mpqc-2.3.1/0000755001335200001440000000000010410320760012023 5ustar cljanssusersmpqc-2.3.1/CITATION0000644001335200001440000000204010410310706013153 0ustar cljanssusers CITING RESULTS PRODUCED WITH MPQC If you publish results using MPQC, please cite it using: An unmodified standard release: The Massively Parallel Quantum Chemistry Program (MPQC), Version 2.3.1, Curtis L. Janssen, Ida B. Nielsen, Matt L. Leininger, Edward F. Valeev, Edward T. Seidl, Sandia National Laboratories, Livermore, CA, USA, 2004. A modified release: The Massively Parallel Quantum Chemistry Program (MPQC), Version 2.3.1, Curtis L. Janssen, Ida B. Nielsen, Matt L. Leininger, Edward F. Valeev, Edward T. Seidl, Sandia National Laboratories, Livermore, CA, 2004. Modified by An Author, institution, location, year. The literature citation in bibtex format is: @InProceedings{Janssen95, Author = "C. Janssen and E. Seidl and M. Colvin", title = "Object-Oriented Implementation of Parallel Ab Initio Programs", booktitle = "ACS Symposium Series, Parallel Computing in Computational Chemistry", volume = 592, year = 1995 } Also, please include the scientific citations for the methods and basis sets you use. mpqc-2.3.1/CHANGES0000644001335200001440000002372110410320572013024 0ustar cljanssusers MPQC REVISION HISTORY Following is a brief summary of changes made in each release of MPQC. * 2006-03-22: MPQC-2.3.1 o MCSearch added for cubic interpolation during quasi-Newton line searches. o Added KMLYP method. o Updated libtool to version 1.5.22. o SumDenFunctional returns correct HF exchange coefficient when using nested ACM functionals. This could change the results from certain, uncommon inputs. o Other minor bug fixes, enhancements, and documentation improvements. * 2005-10-16: MPQC-2.3.0 o Common Component Architecture interfaces for energies and integrals are now available. o Updated to a more recent version of the EMSL basis sets. This will change results in many cases. o Polarization consistent basis sets added. o Test suite inputs and results have been moved from a separate file into the main release. o "make" targets are now available to automatically check results. o "mpqcrun" can be used to simply starting MPQC runs, particulary parallel runs. o Complementary Auxiliary Basis Set (CABS) version of the MP2-R12 method [see Chem. Phys. Lett. 395, 190 (2004)]. o MP2-R12/A' method with split virtual space (virtual orbitals constructed from a separate Gaussian basis). o Novel Brillouin condition-free versions of the MP2-R12/A' method. o A new exception infrastructure has been added. o Numerous numerical improvements, compiler bug work-arounds, and bug fixes. o Checkpoint files made with earlier versions of MPQC utilizing more than one processor will not work 2.3.0 or later versions. * 2004-12-18: MPQC-2.2.3 o Documention errors and omissions corrected. o Command man pages generated automatically. o bison and flex are no longer required. o Will now compile with MPICH2. o Maintain symmetry in optimizations of large molecules. o Improved ease of builds within the source directory. o Fixed density value computations. o Port to Cray X1 (correctness of results not checked). o Port to G5/OS X (correctness of results not checked). * 2004-04-28: MPQC-2.2.2 o Can now compile with GCC 3.4.0. o Switched from ieee_{set,get}_fp_control to fenv functions. o More architecture types recognized, including pentium4. o The getnwbas.pl and parsenwbas.pl work with recent versions of the EMSL Basis Set Database. o Libtool flags are now accessible with sc-config. o Psi 3 compatibility classes have been updated. * 2003-12-26: MPQC-2.2.1 o Fixed a problem where FORTRAN files caused builds of shared libraries to fail. o Duplicate identifiers for AMD64 shared library builds have been fixed. o The SONAME of this release is 5:1:0. GCC 3.2 is the official C++ ABI. * 2003-12-04: MPQC-2.2.0 o (ABS) MP2-R12 method added (Edward Valeev). o ARMCIMemoryGrp added. o Better threading parallelism. o The SONAME of this release is 5:0:0. GCC 3.2 is the official C++ ABI. * 2003-09-26: MPQC-2.1.5 o Fixes for shared library support (Michael Banck) o Minor documentation updates. * 2003-07-22: MPQC-2.1.4 o Fixes a problem that occurs when optimizing with GCC 3.3. o Now works with more recent versions of bison, flex, and autoconf. o Upgraded libtool to 1.5 (this requires recent versions of automake/autoconf). o Bug in the charge computation for Extended Huckel is fixed. o sc-config --cppflags should always give the correct include path now. o The SONAME of this release is 4:1:0. GCC 3.2 is the official C++ ABI. * 2003-01-10: MPQC-2.1.3 o Fixes a problem that occurred with recent versions of bison. Note however that a new problem has emerged in bison 1.875 which is not fixed in this release. o Applied changes to make RPM's easier to build. + The installroot=path assignment can be given on the make command line to specify a temporary install root. + --with-sc-includedir=dir can be used to specify an installation directory for the include files. * 2002-10-14: MPQC-2.1.2 o Bumped SONAME to 4:0:0. GCC 3.2 is the official C++ ABI for 4:0:0. See the --with-build-id configuration documentation for more info. o Remove use of MPI-2 1-sided as this has proved inadequate. o Minor documentation updates. * 2002-04-21: MPQC-2.1.1 o Support recent versions of bison and flex. * 2002-04-18: MPQC-2.1.0 o Everything is now in the "sc" namespace. o Fixed a problem causing redundant output lines with gcc3. o Added extended Huckel theory guesses. o Added configure options: + --enable-always-use-mpi + --with-default-parallel={mpi2,mtmpi} o Begin conversion to use exceptions instead of abort. o Improved MP2 gradient code performance. o Greater than 2GB support for memory keywords. o Symbolic notation for memory keyword supported. Examples: 2KB, 1MB, 1.3GB, 8KIB, 1MIB, 6GIB. o Thread safety issues addressed in MessageGrp classes. o Obsolete code removed. o Fixed accuracy problem affecting mainly single point DFT gradients. * 2002-03-01: MPQC-2.0.4 o Fixed a checkpoint/restart bug introduced in 2.0.2. * 2002-02-17: MPQC-2.0.3 o Problems using newer versions of bison were fixed. Versions up to 1.33 should work. o Avoid duplicate MemoryGrp constructor calls. * 2002-01-24: MPQC-2.0.2 o Several configure problems were fixed. o The keep_guess_wavefunction option was added. This is used to allow the guess wavefunction to be reused for lower symmetry displacements during a frequency calculation. o Unrestricted wavefunctions will now correctly recompute occupations when displaced into lower symmetry. o A stack overflow for very large calculations was fixed. * 2002-01-08: MPQC-2.0.1 o Incorporate some of Michael Banck's Debian porting work. o Improve usability on parallel machines without pthreads. o Minor portability enhancements. * 2001-10-04: MPQC-2.0.0 o Add support for KAI KCC. o Put template instantiations in libraries for Compaq C++. * 2001-08-31: MPQC-2.0.beta.6 html build 2 o Inheritance and collaboration diagrams added to documentation. * 2001-08-29: MPQC-2.0.beta.6 o Make sure MPI_Finalize gets called. o Fixed scpr. o Fixed parallel DFT printing. o Added --enable-production configure option. o Improved MP2 performance. * 2001-07-10: MPQC-2.0.beta.5 o Added Gram-Schmidt orthogonalization of basis functions. o Changed the following basis sets to use 5D instead of 6D: 6-311++G(2d,2p), 6-311++G(3df,3pd), 6-311++G**. o Fixed bugs in MTMPIMemoryGrp exposed by MPI/Pro 1.6.3. o Improved multi-threaded MP2 code. * 2001-04-06: MPQC-2.0.beta.4 o Major API changes + Use RTTI for dynamic casts + Uses smart pointer templates instead of macros + Requires ISO standard C++ compiler + May require patched flex o Clean up geometries when symmetry is specified * 2001-03-08: MPQC-2.0.beta.3 o Object directory can be a subdirectory of the source directory. o Documentation updates. o --enable-stl fixed for standard C++ compilers. * 2001-03-03: MPQC-2.0.beta.2 o New, simplified input format is supported in addition to the objected-oriented input. o Many improvements to the Density Functional Theory code. It is now ready for production use. o Documentation converted to doxygen. o Supports ISO 14882 standard C++. MPQC now might not work with some older compilers. o Nonstandard symmetry frames now work. o All HF and DFT objects can use multi-threading. * 2001-02-25: MPQC-1.2.5 o "make install_devel" fixed for unified source and object dirs. o Symmetry detection in presence of ghost atoms fixed. o GCC 2.95.2 now can be used to compile MPQC. GCC 3.0 and above will not work (this will be fixed in next major release). o Nonstandard symmetry frames do not work. They are detected and will cause an abort (this will be fixed in next major release). o "make -j2" problems fixed. * 2000-09-07: MPQC-1.2.4 o MTMPIMessageGrp will be linked into MPQC if threads and MPI are available. * 2000-01-31: MPQC-1.2.3 o install_devel will now install scconfig.h * 1999-11-04: MPQC-1.2.2 o Turned off core dumps. These could cause problems on the IBM SP. * 1999-10-24: MPQC-1.2.1 o Fix minor problem preventing a smooth compile on AIX. * 1999-10-20: MPQC-1.2 o The 1.1 input files will not work with 1.2 o Ported to IRIX and IRIX64 o Documentation improvements o "make interface" no longer needed * 1999-08-19: MPQC-1.2alpha6 o Use DOC++ for all documentation o Bug fixes and ports to glibc 2.1 and gcc 2.95 o Canonical orthogonalization option * 1998-10-23: MPQC-1.2alpha5 o Multi-threaded CLHF and MP2 gradients o Removed all use of libg++ * 1998-05-25: MPQC-1.2alpha4 o Save/restore and result accuracy bug fixes o Reducing memory requirement for integrals o configure improvements * 1998-04-03: MPQC-1.2alpha3 o Faster integrals with arbitrary angular momentum o Finite displacement Hessian can be used as guess Hessian o Checkpoint override capability added * 1997-10-30: MPQC-1.2alpha2 o Fix a bug affecting optimizations * 1997-10-29: MPQC-1.2alpha1 o Checkpoint files have directory information that can be used to selectively restore objects o Class hierarchy changed under SCF o The molecule class was cleaned up o Many other bug fixes and enhancements * 1997-6-11: MPQC-1.1.2 o Fixed SYSV IPC configuration problem on sgi-irix platforms. o Fixed sample inputs in HTML user manual. * 1997-5-23: MPQC-1.1.1 o GNU-CC specific construct removed. * 1997-5-22: MPQC-1.1.0 mpqc-2.3.1/COPYING.LIB0000644001335200001440000006126107333615127013507 0ustar cljanssusers GNU LIBRARY GENERAL PUBLIC LICENSE Version 2, June 1991 Copyright (C) 1991 Free Software Foundation, Inc. 675 Mass Ave, Cambridge, MA 02139, USA Everyone is permitted to copy and distribute verbatim copies of this license document, but changing it is not allowed. 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You should have received a copy of the GNU Library General Public License along with this library; if not, write to the Free Software Foundation, Inc., 675 Mass Ave, Cambridge, MA 02139, USA. Also add information on how to contact you by electronic and paper mail. You should also get your employer (if you work as a programmer) or your school, if any, to sign a "copyright disclaimer" for the library, if necessary. Here is a sample; alter the names: Yoyodyne, Inc., hereby disclaims all copyright interest in the library `Frob' (a library for tweaking knobs) written by James Random Hacker. , 1 April 1990 Ty Coon, President of Vice That's all there is to it! mpqc-2.3.1/COPYING0000644001335200001440000004307607333615127013106 0ustar cljanssusers GNU GENERAL PUBLIC LICENSE Version 2, June 1991 Copyright (C) 1989, 1991 Free Software Foundation, Inc. 675 Mass Ave, Cambridge, MA 02139, USA Everyone is permitted to copy and distribute verbatim copies of this license document, but changing it is not allowed. Preamble The licenses for most software are designed to take away your freedom to share and change it. By contrast, the GNU General Public License is intended to guarantee your freedom to share and change free software--to make sure the software is free for all its users. This General Public License applies to most of the Free Software Foundation's software and to any other program whose authors commit to using it. (Some other Free Software Foundation software is covered by the GNU Library General Public License instead.) You can apply it to your programs, too. When we speak of free software, we are referring to freedom, not price. Our General Public Licenses are designed to make sure that you have the freedom to distribute copies of free software (and charge for this service if you wish), that you receive source code or can get it if you want it, that you can change the software or use pieces of it in new free programs; and that you know you can do these things. To protect your rights, we need to make restrictions that forbid anyone to deny you these rights or to ask you to surrender the rights. These restrictions translate to certain responsibilities for you if you distribute copies of the software, or if you modify it. For example, if you distribute copies of such a program, whether gratis or for a fee, you must give the recipients all the rights that you have. You must make sure that they, too, receive or can get the source code. And you must show them these terms so they know their rights. We protect your rights with two steps: (1) copyright the software, and (2) offer you this license which gives you legal permission to copy, distribute and/or modify the software. Also, for each author's protection and ours, we want to make certain that everyone understands that there is no warranty for this free software. If the software is modified by someone else and passed on, we want its recipients to know that what they have is not the original, so that any problems introduced by others will not reflect on the original authors' reputations. Finally, any free program is threatened constantly by software patents. We wish to avoid the danger that redistributors of a free program will individually obtain patent licenses, in effect making the program proprietary. To prevent this, we have made it clear that any patent must be licensed for everyone's free use or not licensed at all. The precise terms and conditions for copying, distribution and modification follow. GNU GENERAL PUBLIC LICENSE TERMS AND CONDITIONS FOR COPYING, DISTRIBUTION AND MODIFICATION 0. This License applies to any program or other work which contains a notice placed by the copyright holder saying it may be distributed under the terms of this General Public License. The "Program", below, refers to any such program or work, and a "work based on the Program" means either the Program or any derivative work under copyright law: that is to say, a work containing the Program or a portion of it, either verbatim or with modifications and/or translated into another language. (Hereinafter, translation is included without limitation in the term "modification".) Each licensee is addressed as "you". Activities other than copying, distribution and modification are not covered by this License; they are outside its scope. The act of running the Program is not restricted, and the output from the Program is covered only if its contents constitute a work based on the Program (independent of having been made by running the Program). Whether that is true depends on what the Program does. 1. You may copy and distribute verbatim copies of the Program's source code as you receive it, in any medium, provided that you conspicuously and appropriately publish on each copy an appropriate copyright notice and disclaimer of warranty; keep intact all the notices that refer to this License and to the absence of any warranty; and give any other recipients of the Program a copy of this License along with the Program. You may charge a fee for the physical act of transferring a copy, and you may at your option offer warranty protection in exchange for a fee. 2. You may modify your copy or copies of the Program or any portion of it, thus forming a work based on the Program, and copy and distribute such modifications or work under the terms of Section 1 above, provided that you also meet all of these conditions: a) You must cause the modified files to carry prominent notices stating that you changed the files and the date of any change. b) You must cause any work that you distribute or publish, that in whole or in part contains or is derived from the Program or any part thereof, to be licensed as a whole at no charge to all third parties under the terms of this License. c) If the modified program normally reads commands interactively when run, you must cause it, when started running for such interactive use in the most ordinary way, to print or display an announcement including an appropriate copyright notice and a notice that there is no warranty (or else, saying that you provide a warranty) and that users may redistribute the program under these conditions, and telling the user how to view a copy of this License. (Exception: if the Program itself is interactive but does not normally print such an announcement, your work based on the Program is not required to print an announcement.) These requirements apply to the modified work as a whole. If identifiable sections of that work are not derived from the Program, and can be reasonably considered independent and separate works in themselves, then this License, and its terms, do not apply to those sections when you distribute them as separate works. But when you distribute the same sections as part of a whole which is a work based on the Program, the distribution of the whole must be on the terms of this License, whose permissions for other licensees extend to the entire whole, and thus to each and every part regardless of who wrote it. Thus, it is not the intent of this section to claim rights or contest your rights to work written entirely by you; rather, the intent is to exercise the right to control the distribution of derivative or collective works based on the Program. In addition, mere aggregation of another work not based on the Program with the Program (or with a work based on the Program) on a volume of a storage or distribution medium does not bring the other work under the scope of this License. 3. You may copy and distribute the Program (or a work based on it, under Section 2) in object code or executable form under the terms of Sections 1 and 2 above provided that you also do one of the following: a) Accompany it with the complete corresponding machine-readable source code, which must be distributed under the terms of Sections 1 and 2 above on a medium customarily used for software interchange; or, b) Accompany it with a written offer, valid for at least three years, to give any third party, for a charge no more than your cost of physically performing source distribution, a complete machine-readable copy of the corresponding source code, to be distributed under the terms of Sections 1 and 2 above on a medium customarily used for software interchange; or, c) Accompany it with the information you received as to the offer to distribute corresponding source code. (This alternative is allowed only for noncommercial distribution and only if you received the program in object code or executable form with such an offer, in accord with Subsection b above.) The source code for a work means the preferred form of the work for making modifications to it. For an executable work, complete source code means all the source code for all modules it contains, plus any associated interface definition files, plus the scripts used to control compilation and installation of the executable. However, as a special exception, the source code distributed need not include anything that is normally distributed (in either source or binary form) with the major components (compiler, kernel, and so on) of the operating system on which the executable runs, unless that component itself accompanies the executable. If distribution of executable or object code is made by offering access to copy from a designated place, then offering equivalent access to copy the source code from the same place counts as distribution of the source code, even though third parties are not compelled to copy the source along with the object code. 4. You may not copy, modify, sublicense, or distribute the Program except as expressly provided under this License. Any attempt otherwise to copy, modify, sublicense or distribute the Program is void, and will automatically terminate your rights under this License. However, parties who have received copies, or rights, from you under this License will not have their licenses terminated so long as such parties remain in full compliance. 5. You are not required to accept this License, since you have not signed it. However, nothing else grants you permission to modify or distribute the Program or its derivative works. These actions are prohibited by law if you do not accept this License. Therefore, by modifying or distributing the Program (or any work based on the Program), you indicate your acceptance of this License to do so, and all its terms and conditions for copying, distributing or modifying the Program or works based on it. 6. Each time you redistribute the Program (or any work based on the Program), the recipient automatically receives a license from the original licensor to copy, distribute or modify the Program subject to these terms and conditions. You may not impose any further restrictions on the recipients' exercise of the rights granted herein. You are not responsible for enforcing compliance by third parties to this License. 7. If, as a consequence of a court judgment or allegation of patent infringement or for any other reason (not limited to patent issues), conditions are imposed on you (whether by court order, agreement or otherwise) that contradict the conditions of this License, they do not excuse you from the conditions of this License. If you cannot distribute so as to satisfy simultaneously your obligations under this License and any other pertinent obligations, then as a consequence you may not distribute the Program at all. For example, if a patent license would not permit royalty-free redistribution of the Program by all those who receive copies directly or indirectly through you, then the only way you could satisfy both it and this License would be to refrain entirely from distribution of the Program. If any portion of this section is held invalid or unenforceable under any particular circumstance, the balance of the section is intended to apply and the section as a whole is intended to apply in other circumstances. It is not the purpose of this section to induce you to infringe any patents or other property right claims or to contest validity of any such claims; this section has the sole purpose of protecting the integrity of the free software distribution system, which is implemented by public license practices. Many people have made generous contributions to the wide range of software distributed through that system in reliance on consistent application of that system; it is up to the author/donor to decide if he or she is willing to distribute software through any other system and a licensee cannot impose that choice. This section is intended to make thoroughly clear what is believed to be a consequence of the rest of this License. 8. If the distribution and/or use of the Program is restricted in certain countries either by patents or by copyrighted interfaces, the original copyright holder who places the Program under this License may add an explicit geographical distribution limitation excluding those countries, so that distribution is permitted only in or among countries not thus excluded. In such case, this License incorporates the limitation as if written in the body of this License. 9. The Free Software Foundation may publish revised and/or new versions of the General Public License from time to time. Such new versions will be similar in spirit to the present version, but may differ in detail to address new problems or concerns. Each version is given a distinguishing version number. If the Program specifies a version number of this License which applies to it and "any later version", you have the option of following the terms and conditions either of that version or of any later version published by the Free Software Foundation. If the Program does not specify a version number of this License, you may choose any version ever published by the Free Software Foundation. 10. If you wish to incorporate parts of the Program into other free programs whose distribution conditions are different, write to the author to ask for permission. For software which is copyrighted by the Free Software Foundation, write to the Free Software Foundation; we sometimes make exceptions for this. Our decision will be guided by the two goals of preserving the free status of all derivatives of our free software and of promoting the sharing and reuse of software generally. NO WARRANTY 11. BECAUSE THE PROGRAM IS LICENSED FREE OF CHARGE, THERE IS NO WARRANTY FOR THE PROGRAM, TO THE EXTENT PERMITTED BY APPLICABLE LAW. EXCEPT WHEN OTHERWISE STATED IN WRITING THE COPYRIGHT HOLDERS AND/OR OTHER PARTIES PROVIDE THE PROGRAM "AS IS" WITHOUT WARRANTY OF ANY KIND, EITHER EXPRESSED OR IMPLIED, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE. THE ENTIRE RISK AS TO THE QUALITY AND PERFORMANCE OF THE PROGRAM IS WITH YOU. SHOULD THE PROGRAM PROVE DEFECTIVE, YOU ASSUME THE COST OF ALL NECESSARY SERVICING, REPAIR OR CORRECTION. 12. IN NO EVENT UNLESS REQUIRED BY APPLICABLE LAW OR AGREED TO IN WRITING WILL ANY COPYRIGHT HOLDER, OR ANY OTHER PARTY WHO MAY MODIFY AND/OR REDISTRIBUTE THE PROGRAM AS PERMITTED ABOVE, BE LIABLE TO YOU FOR DAMAGES, INCLUDING ANY GENERAL, SPECIAL, INCIDENTAL OR CONSEQUENTIAL DAMAGES ARISING OUT OF THE USE OR INABILITY TO USE THE PROGRAM (INCLUDING BUT NOT LIMITED TO LOSS OF DATA OR DATA BEING RENDERED INACCURATE OR LOSSES SUSTAINED BY YOU OR THIRD PARTIES OR A FAILURE OF THE PROGRAM TO OPERATE WITH ANY OTHER PROGRAMS), EVEN IF SUCH HOLDER OR OTHER PARTY HAS BEEN ADVISED OF THE POSSIBILITY OF SUCH DAMAGES. END OF TERMS AND CONDITIONS Appendix: How to Apply These Terms to Your New Programs If you develop a new program, and you want it to be of the greatest possible use to the public, the best way to achieve this is to make it free software which everyone can redistribute and change under these terms. To do so, attach the following notices to the program. It is safest to attach them to the start of each source file to most effectively convey the exclusion of warranty; and each file should have at least the "copyright" line and a pointer to where the full notice is found. Copyright (C) 19yy This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 675 Mass Ave, Cambridge, MA 02139, USA. Also add information on how to contact you by electronic and paper mail. If the program is interactive, make it output a short notice like this when it starts in an interactive mode: Gnomovision version 69, Copyright (C) 19yy name of author Gnomovision comes with ABSOLUTELY NO WARRANTY; for details type `show w'. This is free software, and you are welcome to redistribute it under certain conditions; type `show c' for details. The hypothetical commands `show w' and `show c' should show the appropriate parts of the General Public License. Of course, the commands you use may be called something other than `show w' and `show c'; they could even be mouse-clicks or menu items--whatever suits your program. You should also get your employer (if you work as a programmer) or your school, if any, to sign a "copyright disclaimer" for the program, if necessary. Here is a sample; alter the names: Yoyodyne, Inc., hereby disclaims all copyright interest in the program `Gnomovision' (which makes passes at compilers) written by James Hacker. , 1 April 1989 Ty Coon, President of Vice This General Public License does not permit incorporating your program into proprietary programs. If your program is a subroutine library, you may consider it more useful to permit linking proprietary applications with the library. If this is what you want to do, use the GNU Library General Public License instead of this License. mpqc-2.3.1/Makefile0000644001335200001440000000404210251412037013465 0ustar cljanssusersTOPDIR=. ifndef SRCDIR SRCDIR=$(shell pwd) endif LOCALMAKEFILE_OPTIONAL = yes include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile ifeq ($(LOCALMAKEFILE_FOUND),yes) SUBDIRS = lib bin src include $(SRCDIR)/$(TOPDIR)/lib/GlobalSubDirs install_devel:: -$(INSTALL) $(INSTALLSCRIPTOPT) libtool $(installroot)$(bindir)/sc-libtool clean:: -rm -f depcheck.cc distclean:: clean -rm -f config.log -rm -f config.status -rm -f libtool else # If the LocalMakefile does not exist we are not in an object directory. # Here we only wish to do administrative tasks, such as make tags. default:: @echo "The LocalMakefile was not found. First run configure in the directory" @echo "you want object code to be placed and then run make there. However," @echo "if you would like to run some administrative commands in the source" @echo "tree, the following targets are available:" @echo @echo " configure Update aclocal.m4 and run configure." @echo " touch Make sure the parser files are more recent than" @echo " the sources. Useful after a CVS checkout." @echo " tags Build a new TAGS file." @echo " ebrowse Build a new BROWSE file for emacs ebrowse." @echo " clean Remove emacs backup files in this and all subdirectories." @echo endif check: check0 check0: cd src/bin/mpqc/validate; $(MAKE) check0 check1: cd src/bin/mpqc/validate; $(MAKE) check1 check2: cd src/bin/mpqc/validate; $(MAKE) check2 check_clean: cd src/bin/mpqc/validate; $(MAKE) check_clean .PHONY: configure configure: aclocal -I lib/autoconf autoconf /bin/rm -rf autom4te.cache .PHONY: touch touch: touch src/bin/mpqc/scan.cc touch src/bin/mpqc/parse.cc touch src/bin/mpqc/parse.h touch src/lib/util/keyval/ipv2_scan.cc touch src/lib/util/keyval/ipv2_parse.cc touch src/lib/util/keyval/ipv2_parse.h .PHONY: tags tags: etags --members `find . -name "*.[hcfCF]"` `find . -name "*.cc"` .PHONY: ebrowse ebrowse: ebrowse `find . -name "*.[hcC]"` `find . -name "*.cc"` .PHONY: clean clean:: /bin/rm -f `find . -name "*~" -print` mpqc-2.3.1/LICENSE0000644001335200001440000000241107333615127013044 0ustar cljanssusers PUBLIC LICENSE ============== The Massively Parallel Quantum Chemistry program is distributed under the GNU General Public License (see the file COPYING). However, the vast majority of code can be distributed under the GNU Library General Public License (see the file COPYING.LIB). The General Public License only applies to some files with a "main" subroutine and "lib/elisp/compile.el". The applicable license is given in each source file. GOVERNMENT LICENSE ================== Furthermore, the US Government retains a limited license in all of the code marked as "Copyright (C) 1996 Limit Point Systems, Inc.", as prescribed in AL 91-7. The US Government license doesn't apply to code that is marked as copyrighted by a party other than Limit Point Systems, Inc., if that code's distribution terms are incompatible with the US Government license. This includes the file "lib/elisp/compile.el". The file "lib/elisp/compile.el" is derived from a component of Free Software Foundation's emacs editor. The full version of emacs is available by anonymous ftp from ftp.gnu.org in the directory /gnu/emacs. EXPORT RESTRICTIONS =================== THIS SOFTWARE CAN ONLY BE EXPORTED IN ACCORDANCE WITH EXISTING EXPORT CONTROL LEGISLATION AND REGULATIONS OF THE US GOVERNMENT. mpqc-2.3.1/configure.in0000644001335200001440000012557610410310706014353 0ustar cljanssusersdefine([sc_mmm_version],[2.3.1]) define([sc_buildid],[]) define([sc_so_version],[8:0:1]) dnl Process this file with autoconf to produce a configure script. define([AC_CACHE_LOAD], )dnl for debugging configure.in define([AC_CACHE_SAVE], )dnl for debugging configure.in AC_INIT(src/lib/util/ref/ref.h) AC_PREREQ(2.55) AC_CONFIG_HEADER(src/lib/scconfig.h) AC_CONFIG_AUX_DIR(bin) AC_CANONICAL_SYSTEM AC_DEFINE_UNQUOTED(HOST_ARCH, "$host") AC_DEFINE_UNQUOTED(TARGET_ARCH, "$target") define([default_prefix_dash],ifelse(sc_buildid, ,[],[-])) define([default_prefix],builtin(format,"/usr/local/mpqc/%s%s%s", sc_mmm_version,default_prefix_dash,sc_buildid)) SC_MMM_VERSION=sc_mmm_version SC_SO_VERSION=sc_so_version AC_SUBST(SC_SO_VERSION) changequote(<<, >>)dnl SC_MAJOR_VERSION=`echo $SC_MMM_VERSION|sed 's/\([0-9]*\)\.[0-9]*\.[0-9]*/\1/'` SC_MINOR_VERSION=`echo $SC_MMM_VERSION|sed 's/[0-9]*\.\([0-9]*\)\.[0-9]*/\1/'` SC_MICRO_VERSION=`echo $SC_MMM_VERSION|sed 's/[0-9]*\.[0-9]*\.\([0-9]*\)/\1/'` changequote([, ])dnl AC_DEFINE_UNQUOTED(SC_MAJOR_VERSION,$SC_MAJOR_VERSION) AC_DEFINE_UNQUOTED(SC_MINOR_VERSION,$SC_MINOR_VERSION) AC_DEFINE_UNQUOTED(SC_MICRO_VERSION,$SC_MICRO_VERSION) EXCLUDED_DIRS= dnl --------- Features --------- AC_ARG_ENABLE(debug, [ --enable-debug Compile with debugging options], [ case $enableval in yes) DEBUG=yes ;; 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then SC_VERSION="$SC_MMM_VERSION-$BUILDID" else SC_VERSION="$SC_MMM_VERSION" fi AC_DEFINE_UNQUOTED(SC_VERSION, "$SC_VERSION") AC_SUBST(SC_VERSION) ac_default_prefix="/usr/local/mpqc/$SC_VERSION" AC_ARG_WITH(cc, [ --with-cc Gives the name of the C compiler to use.], CC=$withval ) AC_ARG_WITH(cxx, [ --with-cxx Gives the name of the C++ compiler to use.], CXX=$withval ) AC_ARG_WITH(f77, [ --with-f77 Gives the name of the FORTRAN 77 compiler to use.], F77=$withval ) AC_ARG_WITH(cxx-optflags, [ --with-cxx-optflags Optimization flags to use with the C++ compiler.], GIVEN_CXXOPTIONS_OPT=$withval ) AC_ARG_WITH(cc-optflags, [ --with-cc-optflags Optimization flags to use with the C compiler.], GIVEN_COPTIONS_OPT=$withval ) DOT=yes AC_ARG_WITH(dot, [ --with-dot Gives the path to the dot graph generator.], DOT=$withval ) AC_ARG_WITH(ranlib, [ --with-ranlib Gives the name of the ranlib program.], RANLIB=$withval ) AC_ARG_WITH(ar, [ --with-ar Names the archive creator.], AR=$withval ) ARFLAGS=r AC_ARG_WITH(ar-flags, [ --with-ar-flags Flags for the the archive creator.], ARFLAGS=$withval ) AC_SUBST(ARFLAGS) AC_ARG_WITH(ld, [ --with-ld Names the object linker.], LD=$withval ) changequote(<<, >>)dnl LAUNCH="%MPQC% [-o %OUTPUT%] %INPUT%" changequote([, ])dnl AC_ARG_WITH(launch, [ --with-launch The mpqcrun script launch string.], LAUNCH=$withval ) AC_SUBST(LAUNCH) changequote(<<, >>)dnl CCALAUNCH="%CCAFE% --ccafe-rc %INPUT% --ccafe-remap-stdio --ccafe-outputdir %OUTPUT%"; 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then AC_PATH_PROG(CCA_CHEM_CONFIG,cca-chem-config,"not-found") fi ] ) dnl --------- Want absolute path for srcdir, not relative. --------- if test X$ac_srcdir_defaulted = Xyes; then case $srcdir in .|..|./*|../*) srcdir=`(cd $srcdir; pwd)` #srcdir=`(cd $srcdir; echo $PWD)` ;; esac fi dnl --------- Get the path to the compile dir. --------- compiledir=`pwd` AC_SUBST(compiledir) dnl --------- Need actual paths for substitution outside of a makefile. --------- if test $exec_prefix = "NONE"; then if test $prefix = "NONE"; then scbindir=$ac_default_prefix/bin; sclibdir=$ac_default_prefix/lib; else scbindir=$prefix/bin; sclibdir=$prefix/lib; fi else scbindir=$exec_prefix/bin sclibdir=$exec_prefix/lib fi AC_SUBST(scbindir) AC_SUBST(sclibdir) dnl --------- Checks for programs. --------- AC_PROG_LN_S AC_PROG_INSTALL AC_PROG_RANLIB AC_PROG_CC dnl ac_prog_cxx's order isn't what i need AC_CHECK_PROGS(CXX, g++ c++ gcc CC cxx xlC_r, gcc) dnl sees if CXX is a GNU compiler AC_PROG_CXX if test ! "$F77" = no ; then AC_PROG_F77 if test "X$have_flibs" = Xno; then AC_F77_LIBRARY_LDFLAGS fi fi FLIBS="$XTRA_FLIBS $FLIBS" AC_PROG_CPP AC_PROG_CXXCPP AC_CHECK_PROG(AR,ar,ar) AC_CHECK_PROG(PERL,perl,perl) AC_CHECK_PROG(WISH,wish,/usr/bin/wish) dnl The lack of certain tools is a show stopper changequote(<<, >>)dnl if [ X$PERL = X ]; then echo "Could not find the program perl. It can be obtained at" echo "ftp://prep.ai.mit.edu/pub/gnu" exit 1 fi changequote([, ])dnl dnl --------- Check for the graph generator used by doxygen DOT_PATH="" if test X$DOT = Xno; then HAVE_DOT=NO elif test X$DOT = Xyes; then AC_CHECK_PROG(HAVE_DOT,dot,YES,NO) else HAVE_DOT=YES DOT_PATH=$DOT fi AC_SUBST(DOT_PATH) AC_SUBST(HAVE_DOT) dnl -------- Checks for cross compiling. ---------- # obsolete starting at autoconf 2.12 #if test X$cross_compiling != Xyes; then #AC_C_CROSS #fi #if test X$cross_compiling = Xyes -a X$target = X$host; then # AC_MSG_ERROR([Cross compiling, but target is host (use --host).]) #fi dnl -------- Checks for compiler/linker options. ---------- # options needed only for optimization COPTIONS_OPT=-O # options needed only for debugging COPTIONS_DBG=-g # options that are always needed COPTIONS_MISC= # options needed only for optimization CXXOPTIONS_OPT=-O # options needed only for debugging CXXOPTIONS_DBG=-g # options that are always needed CXXOPTIONS_MISC= OBJSUF=o LIBSUF=a dnl -- check how dependency information is built -- # The GNU compilers work with: CCDEPENDSUF=none CXXDEPENDSUF=none CCDEPENDFLAGS=-M CXXDEPENDFLAGS=-M /bin/rm -f depcheck.u depcheck.c depcheck.o # Check for an IBM visual age C compiler echo "#include " > depcheck.c $CC $CPPFLAGS $CFLAGS -M depcheck.c > /dev/null 2>&1 if test -f depcheck.u; then CCDEPENDSUF=u fi /bin/rm -f depcheck.u depcheck.c depcheck.o # Check for an IBM visual age C++ compiler echo "#include " > depcheck.cc $CXX $CPPFLAGS $CXXFLAGS -M -E depcheck.cc > /dev/null 2>&1 if test -f depcheck.u; then CXXDEPENDSUF=u CXXDEPENDFLAGS="-M -E" fi /bin/rm -f depcheck.u depcheck.c depcheck.o dnl -- special misc options -- AC_MSG_CHECKING([for miscellaneous flags]) case $target in *-cray-unicos*) if test ! X$GXX = Xyes; then CXXOPTIONS_MISC="$CXXOPTIONS_MISC -h new_for_init" fi AC_MSG_RESULT(cray) ;; *) AC_MSG_RESULT(none) ;; esac dnl -- special optimization options -- AC_MSG_CHECKING([for special optimization options]) case $target in rs6000-ibm-aix3.2.* | rs6000-ibm-aix4.* | powerpc-ibm-aix4.* | powerpc-ibm-aix5.*) if test X$GCC != Xyes; then COPTIONS_OPT="-O -qnolm" fi if test X$GXX != Xyes; then CXXOPTIONS_OPT="-O -qnolm -qrtti" fi AC_MSG_RESULT("rs6000 or powerpc") ;; alphaev6-*) if test X$GCC = Xyes; then COPTIONS_OPT="-O3 -mcpu=ev6" else COPTIONS_OPT="-O5 -arch ev6" fi if test X$GXX = Xyes; then CXXOPTIONS_OPT="-O3 -mcpu=ev6" else CXXOPTIONS_OPT="-O5 -arch ev6" fi AC_MSG_RESULT("alphaev6") ;; alphaev56-*) if test X$GCC = Xyes; then COPTIONS_OPT="-O3 -mcpu=ev56" else COPTIONS_OPT="-O5 -arch ev56" fi if test X$GXX = Xyes; then CXXOPTIONS_OPT="-O3 -mcpu=ev56" else CXXOPTIONS_OPT="-O5 -arch ev56" fi AC_MSG_RESULT("alphaev56") ;; mips*-sgi-irix5*) if test X$GCC != Xyes; then COPTIONS_OPT="-O -Olimit 2000" fi AC_MSG_RESULT("mips*-sgi-irix5") ;; changequote(<<, >>)dnl mips*-sgi-irix6.[01]*) changequote([, ])dnl if test X$GCC != Xyes; then COPTIONS_OPT="-O2 -TENV:use_fp \ -OPT:const_copy_limit=20000:fold_arith_limit=20000:global_limit=20000" fi if test X$GXX != Xyes; then CXXOPTIONS_OPT="-O2 -TENV:use_fp \ -OPT:const_copy_limit=20000:fold_arith_limit=20000:global_limit=20000" fi AC_MSG_RESULT("mips*-sgi-irix6.0 or mips*-sgi-irix6.1") ;; mips*-sgi-irix*) if test X$GCC != Xyes; then COPTIONS_OPT="-O2 -OPT:Olimit=0" fi if test X$GXX != Xyes; then CXXOPTIONS_OPT="-O2 -OPT:Olimit=0" fi AC_MSG_RESULT("mips*-sgi-irix") ;; changequote(<<, >>)dnl i[56]86-*) changequote([, ])dnl if test X$GCC = Xyes; then COPTIONS_OPT="-O2" fi if test X$GXX = Xyes; then CXXOPTIONS_OPT="-O2" fi AC_MSG_RESULT("i586 or i686") ;; i860-intel-*) if test X$GCC != Xyes; then COPTIONS_OPT="-O3 -Knoieee" fi AC_MSG_RESULT("i860") ;; *) AC_MSG_RESULT("none") ;; esac dnl -- special architecture options -- case $target_cpu in i786) opt_target_cpu=pentium4 ;; *) opt_target_cpu=$target_cpu ;; esac if test X$GXX == Xyes; then AC_MSG_CHECKING([for C++ cpu tuning flag]) AC_LANG_SAVE AC_LANG_CPLUSPLUS CXXFLAGS_SAV=$CXXFLAGS CXXFLAGS="-mtune=$opt_target_cpu $CXXFLAGS_SAV" AC_COMPILE_IFELSE([int main(){}],cxx_tuneflag="-mtune",cxx_tuneflag="-mcpu") CXXFLAGS=$CXXFLAGS_SAV AC_LANG_RESTORE AC_MSG_RESULT($cxx_tuneflag) fi if test X$GCC == Xyes; then AC_MSG_CHECKING([for C cpu tuning flag]) CFLAGS_SAV=$CFLAGS CFLAGS="-mtune=$opt_target_cpu $CFLAGS_SAV" AC_COMPILE_IFELSE([int main(){}],cc_tuneflag="-mtune",cc_tuneflag="-mcpu") CFLAGS=$CFLAGS_SAV AC_MSG_RESULT($cc_tuneflag) fi AC_MSG_CHECKING([for special architecture options]) case $target in *-solaris2*) if test X$GCC != Xyes; then CCDEPENDFLAGS="-xM" fi if test X$GXX != Xyes; then CXXDEPENDFLAGS="-xM" fi ;; rs6000-ibm-aix* | powerpc-ibm-aix*) if test X$GCC != Xyes; then LDFLAGS="$LDFLAGS -bmaxdata:0x70000000" fi AC_MSG_RESULT(rs6000 or powerpc) ;; i686-intel-cougar*) COPTIONS_MISC="$COPTIONS_MISC -mcougar" CXXOPTIONS_MISC="$CXXOPTIONS_MISC -mcougar" EXTRADEFINES="-D_REENTRANT $EXTRADEFINES" if test X$cross_compiling = Xyes; then AR=tflop-ar fi AC_MSG_RESULT(teraflop cougar) ;; changequote(<<, >>)dnl i[4567]86-* | pentium-* | pentium4-* | pentiumpro-* | k6-* | athlon-*) changequote([, ])dnl if test X$STRICT_ARCH = Xyes; then cxx_cpu_arch_option="-march=$opt_target_cpu" cc_cpu_arch_option="-march=$opt_target_cpu" else cxx_cpu_arch_option="$cxx_tuneflag=$opt_target_cpu" cc_cpu_arch_option="$cc_tuneflag=$opt_target_cpu" fi if test X$GCC = Xyes; then COPTIONS_OPT="$COPTIONS_OPT $cc_cpu_arch_option" fi if test X$GXX = Xyes; then CXXOPTIONS_OPT="$CXXOPTIONS_OPT $cxx_cpu_arch_option" fi AC_MSG_RESULT(IA-32: $cpu_arch_option) ;; i860-intel-puma*) if test X$GCC = Xyes; then COPTIONS_MISC="$COPTIONS_MISC -mpuma" else COPTIONS_MISC="$COPTIONS_MISC -D__PUMAGON__" COPTIONS_MISC="$COPTIONS_MISC -L$PARAGON_XDEV/paragon/lib-coff/puma" COPTIONS_MISC="$COPTIONS_MISC -YS,$PARAGON_XDEV/paragon/lib-coff/puma" COPTIONS_MISC="$COPTIONS_MISC -lpuma -lm -lkmath" COPTIONS_MISC="$COPTIONS_MISC $PARAGON_XDEV/paragon/lib-coff/puma/libstubs.o" fi if test X$GXX = Xyes; then CXXOPTIONS_MISC="$CXXOPTIONS_MISC -mpuma" fi if test X$cross_compiling = Xyes; then AR=ar860 fi AC_MSG_RESULT(paragon puma) ;; i860-intel-sunmos*) if test X$GCC = Xyes; then COPTIONS_MISC="$COPTIONS_MISC -msunmos" else COPTIONS_MISC="$COPTIONS_MISC -DSUNMOS -D__PUMAGON__" COPTIONS_MISC="$COPTIONS_MISC -L$PARAGON_XDEV/paragon/lib-coff/sunmos" COPTIONS_MISC="$COPTIONS_MISC -Wl,-d0x4000000,-k" COPTIONS_MISC="$COPTIONS_MISC -YS,$PARAGON_XDEV/paragon/lib-coff/sunmos" COPTIONS_MISC="$COPTIONS_MISC -lm -lsunmos -lm" fi if test X$GXX = Xyes; then CXXOPTIONS_MISC="$CXXOPTIONS_MISC -msunmos" fi if test X$cross_compiling = Xyes; then AR=ar860 fi AC_MSG_RESULT(paragon sunmos) ;; i860-intel-osf*) if test X$GCC = Xyes; then COPTIONS_MISC="$COPTIONS_MISC -mnx" fi if test X$GXX = Xyes; then CXXOPTIONS_MISC="$CXXOPTIONS_MISC -mnx" fi if test X$cross_compiling = Xyes; then AR=ar860 fi AC_MSG_RESULT(paragon osf) ;; *) AC_MSG_RESULT("none") ;; esac dnl -- check for overriden optimization options -- if test -n "$GIVEN_COPTIONS_OPT"; then COPTIONS_OPT=$GIVEN_COPTIONS_OPT AC_MSG_NOTICE("overriding C optimization flags with $COPTIONS_OPT") fi if test -n "$GIVEN_CXXOPTIONS_OPT"; then CXXOPTIONS_OPT=$GIVEN_CXXOPTIONS_OPT AC_MSG_NOTICE("overriding C++ optimization flags with $CXXOPTIONS_OPT") fi dnl ----------- check for C++ typename --------------- dnl This is done before template flags are set to avoid dnl undefined symbol problems. AC_LANG_SAVE AC_LANG_CPLUSPLUS AC_MSG_CHECKING("for C++ typename keyword") AC_TRY_LINK([ class X { public: typedef int t; X(){} }; template void f(T i) {typename T::t x;} ],[ X g; f(g); ],[ AC_DEFINE(HAVE_TYPENAME) AC_MSG_RESULT("yes") ], AC_MSG_RESULT("no") ); AC_LANG_RESTORE dnl ----------- check for C++ restrict extension --------------- AC_LANG_SAVE AC_LANG_CPLUSPLUS AC_TRY_LINK(,[double *restrict x=0;],AC_DEFINE(CXX_RESTRICT)) AC_LANG_RESTORE dnl ---------- Checks for C++ header files. ----------- AC_LANG_SAVE AC_LANG_CPLUSPLUS AC_CHECK_HEADERS(iostream sstream) AC_LANG_RESTORE AC_MSG_CHECKING(iostream name) if test x$ac_cv_header_iostream = xyes; then iostream=iostream else iostream=iostream.h fi AC_MSG_RESULT($iostream) dnl ----------- check for namespace std --------------- AC_LANG_SAVE AC_LANG_CPLUSPLUS AC_MSG_CHECKING("for namespace std") AC_TRY_LINK([ #include <$iostream> using namespace std; ],[ ostream &o = cout; o << endl; ],[ AC_DEFINE(USING_NAMESPACE_STD) NAMESPACE_STD=std:: AC_MSG_RESULT("yes") ], NAMESPACE_STD= AC_MSG_RESULT("no") ); AC_LANG_RESTORE dnl ----------- check for GNU libc++-v3 prerelease bug --------------- if test X$GXX = Xyes; then AC_LANG_SAVE AC_LANG_CPLUSPLUS AC_MSG_CHECKING("for GNU libc++-v3 prerelease bug") AC_TRY_LINK([ #include #include <$iostream> ],[ ],[ AC_MSG_RESULT("no") ], EXTRADEFINES="$EXTRADEFINES -D_ISOC99_SOURCE=1" AC_MSG_RESULT("yes") ); AC_LANG_RESTORE fi dnl -- other options -- if test $DEBUG = yes; then CFLAGS="$COPTIONS_DBG $COPTIONS_MISC" CXXFLAGS="$CXXOPTIONS_DBG $CXXOPTIONS_MISC" LDFLAGS="$LDFLAGS -g" elif test $DEBUG = opt; then CFLAGS="$COPTIONS_DBG $COPTIONS_OPT $COPTIONS_MISC" CXXFLAGS="$CXXOPTIONS_DBG $CXXOPTIONS_OPT $CXXOPTIONS_MISC" LDFLAGS="$LDFLAGS -g" else CFLAGS="$COPTIONS_OPT $COPTIONS_MISC" CXXFLAGS="$CXXOPTIONS_OPT $CXXOPTIONS_MISC" fi AC_SUBST(EXTRAINCLUDE) AC_SUBST(CFLAGS) AC_SUBST(CXXFLAGS) AC_SUBST(LDFLAGS) AC_SUBST(LIBDIRS) AC_SUBST(OBJSUF) AC_SUBST(LIBSUF) AC_SUBST(CCDEPENDSUF) AC_SUBST(CXXDEPENDSUF) AC_SUBST(CCDEPENDFLAGS) AC_SUBST(CXXDEPENDFLAGS) dnl -------- Checks for architecture specific features. -------- dnl (Doesn't work for cross compilation.) dnl AC_CHECK_SIZEOF(void*) dnl This version works on more machines without the need to run dnl a test program. AC_DEFUN([SC_C_BIGENDIAN], [AC_CHECK_HEADERS(fp.h endian.h machine/endian.h sys/endian.h sys/machine.h) AC_CACHE_CHECK(whether byte ordering is bigendian, sc_cv_c_bigendian, [sc_cv_c_bigendian=unknown # See if sys/param.h defines the BYTE_ORDER macro. AC_TRY_COMPILE([#include "confdefs.h" #ifdef HAVE_FP_H #include #endif #ifdef HAVE_ENDIAN_H #include #endif #ifdef HAVE_MACHINE_ENDIAN_H #include #endif #ifdef HAVE_SYS_ENDIAN_H #include #endif #ifdef HAVE_SYS_MACHINE_H #include #endif #include #include ], [ #if !BYTE_ORDER || !BIG_ENDIAN || !LITTLE_ENDIAN bogus endian macros #endif], [# It does; now see whether it defined to BIG_ENDIAN or not. AC_TRY_COMPILE([#include "confdefs.h" #ifdef HAVE_FP_H #include #endif #ifdef HAVE_MP_H #include #endif #ifdef HAVE_ENDIAN_H #include #endif #ifdef HAVE_MACHINE_ENDIAN_H #include #endif #ifdef HAVE_SYS_ENDIAN_H #include #endif #ifdef HAVE_SYS_MACHINE_H #include #endif #include #include ], [ #if BYTE_ORDER != BIG_ENDIAN not big endian #endif], sc_cv_c_bigendian=yes, sc_cv_c_bigendian=no)]) if test $sc_cv_c_bigendian = unknown; then AC_TRY_RUN([main () { /* Are we little or big endian? From Harbison&Steele. */ union { long l; char c[sizeof (long)]; } u; u.l = 1; exit (u.c[sizeof (long) - 1] == 1); }], sc_cv_c_bigendian=no, sc_cv_c_bigendian=yes, AC_MSG_ERROR([Could not determine endianness and cross compiling]) ) fi]) if test $sc_cv_c_bigendian = yes; then AC_DEFINE(WORDS_BIGENDIAN) fi ]) SC_C_BIGENDIAN dnl --------- Checks for libraries. --------- dnl -- libpthread should be linked in last. dnl -- Check on pthread_join since pthread_create, but not pthread_join, dnl -- seems to be in libc on IRIX and we must generate a -lpthread in LIBS. if test "(" X$PARALLEL = Xyes -a X$THREADS != Xno ")" -o X$THREADS = Xyes; then AC_MSG_CHECKING([pthreads]) dnl see if posix threads are automatically linked ... AC_LANG_SAVE AC_LANG_CPLUSPLUS LIBSSAV="$LIBS" AC_TRY_LINK([#include ],[pthread_join(0,0);],[ HAVE_PTHREAD=yes],[ HAVE_PTHREAD=no]) AC_LANG_RESTORE dnl see if posix threads are in -lpthread if test $HAVE_PTHREAD = no; then AC_LANG_SAVE AC_LANG_CPLUSPLUS LIBSSAV="$LIBS" LIBS="$LIBS -lpthread" AC_TRY_LINK([#include ],[pthread_join(0,0);],[ HAVE_PTHREAD=yes],[ HAVE_PTHREAD=no LIBS="$LIBSSAV"]) AC_LANG_RESTORE fi dnl see if posix threads are in -lpthreads if test $HAVE_PTHREAD = no; then AC_LANG_SAVE AC_LANG_CPLUSPLUS LIBSSAV="$LIBS" LIBS="$LIBS -lpthreads" AC_TRY_LINK([#include ],[pthread_join(0,0);],[ HAVE_PTHREAD=yes],[ HAVE_PTHREAD=no LIBS="$LIBSSAV"]) AC_LANG_RESTORE fi AC_MSG_RESULT($HAVE_PTHREAD) fi if test X$HAVE_PTHREAD = Xyes; then AC_DEFINE(HAVE_PTHREAD) EXTRADEFINES="-D_REENTRANT $EXTRADEFINES" AC_CHECK_FUNC(pthread_attr_getstacksize) AC_CHECK_FUNC(pthread_attr_setstacksize) AC_CHECK_FUNC(pthread_attr_setscope) AC_CHECK_FUNC(pthread_attr_getscope) AC_CHECK_FUNC(pthread_attr_setinheritsched) AC_CHECK_FUNC(pthread_attr_getinheritsched) AC_CHECK_FUNC(pthread_attr_setschedpolicy) AC_CHECK_FUNC(pthread_attr_getschedpolicy) AC_CHECK_FUNC(pthread_attr_setschedparam) AC_CHECK_FUNC(pthread_attr_getschedparam) AC_CHECK_FUNC(sched_get_priority_max) AC_CHECK_FUNC(sched_get_priority_min) fi AC_CHECK_LIB(dl,main) dnl commented out for Cray X1 (-lsun falsely detected) dnl AC_CHECK_LIB(sun,main) AC_CHECK_LIB(m,main) AC_CHECK_LIB(fl,main) AC_CHECK_HEADER(perf.h,[ AC_CHECK_LIB(perf,perf_set_config,[ HAVE_PERF=yes LIBS="-lperf $LIBS" AC_DEFINE(HAVE_PERF) ]) ] ) AC_CHECK_HEADER(execinfo.h,HAVE_EXECINFO_H_INC=1) AC_CHECK_FUNC(backtrace, HAVE_BACKTRACE_FUNC=1) AC_CHECK_FUNC(backtrace_symbols_fd, HAVE_BACKTRACE_SYMBOLS_FD_FUNC=1) if test -n "$HAVE_EXECINFO_H_INC" -a -n "$HAVE_BACKTRACE_FUNC" -a -n "$HAVE_BACKTRACE_SYMBOLS_FD_FUNC"; then AC_DEFINE(HAVE_BACKTRACE) fi if test X$PARALLEL = Xyes; then dnl ----- check for the mpi library AC_LANG_SAVE AC_LANG_CPLUSPLUS dnl Must use try_link since check_header runs cpp which doesn't dnl always find mpi.h (if mpicc and no -I is used for example) AC_MSG_CHECKING(for mpi.h) AC_TRY_LINK([#include ],[],have_mpi_h=yes,have_mpi_h=no) AC_MSG_RESULT($have_mpi_h) if test "$have_mpi_h" = yes; then AC_CHECK_FUNC(MPI_Init,HAVE_MPI=yes,HAVE_MPI=no) if test "$HAVE_MPI" = no; then AC_CHECK_LIB(mpi,MPI_Init,[HAVE_MPI=yes;LIBS="-lmpi $LIBS"]) fi if test "$HAVE_MPI" = no; then AC_CHECK_LIB(mpich,MPI_Init,[HAVE_MPI=yes;LIBS="-lmpich $LIBS"]) fi fi if test X$HAVE_MPI = Xyes; then AC_DEFINE(HAVE_MPI) AC_CHECK_FUNC(MPI_File_open, [HAVE_MPIIO=yes;AC_DEFINE(HAVE_MPIIO)]) AC_CHECK_FUNC(MPI_Init_thread, [AC_DEFINE(HAVE_MPI_INIT_THREAD)]) HAVE_MPIPP=no; AC_CHECK_LIB(mpi++,MPI_Abort,[HAVE_MPIPP=yes;LIBS="-lmpi++ $LIBS"]) if test X$HAVE_MPIPP = Xno; then AC_CHECK_LIB(pmpich++,MPI_Abort,[HAVE_MPIPP=yes;LIBS="-lpmpich++ $LIBS"]) fi AC_DEFINE(HAVE_MPIPP) fi AC_LANG_RESTORE fi if test X$HAVE_MPI != Xyes -a $ALWAYS_USE_MPI = yes; then AC_MSG_ERROR([--enable-always-use-mpi is set but MPI is not available]) elif test $ALWAYS_USE_MPI = yes; then AC_DEFINE(ALWAYS_USE_MPI) fi dnl ------ check for the armci library AC_LANG_SAVE AC_LANG_CPLUSPLUS AC_CHECK_HEADER(armci.h,[ AC_CHECK_FUNC(ARMCI_Init,HAVE_ARMCI=yes,[ AC_CHECK_LIB(armci,ARMCI_Init,[HAVE_ARMCI=yes;LIBS="-larmci $LIBS"]) ]) ]) AC_LANG_RESTORE if test X$HAVE_ARMCI = Xyes; then AC_DEFINE(HAVE_ARMCI) fi if test $DEFAULT_PARALLEL = mtmpi -a X$HAVE_MPI != Xyes; then AC_MSG_ERROR([--with-default-parallel=mtmpi but MPI not available]) fi if test $DEFAULT_PARALLEL = armcimpi -a X$HAVE_MPI != Xyes; then AC_MSG_ERROR([--with-default-parallel=armcimpi but MPI not available]) fi if test $DEFAULT_PARALLEL = armcimpi -a X$HAVE_ARMCI != Xyes; then AC_MSG_ERROR([--with-default-parallel=armcimpi but ARMCI not available]) fi AC_SUBST(HAVE_PERF) AC_SUBST(HAVE_MPI) AC_SUBST(ALWAYS_USE_MPI) AC_SUBST(HAVE_ARMCI) AC_SUBST(HAVE_MPIIO) AC_SUBST(HAVE_PTHREAD) AC_SUBST(EXTRADEFINES) dnl ---------- Checks for header files. ----------- AC_HEADER_STDC AC_CHECK_HEADERS(fcntl.h limits.h sys/ioctl.h sys/time.h unistd.h pwd.h) AC_CHECK_HEADERS(sys/times.h sys/resource.h time.h machine/fpu.h asm/fpu.h) AC_CHECK_HEADERS(termios.h sys/stat.h sys/types.h dlfcn.h stdint.h) dnl -- Checks for typedefs, structures, and compiler characteristics. -- AC_C_CONST AC_TYPE_SIZE_T AC_STRUCT_TM dnl --------- Checks for library functions. --------- AC_TYPE_SIGNAL AC_FUNC_VPRINTF AC_CHECK_FUNCS(strerror sigfillset signal system getpwuid geteuid) AC_CHECK_FUNCS(gethostname time ctime) AC_CHECK_FUNCS(setrlimit setenv) dnl --------- Check for an isnan and make sure it can be used dnl with iostream (it can't on OS X) AC_LANG_SAVE AC_LANG_CPLUSPLUS AC_MSG_CHECKING(isnan and iostream) AC_LINK_IFELSE([ #include #include int main(int,char**) { isnan(1.0); return 0; } ], AC_DEFINE(HAVE_ISNAN) AC_MSG_RESULT(yes), AC_MSG_RESULT(no) ) AC_LANG_RESTORE dnl --------- Check for the glibc extensions to C99 fenv.h. --------- AC_CHECK_HEADERS(fenv.h) AC_CHECK_FUNCS(feenableexcept fedisableexcept) dnl --------- Checks for a C++ linkable fchdir. --------- AC_LANG_SAVE AC_LANG_CPLUSPLUS AC_MSG_CHECKING([fchdir]) AC_TRY_COMPILE([#include ],[ fchdir(0); ],[HAVE_FCHDIR=yes AC_DEFINE(HAVE_FCHDIR) AC_MSG_RESULT(yes)],[ AC_MSG_RESULT(no) HAVE_FCHDIR=no ]) AC_LANG_RESTORE AC_SUBST(HAVE_FCHDIR) dnl --------- Check for ios::fmtflags. --------- AC_LANG_SAVE AC_LANG_CPLUSPLUS AC_MSG_CHECKING([ios::fmtflags]) AC_TRY_COMPILE([#include <$iostream>],[ $NAMESPACE_STD ios::fmtflags flags; ],[HAVE_IOS_FMTFLAGS=yes AC_DEFINE(HAVE_IOS_FMTFLAGS) AC_MSG_RESULT(yes)],[ AC_MSG_RESULT(no) HAVE_IOS_FMTFLAGS=no ]) AC_LANG_RESTORE AC_SUBST(HAVE_IOS_FMTFLAGS) dnl --------- check for long long --------- if test X"$LONGLONG" = Xyes; then AC_LANG_SAVE AC_LANG_CPLUSPLUS AC_MSG_CHECKING(long long) AC_TRY_COMPILE([],[ long long i; ],[AC_DEFINE(HAVE_LONG_LONG) AC_MSG_RESULT(yes)],[ AC_MSG_RESULT(no) ]) AC_LANG_RESTORE fi dnl --------- Check for sgetn. --------- AC_LANG_SAVE AC_LANG_CPLUSPLUS AC_MSG_CHECKING([sgetn]) AC_TRY_COMPILE([#include <$iostream>],[ char *c=0; $NAMESPACE_STD streambuf *s=0; s->sgetn(c,0); ],[HAVE_SGETN=yes AC_DEFINE(HAVE_SGETN) AC_MSG_RESULT(yes)],[ AC_MSG_RESULT(no) HAVE_SGETN=no ]) AC_LANG_RESTORE AC_SUBST(HAVE_SGETN) dnl --------- Check for pubseekoff. --------- AC_LANG_SAVE AC_LANG_CPLUSPLUS AC_MSG_CHECKING([pubseekoff]) AC_TRY_COMPILE([#include <$iostream>],[ $NAMESPACE_STD cout.rdbuf()->pubseekoff(0,$NAMESPACE_STD ios::beg, $NAMESPACE_STD ios::out); ],[HAVE_PUBSEEKOFF=yes AC_DEFINE(HAVE_PUBSEEKOFF) AC_MSG_RESULT(yes)],[ AC_MSG_RESULT(no) HAVE_PUBSEEKOFF=no ]) AC_LANG_RESTORE AC_SUBST(HAVE_PUBSEEKOFF) dnl --------- Check for seekoff. --------- AC_LANG_SAVE AC_LANG_CPLUSPLUS AC_MSG_CHECKING([seekoff]) AC_TRY_COMPILE([#include <$iostream>],[ $NAMESPACE_STD cout.rdbuf()->seekoff(0,$NAMESPACE_STD ios::beg, $NAMESPACE_STD ios::out); ],[HAVE_SEEKOFF=yes AC_DEFINE(HAVE_SEEKOFF) AC_MSG_RESULT(yes)],[ AC_MSG_RESULT(no) HAVE_SEEKOFF=no ]) AC_LANG_RESTORE AC_SUBST(HAVE_SEEKOFF) dnl --------- Check for signal handler argument lists. --------- AC_LANG_SAVE AC_LANG_CPLUSPLUS AC_MSG_CHECKING([signal handler needs ellipsis]) AC_TRY_LINK([ #include extern "C" { typedef void (*signal_handler)(...); void handler(int); } void handler(int) {} ],[ signal(SIGINT, (signal_handler)handler); ], AC_DEFINE(SIGHASELLIP) AC_MSG_RESULT(yes), AC_MSG_RESULT(no)) AC_LANG_RESTORE dnl --------- Checks for rand functions --------- AC_LANG_SAVE AC_LANG_CPLUSPLUS AC_CHECK_FUNCS(drand48) AC_LANG_RESTORE dnl --------- Checks for SYSV IPC. --------- if test "X$SYSVIPC" = Xyes; then AC_CHECK_FUNCS(shmget semget) AC_CHECK_HEADERS(sys/ipc.h sys/sem.h sys/shm.h) AC_MSG_CHECKING([for SYSV IPC]) if test X$ac_cv_func_shmget = Xyes -a \ X$ac_cv_func_semget = Xyes -a \ X$ac_cv_header_sys_ipc_h = Xyes -a \ X$ac_cv_header_sys_sem_h = Xyes -a \ X$ac_cv_header_sys_shm_h = Xyes; then HAVE_SYSV_IPC=yes AC_DEFINE(HAVE_SYSV_IPC) else HAVE_SYSV_IPC=no fi AC_MSG_RESULT($HAVE_SYSV_IPC) AC_SUBST(HAVE_SYSV_IPC) else HAVE_SYSV_IPC=no AC_SUBST(HAVE_SYSV_IPC) fi AC_LANG_SAVE AC_LANG_CPLUSPLUS AC_MSG_CHECKING([if semctl requires semun]) AC_TRY_LINK([ #include #include #include ],[ int val = 0; semctl(0,0,0,val); ],[ case $target in *-sgi-irix*) AC_DEFINE(SEMCTL_REQUIRES_SEMUN) AC_MSG_RESULT(sgi-irix -- yes) ;; *) AC_MSG_RESULT(no) ;; esac ], AC_DEFINE(SEMCTL_REQUIRES_SEMUN) AC_MSG_RESULT(yes)) AC_LANG_RESTORE dnl ----------- See if Fortran works -------------- AC_MSG_CHECKING(if fortran compiler works) if test -n "$F77" -a "$F77" != no ; then /bin/rm -f ffunc.f flink.c echo " program main" > ffunc.f echo " end" >> ffunc.f if $F77 -o ffunc ffunc.f 1>&5 2>&5; then AC_MSG_RESULT(yes) else AC_MSG_RESULT(no) AC_MSG_FAILURE(fortran compiler does not work) fi /bin/rm -f ffunc ffunc.f fi dnl ----------- Fortran symbol names -------------- AC_MSG_CHECKING(fortran symbols) if test -n "$F77" -a "$F77" != no ; then /bin/rm -f ffunc.f flink.c echo " subroutine ffunc()" > ffunc.f echo " return" >> ffunc.f echo " end" >> ffunc.f $F77 -c ffunc.f 1>/dev/null 2>/dev/null echo "main(){ FF(); return 0; }" > flink.c if $CC -o flink -DFF=ffunc flink.c ffunc.o $LDFLAGS $LIBS 1>/dev/null 2>/dev/null; then AC_MSG_RESULT(same as C) F77_SYMBOLS=symbol elif $CC -o flink -DFF=ffunc_ flink.c ffunc.o $LDFLAGS $LIBS 1>/dev/null 2>/dev/null; then AC_MSG_RESULT(lowercase with underscore) F77_SYMBOLS=symbol_ elif $CC -o flink -DFF=FFUNC flink.c ffunc.o $LDFLAGS $LIBS 1>/dev/null 2>/dev/null; then AC_MSG_RESULT(uppercase) F77_SYMBOLS=SYMBOL elif $CC -o flink -DFF=FFUNC_ flink.c ffunc.o $LDFLAGS $LIBS 1>/dev/null 2>/dev/null; then AC_MSG_RESULT(uppercase with underscore) F77_SYMBOLS=SYMBOL_ else AC_MSG_RESULT(giving up) AC_MSG_ERROR(could not determine F77 symbol names) fi /bin/rm -f ffunc.f ffunc.o flink flink.c flink.o ffunc else F77_SYMBOLS=symbol_ AC_MSG_RESULT(guessing lowercase with underscore) fi AC_SUBST(F77_SYMBOLS) dnl ----------- check for FORTRAN libraries -------------- AC_LANG_SAVE AC_LANG_CPLUSPLUS LIBSSAV="$LIBS" LIBS="$LIBSSAV $FLIBS" LIBBLAS="" F77_DGEMM=`$PERL $srcdir/bin/mkf77sym.pl.in -method $F77_SYMBOLS DAXPY` AC_CHECK_FUNC($F77_DGEMM,HAVE_BLAS=yes,[ AC_CHECK_LIB(essl,$F77_DGEMM,[HAVE_BLAS=yes;LIBBLAS="-lessl"], AC_CHECK_LIB(blas,$F77_DGEMM,[HAVE_BLAS=yes;LIBBLAS="-lblas"]) )] ) if test X$HAVE_BLAS != Xyes; then LIBSSAV2="$LIBS" LIBS="-latlas $LIBS" AC_CHECK_LIB(f77blas,$F77_DGEMM,[HAVE_BLAS=yes;LIBBLAS="-lf77blas -latlas"], LIBS="$LIBSSAV2") fi AC_SUBST(HAVE_BLAS) if test X$HAVE_BLAS != Xyes; then echo "WARNING: Could not link to the BLAS library. It can be obtained at" echo "http://www.netlib.org/blas. Use --with-libdirs and/or --with-libs" echo "to specify the name of the library." AC_MSG_ERROR([BLAS is required to complete the build]) fi LIBS="$LIBSSAV $LIBBLAS $FLIBS" LIBLAPACK="" F77_DGESVD=`$PERL $srcdir/bin/mkf77sym.pl.in -method $F77_SYMBOLS DGESVD` AC_CHECK_FUNC($F77_DGESVD,HAVE_LAPACK=yes,[ AC_CHECK_LIB(lapack,$F77_DGESVD,[HAVE_LAPACK=yes;LIBLAPACK="-llapack"] )] ) AC_SUBST(HAVE_LAPACK) if test X$HAVE_LAPACK != Xyes; then echo "Could not link to the LAPACK library. It can be obtained at" echo "http://www.netlib.org/lapack. Use --with-libdirs and/or --with-libs" echo "to specify the name of the library." AC_MSG_ERROR([LAPACK is required to complete the build]) fi FLIBS="$LIBLAPACK $LIBBLAS $FLIBS" AC_LANG_RESTORE dnl ----------- check for Scalable BLAS library -------------- LIBSSAV="$LIBS" LIBS="$LIBS $FLIBS" HAVE_SCALABLE_BLAS=no AC_CHECK_FUNC(sB_init, HAVE_SCALABLE_BLAS=yes,[ AC_CHECK_LIB(sB_BLAS,sB_init,[ HAVE_SCALABLE_BLAS=yes LIBSSAV="-lsB_BLAS $LIBSSAV" ])] ) LIBS="$LIBSSAV" if test $HAVE_SCALABLE_BLAS = yes; then AC_DEFINE(HAVE_SCALABLE_BLAS) fi dnl ----------- NIAMA library checks -------------- AC_LANG_SAVE AC_LANG_CPLUSPLUS AC_CHECK_PROG(NIAMACFG,niama-config,niama-config) if test X$NIAMACFG != X; then LIBSSAV="$LIBS" CPPSAV="$CPPFLAGS" NIAMALIBS="`niama-config --libs` `niama-config --corbalibs`" CPPFLAGS="$CPPFLAGS `niama-config --cppflags`" LIBS="$NIAMALIBS $LIBS" AC_TRY_LINK([ #include ],[ exit(0); ],[ AC_DEFINE(HAVE_NIAMA) ],[ LIBS="$LIBSSAV" CPPFLAGS="$CPPSAV" ] ) fi AC_LANG_RESTORE dnl ----------- libint library checks -------------- AC_LANG_SAVE AC_LANG_CPLUSPLUS AC_CHECK_HEADERS(libint/libint.h, AC_CHECK_LIB(int,init_libint_base, HAVE_LIBINT=yes AC_DEFINE(HAVE_LIBINT) AC_SUBST(HAVE_LIBINT) LIBS="-lint $LIBS" ) ) AC_LANG_RESTORE dnl ----------- libr12 library checks -------------- AC_LANG_SAVE AC_LANG_CPLUSPLUS AC_CHECK_HEADERS(libr12/libr12.h, AC_CHECK_LIB(r12,init_libr12_base, HAVE_LIBR12=yes AC_DEFINE(HAVE_LIBR12) AC_SUBST(HAVE_LIBR12) LIBS="-lr12 $LIBS" ) ) AC_LANG_RESTORE dnl ----------- libderiv library checks -------------- AC_LANG_SAVE AC_LANG_CPLUSPLUS AC_CHECK_HEADERS(libderiv/libderiv.h, AC_CHECK_LIB(deriv,init_libderiv_base, HAVE_LIBDERIV=yes AC_DEFINE(HAVE_LIBDERIV) AC_SUBST(HAVE_LIBDERIV) LIBS="-lderiv $LIBS" ) ) AC_LANG_RESTORE dnl ----------- make sure we have everything for cints and mbptr12 ---------- if test ! X$HAVE_LIBR12 = Xyes -o ! X$HAVE_LIBINT = Xyes; then EXCLUDED_DIRS="-x SRC_LIB_CHEMISTRY_QC_CINTS -x SRC_LIB_CHEMISTRY_QC_MBPTR12 $EXCLUDED_DIRS" fi dnl --------- Template instantiation. --------- if test $template_instantiation = auto; then AC_MSG_CHECKING(choosing template instantiation method) if test X$GXX = Xyes; then AC_MSG_RESULT("gcc (none)") else case $target in *-sgi-irix6.0*) AC_MSG_RESULT("*-sgi-irix6.0* (none)") ;; *-sgi-irix*) template_instantiation=ptused AC_MSG_RESULT("*-sgi-irix* (ptused)") ;; *-cray-unicos*) template_instantiation=craysimp AC_MSG_RESULT("*-cray-unicos* (craysimp)") ;; *-dec-osf*) template_instantiation=repodir AC_MSG_RESULT("*-dec-osf* (repodir)") ;; alpha*) template_instantiation=repodir AC_MSG_RESULT("alpha* non-GNU C++ (repodir)") ;; *-solaris*) template_instantiation=sunexpl AC_MSG_RESULT("*-solaris* (sunexpl)") ;; *) AC_MSG_RESULT("generic non GNU (none)") ;; esac fi fi if test $template_instantiation = auto; then template_instantiation=none fi AC_MSG_CHECKING(template instantiation flags) TMPLINST=no TMPLREPO= TMPLINLIB=no case $template_instantiation in repodir) TMPLREPO=cxx_repository TMPLINLIB=yes ;; craysimp) CXXFLAGS="$CXXFLAGS -h simple_templates" ;; gnurepo) TMPLINST=yes CXXFLAGS="$CXXFLAGS -frepo" AC_MSG_RESULT(gnurepo) ;; gnuexpl) # automatic template instantiation causes problems with libstc++-v3 CXXFLAGS="$CXXFLAGS -fno-implicit-templates" EXPLICIT_TEMPLATE_INSTANTIATION=yes AC_DEFINE(EXPLICIT_TEMPLATE_INSTANTIATION) ;; sunexpl) CXXFLAGS="$CXXFLAGS -instances=explicit" AC_DEFINE(EXPLICIT_TEMPLATE_INSTANTIATION) ;; ptused) CXXFLAGS="$CXXFLAGS -ptused" ;; none) AC_MSG_RESULT(none) ;; *) AC_MSG_RESULT($template_instantiation) AC_MSG_ERROR(unknown template instantiation method) esac AC_SUBST(TMPLINST) AC_SUBST(TMPLREPO) AC_SUBST(TMPLINLIB) dnl --------- Checks that must be done last. --------- AC_MSG_CHECKING([for special flags that must be set last]) case $target in i860-intel-puma*) LDFLAGS="$LDFLAGS -mpuma -mnoieee" AC_MSG_RESULT(paragon puma) ;; i686-intel-cougar*) LDFLAGS="$LDFLAGS -mcougar -mnoieee" AC_MSG_RESULT(teraflop cougar) ;; i860-intel-sunmos*) LDFLAGS="$LDFLAGS -msunmos -mnoieee" AC_MSG_RESULT(paragon sunmos) ;; i860-intel-osf*) LDFLAGS="$LDFLAGS -mnx -mnoieee" AC_MSG_RESULT(osf paragon) ;; *) AC_MSG_RESULT(none) ;; esac dnl --------- Shared library configuration. --------- enablelibtool=yes AC_ARG_ENABLE(libtool, [ --disable-libtool Do not use libtool.], [ case $enableval in yes) ;; no) enablelibtool=no ;; *) AC_MSG_ERROR([Invalid value for --(dis|en)able-libtool ($enableval)]) ;; esac ]) if test "$enablelibtool" = yes; then dnl by default make only static libraries AC_DISABLE_SHARED AC_PROG_LIBTOOL OBJSUF=lo LIBSUF=la else enable_shared=no fi if test "$enable_shared" = "no"; then OBJSUF=o LIBSUF=a fi ENABLESHARED=$enable_shared AC_SUBST(ENABLESHARED) dnl --------- CCA component configuration --------- if test $components == "yes"; then if test $HAVE_MPI == "yes" && test $HAVE_MPIPP == "no"; then AC_MSG_ERROR([libmpi++ needed for mpi cca components]) fi if test -z $CCA_CHEM_CONFIG && ! test -x $CCA_CHEM_CONFIG; then AC_MSG_ERROR([cca-chem-config is required to build CCA component code]) fi CCA_CHEM_INCLUDE=`$CCA_CHEM_CONFIG --includedir` CCA_CHEM_LIB=`$CCA_CHEM_CONFIG --libdir` CCA_CHEM_PREFIX=`$CCA_CHEM_CONFIG --prefix` CCA_CHEM_REPO=$CCA_CHEM_PREFIX/repo AC_SUBST(CCA_CHEM_INCLUDE) AC_SUBST(CCA_CHEM_LIB) AC_SUBST(CCA_CHEM_REPO) CCAFE_CONFIG=`$CCA_CHEM_CONFIG --ccafe-config` ENABLE_PYTHON="no" # no need for python checks AC_CHECK_CCA() LIBS="-L$CCAFE_LIB $LIBS" CCA_CHEM_INCLUDE=-I$CCA_CHEM_INCLUDE BABEL_INCLUDE=-I$BABEL_INCLUDE CCA_SPEC_BABEL_INCLUDE=-I$CCA_SPEC_BABEL_INCLUDE CCAFE_INCLUDE="-I$CCAFE_INCLUDE -I$CCAFE_INCLUDE/dc/babel/babel-cca/server" CPPFLAGS="$CPPFLAGS $BABEL_INCLUDE $CCA_SPEC_BABEL_INCLUDE $CCA_CHEM_INCLUDE $CCAFE_INCLUDE" AC_CHECK_HEADER(sidl.h, AC_DEFINE(HAVE_SIDL_HEADERS), AC_MSG_ERROR([problem with babel headers]) ) AC_CHECK_HEADER(gov_cca_IOR.h, AC_DEFINE(HAVE_CCA_SPEC_BABEL_HEADERS), AC_MSG_ERROR([problem with cca-spec-babel headers]) ) AC_CHECK_HEADER(Chemistry_QC_Model_IOR.h, AC_DEFINE(HAVE_CCA_CHEM_HEADERS), AC_MSG_ERROR([problem with cca-chem-generic headers]) ) else EXCLUDED_DIRS="-x LIB_CCA -x SRC_LIB_CHEMISTRY_CCA -x SRC_LIB_CHEMISTRY_QC_INTCCA $EXCLUDED_DIRS" fi dnl --------- Find the list of all sc libraries. --------- SCLIBS=`$PERL $srcdir/bin/listlibs.pl -I$srcdir/src/lib -DLIBSUF=$LIBSUF $srcdir/src/lib` AC_SUBST(SCLIBS) dnl --------- Define the library directory macros. --------- if test "$enableproduction" = "no"; then AC_DEFINE_DIR(SRC_SCLIBDIR, srcdir/lib) fi AC_DEFINE_DIR(INSTALLED_SCLIBDIR, prefix/lib) AC_DEFINE_DIR(SCDATADIR, scdatadir) dnl --------- Create the stub Makefiles. --------- $PERL $srcdir/bin/objectdir.pl $EXCLUDED_DIRS $srcdir AC_OUTPUT(lib/LocalMakefile lib/cca/components.cca bin/sc-config bin/mkf77sym.pl src/bin/mpqc/mpqcrun src/bin/mpqc/ccarun src/bin/mpqc/validate/makeccain.pl doc/doxygen.cfg doc/doxygen.man1.cfg doc/doxygen.man3.cfg) chmod +x bin/sc-config chmod +x src/bin/mpqc/mpqcrun chmod +x src/bin/mpqc/ccarun chmod +x src/bin/mpqc/validate/makeccain.pl mpqc-2.3.1/README0000644001335200001440000000347710301451111012710 0ustar cljanssusers The Massively Parallel Quantum Chemistry Program MPQC 2.3 DESCRIPTION =========== MPQC computes the properties of molecules, ab initio, on a wide variety of computer architectures. MPQC can compute closed shell and general restricted open shell Hartree-Fock energies and gradients, density functional theory energies and gradients, second order open shell perturbation theory (OPT2[2]) and Z-averaged perturbation theory (ZAPT2) energies, and second order closed shell Moeller-Plesset perturbation theory (MP2) energies and gradients. Closed shell energies using (ABS) MP2-R12 are also supported. It also includes an internal coordinate geometry optimizer. MPQC runs on Unix compatible workstations, symmetric multi-processors, and parallel computers. LICENSE ======= This software is distributed under the GNU General Public License or the GNU Library General Public License, as documented in each file. The the US Government retains a limited license in some of the code, as prescribed in AL 91-7. See the files LICENSE and LICENSE.LIB for details and additional information. DISCLAIMER ========== There is no warranty for the program, to the extent permitted by applicable law. Except when otherwise stated in writing the copyright holders and/or other parties provide the program "as is" without warranty of any kind, either expressed or implied, including, but not limited to, the implied warranties of merchantability and fitness for a particular purpose. The entire risk as to the quality and performance of the program is with you. Should the program prove defective, you assume the cost of all necessary servicing, repair or correction. COMPILING AND RUNNING ===================== There are instructions for downloading, compiling, and running MPQC at http://www.mpqc.org mpqc-2.3.1/bin/0000755001335200001440000000000010410320727012576 5ustar cljanssusersmpqc-2.3.1/bin/Makefile0000644001335200001440000000064607707524437014267 0ustar cljanssusersTOPDIR=.. ifndef SRCDIR SRCDIR=$(shell pwd) endif include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile include $(SRCDIR)/$(TOPDIR)/lib/GlobalRules install_devel:: $(INSTALL) $(INSTALLDIROPT) $(installroot)$(bindir) $(INSTALL) $(INSTALLSCRIPTOPT) sc-config $(installroot)$(bindir) $(INSTALL) $(INSTALLSCRIPTOPT) mkf77sym.pl $(installroot)$(bindir)/sc-mkf77sym distclean:: -/bin/rm -f sc-config -/bin/rm -f mkf77sym.pl mpqc-2.3.1/bin/class2tex0000644001335200001440000002543407333615130014446 0ustar cljanssusers#!/usr/bin/perl # Use -*-perl-*- mode in emacs. @files = (); $clssection = "section"; $clssubsection = "subsection"; #for $i (@ARGV) { while ($i = shift) { if ($i eq '-clssection') { $clssection = shift; } elsif ($i eq '-clssubsection') { $clssubsection = shift; } else { @files = (@files, $i); } } @ARGV = @files; $printmember = 0; $printmembercase = 0; $template_param = ''; $class = ''; $classdoc = ''; %item = (); %sectionname = (pri, "Private", pro, "Protected", pub, "Public"); @sectionorder = (pub, pro, pri); while(<>) { while(/^\s*\/\//) { if (/^\s*\/\/\.\s+(.*)/) { do get_doc($1); } elsif (/^\s*\/\/\.\s*$/) { do get_doc(''); } else { last; } } if (/^\s*class\s+([a-zA-Z_][a-zA-Z0-9_]*)/) { do new_class($1,'',''); } elsif (/^\s*template <(.*)>\s*class\s+([a-zA-Z_][a-zA-Z0-9_]*)/) { do new_class($2,$1,''); } elsif (/^\s*template <(.*)>\s*$/) { $tmp_template_param = $1; while (<>) { last; } if (/^\s*class\s+([a-zA-Z_][a-zA-Z0-9_]*)/) { do new_class($1,$tmp_template_param,''); } } elsif (/^\s*private\s*:/) { $interface = 'pri'; } elsif (/^\s*public\s*:/) { $interface = 'pub'; } elsif (/^\s*protected\s*:/) { $interface = 'pro'; } } do write_doc(); sub new_class { # flush out the documentation for the previous class do write_doc(); $class = $_[0]; $template_param = $_[1]; $classdoc = $_[2]; $interface = 'pri'; $private = ''; $protected = ''; $public = ''; } sub write_doc { local($nsection) = keys(%item); if ($classdoc ne '' || $item{'pri'} ne '' || $item{'pro'} ne '' || $item{'pub'} ne '') { $template_param =~ s/_/\\_/g; if (!open(OUTPUT, ">doc/$class.cls.tex")) { die "Can't open doc/$class.cls.tex: $!"; } print "writing $class.cls.tex\n"; if ($template_param eq '') { print OUTPUT "\\$clssection\{The \\clsnm{$class} Class}"; print OUTPUT "\\label{$class}\\index{$class}\n"; #print OUTPUT "\\clssection{$class}\n"; } else { print OUTPUT "\\$clssection\{The \\clsnm{$class"; print OUTPUT "\$<\$$template_param\$>\$} Class Template}"; print OUTPUT "\\label{$class}\\index{$class}\n"; #print OUTPUT "\\tclssection{$class}{$template_param}\n"; } print OUTPUT "\\index{$class}\n"; if ($classdoc ne '') { print OUTPUT "$classdoc\n"; } for (@sectionorder) { if ($item{$_} ne '') { if ($template_param eq '') { print OUTPUT "\\$clssubsection\{The $sectionname{$_} \\clsnm{$class} Interface}\n"; } else { print OUTPUT "\\$clssubsection\{The \\clsnm{$class"; print OUTPUT "\$<\$$template_param\$>\$} Class Template Interface}\n"; } local($memberdoc) = $item{$_}; # two items in a row shouldn't have an mbox $memberdoc =~ s/\\mbox{}\\\\\s*\\item\[/\n\\item\[/g; print OUTPUT "\\begin{classinterface}\n"; print OUTPUT $memberdoc; print OUTPUT "\\end{classinterface}\n"; } } close(OUTPUT); } %item = (); $classdoc = ''; } sub beautify_member { $m = $_[0]; print "MEM=$m\n" if ($printmember); $_ = $m; # remove inline s/inline//; # remove parent/member constructor calls s/::/SAVEDCOLONCOLON/g; s/:.*$//; s/SAVEDCOLONCOLON/::/g; $virtual = 0; $static = 0; $constreturn = 0; # check for a constructor if (/^\s*[A-Za-z_][A-Za-z0-9_]*\s*\(/) { $typename = 'void'; } # check for a destructor elsif (/^\s*(virtual\s)?\s*~\s*[A-Za-z_][A-Za-z0-9_]*\s*\(/) { $typename = 'void'; if (s/^\s*virtual//) { $virtual = 1; } } else { # parse the virtual and static qualifiers if (s/^\s*virtual//) { $virtual = 1; } elsif (s/^\s*static//) { $static = 1; } # parse the const qualifier if (s/^\s*const//) { $constreturn = 1; } # parse the type name /^\s*([A-Za-z_][A-Za-z_0-9<>,]*)(.*)/; $typename = $1; $_ = $2; # parse the reference and pointer and const qualifiers while (/^\s*(&)(.*)/ || /^\s*(\*)(.*)/ || /^\s*(const)(.*)/) { $typename = "$typename $1"; $_ = $2; } $typename =~ s/&/\\&/g; $typename =~ s/_/\\_/g; $typename =~ s//\$>\$/g; $typename = "const $typename" if ($constreturn); } # parse the member name ($destructor, $membername, $rest) = /^\s*(~?)\s*([A-Za-z_][A-Za-z0-9_]*)(.*)/; $_ = $rest; $membername = "$destructor$membername"; if ($typename eq "operator") { # fixup type conversion operators $typename = "$membername"; $membername = "operator $membername"; } elsif ($membername eq 'operator') { # operator () is a special case if (/^\s*\(\s*\)(.*)/) { $membername = "$membername ()"; $_ = $1; } else { /^\s*([^(]*)\s*(\(.*)/; $membername = "$membername $1"; $_ = $2; } } #print "MN = $membername, _ = $_\n"; # look for underscores in membername #@membername = split(/_/,$membername); #$item = ""; #foreach $i (0 .. $#membername) { # $item = join('$item',"{\\bfseries $membername[$i]}"); # if ($i != $#membername) { # $item = "$item\_"; # } #} $item = "{\\bfseries $membername}"; $item =~ s/_/\\_/g; # take care of special characters in item $item =~ s/&/\\&/g; $item =~ s//\$>\$/g; $item =~ s/~/\$\\tilde{}\$/; # parse the arglist /\((.*)\)(.*)/; $arglist = $1; $_ = $2; # take care of special characters in arglist $arglist =~ s/&/\\&/g; $arglist =~ s//\$>\$/g; $arglist =~ s/_/\\_/g; # make sure there is whitespace after commas (for better formatting). $arglist =~ s/,\s*/, /g; # parse the constness of calling object $constobject = 0; if (/^[ \t]*const(.*)/) { $constobject = 1; $_ = $1; } # parse the pure virtual qualifier $pure = 0; if (/[ \t]*=[ \t]*0(.*)/) { $pure = 1; $_ = $1; } # construct the table entry $qualifiers = ''; if ($constobject) { $qualifiers = "$qualifiers const"; } if ($pure) { $qualifiers = "$qualifiers pure"; } elsif ($virtual) { $qualifiers = "$qualifiers virtual"; } elsif ($static) { $qualifiers = "$qualifiers static"; } $_ = $qualifiers; /[ \t]*(.*)[ \t]*/; $qualifiers = $1; #$item = "\@b{$membername}($arglist)"; $item = "$item($arglist)"; if ($qualifiers ne '') { $item = "$item $qualifiers"; } if ($typename ne 'void') { $item = "$item \$\\rightarrow\$ {\\bfseries $typename}"; } return "$item"; } sub get_doc { $doc = $_[0]; $members = ''; $indoc = 1; while (<>) { if ($indoc && /^\s*\/\/(\.)?(\s*.*)/) { $doc = "$doc\n$2"; } elsif (/^\s*template <(.*)>\s*class\s+([a-zA-Z_][a-zA-Z0-9_]*)/) { do new_class($2,$1,''); } elsif (/^\s*template <(.*)>\s*$/) { $tmp_template_param = $1; while (<>) { last; } if (/^\s*class\s+([a-zA-Z_][a-zA-Z0-9_]*)/) { while(<>) { last; } do new_class($1,$tmp_template_param,''); last; } } elsif (/^\s*class\s+([a-zA-Z_][a-zA-Z0-9_]*)/) { while(<>) { last; } do new_class($1,'',$doc); last; } elsif (/^\s*((~\s*)?[A-Za-z_].*,)\s*$/) { $indoc = 0; $member = $1; $remainder = &read_member_continuation; $member = "$member$remainder"; print "CASE 1: MEM=$member\n" if ($printmembercase); $member = &beautify_member($member); $members = "$members\\item[$member]\\mbox{}\\\\\n"; } elsif (/^\s*((~\s*)?[A-Za-z_].*)\s*{/) { $indoc = 0; print "CASE 2: MEM=$1\n" if ($printmembercase); $member = &beautify_member($1); $members = "$members\\item[$member]\\mbox{}\\\\\n"; # attempt to skip over simple routines &skip_inlined_routine("{$'"); } elsif (/^\s*((~\s*)?[A-Za-z_].*);\s*/) { $indoc = 0; print "CASE 3: MEM=$1\n" if ($printmembercase); $member = &beautify_member($1); $members = "$members\\item[$member]\\mbox{}\\\\\n"; } elsif (/^\s*((~\s*)?[A-Za-z_].*)\s*/) { $indoc = 0; $member = $1; if (! /\)/) { # the member is not complete--finish it $remainder = &read_member_continuation; $member = "$member$remainder"; } print "CASE 4: MEM=$member\n" if ($printmembercase); $member = &beautify_member($member); $members = "$members\\item[$member]\\mbox{}\\\\\n"; } elsif (/^\s*{/) { $indoc = 0; &skip_inlined_routine("{$'"); } else { $item{$interface} = "$item{$interface}$members$doc\n\n"; last; } } } sub skip_inlined_routine { local($_) = $_[0]; local($nbracket) = &count_brackets($_); return if ($nbracket == 0); while (<>) { $nbracket = $nbracket + &count_brackets($_); return if ($nbracket == 0); } } sub count_brackets { local($_) = $_[0]; local($n) = 0; s/"[^\"]*"//g; local(@chars) = split(//,$_); foreach (@chars) { if ($_ eq "{") { $n++; } elsif ($_ eq "}") { $n--; } } return $n; } sub read_member_continuation { local($member) = ""; while (<>) { if (/^\s*(.*,)\s*$/) { $member = "$member$1"; } elsif (/^\s*(.*){\s*/) { $member = "$member$1"; # attempt to skip over simple routines &skip_inlined_routine("{$'"); last; } elsif (/^\s*(.*);\s*/) { $member = "$member$1"; last; } elsif (/};/) { last; } else { printf "BAD MEMBER CONTINUATION: $_\n"; } } return $member; } mpqc-2.3.1/bin/config.guess0000755001335200001440000012650510405324460015131 0ustar cljanssusers#! /bin/sh # Attempt to guess a canonical system name. # Copyright (C) 1992, 1993, 1994, 1995, 1996, 1997, 1998, 1999, # 2000, 2001, 2002, 2003, 2004, 2005 Free Software Foundation, Inc. timestamp='2005-12-23' # This file is free software; you can redistribute it and/or modify it # under the terms of the GNU General Public License as published by # the Free Software Foundation; either version 2 of the License, or # (at your option) any later version. # # This program is distributed in the hope that it will be useful, but # WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU # General Public License for more details. # # You should have received a copy of the GNU General Public License # along with this program; if not, write to the Free Software # Foundation, Inc., 51 Franklin Street - Fifth Floor, Boston, MA # 02110-1301, USA. # # As a special exception to the GNU General Public License, if you # distribute this file as part of a program that contains a # configuration script generated by Autoconf, you may include it under # the same distribution terms that you use for the rest of that program. # Originally written by Per Bothner . # Please send patches to . Submit a context # diff and a properly formatted ChangeLog entry. # # This script attempts to guess a canonical system name similar to # config.sub. If it succeeds, it prints the system name on stdout, and # exits with 0. Otherwise, it exits with 1. # # The plan is that this can be called by configure scripts if you # don't specify an explicit build system type. me=`echo "$0" | sed -e 's,.*/,,'` usage="\ Usage: $0 [OPTION] Output the configuration name of the system \`$me' is run on. Operation modes: -h, --help print this help, then exit -t, --time-stamp print date of last modification, then exit -v, --version print version number, then exit Report bugs and patches to ." version="\ GNU config.guess ($timestamp) Originally written by Per Bothner. Copyright (C) 1992, 1993, 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001, 2002, 2003, 2004, 2005 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE." help=" Try \`$me --help' for more information." # Parse command line while test $# -gt 0 ; do case $1 in --time-stamp | --time* | -t ) echo "$timestamp" ; exit ;; --version | -v ) echo "$version" ; exit ;; --help | --h* | -h ) echo "$usage"; exit ;; -- ) # Stop option processing shift; break ;; - ) # Use stdin as input. break ;; -* ) echo "$me: invalid option $1$help" >&2 exit 1 ;; * ) break ;; esac done if test $# != 0; then echo "$me: too many arguments$help" >&2 exit 1 fi trap 'exit 1' 1 2 15 # CC_FOR_BUILD -- compiler used by this script. Note that the use of a # compiler to aid in system detection is discouraged as it requires # temporary files to be created and, as you can see below, it is a # headache to deal with in a portable fashion. # Historically, `CC_FOR_BUILD' used to be named `HOST_CC'. We still # use `HOST_CC' if defined, but it is deprecated. # Portable tmp directory creation inspired by the Autoconf team. set_cc_for_build=' trap "exitcode=\$?; (rm -f \$tmpfiles 2>/dev/null; rmdir \$tmp 2>/dev/null) && exit \$exitcode" 0 ; trap "rm -f \$tmpfiles 2>/dev/null; rmdir \$tmp 2>/dev/null; exit 1" 1 2 13 15 ; : ${TMPDIR=/tmp} ; { tmp=`(umask 077 && mktemp -d -q "$TMPDIR/cgXXXXXX") 2>/dev/null` && test -n "$tmp" && test -d "$tmp" ; } || { test -n "$RANDOM" && tmp=$TMPDIR/cg$$-$RANDOM && (umask 077 && mkdir $tmp) ; } || { tmp=$TMPDIR/cg-$$ && (umask 077 && mkdir $tmp) && echo "Warning: creating insecure temp directory" >&2 ; } || { echo "$me: cannot create a temporary directory in $TMPDIR" >&2 ; exit 1 ; } ; dummy=$tmp/dummy ; tmpfiles="$dummy.c $dummy.o $dummy.rel $dummy" ; case $CC_FOR_BUILD,$HOST_CC,$CC in ,,) echo "int x;" > $dummy.c ; for c in cc gcc c89 c99 ; do if ($c -c -o $dummy.o $dummy.c) >/dev/null 2>&1 ; then CC_FOR_BUILD="$c"; break ; fi ; done ; if test x"$CC_FOR_BUILD" = x ; then CC_FOR_BUILD=no_compiler_found ; fi ;; ,,*) CC_FOR_BUILD=$CC ;; ,*,*) CC_FOR_BUILD=$HOST_CC ;; esac ; set_cc_for_build= ;' # This is needed to find uname on a Pyramid OSx when run in the BSD universe. # (ghazi@noc.rutgers.edu 1994-08-24) if (test -f /.attbin/uname) >/dev/null 2>&1 ; then PATH=$PATH:/.attbin ; export PATH fi UNAME_MACHINE=`(uname -m) 2>/dev/null` || UNAME_MACHINE=unknown UNAME_RELEASE=`(uname -r) 2>/dev/null` || UNAME_RELEASE=unknown UNAME_SYSTEM=`(uname -s) 2>/dev/null` || UNAME_SYSTEM=unknown UNAME_VERSION=`(uname -v) 2>/dev/null` || UNAME_VERSION=unknown if [ "${UNAME_SYSTEM}" = "Linux" ] ; then eval $set_cc_for_build cat << EOF > $dummy.c #include #ifdef __UCLIBC__ # ifdef __UCLIBC_CONFIG_VERSION__ LIBC=uclibc __UCLIBC_CONFIG_VERSION__ # else LIBC=uclibc # endif #else LIBC=gnu #endif EOF eval `$CC_FOR_BUILD -E $dummy.c 2>/dev/null | grep LIBC= | sed -e 's: ::g'` fi # Note: order is significant - the case branches are not exclusive. case "${UNAME_MACHINE}:${UNAME_SYSTEM}:${UNAME_RELEASE}:${UNAME_VERSION}" in *:NetBSD:*:*) # NetBSD (nbsd) targets should (where applicable) match one or # more of the tupples: *-*-netbsdelf*, *-*-netbsdaout*, # *-*-netbsdecoff* and *-*-netbsd*. For targets that recently # switched to ELF, *-*-netbsd* would select the old # object file format. This provides both forward # compatibility and a consistent mechanism for selecting the # object file format. # # Note: NetBSD doesn't particularly care about the vendor # portion of the name. We always set it to "unknown". sysctl="sysctl -n hw.machine_arch" UNAME_MACHINE_ARCH=`(/sbin/$sysctl 2>/dev/null || \ /usr/sbin/$sysctl 2>/dev/null || echo unknown)` case "${UNAME_MACHINE_ARCH}" in armeb) machine=armeb-unknown ;; arm*) machine=arm-unknown ;; sh3el) machine=shl-unknown ;; sh3eb) machine=sh-unknown ;; *) machine=${UNAME_MACHINE_ARCH}-unknown ;; esac # The Operating System including object format, if it has switched # to ELF recently, or will in the future. case "${UNAME_MACHINE_ARCH}" in arm*|i386|m68k|ns32k|sh3*|sparc|vax) eval $set_cc_for_build if echo __ELF__ | $CC_FOR_BUILD -E - 2>/dev/null \ | grep __ELF__ >/dev/null then # Once all utilities can be ECOFF (netbsdecoff) or a.out (netbsdaout). # Return netbsd for either. FIX? os=netbsd else os=netbsdelf fi ;; *) os=netbsd ;; esac # The OS release # Debian GNU/NetBSD machines have a different userland, and # thus, need a distinct triplet. However, they do not need # kernel version information, so it can be replaced with a # suitable tag, in the style of linux-gnu. case "${UNAME_VERSION}" in Debian*) release='-gnu' ;; *) release=`echo ${UNAME_RELEASE}|sed -e 's/[-_].*/\./'` ;; esac # Since CPU_TYPE-MANUFACTURER-KERNEL-OPERATING_SYSTEM: # contains redundant information, the shorter form: # CPU_TYPE-MANUFACTURER-OPERATING_SYSTEM is used. echo "${machine}-${os}${release}" exit ;; *:OpenBSD:*:*) UNAME_MACHINE_ARCH=`arch | sed 's/OpenBSD.//'` echo ${UNAME_MACHINE_ARCH}-unknown-openbsd${UNAME_RELEASE} exit ;; *:ekkoBSD:*:*) echo ${UNAME_MACHINE}-unknown-ekkobsd${UNAME_RELEASE} exit ;; macppc:MirBSD:*:*) echo powerppc-unknown-mirbsd${UNAME_RELEASE} exit ;; *:MirBSD:*:*) echo ${UNAME_MACHINE}-unknown-mirbsd${UNAME_RELEASE} exit ;; alpha:OSF1:*:*) case $UNAME_RELEASE in *4.0) UNAME_RELEASE=`/usr/sbin/sizer -v | awk '{print $3}'` ;; *5.*) UNAME_RELEASE=`/usr/sbin/sizer -v | awk '{print $4}'` ;; esac # According to Compaq, /usr/sbin/psrinfo has been available on # OSF/1 and Tru64 systems produced since 1995. I hope that # covers most systems running today. This code pipes the CPU # types through head -n 1, so we only detect the type of CPU 0. ALPHA_CPU_TYPE=`/usr/sbin/psrinfo -v | sed -n -e 's/^ The alpha \(.*\) processor.*$/\1/p' | head -n 1` case "$ALPHA_CPU_TYPE" in "EV4 (21064)") UNAME_MACHINE="alpha" ;; "EV4.5 (21064)") UNAME_MACHINE="alpha" ;; "LCA4 (21066/21068)") UNAME_MACHINE="alpha" ;; "EV5 (21164)") UNAME_MACHINE="alphaev5" ;; "EV5.6 (21164A)") UNAME_MACHINE="alphaev56" ;; "EV5.6 (21164PC)") UNAME_MACHINE="alphapca56" ;; "EV5.7 (21164PC)") UNAME_MACHINE="alphapca57" ;; "EV6 (21264)") UNAME_MACHINE="alphaev6" ;; "EV6.7 (21264A)") UNAME_MACHINE="alphaev67" ;; "EV6.8CB (21264C)") UNAME_MACHINE="alphaev68" ;; "EV6.8AL (21264B)") UNAME_MACHINE="alphaev68" ;; "EV6.8CX (21264D)") UNAME_MACHINE="alphaev68" ;; "EV6.9A (21264/EV69A)") UNAME_MACHINE="alphaev69" ;; "EV7 (21364)") UNAME_MACHINE="alphaev7" ;; "EV7.9 (21364A)") UNAME_MACHINE="alphaev79" ;; esac # A Pn.n version is a patched version. # A Vn.n version is a released version. # A Tn.n version is a released field test version. # A Xn.n version is an unreleased experimental baselevel. # 1.2 uses "1.2" for uname -r. echo ${UNAME_MACHINE}-dec-osf`echo ${UNAME_RELEASE} | sed -e 's/^[PVTX]//' | tr 'ABCDEFGHIJKLMNOPQRSTUVWXYZ' 'abcdefghijklmnopqrstuvwxyz'` exit ;; Alpha\ *:Windows_NT*:*) # How do we know it's Interix rather than the generic POSIX subsystem? # Should we change UNAME_MACHINE based on the output of uname instead # of the specific Alpha model? echo alpha-pc-interix exit ;; 21064:Windows_NT:50:3) echo alpha-dec-winnt3.5 exit ;; Amiga*:UNIX_System_V:4.0:*) echo m68k-unknown-sysv4 exit ;; *:[Aa]miga[Oo][Ss]:*:*) echo ${UNAME_MACHINE}-unknown-amigaos exit ;; *:[Mm]orph[Oo][Ss]:*:*) echo ${UNAME_MACHINE}-unknown-morphos exit ;; *:OS/390:*:*) echo i370-ibm-openedition exit ;; *:z/VM:*:*) echo s390-ibm-zvmoe exit ;; *:OS400:*:*) echo powerpc-ibm-os400 exit ;; arm:RISC*:1.[012]*:*|arm:riscix:1.[012]*:*) echo arm-acorn-riscix${UNAME_RELEASE} exit ;; arm:riscos:*:*|arm:RISCOS:*:*) echo arm-unknown-riscos exit ;; SR2?01:HI-UX/MPP:*:* | SR8000:HI-UX/MPP:*:*) echo hppa1.1-hitachi-hiuxmpp exit ;; Pyramid*:OSx*:*:* | MIS*:OSx*:*:* | MIS*:SMP_DC-OSx*:*:*) # akee@wpdis03.wpafb.af.mil (Earle F. Ake) contributed MIS and NILE. if test "`(/bin/universe) 2>/dev/null`" = att ; then echo pyramid-pyramid-sysv3 else echo pyramid-pyramid-bsd fi exit ;; NILE*:*:*:dcosx) echo pyramid-pyramid-svr4 exit ;; DRS?6000:unix:4.0:6*) echo sparc-icl-nx6 exit ;; DRS?6000:UNIX_SV:4.2*:7* | DRS?6000:isis:4.2*:7*) case `/usr/bin/uname -p` in sparc) echo sparc-icl-nx7; exit ;; esac ;; sun4H:SunOS:5.*:*) echo sparc-hal-solaris2`echo ${UNAME_RELEASE}|sed -e 's/[^.]*//'` exit ;; sun4*:SunOS:5.*:* | tadpole*:SunOS:5.*:*) echo sparc-sun-solaris2`echo ${UNAME_RELEASE}|sed -e 's/[^.]*//'` exit ;; i86pc:SunOS:5.*:*) echo i386-pc-solaris2`echo ${UNAME_RELEASE}|sed -e 's/[^.]*//'` exit ;; sun4*:SunOS:6*:*) # According to config.sub, this is the proper way to canonicalize # SunOS6. Hard to guess exactly what SunOS6 will be like, but # it's likely to be more like Solaris than SunOS4. echo sparc-sun-solaris3`echo ${UNAME_RELEASE}|sed -e 's/[^.]*//'` exit ;; sun4*:SunOS:*:*) case "`/usr/bin/arch -k`" in Series*|S4*) UNAME_RELEASE=`uname -v` ;; esac # Japanese Language versions have a version number like `4.1.3-JL'. echo sparc-sun-sunos`echo ${UNAME_RELEASE}|sed -e 's/-/_/'` exit ;; sun3*:SunOS:*:*) echo m68k-sun-sunos${UNAME_RELEASE} exit ;; sun*:*:4.2BSD:*) UNAME_RELEASE=`(sed 1q /etc/motd | awk '{print substr($5,1,3)}') 2>/dev/null` test "x${UNAME_RELEASE}" = "x" && UNAME_RELEASE=3 case "`/bin/arch`" in sun3) echo m68k-sun-sunos${UNAME_RELEASE} ;; sun4) echo sparc-sun-sunos${UNAME_RELEASE} ;; esac exit ;; aushp:SunOS:*:*) echo sparc-auspex-sunos${UNAME_RELEASE} exit ;; # The situation for MiNT is a little confusing. The machine name # can be virtually everything (everything which is not # "atarist" or "atariste" at least should have a processor # > m68000). The system name ranges from "MiNT" over "FreeMiNT" # to the lowercase version "mint" (or "freemint"). Finally # the system name "TOS" denotes a system which is actually not # MiNT. But MiNT is downward compatible to TOS, so this should # be no problem. atarist[e]:*MiNT:*:* | atarist[e]:*mint:*:* | atarist[e]:*TOS:*:*) echo m68k-atari-mint${UNAME_RELEASE} exit ;; atari*:*MiNT:*:* | atari*:*mint:*:* | atarist[e]:*TOS:*:*) echo m68k-atari-mint${UNAME_RELEASE} exit ;; *falcon*:*MiNT:*:* | *falcon*:*mint:*:* | *falcon*:*TOS:*:*) echo m68k-atari-mint${UNAME_RELEASE} exit ;; milan*:*MiNT:*:* | milan*:*mint:*:* | *milan*:*TOS:*:*) echo m68k-milan-mint${UNAME_RELEASE} exit ;; hades*:*MiNT:*:* | hades*:*mint:*:* | *hades*:*TOS:*:*) echo m68k-hades-mint${UNAME_RELEASE} exit ;; *:*MiNT:*:* | *:*mint:*:* | *:*TOS:*:*) echo m68k-unknown-mint${UNAME_RELEASE} exit ;; m68k:machten:*:*) echo m68k-apple-machten${UNAME_RELEASE} exit ;; powerpc:machten:*:*) echo powerpc-apple-machten${UNAME_RELEASE} exit ;; RISC*:Mach:*:*) echo mips-dec-mach_bsd4.3 exit ;; RISC*:ULTRIX:*:*) echo mips-dec-ultrix${UNAME_RELEASE} exit ;; VAX*:ULTRIX*:*:*) echo vax-dec-ultrix${UNAME_RELEASE} exit ;; 2020:CLIX:*:* | 2430:CLIX:*:*) echo clipper-intergraph-clix${UNAME_RELEASE} exit ;; mips:*:*:UMIPS | mips:*:*:RISCos) eval $set_cc_for_build sed 's/^ //' << EOF >$dummy.c #ifdef __cplusplus #include /* for printf() prototype */ int main (int argc, char *argv[]) { #else int main (argc, argv) int argc; char *argv[]; { #endif #if defined (host_mips) && defined (MIPSEB) #if defined (SYSTYPE_SYSV) printf ("mips-mips-riscos%ssysv\n", argv[1]); exit (0); #endif #if defined (SYSTYPE_SVR4) printf ("mips-mips-riscos%ssvr4\n", argv[1]); exit (0); #endif #if defined (SYSTYPE_BSD43) || defined(SYSTYPE_BSD) printf ("mips-mips-riscos%sbsd\n", argv[1]); exit (0); #endif #endif exit (-1); } EOF $CC_FOR_BUILD -o $dummy $dummy.c && dummyarg=`echo "${UNAME_RELEASE}" | sed -n 's/\([0-9]*\).*/\1/p'` && SYSTEM_NAME=`$dummy $dummyarg` && { echo "$SYSTEM_NAME"; exit; } echo mips-mips-riscos${UNAME_RELEASE} exit ;; Motorola:PowerMAX_OS:*:*) echo powerpc-motorola-powermax exit ;; Motorola:*:4.3:PL8-*) echo powerpc-harris-powermax exit ;; Night_Hawk:*:*:PowerMAX_OS | Synergy:PowerMAX_OS:*:*) echo powerpc-harris-powermax exit ;; Night_Hawk:Power_UNIX:*:*) echo powerpc-harris-powerunix exit ;; m88k:CX/UX:7*:*) echo m88k-harris-cxux7 exit ;; m88k:*:4*:R4*) echo m88k-motorola-sysv4 exit ;; m88k:*:3*:R3*) echo m88k-motorola-sysv3 exit ;; AViiON:dgux:*:*) # DG/UX returns AViiON for all architectures UNAME_PROCESSOR=`/usr/bin/uname -p` if [ $UNAME_PROCESSOR = mc88100 ] || [ $UNAME_PROCESSOR = mc88110 ] then if [ ${TARGET_BINARY_INTERFACE}x = m88kdguxelfx ] || \ [ ${TARGET_BINARY_INTERFACE}x = x ] then echo m88k-dg-dgux${UNAME_RELEASE} else echo m88k-dg-dguxbcs${UNAME_RELEASE} fi else echo i586-dg-dgux${UNAME_RELEASE} fi exit ;; M88*:DolphinOS:*:*) # DolphinOS (SVR3) echo m88k-dolphin-sysv3 exit ;; M88*:*:R3*:*) # Delta 88k system running SVR3 echo m88k-motorola-sysv3 exit ;; XD88*:*:*:*) # Tektronix XD88 system running UTekV (SVR3) echo m88k-tektronix-sysv3 exit ;; Tek43[0-9][0-9]:UTek:*:*) # Tektronix 4300 system running UTek (BSD) echo m68k-tektronix-bsd exit ;; *:IRIX*:*:*) echo mips-sgi-irix`echo ${UNAME_RELEASE}|sed -e 's/-/_/g'` exit ;; ????????:AIX?:[12].1:2) # AIX 2.2.1 or AIX 2.1.1 is RT/PC AIX. echo romp-ibm-aix # uname -m gives an 8 hex-code CPU id exit ;; # Note that: echo "'`uname -s`'" gives 'AIX ' i*86:AIX:*:*) echo i386-ibm-aix exit ;; ia64:AIX:*:*) if [ -x /usr/bin/oslevel ] ; then IBM_REV=`/usr/bin/oslevel` else IBM_REV=${UNAME_VERSION}.${UNAME_RELEASE} fi echo ${UNAME_MACHINE}-ibm-aix${IBM_REV} exit ;; *:AIX:2:3) if grep bos325 /usr/include/stdio.h >/dev/null 2>&1; then eval $set_cc_for_build sed 's/^ //' << EOF >$dummy.c #include main() { if (!__power_pc()) exit(1); puts("powerpc-ibm-aix3.2.5"); exit(0); } EOF if $CC_FOR_BUILD -o $dummy $dummy.c && SYSTEM_NAME=`$dummy` then echo "$SYSTEM_NAME" else echo rs6000-ibm-aix3.2.5 fi elif grep bos324 /usr/include/stdio.h >/dev/null 2>&1; then echo rs6000-ibm-aix3.2.4 else echo rs6000-ibm-aix3.2 fi exit ;; *:AIX:*:[45]) IBM_CPU_ID=`/usr/sbin/lsdev -C -c processor -S available | sed 1q | awk '{ print $1 }'` if /usr/sbin/lsattr -El ${IBM_CPU_ID} | grep ' POWER' >/dev/null 2>&1; then IBM_ARCH=rs6000 else IBM_ARCH=powerpc fi if [ -x /usr/bin/oslevel ] ; then IBM_REV=`/usr/bin/oslevel` else IBM_REV=${UNAME_VERSION}.${UNAME_RELEASE} fi echo ${IBM_ARCH}-ibm-aix${IBM_REV} exit ;; *:AIX:*:*) echo rs6000-ibm-aix exit ;; ibmrt:4.4BSD:*|romp-ibm:BSD:*) echo romp-ibm-bsd4.4 exit ;; ibmrt:*BSD:*|romp-ibm:BSD:*) # covers RT/PC BSD and echo romp-ibm-bsd${UNAME_RELEASE} # 4.3 with uname added to exit ;; # report: romp-ibm BSD 4.3 *:BOSX:*:*) echo rs6000-bull-bosx exit ;; DPX/2?00:B.O.S.:*:*) echo m68k-bull-sysv3 exit ;; 9000/[34]??:4.3bsd:1.*:*) echo m68k-hp-bsd exit ;; hp300:4.4BSD:*:* | 9000/[34]??:4.3bsd:2.*:*) echo m68k-hp-bsd4.4 exit ;; 9000/[34678]??:HP-UX:*:*) HPUX_REV=`echo ${UNAME_RELEASE}|sed -e 's/[^.]*.[0B]*//'` case "${UNAME_MACHINE}" in 9000/31? ) HP_ARCH=m68000 ;; 9000/[34]?? ) HP_ARCH=m68k ;; 9000/[678][0-9][0-9]) if [ -x /usr/bin/getconf ]; then sc_cpu_version=`/usr/bin/getconf SC_CPU_VERSION 2>/dev/null` sc_kernel_bits=`/usr/bin/getconf SC_KERNEL_BITS 2>/dev/null` case "${sc_cpu_version}" in 523) HP_ARCH="hppa1.0" ;; # CPU_PA_RISC1_0 528) HP_ARCH="hppa1.1" ;; # CPU_PA_RISC1_1 532) # CPU_PA_RISC2_0 case "${sc_kernel_bits}" in 32) HP_ARCH="hppa2.0n" ;; 64) HP_ARCH="hppa2.0w" ;; '') HP_ARCH="hppa2.0" ;; # HP-UX 10.20 esac ;; esac fi if [ "${HP_ARCH}" = "" ]; then eval $set_cc_for_build sed 's/^ //' << EOF >$dummy.c #define _HPUX_SOURCE #include #include int main () { #if defined(_SC_KERNEL_BITS) long bits = sysconf(_SC_KERNEL_BITS); #endif long cpu = sysconf (_SC_CPU_VERSION); switch (cpu) { case CPU_PA_RISC1_0: puts ("hppa1.0"); break; case CPU_PA_RISC1_1: puts ("hppa1.1"); break; case CPU_PA_RISC2_0: #if defined(_SC_KERNEL_BITS) switch (bits) { case 64: puts ("hppa2.0w"); break; case 32: puts ("hppa2.0n"); break; default: puts ("hppa2.0"); break; } break; #else /* !defined(_SC_KERNEL_BITS) */ puts ("hppa2.0"); break; #endif default: puts ("hppa1.0"); break; } exit (0); } EOF (CCOPTS= $CC_FOR_BUILD -o $dummy $dummy.c 2>/dev/null) && HP_ARCH=`$dummy` test -z "$HP_ARCH" && HP_ARCH=hppa fi ;; esac if [ ${HP_ARCH} = "hppa2.0w" ] then eval $set_cc_for_build # hppa2.0w-hp-hpux* has a 64-bit kernel and a compiler generating # 32-bit code. hppa64-hp-hpux* has the same kernel and a compiler # generating 64-bit code. GNU and HP use different nomenclature: # # $ CC_FOR_BUILD=cc ./config.guess # => hppa2.0w-hp-hpux11.23 # $ CC_FOR_BUILD="cc +DA2.0w" ./config.guess # => hppa64-hp-hpux11.23 if echo __LP64__ | (CCOPTS= $CC_FOR_BUILD -E - 2>/dev/null) | grep __LP64__ >/dev/null then HP_ARCH="hppa2.0w" else HP_ARCH="hppa64" fi fi echo ${HP_ARCH}-hp-hpux${HPUX_REV} exit ;; ia64:HP-UX:*:*) HPUX_REV=`echo ${UNAME_RELEASE}|sed -e 's/[^.]*.[0B]*//'` echo ia64-hp-hpux${HPUX_REV} exit ;; 3050*:HI-UX:*:*) eval $set_cc_for_build sed 's/^ //' << EOF >$dummy.c #include int main () { long cpu = sysconf (_SC_CPU_VERSION); /* The order matters, because CPU_IS_HP_MC68K erroneously returns true for CPU_PA_RISC1_0. CPU_IS_PA_RISC returns correct results, however. */ if (CPU_IS_PA_RISC (cpu)) { switch (cpu) { case CPU_PA_RISC1_0: puts ("hppa1.0-hitachi-hiuxwe2"); break; case CPU_PA_RISC1_1: puts ("hppa1.1-hitachi-hiuxwe2"); break; case CPU_PA_RISC2_0: puts ("hppa2.0-hitachi-hiuxwe2"); break; default: puts ("hppa-hitachi-hiuxwe2"); break; } } else if (CPU_IS_HP_MC68K (cpu)) puts ("m68k-hitachi-hiuxwe2"); else puts ("unknown-hitachi-hiuxwe2"); exit (0); } EOF $CC_FOR_BUILD -o $dummy $dummy.c && SYSTEM_NAME=`$dummy` && { echo "$SYSTEM_NAME"; exit; } echo unknown-hitachi-hiuxwe2 exit ;; 9000/7??:4.3bsd:*:* | 9000/8?[79]:4.3bsd:*:* ) echo hppa1.1-hp-bsd exit ;; 9000/8??:4.3bsd:*:*) echo hppa1.0-hp-bsd exit ;; *9??*:MPE/iX:*:* | *3000*:MPE/iX:*:*) echo hppa1.0-hp-mpeix exit ;; hp7??:OSF1:*:* | hp8?[79]:OSF1:*:* ) echo hppa1.1-hp-osf exit ;; hp8??:OSF1:*:*) echo hppa1.0-hp-osf exit ;; i*86:OSF1:*:*) if [ -x /usr/sbin/sysversion ] ; then echo ${UNAME_MACHINE}-unknown-osf1mk else echo ${UNAME_MACHINE}-unknown-osf1 fi exit ;; parisc*:Lites*:*:*) echo hppa1.1-hp-lites exit ;; C1*:ConvexOS:*:* | convex:ConvexOS:C1*:*) echo c1-convex-bsd exit ;; C2*:ConvexOS:*:* | convex:ConvexOS:C2*:*) if getsysinfo -f scalar_acc then echo c32-convex-bsd else echo c2-convex-bsd fi exit ;; C34*:ConvexOS:*:* | convex:ConvexOS:C34*:*) echo c34-convex-bsd exit ;; C38*:ConvexOS:*:* | convex:ConvexOS:C38*:*) echo c38-convex-bsd exit ;; C4*:ConvexOS:*:* | convex:ConvexOS:C4*:*) echo c4-convex-bsd exit ;; CRAY*Y-MP:*:*:*) echo ymp-cray-unicos${UNAME_RELEASE} | sed -e 's/\.[^.]*$/.X/' exit ;; CRAY*[A-Z]90:*:*:*) echo ${UNAME_MACHINE}-cray-unicos${UNAME_RELEASE} \ | sed -e 's/CRAY.*\([A-Z]90\)/\1/' \ -e y/ABCDEFGHIJKLMNOPQRSTUVWXYZ/abcdefghijklmnopqrstuvwxyz/ \ -e 's/\.[^.]*$/.X/' exit ;; CRAY*TS:*:*:*) echo t90-cray-unicos${UNAME_RELEASE} | sed -e 's/\.[^.]*$/.X/' exit ;; CRAY*T3E:*:*:*) echo alphaev5-cray-unicosmk${UNAME_RELEASE} | sed -e 's/\.[^.]*$/.X/' exit ;; CRAY*SV1:*:*:*) echo sv1-cray-unicos${UNAME_RELEASE} | sed -e 's/\.[^.]*$/.X/' exit ;; *:UNICOS/mp:*:*) echo craynv-cray-unicosmp${UNAME_RELEASE} | sed -e 's/\.[^.]*$/.X/' exit ;; F30[01]:UNIX_System_V:*:* | F700:UNIX_System_V:*:*) FUJITSU_PROC=`uname -m | tr 'ABCDEFGHIJKLMNOPQRSTUVWXYZ' 'abcdefghijklmnopqrstuvwxyz'` FUJITSU_SYS=`uname -p | tr 'ABCDEFGHIJKLMNOPQRSTUVWXYZ' 'abcdefghijklmnopqrstuvwxyz' | sed -e 's/\///'` FUJITSU_REL=`echo ${UNAME_RELEASE} | sed -e 's/ /_/'` echo "${FUJITSU_PROC}-fujitsu-${FUJITSU_SYS}${FUJITSU_REL}" exit ;; 5000:UNIX_System_V:4.*:*) FUJITSU_SYS=`uname -p | tr 'ABCDEFGHIJKLMNOPQRSTUVWXYZ' 'abcdefghijklmnopqrstuvwxyz' | sed -e 's/\///'` FUJITSU_REL=`echo ${UNAME_RELEASE} | tr 'ABCDEFGHIJKLMNOPQRSTUVWXYZ' 'abcdefghijklmnopqrstuvwxyz' | sed -e 's/ /_/'` echo "sparc-fujitsu-${FUJITSU_SYS}${FUJITSU_REL}" exit ;; i*86:BSD/386:*:* | i*86:BSD/OS:*:* | *:Ascend\ Embedded/OS:*:*) echo ${UNAME_MACHINE}-pc-bsdi${UNAME_RELEASE} exit ;; sparc*:BSD/OS:*:*) echo sparc-unknown-bsdi${UNAME_RELEASE} exit ;; *:BSD/OS:*:*) echo ${UNAME_MACHINE}-unknown-bsdi${UNAME_RELEASE} exit ;; *:FreeBSD:*:*) case ${UNAME_MACHINE} in pc98) echo i386-unknown-freebsd`echo ${UNAME_RELEASE}|sed -e 's/[-(].*//'` ;; *) echo ${UNAME_MACHINE}-unknown-freebsd`echo ${UNAME_RELEASE}|sed -e 's/[-(].*//'` ;; esac exit ;; i*:CYGWIN*:*) echo ${UNAME_MACHINE}-pc-cygwin exit ;; i*:MINGW*:*) echo ${UNAME_MACHINE}-pc-mingw32 exit ;; i*:windows32*:*) # uname -m includes "-pc" on this system. echo ${UNAME_MACHINE}-mingw32 exit ;; i*:PW*:*) echo ${UNAME_MACHINE}-pc-pw32 exit ;; x86:Interix*:[345]*) echo i586-pc-interix${UNAME_RELEASE}|sed -e 's/\..*//' exit ;; [345]86:Windows_95:* | [345]86:Windows_98:* | [345]86:Windows_NT:*) echo i${UNAME_MACHINE}-pc-mks exit ;; i*:Windows_NT*:* | Pentium*:Windows_NT*:*) # How do we know it's Interix rather than the generic POSIX subsystem? # It also conflicts with pre-2.0 versions of AT&T UWIN. Should we # UNAME_MACHINE based on the output of uname instead of i386? echo i586-pc-interix exit ;; i*:UWIN*:*) echo ${UNAME_MACHINE}-pc-uwin exit ;; amd64:CYGWIN*:*:* | x86_64:CYGWIN*:*:*) echo x86_64-unknown-cygwin exit ;; p*:CYGWIN*:*) echo powerpcle-unknown-cygwin exit ;; prep*:SunOS:5.*:*) echo powerpcle-unknown-solaris2`echo ${UNAME_RELEASE}|sed -e 's/[^.]*//'` exit ;; *:GNU:*:*) # the GNU system echo `echo ${UNAME_MACHINE}|sed -e 's,[-/].*$,,'`-unknown-gnu`echo ${UNAME_RELEASE}|sed -e 's,/.*$,,'` exit ;; *:GNU/*:*:*) # other systems with GNU libc and userland echo ${UNAME_MACHINE}-unknown-`echo ${UNAME_SYSTEM} | sed 's,^[^/]*/,,' | tr '[A-Z]' '[a-z]'``echo ${UNAME_RELEASE}|sed -e 's/[-(].*//'`-gnu exit ;; i*86:Minix:*:*) echo ${UNAME_MACHINE}-pc-minix exit ;; arm*:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-${LIBC} exit ;; cris:Linux:*:*) echo cris-axis-linux-${LIBC} exit ;; crisv32:Linux:*:*) echo crisv32-axis-linux-${LIBC} exit ;; frv:Linux:*:*) echo frv-unknown-linux-${LIBC} exit ;; ia64:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-${LIBC} exit ;; m32r*:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-${LIBC} exit ;; m68*:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-${LIBC} exit ;; mips:Linux:*:*) eval $set_cc_for_build sed 's/^ //' << EOF >$dummy.c #undef CPU #undef mips #undef mipsel #if defined(__MIPSEL__) || defined(__MIPSEL) || defined(_MIPSEL) || defined(MIPSEL) CPU=mipsel #else #if defined(__MIPSEB__) || defined(__MIPSEB) || defined(_MIPSEB) || defined(MIPSEB) CPU=mips #else CPU= #endif #endif EOF eval "`$CC_FOR_BUILD -E $dummy.c 2>/dev/null | sed -n '/^CPU/{s: ::g;p;}'`" test x"${CPU}" != x && { echo "${CPU}-unknown-linux-${LIBC}"; exit; } ;; mips64:Linux:*:*) eval $set_cc_for_build sed 's/^ //' << EOF >$dummy.c #undef CPU #undef mips64 #undef mips64el #if defined(__MIPSEL__) || defined(__MIPSEL) || defined(_MIPSEL) || defined(MIPSEL) CPU=mips64el #else #if defined(__MIPSEB__) || defined(__MIPSEB) || defined(_MIPSEB) || defined(MIPSEB) CPU=mips64 #else CPU= #endif #endif EOF eval "`$CC_FOR_BUILD -E $dummy.c 2>/dev/null | sed -n '/^CPU/{s: ::g;p;}'`" test x"${CPU}" != x && { echo "${CPU}-unknown-linux-${LIBC}"; exit; } ;; or32:Linux:*:*) echo or32-unknown-linux-${LIBC} exit ;; ppc:Linux:*:*) echo powerpc-unknown-linux-${LIBC} exit ;; ppc64:Linux:*:*) echo powerpc64-unknown-linux-${LIBC} exit ;; alpha:Linux:*:*) case `sed -n '/^cpu model/s/^.*: \(.*\)/\1/p' < /proc/cpuinfo` in EV5) UNAME_MACHINE=alphaev5 ;; EV56) UNAME_MACHINE=alphaev56 ;; PCA56) UNAME_MACHINE=alphapca56 ;; PCA57) UNAME_MACHINE=alphapca56 ;; EV6) UNAME_MACHINE=alphaev6 ;; EV67) UNAME_MACHINE=alphaev67 ;; EV68*) UNAME_MACHINE=alphaev68 ;; esac objdump --private-headers /bin/sh | grep ld.so.1 >/dev/null if test "$?" = 0 ; then LIBC="gnulibc1" ; fi echo ${UNAME_MACHINE}-unknown-linux-${LIBC} exit ;; parisc:Linux:*:* | hppa:Linux:*:*) # Look for CPU level case `grep '^cpu[^a-z]*:' /proc/cpuinfo 2>/dev/null | cut -d' ' -f2` in PA7*) echo hppa1.1-unknown-linux-${LIBC} ;; PA8*) echo hppa2.0-unknown-linux-${LIBC} ;; *) echo hppa-unknown-linux-${LIBC} ;; esac exit ;; parisc64:Linux:*:* | hppa64:Linux:*:*) echo hppa64-unknown-linux-${LIBC} exit ;; s390:Linux:*:* | s390x:Linux:*:*) echo ${UNAME_MACHINE}-ibm-linux exit ;; sh64*:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-${LIBC} exit ;; sh*:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-${LIBC} exit ;; sparc:Linux:*:* | sparc64:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-${LIBC} exit ;; vax:Linux:*:*) echo ${UNAME_MACHINE}-dec-linux-${LIBC} exit ;; x86_64:Linux:*:*) echo x86_64-unknown-linux-${LIBC} exit ;; i*86:Linux:*:*) # The BFD linker knows what the default object file format is, so # first see if it will tell us. cd to the root directory to prevent # problems with other programs or directories called `ld' in the path. # Set LC_ALL=C to ensure ld outputs messages in English. ld_supported_targets=`cd /; LC_ALL=C ld --help 2>&1 \ | sed -ne '/supported targets:/!d s/[ ][ ]*/ /g s/.*supported targets: *// s/ .*// p'` case "$ld_supported_targets" in elf32-i386) TENTATIVE="${UNAME_MACHINE}-pc-linux-${LIBC}" ;; a.out-i386-linux) echo "${UNAME_MACHINE}-pc-linux-${LIBC}aout" exit ;; coff-i386) echo "${UNAME_MACHINE}-pc-linux-${LIBC}coff" exit ;; "") # Either a pre-BFD a.out linker (linux-gnuoldld) or # one that does not give us useful --help. echo "${UNAME_MACHINE}-pc-linux-${LIBC}oldld" exit ;; esac # This should get integrated into the C code below, but now we hack if [ "$LIBC" != "gnu" ] ; then echo "$TENTATIVE" && exit 0 ; fi # Determine whether the default compiler is a.out or elf eval $set_cc_for_build sed 's/^ //' << EOF >$dummy.c #include #ifdef __ELF__ # ifdef __GLIBC__ # if __GLIBC__ >= 2 LIBC=gnu # else LIBC=gnulibc1 # endif # else LIBC=gnulibc1 # endif #else #if defined(__INTEL_COMPILER) || defined(__PGI) LIBC=gnu #else LIBC=gnuaout #endif #endif #ifdef __dietlibc__ LIBC=dietlibc #endif EOF eval "`$CC_FOR_BUILD -E $dummy.c 2>/dev/null | sed -n '/^LIBC/{s: ::g;p;}'`" test x"${LIBC}" != x && { echo "${UNAME_MACHINE}-pc-linux-${LIBC}" exit } test x"${TENTATIVE}" != x && { echo "${TENTATIVE}"; exit; } ;; i*86:DYNIX/ptx:4*:*) # ptx 4.0 does uname -s correctly, with DYNIX/ptx in there. # earlier versions are messed up and put the nodename in both # sysname and nodename. echo i386-sequent-sysv4 exit ;; i*86:UNIX_SV:4.2MP:2.*) # Unixware is an offshoot of SVR4, but it has its own version # number series starting with 2... # I am not positive that other SVR4 systems won't match this, # I just have to hope. -- rms. # Use sysv4.2uw... so that sysv4* matches it. echo ${UNAME_MACHINE}-pc-sysv4.2uw${UNAME_VERSION} exit ;; i*86:OS/2:*:*) # If we were able to find `uname', then EMX Unix compatibility # is probably installed. echo ${UNAME_MACHINE}-pc-os2-emx exit ;; i*86:XTS-300:*:STOP) echo ${UNAME_MACHINE}-unknown-stop exit ;; i*86:atheos:*:*) echo ${UNAME_MACHINE}-unknown-atheos exit ;; i*86:syllable:*:*) echo ${UNAME_MACHINE}-pc-syllable exit ;; i*86:LynxOS:2.*:* | i*86:LynxOS:3.[01]*:* | i*86:LynxOS:4.0*:*) echo i386-unknown-lynxos${UNAME_RELEASE} exit ;; i*86:*DOS:*:*) echo ${UNAME_MACHINE}-pc-msdosdjgpp exit ;; i*86:*:4.*:* | i*86:SYSTEM_V:4.*:*) UNAME_REL=`echo ${UNAME_RELEASE} | sed 's/\/MP$//'` if grep Novell /usr/include/link.h >/dev/null 2>/dev/null; then echo ${UNAME_MACHINE}-univel-sysv${UNAME_REL} else echo ${UNAME_MACHINE}-pc-sysv${UNAME_REL} fi exit ;; i*86:*:5:[678]*) # UnixWare 7.x, OpenUNIX and OpenServer 6. case `/bin/uname -X | grep "^Machine"` in *486*) UNAME_MACHINE=i486 ;; *Pentium) UNAME_MACHINE=i586 ;; *Pent*|*Celeron) UNAME_MACHINE=i686 ;; esac echo ${UNAME_MACHINE}-unknown-sysv${UNAME_RELEASE}${UNAME_SYSTEM}${UNAME_VERSION} exit ;; i*86:*:3.2:*) if test -f /usr/options/cb.name; then UNAME_REL=`sed -n 's/.*Version //p' /dev/null >/dev/null ; then UNAME_REL=`(/bin/uname -X|grep Release|sed -e 's/.*= //')` (/bin/uname -X|grep i80486 >/dev/null) && UNAME_MACHINE=i486 (/bin/uname -X|grep '^Machine.*Pentium' >/dev/null) \ && UNAME_MACHINE=i586 (/bin/uname -X|grep '^Machine.*Pent *II' >/dev/null) \ && UNAME_MACHINE=i686 (/bin/uname -X|grep '^Machine.*Pentium Pro' >/dev/null) \ && UNAME_MACHINE=i686 echo ${UNAME_MACHINE}-pc-sco$UNAME_REL else echo ${UNAME_MACHINE}-pc-sysv32 fi exit ;; pc:*:*:*) # Left here for compatibility: # uname -m prints for DJGPP always 'pc', but it prints nothing about # the processor, so we play safe by assuming i386. echo i386-pc-msdosdjgpp exit ;; Intel:Mach:3*:*) echo i386-pc-mach3 exit ;; paragon:*:*:*) echo i860-intel-osf1 exit ;; i860:*:4.*:*) # i860-SVR4 if grep Stardent /usr/include/sys/uadmin.h >/dev/null 2>&1 ; then echo i860-stardent-sysv${UNAME_RELEASE} # Stardent Vistra i860-SVR4 else # Add other i860-SVR4 vendors below as they are discovered. echo i860-unknown-sysv${UNAME_RELEASE} # Unknown i860-SVR4 fi exit ;; mini*:CTIX:SYS*5:*) # "miniframe" echo m68010-convergent-sysv exit ;; mc68k:UNIX:SYSTEM5:3.51m) echo m68k-convergent-sysv exit ;; M680?0:D-NIX:5.3:*) echo m68k-diab-dnix exit ;; M68*:*:R3V[5678]*:*) test -r /sysV68 && { echo 'm68k-motorola-sysv'; exit; } ;; 3[345]??:*:4.0:3.0 | 3[34]??A:*:4.0:3.0 | 3[34]??,*:*:4.0:3.0 | 3[34]??/*:*:4.0:3.0 | 4400:*:4.0:3.0 | 4850:*:4.0:3.0 | SKA40:*:4.0:3.0 | SDS2:*:4.0:3.0 | SHG2:*:4.0:3.0 | S7501*:*:4.0:3.0) OS_REL='' test -r /etc/.relid \ && OS_REL=.`sed -n 's/[^ ]* [^ ]* \([0-9][0-9]\).*/\1/p' < /etc/.relid` /bin/uname -p 2>/dev/null | grep 86 >/dev/null \ && { echo i486-ncr-sysv4.3${OS_REL}; exit; } /bin/uname -p 2>/dev/null | /bin/grep entium >/dev/null \ && { echo i586-ncr-sysv4.3${OS_REL}; exit; } ;; 3[34]??:*:4.0:* | 3[34]??,*:*:4.0:*) /bin/uname -p 2>/dev/null | grep 86 >/dev/null \ && { echo i486-ncr-sysv4; exit; } ;; m68*:LynxOS:2.*:* | m68*:LynxOS:3.0*:*) echo m68k-unknown-lynxos${UNAME_RELEASE} exit ;; mc68030:UNIX_System_V:4.*:*) echo m68k-atari-sysv4 exit ;; TSUNAMI:LynxOS:2.*:*) echo sparc-unknown-lynxos${UNAME_RELEASE} exit ;; rs6000:LynxOS:2.*:*) echo rs6000-unknown-lynxos${UNAME_RELEASE} exit ;; PowerPC:LynxOS:2.*:* | PowerPC:LynxOS:3.[01]*:* | PowerPC:LynxOS:4.0*:*) echo powerpc-unknown-lynxos${UNAME_RELEASE} exit ;; SM[BE]S:UNIX_SV:*:*) echo mips-dde-sysv${UNAME_RELEASE} exit ;; RM*:ReliantUNIX-*:*:*) echo mips-sni-sysv4 exit ;; RM*:SINIX-*:*:*) echo mips-sni-sysv4 exit ;; *:SINIX-*:*:*) if uname -p 2>/dev/null >/dev/null ; then UNAME_MACHINE=`(uname -p) 2>/dev/null` echo ${UNAME_MACHINE}-sni-sysv4 else echo ns32k-sni-sysv fi exit ;; PENTIUM:*:4.0*:*) # Unisys `ClearPath HMP IX 4000' SVR4/MP effort # says echo i586-unisys-sysv4 exit ;; *:UNIX_System_V:4*:FTX*) # From Gerald Hewes . # How about differentiating between stratus architectures? -djm echo hppa1.1-stratus-sysv4 exit ;; *:*:*:FTX*) # From seanf@swdc.stratus.com. echo i860-stratus-sysv4 exit ;; i*86:VOS:*:*) # From Paul.Green@stratus.com. echo ${UNAME_MACHINE}-stratus-vos exit ;; *:VOS:*:*) # From Paul.Green@stratus.com. echo hppa1.1-stratus-vos exit ;; mc68*:A/UX:*:*) echo m68k-apple-aux${UNAME_RELEASE} exit ;; news*:NEWS-OS:6*:*) echo mips-sony-newsos6 exit ;; R[34]000:*System_V*:*:* | R4000:UNIX_SYSV:*:* | R*000:UNIX_SV:*:*) if [ -d /usr/nec ]; then echo mips-nec-sysv${UNAME_RELEASE} else echo mips-unknown-sysv${UNAME_RELEASE} fi exit ;; BeBox:BeOS:*:*) # BeOS running on hardware made by Be, PPC only. echo powerpc-be-beos exit ;; BeMac:BeOS:*:*) # BeOS running on Mac or Mac clone, PPC only. echo powerpc-apple-beos exit ;; BePC:BeOS:*:*) # BeOS running on Intel PC compatible. echo i586-pc-beos exit ;; SX-4:SUPER-UX:*:*) echo sx4-nec-superux${UNAME_RELEASE} exit ;; SX-5:SUPER-UX:*:*) echo sx5-nec-superux${UNAME_RELEASE} exit ;; SX-6:SUPER-UX:*:*) echo sx6-nec-superux${UNAME_RELEASE} exit ;; Power*:Rhapsody:*:*) echo powerpc-apple-rhapsody${UNAME_RELEASE} exit ;; *:Rhapsody:*:*) echo ${UNAME_MACHINE}-apple-rhapsody${UNAME_RELEASE} exit ;; *:Darwin:*:*) UNAME_PROCESSOR=`uname -p` || UNAME_PROCESSOR=unknown case $UNAME_PROCESSOR in unknown) UNAME_PROCESSOR=powerpc ;; esac echo ${UNAME_PROCESSOR}-apple-darwin${UNAME_RELEASE} exit ;; *:procnto*:*:* | *:QNX:[0123456789]*:*) UNAME_PROCESSOR=`uname -p` if test "$UNAME_PROCESSOR" = "x86"; then UNAME_PROCESSOR=i386 UNAME_MACHINE=pc fi echo ${UNAME_PROCESSOR}-${UNAME_MACHINE}-nto-qnx${UNAME_RELEASE} exit ;; *:QNX:*:4*) echo i386-pc-qnx exit ;; NSE-?:NONSTOP_KERNEL:*:*) echo nse-tandem-nsk${UNAME_RELEASE} exit ;; NSR-?:NONSTOP_KERNEL:*:*) echo nsr-tandem-nsk${UNAME_RELEASE} exit ;; *:NonStop-UX:*:*) echo mips-compaq-nonstopux exit ;; BS2000:POSIX*:*:*) echo bs2000-siemens-sysv exit ;; DS/*:UNIX_System_V:*:*) echo ${UNAME_MACHINE}-${UNAME_SYSTEM}-${UNAME_RELEASE} exit ;; *:Plan9:*:*) # "uname -m" is not consistent, so use $cputype instead. 386 # is converted to i386 for consistency with other x86 # operating systems. if test "$cputype" = "386"; then UNAME_MACHINE=i386 else UNAME_MACHINE="$cputype" fi echo ${UNAME_MACHINE}-unknown-plan9 exit ;; *:TOPS-10:*:*) echo pdp10-unknown-tops10 exit ;; *:TENEX:*:*) echo pdp10-unknown-tenex exit ;; KS10:TOPS-20:*:* | KL10:TOPS-20:*:* | TYPE4:TOPS-20:*:*) echo pdp10-dec-tops20 exit ;; XKL-1:TOPS-20:*:* | TYPE5:TOPS-20:*:*) echo pdp10-xkl-tops20 exit ;; *:TOPS-20:*:*) echo pdp10-unknown-tops20 exit ;; *:ITS:*:*) echo pdp10-unknown-its exit ;; SEI:*:*:SEIUX) echo mips-sei-seiux${UNAME_RELEASE} exit ;; *:DragonFly:*:*) echo ${UNAME_MACHINE}-unknown-dragonfly`echo ${UNAME_RELEASE}|sed -e 's/[-(].*//'` exit ;; *:*VMS:*:*) UNAME_MACHINE=`(uname -p) 2>/dev/null` case "${UNAME_MACHINE}" in A*) echo alpha-dec-vms ; exit ;; I*) echo ia64-dec-vms ; exit ;; V*) echo vax-dec-vms ; exit ;; esac ;; *:XENIX:*:SysV) echo i386-pc-xenix exit ;; i*86:skyos:*:*) echo ${UNAME_MACHINE}-pc-skyos`echo ${UNAME_RELEASE}` | sed -e 's/ .*$//' exit ;; i*86:rdos:*:*) echo ${UNAME_MACHINE}-pc-rdos exit ;; esac #echo '(No uname command or uname output not recognized.)' 1>&2 #echo "${UNAME_MACHINE}:${UNAME_SYSTEM}:${UNAME_RELEASE}:${UNAME_VERSION}" 1>&2 eval $set_cc_for_build cat >$dummy.c < # include #endif main () { #if defined (sony) #if defined (MIPSEB) /* BFD wants "bsd" instead of "newsos". Perhaps BFD should be changed, I don't know.... */ printf ("mips-sony-bsd\n"); exit (0); #else #include printf ("m68k-sony-newsos%s\n", #ifdef NEWSOS4 "4" #else "" #endif ); exit (0); #endif #endif #if defined (__arm) && defined (__acorn) && defined (__unix) printf ("arm-acorn-riscix\n"); exit (0); #endif #if defined (hp300) && !defined (hpux) printf ("m68k-hp-bsd\n"); exit (0); #endif #if defined (NeXT) #if !defined (__ARCHITECTURE__) #define __ARCHITECTURE__ "m68k" #endif int version; version=`(hostinfo | sed -n 's/.*NeXT Mach \([0-9]*\).*/\1/p') 2>/dev/null`; if (version < 4) printf ("%s-next-nextstep%d\n", __ARCHITECTURE__, version); else printf ("%s-next-openstep%d\n", __ARCHITECTURE__, version); exit (0); #endif #if defined (MULTIMAX) || defined (n16) #if defined (UMAXV) printf ("ns32k-encore-sysv\n"); exit (0); #else #if defined (CMU) printf ("ns32k-encore-mach\n"); exit (0); #else printf ("ns32k-encore-bsd\n"); exit (0); #endif #endif #endif #if defined (__386BSD__) printf ("i386-pc-bsd\n"); exit (0); #endif #if defined (sequent) #if defined (i386) printf ("i386-sequent-dynix\n"); exit (0); #endif #if defined (ns32000) printf ("ns32k-sequent-dynix\n"); exit (0); #endif #endif #if defined (_SEQUENT_) struct utsname un; uname(&un); if (strncmp(un.version, "V2", 2) == 0) { printf ("i386-sequent-ptx2\n"); exit (0); } if (strncmp(un.version, "V1", 2) == 0) { /* XXX is V1 correct? */ printf ("i386-sequent-ptx1\n"); exit (0); } printf ("i386-sequent-ptx\n"); exit (0); #endif #if defined (vax) # if !defined (ultrix) # include # if defined (BSD) # if BSD == 43 printf ("vax-dec-bsd4.3\n"); exit (0); # else # if BSD == 199006 printf ("vax-dec-bsd4.3reno\n"); exit (0); # else printf ("vax-dec-bsd\n"); exit (0); # endif # endif # else printf ("vax-dec-bsd\n"); exit (0); # endif # else printf ("vax-dec-ultrix\n"); exit (0); # endif #endif #if defined (alliant) && defined (i860) printf ("i860-alliant-bsd\n"); exit (0); #endif exit (1); } EOF $CC_FOR_BUILD -o $dummy $dummy.c 2>/dev/null && SYSTEM_NAME=`$dummy` && { echo "$SYSTEM_NAME"; exit; } # Apollos put the system type in the environment. test -d /usr/apollo && { echo ${ISP}-apollo-${SYSTYPE}; exit; } # Convex versions that predate uname can use getsysinfo(1) if [ -x /usr/convex/getsysinfo ] then case `getsysinfo -f cpu_type` in c1*) echo c1-convex-bsd exit ;; c2*) if getsysinfo -f scalar_acc then echo c32-convex-bsd else echo c2-convex-bsd fi exit ;; c34*) echo c34-convex-bsd exit ;; c38*) echo c38-convex-bsd exit ;; c4*) echo c4-convex-bsd exit ;; esac fi cat >&2 < in order to provide the needed information to handle your system. config.guess timestamp = $timestamp uname -m = `(uname -m) 2>/dev/null || echo unknown` uname -r = `(uname -r) 2>/dev/null || echo unknown` uname -s = `(uname -s) 2>/dev/null || echo unknown` uname -v = `(uname -v) 2>/dev/null || echo unknown` /usr/bin/uname -p = `(/usr/bin/uname -p) 2>/dev/null` /bin/uname -X = `(/bin/uname -X) 2>/dev/null` hostinfo = `(hostinfo) 2>/dev/null` /bin/universe = `(/bin/universe) 2>/dev/null` /usr/bin/arch -k = `(/usr/bin/arch -k) 2>/dev/null` /bin/arch = `(/bin/arch) 2>/dev/null` /usr/bin/oslevel = `(/usr/bin/oslevel) 2>/dev/null` /usr/convex/getsysinfo = `(/usr/convex/getsysinfo) 2>/dev/null` UNAME_MACHINE = ${UNAME_MACHINE} UNAME_RELEASE = ${UNAME_RELEASE} UNAME_SYSTEM = ${UNAME_SYSTEM} UNAME_VERSION = ${UNAME_VERSION} EOF exit 1 # Local variables: # eval: (add-hook 'write-file-hooks 'time-stamp) # time-stamp-start: "timestamp='" # time-stamp-format: "%:y-%02m-%02d" # time-stamp-end: "'" # End: mpqc-2.3.1/bin/config.sub0000755001335200001440000007754610405324460014606 0ustar cljanssusers#! /bin/sh # Configuration validation subroutine script. # Copyright (C) 1992, 1993, 1994, 1995, 1996, 1997, 1998, 1999, # 2000, 2001, 2002, 2003, 2004, 2005 Free Software Foundation, Inc. timestamp='2005-12-23' # This file is (in principle) common to ALL GNU software. # The presence of a machine in this file suggests that SOME GNU software # can handle that machine. It does not imply ALL GNU software can. # # This file is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by # the Free Software Foundation; either version 2 of the License, or # (at your option) any later version. # # This program is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the # GNU General Public License for more details. # # You should have received a copy of the GNU General Public License # along with this program; if not, write to the Free Software # Foundation, Inc., 51 Franklin Street - Fifth Floor, Boston, MA # 02110-1301, USA. # # As a special exception to the GNU General Public License, if you # distribute this file as part of a program that contains a # configuration script generated by Autoconf, you may include it under # the same distribution terms that you use for the rest of that program. # Please send patches to . Submit a context # diff and a properly formatted ChangeLog entry. # # Configuration subroutine to validate and canonicalize a configuration type. # Supply the specified configuration type as an argument. # If it is invalid, we print an error message on stderr and exit with code 1. # Otherwise, we print the canonical config type on stdout and succeed. # This file is supposed to be the same for all GNU packages # and recognize all the CPU types, system types and aliases # that are meaningful with *any* GNU software. # Each package is responsible for reporting which valid configurations # it does not support. The user should be able to distinguish # a failure to support a valid configuration from a meaningless # configuration. # The goal of this file is to map all the various variations of a given # machine specification into a single specification in the form: # CPU_TYPE-MANUFACTURER-OPERATING_SYSTEM # or in some cases, the newer four-part form: # CPU_TYPE-MANUFACTURER-KERNEL-OPERATING_SYSTEM # It is wrong to echo any other type of specification. me=`echo "$0" | sed -e 's,.*/,,'` usage="\ Usage: $0 [OPTION] CPU-MFR-OPSYS $0 [OPTION] ALIAS Canonicalize a configuration name. Operation modes: -h, --help print this help, then exit -t, --time-stamp print date of last modification, then exit -v, --version print version number, then exit Report bugs and patches to ." version="\ GNU config.sub ($timestamp) Copyright (C) 1992, 1993, 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001, 2002, 2003, 2004, 2005 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE." help=" Try \`$me --help' for more information." # Parse command line while test $# -gt 0 ; do case $1 in --time-stamp | --time* | -t ) echo "$timestamp" ; exit ;; --version | -v ) echo "$version" ; exit ;; --help | --h* | -h ) echo "$usage"; exit ;; -- ) # Stop option processing shift; break ;; - ) # Use stdin as input. break ;; -* ) echo "$me: invalid option $1$help" exit 1 ;; *local*) # First pass through any local machine types. echo $1 exit ;; * ) break ;; esac done case $# in 0) echo "$me: missing argument$help" >&2 exit 1;; 1) ;; *) echo "$me: too many arguments$help" >&2 exit 1;; esac # Separate what the user gave into CPU-COMPANY and OS or KERNEL-OS (if any). # Here we must recognize all the valid KERNEL-OS combinations. maybe_os=`echo $1 | sed 's/^\(.*\)-\([^-]*-[^-]*\)$/\2/'` case $maybe_os in nto-qnx* | linux-gnu* | linux-dietlibc | linux-newlib* | linux-uclibc* | \ uclinux-uclibc* | uclinux-gnu* | kfreebsd*-gnu* | knetbsd*-gnu* | netbsd*-gnu* | \ storm-chaos* | os2-emx* | rtmk-nova*) os=-$maybe_os basic_machine=`echo $1 | sed 's/^\(.*\)-\([^-]*-[^-]*\)$/\1/'` ;; *) basic_machine=`echo $1 | sed 's/-[^-]*$//'` if [ $basic_machine != $1 ] then os=`echo $1 | sed 's/.*-/-/'` else os=; fi ;; esac ### Let's recognize common machines as not being operating systems so ### that things like config.sub decstation-3100 work. We also ### recognize some manufacturers as not being operating systems, so we ### can provide default operating systems below. case $os in -sun*os*) # Prevent following clause from handling this invalid input. ;; -dec* | -mips* | -sequent* | -encore* | -pc532* | -sgi* | -sony* | \ -att* | -7300* | -3300* | -delta* | -motorola* | -sun[234]* | \ -unicom* | -ibm* | -next | -hp | -isi* | -apollo | -altos* | \ -convergent* | -ncr* | -news | -32* | -3600* | -3100* | -hitachi* |\ -c[123]* | -convex* | -sun | -crds | -omron* | -dg | -ultra | -tti* | \ -harris | -dolphin | -highlevel | -gould | -cbm | -ns | -masscomp | \ -apple | -axis | -knuth | -cray) os= basic_machine=$1 ;; -sim | -cisco | -oki | -wec | -winbond) os= basic_machine=$1 ;; -scout) ;; -wrs) os=-vxworks basic_machine=$1 ;; -chorusos*) os=-chorusos basic_machine=$1 ;; -chorusrdb) os=-chorusrdb basic_machine=$1 ;; -hiux*) os=-hiuxwe2 ;; -sco6) os=-sco5v6 basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -sco5) os=-sco3.2v5 basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -sco4) os=-sco3.2v4 basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -sco3.2.[4-9]*) os=`echo $os | sed -e 's/sco3.2./sco3.2v/'` basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -sco3.2v[4-9]*) # Don't forget version if it is 3.2v4 or newer. basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -sco5v6*) # Don't forget version if it is 3.2v4 or newer. basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -sco*) os=-sco3.2v2 basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -udk*) basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -isc) os=-isc2.2 basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -clix*) basic_machine=clipper-intergraph ;; -isc*) basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -lynx*) os=-lynxos ;; -ptx*) basic_machine=`echo $1 | sed -e 's/86-.*/86-sequent/'` ;; -windowsnt*) os=`echo $os | sed -e 's/windowsnt/winnt/'` ;; -psos*) os=-psos ;; -mint | -mint[0-9]*) basic_machine=m68k-atari os=-mint ;; esac # Decode aliases for certain CPU-COMPANY combinations. case $basic_machine in # Recognize the basic CPU types without company name. # Some are omitted here because they have special meanings below. 1750a | 580 \ | a29k \ | alpha | alphaev[4-8] | alphaev56 | alphaev6[78] | alphapca5[67] \ | alpha64 | alpha64ev[4-8] | alpha64ev56 | alpha64ev6[78] | alpha64pca5[67] \ | am33_2.0 \ | arc | arm | arm[bl]e | arme[lb] | armv[2345] | armv[345][lb] | avr \ | bfin \ | c4x | clipper \ | d10v | d30v | dlx | dsp16xx | dvp \ | fr30 | frv \ | h8300 | h8500 | hppa | hppa1.[01] | hppa2.0 | hppa2.0[nw] | hppa64 \ | i370 | i860 | i960 | ia64 \ | ip2k | iq2000 \ | m32r | m32rle | m68000 | m68k | m88k | maxq | mb | microblaze | mcore \ | mips | mipsbe | mipseb | mipsel | mipsle \ | mips16 \ | mips64 | mips64el \ | mips64vr | mips64vrel \ | mips64orion | mips64orionel \ | mips64vr4100 | mips64vr4100el \ | mips64vr4300 | mips64vr4300el \ | mips64vr5000 | mips64vr5000el \ | mips64vr5900 | mips64vr5900el \ | mipsisa32 | mipsisa32el \ | mipsisa32r2 | mipsisa32r2el \ | mipsisa64 | mipsisa64el \ | mipsisa64r2 | mipsisa64r2el \ | mipsisa64sb1 | mipsisa64sb1el \ | mipsisa64sr71k | mipsisa64sr71kel \ | mipstx39 | mipstx39el \ | mn10200 | mn10300 \ | mt \ | msp430 \ | ns16k | ns32k \ | or32 \ | pdp10 | pdp11 | pj | pjl \ | powerpc | powerpc64 | powerpc64le | powerpcle | ppcbe \ | pyramid \ | sh | sh[1234] | sh[24]a | sh[24]a*eb | sh[23]e | sh[34]eb | shbe | shle | sh[1234]le | sh3ele \ | sh64 | sh64le \ | sparc | sparc64 | sparc64b | sparc86x | sparclet | sparclite \ | sparcv8 | sparcv9 | sparcv9b \ | strongarm \ | tahoe | thumb | tic4x | tic80 | tron \ | v850 | v850e \ | we32k \ | x86 | xscale | xscalee[bl] | xstormy16 | xtensa \ | z8k) basic_machine=$basic_machine-unknown ;; m32c) basic_machine=$basic_machine-unknown ;; m6811 | m68hc11 | m6812 | m68hc12) # Motorola 68HC11/12. basic_machine=$basic_machine-unknown os=-none ;; m88110 | m680[12346]0 | m683?2 | m68360 | m5200 | v70 | w65 | z8k) ;; ms1) basic_machine=mt-unknown ;; nios2 | nios2-* | nios2 | nios2-*) basic_machine=nios2-altera os=-none ;; # We use `pc' rather than `unknown' # because (1) that's what they normally are, and # (2) the word "unknown" tends to confuse beginning users. i*86 | x86_64) basic_machine=$basic_machine-pc ;; # Object if more than one company name word. *-*-*) echo Invalid configuration \`$1\': machine \`$basic_machine\' not recognized 1>&2 exit 1 ;; # Recognize the basic CPU types with company name. 580-* \ | a29k-* \ | alpha-* | alphaev[4-8]-* | alphaev56-* | alphaev6[78]-* \ | alpha64-* | alpha64ev[4-8]-* | alpha64ev56-* | alpha64ev6[78]-* \ | alphapca5[67]-* | alpha64pca5[67]-* | arc-* \ | arm-* | armbe-* | armle-* | armeb-* | armv*-* \ | avr-* \ | bfin-* | bs2000-* \ | c[123]* | c30-* | [cjt]90-* | c4x-* | c54x-* | c55x-* | c6x-* \ | clipper-* | craynv-* | cydra-* \ | d10v-* | d30v-* | dlx-* \ | elxsi-* \ | f30[01]-* | f700-* | fr30-* | frv-* | fx80-* \ | h8300-* | h8500-* \ | hppa-* | hppa1.[01]-* | hppa2.0-* | hppa2.0[nw]-* | hppa64-* \ | i*86-* | i860-* | i960-* | ia64-* \ | ip2k-* | iq2000-* \ | m32r-* | m32rle-* \ | m68000-* | m680[012346]0-* | m68360-* | m683?2-* | m68k-* \ | m88110-* | m88k-* | maxq-* | mcore-* \ | mips-* | mipsbe-* | mipseb-* | mipsel-* | mipsle-* \ | mips16-* \ | mips64-* | mips64el-* \ | mips64vr-* | mips64vrel-* \ | mips64orion-* | mips64orionel-* \ | mips64vr4100-* | mips64vr4100el-* \ | mips64vr4300-* | mips64vr4300el-* \ | mips64vr5000-* | mips64vr5000el-* \ | mips64vr5900-* | mips64vr5900el-* \ | mipsisa32-* | mipsisa32el-* \ | mipsisa32r2-* | mipsisa32r2el-* \ | mipsisa64-* | mipsisa64el-* \ | mipsisa64r2-* | mipsisa64r2el-* \ | mipsisa64sb1-* | mipsisa64sb1el-* \ | mipsisa64sr71k-* | mipsisa64sr71kel-* \ | mipstx39-* | mipstx39el-* \ | mmix-* \ | mt-* \ | msp430-* \ | none-* | np1-* | ns16k-* | ns32k-* \ | orion-* \ | pdp10-* | pdp11-* | pj-* | pjl-* | pn-* | power-* \ | powerpc-* | powerpc64-* | powerpc64le-* | powerpcle-* | ppcbe-* \ | pyramid-* \ | romp-* | rs6000-* \ | sh-* | sh[1234]-* | sh[24]a-* | sh[23]e-* | sh[34]eb-* | shbe-* \ | shle-* | sh[1234]le-* | sh3ele-* | sh64-* | sh64le-* \ | sparc-* | sparc64-* | sparc64b-* | sparc86x-* | sparclet-* \ | sparclite-* \ | sparcv8-* | sparcv9-* | sparcv9b-* | strongarm-* | sv1-* | sx?-* \ | tahoe-* | thumb-* \ | tic30-* | tic4x-* | tic54x-* | tic55x-* | tic6x-* | tic80-* \ | tron-* \ | v850-* | v850e-* | vax-* \ | we32k-* \ | x86-* | x86_64-* | xps100-* | xscale-* | xscalee[bl]-* \ | xstormy16-* | xtensa-* \ | ymp-* \ | z8k-*) ;; m32c-*) ;; # Recognize the various machine names and aliases which stand # for a CPU type and a company and sometimes even an OS. 386bsd) basic_machine=i386-unknown os=-bsd ;; 3b1 | 7300 | 7300-att | att-7300 | pc7300 | safari | unixpc) basic_machine=m68000-att ;; 3b*) basic_machine=we32k-att ;; a29khif) basic_machine=a29k-amd os=-udi ;; abacus) basic_machine=abacus-unknown ;; adobe68k) basic_machine=m68010-adobe os=-scout ;; alliant | fx80) basic_machine=fx80-alliant ;; altos | altos3068) basic_machine=m68k-altos ;; am29k) basic_machine=a29k-none os=-bsd ;; amd64) basic_machine=x86_64-pc ;; amd64-*) basic_machine=x86_64-`echo $basic_machine | sed 's/^[^-]*-//'` ;; amdahl) basic_machine=580-amdahl os=-sysv ;; amiga | amiga-*) basic_machine=m68k-unknown ;; amigaos | amigados) basic_machine=m68k-unknown os=-amigaos ;; amigaunix | amix) basic_machine=m68k-unknown os=-sysv4 ;; apollo68) basic_machine=m68k-apollo os=-sysv ;; apollo68bsd) basic_machine=m68k-apollo os=-bsd ;; aux) basic_machine=m68k-apple os=-aux ;; balance) basic_machine=ns32k-sequent os=-dynix ;; c90) basic_machine=c90-cray os=-unicos ;; convex-c1) basic_machine=c1-convex os=-bsd ;; convex-c2) basic_machine=c2-convex os=-bsd ;; convex-c32) basic_machine=c32-convex os=-bsd ;; convex-c34) basic_machine=c34-convex os=-bsd ;; convex-c38) basic_machine=c38-convex os=-bsd ;; cray | j90) basic_machine=j90-cray os=-unicos ;; craynv) basic_machine=craynv-cray os=-unicosmp ;; cr16c) basic_machine=cr16c-unknown os=-elf ;; crds | unos) basic_machine=m68k-crds ;; crisv32 | crisv32-* | etraxfs*) basic_machine=crisv32-axis ;; cris | cris-* | etrax*) basic_machine=cris-axis ;; crx) basic_machine=crx-unknown os=-elf ;; da30 | da30-*) basic_machine=m68k-da30 ;; decstation | decstation-3100 | pmax | pmax-* | pmin | dec3100 | decstatn) basic_machine=mips-dec ;; decsystem10* | dec10*) basic_machine=pdp10-dec os=-tops10 ;; decsystem20* | dec20*) basic_machine=pdp10-dec os=-tops20 ;; delta | 3300 | motorola-3300 | motorola-delta \ | 3300-motorola | delta-motorola) basic_machine=m68k-motorola ;; delta88) basic_machine=m88k-motorola os=-sysv3 ;; djgpp) basic_machine=i586-pc os=-msdosdjgpp ;; dpx20 | dpx20-*) basic_machine=rs6000-bull os=-bosx ;; dpx2* | dpx2*-bull) basic_machine=m68k-bull os=-sysv3 ;; ebmon29k) basic_machine=a29k-amd os=-ebmon ;; elxsi) basic_machine=elxsi-elxsi os=-bsd ;; encore | umax | mmax) basic_machine=ns32k-encore ;; es1800 | OSE68k | ose68k | ose | OSE) basic_machine=m68k-ericsson os=-ose ;; fx2800) basic_machine=i860-alliant ;; genix) basic_machine=ns32k-ns ;; gmicro) basic_machine=tron-gmicro os=-sysv ;; go32) basic_machine=i386-pc os=-go32 ;; h3050r* | hiux*) basic_machine=hppa1.1-hitachi os=-hiuxwe2 ;; h8300hms) basic_machine=h8300-hitachi os=-hms ;; h8300xray) basic_machine=h8300-hitachi os=-xray ;; h8500hms) basic_machine=h8500-hitachi os=-hms ;; harris) basic_machine=m88k-harris os=-sysv3 ;; hp300-*) basic_machine=m68k-hp ;; hp300bsd) basic_machine=m68k-hp os=-bsd ;; hp300hpux) basic_machine=m68k-hp os=-hpux ;; hp3k9[0-9][0-9] | hp9[0-9][0-9]) basic_machine=hppa1.0-hp ;; hp9k2[0-9][0-9] | hp9k31[0-9]) basic_machine=m68000-hp ;; hp9k3[2-9][0-9]) basic_machine=m68k-hp ;; hp9k6[0-9][0-9] | hp6[0-9][0-9]) basic_machine=hppa1.0-hp ;; hp9k7[0-79][0-9] | hp7[0-79][0-9]) basic_machine=hppa1.1-hp ;; hp9k78[0-9] | hp78[0-9]) # FIXME: really hppa2.0-hp basic_machine=hppa1.1-hp ;; hp9k8[67]1 | hp8[67]1 | hp9k80[24] | hp80[24] | hp9k8[78]9 | hp8[78]9 | hp9k893 | hp893) # FIXME: really hppa2.0-hp basic_machine=hppa1.1-hp ;; hp9k8[0-9][13679] | hp8[0-9][13679]) basic_machine=hppa1.1-hp ;; hp9k8[0-9][0-9] | hp8[0-9][0-9]) basic_machine=hppa1.0-hp ;; hppa-next) os=-nextstep3 ;; hppaosf) basic_machine=hppa1.1-hp os=-osf ;; hppro) basic_machine=hppa1.1-hp os=-proelf ;; i370-ibm* | ibm*) basic_machine=i370-ibm ;; # I'm not sure what "Sysv32" means. Should this be sysv3.2? i*86v32) basic_machine=`echo $1 | sed -e 's/86.*/86-pc/'` os=-sysv32 ;; i*86v4*) basic_machine=`echo $1 | sed -e 's/86.*/86-pc/'` os=-sysv4 ;; i*86v) basic_machine=`echo $1 | sed -e 's/86.*/86-pc/'` os=-sysv ;; i*86sol2) basic_machine=`echo $1 | sed -e 's/86.*/86-pc/'` os=-solaris2 ;; i386mach) basic_machine=i386-mach os=-mach ;; i386-vsta | vsta) basic_machine=i386-unknown os=-vsta ;; iris | iris4d) basic_machine=mips-sgi case $os in -irix*) ;; *) os=-irix4 ;; esac ;; isi68 | isi) basic_machine=m68k-isi os=-sysv ;; m88k-omron*) basic_machine=m88k-omron ;; magnum | m3230) basic_machine=mips-mips os=-sysv ;; merlin) basic_machine=ns32k-utek os=-sysv ;; mingw32) basic_machine=i386-pc os=-mingw32 ;; miniframe) basic_machine=m68000-convergent ;; *mint | -mint[0-9]* | *MiNT | *MiNT[0-9]*) basic_machine=m68k-atari os=-mint ;; mipsEE* | ee | ps2) basic_machine=mips64r5900el-scei case $os in -linux*) ;; *) os=-elf ;; esac ;; iop) basic_machine=mipsel-scei os=-irx ;; dvp) basic_machine=dvp-scei os=-elf ;; mips3*-*) basic_machine=`echo $basic_machine | sed -e 's/mips3/mips64/'` ;; mips3*) basic_machine=`echo $basic_machine | sed -e 's/mips3/mips64/'`-unknown ;; monitor) basic_machine=m68k-rom68k os=-coff ;; morphos) basic_machine=powerpc-unknown os=-morphos ;; msdos) basic_machine=i386-pc os=-msdos ;; ms1-*) basic_machine=`echo $basic_machine | sed -e 's/ms1-/mt-/'` ;; mvs) basic_machine=i370-ibm os=-mvs ;; ncr3000) basic_machine=i486-ncr os=-sysv4 ;; netbsd386) basic_machine=i386-unknown os=-netbsd ;; netwinder) basic_machine=armv4l-rebel os=-linux ;; news | news700 | news800 | news900) basic_machine=m68k-sony os=-newsos ;; news1000) basic_machine=m68030-sony os=-newsos ;; news-3600 | risc-news) basic_machine=mips-sony os=-newsos ;; necv70) basic_machine=v70-nec os=-sysv ;; next | m*-next ) basic_machine=m68k-next case $os in -nextstep* ) ;; -ns2*) os=-nextstep2 ;; *) os=-nextstep3 ;; esac ;; nh3000) basic_machine=m68k-harris os=-cxux ;; nh[45]000) basic_machine=m88k-harris os=-cxux ;; nindy960) basic_machine=i960-intel os=-nindy ;; mon960) basic_machine=i960-intel os=-mon960 ;; nonstopux) basic_machine=mips-compaq os=-nonstopux ;; np1) basic_machine=np1-gould ;; nsr-tandem) basic_machine=nsr-tandem ;; op50n-* | op60c-*) basic_machine=hppa1.1-oki os=-proelf ;; openrisc | openrisc-*) basic_machine=or32-unknown ;; os400) basic_machine=powerpc-ibm os=-os400 ;; OSE68000 | ose68000) basic_machine=m68000-ericsson os=-ose ;; os68k) basic_machine=m68k-none os=-os68k ;; pa-hitachi) basic_machine=hppa1.1-hitachi os=-hiuxwe2 ;; paragon) basic_machine=i860-intel os=-osf ;; pbd) basic_machine=sparc-tti ;; pbb) basic_machine=m68k-tti ;; pc532 | pc532-*) basic_machine=ns32k-pc532 ;; pc98) basic_machine=i386-pc ;; pc98-*) basic_machine=i386-`echo $basic_machine | sed 's/^[^-]*-//'` ;; pentium | p5 | k5 | k6 | nexgen | viac3) basic_machine=i586-pc ;; pentiumpro | p6 | 6x86 | athlon | athlon_*) basic_machine=i686-pc ;; pentiumii | pentium2 | pentiumiii | pentium3) basic_machine=i686-pc ;; pentium4) basic_machine=i786-pc ;; pentium-* | p5-* | k5-* | k6-* | nexgen-* | viac3-*) basic_machine=i586-`echo $basic_machine | sed 's/^[^-]*-//'` ;; pentiumpro-* | p6-* | 6x86-* | athlon-*) basic_machine=i686-`echo $basic_machine | sed 's/^[^-]*-//'` ;; pentiumii-* | pentium2-* | pentiumiii-* | pentium3-*) basic_machine=i686-`echo $basic_machine | sed 's/^[^-]*-//'` ;; pentium4-*) basic_machine=i786-`echo $basic_machine | sed 's/^[^-]*-//'` ;; pn) basic_machine=pn-gould ;; power) basic_machine=power-ibm ;; ppc) basic_machine=powerpc-unknown ;; ppc-*) basic_machine=powerpc-`echo $basic_machine | sed 's/^[^-]*-//'` ;; ppcle | powerpclittle | ppc-le | powerpc-little) basic_machine=powerpcle-unknown ;; ppcle-* | powerpclittle-*) basic_machine=powerpcle-`echo $basic_machine | sed 's/^[^-]*-//'` ;; ppc64) basic_machine=powerpc64-unknown ;; ppc64-*) basic_machine=powerpc64-`echo $basic_machine | sed 's/^[^-]*-//'` ;; ppc64le | powerpc64little | ppc64-le | powerpc64-little) basic_machine=powerpc64le-unknown ;; ppc64le-* | powerpc64little-*) basic_machine=powerpc64le-`echo $basic_machine | sed 's/^[^-]*-//'` ;; ps2) basic_machine=i386-ibm ;; pw32) basic_machine=i586-unknown os=-pw32 ;; rdos) basic_machine=i386-pc os=-rdos ;; rom68k) basic_machine=m68k-rom68k os=-coff ;; rm[46]00) basic_machine=mips-siemens ;; rtpc | rtpc-*) basic_machine=romp-ibm ;; s390 | s390-*) basic_machine=s390-ibm ;; s390x | s390x-*) basic_machine=s390x-ibm ;; sa29200) basic_machine=a29k-amd os=-udi ;; sb1) basic_machine=mipsisa64sb1-unknown ;; sb1el) basic_machine=mipsisa64sb1el-unknown ;; sei) basic_machine=mips-sei os=-seiux ;; sequent) basic_machine=i386-sequent ;; sh) basic_machine=sh-hitachi os=-hms ;; sh64) basic_machine=sh64-unknown ;; sparclite-wrs | simso-wrs) basic_machine=sparclite-wrs os=-vxworks ;; sps7) basic_machine=m68k-bull os=-sysv2 ;; spur) basic_machine=spur-unknown ;; st2000) basic_machine=m68k-tandem ;; stratus) basic_machine=i860-stratus os=-sysv4 ;; sun2) basic_machine=m68000-sun ;; sun2os3) basic_machine=m68000-sun os=-sunos3 ;; sun2os4) basic_machine=m68000-sun os=-sunos4 ;; sun3os3) basic_machine=m68k-sun os=-sunos3 ;; sun3os4) basic_machine=m68k-sun os=-sunos4 ;; sun4os3) basic_machine=sparc-sun os=-sunos3 ;; sun4os4) basic_machine=sparc-sun os=-sunos4 ;; sun4sol2) basic_machine=sparc-sun os=-solaris2 ;; sun3 | sun3-*) basic_machine=m68k-sun ;; sun4) basic_machine=sparc-sun ;; sun386 | sun386i | roadrunner) basic_machine=i386-sun ;; sv1) basic_machine=sv1-cray os=-unicos ;; symmetry) basic_machine=i386-sequent os=-dynix ;; t3e) basic_machine=alphaev5-cray os=-unicos ;; t90) basic_machine=t90-cray os=-unicos ;; tic54x | c54x*) basic_machine=tic54x-unknown os=-coff ;; tic55x | c55x*) basic_machine=tic55x-unknown os=-coff ;; tic6x | c6x*) basic_machine=tic6x-unknown os=-coff ;; tx39) basic_machine=mipstx39-unknown ;; tx39el) basic_machine=mipstx39el-unknown ;; toad1) basic_machine=pdp10-xkl os=-tops20 ;; tower | tower-32) basic_machine=m68k-ncr ;; tpf) basic_machine=s390x-ibm os=-tpf ;; udi29k) basic_machine=a29k-amd os=-udi ;; ultra3) basic_machine=a29k-nyu os=-sym1 ;; v810 | necv810) basic_machine=v810-nec os=-none ;; vaxv) basic_machine=vax-dec os=-sysv ;; vms) basic_machine=vax-dec os=-vms ;; vpp*|vx|vx-*) basic_machine=f301-fujitsu ;; vxworks960) basic_machine=i960-wrs os=-vxworks ;; vxworks68) basic_machine=m68k-wrs os=-vxworks ;; vxworks29k) basic_machine=a29k-wrs os=-vxworks ;; w65*) basic_machine=w65-wdc os=-none ;; w89k-*) basic_machine=hppa1.1-winbond os=-proelf ;; xbox) basic_machine=i686-pc os=-mingw32 ;; xps | xps100) basic_machine=xps100-honeywell ;; ymp) basic_machine=ymp-cray os=-unicos ;; z8k-*-coff) basic_machine=z8k-unknown os=-sim ;; none) basic_machine=none-none os=-none ;; # Here we handle the default manufacturer of certain CPU types. It is in # some cases the only manufacturer, in others, it is the most popular. w89k) basic_machine=hppa1.1-winbond ;; op50n) basic_machine=hppa1.1-oki ;; op60c) basic_machine=hppa1.1-oki ;; romp) basic_machine=romp-ibm ;; mmix) basic_machine=mmix-knuth ;; rs6000) basic_machine=rs6000-ibm ;; vax) basic_machine=vax-dec ;; pdp10) # there are many clones, so DEC is not a safe bet basic_machine=pdp10-unknown ;; pdp11) basic_machine=pdp11-dec ;; we32k) basic_machine=we32k-att ;; sh[1234] | sh[24]a | sh[34]eb | sh[1234]le | sh[23]ele) basic_machine=sh-unknown ;; sparc | sparcv8 | sparcv9 | sparcv9b) basic_machine=sparc-sun ;; cydra) basic_machine=cydra-cydrome ;; orion) basic_machine=orion-highlevel ;; orion105) basic_machine=clipper-highlevel ;; mac | mpw | mac-mpw) basic_machine=m68k-apple ;; pmac | pmac-mpw) basic_machine=powerpc-apple ;; *-unknown) # Make sure to match an already-canonicalized machine name. ;; *) echo Invalid configuration \`$1\': machine \`$basic_machine\' not recognized 1>&2 exit 1 ;; esac # Here we canonicalize certain aliases for manufacturers. case $basic_machine in *-digital*) basic_machine=`echo $basic_machine | sed 's/digital.*/dec/'` ;; *-commodore*) basic_machine=`echo $basic_machine | sed 's/commodore.*/cbm/'` ;; *) ;; esac # Decode manufacturer-specific aliases for certain operating systems. if [ x"$os" != x"" ] then case $os in # First match some system type aliases # that might get confused with valid system types. # -solaris* is a basic system type, with this one exception. -solaris1 | -solaris1.*) os=`echo $os | sed -e 's|solaris1|sunos4|'` ;; -solaris) os=-solaris2 ;; -svr4*) os=-sysv4 ;; -unixware*) os=-sysv4.2uw ;; -gnu/linux*) os=`echo $os | sed -e 's|gnu/linux|linux-gnu|'` ;; # First accept the basic system types. # The portable systems comes first. # Each alternative MUST END IN A *, to match a version number. # -sysv* is not here because it comes later, after sysvr4. -gnu* | -bsd* | -mach* | -minix* | -genix* | -ultrix* | -irix* \ | -*vms* | -sco* | -esix* | -isc* | -aix* | -sunos | -sunos[34]*\ | -hpux* | -unos* | -osf* | -luna* | -dgux* | -solaris* | -sym* \ | -amigaos* | -amigados* | -msdos* | -newsos* | -unicos* | -aof* \ | -aos* \ | -nindy* | -vxsim* | -vxworks* | -ebmon* | -hms* | -mvs* \ | -clix* | -riscos* | -uniplus* | -iris* | -rtu* | -xenix* \ | -hiux* | -386bsd* | -knetbsd* | -mirbsd* | -netbsd* | -openbsd* \ | -ekkobsd* | -kfreebsd* | -freebsd* | -riscix* | -lynxos* \ | -bosx* | -nextstep* | -cxux* | -aout* | -elf* | -oabi* \ | -ptx* | -coff* | -ecoff* | -winnt* | -domain* | -vsta* \ | -udi* | -eabi* | -lites* | -ieee* | -go32* | -aux* \ | -chorusos* | -chorusrdb* \ | -cygwin* | -pe* | -psos* | -moss* | -proelf* | -rtems* \ | -mingw32* | -linux-gnu* | -linux-newlib* | -linux-uclibc* \ | -uxpv* | -beos* | -mpeix* | -udk* \ | -interix* | -uwin* | -mks* | -rhapsody* | -darwin* | -opened* \ | -openstep* | -oskit* | -conix* | -pw32* | -nonstopux* \ | -storm-chaos* | -tops10* | -tenex* | -tops20* | -its* \ | -os2* | -vos* | -palmos* | -uclinux* | -nucleus* \ | -morphos* | -superux* | -rtmk* | -rtmk-nova* | -windiss* \ | -powermax* | -dnix* | -nx6 | -nx7 | -sei* | -dragonfly* \ | -skyos* | -haiku* | -rdos* | -irx*) # Remember, each alternative MUST END IN *, to match a version number. ;; -qnx*) case $basic_machine in x86-* | i*86-*) ;; *) os=-nto$os ;; esac ;; -nto-qnx*) ;; -nto*) os=`echo $os | sed -e 's|nto|nto-qnx|'` ;; -sim | -es1800* | -hms* | -xray | -os68k* | -none* | -v88r* \ | -windows* | -osx | -abug | -netware* | -os9* | -beos* | -haiku* \ | -macos* | -mpw* | -magic* | -mmixware* | -mon960* | -lnews*) ;; -mac*) os=`echo $os | sed -e 's|mac|macos|'` ;; -linux-dietlibc) os=-linux-dietlibc ;; -linux*) os=`echo $os | sed -e 's|linux|linux-gnu|'` ;; -sunos5*) os=`echo $os | sed -e 's|sunos5|solaris2|'` ;; -sunos6*) os=`echo $os | sed -e 's|sunos6|solaris3|'` ;; -opened*) os=-openedition ;; -os400*) os=-os400 ;; -wince*) os=-wince ;; -osfrose*) os=-osfrose ;; -osf*) os=-osf ;; -utek*) os=-bsd ;; -dynix*) os=-bsd ;; -acis*) os=-aos ;; -atheos*) os=-atheos ;; -syllable*) os=-syllable ;; -386bsd) os=-bsd ;; -ctix* | -uts*) os=-sysv ;; -nova*) os=-rtmk-nova ;; -ns2 ) os=-nextstep2 ;; -nsk*) os=-nsk ;; # Preserve the version number of sinix5. -sinix5.*) os=`echo $os | sed -e 's|sinix|sysv|'` ;; -sinix*) os=-sysv4 ;; -tpf*) os=-tpf ;; -triton*) os=-sysv3 ;; -oss*) os=-sysv3 ;; -svr4) os=-sysv4 ;; -svr3) os=-sysv3 ;; -sysvr4) os=-sysv4 ;; # This must come after -sysvr4. -sysv*) ;; -ose*) os=-ose ;; -es1800*) os=-ose ;; -xenix) os=-xenix ;; -*mint | -mint[0-9]* | -*MiNT | -MiNT[0-9]*) os=-mint ;; -aros*) os=-aros ;; -kaos*) os=-kaos ;; -zvmoe) os=-zvmoe ;; -none) ;; *) # Get rid of the `-' at the beginning of $os. os=`echo $os | sed 's/[^-]*-//'` echo Invalid configuration \`$1\': system \`$os\' not recognized 1>&2 exit 1 ;; esac else # Here we handle the default operating systems that come with various machines. # The value should be what the vendor currently ships out the door with their # machine or put another way, the most popular os provided with the machine. # Note that if you're going to try to match "-MANUFACTURER" here (say, # "-sun"), then you have to tell the case statement up towards the top # that MANUFACTURER isn't an operating system. Otherwise, code above # will signal an error saying that MANUFACTURER isn't an operating # system, and we'll never get to this point. case $basic_machine in *-acorn) os=-riscix1.2 ;; arm*-rebel) os=-linux ;; arm*-semi) os=-aout ;; c4x-* | tic4x-*) os=-coff ;; # This must come before the *-dec entry. pdp10-*) os=-tops20 ;; pdp11-*) os=-none ;; *-dec | vax-*) os=-ultrix4.2 ;; m68*-apollo) os=-domain ;; i386-sun) os=-sunos4.0.2 ;; m68000-sun) os=-sunos3 # This also exists in the configure program, but was not the # default. # os=-sunos4 ;; m68*-cisco) os=-aout ;; mips*-cisco) os=-elf ;; mips*-*) os=-elf ;; or32-*) os=-coff ;; *-tti) # must be before sparc entry or we get the wrong os. os=-sysv3 ;; sparc-* | *-sun) os=-sunos4.1.1 ;; *-be) os=-beos ;; *-haiku) os=-haiku ;; *-ibm) os=-aix ;; *-knuth) os=-mmixware ;; *-wec) os=-proelf ;; *-winbond) os=-proelf ;; *-oki) os=-proelf ;; *-hp) os=-hpux ;; *-hitachi) os=-hiux ;; i860-* | *-att | *-ncr | *-altos | *-motorola | *-convergent) os=-sysv ;; *-cbm) os=-amigaos ;; *-dg) os=-dgux ;; *-dolphin) os=-sysv3 ;; m68k-ccur) os=-rtu ;; m88k-omron*) os=-luna ;; *-next ) os=-nextstep ;; *-sequent) os=-ptx ;; *-crds) os=-unos ;; *-ns) os=-genix ;; i370-*) os=-mvs ;; *-next) os=-nextstep3 ;; *-gould) os=-sysv ;; *-highlevel) os=-bsd ;; *-encore) os=-bsd ;; *-sgi) os=-irix ;; *-siemens) os=-sysv4 ;; *-masscomp) os=-rtu ;; f30[01]-fujitsu | f700-fujitsu) os=-uxpv ;; *-rom68k) os=-coff ;; *-*bug) os=-coff ;; *-apple) os=-macos ;; *-atari*) os=-mint ;; *) os=-none ;; esac fi # Here we handle the case where we know the os, and the CPU type, but not the # manufacturer. We pick the logical manufacturer. vendor=unknown case $basic_machine in *-unknown) case $os in -riscix*) vendor=acorn ;; -sunos*) vendor=sun ;; -aix*) vendor=ibm ;; -beos*) vendor=be ;; -hpux*) vendor=hp ;; -mpeix*) vendor=hp ;; -hiux*) vendor=hitachi ;; -unos*) vendor=crds ;; -dgux*) vendor=dg ;; -luna*) vendor=omron ;; -genix*) vendor=ns ;; -mvs* | -opened*) vendor=ibm ;; -os400*) vendor=ibm ;; -ptx*) vendor=sequent ;; -tpf*) vendor=ibm ;; -vxsim* | -vxworks* | -windiss*) vendor=wrs ;; -aux*) vendor=apple ;; -hms*) vendor=hitachi ;; -mpw* | -macos*) vendor=apple ;; -*mint | -mint[0-9]* | -*MiNT | -MiNT[0-9]*) vendor=atari ;; -vos*) vendor=stratus ;; esac basic_machine=`echo $basic_machine | sed "s/unknown/$vendor/"` ;; esac echo $basic_machine$os exit # Local variables: # eval: (add-hook 'write-file-hooks 'time-stamp) # time-stamp-start: "timestamp='" # time-stamp-format: "%:y-%02m-%02d" # time-stamp-end: "'" # End: mpqc-2.3.1/bin/convertbasis.pl0000644001335200001440000000034510170270407015641 0ustar cljanssusers#!/usr/bin/env perl require AtomicBases; my $basisname = shift; my $bases = new AtomicBases; $bases->set_name($basisname); foreach my $file (@ARGV) { $bases->read_gaussian_file($file); } $bases->write_keyval(*STDOUT); mpqc-2.3.1/bin/getnwbas.pl0000755001335200001440000000251610044013732014752 0ustar cljanssusers#!/usr/bin/perl # This script uses lwp-request from the libwww-perl package. # The -o text option to lwp-request requires the HTML-Tree package # and the HTML-Format package. require 5.002; $url = "http://www.emsl.pnl.gov/cgi-bin/ecce/basis_old.pl"; #$url = "http://localhost/cgi-bin/echo"; $SIG{'INT'} = 'dokill'; sub dokill { kill 9, $child if $child; } if ($#ARGV != 1) { printf "need two arguments: email_address and basis_name\n"; exit; } $email = $ARGV[0]; $basis = $ARGV[1]; $basisreq = $basis; $basisreq =~ s/\+/%2B/g; $basisreq =~ s/\(/\%28/g; $basisreq =~ s/\)/\%29/g; $basisreq =~ s/,/\%2C/g; $atoms = "H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr"; $atoms =~ s/ /+/g; $email =~ s/@/%40/; open(HOSTNAME,"hostname|"); $hostname = ; close(HOSTNAME); $hostname =~ s/\n//; $data = sprintf "BasisSets=%s&Atoms=$atoms&Codes=NWChem&Optimize=on&ECP=on&Email=%s", $basisreq, $email; $basisname = $basis; $basisname =~ tr/A-Z/a-z/; $basisname =~ tr/+/P/; $basisname =~ tr/\*/S/; $basisname =~ tr/\(/L/; $basisname =~ tr/\)/R/; $basisname =~ tr/,/_/; $basisname =~ tr/ /_/; $basisfile = "$basisname.nw"; printf "Basis will be put in %s.nw ...", $basisname; open(HTTPD,"|lwp-request -m post -o text $url > $basisfile"); print HTTPD "$data"; close HTTPD; printf " done.\n"; mpqc-2.3.1/bin/incinstall0000755001335200001440000000117707333615130014677 0ustar cljanssusers#!/bin/csh -f set path = (/bin /usr/bin) foreach i ($*) set last=$i end if (X$last:e == X) then if (! -d $last) mkdir $last endif set updates = 0 echo -n incinstall: foreach i ($*) if ($i != $last) then if (-d $last) then set file=$last/`basename $i` else set file=$last endif cmp $i $file >& /dev/null if ($status != 0) then if (-f $file) chmod 644 $file cp $i $file if ($updates == 0) then echo -n " updating" set updates = 1 endif echo -n " "$i endif endif end if ($updates == 0) then echo -n " no updates" endif echo "" mpqc-2.3.1/bin/install-sh0000755001335200001440000002533210405324460014611 0ustar cljanssusers#!/bin/sh # install - install a program, script, or datafile scriptversion=2005-11-07.23 # This originates from X11R5 (mit/util/scripts/install.sh), which was # later released in X11R6 (xc/config/util/install.sh) with the # following copyright and license. # # Copyright (C) 1994 X Consortium # # Permission is hereby granted, free of charge, to any person obtaining a copy # of this software and associated documentation files (the "Software"), to # deal in the Software without restriction, including without limitation the # rights to use, copy, modify, merge, publish, distribute, sublicense, and/or # sell copies of the Software, and to permit persons to whom the Software is # furnished to do so, subject to the following conditions: # # The above copyright notice and this permission notice shall be included in # all copies or substantial portions of the Software. # # THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR # IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, # FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE # X CONSORTIUM BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN # AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNEC- # TION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. # # Except as contained in this notice, the name of the X Consortium shall not # be used in advertising or otherwise to promote the sale, use or other deal- # ings in this Software without prior written authorization from the X Consor- # tium. # # # FSF changes to this file are in the public domain. # # Calling this script install-sh is preferred over install.sh, to prevent # `make' implicit rules from creating a file called install from it # when there is no Makefile. # # This script is compatible with the BSD install script, but was written # from scratch. It can only install one file at a time, a restriction # shared with many OS's install programs. # set DOITPROG to echo to test this script # Don't use :- since 4.3BSD and earlier shells don't like it. doit="${DOITPROG-}" # put in absolute paths if you don't have them in your path; or use env. vars. mvprog="${MVPROG-mv}" cpprog="${CPPROG-cp}" chmodprog="${CHMODPROG-chmod}" chownprog="${CHOWNPROG-chown}" chgrpprog="${CHGRPPROG-chgrp}" stripprog="${STRIPPROG-strip}" rmprog="${RMPROG-rm}" mkdirprog="${MKDIRPROG-mkdir}" posix_glob= posix_mkdir= # Symbolic mode for testing mkdir with directories. # It is the same as 755, but also tests that "u+" works. test_mode=u=rwx,g=rx,o=rx,u+wx # Desired mode of installed file. mode=0755 # Desired mode of newly created intermediate directories. # It is empty if not known yet. intermediate_mode= chmodcmd=$chmodprog chowncmd= chgrpcmd= stripcmd= rmcmd="$rmprog -f" mvcmd="$mvprog" src= dst= dir_arg= dstarg= no_target_directory= usage="Usage: $0 [OPTION]... [-T] SRCFILE DSTFILE or: $0 [OPTION]... SRCFILES... DIRECTORY or: $0 [OPTION]... -t DIRECTORY SRCFILES... or: $0 [OPTION]... -d DIRECTORIES... In the 1st form, copy SRCFILE to DSTFILE. In the 2nd and 3rd, copy all SRCFILES to DIRECTORY. In the 4th, create DIRECTORIES. Options: -c (ignored) -d create directories instead of installing files. -g GROUP $chgrpprog installed files to GROUP. -m MODE $chmodprog installed files to MODE. -o USER $chownprog installed files to USER. -s $stripprog installed files. -t DIRECTORY install into DIRECTORY. -T report an error if DSTFILE is a directory. --help display this help and exit. --version display version info and exit. Environment variables override the default commands: CHGRPPROG CHMODPROG CHOWNPROG CPPROG MKDIRPROG MVPROG RMPROG STRIPPROG " while test -n "$1"; do case $1 in -c) shift continue;; -d) dir_arg=true shift continue;; -g) chgrpcmd="$chgrpprog $2" shift shift continue;; --help) echo "$usage"; exit $?;; -m) mode=$2 shift shift continue;; -o) chowncmd="$chownprog $2" shift shift continue;; -s) stripcmd=$stripprog shift continue;; -t) dstarg=$2 shift shift continue;; -T) no_target_directory=true shift continue;; --version) echo "$0 $scriptversion"; exit $?;; *) # When -d is used, all remaining arguments are directories to create. # When -t is used, the destination is already specified. test -n "$dir_arg$dstarg" && break # Otherwise, the last argument is the destination. Remove it from $@. for arg do if test -n "$dstarg"; then # $@ is not empty: it contains at least $arg. set fnord "$@" "$dstarg" shift # fnord fi shift # arg dstarg=$arg done break;; esac done if test -z "$1"; then if test -z "$dir_arg"; then echo "$0: no input file specified." >&2 exit 1 fi # It's OK to call `install-sh -d' without argument. # This can happen when creating conditional directories. exit 0 fi test -n "$dir_arg" || trap '(exit $?); exit' 1 2 13 15 for src do # Protect names starting with `-'. case $src in -*) src=./$src ;; esac if test -n "$dir_arg"; then dst=$src dstdir=$dst test -d "$dstdir" dstdir_status=$? else # Waiting for this to be detected by the "$cpprog $src $dsttmp" command # might cause directories to be created, which would be especially bad # if $src (and thus $dsttmp) contains '*'. if test ! -f "$src" && test ! -d "$src"; then echo "$0: $src does not exist." >&2 exit 1 fi if test -z "$dstarg"; then echo "$0: no destination specified." >&2 exit 1 fi dst=$dstarg # Protect names starting with `-'. case $dst in -*) dst=./$dst ;; esac # If destination is a directory, append the input filename; won't work # if double slashes aren't ignored. if test -d "$dst"; then if test -n "$no_target_directory"; then echo "$0: $dstarg: Is a directory" >&2 exit 1 fi dstdir=$dst dst=$dstdir/`basename "$src"` dstdir_status=0 else # Prefer dirname, but fall back on a substitute if dirname fails. dstdir=` (dirname "$dst") 2>/dev/null || expr X"$dst" : 'X\(.*[^/]\)//*[^/][^/]*/*$' \| \ X"$dst" : 'X\(//\)[^/]' \| \ X"$dst" : 'X\(//\)$' \| \ X"$dst" : 'X\(/\)' \| \ . : '\(.\)' 2>/dev/null || echo X"$dst" | sed '/^X\(.*[^/]\)\/\/*[^/][^/]*\/*$/{ s//\1/; q; } /^X\(\/\/\)[^/].*/{ s//\1/; q; } /^X\(\/\/\)$/{ s//\1/; q; } /^X\(\/\).*/{ s//\1/; q; } s/.*/./; q' ` test -d "$dstdir" dstdir_status=$? fi fi obsolete_mkdir_used=false if test $dstdir_status != 0; then case $posix_mkdir in '') posix_mkdir=false if $mkdirprog -m $test_mode -p -- / >/dev/null 2>&1; then posix_mkdir=true else # Remove any dirs left behind by ancient mkdir implementations. rmdir ./-m "$test_mode" ./-p ./-- 2>/dev/null fi ;; esac if $posix_mkdir && { # With -d, create the new directory with the user-specified mode. # Otherwise, create it using the same intermediate mode that # mkdir -p would use when creating intermediate directories. # POSIX says that this mode is "$(umask -S),u+wx", so use that # if umask -S works. if test -n "$dir_arg"; then mkdir_mode=$mode else case $intermediate_mode in '') if umask_S=`(umask -S) 2>/dev/null`; then intermediate_mode=$umask_S,u+wx else intermediate_mode=$test_mode fi ;; esac mkdir_mode=$intermediate_mode fi $mkdirprog -m "$mkdir_mode" -p -- "$dstdir" } then : else # mkdir does not conform to POSIX, or it failed possibly due to # a race condition. Create the directory the slow way, step by # step, checking for races as we go. case $dstdir in /*) pathcomp=/ ;; -*) pathcomp=./ ;; *) pathcomp= ;; esac case $posix_glob in '') if (set -f) 2>/dev/null; then posix_glob=true else posix_glob=false fi ;; esac oIFS=$IFS IFS=/ $posix_glob && set -f set fnord $dstdir shift $posix_glob && set +f IFS=$oIFS for d do test "x$d" = x && continue pathcomp=$pathcomp$d if test ! -d "$pathcomp"; then $mkdirprog "$pathcomp" # Don't fail if two instances are running concurrently. test -d "$pathcomp" || exit 1 fi pathcomp=$pathcomp/ done obsolete_mkdir_used=true fi fi if test -n "$dir_arg"; then { test -z "$chowncmd" || $doit $chowncmd "$dst"; } && { test -z "$chgrpcmd" || $doit $chgrpcmd "$dst"; } && { test "$obsolete_mkdir_used$chowncmd$chgrpcmd" = false || test -z "$chmodcmd" || $doit $chmodcmd "$mode" "$dst"; } || exit 1 else # Make a couple of temp file names in the proper directory. dsttmp=$dstdir/_inst.$$_ rmtmp=$dstdir/_rm.$$_ # Trap to clean up those temp files at exit. trap 'ret=$?; rm -f "$dsttmp" "$rmtmp" && exit $ret' 0 # Copy the file name to the temp name. $doit $cpprog "$src" "$dsttmp" && # and set any options; do chmod last to preserve setuid bits. # # If any of these fail, we abort the whole thing. If we want to # ignore errors from any of these, just make sure not to ignore # errors from the above "$doit $cpprog $src $dsttmp" command. # { test -z "$chowncmd" || $doit $chowncmd "$dsttmp"; } \ && { test -z "$chgrpcmd" || $doit $chgrpcmd "$dsttmp"; } \ && { test -z "$stripcmd" || $doit $stripcmd "$dsttmp"; } \ && { test -z "$chmodcmd" || $doit $chmodcmd "$mode" "$dsttmp"; } && # Now rename the file to the real destination. { $doit $mvcmd -f "$dsttmp" "$dst" 2>/dev/null \ || { # The rename failed, perhaps because mv can't rename something else # to itself, or perhaps because mv is so ancient that it does not # support -f. # Now remove or move aside any old file at destination location. # We try this two ways since rm can't unlink itself on some # systems and the destination file might be busy for other # reasons. In this case, the final cleanup might fail but the new # file should still install successfully. { if test -f "$dst"; then $doit $rmcmd -f "$dst" 2>/dev/null \ || { $doit $mvcmd -f "$dst" "$rmtmp" 2>/dev/null \ && { $doit $rmcmd -f "$rmtmp" 2>/dev/null; :; }; }\ || { echo "$0: cannot unlink or rename $dst" >&2 (exit 1); exit 1 } else : fi } && # Now rename the file to the real destination. $doit $mvcmd "$dsttmp" "$dst" } } || exit 1 trap '' 0 fi done # Local variables: # eval: (add-hook 'write-file-hooks 'time-stamp) # time-stamp-start: "scriptversion=" # time-stamp-format: "%:y-%02m-%02d.%02H" # time-stamp-end: "$" # End: mpqc-2.3.1/bin/listlibs.pl0000644001335200001440000001152610163466244014777 0ustar cljanssusers @libraries = (); @includes = (); %defines = (); %read_files = (); $debug = 0; $includes[++$#includes] = "."; $filename = ""; foreach $arg (@ARGV) { if ($arg =~ /^-d$/) { $debug = 1; } elsif ($arg =~ /^-D(.*)$/) { local($def) = $1; local($symbol) = $1; $def =~ s/^.*=//; $symbol =~ s/=.*$//; $defines{$symbol} = $def; } elsif ($arg =~ /^-I(.*)$/) { $includes[++$#includes] = $1; } else { $filename = $arg; } } if ($filename eq "") { print STDERR "listlibs.pl: require a filename\n"; exit 1; } if (-d "$filename") { %current_includes = (); @libraries = (); %known_libs = (); %known_includes = (); &process_directory($filename); } else { &process_file($filename); %current_includes = (); @libraries = (); %known_libs = (); %known_includes = (); &find_libraries($filename); } @libraries = reverse(@libraries); print "got $#libraries of them\n" if ($debug); &substitute_defines(); foreach $i (0..$#libraries) { printf "%s", $libraries[$i]; if ($i < $#libraries) { printf " "; } } printf "\n"; ########################################################################### sub process_file { local($filename) = shift; if ($debug) { printf "process_file: filename: %s\n", $filename; } # find the file local($ifile) = ""; if ($filename =~ /^\//) { $ifile = $filename; } else { foreach $include (@includes) { $ifile = "$include/$filename"; if ($debug) { #printf "process_file: looking for: %s\n", $ifile; } if (-f $ifile) { last; } } } if ($ifile eq "" || ! -f $ifile) { print STDERR "listlibs.pl: couldn't find file $file\n"; exit 1; } # read the file local($filecontents) = ""; open(IFILE,"<$ifile"); while () { if (/^\s*$/) { next; } $filecontents = "$filecontents$_"; } close(IFILE); $read_files{$filename} = $filecontents; # an empty file will look like a new file below so put in a newline if ($read_files{$filename} eq "") { $read_files{$filename} = "\n" } # read in other files referenced by this file foreach $line (&get_lines($filecontents)) { if ($line =~ /^\#\s*include\s*<(.+)>/) { local($newfile) = $1; if ($read_files{$newfile} eq "") { &process_file($newfile); } } } } sub get_lines { local($filecontents) = shift; local(@lines) = (); local($ifdepth) = 0; while ($filecontents ne "") { # get next line $filecontents =~ s/^(.*)\n//; local($line) = $1; # remove comments $line =~ s/\/\/.*$//; # remove leading trailing whitespace $line =~ s/^\s*//; $line =~ s/\s*$//; # this only handles ifdef's that are one level deep if ($line =~ /\#\s*ifdef\s+([a-zA-Z_]\w*)/) { local($symbol) = $1; if (! defined $defines{$symbol}) { while ($filecontents ne "") { $filecontents =~ s/^(.*)\n//; local($tline) = $1; last if ($tline =~ /\#\s*endif/); } } } elsif ($line =~ /\#\s*endif/) { # eat this endif } else { $lines[++$#lines] = $line if ($line ne ""); } } return @lines; } sub find_libraries { local($filename) = shift; if ($current_includes{$filename} == 1) { print STDERR "listlibs.pl: recursive include detected for $filename\n"; exit 1; } $current_includes{$filename} = 1; foreach $line (reverse(&get_lines($read_files{$filename}))) { if ($line =~ /^\#\s*include\s*<(.+)>/) { local($newfile) = $1; if ($known_includes{$newfile} != 1) { $known_includes{$newfile} = 1; &find_libraries($newfile); } } elsif ($known_libs{$line} != 1) { $known_libs{$line} = 1; $libraries[++$#libraries] = $line; } } delete $current_includes{$filename}; } sub substitute_defines { local($i); local($symbol); foreach $i (0..$#libraries) { foreach $symbol (keys(%defines)) { $libraries[$i] =~ s/$symbol/$defines{$symbol}/g; } } } sub process_directory { local ($dir) = shift; opendir(DIR,"$dir"); local (@files) = readdir(DIR); closedir(DIR); local ($i); foreach $i (@files) { if ("$i" eq "." || "$i" eq "..") { # skip } elsif (-d "$dir/$i") { process_directory("$dir/$i"); } elsif ("$i" eq "LIBS.h") { process_file("$dir/$i"); &find_libraries("$dir/$i"); } } } mpqc-2.3.1/bin/ltmain.sh0000644001335200001440000060745010405324460014434 0ustar cljanssusers# ltmain.sh - Provide generalized library-building support services. # NOTE: Changing this file will not affect anything until you rerun configure. # # Copyright (C) 1996, 1997, 1998, 1999, 2000, 2001, 2003, 2004, 2005 # Free Software Foundation, Inc. # Originally by Gordon Matzigkeit , 1996 # # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by # the Free Software Foundation; either version 2 of the License, or # (at your option) any later version. # # This program is distributed in the hope that it will be useful, but # WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU # General Public License for more details. # # You should have received a copy of the GNU General Public License # along with this program; if not, write to the Free Software # Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. # # As a special exception to the GNU General Public License, if you # distribute this file as part of a program that contains a # configuration script generated by Autoconf, you may include it under # the same distribution terms that you use for the rest of that program. basename="s,^.*/,,g" # Work around backward compatibility issue on IRIX 6.5. On IRIX 6.4+, sh # is ksh but when the shell is invoked as "sh" and the current value of # the _XPG environment variable is not equal to 1 (one), the special # positional parameter $0, within a function call, is the name of the # function. progpath="$0" # define SED for historic ltconfig's generated by Libtool 1.3 test -z "$SED" && SED=sed # The name of this program: progname=`echo "$progpath" | $SED $basename` modename="$progname" # Global variables: EXIT_SUCCESS=0 EXIT_FAILURE=1 PROGRAM=ltmain.sh PACKAGE=libtool VERSION=1.5.22 TIMESTAMP=" (1.1220.2.365 2005/12/18 22:14:06)" # See if we are running on zsh, and set the options which allow our # commands through without removal of \ escapes. if test -n "${ZSH_VERSION+set}" ; then setopt NO_GLOB_SUBST fi # Same for EGREP, and just to be sure, do LTCC as well if test "X$EGREP" = X ; then EGREP=egrep fi if test "X$LTCC" = X ; then LTCC=${CC-gcc} fi # Check that we have a working $echo. if test "X$1" = X--no-reexec; then # Discard the --no-reexec flag, and continue. shift elif test "X$1" = X--fallback-echo; then # Avoid inline document here, it may be left over : elif test "X`($echo '\t') 2>/dev/null`" = 'X\t'; then # Yippee, $echo works! : else # Restart under the correct shell, and then maybe $echo will work. exec $SHELL "$progpath" --no-reexec ${1+"$@"} fi if test "X$1" = X--fallback-echo; then # used as fallback echo shift cat <&2 $echo "Fatal configuration error. See the $PACKAGE docs for more information." 1>&2 exit $EXIT_FAILURE fi # Global variables. mode=$default_mode nonopt= prev= prevopt= run= show="$echo" show_help= execute_dlfiles= duplicate_deps=no preserve_args= lo2o="s/\\.lo\$/.${objext}/" o2lo="s/\\.${objext}\$/.lo/" if test -z "$max_cmd_len"; then i=0 testring="ABCD" new_result= # If test is not a shell built-in, we'll probably end up computing a # maximum length that is only half of the actual maximum length, but # we can't tell. while (test "X"`$SHELL $0 --fallback-echo "X$testring" 2>/dev/null` \ = "XX$testring") >/dev/null 2>&1 && new_result=`expr "X$testring" : ".*" 2>&1` && max_cmd_len="$new_result" && test "$i" != 17 # 1/2 MB should be enough do i=`expr $i + 1` testring="$testring$testring" done testring= # Add a significant safety factor because C++ compilers can tack on massive # amounts of additional arguments before passing them to the linker. # It appears as though 1/2 is a usable value. max_cmd_len=`expr $max_cmd_len \/ 2` fi ##################################### # Shell function definitions: # This seems to be the best place for them # func_mktempdir [string] # Make a temporary directory that won't clash with other running # libtool processes, and avoids race conditions if possible. If # given, STRING is the basename for that directory. func_mktempdir () { my_template="${TMPDIR-/tmp}/${1-$progname}" if test "$run" = ":"; then # Return a directory name, but don't create it in dry-run mode my_tmpdir="${my_template}-$$" else # If mktemp works, use that first and foremost my_tmpdir=`mktemp -d "${my_template}-XXXXXXXX" 2>/dev/null` if test ! -d "$my_tmpdir"; then # Failing that, at least try and use $RANDOM to avoid a race my_tmpdir="${my_template}-${RANDOM-0}$$" save_mktempdir_umask=`umask` umask 0077 $mkdir "$my_tmpdir" umask $save_mktempdir_umask fi # If we're not in dry-run mode, bomb out on failure test -d "$my_tmpdir" || { $echo "cannot create temporary directory \`$my_tmpdir'" 1>&2 exit $EXIT_FAILURE } fi $echo "X$my_tmpdir" | $Xsed } # func_win32_libid arg # return the library type of file 'arg' # # Need a lot of goo to handle *both* DLLs and import libs # Has to be a shell function in order to 'eat' the argument # that is supplied when $file_magic_command is called. func_win32_libid () { win32_libid_type="unknown" win32_fileres=`file -L $1 2>/dev/null` case $win32_fileres in *ar\ archive\ import\ library*) # definitely import win32_libid_type="x86 archive import" ;; *ar\ archive*) # could be an import, or static if eval $OBJDUMP -f $1 | $SED -e '10q' 2>/dev/null | \ $EGREP -e 'file format pe-i386(.*architecture: i386)?' >/dev/null ; then win32_nmres=`eval $NM -f posix -A $1 | \ $SED -n -e '1,100{/ I /{s,.*,import,;p;q;};}'` case $win32_nmres in import*) win32_libid_type="x86 archive import";; *) win32_libid_type="x86 archive static";; esac fi ;; *DLL*) win32_libid_type="x86 DLL" ;; *executable*) # but shell scripts are "executable" too... case $win32_fileres in *MS\ Windows\ PE\ Intel*) win32_libid_type="x86 DLL" ;; esac ;; esac $echo $win32_libid_type } # func_infer_tag arg # Infer tagged configuration to use if any are available and # if one wasn't chosen via the "--tag" command line option. # Only attempt this if the compiler in the base compile # command doesn't match the default compiler. # arg is usually of the form 'gcc ...' func_infer_tag () { if test -n "$available_tags" && test -z "$tagname"; then CC_quoted= for arg in $CC; do case $arg in *[\[\~\#\^\&\*\(\)\{\}\|\;\<\>\?\'\ \ ]*|*]*|"") arg="\"$arg\"" ;; esac CC_quoted="$CC_quoted $arg" done case $@ in # Blanks in the command may have been stripped by the calling shell, # but not from the CC environment variable when configure was run. " $CC "* | "$CC "* | " `$echo $CC` "* | "`$echo $CC` "* | " $CC_quoted"* | "$CC_quoted "* | " `$echo $CC_quoted` "* | "`$echo $CC_quoted` "*) ;; # Blanks at the start of $base_compile will cause this to fail # if we don't check for them as well. *) for z in $available_tags; do if grep "^# ### BEGIN LIBTOOL TAG CONFIG: $z$" < "$progpath" > /dev/null; then # Evaluate the configuration. eval "`${SED} -n -e '/^# ### BEGIN LIBTOOL TAG CONFIG: '$z'$/,/^# ### END LIBTOOL TAG CONFIG: '$z'$/p' < $progpath`" CC_quoted= for arg in $CC; do # Double-quote args containing other shell metacharacters. case $arg in *[\[\~\#\^\&\*\(\)\{\}\|\;\<\>\?\'\ \ ]*|*]*|"") arg="\"$arg\"" ;; esac CC_quoted="$CC_quoted $arg" done # user sometimes does CC=-gcc so we need to match that to 'gcc' trimedcc=`echo ${CC} | $SED -e "s/${host}-//g"` # and sometimes libtool has CC=-gcc but user does CC=gcc extendcc=${host}-${CC} # and sometimes libtool has CC=-gcc but user has CC=-gcc # (Gentoo-specific hack because we always export $CHOST) mungedcc=${CHOST-${host}}-${trimedcc} case "$@ " in "cc "* | " cc "* | "${host}-cc "* | " ${host}-cc "*|\ "gcc "* | " gcc "* | "${host}-gcc "* | " ${host}-gcc "*) tagname=CC break ;; "$trimedcc "* | " $trimedcc "* | "`$echo $trimedcc` "* | " `$echo $trimedcc` "*|\ "$extendcc "* | " $extendcc "* | "`$echo $extendcc` "* | " `$echo $extendcc` "*|\ "$mungedcc "* | " $mungedcc "* | "`$echo $mungedcc` "* | " `$echo $mungedcc` "*|\ " $CC "* | "$CC "* | " `$echo $CC` "* | "`$echo $CC` "* | " $CC_quoted"* | "$CC_quoted "* | " `$echo $CC_quoted` "* | "`$echo $CC_quoted` "*) # The compiler in the base compile command matches # the one in the tagged configuration. # Assume this is the tagged configuration we want. tagname=$z break ;; esac fi done # If $tagname still isn't set, then no tagged configuration # was found and let the user know that the "--tag" command # line option must be used. if test -z "$tagname"; then $echo "$modename: unable to infer tagged configuration" $echo "$modename: specify a tag with \`--tag'" 1>&2 exit $EXIT_FAILURE # else # $echo "$modename: using $tagname tagged configuration" fi ;; esac fi } # func_extract_an_archive dir oldlib func_extract_an_archive () { f_ex_an_ar_dir="$1"; shift f_ex_an_ar_oldlib="$1" $show "(cd $f_ex_an_ar_dir && $AR x $f_ex_an_ar_oldlib)" $run eval "(cd \$f_ex_an_ar_dir && $AR x \$f_ex_an_ar_oldlib)" || exit $? if ($AR t "$f_ex_an_ar_oldlib" | sort | sort -uc >/dev/null 2>&1); then : else $echo "$modename: ERROR: object name conflicts: $f_ex_an_ar_dir/$f_ex_an_ar_oldlib" 1>&2 exit $EXIT_FAILURE fi } # func_extract_archives gentop oldlib ... func_extract_archives () { my_gentop="$1"; shift my_oldlibs=${1+"$@"} my_oldobjs="" my_xlib="" my_xabs="" my_xdir="" my_status="" $show "${rm}r $my_gentop" $run ${rm}r "$my_gentop" $show "$mkdir $my_gentop" $run $mkdir "$my_gentop" my_status=$? if test "$my_status" -ne 0 && test ! -d "$my_gentop"; then exit $my_status fi for my_xlib in $my_oldlibs; do # Extract the objects. case $my_xlib in [\\/]* | [A-Za-z]:[\\/]*) my_xabs="$my_xlib" ;; *) my_xabs=`pwd`"/$my_xlib" ;; esac my_xlib=`$echo "X$my_xlib" | $Xsed -e 's%^.*/%%'` my_xdir="$my_gentop/$my_xlib" $show "${rm}r $my_xdir" $run ${rm}r "$my_xdir" $show "$mkdir $my_xdir" $run $mkdir "$my_xdir" exit_status=$? if test "$exit_status" -ne 0 && test ! -d "$my_xdir"; then exit $exit_status fi case $host in *-darwin*) $show "Extracting $my_xabs" # Do not bother doing anything if just a dry run if test -z "$run"; then darwin_orig_dir=`pwd` cd $my_xdir || exit $? darwin_archive=$my_xabs darwin_curdir=`pwd` darwin_base_archive=`$echo "X$darwin_archive" | $Xsed -e 's%^.*/%%'` darwin_arches=`lipo -info "$darwin_archive" 2>/dev/null | $EGREP Architectures 2>/dev/null` if test -n "$darwin_arches"; then darwin_arches=`echo "$darwin_arches" | $SED -e 's/.*are://'` darwin_arch= $show "$darwin_base_archive has multiple architectures $darwin_arches" for darwin_arch in $darwin_arches ; do mkdir -p "unfat-$$/${darwin_base_archive}-${darwin_arch}" lipo -thin $darwin_arch -output "unfat-$$/${darwin_base_archive}-${darwin_arch}/${darwin_base_archive}" "${darwin_archive}" cd "unfat-$$/${darwin_base_archive}-${darwin_arch}" func_extract_an_archive "`pwd`" "${darwin_base_archive}" cd "$darwin_curdir" $rm "unfat-$$/${darwin_base_archive}-${darwin_arch}/${darwin_base_archive}" done # $darwin_arches ## Okay now we have a bunch of thin objects, gotta fatten them up :) darwin_filelist=`find unfat-$$ -type f -name \*.o -print -o -name \*.lo -print| xargs basename | sort -u | $NL2SP` darwin_file= darwin_files= for darwin_file in $darwin_filelist; do darwin_files=`find unfat-$$ -name $darwin_file -print | $NL2SP` lipo -create -output "$darwin_file" $darwin_files done # $darwin_filelist ${rm}r unfat-$$ cd "$darwin_orig_dir" else cd "$darwin_orig_dir" func_extract_an_archive "$my_xdir" "$my_xabs" fi # $darwin_arches fi # $run ;; *) func_extract_an_archive "$my_xdir" "$my_xabs" ;; esac my_oldobjs="$my_oldobjs "`find $my_xdir -name \*.$objext -print -o -name \*.lo -print | $NL2SP` done func_extract_archives_result="$my_oldobjs" } # End of Shell function definitions ##################################### # Darwin sucks eval std_shrext=\"$shrext_cmds\" disable_libs=no # Parse our command line options once, thoroughly. while test "$#" -gt 0 do arg="$1" shift case $arg in -*=*) optarg=`$echo "X$arg" | $Xsed -e 's/[-_a-zA-Z0-9]*=//'` ;; *) optarg= ;; esac # If the previous option needs an argument, assign it. if test -n "$prev"; then case $prev in execute_dlfiles) execute_dlfiles="$execute_dlfiles $arg" ;; tag) tagname="$arg" preserve_args="${preserve_args}=$arg" # Check whether tagname contains only valid characters case $tagname in *[!-_A-Za-z0-9,/]*) $echo "$progname: invalid tag name: $tagname" 1>&2 exit $EXIT_FAILURE ;; esac case $tagname in CC) # Don't test for the "default" C tag, as we know, it's there, but # not specially marked. ;; *) if grep "^# ### BEGIN LIBTOOL TAG CONFIG: $tagname$" < "$progpath" > /dev/null; then taglist="$taglist $tagname" # Evaluate the configuration. eval "`${SED} -n -e '/^# ### BEGIN LIBTOOL TAG CONFIG: '$tagname'$/,/^# ### END LIBTOOL TAG CONFIG: '$tagname'$/p' < $progpath`" else $echo "$progname: ignoring unknown tag $tagname" 1>&2 fi ;; esac ;; *) eval "$prev=\$arg" ;; esac prev= prevopt= continue fi # Have we seen a non-optional argument yet? case $arg in --help) show_help=yes ;; --version) $echo "$PROGRAM (GNU $PACKAGE) $VERSION$TIMESTAMP" $echo $echo "Copyright (C) 2005 Free Software Foundation, Inc." $echo "This is free software; see the source for copying conditions. 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esac ;; *) new_libs="$new_libs $deplib" ;; esac done compile_deplibs="$new_libs" compile_command="$compile_command $compile_deplibs" finalize_command="$finalize_command $finalize_deplibs" if test -n "$rpath$xrpath"; then # If the user specified any rpath flags, then add them. for libdir in $rpath $xrpath; do # This is the magic to use -rpath. case "$finalize_rpath " in *" $libdir "*) ;; *) finalize_rpath="$finalize_rpath $libdir" ;; esac done fi # Now hardcode the library paths rpath= hardcode_libdirs= for libdir in $compile_rpath $finalize_rpath; do if test -n "$hardcode_libdir_flag_spec"; then if test -n "$hardcode_libdir_separator"; then if test -z "$hardcode_libdirs"; then hardcode_libdirs="$libdir" else # Just accumulate the unique libdirs. case $hardcode_libdir_separator$hardcode_libdirs$hardcode_libdir_separator in *"$hardcode_libdir_separator$libdir$hardcode_libdir_separator"*) ;; *) hardcode_libdirs="$hardcode_libdirs$hardcode_libdir_separator$libdir" ;; esac fi else eval flag=\"$hardcode_libdir_flag_spec\" rpath="$rpath $flag" fi elif test -n "$runpath_var"; then case "$perm_rpath " in *" $libdir "*) ;; *) perm_rpath="$perm_rpath $libdir" ;; esac fi case $host in *-*-cygwin* | *-*-mingw* | *-*-pw32* | *-*-os2*) testbindir=`$echo "X$libdir" | $Xsed -e 's*/lib$*/bin*'` case :$dllsearchpath: in *":$libdir:"*) ;; *) dllsearchpath="$dllsearchpath:$libdir";; esac case :$dllsearchpath: in *":$testbindir:"*) ;; *) dllsearchpath="$dllsearchpath:$testbindir";; esac ;; esac done # Substitute the hardcoded libdirs into the rpath. if test -n "$hardcode_libdir_separator" && test -n "$hardcode_libdirs"; then libdir="$hardcode_libdirs" eval rpath=\" $hardcode_libdir_flag_spec\" fi compile_rpath="$rpath" rpath= hardcode_libdirs= for libdir in $finalize_rpath; do if test -n "$hardcode_libdir_flag_spec"; then if test -n "$hardcode_libdir_separator"; then if test -z "$hardcode_libdirs"; then hardcode_libdirs="$libdir" else # Just accumulate the unique libdirs. case $hardcode_libdir_separator$hardcode_libdirs$hardcode_libdir_separator in *"$hardcode_libdir_separator$libdir$hardcode_libdir_separator"*) ;; *) hardcode_libdirs="$hardcode_libdirs$hardcode_libdir_separator$libdir" ;; esac fi else eval flag=\"$hardcode_libdir_flag_spec\" rpath="$rpath $flag" fi elif test -n "$runpath_var"; then case "$finalize_perm_rpath " in *" $libdir "*) ;; *) finalize_perm_rpath="$finalize_perm_rpath $libdir" ;; esac fi done # Substitute the hardcoded libdirs into the rpath. if test -n "$hardcode_libdir_separator" && test -n "$hardcode_libdirs"; then libdir="$hardcode_libdirs" eval rpath=\" $hardcode_libdir_flag_spec\" fi finalize_rpath="$rpath" if test -n "$libobjs" && test "$build_old_libs" = yes; then # Transform all the library objects into standard objects. compile_command=`$echo "X$compile_command" | $SP2NL | $Xsed -e "$lo2o" | $NL2SP` finalize_command=`$echo "X$finalize_command" | $SP2NL | $Xsed -e "$lo2o" | $NL2SP` fi dlsyms= if test -n "$dlfiles$dlprefiles" || test "$dlself" != no; then if test -n "$NM" && test -n "$global_symbol_pipe"; then dlsyms="${outputname}S.c" else $echo "$modename: not configured to extract global symbols from dlpreopened files" 1>&2 fi fi if test -n "$dlsyms"; then case $dlsyms in "") ;; *.c) # Discover the nlist of each of the dlfiles. nlist="$output_objdir/${outputname}.nm" $show "$rm $nlist ${nlist}S ${nlist}T" $run $rm "$nlist" "${nlist}S" "${nlist}T" # Parse the name list into a source file. $show "creating $output_objdir/$dlsyms" test -z "$run" && $echo > "$output_objdir/$dlsyms" "\ /* $dlsyms - symbol resolution table for \`$outputname' dlsym emulation. */ /* Generated by $PROGRAM - GNU $PACKAGE $VERSION$TIMESTAMP */ #ifdef __cplusplus extern \"C\" { #endif /* Prevent the only kind of declaration conflicts we can make. */ #define lt_preloaded_symbols some_other_symbol /* External symbol declarations for the compiler. */\ " if test "$dlself" = yes; then $show "generating symbol list for \`$output'" test -z "$run" && $echo ': @PROGRAM@ ' > "$nlist" # Add our own program objects to the symbol list. progfiles=`$echo "X$objs$old_deplibs" | $SP2NL | $Xsed -e "$lo2o" | $NL2SP` for arg in $progfiles; do $show "extracting global C symbols from \`$arg'" $run eval "$NM $arg | $global_symbol_pipe >> '$nlist'" done if test -n "$exclude_expsyms"; then $run eval '$EGREP -v " ($exclude_expsyms)$" "$nlist" > "$nlist"T' $run eval '$mv "$nlist"T "$nlist"' fi if test -n "$export_symbols_regex"; then $run eval '$EGREP -e "$export_symbols_regex" "$nlist" > "$nlist"T' $run eval '$mv "$nlist"T "$nlist"' fi # Prepare the list of exported symbols if test -z "$export_symbols"; then export_symbols="$output_objdir/$outputname.exp" $run $rm $export_symbols $run eval "${SED} -n -e '/^: @PROGRAM@ $/d' -e 's/^.* \(.*\)$/\1/p' "'< "$nlist" > "$export_symbols"' case $host in *cygwin* | *mingw* ) $run eval "echo EXPORTS "'> "$output_objdir/$outputname.def"' $run eval 'cat "$export_symbols" >> "$output_objdir/$outputname.def"' ;; esac else $run eval "${SED} -e 's/\([].[*^$]\)/\\\\\1/g' -e 's/^/ /' -e 's/$/$/'"' < "$export_symbols" > "$output_objdir/$outputname.exp"' $run eval 'grep -f "$output_objdir/$outputname.exp" < "$nlist" > "$nlist"T' $run eval 'mv "$nlist"T "$nlist"' case $host in *cygwin* | *mingw* ) $run eval "echo EXPORTS "'> "$output_objdir/$outputname.def"' $run eval 'cat "$nlist" >> "$output_objdir/$outputname.def"' ;; esac fi fi for arg in $dlprefiles; do $show "extracting global C symbols from \`$arg'" name=`$echo "$arg" | ${SED} -e 's%^.*/%%'` $run eval '$echo ": $name " >> "$nlist"' $run eval "$NM $arg | $global_symbol_pipe >> '$nlist'" done if test -z "$run"; then # Make sure we have at least an empty file. test -f "$nlist" || : > "$nlist" if test -n "$exclude_expsyms"; then $EGREP -v " ($exclude_expsyms)$" "$nlist" > "$nlist"T $mv "$nlist"T "$nlist" fi # Try sorting and uniquifying the output. if grep -v "^: " < "$nlist" | if sort -k 3 /dev/null 2>&1; then sort -k 3 else sort +2 fi | uniq > "$nlist"S; then : else grep -v "^: " < "$nlist" > "$nlist"S fi if test -f "$nlist"S; then eval "$global_symbol_to_cdecl"' < "$nlist"S >> "$output_objdir/$dlsyms"' else $echo '/* NONE */' >> "$output_objdir/$dlsyms" fi $echo >> "$output_objdir/$dlsyms" "\ #undef lt_preloaded_symbols #if defined (__STDC__) && __STDC__ # define lt_ptr void * #else # define lt_ptr char * # define const #endif /* The mapping between symbol names and symbols. */ " case $host in *cygwin* | *mingw* ) $echo >> "$output_objdir/$dlsyms" "\ /* DATA imports from DLLs on WIN32 can't be const, because runtime relocations are performed -- see ld's documentation on pseudo-relocs */ struct { " ;; * ) $echo >> "$output_objdir/$dlsyms" "\ const struct { " ;; esac $echo >> "$output_objdir/$dlsyms" "\ const char *name; lt_ptr address; } lt_preloaded_symbols[] = {\ " eval "$global_symbol_to_c_name_address" < "$nlist" >> "$output_objdir/$dlsyms" $echo >> "$output_objdir/$dlsyms" "\ {0, (lt_ptr) 0} }; /* This works around a problem in FreeBSD linker */ #ifdef FREEBSD_WORKAROUND static const void *lt_preloaded_setup() { return lt_preloaded_symbols; } #endif #ifdef __cplusplus } #endif\ " fi pic_flag_for_symtable= case $host in # compiling the symbol table file with pic_flag works around # a FreeBSD bug that causes programs to crash when -lm is # linked before any other PIC object. But we must not use # pic_flag when linking with -static. 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strcpy ((char *) xmalloc (strlen (string) + 1), string) : NULL ; } const char * base_name (const char *name) { const char *base; #if defined (HAVE_DOS_BASED_FILE_SYSTEM) /* Skip over the disk name in MSDOS pathnames. */ if (isalpha ((unsigned char)name[0]) && name[1] == ':') name += 2; #endif for (base = name; *name; name++) if (IS_DIR_SEPARATOR (*name)) base = name + 1; return base; } int check_executable(const char * path) { struct stat st; DEBUG("(check_executable) : %s\n", path ? 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(*wrapper ? wrapper : "EMPTY!") : "NULL!"); if ((wrapper == NULL) || (*wrapper == '\0')) return NULL; /* Absolute path? */ #if defined (HAVE_DOS_BASED_FILE_SYSTEM) if (isalpha ((unsigned char)wrapper[0]) && wrapper[1] == ':') { concat_name = xstrdup (wrapper); if (check_executable(concat_name)) return concat_name; XFREE(concat_name); } else { #endif if (IS_DIR_SEPARATOR (wrapper[0])) { concat_name = xstrdup (wrapper); if (check_executable(concat_name)) return concat_name; XFREE(concat_name); } #if defined (HAVE_DOS_BASED_FILE_SYSTEM) } #endif for (p = wrapper; *p; p++) if (*p == '/') { has_slash = 1; break; } if (!has_slash) { /* no slashes; search PATH */ const char* path = getenv ("PATH"); if (path != NULL) { for (p = path; *p; p = p_next) { const char* q; size_t p_len; for (q = p; *q; q++) if (IS_PATH_SEPARATOR(*q)) break; p_len = q - p; p_next = (*q == '\0' ? q : q + 1); if (p_len == 0) { /* empty path: current directory */ if (getcwd (tmp, LT_PATHMAX) == NULL) lt_fatal ("getcwd failed"); tmp_len = strlen(tmp); concat_name = XMALLOC(char, tmp_len + 1 + strlen(wrapper) + 1); memcpy (concat_name, tmp, tmp_len); concat_name[tmp_len] = '/'; strcpy (concat_name + tmp_len + 1, wrapper); } else { concat_name = XMALLOC(char, p_len + 1 + strlen(wrapper) + 1); memcpy (concat_name, p, p_len); concat_name[p_len] = '/'; strcpy (concat_name + p_len + 1, wrapper); } if (check_executable(concat_name)) return concat_name; XFREE(concat_name); } } /* not found in PATH; assume curdir */ } /* Relative path | not found in path: prepend cwd */ if (getcwd (tmp, LT_PATHMAX) == NULL) lt_fatal ("getcwd failed"); tmp_len = strlen(tmp); concat_name = XMALLOC(char, tmp_len + 1 + strlen(wrapper) + 1); memcpy (concat_name, tmp, tmp_len); concat_name[tmp_len] = '/'; strcpy (concat_name + tmp_len + 1, wrapper); if (check_executable(concat_name)) return concat_name; XFREE(concat_name); return NULL; } char * strendzap(char *str, const char *pat) { size_t len, patlen; assert(str != NULL); assert(pat != NULL); len = strlen(str); patlen = strlen(pat); if (patlen <= len) { str += len - patlen; if (strcmp(str, pat) == 0) *str = '\0'; } return str; } static void lt_error_core (int exit_status, const char * mode, const char * message, va_list ap) { fprintf (stderr, "%s: %s: ", program_name, mode); vfprintf (stderr, message, ap); fprintf (stderr, ".\n"); if (exit_status >= 0) exit (exit_status); } void lt_fatal (const char *message, ...) { va_list ap; va_start (ap, message); lt_error_core (EXIT_FAILURE, "FATAL", message, ap); va_end (ap); } EOF # we should really use a build-platform specific compiler # here, but OTOH, the wrappers (shell script and this C one) # are only useful if you want to execute the "real" binary. # Since the "real" binary is built for $host, then this # wrapper might as well be built for $host, too. $run $LTCC $LTCFLAGS -s -o $cwrapper $cwrappersource ;; esac $rm $output trap "$rm $output; exit $EXIT_FAILURE" 1 2 15 $echo > $output "\ #! $SHELL # $output - temporary wrapper script for $objdir/$outputname # Generated by $PROGRAM - GNU $PACKAGE $VERSION$TIMESTAMP # # The $output program cannot be directly executed until all the libtool # libraries that it depends on are installed. # # This wrapper script should never be moved out of the build directory. # If it is, it will not operate correctly. # Sed substitution that helps us do robust quoting. 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If FILE is a libtool library, all the files associated with it are deleted. Otherwise, only FILE itself is deleted using RM." ;; *) $echo "$modename: invalid operation mode \`$mode'" 1>&2 $echo "$help" 1>&2 exit $EXIT_FAILURE ;; esac $echo $echo "Try \`$modename --help' for more information about other modes." exit $? # The TAGs below are defined such that we never get into a situation # in which we disable both kinds of libraries. Given conflicting # choices, we go for a static library, that is the most portable, # since we can't tell whether shared libraries were disabled because # the user asked for that or because the platform doesn't support # them. This is particularly important on AIX, because we don't # support having both static and shared libraries enabled at the same # time on that platform, so we default to a shared-only configuration. # If a disable-shared tag is given, we'll fallback to a static-only # configuration. But we'll never go from static-only to shared-only. # ### BEGIN LIBTOOL TAG CONFIG: disable-shared disable_libs=shared # ### END LIBTOOL TAG CONFIG: disable-shared # ### BEGIN LIBTOOL TAG CONFIG: disable-static disable_libs=static # ### END LIBTOOL TAG CONFIG: disable-static # Local Variables: # mode:shell-script # sh-indentation:2 # End: mpqc-2.3.1/bin/mkf77sym.pl.in0000644001335200001440000000173710303626441015237 0ustar cljanssusers# eval 'exec perl $0 $*' if 0; $method = '@F77_SYMBOLS@'; $in = shift; if ($in eq "-method") { $method = shift; $symbol = f77symbol($method, shift); print "$symbol\n"; } else { $out = shift; open(IN,"<$in"); open(OUT,">$out"); while() { if (/\# *define F77_([A-Z]+[A-Z0-9]+)/) { $f77name = $1; $cname = f77symbol($method, $f77name); printf OUT "#define F77_%s %s\n", $f77name, $cname; } else { printf OUT "%s", $_; } } } sub f77symbol { my $method = shift; my $f77name = shift; my $cname; if ($method eq "symbol_") { $cname = lc($f77name); $cname = "${cname}_"; } elsif ($method eq "symbol") { $cname = lc($f77name); } elsif ($method eq "SYMBOL") { $cname = uc($f77name); } elsif ($method eq "SYMBOL_") { $cname = uc($f77name); $cname = "${cname}_"; } return $cname; } mpqc-2.3.1/bin/objectdir.pl0000644001335200001440000000741207620367170015120 0ustar cljanssusers# Emacs should use -*- Perl -*- mode. while ($arg = shift) { if ($arg eq "-x") { $excluded[$#excluded+1] = shift; } else { $srcdir = $arg; } } ($mydev,$myino,$mymode,$mynlink,$myuid,$mygid,$myrdev,$mysize, $myatime,$mymtime,$myctime,$myblksize,$myblocks) = stat("."); if (substr($srcdir,0,1) eq "/") { $topdir = ""; } else { $topdir = "."; } $stubhead = "# Generated by objectdir.pl -- edit at own risk.\n"; if (-d "$srcdir/lib") { local($dev,$ino,$mode,$nlink,$uid,$gid,$rdev,$size, $atime,$mtime,$ctime,$blksize,$blocks) = stat("$srcdir/lib"); mkdir ("lib", $mode); } else { die "couldn't find source distribution"; } if (-d "$srcdir/src") { local($dev,$ino,$mode,$nlink,$uid,$gid,$rdev,$size, $atime,$mtime,$ctime,$blksize,$blocks) = stat("$srcdir/src"); mkdir ("src", $mode); } else { die "couldn't find source distribution"; } if (-d "$srcdir/src/lib") { local($dev,$ino,$mode,$nlink,$uid,$gid,$rdev,$size, $atime,$mtime,$ctime,$blksize,$blocks) = stat("$srcdir/src/lib"); mkdir ("src/lib", $mode); } else { die "couldn't find source distribution"; } open(MAKEDIRLIST,">lib/Makedirlist"); open(INCDIRLIST,">src/lib/scdirlist.h"); &dodir("$srcdir",".",$topdir); close(MAKEDIRLIST); close(INCDIRLIST); exit; sub dodir { local($dir,$objdir,$topdir) = @_; local($file); local(@files); #print "In directory $dir\n"; opendir(DIR, $dir) || (warn "Can't open $dir: $!\n", return); @files = readdir(DIR); closedir(DIR); foreach $file (@files) { if ($file eq "." || $file eq ".." || $file eq "CVS") { next; } local($dev,$ino,$mode,$nlink,$uid,$gid,$rdev,$size, $atime,$mtime,$ctime,$blksize,$blocks) = stat("$dir/$file"); if ($dev == $mydev && $ino == $myino) { next; } if (-d "$dir/$file") { mkdir ("$objdir/$file", $mode); local($nexttop); if ($topdir eq ".") { $nexttop = "../"; } elsif ($topdir eq "" ) { $nexttop = ""; } else { $nexttop = "$topdir../"; } &dodir("$dir/$file", "$objdir/$file", $nexttop); } elsif ("$file" eq "Makefile" && isobjectdirmake("$dir/$file")) { #print "Found $dir/Makefile\n"; local($nextdir); &domake("$topdir$dir", "$objdir/$file"); &doconfigfiles("$objdir"); } } } sub isobjectdirmake { local($file) = shift; open(MAKEFILE,"<$file"); while () { if (/SRCDIR/) { return 1; } } return 0; } sub doconfigfiles { local($dir) = @_; $dir =~ s/\.//g; $dir =~ s/\//_/g; $dir = uc($dir); $dir =~ s/^_//; if ($dir ne "" && ! &excluded($dir)) { printf MAKEDIRLIST "HAVE_SC_%s=yes\n", $dir; printf INCDIRLIST "#define HAVE_SC_%s 1\n", $dir; } } sub domake { local($topdir, $stubmake) = @_; if (-f $stubmake) { open(STUBMAKE,"<$stubmake"); local($line) = scalar(); close(STUBMAKE); if ($line eq $stubhead) { print "Overwriting " } else { print "Skipping $stubmake\n"; return; } } else { print "Writing "; } print "$stubmake\n"; open(STUBMAKE,">$stubmake"); print STUBMAKE "$stubhead"; print STUBMAKE "SRCDIR = $topdir\n"; print STUBMAKE "VPATH = \$(SRCDIR)\n"; print STUBMAKE "include \$(SRCDIR)/Makefile\n"; close(STUBMAKE); } sub excluded { my $dir = shift; my $i; foreach $i (0..($#excluded)) { if ($dir eq $excluded[$i]) { return 1; } } return 0; } mpqc-2.3.1/bin/parsenwbas.pl0000755001335200001440000002026410044013732015305 0ustar cljanssusers#!/usr/bin/perl $basisname = $ARGV[0]; $basisname =~ s/.nw$//; $name{"H"}="hydrogen"; $name{"He"}="helium"; $name{"Li"}="lithium"; $name{"Be"}="beryllium"; $name{"B"}="boron"; $name{"C"}="carbon"; $name{"N"}="nitrogen"; $name{"O"}="oxygen"; $name{"F"}="fluorine"; $name{"Ne"}="neon"; $name{"Na"}="sodium"; $name{"Mg"}="magnesium"; $name{"Al"}="aluminum"; $name{"Si"}="silicon"; $name{"P"}="phosphorus"; $name{"S"}="sulfur"; $name{"Cl"}="chlorine"; $name{"Ar"}="argon"; $name{"K"}="potassium"; $name{"Ca"}="calcium"; $name{"Sc"}="scandium"; $name{"Ti"}="titanium"; $name{"V"}="vanadium"; $name{"Cr"}="chromium"; $name{"Mn"}="manganese"; $name{"Fe"}="iron"; $name{"Co"}="cobalt"; $name{"Ni"}="nickel"; $name{"Cu"}="copper"; $name{"Zn"}="zinc"; $name{"Ga"}="gallium"; $name{"Ge"}="germanium"; $name{"As"}="arsenic"; $name{"Se"}="selenium"; $name{"Br"}="bromine"; $name{"Kr"}="krypton"; $name{"Rb"}="rubidium"; $name{"Sr"}="strontium"; $name{"Y"}="yttrium"; $name{"Zr"}="zirconium"; $name{"Nb"}="niobium"; $name{"Mo"}="molybdenum"; $name{"Tc"}="technetium"; $name{"Ru"}="ruthenium"; $name{"Rh"}="rhodium"; $name{"Pd"}="palladium"; $name{"Ag"}="silver"; $name{"Cd"}="cadminium"; $name{"In"}="indium"; $name{"Sn"}="tin"; $name{"Sb"}="antimony"; $name{"Te"}="tellurium"; $name{"I"}="iodine"; $name{"Xe"}="xenon"; $name{"Cs"}="cesium"; $name{"Ba"}="barium"; $name{"La"}="lanthanium"; $name{"Ce"}="cerium"; $name{"Pr"}="praseodymium"; $name{"Nd"}="neodymium"; $name{"Pm"}="promethium"; $name{"Sm"}="samarium"; $name{"Eu"}="europium"; $name{"Gd"}="gadolinium"; $name{"Tb"}="terbium"; $name{"Dy"}="dysprosium"; $name{"Ho"}="holmium"; $name{"Er"}="erbium"; $name{"Tm"}="thulium"; $name{"Yb"}="ytterbium"; $name{"Lu"}="lutetium"; $name{"Hf"}="hafnium"; $name{"Ta"}="tantalum"; $name{"W"}="tungsten"; $name{"Re"}="rhenium"; $name{"Os"}="osmium"; $name{"Ir"}="iridium"; $name{"Pt"}="platinum"; $name{"Au"}="gold"; $name{"Hg"}="mercury"; $name{"Tl"}="thallium"; $name{"Pb"}="lead"; $name{"Bi"}="bismuth"; $name{"Po"}="polonium"; $name{"At"}="astatine"; $name{"Rn"}="radon"; $name{"Fr"}="francium"; $name{"Ra"}="radium"; $name{"Ac"}="actinium"; $name{"Th"}="thorium"; $name{"Pa"}="protactinium"; $name{"U"}="uranium"; $name{"Np"}="neptunium"; $name{"Pu"}="plutonium"; $name{"Am"}="americium"; $name{"Cm"}="curium"; $name{"Bk"}="berkelium"; $name{"Cf"}="californium"; $name{"Es"}="einsteinum"; $name{"Fm"}="fermium"; $name{"Md"}="mendelevium"; $name{"No"}="nobelium"; $name{"Lr"}="lawrencium"; $atom = none; $retrieve = 0; $pure = 0; $pured = 0; # if $pure or $pured d's are pure $puref = 1; # if $pure or $puref f's are pure; by default all f's are pure # make sure puream is 1 for correlation consistent and ano basis sets # and 6-311g and sto-ng if ($basisname =~ /cc-p/ || $basisname =~ /ANO/ || $basisname =~ /^6-311G/ || $basisname =~ /^6-311\+/ || $basisname =~ /^STO-[1-9]G/ ) { $pure = 1; } $basisname =~ tr/A-Z/a-z/; $basisname =~ tr/+/P/; $basisname =~ tr/\*/S/; $basisname =~ tr/\(/L/; $basisname =~ tr/\)/R/; $basisname =~ tr/,/_/; $basisname =~ tr/ /_/; printf "Reading NWChem basis from %s.nw\n", $basisname; printf "Writing MPQC basis to %s.kv\n", $basisname; open(NWCHEMBASIS, "<$basisname.nw"); open(MPQCBASIS, ">$basisname.kv"); #open(MPQCBASIS, "|cat"); $firstatom=1; $savedcomments=""; while () { # print; # next; GOTLINE: #printf "-----> %s\n", $_; if (/^ *(BASIS.* +[^ ]* +)([A-Z]*)/) { $retrieve = 1; $spherical_option = $2; $basis = $1; $line = "$1$2"; $basis =~ s/^[^\"]*\"//; #" $basis =~ s/\"[^\"]*$//; #" printf "Basis = %s\n", $basis; if ($spherical_option eq "SPHERICAL") { $pure = 1; } #printf "%s\n", $line; printf MPQCBASIS "%%%s\n", $line; } elsif (/^ *END/) { $retrieve = 0; } elsif (/^ *\#(.*)/) { my $comment = $1; $comment =~ s/ *$//; $savedcomments = sprintf("%s%%%s\n", $savedcomments, $comment); } elsif ($retrieve == 1) { /^(.*)/; $_ = $1; #printf "%s\n", $_; if (/^ *([A-Z][a-z]*) +([A-Za-z]+)/) { if (!($1 eq $atom)) { if ($atom eq none) { $atom = $1; my $am = $2; print "first shell: atom = $atom am = $am\n"; &start_atom; &start_shell($am); } else { &finish_shell; &finish_atom; $atom = $1; my $am = $2; print "new atom: atom = $atom am = $am\n"; &start_atom; &start_shell($am); } } else { &finish_shell; my $am = $2; print "new shell on old atom: atom = $atom am = $am\n"; &start_shell($am); } goto GOTLINE; } else { $exp_coef_lines[$#exp_coef_lines+1] = $1; } } } if (!($atom eq none)) { &finish_shell; &finish_atom; } printf MPQCBASIS "%s", $savedcomments; $savedcomments = ""; printf MPQCBASIS ")\n"; close(MPQCBASIS); close(NWCHEMBASIS); sub start_atom { if ($firstatom) { print MPQCBASIS "basis:(\n"; $firstatom=0; } printf MPQCBASIS "%s", $savedcomments; $savedcomments = ""; printf MPQCBASIS " %s: \"%s\": [\n", $name{$atom}, $basis; } sub finish_atom { printf MPQCBASIS " ]\n"; } sub start_shell { my $am = shift; printf MPQCBASIS "%s", $savedcomments; $savedcomments = ""; while () { last; } @coefandexp = split; $ncoef = $#coefandexp; my $amlower = $am; $amlower =~ tr/A-Z/a-z/; printf MPQCBASIS " (type:"; if ($amlower eq "sp") { printf MPQCBASIS " [am = p am = s]\n"; } else { printf MPQCBASIS " [", $amlower; $icoef = 0; while ($icoef < $ncoef) { if ($icoef != 0) { printf MPQCBASIS " "; } if ((($amlower eq "d") && $pured) || (($amlower eq "f") && $puref)) { printf MPQCBASIS "(am = %s puream = 1)", $amlower; } elsif ($amlower eq "s" || $amlower eq "p" || !$pure) { printf MPQCBASIS "am = %s", $amlower; } else { printf MPQCBASIS "(am = %s puream = 1)", $amlower; } $icoef++; } printf MPQCBASIS "]\n", $amlower; } printf MPQCBASIS " {exp"; if ($amlower eq "sp") { printf MPQCBASIS " coef:1 coef:0"; } else { $icoef = 0; while ($icoef < $ncoef) { printf MPQCBASIS " coef:%d", $icoef; $icoef++; } } printf MPQCBASIS "} = {\n"; } # This does the formatting of the exponent/coefficient lines in a way to # make the lines the same as the original format, if possible. This has # the advantage making easier to examine diffs of the basis sets to check # for problems. sub print_lines_1 { my $i; foreach $i (0..$#exp_coef_lines) { $exp_coef_lines[$i] =~ s/^ +//; $exp_coef_lines[$i] =~ s/ +$//; } my $remove_last_digit_from_exponent = 1; foreach $i (0..$#exp_coef_lines) { my $line = $exp_coef_lines[$i]; @fields = split(/ +/,$line); my $exponent = $fields[0]; if (!($exponent =~ /0$/)) { $remove_last_digit_from_exponent = 0; } if (&nright($exponent) == 8) { $remove_last_digit_from_exponent = 0; } } foreach $i (0..$#exp_coef_lines) { my $line = $exp_coef_lines[$i]; @fields = split(/ +/,$line); my $exponent = $fields[0]; if ($remove_last_digit_from_exponent == 1) { $exponent =~ s/0$//; } printf MPQCBASIS " %s%s", &space(5,$exponent), $exponent; foreach $i (1..$#fields) { my $coef = $fields[$i]; if (!($coef =~ /^-/)) { $coef = " $coef"; } printf MPQCBASIS " %s%s", &space(5,$coef), $coef; } print MPQCBASIS "\n"; } } # This is a very simple printout of the lines. sub print_lines_2 { my $i; foreach $i (0..$#exp_coef_lines) { printf MPQCBASIS "%s\n", $exp_coef_lines[$i]; } } sub finish_shell { &print_lines_2(); $#exp_coef_lines = -1; printf MPQCBASIS " })\n"; } sub space { my $n = shift; my $f = shift; my $left_digits = $f; $left_digits =~ s/\..*//; my $nleft = length($left_digits); my $nspace = $n - $nleft; my $i; my $res = ""; foreach $i (0..$nspace-1) { $res = " $res"; } return $res; } sub nright { my $f = shift; my $right_digits = $f; $right_digits =~ s/.*\.//; return length($right_digits); } mpqc-2.3.1/bin/rmdotdot0000755001335200001440000000040607357700247014377 0ustar cljanssusers# eval 'exec perl $0 $*' if 0; $path = shift; $newpath = rmdd($path); while ($path ne $newpath) { $path = $newpath; $newpath = rmdd($path); } print $newpath; sub rmdd { my $path = shift; $path =~ s/\/[^\/.]*\/\.\.//; return $path; } mpqc-2.3.1/bin/runc++0000755001335200001440000000053307333615130013627 0ustar cljanssusers#!/bin/csh -f set cmdline = ($*) set newcmdline = () foreach i ($cmdline) if ("$i:e" == cc) then set newname = `basename $i:r`.c++ set newcmdline = ($newcmdline $newname) #cp $i $newname #chmod 444 $newname /bin/rm -f $newname ln -s $i $newname else set newcmdline = ($newcmdline $i) endif end $newcmdline mpqc-2.3.1/bin/sc-config.dox0000644001335200001440000000547010161342716015175 0ustar cljanssusers /** \page sc-config The sc-config program is used to obtain information about MPQC's compile time environment. \if man

Synopsis

sc-config {--prefix, --exec-prefix, --version, --so-version, --scdatadir, --buildid, --cppflags, --cflags, --cxxflags, --cc, --f77flags, --f77, f--cxx, --libdir, --libs, --libtool, --ltlink, --ltlinklibopts, --ltlinkbinopts, --ltcomp, --ltinst}
\endif

Description

The sc-config program is used to obtain information about MPQC's compile time environment. It can be used to initialize variables in a makefile that will be used to compile programs that depend on MPQC. For example, the following makefile could be used to compile a program myprog, which depends on the MPQC libraries. 
SCCONFIG = /usr/local/mpqc/current/bin/sc-config
CXX := \$(shell \$(SCCONFIG) --cxx)
CXXFLAGS := \$(shell \$(SCCONFIG) --cxxflags)
CPPFLAGS := \$(shell \$(SCCONFIG) --cppflags)
LIBS := \$(shell \$(SCCONFIG) --libs)

myprog: myprog.o
	\$(CXX) \$(CXXFLAGS) -o \$@ \$^ \$(LIBS)

Running sc-config

sc-config takes the following command line options:
--prefix
Print the installation prefix.
--exec-prefix
Print the executable installation prefix.
--version
Print the version number.
--so-version
Print the shared object version.
--scdatadir
Print the data installation directory.
--buildid
Print the build identifier.
--cppflags
Print the C preprocessor flags.
--cflags
Print the C flags.
--cxxflags
Print the C++ flags.
--cc
Print the C flags.
--f77flags
Print the FORTRAN 77 flags.
--f77
Print the FORTRAN 77 compiler.
--cxx
Print the C++ compiler.
--libdir
Print the library directories.
--libs
Print the libraries.
--libtool
Print the libtool executable.
--ltlink
Print the libtool link command.
--ltlinklibopts
Print the libtool library link options.
--ltlinkbinopts
Print the libtool binary link options.
--ltcomp
Print the libtool compile command.
--ltinst
Print the libtool install command.

License

sc-config is open-source software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version.

Warranty

sc-config is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. */ mpqc-2.3.1/bin/sc-config.in0000755001335200001440000000557210205225602015010 0ustar cljanssusers#!/bin/sh prefix=@prefix@ exec_prefix=@exec_prefix@ libdir=@sclibdir@ includedir=@scincludedir@ LIBSUF=@LIBSUF@ exec_prefix_set=no libs="@LIBDIRS@ @LIBS@ @FLIBS@" all_sclibs="@SCLIBS@" cppdefines="@DEFS@ @EXTRADEFINES@" cxxflags="@CXXFLAGS@" cppflags="@CPPFLAGS@" cflags="@CFLAGS@" f77flags="@FFLAGS@" cxx="@CXX@" cc="@CC@" f77="@F77@" version="@SC_VERSION@" soversion="@SC_SO_VERSION@" buildid="@BUILDID@" scdatadir=@scdatadir@ enableshared=@ENABLESHARED@ # set up libtool related variables if [ X$enableshared = Xyes ]; then libtool=@exec_prefix@/bin/sc-libtool ltlink="$libtool --mode=link" if [ -n "$buildid" ]; then ltlinklibopts="-rpath $libdir -release $buildid -version-info $soversion" else ltlinklibopts="-rpath $libdir -version-info $soversion" fi ltlinkbinopts= ltcomp="$libtool --mode=compile" ltinst="$libtool --mode=install" else libtool= ltlink= ltlinklibopts= ltlinkbinopts= ltcomp= ltinst= fi sclibs="" for i in $all_sclibs; do if [ -f $libdir/$i ]; then li=`echo $i | sed "s/^lib\([a-zA-Z0-9]*\).$LIBSUF/-l\1/g"` sclibs="$sclibs $li" fi done usage="\ Usage: sc-config [--prefix[=DIR]] [--exec-prefix[=DIR]] [--version] [--buildid] [--so-version] [--datadir] [--libs] [--libdir] [--cppflags] [--cc] [--cflags] [--cxx] [--cxxflags] [--f77] [--f77flags] [--libtool] [--ltlink] [--ltlinklibopts] [--ltlinkbinopts] [--ltcomp] [--ltinst]" if test $# -eq 0; then echo "${usage}" 1>&2 exit 1 fi if test ${includedir} != /usr/include ; then includes=-I${includedir} fi while test $# -gt 0; do case "$1" in -*=*) optarg=`echo "$1" | sed 's/[-_a-zA-Z0-9]*=//'` ;; *) optarg= ;; esac case $1 in --prefix=*) prefix=$optarg if test $exec_prefix_set = no ; then exec_prefix=$optarg fi ;; --prefix) echo $prefix ;; --exec-prefix=*) exec_prefix=$optarg exec_prefix_set=yes ;; --exec-prefix) echo $exec_prefix ;; --version) echo $version ;; --so-version) echo $soversion | sed s/:/./g ;; --scdatadir) echo $scdatadir ;; --buildid) echo $buildid ;; --cppflags) echo $includes $cppflags ;; --cflags) echo $cflags ;; --cxxflags) echo $cxxflags ;; --cc) echo $cc ;; --f77flags) echo $f77flags ;; --f77) echo $f77 ;; --cxx) echo $cxx ;; --libdir) echo $libdir ;; --libs) echo -L${libdir} $sclibs $libs ;; --libtool) echo $libtool ;; --ltlink) echo $ltlink ;; --ltlinklibopts) echo $ltlinklibopts ;; --ltlinkbinopts) echo $ltlinkbinopts ;; --ltcomp) echo $ltcomp ;; --ltinst) echo $ltinst ;; *) echo "${usage}" 1>&2 exit 1 ;; esac shift done mpqc-2.3.1/bin/sc-libtool.dox0000644001335200001440000000435210307217367015377 0ustar cljanssusers /** \page sc-libtool The sc-libtool program is used to link and build MPQC executables and libraries. \if man

Synopsis

sc-libtool [--config] [--debug] [{-n,--dry-run}] [--features]
[--finish] [--help] [--mode={clean,compile,finish,install,link,uninstall}]
[{--quiet,--silent}] [--tag=TAG] [--version] MODE-ARGS
\endif

Description

The sc-libtool command provides generalized library-building support services. sc-libtool accepts the following options:
--config
Show all configuration variables.
--debug
Enable verbose shell tracing.
-n, --dry-run
Display commands without modifying any files.
--features
Display basic configuration information and exit.
--finish
Same as --mode=finish.
--help
Display help message and exit
--mode=MODE
Use operation mode MODE (default=inferred from MODE-ARGS).
--quiet
Same as --silent.
--silent
Don't print informational messages.
--tag=TAG
Use configuration variables from tag TAG.
--version
Print version information.
MODE must be one of the following:
clean
Remove files from the build directory.
compile
Compile a source file into a libtool object.
execute
Automatically set library path, then run a program.
finish
Complete the installation of libtool libraries.
install
Install libraries or executables.
link
Create a library or an executable.
uninstall
Remove libraries from an installed directory.

License

sc-libtool is open-source software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version.

Warranty

sc-libtool is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. */ mpqc-2.3.1/bin/sc-mkf77sym.dox0000644001335200001440000000247710161342716015420 0ustar cljanssusers /** \page sc-mkf77sym The sc-mkf77sym program is used to generate symbols for linking FORTRAN subroutines into MPQC.

Synopsis

sc-mkf77sym input output

Description

sc-mkf77sym requires two arguments: the name of the input file and the name of the output file. The input file contains C preprocessor definitions of the form '#define F77_FUNC' where FUNC is the name of a FORTRAN 77 function. The output file assigns these definitions to the C symbol that will link with the FORTRAN 77 function. For example, if FORTRAN symbols are formed from the routine name by converting to lowercase and have appending an underscore, then the following input file: \code #define F77_DGEMM \endcode will result in the following ouput file: \code #define F77_DGEMM dgemm_ \endcode

License

sc-mkf77sym is open-source software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version.

Warranty

sc-mkf77sym is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. */ mpqc-2.3.1/doc/0000755001335200001440000000000010410320727012573 5ustar cljanssusersmpqc-2.3.1/doc/devsamp/0000755001335200001440000000000010410320727014232 5ustar cljanssusersmpqc-2.3.1/doc/devsamp/Makefile0000644001335200001440000000076310044013732015676 0ustar cljanssusers# Change this to the path to your installed sc-config script. SCCONFIG = /usr/local/mpqc/current/bin/sc-config CXX := $(shell $(SCCONFIG) --cxx) CXXFLAGS := $(shell $(SCCONFIG) --cxxflags) CPPFLAGS := $(shell $(SCCONFIG) --cppflags) LIBS := $(shell $(SCCONFIG) --libs) LIBDIR := $(shell $(SCCONFIG) --libdir) LTLINK := $(shell $(SCCONFIG) --ltlink) LTLINKBINOPTS := $(shell $(SCCONFIG) --ltlinkbinopts) mp2: mp2.o $(LTLINK) $(CXX) $(CXXFLAGS) -o $@ $^ -L$(LIBDIR) -lmpqc $(LIBS) $(LTLINKBINOPTS) mpqc-2.3.1/doc/devsamp/mp2.cc0000644001335200001440000001232410220442130015231 0ustar cljanssusers #include #include #include #include #include using namespace std; using namespace sc; class MP2: public Wavefunction { Ref ref_mp2_wfn_; double compute_mp2_energy(); public: MP2(const Ref &); MP2(StateIn &); void save_data_state(StateOut &); void compute(void); void obsolete(void); int nelectron(void); RefSymmSCMatrix density(void); int spin_polarized(void); int value_implemented(void) const; }; static ClassDesc MP2_cd(typeid(MP2), "MP2", 1, "public Wavefunction", 0, create, create); MP2::MP2(const Ref &keyval):Wavefunction(keyval) { ref_mp2_wfn_ << keyval->describedclassvalue("reference"); if(ref_mp2_wfn_.null()) { throw InputError("require a OneBodyWavefunction object", __FILE__, __LINE__, "reference", 0, class_desc()); } } MP2::MP2(StateIn &statein):Wavefunction(statein) { ref_mp2_wfn_ << SavableState::restore_state(statein); } void MP2::save_data_state(StateOut &stateout) { Wavefunction::save_data_state(stateout); SavableState::save_state(ref_mp2_wfn_.pointer(),stateout); } void MP2::compute(void) { if(gradient_needed()) { throw FeatureNotImplemented("no gradients yet", __FILE__, __LINE__, class_desc()); } double extra_hf_acc = 10.; ref_mp2_wfn_->set_desired_value_accuracy(desired_value_accuracy() / extra_hf_acc); double refenergy = ref_mp2_wfn_->energy(); double mp2energy = compute_mp2_energy(); ExEnv::out0() << indent << "MP2 Energy = " << mp2energy << endl; set_value(refenergy + mp2energy); set_actual_value_accuracy(ref_mp2_wfn_->actual_value_accuracy() * extra_hf_acc); } void MP2::obsolete(void) { Wavefunction::obsolete(); ref_mp2_wfn_->obsolete(); } int MP2::nelectron(void) { return ref_mp2_wfn_->nelectron(); } RefSymmSCMatrix MP2::density(void) { throw FeatureNotImplemented("no density yet", __FILE__, __LINE__, class_desc()); return 0; } int MP2::spin_polarized(void) { return 0; } int MP2::value_implemented(void) const { return 1; } double MP2::compute_mp2_energy() { if(molecule()->point_group()->char_table().order() != 1) { throw FeatureNotImplemented("C1 symmetry only", __FILE__, __LINE__, class_desc()); } RefSCMatrix vec = ref_mp2_wfn_->eigenvectors(); int nao = vec.nrow(); int nmo = vec.ncol(); int nocc = ref_mp2_wfn_->nelectron()/2; int nvir = nmo - nocc; auto_vec cvec_av(new double [vec.nrow() * vec.ncol()]); double *cvec = cvec_av.get(); vec->convert(cvec); auto_vec pqrs_av(new double [nao * nao * nao * nao]); double *pqrs = pqrs_av.get(); for(int n = 0; n < nao*nao*nao*nao; n++) pqrs[n] = 0.0; Ref twoint = integral()->electron_repulsion(); const double *buffer = twoint->buffer(); Ref basis = this->basis(); int nshell = basis->nshell(); for(int P = 0; P < nshell; P++) { int nump = basis->shell(P).nfunction(); for(int Q = 0; Q < nshell; Q++) { int numq = basis->shell(Q).nfunction(); for(int R = 0; R < nshell; R++) { int numr = basis->shell(R).nfunction(); for(int S = 0; S < nshell; S++) { int nums = basis->shell(S).nfunction(); twoint->compute_shell(P,Q,R,S); int index = 0; for(int p=0; p < nump; p++) { int op = basis->shell_to_function(P)+p; for(int q = 0; q < numq; q++) { int oq = basis->shell_to_function(Q)+q; for(int r = 0; r < numr; r++) { int oor = basis->shell_to_function(R)+r; for(int s = 0; s < nums; s++,index++) { int os = basis->shell_to_function(S)+s; int ipqrs = (((op*nao+oq)*nao+oor)*nao+os); pqrs[ipqrs] = buffer[index]; } } } } } } } } twoint = 0; auto_vec ijkl_av(new double [nmo * nmo * nmo * nmo]); double *ijkl = ijkl_av.get(); int idx = 0; for(int i = 0; i < nmo; i++) { for(int j = 0; j < nmo; j++) { for(int k = 0; k < nmo; k++) { for(int l = 0; l < nmo; l++, idx++) { ijkl[idx] = 0.0; int index = 0; for(int p = 0; p < nao; p++) { for(int q = 0; q < nao; q++) { for(int r = 0; r < nao; r++) { for(int s = 0; s < nao; s++,index++) { ijkl[idx] += cvec[p*nmo + i] * cvec[q*nmo +j] * cvec[r*nmo + k] * cvec[s*nmo + l] * pqrs[index]; } } } } } } } } pqrs_av.release(); pqrs = 0; cvec_av.release(); cvec = 0; auto_vec evals_av(new double [nmo]); double *evals = evals_av.get(); ref_mp2_wfn_->eigenvalues()->convert(evals); double energy = 0.0; for(int i=0; i < nocc; i++) { for(int j=0; j < nocc; j++) { for(int a=nocc; a < nmo; a++) { for(int b=nocc; b < nmo; b++) { int iajb = (((i*nmo+a)*nmo+j)*nmo+b); int ibja = (((i*nmo+b)*nmo+j)*nmo+a); energy += (2 * ijkl[iajb] - ijkl[ibja]) * ijkl[iajb]/ (evals[i] + evals[j] - evals[a] - evals[b]); } } } } ijkl_av.release(); ijkl = 0; evals_av.release(); evals = 0; return energy; } mpqc-2.3.1/doc/devsamp/mp2.in0000644001335200001440000000124507333615130015267 0ustar cljanssusers% emacs should use -*- KeyVal -*- mode molecule: ( symmetry = C1 unit = angstrom { atoms geometry } = { O [ 0.00000000 0.00000000 0.37000000 ] H [ 0.78000000 0.00000000 -0.18000000 ] H [ -0.78000000 0.00000000 -0.18000000 ] } ) basis: ( name = "STO-3G" molecule = $:molecule ) mpqc: ( checkpoint = no savestate = no % MP2 is the new class. Change MP2 to MBPT2 to test % against the standard MP2 code mole: ( molecule = $:molecule basis = $:basis reference: ( molecule = $:molecule basis = $:basis memory = 16000000 ) ) ) mpqc-2.3.1/doc/Makefile0000644001335200001440000000546110307217367014253 0ustar cljanssusersTOPDIR=.. ifndef SRCDIR SRCDIR=$(shell pwd) endif include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile DOXYGEN=doxygen # Get rid of end-of-comments. This is done so all pages can be combined # into a single man page. MAN_SED_PAGE = (sed s.*/..) # This makes pages into sections and sections into subsections. That way # all the documentation is stuck into a single man page. The opening # comment is also removed, because all the pages have to be combined into a # single comment to suit doxygen. MAN_SED_SEC = (sed 's.^*/.\.' | sed 's+\\subsection+\\subsubsection+'| sed 's+\\section+\\subsection+' | sed 's+/\**.*\\page+\\section+') # This makes the bullets into an 'o', which looks better in the text man pages. NROFF_SED = sed 's/\\(bu/o/' .PHONY: all all:: html ifeq ($(DOXYGEN_MAN),YES) all:: man1 man3 endif .PHONY: man1 man1: mpqc.man.dox $(DOXYGEN) doxygen.man1.cfg $(NROFF_SED) < man/man1/mpqc.1 > man/man1/mpqc.1.tmp /bin/mv man/man1/mpqc.1.tmp man/man1/mpqc.1 .PHONY: man3 man3: $(DOXYGEN) doxygen.man3.cfg .PHONY: mpqc.man.dox mpqc.man.dox: /bin/rm -f $@ $(MAN_SED_PAGE) < $(SRCDIR)/$(TOPDIR)/src/bin/mpqc/mpqc.dox > $@ $(MAN_SED_SEC) < $(SRCDIR)/$(TOPDIR)/src/bin/mpqc/mpqcover.dox >> $@ $(MAN_SED_SEC) < $(SRCDIR)/$(TOPDIR)/src/bin/mpqc/mpqcrunning.dox >> $@ $(MAN_SED_SEC) < $(SRCDIR)/$(TOPDIR)/src/bin/mpqc/mpqcinp.dox >> $@ $(MAN_SED_SEC) < $(SRCDIR)/$(TOPDIR)/src/bin/mpqc/mpqcsimp.dox >> $@ $(MAN_SED_SEC) < $(SRCDIR)/$(TOPDIR)/src/bin/mpqc/mpqcoo.dox >> $@ $(MAN_SED_SEC) < $(SRCDIR)/$(TOPDIR)/src/bin/mpqc/mpqcval.dox >> $@ $(MAN_SED_SEC) < $(SRCDIR)/$(TOPDIR)/src/lib/chemistry/qc/psi/mpqcpsi.dox >> $@ $(MAN_SED_SEC) < $(SRCDIR)/$(TOPDIR)/src/lib/chemistry/cca/mpqccomponents.dox >> $@ $(MAN_SED_SEC) < $(SRCDIR)/$(TOPDIR)/src/bin/mpqc/mpqclic.dox >> $@ $(MAN_SED_SEC) < $(SRCDIR)/$(TOPDIR)/src/bin/mpqc/mpqcwar.dox >> $@ echo "*/" >> $@ .PHONY: html html: $(DOXYGEN) doxygen.cfg .PHONY: veryclean veryclean: /bin/rm -rf html latex man /bin/rm -rf *~ .PHONY: clean clean: /bin/rm -rf *~ install: $(INSTALL) $(INSTALLDIROPT) $(installroot)$(prefix) /bin/cp -r html $(installroot)$(prefix) install_devel: install_man install_samples .PHONY: install_man install_man: $(INSTALL) $(INSTALLDIROPT) $(installroot)$(prefix) /bin/cp -r man $(installroot)$(prefix) .PHONY: install_samples install_samples: $(INSTALL) $(INSTALLDIROPT) $(installroot)$(prefix) $(INSTALL) $(INSTALLDIROPT) $(installroot)$(prefix)/examples $(INSTALL) $(INSTALLDIROPT) $(installroot)$(prefix)/examples/mp2 $(INSTALL) $(INSTALLLIBOPT) $(SRCDIR)/devsamp/mp2.cc \ $(installroot)$(prefix)/examples/mp2 $(INSTALL) $(INSTALLLIBOPT) $(SRCDIR)/devsamp/mp2.in \ $(installroot)$(prefix)/examples/mp2 sed "s+/usr/local/mpqc/current+$(prefix)+" < \ $(SRCDIR)/devsamp/Makefile \ > $(installroot)$(prefix)/examples/mp2/Makefile mpqc-2.3.1/doc/compile.dox0000644001335200001440000003141310251067462014750 0ustar cljanssusers /** \page compile Compiling
  • \ref compilepre
  • \ref compilepreopt
  • \ref compileconf
    • \ref compilecca
  • \ref compilecomp
  • \ref compilecheck
\section compilepre Prerequisites Make sure that you have the following programs available. Most can be found at any GNU software FTP repository.
  • Compilers for the C, C++, and FORTRAN languages are needed. The FORTRAN compiler is used to determine the linkage conventions for the BLAS libraries, however, you can turn off the use of a FORTRAN compiler by giving --without-f77 as an option to the configure script, however, this will not work unless you only want the utility libraries. The compilers listed below are known to work. Other ISO C++ compilers should work as well.
    • GCC 2.96 and later, available from http://gcc.gnu.org. However, the 3.0 and 3.0.1 releases of GCC are not recommended.
    • IBM xlC 5.0.2 and later work with both 32 and 64 bit modes Use the versions of the compilers with the "_r" appended to the name, since SC uses multi-threading. You must also specify that RTTI is used: --with-cxx='xlC_r -qrtti'.
    • Compaq/Alpha/Linux with Compaq C++ 6.3.6.8 and later work. Special configure options are needed: --with-cxx='cxx -D__USE_STD_IOSTREAM'
    • The Intel 5.0.1 Linux compilers for IA-32 work. Version 5.0.1 for IA-64 will not work.
    • The KAI version 4.0e1 compiler works. Special configure options are needed: --with-cxx='KCC --one_instantiation_per_object' --with-ar=KCC --with-ar-flags=-o
  • The Basic Linear Algebra Subprograms (BLAS) are required. A prepackaged version of BLAS is available for most machines. Consult you operating system documentation for more information. If precompiled BLAS routines are not available for your machine, the source can be obtained from http://www.netlib.org/blas. The file blas.tgz contains the source for all of the BLAS routines. If the BLAS library is not named libblas.a or is not installed in the default library search path, then configure must be given --with-libs, --with-libdirs, or both.
  • The Linear Algebra Package (LAPACK) 3.0 is required. A prepackaged version of LAPACK is available for most machines. Consult you operating system documentation for more information. If a precompiled LAPACK is not available for your machine, the source can be obtained from http://www.netlib.org/lapack. The file lapack.tgz contains the source for all of the LAPACK routines. If the LAPACK library is not named liblapack.a or is not installed in the default library search path, then configure must be given --with-libs, --with-libdirs, or both.
  • If you modify the scanner source file, then a lexical analyzer generator is required to generate code to read input files. The flex program is used for this purpose. However, the most common version of flex, 2.5.4a, does not generate legal C++. It may be necessary to download, compile, and install a more recent version of flex from http://lex.sourceforge.net. Make sure that FlexLexer.h from flex is in your include path. You may need to give the path to FlexLexer.h to configure with an argument that looks something like: --with-include=-I/usr/local/include
  • If you modify a parser source file, then GNU bison (version 1.24 or greater) is needed. This is a parser generator used to generate code to read input files.
  • GNU gmake (version 3.70 or greater): GNU specific extensions to make are used extensively.
  • perl: This is used to convert template classes to macros, generate and check the validation suite etc. To compile SC, either perl 4 or perl 5 will work. To generate the validation inputs and automatically check the outputs, perl 5.003 or later is needed.
\section compilepreopt Optional Packages The following packages are not necessary to compile MPQC, but may provide additional features.
  • A Message Passing Interface (MPI) is required to use MPQC in parallel on distributed memory machines.
  • The parallel MP2 and MP2-R12 methods require direct access to remote memory. This requires one of two features: A thread-safe MPI (MPI Software Technology, Inc. has developed a thread-safe MPI) or the Aggregate Remote Memory Copy Interface (ARMCI). These respectively permit remote memory access through the ARMCIMemoryGrp and the MTMPIMemoryGrp classes, respectively.
  • Libint (version 1.1.0 or higher): This is a machine-generated library that can be used for evaluation of certain molecular integrals. IntegralCints and MBPT2_R12 classes depend on this library. The library is freely available under GNU Public License (GPL) from www.ccmst.gatech.edu/evaleev/libint/.
  • Cca-chem-generic (version 0.2.0 or higher, and associated CCA tools): This package allows both stand-alone and embedded component applications to be formed using MPQC-based components. Visit the CCA Chemistry Component Toolkit Homepage for information on the freely available source code.
\section compileconf Configuration You can build MPQC in the source code directory or you can make a companion directory which will be used to hold all of the files generated by the compilation. You may name this directory anything you want. Typically, this directory is named to indicate the architecture (e.g. mpqc.i686-linux) and will be referred to as the target directory below. In the target directory execute the configure command which is located in the SC source directory. Use the absolute pathname to the configure script. This command should build a hierarchy of target directories and the necessary makefiles. Do a configure --help to see a list of options. Options are specified with an equals sign, as in configure --prefix=/usr/local. Some options, such as all the enable and disable options, do not require an argument. Useful options to configure include:
--prefix
Specifies the installation directory. The default is /usr/local/mpqc/version-number
--enable-debug
Options for debugging will be given to the compiler. Use --enable-debug=opt to use both debugging and optimization options.
--with-default-parallel
Gives the default parallism specializations. Can be none for no default or mtmpi for MTMPIMemoryGrp (MPI must be fully thread-safe) and MPIMessageGrp specializations. The parallelism model can be overridden with command line arguments or environmental variables.
--enable-always-use-mpiThis can be given if MPIMessageGrp is to be the only MessageGrp that will be used. This option should be given if the real argc and argv must be given to MPI_Init.
--disable-parallel
Do not try to find communications libraries.
--disable-threads
Do not try to find the multi-thread libraries.
--enable-shared
Use shared libraries. This will reduce the size of executables, if shared libraries are supported on your system.
--disable-static
Do not build libraries for static linking.
--enable-ref-debug
Check for overwrites and overflows of reference counts. Implied by ``--enable-debug''.
--disable-ref-macros
Use template classes for reference counting. The default is to use a CPP macro to generate a class definition.
--enable-cross-compile
If this option is set then the configure script will take care to not execute any compiled test programs.
--enable-shared-libs
This will generate shared objects and link with them instead of standard ``.a'' libraries. This works on a Linux-ELF system.
--enable-components
This will generate CCA components and enable embedded CCA frameworks within MPQC.
--with-build-id
This is used to generate unique shared library names and a unique default prefix for an MPQC installation. Unique shared library names must be used used by package distributors if a non-official ABI is used. The official ABI is GCC-3.2. Earlier versions of GCC are not compatible. Installations with multiple C++ compilers that use shared libraries should use --with-build-id to avoid accidentally dynamically linking with the wrong libraries.
--with-default-memory
This specifies the default memory allocation, which is used in absense of the memory> keyword in user's input. The default is 32 million bytes (roughly, 32 MB).
--with-cc
Gives the name of the C compiler.
--with-cc-optflags
By default configure will attempt to guess a reasonable set of optimization flags. These flags will be overridden by the argument given to this keyword.
--with-cxx
Gives the name of the C++ compiler.
--with-cxx-optflags
By default configure will attempt to guess a reasonable set of optimization flags. These flags will be overridden by the argument given to this keyword.
--with-f77
Gives the name of the FORTRAN compiler.
--without-f77
configure will not try to find a FORTRAN compiler. This can only be used if nothing more than the utility libraries are needed.
--with-ranlib
Gives the name of the archive indexing utility.
--with-ar
Gives the name of the program that makes libraries.
--with-ld
Gives the name of the object linker.
--with-include
Gives directories in which include files should be sought. For example, --with-include="-I/u/local/inc -I/u/cljanss/include"
--with-libs
Specifies libraries that executables should be linked with. For example, --with-libs=-llapack_IRIX.a.
--with-libdirs
Gives the directories in which libraries should be sought. For example, --with-libdirs=-L/usr/local/lib64.
--with-cca-chem-config
Specifies the config script for the cca-chem-generic package (prerequisite for CCA components).
If you would like to further customize your target directory, you can edit src/lib/scconfig.h and lib/LocalMakefile to suit your needs. The next time you run configure, these files and all the makefiles will be overwritten. \subsection compilecca Notes on CCA Configuration
  • Use the --enable-components flag to generate CCA components and enable embedded frameworks within MPQC.
  • The cca-chem-config script must be found in the user's path or specified using the --with-cca-chem-config.
  • To fully support runtime configuration of component applications, compile using --enable-shared.
  • Run make install_devel after compiling to install the sc-config script (required by cca-chem-apps).
\section compilecomp Compilation Now you are ready to build the libraries and executables. Do this by typing make in your target directory. If you are running on a symmetric multi-processor, you can use GNU make to parallelize the compilation. To compile four files at a time, type make -j4. This feature works correctly with GNU make version 3.78.1 or later; for older versions of GNU make use make JOBS=-j4. You can install the executables and data files with make install. You can install the libraries and header files with make install_devel, however, make install must be also be run to install the files needed for run-time support. \section compilecheck Checking the Compilation See \ref mpqcval for instructions for checking your compilation. */ mpqc-2.3.1/doc/develop.dox0000644001335200001440000003367510307217367014775 0ustar cljanssusers /** \page develop Developing Code Using SC In addition to the executables, the Scientific Computing toolkit libraries and include files can be installed on your machine. This is described in the \ref compile section of this manual. The sc-config program can be use to obtain the compilers, compiler options, and libraries needed to use the SC toolkit from your program. This utility is discussed below, along with how the SC toolkit must be initialized in your main subroutine.
  • \ref scconfig
  • \ref scinit
  • \ref devsamp
  • \ref scexcept
  • \ref devcheck
\section scconfig The sc-config Program The sc-config program returns information about how SC was compiled and installed. See \ref sc-config for more information. \section scinit Initializing SC First the execution environment must be initialized using the ExEnv init member. 
  ExEnv::init(argc, argv);
By default, all output will go to the console stream, cout. To change this, use the following code: 
  ostream *outstream = new ofstream(outputfilename);
  ExEnv::set_out(outstream);
MPI is allowed wait until MPI_Init is called to fill in argc and argv, so you may have to call MPI_Init before you even know that we ready to construct MPIMessageGrp. So if an MPIMessageGrp is needed, it is up to the developer to call MPI_Init to get the argument list for certain MPI implementations. 
  MPI_Init(&argc, &argv);
When files are read and written, an extension is added to a basename to construct the file name. The default is "SC". To use another basename, make the following call, where basename is a const char *: 
  SCFormIO::set_default_basename(basename);
If your job might run in parallel, then make the following call or the nodes will print redundant information. The myproc argument is the rank of the called node. 
  SCFormIO::init_mp(myproc);
This segment of code sets up an object to provide multi-threading: 
  RefThreadGrp thread = ThreadGrp::initial_threadgrp(argc, argv);
  ThreadGrp::set_default_threadgrp(thread);
  if (thread.nonnull())
    ThreadGrp::set_default_threadgrp(thread);
  else
    thread = ThreadGrp::get_default_threadgrp();
This segment of code sets up the message passing object: 
  RefMessageGrp grp = MessageGrp::initial_messagegrp(argc, argv);
  if (grp.nonnull())
    MessageGrp::set_default_messagegrp(grp);
  else
    grp = MessageGrp::get_default_messagegrp();
\section devsamp MP2 Implementation Example This section illustrates how to add a new method a new method to MPQC. \subsection devsampsrc MP2 Implementation Example: Source This example code illustrates a complete MP2 energy implementation using the SC Toolkit. First an MP2 class is declared and the necesary base class member functions are provided. Next a ClassDesc is defined. Finally, the member functions are defined. Note that no main routine is provided. This is because this file is designed to be used to extend the functionality of the mpqc executable. To generate a new mpqc executable with the new class available for use, see the \ref devsampmak section. \include mp2.cc \subsection devsampmak MP2 Implementation Example: Makefile This example Makefile demonstrates how to link in a new class to form a new mpqc executable, here named mp2. The code is given in the \ref devsampsrc section. The \ref scconfig "sc-config command" is used to obtain information about how the SC toolkit was compiled and installed. The library specified with -lmpqc provides the main routine from mpqc. \include Makefile \subsection devsampinp MP2 Implementation Example: Input This input file can be used with the program illustrated in the \ref devsampsrc section. It will compute the MP2 energy using the new MP2 class. Note that only the \ref mpqcoo "object-oriented input format" can be used with user provided classes. \include mp2.in \section scexcept Exception Handling in SC The development of SC began before exception handling was available in C++. A retrofit of the code to use exceptions is in progress. It is difficult to retrofit a code, especially a parallel code, to do exception handling. There will be some limitations: exception handling will not work well for parallel jobs, objects whose members throw might be left in a questionable state, etc. However, it is intended that SC objects will be usable in an interactive environment. It is also planned that exceptions be used internally to facilitate recover from certain problems. All new code should use exceptions instead of exit or abort and allocate resources in such a way that, if an exception occurs, all resources such as memory or locks are released. A hierarchy of exception classes has been created that maps better to scientific computing than the standard exceptions. More information is below, as well as in the documentation for the SCException class and its derivatives.
  • \ref scexceptmem
  • \ref scexceptlocks
  • \ref scexcepttimer
  • \ref scexceptexample
  • \ref scexceptdebug
\subsection scexceptmem Exceptions and Memory Allocation Consider the following code fragment: 
Object *obj = new Object;
double *array = new double[n];

f(obj, array, mol);

delete obj;
delete[] array;
If an exception is thrown in the function f(), then storage for array and obj will not be released. The standard C++ library provides a class, auto_ptr, to deal with obj, and the SC toolkit provides a class, auto_vec, to deal with array. The include files for these two classes are: 
#include \
#include \
the code would be modified as follows: 
std::auto_ptr obj(new Object);
sc::auto_vec array(new double[n]);

f(obj.get(), array.get());

obj.release();  // or just let the destructor release it
array.release();  // or just let the destructor release it


Note that when sc::Ref is used to store pointers, the storage will
automatically be released when necessary.  No special treatment is needed
to deal with exceptions.

\subsection scexceptlocks Exceptions and Locks

Consider the following code fragment:


g(const sc::Ref &lock)
{
  lock->lock();
  f();
  lock->unlock();
}



If f() throws, then the lock is never released.  The ThreadLock
lock() and unlock() members should not be used anymore.  Now
do the following:


g(const sc::Ref &lock)
{
  sc::ThreadLockHolder lockholder(lock);
  f();
  lockholder->unlock(); // or let the destructor unlock it
}



\subsection scexcepttimer Exceptions and Region Timers

Consider the following code fragment:


g(const sc::Ref ®tim)
{
  regtim->enter("f()");
  f();
  regtim->exit();
}



If f() throws, then the "f()" timing region is never exited.
Instead use the following:


g(const sc::Ref ®tim)
{
  sc::Timer timer(regtim, "f()");
  f();
  timer.reset(); // or let the destructor exit the region
}



\subsection scexceptexample Using the SC Exception Classes

The SC exceptions provide information that can be used into two
ways. First, text information is provided so that if the exception is not
caught at a lower level, then the mpqc executable will catch it and write
information about the problem to the terminal or an output file.  Second,
information about the nature of the problem is provided, to permit
developers to catch the exception and deal with it in some way.  The
documentation for sc::SCException and all of its derivatives gives more
information about the exceptions that are available.  As an example,
consider the following loop, where a maximum number of iterations is
permitted:


XYZ::update()
{
  for (int i=0; i

The first argument to the exception class is a brief description of the
error.  Additional information can be provided,
see SCException::elaborate() description below.
The next two arguments are
the filename and line number.  The C preprocessor provides these for you
with the __FILE__ and __LINE__ macros.  The next argument is specific to
the MaxIterExceeded exception; it is the maximum number of iterations.
Finally, a ClassDesc* can be given, which will be used to print out the
class name of the object that failed.  All of these arguments are optional;
however, the first three should always be given.

It is possible to provide additional information using the
SCException::elaborate() member.  This will return a ostream, and the
additional information can be written to this stream.  However, if for some
reason it is not possible to write to this stream (say, there wasn't enough
memory to allocate it), then an exception will be thrown.  For this reason,
the string description given as the first argument should be informative
since the additional information might not be available, and attempts to
use elaborate() should be in a try block.  So, for example, the elaborate()
member could be used in the above example as follows:


XYZ::update()
{
  for (int i=0; i

Note that writing to stream returned by elaborate() won't necessarily cause
anything to get written to the terminal or an output file.  The information
will be available when the what() member is called, if writing to the
stream succeeds.  If the exception is caught by the mpqc main routine, then
it will be printed for the user to see.  If the program catches the
exception and determines that it is possible to proceed in a different way,
then the user will never see the text.

\subsection scexceptdebug Debugging Code with Exceptions

Usually, exceptions are not the desired behaviour in a program, and it is
necessary to debug a program that throws an exception.  This was easy when
abort was called, because abort would raise a signal that was caught by the
debugger and the code is stopped at the appropriate place.  With exceptions
the matter is more complex, because the stack is unwound when an exception
is thrown and most debugging information is lost.  To work around this
problem, a breakpoint can be set in code that will be reached only in an
exception, and will be run before the stack unwind begins.  A useful place
to do this when GCC is used as the compiler is in the routine
__cxa_allocate_exception().  So, in gdb, the following could be done:


$ gdb ./scextest
(gdb) b main
(gdb) run
Breakpoint 1, main () at /home/cljanss/src/SC/src/lib/util/misc/scextest.cc:172
172           f();
(gdb) b __cxa_allocate_exception
(gdb) cont
Breakpoint 2, 0x40582d46 in __cxa_allocate_exception ()
   from /usr/lib/gcc-lib/i686-pc-linux-gnu/3.3.5/libstdc++.so.5
(gdb) where
#0  0x40582d46 in __cxa_allocate_exception ()
   from /usr/lib/gcc-lib/i686-pc-linux-gnu/3.3.5/libstdc++.so.5
#1  0x0804b3f7 in f () at /home/cljanss/src/SC/src/lib/util/misc/scextest.cc:60
#2  0x0804b9e9 in main ()
    at /home/cljanss/src/SC/src/lib/util/misc/scextest.cc:172



Giving gdb "b main" followed by "run" was required before gdb could find the
__cxa_allocate_exception symbol.

\section devcheck Adding Test Cases to the Verification Suite

There are two ways to test an MPQC build.  The testbuild and
testrun make targets can be used to run test programs in
various library directories, and the check and related make
targets can be used to run MPQC on sets of input files.  See
\ref mpqcval for more information about how to run the tests.

Test programs can be added to the library directories by providing a source
file with a main routine.  The set of test programs that is to be built and
run by testbuild and testrun, respectively, is given by
the TESTPROGS variable in the library's Makefile.  It may
be necessary for an explicit rule to be given for building the test program
to ensure that necessary libraries are linked in.  If a file named after
the test program with a .out suffix is found in the source
directory, then testrun fail if the command's output differs from
that file.  Care must be taken to ensure that the output is architecture
independent in this case.  Otherwise, testrun will fail only if
running the command results in a nonzero return code.

Additional MPQC test inputs can be added in the
src/bin/mpqc/validate directory.  These inputs can be provided in
one of two ways.  An input which is used to automatically generate multiple
test cases can be written (with a .qci suffix), or a subdirectory
with each input can be made.  See Makefile, basis1.qci,
and input in the src/bin/mpqc/validate directory for
examples.

After you have added new inputs and modified the Makefile, change into the
src/bin/mpqc/validate subdirectory of your object directory (where
you compiled MPQC) and type make inputs.  This will create a
input subdirectory containing MPQC input files with a
.in suffix.  Files ending with a .qci suffix will also be
placed in the input directory.  These contain a description of the
calculation that is used by the utility program that checks the results of
the validation suite.  Both the .in and .qci files for the
new test cases must be copied into the ref directory in the source
tree.  Note that inputs that are not useful in your build environment are
not created by make inputs.

*/
mpqc-2.3.1/doc/download.dox0000644001335200001440000000066110161342716015126 0ustar  cljanssusers/** \page download Download

   The Scientific Computing toolkit (SC) and the Massively Parallel Quantum
   Chemistry program (MPQC) are distributed together.  The library code is
   distributed under the Library GNU Public License and the accompanying
   programs are distributed under the GNU Public License.

   The latest version of the source code is available from
   http://www.mpqc.org.

*/
mpqc-2.3.1/doc/doxygen.cfg.in0000644001335200001440000013035610307217367015360 0ustar  cljanssusers# Doxyfile 1.3.5

# This file describes the settings to be used by the documentation system
# doxygen (www.doxygen.org) for a project
#
# All text after a hash (#) is considered a comment and will be ignored
# The format is:
#       TAG = value [value, ...]
# For lists items can also be appended using:
#       TAG += value [value, ...]
# Values that contain spaces should be placed between quotes (" ")

#---------------------------------------------------------------------------
# Project related configuration options
#---------------------------------------------------------------------------

# The PROJECT_NAME tag is a single word (or a sequence of words surrounded 
# by quotes) that should identify the project.

PROJECT_NAME           = MPQC

# The PROJECT_NUMBER tag can be used to enter a project or revision number. 
# This could be handy for archiving the generated documentation or 
# if some version control system is used.

PROJECT_NUMBER         = @SC_VERSION@

# The OUTPUT_DIRECTORY tag is used to specify the (relative or absolute) 
# base path where the generated documentation will be put. 
# If a relative path is entered, it will be relative to the location 
# where doxygen was started. If left blank the current directory will be used.

OUTPUT_DIRECTORY       = ./

# The OUTPUT_LANGUAGE tag is used to specify the language in which all 
# documentation generated by doxygen is written. Doxygen will use this 
# information to generate all constant output in the proper language. 
# The default language is English, other supported languages are: 
# Brazilian, Catalan, Chinese, Chinese-Traditional, Croatian, Czech, Danish, Dutch, 
# Finnish, French, German, Greek, Hungarian, Italian, Japanese, Japanese-en 
# (Japanese with English messages), Korean, Norwegian, Polish, Portuguese, 
# Romanian, Russian, Serbian, Slovak, Slovene, Spanish, Swedish, and Ukrainian.

OUTPUT_LANGUAGE        = English

# This tag can be used to specify the encoding used in the generated output. 
# The encoding is not always determined by the language that is chosen, 
# but also whether or not the output is meant for Windows or non-Windows users. 
# In case there is a difference, setting the USE_WINDOWS_ENCODING tag to YES 
# forces the Windows encoding (this is the default for the Windows binary), 
# whereas setting the tag to NO uses a Unix-style encoding (the default for 
# all platforms other than Windows).

USE_WINDOWS_ENCODING   = NO

# If the BRIEF_MEMBER_DESC tag is set to YES (the default) Doxygen will 
# include brief member descriptions after the members that are listed in 
# the file and class documentation (similar to JavaDoc). 
# Set to NO to disable this.

BRIEF_MEMBER_DESC      = YES

# If the REPEAT_BRIEF tag is set to YES (the default) Doxygen will prepend 
# the brief description of a member or function before the detailed description. 
# Note: if both HIDE_UNDOC_MEMBERS and BRIEF_MEMBER_DESC are set to NO, the 
# brief descriptions will be completely suppressed.

REPEAT_BRIEF           = YES

# This tag implements a quasi-intelligent brief description abbreviator 
# that is used to form the text in various listings. Each string 
# in this list, if found as the leading text of the brief description, will be 
# stripped from the text and the result after processing the whole list, is used 
# as the annotated text. Otherwise, the brief description is used as-is. If left 
# blank, the following values are used ("$name" is automatically replaced with the 
# name of the entity): "The $name class" "The $name widget" "The $name file" 
# "is" "provides" "specifies" "contains" "represents" "a" "an" "the"

ABBREVIATE_BRIEF       = 

# If the ALWAYS_DETAILED_SEC and REPEAT_BRIEF tags are both set to YES then 
# Doxygen will generate a detailed section even if there is only a brief 
# description.

ALWAYS_DETAILED_SEC    = NO

# If the INLINE_INHERITED_MEMB tag is set to YES, doxygen will show all inherited 
# members of a class in the documentation of that class as if those members were 
# ordinary class members. Constructors, destructors and assignment operators of 
# the base classes will not be shown.

INLINE_INHERITED_MEMB  = NO

# If the FULL_PATH_NAMES tag is set to YES then Doxygen will prepend the full 
# path before files name in the file list and in the header files. If set 
# to NO the shortest path that makes the file name unique will be used.

FULL_PATH_NAMES        = NO

# If the FULL_PATH_NAMES tag is set to YES then the STRIP_FROM_PATH tag 
# can be used to strip a user-defined part of the path. Stripping is 
# only done if one of the specified strings matches the left-hand part of 
# the path. It is allowed to use relative paths in the argument list.

STRIP_FROM_PATH        = @top_srcdir@

# If the SHORT_NAMES tag is set to YES, doxygen will generate much shorter 
# (but less readable) file names. This can be useful is your file systems 
# doesn't support long names like on DOS, Mac, or CD-ROM.

SHORT_NAMES            = NO

# If the JAVADOC_AUTOBRIEF tag is set to YES then Doxygen 
# will interpret the first line (until the first dot) of a JavaDoc-style 
# comment as the brief description. If set to NO, the JavaDoc 
# comments will behave just like the Qt-style comments (thus requiring an 
# explicit @brief command for a brief description.

JAVADOC_AUTOBRIEF      = YES

# The MULTILINE_CPP_IS_BRIEF tag can be set to YES to make Doxygen 
# treat a multi-line C++ special comment block (i.e. a block of //! or /// 
# comments) as a brief description. This used to be the default behaviour. 
# The new default is to treat a multi-line C++ comment block as a detailed 
# description. Set this tag to YES if you prefer the old behaviour instead.

MULTILINE_CPP_IS_BRIEF = NO

# If the DETAILS_AT_TOP tag is set to YES then Doxygen 
# will output the detailed description near the top, like JavaDoc.
# If set to NO, the detailed description appears after the member 
# documentation.

DETAILS_AT_TOP         = NO

# If the INHERIT_DOCS tag is set to YES (the default) then an undocumented 
# member inherits the documentation from any documented member that it 
# re-implements.

INHERIT_DOCS           = YES

# If member grouping is used in the documentation and the DISTRIBUTE_GROUP_DOC 
# tag is set to YES, then doxygen will reuse the documentation of the first 
# member in the group (if any) for the other members of the group. By default 
# all members of a group must be documented explicitly.

DISTRIBUTE_GROUP_DOC   = NO

# The TAB_SIZE tag can be used to set the number of spaces in a tab. 
# Doxygen uses this value to replace tabs by spaces in code fragments.

TAB_SIZE               = 8

# This tag can be used to specify a number of aliases that acts 
# as commands in the documentation. An alias has the form "name=value". 
# For example adding "sideeffect=\par Side Effects:\n" will allow you to 
# put the command \sideeffect (or @sideeffect) in the documentation, which 
# will result in a user-defined paragraph with heading "Side Effects:". 
# You can put \n's in the value part of an alias to insert newlines.

ALIASES                = 

# Set the OPTIMIZE_OUTPUT_FOR_C tag to YES if your project consists of C sources 
# only. Doxygen will then generate output that is more tailored for C. 
# For instance, some of the names that are used will be different. The list 
# of all members will be omitted, etc.

OPTIMIZE_OUTPUT_FOR_C  = NO

# Set the OPTIMIZE_OUTPUT_JAVA tag to YES if your project consists of Java sources 
# only. Doxygen will then generate output that is more tailored for Java. 
# For instance, namespaces will be presented as packages, qualified scopes 
# will look different, etc.

OPTIMIZE_OUTPUT_JAVA   = NO

# Set the SUBGROUPING tag to YES (the default) to allow class member groups of 
# the same type (for instance a group of public functions) to be put as a 
# subgroup of that type (e.g. under the Public Functions section). Set it to 
# NO to prevent subgrouping. Alternatively, this can be done per class using 
# the \nosubgrouping command.

SUBGROUPING            = YES

#---------------------------------------------------------------------------
# Build related configuration options
#---------------------------------------------------------------------------

# If the EXTRACT_ALL tag is set to YES doxygen will assume all entities in 
# documentation are documented, even if no documentation was available. 
# Private class members and static file members will be hidden unless 
# the EXTRACT_PRIVATE and EXTRACT_STATIC tags are set to YES

EXTRACT_ALL            = NO

# If the EXTRACT_PRIVATE tag is set to YES all private members of a class 
# will be included in the documentation.

EXTRACT_PRIVATE        = NO

# If the EXTRACT_STATIC tag is set to YES all static members of a file 
# will be included in the documentation.

EXTRACT_STATIC         = NO

# If the EXTRACT_LOCAL_CLASSES tag is set to YES classes (and structs) 
# defined locally in source files will be included in the documentation. 
# If set to NO only classes defined in header files are included.

EXTRACT_LOCAL_CLASSES  = YES

# If the HIDE_UNDOC_MEMBERS tag is set to YES, Doxygen will hide all 
# undocumented members of documented classes, files or namespaces. 
# If set to NO (the default) these members will be included in the 
# various overviews, but no documentation section is generated. 
# This option has no effect if EXTRACT_ALL is enabled.

HIDE_UNDOC_MEMBERS     = NO

# If the HIDE_UNDOC_CLASSES tag is set to YES, Doxygen will hide all 
# undocumented classes that are normally visible in the class hierarchy. 
# If set to NO (the default) these classes will be included in the various 
# overviews. This option has no effect if EXTRACT_ALL is enabled.

HIDE_UNDOC_CLASSES     = NO

# If the HIDE_FRIEND_COMPOUNDS tag is set to YES, Doxygen will hide all 
# friend (class|struct|union) declarations. 
# If set to NO (the default) these declarations will be included in the 
# documentation.

HIDE_FRIEND_COMPOUNDS  = NO

# If the HIDE_IN_BODY_DOCS tag is set to YES, Doxygen will hide any 
# documentation blocks found inside the body of a function. 
# If set to NO (the default) these blocks will be appended to the 
# function's detailed documentation block.

HIDE_IN_BODY_DOCS      = NO

# The INTERNAL_DOCS tag determines if documentation 
# that is typed after a \internal command is included. If the tag is set 
# to NO (the default) then the documentation will be excluded. 
# Set it to YES to include the internal documentation.

INTERNAL_DOCS          = NO

# If the CASE_SENSE_NAMES tag is set to NO then Doxygen will only generate 
# file names in lower-case letters. If set to YES upper-case letters are also 
# allowed. This is useful if you have classes or files whose names only differ 
# in case and if your file system supports case sensitive file names. Windows 
# users are advised to set this option to NO.

CASE_SENSE_NAMES       = YES

# If the HIDE_SCOPE_NAMES tag is set to NO (the default) then Doxygen 
# will show members with their full class and namespace scopes in the 
# documentation. If set to YES the scope will be hidden.

HIDE_SCOPE_NAMES       = NO

# If the SHOW_INCLUDE_FILES tag is set to YES (the default) then Doxygen 
# will put a list of the files that are included by a file in the documentation 
# of that file.

SHOW_INCLUDE_FILES     = YES

# If the INLINE_INFO tag is set to YES (the default) then a tag [inline] 
# is inserted in the documentation for inline members.

INLINE_INFO            = YES

# If the SORT_MEMBER_DOCS tag is set to YES (the default) then doxygen 
# will sort the (detailed) documentation of file and class members 
# alphabetically by member name. If set to NO the members will appear in 
# declaration order.

SORT_MEMBER_DOCS       = YES

# The GENERATE_TODOLIST tag can be used to enable (YES) or 
# disable (NO) the todo list. This list is created by putting \todo 
# commands in the documentation.

GENERATE_TODOLIST      = YES

# The GENERATE_TESTLIST tag can be used to enable (YES) or 
# disable (NO) the test list. This list is created by putting \test 
# commands in the documentation.

GENERATE_TESTLIST      = YES

# The GENERATE_BUGLIST tag can be used to enable (YES) or 
# disable (NO) the bug list. This list is created by putting \bug 
# commands in the documentation.

GENERATE_BUGLIST       = YES

# The GENERATE_DEPRECATEDLIST tag can be used to enable (YES) or 
# disable (NO) the deprecated list. This list is created by putting 
# \deprecated commands in the documentation.

GENERATE_DEPRECATEDLIST= YES

# The ENABLED_SECTIONS tag can be used to enable conditional 
# documentation sections, marked by \if sectionname ... \endif.

ENABLED_SECTIONS       = html

# The MAX_INITIALIZER_LINES tag determines the maximum number of lines 
# the initial value of a variable or define consists of for it to appear in 
# the documentation. If the initializer consists of more lines than specified 
# here it will be hidden. Use a value of 0 to hide initializers completely. 
# The appearance of the initializer of individual variables and defines in the 
# documentation can be controlled using \showinitializer or \hideinitializer 
# command in the documentation regardless of this setting.

MAX_INITIALIZER_LINES  = 30

# Set the SHOW_USED_FILES tag to NO to disable the list of files generated 
# at the bottom of the documentation of classes and structs. If set to YES the 
# list will mention the files that were used to generate the documentation.

SHOW_USED_FILES        = YES

#---------------------------------------------------------------------------
# configuration options related to warning and progress messages
#---------------------------------------------------------------------------

# The QUIET tag can be used to turn on/off the messages that are generated 
# by doxygen. Possible values are YES and NO. If left blank NO is used.

QUIET                  = NO

# The WARNINGS tag can be used to turn on/off the warning messages that are 
# generated by doxygen. Possible values are YES and NO. If left blank 
# NO is used.

WARNINGS               = YES

# If WARN_IF_UNDOCUMENTED is set to YES, then doxygen will generate warnings 
# for undocumented members. If EXTRACT_ALL is set to YES then this flag will 
# automatically be disabled.

WARN_IF_UNDOCUMENTED   = NO

# If WARN_IF_DOC_ERROR is set to YES, doxygen will generate warnings for 
# potential errors in the documentation, such as not documenting some 
# parameters in a documented function, or documenting parameters that 
# don't exist or using markup commands wrongly.

WARN_IF_DOC_ERROR      = YES

# The WARN_FORMAT tag determines the format of the warning messages that 
# doxygen can produce. The string should contain the $file, $line, and $text 
# tags, which will be replaced by the file and line number from which the 
# warning originated and the warning text.

WARN_FORMAT            = "$file:$line: $text"

# The WARN_LOGFILE tag can be used to specify a file to which warning 
# and error messages should be written. If left blank the output is written 
# to stderr.

WARN_LOGFILE           = 

#---------------------------------------------------------------------------
# configuration options related to the input files
#---------------------------------------------------------------------------

# The INPUT tag can be used to specify the files and/or directories that contain 
# documented source files. You may enter file names like "myfile.cpp" or 
# directories like "/usr/src/myproject". Separate the files or directories 
# with spaces.

INPUT                  = @top_srcdir@/src \
                         @top_srcdir@/bin \
                         @top_srcdir@/doc

# If the value of the INPUT tag contains directories, you can use the 
# FILE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp 
# and *.h) to filter out the source-files in the directories. If left 
# blank the following patterns are tested: 
# *.c *.cc *.cxx *.cpp *.c++ *.java *.ii *.ixx *.ipp *.i++ *.inl *.h *.hh *.hxx *.hpp 
# *.h++ *.idl *.odl *.cs *.php *.php3 *.inc

FILE_PATTERNS          = *.h *.hh \
                         *.dox

# The RECURSIVE tag can be used to turn specify whether or not subdirectories 
# should be searched for input files as well. Possible values are YES and NO. 
# If left blank NO is used.

RECURSIVE              = YES

# The EXCLUDE tag can be used to specify files and/or directories that should 
# excluded from the INPUT source files. This way you can easily exclude a 
# subdirectory from a directory tree whose root is specified with the INPUT tag.

EXCLUDE                = @top_srcdir@/src/lib/chemistry/qc/cints/eri_quartet_data.h \
                         @top_srcdir@/src/lib/chemistry/qc/cints/grt_quartet_data.h \
                         @top_srcdir@/src/lib/chemistry/qc/mbptr12/eri_quartet_data.h \
                         @top_srcdir@/src/lib/chemistry/qc/mbptr12/grt_quartet_data.h

# The EXCLUDE_SYMLINKS tag can be used select whether or not files or directories 
# that are symbolic links (a Unix filesystem feature) are excluded from the input.

EXCLUDE_SYMLINKS       = NO

# If the value of the INPUT tag contains directories, you can use the 
# EXCLUDE_PATTERNS tag to specify one or more wildcard patterns to exclude 
# certain files from those directories.

EXCLUDE_PATTERNS       = 

# The EXAMPLE_PATH tag can be used to specify one or more files or 
# directories that contain example code fragments that are included (see 
# the \include command).

EXAMPLE_PATH           = @top_srcdir@/doc/devsamp

# If the value of the EXAMPLE_PATH tag contains directories, you can use the 
# EXAMPLE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp 
# and *.h) to filter out the source-files in the directories. If left 
# blank all files are included.

EXAMPLE_PATTERNS       = 

# If the EXAMPLE_RECURSIVE tag is set to YES then subdirectories will be 
# searched for input files to be used with the \include or \dontinclude 
# commands irrespective of the value of the RECURSIVE tag. 
# Possible values are YES and NO. If left blank NO is used.

EXAMPLE_RECURSIVE      = NO

# The IMAGE_PATH tag can be used to specify one or more files or 
# directories that contain image that are included in the documentation (see 
# the \image command).

IMAGE_PATH             = 

# The INPUT_FILTER tag can be used to specify a program that doxygen should 
# invoke to filter for each input file. Doxygen will invoke the filter program 
# by executing (via popen()) the command  , where  
# is the value of the INPUT_FILTER tag, and  is the name of an 
# input file. Doxygen will then use the output that the filter program writes 
# to standard output.

INPUT_FILTER           = 

# If the FILTER_SOURCE_FILES tag is set to YES, the input filter (if set using 
# INPUT_FILTER) will be used to filter the input files when producing source 
# files to browse (i.e. when SOURCE_BROWSER is set to YES).

FILTER_SOURCE_FILES    = NO

#---------------------------------------------------------------------------
# configuration options related to source browsing
#---------------------------------------------------------------------------

# If the SOURCE_BROWSER tag is set to YES then a list of source files will 
# be generated. Documented entities will be cross-referenced with these sources. 
# Note: To get rid of all source code in the generated output, make sure also 
# VERBATIM_HEADERS is set to NO.

SOURCE_BROWSER         = NO

# Setting the INLINE_SOURCES tag to YES will include the body 
# of functions and classes directly in the documentation.

INLINE_SOURCES         = NO

# Setting the STRIP_CODE_COMMENTS tag to YES (the default) will instruct 
# doxygen to hide any special comment blocks from generated source code 
# fragments. Normal C and C++ comments will always remain visible.

STRIP_CODE_COMMENTS    = YES

# If the REFERENCED_BY_RELATION tag is set to YES (the default) 
# then for each documented function all documented 
# functions referencing it will be listed.

REFERENCED_BY_RELATION = YES

# If the REFERENCES_RELATION tag is set to YES (the default) 
# then for each documented function all documented entities 
# called/used by that function will be listed.

REFERENCES_RELATION    = YES

# If the VERBATIM_HEADERS tag is set to YES (the default) then Doxygen 
# will generate a verbatim copy of the header file for each class for 
# which an include is specified. Set to NO to disable this.

VERBATIM_HEADERS       = YES

#---------------------------------------------------------------------------
# configuration options related to the alphabetical class index
#---------------------------------------------------------------------------

# If the ALPHABETICAL_INDEX tag is set to YES, an alphabetical index 
# of all compounds will be generated. Enable this if the project 
# contains a lot of classes, structs, unions or interfaces.

ALPHABETICAL_INDEX     = NO

# If the alphabetical index is enabled (see ALPHABETICAL_INDEX) then 
# the COLS_IN_ALPHA_INDEX tag can be used to specify the number of columns 
# in which this list will be split (can be a number in the range [1..20])

COLS_IN_ALPHA_INDEX    = 5

# In case all classes in a project start with a common prefix, all 
# classes will be put under the same header in the alphabetical index. 
# The IGNORE_PREFIX tag can be used to specify one or more prefixes that 
# should be ignored while generating the index headers.

IGNORE_PREFIX          = 

#---------------------------------------------------------------------------
# configuration options related to the HTML output
#---------------------------------------------------------------------------

# If the GENERATE_HTML tag is set to YES (the default) Doxygen will 
# generate HTML output.

GENERATE_HTML          = YES

# The HTML_OUTPUT tag is used to specify where the HTML docs will be put. 
# If a relative path is entered the value of OUTPUT_DIRECTORY will be 
# put in front of it. If left blank `html' will be used as the default path.

HTML_OUTPUT            = html

# The HTML_FILE_EXTENSION tag can be used to specify the file extension for 
# each generated HTML page (for example: .htm,.php,.asp). If it is left blank 
# doxygen will generate files with .html extension.

HTML_FILE_EXTENSION    = .html

# The HTML_HEADER tag can be used to specify a personal HTML header for 
# each generated HTML page. If it is left blank doxygen will generate a 
# standard header.

HTML_HEADER            = 

# The HTML_FOOTER tag can be used to specify a personal HTML footer for 
# each generated HTML page. If it is left blank doxygen will generate a 
# standard footer.

HTML_FOOTER            = @top_srcdir@/doc/@FOOTER_HTML@

# The HTML_STYLESHEET tag can be used to specify a user-defined cascading 
# style sheet that is used by each HTML page. It can be used to 
# fine-tune the look of the HTML output. If the tag is left blank doxygen 
# will generate a default style sheet. Note that doxygen will try to copy 
# the style sheet file to the HTML output directory, so don't put your own 
# stylesheet in the HTML output directory as well, or it will be erased!

HTML_STYLESHEET        = 

# If the HTML_ALIGN_MEMBERS tag is set to YES, the members of classes, 
# files or namespaces will be aligned in HTML using tables. If set to 
# NO a bullet list will be used.

HTML_ALIGN_MEMBERS     = YES

# If the GENERATE_HTMLHELP tag is set to YES, additional index files 
# will be generated that can be used as input for tools like the 
# Microsoft HTML help workshop to generate a compressed HTML help file (.chm) 
# of the generated HTML documentation.

GENERATE_HTMLHELP      = NO

# If the GENERATE_HTMLHELP tag is set to YES, the CHM_FILE tag can 
# be used to specify the file name of the resulting .chm file. You 
# can add a path in front of the file if the result should not be 
# written to the html output directory.

CHM_FILE               = 

# If the GENERATE_HTMLHELP tag is set to YES, the HHC_LOCATION tag can 
# be used to specify the location (absolute path including file name) of 
# the HTML help compiler (hhc.exe). If non-empty doxygen will try to run 
# the HTML help compiler on the generated index.hhp.

HHC_LOCATION           = 

# If the GENERATE_HTMLHELP tag is set to YES, the GENERATE_CHI flag 
# controls if a separate .chi index file is generated (YES) or that 
# it should be included in the master .chm file (NO).

GENERATE_CHI           = NO

# If the GENERATE_HTMLHELP tag is set to YES, the BINARY_TOC flag 
# controls whether a binary table of contents is generated (YES) or a 
# normal table of contents (NO) in the .chm file.

BINARY_TOC             = NO

# The TOC_EXPAND flag can be set to YES to add extra items for group members 
# to the contents of the HTML help documentation and to the tree view.

TOC_EXPAND             = NO

# The DISABLE_INDEX tag can be used to turn on/off the condensed index at 
# top of each HTML page. The value NO (the default) enables the index and 
# the value YES disables it.

DISABLE_INDEX          = NO

# This tag can be used to set the number of enum values (range [1..20]) 
# that doxygen will group on one line in the generated HTML documentation.

ENUM_VALUES_PER_LINE   = 4

# If the GENERATE_TREEVIEW tag is set to YES, a side panel will be
# generated containing a tree-like index structure (just like the one that 
# is generated for HTML Help). For this to work a browser that supports 
# JavaScript, DHTML, CSS and frames is required (for instance Mozilla 1.0+, 
# Netscape 6.0+, Internet explorer 5.0+, or Konqueror). Windows users are 
# probably better off using the HTML help feature.

GENERATE_TREEVIEW      = NO

# If the treeview is enabled (see GENERATE_TREEVIEW) then this tag can be 
# used to set the initial width (in pixels) of the frame in which the tree 
# is shown.

TREEVIEW_WIDTH         = 250

#---------------------------------------------------------------------------
# configuration options related to the LaTeX output
#---------------------------------------------------------------------------

# If the GENERATE_LATEX tag is set to YES (the default) Doxygen will 
# generate Latex output.

GENERATE_LATEX         = NO

# The LATEX_OUTPUT tag is used to specify where the LaTeX docs will be put. 
# If a relative path is entered the value of OUTPUT_DIRECTORY will be 
# put in front of it. If left blank `latex' will be used as the default path.

LATEX_OUTPUT           = latex

# The LATEX_CMD_NAME tag can be used to specify the LaTeX command name to be 
# invoked. If left blank `latex' will be used as the default command name.

LATEX_CMD_NAME         = latex

# The MAKEINDEX_CMD_NAME tag can be used to specify the command name to 
# generate index for LaTeX. If left blank `makeindex' will be used as the 
# default command name.

MAKEINDEX_CMD_NAME     = makeindex

# If the COMPACT_LATEX tag is set to YES Doxygen generates more compact 
# LaTeX documents. This may be useful for small projects and may help to 
# save some trees in general.

COMPACT_LATEX          = NO

# The PAPER_TYPE tag can be used to set the paper type that is used 
# by the printer. Possible values are: a4, a4wide, letter, legal and 
# executive. If left blank a4wide will be used.

PAPER_TYPE             = a4wide

# The EXTRA_PACKAGES tag can be to specify one or more names of LaTeX 
# packages that should be included in the LaTeX output.

EXTRA_PACKAGES         = 

# The LATEX_HEADER tag can be used to specify a personal LaTeX header for 
# the generated latex document. The header should contain everything until 
# the first chapter. If it is left blank doxygen will generate a 
# standard header. Notice: only use this tag if you know what you are doing!

LATEX_HEADER           = 

# If the PDF_HYPERLINKS tag is set to YES, the LaTeX that is generated 
# is prepared for conversion to pdf (using ps2pdf). The pdf file will 
# contain links (just like the HTML output) instead of page references 
# This makes the output suitable for online browsing using a pdf viewer.

PDF_HYPERLINKS         = NO

# If the USE_PDFLATEX tag is set to YES, pdflatex will be used instead of 
# plain latex in the generated Makefile. Set this option to YES to get a 
# higher quality PDF documentation.

USE_PDFLATEX           = NO

# If the LATEX_BATCHMODE tag is set to YES, doxygen will add the \\batchmode. 
# command to the generated LaTeX files. This will instruct LaTeX to keep 
# running if errors occur, instead of asking the user for help. 
# This option is also used when generating formulas in HTML.

LATEX_BATCHMODE        = NO

# If LATEX_HIDE_INDICES is set to YES then doxygen will not 
# include the index chapters (such as File Index, Compound Index, etc.) 
# in the output.

LATEX_HIDE_INDICES     = NO

#---------------------------------------------------------------------------
# configuration options related to the RTF output
#---------------------------------------------------------------------------

# If the GENERATE_RTF tag is set to YES Doxygen will generate RTF output 
# The RTF output is optimized for Word 97 and may not look very pretty with 
# other RTF readers or editors.

GENERATE_RTF           = NO

# The RTF_OUTPUT tag is used to specify where the RTF docs will be put. 
# If a relative path is entered the value of OUTPUT_DIRECTORY will be 
# put in front of it. If left blank `rtf' will be used as the default path.

RTF_OUTPUT             = rtf

# If the COMPACT_RTF tag is set to YES Doxygen generates more compact 
# RTF documents. This may be useful for small projects and may help to 
# save some trees in general.

COMPACT_RTF            = NO

# If the RTF_HYPERLINKS tag is set to YES, the RTF that is generated 
# will contain hyperlink fields. The RTF file will 
# contain links (just like the HTML output) instead of page references. 
# This makes the output suitable for online browsing using WORD or other 
# programs which support those fields. 
# Note: wordpad (write) and others do not support links.

RTF_HYPERLINKS         = NO

# Load stylesheet definitions from file. Syntax is similar to doxygen's 
# config file, i.e. a series of assignments. You only have to provide 
# replacements, missing definitions are set to their default value.

RTF_STYLESHEET_FILE    = 

# Set optional variables used in the generation of an rtf document. 
# Syntax is similar to doxygen's config file.

RTF_EXTENSIONS_FILE    = 

#---------------------------------------------------------------------------
# configuration options related to the man page output
#---------------------------------------------------------------------------

# If the GENERATE_MAN tag is set to YES (the default) Doxygen will 
# generate man pages

GENERATE_MAN           = NO

# The MAN_OUTPUT tag is used to specify where the man pages will be put. 
# If a relative path is entered the value of OUTPUT_DIRECTORY will be 
# put in front of it. If left blank `man' will be used as the default path.

MAN_OUTPUT             = man

# The MAN_EXTENSION tag determines the extension that is added to 
# the generated man pages (default is the subroutine's section .3)

MAN_EXTENSION          = .3

# If the MAN_LINKS tag is set to YES and Doxygen generates man output, 
# then it will generate one additional man file for each entity 
# documented in the real man page(s). These additional files 
# only source the real man page, but without them the man command 
# would be unable to find the correct page. The default is NO.

MAN_LINKS              = NO

#---------------------------------------------------------------------------
# configuration options related to the XML output
#---------------------------------------------------------------------------

# If the GENERATE_XML tag is set to YES Doxygen will 
# generate an XML file that captures the structure of 
# the code including all documentation.

GENERATE_XML           = NO

# The XML_OUTPUT tag is used to specify where the XML pages will be put. 
# If a relative path is entered the value of OUTPUT_DIRECTORY will be 
# put in front of it. If left blank `xml' will be used as the default path.

XML_OUTPUT             = xml

# The XML_SCHEMA tag can be used to specify an XML schema, 
# which can be used by a validating XML parser to check the 
# syntax of the XML files.

XML_SCHEMA             = 

# The XML_DTD tag can be used to specify an XML DTD, 
# which can be used by a validating XML parser to check the 
# syntax of the XML files.

XML_DTD                = 

# If the XML_PROGRAMLISTING tag is set to YES Doxygen will 
# dump the program listings (including syntax highlighting 
# and cross-referencing information) to the XML output. Note that 
# enabling this will significantly increase the size of the XML output.

XML_PROGRAMLISTING     = YES

#---------------------------------------------------------------------------
# configuration options for the AutoGen Definitions output
#---------------------------------------------------------------------------

# If the GENERATE_AUTOGEN_DEF tag is set to YES Doxygen will 
# generate an AutoGen Definitions (see autogen.sf.net) file 
# that captures the structure of the code including all 
# documentation. Note that this feature is still experimental 
# and incomplete at the moment.

GENERATE_AUTOGEN_DEF   = NO

#---------------------------------------------------------------------------
# configuration options related to the Perl module output
#---------------------------------------------------------------------------

# If the GENERATE_PERLMOD tag is set to YES Doxygen will 
# generate a Perl module file that captures the structure of 
# the code including all documentation. Note that this 
# feature is still experimental and incomplete at the 
# moment.

GENERATE_PERLMOD       = NO

# If the PERLMOD_LATEX tag is set to YES Doxygen will generate 
# the necessary Makefile rules, Perl scripts and LaTeX code to be able 
# to generate PDF and DVI output from the Perl module output.

PERLMOD_LATEX          = NO

# If the PERLMOD_PRETTY tag is set to YES the Perl module output will be 
# nicely formatted so it can be parsed by a human reader.  This is useful 
# if you want to understand what is going on.  On the other hand, if this 
# tag is set to NO the size of the Perl module output will be much smaller 
# and Perl will parse it just the same.

PERLMOD_PRETTY         = YES

# The names of the make variables in the generated doxyrules.make file 
# are prefixed with the string contained in PERLMOD_MAKEVAR_PREFIX. 
# This is useful so different doxyrules.make files included by the same 
# Makefile don't overwrite each other's variables.

PERLMOD_MAKEVAR_PREFIX = 

#---------------------------------------------------------------------------
# Configuration options related to the preprocessor   
#---------------------------------------------------------------------------

# If the ENABLE_PREPROCESSING tag is set to YES (the default) Doxygen will 
# evaluate all C-preprocessor directives found in the sources and include 
# files.

ENABLE_PREPROCESSING   = NO

# If the MACRO_EXPANSION tag is set to YES Doxygen will expand all macro 
# names in the source code. If set to NO (the default) only conditional 
# compilation will be performed. Macro expansion can be done in a controlled 
# way by setting EXPAND_ONLY_PREDEF to YES.

MACRO_EXPANSION        = NO

# If the EXPAND_ONLY_PREDEF and MACRO_EXPANSION tags are both set to YES 
# then the macro expansion is limited to the macros specified with the 
# PREDEFINED and EXPAND_AS_PREDEFINED tags.

EXPAND_ONLY_PREDEF     = NO

# If the SEARCH_INCLUDES tag is set to YES (the default) the includes files 
# in the INCLUDE_PATH (see below) will be search if a #include is found.

SEARCH_INCLUDES        = YES

# The INCLUDE_PATH tag can be used to specify one or more directories that 
# contain include files that are not input files but should be processed by 
# the preprocessor.

INCLUDE_PATH           = 

# You can use the INCLUDE_FILE_PATTERNS tag to specify one or more wildcard 
# patterns (like *.h and *.hpp) to filter out the header-files in the 
# directories. If left blank, the patterns specified with FILE_PATTERNS will 
# be used.

INCLUDE_FILE_PATTERNS  = 

# The PREDEFINED tag can be used to specify one or more macro names that 
# are defined before the preprocessor is started (similar to the -D option of 
# gcc). The argument of the tag is a list of macros of the form: name 
# or name=definition (no spaces). If the definition and the = are 
# omitted =1 is assumed.

PREDEFINED             = 

# If the MACRO_EXPANSION and EXPAND_ONLY_PREDEF tags are set to YES then 
# this tag can be used to specify a list of macro names that should be expanded. 
# The macro definition that is found in the sources will be used. 
# Use the PREDEFINED tag if you want to use a different macro definition.

EXPAND_AS_DEFINED      = 

# If the SKIP_FUNCTION_MACROS tag is set to YES (the default) then 
# doxygen's preprocessor will remove all function-like macros that are alone 
# on a line, have an all uppercase name, and do not end with a semicolon. Such 
# function macros are typically used for boiler-plate code, and will confuse the 
# parser if not removed.

SKIP_FUNCTION_MACROS   = YES

#---------------------------------------------------------------------------
# Configuration::addtions related to external references   
#---------------------------------------------------------------------------

# The TAGFILES option can be used to specify one or more tagfiles. 
# Optionally an initial location of the external documentation 
# can be added for each tagfile. The format of a tag file without 
# this location is as follows: 
#   TAGFILES = file1 file2 ... 
# Adding location for the tag files is done as follows: 
#   TAGFILES = file1=loc1 "file2 = loc2" ... 
# where "loc1" and "loc2" can be relative or absolute paths or 
# URLs. If a location is present for each tag, the installdox tool 
# does not have to be run to correct the links.
# Note that each tag file must have a unique name
# (where the name does NOT include the path)
# If a tag file is not located in the directory in which doxygen 
# is run, you must also specify the path to the tagfile here.

TAGFILES               = 

# When a file name is specified after GENERATE_TAGFILE, doxygen will create 
# a tag file that is based on the input files it reads.

GENERATE_TAGFILE       = 

# If the ALLEXTERNALS tag is set to YES all external classes will be listed 
# in the class index. If set to NO only the inherited external classes 
# will be listed.

ALLEXTERNALS           = NO

# If the EXTERNAL_GROUPS tag is set to YES all external groups will be listed 
# in the modules index. If set to NO, only the current project's groups will 
# be listed.

EXTERNAL_GROUPS        = YES

# The PERL_PATH should be the absolute path and name of the perl script 
# interpreter (i.e. the result of `which perl').

PERL_PATH              = /usr/bin/perl

#---------------------------------------------------------------------------
# Configuration options related to the dot tool   
#---------------------------------------------------------------------------

# If the CLASS_DIAGRAMS tag is set to YES (the default) Doxygen will 
# generate a inheritance diagram (in HTML, RTF and LaTeX) for classes with base or 
# super classes. Setting the tag to NO turns the diagrams off. Note that this 
# option is superseded by the HAVE_DOT option below. This is only a fallback. It is 
# recommended to install and use dot, since it yields more powerful graphs.

CLASS_DIAGRAMS         = YES

# If set to YES, the inheritance and collaboration graphs will hide 
# inheritance and usage relations if the target is undocumented 
# or is not a class.

HIDE_UNDOC_RELATIONS   = YES

# If you set the HAVE_DOT tag to YES then doxygen will assume the dot tool is 
# available from the path. This tool is part of Graphviz, a graph visualization 
# toolkit from AT&T and Lucent Bell Labs. The other options in this section 
# have no effect if this option is set to NO (the default)

HAVE_DOT               = @HAVE_DOT@

# If the CLASS_GRAPH and HAVE_DOT tags are set to YES then doxygen 
# will generate a graph for each documented class showing the direct and 
# indirect inheritance relations. Setting this tag to YES will force the 
# the CLASS_DIAGRAMS tag to NO.

CLASS_GRAPH            = YES

# If the COLLABORATION_GRAPH and HAVE_DOT tags are set to YES then doxygen 
# will generate a graph for each documented class showing the direct and 
# indirect implementation dependencies (inheritance, containment, and 
# class references variables) of the class with other documented classes.

COLLABORATION_GRAPH    = YES

# If the UML_LOOK tag is set to YES doxygen will generate inheritance and 
# collaboration diagrams in a style similar to the OMG's Unified Modeling 
# Language.

UML_LOOK               = NO

# If set to YES, the inheritance and collaboration graphs will show the 
# relations between templates and their instances.

TEMPLATE_RELATIONS     = NO

# If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDE_GRAPH, and HAVE_DOT 
# tags are set to YES then doxygen will generate a graph for each documented 
# file showing the direct and indirect include dependencies of the file with 
# other documented files.

INCLUDE_GRAPH          = YES

# If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDED_BY_GRAPH, and 
# HAVE_DOT tags are set to YES then doxygen will generate a graph for each 
# documented header file showing the documented files that directly or 
# indirectly include this file.

INCLUDED_BY_GRAPH      = YES

# If the CALL_GRAPH and HAVE_DOT tags are set to YES then doxygen will 
# generate a call dependency graph for every global function or class method. 
# Note that enabling this option will significantly increase the time of a run. 
# So in most cases it will be better to enable call graphs for selected 
# functions only using the \callgraph command.

CALL_GRAPH             = NO

# If the GRAPHICAL_HIERARCHY and HAVE_DOT tags are set to YES then doxygen 
# will graphical hierarchy of all classes instead of a textual one.

GRAPHICAL_HIERARCHY    = YES

# The DOT_IMAGE_FORMAT tag can be used to set the image format of the images 
# generated by dot. Possible values are png, jpg, or gif
# If left blank png will be used.

DOT_IMAGE_FORMAT       = png

# The tag DOT_PATH can be used to specify the path where the dot tool can be 
# found. If left blank, it is assumed the dot tool can be found on the path.

DOT_PATH               = @DOT_PATH@

# The DOTFILE_DIRS tag can be used to specify one or more directories that 
# contain dot files that are included in the documentation (see the 
# \dotfile command).

DOTFILE_DIRS           = 

# The MAX_DOT_GRAPH_WIDTH tag can be used to set the maximum allowed width 
# (in pixels) of the graphs generated by dot. If a graph becomes larger than 
# this value, doxygen will try to truncate the graph, so that it fits within 
# the specified constraint. Beware that most browsers cannot cope with very 
# large images.

MAX_DOT_GRAPH_WIDTH    = 1024

# The MAX_DOT_GRAPH_HEIGHT tag can be used to set the maximum allows height 
# (in pixels) of the graphs generated by dot. If a graph becomes larger than 
# this value, doxygen will try to truncate the graph, so that it fits within 
# the specified constraint. Beware that most browsers cannot cope with very 
# large images.

MAX_DOT_GRAPH_HEIGHT   = 1024

# The MAX_DOT_GRAPH_DEPTH tag can be used to set the maximum depth of the 
# graphs generated by dot. A depth value of 3 means that only nodes reachable 
# from the root by following a path via at most 3 edges will be shown. Nodes that 
# lay further from the root node will be omitted. Note that setting this option to 
# 1 or 2 may greatly reduce the computation time needed for large code bases. Also 
# note that a graph may be further truncated if the graph's image dimensions are 
# not sufficient to fit the graph (see MAX_DOT_GRAPH_WIDTH and MAX_DOT_GRAPH_HEIGHT). 
# If 0 is used for the depth value (the default), the graph is not depth-constrained.

MAX_DOT_GRAPH_DEPTH    = 0

# If the GENERATE_LEGEND tag is set to YES (the default) Doxygen will 
# generate a legend page explaining the meaning of the various boxes and 
# arrows in the dot generated graphs.

GENERATE_LEGEND        = YES

# If the DOT_CLEANUP tag is set to YES (the default) Doxygen will 
# remove the intermediate dot files that are used to generate 
# the various graphs.

DOT_CLEANUP            = YES

#---------------------------------------------------------------------------
# Configuration::addtions related to the search engine   
#---------------------------------------------------------------------------

# The SEARCHENGINE tag specifies whether or not a search engine should be 
# used. If set to NO the values of all tags below this one will be ignored.

SEARCHENGINE           = NO
mpqc-2.3.1/doc/doxygen.man1.cfg.in0000644001335200001440000012772710167022236016214 0ustar  cljanssusers# Doxyfile 1.3.5

# This file describes the settings to be used by the documentation system
# doxygen (www.doxygen.org) for a project
#
# All text after a hash (#) is considered a comment and will be ignored
# The format is:
#       TAG = value [value, ...]
# For lists items can also be appended using:
#       TAG += value [value, ...]
# Values that contain spaces should be placed between quotes (" ")

#---------------------------------------------------------------------------
# Project related configuration options
#---------------------------------------------------------------------------

# The PROJECT_NAME tag is a single word (or a sequence of words surrounded 
# by quotes) that should identify the project.

PROJECT_NAME           = MPQC

# The PROJECT_NUMBER tag can be used to enter a project or revision number. 
# This could be handy for archiving the generated documentation or 
# if some version control system is used.

PROJECT_NUMBER         = @SC_VERSION@

# The OUTPUT_DIRECTORY tag is used to specify the (relative or absolute) 
# base path where the generated documentation will be put. 
# If a relative path is entered, it will be relative to the location 
# where doxygen was started. If left blank the current directory will be used.

OUTPUT_DIRECTORY       = ./

# The OUTPUT_LANGUAGE tag is used to specify the language in which all 
# documentation generated by doxygen is written. Doxygen will use this 
# information to generate all constant output in the proper language. 
# The default language is English, other supported languages are: 
# Brazilian, Catalan, Chinese, Chinese-Traditional, Croatian, Czech, Danish, Dutch, 
# Finnish, French, German, Greek, Hungarian, Italian, Japanese, Japanese-en 
# (Japanese with English messages), Korean, Norwegian, Polish, Portuguese, 
# Romanian, Russian, Serbian, Slovak, Slovene, Spanish, Swedish, and Ukrainian.

OUTPUT_LANGUAGE        = English

# This tag can be used to specify the encoding used in the generated output. 
# The encoding is not always determined by the language that is chosen, 
# but also whether or not the output is meant for Windows or non-Windows users. 
# In case there is a difference, setting the USE_WINDOWS_ENCODING tag to YES 
# forces the Windows encoding (this is the default for the Windows binary), 
# whereas setting the tag to NO uses a Unix-style encoding (the default for 
# all platforms other than Windows).

USE_WINDOWS_ENCODING   = NO

# If the BRIEF_MEMBER_DESC tag is set to YES (the default) Doxygen will 
# include brief member descriptions after the members that are listed in 
# the file and class documentation (similar to JavaDoc). 
# Set to NO to disable this.

BRIEF_MEMBER_DESC      = YES

# If the REPEAT_BRIEF tag is set to YES (the default) Doxygen will prepend 
# the brief description of a member or function before the detailed description. 
# Note: if both HIDE_UNDOC_MEMBERS and BRIEF_MEMBER_DESC are set to NO, the 
# brief descriptions will be completely suppressed.

REPEAT_BRIEF           = YES

# This tag implements a quasi-intelligent brief description abbreviator 
# that is used to form the text in various listings. Each string 
# in this list, if found as the leading text of the brief description, will be 
# stripped from the text and the result after processing the whole list, is used 
# as the annotated text. Otherwise, the brief description is used as-is. If left 
# blank, the following values are used ("$name" is automatically replaced with the 
# name of the entity): "The $name class" "The $name widget" "The $name file" 
# "is" "provides" "specifies" "contains" "represents" "a" "an" "the"

ABBREVIATE_BRIEF       = 

# If the ALWAYS_DETAILED_SEC and REPEAT_BRIEF tags are both set to YES then 
# Doxygen will generate a detailed section even if there is only a brief 
# description.

ALWAYS_DETAILED_SEC    = NO

# If the INLINE_INHERITED_MEMB tag is set to YES, doxygen will show all inherited 
# members of a class in the documentation of that class as if those members were 
# ordinary class members. Constructors, destructors and assignment operators of 
# the base classes will not be shown.

INLINE_INHERITED_MEMB  = NO

# If the FULL_PATH_NAMES tag is set to YES then Doxygen will prepend the full 
# path before files name in the file list and in the header files. If set 
# to NO the shortest path that makes the file name unique will be used.

FULL_PATH_NAMES        = NO

# If the FULL_PATH_NAMES tag is set to YES then the STRIP_FROM_PATH tag 
# can be used to strip a user-defined part of the path. Stripping is 
# only done if one of the specified strings matches the left-hand part of 
# the path. It is allowed to use relative paths in the argument list.

STRIP_FROM_PATH        = @top_srcdir@

# If the SHORT_NAMES tag is set to YES, doxygen will generate much shorter 
# (but less readable) file names. This can be useful is your file systems 
# doesn't support long names like on DOS, Mac, or CD-ROM.

SHORT_NAMES            = NO

# If the JAVADOC_AUTOBRIEF tag is set to YES then Doxygen 
# will interpret the first line (until the first dot) of a JavaDoc-style 
# comment as the brief description. If set to NO, the JavaDoc 
# comments will behave just like the Qt-style comments (thus requiring an 
# explicit @brief command for a brief description.

JAVADOC_AUTOBRIEF      = YES

# The MULTILINE_CPP_IS_BRIEF tag can be set to YES to make Doxygen 
# treat a multi-line C++ special comment block (i.e. a block of //! or /// 
# comments) as a brief description. This used to be the default behaviour. 
# The new default is to treat a multi-line C++ comment block as a detailed 
# description. Set this tag to YES if you prefer the old behaviour instead.

MULTILINE_CPP_IS_BRIEF = NO

# If the DETAILS_AT_TOP tag is set to YES then Doxygen 
# will output the detailed description near the top, like JavaDoc.
# If set to NO, the detailed description appears after the member 
# documentation.

DETAILS_AT_TOP         = NO

# If the INHERIT_DOCS tag is set to YES (the default) then an undocumented 
# member inherits the documentation from any documented member that it 
# re-implements.

INHERIT_DOCS           = YES

# If member grouping is used in the documentation and the DISTRIBUTE_GROUP_DOC 
# tag is set to YES, then doxygen will reuse the documentation of the first 
# member in the group (if any) for the other members of the group. By default 
# all members of a group must be documented explicitly.

DISTRIBUTE_GROUP_DOC   = NO

# The TAB_SIZE tag can be used to set the number of spaces in a tab. 
# Doxygen uses this value to replace tabs by spaces in code fragments.

TAB_SIZE               = 8

# This tag can be used to specify a number of aliases that acts 
# as commands in the documentation. An alias has the form "name=value". 
# For example adding "sideeffect=\par Side Effects:\n" will allow you to 
# put the command \sideeffect (or @sideeffect) in the documentation, which 
# will result in a user-defined paragraph with heading "Side Effects:". 
# You can put \n's in the value part of an alias to insert newlines.

ALIASES                = 

# Set the OPTIMIZE_OUTPUT_FOR_C tag to YES if your project consists of C sources 
# only. Doxygen will then generate output that is more tailored for C. 
# For instance, some of the names that are used will be different. The list 
# of all members will be omitted, etc.

OPTIMIZE_OUTPUT_FOR_C  = NO

# Set the OPTIMIZE_OUTPUT_JAVA tag to YES if your project consists of Java sources 
# only. Doxygen will then generate output that is more tailored for Java. 
# For instance, namespaces will be presented as packages, qualified scopes 
# will look different, etc.

OPTIMIZE_OUTPUT_JAVA   = NO

# Set the SUBGROUPING tag to YES (the default) to allow class member groups of 
# the same type (for instance a group of public functions) to be put as a 
# subgroup of that type (e.g. under the Public Functions section). Set it to 
# NO to prevent subgrouping. Alternatively, this can be done per class using 
# the \nosubgrouping command.

SUBGROUPING            = YES

#---------------------------------------------------------------------------
# Build related configuration options
#---------------------------------------------------------------------------

# If the EXTRACT_ALL tag is set to YES doxygen will assume all entities in 
# documentation are documented, even if no documentation was available. 
# Private class members and static file members will be hidden unless 
# the EXTRACT_PRIVATE and EXTRACT_STATIC tags are set to YES

EXTRACT_ALL            = NO

# If the EXTRACT_PRIVATE tag is set to YES all private members of a class 
# will be included in the documentation.

EXTRACT_PRIVATE        = NO

# If the EXTRACT_STATIC tag is set to YES all static members of a file 
# will be included in the documentation.

EXTRACT_STATIC         = NO

# If the EXTRACT_LOCAL_CLASSES tag is set to YES classes (and structs) 
# defined locally in source files will be included in the documentation. 
# If set to NO only classes defined in header files are included.

EXTRACT_LOCAL_CLASSES  = YES

# If the HIDE_UNDOC_MEMBERS tag is set to YES, Doxygen will hide all 
# undocumented members of documented classes, files or namespaces. 
# If set to NO (the default) these members will be included in the 
# various overviews, but no documentation section is generated. 
# This option has no effect if EXTRACT_ALL is enabled.

HIDE_UNDOC_MEMBERS     = NO

# If the HIDE_UNDOC_CLASSES tag is set to YES, Doxygen will hide all 
# undocumented classes that are normally visible in the class hierarchy. 
# If set to NO (the default) these classes will be included in the various 
# overviews. This option has no effect if EXTRACT_ALL is enabled.

HIDE_UNDOC_CLASSES     = NO

# If the HIDE_FRIEND_COMPOUNDS tag is set to YES, Doxygen will hide all 
# friend (class|struct|union) declarations. 
# If set to NO (the default) these declarations will be included in the 
# documentation.

HIDE_FRIEND_COMPOUNDS  = NO

# If the HIDE_IN_BODY_DOCS tag is set to YES, Doxygen will hide any 
# documentation blocks found inside the body of a function. 
# If set to NO (the default) these blocks will be appended to the 
# function's detailed documentation block.

HIDE_IN_BODY_DOCS      = NO

# The INTERNAL_DOCS tag determines if documentation 
# that is typed after a \internal command is included. If the tag is set 
# to NO (the default) then the documentation will be excluded. 
# Set it to YES to include the internal documentation.

INTERNAL_DOCS          = NO

# If the CASE_SENSE_NAMES tag is set to NO then Doxygen will only generate 
# file names in lower-case letters. If set to YES upper-case letters are also 
# allowed. This is useful if you have classes or files whose names only differ 
# in case and if your file system supports case sensitive file names. Windows 
# users are advised to set this option to NO.

CASE_SENSE_NAMES       = YES

# If the HIDE_SCOPE_NAMES tag is set to NO (the default) then Doxygen 
# will show members with their full class and namespace scopes in the 
# documentation. If set to YES the scope will be hidden.

HIDE_SCOPE_NAMES       = NO

# If the SHOW_INCLUDE_FILES tag is set to YES (the default) then Doxygen 
# will put a list of the files that are included by a file in the documentation 
# of that file.

SHOW_INCLUDE_FILES     = YES

# If the INLINE_INFO tag is set to YES (the default) then a tag [inline] 
# is inserted in the documentation for inline members.

INLINE_INFO            = YES

# If the SORT_MEMBER_DOCS tag is set to YES (the default) then doxygen 
# will sort the (detailed) documentation of file and class members 
# alphabetically by member name. If set to NO the members will appear in 
# declaration order.

SORT_MEMBER_DOCS       = YES

# The GENERATE_TODOLIST tag can be used to enable (YES) or 
# disable (NO) the todo list. This list is created by putting \todo 
# commands in the documentation.

GENERATE_TODOLIST      = YES

# The GENERATE_TESTLIST tag can be used to enable (YES) or 
# disable (NO) the test list. This list is created by putting \test 
# commands in the documentation.

GENERATE_TESTLIST      = YES

# The GENERATE_BUGLIST tag can be used to enable (YES) or 
# disable (NO) the bug list. This list is created by putting \bug 
# commands in the documentation.

GENERATE_BUGLIST       = YES

# The GENERATE_DEPRECATEDLIST tag can be used to enable (YES) or 
# disable (NO) the deprecated list. This list is created by putting 
# \deprecated commands in the documentation.

GENERATE_DEPRECATEDLIST= YES

# The ENABLED_SECTIONS tag can be used to enable conditional 
# documentation sections, marked by \if sectionname ... \endif.

ENABLED_SECTIONS       = man

# The MAX_INITIALIZER_LINES tag determines the maximum number of lines 
# the initial value of a variable or define consists of for it to appear in 
# the documentation. If the initializer consists of more lines than specified 
# here it will be hidden. Use a value of 0 to hide initializers completely. 
# The appearance of the initializer of individual variables and defines in the 
# documentation can be controlled using \showinitializer or \hideinitializer 
# command in the documentation regardless of this setting.

MAX_INITIALIZER_LINES  = 30

# Set the SHOW_USED_FILES tag to NO to disable the list of files generated 
# at the bottom of the documentation of classes and structs. If set to YES the 
# list will mention the files that were used to generate the documentation.

SHOW_USED_FILES        = YES

#---------------------------------------------------------------------------
# configuration options related to warning and progress messages
#---------------------------------------------------------------------------

# The QUIET tag can be used to turn on/off the messages that are generated 
# by doxygen. Possible values are YES and NO. If left blank NO is used.

QUIET                  = NO

# The WARNINGS tag can be used to turn on/off the warning messages that are 
# generated by doxygen. Possible values are YES and NO. If left blank 
# NO is used.

WARNINGS               = YES

# If WARN_IF_UNDOCUMENTED is set to YES, then doxygen will generate warnings 
# for undocumented members. If EXTRACT_ALL is set to YES then this flag will 
# automatically be disabled.

WARN_IF_UNDOCUMENTED   = NO

# If WARN_IF_DOC_ERROR is set to YES, doxygen will generate warnings for 
# potential errors in the documentation, such as not documenting some 
# parameters in a documented function, or documenting parameters that 
# don't exist or using markup commands wrongly.

WARN_IF_DOC_ERROR      = YES

# The WARN_FORMAT tag determines the format of the warning messages that 
# doxygen can produce. The string should contain the $file, $line, and $text 
# tags, which will be replaced by the file and line number from which the 
# warning originated and the warning text.

WARN_FORMAT            = "$file:$line: $text"

# The WARN_LOGFILE tag can be used to specify a file to which warning 
# and error messages should be written. If left blank the output is written 
# to stderr.

WARN_LOGFILE           = 

#---------------------------------------------------------------------------
# configuration options related to the input files
#---------------------------------------------------------------------------

# The INPUT tag can be used to specify the files and/or directories that contain 
# documented source files. You may enter file names like "myfile.cpp" or 
# directories like "/usr/src/myproject". Separate the files or directories 
# with spaces.

INPUT                  = mpqc.man.dox @top_srcdir@/src/bin/mpqc/mpqcrun.dox @top_srcdir@/src/bin/scls/scls.dox @top_srcdir@/src/bin/scpr/scpr.dox @top_srcdir@/src/bin/molrender/molrender.dox @top_srcdir@/bin

# If the value of the INPUT tag contains directories, you can use the 
# FILE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp 
# and *.h) to filter out the source-files in the directories. If left 
# blank the following patterns are tested: 
# *.c *.cc *.cxx *.cpp *.c++ *.java *.ii *.ixx *.ipp *.i++ *.inl *.h *.hh *.hxx *.hpp 
# *.h++ *.idl *.odl *.cs *.php *.php3 *.inc

FILE_PATTERNS          = *.dox

# The RECURSIVE tag can be used to turn specify whether or not subdirectories 
# should be searched for input files as well. Possible values are YES and NO. 
# If left blank NO is used.

RECURSIVE              = YES

# The EXCLUDE tag can be used to specify files and/or directories that should 
# excluded from the INPUT source files. This way you can easily exclude a 
# subdirectory from a directory tree whose root is specified with the INPUT tag.

EXCLUDE                = 

# The EXCLUDE_SYMLINKS tag can be used select whether or not files or directories 
# that are symbolic links (a Unix filesystem feature) are excluded from the input.

EXCLUDE_SYMLINKS       = NO

# If the value of the INPUT tag contains directories, you can use the 
# EXCLUDE_PATTERNS tag to specify one or more wildcard patterns to exclude 
# certain files from those directories.

EXCLUDE_PATTERNS       = 

# The EXAMPLE_PATH tag can be used to specify one or more files or 
# directories that contain example code fragments that are included (see 
# the \include command).

EXAMPLE_PATH           = @top_srcdir@/doc/devsamp

# If the value of the EXAMPLE_PATH tag contains directories, you can use the 
# EXAMPLE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp 
# and *.h) to filter out the source-files in the directories. If left 
# blank all files are included.

EXAMPLE_PATTERNS       = 

# If the EXAMPLE_RECURSIVE tag is set to YES then subdirectories will be 
# searched for input files to be used with the \include or \dontinclude 
# commands irrespective of the value of the RECURSIVE tag. 
# Possible values are YES and NO. If left blank NO is used.

EXAMPLE_RECURSIVE      = NO

# The IMAGE_PATH tag can be used to specify one or more files or 
# directories that contain image that are included in the documentation (see 
# the \image command).

IMAGE_PATH             = 

# The INPUT_FILTER tag can be used to specify a program that doxygen should 
# invoke to filter for each input file. Doxygen will invoke the filter program 
# by executing (via popen()) the command  , where  
# is the value of the INPUT_FILTER tag, and  is the name of an 
# input file. Doxygen will then use the output that the filter program writes 
# to standard output.

INPUT_FILTER           = 

# If the FILTER_SOURCE_FILES tag is set to YES, the input filter (if set using 
# INPUT_FILTER) will be used to filter the input files when producing source 
# files to browse (i.e. when SOURCE_BROWSER is set to YES).

FILTER_SOURCE_FILES    = NO

#---------------------------------------------------------------------------
# configuration options related to source browsing
#---------------------------------------------------------------------------

# If the SOURCE_BROWSER tag is set to YES then a list of source files will 
# be generated. Documented entities will be cross-referenced with these sources. 
# Note: To get rid of all source code in the generated output, make sure also 
# VERBATIM_HEADERS is set to NO.

SOURCE_BROWSER         = NO

# Setting the INLINE_SOURCES tag to YES will include the body 
# of functions and classes directly in the documentation.

INLINE_SOURCES         = NO

# Setting the STRIP_CODE_COMMENTS tag to YES (the default) will instruct 
# doxygen to hide any special comment blocks from generated source code 
# fragments. Normal C and C++ comments will always remain visible.

STRIP_CODE_COMMENTS    = YES

# If the REFERENCED_BY_RELATION tag is set to YES (the default) 
# then for each documented function all documented 
# functions referencing it will be listed.

REFERENCED_BY_RELATION = YES

# If the REFERENCES_RELATION tag is set to YES (the default) 
# then for each documented function all documented entities 
# called/used by that function will be listed.

REFERENCES_RELATION    = YES

# If the VERBATIM_HEADERS tag is set to YES (the default) then Doxygen 
# will generate a verbatim copy of the header file for each class for 
# which an include is specified. Set to NO to disable this.

VERBATIM_HEADERS       = YES

#---------------------------------------------------------------------------
# configuration options related to the alphabetical class index
#---------------------------------------------------------------------------

# If the ALPHABETICAL_INDEX tag is set to YES, an alphabetical index 
# of all compounds will be generated. Enable this if the project 
# contains a lot of classes, structs, unions or interfaces.

ALPHABETICAL_INDEX     = NO

# If the alphabetical index is enabled (see ALPHABETICAL_INDEX) then 
# the COLS_IN_ALPHA_INDEX tag can be used to specify the number of columns 
# in which this list will be split (can be a number in the range [1..20])

COLS_IN_ALPHA_INDEX    = 5

# In case all classes in a project start with a common prefix, all 
# classes will be put under the same header in the alphabetical index. 
# The IGNORE_PREFIX tag can be used to specify one or more prefixes that 
# should be ignored while generating the index headers.

IGNORE_PREFIX          = 

#---------------------------------------------------------------------------
# configuration options related to the HTML output
#---------------------------------------------------------------------------

# If the GENERATE_HTML tag is set to YES (the default) Doxygen will 
# generate HTML output.

GENERATE_HTML          = NO

# The HTML_OUTPUT tag is used to specify where the HTML docs will be put. 
# If a relative path is entered the value of OUTPUT_DIRECTORY will be 
# put in front of it. If left blank `html' will be used as the default path.

HTML_OUTPUT            = html

# The HTML_FILE_EXTENSION tag can be used to specify the file extension for 
# each generated HTML page (for example: .htm,.php,.asp). If it is left blank 
# doxygen will generate files with .html extension.

HTML_FILE_EXTENSION    = .html

# The HTML_HEADER tag can be used to specify a personal HTML header for 
# each generated HTML page. If it is left blank doxygen will generate a 
# standard header.

HTML_HEADER            = 

# The HTML_FOOTER tag can be used to specify a personal HTML footer for 
# each generated HTML page. If it is left blank doxygen will generate a 
# standard footer.

HTML_FOOTER            = @top_srcdir@/doc/@FOOTER_HTML@

# The HTML_STYLESHEET tag can be used to specify a user-defined cascading 
# style sheet that is used by each HTML page. It can be used to 
# fine-tune the look of the HTML output. If the tag is left blank doxygen 
# will generate a default style sheet. Note that doxygen will try to copy 
# the style sheet file to the HTML output directory, so don't put your own 
# stylesheet in the HTML output directory as well, or it will be erased!

HTML_STYLESHEET        = 

# If the HTML_ALIGN_MEMBERS tag is set to YES, the members of classes, 
# files or namespaces will be aligned in HTML using tables. If set to 
# NO a bullet list will be used.

HTML_ALIGN_MEMBERS     = YES

# If the GENERATE_HTMLHELP tag is set to YES, additional index files 
# will be generated that can be used as input for tools like the 
# Microsoft HTML help workshop to generate a compressed HTML help file (.chm) 
# of the generated HTML documentation.

GENERATE_HTMLHELP      = NO

# If the GENERATE_HTMLHELP tag is set to YES, the CHM_FILE tag can 
# be used to specify the file name of the resulting .chm file. You 
# can add a path in front of the file if the result should not be 
# written to the html output directory.

CHM_FILE               = 

# If the GENERATE_HTMLHELP tag is set to YES, the HHC_LOCATION tag can 
# be used to specify the location (absolute path including file name) of 
# the HTML help compiler (hhc.exe). If non-empty doxygen will try to run 
# the HTML help compiler on the generated index.hhp.

HHC_LOCATION           = 

# If the GENERATE_HTMLHELP tag is set to YES, the GENERATE_CHI flag 
# controls if a separate .chi index file is generated (YES) or that 
# it should be included in the master .chm file (NO).

GENERATE_CHI           = NO

# If the GENERATE_HTMLHELP tag is set to YES, the BINARY_TOC flag 
# controls whether a binary table of contents is generated (YES) or a 
# normal table of contents (NO) in the .chm file.

BINARY_TOC             = NO

# The TOC_EXPAND flag can be set to YES to add extra items for group members 
# to the contents of the HTML help documentation and to the tree view.

TOC_EXPAND             = NO

# The DISABLE_INDEX tag can be used to turn on/off the condensed index at 
# top of each HTML page. The value NO (the default) enables the index and 
# the value YES disables it.

DISABLE_INDEX          = NO

# This tag can be used to set the number of enum values (range [1..20]) 
# that doxygen will group on one line in the generated HTML documentation.

ENUM_VALUES_PER_LINE   = 4

# If the GENERATE_TREEVIEW tag is set to YES, a side panel will be
# generated containing a tree-like index structure (just like the one that 
# is generated for HTML Help). For this to work a browser that supports 
# JavaScript, DHTML, CSS and frames is required (for instance Mozilla 1.0+, 
# Netscape 6.0+, Internet explorer 5.0+, or Konqueror). Windows users are 
# probably better off using the HTML help feature.

GENERATE_TREEVIEW      = NO

# If the treeview is enabled (see GENERATE_TREEVIEW) then this tag can be 
# used to set the initial width (in pixels) of the frame in which the tree 
# is shown.

TREEVIEW_WIDTH         = 250

#---------------------------------------------------------------------------
# configuration options related to the LaTeX output
#---------------------------------------------------------------------------

# If the GENERATE_LATEX tag is set to YES (the default) Doxygen will 
# generate Latex output.

GENERATE_LATEX         = NO

# The LATEX_OUTPUT tag is used to specify where the LaTeX docs will be put. 
# If a relative path is entered the value of OUTPUT_DIRECTORY will be 
# put in front of it. If left blank `latex' will be used as the default path.

LATEX_OUTPUT           = latex

# The LATEX_CMD_NAME tag can be used to specify the LaTeX command name to be 
# invoked. If left blank `latex' will be used as the default command name.

LATEX_CMD_NAME         = latex

# The MAKEINDEX_CMD_NAME tag can be used to specify the command name to 
# generate index for LaTeX. If left blank `makeindex' will be used as the 
# default command name.

MAKEINDEX_CMD_NAME     = makeindex

# If the COMPACT_LATEX tag is set to YES Doxygen generates more compact 
# LaTeX documents. This may be useful for small projects and may help to 
# save some trees in general.

COMPACT_LATEX          = NO

# The PAPER_TYPE tag can be used to set the paper type that is used 
# by the printer. Possible values are: a4, a4wide, letter, legal and 
# executive. If left blank a4wide will be used.

PAPER_TYPE             = a4wide

# The EXTRA_PACKAGES tag can be to specify one or more names of LaTeX 
# packages that should be included in the LaTeX output.

EXTRA_PACKAGES         = 

# The LATEX_HEADER tag can be used to specify a personal LaTeX header for 
# the generated latex document. The header should contain everything until 
# the first chapter. If it is left blank doxygen will generate a 
# standard header. Notice: only use this tag if you know what you are doing!

LATEX_HEADER           = 

# If the PDF_HYPERLINKS tag is set to YES, the LaTeX that is generated 
# is prepared for conversion to pdf (using ps2pdf). The pdf file will 
# contain links (just like the HTML output) instead of page references 
# This makes the output suitable for online browsing using a pdf viewer.

PDF_HYPERLINKS         = NO

# If the USE_PDFLATEX tag is set to YES, pdflatex will be used instead of 
# plain latex in the generated Makefile. Set this option to YES to get a 
# higher quality PDF documentation.

USE_PDFLATEX           = NO

# If the LATEX_BATCHMODE tag is set to YES, doxygen will add the \\batchmode. 
# command to the generated LaTeX files. This will instruct LaTeX to keep 
# running if errors occur, instead of asking the user for help. 
# This option is also used when generating formulas in HTML.

LATEX_BATCHMODE        = NO

# If LATEX_HIDE_INDICES is set to YES then doxygen will not 
# include the index chapters (such as File Index, Compound Index, etc.) 
# in the output.

LATEX_HIDE_INDICES     = NO

#---------------------------------------------------------------------------
# configuration options related to the RTF output
#---------------------------------------------------------------------------

# If the GENERATE_RTF tag is set to YES Doxygen will generate RTF output 
# The RTF output is optimized for Word 97 and may not look very pretty with 
# other RTF readers or editors.

GENERATE_RTF           = NO

# The RTF_OUTPUT tag is used to specify where the RTF docs will be put. 
# If a relative path is entered the value of OUTPUT_DIRECTORY will be 
# put in front of it. If left blank `rtf' will be used as the default path.

RTF_OUTPUT             = rtf

# If the COMPACT_RTF tag is set to YES Doxygen generates more compact 
# RTF documents. This may be useful for small projects and may help to 
# save some trees in general.

COMPACT_RTF            = NO

# If the RTF_HYPERLINKS tag is set to YES, the RTF that is generated 
# will contain hyperlink fields. The RTF file will 
# contain links (just like the HTML output) instead of page references. 
# This makes the output suitable for online browsing using WORD or other 
# programs which support those fields. 
# Note: wordpad (write) and others do not support links.

RTF_HYPERLINKS         = NO

# Load stylesheet definitions from file. Syntax is similar to doxygen's 
# config file, i.e. a series of assignments. You only have to provide 
# replacements, missing definitions are set to their default value.

RTF_STYLESHEET_FILE    = 

# Set optional variables used in the generation of an rtf document. 
# Syntax is similar to doxygen's config file.

RTF_EXTENSIONS_FILE    = 

#---------------------------------------------------------------------------
# configuration options related to the man page output
#---------------------------------------------------------------------------

# If the GENERATE_MAN tag is set to YES (the default) Doxygen will 
# generate man pages

GENERATE_MAN           = YES

# The MAN_OUTPUT tag is used to specify where the man pages will be put. 
# If a relative path is entered the value of OUTPUT_DIRECTORY will be 
# put in front of it. If left blank `man' will be used as the default path.

MAN_OUTPUT             = man

# The MAN_EXTENSION tag determines the extension that is added to 
# the generated man pages (default is the subroutine's section .3)

MAN_EXTENSION          = .1

# If the MAN_LINKS tag is set to YES and Doxygen generates man output, 
# then it will generate one additional man file for each entity 
# documented in the real man page(s). These additional files 
# only source the real man page, but without them the man command 
# would be unable to find the correct page. The default is NO.

MAN_LINKS              = NO

#---------------------------------------------------------------------------
# configuration options related to the XML output
#---------------------------------------------------------------------------

# If the GENERATE_XML tag is set to YES Doxygen will 
# generate an XML file that captures the structure of 
# the code including all documentation.

GENERATE_XML           = NO

# The XML_OUTPUT tag is used to specify where the XML pages will be put. 
# If a relative path is entered the value of OUTPUT_DIRECTORY will be 
# put in front of it. If left blank `xml' will be used as the default path.

XML_OUTPUT             = xml

# The XML_SCHEMA tag can be used to specify an XML schema, 
# which can be used by a validating XML parser to check the 
# syntax of the XML files.

XML_SCHEMA             = 

# The XML_DTD tag can be used to specify an XML DTD, 
# which can be used by a validating XML parser to check the 
# syntax of the XML files.

XML_DTD                = 

# If the XML_PROGRAMLISTING tag is set to YES Doxygen will 
# dump the program listings (including syntax highlighting 
# and cross-referencing information) to the XML output. Note that 
# enabling this will significantly increase the size of the XML output.

XML_PROGRAMLISTING     = YES

#---------------------------------------------------------------------------
# configuration options for the AutoGen Definitions output
#---------------------------------------------------------------------------

# If the GENERATE_AUTOGEN_DEF tag is set to YES Doxygen will 
# generate an AutoGen Definitions (see autogen.sf.net) file 
# that captures the structure of the code including all 
# documentation. Note that this feature is still experimental 
# and incomplete at the moment.

GENERATE_AUTOGEN_DEF   = NO

#---------------------------------------------------------------------------
# configuration options related to the Perl module output
#---------------------------------------------------------------------------

# If the GENERATE_PERLMOD tag is set to YES Doxygen will 
# generate a Perl module file that captures the structure of 
# the code including all documentation. Note that this 
# feature is still experimental and incomplete at the 
# moment.

GENERATE_PERLMOD       = NO

# If the PERLMOD_LATEX tag is set to YES Doxygen will generate 
# the necessary Makefile rules, Perl scripts and LaTeX code to be able 
# to generate PDF and DVI output from the Perl module output.

PERLMOD_LATEX          = NO

# If the PERLMOD_PRETTY tag is set to YES the Perl module output will be 
# nicely formatted so it can be parsed by a human reader.  This is useful 
# if you want to understand what is going on.  On the other hand, if this 
# tag is set to NO the size of the Perl module output will be much smaller 
# and Perl will parse it just the same.

PERLMOD_PRETTY         = YES

# The names of the make variables in the generated doxyrules.make file 
# are prefixed with the string contained in PERLMOD_MAKEVAR_PREFIX. 
# This is useful so different doxyrules.make files included by the same 
# Makefile don't overwrite each other's variables.

PERLMOD_MAKEVAR_PREFIX = 

#---------------------------------------------------------------------------
# Configuration options related to the preprocessor   
#---------------------------------------------------------------------------

# If the ENABLE_PREPROCESSING tag is set to YES (the default) Doxygen will 
# evaluate all C-preprocessor directives found in the sources and include 
# files.

ENABLE_PREPROCESSING   = NO

# If the MACRO_EXPANSION tag is set to YES Doxygen will expand all macro 
# names in the source code. If set to NO (the default) only conditional 
# compilation will be performed. Macro expansion can be done in a controlled 
# way by setting EXPAND_ONLY_PREDEF to YES.

MACRO_EXPANSION        = NO

# If the EXPAND_ONLY_PREDEF and MACRO_EXPANSION tags are both set to YES 
# then the macro expansion is limited to the macros specified with the 
# PREDEFINED and EXPAND_AS_PREDEFINED tags.

EXPAND_ONLY_PREDEF     = NO

# If the SEARCH_INCLUDES tag is set to YES (the default) the includes files 
# in the INCLUDE_PATH (see below) will be search if a #include is found.

SEARCH_INCLUDES        = YES

# The INCLUDE_PATH tag can be used to specify one or more directories that 
# contain include files that are not input files but should be processed by 
# the preprocessor.

INCLUDE_PATH           = 

# You can use the INCLUDE_FILE_PATTERNS tag to specify one or more wildcard 
# patterns (like *.h and *.hpp) to filter out the header-files in the 
# directories. If left blank, the patterns specified with FILE_PATTERNS will 
# be used.

INCLUDE_FILE_PATTERNS  = 

# The PREDEFINED tag can be used to specify one or more macro names that 
# are defined before the preprocessor is started (similar to the -D option of 
# gcc). The argument of the tag is a list of macros of the form: name 
# or name=definition (no spaces). If the definition and the = are 
# omitted =1 is assumed.

PREDEFINED             = 

# If the MACRO_EXPANSION and EXPAND_ONLY_PREDEF tags are set to YES then 
# this tag can be used to specify a list of macro names that should be expanded. 
# The macro definition that is found in the sources will be used. 
# Use the PREDEFINED tag if you want to use a different macro definition.

EXPAND_AS_DEFINED      = 

# If the SKIP_FUNCTION_MACROS tag is set to YES (the default) then 
# doxygen's preprocessor will remove all function-like macros that are alone 
# on a line, have an all uppercase name, and do not end with a semicolon. Such 
# function macros are typically used for boiler-plate code, and will confuse the 
# parser if not removed.

SKIP_FUNCTION_MACROS   = YES

#---------------------------------------------------------------------------
# Configuration::addtions related to external references   
#---------------------------------------------------------------------------

# The TAGFILES option can be used to specify one or more tagfiles. 
# Optionally an initial location of the external documentation 
# can be added for each tagfile. The format of a tag file without 
# this location is as follows: 
#   TAGFILES = file1 file2 ... 
# Adding location for the tag files is done as follows: 
#   TAGFILES = file1=loc1 "file2 = loc2" ... 
# where "loc1" and "loc2" can be relative or absolute paths or 
# URLs. If a location is present for each tag, the installdox tool 
# does not have to be run to correct the links.
# Note that each tag file must have a unique name
# (where the name does NOT include the path)
# If a tag file is not located in the directory in which doxygen 
# is run, you must also specify the path to the tagfile here.

TAGFILES               = 

# When a file name is specified after GENERATE_TAGFILE, doxygen will create 
# a tag file that is based on the input files it reads.

GENERATE_TAGFILE       = 

# If the ALLEXTERNALS tag is set to YES all external classes will be listed 
# in the class index. If set to NO only the inherited external classes 
# will be listed.

ALLEXTERNALS           = NO

# If the EXTERNAL_GROUPS tag is set to YES all external groups will be listed 
# in the modules index. If set to NO, only the current project's groups will 
# be listed.

EXTERNAL_GROUPS        = YES

# The PERL_PATH should be the absolute path and name of the perl script 
# interpreter (i.e. the result of `which perl').

PERL_PATH              = /usr/bin/perl

#---------------------------------------------------------------------------
# Configuration options related to the dot tool   
#---------------------------------------------------------------------------

# If the CLASS_DIAGRAMS tag is set to YES (the default) Doxygen will 
# generate a inheritance diagram (in HTML, RTF and LaTeX) for classes with base or 
# super classes. Setting the tag to NO turns the diagrams off. Note that this 
# option is superseded by the HAVE_DOT option below. This is only a fallback. It is 
# recommended to install and use dot, since it yields more powerful graphs.

CLASS_DIAGRAMS         = YES

# If set to YES, the inheritance and collaboration graphs will hide 
# inheritance and usage relations if the target is undocumented 
# or is not a class.

HIDE_UNDOC_RELATIONS   = YES

# If you set the HAVE_DOT tag to YES then doxygen will assume the dot tool is 
# available from the path. This tool is part of Graphviz, a graph visualization 
# toolkit from AT&T and Lucent Bell Labs. The other options in this section 
# have no effect if this option is set to NO (the default)

HAVE_DOT               = @HAVE_DOT@

# If the CLASS_GRAPH and HAVE_DOT tags are set to YES then doxygen 
# will generate a graph for each documented class showing the direct and 
# indirect inheritance relations. Setting this tag to YES will force the 
# the CLASS_DIAGRAMS tag to NO.

CLASS_GRAPH            = YES

# If the COLLABORATION_GRAPH and HAVE_DOT tags are set to YES then doxygen 
# will generate a graph for each documented class showing the direct and 
# indirect implementation dependencies (inheritance, containment, and 
# class references variables) of the class with other documented classes.

COLLABORATION_GRAPH    = YES

# If the UML_LOOK tag is set to YES doxygen will generate inheritance and 
# collaboration diagrams in a style similar to the OMG's Unified Modeling 
# Language.

UML_LOOK               = NO

# If set to YES, the inheritance and collaboration graphs will show the 
# relations between templates and their instances.

TEMPLATE_RELATIONS     = NO

# If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDE_GRAPH, and HAVE_DOT 
# tags are set to YES then doxygen will generate a graph for each documented 
# file showing the direct and indirect include dependencies of the file with 
# other documented files.

INCLUDE_GRAPH          = YES

# If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDED_BY_GRAPH, and 
# HAVE_DOT tags are set to YES then doxygen will generate a graph for each 
# documented header file showing the documented files that directly or 
# indirectly include this file.

INCLUDED_BY_GRAPH      = YES

# If the CALL_GRAPH and HAVE_DOT tags are set to YES then doxygen will 
# generate a call dependency graph for every global function or class method. 
# Note that enabling this option will significantly increase the time of a run. 
# So in most cases it will be better to enable call graphs for selected 
# functions only using the \callgraph command.

CALL_GRAPH             = NO

# If the GRAPHICAL_HIERARCHY and HAVE_DOT tags are set to YES then doxygen 
# will graphical hierarchy of all classes instead of a textual one.

GRAPHICAL_HIERARCHY    = YES

# The DOT_IMAGE_FORMAT tag can be used to set the image format of the images 
# generated by dot. Possible values are png, jpg, or gif
# If left blank png will be used.

DOT_IMAGE_FORMAT       = png

# The tag DOT_PATH can be used to specify the path where the dot tool can be 
# found. If left blank, it is assumed the dot tool can be found on the path.

DOT_PATH               = @DOT_PATH@

# The DOTFILE_DIRS tag can be used to specify one or more directories that 
# contain dot files that are included in the documentation (see the 
# \dotfile command).

DOTFILE_DIRS           = 

# The MAX_DOT_GRAPH_WIDTH tag can be used to set the maximum allowed width 
# (in pixels) of the graphs generated by dot. If a graph becomes larger than 
# this value, doxygen will try to truncate the graph, so that it fits within 
# the specified constraint. Beware that most browsers cannot cope with very 
# large images.

MAX_DOT_GRAPH_WIDTH    = 1024

# The MAX_DOT_GRAPH_HEIGHT tag can be used to set the maximum allows height 
# (in pixels) of the graphs generated by dot. If a graph becomes larger than 
# this value, doxygen will try to truncate the graph, so that it fits within 
# the specified constraint. Beware that most browsers cannot cope with very 
# large images.

MAX_DOT_GRAPH_HEIGHT   = 1024

# The MAX_DOT_GRAPH_DEPTH tag can be used to set the maximum depth of the 
# graphs generated by dot. A depth value of 3 means that only nodes reachable 
# from the root by following a path via at most 3 edges will be shown. Nodes that 
# lay further from the root node will be omitted. Note that setting this option to 
# 1 or 2 may greatly reduce the computation time needed for large code bases. Also 
# note that a graph may be further truncated if the graph's image dimensions are 
# not sufficient to fit the graph (see MAX_DOT_GRAPH_WIDTH and MAX_DOT_GRAPH_HEIGHT). 
# If 0 is used for the depth value (the default), the graph is not depth-constrained.

MAX_DOT_GRAPH_DEPTH    = 0

# If the GENERATE_LEGEND tag is set to YES (the default) Doxygen will 
# generate a legend page explaining the meaning of the various boxes and 
# arrows in the dot generated graphs.

GENERATE_LEGEND        = YES

# If the DOT_CLEANUP tag is set to YES (the default) Doxygen will 
# remove the intermediate dot files that are used to generate 
# the various graphs.

DOT_CLEANUP            = YES

#---------------------------------------------------------------------------
# Configuration::addtions related to the search engine   
#---------------------------------------------------------------------------

# The SEARCHENGINE tag specifies whether or not a search engine should be 
# used. If set to NO the values of all tags below this one will be ignored.

SEARCHENGINE           = NO
mpqc-2.3.1/doc/doxygen.man3.cfg.in0000644001335200001440000012746410161342716016216 0ustar  cljanssusers# Doxyfile 1.3.5

# This file describes the settings to be used by the documentation system
# doxygen (www.doxygen.org) for a project
#
# All text after a hash (#) is considered a comment and will be ignored
# The format is:
#       TAG = value [value, ...]
# For lists items can also be appended using:
#       TAG += value [value, ...]
# Values that contain spaces should be placed between quotes (" ")

#---------------------------------------------------------------------------
# Project related configuration options
#---------------------------------------------------------------------------

# The PROJECT_NAME tag is a single word (or a sequence of words surrounded 
# by quotes) that should identify the project.

PROJECT_NAME           = MPQC

# The PROJECT_NUMBER tag can be used to enter a project or revision number. 
# This could be handy for archiving the generated documentation or 
# if some version control system is used.

PROJECT_NUMBER         = @SC_VERSION@

# The OUTPUT_DIRECTORY tag is used to specify the (relative or absolute) 
# base path where the generated documentation will be put. 
# If a relative path is entered, it will be relative to the location 
# where doxygen was started. If left blank the current directory will be used.

OUTPUT_DIRECTORY       = ./

# The OUTPUT_LANGUAGE tag is used to specify the language in which all 
# documentation generated by doxygen is written. Doxygen will use this 
# information to generate all constant output in the proper language. 
# The default language is English, other supported languages are: 
# Brazilian, Catalan, Chinese, Chinese-Traditional, Croatian, Czech, Danish, Dutch, 
# Finnish, French, German, Greek, Hungarian, Italian, Japanese, Japanese-en 
# (Japanese with English messages), Korean, Norwegian, Polish, Portuguese, 
# Romanian, Russian, Serbian, Slovak, Slovene, Spanish, Swedish, and Ukrainian.

OUTPUT_LANGUAGE        = English

# This tag can be used to specify the encoding used in the generated output. 
# The encoding is not always determined by the language that is chosen, 
# but also whether or not the output is meant for Windows or non-Windows users. 
# In case there is a difference, setting the USE_WINDOWS_ENCODING tag to YES 
# forces the Windows encoding (this is the default for the Windows binary), 
# whereas setting the tag to NO uses a Unix-style encoding (the default for 
# all platforms other than Windows).

USE_WINDOWS_ENCODING   = NO

# If the BRIEF_MEMBER_DESC tag is set to YES (the default) Doxygen will 
# include brief member descriptions after the members that are listed in 
# the file and class documentation (similar to JavaDoc). 
# Set to NO to disable this.

BRIEF_MEMBER_DESC      = YES

# If the REPEAT_BRIEF tag is set to YES (the default) Doxygen will prepend 
# the brief description of a member or function before the detailed description. 
# Note: if both HIDE_UNDOC_MEMBERS and BRIEF_MEMBER_DESC are set to NO, the 
# brief descriptions will be completely suppressed.

REPEAT_BRIEF           = YES

# This tag implements a quasi-intelligent brief description abbreviator 
# that is used to form the text in various listings. Each string 
# in this list, if found as the leading text of the brief description, will be 
# stripped from the text and the result after processing the whole list, is used 
# as the annotated text. Otherwise, the brief description is used as-is. If left 
# blank, the following values are used ("$name" is automatically replaced with the 
# name of the entity): "The $name class" "The $name widget" "The $name file" 
# "is" "provides" "specifies" "contains" "represents" "a" "an" "the"

ABBREVIATE_BRIEF       = 

# If the ALWAYS_DETAILED_SEC and REPEAT_BRIEF tags are both set to YES then 
# Doxygen will generate a detailed section even if there is only a brief 
# description.

ALWAYS_DETAILED_SEC    = NO

# If the INLINE_INHERITED_MEMB tag is set to YES, doxygen will show all inherited 
# members of a class in the documentation of that class as if those members were 
# ordinary class members. Constructors, destructors and assignment operators of 
# the base classes will not be shown.

INLINE_INHERITED_MEMB  = NO

# If the FULL_PATH_NAMES tag is set to YES then Doxygen will prepend the full 
# path before files name in the file list and in the header files. If set 
# to NO the shortest path that makes the file name unique will be used.

FULL_PATH_NAMES        = NO

# If the FULL_PATH_NAMES tag is set to YES then the STRIP_FROM_PATH tag 
# can be used to strip a user-defined part of the path. Stripping is 
# only done if one of the specified strings matches the left-hand part of 
# the path. It is allowed to use relative paths in the argument list.

STRIP_FROM_PATH        = @top_srcdir@

# If the SHORT_NAMES tag is set to YES, doxygen will generate much shorter 
# (but less readable) file names. This can be useful is your file systems 
# doesn't support long names like on DOS, Mac, or CD-ROM.

SHORT_NAMES            = NO

# If the JAVADOC_AUTOBRIEF tag is set to YES then Doxygen 
# will interpret the first line (until the first dot) of a JavaDoc-style 
# comment as the brief description. If set to NO, the JavaDoc 
# comments will behave just like the Qt-style comments (thus requiring an 
# explicit @brief command for a brief description.

JAVADOC_AUTOBRIEF      = YES

# The MULTILINE_CPP_IS_BRIEF tag can be set to YES to make Doxygen 
# treat a multi-line C++ special comment block (i.e. a block of //! or /// 
# comments) as a brief description. This used to be the default behaviour. 
# The new default is to treat a multi-line C++ comment block as a detailed 
# description. Set this tag to YES if you prefer the old behaviour instead.

MULTILINE_CPP_IS_BRIEF = NO

# If the DETAILS_AT_TOP tag is set to YES then Doxygen 
# will output the detailed description near the top, like JavaDoc.
# If set to NO, the detailed description appears after the member 
# documentation.

DETAILS_AT_TOP         = NO

# If the INHERIT_DOCS tag is set to YES (the default) then an undocumented 
# member inherits the documentation from any documented member that it 
# re-implements.

INHERIT_DOCS           = YES

# If member grouping is used in the documentation and the DISTRIBUTE_GROUP_DOC 
# tag is set to YES, then doxygen will reuse the documentation of the first 
# member in the group (if any) for the other members of the group. By default 
# all members of a group must be documented explicitly.

DISTRIBUTE_GROUP_DOC   = NO

# The TAB_SIZE tag can be used to set the number of spaces in a tab. 
# Doxygen uses this value to replace tabs by spaces in code fragments.

TAB_SIZE               = 8

# This tag can be used to specify a number of aliases that acts 
# as commands in the documentation. An alias has the form "name=value". 
# For example adding "sideeffect=\par Side Effects:\n" will allow you to 
# put the command \sideeffect (or @sideeffect) in the documentation, which 
# will result in a user-defined paragraph with heading "Side Effects:". 
# You can put \n's in the value part of an alias to insert newlines.

ALIASES                = 

# Set the OPTIMIZE_OUTPUT_FOR_C tag to YES if your project consists of C sources 
# only. Doxygen will then generate output that is more tailored for C. 
# For instance, some of the names that are used will be different. The list 
# of all members will be omitted, etc.

OPTIMIZE_OUTPUT_FOR_C  = NO

# Set the OPTIMIZE_OUTPUT_JAVA tag to YES if your project consists of Java sources 
# only. Doxygen will then generate output that is more tailored for Java. 
# For instance, namespaces will be presented as packages, qualified scopes 
# will look different, etc.

OPTIMIZE_OUTPUT_JAVA   = NO

# Set the SUBGROUPING tag to YES (the default) to allow class member groups of 
# the same type (for instance a group of public functions) to be put as a 
# subgroup of that type (e.g. under the Public Functions section). Set it to 
# NO to prevent subgrouping. Alternatively, this can be done per class using 
# the \nosubgrouping command.

SUBGROUPING            = YES

#---------------------------------------------------------------------------
# Build related configuration options
#---------------------------------------------------------------------------

# If the EXTRACT_ALL tag is set to YES doxygen will assume all entities in 
# documentation are documented, even if no documentation was available. 
# Private class members and static file members will be hidden unless 
# the EXTRACT_PRIVATE and EXTRACT_STATIC tags are set to YES

EXTRACT_ALL            = NO

# If the EXTRACT_PRIVATE tag is set to YES all private members of a class 
# will be included in the documentation.

EXTRACT_PRIVATE        = NO

# If the EXTRACT_STATIC tag is set to YES all static members of a file 
# will be included in the documentation.

EXTRACT_STATIC         = NO

# If the EXTRACT_LOCAL_CLASSES tag is set to YES classes (and structs) 
# defined locally in source files will be included in the documentation. 
# If set to NO only classes defined in header files are included.

EXTRACT_LOCAL_CLASSES  = YES

# If the HIDE_UNDOC_MEMBERS tag is set to YES, Doxygen will hide all 
# undocumented members of documented classes, files or namespaces. 
# If set to NO (the default) these members will be included in the 
# various overviews, but no documentation section is generated. 
# This option has no effect if EXTRACT_ALL is enabled.

HIDE_UNDOC_MEMBERS     = NO

# If the HIDE_UNDOC_CLASSES tag is set to YES, Doxygen will hide all 
# undocumented classes that are normally visible in the class hierarchy. 
# If set to NO (the default) these classes will be included in the various 
# overviews. This option has no effect if EXTRACT_ALL is enabled.

HIDE_UNDOC_CLASSES     = NO

# If the HIDE_FRIEND_COMPOUNDS tag is set to YES, Doxygen will hide all 
# friend (class|struct|union) declarations. 
# If set to NO (the default) these declarations will be included in the 
# documentation.

HIDE_FRIEND_COMPOUNDS  = NO

# If the HIDE_IN_BODY_DOCS tag is set to YES, Doxygen will hide any 
# documentation blocks found inside the body of a function. 
# If set to NO (the default) these blocks will be appended to the 
# function's detailed documentation block.

HIDE_IN_BODY_DOCS      = NO

# The INTERNAL_DOCS tag determines if documentation 
# that is typed after a \internal command is included. If the tag is set 
# to NO (the default) then the documentation will be excluded. 
# Set it to YES to include the internal documentation.

INTERNAL_DOCS          = NO

# If the CASE_SENSE_NAMES tag is set to NO then Doxygen will only generate 
# file names in lower-case letters. If set to YES upper-case letters are also 
# allowed. This is useful if you have classes or files whose names only differ 
# in case and if your file system supports case sensitive file names. Windows 
# users are advised to set this option to NO.

CASE_SENSE_NAMES       = YES

# If the HIDE_SCOPE_NAMES tag is set to NO (the default) then Doxygen 
# will show members with their full class and namespace scopes in the 
# documentation. If set to YES the scope will be hidden.

HIDE_SCOPE_NAMES       = NO

# If the SHOW_INCLUDE_FILES tag is set to YES (the default) then Doxygen 
# will put a list of the files that are included by a file in the documentation 
# of that file.

SHOW_INCLUDE_FILES     = YES

# If the INLINE_INFO tag is set to YES (the default) then a tag [inline] 
# is inserted in the documentation for inline members.

INLINE_INFO            = YES

# If the SORT_MEMBER_DOCS tag is set to YES (the default) then doxygen 
# will sort the (detailed) documentation of file and class members 
# alphabetically by member name. If set to NO the members will appear in 
# declaration order.

SORT_MEMBER_DOCS       = YES

# The GENERATE_TODOLIST tag can be used to enable (YES) or 
# disable (NO) the todo list. This list is created by putting \todo 
# commands in the documentation.

GENERATE_TODOLIST      = YES

# The GENERATE_TESTLIST tag can be used to enable (YES) or 
# disable (NO) the test list. This list is created by putting \test 
# commands in the documentation.

GENERATE_TESTLIST      = YES

# The GENERATE_BUGLIST tag can be used to enable (YES) or 
# disable (NO) the bug list. This list is created by putting \bug 
# commands in the documentation.

GENERATE_BUGLIST       = YES

# The GENERATE_DEPRECATEDLIST tag can be used to enable (YES) or 
# disable (NO) the deprecated list. This list is created by putting 
# \deprecated commands in the documentation.

GENERATE_DEPRECATEDLIST= YES

# The ENABLED_SECTIONS tag can be used to enable conditional 
# documentation sections, marked by \if sectionname ... \endif.

ENABLED_SECTIONS       = html

# The MAX_INITIALIZER_LINES tag determines the maximum number of lines 
# the initial value of a variable or define consists of for it to appear in 
# the documentation. If the initializer consists of more lines than specified 
# here it will be hidden. Use a value of 0 to hide initializers completely. 
# The appearance of the initializer of individual variables and defines in the 
# documentation can be controlled using \showinitializer or \hideinitializer 
# command in the documentation regardless of this setting.

MAX_INITIALIZER_LINES  = 30

# Set the SHOW_USED_FILES tag to NO to disable the list of files generated 
# at the bottom of the documentation of classes and structs. If set to YES the 
# list will mention the files that were used to generate the documentation.

SHOW_USED_FILES        = YES

#---------------------------------------------------------------------------
# configuration options related to warning and progress messages
#---------------------------------------------------------------------------

# The QUIET tag can be used to turn on/off the messages that are generated 
# by doxygen. Possible values are YES and NO. If left blank NO is used.

QUIET                  = NO

# The WARNINGS tag can be used to turn on/off the warning messages that are 
# generated by doxygen. Possible values are YES and NO. If left blank 
# NO is used.

WARNINGS               = YES

# If WARN_IF_UNDOCUMENTED is set to YES, then doxygen will generate warnings 
# for undocumented members. If EXTRACT_ALL is set to YES then this flag will 
# automatically be disabled.

WARN_IF_UNDOCUMENTED   = NO

# If WARN_IF_DOC_ERROR is set to YES, doxygen will generate warnings for 
# potential errors in the documentation, such as not documenting some 
# parameters in a documented function, or documenting parameters that 
# don't exist or using markup commands wrongly.

WARN_IF_DOC_ERROR      = YES

# The WARN_FORMAT tag determines the format of the warning messages that 
# doxygen can produce. The string should contain the $file, $line, and $text 
# tags, which will be replaced by the file and line number from which the 
# warning originated and the warning text.

WARN_FORMAT            = "$file:$line: $text"

# The WARN_LOGFILE tag can be used to specify a file to which warning 
# and error messages should be written. If left blank the output is written 
# to stderr.

WARN_LOGFILE           = 

#---------------------------------------------------------------------------
# configuration options related to the input files
#---------------------------------------------------------------------------

# The INPUT tag can be used to specify the files and/or directories that contain 
# documented source files. You may enter file names like "myfile.cpp" or 
# directories like "/usr/src/myproject". Separate the files or directories 
# with spaces.

INPUT                  = @top_srcdir@/src/lib

# If the value of the INPUT tag contains directories, you can use the 
# FILE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp 
# and *.h) to filter out the source-files in the directories. If left 
# blank the following patterns are tested: 
# *.c *.cc *.cxx *.cpp *.c++ *.java *.ii *.ixx *.ipp *.i++ *.inl *.h *.hh *.hxx *.hpp 
# *.h++ *.idl *.odl *.cs *.php *.php3 *.inc

FILE_PATTERNS          = *.h

# The RECURSIVE tag can be used to turn specify whether or not subdirectories 
# should be searched for input files as well. Possible values are YES and NO. 
# If left blank NO is used.

RECURSIVE              = YES

# The EXCLUDE tag can be used to specify files and/or directories that should 
# excluded from the INPUT source files. This way you can easily exclude a 
# subdirectory from a directory tree whose root is specified with the INPUT tag.

EXCLUDE                = 

# The EXCLUDE_SYMLINKS tag can be used select whether or not files or directories 
# that are symbolic links (a Unix filesystem feature) are excluded from the input.

EXCLUDE_SYMLINKS       = NO

# If the value of the INPUT tag contains directories, you can use the 
# EXCLUDE_PATTERNS tag to specify one or more wildcard patterns to exclude 
# certain files from those directories.

EXCLUDE_PATTERNS       = 

# The EXAMPLE_PATH tag can be used to specify one or more files or 
# directories that contain example code fragments that are included (see 
# the \include command).

EXAMPLE_PATH           = @top_srcdir@/doc/devsamp

# If the value of the EXAMPLE_PATH tag contains directories, you can use the 
# EXAMPLE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp 
# and *.h) to filter out the source-files in the directories. If left 
# blank all files are included.

EXAMPLE_PATTERNS       = 

# If the EXAMPLE_RECURSIVE tag is set to YES then subdirectories will be 
# searched for input files to be used with the \include or \dontinclude 
# commands irrespective of the value of the RECURSIVE tag. 
# Possible values are YES and NO. If left blank NO is used.

EXAMPLE_RECURSIVE      = NO

# The IMAGE_PATH tag can be used to specify one or more files or 
# directories that contain image that are included in the documentation (see 
# the \image command).

IMAGE_PATH             = 

# The INPUT_FILTER tag can be used to specify a program that doxygen should 
# invoke to filter for each input file. Doxygen will invoke the filter program 
# by executing (via popen()) the command  , where  
# is the value of the INPUT_FILTER tag, and  is the name of an 
# input file. Doxygen will then use the output that the filter program writes 
# to standard output.

INPUT_FILTER           = 

# If the FILTER_SOURCE_FILES tag is set to YES, the input filter (if set using 
# INPUT_FILTER) will be used to filter the input files when producing source 
# files to browse (i.e. when SOURCE_BROWSER is set to YES).

FILTER_SOURCE_FILES    = NO

#---------------------------------------------------------------------------
# configuration options related to source browsing
#---------------------------------------------------------------------------

# If the SOURCE_BROWSER tag is set to YES then a list of source files will 
# be generated. Documented entities will be cross-referenced with these sources. 
# Note: To get rid of all source code in the generated output, make sure also 
# VERBATIM_HEADERS is set to NO.

SOURCE_BROWSER         = NO

# Setting the INLINE_SOURCES tag to YES will include the body 
# of functions and classes directly in the documentation.

INLINE_SOURCES         = NO

# Setting the STRIP_CODE_COMMENTS tag to YES (the default) will instruct 
# doxygen to hide any special comment blocks from generated source code 
# fragments. Normal C and C++ comments will always remain visible.

STRIP_CODE_COMMENTS    = YES

# If the REFERENCED_BY_RELATION tag is set to YES (the default) 
# then for each documented function all documented 
# functions referencing it will be listed.

REFERENCED_BY_RELATION = YES

# If the REFERENCES_RELATION tag is set to YES (the default) 
# then for each documented function all documented entities 
# called/used by that function will be listed.

REFERENCES_RELATION    = YES

# If the VERBATIM_HEADERS tag is set to YES (the default) then Doxygen 
# will generate a verbatim copy of the header file for each class for 
# which an include is specified. Set to NO to disable this.

VERBATIM_HEADERS       = YES

#---------------------------------------------------------------------------
# configuration options related to the alphabetical class index
#---------------------------------------------------------------------------

# If the ALPHABETICAL_INDEX tag is set to YES, an alphabetical index 
# of all compounds will be generated. Enable this if the project 
# contains a lot of classes, structs, unions or interfaces.

ALPHABETICAL_INDEX     = NO

# If the alphabetical index is enabled (see ALPHABETICAL_INDEX) then 
# the COLS_IN_ALPHA_INDEX tag can be used to specify the number of columns 
# in which this list will be split (can be a number in the range [1..20])

COLS_IN_ALPHA_INDEX    = 5

# In case all classes in a project start with a common prefix, all 
# classes will be put under the same header in the alphabetical index. 
# The IGNORE_PREFIX tag can be used to specify one or more prefixes that 
# should be ignored while generating the index headers.

IGNORE_PREFIX          = 

#---------------------------------------------------------------------------
# configuration options related to the HTML output
#---------------------------------------------------------------------------

# If the GENERATE_HTML tag is set to YES (the default) Doxygen will 
# generate HTML output.

GENERATE_HTML          = NO

# The HTML_OUTPUT tag is used to specify where the HTML docs will be put. 
# If a relative path is entered the value of OUTPUT_DIRECTORY will be 
# put in front of it. If left blank `html' will be used as the default path.

HTML_OUTPUT            = html

# The HTML_FILE_EXTENSION tag can be used to specify the file extension for 
# each generated HTML page (for example: .htm,.php,.asp). If it is left blank 
# doxygen will generate files with .html extension.

HTML_FILE_EXTENSION    = .html

# The HTML_HEADER tag can be used to specify a personal HTML header for 
# each generated HTML page. If it is left blank doxygen will generate a 
# standard header.

HTML_HEADER            = 

# The HTML_FOOTER tag can be used to specify a personal HTML footer for 
# each generated HTML page. If it is left blank doxygen will generate a 
# standard footer.

HTML_FOOTER            = @top_srcdir@/doc/@FOOTER_HTML@

# The HTML_STYLESHEET tag can be used to specify a user-defined cascading 
# style sheet that is used by each HTML page. It can be used to 
# fine-tune the look of the HTML output. If the tag is left blank doxygen 
# will generate a default style sheet. Note that doxygen will try to copy 
# the style sheet file to the HTML output directory, so don't put your own 
# stylesheet in the HTML output directory as well, or it will be erased!

HTML_STYLESHEET        = 

# If the HTML_ALIGN_MEMBERS tag is set to YES, the members of classes, 
# files or namespaces will be aligned in HTML using tables. If set to 
# NO a bullet list will be used.

HTML_ALIGN_MEMBERS     = YES

# If the GENERATE_HTMLHELP tag is set to YES, additional index files 
# will be generated that can be used as input for tools like the 
# Microsoft HTML help workshop to generate a compressed HTML help file (.chm) 
# of the generated HTML documentation.

GENERATE_HTMLHELP      = NO

# If the GENERATE_HTMLHELP tag is set to YES, the CHM_FILE tag can 
# be used to specify the file name of the resulting .chm file. You 
# can add a path in front of the file if the result should not be 
# written to the html output directory.

CHM_FILE               = 

# If the GENERATE_HTMLHELP tag is set to YES, the HHC_LOCATION tag can 
# be used to specify the location (absolute path including file name) of 
# the HTML help compiler (hhc.exe). If non-empty doxygen will try to run 
# the HTML help compiler on the generated index.hhp.

HHC_LOCATION           = 

# If the GENERATE_HTMLHELP tag is set to YES, the GENERATE_CHI flag 
# controls if a separate .chi index file is generated (YES) or that 
# it should be included in the master .chm file (NO).

GENERATE_CHI           = NO

# If the GENERATE_HTMLHELP tag is set to YES, the BINARY_TOC flag 
# controls whether a binary table of contents is generated (YES) or a 
# normal table of contents (NO) in the .chm file.

BINARY_TOC             = NO

# The TOC_EXPAND flag can be set to YES to add extra items for group members 
# to the contents of the HTML help documentation and to the tree view.

TOC_EXPAND             = NO

# The DISABLE_INDEX tag can be used to turn on/off the condensed index at 
# top of each HTML page. The value NO (the default) enables the index and 
# the value YES disables it.

DISABLE_INDEX          = NO

# This tag can be used to set the number of enum values (range [1..20]) 
# that doxygen will group on one line in the generated HTML documentation.

ENUM_VALUES_PER_LINE   = 4

# If the GENERATE_TREEVIEW tag is set to YES, a side panel will be
# generated containing a tree-like index structure (just like the one that 
# is generated for HTML Help). For this to work a browser that supports 
# JavaScript, DHTML, CSS and frames is required (for instance Mozilla 1.0+, 
# Netscape 6.0+, Internet explorer 5.0+, or Konqueror). Windows users are 
# probably better off using the HTML help feature.

GENERATE_TREEVIEW      = NO

# If the treeview is enabled (see GENERATE_TREEVIEW) then this tag can be 
# used to set the initial width (in pixels) of the frame in which the tree 
# is shown.

TREEVIEW_WIDTH         = 250

#---------------------------------------------------------------------------
# configuration options related to the LaTeX output
#---------------------------------------------------------------------------

# If the GENERATE_LATEX tag is set to YES (the default) Doxygen will 
# generate Latex output.

GENERATE_LATEX         = NO

# The LATEX_OUTPUT tag is used to specify where the LaTeX docs will be put. 
# If a relative path is entered the value of OUTPUT_DIRECTORY will be 
# put in front of it. If left blank `latex' will be used as the default path.

LATEX_OUTPUT           = latex

# The LATEX_CMD_NAME tag can be used to specify the LaTeX command name to be 
# invoked. If left blank `latex' will be used as the default command name.

LATEX_CMD_NAME         = latex

# The MAKEINDEX_CMD_NAME tag can be used to specify the command name to 
# generate index for LaTeX. If left blank `makeindex' will be used as the 
# default command name.

MAKEINDEX_CMD_NAME     = makeindex

# If the COMPACT_LATEX tag is set to YES Doxygen generates more compact 
# LaTeX documents. This may be useful for small projects and may help to 
# save some trees in general.

COMPACT_LATEX          = NO

# The PAPER_TYPE tag can be used to set the paper type that is used 
# by the printer. Possible values are: a4, a4wide, letter, legal and 
# executive. If left blank a4wide will be used.

PAPER_TYPE             = a4wide

# The EXTRA_PACKAGES tag can be to specify one or more names of LaTeX 
# packages that should be included in the LaTeX output.

EXTRA_PACKAGES         = 

# The LATEX_HEADER tag can be used to specify a personal LaTeX header for 
# the generated latex document. The header should contain everything until 
# the first chapter. If it is left blank doxygen will generate a 
# standard header. Notice: only use this tag if you know what you are doing!

LATEX_HEADER           = 

# If the PDF_HYPERLINKS tag is set to YES, the LaTeX that is generated 
# is prepared for conversion to pdf (using ps2pdf). The pdf file will 
# contain links (just like the HTML output) instead of page references 
# This makes the output suitable for online browsing using a pdf viewer.

PDF_HYPERLINKS         = NO

# If the USE_PDFLATEX tag is set to YES, pdflatex will be used instead of 
# plain latex in the generated Makefile. Set this option to YES to get a 
# higher quality PDF documentation.

USE_PDFLATEX           = NO

# If the LATEX_BATCHMODE tag is set to YES, doxygen will add the \\batchmode. 
# command to the generated LaTeX files. This will instruct LaTeX to keep 
# running if errors occur, instead of asking the user for help. 
# This option is also used when generating formulas in HTML.

LATEX_BATCHMODE        = NO

# If LATEX_HIDE_INDICES is set to YES then doxygen will not 
# include the index chapters (such as File Index, Compound Index, etc.) 
# in the output.

LATEX_HIDE_INDICES     = NO

#---------------------------------------------------------------------------
# configuration options related to the RTF output
#---------------------------------------------------------------------------

# If the GENERATE_RTF tag is set to YES Doxygen will generate RTF output 
# The RTF output is optimized for Word 97 and may not look very pretty with 
# other RTF readers or editors.

GENERATE_RTF           = NO

# The RTF_OUTPUT tag is used to specify where the RTF docs will be put. 
# If a relative path is entered the value of OUTPUT_DIRECTORY will be 
# put in front of it. If left blank `rtf' will be used as the default path.

RTF_OUTPUT             = rtf

# If the COMPACT_RTF tag is set to YES Doxygen generates more compact 
# RTF documents. This may be useful for small projects and may help to 
# save some trees in general.

COMPACT_RTF            = NO

# If the RTF_HYPERLINKS tag is set to YES, the RTF that is generated 
# will contain hyperlink fields. The RTF file will 
# contain links (just like the HTML output) instead of page references. 
# This makes the output suitable for online browsing using WORD or other 
# programs which support those fields. 
# Note: wordpad (write) and others do not support links.

RTF_HYPERLINKS         = NO

# Load stylesheet definitions from file. Syntax is similar to doxygen's 
# config file, i.e. a series of assignments. You only have to provide 
# replacements, missing definitions are set to their default value.

RTF_STYLESHEET_FILE    = 

# Set optional variables used in the generation of an rtf document. 
# Syntax is similar to doxygen's config file.

RTF_EXTENSIONS_FILE    = 

#---------------------------------------------------------------------------
# configuration options related to the man page output
#---------------------------------------------------------------------------

# If the GENERATE_MAN tag is set to YES (the default) Doxygen will 
# generate man pages

GENERATE_MAN           = YES

# The MAN_OUTPUT tag is used to specify where the man pages will be put. 
# If a relative path is entered the value of OUTPUT_DIRECTORY will be 
# put in front of it. If left blank `man' will be used as the default path.

MAN_OUTPUT             = man

# The MAN_EXTENSION tag determines the extension that is added to 
# the generated man pages (default is the subroutine's section .3)

MAN_EXTENSION          = .3

# If the MAN_LINKS tag is set to YES and Doxygen generates man output, 
# then it will generate one additional man file for each entity 
# documented in the real man page(s). These additional files 
# only source the real man page, but without them the man command 
# would be unable to find the correct page. The default is NO.

MAN_LINKS              = NO

#---------------------------------------------------------------------------
# configuration options related to the XML output
#---------------------------------------------------------------------------

# If the GENERATE_XML tag is set to YES Doxygen will 
# generate an XML file that captures the structure of 
# the code including all documentation.

GENERATE_XML           = NO

# The XML_OUTPUT tag is used to specify where the XML pages will be put. 
# If a relative path is entered the value of OUTPUT_DIRECTORY will be 
# put in front of it. If left blank `xml' will be used as the default path.

XML_OUTPUT             = xml

# The XML_SCHEMA tag can be used to specify an XML schema, 
# which can be used by a validating XML parser to check the 
# syntax of the XML files.

XML_SCHEMA             = 

# The XML_DTD tag can be used to specify an XML DTD, 
# which can be used by a validating XML parser to check the 
# syntax of the XML files.

XML_DTD                = 

# If the XML_PROGRAMLISTING tag is set to YES Doxygen will 
# dump the program listings (including syntax highlighting 
# and cross-referencing information) to the XML output. Note that 
# enabling this will significantly increase the size of the XML output.

XML_PROGRAMLISTING     = YES

#---------------------------------------------------------------------------
# configuration options for the AutoGen Definitions output
#---------------------------------------------------------------------------

# If the GENERATE_AUTOGEN_DEF tag is set to YES Doxygen will 
# generate an AutoGen Definitions (see autogen.sf.net) file 
# that captures the structure of the code including all 
# documentation. Note that this feature is still experimental 
# and incomplete at the moment.

GENERATE_AUTOGEN_DEF   = NO

#---------------------------------------------------------------------------
# configuration options related to the Perl module output
#---------------------------------------------------------------------------

# If the GENERATE_PERLMOD tag is set to YES Doxygen will 
# generate a Perl module file that captures the structure of 
# the code including all documentation. Note that this 
# feature is still experimental and incomplete at the 
# moment.

GENERATE_PERLMOD       = NO

# If the PERLMOD_LATEX tag is set to YES Doxygen will generate 
# the necessary Makefile rules, Perl scripts and LaTeX code to be able 
# to generate PDF and DVI output from the Perl module output.

PERLMOD_LATEX          = NO

# If the PERLMOD_PRETTY tag is set to YES the Perl module output will be 
# nicely formatted so it can be parsed by a human reader.  This is useful 
# if you want to understand what is going on.  On the other hand, if this 
# tag is set to NO the size of the Perl module output will be much smaller 
# and Perl will parse it just the same.

PERLMOD_PRETTY         = YES

# The names of the make variables in the generated doxyrules.make file 
# are prefixed with the string contained in PERLMOD_MAKEVAR_PREFIX. 
# This is useful so different doxyrules.make files included by the same 
# Makefile don't overwrite each other's variables.

PERLMOD_MAKEVAR_PREFIX = 

#---------------------------------------------------------------------------
# Configuration options related to the preprocessor   
#---------------------------------------------------------------------------

# If the ENABLE_PREPROCESSING tag is set to YES (the default) Doxygen will 
# evaluate all C-preprocessor directives found in the sources and include 
# files.

ENABLE_PREPROCESSING   = NO

# If the MACRO_EXPANSION tag is set to YES Doxygen will expand all macro 
# names in the source code. If set to NO (the default) only conditional 
# compilation will be performed. Macro expansion can be done in a controlled 
# way by setting EXPAND_ONLY_PREDEF to YES.

MACRO_EXPANSION        = NO

# If the EXPAND_ONLY_PREDEF and MACRO_EXPANSION tags are both set to YES 
# then the macro expansion is limited to the macros specified with the 
# PREDEFINED and EXPAND_AS_PREDEFINED tags.

EXPAND_ONLY_PREDEF     = NO

# If the SEARCH_INCLUDES tag is set to YES (the default) the includes files 
# in the INCLUDE_PATH (see below) will be search if a #include is found.

SEARCH_INCLUDES        = YES

# The INCLUDE_PATH tag can be used to specify one or more directories that 
# contain include files that are not input files but should be processed by 
# the preprocessor.

INCLUDE_PATH           = 

# You can use the INCLUDE_FILE_PATTERNS tag to specify one or more wildcard 
# patterns (like *.h and *.hpp) to filter out the header-files in the 
# directories. If left blank, the patterns specified with FILE_PATTERNS will 
# be used.

INCLUDE_FILE_PATTERNS  = 

# The PREDEFINED tag can be used to specify one or more macro names that 
# are defined before the preprocessor is started (similar to the -D option of 
# gcc). The argument of the tag is a list of macros of the form: name 
# or name=definition (no spaces). If the definition and the = are 
# omitted =1 is assumed.

PREDEFINED             = 

# If the MACRO_EXPANSION and EXPAND_ONLY_PREDEF tags are set to YES then 
# this tag can be used to specify a list of macro names that should be expanded. 
# The macro definition that is found in the sources will be used. 
# Use the PREDEFINED tag if you want to use a different macro definition.

EXPAND_AS_DEFINED      = 

# If the SKIP_FUNCTION_MACROS tag is set to YES (the default) then 
# doxygen's preprocessor will remove all function-like macros that are alone 
# on a line, have an all uppercase name, and do not end with a semicolon. Such 
# function macros are typically used for boiler-plate code, and will confuse the 
# parser if not removed.

SKIP_FUNCTION_MACROS   = YES

#---------------------------------------------------------------------------
# Configuration::addtions related to external references   
#---------------------------------------------------------------------------

# The TAGFILES option can be used to specify one or more tagfiles. 
# Optionally an initial location of the external documentation 
# can be added for each tagfile. The format of a tag file without 
# this location is as follows: 
#   TAGFILES = file1 file2 ... 
# Adding location for the tag files is done as follows: 
#   TAGFILES = file1=loc1 "file2 = loc2" ... 
# where "loc1" and "loc2" can be relative or absolute paths or 
# URLs. If a location is present for each tag, the installdox tool 
# does not have to be run to correct the links.
# Note that each tag file must have a unique name
# (where the name does NOT include the path)
# If a tag file is not located in the directory in which doxygen 
# is run, you must also specify the path to the tagfile here.

TAGFILES               = 

# When a file name is specified after GENERATE_TAGFILE, doxygen will create 
# a tag file that is based on the input files it reads.

GENERATE_TAGFILE       = 

# If the ALLEXTERNALS tag is set to YES all external classes will be listed 
# in the class index. If set to NO only the inherited external classes 
# will be listed.

ALLEXTERNALS           = NO

# If the EXTERNAL_GROUPS tag is set to YES all external groups will be listed 
# in the modules index. If set to NO, only the current project's groups will 
# be listed.

EXTERNAL_GROUPS        = YES

# The PERL_PATH should be the absolute path and name of the perl script 
# interpreter (i.e. the result of `which perl').

PERL_PATH              = /usr/bin/perl

#---------------------------------------------------------------------------
# Configuration options related to the dot tool   
#---------------------------------------------------------------------------

# If the CLASS_DIAGRAMS tag is set to YES (the default) Doxygen will 
# generate a inheritance diagram (in HTML, RTF and LaTeX) for classes with base or 
# super classes. Setting the tag to NO turns the diagrams off. Note that this 
# option is superseded by the HAVE_DOT option below. This is only a fallback. It is 
# recommended to install and use dot, since it yields more powerful graphs.

CLASS_DIAGRAMS         = YES

# If set to YES, the inheritance and collaboration graphs will hide 
# inheritance and usage relations if the target is undocumented 
# or is not a class.

HIDE_UNDOC_RELATIONS   = YES

# If you set the HAVE_DOT tag to YES then doxygen will assume the dot tool is 
# available from the path. This tool is part of Graphviz, a graph visualization 
# toolkit from AT&T and Lucent Bell Labs. The other options in this section 
# have no effect if this option is set to NO (the default)

HAVE_DOT               = @HAVE_DOT@

# If the CLASS_GRAPH and HAVE_DOT tags are set to YES then doxygen 
# will generate a graph for each documented class showing the direct and 
# indirect inheritance relations. Setting this tag to YES will force the 
# the CLASS_DIAGRAMS tag to NO.

CLASS_GRAPH            = YES

# If the COLLABORATION_GRAPH and HAVE_DOT tags are set to YES then doxygen 
# will generate a graph for each documented class showing the direct and 
# indirect implementation dependencies (inheritance, containment, and 
# class references variables) of the class with other documented classes.

COLLABORATION_GRAPH    = YES

# If the UML_LOOK tag is set to YES doxygen will generate inheritance and 
# collaboration diagrams in a style similar to the OMG's Unified Modeling 
# Language.

UML_LOOK               = NO

# If set to YES, the inheritance and collaboration graphs will show the 
# relations between templates and their instances.

TEMPLATE_RELATIONS     = NO

# If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDE_GRAPH, and HAVE_DOT 
# tags are set to YES then doxygen will generate a graph for each documented 
# file showing the direct and indirect include dependencies of the file with 
# other documented files.

INCLUDE_GRAPH          = YES

# If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDED_BY_GRAPH, and 
# HAVE_DOT tags are set to YES then doxygen will generate a graph for each 
# documented header file showing the documented files that directly or 
# indirectly include this file.

INCLUDED_BY_GRAPH      = YES

# If the CALL_GRAPH and HAVE_DOT tags are set to YES then doxygen will 
# generate a call dependency graph for every global function or class method. 
# Note that enabling this option will significantly increase the time of a run. 
# So in most cases it will be better to enable call graphs for selected 
# functions only using the \callgraph command.

CALL_GRAPH             = NO

# If the GRAPHICAL_HIERARCHY and HAVE_DOT tags are set to YES then doxygen 
# will graphical hierarchy of all classes instead of a textual one.

GRAPHICAL_HIERARCHY    = YES

# The DOT_IMAGE_FORMAT tag can be used to set the image format of the images 
# generated by dot. Possible values are png, jpg, or gif
# If left blank png will be used.

DOT_IMAGE_FORMAT       = png

# The tag DOT_PATH can be used to specify the path where the dot tool can be 
# found. If left blank, it is assumed the dot tool can be found on the path.

DOT_PATH               = @DOT_PATH@

# The DOTFILE_DIRS tag can be used to specify one or more directories that 
# contain dot files that are included in the documentation (see the 
# \dotfile command).

DOTFILE_DIRS           = 

# The MAX_DOT_GRAPH_WIDTH tag can be used to set the maximum allowed width 
# (in pixels) of the graphs generated by dot. If a graph becomes larger than 
# this value, doxygen will try to truncate the graph, so that it fits within 
# the specified constraint. Beware that most browsers cannot cope with very 
# large images.

MAX_DOT_GRAPH_WIDTH    = 1024

# The MAX_DOT_GRAPH_HEIGHT tag can be used to set the maximum allows height 
# (in pixels) of the graphs generated by dot. If a graph becomes larger than 
# this value, doxygen will try to truncate the graph, so that it fits within 
# the specified constraint. Beware that most browsers cannot cope with very 
# large images.

MAX_DOT_GRAPH_HEIGHT   = 1024

# The MAX_DOT_GRAPH_DEPTH tag can be used to set the maximum depth of the 
# graphs generated by dot. A depth value of 3 means that only nodes reachable 
# from the root by following a path via at most 3 edges will be shown. Nodes that 
# lay further from the root node will be omitted. Note that setting this option to 
# 1 or 2 may greatly reduce the computation time needed for large code bases. Also 
# note that a graph may be further truncated if the graph's image dimensions are 
# not sufficient to fit the graph (see MAX_DOT_GRAPH_WIDTH and MAX_DOT_GRAPH_HEIGHT). 
# If 0 is used for the depth value (the default), the graph is not depth-constrained.

MAX_DOT_GRAPH_DEPTH    = 0

# If the GENERATE_LEGEND tag is set to YES (the default) Doxygen will 
# generate a legend page explaining the meaning of the various boxes and 
# arrows in the dot generated graphs.

GENERATE_LEGEND        = YES

# If the DOT_CLEANUP tag is set to YES (the default) Doxygen will 
# remove the intermediate dot files that are used to generate 
# the various graphs.

DOT_CLEANUP            = YES

#---------------------------------------------------------------------------
# Configuration::addtions related to the search engine   
#---------------------------------------------------------------------------

# The SEARCHENGINE tag specifies whether or not a search engine should be 
# used. If set to NO the values of all tags below this one will be ignored.

SEARCHENGINE           = NO
mpqc-2.3.1/doc/footer.html0000644001335200001440000000036410161342716014767 0ustar  cljanssusers





Generated at $datetime for $projectname
$projectnumber using the documentation package Doxygen
$doxygenversion.






mpqc-2.3.1/doc/overview.dox0000644001335200001440000000301707333615130015163 0ustar  cljanssusers
/** \page overview Overview

The Scientific Computing toolkit (SC) provides C++ class libraries for
scientific computation.  Included are classes for managing memory, saving
and restoring the state of objects, reading objects from an input file,
parallel communication, matrix algebra, among others.

Class libraries supporting quantum chemistry applications are provided with
the full distribution of SC.  Also included is the Massively Parallel
Quantum Chemistry program (MPQC) which is built upon these libraries.

MPQC and SC are works-in-progress.  They are experimental codes that are
used to apply new computational approaches to problems in scientific
programming in general and, in particular, to quantum chemistry.  Thus,
this manual is incomplete.  Furthermore, some of the classes in the
distribution may be on the verge of obsolescence and others may be
unfinished work that are intended to provide new functionality in later
releases.

The development of SC has been driven by the development of the Massively
Parallel Quantum Chemistry (MPQC) program.  While, currently, MPQC and SC
are distributed together, the SC code is problem-domain independent.  For
example, the utility classes provided in src/lib/util do not require the
code in src/lib/math or src/lib/chemistry and the src/lib/math classes do
not require src/lib/chemistry.

MPQC and SC run on Unix compatible workstations (Intel/Linux, SGI/IRIX IBM
RS/6000), symmetric multi-processors (Intel/Linux, SGI/IRIX), and massively
parallel computers (IBM SP, Intel Paragon).

*/
mpqc-2.3.1/doc/sf_footer.html0000644001335200001440000000074010201603220015436 0ustar  cljanssusers





Generated at $datetime for $projectname
$projectnumber using the documentation package Doxygen
$doxygenversion.


These pages are hosted on
SourceForge.net






mpqc-2.3.1/doc/srctree.dox0000644001335200001440000001247707333615130014776 0ustar  cljanssusers/** \page srctree The Source Tree





bin
This directory mainly contains commands that
  are used to help with the compilation of SC.


lib/basis
The Gaussian basis set data files are in this
  directory.


lib/elisp
If you are an emacs user, some useful
  modes and C++ programming style specifications can be found
  here.


lib/perl
Perl modules that are used by the MPQC
  validation suite are found here.


src/lib/util/options
  
This contains the GetLongOpt command line argument parsing facility
  written by S. Manoharan, with some modifications.


src/lib/util/ref
  
This library provides memory management for objects.
  See \ref ref for more information.


src/lib/util/container
This library provides container
  classes.  Some of these classes are not very efficient and it is likely
  that they will be replaced by the C++ Standard Template Library (STL)
  when it is supported fully by more compilers.  If your C++ implementation
  supports the STL you can configure with the --enable-stl option
  to use STL containers in place of the containers provided by this
  library.


src/lib/util/misc
This contains a variety of independent
  classes that don't belong anywhere else.  Here one can find classes to
  assist with debugging, provide information about the execution
  environment, help make the output prettier, maintain detailed timing
  information, etc.


src/lib/util/class
This library provides base classes for
  classes that require meta-information about the class.  This
  meta-information includes the class name, meta-information about the
  parent class and derived classes, pointers to functions that can create
  instances of the class, and so on.  See \ref class
  for more information.


src/lib/util/keyval
This library provides classes that read
  keyword/value pairs from an input file.  See \ref keyval
  for more information.


src/lib/util/state
The state library provides a base class
  for persistent objects and classes to read and write these objects to a
  stream.  See \ref state for more information.


src/lib/util/group
This group library provides classes to
  utilize multiple processors of a parallel machine.  Message passing,
  distributed shared memory, and multi-threaded models are supported.
  See \ref group for more information.


src/lib/util/render
This library provides a standard
  interface to rendering packages.


src/lib/math/linpackd
This library contains double precision
  C versions of some of the linpack routines.


src/lib/math/scmat
This library defines an abstract matrix
  class and supplies concrete implementations of parallel replicated and
  distributed matrices.  See \ref scmat for more information.


src/lib/math/optimize
The optimize library provides classes
  to perform optimizations and base classes for objects that compute a
  scalar quantity as a function of several coordinates.


src/lib/math/isosurf
This library can be used to compute a
  triangulated approximation to an isosurface.


src/lib/math/symmetry
The symmetry library contains classes
  useful for describing point group symmetry.  See \ref symmetry
  for more information.


src/lib/chemistry/molecule
This library has classes to
  describe molecules and internal molecular coordinates. A base class for
  classes that map the molecular coordinates to an energy is provided to
  permit the optimization of the molecular coordinates.


src/lib/chemistry/solvent
 This code can be used to
  describe solvated molecules.


src/lib/chemistry/qc/basis
The basis library has classes
  that describe Gaussian basis sets and base classes for libraries that
  compute integrals involving these functions.


src/lib/chemistry/qc/oint3
This library is comprised of
  machine generated code that is only used by the intv3 library.


src/lib/chemistry/qc/intv3
The intv3 library computes
  integrals involving Gaussian basis functions.


src/lib/chemistry/qc/wfn
The wfn library contains base
  classes for classes that, given a molecule and a basis set, compute the
  energy and other properties of the molecule.


src/lib/chemistry/qc/scf
The scf library is used to compute
  self-consistent-field energies and gradients.  Specializations for
  Hartree-Fock theory are provided.


src/lib/chemistry/qc/dft
The dft library provides
  implementations of density functional theory energies and gradients.


src/lib/chemistry/qc/mbpt
This library computes second-order
  perturbation theory energies and gradients.


src/lib/chemistry/qc/psi
This provides an example of
  interfacing MPQC to an external quantum chemistry package.


src/bin/mpqc
The Massively Parallel Quantum Chemistry program
  is in this directory.  See \ref mpqc for more information.


src/bin/scls
This program lists the contents of files created
  by \ref state.  See \ref scls for more
  information.


src/bin/scpr
This program prints objects contained in files
  created by \ref state.  See \ref scpr for more
  information.




*/
mpqc-2.3.1/doc/top.dox0000644001335200001440000000203210167022237014112 0ustar  cljanssusers
/** \mainpage The Massively Parallel Quantum Chemistry Program (MPQC) and the Scientific Computing Toolkit (SC)

The Massively Parallel Quantum Chemistry program (MPQC) computes
the properties of molecules, ab initio, on a wide variety
of computer architectures.

The Scientific Computing toolkit (SC) provides C++ class libraries for
scientific computation.  Included are classes for managing memory, saving
and restoring the state of objects, reading objects from an input file,
parallel communication, matrix algebra, among others.


    
  
  •  \ref overview
  
  •  \ref download
  
  •  \ref compile



\section userref Command Reference

    
  
  •  \ref mpqc
  
  •  \ref mpqcrun
  
  •  \ref scpr
  
  •  \ref scls
  
  •  \ref molrender
  
  •  \ref sc-config
  
  •  \ref sc-libtool
  
  •  \ref sc-mkf77sym



\section develref Developer's Reference

    
  
  •  \ref develop
  
  •  \ref srctree
  
  •  \ref ref
  
  •  \ref class
  
  •  \ref state
  
  •  \ref keyval
  
  •  \ref group
  
  •  \ref scmat
  
  •  \ref symmetry



*/
mpqc-2.3.1/include/0000755001335200001440000000000010410320727013451 5ustar  cljanssusersmpqc-2.3.1/include/FlexLexer.h0000644001335200001440000001400710161342716015527 0ustar  cljanssusers// -*-C++-*-
// FlexLexer.h -- define interfaces for lexical analyzer classes generated
// by flex

// Copyright (c) 1993 The Regents of the University of California.
// All rights reserved.
//
// This code is derived from software contributed to Berkeley by
// Kent Williams and Tom Epperly.
//
//  Redistribution and use in source and binary forms, with or without
//  modification, are permitted provided that the following conditions
//  are met:

//  1. Redistributions of source code must retain the above copyright
//  notice, this list of conditions and the following disclaimer.
//  2. Redistributions in binary form must reproduce the above copyright
//  notice, this list of conditions and the following disclaimer in the
//  documentation and/or other materials provided with the distribution.

//  Neither the name of the University nor the names of its contributors
//  may be used to endorse or promote products derived from this software
//  without specific prior written permission.

//  THIS SOFTWARE IS PROVIDED ``AS IS'' AND WITHOUT ANY EXPRESS OR
//  IMPLIED WARRANTIES, INCLUDING, WITHOUT LIMITATION, THE IMPLIED
//  WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
//  PURPOSE.

// This file defines FlexLexer, an abstract class which specifies the
// external interface provided to flex C++ lexer objects, and yyFlexLexer,
// which defines a particular lexer class.
//
// If you want to create multiple lexer classes, you use the -P flag
// to rename each yyFlexLexer to some other xxFlexLexer.  You then
// include  in your other sources once per lexer class:
//
//	#undef yyFlexLexer
//	#define yyFlexLexer xxFlexLexer
//	#include 
//
//	#undef yyFlexLexer
//	#define yyFlexLexer zzFlexLexer
//	#include 
//	...

#ifndef __FLEX_LEXER_H
// Never included before - need to define base class.
#define __FLEX_LEXER_H

#include 
#  ifndef FLEX_STD
#    define FLEX_STD std::
#  endif

extern "C++" {

struct yy_buffer_state;
typedef int yy_state_type;

class FlexLexer {
public:
	virtual ~FlexLexer()	{ }

	const char* YYText()	{ return yytext; }
	int YYLeng()		{ return yyleng; }

	virtual void
		yy_switch_to_buffer( struct yy_buffer_state* new_buffer ) = 0;
	virtual struct yy_buffer_state*
		yy_create_buffer( FLEX_STD istream* s, int size ) = 0;
	virtual void yy_delete_buffer( struct yy_buffer_state* b ) = 0;
	virtual void yyrestart( FLEX_STD istream* s ) = 0;

	virtual int yylex() = 0;

	// Call yylex with new input/output sources.
	int yylex( FLEX_STD istream* new_in, FLEX_STD ostream* new_out = 0 )
		{
		switch_streams( new_in, new_out );
		return yylex();
		}

	// Switch to new input/output streams.  A nil stream pointer
	// indicates "keep the current one".
	virtual void switch_streams( FLEX_STD istream* new_in = 0,
					FLEX_STD ostream* new_out = 0 ) = 0;

	int lineno() const		{ return yylineno; }

	int debug() const		{ return yy_flex_debug; }
	void set_debug( int flag )	{ yy_flex_debug = flag; }

protected:
	char* yytext;
	int yyleng;
	int yylineno;		// only maintained if you use %option yylineno
	int yy_flex_debug;	// only has effect with -d or "%option debug"
};

}
#endif

#if defined(yyFlexLexer) || ! defined(yyFlexLexerOnce)
// Either this is the first time through (yyFlexLexerOnce not defined),
// or this is a repeated include to define a different flavor of
// yyFlexLexer, as discussed in the flex man page.
#define yyFlexLexerOnce

extern "C++" {

class yyFlexLexer : public FlexLexer {
public:
	// arg_yyin and arg_yyout default to the cin and cout, but we
	// only make that assignment when initializing in yylex().
	yyFlexLexer( FLEX_STD istream* arg_yyin = 0, FLEX_STD ostream* arg_yyout = 0 );

	virtual ~yyFlexLexer();

	void yy_switch_to_buffer( struct yy_buffer_state* new_buffer );
	struct yy_buffer_state* yy_create_buffer( FLEX_STD istream* s, int size );
	void yy_delete_buffer( struct yy_buffer_state* b );
	void yyrestart( FLEX_STD istream* s );

    void yypush_buffer_state( struct yy_buffer_state* new_buffer );
    void yypop_buffer_state(void);

	virtual int yylex();
	virtual void switch_streams( FLEX_STD istream* new_in, FLEX_STD ostream* new_out );

protected:
	virtual int LexerInput( char* buf, int max_size );
	virtual void LexerOutput( const char* buf, int size );
	virtual void LexerError( const char* msg );

	void yyunput( int c, char* buf_ptr );
	int yyinput();

	void yy_load_buffer_state();
	void yy_init_buffer( struct yy_buffer_state* b, FLEX_STD istream* s );
	void yy_flush_buffer( struct yy_buffer_state* b );

	int yy_start_stack_ptr;
	int yy_start_stack_depth;
	int* yy_start_stack;

	void yy_push_state( int new_state );
	void yy_pop_state();
	int yy_top_state();

	yy_state_type yy_get_previous_state();
	yy_state_type yy_try_NUL_trans( yy_state_type current_state );
	int yy_get_next_buffer();

	FLEX_STD istream* yyin;	// input source for default LexerInput
	FLEX_STD ostream* yyout;	// output sink for default LexerOutput

	// yy_hold_char holds the character lost when yytext is formed.
	char yy_hold_char;

	// Number of characters read into yy_ch_buf.
	int yy_n_chars;

	// Points to current character in buffer.
	char* yy_c_buf_p;

	int yy_init;		// whether we need to initialize
	int yy_start;		// start state number

	// Flag which is used to allow yywrap()'s to do buffer switches
	// instead of setting up a fresh yyin.  A bit of a hack ...
	int yy_did_buffer_switch_on_eof;


    size_t yy_buffer_stack_top; /**< index of top of stack. */
    size_t yy_buffer_stack_max; /**< capacity of stack. */
    struct yy_buffer_state ** yy_buffer_stack; /**< Stack as an array. */
    void yyensure_buffer_stack(void);

	// The following are not always needed, but may be depending
	// on use of certain flex features (like REJECT or yymore()).

	yy_state_type yy_last_accepting_state;
	char* yy_last_accepting_cpos;

	yy_state_type* yy_state_buf;
	yy_state_type* yy_state_ptr;

	char* yy_full_match;
	int* yy_full_state;
	int yy_full_lp;

	int yy_lp;
	int yy_looking_for_trail_begin;

	int yy_more_flag;
	int yy_more_len;
	int yy_more_offset;
	int yy_prev_more_offset;
};

}

#endif
mpqc-2.3.1/lib/0000755001335200001440000000000010410320727012574 5ustar  cljanssusersmpqc-2.3.1/lib/autoconf/0000755001335200001440000000000010410320727014412 5ustar  cljanssusersmpqc-2.3.1/lib/autoconf/acinclude.m40000644001335200001440000000165707620332024016616 0ustar  cljanssusersdnl @synopsis AC_DEFINE_DIR(VARNAME, DIR [, DESCRIPTION])
dnl
dnl This macro _AC_DEFINEs VARNAME to the expansion of the DIR
dnl variable, taking care of fixing up ${prefix} and such.
dnl
dnl Note that the 3 argument form is only supported with autoconf 2.13 and
dnl later (i.e. only where _AC_DEFINE supports 3 arguments).
dnl
dnl Examples:
dnl
dnl    AC_DEFINE_DIR(DATADIR, datadir)
dnl    AC_DEFINE_DIR(PROG_PATH, bindir, [Location of installed binaries])
dnl
dnl @version $Id: acinclude.m4,v 1.3 2003/02/06 01:02:12 cljanss Exp $
dnl @author Guido Draheim , original by Alexandre Oliva

AC_DEFUN([AC_DEFINE_DIR], [
  test "x$prefix" = xNONE && prefix="$ac_default_prefix"
  test "x$exec_prefix" = xNONE && exec_prefix='${prefix}'
  ac_define_dir=`eval echo [$]$2`
  ac_define_dir=`eval echo [$]ac_define_dir`
  ifelse($3, ,
    AC_DEFINE_UNQUOTED($1, "$ac_define_dir"),
    AC_DEFINE_UNQUOTED($1, "$ac_define_dir", $3))
])

mpqc-2.3.1/lib/autoconf/cca.m40000644001335200001440000001561310231752707015420 0ustar  cljanssusersdnl AC_CHECK_CCA()
dnl detects the cca tools environment
dnl author: Joseph Kenny, jpkenny@sandia.gov
dnl
dnl predefined variables:
dnl   CCAFE_CONFIG        full path to ccafe-config (optional)
dnl   ENABLE_PYTHON       enable python bindings (yes/no)
dnl
dnl output variables:
dnl   CCAFE_CONFIG CCAFE_INCLUDE CCAFE_LIB CCAFE_SHARE CCAFE_BIN
dnl   CCAFE_MPI_ENABLE CCAFE_MPI_INCLUDE CCAFE_MPI_LIB CCAFE_MPI_BIN
dnl   CCA_SPEC_BABEL_CONFIG CCA_SPEC_BABEL_INCLUDE
dnl   CCA_SPEC_BABEL_LIB CCA_SPEC_BABEL_SHARE
dnl   CCA_SPEC_CLASSIC_CONFIG CCA_SPEC_CLASSIC_INCLUDE
dnl   CCA_SPEC_CLASSIC_LIB CCA_SPEC_CLASSIC_SHARE
dnl   BABEL_CONFIG BABEL_INCLUDE BABEL_LIB BABEL_SHARE BABEL_BIN
dnl   BABEL_CC BABEL_CFLAGS BABEL_CXX BABEL_CXXFLAGS
dnl   BABEL_LIBTOOL
dnl   BABEL_PYTHON_ENABLE CCAFE_PYTHON_ENABLE
dnl   BABEL_PYTHON BABEL_PYTHON_VERSION
dnl   BABEL_PYTHON_LIB BABEL_PYTHON_INCLUDE

AC_DEFUN([AC_CHECK_CCA],[

  # ccaffeine gives us everything else
  AC_ARG_WITH(ccafe-config,
  [  --with-ccafe-config     path to the ccafe-config script.],
  [ CCAFE_CONFIG=$withval ],
  [ if test -z $CCAFE_CONFIG || test ! -x $CCAFE_CONFIG; then
      AC_PATH_PROG(CCAFE_CONFIG,ccafe-config,"not-found")
    fi
  ]
  )
  if ! test -x $CCAFE_CONFIG; then
    AC_MSG_ERROR([ccaffeine not found, use --with-ccafe-config])
  fi
  CCAFE_INCLUDE=`$CCAFE_CONFIG --var CCAFE_pkgincludedir`
  CCAFE_LIB=`$CCAFE_CONFIG --var CCAFE_pkglibdir`
  CCAFE_SHARE=`$CCAFE_CONFIG --var CCAFE_pkgdatadir`
  CCAFE_BIN=`$CCAFE_CONFIG --var CCAFE_bindir`
  AC_SUBST(CCAFE_CONFIG)
  AC_SUBST(CCAFE_INCLUDE)
  AC_SUBST(CCAFE_LIB)
  AC_SUBST(CCAFE_SHARE)
  AC_SUBST(CCAFE_BIN)

  # check for cca-spec-babel
  CCA_SPEC_BABEL_CONFIG=`$CCAFE_CONFIG --var CCAFE_CCA_SPEC_BABEL_CONFIG`
  if test -z $CCA_SPEC_BABEL_CONFIG || ! test -x $CCA_SPEC_BABEL_CONFIG; then
    AC_MSG_ERROR([can't find cca-spec-babel-config])
  fi
  CCA_SPEC_BABEL_INCLUDE=`$CCA_SPEC_BABEL_CONFIG --var CCASPEC_pkgincludedir`
  CCA_SPEC_BABEL_LIB=`$CCA_SPEC_BABEL_CONFIG --var CCASPEC_pkglibdir`
  CCA_SPEC_BABEL_SHARE=`$CCA_SPEC_BABEL_CONFIG --var CCASPEC_pkgdatadir`
  AC_SUBST(CCA_SPEC_BABEL_CONFIG)
  AC_SUBST(CCA_SPEC_BABEL_INCLUDE)
  AC_SUBST(CCA_SPEC_BABEL_LIB)
  AC_SUBST(CCA_SPEC_BABEL_SHARE)

  # check for cca-spec-classic
  CCA_SPEC_CLASSIC_ROOT=`$CCAFE_CONFIG --var CCAFE_CLASSIC_CCA_ROOT`
  CCA_SPEC_CLASSIC_CONFIG="$CCA_SPEC_CLASSIC_ROOT/bin/cca-spec-classic-config"
  if test -z $CCA_SPEC_CLASSIC_CONFIG || test ! -e $CCA_SPEC_CLASSIC_CONFIG; then
    AC_MSG_ERROR([can't find cca-spec-classic-config])
  fi
  CCA_SPEC_CLASSIC_INCLUDE=`$CCA_SPEC_CLASSIC_CONFIG --var CLASSIC_pkgincludedir`
  CCA_SPEC_CLASSIC_LIB=`$CCA_SPEC_CLASSIC_CONFIG --var CLASSIC_pkglibdir`
  CCA_SPEC_CLASSIC_SHARE=`$CCA_SPEC_CLASSIC_CONFIG --var CLASSIC_pkgdatadir`
  AC_SUBST(CCA_SPEC_CLASSIC_CONFIG)
  AC_SUBST(CCA_SPEC_CLASSIC_INCLUDE)
  AC_SUBST(CCA_SPEC_CLASSIC_LIB)
  AC_SUBST(CCA_SPEC_CLASSIC_SHARE)

  # check for babel
  BABEL_CONFIG=`$CCA_SPEC_BABEL_CONFIG --var CCASPEC_BABEL_BABEL_CONFIG`
  if test ! -x $BABEL_CONFIG; then
    AC_MSG_ERROR([can't find babel-config])
  fi
  BABEL_INCLUDE=`$BABEL_CONFIG --includedir`
  BABEL_LIB=`$BABEL_CONFIG --libdir`
  BABEL_SHARE=`$BABEL_CONFIG --datadir`
  BABEL_BIN=`$BABEL_CONFIG --bindir`
  AC_SUBST(BABEL_CONFIG)
  AC_SUBST(BABEL_INCLUDE)
  AC_SUBST(BABEL_LIB)
  AC_SUBST(BABEL_SHARE)
  AC_SUBST(BABEL_BIN)

  # check for babel compilers
  BABEL_CC=`$BABEL_CONFIG --query-var=CC`
  BABEL_CFLAGS=`$BABEL_CONFIG --query-var=CFLAGS`
  BABEL_CXX=`$BABEL_CONFIG --query-var=CXX`
  BABEL_CXXFLAGS=`$BABEL_CONFIG --query-var=CXXFLAGS`
  AC_SUBST(BABEL_CC)
  AC_SUBST(BABEL_CFLAGS)
  AC_SUBST(BABEL_CXX)
  AC_SUBST(BABEL_CXXFLAGS)

  # might as well use babel's libtool
  BABEL_BIN=`$BABEL_CONFIG --bindir`
  BABEL_LIBTOOL=$BABEL_BIN/babel-libtool
  if test -z $BABEL_LIBTOOL || ! test -x $BABEL_LIBTOOL; then
    AC_MSG_ERROR([can't find babel-libtool])
  fi
  AC_SUBST(BABEL_LIBTOOL)

  # check mpi configuration
  CCAFE_MPI_INCLUDE=`$CCAFE_CONFIG --var CCAFE_MPI_INC`
  CCAFE_MPI_LIB=`$CCAFE_CONFIG --var CCAFE_MPI_LIBDIR`
  CCAFE_MPI_BIN=`$CCAFE_CONFIG --var CCAFE_MPI_BIN`
  if test -z "$CCAFE_MPI_INCLUDE"; then
    CCAFE_MPI_ENABLE="no"
    AC_MSG_WARN([Ccaffeine not configured for MPI])
  else
   CCAFE_MPI_ENABLE="yes"
   CCAFE_MPI_INCLUDE=`echo $CCAFE_MPI_INCLUDE | sed 's/^\-I//'`
  fi
  AC_SUBST(CCAFE_MPI_ENABLE)
  AC_SUBST(CCAFE_MPI_INCLUDE)
  AC_SUBST(CCAFE_MPI_LIB)
  AC_SUBST(CCAFE_MPI_BIN)

  if test $ENABLE_PYTHON == "yes"; then
    # check for babel python
    BABEL_PYTHON_ENABLE=`$BABEL_CONFIG --query-var=SUPPORT_PYTHON`
    if test $BABEL_PYTHON_ENABLE == "false"; then
      AC_MSG_ERROR([Babel not properly configured for python])
    fi
    # check that ccafe is configured for python
    if ! test -d $CCAFE_ROOT/lib/python$PYTHON_VERSION/site-packages/ccaffeine; then
      AC_MSG_ERROR([Ccaffeine not properly configured for Python])
    else
      CCAFE_PYTHON_ENABLE="yes"
    fi
    BABEL_PYTHON=`$BABEL_CONFIG --query-var=WHICH_PYTHON`
    BABEL_PYTHON_VERSION=`$BABEL_CONFIG --query-var=PYTHON_VERSION`
    BABEL_PYTHON_LIB=`$BABEL_CONFIG --query-var=PYTHONLIB`/site-packages
    BABEL_PYTHON_INCLUDE=`$BABEL_CONFIG --query-var=PYTHONINC`
    AC_SUBST(BABEL_PYTHON)
    AC_SUBST(BABEL_PYTHON_VERSION)
    AC_SUBST(BABEL_PYTHON_LIB)
    AC_SUBST(BABEL_PYTHON_INCLUDE)
  else
    BABEL_PYTHON_ENABLE="no"
    CCAFE_PYTHON_ENABLE="no"
  fi

  echo -e "\nCCA Tools Configuration:"
  echo -e "---------------------------------------------------------------"
  echo -e "ccafe config:\n  $CCAFE_CONFIG"
  echo -e "ccafe include:\n  $CCAFE_INCLUDE"
  echo -e "ccafe lib:\n  $CCAFE_LIB"
  echo -e "ccafe share:\n  $CCAFE_SHARE"
  echo -e "ccafe bin:\n  $CCAFE_BIN"
  echo -e "ccafe python enabled:\n  $CCAFE_PYTHON_ENABLE"
  echo -e "ccafe mpi enabled\n  $CCAFE_MPI_ENABLE"
  if test $CCAFE_MPI_ENABLE == "yes"; then
    echo -e "ccafe mpi include:\n  $CCAFE_MPI_INCLUDE"
    echo -e "ccafe mpi lib:\n  $CCAFE_MPI_LIB"
    echo -e "ccafe mpi bin:\n  $CCAFE_MPI_BIN"
  fi
  echo -e "cca-spec-babel-config:\n $CCA_SPEC_BABEL_CONFIG"
  echo -e "cca-spec-babel include:\n  $CCA_SPEC_BABEL_INCLUDE"
  echo -e "cca-spec-babel lib:\n  $CCA_SPEC_BABEL_LIB"
  echo -e "cca-spec-babel share:\n  $CCA_SPEC_BABEL_SHARE"
  echo -e "cca-spec-classic-config:\n  $CCA_SPEC_CLASSIC_CONFIG"
  echo -e "cca-spec-classic include:\n  $CCA_SPEC_CLASSIC_INCLUDE"
  echo -e "cca-spec-classic lib:\n  $CCA_SPEC_CLASSIC_LIB"
  echo -e "cca-spec-classic share:\n  $CCA_SPEC_CLASSIC_SHARE"
  echo -e "babel-config:\n  $BABEL_CONFIG"
  echo -e "babel include:\n  $BABEL_INCLUDE"
  echo -e "babel lib:\n  $BABEL_LIB"
  echo -e "babel share:\n  $BABEL_SHARE"
  echo -e "babel bin:\n  $BABEL_BIN"
  echo -e "babel C compiler:\n  $BABEL_CC"
  echo -e "babel C++ compiler:\n  $BABEL_CXX"
  echo -e "babel CFLAGS:\n  $BABEL_CFLAGS"
  echo -e "babel CXXFLAGS:\n  $BABEL_CXXFLAGS"
  echo -e "babel libtool:\n  $BABEL_LIBTOOL"
  echo -e "babel python enabled:\n  $BABEL_PYTHON_ENABLE\n"

])

mpqc-2.3.1/lib/autoconf/libtool.m40000644001335200001440000070750510405324461016341 0ustar  cljanssusers# libtool.m4 - Configure libtool for the host system. -*-Autoconf-*-
## Copyright 1996, 1997, 1998, 1999, 2000, 2001, 2003, 2004, 2005
## Free Software Foundation, Inc.
## Originally by Gordon Matzigkeit , 1996
##
## This file is free software; the Free Software Foundation gives
## unlimited permission to copy and/or distribute it, with or without
## modifications, as long as this notice is preserved.

# serial 48 AC_PROG_LIBTOOL


# AC_PROVIDE_IFELSE(MACRO-NAME, IF-PROVIDED, IF-NOT-PROVIDED)
# -----------------------------------------------------------
# If this macro is not defined by Autoconf, define it here.
m4_ifdef([AC_PROVIDE_IFELSE],
         [],
         [m4_define([AC_PROVIDE_IFELSE],
	         [m4_ifdef([AC_PROVIDE_$1],
		           [$2], [$3])])])


# AC_PROG_LIBTOOL
# ---------------
AC_DEFUN([AC_PROG_LIBTOOL],
[AC_REQUIRE([_AC_PROG_LIBTOOL])dnl
dnl If AC_PROG_CXX has already been expanded, run AC_LIBTOOL_CXX
dnl immediately, otherwise, hook it in at the end of AC_PROG_CXX.
  AC_PROVIDE_IFELSE([AC_PROG_CXX],
    [AC_LIBTOOL_CXX],
    [define([AC_PROG_CXX], defn([AC_PROG_CXX])[AC_LIBTOOL_CXX
  ])])
dnl And a similar setup for Fortran 77 support
  AC_PROVIDE_IFELSE([AC_PROG_F77],
    [AC_LIBTOOL_F77],
    [define([AC_PROG_F77], defn([AC_PROG_F77])[AC_LIBTOOL_F77
])])

dnl Quote A][M_PROG_GCJ so that aclocal doesn't bring it in needlessly.
dnl If either AC_PROG_GCJ or A][M_PROG_GCJ have already been expanded, run
dnl AC_LIBTOOL_GCJ immediately, otherwise, hook it in at the end of both.
  AC_PROVIDE_IFELSE([AC_PROG_GCJ],
    [AC_LIBTOOL_GCJ],
    [AC_PROVIDE_IFELSE([A][M_PROG_GCJ],
      [AC_LIBTOOL_GCJ],
      [AC_PROVIDE_IFELSE([LT_AC_PROG_GCJ],
	[AC_LIBTOOL_GCJ],
      [ifdef([AC_PROG_GCJ],
	     [define([AC_PROG_GCJ], defn([AC_PROG_GCJ])[AC_LIBTOOL_GCJ])])
       ifdef([A][M_PROG_GCJ],
	     [define([A][M_PROG_GCJ], defn([A][M_PROG_GCJ])[AC_LIBTOOL_GCJ])])
       ifdef([LT_AC_PROG_GCJ],
	     [define([LT_AC_PROG_GCJ],
		defn([LT_AC_PROG_GCJ])[AC_LIBTOOL_GCJ])])])])
])])# AC_PROG_LIBTOOL


# _AC_PROG_LIBTOOL
# ----------------
AC_DEFUN([_AC_PROG_LIBTOOL],
[AC_REQUIRE([AC_LIBTOOL_SETUP])dnl
AC_BEFORE([$0],[AC_LIBTOOL_CXX])dnl
AC_BEFORE([$0],[AC_LIBTOOL_F77])dnl
AC_BEFORE([$0],[AC_LIBTOOL_GCJ])dnl

# This can be used to rebuild libtool when needed
LIBTOOL_DEPS="$ac_aux_dir/ltmain.sh"

# Always use our own libtool.
LIBTOOL='$(SHELL) $(top_builddir)/libtool'
AC_SUBST(LIBTOOL)dnl

# Prevent multiple expansion
define([AC_PROG_LIBTOOL], [])
])# _AC_PROG_LIBTOOL


# AC_LIBTOOL_SETUP
# ----------------
AC_DEFUN([AC_LIBTOOL_SETUP],
[AC_PREREQ(2.50)dnl
AC_REQUIRE([AC_ENABLE_SHARED])dnl
AC_REQUIRE([AC_ENABLE_STATIC])dnl
AC_REQUIRE([AC_ENABLE_FAST_INSTALL])dnl
AC_REQUIRE([AC_CANONICAL_HOST])dnl
AC_REQUIRE([AC_CANONICAL_BUILD])dnl
AC_REQUIRE([AC_PROG_CC])dnl
AC_REQUIRE([AC_PROG_LD])dnl
AC_REQUIRE([AC_PROG_LD_RELOAD_FLAG])dnl
AC_REQUIRE([AC_PROG_NM])dnl

AC_REQUIRE([AC_PROG_LN_S])dnl
AC_REQUIRE([AC_DEPLIBS_CHECK_METHOD])dnl
# Autoconf 2.13's AC_OBJEXT and AC_EXEEXT macros only works for C compilers!
AC_REQUIRE([AC_OBJEXT])dnl
AC_REQUIRE([AC_EXEEXT])dnl
dnl

AC_LIBTOOL_SYS_MAX_CMD_LEN
AC_LIBTOOL_SYS_GLOBAL_SYMBOL_PIPE
AC_LIBTOOL_OBJDIR

AC_REQUIRE([_LT_AC_SYS_COMPILER])dnl
_LT_AC_PROG_ECHO_BACKSLASH

case $host_os in
aix3*)
  # AIX sometimes has problems with the GCC collect2 program.  For some
  # reason, if we set the COLLECT_NAMES environment variable, the problems
  # vanish in a puff of smoke.
  if test "X${COLLECT_NAMES+set}" != Xset; then
    COLLECT_NAMES=
    export COLLECT_NAMES
  fi
  ;;
esac

# Sed substitution that helps us do robust quoting.  It backslashifies
# metacharacters that are still active within double-quoted strings.
Xsed='sed -e 1s/^X//'
[sed_quote_subst='s/\([\\"\\`$\\\\]\)/\\\1/g']

# Same as above, but do not quote variable references.
[double_quote_subst='s/\([\\"\\`\\\\]\)/\\\1/g']

# Sed substitution to delay expansion of an escaped shell variable in a
# double_quote_subst'ed string.
delay_variable_subst='s/\\\\\\\\\\\$/\\\\\\$/g'

# Sed substitution to avoid accidental globbing in evaled expressions
no_glob_subst='s/\*/\\\*/g'

# Constants:
rm="rm -f"

# Global variables:
default_ofile=libtool
can_build_shared=yes

# All known linkers require a `.a' archive for static linking (except MSVC,
# which needs '.lib').
libext=a
ltmain="$ac_aux_dir/ltmain.sh"
ofile="$default_ofile"
with_gnu_ld="$lt_cv_prog_gnu_ld"

AC_CHECK_TOOL(AR, ar, false)
AC_CHECK_TOOL(RANLIB, ranlib, :)
AC_CHECK_TOOL(STRIP, strip, :)

old_CC="$CC"
old_CFLAGS="$CFLAGS"

# Set sane defaults for various variables
test -z "$AR" && AR=ar
test -z "$AR_FLAGS" && AR_FLAGS=cru
test -z "$AS" && AS=as
test -z "$CC" && CC=cc
test -z "$LTCC" && LTCC=$CC
test -z "$LTCFLAGS" && LTCFLAGS=$CFLAGS
test -z "$DLLTOOL" && DLLTOOL=dlltool
test -z "$LD" && LD=ld
test -z "$LN_S" && LN_S="ln -s"
test -z "$MAGIC_CMD" && MAGIC_CMD=file
test -z "$NM" && NM=nm
test -z "$SED" && SED=sed
test -z "$OBJDUMP" && OBJDUMP=objdump
test -z "$RANLIB" && RANLIB=:
test -z "$STRIP" && STRIP=:
test -z "$ac_objext" && ac_objext=o

# Determine commands to create old-style static archives.
old_archive_cmds='$AR $AR_FLAGS $oldlib$oldobjs$old_deplibs'
old_postinstall_cmds='chmod 644 $oldlib'
old_postuninstall_cmds=

if test -n "$RANLIB"; then
  case $host_os in
  openbsd*)
    old_postinstall_cmds="$old_postinstall_cmds~\$RANLIB -t \$oldlib"
    ;;
  *)
    old_postinstall_cmds="$old_postinstall_cmds~\$RANLIB \$oldlib"
    ;;
  esac
  old_archive_cmds="$old_archive_cmds~\$RANLIB \$oldlib"
fi

_LT_CC_BASENAME([$compiler])

# Only perform the check for file, if the check method requires it
case $deplibs_check_method in
file_magic*)
  if test "$file_magic_cmd" = '$MAGIC_CMD'; then
    AC_PATH_MAGIC
  fi
  ;;
esac

AC_PROVIDE_IFELSE([AC_LIBTOOL_DLOPEN], enable_dlopen=yes, enable_dlopen=no)
AC_PROVIDE_IFELSE([AC_LIBTOOL_WIN32_DLL],
enable_win32_dll=yes, enable_win32_dll=no)

AC_ARG_ENABLE([libtool-lock],
    [AC_HELP_STRING([--disable-libtool-lock],
	[avoid locking (might break parallel builds)])])
test "x$enable_libtool_lock" != xno && enable_libtool_lock=yes

AC_ARG_WITH([pic],
    [AC_HELP_STRING([--with-pic],
	[try to use only PIC/non-PIC objects @<:@default=use both@:>@])],
    [pic_mode="$withval"],
    [pic_mode=default])
test -z "$pic_mode" && pic_mode=default

# Check if we have a version mismatch between libtool.m4 and ltmain.sh.
#
# Note:  This should be in AC_LIBTOOL_SETUP, _after_ $ltmain have been defined.
#        We also should do it _before_ AC_LIBTOOL_LANG_C_CONFIG that actually
#        calls AC_LIBTOOL_CONFIG and creates libtool.
#
_LT_VERSION_CHECK

# Use C for the default configuration in the libtool script
tagname=
AC_LIBTOOL_LANG_C_CONFIG
_LT_AC_TAGCONFIG
])# AC_LIBTOOL_SETUP


# _LT_VERSION_CHECK
# -----------------
AC_DEFUN([_LT_VERSION_CHECK],
[AC_MSG_CHECKING([for correct ltmain.sh version])
if test "x$ltmain" = "x" ; then
  AC_MSG_RESULT(no)
  AC_MSG_ERROR([

*** @<:@Gentoo@:>@ sanity check failed! ***
*** \$ltmain is not defined, please check the patch for consistency! ***
])
fi
gentoo_lt_version="1.5.22"
gentoo_ltmain_version=`sed -n '/^[[ 	]]*VERSION=/{s/^[[ 	]]*VERSION=//;p;q;}' "$ltmain"`
if test "x$gentoo_lt_version" != "x$gentoo_ltmain_version" ; then
  AC_MSG_RESULT(no)
  AC_MSG_ERROR([

*** @<:@Gentoo@:>@ sanity check failed! ***
*** libtool.m4 and ltmain.sh have a version mismatch! ***
*** (libtool.m4 = $gentoo_lt_version, ltmain.sh = $gentoo_ltmain_version) ***

Please run:

  libtoolize --copy --force

if appropriate, please contact the maintainer of this
package (or your distribution) for help.
])
else
  AC_MSG_RESULT(yes)
fi
])# _LT_VERSION_CHECK


# _LT_AC_SYS_COMPILER
# -------------------
AC_DEFUN([_LT_AC_SYS_COMPILER],
[AC_REQUIRE([AC_PROG_CC])dnl

# If no C compiler was specified, use CC.
LTCC=${LTCC-"$CC"}

# If no C compiler flags were specified, use CFLAGS.
LTCFLAGS=${LTCFLAGS-"$CFLAGS"}

# Allow CC to be a program name with arguments.
compiler=$CC
])# _LT_AC_SYS_COMPILER


# _LT_CC_BASENAME(CC)
# -------------------
# Calculate cc_basename.  Skip known compiler wrappers and cross-prefix.
AC_DEFUN([_LT_CC_BASENAME],
[for cc_temp in $1""; do
  case $cc_temp in
    compile | *[[\\/]]compile | ccache | *[[\\/]]ccache ) ;;
    distcc | *[[\\/]]distcc | purify | *[[\\/]]purify ) ;;
    \-*) ;;
    *) break;;
  esac
done
cc_basename=`$echo "X$cc_temp" | $Xsed -e 's%.*/%%' -e "s%^$host_alias-%%"`
])


# _LT_COMPILER_BOILERPLATE
# ------------------------
# Check for compiler boilerplate output or warnings with
# the simple compiler test code.
AC_DEFUN([_LT_COMPILER_BOILERPLATE],
[ac_outfile=conftest.$ac_objext
printf "$lt_simple_compile_test_code" >conftest.$ac_ext
eval "$ac_compile" 2>&1 >/dev/null | $SED '/^$/d; /^ *+/d' >conftest.err
_lt_compiler_boilerplate=`cat conftest.err`
$rm conftest*
])# _LT_COMPILER_BOILERPLATE


# _LT_LINKER_BOILERPLATE
# ----------------------
# Check for linker boilerplate output or warnings with
# the simple link test code.
AC_DEFUN([_LT_LINKER_BOILERPLATE],
[ac_outfile=conftest.$ac_objext
printf "$lt_simple_link_test_code" >conftest.$ac_ext
eval "$ac_link" 2>&1 >/dev/null | $SED '/^$/d; /^ *+/d' >conftest.err
_lt_linker_boilerplate=`cat conftest.err`
$rm conftest*
])# _LT_LINKER_BOILERPLATE


# _LT_AC_SYS_LIBPATH_AIX
# ----------------------
# Links a minimal program and checks the executable
# for the system default hardcoded library path. In most cases,
# this is /usr/lib:/lib, but when the MPI compilers are used
# the location of the communication and MPI libs are included too.
# If we don't find anything, use the default library path according
# to the aix ld manual.
AC_DEFUN([_LT_AC_SYS_LIBPATH_AIX],
[AC_LINK_IFELSE(AC_LANG_PROGRAM,[
aix_libpath=`dump -H conftest$ac_exeext 2>/dev/null | $SED -n -e '/Import File Strings/,/^$/ { /^0/ { s/^0  *\(.*\)$/\1/; p; }
}'`
# Check for a 64-bit object if we didn't find anything.
if test -z "$aix_libpath"; then aix_libpath=`dump -HX64 conftest$ac_exeext 2>/dev/null | $SED -n -e '/Import File Strings/,/^$/ { /^0/ { s/^0  *\(.*\)$/\1/; p; }
}'`; fi],[])
if test -z "$aix_libpath"; then aix_libpath="/usr/lib:/lib"; fi
])# _LT_AC_SYS_LIBPATH_AIX


# _LT_AC_SHELL_INIT(ARG)
# ----------------------
AC_DEFUN([_LT_AC_SHELL_INIT],
[ifdef([AC_DIVERSION_NOTICE],
	     [AC_DIVERT_PUSH(AC_DIVERSION_NOTICE)],
	 [AC_DIVERT_PUSH(NOTICE)])
$1
AC_DIVERT_POP
])# _LT_AC_SHELL_INIT


# _LT_AC_PROG_ECHO_BACKSLASH
# --------------------------
# Add some code to the start of the generated configure script which
# will find an echo command which doesn't interpret backslashes.
AC_DEFUN([_LT_AC_PROG_ECHO_BACKSLASH],
[_LT_AC_SHELL_INIT([
# Check that we are running under the correct shell.
SHELL=${CONFIG_SHELL-/bin/sh}

case X$ECHO in
X*--fallback-echo)
  # Remove one level of quotation (which was required for Make).
  ECHO=`echo "$ECHO" | sed 's,\\\\\[$]\\[$]0,'[$]0','`
  ;;
esac

echo=${ECHO-echo}
if test "X[$]1" = X--no-reexec; then
  # Discard the --no-reexec flag, and continue.
  shift
elif test "X[$]1" = X--fallback-echo; then
  # Avoid inline document here, it may be left over
  :
elif test "X`($echo '\t') 2>/dev/null`" = 'X\t' ; then
  # Yippee, $echo works!
  :
else
  # Restart under the correct shell.
  exec $SHELL "[$]0" --no-reexec ${1+"[$]@"}
fi

if test "X[$]1" = X--fallback-echo; then
  # used as fallback echo
  shift
  cat </dev/null 2>&1 && unset CDPATH

if test -z "$ECHO"; then
if test "X${echo_test_string+set}" != Xset; then
# find a string as large as possible, as long as the shell can cope with it
  for cmd in 'sed 50q "[$]0"' 'sed 20q "[$]0"' 'sed 10q "[$]0"' 'sed 2q "[$]0"' 'echo test'; do
    # expected sizes: less than 2Kb, 1Kb, 512 bytes, 16 bytes, ...
    if (echo_test_string=`eval $cmd`) 2>/dev/null &&
       echo_test_string=`eval $cmd` &&
       (test "X$echo_test_string" = "X$echo_test_string") 2>/dev/null
    then
      break
    fi
  done
fi

if test "X`($echo '\t') 2>/dev/null`" = 'X\t' &&
   echo_testing_string=`($echo "$echo_test_string") 2>/dev/null` &&
   test "X$echo_testing_string" = "X$echo_test_string"; then
  :
else
  # The Solaris, AIX, and Digital Unix default echo programs unquote
  # backslashes.  This makes it impossible to quote backslashes using
  #   echo "$something" | sed 's/\\/\\\\/g'
  #
  # So, first we look for a working echo in the user's PATH.

  lt_save_ifs="$IFS"; IFS=$PATH_SEPARATOR
  for dir in $PATH /usr/ucb; do
    IFS="$lt_save_ifs"
    if (test -f $dir/echo || test -f $dir/echo$ac_exeext) &&
       test "X`($dir/echo '\t') 2>/dev/null`" = 'X\t' &&
       echo_testing_string=`($dir/echo "$echo_test_string") 2>/dev/null` &&
       test "X$echo_testing_string" = "X$echo_test_string"; then
      echo="$dir/echo"
      break
    fi
  done
  IFS="$lt_save_ifs"

  if test "X$echo" = Xecho; then
    # We didn't find a better echo, so look for alternatives.
    if test "X`(print -r '\t') 2>/dev/null`" = 'X\t' &&
       echo_testing_string=`(print -r "$echo_test_string") 2>/dev/null` &&
       test "X$echo_testing_string" = "X$echo_test_string"; then
      # This shell has a builtin print -r that does the trick.
      echo='print -r'
    elif (test -f /bin/ksh || test -f /bin/ksh$ac_exeext) &&
	 test "X$CONFIG_SHELL" != X/bin/ksh; then
      # If we have ksh, try running configure again with it.
      ORIGINAL_CONFIG_SHELL=${CONFIG_SHELL-/bin/sh}
      export ORIGINAL_CONFIG_SHELL
      CONFIG_SHELL=/bin/ksh
      export CONFIG_SHELL
      exec $CONFIG_SHELL "[$]0" --no-reexec ${1+"[$]@"}
    else
      # Try using printf.
      echo='printf %s\n'
      if test "X`($echo '\t') 2>/dev/null`" = 'X\t' &&
	 echo_testing_string=`($echo "$echo_test_string") 2>/dev/null` &&
	 test "X$echo_testing_string" = "X$echo_test_string"; then
	# Cool, printf works
	:
      elif echo_testing_string=`($ORIGINAL_CONFIG_SHELL "[$]0" --fallback-echo '\t') 2>/dev/null` &&
	   test "X$echo_testing_string" = 'X\t' &&
	   echo_testing_string=`($ORIGINAL_CONFIG_SHELL "[$]0" --fallback-echo "$echo_test_string") 2>/dev/null` &&
	   test "X$echo_testing_string" = "X$echo_test_string"; then
	CONFIG_SHELL=$ORIGINAL_CONFIG_SHELL
	export CONFIG_SHELL
	SHELL="$CONFIG_SHELL"
	export SHELL
	echo="$CONFIG_SHELL [$]0 --fallback-echo"
      elif echo_testing_string=`($CONFIG_SHELL "[$]0" --fallback-echo '\t') 2>/dev/null` &&
	   test "X$echo_testing_string" = 'X\t' &&
	   echo_testing_string=`($CONFIG_SHELL "[$]0" --fallback-echo "$echo_test_string") 2>/dev/null` &&
	   test "X$echo_testing_string" = "X$echo_test_string"; then
	echo="$CONFIG_SHELL [$]0 --fallback-echo"
      else
	# maybe with a smaller string...
	prev=:

	for cmd in 'echo test' 'sed 2q "[$]0"' 'sed 10q "[$]0"' 'sed 20q "[$]0"' 'sed 50q "[$]0"'; do
	  if (test "X$echo_test_string" = "X`eval $cmd`") 2>/dev/null
	  then
	    break
	  fi
	  prev="$cmd"
	done

	if test "$prev" != 'sed 50q "[$]0"'; then
	  echo_test_string=`eval $prev`
	  export echo_test_string
	  exec ${ORIGINAL_CONFIG_SHELL-${CONFIG_SHELL-/bin/sh}} "[$]0" ${1+"[$]@"}
	else
	  # Oops.  We lost completely, so just stick with echo.
	  echo=echo
	fi
      fi
    fi
  fi
fi
fi

# Copy echo and quote the copy suitably for passing to libtool from
# the Makefile, instead of quoting the original, which is used later.
ECHO=$echo
if test "X$ECHO" = "X$CONFIG_SHELL [$]0 --fallback-echo"; then
   ECHO="$CONFIG_SHELL \\\$\[$]0 --fallback-echo"
fi

AC_SUBST(ECHO)
])])# _LT_AC_PROG_ECHO_BACKSLASH


# _LT_AC_LOCK
# -----------
AC_DEFUN([_LT_AC_LOCK],
[AC_ARG_ENABLE([libtool-lock],
    [AC_HELP_STRING([--disable-libtool-lock],
	[avoid locking (might break parallel builds)])])
test "x$enable_libtool_lock" != xno && enable_libtool_lock=yes

# Some flags need to be propagated to the compiler or linker for good
# libtool support.
case $host in
ia64-*-hpux*)
  # Find out which ABI we are using.
  echo 'int i;' > conftest.$ac_ext
  if AC_TRY_EVAL(ac_compile); then
    case `/usr/bin/file conftest.$ac_objext` in
    *ELF-32*)
      HPUX_IA64_MODE="32"
      ;;
    *ELF-64*)
      HPUX_IA64_MODE="64"
      ;;
    esac
  fi
  rm -rf conftest*
  ;;
*-*-irix6*)
  # Find out which ABI we are using.
  echo '[#]line __oline__ "configure"' > conftest.$ac_ext
  if AC_TRY_EVAL(ac_compile); then
   if test "$lt_cv_prog_gnu_ld" = yes; then
    case `/usr/bin/file conftest.$ac_objext` in
    *32-bit*)
      LD="${LD-ld} -melf32bsmip"
      ;;
    *N32*)
      LD="${LD-ld} -melf32bmipn32"
      ;;
    *64-bit*)
      LD="${LD-ld} -melf64bmip"
      ;;
    esac
   else
    case `/usr/bin/file conftest.$ac_objext` in
    *32-bit*)
      LD="${LD-ld} -32"
      ;;
    *N32*)
      LD="${LD-ld} -n32"
      ;;
    *64-bit*)
      LD="${LD-ld} -64"
      ;;
    esac
   fi
  fi
  rm -rf conftest*
  ;;

x86_64-*linux*|ppc*-*linux*|powerpc*-*linux*|s390*-*linux*|sparc*-*linux*)
  # Find out which ABI we are using.
  echo 'int i;' > conftest.$ac_ext
  if AC_TRY_EVAL(ac_compile); then
    case `/usr/bin/file conftest.o` in
    *32-bit*)
      case $host in
        x86_64-*linux*)
          LD="${LD-ld} -m elf_i386"
          ;;
        ppc64-*linux*|powerpc64-*linux*)
          LD="${LD-ld} -m elf32ppclinux"
          ;;
        s390x-*linux*)
          LD="${LD-ld} -m elf_s390"
          ;;
        sparc64-*linux*)
          LD="${LD-ld} -m elf32_sparc"
          ;;
      esac
      ;;
    *64-bit*)
      case $host in
        x86_64-*linux*)
          LD="${LD-ld} -m elf_x86_64"
          ;;
        ppc*-*linux*|powerpc*-*linux*)
          LD="${LD-ld} -m elf64ppc"
          ;;
        s390*-*linux*)
          LD="${LD-ld} -m elf64_s390"
          ;;
        sparc*-*linux*)
          LD="${LD-ld} -m elf64_sparc"
          ;;
      esac
      ;;
    esac
  fi
  rm -rf conftest*
  ;;

*-*-sco3.2v5*)
  # On SCO OpenServer 5, we need -belf to get full-featured binaries.
  SAVE_CFLAGS="$CFLAGS"
  CFLAGS="$CFLAGS -belf"
  AC_CACHE_CHECK([whether the C compiler needs -belf], lt_cv_cc_needs_belf,
    [AC_LANG_PUSH(C)
     AC_TRY_LINK([],[],[lt_cv_cc_needs_belf=yes],[lt_cv_cc_needs_belf=no])
     AC_LANG_POP])
  if test x"$lt_cv_cc_needs_belf" != x"yes"; then
    # this is probably gcc 2.8.0, egcs 1.0 or newer; no need for -belf
    CFLAGS="$SAVE_CFLAGS"
  fi
  ;;
sparc*-*solaris*)
  # Find out which ABI we are using.
  echo 'int i;' > conftest.$ac_ext
  if AC_TRY_EVAL(ac_compile); then
    case `/usr/bin/file conftest.o` in
    *64-bit*)
      case $lt_cv_prog_gnu_ld in
      yes*) LD="${LD-ld} -m elf64_sparc" ;;
      *)    LD="${LD-ld} -64" ;;
      esac
      ;;
    esac
  fi
  rm -rf conftest*
  ;;

AC_PROVIDE_IFELSE([AC_LIBTOOL_WIN32_DLL],
[*-*-cygwin* | *-*-mingw* | *-*-pw32*)
  AC_CHECK_TOOL(DLLTOOL, dlltool, false)
  AC_CHECK_TOOL(AS, as, false)
  AC_CHECK_TOOL(OBJDUMP, objdump, false)
  ;;
  ])
esac

need_locks="$enable_libtool_lock"

])# _LT_AC_LOCK


# AC_LIBTOOL_COMPILER_OPTION(MESSAGE, VARIABLE-NAME, FLAGS,
#		[OUTPUT-FILE], [ACTION-SUCCESS], [ACTION-FAILURE])
# ----------------------------------------------------------------
# Check whether the given compiler option works
AC_DEFUN([AC_LIBTOOL_COMPILER_OPTION],
[AC_REQUIRE([LT_AC_PROG_SED])
AC_CACHE_CHECK([$1], [$2],
  [$2=no
  ifelse([$4], , [ac_outfile=conftest.$ac_objext], [ac_outfile=$4])
   printf "$lt_simple_compile_test_code" > conftest.$ac_ext
   lt_compiler_flag="$3"
   # Insert the option either (1) after the last *FLAGS variable, or
   # (2) before a word containing "conftest.", or (3) at the end.
   # Note that $ac_compile itself does not contain backslashes and begins
   # with a dollar sign (not a hyphen), so the echo should work correctly.
   # The option is referenced via a variable to avoid confusing sed.
   lt_compile=`echo "$ac_compile" | $SED \
   -e 's:.*FLAGS}\{0,1\} :&$lt_compiler_flag :; t' \
   -e 's: [[^ ]]*conftest\.: $lt_compiler_flag&:; t' \
   -e 's:$: $lt_compiler_flag:'`
   (eval echo "\"\$as_me:__oline__: $lt_compile\"" >&AS_MESSAGE_LOG_FD)
   (eval "$lt_compile" 2>conftest.err)
   ac_status=$?
   cat conftest.err >&AS_MESSAGE_LOG_FD
   echo "$as_me:__oline__: \$? = $ac_status" >&AS_MESSAGE_LOG_FD
   if (exit $ac_status) && test -s "$ac_outfile"; then
     # The compiler can only warn and ignore the option if not recognized
     # So say no if there are warnings other than the usual output.
     $echo "X$_lt_compiler_boilerplate" | $Xsed -e '/^$/d' >conftest.exp
     $SED '/^$/d; /^ *+/d' conftest.err >conftest.er2
     if test ! -s conftest.er2 || diff conftest.exp conftest.er2 >/dev/null; then
       $2=yes
     fi
   fi
   $rm conftest*
])

if test x"[$]$2" = xyes; then
    ifelse([$5], , :, [$5])
else
    ifelse([$6], , :, [$6])
fi
])# AC_LIBTOOL_COMPILER_OPTION


# AC_LIBTOOL_LINKER_OPTION(MESSAGE, VARIABLE-NAME, FLAGS,
#                          [ACTION-SUCCESS], [ACTION-FAILURE])
# ------------------------------------------------------------
# Check whether the given compiler option works
AC_DEFUN([AC_LIBTOOL_LINKER_OPTION],
[AC_CACHE_CHECK([$1], [$2],
  [$2=no
   save_LDFLAGS="$LDFLAGS"
   LDFLAGS="$LDFLAGS $3"
   printf "$lt_simple_link_test_code" > conftest.$ac_ext
   if (eval $ac_link 2>conftest.err) && test -s conftest$ac_exeext; then
     # The linker can only warn and ignore the option if not recognized
     # So say no if there are warnings
     if test -s conftest.err; then
       # Append any errors to the config.log.
       cat conftest.err 1>&AS_MESSAGE_LOG_FD
       $echo "X$_lt_linker_boilerplate" | $Xsed -e '/^$/d' > conftest.exp
       $SED '/^$/d; /^ *+/d' conftest.err >conftest.er2
       if diff conftest.exp conftest.er2 >/dev/null; then
         $2=yes
       fi
     else
       $2=yes
     fi
   fi
   $rm conftest*
   LDFLAGS="$save_LDFLAGS"
])

if test x"[$]$2" = xyes; then
    ifelse([$4], , :, [$4])
else
    ifelse([$5], , :, [$5])
fi
])# AC_LIBTOOL_LINKER_OPTION


# AC_LIBTOOL_SYS_MAX_CMD_LEN
# --------------------------
AC_DEFUN([AC_LIBTOOL_SYS_MAX_CMD_LEN],
[# find the maximum length of command line arguments
AC_MSG_CHECKING([the maximum length of command line arguments])
AC_CACHE_VAL([lt_cv_sys_max_cmd_len], [dnl
  i=0
  teststring="ABCD"

  case $build_os in
  msdosdjgpp*)
    # On DJGPP, this test can blow up pretty badly due to problems in libc
    # (any single argument exceeding 2000 bytes causes a buffer overrun
    # during glob expansion).  Even if it were fixed, the result of this
    # check would be larger than it should be.
    lt_cv_sys_max_cmd_len=12288;    # 12K is about right
    ;;

  gnu*)
    # Under GNU Hurd, this test is not required because there is
    # no limit to the length of command line arguments.
    # Libtool will interpret -1 as no limit whatsoever
    lt_cv_sys_max_cmd_len=-1;
    ;;

  cygwin* | mingw*)
    # On Win9x/ME, this test blows up -- it succeeds, but takes
    # about 5 minutes as the teststring grows exponentially.
    # Worse, since 9x/ME are not pre-emptively multitasking,
    # you end up with a "frozen" computer, even though with patience
    # the test eventually succeeds (with a max line length of 256k).
    # Instead, let's just punt: use the minimum linelength reported by
    # all of the supported platforms: 8192 (on NT/2K/XP).
    lt_cv_sys_max_cmd_len=8192;
    ;;

  amigaos*)
    # On AmigaOS with pdksh, this test takes hours, literally.
    # So we just punt and use a minimum line length of 8192.
    lt_cv_sys_max_cmd_len=8192;
    ;;

  netbsd* | freebsd* | openbsd* | darwin* | dragonfly*)
    # This has been around since 386BSD, at least.  Likely further.
    if test -x /sbin/sysctl; then
      lt_cv_sys_max_cmd_len=`/sbin/sysctl -n kern.argmax`
    elif test -x /usr/sbin/sysctl; then
      lt_cv_sys_max_cmd_len=`/usr/sbin/sysctl -n kern.argmax`
    else
      lt_cv_sys_max_cmd_len=65536	# usable default for all BSDs
    fi
    # And add a safety zone
    lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \/ 4`
    lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \* 3`
    ;;

  interix*)
    # We know the value 262144 and hardcode it with a safety zone (like BSD)
    lt_cv_sys_max_cmd_len=196608
    ;;

  osf*)
    # Dr. Hans Ekkehard Plesser reports seeing a kernel panic running configure
    # due to this test when exec_disable_arg_limit is 1 on Tru64. It is not
    # nice to cause kernel panics so lets avoid the loop below.
    # First set a reasonable default.
    lt_cv_sys_max_cmd_len=16384
    #
    if test -x /sbin/sysconfig; then
      case `/sbin/sysconfig -q proc exec_disable_arg_limit` in
        *1*) lt_cv_sys_max_cmd_len=-1 ;;
      esac
    fi
    ;;
  sco3.2v5*)
    lt_cv_sys_max_cmd_len=102400
    ;;
  sysv5* | sco5v6* | sysv4.2uw2*)
    kargmax=`grep ARG_MAX /etc/conf/cf.d/stune 2>/dev/null`
    if test -n "$kargmax"; then
      lt_cv_sys_max_cmd_len=`echo $kargmax | sed 's/.*[[ 	]]//'`
    else
      lt_cv_sys_max_cmd_len=32768
    fi
    ;;
  *)
    # If test is not a shell built-in, we'll probably end up computing a
    # maximum length that is only half of the actual maximum length, but
    # we can't tell.
    SHELL=${SHELL-${CONFIG_SHELL-/bin/sh}}
    while (test "X"`$SHELL [$]0 --fallback-echo "X$teststring" 2>/dev/null` \
	       = "XX$teststring") >/dev/null 2>&1 &&
	    new_result=`expr "X$teststring" : ".*" 2>&1` &&
	    lt_cv_sys_max_cmd_len=$new_result &&
	    test $i != 17 # 1/2 MB should be enough
    do
      i=`expr $i + 1`
      teststring=$teststring$teststring
    done
    teststring=
    # Add a significant safety factor because C++ compilers can tack on massive
    # amounts of additional arguments before passing them to the linker.
    # It appears as though 1/2 is a usable value.
    lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \/ 2`
    ;;
  esac
])
if test -n $lt_cv_sys_max_cmd_len ; then
  AC_MSG_RESULT($lt_cv_sys_max_cmd_len)
else
  AC_MSG_RESULT(none)
fi
])# AC_LIBTOOL_SYS_MAX_CMD_LEN


# _LT_AC_CHECK_DLFCN
# ------------------
AC_DEFUN([_LT_AC_CHECK_DLFCN],
[AC_CHECK_HEADERS(dlfcn.h)dnl
])# _LT_AC_CHECK_DLFCN


# _LT_AC_TRY_DLOPEN_SELF (ACTION-IF-TRUE, ACTION-IF-TRUE-W-USCORE,
#                           ACTION-IF-FALSE, ACTION-IF-CROSS-COMPILING)
# ---------------------------------------------------------------------
AC_DEFUN([_LT_AC_TRY_DLOPEN_SELF],
[AC_REQUIRE([_LT_AC_CHECK_DLFCN])dnl
if test "$cross_compiling" = yes; then :
  [$4]
else
  lt_dlunknown=0; lt_dlno_uscore=1; lt_dlneed_uscore=2
  lt_status=$lt_dlunknown
  cat > conftest.$ac_ext <
#endif

#include 

#ifdef RTLD_GLOBAL
#  define LT_DLGLOBAL		RTLD_GLOBAL
#else
#  ifdef DL_GLOBAL
#    define LT_DLGLOBAL		DL_GLOBAL
#  else
#    define LT_DLGLOBAL		0
#  endif
#endif

/* We may have to define LT_DLLAZY_OR_NOW in the command line if we
   find out it does not work in some platform. */
#ifndef LT_DLLAZY_OR_NOW
#  ifdef RTLD_LAZY
#    define LT_DLLAZY_OR_NOW		RTLD_LAZY
#  else
#    ifdef DL_LAZY
#      define LT_DLLAZY_OR_NOW		DL_LAZY
#    else
#      ifdef RTLD_NOW
#        define LT_DLLAZY_OR_NOW	RTLD_NOW
#      else
#        ifdef DL_NOW
#          define LT_DLLAZY_OR_NOW	DL_NOW
#        else
#          define LT_DLLAZY_OR_NOW	0
#        endif
#      endif
#    endif
#  endif
#endif

#ifdef __cplusplus
extern "C" void exit (int);
#endif

void fnord() { int i=42;}
int main ()
{
  void *self = dlopen (0, LT_DLGLOBAL|LT_DLLAZY_OR_NOW);
  int status = $lt_dlunknown;

  if (self)
    {
      if (dlsym (self,"fnord"))       status = $lt_dlno_uscore;
      else if (dlsym( self,"_fnord")) status = $lt_dlneed_uscore;
      /* dlclose (self); */
    }
  else
    puts (dlerror ());

    exit (status);
}]
EOF
  if AC_TRY_EVAL(ac_link) && test -s conftest${ac_exeext} 2>/dev/null; then
    (./conftest; exit; ) >&AS_MESSAGE_LOG_FD 2>/dev/null
    lt_status=$?
    case x$lt_status in
      x$lt_dlno_uscore) $1 ;;
      x$lt_dlneed_uscore) $2 ;;
      x$lt_dlunknown|x*) $3 ;;
    esac
  else :
    # compilation failed
    $3
  fi
fi
rm -fr conftest*
])# _LT_AC_TRY_DLOPEN_SELF


# AC_LIBTOOL_DLOPEN_SELF
# ----------------------
AC_DEFUN([AC_LIBTOOL_DLOPEN_SELF],
[AC_REQUIRE([_LT_AC_CHECK_DLFCN])dnl
if test "x$enable_dlopen" != xyes; then
  enable_dlopen=unknown
  enable_dlopen_self=unknown
  enable_dlopen_self_static=unknown
else
  lt_cv_dlopen=no
  lt_cv_dlopen_libs=

  case $host_os in
  beos*)
    lt_cv_dlopen="load_add_on"
    lt_cv_dlopen_libs=
    lt_cv_dlopen_self=yes
    ;;

  mingw* | pw32*)
    lt_cv_dlopen="LoadLibrary"
    lt_cv_dlopen_libs=
   ;;

  cygwin*)
    lt_cv_dlopen="dlopen"
    lt_cv_dlopen_libs=
   ;;

  darwin*)
  # if libdl is installed we need to link against it
    AC_CHECK_LIB([dl], [dlopen],
		[lt_cv_dlopen="dlopen" lt_cv_dlopen_libs="-ldl"],[
    lt_cv_dlopen="dyld"
    lt_cv_dlopen_libs=
    lt_cv_dlopen_self=yes
    ])
   ;;

  *)
    AC_CHECK_FUNC([shl_load],
	  [lt_cv_dlopen="shl_load"],
      [AC_CHECK_LIB([dld], [shl_load],
	    [lt_cv_dlopen="shl_load" lt_cv_dlopen_libs="-dld"],
	[AC_CHECK_FUNC([dlopen],
	      [lt_cv_dlopen="dlopen"],
	  [AC_CHECK_LIB([dl], [dlopen],
		[lt_cv_dlopen="dlopen" lt_cv_dlopen_libs="-ldl"],
	    [AC_CHECK_LIB([svld], [dlopen],
		  [lt_cv_dlopen="dlopen" lt_cv_dlopen_libs="-lsvld"],
	      [AC_CHECK_LIB([dld], [dld_link],
		    [lt_cv_dlopen="dld_link" lt_cv_dlopen_libs="-dld"])
	      ])
	    ])
	  ])
	])
      ])
    ;;
  esac

  if test "x$lt_cv_dlopen" != xno; then
    enable_dlopen=yes
  else
    enable_dlopen=no
  fi

  case $lt_cv_dlopen in
  dlopen)
    save_CPPFLAGS="$CPPFLAGS"
    test "x$ac_cv_header_dlfcn_h" = xyes && CPPFLAGS="$CPPFLAGS -DHAVE_DLFCN_H"

    save_LDFLAGS="$LDFLAGS"
    wl=$lt_prog_compiler_wl eval LDFLAGS=\"\$LDFLAGS $export_dynamic_flag_spec\"

    save_LIBS="$LIBS"
    LIBS="$lt_cv_dlopen_libs $LIBS"

    AC_CACHE_CHECK([whether a program can dlopen itself],
	  lt_cv_dlopen_self, [dnl
	  _LT_AC_TRY_DLOPEN_SELF(
	    lt_cv_dlopen_self=yes, lt_cv_dlopen_self=yes,
	    lt_cv_dlopen_self=no, lt_cv_dlopen_self=cross)
    ])

    if test "x$lt_cv_dlopen_self" = xyes; then
      wl=$lt_prog_compiler_wl eval LDFLAGS=\"\$LDFLAGS $lt_prog_compiler_static\"
      AC_CACHE_CHECK([whether a statically linked program can dlopen itself],
    	  lt_cv_dlopen_self_static, [dnl
	  _LT_AC_TRY_DLOPEN_SELF(
	    lt_cv_dlopen_self_static=yes, lt_cv_dlopen_self_static=yes,
	    lt_cv_dlopen_self_static=no,  lt_cv_dlopen_self_static=cross)
      ])
    fi

    CPPFLAGS="$save_CPPFLAGS"
    LDFLAGS="$save_LDFLAGS"
    LIBS="$save_LIBS"
    ;;
  esac

  case $lt_cv_dlopen_self in
  yes|no) enable_dlopen_self=$lt_cv_dlopen_self ;;
  *) enable_dlopen_self=unknown ;;
  esac

  case $lt_cv_dlopen_self_static in
  yes|no) enable_dlopen_self_static=$lt_cv_dlopen_self_static ;;
  *) enable_dlopen_self_static=unknown ;;
  esac
fi
])# AC_LIBTOOL_DLOPEN_SELF


# AC_LIBTOOL_PROG_CC_C_O([TAGNAME])
# ---------------------------------
# Check to see if options -c and -o are simultaneously supported by compiler
AC_DEFUN([AC_LIBTOOL_PROG_CC_C_O],
[AC_REQUIRE([_LT_AC_SYS_COMPILER])dnl
AC_CACHE_CHECK([if $compiler supports -c -o file.$ac_objext],
  [_LT_AC_TAGVAR(lt_cv_prog_compiler_c_o, $1)],
  [_LT_AC_TAGVAR(lt_cv_prog_compiler_c_o, $1)=no
   $rm -r conftest 2>/dev/null
   mkdir conftest
   cd conftest
   mkdir out
   printf "$lt_simple_compile_test_code" > conftest.$ac_ext

   lt_compiler_flag="-o out/conftest2.$ac_objext"
   # Insert the option either (1) after the last *FLAGS variable, or
   # (2) before a word containing "conftest.", or (3) at the end.
   # Note that $ac_compile itself does not contain backslashes and begins
   # with a dollar sign (not a hyphen), so the echo should work correctly.
   lt_compile=`echo "$ac_compile" | $SED \
   -e 's:.*FLAGS}\{0,1\} :&$lt_compiler_flag :; t' \
   -e 's: [[^ ]]*conftest\.: $lt_compiler_flag&:; t' \
   -e 's:$: $lt_compiler_flag:'`
   (eval echo "\"\$as_me:__oline__: $lt_compile\"" >&AS_MESSAGE_LOG_FD)
   (eval "$lt_compile" 2>out/conftest.err)
   ac_status=$?
   cat out/conftest.err >&AS_MESSAGE_LOG_FD
   echo "$as_me:__oline__: \$? = $ac_status" >&AS_MESSAGE_LOG_FD
   if (exit $ac_status) && test -s out/conftest2.$ac_objext
   then
     # The compiler can only warn and ignore the option if not recognized
     # So say no if there are warnings
     $echo "X$_lt_compiler_boilerplate" | $Xsed -e '/^$/d' > out/conftest.exp
     $SED '/^$/d; /^ *+/d' out/conftest.err >out/conftest.er2
     if test ! -s out/conftest.er2 || diff out/conftest.exp out/conftest.er2 >/dev/null; then
       _LT_AC_TAGVAR(lt_cv_prog_compiler_c_o, $1)=yes
     fi
   fi
   chmod u+w . 2>&AS_MESSAGE_LOG_FD
   $rm conftest*
   # SGI C++ compiler will create directory out/ii_files/ for
   # template instantiation
   test -d out/ii_files && $rm out/ii_files/* && rmdir out/ii_files
   $rm out/* && rmdir out
   cd ..
   rmdir conftest
   $rm conftest*
])
])# AC_LIBTOOL_PROG_CC_C_O


# AC_LIBTOOL_SYS_HARD_LINK_LOCKS([TAGNAME])
# -----------------------------------------
# Check to see if we can do hard links to lock some files if needed
AC_DEFUN([AC_LIBTOOL_SYS_HARD_LINK_LOCKS],
[AC_REQUIRE([_LT_AC_LOCK])dnl

hard_links="nottested"
if test "$_LT_AC_TAGVAR(lt_cv_prog_compiler_c_o, $1)" = no && test "$need_locks" != no; then
  # do not overwrite the value of need_locks provided by the user
  AC_MSG_CHECKING([if we can lock with hard links])
  hard_links=yes
  $rm conftest*
  ln conftest.a conftest.b 2>/dev/null && hard_links=no
  touch conftest.a
  ln conftest.a conftest.b 2>&5 || hard_links=no
  ln conftest.a conftest.b 2>/dev/null && hard_links=no
  AC_MSG_RESULT([$hard_links])
  if test "$hard_links" = no; then
    AC_MSG_WARN([`$CC' does not support `-c -o', so `make -j' may be unsafe])
    need_locks=warn
  fi
else
  need_locks=no
fi
])# AC_LIBTOOL_SYS_HARD_LINK_LOCKS


# AC_LIBTOOL_OBJDIR
# -----------------
AC_DEFUN([AC_LIBTOOL_OBJDIR],
[AC_CACHE_CHECK([for objdir], [lt_cv_objdir],
[rm -f .libs 2>/dev/null
mkdir .libs 2>/dev/null
if test -d .libs; then
  lt_cv_objdir=.libs
else
  # MS-DOS does not allow filenames that begin with a dot.
  lt_cv_objdir=_libs
fi
rmdir .libs 2>/dev/null])
objdir=$lt_cv_objdir
])# AC_LIBTOOL_OBJDIR


# AC_LIBTOOL_PROG_LD_HARDCODE_LIBPATH([TAGNAME])
# ----------------------------------------------
# Check hardcoding attributes.
AC_DEFUN([AC_LIBTOOL_PROG_LD_HARDCODE_LIBPATH],
[AC_MSG_CHECKING([how to hardcode library paths into programs])
_LT_AC_TAGVAR(hardcode_action, $1)=
if test -n "$_LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)" || \
   test -n "$_LT_AC_TAGVAR(runpath_var, $1)" || \
   test "X$_LT_AC_TAGVAR(hardcode_automatic, $1)" = "Xyes" ; then

  # We can hardcode non-existant directories.
  if test "$_LT_AC_TAGVAR(hardcode_direct, $1)" != no &&
     # If the only mechanism to avoid hardcoding is shlibpath_var, we
     # have to relink, otherwise we might link with an installed library
     # when we should be linking with a yet-to-be-installed one
     ## test "$_LT_AC_TAGVAR(hardcode_shlibpath_var, $1)" != no &&
     test "$_LT_AC_TAGVAR(hardcode_minus_L, $1)" != no; then
    # Linking always hardcodes the temporary library directory.
    _LT_AC_TAGVAR(hardcode_action, $1)=relink
  else
    # We can link without hardcoding, and we can hardcode nonexisting dirs.
    _LT_AC_TAGVAR(hardcode_action, $1)=immediate
  fi
else
  # We cannot hardcode anything, or else we can only hardcode existing
  # directories.
  _LT_AC_TAGVAR(hardcode_action, $1)=unsupported
fi
AC_MSG_RESULT([$_LT_AC_TAGVAR(hardcode_action, $1)])

if test "$_LT_AC_TAGVAR(hardcode_action, $1)" = relink; then
  # Fast installation is not supported
  enable_fast_install=no
elif test "$shlibpath_overrides_runpath" = yes ||
     test "$enable_shared" = no; then
  # Fast installation is not necessary
  enable_fast_install=needless
fi
])# AC_LIBTOOL_PROG_LD_HARDCODE_LIBPATH


# AC_LIBTOOL_SYS_LIB_STRIP
# ------------------------
AC_DEFUN([AC_LIBTOOL_SYS_LIB_STRIP],
[striplib=
old_striplib=
AC_MSG_CHECKING([whether stripping libraries is possible])
if test -n "$STRIP" && $STRIP -V 2>&1 | grep "GNU strip" >/dev/null; then
  test -z "$old_striplib" && old_striplib="$STRIP --strip-debug"
  test -z "$striplib" && striplib="$STRIP --strip-unneeded"
  AC_MSG_RESULT([yes])
else
# FIXME - insert some real tests, host_os isn't really good enough
  case $host_os in
   darwin*)
       if test -n "$STRIP" ; then
         striplib="$STRIP -x"
         AC_MSG_RESULT([yes])
       else
  AC_MSG_RESULT([no])
fi
       ;;
   *)
  AC_MSG_RESULT([no])
    ;;
  esac
fi
])# AC_LIBTOOL_SYS_LIB_STRIP


# AC_LIBTOOL_SYS_DYNAMIC_LINKER
# -----------------------------
# PORTME Fill in your ld.so characteristics
AC_DEFUN([AC_LIBTOOL_SYS_DYNAMIC_LINKER],
[AC_MSG_CHECKING([dynamic linker characteristics])
library_names_spec=
libname_spec='lib$name'
soname_spec=
shrext_cmds=".so"
postinstall_cmds=
postuninstall_cmds=
finish_cmds=
finish_eval=
shlibpath_var=
shlibpath_overrides_runpath=unknown
version_type=none
dynamic_linker="$host_os ld.so"
sys_lib_dlsearch_path_spec="/lib /usr/lib"
if test "$GCC" = yes; then
  sys_lib_search_path_spec=`$CC -print-search-dirs | grep "^libraries:" | $SED -e "s/^libraries://" -e "s,=/,/,g"`
  if echo "$sys_lib_search_path_spec" | grep ';' >/dev/null ; then
    # if the path contains ";" then we assume it to be the separator
    # otherwise default to the standard path separator (i.e. ":") - it is
    # assumed that no part of a normal pathname contains ";" but that should
    # okay in the real world where ";" in dirpaths is itself problematic.
    sys_lib_search_path_spec=`echo "$sys_lib_search_path_spec" | $SED -e 's/;/ /g'`
  else
    sys_lib_search_path_spec=`echo "$sys_lib_search_path_spec" | $SED  -e "s/$PATH_SEPARATOR/ /g"`
  fi
else
  sys_lib_search_path_spec="/lib /usr/lib /usr/local/lib"
fi
need_lib_prefix=unknown
hardcode_into_libs=no

# when you set need_version to no, make sure it does not cause -set_version
# flags to be left without arguments
need_version=unknown

case $host_os in
aix3*)
  version_type=linux
  library_names_spec='${libname}${release}${shared_ext}$versuffix $libname.a'
  shlibpath_var=LIBPATH

  # AIX 3 has no versioning support, so we append a major version to the name.
  soname_spec='${libname}${release}${shared_ext}$major'
  ;;

aix4* | aix5*)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  hardcode_into_libs=yes
  if test "$host_cpu" = ia64; then
    # AIX 5 supports IA64
    library_names_spec='${libname}${release}${shared_ext}$major ${libname}${release}${shared_ext}$versuffix $libname${shared_ext}'
    shlibpath_var=LD_LIBRARY_PATH
  else
    # With GCC up to 2.95.x, collect2 would create an import file
    # for dependence libraries.  The import file would start with
    # the line `#! .'.  This would cause the generated library to
    # depend on `.', always an invalid library.  This was fixed in
    # development snapshots of GCC prior to 3.0.
    case $host_os in
      aix4 | aix4.[[01]] | aix4.[[01]].*)
      if { echo '#if __GNUC__ > 2 || (__GNUC__ == 2 && __GNUC_MINOR__ >= 97)'
	   echo ' yes '
	   echo '#endif'; } | ${CC} -E - | grep yes > /dev/null; then
	:
      else
	can_build_shared=no
      fi
      ;;
    esac
    # AIX (on Power*) has no versioning support, so currently we can not hardcode correct
    # soname into executable. Probably we can add versioning support to
    # collect2, so additional links can be useful in future.
    if test "$aix_use_runtimelinking" = yes; then
      # If using run time linking (on AIX 4.2 or later) use lib.so
      # instead of lib.a to let people know that these are not
      # typical AIX shared libraries.
      library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
    else
      # We preserve .a as extension for shared libraries through AIX4.2
      # and later when we are not doing run time linking.
      library_names_spec='${libname}${release}.a $libname.a'
      soname_spec='${libname}${release}${shared_ext}$major'
    fi
    shlibpath_var=LIBPATH
  fi
  ;;

amigaos*)
  library_names_spec='$libname.ixlibrary $libname.a'
  # Create ${libname}_ixlibrary.a entries in /sys/libs.
  finish_eval='for lib in `ls $libdir/*.ixlibrary 2>/dev/null`; do libname=`$echo "X$lib" | $Xsed -e '\''s%^.*/\([[^/]]*\)\.ixlibrary$%\1%'\''`; test $rm /sys/libs/${libname}_ixlibrary.a; $show "cd /sys/libs && $LN_S $lib ${libname}_ixlibrary.a"; cd /sys/libs && $LN_S $lib ${libname}_ixlibrary.a || exit 1; done'
  ;;

beos*)
  library_names_spec='${libname}${shared_ext}'
  dynamic_linker="$host_os ld.so"
  shlibpath_var=LIBRARY_PATH
  ;;

bsdi[[45]]*)
  version_type=linux
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  finish_cmds='PATH="\$PATH:/sbin" ldconfig $libdir'
  shlibpath_var=LD_LIBRARY_PATH
  sys_lib_search_path_spec="/shlib /usr/lib /usr/X11/lib /usr/contrib/lib /lib /usr/local/lib"
  sys_lib_dlsearch_path_spec="/shlib /usr/lib /usr/local/lib"
  # the default ld.so.conf also contains /usr/contrib/lib and
  # /usr/X11R6/lib (/usr/X11 is a link to /usr/X11R6), but let us allow
  # libtool to hard-code these into programs
  ;;

cygwin* | mingw* | pw32*)
  version_type=windows
  shrext_cmds=".dll"
  need_version=no
  need_lib_prefix=no

  case $GCC,$host_os in
  yes,cygwin* | yes,mingw* | yes,pw32*)
    library_names_spec='$libname.dll.a'
    # DLL is installed to $(libdir)/../bin by postinstall_cmds
    postinstall_cmds='base_file=`basename \${file}`~
      dlpath=`$SHELL 2>&1 -c '\''. $dir/'\''\${base_file}'\''i;echo \$dlname'\''`~
      dldir=$destdir/`dirname \$dlpath`~
      test -d \$dldir || mkdir -p \$dldir~
      $install_prog $dir/$dlname \$dldir/$dlname~
      chmod a+x \$dldir/$dlname'
    postuninstall_cmds='dldll=`$SHELL 2>&1 -c '\''. $file; echo \$dlname'\''`~
      dlpath=$dir/\$dldll~
       $rm \$dlpath'
    shlibpath_overrides_runpath=yes

    case $host_os in
    cygwin*)
      # Cygwin DLLs use 'cyg' prefix rather than 'lib'
      soname_spec='`echo ${libname} | sed -e 's/^lib/cyg/'``echo ${release} | $SED -e 's/[[.]]/-/g'`${versuffix}${shared_ext}'
      sys_lib_search_path_spec="/usr/lib /lib/w32api /lib /usr/local/lib"
      ;;
    mingw*)
      # MinGW DLLs use traditional 'lib' prefix
      soname_spec='${libname}`echo ${release} | $SED -e 's/[[.]]/-/g'`${versuffix}${shared_ext}'
      sys_lib_search_path_spec=`$CC -print-search-dirs | grep "^libraries:" | $SED -e "s/^libraries://" -e "s,=/,/,g"`
      if echo "$sys_lib_search_path_spec" | [grep ';[c-zC-Z]:/' >/dev/null]; then
        # It is most probably a Windows format PATH printed by
        # mingw gcc, but we are running on Cygwin. Gcc prints its search
        # path with ; separators, and with drive letters. We can handle the
        # drive letters (cygwin fileutils understands them), so leave them,
        # especially as we might pass files found there to a mingw objdump,
        # which wouldn't understand a cygwinified path. Ahh.
        sys_lib_search_path_spec=`echo "$sys_lib_search_path_spec" | $SED -e 's/;/ /g'`
      else
        sys_lib_search_path_spec=`echo "$sys_lib_search_path_spec" | $SED  -e "s/$PATH_SEPARATOR/ /g"`
      fi
      ;;
    pw32*)
      # pw32 DLLs use 'pw' prefix rather than 'lib'
      library_names_spec='`echo ${libname} | sed -e 's/^lib/pw/'``echo ${release} | $SED -e 's/[[.]]/-/g'`${versuffix}${shared_ext}'
      ;;
    esac
    ;;

  linux*)
    if $LD --help 2>&1 | egrep ': supported targets:.* elf' > /dev/null; then
      archive_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib'
      supports_anon_versioning=no
      case `$LD -v 2>/dev/null` in
        *\ [01].* | *\ 2.[[0-9]].* | *\ 2.10.*) ;; # catch versions < 2.11
        *\ 2.11.93.0.2\ *) supports_anon_versioning=yes ;; # RH7.3 ...
        *\ 2.11.92.0.12\ *) supports_anon_versioning=yes ;; # Mandrake 8.2 ...
        *\ 2.11.*) ;; # other 2.11 versions
        *) supports_anon_versioning=yes ;;
      esac
      if test $supports_anon_versioning = yes; then
        archive_expsym_cmds='$echo "{ global:" > $output_objdir/$libname.ver~
cat $export_symbols | sed -e "s/\(.*\)/\1;/" >> $output_objdir/$libname.ver~
$echo "local: *; };" >> $output_objdir/$libname.ver~
        $CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-version-script ${wl}$output_objdir/$libname.ver -o $lib'
      else
        $archive_expsym_cmds="$archive_cmds"
      fi
    else
      ld_shlibs=no
    fi
    ;;

  *)
    library_names_spec='${libname}`echo ${release} | $SED -e 's/[[.]]/-/g'`${versuffix}${shared_ext} $libname.lib'
    ;;
  esac
  dynamic_linker='Win32 ld.exe'
  # FIXME: first we should search . and the directory the executable is in
  shlibpath_var=PATH
  ;;

darwin* | rhapsody*)
  dynamic_linker="$host_os dyld"
  version_type=darwin
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${versuffix}$shared_ext ${libname}${release}${major}$shared_ext ${libname}$shared_ext'
  soname_spec='${libname}${release}${major}$shared_ext'
  shlibpath_overrides_runpath=yes
  shlibpath_var=DYLD_LIBRARY_PATH
  shrext_cmds='`test .$module = .yes && echo .so || echo .dylib`'
  # Apple's gcc prints 'gcc -print-search-dirs' doesn't operate the same.
  if test "$GCC" = yes; then
    sys_lib_search_path_spec=`$CC -print-search-dirs | tr "\n" "$PATH_SEPARATOR" | sed -e 's/libraries:/@libraries:/' | tr "@" "\n" | grep "^libraries:" | sed -e "s/^libraries://" -e "s,=/,/,g" -e "s,$PATH_SEPARATOR, ,g" -e "s,.*,& /lib /usr/lib /usr/local/lib,g"`
  else
    sys_lib_search_path_spec='/lib /usr/lib /usr/local/lib'
  fi
  sys_lib_dlsearch_path_spec='/usr/local/lib /lib /usr/lib'
  ;;

dgux*)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname$shared_ext'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  ;;

freebsd1*)
  dynamic_linker=no
  ;;

kfreebsd*-gnu)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major ${libname}${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=no
  hardcode_into_libs=yes
  dynamic_linker='GNU ld.so'
  ;;

freebsd* | dragonfly*)
  # DragonFly does not have aout.  When/if they implement a new
  # versioning mechanism, adjust this.
  if test -x /usr/bin/objformat; then
    objformat=`/usr/bin/objformat`
  else
    case $host_os in
    freebsd[[123]]*) objformat=aout ;;
    *) objformat=elf ;;
    esac
  fi
  # Handle Gentoo/FreeBSD as it was Linux
  case $host_vendor in
    gentoo)
      version_type=linux ;;
    *)
      version_type=freebsd-$objformat ;;
  esac

  case $version_type in
    freebsd-elf*)
      library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext} $libname${shared_ext}'
      need_version=no
      need_lib_prefix=no
      ;;
    freebsd-*)
      library_names_spec='${libname}${release}${shared_ext}$versuffix $libname${shared_ext}$versuffix'
      need_version=yes
      ;;
    linux)
      library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major ${libname}${shared_ext}'
      soname_spec='${libname}${release}${shared_ext}$major'
      need_lib_prefix=no
      need_version=no
      ;;
  esac
  shlibpath_var=LD_LIBRARY_PATH
  case $host_os in
  freebsd2*)
    shlibpath_overrides_runpath=yes
    ;;
  freebsd3.[[01]]* | freebsdelf3.[[01]]*)
    shlibpath_overrides_runpath=yes
    hardcode_into_libs=yes
    ;;
  freebsd3.[[2-9]]* | freebsdelf3.[[2-9]]* | \
  freebsd4.[[0-5]] | freebsdelf4.[[0-5]] | freebsd4.1.1 | freebsdelf4.1.1)
    shlibpath_overrides_runpath=no
    hardcode_into_libs=yes
    ;;
  freebsd*) # from 4.6 on
    shlibpath_overrides_runpath=yes
    hardcode_into_libs=yes
    ;;
  esac
  ;;

gnu*)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}${major} ${libname}${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  hardcode_into_libs=yes
  ;;

hpux9* | hpux10* | hpux11*)
  # Give a soname corresponding to the major version so that dld.sl refuses to
  # link against other versions.
  version_type=sunos
  need_lib_prefix=no
  need_version=no
  case $host_cpu in
  ia64*)
    shrext_cmds='.so'
    hardcode_into_libs=yes
    dynamic_linker="$host_os dld.so"
    shlibpath_var=LD_LIBRARY_PATH
    shlibpath_overrides_runpath=yes # Unless +noenvvar is specified.
    library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
    soname_spec='${libname}${release}${shared_ext}$major'
    if test "X$HPUX_IA64_MODE" = X32; then
      sys_lib_search_path_spec="/usr/lib/hpux32 /usr/local/lib/hpux32 /usr/local/lib"
    else
      sys_lib_search_path_spec="/usr/lib/hpux64 /usr/local/lib/hpux64"
    fi
    sys_lib_dlsearch_path_spec=$sys_lib_search_path_spec
    ;;
   hppa*64*)
     shrext_cmds='.sl'
     hardcode_into_libs=yes
     dynamic_linker="$host_os dld.sl"
     shlibpath_var=LD_LIBRARY_PATH # How should we handle SHLIB_PATH
     shlibpath_overrides_runpath=yes # Unless +noenvvar is specified.
     library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
     soname_spec='${libname}${release}${shared_ext}$major'
     sys_lib_search_path_spec="/usr/lib/pa20_64 /usr/ccs/lib/pa20_64"
     sys_lib_dlsearch_path_spec=$sys_lib_search_path_spec
     ;;
   *)
    shrext_cmds='.sl'
    dynamic_linker="$host_os dld.sl"
    shlibpath_var=SHLIB_PATH
    shlibpath_overrides_runpath=no # +s is required to enable SHLIB_PATH
    library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
    soname_spec='${libname}${release}${shared_ext}$major'
    ;;
  esac
  # HP-UX runs *really* slowly unless shared libraries are mode 555.
  postinstall_cmds='chmod 555 $lib'
  ;;

interix3*)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major ${libname}${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  dynamic_linker='Interix 3.x ld.so.1 (PE, like ELF)'
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=no
  hardcode_into_libs=yes
  ;;

irix5* | irix6* | nonstopux*)
  case $host_os in
    nonstopux*) version_type=nonstopux ;;
    *)
	if test "$lt_cv_prog_gnu_ld" = yes; then
		version_type=linux
	else
		version_type=irix
	fi ;;
  esac
  need_lib_prefix=no
  need_version=no
  soname_spec='${libname}${release}${shared_ext}$major'
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major ${libname}${release}${shared_ext} $libname${shared_ext}'
  case $host_os in
  irix5* | nonstopux*)
    libsuff= shlibsuff=
    ;;
  *)
    case $LD in # libtool.m4 will add one of these switches to LD
    *-32|*"-32 "|*-melf32bsmip|*"-melf32bsmip ")
      libsuff= shlibsuff= libmagic=32-bit;;
    *-n32|*"-n32 "|*-melf32bmipn32|*"-melf32bmipn32 ")
      libsuff=32 shlibsuff=N32 libmagic=N32;;
    *-64|*"-64 "|*-melf64bmip|*"-melf64bmip ")
      libsuff=64 shlibsuff=64 libmagic=64-bit;;
    *) libsuff= shlibsuff= libmagic=never-match;;
    esac
    ;;
  esac
  shlibpath_var=LD_LIBRARY${shlibsuff}_PATH
  shlibpath_overrides_runpath=no
  sys_lib_search_path_spec="/usr/lib${libsuff} /lib${libsuff} /usr/local/lib${libsuff}"
  sys_lib_dlsearch_path_spec="/usr/lib${libsuff} /lib${libsuff}"
  hardcode_into_libs=yes
  ;;

# No shared lib support for Linux oldld, aout, or coff.
linux*oldld* | linux*aout* | linux*coff*)
  dynamic_linker=no
  ;;

# This must be Linux ELF.
linux*)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  finish_cmds='PATH="\$PATH:/sbin" ldconfig -n $libdir'
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=no
  # This implies no fast_install, which is unacceptable.
  # Some rework will be needed to allow for fast_install
  # before this can be enabled.
  hardcode_into_libs=yes

  # Append ld.so.conf contents to the search path
  if test -f /etc/ld.so.conf; then
    lt_ld_extra=`awk '/^include / { system(sprintf("cd /etc; cat %s", \[$]2)); skip = 1; } { if (!skip) print \[$]0; skip = 0; }' < /etc/ld.so.conf | $SED -e 's/#.*//;s/[:,	]/ /g;s/=[^=]*$//;s/=[^= ]* / /g;/^$/d' | tr '\n' ' '`
    sys_lib_dlsearch_path_spec="/lib /usr/lib $lt_ld_extra"
  fi

  # We used to test for /lib/ld.so.1 and disable shared libraries on
  # powerpc, because MkLinux only supported shared libraries with the
  # GNU dynamic linker.  Since this was broken with cross compilers,
  # most powerpc-linux boxes support dynamic linking these days and
  # people can always --disable-shared, the test was removed, and we
  # assume the GNU/Linux dynamic linker is in use.
  dynamic_linker='GNU/Linux ld.so'
  ;;

knetbsd*-gnu)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major ${libname}${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=no
  hardcode_into_libs=yes
  dynamic_linker='GNU ld.so'
  ;;

netbsd*)
  version_type=sunos
  need_lib_prefix=no
  need_version=no
  if echo __ELF__ | $CC -E - | grep __ELF__ >/dev/null; then
    library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${shared_ext}$versuffix'
    finish_cmds='PATH="\$PATH:/sbin" ldconfig -m $libdir'
    dynamic_linker='NetBSD (a.out) ld.so'
  else
    library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major ${libname}${shared_ext}'
    soname_spec='${libname}${release}${shared_ext}$major'
    dynamic_linker='NetBSD ld.elf_so'
  fi
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=yes
  hardcode_into_libs=yes
  ;;

newsos6)
  version_type=linux
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=yes
  ;;

nto-qnx*)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=yes
  ;;

openbsd*)
  version_type=sunos
  sys_lib_dlsearch_path_spec="/usr/lib"
  need_lib_prefix=no
  # Some older versions of OpenBSD (3.3 at least) *do* need versioned libs.
  case $host_os in
    openbsd3.3 | openbsd3.3.*) need_version=yes ;;
    *)                         need_version=no  ;;
  esac
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${shared_ext}$versuffix'
  finish_cmds='PATH="\$PATH:/sbin" ldconfig -m $libdir'
  shlibpath_var=LD_LIBRARY_PATH
  if test -z "`echo __ELF__ | $CC -E - | grep __ELF__`" || test "$host_os-$host_cpu" = "openbsd2.8-powerpc"; then
    case $host_os in
      openbsd2.[[89]] | openbsd2.[[89]].*)
	shlibpath_overrides_runpath=no
	;;
      *)
	shlibpath_overrides_runpath=yes
	;;
      esac
  else
    shlibpath_overrides_runpath=yes
  fi
  ;;

os2*)
  libname_spec='$name'
  shrext_cmds=".dll"
  need_lib_prefix=no
  library_names_spec='$libname${shared_ext} $libname.a'
  dynamic_linker='OS/2 ld.exe'
  shlibpath_var=LIBPATH
  ;;

osf3* | osf4* | osf5*)
  version_type=osf
  need_lib_prefix=no
  need_version=no
  soname_spec='${libname}${release}${shared_ext}$major'
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
  shlibpath_var=LD_LIBRARY_PATH
  sys_lib_search_path_spec="/usr/shlib /usr/ccs/lib /usr/lib/cmplrs/cc /usr/lib /usr/local/lib /var/shlib"
  sys_lib_dlsearch_path_spec="$sys_lib_search_path_spec"
  ;;

solaris*)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=yes
  hardcode_into_libs=yes
  # ldd complains unless libraries are executable
  postinstall_cmds='chmod +x $lib'
  ;;

sunos4*)
  version_type=sunos
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${shared_ext}$versuffix'
  finish_cmds='PATH="\$PATH:/usr/etc" ldconfig $libdir'
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=yes
  if test "$with_gnu_ld" = yes; then
    need_lib_prefix=no
  fi
  need_version=yes
  ;;

sysv4 | sysv4.3*)
  version_type=linux
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  case $host_vendor in
    sni)
      shlibpath_overrides_runpath=no
      need_lib_prefix=no
      export_dynamic_flag_spec='${wl}-Blargedynsym'
      runpath_var=LD_RUN_PATH
      ;;
    siemens)
      need_lib_prefix=no
      ;;
    motorola)
      need_lib_prefix=no
      need_version=no
      shlibpath_overrides_runpath=no
      sys_lib_search_path_spec='/lib /usr/lib /usr/ccs/lib'
      ;;
  esac
  ;;

sysv4*MP*)
  if test -d /usr/nec ;then
    version_type=linux
    library_names_spec='$libname${shared_ext}.$versuffix $libname${shared_ext}.$major $libname${shared_ext}'
    soname_spec='$libname${shared_ext}.$major'
    shlibpath_var=LD_LIBRARY_PATH
  fi
  ;;

sysv5* | sco3.2v5* | sco5v6* | unixware* | OpenUNIX* | sysv4*uw2*)
  version_type=freebsd-elf
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext} $libname${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  hardcode_into_libs=yes
  if test "$with_gnu_ld" = yes; then
    sys_lib_search_path_spec='/usr/local/lib /usr/gnu/lib /usr/ccs/lib /usr/lib /lib'
    shlibpath_overrides_runpath=no
  else
    sys_lib_search_path_spec='/usr/ccs/lib /usr/lib'
    shlibpath_overrides_runpath=yes
    case $host_os in
      sco3.2v5*)
        sys_lib_search_path_spec="$sys_lib_search_path_spec /lib"
	;;
    esac
  fi
  sys_lib_dlsearch_path_spec='/usr/lib'
  ;;

uts4*)
  version_type=linux
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  ;;

*)
  dynamic_linker=no
  ;;
esac
AC_MSG_RESULT([$dynamic_linker])
test "$dynamic_linker" = no && can_build_shared=no

variables_saved_for_relink="PATH $shlibpath_var $runpath_var"
if test "$GCC" = yes; then
  variables_saved_for_relink="$variables_saved_for_relink GCC_EXEC_PREFIX COMPILER_PATH LIBRARY_PATH"
fi
])# AC_LIBTOOL_SYS_DYNAMIC_LINKER


# _LT_AC_TAGCONFIG
# ----------------
AC_DEFUN([_LT_AC_TAGCONFIG],
[AC_ARG_WITH([tags],
    [AC_HELP_STRING([--with-tags@<:@=TAGS@:>@],
        [include additional configurations @<:@automatic@:>@])],
    [tagnames="$withval"])

if test -f "$ltmain" && test -n "$tagnames"; then
  if test ! -f "${ofile}"; then
    AC_MSG_WARN([output file `$ofile' does not exist])
  fi

  if test -z "$LTCC"; then
    eval "`$SHELL ${ofile} --config | grep '^LTCC='`"
    if test -z "$LTCC"; then
      AC_MSG_WARN([output file `$ofile' does not look like a libtool script])
    else
      AC_MSG_WARN([using `LTCC=$LTCC', extracted from `$ofile'])
    fi
  fi
  if test -z "$LTCFLAGS"; then
    eval "`$SHELL ${ofile} --config | grep '^LTCFLAGS='`"
  fi

  # Extract list of available tagged configurations in $ofile.
  # Note that this assumes the entire list is on one line.
  available_tags=`grep "^available_tags=" "${ofile}" | $SED -e 's/available_tags=\(.*$\)/\1/' -e 's/\"//g'`

  lt_save_ifs="$IFS"; IFS="${IFS}$PATH_SEPARATOR,"
  for tagname in $tagnames; do
    IFS="$lt_save_ifs"
    # Check whether tagname contains only valid characters
    case `$echo "X$tagname" | $Xsed -e 's:[[-_ABCDEFGHIJKLMNOPQRSTUVWXYZabcdefghijklmnopqrstuvwxyz1234567890,/]]::g'` in
    "") ;;
    *)  AC_MSG_ERROR([invalid tag name: $tagname])
	;;
    esac

    if grep "^# ### BEGIN LIBTOOL TAG CONFIG: $tagname$" < "${ofile}" > /dev/null
    then
      AC_MSG_ERROR([tag name \"$tagname\" already exists])
    fi

    # Update the list of available tags.
    if test -n "$tagname"; then
      echo appending configuration tag \"$tagname\" to $ofile

      case $tagname in
      CXX)
	if test -n "$CXX" && ( test "X$CXX" != "Xno" &&
	    ( (test "X$CXX" = "Xg++" && `g++ -v >/dev/null 2>&1` ) ||
	    (test "X$CXX" != "Xg++"))) ; then
	  AC_LIBTOOL_LANG_CXX_CONFIG
	else
	  tagname=""
	fi
	;;

      F77)
	if test -n "$F77" && test "X$F77" != "Xno"; then
	  AC_LIBTOOL_LANG_F77_CONFIG
	else
	  tagname=""
	fi
	;;

      GCJ)
	if test -n "$GCJ" && test "X$GCJ" != "Xno"; then
	  AC_LIBTOOL_LANG_GCJ_CONFIG
	else
	  tagname=""
	fi
	;;

      RC)
	AC_LIBTOOL_LANG_RC_CONFIG
	;;

      *)
	AC_MSG_ERROR([Unsupported tag name: $tagname])
	;;
      esac

      # Append the new tag name to the list of available tags.
      if test -n "$tagname" ; then
      available_tags="$available_tags $tagname"
    fi
    fi
  done
  IFS="$lt_save_ifs"

  # Now substitute the updated list of available tags.
  if eval "sed -e 's/^available_tags=.*\$/available_tags=\"$available_tags\"/' \"$ofile\" > \"${ofile}T\""; then
    mv "${ofile}T" "$ofile"
    chmod +x "$ofile"
  else
    rm -f "${ofile}T"
    AC_MSG_ERROR([unable to update list of available tagged configurations.])
  fi
fi
])# _LT_AC_TAGCONFIG


# AC_LIBTOOL_DLOPEN
# -----------------
# enable checks for dlopen support
AC_DEFUN([AC_LIBTOOL_DLOPEN],
 [AC_BEFORE([$0],[AC_LIBTOOL_SETUP])
])# AC_LIBTOOL_DLOPEN


# AC_LIBTOOL_WIN32_DLL
# --------------------
# declare package support for building win32 DLLs
AC_DEFUN([AC_LIBTOOL_WIN32_DLL],
[AC_BEFORE([$0], [AC_LIBTOOL_SETUP])
])# AC_LIBTOOL_WIN32_DLL


# AC_ENABLE_SHARED([DEFAULT])
# ---------------------------
# implement the --enable-shared flag
# DEFAULT is either `yes' or `no'.  If omitted, it defaults to `yes'.
AC_DEFUN([AC_ENABLE_SHARED],
[define([AC_ENABLE_SHARED_DEFAULT], ifelse($1, no, no, yes))dnl
AC_ARG_ENABLE([shared],
    [AC_HELP_STRING([--enable-shared@<:@=PKGS@:>@],
	[build shared libraries @<:@default=]AC_ENABLE_SHARED_DEFAULT[@:>@])],
    [p=${PACKAGE-default}
    case $enableval in
    yes) enable_shared=yes ;;
    no) enable_shared=no ;;
    *)
      enable_shared=no
      # Look at the argument we got.  We use all the common list separators.
      lt_save_ifs="$IFS"; IFS="${IFS}$PATH_SEPARATOR,"
      for pkg in $enableval; do
	IFS="$lt_save_ifs"
	if test "X$pkg" = "X$p"; then
	  enable_shared=yes
	fi
      done
      IFS="$lt_save_ifs"
      ;;
    esac],
    [enable_shared=]AC_ENABLE_SHARED_DEFAULT)
])# AC_ENABLE_SHARED


# AC_DISABLE_SHARED
# -----------------
# set the default shared flag to --disable-shared
AC_DEFUN([AC_DISABLE_SHARED],
[AC_BEFORE([$0],[AC_LIBTOOL_SETUP])dnl
AC_ENABLE_SHARED(no)
])# AC_DISABLE_SHARED


# AC_ENABLE_STATIC([DEFAULT])
# ---------------------------
# implement the --enable-static flag
# DEFAULT is either `yes' or `no'.  If omitted, it defaults to `yes'.
AC_DEFUN([AC_ENABLE_STATIC],
[define([AC_ENABLE_STATIC_DEFAULT], ifelse($1, no, no, yes))dnl
AC_ARG_ENABLE([static],
    [AC_HELP_STRING([--enable-static@<:@=PKGS@:>@],
	[build static libraries @<:@default=]AC_ENABLE_STATIC_DEFAULT[@:>@])],
    [p=${PACKAGE-default}
    case $enableval in
    yes) enable_static=yes ;;
    no) enable_static=no ;;
    *)
     enable_static=no
      # Look at the argument we got.  We use all the common list separators.
      lt_save_ifs="$IFS"; IFS="${IFS}$PATH_SEPARATOR,"
      for pkg in $enableval; do
	IFS="$lt_save_ifs"
	if test "X$pkg" = "X$p"; then
	  enable_static=yes
	fi
      done
      IFS="$lt_save_ifs"
      ;;
    esac],
    [enable_static=]AC_ENABLE_STATIC_DEFAULT)
])# AC_ENABLE_STATIC


# AC_DISABLE_STATIC
# -----------------
# set the default static flag to --disable-static
AC_DEFUN([AC_DISABLE_STATIC],
[AC_BEFORE([$0],[AC_LIBTOOL_SETUP])dnl
AC_ENABLE_STATIC(no)
])# AC_DISABLE_STATIC


# AC_ENABLE_FAST_INSTALL([DEFAULT])
# ---------------------------------
# implement the --enable-fast-install flag
# DEFAULT is either `yes' or `no'.  If omitted, it defaults to `yes'.
AC_DEFUN([AC_ENABLE_FAST_INSTALL],
[define([AC_ENABLE_FAST_INSTALL_DEFAULT], ifelse($1, no, no, yes))dnl
AC_ARG_ENABLE([fast-install],
    [AC_HELP_STRING([--enable-fast-install@<:@=PKGS@:>@],
    [optimize for fast installation @<:@default=]AC_ENABLE_FAST_INSTALL_DEFAULT[@:>@])],
    [p=${PACKAGE-default}
    case $enableval in
    yes) enable_fast_install=yes ;;
    no) enable_fast_install=no ;;
    *)
      enable_fast_install=no
      # Look at the argument we got.  We use all the common list separators.
      lt_save_ifs="$IFS"; IFS="${IFS}$PATH_SEPARATOR,"
      for pkg in $enableval; do
	IFS="$lt_save_ifs"
	if test "X$pkg" = "X$p"; then
	  enable_fast_install=yes
	fi
      done
      IFS="$lt_save_ifs"
      ;;
    esac],
    [enable_fast_install=]AC_ENABLE_FAST_INSTALL_DEFAULT)
])# AC_ENABLE_FAST_INSTALL


# AC_DISABLE_FAST_INSTALL
# -----------------------
# set the default to --disable-fast-install
AC_DEFUN([AC_DISABLE_FAST_INSTALL],
[AC_BEFORE([$0],[AC_LIBTOOL_SETUP])dnl
AC_ENABLE_FAST_INSTALL(no)
])# AC_DISABLE_FAST_INSTALL


# AC_LIBTOOL_PICMODE([MODE])
# --------------------------
# implement the --with-pic flag
# MODE is either `yes' or `no'.  If omitted, it defaults to `both'.
AC_DEFUN([AC_LIBTOOL_PICMODE],
[AC_BEFORE([$0],[AC_LIBTOOL_SETUP])dnl
pic_mode=ifelse($#,1,$1,default)
])# AC_LIBTOOL_PICMODE


# AC_PROG_EGREP
# -------------
# This is predefined starting with Autoconf 2.54, so this conditional
# definition can be removed once we require Autoconf 2.54 or later.
m4_ifndef([AC_PROG_EGREP], [AC_DEFUN([AC_PROG_EGREP],
[AC_CACHE_CHECK([for egrep], [ac_cv_prog_egrep],
   [if echo a | (grep -E '(a|b)') >/dev/null 2>&1
    then ac_cv_prog_egrep='grep -E'
    else ac_cv_prog_egrep='egrep'
    fi])
 EGREP=$ac_cv_prog_egrep
 AC_SUBST([EGREP])
])])


# AC_PATH_TOOL_PREFIX
# -------------------
# find a file program which can recognise shared library
AC_DEFUN([AC_PATH_TOOL_PREFIX],
[AC_REQUIRE([AC_PROG_EGREP])dnl
AC_MSG_CHECKING([for $1])
AC_CACHE_VAL(lt_cv_path_MAGIC_CMD,
[case $MAGIC_CMD in
[[\\/*] |  ?:[\\/]*])
  lt_cv_path_MAGIC_CMD="$MAGIC_CMD" # Let the user override the test with a path.
  ;;
*)
  lt_save_MAGIC_CMD="$MAGIC_CMD"
  lt_save_ifs="$IFS"; IFS=$PATH_SEPARATOR
dnl $ac_dummy forces splitting on constant user-supplied paths.
dnl POSIX.2 word splitting is done only on the output of word expansions,
dnl not every word.  This closes a longstanding sh security hole.
  ac_dummy="ifelse([$2], , $PATH, [$2])"
  for ac_dir in $ac_dummy; do
    IFS="$lt_save_ifs"
    test -z "$ac_dir" && ac_dir=.
    if test -f $ac_dir/$1; then
      lt_cv_path_MAGIC_CMD="$ac_dir/$1"
      if test -n "$file_magic_test_file"; then
	case $deplibs_check_method in
	"file_magic "*)
	  file_magic_regex=`expr "$deplibs_check_method" : "file_magic \(.*\)"`
	  MAGIC_CMD="$lt_cv_path_MAGIC_CMD"
	  if eval $file_magic_cmd \$file_magic_test_file 2> /dev/null |
	    $EGREP "$file_magic_regex" > /dev/null; then
	    :
	  else
	    cat <&2

*** Warning: the command libtool uses to detect shared libraries,
*** $file_magic_cmd, produces output that libtool cannot recognize.
*** The result is that libtool may fail to recognize shared libraries
*** as such.  This will affect the creation of libtool libraries that
*** depend on shared libraries, but programs linked with such libtool
*** libraries will work regardless of this problem.  Nevertheless, you
*** may want to report the problem to your system manager and/or to
*** bug-libtool@gnu.org

EOF
	  fi ;;
	esac
      fi
      break
    fi
  done
  IFS="$lt_save_ifs"
  MAGIC_CMD="$lt_save_MAGIC_CMD"
  ;;
esac])
MAGIC_CMD="$lt_cv_path_MAGIC_CMD"
if test -n "$MAGIC_CMD"; then
  AC_MSG_RESULT($MAGIC_CMD)
else
  AC_MSG_RESULT(no)
fi
])# AC_PATH_TOOL_PREFIX


# AC_PATH_MAGIC
# -------------
# find a file program which can recognise a shared library
AC_DEFUN([AC_PATH_MAGIC],
[AC_PATH_TOOL_PREFIX(${ac_tool_prefix}file, /usr/bin$PATH_SEPARATOR$PATH)
if test -z "$lt_cv_path_MAGIC_CMD"; then
  if test -n "$ac_tool_prefix"; then
    AC_PATH_TOOL_PREFIX(file, /usr/bin$PATH_SEPARATOR$PATH)
  else
    MAGIC_CMD=:
  fi
fi
])# AC_PATH_MAGIC


# AC_PROG_LD
# ----------
# find the pathname to the GNU or non-GNU linker
AC_DEFUN([AC_PROG_LD],
[AC_ARG_WITH([gnu-ld],
    [AC_HELP_STRING([--with-gnu-ld],
	[assume the C compiler uses GNU ld @<:@default=no@:>@])],
    [test "$withval" = no || with_gnu_ld=yes],
    [with_gnu_ld=no])
AC_REQUIRE([LT_AC_PROG_SED])dnl
AC_REQUIRE([AC_PROG_CC])dnl
AC_REQUIRE([AC_CANONICAL_HOST])dnl
AC_REQUIRE([AC_CANONICAL_BUILD])dnl
ac_prog=ld
if test "$GCC" = yes; then
  # Check if gcc -print-prog-name=ld gives a path.
  AC_MSG_CHECKING([for ld used by $CC])
  case $host in
  *-*-mingw*)
    # gcc leaves a trailing carriage return which upsets mingw
    ac_prog=`($CC -print-prog-name=ld) 2>&5 | tr -d '\015'` ;;
  *)
    ac_prog=`($CC -print-prog-name=ld) 2>&5` ;;
  esac
  case $ac_prog in
    # Accept absolute paths.
    [[\\/]]* | ?:[[\\/]]*)
      re_direlt='/[[^/]][[^/]]*/\.\./'
      # Canonicalize the pathname of ld
      ac_prog=`echo $ac_prog| $SED 's%\\\\%/%g'`
      while echo $ac_prog | grep "$re_direlt" > /dev/null 2>&1; do
	ac_prog=`echo $ac_prog| $SED "s%$re_direlt%/%"`
      done
      test -z "$LD" && LD="$ac_prog"
      ;;
  "")
    # If it fails, then pretend we aren't using GCC.
    ac_prog=ld
    ;;
  *)
    # If it is relative, then search for the first ld in PATH.
    with_gnu_ld=unknown
    ;;
  esac
elif test "$with_gnu_ld" = yes; then
  AC_MSG_CHECKING([for GNU ld])
else
  AC_MSG_CHECKING([for non-GNU ld])
fi
AC_CACHE_VAL(lt_cv_path_LD,
[if test -z "$LD"; then
  lt_save_ifs="$IFS"; IFS=$PATH_SEPARATOR
  for ac_dir in $PATH; do
    IFS="$lt_save_ifs"
    test -z "$ac_dir" && ac_dir=.
    if test -f "$ac_dir/$ac_prog" || test -f "$ac_dir/$ac_prog$ac_exeext"; then
      lt_cv_path_LD="$ac_dir/$ac_prog"
      # Check to see if the program is GNU ld.  I'd rather use --version,
      # but apparently some variants of GNU ld only accept -v.
      # Break only if it was the GNU/non-GNU ld that we prefer.
      case `"$lt_cv_path_LD" -v 2>&1 &1  /dev/null; then
    case $host_cpu in
    i*86 )
      # Not sure whether the presence of OpenBSD here was a mistake.
      # Let's accept both of them until this is cleared up.
      lt_cv_deplibs_check_method='file_magic (FreeBSD|OpenBSD|DragonFly)/i[[3-9]]86 (compact )?demand paged shared library'
      lt_cv_file_magic_cmd=/usr/bin/file
      lt_cv_file_magic_test_file=`echo /usr/lib/libc.so.*`
      ;;
    esac
  else
    lt_cv_deplibs_check_method=pass_all
  fi
  ;;

gnu*)
  lt_cv_deplibs_check_method=pass_all
  ;;

hpux10.20* | hpux11*)
  lt_cv_file_magic_cmd=/usr/bin/file
  case $host_cpu in
  ia64*)
    lt_cv_deplibs_check_method='file_magic (s[[0-9]][[0-9]][[0-9]]|ELF-[[0-9]][[0-9]]) shared object file - IA64'
    lt_cv_file_magic_test_file=/usr/lib/hpux32/libc.so
    ;;
  hppa*64*)
    [lt_cv_deplibs_check_method='file_magic (s[0-9][0-9][0-9]|ELF-[0-9][0-9]) shared object file - PA-RISC [0-9].[0-9]']
    lt_cv_file_magic_test_file=/usr/lib/pa20_64/libc.sl
    ;;
  *)
    lt_cv_deplibs_check_method='file_magic (s[[0-9]][[0-9]][[0-9]]|PA-RISC[[0-9]].[[0-9]]) shared library'
    lt_cv_file_magic_test_file=/usr/lib/libc.sl
    ;;
  esac
  ;;

interix3*)
  # PIC code is broken on Interix 3.x, that's why |\.a not |_pic\.a here
  lt_cv_deplibs_check_method='match_pattern /lib[[^/]]+(\.so|\.a)$'
  ;;

irix5* | irix6* | nonstopux*)
  case $LD in
  *-32|*"-32 ") libmagic=32-bit;;
  *-n32|*"-n32 ") libmagic=N32;;
  *-64|*"-64 ") libmagic=64-bit;;
  *) libmagic=never-match;;
  esac
  lt_cv_deplibs_check_method=pass_all
  ;;

# This must be Linux ELF.
linux*)
  lt_cv_deplibs_check_method=pass_all
  ;;

netbsd*)
  if echo __ELF__ | $CC -E - | grep __ELF__ > /dev/null; then
    lt_cv_deplibs_check_method='match_pattern /lib[[^/]]+(\.so\.[[0-9]]+\.[[0-9]]+|_pic\.a)$'
  else
    lt_cv_deplibs_check_method='match_pattern /lib[[^/]]+(\.so|_pic\.a)$'
  fi
  ;;

newos6*)
  lt_cv_deplibs_check_method='file_magic ELF [[0-9]][[0-9]]*-bit [[ML]]SB (executable|dynamic lib)'
  lt_cv_file_magic_cmd=/usr/bin/file
  lt_cv_file_magic_test_file=/usr/lib/libnls.so
  ;;

nto-qnx*)
  lt_cv_deplibs_check_method=unknown
  ;;

openbsd*)
  if test -z "`echo __ELF__ | $CC -E - | grep __ELF__`" || test "$host_os-$host_cpu" = "openbsd2.8-powerpc"; then
    lt_cv_deplibs_check_method='match_pattern /lib[[^/]]+(\.so\.[[0-9]]+\.[[0-9]]+|\.so|_pic\.a)$'
  else
    lt_cv_deplibs_check_method='match_pattern /lib[[^/]]+(\.so\.[[0-9]]+\.[[0-9]]+|_pic\.a)$'
  fi
  ;;

osf3* | osf4* | osf5*)
  lt_cv_deplibs_check_method=pass_all
  ;;

solaris*)
  lt_cv_deplibs_check_method=pass_all
  ;;

sysv4 | sysv4.3*)
  case $host_vendor in
  motorola)
    lt_cv_deplibs_check_method='file_magic ELF [[0-9]][[0-9]]*-bit [[ML]]SB (shared object|dynamic lib) M[[0-9]][[0-9]]* Version [[0-9]]'
    lt_cv_file_magic_test_file=`echo /usr/lib/libc.so*`
    ;;
  ncr)
    lt_cv_deplibs_check_method=pass_all
    ;;
  sequent)
    lt_cv_file_magic_cmd='/bin/file'
    lt_cv_deplibs_check_method='file_magic ELF [[0-9]][[0-9]]*-bit [[LM]]SB (shared object|dynamic lib )'
    ;;
  sni)
    lt_cv_file_magic_cmd='/bin/file'
    lt_cv_deplibs_check_method="file_magic ELF [[0-9]][[0-9]]*-bit [[LM]]SB dynamic lib"
    lt_cv_file_magic_test_file=/lib/libc.so
    ;;
  siemens)
    lt_cv_deplibs_check_method=pass_all
    ;;
  pc)
    lt_cv_deplibs_check_method=pass_all
    ;;
  esac
  ;;

sysv5* | sco3.2v5* | sco5v6* | unixware* | OpenUNIX* | sysv4*uw2*)
  lt_cv_deplibs_check_method=pass_all
  ;;
esac
])
file_magic_cmd=$lt_cv_file_magic_cmd
deplibs_check_method=$lt_cv_deplibs_check_method
test -z "$deplibs_check_method" && deplibs_check_method=unknown
])# AC_DEPLIBS_CHECK_METHOD


# AC_PROG_NM
# ----------
# find the pathname to a BSD-compatible name lister
AC_DEFUN([AC_PROG_NM],
[AC_CACHE_CHECK([for BSD-compatible nm], lt_cv_path_NM,
[if test -n "$NM"; then
  # Let the user override the test.
  lt_cv_path_NM="$NM"
else
  lt_nm_to_check="${ac_tool_prefix}nm"
  if test -n "$ac_tool_prefix" && test "$build" = "$host"; then 
    lt_nm_to_check="$lt_nm_to_check nm"
  fi
  for lt_tmp_nm in $lt_nm_to_check; do
    lt_save_ifs="$IFS"; IFS=$PATH_SEPARATOR
    for ac_dir in $PATH /usr/ccs/bin/elf /usr/ccs/bin /usr/ucb /bin; do
      IFS="$lt_save_ifs"
      test -z "$ac_dir" && ac_dir=.
      tmp_nm="$ac_dir/$lt_tmp_nm"
      if test -f "$tmp_nm" || test -f "$tmp_nm$ac_exeext" ; then
	# Check to see if the nm accepts a BSD-compat flag.
	# Adding the `sed 1q' prevents false positives on HP-UX, which says:
	#   nm: unknown option "B" ignored
	# Tru64's nm complains that /dev/null is an invalid object file
	case `"$tmp_nm" -B /dev/null 2>&1 | sed '1q'` in
	*/dev/null* | *'Invalid file or object type'*)
	  lt_cv_path_NM="$tmp_nm -B"
	  break
	  ;;
	*)
	  case `"$tmp_nm" -p /dev/null 2>&1 | sed '1q'` in
	  */dev/null*)
	    lt_cv_path_NM="$tmp_nm -p"
	    break
	    ;;
	  *)
	    lt_cv_path_NM=${lt_cv_path_NM="$tmp_nm"} # keep the first match, but
	    continue # so that we can try to find one that supports BSD flags
	    ;;
	  esac
	  ;;
	esac
      fi
    done
    IFS="$lt_save_ifs"
  done
  test -z "$lt_cv_path_NM" && lt_cv_path_NM=nm
fi])
NM="$lt_cv_path_NM"
])# AC_PROG_NM


# AC_CHECK_LIBM
# -------------
# check for math library
AC_DEFUN([AC_CHECK_LIBM],
[AC_REQUIRE([AC_CANONICAL_HOST])dnl
LIBM=
case $host in
*-*-beos* | *-*-cygwin* | *-*-pw32* | *-*-darwin*)
  # These system don't have libm, or don't need it
  ;;
*-ncr-sysv4.3*)
  AC_CHECK_LIB(mw, _mwvalidcheckl, LIBM="-lmw")
  AC_CHECK_LIB(m, cos, LIBM="$LIBM -lm")
  ;;
*)
  AC_CHECK_LIB(m, cos, LIBM="-lm")
  ;;
esac
])# AC_CHECK_LIBM


# AC_LIBLTDL_CONVENIENCE([DIRECTORY])
# -----------------------------------
# sets LIBLTDL to the link flags for the libltdl convenience library and
# LTDLINCL to the include flags for the libltdl header and adds
# --enable-ltdl-convenience to the configure arguments.  Note that
# AC_CONFIG_SUBDIRS is not called here.  If DIRECTORY is not provided,
# it is assumed to be `libltdl'.  LIBLTDL will be prefixed with
# '${top_builddir}/' and LTDLINCL will be prefixed with '${top_srcdir}/'
# (note the single quotes!).  If your package is not flat and you're not
# using automake, define top_builddir and top_srcdir appropriately in
# the Makefiles.
AC_DEFUN([AC_LIBLTDL_CONVENIENCE],
[AC_BEFORE([$0],[AC_LIBTOOL_SETUP])dnl
  case $enable_ltdl_convenience in
  no) AC_MSG_ERROR([this package needs a convenience libltdl]) ;;
  "") enable_ltdl_convenience=yes
      ac_configure_args="$ac_configure_args --enable-ltdl-convenience" ;;
  esac
  LIBLTDL='${top_builddir}/'ifelse($#,1,[$1],['libltdl'])/libltdlc.la
  LTDLINCL='-I${top_srcdir}/'ifelse($#,1,[$1],['libltdl'])
  # For backwards non-gettext consistent compatibility...
  INCLTDL="$LTDLINCL"
])# AC_LIBLTDL_CONVENIENCE


# AC_LIBLTDL_INSTALLABLE([DIRECTORY])
# -----------------------------------
# sets LIBLTDL to the link flags for the libltdl installable library and
# LTDLINCL to the include flags for the libltdl header and adds
# --enable-ltdl-install to the configure arguments.  Note that
# AC_CONFIG_SUBDIRS is not called here.  If DIRECTORY is not provided,
# and an installed libltdl is not found, it is assumed to be `libltdl'.
# LIBLTDL will be prefixed with '${top_builddir}/'# and LTDLINCL with
# '${top_srcdir}/' (note the single quotes!).  If your package is not
# flat and you're not using automake, define top_builddir and top_srcdir
# appropriately in the Makefiles.
# In the future, this macro may have to be called after AC_PROG_LIBTOOL.
AC_DEFUN([AC_LIBLTDL_INSTALLABLE],
[AC_BEFORE([$0],[AC_LIBTOOL_SETUP])dnl
  AC_CHECK_LIB(ltdl, lt_dlinit,
  [test x"$enable_ltdl_install" != xyes && enable_ltdl_install=no],
  [if test x"$enable_ltdl_install" = xno; then
     AC_MSG_WARN([libltdl not installed, but installation disabled])
   else
     enable_ltdl_install=yes
   fi
  ])
  if test x"$enable_ltdl_install" = x"yes"; then
    ac_configure_args="$ac_configure_args --enable-ltdl-install"
    LIBLTDL='${top_builddir}/'ifelse($#,1,[$1],['libltdl'])/libltdl.la
    LTDLINCL='-I${top_srcdir}/'ifelse($#,1,[$1],['libltdl'])
  else
    ac_configure_args="$ac_configure_args --enable-ltdl-install=no"
    LIBLTDL="-lltdl"
    LTDLINCL=
  fi
  # For backwards non-gettext consistent compatibility...
  INCLTDL="$LTDLINCL"
])# AC_LIBLTDL_INSTALLABLE


# AC_LIBTOOL_CXX
# --------------
# enable support for C++ libraries
AC_DEFUN([AC_LIBTOOL_CXX],
[AC_REQUIRE([_LT_AC_LANG_CXX])
])# AC_LIBTOOL_CXX


# _LT_AC_LANG_CXX
# ---------------
AC_DEFUN([_LT_AC_LANG_CXX],
[AC_REQUIRE([AC_PROG_CXX])
AC_REQUIRE([_LT_AC_PROG_CXXCPP])
_LT_AC_SHELL_INIT([tagnames=${tagnames+${tagnames},}CXX])
])# _LT_AC_LANG_CXX

# _LT_AC_PROG_CXXCPP
# ------------------
AC_DEFUN([_LT_AC_PROG_CXXCPP],
[
AC_REQUIRE([AC_PROG_CXX])
if test -n "$CXX" && ( test "X$CXX" != "Xno" &&
    ( (test "X$CXX" = "Xg++" && `g++ -v >/dev/null 2>&1` ) ||
    (test "X$CXX" != "Xg++"))) ; then
  AC_PROG_CXXCPP
fi
])# _LT_AC_PROG_CXXCPP

# AC_LIBTOOL_F77
# --------------
# enable support for Fortran 77 libraries
AC_DEFUN([AC_LIBTOOL_F77],
[AC_REQUIRE([_LT_AC_LANG_F77])
])# AC_LIBTOOL_F77


# _LT_AC_LANG_F77
# ---------------
AC_DEFUN([_LT_AC_LANG_F77],
[AC_REQUIRE([AC_PROG_F77])
_LT_AC_SHELL_INIT([tagnames=${tagnames+${tagnames},}F77])
])# _LT_AC_LANG_F77


# AC_LIBTOOL_GCJ
# --------------
# enable support for GCJ libraries
AC_DEFUN([AC_LIBTOOL_GCJ],
[AC_REQUIRE([_LT_AC_LANG_GCJ])
])# AC_LIBTOOL_GCJ


# _LT_AC_LANG_GCJ
# ---------------
AC_DEFUN([_LT_AC_LANG_GCJ],
[AC_PROVIDE_IFELSE([AC_PROG_GCJ],[],
  [AC_PROVIDE_IFELSE([A][M_PROG_GCJ],[],
    [AC_PROVIDE_IFELSE([LT_AC_PROG_GCJ],[],
      [ifdef([AC_PROG_GCJ],[AC_REQUIRE([AC_PROG_GCJ])],
	 [ifdef([A][M_PROG_GCJ],[AC_REQUIRE([A][M_PROG_GCJ])],
	   [AC_REQUIRE([A][C_PROG_GCJ_OR_A][M_PROG_GCJ])])])])])])
_LT_AC_SHELL_INIT([tagnames=${tagnames+${tagnames},}GCJ])
])# _LT_AC_LANG_GCJ


# AC_LIBTOOL_RC
# -------------
# enable support for Windows resource files
AC_DEFUN([AC_LIBTOOL_RC],
[AC_REQUIRE([LT_AC_PROG_RC])
_LT_AC_SHELL_INIT([tagnames=${tagnames+${tagnames},}RC])
])# AC_LIBTOOL_RC


# AC_LIBTOOL_LANG_C_CONFIG
# ------------------------
# Ensure that the configuration vars for the C compiler are
# suitably defined.  Those variables are subsequently used by
# AC_LIBTOOL_CONFIG to write the compiler configuration to `libtool'.
AC_DEFUN([AC_LIBTOOL_LANG_C_CONFIG], [_LT_AC_LANG_C_CONFIG])
AC_DEFUN([_LT_AC_LANG_C_CONFIG],
[lt_save_CC="$CC"
AC_LANG_PUSH(C)

# Source file extension for C test sources.
ac_ext=c

# Object file extension for compiled C test sources.
objext=o
_LT_AC_TAGVAR(objext, $1)=$objext

# Code to be used in simple compile tests
lt_simple_compile_test_code="int some_variable = 0;\n"

# Code to be used in simple link tests
lt_simple_link_test_code='int main(){return(0);}\n'

_LT_AC_SYS_COMPILER

# save warnings/boilerplate of simple test code
_LT_COMPILER_BOILERPLATE
_LT_LINKER_BOILERPLATE

## CAVEAT EMPTOR:
## There is no encapsulation within the following macros, do not change
## the running order or otherwise move them around unless you know exactly
## what you are doing...
AC_LIBTOOL_PROG_COMPILER_NO_RTTI($1)
AC_LIBTOOL_PROG_COMPILER_PIC($1)
AC_LIBTOOL_PROG_CC_C_O($1)
AC_LIBTOOL_SYS_HARD_LINK_LOCKS($1)
AC_LIBTOOL_PROG_LD_SHLIBS($1)
AC_LIBTOOL_SYS_DYNAMIC_LINKER($1)
AC_LIBTOOL_PROG_LD_HARDCODE_LIBPATH($1)
AC_LIBTOOL_SYS_LIB_STRIP
AC_LIBTOOL_DLOPEN_SELF

# Report which library types will actually be built
AC_MSG_CHECKING([if libtool supports shared libraries])
AC_MSG_RESULT([$can_build_shared])

AC_MSG_CHECKING([whether to build shared libraries])
test "$can_build_shared" = "no" && enable_shared=no

# On AIX, shared libraries and static libraries use the same namespace, and
# are all built from PIC.
case $host_os in
aix3*)
  test "$enable_shared" = yes && enable_static=no
  if test -n "$RANLIB"; then
    archive_cmds="$archive_cmds~\$RANLIB \$lib"
    postinstall_cmds='$RANLIB $lib'
  fi
  ;;

aix4* | aix5*)
  if test "$host_cpu" != ia64 && test "$aix_use_runtimelinking" = no ; then
    test "$enable_shared" = yes && enable_static=no
  fi
    ;;
esac
AC_MSG_RESULT([$enable_shared])

AC_MSG_CHECKING([whether to build static libraries])
# Make sure either enable_shared or enable_static is yes.
test "$enable_shared" = yes || enable_static=yes
AC_MSG_RESULT([$enable_static])

AC_LIBTOOL_CONFIG($1)

AC_LANG_POP
CC="$lt_save_CC"
])# AC_LIBTOOL_LANG_C_CONFIG


# AC_LIBTOOL_LANG_CXX_CONFIG
# --------------------------
# Ensure that the configuration vars for the C compiler are
# suitably defined.  Those variables are subsequently used by
# AC_LIBTOOL_CONFIG to write the compiler configuration to `libtool'.
AC_DEFUN([AC_LIBTOOL_LANG_CXX_CONFIG], [_LT_AC_LANG_CXX_CONFIG(CXX)])
AC_DEFUN([_LT_AC_LANG_CXX_CONFIG],
[AC_LANG_PUSH(C++)
AC_REQUIRE([AC_PROG_CXX])
AC_REQUIRE([_LT_AC_PROG_CXXCPP])

_LT_AC_TAGVAR(archive_cmds_need_lc, $1)=no
_LT_AC_TAGVAR(allow_undefined_flag, $1)=
_LT_AC_TAGVAR(always_export_symbols, $1)=no
_LT_AC_TAGVAR(archive_expsym_cmds, $1)=
_LT_AC_TAGVAR(export_dynamic_flag_spec, $1)=
_LT_AC_TAGVAR(hardcode_direct, $1)=no
_LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)=
_LT_AC_TAGVAR(hardcode_libdir_flag_spec_ld, $1)=
_LT_AC_TAGVAR(hardcode_libdir_separator, $1)=
_LT_AC_TAGVAR(hardcode_minus_L, $1)=no
_LT_AC_TAGVAR(hardcode_shlibpath_var, $1)=unsupported
_LT_AC_TAGVAR(hardcode_automatic, $1)=no
_LT_AC_TAGVAR(module_cmds, $1)=
_LT_AC_TAGVAR(module_expsym_cmds, $1)=
_LT_AC_TAGVAR(link_all_deplibs, $1)=unknown
_LT_AC_TAGVAR(old_archive_cmds, $1)=$old_archive_cmds
_LT_AC_TAGVAR(no_undefined_flag, $1)=
_LT_AC_TAGVAR(whole_archive_flag_spec, $1)=
_LT_AC_TAGVAR(enable_shared_with_static_runtimes, $1)=no

# Dependencies to place before and after the object being linked:
_LT_AC_TAGVAR(predep_objects, $1)=
_LT_AC_TAGVAR(postdep_objects, $1)=
_LT_AC_TAGVAR(predeps, $1)=
_LT_AC_TAGVAR(postdeps, $1)=
_LT_AC_TAGVAR(compiler_lib_search_path, $1)=

# Source file extension for C++ test sources.
ac_ext=cpp

# Object file extension for compiled C++ test sources.
objext=o
_LT_AC_TAGVAR(objext, $1)=$objext

# Code to be used in simple compile tests
lt_simple_compile_test_code="int some_variable = 0;\n"

# Code to be used in simple link tests
lt_simple_link_test_code='int main(int, char *[[]]) { return(0); }\n'

# ltmain only uses $CC for tagged configurations so make sure $CC is set.
_LT_AC_SYS_COMPILER

# save warnings/boilerplate of simple test code
_LT_COMPILER_BOILERPLATE
_LT_LINKER_BOILERPLATE

# Allow CC to be a program name with arguments.
lt_save_CC=$CC
lt_save_LD=$LD
lt_save_GCC=$GCC
GCC=$GXX
lt_save_with_gnu_ld=$with_gnu_ld
lt_save_path_LD=$lt_cv_path_LD
if test -n "${lt_cv_prog_gnu_ldcxx+set}"; then
  lt_cv_prog_gnu_ld=$lt_cv_prog_gnu_ldcxx
else
  $as_unset lt_cv_prog_gnu_ld
fi
if test -n "${lt_cv_path_LDCXX+set}"; then
  lt_cv_path_LD=$lt_cv_path_LDCXX
else
  $as_unset lt_cv_path_LD
fi
test -z "${LDCXX+set}" || LD=$LDCXX
CC=${CXX-"c++"}
compiler=$CC
_LT_AC_TAGVAR(compiler, $1)=$CC
_LT_CC_BASENAME([$compiler])

# We don't want -fno-exception wen compiling C++ code, so set the
# no_builtin_flag separately
if test "$GXX" = yes; then
  _LT_AC_TAGVAR(lt_prog_compiler_no_builtin_flag, $1)=' -fno-builtin'
else
  _LT_AC_TAGVAR(lt_prog_compiler_no_builtin_flag, $1)=
fi

if test "$GXX" = yes; then
  # Set up default GNU C++ configuration

  AC_PROG_LD

  # Check if GNU C++ uses GNU ld as the underlying linker, since the
  # archiving commands below assume that GNU ld is being used.
  if test "$with_gnu_ld" = yes; then
    _LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared -nostdlib $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags ${wl}-soname $wl$soname -o $lib'
    _LT_AC_TAGVAR(archive_expsym_cmds, $1)='$CC -shared -nostdlib $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags ${wl}-soname $wl$soname ${wl}-retain-symbols-file $wl$export_symbols -o $lib'

    _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='${wl}--rpath ${wl}$libdir'
    _LT_AC_TAGVAR(export_dynamic_flag_spec, $1)='${wl}--export-dynamic'

    # If archive_cmds runs LD, not CC, wlarc should be empty
    # XXX I think wlarc can be eliminated in ltcf-cxx, but I need to
    #     investigate it a little bit more. (MM)
    wlarc='${wl}'

    # ancient GNU ld didn't support --whole-archive et. al.
    if eval "`$CC -print-prog-name=ld` --help 2>&1" | \
	grep 'no-whole-archive' > /dev/null; then
      _LT_AC_TAGVAR(whole_archive_flag_spec, $1)="$wlarc"'--whole-archive$convenience '"$wlarc"'--no-whole-archive'
    else
      _LT_AC_TAGVAR(whole_archive_flag_spec, $1)=
    fi
  else
    with_gnu_ld=no
    wlarc=

    # A generic and very simple default shared library creation
    # command for GNU C++ for the case where it uses the native
    # linker, instead of GNU ld.  If possible, this setting should
    # overridden to take advantage of the native linker features on
    # the platform it is being used on.
    _LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared -nostdlib $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags -o $lib'
  fi

  # Commands to make compiler produce verbose output that lists
  # what "hidden" libraries, object files and flags are used when
  # linking a shared library.
  output_verbose_link_cmd='$CC -shared $CFLAGS -v conftest.$objext 2>&1 | grep "\-L"'

else
  GXX=no
  with_gnu_ld=no
  wlarc=
fi

# PORTME: fill in a description of your system's C++ link characteristics
AC_MSG_CHECKING([whether the $compiler linker ($LD) supports shared libraries])
_LT_AC_TAGVAR(ld_shlibs, $1)=yes
case $host_os in
  aix3*)
    # FIXME: insert proper C++ library support
    _LT_AC_TAGVAR(ld_shlibs, $1)=no
    ;;
  aix4* | aix5*)
    if test "$host_cpu" = ia64; then
      # On IA64, the linker does run time linking by default, so we don't
      # have to do anything special.
      aix_use_runtimelinking=no
      exp_sym_flag='-Bexport'
      no_entry_flag=""
    else
      aix_use_runtimelinking=no

      # Test if we are trying to use run time linking or normal
      # AIX style linking. If -brtl is somewhere in LDFLAGS, we
      # need to do runtime linking.
      case $host_os in aix4.[[23]]|aix4.[[23]].*|aix5*)
	for ld_flag in $LDFLAGS; do
	  case $ld_flag in
	  *-brtl*)
	    aix_use_runtimelinking=yes
	    break
	    ;;
	  esac
	done
	;;
      esac

      exp_sym_flag='-bexport'
      no_entry_flag='-bnoentry'
    fi

    # When large executables or shared objects are built, AIX ld can
    # have problems creating the table of contents.  If linking a library
    # or program results in "error TOC overflow" add -mminimal-toc to
    # CXXFLAGS/CFLAGS for g++/gcc.  In the cases where that is not
    # enough to fix the problem, add -Wl,-bbigtoc to LDFLAGS.

    _LT_AC_TAGVAR(archive_cmds, $1)=''
    _LT_AC_TAGVAR(hardcode_direct, $1)=yes
    _LT_AC_TAGVAR(hardcode_libdir_separator, $1)=':'
    _LT_AC_TAGVAR(link_all_deplibs, $1)=yes

    if test "$GXX" = yes; then
      case $host_os in aix4.[[012]]|aix4.[[012]].*)
      # We only want to do this on AIX 4.2 and lower, the check
      # below for broken collect2 doesn't work under 4.3+
	collect2name=`${CC} -print-prog-name=collect2`
	if test -f "$collect2name" && \
	   strings "$collect2name" | grep resolve_lib_name >/dev/null
	then
	  # We have reworked collect2
	  _LT_AC_TAGVAR(hardcode_direct, $1)=yes
	else
	  # We have old collect2
	  _LT_AC_TAGVAR(hardcode_direct, $1)=unsupported
	  # It fails to find uninstalled libraries when the uninstalled
	  # path is not listed in the libpath.  Setting hardcode_minus_L
	  # to unsupported forces relinking
	  _LT_AC_TAGVAR(hardcode_minus_L, $1)=yes
	  _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='-L$libdir'
	  _LT_AC_TAGVAR(hardcode_libdir_separator, $1)=
	fi
	;;
      esac
      shared_flag='-shared'
      if test "$aix_use_runtimelinking" = yes; then
	shared_flag="$shared_flag "'${wl}-G'
      fi
    else
      # not using gcc
      if test "$host_cpu" = ia64; then
	# VisualAge C++, Version 5.5 for AIX 5L for IA-64, Beta 3 Release
	# chokes on -Wl,-G. The following line is correct:
	shared_flag='-G'
      else
	if test "$aix_use_runtimelinking" = yes; then
	  shared_flag='${wl}-G'
	else
	  shared_flag='${wl}-bM:SRE'
	fi
      fi
    fi

    # It seems that -bexpall does not export symbols beginning with
    # underscore (_), so it is better to generate a list of symbols to export.
    _LT_AC_TAGVAR(always_export_symbols, $1)=yes
    if test "$aix_use_runtimelinking" = yes; then
      # Warning - without using the other runtime loading flags (-brtl),
      # -berok will link without error, but may produce a broken library.
      _LT_AC_TAGVAR(allow_undefined_flag, $1)='-berok'
      # Determine the default libpath from the value encoded in an empty executable.
      _LT_AC_SYS_LIBPATH_AIX
      _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='${wl}-blibpath:$libdir:'"$aix_libpath"

      _LT_AC_TAGVAR(archive_expsym_cmds, $1)="\$CC"' -o $output_objdir/$soname $libobjs $deplibs '"\${wl}$no_entry_flag"' $compiler_flags `if test "x${allow_undefined_flag}" != "x"; then echo "${wl}${allow_undefined_flag}"; else :; fi` '"\${wl}$exp_sym_flag:\$export_symbols $shared_flag"
     else
      if test "$host_cpu" = ia64; then
	_LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='${wl}-R $libdir:/usr/lib:/lib'
	_LT_AC_TAGVAR(allow_undefined_flag, $1)="-z nodefs"
	_LT_AC_TAGVAR(archive_expsym_cmds, $1)="\$CC $shared_flag"' -o $output_objdir/$soname $libobjs $deplibs '"\${wl}$no_entry_flag"' $compiler_flags ${wl}${allow_undefined_flag} '"\${wl}$exp_sym_flag:\$export_symbols"
      else
	# Determine the default libpath from the value encoded in an empty executable.
	_LT_AC_SYS_LIBPATH_AIX
	_LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='${wl}-blibpath:$libdir:'"$aix_libpath"
	# Warning - without using the other run time loading flags,
	# -berok will link without error, but may produce a broken library.
	_LT_AC_TAGVAR(no_undefined_flag, $1)=' ${wl}-bernotok'
	_LT_AC_TAGVAR(allow_undefined_flag, $1)=' ${wl}-berok'
	# Exported symbols can be pulled into shared objects from archives
	_LT_AC_TAGVAR(whole_archive_flag_spec, $1)='$convenience'
	_LT_AC_TAGVAR(archive_cmds_need_lc, $1)=yes
	# This is similar to how AIX traditionally builds its shared libraries.
	_LT_AC_TAGVAR(archive_expsym_cmds, $1)="\$CC $shared_flag"' -o $output_objdir/$soname $libobjs $deplibs ${wl}-bnoentry $compiler_flags ${wl}-bE:$export_symbols${allow_undefined_flag}~$AR $AR_FLAGS $output_objdir/$libname$release.a $output_objdir/$soname'
      fi
    fi
    ;;

  beos*)
    if $LD --help 2>&1 | grep ': supported targets:.* elf' > /dev/null; then
      _LT_AC_TAGVAR(allow_undefined_flag, $1)=unsupported
      # Joseph Beckenbach  says some releases of gcc
      # support --undefined.  This deserves some investigation.  FIXME
      _LT_AC_TAGVAR(archive_cmds, $1)='$CC -nostart $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib'
    else
      _LT_AC_TAGVAR(ld_shlibs, $1)=no
    fi
    ;;

  chorus*)
    case $cc_basename in
      *)
	# FIXME: insert proper C++ library support
	_LT_AC_TAGVAR(ld_shlibs, $1)=no
	;;
    esac
    ;;

  cygwin* | mingw* | pw32*)
    # _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1) is actually meaningless,
    # as there is no search path for DLLs.
    _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='-L$libdir'
    _LT_AC_TAGVAR(allow_undefined_flag, $1)=unsupported
    _LT_AC_TAGVAR(always_export_symbols, $1)=no
    _LT_AC_TAGVAR(enable_shared_with_static_runtimes, $1)=yes

    if $LD --help 2>&1 | grep 'auto-import' > /dev/null; then
      _LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared -nostdlib $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags -o $output_objdir/$soname ${wl}--enable-auto-image-base -Xlinker --out-implib -Xlinker $lib'
      # If the export-symbols file already is a .def file (1st line
      # is EXPORTS), use it as is; otherwise, prepend...
      _LT_AC_TAGVAR(archive_expsym_cmds, $1)='if test "x`$SED 1q $export_symbols`" = xEXPORTS; then
	cp $export_symbols $output_objdir/$soname.def;
      else
	echo EXPORTS > $output_objdir/$soname.def;
	cat $export_symbols >> $output_objdir/$soname.def;
      fi~
      $CC -shared -nostdlib $output_objdir/$soname.def $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags -o $output_objdir/$soname ${wl}--enable-auto-image-base -Xlinker --out-implib -Xlinker $lib'
    else
      _LT_AC_TAGVAR(ld_shlibs, $1)=no
    fi
  ;;
      darwin* | rhapsody*)
        case $host_os in
        rhapsody* | darwin1.[[012]])
         _LT_AC_TAGVAR(allow_undefined_flag, $1)='${wl}-undefined ${wl}suppress'
         ;;
       *) # Darwin 1.3 on
         if test -z ${MACOSX_DEPLOYMENT_TARGET} ; then
           _LT_AC_TAGVAR(allow_undefined_flag, $1)='${wl}-flat_namespace ${wl}-undefined ${wl}suppress'
         else
           case ${MACOSX_DEPLOYMENT_TARGET} in
             10.[[012]])
               _LT_AC_TAGVAR(allow_undefined_flag, $1)='${wl}-flat_namespace ${wl}-undefined ${wl}suppress'
               ;;
             10.*)
               _LT_AC_TAGVAR(allow_undefined_flag, $1)='${wl}-undefined ${wl}dynamic_lookup'
               ;;
           esac
         fi
         ;;
        esac
      _LT_AC_TAGVAR(archive_cmds_need_lc, $1)=no
      _LT_AC_TAGVAR(hardcode_direct, $1)=no
      _LT_AC_TAGVAR(hardcode_automatic, $1)=yes
      _LT_AC_TAGVAR(hardcode_shlibpath_var, $1)=unsupported
      _LT_AC_TAGVAR(whole_archive_flag_spec, $1)=''
      _LT_AC_TAGVAR(link_all_deplibs, $1)=yes

    if test "$GXX" = yes ; then
      lt_int_apple_cc_single_mod=no
      output_verbose_link_cmd='echo'
      if $CC -dumpspecs 2>&1 | $EGREP 'single_module' >/dev/null ; then
       lt_int_apple_cc_single_mod=yes
      fi
      if test "X$lt_int_apple_cc_single_mod" = Xyes ; then
       _LT_AC_TAGVAR(archive_cmds, $1)='$CC -dynamiclib -single_module $allow_undefined_flag -o $lib $libobjs $deplibs $compiler_flags -install_name $rpath/$soname $verstring'
      else
          _LT_AC_TAGVAR(archive_cmds, $1)='$CC -r -keep_private_externs -nostdlib -o ${lib}-master.o $libobjs~$CC -dynamiclib $allow_undefined_flag -o $lib ${lib}-master.o $deplibs $compiler_flags -install_name $rpath/$soname $verstring'
        fi
        _LT_AC_TAGVAR(module_cmds, $1)='$CC $allow_undefined_flag -o $lib -bundle $libobjs $deplibs$compiler_flags'
        # Don't fix this by using the ld -exported_symbols_list flag, it doesn't exist in older darwin lds
          if test "X$lt_int_apple_cc_single_mod" = Xyes ; then
            _LT_AC_TAGVAR(archive_expsym_cmds, $1)='sed -e "s,#.*,," -e "s,^[    ]*,," -e "s,^\(..*\),_&," < $export_symbols > $output_objdir/${libname}-symbols.expsym~$CC -dynamiclib -single_module $allow_undefined_flag -o $lib $libobjs $deplibs $compiler_flags -install_name $rpath/$soname $verstring~nmedit -s $output_objdir/${libname}-symbols.expsym ${lib}'
          else
            _LT_AC_TAGVAR(archive_expsym_cmds, $1)='sed -e "s,#.*,," -e "s,^[    ]*,," -e "s,^\(..*\),_&," < $export_symbols > $output_objdir/${libname}-symbols.expsym~$CC -r -keep_private_externs -nostdlib -o ${lib}-master.o $libobjs~$CC -dynamiclib $allow_undefined_flag -o $lib ${lib}-master.o $deplibs $compiler_flags -install_name $rpath/$soname $verstring~nmedit -s $output_objdir/${libname}-symbols.expsym ${lib}'
          fi
            _LT_AC_TAGVAR(module_expsym_cmds, $1)='sed -e "s,#.*,," -e "s,^[    ]*,," -e "s,^\(..*\),_&," < $export_symbols > $output_objdir/${libname}-symbols.expsym~$CC $allow_undefined_flag  -o $lib -bundle $libobjs $deplibs$compiler_flags~nmedit -s $output_objdir/${libname}-symbols.expsym ${lib}'
      else
      case $cc_basename in
        xlc*)
         output_verbose_link_cmd='echo'
          _LT_AC_TAGVAR(archive_cmds, $1)='$CC -qmkshrobj ${wl}-single_module $allow_undefined_flag -o $lib $libobjs $deplibs $compiler_flags ${wl}-install_name ${wl}`echo $rpath/$soname` $verstring'
          _LT_AC_TAGVAR(module_cmds, $1)='$CC $allow_undefined_flag -o $lib -bundle $libobjs $deplibs$compiler_flags'
          # Don't fix this by using the ld -exported_symbols_list flag, it doesn't exist in older darwin lds
          _LT_AC_TAGVAR(archive_expsym_cmds, $1)='sed -e "s,#.*,," -e "s,^[    ]*,," -e "s,^\(..*\),_&," < $export_symbols > $output_objdir/${libname}-symbols.expsym~$CC -qmkshrobj ${wl}-single_module $allow_undefined_flag -o $lib $libobjs $deplibs $compiler_flags ${wl}-install_name ${wl}$rpath/$soname $verstring~nmedit -s $output_objdir/${libname}-symbols.expsym ${lib}'
          _LT_AC_TAGVAR(module_expsym_cmds, $1)='sed -e "s,#.*,," -e "s,^[    ]*,," -e "s,^\(..*\),_&," < $export_symbols > $output_objdir/${libname}-symbols.expsym~$CC $allow_undefined_flag  -o $lib -bundle $libobjs $deplibs$compiler_flags~nmedit -s $output_objdir/${libname}-symbols.expsym ${lib}'
          ;;
       *)
         _LT_AC_TAGVAR(ld_shlibs, $1)=no
          ;;
      esac
      fi
        ;;

  dgux*)
    case $cc_basename in
      ec++*)
	# FIXME: insert proper C++ library support
	_LT_AC_TAGVAR(ld_shlibs, $1)=no
	;;
      ghcx*)
	# Green Hills C++ Compiler
	# FIXME: insert proper C++ library support
	_LT_AC_TAGVAR(ld_shlibs, $1)=no
	;;
      *)
	# FIXME: insert proper C++ library support
	_LT_AC_TAGVAR(ld_shlibs, $1)=no
	;;
    esac
    ;;
  freebsd[[12]]*)
    # C++ shared libraries reported to be fairly broken before switch to ELF
    _LT_AC_TAGVAR(ld_shlibs, $1)=no
    ;;
  freebsd-elf*)
    _LT_AC_TAGVAR(archive_cmds_need_lc, $1)=no
    ;;
  freebsd* | kfreebsd*-gnu | dragonfly*)
    # FreeBSD 3 and later use GNU C++ and GNU ld with standard ELF
    # conventions
    _LT_AC_TAGVAR(ld_shlibs, $1)=yes
    ;;
  gnu*)
    ;;
  hpux9*)
    _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='${wl}+b ${wl}$libdir'
    _LT_AC_TAGVAR(hardcode_libdir_separator, $1)=:
    _LT_AC_TAGVAR(export_dynamic_flag_spec, $1)='${wl}-E'
    _LT_AC_TAGVAR(hardcode_direct, $1)=yes
    _LT_AC_TAGVAR(hardcode_minus_L, $1)=yes # Not in the search PATH,
				# but as the default
				# location of the library.

    case $cc_basename in
    CC*)
      # FIXME: insert proper C++ library support
      _LT_AC_TAGVAR(ld_shlibs, $1)=no
      ;;
    aCC*)
      _LT_AC_TAGVAR(archive_cmds, $1)='$rm $output_objdir/$soname~$CC -b ${wl}+b ${wl}$install_libdir -o $output_objdir/$soname $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags~test $output_objdir/$soname = $lib || mv $output_objdir/$soname $lib'
      # Commands to make compiler produce verbose output that lists
      # what "hidden" libraries, object files and flags are used when
      # linking a shared library.
      #
      # There doesn't appear to be a way to prevent this compiler from
      # explicitly linking system object files so we need to strip them
      # from the output so that they don't get included in the library
      # dependencies.
      output_verbose_link_cmd='templist=`($CC -b $CFLAGS -v conftest.$objext 2>&1) | grep "[[-]]L"`; list=""; for z in $templist; do case $z in conftest.$objext) list="$list $z";; *.$objext);; *) list="$list $z";;esac; done; echo $list'
      ;;
    *)
      if test "$GXX" = yes; then
        _LT_AC_TAGVAR(archive_cmds, $1)='$rm $output_objdir/$soname~$CC -shared -nostdlib -fPIC ${wl}+b ${wl}$install_libdir -o $output_objdir/$soname $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags~test $output_objdir/$soname = $lib || mv $output_objdir/$soname $lib'
      else
        # FIXME: insert proper C++ library support
        _LT_AC_TAGVAR(ld_shlibs, $1)=no
      fi
      ;;
    esac
    ;;
  hpux10*|hpux11*)
    if test $with_gnu_ld = no; then
      _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='${wl}+b ${wl}$libdir'
      _LT_AC_TAGVAR(hardcode_libdir_separator, $1)=:

      case $host_cpu in
      hppa*64*|ia64*)
	_LT_AC_TAGVAR(hardcode_libdir_flag_spec_ld, $1)='+b $libdir'
        ;;
      *)
	_LT_AC_TAGVAR(export_dynamic_flag_spec, $1)='${wl}-E'
        ;;
      esac
    fi
    case $host_cpu in
    hppa*64*|ia64*)
      _LT_AC_TAGVAR(hardcode_direct, $1)=no
      _LT_AC_TAGVAR(hardcode_shlibpath_var, $1)=no
      ;;
    *)
      _LT_AC_TAGVAR(hardcode_direct, $1)=yes
      _LT_AC_TAGVAR(hardcode_minus_L, $1)=yes # Not in the search PATH,
					      # but as the default
					      # location of the library.
      ;;
    esac

    case $cc_basename in
      CC*)
	# FIXME: insert proper C++ library support
	_LT_AC_TAGVAR(ld_shlibs, $1)=no
	;;
      aCC*)
	case $host_cpu in
	hppa*64*)
	  _LT_AC_TAGVAR(archive_cmds, $1)='$CC -b ${wl}+h ${wl}$soname -o $lib $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags'
	  ;;
	ia64*)
	  _LT_AC_TAGVAR(archive_cmds, $1)='$CC -b ${wl}+h ${wl}$soname ${wl}+nodefaultrpath -o $lib $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags'
	  ;;
	*)
	  _LT_AC_TAGVAR(archive_cmds, $1)='$CC -b ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags'
	  ;;
	esac
	# Commands to make compiler produce verbose output that lists
	# what "hidden" libraries, object files and flags are used when
	# linking a shared library.
	#
	# There doesn't appear to be a way to prevent this compiler from
	# explicitly linking system object files so we need to strip them
	# from the output so that they don't get included in the library
	# dependencies.
	output_verbose_link_cmd='templist=`($CC -b $CFLAGS -v conftest.$objext 2>&1) | grep "\-L"`; list=""; for z in $templist; do case $z in conftest.$objext) list="$list $z";; *.$objext);; *) list="$list $z";;esac; done; echo $list'
	;;
      *)
	if test "$GXX" = yes; then
	  if test $with_gnu_ld = no; then
	    case $host_cpu in
	    hppa*64*)
	      _LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared -nostdlib -fPIC ${wl}+h ${wl}$soname -o $lib $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags'
	      ;;
	    ia64*)
	      _LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared -nostdlib -fPIC ${wl}+h ${wl}$soname ${wl}+nodefaultrpath -o $lib $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags'
	      ;;
	    *)
	      _LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared -nostdlib -fPIC ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags'
	      ;;
	    esac
	  fi
	else
	  # FIXME: insert proper C++ library support
	  _LT_AC_TAGVAR(ld_shlibs, $1)=no
	fi
	;;
    esac
    ;;
  interix3*)
    _LT_AC_TAGVAR(hardcode_direct, $1)=no
    _LT_AC_TAGVAR(hardcode_shlibpath_var, $1)=no
    _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='${wl}-rpath,$libdir'
    _LT_AC_TAGVAR(export_dynamic_flag_spec, $1)='${wl}-E'
    # Hack: On Interix 3.x, we cannot compile PIC because of a broken gcc.
    # Instead, shared libraries are loaded at an image base (0x10000000 by
    # default) and relocated if they conflict, which is a slow very memory
    # consuming and fragmenting process.  To avoid this, we pick a random,
    # 256 KiB-aligned image base between 0x50000000 and 0x6FFC0000 at link
    # time.  Moving up from 0x10000000 also allows more sbrk(2) space.
    _LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags ${wl}-h,$soname ${wl}--image-base,`expr ${RANDOM-$$} % 4096 / 2 \* 262144 + 1342177280` -o $lib'
    _LT_AC_TAGVAR(archive_expsym_cmds, $1)='sed "s,^,_," $export_symbols >$output_objdir/$soname.expsym~$CC -shared $pic_flag $libobjs $deplibs $compiler_flags ${wl}-h,$soname ${wl}--retain-symbols-file,$output_objdir/$soname.expsym ${wl}--image-base,`expr ${RANDOM-$$} % 4096 / 2 \* 262144 + 1342177280` -o $lib'
    ;;
  irix5* | irix6*)
    case $cc_basename in
      CC*)
	# SGI C++
	_LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared -all -multigot $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags -soname $soname `test -n "$verstring" && echo -set_version $verstring` -update_registry ${output_objdir}/so_locations -o $lib'

	# Archives containing C++ object files must be created using
	# "CC -ar", where "CC" is the IRIX C++ compiler.  This is
	# necessary to make sure instantiated templates are included
	# in the archive.
	_LT_AC_TAGVAR(old_archive_cmds, $1)='$CC -ar -WR,-u -o $oldlib $oldobjs'
	;;
      *)
	if test "$GXX" = yes; then
	  if test "$with_gnu_ld" = no; then
	    _LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared -nostdlib $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && echo ${wl}-set_version ${wl}$verstring` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib'
	  else
	    _LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared -nostdlib $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && echo ${wl}-set_version ${wl}$verstring` -o $lib'
	  fi
	fi
	_LT_AC_TAGVAR(link_all_deplibs, $1)=yes
	;;
    esac
    _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='${wl}-rpath ${wl}$libdir'
    _LT_AC_TAGVAR(hardcode_libdir_separator, $1)=:
    ;;
  linux*)
    case $cc_basename in
      KCC*)
	# Kuck and Associates, Inc. (KAI) C++ Compiler

	# KCC will only create a shared library if the output file
	# ends with ".so" (or ".sl" for HP-UX), so rename the library
	# to its proper name (with version) after linking.
	_LT_AC_TAGVAR(archive_cmds, $1)='tempext=`echo $shared_ext | $SED -e '\''s/\([[^()0-9A-Za-z{}]]\)/\\\\\1/g'\''`; templib=`echo $lib | $SED -e "s/\${tempext}\..*/.so/"`; $CC $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags --soname $soname -o \$templib; mv \$templib $lib'
	_LT_AC_TAGVAR(archive_expsym_cmds, $1)='tempext=`echo $shared_ext | $SED -e '\''s/\([[^()0-9A-Za-z{}]]\)/\\\\\1/g'\''`; templib=`echo $lib | $SED -e "s/\${tempext}\..*/.so/"`; $CC $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags --soname $soname -o \$templib ${wl}-retain-symbols-file,$export_symbols; mv \$templib $lib'
	# Commands to make compiler produce verbose output that lists
	# what "hidden" libraries, object files and flags are used when
	# linking a shared library.
	#
	# There doesn't appear to be a way to prevent this compiler from
	# explicitly linking system object files so we need to strip them
	# from the output so that they don't get included in the library
	# dependencies.
	output_verbose_link_cmd='templist=`$CC $CFLAGS -v conftest.$objext -o libconftest$shared_ext 2>&1 | grep "ld"`; rm -f libconftest$shared_ext; list=""; for z in $templist; do case $z in conftest.$objext) list="$list $z";; *.$objext);; *) list="$list $z";;esac; done; echo $list'

	_LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='${wl}--rpath,$libdir'
	_LT_AC_TAGVAR(export_dynamic_flag_spec, $1)='${wl}--export-dynamic'

	# Archives containing C++ object files must be created using
	# "CC -Bstatic", where "CC" is the KAI C++ compiler.
	_LT_AC_TAGVAR(old_archive_cmds, $1)='$CC -Bstatic -o $oldlib $oldobjs'
	;;
      icpc*)
	# Intel C++
	with_gnu_ld=yes
	# version 8.0 and above of icpc choke on multiply defined symbols
	# if we add $predep_objects and $postdep_objects, however 7.1 and
	# earlier do not add the objects themselves.
	case `$CC -V 2>&1` in
	*"Version 7."*)
  	  _LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags ${wl}-soname $wl$soname -o $lib'
  	  _LT_AC_TAGVAR(archive_expsym_cmds, $1)='$CC -shared $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags ${wl}-soname $wl$soname ${wl}-retain-symbols-file $wl$export_symbols -o $lib'
	  ;;
	*)  # Version 8.0 or newer
	  tmp_idyn=
	  case $host_cpu in
	    ia64*) tmp_idyn=' -i_dynamic';;
	  esac
  	  _LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared'"$tmp_idyn"' $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib'
	  _LT_AC_TAGVAR(archive_expsym_cmds, $1)='$CC -shared'"$tmp_idyn"' $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-retain-symbols-file $wl$export_symbols -o $lib'
	  ;;
	esac
	_LT_AC_TAGVAR(archive_cmds_need_lc, $1)=no
	_LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='${wl}-rpath,$libdir'
	_LT_AC_TAGVAR(export_dynamic_flag_spec, $1)='${wl}--export-dynamic'
	_LT_AC_TAGVAR(whole_archive_flag_spec, $1)='${wl}--whole-archive$convenience ${wl}--no-whole-archive'
	;;
      pgCC*)
        # Portland Group C++ compiler
	_LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared $pic_flag $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags ${wl}-soname ${wl}$soname -o $lib'
  	_LT_AC_TAGVAR(archive_expsym_cmds, $1)='$CC -shared $pic_flag $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags ${wl}-soname ${wl}$soname ${wl}-retain-symbols-file ${wl}$export_symbols -o $lib'

	_LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='${wl}--rpath ${wl}$libdir'
	_LT_AC_TAGVAR(export_dynamic_flag_spec, $1)='${wl}--export-dynamic'
	_LT_AC_TAGVAR(whole_archive_flag_spec, $1)='${wl}--whole-archive`for conv in $convenience\"\"; do test  -n \"$conv\" && new_convenience=\"$new_convenience,$conv\"; done; $echo \"$new_convenience\"` ${wl}--no-whole-archive'
        ;;
      cxx*)
	# Compaq C++
	_LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags ${wl}-soname $wl$soname -o $lib'
	_LT_AC_TAGVAR(archive_expsym_cmds, $1)='$CC -shared $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags ${wl}-soname $wl$soname  -o $lib ${wl}-retain-symbols-file $wl$export_symbols'

	runpath_var=LD_RUN_PATH
	_LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='-rpath $libdir'
	_LT_AC_TAGVAR(hardcode_libdir_separator, $1)=:

	# Commands to make compiler produce verbose output that lists
	# what "hidden" libraries, object files and flags are used when
	# linking a shared library.
	#
	# There doesn't appear to be a way to prevent this compiler from
	# explicitly linking system object files so we need to strip them
	# from the output so that they don't get included in the library
	# dependencies.
	output_verbose_link_cmd='templist=`$CC -shared $CFLAGS -v conftest.$objext 2>&1 | grep "ld"`; templist=`echo $templist | $SED "s/\(^.*ld.*\)\( .*ld .*$\)/\1/"`; list=""; for z in $templist; do case $z in conftest.$objext) list="$list $z";; *.$objext);; *) list="$list $z";;esac; done; echo $list'
	;;
    esac
    ;;
  lynxos*)
    # FIXME: insert proper C++ library support
    _LT_AC_TAGVAR(ld_shlibs, $1)=no
    ;;
  m88k*)
    # FIXME: insert proper C++ library support
    _LT_AC_TAGVAR(ld_shlibs, $1)=no
    ;;
  mvs*)
    case $cc_basename in
      cxx*)
	# FIXME: insert proper C++ library support
	_LT_AC_TAGVAR(ld_shlibs, $1)=no
	;;
      *)
	# FIXME: insert proper C++ library support
	_LT_AC_TAGVAR(ld_shlibs, $1)=no
	;;
    esac
    ;;
  netbsd*)
    if echo __ELF__ | $CC -E - | grep __ELF__ >/dev/null; then
      _LT_AC_TAGVAR(archive_cmds, $1)='$LD -Bshareable  -o $lib $predep_objects $libobjs $deplibs $postdep_objects $linker_flags'
      wlarc=
      _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='-R$libdir'
      _LT_AC_TAGVAR(hardcode_direct, $1)=yes
      _LT_AC_TAGVAR(hardcode_shlibpath_var, $1)=no
    fi
    # Workaround some broken pre-1.5 toolchains
    output_verbose_link_cmd='$CC -shared $CFLAGS -v conftest.$objext 2>&1 | grep conftest.$objext | $SED -e "s:-lgcc -lc -lgcc::"'
    ;;
  openbsd2*)
    # C++ shared libraries are fairly broken
    _LT_AC_TAGVAR(ld_shlibs, $1)=no
    ;;
  openbsd*)
    _LT_AC_TAGVAR(hardcode_direct, $1)=yes
    _LT_AC_TAGVAR(hardcode_shlibpath_var, $1)=no
    _LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared $pic_flag $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags -o $lib'
    _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='${wl}-rpath,$libdir'
    if test -z "`echo __ELF__ | $CC -E - | grep __ELF__`" || test "$host_os-$host_cpu" = "openbsd2.8-powerpc"; then
      _LT_AC_TAGVAR(archive_expsym_cmds, $1)='$CC -shared $pic_flag $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags ${wl}-retain-symbols-file,$export_symbols -o $lib'
      _LT_AC_TAGVAR(export_dynamic_flag_spec, $1)='${wl}-E'
      _LT_AC_TAGVAR(whole_archive_flag_spec, $1)="$wlarc"'--whole-archive$convenience '"$wlarc"'--no-whole-archive'
    fi
    output_verbose_link_cmd='echo'
    ;;
  osf3*)
    case $cc_basename in
      KCC*)
	# Kuck and Associates, Inc. (KAI) C++ Compiler

	# KCC will only create a shared library if the output file
	# ends with ".so" (or ".sl" for HP-UX), so rename the library
	# to its proper name (with version) after linking.
	_LT_AC_TAGVAR(archive_cmds, $1)='tempext=`echo $shared_ext | $SED -e '\''s/\([[^()0-9A-Za-z{}]]\)/\\\\\1/g'\''`; templib=`echo $lib | $SED -e "s/\${tempext}\..*/.so/"`; $CC $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags --soname $soname -o \$templib; mv \$templib $lib'

	_LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='${wl}-rpath,$libdir'
	_LT_AC_TAGVAR(hardcode_libdir_separator, $1)=:

	# Archives containing C++ object files must be created using
	# "CC -Bstatic", where "CC" is the KAI C++ compiler.
	_LT_AC_TAGVAR(old_archive_cmds, $1)='$CC -Bstatic -o $oldlib $oldobjs'

	;;
      RCC*)
	# Rational C++ 2.4.1
	# FIXME: insert proper C++ library support
	_LT_AC_TAGVAR(ld_shlibs, $1)=no
	;;
      cxx*)
	_LT_AC_TAGVAR(allow_undefined_flag, $1)=' ${wl}-expect_unresolved ${wl}\*'
	_LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared${allow_undefined_flag} $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags ${wl}-soname $soname `test -n "$verstring" && echo ${wl}-set_version $verstring` -update_registry ${output_objdir}/so_locations -o $lib'

	_LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='${wl}-rpath ${wl}$libdir'
	_LT_AC_TAGVAR(hardcode_libdir_separator, $1)=:

	# Commands to make compiler produce verbose output that lists
	# what "hidden" libraries, object files and flags are used when
	# linking a shared library.
	#
	# There doesn't appear to be a way to prevent this compiler from
	# explicitly linking system object files so we need to strip them
	# from the output so that they don't get included in the library
	# dependencies.
	output_verbose_link_cmd='templist=`$CC -shared $CFLAGS -v conftest.$objext 2>&1 | grep "ld" | grep -v "ld:"`; templist=`echo $templist | $SED "s/\(^.*ld.*\)\( .*ld.*$\)/\1/"`; list=""; for z in $templist; do case $z in conftest.$objext) list="$list $z";; *.$objext);; *) list="$list $z";;esac; done; echo $list'
	;;
      *)
	if test "$GXX" = yes && test "$with_gnu_ld" = no; then
	  _LT_AC_TAGVAR(allow_undefined_flag, $1)=' ${wl}-expect_unresolved ${wl}\*'
	  _LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared -nostdlib ${allow_undefined_flag} $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && echo ${wl}-set_version ${wl}$verstring` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib'

	  _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='${wl}-rpath ${wl}$libdir'
	  _LT_AC_TAGVAR(hardcode_libdir_separator, $1)=:

	  # Commands to make compiler produce verbose output that lists
	  # what "hidden" libraries, object files and flags are used when
	  # linking a shared library.
	  output_verbose_link_cmd='$CC -shared $CFLAGS -v conftest.$objext 2>&1 | grep "\-L"'

	else
	  # FIXME: insert proper C++ library support
	  _LT_AC_TAGVAR(ld_shlibs, $1)=no
	fi
	;;
    esac
    ;;
  osf4* | osf5*)
    case $cc_basename in
      KCC*)
	# Kuck and Associates, Inc. (KAI) C++ Compiler

	# KCC will only create a shared library if the output file
	# ends with ".so" (or ".sl" for HP-UX), so rename the library
	# to its proper name (with version) after linking.
	_LT_AC_TAGVAR(archive_cmds, $1)='tempext=`echo $shared_ext | $SED -e '\''s/\([[^()0-9A-Za-z{}]]\)/\\\\\1/g'\''`; templib=`echo $lib | $SED -e "s/\${tempext}\..*/.so/"`; $CC $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags --soname $soname -o \$templib; mv \$templib $lib'

	_LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='${wl}-rpath,$libdir'
	_LT_AC_TAGVAR(hardcode_libdir_separator, $1)=:

	# Archives containing C++ object files must be created using
	# the KAI C++ compiler.
	_LT_AC_TAGVAR(old_archive_cmds, $1)='$CC -o $oldlib $oldobjs'
	;;
      RCC*)
	# Rational C++ 2.4.1
	# FIXME: insert proper C++ library support
	_LT_AC_TAGVAR(ld_shlibs, $1)=no
	;;
      cxx*)
	_LT_AC_TAGVAR(allow_undefined_flag, $1)=' -expect_unresolved \*'
	_LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared${allow_undefined_flag} $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags -msym -soname $soname `test -n "$verstring" && echo -set_version $verstring` -update_registry ${output_objdir}/so_locations -o $lib'
	_LT_AC_TAGVAR(archive_expsym_cmds, $1)='for i in `cat $export_symbols`; do printf "%s %s\\n" -exported_symbol "\$i" >> $lib.exp; done~
	  echo "-hidden">> $lib.exp~
	  $CC -shared$allow_undefined_flag $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags -msym -soname $soname -Wl,-input -Wl,$lib.exp  `test -n "$verstring" && echo -set_version	$verstring` -update_registry ${output_objdir}/so_locations -o $lib~
	  $rm $lib.exp'

	_LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='-rpath $libdir'
	_LT_AC_TAGVAR(hardcode_libdir_separator, $1)=:

	# Commands to make compiler produce verbose output that lists
	# what "hidden" libraries, object files and flags are used when
	# linking a shared library.
	#
	# There doesn't appear to be a way to prevent this compiler from
	# explicitly linking system object files so we need to strip them
	# from the output so that they don't get included in the library
	# dependencies.
	output_verbose_link_cmd='templist=`$CC -shared $CFLAGS -v conftest.$objext 2>&1 | grep "ld" | grep -v "ld:"`; templist=`echo $templist | $SED "s/\(^.*ld.*\)\( .*ld.*$\)/\1/"`; list=""; for z in $templist; do case $z in conftest.$objext) list="$list $z";; *.$objext);; *) list="$list $z";;esac; done; echo $list'
	;;
      *)
	if test "$GXX" = yes && test "$with_gnu_ld" = no; then
	  _LT_AC_TAGVAR(allow_undefined_flag, $1)=' ${wl}-expect_unresolved ${wl}\*'
	 _LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared -nostdlib ${allow_undefined_flag} $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags ${wl}-msym ${wl}-soname ${wl}$soname `test -n "$verstring" && echo ${wl}-set_version ${wl}$verstring` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib'

	  _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='${wl}-rpath ${wl}$libdir'
	  _LT_AC_TAGVAR(hardcode_libdir_separator, $1)=:

	  # Commands to make compiler produce verbose output that lists
	  # what "hidden" libraries, object files and flags are used when
	  # linking a shared library.
	  output_verbose_link_cmd='$CC -shared $CFLAGS -v conftest.$objext 2>&1 | grep "\-L"'

	else
	  # FIXME: insert proper C++ library support
	  _LT_AC_TAGVAR(ld_shlibs, $1)=no
	fi
	;;
    esac
    ;;
  psos*)
    # FIXME: insert proper C++ library support
    _LT_AC_TAGVAR(ld_shlibs, $1)=no
    ;;
  sunos4*)
    case $cc_basename in
      CC*)
	# Sun C++ 4.x
	# FIXME: insert proper C++ library support
	_LT_AC_TAGVAR(ld_shlibs, $1)=no
	;;
      lcc*)
	# Lucid
	# FIXME: insert proper C++ library support
	_LT_AC_TAGVAR(ld_shlibs, $1)=no
	;;
      *)
	# FIXME: insert proper C++ library support
	_LT_AC_TAGVAR(ld_shlibs, $1)=no
	;;
    esac
    ;;
  solaris*)
    case $cc_basename in
      CC*)
	# Sun C++ 4.2, 5.x and Centerline C++
        _LT_AC_TAGVAR(archive_cmds_need_lc,$1)=yes
	_LT_AC_TAGVAR(no_undefined_flag, $1)=' -zdefs'
	_LT_AC_TAGVAR(archive_cmds, $1)='$CC -G${allow_undefined_flag}  -h$soname -o $lib $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags'
	_LT_AC_TAGVAR(archive_expsym_cmds, $1)='$echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~$echo "local: *; };" >> $lib.exp~
	$CC -G${allow_undefined_flag}  ${wl}-M ${wl}$lib.exp -h$soname -o $lib $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags~$rm $lib.exp'

	_LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='-R$libdir'
	_LT_AC_TAGVAR(hardcode_shlibpath_var, $1)=no
	case $host_os in
	  solaris2.[[0-5]] | solaris2.[[0-5]].*) ;;
	  *)
	    # The C++ compiler is used as linker so we must use $wl
	    # flag to pass the commands to the underlying system
	    # linker. We must also pass each convience library through
	    # to the system linker between allextract/defaultextract.
	    # The C++ compiler will combine linker options so we
	    # cannot just pass the convience library names through
	    # without $wl.
	    # Supported since Solaris 2.6 (maybe 2.5.1?)
	    _LT_AC_TAGVAR(whole_archive_flag_spec, $1)='${wl}-z ${wl}allextract`for conv in $convenience\"\"; do test -n \"$conv\" && new_convenience=\"$new_convenience,$conv\"; done; $echo \"$new_convenience\"` ${wl}-z ${wl}defaultextract'
	    ;;
	esac
	_LT_AC_TAGVAR(link_all_deplibs, $1)=yes

	output_verbose_link_cmd='echo'

	# Archives containing C++ object files must be created using
	# "CC -xar", where "CC" is the Sun C++ compiler.  This is
	# necessary to make sure instantiated templates are included
	# in the archive.
	_LT_AC_TAGVAR(old_archive_cmds, $1)='$CC -xar -o $oldlib $oldobjs'
	;;
      gcx*)
	# Green Hills C++ Compiler
	_LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags ${wl}-h $wl$soname -o $lib'

	# The C++ compiler must be used to create the archive.
	_LT_AC_TAGVAR(old_archive_cmds, $1)='$CC $LDFLAGS -archive -o $oldlib $oldobjs'
	;;
      *)
	# GNU C++ compiler with Solaris linker
	if test "$GXX" = yes && test "$with_gnu_ld" = no; then
	  _LT_AC_TAGVAR(no_undefined_flag, $1)=' ${wl}-z ${wl}defs'
	  if $CC --version | grep -v '^2\.7' > /dev/null; then
	    _LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared -nostdlib $LDFLAGS $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags ${wl}-h $wl$soname -o $lib'
	    _LT_AC_TAGVAR(archive_expsym_cmds, $1)='$echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~$echo "local: *; };" >> $lib.exp~
		$CC -shared -nostdlib ${wl}-M $wl$lib.exp -o $lib $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags~$rm $lib.exp'

	    # Commands to make compiler produce verbose output that lists
	    # what "hidden" libraries, object files and flags are used when
	    # linking a shared library.
	    output_verbose_link_cmd="$CC -shared $CFLAGS -v conftest.$objext 2>&1 | grep \"\-L\""
	  else
	    # g++ 2.7 appears to require `-G' NOT `-shared' on this
	    # platform.
	    _LT_AC_TAGVAR(archive_cmds, $1)='$CC -G -nostdlib $LDFLAGS $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags ${wl}-h $wl$soname -o $lib'
	    _LT_AC_TAGVAR(archive_expsym_cmds, $1)='$echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~$echo "local: *; };" >> $lib.exp~
		$CC -G -nostdlib ${wl}-M $wl$lib.exp -o $lib $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags~$rm $lib.exp'

	    # Commands to make compiler produce verbose output that lists
	    # what "hidden" libraries, object files and flags are used when
	    # linking a shared library.
	    output_verbose_link_cmd="$CC -G $CFLAGS -v conftest.$objext 2>&1 | grep \"\-L\""
	  fi

	  _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='${wl}-R $wl$libdir'
	fi
	;;
    esac
    ;;
  sysv4*uw2* | sysv5OpenUNIX* | sysv5UnixWare7.[[01]].[[10]]* | unixware7* | sco3.2v5.0.[[024]]*)
    _LT_AC_TAGVAR(no_undefined_flag, $1)='${wl}-z,text'
    _LT_AC_TAGVAR(archive_cmds_need_lc, $1)=no
    _LT_AC_TAGVAR(hardcode_shlibpath_var, $1)=no
    runpath_var='LD_RUN_PATH'

    case $cc_basename in
      CC*)
	_LT_AC_TAGVAR(archive_cmds, $1)='$CC -G ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags'
	_LT_AC_TAGVAR(archive_expsym_cmds, $1)='$CC -G ${wl}-Bexport:$export_symbols ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags'
	;;
      *)
	_LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags'
	_LT_AC_TAGVAR(archive_expsym_cmds, $1)='$CC -shared ${wl}-Bexport:$export_symbols ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags'
	;;
    esac
    ;;
  sysv5* | sco3.2v5* | sco5v6*)
    # Note: We can NOT use -z defs as we might desire, because we do not
    # link with -lc, and that would cause any symbols used from libc to
    # always be unresolved, which means just about no library would
    # ever link correctly.  If we're not using GNU ld we use -z text
    # though, which does catch some bad symbols but isn't as heavy-handed
    # as -z defs.
    # For security reasons, it is highly recommended that you always
    # use absolute paths for naming shared libraries, and exclude the
    # DT_RUNPATH tag from executables and libraries.  But doing so
    # requires that you compile everything twice, which is a pain.
    # So that behaviour is only enabled if SCOABSPATH is set to a
    # non-empty value in the environment.  Most likely only useful for
    # creating official distributions of packages.
    # This is a hack until libtool officially supports absolute path
    # names for shared libraries.
    _LT_AC_TAGVAR(no_undefined_flag, $1)='${wl}-z,text'
    _LT_AC_TAGVAR(allow_undefined_flag, $1)='${wl}-z,nodefs'
    _LT_AC_TAGVAR(archive_cmds_need_lc, $1)=no
    _LT_AC_TAGVAR(hardcode_shlibpath_var, $1)=no
    _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='`test -z "$SCOABSPATH" && echo ${wl}-R,$libdir`'
    _LT_AC_TAGVAR(hardcode_libdir_separator, $1)=':'
    _LT_AC_TAGVAR(link_all_deplibs, $1)=yes
    _LT_AC_TAGVAR(export_dynamic_flag_spec, $1)='${wl}-Bexport'
    runpath_var='LD_RUN_PATH'

    case $cc_basename in
      CC*)
	_LT_AC_TAGVAR(archive_cmds, $1)='$CC -G ${wl}-h,\${SCOABSPATH:+${install_libdir}/}$soname -o $lib $libobjs $deplibs $compiler_flags'
	_LT_AC_TAGVAR(archive_expsym_cmds, $1)='$CC -G ${wl}-Bexport:$export_symbols ${wl}-h,\${SCOABSPATH:+${install_libdir}/}$soname -o $lib $libobjs $deplibs $compiler_flags'
	;;
      *)
	_LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared ${wl}-h,\${SCOABSPATH:+${install_libdir}/}$soname -o $lib $libobjs $deplibs $compiler_flags'
	_LT_AC_TAGVAR(archive_expsym_cmds, $1)='$CC -shared ${wl}-Bexport:$export_symbols ${wl}-h,\${SCOABSPATH:+${install_libdir}/}$soname -o $lib $libobjs $deplibs $compiler_flags'
	;;
    esac
    ;;
  tandem*)
    case $cc_basename in
      NCC*)
	# NonStop-UX NCC 3.20
	# FIXME: insert proper C++ library support
	_LT_AC_TAGVAR(ld_shlibs, $1)=no
	;;
      *)
	# FIXME: insert proper C++ library support
	_LT_AC_TAGVAR(ld_shlibs, $1)=no
	;;
    esac
    ;;
  vxworks*)
    # FIXME: insert proper C++ library support
    _LT_AC_TAGVAR(ld_shlibs, $1)=no
    ;;
  *)
    # FIXME: insert proper C++ library support
    _LT_AC_TAGVAR(ld_shlibs, $1)=no
    ;;
esac
AC_MSG_RESULT([$_LT_AC_TAGVAR(ld_shlibs, $1)])
test "$_LT_AC_TAGVAR(ld_shlibs, $1)" = no && can_build_shared=no

_LT_AC_TAGVAR(GCC, $1)="$GXX"
_LT_AC_TAGVAR(LD, $1)="$LD"

## CAVEAT EMPTOR:
## There is no encapsulation within the following macros, do not change
## the running order or otherwise move them around unless you know exactly
## what you are doing...
AC_LIBTOOL_POSTDEP_PREDEP($1)
AC_LIBTOOL_PROG_COMPILER_PIC($1)
AC_LIBTOOL_PROG_CC_C_O($1)
AC_LIBTOOL_SYS_HARD_LINK_LOCKS($1)
AC_LIBTOOL_PROG_LD_SHLIBS($1)
AC_LIBTOOL_SYS_DYNAMIC_LINKER($1)
AC_LIBTOOL_PROG_LD_HARDCODE_LIBPATH($1)

AC_LIBTOOL_CONFIG($1)

AC_LANG_POP
CC=$lt_save_CC
LDCXX=$LD
LD=$lt_save_LD
GCC=$lt_save_GCC
with_gnu_ldcxx=$with_gnu_ld
with_gnu_ld=$lt_save_with_gnu_ld
lt_cv_path_LDCXX=$lt_cv_path_LD
lt_cv_path_LD=$lt_save_path_LD
lt_cv_prog_gnu_ldcxx=$lt_cv_prog_gnu_ld
lt_cv_prog_gnu_ld=$lt_save_with_gnu_ld
])# AC_LIBTOOL_LANG_CXX_CONFIG

# AC_LIBTOOL_POSTDEP_PREDEP([TAGNAME])
# ------------------------------------
# Figure out "hidden" library dependencies from verbose
# compiler output when linking a shared library.
# Parse the compiler output and extract the necessary
# objects, libraries and library flags.
AC_DEFUN([AC_LIBTOOL_POSTDEP_PREDEP],[
dnl we can't use the lt_simple_compile_test_code here,
dnl because it contains code intended for an executable,
dnl not a library.  It's possible we should let each
dnl tag define a new lt_????_link_test_code variable,
dnl but it's only used here...
ifelse([$1],[],[cat > conftest.$ac_ext < conftest.$ac_ext < conftest.$ac_ext < conftest.$ac_ext <> "$cfgfile"
ifelse([$1], [],
[#! $SHELL

# `$echo "$cfgfile" | sed 's%^.*/%%'` - Provide generalized library-building support services.
# Generated automatically by $PROGRAM (GNU $PACKAGE $VERSION$TIMESTAMP)
# NOTE: Changes made to this file will be lost: look at ltmain.sh.
#
# Copyright (C) 1996, 1997, 1998, 1999, 2000, 2001
# Free Software Foundation, Inc.
#
# This file is part of GNU Libtool:
# Originally by Gordon Matzigkeit , 1996
#
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation; either version 2 of the License, or
# (at your option) any later version.
#
# This program is distributed in the hope that it will be useful, but
# WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
# General Public License for more details.
#
# You should have received a copy of the GNU General Public License
# along with this program; if not, write to the Free Software
# Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.
#
# As a special exception to the GNU General Public License, if you
# distribute this file as part of a program that contains a
# configuration script generated by Autoconf, you may include it under
# the same distribution terms that you use for the rest of that program.

# A sed program that does not truncate output.
SED=$lt_SED

# Sed that helps us avoid accidentally triggering echo(1) options like -n.
Xsed="$SED -e 1s/^X//"

# The HP-UX ksh and POSIX shell print the target directory to stdout
# if CDPATH is set.
(unset CDPATH) >/dev/null 2>&1 && unset CDPATH

# The names of the tagged configurations supported by this script.
available_tags=

# ### BEGIN LIBTOOL CONFIG],
[# ### BEGIN LIBTOOL TAG CONFIG: $tagname])

# Libtool was configured on host `(hostname || uname -n) 2>/dev/null | sed 1q`:

# Shell to use when invoking shell scripts.
SHELL=$lt_SHELL

# Whether or not to build shared libraries.
build_libtool_libs=$enable_shared

# Whether or not to build static libraries.
build_old_libs=$enable_static

# Whether or not to add -lc for building shared libraries.
build_libtool_need_lc=$_LT_AC_TAGVAR(archive_cmds_need_lc, $1)

# Whether or not to disallow shared libs when runtime libs are static
allow_libtool_libs_with_static_runtimes=$_LT_AC_TAGVAR(enable_shared_with_static_runtimes, $1)

# Whether or not to optimize for fast installation.
fast_install=$enable_fast_install

# The host system.
host_alias=$host_alias
host=$host
host_os=$host_os

# The build system.
build_alias=$build_alias
build=$build
build_os=$build_os

# An echo program that does not interpret backslashes.
echo=$lt_echo

# The archiver.
AR=$lt_AR
AR_FLAGS=$lt_AR_FLAGS

# A C compiler.
LTCC=$lt_LTCC

# LTCC compiler flags.
LTCFLAGS=$lt_LTCFLAGS

# A language-specific compiler.
CC=$lt_[]_LT_AC_TAGVAR(compiler, $1)

# Is the compiler the GNU C compiler?
with_gcc=$_LT_AC_TAGVAR(GCC, $1)

# An ERE matcher.
EGREP=$lt_EGREP

# The linker used to build libraries.
LD=$lt_[]_LT_AC_TAGVAR(LD, $1)

# Whether we need hard or soft links.
LN_S=$lt_LN_S

# A BSD-compatible nm program.
NM=$lt_NM

# A symbol stripping program
STRIP=$lt_STRIP

# Used to examine libraries when file_magic_cmd begins "file"
MAGIC_CMD=$MAGIC_CMD

# Used on cygwin: DLL creation program.
DLLTOOL="$DLLTOOL"

# Used on cygwin: object dumper.
OBJDUMP="$OBJDUMP"

# Used on cygwin: assembler.
AS="$AS"

# The name of the directory that contains temporary libtool files.
objdir=$objdir

# How to create reloadable object files.
reload_flag=$lt_reload_flag
reload_cmds=$lt_reload_cmds

# How to pass a linker flag through the compiler.
wl=$lt_[]_LT_AC_TAGVAR(lt_prog_compiler_wl, $1)

# Object file suffix (normally "o").
objext="$ac_objext"

# Old archive suffix (normally "a").
libext="$libext"

# Shared library suffix (normally ".so").
shrext_cmds='$shrext_cmds'

# Executable file suffix (normally "").
exeext="$exeext"

# Additional compiler flags for building library objects.
pic_flag=$lt_[]_LT_AC_TAGVAR(lt_prog_compiler_pic, $1)
pic_mode=$pic_mode

# What is the maximum length of a command?
max_cmd_len=$lt_cv_sys_max_cmd_len

# Does compiler simultaneously support -c and -o options?
compiler_c_o=$lt_[]_LT_AC_TAGVAR(lt_cv_prog_compiler_c_o, $1)

# Must we lock files when doing compilation?
need_locks=$lt_need_locks

# Do we need the lib prefix for modules?
need_lib_prefix=$need_lib_prefix

# Do we need a version for libraries?
need_version=$need_version

# Whether dlopen is supported.
dlopen_support=$enable_dlopen

# Whether dlopen of programs is supported.
dlopen_self=$enable_dlopen_self

# Whether dlopen of statically linked programs is supported.
dlopen_self_static=$enable_dlopen_self_static

# Compiler flag to prevent dynamic linking.
link_static_flag=$lt_[]_LT_AC_TAGVAR(lt_prog_compiler_static, $1)

# Compiler flag to turn off builtin functions.
no_builtin_flag=$lt_[]_LT_AC_TAGVAR(lt_prog_compiler_no_builtin_flag, $1)

# Compiler flag to allow reflexive dlopens.
export_dynamic_flag_spec=$lt_[]_LT_AC_TAGVAR(export_dynamic_flag_spec, $1)

# Compiler flag to generate shared objects directly from archives.
whole_archive_flag_spec=$lt_[]_LT_AC_TAGVAR(whole_archive_flag_spec, $1)

# Compiler flag to generate thread-safe objects.
thread_safe_flag_spec=$lt_[]_LT_AC_TAGVAR(thread_safe_flag_spec, $1)

# Library versioning type.
version_type=$version_type

# Format of library name prefix.
libname_spec=$lt_libname_spec

# List of archive names.  First name is the real one, the rest are links.
# The last name is the one that the linker finds with -lNAME.
library_names_spec=$lt_library_names_spec

# The coded name of the library, if different from the real name.
soname_spec=$lt_soname_spec

# Commands used to build and install an old-style archive.
RANLIB=$lt_RANLIB
old_archive_cmds=$lt_[]_LT_AC_TAGVAR(old_archive_cmds, $1)
old_postinstall_cmds=$lt_old_postinstall_cmds
old_postuninstall_cmds=$lt_old_postuninstall_cmds

# Create an old-style archive from a shared archive.
old_archive_from_new_cmds=$lt_[]_LT_AC_TAGVAR(old_archive_from_new_cmds, $1)

# Create a temporary old-style archive to link instead of a shared archive.
old_archive_from_expsyms_cmds=$lt_[]_LT_AC_TAGVAR(old_archive_from_expsyms_cmds, $1)

# Commands used to build and install a shared archive.
archive_cmds=$lt_[]_LT_AC_TAGVAR(archive_cmds, $1)
archive_expsym_cmds=$lt_[]_LT_AC_TAGVAR(archive_expsym_cmds, $1)
postinstall_cmds=$lt_postinstall_cmds
postuninstall_cmds=$lt_postuninstall_cmds

# Commands used to build a loadable module (assumed same as above if empty)
module_cmds=$lt_[]_LT_AC_TAGVAR(module_cmds, $1)
module_expsym_cmds=$lt_[]_LT_AC_TAGVAR(module_expsym_cmds, $1)

# Commands to strip libraries.
old_striplib=$lt_old_striplib
striplib=$lt_striplib

# Dependencies to place before the objects being linked to create a
# shared library.
predep_objects=$lt_[]_LT_AC_TAGVAR(predep_objects, $1)

# Dependencies to place after the objects being linked to create a
# shared library.
postdep_objects=$lt_[]_LT_AC_TAGVAR(postdep_objects, $1)

# Dependencies to place before the objects being linked to create a
# shared library.
predeps=$lt_[]_LT_AC_TAGVAR(predeps, $1)

# Dependencies to place after the objects being linked to create a
# shared library.
postdeps=$lt_[]_LT_AC_TAGVAR(postdeps, $1)

# The library search path used internally by the compiler when linking
# a shared library.
compiler_lib_search_path=$lt_[]_LT_AC_TAGVAR(compiler_lib_search_path, $1)

# Method to check whether dependent libraries are shared objects.
deplibs_check_method=$lt_deplibs_check_method

# Command to use when deplibs_check_method == file_magic.
file_magic_cmd=$lt_file_magic_cmd

# Flag that allows shared libraries with undefined symbols to be built.
allow_undefined_flag=$lt_[]_LT_AC_TAGVAR(allow_undefined_flag, $1)

# Flag that forces no undefined symbols.
no_undefined_flag=$lt_[]_LT_AC_TAGVAR(no_undefined_flag, $1)

# Commands used to finish a libtool library installation in a directory.
finish_cmds=$lt_finish_cmds

# Same as above, but a single script fragment to be evaled but not shown.
finish_eval=$lt_finish_eval

# Take the output of nm and produce a listing of raw symbols and C names.
global_symbol_pipe=$lt_lt_cv_sys_global_symbol_pipe

# Transform the output of nm in a proper C declaration
global_symbol_to_cdecl=$lt_lt_cv_sys_global_symbol_to_cdecl

# Transform the output of nm in a C name address pair
global_symbol_to_c_name_address=$lt_lt_cv_sys_global_symbol_to_c_name_address

# This is the shared library runtime path variable.
runpath_var=$runpath_var

# This is the shared library path variable.
shlibpath_var=$shlibpath_var

# Is shlibpath searched before the hard-coded library search path?
shlibpath_overrides_runpath=$shlibpath_overrides_runpath

# How to hardcode a shared library path into an executable.
hardcode_action=$_LT_AC_TAGVAR(hardcode_action, $1)

# Whether we should hardcode library paths into libraries.
hardcode_into_libs=$hardcode_into_libs

# Flag to hardcode \$libdir into a binary during linking.
# This must work even if \$libdir does not exist.
hardcode_libdir_flag_spec=$lt_[]_LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)

# If ld is used when linking, flag to hardcode \$libdir into
# a binary during linking. This must work even if \$libdir does
# not exist.
hardcode_libdir_flag_spec_ld=$lt_[]_LT_AC_TAGVAR(hardcode_libdir_flag_spec_ld, $1)

# Whether we need a single -rpath flag with a separated argument.
hardcode_libdir_separator=$lt_[]_LT_AC_TAGVAR(hardcode_libdir_separator, $1)

# Set to yes if using DIR/libNAME${shared_ext} during linking hardcodes DIR into the
# resulting binary.
hardcode_direct=$_LT_AC_TAGVAR(hardcode_direct, $1)

# Set to yes if using the -LDIR flag during linking hardcodes DIR into the
# resulting binary.
hardcode_minus_L=$_LT_AC_TAGVAR(hardcode_minus_L, $1)

# Set to yes if using SHLIBPATH_VAR=DIR during linking hardcodes DIR into
# the resulting binary.
hardcode_shlibpath_var=$_LT_AC_TAGVAR(hardcode_shlibpath_var, $1)

# Set to yes if building a shared library automatically hardcodes DIR into the library
# and all subsequent libraries and executables linked against it.
hardcode_automatic=$_LT_AC_TAGVAR(hardcode_automatic, $1)

# Variables whose values should be saved in libtool wrapper scripts and
# restored at relink time.
variables_saved_for_relink="$variables_saved_for_relink"

# Whether libtool must link a program against all its dependency libraries.
link_all_deplibs=$_LT_AC_TAGVAR(link_all_deplibs, $1)

# Compile-time system search path for libraries
sys_lib_search_path_spec=$lt_sys_lib_search_path_spec

# Run-time system search path for libraries
sys_lib_dlsearch_path_spec=$lt_sys_lib_dlsearch_path_spec

# Fix the shell variable \$srcfile for the compiler.
fix_srcfile_path="$_LT_AC_TAGVAR(fix_srcfile_path, $1)"

# Set to yes if exported symbols are required.
always_export_symbols=$_LT_AC_TAGVAR(always_export_symbols, $1)

# The commands to list exported symbols.
export_symbols_cmds=$lt_[]_LT_AC_TAGVAR(export_symbols_cmds, $1)

# The commands to extract the exported symbol list from a shared archive.
extract_expsyms_cmds=$lt_extract_expsyms_cmds

# Symbols that should not be listed in the preloaded symbols.
exclude_expsyms=$lt_[]_LT_AC_TAGVAR(exclude_expsyms, $1)

# Symbols that must always be exported.
include_expsyms=$lt_[]_LT_AC_TAGVAR(include_expsyms, $1)

ifelse([$1],[],
[# ### END LIBTOOL CONFIG],
[# ### END LIBTOOL TAG CONFIG: $tagname])

__EOF__

ifelse([$1],[], [
  case $host_os in
  aix3*)
    cat <<\EOF >> "$cfgfile"

# AIX sometimes has problems with the GCC collect2 program.  For some
# reason, if we set the COLLECT_NAMES environment variable, the problems
# vanish in a puff of smoke.
if test "X${COLLECT_NAMES+set}" != Xset; then
  COLLECT_NAMES=
  export COLLECT_NAMES
fi
EOF
    ;;
  esac

  # We use sed instead of cat because bash on DJGPP gets confused if
  # if finds mixed CR/LF and LF-only lines.  Since sed operates in
  # text mode, it properly converts lines to CR/LF.  This bash problem
  # is reportedly fixed, but why not run on old versions too?
  sed '$q' "$ltmain" >> "$cfgfile" || (rm -f "$cfgfile"; exit 1)

  mv -f "$cfgfile" "$ofile" || \
    (rm -f "$ofile" && cp "$cfgfile" "$ofile" && rm -f "$cfgfile")
  chmod +x "$ofile"
])
else
  # If there is no Makefile yet, we rely on a make rule to execute
  # `config.status --recheck' to rerun these tests and create the
  # libtool script then.
  ltmain_in=`echo $ltmain | sed -e 's/\.sh$/.in/'`
  if test -f "$ltmain_in"; then
    test -f Makefile && make "$ltmain"
  fi
fi
])# AC_LIBTOOL_CONFIG


# AC_LIBTOOL_PROG_COMPILER_NO_RTTI([TAGNAME])
# -------------------------------------------
AC_DEFUN([AC_LIBTOOL_PROG_COMPILER_NO_RTTI],
[AC_REQUIRE([_LT_AC_SYS_COMPILER])dnl

_LT_AC_TAGVAR(lt_prog_compiler_no_builtin_flag, $1)=

if test "$GCC" = yes; then
  _LT_AC_TAGVAR(lt_prog_compiler_no_builtin_flag, $1)=' -fno-builtin'

  AC_LIBTOOL_COMPILER_OPTION([if $compiler supports -fno-rtti -fno-exceptions],
    lt_cv_prog_compiler_rtti_exceptions,
    [-fno-rtti -fno-exceptions], [],
    [_LT_AC_TAGVAR(lt_prog_compiler_no_builtin_flag, $1)="$_LT_AC_TAGVAR(lt_prog_compiler_no_builtin_flag, $1) -fno-rtti -fno-exceptions"])
fi
])# AC_LIBTOOL_PROG_COMPILER_NO_RTTI


# AC_LIBTOOL_SYS_GLOBAL_SYMBOL_PIPE
# ---------------------------------
AC_DEFUN([AC_LIBTOOL_SYS_GLOBAL_SYMBOL_PIPE],
[AC_REQUIRE([AC_CANONICAL_HOST])
AC_REQUIRE([AC_PROG_NM])
AC_REQUIRE([AC_OBJEXT])
# Check for command to grab the raw symbol name followed by C symbol from nm.
AC_MSG_CHECKING([command to parse $NM output from $compiler object])
AC_CACHE_VAL([lt_cv_sys_global_symbol_pipe],
[
# These are sane defaults that work on at least a few old systems.
# [They come from Ultrix.  What could be older than Ultrix?!! ;)]

# Character class describing NM global symbol codes.
symcode='[[BCDEGRST]]'

# Regexp to match symbols that can be accessed directly from C.
sympat='\([[_A-Za-z]][[_A-Za-z0-9]]*\)'

# Transform an extracted symbol line into a proper C declaration
lt_cv_sys_global_symbol_to_cdecl="sed -n -e 's/^. .* \(.*\)$/extern int \1;/p'"

# Transform an extracted symbol line into symbol name and symbol address
lt_cv_sys_global_symbol_to_c_name_address="sed -n -e 's/^: \([[^ ]]*\) $/  {\\\"\1\\\", (lt_ptr) 0},/p' -e 's/^$symcode \([[^ ]]*\) \([[^ ]]*\)$/  {\"\2\", (lt_ptr) \&\2},/p'"

# Define system-specific variables.
case $host_os in
aix*)
  symcode='[[BCDT]]'
  ;;
cygwin* | mingw* | pw32*)
  symcode='[[ABCDGISTW]]'
  ;;
hpux*) # Its linker distinguishes data from code symbols
  if test "$host_cpu" = ia64; then
    symcode='[[ABCDEGRST]]'
  fi
  lt_cv_sys_global_symbol_to_cdecl="sed -n -e 's/^T .* \(.*\)$/extern int \1();/p' -e 's/^$symcode* .* \(.*\)$/extern char \1;/p'"
  lt_cv_sys_global_symbol_to_c_name_address="sed -n -e 's/^: \([[^ ]]*\) $/  {\\\"\1\\\", (lt_ptr) 0},/p' -e 's/^$symcode* \([[^ ]]*\) \([[^ ]]*\)$/  {\"\2\", (lt_ptr) \&\2},/p'"
  ;;
linux*)
  if test "$host_cpu" = ia64; then
    symcode='[[ABCDGIRSTW]]'
    lt_cv_sys_global_symbol_to_cdecl="sed -n -e 's/^T .* \(.*\)$/extern int \1();/p' -e 's/^$symcode* .* \(.*\)$/extern char \1;/p'"
    lt_cv_sys_global_symbol_to_c_name_address="sed -n -e 's/^: \([[^ ]]*\) $/  {\\\"\1\\\", (lt_ptr) 0},/p' -e 's/^$symcode* \([[^ ]]*\) \([[^ ]]*\)$/  {\"\2\", (lt_ptr) \&\2},/p'"
  fi
  ;;
irix* | nonstopux*)
  symcode='[[BCDEGRST]]'
  ;;
osf*)
  symcode='[[BCDEGQRST]]'
  ;;
solaris*)
  symcode='[[BDRT]]'
  ;;
sco3.2v5*)
  symcode='[[DT]]'
  ;;
sysv4.2uw2*)
  symcode='[[DT]]'
  ;;
sysv5* | sco5v6* | unixware* | OpenUNIX*)
  symcode='[[ABDT]]'
  ;;
sysv4)
  symcode='[[DFNSTU]]'
  ;;
esac

# Handle CRLF in mingw tool chain
opt_cr=
case $build_os in
mingw*)
  opt_cr=`echo 'x\{0,1\}' | tr x '\015'` # option cr in regexp
  ;;
esac

# If we're using GNU nm, then use its standard symbol codes.
case `$NM -V 2>&1` in
*GNU* | *'with BFD'*)
  symcode='[[ABCDGIRSTW]]' ;;
esac

# Try without a prefix undercore, then with it.
for ac_symprfx in "" "_"; do

  # Transform symcode, sympat, and symprfx into a raw symbol and a C symbol.
  symxfrm="\\1 $ac_symprfx\\2 \\2"

  # Write the raw and C identifiers.
  lt_cv_sys_global_symbol_pipe="sed -n -e 's/^.*[[ 	]]\($symcode$symcode*\)[[ 	]][[ 	]]*$ac_symprfx$sympat$opt_cr$/$symxfrm/p'"

  # Check to see that the pipe works correctly.
  pipe_works=no

  rm -f conftest*
  cat > conftest.$ac_ext < $nlist) && test -s "$nlist"; then
      # Try sorting and uniquifying the output.
      if sort "$nlist" | uniq > "$nlist"T; then
	mv -f "$nlist"T "$nlist"
      else
	rm -f "$nlist"T
      fi

      # Make sure that we snagged all the symbols we need.
      if grep ' nm_test_var$' "$nlist" >/dev/null; then
	if grep ' nm_test_func$' "$nlist" >/dev/null; then
	  cat < conftest.$ac_ext
#ifdef __cplusplus
extern "C" {
#endif

EOF
	  # Now generate the symbol file.
	  eval "$lt_cv_sys_global_symbol_to_cdecl"' < "$nlist" | grep -v main >> conftest.$ac_ext'

	  cat <> conftest.$ac_ext
#if defined (__STDC__) && __STDC__
# define lt_ptr_t void *
#else
# define lt_ptr_t char *
# define const
#endif

/* The mapping between symbol names and symbols. */
const struct {
  const char *name;
  lt_ptr_t address;
}
lt_preloaded_symbols[[]] =
{
EOF
	  $SED "s/^$symcode$symcode* \(.*\) \(.*\)$/  {\"\2\", (lt_ptr_t) \&\2},/" < "$nlist" | grep -v main >> conftest.$ac_ext
	  cat <<\EOF >> conftest.$ac_ext
  {0, (lt_ptr_t) 0}
};

#ifdef __cplusplus
}
#endif
EOF
	  # Now try linking the two files.
	  mv conftest.$ac_objext conftstm.$ac_objext
	  lt_save_LIBS="$LIBS"
	  lt_save_CFLAGS="$CFLAGS"
	  LIBS="conftstm.$ac_objext"
	  CFLAGS="$CFLAGS$_LT_AC_TAGVAR(lt_prog_compiler_no_builtin_flag, $1)"
	  if AC_TRY_EVAL(ac_link) && test -s conftest${ac_exeext}; then
	    pipe_works=yes
	  fi
	  LIBS="$lt_save_LIBS"
	  CFLAGS="$lt_save_CFLAGS"
	else
	  echo "cannot find nm_test_func in $nlist" >&AS_MESSAGE_LOG_FD
	fi
      else
	echo "cannot find nm_test_var in $nlist" >&AS_MESSAGE_LOG_FD
      fi
    else
      echo "cannot run $lt_cv_sys_global_symbol_pipe" >&AS_MESSAGE_LOG_FD
    fi
  else
    echo "$progname: failed program was:" >&AS_MESSAGE_LOG_FD
    cat conftest.$ac_ext >&5
  fi
  rm -f conftest* conftst*

  # Do not use the global_symbol_pipe unless it works.
  if test "$pipe_works" = yes; then
    break
  else
    lt_cv_sys_global_symbol_pipe=
  fi
done
])
if test -z "$lt_cv_sys_global_symbol_pipe"; then
  lt_cv_sys_global_symbol_to_cdecl=
fi
if test -z "$lt_cv_sys_global_symbol_pipe$lt_cv_sys_global_symbol_to_cdecl"; then
  AC_MSG_RESULT(failed)
else
  AC_MSG_RESULT(ok)
fi
]) # AC_LIBTOOL_SYS_GLOBAL_SYMBOL_PIPE


# AC_LIBTOOL_PROG_COMPILER_PIC([TAGNAME])
# ---------------------------------------
AC_DEFUN([AC_LIBTOOL_PROG_COMPILER_PIC],
[_LT_AC_TAGVAR(lt_prog_compiler_wl, $1)=
_LT_AC_TAGVAR(lt_prog_compiler_pic, $1)=
_LT_AC_TAGVAR(lt_prog_compiler_static, $1)=

AC_MSG_CHECKING([for $compiler option to produce PIC])
 ifelse([$1],[CXX],[
  # C++ specific cases for pic, static, wl, etc.
  if test "$GXX" = yes; then
    _LT_AC_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,'
    _LT_AC_TAGVAR(lt_prog_compiler_static, $1)='-static'

    case $host_os in
    aix*)
      # All AIX code is PIC.
      if test "$host_cpu" = ia64; then
	# AIX 5 now supports IA64 processor
	_LT_AC_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic'
      fi
      ;;
    amigaos*)
      # FIXME: we need at least 68020 code to build shared libraries, but
      # adding the `-m68020' flag to GCC prevents building anything better,
      # like `-m68040'.
      _LT_AC_TAGVAR(lt_prog_compiler_pic, $1)='-m68020 -resident32 -malways-restore-a4'
      ;;
    beos* | cygwin* | irix5* | irix6* | nonstopux* | osf3* | osf4* | osf5*)
      # PIC is the default for these OSes.
      ;;
    mingw* | os2* | pw32*)
      # This hack is so that the source file can tell whether it is being
      # built for inclusion in a dll (and should export symbols for example).
      _LT_AC_TAGVAR(lt_prog_compiler_pic, $1)='-DDLL_EXPORT'
      ;;
    darwin* | rhapsody*)
      # PIC is the default on this platform
      # Common symbols not allowed in MH_DYLIB files
      _LT_AC_TAGVAR(lt_prog_compiler_pic, $1)='-fno-common'
      ;;
    *djgpp*)
      # DJGPP does not support shared libraries at all
      _LT_AC_TAGVAR(lt_prog_compiler_pic, $1)=
      ;;
    interix3*)
      # Interix 3.x gcc -fpic/-fPIC options generate broken code.
      # Instead, we relocate shared libraries at runtime.
      ;;
    sysv4*MP*)
      if test -d /usr/nec; then
	_LT_AC_TAGVAR(lt_prog_compiler_pic, $1)=-Kconform_pic
      fi
      ;;
    hpux*)
      # PIC is the default for IA64 HP-UX and 64-bit HP-UX, but
      # not for PA HP-UX.
      case $host_cpu in
      hppa*64*|ia64*)
	;;
      *)
	_LT_AC_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC'
	;;
      esac
      ;;
    *)
      _LT_AC_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC'
      ;;
    esac
  else
    case $host_os in
      aix4* | aix5*)
	# All AIX code is PIC.
	if test "$host_cpu" = ia64; then
	  # AIX 5 now supports IA64 processor
	  _LT_AC_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic'
	else
	  _LT_AC_TAGVAR(lt_prog_compiler_static, $1)='-bnso -bI:/lib/syscalls.exp'
	fi
	;;
      chorus*)
	case $cc_basename in
	cxch68*)
	  # Green Hills C++ Compiler
	  # _LT_AC_TAGVAR(lt_prog_compiler_static, $1)="--no_auto_instantiation -u __main -u __premain -u _abort -r $COOL_DIR/lib/libOrb.a $MVME_DIR/lib/CC/libC.a $MVME_DIR/lib/classix/libcx.s.a"
	  ;;
	esac
	;;
       darwin*)
         # PIC is the default on this platform
         # Common symbols not allowed in MH_DYLIB files
         case $cc_basename in
           xlc*)
           _LT_AC_TAGVAR(lt_prog_compiler_pic, $1)='-qnocommon'
           _LT_AC_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,'
           ;;
         esac
       ;;
      dgux*)
	case $cc_basename in
	  ec++*)
	    _LT_AC_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC'
	    ;;
	  ghcx*)
	    # Green Hills C++ Compiler
	    _LT_AC_TAGVAR(lt_prog_compiler_pic, $1)='-pic'
	    ;;
	  *)
	    ;;
	esac
	;;
      freebsd* | kfreebsd*-gnu | dragonfly*)
	# FreeBSD uses GNU C++
	;;
      hpux9* | hpux10* | hpux11*)
	case $cc_basename in
	  CC*)
	    _LT_AC_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,'
	    _LT_AC_TAGVAR(lt_prog_compiler_static, $1)='${wl}-a ${wl}archive'
	    if test "$host_cpu" != ia64; then
	      _LT_AC_TAGVAR(lt_prog_compiler_pic, $1)='+Z'
	    fi
	    ;;
	  aCC*)
	    _LT_AC_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,'
	    _LT_AC_TAGVAR(lt_prog_compiler_static, $1)='${wl}-a ${wl}archive'
	    case $host_cpu in
	    hppa*64*|ia64*)
	      # +Z the default
	      ;;
	    *)
	      _LT_AC_TAGVAR(lt_prog_compiler_pic, $1)='+Z'
	      ;;
	    esac
	    ;;
	  *)
	    ;;
	esac
	;;
      interix*)
	# This is c89, which is MS Visual C++ (no shared libs)
	# Anyone wants to do a port?
	;;
      irix5* | irix6* | nonstopux*)
	case $cc_basename in
	  CC*)
	    _LT_AC_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,'
	    _LT_AC_TAGVAR(lt_prog_compiler_static, $1)='-non_shared'
	    # CC pic flag -KPIC is the default.
	    ;;
	  *)
	    ;;
	esac
	;;
      linux*)
	case $cc_basename in
	  KCC*)
	    # KAI C++ Compiler
	    _LT_AC_TAGVAR(lt_prog_compiler_wl, $1)='--backend -Wl,'
	    _LT_AC_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC'
	    ;;
	  icpc* | ecpc*)
	    # Intel C++
	    _LT_AC_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,'
	    _LT_AC_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC'
	    _LT_AC_TAGVAR(lt_prog_compiler_static, $1)='-static'
	    ;;
	  pgCC*)
	    # Portland Group C++ compiler.
	    _LT_AC_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,'
	    _LT_AC_TAGVAR(lt_prog_compiler_pic, $1)='-fpic'
	    _LT_AC_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic'
	    ;;
	  cxx*)
	    # Compaq C++
	    # Make sure the PIC flag is empty.  It appears that all Alpha
	    # Linux and Compaq Tru64 Unix objects are PIC.
	    _LT_AC_TAGVAR(lt_prog_compiler_pic, $1)=
	    _LT_AC_TAGVAR(lt_prog_compiler_static, $1)='-non_shared'
	    ;;
	  *)
	    ;;
	esac
	;;
      lynxos*)
	;;
      m88k*)
	;;
      mvs*)
	case $cc_basename in
	  cxx*)
	    _LT_AC_TAGVAR(lt_prog_compiler_pic, $1)='-W c,exportall'
	    ;;
	  *)
	    ;;
	esac
	;;
      netbsd*)
	;;
      osf3* | osf4* | osf5*)
	case $cc_basename in
	  KCC*)
	    _LT_AC_TAGVAR(lt_prog_compiler_wl, $1)='--backend -Wl,'
	    ;;
	  RCC*)
	    # Rational C++ 2.4.1
	    _LT_AC_TAGVAR(lt_prog_compiler_pic, $1)='-pic'
	    ;;
	  cxx*)
	    # Digital/Compaq C++
	    _LT_AC_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,'
	    # Make sure the PIC flag is empty.  It appears that all Alpha
	    # Linux and Compaq Tru64 Unix objects are PIC.
	    _LT_AC_TAGVAR(lt_prog_compiler_pic, $1)=
	    _LT_AC_TAGVAR(lt_prog_compiler_static, $1)='-non_shared'
	    ;;
	  *)
	    ;;
	esac
	;;
      psos*)
	;;
      solaris*)
	case $cc_basename in
	  CC*)
	    # Sun C++ 4.2, 5.x and Centerline C++
	    _LT_AC_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC'
	    _LT_AC_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic'
	    _LT_AC_TAGVAR(lt_prog_compiler_wl, $1)='-Qoption ld '
	    ;;
	  gcx*)
	    # Green Hills C++ Compiler
	    _LT_AC_TAGVAR(lt_prog_compiler_pic, $1)='-PIC'
	    ;;
	  *)
	    ;;
	esac
	;;
      sunos4*)
	case $cc_basename in
	  CC*)
	    # Sun C++ 4.x
	    _LT_AC_TAGVAR(lt_prog_compiler_pic, $1)='-pic'
	    _LT_AC_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic'
	    ;;
	  lcc*)
	    # Lucid
	    _LT_AC_TAGVAR(lt_prog_compiler_pic, $1)='-pic'
	    ;;
	  *)
	    ;;
	esac
	;;
      tandem*)
	case $cc_basename in
	  NCC*)
	    # NonStop-UX NCC 3.20
	    _LT_AC_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC'
	    ;;
	  *)
	    ;;
	esac
	;;
      sysv5* | unixware* | sco3.2v5* | sco5v6* | OpenUNIX*)
	case $cc_basename in
	  CC*)
	    _LT_AC_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,'
	    _LT_AC_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC'
	    _LT_AC_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic'
	    ;;
	esac
	;;
      vxworks*)
	;;
      *)
	_LT_AC_TAGVAR(lt_prog_compiler_can_build_shared, $1)=no
	;;
    esac
  fi
],
[
  if test "$GCC" = yes; then
    _LT_AC_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,'
    _LT_AC_TAGVAR(lt_prog_compiler_static, $1)='-static'

    case $host_os in
      aix*)
      # All AIX code is PIC.
      if test "$host_cpu" = ia64; then
	# AIX 5 now supports IA64 processor
	_LT_AC_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic'
      fi
      ;;

    amigaos*)
      # FIXME: we need at least 68020 code to build shared libraries, but
      # adding the `-m68020' flag to GCC prevents building anything better,
      # like `-m68040'.
      _LT_AC_TAGVAR(lt_prog_compiler_pic, $1)='-m68020 -resident32 -malways-restore-a4'
      ;;

    beos* | cygwin* | irix5* | irix6* | nonstopux* | osf3* | osf4* | osf5*)
      # PIC is the default for these OSes.
      ;;

    mingw* | pw32* | os2*)
      # This hack is so that the source file can tell whether it is being
      # built for inclusion in a dll (and should export symbols for example).
      _LT_AC_TAGVAR(lt_prog_compiler_pic, $1)='-DDLL_EXPORT'
      ;;

    darwin* | rhapsody*)
      # PIC is the default on this platform
      # Common symbols not allowed in MH_DYLIB files
      _LT_AC_TAGVAR(lt_prog_compiler_pic, $1)='-fno-common'
      ;;

    interix3*)
      # Interix 3.x gcc -fpic/-fPIC options generate broken code.
      # Instead, we relocate shared libraries at runtime.
      ;;

    msdosdjgpp*)
      # Just because we use GCC doesn't mean we suddenly get shared libraries
      # on systems that don't support them.
      _LT_AC_TAGVAR(lt_prog_compiler_can_build_shared, $1)=no
      enable_shared=no
      ;;

    sysv4*MP*)
      if test -d /usr/nec; then
	_LT_AC_TAGVAR(lt_prog_compiler_pic, $1)=-Kconform_pic
      fi
      ;;

    hpux*)
      # PIC is the default for IA64 HP-UX and 64-bit HP-UX, but
      # not for PA HP-UX.
      case $host_cpu in
      hppa*64*|ia64*)
	# +Z the default
	;;
      *)
	_LT_AC_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC'
	;;
      esac
      ;;

    *)
      _LT_AC_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC'
      ;;
    esac
  else
    # PORTME Check for flag to pass linker flags through the system compiler.
    case $host_os in
    aix*)
      _LT_AC_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,'
      if test "$host_cpu" = ia64; then
	# AIX 5 now supports IA64 processor
	_LT_AC_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic'
      else
	_LT_AC_TAGVAR(lt_prog_compiler_static, $1)='-bnso -bI:/lib/syscalls.exp'
      fi
      ;;
      darwin*)
        # PIC is the default on this platform
        # Common symbols not allowed in MH_DYLIB files
       case $cc_basename in
         xlc*)
         _LT_AC_TAGVAR(lt_prog_compiler_pic, $1)='-qnocommon'
         _LT_AC_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,'
         ;;
       esac
       ;;

    mingw* | pw32* | os2*)
      # This hack is so that the source file can tell whether it is being
      # built for inclusion in a dll (and should export symbols for example).
      _LT_AC_TAGVAR(lt_prog_compiler_pic, $1)='-DDLL_EXPORT'
      ;;

    hpux9* | hpux10* | hpux11*)
      _LT_AC_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,'
      # PIC is the default for IA64 HP-UX and 64-bit HP-UX, but
      # not for PA HP-UX.
      case $host_cpu in
      hppa*64*|ia64*)
	# +Z the default
	;;
      *)
	_LT_AC_TAGVAR(lt_prog_compiler_pic, $1)='+Z'
	;;
      esac
      # Is there a better lt_prog_compiler_static that works with the bundled CC?
      _LT_AC_TAGVAR(lt_prog_compiler_static, $1)='${wl}-a ${wl}archive'
      ;;

    irix5* | irix6* | nonstopux*)
      _LT_AC_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,'
      # PIC (with -KPIC) is the default.
      _LT_AC_TAGVAR(lt_prog_compiler_static, $1)='-non_shared'
      ;;

    newsos6)
      _LT_AC_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC'
      _LT_AC_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic'
      ;;

    linux*)
      case $cc_basename in
      icc* | ecc*)
	_LT_AC_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,'
	_LT_AC_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC'
	_LT_AC_TAGVAR(lt_prog_compiler_static, $1)='-static'
        ;;
      pgcc* | pgf77* | pgf90* | pgf95*)
        # Portland Group compilers (*not* the Pentium gcc compiler,
	# which looks to be a dead project)
	_LT_AC_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,'
	_LT_AC_TAGVAR(lt_prog_compiler_pic, $1)='-fpic'
	_LT_AC_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic'
        ;;
      ccc*)
        _LT_AC_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,'
        # All Alpha code is PIC.
        _LT_AC_TAGVAR(lt_prog_compiler_static, $1)='-non_shared'
        ;;
      esac
      ;;

    osf3* | osf4* | osf5*)
      _LT_AC_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,'
      # All OSF/1 code is PIC.
      _LT_AC_TAGVAR(lt_prog_compiler_static, $1)='-non_shared'
      ;;

    solaris*)
      _LT_AC_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC'
      _LT_AC_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic'
      case $cc_basename in
      f77* | f90* | f95*)
	_LT_AC_TAGVAR(lt_prog_compiler_wl, $1)='-Qoption ld ';;
      *)
	_LT_AC_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,';;
      esac
      ;;

    sunos4*)
      _LT_AC_TAGVAR(lt_prog_compiler_wl, $1)='-Qoption ld '
      _LT_AC_TAGVAR(lt_prog_compiler_pic, $1)='-PIC'
      _LT_AC_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic'
      ;;

    sysv4 | sysv4.2uw2* | sysv4.3*)
      _LT_AC_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,'
      _LT_AC_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC'
      _LT_AC_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic'
      ;;

    sysv4*MP*)
      if test -d /usr/nec ;then
	_LT_AC_TAGVAR(lt_prog_compiler_pic, $1)='-Kconform_pic'
	_LT_AC_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic'
      fi
      ;;

    sysv5* | unixware* | sco3.2v5* | sco5v6* | OpenUNIX*)
      _LT_AC_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,'
      _LT_AC_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC'
      _LT_AC_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic'
      ;;

    unicos*)
      _LT_AC_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,'
      _LT_AC_TAGVAR(lt_prog_compiler_can_build_shared, $1)=no
      ;;

    uts4*)
      _LT_AC_TAGVAR(lt_prog_compiler_pic, $1)='-pic'
      _LT_AC_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic'
      ;;

    *)
      _LT_AC_TAGVAR(lt_prog_compiler_can_build_shared, $1)=no
      ;;
    esac
  fi
])
AC_MSG_RESULT([$_LT_AC_TAGVAR(lt_prog_compiler_pic, $1)])

#
# Check to make sure the PIC flag actually works.
#
if test -n "$_LT_AC_TAGVAR(lt_prog_compiler_pic, $1)"; then
  AC_LIBTOOL_COMPILER_OPTION([if $compiler PIC flag $_LT_AC_TAGVAR(lt_prog_compiler_pic, $1) works],
    _LT_AC_TAGVAR(lt_prog_compiler_pic_works, $1),
    [$_LT_AC_TAGVAR(lt_prog_compiler_pic, $1)ifelse([$1],[],[ -DPIC],[ifelse([$1],[CXX],[ -DPIC],[])])], [],
    [case $_LT_AC_TAGVAR(lt_prog_compiler_pic, $1) in
     "" | " "*) ;;
     *) _LT_AC_TAGVAR(lt_prog_compiler_pic, $1)=" $_LT_AC_TAGVAR(lt_prog_compiler_pic, $1)" ;;
     esac],
    [_LT_AC_TAGVAR(lt_prog_compiler_pic, $1)=
     _LT_AC_TAGVAR(lt_prog_compiler_can_build_shared, $1)=no])
fi
case $host_os in
  # For platforms which do not support PIC, -DPIC is meaningless:
  *djgpp*)
    _LT_AC_TAGVAR(lt_prog_compiler_pic, $1)=
    ;;
  *)
    _LT_AC_TAGVAR(lt_prog_compiler_pic, $1)="$_LT_AC_TAGVAR(lt_prog_compiler_pic, $1)ifelse([$1],[],[ -DPIC],[ifelse([$1],[CXX],[ -DPIC],[])])"
    ;;
esac

#
# Check to make sure the static flag actually works.
#
wl=$_LT_AC_TAGVAR(lt_prog_compiler_wl, $1) eval lt_tmp_static_flag=\"$_LT_AC_TAGVAR(lt_prog_compiler_static, $1)\"
AC_LIBTOOL_LINKER_OPTION([if $compiler static flag $lt_tmp_static_flag works],
  _LT_AC_TAGVAR(lt_prog_compiler_static_works, $1),
  $lt_tmp_static_flag,
  [],
  [_LT_AC_TAGVAR(lt_prog_compiler_static, $1)=])
])


# AC_LIBTOOL_PROG_LD_SHLIBS([TAGNAME])
# ------------------------------------
# See if the linker supports building shared libraries.
AC_DEFUN([AC_LIBTOOL_PROG_LD_SHLIBS],
[AC_MSG_CHECKING([whether the $compiler linker ($LD) supports shared libraries])
ifelse([$1],[CXX],[
  _LT_AC_TAGVAR(export_symbols_cmds, $1)='$NM $libobjs $convenience | $global_symbol_pipe | $SED '\''s/.* //'\'' | sort | uniq > $export_symbols'
  case $host_os in
  aix4* | aix5*)
    # If we're using GNU nm, then we don't want the "-C" option.
    # -C means demangle to AIX nm, but means don't demangle with GNU nm
    if $NM -V 2>&1 | grep 'GNU' > /dev/null; then
      _LT_AC_TAGVAR(export_symbols_cmds, $1)='$NM -Bpg $libobjs $convenience | awk '\''{ if (((\[$]2 == "T") || (\[$]2 == "D") || (\[$]2 == "B")) && ([substr](\[$]3,1,1) != ".")) { print \[$]3 } }'\'' | sort -u > $export_symbols'
    else
      _LT_AC_TAGVAR(export_symbols_cmds, $1)='$NM -BCpg $libobjs $convenience | awk '\''{ if (((\[$]2 == "T") || (\[$]2 == "D") || (\[$]2 == "B")) && ([substr](\[$]3,1,1) != ".")) { print \[$]3 } }'\'' | sort -u > $export_symbols'
    fi
    ;;
  pw32*)
    _LT_AC_TAGVAR(export_symbols_cmds, $1)="$ltdll_cmds"
  ;;
  cygwin* | mingw*)
    _LT_AC_TAGVAR(export_symbols_cmds, $1)='$NM $libobjs $convenience | $global_symbol_pipe | $SED -e '\''/^[[BCDGRS]] /s/.* \([[^ ]]*\)/\1 DATA/;/^.* __nm__/s/^.* __nm__\([[^ ]]*\) [[^ ]]*/\1 DATA/;/^I /d;/^[[AITW]] /s/.* //'\'' | sort | uniq > $export_symbols'
  ;;
  *)
    _LT_AC_TAGVAR(export_symbols_cmds, $1)='$NM $libobjs $convenience | $global_symbol_pipe | $SED '\''s/.* //'\'' | sort | uniq > $export_symbols'
  ;;
  esac
],[
  runpath_var=
  _LT_AC_TAGVAR(allow_undefined_flag, $1)=
  _LT_AC_TAGVAR(enable_shared_with_static_runtimes, $1)=no
  _LT_AC_TAGVAR(archive_cmds, $1)=
  _LT_AC_TAGVAR(archive_expsym_cmds, $1)=
  _LT_AC_TAGVAR(old_archive_From_new_cmds, $1)=
  _LT_AC_TAGVAR(old_archive_from_expsyms_cmds, $1)=
  _LT_AC_TAGVAR(export_dynamic_flag_spec, $1)=
  _LT_AC_TAGVAR(whole_archive_flag_spec, $1)=
  _LT_AC_TAGVAR(thread_safe_flag_spec, $1)=
  _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)=
  _LT_AC_TAGVAR(hardcode_libdir_flag_spec_ld, $1)=
  _LT_AC_TAGVAR(hardcode_libdir_separator, $1)=
  _LT_AC_TAGVAR(hardcode_direct, $1)=no
  _LT_AC_TAGVAR(hardcode_minus_L, $1)=no
  _LT_AC_TAGVAR(hardcode_shlibpath_var, $1)=unsupported
  _LT_AC_TAGVAR(link_all_deplibs, $1)=unknown
  _LT_AC_TAGVAR(hardcode_automatic, $1)=no
  _LT_AC_TAGVAR(module_cmds, $1)=
  _LT_AC_TAGVAR(module_expsym_cmds, $1)=
  _LT_AC_TAGVAR(always_export_symbols, $1)=no
  _LT_AC_TAGVAR(export_symbols_cmds, $1)='$NM $libobjs $convenience | $global_symbol_pipe | $SED '\''s/.* //'\'' | sort | uniq > $export_symbols'
  # include_expsyms should be a list of space-separated symbols to be *always*
  # included in the symbol list
  _LT_AC_TAGVAR(include_expsyms, $1)=
  # exclude_expsyms can be an extended regexp of symbols to exclude
  # it will be wrapped by ` (' and `)$', so one must not match beginning or
  # end of line.  Example: `a|bc|.*d.*' will exclude the symbols `a' and `bc',
  # as well as any symbol that contains `d'.
  _LT_AC_TAGVAR(exclude_expsyms, $1)="_GLOBAL_OFFSET_TABLE_"
  # Although _GLOBAL_OFFSET_TABLE_ is a valid symbol C name, most a.out
  # platforms (ab)use it in PIC code, but their linkers get confused if
  # the symbol is explicitly referenced.  Since portable code cannot
  # rely on this symbol name, it's probably fine to never include it in
  # preloaded symbol tables.
  extract_expsyms_cmds=
  # Just being paranoid about ensuring that cc_basename is set.
  _LT_CC_BASENAME([$compiler])
  case $host_os in
  cygwin* | mingw* | pw32*)
    # FIXME: the MSVC++ port hasn't been tested in a loooong time
    # When not using gcc, we currently assume that we are using
    # Microsoft Visual C++.
    if test "$GCC" != yes; then
      with_gnu_ld=no
    fi
    ;;
  interix*)
    # we just hope/assume this is gcc and not c89 (= MSVC++)
    with_gnu_ld=yes
    ;;
  openbsd*)
    with_gnu_ld=no
    ;;
  esac

  _LT_AC_TAGVAR(ld_shlibs, $1)=yes
  if test "$with_gnu_ld" = yes; then
    # If archive_cmds runs LD, not CC, wlarc should be empty
    wlarc='${wl}'

    # Set some defaults for GNU ld with shared library support. These
    # are reset later if shared libraries are not supported. Putting them
    # here allows them to be overridden if necessary.
    runpath_var=LD_RUN_PATH
    _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='${wl}--rpath ${wl}$libdir'
    _LT_AC_TAGVAR(export_dynamic_flag_spec, $1)='${wl}--export-dynamic'
    # ancient GNU ld didn't support --whole-archive et. al.
    if $LD --help 2>&1 | grep 'no-whole-archive' > /dev/null; then
	_LT_AC_TAGVAR(whole_archive_flag_spec, $1)="$wlarc"'--whole-archive$convenience '"$wlarc"'--no-whole-archive'
      else
  	_LT_AC_TAGVAR(whole_archive_flag_spec, $1)=
    fi
    supports_anon_versioning=no
    case `$LD -v 2>/dev/null` in
      *\ [[01]].* | *\ 2.[[0-9]].* | *\ 2.10.*) ;; # catch versions < 2.11
      *\ 2.11.93.0.2\ *) supports_anon_versioning=yes ;; # RH7.3 ...
      *\ 2.11.92.0.12\ *) supports_anon_versioning=yes ;; # Mandrake 8.2 ...
      *\ 2.11.*) ;; # other 2.11 versions
      *) supports_anon_versioning=yes ;;
    esac

    # See if GNU ld supports shared libraries.
    case $host_os in
    aix3* | aix4* | aix5*)
      # On AIX/PPC, the GNU linker is very broken
      if test "$host_cpu" != ia64; then
	_LT_AC_TAGVAR(ld_shlibs, $1)=no
	cat <&2

*** Warning: the GNU linker, at least up to release 2.9.1, is reported
*** to be unable to reliably create shared libraries on AIX.
*** Therefore, libtool is disabling shared libraries support.  If you
*** really care for shared libraries, you may want to modify your PATH
*** so that a non-GNU linker is found, and then restart.

EOF
      fi
      ;;

    amigaos*)
      _LT_AC_TAGVAR(archive_cmds, $1)='$rm $output_objdir/a2ixlibrary.data~$echo "#define NAME $libname" > $output_objdir/a2ixlibrary.data~$echo "#define LIBRARY_ID 1" >> $output_objdir/a2ixlibrary.data~$echo "#define VERSION $major" >> $output_objdir/a2ixlibrary.data~$echo "#define REVISION $revision" >> $output_objdir/a2ixlibrary.data~$AR $AR_FLAGS $lib $libobjs~$RANLIB $lib~(cd $output_objdir && a2ixlibrary -32)'
      _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='-L$libdir'
      _LT_AC_TAGVAR(hardcode_minus_L, $1)=yes

      # Samuel A. Falvo II  reports
      # that the semantics of dynamic libraries on AmigaOS, at least up
      # to version 4, is to share data among multiple programs linked
      # with the same dynamic library.  Since this doesn't match the
      # behavior of shared libraries on other platforms, we can't use
      # them.
      _LT_AC_TAGVAR(ld_shlibs, $1)=no
      ;;

    beos*)
      if $LD --help 2>&1 | grep ': supported targets:.* elf' > /dev/null; then
	_LT_AC_TAGVAR(allow_undefined_flag, $1)=unsupported
	# Joseph Beckenbach  says some releases of gcc
	# support --undefined.  This deserves some investigation.  FIXME
	_LT_AC_TAGVAR(archive_cmds, $1)='$CC -nostart $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib'
      else
	_LT_AC_TAGVAR(ld_shlibs, $1)=no
      fi
      ;;

    cygwin* | mingw* | pw32*)
      # _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1) is actually meaningless,
      # as there is no search path for DLLs.
      _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='-L$libdir'
      _LT_AC_TAGVAR(allow_undefined_flag, $1)=unsupported
      _LT_AC_TAGVAR(always_export_symbols, $1)=no
      _LT_AC_TAGVAR(enable_shared_with_static_runtimes, $1)=yes
      _LT_AC_TAGVAR(export_symbols_cmds, $1)='$NM $libobjs $convenience | $global_symbol_pipe | $SED -e '\''/^[[BCDGRS]] /s/.* \([[^ ]]*\)/\1 DATA/'\'' | $SED -e '\''/^[[AITW]] /s/.* //'\'' | sort | uniq > $export_symbols'

      if $LD --help 2>&1 | grep 'auto-import' > /dev/null; then
        _LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared $libobjs $deplibs $compiler_flags -o $output_objdir/$soname ${wl}--enable-auto-image-base -Xlinker --out-implib -Xlinker $lib'
	# If the export-symbols file already is a .def file (1st line
	# is EXPORTS), use it as is; otherwise, prepend...
	_LT_AC_TAGVAR(archive_expsym_cmds, $1)='if test "x`$SED 1q $export_symbols`" = xEXPORTS; then
	  cp $export_symbols $output_objdir/$soname.def;
	else
	  echo EXPORTS > $output_objdir/$soname.def;
	  cat $export_symbols >> $output_objdir/$soname.def;
	fi~
	$CC -shared $output_objdir/$soname.def $libobjs $deplibs $compiler_flags -o $output_objdir/$soname ${wl}--enable-auto-image-base -Xlinker --out-implib -Xlinker $lib'
      else
	_LT_AC_TAGVAR(ld_shlibs, $1)=no
      fi
      ;;

    interix3*)
      _LT_AC_TAGVAR(hardcode_direct, $1)=no
      _LT_AC_TAGVAR(hardcode_shlibpath_var, $1)=no
      _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='${wl}-rpath,$libdir'
      _LT_AC_TAGVAR(export_dynamic_flag_spec, $1)='${wl}-E'
      # Hack: On Interix 3.x, we cannot compile PIC because of a broken gcc.
      # Instead, shared libraries are loaded at an image base (0x10000000 by
      # default) and relocated if they conflict, which is a slow very memory
      # consuming and fragmenting process.  To avoid this, we pick a random,
      # 256 KiB-aligned image base between 0x50000000 and 0x6FFC0000 at link
      # time.  Moving up from 0x10000000 also allows more sbrk(2) space.
      _LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags ${wl}-h,$soname ${wl}--image-base,`expr ${RANDOM-$$} % 4096 / 2 \* 262144 + 1342177280` -o $lib'
      _LT_AC_TAGVAR(archive_expsym_cmds, $1)='sed "s,^,_," $export_symbols >$output_objdir/$soname.expsym~$CC -shared $pic_flag $libobjs $deplibs $compiler_flags ${wl}-h,$soname ${wl}--retain-symbols-file,$output_objdir/$soname.expsym ${wl}--image-base,`expr ${RANDOM-$$} % 4096 / 2 \* 262144 + 1342177280` -o $lib'
      ;;

    linux*)
      if $LD --help 2>&1 | grep ': supported targets:.* elf' > /dev/null; then
	tmp_addflag=
	case $cc_basename,$host_cpu in
	pgcc*)				# Portland Group C compiler
	  _LT_AC_TAGVAR(whole_archive_flag_spec, $1)='${wl}--whole-archive`for conv in $convenience\"\"; do test  -n \"$conv\" && new_convenience=\"$new_convenience,$conv\"; done; $echo \"$new_convenience\"` ${wl}--no-whole-archive'
	  tmp_addflag=' $pic_flag'
	  ;;
	pgf77* | pgf90* | pgf95*)	# Portland Group f77 and f90 compilers
	  _LT_AC_TAGVAR(whole_archive_flag_spec, $1)='${wl}--whole-archive`for conv in $convenience\"\"; do test  -n \"$conv\" && new_convenience=\"$new_convenience,$conv\"; done; $echo \"$new_convenience\"` ${wl}--no-whole-archive'
	  tmp_addflag=' $pic_flag -Mnomain' ;;
	ecc*,ia64* | icc*,ia64*)		# Intel C compiler on ia64
	  tmp_addflag=' -i_dynamic' ;;
	efc*,ia64* | ifort*,ia64*)	# Intel Fortran compiler on ia64
	  tmp_addflag=' -i_dynamic -nofor_main' ;;
	ifc* | ifort*)			# Intel Fortran compiler
	  tmp_addflag=' -nofor_main' ;;
	esac
	_LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared'"$tmp_addflag"' $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib'

	if test $supports_anon_versioning = yes; then
	  _LT_AC_TAGVAR(archive_expsym_cmds, $1)='$echo "{ global:" > $output_objdir/$libname.ver~
  cat $export_symbols | sed -e "s/\(.*\)/\1;/" >> $output_objdir/$libname.ver~
  $echo "local: *; };" >> $output_objdir/$libname.ver~
	  $CC -shared'"$tmp_addflag"' $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-version-script ${wl}$output_objdir/$libname.ver -o $lib'
	fi
      else
	_LT_AC_TAGVAR(ld_shlibs, $1)=no
      fi
      ;;

    netbsd*)
      if echo __ELF__ | $CC -E - | grep __ELF__ >/dev/null; then
	_LT_AC_TAGVAR(archive_cmds, $1)='$LD -Bshareable $libobjs $deplibs $linker_flags -o $lib'
	wlarc=
      else
	_LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib'
	_LT_AC_TAGVAR(archive_expsym_cmds, $1)='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-retain-symbols-file $wl$export_symbols -o $lib'
      fi
      ;;

    solaris*)
      if $LD -v 2>&1 | grep 'BFD 2\.8' > /dev/null; then
	_LT_AC_TAGVAR(ld_shlibs, $1)=no
	cat <&2

*** Warning: The releases 2.8.* of the GNU linker cannot reliably
*** create shared libraries on Solaris systems.  Therefore, libtool
*** is disabling shared libraries support.  We urge you to upgrade GNU
*** binutils to release 2.9.1 or newer.  Another option is to modify
*** your PATH or compiler configuration so that the native linker is
*** used, and then restart.

EOF
      elif $LD --help 2>&1 | grep ': supported targets:.* elf' > /dev/null; then
	_LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib'
	_LT_AC_TAGVAR(archive_expsym_cmds, $1)='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-retain-symbols-file $wl$export_symbols -o $lib'
      else
	_LT_AC_TAGVAR(ld_shlibs, $1)=no
      fi
      ;;

    sysv5* | sco3.2v5* | sco5v6* | unixware* | OpenUNIX*)
      case `$LD -v 2>&1` in
        *\ [[01]].* | *\ 2.[[0-9]].* | *\ 2.1[[0-5]].*) 
	_LT_AC_TAGVAR(ld_shlibs, $1)=no
	cat <<_LT_EOF 1>&2

*** Warning: Releases of the GNU linker prior to 2.16.91.0.3 can not
*** reliably create shared libraries on SCO systems.  Therefore, libtool
*** is disabling shared libraries support.  We urge you to upgrade GNU
*** binutils to release 2.16.91.0.3 or newer.  Another option is to modify
*** your PATH or compiler configuration so that the native linker is
*** used, and then restart.

_LT_EOF
	;;
	*)
	  if $LD --help 2>&1 | grep ': supported targets:.* elf' > /dev/null; then
	    _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='`test -z "$SCOABSPATH" && echo ${wl}-rpath,$libdir`'
	    _LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname,\${SCOABSPATH:+${install_libdir}/}$soname -o $lib'
	    _LT_AC_TAGVAR(archive_expsym_cmds, $1)='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname,\${SCOABSPATH:+${install_libdir}/}$soname,-retain-symbols-file,$export_symbols -o $lib'
	  else
	    _LT_AC_TAGVAR(ld_shlibs, $1)=no
	  fi
	;;
      esac
      ;;

    sunos4*)
      _LT_AC_TAGVAR(archive_cmds, $1)='$LD -assert pure-text -Bshareable -o $lib $libobjs $deplibs $linker_flags'
      wlarc=
      _LT_AC_TAGVAR(hardcode_direct, $1)=yes
      _LT_AC_TAGVAR(hardcode_shlibpath_var, $1)=no
      ;;

    *)
      if $LD --help 2>&1 | grep ': supported targets:.* elf' > /dev/null; then
	_LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib'
	_LT_AC_TAGVAR(archive_expsym_cmds, $1)='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-retain-symbols-file $wl$export_symbols -o $lib'
      else
	_LT_AC_TAGVAR(ld_shlibs, $1)=no
      fi
      ;;
    esac

    if test "$_LT_AC_TAGVAR(ld_shlibs, $1)" = no; then
      runpath_var=
      _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)=
      _LT_AC_TAGVAR(export_dynamic_flag_spec, $1)=
      _LT_AC_TAGVAR(whole_archive_flag_spec, $1)=
    fi
  else
    # PORTME fill in a description of your system's linker (not GNU ld)
    case $host_os in
    aix3*)
      _LT_AC_TAGVAR(allow_undefined_flag, $1)=unsupported
      _LT_AC_TAGVAR(always_export_symbols, $1)=yes
      _LT_AC_TAGVAR(archive_expsym_cmds, $1)='$LD -o $output_objdir/$soname $libobjs $deplibs $linker_flags -bE:$export_symbols -T512 -H512 -bM:SRE~$AR $AR_FLAGS $lib $output_objdir/$soname'
      # Note: this linker hardcodes the directories in LIBPATH if there
      # are no directories specified by -L.
      _LT_AC_TAGVAR(hardcode_minus_L, $1)=yes
      if test "$GCC" = yes && test -z "$lt_prog_compiler_static"; then
	# Neither direct hardcoding nor static linking is supported with a
	# broken collect2.
	_LT_AC_TAGVAR(hardcode_direct, $1)=unsupported
      fi
      ;;

    aix4* | aix5*)
      if test "$host_cpu" = ia64; then
	# On IA64, the linker does run time linking by default, so we don't
	# have to do anything special.
	aix_use_runtimelinking=no
	exp_sym_flag='-Bexport'
	no_entry_flag=""
      else
	# If we're using GNU nm, then we don't want the "-C" option.
	# -C means demangle to AIX nm, but means don't demangle with GNU nm
	if $NM -V 2>&1 | grep 'GNU' > /dev/null; then
	  _LT_AC_TAGVAR(export_symbols_cmds, $1)='$NM -Bpg $libobjs $convenience | awk '\''{ if (((\[$]2 == "T") || (\[$]2 == "D") || (\[$]2 == "B")) && ([substr](\[$]3,1,1) != ".")) { print \[$]3 } }'\'' | sort -u > $export_symbols'
	else
	  _LT_AC_TAGVAR(export_symbols_cmds, $1)='$NM -BCpg $libobjs $convenience | awk '\''{ if (((\[$]2 == "T") || (\[$]2 == "D") || (\[$]2 == "B")) && ([substr](\[$]3,1,1) != ".")) { print \[$]3 } }'\'' | sort -u > $export_symbols'
	fi
	aix_use_runtimelinking=no

	# Test if we are trying to use run time linking or normal
	# AIX style linking. If -brtl is somewhere in LDFLAGS, we
	# need to do runtime linking.
	case $host_os in aix4.[[23]]|aix4.[[23]].*|aix5*)
	  for ld_flag in $LDFLAGS; do
  	  if (test $ld_flag = "-brtl" || test $ld_flag = "-Wl,-brtl"); then
  	    aix_use_runtimelinking=yes
  	    break
  	  fi
	  done
	  ;;
	esac

	exp_sym_flag='-bexport'
	no_entry_flag='-bnoentry'
      fi

      # When large executables or shared objects are built, AIX ld can
      # have problems creating the table of contents.  If linking a library
      # or program results in "error TOC overflow" add -mminimal-toc to
      # CXXFLAGS/CFLAGS for g++/gcc.  In the cases where that is not
      # enough to fix the problem, add -Wl,-bbigtoc to LDFLAGS.

      _LT_AC_TAGVAR(archive_cmds, $1)=''
      _LT_AC_TAGVAR(hardcode_direct, $1)=yes
      _LT_AC_TAGVAR(hardcode_libdir_separator, $1)=':'
      _LT_AC_TAGVAR(link_all_deplibs, $1)=yes

      if test "$GCC" = yes; then
	case $host_os in aix4.[[012]]|aix4.[[012]].*)
	# We only want to do this on AIX 4.2 and lower, the check
	# below for broken collect2 doesn't work under 4.3+
	  collect2name=`${CC} -print-prog-name=collect2`
	  if test -f "$collect2name" && \
  	   strings "$collect2name" | grep resolve_lib_name >/dev/null
	  then
  	  # We have reworked collect2
  	  _LT_AC_TAGVAR(hardcode_direct, $1)=yes
	  else
  	  # We have old collect2
  	  _LT_AC_TAGVAR(hardcode_direct, $1)=unsupported
  	  # It fails to find uninstalled libraries when the uninstalled
  	  # path is not listed in the libpath.  Setting hardcode_minus_L
  	  # to unsupported forces relinking
  	  _LT_AC_TAGVAR(hardcode_minus_L, $1)=yes
  	  _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='-L$libdir'
  	  _LT_AC_TAGVAR(hardcode_libdir_separator, $1)=
	  fi
	  ;;
	esac
	shared_flag='-shared'
	if test "$aix_use_runtimelinking" = yes; then
	  shared_flag="$shared_flag "'${wl}-G'
	fi
      else
	# not using gcc
	if test "$host_cpu" = ia64; then
  	# VisualAge C++, Version 5.5 for AIX 5L for IA-64, Beta 3 Release
  	# chokes on -Wl,-G. The following line is correct:
	  shared_flag='-G'
	else
	  if test "$aix_use_runtimelinking" = yes; then
	    shared_flag='${wl}-G'
	  else
	    shared_flag='${wl}-bM:SRE'
	  fi
	fi
      fi

      # It seems that -bexpall does not export symbols beginning with
      # underscore (_), so it is better to generate a list of symbols to export.
      _LT_AC_TAGVAR(always_export_symbols, $1)=yes
      if test "$aix_use_runtimelinking" = yes; then
	# Warning - without using the other runtime loading flags (-brtl),
	# -berok will link without error, but may produce a broken library.
	_LT_AC_TAGVAR(allow_undefined_flag, $1)='-berok'
       # Determine the default libpath from the value encoded in an empty executable.
       _LT_AC_SYS_LIBPATH_AIX
       _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='${wl}-blibpath:$libdir:'"$aix_libpath"
	_LT_AC_TAGVAR(archive_expsym_cmds, $1)="\$CC"' -o $output_objdir/$soname $libobjs $deplibs '"\${wl}$no_entry_flag"' $compiler_flags `if test "x${allow_undefined_flag}" != "x"; then echo "${wl}${allow_undefined_flag}"; else :; fi` '"\${wl}$exp_sym_flag:\$export_symbols $shared_flag"
       else
	if test "$host_cpu" = ia64; then
	  _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='${wl}-R $libdir:/usr/lib:/lib'
	  _LT_AC_TAGVAR(allow_undefined_flag, $1)="-z nodefs"
	  _LT_AC_TAGVAR(archive_expsym_cmds, $1)="\$CC $shared_flag"' -o $output_objdir/$soname $libobjs $deplibs '"\${wl}$no_entry_flag"' $compiler_flags ${wl}${allow_undefined_flag} '"\${wl}$exp_sym_flag:\$export_symbols"
	else
	 # Determine the default libpath from the value encoded in an empty executable.
	 _LT_AC_SYS_LIBPATH_AIX
	 _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='${wl}-blibpath:$libdir:'"$aix_libpath"
	  # Warning - without using the other run time loading flags,
	  # -berok will link without error, but may produce a broken library.
	  _LT_AC_TAGVAR(no_undefined_flag, $1)=' ${wl}-bernotok'
	  _LT_AC_TAGVAR(allow_undefined_flag, $1)=' ${wl}-berok'
	  # Exported symbols can be pulled into shared objects from archives
	  _LT_AC_TAGVAR(whole_archive_flag_spec, $1)='$convenience'
	  _LT_AC_TAGVAR(archive_cmds_need_lc, $1)=yes
	  # This is similar to how AIX traditionally builds its shared libraries.
	  _LT_AC_TAGVAR(archive_expsym_cmds, $1)="\$CC $shared_flag"' -o $output_objdir/$soname $libobjs $deplibs ${wl}-bnoentry $compiler_flags ${wl}-bE:$export_symbols${allow_undefined_flag}~$AR $AR_FLAGS $output_objdir/$libname$release.a $output_objdir/$soname'
	fi
      fi
      ;;

    amigaos*)
      _LT_AC_TAGVAR(archive_cmds, $1)='$rm $output_objdir/a2ixlibrary.data~$echo "#define NAME $libname" > $output_objdir/a2ixlibrary.data~$echo "#define LIBRARY_ID 1" >> $output_objdir/a2ixlibrary.data~$echo "#define VERSION $major" >> $output_objdir/a2ixlibrary.data~$echo "#define REVISION $revision" >> $output_objdir/a2ixlibrary.data~$AR $AR_FLAGS $lib $libobjs~$RANLIB $lib~(cd $output_objdir && a2ixlibrary -32)'
      _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='-L$libdir'
      _LT_AC_TAGVAR(hardcode_minus_L, $1)=yes
      # see comment about different semantics on the GNU ld section
      _LT_AC_TAGVAR(ld_shlibs, $1)=no
      ;;

    bsdi[[45]]*)
      _LT_AC_TAGVAR(export_dynamic_flag_spec, $1)=-rdynamic
      ;;

    cygwin* | mingw* | pw32*)
      # When not using gcc, we currently assume that we are using
      # Microsoft Visual C++.
      # hardcode_libdir_flag_spec is actually meaningless, as there is
      # no search path for DLLs.
      _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)=' '
      _LT_AC_TAGVAR(allow_undefined_flag, $1)=unsupported
      # Tell ltmain to make .lib files, not .a files.
      libext=lib
      # Tell ltmain to make .dll files, not .so files.
      shrext_cmds=".dll"
      # FIXME: Setting linknames here is a bad hack.
      _LT_AC_TAGVAR(archive_cmds, $1)='$CC -o $lib $libobjs $compiler_flags `echo "$deplibs" | $SED -e '\''s/ -lc$//'\''` -link -dll~linknames='
      # The linker will automatically build a .lib file if we build a DLL.
      _LT_AC_TAGVAR(old_archive_From_new_cmds, $1)='true'
      # FIXME: Should let the user specify the lib program.
      _LT_AC_TAGVAR(old_archive_cmds, $1)='lib /OUT:$oldlib$oldobjs$old_deplibs'
      _LT_AC_TAGVAR(fix_srcfile_path, $1)='`cygpath -w "$srcfile"`'
      _LT_AC_TAGVAR(enable_shared_with_static_runtimes, $1)=yes
      ;;

    darwin* | rhapsody*)
      case $host_os in
        rhapsody* | darwin1.[[012]])
         _LT_AC_TAGVAR(allow_undefined_flag, $1)='${wl}-undefined ${wl}suppress'
         ;;
       *) # Darwin 1.3 on
         if test -z ${MACOSX_DEPLOYMENT_TARGET} ; then
           _LT_AC_TAGVAR(allow_undefined_flag, $1)='${wl}-flat_namespace ${wl}-undefined ${wl}suppress'
         else
           case ${MACOSX_DEPLOYMENT_TARGET} in
             10.[[012]])
               _LT_AC_TAGVAR(allow_undefined_flag, $1)='${wl}-flat_namespace ${wl}-undefined ${wl}suppress'
               ;;
             10.*)
               _LT_AC_TAGVAR(allow_undefined_flag, $1)='${wl}-undefined ${wl}dynamic_lookup'
               ;;
           esac
         fi
         ;;
      esac
      _LT_AC_TAGVAR(archive_cmds_need_lc, $1)=no
      _LT_AC_TAGVAR(hardcode_direct, $1)=no
      _LT_AC_TAGVAR(hardcode_automatic, $1)=yes
      _LT_AC_TAGVAR(hardcode_shlibpath_var, $1)=unsupported
      _LT_AC_TAGVAR(whole_archive_flag_spec, $1)=''
      _LT_AC_TAGVAR(link_all_deplibs, $1)=yes
    if test "$GCC" = yes ; then
    	output_verbose_link_cmd='echo'
        _LT_AC_TAGVAR(archive_cmds, $1)='$CC -dynamiclib $allow_undefined_flag -o $lib $libobjs $deplibs $compiler_flags -install_name $rpath/$soname $verstring'
      _LT_AC_TAGVAR(module_cmds, $1)='$CC $allow_undefined_flag -o $lib -bundle $libobjs $deplibs$compiler_flags'
      # Don't fix this by using the ld -exported_symbols_list flag, it doesn't exist in older darwin lds
      _LT_AC_TAGVAR(archive_expsym_cmds, $1)='sed -e "s,#.*,," -e "s,^[    ]*,," -e "s,^\(..*\),_&," < $export_symbols > $output_objdir/${libname}-symbols.expsym~$CC -dynamiclib $allow_undefined_flag -o $lib $libobjs $deplibs $compiler_flags -install_name $rpath/$soname $verstring~nmedit -s $output_objdir/${libname}-symbols.expsym ${lib}'
      _LT_AC_TAGVAR(module_expsym_cmds, $1)='sed -e "s,#.*,," -e "s,^[    ]*,," -e "s,^\(..*\),_&," < $export_symbols > $output_objdir/${libname}-symbols.expsym~$CC $allow_undefined_flag  -o $lib -bundle $libobjs $deplibs$compiler_flags~nmedit -s $output_objdir/${libname}-symbols.expsym ${lib}'
    else
      case $cc_basename in
        xlc*)
         output_verbose_link_cmd='echo'
         _LT_AC_TAGVAR(archive_cmds, $1)='$CC -qmkshrobj $allow_undefined_flag -o $lib $libobjs $deplibs $compiler_flags ${wl}-install_name ${wl}`echo $rpath/$soname` $verstring'
         _LT_AC_TAGVAR(module_cmds, $1)='$CC $allow_undefined_flag -o $lib -bundle $libobjs $deplibs$compiler_flags'
          # Don't fix this by using the ld -exported_symbols_list flag, it doesn't exist in older darwin lds
         _LT_AC_TAGVAR(archive_expsym_cmds, $1)='sed -e "s,#.*,," -e "s,^[    ]*,," -e "s,^\(..*\),_&," < $export_symbols > $output_objdir/${libname}-symbols.expsym~$CC -qmkshrobj $allow_undefined_flag -o $lib $libobjs $deplibs $compiler_flags ${wl}-install_name ${wl}$rpath/$soname $verstring~nmedit -s $output_objdir/${libname}-symbols.expsym ${lib}'
          _LT_AC_TAGVAR(module_expsym_cmds, $1)='sed -e "s,#.*,," -e "s,^[    ]*,," -e "s,^\(..*\),_&," < $export_symbols > $output_objdir/${libname}-symbols.expsym~$CC $allow_undefined_flag  -o $lib -bundle $libobjs $deplibs$compiler_flags~nmedit -s $output_objdir/${libname}-symbols.expsym ${lib}'
          ;;
       *)
         _LT_AC_TAGVAR(ld_shlibs, $1)=no
          ;;
      esac
    fi
      ;;

    dgux*)
      _LT_AC_TAGVAR(archive_cmds, $1)='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags'
      _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='-L$libdir'
      _LT_AC_TAGVAR(hardcode_shlibpath_var, $1)=no
      ;;

    freebsd1*)
      _LT_AC_TAGVAR(ld_shlibs, $1)=no
      ;;

    # FreeBSD 2.2.[012] allows us to include c++rt0.o to get C++ constructor
    # support.  Future versions do this automatically, but an explicit c++rt0.o
    # does not break anything, and helps significantly (at the cost of a little
    # extra space).
    freebsd2.2*)
      _LT_AC_TAGVAR(archive_cmds, $1)='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags /usr/lib/c++rt0.o'
      _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='-R$libdir'
      _LT_AC_TAGVAR(hardcode_direct, $1)=yes
      _LT_AC_TAGVAR(hardcode_shlibpath_var, $1)=no
      ;;

    # Unfortunately, older versions of FreeBSD 2 do not have this feature.
    freebsd2*)
      _LT_AC_TAGVAR(archive_cmds, $1)='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags'
      _LT_AC_TAGVAR(hardcode_direct, $1)=yes
      _LT_AC_TAGVAR(hardcode_minus_L, $1)=yes
      _LT_AC_TAGVAR(hardcode_shlibpath_var, $1)=no
      ;;

    # FreeBSD 3 and greater uses gcc -shared to do shared libraries.
    freebsd* | kfreebsd*-gnu | dragonfly*)
      _LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared -o $lib $libobjs $deplibs $compiler_flags'
      _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='-R$libdir'
      _LT_AC_TAGVAR(hardcode_direct, $1)=yes
      _LT_AC_TAGVAR(hardcode_shlibpath_var, $1)=no
      ;;

    hpux9*)
      if test "$GCC" = yes; then
	_LT_AC_TAGVAR(archive_cmds, $1)='$rm $output_objdir/$soname~$CC -shared -fPIC ${wl}+b ${wl}$install_libdir -o $output_objdir/$soname $libobjs $deplibs $compiler_flags~test $output_objdir/$soname = $lib || mv $output_objdir/$soname $lib'
      else
	_LT_AC_TAGVAR(archive_cmds, $1)='$rm $output_objdir/$soname~$LD -b +b $install_libdir -o $output_objdir/$soname $libobjs $deplibs $linker_flags~test $output_objdir/$soname = $lib || mv $output_objdir/$soname $lib'
      fi
      _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='${wl}+b ${wl}$libdir'
      _LT_AC_TAGVAR(hardcode_libdir_separator, $1)=:
      _LT_AC_TAGVAR(hardcode_direct, $1)=yes

      # hardcode_minus_L: Not really in the search PATH,
      # but as the default location of the library.
      _LT_AC_TAGVAR(hardcode_minus_L, $1)=yes
      _LT_AC_TAGVAR(export_dynamic_flag_spec, $1)='${wl}-E'
      ;;

    hpux10*)
      if test "$GCC" = yes -a "$with_gnu_ld" = no; then
	_LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared -fPIC ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $libobjs $deplibs $compiler_flags'
      else
	_LT_AC_TAGVAR(archive_cmds, $1)='$LD -b +h $soname +b $install_libdir -o $lib $libobjs $deplibs $linker_flags'
      fi
      if test "$with_gnu_ld" = no; then
	_LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='${wl}+b ${wl}$libdir'
	_LT_AC_TAGVAR(hardcode_libdir_separator, $1)=:

	_LT_AC_TAGVAR(hardcode_direct, $1)=yes
	_LT_AC_TAGVAR(export_dynamic_flag_spec, $1)='${wl}-E'

	# hardcode_minus_L: Not really in the search PATH,
	# but as the default location of the library.
	_LT_AC_TAGVAR(hardcode_minus_L, $1)=yes
      fi
      ;;

    hpux11*)
      if test "$GCC" = yes -a "$with_gnu_ld" = no; then
	case $host_cpu in
	hppa*64*)
	  _LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared ${wl}+h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags'
	  ;;
	ia64*)
	  _LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared ${wl}+h ${wl}$soname ${wl}+nodefaultrpath -o $lib $libobjs $deplibs $compiler_flags'
	  ;;
	*)
	  _LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared -fPIC ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $libobjs $deplibs $compiler_flags'
	  ;;
	esac
      else
	case $host_cpu in
	hppa*64*)
	  _LT_AC_TAGVAR(archive_cmds, $1)='$CC -b ${wl}+h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags'
	  ;;
	ia64*)
	  _LT_AC_TAGVAR(archive_cmds, $1)='$CC -b ${wl}+h ${wl}$soname ${wl}+nodefaultrpath -o $lib $libobjs $deplibs $compiler_flags'
	  ;;
	*)
	  _LT_AC_TAGVAR(archive_cmds, $1)='$CC -b ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $libobjs $deplibs $compiler_flags'
	  ;;
	esac
      fi
      if test "$with_gnu_ld" = no; then
	_LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='${wl}+b ${wl}$libdir'
	_LT_AC_TAGVAR(hardcode_libdir_separator, $1)=:

	case $host_cpu in
	hppa*64*|ia64*)
	  _LT_AC_TAGVAR(hardcode_libdir_flag_spec_ld, $1)='+b $libdir'
	  _LT_AC_TAGVAR(hardcode_direct, $1)=no
	  _LT_AC_TAGVAR(hardcode_shlibpath_var, $1)=no
	  ;;
	*)
	  _LT_AC_TAGVAR(hardcode_direct, $1)=yes
	  _LT_AC_TAGVAR(export_dynamic_flag_spec, $1)='${wl}-E'

	  # hardcode_minus_L: Not really in the search PATH,
	  # but as the default location of the library.
	  _LT_AC_TAGVAR(hardcode_minus_L, $1)=yes
	  ;;
	esac
      fi
      ;;

    irix5* | irix6* | nonstopux*)
      if test "$GCC" = yes; then
	_LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && echo ${wl}-set_version ${wl}$verstring` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib'
      else
	_LT_AC_TAGVAR(archive_cmds, $1)='$LD -shared $libobjs $deplibs $linker_flags -soname $soname `test -n "$verstring" && echo -set_version $verstring` -update_registry ${output_objdir}/so_locations -o $lib'
	_LT_AC_TAGVAR(hardcode_libdir_flag_spec_ld, $1)='-rpath $libdir'
      fi
      _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='${wl}-rpath ${wl}$libdir'
      _LT_AC_TAGVAR(hardcode_libdir_separator, $1)=:
      _LT_AC_TAGVAR(link_all_deplibs, $1)=yes
      ;;

    netbsd*)
      if echo __ELF__ | $CC -E - | grep __ELF__ >/dev/null; then
	_LT_AC_TAGVAR(archive_cmds, $1)='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags'  # a.out
      else
	_LT_AC_TAGVAR(archive_cmds, $1)='$LD -shared -o $lib $libobjs $deplibs $linker_flags'      # ELF
      fi
      _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='-R$libdir'
      _LT_AC_TAGVAR(hardcode_direct, $1)=yes
      _LT_AC_TAGVAR(hardcode_shlibpath_var, $1)=no
      ;;

    newsos6)
      _LT_AC_TAGVAR(archive_cmds, $1)='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags'
      _LT_AC_TAGVAR(hardcode_direct, $1)=yes
      _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='${wl}-rpath ${wl}$libdir'
      _LT_AC_TAGVAR(hardcode_libdir_separator, $1)=:
      _LT_AC_TAGVAR(hardcode_shlibpath_var, $1)=no
      ;;

    openbsd*)
      _LT_AC_TAGVAR(hardcode_direct, $1)=yes
      _LT_AC_TAGVAR(hardcode_shlibpath_var, $1)=no
      if test -z "`echo __ELF__ | $CC -E - | grep __ELF__`" || test "$host_os-$host_cpu" = "openbsd2.8-powerpc"; then
	_LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags'
	_LT_AC_TAGVAR(archive_expsym_cmds, $1)='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags ${wl}-retain-symbols-file,$export_symbols'
	_LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='${wl}-rpath,$libdir'
	_LT_AC_TAGVAR(export_dynamic_flag_spec, $1)='${wl}-E'
      else
       case $host_os in
	 openbsd[[01]].* | openbsd2.[[0-7]] | openbsd2.[[0-7]].*)
	   _LT_AC_TAGVAR(archive_cmds, $1)='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags'
	   _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='-R$libdir'
	   ;;
	 *)
	   _LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags'
	   _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='${wl}-rpath,$libdir'
	   ;;
       esac
      fi
      ;;

    os2*)
      _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='-L$libdir'
      _LT_AC_TAGVAR(hardcode_minus_L, $1)=yes
      _LT_AC_TAGVAR(allow_undefined_flag, $1)=unsupported
      _LT_AC_TAGVAR(archive_cmds, $1)='$echo "LIBRARY $libname INITINSTANCE" > $output_objdir/$libname.def~$echo "DESCRIPTION \"$libname\"" >> $output_objdir/$libname.def~$echo DATA >> $output_objdir/$libname.def~$echo " SINGLE NONSHARED" >> $output_objdir/$libname.def~$echo EXPORTS >> $output_objdir/$libname.def~emxexp $libobjs >> $output_objdir/$libname.def~$CC -Zdll -Zcrtdll -o $lib $libobjs $deplibs $compiler_flags $output_objdir/$libname.def'
      _LT_AC_TAGVAR(old_archive_From_new_cmds, $1)='emximp -o $output_objdir/$libname.a $output_objdir/$libname.def'
      ;;

    osf3*)
      if test "$GCC" = yes; then
	_LT_AC_TAGVAR(allow_undefined_flag, $1)=' ${wl}-expect_unresolved ${wl}\*'
	_LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && echo ${wl}-set_version ${wl}$verstring` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib'
      else
	_LT_AC_TAGVAR(allow_undefined_flag, $1)=' -expect_unresolved \*'
	_LT_AC_TAGVAR(archive_cmds, $1)='$LD -shared${allow_undefined_flag} $libobjs $deplibs $linker_flags -soname $soname `test -n "$verstring" && echo -set_version $verstring` -update_registry ${output_objdir}/so_locations -o $lib'
      fi
      _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='${wl}-rpath ${wl}$libdir'
      _LT_AC_TAGVAR(hardcode_libdir_separator, $1)=:
      ;;

    osf4* | osf5*)	# as osf3* with the addition of -msym flag
      if test "$GCC" = yes; then
	_LT_AC_TAGVAR(allow_undefined_flag, $1)=' ${wl}-expect_unresolved ${wl}\*'
	_LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags ${wl}-msym ${wl}-soname ${wl}$soname `test -n "$verstring" && echo ${wl}-set_version ${wl}$verstring` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib'
	_LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='${wl}-rpath ${wl}$libdir'
      else
	_LT_AC_TAGVAR(allow_undefined_flag, $1)=' -expect_unresolved \*'
	_LT_AC_TAGVAR(archive_cmds, $1)='$LD -shared${allow_undefined_flag} $libobjs $deplibs $linker_flags -msym -soname $soname `test -n "$verstring" && echo -set_version $verstring` -update_registry ${output_objdir}/so_locations -o $lib'
	_LT_AC_TAGVAR(archive_expsym_cmds, $1)='for i in `cat $export_symbols`; do printf "%s %s\\n" -exported_symbol "\$i" >> $lib.exp; done; echo "-hidden">> $lib.exp~
	$LD -shared${allow_undefined_flag} -input $lib.exp $linker_flags $libobjs $deplibs -soname $soname `test -n "$verstring" && echo -set_version $verstring` -update_registry ${output_objdir}/so_locations -o $lib~$rm $lib.exp'

	# Both c and cxx compiler support -rpath directly
	_LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='-rpath $libdir'
      fi
      _LT_AC_TAGVAR(hardcode_libdir_separator, $1)=:
      ;;

    solaris*)
      _LT_AC_TAGVAR(no_undefined_flag, $1)=' -z text'
      if test "$GCC" = yes; then
	wlarc='${wl}'
	_LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared ${wl}-h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags'
	_LT_AC_TAGVAR(archive_expsym_cmds, $1)='$echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~$echo "local: *; };" >> $lib.exp~
	  $CC -shared ${wl}-M ${wl}$lib.exp ${wl}-h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags~$rm $lib.exp'
      else
	wlarc=''
	_LT_AC_TAGVAR(archive_cmds, $1)='$LD -G${allow_undefined_flag} -h $soname -o $lib $libobjs $deplibs $linker_flags'
	_LT_AC_TAGVAR(archive_expsym_cmds, $1)='$echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~$echo "local: *; };" >> $lib.exp~
  	$LD -G${allow_undefined_flag} -M $lib.exp -h $soname -o $lib $libobjs $deplibs $linker_flags~$rm $lib.exp'
      fi
      _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='-R$libdir'
      _LT_AC_TAGVAR(hardcode_shlibpath_var, $1)=no
      case $host_os in
      solaris2.[[0-5]] | solaris2.[[0-5]].*) ;;
      *)
 	# The compiler driver will combine linker options so we
 	# cannot just pass the convience library names through
 	# without $wl, iff we do not link with $LD.
 	# Luckily, gcc supports the same syntax we need for Sun Studio.
 	# Supported since Solaris 2.6 (maybe 2.5.1?)
 	case $wlarc in
 	'')
 	  _LT_AC_TAGVAR(whole_archive_flag_spec, $1)='-z allextract$convenience -z defaultextract' ;;
 	*)
 	  _LT_AC_TAGVAR(whole_archive_flag_spec, $1)='${wl}-z ${wl}allextract`for conv in $convenience\"\"; do test -n \"$conv\" && new_convenience=\"$new_convenience,$conv\"; done; $echo \"$new_convenience\"` ${wl}-z ${wl}defaultextract' ;;
 	esac ;;
      esac
      _LT_AC_TAGVAR(link_all_deplibs, $1)=yes
      ;;

    sunos4*)
      if test "x$host_vendor" = xsequent; then
	# Use $CC to link under sequent, because it throws in some extra .o
	# files that make .init and .fini sections work.
	_LT_AC_TAGVAR(archive_cmds, $1)='$CC -G ${wl}-h $soname -o $lib $libobjs $deplibs $compiler_flags'
      else
	_LT_AC_TAGVAR(archive_cmds, $1)='$LD -assert pure-text -Bstatic -o $lib $libobjs $deplibs $linker_flags'
      fi
      _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='-L$libdir'
      _LT_AC_TAGVAR(hardcode_direct, $1)=yes
      _LT_AC_TAGVAR(hardcode_minus_L, $1)=yes
      _LT_AC_TAGVAR(hardcode_shlibpath_var, $1)=no
      ;;

    sysv4)
      case $host_vendor in
	sni)
	  _LT_AC_TAGVAR(archive_cmds, $1)='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags'
	  _LT_AC_TAGVAR(hardcode_direct, $1)=yes # is this really true???
	;;
	siemens)
	  ## LD is ld it makes a PLAMLIB
	  ## CC just makes a GrossModule.
	  _LT_AC_TAGVAR(archive_cmds, $1)='$LD -G -o $lib $libobjs $deplibs $linker_flags'
	  _LT_AC_TAGVAR(reload_cmds, $1)='$CC -r -o $output$reload_objs'
	  _LT_AC_TAGVAR(hardcode_direct, $1)=no
        ;;
	motorola)
	  _LT_AC_TAGVAR(archive_cmds, $1)='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags'
	  _LT_AC_TAGVAR(hardcode_direct, $1)=no #Motorola manual says yes, but my tests say they lie
	;;
      esac
      runpath_var='LD_RUN_PATH'
      _LT_AC_TAGVAR(hardcode_shlibpath_var, $1)=no
      ;;

    sysv4.3*)
      _LT_AC_TAGVAR(archive_cmds, $1)='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags'
      _LT_AC_TAGVAR(hardcode_shlibpath_var, $1)=no
      _LT_AC_TAGVAR(export_dynamic_flag_spec, $1)='-Bexport'
      ;;

    sysv4*MP*)
      if test -d /usr/nec; then
	_LT_AC_TAGVAR(archive_cmds, $1)='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags'
	_LT_AC_TAGVAR(hardcode_shlibpath_var, $1)=no
	runpath_var=LD_RUN_PATH
	hardcode_runpath_var=yes
	_LT_AC_TAGVAR(ld_shlibs, $1)=yes
      fi
      ;;

    sysv4*uw2* | sysv5OpenUNIX* | sysv5UnixWare7.[[01]].[[10]]* | unixware7*)
      _LT_AC_TAGVAR(no_undefined_flag, $1)='${wl}-z,text'
      _LT_AC_TAGVAR(archive_cmds_need_lc, $1)=no
      _LT_AC_TAGVAR(hardcode_shlibpath_var, $1)=no
      runpath_var='LD_RUN_PATH'

      if test "$GCC" = yes; then
	_LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags'
	_LT_AC_TAGVAR(archive_expsym_cmds, $1)='$CC -shared ${wl}-Bexport:$export_symbols ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags'
      else
	_LT_AC_TAGVAR(archive_cmds, $1)='$CC -G ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags'
	_LT_AC_TAGVAR(archive_expsym_cmds, $1)='$CC -G ${wl}-Bexport:$export_symbols ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags'
      fi
      ;;

    sysv5* | sco3.2v5* | sco5v6*)
      # Note: We can NOT use -z defs as we might desire, because we do not
      # link with -lc, and that would cause any symbols used from libc to
      # always be unresolved, which means just about no library would
      # ever link correctly.  If we're not using GNU ld we use -z text
      # though, which does catch some bad symbols but isn't as heavy-handed
      # as -z defs.
      _LT_AC_TAGVAR(no_undefined_flag, $1)='${wl}-z,text'
      _LT_AC_TAGVAR(allow_undefined_flag, $1)='${wl}-z,nodefs'
      _LT_AC_TAGVAR(archive_cmds_need_lc, $1)=no
      _LT_AC_TAGVAR(hardcode_shlibpath_var, $1)=no
      _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='`test -z "$SCOABSPATH" && echo ${wl}-R,$libdir`'
      _LT_AC_TAGVAR(hardcode_libdir_separator, $1)=':'
      _LT_AC_TAGVAR(link_all_deplibs, $1)=yes
      _LT_AC_TAGVAR(export_dynamic_flag_spec, $1)='${wl}-Bexport'
      runpath_var='LD_RUN_PATH'

      if test "$GCC" = yes; then
	_LT_AC_TAGVAR(archive_cmds, $1)='$CC -shared ${wl}-h,\${SCOABSPATH:+${install_libdir}/}$soname -o $lib $libobjs $deplibs $compiler_flags'
	_LT_AC_TAGVAR(archive_expsym_cmds, $1)='$CC -shared ${wl}-Bexport:$export_symbols ${wl}-h,\${SCOABSPATH:+${install_libdir}/}$soname -o $lib $libobjs $deplibs $compiler_flags'
      else
	_LT_AC_TAGVAR(archive_cmds, $1)='$CC -G ${wl}-h,\${SCOABSPATH:+${install_libdir}/}$soname -o $lib $libobjs $deplibs $compiler_flags'
	_LT_AC_TAGVAR(archive_expsym_cmds, $1)='$CC -G ${wl}-Bexport:$export_symbols ${wl}-h,\${SCOABSPATH:+${install_libdir}/}$soname -o $lib $libobjs $deplibs $compiler_flags'
      fi
      ;;

    uts4*)
      _LT_AC_TAGVAR(archive_cmds, $1)='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags'
      _LT_AC_TAGVAR(hardcode_libdir_flag_spec, $1)='-L$libdir'
      _LT_AC_TAGVAR(hardcode_shlibpath_var, $1)=no
      ;;

    *)
      _LT_AC_TAGVAR(ld_shlibs, $1)=no
      ;;
    esac
  fi
])
AC_MSG_RESULT([$_LT_AC_TAGVAR(ld_shlibs, $1)])
test "$_LT_AC_TAGVAR(ld_shlibs, $1)" = no && can_build_shared=no

#
# Do we need to explicitly link libc?
#
case "x$_LT_AC_TAGVAR(archive_cmds_need_lc, $1)" in
x|xyes)
  # Assume -lc should be added
  _LT_AC_TAGVAR(archive_cmds_need_lc, $1)=yes

  if test "$enable_shared" = yes && test "$GCC" = yes; then
    case $_LT_AC_TAGVAR(archive_cmds, $1) in
    *'~'*)
      # FIXME: we may have to deal with multi-command sequences.
      ;;
    '$CC '*)
      # Test whether the compiler implicitly links with -lc since on some
      # systems, -lgcc has to come before -lc. If gcc already passes -lc
      # to ld, don't add -lc before -lgcc.
      AC_MSG_CHECKING([whether -lc should be explicitly linked in])
      $rm conftest*
      printf "$lt_simple_compile_test_code" > conftest.$ac_ext

      if AC_TRY_EVAL(ac_compile) 2>conftest.err; then
        soname=conftest
        lib=conftest
        libobjs=conftest.$ac_objext
        deplibs=
        wl=$_LT_AC_TAGVAR(lt_prog_compiler_wl, $1)
	pic_flag=$_LT_AC_TAGVAR(lt_prog_compiler_pic, $1)
        compiler_flags=-v
        linker_flags=-v
        verstring=
        output_objdir=.
        libname=conftest
        lt_save_allow_undefined_flag=$_LT_AC_TAGVAR(allow_undefined_flag, $1)
        _LT_AC_TAGVAR(allow_undefined_flag, $1)=
        if AC_TRY_EVAL(_LT_AC_TAGVAR(archive_cmds, $1) 2\>\&1 \| grep \" -lc \" \>/dev/null 2\>\&1)
        then
	  _LT_AC_TAGVAR(archive_cmds_need_lc, $1)=no
        else
	  _LT_AC_TAGVAR(archive_cmds_need_lc, $1)=yes
        fi
        _LT_AC_TAGVAR(allow_undefined_flag, $1)=$lt_save_allow_undefined_flag
      else
        cat conftest.err 1>&5
      fi
      $rm conftest*
      AC_MSG_RESULT([$_LT_AC_TAGVAR(archive_cmds_need_lc, $1)])
      ;;
    esac
  fi
  ;;
esac
])# AC_LIBTOOL_PROG_LD_SHLIBS


# _LT_AC_FILE_LTDLL_C
# -------------------
# Be careful that the start marker always follows a newline.
AC_DEFUN([_LT_AC_FILE_LTDLL_C], [
# /* ltdll.c starts here */
# #define WIN32_LEAN_AND_MEAN
# #include 
# #undef WIN32_LEAN_AND_MEAN
# #include 
#
# #ifndef __CYGWIN__
# #  ifdef __CYGWIN32__
# #    define __CYGWIN__ __CYGWIN32__
# #  endif
# #endif
#
# #ifdef __cplusplus
# extern "C" {
# #endif
# BOOL APIENTRY DllMain (HINSTANCE hInst, DWORD reason, LPVOID reserved);
# #ifdef __cplusplus
# }
# #endif
#
# #ifdef __CYGWIN__
# #include 
# DECLARE_CYGWIN_DLL( DllMain );
# #endif
# HINSTANCE __hDllInstance_base;
#
# BOOL APIENTRY
# DllMain (HINSTANCE hInst, DWORD reason, LPVOID reserved)
# {
#   __hDllInstance_base = hInst;
#   return TRUE;
# }
# /* ltdll.c ends here */
])# _LT_AC_FILE_LTDLL_C


# _LT_AC_TAGVAR(VARNAME, [TAGNAME])
# ---------------------------------
AC_DEFUN([_LT_AC_TAGVAR], [ifelse([$2], [], [$1], [$1_$2])])


# old names
AC_DEFUN([AM_PROG_LIBTOOL],   [AC_PROG_LIBTOOL])
AC_DEFUN([AM_ENABLE_SHARED],  [AC_ENABLE_SHARED($@)])
AC_DEFUN([AM_ENABLE_STATIC],  [AC_ENABLE_STATIC($@)])
AC_DEFUN([AM_DISABLE_SHARED], [AC_DISABLE_SHARED($@)])
AC_DEFUN([AM_DISABLE_STATIC], [AC_DISABLE_STATIC($@)])
AC_DEFUN([AM_PROG_LD],        [AC_PROG_LD])
AC_DEFUN([AM_PROG_NM],        [AC_PROG_NM])

# This is just to silence aclocal about the macro not being used
ifelse([AC_DISABLE_FAST_INSTALL])

AC_DEFUN([LT_AC_PROG_GCJ],
[AC_CHECK_TOOL(GCJ, gcj, no)
  test "x${GCJFLAGS+set}" = xset || GCJFLAGS="-g -O2"
  AC_SUBST(GCJFLAGS)
])

AC_DEFUN([LT_AC_PROG_RC],
[AC_CHECK_TOOL(RC, windres, no)
])

############################################################
# NOTE: This macro has been submitted for inclusion into   #
#  GNU Autoconf as AC_PROG_SED.  When it is available in   #
#  a released version of Autoconf we should remove this    #
#  macro and use it instead.                               #
############################################################
# LT_AC_PROG_SED
# --------------
# Check for a fully-functional sed program, that truncates
# as few characters as possible.  Prefer GNU sed if found.
AC_DEFUN([LT_AC_PROG_SED],
[AC_MSG_CHECKING([for a sed that does not truncate output])
AC_CACHE_VAL(lt_cv_path_SED,
[# Loop through the user's path and test for sed and gsed.
# Then use that list of sed's as ones to test for truncation.
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
  IFS=$as_save_IFS
  test -z "$as_dir" && as_dir=.
  for lt_ac_prog in sed gsed; do
    for ac_exec_ext in '' $ac_executable_extensions; do
      if $as_executable_p "$as_dir/$lt_ac_prog$ac_exec_ext"; then
        lt_ac_sed_list="$lt_ac_sed_list $as_dir/$lt_ac_prog$ac_exec_ext"
      fi
    done
  done
done
lt_ac_max=0
lt_ac_count=0
# Add /usr/xpg4/bin/sed as it is typically found on Solaris
# along with /bin/sed that truncates output.
for lt_ac_sed in $lt_ac_sed_list /usr/xpg4/bin/sed; do
  test ! -f $lt_ac_sed && continue
  cat /dev/null > conftest.in
  lt_ac_count=0
  echo $ECHO_N "0123456789$ECHO_C" >conftest.in
  # Check for GNU sed and select it if it is found.
  if "$lt_ac_sed" --version 2>&1 < /dev/null | grep 'GNU' > /dev/null; then
    lt_cv_path_SED=$lt_ac_sed
    break
  fi
  while true; do
    cat conftest.in conftest.in >conftest.tmp
    mv conftest.tmp conftest.in
    cp conftest.in conftest.nl
    echo >>conftest.nl
    $lt_ac_sed -e 's/a$//' < conftest.nl >conftest.out || break
    cmp -s conftest.out conftest.nl || break
    # 10000 chars as input seems more than enough
    test $lt_ac_count -gt 10 && break
    lt_ac_count=`expr $lt_ac_count + 1`
    if test $lt_ac_count -gt $lt_ac_max; then
      lt_ac_max=$lt_ac_count
      lt_cv_path_SED=$lt_ac_sed
    fi
  done
done
])
SED=$lt_cv_path_SED
AC_MSG_RESULT([$SED])
])
mpqc-2.3.1/lib/GlobalMakefile0000644001335200001440000000252710023662427015371 0ustar  cljanssusers
# this is usually overridden
TARGET_TO_MAKE = $(shell basename `pwd`)

ifndef SRCDIR
  SRCDIR = .
endif

# this vpath works with listlibs to find the libraries
vpath %.a $(TOPDIR)/lib
vpath %.so $(TOPDIR)/lib
vpath %.la $(TOPDIR)/lib

# SRCTOPDIR is the top of the source directory
SRCTOPDIR = $(shell $(PERL) $(SRCDIR)/$(TOPDIR)/bin/rmdotdot $(SRCDIR)/$(TOPDIR))

# LIBDIR is the full path to where the libraries are
LIBDIR = $(shell $(PERL) $(SRCTOPDIR)/bin/rmdotdot `pwd`/$(TOPDIR)/lib)

# SRCLIBDIR is the full path to the lib subdirectory of the source dir
SRCLIBDIR = $(SRCTOPDIR)/lib/

# THISDIR is the name of the current directory relative to TOPDIR/src/lib/
THISDIR = $(subst $(shell cd $(TOPDIR); pwd)/src/lib/,,$(shell pwd))

CLASS2TEXFLAGS =
CLASS2TEX = $(PERL) $(SRCTOPDIR)/bin/class2tex

# installroot can be given on the command line to force
# the install targets install to a different directory.
# This is useful for building RPM's for example.  This can
# only be given on the command line--not in the environment
ifneq ($(origin installroot),'command line')
  installroot=
endif

-include $(TOPDIR)/lib/LocalMakefile

ifneq ($(LOCALMAKEFILE_OPTIONAL),yes)

ifneq ($(LOCALMAKEFILE_FOUND),yes)
$(error LocalMakefile not found.  First run configure in the top-level directory you want object code to be placed and then run make there)
endif

endif
mpqc-2.3.1/lib/GlobalRules0000644001335200001440000001564510245262756014762 0ustar  cljanssusers# Emacs should use -*- Makefile -*- mode.

#################################################
#
# the user can specify the following targets
#
#  install_inc::
#    installs the include files
#
#  default::
#
# the user must define the following:
#
#
# TARGET_TO_MAKE
#
# BIN_OR_LIB = BIN or LIB
#
# TRUESRC
#
# DEPENDINCLUDE
#
# TRUEINCLUDES
#
# OTHERFILES
#
# LIBOBJ
# BINOBJ
#
# LIBS
#
# SABER_FILES
#
#################################################

.PHONY: default install install_devel install_inc install_target clean

default::

install::

install_devel::

.PHONY: testbuild testrun

testbuild: $(TESTPROGS)

testrun: $(TESTPROGS:%=%.testrun)

# The target specific variable can be set to control testrun:
# To skip testrun:
#   %.testrun: DO_TESTRUN=no
# To give arguments to the command
#   %.testrun: TESTRUN_ARGS=arglist
%.testrun: %
	if test "$(DO_TESTRUN)" != no; then \
	  echo ----------- Running $< $(TESTRUN_ARGS) -----------; \
	  if test -f $(SRCDIR)/$<.out; then \
	    ./$< $(TESTRUN_ARGS) > $<.out.testrun 2>&1 || exit 1; \
	    diff -u $<.out.testrun $(SRCDIR)/$<.out || exit 1; \
	  else \
	    ./$< $(TESTRUN_ARGS) || exit 1; \
	  fi \
	else \
	  echo ----------- Skipping run of $< -----------; \
	fi

ifeq ($(BIN_OR_LIB),LIB)

ifeq ($(TMPLINLIB),yes)

$(TOPDIR)/lib/$(TARGET_TO_MAKE).a: $(LIBOBJ)
	/bin/rm -f $@
	$(AR) $(ARFLAGS) $@ $^ $(wildcard $(TMPLREPO)/*.o)
	$(RANLIB) $@

$(TOPDIR)/lib/$(TARGET_TO_MAKE).la: $(LIBOBJ)
	$(LTLINK) $(CXX) -o $@ $^ $(wildcard $(TMPLREPO)/*.o) $(LTLINKLIBOPTS)

else

ifeq ($(TMPLINST),yes)

SCLIBS := $(shell $(LISTLIBS) $(INCLUDE) $(SRCDIR)/LIBS.h)
SCLIBSOTHER := $(SCLIBS:$(TARGET_TO_MAKE).$(LIBSUF)=)
SCLIBSEXIST := $(wildcard $(SCLIBSOTHER:%=$(TOPDIR)/lib/%))

$(TOPDIR)/lib/$(TARGET_TO_MAKE).a: $(LIBOBJ) $(SCLIBSEXIST)
	@echo "Doing template instantiations (expect errors)."
	-$(LD) $(LDFLAGS) -o a.out.tmplinst $^ $(SYSLIBS) 2> /dev/null
	/bin/rm -f a.out.tmplinst
	@echo "Finished template instantiations (errors were expected)."
	/bin/rm -f $@
	$(AR) $(ARFLAGS) $@ $(LIBOBJ)
	$(RANLIB) $@

else

$(TOPDIR)/lib/$(TARGET_TO_MAKE).a: $(LIBOBJ)
	/bin/rm -f $@
	$(AR) $(ARFLAGS) $@ $(LIBOBJ)
	$(RANLIB) $@

endif

$(TOPDIR)/lib/$(TARGET_TO_MAKE).la: $(LIBOBJ)
	$(LTLINK) $(CXX) -o $@ $^ $(LTLINKLIBOPTS)

endif

default:: $(TOPDIR)/lib/$(TARGET_TO_MAKE).$(LIBSUF)

ifneq ($(ENABLESHARED),yes)

install_devel:: install_inc install_target

install::

endif

ifeq ($(ENABLESHARED),yes)

install_devel:: install_inc

install:: install_target

endif

install_inc::
	$(INSTALL) $(INSTALLDIROPT) $(installroot)$(includedir)/$(SRCDIR:$(SRCTOPDIR)/src/lib/%=%)
	-$(INSTALL) $(INSTALLLIBOPT) $(SRCDIR)/*.h $(installroot)$(includedir)/$(SRCDIR:$(SRCTOPDIR)/src/lib/%=%)
	-$(INSTALL) $(INSTALLLIBOPT) *.h $(installroot)$(includedir)/$(SRCDIR:$(SRCTOPDIR)/src/lib/%=%)

install_target:: $(TOPDIR)/lib/$(TARGET_TO_MAKE).$(LIBSUF)
	$(INSTALL) $(INSTALLDIROPT) $(installroot)$(libdir)
	$(LTINST) $(INSTALL) $(INSTALLLIBOPT) $< $(installroot)$(libdir)
endif

ifeq ($(BIN_OR_LIB),BIN)

$(TARGET_TO_MAKE): $(BINOBJ) $(LIBS)
	$(LD) $(LDFLAGS) $^ -o $(@F) $(SYSLIBS)

install_devel::

install:: install_target

install_target:: $(TARGET_TO_MAKE)
	$(INSTALL) $(INSTALLDIROPT) $(installroot)$(bindir)
	$(LTINST) $(INSTALL) $(INSTALLBINOPT) $(TARGET_TO_MAKE) $(installroot)$(bindir)

endif

%.$(OBJSUF): %.c
	$(CC) $(CPPFLAGS) $(CFLAGS) -c $< $(OUTPUT_OPTION)

%.lo: %.c
	$(LTCOMP) $(CC) $(CPPFLAGS) $(CFLAGS) -c $< $(OUTPUT_OPTION)

ifneq ($(OBJSUF),lo)

%.$(OBJSUF): %.f
	$(FC) $(FFLAGS) -c $< $(OUTPUT_OPTION)

%.$(OBJSUF): %.C
	$(CXX) $(CPPFLAGS) $(CXXFLAGS) -c $< $(OUTPUT_OPTION)

%.$(OBJSUF): %.cc
	$(CXX) $(CPPFLAGS) $(CXXFLAGS) -c $< $(OUTPUT_OPTION)

endif

%.lo: %.C
	$(LTCOMP) $(CXX) $(CPPFLAGS) $(CXXFLAGS) -c $< $(OUTPUT_OPTION)

%.lo: %.cc
	$(LTCOMP) $(CXX) $(CPPFLAGS) $(CXXFLAGS) -c $< $(OUTPUT_OPTION)

%.lo: %.f
	$(LTCOMP) $(FC) $(FFLAGS) -c $< $(OUTPUT_OPTION)

#
# cleans
#
clean:: oclean targetclean dclean miscclean

distclean:: oclean targetclean dclean genclean miscclean

miscclean::
	-rm -f *~

oclean::
	-rm -rf *.o $(TMPLREPO) cxx_tmpl_repo ti_files *.lo
	-rm -rf *.rpo
	-rm -rf .libs

dclean::
	-rm -f *.d

genclean::
ifdef GENINC
	-rm -f $(GENINC)
endif
ifdef GENSRC
	-rm -f $(GENSRC)
endif

targetclean::
ifdef TARGET_TO_MAKE
  ifeq ($(BIN_OR_LIB),BIN)
	-rm -f $(TARGET_TO_MAKE)
  endif
  ifeq ($(BIN_OR_LIB),LIB)
	-rm -f $(TARGET_TO_MAKE).a
  endif
endif

targetclean::
	-rm -f $(TESTPROGS) $(TESTPROGS:%=%.out.testrun)

testclean::
	/bin/rm -f $(TESTPROGS) $(TESTPROGS:%=%.out.testrun)

#
# dependencies
#

ifneq ($(CCDEPENDSUF),none)
%.d: %.c
	$(CCDEPEND) $(CCDEPENDFLAGS) -c $(CPPFLAGS) $(CFLAGS) $< > /dev/null
	sed 's/^$*.o/$*.$(OBJSUF) $*.d/g' < $(*F).$(CCDEPENDSUF) > $(@F)
	/bin/rm -f $(*F).$(CCDEPENDSUF)
else
%.d: %.c
	$(CCDEPEND) $(CCDEPENDFLAGS) -c $(CPPFLAGS) $(CFLAGS) $< | sed 's/^$*.o/$*.$(OBJSUF) $*.d/g' > $(@F)
endif

ifneq ($(CXXDEPENDSUF),none)
%.d: %.cc
	$(CXXDEPEND) $(CXXDEPENDFLAGS) -c $(CPPFLAGS) $(CXXFLAGS) $< > /dev/null
	sed 's/^$*.o/$*.$(OBJSUF) $*.d/g' < $(*F).$(CXXDEPENDSUF) > $(@F)
	/bin/rm -f $(*F).$(CXXDEPENDSUF)
else
%.d: %.cc
	$(CXXDEPEND) $(CXXDEPENDFLAGS) -c $(CPPFLAGS) $(CXXFLAGS) $< | sed 's/^$*.o/$*.$(OBJSUF) $*.d/g' > $(@F)
endif

#
# sometimes it's nice to get assembler source
#
%.s: %.c
	$(CC) $(CPPFLAGS) $(CFLAGS) -S $<

%.s: %.cc
	$(CXX) $(CPPFLAGS) $(CXXFLAGS) -S $<

#
# sometimes it's nice to get preprocessed source
#
%.i: %.c
	$(CC) $(CPPFLAGS) $(CFLAGS) -E $< -o $@

%.ii: %.cc
	$(CXX) $(CPPFLAGS) $(CXXFLAGS) -E $< -o $@

values::
	@echo TOPDIR=$(TOPDIR)
	@echo SRCDIR=$(SRCDIR)
	@echo VPATH=$(VPATH)
	@echo BIN_OR_LIB=$(BIN_OR_LIB)
	@echo TARGET_TO_MAKE=$(TARGET_TO_MAKE)
ifdef LIBS
	@echo LIBS=$(LIBS)
endif
ifeq ($(BIN_OR_LIB),LIB)
	@echo LIBOBJ=$(LIBOBJ)
endif
ifeq ($(BIN_OR_LIB),BIN)
	@echo BINOBJ=$(BINOBJ)
endif

#
# rules for cca component code
#

$(GEN_SRCS): .babel-stamp
	@if test -f $@; then \
          touch $@; \
        else \
          rm -f .babel-stamp; \
          $(MAKE) .babel-stamp; \
        fi

$(EXTRA_CXX_SRCS): .babel-stamp

.babel-stamp: $(SIDL_FILES)
	@rm -f .babel-stamp .babel-temp; touch .babel-temp
	for i in $(IMPLHDRS) $(IMPLSRCS) $(EXTRA_CXX_SRCS) $(EXTRA_INCLUDES); \
          do \
            if test ! -e $${i}; then \
              ln -s $(SRCDIR)/$${i}; \
            fi; \
          done
	$(INSTALL) $(INSTALLDIROPT) $(REPO)
	/bin/rm -f $(REPO)/MPQC* 
	$(BABEL) -e'^sidl.*' -e'^gov.*' \
          -R$(CCA_CHEM_REPO) -R$(CCA_SPEC_BABEL_SHARE)/xml \
          -R$(CCAFE_SHARE)/xml --text=xml -o$(REPO) $(SIDL_FILES)
	$(BABEL) $(BABEL_ARGS) $(BABEL_PACKAGES) $(BABEL_ENUMS) \
          $(BABEL_CLASSES)
	@mv -f .babel-temp $@

clean-components: oclean targetclean dclean miscclean
	rm -f $(IORHDRS) $(IORSRCS) $(STUBHDRS) $(STUBSRCS) \
              $(SKELHDRS) $(SKELSRCS)
	rm -f babel.make .babel-stamp
	for i in $(IMPLHDRS) $(IMPLSRCS) $(EXTRA_CXX_SRCS) $(EXTRA_INCLUDES); \
          do \
            if test -L $${i}; then \
              /bin/rm $${i}; \
            fi; \
          done
mpqc-2.3.1/lib/GlobalSubDirs0000644001335200001440000000325510245262756015235 0ustar  cljanssusers# emacs should use -*- Makefile -*- mode.

# JOBS can be set to "-j n" to do parallel makes in subdirectories
default::
	for dir in $(SUBDIRS); \
	  do \
	    (cd $${dir} && $(MAKE) $(JOBS)) || exit 1; \
	  done

ifndef DODEPEND
DODEPENDOPT = "DODEPEND=no"
endif

install::
	for dir in $(SUBDIRS); \
	  do \
	    (cd $${dir} && $(MAKE) $(DODEPENDOPT) install) || exit 1; \
	  done

install_devel::
	for dir in $(SUBDIRS); \
	  do \
	    (cd $${dir} && $(MAKE) $(DODEPENDOPT) install_devel) || exit 1; \
	  done

install_inc::
	for dir in $(SUBDIRS); \
	  do \
	    (cd $${dir} && $(MAKE) $(DODEPENDOPT) install_inc) || exit 1; \
	  done

install_target::
	for dir in $(SUBDIRS); \
	  do \
	    (cd $${dir} && $(MAKE) $(DODEPENDOPT) install_target) || exit 1; \
	  done

testbuild::
	for dir in $(SUBDIRS); \
	  do \
	    (cd $${dir} && $(MAKE) $(DODEPENDOPT) testbuild) || exit 1; \
	  done

testrun::
	for dir in $(SUBDIRS); \
	  do \
	    (cd $${dir} && $(MAKE) $(DODEPENDOPT) testrun) || exit 1; \
	  done

doc::
	for dir in $(SUBDIRS); \
	  do \
	    (cd $${dir} && $(MAKE) $(DODEPENDOPT) doc) || exit 1; \
	  done

clean::
	for dir in $(SUBDIRS); \
	  do \
	    (cd $${dir} && $(MAKE) $(DODEPENDOPT) clean) || exit 1; \
	  done

testclean::
	for dir in $(SUBDIRS); \
	  do \
	    (cd $${dir} && $(MAKE) $(DODEPENDOPT) testclean) || exit 1; \
	  done

oclean::
	for dir in $(SUBDIRS); \
	  do \
	    (cd $${dir} && $(MAKE) $(DODEPENDOPT) oclean) || exit 1; \
	  done

dclean::
	for dir in $(SUBDIRS); \
	  do \
	    (cd $${dir} && $(MAKE) $(DODEPENDOPT) dclean) || exit 1; \
	  done

distclean::
	for dir in $(SUBDIRS); \
	  do \
	    (cd $${dir} && $(MAKE) $(DODEPENDOPT) distclean) || exit 1; \
	  done
mpqc-2.3.1/lib/LocalMakefile.in0000644001335200001440000000656610261067773015646 0ustar  cljanssusers# Emacs should use -*- Makefile -*- mode.

LOCALMAKEFILE_FOUND=yes

host = @host@
host_cpu = @host_cpu@
host_vendor = @host_vendor@
host_os = @host_os@

target = @target@
target_cpu = @target_cpu@
target_vendor = @target_vendor@
target_os = @target_os@

SC_VERSION = @SC_VERSION@
SC_SO_VERSION = @SC_SO_VERSION@
BUILDID = @BUILDID@

# set to 'YES' if doxygen man pages are to be built by default
DOXYGEN_MAN=@DOXYGEN_MAN@

# The template repository
TMPLREPO = @TMPLREPO@

# "yes", if the contents of TMPLREPO should be put into libraries
TMPLINLIB = @TMPLINLIB@

# "yes", if libraries should be prelinked to force templates to
# be instantiated
TMPLINST = @TMPLINST@

# The object code suffix
OBJSUF = @OBJSUF@

# The library suffix
LIBSUF = @LIBSUF@

ENABLESHARED = @ENABLESHARED@

ifeq ($(ENABLESHARED),yes)
  LIBTOOL= $(SHELL) $(TOPDIR)/libtool
  LTLINK = $(LIBTOOL) --mode=link
  ifneq ($(BUILDID),)
    LTLINKLIBOPTS = -rpath $(libdir) -release $(BUILDID) -version-info $(SC_SO_VERSION)
  else
    LTLINKLIBOPTS = -rpath $(libdir) -version-info $(SC_SO_VERSION)
  endif
  LTLINKBINOPTS =
  LTCOMP = $(LIBTOOL) --mode=compile
  LTINST = $(LIBTOOL) --mode=install
  
else
  LIBTOOL= 
  LTLINK = 
  LTLINKLIBOPTS = 
  LTLINKBINOPTS = 
  LTCOMP = 
  LTINST = 
endif

# The suffix generated by the -M compiler option
CCDEPENDSUF = @CCDEPENDSUF@
CXXDEPENDSUF = @CXXDEPENDSUF@
CCDEPENDFLAGS = @CCDEPENDFLAGS@
CXXDEPENDFLAGS = @CXXDEPENDFLAGS@

CC  = @CC@
CXX = @CXX@
FC = @F77@

CCDEPEND = @CC@
CXXDEPEND = @CXX@
AR = @AR@
ARFLAGS = @ARFLAGS@

LD = $(CXX)
LDFLAGS = @LDFLAGS@

INSTALL = @INSTALL@
INSTALLDIROPT = -d -m 0755
INSTALLLIBOPT = -m 0644
INSTALLBINOPT = -m 0755
INSTALLSCRIPTOPT = -m 0755

prefix=@prefix@
exec_prefix=@exec_prefix@
bindir=@bindir@
libdir=@libdir@
includedir=@scincludedir@
datadir=@datadir@
scdatadir=@scdatadir@

WISH = @WISH@
RANLIB = @RANLIB@
PERL = @PERL@
NIAMACFG = @NIAMACFG@
COMPRESS = gzip
UNCOMPRESS = gzip -d
LISTLIBS= $(PERL) $(SRCTOPDIR)/bin/listlibs.pl -DLIBSUF=$(LIBSUF)
MKF77SYM= $(PERL) $(TOPDIR)/bin/mkf77sym.pl

# first check for generated include files in the machine dependent directories
# and then for include files in the src directory
INCLUDE = -I$(TOPDIR)/src/lib -I$(SRCTOPDIR)/include -I$(SRCTOPDIR)/src/lib \
	  @CPPFLAGS@
DEFINES = @DEFS@ @EXTRADEFINES@

CPPFLAGS = $(DEFINES) $(INCLUDE)

CFLAGS = @CFLAGS@
HIGHOPT_CFLAGS = $(CFLAGS)
NOALIAS_CFLAGS =

CXXFLAGS = @CXXFLAGS@
HIGHOPT_CXXFLAGS = $(CXXFLAGS)
NOALIAS_CXXFLAGS = $(NOALIAS_CFLAGS)

FFLAGS = @FFLAGS@
HIGHOPT_FFLAGS = $(FFLAGS)

HAVE_SYSV_IPC = @HAVE_SYSV_IPC@
HAVE_MPI = @HAVE_MPI@
HAVE_ARMCI = @HAVE_ARMCI@
HAVE_MPIIO = @HAVE_MPIIO@
HAVE_PTHREAD = @HAVE_PTHREAD@
HAVE_PERF = @HAVE_PERF@
HAVE_LIBINT = @HAVE_LIBINT@
HAVE_LIBR12 = @HAVE_LIBR12@
HAVE_LIBDERIV = @HAVE_LIBDERIV@

SYSLIBS = @LIBS@ @FLIBS@

#
# variables for CCA component code
#

ENABLECCA=@ENABLECCA@

CCA_CHEM_REPO=@CCA_CHEM_REPO@

# specs
CCA_SPEC_BABEL_INCLUDE=@CCA_SPEC_BABEL_INCLUDE@
CCA_SPEC_BABEL_LIB=@CCA_SPEC_BABEL_LIB@
CCA_SPEC_BABEL_SHARE=@CCA_SPEC_BABEL_SHARE@
CCA_SPEC_CLASSIC_INCLUDE=@CCA_SPEC_CLASSIC_INCLUDE@

# babel
BABEL=@BABEL_BIN@/babel
BABEL_INCLUDE=@BABEL_INCLUDE@
BABEL_LIB=@BABEL_LIB@

# caffeine and classic for parameter ports
CCAFE_LIB=@CCAFE_LIB@
CCAFE_SHARE=@CCAFE_SHARE@

# cca-chem libs
CCA_CHEM_LIB=@CCA_CHEM_LIB@

ifeq ($(ENABLECCA),yes)
  LTLINKLIBOPTS += -rpath $(libdir)/cca
endif

# intv3 or cca/cints ordering?
INTV3_ORDER=no


mpqc-2.3.1/lib/Makefile0000644001335200001440000000103510175555420014243 0ustar  cljanssusersTOPDIR=..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif

include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile
include $(TOPDIR)/lib/Makedirlist

SUBDIRS = basis elisp perl
ifeq ($(HAVE_SC_LIB_CCA),yes)
SUBDIRS := $(SUBDIRS) cca
endif

include $(SRCDIR)/$(TOPDIR)/lib/GlobalSubDirs

oclean::
	/bin/rm -f lib*.a
	/bin/rm -f lib*.so*
	/bin/rm -f lib*.la
	/bin/rm -rf .libs

clean:: oclean

distclean:: oclean

install:: atominfo.kv magic
	$(INSTALL) $(INSTALLDIROPT) $(installroot)$(scdatadir)
	$(INSTALL) $(INSTALLLIBOPT) $^ $(installroot)$(scdatadir)

mpqc-2.3.1/lib/README.make0000644001335200001440000000116507333615130014400 0ustar  cljanssusers
--------------------------------------------------------------------------
special variables recognized by makefiles:

DOALLSUBDIRS=yes
  Makes makefiles that descend directories descend all the
directories that they know about, not just those that are
relevant for the particular architecture.  This is useful
for preparing distributions.

DODEPEND=no
  Tells the makefile to not include the .d dependency files.
This is useful for doing clean.

--------------------------------------------------------------------------
variables with special meanings

DISTFILES is the minimal number files needed to rebuild all other files

mpqc-2.3.1/lib/atominfo.kv0000644001335200001440000002704310171344632014765 0ustar  cljanssusers% Emacs should use -*- keyval -*- mode.

atominfo: (
  mass: (
    unit = amu
    H =     1.007825037
    He =    4.002603250
    Li =    7.016004500
    Be =    9.012182500
    B =    11.009305300
    C =    12.000000000
    N =    14.003074008
    O =    15.994914640
    F =    18.998403250
    Ne =   19.992439100
    Na =   22.989769700
    Mg =   23.985045000
    Al =   26.981541300
    Si =   27.976928400
    P =    30.973763400
    S =    31.972071800
    Cl =   34.968852729
    Ar =   39.962383100
    K =    38.963707900
    Ca =   39.962590700
    Sc =   44.955913600
    Ti =   47.947946700
    V =    50.943962500
    Cr =   51.940509700
    Mn =   54.938046300
    Fe =   55.934939300
    Co =   58.933197800
    Ni =   57.935347100
    Cu =   62.929599200
    Zn =   63.929145400
    Ga =   68.925580900
    Ge =   73.921178800
    As =   74.921595500
    Se =   79.916520500
    Br =   78.918336100 
    Kr =   83.911506400
    Rb =   85.4678
    Sr =   87.6200
    Y =    88.9059
    Zr =   91.2200
    Nb =   92.9064
    Mo =   95.9400
    Tc =   98.0000
    Ru =  101.0700
    Rh =  102.9055
    Pd =  106.4000
    Ag =  107.8680
    Cd =  112.4100
    In =  114.8200
    Sn =  118.6900
    Sb =  121.7500
    Te =  127.6000
    I =   126.9045
    Xe =  131.3000
    Cs =  132.9054
    Ba =  137.3300
    La =  138.9055
    Ce =  140.1200
    Pr =  140.9077
    Nd =  144.2400
    Pm =  145.0000
    Sm =  150.4000
    Eu =  151.9600
    Gd =  157.2500
    Tb =  158.9254
    Dy =  162.5000
    Ho =  164.9304
    Er =  167.2600
    Tm =  168.9342
    Yb =  173.0400
    Lu =  174.9670
    Hf =  178.4900
    Ta =  180.9479
    W =   183.8500
    Re =  186.2070
    Os =  190.2000
    Ir =  192.2200
    Pt =  195.0900
    Au =  196.9665
    Hg =  200.5900
    Tl =  204.3700
    Pb =  207.2000
    Bi =  208.9804
    Po =  209.0000
    At =  210.0000
    Rn =  222.0000
    Fr =  223.0000
    Ra =  226.0254
    Ac =  227.0278
    Th =  232.0381
    Pa =  231.0359
    U =   238.0290
    Np =  237.0482
    Pu =  244.0000
    Am =  243.0000
    Cm =  247.0000
    Bk =  247.0000
    Cf =  251.0000
    Es =  254.0000
    Fm =  257.0000
    Md =  258.0000
    No =  259.0000
    Lr =  260.0000
    Rf =  260.0000
    Ha =  260.0000
  )
  ip: (
    unit = ev
    H  = 13.5984
    He = 24.5874
    Li =  5.3917
    Be =  9.3227
    B  =  8.2980
    C  = 11.2603
    N  = 14.5341
    O  = 13.6181
    F  = 17.4228
    Ne = 21.5646
    Na =  5.1391
    Mg =  7.6462
    Al =  5.9858
    Si =  8.1517
    P  = 10.4867
    S  = 10.3600
    Cl = 12.9676
    Ar = 15.7596
    K  =  4.3407
    Ca =  6.1132
    Sc =  6.5615
    Ti =  6.8281
    V  =  6.7462
    Cr =  6.7665
    Mn =  7.4340
    Fe =  7.9024
    Co =  7.8810
    Ni =  7.6398
    Cu =  7.7264
    Zn =  9.3942
    Ga =  5.9993
    Ge =  7.8994
    As =  9.7886
    Se =  9.7524
    Br = 11.8138
    Kr = 13.9996
    Rb =  4.1771
    Sr =  5.6949
    Y  =  6.2171
    Zr =  6.6339
    Nb =  6.7589
    Mo =  7.0924
    Tc =  7.28  
    Ru =  7.3605
    Rh =  7.4589
    Pd =  8.3369
    Ag =  7.5762
    Cd =  8.9938
    In =  5.7864
    Sn =  7.3439
    Sb =  8.6084
    Te =  9.0096
    I  = 10.4513
    Xe = 12.1298
    Cs =  3.8939
    Ba =  5.2117
    La =  5.5769
    Ce =  5.5387
    Pr =  5.473 
    Nd =  5.5250
    Pm =  5.582 
    Sm =  5.6436
    Eu =  5.6704
    Gd =  6.1501
    Tb =  5.8638
    Dy =  5.9389
    Ho =  6.0215
    Er =  6.1077
    Tm =  6.1843
    Yb =  6.2542
    Lu =  5.4259
    Hf =  6.8251
    Ta =  7.5496
    W  =  7.8640
    Re =  7.8335
    Os =  8.4382
    Ir =  8.9670
    Pt =  8.9587
    Au =  9.2255
    Hg = 10.4375
    Tl =  6.1082
    Pb =  7.4167
    Bi =  7.2856
    Po =  8.417 
%    At = ?
    Rn = 10.7485
    Fr =  4.0727
    Ra =  5.2784
    Ac =  5.17  
    Th =  6.3067
    Pa =  5.89  
    U  =  6.1941
    Np =  6.2657
    Pu =  6.0262
    Am =  5.9738
    Cm =  5.9915
    Bk =  6.1979
    Cf =  6.2817
    Es =  6.42  
    Fm =  6.50  
    Md =  6.58  
    No =  6.65  
    Lr =  4.9
    Rf =  6.0
  )
  atomic_radius: (
    unit = angstrom
    H =    0.30
    He =   0.93
    Li =   1.52
    Be =   1.12
    B =    0.88
    C =    0.77
    N =    0.70
    O =    0.66
    F =    0.64
    Ne =   1.31
    Na =   1.86
    Mg =   1.60
    Al =   1.43
    Si =   1.17
    P =    1.10
    S =    1.04
    Cl =   0.99
    Ar =   1.74
    K =    2.31
    Ca =   1.97
    Sc =   1.60
    Ti =   1.46
    V =    1.31
    Cr =   1.25
    Mn =   1.29
    Fe =   1.26
    Co =   1.25
    Ni =   1.24
    Cu =   1.20
    Zn =   1.33
    Ga =   1.22
    Ge =   1.22
    As =   1.21
    Se =   1.17
    Br =   1.14 
    Kr =   1.89
    Rb =   2.44
    Sr =   2.15
    Y =    1.62
    Zr =   1.48
    Nb =   1.48
    Mo =   1.47
    Tc =   1.47
    Ru =   1.46
    Rh =   1.45
    Pd =   1.44
    Ag =   1.53
    Cd =   1.48
    In =   1.44
    Sn =   1.40
    Sb =   1.41
    Te =   1.37
    I =    1.33
    Xe =   2.09
    Cs =   2.62
    Ba =   2.17
    La =   1.69
    Ce =   0
    Pr =   0
    Nd =   0
    Pm =   0
    Sm =   0
    Eu =   0
    Gd =   0
    Tb =   0
    Dy =   0
    Ho =   0
    Er =   0
    Tm =   0
    Yb =   0
    Lu =   0
    Hf =   1.65
    Ta =   1.62
    W =    1.60
    Re =   1.56
    Os =   1.52
    Ir =   1.48
    Pt =   1.45
    Au =   1.50
    Hg =   1.49
    Tl =   1.48
    Pb =   1.75
    Bi =   1.46
    Po =   1.40
    At =   1.40
    Rn =   2.14
    Fr =   2.70
    Ra =   2.20
    Ac =   0
    Th =   0
    Pa =   0
    U =    0
    Np =   0
    Pu =   0
    Am =   0
    Cm =   0
    Bk =   0
    Cf =   0
    Es =   0
    Fm =   0
    Md =   0
    No =   0
    Lr =   0
    Rf =   0
    Ha =   0
  )
  vdw_radius: (
    unit = angstrom
    H =    1.20
    He =   1.20
    Li =   1.37
    Be =   1.45
    B =    1.45
    C =    1.50
    N =    1.50
    O =    1.40
    F =    1.35
    Ne =   1.30
    Na =   1.57
    Mg =   1.36
    Al =   1.24
    Si =   2.10
    P =    1.80
    S =    1.75
    Cl =   1.70
    Ar =   0
    K =    0
    Ca =   0
    Sc =   0
    Ti =   0
    V =    0
    Cr =   0
    Mn =   0
    Fe =   0
    Co =   0
    Ni =   0
    Cu =   0
    Zn =   0
    Ga =   0
    Ge =   0
    As =   0
    Se =   0
    Br =   2.30 
    Kr =   0
    Rb =   0
    Sr =   0
    Y =    0
    Zr =   0
    Nb =   0
    Mo =   0
    Tc =   0
    Ru =   0
    Rh =   0
    Pd =   0
    Ag =   0
    Cd =   0
    In =   0
    Sn =   2.15
    Sb =   0
    Te =   0
    I =    2.15
    Xe =   0
    Cs =   0
    Ba =   0
    La =   0
    Ce =   0
    Pr =   0
    Nd =   0
    Pm =   0
    Sm =   0
    Eu =   0
    Gd =   0
    Tb =   0
    Dy =   0
    Ho =   0
    Er =   0
    Tm =   0
    Yb =   0
    Lu =   0
    Hf =   0
    Ta =   0
    W =    0
    Re =   0
    Os =   0
    Ir =   0
    Pt =   0
    Au =   0
    Hg =   0
    Tl =   0
    Pb =   0
    Bi =   0
    Po =   0
    At =   0
    Rn =   0
    Fr =   0
    Ra =   0
    Ac =   0
    Th =   0
    Pa =   0
    U =    0
    Np =   0
    Pu =   0
    Am =   0
    Cm =   0
    Bk =   0
    Cf =   0
    Es =   0
    Fm =   0
    Md =   0
    No =   0
    Lr =   0
    Rf =   0
    Ha =   0
  )
  bragg_radius: (
    unit = angstrom
    H =   0.25
    He =  0.20
    Li =  1.45
    Be =  1.05
    B =   0.85
    C =   0.70
    N =   0.65
    O =   0.60
    F =   0.50
    Ne =  0.45
    Na =  1.80
    Mg =  1.50
    Al =  1.25
    Si =  1.10
    P =   1.00
    S =   1.00
    Cl =  1.00
    Ar =  1.00
    K =   2.20
    Ca =  1.80
    Sc =  1.60
    Ti =  1.40
    V =   1.35
    Cr =  1.40
    Mn =  1.40
    Fe =  1.40
    Co =  1.35
    Ni =  1.35
    Cu =  1.35
    Zn =  1.35
    Ga =  1.30
    Ge =  1.25
    As =  1.15
    Se =  1.15
    Br =  1.15 
    Kr =  0.00
    Rb =  2.35
    Sr =  2.00
    Y =   1.80
    Zr =  1.55
    Nb =  1.45
    Mo =  1.45
    Tc =  1.35
    Ru =  1.30
    Rh =  1.35
    Pd =  1.40
    Ag =  1.60
    Cd =  1.55
    In =  1.55
    Sn =  1.45
    Sb =  1.45
    Te =  1.40
    I =   1.40
    Xe =  0.00
    Cs =  2.60
    Ba =  2.15
    La =  1.95
    Ce =  1.85
    Pr =  1.85
    Nd =  1.85
    Pm =  1.85
    Sm =  1.85
    Eu =  1.85
    Gd =  1.80
    Tb =  1.75
    Dy =  1.75
    Ho =  1.75
    Er =  1.75
    Tm =  1.75
    Yb =  1.75
    Lu =  1.75
    Hf =  1.55
    Ta =  1.45
    W =   1.35
    Re =  1.35
    Os =  1.30
    Ir =  1.35
    Pt =  1.35
    Au =  1.35
    Hg =  1.50
    Tl =  1.90
    Pb =  1.80
    Bi =  1.60
    Po =  1.90
    At =  0.00
    Rn =  0.00
    Fr =  0.00
    Ra =  2.15
    Ac =  1.95
    Th =  1.80
    Pa =  1.80
    U =   1.75
    Np =  1.75
    Pu =  1.75
    Am =  1.75
    Cm =  0.00
    Bk =  0.00
    Cf =  0.00
    Es =  0.00
    Fm =  0.00
    Md =  0.00
    No =  0.00
    Lr =  0.00
    Rf =  0.00
    Ha =  0.00
  )
  maxprob_radius: (
    unit = bohr
    H =    1.0000
    He =   0.5882
    Li =   3.0769
    Be =   2.0513
    B =    1.5385
    C =    1.2308
    N =    1.0256
    O =    0.8791
    F =    0.7692
    Ne =   0.6838
    Na =   4.0909
    Mg =   3.1579
    Al =   2.5714
    Si =   2.1687
    P =    1.8750
    S =    1.6514
    Cl =   1.4754
    Ar =   1.3333
    K =    0
    Ca =   0
    Sc =   0
    Ti =   0
    V =    0
    Cr =   0
    Mn =   0
    Fe =   0
    Co =   0
    Ni =   0
    Cu =   0
    Zn =   0
    Ga =   0
    Ge =   0
    As =   0
    Se =   0
    Br =   0
    Kr =   0
    Rb =   0
    Sr =   0
    Y =    0
    Zr =   0
    Nb =   0
    Mo =   0
    Tc =   0
    Ru =   0
    Rh =   0
    Pd =   0
    Ag =   0
    Cd =   0
    In =   0
    Sn =   0
    Sb =   0
    Te =   0
    I =    0
    Xe =   0
    Cs =   0
    Ba =   0
    La =   0
    Ce =   0
    Pr =   0
    Nd =   0
    Pm =   0
    Sm =   0
    Eu =   0
    Gd =   0
    Tb =   0
    Dy =   0
    Ho =   0
    Er =   0
    Tm =   0
    Yb =   0
    Lu =   0
    Hf =   0
    Ta =   0
    W =    0
    Re =   0
    Os =   0
    Ir =   0
    Pt =   0
    Au =   0
    Hg =   0
    Tl =   0
    Pb =   0
    Bi =   0
    Po =   0
    At =   0
    Rn =   0
    Fr =   0
    Ra =   0
    Ac =   0
    Th =   0
    Pa =   0
    U =    0
    Np =   0
    Pu =   0
    Am =   0
    Cm =   0
    Bk =   0
    Cf =   0
    Es =   0
    Fm =   0
    Md =   0
    No =   0
    Lr =   0
    Rf =   0
    Ha =   0
  )
  rgb: (
    default = [ 0.6 0.6 0.6 ]
    H  = [  0.95    0.95    0.95 ]
    C  = [  0.30    0.95    1.00 ]
    N  = [  0.15    0.15    0.98 ]
    O  = [  0.98    0.00    0.00 ]
    F  = [  0.00    0.90    0.00 ]
    Na = [  0.55    0.60    0.60 ]
    Mg = [  0.55    0.60    0.60 ]
    Al = [  0.55    0.60    0.60 ]
    Si = [  0.90    0.70    0.10 ]
    P  = [  0.90    0.20    0.70 ]
    S  = [  0.90    0.90    0.00 ]
    Cl = [  0.00    0.90    0.00 ]
    K  = [  0.55    0.60    0.60 ]
    Ca = [  0.55    0.60    0.60 ]
    Mn = [  0.90    0.40    0.40 ]
    Fe = [  0.90    0.25    0.10 ]
    Co = [  0.55    0.60    0.60 ]
    Ni = [  0.55    0.60    0.60 ]
    Cu = [  0.80    0.20    0.15 ]
    Zn = [  0.90    0.40    0.40 ]
    Br = [  0.90    0.00    0.90 ]
    Rb = [  0.55    0.60    0.60 ]
    I  = [  0.90    0.00    0.90 ]
    Pt = [  0.90    0.25    0.10 ]
    Hg = [  0.55    0.60    0.60 ]
    La = [  0.55    0.60    0.60 ]
    Ce = [  0.55    0.60    0.60 ]
    Pr = [  0.55    0.60    0.60 ]
    Nd = [  0.55    0.60    0.60 ]
    Pm = [  0.55    0.60    0.60 ]
    Sm = [  0.55    0.60    0.60 ]
    Eu = [  0.55    0.60    0.60 ]
    Gd = [  0.55    0.60    0.60 ]
    Tb = [  0.55    0.60    0.60 ]
    Dy = [  0.55    0.60    0.60 ]
    Ho = [  0.55    0.60    0.60 ]
    Er = [  0.55    0.60    0.60 ]
    Tm = [  0.55    0.60    0.60 ]
    Yb = [  0.55    0.60    0.60 ]
    Lu = [  0.55    0.60    0.60 ]
    Tl = [  0.55    0.60    0.60 ]
    X  = [  0.00    0.60    0.60 ]
    Sn = [  0.00    0.60    0.60 ]
  )
)
mpqc-2.3.1/lib/magic0000644001335200001440000000077507333615130013615 0ustar  cljanssusers#------------------------------------------------------------------------------
# SC Toolkit StateOut File

0	string		\001SCSO\002	SC data
>6	string		l		little endian
>>7	lelong		x		v%d
>>24    lelong          >0              D
>>24    lelong          =-1             CORRUPT/INCOMPLETE
>>11	string		x		%s
>>20	ledate		x		%s
>6	string		b		big endian
>>7	belong		x		v%d
>>24    belong          >0              D
>>24    belong          =-1             CORRUPT/INCOMPLETE
>>11	string		x		%s
>>20	bedate		x		%s

mpqc-2.3.1/lib/basis/0000755001335200001440000000000010410320727013675 5ustar  cljanssusersmpqc-2.3.1/lib/basis/3-21PPg.kv0000644001335200001440000003312110043114674015234 0ustar  cljanssusers%BASIS "3-21++G" CARTESIAN
basis:(
%Elements                             References
%--------                             ----------
% H - Ne: J.S. Binkley, J.A. Pople, W.J. Hehre, J. Am. Chem. Soc 102 939 (1980)
%Na - Ar: M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro and W.J. Hehre,
%         J. Am. Chem. Soc. 104, 2797 (1983).
% K - Ca: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986).
%Ga - Kr: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986).
%Sc - Zn: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 861 (1987).
% Y - Cd: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 880 (1987).
%Cs     : A 3-21G quality set derived from the Huzinage MIDI basis sets.
%         E.D. Glendening and D. Feller, J. Phys. Chem. 99, 3060 (1995)
%Elements                             Reference
%--------                             ----------
%H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. Comp. Chem. 4, 294
%          (1983).
%
%
% BASIS SET: (3s) -> [2s]
 hydrogen: "3-21++G": [
  (type: [am = s]
   {exp coef:0} = {
            5.447178000      0.15628500
            0.824547000      0.90469100
   })
  (type: [am = s]
   {exp coef:0} = {
            0.183192000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse s)
  (type: [am = s]
   {exp coef:0} = {
           0.03600000      1.00000000
   })
 ]
%
% BASIS SET: (3s) -> [2s]
 helium: "3-21++G": [
  (type: [am = s]
   {exp coef:0} = {
           13.626700000      0.17523000
            1.999350000      0.89348300
   })
  (type: [am = s]
   {exp coef:0} = {
            0.382993000      1.00000000
   })
 ]
%
% BASIS SET: (6s,3p) -> [3s,2p]
 lithium: "3-21++G": [
  (type: [am = s]
   {exp coef:0} = {
           36.838200000      0.06966860
            5.481720000      0.38134600
            1.113270000      0.68170200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.540205000     -0.26312700      0.16154600
            0.102255000      1.14339000      0.91566300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.028565000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.00740000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (6s,3p) -> [3s,2p]
 beryllium: "3-21++G": [
  (type: [am = s]
   {exp coef:0} = {
           71.887600000      0.06442630
           10.728900000      0.36609600
            2.222050000      0.69593400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.295480000     -0.42106400      0.20513200
            0.268881000      1.22407000      0.88252800
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.077350000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.02070000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (6s,3p) -> [3s,2p]
 boron: "3-21++G": [
  (type: [am = s]
   {exp coef:0} = {
          116.434000000      0.06296050
           17.431400000      0.36330400
            3.680160000      0.69725500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.281870000     -0.36866200      0.23115200
            0.465248000      1.19944000      0.86676400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.124328000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.03150000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (6s,3p) -> [3s,2p]
 carbon: "3-21++G": [
  (type: [am = s]
   {exp coef:0} = {
          172.256000000      0.06176690
           25.910900000      0.35879400
            5.533350000      0.70071300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            3.664980000     -0.39589700      0.23646000
            0.770545000      1.21584000      0.86061900
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.195857000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.04380000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (6s,3p) -> [3s,2p]
 nitrogen: "3-21++G": [
  (type: [am = s]
   {exp coef:0} = {
          242.766000000      0.05986570
           36.485100000      0.35295500
            7.814490000      0.70651300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            5.425220000     -0.41330100      0.23797200
            1.149150000      1.22442000      0.85895300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.283205000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.06390000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (6s,3p) -> [3s,2p]
 oxygen: "3-21++G": [
  (type: [am = s]
   {exp coef:0} = {
          322.037000000      0.05923940
           48.430800000      0.35150000
           10.420600000      0.70765800
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            7.402940000     -0.40445300      0.24458600
            1.576200000      1.22156000      0.85395500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.373684000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.08450000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (6s,3p) -> [3s,2p]
 fluorine: "3-21++G": [
  (type: [am = s]
   {exp coef:0} = {
          413.801000000      0.05854830
           62.244600000      0.34930800
           13.434000000      0.70963200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            9.777590000     -0.40732700      0.24668000
            2.086170000      1.22314000      0.85232100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.482383000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.10760000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (6s,3p) -> [3s,2p]
 neon: "3-21++G": [
  (type: [am = s]
   {exp coef:0} = {
          515.724000000      0.05814300
           77.653800000      0.34795100
           16.813600000      0.71071400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           12.483000000     -0.40992200      0.24746000
            2.664510000      1.22431000      0.85174300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.606250000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.13000000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (9s,6p) -> [4s,3p]
 sodium: "3-21++G": [
  (type: [am = s]
   {exp coef:0} = {
          547.613000000      0.06749110
           82.067800000      0.39350500
           17.691700000      0.66560500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           17.540700000     -0.11193700      0.12823300
            3.793980000      0.25465400      0.47153300
            0.906441000      0.84441700      0.60427300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.501824000     -0.21966000      0.00906650
            0.060945800      1.08912000      0.99720200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.024434900      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.00760000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (9s,6p) -> [4s,3p]
 magnesium: "3-21++G": [
  (type: [am = s]
   {exp coef:0} = {
          652.841000000      0.06759820
           98.380500000      0.39177800
           21.299600000      0.66666100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           23.372700000     -0.11024600      0.12101400
            5.199530000      0.18411900      0.46281000
            1.315080000      0.89639900      0.60690700
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.611349000     -0.36110100      0.02426330
            0.141841000      1.21505000      0.98667300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.046401100      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.01460000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (9s,6p) -> [4s,3p]
 aluminum: "3-21++G": [
  (type: [am = s]
   {exp coef:0} = {
          775.737000000      0.06683470
          116.952000000      0.38906100
           25.332600000      0.66946800
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           29.479600000     -0.10790200      0.11757400
            6.633140000      0.14624500      0.46117400
            1.726750000      0.92373000      0.60553500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.946160000     -0.32032700      0.05193830
            0.202506000      1.18412000      0.97266000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.063908800      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.03180000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (9s,6p) -> [4s,3p]
 silicon: "3-21++G": [
  (type: [am = s]
   {exp coef:0} = {
          910.655000000      0.06608230
          137.336000000      0.38622900
           29.760100000      0.67238000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           36.671600000     -0.10451100      0.11335500
            8.317290000      0.10741000      0.45757800
            2.216450000      0.95144600      0.60742700
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.079130000     -0.37610800      0.06710300
            0.302422000      1.25165000      0.95688300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.093339200      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.03310000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (9s,6p) -> [4s,3p]
 phosphorus: "3-21++G": [
  (type: [am = s]
   {exp coef:0} = {
         1054.900000000      0.06554100
          159.195000000      0.38403600
           34.530400000      0.67454100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           44.286600000     -0.10213000      0.11085100
           10.101900000      0.08159200      0.45649500
            2.739970000      0.96978800      0.60693600
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.218650000     -0.37149500      0.09158200
            0.395546000      1.27099000      0.93492400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.122811000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.03480000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (9s,6p) -> [4s,3p]
 sulfur: "3-21++G": [
  (type: [am = s]
   {exp coef:0} = {
         1210.620000000      0.06500700
          182.747000000      0.38204000
           39.667300000      0.67654500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           52.223600000     -0.10031000      0.10964600
           11.962900000      0.06508800      0.45764900
            3.289110000      0.98145500      0.60426100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.223840000     -0.28608900      0.16477700
            0.457303000      1.22806000      0.87085500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.142269000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.04050000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (9s,6p) -> [4s,3p]
 chlorine: "3-21++G": [
  (type: [am = s]
   {exp coef:0} = {
         1376.400000000      0.06458270
          207.857000000      0.38036300
           45.155400000      0.67819000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           60.801400000     -0.09876390      0.10859800
           13.976500000      0.05113380      0.45868200
            3.887100000      0.99133700      0.60196200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.352990000     -0.22240100      0.21921600
            0.526955000      1.18252000      0.82232100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.166714000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.04830000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (9s,6p) -> [4s,3p]
 argon: "3-21++G": [
  (type: [am = s]
   {exp coef:0} = {
         1553.710000000      0.06417070
          234.678000000      0.37879700
           51.012100000      0.67975200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           70.045300000     -0.09746610      0.10761900
           16.147300000      0.03905690      0.45957600
            4.534920000      0.99991600      0.60004100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.542090000     -0.17686600      0.25568700
            0.607267000      1.14690000      0.78984200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.195373000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.06000000      1.00000000      1.00000000
   })
 ]
)
mpqc-2.3.1/lib/basis/3-21PPgS.kv0000644001335200001440000003513010043114674015361 0ustar  cljanssusers%BASIS "3-21++G*" CARTESIAN
basis:(
%Elements                             References
%--------                             ----------
% H - Ne: J.S. Binkley, J.A. Pople, W.J. Hehre, J. Am. Chem. Soc 102 939 (1980)
%Na - Ar: M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro and W.J. Hehre,
%         J. Am. Chem. Soc. 104, 2797 (1983).
% K - Ca: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986).
%Ga - Kr: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986).
%Sc - Zn: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 861 (1987).
% Y - Cd: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 880 (1987).
%Cs     : A 3-21G quality set derived from the Huzinage MIDI basis sets.
%         E.D. Glendening and D. Feller, J. Phys. Chem. 99, 3060 (1995)
%Elements                             Reference
%--------                             ----------
%H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. Comp. Chem. 4, 294
%          (1983).
%Elements                             Reference
%--------                             ----------
%Na - Ar:  W.J. Pietro, M.M. Francl, W.J. Hehre, D.J. DeFrees, J.A. Pople and
%          J.S. Binkley, J. Am. Chem. Soc. 104, 5039 (1982)
%
%
% BASIS SET: (3s) -> [2s]
 hydrogen: "3-21++G*": [
  (type: [am = s]
   {exp coef:0} = {
            5.447178000      0.15628500
            0.824547000      0.90469100
   })
  (type: [am = s]
   {exp coef:0} = {
            0.183192000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse s)
  (type: [am = s]
   {exp coef:0} = {
           0.03600000      1.00000000
   })
 ]
%
% BASIS SET: (3s) -> [2s]
 helium: "3-21++G*": [
  (type: [am = s]
   {exp coef:0} = {
           13.626700000      0.17523000
            1.999350000      0.89348300
   })
  (type: [am = s]
   {exp coef:0} = {
            0.382993000      1.00000000
   })
 ]
%
% BASIS SET: (6s,3p) -> [3s,2p]
 lithium: "3-21++G*": [
  (type: [am = s]
   {exp coef:0} = {
           36.838200000      0.06966860
            5.481720000      0.38134600
            1.113270000      0.68170200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.540205000     -0.26312700      0.16154600
            0.102255000      1.14339000      0.91566300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.028565000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.00740000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (6s,3p) -> [3s,2p]
 beryllium: "3-21++G*": [
  (type: [am = s]
   {exp coef:0} = {
           71.887600000      0.06442630
           10.728900000      0.36609600
            2.222050000      0.69593400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.295480000     -0.42106400      0.20513200
            0.268881000      1.22407000      0.88252800
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.077350000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.02070000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (6s,3p) -> [3s,2p]
 boron: "3-21++G*": [
  (type: [am = s]
   {exp coef:0} = {
          116.434000000      0.06296050
           17.431400000      0.36330400
            3.680160000      0.69725500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.281870000     -0.36866200      0.23115200
            0.465248000      1.19944000      0.86676400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.124328000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.03150000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (6s,3p) -> [3s,2p]
 carbon: "3-21++G*": [
  (type: [am = s]
   {exp coef:0} = {
          172.256000000      0.06176690
           25.910900000      0.35879400
            5.533350000      0.70071300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            3.664980000     -0.39589700      0.23646000
            0.770545000      1.21584000      0.86061900
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.195857000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.04380000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (6s,3p) -> [3s,2p]
 nitrogen: "3-21++G*": [
  (type: [am = s]
   {exp coef:0} = {
          242.766000000      0.05986570
           36.485100000      0.35295500
            7.814490000      0.70651300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            5.425220000     -0.41330100      0.23797200
            1.149150000      1.22442000      0.85895300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.283205000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.06390000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (6s,3p) -> [3s,2p]
 oxygen: "3-21++G*": [
  (type: [am = s]
   {exp coef:0} = {
          322.037000000      0.05923940
           48.430800000      0.35150000
           10.420600000      0.70765800
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            7.402940000     -0.40445300      0.24458600
            1.576200000      1.22156000      0.85395500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.373684000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.08450000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (6s,3p) -> [3s,2p]
 fluorine: "3-21++G*": [
  (type: [am = s]
   {exp coef:0} = {
          413.801000000      0.05854830
           62.244600000      0.34930800
           13.434000000      0.70963200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            9.777590000     -0.40732700      0.24668000
            2.086170000      1.22314000      0.85232100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.482383000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.10760000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (6s,3p) -> [3s,2p]
 neon: "3-21++G*": [
  (type: [am = s]
   {exp coef:0} = {
          515.724000000      0.05814300
           77.653800000      0.34795100
           16.813600000      0.71071400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           12.483000000     -0.40992200      0.24746000
            2.664510000      1.22431000      0.85174300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.606250000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.13000000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (9s,6p) -> [4s,3p]
 sodium: "3-21++G*": [
  (type: [am = s]
   {exp coef:0} = {
          547.613000000      0.06749110
           82.067800000      0.39350500
           17.691700000      0.66560500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           17.540700000     -0.11193700      0.12823300
            3.793980000      0.25465400      0.47153300
            0.906441000      0.84441700      0.60427300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.501824000     -0.21966000      0.00906650
            0.060945800      1.08912000      0.99720200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.024434900      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.00760000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.17500000      1.00000000
   })
 ]
%
% BASIS SET: (9s,6p) -> [4s,3p]
 magnesium: "3-21++G*": [
  (type: [am = s]
   {exp coef:0} = {
          652.841000000      0.06759820
           98.380500000      0.39177800
           21.299600000      0.66666100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           23.372700000     -0.11024600      0.12101400
            5.199530000      0.18411900      0.46281000
            1.315080000      0.89639900      0.60690700
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.611349000     -0.36110100      0.02426330
            0.141841000      1.21505000      0.98667300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.046401100      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.01460000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.17500000      1.00000000
   })
 ]
%
% BASIS SET: (9s,6p) -> [4s,3p]
 aluminum: "3-21++G*": [
  (type: [am = s]
   {exp coef:0} = {
          775.737000000      0.06683470
          116.952000000      0.38906100
           25.332600000      0.66946800
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           29.479600000     -0.10790200      0.11757400
            6.633140000      0.14624500      0.46117400
            1.726750000      0.92373000      0.60553500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.946160000     -0.32032700      0.05193830
            0.202506000      1.18412000      0.97266000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.063908800      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.03180000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.32500000      1.00000000
   })
 ]
%
% BASIS SET: (9s,6p) -> [4s,3p]
 silicon: "3-21++G*": [
  (type: [am = s]
   {exp coef:0} = {
          910.655000000      0.06608230
          137.336000000      0.38622900
           29.760100000      0.67238000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           36.671600000     -0.10451100      0.11335500
            8.317290000      0.10741000      0.45757800
            2.216450000      0.95144600      0.60742700
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.079130000     -0.37610800      0.06710300
            0.302422000      1.25165000      0.95688300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.093339200      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.03310000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.45000000      1.00000000
   })
 ]
%
% BASIS SET: (9s,6p) -> [4s,3p]
 phosphorus: "3-21++G*": [
  (type: [am = s]
   {exp coef:0} = {
         1054.900000000      0.06554100
          159.195000000      0.38403600
           34.530400000      0.67454100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           44.286600000     -0.10213000      0.11085100
           10.101900000      0.08159200      0.45649500
            2.739970000      0.96978800      0.60693600
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.218650000     -0.37149500      0.09158200
            0.395546000      1.27099000      0.93492400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.122811000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.03480000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.55000000      1.00000000
   })
 ]
%
% BASIS SET: (9s,6p) -> [4s,3p]
 sulfur: "3-21++G*": [
  (type: [am = s]
   {exp coef:0} = {
         1210.620000000      0.06500700
          182.747000000      0.38204000
           39.667300000      0.67654500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           52.223600000     -0.10031000      0.10964600
           11.962900000      0.06508800      0.45764900
            3.289110000      0.98145500      0.60426100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.223840000     -0.28608900      0.16477700
            0.457303000      1.22806000      0.87085500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.142269000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.04050000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.65000000      1.00000000
   })
 ]
%
% BASIS SET: (9s,6p) -> [4s,3p]
 chlorine: "3-21++G*": [
  (type: [am = s]
   {exp coef:0} = {
         1376.400000000      0.06458270
          207.857000000      0.38036300
           45.155400000      0.67819000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           60.801400000     -0.09876390      0.10859800
           13.976500000      0.05113380      0.45868200
            3.887100000      0.99133700      0.60196200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.352990000     -0.22240100      0.21921600
            0.526955000      1.18252000      0.82232100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.166714000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.04830000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.75000000      1.00000000
   })
 ]
%
% BASIS SET: (9s,6p) -> [4s,3p]
 argon: "3-21++G*": [
  (type: [am = s]
   {exp coef:0} = {
         1553.710000000      0.06417070
          234.678000000      0.37879700
           51.012100000      0.67975200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           70.045300000     -0.09746610      0.10761900
           16.147300000      0.03905690      0.45957600
            4.534920000      0.99991600      0.60004100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.542090000     -0.17686600      0.25568700
            0.607267000      1.14690000      0.78984200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.195373000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.06000000      1.00000000      1.00000000
   })
 ]
)
mpqc-2.3.1/lib/basis/3-21g.kv0000644001335200001440000007555310043114674015013 0ustar  cljanssusers%BASIS "3-21G" CARTESIAN
basis:(
%Elements                             References
%--------                             ----------
% H - Ne: J.S. Binkley, J.A. Pople, W.J. Hehre, J. Am. Chem. Soc 102 939 (1980)
%Na - Ar: M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro and W.J. Hehre,
%         J. Am. Chem. Soc. 104, 2797 (1983).
% K - Ca: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986).
%Ga - Kr: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986).
%Sc - Zn: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 861 (1987).
% Y - Cd: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 880 (1987).
%Cs     : A 3-21G quality set derived from the Huzinage MIDI basis sets.
%         E.D. Glendening and D. Feller, J. Phys. Chem. 99, 3060 (1995)
%
%
% BASIS SET: (3s) -> [2s]
 hydrogen: "3-21G": [
  (type: [am = s]
   {exp coef:0} = {
            5.447178000      0.15628500
            0.824547000      0.90469100
   })
  (type: [am = s]
   {exp coef:0} = {
            0.183192000      1.00000000
   })
 ]
%
% BASIS SET: (3s) -> [2s]
 helium: "3-21G": [
  (type: [am = s]
   {exp coef:0} = {
           13.626700000      0.17523000
            1.999350000      0.89348300
   })
  (type: [am = s]
   {exp coef:0} = {
            0.382993000      1.00000000
   })
 ]
%
% BASIS SET: (6s,3p) -> [3s,2p]
 lithium: "3-21G": [
  (type: [am = s]
   {exp coef:0} = {
           36.838200000      0.06966860
            5.481720000      0.38134600
            1.113270000      0.68170200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.540205000     -0.26312700      0.16154600
            0.102255000      1.14339000      0.91566300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.028565000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (6s,3p) -> [3s,2p]
 beryllium: "3-21G": [
  (type: [am = s]
   {exp coef:0} = {
           71.887600000      0.06442630
           10.728900000      0.36609600
            2.222050000      0.69593400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.295480000     -0.42106400      0.20513200
            0.268881000      1.22407000      0.88252800
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.077350000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (6s,3p) -> [3s,2p]
 boron: "3-21G": [
  (type: [am = s]
   {exp coef:0} = {
          116.434000000      0.06296050
           17.431400000      0.36330400
            3.680160000      0.69725500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.281870000     -0.36866200      0.23115200
            0.465248000      1.19944000      0.86676400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.124328000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (6s,3p) -> [3s,2p]
 carbon: "3-21G": [
  (type: [am = s]
   {exp coef:0} = {
          172.256000000      0.06176690
           25.910900000      0.35879400
            5.533350000      0.70071300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            3.664980000     -0.39589700      0.23646000
            0.770545000      1.21584000      0.86061900
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.195857000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (6s,3p) -> [3s,2p]
 nitrogen: "3-21G": [
  (type: [am = s]
   {exp coef:0} = {
          242.766000000      0.05986570
           36.485100000      0.35295500
            7.814490000      0.70651300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            5.425220000     -0.41330100      0.23797200
            1.149150000      1.22442000      0.85895300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.283205000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (6s,3p) -> [3s,2p]
 oxygen: "3-21G": [
  (type: [am = s]
   {exp coef:0} = {
          322.037000000      0.05923940
           48.430800000      0.35150000
           10.420600000      0.70765800
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            7.402940000     -0.40445300      0.24458600
            1.576200000      1.22156000      0.85395500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.373684000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (6s,3p) -> [3s,2p]
 fluorine: "3-21G": [
  (type: [am = s]
   {exp coef:0} = {
          413.801000000      0.05854830
           62.244600000      0.34930800
           13.434000000      0.70963200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            9.777590000     -0.40732700      0.24668000
            2.086170000      1.22314000      0.85232100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.482383000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (6s,3p) -> [3s,2p]
 neon: "3-21G": [
  (type: [am = s]
   {exp coef:0} = {
          515.724000000      0.05814300
           77.653800000      0.34795100
           16.813600000      0.71071400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           12.483000000     -0.40992200      0.24746000
            2.664510000      1.22431000      0.85174300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.606250000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (9s,6p) -> [4s,3p]
 sodium: "3-21G": [
  (type: [am = s]
   {exp coef:0} = {
          547.613000000      0.06749110
           82.067800000      0.39350500
           17.691700000      0.66560500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           17.540700000     -0.11193700      0.12823300
            3.793980000      0.25465400      0.47153300
            0.906441000      0.84441700      0.60427300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.501824000     -0.21966000      0.00906650
            0.060945800      1.08912000      0.99720200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.024434900      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (9s,6p) -> [4s,3p]
 magnesium: "3-21G": [
  (type: [am = s]
   {exp coef:0} = {
          652.841000000      0.06759820
           98.380500000      0.39177800
           21.299600000      0.66666100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           23.372700000     -0.11024600      0.12101400
            5.199530000      0.18411900      0.46281000
            1.315080000      0.89639900      0.60690700
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.611349000     -0.36110100      0.02426330
            0.141841000      1.21505000      0.98667300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.046401100      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (9s,6p) -> [4s,3p]
 aluminum: "3-21G": [
  (type: [am = s]
   {exp coef:0} = {
          775.737000000      0.06683470
          116.952000000      0.38906100
           25.332600000      0.66946800
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           29.479600000     -0.10790200      0.11757400
            6.633140000      0.14624500      0.46117400
            1.726750000      0.92373000      0.60553500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.946160000     -0.32032700      0.05193830
            0.202506000      1.18412000      0.97266000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.063908800      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (9s,6p) -> [4s,3p]
 silicon: "3-21G": [
  (type: [am = s]
   {exp coef:0} = {
          910.655000000      0.06608230
          137.336000000      0.38622900
           29.760100000      0.67238000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           36.671600000     -0.10451100      0.11335500
            8.317290000      0.10741000      0.45757800
            2.216450000      0.95144600      0.60742700
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.079130000     -0.37610800      0.06710300
            0.302422000      1.25165000      0.95688300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.093339200      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (9s,6p) -> [4s,3p]
 phosphorus: "3-21G": [
  (type: [am = s]
   {exp coef:0} = {
         1054.900000000      0.06554100
          159.195000000      0.38403600
           34.530400000      0.67454100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           44.286600000     -0.10213000      0.11085100
           10.101900000      0.08159200      0.45649500
            2.739970000      0.96978800      0.60693600
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.218650000     -0.37149500      0.09158200
            0.395546000      1.27099000      0.93492400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.122811000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (9s,6p) -> [4s,3p]
 sulfur: "3-21G": [
  (type: [am = s]
   {exp coef:0} = {
         1210.620000000      0.06500700
          182.747000000      0.38204000
           39.667300000      0.67654500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           52.223600000     -0.10031000      0.10964600
           11.962900000      0.06508800      0.45764900
            3.289110000      0.98145500      0.60426100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.223840000     -0.28608900      0.16477700
            0.457303000      1.22806000      0.87085500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.142269000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (9s,6p) -> [4s,3p]
 chlorine: "3-21G": [
  (type: [am = s]
   {exp coef:0} = {
         1376.400000000      0.06458270
          207.857000000      0.38036300
           45.155400000      0.67819000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           60.801400000     -0.09876390      0.10859800
           13.976500000      0.05113380      0.45868200
            3.887100000      0.99133700      0.60196200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.352990000     -0.22240100      0.21921600
            0.526955000      1.18252000      0.82232100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.166714000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (9s,6p) -> [4s,3p]
 argon: "3-21G": [
  (type: [am = s]
   {exp coef:0} = {
         1553.710000000      0.06417070
          234.678000000      0.37879700
           51.012100000      0.67975200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           70.045300000     -0.09746610      0.10761900
           16.147300000      0.03905690      0.45957600
            4.534920000      0.99991600      0.60004100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.542090000     -0.17686600      0.25568700
            0.607267000      1.14690000      0.78984200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.195373000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p) -> [5s,4p]
 potassium: "3-21G": [
  (type: [am = s]
   {exp coef:0} = {
         1721.175500000      0.06487470
          260.016330000      0.38085930
           56.624554000      0.67736810
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           71.557200000     -0.10934290      0.13396540
           15.438940000      0.11306400      0.53026730
            4.474551000      0.94625750      0.51179920
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            4.121275000     -0.26997300      0.01994922
            1.188621000      0.36463230      0.43402130
            0.375674000      0.81075330      0.64532260
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.244577000     -0.26882500      0.00030810
            0.038972000      1.12898300      0.99987870
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.016063000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p) -> [5s,4p]
 calcium: "3-21G": [
  (type: [am = s]
   {exp coef:0} = {
         1915.434800000      0.06462400
          289.533240000      0.37983800
           63.106352000      0.67832900
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           80.397440000     -0.10930300      0.13543300
           17.330750000      0.10890000      0.53722200
            5.083624000      0.94927700      0.50180400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            4.782229000     -0.28160700      0.01900900
            1.462558000      0.34105100      0.43603800
            0.479223000      0.83810400      0.63867100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.439682000     -0.26970500      0.00030800
            0.059130000      1.11329300      0.99989600
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.023897000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p,3d) -> [5s,4p,2d]
 scandium: "3-21G": [
  (type: [am = s]
   {exp coef:0} = {
         2119.887000000      0.06442100
          320.429900000      0.37916000
           69.898930000      0.67896300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           89.764500000     -0.10938400      0.13632800
           19.385100000      0.10507000      0.54186000
            5.731423000      0.95220500      0.49505500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            5.491938000     -0.28521100      0.01761400
            1.743742000      0.32415500      0.43364500
            0.566227000      0.85659200      0.64255100
   })
  (type: [am = d]
   {exp coef:0} = {
            5.722215000      0.26523600
            1.360849000      0.85586100
   })
  (type: [am = d]
   {exp coef:0} = {
            0.322652000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.516802000     -0.26267800      0.00032700
            0.067214000      1.10807900      0.99989300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.025985000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p,3d) -> [5s,4p,2d]
 titanium: "3-21G": [
  (type: [am = s]
   {exp coef:0} = {
         2335.020000000      0.06421700
          353.044100000      0.37841200
           77.058450000      0.67968100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           99.573870000     -0.10947200      0.13729700
           21.546710000      0.10194300      0.54587500
            6.413965000      0.95462200      0.48906800
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            6.238279000     -0.28613700      0.01923700
            1.996108000      0.32182800      0.44044200
            0.646490000      0.85955100      0.63562000
   })
  (type: [am = d]
   {exp coef:0} = {
            7.083666000      0.26292100
            1.709634000      0.85577200
   })
  (type: [am = d]
   {exp coef:0} = {
            0.414123000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.573285000     -0.24245000      0.00029200
            0.073119000      1.10007500      0.99990700
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.026538000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p,3d) -> [5s,4p,2d]
 vanadium: "3-21G": [
  (type: [am = s]
   {exp coef:0} = {
         2563.877000000      0.06394800
          387.534000000      0.37759400
           84.598230000      0.68054200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          109.793800000     -0.10983600      0.13842100
           23.769210000      0.10070700      0.55048900
            7.122961000      0.95563300      0.48241700
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            6.981204000     -0.28845900      0.02182100
            2.219839000      0.33643600      0.45676200
            0.719803000      0.84819000      0.61867500
   })
  (type: [am = d]
   {exp coef:0} = {
            8.342917000      0.26406200
            2.032944000      0.85396600
   })
  (type: [am = d]
   {exp coef:0} = {
            0.495712000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.631262000     -0.23649000      0.00019000
            0.080062000      1.09772100      0.99994000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.028865000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p,3d) -> [5s,4p,2d]
 chromium: "3-21G": [
  (type: [am = s]
   {exp coef:0} = {
         2798.294000000      0.06382400
          423.137000000      0.37708400
           92.438860000      0.68098900
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          120.280600000     -0.11777900      0.13987800
           26.037270000      0.10143100      0.55598300
            7.844172000      0.95719800      0.47481800
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            7.793276000     -0.28885700      0.02218500
            2.497196000      0.33511500      0.46162500
            0.805142000      0.85024800      0.61453900
   })
  (type: [am = d]
   {exp coef:0} = {
            9.625339000      0.26559600
            2.362264000      0.85215600
   })
  (type: [am = d]
   {exp coef:0} = {
            0.577094000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.703921000     -0.23225100      0.00018000
            0.086162000      1.09367100      0.99994500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.032199000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p,3d) -> [5s,4p,2d]
 manganese: "3-21G": [
  (type: [am = s]
   {exp coef:0} = {
         3041.686000000      0.06374500
          460.090100000      0.37674900
          100.595800000      0.68124700
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          131.767300000     -0.11029600      0.14045400
           28.569150000      0.09819000      0.55780200
            8.660501000      0.95765900      0.47150100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            8.569081000     -0.29171400      0.02422400
            2.768178000      0.34396300      0.46866000
            0.887288000      0.84519800      0.60742100
   })
  (type: [am = d]
   {exp coef:0} = {
           11.068840000      0.26527200
            2.730707000      0.85179500
   })
  (type: [am = d]
   {exp coef:0} = {
            0.668509000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.767443000     -0.23000400      0.00030800
            0.092025000      1.09145000      0.99990700
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.033265000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p,3d) -> [5s,4p,2d]
 iron: "3-21G": [
  (type: [am = s]
   {exp coef:0} = {
         3299.184000000      0.06358600
          499.088600000      0.37620200
          109.161400000      0.68178500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          143.465200000     -0.11055200      0.14110100
           31.168580000      0.09684700      0.56038700
            9.483612000      0.95879700      0.46764400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            9.464565000     -0.29205600      0.02376200
            3.100373000      0.33752400      0.46891100
            0.986493000      0.85194200      0.60831100
   })
  (type: [am = d]
   {exp coef:0} = {
           12.354490000      0.26861100
            3.055605000      0.84927200
   })
  (type: [am = d]
   {exp coef:0} = {
            0.738591000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.853412000     -0.22794400     -0.00042600
            0.098812000      1.08828700      1.00012400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.036442000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p,3d) -> [5s,4p,2d]
 cobalt: "3-21G": [
  (type: [am = s]
   {exp coef:0} = {
         3564.762000000      0.06348700
          539.390800000      0.37581800
          118.044900000      0.68212200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          155.438200000     -0.11098700      0.14206400
           33.815610000      0.09676700      0.56344400
           10.333230000      0.95899200      0.46302400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           10.381520000     -0.29226200      0.02631300
            3.382714000      0.34325100      0.47691700
            1.076954000      0.84696300      0.59915400
   })
  (type: [am = d]
   {exp coef:0} = {
           13.740700000      0.27095500
            3.408983000      0.84734200
   })
  (type: [am = d]
   {exp coef:0} = {
            0.818641000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.909015000     -0.21746000      0.00022800
            0.105041000      1.08499800      0.99993400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.037257000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p,3d) -> [5s,4p,2d]
 nickel: "3-21G": [
  (type: [am = s]
   {exp coef:0} = {
         3848.005000000      0.06326600
          582.030700000      0.37517100
          127.367400000      0.68282400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          168.289600000     -0.11111500      0.14249000
           36.656330000      0.09532400      0.56554700
           11.232120000      0.96016100      0.45999300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           11.358770000     -0.29206000      0.02613800
            3.738846000      0.33754100      0.47659800
            1.182463000      0.85253300      0.60038000
   })
  (type: [am = d]
   {exp coef:0} = {
           15.220690000      0.27260600
            3.786020000      0.84592800
   })
  (type: [am = d]
   {exp coef:0} = {
            0.904557000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.988904000     -0.21368700      0.00029400
            0.111025000      1.08193300      0.99991700
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.039258000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p,3d) -> [5s,4p,2d]
 copper: "3-21G": [
  (type: [am = s]
   {exp coef:0} = {
         4134.302000000      0.06318800
          625.491200000      0.37484500
          136.955600000      0.68310000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          181.496000000     -0.11132000      0.14308400
           39.574310000      0.09448700      0.56775600
           12.162460000      0.96087900      0.45671400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           12.351110000     -0.29222300      0.02772700
            4.049651000      0.34299100      0.48352400
            1.279225000      0.84794600      0.59297800
   })
  (type: [am = d]
   {exp coef:0} = {
           16.759380000      0.27411200
            4.178977000      0.84462500
   })
  (type: [am = d]
   {exp coef:0} = {
            0.994327000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.049804000     -0.20650800      0.00013900
            0.116933000      1.07927300      0.99996100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.000751000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p,3d) -> [5s,4p,2d]
 zinc: "3-21G": [
  (type: [am = s]
   {exp coef:0} = {
         4432.288000000      0.06309300
          670.660100000      0.37450400
          146.902400000      0.68341600
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          195.004200000     -0.11162800      0.14380600
           42.568890000      0.09433600      0.57000200
           13.121430000      0.96110000      0.45331200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           13.402310000     -0.29178100      0.02870500
            4.399906000      0.34261400      0.48625200
            1.385148000      0.84828400      0.59023500
   })
  (type: [am = d]
   {exp coef:0} = {
           18.368200000      0.27538600
            4.591304000      0.84347700
   })
  (type: [am = d]
   {exp coef:0} = {
            1.090203000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.121558000     -0.20237100      0.00034400
            0.122944000      1.07703500      0.99990500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.042193000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p,3d) -> [5s,4p,1d]
 gallium: "3-21G": [
  (type: [am = s]
   {exp coef:0} = {
         4751.897900000      0.06284000
          718.920540000      0.37361100
          157.445920000      0.68436300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          209.583400000     -0.11151600      0.14426600
           45.691710000      0.09269600      0.57317800
           14.132970000      0.96228700      0.44908600
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           14.599540000      0.29102900      0.02656200
            4.860842000     -0.32318800      0.48331400
            1.549111000     -0.86439100      0.59243000
   })
  (type: [am = d]
   {exp coef:0} = {
           21.292530000      0.16199000
            5.393166000      0.51167400
            1.333883000      0.58987300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.267943000     -0.28513100      0.03018300
            0.188399000      1.12802200      0.98846600
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.057237000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p,3d) -> [5s,4p,1d]
 germanium: "3-21G": [
  (type: [am = s]
   {exp coef:0} = {
         5073.749900000      0.06272500
          767.724170000      0.37316700
          168.188810000      0.68478700
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          224.436000000     -0.11151500      0.14464000
           48.955430000      0.09120000      0.57538000
           15.183700000      0.96344900      0.44599500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           15.912570000     -0.28956500      0.02297300
            5.441437000      0.29388300      0.47324500
            1.742603000      0.88919900      0.60327800
   })
  (type: [am = d]
   {exp coef:0} = {
           24.321421000      0.15779900
            6.223814000      0.51149200
            1.588737000      0.58577000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.466538000     -0.39673400      0.02789300
            0.263093000      1.19067000      0.98749000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.084821000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p,3d) -> [5s,4p,1d]
 arsenic: "3-21G": [
  (type: [am = s]
   {exp coef:0} = {
         5407.613800000      0.06260100
          818.174360000      0.37277900
          179.265690000      0.68518400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          237.778300000     -0.11283800      0.14968000
           54.256620000      0.08722700      0.56232200
           16.328030000      0.96818800      0.45932300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           17.101850000     -0.29145400      0.02568600
            5.805144000      0.29696200      0.48339700
            1.902084000      0.88657900      0.58878500
   })
  (type: [am = d]
   {exp coef:0} = {
           27.437209000      0.15449500
            7.084044000      0.51143200
            1.855823000      0.58219400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.675404000     -0.50576100      0.02528200
            0.341656000      1.25176400      0.98743300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.113630000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p,3d) -> [5s,4p,1d]
 selenium: "3-21G": [
  (type: [am = s]
   {exp coef:0} = {
         5751.321500000      0.06249300
          870.257210000      0.37236800
          190.729490000      0.68558000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          255.016400000     -0.11190800      0.14614900
           55.576540000      0.09099900      0.58137100
           17.356610000      0.96366800      0.43746000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           18.445680000     -0.29179300      0.02442100
            6.328759000      0.28462100      0.48336500
            2.096758000      0.89730500      0.58790400
   })
  (type: [am = d]
   {exp coef:0} = {
           30.627464000      0.15198600
            7.971276000      0.51164000
            2.134810000      0.57869400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.872633000     -0.56776400      0.02825500
            0.417474000      1.29412700      0.98490600
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.137091000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p,3d) -> [5s,4p,1d]
 bromine: "3-21G": [
  (type: [am = s]
   {exp coef:0} = {
         6103.289900000      0.06241800
          923.697430000      0.37204100
          202.520310000      0.68587300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          270.601500000     -0.11214900      0.14775100
           58.253570000      0.09314500      0.60105600
           18.469330000      0.96167900      0.41287000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           19.761420000     -0.29387000      0.02500700
            6.821752000      0.28026600      0.48661000
            2.291629000      0.90203600      0.58242300
   })
  (type: [am = d]
   {exp coef:0} = {
           33.965097000      0.14966700
            8.900831000      0.51174800
            2.428436000      0.57591500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.131206000     -0.65180300      0.02870800
            0.499354000      1.33601200      0.98407000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.164764000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p,3d) -> [5s,4p,1d]
 krypton: "3-21G": [
  (type: [am = s]
   {exp coef:0} = {
         6446.630700000      0.06254000
          976.875700000      0.37210700
          214.479550000      0.68561100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          287.644600000     -0.11206100      0.14752800
           62.620090000      0.09013900      0.58689200
           19.691740000      0.96433000      0.42950700
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           21.123210000     -0.29581700      0.02607000
            7.303286000      0.27921700      0.49225000
            2.488850000      0.90373000      0.57427400
   })
  (type: [am = d]
   {exp coef:0} = {
           37.368103000      0.14794700
            9.854313000      0.51217200
            2.732795000      0.57295000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.361374000     -0.72024500      0.02877500
            0.586016000      1.37684600      0.98333900
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.194447000      1.00000000      1.00000000
   })
 ]
)
mpqc-2.3.1/lib/basis/3-21gS.kv0000644001335200001440000003003110043114674015114 0ustar  cljanssusers%BASIS "3-21G*" CARTESIAN
basis:(
%Elements                             References
%--------                             ----------
% H - Ne: J.S. Binkley, J.A. Pople, W.J. Hehre, J. Am. Chem. Soc 102 939 (1980)
%Na - Ar: M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro and W.J. Hehre,
%         J. Am. Chem. Soc. 104, 2797 (1983).
% K - Ca: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986).
%Ga - Kr: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986).
%Sc - Zn: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 861 (1987).
% Y - Cd: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 880 (1987).
%Cs     : A 3-21G quality set derived from the Huzinage MIDI basis sets.
%         E.D. Glendening and D. Feller, J. Phys. Chem. 99, 3060 (1995)
%Elements                             Reference
%--------                             ----------
%Na - Ar:  W.J. Pietro, M.M. Francl, W.J. Hehre, D.J. DeFrees, J.A. Pople and
%          J.S. Binkley, J. Am. Chem. Soc. 104, 5039 (1982)
%
%
% BASIS SET: (3s) -> [2s]
 hydrogen: "3-21G*": [
  (type: [am = s]
   {exp coef:0} = {
            5.447178000      0.15628500
            0.824547000      0.90469100
   })
  (type: [am = s]
   {exp coef:0} = {
            0.183192000      1.00000000
   })
 ]
%
% BASIS SET: (3s) -> [2s]
 helium: "3-21G*": [
  (type: [am = s]
   {exp coef:0} = {
           13.626700000      0.17523000
            1.999350000      0.89348300
   })
  (type: [am = s]
   {exp coef:0} = {
            0.382993000      1.00000000
   })
 ]
%
% BASIS SET: (6s,3p) -> [3s,2p]
 lithium: "3-21G*": [
  (type: [am = s]
   {exp coef:0} = {
           36.838200000      0.06966860
            5.481720000      0.38134600
            1.113270000      0.68170200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.540205000     -0.26312700      0.16154600
            0.102255000      1.14339000      0.91566300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.028565000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (6s,3p) -> [3s,2p]
 beryllium: "3-21G*": [
  (type: [am = s]
   {exp coef:0} = {
           71.887600000      0.06442630
           10.728900000      0.36609600
            2.222050000      0.69593400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.295480000     -0.42106400      0.20513200
            0.268881000      1.22407000      0.88252800
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.077350000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (6s,3p) -> [3s,2p]
 boron: "3-21G*": [
  (type: [am = s]
   {exp coef:0} = {
          116.434000000      0.06296050
           17.431400000      0.36330400
            3.680160000      0.69725500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.281870000     -0.36866200      0.23115200
            0.465248000      1.19944000      0.86676400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.124328000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (6s,3p) -> [3s,2p]
 carbon: "3-21G*": [
  (type: [am = s]
   {exp coef:0} = {
          172.256000000      0.06176690
           25.910900000      0.35879400
            5.533350000      0.70071300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            3.664980000     -0.39589700      0.23646000
            0.770545000      1.21584000      0.86061900
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.195857000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (6s,3p) -> [3s,2p]
 nitrogen: "3-21G*": [
  (type: [am = s]
   {exp coef:0} = {
          242.766000000      0.05986570
           36.485100000      0.35295500
            7.814490000      0.70651300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            5.425220000     -0.41330100      0.23797200
            1.149150000      1.22442000      0.85895300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.283205000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (6s,3p) -> [3s,2p]
 oxygen: "3-21G*": [
  (type: [am = s]
   {exp coef:0} = {
          322.037000000      0.05923940
           48.430800000      0.35150000
           10.420600000      0.70765800
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            7.402940000     -0.40445300      0.24458600
            1.576200000      1.22156000      0.85395500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.373684000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (6s,3p) -> [3s,2p]
 fluorine: "3-21G*": [
  (type: [am = s]
   {exp coef:0} = {
          413.801000000      0.05854830
           62.244600000      0.34930800
           13.434000000      0.70963200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            9.777590000     -0.40732700      0.24668000
            2.086170000      1.22314000      0.85232100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.482383000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (6s,3p) -> [3s,2p]
 neon: "3-21G*": [
  (type: [am = s]
   {exp coef:0} = {
          515.724000000      0.05814300
           77.653800000      0.34795100
           16.813600000      0.71071400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           12.483000000     -0.40992200      0.24746000
            2.664510000      1.22431000      0.85174300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.606250000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (9s,6p) -> [4s,3p]
 sodium: "3-21G*": [
  (type: [am = s]
   {exp coef:0} = {
          547.613000000      0.06749110
           82.067800000      0.39350500
           17.691700000      0.66560500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           17.540700000     -0.11193700      0.12823300
            3.793980000      0.25465400      0.47153300
            0.906441000      0.84441700      0.60427300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.501824000     -0.21966000      0.00906650
            0.060945800      1.08912000      0.99720200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.024434900      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.17500000      1.00000000
   })
 ]
%
% BASIS SET: (9s,6p) -> [4s,3p]
 magnesium: "3-21G*": [
  (type: [am = s]
   {exp coef:0} = {
          652.841000000      0.06759820
           98.380500000      0.39177800
           21.299600000      0.66666100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           23.372700000     -0.11024600      0.12101400
            5.199530000      0.18411900      0.46281000
            1.315080000      0.89639900      0.60690700
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.611349000     -0.36110100      0.02426330
            0.141841000      1.21505000      0.98667300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.046401100      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.17500000      1.00000000
   })
 ]
%
% BASIS SET: (9s,6p) -> [4s,3p]
 aluminum: "3-21G*": [
  (type: [am = s]
   {exp coef:0} = {
          775.737000000      0.06683470
          116.952000000      0.38906100
           25.332600000      0.66946800
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           29.479600000     -0.10790200      0.11757400
            6.633140000      0.14624500      0.46117400
            1.726750000      0.92373000      0.60553500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.946160000     -0.32032700      0.05193830
            0.202506000      1.18412000      0.97266000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.063908800      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.32500000      1.00000000
   })
 ]
%
% BASIS SET: (9s,6p) -> [4s,3p]
 silicon: "3-21G*": [
  (type: [am = s]
   {exp coef:0} = {
          910.655000000      0.06608230
          137.336000000      0.38622900
           29.760100000      0.67238000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           36.671600000     -0.10451100      0.11335500
            8.317290000      0.10741000      0.45757800
            2.216450000      0.95144600      0.60742700
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.079130000     -0.37610800      0.06710300
            0.302422000      1.25165000      0.95688300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.093339200      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.45000000      1.00000000
   })
 ]
%
% BASIS SET: (9s,6p) -> [4s,3p]
 phosphorus: "3-21G*": [
  (type: [am = s]
   {exp coef:0} = {
         1054.900000000      0.06554100
          159.195000000      0.38403600
           34.530400000      0.67454100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           44.286600000     -0.10213000      0.11085100
           10.101900000      0.08159200      0.45649500
            2.739970000      0.96978800      0.60693600
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.218650000     -0.37149500      0.09158200
            0.395546000      1.27099000      0.93492400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.122811000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.55000000      1.00000000
   })
 ]
%
% BASIS SET: (9s,6p) -> [4s,3p]
 sulfur: "3-21G*": [
  (type: [am = s]
   {exp coef:0} = {
         1210.620000000      0.06500700
          182.747000000      0.38204000
           39.667300000      0.67654500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           52.223600000     -0.10031000      0.10964600
           11.962900000      0.06508800      0.45764900
            3.289110000      0.98145500      0.60426100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.223840000     -0.28608900      0.16477700
            0.457303000      1.22806000      0.87085500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.142269000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.65000000      1.00000000
   })
 ]
%
% BASIS SET: (9s,6p) -> [4s,3p]
 chlorine: "3-21G*": [
  (type: [am = s]
   {exp coef:0} = {
         1376.400000000      0.06458270
          207.857000000      0.38036300
           45.155400000      0.67819000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           60.801400000     -0.09876390      0.10859800
           13.976500000      0.05113380      0.45868200
            3.887100000      0.99133700      0.60196200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.352990000     -0.22240100      0.21921600
            0.526955000      1.18252000      0.82232100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.166714000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.75000000      1.00000000
   })
 ]
%
% BASIS SET: (9s,6p) -> [4s,3p]
 argon: "3-21G*": [
  (type: [am = s]
   {exp coef:0} = {
         1553.710000000      0.06417070
          234.678000000      0.37879700
           51.012100000      0.67975200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           70.045300000     -0.09746610      0.10761900
           16.147300000      0.03905690      0.45957600
            4.534920000      0.99991600      0.60004100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.542090000     -0.17686600      0.25568700
            0.607267000      1.14690000      0.78984200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.195373000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.85000000      1.00000000
   })
 ]
)
mpqc-2.3.1/lib/basis/4-31g.kv0000644001335200001440000002042110043114674014775 0ustar  cljanssusers%BASIS "4-31G" CARTESIAN
basis:(
%Elements                             References
%--------                             ----------
%H, C - F: R. Ditchfield, W.J. Hehre and J.A. Pople, J. Chem. Phys. 54, 724
%          (1971).
%He, Ne:   Gaussian 90
%Li, Be:   These are actually 5-21G basis sets.
%Na - Ar:  M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro and W.J. Hehre,
%          J. Am. Chem. Soc. 104, 2797 (1983).
%
%
% BASIS SET: (4s) -> [2s]
 hydrogen: "4-31G": [
  (type: [am = s]
   {exp coef:0} = {
           18.731137000      0.03349460
            2.825394400      0.23472690
            0.640121700      0.81375730
   })
  (type: [am = s]
   {exp coef:0} = {
            0.161277800      1.00000000
   })
 ]
%
% BASIS SET: (4s) -> [2s]
 helium: "4-31G": [
  (type: [am = s]
   {exp coef:0} = {
           38.421634000      0.02376600
            5.778030000      0.15467900
            1.241774000      0.46963000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.297964000      1.00000000
   })
 ]
%
% BASIS SET: (8s,3p) -> [3s,2p]
 lithium: "4-31G": [
  (type: [am = s]
   {exp coef:0} = {
          275.394440000      0.00612185
           41.435175000      0.04511296
            9.366993800      0.19269415
            2.537725300      0.46854421
            0.746636500      0.44060752
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.734564300     -0.25253680      0.14359173
            0.087198000      1.09734080      0.94780305
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.040438700      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (8s,3p) -> [3s,2p]
 beryllium: "4-31G": [
  (type: [am = s]
   {exp coef:0} = {
          554.010000000      0.00540997
           83.263100000      0.04025150
           18.863500000      0.17685800
            5.177820000      0.45255900
            1.556020000      0.47029300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.441752491     -0.47742900      0.20114200
            0.301861060      1.24745000      0.88448300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.100961387      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (8s,4p) -> [3s,2p]
 boron: "4-31G": [
  (type: [am = s]
   {exp coef:0} = {
          330.752850000      0.01799420
           49.843865000      0.12469370
           11.117054000      0.43433540
            2.922724300      0.56097940
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            5.681264600     -0.13038710      0.06374290
            1.454404600     -0.25143440      0.27613310
            0.428378600      1.20512920      0.77738660
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.144219200      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (8S,4P) -> [3S,2P]
 carbon: "4-31G": [
  (type: [am = s]
   {exp coef:0} = {
          486.966930000      0.01772580
           73.371094000      0.12347870
           16.413458000      0.43387540
            4.344983600      0.56150420
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            8.673525300     -0.12138370      0.06354540
            2.096619300     -0.22733850      0.29826780
            0.604651300      1.18517390      0.76210320
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.183557800      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (8S,4P) -> [3S,2P]
 nitrogen: "4-31G": [
  (type: [am = s]
   {exp coef:0} = {
          671.279500000      0.01759825
          101.201700000      0.12284624
           22.699970000      0.43378214
            6.040609000      0.56141822
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           12.393599700     -0.11748930      0.06402034
            2.922382800     -0.21399402      0.31120256
            0.832528080      1.17450211      0.75274824
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.225964000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (8S,4P) -> [3S,2P]
 oxygen: "4-31G": [
  (type: [am = s]
   {exp coef:0} = {
          883.272860000      0.01755060
          133.129280000      0.12282920
           29.906408000      0.43488360
            7.978677200      0.56001080
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           16.194447000     -0.11340100      0.06854530
            3.780086000     -0.17728650      0.33122540
            1.070983600      1.15040790      0.73460790
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.283879800      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (8S,4P) -> [3S,2P]
 fluorine: "4-31G": [
  (type: [am = s]
   {exp coef:0} = {
         1126.163000000      0.01747580
          169.743200000      0.12252300
           38.181510000      0.43499900
           10.212040000      0.55981200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           21.495370000     -0.11105700      0.06988800
            4.989778000     -0.16832200      0.33938800
            1.403574000      1.14362600      0.72795900
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.373031800      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (8S,4P) -> [3S,2P]
 neon: "4-31G": [
  (type: [am = s]
   {exp coef:0} = {
         1397.932100000      0.01742381
          210.769780000      0.12227275
           47.467257000      0.43501423
           12.722626000      0.55971464
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           27.213033000     -0.10960944      0.07044031
            6.294134400     -0.16412489      0.34399305
            1.760051300      1.14015159      0.72451496
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.461867000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,8p) -> [4s,3p]
 phosphorus: "4-31G": [
  (type: [am = s]
   {exp coef:0} = {
         3018.671800000      0.01852131
          455.127121000      0.12990486
          102.314730000      0.45510029
           27.617847300      0.53313186
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          114.429401000     -0.02475030      0.02741400
           26.582295900     -0.13509246      0.16907914
            7.871888900      0.22773608      0.46910209
            2.487857250      0.87559312      0.51815306
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           50.750619000     -0.04511922      0.00377907
            1.672862420     -0.85047299     -0.04634384
            0.621097412      1.59628585      1.03394429
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.167016007      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,8p) -> [4s,3p]
 sulfur: "4-31G": [
  (type: [am = s]
   {exp coef:0} = {
         3442.124400000      0.01849210
          518.913100000      0.12982200
          116.690900000      0.45504180
           31.571647000      0.53300840
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          127.440580000     -0.02726460      0.02915200
           29.747667000     -0.14248340      0.17795970
            8.834664200      0.25970430      0.48362370
            2.817389800      0.85254730      0.49425530
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            3.729185400     -0.27753150     -0.03375090
            1.406770200     -0.45764350      0.14571100
            0.548110000      1.43168430      0.89828870
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.170380900      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,8p) -> [4s,3p]
 chlorine: "4-31G": [
  (type: [am = s]
   {exp coef:0} = {
         3910.302600000      0.01837940
          589.551800000      0.12914010
          132.593920000      0.45404480
           35.903542000      0.53443940
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          147.765350000     -0.02674330      0.02886450
           34.506075000     -0.14469110      0.17796470
           10.286471000      0.25170350      0.48699980
            3.311147300      0.85982030      0.48901840
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            4.280284910     -0.27039630     -0.03670280
            1.641016670     -0.34162970      0.19184920
            0.614478503      1.35002450      0.86433760
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.195659411      1.00000000      1.00000000
   })
 ]
)
mpqc-2.3.1/lib/basis/6-311PPgL2d_2pR.kv0000644001335200001440000007414210043114674016416 0ustar  cljanssusers%BASIS "6-311++G(2d,2p)" CARTESIAN
basis:(
%Elements                             References
%--------                             ----------
%H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople,
%            J. Chem. Phys. 72, 650 (1980)
%Na - Ar:    A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980).
%K  - Ca:    J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom,
%            J. Chem. Phys. 107, 5016 (1997).
%Ga - Kr:    L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis,
%            R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995).
%I      :    M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys.
%            103, 1878 (1995)
%Elements                             References
%--------                             ----------
%H-Ne: M.J. Frisch, J.A. Pople and J.S. Binkley, J. Chem. Phys. 80, 3265 (1984)
%Elements                             Reference
%--------                             ----------
%H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. Comp. Chem. 4, 294
%          (1983).
%
%
% BASIS SET: (5s) -> [3s]
 hydrogen: "6-311++G(2d,2p)": [
  (type: [am = s]
   {exp coef:0} = {
           33.865000000      0.02549380
            5.094790000      0.19037300
            1.158790000      0.85216100
   })
  (type: [am = s]
   {exp coef:0} = {
            0.325840000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.102741000      1.00000000
   })
% AUGMENTING FUNCTIONS: (2p)
  (type: [am = p]
   {exp coef:0} = {
           1.50000000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
           0.37500000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse s)
  (type: [am = s]
   {exp coef:0} = {
           0.03600000      1.00000000
   })
 ]
%
% BASIS SET: (5s) -> [3s]
 helium: "6-311++G(2d,2p)": [
  (type: [am = s]
   {exp coef:0} = {
           98.124300000      0.02874520
           14.768900000      0.20806100
            3.318830000      0.83763500
   })
  (type: [am = s]
   {exp coef:0} = {
            0.874047000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.244564000      1.00000000
   })
% AUGMENTING FUNCTIONS: (2p)
  (type: [am = p]
   {exp coef:0} = {
           1.50000000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
           0.37500000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 lithium: "6-311++G(2d,2p)": [
  (type: [am = s]
   {exp coef:0} = {
          900.460000000      0.00228704
          134.433000000      0.01763500
           30.436500000      0.08734340
            8.626390000      0.28097700
            2.483320000      0.65874100
            0.303179000      0.11871200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            4.868900000      0.09332930      0.03276610
            0.856924000      0.94304500      0.15979200
            0.243227000     -0.00279827      0.88566700
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.063507000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.024368300      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (2d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.40000000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.10000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.00740000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 beryllium: "6-311++G(2d,2p)": [
  (type: [am = s]
   {exp coef:0} = {
         1682.800000000      0.00228574
          251.715000000      0.01759380
           57.411600000      0.08633150
           16.517100000      0.28183500
            4.853640000      0.64059400
            0.626863000      0.14446700
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            8.309380000      0.10862100      0.03613440
            1.740750000      0.92730100      0.21695800
            0.485816000     -0.00297169      0.84183900
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.163613000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.056728500      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (2d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.51000000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.12750000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.02070000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 boron: "6-311++G(2d,2p)": [
  (type: [am = s]
   {exp coef:0} = {
         2858.890000000      0.00215375
          428.140000000      0.01658230
           97.528200000      0.08218700
           27.969300000      0.27661800
            8.215770000      0.62931600
            1.112780000      0.17377000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           13.241500000      0.11744300      0.04181000
            3.001660000      0.91800200      0.23657500
            0.912856000     -0.00265105      0.81621400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.315454000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.098856300      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (2d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.80200000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.20050000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.03150000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 carbon: "6-311++G(2d,2p)": [
  (type: [am = s]
   {exp coef:0} = {
         4563.240000000      0.00196665
          682.024000000      0.01523060
          154.973000000      0.07612690
           44.455300000      0.26080100
           13.029000000      0.61646200
            1.827730000      0.22100600
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           20.964200000      0.11466000      0.04024870
            4.803310000      0.91999900      0.23759400
            1.459330000     -0.00303068      0.81585400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.483456000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.145585000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (2d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           1.25200000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.31300000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.04380000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 nitrogen: "6-311++G(2d,2p)": [
  (type: [am = s]
   {exp coef:0} = {
         6293.480000000      0.00196979
          949.044000000      0.01496130
          218.776000000      0.07350060
           63.691600000      0.24893700
           18.828200000      0.60246000
            2.720230000      0.25620200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           30.633100000      0.11190600      0.03831190
            7.026140000      0.92166600      0.23740300
            2.112050000     -0.00256919      0.81759200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.684009000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.200878000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (2d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           1.82600000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.45650000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.06390000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 oxygen: "6-311++G(2d,2p)": [
  (type: [am = s]
   {exp coef:0} = {
         8588.500000000      0.00189515
         1297.230000000      0.01438590
          299.296000000      0.07073200
           87.377100000      0.24000100
           25.678900000      0.59479700
            3.740040000      0.28080200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           42.117500000      0.11388900      0.03651140
            9.628370000      0.92081100      0.23715300
            2.853320000     -0.00327447      0.81970200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.905661000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.255611000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (2d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           2.58400000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.64600000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.08450000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 fluorine: "6-311++G(2d,2p)": [
  (type: [am = s]
   {exp coef:0} = {
        11427.100000000      0.00180093
         1722.350000000      0.01374190
          395.746000000      0.06813340
          115.139000000      0.23332500
           33.602600000      0.58908600
            4.919010000      0.29950500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           55.444100000      0.11453600      0.03546090
           12.632300000      0.92051200      0.23745100
            3.717560000     -0.00337804      0.82045800
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.165450000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.321892000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (2d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           2.39600000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.87500000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.10760000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 neon: "6-311++G(2d,2p)": [
  (type: [am = s]
   {exp coef:0} = {
        13995.700000000      0.00183276
         2117.100000000      0.01388270
          490.425000000      0.06806870
          143.833000000      0.23132800
           41.926500000      0.58589000
            6.156840000      0.30588300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           69.121100000      0.11914900      0.03565740
           15.835000000      0.91737500      0.23947700
            4.673260000     -0.00405839      0.81846100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.457560000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.397057000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (2d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           4.60800000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           1.15200000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.13000000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p) -> [6s,5p]
 sodium: "6-311++G(2d,2p)": [
  (type: [am = s]
   {exp coef:0} = {
        36166.400000000      0.00103200
         5372.580000000      0.00807100
         1213.210000000      0.04212900
          339.623000000      0.16978900
          109.553000000      0.51462100
           38.777300000      0.37981700
   })
  (type: [am = s]
   {exp coef:0} = {
           38.777300000      0.37476200
           14.575900000      0.57576900
            5.269930000      0.11293300
   })
  (type: [am = s]
   {exp coef:0} = {
            1.827770000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.619948000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.057240000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.024048000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          144.645000000      0.01148500
           33.907400000      0.08238300
           10.628500000      0.31965800
            3.823890000      0.70129500
   })
  (type: [am = p]
   {exp coef:0} = {
            1.444290000      0.63850600
            0.552621000      0.42536500
   })
  (type: [am = p]
   {exp coef:0} = {
            0.188720000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.046501000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.016285000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.35000000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.08750000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.00760000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p) -> [6s,5p]
 magnesium: "6-311++G(2d,2p)": [
  (type: [am = s]
   {exp coef:0} = {
        43866.500000000      0.00091800
         6605.370000000      0.00704700
         1513.260000000      0.03594100
          432.317000000      0.14146100
          142.149000000      0.42676400
           51.398300000      0.49797500
   })
  (type: [am = s]
   {exp coef:0} = {
           51.398300000      0.25135500
           19.919600000      0.61867100
            8.024740000      0.18841700
   })
  (type: [am = s]
   {exp coef:0} = {
            2.508170000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.871531000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.108188000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.040130000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          193.854000000      0.01018800
           45.442000000      0.07536000
           14.186400000      0.30741900
            5.057510000      0.71757500
   })
  (type: [am = p]
   {exp coef:0} = {
            1.888610000      0.66733900
            0.722652000      0.39464900
   })
  (type: [am = p]
   {exp coef:0} = {
            0.236417000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.093358000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.034809000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.35000000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.08750000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.01460000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p) -> [6s,5p]
 aluminum: "6-311++G(2d,2p)": [
  (type: [am = s]
   {exp coef:0} = {
        54866.489000000      0.00083900
         8211.766500000      0.00652700
         1866.176100000      0.03366600
          531.129340000      0.13290200
          175.117970000      0.40126600
           64.005500000      0.53133800
   })
  (type: [am = s]
   {exp coef:0} = {
           64.005500000      0.20230500
           25.292507000      0.62479000
           10.534910000      0.22743900
   })
  (type: [am = s]
   {exp coef:0} = {
            3.206711000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.152555000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.176678000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.065237000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          259.283620000      0.00944800
           61.076870000      0.07097400
           19.303237000      0.29563600
            7.010882000      0.72821900
   })
  (type: [am = p]
   {exp coef:0} = {
            2.673865000      0.64446700
            1.036596000      0.41741300
   })
  (type: [am = p]
   {exp coef:0} = {
            0.316819000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.114257000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.041397000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.65000000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.16250000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.03180000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p) -> [6s,5p]
 silicon: "6-311++G(2d,2p)": [
  (type: [am = s]
   {exp coef:0} = {
        69379.230000000      0.00075700
        10354.940000000      0.00593200
         2333.879600000      0.03108800
          657.142950000      0.12496700
          214.301130000      0.38689700
           77.629168000      0.55488800
   })
  (type: [am = s]
   {exp coef:0} = {
           77.629168000      0.17788100
           30.630807000      0.62776500
           12.801295000      0.24762300
   })
  (type: [am = s]
   {exp coef:0} = {
            3.926866000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.452343000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.256234000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.094279000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          335.483190000      0.00886600
           78.900366000      0.06829900
           24.988150000      0.29095800
            9.219711000      0.73211700
   })
  (type: [am = p]
   {exp coef:0} = {
            3.621140000      0.61987900
            1.451310000      0.43914800
   })
  (type: [am = p]
   {exp coef:0} = {
            0.504977000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.186317000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.065432000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.90000000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.22500000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.03310000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p) -> [6s,5p]
 phosphorus: "6-311++G(2d,2p)": [
  (type: [am = s]
   {exp coef:0} = {
        77492.400000000      0.00078100
        11605.800000000      0.00606800
         2645.960000000      0.03116000
          754.976000000      0.12343100
          248.755000000      0.37820900
           91.156500000      0.56326200
   })
  (type: [am = s]
   {exp coef:0} = {
           91.156500000      0.16025500
           36.225700000      0.62764700
           15.211300000      0.26384900
   })
  (type: [am = s]
   {exp coef:0} = {
            4.794170000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.807930000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.356816000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.114783000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          384.843000000      0.00920600
           90.552100000      0.06987400
           29.133900000      0.29247000
           10.886200000      0.72810300
   })
  (type: [am = p]
   {exp coef:0} = {
            4.352590000      0.62834900
            1.777060000      0.42804400
   })
  (type: [am = p]
   {exp coef:0} = {
            0.697005000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.253532000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.068493000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           1.10000000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.27500000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.03480000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p) -> [6s,5p]
 sulfur: "6-311++G(2d,2p)": [
  (type: [am = s]
   {exp coef:0} = {
        93413.400000000      0.00074300
        13961.700000000      0.00579300
         3169.910000000      0.02995400
          902.456000000      0.11902800
          297.158000000      0.36843200
          108.702000000      0.57729900
   })
  (type: [am = s]
   {exp coef:0} = {
          108.702000000      0.14318600
           43.155300000      0.62446500
           18.107900000      0.28336600
   })
  (type: [am = s]
   {exp coef:0} = {
            5.560090000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            2.131830000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.420403000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.136045000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          495.040000000      0.00830900
          117.221000000      0.06402400
           37.774900000      0.27761400
           14.058400000      0.74507600
   })
  (type: [am = p]
   {exp coef:0} = {
            5.565740000      0.61371200
            2.262970000      0.44381800
   })
  (type: [am = p]
   {exp coef:0} = {
            0.807994000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.277460000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.077141000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           1.30000000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.32500000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.04050000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p) -> [6s,5p]
 chlorine: "6-311++G(2d,2p)": [
  (type: [am = s]
   {exp coef:0} = {
       105819.000000000      0.00073800
        15872.000000000      0.00571800
         3619.650000000      0.02949500
         1030.800000000      0.11728600
          339.908000000      0.36294900
          124.538000000      0.58414900
   })
  (type: [am = s]
   {exp coef:0} = {
          124.538000000      0.13417700
           49.513500000      0.62425000
           20.805600000      0.29175600
   })
  (type: [am = s]
   {exp coef:0} = {
            6.583460000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            2.564680000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.559763000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.183273000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          589.776000000      0.00239100
          139.849000000      0.01850400
           45.141300000      0.08137700
           16.873300000      0.22155200
            6.741100000      0.77256900
   })
  (type: [am = p]
   {exp coef:0} = {
            6.741100000     -1.57224400
            2.771520000      0.99238900
   })
  (type: [am = p]
   {exp coef:0} = {
            1.023870000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.381368000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.109437000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           1.50000000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.37500000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.04830000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p) -> [6s,5p]
 argon: "6-311++G(2d,2p)": [
  (type: [am = s]
   {exp coef:0} = {
       118022.380000000      0.00074700
        17683.541000000      0.00579000
         4027.765700000      0.02991900
         1145.397700000      0.11920600
          377.163750000      0.36902800
          138.159690000      0.57645900
   })
  (type: [am = s]
   {exp coef:0} = {
          138.159690000      0.14392700
           54.989117000      0.62293800
           23.170667000      0.28396400
   })
  (type: [am = s]
   {exp coef:0} = {
            7.377860000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            2.923688000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.650405000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.232825000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          663.062010000      0.00308200
          157.092810000      0.02416500
           50.231100000      0.10822300
           18.635345000      0.29419200
            7.446537000      0.68786200
   })
  (type: [am = p]
   {exp coef:0} = {
            7.446537000     -0.12144820
            3.095698000      0.16323700
   })
  (type: [am = p]
   {exp coef:0} = {
            1.106463000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.415601000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.145449000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           1.70000000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.42500000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.06000000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (14s,11p,3d) -> [8s,7p,1d]
 potassium: "6-311++G(2d,2p)": [
  (type: [am = s]
   {exp coef:0} = {
       182594.000000000      0.00022775
        27369.000000000      0.00176640
         6229.170000000      0.00919497
         1764.580000000      0.03745510
          577.051000000      0.12204500
          210.249000000      0.29899000
   })
  (type: [am = s]
   {exp coef:0} = {
           82.617800000      0.40514700
           33.233200000      0.29253200
   })
  (type: [am = s]
   {exp coef:0} = {
            8.106490000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            3.334030000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.845544000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.328216000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.036403500      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.017646300      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          891.054000000      0.00218429
          211.016000000      0.01758910
           67.671400000      0.08177750
   })
  (type: [am = p]
   {exp coef:0} = {
           25.271500000      0.24565600
           10.139000000      0.43398400
            4.201860000      0.36237700
   })
  (type: [am = p]
   {exp coef:0} = {
            1.625070000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.643770000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.246130000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.045440000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.016160000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           13.370000000      0.03160160
            3.421000000      0.15687900
            1.063000000      0.39058200
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.45800000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.11450000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.00470000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (14s,11p,3d) -> [8s,7p,1d]
 calcium: "6-311++G(2d,2p)": [
  (type: [am = s]
   {exp coef:0} = {
       202699.000000000      0.00022296
        30382.500000000      0.00172932
         6915.080000000      0.00900226
         1959.020000000      0.03666990
          640.936000000      0.11941000
          233.977000000      0.29182500
   })
  (type: [am = s]
   {exp coef:0} = {
           92.289200000      0.40441500
           37.254500000      0.29631300
   })
  (type: [am = s]
   {exp coef:0} = {
            9.131980000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            3.817790000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.049350000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.428660000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.062822600      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.026016200      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
         1019.760000000      0.00205986
          241.596000000      0.01665010
           77.637000000      0.07776460
   })
  (type: [am = p]
   {exp coef:0} = {
           29.115400000      0.24180600
           11.762600000      0.43257800
            4.922890000      0.36732500
   })
  (type: [am = p]
   {exp coef:0} = {
            1.906450000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.736900000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.276420000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.060270000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.017910000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           15.080000000      0.03689470
            3.926000000      0.17782000
            1.233000000      0.42551300
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.52000000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.13000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.00710000      1.00000000      1.00000000
   })
 ]
)
mpqc-2.3.1/lib/basis/6-311PPgL3df_3pdR.kv0000644001335200001440000007205410043114674016732 0ustar  cljanssusers%BASIS "6-311++G(3df,3pd)" CARTESIAN
basis:(
%Elements                             References
%--------                             ----------
%H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople,
%            J. Chem. Phys. 72, 650 (1980)
%Na - Ar:    A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980).
%K  - Ca:    J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom,
%            J. Chem. Phys. 107, 5016 (1997).
%Ga - Kr:    L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis,
%            R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995).
%I      :    M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys.
%            103, 1878 (1995)
%Elements                             References
%--------                             ----------
%H-Ne: M.J. Frisch, J.A. Pople and J.S. Binkley, J. Chem. Phys. 80, 3265 (1984)
%Elements                             Reference
%--------                             ----------
%H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. Comp. Chem. 4, 294
%          (1983).
%
%
% BASIS SET: (5s) -> [3s]
 hydrogen: "6-311++G(3df,3pd)": [
  (type: [am = s]
   {exp coef:0} = {
           33.865000000      0.02549380
            5.094790000      0.19037300
            1.158790000      0.85216100
   })
  (type: [am = s]
   {exp coef:0} = {
            0.325840000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.102741000      1.00000000
   })
% AUGMENTING FUNCTIONS: (3p,1d)
  (type: [am = p]
   {exp coef:0} = {
           3.00000000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
           0.75000000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
           0.18750000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse s)
  (type: [am = s]
   {exp coef:0} = {
           0.03600000      1.00000000
   })
 ]
%
% BASIS SET: (5s) -> [3s]
 helium: "6-311++G(3df,3pd)": [
  (type: [am = s]
   {exp coef:0} = {
           98.124300000      0.02874520
           14.768900000      0.20806100
            3.318830000      0.83763500
   })
  (type: [am = s]
   {exp coef:0} = {
            0.874047000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.244564000      1.00000000
   })
% AUGMENTING FUNCTIONS: (3p,1d)
  (type: [am = p]
   {exp coef:0} = {
           3.00000000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
           0.75000000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
           0.18750000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           2.00000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 lithium: "6-311++G(3df,3pd)": [
  (type: [am = s]
   {exp coef:0} = {
          900.460000000      0.00228704
          134.433000000      0.01763500
           30.436500000      0.08734340
            8.626390000      0.28097700
            2.483320000      0.65874100
            0.303179000      0.11871200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            4.868900000      0.09332930      0.03276610
            0.856924000      0.94304500      0.15979200
            0.243227000     -0.00279827      0.88566700
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.063507000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.024368300      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (3d,1f)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.20000000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.05000000      1.00000000
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           0.15000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.00740000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 beryllium: "6-311++G(3df,3pd)": [
  (type: [am = s]
   {exp coef:0} = {
         1682.800000000      0.00228574
          251.715000000      0.01759380
           57.411600000      0.08633150
           16.517100000      0.28183500
            4.853640000      0.64059400
            0.626863000      0.14446700
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            8.309380000      0.10862100      0.03613440
            1.740750000      0.92730100      0.21695800
            0.485816000     -0.00297169      0.84183900
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.163613000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.056728500      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (3d,1f)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           1.02000000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.25500000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.06375000      1.00000000
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           0.26000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.02070000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 boron: "6-311++G(3df,3pd)": [
  (type: [am = s]
   {exp coef:0} = {
         2858.890000000      0.00215375
          428.140000000      0.01658230
           97.528200000      0.08218700
           27.969300000      0.27661800
            8.215770000      0.62931600
            1.112780000      0.17377000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           13.241500000      0.11744300      0.04181000
            3.001660000      0.91800200      0.23657500
            0.912856000     -0.00265105      0.81621400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.315454000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.098856300      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (3d,1f)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           1.60400000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.40100000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.10025000      1.00000000
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           0.50000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.03150000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 carbon: "6-311++G(3df,3pd)": [
  (type: [am = s]
   {exp coef:0} = {
         4563.240000000      0.00196665
          682.024000000      0.01523060
          154.973000000      0.07612690
           44.455300000      0.26080100
           13.029000000      0.61646200
            1.827730000      0.22100600
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           20.964200000      0.11466000      0.04024870
            4.803310000      0.91999900      0.23759400
            1.459330000     -0.00303068      0.81585400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.483456000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.145585000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (3d,1f)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           2.50400000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.62600000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.15650000      1.00000000
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.04380000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 nitrogen: "6-311++G(3df,3pd)": [
  (type: [am = s]
   {exp coef:0} = {
         6293.480000000      0.00196979
          949.044000000      0.01496130
          218.776000000      0.07350060
           63.691600000      0.24893700
           18.828200000      0.60246000
            2.720230000      0.25620200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           30.633100000      0.11190600      0.03831190
            7.026140000      0.92166600      0.23740300
            2.112050000     -0.00256919      0.81759200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.684009000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.200878000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (3d,1f)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           3.65200000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.91300000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.22825000      1.00000000
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.06390000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 oxygen: "6-311++G(3df,3pd)": [
  (type: [am = s]
   {exp coef:0} = {
         8588.500000000      0.00189515
         1297.230000000      0.01438590
          299.296000000      0.07073200
           87.377100000      0.24000100
           25.678900000      0.59479700
            3.740040000      0.28080200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           42.117500000      0.11388900      0.03651140
            9.628370000      0.92081100      0.23715300
            2.853320000     -0.00327447      0.81970200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.905661000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.255611000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (3d,1f)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           5.16000000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           1.29200000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.32250000      1.00000000
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           1.40000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.08450000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 fluorine: "6-311++G(3df,3pd)": [
  (type: [am = s]
   {exp coef:0} = {
        11427.100000000      0.00180093
         1722.350000000      0.01374190
          395.746000000      0.06813340
          115.139000000      0.23332500
           33.602600000      0.58908600
            4.919010000      0.29950500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           55.444100000      0.11453600      0.03546090
           12.632300000      0.92051200      0.23745100
            3.717560000     -0.00337804      0.82045800
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.165450000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.321892000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (3d,1f)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           7.00000000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           1.75000000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.43750000      1.00000000
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           1.85000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.10760000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 neon: "6-311++G(3df,3pd)": [
  (type: [am = s]
   {exp coef:0} = {
        13995.700000000      0.00183276
         2117.100000000      0.01388270
          490.425000000      0.06806870
          143.833000000      0.23132800
           41.926500000      0.58589000
            6.156840000      0.30588300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           69.121100000      0.11914900      0.03565740
           15.835000000      0.91737500      0.23947700
            4.673260000     -0.00405839      0.81846100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.457560000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.397057000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (3d,1f)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           9.21600000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           2.30400000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.57600000      1.00000000
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           2.50000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.13000000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p) -> [6s,5p]
 sodium: "6-311++G(3df,3pd)": [
  (type: [am = s]
   {exp coef:0} = {
        36166.400000000      0.00103200
         5372.580000000      0.00807100
         1213.210000000      0.04212900
          339.623000000      0.16978900
          109.553000000      0.51462100
           38.777300000      0.37981700
   })
  (type: [am = s]
   {exp coef:0} = {
           38.777300000      0.37476200
           14.575900000      0.57576900
            5.269930000      0.11293300
   })
  (type: [am = s]
   {exp coef:0} = {
            1.827770000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.619948000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.057240000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.024048000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          144.645000000      0.01148500
           33.907400000      0.08238300
           10.628500000      0.31965800
            3.823890000      0.70129500
   })
  (type: [am = p]
   {exp coef:0} = {
            1.444290000      0.63850600
            0.552621000      0.42536500
   })
  (type: [am = p]
   {exp coef:0} = {
            0.188720000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.046501000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.016285000      1.00000000
   })
% AUGMENTING FUNCTIONS: (3d,1f)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.70000000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.17500000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.04375000      1.00000000
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           0.15000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.00760000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p) -> [6s,5p]
 magnesium: "6-311++G(3df,3pd)": [
  (type: [am = s]
   {exp coef:0} = {
        43866.500000000      0.00091800
         6605.370000000      0.00704700
         1513.260000000      0.03594100
          432.317000000      0.14146100
          142.149000000      0.42676400
           51.398300000      0.49797500
   })
  (type: [am = s]
   {exp coef:0} = {
           51.398300000      0.25135500
           19.919600000      0.61867100
            8.024740000      0.18841700
   })
  (type: [am = s]
   {exp coef:0} = {
            2.508170000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.871531000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.108188000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.040130000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          193.854000000      0.01018800
           45.442000000      0.07536000
           14.186400000      0.30741900
            5.057510000      0.71757500
   })
  (type: [am = p]
   {exp coef:0} = {
            1.888610000      0.66733900
            0.722652000      0.39464900
   })
  (type: [am = p]
   {exp coef:0} = {
            0.236417000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.093358000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.034809000      1.00000000
   })
% AUGMENTING FUNCTIONS: (3d,1f)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.70000000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.17500000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.04375000      1.00000000
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           0.20000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.01460000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p) -> [6s,5p]
 aluminum: "6-311++G(3df,3pd)": [
  (type: [am = s]
   {exp coef:0} = {
        54866.489000000      0.00083900
         8211.766500000      0.00652700
         1866.176100000      0.03366600
          531.129340000      0.13290200
          175.117970000      0.40126600
           64.005500000      0.53133800
   })
  (type: [am = s]
   {exp coef:0} = {
           64.005500000      0.20230500
           25.292507000      0.62479000
           10.534910000      0.22743900
   })
  (type: [am = s]
   {exp coef:0} = {
            3.206711000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.152555000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.176678000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.065237000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          259.283620000      0.00944800
           61.076870000      0.07097400
           19.303237000      0.29563600
            7.010882000      0.72821900
   })
  (type: [am = p]
   {exp coef:0} = {
            2.673865000      0.64446700
            1.036596000      0.41741300
   })
  (type: [am = p]
   {exp coef:0} = {
            0.316819000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.114257000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.041397000      1.00000000
   })
% AUGMENTING FUNCTIONS: (3d,1f)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           1.30000000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.32500000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.08125000      1.00000000
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           0.25000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.03180000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p) -> [6s,5p]
 silicon: "6-311++G(3df,3pd)": [
  (type: [am = s]
   {exp coef:0} = {
        69379.230000000      0.00075700
        10354.940000000      0.00593200
         2333.879600000      0.03108800
          657.142950000      0.12496700
          214.301130000      0.38689700
           77.629168000      0.55488800
   })
  (type: [am = s]
   {exp coef:0} = {
           77.629168000      0.17788100
           30.630807000      0.62776500
           12.801295000      0.24762300
   })
  (type: [am = s]
   {exp coef:0} = {
            3.926866000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.452343000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.256234000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.094279000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          335.483190000      0.00886600
           78.900366000      0.06829900
           24.988150000      0.29095800
            9.219711000      0.73211700
   })
  (type: [am = p]
   {exp coef:0} = {
            3.621140000      0.61987900
            1.451310000      0.43914800
   })
  (type: [am = p]
   {exp coef:0} = {
            0.504977000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.186317000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.065432000      1.00000000
   })
% AUGMENTING FUNCTIONS: (3d,1f)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           1.80000000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.45000000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.11250000      1.00000000
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           0.32000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.03310000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p) -> [6s,5p]
 phosphorus: "6-311++G(3df,3pd)": [
  (type: [am = s]
   {exp coef:0} = {
        77492.400000000      0.00078100
        11605.800000000      0.00606800
         2645.960000000      0.03116000
          754.976000000      0.12343100
          248.755000000      0.37820900
           91.156500000      0.56326200
   })
  (type: [am = s]
   {exp coef:0} = {
           91.156500000      0.16025500
           36.225700000      0.62764700
           15.211300000      0.26384900
   })
  (type: [am = s]
   {exp coef:0} = {
            4.794170000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.807930000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.356816000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.114783000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          384.843000000      0.00920600
           90.552100000      0.06987400
           29.133900000      0.29247000
           10.886200000      0.72810300
   })
  (type: [am = p]
   {exp coef:0} = {
            4.352590000      0.62834900
            1.777060000      0.42804400
   })
  (type: [am = p]
   {exp coef:0} = {
            0.697005000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.253532000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.068493000      1.00000000
   })
% AUGMENTING FUNCTIONS: (3d,1f)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           2.20000000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.55000000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.13750000      1.00000000
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           0.45000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.03480000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p) -> [6s,5p]
 sulfur: "6-311++G(3df,3pd)": [
  (type: [am = s]
   {exp coef:0} = {
        93413.400000000      0.00074300
        13961.700000000      0.00579300
         3169.910000000      0.02995400
          902.456000000      0.11902800
          297.158000000      0.36843200
          108.702000000      0.57729900
   })
  (type: [am = s]
   {exp coef:0} = {
          108.702000000      0.14318600
           43.155300000      0.62446500
           18.107900000      0.28336600
   })
  (type: [am = s]
   {exp coef:0} = {
            5.560090000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            2.131830000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.420403000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.136045000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          495.040000000      0.00830900
          117.221000000      0.06402400
           37.774900000      0.27761400
           14.058400000      0.74507600
   })
  (type: [am = p]
   {exp coef:0} = {
            5.565740000      0.61371200
            2.262970000      0.44381800
   })
  (type: [am = p]
   {exp coef:0} = {
            0.807994000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.277460000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.077141000      1.00000000
   })
% AUGMENTING FUNCTIONS: (3d,1f)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           2.60000000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.65000000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.16250000      1.00000000
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           0.55000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.04050000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p) -> [6s,5p]
 chlorine: "6-311++G(3df,3pd)": [
  (type: [am = s]
   {exp coef:0} = {
       105819.000000000      0.00073800
        15872.000000000      0.00571800
         3619.650000000      0.02949500
         1030.800000000      0.11728600
          339.908000000      0.36294900
          124.538000000      0.58414900
   })
  (type: [am = s]
   {exp coef:0} = {
          124.538000000      0.13417700
           49.513500000      0.62425000
           20.805600000      0.29175600
   })
  (type: [am = s]
   {exp coef:0} = {
            6.583460000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            2.564680000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.559763000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.183273000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          589.776000000      0.00239100
          139.849000000      0.01850400
           45.141300000      0.08137700
           16.873300000      0.22155200
            6.741100000      0.77256900
   })
  (type: [am = p]
   {exp coef:0} = {
            6.741100000     -1.57224400
            2.771520000      0.99238900
   })
  (type: [am = p]
   {exp coef:0} = {
            1.023870000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.381368000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.109437000      1.00000000
   })
% AUGMENTING FUNCTIONS: (3d,1f)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           3.00000000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.75000000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.18750000      1.00000000
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           0.70000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.04830000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p) -> [6s,5p]
 argon: "6-311++G(3df,3pd)": [
  (type: [am = s]
   {exp coef:0} = {
       118022.380000000      0.00074700
        17683.541000000      0.00579000
         4027.765700000      0.02991900
         1145.397700000      0.11920600
          377.163750000      0.36902800
          138.159690000      0.57645900
   })
  (type: [am = s]
   {exp coef:0} = {
          138.159690000      0.14392700
           54.989117000      0.62293800
           23.170667000      0.28396400
   })
  (type: [am = s]
   {exp coef:0} = {
            7.377860000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            2.923688000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.650405000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.232825000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          663.062010000      0.00308200
          157.092810000      0.02416500
           50.231100000      0.10822300
           18.635345000      0.29419200
            7.446537000      0.68786200
   })
  (type: [am = p]
   {exp coef:0} = {
            7.446537000     -0.12144820
            3.095698000      0.16323700
   })
  (type: [am = p]
   {exp coef:0} = {
            1.106463000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.415601000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.145449000      1.00000000
   })
% AUGMENTING FUNCTIONS: (3d,1f)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           3.40000000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.85000000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.21250000      1.00000000
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           0.85000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.06000000      1.00000000      1.00000000
   })
 ]
)
mpqc-2.3.1/lib/basis/6-311PPgSS.kv0000644001335200001440000002463710043114674015603 0ustar  cljanssusers%BASIS "6-311++G**" CARTESIAN
basis:(
%Elements                             References
%--------                             ----------
%H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople,
%            J. Chem. Phys. 72, 650 (1980)
%Na - Ar:    A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980).
%K  - Ca:    J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom,
%            J. Chem. Phys. 107, 5016 (1997).
%Ga - Kr:    L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis,
%            R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995).
%I      :    M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys.
%            103, 1878 (1995)
%Elements                             References
%--------                             ----------
%H - Ar:  R. Krishnan, J.S. Binkley, R. Seeger, J.A. Pople, J. Chem. Phys. 72,
%         650 (1980)
%Elements                             Reference
%--------                             ----------
%H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. Comp. Chem. 4, 294
%          (1983).
%
%
% BASIS SET: (5s) -> [3s]
 hydrogen: "6-311++G**": [
  (type: [am = s]
   {exp coef:0} = {
           33.865000000      0.02549380
            5.094790000      0.19037300
            1.158790000      0.85216100
   })
  (type: [am = s]
   {exp coef:0} = {
            0.325840000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.102741000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1p)
  (type: [am = p]
   {exp coef:0} = {
           0.75000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse s)
  (type: [am = s]
   {exp coef:0} = {
           0.03600000      1.00000000
   })
 ]
%
% BASIS SET: (5s) -> [3s]
 helium: "6-311++G**": [
  (type: [am = s]
   {exp coef:0} = {
           98.124300000      0.02874520
           14.768900000      0.20806100
            3.318830000      0.83763500
   })
  (type: [am = s]
   {exp coef:0} = {
            0.874047000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.244564000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1p)
  (type: [am = p]
   {exp coef:0} = {
           0.75000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 lithium: "6-311++G**": [
  (type: [am = s]
   {exp coef:0} = {
          900.460000000      0.00228704
          134.433000000      0.01763500
           30.436500000      0.08734340
            8.626390000      0.28097700
            2.483320000      0.65874100
            0.303179000      0.11871200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            4.868900000      0.09332930      0.03276610
            0.856924000      0.94304500      0.15979200
            0.243227000     -0.00279827      0.88566700
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.063507000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.024368300      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.20000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.00740000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 beryllium: "6-311++G**": [
  (type: [am = s]
   {exp coef:0} = {
         1682.800000000      0.00228574
          251.715000000      0.01759380
           57.411600000      0.08633150
           16.517100000      0.28183500
            4.853640000      0.64059400
            0.626863000      0.14446700
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            8.309380000      0.10862100      0.03613440
            1.740750000      0.92730100      0.21695800
            0.485816000     -0.00297169      0.84183900
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.163613000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.056728500      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.25500000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.02070000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 boron: "6-311++G**": [
  (type: [am = s]
   {exp coef:0} = {
         2858.890000000      0.00215375
          428.140000000      0.01658230
           97.528200000      0.08218700
           27.969300000      0.27661800
            8.215770000      0.62931600
            1.112780000      0.17377000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           13.241500000      0.11744300      0.04181000
            3.001660000      0.91800200      0.23657500
            0.912856000     -0.00265105      0.81621400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.315454000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.098856300      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.40100000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.03150000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 carbon: "6-311++G**": [
  (type: [am = s]
   {exp coef:0} = {
         4563.240000000      0.00196665
          682.024000000      0.01523060
          154.973000000      0.07612690
           44.455300000      0.26080100
           13.029000000      0.61646200
            1.827730000      0.22100600
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           20.964200000      0.11466000      0.04024870
            4.803310000      0.91999900      0.23759400
            1.459330000     -0.00303068      0.81585400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.483456000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.145585000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.62600000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.04380000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 nitrogen: "6-311++G**": [
  (type: [am = s]
   {exp coef:0} = {
         6293.480000000      0.00196979
          949.044000000      0.01496130
          218.776000000      0.07350060
           63.691600000      0.24893700
           18.828200000      0.60246000
            2.720230000      0.25620200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           30.633100000      0.11190600      0.03831190
            7.026140000      0.92166600      0.23740300
            2.112050000     -0.00256919      0.81759200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.684009000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.200878000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.91300000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.06390000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 oxygen: "6-311++G**": [
  (type: [am = s]
   {exp coef:0} = {
         8588.500000000      0.00189515
         1297.230000000      0.01438590
          299.296000000      0.07073200
           87.377100000      0.24000100
           25.678900000      0.59479700
            3.740040000      0.28080200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           42.117500000      0.11388900      0.03651140
            9.628370000      0.92081100      0.23715300
            2.853320000     -0.00327447      0.81970200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.905661000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.255611000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           1.29200000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.08450000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 fluorine: "6-311++G**": [
  (type: [am = s]
   {exp coef:0} = {
        11427.100000000      0.00180093
         1722.350000000      0.01374190
          395.746000000      0.06813340
          115.139000000      0.23332500
           33.602600000      0.58908600
            4.919010000      0.29950500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           55.444100000      0.11453600      0.03546090
           12.632300000      0.92051200      0.23745100
            3.717560000     -0.00337804      0.82045800
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.165450000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.321892000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           1.75000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.10760000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 neon: "6-311++G**": [
  (type: [am = s]
   {exp coef:0} = {
        13995.700000000      0.00183276
         2117.100000000      0.01388270
          490.425000000      0.06806870
          143.833000000      0.23132800
           41.926500000      0.58589000
            6.156840000      0.30588300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           69.121100000      0.11914900      0.03565740
           15.835000000      0.91737500      0.23947700
            4.673260000     -0.00405839      0.81846100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.457560000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.397057000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           2.30400000      1.00000000
   })
 ]
)
mpqc-2.3.1/lib/basis/6-311g.kv0000644001335200001440000010640210043114674015064 0ustar  cljanssusers%BASIS "6-311G" SPHERICAL
basis:(
%Elements                             References
%--------                             ----------
%H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople,
%            J. Chem. Phys. 72, 650 (1980)
%Na - Ar:    A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980).
%K  - Ca:    J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom,
%            J. Chem. Phys. 107, 5016 (1997).
%Ga - Kr:    L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis,
%            R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995).
%I      :    M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys.
%            103, 1878 (1995)
%
%
% BASIS SET: (5s) -> [3s]
 hydrogen: "6-311G": [
  (type: [am = s]
   {exp coef:0} = {
           33.865000000      0.02549380
            5.094790000      0.19037300
            1.158790000      0.85216100
   })
  (type: [am = s]
   {exp coef:0} = {
            0.325840000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.102741000      1.00000000
   })
 ]
%
% BASIS SET: (5s) -> [3s]
 helium: "6-311G": [
  (type: [am = s]
   {exp coef:0} = {
           98.124300000      0.02874520
           14.768900000      0.20806100
            3.318830000      0.83763500
   })
  (type: [am = s]
   {exp coef:0} = {
            0.874047000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.244564000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 lithium: "6-311G": [
  (type: [am = s]
   {exp coef:0} = {
          900.460000000      0.00228704
          134.433000000      0.01763500
           30.436500000      0.08734340
            8.626390000      0.28097700
            2.483320000      0.65874100
            0.303179000      0.11871200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            4.868900000      0.09332930      0.03276610
            0.856924000      0.94304500      0.15979200
            0.243227000     -0.00279827      0.88566700
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.063507000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.024368300      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 beryllium: "6-311G": [
  (type: [am = s]
   {exp coef:0} = {
         1682.800000000      0.00228574
          251.715000000      0.01759380
           57.411600000      0.08633150
           16.517100000      0.28183500
            4.853640000      0.64059400
            0.626863000      0.14446700
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            8.309380000      0.10862100      0.03613440
            1.740750000      0.92730100      0.21695800
            0.485816000     -0.00297169      0.84183900
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.163613000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.056728500      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 boron: "6-311G": [
  (type: [am = s]
   {exp coef:0} = {
         2858.890000000      0.00215375
          428.140000000      0.01658230
           97.528200000      0.08218700
           27.969300000      0.27661800
            8.215770000      0.62931600
            1.112780000      0.17377000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           13.241500000      0.11744300      0.04181000
            3.001660000      0.91800200      0.23657500
            0.912856000     -0.00265105      0.81621400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.315454000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.098856300      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 carbon: "6-311G": [
  (type: [am = s]
   {exp coef:0} = {
         4563.240000000      0.00196665
          682.024000000      0.01523060
          154.973000000      0.07612690
           44.455300000      0.26080100
           13.029000000      0.61646200
            1.827730000      0.22100600
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           20.964200000      0.11466000      0.04024870
            4.803310000      0.91999900      0.23759400
            1.459330000     -0.00303068      0.81585400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.483456000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.145585000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 nitrogen: "6-311G": [
  (type: [am = s]
   {exp coef:0} = {
         6293.480000000      0.00196979
          949.044000000      0.01496130
          218.776000000      0.07350060
           63.691600000      0.24893700
           18.828200000      0.60246000
            2.720230000      0.25620200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           30.633100000      0.11190600      0.03831190
            7.026140000      0.92166600      0.23740300
            2.112050000     -0.00256919      0.81759200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.684009000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.200878000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 oxygen: "6-311G": [
  (type: [am = s]
   {exp coef:0} = {
         8588.500000000      0.00189515
         1297.230000000      0.01438590
          299.296000000      0.07073200
           87.377100000      0.24000100
           25.678900000      0.59479700
            3.740040000      0.28080200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           42.117500000      0.11388900      0.03651140
            9.628370000      0.92081100      0.23715300
            2.853320000     -0.00327447      0.81970200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.905661000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.255611000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 fluorine: "6-311G": [
  (type: [am = s]
   {exp coef:0} = {
        11427.100000000      0.00180093
         1722.350000000      0.01374190
          395.746000000      0.06813340
          115.139000000      0.23332500
           33.602600000      0.58908600
            4.919010000      0.29950500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           55.444100000      0.11453600      0.03546090
           12.632300000      0.92051200      0.23745100
            3.717560000     -0.00337804      0.82045800
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.165450000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.321892000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 neon: "6-311G": [
  (type: [am = s]
   {exp coef:0} = {
        13995.700000000      0.00183276
         2117.100000000      0.01388270
          490.425000000      0.06806870
          143.833000000      0.23132800
           41.926500000      0.58589000
            6.156840000      0.30588300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           69.121100000      0.11914900      0.03565740
           15.835000000      0.91737500      0.23947700
            4.673260000     -0.00405839      0.81846100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.457560000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.397057000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p) -> [6s,5p]
 sodium: "6-311G": [
  (type: [am = s]
   {exp coef:0} = {
        36166.400000000      0.00103200
         5372.580000000      0.00807100
         1213.210000000      0.04212900
          339.623000000      0.16978900
          109.553000000      0.51462100
           38.777300000      0.37981700
   })
  (type: [am = s]
   {exp coef:0} = {
           38.777300000      0.37476200
           14.575900000      0.57576900
            5.269930000      0.11293300
   })
  (type: [am = s]
   {exp coef:0} = {
            1.827770000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.619948000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.057240000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.024048000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          144.645000000      0.01148500
           33.907400000      0.08238300
           10.628500000      0.31965800
            3.823890000      0.70129500
   })
  (type: [am = p]
   {exp coef:0} = {
            1.444290000      0.63850600
            0.552621000      0.42536500
   })
  (type: [am = p]
   {exp coef:0} = {
            0.188720000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.046501000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.016285000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p) -> [6s,5p]
 magnesium: "6-311G": [
  (type: [am = s]
   {exp coef:0} = {
        43866.500000000      0.00091800
         6605.370000000      0.00704700
         1513.260000000      0.03594100
          432.317000000      0.14146100
          142.149000000      0.42676400
           51.398300000      0.49797500
   })
  (type: [am = s]
   {exp coef:0} = {
           51.398300000      0.25135500
           19.919600000      0.61867100
            8.024740000      0.18841700
   })
  (type: [am = s]
   {exp coef:0} = {
            2.508170000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.871531000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.108188000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.040130000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          193.854000000      0.01018800
           45.442000000      0.07536000
           14.186400000      0.30741900
            5.057510000      0.71757500
   })
  (type: [am = p]
   {exp coef:0} = {
            1.888610000      0.66733900
            0.722652000      0.39464900
   })
  (type: [am = p]
   {exp coef:0} = {
            0.236417000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.093358000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.034809000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p) -> [6s,5p]
 aluminum: "6-311G": [
  (type: [am = s]
   {exp coef:0} = {
        54866.489000000      0.00083900
         8211.766500000      0.00652700
         1866.176100000      0.03366600
          531.129340000      0.13290200
          175.117970000      0.40126600
           64.005500000      0.53133800
   })
  (type: [am = s]
   {exp coef:0} = {
           64.005500000      0.20230500
           25.292507000      0.62479000
           10.534910000      0.22743900
   })
  (type: [am = s]
   {exp coef:0} = {
            3.206711000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.152555000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.176678000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.065237000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          259.283620000      0.00944800
           61.076870000      0.07097400
           19.303237000      0.29563600
            7.010882000      0.72821900
   })
  (type: [am = p]
   {exp coef:0} = {
            2.673865000      0.64446700
            1.036596000      0.41741300
   })
  (type: [am = p]
   {exp coef:0} = {
            0.316819000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.114257000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.041397000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p) -> [6s,5p]
 silicon: "6-311G": [
  (type: [am = s]
   {exp coef:0} = {
        69379.230000000      0.00075700
        10354.940000000      0.00593200
         2333.879600000      0.03108800
          657.142950000      0.12496700
          214.301130000      0.38689700
           77.629168000      0.55488800
   })
  (type: [am = s]
   {exp coef:0} = {
           77.629168000      0.17788100
           30.630807000      0.62776500
           12.801295000      0.24762300
   })
  (type: [am = s]
   {exp coef:0} = {
            3.926866000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.452343000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.256234000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.094279000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          335.483190000      0.00886600
           78.900366000      0.06829900
           24.988150000      0.29095800
            9.219711000      0.73211700
   })
  (type: [am = p]
   {exp coef:0} = {
            3.621140000      0.61987900
            1.451310000      0.43914800
   })
  (type: [am = p]
   {exp coef:0} = {
            0.504977000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.186317000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.065432000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p) -> [6s,5p]
 phosphorus: "6-311G": [
  (type: [am = s]
   {exp coef:0} = {
        77492.400000000      0.00078100
        11605.800000000      0.00606800
         2645.960000000      0.03116000
          754.976000000      0.12343100
          248.755000000      0.37820900
           91.156500000      0.56326200
   })
  (type: [am = s]
   {exp coef:0} = {
           91.156500000      0.16025500
           36.225700000      0.62764700
           15.211300000      0.26384900
   })
  (type: [am = s]
   {exp coef:0} = {
            4.794170000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.807930000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.356816000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.114783000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          384.843000000      0.00920600
           90.552100000      0.06987400
           29.133900000      0.29247000
           10.886200000      0.72810300
   })
  (type: [am = p]
   {exp coef:0} = {
            4.352590000      0.62834900
            1.777060000      0.42804400
   })
  (type: [am = p]
   {exp coef:0} = {
            0.697005000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.253532000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.068493000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p) -> [6s,5p]
 sulfur: "6-311G": [
  (type: [am = s]
   {exp coef:0} = {
        93413.400000000      0.00074300
        13961.700000000      0.00579300
         3169.910000000      0.02995400
          902.456000000      0.11902800
          297.158000000      0.36843200
          108.702000000      0.57729900
   })
  (type: [am = s]
   {exp coef:0} = {
          108.702000000      0.14318600
           43.155300000      0.62446500
           18.107900000      0.28336600
   })
  (type: [am = s]
   {exp coef:0} = {
            5.560090000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            2.131830000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.420403000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.136045000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          495.040000000      0.00830900
          117.221000000      0.06402400
           37.774900000      0.27761400
           14.058400000      0.74507600
   })
  (type: [am = p]
   {exp coef:0} = {
            5.565740000      0.61371200
            2.262970000      0.44381800
   })
  (type: [am = p]
   {exp coef:0} = {
            0.807994000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.277460000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.077141000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p) -> [6s,5p]
 chlorine: "6-311G": [
  (type: [am = s]
   {exp coef:0} = {
       105819.000000000      0.00073800
        15872.000000000      0.00571800
         3619.650000000      0.02949500
         1030.800000000      0.11728600
          339.908000000      0.36294900
          124.538000000      0.58414900
   })
  (type: [am = s]
   {exp coef:0} = {
          124.538000000      0.13417700
           49.513500000      0.62425000
           20.805600000      0.29175600
   })
  (type: [am = s]
   {exp coef:0} = {
            6.583460000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            2.564680000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.559763000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.183273000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          589.776000000      0.00239100
          139.849000000      0.01850400
           45.141300000      0.08137700
           16.873300000      0.22155200
            6.741100000      0.77256900
   })
  (type: [am = p]
   {exp coef:0} = {
            6.741100000     -1.57224400
            2.771520000      0.99238900
   })
  (type: [am = p]
   {exp coef:0} = {
            1.023870000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.381368000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.109437000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p) -> [6s,5p]
 argon: "6-311G": [
  (type: [am = s]
   {exp coef:0} = {
       118022.380000000      0.00074700
        17683.541000000      0.00579000
         4027.765700000      0.02991900
         1145.397700000      0.11920600
          377.163750000      0.36902800
          138.159690000      0.57645900
   })
  (type: [am = s]
   {exp coef:0} = {
          138.159690000      0.14392700
           54.989117000      0.62293800
           23.170667000      0.28396400
   })
  (type: [am = s]
   {exp coef:0} = {
            7.377860000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            2.923688000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.650405000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.232825000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          663.062010000      0.00308200
          157.092810000      0.02416500
           50.231100000      0.10822300
           18.635345000      0.29419200
            7.446537000      0.68786200
   })
  (type: [am = p]
   {exp coef:0} = {
            7.446537000     -0.12144820
            3.095698000      0.16323700
   })
  (type: [am = p]
   {exp coef:0} = {
            1.106463000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.415601000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.145449000      1.00000000
   })
 ]
%
% BASIS SET: (14s,11p,3d) -> [8s,7p,1d]
 potassium: "6-311G": [
  (type: [am = s]
   {exp coef:0} = {
       182594.000000000      0.00022775
        27369.000000000      0.00176640
         6229.170000000      0.00919497
         1764.580000000      0.03745510
          577.051000000      0.12204500
          210.249000000      0.29899000
   })
  (type: [am = s]
   {exp coef:0} = {
           82.617800000      0.40514700
           33.233200000      0.29253200
   })
  (type: [am = s]
   {exp coef:0} = {
            8.106490000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            3.334030000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.845544000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.328216000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.036403500      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.017646300      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          891.054000000      0.00218429
          211.016000000      0.01758910
           67.671400000      0.08177750
   })
  (type: [am = p]
   {exp coef:0} = {
           25.271500000      0.24565600
           10.139000000      0.43398400
            4.201860000      0.36237700
   })
  (type: [am = p]
   {exp coef:0} = {
            1.625070000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.643770000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.246130000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.045440000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.016160000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           13.370000000      0.03160160
            3.421000000      0.15687900
            1.063000000      0.39058200
   })
 ]
%
% BASIS SET: (14s,11p,3d) -> [8s,7p,1d]
 calcium: "6-311G": [
  (type: [am = s]
   {exp coef:0} = {
       202699.000000000      0.00022296
        30382.500000000      0.00172932
         6915.080000000      0.00900226
         1959.020000000      0.03666990
          640.936000000      0.11941000
          233.977000000      0.29182500
   })
  (type: [am = s]
   {exp coef:0} = {
           92.289200000      0.40441500
           37.254500000      0.29631300
   })
  (type: [am = s]
   {exp coef:0} = {
            9.131980000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            3.817790000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.049350000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.428660000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.062822600      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.026016200      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
         1019.760000000      0.00205986
          241.596000000      0.01665010
           77.637000000      0.07776460
   })
  (type: [am = p]
   {exp coef:0} = {
           29.115400000      0.24180600
           11.762600000      0.43257800
            4.922890000      0.36732500
   })
  (type: [am = p]
   {exp coef:0} = {
            1.906450000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.736900000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.276420000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.060270000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.017910000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           15.080000000      0.03689470
            3.926000000      0.17782000
            1.233000000      0.42551300
   })
 ]
%
% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
 gallium: "6-311G": [
  (type: [am = s]
   {exp coef:0} = {
       333800.000000000      0.00083805
        50100.000000000      0.00624660
        11510.000000000      0.03202800
         3292.000000000      0.12709000
         1089.000000000      0.39092000
          401.000000000      0.54643000
   })
  (type: [am = s]
   {exp coef:0} = {
          401.000000000      0.18078000
          159.300000000      0.62239000
           67.590000000      0.24953000
   })
  (type: [am = s]
   {exp coef:0} = {
           24.890000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
           10.680000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            3.386000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.331000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.185300000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.066210000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
         2181.000000000      0.02256500
          515.400000000      0.18363000
          164.800000000      0.85984000
   })
  (type: [am = p]
   {exp coef:0} = {
           61.400000000      0.34345000
           24.980000000      0.50561000
           10.440000000      0.26224000
   })
  (type: [am = p]
   {exp coef:0} = {
           10.440000000      0.06413000
            5.589000000      0.37884000
            2.517000000      0.61669000
   })
  (type: [am = p]
   {exp coef:0} = {
            1.053000000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.291500000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.121000000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.039900000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           67.140000000      0.03095700
           18.940000000      0.17480000
            6.426000000      0.44346000
            2.190000000      0.56702000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
            0.672500000      1.00000000
   })
 ]
%
% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
 germanium: "6-311G": [
  (type: [am = s]
   {exp coef:0} = {
       357500.000000000      0.00083898
        53670.000000000      0.00626350
        12300.000000000      0.03203600
         3512.000000000      0.12751000
         1161.000000000      0.39165000
          428.000000000      0.54528000
   })
  (type: [am = s]
   {exp coef:0} = {
          428.000000000      0.18160000
          170.000000000      0.62248000
           72.060000000      0.24872000
   })
  (type: [am = s]
   {exp coef:0} = {
           26.690000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
           11.500000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            3.742000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.499000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.229200000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.086750000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
         2345.000000000      0.02251400
          554.200000000      0.18335000
          177.300000000      0.86003000
   })
  (type: [am = p]
   {exp coef:0} = {
           66.130000000      0.34306000
           26.900000000      0.50652000
           11.260000000      0.26141000
   })
  (type: [am = p]
   {exp coef:0} = {
           11.260000000      0.06724600
            6.116000000      0.37238000
            2.819000000      0.61763000
   })
  (type: [am = p]
   {exp coef:0} = {
            1.211000000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.356800000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.162100000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.060840000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           74.840000000      0.03039000
           21.230000000      0.17319000
            7.297000000      0.44090000
            2.549000000      0.56532000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
            0.816500000      1.00000000
   })
 ]
%
% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
 arsenic: "6-311G": [
  (type: [am = s]
   {exp coef:0} = {
       381200.000000000      0.00083327
        57240.000000000      0.00621980
        13110.000000000      0.03203000
         3743.000000000      0.12729000
         1238.000000000      0.39132000
          456.300000000      0.54581000
   })
  (type: [am = s]
   {exp coef:0} = {
          456.300000000      0.18097000
          181.400000000      0.62180000
           77.070000000      0.24988000
   })
  (type: [am = s]
   {exp coef:0} = {
           28.570000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
           12.360000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            4.117000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.678000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.276100000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.110500000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
         2528.000000000      0.02227100
          597.300000000      0.18199000
          190.700000000      0.86133000
   })
  (type: [am = p]
   {exp coef:0} = {
           70.960000000      0.34338000
           28.890000000      0.50598000
           12.130000000      0.26128000
   })
  (type: [am = p]
   {exp coef:0} = {
           12.130000000      0.06853600
            6.533000000      0.38282000
            3.028000000      0.60599000
   })
  (type: [am = p]
   {exp coef:0} = {
            1.344000000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.582300000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.255800000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.086510000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           86.050000000      0.02798900
           24.490000000      0.16502000
            8.442000000      0.43736000
            2.981000000      0.57255000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
            0.979000000      1.00000000
   })
 ]
%
% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
 selenium: "6-311G": [
  (type: [am = s]
   {exp coef:0} = {
       405400.000000000      0.00083100
        60850.000000000      0.00623310
        13910.000000000      0.03207100
         3989.000000000      0.12636000
         1324.000000000      0.38899000
          487.000000000      0.54888000
   })
  (type: [am = s]
   {exp coef:0} = {
          487.000000000      0.17963000
          193.200000000      0.62227000
           82.190000000      0.25067000
   })
  (type: [am = s]
   {exp coef:0} = {
           30.520000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
           13.250000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            4.510000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.867000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.319000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.112000000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
         2706.000000000      0.02214600
          638.600000000      0.18180000
          203.800000000      0.86155000
   })
  (type: [am = p]
   {exp coef:0} = {
           75.960000000      0.34243000
           31.020000000      0.50541000
           13.050000000      0.26237000
   })
  (type: [am = p]
   {exp coef:0} = {
           13.050000000      0.07016300
            6.986000000      0.38419000
            3.234000000      0.60368000
   })
  (type: [am = p]
   {exp coef:0} = {
            1.475000000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.727500000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.286900000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.096790000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           99.010000000      0.02559600
           28.410000000      0.15459000
            9.863000000      0.42878000
            3.514000000      0.58620000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
            1.171000000      1.00000000
   })
 ]
%
% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
 bromine: "6-311G": [
  (type: [am = s]
   {exp coef:0} = {
       439700.000000000      0.00081300
        66030.000000000      0.00628500
        15140.000000000      0.03192000
         4317.000000000      0.12880000
         1414.000000000      0.39460000
          523.900000000      0.54130000
   })
  (type: [am = s]
   {exp coef:0} = {
          523.900000000      0.18310000
          207.700000000      0.61760000
           86.540000000      0.25380000
   })
  (type: [am = s]
   {exp coef:0} = {
           30.520000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
           12.980000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            4.412000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.862000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.393200000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.140000000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
         2957.000000000      0.02226000
          700.300000000      0.18020000
          224.600000000      0.86240000
   })
  (type: [am = p]
   {exp coef:0} = {
           82.590000000      0.34400000
           33.190000000      0.50710000
           14.200000000      0.25900000
   })
  (type: [am = p]
   {exp coef:0} = {
           14.200000000      0.07965000
            7.438000000      0.37340000
            3.526000000      0.60490000
   })
  (type: [am = p]
   {exp coef:0} = {
            1.595000000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.846200000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.318600000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.109600000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
          134.800000000      0.01831000
           36.390000000      0.13500000
           12.160000000      0.42610000
            4.341000000      0.60430000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
            1.535000000      1.00000000
   })
 ]
%
% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
 krypton: "6-311G": [
  (type: [am = s]
   {exp coef:0} = {
       456200.000000000      0.00081110
        68460.000000000      0.00625520
        15650.000000000      0.03202200
         4500.000000000      0.12546000
         1497.000000000      0.38666000
          550.500000000      0.55188000
   })
  (type: [am = s]
   {exp coef:0} = {
          550.500000000      0.17711000
          218.200000000      0.62248000
           92.970000000      0.25279000
   })
  (type: [am = s]
   {exp coef:0} = {
           34.590000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
           15.120000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            5.346000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            2.273000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.484100000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.184900000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
         3074.000000000      0.02199800
          725.700000000      0.18102000
          231.500000000      0.86223000
   })
  (type: [am = p]
   {exp coef:0} = {
           86.450000000      0.34155000
           35.550000000      0.50255000
           15.140000000      0.26453000
   })
  (type: [am = p]
   {exp coef:0} = {
           15.140000000      0.07167000
            8.031000000      0.39708000
            3.799000000      0.58762000
   })
  (type: [am = p]
   {exp coef:0} = {
            1.849000000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.867600000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.332900000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.119900000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
          122.500000000      0.02337700
           35.370000000      0.14610000
           12.390000000      0.42230000
            4.496000000      0.59452000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
            1.546000000      1.00000000
   })
 ]
)
mpqc-2.3.1/lib/basis/6-311gL2df_2pdR.kv0000644001335200001440000003651710043114674016474 0ustar  cljanssusers%BASIS "6-311G(2df,2pd)" CARTESIAN
basis:(
%Elements                             References
%--------                             ----------
%H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople,
%            J. Chem. Phys. 72, 650 (1980)
%Na - Ar:    A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980).
%K  - Ca:    J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom,
%            J. Chem. Phys. 107, 5016 (1997).
%Ga - Kr:    L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis,
%            R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995).
%I      :    M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys.
%            103, 1878 (1995)
%Elements                             References
%--------                             ----------
%H-Ne: M.J. Frisch, J.A. Pople and J.S. Binkley, J. Chem. Phys. 80, 3265 (1984)
%
%
% BASIS SET: (5s) -> [3s]
 hydrogen: "6-311G(2df,2pd)": [
  (type: [am = s]
   {exp coef:0} = {
           33.865000000      0.02549380
            5.094790000      0.19037300
            1.158790000      0.85216100
   })
  (type: [am = s]
   {exp coef:0} = {
            0.325840000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.102741000      1.00000000
   })
% AUGMENTING FUNCTIONS: (2p,1d)
  (type: [am = p]
   {exp coef:0} = {
           1.50000000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
           0.37500000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (5s) -> [3s]
 helium: "6-311G(2df,2pd)": [
  (type: [am = s]
   {exp coef:0} = {
           98.124300000      0.02874520
           14.768900000      0.20806100
            3.318830000      0.83763500
   })
  (type: [am = s]
   {exp coef:0} = {
            0.874047000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.244564000      1.00000000
   })
% AUGMENTING FUNCTIONS: (2p,1d)
  (type: [am = p]
   {exp coef:0} = {
           1.50000000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
           0.37500000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           2.00000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 lithium: "6-311G(2df,2pd)": [
  (type: [am = s]
   {exp coef:0} = {
          900.460000000      0.00228704
          134.433000000      0.01763500
           30.436500000      0.08734340
            8.626390000      0.28097700
            2.483320000      0.65874100
            0.303179000      0.11871200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            4.868900000      0.09332930      0.03276610
            0.856924000      0.94304500      0.15979200
            0.243227000     -0.00279827      0.88566700
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.063507000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.024368300      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (2d,1f)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.40000000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.10000000      1.00000000
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           0.15000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 beryllium: "6-311G(2df,2pd)": [
  (type: [am = s]
   {exp coef:0} = {
         1682.800000000      0.00228574
          251.715000000      0.01759380
           57.411600000      0.08633150
           16.517100000      0.28183500
            4.853640000      0.64059400
            0.626863000      0.14446700
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            8.309380000      0.10862100      0.03613440
            1.740750000      0.92730100      0.21695800
            0.485816000     -0.00297169      0.84183900
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.163613000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.056728500      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (2d,1f)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.51000000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.12750000      1.00000000
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           0.26000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 boron: "6-311G(2df,2pd)": [
  (type: [am = s]
   {exp coef:0} = {
         2858.890000000      0.00215375
          428.140000000      0.01658230
           97.528200000      0.08218700
           27.969300000      0.27661800
            8.215770000      0.62931600
            1.112780000      0.17377000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           13.241500000      0.11744300      0.04181000
            3.001660000      0.91800200      0.23657500
            0.912856000     -0.00265105      0.81621400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.315454000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.098856300      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (2d,1f)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.80200000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.20050000      1.00000000
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           0.50000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 carbon: "6-311G(2df,2pd)": [
  (type: [am = s]
   {exp coef:0} = {
         4563.240000000      0.00196665
          682.024000000      0.01523060
          154.973000000      0.07612690
           44.455300000      0.26080100
           13.029000000      0.61646200
            1.827730000      0.22100600
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           20.964200000      0.11466000      0.04024870
            4.803310000      0.91999900      0.23759400
            1.459330000     -0.00303068      0.81585400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.483456000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.145585000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (2d,1f)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           1.25200000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.31300000      1.00000000
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 nitrogen: "6-311G(2df,2pd)": [
  (type: [am = s]
   {exp coef:0} = {
         6293.480000000      0.00196979
          949.044000000      0.01496130
          218.776000000      0.07350060
           63.691600000      0.24893700
           18.828200000      0.60246000
            2.720230000      0.25620200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           30.633100000      0.11190600      0.03831190
            7.026140000      0.92166600      0.23740300
            2.112050000     -0.00256919      0.81759200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.684009000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.200878000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (2d,1f)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           1.82600000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.45650000      1.00000000
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 oxygen: "6-311G(2df,2pd)": [
  (type: [am = s]
   {exp coef:0} = {
         8588.500000000      0.00189515
         1297.230000000      0.01438590
          299.296000000      0.07073200
           87.377100000      0.24000100
           25.678900000      0.59479700
            3.740040000      0.28080200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           42.117500000      0.11388900      0.03651140
            9.628370000      0.92081100      0.23715300
            2.853320000     -0.00327447      0.81970200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.905661000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.255611000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (2d,1f)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           2.58400000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.64600000      1.00000000
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           1.40000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 fluorine: "6-311G(2df,2pd)": [
  (type: [am = s]
   {exp coef:0} = {
        11427.100000000      0.00180093
         1722.350000000      0.01374190
          395.746000000      0.06813340
          115.139000000      0.23332500
           33.602600000      0.58908600
            4.919010000      0.29950500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           55.444100000      0.11453600      0.03546090
           12.632300000      0.92051200      0.23745100
            3.717560000     -0.00337804      0.82045800
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.165450000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.321892000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (2d,1f)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           2.39600000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.87500000      1.00000000
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           1.85000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 neon: "6-311G(2df,2pd)": [
  (type: [am = s]
   {exp coef:0} = {
        13995.700000000      0.00183276
         2117.100000000      0.01388270
          490.425000000      0.06806870
          143.833000000      0.23132800
           41.926500000      0.58589000
            6.156840000      0.30588300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           69.121100000      0.11914900      0.03565740
           15.835000000      0.91737500      0.23947700
            4.673260000     -0.00405839      0.81846100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.457560000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.397057000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (2d,1f)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           4.60800000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           1.15200000      1.00000000
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           2.50000000      1.00000000
   })
 ]
%
% BASIS SET: (14s,11p,3d) -> [8s,7p,1d]
 potassium: "6-311G(2df,2pd)": [
  (type: [am = s]
   {exp coef:0} = {
       182594.000000000      0.00022775
        27369.000000000      0.00176640
         6229.170000000      0.00919497
         1764.580000000      0.03745510
          577.051000000      0.12204500
          210.249000000      0.29899000
   })
  (type: [am = s]
   {exp coef:0} = {
           82.617800000      0.40514700
           33.233200000      0.29253200
   })
  (type: [am = s]
   {exp coef:0} = {
            8.106490000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            3.334030000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.845544000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.328216000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.036403500      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.017646300      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          891.054000000      0.00218429
          211.016000000      0.01758910
           67.671400000      0.08177750
   })
  (type: [am = p]
   {exp coef:0} = {
           25.271500000      0.24565600
           10.139000000      0.43398400
            4.201860000      0.36237700
   })
  (type: [am = p]
   {exp coef:0} = {
            1.625070000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.643770000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.246130000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.045440000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.016160000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           13.370000000      0.03160160
            3.421000000      0.15687900
            1.063000000      0.39058200
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.45800000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.11450000      1.00000000
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           1.11000000      1.00000000
   })
 ]
%
% BASIS SET: (14s,11p,3d) -> [8s,7p,1d]
 calcium: "6-311G(2df,2pd)": [
  (type: [am = s]
   {exp coef:0} = {
       202699.000000000      0.00022296
        30382.500000000      0.00172932
         6915.080000000      0.00900226
         1959.020000000      0.03666990
          640.936000000      0.11941000
          233.977000000      0.29182500
   })
  (type: [am = s]
   {exp coef:0} = {
           92.289200000      0.40441500
           37.254500000      0.29631300
   })
  (type: [am = s]
   {exp coef:0} = {
            9.131980000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            3.817790000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.049350000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.428660000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.062822600      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.026016200      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
         1019.760000000      0.00205986
          241.596000000      0.01665010
           77.637000000      0.07776460
   })
  (type: [am = p]
   {exp coef:0} = {
           29.115400000      0.24180600
           11.762600000      0.43257800
            4.922890000      0.36732500
   })
  (type: [am = p]
   {exp coef:0} = {
            1.906450000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.736900000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.276420000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.060270000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.017910000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           15.080000000      0.03689470
            3.926000000      0.17782000
            1.233000000      0.42551300
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.52000000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.13000000      1.00000000
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           1.33000000      1.00000000
   })
 ]
)
mpqc-2.3.1/lib/basis/6-311gS.kv0000644001335200001440000011527410043114674015216 0ustar  cljanssusers%BASIS "6-311G*" SPHERICAL
basis:(
%Elements                             References
%--------                             ----------
%H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople,
%            J. Chem. Phys. 72, 650 (1980)
%Na - Ar:    A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980).
%K  - Ca:    J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom,
%            J. Chem. Phys. 107, 5016 (1997).
%Ga - Kr:    L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis,
%            R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995).
%I      :    M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys.
%            103, 1878 (1995)
%Elements                             References
%--------                             ----------
%Li - Ar: R. Krishnan, J.S. Binkley, R. Seeger, J.A. Pople, J. Chem. Phys. 72,
%         650 (1980).
%K  - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss
%                                   and L. Radom, J. Chem. Phys. 107, 5016
%                                   (1997).
%Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis, R. C.
%         Binning, Jr., L. Radom, J. Chem. Phys. 103, 6104 (1995)
%
%
% BASIS SET: (5s) -> [3s]
 hydrogen: "6-311G*": [
  (type: [am = s]
   {exp coef:0} = {
           33.865000000      0.02549380
            5.094790000      0.19037300
            1.158790000      0.85216100
   })
  (type: [am = s]
   {exp coef:0} = {
            0.325840000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.102741000      1.00000000
   })
 ]
%
% BASIS SET: (5s) -> [3s]
 helium: "6-311G*": [
  (type: [am = s]
   {exp coef:0} = {
           98.124300000      0.02874520
           14.768900000      0.20806100
            3.318830000      0.83763500
   })
  (type: [am = s]
   {exp coef:0} = {
            0.874047000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.244564000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 lithium: "6-311G*": [
  (type: [am = s]
   {exp coef:0} = {
          900.460000000      0.00228704
          134.433000000      0.01763500
           30.436500000      0.08734340
            8.626390000      0.28097700
            2.483320000      0.65874100
            0.303179000      0.11871200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            4.868900000      0.09332930      0.03276610
            0.856924000      0.94304500      0.15979200
            0.243227000     -0.00279827      0.88566700
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.063507000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.024368300      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.20000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 beryllium: "6-311G*": [
  (type: [am = s]
   {exp coef:0} = {
         1682.800000000      0.00228574
          251.715000000      0.01759380
           57.411600000      0.08633150
           16.517100000      0.28183500
            4.853640000      0.64059400
            0.626863000      0.14446700
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            8.309380000      0.10862100      0.03613440
            1.740750000      0.92730100      0.21695800
            0.485816000     -0.00297169      0.84183900
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.163613000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.056728500      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.25500000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 boron: "6-311G*": [
  (type: [am = s]
   {exp coef:0} = {
         2858.890000000      0.00215375
          428.140000000      0.01658230
           97.528200000      0.08218700
           27.969300000      0.27661800
            8.215770000      0.62931600
            1.112780000      0.17377000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           13.241500000      0.11744300      0.04181000
            3.001660000      0.91800200      0.23657500
            0.912856000     -0.00265105      0.81621400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.315454000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.098856300      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.40100000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 carbon: "6-311G*": [
  (type: [am = s]
   {exp coef:0} = {
         4563.240000000      0.00196665
          682.024000000      0.01523060
          154.973000000      0.07612690
           44.455300000      0.26080100
           13.029000000      0.61646200
            1.827730000      0.22100600
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           20.964200000      0.11466000      0.04024870
            4.803310000      0.91999900      0.23759400
            1.459330000     -0.00303068      0.81585400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.483456000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.145585000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.62600000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 nitrogen: "6-311G*": [
  (type: [am = s]
   {exp coef:0} = {
         6293.480000000      0.00196979
          949.044000000      0.01496130
          218.776000000      0.07350060
           63.691600000      0.24893700
           18.828200000      0.60246000
            2.720230000      0.25620200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           30.633100000      0.11190600      0.03831190
            7.026140000      0.92166600      0.23740300
            2.112050000     -0.00256919      0.81759200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.684009000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.200878000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.91300000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 oxygen: "6-311G*": [
  (type: [am = s]
   {exp coef:0} = {
         8588.500000000      0.00189515
         1297.230000000      0.01438590
          299.296000000      0.07073200
           87.377100000      0.24000100
           25.678900000      0.59479700
            3.740040000      0.28080200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           42.117500000      0.11388900      0.03651140
            9.628370000      0.92081100      0.23715300
            2.853320000     -0.00327447      0.81970200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.905661000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.255611000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           1.29200000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 fluorine: "6-311G*": [
  (type: [am = s]
   {exp coef:0} = {
        11427.100000000      0.00180093
         1722.350000000      0.01374190
          395.746000000      0.06813340
          115.139000000      0.23332500
           33.602600000      0.58908600
            4.919010000      0.29950500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           55.444100000      0.11453600      0.03546090
           12.632300000      0.92051200      0.23745100
            3.717560000     -0.00337804      0.82045800
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.165450000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.321892000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           1.75000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 neon: "6-311G*": [
  (type: [am = s]
   {exp coef:0} = {
        13995.700000000      0.00183276
         2117.100000000      0.01388270
          490.425000000      0.06806870
          143.833000000      0.23132800
           41.926500000      0.58589000
            6.156840000      0.30588300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           69.121100000      0.11914900      0.03565740
           15.835000000      0.91737500      0.23947700
            4.673260000     -0.00405839      0.81846100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.457560000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.397057000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           2.30400000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p) -> [6s,5p]
 sodium: "6-311G*": [
  (type: [am = s]
   {exp coef:0} = {
        36166.400000000      0.00103200
         5372.580000000      0.00807100
         1213.210000000      0.04212900
          339.623000000      0.16978900
          109.553000000      0.51462100
           38.777300000      0.37981700
   })
  (type: [am = s]
   {exp coef:0} = {
           38.777300000      0.37476200
           14.575900000      0.57576900
            5.269930000      0.11293300
   })
  (type: [am = s]
   {exp coef:0} = {
            1.827770000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.619948000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.057240000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.024048000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          144.645000000      0.01148500
           33.907400000      0.08238300
           10.628500000      0.31965800
            3.823890000      0.70129500
   })
  (type: [am = p]
   {exp coef:0} = {
            1.444290000      0.63850600
            0.552621000      0.42536500
   })
  (type: [am = p]
   {exp coef:0} = {
            0.188720000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.046501000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.016285000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.17500000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p) -> [6s,5p]
 magnesium: "6-311G*": [
  (type: [am = s]
   {exp coef:0} = {
        43866.500000000      0.00091800
         6605.370000000      0.00704700
         1513.260000000      0.03594100
          432.317000000      0.14146100
          142.149000000      0.42676400
           51.398300000      0.49797500
   })
  (type: [am = s]
   {exp coef:0} = {
           51.398300000      0.25135500
           19.919600000      0.61867100
            8.024740000      0.18841700
   })
  (type: [am = s]
   {exp coef:0} = {
            2.508170000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.871531000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.108188000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.040130000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          193.854000000      0.01018800
           45.442000000      0.07536000
           14.186400000      0.30741900
            5.057510000      0.71757500
   })
  (type: [am = p]
   {exp coef:0} = {
            1.888610000      0.66733900
            0.722652000      0.39464900
   })
  (type: [am = p]
   {exp coef:0} = {
            0.236417000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.093358000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.034809000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.17500000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p) -> [6s,5p]
 aluminum: "6-311G*": [
  (type: [am = s]
   {exp coef:0} = {
        54866.489000000      0.00083900
         8211.766500000      0.00652700
         1866.176100000      0.03366600
          531.129340000      0.13290200
          175.117970000      0.40126600
           64.005500000      0.53133800
   })
  (type: [am = s]
   {exp coef:0} = {
           64.005500000      0.20230500
           25.292507000      0.62479000
           10.534910000      0.22743900
   })
  (type: [am = s]
   {exp coef:0} = {
            3.206711000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.152555000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.176678000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.065237000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          259.283620000      0.00944800
           61.076870000      0.07097400
           19.303237000      0.29563600
            7.010882000      0.72821900
   })
  (type: [am = p]
   {exp coef:0} = {
            2.673865000      0.64446700
            1.036596000      0.41741300
   })
  (type: [am = p]
   {exp coef:0} = {
            0.316819000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.114257000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.041397000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.32500000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p) -> [6s,5p]
 silicon: "6-311G*": [
  (type: [am = s]
   {exp coef:0} = {
        69379.230000000      0.00075700
        10354.940000000      0.00593200
         2333.879600000      0.03108800
          657.142950000      0.12496700
          214.301130000      0.38689700
           77.629168000      0.55488800
   })
  (type: [am = s]
   {exp coef:0} = {
           77.629168000      0.17788100
           30.630807000      0.62776500
           12.801295000      0.24762300
   })
  (type: [am = s]
   {exp coef:0} = {
            3.926866000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.452343000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.256234000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.094279000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          335.483190000      0.00886600
           78.900366000      0.06829900
           24.988150000      0.29095800
            9.219711000      0.73211700
   })
  (type: [am = p]
   {exp coef:0} = {
            3.621140000      0.61987900
            1.451310000      0.43914800
   })
  (type: [am = p]
   {exp coef:0} = {
            0.504977000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.186317000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.065432000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.45000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p) -> [6s,5p]
 phosphorus: "6-311G*": [
  (type: [am = s]
   {exp coef:0} = {
        77492.400000000      0.00078100
        11605.800000000      0.00606800
         2645.960000000      0.03116000
          754.976000000      0.12343100
          248.755000000      0.37820900
           91.156500000      0.56326200
   })
  (type: [am = s]
   {exp coef:0} = {
           91.156500000      0.16025500
           36.225700000      0.62764700
           15.211300000      0.26384900
   })
  (type: [am = s]
   {exp coef:0} = {
            4.794170000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.807930000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.356816000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.114783000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          384.843000000      0.00920600
           90.552100000      0.06987400
           29.133900000      0.29247000
           10.886200000      0.72810300
   })
  (type: [am = p]
   {exp coef:0} = {
            4.352590000      0.62834900
            1.777060000      0.42804400
   })
  (type: [am = p]
   {exp coef:0} = {
            0.697005000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.253532000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.068493000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.55000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p) -> [6s,5p]
 sulfur: "6-311G*": [
  (type: [am = s]
   {exp coef:0} = {
        93413.400000000      0.00074300
        13961.700000000      0.00579300
         3169.910000000      0.02995400
          902.456000000      0.11902800
          297.158000000      0.36843200
          108.702000000      0.57729900
   })
  (type: [am = s]
   {exp coef:0} = {
          108.702000000      0.14318600
           43.155300000      0.62446500
           18.107900000      0.28336600
   })
  (type: [am = s]
   {exp coef:0} = {
            5.560090000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            2.131830000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.420403000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.136045000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          495.040000000      0.00830900
          117.221000000      0.06402400
           37.774900000      0.27761400
           14.058400000      0.74507600
   })
  (type: [am = p]
   {exp coef:0} = {
            5.565740000      0.61371200
            2.262970000      0.44381800
   })
  (type: [am = p]
   {exp coef:0} = {
            0.807994000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.277460000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.077141000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.65000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p) -> [6s,5p]
 chlorine: "6-311G*": [
  (type: [am = s]
   {exp coef:0} = {
       105819.000000000      0.00073800
        15872.000000000      0.00571800
         3619.650000000      0.02949500
         1030.800000000      0.11728600
          339.908000000      0.36294900
          124.538000000      0.58414900
   })
  (type: [am = s]
   {exp coef:0} = {
          124.538000000      0.13417700
           49.513500000      0.62425000
           20.805600000      0.29175600
   })
  (type: [am = s]
   {exp coef:0} = {
            6.583460000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            2.564680000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.559763000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.183273000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          589.776000000      0.00239100
          139.849000000      0.01850400
           45.141300000      0.08137700
           16.873300000      0.22155200
            6.741100000      0.77256900
   })
  (type: [am = p]
   {exp coef:0} = {
            6.741100000     -1.57224400
            2.771520000      0.99238900
   })
  (type: [am = p]
   {exp coef:0} = {
            1.023870000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.381368000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.109437000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.75000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p) -> [6s,5p]
 argon: "6-311G*": [
  (type: [am = s]
   {exp coef:0} = {
       118022.380000000      0.00074700
        17683.541000000      0.00579000
         4027.765700000      0.02991900
         1145.397700000      0.11920600
          377.163750000      0.36902800
          138.159690000      0.57645900
   })
  (type: [am = s]
   {exp coef:0} = {
          138.159690000      0.14392700
           54.989117000      0.62293800
           23.170667000      0.28396400
   })
  (type: [am = s]
   {exp coef:0} = {
            7.377860000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            2.923688000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.650405000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.232825000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          663.062010000      0.00308200
          157.092810000      0.02416500
           50.231100000      0.10822300
           18.635345000      0.29419200
            7.446537000      0.68786200
   })
  (type: [am = p]
   {exp coef:0} = {
            7.446537000     -0.12144820
            3.095698000      0.16323700
   })
  (type: [am = p]
   {exp coef:0} = {
            1.106463000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.415601000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.145449000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.85000000      1.00000000
   })
 ]
%
% BASIS SET: (14s,11p,3d) -> [8s,7p,1d]
 potassium: "6-311G*": [
  (type: [am = s]
   {exp coef:0} = {
       182594.000000000      0.00022775
        27369.000000000      0.00176640
         6229.170000000      0.00919497
         1764.580000000      0.03745510
          577.051000000      0.12204500
          210.249000000      0.29899000
   })
  (type: [am = s]
   {exp coef:0} = {
           82.617800000      0.40514700
           33.233200000      0.29253200
   })
  (type: [am = s]
   {exp coef:0} = {
            8.106490000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            3.334030000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.845544000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.328216000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.036403500      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.017646300      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          891.054000000      0.00218429
          211.016000000      0.01758910
           67.671400000      0.08177750
   })
  (type: [am = p]
   {exp coef:0} = {
           25.271500000      0.24565600
           10.139000000      0.43398400
            4.201860000      0.36237700
   })
  (type: [am = p]
   {exp coef:0} = {
            1.625070000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.643770000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.246130000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.045440000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.016160000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           13.370000000      0.03160160
            3.421000000      0.15687900
            1.063000000      0.39058200
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.22900000      1.00000000
   })
 ]
%
% BASIS SET: (14s,11p,3d) -> [8s,7p,1d]
 calcium: "6-311G*": [
  (type: [am = s]
   {exp coef:0} = {
       202699.000000000      0.00022296
        30382.500000000      0.00172932
         6915.080000000      0.00900226
         1959.020000000      0.03666990
          640.936000000      0.11941000
          233.977000000      0.29182500
   })
  (type: [am = s]
   {exp coef:0} = {
           92.289200000      0.40441500
           37.254500000      0.29631300
   })
  (type: [am = s]
   {exp coef:0} = {
            9.131980000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            3.817790000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.049350000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.428660000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.062822600      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.026016200      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
         1019.760000000      0.00205986
          241.596000000      0.01665010
           77.637000000      0.07776460
   })
  (type: [am = p]
   {exp coef:0} = {
           29.115400000      0.24180600
           11.762600000      0.43257800
            4.922890000      0.36732500
   })
  (type: [am = p]
   {exp coef:0} = {
            1.906450000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.736900000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.276420000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.060270000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.017910000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           15.080000000      0.03689470
            3.926000000      0.17782000
            1.233000000      0.42551300
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.26000000      1.00000000
   })
 ]
%
% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
 gallium: "6-311G*": [
  (type: [am = s]
   {exp coef:0} = {
       333800.000000000      0.00083805
        50100.000000000      0.00624660
        11510.000000000      0.03202800
         3292.000000000      0.12709000
         1089.000000000      0.39092000
          401.000000000      0.54643000
   })
  (type: [am = s]
   {exp coef:0} = {
          401.000000000      0.18078000
          159.300000000      0.62239000
           67.590000000      0.24953000
   })
  (type: [am = s]
   {exp coef:0} = {
           24.890000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
           10.680000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            3.386000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.331000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.185300000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.066210000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
         2181.000000000      0.02256500
          515.400000000      0.18363000
          164.800000000      0.85984000
   })
  (type: [am = p]
   {exp coef:0} = {
           61.400000000      0.34345000
           24.980000000      0.50561000
           10.440000000      0.26224000
   })
  (type: [am = p]
   {exp coef:0} = {
           10.440000000      0.06413000
            5.589000000      0.37884000
            2.517000000      0.61669000
   })
  (type: [am = p]
   {exp coef:0} = {
            1.053000000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.291500000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.121000000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.039900000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           67.140000000      0.03095700
           18.940000000      0.17480000
            6.426000000      0.44346000
            2.190000000      0.56702000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
            0.672500000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.16900000      1.00000000
   })
 ]
%
% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
 germanium: "6-311G*": [
  (type: [am = s]
   {exp coef:0} = {
       357500.000000000      0.00083898
        53670.000000000      0.00626350
        12300.000000000      0.03203600
         3512.000000000      0.12751000
         1161.000000000      0.39165000
          428.000000000      0.54528000
   })
  (type: [am = s]
   {exp coef:0} = {
          428.000000000      0.18160000
          170.000000000      0.62248000
           72.060000000      0.24872000
   })
  (type: [am = s]
   {exp coef:0} = {
           26.690000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
           11.500000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            3.742000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.499000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.229200000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.086750000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
         2345.000000000      0.02251400
          554.200000000      0.18335000
          177.300000000      0.86003000
   })
  (type: [am = p]
   {exp coef:0} = {
           66.130000000      0.34306000
           26.900000000      0.50652000
           11.260000000      0.26141000
   })
  (type: [am = p]
   {exp coef:0} = {
           11.260000000      0.06724600
            6.116000000      0.37238000
            2.819000000      0.61763000
   })
  (type: [am = p]
   {exp coef:0} = {
            1.211000000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.356800000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.162100000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.060840000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           74.840000000      0.03039000
           21.230000000      0.17319000
            7.297000000      0.44090000
            2.549000000      0.56532000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
            0.816500000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.22800000      1.00000000
   })
 ]
%
% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
 arsenic: "6-311G*": [
  (type: [am = s]
   {exp coef:0} = {
       381200.000000000      0.00083327
        57240.000000000      0.00621980
        13110.000000000      0.03203000
         3743.000000000      0.12729000
         1238.000000000      0.39132000
          456.300000000      0.54581000
   })
  (type: [am = s]
   {exp coef:0} = {
          456.300000000      0.18097000
          181.400000000      0.62180000
           77.070000000      0.24988000
   })
  (type: [am = s]
   {exp coef:0} = {
           28.570000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
           12.360000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            4.117000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.678000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.276100000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.110500000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
         2528.000000000      0.02227100
          597.300000000      0.18199000
          190.700000000      0.86133000
   })
  (type: [am = p]
   {exp coef:0} = {
           70.960000000      0.34338000
           28.890000000      0.50598000
           12.130000000      0.26128000
   })
  (type: [am = p]
   {exp coef:0} = {
           12.130000000      0.06853600
            6.533000000      0.38282000
            3.028000000      0.60599000
   })
  (type: [am = p]
   {exp coef:0} = {
            1.344000000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.582300000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.255800000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.086510000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           86.050000000      0.02798900
           24.490000000      0.16502000
            8.442000000      0.43736000
            2.981000000      0.57255000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
            0.979000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.26400000      1.00000000
   })
 ]
%
% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
 selenium: "6-311G*": [
  (type: [am = s]
   {exp coef:0} = {
       405400.000000000      0.00083100
        60850.000000000      0.00623310
        13910.000000000      0.03207100
         3989.000000000      0.12636000
         1324.000000000      0.38899000
          487.000000000      0.54888000
   })
  (type: [am = s]
   {exp coef:0} = {
          487.000000000      0.17963000
          193.200000000      0.62227000
           82.190000000      0.25067000
   })
  (type: [am = s]
   {exp coef:0} = {
           30.520000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
           13.250000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            4.510000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.867000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.319000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.112000000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
         2706.000000000      0.02214600
          638.600000000      0.18180000
          203.800000000      0.86155000
   })
  (type: [am = p]
   {exp coef:0} = {
           75.960000000      0.34243000
           31.020000000      0.50541000
           13.050000000      0.26237000
   })
  (type: [am = p]
   {exp coef:0} = {
           13.050000000      0.07016300
            6.986000000      0.38419000
            3.234000000      0.60368000
   })
  (type: [am = p]
   {exp coef:0} = {
            1.475000000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.727500000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.286900000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.096790000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           99.010000000      0.02559600
           28.410000000      0.15459000
            9.863000000      0.42878000
            3.514000000      0.58620000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
            1.171000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.30500000      1.00000000
   })
 ]
%
% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
 bromine: "6-311G*": [
  (type: [am = s]
   {exp coef:0} = {
       439700.000000000      0.00081300
        66030.000000000      0.00628500
        15140.000000000      0.03192000
         4317.000000000      0.12880000
         1414.000000000      0.39460000
          523.900000000      0.54130000
   })
  (type: [am = s]
   {exp coef:0} = {
          523.900000000      0.18310000
          207.700000000      0.61760000
           86.540000000      0.25380000
   })
  (type: [am = s]
   {exp coef:0} = {
           30.520000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
           12.980000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            4.412000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.862000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.393200000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.140000000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
         2957.000000000      0.02226000
          700.300000000      0.18020000
          224.600000000      0.86240000
   })
  (type: [am = p]
   {exp coef:0} = {
           82.590000000      0.34400000
           33.190000000      0.50710000
           14.200000000      0.25900000
   })
  (type: [am = p]
   {exp coef:0} = {
           14.200000000      0.07965000
            7.438000000      0.37340000
            3.526000000      0.60490000
   })
  (type: [am = p]
   {exp coef:0} = {
            1.595000000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.846200000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.318600000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.109600000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
          134.800000000      0.01831000
           36.390000000      0.13500000
           12.160000000      0.42610000
            4.341000000      0.60430000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
            1.535000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.45100000      1.00000000
   })
 ]
%
% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
 krypton: "6-311G*": [
  (type: [am = s]
   {exp coef:0} = {
       456200.000000000      0.00081110
        68460.000000000      0.00625520
        15650.000000000      0.03202200
         4500.000000000      0.12546000
         1497.000000000      0.38666000
          550.500000000      0.55188000
   })
  (type: [am = s]
   {exp coef:0} = {
          550.500000000      0.17711000
          218.200000000      0.62248000
           92.970000000      0.25279000
   })
  (type: [am = s]
   {exp coef:0} = {
           34.590000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
           15.120000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            5.346000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            2.273000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.484100000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.184900000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
         3074.000000000      0.02199800
          725.700000000      0.18102000
          231.500000000      0.86223000
   })
  (type: [am = p]
   {exp coef:0} = {
           86.450000000      0.34155000
           35.550000000      0.50255000
           15.140000000      0.26453000
   })
  (type: [am = p]
   {exp coef:0} = {
           15.140000000      0.07167000
            8.031000000      0.39708000
            3.799000000      0.58762000
   })
  (type: [am = p]
   {exp coef:0} = {
            1.849000000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.867600000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.332900000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.119900000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
          122.500000000      0.02337700
           35.370000000      0.14610000
           12.390000000      0.42230000
            4.496000000      0.59452000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
            1.546000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.39500000      1.00000000
   })
 ]
)
mpqc-2.3.1/lib/basis/6-311gSS.kv0000644001335200001440000011517410043114674015340 0ustar  cljanssusers%BASIS "6-311G**" CARTESIAN
basis:(
%Elements                             References
%--------                             ----------
%H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople,
%            J. Chem. Phys. 72, 650 (1980)
%Na - Ar:    A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980).
%K  - Ca:    J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom,
%            J. Chem. Phys. 107, 5016 (1997).
%Ga - Kr:    L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis,
%            R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995).
%I      :    M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys.
%            103, 1878 (1995)
%Elements                             References
%--------                             ----------
%H - Ar:  R. Krishnan, J.S. Binkley, R. Seeger, J.A. Pople, J. Chem. Phys. 72,
%         650 (1980)
%
%
% BASIS SET: (5s) -> [3s]
 hydrogen: "6-311G**": [
  (type: [am = s]
   {exp coef:0} = {
           33.865000000      0.02549380
            5.094790000      0.19037300
            1.158790000      0.85216100
   })
  (type: [am = s]
   {exp coef:0} = {
            0.325840000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.102741000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1p)
  (type: [am = p]
   {exp coef:0} = {
           0.75000000      1.00000000
   })
 ]
%
% BASIS SET: (5s) -> [3s]
 helium: "6-311G**": [
  (type: [am = s]
   {exp coef:0} = {
           98.124300000      0.02874520
           14.768900000      0.20806100
            3.318830000      0.83763500
   })
  (type: [am = s]
   {exp coef:0} = {
            0.874047000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.244564000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1p)
  (type: [am = p]
   {exp coef:0} = {
           0.75000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 lithium: "6-311G**": [
  (type: [am = s]
   {exp coef:0} = {
          900.460000000      0.00228704
          134.433000000      0.01763500
           30.436500000      0.08734340
            8.626390000      0.28097700
            2.483320000      0.65874100
            0.303179000      0.11871200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            4.868900000      0.09332930      0.03276610
            0.856924000      0.94304500      0.15979200
            0.243227000     -0.00279827      0.88566700
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.063507000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.024368300      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.20000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 beryllium: "6-311G**": [
  (type: [am = s]
   {exp coef:0} = {
         1682.800000000      0.00228574
          251.715000000      0.01759380
           57.411600000      0.08633150
           16.517100000      0.28183500
            4.853640000      0.64059400
            0.626863000      0.14446700
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            8.309380000      0.10862100      0.03613440
            1.740750000      0.92730100      0.21695800
            0.485816000     -0.00297169      0.84183900
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.163613000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.056728500      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.25500000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 boron: "6-311G**": [
  (type: [am = s]
   {exp coef:0} = {
         2858.890000000      0.00215375
          428.140000000      0.01658230
           97.528200000      0.08218700
           27.969300000      0.27661800
            8.215770000      0.62931600
            1.112780000      0.17377000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           13.241500000      0.11744300      0.04181000
            3.001660000      0.91800200      0.23657500
            0.912856000     -0.00265105      0.81621400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.315454000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.098856300      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.40100000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 carbon: "6-311G**": [
  (type: [am = s]
   {exp coef:0} = {
         4563.240000000      0.00196665
          682.024000000      0.01523060
          154.973000000      0.07612690
           44.455300000      0.26080100
           13.029000000      0.61646200
            1.827730000      0.22100600
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           20.964200000      0.11466000      0.04024870
            4.803310000      0.91999900      0.23759400
            1.459330000     -0.00303068      0.81585400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.483456000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.145585000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.62600000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 nitrogen: "6-311G**": [
  (type: [am = s]
   {exp coef:0} = {
         6293.480000000      0.00196979
          949.044000000      0.01496130
          218.776000000      0.07350060
           63.691600000      0.24893700
           18.828200000      0.60246000
            2.720230000      0.25620200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           30.633100000      0.11190600      0.03831190
            7.026140000      0.92166600      0.23740300
            2.112050000     -0.00256919      0.81759200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.684009000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.200878000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.91300000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 oxygen: "6-311G**": [
  (type: [am = s]
   {exp coef:0} = {
         8588.500000000      0.00189515
         1297.230000000      0.01438590
          299.296000000      0.07073200
           87.377100000      0.24000100
           25.678900000      0.59479700
            3.740040000      0.28080200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           42.117500000      0.11388900      0.03651140
            9.628370000      0.92081100      0.23715300
            2.853320000     -0.00327447      0.81970200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.905661000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.255611000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           1.29200000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 fluorine: "6-311G**": [
  (type: [am = s]
   {exp coef:0} = {
        11427.100000000      0.00180093
         1722.350000000      0.01374190
          395.746000000      0.06813340
          115.139000000      0.23332500
           33.602600000      0.58908600
            4.919010000      0.29950500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           55.444100000      0.11453600      0.03546090
           12.632300000      0.92051200      0.23745100
            3.717560000     -0.00337804      0.82045800
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.165450000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.321892000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           1.75000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,5p) -> [4s,3p]
 neon: "6-311G**": [
  (type: [am = s]
   {exp coef:0} = {
        13995.700000000      0.00183276
         2117.100000000      0.01388270
          490.425000000      0.06806870
          143.833000000      0.23132800
           41.926500000      0.58589000
            6.156840000      0.30588300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           69.121100000      0.11914900      0.03565740
           15.835000000      0.91737500      0.23947700
            4.673260000     -0.00405839      0.81846100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.457560000      1.00000000      1.00000000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.397057000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           2.30400000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p) -> [6s,5p]
 sodium: "6-311G**": [
  (type: [am = s]
   {exp coef:0} = {
        36166.400000000      0.00103200
         5372.580000000      0.00807100
         1213.210000000      0.04212900
          339.623000000      0.16978900
          109.553000000      0.51462100
           38.777300000      0.37981700
   })
  (type: [am = s]
   {exp coef:0} = {
           38.777300000      0.37476200
           14.575900000      0.57576900
            5.269930000      0.11293300
   })
  (type: [am = s]
   {exp coef:0} = {
            1.827770000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.619948000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.057240000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.024048000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          144.645000000      0.01148500
           33.907400000      0.08238300
           10.628500000      0.31965800
            3.823890000      0.70129500
   })
  (type: [am = p]
   {exp coef:0} = {
            1.444290000      0.63850600
            0.552621000      0.42536500
   })
  (type: [am = p]
   {exp coef:0} = {
            0.188720000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.046501000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.016285000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.17500000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p) -> [6s,5p]
 magnesium: "6-311G**": [
  (type: [am = s]
   {exp coef:0} = {
        43866.500000000      0.00091800
         6605.370000000      0.00704700
         1513.260000000      0.03594100
          432.317000000      0.14146100
          142.149000000      0.42676400
           51.398300000      0.49797500
   })
  (type: [am = s]
   {exp coef:0} = {
           51.398300000      0.25135500
           19.919600000      0.61867100
            8.024740000      0.18841700
   })
  (type: [am = s]
   {exp coef:0} = {
            2.508170000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.871531000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.108188000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.040130000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          193.854000000      0.01018800
           45.442000000      0.07536000
           14.186400000      0.30741900
            5.057510000      0.71757500
   })
  (type: [am = p]
   {exp coef:0} = {
            1.888610000      0.66733900
            0.722652000      0.39464900
   })
  (type: [am = p]
   {exp coef:0} = {
            0.236417000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.093358000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.034809000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.17500000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p) -> [6s,5p]
 aluminum: "6-311G**": [
  (type: [am = s]
   {exp coef:0} = {
        54866.489000000      0.00083900
         8211.766500000      0.00652700
         1866.176100000      0.03366600
          531.129340000      0.13290200
          175.117970000      0.40126600
           64.005500000      0.53133800
   })
  (type: [am = s]
   {exp coef:0} = {
           64.005500000      0.20230500
           25.292507000      0.62479000
           10.534910000      0.22743900
   })
  (type: [am = s]
   {exp coef:0} = {
            3.206711000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.152555000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.176678000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.065237000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          259.283620000      0.00944800
           61.076870000      0.07097400
           19.303237000      0.29563600
            7.010882000      0.72821900
   })
  (type: [am = p]
   {exp coef:0} = {
            2.673865000      0.64446700
            1.036596000      0.41741300
   })
  (type: [am = p]
   {exp coef:0} = {
            0.316819000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.114257000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.041397000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.32500000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p) -> [6s,5p]
 silicon: "6-311G**": [
  (type: [am = s]
   {exp coef:0} = {
        69379.230000000      0.00075700
        10354.940000000      0.00593200
         2333.879600000      0.03108800
          657.142950000      0.12496700
          214.301130000      0.38689700
           77.629168000      0.55488800
   })
  (type: [am = s]
   {exp coef:0} = {
           77.629168000      0.17788100
           30.630807000      0.62776500
           12.801295000      0.24762300
   })
  (type: [am = s]
   {exp coef:0} = {
            3.926866000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.452343000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.256234000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.094279000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          335.483190000      0.00886600
           78.900366000      0.06829900
           24.988150000      0.29095800
            9.219711000      0.73211700
   })
  (type: [am = p]
   {exp coef:0} = {
            3.621140000      0.61987900
            1.451310000      0.43914800
   })
  (type: [am = p]
   {exp coef:0} = {
            0.504977000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.186317000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.065432000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.45000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p) -> [6s,5p]
 phosphorus: "6-311G**": [
  (type: [am = s]
   {exp coef:0} = {
        77492.400000000      0.00078100
        11605.800000000      0.00606800
         2645.960000000      0.03116000
          754.976000000      0.12343100
          248.755000000      0.37820900
           91.156500000      0.56326200
   })
  (type: [am = s]
   {exp coef:0} = {
           91.156500000      0.16025500
           36.225700000      0.62764700
           15.211300000      0.26384900
   })
  (type: [am = s]
   {exp coef:0} = {
            4.794170000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.807930000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.356816000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.114783000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          384.843000000      0.00920600
           90.552100000      0.06987400
           29.133900000      0.29247000
           10.886200000      0.72810300
   })
  (type: [am = p]
   {exp coef:0} = {
            4.352590000      0.62834900
            1.777060000      0.42804400
   })
  (type: [am = p]
   {exp coef:0} = {
            0.697005000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.253532000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.068493000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.55000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p) -> [6s,5p]
 sulfur: "6-311G**": [
  (type: [am = s]
   {exp coef:0} = {
        93413.400000000      0.00074300
        13961.700000000      0.00579300
         3169.910000000      0.02995400
          902.456000000      0.11902800
          297.158000000      0.36843200
          108.702000000      0.57729900
   })
  (type: [am = s]
   {exp coef:0} = {
          108.702000000      0.14318600
           43.155300000      0.62446500
           18.107900000      0.28336600
   })
  (type: [am = s]
   {exp coef:0} = {
            5.560090000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            2.131830000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.420403000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.136045000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          495.040000000      0.00830900
          117.221000000      0.06402400
           37.774900000      0.27761400
           14.058400000      0.74507600
   })
  (type: [am = p]
   {exp coef:0} = {
            5.565740000      0.61371200
            2.262970000      0.44381800
   })
  (type: [am = p]
   {exp coef:0} = {
            0.807994000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.277460000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.077141000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.65000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p) -> [6s,5p]
 chlorine: "6-311G**": [
  (type: [am = s]
   {exp coef:0} = {
       105819.000000000      0.00073800
        15872.000000000      0.00571800
         3619.650000000      0.02949500
         1030.800000000      0.11728600
          339.908000000      0.36294900
          124.538000000      0.58414900
   })
  (type: [am = s]
   {exp coef:0} = {
          124.538000000      0.13417700
           49.513500000      0.62425000
           20.805600000      0.29175600
   })
  (type: [am = s]
   {exp coef:0} = {
            6.583460000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            2.564680000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.559763000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.183273000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          589.776000000      0.00239100
          139.849000000      0.01850400
           45.141300000      0.08137700
           16.873300000      0.22155200
            6.741100000      0.77256900
   })
  (type: [am = p]
   {exp coef:0} = {
            6.741100000     -1.57224400
            2.771520000      0.99238900
   })
  (type: [am = p]
   {exp coef:0} = {
            1.023870000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.381368000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.109437000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.75000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,9p) -> [6s,5p]
 argon: "6-311G**": [
  (type: [am = s]
   {exp coef:0} = {
       118022.380000000      0.00074700
        17683.541000000      0.00579000
         4027.765700000      0.02991900
         1145.397700000      0.11920600
          377.163750000      0.36902800
          138.159690000      0.57645900
   })
  (type: [am = s]
   {exp coef:0} = {
          138.159690000      0.14392700
           54.989117000      0.62293800
           23.170667000      0.28396400
   })
  (type: [am = s]
   {exp coef:0} = {
            7.377860000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            2.923688000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.650405000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.232825000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          663.062010000      0.00308200
          157.092810000      0.02416500
           50.231100000      0.10822300
           18.635345000      0.29419200
            7.446537000      0.68786200
   })
  (type: [am = p]
   {exp coef:0} = {
            7.446537000     -0.12144820
            3.095698000      0.16323700
   })
  (type: [am = p]
   {exp coef:0} = {
            1.106463000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.415601000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.145449000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.85000000      1.00000000
   })
 ]
%
% BASIS SET: (14s,11p,3d) -> [8s,7p,1d]
 potassium: "6-311G**": [
  (type: [am = s]
   {exp coef:0} = {
       182594.000000000      0.00022775
        27369.000000000      0.00176640
         6229.170000000      0.00919497
         1764.580000000      0.03745510
          577.051000000      0.12204500
          210.249000000      0.29899000
   })
  (type: [am = s]
   {exp coef:0} = {
           82.617800000      0.40514700
           33.233200000      0.29253200
   })
  (type: [am = s]
   {exp coef:0} = {
            8.106490000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            3.334030000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.845544000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.328216000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.036403500      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.017646300      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          891.054000000      0.00218429
          211.016000000      0.01758910
           67.671400000      0.08177750
   })
  (type: [am = p]
   {exp coef:0} = {
           25.271500000      0.24565600
           10.139000000      0.43398400
            4.201860000      0.36237700
   })
  (type: [am = p]
   {exp coef:0} = {
            1.625070000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.643770000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.246130000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.045440000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.016160000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           13.370000000      0.03160160
            3.421000000      0.15687900
            1.063000000      0.39058200
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.22900000      1.00000000
   })
 ]
%
% BASIS SET: (14s,11p,3d) -> [8s,7p,1d]
 calcium: "6-311G**": [
  (type: [am = s]
   {exp coef:0} = {
       202699.000000000      0.00022296
        30382.500000000      0.00172932
         6915.080000000      0.00900226
         1959.020000000      0.03666990
          640.936000000      0.11941000
          233.977000000      0.29182500
   })
  (type: [am = s]
   {exp coef:0} = {
           92.289200000      0.40441500
           37.254500000      0.29631300
   })
  (type: [am = s]
   {exp coef:0} = {
            9.131980000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            3.817790000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.049350000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.428660000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.062822600      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.026016200      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
         1019.760000000      0.00205986
          241.596000000      0.01665010
           77.637000000      0.07776460
   })
  (type: [am = p]
   {exp coef:0} = {
           29.115400000      0.24180600
           11.762600000      0.43257800
            4.922890000      0.36732500
   })
  (type: [am = p]
   {exp coef:0} = {
            1.906450000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.736900000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.276420000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.060270000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.017910000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           15.080000000      0.03689470
            3.926000000      0.17782000
            1.233000000      0.42551300
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.26000000      1.00000000
   })
 ]
%
% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
 gallium: "6-311G**": [
  (type: [am = s]
   {exp coef:0} = {
       333800.000000000      0.00083805
        50100.000000000      0.00624660
        11510.000000000      0.03202800
         3292.000000000      0.12709000
         1089.000000000      0.39092000
          401.000000000      0.54643000
   })
  (type: [am = s]
   {exp coef:0} = {
          401.000000000      0.18078000
          159.300000000      0.62239000
           67.590000000      0.24953000
   })
  (type: [am = s]
   {exp coef:0} = {
           24.890000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
           10.680000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            3.386000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.331000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.185300000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.066210000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
         2181.000000000      0.02256500
          515.400000000      0.18363000
          164.800000000      0.85984000
   })
  (type: [am = p]
   {exp coef:0} = {
           61.400000000      0.34345000
           24.980000000      0.50561000
           10.440000000      0.26224000
   })
  (type: [am = p]
   {exp coef:0} = {
           10.440000000      0.06413000
            5.589000000      0.37884000
            2.517000000      0.61669000
   })
  (type: [am = p]
   {exp coef:0} = {
            1.053000000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.291500000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.121000000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.039900000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           67.140000000      0.03095700
           18.940000000      0.17480000
            6.426000000      0.44346000
            2.190000000      0.56702000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
            0.672500000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.16900000      1.00000000
   })
 ]
%
% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
 germanium: "6-311G**": [
  (type: [am = s]
   {exp coef:0} = {
       357500.000000000      0.00083898
        53670.000000000      0.00626350
        12300.000000000      0.03203600
         3512.000000000      0.12751000
         1161.000000000      0.39165000
          428.000000000      0.54528000
   })
  (type: [am = s]
   {exp coef:0} = {
          428.000000000      0.18160000
          170.000000000      0.62248000
           72.060000000      0.24872000
   })
  (type: [am = s]
   {exp coef:0} = {
           26.690000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
           11.500000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            3.742000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.499000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.229200000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.086750000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
         2345.000000000      0.02251400
          554.200000000      0.18335000
          177.300000000      0.86003000
   })
  (type: [am = p]
   {exp coef:0} = {
           66.130000000      0.34306000
           26.900000000      0.50652000
           11.260000000      0.26141000
   })
  (type: [am = p]
   {exp coef:0} = {
           11.260000000      0.06724600
            6.116000000      0.37238000
            2.819000000      0.61763000
   })
  (type: [am = p]
   {exp coef:0} = {
            1.211000000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.356800000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.162100000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.060840000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           74.840000000      0.03039000
           21.230000000      0.17319000
            7.297000000      0.44090000
            2.549000000      0.56532000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
            0.816500000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.22800000      1.00000000
   })
 ]
%
% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
 arsenic: "6-311G**": [
  (type: [am = s]
   {exp coef:0} = {
       381200.000000000      0.00083327
        57240.000000000      0.00621980
        13110.000000000      0.03203000
         3743.000000000      0.12729000
         1238.000000000      0.39132000
          456.300000000      0.54581000
   })
  (type: [am = s]
   {exp coef:0} = {
          456.300000000      0.18097000
          181.400000000      0.62180000
           77.070000000      0.24988000
   })
  (type: [am = s]
   {exp coef:0} = {
           28.570000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
           12.360000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            4.117000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.678000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.276100000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.110500000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
         2528.000000000      0.02227100
          597.300000000      0.18199000
          190.700000000      0.86133000
   })
  (type: [am = p]
   {exp coef:0} = {
           70.960000000      0.34338000
           28.890000000      0.50598000
           12.130000000      0.26128000
   })
  (type: [am = p]
   {exp coef:0} = {
           12.130000000      0.06853600
            6.533000000      0.38282000
            3.028000000      0.60599000
   })
  (type: [am = p]
   {exp coef:0} = {
            1.344000000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.582300000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.255800000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.086510000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           86.050000000      0.02798900
           24.490000000      0.16502000
            8.442000000      0.43736000
            2.981000000      0.57255000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
            0.979000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.26400000      1.00000000
   })
 ]
%
% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
 selenium: "6-311G**": [
  (type: [am = s]
   {exp coef:0} = {
       405400.000000000      0.00083100
        60850.000000000      0.00623310
        13910.000000000      0.03207100
         3989.000000000      0.12636000
         1324.000000000      0.38899000
          487.000000000      0.54888000
   })
  (type: [am = s]
   {exp coef:0} = {
          487.000000000      0.17963000
          193.200000000      0.62227000
           82.190000000      0.25067000
   })
  (type: [am = s]
   {exp coef:0} = {
           30.520000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
           13.250000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            4.510000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.867000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.319000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.112000000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
         2706.000000000      0.02214600
          638.600000000      0.18180000
          203.800000000      0.86155000
   })
  (type: [am = p]
   {exp coef:0} = {
           75.960000000      0.34243000
           31.020000000      0.50541000
           13.050000000      0.26237000
   })
  (type: [am = p]
   {exp coef:0} = {
           13.050000000      0.07016300
            6.986000000      0.38419000
            3.234000000      0.60368000
   })
  (type: [am = p]
   {exp coef:0} = {
            1.475000000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.727500000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.286900000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.096790000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           99.010000000      0.02559600
           28.410000000      0.15459000
            9.863000000      0.42878000
            3.514000000      0.58620000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
            1.171000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.30500000      1.00000000
   })
 ]
%
% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
 bromine: "6-311G**": [
  (type: [am = s]
   {exp coef:0} = {
       439700.000000000      0.00081300
        66030.000000000      0.00628500
        15140.000000000      0.03192000
         4317.000000000      0.12880000
         1414.000000000      0.39460000
          523.900000000      0.54130000
   })
  (type: [am = s]
   {exp coef:0} = {
          523.900000000      0.18310000
          207.700000000      0.61760000
           86.540000000      0.25380000
   })
  (type: [am = s]
   {exp coef:0} = {
           30.520000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
           12.980000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            4.412000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.862000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.393200000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.140000000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
         2957.000000000      0.02226000
          700.300000000      0.18020000
          224.600000000      0.86240000
   })
  (type: [am = p]
   {exp coef:0} = {
           82.590000000      0.34400000
           33.190000000      0.50710000
           14.200000000      0.25900000
   })
  (type: [am = p]
   {exp coef:0} = {
           14.200000000      0.07965000
            7.438000000      0.37340000
            3.526000000      0.60490000
   })
  (type: [am = p]
   {exp coef:0} = {
            1.595000000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.846200000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.318600000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.109600000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
          134.800000000      0.01831000
           36.390000000      0.13500000
           12.160000000      0.42610000
            4.341000000      0.60430000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
            1.535000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.45100000      1.00000000
   })
 ]
%
% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
 krypton: "6-311G**": [
  (type: [am = s]
   {exp coef:0} = {
       456200.000000000      0.00081110
        68460.000000000      0.00625520
        15650.000000000      0.03202200
         4500.000000000      0.12546000
         1497.000000000      0.38666000
          550.500000000      0.55188000
   })
  (type: [am = s]
   {exp coef:0} = {
          550.500000000      0.17711000
          218.200000000      0.62248000
           92.970000000      0.25279000
   })
  (type: [am = s]
   {exp coef:0} = {
           34.590000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
           15.120000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            5.346000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            2.273000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.484100000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.184900000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
         3074.000000000      0.02199800
          725.700000000      0.18102000
          231.500000000      0.86223000
   })
  (type: [am = p]
   {exp coef:0} = {
           86.450000000      0.34155000
           35.550000000      0.50255000
           15.140000000      0.26453000
   })
  (type: [am = p]
   {exp coef:0} = {
           15.140000000      0.07167000
            8.031000000      0.39708000
            3.799000000      0.58762000
   })
  (type: [am = p]
   {exp coef:0} = {
            1.849000000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.867600000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.332900000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.119900000      1.00000000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
          122.500000000      0.02337700
           35.370000000      0.14610000
           12.390000000      0.42230000
            4.496000000      0.59452000
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
            1.546000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.39500000      1.00000000
   })
 ]
)
mpqc-2.3.1/lib/basis/6-31PPg.kv0000644001335200001440000005153410043114674015250 0ustar  cljanssusers%BASIS "6-31++G" CARTESIAN
basis:(
%Elements                             References
%--------                             ----------
% H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
%Li - Ne: 2257 (1972).  Note: Li and B come from J.D. Dill and J.A.
%         Pople, J. Chem. Phys. 62, 2921 (1975).
%Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
%         D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
%K  - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
%         109, 1223 (1998)
%**
%         Note: He and Ne are unpublished basis sets taken from the Gaussian
%         program
%Elements                             Reference
%--------                             ----------
%H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. Comp. Chem. 4, 294
%          (1983).
%
%
% BASIS SET: (4s) -> [2s]
 hydrogen: "6-31++G": [
  (type: [am = s]
   {exp coef:0} = {
           18.731137000      0.03349460
            2.825393700      0.23472695
            0.640121700      0.81375733
   })
  (type: [am = s]
   {exp coef:0} = {
            0.161277800      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse s)
  (type: [am = s]
   {exp coef:0} = {
           0.03600000      1.00000000
   })
 ]
%
% BASIS SET: (4s) -> [2s]
 helium: "6-31++G": [
  (type: [am = s]
   {exp coef:0} = {
           38.421634000      0.02376600
            5.778030000      0.15467900
            1.241774000      0.46963000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.297964000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 lithium: "6-31++G": [
  (type: [am = s]
   {exp coef:0} = {
          642.418920000      0.00214260
           96.798515000      0.01620890
           22.091121000      0.07731560
            6.201070300      0.24578600
            1.935117700      0.47018900
            0.636735800      0.34547080
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.324918400     -0.03509170      0.00894150
            0.632430600     -0.19123280      0.14100950
            0.079053400      1.08398780      0.94536370
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.035962000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.00740000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 beryllium: "6-31++G": [
  (type: [am = s]
   {exp coef:0} = {
         1264.585700000      0.00194480
          189.936810000      0.01483510
           43.159089000      0.07209060
           12.098663000      0.23715420
            3.806323200      0.46919870
            1.272890300      0.35652020
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            3.196463100     -0.11264870      0.05598020
            0.747813300     -0.22950640      0.26155060
            0.219966300      1.18691670      0.79397230
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.082309900      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.02070000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 boron: "6-31++G": [
  (type: [am = s]
   {exp coef:0} = {
         2068.882300000      0.00186630
          310.649570000      0.01425150
           70.683033000      0.06955160
           19.861080000      0.23257290
            6.299304800      0.46707870
            2.127027000      0.36343140
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            4.727971000     -0.13039380      0.07459760
            1.190337700     -0.13078890      0.30784670
            0.359411700      1.13094440      0.74345680
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.126751200      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.03150000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 carbon: "6-31++G": [
  (type: [am = s]
   {exp coef:0} = {
         3047.524900000      0.00183470
          457.369510000      0.01403730
          103.948690000      0.06884260
           29.210155000      0.23218440
            9.286663000      0.46794130
            3.163927000      0.36231200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            7.868272400     -0.11933240      0.06899910
            1.881288500     -0.16085420      0.31642400
            0.544249300      1.14345640      0.74430830
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.168714400      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.04380000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 nitrogen: "6-31++G": [
  (type: [am = s]
   {exp coef:0} = {
         4173.511000000      0.00183480
          627.457900000      0.01399500
          142.902100000      0.06858700
           40.234330000      0.23224100
           12.820210000      0.46907000
            4.390437000      0.36045500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           11.626358000     -0.11496100      0.06758000
            2.716280000     -0.16911800      0.32390700
            0.772218000      1.14585200      0.74089500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.212031300      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.06390000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 oxygen: "6-31++G": [
  (type: [am = s]
   {exp coef:0} = {
         5484.671700000      0.00183110
          825.234950000      0.01395010
          188.046960000      0.06844510
           52.964500000      0.23271430
           16.897570000      0.47019300
            5.799635300      0.35852090
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           15.539616000     -0.11077750      0.07087430
            3.599933600     -0.14802630      0.33975280
            1.013761800      1.13076700      0.72715860
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.270005800      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.08450000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 fluorine: "6-31++G": [
  (type: [am = s]
   {exp coef:0} = {
         7001.713090000      0.00181962
         1051.366090000      0.01391608
          239.285690000      0.06840532
           67.397445300      0.23318576
           21.519957300      0.47126744
            7.403101300      0.35661855
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           20.847952800     -0.10850698      0.07162872
            4.808308340     -0.14645166      0.34591210
            1.344069860      1.12868858      0.72246996
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.358151393      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.10760000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 neon: "6-31++G": [
  (type: [am = s]
   {exp coef:0} = {
         8425.851530000      0.00188435
         1268.519400000      0.01433690
          289.621414000      0.07010962
           81.859004000      0.23737327
           26.251507900      0.47300713
            9.094720510      0.34840124
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           26.532131000     -0.10711829      0.07190959
            6.101755010     -0.14616382      0.34951337
            1.696271530      1.12777350      0.71994051
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.445818700      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.13000000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 sodium: "6-31++G": [
  (type: [am = s]
   {exp coef:0} = {
         9993.200000000      0.00193770
         1499.890000000      0.01480700
          341.951000000      0.07270600
           94.679700000      0.25262900
           29.734500000      0.49324200
           10.006300000      0.31316900
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          150.963000000     -0.00354210      0.00500170
           35.587800000     -0.04395900      0.03551100
           11.168300000     -0.10975210      0.14282500
            3.902010000      0.18739800      0.33862000
            1.381770000      0.64669900      0.45157900
            0.466382000      0.30605800      0.27327100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.497966000     -0.24850300     -0.02302300
            0.084353000     -0.13170400      0.95035900
            0.066635000      1.23352000      0.05985800
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.025954400      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.00760000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 magnesium: "6-31++G": [
  (type: [am = s]
   {exp coef:0} = {
        11722.800000000      0.00197780
         1759.930000000      0.01511400
          400.846000000      0.07391100
          112.807000000      0.24919100
           35.999700000      0.48792800
           12.182800000      0.31966200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          189.180000000     -0.00323720      0.00492810
           45.211900000     -0.04100800      0.03498900
           14.356300000     -0.11260000      0.14072500
            5.138860000      0.14863300      0.33364200
            1.906520000      0.61649700      0.44494000
            0.705887000      0.36482900      0.26925400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.929340000     -0.21229000     -0.02241900
            0.269035000     -0.10798500      0.19227000
            0.117379000      1.17584000      0.84618100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.042106100      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.01460000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 aluminum: "6-31++G": [
  (type: [am = s]
   {exp coef:0} = {
        13983.100000000      0.00194267
         2098.750000000      0.01485990
          477.705000000      0.07284940
          134.360000000      0.24683000
           42.870900000      0.48725800
           14.518900000      0.32349600
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          239.668000000     -0.00292619      0.00460285
           57.441900000     -0.03740800      0.03319900
           18.285900000     -0.11448700      0.13628200
            6.599140000      0.11563500      0.33047600
            2.490490000      0.61259500      0.44914600
            0.944540000      0.39379900      0.26570400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.277900000     -0.22760600     -0.01751300
            0.397590000      0.00144583      0.24453300
            0.160095000      1.09279000      0.80493400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.055657700      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.03180000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 silicon: "6-31++G": [
  (type: [am = s]
   {exp coef:0} = {
        16115.900000000      0.00195948
         2425.580000000      0.01492880
          553.867000000      0.07284780
          156.340000000      0.24613000
           50.068300000      0.48591400
           17.017800000      0.32500200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          292.718000000     -0.00278094      0.00443826
           69.873100000     -0.03571460      0.03266790
           22.336300000     -0.11498500      0.13472100
            8.150390000      0.09356340      0.32867800
            3.134580000      0.60301700      0.44964000
            1.225430000      0.41895900      0.26137200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.727380000     -0.24463000     -0.01779510
            0.572922000      0.00431572      0.25353900
            0.222192000      1.09818000      0.80066900
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.077836900      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.03310000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 phosphorus: "6-31++G": [
  (type: [am = s]
   {exp coef:0} = {
        19413.300000000      0.00185160
         2909.420000000      0.01420620
          661.364000000      0.06999950
          185.759000000      0.24007900
           59.194300000      0.48476200
           20.031000000      0.33520000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          339.478000000     -0.00278217      0.00456462
           81.010100000     -0.03604990      0.03369360
           25.878000000     -0.11663100      0.13975500
            9.452210000      0.09683280      0.33936200
            3.665660000      0.61441800      0.45092100
            1.467460000      0.40379800      0.23858600
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.156230000     -0.25292300     -0.01776530
            0.748997000      0.03285170      0.27405800
            0.283145000      1.08125000      0.78542100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.099831700      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.03480000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 sulfur: "6-31++G": [
  (type: [am = s]
   {exp coef:0} = {
        21917.100000000      0.00186900
         3301.490000000      0.01423000
          754.146000000      0.06969600
          212.711000000      0.23848700
           67.989600000      0.48330700
           23.051500000      0.33807400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          423.735000000     -0.00237670      0.00406100
          100.710000000     -0.03169300      0.03068100
           32.159900000     -0.11331700      0.13045200
           11.807900000      0.05609000      0.32720500
            4.631100000      0.59225500      0.45285100
            1.870250000      0.45500600      0.25604200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.615840000     -0.25037400     -0.01451100
            0.922167000      0.06695700      0.31026300
            0.341287000      1.05451000      0.75448300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.117167000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.04050000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 chlorine: "6-31++G": [
  (type: [am = s]
   {exp coef:0} = {
        25180.100000000      0.00183300
         3780.350000000      0.01403400
          860.474000000      0.06909700
          242.145000000      0.23745200
           77.334900000      0.48303400
           26.247000000      0.33985600
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          491.765000000     -0.00229740      0.00398940
          116.984000000     -0.03071400      0.03031800
           37.415300000     -0.11252800      0.12988000
           13.783400000      0.04501600      0.32795100
            5.452150000      0.58935300      0.45352700
            2.225880000      0.46520600      0.25215400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            3.186490000     -0.25183000     -0.01429900
            1.144270000      0.06158900      0.32357200
            0.420377000      1.06018000      0.74350700
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.142657000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.04830000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 argon: "6-31++G": [
  (type: [am = s]
   {exp coef:0} = {
        28348.300000000      0.00182526
         4257.620000000      0.01396860
          969.857000000      0.06870730
          273.263000000      0.23620400
           87.369500000      0.48221400
           29.686700000      0.34204300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          575.891000000     -0.00215972      0.00380665
          136.816000000     -0.02907750      0.02923050
           43.809800000     -0.11082700      0.12646700
           16.209400000      0.02769990      0.32351000
            6.460840000      0.57761300      0.45489600
            2.651140000      0.48868800      0.25663000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            3.860280000     -0.25559200     -0.01591970
            1.413730000      0.03780660      0.32464600
            0.516646000      1.08056000      0.74399000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.173888000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.06000000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (22s,16p) -> [5s,4p]
 potassium: "6-31++G": [
  (type: [am = s]
   {exp coef:0} = {
        31594.420000000      0.00182801
         4744.330000000      0.01399403
         1080.419000000      0.06887129
          304.233800000      0.23697600
           97.245860000      0.48290400
           33.024950000      0.34047950
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          622.762500000     -0.00250298      0.00409464
          147.883900000     -0.03315550      0.03145199
           47.327350000     -0.12263870      0.13515580
           17.514950000      0.05353643      0.33905000
            6.922722000      0.61938600      0.46294550
            2.768277000      0.43458780      0.22426380
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           11.848020000      0.01277689     -0.01221377
            4.079211000      0.20987670     -0.00690054
            1.763481000     -0.00309527      0.20074660
            0.788927000     -0.55938840      0.42813320
            0.350387000     -0.51347600      0.39701560
            0.146344000     -0.06598035      0.11047180
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.716801000     -0.05237772      0.03164300
            0.233741000     -0.27985030     -0.04046160
            0.038675000      1.14154700      1.01202900
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.016521000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.00470000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (22s,16p) -> [5s,4p]
 calcium: "6-31++G": [
  (type: [am = s]
   {exp coef:0} = {
        35264.860000000      0.00181350
         5295.503000000      0.01388493
         1206.020000000      0.06836162
          339.683900000      0.23561880
          108.626400000      0.48206390
           36.921030000      0.34298190
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          706.309600000      0.00244823      0.00402037
          167.818700000      0.03241504      0.03100601
           53.825580000      0.12262190      0.13372790
           20.016380000     -0.04316965      0.33679830
            7.970279000     -0.61269950      0.46312810
            3.212059000     -0.44875400      0.22575320
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           14.195180000      0.01084500     -0.01289621
            4.880828000      0.20883330     -0.01025198
            2.160390000      0.03150338      0.19597810
            0.987899000     -0.55265180      0.43579330
            0.449517000     -0.54379970      0.39964520
            0.187387000     -0.06669342      0.09713636
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.032271000     -0.04439720     -0.42986210
            0.381171000     -0.32845630      0.00693583
            0.065131000      1.16301000      0.97059330
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.026010000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.00710000      1.00000000      1.00000000
   })
 ]
)
mpqc-2.3.1/lib/basis/6-31PPgS.kv0000644001335200001440000004752010043114674015373 0ustar  cljanssusers%BASIS "6-31++G*" CARTESIAN
basis:(
%Elements                             References
%--------                             ----------
% H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
%Li - Ne: 2257 (1972).  Note: Li and B come from J.D. Dill and J.A.
%         Pople, J. Chem. Phys. 62, 2921 (1975).
%Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
%         D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
%K  - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
%         109, 1223 (1998)
%**
%         Note: He and Ne are unpublished basis sets taken from the Gaussian
%         program
%Elements                             Reference
%--------                             ----------
%H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. Comp. Chem. 4, 294
%          (1983).
%Elements                             References
%--------                             ----------
%Li - Ne: P.C. Hariharan and J.A. Pople, Theoret. Chimica Acta 28, 213 (1973).
%Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J.
%         DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982).
%K  - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
%         109, 1223 (1998)
%**
%         Note: He and Ne are unpublished basis sets taken from Gaussian.
%
%
% BASIS SET: (4s) -> [2s]
 hydrogen: "6-31++G*": [
  (type: [am = s]
   {exp coef:0} = {
           18.731137000      0.03349460
            2.825393700      0.23472695
            0.640121700      0.81375733
   })
  (type: [am = s]
   {exp coef:0} = {
            0.161277800      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse s)
  (type: [am = s]
   {exp coef:0} = {
           0.03600000      1.00000000
   })
 ]
%
% BASIS SET: (4s) -> [2s]
 helium: "6-31++G*": [
  (type: [am = s]
   {exp coef:0} = {
           38.421634000      0.02376600
            5.778030000      0.15467900
            1.241774000      0.46963000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.297964000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 lithium: "6-31++G*": [
  (type: [am = s]
   {exp coef:0} = {
          642.418920000      0.00214260
           96.798515000      0.01620890
           22.091121000      0.07731560
            6.201070300      0.24578600
            1.935117700      0.47018900
            0.636735800      0.34547080
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.324918400     -0.03509170      0.00894150
            0.632430600     -0.19123280      0.14100950
            0.079053400      1.08398780      0.94536370
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.035962000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.00740000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.20000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 beryllium: "6-31++G*": [
  (type: [am = s]
   {exp coef:0} = {
         1264.585700000      0.00194480
          189.936810000      0.01483510
           43.159089000      0.07209060
           12.098663000      0.23715420
            3.806323200      0.46919870
            1.272890300      0.35652020
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            3.196463100     -0.11264870      0.05598020
            0.747813300     -0.22950640      0.26155060
            0.219966300      1.18691670      0.79397230
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.082309900      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.02070000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.40000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 boron: "6-31++G*": [
  (type: [am = s]
   {exp coef:0} = {
         2068.882300000      0.00186630
          310.649570000      0.01425150
           70.683033000      0.06955160
           19.861080000      0.23257290
            6.299304800      0.46707870
            2.127027000      0.36343140
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            4.727971000     -0.13039380      0.07459760
            1.190337700     -0.13078890      0.30784670
            0.359411700      1.13094440      0.74345680
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.126751200      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.03150000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.60000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 carbon: "6-31++G*": [
  (type: [am = s]
   {exp coef:0} = {
         3047.524900000      0.00183470
          457.369510000      0.01403730
          103.948690000      0.06884260
           29.210155000      0.23218440
            9.286663000      0.46794130
            3.163927000      0.36231200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            7.868272400     -0.11933240      0.06899910
            1.881288500     -0.16085420      0.31642400
            0.544249300      1.14345640      0.74430830
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.168714400      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.04380000      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 nitrogen: "6-31++G*": [
  (type: [am = s]
   {exp coef:0} = {
         4173.511000000      0.00183480
          627.457900000      0.01399500
          142.902100000      0.06858700
           40.234330000      0.23224100
           12.820210000      0.46907000
            4.390437000      0.36045500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           11.626358000     -0.11496100      0.06758000
            2.716280000     -0.16911800      0.32390700
            0.772218000      1.14585200      0.74089500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.212031300      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.06390000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 oxygen: "6-31++G*": [
  (type: [am = s]
   {exp coef:0} = {
         5484.671700000      0.00183110
          825.234950000      0.01395010
          188.046960000      0.06844510
           52.964500000      0.23271430
           16.897570000      0.47019300
            5.799635300      0.35852090
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           15.539616000     -0.11077750      0.07087430
            3.599933600     -0.14802630      0.33975280
            1.013761800      1.13076700      0.72715860
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.270005800      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.08450000      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 fluorine: "6-31++G*": [
  (type: [am = s]
   {exp coef:0} = {
         7001.713090000      0.00181962
         1051.366090000      0.01391608
          239.285690000      0.06840532
           67.397445300      0.23318576
           21.519957300      0.47126744
            7.403101300      0.35661855
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           20.847952800     -0.10850698      0.07162872
            4.808308340     -0.14645166      0.34591210
            1.344069860      1.12868858      0.72246996
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.358151393      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.10760000      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 neon: "6-31++G*": [
  (type: [am = s]
   {exp coef:0} = {
         8425.851530000      0.00188435
         1268.519400000      0.01433690
          289.621414000      0.07010962
           81.859004000      0.23737327
           26.251507900      0.47300713
            9.094720510      0.34840124
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           26.532131000     -0.10711829      0.07190959
            6.101755010     -0.14616382      0.34951337
            1.696271530      1.12777350      0.71994051
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.445818700      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.13000000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 sodium: "6-31++G*": [
  (type: [am = s]
   {exp coef:0} = {
         9993.200000000      0.00193770
         1499.890000000      0.01480700
          341.951000000      0.07270600
           94.679700000      0.25262900
           29.734500000      0.49324200
           10.006300000      0.31316900
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          150.963000000     -0.00354210      0.00500170
           35.587800000     -0.04395900      0.03551100
           11.168300000     -0.10975210      0.14282500
            3.902010000      0.18739800      0.33862000
            1.381770000      0.64669900      0.45157900
            0.466382000      0.30605800      0.27327100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.497966000     -0.24850300     -0.02302300
            0.084353000     -0.13170400      0.95035900
            0.066635000      1.23352000      0.05985800
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.025954400      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.00760000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.17500000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 magnesium: "6-31++G*": [
  (type: [am = s]
   {exp coef:0} = {
        11722.800000000      0.00197780
         1759.930000000      0.01511400
          400.846000000      0.07391100
          112.807000000      0.24919100
           35.999700000      0.48792800
           12.182800000      0.31966200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          189.180000000     -0.00323720      0.00492810
           45.211900000     -0.04100800      0.03498900
           14.356300000     -0.11260000      0.14072500
            5.138860000      0.14863300      0.33364200
            1.906520000      0.61649700      0.44494000
            0.705887000      0.36482900      0.26925400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.929340000     -0.21229000     -0.02241900
            0.269035000     -0.10798500      0.19227000
            0.117379000      1.17584000      0.84618100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.042106100      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.01460000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.17500000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 aluminum: "6-31++G*": [
  (type: [am = s]
   {exp coef:0} = {
        13983.100000000      0.00194267
         2098.750000000      0.01485990
          477.705000000      0.07284940
          134.360000000      0.24683000
           42.870900000      0.48725800
           14.518900000      0.32349600
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          239.668000000     -0.00292619      0.00460285
           57.441900000     -0.03740800      0.03319900
           18.285900000     -0.11448700      0.13628200
            6.599140000      0.11563500      0.33047600
            2.490490000      0.61259500      0.44914600
            0.944540000      0.39379900      0.26570400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.277900000     -0.22760600     -0.01751300
            0.397590000      0.00144583      0.24453300
            0.160095000      1.09279000      0.80493400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.055657700      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.03180000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.32500000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 silicon: "6-31++G*": [
  (type: [am = s]
   {exp coef:0} = {
        16115.900000000      0.00195948
         2425.580000000      0.01492880
          553.867000000      0.07284780
          156.340000000      0.24613000
           50.068300000      0.48591400
           17.017800000      0.32500200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          292.718000000     -0.00278094      0.00443826
           69.873100000     -0.03571460      0.03266790
           22.336300000     -0.11498500      0.13472100
            8.150390000      0.09356340      0.32867800
            3.134580000      0.60301700      0.44964000
            1.225430000      0.41895900      0.26137200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.727380000     -0.24463000     -0.01779510
            0.572922000      0.00431572      0.25353900
            0.222192000      1.09818000      0.80066900
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.077836900      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.03310000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.45000000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 phosphorus: "6-31++G*": [
  (type: [am = s]
   {exp coef:0} = {
        19413.300000000      0.00185160
         2909.420000000      0.01420620
          661.364000000      0.06999950
          185.759000000      0.24007900
           59.194300000      0.48476200
           20.031000000      0.33520000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          339.478000000     -0.00278217      0.00456462
           81.010100000     -0.03604990      0.03369360
           25.878000000     -0.11663100      0.13975500
            9.452210000      0.09683280      0.33936200
            3.665660000      0.61441800      0.45092100
            1.467460000      0.40379800      0.23858600
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.156230000     -0.25292300     -0.01776530
            0.748997000      0.03285170      0.27405800
            0.283145000      1.08125000      0.78542100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.099831700      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.03480000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.55000000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 sulfur: "6-31++G*": [
  (type: [am = s]
   {exp coef:0} = {
        21917.100000000      0.00186900
         3301.490000000      0.01423000
          754.146000000      0.06969600
          212.711000000      0.23848700
           67.989600000      0.48330700
           23.051500000      0.33807400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          423.735000000     -0.00237670      0.00406100
          100.710000000     -0.03169300      0.03068100
           32.159900000     -0.11331700      0.13045200
           11.807900000      0.05609000      0.32720500
            4.631100000      0.59225500      0.45285100
            1.870250000      0.45500600      0.25604200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.615840000     -0.25037400     -0.01451100
            0.922167000      0.06695700      0.31026300
            0.341287000      1.05451000      0.75448300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.117167000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.04050000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.65000000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 chlorine: "6-31++G*": [
  (type: [am = s]
   {exp coef:0} = {
        25180.100000000      0.00183300
         3780.350000000      0.01403400
          860.474000000      0.06909700
          242.145000000      0.23745200
           77.334900000      0.48303400
           26.247000000      0.33985600
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          491.765000000     -0.00229740      0.00398940
          116.984000000     -0.03071400      0.03031800
           37.415300000     -0.11252800      0.12988000
           13.783400000      0.04501600      0.32795100
            5.452150000      0.58935300      0.45352700
            2.225880000      0.46520600      0.25215400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            3.186490000     -0.25183000     -0.01429900
            1.144270000      0.06158900      0.32357200
            0.420377000      1.06018000      0.74350700
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.142657000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.04830000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.75000000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 argon: "6-31++G*": [
  (type: [am = s]
   {exp coef:0} = {
        28348.300000000      0.00182526
         4257.620000000      0.01396860
          969.857000000      0.06870730
          273.263000000      0.23620400
           87.369500000      0.48221400
           29.686700000      0.34204300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          575.891000000     -0.00215972      0.00380665
          136.816000000     -0.02907750      0.02923050
           43.809800000     -0.11082700      0.12646700
           16.209400000      0.02769990      0.32351000
            6.460840000      0.57761300      0.45489600
            2.651140000      0.48868800      0.25663000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            3.860280000     -0.25559200     -0.01591970
            1.413730000      0.03780660      0.32464600
            0.516646000      1.08056000      0.74399000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.173888000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.06000000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.85000000      1.00000000
   })
 ]
)
mpqc-2.3.1/lib/basis/6-31PPgSS.kv0000644001335200001440000004752610043114674015524 0ustar  cljanssusers%BASIS "6-31++G**" CARTESIAN
basis:(
%Elements                             References
%--------                             ----------
% H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
%Li - Ne: 2257 (1972).  Note: Li and B come from J.D. Dill and J.A.
%         Pople, J. Chem. Phys. 62, 2921 (1975).
%Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
%         D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
%K  - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
%         109, 1223 (1998)
%**
%         Note: He and Ne are unpublished basis sets taken from the Gaussian
%         program
%Elements                             Reference
%--------                             ----------
%H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. Comp. Chem. 4, 294
%          (1983).
%Elements                             References
%--------                             ----------
%H,Li - Ne: P.C. Hariharan and J.A. Pople, Theoret. Chimica Acta 28, 213 (1973).
%
%Na - Ar  : M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J.
%
%           DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982).
%K  - Zn:   V.A. Rassolov, J.A. Pople, M.A. Ratner, and T.L. Windus
%           J. Chem. Phys. 109, 1223 (1998)
%           Note: He and Ne are unpublished basis sets taken from Gaussian.
%
%
% BASIS SET: (4s) -> [2s]
 hydrogen: "6-31++G**": [
  (type: [am = s]
   {exp coef:0} = {
           18.731137000      0.03349460
            2.825393700      0.23472695
            0.640121700      0.81375733
   })
  (type: [am = s]
   {exp coef:0} = {
            0.161277800      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse s)
  (type: [am = s]
   {exp coef:0} = {
           0.03600000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1p)
  (type: [am = p]
   {exp coef:0} = {
           1.10000000      1.00000000
   })
 ]
%
% BASIS SET: (4s) -> [2s]
 helium: "6-31++G**": [
  (type: [am = s]
   {exp coef:0} = {
           38.421634000      0.02376600
            5.778030000      0.15467900
            1.241774000      0.46963000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.297964000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 lithium: "6-31++G**": [
  (type: [am = s]
   {exp coef:0} = {
          642.418920000      0.00214260
           96.798515000      0.01620890
           22.091121000      0.07731560
            6.201070300      0.24578600
            1.935117700      0.47018900
            0.636735800      0.34547080
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.324918400     -0.03509170      0.00894150
            0.632430600     -0.19123280      0.14100950
            0.079053400      1.08398780      0.94536370
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.035962000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.00740000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.20000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 beryllium: "6-31++G**": [
  (type: [am = s]
   {exp coef:0} = {
         1264.585700000      0.00194480
          189.936810000      0.01483510
           43.159089000      0.07209060
           12.098663000      0.23715420
            3.806323200      0.46919870
            1.272890300      0.35652020
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            3.196463100     -0.11264870      0.05598020
            0.747813300     -0.22950640      0.26155060
            0.219966300      1.18691670      0.79397230
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.082309900      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.02070000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.40000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 boron: "6-31++G**": [
  (type: [am = s]
   {exp coef:0} = {
         2068.882300000      0.00186630
          310.649570000      0.01425150
           70.683033000      0.06955160
           19.861080000      0.23257290
            6.299304800      0.46707870
            2.127027000      0.36343140
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            4.727971000     -0.13039380      0.07459760
            1.190337700     -0.13078890      0.30784670
            0.359411700      1.13094440      0.74345680
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.126751200      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.03150000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.60000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 carbon: "6-31++G**": [
  (type: [am = s]
   {exp coef:0} = {
         3047.524900000      0.00183470
          457.369510000      0.01403730
          103.948690000      0.06884260
           29.210155000      0.23218440
            9.286663000      0.46794130
            3.163927000      0.36231200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            7.868272400     -0.11933240      0.06899910
            1.881288500     -0.16085420      0.31642400
            0.544249300      1.14345640      0.74430830
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.168714400      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.04380000      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 nitrogen: "6-31++G**": [
  (type: [am = s]
   {exp coef:0} = {
         4173.511000000      0.00183480
          627.457900000      0.01399500
          142.902100000      0.06858700
           40.234330000      0.23224100
           12.820210000      0.46907000
            4.390437000      0.36045500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           11.626358000     -0.11496100      0.06758000
            2.716280000     -0.16911800      0.32390700
            0.772218000      1.14585200      0.74089500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.212031300      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.06390000      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 oxygen: "6-31++G**": [
  (type: [am = s]
   {exp coef:0} = {
         5484.671700000      0.00183110
          825.234950000      0.01395010
          188.046960000      0.06844510
           52.964500000      0.23271430
           16.897570000      0.47019300
            5.799635300      0.35852090
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           15.539616000     -0.11077750      0.07087430
            3.599933600     -0.14802630      0.33975280
            1.013761800      1.13076700      0.72715860
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.270005800      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.08450000      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 fluorine: "6-31++G**": [
  (type: [am = s]
   {exp coef:0} = {
         7001.713090000      0.00181962
         1051.366090000      0.01391608
          239.285690000      0.06840532
           67.397445300      0.23318576
           21.519957300      0.47126744
            7.403101300      0.35661855
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           20.847952800     -0.10850698      0.07162872
            4.808308340     -0.14645166      0.34591210
            1.344069860      1.12868858      0.72246996
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.358151393      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.10760000      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 neon: "6-31++G**": [
  (type: [am = s]
   {exp coef:0} = {
         8425.851530000      0.00188435
         1268.519400000      0.01433690
          289.621414000      0.07010962
           81.859004000      0.23737327
           26.251507900      0.47300713
            9.094720510      0.34840124
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           26.532131000     -0.10711829      0.07190959
            6.101755010     -0.14616382      0.34951337
            1.696271530      1.12777350      0.71994051
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.445818700      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.13000000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 sodium: "6-31++G**": [
  (type: [am = s]
   {exp coef:0} = {
         9993.200000000      0.00193770
         1499.890000000      0.01480700
          341.951000000      0.07270600
           94.679700000      0.25262900
           29.734500000      0.49324200
           10.006300000      0.31316900
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          150.963000000     -0.00354210      0.00500170
           35.587800000     -0.04395900      0.03551100
           11.168300000     -0.10975210      0.14282500
            3.902010000      0.18739800      0.33862000
            1.381770000      0.64669900      0.45157900
            0.466382000      0.30605800      0.27327100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.497966000     -0.24850300     -0.02302300
            0.084353000     -0.13170400      0.95035900
            0.066635000      1.23352000      0.05985800
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.025954400      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.00760000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.17500000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 magnesium: "6-31++G**": [
  (type: [am = s]
   {exp coef:0} = {
        11722.800000000      0.00197780
         1759.930000000      0.01511400
          400.846000000      0.07391100
          112.807000000      0.24919100
           35.999700000      0.48792800
           12.182800000      0.31966200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          189.180000000     -0.00323720      0.00492810
           45.211900000     -0.04100800      0.03498900
           14.356300000     -0.11260000      0.14072500
            5.138860000      0.14863300      0.33364200
            1.906520000      0.61649700      0.44494000
            0.705887000      0.36482900      0.26925400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.929340000     -0.21229000     -0.02241900
            0.269035000     -0.10798500      0.19227000
            0.117379000      1.17584000      0.84618100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.042106100      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.01460000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.17500000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 aluminum: "6-31++G**": [
  (type: [am = s]
   {exp coef:0} = {
        13983.100000000      0.00194267
         2098.750000000      0.01485990
          477.705000000      0.07284940
          134.360000000      0.24683000
           42.870900000      0.48725800
           14.518900000      0.32349600
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          239.668000000     -0.00292619      0.00460285
           57.441900000     -0.03740800      0.03319900
           18.285900000     -0.11448700      0.13628200
            6.599140000      0.11563500      0.33047600
            2.490490000      0.61259500      0.44914600
            0.944540000      0.39379900      0.26570400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.277900000     -0.22760600     -0.01751300
            0.397590000      0.00144583      0.24453300
            0.160095000      1.09279000      0.80493400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.055657700      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.03180000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.32500000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 silicon: "6-31++G**": [
  (type: [am = s]
   {exp coef:0} = {
        16115.900000000      0.00195948
         2425.580000000      0.01492880
          553.867000000      0.07284780
          156.340000000      0.24613000
           50.068300000      0.48591400
           17.017800000      0.32500200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          292.718000000     -0.00278094      0.00443826
           69.873100000     -0.03571460      0.03266790
           22.336300000     -0.11498500      0.13472100
            8.150390000      0.09356340      0.32867800
            3.134580000      0.60301700      0.44964000
            1.225430000      0.41895900      0.26137200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.727380000     -0.24463000     -0.01779510
            0.572922000      0.00431572      0.25353900
            0.222192000      1.09818000      0.80066900
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.077836900      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.03310000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.45000000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 phosphorus: "6-31++G**": [
  (type: [am = s]
   {exp coef:0} = {
        19413.300000000      0.00185160
         2909.420000000      0.01420620
          661.364000000      0.06999950
          185.759000000      0.24007900
           59.194300000      0.48476200
           20.031000000      0.33520000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          339.478000000     -0.00278217      0.00456462
           81.010100000     -0.03604990      0.03369360
           25.878000000     -0.11663100      0.13975500
            9.452210000      0.09683280      0.33936200
            3.665660000      0.61441800      0.45092100
            1.467460000      0.40379800      0.23858600
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.156230000     -0.25292300     -0.01776530
            0.748997000      0.03285170      0.27405800
            0.283145000      1.08125000      0.78542100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.099831700      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.03480000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.55000000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 sulfur: "6-31++G**": [
  (type: [am = s]
   {exp coef:0} = {
        21917.100000000      0.00186900
         3301.490000000      0.01423000
          754.146000000      0.06969600
          212.711000000      0.23848700
           67.989600000      0.48330700
           23.051500000      0.33807400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          423.735000000     -0.00237670      0.00406100
          100.710000000     -0.03169300      0.03068100
           32.159900000     -0.11331700      0.13045200
           11.807900000      0.05609000      0.32720500
            4.631100000      0.59225500      0.45285100
            1.870250000      0.45500600      0.25604200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.615840000     -0.25037400     -0.01451100
            0.922167000      0.06695700      0.31026300
            0.341287000      1.05451000      0.75448300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.117167000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.04050000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.65000000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 chlorine: "6-31++G**": [
  (type: [am = s]
   {exp coef:0} = {
        25180.100000000      0.00183300
         3780.350000000      0.01403400
          860.474000000      0.06909700
          242.145000000      0.23745200
           77.334900000      0.48303400
           26.247000000      0.33985600
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          491.765000000     -0.00229740      0.00398940
          116.984000000     -0.03071400      0.03031800
           37.415300000     -0.11252800      0.12988000
           13.783400000      0.04501600      0.32795100
            5.452150000      0.58935300      0.45352700
            2.225880000      0.46520600      0.25215400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            3.186490000     -0.25183000     -0.01429900
            1.144270000      0.06158900      0.32357200
            0.420377000      1.06018000      0.74350700
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.142657000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.04830000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.75000000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 argon: "6-31++G**": [
  (type: [am = s]
   {exp coef:0} = {
        28348.300000000      0.00182526
         4257.620000000      0.01396860
          969.857000000      0.06870730
          273.263000000      0.23620400
           87.369500000      0.48221400
           29.686700000      0.34204300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          575.891000000     -0.00215972      0.00380665
          136.816000000     -0.02907750      0.02923050
           43.809800000     -0.11082700      0.12646700
           16.209400000      0.02769990      0.32351000
            6.460840000      0.57761300      0.45489600
            2.651140000      0.48868800      0.25663000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            3.860280000     -0.25559200     -0.01591970
            1.413730000      0.03780660      0.32464600
            0.516646000      1.08056000      0.74399000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.173888000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.06000000      1.00000000      1.00000000
   })
 ]
)
mpqc-2.3.1/lib/basis/6-31PgS.kv0000644001335200001440000004730710043114674015256 0ustar  cljanssusers%BASIS "6-31+G*" CARTESIAN
basis:(
%Elements                             References
%--------                             ----------
% H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
%Li - Ne: 2257 (1972).  Note: Li and B come from J.D. Dill and J.A.
%         Pople, J. Chem. Phys. 62, 2921 (1975).
%Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
%         D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
%K  - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
%         109, 1223 (1998)
%**
%         Note: He and Ne are unpublished basis sets taken from the Gaussian
%         program
%Elements                             Reference
%--------                             ----------
%H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. Comp. Chem. 4, 294
%          (1983).
%Elements                             References
%--------                             ----------
%Li - Ne: P.C. Hariharan and J.A. Pople, Theoret. Chimica Acta 28, 213 (1973).
%Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J.
%         DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982).
%K  - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
%         109, 1223 (1998)
%**
%         Note: He and Ne are unpublished basis sets taken from Gaussian.
%
%
% BASIS SET: (4s) -> [2s]
 hydrogen: "6-31+G*": [
  (type: [am = s]
   {exp coef:0} = {
           18.731137000      0.03349460
            2.825393700      0.23472695
            0.640121700      0.81375733
   })
  (type: [am = s]
   {exp coef:0} = {
            0.161277800      1.00000000
   })
 ]
%
% BASIS SET: (4s) -> [2s]
 helium: "6-31+G*": [
  (type: [am = s]
   {exp coef:0} = {
           38.421634000      0.02376600
            5.778030000      0.15467900
            1.241774000      0.46963000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.297964000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 lithium: "6-31+G*": [
  (type: [am = s]
   {exp coef:0} = {
          642.418920000      0.00214260
           96.798515000      0.01620890
           22.091121000      0.07731560
            6.201070300      0.24578600
            1.935117700      0.47018900
            0.636735800      0.34547080
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.324918400     -0.03509170      0.00894150
            0.632430600     -0.19123280      0.14100950
            0.079053400      1.08398780      0.94536370
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.035962000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.00740000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.20000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 beryllium: "6-31+G*": [
  (type: [am = s]
   {exp coef:0} = {
         1264.585700000      0.00194480
          189.936810000      0.01483510
           43.159089000      0.07209060
           12.098663000      0.23715420
            3.806323200      0.46919870
            1.272890300      0.35652020
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            3.196463100     -0.11264870      0.05598020
            0.747813300     -0.22950640      0.26155060
            0.219966300      1.18691670      0.79397230
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.082309900      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.02070000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.40000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 boron: "6-31+G*": [
  (type: [am = s]
   {exp coef:0} = {
         2068.882300000      0.00186630
          310.649570000      0.01425150
           70.683033000      0.06955160
           19.861080000      0.23257290
            6.299304800      0.46707870
            2.127027000      0.36343140
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            4.727971000     -0.13039380      0.07459760
            1.190337700     -0.13078890      0.30784670
            0.359411700      1.13094440      0.74345680
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.126751200      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.03150000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.60000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 carbon: "6-31+G*": [
  (type: [am = s]
   {exp coef:0} = {
         3047.524900000      0.00183470
          457.369510000      0.01403730
          103.948690000      0.06884260
           29.210155000      0.23218440
            9.286663000      0.46794130
            3.163927000      0.36231200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            7.868272400     -0.11933240      0.06899910
            1.881288500     -0.16085420      0.31642400
            0.544249300      1.14345640      0.74430830
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.168714400      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.04380000      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 nitrogen: "6-31+G*": [
  (type: [am = s]
   {exp coef:0} = {
         4173.511000000      0.00183480
          627.457900000      0.01399500
          142.902100000      0.06858700
           40.234330000      0.23224100
           12.820210000      0.46907000
            4.390437000      0.36045500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           11.626358000     -0.11496100      0.06758000
            2.716280000     -0.16911800      0.32390700
            0.772218000      1.14585200      0.74089500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.212031300      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.06390000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 oxygen: "6-31+G*": [
  (type: [am = s]
   {exp coef:0} = {
         5484.671700000      0.00183110
          825.234950000      0.01395010
          188.046960000      0.06844510
           52.964500000      0.23271430
           16.897570000      0.47019300
            5.799635300      0.35852090
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           15.539616000     -0.11077750      0.07087430
            3.599933600     -0.14802630      0.33975280
            1.013761800      1.13076700      0.72715860
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.270005800      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.08450000      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 fluorine: "6-31+G*": [
  (type: [am = s]
   {exp coef:0} = {
         7001.713090000      0.00181962
         1051.366090000      0.01391608
          239.285690000      0.06840532
           67.397445300      0.23318576
           21.519957300      0.47126744
            7.403101300      0.35661855
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           20.847952800     -0.10850698      0.07162872
            4.808308340     -0.14645166      0.34591210
            1.344069860      1.12868858      0.72246996
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.358151393      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.10760000      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 neon: "6-31+G*": [
  (type: [am = s]
   {exp coef:0} = {
         8425.851530000      0.00188435
         1268.519400000      0.01433690
          289.621414000      0.07010962
           81.859004000      0.23737327
           26.251507900      0.47300713
            9.094720510      0.34840124
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           26.532131000     -0.10711829      0.07190959
            6.101755010     -0.14616382      0.34951337
            1.696271530      1.12777350      0.71994051
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.445818700      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.13000000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 sodium: "6-31+G*": [
  (type: [am = s]
   {exp coef:0} = {
         9993.200000000      0.00193770
         1499.890000000      0.01480700
          341.951000000      0.07270600
           94.679700000      0.25262900
           29.734500000      0.49324200
           10.006300000      0.31316900
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          150.963000000     -0.00354210      0.00500170
           35.587800000     -0.04395900      0.03551100
           11.168300000     -0.10975210      0.14282500
            3.902010000      0.18739800      0.33862000
            1.381770000      0.64669900      0.45157900
            0.466382000      0.30605800      0.27327100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.497966000     -0.24850300     -0.02302300
            0.084353000     -0.13170400      0.95035900
            0.066635000      1.23352000      0.05985800
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.025954400      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.00760000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.17500000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 magnesium: "6-31+G*": [
  (type: [am = s]
   {exp coef:0} = {
        11722.800000000      0.00197780
         1759.930000000      0.01511400
          400.846000000      0.07391100
          112.807000000      0.24919100
           35.999700000      0.48792800
           12.182800000      0.31966200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          189.180000000     -0.00323720      0.00492810
           45.211900000     -0.04100800      0.03498900
           14.356300000     -0.11260000      0.14072500
            5.138860000      0.14863300      0.33364200
            1.906520000      0.61649700      0.44494000
            0.705887000      0.36482900      0.26925400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.929340000     -0.21229000     -0.02241900
            0.269035000     -0.10798500      0.19227000
            0.117379000      1.17584000      0.84618100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.042106100      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.01460000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.17500000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 aluminum: "6-31+G*": [
  (type: [am = s]
   {exp coef:0} = {
        13983.100000000      0.00194267
         2098.750000000      0.01485990
          477.705000000      0.07284940
          134.360000000      0.24683000
           42.870900000      0.48725800
           14.518900000      0.32349600
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          239.668000000     -0.00292619      0.00460285
           57.441900000     -0.03740800      0.03319900
           18.285900000     -0.11448700      0.13628200
            6.599140000      0.11563500      0.33047600
            2.490490000      0.61259500      0.44914600
            0.944540000      0.39379900      0.26570400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.277900000     -0.22760600     -0.01751300
            0.397590000      0.00144583      0.24453300
            0.160095000      1.09279000      0.80493400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.055657700      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.03180000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.32500000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 silicon: "6-31+G*": [
  (type: [am = s]
   {exp coef:0} = {
        16115.900000000      0.00195948
         2425.580000000      0.01492880
          553.867000000      0.07284780
          156.340000000      0.24613000
           50.068300000      0.48591400
           17.017800000      0.32500200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          292.718000000     -0.00278094      0.00443826
           69.873100000     -0.03571460      0.03266790
           22.336300000     -0.11498500      0.13472100
            8.150390000      0.09356340      0.32867800
            3.134580000      0.60301700      0.44964000
            1.225430000      0.41895900      0.26137200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.727380000     -0.24463000     -0.01779510
            0.572922000      0.00431572      0.25353900
            0.222192000      1.09818000      0.80066900
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.077836900      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.03310000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.45000000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 phosphorus: "6-31+G*": [
  (type: [am = s]
   {exp coef:0} = {
        19413.300000000      0.00185160
         2909.420000000      0.01420620
          661.364000000      0.06999950
          185.759000000      0.24007900
           59.194300000      0.48476200
           20.031000000      0.33520000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          339.478000000     -0.00278217      0.00456462
           81.010100000     -0.03604990      0.03369360
           25.878000000     -0.11663100      0.13975500
            9.452210000      0.09683280      0.33936200
            3.665660000      0.61441800      0.45092100
            1.467460000      0.40379800      0.23858600
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.156230000     -0.25292300     -0.01776530
            0.748997000      0.03285170      0.27405800
            0.283145000      1.08125000      0.78542100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.099831700      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.03480000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.55000000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 sulfur: "6-31+G*": [
  (type: [am = s]
   {exp coef:0} = {
        21917.100000000      0.00186900
         3301.490000000      0.01423000
          754.146000000      0.06969600
          212.711000000      0.23848700
           67.989600000      0.48330700
           23.051500000      0.33807400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          423.735000000     -0.00237670      0.00406100
          100.710000000     -0.03169300      0.03068100
           32.159900000     -0.11331700      0.13045200
           11.807900000      0.05609000      0.32720500
            4.631100000      0.59225500      0.45285100
            1.870250000      0.45500600      0.25604200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.615840000     -0.25037400     -0.01451100
            0.922167000      0.06695700      0.31026300
            0.341287000      1.05451000      0.75448300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.117167000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.04050000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.65000000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 chlorine: "6-31+G*": [
  (type: [am = s]
   {exp coef:0} = {
        25180.100000000      0.00183300
         3780.350000000      0.01403400
          860.474000000      0.06909700
          242.145000000      0.23745200
           77.334900000      0.48303400
           26.247000000      0.33985600
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          491.765000000     -0.00229740      0.00398940
          116.984000000     -0.03071400      0.03031800
           37.415300000     -0.11252800      0.12988000
           13.783400000      0.04501600      0.32795100
            5.452150000      0.58935300      0.45352700
            2.225880000      0.46520600      0.25215400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            3.186490000     -0.25183000     -0.01429900
            1.144270000      0.06158900      0.32357200
            0.420377000      1.06018000      0.74350700
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.142657000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.04830000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.75000000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 argon: "6-31+G*": [
  (type: [am = s]
   {exp coef:0} = {
        28348.300000000      0.00182526
         4257.620000000      0.01396860
          969.857000000      0.06870730
          273.263000000      0.23620400
           87.369500000      0.48221400
           29.686700000      0.34204300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          575.891000000     -0.00215972      0.00380665
          136.816000000     -0.02907750      0.02923050
           43.809800000     -0.11082700      0.12646700
           16.209400000      0.02769990      0.32351000
            6.460840000      0.57761300      0.45489600
            2.651140000      0.48868800      0.25663000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            3.860280000     -0.25559200     -0.01591970
            1.413730000      0.03780660      0.32464600
            0.516646000      1.08056000      0.74399000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.173888000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (Diffuse sp)
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.06000000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.85000000      1.00000000
   })
 ]
)
mpqc-2.3.1/lib/basis/6-31g.kv0000644001335200001440000010535110043114674015005 0ustar  cljanssusers%BASIS "6-31G" CARTESIAN
basis:(
%Elements                             References
%--------                             ----------
% H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
%Li - Ne: 2257 (1972).  Note: Li and B come from J.D. Dill and J.A.
%         Pople, J. Chem. Phys. 62, 2921 (1975).
%Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
%         D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
%K  - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
%         109, 1223 (1998)
%**
%         Note: He and Ne are unpublished basis sets taken from the Gaussian
%         program
%
%
% BASIS SET: (4s) -> [2s]
 hydrogen: "6-31G": [
  (type: [am = s]
   {exp coef:0} = {
           18.731137000      0.03349460
            2.825393700      0.23472695
            0.640121700      0.81375733
   })
  (type: [am = s]
   {exp coef:0} = {
            0.161277800      1.00000000
   })
 ]
%
% BASIS SET: (4s) -> [2s]
 helium: "6-31G": [
  (type: [am = s]
   {exp coef:0} = {
           38.421634000      0.02376600
            5.778030000      0.15467900
            1.241774000      0.46963000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.297964000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 lithium: "6-31G": [
  (type: [am = s]
   {exp coef:0} = {
          642.418920000      0.00214260
           96.798515000      0.01620890
           22.091121000      0.07731560
            6.201070300      0.24578600
            1.935117700      0.47018900
            0.636735800      0.34547080
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.324918400     -0.03509170      0.00894150
            0.632430600     -0.19123280      0.14100950
            0.079053400      1.08398780      0.94536370
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.035962000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 beryllium: "6-31G": [
  (type: [am = s]
   {exp coef:0} = {
         1264.585700000      0.00194480
          189.936810000      0.01483510
           43.159089000      0.07209060
           12.098663000      0.23715420
            3.806323200      0.46919870
            1.272890300      0.35652020
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            3.196463100     -0.11264870      0.05598020
            0.747813300     -0.22950640      0.26155060
            0.219966300      1.18691670      0.79397230
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.082309900      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 boron: "6-31G": [
  (type: [am = s]
   {exp coef:0} = {
         2068.882300000      0.00186630
          310.649570000      0.01425150
           70.683033000      0.06955160
           19.861080000      0.23257290
            6.299304800      0.46707870
            2.127027000      0.36343140
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            4.727971000     -0.13039380      0.07459760
            1.190337700     -0.13078890      0.30784670
            0.359411700      1.13094440      0.74345680
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.126751200      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 carbon: "6-31G": [
  (type: [am = s]
   {exp coef:0} = {
         3047.524900000      0.00183470
          457.369510000      0.01403730
          103.948690000      0.06884260
           29.210155000      0.23218440
            9.286663000      0.46794130
            3.163927000      0.36231200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            7.868272400     -0.11933240      0.06899910
            1.881288500     -0.16085420      0.31642400
            0.544249300      1.14345640      0.74430830
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.168714400      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 nitrogen: "6-31G": [
  (type: [am = s]
   {exp coef:0} = {
         4173.511000000      0.00183480
          627.457900000      0.01399500
          142.902100000      0.06858700
           40.234330000      0.23224100
           12.820210000      0.46907000
            4.390437000      0.36045500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           11.626358000     -0.11496100      0.06758000
            2.716280000     -0.16911800      0.32390700
            0.772218000      1.14585200      0.74089500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.212031300      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 oxygen: "6-31G": [
  (type: [am = s]
   {exp coef:0} = {
         5484.671700000      0.00183110
          825.234950000      0.01395010
          188.046960000      0.06844510
           52.964500000      0.23271430
           16.897570000      0.47019300
            5.799635300      0.35852090
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           15.539616000     -0.11077750      0.07087430
            3.599933600     -0.14802630      0.33975280
            1.013761800      1.13076700      0.72715860
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.270005800      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 fluorine: "6-31G": [
  (type: [am = s]
   {exp coef:0} = {
         7001.713090000      0.00181962
         1051.366090000      0.01391608
          239.285690000      0.06840532
           67.397445300      0.23318576
           21.519957300      0.47126744
            7.403101300      0.35661855
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           20.847952800     -0.10850698      0.07162872
            4.808308340     -0.14645166      0.34591210
            1.344069860      1.12868858      0.72246996
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.358151393      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 neon: "6-31G": [
  (type: [am = s]
   {exp coef:0} = {
         8425.851530000      0.00188435
         1268.519400000      0.01433690
          289.621414000      0.07010962
           81.859004000      0.23737327
           26.251507900      0.47300713
            9.094720510      0.34840124
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           26.532131000     -0.10711829      0.07190959
            6.101755010     -0.14616382      0.34951337
            1.696271530      1.12777350      0.71994051
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.445818700      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 sodium: "6-31G": [
  (type: [am = s]
   {exp coef:0} = {
         9993.200000000      0.00193770
         1499.890000000      0.01480700
          341.951000000      0.07270600
           94.679700000      0.25262900
           29.734500000      0.49324200
           10.006300000      0.31316900
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          150.963000000     -0.00354210      0.00500170
           35.587800000     -0.04395900      0.03551100
           11.168300000     -0.10975210      0.14282500
            3.902010000      0.18739800      0.33862000
            1.381770000      0.64669900      0.45157900
            0.466382000      0.30605800      0.27327100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.497966000     -0.24850300     -0.02302300
            0.084353000     -0.13170400      0.95035900
            0.066635000      1.23352000      0.05985800
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.025954400      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 magnesium: "6-31G": [
  (type: [am = s]
   {exp coef:0} = {
        11722.800000000      0.00197780
         1759.930000000      0.01511400
          400.846000000      0.07391100
          112.807000000      0.24919100
           35.999700000      0.48792800
           12.182800000      0.31966200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          189.180000000     -0.00323720      0.00492810
           45.211900000     -0.04100800      0.03498900
           14.356300000     -0.11260000      0.14072500
            5.138860000      0.14863300      0.33364200
            1.906520000      0.61649700      0.44494000
            0.705887000      0.36482900      0.26925400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.929340000     -0.21229000     -0.02241900
            0.269035000     -0.10798500      0.19227000
            0.117379000      1.17584000      0.84618100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.042106100      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 aluminum: "6-31G": [
  (type: [am = s]
   {exp coef:0} = {
        13983.100000000      0.00194267
         2098.750000000      0.01485990
          477.705000000      0.07284940
          134.360000000      0.24683000
           42.870900000      0.48725800
           14.518900000      0.32349600
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          239.668000000     -0.00292619      0.00460285
           57.441900000     -0.03740800      0.03319900
           18.285900000     -0.11448700      0.13628200
            6.599140000      0.11563500      0.33047600
            2.490490000      0.61259500      0.44914600
            0.944540000      0.39379900      0.26570400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.277900000     -0.22760600     -0.01751300
            0.397590000      0.00144583      0.24453300
            0.160095000      1.09279000      0.80493400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.055657700      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 silicon: "6-31G": [
  (type: [am = s]
   {exp coef:0} = {
        16115.900000000      0.00195948
         2425.580000000      0.01492880
          553.867000000      0.07284780
          156.340000000      0.24613000
           50.068300000      0.48591400
           17.017800000      0.32500200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          292.718000000     -0.00278094      0.00443826
           69.873100000     -0.03571460      0.03266790
           22.336300000     -0.11498500      0.13472100
            8.150390000      0.09356340      0.32867800
            3.134580000      0.60301700      0.44964000
            1.225430000      0.41895900      0.26137200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.727380000     -0.24463000     -0.01779510
            0.572922000      0.00431572      0.25353900
            0.222192000      1.09818000      0.80066900
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.077836900      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 phosphorus: "6-31G": [
  (type: [am = s]
   {exp coef:0} = {
        19413.300000000      0.00185160
         2909.420000000      0.01420620
          661.364000000      0.06999950
          185.759000000      0.24007900
           59.194300000      0.48476200
           20.031000000      0.33520000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          339.478000000     -0.00278217      0.00456462
           81.010100000     -0.03604990      0.03369360
           25.878000000     -0.11663100      0.13975500
            9.452210000      0.09683280      0.33936200
            3.665660000      0.61441800      0.45092100
            1.467460000      0.40379800      0.23858600
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.156230000     -0.25292300     -0.01776530
            0.748997000      0.03285170      0.27405800
            0.283145000      1.08125000      0.78542100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.099831700      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 sulfur: "6-31G": [
  (type: [am = s]
   {exp coef:0} = {
        21917.100000000      0.00186900
         3301.490000000      0.01423000
          754.146000000      0.06969600
          212.711000000      0.23848700
           67.989600000      0.48330700
           23.051500000      0.33807400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          423.735000000     -0.00237670      0.00406100
          100.710000000     -0.03169300      0.03068100
           32.159900000     -0.11331700      0.13045200
           11.807900000      0.05609000      0.32720500
            4.631100000      0.59225500      0.45285100
            1.870250000      0.45500600      0.25604200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.615840000     -0.25037400     -0.01451100
            0.922167000      0.06695700      0.31026300
            0.341287000      1.05451000      0.75448300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.117167000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 chlorine: "6-31G": [
  (type: [am = s]
   {exp coef:0} = {
        25180.100000000      0.00183300
         3780.350000000      0.01403400
          860.474000000      0.06909700
          242.145000000      0.23745200
           77.334900000      0.48303400
           26.247000000      0.33985600
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          491.765000000     -0.00229740      0.00398940
          116.984000000     -0.03071400      0.03031800
           37.415300000     -0.11252800      0.12988000
           13.783400000      0.04501600      0.32795100
            5.452150000      0.58935300      0.45352700
            2.225880000      0.46520600      0.25215400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            3.186490000     -0.25183000     -0.01429900
            1.144270000      0.06158900      0.32357200
            0.420377000      1.06018000      0.74350700
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.142657000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 argon: "6-31G": [
  (type: [am = s]
   {exp coef:0} = {
        28348.300000000      0.00182526
         4257.620000000      0.01396860
          969.857000000      0.06870730
          273.263000000      0.23620400
           87.369500000      0.48221400
           29.686700000      0.34204300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          575.891000000     -0.00215972      0.00380665
          136.816000000     -0.02907750      0.02923050
           43.809800000     -0.11082700      0.12646700
           16.209400000      0.02769990      0.32351000
            6.460840000      0.57761300      0.45489600
            2.651140000      0.48868800      0.25663000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            3.860280000     -0.25559200     -0.01591970
            1.413730000      0.03780660      0.32464600
            0.516646000      1.08056000      0.74399000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.173888000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (22s,16p) -> [5s,4p]
 potassium: "6-31G": [
  (type: [am = s]
   {exp coef:0} = {
        31594.420000000      0.00182801
         4744.330000000      0.01399403
         1080.419000000      0.06887129
          304.233800000      0.23697600
           97.245860000      0.48290400
           33.024950000      0.34047950
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          622.762500000     -0.00250298      0.00409464
          147.883900000     -0.03315550      0.03145199
           47.327350000     -0.12263870      0.13515580
           17.514950000      0.05353643      0.33905000
            6.922722000      0.61938600      0.46294550
            2.768277000      0.43458780      0.22426380
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           11.848020000      0.01277689     -0.01221377
            4.079211000      0.20987670     -0.00690054
            1.763481000     -0.00309527      0.20074660
            0.788927000     -0.55938840      0.42813320
            0.350387000     -0.51347600      0.39701560
            0.146344000     -0.06598035      0.11047180
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.716801000     -0.05237772      0.03164300
            0.233741000     -0.27985030     -0.04046160
            0.038675000      1.14154700      1.01202900
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.016521000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (22s,16p) -> [5s,4p]
 calcium: "6-31G": [
  (type: [am = s]
   {exp coef:0} = {
        35264.860000000      0.00181350
         5295.503000000      0.01388493
         1206.020000000      0.06836162
          339.683900000      0.23561880
          108.626400000      0.48206390
           36.921030000      0.34298190
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          706.309600000      0.00244823      0.00402037
          167.818700000      0.03241504      0.03100601
           53.825580000      0.12262190      0.13372790
           20.016380000     -0.04316965      0.33679830
            7.970279000     -0.61269950      0.46312810
            3.212059000     -0.44875400      0.22575320
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           14.195180000      0.01084500     -0.01289621
            4.880828000      0.20883330     -0.01025198
            2.160390000      0.03150338      0.19597810
            0.987899000     -0.55265180      0.43579330
            0.449517000     -0.54379970      0.39964520
            0.187387000     -0.06669342      0.09713636
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.032271000     -0.04439720     -0.42986210
            0.381171000     -0.32845630      0.00693583
            0.065131000      1.16301000      0.97059330
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.026010000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
 scandium: "6-31G": [
  (type: [am = s]
   {exp coef:0} = {
        39088.980000000      0.00180326
         5869.792000000      0.01380769
         1336.910000000      0.06800396
          376.603100000      0.23470990
          120.467900000      0.48156900
           40.980320000      0.34456520
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          786.285200000      0.00245186      0.00403953
          186.887000000      0.03259579      0.03122570
           60.009350000      0.12382420      0.13498330
           22.258830000     -0.04359890      0.34247930
            8.885149000     -0.61771810      0.46231130
            3.609211000     -0.44328230      0.21775240
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           29.843550000     -0.00258630     -0.00609665
            9.542383000      0.07188424     -0.02628884
            4.056790000      0.25032600      0.05091001
            1.704703000     -0.29910030      0.37980970
            0.706234000     -0.74468180      0.51708830
            0.279536000     -0.17997760      0.18297720
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.065609000      0.06482978     -0.29384400
            0.425933000      0.32537560      0.09235323
            0.076320000     -1.17080600      0.98479300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.029594000      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           11.147010000      0.08747672
            2.821043000      0.37956350
            0.819620000      0.71803930
   })
  (type: [am = d]
   {exp coef:0} = {
            0.221468000      1.00000000
   })
 ]
%
% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
 titanium: "6-31G": [
  (type: [am = s]
   {exp coef:0} = {
        43152.950000000      0.00179187
         6479.571000000      0.01372392
         1475.675000000      0.06762830
          415.699100000      0.23376420
          133.000600000      0.48106960
           45.272220000      0.34622800
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          874.682600000      0.00243101      0.00401768
          207.978500000      0.03233027      0.03113966
           66.879180000      0.12425200      0.13490770
           24.873470000     -0.03903905      0.34316720
            9.968441000     -0.61717890      0.46257600
            4.063826000     -0.44730970      0.21546030
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           33.643630000     -0.00294036     -0.00631162
           10.875650000      0.07163103     -0.02697638
            4.628225000      0.25289150      0.05316847
            1.950126000     -0.29664010      0.38455490
            0.809452000     -0.74322150      0.51276620
            0.320474000     -0.18535200      0.18111350
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.224148000      0.06351465     -0.21120700
            0.484263000      0.31514040      0.07771998
            0.084096000     -1.16259500      0.98982140
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.032036000      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           13.690850000      0.08589418
            3.513154000      0.37846710
            1.040434000      0.71612390
   })
  (type: [am = d]
   {exp coef:0} = {
            0.286962000      1.00000000
   })
 ]
%
% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
 vanadium: "6-31G": [
  (type: [am = s]
   {exp coef:0} = {
        47354.330000000      0.00178451
         7110.787000000      0.01366754
         1619.591000000      0.06736122
          456.337900000      0.23305520
          146.060600000      0.48063160
           49.757910000      0.34748020
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          968.148400000      0.00241060      0.00399500
          230.282100000      0.03207243      0.03104061
           74.145910000      0.12459420      0.13477470
           27.641070000     -0.03482177      0.34372790
           11.114750000     -0.61673740      0.46287590
            4.543113000     -0.45098440      0.21355470
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           37.640500000     -0.00323320     -0.00649406
           12.282380000      0.07130744     -0.02753453
            5.233366000      0.25438200      0.05516284
            2.208950000     -0.29338870      0.38796720
            0.917880000     -0.74156950      0.50902580
            0.363412000     -0.19094100      0.18038400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.392781000      0.06139703     -0.18912650
            0.543913000      0.30611300      0.08005453
            0.091476000     -1.15489000      0.98773990
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.034312000      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           16.050250000      0.08599899
            4.160063000      0.38029960
            1.243265000      0.71276590
   })
  (type: [am = d]
   {exp coef:0} = {
            0.344277000      1.00000000
   })
 ]
%
% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
 chromium: "6-31G": [
  (type: [am = s]
   {exp coef:0} = {
        51789.810000000      0.00177618
         7776.849000000      0.01360476
         1771.385000000      0.06706925
          499.158800000      0.23231040
          159.798200000      0.48024100
           54.470210000      0.34876530
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
         1064.328000000      0.00239967      0.00398700
          253.213800000      0.03194886      0.03104662
           81.609240000      0.12508680      0.13505180
           30.481930000     -0.03221866      0.34488650
           12.294390000     -0.61722840      0.46285710
            5.037722000     -0.45259360      0.21104260
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           41.562910000     -0.00345422     -0.00672250
           13.676270000      0.07218428     -0.02806471
            5.844390000      0.25448200      0.05820028
            2.471609000     -0.29345340      0.39169880
            1.028308000     -0.73854550      0.50478230
            0.407250000     -0.19471570      0.17902900
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.571464000      0.05892219     -0.19301000
            0.605580000      0.29760550      0.09605620
            0.098561000     -1.14750600      0.98176090
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.036459000      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           18.419300000      0.08650816
            4.812661000      0.38266990
            1.446447000      0.70937720
   })
  (type: [am = d]
   {exp coef:0} = {
            0.400413000      1.00000000
   })
 ]
%
% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
 manganese: "6-31G": [
  (type: [am = s]
   {exp coef:0} = {
        56347.140000000      0.00177158
         8460.943000000      0.01357081
         1927.325000000      0.06690605
          543.234300000      0.23185410
          173.990500000      0.47990460
           59.360050000      0.34957370
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
         1165.412000000      0.00238875      0.00397732
          277.327600000      0.03181708      0.03103112
           89.472780000      0.12546700      0.13518940
           33.482560000     -0.02955431      0.34573870
           13.540370000     -0.61751600      0.46292050
            5.557972000     -0.45444580      0.20905920
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           45.835320000     -0.00366586     -0.00688758
           15.187770000      0.07231971     -0.02846816
            6.500710000      0.25444860      0.06031832
            2.751583000     -0.29103800      0.39389610
            1.145404000     -0.73598600      0.50137690
            0.453687000     -0.19976170      0.17922640
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.757999000      0.05628572     -0.50350240
            0.667022000      0.28974910      0.23450110
            0.105129000     -1.14065300      0.91412570
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.038418000      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           20.943550000      0.08672702
            5.510486000      0.38418830
            1.665038000      0.70690710
   })
  (type: [am = d]
   {exp coef:0} = {
            0.461733000      1.00000000
   })
 ]
%
% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
 iron: "6-31G": [
  (type: [am = s]
   {exp coef:0} = {
        61132.620000000      0.00176611
         9179.342000000      0.01353038
         2090.857000000      0.06673128
          589.247900000      0.23148230
          188.754300000      0.47970580
           64.446290000      0.35019760
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
         1259.980000000      0.00243801      0.00402802
          299.876100000      0.03224048      0.03144647
           96.849170000      0.12657240      0.13683170
           36.310200000     -0.03139902      0.34872360
           14.729960000     -0.62075930      0.46179310
            6.066075000     -0.45029140      0.20430580
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           50.434850000     -0.00387326     -0.00701713
           16.839290000      0.07196598     -0.02877660
            7.192086000      0.25565910      0.06181383
            3.053420000     -0.28828370      0.39549460
            1.273643000     -0.73428220      0.49890590
            0.504091000     -0.20493530      0.17912510
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.950316000      0.05694869     -0.45937960
            0.736721000      0.28829150      0.28521390
            0.114177000     -1.13815900      0.90764850
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.041148000      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           23.149940000      0.08876935
            6.122368000      0.38963190
            1.846601000      0.70148160
   })
  (type: [am = d]
   {exp coef:0} = {
            0.504361000      1.00000000
   })
 ]
%
% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
 cobalt: "6-31G": [
  (type: [am = s]
   {exp coef:0} = {
        66148.990000000      0.00175979
         9933.077000000      0.01348162
         2262.816000000      0.06649342
          637.915400000      0.23079390
          204.412200000      0.47929190
           69.825380000      0.35140970
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
         1378.841000000      0.00237628      0.00397149
          328.269400000      0.03167450      0.03108174
          106.094600000      0.12628880      0.13574390
           39.832750000     -0.02584552      0.34768270
           16.186220000     -0.61834910      0.46263400
            6.667788000     -0.45670080      0.20516320
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           54.523550000     -0.00399300     -0.00729077
           18.297830000      0.07409663     -0.02926027
            7.867348000      0.25420000      0.06564150
            3.340534000     -0.29216570      0.40006520
            1.393756000     -0.73187030      0.49502360
            0.551326000     -0.20407840      0.17582400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.151947000      0.05379843     -0.21654960
            0.811063000      0.27599710      0.12404880
            0.121017000     -1.12969200      0.97240640
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.043037000      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           25.593060000      0.09004748
            6.800990000      0.39317030
            2.051647000      0.69768440
   })
  (type: [am = d]
   {exp coef:0} = {
            0.555671000      1.00000000
   })
 ]
%
% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
 nickel: "6-31G": [
  (type: [am = s]
   {exp coef:0} = {
        71396.350000000      0.00175300
        10720.840000000      0.01343122
         2442.129000000      0.06627041
          688.426500000      0.23025080
          220.615300000      0.47901860
           75.393730000      0.35234440
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
         1492.532000000      0.00237071      0.00396755
          355.401300000      0.03160566      0.03109479
          114.953400000      0.12663350      0.13595170
           43.220430000     -0.02417037      0.34851360
           17.597100000     -0.61877750      0.46254980
            7.257765000     -0.45767700      0.20351860
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           59.352610000     -0.00416200     -0.00742145
           20.021810000      0.07425111     -0.02953410
            8.614561000      0.25413600      0.06731852
            3.660531000     -0.29034770      0.40166600
            1.528111000     -0.73021210      0.49266230
            0.604057000     -0.20760570      0.17568930
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.379276000      0.05157888     -0.18876630
            0.885839000      0.27076110      0.10151990
            0.128529000     -1.12477000      0.97909060
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.045195000      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           28.191470000      0.09098881
            7.523584000      0.39582080
            2.271228000      0.69471540
   })
  (type: [am = d]
   {exp coef:0} = {
            0.611603000      1.00000000
   })
 ]
%
% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
 copper: "6-31G": [
  (type: [am = s]
   {exp coef:0} = {
        76794.380000000      0.00174816
        11530.700000000      0.01339602
         2626.575000000      0.06610885
          740.490300000      0.22982650
          237.352800000      0.47876750
           81.158180000      0.35307390
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
         1610.814000000      0.00236405      0.00396331
          383.636700000      0.03153635      0.03110223
          124.173300000      0.12694520      0.13613500
           46.746780000     -0.02262840      0.34929140
           19.065690000     -0.61920800      0.46247800
            7.871567000     -0.45853930      0.20201020
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           64.457320000     -0.00433108     -0.00752373
           21.852120000      0.07412307     -0.02975687
            9.405343000      0.25421080      0.06849654
            3.999168000     -0.28748430      0.40271410
            1.670297000     -0.72914360      0.49084900
            0.659627000     -0.21139510      0.17592680
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.600088000      0.05027577     -0.17029110
            0.963094000      0.26500400      0.09310133
            0.136161000     -1.12015500      0.98143360
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.047332000      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           30.853410000      0.09199905
            8.264985000      0.39850210
            2.495332000      0.69178970
   })
  (type: [am = d]
   {exp coef:0} = {
            0.667658000      1.00000000
   })
 ]
%
% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
 zinc: "6-31G": [
  (type: [am = s]
   {exp coef:0} = {
        82400.940000000      0.00174333
        12372.550000000      0.01335966
         2818.351000000      0.06594365
          794.571700000      0.22941510
          254.723200000      0.47854530
           87.138800000      0.35377530
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
         1732.569000000      0.00236146      0.00396313
          412.714900000      0.03150177      0.03113411
          133.678000000      0.12727740      0.13639310
           50.385850000     -0.02145928      0.35012660
           20.583580000     -0.61976520      0.46231790
            8.505940000     -0.45901800      0.20049950
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           69.364920000     -0.00444010     -0.00768926
           23.620820000      0.07505253     -0.02997982
           10.184710000      0.25331110      0.07082411
            4.334082000     -0.28818970      0.40461410
            1.810918000     -0.72670520      0.48823250
            0.714841000     -0.21334390      0.17519700
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.823842000      0.04898543     -0.15867630
            1.039543000      0.25927930      0.08379327
            0.143264000     -1.11571100      0.98405470
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.049296000      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           33.707640000      0.09262648
            9.061106000      0.40029800
            2.738383000      0.68966080
   })
  (type: [am = d]
   {exp coef:0} = {
            0.730294000      1.00000000
   })
 ]
)
mpqc-2.3.1/lib/basis/6-31gS.kv0000644001335200001440000011451710043114674015134 0ustar  cljanssusers%BASIS "6-31G*" CARTESIAN
basis:(
%Elements                             References
%--------                             ----------
% H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
%Li - Ne: 2257 (1972).  Note: Li and B come from J.D. Dill and J.A.
%         Pople, J. Chem. Phys. 62, 2921 (1975).
%Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
%         D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
%K  - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
%         109, 1223 (1998)
%**
%         Note: He and Ne are unpublished basis sets taken from the Gaussian
%         program
%Elements                             References
%--------                             ----------
%Li - Ne: P.C. Hariharan and J.A. Pople, Theoret. Chimica Acta 28, 213 (1973).
%Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J.
%         DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982).
%K  - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
%         109, 1223 (1998)
%**
%         Note: He and Ne are unpublished basis sets taken from Gaussian.
%
%
% BASIS SET: (4s) -> [2s]
 hydrogen: "6-31G*": [
  (type: [am = s]
   {exp coef:0} = {
           18.731137000      0.03349460
            2.825393700      0.23472695
            0.640121700      0.81375733
   })
  (type: [am = s]
   {exp coef:0} = {
            0.161277800      1.00000000
   })
 ]
%
% BASIS SET: (4s) -> [2s]
 helium: "6-31G*": [
  (type: [am = s]
   {exp coef:0} = {
           38.421634000      0.02376600
            5.778030000      0.15467900
            1.241774000      0.46963000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.297964000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 lithium: "6-31G*": [
  (type: [am = s]
   {exp coef:0} = {
          642.418920000      0.00214260
           96.798515000      0.01620890
           22.091121000      0.07731560
            6.201070300      0.24578600
            1.935117700      0.47018900
            0.636735800      0.34547080
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.324918400     -0.03509170      0.00894150
            0.632430600     -0.19123280      0.14100950
            0.079053400      1.08398780      0.94536370
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.035962000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.20000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 beryllium: "6-31G*": [
  (type: [am = s]
   {exp coef:0} = {
         1264.585700000      0.00194480
          189.936810000      0.01483510
           43.159089000      0.07209060
           12.098663000      0.23715420
            3.806323200      0.46919870
            1.272890300      0.35652020
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            3.196463100     -0.11264870      0.05598020
            0.747813300     -0.22950640      0.26155060
            0.219966300      1.18691670      0.79397230
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.082309900      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.40000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 boron: "6-31G*": [
  (type: [am = s]
   {exp coef:0} = {
         2068.882300000      0.00186630
          310.649570000      0.01425150
           70.683033000      0.06955160
           19.861080000      0.23257290
            6.299304800      0.46707870
            2.127027000      0.36343140
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            4.727971000     -0.13039380      0.07459760
            1.190337700     -0.13078890      0.30784670
            0.359411700      1.13094440      0.74345680
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.126751200      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.60000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 carbon: "6-31G*": [
  (type: [am = s]
   {exp coef:0} = {
         3047.524900000      0.00183470
          457.369510000      0.01403730
          103.948690000      0.06884260
           29.210155000      0.23218440
            9.286663000      0.46794130
            3.163927000      0.36231200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            7.868272400     -0.11933240      0.06899910
            1.881288500     -0.16085420      0.31642400
            0.544249300      1.14345640      0.74430830
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.168714400      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 nitrogen: "6-31G*": [
  (type: [am = s]
   {exp coef:0} = {
         4173.511000000      0.00183480
          627.457900000      0.01399500
          142.902100000      0.06858700
           40.234330000      0.23224100
           12.820210000      0.46907000
            4.390437000      0.36045500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           11.626358000     -0.11496100      0.06758000
            2.716280000     -0.16911800      0.32390700
            0.772218000      1.14585200      0.74089500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.212031300      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 oxygen: "6-31G*": [
  (type: [am = s]
   {exp coef:0} = {
         5484.671700000      0.00183110
          825.234950000      0.01395010
          188.046960000      0.06844510
           52.964500000      0.23271430
           16.897570000      0.47019300
            5.799635300      0.35852090
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           15.539616000     -0.11077750      0.07087430
            3.599933600     -0.14802630      0.33975280
            1.013761800      1.13076700      0.72715860
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.270005800      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 fluorine: "6-31G*": [
  (type: [am = s]
   {exp coef:0} = {
         7001.713090000      0.00181962
         1051.366090000      0.01391608
          239.285690000      0.06840532
           67.397445300      0.23318576
           21.519957300      0.47126744
            7.403101300      0.35661855
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           20.847952800     -0.10850698      0.07162872
            4.808308340     -0.14645166      0.34591210
            1.344069860      1.12868858      0.72246996
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.358151393      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 neon: "6-31G*": [
  (type: [am = s]
   {exp coef:0} = {
         8425.851530000      0.00188435
         1268.519400000      0.01433690
          289.621414000      0.07010962
           81.859004000      0.23737327
           26.251507900      0.47300713
            9.094720510      0.34840124
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           26.532131000     -0.10711829      0.07190959
            6.101755010     -0.14616382      0.34951337
            1.696271530      1.12777350      0.71994051
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.445818700      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 sodium: "6-31G*": [
  (type: [am = s]
   {exp coef:0} = {
         9993.200000000      0.00193770
         1499.890000000      0.01480700
          341.951000000      0.07270600
           94.679700000      0.25262900
           29.734500000      0.49324200
           10.006300000      0.31316900
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          150.963000000     -0.00354210      0.00500170
           35.587800000     -0.04395900      0.03551100
           11.168300000     -0.10975210      0.14282500
            3.902010000      0.18739800      0.33862000
            1.381770000      0.64669900      0.45157900
            0.466382000      0.30605800      0.27327100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.497966000     -0.24850300     -0.02302300
            0.084353000     -0.13170400      0.95035900
            0.066635000      1.23352000      0.05985800
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.025954400      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.17500000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 magnesium: "6-31G*": [
  (type: [am = s]
   {exp coef:0} = {
        11722.800000000      0.00197780
         1759.930000000      0.01511400
          400.846000000      0.07391100
          112.807000000      0.24919100
           35.999700000      0.48792800
           12.182800000      0.31966200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          189.180000000     -0.00323720      0.00492810
           45.211900000     -0.04100800      0.03498900
           14.356300000     -0.11260000      0.14072500
            5.138860000      0.14863300      0.33364200
            1.906520000      0.61649700      0.44494000
            0.705887000      0.36482900      0.26925400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.929340000     -0.21229000     -0.02241900
            0.269035000     -0.10798500      0.19227000
            0.117379000      1.17584000      0.84618100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.042106100      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.17500000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 aluminum: "6-31G*": [
  (type: [am = s]
   {exp coef:0} = {
        13983.100000000      0.00194267
         2098.750000000      0.01485990
          477.705000000      0.07284940
          134.360000000      0.24683000
           42.870900000      0.48725800
           14.518900000      0.32349600
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          239.668000000     -0.00292619      0.00460285
           57.441900000     -0.03740800      0.03319900
           18.285900000     -0.11448700      0.13628200
            6.599140000      0.11563500      0.33047600
            2.490490000      0.61259500      0.44914600
            0.944540000      0.39379900      0.26570400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.277900000     -0.22760600     -0.01751300
            0.397590000      0.00144583      0.24453300
            0.160095000      1.09279000      0.80493400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.055657700      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.32500000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 silicon: "6-31G*": [
  (type: [am = s]
   {exp coef:0} = {
        16115.900000000      0.00195948
         2425.580000000      0.01492880
          553.867000000      0.07284780
          156.340000000      0.24613000
           50.068300000      0.48591400
           17.017800000      0.32500200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          292.718000000     -0.00278094      0.00443826
           69.873100000     -0.03571460      0.03266790
           22.336300000     -0.11498500      0.13472100
            8.150390000      0.09356340      0.32867800
            3.134580000      0.60301700      0.44964000
            1.225430000      0.41895900      0.26137200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.727380000     -0.24463000     -0.01779510
            0.572922000      0.00431572      0.25353900
            0.222192000      1.09818000      0.80066900
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.077836900      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.45000000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 phosphorus: "6-31G*": [
  (type: [am = s]
   {exp coef:0} = {
        19413.300000000      0.00185160
         2909.420000000      0.01420620
          661.364000000      0.06999950
          185.759000000      0.24007900
           59.194300000      0.48476200
           20.031000000      0.33520000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          339.478000000     -0.00278217      0.00456462
           81.010100000     -0.03604990      0.03369360
           25.878000000     -0.11663100      0.13975500
            9.452210000      0.09683280      0.33936200
            3.665660000      0.61441800      0.45092100
            1.467460000      0.40379800      0.23858600
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.156230000     -0.25292300     -0.01776530
            0.748997000      0.03285170      0.27405800
            0.283145000      1.08125000      0.78542100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.099831700      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.55000000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 sulfur: "6-31G*": [
  (type: [am = s]
   {exp coef:0} = {
        21917.100000000      0.00186900
         3301.490000000      0.01423000
          754.146000000      0.06969600
          212.711000000      0.23848700
           67.989600000      0.48330700
           23.051500000      0.33807400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          423.735000000     -0.00237670      0.00406100
          100.710000000     -0.03169300      0.03068100
           32.159900000     -0.11331700      0.13045200
           11.807900000      0.05609000      0.32720500
            4.631100000      0.59225500      0.45285100
            1.870250000      0.45500600      0.25604200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.615840000     -0.25037400     -0.01451100
            0.922167000      0.06695700      0.31026300
            0.341287000      1.05451000      0.75448300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.117167000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.65000000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 chlorine: "6-31G*": [
  (type: [am = s]
   {exp coef:0} = {
        25180.100000000      0.00183300
         3780.350000000      0.01403400
          860.474000000      0.06909700
          242.145000000      0.23745200
           77.334900000      0.48303400
           26.247000000      0.33985600
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          491.765000000     -0.00229740      0.00398940
          116.984000000     -0.03071400      0.03031800
           37.415300000     -0.11252800      0.12988000
           13.783400000      0.04501600      0.32795100
            5.452150000      0.58935300      0.45352700
            2.225880000      0.46520600      0.25215400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            3.186490000     -0.25183000     -0.01429900
            1.144270000      0.06158900      0.32357200
            0.420377000      1.06018000      0.74350700
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.142657000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.75000000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 argon: "6-31G*": [
  (type: [am = s]
   {exp coef:0} = {
        28348.300000000      0.00182526
         4257.620000000      0.01396860
          969.857000000      0.06870730
          273.263000000      0.23620400
           87.369500000      0.48221400
           29.686700000      0.34204300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          575.891000000     -0.00215972      0.00380665
          136.816000000     -0.02907750      0.02923050
           43.809800000     -0.11082700      0.12646700
           16.209400000      0.02769990      0.32351000
            6.460840000      0.57761300      0.45489600
            2.651140000      0.48868800      0.25663000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            3.860280000     -0.25559200     -0.01591970
            1.413730000      0.03780660      0.32464600
            0.516646000      1.08056000      0.74399000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.173888000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.85000000      1.00000000
   })
 ]
%
% BASIS SET: (22s,16p) -> [5s,4p]
 potassium: "6-31G*": [
  (type: [am = s]
   {exp coef:0} = {
        31594.420000000      0.00182801
         4744.330000000      0.01399403
         1080.419000000      0.06887129
          304.233800000      0.23697600
           97.245860000      0.48290400
           33.024950000      0.34047950
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          622.762500000     -0.00250298      0.00409464
          147.883900000     -0.03315550      0.03145199
           47.327350000     -0.12263870      0.13515580
           17.514950000      0.05353643      0.33905000
            6.922722000      0.61938600      0.46294550
            2.768277000      0.43458780      0.22426380
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           11.848020000      0.01277689     -0.01221377
            4.079211000      0.20987670     -0.00690054
            1.763481000     -0.00309527      0.20074660
            0.788927000     -0.55938840      0.42813320
            0.350387000     -0.51347600      0.39701560
            0.146344000     -0.06598035      0.11047180
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.716801000     -0.05237772      0.03164300
            0.233741000     -0.27985030     -0.04046160
            0.038675000      1.14154700      1.01202900
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.016521000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.20000000      1.00000000
   })
 ]
%
% BASIS SET: (22s,16p) -> [5s,4p]
 calcium: "6-31G*": [
  (type: [am = s]
   {exp coef:0} = {
        35264.860000000      0.00181350
         5295.503000000      0.01388493
         1206.020000000      0.06836162
          339.683900000      0.23561880
          108.626400000      0.48206390
           36.921030000      0.34298190
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          706.309600000      0.00244823      0.00402037
          167.818700000      0.03241504      0.03100601
           53.825580000      0.12262190      0.13372790
           20.016380000     -0.04316965      0.33679830
            7.970279000     -0.61269950      0.46312810
            3.212059000     -0.44875400      0.22575320
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           14.195180000      0.01084500     -0.01289621
            4.880828000      0.20883330     -0.01025198
            2.160390000      0.03150338      0.19597810
            0.987899000     -0.55265180      0.43579330
            0.449517000     -0.54379970      0.39964520
            0.187387000     -0.06669342      0.09713636
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.032271000     -0.04439720     -0.42986210
            0.381171000     -0.32845630      0.00693583
            0.065131000      1.16301000      0.97059330
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.026010000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.20000000      1.00000000
   })
 ]
%
% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
 scandium: "6-31G*": [
  (type: [am = s]
   {exp coef:0} = {
        39088.980000000      0.00180326
         5869.792000000      0.01380769
         1336.910000000      0.06800396
          376.603100000      0.23470990
          120.467900000      0.48156900
           40.980320000      0.34456520
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          786.285200000      0.00245186      0.00403953
          186.887000000      0.03259579      0.03122570
           60.009350000      0.12382420      0.13498330
           22.258830000     -0.04359890      0.34247930
            8.885149000     -0.61771810      0.46231130
            3.609211000     -0.44328230      0.21775240
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           29.843550000     -0.00258630     -0.00609665
            9.542383000      0.07188424     -0.02628884
            4.056790000      0.25032600      0.05091001
            1.704703000     -0.29910030      0.37980970
            0.706234000     -0.74468180      0.51708830
            0.279536000     -0.17997760      0.18297720
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.065609000      0.06482978     -0.29384400
            0.425933000      0.32537560      0.09235323
            0.076320000     -1.17080600      0.98479300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.029594000      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           11.147010000      0.08747672
            2.821043000      0.37956350
            0.819620000      0.71803930
   })
  (type: [am = d]
   {exp coef:0} = {
            0.221468000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1f)
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
 titanium: "6-31G*": [
  (type: [am = s]
   {exp coef:0} = {
        43152.950000000      0.00179187
         6479.571000000      0.01372392
         1475.675000000      0.06762830
          415.699100000      0.23376420
          133.000600000      0.48106960
           45.272220000      0.34622800
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          874.682600000      0.00243101      0.00401768
          207.978500000      0.03233027      0.03113966
           66.879180000      0.12425200      0.13490770
           24.873470000     -0.03903905      0.34316720
            9.968441000     -0.61717890      0.46257600
            4.063826000     -0.44730970      0.21546030
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           33.643630000     -0.00294036     -0.00631162
           10.875650000      0.07163103     -0.02697638
            4.628225000      0.25289150      0.05316847
            1.950126000     -0.29664010      0.38455490
            0.809452000     -0.74322150      0.51276620
            0.320474000     -0.18535200      0.18111350
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.224148000      0.06351465     -0.21120700
            0.484263000      0.31514040      0.07771998
            0.084096000     -1.16259500      0.98982140
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.032036000      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           13.690850000      0.08589418
            3.513154000      0.37846710
            1.040434000      0.71612390
   })
  (type: [am = d]
   {exp coef:0} = {
            0.286962000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1f)
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
 vanadium: "6-31G*": [
  (type: [am = s]
   {exp coef:0} = {
        47354.330000000      0.00178451
         7110.787000000      0.01366754
         1619.591000000      0.06736122
          456.337900000      0.23305520
          146.060600000      0.48063160
           49.757910000      0.34748020
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          968.148400000      0.00241060      0.00399500
          230.282100000      0.03207243      0.03104061
           74.145910000      0.12459420      0.13477470
           27.641070000     -0.03482177      0.34372790
           11.114750000     -0.61673740      0.46287590
            4.543113000     -0.45098440      0.21355470
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           37.640500000     -0.00323320     -0.00649406
           12.282380000      0.07130744     -0.02753453
            5.233366000      0.25438200      0.05516284
            2.208950000     -0.29338870      0.38796720
            0.917880000     -0.74156950      0.50902580
            0.363412000     -0.19094100      0.18038400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.392781000      0.06139703     -0.18912650
            0.543913000      0.30611300      0.08005453
            0.091476000     -1.15489000      0.98773990
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.034312000      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           16.050250000      0.08599899
            4.160063000      0.38029960
            1.243265000      0.71276590
   })
  (type: [am = d]
   {exp coef:0} = {
            0.344277000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1f)
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
 chromium: "6-31G*": [
  (type: [am = s]
   {exp coef:0} = {
        51789.810000000      0.00177618
         7776.849000000      0.01360476
         1771.385000000      0.06706925
          499.158800000      0.23231040
          159.798200000      0.48024100
           54.470210000      0.34876530
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
         1064.328000000      0.00239967      0.00398700
          253.213800000      0.03194886      0.03104662
           81.609240000      0.12508680      0.13505180
           30.481930000     -0.03221866      0.34488650
           12.294390000     -0.61722840      0.46285710
            5.037722000     -0.45259360      0.21104260
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           41.562910000     -0.00345422     -0.00672250
           13.676270000      0.07218428     -0.02806471
            5.844390000      0.25448200      0.05820028
            2.471609000     -0.29345340      0.39169880
            1.028308000     -0.73854550      0.50478230
            0.407250000     -0.19471570      0.17902900
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.571464000      0.05892219     -0.19301000
            0.605580000      0.29760550      0.09605620
            0.098561000     -1.14750600      0.98176090
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.036459000      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           18.419300000      0.08650816
            4.812661000      0.38266990
            1.446447000      0.70937720
   })
  (type: [am = d]
   {exp coef:0} = {
            0.400413000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1f)
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
 manganese: "6-31G*": [
  (type: [am = s]
   {exp coef:0} = {
        56347.140000000      0.00177158
         8460.943000000      0.01357081
         1927.325000000      0.06690605
          543.234300000      0.23185410
          173.990500000      0.47990460
           59.360050000      0.34957370
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
         1165.412000000      0.00238875      0.00397732
          277.327600000      0.03181708      0.03103112
           89.472780000      0.12546700      0.13518940
           33.482560000     -0.02955431      0.34573870
           13.540370000     -0.61751600      0.46292050
            5.557972000     -0.45444580      0.20905920
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           45.835320000     -0.00366586     -0.00688758
           15.187770000      0.07231971     -0.02846816
            6.500710000      0.25444860      0.06031832
            2.751583000     -0.29103800      0.39389610
            1.145404000     -0.73598600      0.50137690
            0.453687000     -0.19976170      0.17922640
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.757999000      0.05628572     -0.50350240
            0.667022000      0.28974910      0.23450110
            0.105129000     -1.14065300      0.91412570
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.038418000      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           20.943550000      0.08672702
            5.510486000      0.38418830
            1.665038000      0.70690710
   })
  (type: [am = d]
   {exp coef:0} = {
            0.461733000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1f)
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
 iron: "6-31G*": [
  (type: [am = s]
   {exp coef:0} = {
        61132.620000000      0.00176611
         9179.342000000      0.01353038
         2090.857000000      0.06673128
          589.247900000      0.23148230
          188.754300000      0.47970580
           64.446290000      0.35019760
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
         1259.980000000      0.00243801      0.00402802
          299.876100000      0.03224048      0.03144647
           96.849170000      0.12657240      0.13683170
           36.310200000     -0.03139902      0.34872360
           14.729960000     -0.62075930      0.46179310
            6.066075000     -0.45029140      0.20430580
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           50.434850000     -0.00387326     -0.00701713
           16.839290000      0.07196598     -0.02877660
            7.192086000      0.25565910      0.06181383
            3.053420000     -0.28828370      0.39549460
            1.273643000     -0.73428220      0.49890590
            0.504091000     -0.20493530      0.17912510
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.950316000      0.05694869     -0.45937960
            0.736721000      0.28829150      0.28521390
            0.114177000     -1.13815900      0.90764850
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.041148000      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           23.149940000      0.08876935
            6.122368000      0.38963190
            1.846601000      0.70148160
   })
  (type: [am = d]
   {exp coef:0} = {
            0.504361000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1f)
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
 cobalt: "6-31G*": [
  (type: [am = s]
   {exp coef:0} = {
        66148.990000000      0.00175979
         9933.077000000      0.01348162
         2262.816000000      0.06649342
          637.915400000      0.23079390
          204.412200000      0.47929190
           69.825380000      0.35140970
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
         1378.841000000      0.00237628      0.00397149
          328.269400000      0.03167450      0.03108174
          106.094600000      0.12628880      0.13574390
           39.832750000     -0.02584552      0.34768270
           16.186220000     -0.61834910      0.46263400
            6.667788000     -0.45670080      0.20516320
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           54.523550000     -0.00399300     -0.00729077
           18.297830000      0.07409663     -0.02926027
            7.867348000      0.25420000      0.06564150
            3.340534000     -0.29216570      0.40006520
            1.393756000     -0.73187030      0.49502360
            0.551326000     -0.20407840      0.17582400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.151947000      0.05379843     -0.21654960
            0.811063000      0.27599710      0.12404880
            0.121017000     -1.12969200      0.97240640
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.043037000      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           25.593060000      0.09004748
            6.800990000      0.39317030
            2.051647000      0.69768440
   })
  (type: [am = d]
   {exp coef:0} = {
            0.555671000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1f)
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
 nickel: "6-31G*": [
  (type: [am = s]
   {exp coef:0} = {
        71396.350000000      0.00175300
        10720.840000000      0.01343122
         2442.129000000      0.06627041
          688.426500000      0.23025080
          220.615300000      0.47901860
           75.393730000      0.35234440
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
         1492.532000000      0.00237071      0.00396755
          355.401300000      0.03160566      0.03109479
          114.953400000      0.12663350      0.13595170
           43.220430000     -0.02417037      0.34851360
           17.597100000     -0.61877750      0.46254980
            7.257765000     -0.45767700      0.20351860
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           59.352610000     -0.00416200     -0.00742145
           20.021810000      0.07425111     -0.02953410
            8.614561000      0.25413600      0.06731852
            3.660531000     -0.29034770      0.40166600
            1.528111000     -0.73021210      0.49266230
            0.604057000     -0.20760570      0.17568930
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.379276000      0.05157888     -0.18876630
            0.885839000      0.27076110      0.10151990
            0.128529000     -1.12477000      0.97909060
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.045195000      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           28.191470000      0.09098881
            7.523584000      0.39582080
            2.271228000      0.69471540
   })
  (type: [am = d]
   {exp coef:0} = {
            0.611603000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1f)
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
 copper: "6-31G*": [
  (type: [am = s]
   {exp coef:0} = {
        76794.380000000      0.00174816
        11530.700000000      0.01339602
         2626.575000000      0.06610885
          740.490300000      0.22982650
          237.352800000      0.47876750
           81.158180000      0.35307390
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
         1610.814000000      0.00236405      0.00396331
          383.636700000      0.03153635      0.03110223
          124.173300000      0.12694520      0.13613500
           46.746780000     -0.02262840      0.34929140
           19.065690000     -0.61920800      0.46247800
            7.871567000     -0.45853930      0.20201020
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           64.457320000     -0.00433108     -0.00752373
           21.852120000      0.07412307     -0.02975687
            9.405343000      0.25421080      0.06849654
            3.999168000     -0.28748430      0.40271410
            1.670297000     -0.72914360      0.49084900
            0.659627000     -0.21139510      0.17592680
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.600088000      0.05027577     -0.17029110
            0.963094000      0.26500400      0.09310133
            0.136161000     -1.12015500      0.98143360
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.047332000      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           30.853410000      0.09199905
            8.264985000      0.39850210
            2.495332000      0.69178970
   })
  (type: [am = d]
   {exp coef:0} = {
            0.667658000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1f)
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
 zinc: "6-31G*": [
  (type: [am = s]
   {exp coef:0} = {
        82400.940000000      0.00174333
        12372.550000000      0.01335966
         2818.351000000      0.06594365
          794.571700000      0.22941510
          254.723200000      0.47854530
           87.138800000      0.35377530
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
         1732.569000000      0.00236146      0.00396313
          412.714900000      0.03150177      0.03113411
          133.678000000      0.12727740      0.13639310
           50.385850000     -0.02145928      0.35012660
           20.583580000     -0.61976520      0.46231790
            8.505940000     -0.45901800      0.20049950
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           69.364920000     -0.00444010     -0.00768926
           23.620820000      0.07505253     -0.02997982
           10.184710000      0.25331110      0.07082411
            4.334082000     -0.28818970      0.40461410
            1.810918000     -0.72670520      0.48823250
            0.714841000     -0.21334390      0.17519700
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.823842000      0.04898543     -0.15867630
            1.039543000      0.25927930      0.08379327
            0.143264000     -1.11571100      0.98405470
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.049296000      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           33.707640000      0.09262648
            9.061106000      0.40029800
            2.738383000      0.68966080
   })
  (type: [am = d]
   {exp coef:0} = {
            0.730294000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1f)
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
)
mpqc-2.3.1/lib/basis/6-31gSS.kv0000644001335200001440000011507710043114674015261 0ustar  cljanssusers%BASIS "6-31G**" CARTESIAN
basis:(
%Elements                             References
%--------                             ----------
% H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
%Li - Ne: 2257 (1972).  Note: Li and B come from J.D. Dill and J.A.
%         Pople, J. Chem. Phys. 62, 2921 (1975).
%Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
%         D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
%K  - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
%         109, 1223 (1998)
%**
%         Note: He and Ne are unpublished basis sets taken from the Gaussian
%         program
%Elements                             References
%--------                             ----------
%H,Li - Ne: P.C. Hariharan and J.A. Pople, Theoret. Chimica Acta 28, 213 (1973).
%
%Na - Ar  : M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J.
%
%           DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982).
%K  - Zn:   V.A. Rassolov, J.A. Pople, M.A. Ratner, and T.L. Windus
%           J. Chem. Phys. 109, 1223 (1998)
%           Note: He and Ne are unpublished basis sets taken from Gaussian.
%
%
% BASIS SET: (4s) -> [2s]
 hydrogen: "6-31G**": [
  (type: [am = s]
   {exp coef:0} = {
           18.731137000      0.03349460
            2.825393700      0.23472695
            0.640121700      0.81375733
   })
  (type: [am = s]
   {exp coef:0} = {
            0.161277800      1.00000000
   })
% AUGMENTING FUNCTIONS: (1p)
  (type: [am = p]
   {exp coef:0} = {
           1.10000000      1.00000000
   })
 ]
%
% BASIS SET: (4s) -> [2s]
 helium: "6-31G**": [
  (type: [am = s]
   {exp coef:0} = {
           38.421634000      0.02376600
            5.778030000      0.15467900
            1.241774000      0.46963000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.297964000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1p)
  (type: [am = p]
   {exp coef:0} = {
           1.10000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 lithium: "6-31G**": [
  (type: [am = s]
   {exp coef:0} = {
          642.418920000      0.00214260
           96.798515000      0.01620890
           22.091121000      0.07731560
            6.201070300      0.24578600
            1.935117700      0.47018900
            0.636735800      0.34547080
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.324918400     -0.03509170      0.00894150
            0.632430600     -0.19123280      0.14100950
            0.079053400      1.08398780      0.94536370
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.035962000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.20000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 beryllium: "6-31G**": [
  (type: [am = s]
   {exp coef:0} = {
         1264.585700000      0.00194480
          189.936810000      0.01483510
           43.159089000      0.07209060
           12.098663000      0.23715420
            3.806323200      0.46919870
            1.272890300      0.35652020
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            3.196463100     -0.11264870      0.05598020
            0.747813300     -0.22950640      0.26155060
            0.219966300      1.18691670      0.79397230
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.082309900      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.40000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 boron: "6-31G**": [
  (type: [am = s]
   {exp coef:0} = {
         2068.882300000      0.00186630
          310.649570000      0.01425150
           70.683033000      0.06955160
           19.861080000      0.23257290
            6.299304800      0.46707870
            2.127027000      0.36343140
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            4.727971000     -0.13039380      0.07459760
            1.190337700     -0.13078890      0.30784670
            0.359411700      1.13094440      0.74345680
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.126751200      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.60000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 carbon: "6-31G**": [
  (type: [am = s]
   {exp coef:0} = {
         3047.524900000      0.00183470
          457.369510000      0.01403730
          103.948690000      0.06884260
           29.210155000      0.23218440
            9.286663000      0.46794130
            3.163927000      0.36231200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            7.868272400     -0.11933240      0.06899910
            1.881288500     -0.16085420      0.31642400
            0.544249300      1.14345640      0.74430830
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.168714400      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 nitrogen: "6-31G**": [
  (type: [am = s]
   {exp coef:0} = {
         4173.511000000      0.00183480
          627.457900000      0.01399500
          142.902100000      0.06858700
           40.234330000      0.23224100
           12.820210000      0.46907000
            4.390437000      0.36045500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           11.626358000     -0.11496100      0.06758000
            2.716280000     -0.16911800      0.32390700
            0.772218000      1.14585200      0.74089500
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.212031300      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 oxygen: "6-31G**": [
  (type: [am = s]
   {exp coef:0} = {
         5484.671700000      0.00183110
          825.234950000      0.01395010
          188.046960000      0.06844510
           52.964500000      0.23271430
           16.897570000      0.47019300
            5.799635300      0.35852090
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           15.539616000     -0.11077750      0.07087430
            3.599933600     -0.14802630      0.33975280
            1.013761800      1.13076700      0.72715860
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.270005800      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 fluorine: "6-31G**": [
  (type: [am = s]
   {exp coef:0} = {
         7001.713090000      0.00181962
         1051.366090000      0.01391608
          239.285690000      0.06840532
           67.397445300      0.23318576
           21.519957300      0.47126744
            7.403101300      0.35661855
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           20.847952800     -0.10850698      0.07162872
            4.808308340     -0.14645166      0.34591210
            1.344069860      1.12868858      0.72246996
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.358151393      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,4p) -> [3s,2p]
 neon: "6-31G**": [
  (type: [am = s]
   {exp coef:0} = {
         8425.851530000      0.00188435
         1268.519400000      0.01433690
          289.621414000      0.07010962
           81.859004000      0.23737327
           26.251507900      0.47300713
            9.094720510      0.34840124
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           26.532131000     -0.10711829      0.07190959
            6.101755010     -0.14616382      0.34951337
            1.696271530      1.12777350      0.71994051
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.445818700      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 sodium: "6-31G**": [
  (type: [am = s]
   {exp coef:0} = {
         9993.200000000      0.00193770
         1499.890000000      0.01480700
          341.951000000      0.07270600
           94.679700000      0.25262900
           29.734500000      0.49324200
           10.006300000      0.31316900
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          150.963000000     -0.00354210      0.00500170
           35.587800000     -0.04395900      0.03551100
           11.168300000     -0.10975210      0.14282500
            3.902010000      0.18739800      0.33862000
            1.381770000      0.64669900      0.45157900
            0.466382000      0.30605800      0.27327100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.497966000     -0.24850300     -0.02302300
            0.084353000     -0.13170400      0.95035900
            0.066635000      1.23352000      0.05985800
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.025954400      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.17500000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 magnesium: "6-31G**": [
  (type: [am = s]
   {exp coef:0} = {
        11722.800000000      0.00197780
         1759.930000000      0.01511400
          400.846000000      0.07391100
          112.807000000      0.24919100
           35.999700000      0.48792800
           12.182800000      0.31966200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          189.180000000     -0.00323720      0.00492810
           45.211900000     -0.04100800      0.03498900
           14.356300000     -0.11260000      0.14072500
            5.138860000      0.14863300      0.33364200
            1.906520000      0.61649700      0.44494000
            0.705887000      0.36482900      0.26925400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.929340000     -0.21229000     -0.02241900
            0.269035000     -0.10798500      0.19227000
            0.117379000      1.17584000      0.84618100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.042106100      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.17500000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 aluminum: "6-31G**": [
  (type: [am = s]
   {exp coef:0} = {
        13983.100000000      0.00194267
         2098.750000000      0.01485990
          477.705000000      0.07284940
          134.360000000      0.24683000
           42.870900000      0.48725800
           14.518900000      0.32349600
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          239.668000000     -0.00292619      0.00460285
           57.441900000     -0.03740800      0.03319900
           18.285900000     -0.11448700      0.13628200
            6.599140000      0.11563500      0.33047600
            2.490490000      0.61259500      0.44914600
            0.944540000      0.39379900      0.26570400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.277900000     -0.22760600     -0.01751300
            0.397590000      0.00144583      0.24453300
            0.160095000      1.09279000      0.80493400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.055657700      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.32500000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 silicon: "6-31G**": [
  (type: [am = s]
   {exp coef:0} = {
        16115.900000000      0.00195948
         2425.580000000      0.01492880
          553.867000000      0.07284780
          156.340000000      0.24613000
           50.068300000      0.48591400
           17.017800000      0.32500200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          292.718000000     -0.00278094      0.00443826
           69.873100000     -0.03571460      0.03266790
           22.336300000     -0.11498500      0.13472100
            8.150390000      0.09356340      0.32867800
            3.134580000      0.60301700      0.44964000
            1.225430000      0.41895900      0.26137200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.727380000     -0.24463000     -0.01779510
            0.572922000      0.00431572      0.25353900
            0.222192000      1.09818000      0.80066900
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.077836900      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.45000000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 phosphorus: "6-31G**": [
  (type: [am = s]
   {exp coef:0} = {
        19413.300000000      0.00185160
         2909.420000000      0.01420620
          661.364000000      0.06999950
          185.759000000      0.24007900
           59.194300000      0.48476200
           20.031000000      0.33520000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          339.478000000     -0.00278217      0.00456462
           81.010100000     -0.03604990      0.03369360
           25.878000000     -0.11663100      0.13975500
            9.452210000      0.09683280      0.33936200
            3.665660000      0.61441800      0.45092100
            1.467460000      0.40379800      0.23858600
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.156230000     -0.25292300     -0.01776530
            0.748997000      0.03285170      0.27405800
            0.283145000      1.08125000      0.78542100
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.099831700      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.55000000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 sulfur: "6-31G**": [
  (type: [am = s]
   {exp coef:0} = {
        21917.100000000      0.00186900
         3301.490000000      0.01423000
          754.146000000      0.06969600
          212.711000000      0.23848700
           67.989600000      0.48330700
           23.051500000      0.33807400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          423.735000000     -0.00237670      0.00406100
          100.710000000     -0.03169300      0.03068100
           32.159900000     -0.11331700      0.13045200
           11.807900000      0.05609000      0.32720500
            4.631100000      0.59225500      0.45285100
            1.870250000      0.45500600      0.25604200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.615840000     -0.25037400     -0.01451100
            0.922167000      0.06695700      0.31026300
            0.341287000      1.05451000      0.75448300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.117167000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.65000000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 chlorine: "6-31G**": [
  (type: [am = s]
   {exp coef:0} = {
        25180.100000000      0.00183300
         3780.350000000      0.01403400
          860.474000000      0.06909700
          242.145000000      0.23745200
           77.334900000      0.48303400
           26.247000000      0.33985600
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          491.765000000     -0.00229740      0.00398940
          116.984000000     -0.03071400      0.03031800
           37.415300000     -0.11252800      0.12988000
           13.783400000      0.04501600      0.32795100
            5.452150000      0.58935300      0.45352700
            2.225880000      0.46520600      0.25215400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            3.186490000     -0.25183000     -0.01429900
            1.144270000      0.06158900      0.32357200
            0.420377000      1.06018000      0.74350700
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.142657000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.75000000      1.00000000
   })
 ]
%
% BASIS SET: (16s,10p) -> [4s,3p]
 argon: "6-31G**": [
  (type: [am = s]
   {exp coef:0} = {
        28348.300000000      0.00182526
         4257.620000000      0.01396860
          969.857000000      0.06870730
          273.263000000      0.23620400
           87.369500000      0.48221400
           29.686700000      0.34204300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          575.891000000     -0.00215972      0.00380665
          136.816000000     -0.02907750      0.02923050
           43.809800000     -0.11082700      0.12646700
           16.209400000      0.02769990      0.32351000
            6.460840000      0.57761300      0.45489600
            2.651140000      0.48868800      0.25663000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            3.860280000     -0.25559200     -0.01591970
            1.413730000      0.03780660      0.32464600
            0.516646000      1.08056000      0.74399000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.173888000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.85000000      1.00000000
   })
 ]
%
% BASIS SET: (22s,16p) -> [5s,4p]
 potassium: "6-31G**": [
  (type: [am = s]
   {exp coef:0} = {
        31594.420000000      0.00182801
         4744.330000000      0.01399403
         1080.419000000      0.06887129
          304.233800000      0.23697600
           97.245860000      0.48290400
           33.024950000      0.34047950
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          622.762500000     -0.00250298      0.00409464
          147.883900000     -0.03315550      0.03145199
           47.327350000     -0.12263870      0.13515580
           17.514950000      0.05353643      0.33905000
            6.922722000      0.61938600      0.46294550
            2.768277000      0.43458780      0.22426380
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           11.848020000      0.01277689     -0.01221377
            4.079211000      0.20987670     -0.00690054
            1.763481000     -0.00309527      0.20074660
            0.788927000     -0.55938840      0.42813320
            0.350387000     -0.51347600      0.39701560
            0.146344000     -0.06598035      0.11047180
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.716801000     -0.05237772      0.03164300
            0.233741000     -0.27985030     -0.04046160
            0.038675000      1.14154700      1.01202900
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.016521000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.20000000      1.00000000
   })
 ]
%
% BASIS SET: (22s,16p) -> [5s,4p]
 calcium: "6-31G**": [
  (type: [am = s]
   {exp coef:0} = {
        35264.860000000      0.00181350
         5295.503000000      0.01388493
         1206.020000000      0.06836162
          339.683900000      0.23561880
          108.626400000      0.48206390
           36.921030000      0.34298190
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          706.309600000      0.00244823      0.00402037
          167.818700000      0.03241504      0.03100601
           53.825580000      0.12262190      0.13372790
           20.016380000     -0.04316965      0.33679830
            7.970279000     -0.61269950      0.46312810
            3.212059000     -0.44875400      0.22575320
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           14.195180000      0.01084500     -0.01289621
            4.880828000      0.20883330     -0.01025198
            2.160390000      0.03150338      0.19597810
            0.987899000     -0.55265180      0.43579330
            0.449517000     -0.54379970      0.39964520
            0.187387000     -0.06669342      0.09713636
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.032271000     -0.04439720     -0.42986210
            0.381171000     -0.32845630      0.00693583
            0.065131000      1.16301000      0.97059330
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.026010000      1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.20000000      1.00000000
   })
 ]
%
% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
 scandium: "6-31G**": [
  (type: [am = s]
   {exp coef:0} = {
        39088.980000000      0.00180326
         5869.792000000      0.01380769
         1336.910000000      0.06800396
          376.603100000      0.23470990
          120.467900000      0.48156900
           40.980320000      0.34456520
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          786.285200000      0.00245186      0.00403953
          186.887000000      0.03259579      0.03122570
           60.009350000      0.12382420      0.13498330
           22.258830000     -0.04359890      0.34247930
            8.885149000     -0.61771810      0.46231130
            3.609211000     -0.44328230      0.21775240
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           29.843550000     -0.00258630     -0.00609665
            9.542383000      0.07188424     -0.02628884
            4.056790000      0.25032600      0.05091001
            1.704703000     -0.29910030      0.37980970
            0.706234000     -0.74468180      0.51708830
            0.279536000     -0.17997760      0.18297720
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.065609000      0.06482978     -0.29384400
            0.425933000      0.32537560      0.09235323
            0.076320000     -1.17080600      0.98479300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.029594000      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           11.147010000      0.08747672
            2.821043000      0.37956350
            0.819620000      0.71803930
   })
  (type: [am = d]
   {exp coef:0} = {
            0.221468000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1f)
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
 titanium: "6-31G**": [
  (type: [am = s]
   {exp coef:0} = {
        43152.950000000      0.00179187
         6479.571000000      0.01372392
         1475.675000000      0.06762830
          415.699100000      0.23376420
          133.000600000      0.48106960
           45.272220000      0.34622800
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          874.682600000      0.00243101      0.00401768
          207.978500000      0.03233027      0.03113966
           66.879180000      0.12425200      0.13490770
           24.873470000     -0.03903905      0.34316720
            9.968441000     -0.61717890      0.46257600
            4.063826000     -0.44730970      0.21546030
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           33.643630000     -0.00294036     -0.00631162
           10.875650000      0.07163103     -0.02697638
            4.628225000      0.25289150      0.05316847
            1.950126000     -0.29664010      0.38455490
            0.809452000     -0.74322150      0.51276620
            0.320474000     -0.18535200      0.18111350
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.224148000      0.06351465     -0.21120700
            0.484263000      0.31514040      0.07771998
            0.084096000     -1.16259500      0.98982140
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.032036000      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           13.690850000      0.08589418
            3.513154000      0.37846710
            1.040434000      0.71612390
   })
  (type: [am = d]
   {exp coef:0} = {
            0.286962000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1f)
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
 vanadium: "6-31G**": [
  (type: [am = s]
   {exp coef:0} = {
        47354.330000000      0.00178451
         7110.787000000      0.01366754
         1619.591000000      0.06736122
          456.337900000      0.23305520
          146.060600000      0.48063160
           49.757910000      0.34748020
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          968.148400000      0.00241060      0.00399500
          230.282100000      0.03207243      0.03104061
           74.145910000      0.12459420      0.13477470
           27.641070000     -0.03482177      0.34372790
           11.114750000     -0.61673740      0.46287590
            4.543113000     -0.45098440      0.21355470
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           37.640500000     -0.00323320     -0.00649406
           12.282380000      0.07130744     -0.02753453
            5.233366000      0.25438200      0.05516284
            2.208950000     -0.29338870      0.38796720
            0.917880000     -0.74156950      0.50902580
            0.363412000     -0.19094100      0.18038400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.392781000      0.06139703     -0.18912650
            0.543913000      0.30611300      0.08005453
            0.091476000     -1.15489000      0.98773990
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.034312000      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           16.050250000      0.08599899
            4.160063000      0.38029960
            1.243265000      0.71276590
   })
  (type: [am = d]
   {exp coef:0} = {
            0.344277000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1f)
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
 chromium: "6-31G**": [
  (type: [am = s]
   {exp coef:0} = {
        51789.810000000      0.00177618
         7776.849000000      0.01360476
         1771.385000000      0.06706925
          499.158800000      0.23231040
          159.798200000      0.48024100
           54.470210000      0.34876530
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
         1064.328000000      0.00239967      0.00398700
          253.213800000      0.03194886      0.03104662
           81.609240000      0.12508680      0.13505180
           30.481930000     -0.03221866      0.34488650
           12.294390000     -0.61722840      0.46285710
            5.037722000     -0.45259360      0.21104260
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           41.562910000     -0.00345422     -0.00672250
           13.676270000      0.07218428     -0.02806471
            5.844390000      0.25448200      0.05820028
            2.471609000     -0.29345340      0.39169880
            1.028308000     -0.73854550      0.50478230
            0.407250000     -0.19471570      0.17902900
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.571464000      0.05892219     -0.19301000
            0.605580000      0.29760550      0.09605620
            0.098561000     -1.14750600      0.98176090
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.036459000      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           18.419300000      0.08650816
            4.812661000      0.38266990
            1.446447000      0.70937720
   })
  (type: [am = d]
   {exp coef:0} = {
            0.400413000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1f)
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
 manganese: "6-31G**": [
  (type: [am = s]
   {exp coef:0} = {
        56347.140000000      0.00177158
         8460.943000000      0.01357081
         1927.325000000      0.06690605
          543.234300000      0.23185410
          173.990500000      0.47990460
           59.360050000      0.34957370
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
         1165.412000000      0.00238875      0.00397732
          277.327600000      0.03181708      0.03103112
           89.472780000      0.12546700      0.13518940
           33.482560000     -0.02955431      0.34573870
           13.540370000     -0.61751600      0.46292050
            5.557972000     -0.45444580      0.20905920
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           45.835320000     -0.00366586     -0.00688758
           15.187770000      0.07231971     -0.02846816
            6.500710000      0.25444860      0.06031832
            2.751583000     -0.29103800      0.39389610
            1.145404000     -0.73598600      0.50137690
            0.453687000     -0.19976170      0.17922640
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.757999000      0.05628572     -0.50350240
            0.667022000      0.28974910      0.23450110
            0.105129000     -1.14065300      0.91412570
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.038418000      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           20.943550000      0.08672702
            5.510486000      0.38418830
            1.665038000      0.70690710
   })
  (type: [am = d]
   {exp coef:0} = {
            0.461733000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1f)
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
 iron: "6-31G**": [
  (type: [am = s]
   {exp coef:0} = {
        61132.620000000      0.00176611
         9179.342000000      0.01353038
         2090.857000000      0.06673128
          589.247900000      0.23148230
          188.754300000      0.47970580
           64.446290000      0.35019760
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
         1259.980000000      0.00243801      0.00402802
          299.876100000      0.03224048      0.03144647
           96.849170000      0.12657240      0.13683170
           36.310200000     -0.03139902      0.34872360
           14.729960000     -0.62075930      0.46179310
            6.066075000     -0.45029140      0.20430580
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           50.434850000     -0.00387326     -0.00701713
           16.839290000      0.07196598     -0.02877660
            7.192086000      0.25565910      0.06181383
            3.053420000     -0.28828370      0.39549460
            1.273643000     -0.73428220      0.49890590
            0.504091000     -0.20493530      0.17912510
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.950316000      0.05694869     -0.45937960
            0.736721000      0.28829150      0.28521390
            0.114177000     -1.13815900      0.90764850
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.041148000      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           23.149940000      0.08876935
            6.122368000      0.38963190
            1.846601000      0.70148160
   })
  (type: [am = d]
   {exp coef:0} = {
            0.504361000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1f)
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
 cobalt: "6-31G**": [
  (type: [am = s]
   {exp coef:0} = {
        66148.990000000      0.00175979
         9933.077000000      0.01348162
         2262.816000000      0.06649342
          637.915400000      0.23079390
          204.412200000      0.47929190
           69.825380000      0.35140970
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
         1378.841000000      0.00237628      0.00397149
          328.269400000      0.03167450      0.03108174
          106.094600000      0.12628880      0.13574390
           39.832750000     -0.02584552      0.34768270
           16.186220000     -0.61834910      0.46263400
            6.667788000     -0.45670080      0.20516320
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           54.523550000     -0.00399300     -0.00729077
           18.297830000      0.07409663     -0.02926027
            7.867348000      0.25420000      0.06564150
            3.340534000     -0.29216570      0.40006520
            1.393756000     -0.73187030      0.49502360
            0.551326000     -0.20407840      0.17582400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.151947000      0.05379843     -0.21654960
            0.811063000      0.27599710      0.12404880
            0.121017000     -1.12969200      0.97240640
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.043037000      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           25.593060000      0.09004748
            6.800990000      0.39317030
            2.051647000      0.69768440
   })
  (type: [am = d]
   {exp coef:0} = {
            0.555671000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1f)
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
 nickel: "6-31G**": [
  (type: [am = s]
   {exp coef:0} = {
        71396.350000000      0.00175300
        10720.840000000      0.01343122
         2442.129000000      0.06627041
          688.426500000      0.23025080
          220.615300000      0.47901860
           75.393730000      0.35234440
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
         1492.532000000      0.00237071      0.00396755
          355.401300000      0.03160566      0.03109479
          114.953400000      0.12663350      0.13595170
           43.220430000     -0.02417037      0.34851360
           17.597100000     -0.61877750      0.46254980
            7.257765000     -0.45767700      0.20351860
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           59.352610000     -0.00416200     -0.00742145
           20.021810000      0.07425111     -0.02953410
            8.614561000      0.25413600      0.06731852
            3.660531000     -0.29034770      0.40166600
            1.528111000     -0.73021210      0.49266230
            0.604057000     -0.20760570      0.17568930
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.379276000      0.05157888     -0.18876630
            0.885839000      0.27076110      0.10151990
            0.128529000     -1.12477000      0.97909060
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.045195000      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           28.191470000      0.09098881
            7.523584000      0.39582080
            2.271228000      0.69471540
   })
  (type: [am = d]
   {exp coef:0} = {
            0.611603000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1f)
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
 copper: "6-31G**": [
  (type: [am = s]
   {exp coef:0} = {
        76794.380000000      0.00174816
        11530.700000000      0.01339602
         2626.575000000      0.06610885
          740.490300000      0.22982650
          237.352800000      0.47876750
           81.158180000      0.35307390
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
         1610.814000000      0.00236405      0.00396331
          383.636700000      0.03153635      0.03110223
          124.173300000      0.12694520      0.13613500
           46.746780000     -0.02262840      0.34929140
           19.065690000     -0.61920800      0.46247800
            7.871567000     -0.45853930      0.20201020
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           64.457320000     -0.00433108     -0.00752373
           21.852120000      0.07412307     -0.02975687
            9.405343000      0.25421080      0.06849654
            3.999168000     -0.28748430      0.40271410
            1.670297000     -0.72914360      0.49084900
            0.659627000     -0.21139510      0.17592680
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.600088000      0.05027577     -0.17029110
            0.963094000      0.26500400      0.09310133
            0.136161000     -1.12015500      0.98143360
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.047332000      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           30.853410000      0.09199905
            8.264985000      0.39850210
            2.495332000      0.69178970
   })
  (type: [am = d]
   {exp coef:0} = {
            0.667658000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1f)
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
 zinc: "6-31G**": [
  (type: [am = s]
   {exp coef:0} = {
        82400.940000000      0.00174333
        12372.550000000      0.01335966
         2818.351000000      0.06594365
          794.571700000      0.22941510
          254.723200000      0.47854530
           87.138800000      0.35377530
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
         1732.569000000      0.00236146      0.00396313
          412.714900000      0.03150177      0.03113411
          133.678000000      0.12727740      0.13639310
           50.385850000     -0.02145928      0.35012660
           20.583580000     -0.61976520      0.46231790
            8.505940000     -0.45901800      0.20049950
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           69.364920000     -0.00444010     -0.00768926
           23.620820000      0.07505253     -0.02997982
           10.184710000      0.25331110      0.07082411
            4.334082000     -0.28818970      0.40461410
            1.810918000     -0.72670520      0.48823250
            0.714841000     -0.21334390      0.17519700
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.823842000      0.04898543     -0.15867630
            1.039543000      0.25927930      0.08379327
            0.143264000     -1.11571100      0.98405470
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.049296000      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           33.707640000      0.09262648
            9.061106000      0.40029800
            2.738383000      0.68966080
   })
  (type: [am = d]
   {exp coef:0} = {
            0.730294000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1f)
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
)
mpqc-2.3.1/lib/basis/Makefile0000644001335200001440000000047307614347201015351 0ustar  cljanssusersTOPDIR=../..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif

include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile

include $(SRCDIR)/$(TOPDIR)/lib/GlobalRules

install::
	$(INSTALL) $(INSTALLDIROPT) $(installroot)$(scdatadir)/basis
	$(INSTALL) $(INSTALLLIBOPT) $(SRCDIR)/*.kv $(installroot)$(scdatadir)/basis

install_devel::
mpqc-2.3.1/lib/basis/aug-cc-pcv5z.kv0000644001335200001440000005727010043114674016462 0ustar  cljanssusers%BASIS "aug-cc-pCV5Z" CARTESIAN
basis:(
%Elements                             References
%--------                             ----------
%H      : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
%He     : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
%Li     : Unofficial set from D. Feller.
%B  - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
%Na - Mg: Unofficial set from D. Feller.
%Al - Ar: D.E. Woon and T.H. Dunning, Jr.  J. Chem. Phys. 98, 1358 (1993).
%Ca     : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
%Elements                             References
%--------                             ----------
% B - Na: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989) and D. E. Woon and
%         T.H. Dunning, Jr. J. Chem. Phys. 103, 4572 (1995).
%Ca     : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
%Elements                             References
%--------                             ---------
% H    :  T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
%         Diffuse s exponent - S. Mielke
% He   :  D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
% B - F:  R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96,
%         6769 (1992).
%Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
%
%
% BASIS SET: (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
% AUGMENTING FUNCTIONS: Tight (s,p,d,f,g)
% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g,1h)
 boron: "aug-cc-pCV5Z": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      68260.000000      0.24000000000E-04 -0.50000000000E-05
      10230.000000      0.18500000000E-03 -0.37000000000E-04
      2328.0000000      0.97000000000E-03 -0.19600000000E-03
      660.40000000      0.40560000000E-02 -0.82400000000E-03
      216.20000000      0.14399000000E-01 -0.29230000000E-02
      78.600000000      0.43901000000E-01 -0.91380000000E-02
      30.980000000      0.11305700000     -0.24105000000E-01
      12.960000000      0.23382500000     -0.54755000000E-01
      5.6590000000      0.35396000000     -0.96943000000E-01
      2.5560000000      0.30154700000     -0.13748500000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.1750000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.42490000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.17120000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.69130000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      6.4110000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      14.521000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      32.890000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      74.496000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.26100000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      66.440000000      0.83800000000E-03
      15.710000000      0.64090000000E-02
      4.9360000000      0.28081000000E-01
      1.7700000000      0.92152000000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.70080000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.29010000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.12110000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.49730000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      5.1720000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      13.225000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      33.816000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      86.467000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.15700000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.0100000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.79600000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.31600000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.12500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      7.0660000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      19.721000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      55.042000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.43100000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.2150000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.52500000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.22700000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      9.9940000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      33.090000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.84300000000E-01   1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.1240000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.46100000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      24.020000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.20200000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.83400000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.38400000000       1.0000000000    
   })
 ]
%
% BASIS SET: (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
% AUGMENTING FUNCTIONS: Tight (s,p,d,f,g)
% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g,1h)
 carbon: "aug-cc-pCV5Z": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      96770.000000      0.25000000000E-04 -0.50000000000E-05
      14500.000000      0.19000000000E-03 -0.41000000000E-04
      3300.0000000      0.10000000000E-02 -0.21300000000E-03
      935.80000000      0.41830000000E-02 -0.89700000000E-03
      306.20000000      0.14859000000E-01 -0.31870000000E-02
      111.30000000      0.45301000000E-01 -0.99610000000E-02
      43.900000000      0.11650400000     -0.26375000000E-01
      18.400000000      0.24024900000     -0.60001000000E-01
      8.0540000000      0.35879900000     -0.10682500000    
      3.6370000000      0.29394100000     -0.14416600000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.6560000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.63330000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.25450000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.10190000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      9.1850000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      20.795000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      47.080000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      106.58800000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.39400000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      101.80000000      0.89100000000E-03
      24.040000000      0.69760000000E-02
      7.5710000000      0.31669000000E-01
      2.7320000000      0.10400600000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.0850000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.44960000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.18760000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.76060000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      7.6680000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      19.484000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      49.510000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      125.80400000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.27200000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      3.1340000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.2330000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.48500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.19100000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      10.009000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      28.065000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      78.695000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.70100000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      2.0060000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.83800000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.35000000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      11.693000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      41.569000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.13800000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.7530000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.67800000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      32.780000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.31900000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      1.2590000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.58600000000       1.0000000000    
   })
 ]
%
% BASIS SET: (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
% AUGMENTING FUNCTIONS: Tight (s,p,d,f,g)
% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g,1h)
 nitrogen: "aug-cc-pCV5Z": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      129200.00000      0.25000000000E-04 -0.60000000000E-05
      19350.000000      0.19700000000E-03 -0.43000000000E-04
      4404.0000000      0.10320000000E-02 -0.22700000000E-03
      1248.0000000      0.43250000000E-02 -0.95800000000E-03
      408.00000000      0.15380000000E-01 -0.34160000000E-02
      148.20000000      0.46867000000E-01 -0.10667000000E-01
      58.500000000      0.12011600000     -0.28279000000E-01
      24.590000000      0.24569500000     -0.64020000000E-01
      10.810000000      0.36137900000     -0.11393200000    
      4.8820000000      0.28728300000     -0.14699500000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.1950000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.87150000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.35040000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.13970000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      12.275000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      27.827000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      63.085000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      143.01300000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.51800000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      147.00000000      0.89200000000E-03
      34.760000000      0.70820000000E-02
      11.000000000      0.32816000000E-01
      3.9950000000      0.10820900000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.5870000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.65330000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.26860000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.10670000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      10.760000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      27.180000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      68.656000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      173.42500000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.36900000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      4.6470000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.8130000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.70700000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.27600000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      14.053000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      39.081000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      108.68500000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.97100000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      2.9420000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.2040000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.49300000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      14.357000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      52.690000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.19200000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      2.5110000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.94200000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      41.120000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.43600000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      1.7680000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.78800000000       1.0000000000    
   })
 ]
%
% BASIS SET: (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
% AUGMENTING FUNCTIONS: Tight (s,p,d,f,g)
% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g,1h)
 oxygen: "aug-cc-pCV5Z": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      164200.00000      0.26000000000E-04 -0.60000000000E-05
      24590.000000      0.20500000000E-03 -0.46000000000E-04
      5592.0000000      0.10760000000E-02 -0.24400000000E-03
      1582.0000000      0.45220000000E-02 -0.10310000000E-02
      516.10000000      0.16108000000E-01 -0.36880000000E-02
      187.20000000      0.49085000000E-01 -0.11514000000E-01
      73.930000000      0.12485700000     -0.30435000000E-01
      31.220000000      0.25168600000     -0.68147000000E-01
      13.810000000      0.36242000000     -0.12036800000    
      6.2560000000      0.27905100000     -0.14826000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.7760000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.1380000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.46000000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.18290000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      15.645000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      35.874000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      82.259000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      188.62000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.65500000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      195.50000000      0.91800000000E-03
      46.160000000      0.73880000000E-02
      14.580000000      0.34958000000E-01
      5.2960000000      0.11543100000    
   })
  (type: [am = p]
   {exp coef:0} = {
      2.0940000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.84710000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.33680000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.12850000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      14.049000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      35.446000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      89.429000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      225.63000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.44600000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      5.8790000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.3070000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.90500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.35500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      16.703000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      47.320000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      134.05600000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.13100000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      4.0160000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.5540000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.60100000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      17.354000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      65.546000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.23700000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      3.3500000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.1890000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      48.578000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.51700000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      2.3190000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      1.0240000000       1.0000000000    
   })
 ]
%
% BASIS SET: (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
% AUGMENTING FUNCTIONS: Tight (s,p,d,f,g)
% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g,1h)
 fluorine: "aug-cc-pCV5Z": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      211400.00000      0.26000000000E-04 -0.60000000000E-05
      31660.000000      0.20100000000E-03 -0.47000000000E-04
      7202.0000000      0.10560000000E-02 -0.24400000000E-03
      2040.0000000      0.44320000000E-02 -0.10310000000E-02
      666.40000000      0.15766000000E-01 -0.36830000000E-02
      242.00000000      0.48112000000E-01 -0.11513000000E-01
      95.530000000      0.12323200000     -0.30663000000E-01
      40.230000000      0.25151900000     -0.69572000000E-01
      17.720000000      0.36452500000     -0.12399200000    
      8.0050000000      0.27976600000     -0.15021400000    
   })
  (type: [am = s]
   {exp coef:0} = {
      3.5380000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.4580000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.58870000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.23240000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      19.876000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      44.880000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      101.33900000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      228.82400000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.80600000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      241.90000000      0.10020000000E-02
      57.170000000      0.80540000000E-02
      18.130000000      0.38048000000E-01
      6.6240000000      0.12377900000    
   })
  (type: [am = p]
   {exp coef:0} = {
      2.6220000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.0570000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.41760000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.15740000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      17.306000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      43.663000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      110.16200000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      277.93800000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.55000000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      7.7600000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      3.0320000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.1850000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.46300000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      21.731000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      60.955000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      170.89000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.17200000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      5.3980000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      2.0780000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.80000000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      22.337000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      82.290000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.33100000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      4.3380000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.5130000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      49.727000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.66300000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      2.9950000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      1.3260000000       1.0000000000    
   })
 ]
)
mpqc-2.3.1/lib/basis/aug-cc-pcvdz.kv0000644001335200001440000005625110043114674016537 0ustar  cljanssusers%BASIS "aug-cc-pCVDZ" CARTESIAN
basis:(
%Elements                             References
%--------                             ----------
% H     : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
% He    : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
%Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
%Na - Mg: D.E. Woon and T.H. Dunning, Jr.  (to be published)
%Al - Ar: D.E. Woon and T.H. Dunning, Jr.  J. Chem. Phys. 98, 1358 (1993).
%Ca     : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
%Elements                             References
%--------                             ----------
% H     : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
%Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989) and D. E. Woon and
%         T.H. Dunning, Jr. J. Chem. Phys. 103, 4572 (1995).
%Al - Ar: K.A. Peterson and T.H. Dunning, Jr. J. Chem. Phys. 117, 10548 (2002)
%Ca     : K.A. Peterson (to be published)
%Elements                             References
%--------                             ---------
% H    :  T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
% He   :  D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
% B - F:  R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96,
%         6769 (1992).
%Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
%
%
% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
% AUGMENTING FUNCTIONS: Tight (1s,1p)
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
 boron: "aug-cc-pCVDZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      4570.0000000      0.69600000000E-03 -0.13900000000E-03
      685.90000000      0.53530000000E-02 -0.10970000000E-02
      156.50000000      0.27134000000E-01 -0.54440000000E-02
      44.470000000      0.10138000000     -0.21916000000E-01
      14.480000000      0.27205500000     -0.59751000000E-01
      5.1310000000      0.44840300000     -0.13873200000    
      1.8980000000      0.29012300000     -0.13148200000    
     0.33290000000      0.14322000000E-01  0.53952600000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.10430000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      3.0660000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.31050000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      6.0010000000      0.35481000000E-01
      1.2410000000      0.19807200000    
     0.33640000000      0.50523000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.95380000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      9.9400000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.23780000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.34300000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.90400000000E-01   1.0000000000    
   })
 ]
%
% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
% AUGMENTING FUNCTIONS: Tight (1s,1p)
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
 carbon: "aug-cc-pCVDZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      6665.0000000      0.69200000000E-03 -0.14600000000E-03
      1000.0000000      0.53290000000E-02 -0.11540000000E-02
      228.00000000      0.27077000000E-01 -0.57250000000E-02
      64.710000000      0.10171800000     -0.23312000000E-01
      21.060000000      0.27474000000     -0.63955000000E-01
      7.4950000000      0.44856400000     -0.14998100000    
      2.7970000000      0.28507400000     -0.12726200000    
     0.52150000000      0.15204000000E-01  0.54452900000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.15960000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      4.5300000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.46900000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      9.4390000000      0.38109000000E-01
      2.0020000000      0.20948000000    
     0.54560000000      0.50855700000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.15170000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      14.557000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.40410000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.55000000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.15100000000       1.0000000000    
   })
 ]
%
% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
% AUGMENTING FUNCTIONS: Tight (1s,1p)
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
 nitrogen: "aug-cc-pCVDZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      9046.0000000      0.70000000000E-03 -0.15300000000E-03
      1357.0000000      0.53890000000E-02 -0.12080000000E-02
      309.30000000      0.27406000000E-01 -0.59920000000E-02
      87.730000000      0.10320700000     -0.24544000000E-01
      28.560000000      0.27872300000     -0.67459000000E-01
      10.210000000      0.44854000000     -0.15807800000    
      3.8380000000      0.27823800000     -0.12183100000    
     0.74660000000      0.15440000000E-01  0.54900300000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.22480000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      6.2330000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.61240000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      13.550000000      0.39919000000E-01
      2.9170000000      0.21716900000    
     0.79730000000      0.51031900000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.21850000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      19.977000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.56110000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.81700000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.23000000000       1.0000000000    
   })
 ]
%
% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
% AUGMENTING FUNCTIONS: Tight (1s,1p)
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
 oxygen: "aug-cc-pCVDZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      11720.000000      0.71000000000E-03 -0.16000000000E-03
      1759.0000000      0.54700000000E-02 -0.12630000000E-02
      400.80000000      0.27837000000E-01 -0.62670000000E-02
      113.70000000      0.10480000000     -0.25716000000E-01
      37.030000000      0.28306200000     -0.70924000000E-01
      13.270000000      0.44871900000     -0.16541100000    
      5.0250000000      0.27095200000     -0.11695500000    
      1.0130000000      0.15458000000E-01  0.55736800000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.30230000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      8.2150000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.78960000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      17.700000000      0.43018000000E-01
      3.8540000000      0.22891300000    
      1.0460000000      0.50872800000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.27530000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      26.056000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.68560000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.1850000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.33200000000       1.0000000000    
   })
 ]
%
% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
% AUGMENTING FUNCTIONS: Tight (1s,1p)
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
 fluorine: "aug-cc-pCVDZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      14710.000000      0.72100000000E-03 -0.16500000000E-03
      2207.0000000      0.55530000000E-02 -0.13080000000E-02
      502.80000000      0.28267000000E-01 -0.64950000000E-02
      142.60000000      0.10644400000     -0.26691000000E-01
      46.470000000      0.28681400000     -0.73690000000E-01
      16.700000000      0.44864100000     -0.17077600000    
      6.3560000000      0.26476100000     -0.11232700000    
      1.3160000000      0.15333000000E-01  0.56281400000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.38970000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      10.426000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.98630000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      22.670000000      0.44878000000E-01
      4.9770000000      0.23571800000    
      1.3470000000      0.50852100000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.34710000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      32.830000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.85020000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.6400000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.46400000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
% AUGMENTING FUNCTIONS: Tight (1s,1p,1d)
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
 aluminum: "aug-cc-pCVDZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      64150.000000      0.29025000000E-03 -0.75804800000E-04  0.17507800000E-04
      9617.0000000      0.22506400000E-02 -0.58179100000E-03  0.13420800000E-03
      2189.0000000      0.11645900000E-01 -0.30811300000E-02  0.71244200000E-03
      620.50000000      0.46737700000E-01 -0.12311200000E-01  0.28433000000E-02
      202.70000000      0.14629900000     -0.41978100000E-01  0.97684200000E-02
      73.150000000      0.33028300000     -0.10337100000      0.24185000000E-01
      28.550000000      0.41586100000     -0.19630800000      0.47499300000E-01
      11.770000000      0.18925300000     -0.83000200000E-01  0.20362100000E-01
      3.3000000000      0.11588900000E-01  0.54104000000     -0.15878800000    
      1.1730000000     -0.12838500000E-02  0.57879600000     -0.31169400000    
     0.17520000000      0.42588300000E-03  0.28814700000E-01  0.62014700000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.64730000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      4.0300000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.23100000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      258.80000000      0.40684700000E-02 -0.74805300000E-03
      60.890000000      0.30681500000E-01 -0.54579600000E-02
      19.140000000      0.12914900000     -0.24537100000E-01
      6.8810000000      0.32083100000     -0.58213800000E-01
      2.5740000000      0.45381500000     -0.98375600000E-01
     0.95720000000      0.27506600000     -0.26006400000E-01
     0.20990000000      0.19080700000E-01  0.46402000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.59860000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.5290000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.15300000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.18900000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      4.7250000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.53500000000E-01   1.0000000000    
   })
 ]
%
% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
% AUGMENTING FUNCTIONS: Tight (1s,1p,1d)
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
 silicon: "aug-cc-pCVDZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      78860.000000      0.27044300000E-03 -0.72317700000E-04  0.18511300000E-04
      11820.000000      0.20971700000E-02 -0.55511600000E-03  0.14223600000E-03
      2692.0000000      0.10850600000E-01 -0.29380500000E-02  0.75218500000E-03
      763.40000000      0.43675400000E-01 -0.11768700000E-01  0.30227900000E-02
      249.60000000      0.13765300000     -0.40290700000E-01  0.10367700000E-01
      90.280000000      0.31664400000     -0.10060900000      0.26256300000E-01
      35.290000000      0.41858100000     -0.19652800000      0.52398900000E-01
      14.510000000      0.21021200000     -0.10238200000      0.29095900000E-01
      4.0530000000      0.14495200000E-01  0.52719000000     -0.17800300000    
      1.4820000000     -0.20359000000E-02  0.59325100000     -0.34687400000    
     0.25170000000      0.62418600000E-03  0.33265200000E-01  0.62302000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.92430000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      4.9590000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.33200000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      315.90000000      0.39265600000E-02 -0.85830200000E-03
      74.420000000      0.29881100000E-01 -0.63032800000E-02
      23.480000000      0.12721200000     -0.28825500000E-01
      8.4880000000      0.32094300000     -0.69456000000E-01
      3.2170000000      0.45542900000     -0.11949300000    
      1.2290000000      0.26856300000     -0.19958100000E-01
     0.29640000000      0.18833600000E-01  0.51026800000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.87680000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.9980000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.25000000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.27500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      5.8060000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.82300000000E-01   1.0000000000    
   })
 ]
%
% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
% AUGMENTING FUNCTIONS: Tight (1s,1p,1d)
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
 phosphorus: "aug-cc-pCVDZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      94840.000000      0.25550900000E-03 -0.69693900000E-04  0.19119900000E-04
      14220.000000      0.19819300000E-02 -0.53526600000E-03  0.14722300000E-03
      3236.0000000      0.10276000000E-01 -0.28370900000E-02  0.77791200000E-03
      917.10000000      0.41482300000E-01 -0.11398300000E-01  0.31454600000E-02
      299.50000000      0.13198400000     -0.39292900000E-01  0.10820000000E-01
      108.10000000      0.30866200000     -0.99636400000E-01  0.27995700000E-01
      42.180000000      0.42064700000     -0.19798300000      0.56397800000E-01
      17.280000000      0.22287800000     -0.11486000000      0.35819000000E-01
      4.8580000000      0.16403500000E-01  0.51859500000     -0.19338700000    
      1.8180000000     -0.25425500000E-02  0.60184700000     -0.37209700000    
     0.33720000000      0.74805000000E-03  0.36861200000E-01  0.62424600000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.12320000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      5.9770000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.41700000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      370.50000000      0.39500500000E-02 -0.95983200000E-03
      87.330000000      0.30249200000E-01 -0.71117700000E-02
      27.590000000      0.12955400000     -0.32712200000E-01
      10.000000000      0.32759400000     -0.79578400000E-01
      3.8250000000      0.45699200000     -0.13501600000    
      1.4940000000      0.25308600000     -0.91058500000E-02
     0.39210000000      0.16879800000E-01  0.53780200000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.11860000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      2.5240000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.34300000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.37300000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      7.0200000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.11300000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
% AUGMENTING FUNCTIONS: Tight (1s,1p,1d)
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
 sulfur: "aug-cc-pCVDZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      110800.00000      0.24763500000E-03 -0.68703900000E-04  0.19907700000E-04
      16610.000000      0.19202600000E-02 -0.52768100000E-03  0.15348300000E-03
      3781.0000000      0.99619200000E-02 -0.27967100000E-02  0.80950300000E-03
      1071.0000000      0.40297500000E-01 -0.11265100000E-01  0.32897400000E-02
      349.80000000      0.12860400000     -0.38883400000E-01  0.11296700000E-01
      126.30000000      0.30348000000     -0.99502500000E-01  0.29638500000E-01
      49.260000000      0.42143200000     -0.19974000000      0.59985100000E-01
      20.160000000      0.23078100000     -0.12336000000      0.41324800000E-01
      5.7200000000      0.17897100000E-01  0.51319400000     -0.20747400000    
      2.1820000000     -0.29751600000E-02  0.60712000000     -0.39288900000    
     0.43270000000      0.84952200000E-03  0.39675300000E-01  0.63284000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.15700000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      7.0830000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.50700000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      399.70000000      0.44754100000E-02 -0.11625100000E-02
      94.190000000      0.34170800000E-01 -0.86566400000E-02
      29.750000000      0.14425000000     -0.39088600000E-01
      10.770000000      0.35392800000     -0.93462500000E-01
      4.1190000000      0.45908500000     -0.14799400000    
      1.6250000000      0.20638300000      0.30190400000E-01
     0.47260000000      0.10214100000E-01  0.56157300000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.14070000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      3.0890000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.39900000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.47900000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      8.3630000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.15200000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
% AUGMENTING FUNCTIONS: Tight (1s,1p,1d)
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
 chlorine: "aug-cc-pCVDZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      127900.00000      0.24115300000E-03 -0.67892200000E-04  0.20498600000E-04
      19170.000000      0.18709500000E-02 -0.52183600000E-03  0.15829800000E-03
      4363.0000000      0.97082700000E-02 -0.27651300000E-02  0.83363900000E-03
      1236.0000000      0.39315300000E-01 -0.11153700000E-01  0.33988000000E-02
      403.60000000      0.12593200000     -0.38591900000E-01  0.11673800000E-01
      145.70000000      0.29934100000     -0.99484800000E-01  0.30962200000E-01
      56.810000000      0.42188600000     -0.20139200000      0.62953300000E-01
      23.230000000      0.23720100000     -0.13031300000      0.46025700000E-01
      6.6440000000      0.19153100000E-01  0.50944300000     -0.21931200000    
      2.5750000000     -0.33479200000E-02  0.61072500000     -0.40877300000    
     0.53710000000      0.92988300000E-03  0.42154900000E-01  0.63846500000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.19380000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      8.2730000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.60800000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      417.60000000      0.52598200000E-02 -0.14357000000E-02
      98.330000000      0.39833200000E-01 -0.10779600000E-01
      31.040000000      0.16465500000     -0.47007500000E-01
      11.190000000      0.38732200000     -0.11103000000    
      4.2490000000      0.45707200000     -0.15327500000    
      1.6240000000      0.15163600000      0.89460900000E-01
     0.53220000000      0.18161500000E-02  0.57944400000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.16200000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      3.6970000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.46600000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.60000000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      9.8440000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.19600000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
% AUGMENTING FUNCTIONS: Tight (1s,1p,1d)
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
 argon: "aug-cc-pCVDZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      145700.00000      0.23670000000E-03 -0.67491000000E-04  0.21045700000E-04
      21840.000000      0.18352300000E-02 -0.51852200000E-03  0.16256500000E-03
      4972.0000000      0.95286000000E-02 -0.27482500000E-02  0.85546300000E-03
      1408.0000000      0.38628300000E-01 -0.11100700000E-01  0.34974500000E-02
      459.70000000      0.12408100000     -0.38482000000E-01  0.12015600000E-01
      165.90000000      0.29647100000     -0.99759900000E-01  0.32136800000E-01
      64.690000000      0.42206800000     -0.20308800000      0.65527900000E-01
      26.440000000      0.24171100000     -0.13560800000      0.49937000000E-01
      7.6280000000      0.20050900000E-01  0.50719500000     -0.22976900000    
      2.9960000000     -0.36100000000E-02  0.61289800000     -0.42100600000    
     0.65040000000      0.97560700000E-03  0.44296800000E-01  0.64233100000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.23370000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      9.5480000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.70900000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      453.70000000      0.57055500000E-02 -0.16065500000E-02
      106.80000000      0.43046000000E-01 -0.12171400000E-01
      33.730000000      0.17659100000     -0.52078900000E-01
      12.130000000      0.40686300000     -0.12373700000    
      4.5940000000      0.45254900000     -0.15161900000    
      1.6780000000      0.12280100000      0.14242500000    
     0.59090000000     -0.44599600000E-02  0.58450100000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.18520000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      4.3610000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.53300000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.73800000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      11.459000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.24000000000       1.0000000000    
   })
 ]
)
mpqc-2.3.1/lib/basis/aug-cc-pcvqz.kv0000644001335200001440000013675610043114674016565 0ustar  cljanssusers%BASIS "aug-cc-pCVQZ" CARTESIAN
basis:(
%Elements                             References
%--------                             ----------
% H     : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
% He    : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
%Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
%Na - Mg: D.E. Woon and T.H. Dunning, Jr.  (to be published)
%Al - Ar: D.E. Woon and T.H. Dunning, Jr.  J. Chem. Phys. 98, 1358 (1993).
%Ca     : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
%Elements                             References
%--------                             ----------
% H     : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
%Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989) and D. E. Woon and
%         T.H. Dunning, Jr. J. Chem. Phys. 103, 4572 (1995).
%Al - Ar: K.A. Peterson and T.H. Dunning, Jr. J. Chem. Phys. 117, 10548 (2002)
%Ca     : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
%Elements                             References
%--------                             ---------
% H    :  T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
% He   :  D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
% B - F:  R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96,
%         6769 (1992).
%Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
%
%
% BASIS SET: (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
% AUGMENTING FUNCTIONS: Tight (s,p,d,f)
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f,1g)
 boron: "aug-cc-pCVQZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      23870.000000      0.88000000000E-04 -0.18000000000E-04
      3575.0000000      0.68700000000E-03 -0.13900000000E-03
      812.80000000      0.36000000000E-02 -0.72500000000E-03
      229.70000000      0.14949000000E-01 -0.30630000000E-02
      74.690000000      0.51435000000E-01 -0.10581000000E-01
      26.810000000      0.14330200000     -0.31365000000E-01
      10.320000000      0.30093500000     -0.71012000000E-01
      4.1780000000      0.40352600000     -0.13210300000    
      1.7270000000      0.22534000000     -0.12307200000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.47040000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.18960000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.73940000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      4.8640000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      13.288000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      36.304000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.27210000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      22.260000000      0.50950000000E-02
      5.0580000000      0.33206000000E-01
      1.4870000000      0.13231400000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.50710000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.18120000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.64630000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      5.4890000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      16.302000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      48.418000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.18780000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.1100000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.40200000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.14500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      6.6400000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      24.462000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.46600000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.88200000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.31100000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      18.794000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.11300000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.67300000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.27300000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
% AUGMENTING FUNCTIONS: Tight (s,p,d,f)
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f,1g)
 carbon: "aug-cc-pCVQZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      33980.000000      0.91000000000E-04 -0.19000000000E-04
      5089.0000000      0.70400000000E-03 -0.15100000000E-03
      1157.0000000      0.36930000000E-02 -0.78500000000E-03
      326.60000000      0.15360000000E-01 -0.33240000000E-02
      106.10000000      0.52929000000E-01 -0.11512000000E-01
      38.110000000      0.14704300000     -0.34160000000E-01
      14.750000000      0.30563100000     -0.77173000000E-01
      6.0350000000      0.39934500000     -0.14149300000    
      2.5300000000      0.21705100000     -0.11801900000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.73550000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.29050000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.11110000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      7.2160000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      19.570000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      53.073000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.41450000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      34.510000000      0.53780000000E-02
      7.9150000000      0.36132000000E-01
      2.3680000000      0.14249300000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.81320000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.28900000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.10070000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      8.1820000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      24.186000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      71.494000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.32180000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.8480000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.64900000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.22800000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      8.6560000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      33.213000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.76600000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.4190000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.48500000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      24.694000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.18700000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.0110000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.42400000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
% AUGMENTING FUNCTIONS: Tight (s,p,d,f)
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f,1g)
 nitrogen: "aug-cc-pCVQZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      45840.000000      0.92000000000E-04 -0.20000000000E-04
      6868.0000000      0.71700000000E-03 -0.15900000000E-03
      1563.0000000      0.37490000000E-02 -0.82400000000E-03
      442.40000000      0.15532000000E-01 -0.34780000000E-02
      144.30000000      0.53146000000E-01 -0.11966000000E-01
      52.180000000      0.14678700000     -0.35388000000E-01
      20.340000000      0.30466300000     -0.80077000000E-01
      8.3810000000      0.39768400000     -0.14672200000    
      3.5290000000      0.21764100000     -0.11636000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.0540000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.41180000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.15520000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      9.8620000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      26.627000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      71.894000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.54640000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      49.330000000      0.55330000000E-02
      11.370000000      0.37962000000E-01
      3.4350000000      0.14902800000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.1820000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.41730000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.14280000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      11.320000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      33.349000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      98.245000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.44020000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.8370000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.96800000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.33500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      11.828000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      45.218000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.11100000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      2.0270000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.68500000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      28.364000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.24500000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.4270000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.55900000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
% AUGMENTING FUNCTIONS: Tight (s,p,d,f)
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f,1g)
 oxygen: "aug-cc-pCVQZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      61420.000000      0.90000000000E-04 -0.20000000000E-04
      9199.0000000      0.69800000000E-03 -0.15900000000E-03
      2091.0000000      0.36640000000E-02 -0.82900000000E-03
      590.90000000      0.15218000000E-01 -0.35080000000E-02
      192.30000000      0.52423000000E-01 -0.12156000000E-01
      69.320000000      0.14592100000     -0.36261000000E-01
      26.970000000      0.30525800000     -0.82992000000E-01
      11.100000000      0.39850800000     -0.15209000000    
      4.6820000000      0.21698000000     -0.11533100000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.4280000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.55470000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.20670000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      12.974000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      34.900000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      93.881000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.69590000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      63.420000000      0.60440000000E-02
      14.660000000      0.41799000000E-01
      4.4590000000      0.16114300000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.5310000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.53020000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.17500000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      14.475000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      42.730000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      126.14000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.53480000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      3.7750000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.3000000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.44400000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      14.927000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      57.544000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.15400000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      2.6660000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.85900000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      26.483000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.32400000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.8460000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.71400000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
% AUGMENTING FUNCTIONS: Tight (s,p,d,f)
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f,1g)
 fluorine: "aug-cc-pCVQZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      74530.000000      0.95000000000E-04 -0.22000000000E-04
      11170.000000      0.73800000000E-03 -0.17200000000E-03
      2543.0000000      0.38580000000E-02 -0.89100000000E-03
      721.00000000      0.15926000000E-01 -0.37480000000E-02
      235.90000000      0.54289000000E-01 -0.12862000000E-01
      85.600000000      0.14951300000     -0.38061000000E-01
      33.550000000      0.30825200000     -0.86239000000E-01
      13.930000000      0.39485300000     -0.15586500000    
      5.9150000000      0.21103100000     -0.11091400000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.8430000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.71240000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.26370000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      16.319000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      43.784000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      117.47200000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.85940000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      80.390000000      0.63470000000E-02
      18.630000000      0.44204000000E-01
      5.6940000000      0.16851400000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.9530000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.67020000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.21660000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      18.119000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      53.505000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      158.00100000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.65680000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      5.0140000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.7250000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.58600000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      18.943000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      72.798000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.20700000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      3.5620000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.1480000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      25.161000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.46000000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      2.3760000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.92400000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
% AUGMENTING FUNCTIONS: Tight (s,p,d)
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f,1g)
 neon: "aug-cc-pCVQZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      99920.000000      0.86000000000E-04 -0.20000000000E-04
      14960.000000      0.66900000000E-03 -0.15800000000E-03
      3399.0000000      0.35180000000E-02 -0.82400000000E-03
      958.90000000      0.14667000000E-01 -0.35000000000E-02
      311.20000000      0.50962000000E-01 -0.12233000000E-01
      111.70000000      0.14374400000     -0.37017000000E-01
      43.320000000      0.30456200000     -0.86113000000E-01
      17.800000000      0.40010500000     -0.15838100000    
      7.5030000000      0.21864400000     -0.11428800000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.3370000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.90010000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.33010000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      20.180000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      54.042000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      144.72500000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.10540000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      99.680000000      0.65660000000E-02
      23.150000000      0.45979000000E-01
      7.1080000000      0.17341900000    
   })
  (type: [am = p]
   {exp coef:0} = {
      2.4410000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.83390000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.26620000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      22.222000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      65.622000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      193.78000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.81780000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      6.4710000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.2130000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.74700000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      23.613000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      90.107000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.27300000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      4.6570000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.5240000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      28.830000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.68900000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      2.9830000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.2240000000       1.0000000000    
   })
 ]
%
% BASIS SET: (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g]
% AUGMENTING FUNCTIONS: Tight (3s,3p,3d,2f,1g)
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f,1g)
 aluminum: "aug-cc-pCVQZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      419600.00000      0.27821900000E-04 -0.72375400000E-05  0.16715000000E-05
      62830.000000      0.21633000000E-03 -0.56173300000E-04  0.12964100000E-04
      14290.000000      0.11375400000E-02 -0.29652800000E-03  0.68510100000E-04
      4038.0000000      0.47963500000E-02 -0.12491300000E-02  0.28827400000E-03
      1312.0000000      0.17238900000E-01 -0.45510100000E-02  0.10527600000E-02
      470.50000000      0.53806600000E-01 -0.14439300000E-01  0.33387800000E-02
      181.80000000      0.14132600000     -0.40346400000E-01  0.93921700000E-02
      74.460000000      0.28926800000     -0.92261800000E-01  0.21604700000E-01
      31.900000000      0.38482500000     -0.16451000000      0.39587300000E-01
      13.960000000      0.23285200000     -0.14129600000      0.34918000000E-01
      5.1800000000      0.29333000000E-01  0.19536500000     -0.52841500000E-01
      2.2650000000     -0.30057400000E-02  0.57247500000     -0.19187800000    
     0.96640000000      0.16667300000E-02  0.37404100000     -0.25411500000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.24470000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.11840000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.50210000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      9.7290000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      4.8700000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.4370000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.18300000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      891.30000000      0.49175500000E-03 -0.88869500000E-04
      211.30000000      0.41584300000E-02 -0.74582300000E-03
      68.280000000      0.21253800000E-01 -0.38702500000E-02
      25.700000000      0.76405800000E-01 -0.13935000000E-01
      10.630000000      0.19427700000     -0.36686000000E-01
      4.6020000000      0.33442800000     -0.62779700000E-01
      2.0150000000      0.37502600000     -0.78960200000E-01
     0.87060000000      0.20404100000     -0.28858900000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.29720000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.11000000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.39890000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      10.000000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      4.5140000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      2.0380000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.12100000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.80400000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.19900000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.49400000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      14.835000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      5.6370000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.1420000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.28200000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.15400000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.40100000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      9.8530000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      3.5250000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.58200000000E-01   1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.35700000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      6.8940000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.15300000000       1.0000000000    
   })
 ]
%
% BASIS SET: (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g]
% AUGMENTING FUNCTIONS: Tight (3s,3p,3d,2f,1g)
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f,1g)
 silicon: "aug-cc-pCVQZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      513000.00000      0.26092000000E-04 -0.69488000000E-05  0.17806800000E-05
      76820.000000      0.20290500000E-03 -0.53964100000E-04  0.13814800000E-04
      17470.000000      0.10671500000E-02 -0.28471600000E-03  0.73000500000E-04
      4935.0000000      0.45059700000E-02 -0.12020300000E-02  0.30766600000E-03
      1602.0000000      0.16235900000E-01 -0.43839700000E-02  0.11256300000E-02
      574.10000000      0.50891300000E-01 -0.13977600000E-01  0.35843500000E-02
      221.50000000      0.13515500000     -0.39351600000E-01  0.10172800000E-01
      90.540000000      0.28129200000     -0.91428300000E-01  0.23752000000E-01
      38.740000000      0.38533600000     -0.16560900000      0.44348300000E-01
      16.950000000      0.24565100000     -0.15250500000      0.41904100000E-01
      6.4520000000      0.34314500000E-01  0.16852400000     -0.50250400000E-01
      2.8740000000     -0.33488400000E-02  0.56928400000     -0.21657800000    
      1.2500000000      0.18762500000E-02  0.39805600000     -0.28644800000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.35990000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.16990000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.70660000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      12.164000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      6.1870000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      3.1470000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.27500000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      1122.0000000      0.44814300000E-03 -0.96488300000E-04
      266.00000000      0.38163900000E-02 -0.81197100000E-03
      85.920000000      0.19810500000E-01 -0.43008700000E-02
      32.330000000      0.72701700000E-01 -0.15750200000E-01
      13.370000000      0.18983900000     -0.42954100000E-01
      5.8000000000      0.33567200000     -0.75257400000E-01
      2.5590000000      0.37936500000     -0.97144600000E-01
      1.1240000000      0.20119300000     -0.22750700000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.39880000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.15330000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.57280000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      12.646000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      5.7470000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      2.6120000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.20000000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.12000000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.30200000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.76000000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      19.015000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      7.4010000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.8810000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.43500000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.21200000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.54100000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      11.925000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      4.3040000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.84600000000E-01   1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.46100000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      8.5770000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.21200000000       1.0000000000    
   })
 ]
%
% BASIS SET: (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g]
% AUGMENTING FUNCTIONS: Tight (3s,3p,3d,2f,1g)
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f,1g)
 phosphorus: "aug-cc-pCVQZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      615200.00000      0.24745000000E-04 -0.67220500000E-05  0.18474000000E-05
      92120.000000      0.19246500000E-03 -0.52231100000E-04  0.14338000000E-04
      20950.000000      0.10120200000E-02 -0.27536100000E-03  0.75722800000E-04
      5920.0000000      0.42726100000E-02 -0.11630700000E-02  0.31920500000E-03
      1922.0000000      0.15416100000E-01 -0.42428100000E-02  0.11685100000E-02
      688.00000000      0.48597600000E-01 -0.13611400000E-01  0.37426700000E-02
      265.00000000      0.13006000000     -0.38511400000E-01  0.10681700000E-01
      108.20000000      0.27451400000     -0.90664300000E-01  0.25265700000E-01
      46.220000000      0.38540200000     -0.16658400000      0.47928300000E-01
      20.230000000      0.25593400000     -0.16144700000      0.47709600000E-01
      7.8590000000      0.39123700000E-01  0.14678100000     -0.46652500000E-01
      3.5470000000     -0.36801000000E-02  0.56668200000     -0.23496800000    
      1.5640000000      0.20821100000E-02  0.41643300000     -0.31133700000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.48880000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.22660000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.93310000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      14.831000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      7.6400000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      3.9350000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.35400000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      1367.0000000      0.42101500000E-03 -0.10082700000E-03
      324.00000000      0.36098500000E-02 -0.85449900000E-03
      104.60000000      0.18921700000E-01 -0.45711600000E-02
      39.370000000      0.70556000000E-01 -0.17032700000E-01
      16.260000000      0.18815700000     -0.47520400000E-01
      7.0560000000      0.33870900000     -0.85278600000E-01
      3.1300000000      0.38194300000     -0.10967600000    
      1.3940000000      0.19526100000     -0.16118100000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.51790000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.20320000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.76980000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      15.523000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      7.0730000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      3.2230000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.27200000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.16500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.41300000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.0360000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      23.417000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      9.2500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      3.6540000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.59400000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.28000000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.70300000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      14.207000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      5.1610000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.10900000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.59700000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      10.448000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.25000000000       1.0000000000    
   })
 ]
%
% BASIS SET: (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g]
% AUGMENTING FUNCTIONS: Tight (3s,3p,3d,2f,1g)
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f,1g)
 sulfur: "aug-cc-pCVQZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      727800.00000      0.23602500000E-04 -0.65217900000E-05  0.18940600000E-05
      109000.00000      0.18348200000E-03 -0.50663100000E-04  0.14694800000E-04
      24800.000000      0.96427800000E-03 -0.26683300000E-03  0.77546000000E-04
      7014.0000000      0.40653700000E-02 -0.11260100000E-02  0.32650900000E-03
      2278.0000000      0.14697300000E-01 -0.41118600000E-02  0.11968600000E-02
      814.70000000      0.46508100000E-01 -0.13245400000E-01  0.38479900000E-02
      313.40000000      0.12550800000     -0.37700400000E-01  0.11053900000E-01
      127.70000000      0.26843300000     -0.89855400000E-01  0.26464500000E-01
      54.480000000      0.38480900000     -0.16709800000      0.50877100000E-01
      23.850000000      0.26537200000     -0.16935400000      0.53003000000E-01
      9.4280000000      0.43732600000E-01  0.12782400000     -0.42551800000E-01
      4.2900000000     -0.37880700000E-02  0.56486200000     -0.25085300000    
      1.9090000000      0.21808300000E-02  0.43176700000     -0.33315200000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.62700000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.28730000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.11720000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      17.599000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      9.1860000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      4.7950000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.42800000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      1546.0000000      0.44118300000E-03 -0.11311000000E-03
      366.40000000      0.37757100000E-02 -0.95858100000E-03
      118.40000000      0.19836000000E-01 -0.51347100000E-02
      44.530000000      0.74206300000E-01 -0.19264100000E-01
      18.380000000      0.19732700000     -0.53598000000E-01
      7.9650000000      0.35185100000     -0.96033300000E-01
      3.5410000000      0.37868700000     -0.11818300000    
      1.5910000000      0.17093100000      0.92319400000E-02
   })
  (type: [am = p]
   {exp coef:0} = {
     0.62050000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.24200000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.90140000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      18.127000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      8.2190000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      3.7260000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.31700000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.20300000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.50400000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.2500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      27.417000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      10.893000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      4.3190000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.74800000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.33500000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.86900000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      16.535000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      6.0080000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.14000000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.68300000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      12.518000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.29700000000       1.0000000000    
   })
 ]
%
% BASIS SET: (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g]
% AUGMENTING FUNCTIONS: Tight (3s,3p,3d,2f,1g)
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f,1g)
 chlorine: "aug-cc-pCVQZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      834900.00000      0.23168800000E-04 -0.64964900000E-05  0.19664500000E-05
      125000.00000      0.18015400000E-03 -0.50489500000E-04  0.15262000000E-04
      28430.000000      0.94778200000E-03 -0.26611300000E-03  0.80608600000E-04
      8033.0000000      0.40013900000E-02 -0.11249900000E-02  0.33996000000E-03
      2608.0000000      0.14462900000E-01 -0.41049700000E-02  0.12455100000E-02
      933.90000000      0.45658600000E-01 -0.13198700000E-01  0.39961200000E-02
      360.00000000      0.12324800000     -0.37534200000E-01  0.11475100000E-01
      147.00000000      0.26436900000     -0.89723300000E-01  0.27550400000E-01
      62.880000000      0.38298900000     -0.16767100000      0.53291700000E-01
      27.600000000      0.27093400000     -0.17476300000      0.57124600000E-01
      11.080000000      0.47140400000E-01  0.11490900000     -0.39520100000E-01
      5.0750000000     -0.37176600000E-02  0.56361800000     -0.26434300000    
      2.2780000000      0.21915800000E-02  0.44160600000     -0.34929100000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.77750000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.35270000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.14310000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      20.689000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      10.880000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      5.7220000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.51900000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      1703.0000000      0.47403900000E-03 -0.12826600000E-03
      403.60000000      0.40641200000E-02 -0.10935600000E-02
      130.30000000      0.21335500000E-01 -0.58342900000E-02
      49.050000000      0.79461100000E-01 -0.21925800000E-01
      20.260000000      0.20892700000     -0.60138500000E-01
      8.7870000000      0.36494500000     -0.10692900000    
      3.9190000000      0.37172500000     -0.12245400000    
      1.7650000000      0.14629200000      0.38361900000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.72070000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.28390000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.10600000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      20.784000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      9.3790000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      4.2320000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.37600000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.25400000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.62800000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.5510000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      32.255000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      12.888000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      5.1490000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.95200000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.42300000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.0890000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      19.107000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      6.9500000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.21700000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.82700000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      14.782000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.37800000000       1.0000000000    
   })
 ]
%
% BASIS SET: (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g]
% AUGMENTING FUNCTIONS: Tight (3s,3p,3d,2f,1g)
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f,1g)
 argon: "aug-cc-pCVQZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      950600.00000      0.22754500000E-04 -0.64620100000E-05  0.20205600000E-05
      142300.00000      0.17694500000E-03 -0.50234600000E-04  0.15685100000E-04
      32360.000000      0.93128200000E-03 -0.26480400000E-03  0.82861700000E-04
      9145.0000000      0.39286000000E-02 -0.11189500000E-02  0.34926400000E-03
      2970.0000000      0.14206400000E-01 -0.40827600000E-02  0.12797600000E-02
      1064.0000000      0.44811400000E-01 -0.13121600000E-01  0.41036500000E-02
      410.80000000      0.12100100000     -0.37285500000E-01  0.11778900000E-01
      168.00000000      0.26057900000     -0.89470900000E-01  0.28386800000E-01
      71.990000000      0.38136400000     -0.16805400000      0.55240600000E-01
      31.670000000      0.27605800000     -0.17959400000      0.60749200000E-01
      12.890000000      0.50517900000E-01  0.10295300000     -0.36201200000E-01
      5.9290000000     -0.35986600000E-02  0.56263000000     -0.27539800000    
      2.6780000000      0.21879800000E-02  0.45035500000     -0.36284500000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.94160000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.42390000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.17140000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      24.024000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      12.706000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      6.7200000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.61000000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      1890.0000000      0.49575200000E-03 -0.13886300000E-03
      447.80000000      0.42517200000E-02 -0.11887000000E-02
      144.60000000      0.22327700000E-01 -0.63255300000E-02
      54.460000000      0.83087800000E-01 -0.23881300000E-01
      22.510000000      0.21711000000     -0.64923800000E-01
      9.7740000000      0.37450700000     -0.11544400000    
      4.3680000000      0.36644500000     -0.12365100000    
      1.9590000000      0.12924500000      0.64905500000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.82600000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.32970000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.12420000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      23.627000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      10.654000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      4.8040000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.43500000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.31100000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.76300000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.8730000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      37.364000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      15.013000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      6.0320000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.11600000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.54300000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.3250000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      21.884000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      7.9680000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.29400000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.0070000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      17.243000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.45900000000       1.0000000000    
   })
 ]
)
mpqc-2.3.1/lib/basis/aug-cc-pcvtz.kv0000644001335200001440000010573210043114674016556 0ustar  cljanssusers%BASIS "aug-cc-pCVTZ" CARTESIAN
basis:(
%Elements                             References
%--------                             ----------
% H     : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
% He    : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
%Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
%Na - Mg: D.E. Woon and T.H. Dunning, Jr.  (to be published)
%Al - Ar: D.E. Woon and T.H. Dunning, Jr.  J. Chem. Phys. 98, 1358 (1993).
%Ca     : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
%Elements                             References
%--------                             ----------
%Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989) and D. E. Woon and
%         T.H. Dunning, Jr. J. Chem. Phys. 103, 4572 (1995).
%Al - Ar: K.A. Peterson and T.H. Dunning, Jr. J. Chem. Phys. 117, 10548 (2002)
%Ca     : K.A. Peterson (to be published)
%Elements                             References
%--------                             ---------
% H    :  T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
% He   :  D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
% B - F:  R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96,
%         6769 (1992).
%Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
%
%
% BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f]
% AUGMENTING FUNCTIONS: Tight (s,p,d)
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
 boron: "aug-cc-pCVTZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      5473.0000000      0.55500000000E-03 -0.11200000000E-03
      820.90000000      0.42910000000E-02 -0.86800000000E-03
      186.80000000      0.21949000000E-01 -0.44840000000E-02
      52.830000000      0.84441000000E-01 -0.17683000000E-01
      17.080000000      0.23855700000     -0.53639000000E-01
      5.9990000000      0.43507200000     -0.11900500000    
      2.2080000000      0.34195500000     -0.16582400000    
     0.24150000000     -0.95450000000E-02  0.59598100000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.58790000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.86100000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.9400000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      8.3110000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.29140000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      12.050000000      0.13118000000E-01
      2.6130000000      0.79896000000E-01
     0.74750000000      0.27727500000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.23850000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.76980000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      6.0160000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      22.891000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.20960000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.66100000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.19900000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      13.015000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.60400000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.49000000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.16300000000       1.0000000000    
   })
 ]
%
% BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f]
% AUGMENTING FUNCTIONS: Tight (s,p,d)
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
 carbon: "aug-cc-pCVTZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      8236.0000000      0.53100000000E-03 -0.11300000000E-03
      1235.0000000      0.41080000000E-02 -0.87800000000E-03
      280.80000000      0.21087000000E-01 -0.45400000000E-02
      79.270000000      0.81853000000E-01 -0.18133000000E-01
      25.590000000      0.23481700000     -0.55760000000E-01
      8.9970000000      0.43440100000     -0.12689500000    
      3.3190000000      0.34612900000     -0.17035200000    
     0.36430000000     -0.89830000000E-02  0.59868400000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.90590000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.12850000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      4.2920000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      11.876000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.44020000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      18.710000000      0.14031000000E-01
      4.1330000000      0.86866000000E-01
      1.2000000000      0.29021600000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.38270000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.12090000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      8.7780000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      33.190000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.35690000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.0970000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.31800000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      14.839000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.10000000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.76100000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.26800000000       1.0000000000    
   })
 ]
%
% BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f]
% AUGMENTING FUNCTIONS: Tight (s,p,d)
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
 nitrogen: "aug-cc-pCVTZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      11420.000000      0.52300000000E-03 -0.11500000000E-03
      1712.0000000      0.40450000000E-02 -0.89500000000E-03
      389.30000000      0.20775000000E-01 -0.46240000000E-02
      110.00000000      0.80727000000E-01 -0.18528000000E-01
      35.570000000      0.23307400000     -0.57339000000E-01
      12.540000000      0.43350100000     -0.13207600000    
      4.6440000000      0.34747200000     -0.17251000000    
     0.51180000000     -0.85080000000E-02  0.59994400000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.2930000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.17870000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      5.9520000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      16.201000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.57600000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      26.630000000      0.14670000000E-01
      5.9480000000      0.91764000000E-01
      1.7420000000      0.29868300000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.55500000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.17250000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      11.871000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      44.849000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.49100000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.6540000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.46900000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      14.200000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.15100000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.0930000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.36400000000       1.0000000000    
   })
 ]
%
% BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f]
% AUGMENTING FUNCTIONS: Tight (s,p,d)
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
 oxygen: "aug-cc-pCVTZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      15330.000000      0.50800000000E-03 -0.11500000000E-03
      2299.0000000      0.39290000000E-02 -0.89500000000E-03
      522.40000000      0.20243000000E-01 -0.46360000000E-02
      147.30000000      0.79181000000E-01 -0.18724000000E-01
      47.550000000      0.23068700000     -0.58463000000E-01
      16.760000000      0.43311800000     -0.13646300000    
      6.2070000000      0.35026000000     -0.17574000000    
     0.68820000000     -0.81540000000E-02  0.60341800000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.7520000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.23840000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      7.8450000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      21.032000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.73760000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      34.460000000      0.15928000000E-01
      7.7490000000      0.99740000000E-01
      2.2800000000      0.31049200000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.71560000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.21400000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      15.159000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      57.437000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.59740000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.3140000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.64500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      15.858000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.21400000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.4280000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.50000000000       1.0000000000    
   })
 ]
%
% BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f]
% AUGMENTING FUNCTIONS: Tight (s,p,d)
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
 fluorine: "aug-cc-pCVTZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      19500.000000      0.50700000000E-03 -0.11700000000E-03
      2923.0000000      0.39230000000E-02 -0.91200000000E-03
      664.50000000      0.20200000000E-01 -0.47170000000E-02
      187.50000000      0.79010000000E-01 -0.19086000000E-01
      60.620000000      0.23043900000     -0.59655000000E-01
      21.420000000      0.43287200000     -0.14001000000    
      7.9500000000      0.34996400000     -0.17678200000    
     0.88150000000     -0.78920000000E-02  0.60504300000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.2570000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.30410000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      9.8120000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      25.943000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.91580000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      43.880000000      0.16665000000E-01
      9.9260000000      0.10447200000    
      2.9300000000      0.31726000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.91320000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.26720000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      18.756000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      71.348000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.73610000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      3.1070000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.85500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      19.108000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.29200000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.9170000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.72400000000       1.0000000000    
   })
 ]
%
% BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f]
% AUGMENTING FUNCTIONS: Tight (s,p,d)
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
 neon: "aug-cc-pCVTZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      24350.000000      0.50200000000E-03 -0.11800000000E-03
      3650.0000000      0.38810000000E-02 -0.91500000000E-03
      829.60000000      0.19997000000E-01 -0.47370000000E-02
      234.00000000      0.78418000000E-01 -0.19233000000E-01
      75.610000000      0.22967600000     -0.60369000000E-01
      26.730000000      0.43272200000     -0.14250800000    
      9.9270000000      0.35064200000     -0.17771000000    
      1.1020000000     -0.76450000000E-02  0.60583600000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.8360000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.37820000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      12.083000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      31.947000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.11330000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      54.700000000      0.17151000000E-01
      12.430000000      0.10765600000    
      3.6790000000      0.32168100000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.1430000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.33000000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      22.827000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      87.017000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.91750000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      4.0140000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.0960000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      23.168000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.38600000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      2.5440000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.0840000000       1.0000000000    
   })
 ]
%
% BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f]
% AUGMENTING FUNCTIONS: Tight (2s,2p,2d,1f)
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
 aluminum: "aug-cc-pCVTZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      205500.00000      0.67883600000E-04 -0.17637700000E-04  0.40731500000E-05
      30780.000000      0.52714900000E-03 -0.13719500000E-03  0.31656600000E-04
      7006.0000000      0.27620300000E-02 -0.71891000000E-03  0.16611600000E-03
      1985.0000000      0.11472800000E-01 -0.30114600000E-02  0.69499200000E-03
      649.10000000      0.39818800000E-01 -0.10601400000E-01  0.24551100000E-02
      235.00000000      0.11504000000     -0.32134500000E-01  0.74459800000E-02
      91.620000000      0.26088700000     -0.80315600000E-01  0.18825300000E-01
      37.670000000      0.39638600000     -0.15679400000      0.37277200000E-01
      15.910000000      0.28459700000     -0.16837600000      0.41949600000E-01
      5.8500000000      0.44458300000E-01  0.12687900000     -0.35437500000E-01
      2.5420000000     -0.48983800000E-02  0.56149400000     -0.17513200000    
      1.0570000000      0.26125300000E-02  0.43661300000     -0.27620300000    
     0.14550000000      0.72206800000E-03 -0.11456300000E-01  0.65280900000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.29310000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.56500000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      7.4880000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.2720000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.22100000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      444.40000000      0.16278600000E-02 -0.28634100000E-03
      105.10000000      0.13068700000E-01 -0.24230800000E-02
      33.470000000      0.61234100000E-01 -0.10865800000E-01
      12.330000000      0.18787000000     -0.36430700000E-01
      4.8690000000      0.36045200000     -0.64107400000E-01
      1.9610000000      0.40845400000     -0.97223900000E-01
     0.18880000000      0.97651400000E-02  0.50344800000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.78340000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.55570000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      2.2020000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      5.5480000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.14600000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.10900000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.33300000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.6340000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      8.6460000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.35600000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.24400000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      5.6860000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.85800000000E-01   1.0000000000    
   })
 ]
%
% BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f]
% AUGMENTING FUNCTIONS: Tight (2s,2p,2d,1f)
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
 silicon: "aug-cc-pCVTZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      254900.00000      0.62510100000E-04 -0.16637000000E-04  0.42625700000E-05
      38190.000000      0.48555300000E-03 -0.12931000000E-03  0.33106200000E-04
      8690.0000000      0.25451600000E-02 -0.67882800000E-03  0.17401500000E-03
      2462.0000000      0.10586600000E-01 -0.28411700000E-02  0.72757400000E-03
      804.80000000      0.36878700000E-01 -0.10055100000E-01  0.25833300000E-02
      291.30000000      0.10747900000     -0.30577400000E-01  0.78635400000E-02
      113.60000000      0.24793600000     -0.77725600000E-01  0.20215500000E-01
      46.750000000      0.39092700000     -0.15423600000      0.40732000000E-01
      19.820000000      0.30202600000     -0.18036800000      0.49935800000E-01
      7.7080000000      0.55923600000E-01  0.79821800000E-01 -0.24939600000E-01
      3.3400000000     -0.40240600000E-02  0.54744100000     -0.19035000000    
      1.4020000000      0.25803000000E-02  0.48011900000     -0.31835000000    
     0.20700000000      0.60793000000E-03 -0.10699600000E-01  0.68118000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.43870000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.79440000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      9.1640000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.6210000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.33000000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      481.50000000      0.19204500000E-02 -0.40522000000E-03
      113.90000000      0.15355200000E-01 -0.33589600000E-02
      36.230000000      0.71399100000E-01 -0.15286000000E-01
      13.340000000      0.21305200000     -0.48921800000E-01
      5.2520000000      0.39035400000     -0.85500800000E-01
      2.1200000000      0.39372100000     -0.11213700000    
     0.25280000000      0.39563000000E-02  0.55191900000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.85610000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.78890000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      6.4580000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      2.5170000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.23700000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.15900000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.48100000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      10.671000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      3.3080000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.55600000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.33600000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      7.0010000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.12500000000       1.0000000000    
   })
 ]
%
% BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f]
% AUGMENTING FUNCTIONS: Tight (2s,2p,2d,1f)
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
 phosphorus: "aug-cc-pCVTZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      312400.00000      0.57696000000E-04 -0.15670900000E-04  0.43063100000E-05
      46800.000000      0.44829600000E-03 -0.12172400000E-03  0.33419400000E-04
      10650.000000      0.23493900000E-02 -0.63967200000E-03  0.17588500000E-03
      3018.0000000      0.97826500000E-02 -0.26742600000E-02  0.73434000000E-03
      986.80000000      0.34146700000E-01 -0.94983100000E-02  0.26177500000E-02
      357.40000000      0.10020400000     -0.28934900000E-01  0.79785200000E-02
      139.60000000      0.23437200000     -0.74512100000E-01  0.20794000000E-01
      57.630000000      0.38243400000     -0.14993800000      0.42444600000E-01
      24.600000000      0.31808800000     -0.18946700000      0.56343600000E-01
      10.120000000      0.70778800000E-01  0.36327000000E-01 -0.12735800000E-01
      4.2830000000     -0.18179900000E-02  0.52881600000     -0.19649500000    
      1.8050000000      0.21618000000E-02  0.51911500000     -0.35355500000    
     0.27820000000      0.43229700000E-03 -0.92569500000E-02  0.70091200000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.61580000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.10550000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      10.978000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.0060000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.40900000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      504.90000000      0.23372800000E-02 -0.55523600000E-03
      119.40000000      0.18541000000E-01 -0.44591300000E-02
      37.960000000      0.84969300000E-01 -0.20635000000E-01
      13.950000000      0.24461500000     -0.61769400000E-01
      5.4570000000      0.42276600000     -0.10892400000    
      2.1770000000      0.36843900000     -0.10559900000    
     0.28770000000     -0.37900500000E-02  0.57698100000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.80100000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.97140000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      7.0840000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      2.7010000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.30700000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.21600000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.65200000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      12.891000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      4.0560000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.77500000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.45200000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      8.4620000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.16500000000       1.0000000000    
   })
 ]
%
% BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f]
% AUGMENTING FUNCTIONS: Tight (2s,2p,2d,1f)
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
 sulfur: "aug-cc-pCVTZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      374100.00000      0.54214000000E-04 -0.14983700000E-04  0.43506600000E-05
      56050.000000      0.42085500000E-03 -0.11619800000E-03  0.33714000000E-04
      12760.000000      0.22069800000E-02 -0.61158300000E-03  0.17767400000E-03
      3615.0000000      0.91925800000E-02 -0.25537000000E-02  0.74111600000E-03
      1183.0000000      0.32112300000E-01 -0.90870800000E-02  0.26459100000E-02
      428.80000000      0.94668300000E-01 -0.27704500000E-01  0.80748700000E-02
      167.80000000      0.22363000000     -0.72002000000E-01  0.21227600000E-01
      69.470000000      0.37439300000     -0.14643900000      0.43832300000E-01
      29.840000000      0.32910800000     -0.19515000000      0.61271600000E-01
      12.720000000      0.84703800000E-01  0.81919300000E-02 -0.36151000000E-02
      5.2440000000      0.44085100000E-03  0.51660100000     -0.20451000000    
      2.2190000000      0.16482700000E-02  0.54217800000     -0.38187100000    
     0.34900000000      0.30130600000E-03 -0.91807200000E-02  0.71414700000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.77670000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.13220000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      12.928000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.4130000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.49700000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      574.40000000      0.24226400000E-02 -0.62010200000E-03
      135.80000000      0.19279600000E-01 -0.49388200000E-02
      43.190000000      0.88540100000E-01 -0.23264700000E-01
      15.870000000      0.25465400000     -0.68519500000E-01
      6.2080000000      0.43398400000     -0.12389600000    
      2.4830000000      0.35495300000     -0.96949900000E-01
     0.32290000000     -0.50297700000E-02  0.56939400000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.86880000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.10980000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      8.1140000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      3.1060000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.35100000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.26900000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.81900000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      15.254000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      4.8450000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.10100000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.55700000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      10.052000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.21800000000       1.0000000000    
   })
 ]
%
% BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f]
% AUGMENTING FUNCTIONS: Tight (s,p,d,f)
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
 chlorine: "aug-cc-pCVTZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      456100.00000      0.49297000000E-04 -0.13830400000E-04  0.41854600000E-05
      68330.000000      0.38302900000E-03 -0.10727900000E-03  0.32439500000E-04
      15550.000000      0.20085400000E-02 -0.56508300000E-03  0.17110500000E-03
      4405.0000000      0.83855800000E-02 -0.23613500000E-02  0.71417600000E-03
      1439.0000000      0.29470300000E-01 -0.84588600000E-02  0.25670500000E-02
      520.40000000      0.87832500000E-01 -0.25963800000E-01  0.78855200000E-02
      203.10000000      0.21147300000     -0.68636200000E-01  0.21086700000E-01
      83.960000000      0.36536400000     -0.14187400000      0.44226400000E-01
      36.200000000      0.34088400000     -0.19931900000      0.65167000000E-01
      15.830000000      0.10213300000     -0.19566200000E-01  0.60301200000E-02
      6.3340000000      0.31167500000E-02  0.49974100000     -0.20649500000    
      2.6940000000      0.10575100000E-02  0.56373600000     -0.40587100000    
     0.43130000000      0.15613600000E-03 -0.83509100000E-02  0.72566100000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.97680000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.16250000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      15.064000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.8740000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.59100000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      663.30000000      0.24044800000E-02 -0.65214500000E-03
      156.80000000      0.19214800000E-01 -0.51944500000E-02
      49.980000000      0.88509700000E-01 -0.24693800000E-01
      18.420000000      0.25602000000     -0.72816700000E-01
      7.2400000000      0.43692700000     -0.13403000000    
      2.9220000000      0.35033400000     -0.94774200000E-01
     0.38180000000     -0.45842300000E-02  0.56466700000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.0220000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.13010000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      9.4800000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      3.6680000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.41900000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.0460000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.34400000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      17.957000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      5.7600000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.13500000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.70600000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      11.779000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.31200000000       1.0000000000    
   })
 ]
%
% BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f]
% AUGMENTING FUNCTIONS: Tight (2s,2p,2d,1f)
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
 argon: "aug-cc-pCVTZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      545000.00000      0.45582800000E-04 -0.12955100000E-04  0.40499000000E-05
      81640.000000      0.35410800000E-03 -0.10042800000E-03  0.31369100000E-04
      18580.000000      0.18579700000E-02 -0.52958300000E-03  0.16564600000E-03
      5261.0000000      0.77685100000E-02 -0.22139600000E-02  0.69166200000E-03
      1717.0000000      0.27423200000E-01 -0.79684500000E-02  0.24979000000E-02
      619.90000000      0.82383600000E-01 -0.24580300000E-01  0.77107400000E-02
      241.60000000      0.20123000000     -0.65779800000E-01  0.20871400000E-01
      99.790000000      0.35678100000     -0.13794200000      0.44396500000E-01
      43.150000000      0.34956300000     -0.20163000000      0.68022400000E-01
      19.140000000      0.11826600000     -0.41283400000E-01  0.14135000000E-01
      7.4880000000      0.56019000000E-02  0.48468000000     -0.20748900000    
      3.2050000000      0.48347300000E-03  0.57922400000     -0.42504500000    
     0.52040000000      0.29202500000E-04 -0.72755300000E-02  0.73362700000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.1960000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.19540000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      17.362000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      3.3780000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.68500000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      761.80000000      0.23697600000E-02 -0.66721100000E-03
      180.20000000      0.19019900000E-01 -0.53271700000E-02
      57.500000000      0.88080700000E-01 -0.25549400000E-01
      21.240000000      0.25637700000     -0.75719700000E-01
      8.3880000000      0.43871100000     -0.14113300000    
      3.4160000000      0.34756900000     -0.93276800000E-01
     0.45230000000     -0.52388200000E-02  0.56245000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.2060000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.15450000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      11.019000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      4.3070000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.48700000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.41000000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.2540000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      20.706000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      6.6810000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.16900000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.89000000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      13.674000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.40600000000       1.0000000000    
   })
 ]
)
mpqc-2.3.1/lib/basis/aug-cc-pv5z.kv0000644001335200001440000025301410043114674016311 0ustar  cljanssusers%BASIS "aug-cc-pV5Z" CARTESIAN
basis:(
%Elements                             References
%--------                             ----------
%H      : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
%He     : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
%Li     : Unofficial set from D. Feller.
%B  - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
%Na - Mg: Unofficial set from D. Feller.
%Al - Ar: D.E. Woon and T.H. Dunning, Jr.  J. Chem. Phys. 98, 1358 (1993).
%Ca     : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
%Elements                             References
%--------                             ---------
% H    :  T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
%         Diffuse s exponent - S. Mielke
% He   :  D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
% B - F:  R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96,
%         6769 (1992).
%Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
%
%
% BASIS SET: (8s,4p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g)
 hydrogen: "aug-cc-pV5Z": [
  (type: [am = s]
   {exp coef:0} = {
      402.00000000      0.27900000000E-03
      60.240000000      0.21650000000E-02
      13.730000000      0.11201000000E-01
      3.9050000000      0.44878000000E-01
   })
  (type: [am = s]
   {exp coef:0} = {
      1.2830000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.46550000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.18110000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.72790000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.20700000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      4.5160000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.7120000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.64900000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.24600000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.74400000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.9500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.2060000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.49300000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.15600000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      2.5060000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.87500000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.27400000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      2.3580000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.54300000000       1.0000000000    
   })
 ]
%
% BASIS SET: (8s,4p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g)
 helium: "aug-cc-pV5Z": [
  (type: [am = s]
   {exp coef:0} = {
      1145.0000000      0.35900000000E-03
      171.70000000      0.27710000000E-02
      39.070000000      0.14251000000E-01
      11.040000000      0.55566000000E-01
   })
  (type: [am = s]
   {exp coef:0} = {
      3.5660000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.2400000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.44730000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.16400000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.46640000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      10.153000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      3.6270000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.2960000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.46300000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.14000000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      7.6660000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.6470000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.91400000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.28920000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      5.4110000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.7070000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.53450000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      3.4300000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.78990000000       1.0000000000    
   })
 ]
%
% BASIS SET: (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g,1h)
 boron: "aug-cc-pV5Z": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      68260.000000      0.24000000000E-04 -0.50000000000E-05
      10230.000000      0.18500000000E-03 -0.37000000000E-04
      2328.0000000      0.97000000000E-03 -0.19600000000E-03
      660.40000000      0.40560000000E-02 -0.82400000000E-03
      216.20000000      0.14399000000E-01 -0.29230000000E-02
      78.600000000      0.43901000000E-01 -0.91380000000E-02
      30.980000000      0.11305700000     -0.24105000000E-01
      12.960000000      0.23382500000     -0.54755000000E-01
      5.6590000000      0.35396000000     -0.96943000000E-01
      2.5560000000      0.30154700000     -0.13748500000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.1750000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.42490000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.17120000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.69130000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.26100000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      66.440000000      0.83800000000E-03
      15.710000000      0.64090000000E-02
      4.9360000000      0.28081000000E-01
      1.7700000000      0.92152000000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.70080000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.29010000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.12110000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.49730000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.15700000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.0100000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.79600000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.31600000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.12500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.43100000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.2150000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.52500000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.22700000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.84300000000E-01   1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.1240000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.46100000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.20200000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.83400000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.38400000000       1.0000000000    
   })
 ]
%
% BASIS SET: (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g,1h)
 carbon: "aug-cc-pV5Z": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      96770.000000      0.25000000000E-04 -0.50000000000E-05
      14500.000000      0.19000000000E-03 -0.41000000000E-04
      3300.0000000      0.10000000000E-02 -0.21300000000E-03
      935.80000000      0.41830000000E-02 -0.89700000000E-03
      306.20000000      0.14859000000E-01 -0.31870000000E-02
      111.30000000      0.45301000000E-01 -0.99610000000E-02
      43.900000000      0.11650400000     -0.26375000000E-01
      18.400000000      0.24024900000     -0.60001000000E-01
      8.0540000000      0.35879900000     -0.10682500000    
      3.6370000000      0.29394100000     -0.14416600000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.6560000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.63330000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.25450000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.10190000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.39400000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      101.80000000      0.89100000000E-03
      24.040000000      0.69760000000E-02
      7.5710000000      0.31669000000E-01
      2.7320000000      0.10400600000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.0850000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.44960000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.18760000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.76060000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.27200000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      3.1340000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.2330000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.48500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.19100000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.70100000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      2.0060000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.83800000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.35000000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.13800000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.7530000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.67800000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.31900000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      1.2590000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.58600000000       1.0000000000    
   })
 ]
%
% BASIS SET: (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g,1h)
 nitrogen: "aug-cc-pV5Z": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      129200.00000      0.25000000000E-04 -0.60000000000E-05
      19350.000000      0.19700000000E-03 -0.43000000000E-04
      4404.0000000      0.10320000000E-02 -0.22700000000E-03
      1248.0000000      0.43250000000E-02 -0.95800000000E-03
      408.00000000      0.15380000000E-01 -0.34160000000E-02
      148.20000000      0.46867000000E-01 -0.10667000000E-01
      58.500000000      0.12011600000     -0.28279000000E-01
      24.590000000      0.24569500000     -0.64020000000E-01
      10.810000000      0.36137900000     -0.11393200000    
      4.8820000000      0.28728300000     -0.14699500000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.1950000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.87150000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.35040000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.13970000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.51800000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      147.00000000      0.89200000000E-03
      34.760000000      0.70820000000E-02
      11.000000000      0.32816000000E-01
      3.9950000000      0.10820900000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.5870000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.65330000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.26860000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.10670000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.36900000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      4.6470000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.8130000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.70700000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.27600000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.97100000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      2.9420000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.2040000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.49300000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.19200000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      2.5110000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.94200000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.43600000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      1.7680000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.78800000000       1.0000000000    
   })
 ]
%
% BASIS SET: (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g,1h)
 oxygen: "aug-cc-pV5Z": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      164200.00000      0.26000000000E-04 -0.60000000000E-05
      24590.000000      0.20500000000E-03 -0.46000000000E-04
      5592.0000000      0.10760000000E-02 -0.24400000000E-03
      1582.0000000      0.45220000000E-02 -0.10310000000E-02
      516.10000000      0.16108000000E-01 -0.36880000000E-02
      187.20000000      0.49085000000E-01 -0.11514000000E-01
      73.930000000      0.12485700000     -0.30435000000E-01
      31.220000000      0.25168600000     -0.68147000000E-01
      13.810000000      0.36242000000     -0.12036800000    
      6.2560000000      0.27905100000     -0.14826000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.7760000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.1380000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.46000000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.18290000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.65500000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      195.50000000      0.91800000000E-03
      46.160000000      0.73880000000E-02
      14.580000000      0.34958000000E-01
      5.2960000000      0.11543100000    
   })
  (type: [am = p]
   {exp coef:0} = {
      2.0940000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.84710000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.33680000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.12850000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.44600000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      5.8790000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.3070000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.90500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.35500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.13100000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      4.0160000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.5540000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.60100000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.23700000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      3.3500000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.1890000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.51700000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      2.3190000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      1.0240000000       1.0000000000    
   })
 ]
%
% BASIS SET: (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g,1h)
 fluorine: "aug-cc-pV5Z": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      211400.00000      0.26000000000E-04 -0.60000000000E-05
      31660.000000      0.20100000000E-03 -0.47000000000E-04
      7202.0000000      0.10560000000E-02 -0.24400000000E-03
      2040.0000000      0.44320000000E-02 -0.10310000000E-02
      666.40000000      0.15766000000E-01 -0.36830000000E-02
      242.00000000      0.48112000000E-01 -0.11513000000E-01
      95.530000000      0.12323200000     -0.30663000000E-01
      40.230000000      0.25151900000     -0.69572000000E-01
      17.720000000      0.36452500000     -0.12399200000    
      8.0050000000      0.27976600000     -0.15021400000    
   })
  (type: [am = s]
   {exp coef:0} = {
      3.5380000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.4580000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.58870000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.23240000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.80600000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      241.90000000      0.10020000000E-02
      57.170000000      0.80540000000E-02
      18.130000000      0.38048000000E-01
      6.6240000000      0.12377900000    
   })
  (type: [am = p]
   {exp coef:0} = {
      2.6220000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.0570000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.41760000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.15740000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.55000000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      7.7600000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      3.0320000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.1850000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.46300000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.17200000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      5.3980000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      2.0780000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.80000000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.33100000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      4.3380000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.5130000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.66300000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      2.9950000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      1.3260000000       1.0000000000    
   })
 ]
%
% BASIS SET: (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g,1h)
 neon: "aug-cc-pV5Z": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      262700.00000      0.26000000000E-04 -0.60000000000E-05
      39350.000000      0.20000000000E-03 -0.47000000000E-04
      8955.0000000      0.10500000000E-02 -0.24700000000E-03
      2538.0000000      0.44000000000E-02 -0.10380000000E-02
      829.90000000      0.15649000000E-01 -0.37110000000E-02
      301.50000000      0.47758000000E-01 -0.11593000000E-01
      119.00000000      0.12294300000     -0.31086000000E-01
      50.000000000      0.25248300000     -0.70972000000E-01
      21.980000000      0.36631400000     -0.12726600000    
      9.8910000000      0.27961700000     -0.15123100000    
   })
  (type: [am = s]
   {exp coef:0} = {
      4.3270000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.8040000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.72880000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.28670000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.95700000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      299.10000000      0.10380000000E-02
      70.730000000      0.83750000000E-02
      22.480000000      0.39693000000E-01
      8.2460000000      0.12805600000    
   })
  (type: [am = p]
   {exp coef:0} = {
      3.2690000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.3150000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.51580000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.19180000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.65400000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      9.8370000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      3.8440000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.5020000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.58700000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.21300000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      7.0900000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      2.7380000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.0570000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.42500000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      5.4600000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.8800000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.80900000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      3.7760000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      1.6280000000       1.0000000000    
   })
 ]
%
% BASIS SET: (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h]
% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g,1h)
 aluminum: "aug-cc-pV5Z": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      3269000.0000      0.21396200000E-05 -0.55602600000E-06  0.12842300000E-06
      489400.00000      0.16626400000E-04 -0.43230300000E-05  0.99751400000E-06
      111400.00000      0.87516800000E-04 -0.22741300000E-04  0.52548000000E-05
      31560.000000      0.36899000000E-03 -0.96011600000E-04  0.22145000000E-04
      10320.000000      0.13390300000E-02 -0.34837600000E-03  0.80546400000E-04
      3731.0000000      0.43563600000E-02 -0.11383600000E-02  0.26250600000E-03
      1456.0000000      0.12895500000E-01 -0.33874400000E-02  0.78422000000E-03
      604.10000000      0.34820100000E-01 -0.93150500000E-02  0.21503900000E-02
      263.50000000      0.84353000000E-01 -0.23302300000E-01  0.54197400000E-02
      119.80000000      0.17590700000     -0.52348600000E-01  0.12168600000E-01
      56.320000000      0.29209100000     -0.99949900000E-01  0.23682300000E-01
      27.190000000      0.32822000000     -0.15056000000      0.36093700000E-01
      13.260000000      0.18692700000     -0.11912100000      0.30328400000E-01
      6.0520000000      0.31043000000E-01  0.10809100000     -0.30903400000E-01
      2.9810000000     -0.50892200000E-03  0.41112900000     -0.11912600000    
      1.4760000000      0.14883600000E-02  0.45721400000     -0.21114500000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.73340000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.24470000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.10880000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.46720000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.17700000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      1461.0000000      0.20861300000E-03 -0.37194700000E-04
      346.20000000      0.18100500000E-02 -0.32856300000E-03
      112.20000000      0.97343300000E-02 -0.17426400000E-02
      42.510000000      0.37826600000E-01 -0.69482800000E-02
      17.720000000      0.11089800000     -0.20280700000E-01
      7.8520000000      0.23429500000     -0.44865700000E-01
      3.5710000000      0.34524500000     -0.64327800000E-01
      1.6370000000      0.33143000000     -0.75266600000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.73820000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.25770000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.97730000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.36900000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.11500000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.3170000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.52600000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.21000000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.84000000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.29400000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.13000000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.25800000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.51300000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.50900000000E-01   1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.25200000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.54300000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.10690000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.44600000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.22700000000       1.0000000000    
   })
 ]
%
% BASIS SET: (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h]
% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g,1h)
 silicon: "aug-cc-pV5Z": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      3948000.0000      0.20371200000E-05 -0.54208500000E-06  0.13890700000E-06
      591100.00000      0.15839400000E-04 -0.42167700000E-05  0.10795300000E-05
      134500.00000      0.83359000000E-04 -0.22181300000E-04  0.56862800000E-05
      38120.000000      0.35136100000E-03 -0.93602800000E-04  0.23953700000E-04
      12460.000000      0.12766000000E-02 -0.34011600000E-03  0.87240900000E-04
      4504.0000000      0.41519100000E-02 -0.11106100000E-02  0.28416300000E-03
      1758.0000000      0.12303000000E-01 -0.33087800000E-02  0.84984000000E-03
      729.10000000      0.33310200000E-01 -0.91160200000E-02  0.23352700000E-02
      318.00000000      0.80984500000E-01 -0.22879000000E-01  0.59046600000E-02
      144.60000000      0.17029000000     -0.51711900000E-01  0.13346100000E-01
      67.970000000      0.28687900000     -0.99909100000E-01  0.26288900000E-01
      32.820000000      0.33034000000     -0.15274700000      0.40742600000E-01
      16.030000000      0.19660200000     -0.12750800000      0.36147600000E-01
      7.3960000000      0.35453500000E-01  0.94696300000E-01 -0.30392300000E-01
      3.6610000000     -0.53520400000E-03  0.41403600000     -0.13596100000    
      1.8230000000      0.16146500000E-02  0.46793400000     -0.25014400000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.91470000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.33930000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.15000000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.64380000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.26000000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      1780.0000000      0.20120600000E-03 -0.42715200000E-04
      421.80000000      0.17493700000E-02 -0.37703900000E-03
      136.70000000      0.94814100000E-02 -0.20224000000E-02
      51.810000000      0.37231300000E-01 -0.81283300000E-02
      21.600000000      0.11076300000     -0.24227200000E-01
      9.5630000000      0.23793300000     -0.54382500000E-01
      4.3500000000      0.35369100000     -0.79905100000E-01
      2.0060000000      0.32883900000     -0.88895800000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.92050000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.35000000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.13810000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.53380000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.19200000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.12600000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.32100000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.81700000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.0820000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.46800000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.16900000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.34100000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.68800000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.73500000000E-01   1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.32000000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.70500000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.15100000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.58300000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.32300000000       1.0000000000    
   })
 ]
%
% BASIS SET: (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h]
% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g,1h)
 phosphorus: "aug-cc-pV5Z": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      4666000.0000      0.19675900000E-05 -0.53415300000E-06  0.14677600000E-06
      698600.00000      0.15296300000E-04 -0.41542200000E-05  0.11406400000E-05
      159000.00000      0.80482600000E-04 -0.21848400000E-04  0.60056800000E-05
      45040.000000      0.33973700000E-03 -0.92327200000E-04  0.25342700000E-04
      14720.000000      0.12329100000E-02 -0.33510900000E-03  0.92160600000E-04
      5323.0000000      0.40134500000E-02 -0.10950800000E-02  0.30056300000E-03
      2076.0000000      0.11912400000E-01 -0.32679800000E-02  0.89988400000E-03
      861.10000000      0.32251100000E-01 -0.89995100000E-02  0.24735400000E-02
      375.70000000      0.78664300000E-01 -0.22652800000E-01  0.62681200000E-02
      170.80000000      0.16645800000     -0.51465000000E-01  0.14259800000E-01
      80.290000000      0.28303900000     -0.10018600000      0.28276900000E-01
      38.770000000      0.33194200000     -0.15507500000      0.44512400000E-01
      18.930000000      0.20335200000     -0.13381800000      0.40721700000E-01
      8.7960000000      0.38318300000E-01  0.87836100000E-01 -0.30190800000E-01
      4.3580000000     -0.38472000000E-03  0.42258100000     -0.15289400000    
      2.1740000000      0.15874400000E-02  0.47489900000     -0.28241100000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.0950000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.44000000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.19450000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.83760000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.33500000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      2010.0000000      0.21591500000E-03 -0.51144400000E-04
      476.30000000      0.18753600000E-02 -0.44835600000E-03
      154.40000000      0.10174200000E-01 -0.24234000000E-02
      58.510000000      0.39985600000E-01 -0.96982600000E-02
      24.400000000      0.11856300000     -0.29096500000E-01
      10.800000000      0.25181600000     -0.64172600000E-01
      4.9130000000      0.36656500000     -0.94507100000E-01
      2.2690000000      0.31617700000     -0.93470000000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
      1.0430000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.43130000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.17670000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.70090000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.25300000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.16600000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.41800000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.0540000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.6560000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.62400000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.21900000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.45000000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.92300000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.95000000000E-01   1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.41200000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.90300000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.18400000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.74500000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.37200000000       1.0000000000    
   })
 ]
%
% BASIS SET: (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h]
% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g,1h)
 sulfur: "aug-cc-pV5Z": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      5481000.0000      0.18933800000E-05 -0.52291200000E-06  0.15182300000E-06
      820600.00000      0.14721100000E-04 -0.40669000000E-05  0.11800800000E-05
      186700.00000      0.77508400000E-04 -0.21406500000E-04  0.62169900000E-05
      52880.000000      0.32722400000E-03 -0.90454000000E-04  0.26240500000E-04
      17250.000000      0.11936500000E-02 -0.33008000000E-03  0.95904000000E-04
      6226.0000000      0.38839300000E-02 -0.10778200000E-02  0.31267800000E-03
      2429.0000000      0.11533600000E-01 -0.32187400000E-02  0.93632200000E-03
      1007.0000000      0.31274800000E-01 -0.88721700000E-02  0.25779000000E-02
      439.50000000      0.76438700000E-01 -0.22377100000E-01  0.65412100000E-02
      199.80000000      0.16270000000     -0.51057700000E-01  0.14963000000E-01
      93.920000000      0.27932800000     -0.10022500000      0.29894000000E-01
      45.340000000      0.33314500000     -0.15679500000      0.47694600000E-01
      22.150000000      0.20983600000     -0.13974800000      0.44955600000E-01
      10.340000000      0.41597400000E-01  0.81005900000E-01 -0.29300900000E-01
      5.1190000000     -0.45055200000E-03  0.43088300000     -0.16891600000    
      2.5530000000      0.16885500000E-02  0.48168800000     -0.31101400000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.2820000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.54500000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.24110000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.10350000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.42000000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      2200.0000000      0.23904900000E-03 -0.60856200000E-04
      521.40000000      0.20768600000E-02 -0.53041900000E-03
      169.00000000      0.11236300000E-01 -0.28791500000E-02
      64.050000000      0.44069000000E-01 -0.11439700000E-01
      26.720000000      0.12916800000     -0.34276400000E-01
      11.830000000      0.26908300000     -0.73581100000E-01
      5.3780000000      0.37861100000     -0.10778200000    
      2.4820000000      0.29677900000     -0.87976900000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
      1.1160000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.48480000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.20060000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.79510000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.29400000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.20500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.51200000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.2810000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      3.2030000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.79400000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.25500000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.52900000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.0960000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.11880000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.46300000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.0710000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.22000000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.87200000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.47200000000       1.0000000000    
   })
 ]
%
% BASIS SET: (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h]
% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g,1h)
 chlorine: "aug-cc-pV5Z": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      6410000.0000      0.18135000000E-05 -0.50830300000E-06  0.15380800000E-06
      959600.00000      0.14111800000E-04 -0.39563300000E-05  0.11965400000E-05
      218300.00000      0.74240600000E-04 -0.20809500000E-04  0.62982800000E-05
      61810.000000      0.31413100000E-03 -0.88117500000E-04  0.26645000000E-04
      20140.000000      0.11464200000E-02 -0.32174200000E-03  0.97416200000E-04
      7264.0000000      0.37388800000E-02 -0.10527700000E-02  0.31836000000E-03
      2832.0000000      0.11094600000E-01 -0.31418300000E-02  0.95237700000E-03
      1175.0000000      0.30115200000E-01 -0.86636300000E-02  0.26243000000E-02
      512.60000000      0.73914500000E-01 -0.21935300000E-01  0.66816000000E-02
      233.00000000      0.15825800000     -0.50258400000E-01  0.15359500000E-01
      109.50000000      0.27475300000     -0.99541400000E-01  0.30943200000E-01
      52.860000000      0.33406600000     -0.15764700000      0.50063800000E-01
      25.840000000      0.21758900000     -0.14602400000      0.48978200000E-01
      12.170000000      0.45727800000E-01  0.69223000000E-01 -0.26080700000E-01
      6.0300000000     -0.13473900000E-03  0.43041200000     -0.17842600000    
      3.0120000000      0.16393300000E-02  0.49080200000     -0.33232400000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.5110000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.66040000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.29260000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.12540000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.47900000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      2548.0000000      0.23570200000E-03 -0.63541000000E-04
      603.70000000      0.20515800000E-02 -0.55325900000E-03
      195.60000000      0.11154300000E-01 -0.30279500000E-02
      74.150000000      0.43981600000E-01 -0.12065000000E-01
      30.940000000      0.12999400000     -0.36634800000E-01
      13.690000000      0.27295900000     -0.79076400000E-01
      6.2290000000      0.38369000000     -0.11742200000    
      2.8780000000      0.29187000000     -0.86094300000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
      1.2820000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.56410000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.23480000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.93120000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.34800000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.25000000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.61800000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.5290000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      3.7810000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.10030000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.32000000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.65600000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.3450000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.16400000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.55600000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.3020000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.27700000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      1.0530000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.60700000000       1.0000000000    
   })
 ]
%
% BASIS SET: (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h]
% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g,1h)
 argon: "aug-cc-pV5Z": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      7401000.0000      0.17500000000E-05 -0.50000000000E-06  0.16000000000E-06
      1108000.0000      0.13610000000E-04 -0.38700000000E-05  0.12100000000E-05
      252100.00000      0.71630000000E-04 -0.20340000000E-04  0.63600000000E-05
      71380.000000      0.30303000000E-03 -0.86090000000E-04  0.26890000000E-04
      23260.000000      0.11060800000E-02 -0.31444000000E-03  0.98340000000E-04
      8390.0000000      0.36067100000E-02 -0.10284100000E-02  0.32129000000E-03
      3271.0000000      0.10713210000E-01 -0.30726700000E-02  0.96200000000E-03
      1357.0000000      0.29106770000E-01 -0.84753200000E-02  0.26524500000E-02
      592.00000000      0.71660110000E-01 -0.21520080000E-01  0.67703500000E-02
      269.10000000      0.15414053000     -0.49449320000E-01  0.15617270000E-01
      126.50000000      0.27041707000     -0.98775920000E-01  0.31716660000E-01
      61.030000000      0.33485470000     -0.15830822000      0.51997420000E-01
      29.860000000      0.22434631000     -0.15140298000      0.52475140000E-01
      14.170000000      0.50002840000E-01  0.58242640000E-01 -0.22641470000E-01
      7.0220000000      0.64590000000E-04  0.42938305000     -0.18606229000    
      3.5110000000      0.16864100000E-02  0.49908884000     -0.35014547000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.7580000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.78410000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.34800000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.14910000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.53800000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      2927.0000000      0.23199000000E-03 -0.64910000000E-04
      693.50000000      0.20232900000E-02 -0.56531000000E-03
      224.70000000      0.11034010000E-01 -0.31098800000E-02
      85.170000000      0.43839700000E-01 -0.12469640000E-01
      35.530000000      0.13035904000     -0.38224650000E-01
      15.730000000      0.27574991000     -0.83079180000E-01
      7.1650000000      0.38764330000     -0.12459409000    
      3.3220000000      0.28740741000     -0.83297130000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
      1.4780000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.65520000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.27510000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.10970000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.40200000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.30900000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.77000000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.9170000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      4.7760000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.12100000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.40800000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.82500000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.6680000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.20900000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.66500000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.5620000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.33400000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      1.2640000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.74200000000       1.0000000000    
   })
 ]
%
% BASIS SET: (26s,17p,13d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h]
% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g,1h)
 gallium: "aug-cc-pV5Z": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      108615220.00      0.24000000000E-06 -0.70000000000E-07  0.30000000000E-07 -0.70000000000E-08
      16264540.000      0.18600000000E-05 -0.58000000000E-06  0.22000000000E-06 -0.51000000000E-07
      3700111.6000      0.98000000000E-05 -0.30300000000E-05  0.11600000000E-05 -0.27000000000E-06
      1047169.1000      0.41520000000E-04 -0.12870000000E-04  0.49100000000E-05 -0.11420000000E-05
      341067.57000      0.15205000000E-03 -0.47140000000E-04  0.17980000000E-04 -0.41830000000E-05
      122771.54000      0.50077000000E-03 -0.15530000000E-03  0.59200000000E-04 -0.13781000000E-04
      47659.578000      0.15187000000E-02 -0.47180000000E-03  0.18010000000E-03 -0.41882000000E-04
      19633.354000      0.43025000000E-02 -0.13405000000E-02  0.51140000000E-03 -0.11902300000E-03
      8488.7347000      0.11452300000E-01 -0.35955000000E-02  0.13740000000E-02 -0.31960000000E-03
      3823.1381000      0.28564000000E-01 -0.91016000000E-02  0.34818000000E-02 -0.81070000000E-03
      1784.4755000      0.65748500000E-01 -0.21636000000E-01  0.83169000000E-02 -0.19360000000E-02
      860.05305000      0.13528950000     -0.47336500000E-01  0.18318000000E-01 -0.42722000000E-02
      426.69867000      0.23455140000     -0.92499700000E-01  0.36390300000E-01 -0.84945000000E-02
      217.26161000      0.30783510000     -0.15043510000      0.60808300000E-01 -0.14270900000E-01
      112.96987000      0.25299470000     -0.17212270000      0.73293900000E-01 -0.17268100000E-01
      59.449441000      0.96010400000E-01 -0.44017900000E-01  0.19741600000E-01 -0.47782000000E-02
      30.782256000      0.97885000000E-02  0.29738280000     -0.16129700000      0.39492700000E-01
      16.423212000      0.59120000000E-03  0.52797480000     -0.40219480000      0.10272000000    
      8.7578890000     -0.55400000000E-04  0.30089050000     -0.29272480000      0.77352900000E-01
      4.4096290000      0.13800000000E-04  0.45881900000E-01  0.27069420000     -0.84956500000E-01
      2.2494490000     -0.64200000000E-04  0.12828000000E-02  0.63597590000     -0.22198340000    
      1.1261150000      0.16900000000E-04  0.12588000000E-02  0.37024890000     -0.25320890000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.51548600000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.24257800000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.10708600000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.46988000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.17301000000E-01   1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      32152.190000      0.28300000000E-04 -0.10700000000E-04  0.17000000000E-05
      7609.3842000      0.25290000000E-03 -0.95800000000E-04  0.15800000000E-04
      2471.4744000      0.14686000000E-02 -0.55820000000E-03  0.90800000000E-04
      946.06363000      0.65627000000E-02 -0.25040000000E-02  0.41200000000E-03
      401.94711000      0.23802300000E-01 -0.91996000000E-02  0.14984000000E-02
      183.64688000      0.70894500000E-01 -0.27997300000E-01  0.46252000000E-02
      88.533264000      0.16763840000     -0.68874600000E-01  0.11271300000E-01
      44.270355000      0.29597540000     -0.12738430000      0.21321200000E-01
      22.723083000      0.34886100000     -0.15858890000      0.25952300000E-01
      11.823141000      0.21754960000     -0.42496800000E-01  0.66320000000E-02
      6.0421350000      0.52051100000E-01  0.24414400000     -0.50170400000E-01
      3.0317540000      0.34378000000E-02  0.44591110000     -0.84297700000E-01
      1.4933660000      0.98330000000E-03  0.35295220000     -0.90302300000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.70972700000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.24859300000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.94395000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.35887000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.11050000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1040.5046000      0.89200000000E-04
      314.59714000      0.86250000000E-03
      122.78760000      0.50094000000E-02
      54.760369000      0.19964900000E-01
      26.298944000      0.58321400000E-01
      13.263445000      0.13168680000    
      6.8850650000      0.22186760000    
      3.5795250000      0.28250590000    
      1.8315640000      0.28319890000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.91290900000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.43534000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.18851800000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.75800000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.26000000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.13400000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.28260000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.59600000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.51100000000E-01   1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.27500000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.61460000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.11400000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.49860000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.25400000000       1.0000000000    
   })
 ]
%
% BASIS SET: (26s,17p,13d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h]
% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g,1h)
 germanium: "aug-cc-pV5Z": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      122001190.00      0.22000000000E-06 -0.70000000000E-07  0.30000000000E-07 -0.70000000000E-08
      18257470.000      0.17500000000E-05 -0.54000000000E-06  0.21000000000E-06 -0.54000000000E-07
      4150821.5000      0.92000000000E-05 -0.28600000000E-05  0.11000000000E-05 -0.28300000000E-06
      1174101.8000      0.38990000000E-04 -0.12130000000E-04  0.46700000000E-05 -0.11200000000E-05
      382309.15000      0.14280000000E-03 -0.44430000000E-04  0.17130000000E-04 -0.43910000000E-05
      137607.96000      0.47030000000E-03 -0.14640000000E-03  0.56400000000E-04 -0.14461000000E-04
      53419.242000      0.14267000000E-02 -0.44470000000E-03  0.17150000000E-03 -0.43965000000E-04
      22005.756000      0.40434000000E-02 -0.12637000000E-02  0.48720000000E-03 -0.12490000000E-03
      9513.8479000      0.10773200000E-01 -0.33920000000E-02  0.13097000000E-02 -0.33580000000E-03
      4284.1756000      0.26927300000E-01 -0.85979000000E-02  0.33232000000E-02 -0.85250000000E-03
      1999.1664000      0.62237400000E-01 -0.20496400000E-01  0.79591000000E-02 -0.20424000000E-02
      963.24716000      0.12903820000     -0.45057100000E-01  0.17609700000E-01 -0.45245000000E-02
      477.80500000      0.22673120000     -0.88792200000E-01  0.35257600000E-01 -0.90744000000E-02
      243.31589000      0.30489030000     -0.14662990000      0.59768700000E-01 -0.15448300000E-01
      126.63999000      0.26176620000     -0.17431400000      0.74740600000E-01 -0.19433800000E-01
      66.783579000      0.10763480000     -0.61165600000E-01  0.27786300000E-01 -0.73289000000E-02
      34.416084000      0.12623400000E-01  0.27166900000     -0.14728780000      0.39648500000E-01
      18.372814000      0.39180000000E-03  0.52802260000     -0.39742020000      0.11217960000    
      9.8054610000      0.81200000000E-04  0.32401380000     -0.32056660000      0.93568600000E-01
      4.9694030000     -0.48900000000E-04  0.54417700000E-01  0.23319680000     -0.80645900000E-01
      2.5486230000     -0.31700000000E-04  0.14463000000E-02  0.64248900000     -0.25011090000    
      1.2845940000     -0.10900000000E-05  0.14248000000E-02  0.39666840000     -0.29780990000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.58335300000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.29343900000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.13267200000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.59239000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.24274000000E-01   1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      32314.970000      0.31600000000E-04 -0.12200000000E-04  0.24000000000E-05
      7648.2002000      0.28200000000E-03 -0.10840000000E-03  0.21400000000E-04
      2484.2114000      0.16353000000E-02 -0.63110000000E-03  0.12430000000E-03
      951.00305000      0.72864000000E-02 -0.28243000000E-02  0.55890000000E-03
      404.04833000      0.26293100000E-01 -0.10331700000E-01  0.20383000000E-02
      184.60354000      0.77594300000E-01 -0.31210200000E-01  0.62016000000E-02
      88.964128000      0.18036530000     -0.75595400000E-01  0.15010600000E-01
      44.447742000      0.30953540000     -0.13629440000      0.27412700000E-01
      22.799075000      0.34547520000     -0.15901500000      0.31779600000E-01
      11.835928000      0.19632900000     -0.14980500000E-01  0.92280000000E-03
      6.0112940000      0.40906800000E-01  0.28682250000     -0.69834200000E-01
      2.9957840000      0.24197000000E-02  0.46266560000     -0.11196000000    
      1.4695700000      0.80030000000E-03  0.31685050000     -0.99356500000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.69068100000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.28616000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.11774200000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.47385000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.17593000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1226.7982000      0.76300000000E-04
      371.23223000      0.74250000000E-03
      144.89099000      0.43756000000E-02
      64.604130000      0.17925700000E-01
      31.039737000      0.53925300000E-01
      15.643870000      0.12571910000    
      8.1258220000      0.21915660000    
      4.2397620000      0.28606620000    
      2.1863860000      0.28965040000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.1038710000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.53381100000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.23135500000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.95300000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.36400000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.16300000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.32970000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.67090000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.70500000000E-01   1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.31600000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.70340000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.14600000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.58150000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.32000000000       1.0000000000    
   })
 ]
%
% BASIS SET: (26s,17p,13d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h]
% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g,1h)
 arsenic: "aug-cc-pV5Z": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      137507530.00      0.21000000000E-06 -0.70000000000E-07  0.30000000000E-07 -0.70000000000E-08
      20515052.000      0.16300000000E-05 -0.51000000000E-06  0.20000000000E-06 -0.55000000000E-07
      4648716.4000      0.86500000000E-05 -0.27000000000E-05  0.10500000000E-05 -0.28900000000E-06
      1311264.6000      0.36760000000E-04 -0.11470000000E-04  0.44700000000E-05 -0.12300000000E-05
      426185.86000      0.13488000000E-03 -0.42100000000E-04  0.16400000000E-04 -0.45170000000E-05
      153237.06000      0.44460000000E-03 -0.13880000000E-03  0.54040000000E-04 -0.14884000000E-04
      59459.404000      0.13488000000E-02 -0.42180000000E-03  0.16430000000E-03 -0.45265000000E-04
      24492.812000      0.38231000000E-02 -0.11984000000E-02  0.46690000000E-03 -0.12858200000E-03
      10590.253000      0.10190800000E-01 -0.32174000000E-02  0.12552000000E-02 -0.34580100000E-03
      4769.7841000      0.25502700000E-01 -0.81598000000E-02  0.31869000000E-02 -0.87803100000E-03
      2226.3698000      0.59110400000E-01 -0.19483400000E-01  0.76432000000E-02 -0.21073000000E-02
      1073.0862000      0.12328880000     -0.42978700000E-01  0.16966900000E-01 -0.46817000000E-02
      532.50059000      0.21917430000     -0.85298700000E-01  0.34190900000E-01 -0.94558000000E-02
      271.29755000      0.30136120000     -0.14284020000      0.58728700000E-01 -0.16299000000E-01
      141.31195000      0.26948920000     -0.17572820000      0.75885600000E-01 -0.21213800000E-01
      74.584433000      0.11912700000     -0.76412700000E-01  0.35061400000E-01 -0.98944000000E-02
      38.298338000      0.15698000000E-01  0.24665750000     -0.13386230000      0.38637900000E-01
      20.469130000      0.20470000000E-03  0.52538240000     -0.39136340000      0.11888930000    
      10.939578000      0.22360000000E-03  0.34597240000     -0.34628200000      0.10889900000    
      5.5903670000     -0.11680000000E-03  0.63953300000E-01  0.19413270000     -0.72207900000E-01
      2.8828590000      0.41900000000E-05  0.18299000000E-02  0.64519860000     -0.27180000000    
      1.4660860000     -0.21670000000E-04  0.15645000000E-02  0.42348130000     -0.33716620000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.67483900000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.34639900000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.15928900000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.72109000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.29418000000E-01   1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      34166.161000      0.32200000000E-04 -0.12600000000E-04  0.28000000000E-05
      8086.5608000      0.28680000000E-03 -0.11190000000E-03  0.24900000000E-04
      2626.5114000      0.16633000000E-02 -0.65160000000E-03  0.14510000000E-03
      1005.3950000      0.74125000000E-02 -0.29173000000E-02  0.65040000000E-03
      427.12735000      0.26751200000E-01 -0.10673800000E-01  0.23818000000E-02
      195.15113000      0.78894400000E-01 -0.32245500000E-01  0.72207000000E-02
      94.054308000      0.18299160000     -0.77973100000E-01  0.17531800000E-01
      46.999880000      0.31249410000     -0.14010380000      0.31741400000E-01
      24.117457000      0.34453220000     -0.16071320000      0.36544900000E-01
      12.519982000      0.19164360000     -0.76703000000E-02 -0.16024000000E-02
      6.3573250000      0.38713600000E-01  0.30079830000     -0.82464400000E-01
      3.1680520000      0.22418000000E-02  0.47158780000     -0.13443720000    
      1.5534810000      0.72090000000E-03  0.30320640000     -0.10516860000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.71032500000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.32095500000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.13935700000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.58410000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.22043000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1424.4506000      0.66600000000E-04
      431.06676000      0.65370000000E-03
      168.12864000      0.39041000000E-02
      74.866724000      0.16391900000E-01
      35.945855000      0.50623200000E-01
      18.098474000      0.12110210000    
      9.4057800000      0.21681690000    
      4.9239040000      0.28874520000    
      2.5564930000      0.29477690000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.3042330000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.63711800000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.27579500000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.11530000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.48800000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.19600000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.38590000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.75990000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.89900000000E-01   1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.37000000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.80920000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.16550000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.67730000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.36680000000       1.0000000000    
   })
 ]
%
% BASIS SET: (26s,17p,13d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h]
% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g,1h)
 selenium: "aug-cc-pV5Z": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      154432250.00      0.19000000000E-06 -0.60000000000E-07  0.20000000000E-07 -0.70000000000E-08
      23129212.000      0.15100000000E-05 -0.47000000000E-06  0.19000000000E-06 -0.54000000000E-07
      5261792.9000      0.79600000000E-05 -0.24900000000E-05  0.98000000000E-06 -0.28700000000E-06
      1488816.7000      0.33750000000E-04 -0.10560000000E-04  0.41500000000E-05 -0.12140000000E-05
      484656.56000      0.12372000000E-03 -0.38730000000E-04  0.15240000000E-04 -0.44560000000E-05
      174270.63000      0.40839000000E-03 -0.12786000000E-03  0.50310000000E-04 -0.14706000000E-04
      67529.090000      0.12431000000E-02 -0.38980000000E-03  0.15346000000E-03 -0.44871000000E-04
      27750.837000      0.35389000000E-02 -0.11123000000E-02  0.43780000000E-03 -0.12798900000E-03
      11964.216000      0.94822000000E-02 -0.30007000000E-02  0.11827000000E-02 -0.34570200000E-03
      5370.7148000      0.23890100000E-01 -0.76563000000E-02  0.30208000000E-02 -0.88340000000E-03
      2497.3194000      0.55875700000E-01 -0.18422100000E-01  0.72992000000E-02 -0.21363000000E-02
      1198.7679000      0.11791040000     -0.41018400000E-01  0.16352800000E-01 -0.47892000000E-02
      592.58026000      0.21279620000     -0.82302600000E-01  0.33296200000E-01 -0.97758000000E-02
      300.97708000      0.29893040000     -0.13988400000      0.58013900000E-01 -0.17087700000E-01
      156.46024000      0.27656510000     -0.17703370000      0.77023300000E-01 -0.22865600000E-01
      82.476086000      0.12929410000     -0.88776100000E-01  0.41106500000E-01 -0.12302800000E-01
      42.270887000      0.18587500000E-01  0.22515370000     -0.12257820000      0.37525400000E-01
      22.630220000      0.77300000000E-04  0.52071710000     -0.38533970000      0.12443420000    
      12.122374000      0.34270000000E-03  0.36450930000     -0.36750730000      0.12311950000    
      6.2491700000     -0.17530000000E-03  0.73616900000E-01  0.15743400000     -0.62433000000E-01
      3.2426780000      0.35700000000E-04  0.23540000000E-02  0.64408720000     -0.28948340000    
      1.6663620000     -0.40650000000E-04  0.16947000000E-02  0.44822090000     -0.37443990000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.78726400000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.40297200000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.18709600000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.84706000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.33935000000E-01   1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      36511.337000      0.32000000000E-04 -0.12700000000E-04  0.31000000000E-05
      8640.5510000      0.28540000000E-03 -0.11300000000E-03  0.27300000000E-04
      2805.6911000      0.16567000000E-02 -0.65820000000E-03  0.15930000000E-03
      1073.4961000      0.73955000000E-02 -0.29528000000E-02  0.71360000000E-03
      455.77475000      0.26754300000E-01 -0.10828900000E-01  0.26260000000E-02
      208.09432000      0.79098900000E-01 -0.32812400000E-01  0.79667000000E-02
      100.23111000      0.18379670000     -0.79507000000E-01  0.19444000000E-01
      50.073522000      0.31380410000     -0.14302740000      0.35132800000E-01
      25.700262000      0.34436500000     -0.16277870000      0.40402800000E-01
      13.346792000      0.18985910000     -0.42983000000E-02 -0.33969000000E-02
      6.7870510000      0.37919300000E-01  0.30918290000     -0.92099900000E-01
      3.3916540000      0.21781000000E-02  0.47760130000     -0.15350900000    
      1.6703270000      0.65900000000E-03  0.29285260000     -0.10587050000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.75259900000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.34681300000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.15185500000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.63856000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.24975000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1635.0663000      0.59100000000E-04
      494.67266000      0.58400000000E-03
      192.84388000      0.35256000000E-02
      85.782195000      0.15112700000E-01
      41.149966000      0.47844600000E-01
      20.678170000      0.11743450000    
      10.726386000      0.21590740000    
      5.6124540000      0.29292160000    
      2.9203760000      0.30008640000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.4981840000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.73599900000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.31600400000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.13310000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.54800000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.21000000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.42110000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.84420000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.99200000000E-01   1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.38500000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.86590000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.18300000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.72350000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.40200000000       1.0000000000    
   })
 ]
%
% BASIS SET: (26s,17p,13d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h]
% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g,1h)
 bromine: "aug-cc-pV5Z": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      165735150.00      0.19000000000E-06 -0.60000000000E-07  0.20000000000E-07 -0.70000000000E-08
      24774379.000      0.14900000000E-05 -0.47000000000E-06  0.19000000000E-06 -0.57000000000E-07
      5628202.0000      0.78800000000E-05 -0.24700000000E-05  0.98000000000E-06 -0.30100000000E-06
      1591899.7000      0.33390000000E-04 -0.10480000000E-04  0.41600000000E-05 -0.12760000000E-05
      518263.80000      0.12231000000E-03 -0.38400000000E-04  0.15260000000E-04 -0.46780000000E-05
      186490.92000      0.40321000000E-03 -0.12660000000E-03  0.50310000000E-04 -0.15416000000E-04
      72332.493000      0.12256400000E-02 -0.38545000000E-03  0.15325000000E-03 -0.46975000000E-04
      29761.135000      0.34823500000E-02 -0.10976100000E-02  0.43637000000E-03 -0.13372100000E-03
      12851.712000      0.93085600000E-02 -0.29537900000E-02  0.11758000000E-02 -0.36048500000E-03
      5780.9430000      0.23388300000E-01 -0.75146000000E-02  0.29946000000E-02 -0.91797600000E-03
      2695.0098000      0.54553000000E-01 -0.18023000000E-01  0.72119000000E-02 -0.22129000000E-02
      1297.6604000      0.11494790000     -0.40025500000E-01  0.16115100000E-01 -0.49473000000E-02
      643.63493000      0.20792250000     -0.80291900000E-01  0.32794300000E-01 -0.10095100000E-01
      327.95194000      0.29515960000     -0.13721660000      0.57430900000E-01 -0.17732400000E-01
      170.92262000      0.27987660000     -0.17694390000      0.77618700000E-01 -0.24165300000E-01
      90.250141000      0.13697520000     -0.97703300000E-01  0.45646400000E-01 -0.14318000000E-01
      46.292467000      0.21215400000E-01  0.20676330000     -0.11311710000      0.36281200000E-01
      24.848661000     -0.25400000000E-04  0.51484190000     -0.37955960000      0.12865520000    
      13.347137000      0.45700000000E-03  0.37992060000     -0.38514940000      0.13568880000    
      6.9482580000     -0.23480000000E-03  0.83012800000E-01  0.12368510000     -0.51676400000E-01
      3.6250750000      0.68580000000E-04  0.32157000000E-02  0.64061380000     -0.30307240000    
      1.8821530000     -0.61160000000E-04  0.17129000000E-02  0.47074360000     -0.40738380000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.91082200000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.46395700000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.21693300000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.98406000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.39106000000E-01   1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      39391.530000      0.31200000000E-04 -0.12500000000E-04  0.32000000000E-05
      9325.2225000      0.27800000000E-03 -0.11160000000E-03  0.28800000000E-04
      3028.9943000      0.16138000000E-02 -0.64990000000E-03  0.16840000000E-03
      1159.5145000      0.72049000000E-02 -0.29159000000E-02  0.75430000000E-03
      492.68131000      0.26087300000E-01 -0.10700900000E-01  0.27801000000E-02
      225.17451000      0.77297100000E-01 -0.32495100000E-01  0.84462000000E-02
      108.59326000      0.18047750000     -0.79112300000E-01  0.20737600000E-01
      54.336079000      0.31061260000     -0.14352520000      0.37754200000E-01
      27.936650000      0.34542970000     -0.16582480000      0.44206200000E-01
      14.539626000      0.19485150000     -0.10659100000E-01 -0.21775000000E-02
      7.4213070000      0.40386000000E-01  0.30506620000     -0.97953000000E-01
      3.7303890000      0.23091000000E-02  0.48135630000     -0.16926560000    
      1.8541270000      0.67150000000E-03  0.29427690000     -0.11174900000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.84533700000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.39215200000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.17276700000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.72908000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.29052000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1850.6354000      0.53800000000E-04
      557.07125000      0.54020000000E-03
      216.48687000      0.33012000000E-02
      96.138850000      0.14355100000E-01
      46.126380000      0.46116800000E-01
      23.201164000      0.11478730000    
      12.055926000      0.21453690000    
      6.3255450000      0.29531310000    
      3.3049220000      0.30409380000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.7042530000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.83994000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.35695300000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.15200000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.78100000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.25500000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.49550000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.96270000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.13880000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.43900000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.97680000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.21900000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.81930000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.49100000000       1.0000000000    
   })
 ]
%
% BASIS SET: (26s,17p,13d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h]
% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g,1h)
 krypton: "aug-cc-pV5Z": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      182822090.00      0.18000000000E-06 -0.57000000000E-06  0.20000000000E-07 -0.60000000000E-08
      27356156.000      0.14200000000E-05 -0.45000000000E-06  0.18000000000E-06 -0.57000000000E-07
      6221170.4000      0.74600000000E-05 -0.23500000000E-05  0.94000000000E-06 -0.30000000000E-06
      1760277.9000      0.31590000000E-04 -0.99400000000E-05  0.39900000000E-05 -0.12700000000E-05
      573193.82000      0.11575000000E-03 -0.36400000000E-04  0.14620000000E-04 -0.46580000000E-05
      206258.45000      0.38150000000E-03 -0.12010000000E-03  0.48190000000E-04 -0.15347000000E-04
      80026.669000      0.11590000000E-02 -0.36540000000E-03  0.14670000000E-03 -0.46736000000E-04
      32939.084000      0.32934000000E-02 -0.10407000000E-02  0.41770000000E-03 -0.13302200000E-03
      14222.633000      0.88161000000E-02 -0.28038000000E-02  0.11267000000E-02 -0.35906200000E-03
      6393.0707000      0.22218000000E-01 -0.71509000000E-02  0.28769000000E-02 -0.91650000000E-03
      2976.4538000      0.52088100000E-01 -0.17220400000E-01  0.69549000000E-02 -0.22184000000E-02
      1430.5254000      0.11063560000     -0.38480000000E-01  0.15636500000E-01 -0.49883000000E-02
      707.92621000      0.20253260000     -0.77862800000E-01  0.32080100000E-01 -0.10266100000E-01
      359.84847000      0.29263500000     -0.13474230000      0.56868900000E-01 -0.18244500000E-01
      187.14965000      0.28512240000     -0.17761480000      0.78484500000E-01 -0.25411000000E-01
      98.634523000      0.14550640000     -0.10684130000      0.50339800000E-01 -0.16393100000E-01
      50.547869000      0.23993900000E-01  0.18961320000     -0.10427420000      0.34697700000E-01
      27.167004000     -0.94900000000E-04  0.50918710000     -0.37437610000      0.13212830000    
      14.615098000      0.55780000000E-03  0.39398590000     -0.40111310000      0.14709250000    
      7.6513520000     -0.28700000000E-03  0.91903200000E-01  0.96838800000E-01 -0.41821600000E-01
      3.9972630000      0.96600000000E-04  0.39195000000E-02  0.64287760000     -0.31952400000    
      2.0858530000     -0.78400000000E-04  0.17496000000E-02  0.48606000000     -0.43632860000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.0147970000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.51978800000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.24510300000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.11189600000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.44277000000E-01   1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      42993.056000      0.29700000000E-04 -0.12100000000E-04  0.33000000000E-05
      10173.723000      0.26510000000E-03 -0.10780000000E-03  0.29300000000E-04
      3303.1057000      0.15416000000E-02 -0.62900000000E-03  0.17130000000E-03
      1263.5400000      0.69065000000E-02 -0.28323000000E-02  0.76950000000E-03
      536.36546000      0.25139700000E-01 -0.10446200000E-01  0.28514000000E-02
      244.87617000      0.75012400000E-01 -0.31940000000E-01  0.87204000000E-02
      117.99117000      0.17674330000     -0.78459900000E-01  0.21618100000E-01
      59.021248000      0.30751350000     -0.14397190000      0.39802400000E-01
      30.356067000      0.34706440000     -0.16917030000      0.47477500000E-01
      15.819977000      0.20028020000     -0.17596600000E-01 -0.47730000000E-03
      8.1045800000      0.43050800000E-01  0.30026490000     -0.10218910000    
      4.0979640000      0.24772000000E-02  0.48476610000     -0.18236110000    
      2.0560610000      0.67890000000E-03  0.29672480000     -0.11733630000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.95214500000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.44477400000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.19749600000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.83823000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.33129000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2067.4360000      0.49600000000E-04
      625.69371000      0.49440000000E-03
      243.94679000      0.30265000000E-02
      108.42373000      0.13346100000E-01
      52.005216000      0.43786900000E-01
      26.115405000      0.11143880000    
      13.546748000      0.21303410000    
      7.1058100000      0.29792410000    
      3.7215540000      0.30796600000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.9291200000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.95582600000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.40519700000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.17410000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.10140000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.31500000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.58700000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.0940000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.17840000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.50100000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.1040000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.25500000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.93030000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.58000000000       1.0000000000    
   })
 ]
)
mpqc-2.3.1/lib/basis/aug-cc-pv6z.kv0000644001335200001440000017032610043114674016316 0ustar  cljanssusers%BASIS "aug-cc-pV6Z" CARTESIAN
basis:(
%Elements                             References
%--------                             ----------
%H:         K.A. Peterson, D.E. Woon and T. H. Dunning, Jr., (to be published).
%B - Ne:    A. K. Wilson, T. v. Mourik and T. H. Dunning, Jr., J. Mol. Struct.
%           (THEOCHEM) 388, 339 (1997).
%Elements                             References
%--------                             ---------
%H    :  K.A. Peterson, D.E. Woon (unpublished)
%B - O:  A.K. Wilson, T. van Mourik and T.H. Dunning, Jr. J. Mol. Struct.
%        (THEOCHEM) 388, 339 (1997).
%Cl:
%
%
% BASIS SET: (10s,5p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g,1h)
 hydrogen: "aug-cc-pV6Z": [
  (type: [am = s]
   {exp coef:0} = {
      1776.7755600      0.44000000000E-04
      254.01771200      0.37200000000E-03
      54.698039000      0.20940000000E-02
      15.018344000      0.88630000000E-02
      4.9150780000      0.30540000000E-01
   })
  (type: [am = s]
   {exp coef:0} = {
      1.7949240000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.71071600000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.30480200000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.13804600000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.62157000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.18900000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      8.6490000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      3.4300000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.3600000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.53900000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.21400000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.67000000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      4.4530000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.9580000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.86100000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.37800000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.12600000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      4.1000000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.7800000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.77300000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.24500000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      3.1990000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.3260000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.40700000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      2.6530000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.68200000000       1.0000000000    
   })
 ]
%
% BASIS SET: (10s,5p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g,1h)
 helium: "aug-cc-pV6Z": [
  (type: [am = s]
   {exp coef:0} = {
      4785.0000000      0.60000000000E-06
      717.00000000      0.47000000000E-05
      163.20000000      0.24400000000E-04
      46.260000000      0.10120000000E-03
      15.100000000      0.34860000000E-03
   })
  (type: [am = s]
   {exp coef:0} = {
      5.4370000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.0880000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.82970000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.33660000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.13690000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.44730000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.38700000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.98400000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      2.4980000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      6.3420000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      16.104000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.12800000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.74700000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.9100000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      4.8860000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      12.498000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.24100000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.2920000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      3.4620000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      9.2760000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.40700000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      2.2360000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      6.5860000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.68600000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      4.1590000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      1.0160000000       1.0000000000    
   })
 ]
%
% BASIS SET: (16s,10p,5d,4f,3g,2h,1i) -> [7s,6p,5d,4f,3g,2h,1i]
% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g,1h,1i)
 boron: "aug-cc-pV6Z": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      210400.00000      0.58300000000E-05 -0.11800000000E-05
      31500.000000      0.45320000000E-04 -0.91500000000E-05
      7169.0000000      0.23838000000E-03 -0.48190000000E-04
      2030.0000000      0.10057000000E-02 -0.20306000000E-03
      662.50000000      0.36449600000E-02 -0.73917000000E-03
      239.20000000      0.11736280000E-01 -0.23860300000E-02
      93.260000000      0.33807020000E-01 -0.69865400000E-02
      38.640000000      0.85565930000E-01 -0.18115940000E-01
      16.780000000      0.18260322000     -0.41231290000E-01
      7.5410000000      0.30583760000     -0.77813530000E-01
      3.4820000000      0.34080347000     -0.12123181000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.6180000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.62700000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.29340000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.13100000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.58150000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.23000000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      192.50000000      0.13490000000E-03
      45.640000000      0.11474100000E-02
      14.750000000      0.58479300000E-02
      5.5030000000      0.21170910000E-01
      2.2220000000      0.62668720000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.95900000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.43140000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.19690000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.90330000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.40660000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.13650000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.8860000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.2670000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.55600000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.24400000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.10700000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.39200000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.6510000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.80020000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.38780000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.18800000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.73300000000E-01   1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.6469000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.78890000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.37790000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.16200000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      1.3120000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.58060000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.28800000000       1.0000000000    
   })
  (type: [(am = i puream = 1)]
   {exp coef:0} = {
     0.98470000000       1.0000000000    
   })
  (type: [(am = i puream = 1)]
   {exp coef:0} = {
     0.50000000000       1.0000000000    
   })
 ]
%
% BASIS SET: (16s,10p,5d,4f,3g,2h,1i) -> [7s,6p,5d,4f,3g,2h,1i]
% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g,1h,1i)
 carbon: "aug-cc-pV6Z": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      312100.00000      0.56700000000E-05 -0.12100000000E-05
      46740.000000      0.44100000000E-04 -0.93900000000E-05
      10640.000000      0.23190000000E-03 -0.49470000000E-04
      3013.0000000      0.97897000000E-03 -0.20857000000E-03
      982.80000000      0.35516300000E-02 -0.76015000000E-03
      354.80000000      0.11440610000E-01 -0.24546900000E-02
      138.40000000      0.32998550000E-01 -0.72015300000E-02
      57.350000000      0.84053470000E-01 -0.18807420000E-01
      24.920000000      0.18067613000     -0.43250010000E-01
      11.230000000      0.30491140000     -0.82597330000E-01
      5.2010000000      0.34141570000     -0.12857592000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.4260000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.96730000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.44560000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.19710000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.86350000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.35400000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      295.20000000      0.14249000000E-03
      69.980000000      0.12201000000E-02
      22.640000000      0.63369600000E-02
      8.4850000000      0.23518750000E-01
      3.4590000000      0.69904470000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
      1.5040000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.67830000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.30870000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.14000000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.61780000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.23760000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      4.5420000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.9790000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.86210000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.37560000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.16360000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.63600000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      2.6310000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.2550000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.59880000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.28570000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.11800000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      2.6520000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.2040000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.54700000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.25400000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      2.0300000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.85110000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.45100000000       1.0000000000    
   })
  (type: [(am = i puream = 1)]
   {exp coef:0} = {
      1.4910000000       1.0000000000    
   })
  (type: [(am = i puream = 1)]
   {exp coef:0} = {
     0.77600000000       1.0000000000    
   })
 ]
%
% BASIS SET: (16s,10p,5d,4f,3g,2h,1i) -> [7s,6p,5d,4f,3g,2h,1i]
% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g,1h,1i)
 nitrogen: "aug-cc-pV6Z": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      432300.00000      0.55900000000E-05 -0.12300000000E-05
      64700.000000      0.43510000000E-04 -0.95800000000E-05
      14720.000000      0.22893000000E-03 -0.50510000000E-04
      4170.0000000      0.96502000000E-03 -0.21264000000E-03
      1361.0000000      0.35021900000E-02 -0.77534000000E-03
      491.20000000      0.11292120000E-01 -0.25062400000E-02
      191.60000000      0.32612830000E-01 -0.73652900000E-02
      79.410000000      0.83297270000E-01 -0.19301670000E-01
      34.530000000      0.17998566000     -0.44717380000E-01
      15.580000000      0.30500351000     -0.86066470000E-01
      7.2320000000      0.34115932000     -0.13329627000    
   })
  (type: [am = s]
   {exp coef:0} = {
      3.3820000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.3690000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.62480000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.27470000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.11920000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.47140000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      415.90000000      0.14841000000E-03
      98.610000000      0.12763400000E-02
      31.920000000      0.67024200000E-02
      12.000000000      0.25261700000E-01
      4.9190000000      0.75189430000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
      2.1480000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.96960000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.43990000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.19780000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.86030000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.31500000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      6.7170000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.8960000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.2490000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.53800000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.23200000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.87400000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      3.8290000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.7950000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.84100000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.39400000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.15100000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      3.8560000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.7020000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.75100000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.32600000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      2.8750000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      1.1700000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.58700000000       1.0000000000    
   })
  (type: [(am = i puream = 1)]
   {exp coef:0} = {
      2.0990000000       1.0000000000    
   })
  (type: [(am = i puream = 1)]
   {exp coef:0} = {
      1.0410000000       1.0000000000    
   })
 ]
%
% BASIS SET: (16s,10p,5d,4f,3g,2h,1i) -> [7s,6p,5d,4f,3g,2h,1i]
% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g,1h,1i)
 oxygen: "aug-cc-pV6Z": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      570800.00000      0.55500000000E-05 -0.12600000000E-05
      85480.000000      0.43110000000E-04 -0.97700000000E-05
      19460.000000      0.22667000000E-03 -0.51480000000E-04
      5512.0000000      0.95637000000E-03 -0.21696000000E-03
      1798.0000000      0.34732000000E-02 -0.79162000000E-03
      648.90000000      0.11197780000E-01 -0.25590000000E-02
      253.10000000      0.32387660000E-01 -0.75331300000E-02
      104.90000000      0.82859770000E-01 -0.19788970000E-01
      45.650000000      0.17958381000     -0.46062880000E-01
      20.620000000      0.30522110000     -0.89195600000E-01
      9.5870000000      0.34089349000     -0.13754216000    
   })
  (type: [am = s]
   {exp coef:0} = {
      4.4930000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.8370000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.83490000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.36580000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.15700000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.59350000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      525.60000000      0.16664000000E-03
      124.60000000      0.14333600000E-02
      40.340000000      0.75476200000E-02
      15.180000000      0.28594560000E-01
      6.2450000000      0.84388580000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
      2.7320000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.2270000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.54920000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.24180000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.10250000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.33800000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      8.2530000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      3.5970000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.5680000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.68400000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.29800000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.11500000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      5.4300000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      2.4160000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.0750000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.47800000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.19500000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      5.2110000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      2.1900000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.92000000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.40600000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      3.8720000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      1.5050000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.74800000000       1.0000000000    
   })
  (type: [(am = i puream = 1)]
   {exp coef:0} = {
      2.7730000000       1.0000000000    
   })
  (type: [(am = i puream = 1)]
   {exp coef:0} = {
      1.3450000000       1.0000000000    
   })
 ]
%
% BASIS SET: (16s,10p,5d,4f,3g,2h,1i) -> [7s,6p,5d,4f,3g,2h,1i]
% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g,1h,1i)
 fluorine: "aug-cc-pV6Z": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      723500.00000      0.55600000000E-05 -0.12900000000E-05
      108400.00000      0.43180000000E-04 -0.99900000000E-05
      24680.000000      0.22700000000E-03 -0.52600000000E-04
      6990.0000000      0.95803000000E-03 -0.22172000000E-03
      2282.0000000      0.34701500000E-02 -0.80692000000E-03
      824.60000000      0.11185260000E-01 -0.26081700000E-02
      321.80000000      0.32328800000E-01 -0.76740200000E-02
      133.50000000      0.82795450000E-01 -0.20193530000E-01
      58.110000000      0.17988024000     -0.47187520000E-01
      26.280000000      0.30557831000     -0.91580090000E-01
      12.240000000      0.34026839000     -0.14048558000    
   })
  (type: [am = s]
   {exp coef:0} = {
      5.7470000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.3650000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.0710000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.46810000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.19940000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.73150000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      660.00000000      0.17721000000E-03
      156.40000000      0.15269100000E-02
      50.640000000      0.80720700000E-02
      19.080000000      0.30740210000E-01
      7.8720000000      0.90119140000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
      3.4490000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.5450000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.68640000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.29860000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.12450000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.47600000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      10.573000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      4.6130000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.0130000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.87800000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.38300000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.15100000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      7.5630000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      3.3300000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.4660000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.64500000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.27200000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      6.7350000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      2.7830000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.1500000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.52000000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      5.0880000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      1.9370000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.98500000000       1.0000000000    
   })
  (type: [(am = i puream = 1)]
   {exp coef:0} = {
      3.5810000000       1.0000000000    
   })
  (type: [(am = i puream = 1)]
   {exp coef:0} = {
      1.7390000000       1.0000000000    
   })
 ]
%
% BASIS SET: (16s,10p,5d,4f,3g,2h,1i) -> [7s,6p,5d,4f,3g,2h,1i]
% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g,1h,1i)
 neon: "aug-cc-pV6Z": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      902400.00000      0.55100000000E-05 -0.12900000000E-05
      135100.00000      0.42820000000E-04 -0.10050000000E-04
      30750.000000      0.22514000000E-03 -0.52930000000E-04
      8710.0000000      0.95016000000E-03 -0.22312000000E-03
      2842.0000000      0.34471900000E-02 -0.81338000000E-03
      1026.0000000      0.11125450000E-01 -0.26323000000E-02
      400.10000000      0.32205680000E-01 -0.77591000000E-02
      165.90000000      0.82598910000E-01 -0.20452770000E-01
      72.210000000      0.17990564000     -0.47975050000E-01
      32.660000000      0.30605208000     -0.93400860000E-01
      15.220000000      0.34012559000     -0.14277215000    
   })
  (type: [am = s]
   {exp coef:0} = {
      7.1490000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.9570000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.3350000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.58160000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.24630000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.86900000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      815.60000000      0.18376000000E-03
      193.30000000      0.15850900000E-02
      62.600000000      0.84146400000E-02
      23.610000000      0.32200330000E-01
      9.7620000000      0.93963900000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
      4.2810000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.9150000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.84760000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.36600000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.15100000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.56600000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      13.317000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      5.8030000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.5290000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.1020000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.48000000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.18700000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      10.356000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      4.5380000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.9890000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.87100000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.34920000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      8.3450000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      3.4170000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.3990000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.63450000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      6.5190000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      2.4470000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      1.2093000000       1.0000000000    
   })
  (type: [(am = i puream = 1)]
   {exp coef:0} = {
      4.4890000000       1.0000000000    
   })
  (type: [(am = i puream = 1)]
   {exp coef:0} = {
      2.1215000000       1.0000000000    
   })
 ]
% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g,1h,1i)
 aluminum: "aug-cc-pV6Z": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      3652000.0000      0.19000000000E-05 -0.50000000000E-06  0.10000000000E-06
      546800.00000      0.14500000000E-04 -0.38000000000E-05  0.90000000000E-06
      124500.00000      0.76200000000E-04 -0.19800000000E-04  0.46000000000E-05
      35440.000000      0.31580000000E-03 -0.82100000000E-04  0.19000000000E-04
      11840.000000      0.10974000000E-02 -0.28580000000E-03  0.65900000000E-04
      4434.0000000      0.33697000000E-02 -0.87850000000E-03  0.20310000000E-03
      1812.0000000      0.93222000000E-02 -0.24482000000E-02  0.56470000000E-03
      791.50000000      0.23799200000E-01 -0.63100000000E-02  0.14620000000E-02
      361.00000000      0.56819100000E-01 -0.15485400000E-01  0.35794000000E-02
      169.50000000      0.12246800000     -0.34958900000E-01  0.81516000000E-02
      81.680000000      0.22389700000     -0.70772900000E-01  0.16527600000E-01
      40.280000000      0.31344600000     -0.11942300000      0.28546700000E-01
      20.250000000      0.27497500000     -0.14884200000      0.36148400000E-01
      10.230000000      0.11056400000     -0.59046500000E-01  0.15380400000E-01
      4.8020000000      0.11921500000E-01  0.21669300000     -0.61214100000E-01
      2.3390000000      0.65280000000E-03  0.47655700000     -0.15126300000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.1630000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.58820000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.23110000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.10270000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.45210000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.17370000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      2884.0000000      0.63800000000E-04 -0.80000000000E-05
      683.20000000      0.56310000000E-03 -0.65100000000E-04
      222.00000000      0.31691000000E-02 -0.39990000000E-03
      84.820000000      0.13240100000E-01 -0.15369000000E-02
      35.810000000      0.43340300000E-01 -0.55644000000E-02
      16.220000000      0.11195000000     -0.13110600000E-01
      7.7020000000      0.21779600000     -0.29720000000E-01
      3.7410000000      0.31167500000     -0.34719500000E-01
      1.8310000000      0.31672200000     -0.55162100000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.88780000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.39890000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.17180000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.72980000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.30690000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.10210000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.2143000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.94490000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.40320000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.17210000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.73430000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.26660000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.87560000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.44720000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.22840000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.11670000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.46250000000E-01   1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.69520000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.37710000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.20460000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.85450000000E-01   1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.65600000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.33000000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.16550000000       1.0000000000    
   })
  (type: [(am = i puream = 1)]
   {exp coef:0} = {
     0.53020000000       1.0000000000    
   })
  (type: [(am = i puream = 1)]
   {exp coef:0} = {
     0.29900000000       1.0000000000    
   })
 ]
%
% BASIS SET: (21s,14p,5d,4f,3g,2h,1i) -> [8s,7p,5d,4f,3g,2h,1i]
% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g,1h,1i)
 silicon: "aug-cc-pV6Z": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      4465000.0000      0.17000000000E-05 -0.50000000000E-06  0.10000000000E-06
      668500.00000      0.13600000000E-04 -0.36000000000E-05  0.90000000000E-06
      152200.00000      0.71400000000E-04 -0.19000000000E-04  0.49000000000E-05
      43300.000000      0.29730000000E-03 -0.79100000000E-04  0.20300000000E-04
      14410.000000      0.10383000000E-02 -0.27690000000E-03  0.70900000000E-04
      5394.0000000      0.31747000000E-02 -0.84720000000E-03  0.21720000000E-03
      2212.0000000      0.87324000000E-02 -0.23478000000E-02  0.60130000000E-03
      968.10000000      0.22383000000E-01 -0.60705000000E-02  0.15591000000E-02
      441.20000000      0.53727300000E-01 -0.14971100000E-01  0.38443000000E-02
      207.10000000      0.11664900000     -0.33972900000E-01  0.87797000000E-02
      99.800000000      0.21597800000     -0.69458400000E-01  0.18038800000E-01
      49.240000000      0.30956600000     -0.11900100000      0.31522400000E-01
      24.740000000      0.28394500000     -0.15364500000      0.41690500000E-01
      12.470000000      0.12223200000     -0.70468400000E-01  0.20097300000E-01
      5.7950000000      0.14195200000E-01  0.21314900000     -0.66748400000E-01
      2.8300000000      0.31210000000E-03  0.49159600000     -0.18190600000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.4070000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.69950000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.30830000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.13850000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.61450000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.25390000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      3572.0000000      0.59900000000E-04 -0.12800000000E-04
      846.00000000      0.52960000000E-03 -0.11260000000E-03
      274.80000000      0.29958000000E-02 -0.64020000000E-03
      105.00000000      0.12633500000E-01 -0.27029000000E-02
      44.350000000      0.41904400000E-01 -0.90789000000E-02
      20.080000000      0.11025900000     -0.24234800000E-01
      9.5300000000      0.21883100000     -0.49346000000E-01
      4.6340000000      0.31782800000     -0.72585900000E-01
      2.2800000000      0.31942500000     -0.80425800000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
      1.1160000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.49910000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.22540000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.10010000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.43320000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.16940000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      3.2386000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.3767000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.58530000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.24880000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.10580000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.41390000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.3510000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.66000000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.32250000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.15750000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.68840000000E-01   1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.85280000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.46310000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.25150000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.11640000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.85570000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.42310000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.23510000000       1.0000000000    
   })
  (type: [(am = i puream = 1)]
   {exp coef:0} = {
     0.69460000000       1.0000000000    
   })
  (type: [(am = i puream = 1)]
   {exp coef:0} = {
     0.42710000000       1.0000000000    
   })
 ]
%
% BASIS SET: (21s,14p,5d,4f,3g,2h,1i) -> [8s,7p,5d,4f,3g,2h,1i]
% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g,1h,1i)
 phosphorus: "aug-cc-pV6Z": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      5384000.0000      0.16000000000E-05 -0.40000000000E-06  0.10000000000E-06
      806200.00000      0.12800000000E-04 -0.35000000000E-05  0.10000000000E-05
      183600.00000      0.67200000000E-04 -0.18300000000E-04  0.50000000000E-05
      52250.000000      0.27970000000E-03 -0.75900000000E-04  0.20900000000E-04
      17390.000000      0.97670000000E-03 -0.26570000000E-03  0.73000000000E-04
      6523.0000000      0.29684000000E-02 -0.80800000000E-03  0.22210000000E-03
      2687.0000000      0.81240000000E-02 -0.22273000000E-02  0.61220000000E-03
      1178.0000000      0.20920000000E-01 -0.57833000000E-02  0.15918000000E-02
      536.20000000      0.50559000000E-01 -0.14343800000E-01  0.39534000000E-02
      251.50000000      0.11047900000     -0.32706100000E-01  0.90572000000E-02
      121.30000000      0.20695700000     -0.67371600000E-01  0.18790900000E-01
      59.880000000      0.30473700000     -0.11764700000      0.33383100000E-01
      30.050000000      0.29295200000     -0.15728000000      0.45948400000E-01
      15.120000000      0.13556100000     -0.83854400000E-01  0.25524000000E-01
      7.0100000000      0.17320800000E-01  0.19971800000     -0.66949600000E-01
      3.4410000000     -0.35200000000E-04  0.49860500000     -0.20364500000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.7120000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.83370000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.39120000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.17770000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.79390000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.32280000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      4552.0000000      0.52000000000E-04 -0.12400000000E-04
      1078.0000000      0.46040000000E-03 -0.10940000000E-03
      350.10000000      0.26208000000E-02 -0.62560000000E-03
      133.80000000      0.11187300000E-01 -0.26734000000E-02
      56.520000000      0.37822900000E-01 -0.91552000000E-02
      25.580000000      0.10211600000     -0.25099300000E-01
      12.140000000      0.21031400000     -0.53181000000E-01
      5.9020000000      0.31738300000     -0.81588800000E-01
      2.9100000000      0.32716500000     -0.91972500000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
      1.4350000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.65700000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.30050000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.13400000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.57830000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.21970000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      4.3008000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.8346000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.78260000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.33390000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.14240000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.54920000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.8160000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.88060000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.42700000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.20700000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.87100000000E-01   1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.0616000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.57910000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.31590000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.14700000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      1.0850000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.52770000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.28740000000       1.0000000000    
   })
  (type: [(am = i puream = 1)]
   {exp coef:0} = {
     0.88900000000       1.0000000000    
   })
  (type: [(am = i puream = 1)]
   {exp coef:0} = {
     0.51510000000       1.0000000000    
   })
 ]
%
% BASIS SET: (21s,14p,5d,4f,3g,2h,1i) -> [8s,7p,5d,4f,3g,2h,1i]
% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g,1h,1i)
 sulfur: "aug-cc-pV6Z": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      6297000.0000      0.16000000000E-05 -0.40000000000E-06  0.10000000000E-06
      943100.00000      0.12400000000E-04 -0.34000000000E-05  0.10000000000E-05
      214900.00000      0.64900000000E-04 -0.17900000000E-04  0.52000000000E-05
      61250.000000      0.26930000000E-03 -0.74400000000E-04  0.21600000000E-04
      20450.000000      0.93470000000E-03 -0.25870000000E-03  0.75100000000E-04
      7719.0000000      0.28083000000E-02 -0.77770000000E-03  0.22580000000E-03
      3198.0000000      0.76740000000E-02 -0.21396000000E-02  0.62170000000E-03
      1402.0000000      0.19889800000E-01 -0.55906000000E-02  0.16251000000E-02
      637.20000000      0.48258900000E-01 -0.13907600000E-01  0.40535000000E-02
      298.90000000      0.10575700000     -0.31768900000E-01  0.92902000000E-02
      144.30000000      0.20022300000     -0.65930200000E-01  0.19456100000E-01
      71.210000000      0.30072800000     -0.11683200000      0.35004000000E-01
      35.730000000      0.29868800000     -0.15978700000      0.49489700000E-01
      17.970000000      0.14634700000     -0.94532200000E-01  0.30344300000E-01
      8.3410000000      0.20115900000E-01  0.18782800000     -0.66366100000E-01
      4.1120000000     -0.24880000000E-03  0.50468300000     -0.22315400000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.0450000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.97700000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.47660000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.21850000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.97590000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.38930000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      5266.0000000      0.52300000000E-04 -0.13300000000E-04
      1247.0000000      0.46350000000E-03 -0.11790000000E-03
      405.00000000      0.26410000000E-02 -0.67590000000E-03
      154.80000000      0.11316900000E-01 -0.28973000000E-02
      65.380000000      0.38470400000E-01 -0.99980000000E-02
      29.590000000      0.10433900000     -0.27541600000E-01
      14.040000000      0.21568400000     -0.58794300000E-01
      6.8240000000      0.32526000000     -0.90376100000E-01
      3.3690000000      0.32617800000     -0.99989100000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
      1.6660000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.76810000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.35040000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.15560000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.66810000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.26480000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      5.0755000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.1833000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.93920000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.40400000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.17380000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.69860000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.3222000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.73190000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.40510000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.22430000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.11000000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.3473000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.70090000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.36470000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.17990000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      1.2861000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.61150000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.34650000000       1.0000000000    
   })
  (type: [(am = i puream = 1)]
   {exp coef:0} = {
      1.0409000000       1.0000000000    
   })
  (type: [(am = i puream = 1)]
   {exp coef:0} = {
     0.62220000000       1.0000000000    
   })
 ]
%
% BASIS SET: (21s,14p,5d,4f,3g,2h,1i) -> [8s,7p,5d,4f,3g,2h,1i]
% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g,1h,1i)
 chlorine: "aug-cc-pV6Z": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      7733000.0000      0.14347400000E-05 -0.40222700000E-06  0.12169600000E-06
      1158000.0000      0.11148600000E-04 -0.31244800000E-05  0.94514100000E-06
      263700.00000      0.58586500000E-04 -0.16429000000E-04  0.49711900000E-05
      75010.000000      0.24451800000E-03 -0.68542100000E-04  0.20732300000E-04
      24890.000000      0.85828700000E-03 -0.24100100000E-03  0.72940200000E-04
      9318.0000000      0.26101900000E-02 -0.73353800000E-03  0.22189900000E-03
      3840.0000000      0.71378400000E-02 -0.20183000000E-02  0.61135500000E-03
      1684.0000000      0.18456400000E-01 -0.52610700000E-02  0.15933700000E-02
      766.30000000      0.44894400000E-01 -0.13098600000E-01  0.39800100000E-02
      359.50000000      0.99382200000E-01 -0.30179400000E-01  0.91937500000E-02
      173.40000000      0.19078200000     -0.63188800000E-01  0.19439900000E-01
      85.610000000      0.29356500000     -0.11385900000      0.35518700000E-01
      42.930000000      0.30647700000     -0.16125100000      0.52067400000E-01
      21.550000000      0.16220900000     -0.10923400000      0.36564400000E-01
      10.050000000      0.24938300000E-01  0.16299900000     -0.59750000000E-01
      4.9780000000     -0.51314200000E-03  0.50141300000     -0.23164100000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.4780000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.1800000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.58280000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.26680000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.11830000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.46250000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      6091.0000000      0.51619400000E-04 -0.13925900000E-04
      1442.0000000      0.45846800000E-03 -0.12332400000E-03
      468.30000000      0.26150900000E-02 -0.70755100000E-03
      179.00000000      0.11255400000E-01 -0.30493900000E-02
      75.610000000      0.38457700000E-01 -0.10575200000E-01
      34.220000000      0.10508100000     -0.29409400000E-01
      16.230000000      0.21860300000     -0.63229600000E-01
      7.8900000000      0.33087400000     -0.98187000000E-01
      3.8980000000      0.32587900000     -0.10587000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.9330000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.90570000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.41400000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.18360000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.78590000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.31630000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      6.2428000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.6906000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.1596000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.49980000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.21540000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.88850000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      2.5327000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.2406000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.60770000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.29770000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.14650000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.5388000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.80500000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.42120000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.21770000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      1.5613000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.73970000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.43650000000       1.0000000000    
   })
  (type: [(am = i puream = 1)]
   {exp coef:0} = {
      1.2572000000       1.0000000000    
   })
  (type: [(am = i puream = 1)]
   {exp coef:0} = {
     0.80740000000       1.0000000000    
   })
 ]
%
% BASIS SET: (21s,14p,5d,4f,3g,2h,1i) -> [8s,7p,5d,4f,3g,2h,1i]
% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g,1h,1i)
 argon: "aug-cc-pV6Z": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      9149000.0000      0.13000000000E-05 -0.40000000000E-06  0.10000000000E-06
      1370000.0000      0.10400000000E-04 -0.30000000000E-05  0.90000000000E-06
      311900.00000      0.54900000000E-04 -0.15600000000E-04  0.49000000000E-05
      88650.000000      0.22960000000E-03 -0.65200000000E-04  0.20400000000E-04
      29330.000000      0.81030000000E-03 -0.23040000000E-03  0.72000000000E-04
      10930.000000      0.24853000000E-02 -0.70750000000E-03  0.22100000000E-03
      4480.0000000      0.68369000000E-02 -0.19573000000E-02  0.61250000000E-03
      1962.0000000      0.17619900000E-01 -0.50856000000E-02  0.15908000000E-02
      894.10000000      0.42875200000E-01 -0.12652800000E-01  0.39722000000E-02
      419.60000000      0.95485300000E-01 -0.29306500000E-01  0.92204000000E-02
      202.30000000      0.18506400000     -0.61771200000E-01  0.19636700000E-01
      99.840000000      0.28904200000     -0.11254100000      0.36257000000E-01
      50.070000000      0.31016600000     -0.16229300000      0.54172500000E-01
      25.140000000      0.17218300000     -0.11841200000      0.40999600000E-01
      11.810000000      0.28522700000E-01  0.14614800000     -0.55174400000E-01
      5.8820000000     -0.57570000000E-03  0.49775200000     -0.23875400000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.9390000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.4050000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.69630000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.31880000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.14100000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.53570000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      7050.0000000      0.50200000000E-04 -0.14000000000E-04
      1669.0000000      0.44540000000E-03 -0.12430000000E-03
      542.10000000      0.25480000000E-02 -0.71470000000E-03
      207.10000000      0.11015500000E-01 -0.30968000000E-02
      87.520000000      0.37849000000E-01 -0.10796100000E-01
      39.610000000      0.10435500000     -0.30353600000E-01
      18.780000000      0.21933500000     -0.65978500000E-01
      9.1300000000      0.33461500000     -0.10387700000    
      4.5160000000      0.32677100000     -0.10995600000    
   })
  (type: [am = p]
   {exp coef:0} = {
      2.2450000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.0650000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.48850000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.21660000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.92550000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.36780000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      7.6327000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      3.2876000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.4160000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.60990000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.26270000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.10780000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      3.0582000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.5292000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.76470000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.38240000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.18300000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.8450000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.96570000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.50550000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.25550000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      1.8743000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.88710000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.52650000000       1.0000000000    
   })
  (type: [(am = i puream = 1)]
   {exp coef:0} = {
      1.5066000000       1.0000000000    
   })
  (type: [(am = i puream = 1)]
   {exp coef:0} = {
     0.99260000000       1.0000000000    
   })
 ]
)
mpqc-2.3.1/lib/basis/aug-cc-pvdz.kv0000644001335200001440000012200610043114674016364 0ustar  cljanssusers%BASIS "aug-cc-pVDZ" CARTESIAN
basis:(
%Elements                             References
%--------                             ----------
% H     : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
% He    : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
%Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
%Na - Mg: D.E. Woon and T.H. Dunning, Jr.  (to be published)
%Al - Ar: D.E. Woon and T.H. Dunning, Jr.  J. Chem. Phys. 98, 1358 (1993).
%Ca     : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
%Elements                             References
%--------                             ---------
% H    :  T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
% He   :  D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
% B - F:  R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96,
%         6769 (1992).
%Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
%
%
% BASIS SET: (4s,1p) -> [2s,1p]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p)
 hydrogen: "aug-cc-pVDZ": [
  (type: [am = s]
   {exp coef:0} = {
      13.010000000      0.19685000000E-01
      1.9620000000      0.13797700000    
     0.44460000000      0.47814800000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.12200000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.29740000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.72700000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.14100000000       1.0000000000    
   })
 ]
%
% BASIS SET: (4s,1p) -> [2s,1p]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p)
 helium: "aug-cc-pVDZ": [
  (type: [am = s]
   {exp coef:0} = {
      38.360000000      0.23809000000E-01
      5.7700000000      0.15489100000    
      1.2400000000      0.46998700000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.29760000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.72550000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.2750000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.24730000000       1.0000000000    
   })
 ]
%
% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
 boron: "aug-cc-pVDZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      4570.0000000      0.69600000000E-03 -0.13900000000E-03
      685.90000000      0.53530000000E-02 -0.10970000000E-02
      156.50000000      0.27134000000E-01 -0.54440000000E-02
      44.470000000      0.10138000000     -0.21916000000E-01
      14.480000000      0.27205500000     -0.59751000000E-01
      5.1310000000      0.44840300000     -0.13873200000    
      1.8980000000      0.29012300000     -0.13148200000    
     0.33290000000      0.14322000000E-01  0.53952600000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.10430000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.31050000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      6.0010000000      0.35481000000E-01
      1.2410000000      0.19807200000    
     0.33640000000      0.50523000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.95380000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.23780000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.34300000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.90400000000E-01   1.0000000000    
   })
 ]
%
% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
 carbon: "aug-cc-pVDZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      6665.0000000      0.69200000000E-03 -0.14600000000E-03
      1000.0000000      0.53290000000E-02 -0.11540000000E-02
      228.00000000      0.27077000000E-01 -0.57250000000E-02
      64.710000000      0.10171800000     -0.23312000000E-01
      21.060000000      0.27474000000     -0.63955000000E-01
      7.4950000000      0.44856400000     -0.14998100000    
      2.7970000000      0.28507400000     -0.12726200000    
     0.52150000000      0.15204000000E-01  0.54452900000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.15960000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.46900000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      9.4390000000      0.38109000000E-01
      2.0020000000      0.20948000000    
     0.54560000000      0.50855700000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.15170000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.40410000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.55000000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.15100000000       1.0000000000    
   })
 ]
%
% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
 nitrogen: "aug-cc-pVDZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      9046.0000000      0.70000000000E-03 -0.15300000000E-03
      1357.0000000      0.53890000000E-02 -0.12080000000E-02
      309.30000000      0.27406000000E-01 -0.59920000000E-02
      87.730000000      0.10320700000     -0.24544000000E-01
      28.560000000      0.27872300000     -0.67459000000E-01
      10.210000000      0.44854000000     -0.15807800000    
      3.8380000000      0.27823800000     -0.12183100000    
     0.74660000000      0.15440000000E-01  0.54900300000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.22480000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.61240000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      13.550000000      0.39919000000E-01
      2.9170000000      0.21716900000    
     0.79730000000      0.51031900000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.21850000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.56110000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.81700000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.23000000000       1.0000000000    
   })
 ]
%
% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
 oxygen: "aug-cc-pVDZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      11720.000000      0.71000000000E-03 -0.16000000000E-03
      1759.0000000      0.54700000000E-02 -0.12630000000E-02
      400.80000000      0.27837000000E-01 -0.62670000000E-02
      113.70000000      0.10480000000     -0.25716000000E-01
      37.030000000      0.28306200000     -0.70924000000E-01
      13.270000000      0.44871900000     -0.16541100000    
      5.0250000000      0.27095200000     -0.11695500000    
      1.0130000000      0.15458000000E-01  0.55736800000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.30230000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.78960000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      17.700000000      0.43018000000E-01
      3.8540000000      0.22891300000    
      1.0460000000      0.50872800000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.27530000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.68560000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.1850000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.33200000000       1.0000000000    
   })
 ]
%
% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
 fluorine: "aug-cc-pVDZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      14710.000000      0.72100000000E-03 -0.16500000000E-03
      2207.0000000      0.55530000000E-02 -0.13080000000E-02
      502.80000000      0.28267000000E-01 -0.64950000000E-02
      142.60000000      0.10644400000     -0.26691000000E-01
      46.470000000      0.28681400000     -0.73690000000E-01
      16.700000000      0.44864100000     -0.17077600000    
      6.3560000000      0.26476100000     -0.11232700000    
      1.3160000000      0.15333000000E-01  0.56281400000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.38970000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.98630000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      22.670000000      0.44878000000E-01
      4.9770000000      0.23571800000    
      1.3470000000      0.50852100000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.34710000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.85020000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.6400000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.46400000000       1.0000000000    
   })
 ]
%
% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
 neon: "aug-cc-pVDZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      17880.000000      0.73800000000E-03 -0.17200000000E-03
      2683.0000000      0.56770000000E-02 -0.13570000000E-02
      611.50000000      0.28883000000E-01 -0.67370000000E-02
      173.50000000      0.10854000000     -0.27663000000E-01
      56.640000000      0.29090700000     -0.76208000000E-01
      20.420000000      0.44832400000     -0.17522700000    
      7.8100000000      0.25802600000     -0.10703800000    
      1.6530000000      0.15063000000E-01  0.56705000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.48690000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.12300000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      28.390000000      0.46087000000E-01
      6.2700000000      0.24018100000    
      1.6950000000      0.50874400000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.43170000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.10640000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.2020000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.63100000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
 aluminum: "aug-cc-pVDZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      64150.000000      0.29025000000E-03 -0.75804800000E-04  0.17507800000E-04
      9617.0000000      0.22506400000E-02 -0.58179100000E-03  0.13420800000E-03
      2189.0000000      0.11645900000E-01 -0.30811300000E-02  0.71244200000E-03
      620.50000000      0.46737700000E-01 -0.12311200000E-01  0.28433000000E-02
      202.70000000      0.14629900000     -0.41978100000E-01  0.97684200000E-02
      73.150000000      0.33028300000     -0.10337100000      0.24185000000E-01
      28.550000000      0.41586100000     -0.19630800000      0.47499300000E-01
      11.770000000      0.18925300000     -0.83000200000E-01  0.20362100000E-01
      3.3000000000      0.11588900000E-01  0.54104000000     -0.15878800000    
      1.1730000000     -0.12838500000E-02  0.57879600000     -0.31169400000    
     0.17520000000      0.42588300000E-03  0.28814700000E-01  0.62014700000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.64730000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.23100000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      258.80000000      0.40684700000E-02 -0.74805300000E-03
      60.890000000      0.30681500000E-01 -0.54579600000E-02
      19.140000000      0.12914900000     -0.24537100000E-01
      6.8810000000      0.32083100000     -0.58213800000E-01
      2.5740000000      0.45381500000     -0.98375600000E-01
     0.95720000000      0.27506600000     -0.26006400000E-01
     0.20990000000      0.19080700000E-01  0.46402000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.59860000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.15300000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.18900000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.53500000000E-01   1.0000000000    
   })
 ]
%
% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
 silicon: "aug-cc-pVDZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      78860.000000      0.27044300000E-03 -0.72317700000E-04  0.18511300000E-04
      11820.000000      0.20971700000E-02 -0.55511600000E-03  0.14223600000E-03
      2692.0000000      0.10850600000E-01 -0.29380500000E-02  0.75218500000E-03
      763.40000000      0.43675400000E-01 -0.11768700000E-01  0.30227900000E-02
      249.60000000      0.13765300000     -0.40290700000E-01  0.10367700000E-01
      90.280000000      0.31664400000     -0.10060900000      0.26256300000E-01
      35.290000000      0.41858100000     -0.19652800000      0.52398900000E-01
      14.510000000      0.21021200000     -0.10238200000      0.29095900000E-01
      4.0530000000      0.14495200000E-01  0.52719000000     -0.17800300000    
      1.4820000000     -0.20359000000E-02  0.59325100000     -0.34687400000    
     0.25170000000      0.62418600000E-03  0.33265200000E-01  0.62302000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.92430000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.33200000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      315.90000000      0.39265600000E-02 -0.85830200000E-03
      74.420000000      0.29881100000E-01 -0.63032800000E-02
      23.480000000      0.12721200000     -0.28825500000E-01
      8.4880000000      0.32094300000     -0.69456000000E-01
      3.2170000000      0.45542900000     -0.11949300000    
      1.2290000000      0.26856300000     -0.19958100000E-01
     0.29640000000      0.18833600000E-01  0.51026800000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.87680000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.25000000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.27500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.82300000000E-01   1.0000000000    
   })
 ]
%
% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
 phosphorus: "aug-cc-pVDZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      94840.000000      0.25550900000E-03 -0.69693900000E-04  0.19119900000E-04
      14220.000000      0.19819300000E-02 -0.53526600000E-03  0.14722300000E-03
      3236.0000000      0.10276000000E-01 -0.28370900000E-02  0.77791200000E-03
      917.10000000      0.41482300000E-01 -0.11398300000E-01  0.31454600000E-02
      299.50000000      0.13198400000     -0.39292900000E-01  0.10820000000E-01
      108.10000000      0.30866200000     -0.99636400000E-01  0.27995700000E-01
      42.180000000      0.42064700000     -0.19798300000      0.56397800000E-01
      17.280000000      0.22287800000     -0.11486000000      0.35819000000E-01
      4.8580000000      0.16403500000E-01  0.51859500000     -0.19338700000    
      1.8180000000     -0.25425500000E-02  0.60184700000     -0.37209700000    
     0.33720000000      0.74805000000E-03  0.36861200000E-01  0.62424600000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.12320000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.41700000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      370.50000000      0.39500500000E-02 -0.95983200000E-03
      87.330000000      0.30249200000E-01 -0.71117700000E-02
      27.590000000      0.12955400000     -0.32712200000E-01
      10.000000000      0.32759400000     -0.79578400000E-01
      3.8250000000      0.45699200000     -0.13501600000    
      1.4940000000      0.25308600000     -0.91058500000E-02
     0.39210000000      0.16879800000E-01  0.53780200000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.11860000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.34300000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.37300000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.11300000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
 sulfur: "aug-cc-pVDZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      110800.00000      0.24763500000E-03 -0.68703900000E-04  0.19907700000E-04
      16610.000000      0.19202600000E-02 -0.52768100000E-03  0.15348300000E-03
      3781.0000000      0.99619200000E-02 -0.27967100000E-02  0.80950300000E-03
      1071.0000000      0.40297500000E-01 -0.11265100000E-01  0.32897400000E-02
      349.80000000      0.12860400000     -0.38883400000E-01  0.11296700000E-01
      126.30000000      0.30348000000     -0.99502500000E-01  0.29638500000E-01
      49.260000000      0.42143200000     -0.19974000000      0.59985100000E-01
      20.160000000      0.23078100000     -0.12336000000      0.41324800000E-01
      5.7200000000      0.17897100000E-01  0.51319400000     -0.20747400000    
      2.1820000000     -0.29751600000E-02  0.60712000000     -0.39288900000    
     0.43270000000      0.84952200000E-03  0.39675300000E-01  0.63284000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.15700000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.50700000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      399.70000000      0.44754100000E-02 -0.11625100000E-02
      94.190000000      0.34170800000E-01 -0.86566400000E-02
      29.750000000      0.14425000000     -0.39088600000E-01
      10.770000000      0.35392800000     -0.93462500000E-01
      4.1190000000      0.45908500000     -0.14799400000    
      1.6250000000      0.20638300000      0.30190400000E-01
     0.47260000000      0.10214100000E-01  0.56157300000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.14070000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.39900000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.47900000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.15200000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
 chlorine: "aug-cc-pVDZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      127900.00000      0.24115300000E-03 -0.67892200000E-04  0.20498600000E-04
      19170.000000      0.18709500000E-02 -0.52183600000E-03  0.15829800000E-03
      4363.0000000      0.97082700000E-02 -0.27651300000E-02  0.83363900000E-03
      1236.0000000      0.39315300000E-01 -0.11153700000E-01  0.33988000000E-02
      403.60000000      0.12593200000     -0.38591900000E-01  0.11673800000E-01
      145.70000000      0.29934100000     -0.99484800000E-01  0.30962200000E-01
      56.810000000      0.42188600000     -0.20139200000      0.62953300000E-01
      23.230000000      0.23720100000     -0.13031300000      0.46025700000E-01
      6.6440000000      0.19153100000E-01  0.50944300000     -0.21931200000    
      2.5750000000     -0.33479200000E-02  0.61072500000     -0.40877300000    
     0.53710000000      0.92988300000E-03  0.42154900000E-01  0.63846500000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.19380000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.60800000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      417.60000000      0.52598200000E-02 -0.14357000000E-02
      98.330000000      0.39833200000E-01 -0.10779600000E-01
      31.040000000      0.16465500000     -0.47007500000E-01
      11.190000000      0.38732200000     -0.11103000000    
      4.2490000000      0.45707200000     -0.15327500000    
      1.6240000000      0.15163600000      0.89460900000E-01
     0.53220000000      0.18161500000E-02  0.57944400000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.16200000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.46600000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.60000000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.19600000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
 argon: "aug-cc-pVDZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      145700.00000      0.23670000000E-03 -0.67491000000E-04  0.21045700000E-04
      21840.000000      0.18352300000E-02 -0.51852200000E-03  0.16256500000E-03
      4972.0000000      0.95286000000E-02 -0.27482500000E-02  0.85546300000E-03
      1408.0000000      0.38628300000E-01 -0.11100700000E-01  0.34974500000E-02
      459.70000000      0.12408100000     -0.38482000000E-01  0.12015600000E-01
      165.90000000      0.29647100000     -0.99759900000E-01  0.32136800000E-01
      64.690000000      0.42206800000     -0.20308800000      0.65527900000E-01
      26.440000000      0.24171100000     -0.13560800000      0.49937000000E-01
      7.6280000000      0.20050900000E-01  0.50719500000     -0.22976900000    
      2.9960000000     -0.36100000000E-02  0.61289800000     -0.42100600000    
     0.65040000000      0.97560700000E-03  0.44296800000E-01  0.64233100000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.23370000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.70900000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      453.70000000      0.57055500000E-02 -0.16065500000E-02
      106.80000000      0.43046000000E-01 -0.12171400000E-01
      33.730000000      0.17659100000     -0.52078900000E-01
      12.130000000      0.40686300000     -0.12373700000    
      4.5940000000      0.45254900000     -0.15161900000    
      1.6780000000      0.12280100000      0.14242500000    
     0.59090000000     -0.44599600000E-02  0.58450100000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.18520000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.53300000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.73800000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.24000000000       1.0000000000    
   })
 ]
%
% BASIS SET: (14s,11p,6d) -> [5s,4p,2d]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
 gallium: "aug-cc-pVDZ": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      485130.00000      0.20680000000E-03 -0.64300000000E-04  0.24500000000E-04 -0.57000000000E-05
      72719.000000      0.16047000000E-02 -0.49540000000E-03  0.18950000000E-03 -0.44000000000E-04
      16552.000000      0.83402000000E-02 -0.26208000000E-02  0.99640000000E-03 -0.23050000000E-03
      4687.8000000      0.34024800000E-01 -0.10683900000E-01  0.41082000000E-02 -0.95440000000E-03
      1529.1000000      0.11116990000     -0.37412300000E-01  0.14293800000E-01 -0.33055000000E-02
      551.81000000      0.27539300000     -0.10096360000      0.39803400000E-01 -0.92888000000E-02
      215.18000000      0.42126280000     -0.21451410000      0.85594000000E-01 -0.19864400000E-01
      88.174000000      0.27389060000     -0.17522970000      0.79630500000E-01 -0.19088800000E-01
      27.154000000      0.28372000000E-01  0.48315990000     -0.29391070000      0.73235600000E-01
      11.503000000     -0.62931000000E-02  0.63236770000     -0.52639140000      0.13415260000    
      3.3018000000      0.20606000000E-02  0.68494200000E-01  0.58642490000     -0.18319290000    
      1.3314000000     -0.92690000000E-03 -0.11871200000E-01  0.67263470000     -0.35713080000    
     0.19316000000      0.22730000000E-03  0.26652000000E-02  0.27612300000E-01  0.62460130000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.70895000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.24348000000E-01   1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      3248.6000000      0.15260000000E-02 -0.58030000000E-03  0.95000000000E-04
      769.97000000      0.12748600000E-01 -0.48647000000E-02  0.78320000000E-03
      248.20000000      0.63374200000E-01 -0.24839400000E-01  0.40855000000E-02
      93.364000000      0.20657750000     -0.84175900000E-01  0.13598700000E-01
      38.251000000      0.40929630000     -0.18008850000      0.30269500000E-01
      16.422000000      0.39191830000     -0.15855550000      0.24179000000E-01
      6.7918000000      0.10294410000      0.23553760000     -0.42377700000E-01
      2.8336000000     -0.72030000000E-03  0.58205870000     -0.12656610000    
      1.1062000000      0.20950000000E-02  0.33666190000     -0.49944400000E-01
     0.22250000000     -0.32900000000E-03  0.17191200000E-01  0.44941990000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.61772000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.15164000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      65.337000000      0.27382500000E-01
      18.497000000      0.15108050000    
      6.3150000000      0.37492170000    
      2.1635000000      0.47507990000    
     0.66675000000      0.29827500000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.18840000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.53700000000E-01   1.0000000000    
   })
 ]
%
% BASIS SET: (14s,11p,6d) -> [5s,4p,2d]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
 germanium: "aug-cc-pVDZ": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      521800.00000      0.20450000000E-03 -0.63800000000E-04  0.24600000000E-04 -0.63000000000E-05
      78214.000000      0.15868000000E-02 -0.49160000000E-03  0.19000000000E-03 -0.48600000000E-04
      17803.000000      0.82480000000E-02 -0.26002000000E-02  0.99930000000E-03 -0.25530000000E-03
      5041.9000000      0.33664900000E-01 -0.10608000000E-01  0.41200000000E-02 -0.10560000000E-02
      1644.5000000      0.11012490000     -0.37160200000E-01  0.14355700000E-01 -0.36674000000E-02
      593.43000000      0.27356070000     -0.10057900000      0.40037500000E-01 -0.10305300000E-01
      231.36000000      0.42106700000     -0.21439770000      0.86579400000E-01 -0.22220000000E-01
      94.762000000      0.27667910000     -0.17826170000      0.81586100000E-01 -0.21527500000E-01
      29.274000000      0.29218000000E-01  0.47774040000     -0.29347700000      0.80675200000E-01
      12.450000000     -0.65903000000E-02  0.63559830000     -0.53679830000      0.15249580000    
      3.6463000000      0.22430000000E-02  0.72217400000E-01  0.56379850000     -0.19805280000    
      1.5025000000     -0.10382000000E-02 -0.12726500000E-01  0.69471820000     -0.40739540000    
     0.24503000000      0.26950000000E-03  0.29608000000E-02  0.31573000000E-01  0.64772880000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.91594000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.33961000000E-01   1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      3568.1000000      0.14591000000E-02 -0.56300000000E-03  0.11150000000E-03
      845.72000000      0.12217600000E-01 -0.47354000000E-02  0.92120000000E-03
      272.74000000      0.61049000000E-01 -0.24264300000E-01  0.48273000000E-02
      102.68000000      0.20080390000     -0.83090000000E-01  0.16227200000E-01
      42.148000000      0.40389420000     -0.18002470000      0.36635400000E-01
      18.149000000      0.39700270000     -0.16632950000      0.30786700000E-01
      7.5934000000      0.11054810000      0.21937170000     -0.48064300000E-01
      3.1964000000      0.76800000000E-04  0.58202390000     -0.15598040000    
      1.2743000000      0.21263000000E-02  0.34777200000     -0.63237000000E-01
     0.28258000000     -0.37440000000E-03  0.19245500000E-01  0.50408190000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.84090000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.23945000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      74.762000000      0.25768400000E-01
      21.302000000      0.14544210000    
      7.3436000000      0.37137210000    
      2.5651000000      0.48000020000    
     0.81970000000      0.28968000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.24700000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.77100000000E-01   1.0000000000    
   })
 ]
%
% BASIS SET: (14s,11p,6d) -> [5s,4p,2d]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
 arsenic: "aug-cc-pVDZ": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      559583.79000      0.20240000000E-03 -0.63400000000E-04  0.24600000000E-04 -0.68000000000E-05
      83879.330000      0.15709000000E-02 -0.48830000000E-03  0.19070000000E-03 -0.52500000000E-04
      19092.668000      0.81662000000E-02 -0.25821000000E-02  0.10031000000E-02 -0.27560000000E-03
      5407.3925000      0.33339900000E-01 -0.10540200000E-01  0.41353000000E-02 -0.11389000000E-02
      1763.7559000      0.10917260000     -0.36932500000E-01  0.14425900000E-01 -0.39646000000E-02
      636.45672000      0.27188530000     -0.10023550000      0.40296200000E-01 -0.11142300000E-01
      248.08843000      0.42085090000     -0.21429480000      0.87567000000E-01 -0.24199100000E-01
      101.57851000      0.27922570000     -0.18105260000      0.83517800000E-01 -0.23633900000E-01
      31.475513000      0.30030100000E-01  0.47254100000     -0.29329350000      0.86631700000E-01
      13.437282000     -0.68804000000E-02  0.63861940000     -0.54705200000      0.16858390000    
      4.0086900000      0.24240000000E-02  0.75810700000E-01  0.54387380000     -0.20914250000    
      1.6849290000     -0.11491000000E-02 -0.13527800000E-01  0.71435910000     -0.45009180000    
     0.30001900000      0.30950000000E-03  0.31970000000E-02  0.35344300000E-01  0.66039780000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.11358700000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.41152000000E-01   1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      3886.3564000      0.14097000000E-02 -0.55190000000E-03  0.12360000000E-03
      921.20201000      0.11827700000E-01 -0.46550000000E-02  0.10240000000E-02
      297.19319000      0.59328000000E-01 -0.23917600000E-01  0.53805000000E-02
      111.97508000      0.19651150000     -0.82562700000E-01  0.18244300000E-01
      46.034621000      0.39978910000     -0.18067910000      0.41597900000E-01
      19.874194000      0.40046530000     -0.17248480000      0.36299800000E-01
      8.3860880000      0.11641960000      0.20867000000     -0.52356900000E-01
      3.5587280000      0.69180000000E-03  0.58236220000     -0.17916670000    
      1.4472820000      0.21633000000E-02  0.35374650000     -0.74047700000E-01
     0.34777900000     -0.41500000000E-03  0.20643900000E-01  0.53580940000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.10769900000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.31268000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      84.424234000      0.24528800000E-01
      24.181589000      0.14113400000    
      8.4017770000      0.36875790000    
      2.9805020000      0.48406260000    
     0.97900300000      0.28244340000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.30980000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.10780000000       1.0000000000    
   })
 ]
%
% BASIS SET: (14s,11p,6d) -> [5s,4p,2d]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
 selenium: "aug-cc-pVDZ": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      598990.00000      0.20040000000E-03 -0.62900000000E-04  0.24700000000E-04 -0.72000000000E-05
      89783.000000      0.15554000000E-02 -0.48500000000E-03  0.19130000000E-03 -0.55900000000E-04
      20435.000000      0.80872000000E-02 -0.25644000000E-02  0.10068000000E-02 -0.29380000000E-03
      5786.9000000      0.33034400000E-01 -0.10476100000E-01  0.41514000000E-02 -0.12136000000E-02
      1887.3000000      0.10829240000     -0.36722300000E-01  0.14499100000E-01 -0.42340000000E-02
      680.97000000      0.27033610000     -0.99922500000E-01  0.40565800000E-01 -0.11903500000E-01
      265.39000000      0.42062360000     -0.21419730000      0.88536400000E-01 -0.26020600000E-01
      108.63000000      0.28159220000     -0.18365930000      0.85421200000E-01 -0.25614800000E-01
      33.760000000      0.30811000000E-01  0.46754540000     -0.29325810000      0.91942700000E-01
      14.465000000     -0.71617000000E-02  0.64147400000     -0.55707270000      0.18387000000    
      4.3890000000      0.26022000000E-02  0.79256900000E-01  0.52614360000     -0.21884610000    
      1.8783000000     -0.12583000000E-02 -0.14269700000E-01  0.73203710000     -0.48965240000    
     0.35859000000      0.34650000000E-03  0.33792000000E-02  0.38824600000E-01  0.67758180000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.13649000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.48747000000E-01   1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      4135.6000000      0.14127000000E-02 -0.56100000000E-03  0.13660000000E-03
      980.34000000      0.11858800000E-01 -0.47340000000E-02  0.11308000000E-02
      316.35000000      0.59515300000E-01 -0.24350400000E-01  0.59581000000E-02
      119.25000000      0.19722010000     -0.84107100000E-01  0.20186600000E-01
      49.068000000      0.40074390000     -0.18413840000      0.46193900000E-01
      21.212000000      0.39947400000     -0.17350040000      0.39405000000E-01
      8.9462000000      0.11533640000      0.21672630000     -0.59284600000E-01
      3.8236000000      0.22190000000E-03  0.58500990000     -0.20146630000    
      1.5883000000      0.22838000000E-02  0.34168160000     -0.68782100000E-01
     0.40969000000     -0.47560000000E-03  0.19912500000E-01  0.55959440000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.12459000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.35492000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      94.472000000      0.23498200000E-01
      27.180000000      0.13751830000    
      9.5068000000      0.36648240000    
      3.4168000000      0.48747170000    
      1.1479000000      0.27657690000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.36820000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.12830000000       1.0000000000    
   })
 ]
%
% BASIS SET: (14s,11p,6d) -> [5s,4p,2d]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
 bromine: "aug-cc-pVDZ": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      640100.00000      0.19840000000E-03 -0.62500000000E-04  0.24800000000E-04 -0.76000000000E-05
      95938.000000      0.15400000000E-02 -0.48160000000E-03  0.19190000000E-03 -0.58800000000E-04
      21833.000000      0.80096000000E-02 -0.25466000000E-02  0.10100000000E-02 -0.30920000000E-03
      6181.9000000      0.32734100000E-01 -0.10411200000E-01  0.41659000000E-02 -0.12766000000E-02
      2015.7000000      0.10744800000     -0.36517900000E-01  0.14568300000E-01 -0.44634000000E-02
      727.10000000      0.26889460000     -0.99629500000E-01  0.40834500000E-01 -0.12557500000E-01
      283.28000000      0.42044110000     -0.21413100000      0.89485900000E-01 -0.27614500000E-01
      115.91000000      0.28380410000     -0.18609110000      0.87278600000E-01 -0.27394500000E-01
      36.124000000      0.31545500000E-01  0.46282610000     -0.29336440000      0.96409400000E-01
      15.532000000     -0.74268000000E-02  0.64411410000     -0.56671090000      0.19768710000    
      4.7857000000      0.27728000000E-02  0.82550200000E-01  0.51056580000     -0.22666930000    
      2.0817000000     -0.13635000000E-02 -0.14969400000E-01  0.74772140000     -0.52411650000    
     0.42028000000      0.38120000000E-03  0.35288000000E-02  0.42151200000E-01  0.68898650000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.16069000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.56946000000E-01   1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      4340.8000000      0.14448000000E-02 -0.58190000000E-03  0.15180000000E-03
      1028.9000000      0.12128800000E-01 -0.49065000000E-02  0.12563000000E-02
      332.02000000      0.60807700000E-01 -0.25251400000E-01  0.66224000000E-02
      125.16000000      0.20093580000     -0.86944500000E-01  0.22381600000E-01
      51.511000000      0.40474190000     -0.18934220000      0.50971700000E-01
      22.281000000      0.39571510000     -0.17108820000      0.41400900000E-01
      9.3417000000      0.11022130000      0.23687550000     -0.70397000000E-01
      4.0132000000     -0.90900000000E-03  0.58984000000     -0.22325400000    
      1.7002000000      0.24832000000E-02  0.31719440000     -0.56417900000E-01
     0.47194000000     -0.57440000000E-03  0.17983300000E-01  0.58080790000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.14421000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.41049000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      104.83000000      0.22658300000E-01
      30.272000000      0.13458950000    
      10.649000000      0.36471810000    
      3.8696000000      0.49041960000    
      1.3239000000      0.27138850000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.40980000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.17190000000       1.0000000000    
   })
 ]
%
% BASIS SET: (14s,11p,6d) -> [5s,4p,2d]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
 krypton: "aug-cc-pVDZ": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      681358.82000      0.19690000000E-03 -0.62200000000E-04  0.24900000000E-04 -0.79000000000E-05
      102126.48000      0.15286000000E-02 -0.47940000000E-03  0.19280000000E-03 -0.61400000000E-04
      23243.710000      0.79500000000E-02 -0.25341000000E-02  0.10149000000E-02 -0.32300000000E-03
      6582.0073000      0.32493800000E-01 -0.10363600000E-01  0.41857000000E-02 -0.13330000000E-02
      2146.4286000      0.10672400000     -0.36351600000E-01  0.14645900000E-01 -0.46672000000E-02
      774.33782000      0.26757010000     -0.99373700000E-01  0.41107000000E-01 -0.13135200000E-01
      301.67020000      0.42018510000     -0.21406100000      0.90395500000E-01 -0.29034200000E-01
      123.41184000      0.28580150000     -0.18831920000      0.89062300000E-01 -0.29017300000E-01
      38.567551000      0.32246100000E-01  0.45838160000     -0.29357180000      0.10026640000    
      16.637379000     -0.76828000000E-02  0.64656640000     -0.57596980000      0.21038180000    
      5.1987950000      0.29393000000E-02  0.85657900000E-01  0.49685780000     -0.23324710000    
      2.2948140000     -0.14662000000E-02 -0.15612300000E-01  0.76168950000     -0.55464970000    
     0.48521100000      0.41440000000E-03  0.36490000000E-02  0.45326700000E-01  0.69695220000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.18627000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.65145000000E-01   1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      4474.2699000      0.15195000000E-02 -0.62080000000E-03  0.17010000000E-03
      1060.5790000      0.12742400000E-01 -0.52212000000E-02  0.14064000000E-02
      342.20812000      0.63646500000E-01 -0.26846300000E-01  0.73963000000E-02
      128.99842000      0.20856350000     -0.91582300000E-01  0.24825400000E-01
      53.087222000      0.41224230000     -0.19681640000      0.55715500000E-01
      22.959425000      0.38781030000     -0.16347500000      0.41213200000E-01
      9.5073000000      0.10038200000      0.27382040000     -0.87605700000E-01
      4.0830550000     -0.25078000000E-02  0.59815920000     -0.24405860000    
      1.7504460000      0.27139000000E-02  0.27504530000     -0.29500700000E-01
     0.52919000000     -0.69770000000E-03  0.12770600000E-01  0.60122950000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.16436900000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.46606000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      115.52532000      0.21955700000E-01
      33.465246000      0.13216200000    
      11.830459000      0.36334840000    
      4.3397710000      0.49295820000    
      1.5075240000      0.26675600000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.50300000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.21550000000       1.0000000000    
   })
 ]
)
mpqc-2.3.1/lib/basis/aug-cc-pvqz.kv0000644001335200001440000021035010043114674016401 0ustar  cljanssusers%BASIS "aug-cc-pVQZ" CARTESIAN
basis:(
%Elements                             References
%--------                             ----------
% H     : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
% He    : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
%Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
%Na - Mg: D.E. Woon and T.H. Dunning, Jr.  (to be published)
%Al - Ar: D.E. Woon and T.H. Dunning, Jr.  J. Chem. Phys. 98, 1358 (1993).
%Ca     : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
%Elements                             References
%--------                             ---------
% H    :  T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
% He   :  D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
% B - F:  R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96,
%         6769 (1992).
%Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
%
%
% BASIS SET: (6s,3p,2d,1f) -> [4s,3p,2d,1f]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
 hydrogen: "aug-cc-pVQZ": [
  (type: [am = s]
   {exp coef:0} = {
      82.640000000      0.20060000000E-02
      12.410000000      0.15343000000E-01
      2.8240000000      0.75579000000E-01
   })
  (type: [am = s]
   {exp coef:0} = {
     0.79770000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.25810000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.89890000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.23630000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      2.2920000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.83800000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.29200000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.84800000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.0620000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.66200000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.19000000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.3970000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.36000000000       1.0000000000    
   })
 ]
%
% BASIS SET: (7s,3p,2d,1f) -> [4s,3p,2d,1f]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
 helium: "aug-cc-pVQZ": [
  (type: [am = s]
   {exp coef:0} = {
      528.50000000      0.94000000000E-03
      79.310000000      0.72140000000E-02
      18.050000000      0.35975000000E-01
      5.0850000000      0.12778200000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.6090000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.53630000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.18330000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.48190000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      5.9940000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.7450000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.56000000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.16260000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      4.2990000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.2230000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.35100000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      2.6800000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.69060000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f,1g)
 boron: "aug-cc-pVQZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      23870.000000      0.88000000000E-04 -0.18000000000E-04
      3575.0000000      0.68700000000E-03 -0.13900000000E-03
      812.80000000      0.36000000000E-02 -0.72500000000E-03
      229.70000000      0.14949000000E-01 -0.30630000000E-02
      74.690000000      0.51435000000E-01 -0.10581000000E-01
      26.810000000      0.14330200000     -0.31365000000E-01
      10.320000000      0.30093500000     -0.71012000000E-01
      4.1780000000      0.40352600000     -0.13210300000    
      1.7270000000      0.22534000000     -0.12307200000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.47040000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.18960000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.73940000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.27210000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      22.260000000      0.50950000000E-02
      5.0580000000      0.33206000000E-01
      1.4870000000      0.13231400000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.50710000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.18120000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.64630000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.18780000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.1100000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.40200000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.14500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.46600000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.88200000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.31100000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.11300000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.67300000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.27300000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f,1g)
 carbon: "aug-cc-pVQZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      33980.000000      0.91000000000E-04 -0.19000000000E-04
      5089.0000000      0.70400000000E-03 -0.15100000000E-03
      1157.0000000      0.36930000000E-02 -0.78500000000E-03
      326.60000000      0.15360000000E-01 -0.33240000000E-02
      106.10000000      0.52929000000E-01 -0.11512000000E-01
      38.110000000      0.14704300000     -0.34160000000E-01
      14.750000000      0.30563100000     -0.77173000000E-01
      6.0350000000      0.39934500000     -0.14149300000    
      2.5300000000      0.21705100000     -0.11801900000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.73550000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.29050000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.11110000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.41450000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      34.510000000      0.53780000000E-02
      7.9150000000      0.36132000000E-01
      2.3680000000      0.14249300000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.81320000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.28900000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.10070000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.32180000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.8480000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.64900000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.22800000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.76600000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.4190000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.48500000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.18700000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.0110000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.42400000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f,1g)
 nitrogen: "aug-cc-pVQZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      45840.000000      0.92000000000E-04 -0.20000000000E-04
      6868.0000000      0.71700000000E-03 -0.15900000000E-03
      1563.0000000      0.37490000000E-02 -0.82400000000E-03
      442.40000000      0.15532000000E-01 -0.34780000000E-02
      144.30000000      0.53146000000E-01 -0.11966000000E-01
      52.180000000      0.14678700000     -0.35388000000E-01
      20.340000000      0.30466300000     -0.80077000000E-01
      8.3810000000      0.39768400000     -0.14672200000    
      3.5290000000      0.21764100000     -0.11636000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.0540000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.41180000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.15520000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.54640000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      49.330000000      0.55330000000E-02
      11.370000000      0.37962000000E-01
      3.4350000000      0.14902800000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.1820000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.41730000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.14280000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.44020000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.8370000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.96800000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.33500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.11100000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      2.0270000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.68500000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.24500000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.4270000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.55900000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f,1g)
 oxygen: "aug-cc-pVQZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      61420.000000      0.90000000000E-04 -0.20000000000E-04
      9199.0000000      0.69800000000E-03 -0.15900000000E-03
      2091.0000000      0.36640000000E-02 -0.82900000000E-03
      590.90000000      0.15218000000E-01 -0.35080000000E-02
      192.30000000      0.52423000000E-01 -0.12156000000E-01
      69.320000000      0.14592100000     -0.36261000000E-01
      26.970000000      0.30525800000     -0.82992000000E-01
      11.100000000      0.39850800000     -0.15209000000    
      4.6820000000      0.21698000000     -0.11533100000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.4280000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.55470000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.20670000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.69590000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      63.420000000      0.60440000000E-02
      14.660000000      0.41799000000E-01
      4.4590000000      0.16114300000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.5310000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.53020000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.17500000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.53480000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      3.7750000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.3000000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.44400000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.15400000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      2.6660000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.85900000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.32400000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.8460000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.71400000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f,1g)
 fluorine: "aug-cc-pVQZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      74530.000000      0.95000000000E-04 -0.22000000000E-04
      11170.000000      0.73800000000E-03 -0.17200000000E-03
      2543.0000000      0.38580000000E-02 -0.89100000000E-03
      721.00000000      0.15926000000E-01 -0.37480000000E-02
      235.90000000      0.54289000000E-01 -0.12862000000E-01
      85.600000000      0.14951300000     -0.38061000000E-01
      33.550000000      0.30825200000     -0.86239000000E-01
      13.930000000      0.39485300000     -0.15586500000    
      5.9150000000      0.21103100000     -0.11091400000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.8430000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.71240000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.26370000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.85940000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      80.390000000      0.63470000000E-02
      18.630000000      0.44204000000E-01
      5.6940000000      0.16851400000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.9530000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.67020000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.21660000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.65680000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      5.0140000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.7250000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.58600000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.20700000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      3.5620000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.1480000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.46000000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      2.3760000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.92400000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f,1g)
 neon: "aug-cc-pVQZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      99920.000000      0.86000000000E-04 -0.20000000000E-04
      14960.000000      0.66900000000E-03 -0.15800000000E-03
      3399.0000000      0.35180000000E-02 -0.82400000000E-03
      958.90000000      0.14667000000E-01 -0.35000000000E-02
      311.20000000      0.50962000000E-01 -0.12233000000E-01
      111.70000000      0.14374400000     -0.37017000000E-01
      43.320000000      0.30456200000     -0.86113000000E-01
      17.800000000      0.40010500000     -0.15838100000    
      7.5030000000      0.21864400000     -0.11428800000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.3370000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.90010000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.33010000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.10540000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      99.680000000      0.65660000000E-02
      23.150000000      0.45979000000E-01
      7.1080000000      0.17341900000    
   })
  (type: [am = p]
   {exp coef:0} = {
      2.4410000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.83390000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.26620000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.81780000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      6.4710000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.2130000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.74700000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.27300000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      4.6570000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.5240000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.68900000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      2.9830000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.2240000000       1.0000000000    
   })
 ]
%
% BASIS SET: (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f,1g)
 aluminum: "aug-cc-pVQZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      419600.00000      0.27821900000E-04 -0.72375400000E-05  0.16715000000E-05
      62830.000000      0.21633000000E-03 -0.56173300000E-04  0.12964100000E-04
      14290.000000      0.11375400000E-02 -0.29652800000E-03  0.68510100000E-04
      4038.0000000      0.47963500000E-02 -0.12491300000E-02  0.28827400000E-03
      1312.0000000      0.17238900000E-01 -0.45510100000E-02  0.10527600000E-02
      470.50000000      0.53806600000E-01 -0.14439300000E-01  0.33387800000E-02
      181.80000000      0.14132600000     -0.40346400000E-01  0.93921700000E-02
      74.460000000      0.28926800000     -0.92261800000E-01  0.21604700000E-01
      31.900000000      0.38482500000     -0.16451000000      0.39587300000E-01
      13.960000000      0.23285200000     -0.14129600000      0.34918000000E-01
      5.1800000000      0.29333000000E-01  0.19536500000     -0.52841500000E-01
      2.2650000000     -0.30057400000E-02  0.57247500000     -0.19187800000    
     0.96640000000      0.16667300000E-02  0.37404100000     -0.25411500000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.24470000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.11840000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.50210000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.18300000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      891.30000000      0.49175500000E-03 -0.88869500000E-04
      211.30000000      0.41584300000E-02 -0.74582300000E-03
      68.280000000      0.21253800000E-01 -0.38702500000E-02
      25.700000000      0.76405800000E-01 -0.13935000000E-01
      10.630000000      0.19427700000     -0.36686000000E-01
      4.6020000000      0.33442800000     -0.62779700000E-01
      2.0150000000      0.37502600000     -0.78960200000E-01
     0.87060000000      0.20404100000     -0.28858900000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.29720000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.11000000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.39890000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.12100000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.80400000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.19900000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.49400000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.28200000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.15400000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.40100000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.58200000000E-01   1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.35700000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.15300000000       1.0000000000    
   })
 ]
%
% BASIS SET: (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f,1g)
 silicon: "aug-cc-pVQZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      513000.00000      0.26092000000E-04 -0.69488000000E-05  0.17806800000E-05
      76820.000000      0.20290500000E-03 -0.53964100000E-04  0.13814800000E-04
      17470.000000      0.10671500000E-02 -0.28471600000E-03  0.73000500000E-04
      4935.0000000      0.45059700000E-02 -0.12020300000E-02  0.30766600000E-03
      1602.0000000      0.16235900000E-01 -0.43839700000E-02  0.11256300000E-02
      574.10000000      0.50891300000E-01 -0.13977600000E-01  0.35843500000E-02
      221.50000000      0.13515500000     -0.39351600000E-01  0.10172800000E-01
      90.540000000      0.28129200000     -0.91428300000E-01  0.23752000000E-01
      38.740000000      0.38533600000     -0.16560900000      0.44348300000E-01
      16.950000000      0.24565100000     -0.15250500000      0.41904100000E-01
      6.4520000000      0.34314500000E-01  0.16852400000     -0.50250400000E-01
      2.8740000000     -0.33488400000E-02  0.56928400000     -0.21657800000    
      1.2500000000      0.18762500000E-02  0.39805600000     -0.28644800000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.35990000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.16990000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.70660000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.27500000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      1122.0000000      0.44814300000E-03 -0.96488300000E-04
      266.00000000      0.38163900000E-02 -0.81197100000E-03
      85.920000000      0.19810500000E-01 -0.43008700000E-02
      32.330000000      0.72701700000E-01 -0.15750200000E-01
      13.370000000      0.18983900000     -0.42954100000E-01
      5.8000000000      0.33567200000     -0.75257400000E-01
      2.5590000000      0.37936500000     -0.97144600000E-01
      1.1240000000      0.20119300000     -0.22750700000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.39880000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.15330000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.57280000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.20000000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.12000000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.30200000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.76000000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.43500000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.21200000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.54100000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.84600000000E-01   1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.46100000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.21200000000       1.0000000000    
   })
 ]
%
% BASIS SET: (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f,1g)
 phosphorus: "aug-cc-pVQZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      615200.00000      0.24745000000E-04 -0.67220500000E-05  0.18474000000E-05
      92120.000000      0.19246500000E-03 -0.52231100000E-04  0.14338000000E-04
      20950.000000      0.10120200000E-02 -0.27536100000E-03  0.75722800000E-04
      5920.0000000      0.42726100000E-02 -0.11630700000E-02  0.31920500000E-03
      1922.0000000      0.15416100000E-01 -0.42428100000E-02  0.11685100000E-02
      688.00000000      0.48597600000E-01 -0.13611400000E-01  0.37426700000E-02
      265.00000000      0.13006000000     -0.38511400000E-01  0.10681700000E-01
      108.20000000      0.27451400000     -0.90664300000E-01  0.25265700000E-01
      46.220000000      0.38540200000     -0.16658400000      0.47928300000E-01
      20.230000000      0.25593400000     -0.16144700000      0.47709600000E-01
      7.8590000000      0.39123700000E-01  0.14678100000     -0.46652500000E-01
      3.5470000000     -0.36801000000E-02  0.56668200000     -0.23496800000    
      1.5640000000      0.20821100000E-02  0.41643300000     -0.31133700000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.48880000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.22660000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.93310000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.35400000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      1367.0000000      0.42101500000E-03 -0.10082700000E-03
      324.00000000      0.36098500000E-02 -0.85449900000E-03
      104.60000000      0.18921700000E-01 -0.45711600000E-02
      39.370000000      0.70556000000E-01 -0.17032700000E-01
      16.260000000      0.18815700000     -0.47520400000E-01
      7.0560000000      0.33870900000     -0.85278600000E-01
      3.1300000000      0.38194300000     -0.10967600000    
      1.3940000000      0.19526100000     -0.16118100000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.51790000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.20320000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.76980000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.27200000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.16500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.41300000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.0360000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.59400000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.28000000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.70300000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.10900000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.59700000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.25000000000       1.0000000000    
   })
 ]
%
% BASIS SET: (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f,1g)
 sulfur: "aug-cc-pVQZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      727800.00000      0.23602500000E-04 -0.65217900000E-05  0.18940600000E-05
      109000.00000      0.18348200000E-03 -0.50663100000E-04  0.14694800000E-04
      24800.000000      0.96427800000E-03 -0.26683300000E-03  0.77546000000E-04
      7014.0000000      0.40653700000E-02 -0.11260100000E-02  0.32650900000E-03
      2278.0000000      0.14697300000E-01 -0.41118600000E-02  0.11968600000E-02
      814.70000000      0.46508100000E-01 -0.13245400000E-01  0.38479900000E-02
      313.40000000      0.12550800000     -0.37700400000E-01  0.11053900000E-01
      127.70000000      0.26843300000     -0.89855400000E-01  0.26464500000E-01
      54.480000000      0.38480900000     -0.16709800000      0.50877100000E-01
      23.850000000      0.26537200000     -0.16935400000      0.53003000000E-01
      9.4280000000      0.43732600000E-01  0.12782400000     -0.42551800000E-01
      4.2900000000     -0.37880700000E-02  0.56486200000     -0.25085300000    
      1.9090000000      0.21808300000E-02  0.43176700000     -0.33315200000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.62700000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.28730000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.11720000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.42800000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      1546.0000000      0.44118300000E-03 -0.11311000000E-03
      366.40000000      0.37757100000E-02 -0.95858100000E-03
      118.40000000      0.19836000000E-01 -0.51347100000E-02
      44.530000000      0.74206300000E-01 -0.19264100000E-01
      18.380000000      0.19732700000     -0.53598000000E-01
      7.9650000000      0.35185100000     -0.96033300000E-01
      3.5410000000      0.37868700000     -0.11818300000    
      1.5910000000      0.17093100000      0.92319400000E-02
   })
  (type: [am = p]
   {exp coef:0} = {
     0.62050000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.24200000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.90140000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.31700000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.20300000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.50400000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.2500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.74800000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.33500000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.86900000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.14000000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.68300000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.29700000000       1.0000000000    
   })
 ]
%
% BASIS SET: (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f,1g)
 chlorine: "aug-cc-pVQZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      834900.00000      0.23168800000E-04 -0.64964900000E-05  0.19664500000E-05
      125000.00000      0.18015400000E-03 -0.50489500000E-04  0.15262000000E-04
      28430.000000      0.94778200000E-03 -0.26611300000E-03  0.80608600000E-04
      8033.0000000      0.40013900000E-02 -0.11249900000E-02  0.33996000000E-03
      2608.0000000      0.14462900000E-01 -0.41049700000E-02  0.12455100000E-02
      933.90000000      0.45658600000E-01 -0.13198700000E-01  0.39961200000E-02
      360.00000000      0.12324800000     -0.37534200000E-01  0.11475100000E-01
      147.00000000      0.26436900000     -0.89723300000E-01  0.27550400000E-01
      62.880000000      0.38298900000     -0.16767100000      0.53291700000E-01
      27.600000000      0.27093400000     -0.17476300000      0.57124600000E-01
      11.080000000      0.47140400000E-01  0.11490900000     -0.39520100000E-01
      5.0750000000     -0.37176600000E-02  0.56361800000     -0.26434300000    
      2.2780000000      0.21915800000E-02  0.44160600000     -0.34929100000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.77750000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.35270000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.14310000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.51900000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      1703.0000000      0.47403900000E-03 -0.12826600000E-03
      403.60000000      0.40641200000E-02 -0.10935600000E-02
      130.30000000      0.21335500000E-01 -0.58342900000E-02
      49.050000000      0.79461100000E-01 -0.21925800000E-01
      20.260000000      0.20892700000     -0.60138500000E-01
      8.7870000000      0.36494500000     -0.10692900000    
      3.9190000000      0.37172500000     -0.12245400000    
      1.7650000000      0.14629200000      0.38361900000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.72070000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.28390000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.10600000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.37600000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.25400000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.62800000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.5510000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.95200000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.42300000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.0890000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.21700000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.82700000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.37800000000       1.0000000000    
   })
 ]
%
% BASIS SET: (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f,1g)
 argon: "aug-cc-pVQZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      950600.00000      0.22754500000E-04 -0.64620100000E-05  0.20205600000E-05
      142300.00000      0.17694500000E-03 -0.50234600000E-04  0.15685100000E-04
      32360.000000      0.93128200000E-03 -0.26480400000E-03  0.82861700000E-04
      9145.0000000      0.39286000000E-02 -0.11189500000E-02  0.34926400000E-03
      2970.0000000      0.14206400000E-01 -0.40827600000E-02  0.12797600000E-02
      1064.0000000      0.44811400000E-01 -0.13121600000E-01  0.41036500000E-02
      410.80000000      0.12100100000     -0.37285500000E-01  0.11778900000E-01
      168.00000000      0.26057900000     -0.89470900000E-01  0.28386800000E-01
      71.990000000      0.38136400000     -0.16805400000      0.55240600000E-01
      31.670000000      0.27605800000     -0.17959400000      0.60749200000E-01
      12.890000000      0.50517900000E-01  0.10295300000     -0.36201200000E-01
      5.9290000000     -0.35986600000E-02  0.56263000000     -0.27539800000    
      2.6780000000      0.21879800000E-02  0.45035500000     -0.36284500000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.94160000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.42390000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.17140000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.61000000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      1890.0000000      0.49575200000E-03 -0.13886300000E-03
      447.80000000      0.42517200000E-02 -0.11887000000E-02
      144.60000000      0.22327700000E-01 -0.63255300000E-02
      54.460000000      0.83087800000E-01 -0.23881300000E-01
      22.510000000      0.21711000000     -0.64923800000E-01
      9.7740000000      0.37450700000     -0.11544400000    
      4.3680000000      0.36644500000     -0.12365100000    
      1.9590000000      0.12924500000      0.64905500000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.82600000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.32970000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.12420000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.43500000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.31100000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.76300000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.8730000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.11600000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.54300000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.3250000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.29400000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.0070000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.45900000000       1.0000000000    
   })
 ]
%
% BASIS SET: (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f,1g)
 gallium: "aug-cc-pVQZ": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      11274496.000      0.41000000000E-05 -0.13000000000E-05  0.50000000000E-06 -0.10000000000E-06
      1688053.4000      0.31600000000E-04 -0.98000000000E-05  0.37000000000E-05 -0.90000000000E-06
      384140.83000      0.16620000000E-03 -0.51500000000E-04  0.19700000000E-04 -0.46000000000E-05
      108807.03000      0.70170000000E-03 -0.21760000000E-03  0.83000000000E-04 -0.19300000000E-04
      35497.691000      0.25508000000E-02 -0.79320000000E-03  0.30290000000E-03 -0.70500000000E-04
      12815.104000      0.82653000000E-02 -0.25821000000E-02  0.98500000000E-03 -0.22900000000E-03
      4998.1087000      0.24195000000E-01 -0.76652000000E-02  0.29341000000E-02 -0.68350000000E-03
      2072.8848000      0.63657200000E-01 -0.20756700000E-01  0.79572000000E-02 -0.18505000000E-02
      903.74582000      0.14576510000     -0.50775800000E-01  0.19676100000E-01 -0.45930000000E-02
      410.44307000      0.27033130000     -0.10738020000      0.42178300000E-01 -0.98343000000E-02
      192.60636000      0.34915710000     -0.18065200000      0.73864500000E-01 -0.17384900000E-01
      92.049678000      0.23744330000     -0.17367010000      0.74753100000E-01 -0.17575200000E-01
      42.047811000      0.48083300000E-01  0.11082510000     -0.53410800000E-01  0.12525400000E-01
      21.069217000     -0.22966000000E-02  0.54183660000     -0.35739190000      0.90340000000E-01
      10.447915000      0.17904000000E-02  0.44678990000     -0.42507130000      0.11047210000    
      4.7776580000     -0.82760000000E-03  0.76210500000E-01  0.20109920000     -0.61211900000E-01
      2.2825660000      0.35430000000E-03 -0.93710000000E-03  0.71459660000     -0.25617680000    
      1.0353030000     -0.14110000000E-03  0.17806000000E-02  0.36881490000     -0.26037720000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.25767400000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.11917900000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.51294000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.18475000000E-01   1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      22059.771000      0.54700000000E-04 -0.20700000000E-04  0.34000000000E-05
      5222.3129000      0.48650000000E-03 -0.18460000000E-03  0.30000000000E-04
      1696.0601000      0.27990000000E-02 -0.10640000000E-02  0.17500000000E-03
      648.76573000      0.12239600000E-01 -0.46946000000E-02  0.76420000000E-03
      275.10267000      0.42747600000E-01 -0.16648600000E-01  0.27458000000E-02
      125.34634000      0.11871870000     -0.47811400000E-01  0.78140000000E-02
      60.054334000      0.24858280000     -0.10453030000      0.17421500000E-01
      29.723768000      0.36016220000     -0.16129650000      0.26485200000E-01
      15.039781000      0.29501710000     -0.11431700000      0.19395000000E-01
      7.5722730000      0.98479400000E-01  0.14590560000     -0.31312900000E-01
      3.7386760000      0.87671000000E-02  0.42719890000     -0.80163400000E-01
      1.7967880000      0.13961000000E-02  0.42404150000     -0.10017290000    
     0.82991000000      0.77000000000E-04  0.15994400000     -0.10587800000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.27287400000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.10154000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.37658000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.11406000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      766.43696000      0.17450000000E-03
      231.00425000      0.16577000000E-02
      89.781238000      0.92899000000E-02
      39.546681000      0.34890500000E-01
      18.607583000      0.96345300000E-01
      9.1512870000      0.19557030000    
      4.5650050000      0.28359420000    
      2.2530660000      0.30825150000    
      1.0867230000      0.25196200000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.50330400000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.21228300000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.82800000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.27900000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.18100000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.47100000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.65500000000E-01   1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.40320000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.16800000000       1.0000000000    
   })
 ]
%
% BASIS SET: (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f,1g)
 germanium: "aug-cc-pVQZ": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      12360507.000      0.39000000000E-05 -0.12000000000E-05  0.50000000000E-06 -0.10000000000E-06
      1850697.8000      0.30500000000E-04 -0.95000000000E-05  0.37000000000E-05 -0.90000000000E-06
      421131.42000      0.16050000000E-03 -0.49900000000E-04  0.19200000000E-04 -0.49000000000E-05
      119278.26000      0.67760000000E-03 -0.21090000000E-03  0.81300000000E-04 -0.20800000000E-04
      38912.277000      0.24637000000E-02 -0.76860000000E-03  0.29650000000E-03 -0.76100000000E-04
      14048.682000      0.79835000000E-02 -0.25025000000E-02  0.96480000000E-03 -0.24720000000E-03
      5480.6992000      0.23377400000E-01 -0.74259000000E-02  0.28715000000E-02 -0.73730000000E-03
      2274.2055000      0.61574200000E-01 -0.20124900000E-01  0.77973000000E-02 -0.19981000000E-02
      992.24129000      0.14150760000     -0.49298600000E-01  0.19292200000E-01 -0.49640000000E-02
      450.99966000      0.26469420000     -0.10486830000      0.41620000000E-01 -0.10693000000E-01
      211.82024000      0.34832570000     -0.17832750000      0.73536800000E-01 -0.19084300000E-01
      101.41102000      0.24541960000     -0.17895810000      0.77832000000E-01 -0.20164300000E-01
      46.914090000      0.53564600000E-01  0.87384200000E-01 -0.42358200000E-01  0.10836200000E-01
      23.508950000     -0.18380000000E-02  0.52709200000     -0.34475370000      0.96211000000E-01
      11.681311000      0.18049000000E-02  0.46795510000     -0.44567130000      0.12799790000    
      5.4345260000     -0.84760000000E-03  0.89220600000E-01  0.15115440000     -0.50606500000E-01
      2.6088080000      0.36680000000E-03 -0.34230000000E-03  0.71742950000     -0.28529170000    
      1.1984420000     -0.15420000000E-03  0.19144000000E-02  0.40356340000     -0.30653590000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.32980800000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.15543300000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.66913000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.26390000000E-01   1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      24017.466000      0.53100000000E-04 -0.20400000000E-04  0.40000000000E-05
      5685.7175000      0.47200000000E-03 -0.18180000000E-03  0.35700000000E-04
      1846.4859000      0.27187000000E-02 -0.10491000000E-02  0.20800000000E-03
      706.24981000      0.11914500000E-01 -0.46392000000E-02  0.91210000000E-03
      299.45610000      0.41762500000E-01 -0.16509000000E-01  0.32823000000E-02
      136.43904000      0.11658940000     -0.47660900000E-01  0.94139000000E-02
      65.390155000      0.24583380000     -0.10496780000      0.21091700000E-01
      32.393735000      0.35912610000     -0.16337450000      0.32500000000E-01
      16.415616000      0.29779290000     -0.11809980000      0.23997200000E-01
      8.2877870000      0.10177080000      0.14201780000     -0.37118600000E-01
      4.1126340000      0.94072000000E-02  0.42743240000     -0.98813000000E-01
      1.9988540000      0.14350000000E-02  0.42561670000     -0.12356590000    
     0.94429100000      0.35400000000E-04  0.15820340000     -0.11013300000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.34121100000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.13435000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.51735000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.18550000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      864.67411000      0.16450000000E-03
      261.03763000      0.15654000000E-02
      101.77030000      0.87954000000E-02
      45.116641000      0.33185200000E-01
      21.430686000      0.91953700000E-01
      10.659861000      0.18920170000    
      5.3922870000      0.28058920000    
      2.7044970000      0.31174740000    
      1.3285440000      0.25541970000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.62645200000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.26601300000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.10630000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.39700000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.54920000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.21900000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.88400000000E-01   1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.46810000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.21430000000       1.0000000000    
   })
 ]
%
% BASIS SET: (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f,1g)
 arsenic: "aug-cc-pVQZ": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      13600341.000      0.38000000000E-05 -0.12000000000E-05  0.50000000000E-06 -0.10000000000E-06
      2036507.3000      0.29200000000E-04 -0.91000000000E-05  0.36000000000E-05 -0.10000000000E-05
      463432.78000      0.15380000000E-03 -0.48000000000E-04  0.18700000000E-04 -0.52000000000E-05
      131259.94000      0.64960000000E-03 -0.20280000000E-03  0.79000000000E-04 -0.21700000000E-04
      42819.192000      0.23625000000E-02 -0.73920000000E-03  0.28810000000E-03 -0.79400000000E-04
      15457.019000      0.76609000000E-02 -0.24089000000E-02  0.93860000000E-03 -0.25830000000E-03
      6028.4583000      0.22467200000E-01 -0.71538000000E-02  0.27946000000E-02 -0.77090000000E-03
      2500.5599000      0.59342500000E-01 -0.19433300000E-01  0.76098000000E-02 -0.20946000000E-02
      1090.6149000      0.13710150000     -0.47747100000E-01  0.18869900000E-01 -0.52164000000E-02
      495.62154000      0.25894720000     -0.10226390000      0.41006300000E-01 -0.11316300000E-01
      232.81669000      0.34728470000     -0.17583260000      0.73127500000E-01 -0.20393500000E-01
      111.63118000      0.25342470000     -0.18374940000      0.80719400000E-01 -0.22466400000E-01
      52.269950000      0.59626600000E-01  0.64827600000E-01 -0.31630000000E-01  0.85590000000E-02
      26.149878000     -0.11861000000E-02  0.51092810000     -0.33173760000      0.99569200000E-01
      13.018757000      0.17791000000E-02  0.48731430000     -0.46382210000      0.14345010000    
      6.1554320000     -0.84550000000E-03  0.10336360000      0.10369900000     -0.37190100000E-01
      2.9591270000      0.36600000000E-03  0.63550000000E-03  0.71829860000     -0.30853680000    
      1.3738740000     -0.16220000000E-03  0.19766000000E-02  0.43533050000     -0.34786490000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.40885000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.19451100000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.83641000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.32499000000E-01   1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      25570.418000      0.53300000000E-04 -0.20800000000E-04  0.46000000000E-05
      6052.9237000      0.47440000000E-03 -0.18550000000E-03  0.41200000000E-04
      1965.7002000      0.27330000000E-02 -0.10704000000E-02  0.23930000000E-03
      751.77229000      0.11987100000E-01 -0.47392000000E-02  0.10531000000E-02
      318.68140000      0.42076600000E-01 -0.16888500000E-01  0.37863000000E-02
      145.14749000      0.11758910000     -0.48844500000E-01  0.10910100000E-01
      69.541162000      0.24787470000     -0.10759890000      0.24385300000E-01
      34.451376000      0.36051480000     -0.16693760000      0.37648200000E-01
      17.460610000      0.29559210000     -0.11692140000      0.26513700000E-01
      8.8086090000      0.99216300000E-01  0.15145050000     -0.44546400000E-01
      4.3786460000      0.87866000000E-02  0.43717310000     -0.11676810000    
      2.1444050000      0.14462000000E-02  0.41970780000     -0.14094410000    
      1.0293500000     -0.44700000000E-04  0.14376360000     -0.12121000000E-02
   })
  (type: [am = p]
   {exp coef:0} = {
     0.40463600000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.16562200000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.65610000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.23698000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      996.97960000      0.14620000000E-03
      300.98518000      0.14034000000E-02
      117.23473000      0.80195000000E-02
      51.956904000      0.31004800000E-01
      24.689440000      0.87847800000E-01
      12.295171000      0.18522500000    
      6.2446520000      0.28082510000    
      3.1554600000      0.31631980000    
      1.5680490000      0.25711920000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.74864700000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.31912500000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.13000000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.53100000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.26400000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.64400000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.11320000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.54650000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.23900000000       1.0000000000    
   })
 ]
%
% BASIS SET: (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f,1g)
 selenium: "aug-cc-pVQZ": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      15011000.000      0.36000000000E-05 -0.11000000000E-05  0.40000000000E-06 -0.10000000000E-06
      2247500.0000      0.27900000000E-04 -0.87000000000E-05  0.34000000000E-05 -0.10000000000E-05
      511450.00000      0.14660000000E-03 -0.45900000000E-04  0.18100000000E-04 -0.53000000000E-05
      144870.00000      0.61900000000E-03 -0.19390000000E-03  0.76300000000E-04 -0.22300000000E-04
      47261.000000      0.22514000000E-02 -0.70640000000E-03  0.27810000000E-03 -0.81400000000E-04
      17062.000000      0.73030000000E-02 -0.23030000000E-02  0.90680000000E-03 -0.26490000000E-03
      6654.5000000      0.21444200000E-01 -0.68425000000E-02  0.26999000000E-02 -0.79060000000E-03
      2759.8000000      0.56812200000E-01 -0.18633500000E-01  0.73726000000E-02 -0.21539000000E-02
      1203.2000000      0.13208070000     -0.45951200000E-01  0.18336000000E-01 -0.53812000000E-02
      546.53000000      0.25234690000     -0.99219300000E-01  0.40181200000E-01 -0.11769400000E-01
      256.63000000      0.34592960000     -0.17288130000      0.72486400000E-01 -0.21462900000E-01
      123.14000000      0.26238900000     -0.18849730000      0.83562600000E-01 -0.24690400000E-01
      58.263000000      0.66793800000E-01  0.42261000000E-01 -0.20759200000E-01  0.57774000000E-02
      29.023000000     -0.33320000000E-03  0.49367910000     -0.31835350000      0.10152090000    
      14.465000000      0.17275000000E-02  0.50528180000     -0.47983330000      0.15785700000    
      6.9348000000     -0.82990000000E-03  0.11841500000      0.59281900000E-01 -0.22421900000E-01
      3.3299000000      0.35780000000E-03  0.19567000000E-02  0.71741160000     -0.32907760000    
      1.5600000000     -0.16660000000E-03  0.19648000000E-02  0.46386360000     -0.38734430000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.49291000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.23525000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.10037000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.38152000000E-01   1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      25217.000000      0.61000000000E-04 -0.24100000000E-04  0.58000000000E-05
      5969.9000000      0.54240000000E-03 -0.21520000000E-03  0.52000000000E-04
      1938.9000000      0.31174000000E-02 -0.12386000000E-02  0.29980000000E-03
      741.66000000      0.13597700000E-01 -0.54607000000E-02  0.13201000000E-02
      314.50000000      0.47278800000E-01 -0.19293600000E-01  0.46857000000E-02
      143.31000000      0.12978560000     -0.54971500000E-01  0.13373700000E-01
      68.650000000      0.26573830000     -0.11779520000      0.28924500000E-01
      33.995000000      0.36735440000     -0.17407820000      0.42945400000E-01
      17.185000000      0.27478050000     -0.95579800000E-01  0.22327200000E-01
      8.5740000000      0.79167900000E-01  0.20597140000     -0.63603100000E-01
      4.2206000000      0.51349000000E-02  0.47354310000     -0.14361470000    
      2.0521000000      0.13319000000E-02  0.38319220000     -0.14472930000    
     0.96156000000     -0.20330000000E-03  0.92087200000E-01  0.63038000000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.42151000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.17626000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.70663000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.26569000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1143.4000000      0.13010000000E-03
      345.33000000      0.12573000000E-02
      134.46000000      0.72882000000E-02
      59.567000000      0.28864700000E-01
      28.283000000      0.83898700000E-01
      14.061000000      0.18197710000    
      7.1390000000      0.28260570000    
      3.6148000000      0.32204530000    
      1.8072000000      0.25816330000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.86944000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.37036000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.15300000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.61900000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.28400000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.70970000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.12400000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.57300000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.26300000000       1.0000000000    
   })
 ]
%
% BASIS SET: (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f,1g)
 bromine: "aug-cc-pVQZ": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      16475000.000      0.34000000000E-05 -0.11000000000E-05  0.40000000000E-06 -0.10000000000E-06
      2466600.0000      0.26700000000E-04 -0.84000000000E-05  0.33000000000E-05 -0.10000000000E-05
      561310.00000      0.14040000000E-03 -0.44100000000E-04  0.17500000000E-04 -0.54000000000E-05
      158990.00000      0.59270000000E-03 -0.18620000000E-03  0.74000000000E-04 -0.22700000000E-04
      51869.000000      0.21561000000E-02 -0.67830000000E-03  0.26970000000E-03 -0.82700000000E-04
      18726.000000      0.69959000000E-02 -0.22122000000E-02  0.87990000000E-03 -0.26940000000E-03
      7303.6000000      0.20564500000E-01 -0.65752000000E-02  0.26198000000E-02 -0.80420000000E-03
      3029.1000000      0.54589300000E-01 -0.17932800000E-01  0.71671000000E-02 -0.21949000000E-02
      1320.8000000      0.12752260000     -0.44332100000E-01  0.17856100000E-01 -0.54939000000E-02
      600.03000000      0.24597800000     -0.96347800000E-01  0.39396000000E-01 -0.12096000000E-01
      281.90000000      0.34365080000     -0.16968140000      0.71710200000E-01 -0.22262300000E-01
      135.54000000      0.27025300000     -0.19207690000      0.85887700000E-01 -0.26606300000E-01
      64.870000000      0.74479500000E-01  0.20873100000E-01 -0.10386100000E-01  0.27580000000E-02
      32.129000000      0.87870000000E-03  0.47449960000     -0.30401350000      0.10168030000    
      16.037000000      0.15755000000E-02  0.52149070000     -0.49331780000      0.17041320000    
      7.7849000000     -0.76020000000E-03  0.13480010000      0.16089000000E-01 -0.62220000000E-02
      3.7247000000      0.32110000000E-03  0.36614000000E-02  0.71466860000     -0.34525700000    
      1.7583000000     -0.15860000000E-03  0.18840000000E-02  0.49047950000     -0.42348400000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.58331000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.27856000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.11829000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.44270000000E-01   1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      26607.000000      0.61900000000E-04 -0.24800000000E-04  0.64000000000E-05
      6298.2000000      0.54990000000E-03 -0.22120000000E-03  0.57200000000E-04
      2045.2000000      0.31620000000E-02 -0.12736000000E-02  0.32970000000E-03
      782.16000000      0.13797900000E-01 -0.56179000000E-02  0.14562000000E-02
      331.63000000      0.47981200000E-01 -0.19860000000E-01  0.51591000000E-02
      151.11000000      0.13157100000     -0.56553100000E-01  0.14761700000E-01
      72.392000000      0.26858610000     -0.12094790000      0.31769400000E-01
      35.862000000      0.36834730000     -0.17730980000      0.47068000000E-01
      18.134000000      0.27113630000     -0.92147200000E-01  0.22387100000E-01
      9.0430000000      0.76222200000E-01  0.21876830000     -0.72025400000E-01
      4.4500000000      0.46749000000E-02  0.48546700000     -0.16264290000    
      2.1661000000      0.12565000000E-02  0.37219700000     -0.14965030000    
     0.99628000000     -0.23570000000E-03  0.77690700000E-01  0.10645170000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.45443000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.19404000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.78997000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.30513000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1289.6000000      0.11900000000E-03
      389.75000000      0.11551000000E-02
      151.76000000      0.67648000000E-02
      67.223000000      0.27301700000E-01
      31.913000000      0.80929800000E-01
      15.857000000      0.17940110000    
      8.0545000000      0.28400860000    
      4.0887000000      0.32667970000    
      2.0556000000      0.25849000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.99509000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.42313000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.17790000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.82900000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.34070000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.82570000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.17480000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.64910000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.31100000000       1.0000000000    
   })
 ]
%
% BASIS SET: (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f,1g)
 krypton: "aug-cc-pVQZ": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      18226108.000      0.32000000000E-05 -0.10000000000E-05  0.40000000000E-06 -0.10000000000E-06
      2728802.5000      0.25200000000E-04 -0.79000000000E-05  0.32000000000E-05 -0.10000000000E-05
      620997.71000      0.13280000000E-03 -0.41800000000E-04  0.16800000000E-04 -0.53000000000E-05
      175899.58000      0.56070000000E-03 -0.17660000000E-03  0.70900000000E-04 -0.22600000000E-04
      57387.497000      0.20401000000E-02 -0.64340000000E-03  0.25820000000E-03 -0.82300000000E-04
      20717.181000      0.66235000000E-02 -0.20999000000E-02  0.84330000000E-03 -0.26840000000E-03
      8078.8899000      0.19499600000E-01 -0.62453000000E-02  0.25115000000E-02 -0.80140000000E-03
      3349.5170000      0.51936400000E-01 -0.17080400000E-01  0.68921000000E-02 -0.21937000000E-02
      1459.7812000      0.12211660000     -0.42381500000E-01  0.17222000000E-01 -0.55074000000E-02
      662.89391000      0.23836530000     -0.92867900000E-01  0.38315900000E-01 -0.12226600000E-01
      311.39215000      0.34070510000     -0.16573900000      0.70543800000E-01 -0.22761700000E-01
      149.93751000      0.27928550000     -0.19550880000      0.88071700000E-01 -0.28360600000E-01
      72.498249000      0.84099200000E-01 -0.16409000000E-02  0.63280000000E-03 -0.75650000000E-03
      35.569354000      0.25042000000E-02  0.45300710000     -0.28810650000      0.10013650000    
      17.766633000      0.13574000000E-02  0.53707510000     -0.50497970000      0.18153320000    
      8.7123830000     -0.65910000000E-03  0.15289710000     -0.26777300000E-01  0.11186700000E-01
      4.1449710000      0.27010000000E-03  0.57411000000E-02  0.70987180000     -0.35758430000    
      1.9696490000     -0.14360000000E-03  0.17414000000E-02  0.51580200000     -0.45723050000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.67995200000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.32450200000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.13744100000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.50388000000E-01   1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      28600.831000      0.60500000000E-04 -0.24600000000E-04  0.67000000000E-05
      6770.9912000      0.53780000000E-03 -0.21920000000E-03  0.59600000000E-04
      2199.0489000      0.30934000000E-02 -0.12628000000E-02  0.34320000000E-03
      841.17957000      0.13515000000E-01 -0.55756000000E-02  0.15190000000E-02
      356.76633000      0.47095900000E-01 -0.19754600000E-01  0.53881000000E-02
      162.63620000      0.12962000000     -0.56448800000E-01  0.15493500000E-01
      77.966035000      0.26611080000     -0.12149230000      0.33517600000E-01
      38.661489000      0.36780580000     -0.17949070000      0.50191100000E-01
      19.576791000      0.27403720000     -0.96231400000E-01  0.24455000000E-01
      9.7917610000      0.78711300000E-01  0.21631900000     -0.75295300000E-01
      4.8353830000      0.49842000000E-02  0.48997210000     -0.17605340000    
      2.3681250000      0.12267000000E-02  0.37267580000     -0.15707240000    
      1.0899960000     -0.24480000000E-03  0.75008800000E-01  0.13045790000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.50458800000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.21845500000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.89959000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.34457000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1437.7792000      0.11080000000E-03
      434.26846000      0.10828000000E-02
      168.92699000      0.64065000000E-02
      74.777535000      0.26237900000E-01
      35.516024000      0.78823500000E-01
      17.671051000      0.17706770000    
      9.0046110000      0.28396220000    
      4.5947730000      0.32947020000    
      2.3264860000      0.25890010000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.1332470000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.48130700000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.20530000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.10390000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.41300000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.95570000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.22560000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.73950000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.35900000000       1.0000000000    
   })
 ]
)
mpqc-2.3.1/lib/basis/aug-cc-pvtz.kv0000644001335200001440000015577210043114674016424 0ustar  cljanssusers%BASIS "aug-cc-pVTZ" CARTESIAN
basis:(
%Elements                             References
%--------                             ----------
% H     : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
% He    : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
%Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
%Na - Mg: D.E. Woon and T.H. Dunning, Jr.  (to be published)
%Al - Ar: D.E. Woon and T.H. Dunning, Jr.  J. Chem. Phys. 98, 1358 (1993).
%Ca     : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
%Elements                             References
%--------                             ---------
% H    :  T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
% He   :  D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
% B - F:  R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96,
%         6769 (1992).
%Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
%
%
% BASIS SET: (5s,2p,1d) -> [3s,2p,1d]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
 hydrogen: "aug-cc-pVTZ": [
  (type: [am = s]
   {exp coef:0} = {
      33.870000000      0.60680000000E-02
      5.0950000000      0.45308000000E-01
      1.1590000000      0.20282200000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.32580000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.10270000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.25260000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.4070000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.38800000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.10200000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.0570000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.24700000000       1.0000000000    
   })
 ]
%
% BASIS SET: (6s,2p,1d) -> [3s,2p,1d]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
 helium: "aug-cc-pVTZ": [
  (type: [am = s]
   {exp coef:0} = {
      234.00000000      0.25870000000E-02
      35.160000000      0.19533000000E-01
      7.9890000000      0.90998000000E-01
      2.2120000000      0.27205000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.66690000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.20890000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.51380000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      3.0440000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.75800000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.19930000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.9650000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.45920000000       1.0000000000    
   })
 ]
%
% BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
 boron: "aug-cc-pVTZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      5473.0000000      0.55500000000E-03 -0.11200000000E-03
      820.90000000      0.42910000000E-02 -0.86800000000E-03
      186.80000000      0.21949000000E-01 -0.44840000000E-02
      52.830000000      0.84441000000E-01 -0.17683000000E-01
      17.080000000      0.23855700000     -0.53639000000E-01
      5.9990000000      0.43507200000     -0.11900500000    
      2.2080000000      0.34195500000     -0.16582400000    
     0.24150000000     -0.95450000000E-02  0.59598100000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.58790000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.86100000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.29140000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      12.050000000      0.13118000000E-01
      2.6130000000      0.79896000000E-01
     0.74750000000      0.27727500000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.23850000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.76980000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.20960000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.66100000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.19900000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.60400000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.49000000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.16300000000       1.0000000000    
   })
 ]
%
% BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
 carbon: "aug-cc-pVTZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      8236.0000000      0.53100000000E-03 -0.11300000000E-03
      1235.0000000      0.41080000000E-02 -0.87800000000E-03
      280.80000000      0.21087000000E-01 -0.45400000000E-02
      79.270000000      0.81853000000E-01 -0.18133000000E-01
      25.590000000      0.23481700000     -0.55760000000E-01
      8.9970000000      0.43440100000     -0.12689500000    
      3.3190000000      0.34612900000     -0.17035200000    
     0.36430000000     -0.89830000000E-02  0.59868400000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.90590000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.12850000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.44020000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      18.710000000      0.14031000000E-01
      4.1330000000      0.86866000000E-01
      1.2000000000      0.29021600000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.38270000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.12090000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.35690000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.0970000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.31800000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.10000000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.76100000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.26800000000       1.0000000000    
   })
 ]
%
% BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
 nitrogen: "aug-cc-pVTZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      11420.000000      0.52300000000E-03 -0.11500000000E-03
      1712.0000000      0.40450000000E-02 -0.89500000000E-03
      389.30000000      0.20775000000E-01 -0.46240000000E-02
      110.00000000      0.80727000000E-01 -0.18528000000E-01
      35.570000000      0.23307400000     -0.57339000000E-01
      12.540000000      0.43350100000     -0.13207600000    
      4.6440000000      0.34747200000     -0.17251000000    
     0.51180000000     -0.85080000000E-02  0.59994400000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.2930000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.17870000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.57600000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      26.630000000      0.14670000000E-01
      5.9480000000      0.91764000000E-01
      1.7420000000      0.29868300000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.55500000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.17250000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.49100000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.6540000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.46900000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.15100000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.0930000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.36400000000       1.0000000000    
   })
 ]
%
% BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
 oxygen: "aug-cc-pVTZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      15330.000000      0.50800000000E-03 -0.11500000000E-03
      2299.0000000      0.39290000000E-02 -0.89500000000E-03
      522.40000000      0.20243000000E-01 -0.46360000000E-02
      147.30000000      0.79181000000E-01 -0.18724000000E-01
      47.550000000      0.23068700000     -0.58463000000E-01
      16.760000000      0.43311800000     -0.13646300000    
      6.2070000000      0.35026000000     -0.17574000000    
     0.68820000000     -0.81540000000E-02  0.60341800000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.7520000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.23840000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.73760000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      34.460000000      0.15928000000E-01
      7.7490000000      0.99740000000E-01
      2.2800000000      0.31049200000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.71560000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.21400000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.59740000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.3140000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.64500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.21400000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.4280000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.50000000000       1.0000000000    
   })
 ]
%
% BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
 fluorine: "aug-cc-pVTZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      19500.000000      0.50700000000E-03 -0.11700000000E-03
      2923.0000000      0.39230000000E-02 -0.91200000000E-03
      664.50000000      0.20200000000E-01 -0.47170000000E-02
      187.50000000      0.79010000000E-01 -0.19086000000E-01
      60.620000000      0.23043900000     -0.59655000000E-01
      21.420000000      0.43287200000     -0.14001000000    
      7.9500000000      0.34996400000     -0.17678200000    
     0.88150000000     -0.78920000000E-02  0.60504300000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.2570000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.30410000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.91580000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      43.880000000      0.16665000000E-01
      9.9260000000      0.10447200000    
      2.9300000000      0.31726000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.91320000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.26720000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.73610000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      3.1070000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.85500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.29200000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.9170000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.72400000000       1.0000000000    
   })
 ]
%
% BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
 neon: "aug-cc-pVTZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      24350.000000      0.50200000000E-03 -0.11800000000E-03
      3650.0000000      0.38810000000E-02 -0.91500000000E-03
      829.60000000      0.19997000000E-01 -0.47370000000E-02
      234.00000000      0.78418000000E-01 -0.19233000000E-01
      75.610000000      0.22967600000     -0.60369000000E-01
      26.730000000      0.43272200000     -0.14250800000    
      9.9270000000      0.35064200000     -0.17771000000    
      1.1020000000     -0.76450000000E-02  0.60583600000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.8360000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.37820000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.11330000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      54.700000000      0.17151000000E-01
      12.430000000      0.10765600000    
      3.6790000000      0.32168100000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.1430000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.33000000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.91750000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      4.0140000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.0960000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.38600000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      2.5440000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.0840000000       1.0000000000    
   })
 ]
%
% BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
 aluminum: "aug-cc-pVTZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      205500.00000      0.67883600000E-04 -0.17637700000E-04  0.40731500000E-05
      30780.000000      0.52714900000E-03 -0.13719500000E-03  0.31656600000E-04
      7006.0000000      0.27620300000E-02 -0.71891000000E-03  0.16611600000E-03
      1985.0000000      0.11472800000E-01 -0.30114600000E-02  0.69499200000E-03
      649.10000000      0.39818800000E-01 -0.10601400000E-01  0.24551100000E-02
      235.00000000      0.11504000000     -0.32134500000E-01  0.74459800000E-02
      91.620000000      0.26088700000     -0.80315600000E-01  0.18825300000E-01
      37.670000000      0.39638600000     -0.15679400000      0.37277200000E-01
      15.910000000      0.28459700000     -0.16837600000      0.41949600000E-01
      5.8500000000      0.44458300000E-01  0.12687900000     -0.35437500000E-01
      2.5420000000     -0.48983800000E-02  0.56149400000     -0.17513200000    
      1.0570000000      0.26125300000E-02  0.43661300000     -0.27620300000    
     0.14550000000      0.72206800000E-03 -0.11456300000E-01  0.65280900000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.29310000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.56500000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.22100000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      444.40000000      0.16278600000E-02 -0.28634100000E-03
      105.10000000      0.13068700000E-01 -0.24230800000E-02
      33.470000000      0.61234100000E-01 -0.10865800000E-01
      12.330000000      0.18787000000     -0.36430700000E-01
      4.8690000000      0.36045200000     -0.64107400000E-01
      1.9610000000      0.40845400000     -0.97223900000E-01
     0.18880000000      0.97651400000E-02  0.50344800000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.78340000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.55570000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.14600000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.10900000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.33300000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.35600000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.24400000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.85800000000E-01   1.0000000000    
   })
 ]
%
% BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
 silicon: "aug-cc-pVTZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      254900.00000      0.62510100000E-04 -0.16637000000E-04  0.42625700000E-05
      38190.000000      0.48555300000E-03 -0.12931000000E-03  0.33106200000E-04
      8690.0000000      0.25451600000E-02 -0.67882800000E-03  0.17401500000E-03
      2462.0000000      0.10586600000E-01 -0.28411700000E-02  0.72757400000E-03
      804.80000000      0.36878700000E-01 -0.10055100000E-01  0.25833300000E-02
      291.30000000      0.10747900000     -0.30577400000E-01  0.78635400000E-02
      113.60000000      0.24793600000     -0.77725600000E-01  0.20215500000E-01
      46.750000000      0.39092700000     -0.15423600000      0.40732000000E-01
      19.820000000      0.30202600000     -0.18036800000      0.49935800000E-01
      7.7080000000      0.55923600000E-01  0.79821800000E-01 -0.24939600000E-01
      3.3400000000     -0.40240600000E-02  0.54744100000     -0.19035000000    
      1.4020000000      0.25803000000E-02  0.48011900000     -0.31835000000    
     0.20700000000      0.60793000000E-03 -0.10699600000E-01  0.68118000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.43870000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.79440000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.33000000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      481.50000000      0.19204500000E-02 -0.40522000000E-03
      113.90000000      0.15355200000E-01 -0.33589600000E-02
      36.230000000      0.71399100000E-01 -0.15286000000E-01
      13.340000000      0.21305200000     -0.48921800000E-01
      5.2520000000      0.39035400000     -0.85500800000E-01
      2.1200000000      0.39372100000     -0.11213700000    
     0.25280000000      0.39563000000E-02  0.55191900000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.85610000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.78890000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.23700000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.15900000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.48100000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.55600000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.33600000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.12500000000       1.0000000000    
   })
 ]
%
% BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
 phosphorus: "aug-cc-pVTZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      312400.00000      0.57696000000E-04 -0.15670900000E-04  0.43063100000E-05
      46800.000000      0.44829600000E-03 -0.12172400000E-03  0.33419400000E-04
      10650.000000      0.23493900000E-02 -0.63967200000E-03  0.17588500000E-03
      3018.0000000      0.97826500000E-02 -0.26742600000E-02  0.73434000000E-03
      986.80000000      0.34146700000E-01 -0.94983100000E-02  0.26177500000E-02
      357.40000000      0.10020400000     -0.28934900000E-01  0.79785200000E-02
      139.60000000      0.23437200000     -0.74512100000E-01  0.20794000000E-01
      57.630000000      0.38243400000     -0.14993800000      0.42444600000E-01
      24.600000000      0.31808800000     -0.18946700000      0.56343600000E-01
      10.120000000      0.70778800000E-01  0.36327000000E-01 -0.12735800000E-01
      4.2830000000     -0.18179900000E-02  0.52881600000     -0.19649500000    
      1.8050000000      0.21618000000E-02  0.51911500000     -0.35355500000    
     0.27820000000      0.43229700000E-03 -0.92569500000E-02  0.70091200000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.61580000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.10550000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.40900000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      504.90000000      0.23372800000E-02 -0.55523600000E-03
      119.40000000      0.18541000000E-01 -0.44591300000E-02
      37.960000000      0.84969300000E-01 -0.20635000000E-01
      13.950000000      0.24461500000     -0.61769400000E-01
      5.4570000000      0.42276600000     -0.10892400000    
      2.1770000000      0.36843900000     -0.10559900000    
     0.28770000000     -0.37900500000E-02  0.57698100000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.80100000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.97140000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.30700000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.21600000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.65200000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.77500000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.45200000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.16500000000       1.0000000000    
   })
 ]
%
% BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
 sulfur: "aug-cc-pVTZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      374100.00000      0.54214000000E-04 -0.14983700000E-04  0.43506600000E-05
      56050.000000      0.42085500000E-03 -0.11619800000E-03  0.33714000000E-04
      12760.000000      0.22069800000E-02 -0.61158300000E-03  0.17767400000E-03
      3615.0000000      0.91925800000E-02 -0.25537000000E-02  0.74111600000E-03
      1183.0000000      0.32112300000E-01 -0.90870800000E-02  0.26459100000E-02
      428.80000000      0.94668300000E-01 -0.27704500000E-01  0.80748700000E-02
      167.80000000      0.22363000000     -0.72002000000E-01  0.21227600000E-01
      69.470000000      0.37439300000     -0.14643900000      0.43832300000E-01
      29.840000000      0.32910800000     -0.19515000000      0.61271600000E-01
      12.720000000      0.84703800000E-01  0.81919300000E-02 -0.36151000000E-02
      5.2440000000      0.44085100000E-03  0.51660100000     -0.20451000000    
      2.2190000000      0.16482700000E-02  0.54217800000     -0.38187100000    
     0.34900000000      0.30130600000E-03 -0.91807200000E-02  0.71414700000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.77670000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.13220000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.49700000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      574.40000000      0.24226400000E-02 -0.62010200000E-03
      135.80000000      0.19279600000E-01 -0.49388200000E-02
      43.190000000      0.88540100000E-01 -0.23264700000E-01
      15.870000000      0.25465400000     -0.68519500000E-01
      6.2080000000      0.43398400000     -0.12389600000    
      2.4830000000      0.35495300000     -0.96949900000E-01
     0.32290000000     -0.50297700000E-02  0.56939400000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.86880000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.10980000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.35100000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.26900000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.81900000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.10100000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.55700000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.21800000000       1.0000000000    
   })
 ]
%
% BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
 chlorine: "aug-cc-pVTZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      456100.00000      0.49297000000E-04 -0.13830400000E-04  0.41854600000E-05
      68330.000000      0.38302900000E-03 -0.10727900000E-03  0.32439500000E-04
      15550.000000      0.20085400000E-02 -0.56508300000E-03  0.17110500000E-03
      4405.0000000      0.83855800000E-02 -0.23613500000E-02  0.71417600000E-03
      1439.0000000      0.29470300000E-01 -0.84588600000E-02  0.25670500000E-02
      520.40000000      0.87832500000E-01 -0.25963800000E-01  0.78855200000E-02
      203.10000000      0.21147300000     -0.68636200000E-01  0.21086700000E-01
      83.960000000      0.36536400000     -0.14187400000      0.44226400000E-01
      36.200000000      0.34088400000     -0.19931900000      0.65167000000E-01
      15.830000000      0.10213300000     -0.19566200000E-01  0.60301200000E-02
      6.3340000000      0.31167500000E-02  0.49974100000     -0.20649500000    
      2.6940000000      0.10575100000E-02  0.56373600000     -0.40587100000    
     0.43130000000      0.15613600000E-03 -0.83509100000E-02  0.72566100000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.97680000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.16250000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.59100000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      663.30000000      0.24044800000E-02 -0.65214500000E-03
      156.80000000      0.19214800000E-01 -0.51944500000E-02
      49.980000000      0.88509700000E-01 -0.24693800000E-01
      18.420000000      0.25602000000     -0.72816700000E-01
      7.2400000000      0.43692700000     -0.13403000000    
      2.9220000000      0.35033400000     -0.94774200000E-01
     0.38180000000     -0.45842300000E-02  0.56466700000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.0220000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.13010000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.41900000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.0460000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.34400000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.13500000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.70600000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.31200000000       1.0000000000    
   })
 ]
%
% BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
 argon: "aug-cc-pVTZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      545000.00000      0.45582800000E-04 -0.12955100000E-04  0.40499000000E-05
      81640.000000      0.35410800000E-03 -0.10042800000E-03  0.31369100000E-04
      18580.000000      0.18579700000E-02 -0.52958300000E-03  0.16564600000E-03
      5261.0000000      0.77685100000E-02 -0.22139600000E-02  0.69166200000E-03
      1717.0000000      0.27423200000E-01 -0.79684500000E-02  0.24979000000E-02
      619.90000000      0.82383600000E-01 -0.24580300000E-01  0.77107400000E-02
      241.60000000      0.20123000000     -0.65779800000E-01  0.20871400000E-01
      99.790000000      0.35678100000     -0.13794200000      0.44396500000E-01
      43.150000000      0.34956300000     -0.20163000000      0.68022400000E-01
      19.140000000      0.11826600000     -0.41283400000E-01  0.14135000000E-01
      7.4880000000      0.56019000000E-02  0.48468000000     -0.20748900000    
      3.2050000000      0.48347300000E-03  0.57922400000     -0.42504500000    
     0.52040000000      0.29202500000E-04 -0.72755300000E-02  0.73362700000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.1960000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.19540000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.68500000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      761.80000000      0.23697600000E-02 -0.66721100000E-03
      180.20000000      0.19019900000E-01 -0.53271700000E-02
      57.500000000      0.88080700000E-01 -0.25549400000E-01
      21.240000000      0.25637700000     -0.75719700000E-01
      8.3880000000      0.43871100000     -0.14113300000    
      3.4160000000      0.34756900000     -0.93276800000E-01
     0.45230000000     -0.52388200000E-02  0.56245000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.2060000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.15450000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.48700000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.41000000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.2540000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.16900000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.89000000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.40600000000       1.0000000000    
   })
 ]
%
% BASIS SET: (20s,13p,9d,1f) -> [6s,5p,3d,1f]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
 gallium: "aug-cc-pVTZ": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      6558157.3000      0.80000000000E-05 -0.25000000000E-05  0.90000000000E-06  0.20000000000E-06
      982025.34000      0.62200000000E-04 -0.19300000000E-04  0.74000000000E-05  0.17000000000E-05
      223467.69000      0.32700000000E-03 -0.10140000000E-03  0.38700000000E-04  0.90000000000E-05
      63288.291000      0.13794000000E-02 -0.42810000000E-03  0.16330000000E-03  0.38000000000E-04
      20642.940000      0.49993000000E-02 -0.15582000000E-02  0.59440000000E-03  0.13820000000E-03
      7450.5224000      0.16060500000E-01 -0.50469000000E-02  0.19292000000E-02  0.44890000000E-03
      2905.0744000      0.46012400000E-01 -0.14805600000E-01  0.56689000000E-02  0.13188000000E-02
      1204.2100000      0.11522240000     -0.38948200000E-01  0.15028200000E-01  0.35016000000E-02
      524.30454000      0.23739210000     -0.89683200000E-01  0.35022200000E-01  0.81673000000E-02
      237.46563000      0.35319890000     -0.16640760000      0.67113500000E-01  0.15733800000E-01
      110.57866000      0.29155000000     -0.20040100000      0.85015600000E-01  0.20028400000E-01
      51.374624000      0.81212900000E-01  0.11494300000E-01 -0.47212000000E-02 -0.10136000000E-02
      24.440846000      0.76550000000E-03  0.49581340000     -0.30167370000     -0.75016200000E-01
      11.768591000      0.16124000000E-02  0.52955500000     -0.48254890000     -0.12579800000    
      5.3421190000     -0.75300000000E-03  0.11101850000      0.89169500000E-01  0.30085700000E-01
      2.4950360000      0.31340000000E-03 -0.70000000000E-03  0.72878300000      0.24881690000    
      1.0987730000     -0.13060000000E-03  0.22283000000E-02  0.42885420000      0.28437060000    
     0.26018000000      0.51300000000E-04 -0.50140000000E-03  0.20724900000E-01 -0.31105940000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.12707900000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.54408000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.14398000000E-01   1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      8050.1674000      0.31690000000E-03 -0.12030000000E-03  0.20000000000E-04
      1907.5361000      0.27648000000E-02 -0.10492000000E-02  0.16890000000E-03
      618.62746000      0.15120400000E-01 -0.58102000000E-02  0.96680000000E-03
      235.32417000      0.59958300000E-01 -0.23434500000E-01  0.37797000000E-02
      98.899646000      0.17331200000     -0.70827000000E-01  0.11908200000E-01
      44.248215000      0.34108200000     -0.14655110000      0.23569300000E-01
      20.617429000      0.38969670000     -0.17696600000      0.31423300000E-01
      9.7805160000      0.18398170000      0.36382100000E-01 -0.13618800000E-01
      4.4412380000      0.21889600000E-01  0.42328480000     -0.73400300000E-01
      1.9640450000      0.11608000000E-02  0.49525860000     -0.12647850000    
     0.83357800000      0.27350000000E-03  0.17974280000      0.15857900000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.19344500000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.56117000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.19300000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      244.14741000      0.20270000000E-02
      73.067595000      0.16508800000E-01
      27.592081000      0.70382300000E-01
      11.546518000      0.19114300000    
      5.0486280000      0.32540920000    
      2.1784650000      0.36781990000    
     0.90025300000      0.27446850000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.33732700000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.11690000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.38700000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.28810000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.98000000000E-01   1.0000000000    
   })
 ]
%
% BASIS SET: (20s,13p,9d,1f) -> [6s,5p,3d,1f]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
 germanium: "aug-cc-pVTZ": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      7447966.8000      0.74000000000E-05 -0.23000000000E-05  0.90000000000E-06 -0.20000000000E-06
      1115318.2000      0.57400000000E-04 -0.17900000000E-04  0.69000000000E-05 -0.18000000000E-05
      253842.65000      0.30190000000E-03 -0.94000000000E-04  0.36200000000E-04 -0.93000000000E-05
      71915.285000      0.12733000000E-02 -0.39640000000E-03  0.15280000000E-03 -0.39200000000E-04
      23470.181000      0.46123000000E-02 -0.14425000000E-02  0.55630000000E-03 -0.14260000000E-03
      8477.4918000      0.14821400000E-01 -0.46675000000E-02  0.18018000000E-02 -0.46210000000E-03
      3308.3908000      0.42553600000E-01 -0.13715300000E-01  0.53085000000E-02 -0.13614000000E-02
      1372.6054000      0.10730550000     -0.36179700000E-01  0.14087700000E-01 -0.36175000000E-02
      598.22007000      0.22451780000     -0.84167900000E-01  0.33201300000E-01 -0.85359000000E-02
      271.38602000      0.34531310000     -0.15887670000      0.64462100000E-01 -0.16650600000E-01
      126.97795000      0.30452610000     -0.20338070000      0.86954000000E-01 -0.22591100000E-01
      60.222065000      0.99067000000E-01 -0.25141000000E-01  0.11874500000E-01 -0.32147000000E-02
      28.018582000      0.41317000000E-02  0.45751520000     -0.27245340000      0.74499800000E-01
      13.517522000      0.10347000000E-02  0.55719390000     -0.50014520000      0.14403330000    
      6.3094060000     -0.48560000000E-03  0.13970550000      0.10855400000E-01 -0.80815000000E-02
      2.9045340000      0.18050000000E-03  0.22645000000E-02  0.72164690000     -0.27041630000    
      1.2875560000     -0.91200000000E-04  0.20927000000E-02  0.48052130000     -0.34016070000    
     0.16773200000     -0.26600000000E-04  0.32810000000E-03 -0.10229700000E-01  0.61906570000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.33655200000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.71069000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.27370000000E-01   1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      6979.5982000      0.45690000000E-03 -0.17560000000E-03  0.34800000000E-04
      1654.1648000      0.39562000000E-02 -0.15305000000E-02  0.30140000000E-03
      536.02865000      0.21314300000E-01 -0.83145000000E-02  0.16487000000E-02
      203.53713000      0.81871500000E-01 -0.32871800000E-01  0.64982000000E-02
      85.237530000      0.22237320000     -0.93166100000E-01  0.18638300000E-01
      37.841962000      0.39056590000     -0.17555420000      0.35061300000E-01
      17.406512000      0.35604150000     -0.14679120000      0.29589200000E-01
      7.8814920000      0.10703120000      0.18629340000     -0.47245800000E-01
      3.5332130000      0.36941000000E-02  0.52648620000     -0.12498470000    
      1.5214730000      0.19219000000E-02  0.39708590000     -0.12108010000    
     0.19909300000      0.19170000000E-03 -0.33478000000E-02  0.57547300000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.56270400000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.67031000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.21368000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      282.23911000      0.18275000000E-02
      84.549957000      0.15154500000E-01
      32.073656000      0.66046000000E-01
      13.497495000      0.18394700000    
      5.9585500000      0.32278720000    
      2.6107880000      0.37294590000    
      1.1039870000      0.27517300000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.42404900000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.15200000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.52800000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.34580000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.13230000000       1.0000000000    
   })
 ]
%
% BASIS SET: (20s,13p,9d,1f) -> [6s,5p,3d,1f]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
 arsenic: "aug-cc-pVTZ": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      8482339.6000      0.68000000000E-05 -0.21000000000E-05  0.80000000000E-06 -0.20000000000E-06
      1270150.9000      0.52800000000E-04 -0.16500000000E-04  0.64000000000E-05 -0.18000000000E-05
      289056.96000      0.27740000000E-03 -0.86600000000E-04  0.33700000000E-04 -0.93000000000E-05
      81879.849000      0.11702000000E-02 -0.36530000000E-03  0.14230000000E-03 -0.39200000000E-04
      26716.564000      0.42421000000E-02 -0.13309000000E-02  0.51880000000E-03 -0.14290000000E-03
      9647.5842000      0.13655700000E-01 -0.43093000000E-02  0.16802000000E-02 -0.46290000000E-03
      3764.1195000      0.39339900000E-01 -0.12697300000E-01  0.49677000000E-02 -0.13687000000E-02
      1561.5656000      0.99929200000E-01 -0.33616000000E-01  0.13211500000E-01 -0.36440000000E-02
      680.81467000      0.21215550000     -0.78947000000E-01  0.31456600000E-01 -0.86884000000E-02
      309.24119000      0.33638660000     -0.15144580000      0.61844600000E-01 -0.17155600000E-01
      145.25736000      0.31551250000     -0.20420140000      0.87956600000E-01 -0.24551400000E-01
      69.739048000      0.11813120000     -0.55736700000E-01  0.25754800000E-01 -0.73524000000E-02
      31.770325000      0.80076000000E-02  0.41876070000     -0.24554590000      0.72008700000E-01
      15.391757000      0.32930000000E-03  0.57587620000     -0.50905720000      0.15762540000    
      7.3415260000     -0.15230000000E-03  0.16968420000     -0.55574900000E-01  0.14207400000E-01
      3.3237160000      0.24700000000E-04  0.60662000000E-02  0.70837960000     -0.28515930000    
      1.4858670000     -0.36600000000E-04  0.17605000000E-02  0.52310270000     -0.38853470000    
     0.21150000000     -0.94000000000E-05  0.23160000000E-03 -0.11117600000E-01  0.64953370000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.42108600000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.88974000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.33407000000E-01   1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      7423.8614000      0.45990000000E-03 -0.17940000000E-03  0.39900000000E-04
      1759.5166000      0.39823000000E-02 -0.15641000000E-02  0.34880000000E-03
      570.22916000      0.21463800000E-01 -0.84999000000E-02  0.18953000000E-02
      216.57997000      0.82461700000E-01 -0.33632700000E-01  0.75325000000E-02
      90.734252000      0.22389020000     -0.95322800000E-01  0.21431500000E-01
      40.308791000      0.39207040000     -0.17936260000      0.40780700000E-01
      18.555502000      0.35422380000     -0.14666820000      0.32524900000E-01
      8.3965430000      0.10486410000      0.19660160000     -0.54883200000E-01
      3.7673670000      0.33664000000E-02  0.53720880000     -0.15119220000    
      1.6297010000      0.18495000000E-02  0.38573610000     -0.12490110000    
     0.22250300000      0.22970000000E-03 -0.54006000000E-02  0.58552930000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.56826300000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.80405000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.26799000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      321.01961000      0.16840000000E-02
      96.249305000      0.14158600000E-01
      36.644963000      0.62825900000E-01
      15.493965000      0.17849930000    
      6.8911380000      0.32094520000    
      3.0548310000      0.37735150000    
      1.3142410000      0.27502310000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.51343000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.18770000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.70000000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.41580000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.16900000000       1.0000000000    
   })
 ]
%
% BASIS SET: (20s,13p,9d,1f) -> [6s,5p,3d,1f]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
 selenium: "aug-cc-pVTZ": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      9563600.0000      0.63000000000E-05 -0.20000000000E-05  0.80000000000E-06 -0.20000000000E-06
      1432100.0000      0.48900000000E-04 -0.15300000000E-04  0.60000000000E-05 -0.18000000000E-05
      325910.00000      0.25740000000E-03 -0.80600000000E-04  0.31700000000E-04 -0.93000000000E-05
      92312.000000      0.10861000000E-02 -0.34000000000E-03  0.13370000000E-03 -0.39100000000E-04
      30116.000000      0.39399000000E-02 -0.12397000000E-02  0.48830000000E-03 -0.14280000000E-03
      10872.000000      0.12704100000E-01 -0.40177000000E-02  0.15821000000E-02 -0.46270000000E-03
      4240.1000000      0.36715600000E-01 -0.11867200000E-01  0.46919000000E-02 -0.13722000000E-02
      1758.4000000      0.93867200000E-01 -0.31534000000E-01  0.12509800000E-01 -0.36628000000E-02
      766.59000000      0.20176770000     -0.74643900000E-01  0.30038100000E-01 -0.88061000000E-02
      348.43000000      0.32805400000     -0.14521790000      0.59727100000E-01 -0.17586700000E-01
      164.03000000      0.32383340000     -0.20384410000      0.88469600000E-01 -0.26207400000E-01
      79.142000000      0.13523370000     -0.78871100000E-01  0.36392000000E-01 -0.10996400000E-01
      35.524000000      0.11707500000E-01  0.38458250000     -0.22353290000      0.69569700000E-01
      17.305000000     -0.34360000000E-03  0.58652700000     -0.51224620000      0.16839470000    
      8.3784000000      0.16650000000E-03  0.19735910000     -0.10842240000      0.34616000000E-01
      3.7405000000     -0.11880000000E-03  0.10010200000E-01  0.69363720000     -0.29787020000    
      1.6890000000      0.20400000000E-04  0.13160000000E-02  0.55587110000     -0.43225690000    
     0.25520000000      0.83000000000E-05  0.11090000000E-03 -0.11383200000E-01  0.67572170000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.50927000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.10651000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.39201000000E-01   1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      8004.3000000      0.45050000000E-03 -0.17830000000E-03  0.43000000000E-04
      1896.9000000      0.39049000000E-02 -0.15554000000E-02  0.37700000000E-03
      614.71000000      0.21090100000E-01 -0.84727000000E-02  0.20465000000E-02
      233.50000000      0.81292000000E-01 -0.33624500000E-01  0.81899000000E-02
      97.856000000      0.22178410000     -0.95826700000E-01  0.23335600000E-01
      43.514000000      0.39072700000     -0.18139070000      0.44981300000E-01
      20.063000000      0.35597140000     -0.15031520000      0.35747500000E-01
      9.1127000000      0.10732720000      0.19482630000     -0.58686600000E-01
      4.1063000000      0.36985000000E-02  0.54155540000     -0.17095730000    
      1.7949000000      0.18032000000E-02  0.38372990000     -0.12935830000    
     0.24615000000      0.22080000000E-03 -0.50132000000E-02  0.57780690000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.62432000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.88917000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.30251000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      361.85000000      0.15655000000E-02
      108.55000000      0.13326200000E-01
      41.433000000      0.60152700000E-01
      17.579000000      0.17402930000    
      7.8627000000      0.31956900000    
      3.5180000000      0.38120290000    
      1.5348000000      0.27460860000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.60813000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.22200000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.83700000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.46200000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.18800000000       1.0000000000    
   })
 ]
%
% BASIS SET: (20s,13p,9d,1f) -> [6s,5p,3d,1f]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
 bromine: "aug-cc-pVTZ": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      10639000.000      0.59000000000E-05 -0.19000000000E-05  0.70000000000E-06 -0.20000000000E-06
      1593400.0000      0.46100000000E-04 -0.14500000000E-04  0.57000000000E-05 -0.18000000000E-05
      362610.00000      0.24220000000E-03 -0.76100000000E-04  0.30300000000E-04 -0.93000000000E-05
      102700.00000      0.10226000000E-02 -0.32100000000E-03  0.12750000000E-03 -0.39100000000E-04
      33501.000000      0.37113000000E-02 -0.11709000000E-02  0.46590000000E-03 -0.14280000000E-03
      12093.000000      0.11978500000E-01 -0.37968000000E-02  0.15096000000E-02 -0.46280000000E-03
      4715.9000000      0.34692700000E-01 -0.11230700000E-01  0.44852000000E-02 -0.13750000000E-02
      1955.6000000      0.89123900000E-01 -0.29927700000E-01  0.11983500000E-01 -0.36784000000E-02
      852.61000000      0.19345570000     -0.71270600000E-01  0.28957100000E-01 -0.88981000000E-02
      387.67000000      0.32090190000     -0.14031360000      0.58156600000E-01 -0.17952900000E-01
      182.68000000      0.32992330000     -0.20307630000      0.88813300000E-01 -0.27573200000E-01
      88.245000000      0.14941210000     -0.96098500000E-01  0.44524400000E-01 -0.14095300000E-01
      39.263000000      0.14993800000E-01  0.35580860000     -0.20603870000      0.67256100000E-01
      19.234000000     -0.91650000000E-03  0.59217920000     -0.51270170000      0.17669280000    
      9.4057000000      0.43800000000E-03  0.22159770000     -0.15093490000      0.52886100000E-01
      4.1601000000     -0.23980000000E-03  0.13764800000E-01  0.67892030000     -0.30759550000    
      1.8995000000      0.73600000000E-04  0.83950000000E-03  0.58176970000     -0.47006580000    
     0.30114000000      0.23900000000E-04 -0.85000000000E-05 -0.11182500000E-01  0.69803410000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.60472000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.12515000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.45593000000E-01   1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      8676.5000000      0.43570000000E-03 -0.17480000000E-03  0.45100000000E-04
      2055.9000000      0.37815000000E-02 -0.15263000000E-02  0.39640000000E-03
      666.23000000      0.20478200000E-01 -0.83399000000E-02  0.21555000000E-02
      253.10000000      0.79283400000E-01 -0.33220300000E-01  0.86720000000E-02
      106.12000000      0.21784730000     -0.95418000000E-01  0.24868000000E-01
      47.242000000      0.38785850000     -0.18240260000      0.48547200000E-01
      21.825000000      0.35943500000     -0.15583080000      0.39615600000E-01
      9.9684000000      0.11219950000      0.18678990000     -0.60574900000E-01
      4.5171000000      0.43874000000E-02  0.54277330000     -0.18716990000    
      1.9982000000      0.17809000000E-02  0.38733090000     -0.13777570000    
     0.28145000000      0.21220000000E-03 -0.43784000000E-02  0.57608960000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.70988000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.10204000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.35142000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      403.83000000      0.14732000000E-02
      121.17000000      0.12672500000E-01
      46.345000000      0.58045100000E-01
      19.721000000      0.17051030000    
      8.8624000000      0.31859580000    
      3.9962000000      0.38450230000    
      1.7636000000      0.27377370000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.70619000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.26390000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.10470000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.55150000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.25800000000       1.0000000000    
   })
 ]
%
% BASIS SET: (20s,13p,9d,1f) -> [6s,5p,3d,1f]
% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
 krypton: "aug-cc-pVTZ": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      11718113.000      0.56000000000E-05 -0.18000000000E-05  0.70000000000E-06 -0.20000000000E-06
      1754604.4000      0.43800000000E-04 -0.13800000000E-04  0.55000000000E-05 -0.18000000000E-05
      399281.32000      0.23050000000E-03 -0.72600000000E-04  0.29200000000E-04 -0.93000000000E-05
      113084.57000      0.97330000000E-03 -0.30630000000E-03  0.12280000000E-03 -0.39100000000E-04
      36885.925000      0.35337000000E-02 -0.11177000000E-02  0.44910000000E-03 -0.14300000000E-03
      13312.209000      0.11416700000E-01 -0.36270000000E-02  0.14557000000E-02 -0.46390000000E-03
      5189.9883000      0.33132500000E-01 -0.10743200000E-01  0.43319000000E-02 -0.13801000000E-02
      2151.6597000      0.85446400000E-01 -0.28699200000E-01  0.11596500000E-01 -0.37001000000E-02
      938.03251000      0.18691240000     -0.68667900000E-01  0.28158500000E-01 -0.89921000000E-02
      426.55732000      0.31497610000     -0.13651550000      0.57033900000E-01 -0.18302100000E-01
      201.06660000      0.33433340000     -0.20224580000      0.89135600000E-01 -0.28755900000E-01
      97.097605000      0.16088100000     -0.10905690000      0.50842100000E-01 -0.16732400000E-01
      42.998724000      0.17843500000E-01  0.33187680000     -0.19210300000      0.65241000000E-01
      21.177075000     -0.13793000000E-02  0.59482500000     -0.51210400000      0.18344220000    
      10.426752000      0.65720000000E-03  0.24248250000     -0.18570070000      0.69218300000E-01
      4.5850080000     -0.33880000000E-03  0.17224100000E-01  0.66541190000     -0.31560340000    
      2.1176030000      0.12110000000E-03  0.36850000000E-03  0.60239250000     -0.50315010000    
     0.34922500000      0.36600000000E-04 -0.11530000000E-03 -0.10645300000E-01  0.71715710000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.70705700000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.14482100000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.51985000000E-01   1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      9366.3090000      0.42310000000E-03 -0.17200000000E-03  0.46600000000E-04
      2219.5543000      0.36743000000E-02 -0.15025000000E-02  0.41000000000E-03
      719.45288000      0.19931200000E-01 -0.82269000000E-02  0.22328000000E-02
      273.46446000      0.77422200000E-01 -0.32856600000E-01  0.90144000000E-02
      114.75225000      0.21403860000     -0.95013500000E-01  0.26011500000E-01
      51.155569000      0.38485560000     -0.18331060000      0.51334000000E-01
      23.682676000      0.36263400000     -0.16121610000      0.43092900000E-01
      10.875484000      0.11708180000      0.17876440000     -0.61504000000E-01
      4.9551310000      0.51210000000E-02  0.54378850000     -0.20034240000    
      2.2172670000      0.17539000000E-02  0.39133870000     -0.14573640000    
     0.32215400000      0.21990000000E-03 -0.47800000000E-02  0.57645810000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.80641000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.11761900000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.40033000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      446.16133000      0.14044000000E-02
      133.96477000      0.12171500000E-01
      51.345907000      0.56391900000E-01
      21.916906000      0.16764300000    
      9.8937250000      0.31773680000    
      4.4925270000      0.38726470000    
      2.0022930000      0.27280060000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.80840900000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.30060000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.12570000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.66220000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.32800000000       1.0000000000    
   })
 ]
)
mpqc-2.3.1/lib/basis/cc-pcv5z.kv0000644001335200001440000006014610043114674015704 0ustar  cljanssusers%BASIS "cc-pCV5Z" CARTESIAN
basis:(
%Elements                             References
%--------                             ----------
%H      : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
%He     : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
%Li     : Unofficial set from D. Feller.
%B  - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
%Na - Mg: Unofficial set from D. Feller.
%Al - Ar: D.E. Woon and T.H. Dunning, Jr.  J. Chem. Phys. 98, 1358 (1993).
%Ca     : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
%Elements                             References
%--------                             ----------
% B - Na: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989) and D. E. Woon and
%         T.H. Dunning, Jr. J. Chem. Phys. 103, 4572 (1995).
%Ca     : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
%
%
% BASIS SET: (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
% AUGMENTING FUNCTIONS: Tight (s,p,d,f,g)
 boron: "cc-pCV5Z": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      68260.000000      0.24000000000E-04 -0.50000000000E-05
      10230.000000      0.18500000000E-03 -0.37000000000E-04
      2328.0000000      0.97000000000E-03 -0.19600000000E-03
      660.40000000      0.40560000000E-02 -0.82400000000E-03
      216.20000000      0.14399000000E-01 -0.29230000000E-02
      78.600000000      0.43901000000E-01 -0.91380000000E-02
      30.980000000      0.11305700000     -0.24105000000E-01
      12.960000000      0.23382500000     -0.54755000000E-01
      5.6590000000      0.35396000000     -0.96943000000E-01
      2.5560000000      0.30154700000     -0.13748500000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.1750000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.42490000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.17120000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.69130000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      6.4110000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      14.521000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      32.890000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      74.496000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      66.440000000      0.83800000000E-03
      15.710000000      0.64090000000E-02
      4.9360000000      0.28081000000E-01
      1.7700000000      0.92152000000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.70080000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.29010000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.12110000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.49730000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      5.1720000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      13.225000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      33.816000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      86.467000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.0100000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.79600000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.31600000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.12500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      7.0660000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      19.721000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      55.042000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.2150000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.52500000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.22700000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      9.9940000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      33.090000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.1240000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.46100000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      24.020000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.83400000000       1.0000000000    
   })
 ]
%
% BASIS SET: (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
% AUGMENTING FUNCTIONS: Tight (s,p,d,f,g)
 carbon: "cc-pCV5Z": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      96770.000000      0.25000000000E-04 -0.50000000000E-05
      14500.000000      0.19000000000E-03 -0.41000000000E-04
      3300.0000000      0.10000000000E-02 -0.21300000000E-03
      935.80000000      0.41830000000E-02 -0.89700000000E-03
      306.20000000      0.14859000000E-01 -0.31870000000E-02
      111.30000000      0.45301000000E-01 -0.99610000000E-02
      43.900000000      0.11650400000     -0.26375000000E-01
      18.400000000      0.24024900000     -0.60001000000E-01
      8.0540000000      0.35879900000     -0.10682500000    
      3.6370000000      0.29394100000     -0.14416600000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.6560000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.63330000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.25450000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.10190000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      9.1850000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      20.795000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      47.080000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      106.58800000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      101.80000000      0.89100000000E-03
      24.040000000      0.69760000000E-02
      7.5710000000      0.31669000000E-01
      2.7320000000      0.10400600000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.0850000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.44960000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.18760000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.76060000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      7.6680000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      19.484000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      49.510000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      125.80400000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      3.1340000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.2330000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.48500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.19100000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      10.009000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      28.065000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      78.695000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      2.0060000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.83800000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.35000000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      11.693000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      41.569000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.7530000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.67800000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      32.780000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      1.2590000000       1.0000000000    
   })
 ]
%
% BASIS SET: (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
% AUGMENTING FUNCTIONS: Tight (s,p,d,f,g)
 nitrogen: "cc-pCV5Z": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      129200.00000      0.25000000000E-04 -0.60000000000E-05
      19350.000000      0.19700000000E-03 -0.43000000000E-04
      4404.0000000      0.10320000000E-02 -0.22700000000E-03
      1248.0000000      0.43250000000E-02 -0.95800000000E-03
      408.00000000      0.15380000000E-01 -0.34160000000E-02
      148.20000000      0.46867000000E-01 -0.10667000000E-01
      58.500000000      0.12011600000     -0.28279000000E-01
      24.590000000      0.24569500000     -0.64020000000E-01
      10.810000000      0.36137900000     -0.11393200000    
      4.8820000000      0.28728300000     -0.14699500000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.1950000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.87150000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.35040000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.13970000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      12.275000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      27.827000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      63.085000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      143.01300000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      147.00000000      0.89200000000E-03
      34.760000000      0.70820000000E-02
      11.000000000      0.32816000000E-01
      3.9950000000      0.10820900000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.5870000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.65330000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.26860000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.10670000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      10.760000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      27.180000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      68.656000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      173.42500000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      4.6470000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.8130000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.70700000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.27600000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      14.053000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      39.081000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      108.68500000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      2.9420000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.2040000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.49300000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      14.357000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      52.690000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      2.5110000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.94200000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      41.120000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      1.7680000000       1.0000000000    
   })
 ]
%
% BASIS SET: (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
% AUGMENTING FUNCTIONS: Tight (s,p,d,f,g)
 oxygen: "cc-pCV5Z": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      164200.00000      0.26000000000E-04 -0.60000000000E-05
      24590.000000      0.20500000000E-03 -0.46000000000E-04
      5592.0000000      0.10760000000E-02 -0.24400000000E-03
      1582.0000000      0.45220000000E-02 -0.10310000000E-02
      516.10000000      0.16108000000E-01 -0.36880000000E-02
      187.20000000      0.49085000000E-01 -0.11514000000E-01
      73.930000000      0.12485700000     -0.30435000000E-01
      31.220000000      0.25168600000     -0.68147000000E-01
      13.810000000      0.36242000000     -0.12036800000    
      6.2560000000      0.27905100000     -0.14826000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.7760000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.1380000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.46000000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.18290000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      15.645000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      35.874000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      82.259000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      188.62000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      195.50000000      0.91800000000E-03
      46.160000000      0.73880000000E-02
      14.580000000      0.34958000000E-01
      5.2960000000      0.11543100000    
   })
  (type: [am = p]
   {exp coef:0} = {
      2.0940000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.84710000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.33680000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.12850000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      14.049000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      35.446000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      89.429000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      225.63000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      5.8790000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.3070000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.90500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.35500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      16.703000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      47.320000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      134.05600000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      4.0160000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.5540000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.60100000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      17.354000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      65.546000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      3.3500000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.1890000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      48.578000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      2.3190000000       1.0000000000    
   })
 ]
%
% BASIS SET: (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
% AUGMENTING FUNCTIONS: Tight (s,p,d,f,g)
 fluorine: "cc-pCV5Z": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      211400.00000      0.26000000000E-04 -0.60000000000E-05
      31660.000000      0.20100000000E-03 -0.47000000000E-04
      7202.0000000      0.10560000000E-02 -0.24400000000E-03
      2040.0000000      0.44320000000E-02 -0.10310000000E-02
      666.40000000      0.15766000000E-01 -0.36830000000E-02
      242.00000000      0.48112000000E-01 -0.11513000000E-01
      95.530000000      0.12323200000     -0.30663000000E-01
      40.230000000      0.25151900000     -0.69572000000E-01
      17.720000000      0.36452500000     -0.12399200000    
      8.0050000000      0.27976600000     -0.15021400000    
   })
  (type: [am = s]
   {exp coef:0} = {
      3.5380000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.4580000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.58870000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.23240000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      19.876000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      44.880000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      101.33900000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      228.82400000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      241.90000000      0.10020000000E-02
      57.170000000      0.80540000000E-02
      18.130000000      0.38048000000E-01
      6.6240000000      0.12377900000    
   })
  (type: [am = p]
   {exp coef:0} = {
      2.6220000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.0570000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.41760000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.15740000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      17.306000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      43.663000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      110.16200000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      277.93800000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      7.7600000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      3.0320000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.1850000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.46300000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      21.731000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      60.955000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      170.89000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      5.3980000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      2.0780000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.80000000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      22.337000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      82.290000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      4.3380000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.5130000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      49.727000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      2.9950000000       1.0000000000    
   })
 ]
%
% BASIS SET: (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
% AUGMENTING FUNCTIONS: Tight (s,p,d,f,g)
 neon: "cc-pCV5Z": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      262700.00000      0.26000000000E-04 -0.60000000000E-05
      39350.000000      0.20000000000E-03 -0.47000000000E-04
      8955.0000000      0.10500000000E-02 -0.24700000000E-03
      2538.0000000      0.44000000000E-02 -0.10380000000E-02
      829.90000000      0.15649000000E-01 -0.37110000000E-02
      301.50000000      0.47758000000E-01 -0.11593000000E-01
      119.00000000      0.12294300000     -0.31086000000E-01
      50.000000000      0.25248300000     -0.70972000000E-01
      21.980000000      0.36631400000     -0.12726600000    
      9.8910000000      0.27961700000     -0.15123100000    
   })
  (type: [am = s]
   {exp coef:0} = {
      4.3270000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.8040000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.72880000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.28670000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      24.313000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      54.680000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      122.97500000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      276.57100000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      299.10000000      0.10380000000E-02
      70.730000000      0.83750000000E-02
      22.480000000      0.39693000000E-01
      8.2460000000      0.12805600000    
   })
  (type: [am = p]
   {exp coef:0} = {
      3.2690000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.3150000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.51580000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.19180000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      21.309000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      53.720000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      135.42800000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      341.41400000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      9.8370000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      3.8440000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.5020000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.58700000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      27.044000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      75.750000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      212.17600000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      7.0900000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      2.7380000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.0570000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      28.029000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      102.58600000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      5.4600000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.8800000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      38.794000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      3.7760000000       1.0000000000    
   })
 ]
)
mpqc-2.3.1/lib/basis/cc-pcvdz.kv0000644001335200001440000006361710043114674015771 0ustar  cljanssusers%BASIS "cc-pCVDZ" CARTESIAN
basis:(
%Elements                             References
%--------                             ----------
% H     : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
% He    : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
%Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
%Na - Mg: D.E. Woon and T.H. Dunning, Jr.  (to be published)
%Al - Ar: D.E. Woon and T.H. Dunning, Jr.  J. Chem. Phys. 98, 1358 (1993).
%Ca     : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
%Elements                             References
%--------                             ----------
% H     : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
%Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989) and D. E. Woon and
%         T.H. Dunning, Jr. J. Chem. Phys. 103, 4572 (1995).
%Al - Ar: K.A. Peterson and T.H. Dunning, Jr. J. Chem. Phys. 117, 10548 (2002)
%Ca     : K.A. Peterson (to be published)
%
%
% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
% AUGMENTING FUNCTIONS: Tight (1s,1p)
 lithium: "cc-pCVDZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      1469.0000000      0.76600000000E-03 -0.12000000000E-03
      220.50000000      0.58920000000E-02 -0.92300000000E-03
      50.260000000      0.29671000000E-01 -0.46890000000E-02
      14.240000000      0.10918000000     -0.17682000000E-01
      4.5810000000      0.28278900000     -0.48902000000E-01
      1.5800000000      0.45312300000     -0.96009000000E-01
     0.56400000000      0.27477400000     -0.13638000000    
     0.73450000000E-01  0.97510000000E-02  0.57510200000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.28050000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.90600000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.5340000000      0.22784000000E-01
     0.27490000000      0.13910700000    
     0.73620000000E-01  0.50037500000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.24030000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      3.2420000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.12390000000       1.0000000000    
   })
 ]
%
% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
% AUGMENTING FUNCTIONS: Tight (1s,1p)
 boron: "cc-pCVDZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      4570.0000000      0.69600000000E-03 -0.13900000000E-03
      685.90000000      0.53530000000E-02 -0.10970000000E-02
      156.50000000      0.27134000000E-01 -0.54440000000E-02
      44.470000000      0.10138000000     -0.21916000000E-01
      14.480000000      0.27205500000     -0.59751000000E-01
      5.1310000000      0.44840300000     -0.13873200000    
      1.8980000000      0.29012300000     -0.13148200000    
     0.33290000000      0.14322000000E-01  0.53952600000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.10430000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      3.0660000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      6.0010000000      0.35481000000E-01
      1.2410000000      0.19807200000    
     0.33640000000      0.50523000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.95380000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      9.9400000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.34300000000       1.0000000000    
   })
 ]
%
% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
% AUGMENTING FUNCTIONS: Tight (1s,1p)
 carbon: "cc-pCVDZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      6665.0000000      0.69200000000E-03 -0.14600000000E-03
      1000.0000000      0.53290000000E-02 -0.11540000000E-02
      228.00000000      0.27077000000E-01 -0.57250000000E-02
      64.710000000      0.10171800000     -0.23312000000E-01
      21.060000000      0.27474000000     -0.63955000000E-01
      7.4950000000      0.44856400000     -0.14998100000    
      2.7970000000      0.28507400000     -0.12726200000    
     0.52150000000      0.15204000000E-01  0.54452900000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.15960000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      4.5300000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      9.4390000000      0.38109000000E-01
      2.0020000000      0.20948000000    
     0.54560000000      0.50855700000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.15170000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      14.557000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.55000000000       1.0000000000    
   })
 ]
%
% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
% AUGMENTING FUNCTIONS: Tight (1s,1p)
 nitrogen: "cc-pCVDZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      9046.0000000      0.70000000000E-03 -0.15300000000E-03
      1357.0000000      0.53890000000E-02 -0.12080000000E-02
      309.30000000      0.27406000000E-01 -0.59920000000E-02
      87.730000000      0.10320700000     -0.24544000000E-01
      28.560000000      0.27872300000     -0.67459000000E-01
      10.210000000      0.44854000000     -0.15807800000    
      3.8380000000      0.27823800000     -0.12183100000    
     0.74660000000      0.15440000000E-01  0.54900300000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.22480000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      6.2330000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      13.550000000      0.39919000000E-01
      2.9170000000      0.21716900000    
     0.79730000000      0.51031900000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.21850000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      19.977000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.81700000000       1.0000000000    
   })
 ]
%
% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
% AUGMENTING FUNCTIONS: Tight (1s,1p)
 oxygen: "cc-pCVDZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      11720.000000      0.71000000000E-03 -0.16000000000E-03
      1759.0000000      0.54700000000E-02 -0.12630000000E-02
      400.80000000      0.27837000000E-01 -0.62670000000E-02
      113.70000000      0.10480000000     -0.25716000000E-01
      37.030000000      0.28306200000     -0.70924000000E-01
      13.270000000      0.44871900000     -0.16541100000    
      5.0250000000      0.27095200000     -0.11695500000    
      1.0130000000      0.15458000000E-01  0.55736800000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.30230000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      8.2150000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      17.700000000      0.43018000000E-01
      3.8540000000      0.22891300000    
      1.0460000000      0.50872800000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.27530000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      26.056000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.1850000000       1.0000000000    
   })
 ]
%
% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
% AUGMENTING FUNCTIONS: Tight (1s,1p)
 fluorine: "cc-pCVDZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      14710.000000      0.72100000000E-03 -0.16500000000E-03
      2207.0000000      0.55530000000E-02 -0.13080000000E-02
      502.80000000      0.28267000000E-01 -0.64950000000E-02
      142.60000000      0.10644400000     -0.26691000000E-01
      46.470000000      0.28681400000     -0.73690000000E-01
      16.700000000      0.44864100000     -0.17077600000    
      6.3560000000      0.26476100000     -0.11232700000    
      1.3160000000      0.15333000000E-01  0.56281400000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.38970000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      10.426000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      22.670000000      0.44878000000E-01
      4.9770000000      0.23571800000    
      1.3470000000      0.50852100000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.34710000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      32.830000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.6400000000       1.0000000000    
   })
 ]
%
% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
% AUGMENTING FUNCTIONS: Tight (1s,1p)
 neon: "cc-pCVDZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      17880.000000      0.73800000000E-03 -0.17200000000E-03
      2683.0000000      0.56770000000E-02 -0.13570000000E-02
      611.50000000      0.28883000000E-01 -0.67370000000E-02
      173.50000000      0.10854000000     -0.27663000000E-01
      56.640000000      0.29090700000     -0.76208000000E-01
      20.420000000      0.44832400000     -0.17522700000    
      7.8100000000      0.25802600000     -0.10703800000    
      1.6530000000      0.15063000000E-01  0.56705000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.48690000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      12.854000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      28.390000000      0.46087000000E-01
      6.2700000000      0.24018100000    
      1.6950000000      0.50874400000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.43170000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      40.184000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.2020000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
% AUGMENTING FUNCTIONS: Tight (1s,1p,1d)
 sodium: "cc-pCVDZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      31700.000000      0.45887800000E-03 -0.11216200000E-03  0.17016000000E-04
      4755.0000000      0.35507000000E-02 -0.86851200000E-03  0.13069300000E-03
      1082.0000000      0.18261800000E-01 -0.45133000000E-02  0.68778400000E-03
      306.40000000      0.71665000000E-01 -0.18143600000E-01  0.27235900000E-02
      99.530000000      0.21234600000     -0.58079900000E-01  0.89552900000E-02
      35.420000000      0.41620300000     -0.13765300000      0.20783200000E-01
      13.300000000      0.37302000000     -0.19390800000      0.31938000000E-01
      4.3920000000      0.62505400000E-01  0.85800900000E-01 -0.19136800000E-01
      1.6760000000     -0.62453200000E-02  0.60441900000     -0.10259500000    
     0.58890000000      0.24337400000E-02  0.44171900000     -0.19894500000    
     0.56400000000E-01 -0.44238100000E-03  0.13054700000E-01  0.65595200000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.23070000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.70400000000       1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      138.10000000      0.57964100000E-02 -0.58153100000E-03
      32.240000000      0.41575600000E-01 -0.40730600000E-02
      9.9850000000      0.16287300000     -0.16793700000E-01
      3.4840000000      0.35940100000     -0.35326800000E-01
      1.2310000000      0.44998800000     -0.52197100000E-01
     0.41770000000      0.22750700000     -0.16835900000E-01
     0.65130000000E-01  0.80824700000E-02  0.43461300000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.20530000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.76100000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.97300000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.9490000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
% AUGMENTING FUNCTIONS: Tight (1s,1p,1d)
 magnesium: "cc-pCVDZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      47390.000000      0.34602300000E-03 -0.87783900000E-04  0.16962800000E-04
      7108.0000000      0.26807700000E-02 -0.67472500000E-03  0.12986500000E-03
      1618.0000000      0.13836700000E-01 -0.35560300000E-02  0.68883100000E-03
      458.40000000      0.55176700000E-01 -0.14215400000E-01  0.27353300000E-02
      149.30000000      0.16966000000     -0.47674800000E-01  0.93122400000E-02
      53.590000000      0.36470300000     -0.11489200000      0.22326500000E-01
      20.700000000      0.40685600000     -0.20067600000      0.41119500000E-01
      8.3840000000      0.13508900000     -0.34122400000E-01  0.54564200000E-02
      2.5420000000      0.49088400000E-02  0.57045400000     -0.13401200000    
     0.87870000000      0.28646000000E-03  0.54230900000     -0.25617600000    
     0.10770000000      0.26459000000E-04  0.21812800000E-01  0.60585600000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.39990000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      3.4220000000       1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      179.90000000      0.53816100000E-02 -0.86594800000E-03
      42.140000000      0.39241800000E-01 -0.61597800000E-02
      13.130000000      0.15744500000     -0.26151900000E-01
      4.6280000000      0.35853500000     -0.57064700000E-01
      1.6700000000      0.45722600000     -0.87390600000E-01
     0.58570000000      0.21591800000     -0.12299000000E-01
     0.13110000000      0.66494800000E-02  0.50208500000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.41120000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      8.2790000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.18700000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      3.7040000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
% AUGMENTING FUNCTIONS: Tight (1s,1p,1d)
 aluminum: "cc-pCVDZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      64150.000000      0.29025000000E-03 -0.75804800000E-04  0.17507800000E-04
      9617.0000000      0.22506400000E-02 -0.58179100000E-03  0.13420800000E-03
      2189.0000000      0.11645900000E-01 -0.30811300000E-02  0.71244200000E-03
      620.50000000      0.46737700000E-01 -0.12311200000E-01  0.28433000000E-02
      202.70000000      0.14629900000     -0.41978100000E-01  0.97684200000E-02
      73.150000000      0.33028300000     -0.10337100000      0.24185000000E-01
      28.550000000      0.41586100000     -0.19630800000      0.47499300000E-01
      11.770000000      0.18925300000     -0.83000200000E-01  0.20362100000E-01
      3.3000000000      0.11588900000E-01  0.54104000000     -0.15878800000    
      1.1730000000     -0.12838500000E-02  0.57879600000     -0.31169400000    
     0.17520000000      0.42588300000E-03  0.28814700000E-01  0.62014700000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.64730000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      4.0300000000       1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      258.80000000      0.40684700000E-02 -0.74805300000E-03
      60.890000000      0.30681500000E-01 -0.54579600000E-02
      19.140000000      0.12914900000     -0.24537100000E-01
      6.8810000000      0.32083100000     -0.58213800000E-01
      2.5740000000      0.45381500000     -0.98375600000E-01
     0.95720000000      0.27506600000     -0.26006400000E-01
     0.20990000000      0.19080700000E-01  0.46402000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.59860000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.5290000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.18900000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      4.7250000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
% AUGMENTING FUNCTIONS: Tight (1s,1p,1d)
 silicon: "cc-pCVDZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      78860.000000      0.27044300000E-03 -0.72317700000E-04  0.18511300000E-04
      11820.000000      0.20971700000E-02 -0.55511600000E-03  0.14223600000E-03
      2692.0000000      0.10850600000E-01 -0.29380500000E-02  0.75218500000E-03
      763.40000000      0.43675400000E-01 -0.11768700000E-01  0.30227900000E-02
      249.60000000      0.13765300000     -0.40290700000E-01  0.10367700000E-01
      90.280000000      0.31664400000     -0.10060900000      0.26256300000E-01
      35.290000000      0.41858100000     -0.19652800000      0.52398900000E-01
      14.510000000      0.21021200000     -0.10238200000      0.29095900000E-01
      4.0530000000      0.14495200000E-01  0.52719000000     -0.17800300000    
      1.4820000000     -0.20359000000E-02  0.59325100000     -0.34687400000    
     0.25170000000      0.62418600000E-03  0.33265200000E-01  0.62302000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.92430000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      4.9590000000       1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      315.90000000      0.39265600000E-02 -0.85830200000E-03
      74.420000000      0.29881100000E-01 -0.63032800000E-02
      23.480000000      0.12721200000     -0.28825500000E-01
      8.4880000000      0.32094300000     -0.69456000000E-01
      3.2170000000      0.45542900000     -0.11949300000    
      1.2290000000      0.26856300000     -0.19958100000E-01
     0.29640000000      0.18833600000E-01  0.51026800000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.87680000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.9980000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.27500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      5.8060000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
% AUGMENTING FUNCTIONS: Tight (1s,1p,1d)
 phosphorus: "cc-pCVDZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      94840.000000      0.25550900000E-03 -0.69693900000E-04  0.19119900000E-04
      14220.000000      0.19819300000E-02 -0.53526600000E-03  0.14722300000E-03
      3236.0000000      0.10276000000E-01 -0.28370900000E-02  0.77791200000E-03
      917.10000000      0.41482300000E-01 -0.11398300000E-01  0.31454600000E-02
      299.50000000      0.13198400000     -0.39292900000E-01  0.10820000000E-01
      108.10000000      0.30866200000     -0.99636400000E-01  0.27995700000E-01
      42.180000000      0.42064700000     -0.19798300000      0.56397800000E-01
      17.280000000      0.22287800000     -0.11486000000      0.35819000000E-01
      4.8580000000      0.16403500000E-01  0.51859500000     -0.19338700000    
      1.8180000000     -0.25425500000E-02  0.60184700000     -0.37209700000    
     0.33720000000      0.74805000000E-03  0.36861200000E-01  0.62424600000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.12320000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      5.9770000000       1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      370.50000000      0.39500500000E-02 -0.95983200000E-03
      87.330000000      0.30249200000E-01 -0.71117700000E-02
      27.590000000      0.12955400000     -0.32712200000E-01
      10.000000000      0.32759400000     -0.79578400000E-01
      3.8250000000      0.45699200000     -0.13501600000    
      1.4940000000      0.25308600000     -0.91058500000E-02
     0.39210000000      0.16879800000E-01  0.53780200000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.11860000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      2.5240000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.37300000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      7.0200000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
% AUGMENTING FUNCTIONS: Tight (1s,1p,1d)
 sulfur: "cc-pCVDZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      110800.00000      0.24763500000E-03 -0.68703900000E-04  0.19907700000E-04
      16610.000000      0.19202600000E-02 -0.52768100000E-03  0.15348300000E-03
      3781.0000000      0.99619200000E-02 -0.27967100000E-02  0.80950300000E-03
      1071.0000000      0.40297500000E-01 -0.11265100000E-01  0.32897400000E-02
      349.80000000      0.12860400000     -0.38883400000E-01  0.11296700000E-01
      126.30000000      0.30348000000     -0.99502500000E-01  0.29638500000E-01
      49.260000000      0.42143200000     -0.19974000000      0.59985100000E-01
      20.160000000      0.23078100000     -0.12336000000      0.41324800000E-01
      5.7200000000      0.17897100000E-01  0.51319400000     -0.20747400000    
      2.1820000000     -0.29751600000E-02  0.60712000000     -0.39288900000    
     0.43270000000      0.84952200000E-03  0.39675300000E-01  0.63284000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.15700000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      7.0830000000       1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      399.70000000      0.44754100000E-02 -0.11625100000E-02
      94.190000000      0.34170800000E-01 -0.86566400000E-02
      29.750000000      0.14425000000     -0.39088600000E-01
      10.770000000      0.35392800000     -0.93462500000E-01
      4.1190000000      0.45908500000     -0.14799400000    
      1.6250000000      0.20638300000      0.30190400000E-01
     0.47260000000      0.10214100000E-01  0.56157300000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.14070000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      3.0890000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.47900000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      8.3630000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
% AUGMENTING FUNCTIONS: Tight (1s,1p,1d)
 chlorine: "cc-pCVDZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      127900.00000      0.24115300000E-03 -0.67892200000E-04  0.20498600000E-04
      19170.000000      0.18709500000E-02 -0.52183600000E-03  0.15829800000E-03
      4363.0000000      0.97082700000E-02 -0.27651300000E-02  0.83363900000E-03
      1236.0000000      0.39315300000E-01 -0.11153700000E-01  0.33988000000E-02
      403.60000000      0.12593200000     -0.38591900000E-01  0.11673800000E-01
      145.70000000      0.29934100000     -0.99484800000E-01  0.30962200000E-01
      56.810000000      0.42188600000     -0.20139200000      0.62953300000E-01
      23.230000000      0.23720100000     -0.13031300000      0.46025700000E-01
      6.6440000000      0.19153100000E-01  0.50944300000     -0.21931200000    
      2.5750000000     -0.33479200000E-02  0.61072500000     -0.40877300000    
     0.53710000000      0.92988300000E-03  0.42154900000E-01  0.63846500000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.19380000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      8.2730000000       1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      417.60000000      0.52598200000E-02 -0.14357000000E-02
      98.330000000      0.39833200000E-01 -0.10779600000E-01
      31.040000000      0.16465500000     -0.47007500000E-01
      11.190000000      0.38732200000     -0.11103000000    
      4.2490000000      0.45707200000     -0.15327500000    
      1.6240000000      0.15163600000      0.89460900000E-01
     0.53220000000      0.18161500000E-02  0.57944400000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.16200000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      3.6970000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.60000000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      9.8440000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
% AUGMENTING FUNCTIONS: Tight (1s,1p,1d)
 argon: "cc-pCVDZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      145700.00000      0.23670000000E-03 -0.67491000000E-04  0.21045700000E-04
      21840.000000      0.18352300000E-02 -0.51852200000E-03  0.16256500000E-03
      4972.0000000      0.95286000000E-02 -0.27482500000E-02  0.85546300000E-03
      1408.0000000      0.38628300000E-01 -0.11100700000E-01  0.34974500000E-02
      459.70000000      0.12408100000     -0.38482000000E-01  0.12015600000E-01
      165.90000000      0.29647100000     -0.99759900000E-01  0.32136800000E-01
      64.690000000      0.42206800000     -0.20308800000      0.65527900000E-01
      26.440000000      0.24171100000     -0.13560800000      0.49937000000E-01
      7.6280000000      0.20050900000E-01  0.50719500000     -0.22976900000    
      2.9960000000     -0.36100000000E-02  0.61289800000     -0.42100600000    
     0.65040000000      0.97560700000E-03  0.44296800000E-01  0.64233100000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.23370000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      9.5480000000       1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      453.70000000      0.57055500000E-02 -0.16065500000E-02
      106.80000000      0.43046000000E-01 -0.12171400000E-01
      33.730000000      0.17659100000     -0.52078900000E-01
      12.130000000      0.40686300000     -0.12373700000    
      4.5940000000      0.45254900000     -0.15161900000    
      1.6780000000      0.12280100000      0.14242500000    
     0.59090000000     -0.44599600000E-02  0.58450100000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.18520000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      4.3610000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.73800000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      11.459000000       1.0000000000    
   })
 ]
)
mpqc-2.3.1/lib/basis/cc-pcvqz.kv0000644001335200001440000014762310043114674016006 0ustar  cljanssusers%BASIS "cc-pCVQZ" CARTESIAN
basis:(
%Elements                             References
%--------                             ----------
% H     : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
% He    : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
%Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
%Na - Mg: D.E. Woon and T.H. Dunning, Jr.  (to be published)
%Al - Ar: D.E. Woon and T.H. Dunning, Jr.  J. Chem. Phys. 98, 1358 (1993).
%Ca     : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
%Elements                             References
%--------                             ----------
% H     : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
%Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989) and D. E. Woon and
%         T.H. Dunning, Jr. J. Chem. Phys. 103, 4572 (1995).
%Al - Ar: K.A. Peterson and T.H. Dunning, Jr. J. Chem. Phys. 117, 10548 (2002)
%Ca     : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
%
%
% BASIS SET: (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
% AUGMENTING FUNCTIONS: Tight (s,p,d,f)
 lithium: "cc-pCVQZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      6601.0000000      0.11700000000E-03 -0.18000000000E-04
      989.70000000      0.91100000000E-03 -0.14200000000E-03
      225.70000000      0.47280000000E-02 -0.74100000000E-03
      64.290000000      0.19197000000E-01 -0.30200000000E-02
      21.180000000      0.63047000000E-01 -0.10123000000E-01
      7.7240000000      0.16320800000     -0.27094000000E-01
      3.0030000000      0.31482700000     -0.57359000000E-01
      1.2120000000      0.39393600000     -0.93895000000E-01
     0.49300000000      0.19691800000     -0.12109100000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.95150000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.47910000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.22200000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      5.6140000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.8600000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.61600000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      6.2500000000      0.33880000000E-02
      1.3700000000      0.19316000000E-01
     0.36720000000      0.79104000000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.11920000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.44740000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.17950000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      9.7850000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      2.5930000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.68700000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.34400000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.15300000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.68000000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      10.602000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      3.0660000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.24600000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.12920000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      6.6830000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.23800000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
% AUGMENTING FUNCTIONS: Tight (s,p,d,f)
 boron: "cc-pCVQZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      23870.000000      0.88000000000E-04 -0.18000000000E-04
      3575.0000000      0.68700000000E-03 -0.13900000000E-03
      812.80000000      0.36000000000E-02 -0.72500000000E-03
      229.70000000      0.14949000000E-01 -0.30630000000E-02
      74.690000000      0.51435000000E-01 -0.10581000000E-01
      26.810000000      0.14330200000     -0.31365000000E-01
      10.320000000      0.30093500000     -0.71012000000E-01
      4.1780000000      0.40352600000     -0.13210300000    
      1.7270000000      0.22534000000     -0.12307200000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.47040000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.18960000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.73940000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      4.8640000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      13.288000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      36.304000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      22.260000000      0.50950000000E-02
      5.0580000000      0.33206000000E-01
      1.4870000000      0.13231400000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.50710000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.18120000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.64630000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      5.4890000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      16.302000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      48.418000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.1100000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.40200000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.14500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      6.6400000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      24.462000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.88200000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.31100000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      18.794000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.67300000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
% AUGMENTING FUNCTIONS: Tight (s,p,d,f)
 carbon: "cc-pCVQZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      33980.000000      0.91000000000E-04 -0.19000000000E-04
      5089.0000000      0.70400000000E-03 -0.15100000000E-03
      1157.0000000      0.36930000000E-02 -0.78500000000E-03
      326.60000000      0.15360000000E-01 -0.33240000000E-02
      106.10000000      0.52929000000E-01 -0.11512000000E-01
      38.110000000      0.14704300000     -0.34160000000E-01
      14.750000000      0.30563100000     -0.77173000000E-01
      6.0350000000      0.39934500000     -0.14149300000    
      2.5300000000      0.21705100000     -0.11801900000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.73550000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.29050000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.11110000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      7.2160000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      19.570000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      53.073000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      34.510000000      0.53780000000E-02
      7.9150000000      0.36132000000E-01
      2.3680000000      0.14249300000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.81320000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.28900000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.10070000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      8.1820000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      24.186000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      71.494000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.8480000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.64900000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.22800000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      8.6560000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      33.213000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.4190000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.48500000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      24.694000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.0110000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
% AUGMENTING FUNCTIONS: Tight (s,p,d,f)
 nitrogen: "cc-pCVQZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      45840.000000      0.92000000000E-04 -0.20000000000E-04
      6868.0000000      0.71700000000E-03 -0.15900000000E-03
      1563.0000000      0.37490000000E-02 -0.82400000000E-03
      442.40000000      0.15532000000E-01 -0.34780000000E-02
      144.30000000      0.53146000000E-01 -0.11966000000E-01
      52.180000000      0.14678700000     -0.35388000000E-01
      20.340000000      0.30466300000     -0.80077000000E-01
      8.3810000000      0.39768400000     -0.14672200000    
      3.5290000000      0.21764100000     -0.11636000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.0540000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.41180000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.15520000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      9.8620000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      26.627000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      71.894000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      49.330000000      0.55330000000E-02
      11.370000000      0.37962000000E-01
      3.4350000000      0.14902800000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.1820000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.41730000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.14280000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      11.320000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      33.349000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      98.245000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.8370000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.96800000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.33500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      11.828000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      45.218000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      2.0270000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.68500000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      28.364000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.4270000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
% AUGMENTING FUNCTIONS: Tight (s,p,d,f)
 oxygen: "cc-pCVQZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      61420.000000      0.90000000000E-04 -0.20000000000E-04
      9199.0000000      0.69800000000E-03 -0.15900000000E-03
      2091.0000000      0.36640000000E-02 -0.82900000000E-03
      590.90000000      0.15218000000E-01 -0.35080000000E-02
      192.30000000      0.52423000000E-01 -0.12156000000E-01
      69.320000000      0.14592100000     -0.36261000000E-01
      26.970000000      0.30525800000     -0.82992000000E-01
      11.100000000      0.39850800000     -0.15209000000    
      4.6820000000      0.21698000000     -0.11533100000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.4280000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.55470000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.20670000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      12.974000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      34.900000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      93.881000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      63.420000000      0.60440000000E-02
      14.660000000      0.41799000000E-01
      4.4590000000      0.16114300000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.5310000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.53020000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.17500000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      14.475000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      42.730000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      126.14000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      3.7750000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.3000000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.44400000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      14.927000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      57.544000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      2.6660000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.85900000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      26.483000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.8460000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
% AUGMENTING FUNCTIONS: Tight (s,p,d,f)
 fluorine: "cc-pCVQZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      74530.000000      0.95000000000E-04 -0.22000000000E-04
      11170.000000      0.73800000000E-03 -0.17200000000E-03
      2543.0000000      0.38580000000E-02 -0.89100000000E-03
      721.00000000      0.15926000000E-01 -0.37480000000E-02
      235.90000000      0.54289000000E-01 -0.12862000000E-01
      85.600000000      0.14951300000     -0.38061000000E-01
      33.550000000      0.30825200000     -0.86239000000E-01
      13.930000000      0.39485300000     -0.15586500000    
      5.9150000000      0.21103100000     -0.11091400000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.8430000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.71240000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.26370000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      16.319000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      43.784000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      117.47200000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      80.390000000      0.63470000000E-02
      18.630000000      0.44204000000E-01
      5.6940000000      0.16851400000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.9530000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.67020000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.21660000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      18.119000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      53.505000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      158.00100000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      5.0140000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.7250000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.58600000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      18.943000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      72.798000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      3.5620000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.1480000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      25.161000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      2.3760000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
% AUGMENTING FUNCTIONS: Tight (s,p,d)
 neon: "cc-pCVQZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      99920.000000      0.86000000000E-04 -0.20000000000E-04
      14960.000000      0.66900000000E-03 -0.15800000000E-03
      3399.0000000      0.35180000000E-02 -0.82400000000E-03
      958.90000000      0.14667000000E-01 -0.35000000000E-02
      311.20000000      0.50962000000E-01 -0.12233000000E-01
      111.70000000      0.14374400000     -0.37017000000E-01
      43.320000000      0.30456200000     -0.86113000000E-01
      17.800000000      0.40010500000     -0.15838100000    
      7.5030000000      0.21864400000     -0.11428800000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.3370000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.90010000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.33010000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      20.180000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      54.042000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      144.72500000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      99.680000000      0.65660000000E-02
      23.150000000      0.45979000000E-01
      7.1080000000      0.17341900000    
   })
  (type: [am = p]
   {exp coef:0} = {
      2.4410000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.83390000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.26620000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      22.222000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      65.622000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      193.78000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      6.4710000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.2130000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.74700000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      23.613000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      90.107000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      4.6570000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.5240000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      28.830000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      2.9830000000       1.0000000000    
   })
 ]
%
% BASIS SET: (19s,12p,3d,2f,1g) -> [6s,5p,3d,2f,1g]
% AUGMENTING FUNCTIONS: Tight (3s,3p,3d,2f,1g)
 sodium: "cc-pCVQZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      1224000.0000      0.47889400000E-05 -0.11695800000E-05  0.17587100000E-06
      183200.00000      0.37239500000E-04 -0.90911000000E-05  0.13659400000E-05
      41700.000000      0.19583100000E-03 -0.47849900000E-04  0.71979500000E-05
      11810.000000      0.82669800000E-03 -0.20196200000E-03  0.30334900000E-04
      3853.0000000      0.30025100000E-02 -0.73583700000E-03  0.11075200000E-03
      1391.0000000      0.97031000000E-02 -0.23874600000E-02  0.35859600000E-03
      542.50000000      0.28233700000E-01 -0.70496900000E-02  0.10627200000E-02
      224.90000000      0.73205800000E-01 -0.18785600000E-01  0.28268700000E-02
      97.930000000      0.16289700000     -0.44615300000E-01  0.67674200000E-02
      44.310000000      0.28870800000     -0.89774100000E-01  0.13648000000E-01
      20.650000000      0.34682900000     -0.14294000000      0.22281400000E-01
      9.7290000000      0.20686500000     -0.12431500000      0.19601100000E-01
      4.2280000000      0.32800900000E-01  0.99964800000E-01 -0.16770800000E-01
      1.9690000000     -0.64773600000E-03  0.41708000000     -0.77373400000E-01
     0.88900000000      0.14587800000E-02  0.47512300000     -0.11350100000    
     0.39640000000     -0.17834600000E-03  0.16326800000     -0.13913000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.69930000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.32890000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.16120000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      24.282000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      4.8740000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.97800000000       1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      413.40000000      0.90819600000E-03 -0.90174100000E-04
      97.980000000      0.74177300000E-02 -0.73934200000E-03
      31.370000000      0.35746400000E-01 -0.35730900000E-02
      11.620000000      0.11852000000     -0.12014200000E-01
      4.6710000000      0.26140300000     -0.26717800000E-01
      1.9180000000      0.37839500000     -0.39275300000E-01
     0.77750000000      0.33463200000     -0.37608300000E-01
     0.30130000000      0.12684400000     -0.43322800000E-01
     0.22750000000     -0.14711700000E-01  0.51800300000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.75270000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.31260000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.13420000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      4.4660000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.6890000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.63800000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.15380000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.86500000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.48700000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      8.6060000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      3.1370000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.1440000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.19120000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.10360000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      6.2580000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      2.1730000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.17220000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      4.0970000000       1.0000000000    
   })
 ]
%
% BASIS SET: (16s,12p,3d,2f,1g) -> [6s,5p,3d,2f,1g]
% AUGMENTING FUNCTIONS: Tight (3s,3p,3d,2f,1g)
 magnesium: "cc-pCVQZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      327600.00000      0.30960800000E-04 -0.78317300000E-05  0.15090800000E-05
      49050.000000      0.24095400000E-03 -0.60793500000E-04  0.11713400000E-04
      11150.000000      0.12666000000E-02 -0.32119700000E-03  0.61898000000E-04
      3152.0000000      0.53335900000E-02 -0.13495500000E-02  0.26008800000E-03
      1025.0000000      0.19077000000E-01 -0.49057000000E-02  0.94621800000E-03
      368.80000000      0.58805800000E-01 -0.15356100000E-01  0.29659500000E-02
      143.20000000      0.15145400000     -0.42340900000E-01  0.82124500000E-02
      58.960000000      0.30071600000     -0.94060300000E-01  0.18397700000E-01
      25.400000000      0.38114900000     -0.16342500000      0.32665700000E-01
      11.150000000      0.21358400000     -0.12475400000      0.25731500000E-01
      4.0040000000      0.23121000000E-01  0.23562300000     -0.53535100000E-01
      1.7010000000     -0.23075700000E-02  0.57756300000     -0.15689500000    
     0.70600000000      0.12890000000E-02  0.33523200000     -0.20665900000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.14100000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.68080000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.30630000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      23.243000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      9.5610000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      3.9330000000       1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      539.60000000      0.83396900000E-03 -0.13207600000E-03
      127.90000000      0.68921500000E-02 -0.10953800000E-02
      41.020000000      0.33787400000E-01 -0.53949500000E-02
      15.250000000      0.11440100000     -0.18557200000E-01
      6.1660000000      0.25951400000     -0.42737500000E-01
      2.5610000000      0.38509500000     -0.64768400000E-01
      1.0600000000      0.33537300000     -0.62781800000E-01
     0.41760000000      0.11064100000     -0.24491200000E-01
     0.26900000000     -0.12131500000E-01  0.10476100000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.12230000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.54760000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.23880000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      39.536000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      12.778000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      4.1300000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.10600000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.19440000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.35700000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      12.533000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      4.6770000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.7450000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.18100000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.35900000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      7.8760000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      2.8050000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.30700000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      5.3940000000       1.0000000000    
   })
 ]
%
% BASIS SET: (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g]
% AUGMENTING FUNCTIONS: Tight (3s,3p,3d,2f,1g)
 aluminum: "cc-pCVQZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      419600.00000      0.27821900000E-04 -0.72375400000E-05  0.16715000000E-05
      62830.000000      0.21633000000E-03 -0.56173300000E-04  0.12964100000E-04
      14290.000000      0.11375400000E-02 -0.29652800000E-03  0.68510100000E-04
      4038.0000000      0.47963500000E-02 -0.12491300000E-02  0.28827400000E-03
      1312.0000000      0.17238900000E-01 -0.45510100000E-02  0.10527600000E-02
      470.50000000      0.53806600000E-01 -0.14439300000E-01  0.33387800000E-02
      181.80000000      0.14132600000     -0.40346400000E-01  0.93921700000E-02
      74.460000000      0.28926800000     -0.92261800000E-01  0.21604700000E-01
      31.900000000      0.38482500000     -0.16451000000      0.39587300000E-01
      13.960000000      0.23285200000     -0.14129600000      0.34918000000E-01
      5.1800000000      0.29333000000E-01  0.19536500000     -0.52841500000E-01
      2.2650000000     -0.30057400000E-02  0.57247500000     -0.19187800000    
     0.96640000000      0.16667300000E-02  0.37404100000     -0.25411500000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.24470000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.11840000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.50210000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      9.7290000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      4.8700000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.4370000000       1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      891.30000000      0.49175500000E-03 -0.88869500000E-04
      211.30000000      0.41584300000E-02 -0.74582300000E-03
      68.280000000      0.21253800000E-01 -0.38702500000E-02
      25.700000000      0.76405800000E-01 -0.13935000000E-01
      10.630000000      0.19427700000     -0.36686000000E-01
      4.6020000000      0.33442800000     -0.62779700000E-01
      2.0150000000      0.37502600000     -0.78960200000E-01
     0.87060000000      0.20404100000     -0.28858900000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.29720000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.11000000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.39890000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      10.000000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      4.5140000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      2.0380000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.80400000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.19900000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.49400000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      14.835000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      5.6370000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.1420000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.15400000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.40100000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      9.8530000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      3.5250000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.35700000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      6.8940000000       1.0000000000    
   })
 ]
%
% BASIS SET: (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g]
% AUGMENTING FUNCTIONS: Tight (3s,3p,3d,2f,1g)
 silicon: "cc-pCVQZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      513000.00000      0.26092000000E-04 -0.69488000000E-05  0.17806800000E-05
      76820.000000      0.20290500000E-03 -0.53964100000E-04  0.13814800000E-04
      17470.000000      0.10671500000E-02 -0.28471600000E-03  0.73000500000E-04
      4935.0000000      0.45059700000E-02 -0.12020300000E-02  0.30766600000E-03
      1602.0000000      0.16235900000E-01 -0.43839700000E-02  0.11256300000E-02
      574.10000000      0.50891300000E-01 -0.13977600000E-01  0.35843500000E-02
      221.50000000      0.13515500000     -0.39351600000E-01  0.10172800000E-01
      90.540000000      0.28129200000     -0.91428300000E-01  0.23752000000E-01
      38.740000000      0.38533600000     -0.16560900000      0.44348300000E-01
      16.950000000      0.24565100000     -0.15250500000      0.41904100000E-01
      6.4520000000      0.34314500000E-01  0.16852400000     -0.50250400000E-01
      2.8740000000     -0.33488400000E-02  0.56928400000     -0.21657800000    
      1.2500000000      0.18762500000E-02  0.39805600000     -0.28644800000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.35990000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.16990000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.70660000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      12.164000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      6.1870000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      3.1470000000       1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      1122.0000000      0.44814300000E-03 -0.96488300000E-04
      266.00000000      0.38163900000E-02 -0.81197100000E-03
      85.920000000      0.19810500000E-01 -0.43008700000E-02
      32.330000000      0.72701700000E-01 -0.15750200000E-01
      13.370000000      0.18983900000     -0.42954100000E-01
      5.8000000000      0.33567200000     -0.75257400000E-01
      2.5590000000      0.37936500000     -0.97144600000E-01
      1.1240000000      0.20119300000     -0.22750700000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.39880000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.15330000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.57280000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      12.646000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      5.7470000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      2.6120000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.12000000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.30200000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.76000000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      19.015000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      7.4010000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.8810000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.21200000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.54100000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      11.925000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      4.3040000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.46100000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      8.5770000000       1.0000000000    
   })
 ]
%
% BASIS SET: (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g]
% AUGMENTING FUNCTIONS: Tight (3s,3p,3d,2f,1g)
 phosphorus: "cc-pCVQZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      615200.00000      0.24745000000E-04 -0.67220500000E-05  0.18474000000E-05
      92120.000000      0.19246500000E-03 -0.52231100000E-04  0.14338000000E-04
      20950.000000      0.10120200000E-02 -0.27536100000E-03  0.75722800000E-04
      5920.0000000      0.42726100000E-02 -0.11630700000E-02  0.31920500000E-03
      1922.0000000      0.15416100000E-01 -0.42428100000E-02  0.11685100000E-02
      688.00000000      0.48597600000E-01 -0.13611400000E-01  0.37426700000E-02
      265.00000000      0.13006000000     -0.38511400000E-01  0.10681700000E-01
      108.20000000      0.27451400000     -0.90664300000E-01  0.25265700000E-01
      46.220000000      0.38540200000     -0.16658400000      0.47928300000E-01
      20.230000000      0.25593400000     -0.16144700000      0.47709600000E-01
      7.8590000000      0.39123700000E-01  0.14678100000     -0.46652500000E-01
      3.5470000000     -0.36801000000E-02  0.56668200000     -0.23496800000    
      1.5640000000      0.20821100000E-02  0.41643300000     -0.31133700000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.48880000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.22660000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.93310000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      14.831000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      7.6400000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      3.9350000000       1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      1367.0000000      0.42101500000E-03 -0.10082700000E-03
      324.00000000      0.36098500000E-02 -0.85449900000E-03
      104.60000000      0.18921700000E-01 -0.45711600000E-02
      39.370000000      0.70556000000E-01 -0.17032700000E-01
      16.260000000      0.18815700000     -0.47520400000E-01
      7.0560000000      0.33870900000     -0.85278600000E-01
      3.1300000000      0.38194300000     -0.10967600000    
      1.3940000000      0.19526100000     -0.16118100000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.51790000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.20320000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.76980000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      15.523000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      7.0730000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      3.2230000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.16500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.41300000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.0360000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      23.417000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      9.2500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      3.6540000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.28000000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.70300000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      14.207000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      5.1610000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.59700000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      10.448000000       1.0000000000    
   })
 ]
%
% BASIS SET: (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g]
% AUGMENTING FUNCTIONS: Tight (3s,3p,3d,2f,1g)
 sulfur: "cc-pCVQZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      727800.00000      0.23602500000E-04 -0.65217900000E-05  0.18940600000E-05
      109000.00000      0.18348200000E-03 -0.50663100000E-04  0.14694800000E-04
      24800.000000      0.96427800000E-03 -0.26683300000E-03  0.77546000000E-04
      7014.0000000      0.40653700000E-02 -0.11260100000E-02  0.32650900000E-03
      2278.0000000      0.14697300000E-01 -0.41118600000E-02  0.11968600000E-02
      814.70000000      0.46508100000E-01 -0.13245400000E-01  0.38479900000E-02
      313.40000000      0.12550800000     -0.37700400000E-01  0.11053900000E-01
      127.70000000      0.26843300000     -0.89855400000E-01  0.26464500000E-01
      54.480000000      0.38480900000     -0.16709800000      0.50877100000E-01
      23.850000000      0.26537200000     -0.16935400000      0.53003000000E-01
      9.4280000000      0.43732600000E-01  0.12782400000     -0.42551800000E-01
      4.2900000000     -0.37880700000E-02  0.56486200000     -0.25085300000    
      1.9090000000      0.21808300000E-02  0.43176700000     -0.33315200000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.62700000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.28730000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.11720000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      17.599000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      9.1860000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      4.7950000000       1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      1546.0000000      0.44118300000E-03 -0.11311000000E-03
      366.40000000      0.37757100000E-02 -0.95858100000E-03
      118.40000000      0.19836000000E-01 -0.51347100000E-02
      44.530000000      0.74206300000E-01 -0.19264100000E-01
      18.380000000      0.19732700000     -0.53598000000E-01
      7.9650000000      0.35185100000     -0.96033300000E-01
      3.5410000000      0.37868700000     -0.11818300000    
      1.5910000000      0.17093100000      0.92319400000E-02
   })
  (type: [am = p]
   {exp coef:0} = {
     0.62050000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.24200000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.90140000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      18.127000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      8.2190000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      3.7260000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.20300000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.50400000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.2500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      27.417000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      10.893000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      4.3190000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.33500000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.86900000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      16.535000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      6.0080000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.68300000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      12.518000000       1.0000000000    
   })
 ]
%
% BASIS SET: (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g]
% AUGMENTING FUNCTIONS: Tight (3s,3p,3d,2f,1g)
 chlorine: "cc-pCVQZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      834900.00000      0.23168800000E-04 -0.64964900000E-05  0.19664500000E-05
      125000.00000      0.18015400000E-03 -0.50489500000E-04  0.15262000000E-04
      28430.000000      0.94778200000E-03 -0.26611300000E-03  0.80608600000E-04
      8033.0000000      0.40013900000E-02 -0.11249900000E-02  0.33996000000E-03
      2608.0000000      0.14462900000E-01 -0.41049700000E-02  0.12455100000E-02
      933.90000000      0.45658600000E-01 -0.13198700000E-01  0.39961200000E-02
      360.00000000      0.12324800000     -0.37534200000E-01  0.11475100000E-01
      147.00000000      0.26436900000     -0.89723300000E-01  0.27550400000E-01
      62.880000000      0.38298900000     -0.16767100000      0.53291700000E-01
      27.600000000      0.27093400000     -0.17476300000      0.57124600000E-01
      11.080000000      0.47140400000E-01  0.11490900000     -0.39520100000E-01
      5.0750000000     -0.37176600000E-02  0.56361800000     -0.26434300000    
      2.2780000000      0.21915800000E-02  0.44160600000     -0.34929100000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.77750000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.35270000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.14310000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      20.689000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      10.880000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      5.7220000000       1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      1703.0000000      0.47403900000E-03 -0.12826600000E-03
      403.60000000      0.40641200000E-02 -0.10935600000E-02
      130.30000000      0.21335500000E-01 -0.58342900000E-02
      49.050000000      0.79461100000E-01 -0.21925800000E-01
      20.260000000      0.20892700000     -0.60138500000E-01
      8.7870000000      0.36494500000     -0.10692900000    
      3.9190000000      0.37172500000     -0.12245400000    
      1.7650000000      0.14629200000      0.38361900000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.72070000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.28390000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.10600000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      20.784000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      9.3790000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      4.2320000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.25400000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.62800000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.5510000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      32.255000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      12.888000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      5.1490000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.42300000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.0890000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      19.107000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      6.9500000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.82700000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      14.782000000       1.0000000000    
   })
 ]
%
% BASIS SET: (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g]
% AUGMENTING FUNCTIONS: Tight (3s,3p,3d,2f,1g)
 argon: "cc-pCVQZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      950600.00000      0.22754500000E-04 -0.64620100000E-05  0.20205600000E-05
      142300.00000      0.17694500000E-03 -0.50234600000E-04  0.15685100000E-04
      32360.000000      0.93128200000E-03 -0.26480400000E-03  0.82861700000E-04
      9145.0000000      0.39286000000E-02 -0.11189500000E-02  0.34926400000E-03
      2970.0000000      0.14206400000E-01 -0.40827600000E-02  0.12797600000E-02
      1064.0000000      0.44811400000E-01 -0.13121600000E-01  0.41036500000E-02
      410.80000000      0.12100100000     -0.37285500000E-01  0.11778900000E-01
      168.00000000      0.26057900000     -0.89470900000E-01  0.28386800000E-01
      71.990000000      0.38136400000     -0.16805400000      0.55240600000E-01
      31.670000000      0.27605800000     -0.17959400000      0.60749200000E-01
      12.890000000      0.50517900000E-01  0.10295300000     -0.36201200000E-01
      5.9290000000     -0.35986600000E-02  0.56263000000     -0.27539800000    
      2.6780000000      0.21879800000E-02  0.45035500000     -0.36284500000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.94160000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.42390000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.17140000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      24.024000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      12.706000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      6.7200000000       1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      1890.0000000      0.49575200000E-03 -0.13886300000E-03
      447.80000000      0.42517200000E-02 -0.11887000000E-02
      144.60000000      0.22327700000E-01 -0.63255300000E-02
      54.460000000      0.83087800000E-01 -0.23881300000E-01
      22.510000000      0.21711000000     -0.64923800000E-01
      9.7740000000      0.37450700000     -0.11544400000    
      4.3680000000      0.36644500000     -0.12365100000    
      1.9590000000      0.12924500000      0.64905500000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.82600000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.32970000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.12420000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      23.627000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      10.654000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      4.8040000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.31100000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.76300000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.8730000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      37.364000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      15.013000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      6.0320000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.54300000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.3250000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      21.884000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      7.9680000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.0070000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      17.243000000       1.0000000000    
   })
 ]
)
mpqc-2.3.1/lib/basis/cc-pcvtz.kv0000644001335200001440000011316010043114674015776 0ustar  cljanssusers%BASIS "cc-pCVTZ" CARTESIAN
basis:(
%Elements                             References
%--------                             ----------
% H     : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
% He    : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
%Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
%Na - Mg: D.E. Woon and T.H. Dunning, Jr.  (to be published)
%Al - Ar: D.E. Woon and T.H. Dunning, Jr.  J. Chem. Phys. 98, 1358 (1993).
%Ca     : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
%Elements                             References
%--------                             ----------
%Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989) and D. E. Woon and
%         T.H. Dunning, Jr. J. Chem. Phys. 103, 4572 (1995).
%Al - Ar: K.A. Peterson and T.H. Dunning, Jr. J. Chem. Phys. 117, 10548 (2002)
%Ca     : K.A. Peterson (to be published)
%
%
% BASIS SET: (11s,5p,2d,1f) -> [4s,3p,2d,1f]
% AUGMENTING FUNCTIONS: Tight (s,p,d)
 lithium: "cc-pCVTZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      5988.0000000      0.13300000000E-03 -0.21000000000E-04
      898.90000000      0.10250000000E-02 -0.16100000000E-03
      205.90000000      0.52720000000E-02 -0.82000000000E-03
      59.240000000      0.20929000000E-01 -0.33260000000E-02
      19.870000000      0.66340000000E-01 -0.10519000000E-01
      7.4060000000      0.16577500000     -0.28097000000E-01
      2.9300000000      0.31503800000     -0.55936000000E-01
      1.1890000000      0.39352300000     -0.99237000000E-01
     0.47980000000      0.19087000000     -0.11218900000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.75090000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.28320000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.9740000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.68300000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      3.2660000000      0.86300000000E-02
     0.65110000000      0.47538000000E-01
     0.16960000000      0.20977200000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.55780000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.20500000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      7.3200000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.8750000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.18740000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.80100000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      4.9120000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.18290000000       1.0000000000    
   })
 ]
%
% BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f]
% AUGMENTING FUNCTIONS: Tight (s,p,d)
 boron: "cc-pCVTZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      5473.0000000      0.55500000000E-03 -0.11200000000E-03
      820.90000000      0.42910000000E-02 -0.86800000000E-03
      186.80000000      0.21949000000E-01 -0.44840000000E-02
      52.830000000      0.84441000000E-01 -0.17683000000E-01
      17.080000000      0.23855700000     -0.53639000000E-01
      5.9990000000      0.43507200000     -0.11900500000    
      2.2080000000      0.34195500000     -0.16582400000    
     0.24150000000     -0.95450000000E-02  0.59598100000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.58790000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.86100000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.9400000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      8.3110000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      12.050000000      0.13118000000E-01
      2.6130000000      0.79896000000E-01
     0.74750000000      0.27727500000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.23850000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.76980000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      6.0160000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      22.891000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.66100000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.19900000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      13.015000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.49000000000       1.0000000000    
   })
 ]
%
% BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f]
% AUGMENTING FUNCTIONS: Tight (s,p,d)
 carbon: "cc-pCVTZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      8236.0000000      0.53100000000E-03 -0.11300000000E-03
      1235.0000000      0.41080000000E-02 -0.87800000000E-03
      280.80000000      0.21087000000E-01 -0.45400000000E-02
      79.270000000      0.81853000000E-01 -0.18133000000E-01
      25.590000000      0.23481700000     -0.55760000000E-01
      8.9970000000      0.43440100000     -0.12689500000    
      3.3190000000      0.34612900000     -0.17035200000    
     0.36430000000     -0.89830000000E-02  0.59868400000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.90590000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.12850000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      4.2920000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      11.876000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      18.710000000      0.14031000000E-01
      4.1330000000      0.86866000000E-01
      1.2000000000      0.29021600000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.38270000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.12090000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      8.7780000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      33.190000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.0970000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.31800000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      14.839000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.76100000000       1.0000000000    
   })
 ]
%
% BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f]
% AUGMENTING FUNCTIONS: Tight (s,p,d)
 nitrogen: "cc-pCVTZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      11420.000000      0.52300000000E-03 -0.11500000000E-03
      1712.0000000      0.40450000000E-02 -0.89500000000E-03
      389.30000000      0.20775000000E-01 -0.46240000000E-02
      110.00000000      0.80727000000E-01 -0.18528000000E-01
      35.570000000      0.23307400000     -0.57339000000E-01
      12.540000000      0.43350100000     -0.13207600000    
      4.6440000000      0.34747200000     -0.17251000000    
     0.51180000000     -0.85080000000E-02  0.59994400000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.2930000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.17870000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      5.9520000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      16.201000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      26.630000000      0.14670000000E-01
      5.9480000000      0.91764000000E-01
      1.7420000000      0.29868300000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.55500000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.17250000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      11.871000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      44.849000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.6540000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.46900000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      14.200000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.0930000000       1.0000000000    
   })
 ]
%
% BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f]
% AUGMENTING FUNCTIONS: Tight (s,p,d)
 oxygen: "cc-pCVTZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      15330.000000      0.50800000000E-03 -0.11500000000E-03
      2299.0000000      0.39290000000E-02 -0.89500000000E-03
      522.40000000      0.20243000000E-01 -0.46360000000E-02
      147.30000000      0.79181000000E-01 -0.18724000000E-01
      47.550000000      0.23068700000     -0.58463000000E-01
      16.760000000      0.43311800000     -0.13646300000    
      6.2070000000      0.35026000000     -0.17574000000    
     0.68820000000     -0.81540000000E-02  0.60341800000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.7520000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.23840000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      7.8450000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      21.032000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      34.460000000      0.15928000000E-01
      7.7490000000      0.99740000000E-01
      2.2800000000      0.31049200000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.71560000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.21400000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      15.159000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      57.437000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.3140000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.64500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      15.858000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.4280000000       1.0000000000    
   })
 ]
%
% BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f]
% AUGMENTING FUNCTIONS: Tight (s,p,d)
 fluorine: "cc-pCVTZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      19500.000000      0.50700000000E-03 -0.11700000000E-03
      2923.0000000      0.39230000000E-02 -0.91200000000E-03
      664.50000000      0.20200000000E-01 -0.47170000000E-02
      187.50000000      0.79010000000E-01 -0.19086000000E-01
      60.620000000      0.23043900000     -0.59655000000E-01
      21.420000000      0.43287200000     -0.14001000000    
      7.9500000000      0.34996400000     -0.17678200000    
     0.88150000000     -0.78920000000E-02  0.60504300000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.2570000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.30410000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      9.8120000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      25.943000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      43.880000000      0.16665000000E-01
      9.9260000000      0.10447200000    
      2.9300000000      0.31726000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.91320000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.26720000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      18.756000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      71.348000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      3.1070000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.85500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      19.108000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.9170000000       1.0000000000    
   })
 ]
%
% BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f]
% AUGMENTING FUNCTIONS: Tight (s,p,d)
 neon: "cc-pCVTZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      24350.000000      0.50200000000E-03 -0.11800000000E-03
      3650.0000000      0.38810000000E-02 -0.91500000000E-03
      829.60000000      0.19997000000E-01 -0.47370000000E-02
      234.00000000      0.78418000000E-01 -0.19233000000E-01
      75.610000000      0.22967600000     -0.60369000000E-01
      26.730000000      0.43272200000     -0.14250800000    
      9.9270000000      0.35064200000     -0.17771000000    
      1.1020000000     -0.76450000000E-02  0.60583600000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.8360000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.37820000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      12.083000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      31.947000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      54.700000000      0.17151000000E-01
      12.430000000      0.10765600000    
      3.6790000000      0.32168100000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.1430000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.33000000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      22.827000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      87.017000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      4.0140000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.0960000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      23.168000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      2.5440000000       1.0000000000    
   })
 ]
%
% BASIS SET: (16s,10p,2d,1f) -> [5s,4p,2d,1f]
% AUGMENTING FUNCTIONS: Tight (s,p,d,f)
 sodium: "cc-pCVTZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      423000.00000      0.18061800000E-04 -0.44065300000E-05  0.66301900000E-06
      63340.000000      0.14043000000E-03 -0.34344300000E-04  0.51576900000E-05
      14410.000000      0.73843800000E-03 -0.18011400000E-03  0.27125000000E-04
      4077.0000000      0.31118200000E-02 -0.76390000000E-03  0.11463500000E-03
      1328.0000000      0.11208100000E-01 -0.27524800000E-02  0.41511800000E-03
      478.60000000      0.35282800000E-01 -0.88601600000E-02  0.13297800000E-02
      186.20000000      0.95989700000E-01 -0.24793900000E-01  0.37559500000E-02
      76.920000000      0.21373500000     -0.60599500000E-01  0.91402500000E-02
      33.320000000      0.34868800000     -0.11644600000      0.17985900000E-01
      15.000000000      0.32456600000     -0.16243700000      0.25147700000E-01
      6.8690000000      0.11263300000     -0.43889100000E-01  0.76352200000E-02
      2.6830000000      0.70679700000E-02  0.33791700000     -0.61458900000E-01
      1.1090000000      0.59801000000E-03  0.56134700000     -0.11572100000    
     0.60150000000E-01 -0.53087000000E-05  0.40675400000E-02  0.62640600000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.45400000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.23820000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      4.1890000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.62600000000       1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      243.30000000      0.22439200000E-02 -0.22240100000E-03
      57.390000000      0.17399700000E-01 -0.17427700000E-02
      18.100000000      0.77412500000E-01 -0.77545600000E-02
      6.5750000000      0.21910200000     -0.22518700000E-01
      2.5210000000      0.37852200000     -0.38433000000E-01
     0.96070000000      0.39490200000     -0.45017700000E-01
     0.35120000000      0.16042400000     -0.19213200000E-01
     0.98270000000E-01  0.23331100000E-02  0.18269700000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.37340000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.15000000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.5690000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.51200000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.13670000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.63600000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      5.4040000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.5300000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.13970000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      3.4650000000       1.0000000000    
   })
 ]
%
% BASIS SET: (15s,10p,2d,1f) -> [5s,4p,2d,1f]
% AUGMENTING FUNCTIONS: Tight (s,p,d,f)
 magnesium: "cc-pCVTZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      164900.00000      0.72992900000E-04 -0.18424800000E-04  0.35517600000E-05
      24710.000000      0.56665200000E-03 -0.14350000000E-03  0.27642000000E-04
      5628.0000000      0.29626900000E-02 -0.74871000000E-03  0.14440400000E-03
      1596.0000000      0.12296200000E-01 -0.31440700000E-02  0.60574400000E-03
      521.00000000      0.42732400000E-01 -0.11048100000E-01  0.21352700000E-02
      188.00000000      0.12301300000     -0.33605800000E-01  0.64993400000E-02
      73.010000000      0.27483200000     -0.82594600000E-01  0.16144600000E-01
      29.900000000      0.40181800000     -0.15931400000      0.31576600000E-01
      12.540000000      0.26469700000     -0.15288800000      0.31637400000E-01
      4.3060000000      0.33261200000E-01  0.19084900000     -0.43914000000E-01
      1.8260000000     -0.44133500000E-02  0.57996400000     -0.15109300000    
     0.74170000000      0.20602400000E-02  0.37202900000     -0.21766800000    
     0.76120000000E-01  0.70819500000E-03 -0.11934400000E-01  0.54724500000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.14570000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.33100000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      17.516000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      3.8700000000       1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      316.90000000      0.20753200000E-02 -0.32972700000E-03
      74.860000000      0.16286900000E-01 -0.25875400000E-02
      23.720000000      0.73869700000E-01 -0.11912000000E-01
      8.6690000000      0.21429700000     -0.35022700000E-01
      3.3630000000      0.38215400000     -0.63996800000E-01
      1.3100000000      0.39817800000     -0.70443600000E-01
     0.49110000000      0.15287800000     -0.37583600000E-01
     0.23640000000     -0.43754000000E-02  0.17704300000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.87330000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.32370000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      20.297000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      5.1050000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.12600000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.29400000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      7.0290000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.1210000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.25200000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      4.5300000000       1.0000000000    
   })
 ]
%
% BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f]
% AUGMENTING FUNCTIONS: Tight (2s,2p,2d,1f)
 aluminum: "cc-pCVTZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      205500.00000      0.67883600000E-04 -0.17637700000E-04  0.40731500000E-05
      30780.000000      0.52714900000E-03 -0.13719500000E-03  0.31656600000E-04
      7006.0000000      0.27620300000E-02 -0.71891000000E-03  0.16611600000E-03
      1985.0000000      0.11472800000E-01 -0.30114600000E-02  0.69499200000E-03
      649.10000000      0.39818800000E-01 -0.10601400000E-01  0.24551100000E-02
      235.00000000      0.11504000000     -0.32134500000E-01  0.74459800000E-02
      91.620000000      0.26088700000     -0.80315600000E-01  0.18825300000E-01
      37.670000000      0.39638600000     -0.15679400000      0.37277200000E-01
      15.910000000      0.28459700000     -0.16837600000      0.41949600000E-01
      5.8500000000      0.44458300000E-01  0.12687900000     -0.35437500000E-01
      2.5420000000     -0.48983800000E-02  0.56149400000     -0.17513200000    
      1.0570000000      0.26125300000E-02  0.43661300000     -0.27620300000    
     0.14550000000      0.72206800000E-03 -0.11456300000E-01  0.65280900000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.29310000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.56500000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      7.4880000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.2720000000       1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      444.40000000      0.16278600000E-02 -0.28634100000E-03
      105.10000000      0.13068700000E-01 -0.24230800000E-02
      33.470000000      0.61234100000E-01 -0.10865800000E-01
      12.330000000      0.18787000000     -0.36430700000E-01
      4.8690000000      0.36045200000     -0.64107400000E-01
      1.9610000000      0.40845400000     -0.97223900000E-01
     0.18880000000      0.97651400000E-02  0.50344800000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.78340000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.55570000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      2.2020000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      5.5480000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.10900000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.33300000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.6340000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      8.6460000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.24400000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      5.6860000000       1.0000000000    
   })
 ]
%
% BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f]
% AUGMENTING FUNCTIONS: Tight (2s,2p,2d,1f)
 silicon: "cc-pCVTZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      254900.00000      0.62510100000E-04 -0.16637000000E-04  0.42625700000E-05
      38190.000000      0.48555300000E-03 -0.12931000000E-03  0.33106200000E-04
      8690.0000000      0.25451600000E-02 -0.67882800000E-03  0.17401500000E-03
      2462.0000000      0.10586600000E-01 -0.28411700000E-02  0.72757400000E-03
      804.80000000      0.36878700000E-01 -0.10055100000E-01  0.25833300000E-02
      291.30000000      0.10747900000     -0.30577400000E-01  0.78635400000E-02
      113.60000000      0.24793600000     -0.77725600000E-01  0.20215500000E-01
      46.750000000      0.39092700000     -0.15423600000      0.40732000000E-01
      19.820000000      0.30202600000     -0.18036800000      0.49935800000E-01
      7.7080000000      0.55923600000E-01  0.79821800000E-01 -0.24939600000E-01
      3.3400000000     -0.40240600000E-02  0.54744100000     -0.19035000000    
      1.4020000000      0.25803000000E-02  0.48011900000     -0.31835000000    
     0.20700000000      0.60793000000E-03 -0.10699600000E-01  0.68118000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.43870000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.79440000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      9.1640000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.6210000000       1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      481.50000000      0.19204500000E-02 -0.40522000000E-03
      113.90000000      0.15355200000E-01 -0.33589600000E-02
      36.230000000      0.71399100000E-01 -0.15286000000E-01
      13.340000000      0.21305200000     -0.48921800000E-01
      5.2520000000      0.39035400000     -0.85500800000E-01
      2.1200000000      0.39372100000     -0.11213700000    
     0.25280000000      0.39563000000E-02  0.55191900000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.85610000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.78890000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      6.4580000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      2.5170000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.15900000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.48100000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      10.671000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      3.3080000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.33600000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      7.0010000000       1.0000000000    
   })
 ]
%
% BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f]
% AUGMENTING FUNCTIONS: Tight (2s,2p,2d,1f)
 phosphorus: "cc-pCVTZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      312400.00000      0.57696000000E-04 -0.15670900000E-04  0.43063100000E-05
      46800.000000      0.44829600000E-03 -0.12172400000E-03  0.33419400000E-04
      10650.000000      0.23493900000E-02 -0.63967200000E-03  0.17588500000E-03
      3018.0000000      0.97826500000E-02 -0.26742600000E-02  0.73434000000E-03
      986.80000000      0.34146700000E-01 -0.94983100000E-02  0.26177500000E-02
      357.40000000      0.10020400000     -0.28934900000E-01  0.79785200000E-02
      139.60000000      0.23437200000     -0.74512100000E-01  0.20794000000E-01
      57.630000000      0.38243400000     -0.14993800000      0.42444600000E-01
      24.600000000      0.31808800000     -0.18946700000      0.56343600000E-01
      10.120000000      0.70778800000E-01  0.36327000000E-01 -0.12735800000E-01
      4.2830000000     -0.18179900000E-02  0.52881600000     -0.19649500000    
      1.8050000000      0.21618000000E-02  0.51911500000     -0.35355500000    
     0.27820000000      0.43229700000E-03 -0.92569500000E-02  0.70091200000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.61580000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.10550000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      10.978000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.0060000000       1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      504.90000000      0.23372800000E-02 -0.55523600000E-03
      119.40000000      0.18541000000E-01 -0.44591300000E-02
      37.960000000      0.84969300000E-01 -0.20635000000E-01
      13.950000000      0.24461500000     -0.61769400000E-01
      5.4570000000      0.42276600000     -0.10892400000    
      2.1770000000      0.36843900000     -0.10559900000    
     0.28770000000     -0.37900500000E-02  0.57698100000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.80100000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.97140000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      7.0840000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      2.7010000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.21600000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.65200000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      12.891000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      4.0560000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.45200000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      8.4620000000       1.0000000000    
   })
 ]
%
% BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f]
% AUGMENTING FUNCTIONS: Tight (2s,2p,2d,1f)
 sulfur: "cc-pCVTZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      374100.00000      0.54214000000E-04 -0.14983700000E-04  0.43506600000E-05
      56050.000000      0.42085500000E-03 -0.11619800000E-03  0.33714000000E-04
      12760.000000      0.22069800000E-02 -0.61158300000E-03  0.17767400000E-03
      3615.0000000      0.91925800000E-02 -0.25537000000E-02  0.74111600000E-03
      1183.0000000      0.32112300000E-01 -0.90870800000E-02  0.26459100000E-02
      428.80000000      0.94668300000E-01 -0.27704500000E-01  0.80748700000E-02
      167.80000000      0.22363000000     -0.72002000000E-01  0.21227600000E-01
      69.470000000      0.37439300000     -0.14643900000      0.43832300000E-01
      29.840000000      0.32910800000     -0.19515000000      0.61271600000E-01
      12.720000000      0.84703800000E-01  0.81919300000E-02 -0.36151000000E-02
      5.2440000000      0.44085100000E-03  0.51660100000     -0.20451000000    
      2.2190000000      0.16482700000E-02  0.54217800000     -0.38187100000    
     0.34900000000      0.30130600000E-03 -0.91807200000E-02  0.71414700000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.77670000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.13220000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      12.928000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.4130000000       1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      574.40000000      0.24226400000E-02 -0.62010200000E-03
      135.80000000      0.19279600000E-01 -0.49388200000E-02
      43.190000000      0.88540100000E-01 -0.23264700000E-01
      15.870000000      0.25465400000     -0.68519500000E-01
      6.2080000000      0.43398400000     -0.12389600000    
      2.4830000000      0.35495300000     -0.96949900000E-01
     0.32290000000     -0.50297700000E-02  0.56939400000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.86880000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.10980000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      8.1140000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      3.1060000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.26900000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.81900000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      15.254000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      4.8450000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.55700000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      10.052000000       1.0000000000    
   })
 ]
%
% BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f]
% AUGMENTING FUNCTIONS: Tight (s,p,d,f)
 chlorine: "cc-pCVTZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      456100.00000      0.49297000000E-04 -0.13830400000E-04  0.41854600000E-05
      68330.000000      0.38302900000E-03 -0.10727900000E-03  0.32439500000E-04
      15550.000000      0.20085400000E-02 -0.56508300000E-03  0.17110500000E-03
      4405.0000000      0.83855800000E-02 -0.23613500000E-02  0.71417600000E-03
      1439.0000000      0.29470300000E-01 -0.84588600000E-02  0.25670500000E-02
      520.40000000      0.87832500000E-01 -0.25963800000E-01  0.78855200000E-02
      203.10000000      0.21147300000     -0.68636200000E-01  0.21086700000E-01
      83.960000000      0.36536400000     -0.14187400000      0.44226400000E-01
      36.200000000      0.34088400000     -0.19931900000      0.65167000000E-01
      15.830000000      0.10213300000     -0.19566200000E-01  0.60301200000E-02
      6.3340000000      0.31167500000E-02  0.49974100000     -0.20649500000    
      2.6940000000      0.10575100000E-02  0.56373600000     -0.40587100000    
     0.43130000000      0.15613600000E-03 -0.83509100000E-02  0.72566100000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.97680000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.16250000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      15.064000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.8740000000       1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      663.30000000      0.24044800000E-02 -0.65214500000E-03
      156.80000000      0.19214800000E-01 -0.51944500000E-02
      49.980000000      0.88509700000E-01 -0.24693800000E-01
      18.420000000      0.25602000000     -0.72816700000E-01
      7.2400000000      0.43692700000     -0.13403000000    
      2.9220000000      0.35033400000     -0.94774200000E-01
     0.38180000000     -0.45842300000E-02  0.56466700000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.0220000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.13010000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      9.4800000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      3.6680000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.0460000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.34400000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      17.957000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      5.7600000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.70600000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      11.779000000       1.0000000000    
   })
 ]
%
% BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f]
% AUGMENTING FUNCTIONS: Tight (2s,2p,2d,1f)
 argon: "cc-pCVTZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      545000.00000      0.45582800000E-04 -0.12955100000E-04  0.40499000000E-05
      81640.000000      0.35410800000E-03 -0.10042800000E-03  0.31369100000E-04
      18580.000000      0.18579700000E-02 -0.52958300000E-03  0.16564600000E-03
      5261.0000000      0.77685100000E-02 -0.22139600000E-02  0.69166200000E-03
      1717.0000000      0.27423200000E-01 -0.79684500000E-02  0.24979000000E-02
      619.90000000      0.82383600000E-01 -0.24580300000E-01  0.77107400000E-02
      241.60000000      0.20123000000     -0.65779800000E-01  0.20871400000E-01
      99.790000000      0.35678100000     -0.13794200000      0.44396500000E-01
      43.150000000      0.34956300000     -0.20163000000      0.68022400000E-01
      19.140000000      0.11826600000     -0.41283400000E-01  0.14135000000E-01
      7.4880000000      0.56019000000E-02  0.48468000000     -0.20748900000    
      3.2050000000      0.48347300000E-03  0.57922400000     -0.42504500000    
     0.52040000000      0.29202500000E-04 -0.72755300000E-02  0.73362700000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.1960000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.19540000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      17.362000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      3.3780000000       1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      761.80000000      0.23697600000E-02 -0.66721100000E-03
      180.20000000      0.19019900000E-01 -0.53271700000E-02
      57.500000000      0.88080700000E-01 -0.25549400000E-01
      21.240000000      0.25637700000     -0.75719700000E-01
      8.3880000000      0.43871100000     -0.14113300000    
      3.4160000000      0.34756900000     -0.93276800000E-01
     0.45230000000     -0.52388200000E-02  0.56245000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.2060000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.15450000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      11.019000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      4.3070000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.41000000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.2540000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      20.706000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      6.6810000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.89000000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      13.674000000       1.0000000000    
   })
 ]
)
mpqc-2.3.1/lib/basis/cc-pv5z.kv0000644001335200001440000026557310043114674015554 0ustar  cljanssusers%BASIS "cc-pV5Z" CARTESIAN
basis:(
%Elements                             References
%--------                             ----------
%H      : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
%He     : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
%Li     : Unofficial set from D. Feller.
%B  - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
%Na - Mg: Unofficial set from D. Feller.
%Al - Ar: D.E. Woon and T.H. Dunning, Jr.  J. Chem. Phys. 98, 1358 (1993).
%Ca     : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
%
%
% BASIS SET: (8s,4p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
 hydrogen: "cc-pV5Z": [
  (type: [am = s]
   {exp coef:0} = {
      402.00000000      0.27900000000E-03
      60.240000000      0.21650000000E-02
      13.730000000      0.11201000000E-01
      3.9050000000      0.44878000000E-01
   })
  (type: [am = s]
   {exp coef:0} = {
      1.2830000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.46550000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.18110000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.72790000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      4.5160000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.7120000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.64900000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.24600000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.9500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.2060000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.49300000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      2.5060000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.87500000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      2.3580000000       1.0000000000    
   })
 ]
%
% BASIS SET: (8s,4p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
 helium: "cc-pV5Z": [
  (type: [am = s]
   {exp coef:0} = {
      1145.0000000      0.35900000000E-03
      171.70000000      0.27710000000E-02
      39.070000000      0.14251000000E-01
      11.040000000      0.55566000000E-01
   })
  (type: [am = s]
   {exp coef:0} = {
      3.5660000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.2400000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.44730000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.16400000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      10.153000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      3.6270000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.2960000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.46300000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      7.6660000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.6470000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.91400000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      5.4110000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.7070000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      3.4300000000       1.0000000000    
   })
 ]
%
% BASIS SET: (14s,7p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
 lithium: "cc-pV5Z": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      29493.000000      0.18000000000E-04 -0.30000000000E-05
      4417.1010000      0.14100000000E-03 -0.22000000000E-04
      1005.2230000      0.73900000000E-03 -0.11500000000E-03
      284.70090000      0.31070000000E-02 -0.48700000000E-03
      92.865430000      0.11135000000E-01 -0.17460000000E-02
      33.511790000      0.34670000000E-01 -0.55200000000E-02
      13.041800000      0.92171000000E-01 -0.14928000000E-01
      5.3575360000      0.19957600000     -0.34206000000E-01
      2.2793380000      0.32883600000     -0.62155000000E-01
     0.99399000000      0.34597500000     -0.95902000000E-01
   })
  (type: [am = s]
   {exp coef:0} = {
     0.43347100000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.95566000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.44657000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.20633000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      11.250000000      0.13120000000E-02
      2.5000000000      0.99180000000E-02
     0.65000000000      0.37542000000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.25000000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.10000000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.39000000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.17000000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.55000000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.29000000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.14000000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.61000000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.35000000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.22000000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.11000000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.32000000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.16000000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.32000000000       1.0000000000    
   })
 ]
%
% BASIS SET: (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
 beryllium: "cc-pV5Z": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      54620.000000      0.18000000000E-04 -0.30000000000E-05
      8180.0000000      0.13800000000E-03 -0.25000000000E-04
      1862.0000000      0.72300000000E-03 -0.13100000000E-03
      527.30000000      0.30390000000E-02 -0.55800000000E-03
      172.00000000      0.10908000000E-01 -0.19880000000E-02
      62.100000000      0.34035000000E-01 -0.63700000000E-02
      24.210000000      0.91193000000E-01 -0.17217000000E-01
      9.9930000000      0.19926800000     -0.40858000000E-01
      4.3050000000      0.32935500000     -0.74237000000E-01
      1.9210000000      0.34048900000     -0.11923400000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.86630000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.24750000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.10090000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.41290000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      43.750000000      0.63300000000E-03
      10.330000000      0.48080000000E-02
      3.2260000000      0.20527000000E-01
      1.1270000000      0.67816000000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.43340000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.18080000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.78270000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.33720000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.6350000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.74100000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.33500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.15190000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.68600000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.40100000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.23500000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.60300000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.32400000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.51000000000       1.0000000000    
   })
 ]
%
% BASIS SET: (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
 boron: "cc-pV5Z": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      68260.000000      0.24000000000E-04 -0.50000000000E-05
      10230.000000      0.18500000000E-03 -0.37000000000E-04
      2328.0000000      0.97000000000E-03 -0.19600000000E-03
      660.40000000      0.40560000000E-02 -0.82400000000E-03
      216.20000000      0.14399000000E-01 -0.29230000000E-02
      78.600000000      0.43901000000E-01 -0.91380000000E-02
      30.980000000      0.11305700000     -0.24105000000E-01
      12.960000000      0.23382500000     -0.54755000000E-01
      5.6590000000      0.35396000000     -0.96943000000E-01
      2.5560000000      0.30154700000     -0.13748500000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.1750000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.42490000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.17120000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.69130000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      66.440000000      0.83800000000E-03
      15.710000000      0.64090000000E-02
      4.9360000000      0.28081000000E-01
      1.7700000000      0.92152000000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.70080000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.29010000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.12110000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.49730000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.0100000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.79600000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.31600000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.12500000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.2150000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.52500000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.22700000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.1240000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.46100000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.83400000000       1.0000000000    
   })
 ]
%
% BASIS SET: (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
 carbon: "cc-pV5Z": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      96770.000000      0.25000000000E-04 -0.50000000000E-05
      14500.000000      0.19000000000E-03 -0.41000000000E-04
      3300.0000000      0.10000000000E-02 -0.21300000000E-03
      935.80000000      0.41830000000E-02 -0.89700000000E-03
      306.20000000      0.14859000000E-01 -0.31870000000E-02
      111.30000000      0.45301000000E-01 -0.99610000000E-02
      43.900000000      0.11650400000     -0.26375000000E-01
      18.400000000      0.24024900000     -0.60001000000E-01
      8.0540000000      0.35879900000     -0.10682500000    
      3.6370000000      0.29394100000     -0.14416600000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.6560000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.63330000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.25450000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.10190000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      101.80000000      0.89100000000E-03
      24.040000000      0.69760000000E-02
      7.5710000000      0.31669000000E-01
      2.7320000000      0.10400600000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.0850000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.44960000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.18760000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.76060000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      3.1340000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.2330000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.48500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.19100000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      2.0060000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.83800000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.35000000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.7530000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.67800000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      1.2590000000       1.0000000000    
   })
 ]
%
% BASIS SET: (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
 nitrogen: "cc-pV5Z": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      129200.00000      0.25000000000E-04 -0.60000000000E-05
      19350.000000      0.19700000000E-03 -0.43000000000E-04
      4404.0000000      0.10320000000E-02 -0.22700000000E-03
      1248.0000000      0.43250000000E-02 -0.95800000000E-03
      408.00000000      0.15380000000E-01 -0.34160000000E-02
      148.20000000      0.46867000000E-01 -0.10667000000E-01
      58.500000000      0.12011600000     -0.28279000000E-01
      24.590000000      0.24569500000     -0.64020000000E-01
      10.810000000      0.36137900000     -0.11393200000    
      4.8820000000      0.28728300000     -0.14699500000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.1950000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.87150000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.35040000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.13970000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      147.00000000      0.89200000000E-03
      34.760000000      0.70820000000E-02
      11.000000000      0.32816000000E-01
      3.9950000000      0.10820900000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.5870000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.65330000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.26860000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.10670000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      4.6470000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.8130000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.70700000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.27600000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      2.9420000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.2040000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.49300000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      2.5110000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.94200000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      1.7680000000       1.0000000000    
   })
 ]
%
% BASIS SET: (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
 oxygen: "cc-pV5Z": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      164200.00000      0.26000000000E-04 -0.60000000000E-05
      24590.000000      0.20500000000E-03 -0.46000000000E-04
      5592.0000000      0.10760000000E-02 -0.24400000000E-03
      1582.0000000      0.45220000000E-02 -0.10310000000E-02
      516.10000000      0.16108000000E-01 -0.36880000000E-02
      187.20000000      0.49085000000E-01 -0.11514000000E-01
      73.930000000      0.12485700000     -0.30435000000E-01
      31.220000000      0.25168600000     -0.68147000000E-01
      13.810000000      0.36242000000     -0.12036800000    
      6.2560000000      0.27905100000     -0.14826000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.7760000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.1380000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.46000000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.18290000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      195.50000000      0.91800000000E-03
      46.160000000      0.73880000000E-02
      14.580000000      0.34958000000E-01
      5.2960000000      0.11543100000    
   })
  (type: [am = p]
   {exp coef:0} = {
      2.0940000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.84710000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.33680000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.12850000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      5.8790000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.3070000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.90500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.35500000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      4.0160000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.5540000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.60100000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      3.3500000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.1890000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      2.3190000000       1.0000000000    
   })
 ]
%
% BASIS SET: (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
 fluorine: "cc-pV5Z": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      211400.00000      0.26000000000E-04 -0.60000000000E-05
      31660.000000      0.20100000000E-03 -0.47000000000E-04
      7202.0000000      0.10560000000E-02 -0.24400000000E-03
      2040.0000000      0.44320000000E-02 -0.10310000000E-02
      666.40000000      0.15766000000E-01 -0.36830000000E-02
      242.00000000      0.48112000000E-01 -0.11513000000E-01
      95.530000000      0.12323200000     -0.30663000000E-01
      40.230000000      0.25151900000     -0.69572000000E-01
      17.720000000      0.36452500000     -0.12399200000    
      8.0050000000      0.27976600000     -0.15021400000    
   })
  (type: [am = s]
   {exp coef:0} = {
      3.5380000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.4580000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.58870000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.23240000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      241.90000000      0.10020000000E-02
      57.170000000      0.80540000000E-02
      18.130000000      0.38048000000E-01
      6.6240000000      0.12377900000    
   })
  (type: [am = p]
   {exp coef:0} = {
      2.6220000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.0570000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.41760000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.15740000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      7.7600000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      3.0320000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.1850000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.46300000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      5.3980000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      2.0780000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.80000000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      4.3380000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.5130000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      2.9950000000       1.0000000000    
   })
 ]
%
% BASIS SET: (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
 neon: "cc-pV5Z": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      262700.00000      0.26000000000E-04 -0.60000000000E-05
      39350.000000      0.20000000000E-03 -0.47000000000E-04
      8955.0000000      0.10500000000E-02 -0.24700000000E-03
      2538.0000000      0.44000000000E-02 -0.10380000000E-02
      829.90000000      0.15649000000E-01 -0.37110000000E-02
      301.50000000      0.47758000000E-01 -0.11593000000E-01
      119.00000000      0.12294300000     -0.31086000000E-01
      50.000000000      0.25248300000     -0.70972000000E-01
      21.980000000      0.36631400000     -0.12726600000    
      9.8910000000      0.27961700000     -0.15123100000    
   })
  (type: [am = s]
   {exp coef:0} = {
      4.3270000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.8040000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.72880000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.28670000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      299.10000000      0.10380000000E-02
      70.730000000      0.83750000000E-02
      22.480000000      0.39693000000E-01
      8.2460000000      0.12805600000    
   })
  (type: [am = p]
   {exp coef:0} = {
      3.2690000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.3150000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.51580000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.19180000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      9.8370000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      3.8440000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.5020000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.58700000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      7.0900000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      2.7380000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.0570000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      5.4600000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.8800000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      3.7760000000       1.0000000000    
   })
 ]
%
% BASIS SET: (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h]
 sodium: "cc-pV5Z": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      1224000.0000      0.50000000000E-05 -0.10000000000E-05             0.    
      183200.00000      0.37000000000E-04 -0.90000000000E-05  0.10000000000E-05
      41700.000000      0.19600000000E-03 -0.48000000000E-04  0.70000000000E-05
      11810.000000      0.82700000000E-03 -0.20200000000E-03  0.30000000000E-04
      3853.0000000      0.30030000000E-02 -0.73600000000E-03  0.11100000000E-03
      1391.0000000      0.97030000000E-02 -0.23870000000E-02  0.35900000000E-03
      542.50000000      0.28234000000E-01 -0.70500000000E-02  0.10630000000E-02
      224.90000000      0.73206000000E-01 -0.18786000000E-01  0.28270000000E-02
      97.930000000      0.16289700000     -0.44615000000E-01  0.67670000000E-02
      44.310000000      0.28870800000     -0.89774000000E-01  0.13648000000E-01
      20.650000000      0.34682900000     -0.14294000000      0.22281000000E-01
      9.7290000000      0.20686500000     -0.12431500000      0.19601000000E-01
      4.2280000000      0.32801000000E-01  0.99965000000E-01 -0.16771000000E-01
      1.9690000000     -0.64800000000E-03  0.41708000000     -0.77373000000E-01
     0.88900000000      0.14590000000E-02  0.47512300000     -0.11350100000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.39640000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.69930000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.32890000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.16120000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      413.40000000      0.90800000000E-03 -0.90000000000E-04
      97.980000000      0.74180000000E-02 -0.73900000000E-03
      31.370000000      0.35746000000E-01 -0.35730000000E-02
      11.620000000      0.11852000000     -0.12014000000E-01
      4.6710000000      0.26140300000     -0.26718000000E-01
      1.9180000000      0.37839500000     -0.39275000000E-01
     0.77750000000      0.33463200000     -0.37608000000E-01
     0.30130000000      0.12684400000     -0.43323000000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.22750000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.75270000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.31260000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.13420000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.27340000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.15380000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.86500000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.48700000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.40000000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.19120000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.10360000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.42500000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.17220000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.20000000000       1.0000000000    
   })
 ]
%
% BASIS SET: (20s,14p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h]
 magnesium: "cc-pV5Z": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      2968000.0000      0.19717700000E-05 -0.49816000000E-06  0.96017500000E-07
      444300.00000      0.15336200000E-04 -0.38756300000E-05  0.74616400000E-06
      101100.00000      0.80685200000E-04 -0.20385400000E-04  0.39311900000E-05
      28640.000000      0.34077100000E-03 -0.86165900000E-04  0.16581200000E-04
      9343.0000000      0.12419400000E-02 -0.31417600000E-03  0.60625700000E-04
      3373.0000000      0.40412400000E-02 -0.10257700000E-02  0.19732200000E-03
      1316.0000000      0.11979700000E-01 -0.30581600000E-02  0.59088100000E-03
      545.80000000      0.32425300000E-01 -0.84106300000E-02  0.16190400000E-02
      238.10000000      0.78933200000E-01 -0.21120200000E-01  0.40975600000E-02
      108.20000000      0.16657500000     -0.47688200000E-01  0.92298900000E-02
      50.800000000      0.28287100000     -0.92411900000E-01  0.18216800000E-01
      24.480000000      0.33189000000     -0.14254800000      0.28288400000E-01
      11.930000000      0.20328700000     -0.12616800000      0.26505900000E-01
      5.5430000000      0.38289700000E-01  0.71528200000E-01 -0.17205300000E-01
      2.6750000000      0.30891600000E-03  0.38303900000     -0.88591700000E-01
      1.2630000000      0.13890700000E-02  0.49013300000     -0.16387100000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.58830000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.14960000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.67000000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.29520000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      1441.0000000      0.15240700000E-03 -0.24103100000E-04
      341.40000000      0.13276400000E-02 -0.21080900000E-03
      110.70000000      0.72193700000E-02 -0.11453000000E-02
      41.970000000      0.28520500000E-01 -0.45641700000E-02
      17.490000000      0.86534600000E-01 -0.13960300000E-01
      7.7530000000      0.19495000000     -0.32110500000E-01
      3.5340000000      0.31205100000     -0.51621700000E-01
      1.6140000000      0.34847600000     -0.61371300000E-01
     0.72990000000      0.21888600000     -0.44246500000E-01
     0.30290000000      0.43557900000E-01  0.52319100000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.15830000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.81900000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.41230000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.19880000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.11000000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.24200000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.53200000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.1710000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.15500000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.26400000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.44800000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.24000000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.44400000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.37500000000       1.0000000000    
   })
 ]
%
% BASIS SET: (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h]
 aluminum: "cc-pV5Z": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      3269000.0000      0.21396200000E-05 -0.55602600000E-06  0.12842300000E-06
      489400.00000      0.16626400000E-04 -0.43230300000E-05  0.99751400000E-06
      111400.00000      0.87516800000E-04 -0.22741300000E-04  0.52548000000E-05
      31560.000000      0.36899000000E-03 -0.96011600000E-04  0.22145000000E-04
      10320.000000      0.13390300000E-02 -0.34837600000E-03  0.80546400000E-04
      3731.0000000      0.43563600000E-02 -0.11383600000E-02  0.26250600000E-03
      1456.0000000      0.12895500000E-01 -0.33874400000E-02  0.78422000000E-03
      604.10000000      0.34820100000E-01 -0.93150500000E-02  0.21503900000E-02
      263.50000000      0.84353000000E-01 -0.23302300000E-01  0.54197400000E-02
      119.80000000      0.17590700000     -0.52348600000E-01  0.12168600000E-01
      56.320000000      0.29209100000     -0.99949900000E-01  0.23682300000E-01
      27.190000000      0.32822000000     -0.15056000000      0.36093700000E-01
      13.260000000      0.18692700000     -0.11912100000      0.30328400000E-01
      6.0520000000      0.31043000000E-01  0.10809100000     -0.30903400000E-01
      2.9810000000     -0.50892200000E-03  0.41112900000     -0.11912600000    
      1.4760000000      0.14883600000E-02  0.45721400000     -0.21114500000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.73340000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.24470000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.10880000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.46720000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      1461.0000000      0.20861300000E-03 -0.37194700000E-04
      346.20000000      0.18100500000E-02 -0.32856300000E-03
      112.20000000      0.97343300000E-02 -0.17426400000E-02
      42.510000000      0.37826600000E-01 -0.69482800000E-02
      17.720000000      0.11089800000     -0.20280700000E-01
      7.8520000000      0.23429500000     -0.44865700000E-01
      3.5710000000      0.34524500000     -0.64327800000E-01
      1.6370000000      0.33143000000     -0.75266600000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.73820000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.25770000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.97730000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.36900000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.3170000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.52600000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.21000000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.84000000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.13000000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.25800000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.51300000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.25200000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.54300000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.44600000000       1.0000000000    
   })
 ]
%
% BASIS SET: (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h]
 silicon: "cc-pV5Z": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      3948000.0000      0.20371200000E-05 -0.54208500000E-06  0.13890700000E-06
      591100.00000      0.15839400000E-04 -0.42167700000E-05  0.10795300000E-05
      134500.00000      0.83359000000E-04 -0.22181300000E-04  0.56862800000E-05
      38120.000000      0.35136100000E-03 -0.93602800000E-04  0.23953700000E-04
      12460.000000      0.12766000000E-02 -0.34011600000E-03  0.87240900000E-04
      4504.0000000      0.41519100000E-02 -0.11106100000E-02  0.28416300000E-03
      1758.0000000      0.12303000000E-01 -0.33087800000E-02  0.84984000000E-03
      729.10000000      0.33310200000E-01 -0.91160200000E-02  0.23352700000E-02
      318.00000000      0.80984500000E-01 -0.22879000000E-01  0.59046600000E-02
      144.60000000      0.17029000000     -0.51711900000E-01  0.13346100000E-01
      67.970000000      0.28687900000     -0.99909100000E-01  0.26288900000E-01
      32.820000000      0.33034000000     -0.15274700000      0.40742600000E-01
      16.030000000      0.19660200000     -0.12750800000      0.36147600000E-01
      7.3960000000      0.35453500000E-01  0.94696300000E-01 -0.30392300000E-01
      3.6610000000     -0.53520400000E-03  0.41403600000     -0.13596100000    
      1.8230000000      0.16146500000E-02  0.46793400000     -0.25014400000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.91470000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.33930000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.15000000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.64380000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      1780.0000000      0.20120600000E-03 -0.42715200000E-04
      421.80000000      0.17493700000E-02 -0.37703900000E-03
      136.70000000      0.94814100000E-02 -0.20224000000E-02
      51.810000000      0.37231300000E-01 -0.81283300000E-02
      21.600000000      0.11076300000     -0.24227200000E-01
      9.5630000000      0.23793300000     -0.54382500000E-01
      4.3500000000      0.35369100000     -0.79905100000E-01
      2.0060000000      0.32883900000     -0.88895800000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.92050000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.35000000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.13810000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.53380000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.12600000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.32100000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.81700000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.0820000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.16900000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.34100000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.68800000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.32000000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.70500000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.58300000000       1.0000000000    
   })
 ]
%
% BASIS SET: (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h]
 phosphorus: "cc-pV5Z": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      4666000.0000      0.19675900000E-05 -0.53415300000E-06  0.14677600000E-06
      698600.00000      0.15296300000E-04 -0.41542200000E-05  0.11406400000E-05
      159000.00000      0.80482600000E-04 -0.21848400000E-04  0.60056800000E-05
      45040.000000      0.33973700000E-03 -0.92327200000E-04  0.25342700000E-04
      14720.000000      0.12329100000E-02 -0.33510900000E-03  0.92160600000E-04
      5323.0000000      0.40134500000E-02 -0.10950800000E-02  0.30056300000E-03
      2076.0000000      0.11912400000E-01 -0.32679800000E-02  0.89988400000E-03
      861.10000000      0.32251100000E-01 -0.89995100000E-02  0.24735400000E-02
      375.70000000      0.78664300000E-01 -0.22652800000E-01  0.62681200000E-02
      170.80000000      0.16645800000     -0.51465000000E-01  0.14259800000E-01
      80.290000000      0.28303900000     -0.10018600000      0.28276900000E-01
      38.770000000      0.33194200000     -0.15507500000      0.44512400000E-01
      18.930000000      0.20335200000     -0.13381800000      0.40721700000E-01
      8.7960000000      0.38318300000E-01  0.87836100000E-01 -0.30190800000E-01
      4.3580000000     -0.38472000000E-03  0.42258100000     -0.15289400000    
      2.1740000000      0.15874400000E-02  0.47489900000     -0.28241100000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.0950000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.44000000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.19450000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.83760000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      2010.0000000      0.21591500000E-03 -0.51144400000E-04
      476.30000000      0.18753600000E-02 -0.44835600000E-03
      154.40000000      0.10174200000E-01 -0.24234000000E-02
      58.510000000      0.39985600000E-01 -0.96982600000E-02
      24.400000000      0.11856300000     -0.29096500000E-01
      10.800000000      0.25181600000     -0.64172600000E-01
      4.9130000000      0.36656500000     -0.94507100000E-01
      2.2690000000      0.31617700000     -0.93470000000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
      1.0430000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.43130000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.17670000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.70090000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.16600000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.41800000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.0540000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.6560000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.21900000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.45000000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.92300000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.41200000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.90300000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.74500000000       1.0000000000    
   })
 ]
%
% BASIS SET: (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h]
 sulfur: "cc-pV5Z": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      5481000.0000      0.18933800000E-05 -0.52291200000E-06  0.15182300000E-06
      820600.00000      0.14721100000E-04 -0.40669000000E-05  0.11800800000E-05
      186700.00000      0.77508400000E-04 -0.21406500000E-04  0.62169900000E-05
      52880.000000      0.32722400000E-03 -0.90454000000E-04  0.26240500000E-04
      17250.000000      0.11936500000E-02 -0.33008000000E-03  0.95904000000E-04
      6226.0000000      0.38839300000E-02 -0.10778200000E-02  0.31267800000E-03
      2429.0000000      0.11533600000E-01 -0.32187400000E-02  0.93632200000E-03
      1007.0000000      0.31274800000E-01 -0.88721700000E-02  0.25779000000E-02
      439.50000000      0.76438700000E-01 -0.22377100000E-01  0.65412100000E-02
      199.80000000      0.16270000000     -0.51057700000E-01  0.14963000000E-01
      93.920000000      0.27932800000     -0.10022500000      0.29894000000E-01
      45.340000000      0.33314500000     -0.15679500000      0.47694600000E-01
      22.150000000      0.20983600000     -0.13974800000      0.44955600000E-01
      10.340000000      0.41597400000E-01  0.81005900000E-01 -0.29300900000E-01
      5.1190000000     -0.45055200000E-03  0.43088300000     -0.16891600000    
      2.5530000000      0.16885500000E-02  0.48168800000     -0.31101400000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.2820000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.54500000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.24110000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.10350000000       1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      2200.0000000      0.23904900000E-03 -0.60856200000E-04
      521.40000000      0.20768600000E-02 -0.53041900000E-03
      169.00000000      0.11236300000E-01 -0.28791500000E-02
      64.050000000      0.44069000000E-01 -0.11439700000E-01
      26.720000000      0.12916800000     -0.34276400000E-01
      11.830000000      0.26908300000     -0.73581100000E-01
      5.3780000000      0.37861100000     -0.10778200000    
      2.4820000000      0.29677900000     -0.87976900000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
      1.1160000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.48480000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.20060000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.79510000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.20500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.51200000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.2810000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      3.2030000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.25500000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.52900000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.0960000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.46300000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.0710000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.87200000000       1.0000000000    
   })
 ]
%
% BASIS SET: (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h]
 chlorine: "cc-pV5Z": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      6410000.0000      0.18135000000E-05 -0.50830300000E-06  0.15380800000E-06
      959600.00000      0.14111800000E-04 -0.39563300000E-05  0.11965400000E-05
      218300.00000      0.74240600000E-04 -0.20809500000E-04  0.62982800000E-05
      61810.000000      0.31413100000E-03 -0.88117500000E-04  0.26645000000E-04
      20140.000000      0.11464200000E-02 -0.32174200000E-03  0.97416200000E-04
      7264.0000000      0.37388800000E-02 -0.10527700000E-02  0.31836000000E-03
      2832.0000000      0.11094600000E-01 -0.31418300000E-02  0.95237700000E-03
      1175.0000000      0.30115200000E-01 -0.86636300000E-02  0.26243000000E-02
      512.60000000      0.73914500000E-01 -0.21935300000E-01  0.66816000000E-02
      233.00000000      0.15825800000     -0.50258400000E-01  0.15359500000E-01
      109.50000000      0.27475300000     -0.99541400000E-01  0.30943200000E-01
      52.860000000      0.33406600000     -0.15764700000      0.50063800000E-01
      25.840000000      0.21758900000     -0.14602400000      0.48978200000E-01
      12.170000000      0.45727800000E-01  0.69223000000E-01 -0.26080700000E-01
      6.0300000000     -0.13473900000E-03  0.43041200000     -0.17842600000    
      3.0120000000      0.16393300000E-02  0.49080200000     -0.33232400000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.5110000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.66040000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.29260000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.12540000000       1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      2548.0000000      0.23570200000E-03 -0.63541000000E-04
      603.70000000      0.20515800000E-02 -0.55325900000E-03
      195.60000000      0.11154300000E-01 -0.30279500000E-02
      74.150000000      0.43981600000E-01 -0.12065000000E-01
      30.940000000      0.12999400000     -0.36634800000E-01
      13.690000000      0.27295900000     -0.79076400000E-01
      6.2290000000      0.38369000000     -0.11742200000    
      2.8780000000      0.29187000000     -0.86094300000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
      1.2820000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.56410000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.23480000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.93120000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.25000000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.61800000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.5290000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      3.7810000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.32000000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.65600000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.3450000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.55600000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.3020000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      1.0530000000       1.0000000000    
   })
 ]
%
% BASIS SET: (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h]
 argon: "cc-pV5Z": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      7401000.0000      0.17500000000E-05 -0.50000000000E-06  0.16000000000E-06
      1108000.0000      0.13610000000E-04 -0.38700000000E-05  0.12100000000E-05
      252100.00000      0.71630000000E-04 -0.20340000000E-04  0.63600000000E-05
      71380.000000      0.30303000000E-03 -0.86090000000E-04  0.26890000000E-04
      23260.000000      0.11060800000E-02 -0.31444000000E-03  0.98340000000E-04
      8390.0000000      0.36067100000E-02 -0.10284100000E-02  0.32129000000E-03
      3271.0000000      0.10713210000E-01 -0.30726700000E-02  0.96200000000E-03
      1357.0000000      0.29106770000E-01 -0.84753200000E-02  0.26524500000E-02
      592.00000000      0.71660110000E-01 -0.21520080000E-01  0.67703500000E-02
      269.10000000      0.15414053000     -0.49449320000E-01  0.15617270000E-01
      126.50000000      0.27041707000     -0.98775920000E-01  0.31716660000E-01
      61.030000000      0.33485470000     -0.15830822000      0.51997420000E-01
      29.860000000      0.22434631000     -0.15140298000      0.52475140000E-01
      14.170000000      0.50002840000E-01  0.58242640000E-01 -0.22641470000E-01
      7.0220000000      0.64590000000E-04  0.42938305000     -0.18606229000    
      3.5110000000      0.16864100000E-02  0.49908884000     -0.35014547000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.7580000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.78410000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.34800000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.14910000000       1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      2927.0000000      0.23199000000E-03 -0.64910000000E-04
      693.50000000      0.20232900000E-02 -0.56531000000E-03
      224.70000000      0.11034010000E-01 -0.31098800000E-02
      85.170000000      0.43839700000E-01 -0.12469640000E-01
      35.530000000      0.13035904000     -0.38224650000E-01
      15.730000000      0.27574991000     -0.83079180000E-01
      7.1650000000      0.38764330000     -0.12459409000    
      3.3220000000      0.28740741000     -0.83297130000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
      1.4780000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.65520000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.27510000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.10970000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.30900000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.77000000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.9170000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      4.7760000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.40800000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.82500000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.6680000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.66500000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.5620000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      1.2640000000       1.0000000000    
   })
 ]
%
% BASIS SET: (26s,18p,8d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h]
 calcium: "cc-pV5Z": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      28249600.000      0.43000000000E-06 -0.12000000000E-06  0.40000000000E-07 -0.10000000000E-07
      4250190.0000      0.32900000000E-05 -0.96000000000E-06  0.33000000000E-06 -0.80000000000E-07
      975014.00000      0.17140000000E-04 -0.49700000000E-05  0.17200000000E-05 -0.41000000000E-06
      277446.00000      0.72280000000E-04 -0.20990000000E-04  0.72400000000E-05 -0.17300000000E-05
      90454.700000      0.26522000000E-03 -0.77010000000E-04  0.26560000000E-04 -0.63400000000E-05
      32515.900000      0.87484000000E-03 -0.25431000000E-03  0.87720000000E-04 -0.20940000000E-04
      12610.600000      0.26499100000E-02 -0.77168000000E-03  0.26618000000E-03 -0.63560000000E-04
      5190.7700000      0.74844700000E-02 -0.21908300000E-02  0.75622000000E-03 -0.18056000000E-03
      2242.3300000      0.19730930000E-01 -0.58356700000E-02  0.20161800000E-02 -0.48155000000E-03
      1011.5300000      0.47797990000E-01 -0.14468690000E-01  0.50120300000E-02 -0.11972100000E-02
      475.54700000      0.10359562000     -0.32803840000E-01  0.11414850000E-01 -0.27288900000E-02
      232.07200000      0.19293018000     -0.66744350000E-01  0.23454260000E-01 -0.56118700000E-02
      116.87400000      0.28626757000     -0.11668667000      0.41737840000E-01 -0.10013050000E-01
      60.342700000      0.29278494000     -0.15919701000      0.58943050000E-01 -0.14190510000E-01
      31.524400000      0.16312798000     -0.11620650000      0.45034190000E-01 -0.10921700000E-01
      16.030800000      0.32216880000E-01  0.10547012000     -0.44376180000E-01  0.10863430000E-01
      8.4599200000      0.59258000000E-03  0.42483472000     -0.21875449000      0.55014930000E-01
      4.5271800000      0.10479000000E-02  0.45779736000     -0.36363043000      0.96882140000E-01
      2.4185900000     -0.38379000000E-03  0.16619966000     -0.15422068000      0.39479680000E-01
      1.2512900000      0.15772000000E-03  0.14623860000E-01  0.35238152000     -0.10866983000    
     0.64343000000     -0.14357000000E-03  0.20465400000E-02  0.61412099000     -0.22728320000    
     0.32918000000      0.57700000000E-04  0.19519000000E-03  0.30037275000     -0.25708490000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.14239000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.78190000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.37630000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.18290000000E-01   1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      406353.00000      0.23000000000E-06 -0.70000000000E-07  0.20000000000E-07
      13600.700000      0.23930000000E-04 -0.77900000000E-05  0.16200000000E-05
      3235.4700000      0.21218000000E-03 -0.69080000000E-04  0.14390000000E-04
      1053.0500000      0.12273300000E-02 -0.40059000000E-03  0.83540000000E-04
      403.56900000      0.54527700000E-02 -0.17849000000E-02  0.37208000000E-03
      171.49000000      0.19626690000E-01 -0.64832000000E-02  0.13533300000E-02
      78.236300000      0.58279930000E-01 -0.19562440000E-01  0.40864200000E-02
      37.606500000      0.13955299000     -0.48247670000E-01  0.10110730000E-01
      18.709000000      0.25592562000     -0.91286110000E-01  0.19167250000E-01
      9.5004100000      0.33998132000     -0.12842086000      0.27161320000E-01
      4.9055700000      0.27304774000     -0.99522920000E-01  0.20807740000E-01
      2.5267000000      0.96441480000E-01  0.90123840000E-01 -0.23085150000E-01
      1.2713900000      0.95523100000E-02  0.35519880000     -0.85510940000E-01
     0.62601000000      0.67589000000E-03  0.44448891000     -0.11794499000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.30099000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.11769000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.51160000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.21420000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      39.562800000      0.34460000000E-02
      11.437300000      0.21360000000E-01
      3.9674300000      0.75448000000E-01
      1.5247800000      0.17152800000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.59047000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.21914000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.79570000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.28340000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.86000000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.25800000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.77410000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.10120000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.30230000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.25340000000       1.0000000000    
   })
 ]
%
% BASIS SET: (26s,17p,13d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h]
 gallium: "cc-pV5Z": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      108615220.00      0.24000000000E-06 -0.70000000000E-07  0.30000000000E-07 -0.70000000000E-08
      16264540.000      0.18600000000E-05 -0.58000000000E-06  0.22000000000E-06 -0.51000000000E-07
      3700111.6000      0.98000000000E-05 -0.30300000000E-05  0.11600000000E-05 -0.27000000000E-06
      1047169.1000      0.41520000000E-04 -0.12870000000E-04  0.49100000000E-05 -0.11420000000E-05
      341067.57000      0.15205000000E-03 -0.47140000000E-04  0.17980000000E-04 -0.41830000000E-05
      122771.54000      0.50077000000E-03 -0.15530000000E-03  0.59200000000E-04 -0.13781000000E-04
      47659.578000      0.15187000000E-02 -0.47180000000E-03  0.18010000000E-03 -0.41882000000E-04
      19633.354000      0.43025000000E-02 -0.13405000000E-02  0.51140000000E-03 -0.11902300000E-03
      8488.7347000      0.11452300000E-01 -0.35955000000E-02  0.13740000000E-02 -0.31960000000E-03
      3823.1381000      0.28564000000E-01 -0.91016000000E-02  0.34818000000E-02 -0.81070000000E-03
      1784.4755000      0.65748500000E-01 -0.21636000000E-01  0.83169000000E-02 -0.19360000000E-02
      860.05305000      0.13528950000     -0.47336500000E-01  0.18318000000E-01 -0.42722000000E-02
      426.69867000      0.23455140000     -0.92499700000E-01  0.36390300000E-01 -0.84945000000E-02
      217.26161000      0.30783510000     -0.15043510000      0.60808300000E-01 -0.14270900000E-01
      112.96987000      0.25299470000     -0.17212270000      0.73293900000E-01 -0.17268100000E-01
      59.449441000      0.96010400000E-01 -0.44017900000E-01  0.19741600000E-01 -0.47782000000E-02
      30.782256000      0.97885000000E-02  0.29738280000     -0.16129700000      0.39492700000E-01
      16.423212000      0.59120000000E-03  0.52797480000     -0.40219480000      0.10272000000    
      8.7578890000     -0.55400000000E-04  0.30089050000     -0.29272480000      0.77352900000E-01
      4.4096290000      0.13800000000E-04  0.45881900000E-01  0.27069420000     -0.84956500000E-01
      2.2494490000     -0.64200000000E-04  0.12828000000E-02  0.63597590000     -0.22198340000    
      1.1261150000      0.16900000000E-04  0.12588000000E-02  0.37024890000     -0.25320890000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.51548600000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.24257800000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.10708600000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.46988000000E-01   1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      32152.190000      0.28300000000E-04 -0.10700000000E-04  0.17000000000E-05
      7609.3842000      0.25290000000E-03 -0.95800000000E-04  0.15800000000E-04
      2471.4744000      0.14686000000E-02 -0.55820000000E-03  0.90800000000E-04
      946.06363000      0.65627000000E-02 -0.25040000000E-02  0.41200000000E-03
      401.94711000      0.23802300000E-01 -0.91996000000E-02  0.14984000000E-02
      183.64688000      0.70894500000E-01 -0.27997300000E-01  0.46252000000E-02
      88.533264000      0.16763840000     -0.68874600000E-01  0.11271300000E-01
      44.270355000      0.29597540000     -0.12738430000      0.21321200000E-01
      22.723083000      0.34886100000     -0.15858890000      0.25952300000E-01
      11.823141000      0.21754960000     -0.42496800000E-01  0.66320000000E-02
      6.0421350000      0.52051100000E-01  0.24414400000     -0.50170400000E-01
      3.0317540000      0.34378000000E-02  0.44591110000     -0.84297700000E-01
      1.4933660000      0.98330000000E-03  0.35295220000     -0.90302300000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.70972700000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.24859300000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.94395000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.35887000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1040.5046000      0.89200000000E-04
      314.59714000      0.86250000000E-03
      122.78760000      0.50094000000E-02
      54.760369000      0.19964900000E-01
      26.298944000      0.58321400000E-01
      13.263445000      0.13168680000    
      6.8850650000      0.22186760000    
      3.5795250000      0.28250590000    
      1.8315640000      0.28319890000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.91290900000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.43534000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.18851800000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.75800000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.13400000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.28260000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.59600000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.27500000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.61460000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.49860000000       1.0000000000    
   })
 ]
%
% BASIS SET: (26s,17p,13d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h]
 germanium: "cc-pV5Z": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      122001190.00      0.22000000000E-06 -0.70000000000E-07  0.30000000000E-07 -0.70000000000E-08
      18257470.000      0.17500000000E-05 -0.54000000000E-06  0.21000000000E-06 -0.54000000000E-07
      4150821.5000      0.92000000000E-05 -0.28600000000E-05  0.11000000000E-05 -0.28300000000E-06
      1174101.8000      0.38990000000E-04 -0.12130000000E-04  0.46700000000E-05 -0.11200000000E-05
      382309.15000      0.14280000000E-03 -0.44430000000E-04  0.17130000000E-04 -0.43910000000E-05
      137607.96000      0.47030000000E-03 -0.14640000000E-03  0.56400000000E-04 -0.14461000000E-04
      53419.242000      0.14267000000E-02 -0.44470000000E-03  0.17150000000E-03 -0.43965000000E-04
      22005.756000      0.40434000000E-02 -0.12637000000E-02  0.48720000000E-03 -0.12490000000E-03
      9513.8479000      0.10773200000E-01 -0.33920000000E-02  0.13097000000E-02 -0.33580000000E-03
      4284.1756000      0.26927300000E-01 -0.85979000000E-02  0.33232000000E-02 -0.85250000000E-03
      1999.1664000      0.62237400000E-01 -0.20496400000E-01  0.79591000000E-02 -0.20424000000E-02
      963.24716000      0.12903820000     -0.45057100000E-01  0.17609700000E-01 -0.45245000000E-02
      477.80500000      0.22673120000     -0.88792200000E-01  0.35257600000E-01 -0.90744000000E-02
      243.31589000      0.30489030000     -0.14662990000      0.59768700000E-01 -0.15448300000E-01
      126.63999000      0.26176620000     -0.17431400000      0.74740600000E-01 -0.19433800000E-01
      66.783579000      0.10763480000     -0.61165600000E-01  0.27786300000E-01 -0.73289000000E-02
      34.416084000      0.12623400000E-01  0.27166900000     -0.14728780000      0.39648500000E-01
      18.372814000      0.39180000000E-03  0.52802260000     -0.39742020000      0.11217960000    
      9.8054610000      0.81200000000E-04  0.32401380000     -0.32056660000      0.93568600000E-01
      4.9694030000     -0.48900000000E-04  0.54417700000E-01  0.23319680000     -0.80645900000E-01
      2.5486230000     -0.31700000000E-04  0.14463000000E-02  0.64248900000     -0.25011090000    
      1.2845940000     -0.10900000000E-05  0.14248000000E-02  0.39666840000     -0.29780990000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.58335300000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.29343900000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.13267200000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.59239000000E-01   1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      32314.970000      0.31600000000E-04 -0.12200000000E-04  0.24000000000E-05
      7648.2002000      0.28200000000E-03 -0.10840000000E-03  0.21400000000E-04
      2484.2114000      0.16353000000E-02 -0.63110000000E-03  0.12430000000E-03
      951.00305000      0.72864000000E-02 -0.28243000000E-02  0.55890000000E-03
      404.04833000      0.26293100000E-01 -0.10331700000E-01  0.20383000000E-02
      184.60354000      0.77594300000E-01 -0.31210200000E-01  0.62016000000E-02
      88.964128000      0.18036530000     -0.75595400000E-01  0.15010600000E-01
      44.447742000      0.30953540000     -0.13629440000      0.27412700000E-01
      22.799075000      0.34547520000     -0.15901500000      0.31779600000E-01
      11.835928000      0.19632900000     -0.14980500000E-01  0.92280000000E-03
      6.0112940000      0.40906800000E-01  0.28682250000     -0.69834200000E-01
      2.9957840000      0.24197000000E-02  0.46266560000     -0.11196000000    
      1.4695700000      0.80030000000E-03  0.31685050000     -0.99356500000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.69068100000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.28616000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.11774200000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.47385000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1226.7982000      0.76300000000E-04
      371.23223000      0.74250000000E-03
      144.89099000      0.43756000000E-02
      64.604130000      0.17925700000E-01
      31.039737000      0.53925300000E-01
      15.643870000      0.12571910000    
      8.1258220000      0.21915660000    
      4.2397620000      0.28606620000    
      2.1863860000      0.28965040000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.1038710000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.53381100000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.23135500000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.95300000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.16300000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.32970000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.67090000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.31600000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.70340000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.58150000000       1.0000000000    
   })
 ]
%
% BASIS SET: (26s,17p,13d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h]
 arsenic: "cc-pV5Z": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      137507530.00      0.21000000000E-06 -0.70000000000E-07  0.30000000000E-07 -0.70000000000E-08
      20515052.000      0.16300000000E-05 -0.51000000000E-06  0.20000000000E-06 -0.55000000000E-07
      4648716.4000      0.86500000000E-05 -0.27000000000E-05  0.10500000000E-05 -0.28900000000E-06
      1311264.6000      0.36760000000E-04 -0.11470000000E-04  0.44700000000E-05 -0.12300000000E-05
      426185.86000      0.13488000000E-03 -0.42100000000E-04  0.16400000000E-04 -0.45170000000E-05
      153237.06000      0.44460000000E-03 -0.13880000000E-03  0.54040000000E-04 -0.14884000000E-04
      59459.404000      0.13488000000E-02 -0.42180000000E-03  0.16430000000E-03 -0.45265000000E-04
      24492.812000      0.38231000000E-02 -0.11984000000E-02  0.46690000000E-03 -0.12858200000E-03
      10590.253000      0.10190800000E-01 -0.32174000000E-02  0.12552000000E-02 -0.34580100000E-03
      4769.7841000      0.25502700000E-01 -0.81598000000E-02  0.31869000000E-02 -0.87803100000E-03
      2226.3698000      0.59110400000E-01 -0.19483400000E-01  0.76432000000E-02 -0.21073000000E-02
      1073.0862000      0.12328880000     -0.42978700000E-01  0.16966900000E-01 -0.46817000000E-02
      532.50059000      0.21917430000     -0.85298700000E-01  0.34190900000E-01 -0.94558000000E-02
      271.29755000      0.30136120000     -0.14284020000      0.58728700000E-01 -0.16299000000E-01
      141.31195000      0.26948920000     -0.17572820000      0.75885600000E-01 -0.21213800000E-01
      74.584433000      0.11912700000     -0.76412700000E-01  0.35061400000E-01 -0.98944000000E-02
      38.298338000      0.15698000000E-01  0.24665750000     -0.13386230000      0.38637900000E-01
      20.469130000      0.20470000000E-03  0.52538240000     -0.39136340000      0.11888930000    
      10.939578000      0.22360000000E-03  0.34597240000     -0.34628200000      0.10889900000    
      5.5903670000     -0.11680000000E-03  0.63953300000E-01  0.19413270000     -0.72207900000E-01
      2.8828590000      0.41900000000E-05  0.18299000000E-02  0.64519860000     -0.27180000000    
      1.4660860000     -0.21670000000E-04  0.15645000000E-02  0.42348130000     -0.33716620000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.67483900000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.34639900000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.15928900000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.72109000000E-01   1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      34166.161000      0.32200000000E-04 -0.12600000000E-04  0.28000000000E-05
      8086.5608000      0.28680000000E-03 -0.11190000000E-03  0.24900000000E-04
      2626.5114000      0.16633000000E-02 -0.65160000000E-03  0.14510000000E-03
      1005.3950000      0.74125000000E-02 -0.29173000000E-02  0.65040000000E-03
      427.12735000      0.26751200000E-01 -0.10673800000E-01  0.23818000000E-02
      195.15113000      0.78894400000E-01 -0.32245500000E-01  0.72207000000E-02
      94.054308000      0.18299160000     -0.77973100000E-01  0.17531800000E-01
      46.999880000      0.31249410000     -0.14010380000      0.31741400000E-01
      24.117457000      0.34453220000     -0.16071320000      0.36544900000E-01
      12.519982000      0.19164360000     -0.76703000000E-02 -0.16024000000E-02
      6.3573250000      0.38713600000E-01  0.30079830000     -0.82464400000E-01
      3.1680520000      0.22418000000E-02  0.47158780000     -0.13443720000    
      1.5534810000      0.72090000000E-03  0.30320640000     -0.10516860000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.71032500000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.32095500000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.13935700000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.58410000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1424.4506000      0.66600000000E-04
      431.06676000      0.65370000000E-03
      168.12864000      0.39041000000E-02
      74.866724000      0.16391900000E-01
      35.945855000      0.50623200000E-01
      18.098474000      0.12110210000    
      9.4057800000      0.21681690000    
      4.9239040000      0.28874520000    
      2.5564930000      0.29477690000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.3042330000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.63711800000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.27579500000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.11530000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.19600000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.38590000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.75990000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.37000000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.80920000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.67730000000       1.0000000000    
   })
 ]
%
% BASIS SET: (26s,17p,13d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h]
 selenium: "cc-pV5Z": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      154432250.00      0.19000000000E-06 -0.60000000000E-07  0.20000000000E-07 -0.70000000000E-08
      23129212.000      0.15100000000E-05 -0.47000000000E-06  0.19000000000E-06 -0.54000000000E-07
      5261792.9000      0.79600000000E-05 -0.24900000000E-05  0.98000000000E-06 -0.28700000000E-06
      1488816.7000      0.33750000000E-04 -0.10560000000E-04  0.41500000000E-05 -0.12140000000E-05
      484656.56000      0.12372000000E-03 -0.38730000000E-04  0.15240000000E-04 -0.44560000000E-05
      174270.63000      0.40839000000E-03 -0.12786000000E-03  0.50310000000E-04 -0.14706000000E-04
      67529.090000      0.12431000000E-02 -0.38980000000E-03  0.15346000000E-03 -0.44871000000E-04
      27750.837000      0.35389000000E-02 -0.11123000000E-02  0.43780000000E-03 -0.12798900000E-03
      11964.216000      0.94822000000E-02 -0.30007000000E-02  0.11827000000E-02 -0.34570200000E-03
      5370.7148000      0.23890100000E-01 -0.76563000000E-02  0.30208000000E-02 -0.88340000000E-03
      2497.3194000      0.55875700000E-01 -0.18422100000E-01  0.72992000000E-02 -0.21363000000E-02
      1198.7679000      0.11791040000     -0.41018400000E-01  0.16352800000E-01 -0.47892000000E-02
      592.58026000      0.21279620000     -0.82302600000E-01  0.33296200000E-01 -0.97758000000E-02
      300.97708000      0.29893040000     -0.13988400000      0.58013900000E-01 -0.17087700000E-01
      156.46024000      0.27656510000     -0.17703370000      0.77023300000E-01 -0.22865600000E-01
      82.476086000      0.12929410000     -0.88776100000E-01  0.41106500000E-01 -0.12302800000E-01
      42.270887000      0.18587500000E-01  0.22515370000     -0.12257820000      0.37525400000E-01
      22.630220000      0.77300000000E-04  0.52071710000     -0.38533970000      0.12443420000    
      12.122374000      0.34270000000E-03  0.36450930000     -0.36750730000      0.12311950000    
      6.2491700000     -0.17530000000E-03  0.73616900000E-01  0.15743400000     -0.62433000000E-01
      3.2426780000      0.35700000000E-04  0.23540000000E-02  0.64408720000     -0.28948340000    
      1.6663620000     -0.40650000000E-04  0.16947000000E-02  0.44822090000     -0.37443990000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.78726400000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.40297200000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.18709600000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.84706000000E-01   1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      36511.337000      0.32000000000E-04 -0.12700000000E-04  0.31000000000E-05
      8640.5510000      0.28540000000E-03 -0.11300000000E-03  0.27300000000E-04
      2805.6911000      0.16567000000E-02 -0.65820000000E-03  0.15930000000E-03
      1073.4961000      0.73955000000E-02 -0.29528000000E-02  0.71360000000E-03
      455.77475000      0.26754300000E-01 -0.10828900000E-01  0.26260000000E-02
      208.09432000      0.79098900000E-01 -0.32812400000E-01  0.79667000000E-02
      100.23111000      0.18379670000     -0.79507000000E-01  0.19444000000E-01
      50.073522000      0.31380410000     -0.14302740000      0.35132800000E-01
      25.700262000      0.34436500000     -0.16277870000      0.40402800000E-01
      13.346792000      0.18985910000     -0.42983000000E-02 -0.33969000000E-02
      6.7870510000      0.37919300000E-01  0.30918290000     -0.92099900000E-01
      3.3916540000      0.21781000000E-02  0.47760130000     -0.15350900000    
      1.6703270000      0.65900000000E-03  0.29285260000     -0.10587050000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.75259900000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.34681300000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.15185500000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.63856000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1635.0663000      0.59100000000E-04
      494.67266000      0.58400000000E-03
      192.84388000      0.35256000000E-02
      85.782195000      0.15112700000E-01
      41.149966000      0.47844600000E-01
      20.678170000      0.11743450000    
      10.726386000      0.21590740000    
      5.6124540000      0.29292160000    
      2.9203760000      0.30008640000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.4981840000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.73599900000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.31600400000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.13310000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.21000000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.42110000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.84420000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.38500000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.86590000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.72350000000       1.0000000000    
   })
 ]
%
% BASIS SET: (26s,17p,13d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h]
 bromine: "cc-pV5Z": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      165735150.00      0.19000000000E-06 -0.60000000000E-07  0.20000000000E-07 -0.70000000000E-08
      24774379.000      0.14900000000E-05 -0.47000000000E-06  0.19000000000E-06 -0.57000000000E-07
      5628202.0000      0.78800000000E-05 -0.24700000000E-05  0.98000000000E-06 -0.30100000000E-06
      1591899.7000      0.33390000000E-04 -0.10480000000E-04  0.41600000000E-05 -0.12760000000E-05
      518263.80000      0.12231000000E-03 -0.38400000000E-04  0.15260000000E-04 -0.46780000000E-05
      186490.92000      0.40321000000E-03 -0.12660000000E-03  0.50310000000E-04 -0.15416000000E-04
      72332.493000      0.12256400000E-02 -0.38545000000E-03  0.15325000000E-03 -0.46975000000E-04
      29761.135000      0.34823500000E-02 -0.10976100000E-02  0.43637000000E-03 -0.13372100000E-03
      12851.712000      0.93085600000E-02 -0.29537900000E-02  0.11758000000E-02 -0.36048500000E-03
      5780.9430000      0.23388300000E-01 -0.75146000000E-02  0.29946000000E-02 -0.91797600000E-03
      2695.0098000      0.54553000000E-01 -0.18023000000E-01  0.72119000000E-02 -0.22129000000E-02
      1297.6604000      0.11494790000     -0.40025500000E-01  0.16115100000E-01 -0.49473000000E-02
      643.63493000      0.20792250000     -0.80291900000E-01  0.32794300000E-01 -0.10095100000E-01
      327.95194000      0.29515960000     -0.13721660000      0.57430900000E-01 -0.17732400000E-01
      170.92262000      0.27987660000     -0.17694390000      0.77618700000E-01 -0.24165300000E-01
      90.250141000      0.13697520000     -0.97703300000E-01  0.45646400000E-01 -0.14318000000E-01
      46.292467000      0.21215400000E-01  0.20676330000     -0.11311710000      0.36281200000E-01
      24.848661000     -0.25400000000E-04  0.51484190000     -0.37955960000      0.12865520000    
      13.347137000      0.45700000000E-03  0.37992060000     -0.38514940000      0.13568880000    
      6.9482580000     -0.23480000000E-03  0.83012800000E-01  0.12368510000     -0.51676400000E-01
      3.6250750000      0.68580000000E-04  0.32157000000E-02  0.64061380000     -0.30307240000    
      1.8821530000     -0.61160000000E-04  0.17129000000E-02  0.47074360000     -0.40738380000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.91082200000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.46395700000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.21693300000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.98406000000E-01   1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      39391.530000      0.31200000000E-04 -0.12500000000E-04  0.32000000000E-05
      9325.2225000      0.27800000000E-03 -0.11160000000E-03  0.28800000000E-04
      3028.9943000      0.16138000000E-02 -0.64990000000E-03  0.16840000000E-03
      1159.5145000      0.72049000000E-02 -0.29159000000E-02  0.75430000000E-03
      492.68131000      0.26087300000E-01 -0.10700900000E-01  0.27801000000E-02
      225.17451000      0.77297100000E-01 -0.32495100000E-01  0.84462000000E-02
      108.59326000      0.18047750000     -0.79112300000E-01  0.20737600000E-01
      54.336079000      0.31061260000     -0.14352520000      0.37754200000E-01
      27.936650000      0.34542970000     -0.16582480000      0.44206200000E-01
      14.539626000      0.19485150000     -0.10659100000E-01 -0.21775000000E-02
      7.4213070000      0.40386000000E-01  0.30506620000     -0.97953000000E-01
      3.7303890000      0.23091000000E-02  0.48135630000     -0.16926560000    
      1.8541270000      0.67150000000E-03  0.29427690000     -0.11174900000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.84533700000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.39215200000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.17276700000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.72908000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1850.6354000      0.53800000000E-04
      557.07125000      0.54020000000E-03
      216.48687000      0.33012000000E-02
      96.138850000      0.14355100000E-01
      46.126380000      0.46116800000E-01
      23.201164000      0.11478730000    
      12.055926000      0.21453690000    
      6.3255450000      0.29531310000    
      3.3049220000      0.30409380000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.7042530000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.83994000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.35695300000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.15200000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.25500000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.49550000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.96270000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.43900000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.97680000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.81930000000       1.0000000000    
   })
 ]
%
% BASIS SET: (26s,17p,13d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h]
 krypton: "cc-pV5Z": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      182822090.00      0.18000000000E-06 -0.57000000000E-06  0.20000000000E-07 -0.60000000000E-08
      27356156.000      0.14200000000E-05 -0.45000000000E-06  0.18000000000E-06 -0.57000000000E-07
      6221170.4000      0.74600000000E-05 -0.23500000000E-05  0.94000000000E-06 -0.30000000000E-06
      1760277.9000      0.31590000000E-04 -0.99400000000E-05  0.39900000000E-05 -0.12700000000E-05
      573193.82000      0.11575000000E-03 -0.36400000000E-04  0.14620000000E-04 -0.46580000000E-05
      206258.45000      0.38150000000E-03 -0.12010000000E-03  0.48190000000E-04 -0.15347000000E-04
      80026.669000      0.11590000000E-02 -0.36540000000E-03  0.14670000000E-03 -0.46736000000E-04
      32939.084000      0.32934000000E-02 -0.10407000000E-02  0.41770000000E-03 -0.13302200000E-03
      14222.633000      0.88161000000E-02 -0.28038000000E-02  0.11267000000E-02 -0.35906200000E-03
      6393.0707000      0.22218000000E-01 -0.71509000000E-02  0.28769000000E-02 -0.91650000000E-03
      2976.4538000      0.52088100000E-01 -0.17220400000E-01  0.69549000000E-02 -0.22184000000E-02
      1430.5254000      0.11063560000     -0.38480000000E-01  0.15636500000E-01 -0.49883000000E-02
      707.92621000      0.20253260000     -0.77862800000E-01  0.32080100000E-01 -0.10266100000E-01
      359.84847000      0.29263500000     -0.13474230000      0.56868900000E-01 -0.18244500000E-01
      187.14965000      0.28512240000     -0.17761480000      0.78484500000E-01 -0.25411000000E-01
      98.634523000      0.14550640000     -0.10684130000      0.50339800000E-01 -0.16393100000E-01
      50.547869000      0.23993900000E-01  0.18961320000     -0.10427420000      0.34697700000E-01
      27.167004000     -0.94900000000E-04  0.50918710000     -0.37437610000      0.13212830000    
      14.615098000      0.55780000000E-03  0.39398590000     -0.40111310000      0.14709250000    
      7.6513520000     -0.28700000000E-03  0.91903200000E-01  0.96838800000E-01 -0.41821600000E-01
      3.9972630000      0.96600000000E-04  0.39195000000E-02  0.64287760000     -0.31952400000    
      2.0858530000     -0.78400000000E-04  0.17496000000E-02  0.48606000000     -0.43632860000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.0147970000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.51978800000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.24510300000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.11189600000       1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      42993.056000      0.29700000000E-04 -0.12100000000E-04  0.33000000000E-05
      10173.723000      0.26510000000E-03 -0.10780000000E-03  0.29300000000E-04
      3303.1057000      0.15416000000E-02 -0.62900000000E-03  0.17130000000E-03
      1263.5400000      0.69065000000E-02 -0.28323000000E-02  0.76950000000E-03
      536.36546000      0.25139700000E-01 -0.10446200000E-01  0.28514000000E-02
      244.87617000      0.75012400000E-01 -0.31940000000E-01  0.87204000000E-02
      117.99117000      0.17674330000     -0.78459900000E-01  0.21618100000E-01
      59.021248000      0.30751350000     -0.14397190000      0.39802400000E-01
      30.356067000      0.34706440000     -0.16917030000      0.47477500000E-01
      15.819977000      0.20028020000     -0.17596600000E-01 -0.47730000000E-03
      8.1045800000      0.43050800000E-01  0.30026490000     -0.10218910000    
      4.0979640000      0.24772000000E-02  0.48476610000     -0.18236110000    
      2.0560610000      0.67890000000E-03  0.29672480000     -0.11733630000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.95214500000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.44477400000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.19749600000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.83823000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2067.4360000      0.49600000000E-04
      625.69371000      0.49440000000E-03
      243.94679000      0.30265000000E-02
      108.42373000      0.13346100000E-01
      52.005216000      0.43786900000E-01
      26.115405000      0.11143880000    
      13.546748000      0.21303410000    
      7.1058100000      0.29792410000    
      3.7215540000      0.30796600000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.9291200000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.95582600000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.40519700000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.17410000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.31500000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.58700000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.0940000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.50100000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.1040000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.93030000000       1.0000000000    
   })
 ]
)
mpqc-2.3.1/lib/basis/cc-pv6z.kv0000644001335200001440000014452510043114674015546 0ustar  cljanssusers%BASIS "cc-pV6Z" CARTESIAN
basis:(
%Elements                             References
%--------                             ----------
%H:         K.A. Peterson, D.E. Woon and T. H. Dunning, Jr., (to be published).
%B - Ne:    A. K. Wilson, T. v. Mourik and T. H. Dunning, Jr., J. Mol. Struct.
%           (THEOCHEM) 388, 339 (1997).
%
%
% BASIS SET: (10s,5p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
 hydrogen: "cc-pV6Z": [
  (type: [am = s]
   {exp coef:0} = {
      1776.7755600      0.44000000000E-04
      254.01771200      0.37200000000E-03
      54.698039000      0.20940000000E-02
      15.018344000      0.88630000000E-02
      4.9150780000      0.30540000000E-01
   })
  (type: [am = s]
   {exp coef:0} = {
      1.7949240000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.71071600000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.30480200000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.13804600000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.62157000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      8.6490000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      3.4300000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.3600000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.53900000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.21400000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      4.4530000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.9580000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.86100000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.37800000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      4.1000000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.7800000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.77300000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      3.1990000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.3260000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      2.6530000000       1.0000000000    
   })
 ]
%
% BASIS SET: (10s,5p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
 helium: "cc-pV6Z": [
  (type: [am = s]
   {exp coef:0} = {
      4785.0000000      0.60000000000E-06
      717.00000000      0.47000000000E-05
      163.20000000      0.24400000000E-04
      46.260000000      0.10120000000E-03
      15.100000000      0.34860000000E-03
   })
  (type: [am = s]
   {exp coef:0} = {
      5.4370000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.0880000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.82970000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.33660000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.13690000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.38700000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.98400000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      2.4980000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      6.3420000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      16.104000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.74700000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.9100000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      4.8860000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      12.498000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.2920000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      3.4620000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      9.2760000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      2.2360000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      6.5860000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      4.1590000000       1.0000000000    
   })
 ]
%
% BASIS SET: (16s,10p,5d,4f,3g,2h,1i) -> [7s,6p,5d,4f,3g,2h,1i]
 boron: "cc-pV6Z": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      210400.00000      0.58300000000E-05 -0.11800000000E-05
      31500.000000      0.45320000000E-04 -0.91500000000E-05
      7169.0000000      0.23838000000E-03 -0.48190000000E-04
      2030.0000000      0.10057000000E-02 -0.20306000000E-03
      662.50000000      0.36449600000E-02 -0.73917000000E-03
      239.20000000      0.11736280000E-01 -0.23860300000E-02
      93.260000000      0.33807020000E-01 -0.69865400000E-02
      38.640000000      0.85565930000E-01 -0.18115940000E-01
      16.780000000      0.18260322000     -0.41231290000E-01
      7.5410000000      0.30583760000     -0.77813530000E-01
      3.4820000000      0.34080347000     -0.12123181000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.6180000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.62700000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.29340000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.13100000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.58150000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      192.50000000      0.13490000000E-03
      45.640000000      0.11474100000E-02
      14.750000000      0.58479300000E-02
      5.5030000000      0.21170910000E-01
      2.2220000000      0.62668720000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.95900000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.43140000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.19690000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.90330000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.40660000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.8860000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.2670000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.55600000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.24400000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.10700000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.6510000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.80020000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.38780000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.18800000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.6469000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.78890000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.37790000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      1.3120000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.58060000000       1.0000000000    
   })
  (type: [(am = i puream = 1)]
   {exp coef:0} = {
     0.98470000000       1.0000000000    
   })
 ]
%
% BASIS SET: (16s,10p,5d,4f,3g,2h,1i) -> [7s,6p,5d,4f,3g,2h,1i]
 carbon: "cc-pV6Z": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      312100.00000      0.56700000000E-05 -0.12100000000E-05
      46740.000000      0.44100000000E-04 -0.93900000000E-05
      10640.000000      0.23190000000E-03 -0.49470000000E-04
      3013.0000000      0.97897000000E-03 -0.20857000000E-03
      982.80000000      0.35516300000E-02 -0.76015000000E-03
      354.80000000      0.11440610000E-01 -0.24546900000E-02
      138.40000000      0.32998550000E-01 -0.72015300000E-02
      57.350000000      0.84053470000E-01 -0.18807420000E-01
      24.920000000      0.18067613000     -0.43250010000E-01
      11.230000000      0.30491140000     -0.82597330000E-01
      5.2010000000      0.34141570000     -0.12857592000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.4260000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.96730000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.44560000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.19710000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.86350000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      295.20000000      0.14249000000E-03
      69.980000000      0.12201000000E-02
      22.640000000      0.63369600000E-02
      8.4850000000      0.23518750000E-01
      3.4590000000      0.69904470000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
      1.5040000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.67830000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.30870000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.14000000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.61780000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      4.5420000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.9790000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.86210000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.37560000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.16360000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      2.6310000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.2550000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.59880000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.28570000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      2.6520000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.2040000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.54700000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      2.0300000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.85110000000       1.0000000000    
   })
  (type: [(am = i puream = 1)]
   {exp coef:0} = {
      1.4910000000       1.0000000000    
   })
 ]
%
% BASIS SET: (16s,10p,5d,4f,3g,2h,1i) -> [7s,6p,5d,4f,3g,2h,1i]
 nitrogen: "cc-pV6Z": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      432300.00000      0.55900000000E-05 -0.12300000000E-05
      64700.000000      0.43510000000E-04 -0.95800000000E-05
      14720.000000      0.22893000000E-03 -0.50510000000E-04
      4170.0000000      0.96502000000E-03 -0.21264000000E-03
      1361.0000000      0.35021900000E-02 -0.77534000000E-03
      491.20000000      0.11292120000E-01 -0.25062400000E-02
      191.60000000      0.32612830000E-01 -0.73652900000E-02
      79.410000000      0.83297270000E-01 -0.19301670000E-01
      34.530000000      0.17998566000     -0.44717380000E-01
      15.580000000      0.30500351000     -0.86066470000E-01
      7.2320000000      0.34115932000     -0.13329627000    
   })
  (type: [am = s]
   {exp coef:0} = {
      3.3820000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.3690000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.62480000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.27470000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.11920000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      415.90000000      0.14841000000E-03
      98.610000000      0.12763400000E-02
      31.920000000      0.67024200000E-02
      12.000000000      0.25261700000E-01
      4.9190000000      0.75189430000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
      2.1480000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.96960000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.43990000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.19780000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.86030000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      6.7170000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.8960000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.2490000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.53800000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.23200000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      3.8290000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.7950000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.84100000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.39400000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      3.8560000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.7020000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.75100000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      2.8750000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      1.1700000000       1.0000000000    
   })
  (type: [(am = i puream = 1)]
   {exp coef:0} = {
      2.0990000000       1.0000000000    
   })
 ]
%
% BASIS SET: (16s,10p,5d,4f,3g,2h,1i) -> [7s,6p,5d,4f,3g,2h,1i]
 oxygen: "cc-pV6Z": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      570800.00000      0.55500000000E-05 -0.12600000000E-05
      85480.000000      0.43110000000E-04 -0.97700000000E-05
      19460.000000      0.22667000000E-03 -0.51480000000E-04
      5512.0000000      0.95637000000E-03 -0.21696000000E-03
      1798.0000000      0.34732000000E-02 -0.79162000000E-03
      648.90000000      0.11197780000E-01 -0.25590000000E-02
      253.10000000      0.32387660000E-01 -0.75331300000E-02
      104.90000000      0.82859770000E-01 -0.19788970000E-01
      45.650000000      0.17958381000     -0.46062880000E-01
      20.620000000      0.30522110000     -0.89195600000E-01
      9.5870000000      0.34089349000     -0.13754216000    
   })
  (type: [am = s]
   {exp coef:0} = {
      4.4930000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.8370000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.83490000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.36580000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.15700000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      525.60000000      0.16664000000E-03
      124.60000000      0.14333600000E-02
      40.340000000      0.75476200000E-02
      15.180000000      0.28594560000E-01
      6.2450000000      0.84388580000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
      2.7320000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.2270000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.54920000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.24180000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.10250000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      8.2530000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      3.5970000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.5680000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.68400000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.29800000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      5.4300000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      2.4160000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.0750000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.47800000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      5.2110000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      2.1900000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.92000000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      3.8720000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      1.5050000000       1.0000000000    
   })
  (type: [(am = i puream = 1)]
   {exp coef:0} = {
      2.7730000000       1.0000000000    
   })
 ]
%
% BASIS SET: (16s,10p,5d,4f,3g,2h,1i) -> [7s,6p,5d,4f,3g,2h,1i]
 fluorine: "cc-pV6Z": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      723500.00000      0.55600000000E-05 -0.12900000000E-05
      108400.00000      0.43180000000E-04 -0.99900000000E-05
      24680.000000      0.22700000000E-03 -0.52600000000E-04
      6990.0000000      0.95803000000E-03 -0.22172000000E-03
      2282.0000000      0.34701500000E-02 -0.80692000000E-03
      824.60000000      0.11185260000E-01 -0.26081700000E-02
      321.80000000      0.32328800000E-01 -0.76740200000E-02
      133.50000000      0.82795450000E-01 -0.20193530000E-01
      58.110000000      0.17988024000     -0.47187520000E-01
      26.280000000      0.30557831000     -0.91580090000E-01
      12.240000000      0.34026839000     -0.14048558000    
   })
  (type: [am = s]
   {exp coef:0} = {
      5.7470000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.3650000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.0710000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.46810000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.19940000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      660.00000000      0.17721000000E-03
      156.40000000      0.15269100000E-02
      50.640000000      0.80720700000E-02
      19.080000000      0.30740210000E-01
      7.8720000000      0.90119140000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
      3.4490000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.5450000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.68640000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.29860000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.12450000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      10.573000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      4.6130000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.0130000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.87800000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.38300000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      7.5630000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      3.3300000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.4660000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.64500000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      6.7350000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      2.7830000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.1500000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      5.0880000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      1.9370000000       1.0000000000    
   })
  (type: [(am = i puream = 1)]
   {exp coef:0} = {
      3.5810000000       1.0000000000    
   })
 ]
%
% BASIS SET: (16s,10p,5d,4f,3g,2h,1i) -> [7s,6p,5d,4f,3g,2h,1i]
 neon: "cc-pV6Z": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      902400.00000      0.55100000000E-05 -0.12900000000E-05
      135100.00000      0.42820000000E-04 -0.10050000000E-04
      30750.000000      0.22514000000E-03 -0.52930000000E-04
      8710.0000000      0.95016000000E-03 -0.22312000000E-03
      2842.0000000      0.34471900000E-02 -0.81338000000E-03
      1026.0000000      0.11125450000E-01 -0.26323000000E-02
      400.10000000      0.32205680000E-01 -0.77591000000E-02
      165.90000000      0.82598910000E-01 -0.20452770000E-01
      72.210000000      0.17990564000     -0.47975050000E-01
      32.660000000      0.30605208000     -0.93400860000E-01
      15.220000000      0.34012559000     -0.14277215000    
   })
  (type: [am = s]
   {exp coef:0} = {
      7.1490000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.9570000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.3350000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.58160000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.24630000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      815.60000000      0.18376000000E-03
      193.30000000      0.15850900000E-02
      62.600000000      0.84146400000E-02
      23.610000000      0.32200330000E-01
      9.7620000000      0.93963900000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
      4.2810000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.9150000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.84760000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.36600000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.15100000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      13.317000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      5.8030000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.5290000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.1020000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.48000000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      10.356000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      4.5380000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.9890000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.87100000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      8.3450000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      3.4170000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.3990000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      6.5190000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      2.4470000000       1.0000000000    
   })
  (type: [(am = i puream = 1)]
   {exp coef:0} = {
      4.4890000000       1.0000000000    
   })
 ]
 aluminum: "cc-pV6Z": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      3652000.0000      0.19000000000E-05 -0.50000000000E-06  0.10000000000E-06
      546800.00000      0.14500000000E-04 -0.38000000000E-05  0.90000000000E-06
      124500.00000      0.76200000000E-04 -0.19800000000E-04  0.46000000000E-05
      35440.000000      0.31580000000E-03 -0.82100000000E-04  0.19000000000E-04
      11840.000000      0.10974000000E-02 -0.28580000000E-03  0.65900000000E-04
      4434.0000000      0.33697000000E-02 -0.87850000000E-03  0.20310000000E-03
      1812.0000000      0.93222000000E-02 -0.24482000000E-02  0.56470000000E-03
      791.50000000      0.23799200000E-01 -0.63100000000E-02  0.14620000000E-02
      361.00000000      0.56819100000E-01 -0.15485400000E-01  0.35794000000E-02
      169.50000000      0.12246800000     -0.34958900000E-01  0.81516000000E-02
      81.680000000      0.22389700000     -0.70772900000E-01  0.16527600000E-01
      40.280000000      0.31344600000     -0.11942300000      0.28546700000E-01
      20.250000000      0.27497500000     -0.14884200000      0.36148400000E-01
      10.230000000      0.11056400000     -0.59046500000E-01  0.15380400000E-01
      4.8020000000      0.11921500000E-01  0.21669300000     -0.61214100000E-01
      2.3390000000      0.65280000000E-03  0.47655700000     -0.15126300000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.1630000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.58820000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.23110000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.10270000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.45210000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      2884.0000000      0.63800000000E-04 -0.80000000000E-05
      683.20000000      0.56310000000E-03 -0.65100000000E-04
      222.00000000      0.31691000000E-02 -0.39990000000E-03
      84.820000000      0.13240100000E-01 -0.15369000000E-02
      35.810000000      0.43340300000E-01 -0.55644000000E-02
      16.220000000      0.11195000000     -0.13110600000E-01
      7.7020000000      0.21779600000     -0.29720000000E-01
      3.7410000000      0.31167500000     -0.34719500000E-01
      1.8310000000      0.31672200000     -0.55162100000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.88780000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.39890000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.17180000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.72980000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.30690000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.2143000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.94490000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.40320000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.17210000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.73430000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.87560000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.44720000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.22840000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.11670000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.69520000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.37710000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.20460000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.65600000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.33000000000       1.0000000000    
   })
  (type: [(am = i puream = 1)]
   {exp coef:0} = {
     0.53020000000       1.0000000000    
   })
 ]
%
% BASIS SET: (21s,14p,5d,4f,3g,2h,1i) -> [8s,7p,5d,4f,3g,2h,1i]
 silicon: "cc-pV6Z": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      4465000.0000      0.17000000000E-05 -0.50000000000E-06  0.10000000000E-06
      668500.00000      0.13600000000E-04 -0.36000000000E-05  0.90000000000E-06
      152200.00000      0.71400000000E-04 -0.19000000000E-04  0.49000000000E-05
      43300.000000      0.29730000000E-03 -0.79100000000E-04  0.20300000000E-04
      14410.000000      0.10383000000E-02 -0.27690000000E-03  0.70900000000E-04
      5394.0000000      0.31747000000E-02 -0.84720000000E-03  0.21720000000E-03
      2212.0000000      0.87324000000E-02 -0.23478000000E-02  0.60130000000E-03
      968.10000000      0.22383000000E-01 -0.60705000000E-02  0.15591000000E-02
      441.20000000      0.53727300000E-01 -0.14971100000E-01  0.38443000000E-02
      207.10000000      0.11664900000     -0.33972900000E-01  0.87797000000E-02
      99.800000000      0.21597800000     -0.69458400000E-01  0.18038800000E-01
      49.240000000      0.30956600000     -0.11900100000      0.31522400000E-01
      24.740000000      0.28394500000     -0.15364500000      0.41690500000E-01
      12.470000000      0.12223200000     -0.70468400000E-01  0.20097300000E-01
      5.7950000000      0.14195200000E-01  0.21314900000     -0.66748400000E-01
      2.8300000000      0.31210000000E-03  0.49159600000     -0.18190600000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.4070000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.69950000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.30830000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.13850000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.61450000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      3572.0000000      0.59900000000E-04 -0.12800000000E-04
      846.00000000      0.52960000000E-03 -0.11260000000E-03
      274.80000000      0.29958000000E-02 -0.64020000000E-03
      105.00000000      0.12633500000E-01 -0.27029000000E-02
      44.350000000      0.41904400000E-01 -0.90789000000E-02
      20.080000000      0.11025900000     -0.24234800000E-01
      9.5300000000      0.21883100000     -0.49346000000E-01
      4.6340000000      0.31782800000     -0.72585900000E-01
      2.2800000000      0.31942500000     -0.80425800000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
      1.1160000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.49910000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.22540000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.10010000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.43320000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      3.2386000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.3767000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.58530000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.24880000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.10580000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.3510000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.66000000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.32250000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.15750000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.85280000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.46310000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.25150000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.85570000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.42310000000       1.0000000000    
   })
  (type: [(am = i puream = 1)]
   {exp coef:0} = {
     0.69460000000       1.0000000000    
   })
 ]
%
% BASIS SET: (21s,14p,5d,4f,3g,2h,1i) -> [8s,7p,5d,4f,3g,2h,1i]
 phosphorus: "cc-pV6Z": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      5384000.0000      0.16000000000E-05 -0.40000000000E-06  0.10000000000E-06
      806200.00000      0.12800000000E-04 -0.35000000000E-05  0.10000000000E-05
      183600.00000      0.67200000000E-04 -0.18300000000E-04  0.50000000000E-05
      52250.000000      0.27970000000E-03 -0.75900000000E-04  0.20900000000E-04
      17390.000000      0.97670000000E-03 -0.26570000000E-03  0.73000000000E-04
      6523.0000000      0.29684000000E-02 -0.80800000000E-03  0.22210000000E-03
      2687.0000000      0.81240000000E-02 -0.22273000000E-02  0.61220000000E-03
      1178.0000000      0.20920000000E-01 -0.57833000000E-02  0.15918000000E-02
      536.20000000      0.50559000000E-01 -0.14343800000E-01  0.39534000000E-02
      251.50000000      0.11047900000     -0.32706100000E-01  0.90572000000E-02
      121.30000000      0.20695700000     -0.67371600000E-01  0.18790900000E-01
      59.880000000      0.30473700000     -0.11764700000      0.33383100000E-01
      30.050000000      0.29295200000     -0.15728000000      0.45948400000E-01
      15.120000000      0.13556100000     -0.83854400000E-01  0.25524000000E-01
      7.0100000000      0.17320800000E-01  0.19971800000     -0.66949600000E-01
      3.4410000000     -0.35200000000E-04  0.49860500000     -0.20364500000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.7120000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.83370000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.39120000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.17770000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.79390000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      4552.0000000      0.52000000000E-04 -0.12400000000E-04
      1078.0000000      0.46040000000E-03 -0.10940000000E-03
      350.10000000      0.26208000000E-02 -0.62560000000E-03
      133.80000000      0.11187300000E-01 -0.26734000000E-02
      56.520000000      0.37822900000E-01 -0.91552000000E-02
      25.580000000      0.10211600000     -0.25099300000E-01
      12.140000000      0.21031400000     -0.53181000000E-01
      5.9020000000      0.31738300000     -0.81588800000E-01
      2.9100000000      0.32716500000     -0.91972500000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
      1.4350000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.65700000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.30050000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.13400000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.57830000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      4.3008000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.8346000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.78260000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.33390000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.14240000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.8160000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.88060000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.42700000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.20700000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.0616000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.57910000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.31590000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      1.0850000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.52770000000       1.0000000000    
   })
  (type: [(am = i puream = 1)]
   {exp coef:0} = {
     0.88900000000       1.0000000000    
   })
 ]
%
% BASIS SET: (21s,14p,5d,4f,3g,2h,1i) -> [8s,7p,5d,4f,3g,2h,1i]
 sulfur: "cc-pV6Z": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      6297000.0000      0.16000000000E-05 -0.40000000000E-06  0.10000000000E-06
      943100.00000      0.12400000000E-04 -0.34000000000E-05  0.10000000000E-05
      214900.00000      0.64900000000E-04 -0.17900000000E-04  0.52000000000E-05
      61250.000000      0.26930000000E-03 -0.74400000000E-04  0.21600000000E-04
      20450.000000      0.93470000000E-03 -0.25870000000E-03  0.75100000000E-04
      7719.0000000      0.28083000000E-02 -0.77770000000E-03  0.22580000000E-03
      3198.0000000      0.76740000000E-02 -0.21396000000E-02  0.62170000000E-03
      1402.0000000      0.19889800000E-01 -0.55906000000E-02  0.16251000000E-02
      637.20000000      0.48258900000E-01 -0.13907600000E-01  0.40535000000E-02
      298.90000000      0.10575700000     -0.31768900000E-01  0.92902000000E-02
      144.30000000      0.20022300000     -0.65930200000E-01  0.19456100000E-01
      71.210000000      0.30072800000     -0.11683200000      0.35004000000E-01
      35.730000000      0.29868800000     -0.15978700000      0.49489700000E-01
      17.970000000      0.14634700000     -0.94532200000E-01  0.30344300000E-01
      8.3410000000      0.20115900000E-01  0.18782800000     -0.66366100000E-01
      4.1120000000     -0.24880000000E-03  0.50468300000     -0.22315400000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.0450000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.97700000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.47660000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.21850000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.97590000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      5266.0000000      0.52300000000E-04 -0.13300000000E-04
      1247.0000000      0.46350000000E-03 -0.11790000000E-03
      405.00000000      0.26410000000E-02 -0.67590000000E-03
      154.80000000      0.11316900000E-01 -0.28973000000E-02
      65.380000000      0.38470400000E-01 -0.99980000000E-02
      29.590000000      0.10433900000     -0.27541600000E-01
      14.040000000      0.21568400000     -0.58794300000E-01
      6.8240000000      0.32526000000     -0.90376100000E-01
      3.3690000000      0.32617800000     -0.99989100000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
      1.6660000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.76810000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.35040000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.15560000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.66810000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      5.0755000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.1833000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.93920000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.40400000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.17380000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.3222000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.73190000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.40510000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.22430000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.3473000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.70090000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.36470000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      1.2861000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.61150000000       1.0000000000    
   })
  (type: [(am = i puream = 1)]
   {exp coef:0} = {
      1.0409000000       1.0000000000    
   })
 ]
%
% BASIS SET: (21s,14p,5d,4f,3g,2h,1i) -> [8s,7p,5d,4f,3g,2h,1i]
 chlorine: "cc-pV6Z": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      7733000.0000      0.14347400000E-05 -0.40222700000E-06  0.12169600000E-06
      1158000.0000      0.11148600000E-04 -0.31244800000E-05  0.94514100000E-06
      263700.00000      0.58586500000E-04 -0.16429000000E-04  0.49711900000E-05
      75010.000000      0.24451800000E-03 -0.68542100000E-04  0.20732300000E-04
      24890.000000      0.85828700000E-03 -0.24100100000E-03  0.72940200000E-04
      9318.0000000      0.26101900000E-02 -0.73353800000E-03  0.22189900000E-03
      3840.0000000      0.71378400000E-02 -0.20183000000E-02  0.61135500000E-03
      1684.0000000      0.18456400000E-01 -0.52610700000E-02  0.15933700000E-02
      766.30000000      0.44894400000E-01 -0.13098600000E-01  0.39800100000E-02
      359.50000000      0.99382200000E-01 -0.30179400000E-01  0.91937500000E-02
      173.40000000      0.19078200000     -0.63188800000E-01  0.19439900000E-01
      85.610000000      0.29356500000     -0.11385900000      0.35518700000E-01
      42.930000000      0.30647700000     -0.16125100000      0.52067400000E-01
      21.550000000      0.16220900000     -0.10923400000      0.36564400000E-01
      10.050000000      0.24938300000E-01  0.16299900000     -0.59750000000E-01
      4.9780000000     -0.51314200000E-03  0.50141300000     -0.23164100000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.4780000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.1800000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.58280000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.26680000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.11830000000       1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      6091.0000000      0.51619400000E-04 -0.13925900000E-04
      1442.0000000      0.45846800000E-03 -0.12332400000E-03
      468.30000000      0.26150900000E-02 -0.70755100000E-03
      179.00000000      0.11255400000E-01 -0.30493900000E-02
      75.610000000      0.38457700000E-01 -0.10575200000E-01
      34.220000000      0.10508100000     -0.29409400000E-01
      16.230000000      0.21860300000     -0.63229600000E-01
      7.8900000000      0.33087400000     -0.98187000000E-01
      3.8980000000      0.32587900000     -0.10587000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.9330000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.90570000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.41400000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.18360000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.78590000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      6.2428000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.6906000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.1596000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.49980000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.21540000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      2.5327000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.2406000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.60770000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.29770000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.5388000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.80500000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.42120000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      1.5613000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.73970000000       1.0000000000    
   })
  (type: [(am = i puream = 1)]
   {exp coef:0} = {
      1.2572000000       1.0000000000    
   })
 ]
%
% BASIS SET: (21s,14p,5d,4f,3g,2h,1i) -> [8s,7p,5d,4f,3g,2h,1i]
 argon: "cc-pV6Z": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      9149000.0000      0.13000000000E-05 -0.40000000000E-06  0.10000000000E-06
      1370000.0000      0.10400000000E-04 -0.30000000000E-05  0.90000000000E-06
      311900.00000      0.54900000000E-04 -0.15600000000E-04  0.49000000000E-05
      88650.000000      0.22960000000E-03 -0.65200000000E-04  0.20400000000E-04
      29330.000000      0.81030000000E-03 -0.23040000000E-03  0.72000000000E-04
      10930.000000      0.24853000000E-02 -0.70750000000E-03  0.22100000000E-03
      4480.0000000      0.68369000000E-02 -0.19573000000E-02  0.61250000000E-03
      1962.0000000      0.17619900000E-01 -0.50856000000E-02  0.15908000000E-02
      894.10000000      0.42875200000E-01 -0.12652800000E-01  0.39722000000E-02
      419.60000000      0.95485300000E-01 -0.29306500000E-01  0.92204000000E-02
      202.30000000      0.18506400000     -0.61771200000E-01  0.19636700000E-01
      99.840000000      0.28904200000     -0.11254100000      0.36257000000E-01
      50.070000000      0.31016600000     -0.16229300000      0.54172500000E-01
      25.140000000      0.17218300000     -0.11841200000      0.40999600000E-01
      11.810000000      0.28522700000E-01  0.14614800000     -0.55174400000E-01
      5.8820000000     -0.57570000000E-03  0.49775200000     -0.23875400000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.9390000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.4050000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.69630000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.31880000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.14100000000       1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      7050.0000000      0.50200000000E-04 -0.14000000000E-04
      1669.0000000      0.44540000000E-03 -0.12430000000E-03
      542.10000000      0.25480000000E-02 -0.71470000000E-03
      207.10000000      0.11015500000E-01 -0.30968000000E-02
      87.520000000      0.37849000000E-01 -0.10796100000E-01
      39.610000000      0.10435500000     -0.30353600000E-01
      18.780000000      0.21933500000     -0.65978500000E-01
      9.1300000000      0.33461500000     -0.10387700000    
      4.5160000000      0.32677100000     -0.10995600000    
   })
  (type: [am = p]
   {exp coef:0} = {
      2.2450000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.0650000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.48850000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.21660000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.92550000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      7.6327000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      3.2876000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.4160000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.60990000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.26270000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      3.0582000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.5292000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.76470000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.38240000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.8450000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.96570000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.50550000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
      1.8743000000       1.0000000000    
   })
  (type: [(am = h puream = 1)]
   {exp coef:0} = {
     0.88710000000       1.0000000000    
   })
  (type: [(am = i puream = 1)]
   {exp coef:0} = {
      1.5066000000       1.0000000000    
   })
 ]
)
mpqc-2.3.1/lib/basis/cc-pvdz.kv0000644001335200001440000012556010043114674015622 0ustar  cljanssusers%BASIS "cc-pVDZ" CARTESIAN
basis:(
%Elements                             References
%--------                             ----------
% H     : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
% He    : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
%Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
%Na - Mg: D.E. Woon and T.H. Dunning, Jr.  (to be published)
%Al - Ar: D.E. Woon and T.H. Dunning, Jr.  J. Chem. Phys. 98, 1358 (1993).
%Ca     : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
%
%
% BASIS SET: (4s,1p) -> [2s,1p]
 hydrogen: "cc-pVDZ": [
  (type: [am = s]
   {exp coef:0} = {
      13.010000000      0.19685000000E-01
      1.9620000000      0.13797700000    
     0.44460000000      0.47814800000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.12200000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.72700000000       1.0000000000    
   })
 ]
%
% BASIS SET: (4s,1p) -> [2s,1p]
 helium: "cc-pVDZ": [
  (type: [am = s]
   {exp coef:0} = {
      38.360000000      0.23809000000E-01
      5.7700000000      0.15489100000    
      1.2400000000      0.46998700000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.29760000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.2750000000       1.0000000000    
   })
 ]
%
% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
 lithium: "cc-pVDZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      1469.0000000      0.76600000000E-03 -0.12000000000E-03
      220.50000000      0.58920000000E-02 -0.92300000000E-03
      50.260000000      0.29671000000E-01 -0.46890000000E-02
      14.240000000      0.10918000000     -0.17682000000E-01
      4.5810000000      0.28278900000     -0.48902000000E-01
      1.5800000000      0.45312300000     -0.96009000000E-01
     0.56400000000      0.27477400000     -0.13638000000    
     0.73450000000E-01  0.97510000000E-02  0.57510200000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.28050000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.5340000000      0.22784000000E-01
     0.27490000000      0.13910700000    
     0.73620000000E-01  0.50037500000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.24030000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.12390000000       1.0000000000    
   })
 ]
%
% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
 beryllium: "cc-pVDZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      2940.0000000      0.68000000000E-03 -0.12300000000E-03
      441.20000000      0.52360000000E-02 -0.96600000000E-03
      100.50000000      0.26606000000E-01 -0.48310000000E-02
      28.430000000      0.99993000000E-01 -0.19314000000E-01
      9.1690000000      0.26970200000     -0.53280000000E-01
      3.1960000000      0.45146900000     -0.12072300000    
      1.1590000000      0.29507400000     -0.13343500000    
     0.18110000000      0.12587000000E-01  0.53076700000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.58900000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      3.6190000000      0.29111000000E-01
     0.71100000000      0.16936500000    
     0.19510000000      0.51345800000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.60180000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.23800000000       1.0000000000    
   })
 ]
%
% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
 boron: "cc-pVDZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      4570.0000000      0.69600000000E-03 -0.13900000000E-03
      685.90000000      0.53530000000E-02 -0.10970000000E-02
      156.50000000      0.27134000000E-01 -0.54440000000E-02
      44.470000000      0.10138000000     -0.21916000000E-01
      14.480000000      0.27205500000     -0.59751000000E-01
      5.1310000000      0.44840300000     -0.13873200000    
      1.8980000000      0.29012300000     -0.13148200000    
     0.33290000000      0.14322000000E-01  0.53952600000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.10430000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      6.0010000000      0.35481000000E-01
      1.2410000000      0.19807200000    
     0.33640000000      0.50523000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.95380000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.34300000000       1.0000000000    
   })
 ]
%
% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
 carbon: "cc-pVDZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      6665.0000000      0.69200000000E-03 -0.14600000000E-03
      1000.0000000      0.53290000000E-02 -0.11540000000E-02
      228.00000000      0.27077000000E-01 -0.57250000000E-02
      64.710000000      0.10171800000     -0.23312000000E-01
      21.060000000      0.27474000000     -0.63955000000E-01
      7.4950000000      0.44856400000     -0.14998100000    
      2.7970000000      0.28507400000     -0.12726200000    
     0.52150000000      0.15204000000E-01  0.54452900000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.15960000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      9.4390000000      0.38109000000E-01
      2.0020000000      0.20948000000    
     0.54560000000      0.50855700000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.15170000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.55000000000       1.0000000000    
   })
 ]
%
% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
 nitrogen: "cc-pVDZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      9046.0000000      0.70000000000E-03 -0.15300000000E-03
      1357.0000000      0.53890000000E-02 -0.12080000000E-02
      309.30000000      0.27406000000E-01 -0.59920000000E-02
      87.730000000      0.10320700000     -0.24544000000E-01
      28.560000000      0.27872300000     -0.67459000000E-01
      10.210000000      0.44854000000     -0.15807800000    
      3.8380000000      0.27823800000     -0.12183100000    
     0.74660000000      0.15440000000E-01  0.54900300000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.22480000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      13.550000000      0.39919000000E-01
      2.9170000000      0.21716900000    
     0.79730000000      0.51031900000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.21850000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.81700000000       1.0000000000    
   })
 ]
%
% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
 oxygen: "cc-pVDZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      11720.000000      0.71000000000E-03 -0.16000000000E-03
      1759.0000000      0.54700000000E-02 -0.12630000000E-02
      400.80000000      0.27837000000E-01 -0.62670000000E-02
      113.70000000      0.10480000000     -0.25716000000E-01
      37.030000000      0.28306200000     -0.70924000000E-01
      13.270000000      0.44871900000     -0.16541100000    
      5.0250000000      0.27095200000     -0.11695500000    
      1.0130000000      0.15458000000E-01  0.55736800000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.30230000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      17.700000000      0.43018000000E-01
      3.8540000000      0.22891300000    
      1.0460000000      0.50872800000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.27530000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.1850000000       1.0000000000    
   })
 ]
%
% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
 fluorine: "cc-pVDZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      14710.000000      0.72100000000E-03 -0.16500000000E-03
      2207.0000000      0.55530000000E-02 -0.13080000000E-02
      502.80000000      0.28267000000E-01 -0.64950000000E-02
      142.60000000      0.10644400000     -0.26691000000E-01
      46.470000000      0.28681400000     -0.73690000000E-01
      16.700000000      0.44864100000     -0.17077600000    
      6.3560000000      0.26476100000     -0.11232700000    
      1.3160000000      0.15333000000E-01  0.56281400000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.38970000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      22.670000000      0.44878000000E-01
      4.9770000000      0.23571800000    
      1.3470000000      0.50852100000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.34710000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.6400000000       1.0000000000    
   })
 ]
%
% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
 neon: "cc-pVDZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      17880.000000      0.73800000000E-03 -0.17200000000E-03
      2683.0000000      0.56770000000E-02 -0.13570000000E-02
      611.50000000      0.28883000000E-01 -0.67370000000E-02
      173.50000000      0.10854000000     -0.27663000000E-01
      56.640000000      0.29090700000     -0.76208000000E-01
      20.420000000      0.44832400000     -0.17522700000    
      7.8100000000      0.25802600000     -0.10703800000    
      1.6530000000      0.15063000000E-01  0.56705000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.48690000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      28.390000000      0.46087000000E-01
      6.2700000000      0.24018100000    
      1.6950000000      0.50874400000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.43170000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.2020000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
 sodium: "cc-pVDZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      31700.000000      0.45887800000E-03 -0.11216200000E-03  0.17016000000E-04
      4755.0000000      0.35507000000E-02 -0.86851200000E-03  0.13069300000E-03
      1082.0000000      0.18261800000E-01 -0.45133000000E-02  0.68778400000E-03
      306.40000000      0.71665000000E-01 -0.18143600000E-01  0.27235900000E-02
      99.530000000      0.21234600000     -0.58079900000E-01  0.89552900000E-02
      35.420000000      0.41620300000     -0.13765300000      0.20783200000E-01
      13.300000000      0.37302000000     -0.19390800000      0.31938000000E-01
      4.3920000000      0.62505400000E-01  0.85800900000E-01 -0.19136800000E-01
      1.6760000000     -0.62453200000E-02  0.60441900000     -0.10259500000    
     0.58890000000      0.24337400000E-02  0.44171900000     -0.19894500000    
     0.56400000000E-01 -0.44238100000E-03  0.13054700000E-01  0.65595200000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.23070000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      138.10000000      0.57964100000E-02 -0.58153100000E-03
      32.240000000      0.41575600000E-01 -0.40730600000E-02
      9.9850000000      0.16287300000     -0.16793700000E-01
      3.4840000000      0.35940100000     -0.35326800000E-01
      1.2310000000      0.44998800000     -0.52197100000E-01
     0.41770000000      0.22750700000     -0.16835900000E-01
     0.65130000000E-01  0.80824700000E-02  0.43461300000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.20530000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.97300000000E-01   1.0000000000    
   })
 ]
%
% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
 magnesium: "cc-pVDZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      47390.000000      0.34602300000E-03 -0.87783900000E-04  0.16962800000E-04
      7108.0000000      0.26807700000E-02 -0.67472500000E-03  0.12986500000E-03
      1618.0000000      0.13836700000E-01 -0.35560300000E-02  0.68883100000E-03
      458.40000000      0.55176700000E-01 -0.14215400000E-01  0.27353300000E-02
      149.30000000      0.16966000000     -0.47674800000E-01  0.93122400000E-02
      53.590000000      0.36470300000     -0.11489200000      0.22326500000E-01
      20.700000000      0.40685600000     -0.20067600000      0.41119500000E-01
      8.3840000000      0.13508900000     -0.34122400000E-01  0.54564200000E-02
      2.5420000000      0.49088400000E-02  0.57045400000     -0.13401200000    
     0.87870000000      0.28646000000E-03  0.54230900000     -0.25617600000    
     0.10770000000      0.26459000000E-04  0.21812800000E-01  0.60585600000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.39990000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      179.90000000      0.53816100000E-02 -0.86594800000E-03
      42.140000000      0.39241800000E-01 -0.61597800000E-02
      13.130000000      0.15744500000     -0.26151900000E-01
      4.6280000000      0.35853500000     -0.57064700000E-01
      1.6700000000      0.45722600000     -0.87390600000E-01
     0.58570000000      0.21591800000     -0.12299000000E-01
     0.13110000000      0.66494800000E-02  0.50208500000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.41120000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.18700000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
 aluminum: "cc-pVDZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      64150.000000      0.29025000000E-03 -0.75804800000E-04  0.17507800000E-04
      9617.0000000      0.22506400000E-02 -0.58179100000E-03  0.13420800000E-03
      2189.0000000      0.11645900000E-01 -0.30811300000E-02  0.71244200000E-03
      620.50000000      0.46737700000E-01 -0.12311200000E-01  0.28433000000E-02
      202.70000000      0.14629900000     -0.41978100000E-01  0.97684200000E-02
      73.150000000      0.33028300000     -0.10337100000      0.24185000000E-01
      28.550000000      0.41586100000     -0.19630800000      0.47499300000E-01
      11.770000000      0.18925300000     -0.83000200000E-01  0.20362100000E-01
      3.3000000000      0.11588900000E-01  0.54104000000     -0.15878800000    
      1.1730000000     -0.12838500000E-02  0.57879600000     -0.31169400000    
     0.17520000000      0.42588300000E-03  0.28814700000E-01  0.62014700000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.64730000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      258.80000000      0.40684700000E-02 -0.74805300000E-03
      60.890000000      0.30681500000E-01 -0.54579600000E-02
      19.140000000      0.12914900000     -0.24537100000E-01
      6.8810000000      0.32083100000     -0.58213800000E-01
      2.5740000000      0.45381500000     -0.98375600000E-01
     0.95720000000      0.27506600000     -0.26006400000E-01
     0.20990000000      0.19080700000E-01  0.46402000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.59860000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.18900000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
 silicon: "cc-pVDZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      78860.000000      0.27044300000E-03 -0.72317700000E-04  0.18511300000E-04
      11820.000000      0.20971700000E-02 -0.55511600000E-03  0.14223600000E-03
      2692.0000000      0.10850600000E-01 -0.29380500000E-02  0.75218500000E-03
      763.40000000      0.43675400000E-01 -0.11768700000E-01  0.30227900000E-02
      249.60000000      0.13765300000     -0.40290700000E-01  0.10367700000E-01
      90.280000000      0.31664400000     -0.10060900000      0.26256300000E-01
      35.290000000      0.41858100000     -0.19652800000      0.52398900000E-01
      14.510000000      0.21021200000     -0.10238200000      0.29095900000E-01
      4.0530000000      0.14495200000E-01  0.52719000000     -0.17800300000    
      1.4820000000     -0.20359000000E-02  0.59325100000     -0.34687400000    
     0.25170000000      0.62418600000E-03  0.33265200000E-01  0.62302000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.92430000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      315.90000000      0.39265600000E-02 -0.85830200000E-03
      74.420000000      0.29881100000E-01 -0.63032800000E-02
      23.480000000      0.12721200000     -0.28825500000E-01
      8.4880000000      0.32094300000     -0.69456000000E-01
      3.2170000000      0.45542900000     -0.11949300000    
      1.2290000000      0.26856300000     -0.19958100000E-01
     0.29640000000      0.18833600000E-01  0.51026800000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.87680000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.27500000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
 phosphorus: "cc-pVDZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      94840.000000      0.25550900000E-03 -0.69693900000E-04  0.19119900000E-04
      14220.000000      0.19819300000E-02 -0.53526600000E-03  0.14722300000E-03
      3236.0000000      0.10276000000E-01 -0.28370900000E-02  0.77791200000E-03
      917.10000000      0.41482300000E-01 -0.11398300000E-01  0.31454600000E-02
      299.50000000      0.13198400000     -0.39292900000E-01  0.10820000000E-01
      108.10000000      0.30866200000     -0.99636400000E-01  0.27995700000E-01
      42.180000000      0.42064700000     -0.19798300000      0.56397800000E-01
      17.280000000      0.22287800000     -0.11486000000      0.35819000000E-01
      4.8580000000      0.16403500000E-01  0.51859500000     -0.19338700000    
      1.8180000000     -0.25425500000E-02  0.60184700000     -0.37209700000    
     0.33720000000      0.74805000000E-03  0.36861200000E-01  0.62424600000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.12320000000       1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      370.50000000      0.39500500000E-02 -0.95983200000E-03
      87.330000000      0.30249200000E-01 -0.71117700000E-02
      27.590000000      0.12955400000     -0.32712200000E-01
      10.000000000      0.32759400000     -0.79578400000E-01
      3.8250000000      0.45699200000     -0.13501600000    
      1.4940000000      0.25308600000     -0.91058500000E-02
     0.39210000000      0.16879800000E-01  0.53780200000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.11860000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.37300000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
 sulfur: "cc-pVDZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      110800.00000      0.24763500000E-03 -0.68703900000E-04  0.19907700000E-04
      16610.000000      0.19202600000E-02 -0.52768100000E-03  0.15348300000E-03
      3781.0000000      0.99619200000E-02 -0.27967100000E-02  0.80950300000E-03
      1071.0000000      0.40297500000E-01 -0.11265100000E-01  0.32897400000E-02
      349.80000000      0.12860400000     -0.38883400000E-01  0.11296700000E-01
      126.30000000      0.30348000000     -0.99502500000E-01  0.29638500000E-01
      49.260000000      0.42143200000     -0.19974000000      0.59985100000E-01
      20.160000000      0.23078100000     -0.12336000000      0.41324800000E-01
      5.7200000000      0.17897100000E-01  0.51319400000     -0.20747400000    
      2.1820000000     -0.29751600000E-02  0.60712000000     -0.39288900000    
     0.43270000000      0.84952200000E-03  0.39675300000E-01  0.63284000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.15700000000       1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      399.70000000      0.44754100000E-02 -0.11625100000E-02
      94.190000000      0.34170800000E-01 -0.86566400000E-02
      29.750000000      0.14425000000     -0.39088600000E-01
      10.770000000      0.35392800000     -0.93462500000E-01
      4.1190000000      0.45908500000     -0.14799400000    
      1.6250000000      0.20638300000      0.30190400000E-01
     0.47260000000      0.10214100000E-01  0.56157300000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.14070000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.47900000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
 chlorine: "cc-pVDZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      127900.00000      0.24115300000E-03 -0.67892200000E-04  0.20498600000E-04
      19170.000000      0.18709500000E-02 -0.52183600000E-03  0.15829800000E-03
      4363.0000000      0.97082700000E-02 -0.27651300000E-02  0.83363900000E-03
      1236.0000000      0.39315300000E-01 -0.11153700000E-01  0.33988000000E-02
      403.60000000      0.12593200000     -0.38591900000E-01  0.11673800000E-01
      145.70000000      0.29934100000     -0.99484800000E-01  0.30962200000E-01
      56.810000000      0.42188600000     -0.20139200000      0.62953300000E-01
      23.230000000      0.23720100000     -0.13031300000      0.46025700000E-01
      6.6440000000      0.19153100000E-01  0.50944300000     -0.21931200000    
      2.5750000000     -0.33479200000E-02  0.61072500000     -0.40877300000    
     0.53710000000      0.92988300000E-03  0.42154900000E-01  0.63846500000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.19380000000       1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      417.60000000      0.52598200000E-02 -0.14357000000E-02
      98.330000000      0.39833200000E-01 -0.10779600000E-01
      31.040000000      0.16465500000     -0.47007500000E-01
      11.190000000      0.38732200000     -0.11103000000    
      4.2490000000      0.45707200000     -0.15327500000    
      1.6240000000      0.15163600000      0.89460900000E-01
     0.53220000000      0.18161500000E-02  0.57944400000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.16200000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.60000000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
 argon: "cc-pVDZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      145700.00000      0.23670000000E-03 -0.67491000000E-04  0.21045700000E-04
      21840.000000      0.18352300000E-02 -0.51852200000E-03  0.16256500000E-03
      4972.0000000      0.95286000000E-02 -0.27482500000E-02  0.85546300000E-03
      1408.0000000      0.38628300000E-01 -0.11100700000E-01  0.34974500000E-02
      459.70000000      0.12408100000     -0.38482000000E-01  0.12015600000E-01
      165.90000000      0.29647100000     -0.99759900000E-01  0.32136800000E-01
      64.690000000      0.42206800000     -0.20308800000      0.65527900000E-01
      26.440000000      0.24171100000     -0.13560800000      0.49937000000E-01
      7.6280000000      0.20050900000E-01  0.50719500000     -0.22976900000    
      2.9960000000     -0.36100000000E-02  0.61289800000     -0.42100600000    
     0.65040000000      0.97560700000E-03  0.44296800000E-01  0.64233100000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.23370000000       1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      453.70000000      0.57055500000E-02 -0.16065500000E-02
      106.80000000      0.43046000000E-01 -0.12171400000E-01
      33.730000000      0.17659100000     -0.52078900000E-01
      12.130000000      0.40686300000     -0.12373700000    
      4.5940000000      0.45254900000     -0.15161900000    
      1.6780000000      0.12280100000      0.14242500000    
     0.59090000000     -0.44599600000E-02  0.58450100000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.18520000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.73800000000       1.0000000000    
   })
 ]
%
% BASIS SET: (14s,11p,5d) -> [5s,4p,2d]
 calcium: "cc-pVDZ": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      190000.70000      0.22145000000E-03 -0.64530000000E-04  0.22230000000E-04  0.53100000000E-05
      28481.460000      0.17183000000E-02 -0.49662000000E-03  0.17170000000E-03  0.41110000000E-04
      6482.7010000      0.89234800000E-02 -0.26282600000E-02  0.90452000000E-03  0.21568000000E-03
      1835.8910000      0.36301830000E-01 -0.10668450000E-01  0.37034300000E-02  0.88827000000E-03
      598.72430000      0.11762223000     -0.37135090000E-01  0.12837500000E-01  0.30581300000E-02
      215.88410000      0.28604352000     -0.98042840000E-01  0.34754590000E-01  0.83760800000E-02
      84.012420000      0.42260708000     -0.20342692000      0.73034910000E-01  0.17410560000E-01
      34.224880000      0.25774366000     -0.15244655000      0.61000830000E-01  0.15154530000E-01
      10.024970000      0.23918930000E-01  0.48279406000     -0.24292928000     -0.62079190000E-01
      4.0559200000     -0.49521800000E-02  0.62923839000     -0.48708500000     -0.12611803000    
      1.0202610000      0.17177900000E-02  0.61648420000E-01  0.56502804000      0.17360694000    
     0.42686500000     -0.89209000000E-03 -0.14799710000E-01  0.65574386000      0.37822943000    
     0.63347000000E-01  0.24510000000E-03  0.36108900000E-02  0.26728940000E-01 -0.65964698000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.26301000000E-01   1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      1072.0430000      0.19816600000E-02 -0.64891000000E-03  0.13595000000E-03
      253.84390000      0.16129440000E-01 -0.52790700000E-02  0.10942000000E-02
      81.316260000      0.76578510000E-01 -0.25811310000E-01  0.54268000000E-02
      30.241830000      0.23269594000     -0.80628920000E-01  0.16747180000E-01
      12.101100000      0.42445210000     -0.15846552000      0.33898630000E-01
      5.0225540000      0.37326402000     -0.12816816000      0.25311830000E-01
      1.9092200000      0.78685300000E-01  0.25610103000     -0.58957130000E-01
     0.77130400000     -0.59992700000E-02  0.58724068000     -0.15876120000    
     0.30057000000      0.26425700000E-02  0.30372561000     -0.85545230000E-01
     0.76649000000E-01 -0.85694000000E-03  0.14164510000E-01  0.54464665000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.27772000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      10.318200000      0.32849000000E-01
      2.5924200000      0.14819200000    
     0.76170000000      0.31092100000    
     0.20838000000      0.45219500000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.53700000000E-01   1.0000000000    
   })
 ]
%
% BASIS SET: (14s,11p,6d) -> [5s,4p,2d]
 gallium: "cc-pVDZ": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
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      4687.8000000      0.34024800000E-01 -0.10683900000E-01  0.41082000000E-02 -0.95440000000E-03
      1529.1000000      0.11116990000     -0.37412300000E-01  0.14293800000E-01 -0.33055000000E-02
      551.81000000      0.27539300000     -0.10096360000      0.39803400000E-01 -0.92888000000E-02
      215.18000000      0.42126280000     -0.21451410000      0.85594000000E-01 -0.19864400000E-01
      88.174000000      0.27389060000     -0.17522970000      0.79630500000E-01 -0.19088800000E-01
      27.154000000      0.28372000000E-01  0.48315990000     -0.29391070000      0.73235600000E-01
      11.503000000     -0.62931000000E-02  0.63236770000     -0.52639140000      0.13415260000    
      3.3018000000      0.20606000000E-02  0.68494200000E-01  0.58642490000     -0.18319290000    
      1.3314000000     -0.92690000000E-03 -0.11871200000E-01  0.67263470000     -0.35713080000    
     0.19316000000      0.22730000000E-03  0.26652000000E-02  0.27612300000E-01  0.62460130000    
   })
  (type: [am = s]
   {exp coef:0} = {
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   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
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      769.97000000      0.12748600000E-01 -0.48647000000E-02  0.78320000000E-03
      248.20000000      0.63374200000E-01 -0.24839400000E-01  0.40855000000E-02
      93.364000000      0.20657750000     -0.84175900000E-01  0.13598700000E-01
      38.251000000      0.40929630000     -0.18008850000      0.30269500000E-01
      16.422000000      0.39191830000     -0.15855550000      0.24179000000E-01
      6.7918000000      0.10294410000      0.23553760000     -0.42377700000E-01
      2.8336000000     -0.72030000000E-03  0.58205870000     -0.12656610000    
      1.1062000000      0.20950000000E-02  0.33666190000     -0.49944400000E-01
     0.22250000000     -0.32900000000E-03  0.17191200000E-01  0.44941990000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.61772000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      65.337000000      0.27382500000E-01
      18.497000000      0.15108050000    
      6.3150000000      0.37492170000    
      2.1635000000      0.47507990000    
     0.66675000000      0.29827500000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.18840000000       1.0000000000    
   })
 ]
%
% BASIS SET: (14s,11p,6d) -> [5s,4p,2d]
 germanium: "cc-pVDZ": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
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      5041.9000000      0.33664900000E-01 -0.10608000000E-01  0.41200000000E-02 -0.10560000000E-02
      1644.5000000      0.11012490000     -0.37160200000E-01  0.14355700000E-01 -0.36674000000E-02
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      231.36000000      0.42106700000     -0.21439770000      0.86579400000E-01 -0.22220000000E-01
      94.762000000      0.27667910000     -0.17826170000      0.81586100000E-01 -0.21527500000E-01
      29.274000000      0.29218000000E-01  0.47774040000     -0.29347700000      0.80675200000E-01
      12.450000000     -0.65903000000E-02  0.63559830000     -0.53679830000      0.15249580000    
      3.6463000000      0.22430000000E-02  0.72217400000E-01  0.56379850000     -0.19805280000    
      1.5025000000     -0.10382000000E-02 -0.12726500000E-01  0.69471820000     -0.40739540000    
     0.24503000000      0.26950000000E-03  0.29608000000E-02  0.31573000000E-01  0.64772880000    
   })
  (type: [am = s]
   {exp coef:0} = {
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   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
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      845.72000000      0.12217600000E-01 -0.47354000000E-02  0.92120000000E-03
      272.74000000      0.61049000000E-01 -0.24264300000E-01  0.48273000000E-02
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      42.148000000      0.40389420000     -0.18002470000      0.36635400000E-01
      18.149000000      0.39700270000     -0.16632950000      0.30786700000E-01
      7.5934000000      0.11054810000      0.21937170000     -0.48064300000E-01
      3.1964000000      0.76800000000E-04  0.58202390000     -0.15598040000    
      1.2743000000      0.21263000000E-02  0.34777200000     -0.63237000000E-01
     0.28258000000     -0.37440000000E-03  0.19245500000E-01  0.50408190000    
   })
  (type: [am = p]
   {exp coef:0} = {
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   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
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      21.302000000      0.14544210000    
      7.3436000000      0.37137210000    
      2.5651000000      0.48000020000    
     0.81970000000      0.28968000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.24700000000       1.0000000000    
   })
 ]
%
% BASIS SET: (14s,11p,6d) -> [5s,4p,2d]
 arsenic: "cc-pVDZ": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
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      248.08843000      0.42085090000     -0.21429480000      0.87567000000E-01 -0.24199100000E-01
      101.57851000      0.27922570000     -0.18105260000      0.83517800000E-01 -0.23633900000E-01
      31.475513000      0.30030100000E-01  0.47254100000     -0.29329350000      0.86631700000E-01
      13.437282000     -0.68804000000E-02  0.63861940000     -0.54705200000      0.16858390000    
      4.0086900000      0.24240000000E-02  0.75810700000E-01  0.54387380000     -0.20914250000    
      1.6849290000     -0.11491000000E-02 -0.13527800000E-01  0.71435910000     -0.45009180000    
     0.30001900000      0.30950000000E-03  0.31970000000E-02  0.35344300000E-01  0.66039780000    
   })
  (type: [am = s]
   {exp coef:0} = {
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   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
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      8.3860880000      0.11641960000      0.20867000000     -0.52356900000E-01
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      1.4472820000      0.21633000000E-02  0.35374650000     -0.74047700000E-01
     0.34777900000     -0.41500000000E-03  0.20643900000E-01  0.53580940000    
   })
  (type: [am = p]
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   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
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      24.181589000      0.14113400000    
      8.4017770000      0.36875790000    
      2.9805020000      0.48406260000    
     0.97900300000      0.28244340000    
   })
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   {exp coef:0} = {
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 ]
%
% BASIS SET: (14s,11p,6d) -> [5s,4p,2d]
 selenium: "cc-pVDZ": [
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   {exp coef:0 coef:1 coef:2 coef:3} = {
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      108.63000000      0.28159220000     -0.18365930000      0.85421200000E-01 -0.25614800000E-01
      33.760000000      0.30811000000E-01  0.46754540000     -0.29325810000      0.91942700000E-01
      14.465000000     -0.71617000000E-02  0.64147400000     -0.55707270000      0.18387000000    
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     0.35859000000      0.34650000000E-03  0.33792000000E-02  0.38824600000E-01  0.67758180000    
   })
  (type: [am = s]
   {exp coef:0} = {
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   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
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      119.25000000      0.19722010000     -0.84107100000E-01  0.20186600000E-01
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      1.5883000000      0.22838000000E-02  0.34168160000     -0.68782100000E-01
     0.40969000000     -0.47560000000E-03  0.19912500000E-01  0.55959440000    
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  (type: [am = p]
   {exp coef:0} = {
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   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
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      27.180000000      0.13751830000    
      9.5068000000      0.36648240000    
      3.4168000000      0.48747170000    
      1.1479000000      0.27657690000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
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   })
 ]
%
% BASIS SET: (14s,11p,6d) -> [5s,4p,2d]
 bromine: "cc-pVDZ": [
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   {exp coef:0 coef:1 coef:2 coef:3} = {
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      283.28000000      0.42044110000     -0.21413100000      0.89485900000E-01 -0.27614500000E-01
      115.91000000      0.28380410000     -0.18609110000      0.87278600000E-01 -0.27394500000E-01
      36.124000000      0.31545500000E-01  0.46282610000     -0.29336440000      0.96409400000E-01
      15.532000000     -0.74268000000E-02  0.64411410000     -0.56671090000      0.19768710000    
      4.7857000000      0.27728000000E-02  0.82550200000E-01  0.51056580000     -0.22666930000    
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     0.42028000000      0.38120000000E-03  0.35288000000E-02  0.42151200000E-01  0.68898650000    
   })
  (type: [am = s]
   {exp coef:0} = {
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   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
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      125.16000000      0.20093580000     -0.86944500000E-01  0.22381600000E-01
      51.511000000      0.40474190000     -0.18934220000      0.50971700000E-01
      22.281000000      0.39571510000     -0.17108820000      0.41400900000E-01
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      4.0132000000     -0.90900000000E-03  0.58984000000     -0.22325400000    
      1.7002000000      0.24832000000E-02  0.31719440000     -0.56417900000E-01
     0.47194000000     -0.57440000000E-03  0.17983300000E-01  0.58080790000    
   })
  (type: [am = p]
   {exp coef:0} = {
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   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      104.83000000      0.22658300000E-01
      30.272000000      0.13458950000    
      10.649000000      0.36471810000    
      3.8696000000      0.49041960000    
      1.3239000000      0.27138850000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.40980000000       1.0000000000    
   })
 ]
%
% BASIS SET: (14s,11p,6d) -> [5s,4p,2d]
 krypton: "cc-pVDZ": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      681358.82000      0.19690000000E-03 -0.62200000000E-04  0.24900000000E-04 -0.79000000000E-05
      102126.48000      0.15286000000E-02 -0.47940000000E-03  0.19280000000E-03 -0.61400000000E-04
      23243.710000      0.79500000000E-02 -0.25341000000E-02  0.10149000000E-02 -0.32300000000E-03
      6582.0073000      0.32493800000E-01 -0.10363600000E-01  0.41857000000E-02 -0.13330000000E-02
      2146.4286000      0.10672400000     -0.36351600000E-01  0.14645900000E-01 -0.46672000000E-02
      774.33782000      0.26757010000     -0.99373700000E-01  0.41107000000E-01 -0.13135200000E-01
      301.67020000      0.42018510000     -0.21406100000      0.90395500000E-01 -0.29034200000E-01
      123.41184000      0.28580150000     -0.18831920000      0.89062300000E-01 -0.29017300000E-01
      38.567551000      0.32246100000E-01  0.45838160000     -0.29357180000      0.10026640000    
      16.637379000     -0.76828000000E-02  0.64656640000     -0.57596980000      0.21038180000    
      5.1987950000      0.29393000000E-02  0.85657900000E-01  0.49685780000     -0.23324710000    
      2.2948140000     -0.14662000000E-02 -0.15612300000E-01  0.76168950000     -0.55464970000    
     0.48521100000      0.41440000000E-03  0.36490000000E-02  0.45326700000E-01  0.69695220000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.18627000000       1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      4474.2699000      0.15195000000E-02 -0.62080000000E-03  0.17010000000E-03
      1060.5790000      0.12742400000E-01 -0.52212000000E-02  0.14064000000E-02
      342.20812000      0.63646500000E-01 -0.26846300000E-01  0.73963000000E-02
      128.99842000      0.20856350000     -0.91582300000E-01  0.24825400000E-01
      53.087222000      0.41224230000     -0.19681640000      0.55715500000E-01
      22.959425000      0.38781030000     -0.16347500000      0.41213200000E-01
      9.5073000000      0.10038200000      0.27382040000     -0.87605700000E-01
      4.0830550000     -0.25078000000E-02  0.59815920000     -0.24405860000    
      1.7504460000      0.27139000000E-02  0.27504530000     -0.29500700000E-01
     0.52919000000     -0.69770000000E-03  0.12770600000E-01  0.60122950000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.16436900000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      115.52532000      0.21955700000E-01
      33.465246000      0.13216200000    
      11.830459000      0.36334840000    
      4.3397710000      0.49295820000    
      1.5075240000      0.26675600000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.50300000000       1.0000000000    
   })
 ]
)
mpqc-2.3.1/lib/basis/cc-pvqz.kv0000644001335200001440000021774510043114674015646 0ustar  cljanssusers%BASIS "cc-pVQZ" CARTESIAN
basis:(
%Elements                             References
%--------                             ----------
% H     : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
% He    : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
%Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
%Na - Mg: D.E. Woon and T.H. Dunning, Jr.  (to be published)
%Al - Ar: D.E. Woon and T.H. Dunning, Jr.  J. Chem. Phys. 98, 1358 (1993).
%Ca     : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
%
%
% BASIS SET: (6s,3p,2d,1f) -> [4s,3p,2d,1f]
 hydrogen: "cc-pVQZ": [
  (type: [am = s]
   {exp coef:0} = {
      82.640000000      0.20060000000E-02
      12.410000000      0.15343000000E-01
      2.8240000000      0.75579000000E-01
   })
  (type: [am = s]
   {exp coef:0} = {
     0.79770000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.25810000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.89890000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      2.2920000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.83800000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.29200000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.0620000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.66200000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.3970000000       1.0000000000    
   })
 ]
%
% BASIS SET: (7s,3p,2d,1f) -> [4s,3p,2d,1f]
 helium: "cc-pVQZ": [
  (type: [am = s]
   {exp coef:0} = {
      528.50000000      0.94000000000E-03
      79.310000000      0.72140000000E-02
      18.050000000      0.35975000000E-01
      5.0850000000      0.12778200000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.6090000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.53630000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.18330000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      5.9940000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.7450000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.56000000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      4.2990000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.2230000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      2.6800000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
 lithium: "cc-pVQZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      6601.0000000      0.11700000000E-03 -0.18000000000E-04
      989.70000000      0.91100000000E-03 -0.14200000000E-03
      225.70000000      0.47280000000E-02 -0.74100000000E-03
      64.290000000      0.19197000000E-01 -0.30200000000E-02
      21.180000000      0.63047000000E-01 -0.10123000000E-01
      7.7240000000      0.16320800000     -0.27094000000E-01
      3.0030000000      0.31482700000     -0.57359000000E-01
      1.2120000000      0.39393600000     -0.93895000000E-01
     0.49300000000      0.19691800000     -0.12109100000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.95150000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.47910000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.22200000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      6.2500000000      0.33880000000E-02
      1.3700000000      0.19316000000E-01
     0.36720000000      0.79104000000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.11920000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.44740000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.17950000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.34400000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.15300000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.68000000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.24600000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.12920000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.23800000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
 beryllium: "cc-pVQZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      14630.000000      0.92000000000E-04 -0.17000000000E-04
      2191.0000000      0.71300000000E-03 -0.13000000000E-03
      498.20000000      0.37350000000E-02 -0.67900000000E-03
      140.90000000      0.15468000000E-01 -0.28570000000E-02
      45.860000000      0.52874000000E-01 -0.98130000000E-02
      16.470000000      0.14569400000     -0.28609000000E-01
      6.3190000000      0.30268100000     -0.63760000000E-01
      2.5350000000      0.40493600000     -0.11723100000    
      1.0350000000      0.22238700000     -0.12120200000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.25280000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.10520000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.42610000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      14.030000000      0.40990000000E-02
      3.1680000000      0.25626000000E-01
     0.90240000000      0.10376800000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.30360000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.11300000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.42860000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.0720000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.44100000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.18110000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.48100000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.25500000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.41500000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
 boron: "cc-pVQZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      23870.000000      0.88000000000E-04 -0.18000000000E-04
      3575.0000000      0.68700000000E-03 -0.13900000000E-03
      812.80000000      0.36000000000E-02 -0.72500000000E-03
      229.70000000      0.14949000000E-01 -0.30630000000E-02
      74.690000000      0.51435000000E-01 -0.10581000000E-01
      26.810000000      0.14330200000     -0.31365000000E-01
      10.320000000      0.30093500000     -0.71012000000E-01
      4.1780000000      0.40352600000     -0.13210300000    
      1.7270000000      0.22534000000     -0.12307200000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.47040000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.18960000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.73940000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      22.260000000      0.50950000000E-02
      5.0580000000      0.33206000000E-01
      1.4870000000      0.13231400000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.50710000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.18120000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.64630000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.1100000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.40200000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.14500000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.88200000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.31100000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.67300000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
 carbon: "cc-pVQZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      33980.000000      0.91000000000E-04 -0.19000000000E-04
      5089.0000000      0.70400000000E-03 -0.15100000000E-03
      1157.0000000      0.36930000000E-02 -0.78500000000E-03
      326.60000000      0.15360000000E-01 -0.33240000000E-02
      106.10000000      0.52929000000E-01 -0.11512000000E-01
      38.110000000      0.14704300000     -0.34160000000E-01
      14.750000000      0.30563100000     -0.77173000000E-01
      6.0350000000      0.39934500000     -0.14149300000    
      2.5300000000      0.21705100000     -0.11801900000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.73550000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.29050000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.11110000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      34.510000000      0.53780000000E-02
      7.9150000000      0.36132000000E-01
      2.3680000000      0.14249300000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.81320000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.28900000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.10070000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.8480000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.64900000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.22800000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.4190000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.48500000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.0110000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
 nitrogen: "cc-pVQZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      45840.000000      0.92000000000E-04 -0.20000000000E-04
      6868.0000000      0.71700000000E-03 -0.15900000000E-03
      1563.0000000      0.37490000000E-02 -0.82400000000E-03
      442.40000000      0.15532000000E-01 -0.34780000000E-02
      144.30000000      0.53146000000E-01 -0.11966000000E-01
      52.180000000      0.14678700000     -0.35388000000E-01
      20.340000000      0.30466300000     -0.80077000000E-01
      8.3810000000      0.39768400000     -0.14672200000    
      3.5290000000      0.21764100000     -0.11636000000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.0540000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.41180000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.15520000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      49.330000000      0.55330000000E-02
      11.370000000      0.37962000000E-01
      3.4350000000      0.14902800000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.1820000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.41730000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.14280000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.8370000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.96800000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.33500000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      2.0270000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.68500000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.4270000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
 oxygen: "cc-pVQZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      61420.000000      0.90000000000E-04 -0.20000000000E-04
      9199.0000000      0.69800000000E-03 -0.15900000000E-03
      2091.0000000      0.36640000000E-02 -0.82900000000E-03
      590.90000000      0.15218000000E-01 -0.35080000000E-02
      192.30000000      0.52423000000E-01 -0.12156000000E-01
      69.320000000      0.14592100000     -0.36261000000E-01
      26.970000000      0.30525800000     -0.82992000000E-01
      11.100000000      0.39850800000     -0.15209000000    
      4.6820000000      0.21698000000     -0.11533100000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.4280000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.55470000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.20670000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      63.420000000      0.60440000000E-02
      14.660000000      0.41799000000E-01
      4.4590000000      0.16114300000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.5310000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.53020000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.17500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      3.7750000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.3000000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.44400000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      2.6660000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.85900000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.8460000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
 fluorine: "cc-pVQZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      74530.000000      0.95000000000E-04 -0.22000000000E-04
      11170.000000      0.73800000000E-03 -0.17200000000E-03
      2543.0000000      0.38580000000E-02 -0.89100000000E-03
      721.00000000      0.15926000000E-01 -0.37480000000E-02
      235.90000000      0.54289000000E-01 -0.12862000000E-01
      85.600000000      0.14951300000     -0.38061000000E-01
      33.550000000      0.30825200000     -0.86239000000E-01
      13.930000000      0.39485300000     -0.15586500000    
      5.9150000000      0.21103100000     -0.11091400000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.8430000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.71240000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.26370000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      80.390000000      0.63470000000E-02
      18.630000000      0.44204000000E-01
      5.6940000000      0.16851400000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.9530000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.67020000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.21660000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      5.0140000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.7250000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.58600000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      3.5620000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.1480000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      2.3760000000       1.0000000000    
   })
 ]
%
% BASIS SET: (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
 neon: "cc-pVQZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      99920.000000      0.86000000000E-04 -0.20000000000E-04
      14960.000000      0.66900000000E-03 -0.15800000000E-03
      3399.0000000      0.35180000000E-02 -0.82400000000E-03
      958.90000000      0.14667000000E-01 -0.35000000000E-02
      311.20000000      0.50962000000E-01 -0.12233000000E-01
      111.70000000      0.14374400000     -0.37017000000E-01
      43.320000000      0.30456200000     -0.86113000000E-01
      17.800000000      0.40010500000     -0.15838100000    
      7.5030000000      0.21864400000     -0.11428800000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.3370000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.90010000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.33010000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      99.680000000      0.65660000000E-02
      23.150000000      0.45979000000E-01
      7.1080000000      0.17341900000    
   })
  (type: [am = p]
   {exp coef:0} = {
      2.4410000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.83390000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.26620000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      6.4710000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.2130000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.74700000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      4.6570000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.5240000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      2.9830000000       1.0000000000    
   })
 ]
%
% BASIS SET: (19s,12p,3d,2f,1g) -> [6s,5p,3d,2f,1g]
 sodium: "cc-pVQZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      1224000.0000      0.47889400000E-05 -0.11695800000E-05  0.17587100000E-06
      183200.00000      0.37239500000E-04 -0.90911000000E-05  0.13659400000E-05
      41700.000000      0.19583100000E-03 -0.47849900000E-04  0.71979500000E-05
      11810.000000      0.82669800000E-03 -0.20196200000E-03  0.30334900000E-04
      3853.0000000      0.30025100000E-02 -0.73583700000E-03  0.11075200000E-03
      1391.0000000      0.97031000000E-02 -0.23874600000E-02  0.35859600000E-03
      542.50000000      0.28233700000E-01 -0.70496900000E-02  0.10627200000E-02
      224.90000000      0.73205800000E-01 -0.18785600000E-01  0.28268700000E-02
      97.930000000      0.16289700000     -0.44615300000E-01  0.67674200000E-02
      44.310000000      0.28870800000     -0.89774100000E-01  0.13648000000E-01
      20.650000000      0.34682900000     -0.14294000000      0.22281400000E-01
      9.7290000000      0.20686500000     -0.12431500000      0.19601100000E-01
      4.2280000000      0.32800900000E-01  0.99964800000E-01 -0.16770800000E-01
      1.9690000000     -0.64773600000E-03  0.41708000000     -0.77373400000E-01
     0.88900000000      0.14587800000E-02  0.47512300000     -0.11350100000    
     0.39640000000     -0.17834600000E-03  0.16326800000     -0.13913000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.69930000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.32890000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.16120000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      413.40000000      0.90819600000E-03 -0.90174100000E-04
      97.980000000      0.74177300000E-02 -0.73934200000E-03
      31.370000000      0.35746400000E-01 -0.35730900000E-02
      11.620000000      0.11852000000     -0.12014200000E-01
      4.6710000000      0.26140300000     -0.26717800000E-01
      1.9180000000      0.37839500000     -0.39275300000E-01
     0.77750000000      0.33463200000     -0.37608300000E-01
     0.30130000000      0.12684400000     -0.43322800000E-01
     0.22750000000     -0.14711700000E-01  0.51800300000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.75270000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.31260000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.13420000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.15380000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.86500000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.48700000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.19120000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.10360000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.17220000000       1.0000000000    
   })
 ]
%
% BASIS SET: (16s,12p,3d,2f,1g) -> [6s,5p,3d,2f,1g]
 magnesium: "cc-pVQZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      327600.00000      0.30960800000E-04 -0.78317300000E-05  0.15090800000E-05
      49050.000000      0.24095400000E-03 -0.60793500000E-04  0.11713400000E-04
      11150.000000      0.12666000000E-02 -0.32119700000E-03  0.61898000000E-04
      3152.0000000      0.53335900000E-02 -0.13495500000E-02  0.26008800000E-03
      1025.0000000      0.19077000000E-01 -0.49057000000E-02  0.94621800000E-03
      368.80000000      0.58805800000E-01 -0.15356100000E-01  0.29659500000E-02
      143.20000000      0.15145400000     -0.42340900000E-01  0.82124500000E-02
      58.960000000      0.30071600000     -0.94060300000E-01  0.18397700000E-01
      25.400000000      0.38114900000     -0.16342500000      0.32665700000E-01
      11.150000000      0.21358400000     -0.12475400000      0.25731500000E-01
      4.0040000000      0.23121000000E-01  0.23562300000     -0.53535100000E-01
      1.7010000000     -0.23075700000E-02  0.57756300000     -0.15689500000    
     0.70600000000      0.12890000000E-02  0.33523200000     -0.20665900000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.14100000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.68080000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.30630000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      539.60000000      0.83396900000E-03 -0.13207600000E-03
      127.90000000      0.68921500000E-02 -0.10953800000E-02
      41.020000000      0.33787400000E-01 -0.53949500000E-02
      15.250000000      0.11440100000     -0.18557200000E-01
      6.1660000000      0.25951400000     -0.42737500000E-01
      2.5610000000      0.38509500000     -0.64768400000E-01
      1.0600000000      0.33537300000     -0.62781800000E-01
     0.41760000000      0.11064100000     -0.24491200000E-01
     0.26900000000     -0.12131500000E-01  0.10476100000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.12230000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.54760000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.23880000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.10600000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.19440000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.35700000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.18100000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.35900000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.30700000000       1.0000000000    
   })
 ]
%
% BASIS SET: (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g]
 aluminum: "cc-pVQZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      419600.00000      0.27821900000E-04 -0.72375400000E-05  0.16715000000E-05
      62830.000000      0.21633000000E-03 -0.56173300000E-04  0.12964100000E-04
      14290.000000      0.11375400000E-02 -0.29652800000E-03  0.68510100000E-04
      4038.0000000      0.47963500000E-02 -0.12491300000E-02  0.28827400000E-03
      1312.0000000      0.17238900000E-01 -0.45510100000E-02  0.10527600000E-02
      470.50000000      0.53806600000E-01 -0.14439300000E-01  0.33387800000E-02
      181.80000000      0.14132600000     -0.40346400000E-01  0.93921700000E-02
      74.460000000      0.28926800000     -0.92261800000E-01  0.21604700000E-01
      31.900000000      0.38482500000     -0.16451000000      0.39587300000E-01
      13.960000000      0.23285200000     -0.14129600000      0.34918000000E-01
      5.1800000000      0.29333000000E-01  0.19536500000     -0.52841500000E-01
      2.2650000000     -0.30057400000E-02  0.57247500000     -0.19187800000    
     0.96640000000      0.16667300000E-02  0.37404100000     -0.25411500000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.24470000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.11840000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.50210000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      891.30000000      0.49175500000E-03 -0.88869500000E-04
      211.30000000      0.41584300000E-02 -0.74582300000E-03
      68.280000000      0.21253800000E-01 -0.38702500000E-02
      25.700000000      0.76405800000E-01 -0.13935000000E-01
      10.630000000      0.19427700000     -0.36686000000E-01
      4.6020000000      0.33442800000     -0.62779700000E-01
      2.0150000000      0.37502600000     -0.78960200000E-01
     0.87060000000      0.20404100000     -0.28858900000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.29720000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.11000000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.39890000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.80400000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.19900000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.49400000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.15400000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.40100000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.35700000000       1.0000000000    
   })
 ]
%
% BASIS SET: (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g]
 silicon: "cc-pVQZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      513000.00000      0.26092000000E-04 -0.69488000000E-05  0.17806800000E-05
      76820.000000      0.20290500000E-03 -0.53964100000E-04  0.13814800000E-04
      17470.000000      0.10671500000E-02 -0.28471600000E-03  0.73000500000E-04
      4935.0000000      0.45059700000E-02 -0.12020300000E-02  0.30766600000E-03
      1602.0000000      0.16235900000E-01 -0.43839700000E-02  0.11256300000E-02
      574.10000000      0.50891300000E-01 -0.13977600000E-01  0.35843500000E-02
      221.50000000      0.13515500000     -0.39351600000E-01  0.10172800000E-01
      90.540000000      0.28129200000     -0.91428300000E-01  0.23752000000E-01
      38.740000000      0.38533600000     -0.16560900000      0.44348300000E-01
      16.950000000      0.24565100000     -0.15250500000      0.41904100000E-01
      6.4520000000      0.34314500000E-01  0.16852400000     -0.50250400000E-01
      2.8740000000     -0.33488400000E-02  0.56928400000     -0.21657800000    
      1.2500000000      0.18762500000E-02  0.39805600000     -0.28644800000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.35990000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.16990000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.70660000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      1122.0000000      0.44814300000E-03 -0.96488300000E-04
      266.00000000      0.38163900000E-02 -0.81197100000E-03
      85.920000000      0.19810500000E-01 -0.43008700000E-02
      32.330000000      0.72701700000E-01 -0.15750200000E-01
      13.370000000      0.18983900000     -0.42954100000E-01
      5.8000000000      0.33567200000     -0.75257400000E-01
      2.5590000000      0.37936500000     -0.97144600000E-01
      1.1240000000      0.20119300000     -0.22750700000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.39880000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.15330000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.57280000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.12000000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.30200000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.76000000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.21200000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.54100000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.46100000000       1.0000000000    
   })
 ]
%
% BASIS SET: (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g]
 phosphorus: "cc-pVQZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      615200.00000      0.24745000000E-04 -0.67220500000E-05  0.18474000000E-05
      92120.000000      0.19246500000E-03 -0.52231100000E-04  0.14338000000E-04
      20950.000000      0.10120200000E-02 -0.27536100000E-03  0.75722800000E-04
      5920.0000000      0.42726100000E-02 -0.11630700000E-02  0.31920500000E-03
      1922.0000000      0.15416100000E-01 -0.42428100000E-02  0.11685100000E-02
      688.00000000      0.48597600000E-01 -0.13611400000E-01  0.37426700000E-02
      265.00000000      0.13006000000     -0.38511400000E-01  0.10681700000E-01
      108.20000000      0.27451400000     -0.90664300000E-01  0.25265700000E-01
      46.220000000      0.38540200000     -0.16658400000      0.47928300000E-01
      20.230000000      0.25593400000     -0.16144700000      0.47709600000E-01
      7.8590000000      0.39123700000E-01  0.14678100000     -0.46652500000E-01
      3.5470000000     -0.36801000000E-02  0.56668200000     -0.23496800000    
      1.5640000000      0.20821100000E-02  0.41643300000     -0.31133700000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.48880000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.22660000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.93310000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      1367.0000000      0.42101500000E-03 -0.10082700000E-03
      324.00000000      0.36098500000E-02 -0.85449900000E-03
      104.60000000      0.18921700000E-01 -0.45711600000E-02
      39.370000000      0.70556000000E-01 -0.17032700000E-01
      16.260000000      0.18815700000     -0.47520400000E-01
      7.0560000000      0.33870900000     -0.85278600000E-01
      3.1300000000      0.38194300000     -0.10967600000    
      1.3940000000      0.19526100000     -0.16118100000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.51790000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.20320000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.76980000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.16500000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.41300000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.0360000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.28000000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.70300000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.59700000000       1.0000000000    
   })
 ]
%
% BASIS SET: (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g]
 sulfur: "cc-pVQZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      727800.00000      0.23602500000E-04 -0.65217900000E-05  0.18940600000E-05
      109000.00000      0.18348200000E-03 -0.50663100000E-04  0.14694800000E-04
      24800.000000      0.96427800000E-03 -0.26683300000E-03  0.77546000000E-04
      7014.0000000      0.40653700000E-02 -0.11260100000E-02  0.32650900000E-03
      2278.0000000      0.14697300000E-01 -0.41118600000E-02  0.11968600000E-02
      814.70000000      0.46508100000E-01 -0.13245400000E-01  0.38479900000E-02
      313.40000000      0.12550800000     -0.37700400000E-01  0.11053900000E-01
      127.70000000      0.26843300000     -0.89855400000E-01  0.26464500000E-01
      54.480000000      0.38480900000     -0.16709800000      0.50877100000E-01
      23.850000000      0.26537200000     -0.16935400000      0.53003000000E-01
      9.4280000000      0.43732600000E-01  0.12782400000     -0.42551800000E-01
      4.2900000000     -0.37880700000E-02  0.56486200000     -0.25085300000    
      1.9090000000      0.21808300000E-02  0.43176700000     -0.33315200000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.62700000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.28730000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.11720000000       1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      1546.0000000      0.44118300000E-03 -0.11311000000E-03
      366.40000000      0.37757100000E-02 -0.95858100000E-03
      118.40000000      0.19836000000E-01 -0.51347100000E-02
      44.530000000      0.74206300000E-01 -0.19264100000E-01
      18.380000000      0.19732700000     -0.53598000000E-01
      7.9650000000      0.35185100000     -0.96033300000E-01
      3.5410000000      0.37868700000     -0.11818300000    
      1.5910000000      0.17093100000      0.92319400000E-02
   })
  (type: [am = p]
   {exp coef:0} = {
     0.62050000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.24200000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.90140000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.20300000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.50400000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.2500000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.33500000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.86900000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.68300000000       1.0000000000    
   })
 ]
%
% BASIS SET: (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g]
 chlorine: "cc-pVQZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      834900.00000      0.23168800000E-04 -0.64964900000E-05  0.19664500000E-05
      125000.00000      0.18015400000E-03 -0.50489500000E-04  0.15262000000E-04
      28430.000000      0.94778200000E-03 -0.26611300000E-03  0.80608600000E-04
      8033.0000000      0.40013900000E-02 -0.11249900000E-02  0.33996000000E-03
      2608.0000000      0.14462900000E-01 -0.41049700000E-02  0.12455100000E-02
      933.90000000      0.45658600000E-01 -0.13198700000E-01  0.39961200000E-02
      360.00000000      0.12324800000     -0.37534200000E-01  0.11475100000E-01
      147.00000000      0.26436900000     -0.89723300000E-01  0.27550400000E-01
      62.880000000      0.38298900000     -0.16767100000      0.53291700000E-01
      27.600000000      0.27093400000     -0.17476300000      0.57124600000E-01
      11.080000000      0.47140400000E-01  0.11490900000     -0.39520100000E-01
      5.0750000000     -0.37176600000E-02  0.56361800000     -0.26434300000    
      2.2780000000      0.21915800000E-02  0.44160600000     -0.34929100000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.77750000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.35270000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.14310000000       1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      1703.0000000      0.47403900000E-03 -0.12826600000E-03
      403.60000000      0.40641200000E-02 -0.10935600000E-02
      130.30000000      0.21335500000E-01 -0.58342900000E-02
      49.050000000      0.79461100000E-01 -0.21925800000E-01
      20.260000000      0.20892700000     -0.60138500000E-01
      8.7870000000      0.36494500000     -0.10692900000    
      3.9190000000      0.37172500000     -0.12245400000    
      1.7650000000      0.14629200000      0.38361900000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.72070000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.28390000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.10600000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.25400000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.62800000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.5510000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.42300000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.0890000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.82700000000       1.0000000000    
   })
 ]
%
% BASIS SET: (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g]
 argon: "cc-pVQZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      950600.00000      0.22754500000E-04 -0.64620100000E-05  0.20205600000E-05
      142300.00000      0.17694500000E-03 -0.50234600000E-04  0.15685100000E-04
      32360.000000      0.93128200000E-03 -0.26480400000E-03  0.82861700000E-04
      9145.0000000      0.39286000000E-02 -0.11189500000E-02  0.34926400000E-03
      2970.0000000      0.14206400000E-01 -0.40827600000E-02  0.12797600000E-02
      1064.0000000      0.44811400000E-01 -0.13121600000E-01  0.41036500000E-02
      410.80000000      0.12100100000     -0.37285500000E-01  0.11778900000E-01
      168.00000000      0.26057900000     -0.89470900000E-01  0.28386800000E-01
      71.990000000      0.38136400000     -0.16805400000      0.55240600000E-01
      31.670000000      0.27605800000     -0.17959400000      0.60749200000E-01
      12.890000000      0.50517900000E-01  0.10295300000     -0.36201200000E-01
      5.9290000000     -0.35986600000E-02  0.56263000000     -0.27539800000    
      2.6780000000      0.21879800000E-02  0.45035500000     -0.36284500000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.94160000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.42390000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.17140000000       1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      1890.0000000      0.49575200000E-03 -0.13886300000E-03
      447.80000000      0.42517200000E-02 -0.11887000000E-02
      144.60000000      0.22327700000E-01 -0.63255300000E-02
      54.460000000      0.83087800000E-01 -0.23881300000E-01
      22.510000000      0.21711000000     -0.64923800000E-01
      9.7740000000      0.37450700000     -0.11544400000    
      4.3680000000      0.36644500000     -0.12365100000    
      1.9590000000      0.12924500000      0.64905500000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.82600000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.32970000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.12420000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.31100000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.76300000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.8730000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.54300000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.3250000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.0070000000       1.0000000000    
   })
 ]
%
% BASIS SET: (22s,16p,7d,2f,1g) -> [7s,6p,4d,2f,1g]
 calcium: "cc-pVQZ": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      7503960.0000      0.22400000000E-05 -0.65000000000E-06  0.22000000000E-06 -0.50000000000E-07
      1123486.0000      0.17440000000E-04 -0.50700000000E-05  0.17500000000E-05 -0.42000000000E-06
      255663.50000      0.91770000000E-04 -0.26630000000E-04  0.91800000000E-05 -0.21900000000E-05
      72416.060000      0.38768000000E-03 -0.11266000000E-03  0.38880000000E-04 -0.92900000000E-05
      23626.040000      0.14118500000E-02 -0.41030000000E-03  0.14138000000E-03 -0.33740000000E-04
      8529.9860000      0.45935900000E-02 -0.13411100000E-02  0.46324000000E-03 -0.11070000000E-03
      3327.3410000      0.13597330000E-01 -0.39940400000E-02  0.13773100000E-02 -0.32862000000E-03
      1380.3540000      0.36673600000E-01 -0.10989030000E-01  0.38078600000E-02 -0.91050000000E-03
      602.21490000      0.88720760000E-01 -0.27564470000E-01  0.95564100000E-02 -0.22809000000E-02
      273.88740000      0.18414893000     -0.62162460000E-01  0.21831320000E-01 -0.52309500000E-02
      128.94510000      0.30074216000     -0.11860476000      0.42149510000E-01 -0.10083610000E-01
      62.422990000      0.32434815000     -0.17410494000      0.64628450000E-01 -0.15612940000E-01
      30.574370000      0.17195747000     -0.11847714000      0.45359830000E-01 -0.10883380000E-01
      13.855220000      0.24809330000E-01  0.19457468000     -0.82498530000E-01  0.19957680000E-01
      6.8362040000     -0.10340800000E-02  0.54661131000     -0.32315107000      0.83488600000E-01
      3.3781530000      0.10129000000E-02  0.38126324000     -0.36063496000      0.95949510000E-01
      1.4919070000     -0.46678000000E-03  0.51878530000E-01  0.20438954000     -0.63957720000E-01
     0.72114000000      0.18662000000E-03 -0.20499600000E-02  0.69610089000     -0.24522487000    
     0.33415200000     -0.88080000000E-04  0.16880900000E-02  0.36177498000     -0.28584670000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.82382000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.41655000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.19973000000E-01   1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
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      2216.2550000      0.41049000000E-03 -0.13361000000E-03  0.27950000000E-04
      719.75960000      0.23556700000E-02 -0.77014000000E-03  0.16003000000E-03
      275.17280000      0.10254910000E-01 -0.33645300000E-02  0.70417000000E-03
      116.39240000      0.35660350000E-01 -0.11866240000E-01  0.24692200000E-02
      52.777700000      0.99640560000E-01 -0.33894230000E-01  0.71189900000E-02
      25.131880000      0.21320626000     -0.75143290000E-01  0.15690170000E-01
      12.314160000      0.33153524000     -0.12144348000      0.25785640000E-01
      6.1667970000      0.32934263000     -0.12922084000      0.26936560000E-01
      3.1142790000      0.15466414000      0.15877030000E-01 -0.48558600000E-02
      1.5190130000      0.22155260000E-01  0.30853676000     -0.76542120000E-01
     0.72543500000      0.55191000000E-03  0.47281521000     -0.11554459000    
     0.34092600000      0.15177000000E-03  0.29410281000     -0.12127062000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.14400000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.58000000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.23160000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      26.270830000      0.73460000000E-02
      7.3078200000      0.40901000000E-01
      2.4549800000      0.13006500000    
     0.88714000000      0.24415100000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.30925000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.10316000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.33740000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.48830000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.11650000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.14660000000       1.0000000000    
   })
 ]
%
% BASIS SET: (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g]
 gallium: "cc-pVQZ": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
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      1688053.4000      0.31600000000E-04 -0.98000000000E-05  0.37000000000E-05 -0.90000000000E-06
      384140.83000      0.16620000000E-03 -0.51500000000E-04  0.19700000000E-04 -0.46000000000E-05
      108807.03000      0.70170000000E-03 -0.21760000000E-03  0.83000000000E-04 -0.19300000000E-04
      35497.691000      0.25508000000E-02 -0.79320000000E-03  0.30290000000E-03 -0.70500000000E-04
      12815.104000      0.82653000000E-02 -0.25821000000E-02  0.98500000000E-03 -0.22900000000E-03
      4998.1087000      0.24195000000E-01 -0.76652000000E-02  0.29341000000E-02 -0.68350000000E-03
      2072.8848000      0.63657200000E-01 -0.20756700000E-01  0.79572000000E-02 -0.18505000000E-02
      903.74582000      0.14576510000     -0.50775800000E-01  0.19676100000E-01 -0.45930000000E-02
      410.44307000      0.27033130000     -0.10738020000      0.42178300000E-01 -0.98343000000E-02
      192.60636000      0.34915710000     -0.18065200000      0.73864500000E-01 -0.17384900000E-01
      92.049678000      0.23744330000     -0.17367010000      0.74753100000E-01 -0.17575200000E-01
      42.047811000      0.48083300000E-01  0.11082510000     -0.53410800000E-01  0.12525400000E-01
      21.069217000     -0.22966000000E-02  0.54183660000     -0.35739190000      0.90340000000E-01
      10.447915000      0.17904000000E-02  0.44678990000     -0.42507130000      0.11047210000    
      4.7776580000     -0.82760000000E-03  0.76210500000E-01  0.20109920000     -0.61211900000E-01
      2.2825660000      0.35430000000E-03 -0.93710000000E-03  0.71459660000     -0.25617680000    
      1.0353030000     -0.14110000000E-03  0.17806000000E-02  0.36881490000     -0.26037720000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.25767400000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.11917900000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.51294000000E-01   1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      22059.771000      0.54700000000E-04 -0.20700000000E-04  0.34000000000E-05
      5222.3129000      0.48650000000E-03 -0.18460000000E-03  0.30000000000E-04
      1696.0601000      0.27990000000E-02 -0.10640000000E-02  0.17500000000E-03
      648.76573000      0.12239600000E-01 -0.46946000000E-02  0.76420000000E-03
      275.10267000      0.42747600000E-01 -0.16648600000E-01  0.27458000000E-02
      125.34634000      0.11871870000     -0.47811400000E-01  0.78140000000E-02
      60.054334000      0.24858280000     -0.10453030000      0.17421500000E-01
      29.723768000      0.36016220000     -0.16129650000      0.26485200000E-01
      15.039781000      0.29501710000     -0.11431700000      0.19395000000E-01
      7.5722730000      0.98479400000E-01  0.14590560000     -0.31312900000E-01
      3.7386760000      0.87671000000E-02  0.42719890000     -0.80163400000E-01
      1.7967880000      0.13961000000E-02  0.42404150000     -0.10017290000    
     0.82991000000      0.77000000000E-04  0.15994400000     -0.10587800000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.27287400000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.10154000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.37658000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      766.43696000      0.17450000000E-03
      231.00425000      0.16577000000E-02
      89.781238000      0.92899000000E-02
      39.546681000      0.34890500000E-01
      18.607583000      0.96345300000E-01
      9.1512870000      0.19557030000    
      4.5650050000      0.28359420000    
      2.2530660000      0.30825150000    
      1.0867230000      0.25196200000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.50330400000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.21228300000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.82800000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.18100000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.47100000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.40320000000       1.0000000000    
   })
 ]
%
% BASIS SET: (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g]
 germanium: "cc-pVQZ": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      12360507.000      0.39000000000E-05 -0.12000000000E-05  0.50000000000E-06 -0.10000000000E-06
      1850697.8000      0.30500000000E-04 -0.95000000000E-05  0.37000000000E-05 -0.90000000000E-06
      421131.42000      0.16050000000E-03 -0.49900000000E-04  0.19200000000E-04 -0.49000000000E-05
      119278.26000      0.67760000000E-03 -0.21090000000E-03  0.81300000000E-04 -0.20800000000E-04
      38912.277000      0.24637000000E-02 -0.76860000000E-03  0.29650000000E-03 -0.76100000000E-04
      14048.682000      0.79835000000E-02 -0.25025000000E-02  0.96480000000E-03 -0.24720000000E-03
      5480.6992000      0.23377400000E-01 -0.74259000000E-02  0.28715000000E-02 -0.73730000000E-03
      2274.2055000      0.61574200000E-01 -0.20124900000E-01  0.77973000000E-02 -0.19981000000E-02
      992.24129000      0.14150760000     -0.49298600000E-01  0.19292200000E-01 -0.49640000000E-02
      450.99966000      0.26469420000     -0.10486830000      0.41620000000E-01 -0.10693000000E-01
      211.82024000      0.34832570000     -0.17832750000      0.73536800000E-01 -0.19084300000E-01
      101.41102000      0.24541960000     -0.17895810000      0.77832000000E-01 -0.20164300000E-01
      46.914090000      0.53564600000E-01  0.87384200000E-01 -0.42358200000E-01  0.10836200000E-01
      23.508950000     -0.18380000000E-02  0.52709200000     -0.34475370000      0.96211000000E-01
      11.681311000      0.18049000000E-02  0.46795510000     -0.44567130000      0.12799790000    
      5.4345260000     -0.84760000000E-03  0.89220600000E-01  0.15115440000     -0.50606500000E-01
      2.6088080000      0.36680000000E-03 -0.34230000000E-03  0.71742950000     -0.28529170000    
      1.1984420000     -0.15420000000E-03  0.19144000000E-02  0.40356340000     -0.30653590000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.32980800000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.15543300000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.66913000000E-01   1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      24017.466000      0.53100000000E-04 -0.20400000000E-04  0.40000000000E-05
      5685.7175000      0.47200000000E-03 -0.18180000000E-03  0.35700000000E-04
      1846.4859000      0.27187000000E-02 -0.10491000000E-02  0.20800000000E-03
      706.24981000      0.11914500000E-01 -0.46392000000E-02  0.91210000000E-03
      299.45610000      0.41762500000E-01 -0.16509000000E-01  0.32823000000E-02
      136.43904000      0.11658940000     -0.47660900000E-01  0.94139000000E-02
      65.390155000      0.24583380000     -0.10496780000      0.21091700000E-01
      32.393735000      0.35912610000     -0.16337450000      0.32500000000E-01
      16.415616000      0.29779290000     -0.11809980000      0.23997200000E-01
      8.2877870000      0.10177080000      0.14201780000     -0.37118600000E-01
      4.1126340000      0.94072000000E-02  0.42743240000     -0.98813000000E-01
      1.9988540000      0.14350000000E-02  0.42561670000     -0.12356590000    
     0.94429100000      0.35400000000E-04  0.15820340000     -0.11013300000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.34121100000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.13435000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.51735000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      864.67411000      0.16450000000E-03
      261.03763000      0.15654000000E-02
      101.77030000      0.87954000000E-02
      45.116641000      0.33185200000E-01
      21.430686000      0.91953700000E-01
      10.659861000      0.18920170000    
      5.3922870000      0.28058920000    
      2.7044970000      0.31174740000    
      1.3285440000      0.25541970000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.62645200000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.26601300000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.10630000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.54920000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.21900000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.46810000000       1.0000000000    
   })
 ]
%
% BASIS SET: (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g]
 arsenic: "cc-pVQZ": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      13600341.000      0.38000000000E-05 -0.12000000000E-05  0.50000000000E-06 -0.10000000000E-06
      2036507.3000      0.29200000000E-04 -0.91000000000E-05  0.36000000000E-05 -0.10000000000E-05
      463432.78000      0.15380000000E-03 -0.48000000000E-04  0.18700000000E-04 -0.52000000000E-05
      131259.94000      0.64960000000E-03 -0.20280000000E-03  0.79000000000E-04 -0.21700000000E-04
      42819.192000      0.23625000000E-02 -0.73920000000E-03  0.28810000000E-03 -0.79400000000E-04
      15457.019000      0.76609000000E-02 -0.24089000000E-02  0.93860000000E-03 -0.25830000000E-03
      6028.4583000      0.22467200000E-01 -0.71538000000E-02  0.27946000000E-02 -0.77090000000E-03
      2500.5599000      0.59342500000E-01 -0.19433300000E-01  0.76098000000E-02 -0.20946000000E-02
      1090.6149000      0.13710150000     -0.47747100000E-01  0.18869900000E-01 -0.52164000000E-02
      495.62154000      0.25894720000     -0.10226390000      0.41006300000E-01 -0.11316300000E-01
      232.81669000      0.34728470000     -0.17583260000      0.73127500000E-01 -0.20393500000E-01
      111.63118000      0.25342470000     -0.18374940000      0.80719400000E-01 -0.22466400000E-01
      52.269950000      0.59626600000E-01  0.64827600000E-01 -0.31630000000E-01  0.85590000000E-02
      26.149878000     -0.11861000000E-02  0.51092810000     -0.33173760000      0.99569200000E-01
      13.018757000      0.17791000000E-02  0.48731430000     -0.46382210000      0.14345010000    
      6.1554320000     -0.84550000000E-03  0.10336360000      0.10369900000     -0.37190100000E-01
      2.9591270000      0.36600000000E-03  0.63550000000E-03  0.71829860000     -0.30853680000    
      1.3738740000     -0.16220000000E-03  0.19766000000E-02  0.43533050000     -0.34786490000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.40885000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.19451100000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.83641000000E-01   1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      25570.418000      0.53300000000E-04 -0.20800000000E-04  0.46000000000E-05
      6052.9237000      0.47440000000E-03 -0.18550000000E-03  0.41200000000E-04
      1965.7002000      0.27330000000E-02 -0.10704000000E-02  0.23930000000E-03
      751.77229000      0.11987100000E-01 -0.47392000000E-02  0.10531000000E-02
      318.68140000      0.42076600000E-01 -0.16888500000E-01  0.37863000000E-02
      145.14749000      0.11758910000     -0.48844500000E-01  0.10910100000E-01
      69.541162000      0.24787470000     -0.10759890000      0.24385300000E-01
      34.451376000      0.36051480000     -0.16693760000      0.37648200000E-01
      17.460610000      0.29559210000     -0.11692140000      0.26513700000E-01
      8.8086090000      0.99216300000E-01  0.15145050000     -0.44546400000E-01
      4.3786460000      0.87866000000E-02  0.43717310000     -0.11676810000    
      2.1444050000      0.14462000000E-02  0.41970780000     -0.14094410000    
      1.0293500000     -0.44700000000E-04  0.14376360000     -0.12121000000E-02
   })
  (type: [am = p]
   {exp coef:0} = {
     0.40463600000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.16562200000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.65610000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      996.97960000      0.14620000000E-03
      300.98518000      0.14034000000E-02
      117.23473000      0.80195000000E-02
      51.956904000      0.31004800000E-01
      24.689440000      0.87847800000E-01
      12.295171000      0.18522500000    
      6.2446520000      0.28082510000    
      3.1554600000      0.31631980000    
      1.5680490000      0.25711920000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.74864700000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.31912500000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.13000000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.26400000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.64400000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.54650000000       1.0000000000    
   })
 ]
%
% BASIS SET: (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g]
 selenium: "cc-pVQZ": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
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      2247500.0000      0.27900000000E-04 -0.87000000000E-05  0.34000000000E-05 -0.10000000000E-05
      511450.00000      0.14660000000E-03 -0.45900000000E-04  0.18100000000E-04 -0.53000000000E-05
      144870.00000      0.61900000000E-03 -0.19390000000E-03  0.76300000000E-04 -0.22300000000E-04
      47261.000000      0.22514000000E-02 -0.70640000000E-03  0.27810000000E-03 -0.81400000000E-04
      17062.000000      0.73030000000E-02 -0.23030000000E-02  0.90680000000E-03 -0.26490000000E-03
      6654.5000000      0.21444200000E-01 -0.68425000000E-02  0.26999000000E-02 -0.79060000000E-03
      2759.8000000      0.56812200000E-01 -0.18633500000E-01  0.73726000000E-02 -0.21539000000E-02
      1203.2000000      0.13208070000     -0.45951200000E-01  0.18336000000E-01 -0.53812000000E-02
      546.53000000      0.25234690000     -0.99219300000E-01  0.40181200000E-01 -0.11769400000E-01
      256.63000000      0.34592960000     -0.17288130000      0.72486400000E-01 -0.21462900000E-01
      123.14000000      0.26238900000     -0.18849730000      0.83562600000E-01 -0.24690400000E-01
      58.263000000      0.66793800000E-01  0.42261000000E-01 -0.20759200000E-01  0.57774000000E-02
      29.023000000     -0.33320000000E-03  0.49367910000     -0.31835350000      0.10152090000    
      14.465000000      0.17275000000E-02  0.50528180000     -0.47983330000      0.15785700000    
      6.9348000000     -0.82990000000E-03  0.11841500000      0.59281900000E-01 -0.22421900000E-01
      3.3299000000      0.35780000000E-03  0.19567000000E-02  0.71741160000     -0.32907760000    
      1.5600000000     -0.16660000000E-03  0.19648000000E-02  0.46386360000     -0.38734430000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.49291000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.23525000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.10037000000       1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
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      1938.9000000      0.31174000000E-02 -0.12386000000E-02  0.29980000000E-03
      741.66000000      0.13597700000E-01 -0.54607000000E-02  0.13201000000E-02
      314.50000000      0.47278800000E-01 -0.19293600000E-01  0.46857000000E-02
      143.31000000      0.12978560000     -0.54971500000E-01  0.13373700000E-01
      68.650000000      0.26573830000     -0.11779520000      0.28924500000E-01
      33.995000000      0.36735440000     -0.17407820000      0.42945400000E-01
      17.185000000      0.27478050000     -0.95579800000E-01  0.22327200000E-01
      8.5740000000      0.79167900000E-01  0.20597140000     -0.63603100000E-01
      4.2206000000      0.51349000000E-02  0.47354310000     -0.14361470000    
      2.0521000000      0.13319000000E-02  0.38319220000     -0.14472930000    
     0.96156000000     -0.20330000000E-03  0.92087200000E-01  0.63038000000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.42151000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.17626000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.70663000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
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      345.33000000      0.12573000000E-02
      134.46000000      0.72882000000E-02
      59.567000000      0.28864700000E-01
      28.283000000      0.83898700000E-01
      14.061000000      0.18197710000    
      7.1390000000      0.28260570000    
      3.6148000000      0.32204530000    
      1.8072000000      0.25816330000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.86944000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.37036000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.15300000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.28400000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.70970000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.57300000000       1.0000000000    
   })
 ]
%
% BASIS SET: (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g]
 bromine: "cc-pVQZ": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
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      2466600.0000      0.26700000000E-04 -0.84000000000E-05  0.33000000000E-05 -0.10000000000E-05
      561310.00000      0.14040000000E-03 -0.44100000000E-04  0.17500000000E-04 -0.54000000000E-05
      158990.00000      0.59270000000E-03 -0.18620000000E-03  0.74000000000E-04 -0.22700000000E-04
      51869.000000      0.21561000000E-02 -0.67830000000E-03  0.26970000000E-03 -0.82700000000E-04
      18726.000000      0.69959000000E-02 -0.22122000000E-02  0.87990000000E-03 -0.26940000000E-03
      7303.6000000      0.20564500000E-01 -0.65752000000E-02  0.26198000000E-02 -0.80420000000E-03
      3029.1000000      0.54589300000E-01 -0.17932800000E-01  0.71671000000E-02 -0.21949000000E-02
      1320.8000000      0.12752260000     -0.44332100000E-01  0.17856100000E-01 -0.54939000000E-02
      600.03000000      0.24597800000     -0.96347800000E-01  0.39396000000E-01 -0.12096000000E-01
      281.90000000      0.34365080000     -0.16968140000      0.71710200000E-01 -0.22262300000E-01
      135.54000000      0.27025300000     -0.19207690000      0.85887700000E-01 -0.26606300000E-01
      64.870000000      0.74479500000E-01  0.20873100000E-01 -0.10386100000E-01  0.27580000000E-02
      32.129000000      0.87870000000E-03  0.47449960000     -0.30401350000      0.10168030000    
      16.037000000      0.15755000000E-02  0.52149070000     -0.49331780000      0.17041320000    
      7.7849000000     -0.76020000000E-03  0.13480010000      0.16089000000E-01 -0.62220000000E-02
      3.7247000000      0.32110000000E-03  0.36614000000E-02  0.71466860000     -0.34525700000    
      1.7583000000     -0.15860000000E-03  0.18840000000E-02  0.49047950000     -0.42348400000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.58331000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.27856000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.11829000000       1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
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      6298.2000000      0.54990000000E-03 -0.22120000000E-03  0.57200000000E-04
      2045.2000000      0.31620000000E-02 -0.12736000000E-02  0.32970000000E-03
      782.16000000      0.13797900000E-01 -0.56179000000E-02  0.14562000000E-02
      331.63000000      0.47981200000E-01 -0.19860000000E-01  0.51591000000E-02
      151.11000000      0.13157100000     -0.56553100000E-01  0.14761700000E-01
      72.392000000      0.26858610000     -0.12094790000      0.31769400000E-01
      35.862000000      0.36834730000     -0.17730980000      0.47068000000E-01
      18.134000000      0.27113630000     -0.92147200000E-01  0.22387100000E-01
      9.0430000000      0.76222200000E-01  0.21876830000     -0.72025400000E-01
      4.4500000000      0.46749000000E-02  0.48546700000     -0.16264290000    
      2.1661000000      0.12565000000E-02  0.37219700000     -0.14965030000    
     0.99628000000     -0.23570000000E-03  0.77690700000E-01  0.10645170000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.45443000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.19404000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.78997000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1289.6000000      0.11900000000E-03
      389.75000000      0.11551000000E-02
      151.76000000      0.67648000000E-02
      67.223000000      0.27301700000E-01
      31.913000000      0.80929800000E-01
      15.857000000      0.17940110000    
      8.0545000000      0.28400860000    
      4.0887000000      0.32667970000    
      2.0556000000      0.25849000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.99509000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.42313000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.17790000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.34070000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.82570000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.64910000000       1.0000000000    
   })
 ]
%
% BASIS SET: (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g]
 krypton: "cc-pVQZ": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      18226108.000      0.32000000000E-05 -0.10000000000E-05  0.40000000000E-06 -0.10000000000E-06
      2728802.5000      0.25200000000E-04 -0.79000000000E-05  0.32000000000E-05 -0.10000000000E-05
      620997.71000      0.13280000000E-03 -0.41800000000E-04  0.16800000000E-04 -0.53000000000E-05
      175899.58000      0.56070000000E-03 -0.17660000000E-03  0.70900000000E-04 -0.22600000000E-04
      57387.497000      0.20401000000E-02 -0.64340000000E-03  0.25820000000E-03 -0.82300000000E-04
      20717.181000      0.66235000000E-02 -0.20999000000E-02  0.84330000000E-03 -0.26840000000E-03
      8078.8899000      0.19499600000E-01 -0.62453000000E-02  0.25115000000E-02 -0.80140000000E-03
      3349.5170000      0.51936400000E-01 -0.17080400000E-01  0.68921000000E-02 -0.21937000000E-02
      1459.7812000      0.12211660000     -0.42381500000E-01  0.17222000000E-01 -0.55074000000E-02
      662.89391000      0.23836530000     -0.92867900000E-01  0.38315900000E-01 -0.12226600000E-01
      311.39215000      0.34070510000     -0.16573900000      0.70543800000E-01 -0.22761700000E-01
      149.93751000      0.27928550000     -0.19550880000      0.88071700000E-01 -0.28360600000E-01
      72.498249000      0.84099200000E-01 -0.16409000000E-02  0.63280000000E-03 -0.75650000000E-03
      35.569354000      0.25042000000E-02  0.45300710000     -0.28810650000      0.10013650000    
      17.766633000      0.13574000000E-02  0.53707510000     -0.50497970000      0.18153320000    
      8.7123830000     -0.65910000000E-03  0.15289710000     -0.26777300000E-01  0.11186700000E-01
      4.1449710000      0.27010000000E-03  0.57411000000E-02  0.70987180000     -0.35758430000    
      1.9696490000     -0.14360000000E-03  0.17414000000E-02  0.51580200000     -0.45723050000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.67995200000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.32450200000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.13744100000       1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      28600.831000      0.60500000000E-04 -0.24600000000E-04  0.67000000000E-05
      6770.9912000      0.53780000000E-03 -0.21920000000E-03  0.59600000000E-04
      2199.0489000      0.30934000000E-02 -0.12628000000E-02  0.34320000000E-03
      841.17957000      0.13515000000E-01 -0.55756000000E-02  0.15190000000E-02
      356.76633000      0.47095900000E-01 -0.19754600000E-01  0.53881000000E-02
      162.63620000      0.12962000000     -0.56448800000E-01  0.15493500000E-01
      77.966035000      0.26611080000     -0.12149230000      0.33517600000E-01
      38.661489000      0.36780580000     -0.17949070000      0.50191100000E-01
      19.576791000      0.27403720000     -0.96231400000E-01  0.24455000000E-01
      9.7917610000      0.78711300000E-01  0.21631900000     -0.75295300000E-01
      4.8353830000      0.49842000000E-02  0.48997210000     -0.17605340000    
      2.3681250000      0.12267000000E-02  0.37267580000     -0.15707240000    
      1.0899960000     -0.24480000000E-03  0.75008800000E-01  0.13045790000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.50458800000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.21845500000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.89959000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1437.7792000      0.11080000000E-03
      434.26846000      0.10828000000E-02
      168.92699000      0.64065000000E-02
      74.777535000      0.26237900000E-01
      35.516024000      0.78823500000E-01
      17.671051000      0.17706770000    
      9.0046110000      0.28396220000    
      4.5947730000      0.32947020000    
      2.3264860000      0.25890010000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.1332470000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.48130700000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.20530000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.41300000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.95570000000       1.0000000000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
     0.73950000000       1.0000000000    
   })
 ]
)
mpqc-2.3.1/lib/basis/cc-pvtz.kv0000644001335200001440000016373310043114674015646 0ustar  cljanssusers%BASIS "cc-pVTZ" CARTESIAN
basis:(
%Elements                             References
%--------                             ----------
% H     : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
% He    : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
%Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
%Na - Mg: D.E. Woon and T.H. Dunning, Jr.  (to be published)
%Al - Ar: D.E. Woon and T.H. Dunning, Jr.  J. Chem. Phys. 98, 1358 (1993).
%Ca     : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
%
%
% BASIS SET: (5s,2p,1d) -> [3s,2p,1d]
 hydrogen: "cc-pVTZ": [
  (type: [am = s]
   {exp coef:0} = {
      33.870000000      0.60680000000E-02
      5.0950000000      0.45308000000E-01
      1.1590000000      0.20282200000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.32580000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.10270000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.4070000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.38800000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.0570000000       1.0000000000    
   })
 ]
%
% BASIS SET: (6s,2p,1d) -> [3s,2p,1d]
 helium: "cc-pVTZ": [
  (type: [am = s]
   {exp coef:0} = {
      234.00000000      0.25870000000E-02
      35.160000000      0.19533000000E-01
      7.9890000000      0.90998000000E-01
      2.2120000000      0.27205000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.66690000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.20890000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      3.0440000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.75800000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.9650000000       1.0000000000    
   })
 ]
%
% BASIS SET: (11s,5p,2d,1f) -> [4s,3p,2d,1f]
 lithium: "cc-pVTZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      5988.0000000      0.13300000000E-03 -0.21000000000E-04
      898.90000000      0.10250000000E-02 -0.16100000000E-03
      205.90000000      0.52720000000E-02 -0.82000000000E-03
      59.240000000      0.20929000000E-01 -0.33260000000E-02
      19.870000000      0.66340000000E-01 -0.10519000000E-01
      7.4060000000      0.16577500000     -0.28097000000E-01
      2.9300000000      0.31503800000     -0.55936000000E-01
      1.1890000000      0.39352300000     -0.99237000000E-01
     0.47980000000      0.19087000000     -0.11218900000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.75090000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.28320000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      3.2660000000      0.86300000000E-02
     0.65110000000      0.47538000000E-01
     0.16960000000      0.20977200000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.55780000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.20500000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.18740000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.80100000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.18290000000       1.0000000000    
   })
 ]
%
% BASIS SET: (11s,5p,2d,1f) -> [4s,3p,2d,1f]
 beryllium: "cc-pVTZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      6863.0000000      0.23600000000E-03 -0.43000000000E-04
      1030.0000000      0.18260000000E-02 -0.33300000000E-03
      234.70000000      0.94520000000E-02 -0.17360000000E-02
      66.560000000      0.37957000000E-01 -0.70120000000E-02
      21.690000000      0.11996500000     -0.23126000000E-01
      7.7340000000      0.28216200000     -0.58138000000E-01
      2.9160000000      0.42740400000     -0.11455600000    
      1.1300000000      0.26627800000     -0.13590800000    
     0.11010000000     -0.72750000000E-02  0.57744100000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.25770000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.44090000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      7.4360000000      0.10736000000E-01
      1.5770000000      0.62854000000E-01
     0.43520000000      0.24818000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.14380000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.49940000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.34800000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.18030000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.32500000000       1.0000000000    
   })
 ]
%
% BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f]
 boron: "cc-pVTZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      5473.0000000      0.55500000000E-03 -0.11200000000E-03
      820.90000000      0.42910000000E-02 -0.86800000000E-03
      186.80000000      0.21949000000E-01 -0.44840000000E-02
      52.830000000      0.84441000000E-01 -0.17683000000E-01
      17.080000000      0.23855700000     -0.53639000000E-01
      5.9990000000      0.43507200000     -0.11900500000    
      2.2080000000      0.34195500000     -0.16582400000    
     0.24150000000     -0.95450000000E-02  0.59598100000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.58790000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.86100000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      12.050000000      0.13118000000E-01
      2.6130000000      0.79896000000E-01
     0.74750000000      0.27727500000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.23850000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.76980000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.66100000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.19900000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.49000000000       1.0000000000    
   })
 ]
%
% BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f]
 carbon: "cc-pVTZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      8236.0000000      0.53100000000E-03 -0.11300000000E-03
      1235.0000000      0.41080000000E-02 -0.87800000000E-03
      280.80000000      0.21087000000E-01 -0.45400000000E-02
      79.270000000      0.81853000000E-01 -0.18133000000E-01
      25.590000000      0.23481700000     -0.55760000000E-01
      8.9970000000      0.43440100000     -0.12689500000    
      3.3190000000      0.34612900000     -0.17035200000    
     0.36430000000     -0.89830000000E-02  0.59868400000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.90590000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.12850000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      18.710000000      0.14031000000E-01
      4.1330000000      0.86866000000E-01
      1.2000000000      0.29021600000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.38270000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.12090000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.0970000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.31800000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.76100000000       1.0000000000    
   })
 ]
%
% BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f]
 nitrogen: "cc-pVTZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      11420.000000      0.52300000000E-03 -0.11500000000E-03
      1712.0000000      0.40450000000E-02 -0.89500000000E-03
      389.30000000      0.20775000000E-01 -0.46240000000E-02
      110.00000000      0.80727000000E-01 -0.18528000000E-01
      35.570000000      0.23307400000     -0.57339000000E-01
      12.540000000      0.43350100000     -0.13207600000    
      4.6440000000      0.34747200000     -0.17251000000    
     0.51180000000     -0.85080000000E-02  0.59994400000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.2930000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.17870000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      26.630000000      0.14670000000E-01
      5.9480000000      0.91764000000E-01
      1.7420000000      0.29868300000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.55500000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.17250000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.6540000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.46900000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.0930000000       1.0000000000    
   })
 ]
%
% BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f]
 oxygen: "cc-pVTZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      15330.000000      0.50800000000E-03 -0.11500000000E-03
      2299.0000000      0.39290000000E-02 -0.89500000000E-03
      522.40000000      0.20243000000E-01 -0.46360000000E-02
      147.30000000      0.79181000000E-01 -0.18724000000E-01
      47.550000000      0.23068700000     -0.58463000000E-01
      16.760000000      0.43311800000     -0.13646300000    
      6.2070000000      0.35026000000     -0.17574000000    
     0.68820000000     -0.81540000000E-02  0.60341800000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.7520000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.23840000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      34.460000000      0.15928000000E-01
      7.7490000000      0.99740000000E-01
      2.2800000000      0.31049200000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.71560000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.21400000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      2.3140000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.64500000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.4280000000       1.0000000000    
   })
 ]
%
% BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f]
 fluorine: "cc-pVTZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      19500.000000      0.50700000000E-03 -0.11700000000E-03
      2923.0000000      0.39230000000E-02 -0.91200000000E-03
      664.50000000      0.20200000000E-01 -0.47170000000E-02
      187.50000000      0.79010000000E-01 -0.19086000000E-01
      60.620000000      0.23043900000     -0.59655000000E-01
      21.420000000      0.43287200000     -0.14001000000    
      7.9500000000      0.34996400000     -0.17678200000    
     0.88150000000     -0.78920000000E-02  0.60504300000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.2570000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.30410000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      43.880000000      0.16665000000E-01
      9.9260000000      0.10447200000    
      2.9300000000      0.31726000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.91320000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.26720000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      3.1070000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.85500000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      1.9170000000       1.0000000000    
   })
 ]
%
% BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f]
 neon: "cc-pVTZ": [
  (type: [am = s am = s]
   {exp coef:0 coef:1} = {
      24350.000000      0.50200000000E-03 -0.11800000000E-03
      3650.0000000      0.38810000000E-02 -0.91500000000E-03
      829.60000000      0.19997000000E-01 -0.47370000000E-02
      234.00000000      0.78418000000E-01 -0.19233000000E-01
      75.610000000      0.22967600000     -0.60369000000E-01
      26.730000000      0.43272200000     -0.14250800000    
      9.9270000000      0.35064200000     -0.17771000000    
      1.1020000000     -0.76450000000E-02  0.60583600000    
   })
  (type: [am = s]
   {exp coef:0} = {
      2.8360000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.37820000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      54.700000000      0.17151000000E-01
      12.430000000      0.10765600000    
      3.6790000000      0.32168100000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.1430000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.33000000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      4.0140000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.0960000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      2.5440000000       1.0000000000    
   })
 ]
%
% BASIS SET: (16s,10p,2d,1f) -> [5s,4p,2d,1f]
 sodium: "cc-pVTZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
      423000.00000      0.18061800000E-04 -0.44065300000E-05  0.66301900000E-06
      63340.000000      0.14043000000E-03 -0.34344300000E-04  0.51576900000E-05
      14410.000000      0.73843800000E-03 -0.18011400000E-03  0.27125000000E-04
      4077.0000000      0.31118200000E-02 -0.76390000000E-03  0.11463500000E-03
      1328.0000000      0.11208100000E-01 -0.27524800000E-02  0.41511800000E-03
      478.60000000      0.35282800000E-01 -0.88601600000E-02  0.13297800000E-02
      186.20000000      0.95989700000E-01 -0.24793900000E-01  0.37559500000E-02
      76.920000000      0.21373500000     -0.60599500000E-01  0.91402500000E-02
      33.320000000      0.34868800000     -0.11644600000      0.17985900000E-01
      15.000000000      0.32456600000     -0.16243700000      0.25147700000E-01
      6.8690000000      0.11263300000     -0.43889100000E-01  0.76352200000E-02
      2.6830000000      0.70679700000E-02  0.33791700000     -0.61458900000E-01
      1.1090000000      0.59801000000E-03  0.56134700000     -0.11572100000    
     0.60150000000E-01 -0.53087000000E-05  0.40675400000E-02  0.62640600000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.45400000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.23820000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      243.30000000      0.22439200000E-02 -0.22240100000E-03
      57.390000000      0.17399700000E-01 -0.17427700000E-02
      18.100000000      0.77412500000E-01 -0.77545600000E-02
      6.5750000000      0.21910200000     -0.22518700000E-01
      2.5210000000      0.37852200000     -0.38433000000E-01
     0.96070000000      0.39490200000     -0.45017700000E-01
     0.35120000000      0.16042400000     -0.19213200000E-01
     0.98270000000E-01  0.23331100000E-02  0.18269700000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.37340000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.15000000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.13670000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.63600000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.13970000000       1.0000000000    
   })
 ]
%
% BASIS SET: (15s,10p,2d,1f) -> [5s,4p,2d,1f]
 magnesium: "cc-pVTZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
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      24710.000000      0.56665200000E-03 -0.14350000000E-03  0.27642000000E-04
      5628.0000000      0.29626900000E-02 -0.74871000000E-03  0.14440400000E-03
      1596.0000000      0.12296200000E-01 -0.31440700000E-02  0.60574400000E-03
      521.00000000      0.42732400000E-01 -0.11048100000E-01  0.21352700000E-02
      188.00000000      0.12301300000     -0.33605800000E-01  0.64993400000E-02
      73.010000000      0.27483200000     -0.82594600000E-01  0.16144600000E-01
      29.900000000      0.40181800000     -0.15931400000      0.31576600000E-01
      12.540000000      0.26469700000     -0.15288800000      0.31637400000E-01
      4.3060000000      0.33261200000E-01  0.19084900000     -0.43914000000E-01
      1.8260000000     -0.44133500000E-02  0.57996400000     -0.15109300000    
     0.74170000000      0.20602400000E-02  0.37202900000     -0.21766800000    
     0.76120000000E-01  0.70819500000E-03 -0.11934400000E-01  0.54724500000    
   })
  (type: [am = s]
   {exp coef:0} = {
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   })
  (type: [am = s]
   {exp coef:0} = {
     0.33100000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      316.90000000      0.20753200000E-02 -0.32972700000E-03
      74.860000000      0.16286900000E-01 -0.25875400000E-02
      23.720000000      0.73869700000E-01 -0.11912000000E-01
      8.6690000000      0.21429700000     -0.35022700000E-01
      3.3630000000      0.38215400000     -0.63996800000E-01
      1.3100000000      0.39817800000     -0.70443600000E-01
     0.49110000000      0.15287800000     -0.37583600000E-01
     0.23640000000     -0.43754000000E-02  0.17704300000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.87330000000E-01   1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.32370000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.12600000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
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   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.25200000000       1.0000000000    
   })
 ]
%
% BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f]
 aluminum: "cc-pVTZ": [
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   {exp coef:0 coef:1 coef:2} = {
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      1985.0000000      0.11472800000E-01 -0.30114600000E-02  0.69499200000E-03
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      235.00000000      0.11504000000     -0.32134500000E-01  0.74459800000E-02
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      5.8500000000      0.44458300000E-01  0.12687900000     -0.35437500000E-01
      2.5420000000     -0.48983800000E-02  0.56149400000     -0.17513200000    
      1.0570000000      0.26125300000E-02  0.43661300000     -0.27620300000    
     0.14550000000      0.72206800000E-03 -0.11456300000E-01  0.65280900000    
   })
  (type: [am = s]
   {exp coef:0} = {
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   })
  (type: [am = s]
   {exp coef:0} = {
     0.56500000000E-01   1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
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      105.10000000      0.13068700000E-01 -0.24230800000E-02
      33.470000000      0.61234100000E-01 -0.10865800000E-01
      12.330000000      0.18787000000     -0.36430700000E-01
      4.8690000000      0.36045200000     -0.64107400000E-01
      1.9610000000      0.40845400000     -0.97223900000E-01
     0.18880000000      0.97651400000E-02  0.50344800000    
   })
  (type: [am = p]
   {exp coef:0} = {
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   })
  (type: [am = p]
   {exp coef:0} = {
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   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.10900000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.33300000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
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   })
 ]
%
% BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f]
 silicon: "cc-pVTZ": [
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   {exp coef:0 coef:1 coef:2} = {
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      3.3400000000     -0.40240600000E-02  0.54744100000     -0.19035000000    
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     0.20700000000      0.60793000000E-03 -0.10699600000E-01  0.68118000000    
   })
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   {exp coef:0} = {
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   })
  (type: [am = s]
   {exp coef:0} = {
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   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
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      113.90000000      0.15355200000E-01 -0.33589600000E-02
      36.230000000      0.71399100000E-01 -0.15286000000E-01
      13.340000000      0.21305200000     -0.48921800000E-01
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     0.25280000000      0.39563000000E-02  0.55191900000    
   })
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   {exp coef:0} = {
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  (type: [am = p]
   {exp coef:0} = {
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  (type: [(am = d puream = 1)]
   {exp coef:0} = {
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   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
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 ]
%
% BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f]
 phosphorus: "cc-pVTZ": [
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   {exp coef:0 coef:1 coef:2} = {
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     0.27820000000      0.43229700000E-03 -0.92569500000E-02  0.70091200000    
   })
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   })
  (type: [am = s]
   {exp coef:0} = {
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   })
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      119.40000000      0.18541000000E-01 -0.44591300000E-02
      37.960000000      0.84969300000E-01 -0.20635000000E-01
      13.950000000      0.24461500000     -0.61769400000E-01
      5.4570000000      0.42276600000     -0.10892400000    
      2.1770000000      0.36843900000     -0.10559900000    
     0.28770000000     -0.37900500000E-02  0.57698100000    
   })
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   {exp coef:0} = {
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   })
  (type: [am = p]
   {exp coef:0} = {
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  (type: [(am = d puream = 1)]
   {exp coef:0} = {
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   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
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   })
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 ]
%
% BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f]
 sulfur: "cc-pVTZ": [
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   {exp coef:0 coef:1 coef:2} = {
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     0.34900000000      0.30130600000E-03 -0.91807200000E-02  0.71414700000    
   })
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  (type: [am = s]
   {exp coef:0} = {
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   })
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      43.190000000      0.88540100000E-01 -0.23264700000E-01
      15.870000000      0.25465400000     -0.68519500000E-01
      6.2080000000      0.43398400000     -0.12389600000    
      2.4830000000      0.35495300000     -0.96949900000E-01
     0.32290000000     -0.50297700000E-02  0.56939400000    
   })
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   {exp coef:0} = {
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   })
  (type: [am = p]
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  (type: [(am = d puream = 1)]
   {exp coef:0} = {
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   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
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 ]
%
% BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f]
 chlorine: "cc-pVTZ": [
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   {exp coef:0 coef:1 coef:2} = {
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      6.3340000000      0.31167500000E-02  0.49974100000     -0.20649500000    
      2.6940000000      0.10575100000E-02  0.56373600000     -0.40587100000    
     0.43130000000      0.15613600000E-03 -0.83509100000E-02  0.72566100000    
   })
  (type: [am = s]
   {exp coef:0} = {
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   })
  (type: [am = s]
   {exp coef:0} = {
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   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
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      156.80000000      0.19214800000E-01 -0.51944500000E-02
      49.980000000      0.88509700000E-01 -0.24693800000E-01
      18.420000000      0.25602000000     -0.72816700000E-01
      7.2400000000      0.43692700000     -0.13403000000    
      2.9220000000      0.35033400000     -0.94774200000E-01
     0.38180000000     -0.45842300000E-02  0.56466700000    
   })
  (type: [am = p]
   {exp coef:0} = {
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   })
  (type: [am = p]
   {exp coef:0} = {
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   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
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   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
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   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
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 ]
%
% BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f]
 argon: "cc-pVTZ": [
  (type: [am = s am = s am = s]
   {exp coef:0 coef:1 coef:2} = {
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      99.790000000      0.35678100000     -0.13794200000      0.44396500000E-01
      43.150000000      0.34956300000     -0.20163000000      0.68022400000E-01
      19.140000000      0.11826600000     -0.41283400000E-01  0.14135000000E-01
      7.4880000000      0.56019000000E-02  0.48468000000     -0.20748900000    
      3.2050000000      0.48347300000E-03  0.57922400000     -0.42504500000    
     0.52040000000      0.29202500000E-04 -0.72755300000E-02  0.73362700000    
   })
  (type: [am = s]
   {exp coef:0} = {
      1.1960000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.19540000000       1.0000000000    
   })
  (type: [am = p am = p]
   {exp coef:0 coef:1} = {
      761.80000000      0.23697600000E-02 -0.66721100000E-03
      180.20000000      0.19019900000E-01 -0.53271700000E-02
      57.500000000      0.88080700000E-01 -0.25549400000E-01
      21.240000000      0.25637700000     -0.75719700000E-01
      8.3880000000      0.43871100000     -0.14113300000    
      3.4160000000      0.34756900000     -0.93276800000E-01
     0.45230000000     -0.52388200000E-02  0.56245000000    
   })
  (type: [am = p]
   {exp coef:0} = {
      1.2060000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.15450000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.41000000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      1.2540000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.89000000000       1.0000000000    
   })
 ]
%
% BASIS SET: (20s,14p,6d,1f) -> [6s,5p,3d,1f]
 calcium: "cc-pVTZ": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      2402654.0000      0.93100000000E-05 -0.27000000000E-05  0.93000000000E-06 -0.22000000000E-06
      359789.80000      0.72390000000E-04 -0.21020000000E-04  0.72500000000E-05 -0.17300000000E-05
      81878.090000      0.38059000000E-03 -0.11052000000E-03  0.38110000000E-04 -0.91000000000E-05
      23190.890000      0.16045300000E-02 -0.46666000000E-03  0.16101000000E-03 -0.38440000000E-04
      7565.2120000      0.58078000000E-02 -0.16951300000E-02  0.58466000000E-03 -0.13965000000E-03
      2730.7020000      0.18595660000E-01 -0.54834600000E-02  0.18950400000E-02 -0.45251000000E-03
      1064.6400000      0.52877760000E-01 -0.15965970000E-01  0.55252500000E-02 -0.13203800000E-02
      441.06050000      0.13015149000     -0.41513840000E-01  0.14470100000E-01 -0.34584100000E-02
      191.72690000      0.25931471000     -0.92863870000E-01  0.32715810000E-01 -0.78368600000E-02
      86.537740000      0.36149610000     -0.16531657000      0.60031900000E-01 -0.14415170000E-01
      39.899240000      0.26411160000     -0.17664074000      0.67016830000E-01 -0.16216480000E-01
      17.640650000      0.57093980000E-01  0.64444220000E-01 -0.25936600000E-01  0.63442000000E-02
      8.3599900000     -0.18220000000E-02  0.51087962000     -0.26747467000      0.67406260000E-01
      3.9513300000      0.21116400000E-02  0.49463804000     -0.42697256000      0.11447396000    
      1.7134000000     -0.97709000000E-03  0.87500940000E-01  0.67964050000E-01 -0.26344770000E-01
     0.81086000000      0.45581000000E-03 -0.35910100000E-02  0.71020539000     -0.23369885000    
     0.36025000000     -0.19146000000E-03  0.24922000000E-02  0.44180057000     -0.31607538000    
     0.44840000000E-01 -0.78740000000E-04  0.64587000000E-03 -0.11869240000E-01  0.56111035000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.81080000000E-01   1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.21430000000E-01   1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      4061.2890000      0.19799000000E-03 -0.64550000000E-04  0.13360000000E-04
      962.24650000      0.17320800000E-02 -0.56458000000E-03  0.11852000000E-03
      312.16860000      0.95337900000E-02 -0.31312500000E-02  0.64872000000E-03
      118.71440000      0.38390120000E-01 -0.12740860000E-01  0.26799300000E-02
      49.806700000      0.11675881000     -0.39914030000E-01  0.82851300000E-02
      22.259980000      0.25626874000     -0.90504480000E-01  0.19212350000E-01
      10.287640000      0.37978080000     -0.14261898000      0.29549840000E-01
      4.8611540000      0.30829326000     -0.10980904000      0.24312320000E-01
      2.2487730000      0.85920900000E-01  0.15162490000     -0.41112300000E-01
      1.0336620000      0.21206700000E-02  0.46176411000     -0.10419758000    
     0.46413200000      0.12888000000E-02  0.43260031000     -0.15036537000    
     0.67390000000E-01  0.14728000000E-03  0.25287400000E-02  0.59861164000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.19875000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.25420000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      16.946230000      0.15473000000E-01
      4.4721200000      0.78874000000E-01
      1.4380900000      0.20878000000    
     0.46699000000      0.33021300000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.14151000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.41640000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.15090000000       1.0000000000    
   })
 ]
%
% BASIS SET: (20s,13p,9d,1f) -> [6s,5p,3d,1f]
 gallium: "cc-pVTZ": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      6558157.3000      0.80000000000E-05 -0.25000000000E-05  0.90000000000E-06  0.20000000000E-06
      982025.34000      0.62200000000E-04 -0.19300000000E-04  0.74000000000E-05  0.17000000000E-05
      223467.69000      0.32700000000E-03 -0.10140000000E-03  0.38700000000E-04  0.90000000000E-05
      63288.291000      0.13794000000E-02 -0.42810000000E-03  0.16330000000E-03  0.38000000000E-04
      20642.940000      0.49993000000E-02 -0.15582000000E-02  0.59440000000E-03  0.13820000000E-03
      7450.5224000      0.16060500000E-01 -0.50469000000E-02  0.19292000000E-02  0.44890000000E-03
      2905.0744000      0.46012400000E-01 -0.14805600000E-01  0.56689000000E-02  0.13188000000E-02
      1204.2100000      0.11522240000     -0.38948200000E-01  0.15028200000E-01  0.35016000000E-02
      524.30454000      0.23739210000     -0.89683200000E-01  0.35022200000E-01  0.81673000000E-02
      237.46563000      0.35319890000     -0.16640760000      0.67113500000E-01  0.15733800000E-01
      110.57866000      0.29155000000     -0.20040100000      0.85015600000E-01  0.20028400000E-01
      51.374624000      0.81212900000E-01  0.11494300000E-01 -0.47212000000E-02 -0.10136000000E-02
      24.440846000      0.76550000000E-03  0.49581340000     -0.30167370000     -0.75016200000E-01
      11.768591000      0.16124000000E-02  0.52955500000     -0.48254890000     -0.12579800000    
      5.3421190000     -0.75300000000E-03  0.11101850000      0.89169500000E-01  0.30085700000E-01
      2.4950360000      0.31340000000E-03 -0.70000000000E-03  0.72878300000      0.24881690000    
      1.0987730000     -0.13060000000E-03  0.22283000000E-02  0.42885420000      0.28437060000    
     0.26018000000      0.51300000000E-04 -0.50140000000E-03  0.20724900000E-01 -0.31105940000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.12707900000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.54408000000E-01   1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      8050.1674000      0.31690000000E-03 -0.12030000000E-03  0.20000000000E-04
      1907.5361000      0.27648000000E-02 -0.10492000000E-02  0.16890000000E-03
      618.62746000      0.15120400000E-01 -0.58102000000E-02  0.96680000000E-03
      235.32417000      0.59958300000E-01 -0.23434500000E-01  0.37797000000E-02
      98.899646000      0.17331200000     -0.70827000000E-01  0.11908200000E-01
      44.248215000      0.34108200000     -0.14655110000      0.23569300000E-01
      20.617429000      0.38969670000     -0.17696600000      0.31423300000E-01
      9.7805160000      0.18398170000      0.36382100000E-01 -0.13618800000E-01
      4.4412380000      0.21889600000E-01  0.42328480000     -0.73400300000E-01
      1.9640450000      0.11608000000E-02  0.49525860000     -0.12647850000    
     0.83357800000      0.27350000000E-03  0.17974280000      0.15857900000E-01
   })
  (type: [am = p]
   {exp coef:0} = {
     0.19344500000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.56117000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      244.14741000      0.20270000000E-02
      73.067595000      0.16508800000E-01
      27.592081000      0.70382300000E-01
      11.546518000      0.19114300000    
      5.0486280000      0.32540920000    
      2.1784650000      0.36781990000    
     0.90025300000      0.27446850000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.33732700000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.11690000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.28810000000       1.0000000000    
   })
 ]
%
% BASIS SET: (20s,13p,9d,1f) -> [6s,5p,3d,1f]
 germanium: "cc-pVTZ": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
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      1115318.2000      0.57400000000E-04 -0.17900000000E-04  0.69000000000E-05 -0.18000000000E-05
      253842.65000      0.30190000000E-03 -0.94000000000E-04  0.36200000000E-04 -0.93000000000E-05
      71915.285000      0.12733000000E-02 -0.39640000000E-03  0.15280000000E-03 -0.39200000000E-04
      23470.181000      0.46123000000E-02 -0.14425000000E-02  0.55630000000E-03 -0.14260000000E-03
      8477.4918000      0.14821400000E-01 -0.46675000000E-02  0.18018000000E-02 -0.46210000000E-03
      3308.3908000      0.42553600000E-01 -0.13715300000E-01  0.53085000000E-02 -0.13614000000E-02
      1372.6054000      0.10730550000     -0.36179700000E-01  0.14087700000E-01 -0.36175000000E-02
      598.22007000      0.22451780000     -0.84167900000E-01  0.33201300000E-01 -0.85359000000E-02
      271.38602000      0.34531310000     -0.15887670000      0.64462100000E-01 -0.16650600000E-01
      126.97795000      0.30452610000     -0.20338070000      0.86954000000E-01 -0.22591100000E-01
      60.222065000      0.99067000000E-01 -0.25141000000E-01  0.11874500000E-01 -0.32147000000E-02
      28.018582000      0.41317000000E-02  0.45751520000     -0.27245340000      0.74499800000E-01
      13.517522000      0.10347000000E-02  0.55719390000     -0.50014520000      0.14403330000    
      6.3094060000     -0.48560000000E-03  0.13970550000      0.10855400000E-01 -0.80815000000E-02
      2.9045340000      0.18050000000E-03  0.22645000000E-02  0.72164690000     -0.27041630000    
      1.2875560000     -0.91200000000E-04  0.20927000000E-02  0.48052130000     -0.34016070000    
     0.16773200000     -0.26600000000E-04  0.32810000000E-03 -0.10229700000E-01  0.61906570000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.33655200000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.71069000000E-01   1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      6979.5982000      0.45690000000E-03 -0.17560000000E-03  0.34800000000E-04
      1654.1648000      0.39562000000E-02 -0.15305000000E-02  0.30140000000E-03
      536.02865000      0.21314300000E-01 -0.83145000000E-02  0.16487000000E-02
      203.53713000      0.81871500000E-01 -0.32871800000E-01  0.64982000000E-02
      85.237530000      0.22237320000     -0.93166100000E-01  0.18638300000E-01
      37.841962000      0.39056590000     -0.17555420000      0.35061300000E-01
      17.406512000      0.35604150000     -0.14679120000      0.29589200000E-01
      7.8814920000      0.10703120000      0.18629340000     -0.47245800000E-01
      3.5332130000      0.36941000000E-02  0.52648620000     -0.12498470000    
      1.5214730000      0.19219000000E-02  0.39708590000     -0.12108010000    
     0.19909300000      0.19170000000E-03 -0.33478000000E-02  0.57547300000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.56270400000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.67031000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      282.23911000      0.18275000000E-02
      84.549957000      0.15154500000E-01
      32.073656000      0.66046000000E-01
      13.497495000      0.18394700000    
      5.9585500000      0.32278720000    
      2.6107880000      0.37294590000    
      1.1039870000      0.27517300000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.42404900000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.15200000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.34580000000       1.0000000000    
   })
 ]
%
% BASIS SET: (20s,13p,9d,1f) -> [6s,5p,3d,1f]
 arsenic: "cc-pVTZ": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
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      1270150.9000      0.52800000000E-04 -0.16500000000E-04  0.64000000000E-05 -0.18000000000E-05
      289056.96000      0.27740000000E-03 -0.86600000000E-04  0.33700000000E-04 -0.93000000000E-05
      81879.849000      0.11702000000E-02 -0.36530000000E-03  0.14230000000E-03 -0.39200000000E-04
      26716.564000      0.42421000000E-02 -0.13309000000E-02  0.51880000000E-03 -0.14290000000E-03
      9647.5842000      0.13655700000E-01 -0.43093000000E-02  0.16802000000E-02 -0.46290000000E-03
      3764.1195000      0.39339900000E-01 -0.12697300000E-01  0.49677000000E-02 -0.13687000000E-02
      1561.5656000      0.99929200000E-01 -0.33616000000E-01  0.13211500000E-01 -0.36440000000E-02
      680.81467000      0.21215550000     -0.78947000000E-01  0.31456600000E-01 -0.86884000000E-02
      309.24119000      0.33638660000     -0.15144580000      0.61844600000E-01 -0.17155600000E-01
      145.25736000      0.31551250000     -0.20420140000      0.87956600000E-01 -0.24551400000E-01
      69.739048000      0.11813120000     -0.55736700000E-01  0.25754800000E-01 -0.73524000000E-02
      31.770325000      0.80076000000E-02  0.41876070000     -0.24554590000      0.72008700000E-01
      15.391757000      0.32930000000E-03  0.57587620000     -0.50905720000      0.15762540000    
      7.3415260000     -0.15230000000E-03  0.16968420000     -0.55574900000E-01  0.14207400000E-01
      3.3237160000      0.24700000000E-04  0.60662000000E-02  0.70837960000     -0.28515930000    
      1.4858670000     -0.36600000000E-04  0.17605000000E-02  0.52310270000     -0.38853470000    
     0.21150000000     -0.94000000000E-05  0.23160000000E-03 -0.11117600000E-01  0.64953370000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.42108600000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.88974000000E-01   1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      7423.8614000      0.45990000000E-03 -0.17940000000E-03  0.39900000000E-04
      1759.5166000      0.39823000000E-02 -0.15641000000E-02  0.34880000000E-03
      570.22916000      0.21463800000E-01 -0.84999000000E-02  0.18953000000E-02
      216.57997000      0.82461700000E-01 -0.33632700000E-01  0.75325000000E-02
      90.734252000      0.22389020000     -0.95322800000E-01  0.21431500000E-01
      40.308791000      0.39207040000     -0.17936260000      0.40780700000E-01
      18.555502000      0.35422380000     -0.14666820000      0.32524900000E-01
      8.3965430000      0.10486410000      0.19660160000     -0.54883200000E-01
      3.7673670000      0.33664000000E-02  0.53720880000     -0.15119220000    
      1.6297010000      0.18495000000E-02  0.38573610000     -0.12490110000    
     0.22250300000      0.22970000000E-03 -0.54006000000E-02  0.58552930000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.56826300000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.80405000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      321.01961000      0.16840000000E-02
      96.249305000      0.14158600000E-01
      36.644963000      0.62825900000E-01
      15.493965000      0.17849930000    
      6.8911380000      0.32094520000    
      3.0548310000      0.37735150000    
      1.3142410000      0.27502310000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.51343000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.18770000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.41580000000       1.0000000000    
   })
 ]
%
% BASIS SET: (20s,13p,9d,1f) -> [6s,5p,3d,1f]
 selenium: "cc-pVTZ": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      9563600.0000      0.63000000000E-05 -0.20000000000E-05  0.80000000000E-06 -0.20000000000E-06
      1432100.0000      0.48900000000E-04 -0.15300000000E-04  0.60000000000E-05 -0.18000000000E-05
      325910.00000      0.25740000000E-03 -0.80600000000E-04  0.31700000000E-04 -0.93000000000E-05
      92312.000000      0.10861000000E-02 -0.34000000000E-03  0.13370000000E-03 -0.39100000000E-04
      30116.000000      0.39399000000E-02 -0.12397000000E-02  0.48830000000E-03 -0.14280000000E-03
      10872.000000      0.12704100000E-01 -0.40177000000E-02  0.15821000000E-02 -0.46270000000E-03
      4240.1000000      0.36715600000E-01 -0.11867200000E-01  0.46919000000E-02 -0.13722000000E-02
      1758.4000000      0.93867200000E-01 -0.31534000000E-01  0.12509800000E-01 -0.36628000000E-02
      766.59000000      0.20176770000     -0.74643900000E-01  0.30038100000E-01 -0.88061000000E-02
      348.43000000      0.32805400000     -0.14521790000      0.59727100000E-01 -0.17586700000E-01
      164.03000000      0.32383340000     -0.20384410000      0.88469600000E-01 -0.26207400000E-01
      79.142000000      0.13523370000     -0.78871100000E-01  0.36392000000E-01 -0.10996400000E-01
      35.524000000      0.11707500000E-01  0.38458250000     -0.22353290000      0.69569700000E-01
      17.305000000     -0.34360000000E-03  0.58652700000     -0.51224620000      0.16839470000    
      8.3784000000      0.16650000000E-03  0.19735910000     -0.10842240000      0.34616000000E-01
      3.7405000000     -0.11880000000E-03  0.10010200000E-01  0.69363720000     -0.29787020000    
      1.6890000000      0.20400000000E-04  0.13160000000E-02  0.55587110000     -0.43225690000    
     0.25520000000      0.83000000000E-05  0.11090000000E-03 -0.11383200000E-01  0.67572170000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.50927000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.10651000000       1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      8004.3000000      0.45050000000E-03 -0.17830000000E-03  0.43000000000E-04
      1896.9000000      0.39049000000E-02 -0.15554000000E-02  0.37700000000E-03
      614.71000000      0.21090100000E-01 -0.84727000000E-02  0.20465000000E-02
      233.50000000      0.81292000000E-01 -0.33624500000E-01  0.81899000000E-02
      97.856000000      0.22178410000     -0.95826700000E-01  0.23335600000E-01
      43.514000000      0.39072700000     -0.18139070000      0.44981300000E-01
      20.063000000      0.35597140000     -0.15031520000      0.35747500000E-01
      9.1127000000      0.10732720000      0.19482630000     -0.58686600000E-01
      4.1063000000      0.36985000000E-02  0.54155540000     -0.17095730000    
      1.7949000000      0.18032000000E-02  0.38372990000     -0.12935830000    
     0.24615000000      0.22080000000E-03 -0.50132000000E-02  0.57780690000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.62432000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.88917000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      361.85000000      0.15655000000E-02
      108.55000000      0.13326200000E-01
      41.433000000      0.60152700000E-01
      17.579000000      0.17402930000    
      7.8627000000      0.31956900000    
      3.5180000000      0.38120290000    
      1.5348000000      0.27460860000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.60813000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.22200000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.46200000000       1.0000000000    
   })
 ]
%
% BASIS SET: (20s,13p,9d,1f) -> [6s,5p,3d,1f]
 bromine: "cc-pVTZ": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      10639000.000      0.59000000000E-05 -0.19000000000E-05  0.70000000000E-06 -0.20000000000E-06
      1593400.0000      0.46100000000E-04 -0.14500000000E-04  0.57000000000E-05 -0.18000000000E-05
      362610.00000      0.24220000000E-03 -0.76100000000E-04  0.30300000000E-04 -0.93000000000E-05
      102700.00000      0.10226000000E-02 -0.32100000000E-03  0.12750000000E-03 -0.39100000000E-04
      33501.000000      0.37113000000E-02 -0.11709000000E-02  0.46590000000E-03 -0.14280000000E-03
      12093.000000      0.11978500000E-01 -0.37968000000E-02  0.15096000000E-02 -0.46280000000E-03
      4715.9000000      0.34692700000E-01 -0.11230700000E-01  0.44852000000E-02 -0.13750000000E-02
      1955.6000000      0.89123900000E-01 -0.29927700000E-01  0.11983500000E-01 -0.36784000000E-02
      852.61000000      0.19345570000     -0.71270600000E-01  0.28957100000E-01 -0.88981000000E-02
      387.67000000      0.32090190000     -0.14031360000      0.58156600000E-01 -0.17952900000E-01
      182.68000000      0.32992330000     -0.20307630000      0.88813300000E-01 -0.27573200000E-01
      88.245000000      0.14941210000     -0.96098500000E-01  0.44524400000E-01 -0.14095300000E-01
      39.263000000      0.14993800000E-01  0.35580860000     -0.20603870000      0.67256100000E-01
      19.234000000     -0.91650000000E-03  0.59217920000     -0.51270170000      0.17669280000    
      9.4057000000      0.43800000000E-03  0.22159770000     -0.15093490000      0.52886100000E-01
      4.1601000000     -0.23980000000E-03  0.13764800000E-01  0.67892030000     -0.30759550000    
      1.8995000000      0.73600000000E-04  0.83950000000E-03  0.58176970000     -0.47006580000    
     0.30114000000      0.23900000000E-04 -0.85000000000E-05 -0.11182500000E-01  0.69803410000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.60472000000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.12515000000       1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      8676.5000000      0.43570000000E-03 -0.17480000000E-03  0.45100000000E-04
      2055.9000000      0.37815000000E-02 -0.15263000000E-02  0.39640000000E-03
      666.23000000      0.20478200000E-01 -0.83399000000E-02  0.21555000000E-02
      253.10000000      0.79283400000E-01 -0.33220300000E-01  0.86720000000E-02
      106.12000000      0.21784730000     -0.95418000000E-01  0.24868000000E-01
      47.242000000      0.38785850000     -0.18240260000      0.48547200000E-01
      21.825000000      0.35943500000     -0.15583080000      0.39615600000E-01
      9.9684000000      0.11219950000      0.18678990000     -0.60574900000E-01
      4.5171000000      0.43874000000E-02  0.54277330000     -0.18716990000    
      1.9982000000      0.17809000000E-02  0.38733090000     -0.13777570000    
     0.28145000000      0.21220000000E-03 -0.43784000000E-02  0.57608960000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.70988000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.10204000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      403.83000000      0.14732000000E-02
      121.17000000      0.12672500000E-01
      46.345000000      0.58045100000E-01
      19.721000000      0.17051030000    
      8.8624000000      0.31859580000    
      3.9962000000      0.38450230000    
      1.7636000000      0.27377370000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.70619000000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.26390000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.55150000000       1.0000000000    
   })
 ]
%
% BASIS SET: (20s,13p,9d,1f) -> [6s,5p,3d,1f]
 krypton: "cc-pVTZ": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      11718113.000      0.56000000000E-05 -0.18000000000E-05  0.70000000000E-06 -0.20000000000E-06
      1754604.4000      0.43800000000E-04 -0.13800000000E-04  0.55000000000E-05 -0.18000000000E-05
      399281.32000      0.23050000000E-03 -0.72600000000E-04  0.29200000000E-04 -0.93000000000E-05
      113084.57000      0.97330000000E-03 -0.30630000000E-03  0.12280000000E-03 -0.39100000000E-04
      36885.925000      0.35337000000E-02 -0.11177000000E-02  0.44910000000E-03 -0.14300000000E-03
      13312.209000      0.11416700000E-01 -0.36270000000E-02  0.14557000000E-02 -0.46390000000E-03
      5189.9883000      0.33132500000E-01 -0.10743200000E-01  0.43319000000E-02 -0.13801000000E-02
      2151.6597000      0.85446400000E-01 -0.28699200000E-01  0.11596500000E-01 -0.37001000000E-02
      938.03251000      0.18691240000     -0.68667900000E-01  0.28158500000E-01 -0.89921000000E-02
      426.55732000      0.31497610000     -0.13651550000      0.57033900000E-01 -0.18302100000E-01
      201.06660000      0.33433340000     -0.20224580000      0.89135600000E-01 -0.28755900000E-01
      97.097605000      0.16088100000     -0.10905690000      0.50842100000E-01 -0.16732400000E-01
      42.998724000      0.17843500000E-01  0.33187680000     -0.19210300000      0.65241000000E-01
      21.177075000     -0.13793000000E-02  0.59482500000     -0.51210400000      0.18344220000    
      10.426752000      0.65720000000E-03  0.24248250000     -0.18570070000      0.69218300000E-01
      4.5850080000     -0.33880000000E-03  0.17224100000E-01  0.66541190000     -0.31560340000    
      2.1176030000      0.12110000000E-03  0.36850000000E-03  0.60239250000     -0.50315010000    
     0.34922500000      0.36600000000E-04 -0.11530000000E-03 -0.10645300000E-01  0.71715710000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.70705700000       1.0000000000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.14482100000       1.0000000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      9366.3090000      0.42310000000E-03 -0.17200000000E-03  0.46600000000E-04
      2219.5543000      0.36743000000E-02 -0.15025000000E-02  0.41000000000E-03
      719.45288000      0.19931200000E-01 -0.82269000000E-02  0.22328000000E-02
      273.46446000      0.77422200000E-01 -0.32856600000E-01  0.90144000000E-02
      114.75225000      0.21403860000     -0.95013500000E-01  0.26011500000E-01
      51.155569000      0.38485560000     -0.18331060000      0.51334000000E-01
      23.682676000      0.36263400000     -0.16121610000      0.43092900000E-01
      10.875484000      0.11708180000      0.17876440000     -0.61504000000E-01
      4.9551310000      0.51210000000E-02  0.54378850000     -0.20034240000    
      2.2172670000      0.17539000000E-02  0.39133870000     -0.14573640000    
     0.32215400000      0.21990000000E-03 -0.47800000000E-02  0.57645810000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.80641000000       1.0000000000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.11761900000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
      446.16133000      0.14044000000E-02
      133.96477000      0.12171500000E-01
      51.345907000      0.56391900000E-01
      21.916906000      0.16764300000    
      9.8937250000      0.31773680000    
      4.4925270000      0.38726470000    
      2.0022930000      0.27280060000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.80840900000       1.0000000000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.30060000000       1.0000000000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
     0.66220000000       1.0000000000    
   })
 ]
)
mpqc-2.3.1/lib/basis/dz_LdunningR.kv0000644001335200001440000003175010043114674016646 0ustar  cljanssusers%BASIS "DZ (Dunning)" CARTESIAN
basis:(
%T.H. DUNNING, JR., J. CHEM. PHYS. 53, 2823 (1970).
% T.H. DUNNING, JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE THEORY,
% VOL. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977).
%
%
% BASIS SET: (4s) -> [2s]
 hydrogen: "DZ (Dunning)": [
  (type: [am = s]
   {exp coef:0} = {
           19.240600000      0.03282800
            2.899200000      0.23120800
            0.653400000      0.81723800
   })
  (type: [am = s]
   {exp coef:0} = {
            0.177600000      1.00000000
   })
 ]
%
% BASIS SET: (9s,4p) -> [4s,2p]
 lithium: "DZ (Dunning)": [
  (type: [am = s]
   {exp coef:0} = {
          921.300000000      0.00136700
          138.700000000      0.01042500
           31.940000000      0.04985900
            9.353000000      0.16070100
            3.158000000      0.34460400
            1.157000000      0.42519700
   })
  (type: [am = s]
   {exp coef:0} = {
            0.444600000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.076660000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.028640000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            1.488000000      0.03877000
            0.266700000      0.23625700
            0.072010000      0.83044800
   })
  (type: [am = p]
   {exp coef:0} = {
            0.023700000      1.00000000
   })
 ]
%
% BASIS SET: (9s,5p) -> [4s,2p]
 boron: "DZ (Dunning)": [
  (type: [am = s]
   {exp coef:0} = {
         2788.410000000      0.00212200
          419.039000000      0.01617100
           96.468300000      0.07835600
           28.069400000      0.26325000
            9.376000000      0.59672900
            1.305700000      0.23039700
   })
  (type: [am = s]
   {exp coef:0} = {
            3.406200000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.324500000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.102200000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
           11.341300000      0.01798700
            2.436000000      0.11033900
            0.683600000      0.38311100
            0.213400000      0.64786000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.070100000      1.00000000
   })
 ]
%
% BASIS SET: (9s,5p) -> [4s,2p]
 carbon: "DZ (Dunning)": [
  (type: [am = s]
   {exp coef:0} = {
         4232.610000000      0.00202900
          634.882000000      0.01553500
          146.097000000      0.07541100
           42.497400000      0.25712100
           14.189200000      0.59655500
            1.966600000      0.24251700
   })
  (type: [am = s]
   {exp coef:0} = {
            5.147700000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.496200000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.153300000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
           18.155700000      0.01853400
            3.986400000      0.11544200
            1.142900000      0.38620600
            0.359400000      0.64008900
   })
  (type: [am = p]
   {exp coef:0} = {
            0.114600000      1.00000000
   })
 ]
%
% BASIS SET: (9s,5p) -> [4s,2p]
 nitrogen: "DZ (Dunning)": [
  (type: [am = s]
   {exp coef:0} = {
         5909.440000000      0.00200400
          887.451000000      0.01531000
          204.749000000      0.07429300
           59.837600000      0.25336400
           19.998100000      0.60057600
            2.686000000      0.24511100
   })
  (type: [am = s]
   {exp coef:0} = {
            7.192700000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.700000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.213300000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
           26.786000000      0.01825700
            5.956400000      0.11640700
            1.707400000      0.39011100
            0.531400000      0.63722100
   })
  (type: [am = p]
   {exp coef:0} = {
            0.165400000      1.00000000
   })
 ]
%
% BASIS SET: (9s,5p) -> [4s,2p]
 oxygen: "DZ (Dunning)": [
  (type: [am = s]
   {exp coef:0} = {
         7816.540000000      0.00203100
         1175.820000000      0.01543600
          273.188000000      0.07377100
           81.169600000      0.24760600
           27.183600000      0.61183200
            3.413600000      0.24120500
   })
  (type: [am = s]
   {exp coef:0} = {
            9.532200000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.939800000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.284600000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
           35.183200000      0.01958000
            7.904000000      0.12418900
            2.305100000      0.39472700
            0.717100000      0.62737500
   })
  (type: [am = p]
   {exp coef:0} = {
            0.213700000      1.00000000
   })
 ]
%
% BASIS SET: (9s,5p) -> [4s,2p]
 fluorine: "DZ (Dunning)": [
  (type: [am = s]
   {exp coef:0} = {
         9994.790000000      0.00201700
         1506.030000000      0.01529500
          350.269000000      0.07311000
          104.053000000      0.24642000
           34.843200000      0.61259300
            4.368800000      0.24248900
   })
  (type: [am = s]
   {exp coef:0} = {
           12.216400000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.207800000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.363400000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
           44.355500000      0.02086800
           10.082000000      0.13009200
            2.995900000      0.39621900
            0.938300000      0.62036800
   })
  (type: [am = p]
   {exp coef:0} = {
            0.273300000      1.00000000
   })
 ]
%
% BASIS SET: (9s,5p) -> [4s,2p]
 neon: "DZ (Dunning)": [
  (type: [am = s]
   {exp coef:0} = {
        12100.000000000      0.00120000
         1821.000000000      0.00909200
          432.800000000      0.04130500
          132.500000000      0.13786700
           43.770000000      0.36243300
           14.910000000      0.47224700
            5.127000000      0.13003500
   })
  (type: [am = s]
   {exp coef:0} = {
           14.910000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.491000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.446800000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
           56.450000000      0.02087500
           12.920000000      0.13003200
            3.865000000      0.39567900
            1.203000000      0.62145000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.344400000      1.00000000
   })
 ]
%
% BASIS SET: (11s,7p) -> [6s,4p]
 aluminum: "DZ (Dunning)": [
  (type: [am = s]
   {exp coef:0} = {
        23490.000000000      0.00250900
         3548.000000000      0.01898600
          823.500000000      0.09291400
          237.700000000      0.33593500
           78.600000000      0.64739100
   })
  (type: [am = s]
   {exp coef:0} = {
           78.600000000      0.11193700
           29.050000000      0.65597600
           11.620000000      0.28334900
   })
  (type: [am = s]
   {exp coef:0} = {
            3.465000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.233000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.201800000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.078050000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          141.500000000      0.01788200
           33.220000000      0.12037500
           10.390000000      0.41158000
            3.593000000      0.59535300
   })
  (type: [am = p]
   {exp coef:0} = {
            3.593000000      0.21175800
            1.242000000      0.83779500
   })
  (type: [am = p]
   {exp coef:0} = {
            0.304000000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.076290000      1.00000000
   })
 ]
%
% BASIS SET: (11s,7p) -> [6s,4p]
 silicon: "DZ (Dunning)": [
  (type: [am = s]
   {exp coef:0} = {
        26740.000000000      0.00258300
         4076.000000000      0.01923700
          953.300000000      0.09384300
          274.600000000      0.34123500
           90.680000000      0.64167500
   })
  (type: [am = s]
   {exp coef:0} = {
           90.680000000      0.12143900
           33.530000000      0.65314300
           13.460000000      0.27762400
   })
  (type: [am = s]
   {exp coef:0} = {
            4.051000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.484000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.270400000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.099320000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          163.700000000      0.01149800
           38.350000000      0.07772600
           12.020000000      0.26359500
            4.185000000      0.75826900
   })
  (type: [am = p]
   {exp coef:0} = {
            4.185000000     -1.17304500
            1.483000000      1.43833500
   })
  (type: [am = p]
   {exp coef:0} = {
            0.335000000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.096990000      1.00000000
   })
 ]
%
% BASIS SET: (11s,7p) -> [6s,4p]
 phosphorus: "DZ (Dunning)": [
  (type: [am = s]
   {exp coef:0} = {
        30630.000000000      0.00261900
         4684.000000000      0.01947900
         1094.000000000      0.09520700
          315.300000000      0.34574200
          104.100000000      0.63628800
   })
  (type: [am = s]
   {exp coef:0} = {
          104.100000000      0.13070600
           38.420000000      0.65027400
           15.450000000      0.27230800
   })
  (type: [am = s]
   {exp coef:0} = {
            4.656000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.759000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.340900000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.123800000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          187.700000000      0.01315800
           43.630000000      0.09049400
           13.600000000      0.30505400
            4.766000000      0.71357900
   })
  (type: [am = p]
   {exp coef:0} = {
            4.766000000     -0.79257300
            1.743000000      1.42998700
   })
  (type: [am = p]
   {exp coef:0} = {
            0.419200000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.124500000      1.00000000
   })
 ]
%
% BASIS SET: (11s,7p) -> [6s,4p]
 sulfur: "DZ (Dunning)": [
  (type: [am = s]
   {exp coef:0} = {
        35710.000000000      0.00256500
         5397.000000000      0.01940500
         1250.000000000      0.09559500
          359.900000000      0.34579300
          119.200000000      0.63579400
   })
  (type: [am = s]
   {exp coef:0} = {
          119.200000000      0.13009600
           43.980000000      0.65130100
           17.630000000      0.27195500
   })
  (type: [am = s]
   {exp coef:0} = {
            5.420000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            2.074000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.424600000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.151900000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          212.900000000      0.01409100
           49.600000000      0.09668500
           15.520000000      0.32387400
            5.476000000      0.69175600
   })
  (type: [am = p]
   {exp coef:0} = {
            5.476000000     -0.62673700
            2.044000000      1.37705100
   })
  (type: [am = p]
   {exp coef:0} = {
            0.521800000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.150600000      1.00000000
   })
 ]
%
% BASIS SET: (11s,7p) -> [6s,4p]
 chlorine: "DZ (Dunning)": [
  (type: [am = s]
   {exp coef:0} = {
        40850.000000000      0.00253200
         6179.000000000      0.01920700
         1425.000000000      0.09525700
          409.200000000      0.34558900
          135.500000000      0.63640100
   })
  (type: [am = s]
   {exp coef:0} = {
          135.500000000      0.12095600
           50.130000000      0.64851100
           20.210000000      0.27548700
   })
  (type: [am = s]
   {exp coef:0} = {
            6.283000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            2.460000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.527100000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.188400000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          240.800000000      0.01459500
           56.560000000      0.09904700
           17.850000000      0.33046200
            6.350000000      0.68287400
   })
  (type: [am = p]
   {exp coef:0} = {
            6.350000000     -0.56178500
            2.403000000      1.35190100
   })
  (type: [am = p]
   {exp coef:0} = {
            0.641000000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.183800000      1.00000000
   })
 ]
)
mpqc-2.3.1/lib/basis/dzp_LdunningR.kv0000644001335200001440000003516710043114674017034 0ustar  cljanssusers%BASIS "DZP (Dunning)" CARTESIAN
basis:(
%T.H. DUNNING, JR., J. CHEM. PHYS. 53, 2823 (1970).
% T.H. DUNNING, JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE THEORY,
% VOL. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977).
% H - F: T.H. DUNNING JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE
%              THEORY VOL. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977).
%  Si - Cl:    E. MAGNUSSON AND H.F. SCHAEFER III, JCP 83, 5721 (1985).
%
%
% BASIS SET: (4s) -> [2s]
 hydrogen: "DZP (Dunning)": [
  (type: [am = s]
   {exp coef:0} = {
           19.240600000      0.03282800
            2.899200000      0.23120800
            0.653400000      0.81723800
   })
  (type: [am = s]
   {exp coef:0} = {
            0.177600000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1p)
  (type: [am = p]
   {exp coef:0} = {
           1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (9s,4p) -> [4s,2p]
 lithium: "DZP (Dunning)": [
  (type: [am = s]
   {exp coef:0} = {
          921.300000000      0.00136700
          138.700000000      0.01042500
           31.940000000      0.04985900
            9.353000000      0.16070100
            3.158000000      0.34460400
            1.157000000      0.42519700
   })
  (type: [am = s]
   {exp coef:0} = {
            0.444600000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.076660000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.028640000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            1.488000000      0.03877000
            0.266700000      0.23625700
            0.072010000      0.83044800
   })
  (type: [am = p]
   {exp coef:0} = {
            0.023700000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.20000000      1.00000000
   })
 ]
%
% BASIS SET: (9s,5p) -> [4s,2p]
 boron: "DZP (Dunning)": [
  (type: [am = s]
   {exp coef:0} = {
         2788.410000000      0.00212200
          419.039000000      0.01617100
           96.468300000      0.07835600
           28.069400000      0.26325000
            9.376000000      0.59672900
            1.305700000      0.23039700
   })
  (type: [am = s]
   {exp coef:0} = {
            3.406200000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.324500000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.102200000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
           11.341300000      0.01798700
            2.436000000      0.11033900
            0.683600000      0.38311100
            0.213400000      0.64786000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.070100000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.70000000      1.00000000
   })
 ]
%
% BASIS SET: (9s,5p) -> [4s,2p]
 carbon: "DZP (Dunning)": [
  (type: [am = s]
   {exp coef:0} = {
         4232.610000000      0.00202900
          634.882000000      0.01553500
          146.097000000      0.07541100
           42.497400000      0.25712100
           14.189200000      0.59655500
            1.966600000      0.24251700
   })
  (type: [am = s]
   {exp coef:0} = {
            5.147700000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.496200000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.153300000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
           18.155700000      0.01853400
            3.986400000      0.11544200
            1.142900000      0.38620600
            0.359400000      0.64008900
   })
  (type: [am = p]
   {exp coef:0} = {
            0.114600000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.75000000      1.00000000
   })
 ]
%
% BASIS SET: (9s,5p) -> [4s,2p]
 nitrogen: "DZP (Dunning)": [
  (type: [am = s]
   {exp coef:0} = {
         5909.440000000      0.00200400
          887.451000000      0.01531000
          204.749000000      0.07429300
           59.837600000      0.25336400
           19.998100000      0.60057600
            2.686000000      0.24511100
   })
  (type: [am = s]
   {exp coef:0} = {
            7.192700000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.700000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.213300000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
           26.786000000      0.01825700
            5.956400000      0.11640700
            1.707400000      0.39011100
            0.531400000      0.63722100
   })
  (type: [am = p]
   {exp coef:0} = {
            0.165400000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
%
% BASIS SET: (9s,5p) -> [4s,2p]
 oxygen: "DZP (Dunning)": [
  (type: [am = s]
   {exp coef:0} = {
         7816.540000000      0.00203100
         1175.820000000      0.01543600
          273.188000000      0.07377100
           81.169600000      0.24760600
           27.183600000      0.61183200
            3.413600000      0.24120500
   })
  (type: [am = s]
   {exp coef:0} = {
            9.532200000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.939800000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.284600000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
           35.183200000      0.01958000
            7.904000000      0.12418900
            2.305100000      0.39472700
            0.717100000      0.62737500
   })
  (type: [am = p]
   {exp coef:0} = {
            0.213700000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.85000000      1.00000000
   })
 ]
%
% BASIS SET: (9s,5p) -> [4s,2p]
 fluorine: "DZP (Dunning)": [
  (type: [am = s]
   {exp coef:0} = {
         9994.790000000      0.00201700
         1506.030000000      0.01529500
          350.269000000      0.07311000
          104.053000000      0.24642000
           34.843200000      0.61259300
            4.368800000      0.24248900
   })
  (type: [am = s]
   {exp coef:0} = {
           12.216400000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.207800000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.363400000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
           44.355500000      0.02086800
           10.082000000      0.13009200
            2.995900000      0.39621900
            0.938300000      0.62036800
   })
  (type: [am = p]
   {exp coef:0} = {
            0.273300000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.90000000      1.00000000
   })
 ]
%
% BASIS SET: (9s,5p) -> [4s,2p]
 neon: "DZP (Dunning)": [
  (type: [am = s]
   {exp coef:0} = {
        12100.000000000      0.00120000
         1821.000000000      0.00909200
          432.800000000      0.04130500
          132.500000000      0.13786700
           43.770000000      0.36243300
           14.910000000      0.47224700
            5.127000000      0.13003500
   })
  (type: [am = s]
   {exp coef:0} = {
           14.910000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.491000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.446800000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
           56.450000000      0.02087500
           12.920000000      0.13003200
            3.865000000      0.39567900
            1.203000000      0.62145000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.344400000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.95000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,7p) -> [6s,4p]
 aluminum: "DZP (Dunning)": [
  (type: [am = s]
   {exp coef:0} = {
        23490.000000000      0.00250900
         3548.000000000      0.01898600
          823.500000000      0.09291400
          237.700000000      0.33593500
           78.600000000      0.64739100
   })
  (type: [am = s]
   {exp coef:0} = {
           78.600000000      0.11193700
           29.050000000      0.65597600
           11.620000000      0.28334900
   })
  (type: [am = s]
   {exp coef:0} = {
            3.465000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.233000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.201800000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.078050000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          141.500000000      0.01788200
           33.220000000      0.12037500
           10.390000000      0.41158000
            3.593000000      0.59535300
   })
  (type: [am = p]
   {exp coef:0} = {
            3.593000000      0.21175800
            1.242000000      0.83779500
   })
  (type: [am = p]
   {exp coef:0} = {
            0.304000000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.076290000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.32500000      1.00000000
   })
 ]
%
% BASIS SET: (11s,7p) -> [6s,4p]
 silicon: "DZP (Dunning)": [
  (type: [am = s]
   {exp coef:0} = {
        26740.000000000      0.00258300
         4076.000000000      0.01923700
          953.300000000      0.09384300
          274.600000000      0.34123500
           90.680000000      0.64167500
   })
  (type: [am = s]
   {exp coef:0} = {
           90.680000000      0.12143900
           33.530000000      0.65314300
           13.460000000      0.27762400
   })
  (type: [am = s]
   {exp coef:0} = {
            4.051000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.484000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.270400000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.099320000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          163.700000000      0.01149800
           38.350000000      0.07772600
           12.020000000      0.26359500
            4.185000000      0.75826900
   })
  (type: [am = p]
   {exp coef:0} = {
            4.185000000     -1.17304500
            1.483000000      1.43833500
   })
  (type: [am = p]
   {exp coef:0} = {
            0.335000000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.096990000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.55000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,7p) -> [6s,4p]
 phosphorus: "DZP (Dunning)": [
  (type: [am = s]
   {exp coef:0} = {
        30630.000000000      0.00261900
         4684.000000000      0.01947900
         1094.000000000      0.09520700
          315.300000000      0.34574200
          104.100000000      0.63628800
   })
  (type: [am = s]
   {exp coef:0} = {
          104.100000000      0.13070600
           38.420000000      0.65027400
           15.450000000      0.27230800
   })
  (type: [am = s]
   {exp coef:0} = {
            4.656000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.759000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.340900000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.123800000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          187.700000000      0.01315800
           43.630000000      0.09049400
           13.600000000      0.30505400
            4.766000000      0.71357900
   })
  (type: [am = p]
   {exp coef:0} = {
            4.766000000     -0.79257300
            1.743000000      1.42998700
   })
  (type: [am = p]
   {exp coef:0} = {
            0.419200000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.124500000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.60000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,7p) -> [6s,4p]
 sulfur: "DZP (Dunning)": [
  (type: [am = s]
   {exp coef:0} = {
        35710.000000000      0.00256500
         5397.000000000      0.01940500
         1250.000000000      0.09559500
          359.900000000      0.34579300
          119.200000000      0.63579400
   })
  (type: [am = s]
   {exp coef:0} = {
          119.200000000      0.13009600
           43.980000000      0.65130100
           17.630000000      0.27195500
   })
  (type: [am = s]
   {exp coef:0} = {
            5.420000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            2.074000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.424600000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.151900000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          212.900000000      0.01409100
           49.600000000      0.09668500
           15.520000000      0.32387400
            5.476000000      0.69175600
   })
  (type: [am = p]
   {exp coef:0} = {
            5.476000000     -0.62673700
            2.044000000      1.37705100
   })
  (type: [am = p]
   {exp coef:0} = {
            0.521800000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.150600000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.70000000      1.00000000
   })
 ]
%
% BASIS SET: (11s,7p) -> [6s,4p]
 chlorine: "DZP (Dunning)": [
  (type: [am = s]
   {exp coef:0} = {
        40850.000000000      0.00253200
         6179.000000000      0.01920700
         1425.000000000      0.09525700
          409.200000000      0.34558900
          135.500000000      0.63640100
   })
  (type: [am = s]
   {exp coef:0} = {
          135.500000000      0.12095600
           50.130000000      0.64851100
           20.210000000      0.27548700
   })
  (type: [am = s]
   {exp coef:0} = {
            6.283000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            2.460000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.527100000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.188400000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
          240.800000000      0.01459500
           56.560000000      0.09904700
           17.850000000      0.33046200
            6.350000000      0.68287400
   })
  (type: [am = p]
   {exp coef:0} = {
            6.350000000     -0.56178500
            2.403000000      1.35190100
   })
  (type: [am = p]
   {exp coef:0} = {
            0.641000000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.183800000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.75000000      1.00000000
   })
 ]
)
mpqc-2.3.1/lib/basis/dzp_P_diffuse_LdunningR.kv0000644001335200001440000001742310043114674021013 0ustar  cljanssusers%BASIS "DZP + Diffuse (Dunning)" CARTESIAN
basis:(
%T.H. DUNNING, JR., J. CHEM. PHYS. 53, 2823 (1970).
% T.H. DUNNING, JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE THEORY,
% VOL. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977).
% H - F: T.H. DUNNING JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE
%              THEORY VOL. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977).
%  Si - Cl:    E. MAGNUSSON AND H.F. SCHAEFER III, JCP 83, 5721 (1985).
%T.H. DUNNING JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE THEORY,
% VOL. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977).
%
%
% BASIS SET: (4s) -> [2s]
 hydrogen: "DZP + Diffuse (Dunning)": [
  (type: [am = s]
   {exp coef:0} = {
           19.240600000      0.03282800
            2.899200000      0.23120800
            0.653400000      0.81723800
   })
  (type: [am = s]
   {exp coef:0} = {
            0.177600000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1p)
  (type: [am = p]
   {exp coef:0} = {
           1.00000000      1.00000000
   })
% AUGMENTING FUNCTIONS: Diffuse (1s)
  (type: [am = s]
   {exp coef:0} = {
           0.04827300      1.00000000
   })
 ]
%
% BASIS SET: (9s,5p) -> [4s,2p]
 boron: "DZP + Diffuse (Dunning)": [
  (type: [am = s]
   {exp coef:0} = {
         2788.410000000      0.00212200
          419.039000000      0.01617100
           96.468300000      0.07835600
           28.069400000      0.26325000
            9.376000000      0.59672900
            1.305700000      0.23039700
   })
  (type: [am = s]
   {exp coef:0} = {
            3.406200000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.324500000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.102200000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
           11.341300000      0.01798700
            2.436000000      0.11033900
            0.683600000      0.38311100
            0.213400000      0.64786000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.070100000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.70000000      1.00000000
   })
% AUGMENTING FUNCTIONS: Diffuse (1p)
  (type: [am = p]
   {exp coef:0} = {
           0.01900000      1.00000000
   })
 ]
%
% BASIS SET: (9s,5p) -> [4s,2p]
 carbon: "DZP + Diffuse (Dunning)": [
  (type: [am = s]
   {exp coef:0} = {
         4232.610000000      0.00202900
          634.882000000      0.01553500
          146.097000000      0.07541100
           42.497400000      0.25712100
           14.189200000      0.59655500
            1.966600000      0.24251700
   })
  (type: [am = s]
   {exp coef:0} = {
            5.147700000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.496200000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.153300000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
           18.155700000      0.01853400
            3.986400000      0.11544200
            1.142900000      0.38620600
            0.359400000      0.64008900
   })
  (type: [am = p]
   {exp coef:0} = {
            0.114600000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.75000000      1.00000000
   })
% AUGMENTING FUNCTIONS: Diffuse (1p)
  (type: [am = p]
   {exp coef:0} = {
           0.03400000      1.00000000
   })
 ]
%
% BASIS SET: (9s,5p) -> [4s,2p]
 nitrogen: "DZP + Diffuse (Dunning)": [
  (type: [am = s]
   {exp coef:0} = {
         5909.440000000      0.00200400
          887.451000000      0.01531000
          204.749000000      0.07429300
           59.837600000      0.25336400
           19.998100000      0.60057600
            2.686000000      0.24511100
   })
  (type: [am = s]
   {exp coef:0} = {
            7.192700000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.700000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.213300000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
           26.786000000      0.01825700
            5.956400000      0.11640700
            1.707400000      0.39011100
            0.531400000      0.63722100
   })
  (type: [am = p]
   {exp coef:0} = {
            0.165400000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
% AUGMENTING FUNCTIONS: Diffuse (1p)
  (type: [am = p]
   {exp coef:0} = {
           0.04800000      1.00000000
   })
 ]
%
% BASIS SET: (9s,5p) -> [4s,2p]
 oxygen: "DZP + Diffuse (Dunning)": [
  (type: [am = s]
   {exp coef:0} = {
         7816.540000000      0.00203100
         1175.820000000      0.01543600
          273.188000000      0.07377100
           81.169600000      0.24760600
           27.183600000      0.61183200
            3.413600000      0.24120500
   })
  (type: [am = s]
   {exp coef:0} = {
            9.532200000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.939800000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.284600000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
           35.183200000      0.01958000
            7.904000000      0.12418900
            2.305100000      0.39472700
            0.717100000      0.62737500
   })
  (type: [am = p]
   {exp coef:0} = {
            0.213700000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.85000000      1.00000000
   })
% AUGMENTING FUNCTIONS: Diffuse (1p)
  (type: [am = p]
   {exp coef:0} = {
           0.05900000      1.00000000
   })
 ]
%
% BASIS SET: (9s,5p) -> [4s,2p]
 fluorine: "DZP + Diffuse (Dunning)": [
  (type: [am = s]
   {exp coef:0} = {
         9994.790000000      0.00201700
         1506.030000000      0.01529500
          350.269000000      0.07311000
          104.053000000      0.24642000
           34.843200000      0.61259300
            4.368800000      0.24248900
   })
  (type: [am = s]
   {exp coef:0} = {
           12.216400000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.207800000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.363400000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
           44.355500000      0.02086800
           10.082000000      0.13009200
            2.995900000      0.39621900
            0.938300000      0.62036800
   })
  (type: [am = p]
   {exp coef:0} = {
            0.273300000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.90000000      1.00000000
   })
% AUGMENTING FUNCTIONS: Diffuse (1p)
  (type: [am = p]
   {exp coef:0} = {
           0.07400000      1.00000000
   })
 ]
%
% BASIS SET: (9s,5p) -> [4s,2p]
 neon: "DZP + Diffuse (Dunning)": [
  (type: [am = s]
   {exp coef:0} = {
        12100.000000000      0.00120000
         1821.000000000      0.00909200
          432.800000000      0.04130500
          132.500000000      0.13786700
           43.770000000      0.36243300
           14.910000000      0.47224700
            5.127000000      0.13003500
   })
  (type: [am = s]
   {exp coef:0} = {
           14.910000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.491000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.446800000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
           56.450000000      0.02087500
           12.920000000      0.13003200
            3.865000000      0.39567900
            1.203000000      0.62145000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.344400000      1.00000000
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [am = d]
   {exp coef:0} = {
           0.95000000      1.00000000
   })
% AUGMENTING FUNCTIONS: Diffuse (1p)
  (type: [am = p]
   {exp coef:0} = {
           0.08900000      1.00000000
   })
 ]
)
mpqc-2.3.1/lib/basis/midi_LhuzinagaR.kv0000644001335200001440000003166110043114674017320 0ustar  cljanssusers%BASIS "MIDI (Huzinaga)" CARTESIAN
basis:(
%S. HUZINAGA, ED.,J. ANDZELM, M. KLOBUKOWSKI, E. RADZIO-ANDZELM, Y. SAKAI,
% H. TATEWAKI IN GAUSSIAN BASIS SETS FOR MOLECULAR CALCULATIONS:
% ELSEVIER, AMSTERDAM, 1984.
%
%
% BASIS SET: (3S) -> [2S]
 hydrogen: "MIDI (Huzinaga)": [
  (type: [am = s]
   {exp coef:0} = {
            4.501800000      0.07045200
            0.681444000      0.40782600
   })
  (type: [am = s]
   {exp coef:0} = {
            0.151398000      1.00000000
   })
 ]
%
% BASIS SET: (3S) -> [1S]
 helium: "MIDI (Huzinaga)": [
  (type: [am = s]
   {exp coef:0} = {
           13.626736000      0.08024100
            1.999349000      0.40914300
   })
  (type: [am = s]
   {exp coef:0} = {
            0.382993000      0.65727800
   })
 ]
%
% BASIS SET: (6S) -> [3S]
 lithium: "MIDI (Huzinaga)": [
  (type: [am = s]
   {exp coef:0} = {
           35.046150000      0.07376000
            5.201690000      0.39747100
            1.056240000      0.66509200
   })
  (type: [am = s]
   {exp coef:0} = {
            0.715170000     -0.09397000
            0.070530000      0.57010000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.027350000      1.00000000
   })
 ]
%
% BASIS SET: (6S) -> [3S]
 beryllium: "MIDI (Huzinaga)": [
  (type: [am = s]
   {exp coef:0} = {
           66.953540000      0.07020000
            9.939290000      0.39191000
            2.057130000      0.66997000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.912210000     -0.08282000
            0.161320000      0.55755300
   })
  (type: [am = s]
   {exp coef:0} = {
            0.055240000      1.00000000
   })
 ]
%
% BASIS SET: (6S,3P) -> [3S,2P]
 boron: "MIDI (Huzinaga)": [
  (type: [am = s]
   {exp coef:0} = {
          108.437040000      0.06865100
           16.120560000      0.38993300
            3.373430000      0.67139500
   })
  (type: [am = s]
   {exp coef:0} = {
            3.566500000     -0.08241900
            0.295470000      0.55906400
   })
  (type: [am = s]
   {exp coef:0} = {
            0.098050000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            2.572072000      0.10590000
            0.516940000      0.45718000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.123140000      1.00000000
   })
 ]
%
% BASIS SET: (6S,3P) -> [3S,2P]
 carbon: "MIDI (Huzinaga)": [
  (type: [am = s]
   {exp coef:0} = {
          153.172260000      0.07074000
           23.073030000      0.39538000
            4.923290000      0.66331100
   })
  (type: [am = s]
   {exp coef:0} = {
            5.725570000     -0.08138000
            0.455040000      0.57485300
   })
  (type: [am = s]
   {exp coef:0} = {
            0.147070000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            4.251310000      0.10993100
            0.863270000      0.46271300
   })
  (type: [am = p]
   {exp coef:0} = {
            0.201350000      1.00000000
   })
 ]
%
% BASIS SET: (6S,3P) -> [3S,2P]
 nitrogen: "MIDI (Huzinaga)": [
  (type: [am = s]
   {exp coef:0} = {
          218.364490000      0.06787000
           32.598890000      0.39020200
            6.917390000      0.67008300
   })
  (type: [am = s]
   {exp coef:0} = {
            8.326380000     -0.08089000
            0.659190000      0.56720200
   })
  (type: [am = s]
   {exp coef:0} = {
            0.210090000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            6.120350000      0.11591900
            1.259380000      0.46995800
   })
  (type: [am = p]
   {exp coef:0} = {
            0.291450000      1.00000000
   })
 ]
%
% BASIS SET: (6S,3P) -> [3S,2P]
 oxygen: "MIDI (Huzinaga)": [
  (type: [am = s]
   {exp coef:0} = {
          281.866580000      0.06906000
           42.416000000      0.39315900
            9.095620000      0.66566900
   })
  (type: [am = s]
   {exp coef:0} = {
           11.466030000     -0.08082000
            0.887860000      0.58209000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.278800000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            8.047240000      0.12427100
            1.668420000      0.47659400
   })
  (type: [am = p]
   {exp coef:0} = {
            0.372510000      1.00000000
   })
 ]
%
% BASIS SET: (6S,3P) -> [3S,2P]
 fluorine: "MIDI (Huzinaga)": [
  (type: [am = s]
   {exp coef:0} = {
          368.371120000      0.06704000
           55.061060000      0.38924900
           11.747670000      0.67078800
   })
  (type: [am = s]
   {exp coef:0} = {
           15.151840000     -0.08055000
            1.151370000      0.58772900
   })
  (type: [am = s]
   {exp coef:0} = {
            0.358110000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
           10.577070000      0.12627000
            2.194980000      0.47794800
   })
  (type: [am = p]
   {exp coef:0} = {
            0.479370000      1.00000000
   })
 ]
%
% BASIS SET: (6S,3P) -> [3S,2P]
 neon: "MIDI (Huzinaga)": [
  (type: [am = s]
   {exp coef:0} = {
          456.952850000      0.06691000
           68.365430000      0.38934900
           14.619760000      0.67051800
   })
  (type: [am = s]
   {exp coef:0} = {
           19.327190000     -0.08025000
            1.441820000      0.59529800
   })
  (type: [am = s]
   {exp coef:0} = {
            0.444080000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
           13.352520000      0.12884000
            2.779470000      0.48044100
   })
  (type: [am = p]
   {exp coef:0} = {
            0.600970000      1.00000000
   })
 ]
%
% BASIS SET: (9S,3P) -> [4S,1P]
 sodium: "MIDI (Huzinaga)": [
  (type: [am = s]
   {exp coef:0} = {
          542.760530000      0.06841000
           81.959470000      0.39209200
           17.723770000      0.66608400
   })
  (type: [am = s]
   {exp coef:0} = {
           23.280420000     -0.08380100
            1.868340000      0.58279400
            0.623250000      0.49247400
   })
  (type: [am = s]
   {exp coef:0} = {
            0.506730000     -0.11576200
            0.053510000      0.69586300
   })
  (type: [am = s]
   {exp coef:0} = {
            0.020800000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
           17.836360000      0.12571000
            3.795690000      0.48046100
            0.877510000      0.60228100
   })
 ]
%
% BASIS SET: (9S,6P) -> [4S,3P]
 aluminum: "MIDI (Huzinaga)": [
  (type: [am = s]
   {exp coef:0} = {
          777.443340000      0.06688700
          117.231530000      0.38776800
           25.376297000      0.67070300
   })
  (type: [am = s]
   {exp coef:0} = {
           33.356253000     -0.08895600
            2.801315000      0.60106100
            1.022733000      0.46878600
   })
  (type: [am = s]
   {exp coef:0} = {
            1.329188000     -0.15138900
            0.161663000      0.65938600
   })
  (type: [am = s]
   {exp coef:0} = {
            0.058989000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
           30.569580000      0.11235300
            6.644701000      0.46746700
            1.654395000      0.60978200
   })
  (type: [am = p]
   {exp coef:0} = {
            0.044652000      0.39647000
            0.299651000      0.22643300
   })
  (type: [am = p]
   {exp coef:0} = {
            0.115848000      1.00000000
   })
 ]
%
% BASIS SET: (9S,6P) -> [4S,3P]
 silicon: "MIDI (Huzinaga)": [
  (type: [am = s]
   {exp coef:0} = {
          909.234870000      0.06640500
          137.124560000      0.38622200
           29.714810000      0.67224000
   })
  (type: [am = s]
   {exp coef:0} = {
           39.129423000     -0.09099900
            3.335981000      0.61161500
            1.251259000      0.45686000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.803101000     -0.16873300
            0.226389000      0.67545300
   })
  (type: [am = s]
   {exp coef:0} = {
            0.082396000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
           37.881761000      0.10875300
            8.304598000      0.46351500
            2.120792000      0.61133400
   })
  (type: [am = p]
   {exp coef:0} = {
            0.447802000      0.23891300
            0.062362000      0.34545300
   })
  (type: [am = p]
   {exp coef:0} = {
            0.170838000      1.00000000
   })
 ]
%
% BASIS SET: (9S,6P) -> [4S,3P]
 phosphorus: "MIDI (Huzinaga)": [
  (type: [am = s]
   {exp coef:0} = {
         1053.265800000      0.06586500
          158.790440000      0.38457800
           34.424407000      0.67396300
   })
  (type: [am = s]
   {exp coef:0} = {
           45.450380000     -0.09265500
            3.899926000      0.62651300
            1.488507000      0.44103900
   })
  (type: [am = s]
   {exp coef:0} = {
            2.300841000     -0.18054900
            0.298959000      0.68095200
   })
  (type: [am = s]
   {exp coef:0} = {
            0.108854000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
           46.100019000      0.10538800
           10.165057000      0.45971200
            2.644794000      0.61371400
   })
  (type: [am = p]
   {exp coef:0} = {
            0.632686000      0.23588500
            0.240219000      0.55416000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.086447000      1.00000000
   })
 ]
%
% BASIS SET: (9S,6P) -> [4S,3P]
 sulfur: "MIDI (Huzinaga)": [
  (type: [am = s]
   {exp coef:0} = {
         1201.458400000      0.06576500
          181.392120000      0.38394800
           39.404795000      0.67437200
   })
  (type: [am = s]
   {exp coef:0} = {
           52.139030000     -0.09423200
            4.528799000      0.63546800
            1.754938000      0.43150600
   })
  (type: [am = s]
   {exp coef:0} = {
            2.840437000      0.19004200
            0.381433000     -0.68552700
   })
  (type: [am = s]
   {exp coef:0} = {
            0.138786000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
           54.644071000      0.10367300
           12.122902000      0.45819000
            3.206504000      0.61340000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.863274000      0.22943600
            0.108679000      0.35370000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.318130000      1.00000000
   })
 ]
%
% BASIS SET: (9S,6P) -> [4S,3P]
 chlorine: "MIDI (Huzinaga)": [
  (type: [am = s]
   {exp coef:0} = {
         1362.022000000      0.06554400
          205.811100000      0.38298700
           44.772167000      0.67521000
   })
  (type: [am = s]
   {exp coef:0} = {
           59.225732000     -0.09562000
            5.213902000      0.64142600
            2.047346000      0.42515300
   })
  (type: [am = s]
   {exp coef:0} = {
            3.419712000      0.19640100
            0.470017000     -0.69236000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.169958000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
           64.099958000      0.10178900
           14.287139000      0.45610700
            3.828135000      0.61428200
   })
  (type: [am = p]
   {exp coef:0} = {
            1.095126000      0.23590300
            0.132176000      0.34660000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.396004000      1.00000000
   })
 ]
%
% BASIS SET: (9S,6P) -> [4S,3P]
 argon: "MIDI (Huzinaga)": [
  (type: [am = s]
   {exp coef:0} = {
         1536.932500000      0.06515900
          232.177650000      0.38180700
           50.521685000      0.67644600
   })
  (type: [am = s]
   {exp coef:0} = {
           66.933949000     -0.09674000
            5.918552000      0.65274900
            2.339342000      0.41357300
   })
  (type: [am = s]
   {exp coef:0} = {
            4.045307000      0.20073600
            0.565701000     -0.69626800
   })
  (type: [am = s]
   {exp coef:0} = {
            0.204065000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
           74.352915000      0.10007900
           16.631346000      0.45422600
            4.503927000      0.61525000
   })
  (type: [am = p]
   {exp coef:0} = {
            1.357091000      0.23727600
            0.488113000      0.55836000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.162126000      1.00000000
   })
 ]
%
% BASIS SET: (12S,6P) -> [5S,2P]
 potassium: "MIDI (Huzinaga)": [
  (type: [am = s]
   {exp coef:0} = {
         1721.175500000      0.06487500
          260.016330000      0.38085900
           56.624554000      0.67736800
   })
  (type: [am = s]
   {exp coef:0} = {
           75.055600000     -0.09787300
            6.691163000      0.65956000
            2.667166000      0.40652900
   })
  (type: [am = s]
   {exp coef:0} = {
            4.668937000     -0.21293000
            0.700013000      0.68924900
            0.275334000      0.43392500
   })
  (type: [am = s]
   {exp coef:0} = {
            0.252312000     -0.15298000
            0.037631000      0.68172800
   })
  (type: [am = s]
   {exp coef:0} = {
            0.016218000      0.41448300
   })
  (type: [am = p]
   {exp coef:0} = {
           85.789846000      0.09803500
           19.254794000      0.45104100
            5.268624000      0.61770800
   })
  (type: [am = p]
   {exp coef:0} = {
            1.683145000      0.23863600
            0.625809000      0.57105700
            0.223898000      0.31653600
   })
 ]
)
mpqc-2.3.1/lib/basis/mini_LhuzinagaR.kv0000644001335200001440000003257410043114674017336 0ustar  cljanssusers%BASIS "MINI (Huzinaga)" CARTESIAN
basis:(
%S. HUZINAGA, ED.,J. ANDZELM, M. KLOBUKOWSKI, E. RADZIO-ANDZELM, Y. SAKAI,
% H. TATEWAKI IN GAUSSIAN BASIS SETS FOR MOLECULAR CALCULATIONS:
% ELSEVIER, AMSTERDAM, 1984.
%
%
% BASIS SET: (3S) -> [1S]
 hydrogen: "MINI (Huzinaga)": [
  (type: [am = s]
   {exp coef:0} = {
            4.501800000      0.07045200
            0.681444000      0.40782600
            0.151398000      0.64775200
   })
 ]
%
% BASIS SET: (3S) -> [1S]
 helium: "MINI (Huzinaga)": [
  (type: [am = s]
   {exp coef:0} = {
           13.626736000      0.08024100
            1.999349000      0.40914300
            0.382993000      0.65727800
   })
 ]
%
% BASIS SET: (6S) -> [2S]
 lithium: "MINI (Huzinaga)": [
  (type: [am = s]
   {exp coef:0} = {
           35.046150000      0.07376000
            5.201690000      0.39747100
            1.056240000      0.66509200
   })
  (type: [am = s]
   {exp coef:0} = {
            0.715170000     -0.09397000
            0.070530000      0.57010000
            0.027350000      0.49975000
   })
 ]
%
% BASIS SET: (6S) -> [2S]
 beryllium: "MINI (Huzinaga)": [
  (type: [am = s]
   {exp coef:0} = {
           66.953540000      0.07020000
            9.939290000      0.39191000
            2.057130000      0.66997000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.912210000     -0.08282000
            0.161320000      0.55755300
            0.055240000      0.51604300
   })
 ]
%
% BASIS SET: (6S,3P) -> [2S,1P]
 boron: "MINI (Huzinaga)": [
  (type: [am = s]
   {exp coef:0} = {
          108.437040000      0.06865100
           16.120560000      0.38993300
            3.373430000      0.67139500
   })
  (type: [am = s]
   {exp coef:0} = {
            3.566500000     -0.08241900
            0.295470000      0.55906400
            0.098050000      0.51679500
   })
  (type: [am = p]
   {exp coef:0} = {
            2.572072000      0.10590000
            0.516940000      0.45718000
            0.123140000      0.63186100
   })
 ]
%
% BASIS SET: (6S,3P) -> [2S,1P]
 carbon: "MINI (Huzinaga)": [
  (type: [am = s]
   {exp coef:0} = {
          153.172260000      0.07074000
           23.073030000      0.39538000
            4.923290000      0.66331100
   })
  (type: [am = s]
   {exp coef:0} = {
            5.725570000     -0.08138000
            0.455040000      0.57485300
            0.147070000      0.50241300
   })
  (type: [am = p]
   {exp coef:0} = {
            4.251310000      0.10993100
            0.863270000      0.46271300
            0.201350000      0.62751400
   })
 ]
%
% BASIS SET: (6S,3P) -> [2S,1P]
 nitrogen: "MINI (Huzinaga)": [
  (type: [am = s]
   {exp coef:0} = {
          218.364490000      0.06787000
           32.598890000      0.39020200
            6.917390000      0.67008300
   })
  (type: [am = s]
   {exp coef:0} = {
            8.326380000     -0.08089000
            0.659190000      0.56720200
            0.210090000      0.51109200
   })
  (type: [am = p]
   {exp coef:0} = {
            6.120350000      0.11591900
            1.259380000      0.46995800
            0.291450000      0.61844800
   })
 ]
%
% BASIS SET: (6S,3P) -> [2S,1P]
 oxygen: "MINI (Huzinaga)": [
  (type: [am = s]
   {exp coef:0} = {
          281.866580000      0.06906000
           42.416000000      0.39315900
            9.095620000      0.66566900
   })
  (type: [am = s]
   {exp coef:0} = {
           11.466030000     -0.08082000
            0.887860000      0.58209000
            0.278800000      0.49716000
   })
  (type: [am = p]
   {exp coef:0} = {
            8.047240000      0.12427100
            1.668420000      0.47659400
            0.372510000      0.61304400
   })
 ]
%
% BASIS SET: (6S,3P) -> [2S,1P]
 fluorine: "MINI (Huzinaga)": [
  (type: [am = s]
   {exp coef:0} = {
          368.371120000      0.06704000
           55.061060000      0.38924900
           11.747670000      0.67078800
   })
  (type: [am = s]
   {exp coef:0} = {
           15.151840000     -0.08055000
            1.151370000      0.58772900
            0.358110000      0.49197900
   })
  (type: [am = p]
   {exp coef:0} = {
           10.577070000      0.12627000
            2.194980000      0.47794800
            0.479370000      0.61400800
   })
 ]
%
% BASIS SET: (6S,3P) -> [2S,1P]
 neon: "MINI (Huzinaga)": [
  (type: [am = s]
   {exp coef:0} = {
          456.952850000      0.06691000
           68.365430000      0.38934900
           14.619760000      0.67051800
   })
  (type: [am = s]
   {exp coef:0} = {
           19.327190000     -0.08025000
            1.441820000      0.59529800
            0.444080000      0.48486800
   })
  (type: [am = p]
   {exp coef:0} = {
           13.352520000      0.12884000
            2.779470000      0.48044100
            0.600970000      0.61167200
   })
 ]
%
% BASIS SET: (9S,3P) -> [3S,1P]
 sodium: "MINI (Huzinaga)": [
  (type: [am = s]
   {exp coef:0} = {
          542.760530000      0.06841000
           81.959470000      0.39209200
           17.723770000      0.66608400
   })
  (type: [am = s]
   {exp coef:0} = {
           23.280420000     -0.08380100
            1.868340000      0.58279400
            0.623250000      0.49247400
   })
  (type: [am = p]
   {exp coef:0} = {
           17.836360000      0.12571000
            3.795690000      0.48046100
            0.877510000      0.60228100
   })
  (type: [am = s]
   {exp coef:0} = {
            0.506730000     -0.11576200
            0.053510000      0.69586300
            0.020800000      0.38104700
   })
 ]
%
% BASIS SET: (9S,3P) -> [3S,1P]
 magnesium: "MINI (Huzinaga)": [
  (type: [am = s]
   {exp coef:0} = {
          650.643367000      0.06803000
           98.370780000      0.39073800
           21.322490000      0.66726700
   })
  (type: [am = s]
   {exp coef:0} = {
           27.977380000     -0.08672000
            2.326520000      0.58569700
            0.818080000      0.48649700
   })
  (type: [am = p]
   {exp coef:0} = {
           23.216620000      0.12146000
            5.002220000      0.47929100
            1.204650000      0.59894200
   })
  (type: [am = s]
   {exp coef:0} = {
            0.911340000     -0.12765100
            0.099400000      0.65077300
            0.036230000      0.43627200
   })
 ]
%
% BASIS SET: (9S,6P) -> [3S,2P]
 aluminum: "MINI (Huzinaga)": [
  (type: [am = s]
   {exp coef:0} = {
          777.443340000      0.06688700
          117.231530000      0.38776800
           25.376297000      0.67070300
   })
  (type: [am = s]
   {exp coef:0} = {
           33.356253000     -0.08895600
            2.801315000      0.60106100
            1.022733000      0.46878600
   })
  (type: [am = p]
   {exp coef:0} = {
           30.569580000      0.11235300
            6.644701000      0.46746700
            1.654395000      0.60978200
   })
  (type: [am = s]
   {exp coef:0} = {
            1.329188000     -0.15138900
            0.161663000      0.65938600
            0.058989000      0.43869300
   })
  (type: [am = p]
   {exp coef:0} = {
            0.044652000      0.39647000
            0.299651000      0.22643300
            0.115848000      0.50058600
   })
 ]
%
% BASIS SET: (9S,6P) -> [3S,2P]
 silicon: "MINI (Huzinaga)": [
  (type: [am = s]
   {exp coef:0} = {
          909.234870000      0.06640500
          137.124560000      0.38622200
           29.714810000      0.67224000
   })
  (type: [am = s]
   {exp coef:0} = {
           39.129423000     -0.09099900
            3.335981000      0.61161500
            1.251259000      0.45686000
   })
  (type: [am = p]
   {exp coef:0} = {
           37.881761000      0.10875300
            8.304598000      0.46351500
            2.120792000      0.61133400
   })
  (type: [am = s]
   {exp coef:0} = {
            1.803101000     -0.16873300
            0.226389000      0.67545300
            0.082395000      0.42941900
   })
  (type: [am = p]
   {exp coef:0} = {
            0.447802000      0.23891300
            0.062362000      0.34545300
            0.170838000      0.54229500
   })
 ]
%
% BASIS SET: (9S,6P) -> [3S,2P]
 phosphorus: "MINI (Huzinaga)": [
  (type: [am = s]
   {exp coef:0} = {
         1053.265800000      0.06586500
          158.790440000      0.38457800
           34.424407000      0.67396300
   })
  (type: [am = s]
   {exp coef:0} = {
           45.450377000     -0.09265500
            3.899926000      0.62651300
            1.488507000      0.44103900
   })
  (type: [am = p]
   {exp coef:0} = {
           46.100019000      0.10538800
           10.165057000      0.45971200
            2.644794000      0.61371400
   })
  (type: [am = s]
   {exp coef:0} = {
            2.300841000     -0.18054900
            0.298959000      0.68095200
            0.108854000      0.42914200
   })
  (type: [am = p]
   {exp coef:0} = {
            0.632686000      0.23588500
            0.240219000      0.55416000
            0.086447000      0.33653000
   })
 ]
%
% BASIS SET: (9S,6P) -> [3S,2P]
 sulfur: "MINI (Huzinaga)": [
  (type: [am = s]
   {exp coef:0} = {
         1201.458400000      0.06576500
          181.392120000      0.38394800
           39.404795000      0.67437200
   })
  (type: [am = s]
   {exp coef:0} = {
           52.139030000     -0.09423200
            4.528799000      0.63546800
            1.754938000      0.43150600
   })
  (type: [am = p]
   {exp coef:0} = {
           54.644071000      0.10367300
           12.122902000      0.45819000
            3.206504000      0.61340000
   })
  (type: [am = s]
   {exp coef:0} = {
            2.840437000      0.19004200
            0.381433000     -0.68552700
            0.138786000     -0.42927200
   })
  (type: [am = p]
   {exp coef:0} = {
            0.863274000      0.22943600
            0.108679000      0.35370000
            0.318130000      0.55296000
   })
 ]
%
% BASIS SET: (9S,6P) -> [3S,2P]
 chlorine: "MINI (Huzinaga)": [
  (type: [am = s]
   {exp coef:0} = {
         1362.022000000      0.06554400
          205.811100000      0.38291870
           44.772167000      0.67521000
   })
  (type: [am = s]
   {exp coef:0} = {
           59.225732000     -0.09562000
            5.213902000      0.64142600
            2.047346000      0.42515300
   })
  (type: [am = p]
   {exp coef:0} = {
           64.099958000      0.10178900
           14.287139000      0.45610700
            3.828135000      0.61428200
   })
  (type: [am = s]
   {exp coef:0} = {
            3.419712000      0.19640100
            0.470017000     -0.69236000
            0.169958000     -0.42619300
   })
  (type: [am = p]
   {exp coef:0} = {
            1.095126000      0.23590300
            0.132176000      0.34660000
            0.396004000      0.55806600
   })
 ]
%
% BASIS SET: (9S,6P) -> [3S,2P]
 argon: "MINI (Huzinaga)": [
  (type: [am = s]
   {exp coef:0} = {
         1536.932500000      0.06515900
          232.177650000      0.38180700
           50.521685000      0.67644600
   })
  (type: [am = s]
   {exp coef:0} = {
           66.933949000     -0.09674000
            5.918552000      0.65274900
            2.339342000      0.41357300
   })
  (type: [am = p]
   {exp coef:0} = {
           74.352915000      0.10007900
           16.631346000      0.45422600
            4.503927000      0.61525900
   })
  (type: [am = s]
   {exp coef:0} = {
            4.045307000      0.20073600
            0.565701000     -0.69626800
            0.204065000     -0.42484300
   })
  (type: [am = p]
   {exp coef:0} = {
            1.357091000      0.23727600
            0.488113000      0.55836000
            0.162126000      0.34616500
   })
 ]
%
% BASIS SET: (12S,6P) -> [4S,2P]
 potassium: "MINI (Huzinaga)": [
  (type: [am = s]
   {exp coef:0} = {
         1721.175500000      0.06487500
          260.016330000      0.38085900
           56.624554000      0.67736800
   })
  (type: [am = s]
   {exp coef:0} = {
           75.055600000     -0.09787300
            6.691163000      0.65956000
            2.667166000      0.40652900
   })
  (type: [am = p]
   {exp coef:0} = {
           85.789846000      0.09803500
           19.254794000      0.45104100
            5.268624000      0.61770800
   })
  (type: [am = s]
   {exp coef:0} = {
            4.668937000     -0.21293000
            0.700013000      0.68924900
            0.275334000      0.43392500
   })
  (type: [am = p]
   {exp coef:0} = {
            1.683145000      0.23863600
            0.625809000      0.57105700
            0.223898000      0.31653600
   })
  (type: [am = s]
   {exp coef:0} = {
            0.252312000     -0.15298000
            0.037631000      0.68172800
            0.016218000      0.41448300
   })
 ]
%
% BASIS SET: (12S,6P) -> [4S,2P]
 calcium: "MINI (Huzinaga)": [
  (type: [am = s]
   {exp coef:0} = {
         1915.434800000      0.06462400
          289.533240000      0.37983800
           63.106352000      0.67832900
   })
  (type: [am = s]
   {exp coef:0} = {
           83.633280000     -0.09888200
            7.511840000      0.66602700
            3.014585000      0.39991200
   })
  (type: [am = p]
   {exp coef:0} = {
           97.974592000      0.09631600
           22.067384000      0.44810800
            6.093876000      0.61992100
   })
  (type: [am = s]
   {exp coef:0} = {
            5.370754000     -0.22353100
            0.838380000      0.70288600
            0.346226000      0.42355200
   })
  (type: [am = p]
   {exp coef:0} = {
            2.017886000      0.24502900
            0.766651000      0.58438500
            0.284319000      0.28766600
   })
  (type: [am = s]
   {exp coef:0} = {
            0.429741000     -0.17931000
            0.062173000      0.67287900
            0.024948000      0.43566600
   })
 ]
)
mpqc-2.3.1/lib/basis/mini_LscaledR.kv0000644001335200001440000003263410043114674016760 0ustar  cljanssusers%BASIS "MINI (Scaled)" CARTESIAN
basis:(
%S. HUZINAGA, ED.,J. ANDZELM, M. KLOBUKOWSKI, E. RADZIO-ANDZELM, Y. SAKAI,
% H. TATEWAKI IN GAUSSIAN BASIS SETS FOR MOLECULAR CALCULATIONS:
% ELSEVIER, AMSTERDAM, 1984.
% VALENCE SCALE FACTORS FROM JOHN DEISZ OF NORTH DAKOTA STATE UNIVERSITY.
%
%
% BASIS SET: (3S) -> [1S]
 hydrogen: "MINI (Scaled)": [
  (type: [am = s]
   {exp coef:0} = {
            7.034063000      0.07045200
            1.064756000      0.40782600
            0.236559000      0.64775200
   })
 ]
%
% BASIS SET: (3S) -> [1S]
 helium: "MINI (Scaled)": [
  (type: [am = s]
   {exp coef:0} = {
           13.626736000      0.08024100
            1.999349000      0.40914300
            0.382993000      0.65727800
   })
 ]
%
% BASIS SET: (6S) -> [2S]
 lithium: "MINI (Scaled)": [
  (type: [am = s]
   {exp coef:0} = {
           35.046150000      0.07376000
            5.201690000      0.39747100
            1.056240000      0.66509200
   })
  (type: [am = s]
   {exp coef:0} = {
            0.851253000     -0.09397000
            0.083951000      0.57010000
            0.032554000      0.49975000
   })
 ]
%
% BASIS SET: (6S) -> [2S]
 beryllium: "MINI (Scaled)": [
  (type: [am = s]
   {exp coef:0} = {
           66.953540000      0.07020000
            9.939290000      0.39191000
            2.057130000      0.66997000
   })
  (type: [am = s]
   {exp coef:0} = {
            2.334856000     -0.08282000
            0.196976000      0.55755300
            0.067449000      0.51604300
   })
 ]
%
% BASIS SET: (6S,3P) -> [2S,1P]
 boron: "MINI (Scaled)": [
  (type: [am = s]
   {exp coef:0} = {
          108.437040000      0.06865100
           16.120560000      0.38993300
            3.373430000      0.67139500
   })
  (type: [am = s]
   {exp coef:0} = {
            4.457854000     -0.08241900
            0.369315000      0.55906400
            0.122555000      0.51679500
   })
  (type: [am = p]
   {exp coef:0} = {
            3.214892000      0.10590000
            0.646136000      0.45718000
            0.153916000      0.63186100
   })
 ]
%
% BASIS SET: (6S,3P) -> [2S,1P]
 carbon: "MINI (Scaled)": [
  (type: [am = s]
   {exp coef:0} = {
          153.172260000      0.07074000
           23.073030000      0.39538000
            4.923290000      0.66331100
   })
  (type: [am = s]
   {exp coef:0} = {
            6.616612000     -0.08138000
            0.525856000      0.57485300
            0.169958000      0.50241300
   })
  (type: [am = p]
   {exp coef:0} = {
            4.912920000      0.10993100
            0.997616000      0.46271300
            0.232685000      0.62751400
   })
 ]
%
% BASIS SET: (6S,3P) -> [2S,1P]
 nitrogen: "MINI (Scaled)": [
  (type: [am = s]
   {exp coef:0} = {
          218.364490000      0.06787000
           32.598890000      0.39020200
            6.917390000      0.67008300
   })
  (type: [am = s]
   {exp coef:0} = {
            8.919426000     -0.08089000
            0.706141000      0.56720200
            0.225054000      0.51109200
   })
  (type: [am = p]
   {exp coef:0} = {
            6.556272000      0.11591900
            1.349079000      0.46995800
            0.312209000      0.61844800
   })
 ]
%
% BASIS SET: (6S,3P) -> [2S,1P]
 oxygen: "MINI (Scaled)": [
  (type: [am = s]
   {exp coef:0} = {
          281.866580000      0.06906000
           42.416000000      0.39315900
            9.095620000      0.66566900
   })
  (type: [am = s]
   {exp coef:0} = {
           11.789326000     -0.08082000
            0.912894000      0.58209000
            0.286661000      0.49716000
   })
  (type: [am = p]
   {exp coef:0} = {
            8.274140000      0.12427100
            1.715463000      0.47659400
            0.383013000      0.61304400
   })
 ]
%
% BASIS SET: (6S,3P) -> [2S,1P]
 fluorine: "MINI (Scaled)": [
  (type: [am = s]
   {exp coef:0} = {
          368.371120000      0.06704000
           55.061060000      0.38924900
           11.747670000      0.67078800
   })
  (type: [am = s]
   {exp coef:0} = {
           15.364708000     -0.08055000
            1.167546000      0.58772900
            0.363141000      0.49197900
   })
  (type: [am = p]
   {exp coef:0} = {
           10.725667000      0.12627000
            2.225817000      0.47794800
            0.486105000      0.61400800
   })
 ]
%
% BASIS SET: (6S,3P) -> [2S,1P]
 neon: "MINI (Scaled)": [
  (type: [am = s]
   {exp coef:0} = {
          456.952850000      0.06691000
           68.365430000      0.38934900
           14.619760000      0.67051800
   })
  (type: [am = s]
   {exp coef:0} = {
           19.327190000     -0.08025000
            1.441820000      0.59529800
            0.444080000      0.48486800
   })
  (type: [am = p]
   {exp coef:0} = {
           13.352520000      0.12884000
            2.779470000      0.48044100
            0.600970000      0.61167200
   })
 ]
%
% BASIS SET: (9S,3P) -> [3S,1P]
 sodium: "MINI (Scaled)": [
  (type: [am = s]
   {exp coef:0} = {
          542.760530000      0.06841000
           81.959470000      0.39209200
           17.723770000      0.66608400
   })
  (type: [am = s]
   {exp coef:0} = {
           23.280420000     -0.08380100
            1.868340000      0.58279400
            0.623250000      0.49247400
   })
  (type: [am = p]
   {exp coef:0} = {
           17.836360000      0.12571000
            3.795690000      0.48046100
            0.877510000      0.60228100
   })
  (type: [am = s]
   {exp coef:0} = {
            0.617611000     -0.11576200
            0.065219000      0.69586300
            0.025351000      0.38104700
   })
 ]
%
% BASIS SET: (9S,3P) -> [3S,1P]
 magnesium: "MINI (Scaled)": [
  (type: [am = s]
   {exp coef:0} = {
          650.643367000      0.06803000
           98.370780000      0.39073800
           21.322490000      0.66726700
   })
  (type: [am = s]
   {exp coef:0} = {
           27.977380000     -0.08672000
            2.326520000      0.58569700
            0.818080000      0.48649700
   })
  (type: [am = p]
   {exp coef:0} = {
           23.216620000      0.12146000
            5.002220000      0.47929100
            1.204650000      0.59894200
   })
  (type: [am = s]
   {exp coef:0} = {
            1.084751000     -0.12765100
            0.118314000      0.65077300
            0.043124000      0.43627200
   })
 ]
%
% BASIS SET: (9S,6P) -> [3S,2P]
 aluminum: "MINI (Scaled)": [
  (type: [am = s]
   {exp coef:0} = {
          777.443340000      0.06688700
          117.231530000      0.38776800
           25.376297000      0.67070300
   })
  (type: [am = s]
   {exp coef:0} = {
           33.356253000     -0.08895600
            2.801315000      0.60106100
            1.022733000      0.46878600
   })
  (type: [am = p]
   {exp coef:0} = {
           30.569580000      0.11235300
            6.644701000      0.46746700
            1.654395000      0.60978200
   })
  (type: [am = s]
   {exp coef:0} = {
            1.685246000     -0.15138900
            0.204969000      0.65938600
            0.074790000      0.43869300
   })
  (type: [am = p]
   {exp coef:0} = {
            0.056613000      0.39647000
            0.379920000      0.22643300
            0.146881000      0.50058600
   })
 ]
%
% BASIS SET: (9S,6P) -> [3S,2P]
 silicon: "MINI (Scaled)": [
  (type: [am = s]
   {exp coef:0} = {
          909.234870000      0.06640500
          137.124560000      0.38622200
           29.714810000      0.67224000
   })
  (type: [am = s]
   {exp coef:0} = {
           39.129423000     -0.09099900
            3.335981000      0.61161500
            1.251259000      0.45686000
   })
  (type: [am = p]
   {exp coef:0} = {
           37.881761000      0.10875300
            8.304598000      0.46351500
            2.120792000      0.61133400
   })
  (type: [am = s]
   {exp coef:0} = {
            2.197649000     -0.16873300
            0.275927000      0.67545300
            0.100425000      0.42941900
   })
  (type: [am = p]
   {exp coef:0} = {
            0.545789000      0.23891300
            0.076007000      0.34545300
            0.208220000      0.54229500
   })
 ]
%
% BASIS SET: (9S,6P) -> [3S,2P]
 phosphorus: "MINI (Scaled)": [
  (type: [am = s]
   {exp coef:0} = {
         1053.265800000      0.06586500
          158.790440000      0.38457800
           34.424407000      0.67396300
   })
  (type: [am = s]
   {exp coef:0} = {
           45.450377000     -0.09265500
            3.899926000      0.62651300
            1.488507000      0.44103900
   })
  (type: [am = p]
   {exp coef:0} = {
           46.100019000      0.10538800
           10.165057000      0.45971200
            2.644794000      0.61371400
   })
  (type: [am = s]
   {exp coef:0} = {
            2.469483000     -0.18054900
            0.320872000      0.68095200
            0.116832000      0.42914200
   })
  (type: [am = p]
   {exp coef:0} = {
            0.679059000      0.23588500
            0.257826000      0.55416000
            0.092783000      0.33653000
   })
 ]
%
% BASIS SET: (9S,6P) -> [3S,2P]
 sulfur: "MINI (Scaled)": [
  (type: [am = s]
   {exp coef:0} = {
         1201.458400000      0.06576500
          181.392120000      0.38394800
           39.404795000      0.67437200
   })
  (type: [am = s]
   {exp coef:0} = {
           52.139030000     -0.09423200
            4.528799000      0.63546800
            1.754938000      0.43150600
   })
  (type: [am = p]
   {exp coef:0} = {
           54.644071000      0.10367300
           12.122902000      0.45819000
            3.206504000      0.61340000
   })
  (type: [am = s]
   {exp coef:0} = {
            2.920526000      0.19004200
            0.392187000     -0.68552700
            0.142699000     -0.42927200
   })
  (type: [am = p]
   {exp coef:0} = {
            0.887615000      0.22943600
            0.111743000      0.35370000
            0.327100000      0.55296000
   })
 ]
%
% BASIS SET: (9S,6P) -> [3S,2P]
 chlorine: "MINI (Scaled)": [
  (type: [am = s]
   {exp coef:0} = {
         1362.022000000      0.06554400
          205.811100000      0.38298700
           44.772167000      0.67521000
   })
  (type: [am = s]
   {exp coef:0} = {
           59.225732000     -0.09562000
            5.213902000      0.64142600
            2.047346000      0.42515300
   })
  (type: [am = p]
   {exp coef:0} = {
           64.099958000      0.10178900
           14.287139000      0.45610700
            3.828135000      0.61428200
   })
  (type: [am = s]
   {exp coef:0} = {
            3.447124000      0.19640100
            0.473785000     -0.69236000
            0.171321000     -0.42619300
   })
  (type: [am = p]
   {exp coef:0} = {
            1.103904000      0.23590300
            0.133236000      0.34660000
            0.399178000      0.55806600
   })
 ]
%
% BASIS SET: (9S,6P) -> [3S,2P]
 argon: "MINI (Scaled)": [
  (type: [am = s]
   {exp coef:0} = {
         1536.932500000      0.06515900
          232.177650000      0.38180700
           50.521685000      0.67644600
   })
  (type: [am = s]
   {exp coef:0} = {
           66.933949000     -0.09674000
            5.918552000      0.65274900
            2.339342000      0.41357300
   })
  (type: [am = p]
   {exp coef:0} = {
           74.352915000      0.10007900
           16.631346000      0.45422600
            4.503927000      0.61525900
   })
  (type: [am = s]
   {exp coef:0} = {
            4.045307000      0.20073600
            0.565701000     -0.69626800
            0.204065000     -0.42484300
   })
  (type: [am = p]
   {exp coef:0} = {
            1.357091000      0.23727600
            0.488113000      0.55836000
            0.162126000      0.34616500
   })
 ]
%
% BASIS SET: (12S,6P) -> [4S,2P]
 potassium: "MINI (Scaled)": [
  (type: [am = s]
   {exp coef:0} = {
         1721.175500000      0.06487500
          260.016330000      0.38085900
           56.624554000      0.67736800
   })
  (type: [am = s]
   {exp coef:0} = {
           75.055600000     -0.09787300
            6.691163000      0.65956000
            2.667166000      0.40652900
   })
  (type: [am = p]
   {exp coef:0} = {
           85.789846000      0.09803500
           19.254794000      0.45104100
            5.268624000      0.61770800
   })
  (type: [am = s]
   {exp coef:0} = {
            4.668937000     -0.21293000
            0.700013000      0.68924900
            0.275334000      0.43392500
   })
  (type: [am = p]
   {exp coef:0} = {
            1.683145000      0.23863600
            0.625809000      0.57105700
            0.223898000      0.31653600
   })
  (type: [am = s]
   {exp coef:0} = {
            0.322747000     -0.15298000
            0.048136000      0.68172800
            0.020746000      0.41448300
   })
 ]
%
% BASIS SET: (12S,6P) -> [4S,2P]
 calcium: "MINI (Scaled)": [
  (type: [am = s]
   {exp coef:0} = {
         1915.434800000      0.06462400
          289.533240000      0.37983800
           63.106352000      0.67832900
   })
  (type: [am = s]
   {exp coef:0} = {
           83.633280000     -0.09888200
            7.511840000      0.66602700
            3.014585000      0.39991200
   })
  (type: [am = p]
   {exp coef:0} = {
           97.974592000      0.09631600
           22.067384000      0.44810800
            6.093876000      0.61992100
   })
  (type: [am = s]
   {exp coef:0} = {
            5.370754000     -0.22353100
            0.838380000      0.70288600
            0.346226000      0.42355200
   })
  (type: [am = p]
   {exp coef:0} = {
            2.017886000      0.24502900
            0.766651000      0.58438500
            0.284319000      0.28766600
   })
  (type: [am = s]
   {exp coef:0} = {
            0.506834000     -0.17931000
            0.073327000      0.67287900
            0.029424000      0.43566600
   })
 ]
)
mpqc-2.3.1/lib/basis/nasa_ames_ano.kv0000644001335200001440000015246510043114674017044 0ustar  cljanssusers%BASIS "NASA Ames ANO" SPHERICAL
basis:(
%J. ALMLOF AND P.R. TAYLOR, J. CHEM. PHYS. 86, 4070 (1987).
% C.W. BAUSCHLICHER, JR., S.R. LANGHOFF, A. KORMORNICKI,  THEOR. CHIM ACTA 77,
% 263 (1990)
%
%
% BASIS SET: (8s,6p,4d,3f) -> [4s,3p,2d,1f]
 hydrogen: "NASA Ames ANO": [
  (type: [am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      402.00990000     -0.24200000000E-03 -0.35600000000E-03 -0.41900000000E-03  0.34100000000E-03
      60.241960000     -0.17760000000E-02 -0.12740000000E-02 -0.36150000000E-02 -0.19538000000E-01
      13.732170000     -0.98970000000E-02 -0.18493000000E-01 -0.17507000000E-01  0.51377000000E-01
      3.9045050000     -0.34765000000E-01 -0.17519000000E-01 -0.16368400000      -1.3200520000    
      1.2827090000     -0.12137600000     -0.45743100000      -1.1775920000       1.7404130000    
     0.46554400000     -0.22077700000     -0.32228000000       1.8452390000     -0.66840200000    
     0.18112000000     -0.19018400000      0.57883800000     -0.71178400000     -0.49903500000    
     0.72791000000E-01 -0.50657000000E-01  0.11814800000     -0.17124900000      0.54297000000    
   })
  (type: [am = p am = p am = p]
   {exp coef:0 coef:1 coef:2} = {
      9.8800000000      0.30850000000E-02 -0.17351000000E-01  0.37360000000E-02
      3.9500000000      0.29690000000E-02  0.21253000000E-01 -0.27421800000    
      1.5800000000      0.83876000000E-01 -0.55281600000     -0.77441900000    
     0.63000000000      0.32513300000     -0.15289900000       1.3699310000    
     0.25000000000      0.18960300000      0.52484600000     -0.73568300000    
     0.10000000000      0.17708000000E-01  0.14111000000E-01 -0.22704000000E-01
   })
  (type: [(am = d puream = 1) (am = d puream = 1)]
   {exp coef:0 coef:1} = {
      4.0000000000      0.12650000000E-02 -0.33799000000E-01
      1.6000000000     -0.15991500000     -0.65922900000    
     0.64000000000     -0.38220800000      0.21574500000    
     0.26000000000     -0.10048700000      0.32138400000    
   })
  (type: [(am = f puream = 1)]
   {exp coef:0} = {
      2.5000000000     -0.40897000000E-01
      1.0000000000     -0.26157900000    
     0.40000000000     -0.10400000000    
   })
 ]
%
% BASIS SET: (13s,8p,6d,4f,2g) -> [5s,4p,3d,2f,1g]
 boron: "NASA Ames ANO": [
  (type: [am = s am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3 coef:4} = {
      46535.630000      0.38000000000E-04  0.70000000000E-05 -0.10000000000E-04 -0.16000000000E-04 -0.28000000000E-04
      6970.7830000      0.29900000000E-03  0.58000000000E-04 -0.78000000000E-04 -0.85000000000E-04 -0.13300000000E-03
      1586.4320000      0.15680000000E-02  0.30400000000E-03 -0.42500000000E-03 -0.73300000000E-03 -0.13340000000E-02
      449.31040000      0.65620000000E-02  0.12650000000E-02 -0.16870000000E-02 -0.15000000000E-02 -0.21150000000E-02
      146.56170000      0.23191000000E-01  0.45710000000E-02 -0.64940000000E-02 -0.12664000000E-01 -0.24103000000E-01
      52.883870000      0.69777000000E-01  0.13873000000E-01 -0.18372000000E-01 -0.11885000000E-01 -0.17269000000E-01
      20.558250000      0.17161700000      0.36846000000E-01 -0.54677000000E-01 -0.13098100000     -0.28177300000    
      8.4346280000      0.31997400000      0.75570000000E-01 -0.98844000000E-01 -0.91100000000E-03  0.91928000000E-01
      3.6075170000      0.37577700000      0.13118000000     -0.22162700000     -0.74356600000      -1.6619490000    
      1.5673140000      0.18254400000      0.10406600000     -0.10873300000      0.88054600000       3.7482510000    
     0.45938700000      0.78890000000E-02 -0.29487500000       1.3673000000       1.5945060000      -4.3671240000    
     0.18377700000     -0.93260000000E-02 -0.59519400000     -0.16053600000      -3.3625760000       3.7211240000    
     0.72352000000E-01 -0.23760000000E-02 -0.25246800000      -1.0104560000       1.9998600000      -1.4579420000    
   })
  (type: [am = p am = p am = p am = p]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      69.070830000      0.78800000000E-03 -0.67800000000E-03 -0.21280000000E-02  0.42950000000E-02
      16.316310000      0.60540000000E-02 -0.46420000000E-02 -0.21376000000E-01  0.45542000000E-01
      5.1155360000      0.26815000000E-01 -0.19109000000E-01 -0.85740000000E-01  0.22715500000    
      1.8218350000      0.87676000000E-01 -0.23670000000E-01 -0.44249100000       1.2038240000    
     0.71345200000      0.22991500000     -0.44890100000     -0.79286000000      -1.7811720000    
     0.29212300000      0.39282500000     -0.55559400000       1.2734220000      0.55518100000    
     0.12114500000      0.35918700000      0.67567200000      0.68690000000E-01  0.83950400000    
     0.49631000000E-01  0.12670600000      0.48983200000     -0.64352000000     -0.86633200000    
   })
  (type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
   {exp coef:0 coef:1 coef:2} = {
      4.9400000000      0.49470000000E-02  0.12420000000E-02 -0.33289000000E-01
      1.9800000000      0.21163000000E-01  0.29549000000E-01  0.49718400000    
     0.79000000000      0.22843200000     -0.85244100000      0.70124500000    
     0.32000000000      0.55400200000     -0.56274000000E-01  -1.5635310000    
     0.13000000000      0.33584900000      0.79235400000      0.93848300000    
     0.50000000000E-01  0.31559000000E-01  0.52314000000E-01  0.13431600000    
   })
  (type: [(am = f puream = 1) (am = f puream = 1)]
   {exp coef:0 coef:1} = {
      2.3700000000     -0.63300000000E-03  0.23422000000E-01
     0.95000000000      0.26852200000     -0.97601100000    
     0.38000000000      0.65698800000      0.30281200000    
     0.15000000000      0.23617400000      0.58595300000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.1400000000      0.22612000000E-01
     0.46000000000      0.61839000000E-01
   })
 ]
%
% BASIS SET: (13s,8p,6d,4f,2g) -> [5s,4p,3d,2f,1g]
 carbon: "NASA Ames ANO": [
  (type: [am = s am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3 coef:4} = {
      50557.500000     -0.55000000000E-04  0.12000000000E-04  0.15000000000E-04 -0.21000000000E-04  0.27000000000E-04
      7524.7860000     -0.43400000000E-03  0.93000000000E-04  0.11300000000E-03 -0.15000000000E-03  0.24300000000E-03
      1694.3280000     -0.23160000000E-02  0.49900000000E-03  0.61900000000E-03 -0.92700000000E-03  0.10600000000E-02
      472.82280000     -0.98720000000E-02  0.21300000000E-02  0.25730000000E-02 -0.32930000000E-02  0.60840000000E-02
      151.71080000     -0.35217000000E-01  0.77300000000E-02  0.97100000000E-02 -0.15280000000E-01  0.15497000000E-01
      53.918750000     -0.10418400000      0.23564000000E-01  0.28622000000E-01 -0.36183000000E-01  0.84167000000E-01
      20.659310000     -0.24125500000      0.59522000000E-01  0.78407000000E-01 -0.14152900000      0.12958300000    
      8.3839760000     -0.38392900000      0.11433600000      0.14086800000     -0.15833700000      0.53521500000    
      3.5770150000     -0.30821900000      0.15228100000      0.25720400000     -0.61987800000      0.14046600000    
      1.5471180000     -0.68528000000E-01  0.15144000000E-01 -0.14594500000       1.6292380000      -3.3835810000    
     0.61301300000     -0.83000000000E-03 -0.37717100000      -1.2807690000      0.36862100000       5.4782250000    
     0.24606800000     -0.78200000000E-03 -0.54469600000      0.30509600000      -2.6581790000      -4.6005230000    
     0.99087000000E-01  0.40000000000E-04 -0.21188600000      0.93955700000       1.8389120000       1.8602740000    
   })
  (type: [am = p am = p am = p am = p]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      83.333160000      0.12590000000E-02 -0.14280000000E-02 -0.33970000000E-02 -0.82530000000E-02
      19.557610000      0.96840000000E-02 -0.12110000000E-01 -0.34897000000E-01 -0.46337000000E-01
      6.0803650000      0.42925000000E-01 -0.43938000000E-01 -0.14580100000     -0.45331800000    
      2.1793170000      0.13507500000     -0.17155500000     -0.71410500000     -0.84580600000    
     0.86515000000      0.28777400000     -0.60719500000     -0.14471900000       2.2349810000    
     0.36194400000      0.38193100000     -0.11243600000       1.3380700000      -1.7564070000    
     0.15474000000      0.29570000000      0.70597500000     -0.51561300000      0.10448100000    
     0.65429000000E-01  0.89427000000E-01  0.29463300000     -0.42474900000      0.58952100000    
   })
  (type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
   {exp coef:0 coef:1 coef:2} = {
      7.1200000000      0.60430000000E-02 -0.22570000000E-02  0.42283000000E-01
      2.8500000000      0.32352000000E-01 -0.81426000000E-01 -0.65112900000    
      1.1400000000      0.26805600000     -0.88160000000     -0.35679300000    
     0.46000000000      0.56291500000      0.18986600000       1.3926760000    
     0.18000000000      0.29475700000      0.67739500000      -1.0421080000    
     0.70000000000E-01  0.18572000000E-01  0.16009000000E-01 -0.47233000000E-01
   })
  (type: [(am = f puream = 1) (am = f puream = 1)]
   {exp coef:0 coef:1} = {
      3.4200000000     -0.86750000000E-02  0.57745000000E-01
      1.3700000000     -0.31771300000      0.97136300000    
     0.55000000000     -0.64819200000     -0.45592400000    
     0.22000000000     -0.18722500000     -0.49493700000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.6400000000      0.22077400000    
     0.66000000000      0.50204900000    
   })
 ]
%
% BASIS SET: (13s,8p,6d,4f,2g) -> [5s,4p,3d,2f,1g]
 nitrogen: "NASA Ames ANO": [
  (type: [am = s am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3 coef:4} = {
      74761.720000     -0.50000000000E-04 -0.11000000000E-04 -0.13000000000E-04 -0.19000000000E-04 -0.26000000000E-04
      11123.650000     -0.39400000000E-03 -0.87000000000E-04 -0.10000000000E-03 -0.13800000000E-03 -0.21700000000E-03
      2512.6060000     -0.20880000000E-02 -0.46300000000E-03 -0.54200000000E-03 -0.84900000000E-03 -0.10290000000E-02
      703.77730000     -0.89060000000E-02 -0.19780000000E-02 -0.22610000000E-02 -0.29900000000E-02 -0.52720000000E-02
      225.47880000     -0.32081000000E-01 -0.72440000000E-02 -0.85640000000E-02 -0.14082000000E-01 -0.15631000000E-01
      79.615810000     -0.97424000000E-01 -0.22646000000E-01 -0.26012000000E-01 -0.33710000000E-01 -0.71675000000E-01
      30.237280000     -0.23172900000     -0.58698000000E-01 -0.72207000000E-01 -0.13540300000     -0.14517300000    
      12.263620000     -0.37753900000     -0.11457500000     -0.13380200000     -0.15848300000     -0.48280000000    
      5.2650860000     -0.31862300000     -0.15447200000     -0.23941500000     -0.62053400000     -0.42928300000    
      2.3334710000     -0.82577000000E-01 -0.23766000000E-01  0.77478000000E-01   1.3741870000       3.6558940000    
     0.90185600000     -0.31020000000E-02  0.36533400000       1.1802320000      0.84572500000      -5.3943790000    
     0.35833600000     -0.53700000000E-03  0.53915000000     -0.50772000000E-01  -2.8973320000       4.3124510000    
     0.14109300000     -0.84000000000E-04  0.23613100000      -1.0739830000       1.8265160000      -1.6751360000    
   })
  (type: [am = p am = p am = p am = p]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      126.66660000     -0.11590000000E-02 -0.15400000000E-02  0.29310000000E-02 -0.63820000000E-02
      29.837390000     -0.90760000000E-02 -0.12756000000E-01  0.32059000000E-01 -0.44263000000E-01
      9.3940380000     -0.41062000000E-01 -0.54403000000E-01  0.13014900000     -0.36049700000    
      3.4051040000     -0.13086400000     -0.19607800000      0.65773000000     -0.96607400000    
      1.3500000000     -0.28115600000     -0.57219500000      0.22998800000       2.1275980000    
     0.55769600000     -0.37948700000     -0.12109800000      -1.3505170000      -1.3666180000    
     0.23244900000     -0.30847500000      0.68009600000      0.46706600000     -0.25924500000    
     0.94264000000E-01 -0.10012300000      0.30247400000      0.47162700000      0.72517000000    
   })
  (type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
   {exp coef:0 coef:1 coef:2} = {
      9.8800000000     -0.75870000000E-02 -0.70770000000E-02  0.40590000000E-01
      3.9500000000     -0.39504000000E-01 -0.13755200000     -0.69786300000    
      1.5800000000     -0.29541600000     -0.83975800000     -0.23169800000    
     0.63000000000     -0.55719100000      0.23227900000       1.3280670000    
     0.25000000000     -0.26728200000      0.64547300000      -1.0562720000    
     0.10000000000     -0.22635000000E-01  0.26255000000E-01 -0.45379000000E-01
   })
  (type: [(am = f puream = 1) (am = f puream = 1)]
   {exp coef:0 coef:1} = {
      4.7400000000     -0.15633000000E-01  0.98551000000E-01
      1.9000000000     -0.33143900000      0.94062500000    
     0.76000000000     -0.64192200000     -0.47768200000    
     0.30000000000     -0.17914900000     -0.47895200000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      2.2800000000     -0.10169000000    
     0.91000000000     -0.21828900000    
   })
 ]
%
% BASIS SET: (13s,8p,6d,4f,2g) -> [5s,4p,3d,2f,1g]
 oxygen: "NASA Ames ANO": [
  (type: [am = s am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3 coef:4} = {
      105374.90000     -0.46000000000E-04  0.10000000000E-04 -0.13000000000E-04 -0.18000000000E-04  0.23000000000E-04
      15679.240000     -0.36100000000E-03  0.82000000000E-04 -0.99000000000E-04 -0.12400000000E-03  0.20100000000E-03
      3534.5450000     -0.19200000000E-02  0.43800000000E-03 -0.53800000000E-03 -0.81900000000E-03  0.89200000000E-03
      987.36520000     -0.82060000000E-02  0.18750000000E-02 -0.22490000000E-02 -0.26510000000E-02  0.50000000000E-02
      315.97880000     -0.29725000000E-01  0.69090000000E-02 -0.85730000000E-02 -0.13902000000E-01  0.13048000000E-01
      111.65430000     -0.90452000000E-01  0.21587000000E-01 -0.26009000000E-01 -0.28890000000E-01  0.68218000000E-01
      42.699450000     -0.21740200000      0.56473000000E-01 -0.72913000000E-01 -0.13714200000      0.11491800000    
      17.395600000     -0.36872000000      0.11324500000     -0.13988400000     -0.12832300000      0.51268900000    
      7.4383090000     -0.33727700000      0.16070000000     -0.26057800000     -0.71729400000      0.42328500000    
      3.2228620000     -0.96808000000E-01  0.33672000000E-01  0.72981000000E-01   1.5531810000      -3.6436580000    
      1.2538770000     -0.26690000000E-02 -0.36024400000       1.2852860000      0.57374800000       5.3817360000    
     0.49515500000     -0.11980000000E-02 -0.54706600000     -0.22464800000      -2.6840910000      -4.3016680000    
     0.19166500000      0.31000000000E-04 -0.23853200000     -0.96682000000       1.7723270000       1.6892850000    
   })
  (type: [am = p am = p am = p am = p]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      200.00000000     -0.89700000000E-03 -0.11700000000E-02  0.18200000000E-02  0.25650000000E-02
      46.533370000     -0.74020000000E-02 -0.95360000000E-02  0.20119000000E-01  0.37524000000E-01
      14.621810000     -0.35085000000E-01 -0.46191000000E-01  0.82495000000E-01  0.14745200000    
      5.3130660000     -0.11579300000     -0.15475500000      0.42203100000      0.97699900000    
      2.1025250000     -0.25886700000     -0.48773900000      0.58729200000     -0.98914800000    
     0.85022300000     -0.37216800000     -0.27396000000      -1.0804780000     -0.58555700000    
     0.33759700000     -0.33629500000      0.56642400000     -0.22909600000       1.6715550000    
     0.12889200000     -0.14007700000      0.46061900000      0.82329300000      -1.1422140000    
   })
  (type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
   {exp coef:0 coef:1 coef:2} = {
      12.650000000      0.91190000000E-02 -0.69980000000E-02  0.18186000000E-01
      5.0600000000      0.49617000000E-01 -0.17998000000     -0.70394700000    
      2.0200000000      0.33049500000     -0.79608900000     -0.16631000000    
     0.81000000000      0.55185700000      0.27949700000       1.2517420000    
     0.32000000000      0.23094800000      0.62414300000     -0.99826700000    
     0.13000000000      0.19148000000E-01  0.44391000000E-01 -0.94737000000E-01
   })
  (type: [(am = f puream = 1) (am = f puream = 1)]
   {exp coef:0 coef:1} = {
      6.0700000000      0.24630000000E-01  0.13417000000    
      2.4300000000      0.33057600000      0.84333300000    
     0.97000000000      0.60260000000     -0.31593300000    
     0.39000000000      0.23056800000     -0.58066600000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      3.1100000000      0.20688500000    
      1.2400000000      0.51425300000    
   })
 ]
%
% BASIS SET: (13s,8p,6d,4f,2g) -> [5s,4p,3d,2f,1g]
 fluorine: "NASA Ames ANO": [
  (type: [am = s am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3 coef:4} = {
      103109.50000     -0.64000000000E-04  0.15000000000E-04  0.19000000000E-04  0.26000000000E-04 -0.29000000000E-04
      15281.010000     -0.50300000000E-03  0.11700000000E-03  0.14500000000E-03  0.18000000000E-03 -0.29200000000E-03
      3441.5390000     -0.26680000000E-02  0.62100000000E-03  0.78300000000E-03  0.11590000000E-02 -0.10440000000E-02
      967.09480000     -0.11200000000E-01  0.26160000000E-02  0.32360000000E-02  0.37830000000E-02 -0.75170000000E-02
      314.03530000     -0.39097000000E-01  0.93060000000E-02  0.11877000000E-01  0.18861000000E-01 -0.12561000000E-01
      113.44230000     -0.11226300000      0.27721000000E-01  0.34513000000E-01  0.37668000000E-01 -0.10250600000    
      44.644730000     -0.24719900000      0.67355000000E-01  0.90200000000E-01  0.17122600000     -0.58826000000E-01
      18.942870000     -0.36800400000      0.12246600000      0.15736700000      0.12490100000     -0.83565900000    
      8.5327430000     -0.29086300000      0.15129100000      0.27158400000      0.82897200000      0.38381600000    
      3.9194010000     -0.78165000000E-01  0.79700000000E-02 -0.17565000000      -2.0976590000       2.9238160000    
      1.5681570000     -0.35660000000E-02 -0.37155100000      -1.3303090000      0.18951600000      -5.1744710000    
     0.62329000000     -0.82800000000E-03 -0.54143100000      0.42956200000       2.1772700000       4.4094980000    
     0.24086100000     -0.99000000000E-04 -0.22418200000      0.84766700000      -1.6405690000      -1.8093660000    
   })
  (type: [am = p am = p am = p am = p]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      245.33030000      0.99100000000E-03 -0.13410000000E-02  0.19510000000E-02 -0.35290000000E-02
      56.919010000      0.83130000000E-02 -0.11638000000E-01  0.23985000000E-01 -0.36530000000E-01
      17.604570000      0.40851000000E-01 -0.56092000000E-01  0.94178000000E-01 -0.21464900000    
      6.2749950000      0.13569100000     -0.20863000000      0.54687700000      -1.0303070000    
      2.4470300000      0.28104800000     -0.53262900000      0.39519000000       1.5924550000    
     0.99506000000      0.36052900000     -0.13704600000      -1.2697250000     -0.32108700000    
     0.40397300000      0.31431000000      0.59899600000      0.17996600000      -1.0965660000    
     0.15481000000      0.13271700000      0.37547100000      0.64457700000       1.0024140000    
   })
  (type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
   {exp coef:0 coef:1 coef:2} = {
      16.010000000     -0.10626000000E-01 -0.91840000000E-02  0.95370000000E-02
      6.4000000000     -0.55418000000E-01 -0.21105600000     -0.74895300000    
      2.5600000000     -0.35409800000     -0.77665300000     -0.50937000000E-01
      1.0200000000     -0.54532900000      0.32750200000       1.1930080000    
     0.41000000000     -0.20701900000      0.59585300000      -1.0266900000    
     0.16000000000     -0.20040000000E-01  0.47261000000E-01 -0.73271000000E-01
   })
  (type: [(am = f puream = 1) (am = f puream = 1)]
   {exp coef:0 coef:1} = {
      7.6800000000      0.27929000000E-01  0.17026700000    
      3.0700000000      0.35229600000      0.82259700000    
      1.2300000000      0.60197900000     -0.36536000000    
     0.49000000000      0.20475600000     -0.55648300000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      3.6900000000      0.24225000000    
      1.4800000000      0.48480000000    
   })
 ]
%
% BASIS SET: (13s,8p,6d,4f,2g) -> [5s,4p,3d,2f,1g]
 neon: "NASA Ames ANO": [
  (type: [am = s am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3 coef:4} = {
      166165.10000     -0.47000000000E-04  0.11000000000E-04  0.14000000000E-04  0.20000000000E-04  0.20000000000E-04
      23107.520000     -0.40100000000E-03  0.94000000000E-04  0.11800000000E-03  0.14500000000E-03  0.23300000000E-03
      5060.1540000     -0.21930000000E-02  0.51800000000E-03  0.66400000000E-03  0.98600000000E-03  0.77300000000E-03
      1384.6120000     -0.95880000000E-02  0.22660000000E-02  0.28190000000E-02  0.32570000000E-02  0.63680000000E-02
      436.51260000     -0.35074000000E-01  0.84540000000E-02  0.10980000000E-01  0.17425000000E-01  0.10250000000E-01
      153.47150000     -0.10465200000      0.26049000000E-01  0.32457000000E-01  0.34769000000E-01  0.92651000000E-01
      59.389090000     -0.23771500000      0.65296000000E-01  0.89380000000E-01  0.16861800000      0.46375000000E-01
      24.861970000     -0.36960300000      0.12233800000      0.15565000000      0.12107900000      0.80935400000    
      11.015700000     -0.30617600000      0.15817700000      0.29400900000      0.89268700000     -0.35181300000    
      4.9651750000     -0.84181000000E-01  0.68050000000E-02 -0.20560400000      -2.2664330000      -2.7602720000    
      1.9365030000     -0.37260000000E-02 -0.38402600000      -1.3584610000      0.50349900000       4.9964210000    
     0.76572800000     -0.90600000000E-03 -0.53645300000      0.53844400000       1.9000480000      -4.4339140000    
     0.29553800000     -0.97000000000E-04 -0.21530100000      0.77958700000      -1.5575610000       1.8817270000    
   })
  (type: [am = p am = p am = p am = p]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      234.94500000      0.15830000000E-02  0.22120000000E-02  0.34260000000E-02  0.77930000000E-02
      55.077390000      0.12576000000E-01  0.18574000000E-01  0.36509000000E-01  0.40782000000E-01
      17.389550000      0.56998000000E-01  0.81483000000E-01  0.14499300000      0.43918600000    
      6.3895370000      0.16817600000      0.29386000000      0.73906600000      0.77326300000    
      2.5420820000      0.30721800000      0.54076900000     -0.12185400000      -2.1396120000    
      1.0337640000      0.35932000000     -0.95210000000E-01  -1.2039080000       1.6738260000    
     0.41878800000      0.27778200000     -0.60727600000      0.63711900000     -0.78819000000E-01
     0.16462700000      0.95940000000E-01 -0.24687100000      0.37050600000     -0.59694500000    
   })
  (type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
   {exp coef:0 coef:1 coef:2} = {
      19.760000000      0.11914000000E-01  0.11580000000E-01 -0.39030000000E-02
      7.9100000000      0.61798000000E-01  0.23459700000      0.78608500000    
      3.1600000000      0.37085200000      0.75975200000     -0.40908000000E-01
      1.2600000000      0.53747300000     -0.36305200000      -1.1330200000    
     0.51000000000      0.19184200000     -0.57492400000       1.0283870000    
     0.20000000000      0.20017000000E-01 -0.49291000000E-01  0.62378000000E-01
   })
  (type: [(am = f puream = 1) (am = f puream = 1)]
   {exp coef:0 coef:1} = {
      9.4900000000      0.26660000000E-01 -0.20820600000    
      3.7900000000      0.38775800000     -0.79761700000    
      1.5200000000      0.60859300000      0.43645300000    
     0.61000000000      0.14900200000      0.52192500000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      4.5500000000     -0.25148000000    
      1.8200000000     -0.47740100000    
   })
 ]
%
% BASIS SET: (20s,13p,6d,4f,2g) -> [6s,5p,3d,2f,1g]
 aluminum: "NASA Ames ANO": [
  (type: [am = s am = s am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5} = {
      446287.30000     -0.22000000000E-04  0.60000000000E-05  0.10000000000E-05  0.20000000000E-05 -0.30000000000E-05  0.40000000000E-05
      192715.40000     -0.80000000000E-05  0.20000000000E-05             0.      0.10000000000E-05             0.                 0.    
      83218.170000     -0.99000000000E-04  0.26000000000E-04  0.60000000000E-05  0.80000000000E-05 -0.15000000000E-04  0.22000000000E-04
      35935.190000     -0.20200000000E-03  0.53000000000E-04  0.12000000000E-04  0.16000000000E-04 -0.11000000000E-04  0.23000000000E-04
      15517.500000     -0.65500000000E-03  0.17100000000E-03  0.40000000000E-04  0.54000000000E-04 -0.10200000000E-03  0.14500000000E-03
      6700.7540000     -0.17980000000E-02  0.46800000000E-03  0.10800000000E-03  0.14300000000E-03 -0.12800000000E-03  0.23400000000E-03
      2893.5130000     -0.51340000000E-02  0.13420000000E-02  0.31300000000E-03  0.42400000000E-03 -0.75700000000E-03  0.10860000000E-02
      1249.4740000     -0.14384000000E-01  0.37890000000E-02  0.87700000000E-03  0.11640000000E-02 -0.11800000000E-02  0.20650000000E-02
      539.54680000     -0.39042000000E-01  0.10467000000E-01  0.24460000000E-02  0.33080000000E-02 -0.56330000000E-02  0.81480000000E-02
      232.98660000     -0.10022800000      0.27947000000E-01  0.65020000000E-02  0.86610000000E-02 -0.93640000000E-02  0.16495000000E-01
      100.60810000     -0.22214900000      0.67613000000E-01  0.15947000000E-01  0.21643000000E-01 -0.36785000000E-01  0.54418000000E-01
      43.444480000     -0.37088400000      0.13805300000      0.32830000000E-01  0.43934000000E-01 -0.45064000000E-01  0.82752000000E-01
      18.760160000     -0.31935900000      0.17863900000      0.44489000000E-01  0.62028000000E-01 -0.12955600000      0.19071900000    
      8.1009930000     -0.75862000000E-01 -0.28750000000E-02 -0.21180000000E-02 -0.79070000000E-02  0.12469500000     -0.22690800000    
      3.4981640000     -0.24550000000E-02 -0.41752100000     -0.11907500000     -0.17253100000      0.31752000000E-01 -0.31681000000    
      1.5105740000     -0.88600000000E-03 -0.55315400000     -0.24352700000     -0.39065800000       1.3512900000      -1.8304500000    
     0.65229500000     -0.39000000000E-04 -0.15529300000     -0.18415800000     -0.31681800000      -1.8128290000       6.1097180000    
     0.28167300000      0.18000000000E-04  0.28370000000E-02  0.29909100000       1.8109780000      -1.2513990000      -7.9328300000    
     0.12163200000     -0.11000000000E-04 -0.22720000000E-02  0.63751600000     -0.19642400000       3.6932350000       5.9405300000    
     0.52523000000E-01  0.50000000000E-05  0.47600000000E-03  0.28228000000      -1.0963580000      -2.2089260000      -2.2054020000    
   })
  (type: [am = p am = p am = p am = p am = p]
   {exp coef:0 coef:1 coef:2 coef:3 coef:4} = {
      1086.6970000     -0.26500000000E-03 -0.50000000000E-04 -0.63000000000E-04 -0.35000000000E-04 -0.23000000000E-04
      439.52740000     -0.78200000000E-03 -0.14900000000E-03 -0.17000000000E-03 -0.53200000000E-03 -0.12280000000E-02
      177.77200000     -0.41300000000E-02 -0.77700000000E-03 -0.98200000000E-03 -0.55800000000E-03 -0.40400000000E-03
      71.901960000     -0.17006000000E-01 -0.32370000000E-02 -0.38320000000E-02 -0.84590000000E-02 -0.18592000000E-01
      29.081590000     -0.63666000000E-01 -0.12184000000E-01 -0.14997000000E-01 -0.14267000000E-01 -0.22672000000E-01
      11.762390000     -0.18708000000     -0.36704000000E-01 -0.43493000000E-01 -0.88060000000E-01 -0.19610100000    
      4.7574350000     -0.36080600000     -0.71795000000E-01 -0.91430000000E-01 -0.83572000000E-01 -0.12868900000    
      1.9242000000     -0.40521800000     -0.87493000000E-01 -0.10740800000     -0.35654400000     -0.76144900000    
     0.77826500000     -0.17952300000     -0.30591000000E-01 -0.13706600000      0.34558100000       2.6403520000    
     0.31477800000     -0.90350000000E-02  0.22943400000      0.81786600000       1.4428600000      -2.7866990000    
     0.12731600000     -0.35340000000E-02  0.50167000000      0.38848300000      -2.2406190000       1.4688110000    
     0.51494000000E-01  0.13060000000E-02  0.36808400000     -0.94985700000      0.98372400000      0.26120000000E-02
     0.20827000000E-01 -0.48800000000E-03  0.52482000000E-01 -0.14691300000      0.23980900000     -0.51080500000    
   })
  (type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
   {exp coef:0 coef:1 coef:2} = {
      3.0700000000      0.12695000000E-01  0.28205000000E-01  0.81998000000E-01
      1.2300000000      0.78300000000E-02 -0.13344300000      0.12205400000    
     0.49000000000      0.17393900000      0.73980300000      -1.5552120000    
     0.20000000000      0.59214500000      0.32958200000       1.9529650000    
     0.80000000000E-01  0.35237200000     -0.93902700000     -0.93219000000    
     0.30000000000E-01  0.17019000000E-01 -0.53449000000E-01 -0.18925700000    
   })
  (type: [(am = f puream = 1) (am = f puream = 1)]
   {exp coef:0 coef:1} = {
      1.5800000000      0.21013000000E-01 -0.14964200000    
     0.63000000000     -0.14268600000      0.77827800000    
     0.25000000000     -0.68598800000      0.22763800000    
     0.10000000000     -0.31853400000     -0.86412700000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.0600000000     -0.84737000000E-01
     0.42000000000     -0.23214000000    
   })
 ]
%
% BASIS SET: (18s,13p,6d,4f,2g) -> [6s,5p,3d,2f,1g]
 phosphorus: "NASA Ames ANO": [
  (type: [am = s am = s am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5} = {
      1948462.0000      0.60000000000E-05  0.20000000000E-05             0.     -0.10000000000E-05 -0.10000000000E-05 -0.10000000000E-05
      291808.80000      0.46000000000E-04  0.12000000000E-04  0.30000000000E-05 -0.40000000000E-05 -0.50000000000E-05 -0.90000000000E-05
      66414.490000      0.23900000000E-03  0.65000000000E-04  0.18000000000E-04 -0.23000000000E-04 -0.33000000000E-04 -0.63000000000E-04
      18812.820000      0.10110000000E-02  0.27400000000E-03  0.76000000000E-04 -0.94000000000E-04 -0.10700000000E-03 -0.18900000000E-03
      6137.6770000      0.36670000000E-02  0.10010000000E-02  0.27700000000E-03 -0.35300000000E-03 -0.54200000000E-03 -0.10430000000E-02
      2215.7920000      0.11827000000E-01  0.32390000000E-02  0.89200000000E-03 -0.11090000000E-02 -0.11510000000E-02 -0.19740000000E-02
      864.22400000      0.34203000000E-01  0.95550000000E-02  0.26480000000E-02 -0.33970000000E-02 -0.55720000000E-02 -0.10920000000E-01
      358.39630000      0.87565000000E-01  0.25249000000E-01  0.69780000000E-02 -0.86340000000E-02 -0.78440000000E-02 -0.12978000000E-01
      156.15840000      0.18940500000      0.59367000000E-01  0.16644000000E-01 -0.21642000000E-01 -0.39408000000E-01 -0.80204000000E-01
      70.839400000      0.31550000000      0.11523800000      0.32456000000E-01 -0.39862000000E-01 -0.24415000000E-01 -0.34087000000E-01
      33.203260000      0.33246200000      0.16962000000      0.49999000000E-01 -0.68305000000E-01 -0.16283400000     -0.36511300000    
      15.773060000      0.15893600000      0.98439000000E-01  0.28933000000E-01 -0.29620000000E-01  0.10576600000      0.33884200000    
      6.6411840000      0.17679000000E-01 -0.24416300000     -0.80043000000E-01  0.11050900000     -0.16206600000     -0.11314600000    
      3.0675010000     -0.62500000000E-03 -0.56456300000     -0.25494100000      0.38169000000       1.4916960000       2.9594160000    
      1.4162150000      0.72600000000E-03 -0.33472000000     -0.27555000000      0.40864700000      -1.1900970000      -5.5133780000    
     0.47081100000     -0.22400000000E-03 -0.23480000000E-01  0.32550400000      -1.8725740000      -2.2231430000       6.1801650000    
     0.21157900000      0.10600000000E-03  0.42390000000E-02  0.64616800000      0.36405900000       4.2408410000      -5.0965400000    
     0.88777000000E-01 -0.33000000000E-04 -0.11790000000E-02  0.24719400000       1.0430610000      -2.3273390000       1.8302610000    
   })
  (type: [am = p am = p am = p am = p am = p]
   {exp coef:0 coef:1 coef:2 coef:3 coef:4} = {
      2956.2620000      0.11000000000E-03  0.26000000000E-04 -0.35000000000E-04 -0.54000000000E-04  0.57000000000E-04
      700.28480000      0.96900000000E-03  0.23300000000E-03 -0.28900000000E-03 -0.51500000000E-03  0.12260000000E-02
      227.31390000      0.53990000000E-02  0.13010000000E-02 -0.17140000000E-02 -0.26990000000E-02  0.29070000000E-02
      86.561840000      0.22171000000E-01  0.53800000000E-02 -0.66670000000E-02 -0.12086000000E-01  0.29584000000E-01
      36.333860000      0.70711000000E-01  0.17407000000E-01 -0.22979000000E-01 -0.36192000000E-01  0.39702000000E-01
      16.293470000      0.17153500000      0.43301000000E-01 -0.53361000000E-01 -0.10255400000      0.28307600000    
      7.5789660000      0.30022500000      0.77458000000E-01 -0.10791500000     -0.17158700000      0.51994000000E-01
      3.5788590000      0.36061700000      0.98345000000E-01 -0.10799800000     -0.21174100000      0.88756900000    
      1.6980420000      0.23564000000      0.60703000000E-01 -0.16715400000     -0.42557000000E-01  -2.5179650000    
     0.76335800000      0.48380000000E-01 -0.14189000000      0.52824800000       1.8194620000       1.6696120000    
     0.34211900000      0.72000000000E-04 -0.42221900000      0.79493300000      -1.6852000000      0.56800200000    
     0.14862000000      0.99300000000E-03 -0.44160500000     -0.71429300000     -0.22803100000      -1.7810500000    
     0.62345000000E-01 -0.18700000000E-03 -0.15329700000     -0.49072600000      0.84354400000       1.1614360000    
   })
  (type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
   {exp coef:0 coef:1 coef:2} = {
      4.6000000000     -0.19876000000E-01  0.63540000000E-02  0.18522000000    
      1.8400000000     -0.17841000000E-01  0.95553000000E-01 -0.37442000000    
     0.74000000000     -0.32657100000      -1.0098100000     -0.87925500000    
     0.29000000000     -0.60841800000      0.26989900000       1.8945390000    
     0.12000000000     -0.17889500000      0.73561500000      -1.4375760000    
     0.47000000000E-01 -0.10694000000E-01 -0.27012000000E-01  0.11468800000    
   })
  (type: [(am = f puream = 1) (am = f puream = 1)]
   {exp coef:0 coef:1} = {
      2.2100000000      0.22867000000E-01 -0.11528200000    
     0.88000000000     -0.31525600000       1.0917640000    
     0.35000000000     -0.69573600000     -0.49025900000    
     0.14000000000     -0.13644600000     -0.50432300000    
   })
  (type: [(am = g puream = 1)]
   {exp coef:0} = {
      1.0600000000     -0.84737000000E-01
     0.42000000000     -0.23214000000    
   })
 ]
%
% BASIS SET: (21s,16p,10d,6f) -> [7s,6p,4d,2f]
 titanium: "NASA Ames ANO": [
  (type: [am = s am = s am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5} = {
      5309148.1000      0.40000000000E-05 -0.10000000000E-05             0.                 0.     -0.11000000000E-04 -0.27000000000E-04
      794951.65000      0.34000000000E-04 -0.10000000000E-04  0.40000000000E-05 -0.10000000000E-05  0.87000000000E-04  0.14300000000E-03
      180907.56000      0.18000000000E-03 -0.53000000000E-04  0.18000000000E-04 -0.50000000000E-05 -0.55000000000E-04 -0.46700000000E-03
      51241.933000      0.75900000000E-03 -0.22400000000E-03  0.78000000000E-04 -0.20000000000E-04 -0.15000000000E-04  0.18390000000E-02
      16717.449000      0.27570000000E-02 -0.81800000000E-03  0.28400000000E-03 -0.72000000000E-04 -0.13800000000E-03 -0.15630000000E-02
      6035.2659000      0.89250000000E-02 -0.26590000000E-02  0.92300000000E-03 -0.23300000000E-03 -0.38900000000E-03  0.44000000000E-04
      2353.8571000      0.26062000000E-01 -0.78790000000E-02  0.27420000000E-02 -0.69400000000E-03 -0.12610000000E-02 -0.22500000000E-02
      976.14646000      0.68190000000E-01 -0.21222000000E-01  0.74000000000E-02 -0.18700000000E-02 -0.31060000000E-02 -0.46630000000E-02
      425.43563000      0.15434900000     -0.51422000000E-01  0.18119000000E-01 -0.45860000000E-02 -0.85010000000E-02 -0.13189000000E-01
      193.04677000      0.28028100000     -0.10670100000      0.38103000000E-01 -0.96410000000E-02 -0.15420000000E-01 -0.23380000000E-01
      90.439369000      0.34839800000     -0.17468200000      0.64879000000E-01 -0.16477000000E-01 -0.32454000000E-01 -0.51757000000E-01
      43.020713000      0.22170600000     -0.15604000000      0.60671000000E-01 -0.15436000000E-01 -0.18895000000E-01 -0.25104000000E-01
      19.190555000      0.40021000000E-01  0.12930300000     -0.55249000000E-01  0.14060000000E-01  0.35420000000E-02 -0.79240000000E-02
      9.4257164000     -0.21380000000E-02  0.53846200000     -0.31260300000      0.83681000000E-01  0.20033100000      0.36059400000    
      4.6052434000      0.17210000000E-02  0.43572600000     -0.40165600000      0.11248200000      0.11920400000      0.16409100000    
      2.0378343000     -0.80200000000E-03  0.68121000000E-01  0.17168700000     -0.58959000000E-01  0.57966000000E-01  0.23936000000E-01
     0.98003180000      0.35700000000E-03 -0.24430000000E-02  0.68949300000     -0.25197700000      -1.0238220000      -2.3564030000    
     0.44562540000     -0.14600000000E-03  0.19660000000E-02  0.39421500000     -0.28092400000      0.27351900000       2.6846180000    
     0.10641700000      0.55000000000E-04 -0.44000000000E-03  0.25701000000E-01  0.34555400000       2.0478550000     -0.33120000000E-01
     0.52570500000E-01 -0.48000000000E-04  0.39200000000E-03 -0.98290000000E-02  0.61913000000      -1.1914050000      -2.3662390000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.24356800000E-01   1.0000000000    
   })
  (type: [am = p am = p am = p am = p am = p]
   {exp coef:0 coef:1 coef:2 coef:3 coef:4} = {
      7999.8045000      0.88000000000E-04 -0.29000000000E-04  0.90000000000E-05 -0.27100000000E-03 -0.92700000000E-03
      1894.4515000      0.77700000000E-03 -0.26000000000E-03  0.80000000000E-04  0.24100000000E-03  0.41830000000E-02
      615.18748000      0.44040000000E-02 -0.14730000000E-02  0.46300000000E-03  0.94100000000E-03 -0.14198000000E-01
      234.92741000      0.18664000000E-01 -0.63160000000E-02  0.19570000000E-02  0.36340000000E-02  0.15430000000E-01
      99.213753000      0.62070000000E-01 -0.21338000000E-01  0.67220000000E-02  0.13130000000E-01  0.58240000000E-02
      44.916140000      0.15907700000     -0.56771000000E-01  0.17642000000E-01  0.34302000000E-01  0.46823000000E-01
      21.249717000      0.29696400000     -0.10979400000      0.34953000000E-01  0.66544000000E-01  0.48629000000E-01
      10.330458000      0.36881300000     -0.14716700000      0.45819000000E-01  0.97163000000E-01  0.16615100000    
      5.1049799000      0.23482900000     -0.55063000000E-01  0.18077000000E-01  0.27816000000E-01 -0.44102000000E-01
      2.4406904000      0.49347000000E-01  0.24495800000     -0.95217000000E-01 -0.18187800000     -0.19606300000    
      1.1512050000      0.98700000000E-03  0.47224500000     -0.17326800000     -0.59225400000      -1.0183170000    
     0.52955560000      0.80400000000E-03  0.36051200000     -0.18842200000      0.12635000000       1.7213560000    
     0.22119000000     -0.22000000000E-03  0.81128000000E-01  0.24079200000       1.2972330000     -0.28412400000    
     0.88000000000E-01  0.10200000000E-03 -0.15090000000E-02  0.71343500000     -0.55877200000      -1.3692490000    
     0.35000000000E-01 -0.52000000000E-04  0.21630000000E-02  0.20695000000     -0.52350500000       1.3006420000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.14000000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
   {exp coef:0 coef:1 coef:2} = {
      89.569201000      0.18510000000E-02 -0.16830000000E-02  0.25370000000E-02
      26.584356000      0.13854000000E-01 -0.12689000000E-01  0.18217000000E-01
      9.7710323000      0.54772000000E-01 -0.50375000000E-01  0.75384000000E-01
      3.9619329000      0.14875300000     -0.13902900000      0.20777100000    
      1.6892689000      0.26607800000     -0.23553300000      0.30216400000    
     0.71567060000      0.32610100000     -0.24368700000      0.90361000000E-01
     0.29381060000      0.31270200000      0.29629000000E-01 -0.59527000000    
     0.11083050000      0.22315900000      0.44675900000     -0.36238700000    
     0.44000000000E-01  0.88219000000E-01  0.43363800000      0.61029700000    
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
     0.18000000000E-01   1.0000000000    
   })
  (type: [(am = f puream = 1) (am = f puream = 1)]
   {exp coef:0 coef:1} = {
      5.4350000000      0.22889000000E-01 -0.68354000000E-01
      2.1740000000      0.91344000000E-01 -0.27251600000    
     0.87000000000      0.27210400000     -0.52888000000    
     0.34800000000      0.47156400000     -0.62389000000E-01
     0.13900000000      0.36914300000      0.54159900000    
     0.56000000000E-01  0.10581900000      0.26537500000    
   })
 ]
%
% BASIS SET: (20s,15p,10d,6f,4g) -> [7s,6p,4d,3f,2g]
 iron: "NASA Ames ANO": [
  (type: [am = s am = s am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5} = {
      4316265.3000      0.90000000000E-05  0.30000000000E-05  0.10000000000E-05             0.                 0.     -0.10000000000E-05
      646342.42000      0.67000000000E-04  0.20000000000E-04  0.80000000000E-05 -0.20000000000E-05 -0.40000000000E-05 -0.60000000000E-05
      147089.73000      0.35400000000E-03  0.10800000000E-03  0.40000000000E-04 -0.90000000000E-05 -0.19000000000E-04 -0.32000000000E-04
      41661.522000      0.14940000000E-02  0.45400000000E-03  0.16700000000E-03 -0.39000000000E-04 -0.82000000000E-04 -0.13800000000E-03
      13590.765000      0.54110000000E-02  0.16500000000E-02  0.60800000000E-03 -0.14200000000E-03 -0.28100000000E-03 -0.48300000000E-03
      4905.7500000      0.17353000000E-01  0.53420000000E-02  0.19740000000E-02 -0.46000000000E-03 -0.98100000000E-03 -0.16450000000E-02
      1912.7458000      0.49540000000E-01  0.15619000000E-01  0.57800000000E-02 -0.13460000000E-02 -0.26260000000E-02 -0.45450000000E-02
      792.60434000      0.12303500000      0.40889000000E-01  0.15252000000E-01 -0.35610000000E-02 -0.77430000000E-02 -0.12905000000E-01
      344.80648000      0.24929300000      0.92911000000E-01  0.35056000000E-01 -0.81790000000E-02 -0.15494000000E-01 -0.27211000000E-01
      155.89989000      0.35857200000      0.16894600000      0.65883000000E-01 -0.15484000000E-01 -0.35419000000E-01 -0.58435000000E-01
      72.230908000      0.27747900000      0.19100100000      0.78156000000E-01 -0.18372000000E-01 -0.29221000000E-01 -0.55987000000E-01
      32.725065000      0.67193000000E-01 -0.44002000000E-01 -0.18912000000E-01  0.42640000000E-02 -0.13399000000E-01 -0.97930000000E-02
      15.667622000     -0.11560000000E-02 -0.51548300000     -0.30321600000      0.75628000000E-01  0.21198800000      0.35241100000    
      7.5034828000      0.19320000000E-02 -0.50517300000     -0.45764200000      0.11887300000      0.16914300000      0.45508800000    
      3.3122233000     -0.89200000000E-03 -0.92299000000E-01  0.12842100000     -0.41986000000E-01  0.74202000000E-01 -0.44621800000    
      1.5584712000      0.38600000000E-03  0.24090000000E-02  0.71739300000     -0.24751200000      -1.1776270000      -2.1706560000    
     0.68391370000     -0.15100000000E-03 -0.22620000000E-02  0.40355300000     -0.24921000000      0.47271400000       2.9960310000    
     0.14675670000      0.56000000000E-04  0.46800000000E-03  0.23145000000E-01  0.34050100000       1.9969190000      -1.5690770000    
     0.70583400000E-01 -0.44000000000E-04 -0.41800000000E-03 -0.55060000000E-02  0.56415100000      -1.4279300000     -0.19781300000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.31448900000E-01   1.0000000000    
   })
  (type: [am = p am = p am = p am = p am = p]
   {exp coef:0 coef:1 coef:2 coef:3 coef:4} = {
      7721.4886000      0.17700000000E-03  0.64000000000E-04  0.21000000000E-04  0.44000000000E-04 -0.56000000000E-04
      1829.1258000      0.15510000000E-02  0.56000000000E-03  0.18500000000E-03  0.37800000000E-03 -0.51200000000E-03
      593.62795000      0.86400000000E-02  0.31430000000E-02  0.10300000000E-02  0.21520000000E-02 -0.27830000000E-02
      226.20536000      0.35486000000E-01  0.13061000000E-01  0.43160000000E-02  0.88440000000E-02 -0.12020000000E-01
      95.261454000      0.11081900000      0.42113000000E-01  0.13851000000E-01  0.29019000000E-01 -0.37310000000E-01
      42.859203000      0.25156900000      0.99493000000E-01  0.33173000000E-01  0.67781000000E-01 -0.93343000000E-01
      20.049713000      0.38167800000      0.16132600000      0.53729000000E-01  0.11576200000     -0.14637800000    
      9.6208852000      0.30988400000      0.11461900000      0.39398000000E-01  0.88235000000E-01 -0.20230100000    
      4.5413705000      0.87806000000E-01 -0.18126600000     -0.77469000000E-01 -0.19468000000      0.60337800000    
      2.1135001000      0.37230000000E-02 -0.47535800000     -0.20036900000     -0.64732800000      0.92749700000    
     0.94720080000      0.15140000000E-02 -0.40814600000     -0.19156800000      0.14405900000      -2.1152770000    
     0.39124280000     -0.28500000000E-03 -0.10415400000      0.20775300000       1.2223770000      0.96412200000    
     0.15648000000      0.21200000000E-03  0.10940000000E-02  0.68683300000     -0.44549100000      0.77169100000    
     0.62592000000E-01 -0.95000000000E-04 -0.27330000000E-02  0.25894700000     -0.55779100000      -1.0407230000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.25037000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      217.36883000     -0.91600000000E-03 -0.10010000000E-02 -0.14840000000E-02 -0.19790000000E-02
      64.999755000     -0.78140000000E-02 -0.85460000000E-02 -0.12905000000E-01 -0.17507000000E-01
      24.773137000     -0.35374000000E-01 -0.39091000000E-01 -0.59271000000E-01 -0.80747000000E-01
      10.436140000     -0.10769900000     -0.12162600000     -0.19560800000     -0.29347600000    
      4.6796533000     -0.22522100000     -0.25567500000     -0.38106100000     -0.50129100000    
      2.1256225000     -0.31689900000     -0.28371400000     -0.12378300000      0.70400800000    
     0.94524210000     -0.32036400000     -0.22763000000E-01  0.63689900000      0.55890800000    
     0.40268530000     -0.24689900000      0.41836900000      0.33680100000      -1.1456490000    
     0.15665100000     -0.11607400000      0.47251400000     -0.60031800000      0.30974900000    
     0.62660000000E-01 -0.14853000000E-01  0.11398500000     -0.26385200000      0.46195300000    
   })
  (type: [(am = f puream = 1) (am = f puream = 1) (am = f puream = 1)]
   {exp coef:0 coef:1 coef:2} = {
      16.997200000      0.13273000000E-01  0.27682000000E-01 -0.43420000000E-01
      6.7989000000      0.79455000000E-01  0.18919300000     -0.40868800000    
      2.7196000000      0.29060300000      0.52249700000     -0.45547200000    
      1.0878000000      0.46604500000      0.15059900000      0.82529900000    
     0.43510000000      0.35516300000     -0.52695400000      0.43968000000E-01
     0.17410000000      0.12591000000     -0.37350000000     -0.68458600000    
   })
  (type: [(am = g puream = 1) (am = g puream = 1)]
   {exp coef:0 coef:1} = {
      8.1590000000      0.83660000000E-02  0.38731000000E-01
      3.2630000000      0.58110000000E-01  0.12781800000    
      1.3050000000      0.10772000000      0.20599000000E-01
     0.52200000000      0.83876000000E-01 -0.15293100000    
   })
 ]
%
% BASIS SET: (20s,15p,10d,6f) -> [7s,6p,4d,2f]
 nickel: "NASA Ames ANO": [
  (type: [am = s am = s am = s am = s am = s am = s]
   {exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5} = {
      5048010.4000      0.90000000000E-05 -0.30000000000E-05  0.10000000000E-05             0.      0.24000000000E-04 -0.33000000000E-04
      755918.10000      0.67000000000E-04 -0.20000000000E-04  0.70000000000E-05 -0.20000000000E-05 -0.13000000000E-04  0.25700000000E-03
      172026.25000      0.35100000000E-03 -0.10800000000E-03  0.38000000000E-04 -0.90000000000E-05 -0.12000000000E-04 -0.17400000000E-03
      48724.572000      0.14800000000E-02 -0.45400000000E-03  0.16100000000E-03 -0.37000000000E-04 -0.74000000000E-04 -0.54000000000E-04
      15894.892000      0.53610000000E-02 -0.16510000000E-02  0.58700000000E-03 -0.13400000000E-03 -0.23700000000E-03 -0.51100000000E-03
      5737.4685000      0.17199000000E-01 -0.53460000000E-02  0.19040000000E-02 -0.43400000000E-03 -0.85300000000E-03 -0.14030000000E-02
      2237.0513000      0.49128000000E-01 -0.15642000000E-01  0.55800000000E-02 -0.12710000000E-02 -0.22550000000E-02 -0.43650000000E-02
      927.03020000      0.12216900000     -0.41001000000E-01  0.14753000000E-01 -0.33680000000E-02 -0.66460000000E-02 -0.11487000000E-01
      403.34615000      0.24811200000     -0.93397000000E-01  0.34036000000E-01 -0.77540000000E-02 -0.13576000000E-01 -0.25446000000E-01
      182.42816000      0.35826900000     -0.17041100000      0.64347000000E-01 -0.14750000000E-01 -0.30098000000E-01 -0.53304000000E-01
      84.589171000      0.27910300000     -0.19375300000      0.77112000000E-01 -0.17611000000E-01 -0.26883000000E-01 -0.51732000000E-01
      38.422931000      0.68284000000E-01  0.43614000000E-01 -0.18512000000E-01  0.39920000000E-02 -0.85890000000E-02 -0.11273000000E-01
      18.468791000     -0.11830000000E-02  0.51949200000     -0.30442000000      0.73074000000E-01  0.17589100000      0.31983800000    
      8.8681903000      0.19140000000E-02  0.50372700000     -0.45125600000      0.11116700000      0.15967800000      0.39508500000    
      3.9188697000     -0.87900000000E-03  0.91295000000E-01  0.14849400000     -0.44051000000E-01  0.25037000000E-01 -0.25472700000    
      1.8398525000      0.37700000000E-03 -0.22250000000E-02  0.71338600000     -0.23242100000     -0.90786000000      -2.1265650000    
     0.80466260000     -0.14500000000E-03  0.22260000000E-02  0.39793600000     -0.22763800000      0.26558700000       2.5157580000    
     0.16984630000      0.51000000000E-04 -0.42900000000E-03  0.23123000000E-01  0.31142100000       1.6122490000     -0.21259900000    
     0.79369900000E-01 -0.40000000000E-04  0.36300000000E-03 -0.93000000000E-02  0.54689700000     -0.61124300000      -1.7291540000    
   })
  (type: [am = s]
   {exp coef:0} = {
     0.34700200000E-01   1.0000000000    
   })
  (type: [am = p am = p am = p am = p am = p]
   {exp coef:0 coef:1 coef:2 coef:3 coef:4} = {
      9148.7958000      0.17400000000E-03 -0.62000000000E-04  0.30000000000E-04 -0.66300000000E-03  0.12770000000E-02
      2167.1706000      0.15270000000E-02 -0.54600000000E-03  0.20300000000E-03  0.79600000000E-03 -0.65500000000E-02
      703.38566000      0.85220000000E-02 -0.30730000000E-02  0.13380000000E-02  0.17760000000E-02  0.63860000000E-02
      268.13423000      0.35142000000E-01 -0.12827000000E-01  0.51270000000E-02  0.10821000000E-01  0.12148000000E-01
      113.00781000      0.11027100000     -0.41614000000E-01  0.17388000000E-01  0.29062000000E-01  0.39683000000E-01
      50.913395000      0.25173700000     -0.99134000000E-01  0.40915000000E-01  0.76994000000E-01  0.10718500000    
      23.877402000      0.38250200000     -0.16134000000      0.68018000000E-01  0.12273100000      0.14423000000    
      11.489237000      0.30888200000     -0.11079300000      0.47733000000E-01  0.10481000000      0.25900200000    
      5.4368839000      0.87167000000E-01  0.18946500000     -0.10384600000     -0.25975900000     -0.87239000000    
      2.5338366000      0.39480000000E-02  0.47535000000     -0.27162600000     -0.68969800000     -0.55781100000    
      1.1353088000      0.15980000000E-02  0.40149700000     -0.14975400000      0.36884200000       2.0283200000    
     0.46789110000     -0.22600000000E-03  0.10557200000      0.31790600000       1.0654880000      -1.2357980000    
     0.18720000000      0.21700000000E-03 -0.37800000000E-03  0.61633900000     -0.53448100000     -0.47656700000    
     0.74900000000E-01 -0.90000000000E-04  0.27960000000E-02  0.22764800000     -0.50112000000      0.89679400000    
   })
  (type: [am = p]
   {exp coef:0} = {
     0.29900000000E-01   1.0000000000    
   })
  (type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
   {exp coef:0 coef:1 coef:2 coef:3} = {
      258.86666000      0.94600000000E-03 -0.96000000000E-03 -0.13470000000E-02  0.20000000000E-02
      77.496041000      0.81190000000E-02 -0.82760000000E-02 -0.11970000000E-01  0.16789000000E-01
      29.589718000      0.37044000000E-01 -0.38053000000E-01 -0.55013000000E-01  0.77436000000E-01
      12.515275000      0.11243600000     -0.11804400000     -0.17808900000      0.28253100000    
      5.6244675000      0.22963600000     -0.24187800000     -0.35378200000      0.47987500000    
      2.5513029000      0.31349000000     -0.25746800000     -0.15469500000     -0.55220800000    
      1.1280597000      0.30928100000     -0.35377000000E-01  0.50643500000     -0.64412800000    
     0.47537300000      0.24452900000      0.33063400000      0.44804400000      0.83202800000    
     0.18212780000      0.13214900000      0.46444500000     -0.36294300000      0.22473900000    
     0.72900000000E-01  0.33888000000E-01  0.24491200000     -0.47517700000     -0.68185000000    
   })
  (type: [(am = f puream = 1) (am = f puream = 1)]
   {exp coef:0 coef:1} = {
      19.764200000      0.17112000000E-01  0.34643000000E-01
      7.9057000000      0.98203000000E-01  0.25150000000    
      3.1622000000      0.33737900000      0.55664100000    
      1.2649000000      0.47579700000     -0.32855000000E-01
     0.50600000000      0.30432400000     -0.54521000000    
     0.20240000000      0.95371000000E-01 -0.27656100000    
   })
 ]
)
mpqc-2.3.1/lib/basis/pc-0-aug.kv0000644001335200001440000001630110170364332015554 0ustar  cljanssusersbasis: (
 hydrogen: "pc-0-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.43448e+01 0.79299e-01
   0.66049e+00 0.42422e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.13669e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.27174e-01 0.10000e+01
  })
 ]
 carbon: "pc-0-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.44651e+03 0.19777e-01
   0.67462e+02 0.14304e+00
   0.15067e+02 0.20390e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.67462e+02 -0.80909e-02
   0.15067e+02 0.27790e+00
   0.39388e+01 0.58957e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.29991e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.43677e+01 0.11350e+00
   0.86982e+00 0.47074e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.18893e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.69748e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.39361e-01 0.10000e+01
  })
 ]
 nitrogen: "pc-0-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.61585e+03 0.19588e-01
   0.93044e+02 0.14694e+00
   0.20848e+02 0.15565e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.93044e+02 -0.12052e-01
   0.20848e+02 0.30201e+00
   0.54959e+01 0.54102e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.42624e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.62680e+01 0.12135e+00
   0.12690e+01 0.48013e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.27390e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.97986e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.56709e-01 0.10000e+01
  })
 ]
 oxygen: "pc-0-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.81212e+03 0.19448e-01
   0.12269e+03 0.14795e+00
   0.27561e+02 0.13420e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.12269e+03 -0.13358e-01
   0.27561e+02 0.31565e+00
   0.73173e+01 0.52789e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.57924e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.82178e+01 0.12882e+00
   0.16754e+01 0.48612e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.35067e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.13165e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.70416e-01 0.10000e+01
  })
 ]
 fluorine: "pc-0-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.10351e+04 0.19350e-01
   0.15638e+03 0.14900e+00
   0.35196e+02 0.11613e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.15638e+03 -0.14455e-01
   0.35196e+02 0.32585e+00
   0.93921e+01 0.51561e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.75342e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.10599e+02 0.13258e+00
   0.21733e+01 0.48902e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.44871e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.16931e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.89029e-01 0.10000e+01
  })
 ]
 silicon: "pc-0-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.77430e+04 0.48825e-02
   0.11647e+04 0.36741e-01
   0.26482e+03 0.16695e+00
   0.73968e+02 0.45657e+00
   0.22912e+02 0.49043e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.11647e+04 -0.29111e-03
   0.26482e+03 -0.14122e-02
   0.73968e+02 -0.26046e-01
   0.22912e+02 -0.50933e-01
   0.43741e+01 0.10810e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.26482e+03 0.44437e-03
   0.73968e+02 0.38067e-02
   0.22912e+02 0.17078e-01
   0.43741e+01 -0.10569e+00
   0.15391e+01 -0.20429e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.16775e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.96080e+02 0.28035e-01
   0.22150e+02 0.16819e+00
   0.65630e+01 0.45197e+00
   0.20250e+01 0.50132e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.22150e+02 -0.72797e-03
   0.65630e+01 -0.86644e-02
   0.20250e+01 -0.35344e-02
   0.47780e+00 0.31085e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.12824e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.42730e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.32666e-01 0.10000e+01
  })
 ]
 phosphorus: "pc-0-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.89908e+04 0.48206e-02
   0.13524e+04 0.36392e-01
   0.30750e+03 0.16563e+00
   0.85941e+02 0.46217e+00
   0.26671e+02 0.50582e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.13524e+04 -0.28900e-03
   0.30750e+03 -0.12638e-02
   0.85941e+02 -0.24790e-01
   0.26671e+02 -0.46165e-01
   0.51881e+01 0.70180e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.30750e+03 0.54512e-03
   0.85941e+02 0.46838e-02
   0.26671e+02 0.21160e-01
   0.51881e+01 -0.12534e+00
   0.18778e+01 -0.22427e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.22010e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.11164e+03 0.28663e-01
   0.25784e+02 0.17265e+00
   0.76725e+01 0.46181e+00
   0.23996e+01 0.49174e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.25784e+02 -0.68545e-03
   0.76725e+01 -0.11296e-01
   0.23996e+01 0.32962e-02
   0.54943e+00 0.41613e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.14748e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.56069e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.37569e-01 0.10000e+01
  })
 ]
 sulfur: "pc-0-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.10330e+05 0.47685e-02
   0.15537e+04 0.36209e-01
   0.35330e+03 0.16491e+00
   0.98805e+02 0.47548e+00
   0.30716e+02 0.53319e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.15537e+04 -0.28903e-03
   0.35330e+03 -0.11575e-02
   0.98805e+02 -0.23993e-01
   0.30716e+02 -0.42830e-01
   0.60633e+01 0.42063e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.35330e+03 0.62501e-03
   0.98805e+02 0.53881e-02
   0.30716e+02 0.24521e-01
   0.60633e+01 -0.14132e+00
   0.22475e+01 -0.23948e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.27853e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.12976e+03 0.28706e-01
   0.30025e+02 0.17420e+00
   0.89733e+01 0.46709e+00
   0.28440e+01 0.48571e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.30025e+02 -0.11785e-03
   0.89733e+01 -0.14483e-01
   0.28440e+01 0.15939e-01
   0.63361e+00 0.48257e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.16955e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.70749e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.43067e-01 0.10000e+01
  })
 ]
 chlorine: "pc-0-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.11759e+05 0.47248e-02
   0.17686e+04 0.36546e-01
   0.40219e+03 0.16597e+00
   0.11254e+03 0.52530e+00
   0.35039e+02 0.61955e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.17686e+04 -0.29053e-03
   0.40219e+03 -0.10664e-02
   0.11254e+03 -0.23406e-01
   0.35039e+02 -0.39915e-01
   0.69956e+01 0.17937e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.40219e+03 0.69197e-03
   0.11254e+03 0.59760e-02
   0.35039e+02 0.27394e-01
   0.69956e+01 -0.15516e+00
   0.26455e+01 -0.25028e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.34157e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.15066e+03 0.28299e-01
   0.34933e+02 0.17336e+00
   0.10492e+02 0.46812e+00
   0.33726e+01 0.48321e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.34933e+02 0.13598e-03
   0.10492e+02 -0.16611e-01
   0.33726e+01 0.22351e-01
   0.75989e+00 0.51192e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.20289e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.86577e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.51427e-01 0.10000e+01
  })
 ]
)
mpqc-2.3.1/lib/basis/pc-0.kv0000644001335200001440000001403110170364332015000 0ustar  cljanssusersbasis: (
 hydrogen: "pc-0": [
  (type: [am=s]
   {exp coef:0} = {
   0.43448e+01 0.79299e-01
   0.66049e+00 0.42422e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.13669e+00 0.10000e+01
  })
 ]
 carbon: "pc-0": [
  (type: [am=s]
   {exp coef:0} = {
   0.44651e+03 0.19777e-01
   0.67462e+02 0.14304e+00
   0.15067e+02 0.20390e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.67462e+02 -0.80909e-02
   0.15067e+02 0.27790e+00
   0.39388e+01 0.58957e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.29991e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.43677e+01 0.11350e+00
   0.86982e+00 0.47074e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.18893e+00 0.10000e+01
  })
 ]
 nitrogen: "pc-0": [
  (type: [am=s]
   {exp coef:0} = {
   0.61585e+03 0.19588e-01
   0.93044e+02 0.14694e+00
   0.20848e+02 0.15565e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.93044e+02 -0.12052e-01
   0.20848e+02 0.30201e+00
   0.54959e+01 0.54102e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.42624e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.62680e+01 0.12135e+00
   0.12690e+01 0.48013e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.27390e+00 0.10000e+01
  })
 ]
 oxygen: "pc-0": [
  (type: [am=s]
   {exp coef:0} = {
   0.81212e+03 0.19448e-01
   0.12269e+03 0.14795e+00
   0.27561e+02 0.13420e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.12269e+03 -0.13358e-01
   0.27561e+02 0.31565e+00
   0.73173e+01 0.52789e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.57924e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.82178e+01 0.12882e+00
   0.16754e+01 0.48612e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.35067e+00 0.10000e+01
  })
 ]
 fluorine: "pc-0": [
  (type: [am=s]
   {exp coef:0} = {
   0.10351e+04 0.19350e-01
   0.15638e+03 0.14900e+00
   0.35196e+02 0.11613e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.15638e+03 -0.14455e-01
   0.35196e+02 0.32585e+00
   0.93921e+01 0.51561e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.75342e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.10599e+02 0.13258e+00
   0.21733e+01 0.48902e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.44871e+00 0.10000e+01
  })
 ]
 silicon: "pc-0": [
  (type: [am=s]
   {exp coef:0} = {
   0.77430e+04 0.48825e-02
   0.11647e+04 0.36741e-01
   0.26482e+03 0.16695e+00
   0.73968e+02 0.45657e+00
   0.22912e+02 0.49043e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.11647e+04 -0.29111e-03
   0.26482e+03 -0.14122e-02
   0.73968e+02 -0.26046e-01
   0.22912e+02 -0.50933e-01
   0.43741e+01 0.10810e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.26482e+03 0.44437e-03
   0.73968e+02 0.38067e-02
   0.22912e+02 0.17078e-01
   0.43741e+01 -0.10569e+00
   0.15391e+01 -0.20429e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.16775e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.96080e+02 0.28035e-01
   0.22150e+02 0.16819e+00
   0.65630e+01 0.45197e+00
   0.20250e+01 0.50132e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.22150e+02 -0.72797e-03
   0.65630e+01 -0.86644e-02
   0.20250e+01 -0.35344e-02
   0.47780e+00 0.31085e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.12824e+00 0.10000e+01
  })
 ]
 phosphorus: "pc-0": [
  (type: [am=s]
   {exp coef:0} = {
   0.89908e+04 0.48206e-02
   0.13524e+04 0.36392e-01
   0.30750e+03 0.16563e+00
   0.85941e+02 0.46217e+00
   0.26671e+02 0.50582e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.13524e+04 -0.28900e-03
   0.30750e+03 -0.12638e-02
   0.85941e+02 -0.24790e-01
   0.26671e+02 -0.46165e-01
   0.51881e+01 0.70180e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.30750e+03 0.54512e-03
   0.85941e+02 0.46838e-02
   0.26671e+02 0.21160e-01
   0.51881e+01 -0.12534e+00
   0.18778e+01 -0.22427e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.22010e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.11164e+03 0.28663e-01
   0.25784e+02 0.17265e+00
   0.76725e+01 0.46181e+00
   0.23996e+01 0.49174e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.25784e+02 -0.68545e-03
   0.76725e+01 -0.11296e-01
   0.23996e+01 0.32962e-02
   0.54943e+00 0.41613e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.14748e+00 0.10000e+01
  })
 ]
 sulfur: "pc-0": [
  (type: [am=s]
   {exp coef:0} = {
   0.10330e+05 0.47685e-02
   0.15537e+04 0.36209e-01
   0.35330e+03 0.16491e+00
   0.98805e+02 0.47548e+00
   0.30716e+02 0.53319e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.15537e+04 -0.28903e-03
   0.35330e+03 -0.11575e-02
   0.98805e+02 -0.23993e-01
   0.30716e+02 -0.42830e-01
   0.60633e+01 0.42063e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.35330e+03 0.62501e-03
   0.98805e+02 0.53881e-02
   0.30716e+02 0.24521e-01
   0.60633e+01 -0.14132e+00
   0.22475e+01 -0.23948e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.27853e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.12976e+03 0.28706e-01
   0.30025e+02 0.17420e+00
   0.89733e+01 0.46709e+00
   0.28440e+01 0.48571e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.30025e+02 -0.11785e-03
   0.89733e+01 -0.14483e-01
   0.28440e+01 0.15939e-01
   0.63361e+00 0.48257e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.16955e+00 0.10000e+01
  })
 ]
 chlorine: "pc-0": [
  (type: [am=s]
   {exp coef:0} = {
   0.11759e+05 0.47248e-02
   0.17686e+04 0.36546e-01
   0.40219e+03 0.16597e+00
   0.11254e+03 0.52530e+00
   0.35039e+02 0.61955e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.17686e+04 -0.29053e-03
   0.40219e+03 -0.10664e-02
   0.11254e+03 -0.23406e-01
   0.35039e+02 -0.39915e-01
   0.69956e+01 0.17937e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.40219e+03 0.69197e-03
   0.11254e+03 0.59760e-02
   0.35039e+02 0.27394e-01
   0.69956e+01 -0.15516e+00
   0.26455e+01 -0.25028e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.34157e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.15066e+03 0.28299e-01
   0.34933e+02 0.17336e+00
   0.10492e+02 0.46812e+00
   0.33726e+01 0.48321e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.34933e+02 0.13598e-03
   0.10492e+02 -0.16611e-01
   0.33726e+01 0.22351e-01
   0.75989e+00 0.51192e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.20289e+00 0.10000e+01
  })
 ]
)
mpqc-2.3.1/lib/basis/pc-1-aug.kv0000644001335200001440000002470210170364332015561 0ustar  cljanssusersbasis: (
 hydrogen: "pc-1-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.12252e+02 0.22822e-01
   0.18687e+01 0.15564e+00
   0.41821e+00 0.48898e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.10610e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.10000e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.25628e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.76884e-01 0.10000e+01
  })
 ]
 carbon: "pc-1-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.12526e+04 0.55734e-02
   0.18857e+03 0.41492e-01
   0.42839e+02 0.18263e+00
   0.11818e+02 0.46118e+00
   0.35567e+01 0.44940e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.18857e+03 0.27745e-03
   0.42839e+02 0.25602e-02
   0.11818e+02 0.33485e-01
   0.35567e+01 0.87579e-01
   0.54258e+00 -0.53739e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.16058e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.91426e+01 0.44464e-01
   0.19298e+01 0.22886e+00
   0.52522e+00 0.51223e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.13608e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.80000e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.44856e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.33518e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.10055e+00 0.10000e+01
  })
 ]
 nitrogen: "pc-1-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.17422e+04 0.54603e-02
   0.26221e+03 0.40706e-01
   0.59585e+02 0.18038e+00
   0.16489e+02 0.46009e+00
   0.49945e+01 0.45173e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.26221e+03 0.30104e-03
   0.59585e+02 0.25511e-02
   0.16489e+02 0.34900e-01
   0.49945e+01 0.87429e-01
   0.78673e+00 -0.52660e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.22837e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.13132e+02 0.45515e-01
   0.28108e+01 0.23740e+00
   0.76351e+00 0.51392e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.19560e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.90000e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.62739e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.47707e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.14312e+00 0.10000e+01
  })
 ]
 oxygen: "pc-1-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.23067e+04 0.53938e-02
   0.34715e+03 0.40244e-01
   0.78890e+02 0.17921e+00
   0.21876e+02 0.45968e+00
   0.66646e+01 0.45241e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.34715e+03 0.31840e-03
   0.78890e+02 0.25952e-02
   0.21876e+02 0.36317e-01
   0.66646e+01 0.88039e-01
   0.10669e+01 -0.53589e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.30700e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.17022e+02 0.48906e-01
   0.36838e+01 0.24878e+00
   0.99234e+00 0.51295e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.24487e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.10000e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.83425e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.57616e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.17285e+00 0.10000e+01
  })
 ]
 fluorine: "pc-1-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.29546e+04 0.53336e-02
   0.44462e+03 0.39824e-01
   0.10105e+03 0.17802e+00
   0.28068e+02 0.45910e+00
   0.85837e+01 0.45358e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.44462e+03 0.33106e-03
   0.10105e+03 0.26085e-02
   0.28068e+02 0.37216e-01
   0.85837e+01 0.88336e-01
   0.13986e+01 -0.53303e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.39969e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.21883e+02 0.50238e-01
   0.47769e+01 0.25374e+00
   0.12823e+01 0.51223e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.31127e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.11000e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.10802e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.72054e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.21616e+00 0.10000e+01
  })
 ]
 silicon: "pc-1-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.41263e+05 0.60948e-03
   0.61896e+04 0.47040e-02
   0.14087e+04 0.24136e-01
   0.39877e+03 0.92762e-01
   0.12969e+03 0.26047e+00
   0.46425e+02 0.44181e+00
   0.17455e+02 0.30755e+00
   0.42222e+01 0.29197e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.61896e+04 -0.22459e-04
   0.14087e+04 -0.41760e-04
   0.39877e+03 -0.18570e-02
   0.12969e+03 -0.95113e-02
   0.46425e+02 -0.65800e-01
   0.17455e+02 -0.77546e-01
   0.42222e+01 0.50303e+00
   0.14933e+01 0.63824e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.39877e+03 0.74278e-04
   0.12969e+03 0.74023e-03
   0.46425e+02 0.40107e-02
   0.17455e+02 0.80137e-02
   0.42222e+01 -0.74091e-01
   0.14933e+01 -0.21382e+00
   0.27174e+00 0.61263e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.98502e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.31073e+03 0.41198e-02
   0.72823e+02 0.31981e-01
   0.22985e+02 0.13224e+00
   0.83213e+01 0.32779e+00
   0.31353e+01 0.45107e+00
   0.11693e+01 0.26345e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.72823e+02 0.12637e-03
   0.22985e+02 -0.10252e-02
   0.83213e+01 -0.21337e-02
   0.31353e+01 -0.18774e-01
   0.11693e+01 0.57528e-01
   0.29281e+00 0.53571e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.82704e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.45000e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.33293e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.22111e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.66332e-01 0.10000e+01
  })
 ]
 phosphorus: "pc-1-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.48073e+05 0.59919e-03
   0.72114e+04 0.46241e-02
   0.16417e+04 0.23724e-01
   0.46492e+03 0.91303e-01
   0.15128e+03 0.25750e+00
   0.54189e+02 0.44080e+00
   0.20397e+02 0.31175e+00
   0.50241e+01 0.31118e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.72114e+04 -0.21309e-04
   0.16417e+04 -0.44215e-04
   0.46492e+03 -0.18221e-02
   0.15128e+03 -0.96366e-02
   0.54189e+02 -0.66072e-01
   0.20397e+02 -0.81824e-01
   0.50241e+01 0.49850e+00
   0.18246e+01 0.64492e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.16417e+04 0.71340e-05
   0.46492e+03 0.84500e-04
   0.15128e+03 0.85919e-03
   0.54189e+02 0.46478e-02
   0.20397e+02 0.95811e-02
   0.50241e+01 -0.84066e-01
   0.18246e+01 -0.23124e+00
   0.35871e+00 0.62350e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.12887e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.36624e+03 0.40977e-02
   0.85931e+02 0.31956e-01
   0.27172e+02 0.13326e+00
   0.98685e+01 0.33228e+00
   0.37533e+01 0.45335e+00
   0.14302e+01 0.25058e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.85931e+02 0.12506e-03
   0.27172e+02 -0.12166e-02
   0.98685e+01 -0.31813e-02
   0.37533e+01 -0.21475e-01
   0.14302e+01 0.69991e-01
   0.38653e+00 0.56081e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.11146e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.50000e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.43194e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.30386e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.91157e-01 0.10000e+01
  })
 ]
 sulfur: "pc-1-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.55510e+05 0.58899e-03
   0.83267e+04 0.45460e-02
   0.18956e+04 0.23335e-01
   0.53677e+03 0.89965e-01
   0.17467e+03 0.25486e+00
   0.62578e+02 0.43998e+00
   0.23573e+02 0.31549e+00
   0.58908e+01 0.32826e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.83267e+04 -0.20480e-04
   0.18956e+04 -0.45429e-04
   0.53677e+03 -0.17937e-02
   0.17467e+03 -0.97252e-02
   0.62578e+02 -0.66399e-01
   0.23573e+02 -0.85502e-01
   0.58908e+01 0.49588e+00
   0.21852e+01 0.64988e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.18956e+04 0.83461e-05
   0.53677e+03 0.98306e-04
   0.17467e+03 0.10040e-02
   0.62578e+02 0.54409e-02
   0.23573e+02 0.11400e-01
   0.58908e+01 -0.95134e-01
   0.21852e+01 -0.24735e+00
   0.45282e+00 0.63973e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.16202e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.39545e+03 0.46266e-02
   0.92834e+02 0.35898e-01
   0.29266e+02 0.14854e+00
   0.10595e+02 0.35878e+00
   0.40272e+01 0.45417e+00
   0.15484e+01 0.20545e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.92834e+02 0.10934e-03
   0.29266e+02 -0.16358e-02
   0.10595e+02 -0.50632e-02
   0.40272e+01 -0.23960e-01
   0.15484e+01 0.10388e+00
   0.46134e+00 0.58063e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.13131e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.55000e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.54100e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.35364e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.10609e+00 0.10000e+01
  })
 ]
 chlorine: "pc-1-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.63474e+05 0.58028e-03
   0.95213e+04 0.44792e-02
   0.21674e+04 0.23000e-01
   0.61374e+03 0.88815e-01
   0.19972e+03 0.25258e+00
   0.71564e+02 0.43921e+00
   0.26979e+02 0.31868e+00
   0.68260e+01 0.34348e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.95213e+04 -0.19824e-04
   0.21674e+04 -0.47199e-04
   0.61374e+03 -0.17713e-02
   0.19972e+03 -0.98068e-02
   0.71564e+02 -0.66719e-01
   0.26979e+02 -0.88711e-01
   0.68260e+01 0.49396e+00
   0.25767e+01 0.65392e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.21674e+04 0.90584e-05
   0.61374e+03 0.10695e-03
   0.19972e+03 0.10981e-02
   0.71564e+02 0.59898e-02
   0.26979e+02 0.12762e-01
   0.68260e+01 -0.10307e+00
   0.25767e+01 -0.25941e+00
   0.55752e+00 0.64899e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.19825e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.41312e+03 0.54251e-02
   0.97054e+02 0.41644e-01
   0.30482e+02 0.16990e+00
   0.10962e+02 0.39275e+00
   0.41276e+01 0.45045e+00
   0.15338e+01 0.15308e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.30482e+02 -0.21441e-02
   0.10962e+02 -0.91298e-02
   0.41276e+01 -0.19906e-01
   0.15338e+01 0.15582e+00
   0.51439e+00 0.58772e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.15026e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.60000e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.65816e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.41467e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.12440e+00 0.10000e+01
  })
 ]
)
mpqc-2.3.1/lib/basis/pc-1.kv0000644001335200001440000002113610170364332015005 0ustar  cljanssusersbasis: (
 hydrogen: "pc-1": [
  (type: [am=s]
   {exp coef:0} = {
   0.12252e+02 0.22822e-01
   0.18687e+01 0.15564e+00
   0.41821e+00 0.48898e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.10610e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.10000e+01 0.10000e+01
  })
 ]
 carbon: "pc-1": [
  (type: [am=s]
   {exp coef:0} = {
   0.12526e+04 0.55734e-02
   0.18857e+03 0.41492e-01
   0.42839e+02 0.18263e+00
   0.11818e+02 0.46118e+00
   0.35567e+01 0.44940e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.18857e+03 0.27745e-03
   0.42839e+02 0.25602e-02
   0.11818e+02 0.33485e-01
   0.35567e+01 0.87579e-01
   0.54258e+00 -0.53739e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.16058e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.91426e+01 0.44464e-01
   0.19298e+01 0.22886e+00
   0.52522e+00 0.51223e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.13608e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.80000e+00 0.10000e+01
  })
 ]
 nitrogen: "pc-1": [
  (type: [am=s]
   {exp coef:0} = {
   0.17422e+04 0.54603e-02
   0.26221e+03 0.40706e-01
   0.59585e+02 0.18038e+00
   0.16489e+02 0.46009e+00
   0.49945e+01 0.45173e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.26221e+03 0.30104e-03
   0.59585e+02 0.25511e-02
   0.16489e+02 0.34900e-01
   0.49945e+01 0.87429e-01
   0.78673e+00 -0.52660e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.22837e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.13132e+02 0.45515e-01
   0.28108e+01 0.23740e+00
   0.76351e+00 0.51392e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.19560e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.90000e+00 0.10000e+01
  })
 ]
 oxygen: "pc-1": [
  (type: [am=s]
   {exp coef:0} = {
   0.23067e+04 0.53938e-02
   0.34715e+03 0.40244e-01
   0.78890e+02 0.17921e+00
   0.21876e+02 0.45968e+00
   0.66646e+01 0.45241e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.34715e+03 0.31840e-03
   0.78890e+02 0.25952e-02
   0.21876e+02 0.36317e-01
   0.66646e+01 0.88039e-01
   0.10669e+01 -0.53589e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.30700e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.17022e+02 0.48906e-01
   0.36838e+01 0.24878e+00
   0.99234e+00 0.51295e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.24487e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.10000e+01 0.10000e+01
  })
 ]
 fluorine: "pc-1": [
  (type: [am=s]
   {exp coef:0} = {
   0.29546e+04 0.53336e-02
   0.44462e+03 0.39824e-01
   0.10105e+03 0.17802e+00
   0.28068e+02 0.45910e+00
   0.85837e+01 0.45358e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.44462e+03 0.33106e-03
   0.10105e+03 0.26085e-02
   0.28068e+02 0.37216e-01
   0.85837e+01 0.88336e-01
   0.13986e+01 -0.53303e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.39969e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.21883e+02 0.50238e-01
   0.47769e+01 0.25374e+00
   0.12823e+01 0.51223e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.31127e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.11000e+01 0.10000e+01
  })
 ]
 silicon: "pc-1": [
  (type: [am=s]
   {exp coef:0} = {
   0.41263e+05 0.60948e-03
   0.61896e+04 0.47040e-02
   0.14087e+04 0.24136e-01
   0.39877e+03 0.92762e-01
   0.12969e+03 0.26047e+00
   0.46425e+02 0.44181e+00
   0.17455e+02 0.30755e+00
   0.42222e+01 0.29197e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.61896e+04 -0.22459e-04
   0.14087e+04 -0.41760e-04
   0.39877e+03 -0.18570e-02
   0.12969e+03 -0.95113e-02
   0.46425e+02 -0.65800e-01
   0.17455e+02 -0.77546e-01
   0.42222e+01 0.50303e+00
   0.14933e+01 0.63824e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.39877e+03 0.74278e-04
   0.12969e+03 0.74023e-03
   0.46425e+02 0.40107e-02
   0.17455e+02 0.80137e-02
   0.42222e+01 -0.74091e-01
   0.14933e+01 -0.21382e+00
   0.27174e+00 0.61263e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.98502e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.31073e+03 0.41198e-02
   0.72823e+02 0.31981e-01
   0.22985e+02 0.13224e+00
   0.83213e+01 0.32779e+00
   0.31353e+01 0.45107e+00
   0.11693e+01 0.26345e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.72823e+02 0.12637e-03
   0.22985e+02 -0.10252e-02
   0.83213e+01 -0.21337e-02
   0.31353e+01 -0.18774e-01
   0.11693e+01 0.57528e-01
   0.29281e+00 0.53571e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.82704e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.45000e+00 0.10000e+01
  })
 ]
 phosphorus: "pc-1": [
  (type: [am=s]
   {exp coef:0} = {
   0.48073e+05 0.59919e-03
   0.72114e+04 0.46241e-02
   0.16417e+04 0.23724e-01
   0.46492e+03 0.91303e-01
   0.15128e+03 0.25750e+00
   0.54189e+02 0.44080e+00
   0.20397e+02 0.31175e+00
   0.50241e+01 0.31118e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.72114e+04 -0.21309e-04
   0.16417e+04 -0.44215e-04
   0.46492e+03 -0.18221e-02
   0.15128e+03 -0.96366e-02
   0.54189e+02 -0.66072e-01
   0.20397e+02 -0.81824e-01
   0.50241e+01 0.49850e+00
   0.18246e+01 0.64492e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.16417e+04 0.71340e-05
   0.46492e+03 0.84500e-04
   0.15128e+03 0.85919e-03
   0.54189e+02 0.46478e-02
   0.20397e+02 0.95811e-02
   0.50241e+01 -0.84066e-01
   0.18246e+01 -0.23124e+00
   0.35871e+00 0.62350e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.12887e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.36624e+03 0.40977e-02
   0.85931e+02 0.31956e-01
   0.27172e+02 0.13326e+00
   0.98685e+01 0.33228e+00
   0.37533e+01 0.45335e+00
   0.14302e+01 0.25058e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.85931e+02 0.12506e-03
   0.27172e+02 -0.12166e-02
   0.98685e+01 -0.31813e-02
   0.37533e+01 -0.21475e-01
   0.14302e+01 0.69991e-01
   0.38653e+00 0.56081e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.11146e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.50000e+00 0.10000e+01
  })
 ]
 sulfur: "pc-1": [
  (type: [am=s]
   {exp coef:0} = {
   0.55510e+05 0.58899e-03
   0.83267e+04 0.45460e-02
   0.18956e+04 0.23335e-01
   0.53677e+03 0.89965e-01
   0.17467e+03 0.25486e+00
   0.62578e+02 0.43998e+00
   0.23573e+02 0.31549e+00
   0.58908e+01 0.32826e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.83267e+04 -0.20480e-04
   0.18956e+04 -0.45429e-04
   0.53677e+03 -0.17937e-02
   0.17467e+03 -0.97252e-02
   0.62578e+02 -0.66399e-01
   0.23573e+02 -0.85502e-01
   0.58908e+01 0.49588e+00
   0.21852e+01 0.64988e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.18956e+04 0.83461e-05
   0.53677e+03 0.98306e-04
   0.17467e+03 0.10040e-02
   0.62578e+02 0.54409e-02
   0.23573e+02 0.11400e-01
   0.58908e+01 -0.95134e-01
   0.21852e+01 -0.24735e+00
   0.45282e+00 0.63973e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.16202e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.39545e+03 0.46266e-02
   0.92834e+02 0.35898e-01
   0.29266e+02 0.14854e+00
   0.10595e+02 0.35878e+00
   0.40272e+01 0.45417e+00
   0.15484e+01 0.20545e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.92834e+02 0.10934e-03
   0.29266e+02 -0.16358e-02
   0.10595e+02 -0.50632e-02
   0.40272e+01 -0.23960e-01
   0.15484e+01 0.10388e+00
   0.46134e+00 0.58063e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.13131e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.55000e+00 0.10000e+01
  })
 ]
 chlorine: "pc-1": [
  (type: [am=s]
   {exp coef:0} = {
   0.63474e+05 0.58028e-03
   0.95213e+04 0.44792e-02
   0.21674e+04 0.23000e-01
   0.61374e+03 0.88815e-01
   0.19972e+03 0.25258e+00
   0.71564e+02 0.43921e+00
   0.26979e+02 0.31868e+00
   0.68260e+01 0.34348e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.95213e+04 -0.19824e-04
   0.21674e+04 -0.47199e-04
   0.61374e+03 -0.17713e-02
   0.19972e+03 -0.98068e-02
   0.71564e+02 -0.66719e-01
   0.26979e+02 -0.88711e-01
   0.68260e+01 0.49396e+00
   0.25767e+01 0.65392e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.21674e+04 0.90584e-05
   0.61374e+03 0.10695e-03
   0.19972e+03 0.10981e-02
   0.71564e+02 0.59898e-02
   0.26979e+02 0.12762e-01
   0.68260e+01 -0.10307e+00
   0.25767e+01 -0.25941e+00
   0.55752e+00 0.64899e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.19825e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.41312e+03 0.54251e-02
   0.97054e+02 0.41644e-01
   0.30482e+02 0.16990e+00
   0.10962e+02 0.39275e+00
   0.41276e+01 0.45045e+00
   0.15338e+01 0.15308e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.30482e+02 -0.21441e-02
   0.10962e+02 -0.91298e-02
   0.41276e+01 -0.19906e-01
   0.15338e+01 0.15582e+00
   0.51439e+00 0.58772e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.15026e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.60000e+00 0.10000e+01
  })
 ]
)
mpqc-2.3.1/lib/basis/pc-2-aug.kv0000644001335200001440000003502210170364332015557 0ustar  cljanssusersbasis: (
 hydrogen: "pc-2-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.75423e+02 0.24065e-02
   0.11350e+02 0.18487e-01
   0.25993e+01 0.89742e-01
   0.73513e+00 0.28111e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.23167e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.74147e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.16000e+01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.45000e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.12500e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.22334e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.67001e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.89334e-01 0.10000e+01
  })
 ]
 carbon: "pc-2-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.78571e+04 0.56822e-03
   0.11787e+04 0.43912e-02
   0.26832e+03 0.22503e-01
   0.75948e+02 0.86643e-01
   0.24559e+02 0.24406e+00
   0.86212e+01 0.44133e+00
   0.31278e+01 0.35342e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.11787e+04 0.96183e-06
   0.26832e+03 0.62126e-04
   0.75948e+02 0.77125e-03
   0.24559e+02 0.73217e-02
   0.86212e+01 0.39106e-01
   0.31278e+01 0.89222e-01
   0.82202e+00 -0.21859e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.33017e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.11463e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.33775e+02 0.59791e-02
   0.76766e+01 0.43276e-01
   0.22357e+01 0.16125e+00
   0.76447e+00 0.36373e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.26232e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.84638e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.14000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.45000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.95000e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.37217e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.26449e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.79348e-01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.10580e+00 0.10000e+01
  })
 ]
 nitrogen: "pc-2-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.11101e+05 0.54570e-03
   0.16653e+04 0.42181e-02
   0.37908e+03 0.21645e-01
   0.10730e+03 0.83776e-01
   0.34747e+02 0.23881e+00
   0.12249e+02 0.43994e+00
   0.44743e+01 0.36364e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.16653e+04 0.15006e-05
   0.37908e+03 0.58753e-04
   0.10730e+03 0.77453e-03
   0.34747e+02 0.72161e-02
   0.12249e+02 0.39338e-01
   0.44743e+01 0.90611e-01
   0.12404e+01 -0.19882e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.48743e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.16484e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.47934e+02 0.61706e-02
   0.10999e+02 0.44260e-01
   0.32472e+01 0.16825e+00
   0.11114e+01 0.36848e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.37988e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.12068e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.18000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.55000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.10200e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.52165e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.36023e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.10807e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.14409e+00 0.10000e+01
  })
 ]
 oxygen: "pc-2-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.14782e+05 0.53516e-03
   0.22173e+04 0.41373e-02
   0.50474e+03 0.21244e-01
   0.14287e+03 0.82447e-01
   0.46300e+02 0.23670e+00
   0.16337e+02 0.44028e+00
   0.59828e+01 0.36473e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.22173e+04 0.21421e-05
   0.50474e+03 0.57894e-04
   0.14287e+03 0.80314e-03
   0.46300e+02 0.73144e-02
   0.16337e+02 0.40696e-01
   0.59828e+01 0.91877e-01
   0.16718e+01 -0.21057e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.64662e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.21669e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.60424e+02 0.68724e-02
   0.13935e+02 0.49025e-01
   0.41531e+01 0.18189e+00
   0.14158e+01 0.37559e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.47549e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.14529e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.22000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.65000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.11000e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.68141e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.41871e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.12561e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.16748e+00 0.10000e+01
  })
 ]
 fluorine: "pc-2-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.19127e+05 0.52247e-03
   0.28689e+04 0.40398e-02
   0.65304e+03 0.20758e-01
   0.18485e+03 0.80796e-01
   0.59949e+02 0.23360e+00
   0.21190e+02 0.43957e+00
   0.77846e+01 0.37047e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.28689e+04 0.23704e-05
   0.65304e+03 0.56239e-04
   0.18485e+03 0.80276e-03
   0.59949e+02 0.72679e-02
   0.21190e+02 0.40910e-01
   0.77846e+01 0.93109e-01
   0.22305e+01 -0.20301e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.85409e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.28336e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.77639e+02 0.70197e-02
   0.17965e+02 0.50148e-01
   0.54005e+01 0.18513e+00
   0.18423e+01 0.37517e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.61532e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.18489e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.28000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.80000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.12000e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.88276e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.52376e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.15713e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.20951e+00 0.10000e+01
  })
 ]
 silicon: "pc-2-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.12004e+06 0.16075e-03
   0.17991e+05 0.12472e-02
   0.40948e+04 0.65040e-02
   0.11596e+04 0.26665e-01
   0.37800e+03 0.88816e-01
   0.13593e+03 0.22932e+00
   0.52411e+02 0.40025e+00
   0.20927e+02 0.33828e+00
   0.77130e+01 0.65512e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.40948e+04 -0.21124e-05
   0.11596e+04 -0.69157e-04
   0.37800e+03 -0.48080e-03
   0.13593e+03 -0.41694e-02
   0.52411e+02 -0.17674e-01
   0.20927e+02 -0.42891e-01
   0.77130e+01 0.45368e-01
   0.31604e+01 0.13904e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.40948e+04 0.39897e-05
   0.11596e+04 0.50203e-04
   0.37800e+03 0.57553e-03
   0.13593e+03 0.41524e-02
   0.52411e+02 0.20437e-01
   0.20927e+02 0.46998e-01
   0.77130e+01 -0.43986e-01
   0.31604e+01 -0.33957e+00
   0.12348e+01 -0.35038e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.26775e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.94067e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.67713e+03 0.10925e-02
   0.16067e+03 0.89601e-02
   0.51585e+02 0.44744e-01
   0.18948e+02 0.14748e+00
   0.76163e+01 0.31480e+00
   0.31317e+01 0.41339e+00
   0.12703e+01 0.26440e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.16067e+03 0.79014e-05
   0.51585e+02 -0.13613e-03
   0.18948e+02 -0.90378e-03
   0.76163e+01 -0.55863e-02
   0.31317e+01 -0.10141e-01
   0.12703e+01 0.18661e-01
   0.43332e+00 0.28890e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.16088e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.54883e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.16800e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.38000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.54000e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.30878e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.17527e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.52580e-01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.70107e-01 0.10000e+01
  })
 ]
 phosphorus: "pc-2-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.14568e+06 0.15016e-03
   0.21836e+05 0.11650e-02
   0.49699e+04 0.60798e-02
   0.14073e+04 0.24968e-01
   0.45878e+03 0.83637e-01
   0.16508e+03 0.21863e+00
   0.63744e+02 0.39234e+00
   0.25598e+02 0.35038e+00
   0.99307e+01 0.77287e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.14073e+04 -0.87601e-04
   0.45878e+03 -0.52745e-03
   0.16508e+03 -0.49575e-02
   0.63744e+02 -0.20535e-01
   0.25598e+02 -0.55030e-01
   0.99307e+01 0.41583e-01
   0.39686e+01 0.17029e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.14073e+04 0.30955e-04
   0.45878e+03 0.35776e-03
   0.16508e+03 0.26123e-02
   0.63744e+02 0.13204e-01
   0.25598e+02 0.32848e-01
   0.99307e+01 -0.18182e-01
   0.39686e+01 -0.25722e+00
   0.15565e+01 -0.30682e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.35404e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.12394e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.82623e+03 0.10225e-02
   0.19602e+03 0.84472e-02
   0.62951e+02 0.42664e-01
   0.23222e+02 0.14239e+00
   0.93885e+01 0.31059e+00
   0.38997e+01 0.41672e+00
   0.16048e+01 0.26618e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.19602e+03 0.41082e-05
   0.62951e+02 -0.15057e-03
   0.23222e+02 -0.11141e-02
   0.93885e+01 -0.64942e-02
   0.38997e+01 -0.12469e-01
   0.16048e+01 0.23458e-01
   0.56053e+00 0.32270e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.21175e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.73486e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.18900e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.43000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.60000e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.40548e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.23848e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.71543e-01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.95390e-01 0.10000e+01
  })
 ]
 sulfur: "pc-2-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.17203e+06 0.14353e-03
   0.25783e+05 0.11137e-02
   0.58682e+04 0.58143e-02
   0.16617e+04 0.23903e-01
   0.54175e+03 0.80354e-01
   0.19501e+03 0.21175e+00
   0.75396e+02 0.38664e+00
   0.30407e+02 0.35747e+00
   0.12121e+02 0.86131e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.16617e+04 -0.90480e-04
   0.54175e+03 -0.50105e-03
   0.19501e+03 -0.49510e-02
   0.75396e+02 -0.20252e-01
   0.30407e+02 -0.57388e-01
   0.12121e+02 0.34847e-01
   0.47777e+01 0.16833e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.16617e+04 0.28367e-04
   0.54175e+03 0.32591e-03
   0.19501e+03 0.24131e-02
   0.75396e+02 0.12352e-01
   0.30407e+02 0.32119e-01
   0.12121e+02 -0.11611e-01
   0.47777e+01 -0.25542e+00
   0.18906e+01 -0.31384e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.44686e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.15621e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.96812e+03 0.10048e-02
   0.22970e+03 0.83313e-02
   0.73833e+02 0.42260e-01
   0.27312e+02 0.14206e+00
   0.11074e+02 0.31256e+00
   0.46307e+01 0.41933e+00
   0.19299e+01 0.25924e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.22970e+03 -0.80693e-05
   0.73833e+02 -0.16943e-03
   0.27312e+02 -0.15243e-02
   0.11074e+02 -0.71993e-02
   0.46307e+01 -0.16113e-01
   0.19299e+01 0.34234e-01
   0.68783e+00 0.35518e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.25663e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.87251e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.21000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.48000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.66000e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.51037e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.27776e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.83327e-01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.11110e+00 0.10000e+01
  })
 ]
 chlorine: "pc-2-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.20115e+06 0.13753e-03
   0.30146e+05 0.10671e-02
   0.68610e+04 0.55737e-02
   0.19428e+04 0.22935e-01
   0.63342e+03 0.77354e-01
   0.22810e+03 0.20534e+00
   0.88288e+02 0.38093e+00
   0.35750e+02 0.36361e+00
   0.14571e+02 0.95182e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.19428e+04 -0.94653e-04
   0.63342e+03 -0.48337e-03
   0.22810e+03 -0.50009e-02
   0.88288e+02 -0.20230e-01
   0.35750e+02 -0.60209e-01
   0.14571e+02 0.29195e-01
   0.56580e+01 0.16993e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.19428e+04 0.24868e-04
   0.63342e+03 0.28967e-03
   0.22810e+03 0.21513e-02
   0.88288e+02 0.11195e-01
   0.35750e+02 0.30180e-01
   0.14571e+02 -0.59456e-02
   0.56580e+01 -0.24702e+00
   0.22554e+01 -0.31412e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.54947e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.19126e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.11299e+04 0.97621e-03
   0.26806e+03 0.81260e-02
   0.86222e+02 0.41433e-01
   0.31979e+02 0.14035e+00
   0.13008e+02 0.31207e+00
   0.54766e+01 0.42099e+00
   0.23090e+01 0.25664e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.26806e+03 -0.11596e-04
   0.86222e+02 -0.18289e-03
   0.31979e+02 -0.17170e-02
   0.13008e+02 -0.78974e-02
   0.54766e+01 -0.18237e-01
   0.23090e+01 0.40035e-01
   0.84601e+00 0.36717e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.31659e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.10716e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.23100e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.52000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.72000e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.62241e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.33970e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.10191e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.13588e+00 0.10000e+01
  })
 ]
)
mpqc-2.3.1/lib/basis/pc-2.kv0000644001335200001440000002774710170364332015024 0ustar  cljanssusersbasis: (
 hydrogen: "pc-2": [
  (type: [am=s]
   {exp coef:0} = {
   0.75423e+02 0.24065e-02
   0.11350e+02 0.18487e-01
   0.25993e+01 0.89742e-01
   0.73513e+00 0.28111e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.23167e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.74147e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.16000e+01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.45000e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.12500e+01 0.10000e+01
  })
 ]
 carbon: "pc-2": [
  (type: [am=s]
   {exp coef:0} = {
   0.78571e+04 0.56822e-03
   0.11787e+04 0.43912e-02
   0.26832e+03 0.22503e-01
   0.75948e+02 0.86643e-01
   0.24559e+02 0.24406e+00
   0.86212e+01 0.44133e+00
   0.31278e+01 0.35342e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.11787e+04 0.96183e-06
   0.26832e+03 0.62126e-04
   0.75948e+02 0.77125e-03
   0.24559e+02 0.73217e-02
   0.86212e+01 0.39106e-01
   0.31278e+01 0.89222e-01
   0.82202e+00 -0.21859e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.33017e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.11463e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.33775e+02 0.59791e-02
   0.76766e+01 0.43276e-01
   0.22357e+01 0.16125e+00
   0.76447e+00 0.36373e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.26232e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.84638e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.14000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.45000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.95000e+00 0.10000e+01
  })
 ]
 nitrogen: "pc-2": [
  (type: [am=s]
   {exp coef:0} = {
   0.11101e+05 0.54570e-03
   0.16653e+04 0.42181e-02
   0.37908e+03 0.21645e-01
   0.10730e+03 0.83776e-01
   0.34747e+02 0.23881e+00
   0.12249e+02 0.43994e+00
   0.44743e+01 0.36364e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.16653e+04 0.15006e-05
   0.37908e+03 0.58753e-04
   0.10730e+03 0.77453e-03
   0.34747e+02 0.72161e-02
   0.12249e+02 0.39338e-01
   0.44743e+01 0.90611e-01
   0.12404e+01 -0.19882e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.48743e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.16484e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.47934e+02 0.61706e-02
   0.10999e+02 0.44260e-01
   0.32472e+01 0.16825e+00
   0.11114e+01 0.36848e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.37988e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.12068e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.18000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.55000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.10200e+01 0.10000e+01
  })
 ]
 oxygen: "pc-2": [
  (type: [am=s]
   {exp coef:0} = {
   0.14782e+05 0.53516e-03
   0.22173e+04 0.41373e-02
   0.50474e+03 0.21244e-01
   0.14287e+03 0.82447e-01
   0.46300e+02 0.23670e+00
   0.16337e+02 0.44028e+00
   0.59828e+01 0.36473e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.22173e+04 0.21421e-05
   0.50474e+03 0.57894e-04
   0.14287e+03 0.80314e-03
   0.46300e+02 0.73144e-02
   0.16337e+02 0.40696e-01
   0.59828e+01 0.91877e-01
   0.16718e+01 -0.21057e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.64662e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.21669e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.60424e+02 0.68724e-02
   0.13935e+02 0.49025e-01
   0.41531e+01 0.18189e+00
   0.14158e+01 0.37559e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.47549e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.14529e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.22000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.65000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.11000e+01 0.10000e+01
  })
 ]
 fluorine: "pc-2": [
  (type: [am=s]
   {exp coef:0} = {
   0.19127e+05 0.52247e-03
   0.28689e+04 0.40398e-02
   0.65304e+03 0.20758e-01
   0.18485e+03 0.80796e-01
   0.59949e+02 0.23360e+00
   0.21190e+02 0.43957e+00
   0.77846e+01 0.37047e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.28689e+04 0.23704e-05
   0.65304e+03 0.56239e-04
   0.18485e+03 0.80276e-03
   0.59949e+02 0.72679e-02
   0.21190e+02 0.40910e-01
   0.77846e+01 0.93109e-01
   0.22305e+01 -0.20301e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.85409e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.28336e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.77639e+02 0.70197e-02
   0.17965e+02 0.50148e-01
   0.54005e+01 0.18513e+00
   0.18423e+01 0.37517e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.61532e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.18489e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.28000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.80000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.12000e+01 0.10000e+01
  })
 ]
 silicon: "pc-2": [
  (type: [am=s]
   {exp coef:0} = {
   0.12004e+06 0.16075e-03
   0.17991e+05 0.12472e-02
   0.40948e+04 0.65040e-02
   0.11596e+04 0.26665e-01
   0.37800e+03 0.88816e-01
   0.13593e+03 0.22932e+00
   0.52411e+02 0.40025e+00
   0.20927e+02 0.33828e+00
   0.77130e+01 0.65512e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.40948e+04 -0.21124e-05
   0.11596e+04 -0.69157e-04
   0.37800e+03 -0.48080e-03
   0.13593e+03 -0.41694e-02
   0.52411e+02 -0.17674e-01
   0.20927e+02 -0.42891e-01
   0.77130e+01 0.45368e-01
   0.31604e+01 0.13904e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.40948e+04 0.39897e-05
   0.11596e+04 0.50203e-04
   0.37800e+03 0.57553e-03
   0.13593e+03 0.41524e-02
   0.52411e+02 0.20437e-01
   0.20927e+02 0.46998e-01
   0.77130e+01 -0.43986e-01
   0.31604e+01 -0.33957e+00
   0.12348e+01 -0.35038e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.26775e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.94067e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.67713e+03 0.10925e-02
   0.16067e+03 0.89601e-02
   0.51585e+02 0.44744e-01
   0.18948e+02 0.14748e+00
   0.76163e+01 0.31480e+00
   0.31317e+01 0.41339e+00
   0.12703e+01 0.26440e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.16067e+03 0.79014e-05
   0.51585e+02 -0.13613e-03
   0.18948e+02 -0.90378e-03
   0.76163e+01 -0.55863e-02
   0.31317e+01 -0.10141e-01
   0.12703e+01 0.18661e-01
   0.43332e+00 0.28890e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.16088e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.54883e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.16800e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.38000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.54000e+00 0.10000e+01
  })
 ]
 phosphorus: "pc-2": [
  (type: [am=s]
   {exp coef:0} = {
   0.14568e+06 0.15016e-03
   0.21836e+05 0.11650e-02
   0.49699e+04 0.60798e-02
   0.14073e+04 0.24968e-01
   0.45878e+03 0.83637e-01
   0.16508e+03 0.21863e+00
   0.63744e+02 0.39234e+00
   0.25598e+02 0.35038e+00
   0.99307e+01 0.77287e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.14073e+04 -0.87601e-04
   0.45878e+03 -0.52745e-03
   0.16508e+03 -0.49575e-02
   0.63744e+02 -0.20535e-01
   0.25598e+02 -0.55030e-01
   0.99307e+01 0.41583e-01
   0.39686e+01 0.17029e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.14073e+04 0.30955e-04
   0.45878e+03 0.35776e-03
   0.16508e+03 0.26123e-02
   0.63744e+02 0.13204e-01
   0.25598e+02 0.32848e-01
   0.99307e+01 -0.18182e-01
   0.39686e+01 -0.25722e+00
   0.15565e+01 -0.30682e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.35404e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.12394e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.82623e+03 0.10225e-02
   0.19602e+03 0.84472e-02
   0.62951e+02 0.42664e-01
   0.23222e+02 0.14239e+00
   0.93885e+01 0.31059e+00
   0.38997e+01 0.41672e+00
   0.16048e+01 0.26618e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.19602e+03 0.41082e-05
   0.62951e+02 -0.15057e-03
   0.23222e+02 -0.11141e-02
   0.93885e+01 -0.64942e-02
   0.38997e+01 -0.12469e-01
   0.16048e+01 0.23458e-01
   0.56053e+00 0.32270e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.21175e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.73486e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.18900e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.43000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.60000e+00 0.10000e+01
  })
 ]
 sulfur: "pc-2": [
  (type: [am=s]
   {exp coef:0} = {
   0.17203e+06 0.14353e-03
   0.25783e+05 0.11137e-02
   0.58682e+04 0.58143e-02
   0.16617e+04 0.23903e-01
   0.54175e+03 0.80354e-01
   0.19501e+03 0.21175e+00
   0.75396e+02 0.38664e+00
   0.30407e+02 0.35747e+00
   0.12121e+02 0.86131e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.16617e+04 -0.90480e-04
   0.54175e+03 -0.50105e-03
   0.19501e+03 -0.49510e-02
   0.75396e+02 -0.20252e-01
   0.30407e+02 -0.57388e-01
   0.12121e+02 0.34847e-01
   0.47777e+01 0.16833e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.16617e+04 0.28367e-04
   0.54175e+03 0.32591e-03
   0.19501e+03 0.24131e-02
   0.75396e+02 0.12352e-01
   0.30407e+02 0.32119e-01
   0.12121e+02 -0.11611e-01
   0.47777e+01 -0.25542e+00
   0.18906e+01 -0.31384e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.44686e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.15621e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.96812e+03 0.10048e-02
   0.22970e+03 0.83313e-02
   0.73833e+02 0.42260e-01
   0.27312e+02 0.14206e+00
   0.11074e+02 0.31256e+00
   0.46307e+01 0.41933e+00
   0.19299e+01 0.25924e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.22970e+03 -0.80693e-05
   0.73833e+02 -0.16943e-03
   0.27312e+02 -0.15243e-02
   0.11074e+02 -0.71993e-02
   0.46307e+01 -0.16113e-01
   0.19299e+01 0.34234e-01
   0.68783e+00 0.35518e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.25663e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.87251e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.21000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.48000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.66000e+00 0.10000e+01
  })
 ]
 chlorine: "pc-2": [
  (type: [am=s]
   {exp coef:0} = {
   0.20115e+06 0.13753e-03
   0.30146e+05 0.10671e-02
   0.68610e+04 0.55737e-02
   0.19428e+04 0.22935e-01
   0.63342e+03 0.77354e-01
   0.22810e+03 0.20534e+00
   0.88288e+02 0.38093e+00
   0.35750e+02 0.36361e+00
   0.14571e+02 0.95182e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.19428e+04 -0.94653e-04
   0.63342e+03 -0.48337e-03
   0.22810e+03 -0.50009e-02
   0.88288e+02 -0.20230e-01
   0.35750e+02 -0.60209e-01
   0.14571e+02 0.29195e-01
   0.56580e+01 0.16993e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.19428e+04 0.24868e-04
   0.63342e+03 0.28967e-03
   0.22810e+03 0.21513e-02
   0.88288e+02 0.11195e-01
   0.35750e+02 0.30180e-01
   0.14571e+02 -0.59456e-02
   0.56580e+01 -0.24702e+00
   0.22554e+01 -0.31412e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.54947e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.19126e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.11299e+04 0.97621e-03
   0.26806e+03 0.81260e-02
   0.86222e+02 0.41433e-01
   0.31979e+02 0.14035e+00
   0.13008e+02 0.31207e+00
   0.54766e+01 0.42099e+00
   0.23090e+01 0.25664e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.26806e+03 -0.11596e-04
   0.86222e+02 -0.18289e-03
   0.31979e+02 -0.17170e-02
   0.13008e+02 -0.78974e-02
   0.54766e+01 -0.18237e-01
   0.23090e+01 0.40035e-01
   0.84601e+00 0.36717e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.31659e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.10716e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.23100e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.52000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.72000e+00 0.10000e+01
  })
 ]
)
mpqc-2.3.1/lib/basis/pc-3-aug.kv0000644001335200001440000005227010170364332015564 0ustar  cljanssusersbasis: (
 hydrogen: "pc-3-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.77469e+03 0.13163e-03
   0.11616e+03 0.10226e-02
   0.26449e+02 0.53629e-02
   0.75015e+01 0.22285e-01
   0.24568e+01 0.75374e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.88774e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.34085e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.13477e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.52263e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.65000e+01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.15500e+01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.55000e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.20000e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.19500e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.65000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.22000e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.18800e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.56399e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.75199e-01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.93999e-01 0.10000e+01
  })
 ]
 carbon: "pc-3-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.87141e+05 0.28180e-04
   0.13052e+05 0.21825e-03
   0.29706e+04 0.11508e-02
   0.84146e+03 0.47884e-02
   0.27459e+03 0.17126e-01
   0.99215e+02 0.51160e-01
   0.38694e+02 0.12794e+00
   0.15911e+02 0.22811e+00
   0.67668e+01 0.24690e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.84146e+03 0.11375e-03
   0.27459e+03 0.27554e-03
   0.99215e+02 0.50008e-02
   0.38694e+02 0.22297e-01
   0.15911e+02 0.14027e+00
   0.67668e+01 0.41571e+00
   0.28984e+01 0.82977e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.11246e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.51446e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.21176e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.85017e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.14824e+03 0.50719e-03
   0.34912e+02 0.41794e-02
   0.10894e+02 0.21293e-01
   0.41934e+01 0.62269e-01
   0.17134e+01 0.16415e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.73566e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.31637e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.13242e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.51901e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.52000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.13500e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.52000e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.20000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.15000e+01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.65000e+00 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.14000e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.31605e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.18873e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.56619e-01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.75492e-01 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.94365e-01 0.10000e+01
  })
 ]
 nitrogen: "pc-3-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.12455e+06 0.26672e-04
   0.18656e+05 0.20684e-03
   0.42451e+04 0.10893e-02
   0.12021e+04 0.45463e-02
   0.39214e+03 0.16237e-01
   0.14158e+03 0.48957e-01
   0.55136e+02 0.12317e+00
   0.22643e+02 0.22425e+00
   0.96566e+01 0.23876e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.12021e+04 0.81439e-04
   0.39214e+03 0.32439e-03
   0.14158e+03 0.43621e-02
   0.55136e+02 0.22838e-01
   0.22643e+02 0.13462e+00
   0.96566e+01 0.42501e+00
   0.41685e+01 0.82517e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.16678e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.74574e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.30516e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.12089e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.21829e+03 0.48281e-03
   0.51488e+02 0.40420e-02
   0.16130e+02 0.20946e-01
   0.61307e+01 0.64757e-01
   0.25052e+01 0.17042e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.10730e+01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.45838e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.18948e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.73359e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.60000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.16500e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.65000e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.25000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.18000e+01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.77000e+00 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.15000e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.44444e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.26388e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.79164e-01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.10555e+00 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.13194e+00 0.10000e+01
  })
 ]
 oxygen: "pc-3-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.16403e+06 0.26520e-04
   0.24567e+05 0.20574e-03
   0.55910e+04 0.10826e-02
   0.15836e+04 0.45202e-02
   0.51667e+03 0.16132e-01
   0.18656e+03 0.48733e-01
   0.72696e+02 0.12262e+00
   0.29992e+02 0.22209e+00
   0.12899e+02 0.23890e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.15836e+04 0.75682e-04
   0.51667e+03 0.35568e-03
   0.18656e+03 0.43918e-02
   0.72696e+02 0.23820e-01
   0.29992e+02 0.13830e+00
   0.12899e+02 0.43028e+00
   0.56135e+01 0.85179e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.22986e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.99980e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.40746e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.15922e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.27202e+03 0.54881e-03
   0.64243e+02 0.45733e-02
   0.20249e+02 0.23534e-01
   0.76438e+01 0.74362e-01
   0.31232e+01 0.18659e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.13251e+01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.55551e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.22229e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.84010e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.70000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.20000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.80000e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.30000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.21000e+01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.90000e+00 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.16000e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.57690e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.29477e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.88431e-01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.11791e+00 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.14739e+00 0.10000e+01
  })
 ]
 fluorine: "pc-3-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.21566e+06 0.25377e-04
   0.32299e+05 0.19695e-03
   0.73504e+04 0.10359e-02
   0.20818e+04 0.43300e-02
   0.67909e+03 0.15459e-01
   0.24510e+03 0.46915e-01
   0.95462e+02 0.11877e+00
   0.39422e+02 0.21727e+00
   0.17018e+02 0.23687e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.20818e+04 0.65619e-04
   0.67909e+03 0.35364e-03
   0.24510e+03 0.41021e-02
   0.95462e+02 0.23212e-01
   0.39422e+02 0.13371e+00
   0.17018e+02 0.42345e+00
   0.74525e+01 0.86202e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.31329e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.13395e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.54218e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.20904e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.35122e+03 0.55257e-03
   0.82978e+02 0.46211e-02
   0.26267e+02 0.23794e-01
   0.99307e+01 0.76241e-01
   0.40670e+01 0.18912e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.17246e+01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.71976e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.28624e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.10789e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.84000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.26000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.10000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.35000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.26000e+01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.10500e+01 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.17000e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.74924e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.37856e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.11357e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.15142e+00 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.18928e+00 0.10000e+01
  })
 ]
 silicon: "pc-3-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.91848e+06 0.12650e-04
   0.13759e+06 0.98336e-04
   0.31289e+05 0.51783e-03
   0.88507e+04 0.21853e-02
   0.28819e+04 0.79183e-02
   0.10381e+04 0.25222e-01
   0.40397e+03 0.70531e-01
   0.16697e+03 0.16612e+00
   0.72202e+02 0.30560e+00
   0.32334e+02 0.35748e+00
   0.14771e+02 0.19583e+00
   0.59240e+01 0.23686e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.88507e+04 -0.40074e-05
   0.28819e+04 -0.55577e-05
   0.10381e+04 -0.15833e-03
   0.40397e+03 -0.68701e-03
   0.16697e+03 -0.51741e-02
   0.72202e+02 -0.19323e-01
   0.32334e+02 -0.60309e-01
   0.14771e+02 -0.51880e-01
   0.59240e+01 0.17152e+00
   0.26285e+01 0.30338e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.10381e+04 0.93287e-05
   0.40397e+03 0.67519e-04
   0.16697e+03 0.40170e-03
   0.72202e+02 0.18138e-02
   0.32334e+02 0.55784e-02
   0.14771e+02 0.69224e-02
   0.59240e+01 -0.26192e-01
   0.26285e+01 -0.12508e+00
   0.11360e+01 -0.17545e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.35611e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.16384e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.68062e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.25529e+04 0.10925e-03
   0.60606e+03 0.95808e-03
   0.19555e+03 0.54477e-02
   0.72844e+02 0.23607e-01
   0.30401e+02 0.72280e-01
   0.13565e+02 0.17561e+00
   0.62479e+01 0.30405e+00
   0.28977e+01 0.35739e+00
   0.13321e+01 0.23612e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.60606e+03 0.62893e-05
   0.19555e+03 -0.38321e-05
   0.72844e+02 0.10549e-03
   0.30401e+02 -0.41779e-03
   0.13565e+02 -0.51137e-03
   0.62479e+01 -0.70295e-02
   0.28977e+01 -0.43975e-02
   0.13321e+01 0.51784e-02
   0.58716e+00 0.13923e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.26362e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.10828e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.41189e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.66600e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.17500e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.52000e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.19000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.11500e+01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.38000e+00 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.65000e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.26105e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.14560e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.43680e-01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.58240e-01 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.72800e-01 0.10000e+01
  })
 ]
 phosphorus: "pc-3-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.10637e+07 0.12509e-04
   0.16000e+06 0.96671e-04
   0.36513e+05 0.50682e-03
   0.10359e+05 0.21310e-02
   0.33828e+04 0.76925e-02
   0.12223e+04 0.24421e-01
   0.47730e+03 0.68122e-01
   0.19809e+03 0.16069e+00
   0.85994e+02 0.29867e+00
   0.38627e+02 0.35878e+00
   0.17688e+02 0.20616e+00
   0.72551e+01 0.27386e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.10359e+05 -0.34502e-05
   0.33828e+04 -0.53427e-05
   0.12223e+04 -0.13814e-03
   0.47730e+03 -0.60882e-03
   0.19809e+03 -0.45064e-02
   0.85994e+02 -0.17071e-01
   0.38627e+02 -0.53954e-01
   0.17688e+02 -0.51494e-01
   0.72551e+01 0.13758e+00
   0.32699e+01 0.27525e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.12223e+04 0.15801e-04
   0.47730e+03 0.11353e-03
   0.19809e+03 0.67329e-03
   0.85994e+02 0.30314e-02
   0.38627e+02 0.92292e-02
   0.17688e+02 0.11936e-01
   0.72551e+01 -0.35725e-01
   0.32699e+01 -0.15875e+00
   0.14313e+01 -0.21236e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.47047e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.21289e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.87742e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.27622e+04 0.12618e-03
   0.65478e+03 0.11048e-02
   0.21258e+03 0.61483e-02
   0.79895e+02 0.26307e-01
   0.33366e+02 0.79866e-01
   0.14986e+02 0.18840e+00
   0.69680e+01 0.31362e+00
   0.32818e+01 0.35326e+00
   0.15247e+01 0.21366e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.65478e+03 0.59592e-05
   0.21258e+03 -0.68086e-05
   0.79895e+02 0.74513e-04
   0.33366e+02 -0.60664e-03
   0.14986e+02 -0.12604e-02
   0.69680e+01 -0.94719e-02
   0.32818e+01 -0.44014e-02
   0.15247e+01 0.12466e-01
   0.66924e+00 0.21343e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.29929e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.12811e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.50992e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.77100e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.20300e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.60000e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.22000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.13400e+01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.45000e+00 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.72000e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.33408e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.18800e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.56399e-01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.75199e-01 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.93999e-01 0.10000e+01
  })
 ]
 sulfur: "pc-3-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.12504e+07 0.12023e-04
   0.18808e+06 0.92935e-04
   0.42918e+05 0.48720e-03
   0.12179e+05 0.20479e-02
   0.39787e+04 0.73897e-02
   0.14381e+04 0.23481e-01
   0.56167e+03 0.65685e-01
   0.23311e+03 0.15597e+00
   0.10122e+03 0.29322e+00
   0.45493e+02 0.36011e+00
   0.20847e+02 0.21506e+00
   0.86492e+01 0.30782e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.12179e+05 -0.30383e-05
   0.39787e+04 -0.46456e-05
   0.14381e+04 -0.12316e-03
   0.56167e+03 -0.54723e-03
   0.23311e+03 -0.40702e-02
   0.10122e+03 -0.15652e-01
   0.45493e+02 -0.50309e-01
   0.20847e+02 -0.51517e-01
   0.86492e+01 0.11823e+00
   0.39456e+01 0.25628e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.14381e+04 0.19556e-04
   0.56167e+03 0.14386e-03
   0.23311e+03 0.84419e-03
   0.10122e+03 0.38621e-02
   0.45493e+02 0.11813e-01
   0.20847e+02 0.16114e-01
   0.86492e+01 -0.41492e-01
   0.39456e+01 -0.18517e+00
   0.17472e+01 -0.23963e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.59953e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.27127e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.11080e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.32858e+04 0.12062e-03
   0.77893e+03 0.10587e-02
   0.25276e+03 0.59191e-02
   0.95100e+02 0.25405e-01
   0.39820e+02 0.77859e-01
   0.17925e+02 0.18578e+00
   0.83699e+01 0.31347e+00
   0.39655e+01 0.35718e+00
   0.18540e+01 0.21179e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.77893e+03 0.42397e-05
   0.25276e+03 -0.74333e-05
   0.95100e+02 0.27726e-04
   0.39820e+02 -0.65028e-03
   0.17925e+02 -0.18933e-02
   0.83699e+01 -0.10191e-01
   0.39655e+01 -0.76291e-02
   0.18540e+01 0.21032e-01
   0.81971e+00 0.24347e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.36117e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.15097e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.59620e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.87600e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.23000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.68000e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.25000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.15300e+01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.51000e+00 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.79000e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.41837e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.21820e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.65461e-01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.87282e-01 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.10910e+00 0.10000e+01
  })
 ]
 chlorine: "pc-3-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.14611e+07 0.11534e-04
   0.21959e+06 0.89235e-04
   0.50085e+05 0.46811e-03
   0.14206e+05 0.19692e-02
   0.46389e+04 0.71112e-02
   0.16763e+04 0.22625e-01
   0.65451e+03 0.63488e-01
   0.27153e+03 0.15173e+00
   0.11787e+03 0.28826e+00
   0.52984e+02 0.36113e+00
   0.24292e+02 0.22303e+00
   0.10184e+02 0.34031e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.14206e+05 -0.27093e-05
   0.46389e+04 -0.43191e-05
   0.16763e+04 -0.10907e-03
   0.65451e+03 -0.48853e-03
   0.27153e+03 -0.36327e-02
   0.11787e+03 -0.14142e-01
   0.52984e+02 -0.46167e-01
   0.24292e+02 -0.50107e-01
   0.10184e+02 0.99999e-01
   0.46928e+01 0.23750e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.46389e+04 0.28740e-05
   0.16763e+04 0.24949e-04
   0.65451e+03 0.18272e-03
   0.27153e+03 0.10821e-02
   0.11787e+03 0.49846e-02
   0.52984e+02 0.15414e-01
   0.24292e+02 0.21774e-01
   0.10184e+02 -0.48881e-01
   0.46928e+01 -0.21808e+00
   0.20974e+01 -0.27412e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.74867e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.33613e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.13573e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.38457e+04 0.11653e-03
   0.91123e+03 0.10250e-02
   0.29564e+03 0.57481e-02
   0.11140e+03 0.24700e-01
   0.46767e+02 0.76263e-01
   0.21106e+02 0.18343e+00
   0.99058e+01 0.31219e+00
   0.47347e+01 0.35836e+00
   0.22364e+01 0.21176e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.91123e+03 0.35761e-05
   0.29564e+03 -0.77768e-05
   0.11140e+03 0.67666e-05
   0.46767e+02 -0.69394e-03
   0.21106e+02 -0.22563e-02
   0.99058e+01 -0.11018e-01
   0.47347e+01 -0.93663e-02
   0.22364e+01 0.25171e-01
   0.10071e+01 0.25574e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.44369e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.18488e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.73268e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.98100e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.25800e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.76000e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.28000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.17200e+01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.57000e+00 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.86000e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.50711e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.26904e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.80711e-01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.10761e+00 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.13452e+00 0.10000e+01
  })
 ]
)
mpqc-2.3.1/lib/basis/pc-3.kv0000644001335200001440000004370610170364332015016 0ustar  cljanssusersbasis: (
 hydrogen: "pc-3": [
  (type: [am=s]
   {exp coef:0} = {
   0.77469e+03 0.13163e-03
   0.11616e+03 0.10226e-02
   0.26449e+02 0.53629e-02
   0.75015e+01 0.22285e-01
   0.24568e+01 0.75374e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.88774e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.34085e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.13477e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.52263e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.65000e+01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.15500e+01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.55000e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.20000e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.19500e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.65000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.22000e+01 0.10000e+01
  })
 ]
 carbon: "pc-3": [
  (type: [am=s]
   {exp coef:0} = {
   0.87141e+05 0.28180e-04
   0.13052e+05 0.21825e-03
   0.29706e+04 0.11508e-02
   0.84146e+03 0.47884e-02
   0.27459e+03 0.17126e-01
   0.99215e+02 0.51160e-01
   0.38694e+02 0.12794e+00
   0.15911e+02 0.22811e+00
   0.67668e+01 0.24690e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.84146e+03 0.11375e-03
   0.27459e+03 0.27554e-03
   0.99215e+02 0.50008e-02
   0.38694e+02 0.22297e-01
   0.15911e+02 0.14027e+00
   0.67668e+01 0.41571e+00
   0.28984e+01 0.82977e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.11246e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.51446e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.21176e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.85017e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.14824e+03 0.50719e-03
   0.34912e+02 0.41794e-02
   0.10894e+02 0.21293e-01
   0.41934e+01 0.62269e-01
   0.17134e+01 0.16415e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.73566e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.31637e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.13242e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.51901e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.52000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.13500e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.52000e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.20000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.15000e+01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.65000e+00 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.14000e+01 0.10000e+01
  })
 ]
 nitrogen: "pc-3": [
  (type: [am=s]
   {exp coef:0} = {
   0.12455e+06 0.26672e-04
   0.18656e+05 0.20684e-03
   0.42451e+04 0.10893e-02
   0.12021e+04 0.45463e-02
   0.39214e+03 0.16237e-01
   0.14158e+03 0.48957e-01
   0.55136e+02 0.12317e+00
   0.22643e+02 0.22425e+00
   0.96566e+01 0.23876e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.12021e+04 0.81439e-04
   0.39214e+03 0.32439e-03
   0.14158e+03 0.43621e-02
   0.55136e+02 0.22838e-01
   0.22643e+02 0.13462e+00
   0.96566e+01 0.42501e+00
   0.41685e+01 0.82517e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.16678e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.74574e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.30516e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.12089e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.21829e+03 0.48281e-03
   0.51488e+02 0.40420e-02
   0.16130e+02 0.20946e-01
   0.61307e+01 0.64757e-01
   0.25052e+01 0.17042e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.10730e+01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.45838e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.18948e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.73359e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.60000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.16500e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.65000e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.25000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.18000e+01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.77000e+00 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.15000e+01 0.10000e+01
  })
 ]
 oxygen: "pc-3": [
  (type: [am=s]
   {exp coef:0} = {
   0.16403e+06 0.26520e-04
   0.24567e+05 0.20574e-03
   0.55910e+04 0.10826e-02
   0.15836e+04 0.45202e-02
   0.51667e+03 0.16132e-01
   0.18656e+03 0.48733e-01
   0.72696e+02 0.12262e+00
   0.29992e+02 0.22209e+00
   0.12899e+02 0.23890e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.15836e+04 0.75682e-04
   0.51667e+03 0.35568e-03
   0.18656e+03 0.43918e-02
   0.72696e+02 0.23820e-01
   0.29992e+02 0.13830e+00
   0.12899e+02 0.43028e+00
   0.56135e+01 0.85179e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.22986e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.99980e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.40746e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.15922e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.27202e+03 0.54881e-03
   0.64243e+02 0.45733e-02
   0.20249e+02 0.23534e-01
   0.76438e+01 0.74362e-01
   0.31232e+01 0.18659e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.13251e+01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.55551e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.22229e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.84010e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.70000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.20000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.80000e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.30000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.21000e+01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.90000e+00 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.16000e+01 0.10000e+01
  })
 ]
 fluorine: "pc-3": [
  (type: [am=s]
   {exp coef:0} = {
   0.21566e+06 0.25377e-04
   0.32299e+05 0.19695e-03
   0.73504e+04 0.10359e-02
   0.20818e+04 0.43300e-02
   0.67909e+03 0.15459e-01
   0.24510e+03 0.46915e-01
   0.95462e+02 0.11877e+00
   0.39422e+02 0.21727e+00
   0.17018e+02 0.23687e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.20818e+04 0.65619e-04
   0.67909e+03 0.35364e-03
   0.24510e+03 0.41021e-02
   0.95462e+02 0.23212e-01
   0.39422e+02 0.13371e+00
   0.17018e+02 0.42345e+00
   0.74525e+01 0.86202e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.31329e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.13395e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.54218e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.20904e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.35122e+03 0.55257e-03
   0.82978e+02 0.46211e-02
   0.26267e+02 0.23794e-01
   0.99307e+01 0.76241e-01
   0.40670e+01 0.18912e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.17246e+01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.71976e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.28624e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.10789e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.84000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.26000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.10000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.35000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.26000e+01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.10500e+01 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.17000e+01 0.10000e+01
  })
 ]
 silicon: "pc-3": [
  (type: [am=s]
   {exp coef:0} = {
   0.91848e+06 0.12650e-04
   0.13759e+06 0.98336e-04
   0.31289e+05 0.51783e-03
   0.88507e+04 0.21853e-02
   0.28819e+04 0.79183e-02
   0.10381e+04 0.25222e-01
   0.40397e+03 0.70531e-01
   0.16697e+03 0.16612e+00
   0.72202e+02 0.30560e+00
   0.32334e+02 0.35748e+00
   0.14771e+02 0.19583e+00
   0.59240e+01 0.23686e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.88507e+04 -0.40074e-05
   0.28819e+04 -0.55577e-05
   0.10381e+04 -0.15833e-03
   0.40397e+03 -0.68701e-03
   0.16697e+03 -0.51741e-02
   0.72202e+02 -0.19323e-01
   0.32334e+02 -0.60309e-01
   0.14771e+02 -0.51880e-01
   0.59240e+01 0.17152e+00
   0.26285e+01 0.30338e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.10381e+04 0.93287e-05
   0.40397e+03 0.67519e-04
   0.16697e+03 0.40170e-03
   0.72202e+02 0.18138e-02
   0.32334e+02 0.55784e-02
   0.14771e+02 0.69224e-02
   0.59240e+01 -0.26192e-01
   0.26285e+01 -0.12508e+00
   0.11360e+01 -0.17545e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.35611e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.16384e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.68062e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.25529e+04 0.10925e-03
   0.60606e+03 0.95808e-03
   0.19555e+03 0.54477e-02
   0.72844e+02 0.23607e-01
   0.30401e+02 0.72280e-01
   0.13565e+02 0.17561e+00
   0.62479e+01 0.30405e+00
   0.28977e+01 0.35739e+00
   0.13321e+01 0.23612e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.60606e+03 0.62893e-05
   0.19555e+03 -0.38321e-05
   0.72844e+02 0.10549e-03
   0.30401e+02 -0.41779e-03
   0.13565e+02 -0.51137e-03
   0.62479e+01 -0.70295e-02
   0.28977e+01 -0.43975e-02
   0.13321e+01 0.51784e-02
   0.58716e+00 0.13923e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.26362e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.10828e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.41189e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.66600e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.17500e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.52000e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.19000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.11500e+01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.38000e+00 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.65000e+00 0.10000e+01
  })
 ]
 phosphorus: "pc-3": [
  (type: [am=s]
   {exp coef:0} = {
   0.10637e+07 0.12509e-04
   0.16000e+06 0.96671e-04
   0.36513e+05 0.50682e-03
   0.10359e+05 0.21310e-02
   0.33828e+04 0.76925e-02
   0.12223e+04 0.24421e-01
   0.47730e+03 0.68122e-01
   0.19809e+03 0.16069e+00
   0.85994e+02 0.29867e+00
   0.38627e+02 0.35878e+00
   0.17688e+02 0.20616e+00
   0.72551e+01 0.27386e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.10359e+05 -0.34502e-05
   0.33828e+04 -0.53427e-05
   0.12223e+04 -0.13814e-03
   0.47730e+03 -0.60882e-03
   0.19809e+03 -0.45064e-02
   0.85994e+02 -0.17071e-01
   0.38627e+02 -0.53954e-01
   0.17688e+02 -0.51494e-01
   0.72551e+01 0.13758e+00
   0.32699e+01 0.27525e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.12223e+04 0.15801e-04
   0.47730e+03 0.11353e-03
   0.19809e+03 0.67329e-03
   0.85994e+02 0.30314e-02
   0.38627e+02 0.92292e-02
   0.17688e+02 0.11936e-01
   0.72551e+01 -0.35725e-01
   0.32699e+01 -0.15875e+00
   0.14313e+01 -0.21236e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.47047e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.21289e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.87742e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.27622e+04 0.12618e-03
   0.65478e+03 0.11048e-02
   0.21258e+03 0.61483e-02
   0.79895e+02 0.26307e-01
   0.33366e+02 0.79866e-01
   0.14986e+02 0.18840e+00
   0.69680e+01 0.31362e+00
   0.32818e+01 0.35326e+00
   0.15247e+01 0.21366e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.65478e+03 0.59592e-05
   0.21258e+03 -0.68086e-05
   0.79895e+02 0.74513e-04
   0.33366e+02 -0.60664e-03
   0.14986e+02 -0.12604e-02
   0.69680e+01 -0.94719e-02
   0.32818e+01 -0.44014e-02
   0.15247e+01 0.12466e-01
   0.66924e+00 0.21343e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.29929e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.12811e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.50992e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.77100e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.20300e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.60000e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.22000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.13400e+01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.45000e+00 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.72000e+00 0.10000e+01
  })
 ]
 sulfur: "pc-3": [
  (type: [am=s]
   {exp coef:0} = {
   0.12504e+07 0.12023e-04
   0.18808e+06 0.92935e-04
   0.42918e+05 0.48720e-03
   0.12179e+05 0.20479e-02
   0.39787e+04 0.73897e-02
   0.14381e+04 0.23481e-01
   0.56167e+03 0.65685e-01
   0.23311e+03 0.15597e+00
   0.10122e+03 0.29322e+00
   0.45493e+02 0.36011e+00
   0.20847e+02 0.21506e+00
   0.86492e+01 0.30782e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.12179e+05 -0.30383e-05
   0.39787e+04 -0.46456e-05
   0.14381e+04 -0.12316e-03
   0.56167e+03 -0.54723e-03
   0.23311e+03 -0.40702e-02
   0.10122e+03 -0.15652e-01
   0.45493e+02 -0.50309e-01
   0.20847e+02 -0.51517e-01
   0.86492e+01 0.11823e+00
   0.39456e+01 0.25628e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.14381e+04 0.19556e-04
   0.56167e+03 0.14386e-03
   0.23311e+03 0.84419e-03
   0.10122e+03 0.38621e-02
   0.45493e+02 0.11813e-01
   0.20847e+02 0.16114e-01
   0.86492e+01 -0.41492e-01
   0.39456e+01 -0.18517e+00
   0.17472e+01 -0.23963e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.59953e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.27127e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.11080e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.32858e+04 0.12062e-03
   0.77893e+03 0.10587e-02
   0.25276e+03 0.59191e-02
   0.95100e+02 0.25405e-01
   0.39820e+02 0.77859e-01
   0.17925e+02 0.18578e+00
   0.83699e+01 0.31347e+00
   0.39655e+01 0.35718e+00
   0.18540e+01 0.21179e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.77893e+03 0.42397e-05
   0.25276e+03 -0.74333e-05
   0.95100e+02 0.27726e-04
   0.39820e+02 -0.65028e-03
   0.17925e+02 -0.18933e-02
   0.83699e+01 -0.10191e-01
   0.39655e+01 -0.76291e-02
   0.18540e+01 0.21032e-01
   0.81971e+00 0.24347e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.36117e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.15097e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.59620e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.87600e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.23000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.68000e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.25000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.15300e+01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.51000e+00 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.79000e+00 0.10000e+01
  })
 ]
 chlorine: "pc-3": [
  (type: [am=s]
   {exp coef:0} = {
   0.14611e+07 0.11534e-04
   0.21959e+06 0.89235e-04
   0.50085e+05 0.46811e-03
   0.14206e+05 0.19692e-02
   0.46389e+04 0.71112e-02
   0.16763e+04 0.22625e-01
   0.65451e+03 0.63488e-01
   0.27153e+03 0.15173e+00
   0.11787e+03 0.28826e+00
   0.52984e+02 0.36113e+00
   0.24292e+02 0.22303e+00
   0.10184e+02 0.34031e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.14206e+05 -0.27093e-05
   0.46389e+04 -0.43191e-05
   0.16763e+04 -0.10907e-03
   0.65451e+03 -0.48853e-03
   0.27153e+03 -0.36327e-02
   0.11787e+03 -0.14142e-01
   0.52984e+02 -0.46167e-01
   0.24292e+02 -0.50107e-01
   0.10184e+02 0.99999e-01
   0.46928e+01 0.23750e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.46389e+04 0.28740e-05
   0.16763e+04 0.24949e-04
   0.65451e+03 0.18272e-03
   0.27153e+03 0.10821e-02
   0.11787e+03 0.49846e-02
   0.52984e+02 0.15414e-01
   0.24292e+02 0.21774e-01
   0.10184e+02 -0.48881e-01
   0.46928e+01 -0.21808e+00
   0.20974e+01 -0.27412e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.74867e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.33613e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.13573e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.38457e+04 0.11653e-03
   0.91123e+03 0.10250e-02
   0.29564e+03 0.57481e-02
   0.11140e+03 0.24700e-01
   0.46767e+02 0.76263e-01
   0.21106e+02 0.18343e+00
   0.99058e+01 0.31219e+00
   0.47347e+01 0.35836e+00
   0.22364e+01 0.21176e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.91123e+03 0.35761e-05
   0.29564e+03 -0.77768e-05
   0.11140e+03 0.67666e-05
   0.46767e+02 -0.69394e-03
   0.21106e+02 -0.22563e-02
   0.99058e+01 -0.11018e-01
   0.47347e+01 -0.93663e-02
   0.22364e+01 0.25171e-01
   0.10071e+01 0.25574e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.44369e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.18488e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.73268e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.98100e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.25800e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.76000e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.28000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.17200e+01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.57000e+00 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.86000e+00 0.10000e+01
  })
 ]
)
mpqc-2.3.1/lib/basis/pc-4-aug.kv0000644001335200001440000006770710170364332015600 0ustar  cljanssusersbasis: (
 hydrogen: "pc-4-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.30797e+04 0.23473e-04
   0.46152e+03 0.18245e-03
   0.10506e+03 0.95933e-03
   0.29764e+02 0.40461e-02
   0.97183e+01 0.14607e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.35179e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.13770e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.56831e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.24341e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.10505e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.44198e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.30000e+02 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.66000e+01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.21000e+01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.95000e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.45000e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.15000e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.21000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.70000e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.30000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.25000e+01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.90000e+00 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.32000e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.17131e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.51393e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.68524e-01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.85656e-01 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.10279e+00 0.10000e+01
  })
 ]
 carbon: "pc-4-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.52778e+06 0.29660e-05
   0.79105e+05 0.23134e-04
   0.18006e+05 0.12091e-03
   0.51008e+04 0.51430e-03
   0.16647e+04 0.18471e-02
   0.60166e+03 0.60209e-02
   0.23540e+03 0.17055e-01
   0.98263e+02 0.44034e-01
   0.43269e+02 0.89625e-01
   0.19858e+02 0.14845e+00
   0.95692e+01 0.69092e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.16647e+04 0.16830e-04
   0.60166e+03 0.98080e-05
   0.23540e+03 0.68920e-03
   0.98263e+02 0.26428e-02
   0.43269e+02 0.19725e-01
   0.19858e+02 0.66280e-01
   0.95692e+01 0.26732e+00
   0.49373e+01 0.33642e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.26687e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.14674e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.63863e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.30240e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.14116e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.63749e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.38221e+03 0.97576e-04
   0.90489e+02 0.85864e-03
   0.28871e+02 0.47882e-02
   0.10385e+02 0.20388e-01
   0.44972e+01 0.50005e-01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.20274e+01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.95154e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.44815e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.20721e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.94870e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.40843e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.84000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.30000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.12000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.55000e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.25000e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.10000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.21000e+01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.90000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.40000e+00 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.21000e+01 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.90000e+00 0.10000e+01
  })
  (type: [(am=h puream=1)]
   {exp coef:0} = {
   0.18500e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.26452e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.16207e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.48622e-01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.64830e-01 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.81037e-01 0.10000e+01
  })
  (type: [(am=h puream=1)]
   {exp coef:0} = {
   0.97244e-01 0.10000e+01
  })
 ]
 nitrogen: "pc-4-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.89476e+06 0.22632e-05
   0.13483e+06 0.17541e-04
   0.30808e+05 0.91168e-04
   0.87515e+04 0.38740e-03
   0.28620e+04 0.13870e-02
   0.10353e+04 0.45503e-02
   0.40473e+03 0.13009e-01
   0.16833e+03 0.34696e-01
   0.73695e+02 0.74804e-01
   0.33753e+02 0.13457e+00
   0.16157e+02 0.11672e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.28620e+04 0.13703e-04
   0.10353e+04 -0.14862e-04
   0.40473e+03 0.48102e-03
   0.16833e+03 0.15384e-02
   0.73695e+02 0.13555e-01
   0.33753e+02 0.47311e-01
   0.16157e+02 0.20160e+00
   0.79688e+01 0.40713e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.39521e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.19454e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.92929e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.44085e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.20340e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.91226e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.56623e+03 0.92433e-04
   0.13410e+03 0.80898e-03
   0.43013e+02 0.45463e-02
   0.15612e+02 0.19622e-01
   0.66427e+01 0.51754e-01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.29748e+01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.13885e+01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.65012e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.30028e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.13620e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.57845e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.12800e+02 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.44000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.17500e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.80000e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.37000e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.15000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.23000e+01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.10000e+01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.45000e+00 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.25500e+01 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.11000e+01 0.10000e+01
  })
  (type: [(am=h puream=1)]
   {exp coef:0} = {
   0.19500e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.37542e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.22684e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.68053e-01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.90737e-01 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.11342e+00 0.10000e+01
  })
  (type: [(am=h puream=1)]
   {exp coef:0} = {
   0.13611e+00 0.10000e+01
  })
 ]
 oxygen: "pc-4-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.12597e+07 0.20683e-05
   0.19011e+06 0.15946e-04
   0.43449e+05 0.83352e-04
   0.12342e+05 0.35168e-03
   0.40350e+04 0.12720e-02
   0.14597e+04 0.41256e-02
   0.57066e+03 0.11983e-01
   0.23750e+03 0.31496e-01
   0.10411e+03 0.70151e-01
   0.47581e+02 0.12667e+00
   0.22546e+02 0.12061e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.40350e+04 0.62153e-05
   0.14597e+04 0.27247e-04
   0.57066e+03 0.33552e-03
   0.23750e+03 0.17960e-02
   0.10411e+03 0.11237e-01
   0.47581e+02 0.46776e-01
   0.22546e+02 0.19054e+00
   0.11093e+02 0.40519e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.55409e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.27794e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.12837e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.59649e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.27057e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.12028e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.70861e+03 0.10433e-03
   0.16786e+03 0.91174e-03
   0.53967e+02 0.50886e-02
   0.19807e+02 0.21544e-01
   0.83832e+01 0.58879e-01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.37447e+01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.17322e+01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.79977e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.36323e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.15963e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.65664e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.18200e+02 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.60000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.24000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.11000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.50000e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.20000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.26000e+01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.11500e+01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.50000e+00 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.30500e+01 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.13000e+01 0.10000e+01
  })
  (type: [(am=h puream=1)]
   {exp coef:0} = {
   0.20500e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.49094e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.24967e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.74902e-01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.99870e-01 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.12484e+00 0.10000e+01
  })
  (type: [(am=h puream=1)]
   {exp coef:0} = {
   0.14980e+00 0.10000e+01
  })
 ]
 fluorine: "pc-4-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.18560e+07 0.17171e-05
   0.28007e+06 0.13237e-04
   0.64078e+05 0.69031e-04
   0.18216e+05 0.29141e-03
   0.59578e+04 0.10528e-02
   0.21550e+04 0.34267e-02
   0.84196e+03 0.99773e-02
   0.34982e+03 0.26593e-01
   0.15279e+03 0.60475e-01
   0.69367e+02 0.11449e+00
   0.32574e+02 0.11554e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.59578e+04 0.52091e-05
   0.21550e+04 0.14902e-04
   0.84196e+03 0.25857e-03
   0.34982e+03 0.12838e-02
   0.15279e+03 0.87364e-02
   0.69367e+02 0.36990e-01
   0.32574e+02 0.16180e+00
   0.15889e+02 0.37507e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.78651e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.39199e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.17861e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.82065e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.36937e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.16198e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.91789e+03 0.10430e-03
   0.21741e+03 0.91436e-03
   0.69939e+02 0.51142e-02
   0.25831e+02 0.21545e-01
   0.10969e+02 0.59682e-01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.49215e+01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.22839e+01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.10579e+01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.48135e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.20902e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.85556e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.25500e+02 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.80000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.32000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.14500e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.65000e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.25000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.31000e+01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.13500e+01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.60000e+00 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.36000e+01 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.15500e+01 0.10000e+01
  })
  (type: [(am=h puream=1)]
   {exp coef:0} = {
   0.21500e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.65313e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.32408e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.97223e-01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.12963e+00 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.16204e+00 0.10000e+01
  })
  (type: [(am=h puream=1)]
   {exp coef:0} = {
   0.19445e+00 0.10000e+01
  })
 ]
 silicon: "pc-4-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.71901e+06 0.12134e-04
   0.16999e+06 0.60969e-04
   0.49400e+05 0.25124e-03
   0.16385e+05 0.90088e-03
   0.59854e+04 0.29039e-02
   0.23541e+04 0.85852e-02
   0.98140e+03 0.23421e-01
   0.42890e+03 0.58422e-01
   0.19454e+03 0.12977e+00
   0.90777e+02 0.24037e+00
   0.43715e+02 0.32480e+00
   0.21491e+02 0.26684e+00
   0.10669e+02 0.91324e-01
   0.48882e+01 0.53424e-02
  })
  (type: [am=s]
   {exp coef:0} = {
   0.23541e+04 0.42175e-05
   0.98140e+03 0.20469e-04
   0.42890e+03 0.14261e-03
   0.19454e+03 0.63795e-03
   0.90777e+02 0.28664e-02
   0.43715e+02 0.75695e-02
   0.21491e+02 0.15473e-01
   0.10669e+02 -0.15913e-02
   0.48882e+01 -0.46344e-01
   0.23361e+01 -0.60218e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.23541e+04 -0.57997e-04
   0.98140e+03 -0.37736e-03
   0.42890e+03 -0.21933e-02
   0.19454e+03 -0.10675e-01
   0.90777e+02 -0.45499e-01
   0.43715e+02 -0.12587e+00
   0.21491e+02 -0.25051e+00
   0.10669e+02 0.10433e-01
   0.48882e+01 0.86160e+00
   0.23361e+01 0.14367e+01
   0.10967e+01 0.76721e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.42312e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.24276e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.11703e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.52861e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.64533e+04 0.21653e-04
   0.15339e+04 0.19162e-03
   0.49838e+03 0.11143e-02
   0.18898e+03 0.50830e-02
   0.77887e+02 0.19269e-01
   0.35514e+02 0.53091e-01
   0.17016e+02 0.12639e+00
   0.84977e+01 0.22312e+00
   0.43544e+01 0.29854e+00
   0.22575e+01 0.28651e+00
   0.11597e+01 0.17168e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.18898e+03 0.19921e-04
   0.77887e+02 -0.38970e-04
   0.35514e+02 0.63327e-04
   0.17016e+02 -0.14057e-02
   0.84977e+01 -0.12080e-02
   0.43544e+01 -0.11390e-01
   0.22575e+01 0.46079e-02
   0.11597e+01 -0.57688e-03
   0.59343e+00 0.13174e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.29012e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.13825e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.64594e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.28354e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.19520e+02 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.55800e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.19200e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.69000e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.29900e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.12500e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.26400e+01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.62000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.26000e+00 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.13500e+01 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.45000e+00 0.10000e+01
  })
  (type: [(am=h puream=1)]
   {exp coef:0} = {
   0.78000e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.21897e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.11442e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.34326e-01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.45768e-01 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.57211e-01 0.10000e+01
  })
  (type: [(am=h puream=1)]
   {exp coef:0} = {
   0.68653e-01 0.10000e+01
  })
 ]
 phosphorus: "pc-4-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.82213e+06 0.12207e-04
   0.19425e+06 0.61440e-04
   0.56424e+05 0.25322e-03
   0.18716e+05 0.90752e-03
   0.68393e+04 0.29230e-02
   0.26931e+04 0.86138e-02
   0.11265e+04 0.23329e-01
   0.49521e+03 0.57641e-01
   0.22638e+03 0.12694e+00
   0.10662e+03 0.23408e+00
   0.51905e+02 0.31805e+00
   0.25851e+02 0.27002e+00
   0.13022e+02 0.10197e+00
   0.60568e+01 0.80899e-02
  })
  (type: [am=s]
   {exp coef:0} = {
   0.26931e+04 0.36778e-05
   0.11265e+04 0.16467e-04
   0.49521e+03 0.11861e-03
   0.22638e+03 0.50936e-03
   0.10662e+03 0.22939e-02
   0.51905e+02 0.59503e-02
   0.25851e+02 0.12532e-01
   0.13022e+02 0.34088e-03
   0.60568e+01 -0.33461e-01
   0.29574e+01 -0.50380e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.26931e+04 -0.75718e-04
   0.11265e+04 -0.48033e-03
   0.49521e+03 -0.27731e-02
   0.22638e+03 -0.13224e-01
   0.10662e+03 -0.55695e-01
   0.51905e+02 -0.15313e+00
   0.25851e+02 -0.31055e+00
   0.13022e+02 -0.34248e-01
   0.60568e+01 0.97684e+00
   0.29574e+01 0.18179e+01
   0.14078e+01 0.10730e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.57187e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.31078e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.14947e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.68313e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.77486e+04 0.20870e-04
   0.18336e+04 0.18596e-03
   0.59555e+03 0.10799e-02
   0.22661e+03 0.48946e-02
   0.94191e+02 0.18320e-01
   0.43332e+02 0.50669e-01
   0.20907e+02 0.12156e+00
   0.10502e+02 0.21931e+00
   0.54255e+01 0.29640e+00
   0.28818e+01 0.28179e+00
   0.15284e+01 0.17853e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.22661e+03 0.15973e-04
   0.94191e+02 -0.47396e-04
   0.20907e+02 -0.15832e-02
   0.10502e+02 -0.18117e-02
   0.54255e+01 -0.13465e-01
   0.28818e+01 0.61503e-02
   0.15284e+01 -0.71444e-02
   0.81081e+00 0.14315e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.39028e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.18645e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.87567e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.38673e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.21230e+02 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.60700e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.20900e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.75000e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.32500e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.13500e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.31200e+01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.73000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.30000e+00 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.15500e+01 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.52000e+00 0.10000e+01
  })
  (type: [(am=h puream=1)]
   {exp coef:0} = {
   0.87000e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.28607e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.15693e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.47080e-01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.62774e-01 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.78467e-01 0.10000e+01
  })
  (type: [(am=h puream=1)]
   {exp coef:0} = {
   0.94161e-01 0.10000e+01
  })
 ]
 sulfur: "pc-4-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.98389e+06 0.11563e-04
   0.22977e+06 0.59017e-04
   0.66276e+05 0.24474e-03
   0.21884e+05 0.88159e-03
   0.79696e+04 0.28494e-02
   0.31299e+04 0.84273e-02
   0.13052e+04 0.22951e-01
   0.57170e+03 0.57038e-01
   0.26058e+03 0.12616e+00
   0.12248e+03 0.23373e+00
   0.59518e+02 0.31883e+00
   0.29627e+02 0.27098e+00
   0.14943e+02 0.10217e+00
   0.70479e+01 0.81326e-02
  })
  (type: [am=s]
   {exp coef:0} = {
   0.31299e+04 0.34121e-05
   0.13052e+04 0.15187e-04
   0.57170e+03 0.11093e-03
   0.26058e+03 0.47967e-03
   0.12248e+03 0.21682e-02
   0.59518e+02 0.56908e-02
   0.29627e+02 0.11915e-01
   0.14943e+02 0.27168e-03
   0.70479e+01 -0.30365e-01
   0.35040e+01 -0.47588e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.31299e+04 -0.84316e-04
   0.13052e+04 -0.54837e-03
   0.57170e+03 -0.31574e-02
   0.26058e+03 -0.15292e-01
   0.12248e+03 -0.64288e-01
   0.59518e+02 -0.17969e+00
   0.29627e+02 -0.36055e+00
   0.14943e+02 -0.42524e-01
   0.70479e+01 0.11075e+01
   0.35040e+01 0.20784e+01
   0.16997e+01 0.12396e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.73101e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.37948e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.18185e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.83961e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.93414e+04 0.19493e-04
   0.22086e+04 0.17432e-03
   0.71627e+03 0.10161e-02
   0.27251e+03 0.46172e-02
   0.11377e+03 0.17163e-01
   0.52571e+02 0.48132e-01
   0.25397e+02 0.11704e+00
   0.12770e+02 0.21602e+00
   0.66224e+01 0.29528e+00
   0.35388e+01 0.28825e+00
   0.18756e+01 0.17982e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.27251e+03 0.10626e-04
   0.11377e+03 -0.50176e-04
   0.52571e+02 -0.78047e-04
   0.25397e+02 -0.16188e-02
   0.12770e+02 -0.26551e-02
   0.66224e+01 -0.13777e-01
   0.35388e+01 0.24246e-02
   0.18756e+01 0.58572e-03
   0.99018e+00 0.16518e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.47723e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.22692e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.10473e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.45303e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.22930e+02 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.65500e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.22600e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.81000e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.35100e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.14600e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.35900e+01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.84000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.35000e+00 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.17600e+01 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.59000e+00 0.10000e+01
  })
  (type: [(am=h puream=1)]
   {exp coef:0} = {
   0.95000e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.35487e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.18036e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.54107e-01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.72142e-01 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.90178e-01 0.10000e+01
  })
  (type: [(am=h puream=1)]
   {exp coef:0} = {
   0.10821e+00 0.10000e+01
  })
 ]
 chlorine: "pc-4-aug": [
  (type: [am=s]
   {exp coef:0} = {
   0.11411e+07 0.11243e-04
   0.26443e+06 0.58000e-04
   0.75791e+05 0.24215e-03
   0.24925e+05 0.87550e-03
   0.90526e+04 0.28376e-02
   0.35481e+04 0.84086e-02
   0.14780e+04 0.22906e-01
   0.64735e+03 0.56895e-01
   0.29533e+03 0.12569e+00
   0.13898e+03 0.23327e+00
   0.67549e+02 0.31894e+00
   0.33661e+02 0.27117e+00
   0.17027e+02 0.10247e+00
   0.81504e+01 0.83067e-02
  })
  (type: [am=s]
   {exp coef:0} = {
   0.35481e+04 0.58169e-05
   0.14780e+04 0.26634e-04
   0.64735e+03 0.19172e-03
   0.29533e+03 0.83597e-03
   0.13898e+03 0.37502e-02
   0.67549e+02 0.99495e-02
   0.33661e+02 0.20640e-01
   0.17027e+02 0.52063e-03
   0.81504e+01 -0.50048e-01
   0.41319e+01 -0.83332e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.35481e+04 -0.58469e-04
   0.14780e+04 -0.37803e-03
   0.64735e+03 -0.21881e-02
   0.29533e+03 -0.10582e-01
   0.13898e+03 -0.44410e-01
   0.67549e+02 -0.12491e+00
   0.33661e+02 -0.24877e+00
   0.17027e+02 -0.29947e-01
   0.81504e+01 0.72881e+00
   0.41319e+01 0.13743e+01
   0.20457e+01 0.78685e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.94029e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.46901e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.22219e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.10220e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.11035e+05 0.18514e-04
   0.26115e+04 0.16527e-03
   0.84802e+03 0.96233e-03
   0.32300e+03 0.43777e-02
   0.13533e+03 0.16218e-01
   0.62684e+02 0.46104e-01
   0.30298e+02 0.11348e+00
   0.15240e+02 0.21353e+00
   0.79259e+01 0.29438e+00
   0.42853e+01 0.28778e+00
   0.23043e+01 0.18269e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.32300e+03 0.92007e-05
   0.13533e+03 -0.51118e-04
   0.62684e+02 -0.10597e-03
   0.30298e+02 -0.16689e-02
   0.15240e+02 -0.30998e-02
   0.79259e+01 -0.14628e-01
   0.42853e+01 0.12345e-02
   0.23043e+01 0.15315e-02
   0.12357e+01 0.16993e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.60021e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.28739e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.13185e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.56970e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.24630e+02 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.70400e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.24300e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.87000e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.37700e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.15700e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.40600e+01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.95000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.39000e+00 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.19700e+01 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.66000e+00 0.10000e+01
  })
  (type: [(am=h puream=1)]
   {exp coef:0} = {
   0.10400e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.43046e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.22657e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.67972e-01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.90629e-01 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.11329e+00 0.10000e+01
  })
  (type: [(am=h puream=1)]
   {exp coef:0} = {
   0.13594e+00 0.10000e+01
  })
 ]
)
mpqc-2.3.1/lib/basis/pc-4.kv0000644001335200001440000006001610170364332015010 0ustar  cljanssusersbasis: (
 hydrogen: "pc-4": [
  (type: [am=s]
   {exp coef:0} = {
   0.30797e+04 0.23473e-04
   0.46152e+03 0.18245e-03
   0.10506e+03 0.95933e-03
   0.29764e+02 0.40461e-02
   0.97183e+01 0.14607e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.35179e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.13770e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.56831e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.24341e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.10505e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.44198e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.30000e+02 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.66000e+01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.21000e+01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.95000e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.45000e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.15000e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.21000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.70000e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.30000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.25000e+01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.90000e+00 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.32000e+01 0.10000e+01
  })
 ]
 carbon: "pc-4": [
  (type: [am=s]
   {exp coef:0} = {
   0.52778e+06 0.29660e-05
   0.79105e+05 0.23134e-04
   0.18006e+05 0.12091e-03
   0.51008e+04 0.51430e-03
   0.16647e+04 0.18471e-02
   0.60166e+03 0.60209e-02
   0.23540e+03 0.17055e-01
   0.98263e+02 0.44034e-01
   0.43269e+02 0.89625e-01
   0.19858e+02 0.14845e+00
   0.95692e+01 0.69092e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.16647e+04 0.16830e-04
   0.60166e+03 0.98080e-05
   0.23540e+03 0.68920e-03
   0.98263e+02 0.26428e-02
   0.43269e+02 0.19725e-01
   0.19858e+02 0.66280e-01
   0.95692e+01 0.26732e+00
   0.49373e+01 0.33642e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.26687e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.14674e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.63863e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.30240e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.14116e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.63749e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.38221e+03 0.97576e-04
   0.90489e+02 0.85864e-03
   0.28871e+02 0.47882e-02
   0.10385e+02 0.20388e-01
   0.44972e+01 0.50005e-01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.20274e+01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.95154e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.44815e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.20721e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.94870e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.40843e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.84000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.30000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.12000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.55000e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.25000e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.10000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.21000e+01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.90000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.40000e+00 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.21000e+01 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.90000e+00 0.10000e+01
  })
  (type: [(am=h puream=1)]
   {exp coef:0} = {
   0.18500e+01 0.10000e+01
  })
 ]
 nitrogen: "pc-4": [
  (type: [am=s]
   {exp coef:0} = {
   0.89476e+06 0.22632e-05
   0.13483e+06 0.17541e-04
   0.30808e+05 0.91168e-04
   0.87515e+04 0.38740e-03
   0.28620e+04 0.13870e-02
   0.10353e+04 0.45503e-02
   0.40473e+03 0.13009e-01
   0.16833e+03 0.34696e-01
   0.73695e+02 0.74804e-01
   0.33753e+02 0.13457e+00
   0.16157e+02 0.11672e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.28620e+04 0.13703e-04
   0.10353e+04 -0.14862e-04
   0.40473e+03 0.48102e-03
   0.16833e+03 0.15384e-02
   0.73695e+02 0.13555e-01
   0.33753e+02 0.47311e-01
   0.16157e+02 0.20160e+00
   0.79688e+01 0.40713e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.39521e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.19454e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.92929e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.44085e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.20340e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.91226e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.56623e+03 0.92433e-04
   0.13410e+03 0.80898e-03
   0.43013e+02 0.45463e-02
   0.15612e+02 0.19622e-01
   0.66427e+01 0.51754e-01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.29748e+01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.13885e+01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.65012e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.30028e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.13620e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.57845e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.12800e+02 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.44000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.17500e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.80000e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.37000e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.15000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.23000e+01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.10000e+01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.45000e+00 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.25500e+01 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.11000e+01 0.10000e+01
  })
  (type: [(am=h puream=1)]
   {exp coef:0} = {
   0.19500e+01 0.10000e+01
  })
 ]
 oxygen: "pc-4": [
  (type: [am=s]
   {exp coef:0} = {
   0.12597e+07 0.20683e-05
   0.19011e+06 0.15946e-04
   0.43449e+05 0.83352e-04
   0.12342e+05 0.35168e-03
   0.40350e+04 0.12720e-02
   0.14597e+04 0.41256e-02
   0.57066e+03 0.11983e-01
   0.23750e+03 0.31496e-01
   0.10411e+03 0.70151e-01
   0.47581e+02 0.12667e+00
   0.22546e+02 0.12061e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.40350e+04 0.62153e-05
   0.14597e+04 0.27247e-04
   0.57066e+03 0.33552e-03
   0.23750e+03 0.17960e-02
   0.10411e+03 0.11237e-01
   0.47581e+02 0.46776e-01
   0.22546e+02 0.19054e+00
   0.11093e+02 0.40519e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.55409e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.27794e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.12837e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.59649e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.27057e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.12028e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.70861e+03 0.10433e-03
   0.16786e+03 0.91174e-03
   0.53967e+02 0.50886e-02
   0.19807e+02 0.21544e-01
   0.83832e+01 0.58879e-01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.37447e+01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.17322e+01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.79977e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.36323e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.15963e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.65664e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.18200e+02 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.60000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.24000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.11000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.50000e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.20000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.26000e+01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.11500e+01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.50000e+00 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.30500e+01 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.13000e+01 0.10000e+01
  })
  (type: [(am=h puream=1)]
   {exp coef:0} = {
   0.20500e+01 0.10000e+01
  })
 ]
 fluorine: "pc-4": [
  (type: [am=s]
   {exp coef:0} = {
   0.18560e+07 0.17171e-05
   0.28007e+06 0.13237e-04
   0.64078e+05 0.69031e-04
   0.18216e+05 0.29141e-03
   0.59578e+04 0.10528e-02
   0.21550e+04 0.34267e-02
   0.84196e+03 0.99773e-02
   0.34982e+03 0.26593e-01
   0.15279e+03 0.60475e-01
   0.69367e+02 0.11449e+00
   0.32574e+02 0.11554e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.59578e+04 0.52091e-05
   0.21550e+04 0.14902e-04
   0.84196e+03 0.25857e-03
   0.34982e+03 0.12838e-02
   0.15279e+03 0.87364e-02
   0.69367e+02 0.36990e-01
   0.32574e+02 0.16180e+00
   0.15889e+02 0.37507e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.78651e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.39199e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.17861e+01 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.82065e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.36937e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.16198e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.91789e+03 0.10430e-03
   0.21741e+03 0.91436e-03
   0.69939e+02 0.51142e-02
   0.25831e+02 0.21545e-01
   0.10969e+02 0.59682e-01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.49215e+01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.22839e+01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.10579e+01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.48135e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.20902e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.85556e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.25500e+02 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.80000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.32000e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.14500e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.65000e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.25000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.31000e+01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.13500e+01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.60000e+00 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.36000e+01 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.15500e+01 0.10000e+01
  })
  (type: [(am=h puream=1)]
   {exp coef:0} = {
   0.21500e+01 0.10000e+01
  })
 ]
 silicon: "pc-4": [
  (type: [am=s]
   {exp coef:0} = {
   0.71901e+06 0.12134e-04
   0.16999e+06 0.60969e-04
   0.49400e+05 0.25124e-03
   0.16385e+05 0.90088e-03
   0.59854e+04 0.29039e-02
   0.23541e+04 0.85852e-02
   0.98140e+03 0.23421e-01
   0.42890e+03 0.58422e-01
   0.19454e+03 0.12977e+00
   0.90777e+02 0.24037e+00
   0.43715e+02 0.32480e+00
   0.21491e+02 0.26684e+00
   0.10669e+02 0.91324e-01
   0.48882e+01 0.53424e-02
  })
  (type: [am=s]
   {exp coef:0} = {
   0.23541e+04 0.42175e-05
   0.98140e+03 0.20469e-04
   0.42890e+03 0.14261e-03
   0.19454e+03 0.63795e-03
   0.90777e+02 0.28664e-02
   0.43715e+02 0.75695e-02
   0.21491e+02 0.15473e-01
   0.10669e+02 -0.15913e-02
   0.48882e+01 -0.46344e-01
   0.23361e+01 -0.60218e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.23541e+04 -0.57997e-04
   0.98140e+03 -0.37736e-03
   0.42890e+03 -0.21933e-02
   0.19454e+03 -0.10675e-01
   0.90777e+02 -0.45499e-01
   0.43715e+02 -0.12587e+00
   0.21491e+02 -0.25051e+00
   0.10669e+02 0.10433e-01
   0.48882e+01 0.86160e+00
   0.23361e+01 0.14367e+01
   0.10967e+01 0.76721e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.42312e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.24276e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.11703e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.52861e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.64533e+04 0.21653e-04
   0.15339e+04 0.19162e-03
   0.49838e+03 0.11143e-02
   0.18898e+03 0.50830e-02
   0.77887e+02 0.19269e-01
   0.35514e+02 0.53091e-01
   0.17016e+02 0.12639e+00
   0.84977e+01 0.22312e+00
   0.43544e+01 0.29854e+00
   0.22575e+01 0.28651e+00
   0.11597e+01 0.17168e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.18898e+03 0.19921e-04
   0.77887e+02 -0.38970e-04
   0.35514e+02 0.63327e-04
   0.17016e+02 -0.14057e-02
   0.84977e+01 -0.12080e-02
   0.43544e+01 -0.11390e-01
   0.22575e+01 0.46079e-02
   0.11597e+01 -0.57688e-03
   0.59343e+00 0.13174e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.29012e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.13825e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.64594e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.28354e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.19520e+02 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.55800e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.19200e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.69000e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.29900e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.12500e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.26400e+01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.62000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.26000e+00 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.13500e+01 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.45000e+00 0.10000e+01
  })
  (type: [(am=h puream=1)]
   {exp coef:0} = {
   0.78000e+00 0.10000e+01
  })
 ]
 phosphorus: "pc-4": [
  (type: [am=s]
   {exp coef:0} = {
   0.82213e+06 0.12207e-04
   0.19425e+06 0.61440e-04
   0.56424e+05 0.25322e-03
   0.18716e+05 0.90752e-03
   0.68393e+04 0.29230e-02
   0.26931e+04 0.86138e-02
   0.11265e+04 0.23329e-01
   0.49521e+03 0.57641e-01
   0.22638e+03 0.12694e+00
   0.10662e+03 0.23408e+00
   0.51905e+02 0.31805e+00
   0.25851e+02 0.27002e+00
   0.13022e+02 0.10197e+00
   0.60568e+01 0.80899e-02
  })
  (type: [am=s]
   {exp coef:0} = {
   0.26931e+04 0.36778e-05
   0.11265e+04 0.16467e-04
   0.49521e+03 0.11861e-03
   0.22638e+03 0.50936e-03
   0.10662e+03 0.22939e-02
   0.51905e+02 0.59503e-02
   0.25851e+02 0.12532e-01
   0.13022e+02 0.34088e-03
   0.60568e+01 -0.33461e-01
   0.29574e+01 -0.50380e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.26931e+04 -0.75718e-04
   0.11265e+04 -0.48033e-03
   0.49521e+03 -0.27731e-02
   0.22638e+03 -0.13224e-01
   0.10662e+03 -0.55695e-01
   0.51905e+02 -0.15313e+00
   0.25851e+02 -0.31055e+00
   0.13022e+02 -0.34248e-01
   0.60568e+01 0.97684e+00
   0.29574e+01 0.18179e+01
   0.14078e+01 0.10730e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.57187e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.31078e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.14947e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.68313e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.77486e+04 0.20870e-04
   0.18336e+04 0.18596e-03
   0.59555e+03 0.10799e-02
   0.22661e+03 0.48946e-02
   0.94191e+02 0.18320e-01
   0.43332e+02 0.50669e-01
   0.20907e+02 0.12156e+00
   0.10502e+02 0.21931e+00
   0.54255e+01 0.29640e+00
   0.28818e+01 0.28179e+00
   0.15284e+01 0.17853e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.22661e+03 0.15973e-04
   0.94191e+02 -0.47396e-04
   0.20907e+02 -0.15832e-02
   0.10502e+02 -0.18117e-02
   0.54255e+01 -0.13465e-01
   0.28818e+01 0.61503e-02
   0.15284e+01 -0.71444e-02
   0.81081e+00 0.14315e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.39028e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.18645e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.87567e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.38673e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.21230e+02 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.60700e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.20900e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.75000e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.32500e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.13500e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.31200e+01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.73000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.30000e+00 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.15500e+01 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.52000e+00 0.10000e+01
  })
  (type: [(am=h puream=1)]
   {exp coef:0} = {
   0.87000e+00 0.10000e+01
  })
 ]
 sulfur: "pc-4": [
  (type: [am=s]
   {exp coef:0} = {
   0.98389e+06 0.11563e-04
   0.22977e+06 0.59017e-04
   0.66276e+05 0.24474e-03
   0.21884e+05 0.88159e-03
   0.79696e+04 0.28494e-02
   0.31299e+04 0.84273e-02
   0.13052e+04 0.22951e-01
   0.57170e+03 0.57038e-01
   0.26058e+03 0.12616e+00
   0.12248e+03 0.23373e+00
   0.59518e+02 0.31883e+00
   0.29627e+02 0.27098e+00
   0.14943e+02 0.10217e+00
   0.70479e+01 0.81326e-02
  })
  (type: [am=s]
   {exp coef:0} = {
   0.31299e+04 0.34121e-05
   0.13052e+04 0.15187e-04
   0.57170e+03 0.11093e-03
   0.26058e+03 0.47967e-03
   0.12248e+03 0.21682e-02
   0.59518e+02 0.56908e-02
   0.29627e+02 0.11915e-01
   0.14943e+02 0.27168e-03
   0.70479e+01 -0.30365e-01
   0.35040e+01 -0.47588e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.31299e+04 -0.84316e-04
   0.13052e+04 -0.54837e-03
   0.57170e+03 -0.31574e-02
   0.26058e+03 -0.15292e-01
   0.12248e+03 -0.64288e-01
   0.59518e+02 -0.17969e+00
   0.29627e+02 -0.36055e+00
   0.14943e+02 -0.42524e-01
   0.70479e+01 0.11075e+01
   0.35040e+01 0.20784e+01
   0.16997e+01 0.12396e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.73101e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.37948e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.18185e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.83961e-01 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.93414e+04 0.19493e-04
   0.22086e+04 0.17432e-03
   0.71627e+03 0.10161e-02
   0.27251e+03 0.46172e-02
   0.11377e+03 0.17163e-01
   0.52571e+02 0.48132e-01
   0.25397e+02 0.11704e+00
   0.12770e+02 0.21602e+00
   0.66224e+01 0.29528e+00
   0.35388e+01 0.28825e+00
   0.18756e+01 0.17982e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.27251e+03 0.10626e-04
   0.11377e+03 -0.50176e-04
   0.52571e+02 -0.78047e-04
   0.25397e+02 -0.16188e-02
   0.12770e+02 -0.26551e-02
   0.66224e+01 -0.13777e-01
   0.35388e+01 0.24246e-02
   0.18756e+01 0.58572e-03
   0.99018e+00 0.16518e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.47723e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.22692e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.10473e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.45303e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.22930e+02 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.65500e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.22600e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.81000e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.35100e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.14600e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.35900e+01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.84000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.35000e+00 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.17600e+01 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.59000e+00 0.10000e+01
  })
  (type: [(am=h puream=1)]
   {exp coef:0} = {
   0.95000e+00 0.10000e+01
  })
 ]
 chlorine: "pc-4": [
  (type: [am=s]
   {exp coef:0} = {
   0.11411e+07 0.11243e-04
   0.26443e+06 0.58000e-04
   0.75791e+05 0.24215e-03
   0.24925e+05 0.87550e-03
   0.90526e+04 0.28376e-02
   0.35481e+04 0.84086e-02
   0.14780e+04 0.22906e-01
   0.64735e+03 0.56895e-01
   0.29533e+03 0.12569e+00
   0.13898e+03 0.23327e+00
   0.67549e+02 0.31894e+00
   0.33661e+02 0.27117e+00
   0.17027e+02 0.10247e+00
   0.81504e+01 0.83067e-02
  })
  (type: [am=s]
   {exp coef:0} = {
   0.35481e+04 0.58169e-05
   0.14780e+04 0.26634e-04
   0.64735e+03 0.19172e-03
   0.29533e+03 0.83597e-03
   0.13898e+03 0.37502e-02
   0.67549e+02 0.99495e-02
   0.33661e+02 0.20640e-01
   0.17027e+02 0.52063e-03
   0.81504e+01 -0.50048e-01
   0.41319e+01 -0.83332e-01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.35481e+04 -0.58469e-04
   0.14780e+04 -0.37803e-03
   0.64735e+03 -0.21881e-02
   0.29533e+03 -0.10582e-01
   0.13898e+03 -0.44410e-01
   0.67549e+02 -0.12491e+00
   0.33661e+02 -0.24877e+00
   0.17027e+02 -0.29947e-01
   0.81504e+01 0.72881e+00
   0.41319e+01 0.13743e+01
   0.20457e+01 0.78685e+00
  })
  (type: [am=s]
   {exp coef:0} = {
   0.94029e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.46901e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.22219e+00 0.10000e+01
  })
  (type: [am=s]
   {exp coef:0} = {
   0.10220e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.11035e+05 0.18514e-04
   0.26115e+04 0.16527e-03
   0.84802e+03 0.96233e-03
   0.32300e+03 0.43777e-02
   0.13533e+03 0.16218e-01
   0.62684e+02 0.46104e-01
   0.30298e+02 0.11348e+00
   0.15240e+02 0.21353e+00
   0.79259e+01 0.29438e+00
   0.42853e+01 0.28778e+00
   0.23043e+01 0.18269e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.32300e+03 0.92007e-05
   0.13533e+03 -0.51118e-04
   0.62684e+02 -0.10597e-03
   0.30298e+02 -0.16689e-02
   0.15240e+02 -0.30998e-02
   0.79259e+01 -0.14628e-01
   0.42853e+01 0.12345e-02
   0.23043e+01 0.15315e-02
   0.12357e+01 0.16993e+00
  })
  (type: [am=p]
   {exp coef:0} = {
   0.60021e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.28739e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.13185e+00 0.10000e+01
  })
  (type: [am=p]
   {exp coef:0} = {
   0.56970e-01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.24630e+02 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.70400e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.24300e+01 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.87000e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.37700e+00 0.10000e+01
  })
  (type: [(am=d puream=1)]
   {exp coef:0} = {
   0.15700e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.40600e+01 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.95000e+00 0.10000e+01
  })
  (type: [(am=f puream=1)]
   {exp coef:0} = {
   0.39000e+00 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.19700e+01 0.10000e+01
  })
  (type: [(am=g puream=1)]
   {exp coef:0} = {
   0.66000e+00 0.10000e+01
  })
  (type: [(am=h puream=1)]
   {exp coef:0} = {
   0.10400e+01 0.10000e+01
  })
 ]
)
mpqc-2.3.1/lib/basis/sto-2g.kv0000644001335200001440000002157010043114674015363 0ustar  cljanssusers%BASIS "STO-2G" CARTESIAN
basis:(
%Elements                             References
%--------                             ----------
% H - He: W.J. Hehre, R.F. Stewart and J.A. Pople, J. Chem. Phys. 2657 (1969).
%Li - Ne:
%Na - Ar: W.J. Hehre, R. Ditchfield, R.F. Stewart, J.A. Pople, J. Chem. Phys.
% K - Kr: 52, 2769 (1970).
%
%
% BASIS SET: (2S) -> [1S]
 hydrogen: "STO-2G": [
  (type: [am = s]
   {exp coef:0} = {
            1.309756377      0.43012850
            0.233135974      0.67891353
   })
 ]
%
% BASIS SET: (2S) -> [1S]
 helium: "STO-2G": [
  (type: [am = s]
   {exp coef:0} = {
            2.432879000      0.43012800
            0.433051000      0.67891400
   })
 ]
%
% BASIS SET: (4S,2P) -> [2S,1P]
 lithium: "STO-2G": [
  (type: [am = s]
   {exp coef:0} = {
            6.163845000      0.43012800
            1.097161000      0.67891400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.245916000      0.04947200      0.51154100
            0.062371000      0.96378200      0.61282000
   })
 ]
%
% BASIS SET: (4S,2P) -> [2S,1P]
 beryllium: "STO-2G": [
  (type: [am = s]
   {exp coef:0} = {
           11.535669000      0.43012800
            2.053343000      0.67891400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.508163000      0.04947200      0.51154100
            0.128884000      0.96378200      0.61282000
   })
 ]
%
% BASIS SET: (4S,2P) -> [2S,1P]
 boron: "STO-2G": [
  (type: [am = s]
   {exp coef:0} = {
           18.656873000      0.43012800
            3.320914000      0.67891400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.864550000      0.04947200      0.51154100
            0.219273000      0.96378200      0.61282000
   })
 ]
%
% BASIS SET: (4S,2P) -> [2S,1P]
 carbon: "STO-2G": [
  (type: [am = s]
   {exp coef:0} = {
           27.385033030      0.43012850
            4.874522052      0.67891353
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.136748189      0.04947177      0.51154071
            0.288309360      0.96378241      0.61281990
   })
 ]
%
% BASIS SET: (4S,2P) -> [2S,1P]
 nitrogen: "STO-2G": [
  (type: [am = s]
   {exp coef:0} = {
           37.896475000      0.43012800
            6.745554000      0.67891400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.461089000      0.04947200      0.51154100
            0.370571000      0.96378200      0.61282000
   })
 ]
%
% BASIS SET: (4S,2P) -> [2S,1P]
 oxygen: "STO-2G": [
  (type: [am = s]
   {exp coef:0} = {
           49.980971000      0.43012800
            8.896588000      0.67891400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.945237000      0.04947200      0.51154100
            0.493363000      0.96378200      0.61282000
   })
 ]
%
% BASIS SET: (4S,2P) -> [2S,1P]
 fluorine: "STO-2G": [
  (type: [am = s]
   {exp coef:0} = {
           63.735202000      0.43012800
           11.344834000      0.67891400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.498548000      0.04947200      0.51154100
            0.633698000      0.96378200      0.61282000
   })
 ]
%
% BASIS SET: (4S,2P) -> [2S,1P]
 neon: "STO-2G": [
  (type: [am = s]
   {exp coef:0} = {
           79.159168000      0.43012800
           14.090292000      0.67891400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            3.187076000      0.04947200      0.51154100
            0.808327000      0.96378200      0.61282000
   })
 ]
%
% BASIS SET: (6S,4P) -> [3S,2P]
 sodium: "STO-2G": [
  (type: [am = s]
   {exp coef:0} = {
           95.891016000      0.43012800
           17.068552000      0.67891400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            4.653352000      0.04947200      0.51154100
            1.180213000      0.96378200      0.61282000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.284005000     -0.29839900      0.34804700
            0.097439000      1.22798300      0.72225200
   })
 ]
%
% BASIS SET: (6S,4P) -> [3S,2P]
 magnesium: "STO-2G": [
  (type: [am = s]
   {exp coef:0} = {
          114.423183000      0.43012800
           20.367269000      0.67891400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            5.844355000      0.04947200      0.51154100
            1.482283000      0.96378200      0.61282000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.317815000     -0.29839900      0.34804700
            0.109039000      1.22798300      0.72225200
   })
 ]
%
% BASIS SET: (6S,4P) -> [3S,2P]
 aluminum: "STO-2G": [
  (type: [am = s]
   {exp coef:0} = {
          134.377461000      0.43012800
           23.919120000      0.67891400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            7.304330000      0.04947200      0.51154100
            1.852571000      0.96378200      0.61282000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.374787000     -0.29839900      0.34804700
            0.128586000      1.22798300      0.72225200
   })
 ]
%
% BASIS SET: (6S,4P) -> [3S,2P]
 silicon: "STO-2G": [
  (type: [am = s]
   {exp coef:0} = {
          155.934691000      0.43012800
           27.756296000      0.67891400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            8.963996000      0.04947200      0.51154100
            2.273506000      0.96378200      0.61282000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.466035000     -0.29839900      0.34804700
            0.159892000      1.22798300      0.72225200
   })
 ]
%
% BASIS SET: (6S,4P) -> [3S,2P]
 phosphorus: "STO-2G": [
  (type: [am = s]
   {exp coef:0} = {
          179.094874000      0.43012800
           31.878797000      0.67891400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           10.834189000      0.04947200      0.51154100
            2.747837000      0.96378200      0.61282000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.587291000     -0.29839900      0.34804700
            0.201494000      1.22798300      0.72225200
   })
 ]
%
% BASIS SET: (6S,4P) -> [3S,2P]
 sulfur: "STO-2G": [
  (type: [am = s]
   {exp coef:0} = {
          203.858009000      0.43012800
           36.286623000      0.67891400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           12.881443000      0.04947200      0.51154100
            3.267074000      0.96378200      0.61282000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.722553000     -0.29839900      0.34804700
            0.247901000      1.22798300      0.72225200
   })
 ]
%
% BASIS SET: (6S,4P) -> [3S,2P]
 chlorine: "STO-2G": [
  (type: [am = s]
   {exp coef:0} = {
          229.944104000      0.43012800
           40.929935000      0.67891400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           15.057610000      0.04947200      0.51154100
            3.819008000      0.96378200      0.61282000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.888346000     -0.29839900      0.34804700
            0.304783000      1.22798300      0.72225200
   })
 ]
%
% BASIS SET: (6S,4P) -> [3S,2P]
 argon: "STO-2G": [
  (type: [am = s]
   {exp coef:0} = {
          257.896619000      0.43012800
           45.905468000      0.67891400
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           17.455294000      0.04947200      0.51154100
            4.427124000      0.96378200      0.61282000
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.053093000     -0.29839900      0.34804700
            0.361306000      1.22798300      0.72225200
   })
 ]
%
% BASIS SET: (8S,6P) -> [4S,3P]
 potassium: "STO-2G": [
  (type: [am = s]
   {exp coef:0} = {
          295.012146500      0.43012850
           52.512013370      0.67891353
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           20.252592390      0.04947177      0.51154071
            5.136592224      0.96378241      0.61281990
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.466966455     -0.29839860      0.34804719
            0.503301550      1.22798289      0.72225232
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.254048142     -0.66156030      0.13098905
            0.102239820      1.51075413      0.89464313
   })
 ]
%
% BASIS SET: (8S,6P) -> [4S,3P]
 calcium: "STO-2G": [
  (type: [am = s]
   {exp coef:0} = {
          326.567172700      0.43012850
           58.128792110      0.67891353
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           23.019151020      0.04947177      0.51154071
            5.838264545      0.96378241      0.61281990
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.757469459     -0.29839860      0.34804719
            0.602970232      1.22798289      0.72225232
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.229785047     -0.66156030      0.13098905
            0.092475315      1.51075413      0.89464313
   })
 ]
)
mpqc-2.3.1/lib/basis/sto-3g.kv0000644001335200001440000007076710043114674015400 0ustar  cljanssusers%BASIS "STO-3G" SPHERICAL
basis:(
%Elements                             References
%--------                             ----------
% H - Ne: W.J. Hehre, R.F. Stewart and J.A. Pople, J. Chem. Phys. 2657 (1969).
%Na - Ar: W.J. Hehre, R. Ditchfield, R.F. Stewart, J.A. Pople,
%         J. Chem. Phys.  2769 (1970).
%K,Ca - : W.J. Pietro, B.A. Levy, W.J. Hehre and R.F. Stewart,
%Ga - Kr: J. Am. Chem. Soc. 19, 2225 (1980).
%Sc - Zn: W.J. Pietro and W.J. Hehre, J. Comp. Chem. 4, 241 (1983) + Gaussian.
% Y - Cd: W.J. Pietro and W.J. Hehre, J. Comp. Chem. 4, 241 (1983). + Gaussian
%
%
% BASIS SET: (3S) -> [1S]
 hydrogen: "STO-3G": [
  (type: [am = s]
   {exp coef:0} = {
            3.425250910      0.15432897
            0.623913730      0.53532814
            0.168855400      0.44463454
   })
 ]
%
% BASIS SET: (3S) -> [1S]
 helium: "STO-3G": [
  (type: [am = s]
   {exp coef:0} = {
            6.362421390      0.15432897
            1.158923000      0.53532814
            0.313649790      0.44463454
   })
 ]
%
% BASIS SET: (6S,3P) -> [2S,1P]
 lithium: "STO-3G": [
  (type: [am = s]
   {exp coef:0} = {
           16.119575000      0.15432897
            2.936200700      0.53532814
            0.794650500      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.636289700     -0.09996723      0.15591627
            0.147860100      0.39951283      0.60768372
            0.048088700      0.70011547      0.39195739
   })
 ]
%
% BASIS SET: (6S,3P) -> [2S,1P]
 beryllium: "STO-3G": [
  (type: [am = s]
   {exp coef:0} = {
           30.167871000      0.15432897
            5.495115300      0.53532814
            1.487192700      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.314833100     -0.09996723      0.15591627
            0.305538900      0.39951283      0.60768372
            0.099370700      0.70011547      0.39195739
   })
 ]
%
% BASIS SET: (6S,3P) -> [2S,1P]
 boron: "STO-3G": [
  (type: [am = s]
   {exp coef:0} = {
           48.791113000      0.15432897
            8.887362200      0.53532814
            2.405267000      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.236956100     -0.09996723      0.15591627
            0.519820500      0.39951283      0.60768372
            0.169061800      0.70011547      0.39195739
   })
 ]
%
% BASIS SET: (6S,3P) -> [2S,1P]
 carbon: "STO-3G": [
  (type: [am = s]
   {exp coef:0} = {
           71.616837000      0.15432897
           13.045096000      0.53532814
            3.530512200      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.941249400     -0.09996723      0.15591627
            0.683483100      0.39951283      0.60768372
            0.222289900      0.70011547      0.39195739
   })
 ]
%
% BASIS SET: (6S,3P) -> [2S,1P]
 nitrogen: "STO-3G": [
  (type: [am = s]
   {exp coef:0} = {
           99.106169000      0.15432897
           18.052312000      0.53532814
            4.885660200      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            3.780455900     -0.09996723      0.15591627
            0.878496600      0.39951283      0.60768372
            0.285714400      0.70011547      0.39195739
   })
 ]
%
% BASIS SET: (6S,3P) -> [2S,1P]
 oxygen: "STO-3G": [
  (type: [am = s]
   {exp coef:0} = {
          130.709320000      0.15432897
           23.808861000      0.53532814
            6.443608300      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            5.033151300     -0.09996723      0.15591627
            1.169596100      0.39951283      0.60768372
            0.380389000      0.70011547      0.39195739
   })
 ]
%
% BASIS SET: (6S,3P) -> [2S,1P]
 fluorine: "STO-3G": [
  (type: [am = s]
   {exp coef:0} = {
          166.679130000      0.15432897
           30.360812000      0.53532814
            8.216820700      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            6.464803200     -0.09996723      0.15591627
            1.502281200      0.39951283      0.60768372
            0.488588500      0.70011547      0.39195739
   })
 ]
%
% BASIS SET: (6S,3P) -> [2S,1P]
 neon: "STO-3G": [
  (type: [am = s]
   {exp coef:0} = {
          207.015610000      0.15432897
           37.708151000      0.53532814
           10.205297000      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            8.246315100     -0.09996723      0.15591627
            1.916266200      0.39951283      0.60768372
            0.623229300      0.70011547      0.39195739
   })
 ]
%
% BASIS SET: (9S,6P) -> [3S,2P]
 sodium: "STO-3G": [
  (type: [am = s]
   {exp coef:0} = {
          250.772430000      0.15432897
           45.678511000      0.53532814
           12.362388000      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           12.040193000     -0.09996723      0.15591628
            2.797881900      0.39951283      0.60768372
            0.909958000      0.70011547      0.39195739
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.478740600     -0.21962037      0.01058760
            0.412564900      0.22559543      0.59516701
            0.161475100      0.90039843      0.46200101
   })
 ]
%
% BASIS SET: (9S,6P) -> [3S,2P]
 magnesium: "STO-3G": [
  (type: [am = s]
   {exp coef:0} = {
          299.237400000      0.15432897
           54.506470000      0.53532814
           14.751580000      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           15.121820000     -0.09996723      0.15591628
            3.513987000      0.39951283      0.60768372
            1.142857000      0.70011547      0.39195739
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.395448000     -0.21962037      0.01058760
            0.389326000      0.22559543      0.59516701
            0.152380000      0.90039843      0.46200101
   })
 ]
%
% BASIS SET: (9S,6P) -> [3S,2P]
 aluminum: "STO-3G": [
  (type: [am = s]
   {exp coef:0} = {
          351.421476700      0.15432897
           64.011860670      0.53532814
           17.324107610      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           18.899396210     -0.09996723      0.15591628
            4.391813233      0.39951283      0.60768372
            1.428353970      0.70011547      0.39195739
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.395448293     -0.21962037      0.01058760
            0.389326532      0.22559543      0.59516701
            0.152379766      0.90039843      0.46200101
   })
 ]
%
% BASIS SET: (9S,6P) -> [3S,2P]
 silicon: "STO-3G": [
  (type: [am = s]
   {exp coef:0} = {
          407.797551400      0.15432897
           74.280833050      0.53532814
           20.103292290      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           23.193656060     -0.09996723      0.15591628
            5.389706871      0.39951283      0.60768372
            1.752899952      0.70011547      0.39195739
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.478740622     -0.21962037      0.01058760
            0.412564880      0.22559543      0.59516701
            0.161475098      0.90039843      0.46200101
   })
 ]
%
% BASIS SET: (9S,6P) -> [3S,2P]
 phosphorus: "STO-3G": [
  (type: [am = s]
   {exp coef:0} = {
          468.365637800      0.15432897
           85.313385590      0.53532814
           23.089131560      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           28.032639580     -0.09996723      0.15591628
            6.514182577      0.39951283      0.60768372
            2.118614352      0.70011547      0.39195739
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.743103231     -0.21962037      0.01058760
            0.486321377      0.22559543      0.59516701
            0.190342891      0.90039843      0.46200101
   })
 ]
%
% BASIS SET: (9S,6P) -> [3S,2P]
 sulfur: "STO-3G": [
  (type: [am = s]
   {exp coef:0} = {
          533.125735900      0.15432897
           97.109518300      0.53532814
           26.281625420      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           33.329751730     -0.09996723      0.15591628
            7.745117521      0.39951283      0.60768372
            2.518952599      0.70011547      0.39195739
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.029194274     -0.21962037      0.01058760
            0.566140052      0.22559543      0.59516701
            0.221583379      0.90039843      0.46200101
   })
 ]
%
% BASIS SET: (9S,6P) -> [3S,2P]
 chlorine: "STO-3G": [
  (type: [am = s]
   {exp coef:0} = {
          601.345613600      0.15432897
          109.535854200      0.53532814
           29.644676860      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           38.960418890     -0.09996723      0.15591628
            9.053563477      0.39951283      0.60768372
            2.944499834      0.70011547      0.39195739
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.129386495     -0.21962037      0.01058760
            0.594093427      0.22559543      0.59516701
            0.232524141      0.90039843      0.46200101
   })
 ]
%
% BASIS SET: (9S,6P) -> [3S,2P]
 argon: "STO-3G": [
  (type: [am = s]
   {exp coef:0} = {
          674.446518400      0.15432897
          122.851275300      0.53532814
           33.248349450      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           45.164243920     -0.09996723      0.15591628
           10.495199000      0.39951283      0.60768372
            3.413364448      0.70011547      0.39195739
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.621366518     -0.21962037      0.01058760
            0.731354605      0.22559543      0.59516701
            0.286247236      0.90039843      0.46200101
   })
 ]
%
% BASIS SET: (12S,9P) -> [4S,3P]
 potassium: "STO-3G": [
  (type: [am = s]
   {exp coef:0} = {
          771.510368100      0.15432897
          140.531576600      0.53532814
           38.033328990      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           52.402039790     -0.09996723      0.15591628
           12.177107100      0.39951283      0.60768372
            3.960373165      0.70011547      0.39195739
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            3.651583985     -0.21962037      0.01058760
            1.018782663      0.22559543      0.59516701
            0.398744630      0.90039843      0.46200101
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.503982251     -0.30884412     -0.12154686
            0.186001147      0.01960641      0.57152276
            0.082140067      1.13103444      0.54989495
   })
 ]
%
% BASIS SET: (12S,9P) -> [4S,3P]
 calcium: "STO-3G": [
  (type: [am = s]
   {exp coef:0} = {
          854.032495100      0.15432897
          155.563085100      0.53532814
           42.101441790      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           59.560299440     -0.09996723      0.15591628
           13.840532700      0.39951283      0.60768372
            4.501370797      0.70011547      0.39195739
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            4.374706256     -0.21962037      0.01058760
            1.220531941      0.22559543      0.59516701
            0.477707930      0.90039843      0.46200101
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.455848976     -0.30884412     -0.12154686
            0.168236941      0.01960641      0.57152276
            0.074295207      1.13103444      0.54989495
   })
 ]
%
% BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
 scandium: "STO-3G": [
  (type: [am = s]
   {exp coef:0} = {
          941.662425000      0.15432897
          171.524986200      0.53532814
           46.421355160      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           67.176687710     -0.09996723      0.15591628
           15.610417540      0.39951283      0.60768372
            5.076992278      0.70011547      0.39195739
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            4.698159231     -0.22776350      0.00495151
            1.433088313      0.21754360      0.57776647
            0.552930024      0.91667696      0.48464604
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
            0.551700068      0.21976795
            0.168286106      0.65554736
            0.064930011      0.28657326
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.630932838     -0.30884412     -0.12154686
            0.232853898      0.01960641      0.57152276
            0.102830736      1.13103444      0.54989495
   })
 ]
%
% BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
 titanium: "STO-3G": [
  (type: [am = s]
   {exp coef:0} = {
         1033.571245000      0.15432897
          188.266292600      0.53532814
           50.952206010      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           75.251204600     -0.09996723      0.15591628
           17.486761620      0.39951283      0.60768372
            5.687237606      0.70011547      0.39195739
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            5.395535474     -0.22776350      0.00495151
            1.645810296      0.21754360      0.57776647
            0.635004777      0.91667696      0.48464604
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
            1.645981194      0.21976795
            0.502076728      0.65554736
            0.193716810      0.28657326
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.712264025     -0.30884412     -0.12154686
            0.262870220      0.01960641      0.57152276
            0.116086261      1.13103444      0.54989495
   })
 ]
%
% BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
 vanadium: "STO-3G": [
  (type: [am = s]
   {exp coef:0} = {
         1130.762517000      0.15432897
          205.969804100      0.53532814
           55.743467110      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           83.783850110     -0.09996723      0.15591628
           19.469564930      0.39951283      0.60768372
            6.332106784      0.70011547      0.39195739
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            6.141151276     -0.22776350      0.00495151
            1.873246881      0.21754360      0.57776647
            0.722756883      0.91667696      0.48464604
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
            2.964817927      0.21976795
            0.904363968      0.65554736
            0.348931734      0.28657326
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.712264025     -0.30884412     -0.12154686
            0.262870220      0.01960641      0.57152276
            0.116086261      1.13103444      0.54989495
   })
 ]
%
% BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
 chromium: "STO-3G": [
  (type: [am = s]
   {exp coef:0} = {
         1232.320450000      0.15432897
          224.468708200      0.53532814
           60.749992510      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           92.774624230     -0.09996723      0.15591628
           21.558827490      0.39951283      0.60768372
            7.011599810      0.70011547      0.39195739
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            6.899488096     -0.22776350      0.00495151
            2.104563782      0.21754360      0.57776647
            0.812006134      0.91667696      0.48464604
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
            4.241479241      0.21976795
            1.293786360      0.65554736
            0.499182999      0.28657326
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.754778054     -0.30884412     -0.12154686
            0.278560571      0.01960641      0.57152276
            0.123015285      1.13103444      0.54989495
   })
 ]
%
% BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
 manganese: "STO-3G": [
  (type: [am = s]
   {exp coef:0} = {
         1337.153266000      0.15432897
          243.564136500      0.53532814
           65.917960620      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          102.022002100     -0.09996723      0.15591628
           23.707719230      0.39951283      0.60768372
            7.710486098      0.70011547      0.39195739
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            7.701960922     -0.22776350      0.00495151
            2.349343572      0.21754360      0.57776647
            0.906449787      0.91667696      0.48464604
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
            5.426950461      0.21976795
            1.655392868      0.65554736
            0.638702032      0.28657326
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.670982286     -0.30884412     -0.12154686
            0.247634663      0.01960641      0.57152276
            0.109358078      1.13103444      0.54989495
   })
 ]
%
% BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
 iron: "STO-3G": [
  (type: [am = s]
   {exp coef:0} = {
         1447.400411000      0.15432897
          263.645791600      0.53532814
           71.352840190      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          111.919489100     -0.09996723      0.15591628
           26.007682360      0.39951283      0.60768372
            8.458505490      0.70011547      0.39195739
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            8.548569754     -0.22776350      0.00495151
            2.607586250      0.21754360      0.57776647
            1.006087840      0.91667696      0.48464604
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
            6.411803475      0.21976795
            1.955804428      0.65554736
            0.754610151      0.28657326
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.592115681     -0.30884412     -0.12154686
            0.218527925      0.01960641      0.57152276
            0.096504236      1.13103444      0.54989495
   })
 ]
%
% BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
 cobalt: "STO-3G": [
  (type: [am = s]
   {exp coef:0} = {
         1557.298704000      0.15432897
          283.663902900      0.53532814
           76.770522340      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          121.834474100     -0.09996723      0.15591628
           28.311711640      0.39951283      0.60768372
            9.207847321      0.70011547      0.39195739
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            9.480851678     -0.22776350      0.00495151
            2.891961952      0.21754360      0.57776647
            1.115808827      0.91667696      0.48464604
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
            7.664527389      0.21976795
            2.337925151      0.65554736
            0.902044205      0.28657326
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.592115681     -0.30884412     -0.12154686
            0.218527925      0.01960641      0.57152276
            0.096504236      1.13103444      0.54989495
   })
 ]
%
% BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
 nickel: "STO-3G": [
  (type: [am = s]
   {exp coef:0} = {
         1679.771028000      0.15432897
          305.972389600      0.53532814
           82.808069430      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          132.858889900     -0.09996723      0.15591628
           30.873548780      0.39951283      0.60768372
           10.041036270      0.70011547      0.39195739
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           10.330743350     -0.22776350      0.00495151
            3.151206003      0.21754360      0.57776647
            1.215833241      0.91667696      0.48464604
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
            8.627722755      0.21976795
            2.631730438      0.65554736
            1.015403419      0.28657326
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.630932838     -0.30884412     -0.12154686
            0.232853898      0.01960641      0.57152276
            0.102830736      1.13103444      0.54989495
   })
 ]
%
% BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
 copper: "STO-3G": [
  (type: [am = s]
   {exp coef:0} = {
         1801.806730000      0.15432897
          328.201345000      0.53532814
           88.824092280      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          144.121218400     -0.09996723      0.15591628
           33.490671730      0.39951283      0.60768372
           10.892205880      0.70011547      0.39195739
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           11.307754020     -0.22776350      0.00495151
            3.449225397      0.21754360      0.57776647
            1.330818388      0.91667696      0.48464604
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
            9.647911930      0.21976795
            2.942920654      0.65554736
            1.135470278      0.28657326
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.630932838     -0.30884412     -0.12154686
            0.232853898      0.01960641      0.57152276
            0.102830736      1.13103444      0.54989495
   })
 ]
%
% BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
 zinc: "STO-3G": [
  (type: [am = s]
   {exp coef:0} = {
         1929.432301000      0.15432897
          351.448502100      0.53532814
           95.115680210      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          155.841675500     -0.09996723      0.15591628
           36.214253910      0.39951283      0.60768372
           11.777999340      0.70011547      0.39195739
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           12.281527440     -0.22776350      0.00495151
            3.746257327      0.21754360      0.57776647
            1.445422541      0.91667696      0.48464604
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           10.947370770      0.21976795
            3.339297018      0.65554736
            1.288404602      0.28657326
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.889713885     -0.30884412     -0.12154686
            0.328360379      0.01960641      0.57152276
            0.145007406      1.13103444      0.54989495
   })
 ]
%
% BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
 gallium: "STO-3G": [
  (type: [am = s]
   {exp coef:0} = {
         2061.424532000      0.15432897
          375.491051700      0.53532814
          101.622532400      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          167.761868000     -0.09996723      0.15591628
           38.984250280      0.39951283      0.60768372
           12.678888130      0.70011547      0.39195739
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           12.615055200     -0.22776350      0.00495151
            3.847993927      0.21754360      0.57776647
            1.484675684      0.91667696      0.48464604
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           12.615055200      0.21976795
            3.847993927      0.65554736
            1.484675684      0.28657326
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.798524374     -0.30884412     -0.12154686
            0.294705714      0.01960641      0.57152276
            0.130145151      1.13103444      0.54989495
   })
 ]
%
% BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
 germanium: "STO-3G": [
  (type: [am = s]
   {exp coef:0} = {
         2196.384229000      0.15432897
          400.074129200      0.53532814
          108.275672600      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          180.389038000     -0.09996723      0.15591628
           41.918533040      0.39951283      0.60768372
           13.633207950      0.70011547      0.39195739
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           14.196656190     -0.22776350      0.00495151
            4.330432640      0.21754360      0.57776647
            1.670815538      0.91667696      0.48464604
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           14.196656190      0.21976795
            4.330432640      0.65554736
            1.670815538      0.28657326
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.985832560     -0.30884412     -0.12154686
            0.363834215      0.01960641      0.57152276
            0.160673025      1.13103444      0.54989495
   })
 ]
%
% BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
 arsenic: "STO-3G": [
  (type: [am = s]
   {exp coef:0} = {
         2337.065673000      0.15432897
          425.699429800      0.53532814
          115.210879000      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          193.197053500     -0.09996723      0.15591628
           44.894840400      0.39951283      0.60768372
           14.601195480      0.70011547      0.39195739
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           15.871635840     -0.22776350      0.00495151
            4.841354819      0.21754360      0.57776647
            1.867945198      0.91667696      0.48464604
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           15.871635840      0.21976795
            4.841354819      0.65554736
            1.867945198      0.28657326
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.107681464     -0.30884412     -0.12154686
            0.408804124      0.01960641      0.57152276
            0.180532211      1.13103444      0.54989495
   })
 ]
%
% BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
 selenium: "STO-3G": [
  (type: [am = s]
   {exp coef:0} = {
         2480.626814000      0.15432897
          451.849270800      0.53532814
          122.288046400      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          206.157878000     -0.09996723      0.15591628
           47.906657270      0.39951283      0.60768372
           15.580731800      0.70011547      0.39195739
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           17.639994140     -0.22776350      0.00495151
            5.380760465      0.21754360      0.57776647
            2.076064666      0.91667696      0.48464604
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           17.639994140      0.21976795
            5.380760465      0.65554736
            2.076064666      0.28657326
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.214644297     -0.30884412     -0.12154686
            0.448280136      0.01960641      0.57152276
            0.197965235      1.13103444      0.54989495
   })
 ]
%
% BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
 bromine: "STO-3G": [
  (type: [am = s]
   {exp coef:0} = {
         2629.997471000      0.15432897
          479.057322400      0.53532814
          129.651607000      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          219.835025500     -0.09996723      0.15591628
           51.084932220      0.39951283      0.60768372
           16.614405460      0.70011547      0.39195739
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           19.501731090     -0.22776350      0.00495151
            5.948649577      0.21754360      0.57776647
            2.295173940      0.91667696      0.48464604
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           19.501731090      0.21976795
            5.948649577      0.65554736
            2.295173940      0.28657326
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.396037488     -0.30884412     -0.12154686
            0.515225632      0.01960641      0.57152276
            0.227529071      1.13103444      0.54989495
   })
 ]
%
% BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
 krypton: "STO-3G": [
  (type: [am = s]
   {exp coef:0} = {
         2782.160055000      0.15432897
          506.773927000      0.53532814
          137.152801900      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          233.951411800     -0.09996723      0.15591628
           54.365276810      0.39951283      0.60768372
           17.681275330      0.70011547      0.39195739
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           21.456846710     -0.22776350      0.00495151
            6.545022156      0.21754360      0.57776647
            2.525273021      0.91667696      0.48464604
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           21.456846710      0.21976795
            6.545022156      0.65554736
            2.525273021      0.28657326
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.590049336     -0.30884412     -0.12154686
            0.586828205      0.01960641      0.57152276
            0.259149523      1.13103444      0.54989495
   })
 ]
)
mpqc-2.3.1/lib/basis/sto-3gS.kv0000644001335200001440000002573110043114674015512 0ustar  cljanssusers%BASIS "STO-3G*" CARTESIAN
basis:(
%Elements                             References
%--------                             ----------
% H - Ne: W.J. Hehre, R.F. Stewart and J.A. Pople, J. Chem. Phys. 2657 (1969).
%Na - Ar: W.J. Hehre, R. Ditchfield, R.F. Stewart, J.A. Pople,
%         J. Chem. Phys.  2769 (1970).
%K,Ca - : W.J. Pietro, B.A. Levy, W.J. Hehre and R.F. Stewart,
%Ga - Kr: J. Am. Chem. Soc. 19, 2225 (1980).
%Sc - Zn: W.J. Pietro and W.J. Hehre, J. Comp. Chem. 4, 241 (1983) + Gaussian.
% Y - Cd: W.J. Pietro and W.J. Hehre, J. Comp. Chem. 4, 241 (1983). + Gaussian
%Elements                             Reference
%--------                             ----------
%Na - Ar:  J.B. Collins, P.R. Schleyer, J.S. Binkley, J.A. Pople, J. Chem.
%          Phys. 64, 5142 (1976)
%
%
% BASIS SET: (3S) -> [1S]
 hydrogen: "STO-3G*": [
  (type: [am = s]
   {exp coef:0} = {
            3.425250910      0.15432897
            0.623913730      0.53532814
            0.168855400      0.44463454
   })
 ]
%
% BASIS SET: (3S) -> [1S]
 helium: "STO-3G*": [
  (type: [am = s]
   {exp coef:0} = {
            6.362421390      0.15432897
            1.158923000      0.53532814
            0.313649790      0.44463454
   })
 ]
%
% BASIS SET: (6S,3P) -> [2S,1P]
 lithium: "STO-3G*": [
  (type: [am = s]
   {exp coef:0} = {
           16.119575000      0.15432897
            2.936200700      0.53532814
            0.794650500      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.636289700     -0.09996723      0.15591627
            0.147860100      0.39951283      0.60768372
            0.048088700      0.70011547      0.39195739
   })
 ]
%
% BASIS SET: (6S,3P) -> [2S,1P]
 beryllium: "STO-3G*": [
  (type: [am = s]
   {exp coef:0} = {
           30.167871000      0.15432897
            5.495115300      0.53532814
            1.487192700      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.314833100     -0.09996723      0.15591627
            0.305538900      0.39951283      0.60768372
            0.099370700      0.70011547      0.39195739
   })
 ]
%
% BASIS SET: (6S,3P) -> [2S,1P]
 boron: "STO-3G*": [
  (type: [am = s]
   {exp coef:0} = {
           48.791113000      0.15432897
            8.887362200      0.53532814
            2.405267000      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.236956100     -0.09996723      0.15591627
            0.519820500      0.39951283      0.60768372
            0.169061800      0.70011547      0.39195739
   })
 ]
%
% BASIS SET: (6S,3P) -> [2S,1P]
 carbon: "STO-3G*": [
  (type: [am = s]
   {exp coef:0} = {
           71.616837000      0.15432897
           13.045096000      0.53532814
            3.530512200      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.941249400     -0.09996723      0.15591627
            0.683483100      0.39951283      0.60768372
            0.222289900      0.70011547      0.39195739
   })
 ]
%
% BASIS SET: (6S,3P) -> [2S,1P]
 nitrogen: "STO-3G*": [
  (type: [am = s]
   {exp coef:0} = {
           99.106169000      0.15432897
           18.052312000      0.53532814
            4.885660200      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            3.780455900     -0.09996723      0.15591627
            0.878496600      0.39951283      0.60768372
            0.285714400      0.70011547      0.39195739
   })
 ]
%
% BASIS SET: (6S,3P) -> [2S,1P]
 oxygen: "STO-3G*": [
  (type: [am = s]
   {exp coef:0} = {
          130.709320000      0.15432897
           23.808861000      0.53532814
            6.443608300      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            5.033151300     -0.09996723      0.15591627
            1.169596100      0.39951283      0.60768372
            0.380389000      0.70011547      0.39195739
   })
 ]
%
% BASIS SET: (6S,3P) -> [2S,1P]
 fluorine: "STO-3G*": [
  (type: [am = s]
   {exp coef:0} = {
          166.679130000      0.15432897
           30.360812000      0.53532814
            8.216820700      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            6.464803200     -0.09996723      0.15591627
            1.502281200      0.39951283      0.60768372
            0.488588500      0.70011547      0.39195739
   })
 ]
%
% BASIS SET: (6S,3P) -> [2S,1P]
 neon: "STO-3G*": [
  (type: [am = s]
   {exp coef:0} = {
          207.015610000      0.15432897
           37.708151000      0.53532814
           10.205297000      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            8.246315100     -0.09996723      0.15591627
            1.916266200      0.39951283      0.60768372
            0.623229300      0.70011547      0.39195739
   })
 ]
%
% BASIS SET: (9S,6P) -> [3S,2P]
 sodium: "STO-3G*": [
  (type: [am = s]
   {exp coef:0} = {
          250.772430000      0.15432897
           45.678511000      0.53532814
           12.362388000      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           12.040193000     -0.09996723      0.15591628
            2.797881900      0.39951283      0.60768372
            0.909958000      0.70011547      0.39195739
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.478740600     -0.21962037      0.01058760
            0.412564900      0.22559543      0.59516701
            0.161475100      0.90039843      0.46200101
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.09000000      1.00000000
   })
 ]
%
% BASIS SET: (9S,6P) -> [3S,2P]
 magnesium: "STO-3G*": [
  (type: [am = s]
   {exp coef:0} = {
          299.237400000      0.15432897
           54.506470000      0.53532814
           14.751580000      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           15.121820000     -0.09996723      0.15591628
            3.513987000      0.39951283      0.60768372
            1.142857000      0.70011547      0.39195739
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.395448000     -0.21962037      0.01058760
            0.389326000      0.22559543      0.59516701
            0.152380000      0.90039843      0.46200101
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.09000000      1.00000000
   })
 ]
%
% BASIS SET: (9S,6P) -> [3S,2P]
 aluminum: "STO-3G*": [
  (type: [am = s]
   {exp coef:0} = {
          351.421476700      0.15432897
           64.011860670      0.53532814
           17.324107610      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           18.899396210     -0.09996723      0.15591628
            4.391813233      0.39951283      0.60768372
            1.428353970      0.70011547      0.39195739
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.395448293     -0.21962037      0.01058760
            0.389326532      0.22559543      0.59516701
            0.152379766      0.90039843      0.46200101
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.39000000      1.00000000
   })
 ]
%
% BASIS SET: (9S,6P) -> [3S,2P]
 silicon: "STO-3G*": [
  (type: [am = s]
   {exp coef:0} = {
          407.797551400      0.15432897
           74.280833050      0.53532814
           20.103292290      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           23.193656060     -0.09996723      0.15591628
            5.389706871      0.39951283      0.60768372
            1.752899952      0.70011547      0.39195739
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.478740622     -0.21962037      0.01058760
            0.412564880      0.22559543      0.59516701
            0.161475098      0.90039843      0.46200101
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.39000000      1.00000000
   })
 ]
%
% BASIS SET: (9S,6P) -> [3S,2P]
 phosphorus: "STO-3G*": [
  (type: [am = s]
   {exp coef:0} = {
          468.365637800      0.15432897
           85.313385590      0.53532814
           23.089131560      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           28.032639580     -0.09996723      0.15591628
            6.514182577      0.39951283      0.60768372
            2.118614352      0.70011547      0.39195739
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.743103231     -0.21962037      0.01058760
            0.486321377      0.22559543      0.59516701
            0.190342891      0.90039843      0.46200101
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.39000000      1.00000000
   })
 ]
%
% BASIS SET: (9S,6P) -> [3S,2P]
 sulfur: "STO-3G*": [
  (type: [am = s]
   {exp coef:0} = {
          533.125735900      0.15432897
           97.109518300      0.53532814
           26.281625420      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           33.329751730     -0.09996723      0.15591628
            7.745117521      0.39951283      0.60768372
            2.518952599      0.70011547      0.39195739
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.029194274     -0.21962037      0.01058760
            0.566140052      0.22559543      0.59516701
            0.221583379      0.90039843      0.46200101
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.39000000      1.00000000
   })
 ]
%
% BASIS SET: (9S,6P) -> [3S,2P]
 chlorine: "STO-3G*": [
  (type: [am = s]
   {exp coef:0} = {
          601.345613600      0.15432897
          109.535854200      0.53532814
           29.644676860      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           38.960418890     -0.09996723      0.15591628
            9.053563477      0.39951283      0.60768372
            2.944499834      0.70011547      0.39195739
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.129386495     -0.21962037      0.01058760
            0.594093427      0.22559543      0.59516701
            0.232524141      0.90039843      0.46200101
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.39000000      1.00000000
   })
 ]
%
% BASIS SET: (9S,6P) -> [3S,2P]
 argon: "STO-3G*": [
  (type: [am = s]
   {exp coef:0} = {
          674.446518400      0.15432897
          122.851275300      0.53532814
           33.248349450      0.44463454
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           45.164243920     -0.09996723      0.15591628
           10.495199000      0.39951283      0.60768372
            3.413364448      0.70011547      0.39195739
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.621366518     -0.21962037      0.01058760
            0.731354605      0.22559543      0.59516701
            0.286247236      0.90039843      0.46200101
   })
% AUGMENTING FUNCTIONS: (1d)
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           0.39000000      1.00000000
   })
 ]
)
mpqc-2.3.1/lib/basis/sto-6g.kv0000644001335200001440000013627710043114674015402 0ustar  cljanssusers%BASIS "STO-6G" SPHERICAL
basis:(
%Elements                             References
%--------                             ----------
% H - Ne:  W.J. Hehre, R.F. Stewart and J.A. Pople, J. Chem. Phys. 51, 2657
%          (1969).
%Na - Ar:  W.J. Hehre, R. Ditchfield, R.F. Stewart and J.A. Pople,
%          J. Chem. Phys. 52, 2769 (1970).
%
%
% BASIS SET: (6S) -> [1S]
 hydrogen: "STO-6G": [
  (type: [am = s]
   {exp coef:0} = {
           35.523221220      0.00916360
            6.513143725      0.04936149
            1.822142904      0.16853830
            0.625955266      0.37056280
            0.243076747      0.41649153
            0.100112428      0.13033408
   })
 ]
%
% BASIS SET: (6S) -> [1S]
 helium: "STO-6G": [
  (type: [am = s]
   {exp coef:0} = {
           65.984568240      0.00916360
           12.098198360      0.04936149
            3.384639924      0.16853830
            1.162715163      0.37056280
            0.451516322      0.41649153
            0.185959356      0.13033408
   })
 ]
%
% BASIS SET: (12S,6P) -> [2S,1P]
 lithium: "STO-6G": [
  (type: [am = s]
   {exp coef:0} = {
          167.175846200      0.00916360
           30.651508400      0.04936149
            8.575187477      0.16853830
            2.945808337      0.37056280
            1.143943581      0.41649153
            0.471139139      0.13033408
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            6.597563981     -0.01325279      0.00375970
            1.305830092     -0.04699171      0.03767937
            0.405851019     -0.03378537      0.17389674
            0.156145516      0.25024179      0.41803643
            0.067814104      0.59511725      0.42585955
            0.031084166      0.24070618      0.10170830
   })
 ]
%
% BASIS SET: (12S,6P) -> [2S,1P]
 beryllium: "STO-6G": [
  (type: [am = s]
   {exp coef:0} = {
          312.870493700      0.00916360
           57.364462530      0.04936149
           16.048509400      0.16853830
            5.513096119      0.37056280
            2.140896553      0.41649153
            0.881739428      0.13033408
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           13.633247440     -0.01325279      0.00375970
            2.698375464     -0.04699171      0.03767937
            0.838653083     -0.03378537      0.17389674
            0.322660070      0.25024179      0.41803643
            0.140131488      0.59511725      0.42585955
            0.064232514      0.24070618      0.10170830
   })
 ]
%
% BASIS SET: (12S,6P) -> [2S,1P]
 boron: "STO-6G": [
  (type: [am = s]
   {exp coef:0} = {
         1355.584234000      0.00916360
          248.544885500      0.04936149
           69.533902290      0.16853830
           23.886772110      0.37056280
            9.275932609      0.41649153
            3.820341298      0.13033408
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           52.187761960     -0.01325279      0.00375970
           10.329320060     -0.04699171      0.03767937
            3.210344977     -0.03378537      0.17389674
            1.235135428      0.25024179      0.41803643
            5.364201581      0.59511725      0.42585955
            0.245880606      0.24070618      0.10170830
   })
 ]
%
% BASIS SET: (12S,6P) -> [2S,1P]
 carbon: "STO-6G": [
  (type: [am = s]
   {exp coef:0} = {
          742.737049100      0.00916360
          136.180024900      0.04936149
           38.098263520      0.16853830
           13.087781770      0.37056280
            5.082368648      0.41649153
            2.093200076      0.13033408
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           30.497239500     -0.01325279      0.00375970
            6.036199601     -0.04699171      0.03767937
            1.876046337     -0.03378537      0.17389674
            0.721782647      0.25024179      0.41803643
            0.313470695      0.59511725      0.42585955
            0.143686555      0.24070618      0.10170830
   })
 ]
%
% BASIS SET: (12S,6P) -> [2S,1P]
 nitrogen: "STO-6G": [
  (type: [am = s]
   {exp coef:0} = {
         1027.828458000      0.00916360
          188.451222600      0.04936149
           52.721860970      0.16853830
           18.111382170      0.37056280
            7.033179691      0.41649153
            2.896651794      0.13033408
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           39.198807870     -0.01325279      0.00375970
            7.758467071     -0.04699171      0.03767937
            2.411325783     -0.03378537      0.17389674
            0.927723944      0.25024179      0.41803643
            0.402911141      0.59511725      0.42585955
            0.184683655      0.24070618      0.10170830
   })
 ]
%
% BASIS SET: (12S,6P) -> [2S,1P]
 oxygen: "STO-6G": [
  (type: [am = s]
   {exp coef:0} = {
         1355.584234000      0.00916360
          248.544885500      0.04936149
           69.533902290      0.16853830
           23.886772110      0.37056280
            9.275932609      0.41649153
            3.820341298      0.13033408
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           52.187761960     -0.01325279      0.00375970
           10.329320060     -0.04699171      0.03767937
            3.210344977     -0.03378537      0.17389674
            1.235135428      0.25024179      0.41803643
            0.536420158      0.59511725      0.42585955
            0.245880606      0.24070618      0.10170830
   })
 ]
%
% BASIS SET: (12S,6P) -> [2S,1P]
 fluorine: "STO-6G": [
  (type: [am = s]
   {exp coef:0} = {
         1728.626574000      0.00916360
          316.941790000      0.04936149
           88.668891390      0.16853830
           30.460157310      0.37056280
           11.828570440      0.41649153
            4.871658522      0.13033408
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           67.032280910     -0.01325279      0.00375970
           13.267437770     -0.04699171      0.03767937
            4.123509771     -0.03378537      0.17389674
            1.586462839      0.25024179      0.41803643
            0.689001892      0.59511725      0.42585955
            0.315819978      0.24070618      0.10170830
   })
 ]
%
% BASIS SET: (12S,6P) -> [2S,1P]
 neon: "STO-6G": [
  (type: [am = s]
   {exp coef:0} = {
         2146.955475000      0.00916360
          393.641936200      0.04936149
          110.126828300      0.16853830
           37.831537770      0.37056280
           14.691093180      0.41649153
            6.050603466      0.13033408
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           85.504429190     -0.01325279      0.00375970
           16.923557990     -0.04699171      0.03767937
            5.259829210     -0.03378537      0.17389674
            2.023645885      0.25024179      0.41803643
            0.878870787      0.59511725      0.42585955
            0.402850785      0.24070618      0.10170830
   })
 ]
%
% BASIS SET: (18S,12P) -> [3S,2P]
 sodium: "STO-6G": [
  (type: [am = s]
   {exp coef:0} = {
         2600.756771000      0.00916360
          476.845907100      0.04936149
          133.404301000      0.16853830
           45.827977880      0.37056280
           17.796344870      0.41649153
            7.329517596      0.13033408
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          124.842404400     -0.01325279      0.00375970
           24.709569920     -0.04699171      0.03767937
            7.679715913     -0.03378537      0.17389674
            2.954663523      0.25024179      0.41803643
            1.283212382      0.59511725      0.42585955
            0.588190122      0.24070618      0.10170830
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            9.433006047     -0.00794313     -0.00713936
            2.526243756     -0.07100264     -0.01829277
            0.947368250     -0.17850269      0.07621621
            0.424059444      0.15106351      0.41450986
            0.209845408      0.73549148      0.48896215
            0.108147094      0.27605931      0.10588165
   })
 ]
%
% BASIS SET: (18S,12P) -> [3S,2P]
 magnesium: "STO-6G": [
  (type: [am = s]
   {exp coef:0} = {
         2600.756771000      0.00916360
          476.845907100      0.04936149
          133.404301000      0.16853830
           45.827977880      0.37056280
           17.796344870      0.41649153
            7.329517596      0.13033408
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          124.842404400     -0.01325279      0.00375970
           24.709569920     -0.04699171      0.03767937
            7.679715913     -0.03378537      0.17389674
            2.954663523      0.25024179      0.41803643
            1.283212382      0.59511725      0.42585955
            0.588190122      0.24070618      0.10170830
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            9.433006047     -0.00794313     -0.00713936
            2.526243756     -0.07100264     -0.01829277
            0.947368250     -0.17850269      0.07621621
            0.424059444      0.15106351      0.41450986
            0.209845408      0.73549148      0.48896215
            0.108147094      0.27605931      0.10588165
   })
 ]
%
% BASIS SET: (18S,12P) -> [3S,2P]
 aluminum: "STO-6G": [
  (type: [am = s]
   {exp coef:0} = {
         3644.586388000      0.00916360
          668.230924800      0.04936149
          186.946932100      0.16853830
           64.221316750      0.37056280
           24.939016600      0.41649153
           10.271264260      0.13033408
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          195.964144100     -0.01325279      0.00375970
           38.786418310     -0.04699171      0.03767937
           12.054789900     -0.03378537      0.17389674
            4.637912184      0.25024179      0.41803643
            2.014248422      0.59511725      0.42585955
            0.923277426      0.24070618      0.10170830
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            8.901677544     -0.00794313     -0.00713936
            2.383949209     -0.07100264     -0.01829277
            0.894006284     -0.17850269      0.07621621
            0.400173646      0.15106351      0.41450986
            0.198025544      0.73549148      0.48896215
            0.102055544      0.27605931      0.10588165
   })
 ]
%
% BASIS SET: (18S,12P) -> [3S,2P]
 silicon: "STO-6G": [
  (type: [am = s]
   {exp coef:0} = {
         4229.261737000      0.00916360
          775.430510000      0.04936149
          216.937512900      0.16853830
           74.523890690      0.37056280
           28.939807550      0.41649153
           11.919010910      0.13033408
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          240.490484900     -0.01325279      0.00375970
           47.599343180     -0.04699171      0.03767937
           14.793840380     -0.03378537      0.17389674
            5.691723632      0.25024179      0.41803643
            2.471919452      0.59511725      0.42585955
            1.133061545      0.24070618      0.10170830
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            9.433006047     -0.00794313     -0.00713936
            2.526243756     -0.07100264     -0.01829277
            0.947368251     -0.17850269      0.07621621
            0.424059444      0.15106351      0.41450986
            0.209845408      0.73549148      0.48896215
            0.108147094      0.27605931      0.10588165
   })
 ]
%
% BASIS SET: (18S,12P) -> [3S,2P]
 phosphorus: "STO-6G": [
  (type: [am = s]
   {exp coef:0} = {
         4857.412371000      0.00916360
          890.601241000      0.04936149
          249.158133100      0.16853830
           85.592543350      0.37056280
           33.238089270      0.41649153
           13.689280690      0.13033408
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          290.664959000     -0.01325279      0.00375970
           57.530181030     -0.04699171      0.03767937
           17.880337380     -0.03378537      0.17389674
            6.879210280      0.25024179      0.41803643
            2.987645712      0.59511725      0.42585955
            1.369456623      0.24070618      0.10170830
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           11.119396520     -0.00794313     -0.00713936
            2.977874272     -0.07100264     -0.01829277
            1.116734493     -0.17850269      0.07621621
            0.499870887      0.15106351      0.41450986
            0.247360628      0.73549148      0.48896215
            0.127481146      0.27605931      0.10588165
   })
 ]
%
% BASIS SET: (18S,12P) -> [3S,2P]
 sulfur: "STO-6G": [
  (type: [am = s]
   {exp coef:0} = {
         5529.038289000      0.00916360
         1013.743118000      0.04936149
          283.608792700      0.16853830
           97.427274710      0.37056280
           37.833861780      0.41649153
           15.582073600      0.13033408
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          345.589679100     -0.01325279      0.00375970
           68.401216550     -0.04699171      0.03767937
           21.259047120     -0.03378537      0.17389674
            8.179121699      0.25024179      0.41803643
            3.552198128      0.59511725      0.42585955
            1.628232301      0.24070618      0.10170830
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           12.944394420     -0.00794313     -0.00713936
            3.466625105     -0.07100264     -0.01829277
            1.300021248     -0.17850269      0.07621621
            0.581913408      0.15106351      0.41450986
            0.287959290      0.73549148      0.48896215
            0.148404298      0.27605931      0.10588165
   })
 ]
%
% BASIS SET: (18S,12P) -> [3S,2P]
 chlorine: "STO-6G": [
  (type: [am = s]
   {exp coef:0} = {
         6236.545525000      0.00916360
         1143.463795000      0.04936149
          319.899963500      0.16853830
          109.894271400      0.37056280
           42.675161410      0.41649153
           17.575988140      0.13033408
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          403.972966000     -0.01325279      0.00375970
           79.956792690     -0.04699171      0.03767937
           24.850511570     -0.03378537      0.17389674
            9.560887526      0.25024179      0.41803643
            4.152299968      0.59511725      0.42585955
            1.903302881      0.24070618      0.10170830
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           13.583528710     -0.00794313     -0.00713936
            3.637791008     -0.07100264     -0.01829277
            1.364210281     -0.17850269      0.07621621
            0.610645599      0.15106351      0.41450986
            0.302177387      0.73549148      0.48896215
            0.155731816      0.27605931      0.10588165
   })
 ]
%
% BASIS SET: (18S,12P) -> [3S,2P]
 argon: "STO-6G": [
  (type: [am = s]
   {exp coef:0} = {
         6994.673814000      0.00916360
         1282.465787000      0.04936149
          358.787711700      0.16853830
          123.253262400      0.37056280
           47.862848560      0.41649153
           19.712564190      0.13033408
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          468.299214800     -0.01325279      0.00375970
           92.688636090     -0.04699171      0.03767937
           28.807559010     -0.03378537      0.17389674
           11.083306310      0.25024179      0.41803643
            4.813487481      0.59511725      0.42585955
            2.206373495      0.24070618      0.10170830
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           16.721909070     -0.00794313     -0.00713936
            4.478277461     -0.07100264     -0.01829277
            1.679401631     -0.17850269      0.07621621
            0.751731041      0.15106351      0.41450986
            0.371993383      0.73549148      0.48896215
            0.191712575      0.27605931      0.10588165
   })
 ]
%
% BASIS SET: (24S,18P) -> [4S,3P]
 potassium: "STO-6G": [
  (type: [am = s]
   {exp coef:0} = {
         8001.321412000      0.00916360
         1467.033522000      0.04936149
          410.423112800      0.16853830
          140.991416300      0.37056280
           54.751092790      0.41649153
           22.549523560      0.13033408
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          543.346505100     -0.01325279      0.00375970
          107.542453400     -0.04699171      0.03767937
           33.424114350     -0.03378537      0.17389674
           12.859461550      0.25024179      0.41803643
            5.584872913      0.59511725      0.42585955
            2.559955878      0.24070618      0.10170830
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           23.293749630     -0.00794313     -0.00713936
            6.238275397     -0.07100264     -0.01829277
            2.339419558     -0.17850269      0.07621621
            1.047167197      0.15106351      0.41450986
            0.518189681      0.73549148      0.48896215
            0.267057110      0.27605931      0.10588165
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.791996035      0.00377506     -0.00705207
            0.898368126     -0.05585965     -0.05259505
            0.383841840     -0.31929460     -0.03773450
            0.191408161     -0.02764780      0.38747730
            0.103313726      0.90491990      0.57916720
            0.057448480      0.34062580      0.12218170
   })
 ]
%
% BASIS SET: (24S,18P) -> [4S,3P]
 calcium: "STO-6G": [
  (type: [am = s]
   {exp coef:0} = {
         8857.157042000      0.00916360
         1623.950048000      0.04936149
          454.322702100      0.16853830
          156.072110000      0.37056280
           60.607367460      0.41649153
           24.961460870      0.13033408
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          617.569099900     -0.01325279      0.00375970
          122.233041900     -0.04699171      0.03767937
           37.989938320     -0.03378537      0.17389674
           14.616098600      0.25024179      0.41803643
            6.347781583      0.59511725      0.42585955
            2.909652740      0.24070618      0.10170830
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           27.906605090     -0.00794313     -0.00713936
            7.473639527     -0.07100264     -0.01829277
            2.802694233     -0.17850269      0.07621621
            1.254537458      0.15106351      0.41450986
            0.620806655      0.73549148      0.48896215
            0.319942364      0.27605931      0.10588165
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            2.525343962      0.00377506     -0.00705207
            0.812568677     -0.05585965     -0.05259505
            0.347182682     -0.31929460     -0.03773450
            0.173127554     -0.02764780      0.38747730
            0.093446656      0.90491990      0.57916720
            0.051961812      0.34062580      0.12218170
   })
 ]
%
% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
 scandium: "STO-6G": [
  (type: [am = s]
   {exp coef:0} = {
         9765.965612000      0.00916360
         1790.579105000      0.04936149
          500.939507300      0.16853830
          172.086240800      0.37056280
           66.826123070      0.41649153
           27.522687850      0.13033408
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          696.541940800     -0.01325279      0.00375970
          137.863828100     -0.04699171      0.03767937
           42.847975020     -0.03378537      0.17389674
           16.485160430      0.25024179      0.41803643
            7.159516407      0.59511725      0.42585955
            3.281730201      0.24070618      0.10170830
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           28.135419240     -0.00794313     -0.00713936
            8.101568293     -0.07100264     -0.01829277
            3.186549647     -0.17850269      0.07621621
            1.456361493      0.15106351      0.41450986
            0.724781612      0.73549148      0.48896215
            0.372220338      0.27605931      0.10588165
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
            3.303913712      0.00663343
            0.951358938      0.05958178
            0.374193289      0.24019496
            0.171019051      0.46481147
            0.085110369      0.34340923
            0.043709456      0.05389057
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            3.495285760      0.00377506     -0.00705207
            1.124662528     -0.05585965     -0.05259505
            0.480529664     -0.31929460     -0.03773450
            0.239622912     -0.02764780      0.38747730
            0.129337933      0.90491990      0.57916720
            0.071919462      0.34062580      0.12218170
   })
 ]
%
% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
 titanium: "STO-6G": [
  (type: [am = s]
   {exp coef:0} = {
        10719.150490000      0.00916360
         1965.344508000      0.04936149
          549.832569200      0.16853830
          188.882327200      0.37056280
           73.348534900      0.41649153
           30.208977240      0.13033408
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          780.265027700     -0.01325279      0.00375970
          154.434812000     -0.04699171      0.03767937
           47.998224460     -0.03378537      0.17389674
           18.466647020      0.25024179      0.41803643
            8.020077386      0.59511725      0.42585955
            3.676188261      0.24070618      0.10170830
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           32.311730000     -0.00794313     -0.00713936
            9.304133165     -0.07100264     -0.01829277
            3.659548520     -0.17850269      0.07621621
            1.672538054      0.15106351      0.41450986
            0.832365338      0.73549148      0.48896215
            0.427471258      0.27605931      0.10588165
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
            9.857130992      0.00663343
            2.838351873      0.05958178
            1.116394855      0.24019496
            0.510230393      0.46481147
            0.253924323      0.34340923
            0.130405899      0.05389057
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            3.945849940      0.00377506     -0.00705207
            1.269638557     -0.05585965     -0.05259505
            0.542472941     -0.31929460     -0.03773450
            0.270511803     -0.02764780      0.38747730
            0.146010401      0.90491990      0.57916720
            0.081190331      0.34062580      0.12218170
   })
 ]
%
% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
 vanadium: "STO-6G": [
  (type: [am = s]
   {exp coef:0} = {
        11727.119580000      0.00916360
         2150.154537000      0.04936149
          601.535755600      0.16853830
          206.643767100      0.37056280
           80.245821780      0.41649153
           33.049660870      0.13033408
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          868.738360600     -0.01325279      0.00375970
          171.945993500     -0.04699171      0.03767937
           53.440686630     -0.03378537      0.17389674
           20.560558390      0.25024179      0.41803643
            8.929464520      0.59511725      0.42585955
            4.093026920      0.24070618      0.10170830
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           36.776928430     -0.00794313     -0.00713936
           10.589882980     -0.07100264     -0.01829277
            4.165266112     -0.17850269      0.07621621
            1.903668182      0.15106351      0.41450986
            0.947390947      0.73549148      0.48896215
            0.486544046      0.27605931      0.10588165
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           17.755123070      0.00663343
            5.112571484      0.05958178
            2.010902367      0.24019496
            0.919050728      0.46481147
            0.457380308      0.34340923
            0.234893173      0.05389057
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            3.945849940      0.00377506     -0.00705207
            1.269638557     -0.05585965     -0.05259505
            0.542472941     -0.31929460     -0.03773450
            0.270511803     -0.02764780      0.38747730
            0.146010401      0.90491990      0.57916720
            0.081190331      0.34062580      0.12218170
   })
 ]
%
% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
 chromium: "STO-6G": [
  (type: [am = s]
   {exp coef:0} = {
        12780.375230000      0.00916360
         2343.267809000      0.04936149
          655.561889800      0.16853830
          225.203202300      0.37056280
           87.452993580      0.41649153
           36.017972220      0.13033408
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          961.961939700     -0.01325279      0.00375970
          190.397372700     -0.04699171      0.03767937
           59.175361530     -0.03378537      0.17389674
           22.766894530      0.25024179      0.41803643
            9.887677808      0.59511725      0.42585955
            4.532246179      0.24070618      0.10170830
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           41.318308000     -0.00794313     -0.00713936
           11.897569080     -0.07100264     -0.01829277
            4.679611797     -0.17850269      0.07621621
            2.138741641      0.15106351      0.41450986
            1.064379017      0.73549148      0.48896215
            0.546624680      0.27605931      0.10588165
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           25.400543230      0.00663343
            7.314063241      0.05958178
            2.876804194      0.24019496
            1.314797293      0.46481147
            0.654329922      0.34340923
            0.336039022      0.05389057
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            4.181372125      0.00377506     -0.00705207
            1.345421481     -0.05585965     -0.05259505
            0.574852381     -0.31929460     -0.03773450
            0.286658269     -0.02764780      0.38747730
            0.154725554      0.90491990      0.57916720
            0.086036466      0.34062580      0.12218170
   })
 ]
%
% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
 manganese: "STO-6G": [
  (type: [am = s]
   {exp coef:0} = {
        13867.594650000      0.00916360
         2542.608299000      0.04936149
          711.330175500      0.16853830
          244.361113600      0.37056280
           94.892571160      0.41649153
           39.082001110      0.13033408
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
         1057.846193000     -0.01325279      0.00375970
          209.375368700     -0.04699171      0.03767937
           65.073708540     -0.03378537      0.17389674
           25.036201230      0.25024179      0.41803643
           10.873239250      0.59511725      0.42585955
            4.984001099      0.24070618      0.10170830
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           46.124000670     -0.00794313     -0.00713936
           13.281363900     -0.07100264     -0.01829277
            5.223892945     -0.17850269      0.07621621
            2.387496625      0.15106351      0.41450986
            1.188175917      0.73549148      0.48896215
            0.610202071      0.27605931      0.10588165
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           32.499861950      0.00663343
            9.358305588      0.05958178
            3.680855890      0.24019496
            1.682276246      0.46481147
            0.837211706      0.34340923
            0.429960168      0.05389057
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            3.717154485      0.00377506     -0.00705207
            1.196052239     -0.05585965     -0.05259505
            0.511032035     -0.31929460     -0.03773450
            0.254833351     -0.02764780      0.38747730
            0.137547860      0.90491990      0.57916720
            0.076484663      0.34062580      0.12218170
   })
 ]
%
% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
 iron: "STO-6G": [
  (type: [am = s]
   {exp coef:0} = {
        15010.965990000      0.00916360
         2752.244183000      0.04936149
          769.978741200      0.16853830
          264.508478800      0.37056280
          102.716382600      0.41649153
           42.304278730      0.13033408
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
         1160.471300000     -0.01325279      0.00375970
          229.687555800     -0.04699171      0.03767937
           71.386721150     -0.03378537      0.17389674
           27.465044720      0.25024179      0.41803643
           11.928087640      0.59511725      0.42585955
            5.467515293      0.24070618      0.10170830
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           51.194006440     -0.00794313     -0.00713936
           14.741267430     -0.07100264     -0.01829277
            5.798109557     -0.17850269      0.07621621
            2.649933133      0.15106351      0.41450986
            1.318781646      0.73549148      0.48896215
            0.677276219      0.27605931      0.10588165
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           38.397757500      0.00663343
           11.056599230      0.05958178
            4.348837299      0.24019496
            1.987566453      0.46481147
            0.989144265      0.34340923
            0.507986966      0.05389057
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            3.280243765      0.00377506     -0.00705207
            1.055469423     -0.05585965     -0.05259505
            0.450965827     -0.31929460     -0.03773450
            0.224880487     -0.02764780      0.38747730
            0.121380619      0.90491990      0.57916720
            0.067494730      0.34062580      0.12218170
   })
 ]
%
% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
 cobalt: "STO-6G": [
  (type: [am = s]
   {exp coef:0} = {
        16150.719390000      0.00916360
         2961.216722000      0.04936149
          828.441726900      0.16853830
          284.592092300      0.37056280
          110.515437500      0.41649153
           45.516360200      0.13033408
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
         1263.277841000     -0.01325279      0.00375970
          250.035653200     -0.04699171      0.03767937
           77.710894650     -0.03378537      0.17389674
           29.898182230      0.25024179      0.41803643
           12.984800910      0.59511725      0.42585955
            5.951884302      0.24070618      0.10170830
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           56.777074510     -0.00794313     -0.00713936
           16.348906790     -0.07100264     -0.01829277
            6.430434366     -0.17850269      0.07621621
            2.938927062      0.15106351      0.41450986
            1.462604102      0.73549148      0.48896215
            0.751137975      0.27605931      0.10588165
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           45.899826030      0.00663343
           13.216813020      0.05958178
            5.198503467      0.24019496
            2.375892770      0.46481147
            1.182401073      0.34340923
            0.607236331      0.05389057
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            3.280243765      0.00377506     -0.00705207
            1.055469423     -0.05585965     -0.05259505
            0.450965827     -0.31929460     -0.03773450
            0.224880487     -0.02764780      0.38747730
            0.121380619      0.90491990      0.57916720
            0.067494730      0.34062580      0.12218170
   })
 ]
%
% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
 nickel: "STO-6G": [
  (type: [am = s]
   {exp coef:0} = {
        17420.877860000      0.00916360
         3194.098886000      0.04936149
          893.593764200      0.16853830
          306.973575500      0.37056280
          119.206822300      0.41649153
           49.095952470      0.13033408
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
         1377.587853000     -0.01325279      0.00375970
          272.660587800     -0.04699171      0.03767937
           84.742707460     -0.03378537      0.17389674
           32.603574070      0.25024179      0.41803643
           14.159754440      0.59511725      0.42585955
            6.490451468      0.24070618      0.10170830
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           61.866739930     -0.00794313     -0.00713936
           17.814471300     -0.07100264     -0.01829277
            7.006877582     -0.17850269      0.07621621
            3.202381203      0.15106351      0.41450986
            1.593716273      0.73549148      0.48896215
            0.818472212      0.27605931      0.10588165
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           51.668022490      0.00663343
           14.877759920      0.05958178
            5.851795470      0.24019496
            2.674469420      0.46481147
            1.330992522      0.34340923
            0.683547261      0.05389057
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            3.495285760      0.00377506     -0.00705207
            1.124662528     -0.05585965     -0.05259505
            0.480529664     -0.31929460     -0.03773450
            0.239622912     -0.02764780      0.38747730
            0.129337933      0.90491990      0.57916720
            0.071919462      0.34062580      0.12218170
   })
 ]
%
% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
 copper: "STO-6G": [
  (type: [am = s]
   {exp coef:0} = {
        18686.508130000      0.00916360
         3426.150811000      0.04936149
          958.513530500      0.16853830
          329.275267400      0.37056280
          127.867221900      0.41649153
           52.662783260      0.13033408
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
         1494.364736000     -0.01325279      0.00375970
          295.773780400     -0.04699171      0.03767937
           91.926270510     -0.03378537      0.17389674
           35.367349700      0.25024179      0.41803643
           15.360064080      0.59511725      0.42585955
            7.040641197      0.24070618      0.10170830
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           67.717670760     -0.00794313     -0.00713936
           19.499241500     -0.07100264     -0.01829277
            7.669539880     -0.17850269      0.07621621
            3.505240396      0.15106351      0.41450986
            1.744438999      0.73549148      0.48896215
            0.895877685      0.27605931      0.10588165
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           57.777532350      0.00663343
           16.636987710      0.05958178
            6.543743805      0.24019496
            2.990713326      0.46481147
            1.488376365      0.34340923
            0.764373632      0.05389057
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            3.495285760      0.00377506     -0.00705207
            1.124662528     -0.05585965     -0.05259505
            0.480529664     -0.31929460     -0.03773450
            0.239622912     -0.02764780      0.38747730
            0.129337933      0.90491990      0.57916720
            0.071919462      0.34062580      0.12218170
   })
 ]
%
% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
 zinc: "STO-6G": [
  (type: [am = s]
   {exp coef:0} = {
        20010.110840000      0.00916360
         3668.831918000      0.04936149
         1026.406959000      0.16853830
          352.598492500      0.37056280
          136.924312700      0.41649153
           56.392993420      0.13033408
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
         1615.891864000     -0.01325279      0.00375970
          319.827170700     -0.04699171      0.03767937
           99.402046280     -0.03378537      0.17389674
           38.243550100      0.25024179      0.41803643
           16.609199870      0.59511725      0.42585955
            7.613211526      0.24070618      0.10170830
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           73.549214990     -0.00794313     -0.00713936
           21.178429330     -0.07100264     -0.01829277
            8.330006498     -0.17850269      0.07621621
            3.807096088      0.15106351      0.41450986
            1.894662316      0.73549148      0.48896215
            0.973026682      0.27605931      0.10588165
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           65.559477870      0.00663343
           18.877791820      0.05958178
            7.425108164      0.24019496
            3.393526794      0.46481147
            1.688842936      0.34340923
            0.867325657      0.05389057
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            4.928899060      0.00377506     -0.00705207
            1.585949893     -0.05585965     -0.05259505
            0.677621909     -0.31929460     -0.03773450
            0.337905747     -0.02764780      0.38747730
            0.182386694      0.90491990      0.57916720
            0.101417679      0.34062580      0.12218170
   })
 ]
%
% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
 gallium: "STO-6G": [
  (type: [am = s]
   {exp coef:0} = {
        21379.000110000      0.00916360
         3919.816268000      0.04936149
         1096.623335000      0.16853830
          376.719712900      0.37056280
          146.291288400      0.41649153
           60.250831310      0.13033408
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
         1739.490009000     -0.01325279      0.00375970
          344.290469300     -0.04699171      0.03767937
          107.005221200     -0.03378537      0.17389674
           41.168765560      0.25024179      0.41803643
           17.879622940      0.59511725      0.42585955
            8.195539368      0.24070618      0.10170830
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           75.546581010     -0.00794313     -0.00713936
           21.753569050     -0.07100264     -0.01829277
            8.556223350     -0.17850269      0.07621621
            3.910484878      0.15106351      0.41450986
            1.946115403      0.73549148      0.48896215
            0.999451035      0.27605931      0.10588165
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           75.546581010      0.00663343
           21.753569050      0.05958178
            8.556223350      0.24019496
            3.910484878      0.46481147
            1.946115403      0.34340923
            0.999451035      0.05389057
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            4.423721040      0.00377506     -0.00705207
            1.423401012     -0.05585965     -0.05259505
            0.608170356     -0.31929460     -0.03773450
            0.303272748     -0.02764780      0.38747730
            0.163693321      0.90491990      0.57916720
            0.091023070      0.34062580      0.12218170
   })
 ]
%
% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
 germanium: "STO-6G": [
  (type: [am = s]
   {exp coef:0} = {
        22778.664930000      0.00916360
         4176.443280000      0.04936149
         1168.418325000      0.16853830
          401.383229700      0.37056280
          155.868853800      0.41649153
           64.195401600      0.13033408
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
         1870.418666000     -0.01325279      0.00375970
          370.204667500     -0.04699171      0.03767937
          115.059334700     -0.03378537      0.17389674
           44.267473320      0.25024179      0.41803643
           19.225393830      0.59511725      0.42585955
            8.812404632      0.24070618      0.10170830
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           85.018164380     -0.00794313     -0.00713936
           24.480902840     -0.07100264     -0.01829277
            9.628952013     -0.17850269      0.07621621
            4.400758337      0.15106351      0.41450986
            2.190107838      0.73549148      0.48896215
            1.124756293      0.27605931      0.10588165
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           85.018164380      0.00663343
           24.480902840      0.05958178
            9.628952013      0.24019496
            4.400758337      0.46481147
            2.190107838      0.34340923
            1.124756293      0.05389057
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            5.461384000      0.00377506     -0.00705207
            1.757285200     -0.05585965     -0.05259505
            0.750827600     -0.31929460     -0.03773450
            0.374410800     -0.02764780      0.38747730
            0.202090520      0.90491990      0.57916720
            0.112374160      0.34062580      0.12218170
   })
 ]
%
% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
 arsenic: "STO-6G": [
  (type: [am = s]
   {exp coef:0} = {
        24237.669880000      0.00916360
         4443.950241000      0.04936149
         1243.257133000      0.16853830
          427.092380000      0.37056280
          165.852469200      0.41649153
           68.307205760      0.13033408
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
         2003.222475000     -0.01325279      0.00375970
          396.490007000     -0.04699171      0.03767937
          123.228798700     -0.03378537      0.17389674
           47.410560570      0.25024179      0.41803643
           20.590438760      0.59511725      0.42585955
            9.438104600      0.24070618      0.10170830
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           95.048955630     -0.00794313     -0.00713936
           27.369260030     -0.07100264     -0.01829277
           10.765015210     -0.17850269      0.07621621
            4.919977830      0.15106351      0.41450986
            2.448505731      0.73549148      0.48896215
            1.257459647      0.27605931      0.10588165
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
           95.048955630      0.00663343
           27.369260030      0.05958178
           10.765015210      0.24019496
            4.919977830      0.46481147
            2.448505731      0.34340923
            1.257459647      0.05389057
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            6.136411062      0.00377506     -0.00705207
            1.974485651     -0.05585965     -0.05259505
            0.843629891     -0.31929460     -0.03773450
            0.420687975     -0.02764780      0.38747730
            0.227068908      0.90491990      0.57916720
            0.126263606      0.34062580      0.12218170
   })
 ]
%
% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
 selenium: "STO-6G": [
  (type: [am = s]
   {exp coef:0} = {
        25726.540130000      0.00916360
         4716.932971000      0.04936149
         1319.627864000      0.16853830
          453.327787100      0.37056280
          176.040445400      0.41649153
           72.503177010      0.13033408
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
         2137.610730000     -0.01325279      0.00375970
          423.088949900     -0.04699171      0.03767937
          131.495730300     -0.03378537      0.17389674
           50.591147130      0.25024179      0.41803643
           21.971769680      0.59511725      0.42585955
           10.071269620      0.24070618      0.10170830
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          105.638954800     -0.00794313     -0.00713936
           30.418640610     -0.07100264     -0.01829277
           11.964412940     -0.17850269      0.07621621
            5.468143358      0.15106351      0.41450986
            2.721309082      0.73549148      0.48896215
            1.397561098      0.27605931      0.10588165
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
          105.638954800      0.00663343
           30.418640610      0.05958178
           11.964412940      0.24019496
            5.468143358      0.46481147
            2.721309082      0.34340923
            1.397561098      0.05389057
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            6.728971226      0.00377506     -0.00705207
            2.165151095     -0.05585965     -0.05259505
            0.925094686     -0.31929460     -0.03773450
            0.461311547     -0.02764780      0.38747730
            0.248995730      0.90491990      0.57916720
            0.138456203      0.34062580      0.12218170
   })
 ]
%
% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
 bromine: "STO-6G": [
  (type: [am = s]
   {exp coef:0} = {
        27275.660770000      0.00916360
         5000.962544000      0.04936149
         1399.089103000      0.16853830
          480.624867400      0.37056280
          186.640700500      0.41649153
           76.868947430      0.13033408
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
         2279.426398000     -0.01325279      0.00375970
          451.157971700     -0.04699171      0.03767937
          140.219561300     -0.03378537      0.17389674
           53.947519390      0.25024179      0.41803643
           23.429444440      0.59511725      0.42585955
           10.739428620      0.24070618      0.10170830
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          116.788161800     -0.00794313     -0.00713936
           33.629044590     -0.07100264     -0.01829277
           13.227145200     -0.17850269      0.07621621
            6.045254920      0.15106351      0.41450986
            3.008517890      0.73549148      0.48896215
            1.545060645      0.27605931      0.10588165
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
          116.788161800      0.00663343
           33.629044590      0.05958178
           13.227145200      0.24019496
            6.045254920      0.46481147
            3.008517890      0.34340923
            1.545060645      0.05389057
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            7.733865882      0.00377506     -0.00705207
            2.488491572     -0.05585965     -0.05259505
            1.063246964     -0.31929460     -0.03773450
            0.530203134     -0.02764780      0.38747730
            0.286180385      0.90491990      0.57916720
            0.159133048      0.34062580      0.12218170
   })
 ]
%
% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
 krypton: "STO-6G": [
  (type: [am = s]
   {exp coef:0} = {
        28853.736440000      0.00916360
         5290.300991000      0.04936149
         1480.035573000      0.16853830
          508.432164700      0.37056280
          197.439087800      0.41649153
           81.316319640      0.13033408
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
         2425.796448000     -0.01325279      0.00375970
          480.128424400     -0.04699171      0.03767937
          149.223556400     -0.03378537      0.17389674
           57.411680850      0.25024179      0.41803643
           24.933932120      0.59511725      0.42585955
           11.429045400      0.24070618      0.10170830
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          128.496576600     -0.00794313     -0.00713936
           37.000471970     -0.07100264     -0.01829277
           14.553212000     -0.17850269      0.07621621
            6.651312517      0.15106351      0.41450986
            3.310132155      0.73549148      0.48896215
            1.699958288      0.27605931      0.10588165
   })
  (type: [(am = d puream = 1)]
   {exp coef:0} = {
          128.496576600      0.00663343
           37.000471970      0.05958178
           14.553212000      0.24019496
            6.651312517      0.46481147
            3.310132155      0.34340923
            1.699958288      0.05389057
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            8.808666254      0.00377506     -0.00705207
            2.834325299     -0.05585965     -0.05259505
            1.211009836     -0.31929460     -0.03773450
            0.603887179     -0.02764780      0.38747730
            0.325951800      0.90491990      0.57916720
            0.181248283      0.34062580      0.12218170
   })
 ]
)
mpqc-2.3.1/lib/basis/tz_LdunningR.kv0000644001335200001440000002035410043114674016664 0ustar  cljanssusers%BASIS "TZ (Dunning)" CARTESIAN
basis:(
%T.H. DUNNING, JR., J. CHEM. PHYS. 55, 716 (1971).
%
%
% BASIS SET: (5s) -> [3s]
 hydrogen: "TZ (Dunning)": [
  (type: [am = s]
   {exp coef:0} = {
           74.690000000      0.02537400
           11.230000000      0.18968400
            2.546000000      0.85293300
   })
  (type: [am = s]
   {exp coef:0} = {
            0.713000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.224900000      1.00000000
   })
 ]
%
% BASIS SET: (10s) -> [4s]
 lithium: "TZ (Dunning)": [
  (type: [am = s]
   {exp coef:0} = {
         1783.000000000      0.00082400
          267.100000000      0.00640300
           60.070000000      0.03323900
           16.780000000      0.12662100
            5.403000000      0.33774900
            1.906000000      0.57566900
            0.263400000      0.06231100
   })
  (type: [am = s]
   {exp coef:0} = {
            0.717900000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.077160000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.028540000      1.00000000
   })
 ]
%
% BASIS SET: (10s) -> [5s]
 beryllium: "TZ (Dunning)": [
  (type: [am = s]
   {exp coef:0} = {
         3630.000000000      0.00083900
          532.300000000      0.00673500
          117.800000000      0.03572600
           32.660000000      0.13863500
           10.480000000      0.38539900
            3.668000000      0.54768800
   })
  (type: [am = s]
   {exp coef:0} = {
            3.668000000      0.21340600
            1.354000000      0.81469200
   })
  (type: [am = s]
   {exp coef:0} = {
            0.389000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.150200000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.052410000      1.00000000
   })
 ]
%
% BASIS SET: (10s,6p) -> [5s,3p]
 boron: "TZ (Dunning)": [
  (type: [am = s]
   {exp coef:0} = {
         6250.000000000      0.00079800
          916.100000000      0.00641000
          202.200000000      0.03429900
           55.830000000      0.13548700
           17.860000000      0.38853200
            6.253000000      0.54775800
   })
  (type: [am = s]
   {exp coef:0} = {
            6.253000000      0.23264300
            2.312000000      0.79721900
   })
  (type: [am = s]
   {exp coef:0} = {
            0.682400000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.260400000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.089400000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
           15.460000000      0.01682200
            3.483000000      0.10087800
            1.066000000      0.33689500
            0.392800000      0.67231700
   })
  (type: [am = p]
   {exp coef:0} = {
            0.150300000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.057220000      1.00000000
   })
 ]
%
% BASIS SET: (10s,6p) -> [5s,3p]
 carbon: "TZ (Dunning)": [
  (type: [am = s]
   {exp coef:0} = {
         9471.000000000      0.00077600
         1398.000000000      0.00621800
          307.500000000      0.03357500
           84.540000000      0.13427800
           26.910000000      0.39366800
            9.409000000      0.54416900
   })
  (type: [am = s]
   {exp coef:0} = {
            9.409000000      0.24807500
            3.500000000      0.78284400
   })
  (type: [am = s]
   {exp coef:0} = {
            1.068000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.400200000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.135100000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
           25.370000000      0.01629500
            5.776000000      0.10209800
            1.787000000      0.34022800
            0.657700000      0.66826900
   })
  (type: [am = p]
   {exp coef:0} = {
            0.248000000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.091060000      1.00000000
   })
 ]
%
% BASIS SET: (10s,6p) -> [5s,3p]
 nitrogen: "TZ (Dunning)": [
  (type: [am = s]
   {exp coef:0} = {
        13520.000000000      0.00076000
         1999.000000000      0.00607600
          440.000000000      0.03284700
          120.900000000      0.13239600
           38.470000000      0.39326100
           13.460000000      0.54633900
   })
  (type: [am = s]
   {exp coef:0} = {
           13.460000000      0.25203600
            4.993000000      0.77938500
   })
  (type: [am = s]
   {exp coef:0} = {
            1.569000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.580000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.192300000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
           35.910000000      0.01691600
            8.480000000      0.10220000
            2.706000000      0.33813400
            0.992100000      0.66928100
   })
  (type: [am = p]
   {exp coef:0} = {
            0.372700000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.134600000      1.00000000
   })
 ]
%
% BASIS SET: (10s,6p) -> [5s,3p]
 oxygen: "TZ (Dunning)": [
  (type: [am = s]
   {exp coef:0} = {
        18050.000000000      0.00075700
         2660.000000000      0.00606600
          585.700000000      0.03278200
          160.900000000      0.13260900
           51.160000000      0.39683900
           17.900000000      0.54257200
   })
  (type: [am = s]
   {exp coef:0} = {
           17.900000000      0.26249000
            6.639000000      0.76982800
   })
  (type: [am = s]
   {exp coef:0} = {
            2.077000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.773600000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.255800000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
           49.830000000      0.01635800
           11.490000000      0.10645300
            3.609000000      0.34930200
            1.321000000      0.65718300
   })
  (type: [am = p]
   {exp coef:0} = {
            0.482100000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.165100000      1.00000000
   })
 ]
%
% BASIS SET: (10s,6p) -> [5s,3p]
 fluorine: "TZ (Dunning)": [
  (type: [am = s]
   {exp coef:0} = {
        23340.000000000      0.00075700
         3431.000000000      0.00608100
          757.700000000      0.03263600
          209.200000000      0.13170400
           66.730000000      0.39624000
           23.370000000      0.54367200
   })
  (type: [am = s]
   {exp coef:0} = {
           23.370000000      0.26489300
            8.624000000      0.76792500
   })
  (type: [am = s]
   {exp coef:0} = {
            2.692000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.009000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.331200000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
           65.660000000      0.01603700
           15.220000000      0.10569700
            4.788000000      0.35022700
            1.732000000      0.65819500
   })
  (type: [am = p]
   {exp coef:0} = {
            0.620600000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.207000000      1.00000000
   })
 ]
%
% BASIS SET: (10s,6p) -> [5s,3p]
 neon: "TZ (Dunning)": [
  (type: [am = s]
   {exp coef:0} = {
        28660.000000000      0.00076700
         4263.000000000      0.00606800
          946.800000000      0.03247400
          261.500000000      0.13146800
           83.340000000      0.39772300
           29.170000000      0.54249100
   })
  (type: [am = s]
   {exp coef:0} = {
           29.170000000      0.26906500
           10.760000000      0.76412100
   })
  (type: [am = s]
   {exp coef:0} = {
            3.343000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            1.241000000      1.00000000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.406300000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
           84.840000000      0.03615400
           19.710000000      0.23950300
            6.219000000      0.34921500
            2.211000000      0.66283900
   })
  (type: [am = p]
   {exp coef:0} = {
            0.785300000      1.00000000
   })
  (type: [am = p]
   {exp coef:0} = {
            0.256600000      1.00000000
   })
 ]
)
mpqc-2.3.1/lib/cca/0000755001335200001440000000000010410320727013322 5ustar  cljanssusersmpqc-2.3.1/lib/cca/sidl/0000755001335200001440000000000010410320727014255 5ustar  cljanssusersmpqc-2.3.1/lib/cca/sidl/chemistry-mpqc.sidl0000644001335200001440000000435610271534710020113 0ustar  cljanssuserspackage MPQC version 0.2 {

  class Chemistry_MoleculeViewer implements-all Chemistry.MoleculeViewer,
    gov.cca.Component, gov.cca.Port {};

  class Chemistry_QC_Model implements-all Chemistry.QC.Model {
    void initialize_parsedkeyval(in string keyword, in string input);
    void initialize_parsedkeyval_file(in string keyword, in string filename);
    void initialize_aggregatekeyval(in string keyword, in string input,
                                    in opaque describedclass);
    void initialize_pointer(in opaque ptr);
  };

  class Chemistry_QC_ModelFactory implements-all Chemistry.QC.ModelFactory,
    gov.cca.Component, gov.cca.Port {};

  class Physics_Units implements-all Physics.Units {};

  class GaussianBasis_Shell implements-all 
    Chemistry.QC.GaussianBasis.Shell{
      void initialize(in opaque scshell);
  };
  class GaussianBasis_Atomic implements-all 
    Chemistry.QC.GaussianBasis.Atomic{
      void initialize(in opaque scbasis, in int atomnum);  
  };
  class GaussianBasis_Molecular implements-all 
    Chemistry.QC.GaussianBasis.Molecular{
      void initialize(in opaque scbasis, in string label);
      opaque sc_gbs_pointer();
  };

  class IntegralEvaluatorFactory
    implements-all Chemistry.QC.GaussianBasis.IntegralEvaluatorFactory,
    gov.cca.Component, gov.cca.Port {};

  class IntegralEvaluator2 implements-all
    Chemistry.QC.GaussianBasis.IntegralEvaluator2{
      void set_integral_package(in string label); 
    };
  class IntegralEvaluator3 implements-all
    Chemistry.QC.GaussianBasis.IntegralEvaluator3{
      void set_integral_package(in string label);
    };
  class IntegralEvaluator4 implements-all
    Chemistry.QC.GaussianBasis.IntegralEvaluator4{
      void set_integral_package(in string label);
    };
 
  class ChemistryOpt_CoordinateModel implements-all ChemistryOpt.CoordinateModel,
    gov.cca.Component, gov.cca.Port{};

  class ComponentFactory implements-all ccaffeine.ports.ComponentFactory {
    void addDescription(in string className, in string classAlias);
  };

  class ComponentClassDescription implements-all gov.cca.ComponentClassDescription {
    void initialize(in string className, in string classAlias);
  };

  class SimpleDriver implements-all gov.cca.Component, gov.cca.ports.GoPort { };

};
mpqc-2.3.1/lib/cca/Makefile0000644001335200001440000000177310175555423015005 0ustar  cljanssusersTOPDIR=../..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif

include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile

FILES = $(shell echo `find repo`) 

install:: components.cca
	$(INSTALL) $(INSTALLDIROPT) $(installroot)$(libdir)/cca
	$(INSTALL) $(INSTALLIBOPT) components.cca $(installroot)$(libdir)/cca

install_devel:: $(SRCDIR)/sidl/chemistry-mpqc.sidl
	$(INSTALL) $(INSTALLDIROPT) $(installroot)$(libdir)/cca
	$(INSTALL) $(INSTALLDIROPT) $(installroot)$(libdir)/cca/sidl
	$(INSTALL) $(INSTALLLIBOPT) $(SRCDIR)/sidl/chemistry-mpqc.sidl \
          $(installroot)$(libdir)/cca/sidl
	for i in $(FILES); do \
         if test -d $${i}; then \
          $(INSTALL) $(INSTALLDIROPT) $${i} $(installroot)$(libdir)/cca; \
         else \
          $(INSTALL) -D $(INSTALLLIBOPT) $${i} \
            $(installroot)$(libdir)/cca/$${i}; \
         fi; \
        done

clean:: oclean
	if test -d repo; then \
	  rm -rf repo; \
        fi

oclean::
	/bin/rm -f lib*.a
	/bin/rm -f lib*.so*
	/bin/rm -f lib*.la
	/bin/rm -rf .libs

dclean::

mpqc-2.3.1/lib/cca/components.cca.in0000644001335200001440000000350010271534710016566 0ustar  cljanssusers


  
    
    
    
    
    
    
    
    
    
  


    
      
   


   
      
   


   
      
   


   
      
   


   
      
   


mpqc-2.3.1/lib/elisp/0000755001335200001440000000000010410320727013710 5ustar  cljanssusersmpqc-2.3.1/lib/elisp/Makefile0000644001335200001440000000045207614347201015361 0ustar  cljanssusersTOPDIR=../..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif

include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile

include $(SRCDIR)/$(TOPDIR)/lib/GlobalRules

install::
	$(INSTALL) $(INSTALLDIROPT) $(installroot)$(scdatadir)/elisp
	$(INSTALL) $(INSTALLLIBOPT) $(SRCDIR)/*.el $(installroot)$(scdatadir)/elisp
mpqc-2.3.1/lib/elisp/SC.el0000644001335200001440000003024007567477307014570 0ustar  cljanssusers;;
;; SC.el: stuff for formatting files in the SC libraries
;;
;; Copyright (C) 1996 Limit Point Systems, Inc.
;;
;; Author: Curtis Janssen 
;; Maintainer: SNL
;;
;; This file is part of MPQC.
;;
;; MPQC is free software; you can redistribute it and/or modify
;; it under the terms of the GNU General Public License as published by
;; the Free Software Foundation; either version 2, or (at your option)
;; any later version.
;;
;; MPQC is distributed in the hope that it will be useful,
;; but WITHOUT ANY WARRANTY; without even the implied warranty of
;; MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
;; GNU General Public License for more details.
;;
;; You should have received a copy of the GNU General Public License
;; along with the MPQC; see the file COPYING.  If not, write to
;; the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
;;
;; The U.S. Government is granted a limited license as per AL 91-7.
;;

(require 'cc-mode)
(cond ((> emacs-major-version 19) (c-initialize-cc-mode)))

(setq clj-c-basic-half-offset 2)

(defun clj-adaptive-block-open (langelem)
  ;; when substatement is on semantics list, return
  ;; -(c-basic-offset - clj-c-basic-half-offset) to give a
  ;; total offset of clj-c-basic-half-offset,
  ;; otherwise return clj-c-basic-half-offset
  (if (assq 'substatement c-semantics)
      (+ clj-c-basic-half-offset (- c-basic-offset))
    clj-c-basic-half-offset))

(defun clj-lineup-math (langelem)
  ;; line up math statement-cont so that stuff after the "+", "-", etc
  ;; lines up with the stuff after the equals
  (save-excursion
    (let ((adjustment (progn
                        (beginning-of-line)
                        (skip-chars-forward " \t" (c-point 'eol))
                        (- (current-column)
                           (progn (skip-chars-forward " \t+-/*" (c-point 'eol))
                                  (current-column)))))
          (curcol (progn
		    (goto-char (cdr langelem))
		    (current-column))))
      (skip-chars-forward "^=" (c-point 'eol))
      (if (/= (following-char) ?=)
	  ;; there's no equal sign on the line
	  c-basic-offset
	;; calculate indentation column after equals and ws and sign
	(forward-char 1)
	(skip-chars-forward " \t-")
	(+ (- (current-column) curcol) adjustment))
      )))

(defun clj-adaptive-block-close (langelem)
  ;; these closes blocks in a way that is consistent with the way
  ;; clj-adaptive-statement-block-intro indents the first statement
  (- (clj-adaptive-statement-block-intro langelem)
     (- c-basic-offset clj-c-basic-half-offset))
)

(defun clj-adaptive-statement-block-intro (langelem)
  ;; this lines up the first statement in a block by a full basic
  ;; offset, unless we are lining up to a "{" which is already
  ;; half indented
  (save-excursion
    (progn
      (goto-char (cdr langelem))
      (if (/= (following-char) ?{)
          ;; next char is not a "{"
          c-basic-offset
        ;; use remainder of half offset
        (- c-basic-offset clj-c-basic-half-offset))
      )))

(defun clj-condensed-adaptive-statement-block-intro (langelem)
  ;; this lines up the first statement in a block by a full basic
  ;; offset, unless we are lining up to a "{" which is already
  ;; indented
  (save-excursion
    (progn
      (goto-char (cdr langelem))
      (if (/= (following-char) ?{)
          ;; next char is not a "{"
          c-basic-offset
        ;; we're already indendted
        0)
      )))

(defun clj-condensed-adaptive-block-close (langelem)
  ;; these closes blocks in a way that is consistent with the way
  ;; clj-condensed-adaptive-statement-block-intro indents the first statement
  (clj-condensed-adaptive-statement-block-intro langelem)
)

;;
;; this is the style to use when editting Ed's files
;;
(c-add-style "ETS" '((c-basic-offset . 2)
                     (c-offsets-alist . ((access-label      . -)
                                         (inclass           . ++)
                                         (label             . 0)
                                         ))
                     )
             )

;;
;; this is the style to use when editing Curt's files
;;
(c-add-style "CLJ" '(
    (c-offsets-alist . (
        (block-open      . clj-adaptive-block-open)
        (statement       . c-lineup-runin-statements)
        (statement-cont  . clj-lineup-math)
        (statement-block-intro . clj-adaptive-statement-block-intro)
        (defun-block-intro . 2)
        (inher-intro . 2)
        (access-label . -2)
        (block-close . clj-adaptive-block-close)
        (member-init-intro . 2)
        )
    ))
)

;;
;; Curt's other style
;;
(c-add-style "CLJ-CONDENSED" '(
    ;(c-echo-syntactic-information-p . t)
    (c-basic-offset . 2)
    (c-offsets-alist . (
       (statement-block-intro . clj-condensed-adaptive-statement-block-intro)
       (statement-cont . c-lineup-math)
       (inclass . ++)
       (access-label . -)
       (block-close . clj-condensed-adaptive-statement-block-intro)
       (substatement-open . +)
       (block-open . +)
       )
    ))
)

(defun clj-condensed-style ()
  "Change to condensed C indentation"
  (interactive)
  (c-set-style "CLJ-CONDENSED")
  )
(defun clj-style ()
  "Change to insane C indentation"
  (interactive)
  (c-set-style "CLJ")
  )
(defun ets-style ()
  "Change to sensible C indentation"
  (interactive)
  (c-set-style "ETS")
  )

(define-key c-mode-map "\C-ce" 'ets-style)
(define-key c-mode-map "\C-cj" 'clj-style)
(define-key c-mode-map "\C-cc" 'clj-condensed-style)
(define-key c-mode-map "\C-j"  'reindent-then-newline-and-indent)
(define-key c-mode-map "\C-m"  'newline-and-indent)

(define-key c++-mode-map "\C-ce" 'ets-style)
(define-key c++-mode-map "\C-cj" 'clj-style)
(define-key c++-mode-map "\C-cc" 'clj-condensed-style)
(define-key c++-mode-map "\C-j"  'reindent-then-newline-and-indent)
(define-key c++-mode-map "\C-m"  'newline-and-indent)

(define-key java-mode-map "\C-ce" 'ets-style)
(define-key java-mode-map "\C-cj" 'clj-style)
(define-key java-mode-map "\C-cc" 'clj-condensed-style)
(define-key java-mode-map "\C-j"  'reindent-then-newline-and-indent)
(define-key java-mode-map "\C-m"  'newline-and-indent)

;;
;; stuff for CLJ's compile hacks
;;

(defun compile-modify-path (thisdir)
  (let ((tmpdir (expand-file-name thisdir)))
    (setq thisdir "")
    (while (>= (length tmpdir) (length sc-src-dir))
      (if (string= (substring tmpdir 0 (length sc-src-dir)) sc-src-dir)
          (let ()
            (setq thisdir (concat thisdir sc-arch-dir))
            (setq tmpdir (substring tmpdir (length sc-src-dir) nil))
            )
        (let ()
          (setq thisdir (concat thisdir (substring tmpdir 0 1)))
          (setq tmpdir (substring tmpdir 1 nil))
          )
        )
      )
    (setq thisdir (concat thisdir tmpdir))
    )
  thisdir
)

;;
;; stuff for inserting copyleft notices
;;

(defvar copyleft-owner "Limit Point Systems, Inc."
  "This is the owner of the copyleft.  Defaults to LPS.")

(defun set-copyleft-owner (owner)
  "Set the copyleft-owner variable."
  (interactive (list (read-from-minibuffer "Copyleft Owner: "
                                           copyleft-owner nil nil nil)))
  (setq copyleft-owner owner))

(defvar copyleft-author user-full-name
  "This is the author of the file.  Defaults to the user editing the file.")

(defun set-copyleft-author (author)
  "Set the copyleft-author variable."
  (interactive (list (read-from-minibuffer "Author: "
                                           copyleft-author nil nil nil)))
  (setq copyleft-author author))

(defvar copyleft-address user-mail-address
  "This is the email address of the author of the file.  Defaults to the
   address of the user editing the file.")

(defun set-copyleft-address (address)
  "Set the copyleft-address variable."
  (interactive (list (read-from-minibuffer "E-mail address: "
                                           copyleft-address nil nil nil)))
  (setq copyleft-address address))

(defvar copyleft-maintainer "LPS"
  "This is the official maintaner of the file. Defaults to LPS")

(defun set-copyleft-maintainer (maintainer)
  "Set the copyleft-maintainer variable."
  (interactive (list (read-from-minibuffer "Maintainer: "
                                           copyleft-maintainer nil nil nil)))
  (setq copyleft-maintainer maintainer))

(defvar copyleft-default-comment-start "#"
  "The default symbol to use to begin a comment. Defaults to \"#\".")

(defvar copyleft-default-comment-cont "#"
  "The default symbol to use to continue a comment. Defaults to \"#\".")

(defvar copyleft-default-comment-end "#"
  "The default symbol to use to end a comment. Defaults to \"#\".")

(defun copyleft-set-comments (start cont end)
  "Set the comment symbols.

   (copyleft-set-comments START CONT END)"
  (interactive (list (read-from-minibuffer "Comment start: "
                              copyleft-default-comment-start nil nil nil)
                     (read-from-minibuffer "Comment continue: "
                              copyleft-default-comment-cont nil nil nil)
                     (read-from-minibuffer "Comment end: "
                              copyleft-default-comment-end nil nil nil)
                     ))

  (setq copyleft-default-comment-start start)
  (setq copyleft-default-comment-cont cont)
  (setq copyleft-default-comment-end end)
)

(defun insert-copyleft ()
  "Insert the notice."
  (interactive)
  (set-window-point (display-buffer (current-buffer)) (point-min))
  (cond ((eq major-mode 'c++-mode)
         (setq comment-start "//")
         (setq comment-cont "//")
         (setq comment-end "//")
         )
        ((eq major-mode 'c-mode)
         (setq comment-start "/*")
         (setq comment-cont " *")
         (setq comment-end " */")
         )
        ((eq major-mode 'emacs-lisp-mode)
         (setq comment-start ";;")
         (setq comment-cont ";;")
         (setq comment-end ";;")
         )
        ((eq major-mode 'makefile-mode)
         (setq comment-start "#")
         (setq comment-cont "#")
         (setq comment-end "#")
         )
        ('t
         (setq comment-start copyleft-default-comment-start)
         (setq comment-cont copyleft-default-comment-cont)
         (setq comment-end copyleft-default-comment-end)
         )
        )

  (setq description (read-from-minibuffer "Description: "))

  (insert comment-start "\n")
  (insert comment-cont " " (file-name-nondirectory buffer-file-name) 
      (cond ((not (string= description "")) (concat " --- " description "\n"))
            ('t "\n")))
  (insert comment-cont "\n")
  (insert comment-cont " Copyright (C) "
          (substring (current-time-string) 20) " "
          copyleft-owner "\n")
  (insert comment-cont "\n")
  (insert comment-cont " Author: " copyleft-author " <" copyleft-address ">\n")
  (insert comment-cont " Maintainer: " copyleft-maintainer "\n")
  (insert comment-cont "\n")
  (insert comment-cont " This file is part of the SC Toolkit.\n")
  (insert comment-cont "\n")

  (insert comment-cont " The SC Toolkit is free software; you can redistribute it and/or modify\n")
  (insert comment-cont " it under the terms of the GNU Library General Public License as published by\n")
  (insert comment-cont " the Free Software Foundation; either version 2, or (at your option)\n")
  (insert comment-cont " any later version.\n")
  (insert comment-cont "\n")

  (insert comment-cont " The SC Toolkit is distributed in the hope that it will be useful,\n")
  (insert comment-cont " but WITHOUT ANY WARRANTY; without even the implied warranty of\n")
  (insert comment-cont " MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the\n")
  (insert comment-cont " GNU Library General Public License for more details.\n")
  (insert comment-cont "\n")

  (insert comment-cont " You should have received a copy of the GNU Library General Public License\n")
  (insert comment-cont " along with the SC Toolkit; see the file COPYING.LIB.  If not, write to\n")
  (insert comment-cont " the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.\n")
  (insert comment-cont "\n")

  (insert comment-cont " The U.S. Government is granted a limited license as per AL 91-7.\n")
  (insert comment-end "\n")
)

(define-key c-mode-map "\C-ci" 'insert-copyleft)
(define-key c++-mode-map "\C-ci" 'insert-copyleft)
(define-key java-mode-map "\C-ci" 'insert-copyleft)
mpqc-2.3.1/lib/elisp/compile.el0000644001335200001440000014427407333615131015704 0ustar  cljanssusers;;; compile.el --- run compiler as inferior of Emacs, parse error messages.

;; Copyright (C) 1985, 86, 87, 93, 94 Free Software Foundation, Inc.

;; Author: Roland McGrath 
;; Maintainer: FSF
;; Keywords: tools, processes

;; This file is part of GNU Emacs.

;; GNU Emacs is free software; you can redistribute it and/or modify
;; it under the terms of the GNU General Public License as published by
;; the Free Software Foundation; either version 2, or (at your option)
;; any later version.

;; GNU Emacs is distributed in the hope that it will be useful,
;; but WITHOUT ANY WARRANTY; without even the implied warranty of
;; MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
;; GNU General Public License for more details.

;; You should have received a copy of the GNU General Public License
;; along with GNU Emacs; see the file COPYING.  If not, write to
;; the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.

;;; Commentary:

;; This package provides the compile and grep facilities documented in
;; the Emacs user's manual.

;;; Code:

;;;###autoload
(defvar compilation-mode-hook nil
  "*List of hook functions run by `compilation-mode' (see `run-hooks').")

;;;###autoload
(defconst compilation-window-height nil
  "*Number of lines in a compilation window.  If nil, use Emacs default.")

(defvar compilation-error-list nil
  "List of error message descriptors for visiting erring functions.
Each error descriptor is a cons (or nil).  Its car is a marker pointing to
an error message.  If its cdr is a marker, it points to the text of the
line the message is about.  If its cdr is a cons, it is a list
\(\(DIRECTORY . FILE\) LINE [COLUMN]\).  Or its cdr may be nil if that
error is not interesting.

The value may be t instead of a list; this means that the buffer of
error messages should be reparsed the next time the list of errors is wanted.

Some other commands (like `diff') use this list to control the error
message tracking facilites; if you change its structure, you should make
sure you also change those packages.  Perhaps it is better not to change
it at all.")

(defvar compilation-old-error-list nil
  "Value of `compilation-error-list' after errors were parsed.")

(defvar compilation-parse-errors-function 'compilation-parse-errors 
  "Function to call to parse error messages from a compilation.
It takes args LIMIT-SEARCH and FIND-AT-LEAST.
If LIMIT-SEARCH is non-nil, don't bother parsing past that location.
If FIND-AT-LEAST is non-nil, don't bother parsing after finding that 
many new errors.
It should read in the source files which have errors and set
`compilation-error-list' to a list with an element for each error message
found.  See that variable for more info.")

;;;###autoload
(defvar compilation-buffer-name-function nil
  "Function to compute the name of a compilation buffer.
The function receives one argument, the name of the major mode of the
compilation buffer.  It should return a string.
nil means compute the name with `(concat \"*\" (downcase major-mode) \"*\")'.")

;;;###autoload
(defvar compilation-finish-function nil
  "*Function to call when a compilation process finishes.
It is called with two arguments: the compilation buffer, and a string
describing how the process finished.")

(defvar compilation-last-buffer nil
  "The most recent compilation buffer.
A buffer becomes most recent when its compilation is started
or when it is used with \\[next-error] or \\[compile-goto-error].")

(defvar compilation-in-progress nil
  "List of compilation processes now running.")
(or (assq 'compilation-in-progress minor-mode-alist)
    (setq minor-mode-alist (cons '(compilation-in-progress " Compiling")
				 minor-mode-alist)))

(defvar compilation-parsing-end nil
  "Position of end of buffer when last error messages were parsed.")

(defvar compilation-error-message "No more errors"
  "Message to print when no more matches are found.")

(defvar compilation-num-errors-found)

(defvar compilation-error-regexp-alist
  '(
    ;; NOTE!  This first one is repeated in grep-regexp-alist, below.

    ;; 4.3BSD grep, cc, lint pass 1:
    ;; 	/usr/src/foo/foo.c(8): warning: w may be used before set
    ;; or GNU utilities:
    ;; 	foo.c:8: error message
    ;; or HP-UX 7.0 fc:
    ;; 	foo.f          :16    some horrible error message
    ;;
    ;; We'll insist that the number be followed by a colon or closing
    ;; paren, because otherwise this matches just about anything
    ;; containing a number with spaces around it.
    ("\n\\([^:( \t\n]+\\)[:(][ \t]*\\([0-9]+\\)[:) \t]" 1 2)

    ;; 4.3BSD lint pass 2
    ;; 	strcmp: variable # of args. llib-lc(359)  ::  /usr/src/foo/foo.c(8)
    ("[ \t:]\\([^:( \t\n]+\\)[:(](+[ \t]*\\([0-9]+\\))[:) \t]*$" 1 2)

    ;; 4.3BSD lint pass 3
    ;; 	bloofle defined( /users/wolfgang/foo.c(4) ), but never used
    ;; This used to be
    ;; ("[ \t(]+\\([^:( \t\n]+\\)[:( \t]+\\([0-9]+\\)[:) \t]+" 1 2)
    ;; which is regexp Impressionism - it matches almost anything!
    ("([ \t]*\\([^:( \t\n]+\\)[:(][ \t]*\\([0-9]+\\))" 1 2)

    ;; Ultrix 3.0 f77:
    ;;  fort: Severe: addstf.f, line 82: Missing operator or delimiter symbol
    ("\nfort: [^:\n]*: \\([^ \n]*\\), line \\([0-9]+\\):" 1 2)
    ;;  Error on line 3 of t.f: Execution error unclassifiable statement    
    ;; Unknown who does this:
    ;;  Line 45 of "foo.c": bloofel undefined
    ;; Absoft FORTRAN 77 Compiler 3.1.3
    ;;  error on line 19 of fplot.f: spelling error?
    ;;  warning on line 17 of fplot.f: data type is undefined for variable d
    ("\\(\n\\|on \\)[Ll]ine[ \t]+\\([0-9]+\\)[ \t]+\
of[ \t]+\"?\\([^\":\n]+\\)\"?:" 3 2)

    ;; Apollo cc, 4.3BSD fc:
    ;;	"foo.f", line 3: Error: syntax error near end of statement
    ;; IBM RS6000:
    ;;  "vvouch.c", line 19.5: 1506-046 (S) Syntax error.
    ;; Unknown compiler:
    ;;  File "foobar.ml", lines 5-8, characters 20-155: blah blah
    ;; Microtec mcc68k:
    ;;  "foo.c", line 32 pos 1; (E) syntax error; unexpected symbol: "lossage"
    ("\"\\([^,\" \n\t]+\\)\", lines? \\([0-9]+\\)[:., -]" 1 2)

    ;; MIPS RISC CC - the one distributed with Ultrix:
    ;;	ccom: Error: foo.c, line 2: syntax error
    ;; DEC AXP OSF/1 cc
    ;;  /usr/lib/cmplrs/cc/cfe: Error: foo.c: 1: blah blah 
    ("rror: \\([^,\" \n\t]+\\)[,:] \\(line \\)?\\([0-9]+\\):" 1 3)

    ;; IBM AIX PS/2 C version 1.1:
    ;;	****** Error number 140 in line 8 of file errors.c ******
    ("in line \\([0-9]+\\) of file \\([^ \n]+[^. \n]\\)\\.? " 2 1)
    ;; IBM AIX lint is too painful to do right this way.  File name
    ;; prefixes entire sections rather than being on each line.

    ;; Lucid Compiler, lcc 3.x
    ;; E, file.cc(35,52) Illegal operation on pointers
    ("\n[EW], \\([^(\n]*\\)(\\([0-9]+\\),[ \t]*\\([0-9]+\\)" 1 2 3)

    )
  "Alist that specifies how to match errors in compiler output.
Each element has the form (REGEXP FILE-IDX LINE-IDX [COLUMN-IDX]).
If REGEXP matches, the FILE-IDX'th subexpression gives the file name, and
the LINE-IDX'th subexpression gives the line number.  If COLUMN-IDX is
given, the COLUMN-IDX'th subexpression gives the column number on that line.")

(defvar compilation-read-command t
  "If not nil, M-x compile reads the compilation command to use.
Otherwise, M-x compile just uses the value of `compile-command'.")

(defvar compilation-ask-about-save t
  "If not nil, M-x compile asks which buffers to save before compiling.
Otherwise, it saves all modified buffers without asking.")

(defvar grep-regexp-alist
  '(("^\\([^:( \t\n]+\\)[:( \t]+\\([0-9]+\\)[:) \t]" 1 2))
  "Regexp used to match grep hits.  See `compilation-error-regexp-alist'.")

(defvar grep-command "grep -n "
  "Last grep command used in \\{grep}; default for next grep.")

;;;###autoload
(defvar compilation-search-path '(nil)
  "*List of directories to search for source files named in error messages.
Elements should be directory names, not file names of directories.
nil as an element means to try the default directory.")

(defvar compile-command "make -k "
  "Last shell command used to do a compilation; default for next compilation.

Sometimes it is useful for files to supply local values for this variable.
You might also use mode hooks to specify it in certain modes, like this:

    (setq c-mode-hook
      '(lambda () (or (file-exists-p \"makefile\") (file-exists-p \"Makefile\")
		      (progn (make-local-variable 'compile-command)
			     (setq compile-command
				    (concat \"make -k \"
					    buffer-file-name))))))")

(defconst compilation-enter-directory-regexp
  ": Entering directory `\\(.*\\)'$"
  "Regular expression matching lines that indicate a new current directory.
This must contain one \\(, \\) pair around the directory name.

The default value matches lines printed by the `-w' option of GNU Make.")

(defconst compilation-leave-directory-regexp
  ": Leaving directory `\\(.*\\)'$"
  "Regular expression matching lines that indicate restoring current directory.
This may contain one \\(, \\) pair around the name of the directory
being moved from.  If it does not, the last directory entered \(by a
line matching `compilation-enter-directory-regexp'\) is assumed.

The default value matches lines printed by the `-w' option of GNU Make.")

(defvar compilation-directory-stack nil
  "Stack of previous directories for `compilation-leave-directory-regexp'.
The head element is the directory the compilation was started in.")

;; History of compile commands.
(defvar compile-history nil)
;; History of grep commands.
(defvar grep-history nil)

;;;###autoload
(defun compile (command)
  "Compile the program including the current buffer.  Default: run `make'.
Runs COMMAND, a shell command, in a separate process asynchronously
with output going to the buffer `*compilation*'.

You can then use the command \\[next-error] to find the next error message
and move to the source code that caused it.

To run more than one compilation at once, start one and rename the
\`*compilation*' buffer to some other name with \\[rename-buffer].
Then start the next one.

The name used for the buffer is actually whatever is returned by
the function in `compilation-buffer-name-function', so you can set that
to a function that generates a unique name."
  (interactive
   (if compilation-read-command
       (list (read-from-minibuffer "Compile command: "
                                 compile-command nil nil
                                 '(compile-history . 1)))
     (list compile-command)))
  (setq compile-command command)
  (save-some-buffers (not compilation-ask-about-save) nil)
  (compile-internal compile-command "No more errors"))

;;;###autoload
(defun grep (command-args)
  "Run grep, with user-specified args, and collect output in a buffer.
While grep runs asynchronously, you can use the \\[next-error] command
to find the text that grep hits refer to.

This command uses a special history list for its arguments, so you can
easily repeat a grep command."
  (interactive
   (list (read-from-minibuffer "Run grep (like this): "
			       grep-command nil nil 'grep-history)))
  (compile-internal (concat command-args " /dev/null")
		    "No more grep hits" "grep"
		    ;; Give it a simpler regexp to match.
		    nil grep-regexp-alist))

(defun compile-internal (command error-message
				 &optional name-of-mode parser regexp-alist
				 name-function)
  "Run compilation command COMMAND (low level interface).
ERROR-MESSAGE is a string to print if the user asks to see another error
and there are no more errors.  Third argument NAME-OF-MODE is the name
to display as the major mode in the compilation buffer.

Fourth arg PARSER is the error parser function (nil means the default).  Fifth
arg REGEXP-ALIST is the error message regexp alist to use (nil means the
default).  Sixth arg NAME-FUNCTION is a function called to name the buffer (nil
means the default).  The defaults for these variables are the global values of
\`compilation-parse-errors-function', `compilation-error-regexp-alist', and
\`compilation-buffer-name-function', respectively.

Returns the compilation buffer created."
  (let (outbuf)
    (save-excursion
      (or name-of-mode
	  (setq name-of-mode "Compilation"))
      (setq outbuf
	    (get-buffer-create
	     (funcall (or name-function compilation-buffer-name-function
			  (function (lambda (mode)
				      (concat "*" (downcase mode) "*"))))
		      name-of-mode)))
      (set-buffer outbuf)
      (let ((comp-proc (get-buffer-process (current-buffer))))
	(if comp-proc
	    (if (or (not (eq (process-status comp-proc) 'run))
		    (yes-or-no-p
		     (format "A %s process is running; kill it? "
			     name-of-mode)))
		(condition-case ()
		    (progn
		      (interrupt-process comp-proc)
		      (sit-for 1)
		      (delete-process comp-proc))
		  (error nil))
	      (error "Cannot have two processes in `%s' at once"
		     (buffer-name))
	      )))
      ;; In case the compilation buffer is current, make sure we get the global
      ;; values of compilation-error-regexp-alist, etc.
      (kill-all-local-variables))
    (let ((regexp-alist (or regexp-alist compilation-error-regexp-alist))
	  (parser (or parser compilation-parse-errors-function))
	  (thisdir default-directory)
	  outwin) 
      (save-excursion
	;; Clear out the compilation buffer and make it writable.
	;; Change its default-directory to the directory where the compilation
	;; will happen, and insert a `cd' command to indicate this.
	(set-buffer outbuf)
	(setq buffer-read-only nil)
	(erase-buffer)
        ;; BEGIN C JANSSEN ADDITIONS
        (if (and (not (string= name-of-mode "grep"))
                 (fboundp 'compile-modify-path))
            (setq thisdir (compile-modify-path thisdir))
          )
        ;; END C JANSSEN ADDITIONS
	(setq default-directory thisdir)
	(insert "cd " thisdir "\n" command "\n")
	(set-buffer-modified-p nil))
      ;; If we're already in the compilation buffer, go to the end
      ;; of the buffer, so point will track the compilation output.
      (if (eq outbuf (current-buffer))
	  (goto-char (point-max)))
      ;; Pop up the compilation buffer.
      (setq outwin (display-buffer outbuf))
      (save-excursion
	(set-buffer outbuf)
	(compilation-mode)
	(buffer-disable-undo (current-buffer))
	;; (setq buffer-read-only t)  ;;; Non-ergonomic.
	(set (make-local-variable 'compilation-parse-errors-function) parser)
	(set (make-local-variable 'compilation-error-message) error-message)
	(set (make-local-variable 'compilation-error-regexp-alist) regexp-alist)
	(setq default-directory thisdir
	      compilation-directory-stack (list default-directory))
	(set-window-start outwin (point-min))
	(setq mode-name name-of-mode)
	(or (eq outwin (selected-window))
        ;; BEGIN C JANSSEN MODS
            ;; goto the end of the buffer instead of the beginning
	    ;;(set-window-point outwin (point-min)))
	    (set-window-point outwin (point-max)))
        ;; END C JANSSEN MODS
	(and compilation-window-height
	     (= (window-width outwin) (frame-width))
	     (let ((w (selected-window)))
	       (unwind-protect
		   (progn
		     (select-window outwin)
		     (enlarge-window (- compilation-window-height
					(window-height))))
		 (select-window w))))
	;; Start the compilation.
	(if (fboundp 'start-process)
	    (let ((proc (start-process-shell-command (downcase mode-name)
						     outbuf
						     command)))
	      (set-process-sentinel proc 'compilation-sentinel)
	      (set-process-filter proc 'compilation-filter)
	      (set-marker (process-mark proc) (point) outbuf)
	      (setq compilation-in-progress 
		    (cons proc compilation-in-progress)))
	  ;; No asynchronous processes available
	  (message (format "Executing `%s'..." command))
	  (let ((status (call-process shell-file-name nil outbuf nil "-c"
				      command))))
	  (message (format "Executing `%s'...done" command)))))
    ;; Make it so the next C-x ` will use this buffer.
    (setq compilation-last-buffer outbuf)))

(defvar compilation-minor-mode-map
  (let ((map (make-sparse-keymap)))
    (define-key map [mouse-2] 'compile-mouse-goto-error)
    (define-key map "\C-c\C-c" 'compile-goto-error)
    (define-key map "\C-c\C-k" 'kill-compilation)
    (define-key map "\M-n" 'compilation-next-error)
    (define-key map "\M-p" 'compilation-previous-error)
    (define-key map "\M-{" 'compilation-previous-file)
    (define-key map "\M-}" 'compilation-next-file)
    map)
  "Keymap for `compilation-minor-mode'.")

(defvar compilation-mode-map
  (let ((map (cons 'keymap compilation-minor-mode-map)))
    (define-key map " " 'scroll-up)
    (define-key map "\^?" 'scroll-down)
    map)
  "Keymap for compilation log buffers.
`compilation-minor-mode-map' is a cdr of this.")

(defun compilation-mode ()
  "Major mode for compilation log buffers.
\\To visit the source for a line-numbered error,
move point to the error message line and type \\[compile-goto-error].
To kill the compilation, type \\[kill-compilation].

Runs `compilation-mode-hook' with `run-hooks' (which see)."
  (interactive)
  (fundamental-mode)
  (use-local-map compilation-mode-map)
  (setq major-mode 'compilation-mode
	mode-name "Compilation")
  (compilation-setup)
  (run-hooks 'compilation-mode-hook))

;; Prepare the buffer for the compilation parsing commands to work.
(defun compilation-setup ()
  ;; Make the buffer's mode line show process state.
  (setq mode-line-process '(":%s"))
  (set (make-local-variable 'compilation-error-list) nil)
  (set (make-local-variable 'compilation-old-error-list) nil)
  (set (make-local-variable 'compilation-parsing-end) 1)
  (set (make-local-variable 'compilation-directory-stack) nil)
  (setq compilation-last-buffer (current-buffer)))

(defvar compilation-minor-mode nil
  "Non-nil when in compilation-minor-mode.
In this minor mode, all the error-parsing commands of the
Compilation major mode are available.")
(make-variable-buffer-local 'compilation-minor-mode)

(or (assq 'compilation-minor-mode minor-mode-alist)
    (setq minor-mode-alist (cons '(compilation-minor-mode " Compilation")
				 minor-mode-alist)))
(or (assq 'compilation-minor-mode minor-mode-map-alist)
    (setq minor-mode-map-alist (cons (cons 'compilation-minor-mode
					   compilation-minor-mode-map)
				     minor-mode-map-alist)))

;;;###autoload
(defun compilation-minor-mode (&optional arg)
  "Toggle compilation minor mode.
With arg, turn compilation mode on if and only if arg is positive.
See `compilation-mode'."
  (interactive "P")
  (if (setq compilation-minor-mode (if (null arg)
				       (null compilation-minor-mode)
				     (> (prefix-numeric-value arg) 0)))
      (compilation-setup)))

;; Called when compilation process changes state.
(defun compilation-sentinel (proc msg)
  "Sentinel for compilation buffers."
  (let ((buffer (process-buffer proc)))
    (if (memq (process-status proc) '(signal exit))
	(progn
	  (if (null (buffer-name buffer))
	      ;; buffer killed
	      (set-process-buffer proc nil)
	    (let ((obuf (current-buffer))
		  omax opoint)
	      ;; save-excursion isn't the right thing if
	      ;; process-buffer is current-buffer
	      (unwind-protect
		  (progn
		    ;; Write something in the compilation buffer
		    ;; and hack its mode line.
		    (set-buffer buffer)
		    (let ((buffer-read-only nil))
		      (setq omax (point-max)
			    opoint (point))
		      (goto-char omax)
		      ;; Record where we put the message, so we can ignore it
		      ;; later on.
		      (insert ?\n mode-name " " msg)
		      (forward-char -1)
		      (insert " at " (substring (current-time-string) 0 19))
		      (forward-char 1)
		      (setq mode-line-process
			    (concat ":"
				    (symbol-name (process-status proc))))
		      ;; Since the buffer and mode line will show that the
		      ;; process is dead, we can delete it now.  Otherwise it
		      ;; will stay around until M-x list-processes.
		      (delete-process proc)
		      ;; Force mode line redisplay soon.
		      (set-buffer-modified-p (buffer-modified-p)))
		    (if (and opoint (< opoint omax))
			(goto-char opoint))
		    (if compilation-finish-function
			(funcall compilation-finish-function buffer msg)))
		(set-buffer obuf))))
	  (setq compilation-in-progress (delq proc compilation-in-progress))
	  ))))

(defun compilation-filter (proc string)
  "Process filter for compilation buffers.
Just inserts the text, but uses `insert-before-markers'."
  (save-excursion
    (set-buffer (process-buffer proc))
    (let ((buffer-read-only nil))
      (save-excursion
	(goto-char (process-mark proc))
	(insert-before-markers string)
	(set-marker (process-mark proc) (point))))))

;; Return the cdr of compilation-old-error-list for the error containing point.
(defun compile-error-at-point ()
  (compile-reinitialize-errors nil (point))
  (let ((errors compilation-old-error-list))
    (while (and errors
		(> (point) (car (car errors))))
      (setq errors (cdr errors)))
    errors))

(defsubst compilation-buffer-p (buffer)
  (assq 'compilation-error-list (buffer-local-variables buffer)))

(defun compilation-next-error (n)
  "Move point to the next error in the compilation buffer.
Does NOT find the source line like \\[next-error]."
  (interactive "p")
  (or (compilation-buffer-p (current-buffer))
      (error "Not in a compilation buffer."))
  (setq compilation-last-buffer (current-buffer))

  (let ((errors (compile-error-at-point)))

    ;; Move to the error after the one containing point.
    (goto-char (car (if (< n 0)
			(let ((i 0)
			      (e compilation-old-error-list))
			  ;; See how many cdrs away ERRORS is from the start.
			  (while (not (eq e errors))
			    (setq i (1+ i)
				  e (cdr e)))
			  (if (> (- n) i)
			      (error "Moved back past first error")
			    (nth (+ i n) compilation-old-error-list)))
		      (let ((compilation-error-list (cdr errors)))
			(compile-reinitialize-errors nil nil n)
			(if compilation-error-list
			    (nth (1- n) compilation-error-list)
			  (error "Moved past last error"))))))))

(defun compilation-previous-error (n)
  "Move point to the previous error in the compilation buffer.
Does NOT find the source line like \\[next-error]."
  (interactive "p")
  (compilation-next-error (- n)))


;; Given an elt of `compilation-error-list', return an object representing
;; the referenced file which is equal to (but not necessarily eq to) what
;; this function would return for another error in the same file.
(defsubst compilation-error-filedata (data)
  (setq data (cdr data))
  (if (markerp data)
      (marker-buffer data)
    (car data)))

;; Return a string describing a value from compilation-error-filedata.
;; This value is not necessarily useful as a file name, but should be
;; indicative to the user of what file's errors are being referred to.
(defsubst compilation-error-filedata-file-name (filedata)
  (if (bufferp filedata)
      (buffer-file-name filedata)
    (car filedata)))

(defun compilation-next-file (n)
  "Move point to the next error for a different file than the current one."
  (interactive "p")
  (or (compilation-buffer-p (current-buffer))
      (error "Not in a compilation buffer."))
  (setq compilation-last-buffer (current-buffer))

  (let ((reversed (< n 0))
	errors filedata)

    (if (not reversed)
	(setq errors (or (compile-error-at-point)
			 (error "Moved past last error")))

      ;; Get a reversed list of the errors up through the one containing point.
      (compile-reinitialize-errors nil (point))
      (setq errors (reverse compilation-old-error-list)
	    n (- n))

      ;; Ignore errors after point.  (car ERRORS) will be the error
      ;; containing point, (cadr ERRORS) the one before it.
      (while (and errors
		  (< (point) (car (car errors))))
	(setq errors (cdr errors))))

    (while (> n 0)
      (setq filedata (compilation-error-filedata (car errors)))

      ;; Skip past the following errors for this file.
      (while (equal filedata
		    (compilation-error-filedata
		     (car (or errors
			      (if reversed
				  (error "%s the first erring file"
					 (compilation-error-filedata-file-name
					  filedata))
				(let ((compilation-error-list nil))
				  ;; Parse some more.
				  (compile-reinitialize-errors nil nil 2)
				  (setq errors compilation-error-list)))
			      (error "%s is the last erring file" 
				     (compilation-error-filedata-file-name
				      filedata))))))
	(setq errors (cdr errors)))

      (setq n (1- n)))

    ;; Move to the following error.
    (goto-char (car (car (or errors
			     (if reversed
				 (error "This is the first erring file")
			       (let ((compilation-error-list nil))
				 ;; Parse the last one.
				 (compile-reinitialize-errors nil nil 1)
				 compilation-error-list))))))))

(defun compilation-previous-file (n)
  "Move point to the previous error for a different file than the current one."
  (interactive "p")
  (compilation-next-file (- n)))


(defun kill-compilation ()
  "Kill the process made by the \\[compile] command."
  (interactive)
  (let ((buffer (compilation-find-buffer)))
    (if (get-buffer-process buffer)
	(interrupt-process (get-buffer-process buffer))
      (error "The compilation process is not running."))))


;; Parse any new errors in the compilation buffer,
;; or reparse from the beginning if the user has asked for that.
(defun compile-reinitialize-errors (reparse
				    &optional limit-search find-at-least)
  (save-excursion
    (set-buffer compilation-last-buffer)
    ;; If we are out of errors, or if user says "reparse",
    ;; discard the info we have, to force reparsing.
    (if (or (eq compilation-error-list t)
	    reparse)
	(compilation-forget-errors))
    (if (and compilation-error-list
	     (or (not limit-search)
		 (> compilation-parsing-end limit-search))
	     (or (not find-at-least)
		 (>= (length compilation-error-list) find-at-least)))
	;; Since compilation-error-list is non-nil, it points to a specific
	;; error the user wanted.  So don't move it around.
	nil
      ;; This was here for a long time (before my rewrite); why? --roland
      ;;(switch-to-buffer compilation-last-buffer)
      (set-buffer-modified-p nil)
      (if (< compilation-parsing-end (point-max))
	  ;; compilation-error-list might be non-nil if we have a non-nil
	  ;; LIMIT-SEARCH or FIND-AT-LEAST arg.  In that case its value
	  ;; records the current position in the error list, and we must
	  ;; preserve that after reparsing.
	  (let ((error-list-pos compilation-error-list))
	    (funcall compilation-parse-errors-function
		     limit-search
		     (and find-at-least
			  ;; We only need enough new parsed errors to reach
			  ;; FIND-AT-LEAST errors past the current
			  ;; position.
			  (- find-at-least (length compilation-error-list))))
	    ;; Remember the entire list for compilation-forget-errors.  If
	    ;; this is an incremental parse, append to previous list.  If
	    ;; we are parsing anew, compilation-forget-errors cleared
	    ;; compilation-old-error-list above.
	    (setq compilation-old-error-list
		  (nconc compilation-old-error-list compilation-error-list))
	    (if error-list-pos
		;; We started in the middle of an existing list of parsed
		;; errors before parsing more; restore that position.
		(setq compilation-error-list error-list-pos))
	    )))))

(defun compile-mouse-goto-error (event)
  (interactive "e")
  (save-excursion
    (set-buffer (window-buffer (posn-window (event-end event))))
    (goto-char (posn-point (event-end event)))

    (or (compilation-buffer-p (current-buffer))
	(error "Not in a compilation buffer."))
    (setq compilation-last-buffer (current-buffer))
    (compile-reinitialize-errors nil (point))

    ;; Move to bol; the marker for the error on this line will point there.
    (beginning-of-line)

    ;; Move compilation-error-list to the elt of compilation-old-error-list
    ;; we want.
    (setq compilation-error-list compilation-old-error-list)
    (while (and compilation-error-list
		(> (point) (car (car compilation-error-list))))
      (setq compilation-error-list (cdr compilation-error-list)))
    (or compilation-error-list
	(error "No error to go to")))
  (select-window (posn-window (event-end event)))
  ;; Move to another window, so that next-error's window changes
  ;; result in the desired setup.
  (or (one-window-p)
      (progn
	(other-window -1)
	;; other-window changed the selected buffer,
	;; but we didn't want to do that.
	(set-buffer compilation-last-buffer)))

  (push-mark)
  (next-error 1))

(defun compile-goto-error (&optional argp)
  "Visit the source for the error message point is on.
Use this command in a compilation log buffer.  Sets the mark at point there.
\\[universal-argument] as a prefix arg means to reparse the buffer's error messages first;
other kinds of prefix arguments are ignored."
  (interactive "P")
  (or (compilation-buffer-p (current-buffer))
      (error "Not in a compilation buffer."))
  (setq compilation-last-buffer (current-buffer))
  (compile-reinitialize-errors (consp argp) (point))

  ;; Move to bol; the marker for the error on this line will point there.
  (beginning-of-line)

  ;; Move compilation-error-list to the elt of compilation-old-error-list
  ;; we want.
  (setq compilation-error-list compilation-old-error-list)
  (while (and compilation-error-list
	      (> (point) (car (car compilation-error-list))))
    (setq compilation-error-list (cdr compilation-error-list)))

  ;; Move to another window, so that next-error's window changes
  ;; result in the desired setup.
  (or (one-window-p)
      (progn
	(other-window -1)
	;; other-window changed the selected buffer,
	;; but we didn't want to do that.
	(set-buffer compilation-last-buffer)))

  (push-mark)
  (next-error 1))

;; Return a compilation buffer.
;; If the current buffer is a compilation buffer, return it.
;; If compilation-last-buffer is set to a live buffer, use that.
;; Otherwise, look for a compilation buffer and signal an error
;; if there are none.
(defun compilation-find-buffer (&optional other-buffer)
  (if (and (not other-buffer)
	   (compilation-buffer-p (current-buffer)))
      ;; The current buffer is a compilation buffer.
      (current-buffer)
    (if (and compilation-last-buffer (buffer-name compilation-last-buffer)
	     (or (not other-buffer) (not (eq compilation-last-buffer
					     (current-buffer)))))
	compilation-last-buffer
      (let ((buffers (buffer-list)))
	(while (and buffers (or (not (compilation-buffer-p (car buffers)))
				(and other-buffer
				     (eq (car buffers) (current-buffer)))))
	  (setq buffers (cdr buffers)))
	(if buffers
	    (car buffers)
	  (or (and other-buffer
		   (compilation-buffer-p (current-buffer))
		   ;; The current buffer is a compilation buffer.
		   (progn
		     (if other-buffer
			 (message "This is the only compilation buffer."))
		     (current-buffer)))
	      (error "No compilation started!")))))))

;;;###autoload
(defun next-error (&optional argp)
  "Visit next compilation error message and corresponding source code.
This operates on the output from the \\[compile] command.
If all preparsed error messages have been processed,
the error message buffer is checked for new ones.

A prefix arg specifies how many error messages to move;
negative means move back to previous error messages.
Just C-u as a prefix means reparse the error message buffer
and start at the first error.

\\[next-error] normally applies to the most recent compilation started,
but as long as you are in the middle of parsing errors from one compilation
output buffer, you stay with that compilation output buffer.

Use \\[next-error] in a compilation output buffer to switch to
processing errors from that compilation.

See variables `compilation-parse-errors-function' and
\`compilation-error-regexp-alist' for customization ideas."
  (interactive "P")
  (setq compilation-last-buffer (compilation-find-buffer))
  (compilation-goto-locus (compilation-next-error-locus
			   ;; We want to pass a number here only if
			   ;; we got a numeric prefix arg, not just C-u.
			   (and (not (consp argp))
				(prefix-numeric-value argp))
			   (consp argp))))
;;;###autoload (define-key ctl-x-map "`" 'next-error)

(defun compilation-next-error-locus (&optional move reparse)
  "Visit next compilation error and return locus in corresponding source code.
This operates on the output from the \\[compile] command.
If all preparsed error messages have been processed,
the error message buffer is checked for new ones.

Returns a cons (ERROR . SOURCE) of two markers: ERROR is a marker at the
location of the error message in the compilation buffer, and SOURCE is a
marker at the location in the source code indicated by the error message.

Optional first arg MOVE says how many error messages to move forwards (or
backwards, if negative); default is 1.  Optional second arg REPARSE, if
non-nil, says to reparse the error message buffer and reset to the first
error (plus MOVE - 1).

The current buffer should be the desired compilation output buffer."
  (or move (setq move 1))
  (compile-reinitialize-errors reparse nil (and (not reparse)
						(if (< move 1) 0 (1- move))))
  (let (next-errors next-error)
    (save-excursion
      (set-buffer compilation-last-buffer)
      ;; compilation-error-list points to the "current" error.
      (setq next-errors 
	    (if (> move 0)
		(nthcdr (1- move)
			compilation-error-list)
	      ;; Zero or negative arg; we need to move back in the list.
	      (let ((n (1- move))
		    (i 0)
		    (e compilation-old-error-list))
		;; See how many cdrs away the current error is from the start.
		(while (not (eq e compilation-error-list))
		  (setq i (1+ i)
			e (cdr e)))
		(if (> (- n) i)
		    (error "Moved back past first error")
		  (nthcdr (+ i n) compilation-old-error-list))))
	    next-error (car next-errors))
      (while
	  (if (null next-error)
	      (progn
		(and move (/= move 1)
		     (error (if (> move 0)
				"Moved past last error")
			    "Moved back past first error"))
		(compilation-forget-errors)
		(error (concat compilation-error-message
			       (and (get-buffer-process (current-buffer))
				    (eq (process-status
					 (get-buffer-process
					  (current-buffer)))
					'run)
				    " yet"))))
	    (setq compilation-error-list (cdr next-errors))
	    (if (null (cdr next-error))
		;; This error is boring.  Go to the next.
		t
	      (or (markerp (cdr next-error))
		  ;; This error has a filename/lineno pair.
		  ;; Find the file and turn it into a marker.
		  (let* ((fileinfo (car (cdr next-error)))
			 (buffer (compilation-find-file (cdr fileinfo)
							(car fileinfo)
							(car next-error))))
		    (if (null buffer)
			;; We can't find this error's file.
			;; Remove all errors in the same file.
			(progn
			  (setq next-errors compilation-old-error-list)
			  (while next-errors
			    (and (consp (cdr (car next-errors)))
				 (equal (car (cdr (car next-errors)))
					fileinfo)
				 (progn
				   (set-marker (car (car next-errors)) nil)
				   (setcdr (car next-errors) nil)))
			    (setq next-errors (cdr next-errors)))
			  ;; Look for the next error.
			  t)
		      ;; We found the file.  Get a marker for this error.
		      ;; compilation-old-error-list is a buffer-local
		      ;; variable, so we must be careful to extract its value
		      ;; before switching to the source file buffer.
		      (let ((errors compilation-old-error-list)
			    (last-line (nth 1 (cdr next-error)))
			    (column (nth 2 (cdr next-error))))
			(set-buffer buffer)
			(save-excursion
			  (save-restriction
			    (widen)
			    (goto-line last-line)
			    (if column
				(move-to-column column)
			      (beginning-of-line))
			    (setcdr next-error (point-marker))
			    ;; Make all the other error messages referring
			    ;; to the same file have markers into the buffer.
			    (while errors
			      (and (consp (cdr (car errors)))
				   (equal (car (cdr (car errors))) fileinfo)
				   (let* ((this (nth 1 (cdr (car errors))))
					  (column (nth 2 (cdr (car errors))))
					  (lines (- this last-line)))
				     (if (eq selective-display t)
					 ;; When selective-display is t,
					 ;; each C-m is a line boundary,
					 ;; as well as each newline.
					 (if (< lines 0)
					     (re-search-backward "[\n\C-m]"
								 nil 'end
								 (- lines))
					   (re-search-forward "[\n\C-m]"
							      nil 'end
							      lines))
				       (forward-line lines))
				     (if column
					 (move-to-column column))
				     (setq last-line this)
				     (setcdr (car errors) (point-marker))))
			      (setq errors (cdr errors)))))))))
	      ;; If we didn't get a marker for this error, or this
	      ;; marker's buffer was killed, go on to the next one.
	      (or (not (markerp (cdr next-error)))
		  (not (marker-buffer (cdr next-error))))))
	(setq next-errors compilation-error-list
	      next-error (car next-errors))))

    ;; Skip over multiple error messages for the same source location,
    ;; so the next C-x ` won't go to an error in the same place.
    (while (and compilation-error-list
		(equal (cdr (car compilation-error-list)) (cdr next-error)))
      (setq compilation-error-list (cdr compilation-error-list)))

    ;; We now have a marker for the position of the error source code.
    ;; NEXT-ERROR is a cons (ERROR . SOURCE) of two markers.
    next-error))

(defun compilation-goto-locus (next-error)
  "Jump to an error locus returned by `compilation-next-error-locus'.
Takes one argument, a cons (ERROR . SOURCE) of two markers.
Selects a window with point at SOURCE, with another window displaying ERROR."
  (if (and (window-dedicated-p (selected-window))
	   (eq (selected-window) (frame-root-window)))
      (switch-to-buffer-other-frame (marker-buffer (cdr next-error)))
    (switch-to-buffer (marker-buffer (cdr next-error))))
  (goto-char (cdr next-error))
  ;; If narrowing got in the way of
  ;; going to the right place, widen.
  (or (= (point) (marker-position (cdr next-error)))
      (progn
	(widen)
	(goto-char (cdr next-error))))

  ;; Show compilation buffer in other window, scrolled to this error.
  (let* ((pop-up-windows t)
	 (w (display-buffer (marker-buffer (car next-error)))))
    (set-window-point w (car next-error))
    (set-window-start w (car next-error))))

;; Find a buffer for file FILENAME.
;; Search the directories in compilation-search-path.
;; A nil in compilation-search-path means to try the
;; current directory, which is passed in DIR.
;; If FILENAME is not found at all, ask the user where to find it.
;; Pop up the buffer containing MARKER and scroll to MARKER if we ask the user.
(defun compilation-find-file (filename dir marker)
  (let ((dirs compilation-search-path)
	result name)
    (while (and dirs (null result))
      (setq name (expand-file-name filename (or (car dirs) dir))
	    result (and (file-exists-p name)
			(find-file-noselect name))
	    dirs (cdr dirs)))
    (or result
	;; The file doesn't exist.
	;; Ask the user where to find it.
	;; If he hits C-g, then the next time he does
	;; next-error, he'll skip past it.
	(progn
	  (let* ((pop-up-windows t)
		 (w (display-buffer (marker-buffer marker))))
	    (set-window-point w marker)
	    (set-window-start w marker))
	  (setq name
		(expand-file-name
		 (read-file-name
		  (format "Find this error in: (default %s) "
			  filename) dir filename t)))
	  (if (file-directory-p name)
	      (setq name (concat (file-name-as-directory name) filename)))
	  (if (file-exists-p name)
	      (find-file-noselect name))))))

;; Set compilation-error-list to nil, and unchain the markers that point to the
;; error messages and their text, so that they no longer slow down gap motion.
;; This would happen anyway at the next garbage collection, but it is better to
;; do it right away.
(defun compilation-forget-errors ()
  (while compilation-old-error-list
    (let ((next-error (car compilation-old-error-list)))
      (set-marker (car next-error) nil)
      (if (markerp (cdr next-error))
	  (set-marker (cdr next-error) nil)))
    (setq compilation-old-error-list (cdr compilation-old-error-list)))
  (setq compilation-error-list nil
	compilation-directory-stack nil
	compilation-parsing-end 1))


(defun count-regexp-groupings (regexp)
  "Return the number of \\( ... \\) groupings in REGEXP (a string)."
  (let ((groupings 0)
	(len (length regexp))
	(i 0)
	c)
    (while (< i len)
      (setq c (aref regexp i)
	    i (1+ i))
      (cond ((= c ?\[)
	     ;; Find the end of this [...].
	     (while (and (< i len)
			 (not (= (aref regexp i) ?\])))
	       (setq i (1+ i))))
	    ((= c ?\\)
	     (if (< i len)
		 (progn
		   (setq c (aref regexp i)
			 i (1+ i))
		   (if (= c ?\))
		       ;; We found the end of a grouping,
		       ;; so bump our counter.
		       (setq groupings (1+ groupings))))))))
    groupings))

(defun compilation-parse-errors (limit-search find-at-least)
  "Parse the current buffer as grep, cc or lint error messages.
See variable `compilation-parse-errors-function' for the interface it uses."
  (setq compilation-error-list nil)
  (message "Parsing error messages...")
  (let (text-buffer orig orig-expanded parent-expanded
	regexp enter-group leave-group error-group
	alist subexpr error-regexp-groups
	(found-desired nil)
	(compilation-num-errors-found 0))

    ;; Don't reparse messages already seen at last parse.
    (goto-char compilation-parsing-end)
    ;; Don't parse the first two lines as error messages.
    ;; This matters for grep.
    (if (bobp)
	(progn
	  (forward-line 2)
	  ;; Move back so point is before the newline.
	  ;; This matters because some error regexps use \n instead of ^
	  ;; to be faster.
	  (forward-char -1)))

    ;; Compile all the regexps we want to search for into one.
    (setq regexp (concat "\\(" compilation-enter-directory-regexp "\\)\\|"
			 "\\(" compilation-leave-directory-regexp "\\)\\|"
			 "\\(" (mapconcat (function
					   (lambda (elt)
					     (concat "\\(" (car elt) "\\)")))
					  compilation-error-regexp-alist
					  "\\|") "\\)"))

    ;; Find out how many \(...\) groupings are in each of the regexps, and set
    ;; *-GROUP to the grouping containing each constituent regexp (whose
    ;; subgroups will come immediately thereafter) of the big regexp we have
    ;; just constructed.
    (setq enter-group 1
	  leave-group (+ enter-group
			 (count-regexp-groupings
			  compilation-enter-directory-regexp)
			 1)
	  error-group (+ leave-group
			 (count-regexp-groupings
			  compilation-leave-directory-regexp)
			 1))

    ;; Compile an alist (IDX FILE LINE [COL]), where IDX is the number of
    ;; the subexpression for an entire error-regexp, and FILE and LINE (and
    ;; possibly COL) are the numbers for the subexpressions giving the file
    ;; name and line number (and possibly column number).
    (setq alist (or compilation-error-regexp-alist
		    (error "compilation-error-regexp-alist is empty!"))
	  subexpr (1+ error-group))
    (while alist
      (setq error-regexp-groups
	    (cons (list subexpr
			(+ subexpr (nth 1 (car alist)))
			(+ subexpr (nth 2 (car alist)))
			(and (nth 3 (car alist))
			     (+ subexpr (nth 3 (car alist)))))
		  error-regexp-groups))
      (setq subexpr (+ subexpr 1 (count-regexp-groupings (car (car alist)))))
      (setq alist (cdr alist)))

    (setq orig default-directory)
    (setq orig-expanded (file-truename orig))
    (setq parent-expanded (expand-file-name "../" orig-expanded))

    (while (and (not found-desired)
		;; We don't just pass LIMIT-SEARCH to re-search-forward
		;; because we want to find matches containing LIMIT-SEARCH
		;; but which extend past it.
		(re-search-forward regexp nil t))

      ;; Figure out which constituent regexp matched.
      (cond ((match-beginning enter-group)
	     ;; The match was the enter-directory regexp.
	     (let ((dir
		    (file-name-as-directory
		     (expand-file-name
		      (buffer-substring (match-beginning (+ enter-group 1))
					(match-end (+ enter-group 1)))))))
	       ;; The directory name in the "entering" message
	       ;; is a truename.  Try to convert it to a form
	       ;; like what the user typed in.
	       (setq dir
		     (compile-abbreviate-directory dir orig orig-expanded
						   parent-expanded))
	       (setq compilation-directory-stack
		     (cons dir compilation-directory-stack))
	       (and (file-directory-p dir)
		    (setq default-directory dir)))

	     (and limit-search (>= (point) limit-search)
		  ;; The user wanted a specific error, and we're past it.
		  ;; We do this check here (and in the leave-group case)
		  ;; rather than at the end of the loop because if the last
		  ;; thing seen is an error message, we must carefully
		  ;; discard the last error when it is the first in a new
		  ;; file (see below in the error-group case).
		  (setq found-desired t)))

	    ((match-beginning leave-group)
	     ;; The match was the leave-directory regexp.
	     (let ((beg (match-beginning (+ leave-group 1)))
		   (stack compilation-directory-stack))
	       (if beg
		   (let ((dir
			  (file-name-as-directory
			   (expand-file-name
			    (buffer-substring beg
					      (match-end (+ leave-group
							    1)))))))
		     ;; The directory name in the "entering" message
		     ;; is a truename.  Try to convert it to a form
		     ;; like what the user typed in.
		     (setq dir
			   (compile-abbreviate-directory dir orig orig-expanded
							 parent-expanded))
		     (while (and stack
				 (not (string-equal (car stack) dir)))
		       (setq stack (cdr stack)))))
	       (setq compilation-directory-stack (cdr stack))
	       (setq stack (car compilation-directory-stack))
	       (if stack
		   (setq default-directory stack))
	       )

	     (and limit-search (>= (point) limit-search)
		  ;; The user wanted a specific error, and we're past it.
		  ;; We do this check here (and in the enter-group case)
		  ;; rather than at the end of the loop because if the last
		  ;; thing seen is an error message, we must carefully
		  ;; discard the last error when it is the first in a new
		  ;; file (see below in the error-group case).
		  (setq found-desired t)))

	    ((match-beginning error-group)
	     ;; The match was the composite error regexp.
	     ;; Find out which individual regexp matched.
	     (setq alist error-regexp-groups)
	     (while (and alist
			 (null (match-beginning (car (car alist)))))
	       (setq alist (cdr alist)))
	     (if alist
		 (setq alist (car alist))
	       (error "compilation-parse-errors: impossible regexp match!"))
	     
	     ;; Extract the file name and line number from the error message.
	     (let ((beginning-of-match (match-beginning 0)) ;looking-at nukes
		   (filename (buffer-substring (match-beginning (nth 1 alist))
					       (match-end (nth 1 alist))))
		   (linenum (string-to-int
			     (buffer-substring
			      (match-beginning (nth 2 alist))
			      (match-end (nth 2 alist)))))
		   (column (and (nth 3 alist)
				(string-to-int
				 (buffer-substring
				  (match-beginning (nth 3 alist))
				  (match-end (nth 3 alist)))))))

	       ;; Check for a comint-file-name-prefix and prepend it if
	       ;; appropriate.  (This is very useful for
	       ;; compilation-minor-mode in an rlogin-mode buffer.)
	       (and (boundp 'comint-file-name-prefix)
		    ;; If the file name is relative, default-directory will
		    ;; already contain the comint-file-name-prefix (done by
		    ;; compile-abbreviate-directory).
		    (file-name-absolute-p filename)
		    (setq filename (concat comint-file-name-prefix filename)))
	       (setq filename (cons default-directory filename))

	       ;; Locate the erring file and line.
	       ;; Cons a new elt onto compilation-error-list,
	       ;; giving a marker for the current compilation buffer
	       ;; location, and the file and line number of the error.
	       (save-excursion
		 (beginning-of-line 1)
		 (let ((this (cons (point-marker)
				   (list filename linenum column))))
		   ;; Don't add the same source line more than once.
		   (if (equal (cdr this) (cdr (car compilation-error-list)))
		       nil
		     (setq compilation-error-list
			   (cons this
				 compilation-error-list))
		     (setq compilation-num-errors-found
			   (1+ compilation-num-errors-found)))))
	       (and (or (and find-at-least (> compilation-num-errors-found
					      find-at-least))
			(and limit-search (>= (point) limit-search)))
		    ;; We have found as many new errors as the user wants,
		    ;; or past the buffer position he indicated.  We
		    ;; continue to parse until we have seen all the
		    ;; consecutive errors in the same file, so the error
		    ;; positions will be recorded as markers in this buffer
		    ;; that might change.
		    (cdr compilation-error-list) ; Must check at least two.
		    (not (equal (car (cdr (nth 0 compilation-error-list)))
				(car (cdr (nth 1 compilation-error-list)))))
		    (progn
		      ;; Discard the error just parsed, so that the next
		      ;; parsing run can get it and the following errors in
		      ;; the same file all at once.  If we didn't do this, we
		      ;; would have the same problem we are trying to avoid
		      ;; with the test above, just delayed until the next run!
		      (setq compilation-error-list
			    (cdr compilation-error-list))
		      (goto-char beginning-of-match)
		      (setq found-desired t)))
	       )
	     )
	    (t
	     (error "compilation-parse-errors: known groups didn't match!")))

      (message "Parsing error messages...%d (%.0f%% of buffer)"
	       compilation-num-errors-found
	       ;; Use floating-point because (* 100 (point)) frequently
	       ;; exceeds the range of Emacs Lisp integers.
	       (/ (* 100.0 (point)) (point-max)))

      (and limit-search (>= (point) limit-search)
	   ;; The user wanted a specific error, and we're past it.
	   (setq found-desired t)))
    (setq compilation-parsing-end (if found-desired
				      (point)
				    ;; We have searched the whole buffer.
				    (point-max))))
  (setq compilation-error-list (nreverse compilation-error-list))
  (message "Parsing error messages...done"))

;; If directory DIR is a subdir of ORIG or of ORIG's parent,
;; return a relative name for it starting from ORIG or its parent.
;; ORIG-EXPANDED is an expanded version of ORIG.
;; PARENT-EXPANDED is an expanded version of ORIG's parent.
;; Those two args could be computed here, but we run faster by
;; having the caller compute them just once.
(defun compile-abbreviate-directory (dir orig orig-expanded parent-expanded)
  ;; Check for a comint-file-name-prefix and prepend it if appropriate.
  ;; (This is very useful for compilation-minor-mode in an rlogin-mode
  ;; buffer.)
  (if (boundp 'comint-file-name-prefix)
      (setq dir (concat comint-file-name-prefix dir)))

  (if (and (> (length dir) (length orig-expanded))
	   (string= orig-expanded
		    (substring dir 0 (length orig-expanded))))
      (setq dir
	    (concat orig
		    (substring dir (length orig-expanded)))))
  (if (and (> (length dir) (length parent-expanded))
	   (string= parent-expanded
		    (substring dir 0 (length parent-expanded))))
    (setq dir
	  (concat (file-name-directory
		   (directory-file-name orig))
		  (substring dir (length parent-expanded)))))
  dir)

(provide 'compile)

;;; compile.el ends here
mpqc-2.3.1/lib/elisp/keyval.el0000644001335200001440000000506707567477307015567 0ustar  cljanssusers;;
;; keyval.el: Mode for MPQC input files
;;
;; Copyright (C) 1996 Limit Point Systems, Inc.
;;
;; Author: Curtis Janssen 
;; Maintainer: SNL
;;
;; This file is part of MPQC.
;;
;; MPQC is free software; you can redistribute it and/or modify
;; it under the terms of the GNU General Public License as published by
;; the Free Software Foundation; either version 2, or (at your option)
;; any later version.
;;
;; MPQC is distributed in the hope that it will be useful,
;; but WITHOUT ANY WARRANTY; without even the implied warranty of
;; MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
;; GNU General Public License for more details.
;;
;; You should have received a copy of the GNU General Public License
;; along with the MPQC; see the file COPYING.  If not, write to
;; the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
;;
;; The U.S. Government is granted a limited license as per AL 91-7.
;;

;;;###autoload
(defvar keyval-mode-hook nil
  "*List of hook functions run by `keyval-mode' (see `run-hooks').")

(defvar keyval-mode-map
  (let ((map (make-sparse-keymap)))
    ;(define-key map " " 'scroll-up)
    ;(define-key map "\^?" 'scroll-down)
    map)
  "Keymap for KeyVal input buffers.")

(defun keyval-mode ()
  "Major mode for KeyVal input files."
  (interactive)
  (fundamental-mode)
  (use-local-map keyval-mode-map)
  (setq major-mode 'keyval-mode
	mode-name "KeyVal")
  (keyval-setup)
  (make-local-variable 'font-lock-defaults)
  (setq font-lock-defaults '(keyval-font-lock-keywords t t))
  (run-hooks 'keyval-mode-hook))

(defun keyval-setup ())

(defvar keyval-key-face 'keyval-key-face
  "Face for keys in KeyVal file.")
(make-face keyval-key-face)
(make-face-bold keyval-key-face)
(set-face-foreground keyval-key-face "Cyan")

(defvar keyval-classtype-face 'keyval-classtype-face
  "Face for names of classes in KeyVal file.")
(make-face keyval-classtype-face)
(set-face-foreground keyval-classtype-face "Green")

(defvar keyval-reference-face 'keyval-reference-face
  "Face for references in KeyVal file.")
(make-face keyval-reference-face)
(set-face-foreground keyval-reference-face "Orange")
(set-face-underline-p keyval-reference-face t)

(defvar keyval-font-lock-keywords
  '(("%.*" . font-lock-comment-face)
    ("<.*>" . keyval-classtype-face)
    ("\"[^\"\n]+\"" . font-lock-string-face)
    ("$[A-Za-z0-9_\.:*+-/]*" . keyval-reference-face)
    ("{ *\\([A-Za-z0-9_\.*+-/ ]*\\>\\) *} *=" (1 keyval-key-face))
    ("\\([A-Za-z0-9_\.*+-/]*\\>\\) *=" (1 keyval-key-face))
    )
  "Default expressions to highlight in KeyVal mode.")
mpqc-2.3.1/lib/elisp/mpqc.el0000644001335200001440000001044007567477307015223 0ustar  cljanssusers;;
;; mpqc.el: mode for editing MPQC output files
;;
;; Copyright (C) 1996 Limit Point Systems, Inc.
;;
;; Author: Curtis Janssen 
;; Maintainer: SNL
;;
;; This file is part of MPQC.
;;
;; MPQC is free software; you can redistribute it and/or modify
;; it under the terms of the GNU General Public License as published by
;; the Free Software Foundation; either version 2, or (at your option)
;; any later version.
;;
;; MPQC is distributed in the hope that it will be useful,
;; but WITHOUT ANY WARRANTY; without even the implied warranty of
;; MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
;; GNU General Public License for more details.
;;
;; You should have received a copy of the GNU General Public License
;; along with the MPQC; see the file COPYING.  If not, write to
;; the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
;;
;; The U.S. Government is granted a limited license as per AL 91-7.
;;

;;;###autoload
(defvar mpqc-mode-hook nil
  "*List of hook functions run by `mpqc-mode' (see `run-hooks').")

(defvar mpqc-mode-map
  (let ((map (make-sparse-keymap)))
    (define-key map " " 'scroll-up)
    (define-key map "\^?" 'scroll-down)
    map)
  "Keymap for mpqc output buffers.")

(defun mpqc-mode ()
  "Major mode for mpqc output files."
  (interactive)
  (fundamental-mode)
  (use-local-map mpqc-mode-map)
  (setq major-mode 'mpqc-mode
	mode-name "Mpqc")
  (mpqc-setup)
  (make-local-variable 'font-lock-defaults)
  (setq font-lock-defaults '(mpqc-font-lock-keywords t))
  (run-hooks 'mpqc-mode-hook))

(defun mpqc-setup ()
  (toggle-read-only 1)
  )

(defvar mpqc-classtype-face 'mpqc-classtype-face
  "Face for names of classes in MPQC output.")
(make-face mpqc-classtype-face)
(set-face-foreground mpqc-classtype-face "Green")

(defvar mpqc-key-face 'mpqc-key-face
  "Face for keys in MPQC output.")
(make-face mpqc-key-face)
(make-face-bold mpqc-key-face)
(set-face-foreground mpqc-key-face "Cyan")

(defvar mpqc-success-face 'mpqc-success-face
  "Face for usable mpqc output.")
(make-face mpqc-success-face)
(set-face-foreground mpqc-success-face "Green")

(defvar mpqc-coor-face 'mpqc-coor-face
  "Face for names of simple internal coordinates in MPQC output.")
(make-face mpqc-coor-face)
(make-face-bold mpqc-coor-face)
(set-face-foreground mpqc-coor-face "Green")

(defvar mpqc-info-face 'mpqc-info-face
  "Face for informational messages in MPQC output.")
(make-face mpqc-info-face)
(set-face-foreground mpqc-info-face "Orange")

(defvar mpqc-warning-face 'mpqc-warning-face
  "Face for warnings in MPQC output.")
(make-face mpqc-warning-face)
(set-face-foreground mpqc-warning-face "Red")

(defvar mpqc-error-face 'mpqc-error-face
  "Face for errors in MPQC output.")
(make-face mpqc-error-face)
(make-face-bold mpqc-error-face)
(set-face-foreground mpqc-error-face "Red")

(defvar mpqc-plain-face 'mpqc-plain-face
  "Face for plain MPQC output.")
(make-face mpqc-plain-face)
(set-face-foreground mpqc-plain-face "White")

(defvar mpqc-font-lock-keywords
  '(
    (".*have been met.*" . mpqc-success-face)
    (".*iter.*$" . mpqc-plain-face)
    ("<.*>" . mpqc-classtype-face)
    ("\"[^\"\n]+\"" . font-lock-string-face)
    ("\\(.*::.*\\) *=\\(.*\\)" (1 mpqc-info-face) (2 mpqc-success-face))
    ("\\(total scf energy\\) = \\(.*\\)"
     (1 mpqc-info-face) (2 mpqc-success-face))
    ("\\(nuclear repulsion energy\\) = \\(.*\\)"
     (1 mpqc-info-face) (2 mpqc-success-face))
    ("\\(taking step of size\\) \\(.*\\)"
     (1 mpqc-info-face) (2 mpqc-success-face))
    ("\\(Value of the .*\\): \\(.*\\)"
     (1 mpqc-info-face) (2 mpqc-success-face))
    ("\\(\\(HOMO\\|LUMO\\) is\\) \\(.*\\) = \\(.*\\)"
     (1 mpqc-info-face) (3 mpqc-key-face) (4 mpqc-success-face))
    ("\\(\\(Max\\|RMS\\) .*\\):" (1 mpqc-info-face))
    ("{ *\\([A-Za-z0-9_\.*+-/ ]*\\>\\) *} *=" (1 mpqc-key-face))
    ("\\([A-Za-z0-9_\.*+-/]*\\>\\) *=" (1 mpqc-key-face))
    (" no$" . mpqc-warning-face)
    (" yes$" . mpqc-success-face)
    (".*has converged.*" . mpqc-success-face)
    (".*has NOT converged.*" . mpqc-error-face)
    ("DEBUG.*" . mpqc-warning-face)
    ("WARNING.*" . mpqc-warning-face)
    ("NOTICE.*" . mpqc-warning-face)
    ("TORS" . mpqc-coor-face)
    ("BEND" . mpqc-coor-face)
    ("STRE" . mpqc-coor-face)
    ("OUTP" . mpqc-coor-face)
    )
  "Default expressions to highlight in MPQC mode.")
mpqc-2.3.1/lib/perl/0000755001335200001440000000000010410320727013536 5ustar  cljanssusersmpqc-2.3.1/lib/perl/AtomicBases.pm0000644001335200001440000002105110170270430016263 0ustar  cljanssusers#
eval 'exec perl $0 $*'
    if 0;

require AtomicBasis;

package AtomicBases;

$symbol_to_name{"H"}="hydrogen";
$symbol_to_name{"He"}="helium";
$symbol_to_name{"Li"}="lithium";
$symbol_to_name{"Be"}="beryllium";
$symbol_to_name{"B"}="boron";
$symbol_to_name{"C"}="carbon";
$symbol_to_name{"N"}="nitrogen";
$symbol_to_name{"O"}="oxygen";
$symbol_to_name{"F"}="fluorine";
$symbol_to_name{"Ne"}="neon";
$symbol_to_name{"Na"}="sodium";
$symbol_to_name{"Mg"}="magnesium";
$symbol_to_name{"Al"}="aluminum";
$symbol_to_name{"Si"}="silicon";
$symbol_to_name{"P"}="phosphorus";
$symbol_to_name{"S"}="sulfur";
$symbol_to_name{"Cl"}="chlorine";
$symbol_to_name{"Ar"}="argon";
$symbol_to_name{"K"}="potassium";
$symbol_to_name{"Ca"}="calcium";
$symbol_to_name{"Sc"}="scandium";
$symbol_to_name{"Ti"}="titanium";
$symbol_to_name{"V"}="vanadium";
$symbol_to_name{"Cr"}="chromium";
$symbol_to_name{"Mn"}="manganese";
$symbol_to_name{"Fe"}="iron";
$symbol_to_name{"Co"}="cobalt";
$symbol_to_name{"Ni"}="nickel";
$symbol_to_name{"Cu"}="copper";
$symbol_to_name{"Zn"}="zinc";
$symbol_to_name{"Ga"}="gallium";
$symbol_to_name{"Ge"}="germanium";
$symbol_to_name{"As"}="arsenic";
$symbol_to_name{"Se"}="selenium";
$symbol_to_name{"Br"}="bromine";
$symbol_to_name{"Kr"}="krypton";
$symbol_to_name{"Rb"}="rubidium";
$symbol_to_name{"Sr"}="strontium";
$symbol_to_name{"Y"}="yttrium";
$symbol_to_name{"Zr"}="zirconium";
$symbol_to_name{"Nb"}="niobium";
$symbol_to_name{"Mo"}="molybdenum";
$symbol_to_name{"Tc"}="technetium";
$symbol_to_name{"Ru"}="ruthenium";
$symbol_to_name{"Rh"}="rhodium";
$symbol_to_name{"Pd"}="palladium";
$symbol_to_name{"Ag"}="silver";
$symbol_to_name{"Cd"}="cadminium";
$symbol_to_name{"In"}="indium";
$symbol_to_name{"Sn"}="tin";
$symbol_to_name{"Sb"}="antimony";
$symbol_to_name{"Te"}="tellurium";
$symbol_to_name{"I"}="iodine";
$symbol_to_name{"Xe"}="xenon";
$symbol_to_name{"Cs"}="cesium";
$symbol_to_name{"Ba"}="barium";
$symbol_to_name{"La"}="lanthanium";
$symbol_to_name{"Ce"}="cerium";
$symbol_to_name{"Pr"}="praseodymium";
$symbol_to_name{"Nd"}="neodymium";
$symbol_to_name{"Pm"}="promethium";
$symbol_to_name{"Sm"}="samarium";
$symbol_to_name{"Eu"}="europium";
$symbol_to_name{"Gd"}="gadolinium";
$symbol_to_name{"Tb"}="terbium";
$symbol_to_name{"Dy"}="dysprosium";
$symbol_to_name{"Ho"}="holmium";
$symbol_to_name{"Er"}="erbium";
$symbol_to_name{"Tm"}="thulium";
$symbol_to_name{"Yb"}="ytterbium";
$symbol_to_name{"Lu"}="lutetium";
$symbol_to_name{"Hf"}="hafnium";
$symbol_to_name{"Ta"}="tantalum";
$symbol_to_name{"W"}="tungsten";
$symbol_to_name{"Re"}="rhenium";
$symbol_to_name{"Os"}="osmium";
$symbol_to_name{"Ir"}="iridium";
$symbol_to_name{"Pt"}="platinum";
$symbol_to_name{"Au"}="gold";
$symbol_to_name{"Hg"}="mercury";
$symbol_to_name{"Tl"}="thallium";
$symbol_to_name{"Pb"}="lead";
$symbol_to_name{"Bi"}="bismuth";
$symbol_to_name{"Po"}="polonium";
$symbol_to_name{"At"}="astatine";
$symbol_to_name{"Rn"}="radon";
$symbol_to_name{"Fr"}="francium";
$symbol_to_name{"Ra"}="radium";
$symbol_to_name{"Ac"}="actinium";
$symbol_to_name{"Th"}="thorium";
$symbol_to_name{"Pa"}="protactinium";
$symbol_to_name{"U"}="uranium";
$symbol_to_name{"Np"}="neptunium";
$symbol_to_name{"Pu"}="plutonium";
$symbol_to_name{"Am"}="americium";
$symbol_to_name{"Cm"}="curium";
$symbol_to_name{"Bk"}="berkelium";
$symbol_to_name{"Cf"}="californium";
$symbol_to_name{"Es"}="einsteinum";
$symbol_to_name{"Fm"}="fermium";
$symbol_to_name{"Md"}="mendelevium";
$symbol_to_name{"No"}="nobelium";
$symbol_to_name{"Lr"}="lawrencium";

@number_to_symbol = ();
$number_to_symbol[1] = "H";
$number_to_symbol[2] = "He";
$number_to_symbol[3] = "Li";
$number_to_symbol[4] = "Be";
$number_to_symbol[5] = "B";
$number_to_symbol[6] = "C";
$number_to_symbol[7] = "N";
$number_to_symbol[8] = "O";
$number_to_symbol[9] = "F";
$number_to_symbol[10] = "Ne";
$number_to_symbol[11] = "Na";
$number_to_symbol[12] = "Mg";
$number_to_symbol[13] = "Al";
$number_to_symbol[14] = "Si";
$number_to_symbol[15] = "P";
$number_to_symbol[16] = "S";
$number_to_symbol[17] = "Cl";
$number_to_symbol[18] = "Ar";
$number_to_symbol[19] = "K";
$number_to_symbol[20] = "Ca";
$number_to_symbol[21] = "Sc";
$number_to_symbol[22] = "Ti";
$number_to_symbol[23] = "V";
$number_to_symbol[24] = "Cr";
$number_to_symbol[25] = "Mn";
$number_to_symbol[26] = "Fe";
$number_to_symbol[27] = "Co";
$number_to_symbol[28] = "Ni";
$number_to_symbol[29] = "Cu";
$number_to_symbol[30] = "Zn";
$number_to_symbol[31] = "Ga";
$number_to_symbol[32] = "Ge";
$number_to_symbol[33] = "As";
$number_to_symbol[34] = "Se";
$number_to_symbol[35] = "Br";
$number_to_symbol[36] = "Kr";
$number_to_symbol[37] = "Rb";
$number_to_symbol[38] = "Sr";
$number_to_symbol[39] = "Y";
$number_to_symbol[40] = "Zr";
$number_to_symbol[41] = "Nb";
$number_to_symbol[42] = "Mo";
$number_to_symbol[43] = "Tc";
$number_to_symbol[44] = "Ru";
$number_to_symbol[45] = "Rh";
$number_to_symbol[46] = "Pd";
$number_to_symbol[47] = "Ag";
$number_to_symbol[48] = "Cd";
$number_to_symbol[49] = "In";
$number_to_symbol[50] = "Sn";
$number_to_symbol[51] = "Sb";
$number_to_symbol[52] = "Te";
$number_to_symbol[53] = "I";
$number_to_symbol[54] = "Xe";
$number_to_symbol[55] = "Cs";
$number_to_symbol[56] = "Ba";
$number_to_symbol[57] = "La";
$number_to_symbol[58] = "Ce";
$number_to_symbol[59] = "Pr";
$number_to_symbol[60] = "Nd";
$number_to_symbol[61] = "Pm";
$number_to_symbol[62] = "Sm";
$number_to_symbol[63] = "Eu";
$number_to_symbol[64] = "Gd";
$number_to_symbol[65] = "Tb";
$number_to_symbol[66] = "Dy";
$number_to_symbol[67] = "Ho";
$number_to_symbol[68] = "Er";
$number_to_symbol[69] = "Tm";
$number_to_symbol[70] = "Yb";
$number_to_symbol[71] = "Lu";
$number_to_symbol[72] = "Hf";
$number_to_symbol[73] = "Ta";
$number_to_symbol[74] = "W";
$number_to_symbol[75] = "Re";
$number_to_symbol[76] = "Os";
$number_to_symbol[77] = "Ir";
$number_to_symbol[78] = "Pt";
$number_to_symbol[79] = "Au";
$number_to_symbol[80] = "Hg";
$number_to_symbol[81] = "Tl";
$number_to_symbol[82] = "Pb";
$number_to_symbol[83] = "Bi";
$number_to_symbol[84] = "Po";
$number_to_symbol[85] = "At";
$number_to_symbol[86] = "Rn";
$number_to_symbol[87] = "Fr";
$number_to_symbol[88] = "Ra";
$number_to_symbol[89] = "Ac";
$number_to_symbol[90] = "Th";
$number_to_symbol[91] = "Pa";
$number_to_symbol[92] = "U";
$number_to_symbol[93] = "Np";
$number_to_symbol[94] = "Pu";
$number_to_symbol[95] = "Am";
$number_to_symbol[96] = "Cm";
$number_to_symbol[97] = "Bk";
$number_to_symbol[98] = "Cf";
$number_to_symbol[99] = "Es";
$number_to_symbol[100] = "Fm";
$number_to_symbol[101] = "Md";
$number_to_symbol[102] = "No";
$number_to_symbol[103] = "Lr";
$number_to_symbol[104] = "Rf";
$number_to_symbol[105] = "Ha";

%symbol_to_number = {};
foreach my $i (1..105) {
    $symbol_to_number{$number_to_symbol[$i]} = $i;
}

sub new {
    my $this = shift;
    my $class = ref($this) || $this;
    my $self = {};
    bless $self, $class;
    $self->initialize(@_);
    return $self;
}

sub initialize {
    my $self = shift;

    $self->{"name"} = "";
    $self->{"atoms"} = {};
    $self->{"comment"} = {};
}

sub name {
    my $self = shift;
    return $self->{"name"};
}

sub set_name {
    my $self = shift;
    my $name = shift;
    $self->{"name"} = $name;
}

sub read_gaussian_file {
    my $self = shift;
    my $filename = shift;
    open(FILE,"<$filename");
    $self->read_gaussian(*FILE);
    close(FILE);
}


sub read_gaussian {
    my $self = shift;
    my $file = shift;
    while (<$file>) {
        if (/([A-Za-z]+)/) {
            my $sym = canonical_symbol($1);
            if (!exists($symbol_to_name{$sym})) {
                die "bad atomic symbol \"$sym\"";
            }
            $self->{"atoms"}->{$sym} = new AtomicBasis();
            $self->{"atoms"}->{$sym}->read_gaussian($file);
        }
    }
}

sub atoms {
    my $self = shift;
    return keys(%{$self->{"atoms"}});
}

sub comment {
    my $self = shift;
    return $self->{"comment"};
}

sub atom {
    my $self = shift;
    my $sym = canonical_symbol(shift);
    return $self->{"atoms"}->{$sym};
}

sub canonical_symbol {
    my $sym = shift;
    return uc(substr($sym,0,1)) . lc(substr($sym,1,length($sym)));
}

sub write_keyval_file {
    my $self = shift;
    my $filename = shift;
    open(FILE,">$filename");
    $self->write_keyval(*FILE);
    close(FILE);
};

sub write_keyval {
    my $self = shift;
    my $file = shift;
    my @atoms = $self->atoms();
    print $file "basis: (\n";
    foreach my $atom (sort { $symbol_to_number{$a} <=> $symbol_to_number{$b} }
                      @atoms) {
        printf $file " %s: \"%s\": [\n", $symbol_to_name{$atom}, $self->name();
        $self->atom($atom)->write_keyval($file);
        print $file " ]\n";
    }
    print $file ")\n";
}

1;
mpqc-2.3.1/lib/perl/AtomicBasis.pm0000644001335200001440000001335010170270430016272 0ustar  cljanssusers#
eval 'exec perl $0 $*'
    if 0;

package AtomicBasis;

$fltrx = "((?:-?\\d+|-?\\d+\\.\\d*|-?\\d*\\.\\d+)(?:[eEdD][+-]?\\d+)?)";

sub new {
    my $this = shift;
    my $class = ref($this) || $this;
    my $self = {};
    bless $self, $class;
    $self->initialize(@_);
    return $self;
}

sub initialize {
    my $self = shift;

    $self->{"pure_d"} = 1;
    $self->{"pure_f_plus"} = 1;
    $self->{"exponents"} = [];
    $self->{"coefficients"} = [];
    $self->{"am"} = [];
    $self->{"pure"} = [];
}

sub default_pure {
    my $self = shift;
    my $am = shift;
    if ($am == 2 && $self->{"pure_d"}) { return 1; }
    elsif ($am > 2 && $self->{"pure_f_plus"}) { return 1; }
    return 0;
}

my $amtypes = "SPDFGHIKLMN";

sub am_string_to_number {
    my $amstr = uc(shift);
    if (length($amstr) != 1) {
        die "invalid am string \"$amstr\"";
    }
    my $index = index($amtypes,$amstr);
    if ($index == -1) {
        die "am string \"$amstr\" not found";
    }
    return $index;
}

sub am_number_to_string {
    my $am = shift;
    return substr($amtypes,$am,1);
}

sub stdflt {
    my $num = shift;
    $num =~ s/D/e/;
    $num =~ s/d/e/;
    $num =~ s/E/e/;
    return $num;
}

sub read_gaussian {
    my $self = shift;
    my $file = shift;
    my $ishell = 0;
    while (<$file>) {
        if (/\*\*\*\*/) {
            last;
        }
        elsif (/([A-Za-z]+) +([0-9]+) +([0-9.]+)/) {
            my $amstr = uc($1);
            my $nprim = $2;
            my $scale = $3;
            if ($scale != 1) {
                die "cannot handle scale = $scale (must be 1)";
            }
            if ($amstr eq "SP") {
                $self->{"am"}->[$ishell]->[0] = 0;
                $self->{"am"}->[$ishell]->[1] = 1;
                $self->{"pure"}->[$ishell]->[0] = 0;
                $self->{"pure"}->[$ishell]->[1] = 0;
                foreach my $i (0..$nprim-1) {
                    while (<$file>) { last; }
                    if (/$fltrx\s+$fltrx\s+$fltrx\s*$/) {
                        my $exp = $1;
                        my $coefs = $2;
                        my $coefp = $3;
                        $self->{"exponents"}->[$ishell]->[$i]
                            = stdflt($exp);
                        $self->{"coefficients"}->[$ishell]->[$i]->[0]
                            = stdflt($coefs);
                        $self->{"coefficients"}->[$ishell]->[$i]->[1]
                            = stdflt($coefp);
                    }
                    else {
                        die "bad exponent coefficient line";
                    }
                }
            }
            else {
                my $am = am_string_to_number($amstr);
                $self->{"am"}->[$ishell]->[0] = $am;
                $self->{"pure"}->[$ishell]->[0] = $self->default_pure($am);
                foreach my $i (0..$nprim-1) {
                    while (<$file>) { last; }
                    if (/$fltrx\s+$fltrx\s*$/) {
                        my $exp = $1;
                        my $coef = $2;
                        $self->{"exponents"}->[$ishell]->[$i]
                            = stdflt($exp);
                        $self->{"coefficients"}->[$ishell]->[$i]->[0]
                            = stdflt($coef);
                    }
                    else {
                        die "bad exponent coefficient line";
                    }
                }
            }
            $ishell++;
        }
        else {
            die "could not parse line $_";
        }
    }
}

sub nshell {
    my $self = shift;
    my @exp = @{$self->{"exponents"}};
    return $#exp + 1;
}

sub nprim {
    my $self = shift;
    my $ishell = shift;
    my @exp = @{$self->{"exponents"}->[$ishell]};
    return $#exp + 1;
}

sub ncon {
    my $self = shift;
    my $ishell = shift;
    my @exp = @{$self->{"am"}->[$ishell]};
    return $#exp + 1;
}

sub exp {
    my $self = shift;
    my $ishell = shift;
    my $iprim = shift;
    my $exp = $self->{"exponents"}->[$ishell]->[$iprim];
    return $exp;
}

sub coef {
    my $self = shift;
    my $ishell = shift;
    my $iprim = shift;
    my $icon = shift;
    my $coef = $self->{"coefficients"}->[$ishell]->[$iprim]->[$icon];
    return $coef;
}

sub am {
    my $self = shift;
    my $ishell = shift;
    my $icon = shift;
    my $am = $self->{"am"}->[$ishell]->[$icon];
    return $am;
}

sub pure {
    my $self = shift;
    my $ishell = shift;
    my $icon = shift;
    my $pure = $self->{"pure"}->[$ishell]->[$icon];
    return $pure;
}

sub amstr {
    my $self = shift;
    my $ishell = shift;
    my $icon = shift;
    my $am = $self->{"am"}->[$ishell]->[$icon];
    return am_number_to_string($am);
}

sub write_keyval {
    my $self = shift;
    my $file = shift;
    foreach my $ishell (0..$self->nshell()-1) {
        print $file "  (type: [";
        # write out am (and puream)
        foreach my $icon (0..$self->ncon($ishell)-1) {
            if ($icon > 0) { print $file " "; }
            if ($self->pure($ishell,$icon)) {
                printf $file "(am=%s puream=1)",
                lc($self->amstr($ishell,$icon));
            }
            else {
                printf $file "am=%s", lc($self->amstr($ishell,$icon));
            }
        }
        print $file "]\n";
        print $file "   {exp";
        # write out coef:0...
        foreach my $icon (0..$self->ncon($ishell)-1) {
            print $file " coef:$icon";
        }
        print "} = {\n";
        foreach my $iprim (0..$self->nprim($ishell)-1) {
            printf $file "   %s", $self->exp($ishell,$iprim);
            # write out coefficients
            foreach my $icon (0..$self->ncon($ishell)-1) {
                printf $file " %s", $self->coef($ishell,$iprim,$icon);
            }
            printf $file "\n";
        }
        print $file "  })\n";
    }
}

1;
mpqc-2.3.1/lib/perl/Makefile0000644001335200001440000000045007614347201015205 0ustar  cljanssusersTOPDIR=../..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif

include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile

include $(SRCDIR)/$(TOPDIR)/lib/GlobalRules

install::
	$(INSTALL) $(INSTALLDIROPT) $(installroot)$(scdatadir)/perl
	$(INSTALL) $(INSTALLLIBOPT) $(SRCDIR)/*.pm $(installroot)$(scdatadir)/perl
mpqc-2.3.1/lib/perl/Molecule.pm0000644001335200001440000001624207333615131015654 0ustar  cljanssusers#
eval 'exec perl $0 $*'
    if 0;

use POSIX; # for acos
require QCParse;

##########################################################################

package Molecule;
$debug = 0;
$fltrx = "((?:-?\\d+|-?\\d+\\.\\d*|-?\\d*\\.\\d+)(?:[eE][+-]?\\d+)?)";

%z_to_sym = (
    "1" => "h",
    "2" => "he",
    "3" => "li",
    "4" => "be",
    "5" => "b",
    "6" => "c",
    "7" => "n",
    "8" => "o",
    "9" => "f",
    "10" => "ne",
    "11" => "na",
    "12" => "mg",
    "13" => "al",
    "14" => "si",
    "15" => "p",
    "16" => "s",
    "17" => "cl",
    "18" => "ar",
    "19" => "k",
    "20" => "ca",
    "21" => "sc",
    "22" => "ti",
    "23" => "v",
    "24" => "cr",
    "25" => "mn",
    "26" => "fe",
    "27" => "co",
    "28" => "ni",
    "29" => "cu",
    "30" => "zn",
    "31" => "ga",
    "32" => "ge",
    "33" => "as",
    "34" => "se",
    "35" => "br",
    "36" => "kr",
    "37" => "rb",
    "38" => "sr",
    "39" => "y",
    "40" => "zr",
    "41" => "nb",
    "42" => "mo",
    "43" => "tc",
    "44" => "ru",
    "45" => "rh",
    "46" => "pd",
    "47" => "ag",
    "48" => "cd",
    "49" => "in",
    "50" => "sn",
    "51" => "sb",
    "52" => "te",
    "53" => "i",
    "54" => "xe",
    "55" => "cs",
    "56" => "ba",
    "57" => "la",
    "58" => "ce",
    "59" => "pr",
    "60" => "nd",
    "61" => "pm",
    "62" => "sm",
    "63" => "eu",
    "64" => "gd",
    "65" => "tb",
    "66" => "dy",
    "67" => "ho",
    "68" => "er",
    "69" => "tm",
    "70" => "yb",
    "71" => "lu",
    "72" => "hf",
    "73" => "ta",
    "74" => "w",
    "75" => "re",
    "76" => "os",
    "77" => "ir",
    "78" => "pt",
    "79" => "au",
    "80" => "hg",
    "81" => "tl",
    "82" => "pb",
    "83" => "bi",
    "84" => "po",
    "85" => "at",
    "86" => "rn",
    "87" => "fr",
    "88" => "ra",
    "89" => "ac",
    "90" => "th",
    "91" => "pa",
    "92" => "u",
    "93" => "np",
    "94" => "pu",
    "95" => "am",
    "96" => "cm",
    "97" => "bk",
    "98" => "cf",
    "99" => "es",
    "100" => "fm",
    "101" => "md",
    "102" => "no",
    "103" => "lr",
    "104" => "rf",
    "105" => "ha"
);

%sym_to_z = (
    "h" => "1",
    "he" => "2",
    "li" => "3",
    "be" => "4",
    "b" => "5",
    "c" => "6",
    "n" => "7",
    "o" => "8",
    "f" => "9",
    "ne" => "10",
    "na" => "11",
    "mg" => "12",
    "al" => "13",
    "si" => "14",
    "p" => "15",
    "s" => "16",
    "cl" => "17",
    "ar" => "18",
    "k" => "19",
    "ca" => "20",
    "sc" => "21",
    "ti" => "22",
    "v" => "23",
    "cr" => "24",
    "mn" => "25",
    "fe" => "26",
    "co" => "27",
    "ni" => "28",
    "cu" => "29",
    "zn" => "30",
    "ga" => "31",
    "ge" => "32",
    "as" => "33",
    "se" => "34",
    "br" => "35",
    "kr" => "36",
    "rb" => "37",
    "sr" => "38",
    "y" => "39",
    "zr" => "40",
    "nb" => "41",
    "mo" => "42",
    "tc" => "43",
    "ru" => "44",
    "rh" => "45",
    "pd" => "46",
    "ag" => "47",
    "cd" => "48",
    "in" => "49",
    "sn" => "50",
    "sb" => "51",
    "te" => "52",
    "i" => "53",
    "xe" => "54",
    "cs" => "55",
    "ba" => "56",
    "la" => "57",
    "ce" => "58",
    "pr" => "59",
    "nd" => "60",
    "pm" => "61",
    "sm" => "62",
    "eu" => "63",
    "gd" => "64",
    "tb" => "65",
    "dy" => "66",
    "ho" => "67",
    "er" => "68",
    "tm" => "69",
    "yb" => "70",
    "lu" => "71",
    "hf" => "72",
    "ta" => "73",
    "w" => "74",
    "re" => "75",
    "os" => "76",
    "ir" => "77",
    "pt" => "78",
    "au" => "79",
    "hg" => "80",
    "tl" => "81",
    "pb" => "82",
    "bi" => "83",
    "po" => "84",
    "at" => "85",
    "rn" => "86",
    "fr" => "87",
    "ra" => "88",
    "ac" => "89",
    "th" => "90",
    "pa" => "91",
    "u" => "92",
    "np" => "93",
    "pu" => "94",
    "am" => "95",
    "cm" => "96",
    "bk" => "97",
    "cf" => "98",
    "es" => "99",
    "fm" => "100",
    "md" => "101",
    "no" => "102",
    "lr" => "103",
    "rf" => "104",
    "ha" => "105"
);

sub new {
    my $this = shift;
    my $class = ref($this) || $this;
    my $self = {};
    bless $self, $class;
    $self->initialize(@_);
    return $self;
}

sub initialize {
    my $self = shift;
    my $mol = shift;

    $self->{"position"} = [];
    $self->{"element"} = [];
    my $i = 0;
    while ($mol =~ s/^\s*(\w+)\s+$fltrx\s+$fltrx\s+$fltrx\s*\n//) {
        my $sym = $1;
        my $x = $2;
        my $y = $3;
        my $z = $4;
        $self->{"element"}[$i] = $sym;
        $self->{"position"}[$i] = [ $x, $y, $z ];
        $i++;
    }

    $self->{"natom"} = $i;
}

sub string {
    my $self = shift;
    my $mol = "";
    for ($i = 0; $i < $self->n_atom(); $i++) {
        $mol = sprintf "%s  %s  %14.10f %14.10f %14.10f\n",
                       $mol, $self->element($i),
                       $self->position($i,0),
                       $self->position($i,1),
                       $self->position($i,2);
    }

    $mol;
}

sub n_atom {
    my $self = shift;
    printf "Molecule: returning natom = %d\n", $self->{"natom"} if ($debug);
    $self->{"natom"};
}

sub element {
    my $self = shift;
    my $i = shift;
    $self->{"element"}[$i];
}

sub z {
    my $self = shift;
    my $i = shift;
    $sym_to_z{lc($self->{"element"}[$i])};
}

sub position {
    my $self = shift;
    my $i = shift;
    my $xyz = shift;
    $self->{"position"}[$i][$xyz];
}

sub geometry {
    my $self = shift;
    my $geom = [];
    my $ngeom = 0;
    my $fence = $self->{"natom"}-1;
    foreach $i (0..$fence) {
        foreach $xyz (0..2) {
            $geom->[$ngeom] = $self->{"position"}[$i][$xyz];
            $ngeom = $ngeom + 1;
        }
    }
    $geom;
}

sub atom_xyz {
    my $self = shift;
    my $i = shift;
    my $geom = [];
    my $ngeom = 0;
    foreach $xyz (0..2) {
        $geom->[$ngeom] = $self->{"position"}[$i][$xyz];
        $ngeom = $ngeom + 1;
    }
    $geom;
}

sub dot {
    my $v1 = shift;
    my $v2 = shift;
    my $d = 0.0;
    foreach $xyz (0..2) {
        $d = $d + $v1->[$xyz] * $v2->[$xyz];
    }
    $d;
}

sub diff {
    my $v1 = shift;
    my $v2 = shift;
    my $diff = [];
    foreach $xyz (0..2) {
        $diff->[$xyz] = $v1->[$xyz] - $v2->[$xyz];
    }
    $diff;
}

sub vecstr {
    my $v = shift;
    sprintf "%12.8f %12.8f %12.8f", $v->[0], $v->[1], $v->[2];
}

# numbering starts at 1 for bond
sub bond {
    my $self = shift;
    my $a1 = shift() - 1;
    my $a2 = shift() - 1;
    my $d = diff($self->atom_xyz($a1),$self->atom_xyz($a2));
    #printf "v1 = %s\n", vecstr($self->atom_xyz($a1));
    #printf "v2 = %s\n", vecstr($self->atom_xyz($a2));
    #printf "diff = %s\n", vecstr($d);
    sqrt(dot($d,$d));
}

# numbering starts at 1 for bend
sub bend {
    my $self = shift;
    my $a1 = shift() - 1;
    my $a2 = shift() - 1;
    my $a3 = shift() - 1;
    my $diff12 = diff($self->atom_xyz($a1), $self->atom_xyz($a2));
    my $diff32 = diff($self->atom_xyz($a3), $self->atom_xyz($a2));
    POSIX::acos(dot($diff12,$diff32)/sqrt(dot($diff12,$diff12)*dot($diff32,$diff32))) * 180.0 / 3.14159265358979323846;
}

# numbering starts at 1 for tors
sub tors {
    my $self = shift;
    my $a1 = shift() - 1;
    my $a2 = shift() - 1;
    my $a3 = shift() - 1;
    my $a4 = shift() - 1;
    die "Molecule::tors not available";
}

1;
mpqc-2.3.1/lib/perl/QCParse.pm0000755001335200001440000010102410406115656015403 0ustar  cljanssusers#
eval 'exec perl $0 $*'
    if 0;

require Molecule;

##########################################################################

package QCParse;
$debug = 0;

sub testparse {
    my $parse = new QCParse;

    my $string = "x:
 xval
test_basis: STO-3G 6-311G**
charge: 1
method: scf
basis: sto-3g
state: 3b1
molecule:
  H 0 0.0000001 1.00000001
  H 0 0 -1
gradient: yes
optimize: no
frequencies: yes
properties: NPA
y:
yval
z: zval1 zval2
zval3
h:
0 a
1
 2  c";

    print "string:\n--------------\n$string\n--------------\n";

    $parse->parse_string($string);
    $parse->doprint();

    my @t = $parse->value_as_array('h');
    print "-----------------\n";
    for ($i = 0; $i <= $#t; $i++) {
        print "$i: $t[$i]\n";
    }
    print "-----------------\n";

    @t = $parse->value_as_lines('h');
    print "-----------------\n";
    for ($i = 0; $i <= $#t; $i++) {
        print "$i: $t[$i]\n";
    }
    print "-----------------\n";

    my $qcinp = new QCInput($parse);
    my $test_basis = $parse->value("test_basis");
    my @test_basis_a = $parse->value_as_array("test_basis");
    my $state = $qcinp->state();
    my $mult = $qcinp->mult();
    my $method = $qcinp->method();
    my $charge = $qcinp->charge();
    my $basis = $qcinp->basis();
    my $gradient = $qcinp->gradient();
    my $frequencies = $qcinp->frequencies();
    my $optimize = $qcinp->optimize();
    my $natom = $qcinp->n_atom();
    foreach $i (@test_basis_a) {
        print "test_basis_a: $i\n";
    }
    print "test_basis = $test_basis\n";
    print "state = $state\n";
    print "mult = $mult\n";
    print "method = $method\n";
    print "basis = $basis\n";
    print "optimize = $optimize\n";
    print "gradient = $gradient\n";
    print "frequencies = $frequencies\n";
    print "natom = $natom\n";
    for ($i = 0; $i < $natom; $i++) {
        printf "%s %14.8f %14.8f %14.8f\n", $qcinp->element($i),
                                $qcinp->position($i,0),
                                $qcinp->position($i,1),
                                $qcinp->position($i,2);
    }
    printf "qcinp errors: %s\n", $qcinp->error();

    my $inpwr = new MPQCInputWriter($qcinp);
    printf "MPQC input:\n%s", $inpwr->input_string();
}

sub new {
    my $this = shift;
    my $class = ref($this) || $this;
    my $self = {};
    bless $self, $class;
    $self->initialize();
    return $self;
}

sub initialize {
    my $self = shift;
    $self->{'keyval'} = {};
    $self->{'error'} = "";
}

sub parse_file {
    my $self = shift;
    my $file = shift;
    if (! -f "$file") {
        $self->{"ok"} = 0;
        $self->error("File $file not found.");
        return;
    }
    open(INPUT, "<$file");
    my $string = "";
    while () {
        $string = "$string$_";
    }
    close(INPUT);
    #print "Got file:\n$string\n";
    $self->parse_string($string);
    $self->{"ok"} = 1;
}

sub write_file {
    my $self = shift;
    my $file = shift;
    my $keyval = $self->{'keyval'};
    my @keys = keys(%$keyval);
    open(OUTPUT, ">$file");
    foreach $key (@keys) {
        my $value = $keyval->{$key};
        print OUTPUT "${key}:\n";
        print OUTPUT "$value\n";
    }
    close(OUTPUT);
}

sub parse_string {
    my $self = shift;
    my $string = shift;
    my $value = "";
    my $keyword = "";
    $string = "$string\n";
    while ($string) {
        $string =~ s/^[^\n]*\n//;
        $_ = $&;
        s/#.*//;
        if (/^\s*(\w+)\s*:\s*(.*)\s*$/) {
            $self->add($keyword, $value);
            $keyword = $1;
            $value = $2;
        }
        elsif (/^\s*$/) {
            $self->add($keyword, $value);
            $keyword = "";
            $value = "";
        }
        else {
            $value = "$value$_";
        }
    }
    $self->add($keyword, $value);
}

sub add {
    my $self = shift;
    my $keyword = shift;
    my $value = shift;
    if ($keyword ne "") {
        $self->{'keyval'}{$keyword} = $value;
        printf("%s = %s\n", $keyword, $value) if ($debug);
    }
}

# returns the value of the keyword
sub value {
    my $self = shift;
    my $keyword = shift;
    my $keyval = $self->{'keyval'};
    my $value = $keyval->{$keyword};
    return $value;
}

# sets the value of the keyword
sub set_value {
    my $self = shift;
    my $keyword = shift;
    my $value = shift;
    my $keyval = $self->{'keyval'};
    $keyval->{$keyword} = $value;
    return $value;
}

# returns the value of the keyword
sub boolean_value {
    my $self = shift;
    my $keyword = shift;
    my $keyval = $self->{'keyval'};
    $_ = $keyval->{$keyword};
    return "1" if (/^\s*(y|yes|1|true|t)\s*$/i);
    return "0" if (/^\s*(n|no|0|false|f|)\s*$/i);
    "";
}

# returns an array of whitespace delimited tokens
sub value_as_array {
    my $self = shift;
    my $keyword = shift;
    my $keyval = $self->{'keyval'};
    my $value = $keyval->{$keyword};
    my @array = ();
    $i = 0;
    $value =~ s/^\s+$//;
    while ($value ne '') {
        $value =~ s/^\s*(\S+)\s*//s;
        $array[$i] = $1;
        $i++;
    }
    return @array;
}

# returns an array reference of whitespace delimited tokens
sub value_as_arrayref {
    my $self = shift;
    my $keyword = shift;
    my $keyval = $self->{'keyval'};
    my $value = $keyval->{$keyword};
    my $array = [];
    $i = 0;
    $value =~ s/^\s+$//;
    while ($value ne '') {
        $value =~ s/^\s*(\S+)\s*//s;
        $array->[$i] = $1;
        $i++;
    }
    return $array;
}

# returns an array of lines
sub value_as_lines {
    my $self = shift;
    my $keyword = shift;
    my $keyval = $self->{'keyval'};
    my $value = $keyval->{$keyword};
    my @array = ();
    $i = 0;
    while ($value) {
        $value =~ s/^\s*(.*)\s*\n//;
        $array[$i] = $1;
        $i++;
    }
    return @array;
}

# returns 1 if the input file existed
sub ok {
    my $self = shift;
    $self->{"ok"};
}

sub display {
    my $self = shift;
    my @keys = @_ ? @_ : sort keys %$self;
    foreach $key (@keys) {
        print "\t$key => $self->{$key}\n";
    }
}

sub doprint {
    my $self = shift;
    print "QCParse:\n";
    my $keyval = $self->{'keyval'};
    foreach $i (keys %$keyval) {
        my $val = $keyval->{$i};
        $val =~ s/\n/\\n/g;
        print "keyword = $i, value = $val\n";
    }
}

sub error {
    my $self = shift;
    my $msg = shift;
    $self->{"error"} = "$self->{'error'}$msg";
}

##########################################################################

package QCInput;
$debug = 0;

sub new {
    my $this = shift;
    my $class = ref($this) || $this;
    my $self = {};
    bless $self, $class;
    $self->initialize(@_);
    return $self;
}

sub initialize {
    my $self = shift;
    my $parser = shift;
    if ($parser eq "") {
        $parser = new QCParse;
    }
    $self->{"parser"} = $parser;
    $self->{"error"} = $parser->error();

    $self->{"molecule"} = new Molecule($parser->value("molecule"));
}

sub error {
    my $self = shift;
    my $msg = shift;
    $self->{"error"} = "$self->{'error'}$msg";
}

sub checkpoint {
    my $self = shift;
    my $bval = $self->{"parser"}->boolean_value("checkpoint");
    my $val = $self->{"parser"}->value("checkpoint");
    if ($val ne "" && $bval eq "") {
        $self->error("Bad value for checkpoint: $val");
        $bval = "0";
    }
    elsif ($val eq "") {
        $bval = "1";
    }
    $bval;
}

sub restart {
    my $self = shift;
    my $bval = $self->{"parser"}->boolean_value("restart");
    my $val = $self->{"parser"}->value("restart");
    if ($val ne "" && $bval eq "") {
        $self->error("Bad value for restart: $val");
        $bval = "0";
    }
    elsif ($val eq "") {
        $bval = "1";
    }
    $bval;
}

sub label {
    my $self = shift;
    $self->{"parser"}->value("label");
}

sub charge {
    my $self = shift;
    $_ = $self->{"parser"}->value("charge");
    s/^\s+//;
    s/\s+$//;
    s/^\+//;
    if (/^$/) { $_ = "0"; }
    if (! /^-?\d+$/) {
        $self->error("Bad charge: $_ (using 0)\n");
        $_ = "0";
    }
    $_;
}

sub method {
    my $self = shift;
    $_ = $self->{"parser"}->value("method");
    s/^\s+//;
    s/\s+$//;
    if ($_ eq "") {
        $self->error("No method given (using default).\n");
        $_ = "SCF";
    }
    tr/a-z/A-Z/;
    $_;
}

sub symmetry {
    my $self = shift;
    $_ = $self->{"parser"}->value("symmetry");
    s/^\s*//;
    s/\s*$//;
    uc $_;
}

sub memory {
    my $self = shift;
    $_ = $self->{"parser"}->value("memory");
    s/^\s*//;
    s/\s*$//;
    if ($_ eq "") {
        $_ = 32000000;
    }
    $_;
}

sub state {
    my $self = shift;
    $_ = $self->{"parser"}->value("state");
    s/^\s*//;
    s/\s*$//;
    uc $_;
}

sub mult {
    my $self = shift;
    $_ = $self->state();
    s/^\s*(\d+)/\1/;
    if (/^\s*$/) {
        $_ = 1;
    }
    $_;
}

sub basis {
    my $self = shift;
    $_ = $self->{"parser"}->value("basis");
    s/^\s+//;
    s/\s+$//;
    if ($_ eq "") {
        $self->error("No basis given (using default).\n");
        $_ = "STO-3G";
    }
    $_;
}

sub auxbasis {
    my $self = shift;
    $_ = $self->{"parser"}->value("auxbasis");
    s/^\s+//;
    s/\s+$//;
    if ($_ eq "") {
        $self->error("No auxiliary basis given (using default).\n");
        $_ = "STO-3G";
    }
    $_;
}

sub grid {
    my $self = shift;
    $_ = $self->{"parser"}->value("grid");
    s/^\s+//;
    s/\s+$//;
    if ($_ eq "") {
        $_ = "default";
    }
    $_;
}

sub gradient {
    my $self = shift;
    my $bval = $self->{"parser"}->boolean_value("gradient");
    if ($bval eq "") {
        my $val = $self->{"parser"}->value("gradient");
        $self->error("Bad value for gradient: $val");
    }
    $bval;
}

sub fzc {
    my $self = shift;
    $_ = $self->{"parser"}->value("fzc");
    s/^\s+//;
    s/\s+$//;
    if ($_ eq "") {
        $_ = 0;
    }
    $_;
}

sub fzv {
    my $self = shift;
    $_ = $self->{"parser"}->value("fzv");
    s/^\s+//;
    s/\s+$//;
    if ($_ eq "") {
        $_ = 0;
    }
    $_;
}

sub docc {
    my $self = shift;
    $_ = $self->{"parser"}->value("docc");
    s/^\s+//;
    s/\s+$//;
    if ($_ eq "" || $_ eq "-") {
        $_ = "auto";
    }
    $_;
}

sub socc {
    my $self = shift;
    $_ = $self->{"parser"}->value("socc");
    s/^\s+//;
    s/\s+$//;
    if ($_ eq "" || $_ eq "-") {
        $_ = "auto";
    }
    $_;
}

sub optimize {
    my $self = shift;
    my $bval = $self->{"parser"}->boolean_value("optimize");
    if ($bval eq "") {
        my $val = $self->{"parser"}->value("optimize");
        $self->error("Bad value for optimize: $val");
    }
    $bval;
}

# returns "" if orthog_method not set
sub orthog_method {
    my $self = shift;
    my $bval = $self->{"parser"}->value("orthog_method");
    $bval;
}

# returns "" if lindep_tol not set
sub lindep_tol {
    my $self = shift;
    my $bval = $self->{"parser"}->value("lindep_tol");
    $bval;
}

sub transition_state {
    my $self = shift;
    my $bval = $self->{"parser"}->boolean_value("transition_state");
    if ($bval eq "") {
        my $val = $self->{"parser"}->value("transition_state");
        $self->error("Bad value for transtion_state: $val");
    }
    $bval;
}

sub frequencies {
    my $self = shift;
    my $bval = $self->{"parser"}->boolean_value("frequencies");
    if ($bval eq "") {
        my $val = $self->{"parser"}->value("frequencies");
        $self->error("Bad value for frequencies: $val");
    }
    $bval;
}

sub axyz_lines {
    my $self = shift;
    $self->molecule()->string();
}

sub molecule() {
    my $self = shift;
    return $self->{"molecule"};
}

sub n_atom {
    my $self = shift;
    printf "QCInput: returning natom = %d\n", $self->{"natom"} if ($debug);
    $self->molecule()->n_atom();
}

sub element {
    my $self = shift;
    $self->molecule()->element(@_);
}

sub position {
    my $self = shift;
    $self->molecule()->position(@_);
}

sub write_file {
    my $self = shift;
    my $file = shift;
    my $parser = $self->{'parser'};
    $parser->write_file($file);
}

sub mode_following() {
    my $self = shift;
    return scalar($self->{"parser"}->value_as_array("followed")) != 0;
}

# returns 1 if the input file existed
sub ok {
    my $self = shift;
    $self->{"parser"}->{"ok"};
}

##########################################################################

package InputWriter;

# Input Writer is abstract
sub new {
    my $this = shift;
    my $class = ref($this) || $this;
    my $self = {};
    bless $self, $class;
    $self->initialize(@_);
    return $self;
}

sub initialize() {
    my $self = shift;
    my $qcinput = shift;
    $self->{"qcinput"} = $qcinput;
}

# this should be overridden
sub input_string() {
    "";
}

sub write_input() {
    my $self = shift;
    my $file = shift;
    my $input = $self->input_string();
    open(OUTPUT,">$file");
    printf OUTPUT "%s", $input;
    close(OUTPUT);
}

sub write_qcinput {
    my $self = shift;
    my $file = shift;
    my $qcinput = $self->{'qcinput'};
    $qcinput->write_file($file);
}

##########################################################################

package MPQCInputWriter;
@ISA = qw( InputWriter );
%methodmap = ("MP2-R12/A" => "MBPT2_R12",
              "MP2-R12/A'" => "MBPT2_R12",
              "MP2" => "MBPT2",
              "OPT1[2]" => "MBPT2",
              "OPT2[2]" => "MBPT2",
              "ZAPT2" => "MBPT2",
              "MP2V1" => "MBPT2",
              "OPT1[2]V1" => "MBPT2",
              "OPT2[2]V1" => "MBPT2",
              "ZAPT2V1" => "MBPT2",
              "MP2V2" => "MBPT2",
              "OPT1[2]V2" => "MBPT2",
              "OPT2[2]V2" => "MBPT2",
              "ZAPT2V2" => "MBPT2",
              "MP2V2LB" => "MBPT2",
              "OPT1[2]V2LB" => "MBPT2",
              "OPT2[2]V2LB" => "MBPT2",
              "ZAPT2V2LB" => "MBPT2",
              "ROSCF" => "SCF",
              "SCF" => "SCF",
              "UHF" => "UHF",
              "CLHF" => "CLHF",
              "HSOSHF" => "HSOSHF",
              "HF" => "SCF",
              "HFK" => "DFT",
              "XALPHA" => "DFT",
              "HFS"    => "DFT",
              "HFB"    => "DFT",
              "HFG96"  => "DFT",
              "BLYP"   => "DFT",
              "B3LYP"  => "DFT",
              "KMLYP"  => "DFT",
              "B3PW91"  => "DFT",
              "PBE"    => "DFT",
              "PW91"    => "DFT",
              "SPZ81"   => "DFT",
              "B3P86"   => "DFT",
              "BP86"    => "DFT",
              "BPW91"   => "DFT",
              "CLHFK" => "DFT",
              "CLXALPHA" => "DFT",
              "CLHFS"    => "DFT",
              "CLHFB"    => "DFT",
              "CLHFG96"  => "DFT",
              "CLBLYP"   => "DFT",
              "CLB3LYP"  => "DFT",
              "CLKMLYP"  => "DFT",
              "CLB3PW91"  => "DFT",
              "CLPBE"    => "DFT",
              "CLPW91"    => "DFT",
              "SPZ81"   => "DFT",
              "B3P86"   => "DFT",
              "BP86"    => "DFT",
              "BPW91"   => "DFT",
              "HSOSHFK" => "DFT",
              "HSOSXALPHA" => "DFT",
              "HSOSHFS"    => "DFT",
              "HSOSHFB"    => "DFT",
              "HSOSHFG96"  => "DFT",
              "HSOSBLYP"   => "DFT",
              "HSOSB3LYP"  => "DFT",
              "HSOSKMLYP"  => "DFT",
              "HSOSB3PW91"  => "DFT",
              "HSOSPBE"    => "DFT",
              "HSOSPW91"    => "DFT",
              "HSOSSPZ81"   => "DFT",
              "HSOSB3P86"   => "DFT",
              "HSOSBP86"    => "DFT",
              "HSOSBPW91"   => "DFT",
              "UHFK" => "DFT",
              "UXALPHA" => "DFT",
              "UHFS"    => "DFT",
              "UHFB"    => "DFT",
              "UHFG96"  => "DFT",
              "UBLYP"   => "DFT",
              "UB3LYP"  => "DFT",
              "UKMLYP"  => "DFT",
              "UB3PW91"  => "DFT",
              "UPBE"    => "DFT",
              "UPW91"    => "DFT",
              "USPZ81"   => "DFT",
              "UB3P86"   => "DFT",
              "UBP86"    => "DFT",
              "UBPW91"   => "DFT",
             );
%mbpt2r12stdapproxmap = ("MP2-R12/A" => "A",
                         "MP2-R12/A'" => "A'",
                         );
%mbpt2map = ("MP2" => "mp",
             "OPT1[2]" => "opt1",
             "OPT2[2]" => "opt2",
             "ZAPT2" => "zapt",
             "MP2V1" => "mp",
             "OPT1[2]V1" => "opt1",
             "OPT2[2]V1" => "opt2",
             "ZAPT2V1" => "zapt",
             "MP2V2" => "mp",
             "OPT1[2]V2" => "opt1",
             "OPT2[2]V2" => "opt2",
             "ZAPT2V2" => "zapt",
             "MP2V2LB" => "mp",
             "OPT1[2]V2LB" => "opt1",
             "OPT2[2]V2LB" => "opt2",
             "ZAPT2V2LB" => "zapt");
%mbpt2algmap = ("MP2" => "",
                "OPT1[2]" => "",
                "OPT2[2]" => "",
                "ZAPT2" => "",
                "MP2V1" => "v1",
                "OPT1[2]V1" => "v1",
                "OPT2[2]V1" => "v1",
                "ZAPT2V1" => "v1",
                "MP2V2" => "v2",
                "OPT1[2]V2" => "v2",
                "OPT2[2]V2" => "v2",
                "ZAPT2V2" => "v2",
                "MP2V2LB" => "v2lb",
                "OPT1[2]V2LB" => "v2lb",
                "OPT2[2]V2LB" => "v2lb",
                "ZAPT2V2LB" => "v2lb");
$debug = 0;

sub new {
    my $this = shift;
    my $class = ref($this) || $this;
    my $self = {};
    bless $self, $class;

    $self->initialize(@_);
    return $self;
}

sub initialize() {
    my $self = shift;
    my $qcinput = shift;
    $self->{"qcinput"} = $qcinput;
}

sub docc_string() {
    my $self = shift;
    my $qcinput = $self->{"qcinput"};
    my $occs = $qcinput->docc();
    if ($occs eq "auto") { return ""; }
    $occs =~ s/,/ /g;
    "docc = [ $occs ]";
}

sub socc_string() {
    my $self = shift;
    my $qcinput = $self->{"qcinput"};
    my $occs = $qcinput->socc();
    if ($occs eq "auto") { return ""; }
    $occs =~ s/,/ /g;
    "socc = [ $occs ]";
}

sub input_string() {
    my $self = shift;
    my $qcinput = $self->{"qcinput"};
    my $qcparse = $qcinput->{"parser"};

    my $use_cints = 0;
    my $do_cca = $qcparse->value("do_cca");

    printf "molecule = %s\n", $qcparse->value("molecule") if ($debug);

    my $symmetry = $qcinput->symmetry();
    my $mol = "% molecule specification";
    $mol = "$mol\nmolecule: (";
    $symmetry = lc $symmetry if ($symmetry eq "AUTO");
    if ($qcinput->frequencies()) {
        $mol = "$mol\n  symmetry = C1";
    }
    else {
        $mol = "$mol\n  symmetry = $symmetry";
    }
    $mol = "$mol\n  unit = angstrom";
    $mol = "$mol\n  { atoms geometry } = {";
    printf "MPQCInputWriter: natom = %d\n", $qcinput->n_atom() if ($debug);
    my $i;
    for ($i = 0; $i < $qcinput->n_atom(); $i++) {
        $mol = sprintf "%s\n    %2s     [ %18.12f %18.12f %18.12f ]",
                       $mol, $qcinput->element($i),
                       $qcinput->position($i,0),
                       $qcinput->position($i,1),
                       $qcinput->position($i,2);
    }
    $mol = "$mol\n  }";
    $mol = "$mol\n)\n";

    my $basis = "% basis set specification";
    $basis = "$basis\nbasis: (";
    $basis = sprintf "%s\n  name = \"%s\"", $basis, $qcinput->basis();
    $basis = "$basis\n  molecule = \$:molecule";
    $basis = "$basis\n)\n";

    my $integrals = "";
    if($do_cca) {
      $integrals = "% using cca integrals";
      $integrals = "$integrals\nintegrals: (";
      my $buffer_type = $qcparse->value("integral_buffer");
      if( $buffer_type ne "opaque" && $buffer_type ne "array" ) {
        $buffer_type = "opaque";
      }     
      my $int_package = $qcparse->value("integral_package");
      if( $int_package ne "intv3" && $int_package ne "cints" ) {
        $int_package = "intv3";
      }
      $integrals = "$integrals\n  integral_buffer = $buffer_type";
      $integrals = "$integrals\n  integral_package = $int_package";
      $integrals = "$integrals\n  evaluator_factory = MPQC.IntegralEvaluatorFactory";
      $integrals = "$integrals\n  molecule = \$:molecule";
      $integrals = "$integrals\n)\n";
    }

    my $fixed = $qcparse->value_as_arrayref("fixed");
    my $followed = $qcparse->value_as_arrayref("followed");
    if (scalar(@{$fixed}) != 0) {
        $fixed = $self->mpqc_fixed_coor($fixed);
    }
    else {
        $fixed = "";
    }
    if (scalar(@{$followed}) != 0) {
        $followed = $self->mpqc_followed_coor($followed);
    }
    else {
        $followed = "";
    }

    my $coor = "  % molecular coordinates for optimization";
    $coor = "$coor\n  coor: (";
    $coor = "$coor\n    molecule = \$:molecule";
    $coor = "$coor\n    generator: (";
    $coor = "$coor\n      molecule = \$:molecule";
    $coor = "$coor\n    )";
    $coor = "$coor$followed";
    $coor = "$coor$fixed";
    $coor = "$coor\n  )\n";

    my $charge = $qcinput->charge();
    my $mult = $qcinput->mult();
    my $docc = $self->docc_string();
    my $socc = $self->socc_string();

    my $grid = $qcinput->grid();

    my $memory = $qcinput->memory();
    my $inputmethod = $methodmap{uc($qcinput->method())};
    my $method = "$inputmethod";
    $method = "SCF" if ($method eq "");
    my $openmethod = substr(uc($qcinput->method()),0,4);
    if (substr($openmethod,0,2) eq "CL") { $openmethod = "CL"; }
    if (substr($openmethod,0,1) eq "U") { $openmethod = "U"; }
    if ($method eq "SCF") {
        if ($openmethod eq "U") {
            $method = "UHF";
        }
        elsif ($openmethod eq "CL") {
            $method = "CLHF";
        }
        elsif ($openmethod eq "HSOS") {
            $method = "HSOSHF";
        }
        elsif ($qcinput->mult() == 1) {
            $method = "CLHF";
            $openmethod = "CL";
        }
        else {
            $method = "HSOSHF";
            $openmethod = "HSOS";
        }
    }
    my $functional;
    if ($method eq "DFT") {
        $functional = uc($qcinput->method());
        if ($openmethod eq "U") {
            $method = "UKS";
            $functional = substr($functional,1);
        }
        elsif ($openmethod eq "CL") {
            $method = "CLKS";
            $functional = substr($functional,2);
        }
        elsif ($openmethod eq "HSOS") {
            $method = "HSOSKS";
            $functional = substr($functional,4);
        }
        elsif ($qcinput->mult() == 1) {
            $method = "CLKS";
            $openmethod = "CL";
        }
        else {
            $method = "UKS";
            $openmethod = "U";
        }
    }
    my $orthog_method = $qcinput->orthog_method();
    my $lindep_tol = $qcinput->lindep_tol();
    my $mole = "  do_energy = yes";
    if ($qcinput->gradient()) {
        $mole = "$mole\n  do_gradient = yes";
    }
    else {
        $mole = "$mole\n  do_gradient = no";
    }
    if($do_cca) {
      $mole = "$mole\n  do_cca = yes";
    }
    $mole = "$mole\n  % method for computing the molecule's energy";
    $mole = "$mole\n  mole<$method>: (";
    $mole = "$mole\n    molecule = \$:molecule";
    $mole = "$mole\n    basis = \$:basis";
    $mole = "$mole\n    coor = \$..:coor";
    $mole = "$mole\n    memory = $memory";
    if($do_cca) {
      $mole = "$mole\n    integrals = \$:integrals";
    }
    if ($inputmethod eq "SCF" || $inputmethod eq "UHF"
        || $method eq "CLKS" || $method eq "UKS" || $method eq "HSOSKS") {
        $mole = "$mole\n    total_charge = $charge";
        $mole = "$mole\n    multiplicity = $mult";
        $mole = "$mole\n    print_npa = yes";
        if ($docc ne "") {$mole = "$mole\n    $docc";}
        if ($socc ne "") {$mole = "$mole\n    $socc";}
        if ($orthog_method ne "" ) {
            $mole = "$mole\n    orthog_method = $orthog_method";
        }
        if ($lindep_tol ne "" ) {
            $mole = "$mole\n    lindep_tol = $lindep_tol";
        }
    }
    if ($method eq "CLKS" || $method eq "UKS" || $method eq "HSOSKS") {
        $mole = "$mole\n    functional: name = \"$functional\"";
    }
    if (($method eq "CLKS" || $method eq "UKS" || $method eq "HSOSKS")
        && $grid ne "default") {
        $mole = "$mole\n    integrator: (grid = $grid)";
    }
    if ($method eq "MBPT2_R12") {
        my $stdapprox = $mbpt2r12stdapproxmap{uc($qcinput->method())};
        my $auxbasis = $qcinput->auxbasis();
        my $fzc = $qcinput->fzc();

        $mole = sprintf "%s\n    stdapprox = \"%s\"", $mole, $stdapprox;
        $mole = "$mole\n    integrals: ()";
        $mole = "$mole\n    nfzc = $fzc";
        # don't write an auxbasis if the auxbasis is the same as the basis set.
        # this will speed up the calculation
        if ("$auxbasis" ne "" && "$auxbasis" ne $qcinput->basis()) {
            $mole = "$mole\n    aux_basis: (";
            $mole = sprintf "%s\n      name = \"%s\"", $mole, $auxbasis;
            $mole = "$mole\n      molecule = \$:molecule";
            $mole = "$mole\n    )\n";
        }
        $mole = append_reference($mole,"CLHF",$charge,$mult,$memory,$orthog_method,
                                 $lindep_tol,$docc,$socc,"DZ (Dunning)");
        $use_cints = 1;
    }
    elsif ($method eq "MBPT2") {
        my $fzc = $qcinput->fzc();
        my $fzv = $qcinput->fzv();
        my $mbpt2method = $mbpt2map{uc($qcinput->method())};
        my $mbpt2algorithm = $mbpt2algmap{uc($qcinput->method())};
        $mole = "$mole\n    method = $mbpt2method";
        if ($mbpt2algorithm ne "") {
            $mole = "$mole\n    algorithm = $mbpt2algorithm";
        }
        $mole = "$mole\n    nfzc = $fzc";
        $mole = "$mole\n    nfzv = $fzv";
        my $refmethod = "";
        if ($qcinput->mult() == 1) {
            $refmethod = "CLHF";
        }
        else {
            $refmethod = "HSOSHF";
        }
        $mole = append_reference($mole,$refmethod,$charge,$mult,$memory,$orthog_method,
                                 $lindep_tol,$docc,$socc,"STO-3G");
    }
    elsif (! ($basis =~ /^STO/
              || $basis =~ /^MI/
              || $basis =~ /^\d-\d1G$/) && ! $do_cca ) {
        my $guessmethod = "${openmethod}HF";
        $mole = "$mole\n    guess_wavefunction<$guessmethod>: (";
        $mole = "$mole\n      molecule = \$:molecule";
        $mole = "$mole\n      total_charge = $charge";
        $mole = "$mole\n      multiplicity = $mult";
        if ($docc ne "") {$mole = "$mole\n      $docc";}
        if ($socc ne "") {$mole = "$mole\n      $socc";}
        $mole = "$mole\n      basis: (";
        $mole = "$mole\n        molecule = \$:molecule";
        $mole = "$mole\n        name = \"STO-3G\"";
        $mole = "$mole\n      )";
        $mole = "$mole\n      memory = $memory";
        if($do_cca) {
          $mole = "$mole\n      integrals = \$:integrals";
        }
        $mole = "$mole\n    )";
    }
    if ($qcinput->frequencies()) {
        $mole = "$mole\n    hessian: (";
        if ($symmetry ne "C1") {
            $mole="$mole\n      point_group: symmetry = $symmetry";
        }
        $mole = "$mole\n      checkpoint = no";
        $mole = "$mole\n      restart = no";
        $mole = "$mole\n    )";
    }
    $mole = "$mole\n  )\n";

    my $opt;
    if ($qcinput->optimize()) {
        $opt = "  optimize = yes";
    }
    else {
        $opt = "  optimize = no";
    }
    my $optclass, $updateclass;
    if ($qcinput->transition_state()) {
        $optclass = "EFCOpt";
        $updateclass = "PowellUpdate";
    }
    else {
        $optclass = "QNewtonOpt";
        $updateclass = "BFGSUpdate";
    }
    $opt = "$opt\n  % optimizer object for the molecular geometry";
    $opt = "$opt\n  opt<$optclass>: (";
    $opt = "$opt\n    max_iterations = 20";
    $opt = "$opt\n    function = \$..:mole";
    if ($qcinput->transition_state()) {
        $opt = "$opt\n    transition_state = yes";
        if ($qcinput->mode_following()) {
            $opt = "$opt\n    hessian = [ [ -0.1 ] ]";
            $opt = "$opt\n    mode_following = yes";
        }
    }
    $opt = "$opt\n    update<$updateclass>: ()";
    $opt = "$opt\n    convergence: (";
    $opt = "$opt\n      cartesian = yes";
    $opt = "$opt\n      energy = \$..:..:mole";
    $opt = "$opt\n    )";
    $opt = "$opt\n  )\n";

    my $freq = "";
    if ($qcinput->frequencies()) {
        $freq = "% vibrational frequency input";
        $freq = "$freq\n  freq: (";
        if ($symmetry ne "C1") {
            $freq = "$freq\n    point_group: symmetry = $symmetry";
        }
        $freq = "$freq\n    molecule = \$:molecule";
        $freq = "$freq\n  )\n";
    }

    my $mpqcstart = sprintf ("mpqc: (\n  checkpoint = %s\n",
                             bool_to_yesno($qcinput->checkpoint()));
    $mpqcstart = sprintf ("%s  savestate = %s\n",
                          $mpqcstart,bool_to_yesno($qcinput->checkpoint()));
    $mpqcstart = sprintf ("%s  restart = %s\n",
                          $mpqcstart,bool_to_yesno($qcinput->restart()));
    if ($use_cints) {
        $mpqcstart = "$mpqcstart  integrals: ()\n";
    }
    my $mpqcstop = ")\n";
    my $emacs = "% Emacs should use -*- KeyVal -*- mode\n";
    my $warn = "% this file was automatically generated\n";
    my $lab = $qcinput->label();
    my $label = "";
    if (! $lab =~ /^\s*$/) {
        $label = "% label: $lab";
        $label =~ s/\n/\n% label: /g;
        $label = "$label\n";
    }
    "$emacs$warn$label$mol$basis$integrals$mpqcstart$coor$mole$opt$freq$mpqcstop";
}

sub mpqc_fixed_coor {
    my $self = shift;
    my $coorref = shift;
    my $result = "";
    $result = "\n    fixed: [";
    while (scalar(@{$coorref}) != 0) {
        my $nextcoor = $self->mpqc_sum_coor("      ","",$coorref);
        $result = "$result\n$nextcoor";
    }
    $result = "$result\n    ]";
}

sub mpqc_followed_coor {
    my $self = shift;
    my $coorref = shift;
    sprintf "\n%s", $self->mpqc_sum_coor("    ","followed",$coorref);
}

sub mpqc_sum_coor {
    my $self = shift;
    my $space = shift;
    my $name = shift;
    my $coor = shift;
    my $result = "$space$name:(";
    $result = "$result\n$space  coor: [";
    my @coef = ();
    do {
        $coef[$ncoor] = shift @{$coor};
        my $simple = $self->mpqc_coor($coor);
        $result = "$result\n$space    $simple";
        $ncoor = $ncoor + 1;
    } while($coor->[0] eq "+" && shift @{$coor} eq "+");
    $result = "$result\n$space  ]";
    $result = "$result\n$space  coef = [";
    my $i;
    foreach $i (0..$#coef) {
        $result = "$result $coef[$i]";
    }
    $result = "$result]";
    $result = "$result\n$space)";
    $result;
}

sub mpqc_coor {
    my $self = shift;
    my $coor = shift;
    my $type = shift @{$coor};
    if ($type eq "TORS") {
        return sprintf ":(atoms = [%d %d %d %d])",
                       shift @{$coor},shift @{$coor},
                       shift @{$coor},shift @{$coor};
    }
    if ($type eq "BEND") {
        return sprintf ":(atoms = [%d %d %d])",
                       shift @{$coor},shift @{$coor},
                       shift @{$coor};
    }
    if ($type eq "STRE") {
        return sprintf ":(atoms = [%d %d])",
                        shift @{$coor},shift @{$coor};
    }
}

sub bool_to_yesno {
    if (shift) { return "yes"; }
    else { return "no"; }
}

sub append_reference {
    my $mole = shift;
    my $refmethod = shift;
    my $charge = shift;
    my $mult = shift;
    my $memory = shift;
    my $orthog_method = shift;
    my $lindep_tol = shift;
    my $docc = shift;
    my $socc = shift;
    my $guessbasis = shift;
    $mole = "$mole\n    reference<$refmethod>: (";
    $mole = "$mole\n      molecule = \$:molecule";
    $mole = "$mole\n      basis = \$:basis";
    $mole = "$mole\n      total_charge = $charge";
    $mole = "$mole\n      multiplicity = $mult";
    $mole = "$mole\n      memory = $memory";
    if ($orthog_method ne "" ) {
        $mole = "$mole\n      orthog_method = $orthog_method";
    }
    if ($lindep_tol ne "" ) {
        $mole = "$mole\n      lindep_tol = $lindep_tol";
    }
    if ($docc ne "") {$mole = "$mole\n      $docc";}
    if ($socc ne "") {$mole = "$mole\n      $socc";}
    if (! ($basis =~ /^STO/
           || $basis =~ /^MI/
           || $basis =~ /^\d-\d1G$/)) {
        $mole = "$mole\n      guess_wavefunction<$refmethod>: (";
        $mole = "$mole\n        molecule = \$:molecule";
        $mole = "$mole\n        total_charge = $charge";
        $mole = "$mole\n        multiplicity = $mult";
        if ($docc ne "") {$mole = "$mole\n        $docc";}
        if ($socc ne "") {$mole = "$mole\n        $socc";}
        $mole = "$mole\n        basis: (";
        $mole = "$mole\n          molecule = \$:molecule";
        $mole = "$mole\n          name = \"$guessbasis\"";
        $mole = "$mole\n        )";
        $mole = "$mole\n        memory = $memory";
        $mole = "$mole\n      )";
    }
    $mole = "$mole\n    )";
    return $mole;
}

1;

mpqc-2.3.1/lib/perl/QCResult.pm0000644001335200001440000004611607333615131015614 0ustar  cljanssusers#
eval 'exec perl $0 $*'
    if 0;

require QCParse;
require Molecule;

##########################################################################

package QCResult;

# this seems to not work as expected
$fltrx = "([-+]?(?:\\d+\\.\\d*|\\d+|\\.\\d+)(?:[eEdD][+-]?\\d+)?)";

$have_nodenum = 0;

sub test {
    my $i;
    @nums = ("-1.0", "-1", "-.1", "-1.",
             "-1.0E-04", "-1E-04", "-.1E-04", "-1.E-04");
    foreach $i ( @nums ) {
        $i =~ /$fltrx/;
        my $flt = $1;
        printf "%10s %10s %12.8f\n", $i, $flt, $flt;
    }
}

sub new {
    my $this = shift;
    my $class = ref($this) || $this;
    my $self = {};
    bless $self, $class;
    $self->initialize(@_);
    return $self;
}

sub initialize {
    my $self = shift;
    my $infile = shift;
    my $outfile = shift;
    my $parse = new QCParse();
    $parse->parse_file($infile);
    $self->{"qcinput"} = QCInput::new QCInput($parse);

    $self->{"exists"} = 0;
    $self->{"ok"} = 0;
    if (-e $outfile) {
        $self->{"exists"} = 1;
        open(OUTFILE,"<$outfile");
        my $first = 1;
        while () {
            if ($first && /^ *[0-9]+:/) {
                $have_nodenum = 1;
                $first = 0;
            }
            s/^ *[0-9]+:// if ($have_nodenum);
            if (/^\s*MPQC:/) {
                $self->parse_mpqc(\*OUTFILE);
                last;
            }
            elsif (/^\s*Entering Gaussian System/) {
                $self->parse_g94(\*OUTFILE);
                last;
            }
        }
        close(OUTFILE);
    }
}

sub parse_g94 {
    my $self = shift;
    my $out = shift;
    my $scfenergy = "";
    my $mp2energy = "";
    my $ccsd_tenergy = "";
    my $t1norm = "";
    my $optconverged = 0;
    my $molecule;
    my $havefreq = 0;
    my $freq = [];
    my $ifreq = 0;
    my $b3pw91energy = "";
    while (<$out>) {
        s/^ *[0-9]+:// if ($have_nodenum);
        if (/^\s*SCF Done:  E\(RHF\) =\s*$fltrx\s/) {
            $scfenergy = $1;
        }
        elsif (/^\s*E2\s*=\s*$fltrx\s*EUMP2\s*=\s*$fltrx/) {
            $mp2energy = $2;
        }
        elsif (/^\s*CCSD\(T\)\s*=\s*$fltrx/) {
            $ccsd_tenergy = $1;
            $ccsd_tenergy =~ s/[DdE]/e/;
        }
        elsif (/E\(RB\+HF-PW91\)\s*=\s*$fltrx/) {
            $b3pw91energy = $1;
            $b3pw91energy =~ s/[DdE]/e/;
        }
        elsif (/^\s*T1 Diagnostic\s*=\s*$fltrx/) {
            $t1norm = $1;
        }
        elsif (/^\s*-- Stationary point found./
               || /CONVERGENCE CRITERIA APPARENTLY SATISFIED/) {
            $optconverged = 1;
        }
        elsif ($optconverged
               && (/^\s*Input orientation:/ || /^\s*Standard orientation:/)) {
            <$out>; <$out>; <$out>; <$out>;
            my $molstr = "";
            while (<$out>) {
                if (! /^\s+\d+\s+(\d+)\s+$fltrx\s+$fltrx\s+$fltrx\s+/) {
                    last;
                }
                $molstr = "${molstr} $1 $2 $3 $4\n";
            }
            $molecule = new Molecule($molstr);
        }
        elsif (/^\s*Frequencies --\s+$fltrx\s+$fltrx\s+$fltrx/) {
            $freq->[$ifreq] = $1; $ifreq++;
            $freq->[$ifreq] = $2; $ifreq++;
            $freq->[$ifreq] = $3; $ifreq++;
            $havefreq = 1;
        }
        elsif (/^\s*Frequencies --\s+$fltrx\s+$fltrx/) {
            $freq->[$ifreq] = $1; $ifreq++;
            $freq->[$ifreq] = $2; $ifreq++;
            $havefreq = 1;
        }
        elsif (/^\s*Frequencies --\s+$fltrx\s/) {
            $freq->[$ifreq] = $1; $ifreq++;
            $havefreq = 1;
        }
    }
    $self->{"scfenergy"} = $scfenergy;
    $self->{"mp2energy"} = $mp2energy;
    $self->{"b3pw91energy"} = $b3pw91energy;
    $self->{"optconverged"} = $optconverged;
    if ($optconverged) {
        $self->{"optmolecule"} = $molecule;
    }
    $self->{"have_frequencies"} = $havefreq;
    if ($havefreq) {
        my @tmp = sort(@$freq);
        $freq = \@tmp;
        $self->{"freq"} = $freq;
    }
    my $qcinput = $self->{"qcinput"};
    my $method = $qcinput->method();
    if ($method eq "MP2") {
        $self->{"energy"} = $mp2energy;
    }
    elsif ($method eq "CCSD(T)") {
        $self->{"energy"} = $ccsd_tenergy;
    }
    elsif ($method eq "B3-PW91") {
        $self->{"energy"} = $b3pw91energy;
    }
    elsif ($method eq "SCF"
           || $method eq "ROSCF") {
        $self->{"energy"} = $scfenergy;
    }

    $self->{"t1norm"} = $t1norm;

    $self->{"ok"} = 0;
    if ($self->{"energy"} ne "") {
        if ($qcinput->optimize()) {
            if ($self->{"optconverged"}) {
                $self->{"ok"} = 1
                }
            else {
                #printf "not ok because not converged\n";
            }
        }
        else {
            $self->{"ok"} = 1;
        }
        if ($qcinput->frequencies() && ! $havefreq) {
            $self->{"ok"} = 0;
            #printf "not ok because no freq\n";
        }
    }
    else {
        #printf "not ok because no energy\n";
    }
}

sub parse_mpqc {
    my $self = shift;
    my $out = shift;
    my $scfenergy = "";
    my $opt1energy = "";
    my $opt2energy = "";
    my $zapt2energy = "";
    my $mp2energy = "";
    my $optconverged = 0;
    my $molecule;
    my $havefreq = 0;
    my $freq;
    my $wante = 1;
    my $ifreq = 0;
    my $grad;
    my $ngrad;
    my $state = "none";
    my $molecularenergy = "";
    my $s2norm = "";
    my $to_angstrom = 0.52917706;
    my $geometry_conversion = $to_angstrom;
    my $error = "";
    my $ccsd_energy = "";
    my $ccsd_t_energy = "";
    my $t1norm = "";
    my $t12norm = "";
    my $psioutput = "";
    while (<$out>) {
        s/^ *[0-9]+:// if ($have_nodenum);
        if ($state eq "read grad" && $wante) {
            if (/^\s*([0-9]+\s+[A-Za-z]+\s+)?([\-\.0-9]+)\s+([\-\.0-9]+)\s+([\-\.0-9]+)/) {
                $grad->[$ngrad + 0] = $2;
                $grad->[$ngrad + 1] = $3;
                $grad->[$ngrad + 2] = $4;
                $ngrad = $ngrad + 3;
            }
            elsif (/^\s*([0-9]+\s+)?([\-\.0-9]+)/) {
                $grad->[$ngrad] = $2;
                $ngrad = $ngrad + 1;
            }
            else {
                $self->{"grad"} = $grad;
                $state = "none";
            }
        }

        if ($wante && /total scf energy =\s+$fltrx/) {
            $scfenergy = $1;
        }
        elsif ($wante && /OPT1 energy .*:\s+$fltrx/) {
            $opt1energy = $1;
        }
        elsif ($wante && /OPT2 energy .*:\s+$fltrx/) {
            $opt2energy = $1;
        }
        elsif ($wante && /ZAPT2 energy .*:\s+$fltrx/) {
            $zapt2energy = $1;
        }
        elsif ($wante && /MP2 energy .*:\s+$fltrx/) {
            $mp2energy = $1;
        }
        elsif (/CSCF: An SCF program written in C/) {
            $psioutput = 1;
        }
        elsif ($psioutput && $wante
               && /total energy       =\s*$fltrx/) {
            $scfenergy = $1;
        }
        elsif ($psioutput && $wante
               && /\s*ITER\s+CORRELATION ENERGY\s+T1 2-NORM\s+T1 DIAG/) {
            # this is a PSI CC output embedded in an MPQC output
            # grab iteration 0
            my $ecorr;
            <$out>;
            while (<$out>) {
                if (/^\s*\d+\s+$fltrx\s+$fltrx\s+$fltrx/) {
                    $ecorr = $1;
                    $t12norm = $2;
                    $t1norm = $3;
                }
                else {
                    last;
                }
            }
            $ccsd_energy = $ecorr + $scfenergy;
        }
# IMBN: Added the following elsif to handle new cc output 
        elsif ($psioutput && $wante
               && /\s*ITER\s+CORRELATION ENERGY\s+T1 DIAG\s+D1\(CCSD\)/) {
            # this is a PSI CC output embedded in an MPQC output
            # grab iteration 0
            my $ecorr;
            <$out>;
            while (<$out>) {
                if (/^\s*\d+\s+$fltrx\s+$fltrx\s+$fltrx/) {
                    $ecorr = $1;
                    $t1norm = $2;
                    $t12norm = $3;
                }
                else {
                    last;
                }
            }
            $ccsd_energy = $ecorr + $scfenergy;
        }
        elsif ($wante && /Value of the MolecularEnergy:\s+$fltrx/) {
            $molecularenergy = $1;
        }
        elsif ($wante && /S2\(ov\) matrix 1-norm\s*=\s*$fltrx/) {
            $self->{"s2matrix1norm"} = $1;
        }
        elsif ($wante && /There are degenerate orbitals within an irrep/) {
            $self->{"degenerate"} = 1;
        }
        elsif ($wante && /D1\(MP2\)\s*=\s*$fltrx/) {
            $self->{"d1mp2"} = $1;
        }
        elsif ($wante && /D2\(MP1\)\s*=\s*$fltrx/) {
            $self->{"d2mp1"} = $1;
        }
        elsif ($wante && /S2\(ov\) matrix inf-norm\s*=\s*$fltrx/) {
            $self->{"s2matrixinfnorm"} = $1;
        }
        elsif ($wante && /S2 norm\s*=\s*$fltrx/) {
            $s2norm = $1;
        }
        elsif ($wante && /Largest S2 values.*:/) {
            my $s2large_coef = [];
            my $s2large_i = [];
            my $s2large_a = [];
            my $is2 = 0;
            while (<$out>) {
                if (/^\s*([0-9]+)\s+$fltrx\s+([0-9]+)\s+([A-Za-z0-9\'\"]+)\s+->\s+([0-9]+)\s+([A-Za-z0-9\'\"]+)\s*$/) {
                    $s2large_coef->[$is2] = $2;
                    $s2large_i->[$is2] = "$3$4";
                    $s2large_a->[$is2] = "$5$6";
                    $is2 = $is2 + 1;
                }
                else {
                    last;
                }
            }
            $self->{"s2large_coef"} = $s2large_coef;
            $self->{"s2large_i"} = $s2large_i;
            $self->{"s2large_a"} = $s2large_a;
        }
        elsif ($wante && /Largest first order coefficients.*:/) {
            my $d1large_coef = [];
            my $d1large_i = [];
            my $d1large_j = [];
            my $d1large_a = [];
            my $d1large_b = [];
            my $d1large_spin = [];
            my $id1 = 0;
            while (<$out>) {
                if (/^\s*([0-9]+)\s+$fltrx\s+([0-9]+)\s+([A-Za-z0-9\'\"]+)\s+([0-9]+)\s+([A-Za-z0-9\'\"]+)\s+->\s+([0-9]+)\s+([A-Za-z0-9\'\"]+)\s+([0-9]+)\s+([A-Za-z0-9\'\"]+)\s+\((....)\)\s*$/) {
                    $d1large_coef->[$id1] = $2;
                    $d1large_i->[$id1] = "$3$4";
                    $d1large_j->[$id1] = "$5$6";
                    $d1large_a->[$id1] = "$7$8";
                    $d1large_b->[$id1] = "$9$10";
                    $d1large_spin->[$id1] = $11;
                    $id1 = $id1 + 1;
                }
                else {
                    last;
                }
            }
            $self->{"d1large_coef"} = $d1large_coef;
            $self->{"d1large_i"} = $d1large_i;
            $self->{"d1large_j"} = $d1large_j;
            $self->{"d1large_a"} = $d1large_a;
            $self->{"d1large_b"} = $d1large_b;
            $self->{"d1large_spin"} = $d1large_spin;
        }
        elsif ($wante && /^\s*Natural\s+Population\s+Analysis:\s*$/) {
            my $npacharge = [];
            my $npashellpop = [];
            <$out>;
            my $iatom = 0;
            while (<$out>) {
                if (/^\s*\d+\s+[A-Za-z]+\s+$fltrx\s+$fltrx\s*$/) {
                    $npacharge->[$iatom] = $1;
                    $npashellpop->[$iatom] = [ $2 ];
                }
                elsif (/^\s*\d+\s+[A-Za-z]+\s+$fltrx\s+$fltrx\s+$fltrx\s*$/) {
                    $npacharge->[$iatom] = $1;
                    $npashellpop->[$iatom] = [ $2, $3 ];
                }
                elsif (/^\s*\d+\s+[A-Za-z]+\s+$fltrx\s+$fltrx\s+$fltrx\s+$fltrx\s*$/) {
                    $npacharge->[$iatom] = $1;
                    $npashellpop->[$iatom] = [ $2, $3, $4 ];
                }
                elsif (/^\s*\d+\s+[A-Za-z]+\s+$fltrx\s+$fltrx\s+$fltrx\s+$fltrx\s+$fltrx\s*$/) {
                    $npacharge->[$iatom] = $1;
                    $npashellpop->[$iatom] = [ $2, $3, $4, $5 ];
                }
                elsif (/^\s*\d+\s+[A-Za-z]+\s+$fltrx\s+$fltrx\s+$fltrx\s+$fltrx\s+$fltrx\s+$fltrx\s*$/) {
                    $npacharge->[$iatom] = $1;
                    $npashellpop->[$iatom] = [ $2, $3, $4, $5, $6 ];
                }
                elsif (/^\s*\d+\s+[A-Za-z]+\s+$fltrx\s+$fltrx\s+$fltrx\s+$fltrx\s+$fltrx\s+$fltrx\s+$fltrx\s*$/) {
                    $npacharge->[$iatom] = $1;
                    $npashellpop->[$iatom] = [ $2, $3, $4, $5, $6, $7 ];
                }
                elsif (/^\s*$/) {
                    last;
                }
                else {
                    die "AM too high to read NPA shell populations (line=$_)";
                }
                $iatom = $iatom + 1;
            }
            $self->{"npacharge"} = $npacharge;
            $self->{"npashellpop"} = $npashellpop;
        }
        elsif (/The optimization has converged/) {
            $optconverged = 1;
        }
        elsif (/^\s*Beginning displacement/) {
            # don't grab energies for displaced geometries
            $wante = 0;
        }
        elsif ($optconverged
               && /^\s+n\s+atom\s+label\s+x\s+y\s+z\s+mass\s*$/) {
            # old style geometry
            my $molstr = "";
            while (<$out>) {
                s/^ *[0-9]+:// if ($have_nodenum);
                if (! /^\s+\d+\s+(\w+)\s+$fltrx\s+$fltrx\s+$fltrx\s+/
                 && ! /^\s+\d+\s+(\w+)\s+\S+\s+$fltrx\s+$fltrx\s+$fltrx\s+/) {
                    last;
                }
                $molstr = sprintf "%s %s %16.14f %16.14f %16.14f\n",
                    ${molstr}, $1, $2 * $to_angstrom,
                    $3 * $to_angstrom, $4 * $to_angstrom;
            }
            $molecule = new Molecule($molstr);
        }
        elsif (/^\s*molecule:/) {
            $geometry_conversion = $to_angstrom;
        }
        elsif (/^\s*unit = \"angstrom\"\s*/) { # "
            $geometry_conversion = 1.0;
        }
        elsif ($optconverged
               && /n\s+atoms\s+(atom_labels\s+)?geometry/) {
            # new style geometry
            my $molstr = "";
            while (<$out>) {
                s/^ *[0-9]+:// if ($have_nodenum);
                if (! /^\s+\d+\s+(\w+)\s+\[\s*$fltrx\s+$fltrx\s+$fltrx\s*\]/
                 && ! /^\s+\d+\s+(\w+)\s+\"[^\"]*\"+\s+\[\s*$fltrx\s+$fltrx\s+$fltrx\s*\]/) { # " (unconfuse emacs)
                    last;
                }
                $molstr = sprintf "%s %s %16.14f %16.14f %16.14f\n",
                    ${molstr}, $1, $2 * $geometry_conversion,
                    $3 * $geometry_conversion, $4 * $geometry_conversion;
            }
            $molecule = new Molecule($molstr);
        }
        elsif (/^\s+Total (MP2 )?[Gg]radient/) {
            $state = "read grad";
            $grad = [];
            $ngrad = 0;
        }
        elsif (/^\s+Frequencies .*:\s*$/) {
            # read the frequencies
            while (<$out>) {
                s/^ *[0-9]+:// if ($have_nodenum);
                if (/^\s+\d+\s+$fltrx\s*$/) {
                    $freq->[$ifreq] = $1;
                    $ifreq++;
                }
                elsif (/THERMODYNAMIC ANALYSIS/) {
                    last;
                }
            }
            $havefreq = 1;
        }
    }
    $self->{"t1norm"} = $t1norm;
    $self->{"t1matrix2norm"} = $t12norm;
    $self->{"s2norm"} = $s2norm;
    $self->{"ccsdenergy"} = $ccsd_energy;
    $self->{"ccsd_tenergy"} = $ccsd_t_energy;
    $self->{"scfenergy"} = $scfenergy;
    $self->{"opt1energy"} = $opt1energy;
    $self->{"opt2energy"} = $opt2energy;
    $self->{"zapt2energy"} = $zapt2energy;
    $self->{"mp2energy"} = $mp2energy;
    $self->{"optconverged"} = $optconverged;
    $self->{"molecularenergy"} = $molecularenergy;
    if ($optconverged) {
        $self->{"optmolecule"} = $molecule;
    }
    $self->{"have_frequencies"} = $havefreq;
    if ($havefreq) {
        my @tmp = sort(@$freq);
        $freq = \@tmp;
        $self->{"freq"} = $freq;
    }
    my $qcinput = $self->{"qcinput"};
    my $method = $qcinput->method();
    #printf "qcinput ok = %d\n", $qcinput->ok();
    if ($method eq "MP2") {
        if ($mp2energy ne "") {
            $self->{"energy"} = $mp2energy;
        }
        elsif ($qcinput->mult() == 1) {
            $self->{"energy"} = $zapt2energy;
        }
    }
    elsif ($method eq "OPT1[2]") {
        $self->{"energy"} = $opt1energy;
    }
    elsif ($method eq "OPT2[2]") {
        $self->{"energy"} = $opt2energy;
    }
    elsif ($method eq "CCSD") {
        $self->{"energy"} = $ccsd_energy;
    }
    elsif ($method eq "CCSD(T)") {
        $self->{"energy"} = $ccsd_t_energy;
    }
    elsif ($qcinput->ok()
           && ($method eq "SCF" || $method eq "ROSCF")) {
        $self->{"energy"} = $scfenergy;
    }

    if ($self->{"energy"} eq "") {
        $self->{"energy"} = $self->{"molecularenergy"};
    }

    $self->{"ok"} = 0;
    if ($self->{"energy"} ne "") {
        if ($qcinput->optimize()) {
            if ($self->{"optconverged"}) {
                $self->{"ok"} = 1;
            }
            else {
                $error = "$error geom not converged\n";
            }
        }
        else {
            $self->{"ok"} = 1;
        }
        if ($qcinput->frequencies() && ! $havefreq) {
            $self->{"ok"} = 0;
            $error = "$error no freq\n";
        }
    }
    else {
        $error = "$error no energy\n";
    }

    if (! $qcinput->ok()) {
        $self->{"ok"} = 0;
        $error = "$error qcinput error: $qcinput->{'error'}";
    }

    $self->{"error"} = $error;
}

sub ok {
    my $self = shift;
    $self->{"ok"}
}

sub error {
    my $self = shift;
    $self->{"error"};
}

sub exists {
    my $self = shift;
    $self->{"exists"}
}

sub input {
    my $self = shift;
    $self->{"qcinput"}
}

sub inputok {
    my $self = shift;
    $self->{"qcinput"}->ok();
}

sub energy {
    my $self = shift;
    $self->{"energy"}
}

sub s2norm {
    my $self = shift;
    $self->{"s2norm"}
}

sub s2matrix1norm {
    my $self = shift;
    $self->{"s2matrix1norm"}
}

sub degenerate {
    my $self = shift;
    $self->{"degenerate"}
}

sub d1mp2 {
    my $self = shift;
    $self->{"d1mp2"}
}

sub d2mp1 {
    my $self = shift;
    $self->{"d2mp1"}
}

sub s2matrixinfnorm {
    my $self = shift;
    $self->{"s2matrixinfnorm"}
}

sub t1norm {
    my $self = shift;
    $self->{"t1norm"}
}

sub t1matrix2norm {
    my $self = shift;
    $self->{"t1matrix2norm"}
}

sub optmolecule {
    my $self = shift;
    $self->{"optmolecule"};
}

sub gradient {
    my $self = shift;
    $self->{"grad"};
}

sub frequencies {
    my $self = shift;
    $self->{"freq"}
}

sub d1large_coef {
    my $self = shift;
    $self->{"d1large_coef"}
}

sub d1large_i {
    my $self = shift;
    $self->{"d1large_i"}
}

sub d1large_j {
    my $self = shift;
    $self->{"d1large_j"}
}

sub d1large_a {
    my $self = shift;
    $self->{"d1large_a"}
}

sub d1large_b {
    my $self = shift;
    $self->{"d1large_b"}
}

sub d1large_spin {
    my $self = shift;
    $self->{"d1large_spin"}
}

sub s2large_coef {
    my $self = shift;
    $self->{"s2large_coef"}
}

sub s2large_i {
    my $self = shift;
    $self->{"s2large_i"}
}

sub s2large_a {
    my $self = shift;
    $self->{"s2large_a"}
}

sub npacharge {
    my $self = shift;
    $self->{"npacharge"}
}

sub npashellpop {
    my $self = shift;
    $self->{"npashellpop"}
}

1;
mpqc-2.3.1/src/0000755001335200001440000000000010410320737012616 5ustar  cljanssusersmpqc-2.3.1/src/bin/0000755001335200001440000000000010410320737013366 5ustar  cljanssusersmpqc-2.3.1/src/bin/molrender/0000755001335200001440000000000010410320727015354 5ustar  cljanssusersmpqc-2.3.1/src/bin/molrender/Makefile0000644001335200001440000000223510224550332017016 0ustar  cljanssusersTOPDIR=../../..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif

include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile
include $(TOPDIR)/lib/Makedirlist
INCLUDE += -I. -I$(SRCDIR)
CXXINCLUDE += -I. -I$(SRCDIR)

TARGET_TO_MAKE = molrender

CXXSRC = main.cc
CSRC =
INC =

DEPENDINCLUDE = $(INC)

BINOBJ = $(CXXSRC:%.cc=%.o) $(CSRC:%.c=%.o)

DISTFILES = $(CXXSRC) $(CSRC) $(INC) Makefile LIBS.h molrender.in

default:: molrender

ifeq ($(HAVE_SC_SRC_LIB_CHEMISTRY_CCA),yes)
  DEFINES += -DHAVE_CHEMISTRY_CCA
endif

LIBS := $(shell $(LISTLIBS) $(INCLUDE) $(DEFINES) $(SRCDIR)/LIBS.h)

include $(SRCDIR)/$(TOPDIR)/lib/GlobalRules

molrender: $(BINOBJ) $(LIBS)
	$(LTLINK) $(LD) $(LDFLAGS) -o $@ $^ $(SYSLIBS) $(LTLINKBINOPTS)

install:: molrender
	$(INSTALL) $(INSTALLDIROPT) $(installroot)$(bindir)
	$(LTINST) $(INSTALL) $(INSTALLBINOPT) $< $(installroot)$(bindir)
	cd $(TOPDIR); CONFIG_FILES=src/bin/molrender/tkmolrender CONFIG_HEADERS= ./config.status
	$(INSTALL) $(INSTALLBINOPT) tkmolrender $(installroot)$(bindir)
	/bin/rm -f tkmolrender

clean::
	/bin/rm -f molrender

distclean::
	/bin/rm -f molrender

$(BINOBJ:.o=.d): $(DEPENDINCLUDE)
ifneq ($(DODEPEND),no)
include $(BINOBJ:.o=.d)
endif

mpqc-2.3.1/src/bin/molrender/LIBS.h0000644001335200001440000000033410224550323016256 0ustar  cljanssusers#include 
#include 
#include 
#include 
#include 
#ifdef HAVE_CHEMISTRY_CCA
  #include 
#endif
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/bin/molrender/molrender.in�����������������������������������������������������������0000644�0013352�0000144�00000000714�07333615132�017704� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������% Emacs should use -*- keyval -*- mode.

molecule: (
    symmetry=c2v
    {atoms geometry} = {
      H  [   1.5  0.0  -0.3 ]
      O  [   0.0  0.0   1.0 ]
     }
  )

xmolecule: (
    {atoms geometry} = {
      H  [   0.0  0.0   1.0 ]
      H  [   0.0  0.0  -1.0 ]
     }
  )

ymolecule: (
    {atoms geometry} = {
      H  [   0.0  1.0   0.0 ]
      H  [   0.866025403  -0.5 0.0 ]
      H  [  -0.866025403  -0.5 0.0 ]
     }
  )
����������������������������������������������������mpqc-2.3.1/src/bin/molrender/main.cc����������������������������������������������������������������0000644�0013352�0000144�00000010146�10245262773�016625� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

#include 

using namespace sc;

int
main(int argc, char** argv)
{
  int i;
  const char* model = "stick";
  const char* keyword = "molecule";
  const char* inputfile = "molrender.in";
  int level = 3;
  enum InputType { PDB, KEYVAL } input = KEYVAL;
  const char* render = 0;
  int quiet = 0;

  for (i=1; i mol;
  if (input == PDB) {
      Ref keyval = new AssignedKeyVal();
      keyval->assign("pdb_file", inputfile);
      mol = new Molecule(keyval.pointer());
    }
  else {
      Ref keyval = new ParsedKeyVal(inputfile);
      mol = new Molecule(new PrefixKeyVal(keyval, keyword));
    }

  // Set up the rendered molecule object.
  Ref tmpkv = new AssignedKeyVal();
  Ref keyval = new AssignedKeyVal();

  keyval->assign("molecule", mol.pointer());
  keyval->assign("model", model);

  Ref atominfo = new AtomInfo(tmpkv.pointer());
  keyval->assign("atominfo", atominfo);
  tmpkv->clear();

  Ref molobject;
  if (!strcmp(model,"stick")) {
      molobject = new RenderedStickMolecule(keyval.pointer());
    }
  else if (!strcmp(model,"ball")) {
      molobject = new RenderedBallMolecule(keyval.pointer());
    }
  else if (!strcmp(model,"connolly")) {
      tmpkv->assign("molecule", mol.pointer());
      tmpkv->assign("atominfo", atominfo);
      Ref volume = new ConnollyShape(tmpkv.pointer());
      tmpkv->clear();
      tmpkv->assignboolean("verbose", !quiet);
      Ref trisurf = new TriangulatedSurface(tmpkv.pointer());
      tmpkv->clear();
      tmpkv->assign("surface", trisurf);
      tmpkv->assign("volume", volume);
      tmpkv->assign("resolution", 1.0);
      tmpkv->assignboolean("remove_short_edges", 0);
      tmpkv->assignboolean("remove_slender_edges", 0);
      Ref surface
          = new TriangulatedImplicitSurface(tmpkv.pointer());
      tmpkv->clear();
      keyval->assign("surface", surface);
      molobject = new RenderedMolecularSurface(keyval.pointer());
    }
  else {
      fprintf(stderr,"%s: unknown model \"%s\"\n", argv[0], model);
      abort();
    }

  Ref object;

  if (render) {
      object = new RenderedObjectSet;
      object->add(molobject);
      Ref appearance = new Appearance;
      appearance->level().set(level);
      object->appearance(appearance);
      if (object.null()) {
          fprintf(stderr,"%s: got a null object to render\n",argv[0]);
          abort();
        }

      // Set up the renderer.
      Ref renderer;
      if (!strcmp("oogl", render)) {
          renderer = new OOGLRender;
        }
      else {
          fprintf(stderr,"%s: unknown renderer: \"%s\"\n", argv[0], render);
        }

      // Render the object.
      renderer->render(object.pointer());
    }

  if (!quiet) {
      ConnollyShape::print_counts();
      CS2Sphere::print_counts();
    }

  fflush(stdout);
  fflush(stderr);
  return 0;
}
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/bin/molrender/molrender.dox����������������������������������������������������������0000644�0013352�0000144�00000003216�10161342717�020067� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������
/** \page molrender

The molrender program reads a molecule from an input file and can render it
in a variety of ways.  The output is an OOGL file that the Geomview
program can read and display.

\if html

Compiling molrender


 molrender is distributed with the SC Toolkit.  molrender will automatically
be compiled when SC is compiled.  See \ref compile
for more information.
\endif


Running molrender


If you have wish installed, tkmolrender script can be run to bring up a
simple GUI to let you set up the molrender options.  Otherwise, molrender
can be run directly and takes the following command line options:



 
-model
Must be followed by one of ball, stick, or connolly
 
-render
Must be followed by the argument oogl
 
-pdb
Indicates that the input is a PDB file
 
-keyval
Indicates that the input is a KeyVal input
 
-keyword
Must be followed by keyword to read in a KeyVal input
 
-level
Must be Followed by an integer which is the sphere
   subdivision level




License


molrender is open-source software; you can redistribute it and/or modify it
under the terms of the GNU General Public License as published by the Free
Software Foundation; either version 2 of the License, or (at your option)
any later version.


Warranty


molrender is distributed in the hope that it will be useful, but WITHOUT ANY
WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
FOR A PARTICULAR PURPOSE.  See the GNU General Public License for more
details.

*/
mpqc-2.3.1/src/bin/molrender/tkmolrender.in0000644001335200001440000000625707333615132020253 0ustar  cljanssusers#!@WISH@

wm title . "MolRender"

set level 3
set model "ball"
set inputoption "-keyval"
set inputfile "molrender.in"
set keyvalkey "molecule"

proc make_inputoption { w } {
  frame $w.frame -borderwidth 10
  label $w.label -text "Input File Type"
  pack $w.label $w.frame -side top -pady 2
  radiobutton $w.frame.pdb -text "PDB File" -variable inputoption -value "-pdb" -relief flat
  radiobutton $w.frame.keyval -text "KeyVal File" -variable inputoption -value "-keyval" -relief flat
  pack $w.frame.pdb $w.frame.keyval -side top -pady 2 -expand yes -fill both
}

proc make_model { w } {
  frame $w.frame -borderwidth 10
  label $w.label -text "Model"
  pack $w.label $w.frame -side top -pady 2
  radiobutton $w.frame.ball -text "Ball" -variable model -value "ball" -relief flat
  radiobutton $w.frame.stick -text "Stick" -variable model -value "stick" -relief flat
  radiobutton $w.frame.connolly -text "Connolly" -variable model -value "connolly" -relief flat
  pack $w.frame.ball $w.frame.stick $w.frame.connolly -side top -pady 2 -expand yes -fill both
}

proc make_level { w } {
  frame $w.frame -borderwidth 10
  label $w.label -text "Sphere Subdivision Level"
  pack $w.label $w.frame -side top -pady 2
  radiobutton $w.frame.a -text "1" -variable level -value 1 -relief flat
  radiobutton $w.frame.b -text "2" -variable level -value 2 -relief flat
  radiobutton $w.frame.c -text "3" -variable level -value 3 -relief flat
  radiobutton $w.frame.d -text "4" -variable level -value 4 -relief flat
  radiobutton $w.frame.e -text "5" -variable level -value 5 -relief flat
  pack $w.frame.a $w.frame.b $w.frame.c $w.frame.d $w.frame.e -side top -pady 2 -expand yes -fill both
}

proc render {} {
  global model inputoption inputfile level keyvalkey
  #puts stdout "molrender -quiet -model $model -keyword $keyvalkey $inputoption $inputfile -level $level"
  set result [exec @prefix@/bin/molrender -quiet -render oogl -model $model -keyword $keyvalkey $inputoption $inputfile -level $level]
  #puts stdout "(geometry $model $result)"
  flush stdout
}

proc clear {} {
  #puts stdout "(geometry ball {})"
  #puts stdout "(geometry stick {})"
  #puts stdout "(geometry connolly {})"
  #flush stdout
}

proc done {} {
  destroy .
}

frame .inputarea
frame .inputarea.inputoption
frame .inputarea.model
frame .inputarea.level
make_inputoption .inputarea.inputoption
make_model .inputarea.model
make_level .inputarea.level

frame .inputfile
label .inputfile.label -text "Input File:"
entry .inputfile.entry -relief sunken -textvariable inputfile
pack .inputfile.label .inputfile.entry -side left -expand yes -fill both

frame .keyvalkey
label .keyvalkey.label -text "Keyword:"
entry .keyvalkey.entry -relief sunken -textvariable keyvalkey
pack .keyvalkey.label .keyvalkey.entry -side left -expand yes -fill both

frame .buttons
button .buttons.render -text "Render" -command render
button .buttons.clear -text "Clear" -command clear
button .buttons.done -text "Done" -command done
pack .buttons.render .buttons.clear .buttons.done -side left -padx 2 -expand yes -fill both
pack .inputarea.inputoption .inputarea.model .inputarea.level -side left -padx 2 -expand yes -fill both
pack .inputarea .inputfile .keyvalkey .buttons -side top -pady 2

clear
mpqc-2.3.1/src/bin/Makefile0000644001335200001440000000027207333615132015035 0ustar  cljanssusersTOPDIR=../..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif

include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile

SUBDIRS = mpqc scpr scls molrender

include $(SRCDIR)/$(TOPDIR)/lib/GlobalSubDirs
mpqc-2.3.1/src/bin/mpqc/0000755001335200001440000000000010410320727014325 5ustar  cljanssusersmpqc-2.3.1/src/bin/mpqc/Makefile0000644001335200001440000001473010272207213015772 0ustar  cljanssusersTOPDIR=../../..
ifndef SRCDIR
  BUILDING_IN_SRCDIR=yes
  SRCDIR=$(shell pwd)
endif

LOCALMAKEFILE_OPTIONAL = yes
include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile

ifeq ($(LOCALMAKEFILE_FOUND),yes)

include $(TOPDIR)/lib/Makedirlist
INCLUDE += -I. -I$(SRCDIR)
CXXINCLUDE += -I. -I$(SRCDIR)

TARGET_TO_MAKE = mpqc

CXXSRC = mpqc.cc mpqcin.cc
GENCXXSRC = parse.cc scan.cc
CSRC =
INC =
GENINC = parse.h

DEPENDINCLUDE = $(INC)

BINOBJ = $(CXXSRC:%.cc=%.$(OBJSUF)) $(GENCXXSRC:%.cc=%.$(OBJSUF)) $(CSRC:%.c=%.$(OBJSUF))

DISTFILES = $(CXXSRC) $(CSRC) $(INC) Makefile LIBS.h

default:: mpqc

XDEF =
XLIBS =
ifeq ($(HAVE_SC_SRC_LIB_CHEMISTRY_QC_PSI),yes)
XDEF += -DHAVE_CHEMISTRY_QC_PSI
endif
ifeq ($(HAVE_SC_SRC_LIB_CHEMISTRY_QC_CC),yes)
XDEF += -DHAVE_CHEMISTRY_QC_CC
endif
ifeq ($(HAVE_SC_SRC_LIB_CHEMISTRY_QC_CINTS),yes)
 ifeq ($(HAVE_SC_SRC_LIB_CHEMISTRY_QC_MBPTR12),yes)
 XDEF += -DHAVE_CHEMISTRY_QC_MBPTR12
 endif
XDEF += -DHAVE_CHEMISTRY_QC_CINTS
endif

ifeq ($(HAVE_LIBINT),yes)
  XLIBS += -lint
endif
ifeq ($(HAVE_LIBR12),yes)
  XLIBS += -lr12
endif
ifeq ($(HAVE_LIBDERIV),yes)
  XLIBS += -lderiv
endif
ifeq ($(HAVE_SC_SRC_LIB_CHEMISTRY_CCA),yes)
  ifeq ($(ENABLESHARED),yes)
    LTLINKBINOPTS += -R$(CCAFE_LIB) -R$(CCA_CHEM_LIB)
  else
    XLIBS += -L$(CCA_CHEM_LIB) -L$(CCAFE_LIB) -L$(CCA_SPEC_BABEL_LIB) -L$(BABEL_LIB) \
             -lccachem_cxx_server -lccachem_cxx_client -lccafeCore -lcca -lsidl -lxml2 -lz
  endif
  DEFINES += -DHAVE_CHEMISTRY_CCA -DCCA_PATH=\"$(libdir)/cca\"
  CPPFLAGS += -I../../lib/chemistry/cca
endif

LIBS := $(shell $(LISTLIBS) $(INCLUDE) $(DEFINES) $(XDEF) $(SRCDIR)/LIBS.h)

#################################################################

default:: $(DEPENDINCLUDE)

include $(SRCDIR)/$(TOPDIR)/lib/GlobalRules

mpqc: $(BINOBJ) $(LIBS)
	echo "$(LISTLIBS) $(INCLUDE) $(DEFINES) $(XDEF) $(SRCDIR)/LIBS.h"
	$(LTLINK) $(LD) $(LDFLAGS) -o $@ $^ $(XLIBS) $(SYSLIBS) $(LTLINKBINOPTS)

$(TOPDIR)/lib/libmpqc.a: $(BINOBJ)
	/bin/rm -f $@
	$(AR) $(ARFLAGS) $@ $^
	$(RANLIB) $@

$(TOPDIR)/lib/libmpqc.la: $(BINOBJ)
	$(LTLINK) $(CXX) -o $@ $^ $(LTLINKLIBOPTS)

install_devel:: $(TOPDIR)/lib/libmpqc.$(LIBSUF)
	$(INSTALL) $(INSTALLDIROPT) $(installroot)$(libdir)
	$(LTINST) $(INSTALL) $(INSTALLLIBOPT) $< $(installroot)$(libdir)

install:: mpqc
	$(INSTALL) $(INSTALLDIROPT) $(installroot)$(bindir)
	$(LTINST) $(INSTALL) $(INSTALLBINOPT) $< $(installroot)$(bindir)
	$(INSTALL) $(INSTALLSCRIPTOPT) mpqcrun $(installroot)$(bindir)/mpqcrun
	$(INSTALL) $(INSTALLSCRIPTOPT) ccarun $(installroot)$(bindir)/ccarun
	$(INSTALL) $(INSTALLDIROPT) $(installroot)$(scdatadir)
	$(INSTALL) $(INSTALLSCRIPTOPT) $(SRCDIR)/mpqcrunproc $(installroot)$(scdatadir)/mpqcrunproc
	$(INSTALL) $(INSTALLSCRIPTOPT) $(SRCDIR)/ccarunproc $(installroot)$(scdatadir)/ccarunproc

install::
	/bin/rm -f $(installroot)$(bindir)/chkmpqcout
	sed "s+exec perl+exec perl -I$(scdatadir)/perl+" \
		< $(SRCDIR)/validate/checkout.pl \
		> $(installroot)$(bindir)/chkmpqcout
	chmod 555 $(installroot)$(bindir)/chkmpqcout

clean::
	/bin/rm -f mpqc
	/bin/rm -f parse.tmp*

distclean::
	/bin/rm -f mpqc
	/bin/rm -f parse.tmp*
	/bin/rm -f $(GENCXXSRC) $(GENINC) parse.output
	/bin/rm -f mpqcrun

ifneq ($(BUILDING_IN_SRCDIR),yes)
ifeq ($(wildcard parse.cc),parse.cc)
$(error "parse.cc exists in an object directory.  This is now longer necessary or allowed.  Delete the file to continue.")
endif
ifeq ($(wildcard scan.cc),scan.cc)
$(error "scan.cc exists in an object directory.  This is now longer necessary or allowed.  Delete the file to continue.")
endif
ifeq ($(wildcard parse.h),parse.h)
$(error "parse.h exists in an object directory.  This is now longer necessary or allowed.  Delete the file to continue.")
endif
endif

$(SRCDIR)/parse.cc: $(SRCDIR)/parse.yy
	@echo WARNING: The file $@ is out of date.
	@echo It can be built by running \"make parser DODEPEND=no\" in the source directory.
	@echo You may also get the message on files checked out of CVS, in which case you can touch $@ to stop getting this message.

$(SRCDIR)/parse.h: $(SRCDIR)/parse.yy
	@echo WARNING: The file $@ is out of date.
	@echo It can be built by running \"make parser DODEPEND=no\" in the source directory.
	@echo You may also get the message on files checked out of CVS, in which case you can touch $@ to stop getting this message.

$(SRCDIR)/scan.cc: $(SRCDIR)/scan.ll
	@echo WARNING: The file $@ is out of date.
	@echo It can be built by running \"make scanner DODEPEND=no\" in the source directory.
	@echo You may also get the message on files checked out of CVS, in which case you can touch $@ to stop getting this message.

#################################################################

$(BINOBJ:.$(OBJSUF)=.d): $(DEPENDINCLUDE)
ifneq ($(DODEPEND),no)
include $(BINOBJ:.$(OBJSUF)=.d)
endif

endif

ifndef FLEX
FLEX=flex
endif

ifndef BISON
BISON=bison
endif

notobjdir_default:
	@echo "Building in an unconfigured source directory."
	@echo "The following make targets are available:"
	@echo "  make FLEX= scanner"
	@echo "  make BISON= parser"
	@echo "Be sure to replace FlexLexer.h in the include"
	@echo "directory with the correct version."

# (only works with bison and flex)
.PHONY: parser
parser:
	$(BISON) -v -d -o parse.tmp.cc parse.yy
	cat parse.tmp.cc \
		| sed "s/^int yyparse.*;$$//" \
		| sed "s/^YYPARSE_RETURN_TYPE yyparse.*;$$//" \
		| sed "s/yylval/MPQCInylval/g" \
		> parse.cc
	if test -f parse.tmp.cc.h; then \
	  echo "Older bison detected."; \
	  cat parse.tmp.cc.h | sed "s/yylval/MPQCInylval/g" > parse.h; \
	  /bin/mv parse.tmp.cc.output parse.output; \
	else \
	  echo "Newer bison detected."; \
	  cat parse.tmp.hh | sed "s/yylval/MPQCInylval/g" > parse.h; \
	  /bin/mv parse.tmp.output parse.output; \
	fi
	#-@rm -f parse.tmp*

.PHONY: scanner
scanner:
	echo "#ifdef HAVE_CONFIG_H"  > scan.cc
	echo "#include " >> scan.cc
	echo "#endif" >> scan.cc
	echo "#include " >> scan.cc
	echo "#ifdef USING_NAMESPACE_STD" >> scan.cc
	echo "using namespace std;" >> scan.cc
	echo "#endif" >> scan.cc
	$(FLEX) -L -t scan.ll | grep -v "extern FILE .yyin" \
	                | grep -v "static int yy_get_next_buffer.*;" \
	                | grep -v "class istream;" \
	                | sed "s/static int yy_get_next_buffer/int yy_get_next_buffer/" \
	                | grep -v "static void yyunput.*;" \
	                | sed "s/static void yyunput/void yyunput/" \
	                | grep -v "static int yyinput.*;" \
	                | grep -v "extern.*isatty" \
	                | sed "s/static int yyinput/int yyinput/" \
			| sed "s/yylval/MPQCInylval/g" \
	                >> scan.cc
mpqc-2.3.1/src/bin/mpqc/LIBS.h0000644001335200001440000000104310224550367015235 0ustar  cljanssusers#ifdef HAVE_CHEMISTRY_QC_CC
#  include 
#endif
#ifdef HAVE_CHEMISTRY_QC_PSI
#  include 
#endif
#ifdef HAVE_CHEMISTRY_QC_CINTS
#  include 
 #ifdef HAVE_CHEMISTRY_QC_MBPTR12
 #    include 
 #endif
#endif
#ifdef HAVE_CHEMISTRY_CCA
#  include 
#  include 
#endif
#include 
#include 
#include 
#include 
mpqc-2.3.1/src/bin/mpqc/sample/0000755001335200001440000000000010410320727015606 5ustar  cljanssusersmpqc-2.3.1/src/bin/mpqc/sample/fixed.in0000644001335200001440000000230410261057007017236 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = CS
  { atoms geometry } = {
    H [  3.04 -0.69 -1.59 ]
    H [  3.04 -0.69  1.59 ]
    N [  2.09 -0.48 -0.00 ]
    C [ -0.58 -0.15  0.00 ]
    H [ -1.17  1.82  0.00 ]
    H [ -1.41 -1.04 -1.64 ]
    H [ -1.41 -1.04  1.64 ]
  }
)
% basis set specification
basis: (
  name = "3-21G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
    have_fixed_values = yes
    fixed: [
      : ( value = -0.1
                       label = "N-inversion"
                       atoms = [4 3 2 1] )
      ]
  )
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 16000000
  )
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/sample/hbondopt.in0000644001335200001440000000224007333615132017760 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C1
  { atoms geometry } = {
      H    [ 0.088    2.006    1.438 ]
      O    [ 0.123    3.193    0.000 ]
      H    [ 0.088    2.006   -1.438 ]
      O    [ 4.502    5.955   -0.000 ]
      H    [ 2.917    4.963   -0.000 ]
      H    [ 3.812    7.691   -0.000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 16000000
  )
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    % give an internal coordinate generator that knows about the
    % hydrogen bond between atoms 2 and 5
    generator: (
      molecule = $:molecule
      extra_bonds = [ 2 5 ]
    )
  )
  % optimizer object for the molecular geometry
  opt: (
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/sample/mancoor.in0000644001335200001440000000534607333615132017613 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C1
  { atoms geometry } = {
      H    [ 0.088    2.006    1.438 ]
      O    [ 0.123    3.193    0.000 ]
      H    [ 0.088    2.006   -1.438 ]
      O    [ 4.502    5.955   -0.000 ]
      H    [ 2.917    4.963   -0.000 ]
      H    [ 3.812    7.691   -0.000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 16000000
  )
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
      extra_bonds = [ 2 5 ]
    )
    % use these instead of generated coordinates
    variable: [
      :( atoms = [ 2 5 ] )
      :( atoms = [ 2 5 4 ] )
      : ( atoms = [ 5 2 1 3 ] )
      : (
        coor: [
          :( atoms = [ 1 2 ] )
          :( atoms = [ 2 3 ] )
          ]
        coef = [ 1.0 1.0 ]
        )
      : (
        coor: [
          :( atoms = [ 4 5 ] )
          :( atoms = [ 4 6 ] )
          ]
        coef = [ 1.0 1.0 ]
        )
      :( atoms = [ 1 2 3 ] )
      :( atoms = [ 5 4 6 ] )
    ]
    % these are fixed by symmetry anyway,
    fixed: [
      : (
        coor: [
          :( atoms = [ 1 2 ] )
          :( atoms = [ 2 3 ] )
          ]
        coef = [ 1.0 -1.0 ]
        )
      : (
        coor: [
          :( atoms = [ 4 5 ] )
          :( atoms = [ 4 6 ] )
          ]
        coef = [ 1.0 -1.0 ]
        )
      :( atoms = [ 2 5 4 6] )
      :( atoms = [ 3 2 6 4 ] )
      :( atoms = [ 1 2 6 4 ] )
    ]
  )
  % optimizer object for the molecular geometry
  opt: (
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
    % give a partial guess hessian in internal coordinates
    % the missing elements will be filled in automatically
    hessian = [
        [  0.0109261670 ]
        [ -0.0004214845    0.0102746106  ]
        [ -0.0008600592    0.0030051330    0.0043149957 ]
        [  0.0             0.0             0.0          ]
        [  0.0             0.0             0.0          ]
        [  0.0             0.0             0.0          ]
        [  0.0             0.0             0.0          ]
     ]
  )
)
mpqc-2.3.1/src/bin/mpqc/sample/mp2.in0000644001335200001440000000134307333615132016644 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.37000000 ]
    H     [     0.78000000     0.00000000    -0.18000000 ]
    H     [    -0.78000000     0.00000000    -0.18000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    % reference wavefunction
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/sample/mp2r12.in0000644001335200001440000000172607716035756017213 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.37000000 ]
    H     [     0.78000000     0.00000000    -0.18000000 ]
    H     [    -0.78000000     0.00000000    -0.18000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
% auxiliary basis set specification
abasis: (
  name = "aug-cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    aux_basis = $:abasis
    stdapprox = "A'"
    nfzc = 1
    memory = 16000000
    integrals:()
    % reference wavefunction
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
      integrals:()
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/sample/mp2r12ckpt.in0000644001335200001440000000177507717022216020065 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.37000000 ]
    H     [     0.78000000     0.00000000    -0.18000000 ]
    H     [    -0.78000000     0.00000000    -0.18000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
% auxiliary basis set specification
abasis: (
  name = "aug-cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = yes
  filename = "h2o-mp2r12ap-vdz-avdz"
  savestate = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    aux_basis = $:abasis
    stdapprox = "A'"
    nfzc = 1
    memory = 16000000
    integrals:()
    % reference wavefunction
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
      integrals:()
    )
  )
)

mpqc-2.3.1/src/bin/mpqc/sample/newton.in0000644001335200001440000000264507333615132017466 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = c2v
  unit = angstrom
  { atoms geometry } = {
     O     [     0.00000000     0.00000000     0.36937294 ]
     H     [     0.78397590     0.00000000    -0.18468647 ]
     H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = no
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    coor = $..:coor
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 16000000
    )
    hessian: (
      only_totally_symmetric = yes
      eliminate_cubic_terms = no
      checkpoint = no
    )
  )
  optimize = yes
  % optimizer object for the molecular geometry
  opt: (
    print_hessian = yes
    max_iterations = 20
    function = $..:mole
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/sample/savestate_0_scf.in0000644001335200001440000000117507717204001021215 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.37000000 ]
    H     [     0.78000000     0.00000000    -0.18000000 ]
    H     [    -0.78000000     0.00000000    -0.18000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = yes
  filename = "h2o-rhf-sto3g"
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
  )
)

mpqc-2.3.1/src/bin/mpqc/sample/savestate_1_mp2.in0000644001335200001440000000146507717204001021143 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.37000000 ]
    H     [     0.78000000     0.00000000    -0.18000000 ]
    H     [    -0.78000000     0.00000000    -0.18000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
% wave function file object specification
wfnfile:file = "h2o-rhf-sto3g.wfn"
mpqc: (
  checkpoint = no
  savestate = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    % reference wavefunction
    reference: (
      statein = $:wfnfile
      object = "CLHF"
    )
  )
)

mpqc-2.3.1/src/bin/mpqc/sample/savestate_1_scf.in0000644001335200001440000000023607717204001021213 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
mpqc: (
  checkpoint = no
  savestate = no
  restart = yes
  restart_file = "h2o-rhf-sto3g.wfn"
  do_gradient = yes
)

mpqc-2.3.1/src/bin/mpqc/sample/scf.in0000644001335200001440000000113607333615132016721 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.37000000 ]
    H     [     0.78000000     0.00000000    -0.18000000 ]
    H     [    -0.78000000     0.00000000    -0.18000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
  )
)
mpqc-2.3.1/src/bin/mpqc/sample/scfckpt.in0000644001335200001440000000122307717022216017601 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.37000000 ]
    H     [     0.78000000     0.00000000    -0.18000000 ]
    H     [    -0.78000000     0.00000000    -0.18000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = yes
  filename = "h2o-rhf-STO3G"
  checkpoint_freq = 3
  savestate = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
  )
)

mpqc-2.3.1/src/bin/mpqc/sample/scffreq.in0000644001335200001440000000125207333615132017576 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C1
  { atoms geometry } = {
    O     [  0.0000000000    0.0000000000    0.8072934188 ]
    H     [  1.4325589285    0.0000000000   -0.3941980761 ]
    H     [ -1.4325589285    0.0000000000   -0.3941980761 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
  )
% vibrational frequency input
  freq: (
    molecule = $:molecule
  )
)
mpqc-2.3.1/src/bin/mpqc/sample/scfopt.in0000644001335200001440000000176307333615132017452 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.37000000 ]
    H     [     0.78000000     0.00000000    -0.18000000 ]
    H     [    -0.78000000     0.00000000    -0.18000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 16000000
  )
  % optimizer object for the molecular geometry
  opt: (
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/sample/scfoptguesshess.in0000644001335200001440000000253107333615132021376 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.37000000 ]
    H     [     0.78000000     0.00000000    -0.18000000 ]
    H     [    -0.78000000     0.00000000    -0.18000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 16000000
    guess_hessian: (
      molecule = $:molecule
      only_totally_symmetric = yes
      eliminate_cubic_terms = no
      checkpoint = no
      energy: (
        molecule = $:molecule
        memory = 16000000
        basis: (
          name = "3-21G"
          molecule = $:molecule
        )
      )
    )
  )
  % optimizer object for the molecular geometry
  opt: (
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/sample/ts.in0000644001335200001440000000532410261057007016572 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = CS
  { atoms geometry } = {
    H [  3.045436 -0.697438 -1.596748 ]
    H [  3.045436 -0.697438  1.596748 ]
    N [  2.098157 -0.482779 -0.000000 ]
    C [ -0.582616 -0.151798  0.000000 ]
    H [ -1.171620  1.822306  0.000000 ]
    H [ -1.417337 -1.042238 -1.647529 ]
    H [ -1.417337 -1.042238  1.647529 ]
  }
)
% basis set specification
basis: (
  name = "4-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
    followed = [ "N-inversion" 4 3 2 1 ]
  )  
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 16000000
  )
  % optimizer object for the molecular geometry
  opt: (
    transition_state = yes
    mode_following = yes
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)

basis:(
 hydrogen: "4-31G*": [
  (type: [am = s]
   {exp coef:0} = {
          18.73113700      0.03349460
           2.82539440      0.23472690
           0.64012170      0.81375730
   })
  (type: [am = s]
   {exp coef:0} = {
           0.16127780      1.00000000
   })
 ]
 carbon: "4-31G*": [
  (type: [am = s]
   {exp coef:0} = {
         486.96693000      0.01772580
          73.37109400      0.12347870
          16.41345800      0.43387540
           4.34498360      0.56150420
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           8.67352530     -0.12138370      0.06354540
           2.09661930     -0.22733850      0.29826780
           0.60465130      1.18517390      0.76210320
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.18355780      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
 nitrogen: "4-31G*": [
  (type: [am = s]
   {exp coef:0} = {
         671.27950000      0.01759825
         101.20170000      0.12284624
          22.69997000      0.43378214
           6.04060900      0.56141822
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          12.39359970     -0.11748930      0.06402034
           2.92238280     -0.21399402      0.31120256
           0.83252808      1.17450211      0.75274824
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.22596400      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
)
mpqc-2.3.1/src/bin/mpqc/sample/tsguesshess.in0000644001335200001440000000305710261057007020525 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = CS
  { atoms geometry } = {
    H [  3.045436 -0.697438 -1.596748 ]
    H [  3.045436 -0.697438  1.596748 ]
    N [  2.098157 -0.482779 -0.000000 ]
    C [ -0.582616 -0.151798  0.000000 ]
    H [ -1.171620  1.822306  0.000000 ]
    H [ -1.417337 -1.042238 -1.647529 ]
    H [ -1.417337 -1.042238  1.647529 ]
  }
)
% basis set specification
basis: (
  name = "3-21G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
    followed = [ "N-inversion" 4 3 2 1 ]
  )  
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 16000000
    guess_hessian: (
      molecule = $:molecule
      only_totally_symmetric = yes
      eliminate_cubic_terms = no
      checkpoint = no
      energy: (
        molecule = $:molecule
        memory = 16000000
        basis: (
          name = "3-21G"
          molecule = $:molecule
        )
      )
    )
  )
  % optimizer object for the molecular geometry
  opt: (
    transition_state = yes
    mode_following = yes
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/ccarun.in0000755001335200001440000003006610272207213016140 0ustar  cljanssusers#!/usr/bin/env perl
#eval 'exec perl $0 $*'
#    if 0;

$prefix = '@prefix@';
$exec_prefix = "@exec_prefix@";
$bindir = "@bindir@";
$scdatadir = "@scdatadir@";

$pwd = `pwd`;
chomp $pwd;
$pwd =~ s/\/$//;

use POSIX;

# The path to the ccaffiene executable
$ccafe = "@CCAFE_BIN@/ccafe-batch";

# The threadgrp specialization
$threadgrp = "none";

# The mpi launch command
$launch = "@CCALAUNCH@";

# The number of tasks
$ntask = 1;

# A filename with a list of nodes.
$nodefile = "";

# A command line argument with a list of nodes.
$nodes = "";

# A format string to convert a node number to a node name
$nodename = "%d";

# The number of nodes each job will use.
$nnodeperjob = "nnode";

# The number of threads each process will use.
$nthreadperproc = 1;

# The number of processes to run on each node.
$nprocpernode = 1;

# The directory where the input file is to be found.
$inputprefix = "";

# The directory where the output file is to be placed.
$outputprefix = "";

# If true, then print out help info and exit
$help = 0;

# If true, then don't actually run anything
$debug = 0;

# If true, then print out extra info.
$verbose = 0;

# If true, then overwrite output files that seem up-to-date
$rerun = 0;

# If true, then do not overwrite any output file.
$onlynew = 0;

######################################################################

use Getopt::Long;

if (!GetOptions("launch=s" => \$launch,
                "threadgrp=s" => \$threadgrp,
                "nnodeperjob=i" => \$nnodeperjob,
                "nthreadperproc=i" => \$nthreadperproc,
                "nprocpernode=i" => \$nprocpernode,
                "outputprefix=s" => \$outputprefix,
                "inputprefix=s" => \$inputprefix,
                "nodefile=s" => \$nodefile,
                "nodes=s" => \$nodes,
                "nodename=s" => \$nodename,
                "help!" => \$help,
                "rerun!" => \$rerun,
                "onlynew!" => \$onlynew,
                "debug!" => \$debug,
                "verbose!" => \$verbose,
      )) {
    $help=1;
}

if ("$launch" eq "@" . "CCALAUNCH@") {
    $launch = "mpirun [-hf %NODEFILE%] -n %NPROC% %CCARUNPROC% %CCAFE% --ccafe-rc %INPUT% --ccafe-remap-stdio --ccafe-outputdir %OUTPUT%"; 
}

$outputprefix =~ s/\/$//;
$inputprefix =~ s/\/$//;

######################################################################

if ($help) {
    print  "Usage: $ARGV[0] [options] [rcfile1.in] [rcfile2.in] ...\n";
    print  "Options:\n";
    print  "  --nnodeperjob n    run with n nodes per job (value: $nnodeperjob)\n";
    print  "  --nprocpernode n   run with n procs per node (value: $nprocpernode)\n";
    print  "  --nthreadperproc n use n threads per process (value: $nthreadperproc)\n";
    print  "  --threadgrp grp    use the given threading layer (value: $threadgrp)\n";
    print  "                     none: uses MPQC's default\n";
    print  "                     proc: does a single threaded run\n";
    print  "                     posix: use POSIX threads\n";
    printf "  --launch cmd       use the given cmd to launch jobs--see below (value: %s)\n",
          (($launch eq "")?"":$launch);
    printf "  --nodefile file    a file listing nodes to use (value: %s)\n",
          (($nodefile eq "")?"":$nodefile);
    printf "  --nodes nodes      a command line list of machines to use (value: %s)\n",
          (($nodes eq "")?"":$nodes);
    printf "                     groups can be given as 8-10,12,15-17 for example\n";
    printf "  --nodename fmt     converts node num to name (value: %s)\n", $nodename;
    print  "  --rerun            overwrite output file, even if up-to-date\n";
    print  "  --onlynew          do not overwrite output file, even if not up-to-date\n";
    print  "  --inputprefix dir  path to prefix input files with\n";
    print  "  --outputprefix dir path to prefix output files with\n";
    print  "  --debug            don't actually run mpqc\n";
    print  "  --help             print this help\n";
    print  "\n";
    print  "The launch command can contain special strings that will be substituted.\n";
    print  "These are:\n";
    print  "  %NPROC%    The number of processes to start.\n";
    print  "  %NODEFILE% The name of a file containing the node names.\n";
    print  "  %NODELIST% A comma separated list of node names.\n";
    print  "  For these last two, if they are contained within square brackets\n";
    print  "  and a substitution is not available, then everything within the\n";
    print  "  the brackets is removed.\n";
    print  "Examples of the launch argument:\n";
    print  "  mpirun [-hf %NODEFILE%] -n %NPROC% %CCAFE% --ccafe-rc %INPUT% --ccafe-remap-stdio --ccafe-outp
utdir %OUTPUT%\n";
    print  "  mpirun [-H %NODELIST%] -n %NPROC% %CCAFE% --ccafe-rc %INPUT% --ccafe-remap-stdio --ccafe-outp
utdir %OUTPUT%\n";
    exit 0;
}

######################################################################

@nodelist = ();
if ($nodes ne "") {
    $nodes =~ s/-/../g;
    foreach my $i (eval $nodes) {
        $nodelist[$#nodelist + 1] = sprintf "$nodename", $i;
    }
}
elsif ("$nodefile" eq "" && exists($ENV{"PBS_NODEFILE"})) {
    $nodefile=$ENV{"PBS_NODEFILE"};
}
if ("$nodefile" ne "" && -f "$nodefile") {
    my %nodesfound = {};
    open(NODEFILE,"<$nodefile");
    while() {
        if (/(\S+)/) {
            my $nodename = $1;
            if (!exists($nodesfound{$nodename})) {
                $nodelist[$#nodelist + 1] = $nodename;
                $nodesfound{$nodename} = 1;
            }
        }
    }
    close(NODEFILE);
}

if ($#nodelist == -1) {
    $nnode = 1;
}
else {
    $nnode = $#nodelist + 1;
}

if ($nnodeperjob eq "nnode") {
    $nnodeperjob = $nnode;
}

$nprocperjob = $nnodeperjob * $nprocpernode;

$nnodeperjob = POSIX::ceil($nprocperjob / $nprocpernode);

@jobnodes = ();
%jobnnodes = {};
%nodelist = {};
%nodefile = {};
$maxjobs = 0;
while (($maxjobs + 1) * $nnodeperjob <= $nnode) {
    $jobnnodes[$maxjobs++] = $nnodeperjob;
}

if ($maxjobs == 0) {
    die "requested $nnodeperjob nodes but have $nnode nodes";
}

$nodesbegin = 0;
foreach my $i (0..$maxjobs-1) {
    my $nodesend = $nodesbegin + $jobnnodes[$i];
    my @slice = (@nodelist)[$nodesbegin..($nodesend-1)];
    $jobnodes{$i} = \@slice;
    $nodesbegin = $nodesend;
    foreach my $j (@slice) {
        if ($nodelist{$i} eq "") { $nodelist{$i} = $j; }
        else { $nodelist{$i} = sprintf "%s,%s", $nodelist{$i}, $j; }
    }
    $nodefile{$i} = ".tmp.nodefile.$$.$i";
    open(NODEFILE,">" . $nodefile{$i});
    foreach my $j (@slice) {
        printf NODEFILE "%s\n", $j;
    }
    close(NODEFILE);
}

######################################################################

if ($threadgrp eq "none" && $nthreadperproc > 1) {
    $threadgrp = "posix";
}

if ($threadgrp eq "proc") {
  $ENV{"THREADGRP"} = ":()";
}
elsif ($threadgrp eq "posix") {
  $ENV{"THREADGRP"} = ":(num_threads=$nthreadperproc)";
}

######################################################################

$usingthreads = 0;
if ($maxjobs > 1) {
    require threads;
    require threads::shared;
    $usingthreads = 1;
}

######################################################################

# autoflush output
$| = 1;

@allfiles = reverse(get_file_list());

my @seqfiles : shared = ();
my @files : shared = ();
foreach my $file (@allfiles) {
    $files[$#files+1] = $file;
}

printf "Running a maximum of %d jobs at a time.\n", $maxjobs;
printf "Running %d processes per job.\n", $nprocperjob;
printf "Running %d threads per process.\n", $nthreadperproc;
foreach my $i (0..$maxjobs-1) {
    print "Nodes in slot $i:";
    foreach my $j (@{$jobnodes{$i}}) {
        printf " \"%s\"", $j;
    }
    print "\n";
}
printenvvar("MESSAGEGRP");
printenvvar("THREADGRP");
printenvvar("MEMORYGRP");
printenvvar("SCLIBDIR");
printenvvar("INTEGRAL");

$thecount = 0;
$n = 0;

if ($usingthreads) {
    @threads = ();

    foreach my $jobnum (0..$maxjobs-1) {
        my $thr = threads->new(\&jobrunner, $jobnum);
        $threads[$#threads+1] = $thr;
    }

    foreach my $thr (@threads) {
        $thr->join();
    }

    @threads = ();
}
else {
    foreach my $jobnum (0..$maxjobs-1) {
        jobrunner($jobnum);
    }
}

foreach $i (values(%nodefile)) {
    unlink "$i";
}

sub get_next_file {
    my $jobnum = shift;
    lock(@seqfiles) if ($usingthreads);
    if ($#seqfiles >= 0 && $jobnum == 0) {
        return pop(@seqfiles);
    }
    lock(@files) if ($usingthreads);
    if ($#files >= 0) {
        return pop(@files);
    }
    return "";
}

sub jobrunner {
    my $jobslot = shift;

    my $file;

    while ( ($file = get_next_file($jobslot)) ne "") {
        $file =~ s/\.in//;
        $tmp_out = "$pwd/$outputprefix/$file.tmp";
	$ENV{"CCACHEM_RESULTS_DIR"} = "$tmp_out";
        my $in = "$inputprefix/$file.in";
        my $cmd = "$launch";
        $cmd =~ s/%CCAFE%/$ccafe/;
        $cmd =~ s/%NPROC%/$nprocperjob/;
        $cmd =~ s/%INPUT%/$in/;

	my $ccarunproc = "$scdatadir/ccarunproc $ccafe";
        if (exists($ENV{THREADGRP})) {
           $ccarunproc = "$ccarunproc " . &isoencode("$ENV{THREADGRP}");
        }
        else {
           $ccarunproc = "$ccarunproc none";
        }
        # no mem/message groups for now
        $ccarunproc = "$ccarunproc none none";
        #results dir
        $ccarunproc = "$ccarunproc " . &isoencode("$ENV{CCACHEM_RESULTS_DIR}");

        $cmd =~ s|%CCARUNPROC%|$ccarunproc|;

        $cmd = substitute_optional_parameter($cmd, "%OUTPUT%", "$tmp_out");
        $cmd = substitute_optional_parameter($cmd, "%NODELIST%", $nodelist{$jobslot});
        $cmd = substitute_optional_parameter($cmd, "%NODEFILE%", $nodefile{$jobslot});

        mkdir $tmp_out;
        printf "starting in slot %d: %s\n", $jobslot, "$cmd";
        $cmd = "true" if ($debug);
        $pid = fork();
        if ($pid == 0) {
            exec("$cmd");
            die "exec returned";
        }
        waitpid($pid,'');
        
        rename "$tmp_out/pOut0", "$pwd/$outputprefix/$file.out";       
        unlink "$tmp_out/pErr0";
        rename "$tmp_out/results.txt", "$pwd/$outputprefix/$file.results";
        rmdir "$tmp_out";
    }
}

sub get_file_list {
    my @dirfiles;
    my @argfiles;

    if ($readdir ne "") {
        opendir(DIR,"$readdir");
        @tdirfiles = sort(readdir(DIR));
        foreach my $j (@tdirfiles) {
            if ($j =~ /\.in$/) {
                $dirfiles[$#dirfiles+1] = $j;
            }
        }
        closedir(DIR);
    }

    @argfiles = sort(@ARGV);

    my @allfiles = (@dirfiles, @argfiles);

    my @files;

    foreach my $infile (@allfiles) {
        my $out = outfile("$infile");
        $out = "$outputprefix$out";
        $in = "$inputprefix$infile";
        if (!$rerun
            && (-f "$out")
            && ($onlynew
                || (-M "$out" < -M "$in" && (! -f "$ccafe" || -M "$out" < -M "$mpqc")))) {
            if ($verbose) {
                print "$in: skipping: $out up-to-date\n";
            }
        }
        else {
            if ($verbose) {
                print "$in: will be run\n";
            }
            $files[$#files+1] = "$infile";
        }
    }

    return @files;
}

sub outfile {
    my $in = shift;

    my $outbase = "$in";
    $outbase =~ s/\.[^.]*$//;
    $outbase = sprintf "%s.out", "$outbase";
    my $out;

    if ($uniqout) {
        $out = "$outbase";
        my $outversion = 1;
        while (-f "$out") {
            $outversion++;
            $out = sprintf "%s.%02d", "$outbase", $outversion;
        }
    }

    return "$out";
}

sub printenvvar {
    my $envvar = shift;
    if (exists($ENV{$envvar})) {
        printf "Using %s = \"%s\"\n", $envvar, $ENV{$envvar};
    }
}

sub substitute_optional_parameter {
    my $str = shift;
    my $name = shift;
    my $value = shift;
    if ($value ne "") {
        $str =~ s/\[([^[]*$name[^[]*)\]/$1/;
        $str =~ s/$name/$value/;
    }
    else {
        $str =~ s/\[([^[]*$name[^[]*)\]//;
    }
    return $str;
}

sub isoencode {
    my $str = shift;
    $str =~ s/ /%20/g;
    $str =~ s/\/%3e/g;
    $str =~ s/\[/%5b/g;
    $str =~ s/\]/%5d/g;
    $str =~ s/\$/%24/g;
    $str =~ s/:/%38/g;
    $str =~ s/\(/%28/g;
    $str =~ s/\)/%29/g;
    return $str;
}
mpqc-2.3.1/src/bin/mpqc/ccarunproc0000755001335200001440000000211110272215544016413 0ustar  cljanssusers#!/bin/bash

# This script starts up a single MPI process.
# It is used in parallel environments where it
# is difficult to set up environment variables
# or command line arguments that contain special
# shell characters.

mpqc=$1 && shift
messagegrp=$1 && shift
threadgrp=$1 && shift
memorygrp=$1 && shift
integral=$1 && shift
results=$1 && shift

function isodecode() {
  str=$1 && shift
  echo $str | sed -e 's/%20/ /g' \
                  -e 's/%3c//g' \
                  -e 's/%5b/[/g' -e 's/%5d/]/g' \
                  -e 's/%24/$/g' \
                  -e 's/%38/:/g' \
                  -e 's/%28/(/g' -e 's/%29/)/g' \
                  -e 's/%25/%/g'
}

if [ "$messagegrp" != none ]; then
  export MESSAGEGRP=`isodecode $messagegrp`
fi

if [ "$threadgrp" != none ]; then
  export THREADGRP=`isodecode $threadgrp`
fi

if [ "$memorygrp" != none ]; then
  export MEMORYGRP=`isodecode $memorygrp`
fi

if [ "$integral" != none ]; then
  export INTEGRAL=`isodecode $integral`
fi

if [ "$results" != none ]; then
  export CCACHEM_RESULTS_DIR=`isodecode $results`
fi

$mpqc $*

mpqc-2.3.1/src/bin/mpqc/mpqc.cc0000644001335200001440000007353410304451065015612 0ustar  cljanssusers//
// mpqc.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of MPQC.
//
// MPQC is free software; you can redistribute it and/or modify
// it under the terms of the GNU General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// MPQC is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU General Public License for more details.
//
// You should have received a copy of the GNU General Public License
// along with the MPQC; see the file COPYING.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

// This is needed to make GNU extensions available, such as
// feenableexcept and fedisableexcept.
#ifndef _GNU_SOURCE
#  define _GNU_SOURCE
#endif

#ifdef HAVE_CONFIG_H
#include 
#endif

#ifdef HAVE_TIME_H
#include 
#endif

#include 

#include 
#include 
#include 
#include 
#include 
#include 

#include 
#ifdef HAVE_SSTREAM
#  include 
#else
#  include 
#endif

#ifdef HAVE_SYS_RESOURCE_H
#  include 
#endif
#ifdef HAVE_SYS_TIME_H
#  include 
#endif

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#ifdef HAVE_CHEMISTRY_CCA
  #include 
#endif
#include 

#include 

#include 
#include 
#include 
#include 
#include 
#include 

// Force linkages:
#include 
#include 
#include 
#include 
#include 
#ifdef HAVE_SC_SRC_LIB_CHEMISTRY_QC_MBPTR12
#  include 
#endif
#ifdef HAVE_SC_SRC_LIB_CHEMISTRY_QC_CINTS
#  include 
#endif
//#include 
#include 
#ifdef HAVE_SC_SRC_LIB_CHEMISTRY_QC_CC
#  include 
#endif
#ifdef HAVE_SC_SRC_LIB_CHEMISTRY_QC_PSI
#  include 
#endif
#ifdef HAVE_SC_SRC_LIB_CHEMISTRY_QC_INTCCA
#  include 
#endif

#ifdef HAVE_MPI
#define MPICH_SKIP_MPICXX
#include 
#include 
#endif

using namespace std;
using namespace sc;

#include "mpqcin.h"

//////////////////////////////////////////////////////////////////////////

static void
trash_stack_b(int &i, char *&ichar)
{
  char stack;
  ichar = &stack;
  ichar -= 10;
  for (i=0; i<1000; i++) {
    *ichar-- = 0xfe;
  }
}

static void
trash_stack()
{
  int i;
  char *ichar;
  trash_stack_b(i,ichar);
}

static void
clean_up(void)
{
  MemoryGrp::set_default_memorygrp(0);
  MessageGrp::set_default_messagegrp(0);
  ThreadGrp::set_default_threadgrp(0);
  SCMatrixKit::set_default_matrixkit(0);
  Integral::set_default_integral(0);
  RegionTimer::set_default_regiontimer(0);
}

#include 

#ifdef HAVE_FENV_H
#  include 
#endif

static void
print_unseen(const Ref &parsedkv,
             const char *input)
{
  if (parsedkv->have_unseen()) {
    ExEnv::out0() << endl;
    ExEnv::out0() << indent
         << "The following keywords in \"" << input << "\" were ignored:"
         << endl;
    ExEnv::out0() << incindent;
    parsedkv->print_unseen(ExEnv::out0());
    ExEnv::out0() << decindent;
  }
}

int
try_main(int argc, char *argv[])
{
  //trash_stack();

  KeyValValueboolean truevalue(1), falsevalue(0);
  int i;
  const char *devnull = "/dev/null";
  atexit(clean_up);

#ifdef HAVE_FEENABLEEXCEPT
  // this uses a glibc extension to trap on individual exceptions
# ifdef FE_DIVBYZERO
  feenableexcept(FE_DIVBYZERO);
# endif
# ifdef FE_INVALID
  feenableexcept(FE_INVALID);
# endif
# ifdef FE_OVERFLOW
  feenableexcept(FE_OVERFLOW);
# endif
#endif

#ifdef HAVE_FEDISABLEEXCEPT
  // this uses a glibc extension to not trap on individual exceptions
# ifdef FE_UNDERFLOW
  fedisableexcept(FE_UNDERFLOW);
# endif
# ifdef FE_INEXACT
  fedisableexcept(FE_INEXACT);
# endif
#endif

#if defined(HAVE_SETRLIMIT)
  struct rlimit rlim;
  rlim.rlim_cur = 0;
  rlim.rlim_max = 0;
  setrlimit(RLIMIT_CORE,&rlim);
#endif

  ExEnv::init(argc, argv);

  Ref grp;
#if defined(HAVE_MPI) && defined(ALWAYS_USE_MPI)
  grp = new MPIMessageGrp(&argc, &argv);
#endif

  // parse commandline options
  GetLongOpt options;

  options.usage("[options] [filename]");
  options.enroll("f", GetLongOpt::MandatoryValue,
                 "the name of an object format input file", 0);
  options.enroll("o", GetLongOpt::MandatoryValue,
                 "the name of the output file", 0);
  options.enroll("messagegrp", GetLongOpt::MandatoryValue,
                 "which message group to use", 0);
  options.enroll("threadgrp", GetLongOpt::MandatoryValue,
                 "which thread group to use", 0);
  options.enroll("memorygrp", GetLongOpt::MandatoryValue,
                 "which memory group to use", 0);
  options.enroll("integral", GetLongOpt::MandatoryValue,
                 "which integral evaluator to use", 0);
  options.enroll("l", GetLongOpt::MandatoryValue, "basis set limit", "0");
  options.enroll("W", GetLongOpt::MandatoryValue,
                 "set the working directory", ".");
  options.enroll("c", GetLongOpt::NoValue, "check input then exit", 0);
  options.enroll("v", GetLongOpt::NoValue, "print the version number", 0);
  options.enroll("w", GetLongOpt::NoValue, "print the warranty", 0);
  options.enroll("L", GetLongOpt::NoValue, "print the license", 0);
  options.enroll("k", GetLongOpt::NoValue, "print key/value assignments", 0);
  options.enroll("i", GetLongOpt::NoValue, "convert simple to OO input", 0);
  options.enroll("d", GetLongOpt::NoValue, "debug", 0);
  options.enroll("h", GetLongOpt::NoValue, "print this message", 0);
  options.enroll("cca-path", GetLongOpt::OptionalValue, 
                 "cca component path", "");
  options.enroll("cca-load", GetLongOpt::OptionalValue,
                 "cca components to load", "");

  int optind = options.parse(argc, argv);

  const char *output = options.retrieve("o");
  ostream *outstream = 0;
  if (output != 0) {
    outstream = new ofstream(output);
    ExEnv::set_out(outstream);
  }

  if (options.retrieve("h")) {
    ExEnv::out0()
         << indent << "MPQC version " << SC_VERSION << endl
         << indent << "compiled for " << TARGET_ARCH << endl
         << SCFormIO::copyright << endl;
    options.usage(ExEnv::out0());
    exit(0);
  }
  
  if (options.retrieve("v")) {
    ExEnv::out0()
         << indent << "MPQC version " << SC_VERSION << endl
         << indent << "compiled for " << TARGET_ARCH << endl
         << SCFormIO::copyright;
    exit(0);
  }
  
  if (options.retrieve("w")) {
    ExEnv::out0()
         << indent << "MPQC version " << SC_VERSION << endl
         << indent << "compiled for " << TARGET_ARCH << endl
         << SCFormIO::copyright << endl
         << SCFormIO::warranty;
    exit(0);
  }
  
  if (options.retrieve("L")) {
    ExEnv::out0()
         << indent << "MPQC version " << SC_VERSION << endl
         << indent << "compiled for " << TARGET_ARCH << endl
         << SCFormIO::copyright << endl
         << SCFormIO::license;
    exit(0);
  }

  // set the working dir
  if (strcmp(options.retrieve("W"),"."))
    chdir(options.retrieve("W"));

  // initialize keyval input
  const char *object_input = options.retrieve("f");
  const char *generic_input;
  if (argc - optind == 0) {
    generic_input = 0;
  }
  else if (argc - optind == 1) {
    generic_input = argv[optind];
  }
  else {
    options.usage();
    throw invalid_argument("extra arguments given");
  }

  // get the message group.  first try the commandline and environment
  if (grp.null()) grp = MessageGrp::initial_messagegrp(argc, argv);
  if (grp.nonnull())
    MessageGrp::set_default_messagegrp(grp);
  else
    grp = MessageGrp::get_default_messagegrp();

  if (object_input == 0 && generic_input == 0) {
    generic_input = "mpqc.in";
    }
  else if (object_input && generic_input) {
    options.usage();
    throw invalid_argument("only one of -f and a file argument can be given");
    }

  const char *input;
  if (object_input) input = object_input;
  if (generic_input) input = generic_input;

  Ref parsedkv;
  // read the input file on only node 0
  char *in_char_array;
  if (grp->me() == 0) {
    ifstream is(input);
#ifdef HAVE_SSTREAM
    ostringstream ostrs;
    is >> ostrs.rdbuf();
    int n = 1 + strlen(ostrs.str().c_str());
    in_char_array = strcpy(new char[n],ostrs.str().c_str());
#else
    ostrstream ostrs;
    is >> ostrs.rdbuf();
    ostrs << ends;
    in_char_array = ostrs.str();
    int n = ostrs.pcount();
#endif
    grp->bcast(n);
    grp->bcast(in_char_array, n);
    }
  else {
    int n;
    grp->bcast(n);
    in_char_array = new char[n];
    grp->bcast(in_char_array, n);
    }

  int use_simple_input;
  if (generic_input && grp->me() == 0) {
    MPQCIn mpqcin;
    use_simple_input = mpqcin.check_string(in_char_array);
  }
  else {
    use_simple_input = 0;
  }
  grp->bcast(use_simple_input);

  if (use_simple_input) {
    MPQCIn mpqcin;
    char *simple_input_text = mpqcin.parse_string(in_char_array);
    if (options.retrieve("i")) {
      ExEnv::out0() << "Generated object-oriented input file:" << endl
                   << simple_input_text
                   << endl;
      exit(0);
    }
    parsedkv = new ParsedKeyVal();
    parsedkv->parse_string(simple_input_text);
    delete[] simple_input_text;
    }
  else {
    parsedkv = new ParsedKeyVal();
    parsedkv->parse_string(in_char_array);
    }
  delete[] in_char_array;

  if (options.retrieve("k")) parsedkv->verbose(1);
  Ref keyval = new PrefixKeyVal(parsedkv.pointer(),"mpqc");

  // get the basename for output files
  const char *basename_source;
  if (output) basename_source = output;
  else        basename_source = input;
  int nfilebase = (int) (::strrchr(basename_source, '.') - basename_source);
  char *basename = new char[nfilebase + 1];
  strncpy(basename, basename_source, nfilebase);
  basename[nfilebase] = '\0';
  SCFormIO::set_default_basename(basename);

  // set up output classes
  SCFormIO::setindent(ExEnv::outn(), 2);
  SCFormIO::setindent(ExEnv::errn(), 2);
  SCFormIO::setindent(cout, 2);
  SCFormIO::setindent(cerr, 2);

  SCFormIO::set_printnode(0);
  if (grp->n() > 1)
    SCFormIO::init_mp(grp->me());

  if (options.retrieve("d"))
    SCFormIO::set_debug(1);

  // initialize timing for mpqc
  grp->sync(); // make sure nodes are sync'ed before starting timings
  Ref tim;
  if (keyval->exists("timer")) tim << keyval->describedclassvalue("timer");
  else                         tim = new ParallelRegionTimer(grp,"mpqc",1,1);
  RegionTimer::set_default_regiontimer(tim);

  if (tim.nonnull()) tim->enter("input");
  
  // announce ourselves
  const char title1[] = "MPQC: Massively Parallel Quantum Chemistry";
  int ntitle1 = sizeof(title1);
  const char title2[] = "Version " SC_VERSION;
  int ntitle2 = sizeof(title2);
  ExEnv::out0() << endl;
  ExEnv::out0() << indent;
  for (i=0; i<(80-ntitle1)/2; i++) ExEnv::out0() << ' ';
  ExEnv::out0() << title1 << endl;
  ExEnv::out0() << indent;
  for (i=0; i<(80-ntitle2)/2; i++) ExEnv::out0() << ' ';
  ExEnv::out0() << title2 << endl << endl;

  const char *tstr = 0;
#if defined(HAVE_TIME) && defined(HAVE_CTIME)
  time_t t;
  time(&t);
  tstr = ctime(&t);
#endif
  if (!tstr) {
    tstr = "UNKNOWN";
  }

  ExEnv::out0()
       << indent << scprintf("Machine:    %s", TARGET_ARCH) << endl
       << indent << scprintf("User:       %s@%s",
                             ExEnv::username(), ExEnv::hostname()) << endl
       << indent << scprintf("Start Time: %s", tstr) << endl;

  // get the thread group.  first try the commandline and environment
  Ref thread = ThreadGrp::initial_threadgrp(argc, argv);
  
  // if we still don't have a group, try reading the thread group
  // from the input
  if (thread.null()) {
    thread << keyval->describedclassvalue("thread");
  }

  if (thread.nonnull())
    ThreadGrp::set_default_threadgrp(thread);
  else
    thread = ThreadGrp::get_default_threadgrp();

  // get the memory group.  first try the commandline and environment
  Ref memory = MemoryGrp::initial_memorygrp(argc, argv);
  
  // if we still don't have a group, try reading the memory group
  // from the input
  if (memory.null()) {
    memory << keyval->describedclassvalue("memory");
  }

  if (memory.nonnull())
    MemoryGrp::set_default_memorygrp(memory);
  else
    memory = MemoryGrp::get_default_memorygrp();

  ExEnv::out0() << indent
       << "Using " << grp->class_name()
       << " for message passing (number of nodes = " << grp->n() << ")." << endl
       << indent
       << "Using " << thread->class_name()
       << " for threading (number of threads = " << thread->nthread() << ")." << endl
       << indent
       << "Using " << memory->class_name()
       << " for distributed shared memory." << endl
       << indent
       << "Total number of processors = " << grp->n() * thread->nthread() << endl;

#ifdef HAVE_CHEMISTRY_CCA
  // initialize cca framework
  KeyValValuestring emptystring("");
  bool do_cca = keyval->booleanvalue("do_cca",falsevalue);

  string cca_path(options.retrieve("cca-path"));
  string cca_load(options.retrieve("cca-load"));
  if(cca_path.size()==0)
    cca_path = keyval->stringvalue("cca_path",emptystring);
  if(cca_load.size()==0)
    cca_load = keyval->stringvalue("cca_load",emptystring);

  if( !do_cca && (cca_load.size() > 0 || cca_path.size() > 0) )
    do_cca = true;

  if(cca_path.size()==0) {
    #ifdef CCA_PATH
      cca_path = CCA_PATH;                                 
    #endif
  }
  if(cca_load.size()==0) {
    cca_load += "MPQC.IntegralEvaluatorFactory";
  }

  if( cca_load.size() > 0 && cca_path.size() > 0 && do_cca ) {
    string cca_args = "--path " + cca_path + " --load " + cca_load;
    ExEnv::out0() << endl << indent << "Initializing CCA framework with args: "
                  << endl << indent << cca_args << endl;
    CCAEnv::init( cca_args );
  }
#endif

  // now set up the debugger
  Ref debugger; debugger << keyval->describedclassvalue("debug");
  if (debugger.nonnull()) {
    Debugger::set_default_debugger(debugger);
    debugger->set_exec(argv[0]);
    debugger->set_prefix(grp->me());
    if (options.retrieve("d"))
      debugger->debug("Starting debugger because -d given on command line.");
  }

  // now check to see what matrix kit to use
  if (keyval->exists("matrixkit"))
    SCMatrixKit::set_default_matrixkit(
      dynamic_cast(
        keyval->describedclassvalue("matrixkit").pointer()));

  // get the integral factory. first try commandline and environment
  Ref integral = Integral::initial_integral(argc, argv);
  
  // if we still don't have a integral, try reading the integral
  // from the input
  if (integral.null()) {
    integral << keyval->describedclassvalue("integrals");
  }

  if (integral.nonnull())
    Integral::set_default_integral(integral);
  else
    integral = Integral::get_default_integral();

  ExEnv::out0() << endl << indent
       << "Using " << integral->class_name()
       << " by default for molecular integrals evaluation" << endl << endl;
  
  // check for a molecular energy and optimizer
  KeyValValueString molnamedef(basename);
  char * molname = keyval->pcharvalue("filename", molnamedef);
  if (strcmp(molname, basename))
    SCFormIO::set_default_basename(molname);

  char * ckptfile = new char[strlen(molname)+6];
  sprintf(ckptfile,"%s.ckpt",molname);
  
  KeyValValueString restartfiledef(ckptfile);
  char * restartfile = keyval->pcharvalue("restart_file", restartfiledef);
  
  char * wfn_file = keyval->pcharvalue("wfn_file");
  if (wfn_file == 0) {
    wfn_file = new char[strlen(molname)+6];
    sprintf(wfn_file,"%s.wfn",molname);
  }
  char *mole_ckpt_file = new char[strlen(wfn_file)+1];
  sprintf(mole_ckpt_file,"%s",wfn_file);

  int restart = keyval->booleanvalue("restart",truevalue);

  int checkpoint = keyval->booleanvalue("checkpoint",truevalue);
  int checkpoint_freq = keyval->intvalue("checkpoint_freq",KeyValValueint(1));
  
  int savestate = keyval->booleanvalue("savestate",truevalue);

  struct stat sb;
  Ref mole;
  Ref opt;

  int statresult, statsize;
  if (restart) {
    if (grp->me() == 0) {
      statresult = stat(restartfile,&sb);
      statsize = (statresult==0) ? sb.st_size : 0;
    }
    grp->bcast(statresult);
    grp->bcast(statsize);
  }
  if (restart && statresult==0 && statsize) {
    BcastStateInBin si(grp,restartfile);
    if (keyval->exists("override")) {
      si.set_override(new PrefixKeyVal(keyval,"override"));
    }
    char *suf = strrchr(restartfile,'.');
    if (!strcmp(suf,".wfn")) {
      mole << SavableState::key_restore_state(si,"mole");
      ExEnv::out0() << endl
                   << indent << "Restored <" << mole->class_name()
                   << "> from " << restartfile << endl;

      opt << keyval->describedclassvalue("opt");
      if (opt.nonnull())
        opt->set_function(mole.pointer());
    }
    else {
      opt << SavableState::key_restore_state(si,"opt");
      if (opt.nonnull()) {
        mole << opt->function();
        ExEnv::out0() << endl << indent
             << "Restored  from " << restartfile << endl;
      }
    }
  } else {
    mole << keyval->describedclassvalue("mole");
    opt << keyval->describedclassvalue("opt");
  }

  if (mole.nonnull()) {
    MolecularFormula mf(mole->molecule());
    ExEnv::out0() << endl << indent
         << "Molecular formula " << mf.formula() << endl;
    if (checkpoint) {
      mole->set_checkpoint();
      if (grp->me() == 0) mole->set_checkpoint_file(mole_ckpt_file);
      else mole->set_checkpoint_file(devnull);
      mole->set_checkpoint_freq(checkpoint_freq);
    }
  }
  delete[] mole_ckpt_file;

  if (checkpoint && opt.nonnull()) {
    opt->set_checkpoint();
    if (grp->me() == 0) opt->set_checkpoint_file(ckptfile);
    else opt->set_checkpoint_file(devnull);
  }

  // see if frequencies are wanted

  Ref molhess;
  molhess << keyval->describedclassvalue("hess");
  Ref molfreq;
  molfreq << keyval->describedclassvalue("freq");
  
  int check = (options.retrieve("c") != 0);
  int limit = atoi(options.retrieve("l"));
  if (limit) {
    Ref wfn; wfn << mole;
    if (wfn.nonnull() && wfn->ao_dimension()->n() > limit) {
      ExEnv::out0() << endl << indent
           << "The limit of " << limit << " basis functions has been exceeded."
           << endl;
      check = 1;
    }
  }

  if (check) {
    ExEnv::out0() << endl << indent
         << "Exiting since the check option is on." << endl;
    exit(0);
  }
  
  if (tim.nonnull()) tim->change("calc");

  int do_energy = keyval->booleanvalue("do_energy",truevalue);
  
  int do_grad = keyval->booleanvalue("do_gradient",falsevalue);

  int do_opt = keyval->booleanvalue("optimize",truevalue);
  
  int do_pdb = keyval->booleanvalue("write_pdb",falsevalue);
  
  int print_mole = keyval->booleanvalue("print_mole",truevalue);
  
  int print_timings = keyval->booleanvalue("print_timings",truevalue);

  // see if any pictures are desired
  Ref renderer;
  renderer << keyval->describedclassvalue("renderer");

  // If we have a renderer, then we will read in some more info
  // below.  Otherwise we can get rid of the keyval's, to eliminate
  // superfluous references to objects that we might otherwise be
  // able to delete.  We cannot read in the remaining rendering
  // objects now, since some of their KeyVal CTOR's are heavyweight,
  // requiring optimized geometries, etc.
  if (renderer.null()) {
    if (parsedkv.nonnull()) print_unseen(parsedkv, input);
    keyval = 0;
    parsedkv = 0;
  }

  // sanity checks for the benefit of reasonable looking output
  if (opt.null()) do_opt=0;
  
  ExEnv::out0() << endl << indent
       << "MPQC options:" << endl << incindent
       << indent << "matrixkit     = <"
       << SCMatrixKit::default_matrixkit()->class_name() << ">" << endl
       << indent << "filename      = " << molname << endl
       << indent << "restart_file  = " << restartfile << endl
       << indent << "restart       = " << (restart ? "yes" : "no") << endl
       << indent << "checkpoint    = " << (checkpoint ? "yes" : "no") << endl
       << indent << "savestate     = " << (savestate ? "yes" : "no") << endl
       << indent << "do_energy     = " << (do_energy ? "yes" : "no") << endl
       << indent << "do_gradient   = " << (do_grad ? "yes" : "no") << endl
       << indent << "optimize      = " << (do_opt ? "yes" : "no") << endl
       << indent << "write_pdb     = " << (do_pdb ? "yes" : "no") << endl
       << indent << "print_mole    = " << (print_mole ? "yes" : "no") << endl
       << indent << "print_timings = " << (print_timings ? "yes" : "no")
       << endl << decindent;

  delete[] restartfile;
  delete[] ckptfile;

  int ready_for_freq = 1;
  if (mole.nonnull()) {
    if (((do_opt && opt.nonnull()) || do_grad)
        && !mole->gradient_implemented()) {
      ExEnv::out0() << indent
           << "WARNING: optimization or gradient requested but the given"
           << endl
           << "         MolecularEnergy object cannot do gradients."
           << endl;
    }

    if (do_opt && opt.nonnull() && mole->gradient_implemented()) {
      int result = opt->optimize();
      if (result) {
        ExEnv::out0() << indent
             << "The optimization has converged." << endl << endl;
        ExEnv::out0() << indent
             << scprintf("Value of the MolecularEnergy: %15.10f",
                         mole->energy())
             << endl << endl;
      } else {
        ExEnv::out0() << indent
             << "The optimization has NOT converged." << endl << endl;
        ready_for_freq = 0;
      }
    } else if (do_grad && mole->gradient_implemented()) {
      mole->do_gradient(1);
      ExEnv::out0() << endl << indent
           << scprintf("Value of the MolecularEnergy: %15.10f",
                       mole->energy())
           << endl;
      if (mole->value_result().actual_accuracy()
          > mole->value_result().desired_accuracy()) {
        ExEnv::out0() << indent
             << "WARNING: desired accuracy not achieved in energy" << endl;
      }
      ExEnv::out0() << endl;
      // Use result_noupdate since the energy might not have converged
      // to the desired accuracy in which case grabbing the result will
      // start up the calculation again.  However the gradient might
      // not have been computed (if we are restarting and the gradient
      // isn't in the save file for example).
      RefSCVector grad;
      if (mole->gradient_result().computed()) {
        grad = mole->gradient_result().result_noupdate();
      }
      else {
        grad = mole->gradient();
      }
      if (grad.nonnull()) {
        grad.print("Gradient of the MolecularEnergy:");
        if (mole->gradient_result().actual_accuracy()
            > mole->gradient_result().desired_accuracy()) {
          ExEnv::out0() << indent
               << "WARNING: desired accuracy not achieved in gradient" << endl;
        }
      }
    } else if (do_energy && mole->value_implemented()) {
      ExEnv::out0() << endl << indent
           << scprintf("Value of the MolecularEnergy: %15.10f",
                       mole->energy())
           << endl << endl;
    }
  }

  if (tim.nonnull()) tim->exit("calc");

  // save this before doing the frequency stuff since that obsoletes the
  // function stuff
  if (savestate) {
    if (opt.nonnull()) {
      if (grp->me() == 0) {
        ckptfile = new char[strlen(molname)+6];
        sprintf(ckptfile,"%s.ckpt",molname);
      }
      else {
        ckptfile = new char[strlen(devnull)+1];
        strcpy(ckptfile, devnull);
      }

      StateOutBin so(ckptfile);
      SavableState::save_state(opt.pointer(),so);
      so.close();

      delete[] ckptfile;
    }

    if (mole.nonnull()) {
      if (grp->me() == 0) {
        if (wfn_file == 0) {
          wfn_file = new char[strlen(molname)+6];
          sprintf(wfn_file,"%s.wfn",molname);
        }
      }
      else {
        delete[] wfn_file;
        wfn_file = new char[strlen(devnull)+1];
        strcpy(wfn_file, devnull);
      }
  
      StateOutBin so(wfn_file);
      SavableState::save_state(mole.pointer(),so);
      so.close();

    }
  }
  delete[] wfn_file;

  // Frequency calculation.
  if (ready_for_freq && molfreq.nonnull()) {
    RefSymmSCMatrix xhessian;
    if (molhess.nonnull()) {
      // if "hess" input was given, use it to compute the hessian
      xhessian = molhess->cartesian_hessian();
    }
    else if (mole->hessian_implemented()) {
      // if mole can compute the hessian, use that hessian
      xhessian = mole->get_cartesian_hessian();
    }
    else if (mole->gradient_implemented()) {
      // if mole can compute gradients, use gradients at finite
      // displacements to compute the hessian
      molhess = new FinDispMolecularHessian(mole);
      xhessian = molhess->cartesian_hessian();
    }
    else {
      ExEnv::out0() << "mpqc: WARNING: Frequencies cannot be computed" << endl;
    }

    if (xhessian.nonnull()) {
      char *hessfile = SCFormIO::fileext_to_filename(".hess");
      MolecularHessian::write_cartesian_hessian(hessfile,
                                                mole->molecule(), xhessian);
      delete[] hessfile;

      molfreq->compute_frequencies(xhessian);
      // DEGENERACY IS NOT CORRECT FOR NON-SINGLET CASES:
      molfreq->thermochemistry(1);
    }
  }

  if (renderer.nonnull()) {
    Ref rendered;
    rendered << keyval->describedclassvalue("rendered");
    Ref animated;
    animated << keyval->describedclassvalue("rendered");
    if (rendered.nonnull()) {
      if (tim.nonnull()) tim->enter("render");
      if (grp->me() == 0) renderer->render(rendered);
      if (tim.nonnull()) tim->exit("render");
    }
    else if (animated.nonnull()) {
      if (tim.nonnull()) tim->enter("render");
      if (grp->me() == 0) renderer->animate(animated);
      if (tim.nonnull()) tim->exit("render");
    }
    else {
      if (tim.nonnull()) tim->enter("render");
      int n = keyval->count("rendered");
      for (i=0; idescribedclassvalue("rendered",i);
        animated << keyval->describedclassvalue("rendered",i);
        if (rendered.nonnull()) {
          // make sure the object has a name so we don't overwrite its file
          if (rendered->name() == 0) {
            char ic[64];
            sprintf(ic,"%02d",i);
            rendered->set_name(ic);
          }
          if (grp->me() == 0) renderer->render(rendered);
        }
        else if (animated.nonnull()) {
          // make sure the object has a name so we don't overwrite its file
          if (animated->name() == 0) {
            char ic[64];
            sprintf(ic,"%02d",i);
            animated->set_name(ic);
          }
          if (grp->me() == 0) renderer->animate(animated);
        }
      }
      if (tim.nonnull()) tim->exit("render");
    }
    Ref molfreqanim;
    molfreqanim << keyval->describedclassvalue("animate_modes");
    if (ready_for_freq && molfreq.nonnull()
        && molfreqanim.nonnull()) {
      if (tim.nonnull()) tim->enter("render");
      molfreq->animate(renderer, molfreqanim);
      if (tim.nonnull()) tim->exit("render");
    }
  }

  if (mole.nonnull()) {
    if (print_mole)
      mole->print(ExEnv::out0());

    if (do_pdb && grp->me() == 0) {
      ckptfile = new char[strlen(molname)+5];
      sprintf(ckptfile, "%s.pdb", molname);
      ofstream pdbfile(ckptfile);
      mole->molecule()->print_pdb(pdbfile);
      delete[] ckptfile;
    }
    
  }
  else {
    ExEnv::out0() << "mpqc: The molecular energy object is null" << endl
         << " make sure \"mole\" specifies a MolecularEnergy derivative"
         << endl;
  }

  if (parsedkv.nonnull()) print_unseen(parsedkv, input);

  if (print_timings)
    if (tim.nonnull()) tim->print(ExEnv::out0());

  delete[] basename;
  delete[] molname;
  SCFormIO::set_default_basename(0);

  renderer = 0;
  molfreq = 0;
  molhess = 0;
  opt = 0;
  mole = 0;
  integral = 0;
  debugger = 0;
  thread = 0;
  tim = 0;
  keyval = 0;
  parsedkv = 0;
  grp = 0;
  memory = 0;
  clean_up();

#if defined(HAVE_TIME) && defined(HAVE_CTIME)
  time(&t);
  tstr = ctime(&t);
#endif
  if (!tstr) {
    tstr = "UNKNOWN";
  }
  ExEnv::out0() << endl
               << indent << scprintf("End Time: %s", tstr) << endl;

  if (output != 0) {
    ExEnv::set_out(&cout);
    delete outstream;
  }

  return 0;
}

int
main(int argc, char *argv[])
{
  try {
    try_main(argc, argv);
  }
  catch (SCException &e) {
    cout << argv[0] << ": ERROR: SC EXCEPTION RAISED:" << endl
         << e.what()
         << endl;
    clean_up();
    throw;
  }
  catch (bad_alloc &e) {
    cout << argv[0] << ": ERROR: MEMORY ALLOCATION FAILED:" << endl
         << e.what()
         << endl;
    clean_up();
    throw;
  }
  catch (exception &e) {
    cout << argv[0] << ": ERROR: EXCEPTION RAISED:" << endl
         << e.what()
         << endl;
    clean_up();
    throw;
  }
  catch (...) {
    cout << argv[0] << ": ERROR: UNKNOWN EXCEPTION RAISED" << endl;
    clean_up();
    throw;
  }
  return 0;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
��������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/bin/mpqc/mpqc.dox��������������������������������������������������������������������0000644�0013352�0000144�00000001156�10233532253�016006� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������
/** \page mpqc

The Massively Parallel Quantum Chemistry program (MPQC) computes the
properties of molecules from first principles.

This documentation is divided into the following chapters:

\if html

    
  
  •  \ref mpqcover
  
  •  \ref mpqccomp
  
  •  \ref mpqcrunning
  
  •  \ref mpqcinp
  
  •  \ref mpqcval
  
  •  \ref mpqcpsi
  
  •  \ref mpqccomponents
  
  •  \ref mpqclic
  
  •  \ref mpqcwar


\endif

\if man

    
  
  •  \ref mpqcover
  
  •  \ref mpqcrunning
  
  •  \ref mpqcinp
  
  •  \ref mpqcval
  
  •  \ref mpqcpsi
  
  •  \ref mpqccomponents
  
  •  \ref mpqclic
  
  •  \ref mpqcwar




\endif

*/
mpqc-2.3.1/src/bin/mpqc/mpqccomp.dox0000644001335200001440000000026307333615132016670 0ustar  cljanssusers/** \page mpqccomp Compiling MPQC

 MPQC is distributed with the SC Toolkit.  MPQC will automatically
be compiled when SC is compiled.  See \ref compile
for more information.

*/
mpqc-2.3.1/src/bin/mpqc/mpqcin.cc0000644001335200001440000004257610310717422016142 0ustar  cljanssusers
#include 
#ifdef HAVE_SSTREAM
#  include 
#else
#  include 
#endif
#include 

#include 

using namespace std;
using namespace sc;

#undef yyFlexLexer
#define yyFlexLexer MPQCInFlexLexer
#include 

#include "mpqcin.h"
#include "parse.h"

int MPQCIn::checking_ = 0;

MPQCIn::MPQCIn():
  nirrep_(0),
  mult_(1),
  charge_(0),
  basis_(0),
  auxbasis_(0),
  method_(0),
  optimize_(0),
  gradient_(0),
  frequencies_(0),
  opt_type_(T_INTERNAL),
  redund_coor_(0),
  restart_(0),
  checkpoint_(1),
  atom_charge_(0),
  method_xc_(0),
  method_grid_(0),
  symmetry_(0),
  memory_(0),
  molecule_bohr_(0),
  alpha_(0),
  beta_(0),  
  docc_(0),
  socc_(0),  
  frozen_docc_(0),
  frozen_uocc_(0),
  method_absmethod_(0),
  method_ebc_(0),
  method_gbc_(0)
{
  lexer_ = new MPQCInFlexLexer;
}

MPQCIn::~MPQCIn()
{
  delete lexer_;
  if (basis_.val()) free(basis_.val());
  if (auxbasis_.val()) free(auxbasis_.val());
  if (method_.val()) free(method_.val());
  if (method_xc_.val()) free(method_xc_.val());
  if (method_grid_.val()) free(method_grid_.val());
  if (symmetry_.val()) free(symmetry_.val());
  if (memory_.val()) free(memory_.val());
  if (alpha_.val()) free(alpha_.val());
  if (beta_.val()) free(beta_.val());
  if (docc_.val()) free(docc_.val());
  if (socc_.val()) free(socc_.val());
  if (frozen_docc_.val()) free(frozen_docc_.val());
  if (frozen_uocc_.val()) free(frozen_uocc_.val());
}

void
MPQCIn::error(const char* s)
{
  ExEnv::outn() << ExEnv::program_name()
               << ": error: " << s
               << endl;
  abort();
}

void
MPQCIn::error2(const char* s, const char *s2)
{
  ExEnv::outn() << ExEnv::program_name()
               << ": error: " << s << "\"" << s2 << "\""
               << endl;
  abort();
}

void
MPQCIn::yerror(const char* s)
{
  ExEnv::outn() << ExEnv::program_name()
               << ": " << s
               << " at line " << lexer_->lineno()+1
               << endl;
  abort();
}

void
MPQCIn::yerror2(const char* s, const char *s2)
{
  ExEnv::outn() << ExEnv::program_name()
               << ": " << s
               << " \"" << s2 << "\" at line " << lexer_->lineno()+1
               << endl;
  abort();
}

int
MPQCIn::ylex()
{
  return lexer_->yylex();
}

void
MPQCIn::begin_molecule()
{
  if (mol_.nonnull()) {
      ExEnv::outn() << ExEnv::program_name()
                   << ": error: second molecule given at line "
                   << lexer_->lineno()+1
                   << endl;
      abort();
    }
  mol_ = new Molecule;
}

void
MPQCIn::end_molecule()
{
  //double symtol = 1e-4;
  //mol_->set_point_group(mol_->highest_point_group(symtol), symtol*10.0);
}

void
MPQCIn::add_atom(char *sym, char *xs, char *ys, char *zs)
{
  int Z = mol_->atominfo()->string_to_Z(sym, 0);
  if (Z == 0) yerror2("bad element", sym);
  free(sym);

  char *xse;
  double x = strtod(xs,&xse);
  if (xse == xs) yerror2("bad x coordinate", xs);
  free(xs);

  char *yse;
  double y = strtod(ys,&yse);
  if (yse == ys) yerror2("bad y coordinate", ys);
  free(ys);

  char *zse;
  double z = strtod(zs,&zse);
  if (zse == zs) yerror2("bad z coordinate", zs);
  free(zs);

  mol_->add_atom(Z, x, y, z, 0, 0, atom_charge_.set(), atom_charge_.val());
  atom_charge_.reset(0);
}

void
MPQCIn::set_charge(char *cs)
{
  char *cse;
  int c = strtol(cs,&cse,10);
  if (cse == cs) yerror2("bad charge", cs);
  charge_ = c;
  free(cs);
}

void
MPQCIn::set_atom_charge(char *cs)
{
  char *cse;
  int c = strtol(cs,&cse,10);
  if (cse == cs) yerror2("bad atom charge", cs);
  atom_charge_ = c;
  free(cs);
}

void
MPQCIn::set_method(char *m)
{
  method_ = m;
}

void
MPQCIn::set_method_xc(char *m)
{
  method_xc_ = m;
}

void
MPQCIn::set_method_grid(char *m)
{
  method_grid_ = m;
}

void
MPQCIn::set_molecule_bohr(int i)
{
  molecule_bohr_ = i;
}

void
MPQCIn::set_basis(char *b)
{
  basis_ = b;
}

void
MPQCIn::set_auxbasis(char *b)
{
  auxbasis_ = b;
}

void
MPQCIn::set_symmetry(char *s)
{
  symmetry_ = s;
  if (strcmp(s,"auto")) {
      Ref p = new PointGroup(s);
      nirrep_ = p->char_table().nirrep();
    }
}

void
MPQCIn::set_memory(char *s)
{
  memory_ = s;
}

void
MPQCIn::set_multiplicity(char *ms)
{
  char *mse;
  int m = strtol(ms,&mse,10);
  if (mse == ms || m <= 0) yerror2("bad multiplicity", ms);
  mult_ = m;
  free(ms);
}

void
MPQCIn::set_optimize(int i)
{
  optimize_ = i;
}

void
MPQCIn::set_gradient(int i)
{
  gradient_ = i;
}

void
MPQCIn::set_frequencies(int i)
{
  frequencies_ = i;
}

void
MPQCIn::set_restart(int i)
{
  restart_ = i;
}

void
MPQCIn::set_checkpoint(int i)
{
  checkpoint_ = i;
}

void
MPQCIn::set_redund_coor(int i)
{
  redund_coor_ = i;
}

void
MPQCIn::set_opt_type(int i)
{
  opt_type_ = i;
}

void
MPQCIn::set_docc(std::vector *a)
{
  docc_ = a;
}

void
MPQCIn::set_socc(std::vector *a)
{
  socc_ = a;
}

void
MPQCIn::set_alpha(std::vector *a)
{
  alpha_ = a;
}

void
MPQCIn::set_beta(std::vector *a)
{
  beta_ = a;
}

void
MPQCIn::set_frozen_docc(std::vector *a)
{
  frozen_docc_ = a;
}

void
MPQCIn::set_frozen_uocc(std::vector *a)
{
  frozen_uocc_ = a;
}

void
MPQCIn::set_method_absmethod(const char *m)
{
  method_absmethod_ = m;
}

void
MPQCIn::set_method_ebc(const char *m)
{
  method_ebc_ = m;
}

void
MPQCIn::set_method_gbc(const char *m)
{
  method_gbc_ = m;
}

std::vector *
MPQCIn::make_nnivec(std::vector *a, char *ms)
{
  if (ms == 0) return new std::vector;

  char *mse;
  int m = strtol(ms,&mse,10);
  if (mse == ms || m < 0) yerror2("bad positive integer", ms);
  free(ms);

  if (a == 0) a = new std::vector;
  a->push_back(m);
  return a;
}

int
MPQCIn::check_string(const char *s)
{
  checking_ = 1;
#ifdef HAVE_SSTREAM
  istringstream in(s);
#else
  istrstream in(s);
#endif
  lexer_->switch_streams(&in, &ExEnv::outn());
  int token;
  while ((token = ylex())) {
      if (token == T_OO_INPUT_KEYWORD) return 0;
    }
  checking_ = 0;
  return 1;
}

char *
MPQCIn::parse_string(const char *s)
{
  // read in easy input
#ifdef HAVE_SSTREAM
  istringstream in(s);
#else
  istrstream in(s);
#endif
  lexer_->switch_streams(&in, &ExEnv::outn());
  yparse();

  // form the oo input
#ifdef HAVE_SSTREAM
  ostringstream ostrs;
#else
  ostrstream ostrs;
#endif
  SCFormIO::init_ostream(ostrs);
  ostrs << decindent;
  if (mol_.null()) error("no molecule given");
  if (symmetry_.set() && strcmp(symmetry_.val(),"auto") != 0) {
      mol_->symmetrize(new PointGroup(symmetry_.val()));
    }
  ostrs << indent << "molecule: (" << endl;
  ostrs << incindent;
  ostrs << indent << "symmetry = "
        << (symmetry_.set()?symmetry_.val():"auto") << endl;
  ostrs << indent << "unit = \""
        << (molecule_bohr_.val()?"bohr":"angstrom")
        << "\"" << endl;
  mol_->print_parsedkeyval(ostrs, 0, 0, 0);
  ostrs << decindent;
  ostrs << indent << ")" << endl;
  write_basis_object(ostrs, "basis", basis_.val());
  ostrs << indent << "mpqc: (" << endl;
  ostrs << incindent;
  ostrs << indent << "do_gradient = " << gradient_.val() << endl;
  ostrs << indent << "optimize = " << optimize_.val() << endl;
  ostrs << indent << "restart = " << restart_.val() << endl;
  ostrs << indent << "checkpoint = " << checkpoint_.val() << endl;
  ostrs << indent << "savestate = " << checkpoint_.val() << endl;
  bool need_cints = false;
  write_energy_object(ostrs, "mole", method_.val(), 0, optimize_.val(),
                      need_cints);
  if (need_cints)
      ostrs << indent << "integrals: ()" << std::endl;
  if (optimize_.val()) {
      const char *coortype = "SymmMolecularCoor";
      if (opt_type_.val() == T_CARTESIAN) coortype = "CartMolecularCoor";
      else if (redund_coor_.val()) coortype = "RedundMolecularCoor";
      ostrs << indent << "coor<" << coortype << ">: (" << endl;
      ostrs << indent << "  molecule = $:molecule" << endl;
      if (opt_type_.val() == T_INTERNAL) {
          ostrs << indent << "  generator: (" << endl;
          ostrs << indent << "    molecule = $:molecule" << endl;
          ostrs << indent << "  )" << endl;
        }
      ostrs << indent << ")" << endl;
      ostrs << indent << "opt: (" << endl;
      ostrs << indent << "  function = $:mpqc:mole" << endl;
      ostrs << indent << "  update: ()" << endl;
      ostrs << indent << "  convergence: (" << endl;
      ostrs << indent << "    cartesian = yes" << endl;
      ostrs << indent << "    energy = $:mpqc:mole" << endl;
      ostrs << indent << "  )" << endl;
      ostrs << indent << ")" << endl;
    }

  if (frequencies_.val()) {
      ostrs << indent << "freq: (" << endl;
      ostrs << indent << "  molecule = $:molecule" << endl;
      ostrs << indent << ")" << endl;
    }

  ostrs << decindent;
  ostrs << indent << ")" << endl;
  ostrs << ends;

#ifdef HAVE_SSTREAM
  int n = 1 + strlen(ostrs.str().c_str());
  char *in_char_array = strcpy(new char[n],ostrs.str().c_str());
#else
  char *in_char_array = ostrs.str();
#endif
  return in_char_array;
}

void
MPQCIn::write_vector(ostream &ostrs,
                     const char *keyvalname,
                     const char *name, MPQCInDatum *>&vec,
                     int require_nirrep)
{
  if (vec.set()) {
      ostrs << indent << keyvalname << " = ";
      if (!require_nirrep && vec.val()->size() == 1) {
          ostrs << (*vec.val())[0] << endl;
        }
      else if (nirrep_ && vec.val()->size() == nirrep_) {
          ostrs << "[";
              for (int i=0; inuclear_charge()+1e-6) - charge_.val();
  if (nelectron < 0) {
      error("charge is impossibly large");
    }
  if (nelectron%2 == 0 && mult_.val()%2 == 0
      ||nelectron%2 == 1 && mult_.val()%2 == 1) {
      error("given multiplicity is not possible");
    }

  const char *method_object = 0;
  const char *reference_method = 0;
  const char *guess_method = method;
  const char *auxbasis_key = 0;
  int dft = 0;
  int uscf = 0;
  ostringstream o_extra;
  SCFormIO::init_ostream(o_extra);
  o_extra << incindent;
  if (method) {
      // Hartree-Fock methods
      if (!strcmp(method, "HF")) {
          if (mult_.val() == 1) method_object = "CLHF";
          else { uscf = 1; method_object = "UHF"; }
        }
      else if (!strcmp(method, "RHF")) {
          if (mult_.val() == 1) method_object = "CLHF";
          else method_object = "HSOSHF";
        }
      else if (!strcmp(method, "UHF")) {
          method_object = "UHF";
          uscf = 1;
        }
      // Density Functional Methods
      else if (!strcmp(method, "KS")) {
          guess_method = "HF";
          if (mult_.val() == 1) method_object = "CLKS";
          else { uscf = 1; method_object = "UKS"; }
          dft = 1;
        }
      else if (!strcmp(method, "RKS")) {
          guess_method = "RHF";
          if (mult_.val() == 1) method_object = "CLKS";
          else method_object = "HSOSKS";
          dft = 1;
        }
      else if (!strcmp(method, "UKS")) {
          guess_method = "UHF";
          method_object = "UKS";
          dft = 1;
          uscf = 1;
        }
      // Perturbation Theory
      else if (!strcmp(method, "MP2")) {
          guess_method = 0;
          method_object = "MBPT2";
          reference_method = "HF";
          if (mult_.val() != 1) {
              error("MP2 can only be used with multiplicity 1: try ZAPT2");
            }
        }
      // Perturbation Theory
      else if (!strcmp(method, "MP2-R12/A")) {
          need_cints = true;
          auxbasis_key = "aux_basis";
          guess_method = 0;
          method_object = "MBPT2_R12";
          reference_method = "HF";
          o_extra << indent << "stdapprox = \"A\"" << endl;
          if (method_absmethod_.val() != 0)
              o_extra << indent
                      << "abs_method = " << method_absmethod_.val() << endl;
          if (method_ebc_.val() != 0)
              o_extra << indent
                      << "ebc = " << method_ebc_.val() << endl;
          if (method_gbc_.val() != 0)
              o_extra << indent
                      << "gbc = " << method_gbc_.val() << endl;
          if (mult_.val() != 1) {
              error("MP2-R12 can only be used with multiplicity 1");
            }
        }
      // Perturbation Theory
      else if (!strcmp(method, "MP2-R12/A'")) {
          need_cints = true;
          auxbasis_key = "aux_basis";
          guess_method = 0;
          method_object = "MBPT2_R12";
          reference_method = "HF";
          o_extra << indent << "stdapprox = \"A'\"" << endl;
          if (method_absmethod_.val() != 0)
              o_extra << indent
                      << "abs_method = " << method_absmethod_.val() << endl;
          if (method_ebc_.val() != 0)
              o_extra << indent
                      << "ebc = " << method_ebc_.val() << endl;
          if (method_gbc_.val() != 0)
              o_extra << indent
                      << "gbc = " << method_gbc_.val() << endl;
          if (mult_.val() != 1) {
              error("MP2-R12 can only be used with multiplicity 1");
            }
        }
      else if (!strcmp(method, "ZAPT2")) {
          guess_method = 0;
          method_object = "MBPT2";
          reference_method = "RHF";
          if (mult_.val() == 1) {
              error("ZAPT2 can only be used with multiplicity != 1: try MP2");
            }
          if (optimize_.val() || gradient_.val() || frequencies_.val()) {
              error("cannot do a gradient or optimization with ZAPT2");
            }
        }
      else error2("invalid method: ", method);
    }
  else error("no method given");
  ostrs << indent << keyword << "<" << method_object << ">: (" << endl;
  ostrs << incindent;
  ostrs << o_extra.str();
  if (auxbasis_key
      && auxbasis_.val() != 0
      && strcmp(auxbasis_.val(),basis_.val()) != 0) write_basis_object(ostrs, auxbasis_key, auxbasis_.val());
  if (need_cints) ostrs << indent << "integrals: ()" << endl;
  ostrs << indent << "total_charge = " << charge_.val() << endl;
  ostrs << indent << "multiplicity = " << mult_.val() << endl;
  ostrs << indent << "molecule = $:molecule" << endl;
  if (memory_.val()) ostrs << indent << "memory = " << memory_.val() << endl;
  if (!strcmp(keyword, "mole") && !reference_method) {
      ostrs << indent << "print_npa = 1" << endl;
    }
  if (reference_method) {
      write_vector(ostrs, "nfzc", "frozen_docc", frozen_docc_, 0);
      write_vector(ostrs, "nfzv", "frozen_uocc", frozen_uocc_, 0);
    }
  else {
      if (uscf && (docc_.set() || socc_.set())) {
          error("cannot set docc or socc for unrestricted methods"
                " (use alpha and beta)");
        }
      else if (uscf) {
          write_vector(ostrs, "alpha", "alpha", alpha_, 1);
          write_vector(ostrs, "beta", "beta", beta_, 1);
        }
      else if (alpha_.set() || beta_.set()) {
          error("cannot set alpha or beta for restricted methods"
                " (use docc and socc)");
        }
      else {
          write_vector(ostrs, "docc", "docc", docc_, 1);
          write_vector(ostrs, "socc", "socc", socc_, 1);
        }
    }
  if (coor) ostrs << indent << "coor = $:mpqc:coor" << endl;
  if (basis) {
      write_basis_object(ostrs, "basis", basis);
    }
  else {
      ostrs << indent << "basis = $:basis" << endl;
    }
  if (dft) {
      if (method_xc_.set()) {
          ostrs << indent << "functional: ( name = \""
                << method_xc_.val()
                << "\" )" << endl;
        }
      else error("no exchange-correlation functional given");
      if (method_grid_.set()) {
          ostrs << indent << "integrator: ( grid = \""
                << method_grid_.val()
                << "\" )" << endl;
        }
    }
  if (dft || (!(basis
                && !strncmp("STO",basis,3))
              && !(basis
                   && !strncmp("DZ",basis,2))
              && strncmp("STO",basis_.val(),3)
              && guess_method)) {
      if (frequencies_.val()) {
          ostrs << indent << "keep_guess_wavefunction = 1" << endl;;
        }
      const char *guess_basis;
      if (need_cints) guess_basis = "DZ (Dunning)";
      else guess_basis = "STO-3G";
      write_energy_object(ostrs, "guess_wavefunction",
                          guess_method, guess_basis, 0, need_cints);
    }
  if (reference_method) {
      ostrs << indent << "nfzc = auto" << endl;;
      write_energy_object(ostrs, "reference",
                          reference_method, 0, 0, need_cints);
    }
  ostrs << decindent;
  ostrs << indent << ")" << endl;
}

void
MPQCIn::write_basis_object(ostream &ostrs,
                           const char *keyword,
                           const char *basis)
{
  if (!basis) error("no basis given");
  ostrs << indent << keyword << ": (" << endl;
  ostrs << incindent;
  ostrs << indent << "molecule = $:molecule" << endl;
  ostrs << indent << "name = \"" << basis << "\"" << endl;
  ostrs << decindent;
  ostrs << indent << ")" << endl;
}
mpqc-2.3.1/src/bin/mpqc/mpqcin.h0000644001335200001440000000720110216617313015771 0ustar  cljanssusers
#ifndef _mpqcin_h
#define _mpqcin_h

#include 
#include 

#include 
#include 

class MPQCInFlexLexer;

namespace sc {

class IPV2;

template 
class MPQCInDatum {
    int set_;
    T val_;
  public:
    MPQCInDatum(const T&v): val_(v), set_(0) {}
    const T &operator =(const T&v) { set_ = 1; val_ = v; return val_; }
    void reset(const T &val) { set_ = 0; val_ = val; }
    int set() const { return set_; }
    T val() const { return val_; }
};

class MPQCIn {
    MPQCInFlexLexer *lexer_;
    Ref mol_;
    MPQCInDatum gradient_;
    MPQCInDatum frequencies_;
    MPQCInDatum optimize_;
    MPQCInDatum mult_;
    MPQCInDatum redund_coor_;
    MPQCInDatum opt_type_;
    MPQCInDatum restart_;
    MPQCInDatum checkpoint_;
    MPQCInDatum charge_;
    MPQCInDatum atom_charge_;
    MPQCInDatum molecule_bohr_;
    MPQCInDatum basis_;
    MPQCInDatum auxbasis_;
    MPQCInDatum method_;
    MPQCInDatum method_xc_;
    MPQCInDatum method_grid_;
    MPQCInDatum symmetry_;
    MPQCInDatum memory_;
    MPQCInDatum *> alpha_;
    MPQCInDatum *> beta_;
    MPQCInDatum *> docc_;
    MPQCInDatum *> socc_;
    MPQCInDatum *> frozen_docc_;
    MPQCInDatum *> frozen_uocc_;
    MPQCInDatum method_ebc_;
    MPQCInDatum method_gbc_;
    MPQCInDatum method_absmethod_;

    int nirrep_;

    void write_energy_object(std::ostream&, const char *keyword,
                             const char *method,
                             const char *basis, int coor,
                             bool &need_cints);
    void write_basis_object(std::ostream&, const char *keyword,
                            const char *basis);
    void write_vector(std::ostream &ostrs,
                      const char *keyvalname,
                      const char *name,
                      MPQCInDatum *>&vec,
                      int require_nirrep);

    static int checking_;
  public:
    MPQCIn();
    ~MPQCIn();

    char *parse_string(const char *s);
    int check_string(const char *s);

    int ylex();
    int yparse();
    void error(const char* s);
    void error2(const char* s, const char* s2);
    void yerror(const char* s);
    void yerror2(const char* s, const char *);

    void begin_molecule();
    void end_molecule();
    void add_atom(char *, char *, char *, char *);
    void set_charge(char *);
    void set_method(char *);
    void set_basis(char *);
    void set_auxbasis(char *);
    void set_multiplicity(char *);
    void set_memory(char *);
    void set_optimize(int);
    void set_opt_type(int);
    void set_atom_charge(char *);
    void set_molecule_unit(char *);
    void set_method_xc(char *);
    void set_method_grid(char *);
    void set_symmetry(char *);
    void set_redund_coor(int);
    void set_gradient(int);
    void set_frequencies(int);
    void set_restart(int);
    void set_checkpoint(int);
    void set_molecule_bohr(int);
    void set_docc(std::vector *);
    void set_socc(std::vector *);
    void set_alpha(std::vector *);
    void set_beta(std::vector *);
    void set_frozen_docc(std::vector *);
    void set_frozen_uocc(std::vector *);
    std::vector *make_nnivec(std::vector *, char *);
    void set_method_absmethod(const char *);
    void set_method_ebc(const char *);
    void set_method_gbc(const char *);

    static int checking() { return checking_; }
};

}

#endif
mpqc-2.3.1/src/bin/mpqc/mpqcinp.dox0000644001335200001440000000111210161342717016511 0ustar  cljanssusers
/** \page mpqcinp MPQC Input

   MPQC supports two input formats.  The primary input is an object
oriented format which gives users access to all of MPQC's options.  The
second format allows access to a subset of MPQC's capabilities, but is more
intuitive and easier to learn.  New users are advised to start with the
simplified format.  MPQC can be used to convert the simplified format to
the full object-oriented format with the -i option.

   Each of these input formats is described in the following two chapters:


    
  
  •  \ref mpqcsimp
  
  •  \ref mpqcoo



*/

mpqc-2.3.1/src/bin/mpqc/mpqclic.dox0000644001335200001440000000042307333615132016477 0ustar  cljanssusers/** \page mpqclic MPQC License

MPQC is open-source software; you can redistribute it and/or modify it
under the terms of the GNU General Public License as published by the Free
Software Foundation; either version 2 of the License, or (at your option)
any later version.

*/
mpqc-2.3.1/src/bin/mpqc/mpqcoo.dox0000644001335200001440000011417310277731156016363 0ustar  cljanssusers
/** \page mpqcoo Object-Oriented Input

MPQC is an object-oriented program that directly allows the user to
specify objects that MPQC then manipulates to obtain energies,
properties, etc.  This makes the input very flexible, but very complex.
However, most calculations should be quite similar to the one of the
examples given later in this chapter.  The best way to get started is to
use one of the example input files and modify it to meet your needs.

The object-oriented input format is described in the following
sections:


    
 
  •  \ref mpqcooover
 
  •  \ref mpqcoowalk
 
  •  \ref mpqcoosamp



\section mpqcooover Overview of the Object-Oriented Input

MPQC starts off by creating a ParsedKeyVal object that parses the
input file specified on the command line.  The format of the input file
is documented in the KeyVal documentation\if html (see \ref keyval)\endif.  It is basically a free
format input that associates keywords and logical groupings of keywords
with values.  The values can be scalars, arrays, or objects.

The keywords recognized by MPQC begin with the mpqc prefix.  That is, they
must be nested between an mpqc:( and a ).  Alternately,
each keyword can be individually prefixed by mpqc:.  The primary
keywords are given below.  Some of the keywords specify objects, in which
case the object will require more ParsedKeyVal input.  These objects are
created from the input by using their ParsedKeyVal constructors.  These
constructors are documented with the source code documentation for the
class.





mole
 This is the most important keyword for MPQC.  It
        specifies the MolecularEnergy object.  This is an object that knows
        how to compute the energy of a molecule.  The specializations of
        MolecularEnergy that are most commonly used are CLKS, HSOSKS, UKS,
        CLHF, HSOSHF, UHF, and MBPT2.


opt
 This keyword must be specified for optimizations.  It
        specifies an Optimize object.  Usually, QNewtonOpt is best for
        finding minima and EFCOpt is best for transition states.


freq
 This keyword must be specified to compute
        frequencies.  It specifies a MolecularFrequencies object.


thread
 This specifies an object of type ThreadGrp that can
        be used to advantage on shared-memory multiprocessor machines for
        certain types of calculations.  This keyword can be overridden by
        giving the ThreadGrp in the environment or command line.  See the
        section on running MPQC for more information.


integrals
 This specifies an object of type Integral that
        will be used as the default integral evaluator.  If MP2-R12 is
        used, then this should be set to use IntegralCints with a line
        like integrals: ().


checkpoint 
 
 The value of this keyword is boolean.

        
    

        
  • true and optimization is to be performed 
    

        opt object will be checkpointed after each iteration.
        The checkpoint file suffix is ".ckpt".

        
  • true and optimization is not performed 
    

        mole object will be checkpointed at intermediate points.
        The manner in which
        mole will be checkpointed depends on its particular type.
        The checkpoint file suffix is usually ".wfn", however
        in general it will depend on the particular specialization of
        MolecularEnergy.

        


        The default is to not checkpoint.
        



checkpoint_freq
 This specifies how often to checkpoint
        certain MolecularEnergy specializations which compute iteratively.
        Currently, mole objects of SCF type can use this keyword.
        The default is 1, which means to checkpoint after every iteration.


savestate
 The value of this keyword is boolean.  If true,
        then the states of the Optimize and MolecularEnergy objects will be
        saved after the calculation completes.  The output file suffixes are
        ".ckpt" and ".wfn", respectively.  The default is to save state.


restart
 The value of this keyword is boolean.  If true,
        mpqc will attempt to restart the calculation.  If the checkpoint
        file is not found, the calculation will continue as if the value
        were false. The default is true.


restart_file
 This gives the name of a file from which
        restart information is read. If the file name ends with ".wfn"
        then MPQC will try to restore a MolecularEnergy object from it
        and query for the opt object in the input file.
        If the file name ends with ".ckpt" MPQC will try to restore an Optimize
        object from this file. The default file
        name is formed by appending ".ckpt" to the input file name
        with the extension removed.


do_energy
 The value of this keyword is boolean.  If true a
        single point energy calculation will be done for the
        MolecularEnergy object given with the mole keyword.  The default is
        true.


do_gradient
 The value of this keyword is boolean.  If true
        a single point gradient calculation will be done for the
        MolecularEnergy object given with the mole keyword.  The default is
        false.


do_cca
 The value of this keywork is boolean.  If true
        the cca embedded framework will be initialized.  The default is 
        false.


cca_path
 The value of this keyword is a string that provides
        a colon-separated list of directories in which CCA component libraries 
        may be found.


cca_load
 The value of this keyword is a string that provides 
        a colon-separated list of sidl class names for CCA components which 
        will be instantiated from the libraries found in the path given by 
        cca_path.


optimize
 The value of this keyword is boolean.  If true
        and the opt keyword was set to a valid value, then an optimization
        will be performed.  The default is true.


write_pdb
 The value of this keyword is boolean.  If true a
        PDB file with the molecular coordinates will be written.


filename
 The value of this keyword is a string that gives
        a name from which checkpoint and other filenames are constructed.
        The default is the basename of the input file.


print_timings
 If this is true, timing information is
        printed at the end of the run.  The default is true.




There are also some utility keywords that tell mpqc some technical
details about how to do the calculation:



debug
 This optional keyword gives a Debugger
        object which can be used to help find the problem
        if MPQC encounters a catastrophic error.

matrixkit

        This optional keyword gives a SCMatrixKit specialization
        which is used to produce matrices of the desired type.
        The default is a ReplSCMatrixKit which replicates
        matrices on all of the nodes.  Other choices are not thoroughly
        tested.



\section mpqcoowalk A Walk-Through of an Object-Oriented Input File

This example input does a Hartree-Fock calculation on water.
Following is the entire input, followed by a breakdown with
descriptions.


\% This input does a Hartree-Fock calculation on water.
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.37000000 ]
    H     [     0.78000000     0.00000000    -0.18000000 ]
    H     [    -0.78000000     0.00000000    -0.18000000 ]
  }
)
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  mole: (
    molecule = $:molecule
    basis = $:basis
  )
)





We start with a descriptive comment.  Comments begin with a %.
Everything from the % to the end of the line is ignored.


\% This input does a Hartree-Fock calculation on water.





Now lets set up a Molecule object.  The name of the object comes first, it
is molecule.  Then, in angle brackets, comes the type of the
molecule, which is the class Molecule.  The keyword and class name are
followed by a : and then several pieces of input grouped between a
pair of matching parentheses.  These parentheses contain the information
that will be given to Molecule KeyVal constructor.


molecule: (





The point group of the molecule is needed.  This is done by assigning
symmetry to a case insensitive Schoenflies symbol that is used to
initialize a PointGroup object.  An Abelian point group should be used.


  symmetry = C2V





The default unit for the Cartesian coordinates is Bohr.  You can
specify other units by assigned unit to a string that will be
used to initialize a Units object.


  unit = angstrom





Finally, the atoms and coordinates are given.  This can be given in the
shorthand table syntax shown below.  The headings of the table are the
keywords between the first pair of brackets.  These are followed by an =
and another pair of brackets that contain the data.  The first datum is
assigned to the first element of the array that corresponds to the first
heading, atom.  The second datum is assigned to the first element of the
array associated with the second heading, geometry, and so on.  Here the
second datum is actually a vector: the x, y and z coordinates of the first
atom.


  { atoms                       geometry                   } = {
    O     [     0.00000000     0.00000000     0.37000000 ]
    H     [     0.78000000     0.00000000    -0.18000000 ]
    H     [    -0.78000000     0.00000000    -0.18000000 ]
  }
)





Next, a basis set object is given.


basis: (
  name = "STO-3G"
  molecule = $:molecule
)





Now we will give the main body of input.  All the subsequent
keywords will be grouped in the mpqc section of the input
(that is, each keyword will be prefixed with mpqc:).


mpqc: (





Next we give the mole keyword which provides a specialization of
the MolecularEnergy class.  In this case we will do a closed-shell
Hartree-Fock calculation.  That is done with an object of type CLHF.  The
keywords that CLHF accepts are given with the documentation for the CLHF
class, usually in the description of the const RefKeyVal&
constructor for the class.  Also with the CLHF documentation is a list of
parent classes.  Each of the parent classes may also have input.  This
input is included with the rest of the input for the child class.


  mole: (





The next line specifies the molecule to be used.  There are two things to
note, first that this is actually a reference to complete molecule
specification elsewhere in the input file.  The $ indicates that this is
a reference and the keyword following the $ is the actual location of the
molecule.  The : in front of the keyword means that the keyword is not
relative to the current location in the input, but rather relative to the
root of the tree of keywords.  Thus, this line grabs the molecule that was
specified above.  The molecule object could have been placed here, but
frequently it is necessary that several objects refer to the exact same
object and this can only be done using references.

The second point is that if you look at the documentation for CLHF,
you will see that it doesn't read molecule keyword.  However, if you
follow its parent classes up to MolecularEnergy, you'll find that
molecule is indeed read.


    molecule = $:molecule





Just as we gave molecule, specify the basis set with the basis keyword
as follows:


    basis = $:basis





Now we close off the parentheses we opened above and we are finished.


  )
)





\section mpqcoosamp Sample Object-Oriented Input Files

The easiest way to get started with mpqc is to start with one of sample
inputs that most nearly matches your problem.  The
src/bin/mpqc/samples contains all of the sample inputs below:


    
  
  •  \ref mpqcoosamphf
  
  •  \ref mpqcoosampmp2
  
  •  \ref mpqcoosampmp2r12
  
  •  \ref mpqcoosamphfopt
  
  •  \ref mpqcoosamphessopt
  
  •  \ref mpqcoosampoptnewt
  
  •  \ref mpqcoosamphffreq
  
  •  \ref mpqcoosampcoor
  
  •  \ref mpqcoosamphb
  
  •  \ref mpqcoosampfixopt
  
  •  \ref mpqcoosampts
  
  •  \ref mpqcoosamptshess
  
  •  \ref mpqcoosamphfckpt
  
  •  \ref mpqcoosampmp2r12ckpt
  
  •  \ref mpqcoosamphfgradfromwfn
  
  •  \ref mpqcoosampmp2usinghfwfn
  
  •  \ref mpqcoosamphfusingcca



\subsection mpqcoosamphf Hartree-Fock Energy

The following input will compute the Hartree-Fock energy of water.


\% emacs should use -*- KeyVal -*- mode
\% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.37000000 ]
    H     [     0.78000000     0.00000000    -0.18000000 ]
    H     [    -0.78000000     0.00000000    -0.18000000 ]
  }
)
\% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  \% method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
  )
)





\subsection mpqcoosampmp2 MP2 Energy

The following input will compute the MP2 energy of water.


\% emacs should use -*- KeyVal -*- mode
\% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.37000000 ]
    H     [     0.78000000     0.00000000    -0.18000000 ]
    H     [    -0.78000000     0.00000000    -0.18000000 ]
  }
)
\% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  \% method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    \% reference wavefunction
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)





\subsection mpqcoosampmp2r12 MP2-R12 energy

The following will compute the MP2-R12 energy of water in standard approximation A'
(MP2-R12/A').


\% emacs should use -*- KeyVal -*- mode
\% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.37000000 ]
    H     [     0.78000000     0.00000000    -0.18000000 ]
    H     [    -0.78000000     0.00000000    -0.18000000 ]
  }
)
\% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
\% auxiliary basis set specification
abasis: (
  name = "aug-cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  \% method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    aux_basis = $:abasis
    stdapprox = "A'"
    nfzc = 1
    memory = 16000000
    integrals:()
    \% reference wavefunction
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
      integrals:()
    )
  )
)





\subsection mpqcoosamphfopt Hartree-Fock Optimization

The following input will optimize the geometry of water using
the quasi-Newton method.


\% emacs should use -*- KeyVal -*- mode
\% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.37000000 ]
    H     [     0.78000000     0.00000000    -0.18000000 ]
    H     [    -0.78000000     0.00000000    -0.18000000 ]
  }
)
\% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  \% molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  \% method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 16000000
  )
  \% optimizer object for the molecular geometry
  opt: (
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)





\subsection mpqcoosamphessopt Optimization with a Computed Guess Hessian

The following input will optimize the geometry of water using
the quasi-Newton method.  The guess Hessian will be computed
at a lower level of theory.


\% emacs should use -*- KeyVal -*- mode
\% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.37000000 ]
    H     [     0.78000000     0.00000000    -0.18000000 ]
    H     [    -0.78000000     0.00000000    -0.18000000 ]
  }
)
\% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  \% molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  \% method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 16000000
    guess_hessian: (
      molecule = $:molecule
      only_totally_symmetric = yes
      eliminate_cubic_terms = no
      checkpoint = no
      energy: (
        molecule = $:molecule
        memory = 16000000
        basis: (
          name = "3-21G"
          molecule = $:molecule
        )
      )
    )
  )
  \% optimizer object for the molecular geometry
  opt: (
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)





\subsection mpqcoosampoptnewt Optimization Using Newton's Method

The following input will optimize the geometry of water using the Newton's
method.  The Hessian will be computed at each step in the optimization.
However, Hessian recomputation is usually not worth the cost; try using the
computed Hessian as a guess Hessian for a quasi-Newton method before
resorting to a Newton optimization.


\% Emacs should use -*- KeyVal -*- mode
\% molecule specification
molecule: (
  symmetry = c2v
  unit = angstrom
  { atoms geometry } = {
     O     [     0.00000000     0.00000000     0.36937294 ]
     H     [     0.78397590     0.00000000    -0.18468647 ]
     H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
\% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  \% molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = no
  do_gradient = no
  \% method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    coor = $..:coor
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 16000000
    )
    hessian: (
      only_totally_symmetric = yes
      eliminate_cubic_terms = no
      checkpoint = no
    )
  )
  optimize = yes
  \% optimizer object for the molecular geometry
  opt: (
    print_hessian = yes
    max_iterations = 20
    function = $..:mole
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)





\subsection mpqcoosamphffreq Hartree-Fock Frequencies

The following input will compute Hartree-Fock frequencies by finite
displacements.  A thermodynamic analysis will also be
performed.  If optimization input is also provided, then the
optimization will be run first, then the frequencies.


\% emacs should use -*- KeyVal -*- mode
\% molecule specification
molecule: (
  symmetry = C1
  { atoms geometry } = {
    O     [  0.0000000000    0.0000000000    0.8072934188 ]
    H     [  1.4325589285    0.0000000000   -0.3941980761 ]
    H     [ -1.4325589285    0.0000000000   -0.3941980761 ]
  }
)
\% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  \% method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
  )
\% vibrational frequency input
  freq: (
    molecule = $:molecule
  )
)





\subsection mpqcoosampcoor Giving Coordinates and a Guess Hessian

The following example shows several features that are really independent.
The variable coordinates are explicitly given, rather than generated
automatically.  This is especially useful when a guess Hessian is to be
provided, as it is here.  This Hessian, as given by the user, is not
complete and the QNewtonOpt object will fill in the missing
values using a guess the Hessian provided by the MolecularEnergy
object.  Also, fixed coordinates are given in this sample input.


\% emacs should use -*- KeyVal -*- mode
\% molecule specification
molecule: (
  symmetry = C1
  { atoms geometry } = {
      H    [ 0.088    2.006    1.438 ]
      O    [ 0.123    3.193    0.000 ]
      H    [ 0.088    2.006   -1.438 ]
      O    [ 4.502    5.955   -0.000 ]
      H    [ 2.917    4.963   -0.000 ]
      H    [ 3.812    7.691   -0.000 ]
  }
)
\% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  \% method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 16000000
  )
  \% molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
      extra_bonds = [ 2 5 ]
    )
    \% use these instead of generated coordinates
    variable: [
      \:( atoms = [ 2 5 ] )
      \:( atoms = [ 2 5 4 ] )
      \: ( atoms = [ 5 2 1 3 ] )
      \: (
        coor: [
          \:( atoms = [ 1 2 ] )
          \:( atoms = [ 2 3 ] )
          ]
        coef = [ 1.0 1.0 ]
        )
      \: (
        coor: [
          \:( atoms = [ 4 5 ] )
          \:( atoms = [ 4 6 ] )
          ]
        coef = [ 1.0 1.0 ]
        )
      \:( atoms = [ 1 2 3 ] )
      \:( atoms = [ 5 4 6 ] )
    ]
    \% these are fixed by symmetry anyway,
    fixed: [
      \: (
        coor: [
          \:( atoms = [ 1 2 ] )
          \:( atoms = [ 2 3 ] )
          ]
        coef = [ 1.0 -1.0 ]
        )
      \: (
        coor: [
          \:( atoms = [ 4 5 ] )
          \:( atoms = [ 4 6 ] )
          ]
        coef = [ 1.0 -1.0 ]
        )
      \:( atoms = [ 2 5 4 6] )
      \:( atoms = [ 3 2 6 4 ] )
      \:( atoms = [ 1 2 6 4 ] )
    ]
  )
  \% optimizer object for the molecular geometry
  opt: (
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
    \% give a partial guess hessian in internal coordinates
    \% the missing elements will be filled in automatically
    hessian = [
        [  0.0109261670 ]
        [ -0.0004214845    0.0102746106  ]
        [ -0.0008600592    0.0030051330    0.0043149957 ]
        [  0.0             0.0             0.0          ]
        [  0.0             0.0             0.0          ]
        [  0.0             0.0             0.0          ]
        [  0.0             0.0             0.0          ]
     ]
  )
)





\subsection mpqcoosamphb Optimization with a Hydrogen Bond

The automatic internal coordinate generator will fail if it cannot find
enough redundant internal coordinates.  In this case, the internal
coordinate generator must be explicitly created in the input and given
extra connectivity information, as is shown below.


\% emacs should use -*- KeyVal -*- mode
\% molecule specification
molecule: (
  symmetry = C1
  { atoms geometry } = {
      H    [ 0.088    2.006    1.438 ]
      O    [ 0.123    3.193    0.000 ]
      H    [ 0.088    2.006   -1.438 ]
      O    [ 4.502    5.955   -0.000 ]
      H    [ 2.917    4.963   -0.000 ]
      H    [ 3.812    7.691   -0.000 ]
  }
)
\% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  \% method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 16000000
  )
  \% molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    \% give an internal coordinate generator that knows about the
    \% hydrogen bond between atoms 2 and 5
    generator: (
      molecule = $:molecule
      extra_bonds = [ 2 5 ]
    )
  )
  \% optimizer object for the molecular geometry
  opt: (
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)





\subsection mpqcoosampfixopt Fixed Coordinate Optimization

 This example shows how to selectively fix internal coordinates in an
optimization.  Any number of linearly independent coordinates can be given.
These coordinates must remain linearly independent throughout the
optimization, a condition that might not hold since the coordinates can be
nonlinear.

 By default, the initial fixed coordinates' values are taken from the
cartesian geometry given by the Molecule object; however, the
molecule will be displaced to the internal coordinate values given with the
fixed internal coordinates if have_fixed_values keyword is set to
true, as shown in this example.  In this case, the initial cartesian
geometry should be reasonably close to the desired initial geometry and all
of the variable coordinates will be frozen to their original values during
the initial displacement.


\% emacs should use -*- KeyVal -*- mode
\% molecule specification
molecule: (
  symmetry = CS
  { atoms geometry } = {
    H [  3.04 -0.69 -1.59 ]
    H [  3.04 -0.69  1.59 ]
    N [  2.09 -0.48 -0.00 ]
    C [ -0.58 -0.15  0.00 ]
    H [ -1.17  1.82  0.00 ]
    H [ -1.41 -1.04 -1.64 ]
    H [ -1.41 -1.04  1.64 ]
  }
)
\% basis set specification
basis: (
  name = "3-21G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  \% molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
    have_fixed_values = yes
    fixed: [
      \: ( value = -0.1
                       label = "N-inversion"
                       atoms = [4 3 2 1] )
      ]
  )
  \% method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 16000000
  )
  \% optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)





\subsection mpqcoosampts Transition State Optimization

This example shows a transition state optimization of the N-inversion in
\f$\mathrm{CH}_3\mathrm{NH}_2\f$ using mode following.  The initial geometry
was obtained by doing a few fixed coordinate optimizations along the
inversion coordinate.


\% emacs should use -*- KeyVal -*- mode
\% molecule specification
molecule: (
  symmetry = CS
  { atoms geometry } = {
    H [  3.045436 -0.697438 -1.596748 ]
    H [  3.045436 -0.697438  1.596748 ]
    N [  2.098157 -0.482779 -0.000000 ]
    C [ -0.582616 -0.151798  0.000000 ]
    H [ -1.171620  1.822306  0.000000 ]
    H [ -1.417337 -1.042238 -1.647529 ]
    H [ -1.417337 -1.042238  1.647529 ]
  }
)
\% basis set specification
basis: (
  name = "3-21G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  \% molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
    followed = [ "N-inversion" 4 3 2 1 ]
  )  
  \% method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 16000000
  )
  \% optimizer object for the molecular geometry
  opt: (
    transition_state = yes
    mode_following = yes
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)





\subsection mpqcoosamptshess Transition State Optimization with a Computed Guess Hessian

This example shows a transition state optimization of the N-inversion in
\f$\mathrm{CH}_3\mathrm{NH}_2\f$ using mode following.  The initial geometry
was obtained by doing a few fixed coordinate optimizations along the
inversion coordinate.  An approximate guess Hessian will be computed, which
makes the optimiziation converge much faster in this case.


\% emacs should use -*- KeyVal -*- mode
\% molecule specification
molecule: (
  symmetry = CS
  { atoms geometry } = {
    H [  3.045436 -0.697438 -1.596748 ]
    H [  3.045436 -0.697438  1.596748 ]
    N [  2.098157 -0.482779 -0.000000 ]
    C [ -0.582616 -0.151798  0.000000 ]
    H [ -1.171620  1.822306  0.000000 ]
    H [ -1.417337 -1.042238 -1.647529 ]
    H [ -1.417337 -1.042238  1.647529 ]
  }
)
\% basis set specification
basis: (
  name = "3-21G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  \% molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
    followed = [ "N-inversion" 4 3 2 1 ]
  )  
  \% method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 16000000
    guess_hessian: (
      molecule = $:molecule
      only_totally_symmetric = yes
      eliminate_cubic_terms = no
      checkpoint = no
      energy: (
        molecule = $:molecule
        memory = 16000000
        basis: (
          name = "3-21G"
          molecule = $:molecule
        )
      )
    )
  )
  \% optimizer object for the molecular geometry
  opt: (
    transition_state = yes
    mode_following = yes
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)






\subsection mpqcoosamphfckpt Hartree-Fock energy with intermediate checkpointing

The following two sections demonstrate how MPQC can be used to save the mole object
periodically.
This input will compute the Hartree-Fock energy of water while saving
the mole object every 3 iterations.


\% emacs should use -*- KeyVal -*- mode
\% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.37000000 ]
    H     [     0.78000000     0.00000000    -0.18000000 ]
    H     [    -0.78000000     0.00000000    -0.18000000 ]
  }
)
\% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = yes
  filename = "h2o-rhf-STO3G"
  checkpoint_freq = 3
  savestate = no
  \% method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
  )
)





The mole object will be saved to files named "h2o-rhf-STO3G.wfn..tmp"
where  is the SCF iteration number (3, 6, etc.). Only the most recent file is kept,
files from previous iterations are removed automatically. Keyword filename
here is used to set the default file name prefix.

\subsection mpqcoosampmp2r12ckpt MP2-R12 energy with intermediate checkpointing

The following input will compute the MP2-R12 energy of water in standard approximation A'
(MP2-R12/A') while saving the mole object at intermediate checkpoints.


\% emacs should use -*- KeyVal -*- mode
\% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.37000000 ]
    H     [     0.78000000     0.00000000    -0.18000000 ]
    H     [    -0.78000000     0.00000000    -0.18000000 ]
  }
)
\% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
\% auxiliary basis set specification
abasis: (
  name = "aug-cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = yes
  filename = "h2o-mp2r12ap-vdz-avdz"
  savestate = no
  \% method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    aux_basis = $:abasis
    stdapprox = "A'"
    nfzc = 1
    memory = 16000000
    integrals:()
    \% reference wavefunction
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
      integrals:()
    )
  )
)





The mole object will be saved to a file named h2o-mp2r12ap-vdz-avdz.wfn".
Keyword filename here is used to set the default file name prefix.
Objects of the MBPT2_R12 type are checkpointed after the HF procedure,
after the first integrals (SBS) transformation, and after the optional second (ABS)
transformation.

\subsection mpqcoosamphfgradfromwfn HF gradient computed from a previously computed HF wave funtion

The following will illustrate how to reuse previously computed MolecularEnergy objects
in subsequent computations. The first input computes Hartree-Fock energy for water
and saves the mole object to file h2o-rhf-sto3g.wfn.


\% emacs should use -*- KeyVal -*- mode
\% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.37000000 ]
    H     [     0.78000000     0.00000000    -0.18000000 ]
    H     [    -0.78000000     0.00000000    -0.18000000 ]
  }
)
\% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = yes
  filename = "h2o-rhf-sto3g"
  \% method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
  )
)





The second input reuses the mole object from the previous run
to compute the gradient of the Hartree-Fock energy.


\% emacs should use -*- KeyVal -*- mode
mpqc: (
  checkpoint = no
  savestate = no
  restart = yes
  restart_file = "h2o-rhf-sto3g.wfn"
  do_gradient = yes
)





\subsection mpqcoosampmp2usinghfwfn MP2 Energy computed using precomputed Hartree-Fock wave function

The following input will compute the MP2 energy of water using a saved Hartree-Fock wave function
obtained using the first input from \ref mpqcoosamphfgradfromwfn.


\% emacs should use -*- KeyVal -*- mode
\% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.37000000 ]
    H     [     0.78000000     0.00000000    -0.18000000 ]
    H     [    -0.78000000     0.00000000    -0.18000000 ]
  }
)
\% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
\% wave function file object specification
wfnfile:file = "h2o-rhf-sto3g.wfn"
mpqc: (
  checkpoint = no
  savestate = no
  \% method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    \% reference wavefunction
    reference: (
      statein = $:wfnfile
      object = "CLHF"
    )
  )
)





Note that now object reference is of type SavableStateProxy,
rather than CLHF. SavableStateProxy is a special object type
that can be converted at runtime into the desired type (in this case, CLHF,
as indicated by object).

\subsection mpqcoosamphfusingcca CLHF energy using a CCA integrals component

The following input will compute the CLHF energy of water using a CCA integrals component
via the IntegralCCA adaptor class.


\% emacs should use -*- KeyVal -*- mode
\% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.37000000 ]
    H     [     0.78000000     0.00000000    -0.18000000 ]
    H     [    -0.78000000     0.00000000    -0.18000000 ]
  }
)
\% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  \% path to component libraries
  cca_path = /usr/local/lib/cca
  \% sidl class names of components which will be instantiated
  cca_load = MPQC.IntegralEvaluatorFactory
  do_cca = yes
  checkpoint = no
  savestate = no
  \% method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    \% cca integrals adaptor class
    integrals: (
      molecule = $:molecule
      \% integral buffer type
      integral_buffer = opaque
      \% integral package
      integral_package = intv3
      \% factory component sidl class name
      evaluator_factory = MPQC.IntegralEvaluatorFactory
    )
  )
)





*/
mpqc-2.3.1/src/bin/mpqc/mpqcover.dox0000644001335200001440000000127710161342717016712 0ustar  cljanssusers
/** \page mpqcover MPQC Overview

The Massively Parallel Quantum Chemistry program (MPQC) computes
the properties of molecules, ab initio, on a wide variety
of computer architectures.

MPQC can compute closed shell and general restricted open-shell
Hartree-Fock energies and gradients, second order open-shell
perturbation theory (OPT2[2]) and Z-averaged perturbation theory
(ZAPT2) energies, and second order closed shell Moeller-Plesset
perturbation theory energies and gradients.  It also includes
methods for optimizing molecules in either Cartesian or internal
coordinates.

MPQC is designed using object-oriented programming techniques and
implemented in the C++ programming language.

*/
mpqc-2.3.1/src/bin/mpqc/mpqcrun.dox0000644001335200001440000001240310313321337016526 0ustar  cljanssusers
/** \page mpqcrun

The mpqcrun program simplifies running MPQC.

\if man

Synopsis



mpqcrun [options] [file1.in] [file2.in] ...


\endif


Description


The mpqcrun program simplifies the task of running MPQC on multiple input
files.  Although it was primarily designed to run the validation suite,
mpqcrun, is
general enough to be useful in other situations.  If multiple nodes or
processors are present, it can be used to manage multiple invocations of
MPQC.


Running mpqcrun


mpqcrun takes the following command line options:




  
--mpqc path
The mpqc executable to use.
  
--objdir
Run the mpqc executable in the compile directory,
                           rather than the install directory.
  
--small
Skip big runs in verification suite.
  
--nnodeperjob n
Run with n nodes per job.  If this is nnode, use all available nodes.
  
--nprocpernode n
Run with n processes per node.
  
--nprocperjob n
Run with n processes per job.  The default is to use all available processors.
  
--nthreadperproc n
Use n threads per process.
  
--threadgrp grp
Use the given threading layer.
  

       
grp=none
Use MPQC's default.
       
grp=proc
Do a single threaded run.
       
grp=posix
Use POSIX threads.
  

  
--messagegrp grp
Use the given communication layer.
  

       
grp=none
Use MPQC's default.
       
grp=proc
Does a single processor run.
       
grp=mpi
Use MPI.
  

  
--memorygrp grp
Use the given remote memory communication layer.
  

       
grp=none
Use MPQC's default.
       
grp=proc
Does a single processor run.
       
grp=mtmpi
Use multi-threaded MPI.
       
grp=armci
Use ARMCI.
  

  
--launch cmd
Use the given command to launch jobs. See below.
  
--nodefile file
Specifies a file listing nodes to use.
                                 Duplicated nodes are removed.
  
--nodes nodes
Specifies list of machines to use.
                                A range of nodes can be given with two
                                integers separated by a dash.  Groups of
                                nodes can be separated by a comma.
  
--nodename fmt
This is a format string that converts the
                                 node number to its name.
  
--seq regex
Run inputs matching reqex sequentially.
                              This is useful when one input requires that
                              another be run first, and more than
                              one job is run at a time.
  
--exclude regex
Exclude files matching regex.
  
--readdir dir
Run mpqc on all files matching dir/*.in.
  
--inputprefix prefix
Prepend prefix to all input file names.
  
--outputprefix prefix
Prepend prefix to all output file names.
  
--count
Print the number of input files that would be run.
  
--printfiles
Print the list of input files that would be run.
  
--rerun
Overwrite output file, even if up-to-date.
  
--onlynew
Do not overwrite output file, even if not up-to-date.
  
--simpout
Do not append extra info like nnode to filename.
  
--uniqout
Generate unique output filenames.
  
--autoout
Generate output filenames by replacing
                            the suffix with "out".
  
--verbose
Print out what action is to be taken on each file.
  
--debug
Don't actually run mpqc.
  
--help
Print the documentation.




The cmd given with the --launch option can contain special strings
that will be substituted:


  
\%MPQC%
The MPQC program to run.
  
\%INPUT%
The input filename.
  
\%OUTPUT%
The output filename.
  
\%NPROC%
The number of processes to start.
  
\%NODEFILE%
The name of a file containing the node names.
  
\%NODELIST%
A comma separated list of node names.



For these last two, if they are contained within square brackets
and a substitution is not available, then everything within the
the brackets is removed.

This argument will launch MPI jobs giving mpirun a nodefile.

  --launch "mpirun [-hf %NODEFILE%] -n %NPROC% %MPQC% -o %OUTPUT% %INPUT%"



This argument will launch MPI jobs giving mpirun list of hosts on the
command line.

  --launch "mpirun [-H %NODELIST%] -n %NPROC% %MPQC% -o %OUTPUT% %INPUT%"




License


mpqcrun is open-source software; you can redistribute it and/or modify it
under the terms of the GNU General Public License as published by the Free
Software Foundation; either version 2 of the License, or (at your option)
any later version.


Warranty


mpqcrun is distributed in the hope that it will be useful, but WITHOUT ANY
WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
FOR A PARTICULAR PURPOSE.  See the GNU General Public License for more
details.

*/
mpqc-2.3.1/src/bin/mpqc/mpqcrun.in0000755001335200001440000004502510313321337016353 0ustar  cljanssusers#!/usr/bin/env perl
#eval 'exec perl $0 $*'
#    if 0;

$prefix = '@prefix@';
$exec_prefix = "@exec_prefix@";
$bindir = "@bindir@";
$scdatadir = "@scdatadir@";

use POSIX;

if ($prefix eq '@' . 'prefix@') {
    $configurerun = 0;
}
else {
    $configurerun = 1;
}

# The path to the MPQC executable
if ($configurerun) {
    $mpqc = "$bindir/mpqc";
}
else {
    $mpqc = "mpqc";
}

# The path to the MPQC executable if it is to be run from the object
# directory.
if (!$configurerun) {
    $mpqcobj = "mpqc";
}
else {
    $mpqcobj = '@compiledir@/src/bin/mpqc/mpqc';
}

# The threadgrp specialization
$threadgrp = "none";

# The memorygrp specialization
$memorygrp = "none";

# The message specialization
$messagegrp = "none";
$always_use_mpi = '@ALWAYS_USE_MPI@';
if ("$always_use_mpi" eq "yes") {
    $messagegrp = "mpi";
}

# The integral specialization
$integral = "none";

# The mpi launch command
$launch = '@LAUNCH@';

# The number of tasks
$ntask = 1;

# A filename with a list of nodes.
$nodefile = "";

# A command line argument with a list of nodes.
$nodes = "";

# A format string to convert a node number to a node name
$nodename = "%d";

# The number of nodes each job will use.
$nnodeperjob = "nnode";

# The number of threads each process will use.
$nthreadperproc = 1;

# The number of processes to run on each node.
$nprocpernode = 1;

# The number of processes that each job should use.
$nprocperjob = "all";

# Files machining the given regex will be run sequentially,
# in alphabetical order.
$seq = "";

# A regex for files to exclude from the runs
$exclude = "";

# If true, then mpqc with all inputs in the current directory.
$readdir = "";

# The directory where the input file is to be found.
$inputprefix = "";

# The directory where the output file is to be placed.
$outputprefix = "";

# If this is set to one, then a set of extra exclusions will be
# included.  This is only useful for the running test suite.
$small = 0;

# If true, then print out a list of files that would be run
$printfiles = 0;

# If true, then print out the number of files that would be run
$count = 0;

# If true, then print out help info and exit
$help = 0;

# If true, then don't actually run anything
$debug = 0;

# If true, then print out extra info.
$verbose = 0;

# If true, then overwrite output files that seem up-to-date
$rerun = 0;

# If true, then do not overwrite any output file.
$onlynew = 0;

# If true, then generate unique output file names.
$uniqout = 0;

# If true, then generate output file names.
$autoout = 0;

# If true, then do not append nproc, nthread, nnode info to filename.
$simpout = 0;

# If true, run mpqc from the object directory
$objdir = 0;

######################################################################

use Getopt::Long;

if (!GetOptions("small!" => \$small,
                "launch=s" => \$launch,
                "threadgrp=s" => \$threadgrp,
                "memorygrp=s" => \$memorygrp,
                "messagegrp=s" => \$messagegrp,
                "integral=s" => \$integral,
                "nnodeperjob=i" => \$nnodeperjob,
                "nthreadperproc=i" => \$nthreadperproc,
                "nprocpernode=i" => \$nprocpernode,
                "nprocperjob=i" => \$nprocperjob,
                "seq=s" => \$seq,
                "mpqc=s" => \$mpqc,
                "readdir=s" => \$readdir,
                "outputprefix=s" => \$outputprefix,
                "inputprefix=s" => \$inputprefix,
                "nodefile=s" => \$nodefile,
                "nodes=s" => \$nodes,
                "nodename=s" => \$nodename,
                "exclude=s" => \$exclude,
                "help!" => \$help,
                "printfiles!" => \$printfiles,
                "rerun!" => \$rerun,
                "onlynew!" => \$onlynew,
                "uniqout!" => \$uniqout,
                "autoout!" => \$autoout,
                "simpout!" => \$simpout,
                "objdir!" => \$objdir,
                "count!" => \$count,
                "debug!" => \$debug,
                "verbose!" => \$verbose,
      )) {
    $help=1;
}

if ("$launch" eq '@' . 'LAUNCH@') {
    if ("$messagegrp" eq "mpi") {
        $launch = "mpirun [-hf %NODEFILE%] -n %NPROC% %MPQCRUNPROC% %MPQC% [-o %OUTPUT%] %INPUT%";
    }
    else {
        $launch = "%MPQC% [-o %OUTPUT%] %INPUT%";
    }
}

######################################################################

if ($help) {
    print  "Usage: $ARGV[0] [options] [file1.in] [file2.in] ...\n";
    print  "Options:\n";
    print  "  --mpqc path        the mpqc executable to use (value: $mpqc)\n";
    print  "  --objdir           run the mpqc exec in the object dir (value: $objdir)\n";
    print  "  --small            skip big runs in verification suite (value: $small)\n";
    print  "  --nnodeperjob n    run with n nodes per job (value: $nnodeperjob)\n";
    print  "  --nprocpernode n   run with n procs per node (value: $nprocpernode)\n";
    print  "  --nprocperjob n    run with n procs in each job (value: $nprocperjob)\n";
    print  "  --nthreadperproc n use n threads per process (value: $nthreadperproc)\n";
    print  "  --threadgrp grp    use the given threading layer (value: $threadgrp)\n";
    print  "                     none: uses MPQC's default\n";
    print  "                     proc: does a single threaded run\n";
    print  "                     posix: use POSIX threads\n";
    print  "  --messagegrp grp   use the given communication layer (value: $messagegrp)\n";
    print  "                     none: uses MPQC's default\n";
    print  "                     proc: does a single processor run\n";
    print  "                     mpi: use MPI\n";
    print  "  --memorygrp grp    use the given remote memory layer (value: $messagegrp)\n";
    print  "                     none: uses MPQC's default\n";
    print  "                     proc: does a single processor run\n";
    print  "                     mtmpi: use multi-threaded MPI\n";
    print  "                     armci: use ARMCI\n";
    print  "  --integral intgl   use the given integral package (value: $integral)\n";
    print  "                     none: uses MPQC's default\n";
    print  "                     intv3: this package is distributed with MPQC\n";
    print  "                     cints: the libint package (required for MP2-R12)\n";
    printf "  --launch cmd       use the given cmd to launch jobs--see below (value: %s)\n",
          (($launch eq "")?"":$launch);
    printf "  --nodefile file    a file listing nodes to use (value: %s)\n",
          (($nodefile eq "")?"":$nodefile);
    printf "  --nodes nodes      a command line list of machines to use (value: %s)\n",
          (($nodes eq "")?"":$nodes);
    printf "                     groups can be given as 8-10,12,15-17 for example\n";
    printf "  --nodename fmt     converts node num to name (value: %s)\n", $nodename;
    printf "  --seq regex        run inputs matching reqex sequentially (value: %s)\n",
          (("$seq" eq "")?"":"$seq");
    printf "  --exclude regex    exclude files matching regex (value: %s)\n",
          (("$exclude" eq "")?"":"$exclude");
    printf "  --readdir dir      run mpqc on dir/*.in files (value: %s)\n",
          (($readdir eq "")?"":$readdir);
    print  "  --count            print the number of input files that would be run\n";
    print  "  --printfiles       print the list of input files that would be run\n";
    print  "  --rerun            overwrite output file, even if up-to-date\n";
    print  "  --onlynew          do not overwrite output file, even if not up-to-date\n";
    print  "  --uniqout          generate unique output filenames\n";
    print  "  --autoout          generate output filenames\n";
    print  "  --verbose          print out what action is to be taken on each file\n";
    print  "  --debug            don't actually run mpqc\n";
    print  "  --help             print this help\n";
    print  "\n";
    print  "The launch command can contain special strings that will be substituted.\n";
    print  "These are:\n";
    print  "  %MPQC%     The MPQC program.\n";
    print  "  %INPUT%    The input filename.\n";
    print  "  %OUTPUT%   The output filename.\n";
    print  "  %NPROC%    The number of processes to start.\n";
    print  "  %NODEFILE% The name of a file containing the node names.\n";
    print  "  %NODELIST% A comma separated list of node names.\n";
    print  "  For these last two, if they are contained within square brackets\n";
    print  "  and a substitution is not available, then everything within the\n";
    print  "  the brackets is removed.\n";
    print  "Examples of the launch argument:\n";
    print  "  mpirun [-hf %NODEFILE%] -n %NPROC% %MPQC% [-o %OUTPUT%] %INPUT%\n";
    print  "  mpirun [-H %NODELIST%] -n %NPROC% %MPQC% [-o %OUTPUT%] %INPUT%\n";
    exit 0;
}

######################################################################

if ($objdir) {
    $mpqc = $mpqcobj;
}

######################################################################

@nodelist = ();
if ($nodes ne "") {
    $nodes =~ s/-/../g;
    foreach my $i (eval $nodes) {
        $nodelist[$#nodelist + 1] = sprintf "$nodename", $i;
    }
}
elsif ("$nodefile" eq "" && exists($ENV{"PBS_NODEFILE"})) {
    $nodefile=$ENV{"PBS_NODEFILE"};
}
if ("$nodefile" ne "" && -f "$nodefile") {
    my %nodesfound = {};
    open(NODEFILE,"<$nodefile");
    while() {
        if (/(\S+)/) {
            my $nodename = $1;
            if (!exists($nodesfound{$nodename})) {
                $nodelist[$#nodelist + 1] = $nodename;
                $nodesfound{$nodename} = 1;
            }
        }
    }
    close(NODEFILE);
}

if ($#nodelist == -1) {
    $nnode = 1;
}
else {
    $nnode = $#nodelist + 1;
}

if ($nnodeperjob eq "nnode") {
    $nnodeperjob = $nnode;
}

if ($nprocperjob eq "all") {
    $nprocperjob = $nnodeperjob * $nprocpernode;
}

if ($messagegrp eq "none" && $nprocperjob > 1) {
    $messagegrp = "mpi";
}

if ($messagegrp eq "proc") {
  $ENV{"MESSAGEGRP"} = ":()";
}
elsif ($messagegrp eq "mpi") {
  $ENV{"MESSAGEGRP"} = ":()";
}

$nnodeperjob = POSIX::ceil($nprocperjob / $nprocpernode);

@jobnodes = ();
%jobnnodes = {};
%nodelist = {};
%nodefile = {};
$maxjobs = 0;
while (($maxjobs + 1) * $nnodeperjob <= $nnode) {
    $jobnnodes[$maxjobs++] = $nnodeperjob;
}

if ($maxjobs == 0) {
    die "requested $nnodeperjob nodes but have $nnode nodes";
}

$nodesbegin = 0;
foreach my $i (0..$maxjobs-1) {
    my $nodesend = $nodesbegin + $jobnnodes[$i];
    my @slice = (@nodelist)[$nodesbegin..($nodesend-1)];
    $jobnodes{$i} = \@slice;
    $nodesbegin = $nodesend;
    foreach my $j (@slice) {
        if ($nodelist{$i} eq "") { $nodelist{$i} = $j; }
        else { $nodelist{$i} = sprintf "%s,%s", $nodelist{$i}, $j; }
    }
    $nodefile{$i} = ".tmp.nodefile.$$.$i";
    open(NODEFILE,">" . $nodefile{$i});
    foreach my $proc (1..$nprocpernode) {
      foreach my $j (@slice) {
          printf NODEFILE "%s\n", $j;
      }
    }
    close(NODEFILE);
}

######################################################################

if ($threadgrp eq "none" && $nthreadperproc > 1) {
    $threadgrp = "posix";
}

if ($threadgrp eq "proc") {
  $ENV{"THREADGRP"} = ":()";
}
elsif ($threadgrp eq "posix") {
  $ENV{"THREADGRP"} = ":(num_threads=$nthreadperproc)";
}

######################################################################

if ($memorygrp eq "proc") {
  $ENV{"MEMORYGRP"} = ":()";
}
elsif ($memorygrp eq "mtmpi") {
  $ENV{"MEMORYGRP"} = ":()";
}
elsif ($memorygrp eq "armci") {
  $ENV{"MEMORYGRP"} = ":()";
}

######################################################################

if ($integral eq "cints") {
  $ENV{"INTEGRAL"} = ":()";
}
elsif ($integral eq "intv3") {
  $ENV{"INTEGRAL"} = ":()";
}

######################################################################

$usingthreads = 0;
if ($maxjobs > 1) {
    require threads;
    require threads::shared;
    $usingthreads = 1;
}

######################################################################

# autoflush output
$| = 1;

@allfiles = reverse(get_file_list());

my @seqfiles : shared = ();
my @files : shared = ();
foreach my $file (@allfiles) {
    if ("$seq" ne "" && ($file =~ /$seq/)) {
        $seqfiles[$#seqfiles+1] = $file;
    }
    else {
        $files[$#files+1] = $file;
    }
}

if ($count) {
    printf "%d\n", $#allfiles + 1;
    exit;
}

if ($printfiles) {
    foreach my $i (@allfiles) {
        printf "%s\n", "$i";
    }
    exit;
}


printf "Running a maximum of %d jobs at a time.\n", $maxjobs;
printf "Running %d processes per job.\n", $nprocperjob;
printf "Running %d threads per process.\n", $nthreadperproc;
foreach my $i (0..$maxjobs-1) {
    print "Nodes in slot $i:";
    foreach my $j (@{$jobnodes{$i}}) {
        printf " \"%s\"", $j;
    }
    print "\n";
}
printenvvar("MESSAGEGRP");
printenvvar("THREADGRP");
printenvvar("MEMORYGRP");
printenvvar("SCLIBDIR");
printenvvar("INTEGRAL");

$thecount = 0;
$n = 0;

if ($usingthreads) {
    @threads = ();

    foreach my $jobnum (0..$maxjobs-1) {
        my $thr = threads->new(\&jobrunner, $jobnum);
        $threads[$#threads+1] = $thr;
    }

    foreach my $thr (@threads) {
        $thr->join();
    }

    @threads = ();
}
else {
    foreach my $jobnum (0..$maxjobs-1) {
        jobrunner($jobnum);
    }
}

foreach $i (values(%nodefile)) {
    unlink "$i";
}

sub get_next_file {
    my $jobnum = shift;
    lock(@seqfiles) if ($usingthreads);
    if ($#seqfiles >= 0 && $jobnum == 0) {
        return pop(@seqfiles);
    }
    lock(@files) if ($usingthreads);
    if ($#files >= 0) {
        return pop(@files);
    }
    return "";
}

sub jobrunner {
    my $jobslot = shift;

    my $file;

    while ( ($file = get_next_file($jobslot)) ne "") {
        my $out = outfile("$file");
        $out = "$outputprefix$out";
        my $in = "$inputprefix$file";
        my $cmd = "$launch";
        $cmd =~ s/%MPQC%/$mpqc/;
        $cmd =~ s/%NPROC%/$nprocperjob/;
        $cmd =~ s/%INPUT%/$in/;

	my $mpqcrunproc = "$scdatadir/mpqcrunproc $mpqc";
        if (exists($ENV{MESSAGEGRP})) {
           $mpqcrunproc = "$mpqcrunproc " . &isoencode("$ENV{MESSAGEGRP}");
        }
        else {
           $mpqcrunproc = "$mpqcrunproc none";
        }
        if (exists($ENV{THREADGRP})) {
           $mpqcrunproc = "$mpqcrunproc " . &isoencode("$ENV{THREADGRP}");
        }
        else {
           $mpqcrunproc = "$mpqcrunproc none";
        }
        if (exists($ENV{MEMORYGRP})) {
           $mpqcrunproc = "$mpqcrunproc " . &isoencode("$ENV{MEMORYGRP}");
        }
        else {
           $mpqcrunproc = "$mpqcrunproc none";
        }
        if (exists($ENV{INTEGRAL})) {
           $mpqcrunproc = "$mpqcrunproc " . &isoencode("$ENV{INTEGRAL}");
        }
        else {
           $mpqcrunproc = "$mpqcrunproc none";
        }
        $cmd =~ s|%MPQCRUNPROC%|$mpqcrunproc|;

        $cmd = substitute_optional_parameter($cmd, "%OUTPUT%", "$out");
        $cmd = substitute_optional_parameter($cmd, "%NODELIST%", $nodelist{$jobslot});
        $cmd = substitute_optional_parameter($cmd, "%NODEFILE%", $nodefile{$jobslot});

        printf "starting in slot %d: %s\n", $jobslot, "$cmd";
        $cmd = "true" if ($debug);
        $pid = fork();
        if ($pid == 0) {
            exec("$cmd");
            die "exec returned";
        }
        waitpid($pid,'');
    }
}

sub get_file_list {
    my @dirfiles;
    my @argfiles;

    if ($readdir ne "") {
        opendir(DIR,"$readdir");
        @tdirfiles = sort(readdir(DIR));
        foreach my $j (@tdirfiles) {
            if ($j =~ /\.in$/) {
                $dirfiles[$#dirfiles+1] = $j;
            }
        }
        closedir(DIR);
    }

    @argfiles = sort(@ARGV);

    my @allfiles = (@dirfiles, @argfiles);

    my @files;

    foreach my $infile (@allfiles) {
        my $out = outfile("$infile");
        $out = "$outputprefix$out";
        $in = "$inputprefix$infile";
        $issmall = (!($in =~ /ccpc?v[dtq5]z/));
        if ($in =~ /^(cl|hsos|u)scf_.*6311gss/) {
            $issmall = 0;
        }
        if ($in =~ /^basis2_/) {
            $issmall = 0;
        }
        if ($in =~ /^orthog_.*(hfs|zapt2|mp2)/) {
            $issmall = 0;
        }
        if ($in =~ /^dft_/) {
            $issmall = 0;
        }
        if ($in =~ /^symm1_cub/) {
            $issmall = 0;
        }
        if ($in =~ /^methods_/) {
            $issmall = 0;
        }
        if ($in =~ /^basis[12]_.*pc[234]/) {
            $issmall = 0;
        }
        if ($in =~ /^mbpt_mp2r12_c6h6_multipass/) {
            $issmall = 0;
        }
        if ($exclude ne "" && $in =~ /$exclude/) { 
            if ($verbose) {
                print "$in: excluded by --exclude option\n";
            }
        }
        if (!$rerun
            && (-f "$out")
            && ($onlynew
                || (-M "$out" < -M "$in" && (! -f "$mpqc" || -M "$out" < -M "$mpqc")))) {
            if ($verbose) {
                print "$in: skipping: $out up-to-date\n";
            }
        }
        elsif ($small && ! $issmall) {
            if ($verbose) {
                print "$in: skipping due to --small option\n";
            }
        }
        else {
            if ($verbose) {
                print "$in: will be run\n";
            }
            $files[$#files+1] = "$infile";
        }
    }

    return @files;
}

sub outfile {
    my $in = shift;

    my $outbase = "$in";
    $outbase =~ s/\.[^.]*$//;
    if ($simpout) {
        $outbase = sprintf "%s.out", "$outbase";
    }
    else {
        $outbase = sprintf "%s.out.%03d.%02d.%02d", "$outbase",
                           $nnodeperjob, $nprocpernode, $nthreadperproc;
    }

    my $out;
    if ($uniqout) {
        $out = "$outbase";
        my $outversion = 1;
        while (-f "$out") {
            $outversion++;
            $out = sprintf "%s.%02d", "$outbase", $outversion;
        }
    }
    elsif ($autoout) {
        $out = "$outbase";
    }
    else {
        $out = "";
    }

    return "$out";
}

sub printenvvar {
    my $envvar = shift;
    if (exists($ENV{$envvar})) {
        printf "Using %s = \"%s\"\n", $envvar, $ENV{$envvar};
    }
}

sub substitute_optional_parameter {
    my $str = shift;
    my $name = shift;
    my $value = shift;
    if ($value ne "") {
        $str =~ s/\[([^[]*$name[^[]*)\]/$1/;
        $str =~ s/$name/$value/;
    }
    else {
        $str =~ s/\[([^[]*$name[^[]*)\]//;
    }
    return $str;
}

sub isoencode {
    my $str = shift;
    $str =~ s/ /%20/g;
    $str =~ s/\/%3e/g;
    $str =~ s/\[/%5b/g;
    $str =~ s/\]/%5d/g;
    $str =~ s/\$/%24/g;
    $str =~ s/:/%38/g;
    $str =~ s/\(/%28/g;
    $str =~ s/\)/%29/g;
    return $str;
}
mpqc-2.3.1/src/bin/mpqc/mpqcrunning.dox0000644001335200001440000003152310236245100017403 0ustar  cljanssusers
/** \page mpqcrunning Running MPQC

This chapter explains how to run MPQC in a variety of environments.

The first two sections give general information on running MPQC:


    
  
  •  \ref mpqccomline
  
  •  \ref mpqcenv



The final sections given specific information on running MPQC in
different environments:


    
  
  •  \ref mpqcshmem
  
  •  \ref mpqcpthr
  
  •  \ref mpqcmpi
  
  •  \ref mpqcmp2
  
  •  \ref mpqcmp2r12
  
  •  \ref mpqccca



\section mpqccomline Command Line Options

  MPQC can be given options followed by an optional input file
name.  If the input file name is not given, it will default to
"mpqc.in".  The following command line options are recognized:




  
-o
Gives the name of the output file.  The default is the
                console.

  
-i
Convert a simple input file to an object oriented
                input file and write the result to the ouput.  No
                calculations are done.

  
-messagegrp
A ParsedKeyVal specification of a MessageGrp
                object.  The default depends on how MPQC was compiled.

  
-memorygrp
A ParsedKeyVal specification of a MemoryGrp
                object.  The default depends on how MPQC was compiled.

  
-threadgrp
A ParsedKeyVal specification of a ThreadGrp
                object.  The default depends on how MPQC was compiled.

  
-integral
A ParsedKeyVal specification of an Integral
                object. The default is IntegralV3. Note that some
                MolecularEnergy specializations require specific choices
                of Integral specializations and may not work with IntegralV3.

  
-l
Sets a limit on the number of basis functions.  The
                default is zero, which means an unlimited number of basis
                functions.

  
-W
Sets the working directory.  The default is the
                current directory.

  
-c
Check the input and exit.

  
-v
Print the version number.

  
-w
Print the warranty information (there is no warranty).

  
-d
If a debugger object was given in the input, start the
                debugger running as soon as MPQC is started.

  
-h
Print a list of options.

  
-f
The name of an object-oriented input file.  The
                default is mpqc.in.  This cannot be used if
                another input file is specified.  This option is
                deprecated, as both input file formats can be read
                by given the input file name on the command line
                without any option flags.

  
-cca-path
A colon-separated list of directories in which 
                CCA component libraries may be found.

  
-cca-load
A colon-separated list of sidl class names for
                CCA components which will be instantiated from the libraries
                found in the path given by -cca-path




Some MPI environments do not pass the command line to slave programs, but
supply it when MPI_Init is called.  To make MPQC call MPI_Init with the
correct arguments as early as possible use the configure option
--enable-always-use-mpi.

\section mpqcenv Environmental Variables

MPQC looks at five environmental variables to set up
communication, find library files, and specify the default Integral
object.  Machine specific libraries
and utilities to run programs in parallel might look
at other environment variables as well.  The five that
apply on all platforms are:




  
SCLIBDIR
The name of the library directory.  See the
                     GaussianBasisSet documentation and look below for more
                     information.

  
MESSAGEGRP
A ParsedKeyVal specification of a MessageGrp
                     object.  The default depends on how MPQC was compiled.
                     See the MessageGrp class documentation for more
                     information.

  
MEMORYGRP
A ParsedKeyVal specification of a MemoryGrp
                     object.  The default depends on how MPQC was compiled
                     and the MessageGrp in use.

  
THREADGRP
A ParsedKeyVal specification of a ThreadGrp
                     object.  The default depends on how MPQC was compiled.

  
INTEGRAL
A ParsedKeyVal specification of an Integral
                object. The default is IntegralV3. Note that some
                MolecularEnergy specializations require specific choices
                of Integral specializations and may not work with IntegralV3.




By default, MPQC tries to find library files first in the lib
subdirectory of the installation directory and then the source code
directory.  If the library files cannot be found, MPQC must be notified of
the new location with the environmental variable SCLIBDIR.

For example, if you need to run MPQC on a machine that doesn't have the
source code distribution in the same place as it was located on the machine
on which MPQC is compiled you must do something like the following on the
machine with the source code:


cd mpqc/lib
tar cvf ../sclib.tar basis atominfo.kv



Then transfer sclib.tar to the machine on which you want to run MPQC
and do something like


mkdir ~/sclib
cd ~/sclib
tar xvf ../sclib.tar
setenv SCLIBDIR ~/sclib



The setenv command is specific to the C-shell.  You will need to
do what is appropriate for your shell.

The other three keywords specify objects.  This is done by giving a mini
ParsedKeyVal input in a string.  The object is anonymous, that is, no
keyword is associated with it.  Here is an example:


setenv MESSAGEGRP ":(n = 4)"



\section mpqcshmem Shared Memory Multiprocessor with SysV IPC

By default, MPQC will run on only one CPU.  To specify more, you can give a
ShmMessageGrp object on the command line.
The following would run MPQC in four processes:

mpqc -messagegrp ":(n = 4)" input_file



Alternately, the ShmMessageGrp object can
be given as an environmental variable:

setenv MESSAGEGRP ":(n = 4)"
mpqc input_file



If MPQC should unexpectedly die, shared memory segments and semaphores will
be left on the machine.  These should be promptly cleaned up or other jobs
may be prevented from running successfully.  To see if you have any of
these resources allocated, use the ipcs command.  The output will
look something like:


IPC status from /dev/kmem as of Wed Mar 13 14:42:18 1996
T     ID     KEY        MODE       OWNER    GROUP
Message Queues:
Shared Memory:
m 288800 0x00000000 --rw-------  cljanss     user
Semaphores:
s    390 0x00000000 --ra-------  cljanss     user
s    391 0x00000000 --ra-------  cljanss     user



To remove the IPC resources used by cljanss in
the above example on IRIX, type:


ipcrm -m 288800
ipcrm -s 390
ipcrm -s 391



And on Linux, type:


ipcrm shm 288800
ipcrm sem 390
ipcrm sem 391



\section mpqcpthr Shared Memory Multiprocessor with POSIX Threads

By default, MPQC will run with only one thread.  To specify more, you can
give a PthreadThreadGrp object on the command line.  MPQC is not
parallelized to as large an extent with threads as it is with the more
conventional distributed memory model, so you might not get the best
performance using this technique.  On the other the memory overhead is
lower and no interprocess communication is needed.

The following would run MPQC in four threads:


mpqc -threadgrp ":(num_threads = 4)" input_file



Alternately, the PthreadThreadGrp object can
be given as an environmental variable:

setenv THREADGRP ":(num_threads = 4)"
mpqc input_file



\section mpqcmpi Shared or Distributed Memory Multiprocessor with MPI

A MPIMessageGrp object is used to run using MPI.  The number of nodes used
is determined by the MPI run-time and is not specified as input data to
MPIMessageGrp.


mpqc -messagegrp ":()" input_file



Alternately, the MPIMessageGrp object can
be given as an environmental variable:

setenv MESSAGEGRP ":()"
mpqc input_file



Usually, a special command is needed to start MPI jobs; typically it is
named mpirun.

\section mpqcmp2 Special Notes for MP2 Gradients

The MP2 gradient algorithm uses MemoryGrp object to access distributed
shared memory.  The MTMPIMemoryGrp class is the most efficient and reliable
implementation of MemoryGrp.  It requires a multi-thread aware MPI
implementation, which is still not common.  To run MP2 gradients on a
machine with POSIX threads and an multi-thread aware MPI, use:


mpqc -messagegrp ":()" \
     -threadgrp ":()" \
     -memorygrp ":()" \
     input_file



or


setenv MESSAGEGRP ":()"
setenv THREADGRP ":()"
setenv MEMORYGRP ":()"
mpqc input_file



\section mpqcmp2r12 Special Notes for MP2-R12 energies



Distributed Memory

The MP2-R12 energy algorithm is similar to the MP2 energy algorithm that uses
MemoryGrp object to access distributed memory. Hence the MTMPIMemoryGrp is the
recommended implementation of MemoryGrp for such computations (see \ref mpqcmp2).





Disk I/O

In contrast to the MP2 energy and gradient algorithms, the MP2-R12 energy algorithm
may have to use disk to store transformed MO integrals if a single pass through
the AO integrals is not possible due to insufficient memory. The best option in such case
is to increase the total amount of memory available to the computation by either
increasing the number of tasks or the amount of memory per task or both.

When increasing memory further is not possible, the user has to specify which
type of disk I/O should be used for the MP2-R12 energy algorithm. It is done through
the r12ints keyword in input for the MBPT2_R12 object. The default choice
is to use POSIX I/O on the node on which task 0 resides. This kind of disk I/O
is guaranteed to work on all parallel machines, provided there's enough disk space
on the node. However, this is hardly most efficient on machines with
some sort of parallel I/O available.
On machines which have an efficient implementation of MPI-IO
the r12ints should be set instead to mpi-mem.
This will force the MBPT2_R12
object to use MPI-IO for disk I/O. It is user's responsibility to make sure
that the MO integrals file resides on an MPI-IO-compatible file system.
Hence the r12ints_file keyword, which specifies the name of the MO integrals
file, should be set to a location which is guaranteed to work properly with MPI-IO.
For example, on IBM SP and other IBM machines which have General Parallel File System
(GPFS), the user should set r12ints = mpi-mem and r12ints_file
to a file on a GPFS file system.





Integral object



At the moment, MBPT2_R12 objects require specific specialization of Integral,
IntegralCints. Thus in order to compute MP2-R12 energies, your version of MPQC
needs to be compiled with support for IntegralCints.  A free, open-source
library called libint is a prerequisite for IntegralCints\if html (see \ref compile)\endif.
In order to use IntegralCints as the default Integral object,
add -integral ":()" to the command line,
or set environmental variable INTEGRAL to ":()".



\section mpqccca Special Notes for CCA Components



Common Component Architecture (CCA)

Portions of MPQC functionality are being packaged into CCA components.
For general overviews of CCA technology and framework usage, please see 
www.cca-forum.org (the tutorial in particular) and the 
cca-chem-apps 
documentation.
MPQC components may be utilized directly within the ccaffeine framework, while some 
components may be instantiated and used within MPQC itself, making use of an embedded
CCA framework.





CCA Runtime Environment

For MPQC runs utilizing embedded components, the runtime environment for the CCA
framework must be specified.
The colon-separated path used to locate component libraries must be specified either 
using the -cca-path command-line option or using the cca_path key 
within the mpqc section of a keyval input.
The colon-separated list of component sidl class names which will be referenced within the
input must be specified using either the -cca-load command-line option or using
the cca_load key within the mpqc section of a keyval input.
If defaults for the cca-path and cca-load options are desired, do_cca must be 
set to yes in the keyval input.

*/
mpqc-2.3.1/src/bin/mpqc/mpqcrunproc0000755001335200001440000000174010216216051016624 0ustar  cljanssusers#!/bin/bash

# This script starts up a single MPI process.
# It is used in parallel environments where it
# is difficult to set up environment variables
# or command line arguments that contain special
# shell characters.

mpqc=$1 && shift
messagegrp=$1 && shift
threadgrp=$1 && shift
memorygrp=$1 && shift
integral=$1 && shift

function isodecode() {
  str=$1 && shift
  echo $str | sed -e 's/%20/ /g' \
                  -e 's/%3c//g' \
                  -e 's/%5b/[/g' -e 's/%5d/]/g' \
                  -e 's/%24/$/g' \
                  -e 's/%38/:/g' \
                  -e 's/%28/(/g' -e 's/%29/)/g' \
                  -e 's/%25/%/g'
}

if [ "$messagegrp" != none ]; then
  export MESSAGEGRP=`isodecode $messagegrp`
fi

if [ "$threadgrp" != none ]; then
  export THREADGRP=`isodecode $threadgrp`
fi

if [ "$memorygrp" != none ]; then
  export MEMORYGRP=`isodecode $memorygrp`
fi

if [ "$integral" != none ]; then
  export INTEGRAL=`isodecode $integral`
fi


$mpqc $*

mpqc-2.3.1/src/bin/mpqc/mpqcsimp.dox0000644001335200001440000002006610276553544016715 0ustar  cljanssusers
/** \page mpqcsimp Simple Input

The simple input format consists of keywords followed by a ":" followed by
a value.  The keywords are case sensitive.  The values might be modified by
options found in parenthesis.  For example, the following input performs an
optimization of water using density functional theory with the B3LYP
exchange-correlation functional:


\% B3LYP optimization of water
optimize: yes
method: KS (xc = B3LYP)
basis: 3-21G*
molecule: (angstrom)
    O    0.172   0.000   0.000
    H    0.745   0.000   0.754
    H    0.745   0.000  -0.754





Comments begin with a % and continue to the end of the line.
Basis set names containing special characters, such as a space
or parentheses, must be quoted inside a pair of double quotes.
The accepted keywords are:





molecule
 Gives the atoms types and coordinates.  The
  following options can be used

  

     
bohr
 The coordinates are given in Bohr.
     
angstrom
  The coordinates are given in Angstroms (the default).
     
charge
  This option can be given after an "element x y z"
                  quadruple.  This will override the charge on the
                  atom.  For example, (charge = 0) can be given
                  for the ghost atoms in a counterpoise correction
                  calculation.
  



multiplicity
 Gives the multiplicity of the molecule.  The
  default is 1.


optimize
 If yes, then an optimization will be
  performed.  The default is no.  The following options can be
  given.

  

     
cartesian
 Use Cartesian coordinates.
     
internal
 Use internal coordinates.
     
redundant
 Use redundant internal coordinates.
  



gradient
 If yes, then a gradient calculation will
  be performed.  The default is no.


frequencies
 If yes, then the frequencies will be
  obtained.  The default is no.


charge
 Specificies the charge on the molecule.  The
  default is 0.


method
 Specifices the method.  There is no default and the
  possible values are:

   


     
HF
 Hartree-Fock.  Unrestricted HF is used if
        multiplicity > 1
     
RHF
 Restricted Hartree-Fock.
     
UHF
 Unrestricted Hartree-Fock.
     
KS
 Kohn-Sham.  Unrestricted KS is used if
        multiplicity > 1
     
RKS
 Restricted Kohn-Sham.
     
UKS
 Unrestricted Kohn-Sham.
     
MP2
 Second order Moeller-Plesset perturbation theory.
                Only available for multiplicity = 1.
     
MP2-R12/A
 The A version of MP2-R12.
                Only available for multiplicity = 1.
                An auxiliary basis may be specified.
                No gradient, optimization, or frequencies are possible.
     
MP2-R12/A'
 The A' version of MP2-R12.
                Only available for multiplicity = 1.
                An auxiliary basis may be specified.
                No gradient, optimization, or frequencies are possible.
     
ZAPT2
  Z-averaged perturbation theory.
                Only available for multiplicity > 1.  No gradient,
                optimization, or frequencies are possible.
   


   The following options are valid with the KS, RKS, and
   UKS methods:

   

     
grid
 Specifies the grid to be used for numerical
        integrations.  The following values can be given:
        

           
xcoarse

           
coarse

           
medium

           
fine

           
xfine

           
ultrafine

        

     
xc
 Specifies the exchange-correlation functional.
        There is no default.  See the table in the StdDenFunctional
        class documentation for the possible values.
   


   The following options are valid with the MP2-R12/A and
   MP2-R12/A' methods.  These options are mutually exclusive:

   

     
abs
Use the standard Auxiliary Basis Set method.
     
abs+
Use the standard Auxiliary Basis Set method,
                          but use the union of the orbital and the
                          given auxiliary basis as the actual auxiliary
                          basis set used.
     
cabs
Use the Complementary Auxiliary Basis Set method.
     
cabs+
Use the Complementary Auxiliary Basis Set method,
                          but use the union of the orbital and the
                          given auxiliary basis as the actual auxiliary
                          basis set used.
   


   The following options are valid with the
   MP2-R12/A' method:

   

     
ebc
Assume the Extended Brillion Condition to hold.
                         This is the default.
     
gbc
Assume the Generalized Brillion Condition to hold.
                         This is the default.
     
!ebc
Do not assume the Extended Brillion Condition
                          to hold.
     
!gbc
Do not assume the Generalized Brillion Condition
                          to hold.
   



basis
 Specifies the basis set.  There is no default.  See
  the table in the GaussianBasisSet class documentation for the
  available basis sets.


auxbasis
 Specifies the auxiliary basis set for MP2-R12
  methods.  There is no default.  See the table in the GaussianBasisSet
  class documentation for the available basis sets.


restart
 Set to yes to restart an optimization.
  The default is no.


checkpoint
 Set to no to not save checkpoint files
  during an optimization.  The default is yes.


symmetry
 Specifices the Schoenflies symbol of the point
  group of the molecule.  The default is auto, which will cause to
  program to find the highest order Abelian subgroup of the molecule.


docc
 Gives the number of doubly occupied orbitals in each
  each irreducible representation in a parenthesized list.  The symmetry
  must be specified and not be auto.  The method must be
  restricted.


socc
 Gives the number of single occupied orbitals in each
  each irreducible representation in a parenthesized list.  The symmetry
  must be specified and not be auto.  The method must be
  restricted.


alpha
 Gives the number of alpha occupied orbitals in each
  each irreducible representation in a parenthesized list.  The symmetry
  must be specified and not be auto.  The method must be
  unrestricted.


beta
 Gives the number of beta occupied orbitals in each
  each irreducible representation in a parenthesized list.  The symmetry
  must be specified and not be auto.  The method must be
  unrestricted.


frozen_docc
 Gives the number of frozen core orbitals.  Can
  be either a single integer or a parenthesized list giving the frozen core
  orbitals in each irreducible representation.  In the latter case the
  symmetry must be given and not be auto.


frozen_uocc
 Gives the number of frozen virtual orbitals.
  Can be either a single integer or a parenthesized list giving the frozen
  virtual orbitals in each irreducible representation.  In the latter case
  the symmetry must be given and not be auto.


memory
 Gives a hint for the amount of memory in bytes that
  can be used.  This is typically a lower bound, more memory will be used
  in practice and the exact amount cannot be precisely controlled.  The
  format is a fixed or floating point number optionally followed (without
  spaces) by one of the following suffixes: KB, MB, GB, KIB, MIB, or GIB.




*/
mpqc-2.3.1/src/bin/mpqc/mpqcval.dox0000644001335200001440000001234710277731156016530 0ustar  cljanssusers/** \page mpqcval Validating MPQC

 After you compile MPQC, you should run the validation suite.
You should also run the validation suite if you upgrade your operating
system software, since this could change shared libraries that are linking
with MPQC and could affect the results.
Note that the reference validation suite has not been verified
relative to an independent code, except for a few spot checks.  If you find
that MPQC doesn't produce the same answer as another quantum chemistry
program that you trust, then please promptly notify us and send all the
details.

 The top-level Makefile has several targets that can be used to check
an MPQC build.  MPQC must be built before one of these targets is used:


  
check
The same as check0 below.  This
                        is only available from the top-level directory
                        and src/bin/mpqc/validate.
  
check0
Run the smallest MPQC verification suite.
                        It tests basic functionality.  This
                        is only available from the top-level directory
                        and src/bin/mpqc/validate.
  
check1
Run the intermediate MPQC verification suite.
                        It runs most of the tests, only leaving out
                        very expensive runs.  This
                        is only available from the top-level directory
                        and src/bin/mpqc/validate.
  
check2
Run the complete MPQC verification suite.
                        Depending on the compilation and runtime
                        environment, tests that are not expected
                        to work will be omitted.  This
                        is only available from the top-level directory
                        and src/bin/mpqc/validate.
  
check_clean
Remove MPQC verification suite output files.
                        This is only available from the top-level directory
                        and src/bin/mpqc/validate.
  
testbuild
Verify that a variety of small test programs
                        compile.  If static libraries are used, this
                        will require a substantial amount of disk space.
  
testrun
Run a variety of small test programs.  This
                        will build them if necessary.



The check targets will run mpqc with the mpqcrun (see \ref mpqcrun)
command.  You can give arguments to mpqcrun by setting
the MPQCRUN_ARGS variable on the make command line.

The verification suite is in src/bin/mpqc/validate.  After running
it, the output files can be found in src/bin/mpqc/validate/run.
The check targets will compare outputs that your build produced to
the reference files in src/bin/mpqc/validate/ref.  The input files
can be found with the reference files.
For each comparison, first the status (ok,
missing, or failed) for each file is printed.  If both
statuses are ok then an E: is printed followed by the
number of digits to which the energies agree.  If they agree to all digits
99 is printed.  If a gradient was computed, then Grad: is
printed followed by the number of digits to which the gradients in least
agreement agree.  Other properties checked in this way include frequencies,
diagnostics, and populations.

  If two numbers do not agree to the expected accuracy, then an asterisk,
*, is printed after the number of digits in agreement.

  Finally, you can do a detailed comparison of the contents of the
ref and run subdirectories by typing make diff.

The input files in the verification suite are divided into several categories:


  
h2o
These are simple tests that exercise many of MPQC's
        features.

  
h2omp2
Tests that further exercise MP2.

  
h2ofrq
Tests of H2O frequencies with a variety
        of methods.

  
mbpt
These tests exercise MP2 as well as the open-shell
        perturbation theory methods.  The various available
        algorithms are tested as well.

  
ckpt
Tests the checkpoint and restart capabilities.

  
symm1
Tests of point group symmetry.

  
symm2
More point group symmetry tests.  These use basis
        sets with higher angular momentum than #symm1#.

  
symm3
Tests automatic point group determination.

  
basis1
A variety of basis sets are tested for first row
        atoms along with hydrogen and helium.

  
basis2
Basis sets test for second row atoms.

  
methods
Basic tests of several of MPQC's methods.

  
clscf
More tests of methods based on CLSCF.

  
hsosscf
More tests of methods based on HSOSSCF.

  
uscf
More tests of methods based on UnrestrictedSCF.

  
dft
More tests of the CLKS method.

  
mp2r12
More tests of MP2-R12.

  
ccaintv3
Tests of embedded CCA integrals components using intv3.

  
ccacints
Tests of embedded CCA integrals components using cints.




*/
mpqc-2.3.1/src/bin/mpqc/mpqcwar.dox0000644001335200001440000000040707333615132016523 0ustar  cljanssusers/** \page mpqcwar MPQC Warranty

MPQC is distributed in the hope that it will be useful, but WITHOUT ANY
WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
FOR A PARTICULAR PURPOSE.  See the GNU General Public License for more
details.

*/
mpqc-2.3.1/src/bin/mpqc/parse.cc0000644001335200001440000012653710410320760015761 0ustar  cljanssusers/* A Bison parser, made by GNU Bison 1.875d.  */

/* Skeleton parser for Yacc-like parsing with Bison,
   Copyright (C) 1984, 1989, 1990, 2000, 2001, 2002, 2003, 2004 Free Software Foundation, Inc.

   This program is free software; you can redistribute it and/or modify
   it under the terms of the GNU General Public License as published by
   the Free Software Foundation; either version 2, or (at your option)
   any later version.

   This program is distributed in the hope that it will be useful,
   but WITHOUT ANY WARRANTY; without even the implied warranty of
   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
   GNU General Public License for more details.

   You should have received a copy of the GNU General Public License
   along with this program; if not, write to the Free Software
   Foundation, Inc., 59 Temple Place - Suite 330,
   Boston, MA 02111-1307, USA.  */

/* As a special exception, when this file is copied by Bison into a
   Bison output file, you may use that output file without restriction.
   This special exception was added by the Free Software Foundation
   in version 1.24 of Bison.  */

/* Written by Richard Stallman by simplifying the original so called
   ``semantic'' parser.  */

/* All symbols defined below should begin with yy or YY, to avoid
   infringing on user name space.  This should be done even for local
   variables, as they might otherwise be expanded by user macros.
   There are some unavoidable exceptions within include files to
   define necessary library symbols; they are noted "INFRINGES ON
   USER NAME SPACE" below.  */

/* Identify Bison output.  */
#define YYBISON 1

/* Skeleton name.  */
#define YYSKELETON_NAME "yacc.c"

/* Pure parsers.  */
#define YYPURE 0

/* Using locations.  */
#define YYLSP_NEEDED 0



/* Tokens.  */
#ifndef YYTOKENTYPE
# define YYTOKENTYPE
   /* Put the tokens into the symbol table, so that GDB and other debuggers
      know about them.  */
   enum yytokentype {
     T_EBC = 258,
     T_GBC = 259,
     T_CABS = 260,
     T_CABSP = 261,
     T_ABS = 262,
     T_ABSP = 263,
     T_NOT = 264,
     T_MOLECULE = 265,
     T_MULTIPLICITY = 266,
     T_CHARGE = 267,
     T_METHOD = 268,
     T_BASIS = 269,
     T_AUXBASIS = 270,
     T_EQUALS = 271,
     T_OPTIMIZE = 272,
     T_GRADIENT = 273,
     T_BEG_OPT = 274,
     T_END_OPT = 275,
     T_CARTESIAN = 276,
     T_INTERNAL = 277,
     T_REDUNDANT = 278,
     T_RESTART = 279,
     T_CHECKPOINT = 280,
     T_COLON = 281,
     T_XC = 282,
     T_SYMMETRY = 283,
     T_MEMORY = 284,
     T_BOHR = 285,
     T_ANGSTROM = 286,
     T_GRID = 287,
     T_FREQUENCIES = 288,
     T_DOCC = 289,
     T_SOCC = 290,
     T_FROZEN_DOCC = 291,
     T_FROZEN_UOCC = 292,
     T_ALPHA = 293,
     T_BETA = 294,
     T_OO_INPUT_KEYWORD = 295,
     T_STRING = 296,
     T_BOOL = 297
   };
#endif
#define T_EBC 258
#define T_GBC 259
#define T_CABS 260
#define T_CABSP 261
#define T_ABS 262
#define T_ABSP 263
#define T_NOT 264
#define T_MOLECULE 265
#define T_MULTIPLICITY 266
#define T_CHARGE 267
#define T_METHOD 268
#define T_BASIS 269
#define T_AUXBASIS 270
#define T_EQUALS 271
#define T_OPTIMIZE 272
#define T_GRADIENT 273
#define T_BEG_OPT 274
#define T_END_OPT 275
#define T_CARTESIAN 276
#define T_INTERNAL 277
#define T_REDUNDANT 278
#define T_RESTART 279
#define T_CHECKPOINT 280
#define T_COLON 281
#define T_XC 282
#define T_SYMMETRY 283
#define T_MEMORY 284
#define T_BOHR 285
#define T_ANGSTROM 286
#define T_GRID 287
#define T_FREQUENCIES 288
#define T_DOCC 289
#define T_SOCC 290
#define T_FROZEN_DOCC 291
#define T_FROZEN_UOCC 292
#define T_ALPHA 293
#define T_BETA 294
#define T_OO_INPUT_KEYWORD 295
#define T_STRING 296
#define T_BOOL 297




/* Copy the first part of user declarations.  */
#line 1 "parse.yy"

#ifdef DEC
#include 
#else
#include 
#endif
#include 
#ifdef BISON
#define YYDEBUG 0
#if YYDEBUG != 0
int yydebug =1;
#endif /* YYDEBUG != 0 */
#endif /* BISON */
#if defined(SABER)
#define xmalloc malloc
#endif
#if defined(SGI)
#include 
#endif
#include "mpqcin.h"
#define yyerror sc::MPQCIn::yerror
#define yyparse sc::MPQCIn::yparse
#define yylex sc::MPQCIn::ylex
#define yynerrs MPQCInyynerrs
#define yychar MPQCInyychar


/* Enabling traces.  */
#ifndef YYDEBUG
# define YYDEBUG 0
#endif

/* Enabling verbose error messages.  */
#ifdef YYERROR_VERBOSE
# undef YYERROR_VERBOSE
# define YYERROR_VERBOSE 1
#else
# define YYERROR_VERBOSE 0
#endif

#if ! defined (YYSTYPE) && ! defined (YYSTYPE_IS_DECLARED)
#line 28 "parse.yy"
typedef union YYSTYPE {
  char *str;
  int i;
  std::vector *nniv;
  } YYSTYPE;
/* Line 191 of yacc.c.  */
#line 193 "parse.tmp.cc"
# define yystype YYSTYPE /* obsolescent; will be withdrawn */
# define YYSTYPE_IS_DECLARED 1
# define YYSTYPE_IS_TRIVIAL 1
#endif



/* Copy the second part of user declarations.  */


/* Line 214 of yacc.c.  */
#line 205 "parse.tmp.cc"

#if ! defined (yyoverflow) || YYERROR_VERBOSE

# ifndef YYFREE
#  define YYFREE free
# endif
# ifndef YYMALLOC
#  define YYMALLOC malloc
# endif

/* The parser invokes alloca or malloc; define the necessary symbols.  */

# ifdef YYSTACK_USE_ALLOCA
#  if YYSTACK_USE_ALLOCA
#   define YYSTACK_ALLOC alloca
#  endif
# else
#  if defined (alloca) || defined (_ALLOCA_H)
#   define YYSTACK_ALLOC alloca
#  else
#   ifdef __GNUC__
#    define YYSTACK_ALLOC __builtin_alloca
#   endif
#  endif
# endif

# ifdef YYSTACK_ALLOC
   /* Pacify GCC's `empty if-body' warning. */
#  define YYSTACK_FREE(Ptr) do { /* empty */; } while (0)
# else
#  if defined (__STDC__) || defined (__cplusplus)
#   include  /* INFRINGES ON USER NAME SPACE */
#   define YYSIZE_T size_t
#  endif
#  define YYSTACK_ALLOC YYMALLOC
#  define YYSTACK_FREE YYFREE
# endif
#endif /* ! defined (yyoverflow) || YYERROR_VERBOSE */


#if (! defined (yyoverflow) \
     && (! defined (__cplusplus) \
	 || (defined (YYSTYPE_IS_TRIVIAL) && YYSTYPE_IS_TRIVIAL)))

/* A type that is properly aligned for any stack member.  */
union yyalloc
{
  short int yyss;
  YYSTYPE yyvs;
  };

/* The size of the maximum gap between one aligned stack and the next.  */
# define YYSTACK_GAP_MAXIMUM (sizeof (union yyalloc) - 1)

/* The size of an array large to enough to hold all stacks, each with
   N elements.  */
# define YYSTACK_BYTES(N) \
     ((N) * (sizeof (short int) + sizeof (YYSTYPE))			\
      + YYSTACK_GAP_MAXIMUM)

/* Copy COUNT objects from FROM to TO.  The source and destination do
   not overlap.  */
# ifndef YYCOPY
#  if defined (__GNUC__) && 1 < __GNUC__
#   define YYCOPY(To, From, Count) \
      __builtin_memcpy (To, From, (Count) * sizeof (*(From)))
#  else
#   define YYCOPY(To, From, Count)		\
      do					\
	{					\
	  register YYSIZE_T yyi;		\
	  for (yyi = 0; yyi < (Count); yyi++)	\
	    (To)[yyi] = (From)[yyi];		\
	}					\
      while (0)
#  endif
# endif

/* Relocate STACK from its old location to the new one.  The
   local variables YYSIZE and YYSTACKSIZE give the old and new number of
   elements in the stack, and YYPTR gives the new location of the
   stack.  Advance YYPTR to a properly aligned location for the next
   stack.  */
# define YYSTACK_RELOCATE(Stack)					\
    do									\
      {									\
	YYSIZE_T yynewbytes;						\
	YYCOPY (&yyptr->Stack, Stack, yysize);				\
	Stack = &yyptr->Stack;						\
	yynewbytes = yystacksize * sizeof (*Stack) + YYSTACK_GAP_MAXIMUM; \
	yyptr += yynewbytes / sizeof (*yyptr);				\
      }									\
    while (0)

#endif

#if defined (__STDC__) || defined (__cplusplus)
   typedef signed char yysigned_char;
#else
   typedef short int yysigned_char;
#endif

/* YYFINAL -- State number of the termination state. */
#define YYFINAL  3
/* YYLAST -- Last index in YYTABLE.  */
#define YYLAST   96

/* YYNTOKENS -- Number of terminals. */
#define YYNTOKENS  43
/* YYNNTS -- Number of nonterminals. */
#define YYNNTS  24
/* YYNRULES -- Number of rules. */
#define YYNRULES  66
/* YYNRULES -- Number of states. */
#define YYNSTATES  119

/* YYTRANSLATE(YYLEX) -- Bison symbol number corresponding to YYLEX.  */
#define YYUNDEFTOK  2
#define YYMAXUTOK   297

#define YYTRANSLATE(YYX) 						\
  ((unsigned int) (YYX) <= YYMAXUTOK ? yytranslate[YYX] : YYUNDEFTOK)

/* YYTRANSLATE[YYLEX] -- Bison symbol number corresponding to YYLEX.  */
static const unsigned char yytranslate[] =
{
       0,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     1,     2,     3,     4,
       5,     6,     7,     8,     9,    10,    11,    12,    13,    14,
      15,    16,    17,    18,    19,    20,    21,    22,    23,    24,
      25,    26,    27,    28,    29,    30,    31,    32,    33,    34,
      35,    36,    37,    38,    39,    40,    41,    42
};

#if YYDEBUG
/* YYPRHS[YYN] -- Index of the first RHS symbol of rule number YYN in
   YYRHS.  */
static const unsigned char yyprhs[] =
{
       0,     0,     3,     5,     8,     9,    10,    15,    19,    23,
      27,    32,    36,    40,    45,    49,    53,    57,    61,    65,
      69,    73,    77,    81,    85,    89,    91,    95,    98,    99,
     103,   104,   107,   108,   110,   112,   114,   117,   120,   121,
     127,   131,   132,   135,   136,   140,   144,   145,   148,   149,
     151,   153,   157,   158,   161,   162,   166,   170,   172,   174,
     177,   180,   182,   184,   186,   188,   190
};

/* YYRHS -- A `-1'-separated list of the rules' RHS. */
static const yysigned_char yyrhs[] =
{
      44,     0,    -1,    45,    -1,    45,    46,    -1,    -1,    -1,
      10,    26,    47,    53,    -1,    11,    26,    65,    -1,    29,
      26,    65,    -1,    12,    26,    65,    -1,    13,    26,    65,
      62,    -1,    14,    26,    65,    -1,    15,    26,    65,    -1,
      17,    26,    66,    50,    -1,    18,    26,    66,    -1,    33,
      26,    66,    -1,    24,    26,    66,    -1,    25,    26,    66,
      -1,    28,    26,    65,    -1,    34,    26,    48,    -1,    35,
      26,    48,    -1,    38,    26,    48,    -1,    39,    26,    48,
      -1,    36,    26,    48,    -1,    37,    26,    48,    -1,    65,
      -1,    19,    49,    20,    -1,    49,    65,    -1,    -1,    19,
      51,    20,    -1,    -1,    51,    52,    -1,    -1,    21,    -1,
      22,    -1,    23,    -1,    59,    54,    -1,    54,    55,    -1,
      -1,    65,    65,    65,    65,    56,    -1,    19,    57,    20,
      -1,    -1,    57,    58,    -1,    -1,    12,    16,    65,    -1,
      19,    60,    20,    -1,    -1,    60,    61,    -1,    -1,    30,
      -1,    31,    -1,    19,    63,    20,    -1,    -1,    63,    64,
      -1,    -1,    27,    16,    65,    -1,    32,    16,    65,    -1,
       3,    -1,     4,    -1,     9,     3,    -1,     9,     4,    -1,
       5,    -1,     7,    -1,     6,    -1,     8,    -1,    41,    -1,
      42,    -1
};

/* YYRLINE[YYN] -- source line where rule number YYN was defined.  */
static const unsigned char yyrline[] =
{
       0,    50,    50,    53,    54,    57,    57,    59,    61,    63,
      65,    67,    69,    71,    73,    75,    77,    79,    81,    83,
      85,    87,    89,    91,    93,    98,    99,   104,   105,   109,
     110,   114,   115,   119,   120,   121,   124,   127,   128,   131,
     136,   137,   141,   142,   146,   150,   151,   155,   156,   160,
     161,   165,   166,   170,   171,   175,   176,   177,   178,   179,
     180,   181,   182,   183,   184,   187,   190
};
#endif

#if YYDEBUG || YYERROR_VERBOSE
/* YYTNME[SYMBOL-NUM] -- String name of the symbol SYMBOL-NUM.
   First, the terminals, then, starting at YYNTOKENS, nonterminals. */
static const char *const yytname[] =
{
  "$end", "error", "$undefined", "T_EBC", "T_GBC", "T_CABS", "T_CABSP",
  "T_ABS", "T_ABSP", "T_NOT", "T_MOLECULE", "T_MULTIPLICITY", "T_CHARGE",
  "T_METHOD", "T_BASIS", "T_AUXBASIS", "T_EQUALS", "T_OPTIMIZE",
  "T_GRADIENT", "T_BEG_OPT", "T_END_OPT", "T_CARTESIAN", "T_INTERNAL",
  "T_REDUNDANT", "T_RESTART", "T_CHECKPOINT", "T_COLON", "T_XC",
  "T_SYMMETRY", "T_MEMORY", "T_BOHR", "T_ANGSTROM", "T_GRID",
  "T_FREQUENCIES", "T_DOCC", "T_SOCC", "T_FROZEN_DOCC", "T_FROZEN_UOCC",
  "T_ALPHA", "T_BETA", "T_OO_INPUT_KEYWORD", "T_STRING", "T_BOOL",
  "$accept", "input", "assignments", "assignment", "@1",
  "nonnegative_int_vector", "nonnegative_int_sequence",
  "optimize_options_list", "optimize_options", "optimize_option",
  "molecule", "atoms", "atom", "atom_options_list", "atom_options",
  "atom_option", "molecule_options_list", "molecule_options",
  "molecule_option", "method_options_list", "method_options",
  "method_option", "string", "bool", 0
};
#endif

# ifdef YYPRINT
/* YYTOKNUM[YYLEX-NUM] -- Internal token number corresponding to
   token YYLEX-NUM.  */
static const unsigned short int yytoknum[] =
{
       0,   256,   257,   258,   259,   260,   261,   262,   263,   264,
     265,   266,   267,   268,   269,   270,   271,   272,   273,   274,
     275,   276,   277,   278,   279,   280,   281,   282,   283,   284,
     285,   286,   287,   288,   289,   290,   291,   292,   293,   294,
     295,   296,   297
};
# endif

/* YYR1[YYN] -- Symbol number of symbol that rule YYN derives.  */
static const unsigned char yyr1[] =
{
       0,    43,    44,    45,    45,    47,    46,    46,    46,    46,
      46,    46,    46,    46,    46,    46,    46,    46,    46,    46,
      46,    46,    46,    46,    46,    48,    48,    49,    49,    50,
      50,    51,    51,    52,    52,    52,    53,    54,    54,    55,
      56,    56,    57,    57,    58,    59,    59,    60,    60,    61,
      61,    62,    62,    63,    63,    64,    64,    64,    64,    64,
      64,    64,    64,    64,    64,    65,    66
};

/* YYR2[YYN] -- Number of symbols composing right hand side of rule YYN.  */
static const unsigned char yyr2[] =
{
       0,     2,     1,     2,     0,     0,     4,     3,     3,     3,
       4,     3,     3,     4,     3,     3,     3,     3,     3,     3,
       3,     3,     3,     3,     3,     1,     3,     2,     0,     3,
       0,     2,     0,     1,     1,     1,     2,     2,     0,     5,
       3,     0,     2,     0,     3,     3,     0,     2,     0,     1,
       1,     3,     0,     2,     0,     3,     3,     1,     1,     2,
       2,     1,     1,     1,     1,     1,     1
};

/* YYDEFACT[STATE-NAME] -- Default rule to reduce with in state
   STATE-NUM when YYTABLE doesn't specify something else to do.  Zero
   means the default is an error.  */
static const unsigned char yydefact[] =
{
       4,     0,     2,     1,     0,     0,     0,     0,     0,     0,
       0,     0,     0,     0,     0,     0,     0,     0,     0,     0,
       0,     0,     0,     3,     5,     0,     0,     0,     0,     0,
       0,     0,     0,     0,     0,     0,     0,     0,     0,     0,
       0,     0,     0,    46,    65,     7,     9,    52,    11,    12,
      66,    30,    14,    16,    17,    18,     8,    15,    28,    19,
      25,    20,    23,    24,    21,    22,    48,     6,    38,    54,
      10,    32,    13,     0,     0,    36,     0,     0,    26,    27,
      45,    49,    50,    47,    37,     0,    57,    58,    61,    63,
      62,    64,     0,    51,     0,     0,    53,    29,    33,    34,
      35,    31,     0,    59,    60,     0,     0,     0,    55,    56,
      41,    43,    39,     0,     0,    40,    42,     0,    44
};

/* YYDEFGOTO[NTERM-NUM]. */
static const yysigned_char yydefgoto[] =
{
      -1,     1,     2,    23,    43,    59,    73,    72,    77,   101,
      67,    75,    84,   112,   113,   116,    68,    74,    83,    70,
      76,    96,    60,    51
};

/* YYPACT[STATE-NUM] -- Index in YYTABLE of the portion describing
   STATE-NUM.  */
#define YYPACT_NINF -26
static const yysigned_char yypact[] =
{
     -26,     6,     1,   -26,   -18,    -9,    -2,    23,    28,    29,
      31,    40,    42,    43,    50,    52,    53,    57,    58,    59,
      60,    61,    62,   -26,   -26,    18,    18,    18,    18,    18,
      25,    25,    25,    25,    18,    18,    25,   -14,   -14,   -14,
     -14,   -14,   -14,    70,   -26,   -26,   -26,    71,   -26,   -26,
     -26,    72,   -26,   -26,   -26,   -26,   -26,   -26,   -26,   -26,
     -26,   -26,   -26,   -26,   -26,   -26,   -26,   -26,   -26,   -26,
     -26,   -26,   -26,   -13,     2,    18,    38,    41,   -26,   -26,
     -26,   -26,   -26,   -26,   -26,    18,   -26,   -26,   -26,   -26,
     -26,   -26,    17,   -26,    77,    78,   -26,   -26,   -26,   -26,
     -26,   -26,    18,   -26,   -26,    18,    18,    18,   -26,   -26,
      76,   -26,   -26,    11,    80,   -26,   -26,    18,   -26
};

/* YYPGOTO[NTERM-NUM].  */
static const yysigned_char yypgoto[] =
{
     -26,   -26,   -26,   -26,   -26,    33,   -26,   -26,   -26,   -26,
     -26,   -26,   -26,   -26,   -26,   -26,   -26,   -26,   -26,   -26,
     -26,   -26,   -25,    20
};

/* YYTABLE[YYPACT[STATE-NUM]].  What to do in state STATE-NUM.  If
   positive, shift that token.  If negative, reduce the rule which
   number is the opposite.  If zero, do what YYDEFACT says.
   If YYTABLE_NINF, syntax error.  */
#define YYTABLE_NINF -1
static const unsigned char yytable[] =
{
      45,    46,    47,    48,    49,    58,     3,    78,    24,    55,
      56,     4,     5,     6,     7,     8,     9,    25,    10,    11,
     103,   104,    80,   114,    26,    12,    13,    44,    44,    14,
      15,   115,    81,    82,    16,    17,    18,    19,    20,    21,
      22,    86,    87,    88,    89,    90,    91,    92,    79,    27,
      85,    52,    53,    54,    28,    29,    57,    30,    93,    44,
     102,    97,    98,    99,   100,    94,    31,    50,    32,    33,
      95,    61,    62,    63,    64,    65,    34,   107,    35,    36,
     108,   109,   110,    37,    38,    39,    40,    41,    42,    66,
      69,    71,   118,   105,   106,   111,   117
};

static const unsigned char yycheck[] =
{
      25,    26,    27,    28,    29,    19,     0,    20,    26,    34,
      35,    10,    11,    12,    13,    14,    15,    26,    17,    18,
       3,     4,    20,    12,    26,    24,    25,    41,    41,    28,
      29,    20,    30,    31,    33,    34,    35,    36,    37,    38,
      39,     3,     4,     5,     6,     7,     8,     9,    73,    26,
      75,    31,    32,    33,    26,    26,    36,    26,    20,    41,
      85,    20,    21,    22,    23,    27,    26,    42,    26,    26,
      32,    38,    39,    40,    41,    42,    26,   102,    26,    26,
     105,   106,   107,    26,    26,    26,    26,    26,    26,    19,
      19,    19,   117,    16,    16,    19,    16
};

/* YYSTOS[STATE-NUM] -- The (internal number of the) accessing
   symbol of state STATE-NUM.  */
static const unsigned char yystos[] =
{
       0,    44,    45,     0,    10,    11,    12,    13,    14,    15,
      17,    18,    24,    25,    28,    29,    33,    34,    35,    36,
      37,    38,    39,    46,    26,    26,    26,    26,    26,    26,
      26,    26,    26,    26,    26,    26,    26,    26,    26,    26,
      26,    26,    26,    47,    41,    65,    65,    65,    65,    65,
      42,    66,    66,    66,    66,    65,    65,    66,    19,    48,
      65,    48,    48,    48,    48,    48,    19,    53,    59,    19,
      62,    19,    50,    49,    60,    54,    63,    51,    20,    65,
      20,    30,    31,    61,    55,    65,     3,     4,     5,     6,
       7,     8,     9,    20,    27,    32,    64,    20,    21,    22,
      23,    52,    65,     3,     4,    16,    16,    65,    65,    65,
      65,    19,    56,    57,    12,    20,    58,    16,    65
};

#if ! defined (YYSIZE_T) && defined (__SIZE_TYPE__)
# define YYSIZE_T __SIZE_TYPE__
#endif
#if ! defined (YYSIZE_T) && defined (size_t)
# define YYSIZE_T size_t
#endif
#if ! defined (YYSIZE_T)
# if defined (__STDC__) || defined (__cplusplus)
#  include  /* INFRINGES ON USER NAME SPACE */
#  define YYSIZE_T size_t
# endif
#endif
#if ! defined (YYSIZE_T)
# define YYSIZE_T unsigned int
#endif

#define yyerrok		(yyerrstatus = 0)
#define yyclearin	(yychar = YYEMPTY)
#define YYEMPTY		(-2)
#define YYEOF		0

#define YYACCEPT	goto yyacceptlab
#define YYABORT		goto yyabortlab
#define YYERROR		goto yyerrorlab


/* Like YYERROR except do call yyerror.  This remains here temporarily
   to ease the transition to the new meaning of YYERROR, for GCC.
   Once GCC version 2 has supplanted version 1, this can go.  */

#define YYFAIL		goto yyerrlab

#define YYRECOVERING()  (!!yyerrstatus)

#define YYBACKUP(Token, Value)					\
do								\
  if (yychar == YYEMPTY && yylen == 1)				\
    {								\
      yychar = (Token);						\
      MPQCInylval = (Value);						\
      yytoken = YYTRANSLATE (yychar);				\
      YYPOPSTACK;						\
      goto yybackup;						\
    }								\
  else								\
    { 								\
      yyerror ("syntax error: cannot back up");\
      YYERROR;							\
    }								\
while (0)

#define YYTERROR	1
#define YYERRCODE	256

/* YYLLOC_DEFAULT -- Compute the default location (before the actions
   are run).  */

#ifndef YYLLOC_DEFAULT
# define YYLLOC_DEFAULT(Current, Rhs, N)		\
   ((Current).first_line   = (Rhs)[1].first_line,	\
    (Current).first_column = (Rhs)[1].first_column,	\
    (Current).last_line    = (Rhs)[N].last_line,	\
    (Current).last_column  = (Rhs)[N].last_column)
#endif

/* YYLEX -- calling `yylex' with the right arguments.  */

#ifdef YYLEX_PARAM
# define YYLEX yylex (YYLEX_PARAM)
#else
# define YYLEX yylex ()
#endif

/* Enable debugging if requested.  */
#if YYDEBUG

# ifndef YYFPRINTF
#  include  /* INFRINGES ON USER NAME SPACE */
#  define YYFPRINTF fprintf
# endif

# define YYDPRINTF(Args)			\
do {						\
  if (yydebug)					\
    YYFPRINTF Args;				\
} while (0)

# define YYDSYMPRINT(Args)			\
do {						\
  if (yydebug)					\
    yysymprint Args;				\
} while (0)

# define YYDSYMPRINTF(Title, Token, Value, Location)		\
do {								\
  if (yydebug)							\
    {								\
      YYFPRINTF (stderr, "%s ", Title);				\
      yysymprint (stderr, 					\
                  Token, Value);	\
      YYFPRINTF (stderr, "\n");					\
    }								\
} while (0)

/*------------------------------------------------------------------.
| yy_stack_print -- Print the state stack from its BOTTOM up to its |
| TOP (included).                                                   |
`------------------------------------------------------------------*/

#if defined (__STDC__) || defined (__cplusplus)
static void
yy_stack_print (short int *bottom, short int *top)
#else
static void
yy_stack_print (bottom, top)
    short int *bottom;
    short int *top;
#endif
{
  YYFPRINTF (stderr, "Stack now");
  for (/* Nothing. */; bottom <= top; ++bottom)
    YYFPRINTF (stderr, " %d", *bottom);
  YYFPRINTF (stderr, "\n");
}

# define YY_STACK_PRINT(Bottom, Top)				\
do {								\
  if (yydebug)							\
    yy_stack_print ((Bottom), (Top));				\
} while (0)


/*------------------------------------------------.
| Report that the YYRULE is going to be reduced.  |
`------------------------------------------------*/

#if defined (__STDC__) || defined (__cplusplus)
static void
yy_reduce_print (int yyrule)
#else
static void
yy_reduce_print (yyrule)
    int yyrule;
#endif
{
  int yyi;
  unsigned int yylno = yyrline[yyrule];
  YYFPRINTF (stderr, "Reducing stack by rule %d (line %u), ",
             yyrule - 1, yylno);
  /* Print the symbols being reduced, and their result.  */
  for (yyi = yyprhs[yyrule]; 0 <= yyrhs[yyi]; yyi++)
    YYFPRINTF (stderr, "%s ", yytname [yyrhs[yyi]]);
  YYFPRINTF (stderr, "-> %s\n", yytname [yyr1[yyrule]]);
}

# define YY_REDUCE_PRINT(Rule)		\
do {					\
  if (yydebug)				\
    yy_reduce_print (Rule);		\
} while (0)

/* Nonzero means print parse trace.  It is left uninitialized so that
   multiple parsers can coexist.  */
int yydebug;
#else /* !YYDEBUG */
# define YYDPRINTF(Args)
# define YYDSYMPRINT(Args)
# define YYDSYMPRINTF(Title, Token, Value, Location)
# define YY_STACK_PRINT(Bottom, Top)
# define YY_REDUCE_PRINT(Rule)
#endif /* !YYDEBUG */


/* YYINITDEPTH -- initial size of the parser's stacks.  */
#ifndef	YYINITDEPTH
# define YYINITDEPTH 200
#endif

/* YYMAXDEPTH -- maximum size the stacks can grow to (effective only
   if the built-in stack extension method is used).

   Do not make this value too large; the results are undefined if
   SIZE_MAX < YYSTACK_BYTES (YYMAXDEPTH)
   evaluated with infinite-precision integer arithmetic.  */

#if defined (YYMAXDEPTH) && YYMAXDEPTH == 0
# undef YYMAXDEPTH
#endif

#ifndef YYMAXDEPTH
# define YYMAXDEPTH 10000
#endif



#if YYERROR_VERBOSE

# ifndef yystrlen
#  if defined (__GLIBC__) && defined (_STRING_H)
#   define yystrlen strlen
#  else
/* Return the length of YYSTR.  */
static YYSIZE_T
#   if defined (__STDC__) || defined (__cplusplus)
yystrlen (const char *yystr)
#   else
yystrlen (yystr)
     const char *yystr;
#   endif
{
  register const char *yys = yystr;

  while (*yys++ != '\0')
    continue;

  return yys - yystr - 1;
}
#  endif
# endif

# ifndef yystpcpy
#  if defined (__GLIBC__) && defined (_STRING_H) && defined (_GNU_SOURCE)
#   define yystpcpy stpcpy
#  else
/* Copy YYSRC to YYDEST, returning the address of the terminating '\0' in
   YYDEST.  */
static char *
#   if defined (__STDC__) || defined (__cplusplus)
yystpcpy (char *yydest, const char *yysrc)
#   else
yystpcpy (yydest, yysrc)
     char *yydest;
     const char *yysrc;
#   endif
{
  register char *yyd = yydest;
  register const char *yys = yysrc;

  while ((*yyd++ = *yys++) != '\0')
    continue;

  return yyd - 1;
}
#  endif
# endif

#endif /* !YYERROR_VERBOSE */



#if YYDEBUG
/*--------------------------------.
| Print this symbol on YYOUTPUT.  |
`--------------------------------*/

#if defined (__STDC__) || defined (__cplusplus)
static void
yysymprint (FILE *yyoutput, int yytype, YYSTYPE *yyvaluep)
#else
static void
yysymprint (yyoutput, yytype, yyvaluep)
    FILE *yyoutput;
    int yytype;
    YYSTYPE *yyvaluep;
#endif
{
  /* Pacify ``unused variable'' warnings.  */
  (void) yyvaluep;

  if (yytype < YYNTOKENS)
    {
      YYFPRINTF (yyoutput, "token %s (", yytname[yytype]);
# ifdef YYPRINT
      YYPRINT (yyoutput, yytoknum[yytype], *yyvaluep);
# endif
    }
  else
    YYFPRINTF (yyoutput, "nterm %s (", yytname[yytype]);

  switch (yytype)
    {
      default:
        break;
    }
  YYFPRINTF (yyoutput, ")");
}

#endif /* ! YYDEBUG */
/*-----------------------------------------------.
| Release the memory associated to this symbol.  |
`-----------------------------------------------*/

#if defined (__STDC__) || defined (__cplusplus)
static void
yydestruct (int yytype, YYSTYPE *yyvaluep)
#else
static void
yydestruct (yytype, yyvaluep)
    int yytype;
    YYSTYPE *yyvaluep;
#endif
{
  /* Pacify ``unused variable'' warnings.  */
  (void) yyvaluep;

  switch (yytype)
    {

      default:
        break;
    }
}


/* Prevent warnings from -Wmissing-prototypes.  */

#ifdef YYPARSE_PARAM
# if defined (__STDC__) || defined (__cplusplus)

# else

# endif
#else /* ! YYPARSE_PARAM */
#if defined (__STDC__) || defined (__cplusplus)

#else

#endif
#endif /* ! YYPARSE_PARAM */



/* The lookahead symbol.  */
int yychar;

/* The semantic value of the lookahead symbol.  */
YYSTYPE MPQCInylval;

/* Number of syntax errors so far.  */
int yynerrs;



/*----------.
| yyparse.  |
`----------*/

#ifdef YYPARSE_PARAM
# if defined (__STDC__) || defined (__cplusplus)
int yyparse (void *YYPARSE_PARAM)
# else
int yyparse (YYPARSE_PARAM)
  void *YYPARSE_PARAM;
# endif
#else /* ! YYPARSE_PARAM */
#if defined (__STDC__) || defined (__cplusplus)
int
yyparse (void)
#else
int
yyparse ()

#endif
#endif
{
  
  register int yystate;
  register int yyn;
  int yyresult;
  /* Number of tokens to shift before error messages enabled.  */
  int yyerrstatus;
  /* Lookahead token as an internal (translated) token number.  */
  int yytoken = 0;

  /* Three stacks and their tools:
     `yyss': related to states,
     `yyvs': related to semantic values,
     `yyls': related to locations.

     Refer to the stacks thru separate pointers, to allow yyoverflow
     to reallocate them elsewhere.  */

  /* The state stack.  */
  short int yyssa[YYINITDEPTH];
  short int *yyss = yyssa;
  register short int *yyssp;

  /* The semantic value stack.  */
  YYSTYPE yyvsa[YYINITDEPTH];
  YYSTYPE *yyvs = yyvsa;
  register YYSTYPE *yyvsp;



#define YYPOPSTACK   (yyvsp--, yyssp--)

  YYSIZE_T yystacksize = YYINITDEPTH;

  /* The variables used to return semantic value and location from the
     action routines.  */
  YYSTYPE yyval;


  /* When reducing, the number of symbols on the RHS of the reduced
     rule.  */
  int yylen;

  YYDPRINTF ((stderr, "Starting parse\n"));

  yystate = 0;
  yyerrstatus = 0;
  yynerrs = 0;
  yychar = YYEMPTY;		/* Cause a token to be read.  */

  /* Initialize stack pointers.
     Waste one element of value and location stack
     so that they stay on the same level as the state stack.
     The wasted elements are never initialized.  */

  yyssp = yyss;
  yyvsp = yyvs;


  goto yysetstate;

/*------------------------------------------------------------.
| yynewstate -- Push a new state, which is found in yystate.  |
`------------------------------------------------------------*/
 yynewstate:
  /* In all cases, when you get here, the value and location stacks
     have just been pushed. so pushing a state here evens the stacks.
     */
  yyssp++;

 yysetstate:
  *yyssp = yystate;

  if (yyss + yystacksize - 1 <= yyssp)
    {
      /* Get the current used size of the three stacks, in elements.  */
      YYSIZE_T yysize = yyssp - yyss + 1;

#ifdef yyoverflow
      {
	/* Give user a chance to reallocate the stack. Use copies of
	   these so that the &'s don't force the real ones into
	   memory.  */
	YYSTYPE *yyvs1 = yyvs;
	short int *yyss1 = yyss;


	/* Each stack pointer address is followed by the size of the
	   data in use in that stack, in bytes.  This used to be a
	   conditional around just the two extra args, but that might
	   be undefined if yyoverflow is a macro.  */
	yyoverflow ("parser stack overflow",
		    &yyss1, yysize * sizeof (*yyssp),
		    &yyvs1, yysize * sizeof (*yyvsp),

		    &yystacksize);

	yyss = yyss1;
	yyvs = yyvs1;
      }
#else /* no yyoverflow */
# ifndef YYSTACK_RELOCATE
      goto yyoverflowlab;
# else
      /* Extend the stack our own way.  */
      if (YYMAXDEPTH <= yystacksize)
	goto yyoverflowlab;
      yystacksize *= 2;
      if (YYMAXDEPTH < yystacksize)
	yystacksize = YYMAXDEPTH;

      {
	short int *yyss1 = yyss;
	union yyalloc *yyptr =
	  (union yyalloc *) YYSTACK_ALLOC (YYSTACK_BYTES (yystacksize));
	if (! yyptr)
	  goto yyoverflowlab;
	YYSTACK_RELOCATE (yyss);
	YYSTACK_RELOCATE (yyvs);

#  undef YYSTACK_RELOCATE
	if (yyss1 != yyssa)
	  YYSTACK_FREE (yyss1);
      }
# endif
#endif /* no yyoverflow */

      yyssp = yyss + yysize - 1;
      yyvsp = yyvs + yysize - 1;


      YYDPRINTF ((stderr, "Stack size increased to %lu\n",
		  (unsigned long int) yystacksize));

      if (yyss + yystacksize - 1 <= yyssp)
	YYABORT;
    }

  YYDPRINTF ((stderr, "Entering state %d\n", yystate));

  goto yybackup;

/*-----------.
| yybackup.  |
`-----------*/
yybackup:

/* Do appropriate processing given the current state.  */
/* Read a lookahead token if we need one and don't already have one.  */
/* yyresume: */

  /* First try to decide what to do without reference to lookahead token.  */

  yyn = yypact[yystate];
  if (yyn == YYPACT_NINF)
    goto yydefault;

  /* Not known => get a lookahead token if don't already have one.  */

  /* YYCHAR is either YYEMPTY or YYEOF or a valid lookahead symbol.  */
  if (yychar == YYEMPTY)
    {
      YYDPRINTF ((stderr, "Reading a token: "));
      yychar = YYLEX;
    }

  if (yychar <= YYEOF)
    {
      yychar = yytoken = YYEOF;
      YYDPRINTF ((stderr, "Now at end of input.\n"));
    }
  else
    {
      yytoken = YYTRANSLATE (yychar);
      YYDSYMPRINTF ("Next token is", yytoken, &MPQCInylval, &yylloc);
    }

  /* If the proper action on seeing token YYTOKEN is to reduce or to
     detect an error, take that action.  */
  yyn += yytoken;
  if (yyn < 0 || YYLAST < yyn || yycheck[yyn] != yytoken)
    goto yydefault;
  yyn = yytable[yyn];
  if (yyn <= 0)
    {
      if (yyn == 0 || yyn == YYTABLE_NINF)
	goto yyerrlab;
      yyn = -yyn;
      goto yyreduce;
    }

  if (yyn == YYFINAL)
    YYACCEPT;

  /* Shift the lookahead token.  */
  YYDPRINTF ((stderr, "Shifting token %s, ", yytname[yytoken]));

  /* Discard the token being shifted unless it is eof.  */
  if (yychar != YYEOF)
    yychar = YYEMPTY;

  *++yyvsp = MPQCInylval;


  /* Count tokens shifted since error; after three, turn off error
     status.  */
  if (yyerrstatus)
    yyerrstatus--;

  yystate = yyn;
  goto yynewstate;


/*-----------------------------------------------------------.
| yydefault -- do the default action for the current state.  |
`-----------------------------------------------------------*/
yydefault:
  yyn = yydefact[yystate];
  if (yyn == 0)
    goto yyerrlab;
  goto yyreduce;


/*-----------------------------.
| yyreduce -- Do a reduction.  |
`-----------------------------*/
yyreduce:
  /* yyn is the number of a rule to reduce with.  */
  yylen = yyr2[yyn];

  /* If YYLEN is nonzero, implement the default value of the action:
     `$$ = $1'.

     Otherwise, the following line sets YYVAL to garbage.
     This behavior is undocumented and Bison
     users should not rely upon it.  Assigning to YYVAL
     unconditionally makes the parser a bit smaller, and it avoids a
     GCC warning that YYVAL may be used uninitialized.  */
  yyval = yyvsp[1-yylen];


  YY_REDUCE_PRINT (yyn);
  switch (yyn)
    {
        case 5:
#line 57 "parse.yy"
    { begin_molecule(); ;}
    break;

  case 6:
#line 58 "parse.yy"
    { end_molecule(); ;}
    break;

  case 7:
#line 60 "parse.yy"
    { set_multiplicity(yyvsp[0].str); ;}
    break;

  case 8:
#line 62 "parse.yy"
    { set_memory(yyvsp[0].str); ;}
    break;

  case 9:
#line 64 "parse.yy"
    { set_charge(yyvsp[0].str); ;}
    break;

  case 10:
#line 66 "parse.yy"
    { set_method(yyvsp[-1].str); ;}
    break;

  case 11:
#line 68 "parse.yy"
    { set_basis(yyvsp[0].str); ;}
    break;

  case 12:
#line 70 "parse.yy"
    { set_auxbasis(yyvsp[0].str); ;}
    break;

  case 13:
#line 72 "parse.yy"
    { set_optimize(yyvsp[-1].i); ;}
    break;

  case 14:
#line 74 "parse.yy"
    { set_gradient(yyvsp[0].i); ;}
    break;

  case 15:
#line 76 "parse.yy"
    { set_frequencies(yyvsp[0].i); ;}
    break;

  case 16:
#line 78 "parse.yy"
    { set_restart(yyvsp[0].i); ;}
    break;

  case 17:
#line 80 "parse.yy"
    { set_checkpoint(yyvsp[0].i); ;}
    break;

  case 18:
#line 82 "parse.yy"
    { set_symmetry(yyvsp[0].str); ;}
    break;

  case 19:
#line 84 "parse.yy"
    { set_docc(yyvsp[0].nniv); ;}
    break;

  case 20:
#line 86 "parse.yy"
    { set_socc(yyvsp[0].nniv); ;}
    break;

  case 21:
#line 88 "parse.yy"
    { set_alpha(yyvsp[0].nniv); ;}
    break;

  case 22:
#line 90 "parse.yy"
    { set_beta(yyvsp[0].nniv); ;}
    break;

  case 23:
#line 92 "parse.yy"
    { set_frozen_docc(yyvsp[0].nniv); ;}
    break;

  case 24:
#line 94 "parse.yy"
    { set_frozen_uocc(yyvsp[0].nniv); ;}
    break;

  case 25:
#line 98 "parse.yy"
    { yyval.nniv = make_nnivec(0,yyvsp[0].str); ;}
    break;

  case 26:
#line 100 "parse.yy"
    { yyval.nniv = yyvsp[-1].nniv; ;}
    break;

  case 27:
#line 104 "parse.yy"
    { yyval.nniv = make_nnivec(yyvsp[-1].nniv,yyvsp[0].str); ;}
    break;

  case 28:
#line 105 "parse.yy"
    { yyval.nniv = make_nnivec(0,0); ;}
    break;

  case 33:
#line 119 "parse.yy"
    { set_opt_type(T_CARTESIAN); ;}
    break;

  case 34:
#line 120 "parse.yy"
    { set_opt_type(T_INTERNAL); ;}
    break;

  case 35:
#line 121 "parse.yy"
    { set_redund_coor(1); ;}
    break;

  case 39:
#line 132 "parse.yy"
    { add_atom(yyvsp[-4].str,yyvsp[-3].str,yyvsp[-2].str,yyvsp[-1].str); ;}
    break;

  case 44:
#line 146 "parse.yy"
    { set_atom_charge(yyvsp[0].str); ;}
    break;

  case 49:
#line 160 "parse.yy"
    { set_molecule_bohr(1); ;}
    break;

  case 50:
#line 161 "parse.yy"
    { set_molecule_bohr(0); ;}
    break;

  case 55:
#line 175 "parse.yy"
    { set_method_xc(yyvsp[0].str); ;}
    break;

  case 56:
#line 176 "parse.yy"
    { set_method_grid(yyvsp[0].str); ;}
    break;

  case 57:
#line 177 "parse.yy"
    { set_method_ebc("true"); ;}
    break;

  case 58:
#line 178 "parse.yy"
    { set_method_gbc("true"); ;}
    break;

  case 59:
#line 179 "parse.yy"
    { set_method_ebc("false"); ;}
    break;

  case 60:
#line 180 "parse.yy"
    { set_method_gbc("false"); ;}
    break;

  case 61:
#line 181 "parse.yy"
    { set_method_absmethod("cabs"); ;}
    break;

  case 62:
#line 182 "parse.yy"
    { set_method_absmethod("abs"); ;}
    break;

  case 63:
#line 183 "parse.yy"
    { set_method_absmethod("cabs+"); ;}
    break;

  case 64:
#line 184 "parse.yy"
    { set_method_absmethod("abs+"); ;}
    break;

  case 65:
#line 187 "parse.yy"
    { yyval.str = yyvsp[0].str; ;}
    break;

  case 66:
#line 190 "parse.yy"
    { yyval.i = yyvsp[0].i; ;}
    break;


    }

/* Line 1010 of yacc.c.  */
#line 1408 "parse.tmp.cc"

  yyvsp -= yylen;
  yyssp -= yylen;


  YY_STACK_PRINT (yyss, yyssp);

  *++yyvsp = yyval;


  /* Now `shift' the result of the reduction.  Determine what state
     that goes to, based on the state we popped back to and the rule
     number reduced by.  */

  yyn = yyr1[yyn];

  yystate = yypgoto[yyn - YYNTOKENS] + *yyssp;
  if (0 <= yystate && yystate <= YYLAST && yycheck[yystate] == *yyssp)
    yystate = yytable[yystate];
  else
    yystate = yydefgoto[yyn - YYNTOKENS];

  goto yynewstate;


/*------------------------------------.
| yyerrlab -- here on detecting error |
`------------------------------------*/
yyerrlab:
  /* If not already recovering from an error, report this error.  */
  if (!yyerrstatus)
    {
      ++yynerrs;
#if YYERROR_VERBOSE
      yyn = yypact[yystate];

      if (YYPACT_NINF < yyn && yyn < YYLAST)
	{
	  YYSIZE_T yysize = 0;
	  int yytype = YYTRANSLATE (yychar);
	  const char* yyprefix;
	  char *yymsg;
	  int yyx;

	  /* Start YYX at -YYN if negative to avoid negative indexes in
	     YYCHECK.  */
	  int yyxbegin = yyn < 0 ? -yyn : 0;

	  /* Stay within bounds of both yycheck and yytname.  */
	  int yychecklim = YYLAST - yyn;
	  int yyxend = yychecklim < YYNTOKENS ? yychecklim : YYNTOKENS;
	  int yycount = 0;

	  yyprefix = ", expecting ";
	  for (yyx = yyxbegin; yyx < yyxend; ++yyx)
	    if (yycheck[yyx + yyn] == yyx && yyx != YYTERROR)
	      {
		yysize += yystrlen (yyprefix) + yystrlen (yytname [yyx]);
		yycount += 1;
		if (yycount == 5)
		  {
		    yysize = 0;
		    break;
		  }
	      }
	  yysize += (sizeof ("syntax error, unexpected ")
		     + yystrlen (yytname[yytype]));
	  yymsg = (char *) YYSTACK_ALLOC (yysize);
	  if (yymsg != 0)
	    {
	      char *yyp = yystpcpy (yymsg, "syntax error, unexpected ");
	      yyp = yystpcpy (yyp, yytname[yytype]);

	      if (yycount < 5)
		{
		  yyprefix = ", expecting ";
		  for (yyx = yyxbegin; yyx < yyxend; ++yyx)
		    if (yycheck[yyx + yyn] == yyx && yyx != YYTERROR)
		      {
			yyp = yystpcpy (yyp, yyprefix);
			yyp = yystpcpy (yyp, yytname[yyx]);
			yyprefix = " or ";
		      }
		}
	      yyerror (yymsg);
	      YYSTACK_FREE (yymsg);
	    }
	  else
	    yyerror ("syntax error; also virtual memory exhausted");
	}
      else
#endif /* YYERROR_VERBOSE */
	yyerror ("syntax error");
    }



  if (yyerrstatus == 3)
    {
      /* If just tried and failed to reuse lookahead token after an
	 error, discard it.  */

      if (yychar <= YYEOF)
        {
          /* If at end of input, pop the error token,
	     then the rest of the stack, then return failure.  */
	  if (yychar == YYEOF)
	     for (;;)
	       {
		 YYPOPSTACK;
		 if (yyssp == yyss)
		   YYABORT;
		 YYDSYMPRINTF ("Error: popping", yystos[*yyssp], yyvsp, yylsp);
		 yydestruct (yystos[*yyssp], yyvsp);
	       }
        }
      else
	{
	  YYDSYMPRINTF ("Error: discarding", yytoken, &MPQCInylval, &yylloc);
	  yydestruct (yytoken, &MPQCInylval);
	  yychar = YYEMPTY;

	}
    }

  /* Else will try to reuse lookahead token after shifting the error
     token.  */
  goto yyerrlab1;


/*---------------------------------------------------.
| yyerrorlab -- error raised explicitly by YYERROR.  |
`---------------------------------------------------*/
yyerrorlab:

#ifdef __GNUC__
  /* Pacify GCC when the user code never invokes YYERROR and the label
     yyerrorlab therefore never appears in user code.  */
  if (0)
     goto yyerrorlab;
#endif

  yyvsp -= yylen;
  yyssp -= yylen;
  yystate = *yyssp;
  goto yyerrlab1;


/*-------------------------------------------------------------.
| yyerrlab1 -- common code for both syntax error and YYERROR.  |
`-------------------------------------------------------------*/
yyerrlab1:
  yyerrstatus = 3;	/* Each real token shifted decrements this.  */

  for (;;)
    {
      yyn = yypact[yystate];
      if (yyn != YYPACT_NINF)
	{
	  yyn += YYTERROR;
	  if (0 <= yyn && yyn <= YYLAST && yycheck[yyn] == YYTERROR)
	    {
	      yyn = yytable[yyn];
	      if (0 < yyn)
		break;
	    }
	}

      /* Pop the current state because it cannot handle the error token.  */
      if (yyssp == yyss)
	YYABORT;

      YYDSYMPRINTF ("Error: popping", yystos[*yyssp], yyvsp, yylsp);
      yydestruct (yystos[yystate], yyvsp);
      YYPOPSTACK;
      yystate = *yyssp;
      YY_STACK_PRINT (yyss, yyssp);
    }

  if (yyn == YYFINAL)
    YYACCEPT;

  YYDPRINTF ((stderr, "Shifting error token, "));

  *++yyvsp = MPQCInylval;


  yystate = yyn;
  goto yynewstate;


/*-------------------------------------.
| yyacceptlab -- YYACCEPT comes here.  |
`-------------------------------------*/
yyacceptlab:
  yyresult = 0;
  goto yyreturn;

/*-----------------------------------.
| yyabortlab -- YYABORT comes here.  |
`-----------------------------------*/
yyabortlab:
  yyresult = 1;
  goto yyreturn;

#ifndef yyoverflow
/*----------------------------------------------.
| yyoverflowlab -- parser overflow comes here.  |
`----------------------------------------------*/
yyoverflowlab:
  yyerror ("parser stack overflow");
  yyresult = 2;
  /* Fall through.  */
#endif

yyreturn:
#ifndef yyoverflow
  if (yyss != yyssa)
    YYSTACK_FREE (yyss);
#endif
  return yyresult;
}


#line 193 "parse.yy"


mpqc-2.3.1/src/bin/mpqc/parse.h0000644001335200001440000000656410410320760015620 0ustar  cljanssusers/* A Bison parser, made by GNU Bison 1.875d.  */

/* Skeleton parser for Yacc-like parsing with Bison,
   Copyright (C) 1984, 1989, 1990, 2000, 2001, 2002, 2003, 2004 Free Software Foundation, Inc.

   This program is free software; you can redistribute it and/or modify
   it under the terms of the GNU General Public License as published by
   the Free Software Foundation; either version 2, or (at your option)
   any later version.

   This program is distributed in the hope that it will be useful,
   but WITHOUT ANY WARRANTY; without even the implied warranty of
   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
   GNU General Public License for more details.

   You should have received a copy of the GNU General Public License
   along with this program; if not, write to the Free Software
   Foundation, Inc., 59 Temple Place - Suite 330,
   Boston, MA 02111-1307, USA.  */

/* As a special exception, when this file is copied by Bison into a
   Bison output file, you may use that output file without restriction.
   This special exception was added by the Free Software Foundation
   in version 1.24 of Bison.  */

/* Tokens.  */
#ifndef YYTOKENTYPE
# define YYTOKENTYPE
   /* Put the tokens into the symbol table, so that GDB and other debuggers
      know about them.  */
   enum yytokentype {
     T_EBC = 258,
     T_GBC = 259,
     T_CABS = 260,
     T_CABSP = 261,
     T_ABS = 262,
     T_ABSP = 263,
     T_NOT = 264,
     T_MOLECULE = 265,
     T_MULTIPLICITY = 266,
     T_CHARGE = 267,
     T_METHOD = 268,
     T_BASIS = 269,
     T_AUXBASIS = 270,
     T_EQUALS = 271,
     T_OPTIMIZE = 272,
     T_GRADIENT = 273,
     T_BEG_OPT = 274,
     T_END_OPT = 275,
     T_CARTESIAN = 276,
     T_INTERNAL = 277,
     T_REDUNDANT = 278,
     T_RESTART = 279,
     T_CHECKPOINT = 280,
     T_COLON = 281,
     T_XC = 282,
     T_SYMMETRY = 283,
     T_MEMORY = 284,
     T_BOHR = 285,
     T_ANGSTROM = 286,
     T_GRID = 287,
     T_FREQUENCIES = 288,
     T_DOCC = 289,
     T_SOCC = 290,
     T_FROZEN_DOCC = 291,
     T_FROZEN_UOCC = 292,
     T_ALPHA = 293,
     T_BETA = 294,
     T_OO_INPUT_KEYWORD = 295,
     T_STRING = 296,
     T_BOOL = 297
   };
#endif
#define T_EBC 258
#define T_GBC 259
#define T_CABS 260
#define T_CABSP 261
#define T_ABS 262
#define T_ABSP 263
#define T_NOT 264
#define T_MOLECULE 265
#define T_MULTIPLICITY 266
#define T_CHARGE 267
#define T_METHOD 268
#define T_BASIS 269
#define T_AUXBASIS 270
#define T_EQUALS 271
#define T_OPTIMIZE 272
#define T_GRADIENT 273
#define T_BEG_OPT 274
#define T_END_OPT 275
#define T_CARTESIAN 276
#define T_INTERNAL 277
#define T_REDUNDANT 278
#define T_RESTART 279
#define T_CHECKPOINT 280
#define T_COLON 281
#define T_XC 282
#define T_SYMMETRY 283
#define T_MEMORY 284
#define T_BOHR 285
#define T_ANGSTROM 286
#define T_GRID 287
#define T_FREQUENCIES 288
#define T_DOCC 289
#define T_SOCC 290
#define T_FROZEN_DOCC 291
#define T_FROZEN_UOCC 292
#define T_ALPHA 293
#define T_BETA 294
#define T_OO_INPUT_KEYWORD 295
#define T_STRING 296
#define T_BOOL 297




#if ! defined (YYSTYPE) && ! defined (YYSTYPE_IS_DECLARED)
#line 28 "parse.yy"
typedef union YYSTYPE {
  char *str;
  int i;
  std::vector *nniv;
  } YYSTYPE;
/* Line 1285 of yacc.c.  */
#line 127 "parse.tmp.hh"
# define yystype YYSTYPE /* obsolescent; will be withdrawn */
# define YYSTYPE_IS_DECLARED 1
# define YYSTYPE_IS_TRIVIAL 1
#endif

extern YYSTYPE MPQCInylval;



mpqc-2.3.1/src/bin/mpqc/parse.yy0000644001335200001440000001437410216617314016040 0ustar  cljanssusers%{
#ifdef DEC
#include 
#else
#include 
#endif
#include 
#ifdef BISON
#define YYDEBUG 0
#if YYDEBUG != 0
int yydebug =1;
#endif /* YYDEBUG != 0 */
#endif /* BISON */
#if defined(SABER)
#define xmalloc malloc
#endif
#if defined(SGI)
#include 
#endif
#include "mpqcin.h"
#define yyerror sc::MPQCIn::yerror
#define yyparse sc::MPQCIn::yparse
#define yylex sc::MPQCIn::ylex
#define yynerrs MPQCInyynerrs
#define yychar MPQCInyychar
%}

%union {
  char *str;
  int i;
  std::vector *nniv;
  }

%token T_EBC T_GBC T_CABS T_CABSP T_ABS T_ABSP T_NOT
%token T_MOLECULE T_MULTIPLICITY T_CHARGE T_METHOD T_BASIS T_AUXBASIS T_EQUALS
%token T_OPTIMIZE T_GRADIENT T_BEG_OPT T_END_OPT T_CARTESIAN T_INTERNAL
%token T_REDUNDANT T_RESTART T_CHECKPOINT T_COLON T_XC T_SYMMETRY T_MEMORY
%token T_BOHR T_ANGSTROM T_GRID T_FREQUENCIES
%token T_DOCC T_SOCC T_FROZEN_DOCC T_FROZEN_UOCC T_ALPHA T_BETA
%token T_OO_INPUT_KEYWORD
%token  T_STRING
%token  T_BOOL
%type  string
%type  bool
%type  nonnegative_int_vector nonnegative_int_sequence

%start input
%%

input:          assignments
            ;

assignments:    assignments assignment
            |
            ;

assignment:     T_MOLECULE T_COLON              { begin_molecule(); }
                 molecule                       { end_molecule(); }
            |   T_MULTIPLICITY T_COLON string
                                                { set_multiplicity($3); }
            |   T_MEMORY T_COLON string
                                                { set_memory($3); }
            |   T_CHARGE T_COLON string
                                                { set_charge($3); }
            |   T_METHOD T_COLON string method_options_list
                                                { set_method($3); }
            |   T_BASIS T_COLON string
                                                { set_basis($3); }
            |   T_AUXBASIS T_COLON string
                                                { set_auxbasis($3); }
            |   T_OPTIMIZE T_COLON bool optimize_options_list
                                                { set_optimize($3); }
            |   T_GRADIENT T_COLON bool
                                                { set_gradient($3); }
            |   T_FREQUENCIES T_COLON bool
                                                { set_frequencies($3); }
            |   T_RESTART T_COLON bool
                                                { set_restart($3); }
            |   T_CHECKPOINT T_COLON bool
                                                { set_checkpoint($3); }
            |   T_SYMMETRY T_COLON string
                                                { set_symmetry($3); }
            |   T_DOCC T_COLON nonnegative_int_vector
                                                { set_docc($3); }
            |   T_SOCC T_COLON nonnegative_int_vector
                                                { set_socc($3); }
            |   T_ALPHA T_COLON nonnegative_int_vector
                                                { set_alpha($3); }
            |   T_BETA T_COLON nonnegative_int_vector
                                                { set_beta($3); }
            |   T_FROZEN_DOCC T_COLON nonnegative_int_vector
                                                { set_frozen_docc($3); }
            |   T_FROZEN_UOCC T_COLON nonnegative_int_vector
                                                { set_frozen_uocc($3); }
            ;

nonnegative_int_vector:
                string                          { $$ = make_nnivec(0,$1); }
            |   T_BEG_OPT nonnegative_int_sequence T_END_OPT
                                                { $$ = $2; }
            ;

nonnegative_int_sequence:
                nonnegative_int_sequence string { $$ = make_nnivec($1,$2); }
            |                                   { $$ = make_nnivec(0,0); }
            ;

optimize_options_list:
                T_BEG_OPT optimize_options T_END_OPT
            |
            ;

optimize_options:
                optimize_options optimize_option
            |
            ;

optimize_option:
                T_CARTESIAN                     { set_opt_type(T_CARTESIAN); }
            |   T_INTERNAL                      { set_opt_type(T_INTERNAL); }
            |   T_REDUNDANT                     { set_redund_coor(1); }
            ;

molecule:       molecule_options_list atoms
            ;

atoms:          atoms atom
            |
            ;

atom:           string string string string atom_options_list
                                                { add_atom($1,$2,$3,$4); }
            ;

atom_options_list:
                T_BEG_OPT atom_options T_END_OPT
            |
            ;

atom_options:
                atom_options atom_option
            |
            ;

atom_option:
                T_CHARGE T_EQUALS string        { set_atom_charge($3); }
            ;

molecule_options_list:
                T_BEG_OPT molecule_options T_END_OPT
            |
            ;

molecule_options:
                molecule_options molecule_option
            |
            ;

molecule_option:
                T_BOHR            { set_molecule_bohr(1); }
            |   T_ANGSTROM        { set_molecule_bohr(0); }
            ;

method_options_list:
                T_BEG_OPT method_options T_END_OPT
            |
            ;

method_options:
                method_options method_option
            |
            ;

method_option:
                T_XC T_EQUALS string        { set_method_xc($3); }
            |   T_GRID T_EQUALS string      { set_method_grid($3); }
            |   T_EBC                       { set_method_ebc("true"); }
            |   T_GBC                       { set_method_gbc("true"); }
            |   T_NOT T_EBC                 { set_method_ebc("false"); }
            |   T_NOT T_GBC                 { set_method_gbc("false"); }
            |   T_CABS                      { set_method_absmethod("cabs"); }
            |   T_ABS                       { set_method_absmethod("abs"); }
            |   T_CABSP                     { set_method_absmethod("cabs+"); }
            |   T_ABSP                      { set_method_absmethod("abs+"); }
            ;

string:         T_STRING                        { $$ = $1; }
            ;

bool:           T_BOOL                          { $$ = $1; }
            ;

%%
mpqc-2.3.1/src/bin/mpqc/scan.cc0000644001335200001440000014114210410320760015560 0ustar  cljanssusers#ifdef HAVE_CONFIG_H
#include 
#endif
#include 
#ifdef USING_NAMESPACE_STD
using namespace std;
#endif

#line 3 ""

#define  YY_INT_ALIGNED short int

/* A lexical scanner generated by flex */

#define FLEX_SCANNER
#define YY_FLEX_MAJOR_VERSION 2
#define YY_FLEX_MINOR_VERSION 5
#define YY_FLEX_SUBMINOR_VERSION 31
#if YY_FLEX_SUBMINOR_VERSION > 0
#define FLEX_BETA
#endif

    /* The c++ scanner is a mess. The FlexLexer.h header file relies on the
     * following macro.
     */
    #define yyFlexLexer MPQCInFlexLexer

/* First, we deal with  platform-specific or compiler-specific issues. */

/* begin standard C headers. */

/* end standard C headers. */

/* flex integer type definitions */

#ifndef FLEXINT_H
#define FLEXINT_H

/* C99 systems have . Non-C99 systems may or may not. */

#if defined __STDC_VERSION__ && __STDC_VERSION__ >= 199901L
#include 
typedef int8_t flex_int8_t;
typedef uint8_t flex_uint8_t;
typedef int16_t flex_int16_t;
typedef uint16_t flex_uint16_t;
typedef int32_t flex_int32_t;
typedef uint32_t flex_uint32_t;
#else
typedef signed char flex_int8_t;
typedef short int flex_int16_t;
typedef int flex_int32_t;
typedef unsigned char flex_uint8_t; 
typedef unsigned short int flex_uint16_t;
typedef unsigned int flex_uint32_t;
#endif /* ! C99 */

/* Limits of integral types. */
#ifndef INT8_MIN
#define INT8_MIN               (-128)
#endif
#ifndef INT16_MIN
#define INT16_MIN              (-32767-1)
#endif
#ifndef INT32_MIN
#define INT32_MIN              (-2147483647-1)
#endif
#ifndef INT8_MAX
#define INT8_MAX               (127)
#endif
#ifndef INT16_MAX
#define INT16_MAX              (32767)
#endif
#ifndef INT32_MAX
#define INT32_MAX              (2147483647)
#endif
#ifndef UINT8_MAX
#define UINT8_MAX              (255U)
#endif
#ifndef UINT16_MAX
#define UINT16_MAX             (65535U)
#endif
#ifndef UINT32_MAX
#define UINT32_MAX             (4294967295U)
#endif

#endif /* ! FLEXINT_H */

/* begin standard C++ headers. */
#include  
#include 
#include 
#include 
/* end standard C++ headers. */

#ifdef __cplusplus

/* The "const" storage-class-modifier is valid. */
#define YY_USE_CONST

#else	/* ! __cplusplus */

#if __STDC__

#define YY_USE_CONST

#endif	/* __STDC__ */
#endif	/* ! __cplusplus */

#ifdef YY_USE_CONST
#define yyconst const
#else
#define yyconst
#endif

/* Returned upon end-of-file. */
#define YY_NULL 0

/* Promotes a possibly negative, possibly signed char to an unsigned
 * integer for use as an array index.  If the signed char is negative,
 * we want to instead treat it as an 8-bit unsigned char, hence the
 * double cast.
 */
#define YY_SC_TO_UI(c) ((unsigned int) (unsigned char) c)

/* Enter a start condition.  This macro really ought to take a parameter,
 * but we do it the disgusting crufty way forced on us by the ()-less
 * definition of BEGIN.
 */
#define BEGIN (yy_start) = 1 + 2 *

/* Translate the current start state into a value that can be later handed
 * to BEGIN to return to the state.  The YYSTATE alias is for lex
 * compatibility.
 */
#define YY_START (((yy_start) - 1) / 2)
#define YYSTATE YY_START

/* Action number for EOF rule of a given start state. */
#define YY_STATE_EOF(state) (YY_END_OF_BUFFER + state + 1)

/* Special action meaning "start processing a new file". */
#define YY_NEW_FILE yyrestart( yyin  )

#define YY_END_OF_BUFFER_CHAR 0

/* Size of default input buffer. */
#ifndef YY_BUF_SIZE
#define YY_BUF_SIZE 16384
#endif

#ifndef YY_TYPEDEF_YY_BUFFER_STATE
#define YY_TYPEDEF_YY_BUFFER_STATE
typedef struct yy_buffer_state *YY_BUFFER_STATE;
#endif

extern int yyleng;

#define EOB_ACT_CONTINUE_SCAN 0
#define EOB_ACT_END_OF_FILE 1
#define EOB_ACT_LAST_MATCH 2

    /* Note: We specifically omit the test for yy_rule_can_match_eol because it requires
     *       access to the local variable yy_act. Since yyless() is a macro, it would break
     *       existing scanners that call yyless() from OUTSIDE yylex. 
     *       One obvious solution it to make yy_act a global. I tried that, and saw
     *       a 5% performance hit in a non-yylineno scanner, because yy_act is
     *       normally declared as a register variable-- so it is not worth it.
     */
    #define  YY_LESS_LINENO(n) \
            do { \
                int yyl;\
                for ( yyl = n; yyl < yyleng; ++yyl )\
                    if ( yytext[yyl] == '\n' )\
                        --yylineno;\
            }while(0)
    
/* Return all but the first "n" matched characters back to the input stream. */
#define yyless(n) \
	do \
		{ \
		/* Undo effects of setting up yytext. */ \
        int yyless_macro_arg = (n); \
        YY_LESS_LINENO(yyless_macro_arg);\
		*yy_cp = (yy_hold_char); \
		YY_RESTORE_YY_MORE_OFFSET \
		(yy_c_buf_p) = yy_cp = yy_bp + yyless_macro_arg - YY_MORE_ADJ; \
		YY_DO_BEFORE_ACTION; /* set up yytext again */ \
		} \
	while ( 0 )

#define unput(c) yyunput( c, (yytext_ptr)  )

/* The following is because we cannot portably get our hands on size_t
 * (without autoconf's help, which isn't available because we want
 * flex-generated scanners to compile on their own).
 */

#ifndef YY_TYPEDEF_YY_SIZE_T
#define YY_TYPEDEF_YY_SIZE_T
typedef unsigned int yy_size_t;
#endif

#ifndef YY_STRUCT_YY_BUFFER_STATE
#define YY_STRUCT_YY_BUFFER_STATE
struct yy_buffer_state
	{

	std::istream* yy_input_file;

	char *yy_ch_buf;		/* input buffer */
	char *yy_buf_pos;		/* current position in input buffer */

	/* Size of input buffer in bytes, not including room for EOB
	 * characters.
	 */
	yy_size_t yy_buf_size;

	/* Number of characters read into yy_ch_buf, not including EOB
	 * characters.
	 */
	int yy_n_chars;

	/* Whether we "own" the buffer - i.e., we know we created it,
	 * and can realloc() it to grow it, and should free() it to
	 * delete it.
	 */
	int yy_is_our_buffer;

	/* Whether this is an "interactive" input source; if so, and
	 * if we're using stdio for input, then we want to use getc()
	 * instead of fread(), to make sure we stop fetching input after
	 * each newline.
	 */
	int yy_is_interactive;

	/* Whether we're considered to be at the beginning of a line.
	 * If so, '^' rules will be active on the next match, otherwise
	 * not.
	 */
	int yy_at_bol;

    int yy_bs_lineno; /**< The line count. */
    int yy_bs_column; /**< The column count. */
    
	/* Whether to try to fill the input buffer when we reach the
	 * end of it.
	 */
	int yy_fill_buffer;

	int yy_buffer_status;

#define YY_BUFFER_NEW 0
#define YY_BUFFER_NORMAL 1
	/* When an EOF's been seen but there's still some text to process
	 * then we mark the buffer as YY_EOF_PENDING, to indicate that we
	 * shouldn't try reading from the input source any more.  We might
	 * still have a bunch of tokens to match, though, because of
	 * possible backing-up.
	 *
	 * When we actually see the EOF, we change the status to "new"
	 * (via yyrestart()), so that the user can continue scanning by
	 * just pointing yyin at a new input file.
	 */
#define YY_BUFFER_EOF_PENDING 2

	};
#endif /* !YY_STRUCT_YY_BUFFER_STATE */

/* We provide macros for accessing buffer states in case in the
 * future we want to put the buffer states in a more general
 * "scanner state".
 *
 * Returns the top of the stack, or NULL.
 */
#define YY_CURRENT_BUFFER ( (yy_buffer_stack) \
                          ? (yy_buffer_stack)[(yy_buffer_stack_top)] \
                          : NULL)

/* Same as previous macro, but useful when we know that the buffer stack is not
 * NULL or when we need an lvalue. For internal use only.
 */
#define YY_CURRENT_BUFFER_LVALUE (yy_buffer_stack)[(yy_buffer_stack_top)]

void *MPQCInalloc (yy_size_t  );
void *MPQCInrealloc (void *,yy_size_t  );
void MPQCInfree (void *  );

#define yy_new_buffer yy_create_buffer

#define yy_set_interactive(is_interactive) \
	{ \
	if ( ! YY_CURRENT_BUFFER ){ \
        yyensure_buffer_stack (); \
		YY_CURRENT_BUFFER_LVALUE =    \
            yy_create_buffer( yyin, YY_BUF_SIZE ); \
	} \
	YY_CURRENT_BUFFER_LVALUE->yy_is_interactive = is_interactive; \
	}

#define yy_set_bol(at_bol) \
	{ \
	if ( ! YY_CURRENT_BUFFER ){\
        yyensure_buffer_stack (); \
		YY_CURRENT_BUFFER_LVALUE =    \
            yy_create_buffer( yyin, YY_BUF_SIZE ); \
	} \
	YY_CURRENT_BUFFER_LVALUE->yy_at_bol = at_bol; \
	}

#define YY_AT_BOL() (YY_CURRENT_BUFFER_LVALUE->yy_at_bol)

/* Begin user sect3 */

typedef unsigned char YY_CHAR;

#define yytext_ptr yytext
#define YY_INTERACTIVE

#include 

/* Done after the current pattern has been matched and before the
 * corresponding action - sets up yytext.
 */
#define YY_DO_BEFORE_ACTION \
	(yytext_ptr) = yy_bp; \
	yyleng = (size_t) (yy_cp - yy_bp); \
	(yy_hold_char) = *yy_cp; \
	*yy_cp = '\0'; \
	(yy_c_buf_p) = yy_cp;

#define YY_NUM_RULES 48
#define YY_END_OF_BUFFER 49
/* This struct is not used in this scanner,
   but its presence is necessary. */
struct yy_trans_info
	{
	flex_int32_t yy_verify;
	flex_int32_t yy_nxt;
	};
static yyconst flex_int16_t yy_accept[204] =
    {   0,
       42,   42,   49,   47,   44,   46,   46,    1,   47,   47,
       42,   38,   39,   37,   40,   36,   42,   42,   42,   42,
       42,   42,   42,   42,   42,   42,   42,   42,   42,   42,
       42,   44,    0,    0,   45,   42,   42,   42,   42,   42,
       42,   42,   42,   42,   42,   42,   42,   42,   42,   42,
       42,   42,   42,   42,   42,   15,   42,   42,   42,   42,
       25,   42,   43,    6,   42,   42,   42,   42,   42,   42,
       42,   42,   42,   42,   42,    2,   42,   42,    3,   42,
       42,   42,   42,   42,   42,   42,   42,   42,   42,   42,
       42,   42,   14,    7,   42,   42,   42,   42,   32,   27,

        4,   42,   42,   42,   29,   42,   42,   42,   35,   42,
       42,   42,   42,   41,   42,   42,   42,   42,   30,   42,
       31,   42,   42,   18,    5,   42,   42,   42,   42,   42,
       42,   42,   42,   42,   42,   42,   42,   42,   42,   42,
       42,   42,   42,   16,   42,   42,   42,   42,   42,    8,
       17,   42,   42,   42,   42,   42,   42,   42,   42,   42,
       42,   42,   42,   42,   42,   42,   42,   42,   42,   23,
       42,   28,   19,   42,   42,   42,   42,   42,   12,   21,
        9,   42,   11,   42,   26,   20,   42,   42,   42,   42,
       42,   22,   24,   42,   42,   42,   42,   13,   33,   34,

       42,   10,    0
    } ;

static yyconst flex_int32_t yy_ec[256] =
    {   0,
        1,    1,    1,    1,    1,    1,    1,    1,    2,    3,
        1,    4,    4,    1,    1,    1,    1,    1,    1,    1,
        1,    1,    1,    1,    1,    1,    1,    1,    1,    1,
        1,    2,    5,    6,    1,    1,    7,    1,    8,    9,
       10,    8,   11,    8,    8,    8,    8,    8,    8,    8,
        8,    8,    8,    8,    8,    8,    8,   12,    1,   13,
       14,    1,    1,    1,    8,    8,    8,    8,    8,    8,
        8,    8,    8,    8,    8,    8,    8,    8,    8,    8,
        8,    8,    8,    8,    8,    8,    8,    8,    8,    8,
        1,    1,    1,    1,   15,    1,   16,   17,   18,   19,

       20,   21,   22,   23,   24,    8,   25,   26,   27,   28,
       29,   30,   31,   32,   33,   34,   35,    8,    8,   36,
       37,   38,    1,    1,    1,    1,    1,    1,    1,    1,
        1,    1,    1,    1,    1,    1,    1,    1,    1,    1,
        1,    1,    1,    1,    1,    1,    1,    1,    1,    1,
        1,    1,    1,    1,    1,    1,    1,    1,    1,    1,
        1,    1,    1,    1,    1,    1,    1,    1,    1,    1,
        1,    1,    1,    1,    1,    1,    1,    1,    1,    1,
        1,    1,    1,    1,    1,    1,    1,    1,    1,    1,
        1,    1,    1,    1,    1,    1,    1,    1,    1,    1,

        1,    1,    1,    1,    1,    1,    1,    1,    1,    1,
        1,    1,    1,    1,    1,    1,    1,    1,    1,    1,
        1,    1,    1,    1,    1,    1,    1,    1,    1,    1,
        1,    1,    1,    1,    1,    1,    1,    1,    1,    1,
        1,    1,    1,    1,    1,    1,    1,    1,    1,    1,
        1,    1,    1,    1,    1
    } ;

static yyconst flex_int32_t yy_meta[39] =
    {   0,
        1,    1,    2,    1,    1,    2,    1,    3,    1,    1,
        3,    1,    1,    1,    3,    3,    3,    3,    3,    3,
        3,    3,    3,    3,    3,    3,    3,    3,    3,    3,
        3,    3,    3,    3,    3,    3,    3,    3
    } ;

static yyconst flex_int16_t yy_base[207] =
    {   0,
        0,    0,  215,  216,  212,  216,  216,  216,    0,  210,
        0,  216,  216,  216,  216,  216,   22,   24,   26,  183,
      194,  178,   24,  181,   25,  179,  177,  186,   14,  187,
      184,  201,  196,  198,  216,    0,  167,  169,  176,  161,
      163,  161,  171,   29,   42,  175,  174,   39,  173,   47,
      156,   38,  163,  157,  161,    0,  152,   33,  167,  157,
        0,  150,  216,  171,  158,  147,  162,  154,  161,  144,
      142,  140,  141,  154,  153,    0,  139,  131,    0,  149,
      148,  146,  136,  141,  143,  144,  127,  136,  124,  124,
      139,  129,    0,    0,  139,  120,  137,  119,    0,    0,

      140,  130,  127,  123,    0,  112,  126,  121,    0,  112,
      111,  113,  123,    0,  116,  112,  110,  121,    0,  116,
        0,  103,  101,    0,    0,  100,  112,  101,  110,  101,
      108,   99,   89,  106,   89,   93,   98,  102,   88,   85,
       89,   93,   92,    0,   86,   86,   98,   84,   95,    0,
        0,   84,   83,   70,   91,   72,   73,   77,   70,   86,
       77,   82,   45,   65,   72,   77,   72,   75,   66,    0,
       56,    0,    0,   64,   63,   66,   60,   59,    0,    0,
        0,   69,    0,   48,    0,    0,   45,   58,   59,   58,
       51,    0,    0,   41,   55,   52,   35,    0,    0,    0,

       30,    0,  216,   80,   83,   44
    } ;

static yyconst flex_int16_t yy_def[207] =
    {   0,
      203,    1,  203,  203,  203,  203,  203,  203,  204,  205,
      206,  203,  203,  203,  203,  203,  206,  206,  206,  206,
      206,  206,  206,  206,  206,  206,  206,  206,  206,  206,
      206,  203,  204,  205,  203,  206,  206,  206,  206,  206,
      206,  206,  206,  206,  206,  206,  206,  206,  206,  206,
      206,  206,  206,  206,  206,  206,  206,  206,  206,  206,
      206,  206,  203,  206,  206,  206,  206,  206,  206,  206,
      206,  206,  206,  206,  206,  206,  206,  206,  206,  206,
      206,  206,  206,  206,  206,  206,  206,  206,  206,  206,
      206,  206,  206,  206,  206,  206,  206,  206,  206,  206,

      206,  206,  206,  206,  206,  206,  206,  206,  206,  206,
      206,  206,  206,  206,  206,  206,  206,  206,  206,  206,
      206,  206,  206,  206,  206,  206,  206,  206,  206,  206,
      206,  206,  206,  206,  206,  206,  206,  206,  206,  206,
      206,  206,  206,  206,  206,  206,  206,  206,  206,  206,
      206,  206,  206,  206,  206,  206,  206,  206,  206,  206,
      206,  206,  206,  206,  206,  206,  206,  206,  206,  206,
      206,  206,  206,  206,  206,  206,  206,  206,  206,  206,
      206,  206,  206,  206,  206,  206,  206,  206,  206,  206,
      206,  206,  206,  206,  206,  206,  206,  206,  206,  206,

      206,  206,    0,  203,  203,  203
    } ;

static yyconst flex_int16_t yy_nxt[255] =
    {   0,
        4,    5,    6,    7,    8,    9,   10,   11,   12,   13,
       11,   14,   15,   16,   11,   17,   18,   19,   20,   21,
       22,   23,   11,   24,   11,   11,   25,   26,   27,   11,
       11,   28,   29,   11,   11,   30,   31,   11,   37,   41,
       49,   44,   59,   42,   52,   71,   36,   38,   45,   39,
       60,   89,   43,   53,   54,   50,   40,   73,   77,   55,
       72,   74,   80,  177,   83,   90,  202,   78,  201,  200,
       81,   84,  199,  198,  197,  196,  195,  194,  193,  178,
       33,  192,   33,   34,   34,   34,  191,  190,  189,  188,
      187,  186,  185,  184,  183,  182,  181,  180,  179,  176,

      175,  174,  173,  172,  171,  170,  169,  168,  167,  166,
      165,  164,  163,  162,  161,  160,  159,  158,  157,  156,
      155,  154,  153,  152,  151,  150,  149,  148,  147,  146,
      145,  144,  143,  142,  141,  140,  139,  138,  137,  136,
      135,  134,  133,  132,  131,  130,  129,  128,  127,  126,
      125,  124,  123,  122,  121,  120,  119,  118,  117,  116,
      115,  114,  113,  112,  111,  110,  109,  108,  107,  106,
      105,  104,  103,  102,  101,  100,   99,   98,   97,   96,
       95,   94,   93,   92,   91,   88,   87,   86,   85,   82,
       79,   76,   75,   70,   69,   68,   67,   66,   65,   64,

       35,   63,   32,   62,   61,   58,   57,   56,   51,   48,
       47,   46,   35,   32,  203,    3,  203,  203,  203,  203,
      203,  203,  203,  203,  203,  203,  203,  203,  203,  203,
      203,  203,  203,  203,  203,  203,  203,  203,  203,  203,
      203,  203,  203,  203,  203,  203,  203,  203,  203,  203,
      203,  203,  203,  203
    } ;

static yyconst flex_int16_t yy_chk[255] =
    {   0,
        1,    1,    1,    1,    1,    1,    1,    1,    1,    1,
        1,    1,    1,    1,    1,    1,    1,    1,    1,    1,
        1,    1,    1,    1,    1,    1,    1,    1,    1,    1,
        1,    1,    1,    1,    1,    1,    1,    1,   17,   18,
       23,   19,   29,   18,   25,   44,  206,   17,   19,   17,
       29,   58,   18,   25,   25,   23,   17,   45,   48,   25,
       44,   45,   50,  163,   52,   58,  201,   48,  197,  196,
       50,   52,  195,  194,  191,  190,  189,  188,  187,  163,
      204,  184,  204,  205,  205,  205,  182,  178,  177,  176,
      175,  174,  171,  169,  168,  167,  166,  165,  164,  162,

      161,  160,  159,  158,  157,  156,  155,  154,  153,  152,
      149,  148,  147,  146,  145,  143,  142,  141,  140,  139,
      138,  137,  136,  135,  134,  133,  132,  131,  130,  129,
      128,  127,  126,  123,  122,  120,  118,  117,  116,  115,
      113,  112,  111,  110,  108,  107,  106,  104,  103,  102,
      101,   98,   97,   96,   95,   92,   91,   90,   89,   88,
       87,   86,   85,   84,   83,   82,   81,   80,   78,   77,
       75,   74,   73,   72,   71,   70,   69,   68,   67,   66,
       65,   64,   62,   60,   59,   57,   55,   54,   53,   51,
       49,   47,   46,   43,   42,   41,   40,   39,   38,   37,

       34,   33,   32,   31,   30,   28,   27,   26,   24,   22,
       21,   20,   10,    5,    3,  203,  203,  203,  203,  203,
      203,  203,  203,  203,  203,  203,  203,  203,  203,  203,
      203,  203,  203,  203,  203,  203,  203,  203,  203,  203,
      203,  203,  203,  203,  203,  203,  203,  203,  203,  203,
      203,  203,  203,  203
    } ;

/* Table of booleans, true if rule could match eol. */
static yyconst flex_int32_t yy_rule_can_match_eol[49] =
    {   0,
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 
    0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 
    0, 0, 0, 0, 0, 0, 1, 0, 0,     };

/* The intent behind this definition is that it'll catch
 * any uses of REJECT which flex missed.
 */
#define REJECT reject_used_but_not_detected
#define yymore() yymore_used_but_not_detected
#define YY_MORE_ADJ 0
#define YY_RESTORE_YY_MORE_OFFSET

#if !defined(SUN4)
#include 
#endif

#include 

#include "mpqcin.h"
#include "parse.h"

using namespace sc;

#define YY_NO_UNISTD_H
extern "C" int MPQCInwrap();

#ifndef yywrap
#  define yywrap MPQCInwrap
#endif

static inline char *
cstr(char *yytext)
{
  if (MPQCIn::checking()) return 0;
  char *ret;
  int strlenyytext = strlen(yytext);
  ret = (char *)malloc(strlenyytext+1);
  if (!ret) {
    ExEnv::outn() << "MPQC: malloc failed"
                 << endl;
    abort();
  }
  strcpy(ret,yytext);
  return ret;
}

#define INITIAL 0

/* Special case for "unistd.h", since it is non-ANSI. We include it way
 * down here because we want the user's section 1 to have been scanned first.
 * The user has a chance to override it with an option.
 */
#include 

#ifndef YY_EXTRA_TYPE
#define YY_EXTRA_TYPE void *
#endif

#ifndef yytext_ptr
static void yy_flex_strncpy (char *,yyconst char *,int );
#endif

#ifdef YY_NEED_STRLEN
static int yy_flex_strlen (yyconst char * );
#endif

#ifndef YY_NO_INPUT

#endif

/* Amount of stuff to slurp up with each read. */
#ifndef YY_READ_BUF_SIZE
#define YY_READ_BUF_SIZE 8192
#endif

/* Copy whatever the last rule matched to the standard output. */
#ifndef ECHO
#define ECHO LexerOutput( yytext, yyleng )
#endif

/* Gets input and stuffs it into "buf".  number of characters read, or YY_NULL,
 * is returned in "result".
 */
#ifndef YY_INPUT
#define YY_INPUT(buf,result,max_size) \
\
	if ( (result = LexerInput( (char *) buf, max_size )) < 0 ) \
		YY_FATAL_ERROR( "input in flex scanner failed" );

#endif

/* No semi-colon after return; correct usage is to write "yyterminate();" -
 * we don't want an extra ';' after the "return" because that will cause
 * some compilers to complain about unreachable statements.
 */
#ifndef yyterminate
#define yyterminate() return YY_NULL
#endif

/* Number of entries by which start-condition stack grows. */
#ifndef YY_START_STACK_INCR
#define YY_START_STACK_INCR 25
#endif

/* Report a fatal error. */
#ifndef YY_FATAL_ERROR
#define YY_FATAL_ERROR(msg) LexerError( msg )
#endif

/* end tables serialization structures and prototypes */

/* Default declaration of generated scanner - a define so the user can
 * easily add parameters.
 */
#ifndef YY_DECL
#define YY_DECL_IS_OURS 1
#define YY_DECL int yyFlexLexer::yylex()
#endif /* !YY_DECL */

/* Code executed at the beginning of each rule, after yytext and yyleng
 * have been set up.
 */
#ifndef YY_USER_ACTION
#define YY_USER_ACTION
#endif

/* Code executed at the end of each rule. */
#ifndef YY_BREAK
#define YY_BREAK break;
#endif

#define YY_RULE_SETUP \
	YY_USER_ACTION

/** The main scanner function which does all the work.
 */
YY_DECL
{
	register yy_state_type yy_current_state;
	register char *yy_cp, *yy_bp;
	register int yy_act;
    
	if ( (yy_init) )
		{
		(yy_init) = 0;

#ifdef YY_USER_INIT
		YY_USER_INIT;
#endif

		if ( ! (yy_start) )
			(yy_start) = 1;	/* first start state */

		if ( ! yyin )
			yyin = & std::cin;

		if ( ! yyout )
			yyout = & std::cout;

		if ( ! YY_CURRENT_BUFFER ) {
			yyensure_buffer_stack ();
			YY_CURRENT_BUFFER_LVALUE =
				yy_create_buffer( yyin, YY_BUF_SIZE );
		}

		yy_load_buffer_state(  );
		}

	while ( 1 )		/* loops until end-of-file is reached */
		{
		yy_cp = (yy_c_buf_p);

		/* Support of yytext. */
		*yy_cp = (yy_hold_char);

		/* yy_bp points to the position in yy_ch_buf of the start of
		 * the current run.
		 */
		yy_bp = yy_cp;

		yy_current_state = (yy_start);
yy_match:
		do
			{
			register YY_CHAR yy_c = yy_ec[YY_SC_TO_UI(*yy_cp)];
			if ( yy_accept[yy_current_state] )
				{
				(yy_last_accepting_state) = yy_current_state;
				(yy_last_accepting_cpos) = yy_cp;
				}
			while ( yy_chk[yy_base[yy_current_state] + yy_c] != yy_current_state )
				{
				yy_current_state = (int) yy_def[yy_current_state];
				if ( yy_current_state >= 204 )
					yy_c = yy_meta[(unsigned int) yy_c];
				}
			yy_current_state = yy_nxt[yy_base[yy_current_state] + (unsigned int) yy_c];
			++yy_cp;
			}
		while ( yy_base[yy_current_state] != 216 );

yy_find_action:
		yy_act = yy_accept[yy_current_state];
		if ( yy_act == 0 )
			{ /* have to back up */
			yy_cp = (yy_last_accepting_cpos);
			yy_current_state = (yy_last_accepting_state);
			yy_act = yy_accept[yy_current_state];
			}

		YY_DO_BEFORE_ACTION;

		if ( yy_act != YY_END_OF_BUFFER && yy_rule_can_match_eol[yy_act] )
			{
			int yyl;
			for ( yyl = 0; yyl < yyleng; ++yyl )
				if ( yytext[yyl] == '\n' )
					   
    yylineno++;
;
			}

do_action:	/* This label is used only to access EOF actions. */

		switch ( yy_act )
	{ /* beginning of action switch */
			case 0: /* must back up */
			/* undo the effects of YY_DO_BEFORE_ACTION */
			*yy_cp = (yy_hold_char);
			yy_cp = (yy_last_accepting_cpos);
			yy_current_state = (yy_last_accepting_state);
			goto yy_find_action;

case 1:
YY_RULE_SETUP
{ return T_NOT; }
	YY_BREAK
case 2:
YY_RULE_SETUP
{ return T_EBC; }
	YY_BREAK
case 3:
YY_RULE_SETUP
{ return T_GBC; }
	YY_BREAK
case 4:
YY_RULE_SETUP
{ return T_CABS; }
	YY_BREAK
case 5:
YY_RULE_SETUP
{ return T_CABSP; }
	YY_BREAK
case 6:
YY_RULE_SETUP
{ return T_ABS; }
	YY_BREAK
case 7:
YY_RULE_SETUP
{ return T_ABSP; }
	YY_BREAK
case 8:
YY_RULE_SETUP
{ return T_MEMORY; }
	YY_BREAK
case 9:
YY_RULE_SETUP
{ return T_MOLECULE; }
	YY_BREAK
case 10:
YY_RULE_SETUP
{ return T_MULTIPLICITY; }
	YY_BREAK
case 11:
YY_RULE_SETUP
{ return T_OPTIMIZE; }
	YY_BREAK
case 12:
YY_RULE_SETUP
{ return T_GRADIENT; }
	YY_BREAK
case 13:
YY_RULE_SETUP
{ return T_FREQUENCIES; }
	YY_BREAK
case 14:
YY_RULE_SETUP
{ MPQCInylval.i = 1; return T_BOOL; }
	YY_BREAK
case 15:
YY_RULE_SETUP
{ MPQCInylval.i = 0; return T_BOOL; }
	YY_BREAK
case 16:
YY_RULE_SETUP
{ return T_CHARGE; }
	YY_BREAK
case 17:
YY_RULE_SETUP
{ return T_METHOD; }
	YY_BREAK
case 18:
YY_RULE_SETUP
{ return T_BASIS; }
	YY_BREAK
case 19:
YY_RULE_SETUP
{ return T_AUXBASIS; }
	YY_BREAK
case 20:
YY_RULE_SETUP
{ return T_CARTESIAN; }
	YY_BREAK
case 21:
YY_RULE_SETUP
{ return T_INTERNAL; }
	YY_BREAK
case 22:
YY_RULE_SETUP
{ return T_REDUNDANT; }
	YY_BREAK
case 23:
YY_RULE_SETUP
{ return T_RESTART; }
	YY_BREAK
case 24:
YY_RULE_SETUP
{ return T_CHECKPOINT; }
	YY_BREAK
case 25:
YY_RULE_SETUP
{ return T_XC; }
	YY_BREAK
case 26:
YY_RULE_SETUP
{ return T_SYMMETRY; }
	YY_BREAK
case 27:
YY_RULE_SETUP
{ return T_BOHR; }
	YY_BREAK
case 28:
YY_RULE_SETUP
{ return T_ANGSTROM; }
	YY_BREAK
case 29:
YY_RULE_SETUP
{ return T_DOCC; }
	YY_BREAK
case 30:
YY_RULE_SETUP
{ return T_SOCC; }
	YY_BREAK
case 31:
YY_RULE_SETUP
{ return T_ALPHA; }
	YY_BREAK
case 32:
YY_RULE_SETUP
{ return T_BETA; }
	YY_BREAK
case 33:
YY_RULE_SETUP
{ return T_FROZEN_DOCC; }
	YY_BREAK
case 34:
YY_RULE_SETUP
{ return T_FROZEN_UOCC; }
	YY_BREAK
case 35:
YY_RULE_SETUP
{ return T_GRID; }
	YY_BREAK
case 36:
YY_RULE_SETUP
{ return T_EQUALS; }
	YY_BREAK
case 37:
YY_RULE_SETUP
{ return T_COLON; }
	YY_BREAK
case 38:
YY_RULE_SETUP
{ return T_BEG_OPT; }
	YY_BREAK
case 39:
YY_RULE_SETUP
{ return T_END_OPT; }
	YY_BREAK
case 40:
YY_RULE_SETUP
{ return T_OO_INPUT_KEYWORD; }
	YY_BREAK
case 41:
YY_RULE_SETUP
{ return T_OO_INPUT_KEYWORD; }
	YY_BREAK
case 42:
YY_RULE_SETUP
{ MPQCInylval.str = cstr(yytext);
                  return T_STRING;
                  }
	YY_BREAK
case 43:
YY_RULE_SETUP
{ if (MPQCIn::checking()) return T_STRING;
                  MPQCInylval.str = (char *)malloc(strlen(yytext));
                  if (!MPQCInylval.str) {
                    ExEnv::outn() << "MPQC: {qstring} rule: malloc failed"
                                 << endl;
                    abort();
                    }
                  strcpy(MPQCInylval.str,&yytext[1]);
                  MPQCInylval.str[strlen(MPQCInylval.str)-1] = '\0';
                  return(T_STRING);
                  }
	YY_BREAK
case 44:
YY_RULE_SETUP
; 
	YY_BREAK
case 45:
*yy_cp = (yy_hold_char); /* undo effects of setting up yytext */
(yy_c_buf_p) = yy_cp -= 1;
YY_DO_BEFORE_ACTION; /* set up yytext again */
YY_RULE_SETUP
;
	YY_BREAK
case 46:
/* rule 46 can match eol */
YY_RULE_SETUP
;
	YY_BREAK
case 47:
YY_RULE_SETUP
{ ExEnv::outn() << "MPQC: Illegal character: \""
                               << yytext[0] <<"\"" << endl; }
	YY_BREAK
case 48:
YY_RULE_SETUP
ECHO;
	YY_BREAK
case YY_STATE_EOF(INITIAL):
	yyterminate();

	case YY_END_OF_BUFFER:
		{
		/* Amount of text matched not including the EOB char. */
		int yy_amount_of_matched_text = (int) (yy_cp - (yytext_ptr)) - 1;

		/* Undo the effects of YY_DO_BEFORE_ACTION. */
		*yy_cp = (yy_hold_char);
		YY_RESTORE_YY_MORE_OFFSET

		if ( YY_CURRENT_BUFFER_LVALUE->yy_buffer_status == YY_BUFFER_NEW )
			{
			/* We're scanning a new file or input source.  It's
			 * possible that this happened because the user
			 * just pointed yyin at a new source and called
			 * yylex().  If so, then we have to assure
			 * consistency between YY_CURRENT_BUFFER and our
			 * globals.  Here is the right place to do so, because
			 * this is the first action (other than possibly a
			 * back-up) that will match for the new input source.
			 */
			(yy_n_chars) = YY_CURRENT_BUFFER_LVALUE->yy_n_chars;
			YY_CURRENT_BUFFER_LVALUE->yy_input_file = yyin;
			YY_CURRENT_BUFFER_LVALUE->yy_buffer_status = YY_BUFFER_NORMAL;
			}

		/* Note that here we test for yy_c_buf_p "<=" to the position
		 * of the first EOB in the buffer, since yy_c_buf_p will
		 * already have been incremented past the NUL character
		 * (since all states make transitions on EOB to the
		 * end-of-buffer state).  Contrast this with the test
		 * in input().
		 */
		if ( (yy_c_buf_p) <= &YY_CURRENT_BUFFER_LVALUE->yy_ch_buf[(yy_n_chars)] )
			{ /* This was really a NUL. */
			yy_state_type yy_next_state;

			(yy_c_buf_p) = (yytext_ptr) + yy_amount_of_matched_text;

			yy_current_state = yy_get_previous_state(  );

			/* Okay, we're now positioned to make the NUL
			 * transition.  We couldn't have
			 * yy_get_previous_state() go ahead and do it
			 * for us because it doesn't know how to deal
			 * with the possibility of jamming (and we don't
			 * want to build jamming into it because then it
			 * will run more slowly).
			 */

			yy_next_state = yy_try_NUL_trans( yy_current_state );

			yy_bp = (yytext_ptr) + YY_MORE_ADJ;

			if ( yy_next_state )
				{
				/* Consume the NUL. */
				yy_cp = ++(yy_c_buf_p);
				yy_current_state = yy_next_state;
				goto yy_match;
				}

			else
				{
				yy_cp = (yy_c_buf_p);
				goto yy_find_action;
				}
			}

		else switch ( yy_get_next_buffer(  ) )
			{
			case EOB_ACT_END_OF_FILE:
				{
				(yy_did_buffer_switch_on_eof) = 0;

				if ( yywrap(  ) )
					{
					/* Note: because we've taken care in
					 * yy_get_next_buffer() to have set up
					 * yytext, we can now set up
					 * yy_c_buf_p so that if some total
					 * hoser (like flex itself) wants to
					 * call the scanner after we return the
					 * YY_NULL, it'll still work - another
					 * YY_NULL will get returned.
					 */
					(yy_c_buf_p) = (yytext_ptr) + YY_MORE_ADJ;

					yy_act = YY_STATE_EOF(YY_START);
					goto do_action;
					}

				else
					{
					if ( ! (yy_did_buffer_switch_on_eof) )
						YY_NEW_FILE;
					}
				break;
				}

			case EOB_ACT_CONTINUE_SCAN:
				(yy_c_buf_p) =
					(yytext_ptr) + yy_amount_of_matched_text;

				yy_current_state = yy_get_previous_state(  );

				yy_cp = (yy_c_buf_p);
				yy_bp = (yytext_ptr) + YY_MORE_ADJ;
				goto yy_match;

			case EOB_ACT_LAST_MATCH:
				(yy_c_buf_p) =
				&YY_CURRENT_BUFFER_LVALUE->yy_ch_buf[(yy_n_chars)];

				yy_current_state = yy_get_previous_state(  );

				yy_cp = (yy_c_buf_p);
				yy_bp = (yytext_ptr) + YY_MORE_ADJ;
				goto yy_find_action;
			}
		break;
		}

	default:
		YY_FATAL_ERROR(
			"fatal flex scanner internal error--no action found" );
	} /* end of action switch */
		} /* end of scanning one token */
} /* end of yylex */

yyFlexLexer::yyFlexLexer( std::istream* arg_yyin, std::ostream* arg_yyout )
{
	yyin = arg_yyin;
	yyout = arg_yyout;
	yy_c_buf_p = 0;
	yy_init = 1;
	yy_start = 0;
	yy_flex_debug = 0;
	yylineno = 1;	// this will only get updated if %option yylineno

	yy_did_buffer_switch_on_eof = 0;

	yy_looking_for_trail_begin = 0;
	yy_more_flag = 0;
	yy_more_len = 0;
	yy_more_offset = yy_prev_more_offset = 0;

	yy_start_stack_ptr = yy_start_stack_depth = 0;
	yy_start_stack = 0;

    (yy_buffer_stack) = 0;
    (yy_buffer_stack_top) = 0;
    (yy_buffer_stack_max) = 0;

	yy_state_buf = 0;

}

yyFlexLexer::~yyFlexLexer()
{
	delete [] yy_state_buf;
	MPQCInfree(yy_start_stack  );
	yy_delete_buffer( YY_CURRENT_BUFFER );
}

void yyFlexLexer::switch_streams( std::istream* new_in, std::ostream* new_out )
{
	if ( new_in )
		{
		yy_delete_buffer( YY_CURRENT_BUFFER );
		yy_switch_to_buffer( yy_create_buffer( new_in, YY_BUF_SIZE  ) );
		}

	if ( new_out )
		yyout = new_out;
}

#ifdef YY_INTERACTIVE
int yyFlexLexer::LexerInput( char* buf, int /* max_size */ )
#else
int yyFlexLexer::LexerInput( char* buf, int max_size )
#endif
{
	if ( yyin->eof() || yyin->fail() )
		return 0;

#ifdef YY_INTERACTIVE
	yyin->get( buf[0] );

	if ( yyin->eof() )
		return 0;

	if ( yyin->bad() )
		return -1;

	return 1;

#else
	(void) yyin->read( buf, max_size );

	if ( yyin->bad() )
		return -1;
	else
		return yyin->gcount();
#endif
}

void yyFlexLexer::LexerOutput( const char* buf, int size )
{
	(void) yyout->write( buf, size );
}

/* yy_get_next_buffer - try to read in a new buffer
 *
 * Returns a code representing an action:
 *	EOB_ACT_LAST_MATCH -
 *	EOB_ACT_CONTINUE_SCAN - continue scanning from current position
 *	EOB_ACT_END_OF_FILE - end of file
 */
int yyFlexLexer::yy_get_next_buffer()
{
    	register char *dest = YY_CURRENT_BUFFER_LVALUE->yy_ch_buf;
	register char *source = (yytext_ptr);
	register int number_to_move, i;
	int ret_val;

	if ( (yy_c_buf_p) > &YY_CURRENT_BUFFER_LVALUE->yy_ch_buf[(yy_n_chars) + 1] )
		YY_FATAL_ERROR(
		"fatal flex scanner internal error--end of buffer missed" );

	if ( YY_CURRENT_BUFFER_LVALUE->yy_fill_buffer == 0 )
		{ /* Don't try to fill the buffer, so this is an EOF. */
		if ( (yy_c_buf_p) - (yytext_ptr) - YY_MORE_ADJ == 1 )
			{
			/* We matched a single character, the EOB, so
			 * treat this as a final EOF.
			 */
			return EOB_ACT_END_OF_FILE;
			}

		else
			{
			/* We matched some text prior to the EOB, first
			 * process it.
			 */
			return EOB_ACT_LAST_MATCH;
			}
		}

	/* Try to read more data. */

	/* First move last chars to start of buffer. */
	number_to_move = (int) ((yy_c_buf_p) - (yytext_ptr)) - 1;

	for ( i = 0; i < number_to_move; ++i )
		*(dest++) = *(source++);

	if ( YY_CURRENT_BUFFER_LVALUE->yy_buffer_status == YY_BUFFER_EOF_PENDING )
		/* don't do the read, it's not guaranteed to return an EOF,
		 * just force an EOF
		 */
		YY_CURRENT_BUFFER_LVALUE->yy_n_chars = (yy_n_chars) = 0;

	else
		{
			size_t num_to_read =
			YY_CURRENT_BUFFER_LVALUE->yy_buf_size - number_to_move - 1;

		while ( num_to_read <= 0 )
			{ /* Not enough room in the buffer - grow it. */

			/* just a shorter name for the current buffer */
			YY_BUFFER_STATE b = YY_CURRENT_BUFFER;

			int yy_c_buf_p_offset =
				(int) ((yy_c_buf_p) - b->yy_ch_buf);

			if ( b->yy_is_our_buffer )
				{
				int new_size = b->yy_buf_size * 2;

				if ( new_size <= 0 )
					b->yy_buf_size += b->yy_buf_size / 8;
				else
					b->yy_buf_size *= 2;

				b->yy_ch_buf = (char *)
					/* Include room in for 2 EOB chars. */
					MPQCInrealloc((void *) b->yy_ch_buf,b->yy_buf_size + 2  );
				}
			else
				/* Can't grow it, we don't own it. */
				b->yy_ch_buf = 0;

			if ( ! b->yy_ch_buf )
				YY_FATAL_ERROR(
				"fatal error - scanner input buffer overflow" );

			(yy_c_buf_p) = &b->yy_ch_buf[yy_c_buf_p_offset];

			num_to_read = YY_CURRENT_BUFFER_LVALUE->yy_buf_size -
						number_to_move - 1;

			}

		if ( num_to_read > YY_READ_BUF_SIZE )
			num_to_read = YY_READ_BUF_SIZE;

		/* Read in more data. */
		YY_INPUT( (&YY_CURRENT_BUFFER_LVALUE->yy_ch_buf[number_to_move]),
			(yy_n_chars), num_to_read );

		YY_CURRENT_BUFFER_LVALUE->yy_n_chars = (yy_n_chars);
		}

	if ( (yy_n_chars) == 0 )
		{
		if ( number_to_move == YY_MORE_ADJ )
			{
			ret_val = EOB_ACT_END_OF_FILE;
			yyrestart( yyin  );
			}

		else
			{
			ret_val = EOB_ACT_LAST_MATCH;
			YY_CURRENT_BUFFER_LVALUE->yy_buffer_status =
				YY_BUFFER_EOF_PENDING;
			}
		}

	else
		ret_val = EOB_ACT_CONTINUE_SCAN;

	(yy_n_chars) += number_to_move;
	YY_CURRENT_BUFFER_LVALUE->yy_ch_buf[(yy_n_chars)] = YY_END_OF_BUFFER_CHAR;
	YY_CURRENT_BUFFER_LVALUE->yy_ch_buf[(yy_n_chars) + 1] = YY_END_OF_BUFFER_CHAR;

	(yytext_ptr) = &YY_CURRENT_BUFFER_LVALUE->yy_ch_buf[0];

	return ret_val;
}

/* yy_get_previous_state - get the state just before the EOB char was reached */

    yy_state_type yyFlexLexer::yy_get_previous_state()
{
	register yy_state_type yy_current_state;
	register char *yy_cp;
    
	yy_current_state = (yy_start);

	for ( yy_cp = (yytext_ptr) + YY_MORE_ADJ; yy_cp < (yy_c_buf_p); ++yy_cp )
		{
		register YY_CHAR yy_c = (*yy_cp ? yy_ec[YY_SC_TO_UI(*yy_cp)] : 1);
		if ( yy_accept[yy_current_state] )
			{
			(yy_last_accepting_state) = yy_current_state;
			(yy_last_accepting_cpos) = yy_cp;
			}
		while ( yy_chk[yy_base[yy_current_state] + yy_c] != yy_current_state )
			{
			yy_current_state = (int) yy_def[yy_current_state];
			if ( yy_current_state >= 204 )
				yy_c = yy_meta[(unsigned int) yy_c];
			}
		yy_current_state = yy_nxt[yy_base[yy_current_state] + (unsigned int) yy_c];
		}

	return yy_current_state;
}

/* yy_try_NUL_trans - try to make a transition on the NUL character
 *
 * synopsis
 *	next_state = yy_try_NUL_trans( current_state );
 */
    yy_state_type yyFlexLexer::yy_try_NUL_trans( yy_state_type yy_current_state )
{
	register int yy_is_jam;
    	register char *yy_cp = (yy_c_buf_p);

	register YY_CHAR yy_c = 1;
	if ( yy_accept[yy_current_state] )
		{
		(yy_last_accepting_state) = yy_current_state;
		(yy_last_accepting_cpos) = yy_cp;
		}
	while ( yy_chk[yy_base[yy_current_state] + yy_c] != yy_current_state )
		{
		yy_current_state = (int) yy_def[yy_current_state];
		if ( yy_current_state >= 204 )
			yy_c = yy_meta[(unsigned int) yy_c];
		}
	yy_current_state = yy_nxt[yy_base[yy_current_state] + (unsigned int) yy_c];
	yy_is_jam = (yy_current_state == 203);

	return yy_is_jam ? 0 : yy_current_state;
}

    void yyFlexLexer::yyunput( int c, register char* yy_bp)
{
	register char *yy_cp;
    
    yy_cp = (yy_c_buf_p);

	/* undo effects of setting up yytext */
	*yy_cp = (yy_hold_char);

	if ( yy_cp < YY_CURRENT_BUFFER_LVALUE->yy_ch_buf + 2 )
		{ /* need to shift things up to make room */
		/* +2 for EOB chars. */
		register int number_to_move = (yy_n_chars) + 2;
		register char *dest = &YY_CURRENT_BUFFER_LVALUE->yy_ch_buf[
					YY_CURRENT_BUFFER_LVALUE->yy_buf_size + 2];
		register char *source =
				&YY_CURRENT_BUFFER_LVALUE->yy_ch_buf[number_to_move];

		while ( source > YY_CURRENT_BUFFER_LVALUE->yy_ch_buf )
			*--dest = *--source;

		yy_cp += (int) (dest - source);
		yy_bp += (int) (dest - source);
		YY_CURRENT_BUFFER_LVALUE->yy_n_chars =
			(yy_n_chars) = YY_CURRENT_BUFFER_LVALUE->yy_buf_size;

		if ( yy_cp < YY_CURRENT_BUFFER_LVALUE->yy_ch_buf + 2 )
			YY_FATAL_ERROR( "flex scanner push-back overflow" );
		}

	*--yy_cp = (char) c;

    if ( c == '\n' ){
        --yylineno;
    }

	(yytext_ptr) = yy_bp;
	(yy_hold_char) = *yy_cp;
	(yy_c_buf_p) = yy_cp;
}

    int yyFlexLexer::yyinput()
{
	int c;
    
	*(yy_c_buf_p) = (yy_hold_char);

	if ( *(yy_c_buf_p) == YY_END_OF_BUFFER_CHAR )
		{
		/* yy_c_buf_p now points to the character we want to return.
		 * If this occurs *before* the EOB characters, then it's a
		 * valid NUL; if not, then we've hit the end of the buffer.
		 */
		if ( (yy_c_buf_p) < &YY_CURRENT_BUFFER_LVALUE->yy_ch_buf[(yy_n_chars)] )
			/* This was really a NUL. */
			*(yy_c_buf_p) = '\0';

		else
			{ /* need more input */
			int offset = (yy_c_buf_p) - (yytext_ptr);
			++(yy_c_buf_p);

			switch ( yy_get_next_buffer(  ) )
				{
				case EOB_ACT_LAST_MATCH:
					/* This happens because yy_g_n_b()
					 * sees that we've accumulated a
					 * token and flags that we need to
					 * try matching the token before
					 * proceeding.  But for input(),
					 * there's no matching to consider.
					 * So convert the EOB_ACT_LAST_MATCH
					 * to EOB_ACT_END_OF_FILE.
					 */

					/* Reset buffer status. */
					yyrestart( yyin );

					/*FALLTHROUGH*/

				case EOB_ACT_END_OF_FILE:
					{
					if ( yywrap(  ) )
						return EOF;

					if ( ! (yy_did_buffer_switch_on_eof) )
						YY_NEW_FILE;
#ifdef __cplusplus
					return yyinput();
#else
					return input();
#endif
					}

				case EOB_ACT_CONTINUE_SCAN:
					(yy_c_buf_p) = (yytext_ptr) + offset;
					break;
				}
			}
		}

	c = *(unsigned char *) (yy_c_buf_p);	/* cast for 8-bit char's */
	*(yy_c_buf_p) = '\0';	/* preserve yytext */
	(yy_hold_char) = *++(yy_c_buf_p);

	if ( c == '\n' )
		   
    yylineno++;
;

	return c;
}

/** Immediately switch to a different input stream.
 * @param input_file A readable stream.
 * 
 * @note This function does not reset the start condition to @c INITIAL .
 */
    void yyFlexLexer::yyrestart( std::istream* input_file )
{
    
	if ( ! YY_CURRENT_BUFFER ){
        yyensure_buffer_stack ();
		YY_CURRENT_BUFFER_LVALUE =
            yy_create_buffer( yyin, YY_BUF_SIZE );
	}

	yy_init_buffer( YY_CURRENT_BUFFER, input_file );
	yy_load_buffer_state(  );
}

/** Switch to a different input buffer.
 * @param new_buffer The new input buffer.
 * 
 */
    void yyFlexLexer::yy_switch_to_buffer( YY_BUFFER_STATE new_buffer )
{
    
	/* TODO. We should be able to replace this entire function body
	 * with
	 *		yypop_buffer_state();
	 *		yypush_buffer_state(new_buffer);
     */
	yyensure_buffer_stack ();
	if ( YY_CURRENT_BUFFER == new_buffer )
		return;

	if ( YY_CURRENT_BUFFER )
		{
		/* Flush out information for old buffer. */
		*(yy_c_buf_p) = (yy_hold_char);
		YY_CURRENT_BUFFER_LVALUE->yy_buf_pos = (yy_c_buf_p);
		YY_CURRENT_BUFFER_LVALUE->yy_n_chars = (yy_n_chars);
		}

	YY_CURRENT_BUFFER_LVALUE = new_buffer;
	yy_load_buffer_state(  );

	/* We don't actually know whether we did this switch during
	 * EOF (yywrap()) processing, but the only time this flag
	 * is looked at is after yywrap() is called, so it's safe
	 * to go ahead and always set it.
	 */
	(yy_did_buffer_switch_on_eof) = 1;
}

    void yyFlexLexer::yy_load_buffer_state()
{
    	(yy_n_chars) = YY_CURRENT_BUFFER_LVALUE->yy_n_chars;
	(yytext_ptr) = (yy_c_buf_p) = YY_CURRENT_BUFFER_LVALUE->yy_buf_pos;
	yyin = YY_CURRENT_BUFFER_LVALUE->yy_input_file;
	(yy_hold_char) = *(yy_c_buf_p);
}

/** Allocate and initialize an input buffer state.
 * @param file A readable stream.
 * @param size The character buffer size in bytes. When in doubt, use @c YY_BUF_SIZE.
 * 
 * @return the allocated buffer state.
 */
    YY_BUFFER_STATE yyFlexLexer::yy_create_buffer( std::istream* file, int size )
{
	YY_BUFFER_STATE b;
    
	b = (YY_BUFFER_STATE) MPQCInalloc(sizeof( struct yy_buffer_state )  );
	if ( ! b )
		YY_FATAL_ERROR( "out of dynamic memory in yy_create_buffer()" );

	b->yy_buf_size = size;

	/* yy_ch_buf has to be 2 characters longer than the size given because
	 * we need to put in 2 end-of-buffer characters.
	 */
	b->yy_ch_buf = (char *) MPQCInalloc(b->yy_buf_size + 2  );
	if ( ! b->yy_ch_buf )
		YY_FATAL_ERROR( "out of dynamic memory in yy_create_buffer()" );

	b->yy_is_our_buffer = 1;

	yy_init_buffer( b, file );

	return b;
}

/** Destroy the buffer.
 * @param b a buffer created with yy_create_buffer()
 * 
 */
    void yyFlexLexer::yy_delete_buffer( YY_BUFFER_STATE b )
{
    
	if ( ! b )
		return;

	if ( b == YY_CURRENT_BUFFER ) /* Not sure if we should pop here. */
		YY_CURRENT_BUFFER_LVALUE = (YY_BUFFER_STATE) 0;

	if ( b->yy_is_our_buffer )
		MPQCInfree((void *) b->yy_ch_buf  );

	MPQCInfree((void *) b  );
}


/* Initializes or reinitializes a buffer.
 * This function is sometimes called more than once on the same buffer,
 * such as during a yyrestart() or at EOF.
 */
    void yyFlexLexer::yy_init_buffer( YY_BUFFER_STATE b, std::istream* file )

{
	int oerrno = errno;
    
	yy_flush_buffer( b );

	b->yy_input_file = file;
	b->yy_fill_buffer = 1;

    /* If b is the current buffer, then yy_init_buffer was _probably_
     * called from yyrestart() or through yy_get_next_buffer.
     * In that case, we don't want to reset the lineno or column.
     */
    if (b != YY_CURRENT_BUFFER){
        b->yy_bs_lineno = 1;
        b->yy_bs_column = 0;
    }

	b->yy_is_interactive = 0;
	errno = oerrno;
}

/** Discard all buffered characters. On the next scan, YY_INPUT will be called.
 * @param b the buffer state to be flushed, usually @c YY_CURRENT_BUFFER.
 * 
 */
    void yyFlexLexer::yy_flush_buffer( YY_BUFFER_STATE b )
{
    	if ( ! b )
		return;

	b->yy_n_chars = 0;

	/* We always need two end-of-buffer characters.  The first causes
	 * a transition to the end-of-buffer state.  The second causes
	 * a jam in that state.
	 */
	b->yy_ch_buf[0] = YY_END_OF_BUFFER_CHAR;
	b->yy_ch_buf[1] = YY_END_OF_BUFFER_CHAR;

	b->yy_buf_pos = &b->yy_ch_buf[0];

	b->yy_at_bol = 1;
	b->yy_buffer_status = YY_BUFFER_NEW;

	if ( b == YY_CURRENT_BUFFER )
		yy_load_buffer_state(  );
}

/** Pushes the new state onto the stack. The new state becomes
 *  the current state. This function will allocate the stack
 *  if necessary.
 *  @param new_buffer The new state.
 *  
 */
void yyFlexLexer::yypush_buffer_state (YY_BUFFER_STATE new_buffer)
{
    	if (new_buffer == NULL)
		return;

	yyensure_buffer_stack();

	/* This block is copied from yy_switch_to_buffer. */
	if ( YY_CURRENT_BUFFER )
		{
		/* Flush out information for old buffer. */
		*(yy_c_buf_p) = (yy_hold_char);
		YY_CURRENT_BUFFER_LVALUE->yy_buf_pos = (yy_c_buf_p);
		YY_CURRENT_BUFFER_LVALUE->yy_n_chars = (yy_n_chars);
		}

	/* Only push if top exists. Otherwise, replace top. */
	if (YY_CURRENT_BUFFER)
		(yy_buffer_stack_top)++;
	YY_CURRENT_BUFFER_LVALUE = new_buffer;

	/* copied from yy_switch_to_buffer. */
	yy_load_buffer_state(  );
	(yy_did_buffer_switch_on_eof) = 1;
}

/** Removes and deletes the top of the stack, if present.
 *  The next element becomes the new top.
 *  
 */
void yyFlexLexer::yypop_buffer_state (void)
{
    	if (!YY_CURRENT_BUFFER)
		return;

	yy_delete_buffer(YY_CURRENT_BUFFER );
	YY_CURRENT_BUFFER_LVALUE = NULL;
	if ((yy_buffer_stack_top) > 0)
		--(yy_buffer_stack_top);

	if (YY_CURRENT_BUFFER) {
		yy_load_buffer_state(  );
		(yy_did_buffer_switch_on_eof) = 1;
	}
}

/* Allocates the stack if it does not exist.
 *  Guarantees space for at least one push.
 */
void yyFlexLexer::yyensure_buffer_stack(void)
{
	int num_to_alloc;
    
	if (!(yy_buffer_stack)) {

		/* First allocation is just for 2 elements, since we don't know if this
		 * scanner will even need a stack. We use 2 instead of 1 to avoid an
		 * immediate realloc on the next call.
         */
		num_to_alloc = 1;
		(yy_buffer_stack) = (struct yy_buffer_state**)MPQCInalloc
								(num_to_alloc * sizeof(struct yy_buffer_state*)
								);
		
		memset((yy_buffer_stack), 0, num_to_alloc * sizeof(struct yy_buffer_state*));
				
		(yy_buffer_stack_max) = num_to_alloc;
		(yy_buffer_stack_top) = 0;
		return;
	}

	if ((yy_buffer_stack_top) >= ((yy_buffer_stack_max)) - 1){

		/* Increase the buffer to prepare for a possible push. */
		int grow_size = 8 /* arbitrary grow size */;

		num_to_alloc = (yy_buffer_stack_max) + grow_size;
		(yy_buffer_stack) = (struct yy_buffer_state**)MPQCInrealloc
								((yy_buffer_stack),
								num_to_alloc * sizeof(struct yy_buffer_state*)
								);

		/* zero only the new slots.*/
		memset((yy_buffer_stack) + (yy_buffer_stack_max), 0, grow_size * sizeof(struct yy_buffer_state*));
		(yy_buffer_stack_max) = num_to_alloc;
	}
}

    void yyFlexLexer::yy_push_state( int new_state )
{
    	if ( (yy_start_stack_ptr) >= (yy_start_stack_depth) )
		{
		yy_size_t new_size;

		(yy_start_stack_depth) += YY_START_STACK_INCR;
		new_size = (yy_start_stack_depth) * sizeof( int );

		if ( ! (yy_start_stack) )
			(yy_start_stack) = (int *) MPQCInalloc(new_size  );

		else
			(yy_start_stack) = (int *) MPQCInrealloc((void *) (yy_start_stack),new_size  );

		if ( ! (yy_start_stack) )
			YY_FATAL_ERROR(
			"out of memory expanding start-condition stack" );
		}

	(yy_start_stack)[(yy_start_stack_ptr)++] = YY_START;

	BEGIN(new_state);
}

    void yyFlexLexer::yy_pop_state()
{
    	if ( --(yy_start_stack_ptr) < 0 )
		YY_FATAL_ERROR( "start-condition stack underflow" );

	BEGIN((yy_start_stack)[(yy_start_stack_ptr)]);
}

    int yyFlexLexer::yy_top_state()
{
    	return (yy_start_stack)[(yy_start_stack_ptr) - 1];
}

#ifndef YY_EXIT_FAILURE
#define YY_EXIT_FAILURE 2
#endif

void yyFlexLexer::LexerError( yyconst char msg[] )
{
    	std::cerr << msg << std::endl;
	exit( YY_EXIT_FAILURE );
}

/* Redefine yyless() so it works in section 3 code. */

#undef yyless
#define yyless(n) \
	do \
		{ \
		/* Undo effects of setting up yytext. */ \
        int yyless_macro_arg = (n); \
        YY_LESS_LINENO(yyless_macro_arg);\
		yytext[yyleng] = (yy_hold_char); \
		(yy_c_buf_p) = yytext + yyless_macro_arg; \
		(yy_hold_char) = *(yy_c_buf_p); \
		*(yy_c_buf_p) = '\0'; \
		yyleng = yyless_macro_arg; \
		} \
	while ( 0 )

/* Accessor  methods (get/set functions) to struct members. */

/*
 * Internal utility routines.
 */

#ifndef yytext_ptr
static void yy_flex_strncpy (char* s1, yyconst char * s2, int n )
{
	register int i;
    	for ( i = 0; i < n; ++i )
		s1[i] = s2[i];
}
#endif

#ifdef YY_NEED_STRLEN
static int yy_flex_strlen (yyconst char * s )
{
	register int n;
    	for ( n = 0; s[n]; ++n )
		;

	return n;
}
#endif

void *MPQCInalloc (yy_size_t  size )
{
	return (void *) malloc( size );
}

void *MPQCInrealloc  (void * ptr, yy_size_t  size )
{
	/* The cast to (char *) in the following accommodates both
	 * implementations that use char* generic pointers, and those
	 * that use void* generic pointers.  It works with the latter
	 * because both ANSI C and C++ allow castless assignment from
	 * any pointer type to void*, and deal with argument conversions
	 * as though doing an assignment.
	 */
	return (void *) realloc( (char *) ptr, size );
}

void MPQCInfree (void * ptr )
{
	free( (char *) ptr );	/* see MPQCInrealloc() for (char *) cast */
}

#define YYTABLES_NAME "yytables"

#undef YY_NEW_FILE
#undef YY_FLUSH_BUFFER
#undef yy_set_bol
#undef yy_new_buffer
#undef yy_set_interactive
#undef yytext_ptr
#undef YY_DO_BEFORE_ACTION

#ifdef YY_DECL_IS_OURS
#undef YY_DECL_IS_OURS
#undef YY_DECL
#endif

int
MPQCInwrap()
{
  return 1;
}

mpqc-2.3.1/src/bin/mpqc/scan.ll0000644001335200001440000000572710216617315015623 0ustar  cljanssusers%option c++ prefix="MPQCIn" yylineno

%{

#if !defined(SUN4)
#include 
#endif

#include 

#include "mpqcin.h"
#include "parse.h"

using namespace sc;

#define YY_NO_UNISTD_H
extern "C" int MPQCInwrap();

#ifndef yywrap
#  define yywrap MPQCInwrap
#endif

static inline char *
cstr(char *yytext)
{
  if (MPQCIn::checking()) return 0;
  char *ret;
  int strlenyytext = strlen(yytext);
  ret = (char *)malloc(strlenyytext+1);
  if (!ret) {
    ExEnv::outn() << "MPQC: malloc failed"
                 << endl;
    abort();
  }
  strcpy(ret,yytext);
  return ret;
}

%}
string  [A-Za-z0-9_\.*+-/']*
qstring \"[^"\n]+\"
%%
"!"             { return T_NOT; }
"ebc"           { return T_EBC; }
"gbc"           { return T_GBC; }
"cabs"          { return T_CABS; }
"cabs+"         { return T_CABSP; }
"abs"           { return T_ABS; }
"abs+"          { return T_ABSP; }
"memory"        { return T_MEMORY; }
"molecule"      { return T_MOLECULE; }
"multiplicity"  { return T_MULTIPLICITY; }
"optimize"      { return T_OPTIMIZE; }
"gradient"      { return T_GRADIENT; }
"frequencies"   { return T_FREQUENCIES; }
"yes"           { yylval.i = 1; return T_BOOL; }
"no"            { yylval.i = 0; return T_BOOL; }
"charge"        { return T_CHARGE; }
"method"        { return T_METHOD; }
"basis"         { return T_BASIS; }
"auxbasis"      { return T_AUXBASIS; }
"cartesian"     { return T_CARTESIAN; }
"internal"      { return T_INTERNAL; }
"redundant"     { return T_REDUNDANT; }
"restart"       { return T_RESTART; }
"checkpoint"    { return T_CHECKPOINT; }
"xc"            { return T_XC; }
"symmetry"      { return T_SYMMETRY; }
"bohr"          { return T_BOHR; }
"angstrom"      { return T_ANGSTROM; }
"docc"          { return T_DOCC; }
"socc"          { return T_SOCC; }
"alpha"         { return T_ALPHA; }
"beta"          { return T_BETA; }
"frozen_docc"   { return T_FROZEN_DOCC; }
"frozen_uocc"   { return T_FROZEN_UOCC; }
"grid"          { return T_GRID; }
"="             { return T_EQUALS; }
":"             { return T_COLON; }
"("             { return T_BEG_OPT; }
")"             { return T_END_OPT; }
"<"             { return T_OO_INPUT_KEYWORD; }
"mpqc"          { return T_OO_INPUT_KEYWORD; }
{string}        { yylval.str = cstr(yytext);
                  return T_STRING;
                  }
{qstring}       { if (MPQCIn::checking()) return T_STRING;
                  yylval.str = (char *)malloc(strlen(yytext));
                  if (!yylval.str) {
                    ExEnv::outn() << "MPQC: {qstring} rule: malloc failed"
                                 << endl;
                    abort();
                    }
                  strcpy(yylval.str,&yytext[1]);
                  yylval.str[strlen(yylval.str)-1] = '\0';
                  return(T_STRING);
                  }
[ \t]+          ; 
%.*$            ;
[\n\r\f]        ;
.               { ExEnv::outn() << "MPQC: Illegal character: \""
                               << yytext[0] <<"\"" << endl; }
%%

int
MPQCInwrap()
{
  return 1;
}
mpqc-2.3.1/src/bin/mpqc/version.h0000644001335200001440000000003307333615132016166 0ustar  cljanssusers#define MPQC_VERSION "1.2"
mpqc-2.3.1/src/bin/mpqc/validate/0000755001335200001440000000000010410320730016110 5ustar  cljanssusersmpqc-2.3.1/src/bin/mpqc/validate/ckpt/0000755001335200001440000000000010410320730017051 5ustar  cljanssusersmpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_0clksb3lyp.in0000644001335200001440000000140707333615132022427 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "B3LYP" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_0clksbp86.in0000644001335200001440000000140607333615132022154 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "BP86" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_0clkshfg96.in0000644001335200001440000000140707333615132022321 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "HFG96" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_0clkskmlyp.in0000644001335200001440000000140710406115660022526 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "KMLYP" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_0clkskmlyp.qci0000644001335200001440000000003510406115660022670 0ustar  cljanssusersmethod: generic
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_0clksmpwpw91.in0000644001335200001440000000141107333615132022715 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "mPWPW91" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_0clkspbe.in0000644001335200001440000000140507333615132022142 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "PBE" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_0clkspw91.in0000644001335200001440000000140607333615132022175 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "PW91" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_0clksspz81.in0000644001335200001440000000140707333615132022363 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "SPZ81" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_0clkssvwn1.in0000644001335200001440000000140707333615132022454 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "SVWN1" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_0clkssvwn1rpa.in0000644001335200001440000000141207333615132023153 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "SVWN1RPA" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_0clkssvwn2.in0000644001335200001440000000140707333615132022455 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "SVWN2" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_0clkssvwn3.in0000644001335200001440000000140707333615132022456 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "SVWN3" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_0clkssvwn4.in0000644001335200001440000000140707333615132022457 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "SVWN4" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_0clkssvwn5.in0000644001335200001440000000140707333615132022460 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "SVWN5" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_0clksxalpha.in0000644001335200001440000000141007333615132022645 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "XALPHA" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_0clscf.in0000644001335200001440000000142307333615132021611 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_0clscf.qci0000644001335200001440000000003107333615132021751 0ustar  cljanssusersmethod: scf
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_0efcopt.in0000644001335200001440000000301007333615132021771 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = C1
  angstroms = yes
  { atoms geometry } = {
    N     [     0.51607603     0.04519735    -0.95614194 ]
    H     [    -0.19547589     0.17839942    -1.65845361 ]
    C     [     0.03095251    -0.69526932     0.25445565 ]
    C     [    -0.06456519     0.77121302     0.60822996 ]
    H     [     0.85374037     1.04857415    -0.32020191 ]
    H     [    -0.88816493    -1.22489056     0.08294898 ]
    H     [     0.79530751    -1.28353418     0.71918150 ]
    H     [    -1.04787041     1.16031014     0.35868556 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  restart = no
  checkpoint = yes
  savestate = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
    followed:(
      coor: [
        :(atoms = [1 5])
        :(atoms = [4 5])
      ]
      coef = [     1.0 -1.0]
    )
  )
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 16000000
  )
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 1
    function = $..:mole
    transition_state = yes
    hessian = [ [ -0.1 ] ]
    mode_following = yes
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_0efcopt.qci0000644001335200001440000000003207333615132022140 0ustar  cljanssusersmethod: scf
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_0hsosksxalpha.in0000644001335200001440000000102507333615132023225 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [ 0.0 0.0 0.0 ]
    H     [ 0.0 0.0 1.0 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "XALPHA" )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_0hsosscf.in0000644001335200001440000000073707333615132022176 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [ 0.0 0.0 0.0 ]
    H     [ 0.0 0.0 1.0 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_0hsosscf.qci0000644001335200001440000000003307333615132022331 0ustar  cljanssusersmethod: roscf
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_0mp2.in0000644001335200001440000000133407333615132021216 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_0mp2.qci0000644001335200001440000000003107333615132021355 0ustar  cljanssusersmethod: mp2
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_0qnewtopt.in0000644001335200001440000000203007333615132022373 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = yes
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 16000000
  )
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 1
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_0qnewtopt.qci0000644001335200001440000000003207333615132022541 0ustar  cljanssusersmethod: scf
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_0uksxalpha.in0000644001335200001440000000102207333615132022512 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [ 0.0 0.0 0.0 ]
    H     [ 0.0 0.0 1.0 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "XALPHA" )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_0zapt2.in0000644001335200001440000000114107333615132021554 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [ 0.0 0.0 0.0 ]
    H     [ 0.0 0.0 1.0 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_0zapt2.qci0000644001335200001440000000003307333615132021721 0ustar  cljanssusersmethod: zapt2
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_1clksb3lyp.in0000644001335200001440000000017107333615133022426 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0clksb3lyp.wfn"
  do_energy = yes
  do_gradient = yes
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_1clksblyp.in0000644001335200001440000000017007333615133022342 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0clksblyp.wfn"
  do_energy = yes
  do_gradient = yes
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_1clksbp86.in0000644001335200001440000000017007333615133022153 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0clksbp86.wfn"
  do_energy = yes
  do_gradient = yes
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_1clkshfg96.in0000644001335200001440000000017107333615133022320 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0clkshfg96.wfn"
  do_energy = yes
  do_gradient = yes
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_1clkskmlyp.in0000644001335200001440000000017110406115660022524 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0clkskmlyp.wfn"
  do_energy = yes
  do_gradient = yes
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_1clkskmlyp.qci0000644001335200001440000000003610406115660022672 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_1clksmpwpw91.in0000644001335200001440000000017307333615133022723 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0clksmpwpw91.wfn"
  do_energy = yes
  do_gradient = yes
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_1clkspbe.in0000644001335200001440000000016707333615133022150 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0clkspbe.wfn"
  do_energy = yes
  do_gradient = yes
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_1clkspw91.in0000644001335200001440000000017007333615133022174 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0clkspw91.wfn"
  do_energy = yes
  do_gradient = yes
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_1clksspz81.in0000644001335200001440000000017107333615133022362 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0clksspz81.wfn"
  do_energy = yes
  do_gradient = yes
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_1clkssvwn1.in0000644001335200001440000000017107333615133022453 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0clkssvwn1.wfn"
  do_energy = yes
  do_gradient = yes
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_1clkssvwn1rpa.in0000644001335200001440000000017407333615133023161 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0clkssvwn1rpa.wfn"
  do_energy = yes
  do_gradient = yes
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_1clkssvwn2.in0000644001335200001440000000017107333615133022454 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0clkssvwn2.wfn"
  do_energy = yes
  do_gradient = yes
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_1clkssvwn3.in0000644001335200001440000000017107333615133022455 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0clkssvwn3.wfn"
  do_energy = yes
  do_gradient = yes
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_1clkssvwn4.in0000644001335200001440000000017107333615133022456 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0clkssvwn4.wfn"
  do_energy = yes
  do_gradient = yes
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_1clkssvwn5.in0000644001335200001440000000017107333615133022457 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0clkssvwn5.wfn"
  do_energy = yes
  do_gradient = yes
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_1clksxalpha.in0000644001335200001440000000017207333615133022653 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0clksxalpha.wfn"
  do_energy = yes
  do_gradient = yes
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_1clscf.in0000644001335200001440000000016507333615133021615 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0clscf.wfn"
  do_energy = yes
  do_gradient = yes
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_1clscf.qci0000644001335200001440000000003207333615133021754 0ustar  cljanssusersmethod: scf
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_1efcopt.in0000644001335200001440000000014307333615133021777 0ustar  cljanssusersmpqc: (
  checkpoint = yes
  savestate = no
  restart = yes
  restart_file = "ckpt_0efcopt.ckpt"
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_1efcopt.qci0000644001335200001440000000003207333615133022142 0ustar  cljanssusersmethod: scf
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_1hsosksxalpha.in0000644001335200001440000000017407333615133023233 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0hsosksxalpha.wfn"
  do_energy = yes
  do_gradient = yes
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_1hsosscf.in0000644001335200001440000000016707333615133022175 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0hsosscf.wfn"
  do_energy = yes
  do_gradient = yes
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_1hsosscf.qci0000644001335200001440000000003407333615133022334 0ustar  cljanssusersmethod: roscf
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_1mp2.in0000644001335200001440000000016307333615133021217 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0mp2.wfn"
  do_energy = yes
  do_gradient = yes
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_1mp2.qci0000644001335200001440000000003207333615133021360 0ustar  cljanssusersmethod: mp2
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_1qnewtopt.in0000644001335200001440000000014507333615133022402 0ustar  cljanssusersmpqc: (
  checkpoint = yes
  savestate = no
  restart = yes
  restart_file = "ckpt_0qnewtopt.ckpt"
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_1qnewtopt.qci0000644001335200001440000000003207333615133022543 0ustar  cljanssusersmethod: scf
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_1uksxalpha.in0000644001335200001440000000017107333615133022520 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0uksxalpha.wfn"
  do_energy = yes
  do_gradient = yes
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_1zapt2.in0000644001335200001440000000016407333615133021562 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0zapt2.wfn"
  do_energy = yes
  do_gradient = no
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_1zapt2.qci0000644001335200001440000000003307333615133021723 0ustar  cljanssusersmethod: zapt2
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_2efcopt.in0000644001335200001440000000014207333615133021777 0ustar  cljanssusersmpqc: (
  checkpoint = no
  savestate = no
  restart = yes
  restart_file = "ckpt_1efcopt.ckpt"
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_2efcopt.qci0000644001335200001440000000003207333615133022143 0ustar  cljanssusersmethod: scf
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_2qnewtopt.in0000644001335200001440000000014407333615133022402 0ustar  cljanssusersmpqc: (
  checkpoint = no
  savestate = no
  restart = yes
  restart_file = "ckpt_1qnewtopt.ckpt"
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_2qnewtopt.qci0000644001335200001440000000003207333615133022544 0ustar  cljanssusersmethod: scf
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_clksb3lyp.in0000644001335200001440000000141007333615133022342 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "B3LYP" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_clksbp86.in0000644001335200001440000000140707333615133022076 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "BP86" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_clkshfg96.in0000644001335200001440000000141007333615133022234 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "HFG96" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_clkskmlyp.in0000644001335200001440000000141010406115660022440 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "KMLYP" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_clkskmlyp.qci0000644001335200001440000000003610406115660022611 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_clksmpwpw91.in0000644001335200001440000000141207333615133022637 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "mPWPW91" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_clkspbe.in0000644001335200001440000000140607333615133022064 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "PBE" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_clkspw91.in0000644001335200001440000000140707333615133022117 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "PW91" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_clksspz81.in0000644001335200001440000000141007333615133022276 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "SPZ81" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_clkssvwn1.in0000644001335200001440000000141007333615133022367 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "SVWN1" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_clkssvwn1rpa.in0000644001335200001440000000141307333615133023075 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "SVWN1RPA" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_clkssvwn2.in0000644001335200001440000000141007333615133022370 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "SVWN2" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_clkssvwn3.in0000644001335200001440000000141007333615133022371 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "SVWN3" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_clkssvwn4.in0000644001335200001440000000141007333615133022372 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "SVWN4" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_clkssvwn5.in0000644001335200001440000000141007333615133022373 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "SVWN5" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_clksxalpha.in0000644001335200001440000000141107333615133022567 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "XALPHA" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_clscf.in0000644001335200001440000000142407333615133021533 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_clscf.qci0000644001335200001440000000003207333615133021673 0ustar  cljanssusersmethod: scf
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_efcopt.in0000644001335200001440000000300707333615133021720 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = C1
  angstroms = yes
  { atoms geometry } = {
    N     [     0.51607603     0.04519735    -0.95614194 ]
    H     [    -0.19547589     0.17839942    -1.65845361 ]
    C     [     0.03095251    -0.69526932     0.25445565 ]
    C     [    -0.06456519     0.77121302     0.60822996 ]
    H     [     0.85374037     1.04857415    -0.32020191 ]
    H     [    -0.88816493    -1.22489056     0.08294898 ]
    H     [     0.79530751    -1.28353418     0.71918150 ]
    H     [    -1.04787041     1.16031014     0.35868556 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  restart = no
  checkpoint = no
  savestate = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
    followed:(
      coor: [
        :(atoms = [1 5])
        :(atoms = [4 5])
      ]
      coef = [     1.0 -1.0]
    )
  )
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 16000000
  )
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 3
    function = $..:mole
    transition_state = yes
    hessian = [ [ -0.1 ] ]
    mode_following = yes
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_efcopt.qci0000644001335200001440000000003207333615133022061 0ustar  cljanssusersmethod: scf
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_hsosksxalpha.in0000644001335200001440000000102607333615133023147 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [ 0.0 0.0 0.0 ]
    H     [ 0.0 0.0 1.0 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "XALPHA" )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_hsosscf.in0000644001335200001440000000074007333615133022111 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [ 0.0 0.0 0.0 ]
    H     [ 0.0 0.0 1.0 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_hsosscf.qci0000644001335200001440000000003407333615133022253 0ustar  cljanssusersmethod: roscf
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_mp2.in0000644001335200001440000000133507333615133021140 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_mp2.qci0000644001335200001440000000003207333615133021277 0ustar  cljanssusersmethod: mp2
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_qnewtopt.in0000644001335200001440000000176207333615133022327 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 16000000
  )
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 3
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_qnewtopt.qci0000644001335200001440000000003207333615133022462 0ustar  cljanssusersmethod: scf
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/ckpt_uksxalpha.in0000644001335200001440000000102307333615133022434 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [ 0.0 0.0 0.0 ]
    H     [ 0.0 0.0 1.0 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "XALPHA" )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/energy.qci0000644001335200001440000000003507333615133021054 0ustar  cljanssusersmethod: generic
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ckpt/gradient.qci0000644001335200001440000000003607333615133021361 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/0000755001335200001440000000000010410320730017052 5ustar  cljanssusersmpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_mp2mem.in0000644001335200001440000000145710264574041021645 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = D2H
  angstroms = yes
  { atoms geometry } = {
     C [  0.0000   1.0094   0.0000 ]
     C [  0.0000  -1.0094   0.0000 ]
     H [  0.9174   1.6662   0.0000 ]
     H [ -0.9174  -1.6662   0.0000 ]
     H [  0.9174  -1.6662   0.0000 ]
     H [ -0.9174   1.6662   0.0000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  savestate = no
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    nfzc = 2
    nfzv = 2
    method = mp
    algorithm = memgrp
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_mp2mem.qci0000644001335200001440000000003210264574041021777 0ustar  cljanssusersmethod: mp2
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_mp2mem_auto.in0000644001335200001440000000146107333615133022671 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = D2H
  angstroms = yes
  { atoms geometry } = {
     C [  0.0000   1.0094   0.0000 ]
     C [  0.0000  -1.0094   0.0000 ]
     H [  0.9174   1.6662   0.0000 ]
     H [ -0.9174  -1.6662   0.0000 ]
     H [  0.9174  -1.6662   0.0000 ]
     H [ -0.9174   1.6662   0.0000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  savestate = no
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    nfzc = auto
    nfzv = 2
    method = mp
    algorithm = memgrp
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_mp2mem_auto.qci0000644001335200001440000000003107333615133023027 0ustar  cljanssusersmethod: mp2
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_mp2mem_c1.in0000644001335200001440000000145507333615133022227 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = C1
  angstroms = yes
  { atoms geometry } = {
     C [  0.0000   1.0094   0.0000 ]
     C [  0.0000  -1.0094   0.0000 ]
     H [  0.9174   1.6662   0.0000 ]
     H [ -0.9174  -1.6662   0.0000 ]
     H [  0.9174  -1.6662   0.0000 ]
     H [ -0.9174   1.6662   0.0000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  savestate = no
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    nfzc = 2
    nfzv = 2
    method = mp
    algorithm = memgrp
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_mp2mem_c1.qci0000644001335200001440000000003107333615133022362 0ustar  cljanssusersmethod: mp2
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_mp2mem_dyn.in0000644001335200001440000000147710264574041022521 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = D2H
  angstroms = yes
  { atoms geometry } = {
     C [  0.0000   1.0094   0.0000 ]
     C [  0.0000  -1.0094   0.0000 ]
     H [  0.9174   1.6662   0.0000 ]
     H [ -0.9174  -1.6662   0.0000 ]
     H [  0.9174  -1.6662   0.0000 ]
     H [ -0.9174   1.6662   0.0000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  savestate = no
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    nfzc = 2
    nfzv = 2
    method = mp
    algorithm = memgrp
    dynamic = 1
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_mp2mem_dyn.qci0000644001335200001440000000003210264574041022651 0ustar  cljanssusersmethod: mp2
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_mp2mem_mp.in0000644001335200001440000000145407333615133022337 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = D2H
  angstroms = yes
  { atoms geometry } = {
     C [  0.0000   1.0094   0.0000 ]
     C [  0.0000  -1.0094   0.0000 ]
     H [  0.9174   1.6662   0.0000 ]
     H [ -0.9174  -1.6662   0.0000 ]
     H [  0.9174  -1.6662   0.0000 ]
     H [ -0.9174   1.6662   0.0000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  savestate = no
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 100000
    nfzc = 2
    nfzv = 2
    method = mp
    algorithm = memgrp
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_mp2mem_mp.qci0000644001335200001440000000003107333615133022473 0ustar  cljanssusersmethod: mp2
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_mp2r12_c6h6_multipass.in0000644001335200001440000000467310216602457024425 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: ne dimer mp2-r12 test series
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
   C [-0.000000000000    -0.000000000000     1.391500000000 ]
   H [-0.000000000000    -0.000000000000     2.471500000000 ]
   C [ 1.205074349366    -0.000000000000     0.695750000000 ]
   H [ 2.140381785453    -0.000000000000     1.235750000000 ]
   C [ 1.205074349366    -0.000000000000    -0.695750000000 ]
   H [ 2.140381785453     0.000000000000    -1.235750000000 ]
   C [-0.000000000000     0.000000000000    -1.391500000000 ]
   H [-0.000000000000     0.000000000000    -2.471500000000 ]
   C [-1.205074349366     0.000000000000    -0.695750000000 ]
   H [-2.140381785453     0.000000000000    -1.235750000000 ]
   C [-1.205074349366    -0.000000000000     0.695750000000 ]
   H [-2.140381785453     0.000000000000     1.235750000000 ]
  }
)
% basis set specification
basis: (
  name = "DZ (Dunning)"
  molecule = $:molecule
)
mpqc: (
  integrals: ()
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 36000000
    stdapprox = "A"
    nfzc = 0
    r12ints = posix 
    r12ints_file = "./mbpt_mp2r12_c6h6_multipass.r12ints.dat"
    aux_basis: (
      name = "cc-pVDZ"
      molecule = $:molecule
    )

    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 20000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "DZ (Dunning)"
        )
        memory = 20000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_mp2r12_c6h6_multipass.qci0000644001335200001440000000003707727155205024570 0ustar  cljanssusersmethod: mp2-r12/a
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_mp2r12_ne2.in0000644001335200001440000000327410216602457022236 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: ne dimer mp2-r12 test series
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     NE     [     0.000000000000     0.000000000000     2.000000000000 ]
     NE     [     0.000000000000     0.000000000000    -2.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  integrals: ()
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    stdapprox = "A"
    nfzc = 2
    aux_basis: (
      name = "aug-cc-pVDZ"
      molecule = $:molecule
    )

    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "DZ (Dunning)"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_mp2r12_ne2.qci0000644001335200001440000000003707714570012022376 0ustar  cljanssusersmethod: mp2-r12/a
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_mp2r12_ne2_dyn.in0000644001335200001440000000331410264574041023103 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: ne dimer mp2-r12 test series
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     NE     [     0.000000000000     0.000000000000     2.000000000000 ]
     NE     [     0.000000000000     0.000000000000    -2.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  integrals: ()
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    stdapprox = "A"
    nfzc = 2
    aux_basis: (
      name = "aug-cc-pVDZ"
      molecule = $:molecule
    )
    dynamic = 1

    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "DZ (Dunning)"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_mp2r12_ne2_dyn.qci0000644001335200001440000000003710264574041023250 0ustar  cljanssusersmethod: mp2-r12/a
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_mp2r12_ne2_multipass.in0000644001335200001440000000341310216602457024332 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: ne dimer mp2-r12 test series
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     NE     [     0.000000000000     0.000000000000     2.000000000000 ]
     NE     [     0.000000000000     0.000000000000    -2.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  integrals: ()
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 2250000
    stdapprox = "A"
    nfzc = 2
    r12ints = posix 
    r12ints_file = "./mbpt_mp2r12_ne2_multipass.r12ints.dat"
    aux_basis: (
      name = "aug-cc-pVDZ"
      molecule = $:molecule
    )

    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 2500000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "DZ (Dunning)"
        )
        memory = 2500000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_mp2r12_ne2_multipass.qci0000644001335200001440000000003707714570012024477 0ustar  cljanssusersmethod: mp2-r12/a
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_mp2r12_ne2_posix.in0000644001335200001440000000341210216602457023452 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: ne dimer mp2-r12 test series
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     NE     [     0.000000000000     0.000000000000     2.000000000000 ]
     NE     [     0.000000000000     0.000000000000    -2.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  integrals: ()
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    stdapprox = "A"
    nfzc = 2
    r12ints = posix 
    r12ints_file = "./mbpt_mp2r12_ne2_posix.r12ints.dat"
    aux_basis: (
      name = "aug-cc-pVDZ"
      molecule = $:molecule
    )

    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "DZ (Dunning)"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_mp2r12_ne2_posix.qci0000644001335200001440000000003707714570012023620 0ustar  cljanssusersmethod: mp2-r12/a
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_mp2r12_ne2_tz.in0000644001335200001440000000327410216602457022753 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: ne dimer mp2-r12 test series
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     NE     [     0.000000000000     0.000000000000     2.000000000000 ]
     NE     [     0.000000000000     0.000000000000    -2.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVTZ"
  molecule = $:molecule
)
mpqc: (
  integrals: ()
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    stdapprox = "A"
    nfzc = 2
    aux_basis: (
      name = "aug-cc-pVTZ"
      molecule = $:molecule
    )

    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "DZ (Dunning)"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_mp2r12_ne2_tz.qci0000644001335200001440000000003707714570012023113 0ustar  cljanssusersmethod: mp2-r12/a
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_mp2v1.in0000644001335200001440000000145207333615133021411 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = D2H
  angstroms = yes
  { atoms geometry } = {
     C [  0.0000   1.0094   0.0000 ]
     C [  0.0000  -1.0094   0.0000 ]
     H [  0.9174   1.6662   0.0000 ]
     H [ -0.9174  -1.6662   0.0000 ]
     H [  0.9174  -1.6662   0.0000 ]
     H [ -0.9174   1.6662   0.0000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  savestate = no
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    nfzc = 2
    nfzv = 2
    method = mp
    algorithm = v1
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_mp2v1.qci0000644001335200001440000000003107333615133021547 0ustar  cljanssusersmethod: mp2
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_mp2v2.in0000644001335200001440000000145207333615133021412 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = D2H
  angstroms = yes
  { atoms geometry } = {
     C [  0.0000   1.0094   0.0000 ]
     C [  0.0000  -1.0094   0.0000 ]
     H [  0.9174   1.6662   0.0000 ]
     H [ -0.9174  -1.6662   0.0000 ]
     H [  0.9174  -1.6662   0.0000 ]
     H [ -0.9174   1.6662   0.0000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  savestate = no
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    nfzc = 2
    nfzv = 2
    method = mp
    algorithm = v2
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_mp2v2.qci0000644001335200001440000000003107333615133021550 0ustar  cljanssusersmethod: mp2
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_mp2v2_mp.in0000644001335200001440000000144707333615133022112 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = D2H
  angstroms = yes
  { atoms geometry } = {
     C [  0.0000   1.0094   0.0000 ]
     C [  0.0000  -1.0094   0.0000 ]
     H [  0.9174   1.6662   0.0000 ]
     H [ -0.9174  -1.6662   0.0000 ]
     H [  0.9174  -1.6662   0.0000 ]
     H [ -0.9174   1.6662   0.0000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  savestate = no
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 40000
    nfzc = 2
    nfzv = 2
    method = mp
    algorithm = v2
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_mp2v2_mp.qci0000644001335200001440000000003107333615133022244 0ustar  cljanssusersmethod: mp2
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_mp2v2lb.in0000644001335200001440000000145407333615133021732 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = D2H
  angstroms = yes
  { atoms geometry } = {
     C [  0.0000   1.0094   0.0000 ]
     C [  0.0000  -1.0094   0.0000 ]
     H [  0.9174   1.6662   0.0000 ]
     H [ -0.9174  -1.6662   0.0000 ]
     H [  0.9174  -1.6662   0.0000 ]
     H [ -0.9174   1.6662   0.0000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  savestate = no
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    nfzc = 2
    nfzv = 2
    method = mp
    algorithm = v2lb
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_mp2v2lb.qci0000644001335200001440000000003107333615133022066 0ustar  cljanssusersmethod: mp2
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_opt12v1.in0000644001335200001440000000150507333615133021657 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = D2H
  angstroms = yes
  { atoms geometry } = {
     C [  0.0000   1.0094   0.0000 ]
     C [  0.0000  -1.0094   0.0000 ]
     H [  0.9174   1.6662   0.0000 ]
     H [ -0.9174  -1.6662   0.0000 ]
     H [  0.9174  -1.6662   0.0000 ]
     H [ -0.9174   1.6662   0.0000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  savestate = no
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    nfzc = 2
    nfzv = 2
    method = opt1
    algorithm = v1
    reference: (
      multiplicity = 3
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_opt12v1.qci0000644001335200001440000000003507333615133022022 0ustar  cljanssusersmethod: opt1[2]
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_opt12v2.in0000644001335200001440000000150507333615133021660 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = D2H
  angstroms = yes
  { atoms geometry } = {
     C [  0.0000   1.0094   0.0000 ]
     C [  0.0000  -1.0094   0.0000 ]
     H [  0.9174   1.6662   0.0000 ]
     H [ -0.9174  -1.6662   0.0000 ]
     H [  0.9174  -1.6662   0.0000 ]
     H [ -0.9174   1.6662   0.0000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  savestate = no
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    nfzc = 2
    nfzv = 2
    method = opt1
    algorithm = v2
    reference: (
      multiplicity = 3
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_opt12v2.qci0000644001335200001440000000003507333615133022023 0ustar  cljanssusersmethod: opt1[2]
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_opt12v2lb.in0000644001335200001440000000150707333615133022200 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = D2H
  angstroms = yes
  { atoms geometry } = {
     C [  0.0000   1.0094   0.0000 ]
     C [  0.0000  -1.0094   0.0000 ]
     H [  0.9174   1.6662   0.0000 ]
     H [ -0.9174  -1.6662   0.0000 ]
     H [  0.9174  -1.6662   0.0000 ]
     H [ -0.9174   1.6662   0.0000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  savestate = no
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    nfzc = 2
    nfzv = 2
    method = opt1
    algorithm = v2lb
    reference: (
      multiplicity = 3
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_opt12v2lb.qci0000644001335200001440000000003507333615133022341 0ustar  cljanssusersmethod: opt1[2]
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_opt22v1.in0000644001335200001440000000150507333615133021660 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = D2H
  angstroms = yes
  { atoms geometry } = {
     C [  0.0000   1.0094   0.0000 ]
     C [  0.0000  -1.0094   0.0000 ]
     H [  0.9174   1.6662   0.0000 ]
     H [ -0.9174  -1.6662   0.0000 ]
     H [  0.9174  -1.6662   0.0000 ]
     H [ -0.9174   1.6662   0.0000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  savestate = no
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    nfzc = 2
    nfzv = 2
    method = opt2
    algorithm = v1
    reference: (
      multiplicity = 3
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_opt22v1.qci0000644001335200001440000000003507333615133022023 0ustar  cljanssusersmethod: opt2[2]
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_opt22v2.in0000644001335200001440000000150507333615133021661 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = D2H
  angstroms = yes
  { atoms geometry } = {
     C [  0.0000   1.0094   0.0000 ]
     C [  0.0000  -1.0094   0.0000 ]
     H [  0.9174   1.6662   0.0000 ]
     H [ -0.9174  -1.6662   0.0000 ]
     H [  0.9174  -1.6662   0.0000 ]
     H [ -0.9174   1.6662   0.0000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  savestate = no
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    nfzc = 2
    nfzv = 2
    method = opt2
    algorithm = v2
    reference: (
      multiplicity = 3
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_opt22v2.qci0000644001335200001440000000003507333615133022024 0ustar  cljanssusersmethod: opt2[2]
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_opt22v2lb.in0000644001335200001440000000150707333615133022201 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = D2H
  angstroms = yes
  { atoms geometry } = {
     C [  0.0000   1.0094   0.0000 ]
     C [  0.0000  -1.0094   0.0000 ]
     H [  0.9174   1.6662   0.0000 ]
     H [ -0.9174  -1.6662   0.0000 ]
     H [  0.9174  -1.6662   0.0000 ]
     H [ -0.9174   1.6662   0.0000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  savestate = no
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    nfzc = 2
    nfzv = 2
    method = opt2
    algorithm = v2lb
    reference: (
      multiplicity = 3
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_opt22v2lb.qci0000644001335200001440000000003507333615133022342 0ustar  cljanssusersmethod: opt2[2]
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_zapt2v1.in0000644001335200001440000000150507333615133021752 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = D2H
  angstroms = yes
  { atoms geometry } = {
     C [  0.0000   1.0094   0.0000 ]
     C [  0.0000  -1.0094   0.0000 ]
     H [  0.9174   1.6662   0.0000 ]
     H [ -0.9174  -1.6662   0.0000 ]
     H [  0.9174  -1.6662   0.0000 ]
     H [ -0.9174   1.6662   0.0000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  savestate = no
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    nfzc = 2
    nfzv = 2
    method = zapt
    algorithm = v1
    reference: (
      multiplicity = 3
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_zapt2v1.qci0000644001335200001440000000003307333615133022113 0ustar  cljanssusersmethod: zapt2
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_zapt2v2.in0000644001335200001440000000150507333615133021753 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = D2H
  angstroms = yes
  { atoms geometry } = {
     C [  0.0000   1.0094   0.0000 ]
     C [  0.0000  -1.0094   0.0000 ]
     H [  0.9174   1.6662   0.0000 ]
     H [ -0.9174  -1.6662   0.0000 ]
     H [  0.9174  -1.6662   0.0000 ]
     H [ -0.9174   1.6662   0.0000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  savestate = no
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    nfzc = 2
    nfzv = 2
    method = zapt
    algorithm = v2
    reference: (
      multiplicity = 3
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_zapt2v2.qci0000644001335200001440000000003307333615133022114 0ustar  cljanssusersmethod: zapt2
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_zapt2v2lb.in0000644001335200001440000000150707333615133022273 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = D2H
  angstroms = yes
  { atoms geometry } = {
     C [  0.0000   1.0094   0.0000 ]
     C [  0.0000  -1.0094   0.0000 ]
     H [  0.9174   1.6662   0.0000 ]
     H [ -0.9174  -1.6662   0.0000 ]
     H [  0.9174  -1.6662   0.0000 ]
     H [ -0.9174   1.6662   0.0000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  savestate = no
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    nfzc = 2
    nfzv = 2
    method = zapt
    algorithm = v2lb
    reference: (
      multiplicity = 3
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/mbpt/mbpt_zapt2v2lb.qci0000644001335200001440000000003307333615133022432 0ustar  cljanssusersmethod: zapt2
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/Makefile0000644001335200001440000006542310410310607017564 0ustar  cljanssusersTOPDIR=../../../..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif

include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile
include $(TOPDIR)/lib/Makedirlist

INSUF=in
PROGRAM=mpqc
RUN=run
INP=input
REF=$(SRCDIR)/ref
MPQC=../../mpqc

INPUTGENDEPS=$(SRCTOPDIR)/lib/perl/QCParse.pm \
             $(SRCTOPDIR)/lib/perl/QCResult.pm \
             $(SRCTOPDIR)/lib/perl/Molecule.pm \
             $(SRCDIR)/makein.pl

MAKEIN=$(PERL) -I$(SRCTOPDIR)/lib/perl $(SRCDIR)/makein.pl
MAKEINCCA=$(PERL) makeccain.pl
CHECKOUT=$(PERL) -I$(SRCTOPDIR)/lib/perl $(SRCDIR)/checkout.pl
CHECKCCAOUT=$(PERL) $(SRCDIR)/checkccaout.pl

########################################################################
# need to determine nthreadperproc from MPQCRUN_ARGS, since this determines
# whether or not certain tests

ALL_MPQCRUN_ARGS:=$(MPQCRUN_ARGS)

ifneq ($(filter --nthreadperproc,$(ALL_MPQCRUN_ARGS)),)
$(error must use --nthreadperproc=xxx syntax for MPQCRUN_ARGS)
endif
MPQCRUN_NTHREADPERPROC:=$(filter --nthreadperproc=%, $(ALL_MPQCRUN_ARGS))
MPQCRUN_NTHREADPERPROC:=$(patsubst --nthreadperproc=%, %, $(MPQCRUN_NTHREADPERPROC))
MPQCRUN_NTHREADPERPROC:=$(strip $(MPQCRUN_NTHREADPERPROC))
ifeq ($(MPQCRUN_NTHREADPERPROC),)
  MPQCRUN_NTHREADPERPROC=1
endif

ifneq ($(filter --integral,$(ALL_MPQCRUN_ARGS)),)
$(error must use --integral=xxx syntax for MPQCRUN_ARGS)
endif
MPQCRUN_INTEGRAL:=$(filter --integral=%, $(ALL_MPQCRUN_ARGS))
MPQCRUN_INTEGRAL:=$(patsubst --integral=%, %, $(MPQCRUN_INTEGRAL))
MPQCRUN_INTEGRAL:=$(strip $(MPQCRUN_INTEGRAL))
ifeq ($(MPQCRUN_INTEGRAL),)
  MPQCRUN_INTEGRAL=intv3
endif

# Also need to see if --mpqc was specified.  If not, then add
# --mpqc ../../mpqc.
ifeq ($(filter --mpqc%, $(ALL_MPQCRUN_ARGS)),)
ALL_MPQCRUN_ARGS:=--mpqc ../../mpqc $(ALL_MPQCRUN_ARGS)
endif

ifeq ($(HAVE_SC_SRC_LIB_CHEMISTRY_QC_MBPTR12),yes)
ifeq ($(MPQCRUN_INTEGRAL),cints)
HAVE_MBPTR12=yes
endif
endif

########################################################################

H2OMASTER=h2o.qci
H2OINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(H2OMASTER))
H2OOUTPUTS = $(H2OINPUTS:%.$(INSUF)=%.out)

H2OMP2MASTER=h2omp2.qci
H2OMP2INPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(H2OMP2MASTER))
H2OMP2OUTPUTS = $(H2OMP2INPUTS:%.$(INSUF)=%.out)

MP2R12MASTER=mp2r12.qci
ifeq ($(HAVE_MBPTR12),yes)
  MP2R12INPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(MP2R12MASTER))
else
  MP2R12INPUTS=
endif
MP2R12OUTPUTS = $(MP2R12INPUTS:%.$(INSUF)=%.out)

H2OFRQMASTER=h2ofrq.qci
H2OFRQINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(H2OFRQMASTER))
H2OFRQOUTPUTS = $(H2OFRQINPUTS:%.$(INSUF)=%.out)

ORTHOGMASTER=orthog.qci
ORTHOGINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(ORTHOGMASTER))
ORTHOGOUTPUTS = $(ORTHOGINPUTS:%.$(INSUF)=%.out)

BASIS1MASTER=basis1.qci
BASIS1INPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(BASIS1MASTER))
BASIS1OUTPUTS = $(BASIS1INPUTS:%.$(INSUF)=%.out)

DFTMASTER=dft.qci
DFTINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(DFTMASTER))
DFTOUTPUTS = $(DFTINPUTS:%.$(INSUF)=%.out)

BASIS2MASTER=basis2.qci
BASIS2INPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(BASIS2MASTER))
BASIS2OUTPUTS = $(BASIS2INPUTS:%.$(INSUF)=%.out)

OPTMASTER=opt.qci
OPTINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(OPTMASTER))
OPTOUTPUTS = $(OPTINPUTS:%.$(INSUF)=%.out)
OPTTSMASTER=optts.qci
OPTTSINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(OPTTSMASTER))
OPTTSOUTPUTS = $(OPTTSINPUTS:%.$(INSUF)=%.out)

SYMM1MASTER=symm1.qci
SYMM1INPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(SYMM1MASTER))
SYMM1OUTPUTS = $(SYMM1INPUTS:%.$(INSUF)=%.out)

SYMM2MASTER=symm2.qci
SYMM2INPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(SYMM2MASTER))
SYMM2OUTPUTS = $(SYMM2INPUTS:%.$(INSUF)=%.out)

SYMM3MASTER=symm3.qci
SYMM3INPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(SYMM3MASTER))
SYMM3OUTPUTS = $(SYMM3INPUTS:%.$(INSUF)=%.out)

CLSCFMASTER=clscf.qci
CLSCFINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(CLSCFMASTER))
CLSCFOUTPUTS = $(CLSCFINPUTS:%.$(INSUF)=%.out)

USCFMASTER=uscf.qci
USCFINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(USCFMASTER))
USCFOUTPUTS = $(USCFINPUTS:%.$(INSUF)=%.out)

HSOSSCFMASTER=hsosscf.qci
HSOSSCFINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(HSOSSCFMASTER))
HSOSSCFOUTPUTS = $(HSOSSCFINPUTS:%.$(INSUF)=%.out)

CCAINTV3MASTER=ccaintv3.qci
CCACINTSMASTER=ccacints.qci
CCAFEIN = $(SRCDIR)/ref/ccafe_h2oscfsto3g $(SRCDIR)/ref/ccafe_h2oscfgradccpvtz
ifeq ($(HAVE_SC_SRC_LIB_CHEMISTRY_QC_INTCCA),yes)
 CCAINTV3INPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(CCAINTV3MASTER))
 CCAINTV3OUTPUTS = $(CCAINTV3INPUTS:%.$(INSUF)=%.out)
 CCAFEINPUTS = ccafe_h2oscfsto3g.in ccafe_h2oscfgradccpvtz.in 
 CCAFEOUTPUTS = $(CCAFEINPUTS:%.in=%.out)
 CCAFERESULTS = $(CCAFEINPUTS:%.in=%.results)
 ifeq ($(HAVE_SC_SRC_LIB_CHEMISTRY_QC_CINTS),yes)
  CCACINTSINPUTS=$(shell $(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -e -d $(INP) $(CCACINTSMASTER))
  CCACINTSOUTPUTS = $(CCACINTSINPUTS:%.$(INSUF)=%.out)
 endif
endif

CKPTINPUTS = \
 ckpt_0clscf.in     ckpt_0qnewtopt.in  ckpt_1zapt2.in     ckpt_mp2.in \
 ckpt_0efcopt.in    ckpt_1clscf.in     ckpt_1qnewtopt.in  ckpt_2qnewtopt.in \
 ckpt_0hsosscf.in   ckpt_1efcopt.in    ckpt_clscf.in      ckpt_efcopt.in \
 ckpt_0mp2.in       ckpt_1hsosscf.in   ckpt_2efcopt.in    ckpt_qnewtopt.in \
 ckpt_0zapt2.in     ckpt_1mp2.in       ckpt_hsosscf.in \
 ckpt_0clksb3lyp.in     ckpt_1clksb3lyp.in     ckpt_clksb3lyp.in \
 ckpt_0clkskmlyp.in     ckpt_1clkskmlyp.in     ckpt_clkskmlyp.in \
 ckpt_0clksbp86.in      ckpt_1clksbp86.in      ckpt_clksbp86.in \
 ckpt_0clkshfg96.in     ckpt_1clkshfg96.in     ckpt_clkshfg96.in \
 ckpt_0clksmpwpw91.in   ckpt_1clksmpwpw91.in   ckpt_clksmpwpw91.in \
 ckpt_0clkspbe.in       ckpt_1clkspbe.in       ckpt_clkspbe.in \
 ckpt_0clkspw91.in      ckpt_1clkspw91.in      ckpt_clkspw91.in \
 ckpt_0clksspz81.in     ckpt_1clksspz81.in     ckpt_clksspz81.in \
 ckpt_0clkssvwn1.in     ckpt_1clkssvwn1.in     ckpt_clkssvwn1.in \
 ckpt_0clkssvwn1rpa.in  ckpt_1clkssvwn1rpa.in  ckpt_clkssvwn1rpa.in \
 ckpt_0clkssvwn2.in     ckpt_1clkssvwn2.in     ckpt_clkssvwn2.in \
 ckpt_0clkssvwn3.in     ckpt_1clkssvwn3.in     ckpt_clkssvwn3.in \
 ckpt_0clkssvwn4.in     ckpt_1clkssvwn4.in     ckpt_clkssvwn4.in \
 ckpt_0clkssvwn5.in     ckpt_1clkssvwn5.in     ckpt_clkssvwn5.in \
 ckpt_0clksxalpha.in    ckpt_1clksxalpha.in    ckpt_clksxalpha.in \
 ckpt_0hsosksxalpha.in  ckpt_1hsosksxalpha.in  ckpt_hsosksxalpha.in \
 ckpt_0uksxalpha.in     ckpt_1uksxalpha.in     ckpt_uksxalpha.in

CKPTINPUTS := $(CKPTINPUTS:%=$(INP)/%)
CKPTOUTPUTS = $(CKPTINPUTS:%.$(INSUF)=%.out)

MBPTINPUTS = \
 mbpt_mp2mem.in     mbpt_opt12v1.in    mbpt_opt22v2.in    mbpt_zapt2v2lb.in \
 mbpt_mp2v1.in      mbpt_opt12v2.in    mbpt_opt22v2lb.in \
 mbpt_mp2v2.in      mbpt_opt12v2lb.in  mbpt_zapt2v1.in \
 mbpt_mp2v2lb.in    mbpt_opt22v1.in    mbpt_zapt2v2.in \
 mbpt_mp2mem_mp.in  mbpt_mp2v2_mp.in   mbpt_mp2mem_c1.in  mbpt_mp2mem_auto.in \
 mbpt_mp2mem_dyn.in

ifeq ($(HAVE_MBPTR12),yes)
 MBPTINPUTS += \
    mbpt_mp2r12_ne2.in            mbpt_mp2r12_ne2_posix.in \
    mbpt_mp2r12_ne2_tz.in         mbpt_mp2r12_ne2_dyn.in \
    mbpt_mp2r12_c6h6_multipass.in
 ifeq ($(MPQCRUN_NTHREADPERPROC),1)
  MBPTINPUTS += mbpt_mp2r12_ne2_multipass.in
 endif
endif

MBPTINPUTS := $(MBPTINPUTS:%=$(INP)/%)
MBPTOUTPUTS = $(MBPTINPUTS:%.$(INSUF)=%.out)

METHODSINPUTS = \
clhf.in        hsosks_b3lyp.in       tchf.in \
clks_b3lyp.in  hsosks_b88.in         uhf.in \
clks_b88.in    hsosks_blyp.in        uks_b3lyp.in \
clks_blyp.in   hsosks_lsdax.in       uks_b88.in \
clks_lsdax.in  hsosks_xa.in          uks_blyp.in \
clks_xa.in     uks_lsdax.in          uks_xa.in \
hsoshf.in      osshf.in              qmmm1.in \
qmmm2.in \
clks_kmlyp.in  hsosks_kmlyp.in       uks_kmlyp.in

ifeq ($(HAVE_MBPTR12),yes)
 METHODSINPUTS += \
    mp2r12ap_+gbc.in mp2r12ap_abs+.in \
    mp2r12ap_abs.in  mp2r12ap_cabs+.in \
    mp2r12ap_cabs.in mp2r12ap_nogebc.in \
    mp2r12ap_+ebc.in mp2r12ap_+gbc+ebc.in
endif

METHODSINPUTS := $(METHODSINPUTS:%=$(INP)/methods_%)

INPUTINPUTS = \
rksch2.in uksch2.in uhfch2opt.in rhfch2opt.in hfch2opt.in \
hfh2ofreq.in ksh2oco.in ksh2o.in hfh2oopt.in \
mp2h2o.in zapt2ch2.in
ifeq ($(HAVE_MBPTR12),yes)
  INPUTINPUTS += mp2r12ah2o.in mp2r12aph2o.in
endif
INPUTINPUTS := $(INPUTINPUTS:%=$(INP)/input_%)

##############################################################################

# cints will not run all test cases.  This filter can be used to select
# just cases that cints can run
CINTSFILTER = $(INP)/mbpt_mp2r12% $(INP)/methods_mp2r12% $(INP)/mp2r12%

ALLINPUTS = $(METHODSINPUTS) $(H2OINPUTS) $(H2OMP2INPUTS) $(H2OFRQINPUTS) \
	    $(MP2R12INPUTS) \
            $(ORTHOGINPUTS) $(BASIS1INPUTS) $(BASIS2INPUTS) \
            $(DFTINPUTS) \
            $(OPTINPUTS) $(OPTTSINPUTS) \
            $(SYMM1INPUTS) $(SYMM2INPUTS) $(SYMM3INPUTS) \
            $(CKPTINPUTS) $(MBPTINPUTS) \
            $(CLSCFINPUTS) $(USCFINPUTS) $(HSOSSCFINPUTS) \
            $(INPUTINPUTS) $(CCAINTV3INPUTS) $(CCACINTSINPUTS)
ALLOUTPUTS = $(ALLINPUTS:%.$(INSUF)=%.out)

CHECK0INPUTS := $(H2OINPUTS) $(H2OFRQINPUTS) $(H2OMP2INPUTS) \
                $(METHODSINPUTS) $(INPUTINPUTS) $(CCAINTV3INPUTS) $(CCACINTSINPUTS)

CHECK0BFILTER := %ccpvdz %ccpvtz %ccpvqz %ccpv5z
CHECK0BFILTER += %ccpcvdz %ccpcvtz %ccpcvqz %ccpcv5z
CHECK0BFILTER += %pc2 %pc3 %pc4
CHECK0BFILTER += %6311gss
CHECK0FILTER := $(CHECK0BFILTER:%=%d2h) \
                $(CHECK0BFILTER:%=%c2v) \
                $(CHECK0BFILTER:%=%c2) \
                $(CHECK0BFILTER:%=%ci) \
                $(CHECK0BFILTER:%=%auto) \
                $(CHECK0BFILTER:%=%cs) \
                $(CHECK0BFILTER:%=%c1)
CHECK0FILTER := $(CHECK0FILTER:%=%.in) \
                $(CHECK0FILTER:%=%frq.in) \
                $(CHECK0FILTER:%= %opt.in) \
                $(CHECK0FILTER:%= %optfrq.in)
CHECK0FILTER += $(INP)/basis2_% $(INP)/dft_% $(INP)/symm1_cub%
CHECK0FILTER += $(INP)/mbpt_mp2r12_c6h6_multipass.in
CHECK0INPUTS := $(filter-out $(CHECK0FILTER),$(CHECK0INPUTS))
ifeq ($(MPQCRUN_INTEGRAL),cints)
  CHECK0INPUTS := $(filter $(CINTSFILTER),$(CHECK0INPUTS))
endif
CHECK0OUTPUTS := $(CHECK0INPUTS:%.$(INSUF)=%.out)
#printcheck0:
#	@echo CHECK0BFILTER = $(CHECK0BFILTER)
#	@echo CHECK0FILTER = $(CHECK0FILTER)
#	@ls -l $(CHECK0INPUTS)

CHECK1INPUTS := $(ALLINPUTS)
CHECK1BFILTER := %ccpvdz %ccpvtz %ccpvqz %ccpv5z
CHECK1BFILTER += %ccpcvdz %ccpcvtz %ccpcvqz %ccpcv5z
CHECK1BFILTER += %pc2 %pc3 %pc4
CHECK1BFILTER += %6311gss
CHECK1FILTER := $(CHECK1BFILTER:%=%d2h) \
                $(CHECK1BFILTER:%=%c2v) \
                $(CHECK1BFILTER:%=%c2) \
                $(CHECK1BFILTER:%=%ci) \
                $(CHECK1BFILTER:%=%auto) \
                $(CHECK1BFILTER:%=%cs) \
                $(CHECK1BFILTER:%=%c1)
CHECK1FILTER := $(CHECK1FILTER:%=%.in) \
                $(CHECK1FILTER:%=%frq.in) \
                $(CHECK1FILTER:%= %opt.in) \
                $(CHECK1FILTER:%= %optfrq.in)
CHECK1FILTER += $(INP)/basis2_% $(INP)/dft_% $(INP)/symm1_cub%
CHECK1FILTER += $(INP)/mbpt_mp2r12_c6h6_multipass.in
CHECK1INPUTS := $(filter-out $(CHECK1FILTER),$(CHECK1INPUTS))
ifeq ($(MPQCRUN_INTEGRAL),cints)
  CHECK1INPUTS := $(filter $(CINTSFILTER),$(CHECK1INPUTS))
endif
CHECK1OUTPUTS := $(CHECK1INPUTS:%.$(INSUF)=%.out)
#printcheck1:
#	@echo CHECK1BFILTER = $(CHECK1BFILTER)
#	@echo CHECK1FILTER = $(CHECK1FILTER)
#	@ls -l $(CHECK1INPUTS)

CHECK2INPUTS := $(ALLINPUTS)
ifeq ($(MPQCRUN_INTEGRAL),cints)
  CHECK2INPUTS := $(filter $(CINTSFILTER),$(CHECK2INPUTS))
endif
CHECK2OUTPUTS := $(CHECK2INPUTS:%.$(INSUF)=%.out)
#printcheck2:
#	@ls -l $(CHECK2INPUTS)

##############################################################################

.PHONY: default
default::
	@echo \'make check0\' to run and check the small test suite
	@echo \'make check0_run\' to run the small test suite
	@echo \'make check0_chk\' to check the small test suite
	@echo \'make check1\' to run and check the intermediate test suite
	@echo \'make check1_run\' to run the intermediate test suite
	@echo \'make check1_chk\' to check the intermediate test suite
	@echo \'make check2\' to inputs and check the full test suite
	@echo \'make check2_run\' to run the full test suite
	@echo \'make check2_chk\' to check the full test suite
	@echo "  For each of the above, MPQCRUN_ARGS=... can be given to"
	@echo "  to control how the jobs are run.  If MPQCRUN_ARGS is"
	@echo "  given to checkn_run, then the same MPQCRUN_ARGS must be given"
	@echo "  to the checkn_chk."
	@echo \'make inputs\' to make a run directory containing all inputs.
	@echo "               This is not needed to run the checks since the"
	@echo "               inputs from the src directory are used.  It"
	@echo "               is only for maintainer use."
	@echo \'make check_clean\' removes output and scratch files from the run directory
	@echo \'make check_clean_scratch\' removes scratch files from the run directory
	@echo Deprecated make targets:
	@echo \'make checkrun\' to check outputs of the run directory
	@echo \'make check\' to compare the outputs in run with those in ref
	@echo \'make diff\' to use the diff program to compare outputs

.PHONY: check check0 check0_run check0_chk
.PHONY: check1 check1_run check1_chk
.PHONY: check2 check2_run check2_chk
.PHONY: check_clean check_clean_scratch

check_clean: check_clean_scratch
	/bin/rm -f $(RUN)/*.out $(RUN)/*.diff

check_clean_scratch:
	/bin/rm -rf $(RUN)/*.tmp $(RUN)/*.wfn $(RUN)/*.hess $(RUN)/*.results report.txt
	/bin/rm -rf $(RUN)/*.ckpt $(RUN)/*.tmp $(RUN)/*.wfn $(RUN)/*.hess $(RUN)/*.results report.txt

check: check0

check0: $(RUN) check0_run check0_chk

MPQCRUN = cd run && $(PERL) ../../mpqcrun
MPQCRUN_EXTRA_ARGS = --autoout --simpout \
                     --inputprefix $(SRCDIR)/ref/ \
                     --seq ^ckpt_

check0_run:
	$(MPQCRUN) $(MPQCRUN_EXTRA_ARGS) $(ALL_MPQCRUN_ARGS) $(CHECK0INPUTS:$(INP)/%=%)
ifeq ($(HAVE_SC_SRC_LIB_CHEMISTRY_QC_INTCCA),yes)
	$(MAKE) checkccafe_run
endif

check0_chk:
	@echo MPQCRUN_ARGS = $(MPQCRUN_ARGS)
	$(CHECKOUT) -r $(SRCDIR)/ref $(CHECK0OUTPUTS:$(INP)/%=$(RUN)/%)
ifeq ($(HAVE_SC_SRC_LIB_CHEMISTRY_QC_INTCCA),yes)
	$(MAKE) checkccafe_chk
endif

check1: $(RUN) check1_run check1_chk

check1_run:
	$(MPQCRUN) $(MPQCRUN_EXTRA_ARGS) $(ALL_MPQCRUN_ARGS) $(CHECK1INPUTS:$(INP)/%=%)

check1_chk:
	@echo MPQCRUN_ARGS = $(MPQCRUN_ARGS)
	$(CHECKOUT) -r $(SRCDIR)/ref $(CHECK1OUTPUTS:$(INP)/%=$(RUN)/%)

check2: $(RUN) check2_run check2_chk

check2_run:
	$(MPQCRUN) $(MPQCRUN_EXTRA_ARGS) $(ALL_MPQCRUN_ARGS) $(CHECK2INPUTS:$(INP)/%=%)

check2_chk:
	@echo MPQCRUN_ARGS = $(MPQCRUN_ARGS)
	$(CHECKOUT) -r $(SRCDIR)/ref $(CHECK2OUTPUTS:$(INP)/%=$(RUN)/%)

checkcca_run: $(RUN)
	$(MPQCRUN) $(MPQCRUN_EXTRA_ARGS) $(ALL_MPQCRUN_ARGS) $(CCAINTV3INPUTS:$(INP)/%=%) $(CCACINTSINPUTS:$(INP)/%=%)
ifeq ($(ENABLESHARED),yes)
	$(MAKE) checkccafe_run
endif

checkcca_chk:
	@echo MPQCRUN_ARGS = $(MPQCRUN_ARGS)
	$(CHECKOUT) -r $(SRCDIR)/ref $(CCAINTV3OUTPUTS:$(INP)/%=$(RUN)/%) $(CCACINTSOUTPUTS:$(INP)/%=$(RUN)/%)
ifeq ($(ENABLESHARED),yes)
	$(MAKE) checkccafe_chk
endif

CCARUN = ../ccarun
CCARUN_EXTRA_ARGS = --inputprefix $(SRCDIR)/ref \
                     --outputprefix $(RUN)
checkccafe_run: $(RUN) stamp-ccafe
	$(PERL) $(CCARUN) $(CCARUN_EXTRA_ARGS) $(CCAFEINPUTS) 

checkccafe_chk:
	@echo MPQCRUN_ARGS = $(MPQCRUN_ARGS)
	$(CHECKCCAOUT) --refprefix $(SRCDIR)/ref --outputprefix $(RUN) $(CCAFERESULTS)

.PHONY: inputs
inputs:: h2o h2omp2 mp2r12 h2ofrq basis1 basis2 opt optts symm1 symm2 symm3 ckpt mbpt
inputs:: methods clscf uscf hsosscf input dft orthog ccacints ccaintv3

.PHONY: h2o
h2o: stamp-h2o

.PHONY: h2omp2
h2omp2: stamp-h2omp2

.PHONY: mp2r12
mp2r12: stamp-mp2r12

.PHONY: h2ofrq
h2ofrq: stamp-h2ofrq

.PHONY: orthog
orthog: stamp-orthog

.PHONY: basis1
basis1: stamp-basis1

.PHONY: dft
dft: stamp-dft

.PHONY: basis2
basis2: stamp-basis2

.PHONY: symm1
symm1: stamp-symm1

.PHONY: symm2
symm2: stamp-symm2

.PHONY: symm3
symm3: stamp-symm3

.PHONY: clscf
clscf: stamp-clscf

.PHONY: uscf
uscf: stamp-uscf

.PHONY: hsosscf
hsosscf: stamp-hsosscf

.PHONY: opt
opt: stamp-opt

.PHONY: optts
optts: stamp-optts

.PHONY: ccafe
ccafe: stamp-ccafe

.PHONY: ccaintv3
ccaintv3: stamp-ccaintv3

.PHONY: ccacints
ccacints: stamp-ccacints

.PHONY: ckpt
ckpt: $(CKPTINPUTS) $(CKPTINPUTS:%.in=%.qci)

.PHONY: mbpt
mbpt: $(MBPTINPUTS) $(MBPTINPUTS:%.in=%.qci)

.PHONY: methods
methods: $(METHODSINPUTS) $(METHODSINPUTS:%.in=%.qci)

.PHONY: input
input: $(INPUTINPUTS) $(INPUTINPUTS:%.in=%.qci)

stamp-h2o: $(INP) $(H2OMASTER) $(INPUTGENDEPS)
	$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(H2OMASTER)
	touch stamp-h2o

stamp-h2omp2: $(INP) $(H2OMP2MASTER) $(INPUTGENDEPS)
	$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(H2OMP2MASTER)
	touch stamp-h2omp2

stamp-mp2r12: $(INP) $(MP2R12MASTER) $(INPUTGENDEPS)
	$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(MP2R12MASTER)
	touch stamp-mp2r12

stamp-h2ofrq: $(INP) $(H2OFRQMASTER) $(INPUTGENDEPS)
	$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(H2OFRQMASTER)
	touch stamp-h2ofrq

stamp-orthog: $(INP) $(ORTHOGMASTER) $(INPUTGENDEPS)
	$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(ORTHOGMASTER)
	touch stamp-orthog

stamp-basis1: $(INP) $(BASIS1MASTER) $(INPUTGENDEPS)
	$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(BASIS1MASTER)
	touch stamp-basis1

stamp-dft: $(INP) $(DFTMASTER) $(INPUTGENDEPS)
	$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(DFTMASTER)
	touch stamp-dft

stamp-basis2: $(INP) $(BASIS2MASTER) $(INPUTGENDEPS)
	$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(BASIS2MASTER)
	touch stamp-basis2

stamp-opt: $(INP) $(OPTMASTER) $(INPUTGENDEPS)
	$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(OPTMASTER)
	touch stamp-opt

stamp-optts: $(INP) $(OPTTSMASTER) $(INPUTGENDEPS)
	$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(OPTTSMASTER)
	touch stamp-optts

stamp-symm1: $(INP) $(SYMM1MASTER) $(INPUTGENDEPS)
	$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(SYMM1MASTER)
	touch stamp-symm1

stamp-symm2: $(INP) $(SYMM2MASTER) $(INPUTGENDEPS)
	$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(SYMM2MASTER)
	touch stamp-symm2

stamp-symm3: $(INP) $(SYMM3MASTER) $(INPUTGENDEPS)
	$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(SYMM3MASTER)
	touch stamp-symm3

stamp-clscf: $(INP) $(CLSCFMASTER) $(INPUTGENDEPS)
	$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(CLSCFMASTER)
	touch stamp-clscf

stamp-uscf: $(INP) $(USCFMASTER) $(INPUTGENDEPS)
	$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(USCFMASTER)
	touch stamp-uscf

stamp-hsosscf: $(INP) $(HSOSSCFMASTER) $(INPUTGENDEPS)
	$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(HSOSSCFMASTER)
	touch stamp-hsosscf

stamp-ccafe: $(INP) $(CCAFEIN)
	$(MAKEINCCA) --dir $(INP) --scref $(SRCDIR)/ref $(CCAFEIN)
	for file in $(CCAFEINPUTS); \
	  do \
	    ( $(INSTALL) $(INSTALLFILEOPT) $(INP)/$${file} $(SRCDIR)/ref/$${file} ); \
	  done
	touch stamp-ccafe

stamp-ccaintv3: $(INP) $(CCAINTV3MASTER) $(INPUTGENDEPS)
	$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(CCAINTV3MASTER)
	touch stamp-ccaintv3

stamp-ccacints: $(INP) $(CCACINTSMASTER) $(INPUTGENDEPS)
	$(MAKEIN) -p $(PROGRAM) -I$(SRCDIR) -d $(INP) $(CCACINTSMASTER)
	touch stamp-ccacints

##############################################################################

.PHONY: checkrun
checkrun: checkckpt checkmbpt checksymm1 checksymm2 checksymm3 checkdft
	@echo Check for complete outputs in the run directory:
	for file in $(ALLOUTPUTS); \
	  do \
	    ($(CHECKOUT) $${file} ); \
	  done

.PHONY: checkh2ofrq
checkh2ofrq:
	@echo Consistency checks on h2o frequency tests:
	@$(CHECKOUT) $(RUN)/h2ofrq_scfsto3g{c1,c2v}frq.out
	@$(CHECKOUT) $(RUN)/h2ofrq_scfsto3g{c1,c2v}optfrq.out
	@$(CHECKOUT) $(RUN)/h2ofrq_mp200sto3g{c1,c2v}frq.out
	@$(CHECKOUT) $(RUN)/h2ofrq_mp200sto3g{c1,c2v}optfrq.out
	@$(CHECKOUT) $(RUN)/h2ofrq_scf6311gss{c1,c2v}frq.out
	@$(CHECKOUT) $(RUN)/h2ofrq_scf6311gss{c1,c2v}optfrq.out
	@$(CHECKOUT) $(RUN)/h2ofrq_mp2006311gss{c1,c2v}frq.out
	@$(CHECKOUT) $(RUN)/h2ofrq_mp2006311gss{c1,c2v}optfrq.out

.PHONY: checkckpt
checkckpt:
	@echo Consistency checks on checkpoint tests:
	@$(CHECKOUT) $(RUN)/ckpt_1hsosscf.out $(RUN)/ckpt_hsosscf.out
	@$(CHECKOUT) $(RUN)/ckpt_1clscf.out $(RUN)/ckpt_clscf.out
	@$(CHECKOUT) $(RUN)/ckpt_1mp2.out $(RUN)/ckpt_mp2.out
	@$(CHECKOUT) $(RUN)/ckpt_qnewtopt.out $(RUN)/ckpt_2qnewtopt.out
	@$(CHECKOUT) $(RUN)/ckpt_efcopt.out $(RUN)/ckpt_2efcopt.out
	@$(CHECKOUT) $(RUN)/ckpt_0zapt2.out $(RUN)/ckpt_1zapt2.out
	@$(CHECKOUT) $(RUN)/ckpt_clksxalpha.out $(RUN)/ckpt_1clksxalpha.out
	@$(CHECKOUT) $(RUN)/ckpt_clksb3lyp.out $(RUN)/ckpt_1clksb3lyp.out
	@$(CHECKOUT) $(RUN)/ckpt_clkskmlyp.out $(RUN)/ckpt_1clkskmlyp.out
	@$(CHECKOUT) $(RUN)/ckpt_clksbp86.out $(RUN)/ckpt_1clksbp86.out
	@$(CHECKOUT) $(RUN)/ckpt_clkshfg96.out $(RUN)/ckpt_1clkshfg96.out
	@$(CHECKOUT) $(RUN)/ckpt_clksmpwpw91.out $(RUN)/ckpt_1clksmpwpw91.out
	@$(CHECKOUT) $(RUN)/ckpt_clkspbe.out $(RUN)/ckpt_1clkspbe.out
	@$(CHECKOUT) $(RUN)/ckpt_clkspw91.out $(RUN)/ckpt_1clkspw91.out
	@$(CHECKOUT) $(RUN)/ckpt_clksspz81.out $(RUN)/ckpt_1clksspz81.out
	@$(CHECKOUT) $(RUN)/ckpt_clkssvwn1.out $(RUN)/ckpt_1clkssvwn1.out
	@$(CHECKOUT) $(RUN)/ckpt_clkssvwn1rpa.out $(RUN)/ckpt_1clkssvwn1rpa.out
	@$(CHECKOUT) $(RUN)/ckpt_clkssvwn2.out $(RUN)/ckpt_1clkssvwn2.out
	@$(CHECKOUT) $(RUN)/ckpt_clkssvwn3.out $(RUN)/ckpt_1clkssvwn3.out
	@$(CHECKOUT) $(RUN)/ckpt_clkssvwn4.out $(RUN)/ckpt_1clkssvwn4.out
	@$(CHECKOUT) $(RUN)/ckpt_clkssvwn5.out $(RUN)/ckpt_1clkssvwn5.out
	@$(CHECKOUT) $(RUN)/ckpt_hsosksxalpha.out $(RUN)/ckpt_1hsosksxalpha.out
	@$(CHECKOUT) $(RUN)/ckpt_uksxalpha.out $(RUN)/ckpt_1uksxalpha.out

.PHONY: checkmbpt
checkmbpt:
	@echo Consistency checks on MBPT tests:
	@$(CHECKOUT) $(RUN)/mbpt_zapt2{v1,v2}.out
	@$(CHECKOUT) $(RUN)/mbpt_zapt2{v1,v2lb}.out
	@$(CHECKOUT) $(RUN)/mbpt_opt12{v1,v2}.out
	@$(CHECKOUT) $(RUN)/mbpt_opt12{v1,v2lb}.out
	@$(CHECKOUT) $(RUN)/mbpt_opt22{v1,v2}.out
	@$(CHECKOUT) $(RUN)/mbpt_opt22{v1,v2lb}.out
	@$(CHECKOUT) $(RUN)/mbpt_mp2{v1,v2}.out
	@$(CHECKOUT) $(RUN)/mbpt_mp2{v1,v2lb}.out
	@$(CHECKOUT) $(RUN)/mbpt_mp2{v1,mem}.out
	@$(CHECKOUT) $(RUN)/mbpt_mp2{v1,mem_c1}.out
	@$(CHECKOUT) $(RUN)/mbpt_mp2{v1,mem_auto}.out
	@$(CHECKOUT) $(RUN)/mbpt_mp2r12_ne2{,_posix}.out
	@$(CHECKOUT) $(RUN)/mbpt_mp2r12_ne2{,_multipass}.out

.PHONY: checkdft
checkdft:
	@echo Consistency checks on DFT tests:
	for mol in h2 lih beh2 b2h6 nh3 ch4 c2h4 c2h2 h2o hf \
                   nah mgh2 alh sih2 ph3 h2s hcl; \
	do (\
	  $(CHECKOUT) $(RUN)/dft_$${mol}hfs{ultrafine,}631gs*.out \
	); done

.PHONY: checksymm1
checksymm1:
	@echo Consistency checks on symmetry test series 1:
	@for b in sto3g; \
	do (\
	  $(CHECKOUT) $(RUN)/symm1_{c2h2scf$${b}c1,c2h2scf$${b}ci}.out;\
	  $(CHECKOUT) $(RUN)/symm1_{c2h2scf$${b}c1,c2h2scf$${b}c2}.out;\
	  $(CHECKOUT) $(RUN)/symm1_{c2h2scf$${b}c1,c2h2scf$${b}cs}.out;\
	  $(CHECKOUT) $(RUN)/symm1_{c2h2scf$${b}c1,c2h2scf$${b}c2v}.out;\
	  $(CHECKOUT) $(RUN)/symm1_{c2h2scf$${b}c1,c2h2scf$${b}d2h}.out;\
	  $(CHECKOUT) $(RUN)/symm1_{cubscf$${b}c1,cubscf$${b}ci}.out;\
	  $(CHECKOUT) $(RUN)/symm1_{cubscf$${b}c1,cubscf$${b}c2}.out;\
	  $(CHECKOUT) $(RUN)/symm1_{cubscf$${b}c1,cubscf$${b}cs}.out;\
	  $(CHECKOUT) $(RUN)/symm1_{cubscf$${b}c1,cubscf$${b}c2v}.out;\
	  $(CHECKOUT) $(RUN)/symm1_{cubscf$${b}c1,cubscf$${b}d2h}.out;\
	  $(CHECKOUT) $(RUN)/symm1_{c2h2mp222$${b}c1,c2h2mp222$${b}ci}.out;\
	  $(CHECKOUT) $(RUN)/symm1_{c2h2mp222$${b}c1,c2h2mp222$${b}c2}.out;\
	  $(CHECKOUT) $(RUN)/symm1_{c2h2mp222$${b}c1,c2h2mp222$${b}cs}.out;\
	  $(CHECKOUT) $(RUN)/symm1_{c2h2mp222$${b}c1,c2h2mp222$${b}c2v}.out;\
	  $(CHECKOUT) $(RUN)/symm1_{c2h2mp222$${b}c1,c2h2mp222$${b}d2h}.out;\
	  $(CHECKOUT) $(RUN)/symm1_{cubmp284$${b}c1,cubmp284$${b}ci}.out;\
	  $(CHECKOUT) $(RUN)/symm1_{cubmp284$${b}c1,cubmp284$${b}c2}.out;\
	  $(CHECKOUT) $(RUN)/symm1_{cubmp284$${b}c1,cubmp284$${b}cs}.out;\
	  $(CHECKOUT) $(RUN)/symm1_{cubmp284$${b}c1,cubmp284$${b}c2v}.out;\
	  $(CHECKOUT) $(RUN)/symm1_{cubmp284$${b}c1,cubmp284$${b}d2h}.out;\
	); done

.PHONY: checksymm2
checksymm2:
	@echo Consistency checks on symmetry test series 2:
	@for b in ccpvdz ccpvtz ccpvqz ccpv5z; \
	do (\
	  $(CHECKOUT) $(RUN)/symm2_{c2h2scf$${b}c1,c2h2scf$${b}ci}.out;\
	  $(CHECKOUT) $(RUN)/symm2_{c2h2scf$${b}c1,c2h2scf$${b}c2}.out;\
	  $(CHECKOUT) $(RUN)/symm2_{c2h2scf$${b}c1,c2h2scf$${b}cs}.out;\
	  $(CHECKOUT) $(RUN)/symm2_{c2h2scf$${b}c1,c2h2scf$${b}c2v}.out;\
	  $(CHECKOUT) $(RUN)/symm2_{c2h2scf$${b}c1,c2h2scf$${b}d2h}.out;\
	  $(CHECKOUT) $(RUN)/symm2_{c2h2nsscf$${b}auto,c2h2scf$${b}c1}.out;\
	  $(CHECKOUT) $(RUN)/symm2_{cubscf$${b}c1,cubscf$${b}ci}.out;\
	  $(CHECKOUT) $(RUN)/symm2_{cubscf$${b}c1,cubscf$${b}c2}.out;\
	  $(CHECKOUT) $(RUN)/symm2_{cubscf$${b}c1,cubscf$${b}cs}.out;\
	  $(CHECKOUT) $(RUN)/symm2_{cubscf$${b}c1,cubscf$${b}c2v}.out;\
	  $(CHECKOUT) $(RUN)/symm2_{cubscf$${b}c1,cubscf$${b}d2h}.out;\
	); done

.PHONY: checksymm3
checksymm3:
	@for o in $(SYMM3OUTPUTS); \
	do ( \
	  expect=`echo $${o}|sed 's/^.*symm3_.*_\(.*\)_.*$$/\1/'`; \
	  actual=`grep 'g point g' $${o}|sed 's/^.*to \(.*\)$$/\1/'`; \
	  echo $${o}: expected $${expect} got $${actual}; \
	); done

# check all outputs in the ref directory with outputs in the run directory
.PHONY: check
check:
	@echo Comparing outputs in run and ref directories:
	$(CHECKOUT) -d $(REF) $(RUN)

# Check all outputs files defined in this makefile in the ref directory
# with those in the run directory.  This will break on some platforms
# since a very long argument list is used.
.PHONY: fastcheck
checkall:
	@echo Comparing outputs in run and ref directories:
	$(CHECKOUT) -r $(SRCDIR)/ref $(ALLOUTPUTS)

.PHONY: diff
diff:
	-diff -ur $(REF) $(RUN)

##############################################################################

$(RUN):
	mkdir -p $(RUN)

$(INP):
	mkdir -p $(INP)

$(INP)/ckpt_%.in: ckpt/ckpt_%.in
	@mkdir -p $(INP)
	/bin/cp $< $@

$(INP)/ckpt_0clks%.qci: ckpt/energy.qci
	@mkdir -p $(INP)
	/bin/cp $< $@

$(INP)/ckpt_1clks%.qci: ckpt/gradient.qci
	@mkdir -p $(INP)
	/bin/cp $< $@

$(INP)/ckpt_clks%.qci: ckpt/gradient.qci
	@mkdir -p $(INP)
	/bin/cp $< $@

$(INP)/ckpt_0hsosks%.qci: ckpt/energy.qci
	@mkdir -p $(INP)
	/bin/cp $< $@

$(INP)/ckpt_1hsosks%.qci: ckpt/gradient.qci
	@mkdir -p $(INP)
	/bin/cp $< $@

$(INP)/ckpt_hsosks%.qci: ckpt/gradient.qci
	@mkdir -p $(INP)
	/bin/cp $< $@

$(INP)/ckpt_0uks%.qci: ckpt/energy.qci
	@mkdir -p $(INP)
	/bin/cp $< $@

$(INP)/ckpt_1uks%.qci: ckpt/gradient.qci
	@mkdir -p $(INP)
	/bin/cp $< $@

$(INP)/ckpt_uks%.qci: ckpt/gradient.qci
	@mkdir -p $(INP)
	/bin/cp $< $@

$(INP)/ckpt_%.qci: ckpt/ckpt_%.qci
	@mkdir -p $(INP)
	/bin/cp $< $@

$(INP)/mbpt_%.in: mbpt/mbpt_%.in
	@mkdir -p $(INP)
	/bin/cp $< $@

$(INP)/mbpt_%.qci: mbpt/mbpt_%.qci
	@mkdir -p $(INP)
	/bin/cp $< $@

$(INP)/methods_%.in: methods/%.in
	@mkdir -p $(INP)
	/bin/cp $< $@

$(INP)/methods_%.qci: methods/%.qci
	@mkdir -p $(INP)
	/bin/cp $< $@

$(INP)/input_%.in: input/%.in
	@mkdir -p $(INP)
	/bin/cp $< $@

$(INP)/input_%opt.qci:
	@mkdir -p $(INP)
	(echo "method: generic"; echo "optimize: yes") > $@

$(INP)/input_%.qci:
	@mkdir -p $(INP)
	(echo "method: generic"; echo "optimize: no") > $@

##############################################################################

.PHONY: clean
clean: check_clean
	/bin/rm stamp-*;
mpqc-2.3.1/src/bin/mpqc/validate/basis1.qci0000644001335200001440000000307710170364346020015 0ustar  cljanssusers
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug
test_method: scf
gradient: yes
#test_calc: opt
test_molecule:          h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
test_molecule_symmetry: d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
test_molecule_docc:     -   -   -   -  3,0,0,0 - 3,0,0,1 - -  -

restart: no
checkpoint: no

label: basis set test series 1

h2:
  H 0 0  0.37
  H 0 0 -0.37

he:
  He 0 0 0

lih:
  Li 0 0  0.70
  H  0 0 -0.70

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

hf:
  H  0 0  0.50
  F  0 0 -0.50

ne:
  Ne 0 0 0
mpqc-2.3.1/src/bin/mpqc/validate/basis2.qci0000644001335200001440000000400010170364346020001 0ustar  cljanssusers
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug
test_method: scf
#test_calc: opt
gradient: yes
test_molecule:          nah mgh2 alh  sih2 ph3 h2s hcl ar
test_molecule_symmetry: c2v d2h  c2v  c2v  cs  c2v c2v d2h
test_molecule_docc:     -   -     -   5,0,1,2 - -   -   -

restart: no
checkpoint: no

label: basis set test series 2

nah:
  Na 0 0  0.90
  H  0 0 -0.90

mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

ar:
  Ar 0 0 0
mpqc-2.3.1/src/bin/mpqc/validate/ccacints.qci0000644001335200001440000000047110267546151020420 0ustar  cljanssusers
test_basis: cc-pVDZ
test_method: scf
test_symmetry: c2v
test_calc: energy
test_integral_buffer: opaque array
test_integral_package: cints

restart: no
checkpoint: no
do_cca: yes

label: cca integrals test

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472
mpqc-2.3.1/src/bin/mpqc/validate/ccaintv3.qci0000644001335200001440000000050010267546151020334 0ustar  cljanssusers
test_basis: STO-3G cc-pVTZ
test_method: scf
test_symmetry: c2v
test_calc: energy
test_integral_buffer: opaque array
test_integral_package: intv3

restart: no
checkpoint: no
do_cca: yes

label: cca integrals test

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472
mpqc-2.3.1/src/bin/mpqc/validate/checkccaout.pl0000644001335200001440000001302610272217613020736 0ustar  cljanssusers#
eval 'exec perl $0 $*'
    if 0;

use Getopt::Long;

GetOptions("outputprefix=s" => \$outputprefix,
           "refprefix=s" => \$refprefix);

$all_passed=1;

foreach(@ARGV) {

  $file = $_;
  $file =~ s/(\.results)$//;

  # read in results
  $have_geom = $have_energy = $have_grad = 0;
  unless( open results, "$outputprefix/$file.results") {
    print "Couldn't open results for $outputprefix/$file.results\n";
  }

  $line = ;
  chomp($line);

  if( $line =~ /FINAL GEOMETRY\:/ ) {
    $have_geom=1;
    $line = ;
    if( $line =~ /^\n/ ) {
      print "problem with geometry\n";
      $have_geom=0; }
    while( !($line =~ /^\n/) ) {
      $line =~ /\s*(\S*)\s*(\S*)\s*(\S*)/;
      push(@geom,$1,$2,$3);
      $line = ;
    }
  }

  $line = ;
  if( $line =~ /FINAL ENERGY\:/ ) {
    $have_energy=1;
    $line = ;
    if( $line eq "\n" ) {
      print "problem with energy\n";
      $have_energy=0; }
    while( !($line =~ /^\n/) ) {
      $line =~ /\s*(\S*)/;
      $energy = $1;
      if( eof(results) ) {
        $line = "\n";
      }
      else {
        $line = ;
      }
    }
  }

  $line = ;
  if( $line =~ /FINAL GRADIENT\:/ ) {
    $have_grad=1;
    $line = ;
    if( $line =~ /^\n/ ) {
      print "problem with gradient\n";
      $have_grad=0; }
    while( !($line =~ /^\n/) ) {
      $line =~ /\s*(\S*)\s*(\S*)\s*(\S*)/;
      push(@grad,$1,$2,$3);
      if( eof(results) ) {
        $line = "\n";
      }
      else {
        $line = ;
      }
    }
  }
  close(results);

  # read in reference
  $have_ref_geom = $have_ref_energy = $have_ref_grad = 0;
  unless( open reference,
          "$refprefix/$file.results") {
    print "Couldn't open reference for $refprefix/$file.results\n";
  }
  $line = ;
  chomp($line);

  if( $line =~ /FINAL GEOMETRY\:/ ) {
    $have_ref_geom = 1;
    $line = ;
    if( $line =~ /^\n/ ) {
      print "problem with reference geometry\n";
      $have_ref_geom = 0; }
    while( !($line =~ /^\n/) ) {
      $line =~ /\s*(\S*)\s*(\S*)\s*(\S*)/;
      push(@ref_geom,$1,$2,$3);
      $line = ;
    }
  }

  $line = ;
  if( $line =~ /FINAL ENERGY\:/ ) {
    $have_ref_energy = 1;
    $line = ;
    if( $line =~ /^\n/ ) {
      print "problem with reference energy\n";
      $have_ref_energy = 0; }
    while( !($line =~ /^\n/) ) {
      $line =~ /\s*(\S*)/;
      $ref_energy = $1;
      if( eof(reference) ) {
        $line = "\n";
      }
      else {
        $line = ;
      }
    }
  }
  close(reference);


  # compare results to references
  open LOG, ">>$outputprefix/$file.diff" or
      print "Couldn't write to diff results for $file\n";
  $geom_passed = 1;
  if( $have_geom + $have_ref_geom != 2 ) {
    $geom_passed = 0; }
  @geom = reverse(@geom);
  @ref_geom = reverse(@ref_geom);
  print LOG "GEOMETRY DIFFERENCES WITH REFERENCE:\n";
  while(defined(@geom[0])) {
    $diff1 = pop(@geom) - pop(@ref_geom);
    $diff2 = pop(@geom) - pop(@ref_geom);
    $diff3 = pop(@geom) - pop(@ref_geom);
    printf(LOG "%20.9f%20.9f%20.9f\n", $diff1, $diff2, $diff3);
    if( abs($diff1) > $geom_tol |
        abs($diff2) > $geom_tol |
        abs($diff3) > $geom_tol   ) {
      $geom_passed=0;
    }
  }

  $energy_passed = 1;
  if( $have_energy + $have_ref_energy != 2 ) {
    $energy_passed = 0; }
  print LOG "\nENERGY DIFFERENCE WITH REFERENCE:\n";
  $diff1 = $energy - $ref_energy;
  printf(LOG "%20.9f\n", $diff1);
  if( abs($diff1) > $energy_tol ) {
    $energy_passed=0;
  }

  $grad_passed=1;
  if( $have_ref_grad ) {
    if( !$have_grad ) {
      $grad_passed = 0;
    }
    else {
      @grad = reverse(@grad);
      @ref_grad = reverse(@ref_grad);
      print LOG "\nGRADIENT DIFFERENCES WITH REFERENCE:\n";
      while(defined(@grad[0])) {
        $diff1 = pop(@grad) - pop(@ref_grad);
        $diff2 = pop(@grad) - pop(@ref_grad);
        $diff3 = pop(@grad) - pop(@ref_grad);
        printf(LOG "%20.9f%20.9f%20.9f\n", $diff1, $diff2, $diff3);
        if( abs($diff1) > $grad_tol |
            abs($diff2) > $grad_tol |
            abs($diff3) > $grad_tol   ) {
          $grad_passed=0;
        }
      }
    }
  }

  if( ($geom_passed + $energy_passed + $grad_passed) == 3 ) {
    push(@passed,"$file...passed");
  }
  else {
    push(@passed,"$file...failed");
    $all_passed = 0;
  }

  if(!$geom_passed) {
    print LOG
        "FAILURE: geometry not found or outside tolerance\n";
  }
  if(!$energy_passed) {
    print LOG
        "FAILURE: energy not found or outside tolerance\n";
  }
  if(!$grad_passed) {
    print LOG
        "FAILURE: gradient not found or outside tolerance\n";
  }
  close(LOG);
  @geom = @ref_geom = @grad = @ref_grad = ();
}

# display results
print "------------------------------------------------------------\n";
print "VERIFICATION RESULTS";
print "\n------------------------------------------------------------";

foreach $pass (@passed) {
  print "\n$pass";
}

if($all_passed) {
  print "\nALL TESTS PASSED\n";
}
else {
  print "\nFAILURE DURING VERIFICATION: examine results files for details\n";
}

# also output to file
open REP, ">./report.txt" or
    print "Couldn't write to report file\n";
print REP "------------------------------------------------------------\n";
print REP "VERIFICATION RESULTS";
print REP "\n------------------------------------------------------------";

foreach $pass (@passed) {
  print REP "\n$pass";
}

if($all_passed) {
  print REP "\nALL TESTS PASSED\n";
}
else {
  print REP
      "\nFAILURE DURING VERIFICATION: examine results files for details\n";
}
close(REP);

mpqc-2.3.1/src/bin/mpqc/validate/checkout.pl0000644001335200001440000003525410250610060020263 0ustar  cljanssusers#
eval 'exec perl $0 $*'
    if 0;

require QCResult;

my $log10 = log(10.0);

$error = 0;
$refmissing = 0;
$testmissing = 0;
$reffailed = 0;
$testfailed = 0;
$ntest = 0;

if ($ARGV[0] eq "-r") {
    shift;
    $refdir = shift;
    foreach $file1 (@ARGV) {
        $file2 = $file1;
        $file1 =~ s+run+$refdir+;
        check($file1, $file2);
    }
}
elsif ($ARGV[0] eq "-d") {
    shift;
    my $dir = $ARGV[0];
    shift;
    my $rundir = $ARGV[0];
    shift;
    opendir(DIR,"$dir");
    my @files = sort(readdir(DIR));
    closedir(DIR);
    foreach $file (@files) {
        if ($file =~ /.out$/) {
            check("$dir/$file", "$rundir/$file");
        }
    }
}
else {
    my $file1 = shift;
    my $file2 = shift;


# for AIX, which isn't processing the {,} in the argument
    if ($file1 =~ /(.*){(.*),(.*)}(.*)/) {
        $file1 = "$1$2$4";
        $file2 = "$1$3$4";
    }

    check($file1, $file2);
}

print  "*************************************************\n";
printf "* %6d test cases total\n", $ntest;
printf "* %6d numerical discrepancies\n", $error;
printf "* %6d failed reference cases\n", $reffailed;
printf "* %6d missing reference cases\n", $refmissing;
printf "* %6d failed test cases\n", $testfailed;
printf "* %6d missing test cases\n", $testmissing;
print  "*************************************************\n";

if ($error + $testfailed + $testmissing + $reffailed + $refmissing > 0) {
    print "CHECK FAILED\n";
    exit 1;
}
else {
    print "CHECK OK\n";
    exit 0;
}


# Takes the name of the output file as the first argument.  It must end in
# a .out. The QCInput file must be in the same directory and must end in a
# .qci.  The optional second argument is the path to an output file that are
# to be compared to the file given by the first argument.
sub check {
    my $fileout = shift;
    my $comparefileout = shift;
    my $file = $fileout;
    $file =~ s/\.out$//;
    my $filein = "$file.qci";

    my $result = new QCResult("$filein","$fileout");
    my $ok = "failed";
    if ($result->ok()) {
        if ($result->inputok()) {
            $ok = "ok";
        }
        else {
            $ok = "(ok)";
        }
    }
    else {
        if (! $result->inputok()) {
            $ok = "(failed)";
        }
    }
    $ok = "missing" if (! $result->exists());
    my $basename = $file;
    $basename =~ s=^.*/([^/]*)$=\1=;

    if ($comparefileout eq "") {
        $basename = "$basename:";
        printf "%-28s %s", $basename, $ok;
        if ($result->ok()) {
            printf " %14.8f", $result->energy();
        }
    }
    else {
        my $comparefile = "$comparefileout";
        $comparefile =~ s/\.out$//;
        my $comparebasename = $comparefile;
        $comparebasename =~ s=^.*/([^/]*)$=\1=;
        if ($basename eq $comparebasename) {
            $basename = "$basename:";
            printf "%-28s %s", $basename, $ok;
        }
        else {
            my $files = "$basename/$comparebasename:";
            printf "%-35s %s", $files, $ok;
        }
        if (-f "$comparefile.out") {
            my $comparefileout = "$comparefile.out";
            my $comparefilein = "$comparefile.qci";
            # use the input file for the reference calculation
            # so it doesn't need to exist in both directories
            my $cresult = new QCResult($filein,$comparefileout);
            my $compareok = "failed";
            $compareok = "ok" if ($cresult->ok());
            printf " %s", $compareok;
            if ($cresult->ok() && $result->ok()) {
                #printf " %14.8f %14.8f", $result->energy(),$cresult->energy();
                my $ldiff = compare_numbers($result->energy(),$cresult->energy());
                printf " E:%2d", $ldiff;
                flagerror() if ($ldiff <= 6);
                if ($result->input()->gradient()
                    && ! $result->input()->optimize()) {
                    my $maxerror = compare_vecs($result->gradient(),
                                                $cresult->gradient());
                    printf " Grad:%2d", $maxerror;
                    flagerror() if ($maxerror <= 6);
                }
                if ($result->input()->optimize()) {
                    my $maxerror = compare_vecs(
                                    $result->optmolecule()->geometry(),
                                    $cresult->optmolecule()->geometry());
                    printf " Geom:%2d", $maxerror;
                    flagerror() if ($maxerror <= 4);
                }
                if ($result->input()->frequencies()) {
                    my $maxerror = compare_vecs($result->frequencies(),
                                                $cresult->frequencies());
                    printf " Freq:% 2d", $maxerror;
                    flagerror() if ($maxerror <= -2);
                }
                if ($result->s2norm() && $cresult->s2norm()) {
                    my $maxerror = compare_numbers($result->s2norm(),
                                                   $cresult->s2norm());
                    printf " S2N:%d", $maxerror;
                    flagerror() if ($maxerror <= 8);
                }
                if (!$cresult->degenerate() &&
                    $result->s2matrix1norm() && $cresult->s2matrix1norm()) {
                    my $maxerror = compare_numbers($result->s2matrix1norm(),
                                                   $cresult->s2matrix1norm());
                    printf " |S2|1:%d", $maxerror;
                    flagerror() if ($maxerror <= 8);
                }
                if ($result->d1mp2() && $cresult->d1mp2()) {
                    my $maxerror = compare_numbers($result->d1mp2(),
                                                   $cresult->d1mp2());
                    printf " D1:%d", $maxerror;
                    flagerror() if ($maxerror <= 8);
                }
                if ($result->d2mp1() && $cresult->d2mp1()) {
                    my $maxerror = compare_numbers($result->d2mp1(),
                                                   $cresult->d2mp1());
                    printf " D2:%d", $maxerror;
                    flagerror() if ($maxerror <= 8);
                }
                if (!$cresult->degenerate() &&
                    $result->s2matrixinfnorm() && $cresult->s2matrixinfnorm()){
                    my $maxerror = compare_numbers($result->s2matrixinfnorm(),
                                                 $cresult->s2matrixinfnorm());
                    printf " |S2|i:%d", $maxerror;
                    flagerror() if ($maxerror <= 8);
                }
                if ($result->npacharge() && $cresult->npacharge()) {
                    my $maxerror = compare_vecs($result->npacharge(),
                                                $cresult->npacharge());
                    printf " NPAq:%d", $maxerror;
                    flagerror() if ($maxerror <= 5);
                    #printf "npacharge\n";
                    #print_vec($result->npacharge());
                }
                if ($result->npashellpop() && $cresult->npashellpop()) {
                    my $maxerror = compare_vecvecs($result->npashellpop(),
                                                   $cresult->npashellpop());
                    printf " NPAp:%d", $maxerror;
                    flagerror() if ($maxerror <= 5);
                    #printf "npashellpop\n";
                    #print_vecvec($result->npashellpop());
                }
                if (!$cresult->degenerate() &&
                    $result->s2large_coef() && $cresult->s2large_coef()) {
                    my $maxerror
                        = compare_vecs_magnitude($result->s2large_coef(),
                                                 $cresult->s2large_coef());
                    printf " S2L:%d", $maxerror;
                    flagerror() if ($maxerror <= 8);
                    my $n = n_nonzero_in_vec($result->s2large_coef());
                    my $xok = compare_string_vecs($result->s2large_i(),
                                                  $cresult->s2large_i(),$n)
                        && compare_string_vecs($result->s2large_a(),
                                               $cresult->s2large_a(),$n);
                    #printf "coef\n";
                    #print_vec($result->s2large_coef());
                    #printf "i\n";
                    #print_string_vec($result->s2large_i());
                    #printf "a\n";
                    #print_string_vec($result->s2large_a());
                    if ($xok) { print " X:OK" }
                    else { print " X:*"; $error++; }
                }
                if (!$cresult->degenerate() &&
                    $result->d1large_coef() && $cresult->d1large_coef()) {
                    my $maxerror
                        = compare_vecs_magnitude($result->d1large_coef(),
                                                 $cresult->d1large_coef());
                    printf " D1L:%d", $maxerror;
                    flagerror() if ($maxerror <= 7);
                    my $n = n_nonzero_in_vec($result->d1large_coef());
                    my $xok = compare_string_vecs($result->d1large_i(),
                                                  $cresult->d1large_i(),$n)
                        && compare_string_vecs($result->d1large_j(),
                                               $cresult->d1large_j(),$n)
                        && compare_string_vecs($result->d1large_a(),
                                               $cresult->d1large_a(),$n)
                        && compare_string_vecs($result->d1large_b(),
                                               $cresult->d1large_b(),$n)
                        && compare_string_vecs($result->d1large_spin(),
                                               $cresult->d1large_spin(),$n);
                    if ($xok) { print " X:OK" }
                    else { print " X:*"; $error++; }
                    #printf "coef\n";
                    #print_vec($result->d1large_coef());
                    #printf "i\n";
                    #print_string_vec($result->d1large_i());
                    #printf "j\n";
                    #print_string_vec($result->d1large_j());
                    #printf "a\n";
                    #print_string_vec($result->d1large_a());
                    #printf "b\n";
                    #print_string_vec($result->d1large_b());
                    #printf "spin\n";
                    #print_string_vec($result->d1large_spin());
                }
            }
            else {
                if (($result->exists() && $cresult->exists())
                    ||($result->exists() && !$result->ok())
                    ||($cresult->exists() && !$cresult->ok())) {
                    printf " cannot compare since one calc failed";
                }
                if (!$result->exists()) {
                    $refmissing++;
                }
                elsif (!$result->ok()) {
                    $reffailed++;
                }
                if (!$cresult->exists()) {
                    $testmissing++;
                }
                elsif (!$cresult->ok()) {
                    $testfailed++;
                }
            }
        }
        else {
            printf " missing";
            $testmissing++;
        }
    }
    $ntest++;
    printf "\n";
}

sub flagerror {
    print "*";
    $error++;
}

sub tofilename {
    my $raw = shift;
    $raw =~ tr/A-Z/a-z/;
    $raw =~ s/-//g;
    $raw =~ s/\*/s/g;
    $raw;
}

sub compare_numbers {
    my $num1 = shift;
    my $num2 = shift;
    my $diff = abs($num1-$num2);
    my $ldiff;
    if ($diff == 0) {
        $ldiff = 99;
    }
    else {
        $ldiff = -log($diff)/$log10;
    }
    $ldiff;
}

# counts how many elements until we get to the first
# element equal to zero
sub n_nonzero_in_vec {
    my $vref = shift;
    my @v = @{$vref};
    my $n = 0;
    my $e1;
    while (($e1 = shift @v1)) {
        last if (abs($e1) < 1.0e-6);
        $n = $n + 1;
    }
    $n;
}

sub compare_vecs {
    my $v1ref = shift;
    my $v2ref = shift;
    my @v1 = @{$v1ref};
    my @v2 = @{$v2ref};
    my $e1, $e2;
    my $maxerror = 99;
    my $nv1 = @v1;
    my $nv2 = @v2;
    if ($nv1 != $nv2) {
        printf "";
        return -$maxerror;
    }
    while (($e1 = shift @v1)
           &&($e2 = shift @v2)) {
        my $diff = abs($e2-$e1);
        my $ldiff;
        if ($diff == 0) {
            $ldiff = 99;
        }
        else {
            $ldiff = -log($diff)/$log10;
        }
        if ($ldiff < $maxerror) { $maxerror = $ldiff; }
    }
    $maxerror;
}

sub compare_vecs_magnitude {
    my $v1ref = shift;
    my $v2ref = shift;
    my @v1 = @{$v1ref};
    my @v2 = @{$v2ref};
    my $e1, $e2;
    my $maxerror = 99;
    my $nv1 = @v1;
    my $nv2 = @v2;
    if ($nv1 != $nv2) {
        printf "";
        return -$maxerror;
    }
    while (($e1 = shift @v1)
           &&($e2 = shift @v2)) {
        my $diff = abs(abs($e2)-abs($e1));
        my $ldiff;
        if ($diff == 0) {
            $ldiff = 99;
        }
        else {
            $ldiff = -log($diff)/$log10;
        }
        if ($ldiff < $maxerror) { $maxerror = $ldiff; }
    }
    $maxerror;
}

sub compare_vecvecs {
    my $v1ref = shift;
    my $v2ref = shift;
    my @v1 = @{$v1ref};
    my @v2 = @{$v2ref};
    my $e1, $e2;
    my $maxerror = 99;
    my $nv1 = @v1;
    my $nv2 = @v2;
    if ($nv1 != $nv2) {
        printf "";
        return -$maxerror;
    }
    while (($e1 = shift @v1)
           &&($e2 = shift @v2)) {
        my $diff = abs($e2-$e1);
        my $ldiff = compare_vecs($e1,$e2);
        if ($ldiff < $maxerror) { $maxerror = $ldiff; }
    }
    $maxerror;
}

# returns 1 if the vecs are identical for as many elements
# are given in the third argument
sub compare_string_vecs {
    my $v1ref = shift;
    my $v2ref = shift;
    my $n = shift;
    my @v1 = @{$v1ref};
    my @v2 = @{$v2ref};
    my $nv1 = @v1;
    my $nv2 = @v2;
    if ($nv1 != $nv2) {
        printf "";
        return 0;
    }
    my $e1, $e2;
    my $i = 0;
    while (($e1 = shift @v1)
           &&($e2 = shift @v2) && $i < $n) {
        if ($e1 ne $e2) { return 0; }
        $i = $i + 1;
    }
    1;
}

sub print_vec {
    my $v1ref = shift;
    my @v1 = @{$v1ref};
    my $e1;
    while ($e1 = shift @v1) {
        printf " %12.8f\n", $e1;
    }
}

sub print_vecvec {
    my $v1ref = shift;
    my @v1 = @{$v1ref};
    my $e1;
    while ($e1 = shift @v1) {
        my @v2 = @{$e1};
        my $e2;
        while ($e2 = shift @v2) {
            printf " %12.8f", $e2;
        }
        printf "\n";
    }
}

sub print_string_vec {
    my $v1ref = shift;
    my @v1 = @{$v1ref};
    my $e1;
    while ($e1 = shift @v1) {
        printf " %s\n", $e1;
    }
}
mpqc-2.3.1/src/bin/mpqc/validate/clscf.qci0000644001335200001440000000061410406115657017720 0ustar  cljanssusers
test_basis: STO-3G 6-311G**
test_method: hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81 kmlyp
gradient: yes
test_molecule:          h2o h2o
test_molecule_symmetry:  c1 c2v

restart: no
checkpoint: no

label: closed shell self consistent field tests (HF and DFT)

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472
mpqc-2.3.1/src/bin/mpqc/validate/dft.qci0000644001335200001440000000661007333615132017403 0ustar  cljanssusers
test_basis: 6-31G*
test_method: HFS
gradient: yes
test_molecule:          h2   lih  beh2 b2h6 nh3  ch4  c2h4 c2h2 h2o  hf
                        nah  mgh2 alh  sih2 ph3  h2s  hcl
test_molecule_symmetry: auto auto auto auto auto auto auto auto auto auto
                        c2v  d2h  c2v  c2v  cs   c2v  c2v
test_molecule_docc:     -    -    -    -    -    -    -    -    -    -
                        -    -    -   5,0,1,2 -  -    -
test_grid: default ultrafine

restart: no
checkpoint: no

label: dft set test series

h2:
  H     0.0000000000     0.0000000000     0.3649837261
  H     0.0000000000     0.0000000000    -0.3649837261

lih:
      Li     0.0000000000     0.0000000000     0.2936148994
       H     0.0000000000     0.0000000000    -1.3419237162

beh2:
    Be     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000     0.0000000000     1.3342153178
     H     0.0000000000     0.0000000000    -1.3342153178

b2h6:
     H     1.0369050385     0.0000000000     1.4625096424
     H    -1.0369050385    -0.0000000000     1.4625096424
     B     0.0000000000    -0.0000000000     0.8890284659
     H    -0.0000000000     0.9696027632     0.0000000000
     H    -0.0000000000    -0.9696027632     0.0000000000
     B     0.0000000000    -0.0000000000    -0.8890284659
     H     1.0369050385     0.0000000000    -1.4625096424
     H    -1.0369050385     0.0000000000    -1.4625096424

nh3:
    N    -0.0034916912     0.0850981908     0.0000000000
    H    -0.4697337384    -0.2845917194     0.8068357296
    H    -0.4697337384    -0.2845917194    -0.8068357296
    H     0.9276944781    -0.2863720340    -0.0000000000

ch4:
     C     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000    -0.8847967232    -0.6256580847
     H     0.0000000000     0.8847967232    -0.6256580847
     H    -0.8847967232     0.0000000000     0.6256580847
     H     0.8847967232     0.0000000000     0.6256580847

c2h4:
     C     0.0000000000     0.0000000000     0.6584663935
     C     0.0000000000     0.0000000000    -0.6584663935
     H     0.9143341544     0.0000000000    -1.2257013122
     H    -0.9143341544     0.0000000000    -1.2257013122
     H     0.9143341544     0.0000000000     1.2257013122
     H    -0.9143341544     0.0000000000     1.2257013122

c2h2:
     H     0.0000000000     0.0000000000     1.6496819172
     C     0.0000000000     0.0000000000     0.5927241884
     C     0.0000000000     0.0000000000    -0.5927241884
     H     0.0000000000     0.0000000000    -1.6496819172

h2o:
  O   -0.0643722169     0.0000000000     0.0000000000
  H    0.5089952746     0.0000000000     0.7540982555
  H    0.5089952746     0.0000000000    -0.7540982555

hf:
     H     0.0000000000     0.0000000000     0.9051021455
     F     0.0000000000     0.0000000000    -0.0058532739

nah:
  Na 0 0  0.9571
  H  0 0 -0.9571

mgh2:
  Mg 0.00 0.00  0.00000
  H  0.00 0.00  1.71781
  H  0.00 0.00 -1.71781

alh:
  Al  0.00  0.00  -0.001118
   H  0.00  0.00   1.651118

sih2:
 Si  0.00   0.0000  0.02361
  H  0.00  -1.0971 -1.01181
  H  0.00   1.0971 -1.01181

ph3:
  P    -0.0041     0.5472     0.0000
  H    -0.6045    -0.1814     1.0377
  H    -0.6045    -0.1814    -1.0377
  H     1.1930    -0.1844     0.0000

h2s:
    S     0.0000     0.0000     0.6043
    H     0.9730     0.0000    -0.2971
    H    -0.9730     0.0000    -0.2971

hcl:
    H     0.0000     0.0000     0.6331
   Cl     0.0000     0.0000    -0.6331
mpqc-2.3.1/src/bin/mpqc/validate/h2o.qci0000644001335200001440000000040207333615132017307 0ustar  cljanssusers
test_basis: STO-3G 6-311G**
test_method: scf mp2
test_symmetry: c2v c2 c1
test_calc: energy opt

restart: no
checkpoint: no

label: water test series

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472
mpqc-2.3.1/src/bin/mpqc/validate/h2ofrq.qci0000644001335200001440000000040107333615132020017 0ustar  cljanssusers
test_basis: STO-3G 6-311G**
test_method: scf mp2
test_symmetry: c1 c2v
test_calc: freq optfreq

restart: no
checkpoint: no

label: water test series

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472
mpqc-2.3.1/src/bin/mpqc/validate/h2omp2.qci0000644001335200001440000000041707333615132017734 0ustar  cljanssusers
test_basis: 6-31G*
test_method: mp2
test_symmetry: c2v
test_calc: energy opt
test_fzc: 0 1
test_fzv: 0 1

restart: no
checkpoint: no

label: water mp2 test series

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472
mpqc-2.3.1/src/bin/mpqc/validate/hsosscf.qci0000644001335200001440000000114010406115657020271 0ustar  cljanssusers
test_basis: STO-3G 6-311G**
test_method: hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81 hsoskmlyp
gradient: yes
test_molecule:              h2o  ch2
test_molecule_symmetry:     c2v  c2v
test_molecule_multiplicity:   1   3

restart: no
checkpoint: no

label: unrestricted open shell self consistent field tests (HF and DFT)

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

mpqc-2.3.1/src/bin/mpqc/validate/makeccain.pl.in0000644001335200001440000000203410271534557021007 0ustar  cljanssusers#!/usr/bin/env perl
#eval 'exec perl $0 $*'
#    if 0;

$libsc = "@sclibdir@/cca";
$libgeneric = "@CCA_CHEM_LIB@";

use Getopt::Long;

$scref="";
$dir=".";
$help=0;
GetOptions("scref=s" => \$scref,
           "dir=s" => \$dir,
           "help!" => \$help );

if( $scref eq "" ) {
  print "error: value required for --scref\n";
  exit(0);
}
$dir =~ s/\/^//;
$scref =~ s/\/^//;

if ($help) {
    print  "Usage: $ARGV[0] [options] [file1] [file2] ...\n";
    print  "Options:\n";
    print  "  --scref dir        path to ref directory\n";
    print  "  --dir dir          path to output dir\n";
    print  "  --help             print this help\n";
    exit 0;
}

foreach (@ARGV) {

  chomp;
  $full_input_file = $_;
  $full_input_file =~ m/([^\/]*)\/?$/;
  $input_file = $1;
  open INPUT,"<$full_input_file";
  open OUTPUT,">$dir/$input_file.in";

  while () {
    $line = $_;
    $line =~ s/%LIBSC%/$libsc/;
    $line =~ s/%LIBGENERIC%/$libgeneric/;
    $line =~ s/%SCREF%/$scref/;
    print OUTPUT "$line";
  }

  close INPUT;
  close OUTPUT;
}
mpqc-2.3.1/src/bin/mpqc/validate/makein.pl0000755001335200001440000003675110270006575017744 0ustar  cljanssusers#
eval 'exec perl $0 $*'
    if 0;

require QCParse;

$prefix = "";
@files = ();
%files = ();
$writefiles = 1;
$echonames = 0;
$dir = "";
%basissets = (
  "STO-2G" => [1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20],
  "STO-3G" => [1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36],
  "STO-3G*" => [1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18],
  "STO-6G" => [1,2,3,4,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36],
  "MINI (Huzinaga)" => [1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20],
  "MINI (Scaled)" => [1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20],
  "MIDI (Huzinaga)" => [1,2,3,4,5,6,7,8,9,10,11],
  "DZ (Dunning)" => [1,3,5,6,7,8,9,10,13,14,15,16,17],
  "DZP (Dunning)" => [1,3,5,6,7,8,9,10,13,14,15,16,17],
  "DZP + Diffuse (Dunning)" => [1,5,6,7,8,9,10],
  "3-21G" => [1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36],
  "3-21G*" => [1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18],
  "3-21++G" => [1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18],
  "3-21++G*" => [1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18],
  "4-31G" => [1,2,3,4,5,6,7,8,9,10,15,16,17],
  "6-31G" => [1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18],
  "6-31G*" => [1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18],
  "6-31G**" => [1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18],
  "6-31+G*" => [1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18],
  "6-31++G" => [1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18],
  "6-31++G*" => [1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18],
  "6-31++G**" => [1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18],
  "6-311G" => [1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,31,32,33,34,35,36],
  "6-311G*" => [1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,31,32,33,34,35,36],
  "6-311G**" => [1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,31,32,33,34,35,36],
  "6-311G(2df,2pd)" => [1,2,3,4,5,6,7,8,9,10],
  "6-311++G**" => [1,2,3,4,5,6,7,8,9,10],
  "6-311++G(2d,2p)" => [1,2,3,4,5,6,7,8,9,10],
  "6-311++G(3df,3pd)" => [1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18],
  "cc-pVDZ" => [1,2,5,6,7,8,9,10,13,14,15,16,17,18],
  "cc-pVTZ" => [1,2,5,6,7,8,9,10,13,14,15,16,17,18],
  "cc-pVQZ" => [1,2,5,6,7,8,9,10,13,14,15,16,17,18],
  "cc-pV5Z" => [1,2,3,4,5,6,7,8,9,10,13,14,15,16,17,18],
  "aug-cc-pVDZ" => [1,2,5,6,7,8,9,10,13,14,15,16,17,18],
  "aug-cc-pVTZ" => [1,2,5,6,7,8,9,10,13,14,15,16,17,18],
  "aug-cc-pVQZ" => [1,2,5,6,7,8,9,10,13,14,15,16,17,18],
  "aug-cc-pV5Z" => [1,2,5,6,7,8,9,10,13,14,15,16,17,18],
  "cc-pCVDZ" => [5,6,7,8,9,10],
  "cc-pCVTZ" => [5,6,7,8,9,10],
  "cc-pCVQZ" => [5,6,7,8,9,10],
  "cc-pCV5Z" => [5,6,7,8,9,10],
  "aug-cc-pCVDZ" => [5,6,7,8,9],
  "aug-cc-pCVTZ" => [5,6,7,8,9,10],
  "aug-cc-pCVQZ" => [5,6,7,8,9,10],
  "aug-cc-pCV5Z" => [5,6,7,8,9],
  "NASA Ames ANO" => [1,5,6,7,8,9,10,13,15,22,26,28],
  "pc-0" => [1,6,7,8,9,14,15,16,17],
  "pc-1" => [1,6,7,8,9,14,15,16,17],
  "pc-2" => [1,6,7,8,9,14,15,16,17],
  "pc-3" => [1,6,7,8,9,14,15,16,17],
  "pc-4" => [1,6,7,8,9,14,15,16,17],
  "pc-0-aug" => [1,6,7,8,9,14,15,16,17],
  "pc-1-aug" => [1,6,7,8,9,14,15,16,17],
  "pc-2-aug" => [1,6,7,8,9,14,15,16,17],
  "pc-3-aug" => [1,6,7,8,9,14,15,16,17],
  "pc-4-aug" => [1,6,7,8,9,14,15,16,17]
);

while ($_ = shift) {
    if (/^-I(.*)/) {
        $prefix = $1;
    }
    elsif (/^-p(.+)$/) {
        $package = $1;
    }
    elsif (/^-p$/) {
        $package = shift;
    }
    elsif (/^-e$/) {
        $writefiles = 0;
        $echonames = 1;
    }
    elsif (/^-d$/) {
        $dir = shift;
        $dir = "$dir/";
    }
    else {
        unshift @files, $_;
    }
}

foreach $i (@files) {
    process_file($i, $package);
}

if ($echonames) {
    for $i (keys(%files)) {
        print "$i\n";
    }
}

sub process_file {
    my $file = shift;
    my $package = shift;
    my $parse = new QCParse;

    my $fullfile = "$prefix/$file";
    $parse->parse_file($fullfile);
    if (! $echonames) {
        print "File: $fullfile\n";
    }

    $file =~ s/^.*\/([^\/]*)$/\1/;
    $file =~ s/\..*$//;

    my $test_vars = {};
    init_var($test_vars, $parse, "basis", "STO-3G");
    init_var($test_vars, $parse, "auxbasis", "");
    init_var($test_vars, $parse, "grid", "default");
    init_var($test_vars, $parse, "symmetry", "C1");
    init_var($test_vars, $parse, "method", "SCF");
    init_var($test_vars, $parse, "calc", "energy");
    init_var($test_vars, $parse, "fzc", 0);
    init_var($test_vars, $parse, "fzv", 0);
    init_var($test_vars, $parse, "docc", "auto");
    init_var($test_vars, $parse, "socc", "auto");
    init_var($test_vars, $parse, "multiplicity", 1);
    init_var($test_vars, $parse, "gradient", "default");
    init_var($test_vars, $parse, "molecule", "molecule");
    init_var($test_vars, $parse, "orthog_method", "default");
    init_var($test_vars, $parse, "lindep_tol", "default");
    init_var($test_vars, $parse, "integral_buffer", "opaque");
    init_var($test_vars, $parse, "integral_package", "intv3");
    my @molecule_symmetry = $parse->value_as_array("test_molecule_symmetry");
    my @molecule_fzc = $parse->value_as_array("test_molecule_fzc");
    my @molecule_fzv = $parse->value_as_array("test_molecule_fzv");
    my @molecule_docc = $parse->value_as_array("test_molecule_docc");
    my @molecule_socc = $parse->value_as_array("test_molecule_socc");
    my @molecule_mult = $parse->value_as_array("test_molecule_multiplicity");
    my @molecule_gradient = $parse->value_as_array("test_molecule_gradient");
    my @molecule_followed = $parse->value_as_array("test_molecule_followed");
    my @molecule_fixed = $parse->value_as_array("test_molecule_fixed");
    my $do_cca = "";
    my $tmp_do_cca = $parse->value("do_cca");
    if ($tmp_do_cca eq "yes") {
         $do_cca = "yes";
    }

    my @keys = keys(%{$test_vars});
    my $index = {};
    my $size = {};
    my $i;
    foreach $i (@keys) {
        $index->{$i} = 0;
        $size->{$i} = scalar(@{$test_vars->{$i}});
    }
    for ($i=0; $i < $nkeys; $i++) { $vals->{$i} = 0; }
    # this is equivalent to a nested loop for each test var,
    # but is much easier to maintain
    do {
        my $basis = $test_vars->{"basis"}->[$index->{"basis"}];
        my $auxbasis = $test_vars->{"auxbasis"}->[$index->{"auxbasis"}];
        my $grid = $test_vars->{"grid"}->[$index->{"grid"}];
        my $fzc = $test_vars->{"fzc"}->[$index->{"fzc"}];
        my $fzv = $test_vars->{"fzv"}->[$index->{"fzv"}];
        my $docc = $test_vars->{"docc"}->[$index->{"docc"}];
        my $socc = $test_vars->{"socc"}->[$index->{"socc"}];
        my $mult = $test_vars->{"multiplicity"}->[$index->{"multiplicity"}];
        my $gradient = $test_vars->{"gradient"}->[$index->{"gradient"}];
        my $method = $test_vars->{"method"}->[$index->{"method"}];
        my $calc = $test_vars->{"calc"}->[$index->{"calc"}];
        my $symmetry = $test_vars->{"symmetry"}->[$index->{"symmetry"}];
        my $molecule = $test_vars->{"molecule"}->[$index->{"molecule"}];
        my $fixed = $molecule_fixed[$index->{"fixed"}];
        my $followed = $molecule_fixed[$index->{"followed"}];
        my $orthog_method = $test_vars->{"orthog_method"}->[$index->{"orthog_method"}];
        my $lindep_tol = $test_vars->{"lindep_tol"}->[$index->{"lindep_tol"}];
        my $integral_buffer = $test_vars->{"integral_buffer"}->[$index->{"integral_buffer"}];
        my $integral_package = $test_vars->{"integral_package"}->[$index->{"integral_package"}];
        # if i got an array of molecule names then i expect
        # an array of point groups, one for each molecule
        if ($molecule ne "molecule") {
            my $molindex = $index->{"molecule"};
            $symmetry = $molecule_symmetry[$molindex];
            if ($symmetry eq "") {
                printf "\n";
                printf "index = %d\n", $molindex;
                printf "symmetry not set for a molecule array\n";
                exit 1;
            }
            # check for frozen orbitals
            if ($#molecule_fzc >= $molindex) {
                $fzc = $molecule_fzc[$molindex];
            }
            if ($#molecule_fzv >= $molindex) {
                $fzv = $molecule_fzv[$molindex];
            }
            # check for occupations
            if ($#molecule_docc >= $molindex) {
                $docc = $molecule_docc[$molindex];
            }
            if ($#molecule_socc >= $molindex) {
                $socc = $molecule_socc[$molindex];
            }
            if ($#molecule_mult >= $molindex) {
                $mult = $molecule_mult[$molindex];
            }
            if ($#molecule_gradient >= $molindex) {
                $gradient = $molecule_gradient[$molindex];
            }
            # check for fixed coordinates
            $fixed = $molecule_fixed[$molindex];
            if ($fixed eq "-") {
                $fixed = "";
            }
            # check for followed coordinates
            $followed = $molecule_followed[$molindex];
            if ($followed eq "-") {
                $followed = "";
            }
        }

        # the filename to use for the calc
        my $fcalc;

        # only need fzc and fzv for correlated calculations
        if (!($method =~ /MP2/i)
            && !($method =~ /OPT1/i)
            && !($method =~ /OPT2[2]/i)
            && !($method =~ /ZAPT2/i)) {
            $fzc = "";
            $fzv = "";
        }
        if ($calc eq "energy") {
            $parse->set_value("optimize", "no");
            $parse->set_value("frequencies", "no");
            $fcalc = "";
        }
        elsif ($calc eq "opt") {
            $parse->set_value("optimize", "yes");
            $parse->set_value("frequencies", "no");
            $fcalc = "opt";
        }
        elsif ($calc eq "freq") {
            $parse->set_value("optimize", "no");
            $parse->set_value("frequencies", "yes");
            $fcalc = "frq";
        }
        elsif ($calc eq "optfreq") {
            $parse->set_value("optimize", "yes");
            $parse->set_value("frequencies", "yes");
            $fcalc = "optfrq";
        }
        else {
            print "Bad value for calc: $calc\n";
            exit 1;
        }

        my $fextra = ""; # extra filename modifiers
        $parse->set_value("basis", $basis);
        $parse->set_value("auxbasis", $auxbasis);
        $parse->set_value("grid", $grid);
        $parse->set_value("method", $method);
        $parse->set_value("symmetry", $symmetry);
        $parse->set_value("integral_buffer", $integral_buffer);
        $parse->set_value("integral_package", $integral_package);
        $parse->set_value("fzc", $fzc);
        $parse->set_value("fzv", $fzv);
        $parse->set_value("docc", $docc);
        $parse->set_value("socc", $socc);
        $parse->set_value("state", $mult);
        if ($gradient ne "default") {
            if ($method =~ /v[12](lb)?$/) {
                # these methods don't support gradients
                $parse->set_value("gradient", "no");
            }
            else {
                $parse->set_value("gradient", $gradient);
            }
        }
        if ($orthog_method ne "default") {
            $parse->set_value("orthog_method", $orthog_method);
            if ($orthog_method eq "gramschmidt") {
                $fextra = "gs$fextra";
            }
            elsif ($orthog_method eq "canonical") {
                $fextra = "can$fextra";
            }
            elsif ($orthog_method eq "symmetric") {
                $fextra = "sym$fextra";
            }
            else {
                $fextra = "$orthog_method$fextra";
            }
        }
        if ($lindep_tol ne "default") {
            $parse->set_value("lindep_tol", $lindep_tol);
            my $ldtolindex = $index->{"lindep_tol"};
            $fextra = "t$ldtolindex$fextra";
        }
        $parse->set_value("molecule", $parse->value($molecule));
        $parse->set_value("fixed", $parse->value($fixed));
        $parse->set_value("followed", $parse->value($followed));
        my $qcinput = new QCInput($parse);
        my $fmol = $molecule;
        $fmol = "" if ($molecule eq "molecule");
        $fmol = tofilename($fmol);

        # make sure that the basis set exists for all of the
        # atoms in the molecule
        my $molobject = $qcinput->molecule();
        my $allowedatoms = $basissets{$basis};
        my $ok = 1;
        for $symbol (0..($molobject->n_atom()-1)) {
            my $z = $molobject->z($symbol);
            my $gotit = 0;
            for $ztmp (@{$allowedatoms}) {
                if ($ztmp == $z) {
                    $gotit = 1;
                    last;
                }
            }
            $ok = 0 if (! $gotit);
        }

        my $spinok = 1;
        if (($method =~ /MP2/i) && $mult > 1) {
            $spinok = 0;
        }

        my $inputfile;
        $method = tofilename($method);
        $basis = tofilename($basis);
        $auxbasis = tofilename($auxbasis);
        $symmetry = tofilename($symmetry);
        if ($do_cca eq "yes"){
             $intbuf = tofilename($integral_buffer);
             $intpack = tofilename($integral_package);
        }
        else {
             $intbuf = "";
             $intpack = "";
        }
        if ($grid eq "default") {$grid = "";}
        my $basename = "$dir$file\_$fmol$method$grid$fzc$fzv$basis$auxbasis$symmetry$fcalc$fextra$intbuf$intpack";
        my $writer;

        if ($package eq "g94") {
            $writer = new G94InputWriter($qcinput);
            $inputfile = "$basename.com";
        }
        elsif ($package eq "mpqc") {
            $writer = new MPQCInputWriter($qcinput);
            $inputfile = "$basename.in";
        }

        if (! $ok) {
            if (! $echonames) {
                printf "skipping $inputfile since basis not available\n";
            }
        }
        elsif (! $spinok) {
            if (! $echonames) {
                printf "skipping $inputfile due to mult/method combo\n";
            }
        }
        else {
            if ($writefiles) {
                $writer->write_input("$inputfile.tmp");
                $writer->write_qcinput("$basename.qci");
                if ($files{"$inputfile"}) {
                    unlink("$inputfile.tmp");
                }
                else {
                    $files{"$inputfile"} = 1;
                    my $ret = 1;
                    $ret = system("cmp $inputfile $inputfile.tmp > /dev/null 2>&1")/256
                        if (-f "$inputfile");
                    if ($ret != 0) {
                        print "writing $inputfile\n";
                        rename("$inputfile.tmp", "$inputfile");
                    }
                    else {
                        unlink("$inputfile.tmp");
                        print "$inputfile is unchanged\n";
                    }
                }
            }
            else {
                $files{"$inputfile"} = 1;
            }
        }

    } while (incr($index,$size));
}

sub incr {
    my $index = shift;
    my $size = shift;
    my @keys = keys(%{$index});
    my $i;
    my $dozero = 0;
    while ($i = shift(@keys)) {
        if ($index->{$i} < $size->{$i} - 1) {
            $index->{$i}++;
            return 1;
        }
        else {
            $index->{$i} = 0;
        }
    }
    return 0;
}

sub init_var {
    my $vars = shift;
    my $parse = shift;
    my $name = shift;
    my $default = shift;
    my $testname = "test_$name";
    my @ar = $parse->value_as_array($testname);
    if ($#ar < 0) { @ar = ( $default ); }
    $vars->{$name} = \@ar;
}

sub tofilename {
    my $raw = shift;
    $raw =~ tr/A-Z/a-z/;
    $raw =~ s/-//g;
    $raw =~ s/ //g;
    $raw =~ s/\*/s/g;
    $raw =~ s/\+/p/g;
    $raw =~ s/\'/prime/g;
    $raw =~ s./.slash.g;
    $raw;
}
mpqc-2.3.1/src/bin/mpqc/validate/mp2r12.qci0000644001335200001440000000047607712603335017660 0ustar  cljanssusers
test_basis: cc-pVDZ cc-pVDZ
test_auxbasis: cc-pVDZ aug-cc-pVDZ
test_method: mp2-r12/a mp2-r12/a'
test_symmetry: c2v
test_calc: energy
test_fzc: 0 1

restart: no
checkpoint: no

label: water mp2-r12 test series

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472
mpqc-2.3.1/src/bin/mpqc/validate/opt.qci0000644001335200001440000000156207333615132017431 0ustar  cljanssusers
test_basis: 6-31G*
test_method: scf
test_calc: opt
test_molecule:          h2  beh2 b2h6 nh3 c2h2 h2o hf 
test_molecule_symmetry: d2h d2h  d2h  cs  d2h  c2v c2v

restart: no
checkpoint: no

label: optimization test series

h2:
  H 0 0  0.37
  H 0 0 -0.37

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

hf:
  H  0 0  0.50
  F  0 0 -0.50
mpqc-2.3.1/src/bin/mpqc/validate/optts.qci0000644001335200001440000000215407333615132017776 0ustar  cljanssusers
test_basis: 3-21G
test_method: scf
test_calc: opt
transition_state: yes
test_molecule:          az2  az3
test_molecule_symmetry: c1   c1
test_molecule_followed: azc2 azc3

restart: no
checkpoint: no

label: transition state optimization test series

az2:
  N   0.5160760260   0.0451973481  -0.9561419416
  H  -0.1954758865   0.1783994191  -1.6584536141
  C   0.0309525092  -0.6952693249   0.2544556467
  C  -0.0645651947   0.7712130170   0.6082299607
  H   0.8537403740   1.0485741465  -0.3202019149
  H  -0.8881649304  -1.2248905629   0.0829489840
  H   0.7953075079  -1.2835341809   0.7191814995
  H  -1.0478704057   1.1603101379   0.3586855646

azc2:
     1.0 STRE 1 5
  + -1.0 STRE 4 5

az3:
  N  -0.3539540109   0.0396886929  -1.0611273541
  H   0.3226775218   0.0469519210  -1.8057741733
  C   0.1322819144  -0.6605605520   0.1165276308
  C  -0.1177861461   1.1850778836  -0.0983339144
  H   0.6125207853   0.4301564331   0.7468703484
  H  -0.6210301987  -1.1413729505   0.7024033560
  H   1.0763532368  -1.1648156964   0.0276286716
  H  -1.0510631026   1.2648742683   0.4605096201

azc3:
     1.0 STRE 3 5
  + -1.0 STRE 4 5
mpqc-2.3.1/src/bin/mpqc/validate/orthog.qci0000644001335200001440000000102707333615132020125 0ustar  cljanssusers
test_basis: 6-311++G**
test_method:        scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule:              h2o ch2
test_gradient:              yes yes
test_molecule_symmetry:     c2v c2v
test_molecule_multiplicity:  1   3
test_orthog_method: gramschmidt canonical symmetric
test_lindep_tol: 0.0001 0.0500

restart: no
checkpoint: no

label: orthogonalization set series


h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60
mpqc-2.3.1/src/bin/mpqc/validate/symm1.qci0000644001335200001440000000206607333615132017675 0ustar  cljanssusers
test_basis: STO-3G
test_method: scf mp2
gradient: yes
test_molecule:          c2h2 c2h2 c2h2 c2h2 c2h2 c2h2
                        cub  cub  cub  cub  cub  cub
test_molecule_symmetry: d2h  c2v  cs   c2   ci   c1  
                        d2h  c2v  cs   c2   ci   c1  
test_molecule_fzc:      2    2    2    2    2    2
                        8    8    8    8    8    8
test_molecule_fzv:      2    2    2    2    2    2
                        4    4    4    4    4    4

restart: no
checkpoint: no

label: symmetry test series 1

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

cub:
  H   1.404   1.404   1.404
  H  -1.404  -1.404   1.404
  H   1.404  -1.404  -1.404
  H  -1.404   1.404  -1.404
  H  -1.404  -1.404  -1.404
  H   1.404   1.404  -1.404
  H  -1.404   1.404   1.404
  H   1.404  -1.404   1.404
  C   0.776   0.776   0.776
  C  -0.776  -0.776   0.776
  C   0.776  -0.776  -0.776
  C  -0.776   0.776  -0.776
  C  -0.776  -0.776  -0.776
  C   0.776   0.776  -0.776
  C  -0.776   0.776   0.776
  C   0.776  -0.776   0.776
mpqc-2.3.1/src/bin/mpqc/validate/symm2.qci0000644001335200001440000000122507333615132017672 0ustar  cljanssusers
test_basis: cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
test_method: scf
gradient: yes
test_molecule:          c2h2ns c2h2 c2h2 c2h2 c2h2 c2h2 c2h2
test_molecule_symmetry: auto   d2h  c2v  cs   c2   ci   c1  
test_molecule_gradient: no     yes  yes  yes  yes  yes  yes

restart: no
checkpoint: no

label: symmetry test series 2

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

c2h2ns:
  H  0.952627944162883  0.952627944162883  0.952627944162883
  C  0.334863156129983  0.334863156129983  0.334863156129983
  C -0.334863156129983 -0.334863156129983 -0.334863156129983
  H -0.952627944162883 -0.952627944162883 -0.952627944162883
mpqc-2.3.1/src/bin/mpqc/validate/symm3.qci0000644001335200001440000001576707333615132017713 0ustar  cljanssusers
test_basis: STO-3G
test_method: scf
gradient: yes
test_molecule:              he_d2h_         h2o_c2v_        h2orot_c2v_
                            h2ostack_c2v_   h2ostack_c1_    az_c2_
                            c2h4_d2h_       c2h4_d2_        c2h4_c2v_
                            c2h2_d2h_       ch4_c2v_        hno_cs_
                            nh3_cs_         c2h6_c2h_       c2h4f2_c2h_
                            c2h2cl2f2_ci_   ch2nh_cs_       hcn_c2v_
                            c2h2_c2h_
test_molecule_symmetry:     auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto
test_molecule_multiplicity:   1               1               1
                              1               1               1
                              1               1               3
                              1               1               1
                              1               1               1
                              1               1               1
                              1

restart: no
checkpoint: no

label: symmetry test series 3

he_d2h_:
    He          0.78397590     0.00000000    -0.18468647

h2o_c2v_:
     O          0.00000000     0.00000000     0.36937294 
     H          0.78397590     0.00000000    -0.18468647 
     H         -0.78397590     0.00000000    -0.18468647 

h2orot_c2v_:
     O          0.0     0.0     0.36937294
     H          0.5    -0.5    -0.18468647
     H         -0.5     0.5    -0.18468647

h2ostack_c2v_:
     O          0.00000000     0.70000000     0.36937294
     H          0.78397590     0.70000000    -0.18468647
     H         -0.78397590     0.70000000    -0.18468647
     O          0.00000000    -0.70000000     0.36937294
     H          0.78397590    -0.70000000    -0.18468647
     H         -0.78397590    -0.70000000    -0.18468647

h2ostack_c1_:
     O         0.00000000     0.7      0.36937294
     H         0.78397590     0.7     -0.18468647
     H        -0.78397590     0.7     -0.18468647
     O         0.00000000    -0.7      0.36937294
     H         0.78397590    -0.7     -0.18468647
     H        -0.78397590    -0.70010 -0.18468647

az_c2_:
  N   0.0000000000   0.0000000000  -0.7814182104
  H   0.0000000000   0.0000000000  -1.7823843977
  C  -0.1305239413  -1.0256877124   0.0677647705
  C   0.1305239413   1.0256877124   0.0677647705
  H   0.9573953321   1.7135654218  -0.0065552280
  H  -0.9573953321  -1.7135654218  -0.0065552280
  H   0.6519242803  -1.2285756006   0.7650438540
  H  -0.6519242803   1.2285756006   0.7650438540

c2h4_d2h_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.0000000000     0.9349720000     1.2491900312
      H    -0.0000000000     0.9349720000    -1.2491900312
      H     0.0000000000    -0.9349720000     1.2491900312
      H     0.0000000000    -0.9349720000    -1.2491900312

c2h4_d2_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.1000000000     0.9349720000     1.2491900312
      H    -0.1000000000    -0.9349720000     1.2491900312
      H     0.1000000000    -0.9349720000    -1.2491900312
      H    -0.1000000000     0.9349720000    -1.2491900312

c2h4_c2v_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.0000000000     0.9349720000     1.2491900312
      H     0.0000000000    -0.9349720000     1.2491900312
      H     0.9349720000    -0.0000000000    -1.2491900312
      H    -0.9349720000     0.0000000000    -1.2491900312

c2h2_d2h_:
      C     0.0000000000     0.0000000000     0.5838473500
      C     0.0000000000     0.0000000000    -0.5838473500
      H     0.0000000000     0.0000000000     1.6481778250
      H     0.0000000000     0.0000000000    -1.6481778250

c2h2_c2h_:
      C     0.1000000000     0.0000000000     0.5838473500
      C    -0.1000000000     0.0000000000    -0.5838473500
      H    -0.1000000000     0.0000000000     1.6481778250
      H     0.1000000000     0.0000000000    -1.6481778250

ch4_c2v_:
      C     0.0000000000     0.0000000000     0.0000000000
      H    -0.0000000000     0.8978879892     0.6346005682
      H     0.8978879892     0.0000000000    -0.6346005682
      H    -0.0000000000    -0.8978879892     0.6346005682
      H    -0.8978879892    -0.0000000000    -0.6346005682

hno_cs_:
      H     0.0006818551     0.0049963947     0.0000000000
      N     1.0649376841    -0.0108821445     0.0000000000
      O     1.4469604608     1.1545857497     0.0000000000

nh3_cs_:
      N     0.0000000        0.1009222754     0.0000000000
      H     0.9306492374    -0.3249332948     0.0000000000
      H    -0.4653246187    -0.3249331830    -0.8059658816
      H    -0.4653246187    -0.3249331830     0.8059658816

c2h6_c2h_:
      C    -0.7649739588    -0.0000000251    -0.0000000000
      C     0.7649739588     0.0000000251     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
      H    -1.1648059586    -0.5137883349    -0.8899130700
      H    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
      H     1.1648059586     0.5137883349     0.8899130700
      H     1.1648059586     0.5137883349    -0.8899130700

c2h4f2_c2h_:
      C    -0.7649739588    -0.0000000000    -0.0000000000
      C     0.7649739588     0.0000000000     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
      H    -1.1648059586    -0.5137883349    -0.8899130700
      F    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
      H     1.1648059586     0.5137883349     0.8899130700
      F     1.1648059586     0.5137883349    -0.8899130700

c2h2cl2f2_ci_:
      C    -0.7649739588    -0.0000000251    -0.0000000000
      C     0.7649739588     0.0000000251     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
     Cl    -1.1648059586    -0.5137883349    -0.8899130700
      F    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
     Cl     1.1648059586     0.5137883349     0.8899130700
      F     1.1648059586     0.5137883349    -0.8899130700

ch2nh_cs_:
      C     0.0052528981    -0.0034481158     0.0000000000
      N     1.2911616648    -0.0104742704     0.0000000000
      H    -0.6303987559     0.9005568554     0.0000000000
      H     1.6202353303     0.9675208104     0.0000000000
      H    -0.5232511373    -0.9688452795     0.0000000000

hcn_c2v_:
      H     0.0000000000     0.0000000000    -0.0206369322
      C     0.0000000000     0.0000000000     1.0582603897
      N     0.0000000000     0.0000000000     2.2403465425
mpqc-2.3.1/src/bin/mpqc/validate/uscf.qci0000644001335200001440000000115310406115657017565 0ustar  cljanssusers
test_basis: STO-3G 6-311G**
test_method: uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81 ukmlyp
gradient: yes
test_molecule:              h2o  dh2  ch2
test_molecule_symmetry:     c2v  d2h  c2v
test_molecule_multiplicity:   1   3    3

restart: no
checkpoint: no

label: unrestricted open shell self consistent field tests (HF and DFT)

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

mpqc-2.3.1/src/bin/mpqc/validate/input/0000755001335200001440000000000010410320730017247 5ustar  cljanssusersmpqc-2.3.1/src/bin/mpqc/validate/input/hfch2opt.in0000644001335200001440000000025007333615133021327 0ustar  cljanssusers
multiplicity: 3
molecule:
   C  0.000   0.000  -0.100
   H  0.000   0.857   0.596
   H  0.000  -0.857   0.596

optimize: yes
checkpoint: no

method: HF

basis: 6-31G*
mpqc-2.3.1/src/bin/mpqc/validate/input/hfh2ofreq.in0000644001335200001440000000024407333615133021501 0ustar  cljanssusers
molecule:
    O    0.172   0.000   0.000
    H    0.745   0.000   0.754
    H    0.745   0.000  -0.754

frequencies: yes
checkpoint: no

method: HF

basis: 6-31G*
mpqc-2.3.1/src/bin/mpqc/validate/input/hfh2oopt.in0000644001335200001440000000024107333615133021343 0ustar  cljanssusers
molecule:
    O    0.172   0.000   0.000
    H    0.745   0.000   0.754
    H    0.745   0.000  -0.754

optimize: yes
checkpoint: no

method: HF

basis: 6-31G*
mpqc-2.3.1/src/bin/mpqc/validate/input/ksh2o.in0000644001335200001440000000025707333615133020647 0ustar  cljanssusers
molecule:
    O    0.172   0.000   0.000
    H    0.745   0.000   0.754
    H    0.745   0.000  -0.754

optimize: yes
checkpoint: no

method: KS (xc = XALPHA)

basis: 6-31G*
mpqc-2.3.1/src/bin/mpqc/validate/input/ksh2oco.in0000644001335200001440000000027507333615133021171 0ustar  cljanssusers
molecule:
    O    0.172   0.000   0.000
    H    0.745   0.000   0.754
    H    0.745   0.000  -0.754

optimize: yes
checkpoint: no

method: KS (xc = XALPHA grid = coarse)

basis: 6-31G*
mpqc-2.3.1/src/bin/mpqc/validate/input/mp2h2o.in0000644001335200001440000000024207712603335020724 0ustar  cljanssusers
molecule:
    O    0.172   0.000   0.000
    H    0.745   0.000   0.754
    H    0.745   0.000  -0.754

optimize: no
checkpoint: no

method: MP2

basis: cc-pVDZ
mpqc-2.3.1/src/bin/mpqc/validate/input/mp2r12ah2o.in0000644001335200001440000000027607712603335021421 0ustar  cljanssusers
molecule:
    O    0.172   0.000   0.000
    H    0.745   0.000   0.754
    H    0.745   0.000  -0.754

optimize: no
checkpoint: no

method: MP2-R12/A

basis: cc-pVDZ
auxbasis: aug-cc-pVTZ
mpqc-2.3.1/src/bin/mpqc/validate/input/mp2r12aph2o.in0000644001335200001440000000027707712603335021602 0ustar  cljanssusers
molecule:
    O    0.172   0.000   0.000
    H    0.745   0.000   0.754
    H    0.745   0.000  -0.754

optimize: no
checkpoint: no

method: MP2-R12/A'

basis: cc-pVDZ
auxbasis: aug-cc-pVTZ
mpqc-2.3.1/src/bin/mpqc/validate/input/rhfch2opt.in0000644001335200001440000000025107333615133021512 0ustar  cljanssusers
multiplicity: 3
molecule:
   C  0.000   0.000  -0.100
   H  0.000   0.857   0.596
   H  0.000  -0.857   0.596

optimize: yes
checkpoint: no

method: RHF

basis: 6-31G*
mpqc-2.3.1/src/bin/mpqc/validate/input/rksch2.in0000644001335200001440000000026707333615133021016 0ustar  cljanssusers
multiplicity: 3
molecule:
   C  0.000   0.000  -0.100
   H  0.000   0.857   0.596
   H  0.000  -0.857   0.596

optimize: yes
checkpoint: no

method: RKS (xc = XALPHA)

basis: 6-31G*
mpqc-2.3.1/src/bin/mpqc/validate/input/uhfch2opt.in0000644001335200001440000000025107333615133021515 0ustar  cljanssusers
multiplicity: 3
molecule:
   C  0.000   0.000  -0.100
   H  0.000   0.857   0.596
   H  0.000  -0.857   0.596

optimize: yes
checkpoint: no

method: UHF

basis: 6-31G*
mpqc-2.3.1/src/bin/mpqc/validate/input/uksch2.in0000644001335200001440000000026707333615133021021 0ustar  cljanssusers
multiplicity: 3
molecule:
   C  0.000   0.000  -0.100
   H  0.000   0.857   0.596
   H  0.000  -0.857   0.596

optimize: yes
checkpoint: no

method: UKS (xc = XALPHA)

basis: 6-31G*
mpqc-2.3.1/src/bin/mpqc/validate/input/zapt2ch2.in0000644001335200001440000000023607712603335021255 0ustar  cljanssusers
multiplicity: 3
molecule:
   C  0.000   0.000  -0.100
   H  0.000   0.857   0.596
   H  0.000  -0.857   0.596

checkpoint: no

method: ZAPT2

basis: cc-pVDZ
mpqc-2.3.1/src/bin/mpqc/validate/methods/0000755001335200001440000000000010410320730017553 5ustar  cljanssusersmpqc-2.3.1/src/bin/mpqc/validate/methods/clhf.qci0000644001335200001440000000003607333615133021202 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/methods/clhf.in0000644001335200001440000000133707333615133021041 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.37000000 ]
    H     [     0.78000000     0.00000000    -0.18000000 ]
    H     [    -0.78000000     0.00000000    -0.18000000 ]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/methods/clks_b3lyp.in0000644001335200001440000000171707333615133022174 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.37000000 ]
    H     [     0.78000000     0.00000000    -0.18000000 ]
    H     [    -0.78000000     0.00000000    -0.18000000 ]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    functional: (
     coefs = [ 0.8 0.72 0.19 0.81]
     a0 = 0.2
     funcs: [
        : ()
        : ()
        : ()
        : ()
       ]
     )
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/methods/clks_b3lyp.qci0000644001335200001440000000003607333615133022333 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/methods/clks_b88.in0000644001335200001440000000157307333615133021544 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.37000000 ]
    H     [     0.78000000     0.00000000    -0.18000000 ]
    H     [    -0.78000000     0.00000000    -0.18000000 ]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    functional: (
     coefs = [ 1.0 1.0 ]
     funcs: [
        : ()
        : ()
       ]
     )
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/methods/clks_b88.qci0000644001335200001440000000003607333615133021703 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/methods/clks_blyp.in0000644001335200001440000000163407333615133022107 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.37000000 ]
    H     [     0.78000000     0.00000000    -0.18000000 ]
    H     [    -0.78000000     0.00000000    -0.18000000 ]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    functional: (
     coefs = [ 1.0 1.0 1.0 ]
     funcs: [
        : ()
        : ()
        : ()
       ]
     )
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/methods/clks_blyp.qci0000644001335200001440000000003607333615133022250 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/methods/clks_kmlyp.in0000644001335200001440000000142010406105516022260 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.37000000 ]
    H     [     0.78000000     0.00000000    -0.18000000 ]
    H     [    -0.78000000     0.00000000    -0.18000000 ]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    functional: name = "KMLYP"
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/methods/clks_kmlyp.qci0000644001335200001440000000003610406105516022430 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/methods/clks_lsdax.in0000644001335200001440000000140507333615133022250 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.37000000 ]
    H     [     0.78000000     0.00000000    -0.18000000 ]
    H     [    -0.78000000     0.00000000    -0.18000000 ]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    functional: ()
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/methods/clks_lsdax.qci0000644001335200001440000000003607333615133022415 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/methods/clks_xa.in0000644001335200001440000000140407333615134021545 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.37000000 ]
    H     [     0.78000000     0.00000000    -0.18000000 ]
    H     [    -0.78000000     0.00000000    -0.18000000 ]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    functional: ()
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/methods/clks_xa.qci0000644001335200001440000000003607333615134021713 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/methods/hsoshf.in0000644001335200001440000000130107333615134021407 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C [  0.000   0.000  -0.100]
     H [  0.000   0.857   0.596]
     H [  0.000  -0.857   0.596]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    multiplicity = 3
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      multiplicity = 3
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/methods/hsoshf.qci0000644001335200001440000000003607333615134021561 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/methods/hsosks_b3lyp.in0000644001335200001440000000166107333615134022551 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C [  0.000   0.000  -0.100]
     H [  0.000   0.857   0.596]
     H [  0.000  -0.857   0.596]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    multiplicity = 3
    functional: (
     coefs = [ 0.8 0.72 0.19 0.81]
     a0 = 0.2
     funcs: [
        : ()
        : ()
        : ()
        : ()
       ]
     )
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      multiplicity = 3
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/methods/hsosks_b3lyp.qci0000644001335200001440000000003607333615134022712 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/methods/hsosks_b88.in0000644001335200001440000000153507333615134022121 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C [  0.000   0.000  -0.100]
     H [  0.000   0.857   0.596]
     H [  0.000  -0.857   0.596]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    multiplicity = 3
    functional: (
     coefs = [ 1.0 1.0 ]
     funcs: [
        : ()
        : ()
       ]
     )
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      multiplicity = 3
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/methods/hsosks_b88.qci0000644001335200001440000000003607333615134022262 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/methods/hsosks_blyp.in0000644001335200001440000000157607333615134022473 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C [  0.000   0.000  -0.100]
     H [  0.000   0.857   0.596]
     H [  0.000  -0.857   0.596]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    multiplicity = 3
    functional: (
     coefs = [ 1.0 1.0 1.0 ]
     funcs: [
        : ()
        : ()
        : ()
       ]
     )
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      multiplicity = 3
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/methods/hsosks_blyp.qci0000644001335200001440000000003607333615134022627 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/methods/hsosks_kmlyp.in0000644001335200001440000000136210406105516022643 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C [  0.000   0.000  -0.100]
     H [  0.000   0.857   0.596]
     H [  0.000  -0.857   0.596]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    multiplicity = 3
    functional: name = "KMLYP"
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      multiplicity = 3
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/methods/hsosks_kmlyp.qci0000644001335200001440000000003610406105516023006 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/methods/hsosks_lsdax.in0000644001335200001440000000134707333615134022634 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C [  0.000   0.000  -0.100]
     H [  0.000   0.857   0.596]
     H [  0.000  -0.857   0.596]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    multiplicity = 3
    functional: ()
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      multiplicity = 3
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/methods/hsosks_lsdax.qci0000644001335200001440000000003607333615134022774 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/methods/hsosks_xa.in0000644001335200001440000000134607333615134022130 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C [  0.000   0.000  -0.100]
     H [  0.000   0.857   0.596]
     H [  0.000  -0.857   0.596]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    multiplicity = 3
    functional: ()
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      multiplicity = 3
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/methods/hsosks_xa.qci0000644001335200001440000000003607333615134022271 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/methods/mp2r12ap_+ebc.in0000644001335200001440000001510110216216122022334 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
 molecule: (
   symmetry = auto
   unit = angstrom
   { atoms geometry } = {
     Ne     [     0.00000000     0.00000000     0.00000000 ]
   }
 )

 basis: (
   molecule = $:molecule
   name = "aug-cc-pVDZ"
 )

 abasis: (
   molecule = $:molecule
   puream = true
   name = "K32s15f"
 )

 mpqc: (
   checkpoint = no
   savestate = no
   mole: (
     molecule = $:molecule
     basis = $:basis
     aux_basis = $:abasis
     abs_method = cabs+
     spinadapted = true
     stdapprox = "a'"
     ebc = true
     gbc = false
     memory = 10000000
     r12ints = posix
     nfzc = 1
     integrals: ()
     reference: (
       molecule = $:molecule
       basis = $:basis
       memory = 24000000
       integrals: ()
       guess_wavefunction: (
         molecule = $:molecule
         basis = $:basis
         integrals: ()
       )
     )
   )
 )

basis:neon:"K32s15f": [
  ( type: [am = s]
    {exp coef:0} = { 0.005  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.00866025403784439  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.015  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.0259807621135332  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.045  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.0779422863405995  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.135  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.233826859021798  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.405  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.701480577065395  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 1.215  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 2.10444173119618  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 3.645  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 6.31332519358855  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 10.935  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 18.9399755807657  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 32.805  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 56.819926742297  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 98.4149999999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 170.459780226891  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 295.245  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 511.379340680673  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 885.734999999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 1534.13802204202  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 2657.205  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 4602.41406612605  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 7971.61499999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 13807.2421983782  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 23914.845  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 41421.7265951345  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 71744.5349999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 124265.179785403  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.005  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.00866025403784439  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.015  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.0259807621135332  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.045  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.0779422863405995  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.135  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.233826859021798  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.405  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.701480577065395  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 1.215  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 2.10444173119618  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 3.645  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 6.31332519358855  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 10.935  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 18.9399755807657  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 32.805  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 56.819926742297  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 98.4149999999999  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 170.459780226891  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 295.245  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 511.379340680673  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 885.734999999999  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 1534.13802204202  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.021  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.0363730669589464  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.063  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.109119200876839  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.189  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.327357602630518  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.567  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.982072807891553  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 1.701  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 2.94621842367466  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 5.103  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 8.83865527102397  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 15.309  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 26.5159658130719  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 45.927  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 79.5478974392158  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 137.781  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 238.643692317647  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.0467653718043597  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.081  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.140296115413079  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.243  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.420888346239237  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.729  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 1.26266503871771  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 2.187  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 3.78799511615313  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 6.561  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 11.3639853484594  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 19.683  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 34.0919560453782  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 59.0489999999999  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 102.275868136135  1.0 }
  )
]

mpqc-2.3.1/src/bin/mpqc/validate/methods/mp2r12ap_+ebc.qci0000644001335200001440000000003510216216123022503 0ustar  cljanssusersmethod: generic
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/methods/mp2r12ap_+gbc+ebc.in0000644001335200001440000001510010216216123023063 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
 molecule: (
   symmetry = auto
   unit = angstrom
   { atoms geometry } = {
     Ne     [     0.00000000     0.00000000     0.00000000 ]
   }
 )

 basis: (
   molecule = $:molecule
   name = "aug-cc-pVDZ"
 )

 abasis: (
   molecule = $:molecule
   puream = true
   name = "K32s15f"
 )

 mpqc: (
   checkpoint = no
   savestate = no
   mole: (
     molecule = $:molecule
     basis = $:basis
     aux_basis = $:abasis
     abs_method = cabs+
     spinadapted = true
     stdapprox = "a'"
     ebc = true
     gbc = true
     memory = 10000000
     r12ints = posix
     nfzc = 1
     integrals: ()
     reference: (
       molecule = $:molecule
       basis = $:basis
       memory = 24000000
       integrals: ()
       guess_wavefunction: (
         molecule = $:molecule
         basis = $:basis
         integrals: ()
       )
     )
   )
 )

basis:neon:"K32s15f": [
  ( type: [am = s]
    {exp coef:0} = { 0.005  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.00866025403784439  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.015  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.0259807621135332  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.045  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.0779422863405995  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.135  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.233826859021798  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.405  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.701480577065395  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 1.215  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 2.10444173119618  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 3.645  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 6.31332519358855  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 10.935  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 18.9399755807657  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 32.805  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 56.819926742297  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 98.4149999999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 170.459780226891  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 295.245  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 511.379340680673  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 885.734999999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 1534.13802204202  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 2657.205  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 4602.41406612605  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 7971.61499999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 13807.2421983782  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 23914.845  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 41421.7265951345  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 71744.5349999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 124265.179785403  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.005  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.00866025403784439  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.015  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.0259807621135332  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.045  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.0779422863405995  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.135  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.233826859021798  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.405  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.701480577065395  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 1.215  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 2.10444173119618  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 3.645  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 6.31332519358855  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 10.935  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 18.9399755807657  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 32.805  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 56.819926742297  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 98.4149999999999  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 170.459780226891  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 295.245  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 511.379340680673  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 885.734999999999  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 1534.13802204202  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.021  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.0363730669589464  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.063  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.109119200876839  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.189  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.327357602630518  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.567  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.982072807891553  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 1.701  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 2.94621842367466  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 5.103  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 8.83865527102397  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 15.309  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 26.5159658130719  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 45.927  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 79.5478974392158  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 137.781  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 238.643692317647  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.0467653718043597  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.081  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.140296115413079  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.243  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.420888346239237  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.729  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 1.26266503871771  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 2.187  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 3.78799511615313  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 6.561  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 11.3639853484594  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 19.683  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 34.0919560453782  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 59.0489999999999  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 102.275868136135  1.0 }
  )
]

mpqc-2.3.1/src/bin/mpqc/validate/methods/mp2r12ap_+gbc+ebc.qci0000644001335200001440000000003510216216123023232 0ustar  cljanssusersmethod: generic
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/methods/mp2r12ap_+gbc.in0000644001335200001440000001510110216216123022337 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
 molecule: (
   symmetry = auto
   unit = angstrom
   { atoms geometry } = {
     Ne     [     0.00000000     0.00000000     0.00000000 ]
   }
 )

 basis: (
   molecule = $:molecule
   name = "aug-cc-pVDZ"
 )

 abasis: (
   molecule = $:molecule
   puream = true
   name = "K32s15f"
 )

 mpqc: (
   checkpoint = no
   savestate = no
   mole: (
     molecule = $:molecule
     basis = $:basis
     aux_basis = $:abasis
     abs_method = cabs+
     spinadapted = true
     stdapprox = "a'"
     ebc = false
     gbc = true
     memory = 10000000
     r12ints = posix
     nfzc = 1
     integrals: ()
     reference: (
       molecule = $:molecule
       basis = $:basis
       memory = 24000000
       integrals: ()
       guess_wavefunction: (
         molecule = $:molecule
         basis = $:basis
         integrals: ()
       )
     )
   )
 )

basis:neon:"K32s15f": [
  ( type: [am = s]
    {exp coef:0} = { 0.005  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.00866025403784439  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.015  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.0259807621135332  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.045  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.0779422863405995  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.135  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.233826859021798  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.405  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.701480577065395  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 1.215  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 2.10444173119618  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 3.645  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 6.31332519358855  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 10.935  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 18.9399755807657  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 32.805  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 56.819926742297  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 98.4149999999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 170.459780226891  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 295.245  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 511.379340680673  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 885.734999999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 1534.13802204202  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 2657.205  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 4602.41406612605  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 7971.61499999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 13807.2421983782  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 23914.845  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 41421.7265951345  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 71744.5349999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 124265.179785403  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.005  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.00866025403784439  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.015  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.0259807621135332  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.045  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.0779422863405995  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.135  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.233826859021798  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.405  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.701480577065395  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 1.215  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 2.10444173119618  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 3.645  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 6.31332519358855  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 10.935  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 18.9399755807657  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 32.805  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 56.819926742297  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 98.4149999999999  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 170.459780226891  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 295.245  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 511.379340680673  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 885.734999999999  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 1534.13802204202  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.021  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.0363730669589464  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.063  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.109119200876839  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.189  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.327357602630518  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.567  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.982072807891553  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 1.701  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 2.94621842367466  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 5.103  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 8.83865527102397  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 15.309  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 26.5159658130719  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 45.927  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 79.5478974392158  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 137.781  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 238.643692317647  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.0467653718043597  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.081  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.140296115413079  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.243  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.420888346239237  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.729  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 1.26266503871771  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 2.187  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 3.78799511615313  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 6.561  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 11.3639853484594  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 19.683  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 34.0919560453782  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 59.0489999999999  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 102.275868136135  1.0 }
  )
]

mpqc-2.3.1/src/bin/mpqc/validate/methods/mp2r12ap_+gbc.qci0000644001335200001440000000003510216216123022505 0ustar  cljanssusersmethod: generic
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/methods/mp2r12ap_abs+.in0000644001335200001440000001510010216216123022350 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
 molecule: (
   symmetry = auto
   unit = angstrom
   { atoms geometry } = {
     Ne     [     0.00000000     0.00000000     0.00000000 ]
   }
 )

 basis: (
   molecule = $:molecule
   name = "aug-cc-pVDZ"
 )

 abasis: (
   molecule = $:molecule
   puream = true
   name = "K32s15f"
 )

 mpqc: (
   checkpoint = no
   savestate = no
   mole: (
     molecule = $:molecule
     basis = $:basis
     aux_basis = $:abasis
     abs_method = abs+
     spinadapted = true
     stdapprox = "a'"
     ebc = true
     gebc = true
     memory = 10000000
     r12ints = posix
     nfzc = 1
     integrals: ()
     reference: (
       molecule = $:molecule
       basis = $:basis
       memory = 24000000
       integrals: ()
       guess_wavefunction: (
         molecule = $:molecule
         basis = $:basis
         integrals: ()
       )
     )
   )
 )

basis:neon:"K32s15f": [
  ( type: [am = s]
    {exp coef:0} = { 0.005  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.00866025403784439  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.015  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.0259807621135332  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.045  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.0779422863405995  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.135  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.233826859021798  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.405  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.701480577065395  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 1.215  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 2.10444173119618  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 3.645  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 6.31332519358855  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 10.935  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 18.9399755807657  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 32.805  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 56.819926742297  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 98.4149999999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 170.459780226891  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 295.245  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 511.379340680673  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 885.734999999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 1534.13802204202  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 2657.205  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 4602.41406612605  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 7971.61499999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 13807.2421983782  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 23914.845  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 41421.7265951345  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 71744.5349999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 124265.179785403  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.005  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.00866025403784439  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.015  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.0259807621135332  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.045  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.0779422863405995  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.135  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.233826859021798  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.405  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.701480577065395  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 1.215  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 2.10444173119618  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 3.645  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 6.31332519358855  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 10.935  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 18.9399755807657  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 32.805  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 56.819926742297  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 98.4149999999999  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 170.459780226891  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 295.245  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 511.379340680673  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 885.734999999999  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 1534.13802204202  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.021  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.0363730669589464  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.063  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.109119200876839  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.189  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.327357602630518  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.567  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.982072807891553  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 1.701  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 2.94621842367466  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 5.103  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 8.83865527102397  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 15.309  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 26.5159658130719  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 45.927  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 79.5478974392158  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 137.781  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 238.643692317647  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.0467653718043597  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.081  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.140296115413079  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.243  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.420888346239237  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.729  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 1.26266503871771  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 2.187  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 3.78799511615313  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 6.561  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 11.3639853484594  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 19.683  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 34.0919560453782  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 59.0489999999999  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 102.275868136135  1.0 }
  )
]

mpqc-2.3.1/src/bin/mpqc/validate/methods/mp2r12ap_abs+.qci0000644001335200001440000000003510216216123022517 0ustar  cljanssusersmethod: generic
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/methods/mp2r12ap_abs.in0000644001335200001440000001507710216216123022312 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
 molecule: (
   symmetry = auto
   unit = angstrom
   { atoms geometry } = {
     Ne     [     0.00000000     0.00000000     0.00000000 ]
   }
 )

 basis: (
   molecule = $:molecule
   name = "aug-cc-pVDZ"
 )

 abasis: (
   molecule = $:molecule
   puream = true
   name = "K32s15f"
 )

 mpqc: (
   checkpoint = no
   savestate = no
   mole: (
     molecule = $:molecule
     basis = $:basis
     aux_basis = $:abasis
     abs_method = abs
     spinadapted = true
     stdapprox = "a'"
     ebc = true
     gebc = true
     memory = 10000000
     r12ints = posix
     nfzc = 1
     integrals: ()
     reference: (
       molecule = $:molecule
       basis = $:basis
       memory = 24000000
       integrals: ()
       guess_wavefunction: (
         molecule = $:molecule
         basis = $:basis
         integrals: ()
       )
     )
   )
 )

basis:neon:"K32s15f": [
  ( type: [am = s]
    {exp coef:0} = { 0.005  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.00866025403784439  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.015  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.0259807621135332  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.045  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.0779422863405995  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.135  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.233826859021798  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.405  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.701480577065395  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 1.215  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 2.10444173119618  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 3.645  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 6.31332519358855  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 10.935  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 18.9399755807657  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 32.805  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 56.819926742297  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 98.4149999999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 170.459780226891  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 295.245  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 511.379340680673  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 885.734999999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 1534.13802204202  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 2657.205  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 4602.41406612605  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 7971.61499999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 13807.2421983782  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 23914.845  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 41421.7265951345  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 71744.5349999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 124265.179785403  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.005  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.00866025403784439  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.015  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.0259807621135332  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.045  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.0779422863405995  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.135  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.233826859021798  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.405  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.701480577065395  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 1.215  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 2.10444173119618  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 3.645  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 6.31332519358855  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 10.935  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 18.9399755807657  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 32.805  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 56.819926742297  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 98.4149999999999  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 170.459780226891  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 295.245  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 511.379340680673  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 885.734999999999  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 1534.13802204202  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.021  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.0363730669589464  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.063  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.109119200876839  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.189  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.327357602630518  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.567  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.982072807891553  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 1.701  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 2.94621842367466  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 5.103  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 8.83865527102397  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 15.309  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 26.5159658130719  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 45.927  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 79.5478974392158  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 137.781  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 238.643692317647  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.0467653718043597  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.081  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.140296115413079  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.243  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.420888346239237  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.729  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 1.26266503871771  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 2.187  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 3.78799511615313  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 6.561  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 11.3639853484594  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 19.683  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 34.0919560453782  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 59.0489999999999  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 102.275868136135  1.0 }
  )
]

mpqc-2.3.1/src/bin/mpqc/validate/methods/mp2r12ap_abs.qci0000644001335200001440000000003510216216123022444 0ustar  cljanssusersmethod: generic
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/methods/mp2r12ap_cabs+.in0000644001335200001440000001510110216216123022514 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
 molecule: (
   symmetry = auto
   unit = angstrom
   { atoms geometry } = {
     Ne     [     0.00000000     0.00000000     0.00000000 ]
   }
 )

 basis: (
   molecule = $:molecule
   name = "aug-cc-pVDZ"
 )

 abasis: (
   molecule = $:molecule
   puream = true
   name = "K32s15f"
 )

 mpqc: (
   checkpoint = no
   savestate = no
   mole: (
     molecule = $:molecule
     basis = $:basis
     aux_basis = $:abasis
     abs_method = cabs+
     spinadapted = true
     stdapprox = "a'"
     ebc = true
     gebc = true
     memory = 10000000
     r12ints = posix
     nfzc = 1
     integrals: ()
     reference: (
       molecule = $:molecule
       basis = $:basis
       memory = 24000000
       integrals: ()
       guess_wavefunction: (
         molecule = $:molecule
         basis = $:basis
         integrals: ()
       )
     )
   )
 )

basis:neon:"K32s15f": [
  ( type: [am = s]
    {exp coef:0} = { 0.005  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.00866025403784439  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.015  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.0259807621135332  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.045  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.0779422863405995  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.135  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.233826859021798  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.405  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.701480577065395  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 1.215  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 2.10444173119618  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 3.645  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 6.31332519358855  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 10.935  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 18.9399755807657  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 32.805  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 56.819926742297  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 98.4149999999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 170.459780226891  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 295.245  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 511.379340680673  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 885.734999999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 1534.13802204202  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 2657.205  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 4602.41406612605  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 7971.61499999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 13807.2421983782  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 23914.845  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 41421.7265951345  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 71744.5349999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 124265.179785403  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.005  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.00866025403784439  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.015  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.0259807621135332  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.045  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.0779422863405995  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.135  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.233826859021798  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.405  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.701480577065395  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 1.215  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 2.10444173119618  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 3.645  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 6.31332519358855  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 10.935  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 18.9399755807657  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 32.805  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 56.819926742297  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 98.4149999999999  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 170.459780226891  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 295.245  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 511.379340680673  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 885.734999999999  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 1534.13802204202  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.021  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.0363730669589464  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.063  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.109119200876839  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.189  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.327357602630518  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.567  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.982072807891553  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 1.701  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 2.94621842367466  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 5.103  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 8.83865527102397  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 15.309  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 26.5159658130719  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 45.927  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 79.5478974392158  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 137.781  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 238.643692317647  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.0467653718043597  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.081  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.140296115413079  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.243  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.420888346239237  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.729  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 1.26266503871771  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 2.187  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 3.78799511615313  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 6.561  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 11.3639853484594  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 19.683  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 34.0919560453782  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 59.0489999999999  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 102.275868136135  1.0 }
  )
]

mpqc-2.3.1/src/bin/mpqc/validate/methods/mp2r12ap_cabs+.qci0000644001335200001440000000003510216216123022662 0ustar  cljanssusersmethod: generic
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/methods/mp2r12ap_cabs.in0000644001335200001440000001510010216216123022440 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
 molecule: (
   symmetry = auto
   unit = angstrom
   { atoms geometry } = {
     Ne     [     0.00000000     0.00000000     0.00000000 ]
   }
 )

 basis: (
   molecule = $:molecule
   name = "aug-cc-pVDZ"
 )

 abasis: (
   molecule = $:molecule
   puream = true
   name = "K32s15f"
 )

 mpqc: (
   checkpoint = no
   savestate = no
   mole: (
     molecule = $:molecule
     basis = $:basis
     aux_basis = $:abasis
     abs_method = cabs
     spinadapted = true
     stdapprox = "a'"
     ebc = true
     gebc = true
     memory = 10000000
     r12ints = posix
     nfzc = 1
     integrals: ()
     reference: (
       molecule = $:molecule
       basis = $:basis
       memory = 24000000
       integrals: ()
       guess_wavefunction: (
         molecule = $:molecule
         basis = $:basis
         integrals: ()
       )
     )
   )
 )

basis:neon:"K32s15f": [
  ( type: [am = s]
    {exp coef:0} = { 0.005  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.00866025403784439  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.015  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.0259807621135332  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.045  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.0779422863405995  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.135  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.233826859021798  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.405  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.701480577065395  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 1.215  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 2.10444173119618  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 3.645  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 6.31332519358855  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 10.935  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 18.9399755807657  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 32.805  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 56.819926742297  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 98.4149999999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 170.459780226891  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 295.245  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 511.379340680673  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 885.734999999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 1534.13802204202  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 2657.205  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 4602.41406612605  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 7971.61499999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 13807.2421983782  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 23914.845  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 41421.7265951345  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 71744.5349999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 124265.179785403  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.005  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.00866025403784439  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.015  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.0259807621135332  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.045  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.0779422863405995  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.135  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.233826859021798  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.405  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.701480577065395  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 1.215  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 2.10444173119618  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 3.645  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 6.31332519358855  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 10.935  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 18.9399755807657  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 32.805  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 56.819926742297  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 98.4149999999999  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 170.459780226891  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 295.245  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 511.379340680673  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 885.734999999999  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 1534.13802204202  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.021  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.0363730669589464  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.063  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.109119200876839  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.189  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.327357602630518  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.567  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.982072807891553  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 1.701  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 2.94621842367466  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 5.103  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 8.83865527102397  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 15.309  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 26.5159658130719  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 45.927  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 79.5478974392158  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 137.781  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 238.643692317647  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.0467653718043597  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.081  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.140296115413079  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.243  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.420888346239237  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.729  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 1.26266503871771  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 2.187  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 3.78799511615313  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 6.561  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 11.3639853484594  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 19.683  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 34.0919560453782  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 59.0489999999999  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 102.275868136135  1.0 }
  )
]

mpqc-2.3.1/src/bin/mpqc/validate/methods/mp2r12ap_cabs.qci0000644001335200001440000000003510216216123022607 0ustar  cljanssusersmethod: generic
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/methods/mp2r12ap_nogebc.in0000644001335200001440000001510210216216123022767 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
 molecule: (
   symmetry = auto
   unit = angstrom
   { atoms geometry } = {
     Ne     [     0.00000000     0.00000000     0.00000000 ]
   }
 )

 basis: (
   molecule = $:molecule
   name = "aug-cc-pVDZ"
 )

 abasis: (
   molecule = $:molecule
   puream = true
   name = "K32s15f"
 )

 mpqc: (
   checkpoint = no
   savestate = no
   mole: (
     molecule = $:molecule
     basis = $:basis
     aux_basis = $:abasis
     abs_method = cabs+
     spinadapted = true
     stdapprox = "a'"
     ebc = false
     gbc = false
     memory = 10000000
     r12ints = posix
     nfzc = 1
     integrals: ()
     reference: (
       molecule = $:molecule
       basis = $:basis
       memory = 24000000
       integrals: ()
       guess_wavefunction: (
         molecule = $:molecule
         basis = $:basis
         integrals: ()
       )
     )
   )
 )

basis:neon:"K32s15f": [
  ( type: [am = s]
    {exp coef:0} = { 0.005  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.00866025403784439  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.015  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.0259807621135332  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.045  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.0779422863405995  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.135  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.233826859021798  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.405  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.701480577065395  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 1.215  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 2.10444173119618  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 3.645  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 6.31332519358855  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 10.935  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 18.9399755807657  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 32.805  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 56.819926742297  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 98.4149999999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 170.459780226891  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 295.245  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 511.379340680673  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 885.734999999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 1534.13802204202  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 2657.205  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 4602.41406612605  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 7971.61499999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 13807.2421983782  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 23914.845  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 41421.7265951345  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 71744.5349999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 124265.179785403  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.005  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.00866025403784439  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.015  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.0259807621135332  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.045  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.0779422863405995  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.135  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.233826859021798  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.405  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.701480577065395  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 1.215  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 2.10444173119618  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 3.645  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 6.31332519358855  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 10.935  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 18.9399755807657  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 32.805  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 56.819926742297  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 98.4149999999999  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 170.459780226891  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 295.245  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 511.379340680673  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 885.734999999999  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 1534.13802204202  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.021  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.0363730669589464  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.063  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.109119200876839  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.189  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.327357602630518  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.567  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.982072807891553  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 1.701  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 2.94621842367466  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 5.103  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 8.83865527102397  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 15.309  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 26.5159658130719  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 45.927  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 79.5478974392158  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 137.781  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 238.643692317647  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.0467653718043597  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.081  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.140296115413079  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.243  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.420888346239237  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.729  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 1.26266503871771  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 2.187  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 3.78799511615313  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 6.561  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 11.3639853484594  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 19.683  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 34.0919560453782  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 59.0489999999999  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 102.275868136135  1.0 }
  )
]

mpqc-2.3.1/src/bin/mpqc/validate/methods/mp2r12ap_nogebc.qci0000644001335200001440000000003510216216123023134 0ustar  cljanssusersmethod: generic
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/methods/osshf.in0000644001335200001440000000122307333615134021242 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C [  0.000   0.000  -0.100]
     H [  0.000   0.857   0.596]
     H [  0.000  -0.857   0.596]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/methods/osshf.qci0000644001335200001440000000003607333615134021411 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/methods/qmmm1.in0000644001335200001440000000177110261351134021147 0ustar  cljanssusers% -*- KeyVal -*-

molecule: (
  symmetry = C1
  angstroms = no
  charge = [ 0.1 0.1 0.1 0.1 ]
  include_q  = 0 % set to 0 for QM/MM
  include_qq = 0 % set to 0 for QM/MM
  { atoms geometry } = {
    Q     [     0.0            0.0            2.0        ]
    Q     [     0.0            0.0           -2.0        ]
    Q     [     4.0            0.0            0.0        ]
    Q     [    -4.0            0.0            0.0        ]
    O     [     0.0000     0.0000     0.7450 ]
    H     [     1.4000     0.0000    -0.4000 ]
    H     [    -1.4000     0.0000    -0.4000 ]
  }
)

basis: (
  name = "3-21G*"
  molecule = $:molecule
)

mpqc: (
  checkpoint = no
  savestate = no
  do_energy = yes
  do_gradient = yes
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/methods/qmmm1.qci0000644001335200001440000000003610261351134021306 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/methods/qmmm2.in0000644001335200001440000000177110261351134021150 0ustar  cljanssusers% -*- KeyVal -*-

molecule: (
  symmetry = C1
  angstroms = no
  charge = [ 0.1 0.1 0.1 0.1 ]
  include_q  = 0 % set to 0 for QM/MM
  include_qq = 1 % set to 0 for QM/MM
  { atoms geometry } = {
    Q     [     0.0            0.0            2.0        ]
    Q     [     0.0            0.0           -2.0        ]
    Q     [     4.0            0.0            0.0        ]
    Q     [    -4.0            0.0            0.0        ]
    O     [     0.0000     0.0000     0.7450 ]
    H     [     1.4000     0.0000    -0.4000 ]
    H     [    -1.4000     0.0000    -0.4000 ]
  }
)

basis: (
  name = "3-21G*"
  molecule = $:molecule
)

mpqc: (
  checkpoint = no
  savestate = no
  do_energy = yes
  do_gradient = yes
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/methods/qmmm2.qci0000644001335200001440000000003610261351134021307 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/methods/tchf.in0000644001335200001440000000122207333615134021043 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C [  0.000   0.000  -0.100]
     H [  0.000   0.857   0.596]
     H [  0.000  -0.857   0.596]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/methods/tchf.qci0000644001335200001440000000003607333615134021213 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/methods/uhf.in0000644001335200001440000000127307333615134020707 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C [  0.000   0.000  -0.100]
     H [  0.000   0.857   0.596]
     H [  0.000  -0.857   0.596]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    multiplicity = 3
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      multiplicity = 3
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/methods/uhf.qci0000644001335200001440000000003607333615134021051 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/methods/uks_b3lyp.in0000644001335200001440000000165307333615134022042 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C [  0.000   0.000  -0.100]
     H [  0.000   0.857   0.596]
     H [  0.000  -0.857   0.596]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    multiplicity = 3
    functional: (
     coefs = [ 0.8 0.72 0.19 0.81]
     a0 = 0.2
     funcs: [
        : ()
        : ()
        : ()
        : ()
       ]
     )
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      multiplicity = 3
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/methods/uks_b3lyp.qci0000644001335200001440000000003607333615134022202 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/methods/uks_b88.in0000644001335200001440000000152707333615134021412 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C [  0.000   0.000  -0.100]
     H [  0.000   0.857   0.596]
     H [  0.000  -0.857   0.596]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    multiplicity = 3
    functional: (
     coefs = [ 1.0 1.0 ]
     funcs: [
        : ()
        : ()
       ]
     )
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      multiplicity = 3
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/methods/uks_b88.qci0000644001335200001440000000003607333615134021552 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/methods/uks_blyp.in0000644001335200001440000000157007333615134021755 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C [  0.000   0.000  -0.100]
     H [  0.000   0.857   0.596]
     H [  0.000  -0.857   0.596]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    multiplicity = 3
    functional: (
     coefs = [ 1.0 1.0 1.0 ]
     funcs: [
        : ()
        : ()
        : ()
       ]
     )
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      multiplicity = 3
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/methods/uks_blyp.qci0000644001335200001440000000003607333615134022117 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/methods/uks_kmlyp.in0000644001335200001440000000135410406105516022134 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C [  0.000   0.000  -0.100]
     H [  0.000   0.857   0.596]
     H [  0.000  -0.857   0.596]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    multiplicity = 3
    functional: name = "KMLYP"
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      multiplicity = 3
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/methods/uks_kmlyp.qci0000644001335200001440000000003610406105516022276 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/methods/uks_lsdax.in0000644001335200001440000000134107333615134022116 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C [  0.000   0.000  -0.100]
     H [  0.000   0.857   0.596]
     H [  0.000  -0.857   0.596]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    multiplicity = 3
    functional: ()
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      multiplicity = 3
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/methods/uks_lsdax.qci0000644001335200001440000000003607333615134022264 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/methods/uks_xa.in0000644001335200001440000000134007333615134021412 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C [  0.000   0.000  -0.100]
     H [  0.000   0.857   0.596]
     H [  0.000  -0.857   0.596]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    multiplicity = 3
    functional: ()
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      multiplicity = 3
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/methods/uks_xa.qci0000644001335200001440000000003607333615134021561 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/0000755001335200001440000000000010410320737016673 5ustar  cljanssusersmpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf321gd2h.in0000644001335200001440000000274410250460713023004 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Be     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.300000000000 ]
     H     [     0.000000000000     0.000000000000    -1.300000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf321gd2h.out0000644001335200001440000001767310250460713023214 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n66
  Start Time: Sun Jan  9 18:47:16 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     1     1
      Maximum orthogonalization residual = 1.78036
      Minimum orthogonalization residual = 0.220063
      docc = [ 2 0 0 0 0 1 0 0 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    3.4600050896

                       565 integrals
      iter     1 energy =  -15.5444771441 delta = 4.81608e-01
                       565 integrals
      iter     2 energy =  -15.5609921596 delta = 5.17665e-02
                       565 integrals
      iter     3 energy =  -15.5612747550 delta = 8.23412e-03
                       565 integrals
      iter     4 energy =  -15.5612780248 delta = 1.04461e-03
                       565 integrals
      iter     5 energy =  -15.5612780338 delta = 5.77150e-05

      HOMO is     1 B1u =  -0.427823
      LUMO is     1 B2u =   0.211050

      total scf energy =  -15.5612780338

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):             5     0     0     0     0     4     2     2
        Maximum orthogonalization residual = 3.0302
        Minimum orthogonalization residual = 0.0464421
        The number of electrons in the projected density = 5.99436

  docc = [ 2 0 0 0 0 1 0 0 ]
  nbasis = 13

  Molecular formula H2Be

  MPQC options:
    matrixkit     = 
    filename      = basis1_beh2scf321gd2h
    restart_file  = basis1_beh2scf321gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15980 bytes
  integral cache = 31982564 bytes
  nuclear repulsion energy =    3.4600050896

                  3913 integrals
  iter     1 energy =  -15.6579789378 delta = 2.31596e-01
                  3991 integrals
  iter     2 energy =  -15.6725530459 delta = 2.17087e-02
                  3913 integrals
  iter     3 energy =  -15.6728286676 delta = 3.59701e-03
                  3993 integrals
  iter     4 energy =  -15.6728325905 delta = 6.07377e-04
                  3944 integrals
  iter     5 energy =  -15.6728326615 delta = 9.00095e-05
                  3994 integrals
  iter     6 energy =  -15.6728326538 delta = 4.83906e-06
                  3946 integrals
  iter     7 energy =  -15.6728326539 delta = 8.62757e-07
                  3994 integrals
  iter     8 energy =  -15.6728326538 delta = 1.41729e-08

  HOMO is     1 B1u =  -0.452679
  LUMO is     1 B2u =   0.082601

  total scf energy =  -15.6728326538

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Be   0.0000000000   0.0000000000  -0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0131776906
       3   H   0.0000000000   0.0000000000   0.0131776906
Value of the MolecularEnergy:  -15.6728326538


  Gradient of the MolecularEnergy:
      1   -0.0186360688

  Function Parameters:
    value_accuracy    = 1.659183e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.659183e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Be
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Be [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.3000000000]
         3     H [    0.0000000000     0.0000000000    -1.3000000000]
      }
    )
    Atomic Masses:
        9.01218    1.00783    1.00783

    Bonds:
      STRE       s1     1.30000    1    2         Be-H
      STRE       s2     1.30000    1    3         Be-H
    Bends:
      LINIP      b1     0.00000    2    1    3      H-Be-H
      LINOP      b2     0.00000    2    1    3      H-Be-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 13
    nshell = 7
    nprim  = 12
    name = "3-21G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Be    1.174667  2.704640  0.120693
      2    H   -0.587334  1.587334
      3    H   -0.587334  1.587334

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 2 0 0 0 0 1 0 0 ]

  The following keywords in "basis1_beh2scf321gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.17 0.17
  NAO:                        0.01 0.01
  calc:                       0.07 0.07
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.00
    vector:                   0.06 0.05
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.03 0.04
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.09 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:47:16 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf321gd2h.qci0000644001335200001440000000326610250460713023152 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
3-21G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf321gsd2h.in0000644001335200001440000000274510250460713023170 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Be     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.300000000000 ]
     H     [     0.000000000000     0.000000000000    -1.300000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf321gsd2h.out0000644001335200001440000001770010250460713023366 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n67
  Start Time: Sun Jan  9 18:45:50 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     1     1
      Maximum orthogonalization residual = 1.78036
      Minimum orthogonalization residual = 0.220063
      docc = [ 2 0 0 0 0 1 0 0 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    3.4600050896

                       565 integrals
      iter     1 energy =  -15.5444771441 delta = 4.81608e-01
                       565 integrals
      iter     2 energy =  -15.5609921596 delta = 5.17665e-02
                       565 integrals
      iter     3 energy =  -15.5612747550 delta = 8.23412e-03
                       565 integrals
      iter     4 energy =  -15.5612780248 delta = 1.04461e-03
                       565 integrals
      iter     5 energy =  -15.5612780338 delta = 5.77150e-05

      HOMO is     1 B1u =  -0.427823
      LUMO is     1 B2u =   0.211050

      total scf energy =  -15.5612780338

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):             5     0     0     0     0     4     2     2
        Maximum orthogonalization residual = 3.0302
        Minimum orthogonalization residual = 0.0464421
        The number of electrons in the projected density = 5.99436

  docc = [ 2 0 0 0 0 1 0 0 ]
  nbasis = 13

  Molecular formula H2Be

  MPQC options:
    matrixkit     = 
    filename      = basis1_beh2scf321gsd2h
    restart_file  = basis1_beh2scf321gsd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15980 bytes
  integral cache = 31982564 bytes
  nuclear repulsion energy =    3.4600050896

                  3913 integrals
  iter     1 energy =  -15.6579789378 delta = 2.31596e-01
                  3991 integrals
  iter     2 energy =  -15.6725530459 delta = 2.17087e-02
                  3913 integrals
  iter     3 energy =  -15.6728286676 delta = 3.59701e-03
                  3993 integrals
  iter     4 energy =  -15.6728325905 delta = 6.07377e-04
                  3944 integrals
  iter     5 energy =  -15.6728326615 delta = 9.00095e-05
                  3994 integrals
  iter     6 energy =  -15.6728326538 delta = 4.83906e-06
                  3946 integrals
  iter     7 energy =  -15.6728326539 delta = 8.62757e-07
                  3994 integrals
  iter     8 energy =  -15.6728326538 delta = 1.41729e-08

  HOMO is     1 B1u =  -0.452679
  LUMO is     1 B2u =   0.082601

  total scf energy =  -15.6728326538

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Be   0.0000000000   0.0000000000  -0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0131776906
       3   H   0.0000000000   0.0000000000   0.0131776906
Value of the MolecularEnergy:  -15.6728326538


  Gradient of the MolecularEnergy:
      1   -0.0186360688

  Function Parameters:
    value_accuracy    = 1.659183e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.659183e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Be
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Be [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.3000000000]
         3     H [    0.0000000000     0.0000000000    -1.3000000000]
      }
    )
    Atomic Masses:
        9.01218    1.00783    1.00783

    Bonds:
      STRE       s1     1.30000    1    2         Be-H
      STRE       s2     1.30000    1    3         Be-H
    Bends:
      LINIP      b1     0.00000    2    1    3      H-Be-H
      LINOP      b2     0.00000    2    1    3      H-Be-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 13
    nshell = 7
    nprim  = 12
    name = "3-21G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Be    1.174667  2.704640  0.120693
      2    H   -0.587334  1.587334
      3    H   -0.587334  1.587334

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 2 0 0 0 0 1 0 0 ]

  The following keywords in "basis1_beh2scf321gsd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.17 0.16
  NAO:                        0.00 0.01
  calc:                       0.06 0.06
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.05 0.05
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.04 0.04
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.02
  input:                      0.09 0.09
    vector:                   0.03 0.02
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:45:50 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf321gsd2h.qci0000644001335200001440000000326710250460713023336 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
3-21G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf321ppgd2h.in0000644001335200001440000000274610250460713023346 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Be     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.300000000000 ]
     H     [     0.000000000000     0.000000000000    -1.300000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21++G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf321ppgd2h.out0000644001335200001440000002004210250460713023534 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n66
  Start Time: Sun Jan  9 18:47:17 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21PPg.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     1     1
      Maximum orthogonalization residual = 1.78036
      Minimum orthogonalization residual = 0.220063
      docc = [ 2 0 0 0 0 1 0 0 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    3.4600050896

                       565 integrals
      iter     1 energy =  -15.5444771441 delta = 4.81608e-01
                       565 integrals
      iter     2 energy =  -15.5609921596 delta = 5.17665e-02
                       565 integrals
      iter     3 energy =  -15.5612747550 delta = 8.23412e-03
                       565 integrals
      iter     4 energy =  -15.5612780248 delta = 1.04461e-03
                       565 integrals
      iter     5 energy =  -15.5612780338 delta = 5.77150e-05

      HOMO is     1 B1u =  -0.427823
      LUMO is     1 B2u =   0.211050

      total scf energy =  -15.5612780338

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):             7     0     0     0     0     6     3     3
        Maximum orthogonalization residual = 4.7227
        Minimum orthogonalization residual = 0.00785975
        The number of electrons in the projected density = 5.99509

  docc = [ 2 0 0 0 0 1 0 0 ]
  nbasis = 19

  Molecular formula H2Be

  MPQC options:
    matrixkit     = 
    filename      = basis1_beh2scf321ppgd2h
    restart_file  = basis1_beh2scf321ppgd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 20567 bytes
  integral cache = 31976393 bytes
  nuclear repulsion energy =    3.4600050896

                 14810 integrals
  iter     1 energy =  -15.6593096623 delta = 1.61790e-01
                 14901 integrals
  iter     2 energy =  -15.6736251517 delta = 1.75707e-02
                 14868 integrals
  iter     3 energy =  -15.6740196637 delta = 4.72281e-03
                 14901 integrals
  iter     4 energy =  -15.6740350106 delta = 1.54494e-03
                 14901 integrals
  iter     5 energy =  -15.6740350939 delta = 1.10872e-04
                 14902 integrals
  iter     6 energy =  -15.6740350941 delta = 2.26194e-06
                 14887 integrals
  iter     7 energy =  -15.6740350942 delta = 4.42474e-07
                 14902 integrals
  iter     8 energy =  -15.6740350942 delta = 4.50764e-08
                 14874 integrals
  iter     9 energy =  -15.6740350942 delta = 1.02925e-08

  HOMO is     1 B1u =  -0.453620
  LUMO is     1 B2u =   0.033958

  total scf energy =  -15.6740350942

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Be   0.0000000000   0.0000000000  -0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0130540686
       3   H   0.0000000000   0.0000000000   0.0130540686
Value of the MolecularEnergy:  -15.6740350942


  Gradient of the MolecularEnergy:
      1   -0.0184612408

  Function Parameters:
    value_accuracy    = 1.894810e-10 (1.000000e-08) (computed)
    gradient_accuracy = 1.894810e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Be
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Be [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.3000000000]
         3     H [    0.0000000000     0.0000000000    -1.3000000000]
      }
    )
    Atomic Masses:
        9.01218    1.00783    1.00783

    Bonds:
      STRE       s1     1.30000    1    2         Be-H
      STRE       s2     1.30000    1    3         Be-H
    Bends:
      LINIP      b1     0.00000    2    1    3      H-Be-H
      LINOP      b2     0.00000    2    1    3      H-Be-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 19
    nshell = 10
    nprim  = 15
    name = "3-21++G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Be    1.211443  2.670200  0.118357
      2    H   -0.605722  1.605722
      3    H   -0.605722  1.605722

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 2 0 0 0 0 1 0 0 ]

  The following keywords in "basis1_beh2scf321ppgd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.21 0.21
  NAO:                        0.01 0.01
  calc:                       0.11 0.11
    compute gradient:         0.03 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.02 0.01
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.00
    vector:                   0.08 0.08
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.07 0.06
        accum:                0.00 0.00
        ao_gmat:              0.02 0.02
          start thread:       0.02 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.03 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.09 0.09
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:47:17 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf321ppgd2h.qci0000644001335200001440000000327010250460713023505 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
3-21++G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf321ppgsd2h.in0000644001335200001440000000274710250460713023532 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Be     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.300000000000 ]
     H     [     0.000000000000     0.000000000000    -1.300000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21++G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf321ppgsd2h.out0000644001335200001440000002004710250460713023724 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n67
  Start Time: Sun Jan  9 18:45:51 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21PPgS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     1     1
      Maximum orthogonalization residual = 1.78036
      Minimum orthogonalization residual = 0.220063
      docc = [ 2 0 0 0 0 1 0 0 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    3.4600050896

                       565 integrals
      iter     1 energy =  -15.5444771441 delta = 4.81608e-01
                       565 integrals
      iter     2 energy =  -15.5609921596 delta = 5.17665e-02
                       565 integrals
      iter     3 energy =  -15.5612747550 delta = 8.23412e-03
                       565 integrals
      iter     4 energy =  -15.5612780248 delta = 1.04461e-03
                       565 integrals
      iter     5 energy =  -15.5612780338 delta = 5.77150e-05

      HOMO is     1 B1u =  -0.427823
      LUMO is     1 B2u =   0.211050

      total scf energy =  -15.5612780338

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):             7     0     0     0     0     6     3     3
        Maximum orthogonalization residual = 4.7227
        Minimum orthogonalization residual = 0.00785975
        The number of electrons in the projected density = 5.99509

  docc = [ 2 0 0 0 0 1 0 0 ]
  nbasis = 19

  Molecular formula H2Be

  MPQC options:
    matrixkit     = 
    filename      = basis1_beh2scf321ppgsd2h
    restart_file  = basis1_beh2scf321ppgsd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 20567 bytes
  integral cache = 31976393 bytes
  nuclear repulsion energy =    3.4600050896

                 14810 integrals
  iter     1 energy =  -15.6593096623 delta = 1.61790e-01
                 14901 integrals
  iter     2 energy =  -15.6736251517 delta = 1.75707e-02
                 14868 integrals
  iter     3 energy =  -15.6740196637 delta = 4.72281e-03
                 14901 integrals
  iter     4 energy =  -15.6740350106 delta = 1.54494e-03
                 14901 integrals
  iter     5 energy =  -15.6740350939 delta = 1.10872e-04
                 14902 integrals
  iter     6 energy =  -15.6740350941 delta = 2.26194e-06
                 14887 integrals
  iter     7 energy =  -15.6740350942 delta = 4.42474e-07
                 14902 integrals
  iter     8 energy =  -15.6740350942 delta = 4.50764e-08
                 14874 integrals
  iter     9 energy =  -15.6740350942 delta = 1.02925e-08

  HOMO is     1 B1u =  -0.453620
  LUMO is     1 B2u =   0.033958

  total scf energy =  -15.6740350942

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Be   0.0000000000   0.0000000000  -0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0130540686
       3   H   0.0000000000   0.0000000000   0.0130540686
Value of the MolecularEnergy:  -15.6740350942


  Gradient of the MolecularEnergy:
      1   -0.0184612408

  Function Parameters:
    value_accuracy    = 1.894810e-10 (1.000000e-08) (computed)
    gradient_accuracy = 1.894810e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Be
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Be [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.3000000000]
         3     H [    0.0000000000     0.0000000000    -1.3000000000]
      }
    )
    Atomic Masses:
        9.01218    1.00783    1.00783

    Bonds:
      STRE       s1     1.30000    1    2         Be-H
      STRE       s2     1.30000    1    3         Be-H
    Bends:
      LINIP      b1     0.00000    2    1    3      H-Be-H
      LINOP      b2     0.00000    2    1    3      H-Be-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 19
    nshell = 10
    nprim  = 15
    name = "3-21++G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Be    1.211443  2.670200  0.118357
      2    H   -0.605722  1.605722
      3    H   -0.605722  1.605722

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 2 0 0 0 0 1 0 0 ]

  The following keywords in "basis1_beh2scf321ppgsd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.21 0.21
  NAO:                        0.01 0.01
  calc:                       0.11 0.11
    compute gradient:         0.03 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.02 0.01
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.00
    vector:                   0.08 0.08
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.07 0.06
        accum:                0.00 0.00
        ao_gmat:              0.02 0.02
          start thread:       0.01 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.03 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.09 0.09
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sun Jan  9 18:45:51 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf321ppgsd2h.qci0000644001335200001440000000327110250460713023671 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
3-21++G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf431gd2h.in0000644001335200001440000000274410250460713023006 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Be     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.300000000000 ]
     H     [     0.000000000000     0.000000000000    -1.300000000000 ]
  }
)
% basis set specification
basis: (
  name = "4-31G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf431gd2h.out0000644001335200001440000001754110250460713023210 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n68
  Start Time: Sun Jan  9 18:46:04 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/4-31g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     1     1
      Maximum orthogonalization residual = 1.78036
      Minimum orthogonalization residual = 0.220063
      docc = [ 2 0 0 0 0 1 0 0 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    3.4600050896

                       565 integrals
      iter     1 energy =  -15.5444771441 delta = 4.81608e-01
                       565 integrals
      iter     2 energy =  -15.5609921596 delta = 5.17665e-02
                       565 integrals
      iter     3 energy =  -15.5612747550 delta = 8.23412e-03
                       565 integrals
      iter     4 energy =  -15.5612780248 delta = 1.04461e-03
                       565 integrals
      iter     5 energy =  -15.5612780338 delta = 5.77150e-05

      HOMO is     1 B1u =  -0.427823
      LUMO is     1 B2u =   0.211050

      total scf energy =  -15.5612780338

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):             5     0     0     0     0     4     2     2
        Maximum orthogonalization residual = 3.13833
        Minimum orthogonalization residual = 0.0216112
        The number of electrons in the projected density = 5.99844

  docc = [ 2 0 0 0 0 1 0 0 ]
  nbasis = 13

  Molecular formula H2Be

  MPQC options:
    matrixkit     = 
    filename      = basis1_beh2scf431gd2h
    restart_file  = basis1_beh2scf431gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 22252 bytes
  integral cache = 31976292 bytes
  nuclear repulsion energy =    3.4600050896

                  3990 integrals
  iter     1 energy =  -15.7411700920 delta = 2.33566e-01
                  3993 integrals
  iter     2 energy =  -15.7536682910 delta = 2.37303e-02
                  3991 integrals
  iter     3 energy =  -15.7539545127 delta = 5.16242e-03
                  3994 integrals
  iter     4 energy =  -15.7539599203 delta = 9.89478e-04
                  3994 integrals
  iter     5 energy =  -15.7539599725 delta = 8.03368e-05
                  3994 integrals
  iter     6 energy =  -15.7539599732 delta = 7.96845e-06
                  3994 integrals
  iter     7 energy =  -15.7539599732 delta = 6.31994e-07

  HOMO is     1 B1u =  -0.450062
  LUMO is     1 B2u =   0.105630

  total scf energy =  -15.7539599732

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Be   0.0000000000   0.0000000000   0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0109056013
       3   H   0.0000000000   0.0000000000   0.0109056013
Value of the MolecularEnergy:  -15.7539599732


  Gradient of the MolecularEnergy:
      1   -0.0154228492

  Function Parameters:
    value_accuracy    = 7.021346e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.021346e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Be
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Be [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.3000000000]
         3     H [    0.0000000000     0.0000000000    -1.3000000000]
      }
    )
    Atomic Masses:
        9.01218    1.00783    1.00783

    Bonds:
      STRE       s1     1.30000    1    2         Be-H
      STRE       s2     1.30000    1    3         Be-H
    Bends:
      LINIP      b1     0.00000    2    1    3      H-Be-H
      LINOP      b2     0.00000    2    1    3      H-Be-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 13
    nshell = 7
    nprim  = 16
    name = "4-31G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Be    1.183856  2.687589  0.128555
      2    H   -0.591928  1.591928
      3    H   -0.591928  1.591928

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 2 0 0 0 0 1 0 0 ]

  The following keywords in "basis1_beh2scf431gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.17 0.17
  NAO:                        0.01 0.01
  calc:                       0.07 0.07
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.00 0.01
    vector:                   0.05 0.05
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.04 0.03
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.09 0.09
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:46:05 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf431gd2h.qci0000644001335200001440000000326610250460713023154 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
4-31G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf6311gd2h.in0000644001335200001440000000274510250460713023072 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Be     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.300000000000 ]
     H     [     0.000000000000     0.000000000000    -1.300000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf6311gd2h.out0000644001335200001440000002003410250460713023262 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n66
  Start Time: Sun Jan  9 18:47:18 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     1     1
      Maximum orthogonalization residual = 1.78036
      Minimum orthogonalization residual = 0.220063
      docc = [ 2 0 0 0 0 1 0 0 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    3.4600050896

                       565 integrals
      iter     1 energy =  -15.5444771441 delta = 4.81608e-01
                       565 integrals
      iter     2 energy =  -15.5609921596 delta = 5.17665e-02
                       565 integrals
      iter     3 energy =  -15.5612747550 delta = 8.23412e-03
                       565 integrals
      iter     4 energy =  -15.5612780248 delta = 1.04461e-03
                       565 integrals
      iter     5 energy =  -15.5612780338 delta = 5.77150e-05

      HOMO is     1 B1u =  -0.427823
      LUMO is     1 B2u =   0.211050

      total scf energy =  -15.5612780338

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):             7     0     0     0     0     6     3     3
        Maximum orthogonalization residual = 4.01588
        Minimum orthogonalization residual = 0.011541
        The number of electrons in the projected density = 5.99709

  docc = [ 2 0 0 0 0 1 0 0 ]
  nbasis = 19

  Molecular formula H2Be

  MPQC options:
    matrixkit     = 
    filename      = basis1_beh2scf6311gd2h
    restart_file  = basis1_beh2scf6311gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 32663 bytes
  integral cache = 31964297 bytes
  nuclear repulsion energy =    3.4600050896

                 14738 integrals
  iter     1 energy =  -15.7438191829 delta = 9.69377e-02
                 14819 integrals
  iter     2 energy =  -15.7633282916 delta = 1.45880e-02
                 14737 integrals
  iter     3 energy =  -15.7636328152 delta = 2.66062e-03
                 14897 integrals
  iter     4 energy =  -15.7636452851 delta = 7.09093e-04
                 14735 integrals
  iter     5 energy =  -15.7636456005 delta = 1.42805e-04
                 14901 integrals
  iter     6 energy =  -15.7636456016 delta = 5.44595e-06
                 14739 integrals
  iter     7 energy =  -15.7636456016 delta = 1.06315e-06
                 14901 integrals
  iter     8 energy =  -15.7636456016 delta = 8.68952e-08
                 14736 integrals
  iter     9 energy =  -15.7636456016 delta = 1.39513e-08

  HOMO is     1 B1u =  -0.454952
  LUMO is     1 B3u =   0.065221

  total scf energy =  -15.7636456016

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Be   0.0000000000   0.0000000000   0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0103382931
       3   H   0.0000000000   0.0000000000   0.0103382931
Value of the MolecularEnergy:  -15.7636456016


  Gradient of the MolecularEnergy:
      1   -0.0146205543

  Function Parameters:
    value_accuracy    = 3.176635e-10 (1.000000e-08) (computed)
    gradient_accuracy = 3.176635e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Be
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Be [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.3000000000]
         3     H [    0.0000000000     0.0000000000    -1.3000000000]
      }
    )
    Atomic Masses:
        9.01218    1.00783    1.00783

    Bonds:
      STRE       s1     1.30000    1    2         Be-H
      STRE       s2     1.30000    1    3         Be-H
    Bends:
      LINIP      b1     0.00000    2    1    3      H-Be-H
      LINOP      b2     0.00000    2    1    3      H-Be-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 19
    nshell = 10
    nprim  = 21
    name = "6-311G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Be    1.194849  2.677205  0.127946
      2    H   -0.597424  1.597424
      3    H   -0.597424  1.597424

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 2 0 0 0 0 1 0 0 ]

  The following keywords in "basis1_beh2scf6311gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.25 0.25
  NAO:                        0.02 0.01
  calc:                       0.13 0.13
    compute gradient:         0.04 0.04
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.03 0.03
        contribution:         0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.09 0.09
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.07 0.07
        accum:                0.00 0.00
        ao_gmat:              0.01 0.02
          start thread:       0.01 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.02 0.00
        setup:                0.01 0.02
        sum:                  0.00 0.00
        symm:                 0.03 0.02
  input:                      0.10 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sun Jan  9 18:47:19 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf6311gd2h.qci0000644001335200001440000000326710250460713023240 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-311G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf6311gsd2h.in0000644001335200001440000000274610250460713023256 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Be     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.300000000000 ]
     H     [     0.000000000000     0.000000000000    -1.300000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf6311gsd2h.out0000644001335200001440000002006610250460713023452 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n68
  Start Time: Sun Jan  9 18:46:06 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     1     1
      Maximum orthogonalization residual = 1.78036
      Minimum orthogonalization residual = 0.220063
      docc = [ 2 0 0 0 0 1 0 0 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    3.4600050896

                       565 integrals
      iter     1 energy =  -15.5444771441 delta = 4.81608e-01
                       565 integrals
      iter     2 energy =  -15.5609921596 delta = 5.17665e-02
                       565 integrals
      iter     3 energy =  -15.5612747550 delta = 8.23412e-03
                       565 integrals
      iter     4 energy =  -15.5612780248 delta = 1.04461e-03
                       565 integrals
      iter     5 energy =  -15.5612780338 delta = 5.77150e-05

      HOMO is     1 B1u =  -0.427823
      LUMO is     1 B2u =   0.211050

      total scf energy =  -15.5612780338

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):             9     1     1     1     0     6     3     3
        Maximum orthogonalization residual = 4.12406
        Minimum orthogonalization residual = 0.011541
        The number of electrons in the projected density = 5.99716

  docc = [ 2 0 0 0 0 1 0 0 ]
  nbasis = 24

  Molecular formula H2Be

  MPQC options:
    matrixkit     = 
    filename      = basis1_beh2scf6311gsd2h
    restart_file  = basis1_beh2scf6311gsd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 125106 bytes
  integral cache = 31870094 bytes
  nuclear repulsion energy =    3.4600050896

                 38772 integrals
  iter     1 energy =  -15.7448770660 delta = 7.72823e-02
                 38859 integrals
  iter     2 energy =  -15.7677128949 delta = 1.16788e-02
                 38780 integrals
  iter     3 energy =  -15.7682341548 delta = 2.58371e-03
                 39037 integrals
  iter     4 energy =  -15.7682594826 delta = 7.68875e-04
                 38772 integrals
  iter     5 energy =  -15.7682598515 delta = 1.10004e-04
                 39046 integrals
  iter     6 energy =  -15.7682598565 delta = 1.14906e-05
                 38771 integrals
  iter     7 energy =  -15.7682598565 delta = 1.27340e-06
                 39046 integrals
  iter     8 energy =  -15.7682598565 delta = 1.63924e-07
                 39046 integrals
  iter     9 energy =  -15.7682598565 delta = 1.63624e-08

  HOMO is     1 B1u =  -0.453391
  LUMO is     1 B2u =   0.065986

  total scf energy =  -15.7682598565

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Be   0.0000000000   0.0000000000   0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0112362480
       3   H   0.0000000000   0.0000000000   0.0112362480
Value of the MolecularEnergy:  -15.7682598565


  Gradient of the MolecularEnergy:
      1   -0.0158904543

  Function Parameters:
    value_accuracy    = 7.077529e-10 (1.000000e-08) (computed)
    gradient_accuracy = 7.077529e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Be
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Be [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.3000000000]
         3     H [    0.0000000000     0.0000000000    -1.3000000000]
      }
    )
    Atomic Masses:
        9.01218    1.00783    1.00783

    Bonds:
      STRE       s1     1.30000    1    2         Be-H
      STRE       s2     1.30000    1    3         Be-H
    Bends:
      LINIP      b1     0.00000    2    1    3      H-Be-H
      LINOP      b2     0.00000    2    1    3      H-Be-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 24
    nshell = 11
    nprim  = 22
    name = "6-311G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Be    1.209218  2.660491  0.127150  0.003140
      2    H   -0.604609  1.604609
      3    H   -0.604609  1.604609

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 2 0 0 0 0 1 0 0 ]

  The following keywords in "basis1_beh2scf6311gsd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.34 0.34
  NAO:                        0.02 0.02
  calc:                       0.21 0.21
    compute gradient:         0.06 0.06
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.01
      two electron gradient:  0.05 0.04
        contribution:         0.03 0.03
          start thread:       0.03 0.03
          stop thread:        0.00 0.00
        setup:                0.02 0.02
    vector:                   0.15 0.15
      density:                0.01 0.00
      evals:                  0.00 0.01
      extrap:                 0.02 0.01
      fock:                   0.11 0.12
        accum:                0.00 0.00
        ao_gmat:              0.05 0.04
          start thread:       0.05 0.04
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.03
        sum:                  0.00 0.00
        symm:                 0.03 0.04
  input:                      0.11 0.11
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sun Jan  9 18:46:06 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf6311gsd2h.qci0000644001335200001440000000327010250460713023415 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-311G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf6311gssd2h.in0000644001335200001440000000274710250460713023442 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Be     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.300000000000 ]
     H     [     0.000000000000     0.000000000000    -1.300000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf6311gssd2h.out0000644001335200001440000002012010250460713023624 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n67
  Start Time: Sun Jan  9 18:45:52 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311gSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     1     1
      Maximum orthogonalization residual = 1.78036
      Minimum orthogonalization residual = 0.220063
      docc = [ 2 0 0 0 0 1 0 0 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    3.4600050896

                       565 integrals
      iter     1 energy =  -15.5444771441 delta = 4.81608e-01
                       565 integrals
      iter     2 energy =  -15.5609921596 delta = 5.17665e-02
                       565 integrals
      iter     3 energy =  -15.5612747550 delta = 8.23412e-03
                       565 integrals
      iter     4 energy =  -15.5612780248 delta = 1.04461e-03
                       565 integrals
      iter     5 energy =  -15.5612780338 delta = 5.77150e-05

      HOMO is     1 B1u =  -0.427823
      LUMO is     1 B2u =   0.211050

      total scf energy =  -15.5612780338

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):            10     1     2     2     0     7     4     4
        Maximum orthogonalization residual = 4.14911
        Minimum orthogonalization residual = 0.0110424
        The number of electrons in the projected density = 5.99722

  docc = [ 2 0 0 0 0 1 0 0 ]
  nbasis = 30

  Molecular formula H2Be

  MPQC options:
    matrixkit     = 
    filename      = basis1_beh2scf6311gssd2h
    restart_file  = basis1_beh2scf6311gssd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 130299 bytes
  integral cache = 31862261 bytes
  nuclear repulsion energy =    3.4600050896

                 74392 integrals
  iter     1 energy =  -15.7453383883 delta = 6.23456e-02
                 75696 integrals
  iter     2 energy =  -15.7694035693 delta = 1.08405e-02
                 75219 integrals
  iter     3 energy =  -15.7699911651 delta = 2.19033e-03
                 76100 integrals
  iter     4 energy =  -15.7700194940 delta = 6.10179e-04
                 75276 integrals
  iter     5 energy =  -15.7700202102 delta = 1.19397e-04
                 76168 integrals
  iter     6 energy =  -15.7700202151 delta = 1.00147e-05
                 74912 integrals
  iter     7 energy =  -15.7700202151 delta = 1.00419e-06
                 76171 integrals
  iter     8 energy =  -15.7700202151 delta = 1.27876e-07
                 74797 integrals
  iter     9 energy =  -15.7700202151 delta = 1.95766e-08

  HOMO is     1 B1u =  -0.452910
  LUMO is     1 B2u =   0.065728

  total scf energy =  -15.7700202151

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Be   0.0000000000   0.0000000000   0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0106059514
       3   H   0.0000000000   0.0000000000   0.0106059514
Value of the MolecularEnergy:  -15.7700202151


  Gradient of the MolecularEnergy:
      1   -0.0149990804

  Function Parameters:
    value_accuracy    = 7.378318e-10 (1.000000e-08) (computed)
    gradient_accuracy = 7.378318e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Be
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Be [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.3000000000]
         3     H [    0.0000000000     0.0000000000    -1.3000000000]
      }
    )
    Atomic Masses:
        9.01218    1.00783    1.00783

    Bonds:
      STRE       s1     1.30000    1    2         Be-H
      STRE       s2     1.30000    1    3         Be-H
    Bends:
      LINIP      b1     0.00000    2    1    3      H-Be-H
      LINOP      b2     0.00000    2    1    3      H-Be-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 30
    nshell = 13
    nprim  = 24
    name = "6-311G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Be    1.228675  2.660644  0.110283  0.000398
      2    H   -0.614337  1.602221  0.012116
      3    H   -0.614337  1.602221  0.012116

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 2 0 0 0 0 1 0 0 ]

  The following keywords in "basis1_beh2scf6311gssd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.42 0.42
  NAO:                        0.03 0.03
  calc:                       0.28 0.29
    compute gradient:         0.09 0.10
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.07 0.07
        contribution:         0.05 0.06
          start thread:       0.05 0.06
          stop thread:        0.00 0.00
        setup:                0.02 0.02
    vector:                   0.19 0.19
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.17 0.16
        accum:                0.00 0.00
        ao_gmat:              0.08 0.07
          start thread:       0.08 0.07
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.05 0.04
        sum:                  0.00 0.00
        symm:                 0.04 0.04
  input:                      0.11 0.11
    vector:                   0.03 0.02
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:45:52 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf6311gssd2h.qci0000644001335200001440000000327110250460713023601 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-311G**
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf6311ppgssd2h.in0000644001335200001440000000275110250460714023776 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Be     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.300000000000 ]
     H     [     0.000000000000     0.000000000000    -1.300000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf6311ppgssd2h.out0000644001335200001440000002013210250460714024170 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n70
  Start Time: Sun Jan  9 18:47:25 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311PPgSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     1     1
      Maximum orthogonalization residual = 1.78036
      Minimum orthogonalization residual = 0.220063
      docc = [ 2 0 0 0 0 1 0 0 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    3.4600050896

                       565 integrals
      iter     1 energy =  -15.5444771441 delta = 4.81608e-01
                       565 integrals
      iter     2 energy =  -15.5609921596 delta = 5.17665e-02
                       565 integrals
      iter     3 energy =  -15.5612747550 delta = 8.23412e-03
                       565 integrals
      iter     4 energy =  -15.5612780248 delta = 1.04461e-03
                       565 integrals
      iter     5 energy =  -15.5612780338 delta = 5.77150e-05

      HOMO is     1 B1u =  -0.427823
      LUMO is     1 B2u =   0.211050

      total scf energy =  -15.5612780338

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):            12     1     2     2     0     9     5     5
        Maximum orthogonalization residual = 5.84523
        Minimum orthogonalization residual = 0.0029789
        The number of electrons in the projected density = 5.99743

  docc = [ 2 0 0 0 0 1 0 0 ]
  nbasis = 36

  Molecular formula H2Be

  MPQC options:
    matrixkit     = 
    filename      = basis1_beh2scf6311ppgssd2h
    restart_file  = basis1_beh2scf6311ppgssd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 138936 bytes
  integral cache = 31850408 bytes
  nuclear repulsion energy =    3.4600050896

                148757 integrals
  iter     1 energy =  -15.7450338651 delta = 5.18203e-02
                150574 integrals
  iter     2 energy =  -15.7693908651 delta = 8.77050e-03
                150132 integrals
  iter     3 energy =  -15.7699952746 delta = 1.91355e-03
                150887 integrals
  iter     4 energy =  -15.7700287730 delta = 6.91899e-04
                150220 integrals
  iter     5 energy =  -15.7700301488 delta = 2.15189e-04
                150924 integrals
  iter     6 energy =  -15.7700301531 delta = 1.74328e-05
                150927 integrals
  iter     7 energy =  -15.7700301531 delta = 6.35852e-07
                149697 integrals
  iter     8 energy =  -15.7700301531 delta = 1.07757e-07
                150928 integrals
  iter     9 energy =  -15.7700301531 delta = 1.53055e-08

  HOMO is     1 B1u =  -0.452961
  LUMO is     1 B3u =   0.033667

  total scf energy =  -15.7700301531

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Be   0.0000000000   0.0000000000   0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0105867451
       3   H   0.0000000000   0.0000000000   0.0105867451
Value of the MolecularEnergy:  -15.7700301531


  Gradient of the MolecularEnergy:
      1   -0.0149719185

  Function Parameters:
    value_accuracy    = 3.453116e-10 (1.000000e-08) (computed)
    gradient_accuracy = 3.453116e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Be
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Be [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.3000000000]
         3     H [    0.0000000000     0.0000000000    -1.3000000000]
      }
    )
    Atomic Masses:
        9.01218    1.00783    1.00783

    Bonds:
      STRE       s1     1.30000    1    2         Be-H
      STRE       s2     1.30000    1    3         Be-H
    Bends:
      LINIP      b1     0.00000    2    1    3      H-Be-H
      LINOP      b2     0.00000    2    1    3      H-Be-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 36
    nshell = 16
    nprim  = 27
    name = "6-311++G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Be    1.228183  2.661566  0.110231  0.000020
      2    H   -0.614092  1.602256  0.011836
      3    H   -0.614092  1.602256  0.011836

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 2 0 0 0 0 1 0 0 ]

  The following keywords in "basis1_beh2scf6311ppgssd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.57 0.57
  NAO:                        0.03 0.03
  calc:                       0.43 0.43
    compute gradient:         0.15 0.15
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  0.12 0.12
        contribution:         0.10 0.10
          start thread:       0.10 0.10
          stop thread:        0.00 0.00
        setup:                0.02 0.02
    vector:                   0.28 0.28
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.02 0.01
      fock:                   0.26 0.25
        accum:                0.00 0.00
        ao_gmat:              0.14 0.15
          start thread:       0.14 0.15
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.05 0.04
        sum:                  0.00 0.00
        symm:                 0.06 0.05
  input:                      0.11 0.11
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sun Jan  9 18:47:26 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf6311ppgssd2h.qci0000644001335200001440000000327310250460714024144 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-311++G**
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf631gd2h.in0000644001335200001440000000274410250460714023011 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Be     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.300000000000 ]
     H     [     0.000000000000     0.000000000000    -1.300000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf631gd2h.out0000644001335200001440000001767410250460714023222 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n69
  Start Time: Sun Jan  9 18:46:05 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     1     1
      Maximum orthogonalization residual = 1.78036
      Minimum orthogonalization residual = 0.220063
      docc = [ 2 0 0 0 0 1 0 0 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    3.4600050896

                       565 integrals
      iter     1 energy =  -15.5444771441 delta = 4.81608e-01
                       565 integrals
      iter     2 energy =  -15.5609921596 delta = 5.17665e-02
                       565 integrals
      iter     3 energy =  -15.5612747550 delta = 8.23412e-03
                       565 integrals
      iter     4 energy =  -15.5612780248 delta = 1.04461e-03
                       565 integrals
      iter     5 energy =  -15.5612780338 delta = 5.77150e-05

      HOMO is     1 B1u =  -0.427823
      LUMO is     1 B2u =   0.211050

      total scf energy =  -15.5612780338

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):             5     0     0     0     0     4     2     2
        Maximum orthogonalization residual = 3.21777
        Minimum orthogonalization residual = 0.0299279
        The number of electrons in the projected density = 5.99728

  docc = [ 2 0 0 0 0 1 0 0 ]
  nbasis = 13

  Molecular formula H2Be

  MPQC options:
    matrixkit     = 
    filename      = basis1_beh2scf631gd2h
    restart_file  = basis1_beh2scf631gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 26060 bytes
  integral cache = 31972484 bytes
  nuclear repulsion energy =    3.4600050896

                  3986 integrals
  iter     1 energy =  -15.7475294185 delta = 2.34464e-01
                  3993 integrals
  iter     2 energy =  -15.7583676138 delta = 2.15890e-02
                  3991 integrals
  iter     3 energy =  -15.7586360556 delta = 4.15978e-03
                  3994 integrals
  iter     4 energy =  -15.7586412020 delta = 7.84977e-04
                  3987 integrals
  iter     5 energy =  -15.7586412756 delta = 1.05215e-04
                  3994 integrals
  iter     6 energy =  -15.7586412762 delta = 4.59979e-06
                  3986 integrals
  iter     7 energy =  -15.7586412762 delta = 6.87583e-07
                  3994 integrals
  iter     8 energy =  -15.7586412762 delta = 2.47945e-08

  HOMO is     1 B1u =  -0.451516
  LUMO is     1 B3u =   0.090601

  total scf energy =  -15.7586412762

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Be   0.0000000000   0.0000000000   0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0114643533
       3   H   0.0000000000   0.0000000000   0.0114643533
Value of the MolecularEnergy:  -15.7586412762


  Gradient of the MolecularEnergy:
      1   -0.0162130439

  Function Parameters:
    value_accuracy    = 2.786400e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.786400e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Be
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Be [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.3000000000]
         3     H [    0.0000000000     0.0000000000    -1.3000000000]
      }
    )
    Atomic Masses:
        9.01218    1.00783    1.00783

    Bonds:
      STRE       s1     1.30000    1    2         Be-H
      STRE       s2     1.30000    1    3         Be-H
    Bends:
      LINIP      b1     0.00000    2    1    3      H-Be-H
      LINOP      b2     0.00000    2    1    3      H-Be-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 13
    nshell = 7
    nprim  = 18
    name = "6-31G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Be    1.172514  2.695313  0.132173
      2    H   -0.586257  1.586257
      3    H   -0.586257  1.586257

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 2 0 0 0 0 1 0 0 ]

  The following keywords in "basis1_beh2scf631gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.18 0.19
  NAO:                        0.01 0.01
  calc:                       0.08 0.08
    compute gradient:         0.02 0.03
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.02 0.02
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.05 0.06
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.04 0.04
        accum:                0.00 0.00
        ao_gmat:              0.02 0.01
          start thread:       0.02 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.02
  input:                      0.09 0.10
    vector:                   0.03 0.02
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:46:05 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf631gd2h.qci0000644001335200001440000000326610250460714023157 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf631gsd2h.in0000644001335200001440000000274510250460714023175 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Be     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.300000000000 ]
     H     [     0.000000000000     0.000000000000    -1.300000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf631gsd2h.out0000644001335200001440000001772610250460714023403 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n73
  Start Time: Sun Jan  9 18:46:04 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     1     1
      Maximum orthogonalization residual = 1.78036
      Minimum orthogonalization residual = 0.220063
      docc = [ 2 0 0 0 0 1 0 0 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    3.4600050896

                       565 integrals
      iter     1 energy =  -15.5444771441 delta = 4.81608e-01
                       565 integrals
      iter     2 energy =  -15.5609921596 delta = 5.17665e-02
                       565 integrals
      iter     3 energy =  -15.5612747550 delta = 8.23412e-03
                       565 integrals
      iter     4 energy =  -15.5612780248 delta = 1.04461e-03
                       565 integrals
      iter     5 energy =  -15.5612780338 delta = 5.77150e-05

      HOMO is     1 B1u =  -0.427823
      LUMO is     1 B2u =   0.211050

      total scf energy =  -15.5612780338

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):             8     1     1     1     0     4     2     2
        Maximum orthogonalization residual = 4.62633
        Minimum orthogonalization residual = 0.0133051
        The number of electrons in the projected density = 5.99822

  docc = [ 2 0 0 0 0 1 0 0 ]
  nbasis = 19

  Molecular formula H2Be

  MPQC options:
    matrixkit     = 
    filename      = basis1_beh2scf631gsd2h
    restart_file  = basis1_beh2scf631gsd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 118164 bytes
  integral cache = 31878796 bytes
  nuclear repulsion energy =    3.4600050896

                 19105 integrals
  iter     1 energy =  -15.7445144673 delta = 1.68234e-01
                 19107 integrals
  iter     2 energy =  -15.7647631210 delta = 3.61146e-02
                 19107 integrals
  iter     3 energy =  -15.7651810827 delta = 3.29478e-03
                 19106 integrals
  iter     4 energy =  -15.7651936699 delta = 5.28023e-04
                 19108 integrals
  iter     5 energy =  -15.7651942852 delta = 1.48934e-04
                 19106 integrals
  iter     6 energy =  -15.7651942946 delta = 2.27537e-05
                 19108 integrals
  iter     7 energy =  -15.7651942946 delta = 9.69889e-07
                 19108 integrals
  iter     8 energy =  -15.7651942946 delta = 6.52287e-08

  HOMO is     1 B1u =  -0.449262
  LUMO is     1 B3u =   0.092230

  total scf energy =  -15.7651942946

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Be   0.0000000000   0.0000000000  -0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0117167328
       3   H   0.0000000000   0.0000000000   0.0117167328
Value of the MolecularEnergy:  -15.7651942946


  Gradient of the MolecularEnergy:
      1   -0.0165699624

  Function Parameters:
    value_accuracy    = 6.935713e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.935713e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Be
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Be [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.3000000000]
         3     H [    0.0000000000     0.0000000000    -1.3000000000]
      }
    )
    Atomic Masses:
        9.01218    1.00783    1.00783

    Bonds:
      STRE       s1     1.30000    1    2         Be-H
      STRE       s2     1.30000    1    3         Be-H
    Bends:
      LINIP      b1     0.00000    2    1    3      H-Be-H
      LINOP      b2     0.00000    2    1    3      H-Be-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 19
    nshell = 8
    nprim  = 19
    name = "6-31G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Be    1.176209  2.687896  0.131560  0.004334
      2    H   -0.588105  1.588105
      3    H   -0.588105  1.588105

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 2 0 0 0 0 1 0 0 ]

  The following keywords in "basis1_beh2scf631gsd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.25 0.25
  NAO:                        0.02 0.01
  calc:                       0.12 0.12
    compute gradient:         0.04 0.04
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.02 0.03
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.08 0.09
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.02 0.01
      fock:                   0.05 0.06
        accum:                0.00 0.00
        ao_gmat:              0.00 0.02
          start thread:       0.00 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.01 0.02
        sum:                  0.00 0.00
        symm:                 0.03 0.02
  input:                      0.11 0.11
    vector:                   0.02 0.03
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:46:04 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf631gsd2h.qci0000644001335200001440000000326710250460714023343 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf631gssd2h.in0000644001335200001440000000274610250460714023361 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Be     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.300000000000 ]
     H     [     0.000000000000     0.000000000000    -1.300000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf631gssd2h.out0000644001335200001440000001776010250460714023564 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n66
  Start Time: Sun Jan  9 18:47:20 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     1     1
      Maximum orthogonalization residual = 1.78036
      Minimum orthogonalization residual = 0.220063
      docc = [ 2 0 0 0 0 1 0 0 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    3.4600050896

                       565 integrals
      iter     1 energy =  -15.5444771441 delta = 4.81608e-01
                       565 integrals
      iter     2 energy =  -15.5609921596 delta = 5.17665e-02
                       565 integrals
      iter     3 energy =  -15.5612747550 delta = 8.23412e-03
                       565 integrals
      iter     4 energy =  -15.5612780248 delta = 1.04461e-03
                       565 integrals
      iter     5 energy =  -15.5612780338 delta = 5.77150e-05

      HOMO is     1 B1u =  -0.427823
      LUMO is     1 B2u =   0.211050

      total scf energy =  -15.5612780338

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):             9     1     2     2     0     5     3     3
        Maximum orthogonalization residual = 4.67009
        Minimum orthogonalization residual = 0.0131196
        The number of electrons in the projected density = 5.99824

  docc = [ 2 0 0 0 0 1 0 0 ]
  nbasis = 25

  Molecular formula H2Be

  MPQC options:
    matrixkit     = 
    filename      = basis1_beh2scf631gssd2h
    restart_file  = basis1_beh2scf631gssd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 122679 bytes
  integral cache = 31872121 bytes
  nuclear repulsion energy =    3.4600050896

                 38413 integrals
  iter     1 energy =  -15.7447794734 delta = 1.28577e-01
                 40275 integrals
  iter     2 energy =  -15.7657239369 delta = 2.75587e-02
                 40563 integrals
  iter     3 energy =  -15.7661884293 delta = 2.58072e-03
                 39059 integrals
  iter     4 energy =  -15.7662021315 delta = 4.20544e-04
                 40738 integrals
  iter     5 energy =  -15.7662027408 delta = 1.13066e-04
                 39153 integrals
  iter     6 energy =  -15.7662027526 delta = 1.98104e-05
                 40765 integrals
  iter     7 energy =  -15.7662027526 delta = 7.03916e-07
                 40846 integrals
  iter     8 energy =  -15.7662027526 delta = 6.58151e-08

  HOMO is     1 B1u =  -0.449135
  LUMO is     1 B3u =   0.092173

  total scf energy =  -15.7662027526

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Be   0.0000000000   0.0000000000  -0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0113923188
       3   H   0.0000000000   0.0000000000   0.0113923188
Value of the MolecularEnergy:  -15.7662027526


  Gradient of the MolecularEnergy:
      1   -0.0161111717

  Function Parameters:
    value_accuracy    = 5.253641e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.253641e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Be
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Be [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.3000000000]
         3     H [    0.0000000000     0.0000000000    -1.3000000000]
      }
    )
    Atomic Masses:
        9.01218    1.00783    1.00783

    Bonds:
      STRE       s1     1.30000    1    2         Be-H
      STRE       s2     1.30000    1    3         Be-H
    Bends:
      LINIP      b1     0.00000    2    1    3      H-Be-H
      LINOP      b2     0.00000    2    1    3      H-Be-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 25
    nshell = 10
    nprim  = 21
    name = "6-31G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Be    1.186764  2.687066  0.123666  0.002504
      2    H   -0.593382  1.587352  0.006030
      3    H   -0.593382  1.587352  0.006030

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 2 0 0 0 0 1 0 0 ]

  The following keywords in "basis1_beh2scf631gssd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.30 0.30
  NAO:                        0.02 0.02
  calc:                       0.17 0.17
    compute gradient:         0.06 0.06
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.04 0.04
        contribution:         0.03 0.03
          start thread:       0.03 0.03
          stop thread:        0.00 0.00
        setup:                0.01 0.02
    vector:                   0.11 0.11
      density:                0.02 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   0.08 0.08
        accum:                0.00 0.00
        ao_gmat:              0.02 0.03
          start thread:       0.02 0.03
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.02
        sum:                  0.00 0.00
        symm:                 0.03 0.03
  input:                      0.11 0.11
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:47:20 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf631gssd2h.qci0000644001335200001440000000327010250460714023520 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31G**
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf631ppgd2h.in0000644001335200001440000000274610250460714023353 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Be     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.300000000000 ]
     H     [     0.000000000000     0.000000000000    -1.300000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf631ppgd2h.out0000644001335200001440000001771010250460714023551 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n68
  Start Time: Sun Jan  9 18:46:07 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPg.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     1     1
      Maximum orthogonalization residual = 1.78036
      Minimum orthogonalization residual = 0.220063
      docc = [ 2 0 0 0 0 1 0 0 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    3.4600050896

                       565 integrals
      iter     1 energy =  -15.5444771441 delta = 4.81608e-01
                       565 integrals
      iter     2 energy =  -15.5609921596 delta = 5.17665e-02
                       565 integrals
      iter     3 energy =  -15.5612747550 delta = 8.23412e-03
                       565 integrals
      iter     4 energy =  -15.5612780248 delta = 1.04461e-03
                       565 integrals
      iter     5 energy =  -15.5612780338 delta = 5.77150e-05

      HOMO is     1 B1u =  -0.427823
      LUMO is     1 B2u =   0.211050

      total scf energy =  -15.5612780338

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):             7     0     0     0     0     6     3     3
        Maximum orthogonalization residual = 4.91272
        Minimum orthogonalization residual = 0.00877734
        The number of electrons in the projected density = 5.99736

  docc = [ 2 0 0 0 0 1 0 0 ]
  nbasis = 19

  Molecular formula H2Be

  MPQC options:
    matrixkit     = 
    filename      = basis1_beh2scf631ppgd2h
    restart_file  = basis1_beh2scf631ppgd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 32663 bytes
  integral cache = 31964297 bytes
  nuclear repulsion energy =    3.4600050896

                 14872 integrals
  iter     1 energy =  -15.7475306611 delta = 1.62411e-01
                 14901 integrals
  iter     2 energy =  -15.7597279148 delta = 1.90341e-02
                 14900 integrals
  iter     3 energy =  -15.7601671573 delta = 5.72214e-03
                 14902 integrals
  iter     4 energy =  -15.7601855396 delta = 1.85828e-03
                 14902 integrals
  iter     5 energy =  -15.7601856017 delta = 8.87188e-05
                 14902 integrals
  iter     6 energy =  -15.7601856020 delta = 2.65585e-06
                 14901 integrals
  iter     7 energy =  -15.7601856020 delta = 6.08988e-07
                 14902 integrals
  iter     8 energy =  -15.7601856020 delta = 4.48309e-08

  HOMO is     1 B1u =  -0.454237
  LUMO is     1 B2u =   0.034030

  total scf energy =  -15.7601856020

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Be   0.0000000000   0.0000000000   0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0114360143
       3   H   0.0000000000   0.0000000000   0.0114360143
Value of the MolecularEnergy:  -15.7601856020


  Gradient of the MolecularEnergy:
      1   -0.0161729665

  Function Parameters:
    value_accuracy    = 8.218543e-09 (1.000000e-08) (computed)
    gradient_accuracy = 8.218543e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Be
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Be [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.3000000000]
         3     H [    0.0000000000     0.0000000000    -1.3000000000]
      }
    )
    Atomic Masses:
        9.01218    1.00783    1.00783

    Bonds:
      STRE       s1     1.30000    1    2         Be-H
      STRE       s2     1.30000    1    3         Be-H
    Bends:
      LINIP      b1     0.00000    2    1    3      H-Be-H
      LINOP      b2     0.00000    2    1    3      H-Be-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 19
    nshell = 10
    nprim  = 21
    name = "6-31++G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Be    1.198441  2.673442  0.128117
      2    H   -0.599220  1.599220
      3    H   -0.599220  1.599220

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 2 0 0 0 0 1 0 0 ]

  The following keywords in "basis1_beh2scf631ppgd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.24 0.24
  NAO:                        0.02 0.01
  calc:                       0.12 0.12
    compute gradient:         0.04 0.04
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.03 0.03
        contribution:         0.01 0.02
          start thread:       0.01 0.02
          stop thread:        0.00 0.00
        setup:                0.02 0.01
    vector:                   0.08 0.08
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.07 0.06
        accum:                0.00 0.00
        ao_gmat:              0.01 0.02
          start thread:       0.01 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.02 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.10 0.10
    vector:                   0.02 0.02
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:46:07 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf631ppgd2h.qci0000644001335200001440000000327010250460714023512 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31++G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf631ppgsd2h.in0000644001335200001440000000274710250460714023537 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Be     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.300000000000 ]
     H     [     0.000000000000     0.000000000000    -1.300000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf631ppgsd2h.out0000644001335200001440000001774110250460714023740 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n67
  Start Time: Sun Jan  9 18:45:53 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPgS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     1     1
      Maximum orthogonalization residual = 1.78036
      Minimum orthogonalization residual = 0.220063
      docc = [ 2 0 0 0 0 1 0 0 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    3.4600050896

                       565 integrals
      iter     1 energy =  -15.5444771441 delta = 4.81608e-01
                       565 integrals
      iter     2 energy =  -15.5609921596 delta = 5.17665e-02
                       565 integrals
      iter     3 energy =  -15.5612747550 delta = 8.23412e-03
                       565 integrals
      iter     4 energy =  -15.5612780248 delta = 1.04461e-03
                       565 integrals
      iter     5 energy =  -15.5612780338 delta = 5.77150e-05

      HOMO is     1 B1u =  -0.427823
      LUMO is     1 B2u =   0.211050

      total scf energy =  -15.5612780338

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):            10     1     1     1     0     6     3     3
        Maximum orthogonalization residual = 6.04756
        Minimum orthogonalization residual = 0.00877734
        The number of electrons in the projected density = 5.9983

  docc = [ 2 0 0 0 0 1 0 0 ]
  nbasis = 25

  Molecular formula H2Be

  MPQC options:
    matrixkit     = 
    filename      = basis1_beh2scf631ppgsd2h
    restart_file  = basis1_beh2scf631ppgsd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 125106 bytes
  integral cache = 31869694 bytes
  nuclear repulsion energy =    3.4600050896

                 47338 integrals
  iter     1 energy =  -15.7445180440 delta = 1.28706e-01
                 47397 integrals
  iter     2 energy =  -15.7660235836 delta = 2.79675e-02
                 47395 integrals
  iter     3 energy =  -15.7666044127 delta = 4.13012e-03
                 47398 integrals
  iter     4 energy =  -15.7666304901 delta = 1.15607e-03
                 47396 integrals
  iter     5 energy =  -15.7666313247 delta = 2.47058e-04
                 47398 integrals
  iter     6 energy =  -15.7666313275 delta = 1.04027e-05
                 47398 integrals
  iter     7 energy =  -15.7666313275 delta = 7.09671e-07
                 47398 integrals
  iter     8 energy =  -15.7666313275 delta = 5.76964e-08

  HOMO is     1 B1u =  -0.451927
  LUMO is     1 B3u =   0.034445

  total scf energy =  -15.7666313275

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Be   0.0000000000   0.0000000000  -0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0118281772
       3   H   0.0000000000   0.0000000000   0.0118281772
Value of the MolecularEnergy:  -15.7666313275


  Gradient of the MolecularEnergy:
      1   -0.0167275687

  Function Parameters:
    value_accuracy    = 7.633305e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.633305e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Be
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Be [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.3000000000]
         3     H [    0.0000000000     0.0000000000    -1.3000000000]
      }
    )
    Atomic Masses:
        9.01218    1.00783    1.00783

    Bonds:
      STRE       s1     1.30000    1    2         Be-H
      STRE       s2     1.30000    1    3         Be-H
    Bends:
      LINIP      b1     0.00000    2    1    3      H-Be-H
      LINOP      b2     0.00000    2    1    3      H-Be-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 25
    nshell = 11
    nprim  = 22
    name = "6-31++G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Be    1.202307  2.664616  0.127709  0.005369
      2    H   -0.601153  1.601153
      3    H   -0.601153  1.601153

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 2 0 0 0 0 1 0 0 ]

  The following keywords in "basis1_beh2scf631ppgsd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.31 0.32
  NAO:                        0.02 0.02
  calc:                       0.18 0.18
    compute gradient:         0.06 0.06
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.04 0.04
        contribution:         0.03 0.03
          start thread:       0.03 0.03
          stop thread:        0.00 0.00
        setup:                0.01 0.02
    vector:                   0.12 0.12
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.02 0.01
      fock:                   0.09 0.09
        accum:                0.00 0.00
        ao_gmat:              0.03 0.04
          start thread:       0.03 0.03
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.03
        sum:                  0.00 0.00
        symm:                 0.04 0.03
  input:                      0.11 0.12
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sun Jan  9 18:45:54 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf631ppgsd2h.qci0000644001335200001440000000327110250460714023676 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31++G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf631ppgssd2h.in0000644001335200001440000000275010250460714023714 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Be     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.300000000000 ]
     H     [     0.000000000000     0.000000000000    -1.300000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf631ppgssd2h.out0000644001335200001440000001777310250460714024130 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n74
  Start Time: Sun Jan  9 18:46:14 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPgSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     1     1
      Maximum orthogonalization residual = 1.78036
      Minimum orthogonalization residual = 0.220063
      docc = [ 2 0 0 0 0 1 0 0 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    3.4600050896

                       565 integrals
      iter     1 energy =  -15.5444771441 delta = 4.81608e-01
                       565 integrals
      iter     2 energy =  -15.5609921596 delta = 5.17665e-02
                       565 integrals
      iter     3 energy =  -15.5612747550 delta = 8.23412e-03
                       565 integrals
      iter     4 energy =  -15.5612780248 delta = 1.04461e-03
                       565 integrals
      iter     5 energy =  -15.5612780338 delta = 5.77150e-05

      HOMO is     1 B1u =  -0.427823
      LUMO is     1 B2u =   0.211050

      total scf energy =  -15.5612780338

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):            11     1     2     2     0     7     4     4
        Maximum orthogonalization residual = 6.07092
        Minimum orthogonalization residual = 0.00877281
        The number of electrons in the projected density = 5.99831

  docc = [ 2 0 0 0 0 1 0 0 ]
  nbasis = 31

  Molecular formula H2Be

  MPQC options:
    matrixkit     = 
    filename      = basis1_beh2scf631ppgssd2h
    restart_file  = basis1_beh2scf631ppgssd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 130299 bytes
  integral cache = 31861765 bytes
  nuclear repulsion energy =    3.4600050896

                 84337 integrals
  iter     1 energy =  -15.7447600586 delta = 1.04144e-01
                 87708 integrals
  iter     2 energy =  -15.7669429384 delta = 2.26705e-02
                 87050 integrals
  iter     3 energy =  -15.7675753914 delta = 3.40937e-03
                 88729 integrals
  iter     4 energy =  -15.7676034601 delta = 9.60771e-04
                 86735 integrals
  iter     5 energy =  -15.7676043841 delta = 2.11923e-04
                 88810 integrals
  iter     6 energy =  -15.7676043879 delta = 1.11166e-05
                 88810 integrals
  iter     7 energy =  -15.7676043879 delta = 5.58478e-07
                 88891 integrals
  iter     8 energy =  -15.7676043879 delta = 4.79570e-08

  HOMO is     1 B1u =  -0.451780
  LUMO is     1 B2u =   0.034395

  total scf energy =  -15.7676043879

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Be   0.0000000000   0.0000000000   0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0115638625
       3   H   0.0000000000   0.0000000000   0.0115638625
Value of the MolecularEnergy:  -15.7676043879


  Gradient of the MolecularEnergy:
      1   -0.0163537711

  Function Parameters:
    value_accuracy    = 6.798858e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.798858e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Be
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Be [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.3000000000]
         3     H [    0.0000000000     0.0000000000    -1.3000000000]
      }
    )
    Atomic Masses:
        9.01218    1.00783    1.00783

    Bonds:
      STRE       s1     1.30000    1    2         Be-H
      STRE       s2     1.30000    1    3         Be-H
    Bends:
      LINIP      b1     0.00000    2    1    3      H-Be-H
      LINOP      b2     0.00000    2    1    3      H-Be-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 31
    nshell = 13
    nprim  = 24
    name = "6-31++G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Be    1.210840  2.663926  0.122213  0.003021
      2    H   -0.605420  1.600116  0.005304
      3    H   -0.605420  1.600116  0.005304

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 2 0 0 0 0 1 0 0 ]

  The following keywords in "basis1_beh2scf631ppgssd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.39 0.39
  NAO:                        0.03 0.02
  calc:                       0.25 0.25
    compute gradient:         0.09 0.09
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.07 0.07
        contribution:         0.05 0.06
          start thread:       0.05 0.05
          stop thread:        0.00 0.00
        setup:                0.02 0.02
    vector:                   0.16 0.16
      density:                0.01 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.13 0.13
        accum:                0.00 0.00
        ao_gmat:              0.06 0.06
          start thread:       0.06 0.06
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.04 0.03
        sum:                  0.00 0.00
        symm:                 0.03 0.03
  input:                      0.11 0.12
    vector:                   0.03 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:46:15 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scf631ppgssd2h.qci0000644001335200001440000000327210250460714024062 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31++G**
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scfccpv5zd2h.in0000644001335200001440000000274610250460714023545 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Be     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.300000000000 ]
     H     [     0.000000000000     0.000000000000    -1.300000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pV5Z"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scfccpv5zd2h.out0000644001335200001440000002042610250460714023741 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n69
  Start Time: Sun Jan  9 18:46:07 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pv5z.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     1     1
      Maximum orthogonalization residual = 1.78036
      Minimum orthogonalization residual = 0.220063
      docc = [ 2 0 0 0 0 1 0 0 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    3.4600050896

                       565 integrals
      iter     1 energy =  -15.5444771441 delta = 4.81608e-01
                       565 integrals
      iter     2 energy =  -15.5609921596 delta = 5.17665e-02
                       565 integrals
      iter     3 energy =  -15.5612747550 delta = 8.23412e-03
                       565 integrals
      iter     4 energy =  -15.5612780248 delta = 1.04461e-03
                       565 integrals
      iter     5 energy =  -15.5612780338 delta = 5.77150e-05

      HOMO is     1 B1u =  -0.427823
      LUMO is     1 B2u =   0.211050

      total scf energy =  -15.5612780338

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):            42    15    21    21    12    36    27    27
        Maximum orthogonalization residual = 6.45772
        Minimum orthogonalization residual = 6.54764e-05
        The number of electrons in the projected density = 5.99892

  docc = [ 2 0 0 0 0 1 0 0 ]
  nbasis = 201

  Molecular formula H2Be

  MPQC options:
    matrixkit     = 
    filename      = basis1_beh2scfccpv5zd2h
    restart_file  = basis1_beh2scfccpv5zd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 13190075 bytes
  integral cache = 18485109 bytes
  nuclear repulsion energy =    3.4600050896

             102152020 integrals
  iter     1 energy =  -15.7438377767 delta = 1.06051e-02
             100160753 integrals
  iter     2 energy =  -15.7719288355 delta = 7.30140e-03
             100006256 integrals
  iter     3 energy =  -15.7726064555 delta = 8.00355e-04
             104194364 integrals
  iter     4 energy =  -15.7726381005 delta = 1.72230e-04
             100772233 integrals
  iter     5 energy =  -15.7726406443 delta = 6.13115e-05
             105971756 integrals
  iter     6 energy =  -15.7726406862 delta = 1.08164e-05
             108183799 integrals
  iter     7 energy =  -15.7726406865 delta = 3.46874e-07
             100891436 integrals
  iter     8 energy =  -15.7726406865 delta = 6.97484e-08

  HOMO is     1 B1u =  -0.453011
  LUMO is     1 B3u =   0.044921

  total scf energy =  -15.7726406865

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Be   0.0000000000   0.0000000000   0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0099887097
       3   H   0.0000000000   0.0000000000   0.0099887097
Value of the MolecularEnergy:  -15.7726406865


  Gradient of the MolecularEnergy:
      1   -0.0141261688

  Function Parameters:
    value_accuracy    = 5.988110e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.988110e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Be
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Be [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.3000000000]
         3     H [    0.0000000000     0.0000000000    -1.3000000000]
      }
    )
    Atomic Masses:
        9.01218    1.00783    1.00783

    Bonds:
      STRE       s1     1.30000    1    2         Be-H
      STRE       s2     1.30000    1    3         Be-H
    Bends:
      LINIP      b1     0.00000    2    1    3      H-Be-H
      LINOP      b2     0.00000    2    1    3      H-Be-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 201
    nshell = 50
    nprim  = 68
    name = "cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1   Be    1.241240  2.662315  0.090007  0.001211  0.005094  0.000132  0.000000
      2    H   -0.620620  1.598950  0.021353  0.000222  0.000092  0.000002
      3    H   -0.620620  1.598950  0.021353  0.000222  0.000092  0.000002

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 2 0 0 0 0 1 0 0 ]

  The following keywords in "basis1_beh2scfccpv5zd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         411.16 411.18
  NAO:                          1.16   1.15
  calc:                       408.62 408.64
    compute gradient:         142.97 142.97
      nuc rep:                  0.00   0.00
      one electron gradient:    2.00   1.99
      overlap gradient:         0.64   0.64
      two electron gradient:  140.33 140.34
        contribution:         135.77 135.78
          start thread:       135.76 135.76
          stop thread:          0.00   0.00
        setup:                  4.56   4.57
    vector:                   265.65 265.66
      density:                  0.01   0.01
      evals:                    0.02   0.04
      extrap:                   0.06   0.04
      fock:                   265.12 265.13
        accum:                  0.00   0.00
        ao_gmat:              259.84 259.87
          start thread:       259.84 259.87
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.10   0.10
        setup:                  2.38   2.39
        sum:                    0.00   0.00
        symm:                   2.49   2.47
  input:                        1.38   1.39
    vector:                     0.03   0.02
      density:                  0.00   0.00
      evals:                    0.00   0.00
      extrap:                   0.01   0.00
      fock:                     0.01   0.01
        accum:                  0.00   0.00
        ao_gmat:                0.00   0.00
          start thread:         0.00   0.00
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.00   0.00
        setup:                  0.01   0.01
        sum:                    0.00   0.00
        symm:                   0.00   0.01

  End Time: Sun Jan  9 18:52:58 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scfccpv5zd2h.qci0000644001335200001440000000327010250460714023704 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
cc-pV5Z
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scfsto2gd2h.in0000644001335200001440000000274510250460714023370 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Be     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.300000000000 ]
     H     [     0.000000000000     0.000000000000    -1.300000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-2G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scfsto2gd2h.out0000644001335200001440000001740710250460714023572 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n70
  Start Time: Sun Jan  9 18:47:28 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-2g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     1     1
      Maximum orthogonalization residual = 1.78036
      Minimum orthogonalization residual = 0.220063
      docc = [ 2 0 0 0 0 1 0 0 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    3.4600050896

                       565 integrals
      iter     1 energy =  -15.5444771441 delta = 4.81608e-01
                       565 integrals
      iter     2 energy =  -15.5609921596 delta = 5.17665e-02
                       565 integrals
      iter     3 energy =  -15.5612747550 delta = 8.23412e-03
                       565 integrals
      iter     4 energy =  -15.5612780248 delta = 1.04461e-03
                       565 integrals
      iter     5 energy =  -15.5612780338 delta = 5.77150e-05

      HOMO is     1 B1u =  -0.427823
      LUMO is     1 B2u =   0.211050

      total scf energy =  -15.5612780338

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):             3     0     0     0     0     2     1     1
        Maximum orthogonalization residual = 1.78054
        Minimum orthogonalization residual = 0.219888
        The number of electrons in the projected density = 5.98477

  docc = [ 2 0 0 0 0 1 0 0 ]
  nbasis = 7

  Molecular formula H2Be

  MPQC options:
    matrixkit     = 
    filename      = basis1_beh2scfsto2gd2h
    restart_file  = basis1_beh2scfsto2gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 11458 bytes
  integral cache = 31988094 bytes
  nuclear repulsion energy =    3.4600050896

                   565 integrals
  iter     1 energy =  -15.0842171702 delta = 4.84561e-01
                   565 integrals
  iter     2 energy =  -15.0848764215 delta = 7.46282e-03
                   565 integrals
  iter     3 energy =  -15.0848828201 delta = 1.03987e-03
                   565 integrals
  iter     4 energy =  -15.0848828888 delta = 1.59184e-04
                   565 integrals
  iter     5 energy =  -15.0848828888 delta = 1.57543e-06
                   565 integrals
  iter     6 energy =  -15.0848828888 delta = 1.31102e-07

  HOMO is     1 B1u =  -0.419300
  LUMO is     1 B2u =   0.220370

  total scf energy =  -15.0848828888

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Be   0.0000000000   0.0000000000   0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0044653749
       3   H   0.0000000000   0.0000000000   0.0044653749
Value of the MolecularEnergy:  -15.0848828888


  Gradient of the MolecularEnergy:
      1   -0.0063149938

  Function Parameters:
    value_accuracy    = 2.069612e-12 (1.000000e-08) (computed)
    gradient_accuracy = 2.069612e-10 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Be
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Be [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.3000000000]
         3     H [    0.0000000000     0.0000000000    -1.3000000000]
      }
    )
    Atomic Masses:
        9.01218    1.00783    1.00783

    Bonds:
      STRE       s1     1.30000    1    2         Be-H
      STRE       s2     1.30000    1    3         Be-H
    Bends:
      LINIP      b1     0.00000    2    1    3      H-Be-H
      LINOP      b2     0.00000    2    1    3      H-Be-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 7
    nshell = 4
    nprim  = 8
    name = "STO-2G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Be    0.857929  2.946327  0.195743
      2    H   -0.428965  1.428965
      3    H   -0.428965  1.428965

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 2 0 0 0 0 1 0 0 ]

  The following keywords in "basis1_beh2scfsto2gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.12 0.13
  NAO:                        0.01 0.01
  calc:                       0.03 0.03
    compute gradient:         0.00 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.02 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.08 0.09
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:47:28 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scfsto2gd2h.qci0000644001335200001440000000326710250460714023536 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
STO-2G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scfsto3gd2h.in0000644001335200001440000000274510250460714023371 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Be     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.300000000000 ]
     H     [     0.000000000000     0.000000000000    -1.300000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scfsto3gd2h.out0000644001335200001440000001632510250460714023571 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n73
  Start Time: Sun Jan  9 18:46:06 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     1     1
      Maximum orthogonalization residual = 1.78036
      Minimum orthogonalization residual = 0.220063
      docc = [ 2 0 0 0 0 1 0 0 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):             3     0     0     0     0     2     1     1
  Maximum orthogonalization residual = 1.78036
  Minimum orthogonalization residual = 0.220063
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    3.4600050896

                       565 integrals
      iter     1 energy =  -15.5444771441 delta = 4.81608e-01
                       565 integrals
      iter     2 energy =  -15.5609921596 delta = 5.17665e-02
                       565 integrals
      iter     3 energy =  -15.5612747550 delta = 8.23412e-03
                       565 integrals
      iter     4 energy =  -15.5612780248 delta = 1.04461e-03
                       565 integrals
      iter     5 energy =  -15.5612780338 delta = 5.77150e-05

      HOMO is     1 B1u =  -0.427823
      LUMO is     1 B2u =   0.211050

      total scf energy =  -15.5612780338

  docc = [ 2 0 0 0 0 1 0 0 ]
  nbasis = 7

  Molecular formula H2Be

  MPQC options:
    matrixkit     = 
    filename      = basis1_beh2scfsto3gd2h
    restart_file  = basis1_beh2scfsto3gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15938 bytes
  integral cache = 31983614 bytes
  nuclear repulsion energy =    3.4600050896

                   565 integrals
  iter     1 energy =  -15.5612780338 delta = 4.82845e-01
                   565 integrals
  iter     2 energy =  -15.5612780338 delta = 8.03544e-11

  HOMO is     1 B1u =  -0.427823
  LUMO is     1 B2u =   0.211050

  total scf energy =  -15.5612780338

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Be   0.0000000000   0.0000000000   0.0000000000
       2   H   0.0000000000   0.0000000000   0.0041579505
       3   H   0.0000000000   0.0000000000  -0.0041579505
Value of the MolecularEnergy:  -15.5612780338


  Gradient of the MolecularEnergy:
      1    0.0058802299

  Function Parameters:
    value_accuracy    = 8.839712e-12 (1.000000e-08) (computed)
    gradient_accuracy = 8.839712e-10 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Be
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Be [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.3000000000]
         3     H [    0.0000000000     0.0000000000    -1.3000000000]
      }
    )
    Atomic Masses:
        9.01218    1.00783    1.00783

    Bonds:
      STRE       s1     1.30000    1    2         Be-H
      STRE       s2     1.30000    1    3         Be-H
    Bends:
      LINIP      b1     0.00000    2    1    3      H-Be-H
      LINOP      b2     0.00000    2    1    3      H-Be-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 7
    nshell = 4
    nprim  = 12
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Be    0.854093  2.942555  0.203352
      2    H   -0.427046  1.427046
      3    H   -0.427046  1.427046

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 2 0 0 0 0 1 0 0 ]

  The following keywords in "basis1_beh2scfsto3gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.10 0.12
  NAO:                        0.00 0.01
  calc:                       0.03 0.03
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.02 0.01
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.07 0.09
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:46:06 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scfsto3gd2h.qci0000644001335200001440000000326710250460714023537 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
STO-3G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scfsto3gsd2h.in0000644001335200001440000000274610250460714023555 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Be     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.300000000000 ]
     H     [     0.000000000000     0.000000000000    -1.300000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scfsto3gsd2h.out0000644001335200001440000001633210250460714023752 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n75
  Start Time: Sun Jan  9 18:46:22 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-3gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     1     1
      Maximum orthogonalization residual = 1.78036
      Minimum orthogonalization residual = 0.220063
      docc = [ 2 0 0 0 0 1 0 0 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):             3     0     0     0     0     2     1     1
  Maximum orthogonalization residual = 1.78036
  Minimum orthogonalization residual = 0.220063
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    3.4600050896

                       565 integrals
      iter     1 energy =  -15.5444771441 delta = 4.81608e-01
                       565 integrals
      iter     2 energy =  -15.5609921596 delta = 5.17665e-02
                       565 integrals
      iter     3 energy =  -15.5612747550 delta = 8.23412e-03
                       565 integrals
      iter     4 energy =  -15.5612780248 delta = 1.04461e-03
                       565 integrals
      iter     5 energy =  -15.5612780338 delta = 5.77150e-05

      HOMO is     1 B1u =  -0.427823
      LUMO is     1 B2u =   0.211050

      total scf energy =  -15.5612780338

  docc = [ 2 0 0 0 0 1 0 0 ]
  nbasis = 7

  Molecular formula H2Be

  MPQC options:
    matrixkit     = 
    filename      = basis1_beh2scfsto3gsd2h
    restart_file  = basis1_beh2scfsto3gsd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15938 bytes
  integral cache = 31983614 bytes
  nuclear repulsion energy =    3.4600050896

                   565 integrals
  iter     1 energy =  -15.5612780338 delta = 4.82845e-01
                   565 integrals
  iter     2 energy =  -15.5612780338 delta = 8.03544e-11

  HOMO is     1 B1u =  -0.427823
  LUMO is     1 B2u =   0.211050

  total scf energy =  -15.5612780338

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Be   0.0000000000   0.0000000000   0.0000000000
       2   H   0.0000000000   0.0000000000   0.0041579505
       3   H   0.0000000000   0.0000000000  -0.0041579505
Value of the MolecularEnergy:  -15.5612780338


  Gradient of the MolecularEnergy:
      1    0.0058802299

  Function Parameters:
    value_accuracy    = 8.839712e-12 (1.000000e-08) (computed)
    gradient_accuracy = 8.839712e-10 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Be
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Be [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.3000000000]
         3     H [    0.0000000000     0.0000000000    -1.3000000000]
      }
    )
    Atomic Masses:
        9.01218    1.00783    1.00783

    Bonds:
      STRE       s1     1.30000    1    2         Be-H
      STRE       s2     1.30000    1    3         Be-H
    Bends:
      LINIP      b1     0.00000    2    1    3      H-Be-H
      LINOP      b2     0.00000    2    1    3      H-Be-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 7
    nshell = 4
    nprim  = 12
    name = "STO-3G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Be    0.854093  2.942555  0.203352
      2    H   -0.427046  1.427046
      3    H   -0.427046  1.427046

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 2 0 0 0 0 1 0 0 ]

  The following keywords in "basis1_beh2scfsto3gsd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.11 0.13
  NAO:                        0.01 0.01
  calc:                       0.02 0.03
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00
  input:                      0.08 0.10
    vector:                   0.03 0.02
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:46:22 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scfsto3gsd2h.qci0000644001335200001440000000327010250460714023714 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
STO-3G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scfsto6gd2h.in0000644001335200001440000000274510250460714023374 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Be     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.300000000000 ]
     H     [     0.000000000000     0.000000000000    -1.300000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-6G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scfsto6gd2h.out0000644001335200001440000001725410250460714023576 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n66
  Start Time: Sun Jan  9 18:47:21 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-6g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     1     1
      Maximum orthogonalization residual = 1.78036
      Minimum orthogonalization residual = 0.220063
      docc = [ 2 0 0 0 0 1 0 0 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    3.4600050896

                       565 integrals
      iter     1 energy =  -15.5444771441 delta = 4.81608e-01
                       565 integrals
      iter     2 energy =  -15.5609921596 delta = 5.17665e-02
                       565 integrals
      iter     3 energy =  -15.5612747550 delta = 8.23412e-03
                       565 integrals
      iter     4 energy =  -15.5612780248 delta = 1.04461e-03
                       565 integrals
      iter     5 energy =  -15.5612780338 delta = 5.77150e-05

      HOMO is     1 B1u =  -0.427823
      LUMO is     1 B2u =   0.211050

      total scf energy =  -15.5612780338

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):             3     0     0     0     0     2     1     1
        Maximum orthogonalization residual = 1.78217
        Minimum orthogonalization residual = 0.219664
        The number of electrons in the projected density = 5.9983

  docc = [ 2 0 0 0 0 1 0 0 ]
  nbasis = 7

  Molecular formula H2Be

  MPQC options:
    matrixkit     = 
    filename      = basis1_beh2scfsto6gd2h
    restart_file  = basis1_beh2scfsto6gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 40130 bytes
  integral cache = 31959422 bytes
  nuclear repulsion energy =    3.4600050896

                   565 integrals
  iter     1 energy =  -15.7256942138 delta = 4.83052e-01
                   565 integrals
  iter     2 energy =  -15.7258062865 delta = 3.43107e-03
                   565 integrals
  iter     3 energy =  -15.7258077809 delta = 5.25281e-04
                   565 integrals
  iter     4 energy =  -15.7258078006 delta = 8.56688e-05
                   565 integrals
  iter     5 energy =  -15.7258078006 delta = 7.14881e-07

  HOMO is     1 B1u =  -0.430886
  LUMO is     1 B2u =   0.207634

  total scf energy =  -15.7258078006

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Be   0.0000000000   0.0000000000  -0.0000000000
       2   H   0.0000000000   0.0000000000   0.0069275093
       3   H   0.0000000000   0.0000000000  -0.0069275093
Value of the MolecularEnergy:  -15.7258078006


  Gradient of the MolecularEnergy:
      1    0.0097969776

  Function Parameters:
    value_accuracy    = 7.568115e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.568115e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Be
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Be [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.3000000000]
         3     H [    0.0000000000     0.0000000000    -1.3000000000]
      }
    )
    Atomic Masses:
        9.01218    1.00783    1.00783

    Bonds:
      STRE       s1     1.30000    1    2         Be-H
      STRE       s2     1.30000    1    3         Be-H
    Bends:
      LINIP      b1     0.00000    2    1    3      H-Be-H
      LINOP      b2     0.00000    2    1    3      H-Be-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 7
    nshell = 4
    nprim  = 24
    name = "STO-6G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Be    0.871949  2.926904  0.201147
      2    H   -0.435974  1.435974
      3    H   -0.435974  1.435974

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 2 0 0 0 0 1 0 0 ]

  The following keywords in "basis1_beh2scfsto6gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.26 0.28
  NAO:                        0.01 0.01
  calc:                       0.15 0.15
    compute gradient:         0.09 0.09
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.08 0.08
        contribution:         0.03 0.03
          start thread:       0.03 0.03
          stop thread:        0.00 0.00
        setup:                0.05 0.05
    vector:                   0.06 0.06
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.04 0.04
        accum:                0.00 0.00
        ao_gmat:              0.04 0.03
          start thread:       0.04 0.03
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.10 0.11
    vector:                   0.03 0.02
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:47:22 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_beh2scfsto6gd2h.qci0000644001335200001440000000326710250460714023542 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
STO-6G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf321gc2v.in0000644001335200001440000000271410250460714022570 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     B     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.230000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 0 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 0 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf321gc2v.out0000644001335200001440000001730010250460714022766 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n68
  Start Time: Sun Jan  9 18:46:09 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 0 ]
  nbasis = 11

  Molecular formula HB

  MPQC options:
    matrixkit     = 
    filename      = basis1_bhscf321gc2v
    restart_file  = basis1_bhscf321gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 12423 bytes
  integral cache = 31986521 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.70493
      Minimum orthogonalization residual = 0.329033
      nuclear repulsion energy =    2.1511270285

                       510 integrals
      iter     1 energy =  -24.6609662633 delta = 6.84780e-01
                       510 integrals
      iter     2 energy =  -24.7471567876 delta = 1.73042e-01
                       510 integrals
      iter     3 energy =  -24.7526977429 delta = 5.60758e-02
                       510 integrals
      iter     4 energy =  -24.7528249228 delta = 7.71668e-03
                       510 integrals
      iter     5 energy =  -24.7528265558 delta = 9.69742e-04
                       510 integrals
      iter     6 energy =  -24.7528265559 delta = 1.02427e-05

      HOMO is     3  A1 =  -0.246498
      LUMO is     1  B1 =   0.269965

      total scf energy =  -24.7528265559

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):             7     0     2     2
        Maximum orthogonalization residual = 2.88187
        Minimum orthogonalization residual = 0.0571715
        The number of electrons in the projected density = 5.98933

  nuclear repulsion energy =    2.1511270285

                  3477 integrals
  iter     1 energy =  -24.8837883722 delta = 3.03253e-01
                  3477 integrals
  iter     2 energy =  -24.9741199740 delta = 1.10035e-01
                  3477 integrals
  iter     3 energy =  -24.9766411390 delta = 1.26125e-02
                  3477 integrals
  iter     4 energy =  -24.9767998438 delta = 3.48154e-03
                  3477 integrals
  iter     5 energy =  -24.9768022948 delta = 5.23810e-04
                  3477 integrals
  iter     6 energy =  -24.9768022969 delta = 2.48764e-05
                  3477 integrals
  iter     7 energy =  -24.9768022970 delta = 3.28362e-06
                  3477 integrals
  iter     8 energy =  -24.9768022970 delta = 3.63902e-07
                  3477 integrals
  iter     9 energy =  -24.9768022970 delta = 6.40041e-08

  HOMO is     3  A1 =  -0.339382
  LUMO is     1  B1 =   0.069553

  total scf energy =  -24.9768022970

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   B   0.0000000000   0.0000000000  -0.0005344991
       2   H   0.0000000000   0.0000000000   0.0005344991
Value of the MolecularEnergy:  -24.9768022970


  Gradient of the MolecularEnergy:
      1    0.0005344991

  Function Parameters:
    value_accuracy    = 7.541939e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.541939e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HB
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     B [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.2300000000]
      }
    )
    Atomic Masses:
       11.00931    1.00783

    Bonds:
      STRE       s1     1.23000    1    2         B-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 11
    nshell = 5
    nprim  = 9
    name = "3-21G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    B    0.376955  3.816407  0.806637
      2    H   -0.376955  1.376955

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 3 0 0 0 ]

  The following keywords in "basis1_bhscf321gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.12 0.13
  NAO:                        0.00 0.01
  calc:                       0.07 0.07
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.00
    vector:                   0.06 0.06
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.01 0.00
        extrap:               0.01 0.00
        fock:                 0.00 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.00
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.05 0.05

  End Time: Sun Jan  9 18:46:09 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf321gc2v.qci0000644001335200001440000000324510250460714022736 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,0
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
3-21G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf321gsc2v.in0000644001335200001440000000271510250460714022754 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     B     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.230000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 0 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 0 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf321gsc2v.out0000644001335200001440000001730510250460714023156 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n67
  Start Time: Sun Jan  9 18:45:55 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 0 ]
  nbasis = 11

  Molecular formula HB

  MPQC options:
    matrixkit     = 
    filename      = basis1_bhscf321gsc2v
    restart_file  = basis1_bhscf321gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 12423 bytes
  integral cache = 31986521 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.70493
      Minimum orthogonalization residual = 0.329033
      nuclear repulsion energy =    2.1511270285

                       510 integrals
      iter     1 energy =  -24.6609662633 delta = 6.84780e-01
                       510 integrals
      iter     2 energy =  -24.7471567876 delta = 1.73042e-01
                       510 integrals
      iter     3 energy =  -24.7526977429 delta = 5.60758e-02
                       510 integrals
      iter     4 energy =  -24.7528249228 delta = 7.71668e-03
                       510 integrals
      iter     5 energy =  -24.7528265558 delta = 9.69742e-04
                       510 integrals
      iter     6 energy =  -24.7528265559 delta = 1.02427e-05

      HOMO is     3  A1 =  -0.246498
      LUMO is     1  B1 =   0.269965

      total scf energy =  -24.7528265559

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):             7     0     2     2
        Maximum orthogonalization residual = 2.88187
        Minimum orthogonalization residual = 0.0571715
        The number of electrons in the projected density = 5.98933

  nuclear repulsion energy =    2.1511270285

                  3477 integrals
  iter     1 energy =  -24.8837883722 delta = 3.03253e-01
                  3477 integrals
  iter     2 energy =  -24.9741199740 delta = 1.10035e-01
                  3477 integrals
  iter     3 energy =  -24.9766411390 delta = 1.26125e-02
                  3477 integrals
  iter     4 energy =  -24.9767998438 delta = 3.48154e-03
                  3477 integrals
  iter     5 energy =  -24.9768022948 delta = 5.23810e-04
                  3477 integrals
  iter     6 energy =  -24.9768022969 delta = 2.48764e-05
                  3477 integrals
  iter     7 energy =  -24.9768022970 delta = 3.28362e-06
                  3477 integrals
  iter     8 energy =  -24.9768022970 delta = 3.63902e-07
                  3477 integrals
  iter     9 energy =  -24.9768022970 delta = 6.40041e-08

  HOMO is     3  A1 =  -0.339382
  LUMO is     1  B1 =   0.069553

  total scf energy =  -24.9768022970

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   B   0.0000000000   0.0000000000  -0.0005344991
       2   H   0.0000000000   0.0000000000   0.0005344991
Value of the MolecularEnergy:  -24.9768022970


  Gradient of the MolecularEnergy:
      1    0.0005344991

  Function Parameters:
    value_accuracy    = 7.541939e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.541939e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HB
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     B [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.2300000000]
      }
    )
    Atomic Masses:
       11.00931    1.00783

    Bonds:
      STRE       s1     1.23000    1    2         B-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 11
    nshell = 5
    nprim  = 9
    name = "3-21G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    B    0.376955  3.816407  0.806637
      2    H   -0.376955  1.376955

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 3 0 0 0 ]

  The following keywords in "basis1_bhscf321gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.11 0.12
  NAO:                        0.00 0.01
  calc:                       0.06 0.07
    compute gradient:         0.00 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.06 0.06
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.03 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.01 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.00
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.01 0.00
  input:                      0.04 0.05

  End Time: Sun Jan  9 18:45:55 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf321gsc2v.qci0000644001335200001440000000324610250460714023122 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,0
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
3-21G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf321ppgc2v.in0000644001335200001440000000271610250460714023132 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     B     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.230000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21++G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 0 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 0 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf321ppgc2v.out0000644001335200001440000001760210250460714023333 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n76
  Start Time: Sun Jan  9 18:46:08 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21PPg.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 0 ]
  nbasis = 16

  Molecular formula HB

  MPQC options:
    matrixkit     = 
    filename      = basis1_bhscf321ppgc2v
    restart_file  = basis1_bhscf321ppgc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 14692 bytes
  integral cache = 31983132 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.70493
      Minimum orthogonalization residual = 0.329033
      nuclear repulsion energy =    2.1511270285

                       510 integrals
      iter     1 energy =  -24.6609662633 delta = 6.84780e-01
                       510 integrals
      iter     2 energy =  -24.7471567876 delta = 1.73042e-01
                       510 integrals
      iter     3 energy =  -24.7526977429 delta = 5.60758e-02
                       510 integrals
      iter     4 energy =  -24.7528249228 delta = 7.71668e-03
                       510 integrals
      iter     5 energy =  -24.7528265558 delta = 9.69742e-04
                       510 integrals
      iter     6 energy =  -24.7528265559 delta = 1.02427e-05

      HOMO is     3  A1 =  -0.246498
      LUMO is     1  B1 =   0.269965

      total scf energy =  -24.7528265559

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):            10     0     3     3
        Maximum orthogonalization residual = 3.89088
        Minimum orthogonalization residual = 0.00435643
        The number of electrons in the projected density = 5.99219

  nuclear repulsion energy =    2.1511270285

                 12727 integrals
  iter     1 energy =  -24.8901849131 delta = 2.14777e-01
                 12727 integrals
  iter     2 energy =  -24.9766073726 delta = 6.96708e-02
                 12727 integrals
  iter     3 energy =  -24.9798231629 delta = 1.20293e-02
                 12727 integrals
  iter     4 energy =  -24.9801893397 delta = 5.60002e-03
                 12727 integrals
  iter     5 energy =  -24.9802144298 delta = 1.65413e-03
                 12727 integrals
  iter     6 energy =  -24.9802152023 delta = 2.85974e-04
                 12727 integrals
  iter     7 energy =  -24.9802152128 delta = 2.61774e-05
                 12727 integrals
  iter     8 energy =  -24.9802152132 delta = 4.31153e-06
                 12727 integrals
  iter     9 energy =  -24.9802152132 delta = 8.72073e-07
                 12727 integrals
  iter    10 energy =  -24.9802152132 delta = 1.22943e-07
                 12727 integrals
  iter    11 energy =  -24.9802152132 delta = 1.10921e-08

  HOMO is     3  A1 =  -0.344794
  LUMO is     1  B2 =   0.028251

  total scf energy =  -24.9802152132

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   B   0.0000000000   0.0000000000  -0.0022028756
       2   H   0.0000000000   0.0000000000   0.0022028756
Value of the MolecularEnergy:  -24.9802152132


  Gradient of the MolecularEnergy:
      1    0.0022028756

  Function Parameters:
    value_accuracy    = 2.175561e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.175561e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HB
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     B [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.2300000000]
      }
    )
    Atomic Masses:
       11.00931    1.00783

    Bonds:
      STRE       s1     1.23000    1    2         B-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 16
    nshell = 7
    nprim  = 11
    name = "3-21++G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    B    0.383512  3.818959  0.797529
      2    H   -0.383512  1.383512

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 3 0 0 0 ]

  The following keywords in "basis1_bhscf321ppgc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.15 0.18
  NAO:                        0.01 0.01
  calc:                       0.09 0.10
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.00
    vector:                   0.08 0.08
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.04 0.04
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.01 0.00
        fock:                 0.00 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.00
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.05 0.08

  End Time: Sun Jan  9 18:46:08 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf321ppgc2v.qci0000644001335200001440000000324710250460714023300 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,0
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
3-21++G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf321ppgsc2v.in0000644001335200001440000000271710250460714023316 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     B     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.230000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21++G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 0 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 0 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf321ppgsc2v.out0000644001335200001440000001760710250460714023523 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n70
  Start Time: Sun Jan  9 18:47:29 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21PPgS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 0 ]
  nbasis = 16

  Molecular formula HB

  MPQC options:
    matrixkit     = 
    filename      = basis1_bhscf321ppgsc2v
    restart_file  = basis1_bhscf321ppgsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 14692 bytes
  integral cache = 31983132 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.70493
      Minimum orthogonalization residual = 0.329033
      nuclear repulsion energy =    2.1511270285

                       510 integrals
      iter     1 energy =  -24.6609662633 delta = 6.84780e-01
                       510 integrals
      iter     2 energy =  -24.7471567876 delta = 1.73042e-01
                       510 integrals
      iter     3 energy =  -24.7526977429 delta = 5.60758e-02
                       510 integrals
      iter     4 energy =  -24.7528249228 delta = 7.71668e-03
                       510 integrals
      iter     5 energy =  -24.7528265558 delta = 9.69742e-04
                       510 integrals
      iter     6 energy =  -24.7528265559 delta = 1.02427e-05

      HOMO is     3  A1 =  -0.246498
      LUMO is     1  B1 =   0.269965

      total scf energy =  -24.7528265559

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):            10     0     3     3
        Maximum orthogonalization residual = 3.89088
        Minimum orthogonalization residual = 0.00435643
        The number of electrons in the projected density = 5.99219

  nuclear repulsion energy =    2.1511270285

                 12727 integrals
  iter     1 energy =  -24.8901849131 delta = 2.14777e-01
                 12727 integrals
  iter     2 energy =  -24.9766073726 delta = 6.96708e-02
                 12727 integrals
  iter     3 energy =  -24.9798231629 delta = 1.20293e-02
                 12727 integrals
  iter     4 energy =  -24.9801893397 delta = 5.60002e-03
                 12727 integrals
  iter     5 energy =  -24.9802144298 delta = 1.65413e-03
                 12727 integrals
  iter     6 energy =  -24.9802152023 delta = 2.85974e-04
                 12727 integrals
  iter     7 energy =  -24.9802152128 delta = 2.61774e-05
                 12727 integrals
  iter     8 energy =  -24.9802152132 delta = 4.31153e-06
                 12727 integrals
  iter     9 energy =  -24.9802152132 delta = 8.72073e-07
                 12727 integrals
  iter    10 energy =  -24.9802152132 delta = 1.22943e-07
                 12727 integrals
  iter    11 energy =  -24.9802152132 delta = 1.10921e-08

  HOMO is     3  A1 =  -0.344794
  LUMO is     1  B2 =   0.028251

  total scf energy =  -24.9802152132

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   B   0.0000000000   0.0000000000  -0.0022028756
       2   H   0.0000000000   0.0000000000   0.0022028756
Value of the MolecularEnergy:  -24.9802152132


  Gradient of the MolecularEnergy:
      1    0.0022028756

  Function Parameters:
    value_accuracy    = 2.175561e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.175561e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HB
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     B [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.2300000000]
      }
    )
    Atomic Masses:
       11.00931    1.00783

    Bonds:
      STRE       s1     1.23000    1    2         B-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 16
    nshell = 7
    nprim  = 11
    name = "3-21++G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    B    0.383512  3.818959  0.797529
      2    H   -0.383512  1.383512

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 3 0 0 0 ]

  The following keywords in "basis1_bhscf321ppgsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.15 0.16
  NAO:                        0.01 0.01
  calc:                       0.10 0.10
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.09 0.08
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.01
      fock:                   0.03 0.04
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.02 0.01
          accum:              0.00 0.00
          ao_gmat:            0.01 0.00
            start thread:     0.01 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.01 0.00
  input:                      0.04 0.05

  End Time: Sun Jan  9 18:47:30 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf321ppgsc2v.qci0000644001335200001440000000325010250460714023455 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,0
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
3-21++G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf431gc2v.in0000644001335200001440000000271410250460714022572 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     B     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.230000000000 ]
  }
)
% basis set specification
basis: (
  name = "4-31G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 0 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 0 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf431gc2v.out0000644001335200001440000001730110250460714022771 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n74
  Start Time: Sun Jan  9 18:46:16 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/4-31g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 0 ]
  nbasis = 11

  Molecular formula HB

  MPQC options:
    matrixkit     = 
    filename      = basis1_bhscf431gc2v
    restart_file  = basis1_bhscf431gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15951 bytes
  integral cache = 31982993 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.70493
      Minimum orthogonalization residual = 0.329033
      nuclear repulsion energy =    2.1511270285

                       510 integrals
      iter     1 energy =  -24.6609662633 delta = 6.84780e-01
                       510 integrals
      iter     2 energy =  -24.7471567876 delta = 1.73042e-01
                       510 integrals
      iter     3 energy =  -24.7526977429 delta = 5.60758e-02
                       510 integrals
      iter     4 energy =  -24.7528249228 delta = 7.71668e-03
                       510 integrals
      iter     5 energy =  -24.7528265558 delta = 9.69742e-04
                       510 integrals
      iter     6 energy =  -24.7528265559 delta = 1.02427e-05

      HOMO is     3  A1 =  -0.246498
      LUMO is     1  B1 =   0.269965

      total scf energy =  -24.7528265559

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):             7     0     2     2
        Maximum orthogonalization residual = 2.97446
        Minimum orthogonalization residual = 0.0494869
        The number of electrons in the projected density = 5.99709

  nuclear repulsion energy =    2.1511270285

                  3477 integrals
  iter     1 energy =  -25.0103765728 delta = 3.01558e-01
                  3477 integrals
  iter     2 energy =  -25.0748116985 delta = 1.04969e-01
                  3477 integrals
  iter     3 energy =  -25.0767698414 delta = 1.38431e-02
                  3477 integrals
  iter     4 energy =  -25.0768915191 delta = 3.30873e-03
                  3477 integrals
  iter     5 energy =  -25.0768935842 delta = 4.87701e-04
                  3477 integrals
  iter     6 energy =  -25.0768935865 delta = 2.87880e-05
                  3477 integrals
  iter     7 energy =  -25.0768935865 delta = 2.67989e-06
                  3477 integrals
  iter     8 energy =  -25.0768935865 delta = 6.84127e-08
                  3477 integrals
  iter     9 energy =  -25.0768935865 delta = 2.38896e-08

  HOMO is     3  A1 =  -0.328457
  LUMO is     1  B2 =   0.091904

  total scf energy =  -25.0768935865

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   B   0.0000000000   0.0000000000   0.0017504334
       2   H   0.0000000000   0.0000000000  -0.0017504334
Value of the MolecularEnergy:  -25.0768935865


  Gradient of the MolecularEnergy:
      1   -0.0017504334

  Function Parameters:
    value_accuracy    = 5.543039e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.543039e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HB
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     B [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.2300000000]
      }
    )
    Atomic Masses:
       11.00931    1.00783

    Bonds:
      STRE       s1     1.23000    1    2         B-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 11
    nshell = 5
    nprim  = 12
    name = "4-31G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    B    0.355353  3.811121  0.833526
      2    H   -0.355353  1.355353

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 3 0 0 0 ]

  The following keywords in "basis1_bhscf431gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.12 0.13
  NAO:                        0.01 0.01
  calc:                       0.07 0.07
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.00
    vector:                   0.06 0.06
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.03 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.01 0.00
        fock:                 0.00 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.00
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.04 0.05

  End Time: Sun Jan  9 18:46:16 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf431gc2v.qci0000644001335200001440000000324510250460714022740 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,0
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
4-31G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf6311gc2v.in0000644001335200001440000000271510250460714022656 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     B     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.230000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 0 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 0 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf6311gc2v.out0000644001335200001440000001744110250460714023061 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n77
  Start Time: Sun Jan  9 18:46:07 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 0 ]
  nbasis = 16

  Molecular formula HB

  MPQC options:
    matrixkit     = 
    filename      = basis1_bhscf6311gc2v
    restart_file  = basis1_bhscf6311gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 22252 bytes
  integral cache = 31975572 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.70493
      Minimum orthogonalization residual = 0.329033
      nuclear repulsion energy =    2.1511270285

                       510 integrals
      iter     1 energy =  -24.6609662633 delta = 6.84780e-01
                       510 integrals
      iter     2 energy =  -24.7471567876 delta = 1.73042e-01
                       510 integrals
      iter     3 energy =  -24.7526977429 delta = 5.60758e-02
                       510 integrals
      iter     4 energy =  -24.7528249228 delta = 7.71668e-03
                       510 integrals
      iter     5 energy =  -24.7528265558 delta = 9.69742e-04
                       510 integrals
      iter     6 energy =  -24.7528265559 delta = 1.02427e-05

      HOMO is     3  A1 =  -0.246498
      LUMO is     1  B1 =   0.269965

      total scf energy =  -24.7528265559

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):            10     0     3     3
        Maximum orthogonalization residual = 3.76305
        Minimum orthogonalization residual = 0.0242804
        The number of electrons in the projected density = 5.99593

  nuclear repulsion energy =    2.1511270285

                 12727 integrals
  iter     1 energy =  -25.0374875047 delta = 1.60075e-01
                 12727 integrals
  iter     2 energy =  -25.1148297658 delta = 7.52579e-02
                 12726 integrals
  iter     3 energy =  -25.1180008515 delta = 1.16163e-02
                 12727 integrals
  iter     4 energy =  -25.1183944352 delta = 4.78311e-03
                 12726 integrals
  iter     5 energy =  -25.1184026399 delta = 6.46274e-04
                 12727 integrals
  iter     6 energy =  -25.1184029187 delta = 1.70330e-04
                 12726 integrals
  iter     7 energy =  -25.1184029235 delta = 1.92442e-05
                 12727 integrals
  iter     8 energy =  -25.1184029237 delta = 2.84184e-06
                 12726 integrals
  iter     9 energy =  -25.1184029237 delta = 3.42181e-07
                 12727 integrals
  iter    10 energy =  -25.1184029237 delta = 5.71298e-08

  HOMO is     3  A1 =  -0.342666
  LUMO is     1  B1 =   0.056985

  total scf energy =  -25.1184029237

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   B   0.0000000000   0.0000000000  -0.0013894099
       2   H   0.0000000000   0.0000000000   0.0013894099
Value of the MolecularEnergy:  -25.1184029237


  Gradient of the MolecularEnergy:
      1    0.0013894099

  Function Parameters:
    value_accuracy    = 5.527589e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.527589e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HB
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     B [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.2300000000]
      }
    )
    Atomic Masses:
       11.00931    1.00783

    Bonds:
      STRE       s1     1.23000    1    2         B-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 16
    nshell = 7
    nprim  = 16
    name = "6-311G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    B    0.373673  3.814713  0.811614
      2    H   -0.373673  1.373673

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 3 0 0 0 ]

  The following keywords in "basis1_bhscf6311gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.16 0.19
  NAO:                        0.01 0.01
  calc:                       0.11 0.11
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.02 0.02
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.09 0.09
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.03 0.04
        accum:                0.00 0.00
        ao_gmat:              0.02 0.01
          start thread:       0.02 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.02 0.01
          accum:              0.00 0.00
          ao_gmat:            0.01 0.00
            start thread:     0.01 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.01 0.00
  input:                      0.04 0.07

  End Time: Sun Jan  9 18:46:07 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf6311gc2v.qci0000644001335200001440000000324610250460714023024 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,0
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-311G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf6311gsc2v.in0000644001335200001440000000271610250460714023042 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     B     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.230000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 0 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 0 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf6311gsc2v.out0000644001335200001440000001747310250460714023251 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n68
  Start Time: Sun Jan  9 18:46:11 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 0 ]
  nbasis = 21

  Molecular formula HB

  MPQC options:
    matrixkit     = 
    filename      = basis1_bhscf6311gsc2v
    restart_file  = basis1_bhscf6311gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 114132 bytes
  integral cache = 31882172 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.70493
      Minimum orthogonalization residual = 0.329033
      nuclear repulsion energy =    2.1511270285

                       510 integrals
      iter     1 energy =  -24.6609662633 delta = 6.84780e-01
                       510 integrals
      iter     2 energy =  -24.7471567876 delta = 1.73042e-01
                       510 integrals
      iter     3 energy =  -24.7526977429 delta = 5.60758e-02
                       510 integrals
      iter     4 energy =  -24.7528249228 delta = 7.71668e-03
                       510 integrals
      iter     5 energy =  -24.7528265558 delta = 9.69742e-04
                       510 integrals
      iter     6 energy =  -24.7528265559 delta = 1.02427e-05

      HOMO is     3  A1 =  -0.246498
      LUMO is     1  B1 =   0.269965

      total scf energy =  -24.7528265559

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):            12     1     4     4
        Maximum orthogonalization residual = 3.80916
        Minimum orthogonalization residual = 0.0242424
        The number of electrons in the projected density = 5.99594

  nuclear repulsion energy =    2.1511270285

                 35247 integrals
  iter     1 energy =  -25.0371342052 delta = 1.22797e-01
                 35372 integrals
  iter     2 energy =  -25.1226404534 delta = 5.61087e-02
                 35371 integrals
  iter     3 energy =  -25.1258639848 delta = 8.53424e-03
                 35372 integrals
  iter     4 energy =  -25.1262345093 delta = 3.43622e-03
                 35371 integrals
  iter     5 energy =  -25.1262434294 delta = 5.01746e-04
                 35372 integrals
  iter     6 energy =  -25.1262437739 delta = 1.39713e-04
                 35372 integrals
  iter     7 energy =  -25.1262437778 delta = 1.20800e-05
                 35371 integrals
  iter     8 energy =  -25.1262437780 delta = 2.05155e-06
                 35372 integrals
  iter     9 energy =  -25.1262437780 delta = 2.88323e-07
                 35372 integrals
  iter    10 energy =  -25.1262437780 delta = 1.84813e-08

  HOMO is     3  A1 =  -0.346119
  LUMO is     1  B1 =   0.058614

  total scf energy =  -25.1262437780

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   B   0.0000000000   0.0000000000  -0.0014005270
       2   H   0.0000000000   0.0000000000   0.0014005270
Value of the MolecularEnergy:  -25.1262437780


  Gradient of the MolecularEnergy:
      1    0.0014005270

  Function Parameters:
    value_accuracy    = 2.172728e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.172728e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HB
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     B [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.2300000000]
      }
    )
    Atomic Masses:
       11.00931    1.00783

    Bonds:
      STRE       s1     1.23000    1    2         B-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 21
    nshell = 8
    nprim  = 17
    name = "6-311G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    B    0.372746  3.808734  0.812498  0.006022
      2    H   -0.372746  1.372746

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 3 0 0 0 ]

  The following keywords in "basis1_bhscf6311gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.22 0.23
  NAO:                        0.01 0.01
  calc:                       0.15 0.16
    compute gradient:         0.03 0.04
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.03 0.03
        contribution:         0.01 0.02
          start thread:       0.01 0.02
          stop thread:        0.00 0.00
        setup:                0.02 0.01
    vector:                   0.12 0.12
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.01
      fock:                   0.07 0.07
        accum:                0.00 0.00
        ao_gmat:              0.03 0.03
          start thread:       0.03 0.03
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.02
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.01 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.00
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.01 0.00
  input:                      0.06 0.06

  End Time: Sun Jan  9 18:46:11 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf6311gsc2v.qci0000644001335200001440000000324710250460714023210 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,0
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-311G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf6311gssc2v.in0000644001335200001440000000271710250460714023226 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     B     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.230000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 0 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 0 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf6311gssc2v.out0000644001335200001440000001751010250460714023424 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n66
  Start Time: Sun Jan  9 18:47:24 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311gSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 0 ]
  nbasis = 24

  Molecular formula HB

  MPQC options:
    matrixkit     = 
    filename      = basis1_bhscf6311gssc2v
    restart_file  = basis1_bhscf6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 116109 bytes
  integral cache = 31879091 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.70493
      Minimum orthogonalization residual = 0.329033
      nuclear repulsion energy =    2.1511270285

                       510 integrals
      iter     1 energy =  -24.6609662633 delta = 6.84780e-01
                       510 integrals
      iter     2 energy =  -24.7471567876 delta = 1.73042e-01
                       510 integrals
      iter     3 energy =  -24.7526977429 delta = 5.60758e-02
                       510 integrals
      iter     4 energy =  -24.7528249228 delta = 7.71668e-03
                       510 integrals
      iter     5 energy =  -24.7528265558 delta = 9.69742e-04
                       510 integrals
      iter     6 energy =  -24.7528265559 delta = 1.02427e-05

      HOMO is     3  A1 =  -0.246498
      LUMO is     1  B1 =   0.269965

      total scf energy =  -24.7528265559

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):            13     1     5     5
        Maximum orthogonalization residual = 3.852
        Minimum orthogonalization residual = 0.0224701
        The number of electrons in the projected density = 5.99597

  nuclear repulsion energy =    2.1511270285

                 56999 integrals
  iter     1 energy =  -25.0371386200 delta = 1.08189e-01
                 56999 integrals
  iter     2 energy =  -25.1237582683 delta = 4.96215e-02
                 56998 integrals
  iter     3 energy =  -25.1270460094 delta = 7.49526e-03
                 56999 integrals
  iter     4 energy =  -25.1274180875 delta = 2.98905e-03
                 56998 integrals
  iter     5 energy =  -25.1274283347 delta = 4.89903e-04
                 56999 integrals
  iter     6 energy =  -25.1274286241 delta = 1.09447e-04
                 56968 integrals
  iter     7 energy =  -25.1274286293 delta = 1.43102e-05
                 56999 integrals
  iter     8 energy =  -25.1274286295 delta = 1.72141e-06
                 56993 integrals
  iter     9 energy =  -25.1274286295 delta = 2.58863e-07
                 56999 integrals
  iter    10 energy =  -25.1274286295 delta = 1.54723e-08

  HOMO is     3  A1 =  -0.345814
  LUMO is     1  B2 =   0.058626

  total scf energy =  -25.1274286295

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   B   0.0000000000   0.0000000000  -0.0022942434
       2   H   0.0000000000   0.0000000000   0.0022942434
Value of the MolecularEnergy:  -25.1274286295


  Gradient of the MolecularEnergy:
      1    0.0022942434

  Function Parameters:
    value_accuracy    = 3.722203e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.722203e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HB
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     B [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.2300000000]
      }
    )
    Atomic Masses:
       11.00931    1.00783

    Bonds:
      STRE       s1     1.23000    1    2         B-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 24
    nshell = 9
    nprim  = 18
    name = "6-311G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    B    0.374877  3.808727  0.813393  0.003003
      2    H   -0.374877  1.370240  0.004636

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 3 0 0 0 ]

  The following keywords in "basis1_bhscf6311gssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.27 0.27
  NAO:                        0.01 0.01
  calc:                       0.20 0.19
    compute gradient:         0.06 0.05
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.05 0.04
        contribution:         0.03 0.03
          start thread:       0.02 0.03
          stop thread:        0.00 0.00
        setup:                0.02 0.01
    vector:                   0.14 0.14
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.09 0.09
        accum:                0.00 0.00
        ao_gmat:              0.04 0.05
          start thread:       0.04 0.05
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.02 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.02
      vector:                 0.02 0.02
        density:              0.01 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.01 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.00
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.01 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.06 0.06

  End Time: Sun Jan  9 18:47:24 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf6311gssc2v.qci0000644001335200001440000000325010250460714023365 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,0
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-311G**
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf6311ppgssc2v.in0000644001335200001440000000272110250460714023561 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     B     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.230000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 0 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 0 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf6311ppgssc2v.out0000644001335200001440000001766110250460714023773 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n67
  Start Time: Sun Jan  9 18:45:57 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311PPgSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 0 ]
  nbasis = 29

  Molecular formula HB

  MPQC options:
    matrixkit     = 
    filename      = basis1_bhscf6311ppgssc2v
    restart_file  = basis1_bhscf6311ppgssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 120402 bytes
  integral cache = 31872638 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.70493
      Minimum orthogonalization residual = 0.329033
      nuclear repulsion energy =    2.1511270285

                       510 integrals
      iter     1 energy =  -24.6609662633 delta = 6.84780e-01
                       510 integrals
      iter     2 energy =  -24.7471567876 delta = 1.73042e-01
                       510 integrals
      iter     3 energy =  -24.7526977429 delta = 5.60758e-02
                       510 integrals
      iter     4 energy =  -24.7528249228 delta = 7.71668e-03
                       510 integrals
      iter     5 energy =  -24.7528265558 delta = 9.69742e-04
                       510 integrals
      iter     6 energy =  -24.7528265559 delta = 1.02427e-05

      HOMO is     3  A1 =  -0.246498
      LUMO is     1  B1 =   0.269965

      total scf energy =  -24.7528265559

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):            16     1     6     6
        Maximum orthogonalization residual = 4.83555
        Minimum orthogonalization residual = 0.00261207
        The number of electrons in the projected density = 5.99703

  nuclear repulsion energy =    2.1511270285

                114478 integrals
  iter     1 energy =  -25.0382754611 delta = 8.93517e-02
                114478 integrals
  iter     2 energy =  -25.1240284135 delta = 3.85059e-02
                114478 integrals
  iter     3 energy =  -25.1276106003 delta = 5.89070e-03
                114478 integrals
  iter     4 energy =  -25.1280884859 delta = 2.50129e-03
                114478 integrals
  iter     5 energy =  -25.1281157234 delta = 6.27914e-04
                114478 integrals
  iter     6 energy =  -25.1281170949 delta = 1.55256e-04
                114478 integrals
  iter     7 energy =  -25.1281171219 delta = 1.98739e-05
                114478 integrals
  iter     8 energy =  -25.1281171227 delta = 3.39873e-06
                114478 integrals
  iter     9 energy =  -25.1281171227 delta = 6.36645e-07
                114478 integrals
  iter    10 energy =  -25.1281171227 delta = 1.18702e-07
                114478 integrals
  iter    11 energy =  -25.1281171227 delta = 1.61741e-08

  HOMO is     3  A1 =  -0.347606
  LUMO is     1  B1 =   0.031048

  total scf energy =  -25.1281171227

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   B   0.0000000000   0.0000000000  -0.0028788158
       2   H   0.0000000000   0.0000000000   0.0028788158
Value of the MolecularEnergy:  -25.1281171227


  Gradient of the MolecularEnergy:
      1    0.0028788158

  Function Parameters:
    value_accuracy    = 7.234837e-10 (1.000000e-08) (computed)
    gradient_accuracy = 7.234837e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HB
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     B [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.2300000000]
      }
    )
    Atomic Masses:
       11.00931    1.00783

    Bonds:
      STRE       s1     1.23000    1    2         B-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 29
    nshell = 11
    nprim  = 20
    name = "6-311++G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    B    0.379704  3.813001  0.804388  0.002908
      2    H   -0.379704  1.375164  0.004540

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 3 0 0 0 ]

  The following keywords in "basis1_bhscf6311ppgssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.35 0.36
  NAO:                        0.02 0.02
  calc:                       0.29 0.29
    compute gradient:         0.07 0.08
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.06 0.07
        contribution:         0.05 0.05
          start thread:       0.05 0.05
          stop thread:        0.00 0.00
        setup:                0.01 0.02
    vector:                   0.22 0.21
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.15 0.15
        accum:                0.00 0.00
        ao_gmat:              0.10 0.10
          start thread:       0.10 0.10
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.03 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.02
      vector:                 0.02 0.02
        density:              0.01 0.00
        evals:                0.01 0.00
        extrap:               0.00 0.00
        fock:                 0.00 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.00
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.04 0.05

  End Time: Sun Jan  9 18:45:58 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf6311ppgssc2v.qci0000644001335200001440000000325210250460714023727 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,0
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-311++G**
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf631gc2v.in0000644001335200001440000000271410250460714022574 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     B     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.230000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 0 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 0 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf631gc2v.out0000644001335200001440000001730110250460714022773 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n76
  Start Time: Sun Jan  9 18:46:10 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 0 ]
  nbasis = 11

  Molecular formula HB

  MPQC options:
    matrixkit     = 
    filename      = basis1_bhscf631gc2v
    restart_file  = basis1_bhscf631gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 18863 bytes
  integral cache = 31980081 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.70493
      Minimum orthogonalization residual = 0.329033
      nuclear repulsion energy =    2.1511270285

                       510 integrals
      iter     1 energy =  -24.6609662633 delta = 6.84780e-01
                       510 integrals
      iter     2 energy =  -24.7471567876 delta = 1.73042e-01
                       510 integrals
      iter     3 energy =  -24.7526977429 delta = 5.60758e-02
                       510 integrals
      iter     4 energy =  -24.7528249228 delta = 7.71668e-03
                       510 integrals
      iter     5 energy =  -24.7528265558 delta = 9.69742e-04
                       510 integrals
      iter     6 energy =  -24.7528265559 delta = 1.02427e-05

      HOMO is     3  A1 =  -0.246498
      LUMO is     1  B1 =   0.269965

      total scf energy =  -24.7528265559

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):             7     0     2     2
        Maximum orthogonalization residual = 3.02142
        Minimum orthogonalization residual = 0.0452801
        The number of electrons in the projected density = 5.99644

  nuclear repulsion energy =    2.1511270285

                  3477 integrals
  iter     1 energy =  -25.0414242843 delta = 3.09007e-01
                  3477 integrals
  iter     2 energy =  -25.1063758959 delta = 1.10805e-01
                  3477 integrals
  iter     3 energy =  -25.1087952432 delta = 1.68619e-02
                  3477 integrals
  iter     4 energy =  -25.1089699768 delta = 4.48635e-03
                  3477 integrals
  iter     5 energy =  -25.1089733181 delta = 7.09637e-04
                  3477 integrals
  iter     6 energy =  -25.1089733262 delta = 4.08339e-05
                  3477 integrals
  iter     7 energy =  -25.1089733265 delta = 7.54977e-06
                  3477 integrals
  iter     8 energy =  -25.1089733265 delta = 1.05497e-06
                  3477 integrals
  iter     9 energy =  -25.1089733265 delta = 1.77759e-07

  HOMO is     3  A1 =  -0.333082
  LUMO is     1  B1 =   0.080005

  total scf energy =  -25.1089733265

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   B   0.0000000000   0.0000000000   0.0007127206
       2   H   0.0000000000   0.0000000000  -0.0007127206
Value of the MolecularEnergy:  -25.1089733265


  Gradient of the MolecularEnergy:
      1   -0.0007127206

  Function Parameters:
    value_accuracy    = 8.433960e-09 (1.000000e-08) (computed)
    gradient_accuracy = 8.433960e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HB
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     B [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.2300000000]
      }
    )
    Atomic Masses:
       11.00931    1.00783

    Bonds:
      STRE       s1     1.23000    1    2         B-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 11
    nshell = 5
    nprim  = 14
    name = "6-31G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    B    0.351727  3.814114  0.834158
      2    H   -0.351727  1.351727

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 3 0 0 0 ]

  The following keywords in "basis1_bhscf631gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.14 0.15
  NAO:                        0.00 0.01
  calc:                       0.08 0.08
    compute gradient:         0.01 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.07 0.06
      density:                0.02 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.01
      fock:                   0.00 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.02 0.01
          accum:              0.00 0.00
          ao_gmat:            0.01 0.00
            start thread:     0.01 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.01 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.05 0.06

  End Time: Sun Jan  9 18:46:10 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf631gc2v.qci0000644001335200001440000000324510250460714022742 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,0
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf631gsc2v.in0000644001335200001440000000271510250460714022760 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     B     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.230000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 0 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 0 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf631gsc2v.out0000644001335200001440000001733210250460714023162 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n70
  Start Time: Sun Jan  9 18:47:32 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 0 ]
  nbasis = 17

  Molecular formula HB

  MPQC options:
    matrixkit     = 
    filename      = basis1_bhscf631gsc2v
    restart_file  = basis1_bhscf631gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 110517 bytes
  integral cache = 31887035 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.70493
      Minimum orthogonalization residual = 0.329033
      nuclear repulsion energy =    2.1511270285

                       510 integrals
      iter     1 energy =  -24.6609662633 delta = 6.84780e-01
                       510 integrals
      iter     2 energy =  -24.7471567876 delta = 1.73042e-01
                       510 integrals
      iter     3 energy =  -24.7526977429 delta = 5.60758e-02
                       510 integrals
      iter     4 energy =  -24.7528249228 delta = 7.71668e-03
                       510 integrals
      iter     5 energy =  -24.7528265558 delta = 9.69742e-04
                       510 integrals
      iter     6 energy =  -24.7528265559 delta = 1.02427e-05

      HOMO is     3  A1 =  -0.246498
      LUMO is     1  B1 =   0.269965

      total scf energy =  -24.7528265559

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):            10     1     3     3
        Maximum orthogonalization residual = 4.11803
        Minimum orthogonalization residual = 0.030444
        The number of electrons in the projected density = 5.99744

  nuclear repulsion energy =    2.1511270285

                 17913 integrals
  iter     1 energy =  -25.0345213685 delta = 2.14168e-01
                 17913 integrals
  iter     2 energy =  -25.1156926224 delta = 8.36993e-02
                 17913 integrals
  iter     3 energy =  -25.1180465659 delta = 9.46225e-03
                 17913 integrals
  iter     4 energy =  -25.1182458093 delta = 3.20300e-03
                 17913 integrals
  iter     5 energy =  -25.1182496022 delta = 4.64858e-04
                 17913 integrals
  iter     6 energy =  -25.1182496200 delta = 4.10338e-05
                 17913 integrals
  iter     7 energy =  -25.1182496204 delta = 3.91087e-06
                 17912 integrals
  iter     8 energy =  -25.1182496204 delta = 8.27374e-07
                 17913 integrals
  iter     9 energy =  -25.1182496204 delta = 7.25052e-08

  HOMO is     3  A1 =  -0.337055
  LUMO is     1  B2 =   0.082471

  total scf energy =  -25.1182496204

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   B   0.0000000000   0.0000000000  -0.0018988313
       2   H   0.0000000000   0.0000000000   0.0018988313
Value of the MolecularEnergy:  -25.1182496204


  Gradient of the MolecularEnergy:
      1    0.0018988313

  Function Parameters:
    value_accuracy    = 3.067006e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.067006e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HB
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     B [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.2300000000]
      }
    )
    Atomic Masses:
       11.00931    1.00783

    Bonds:
      STRE       s1     1.23000    1    2         B-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 17
    nshell = 6
    nprim  = 15
    name = "6-31G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    B    0.353661  3.808859  0.831881  0.005599
      2    H   -0.353661  1.353661

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 3 0 0 0 ]

  The following keywords in "basis1_bhscf631gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.16 0.18
  NAO:                        0.01 0.01
  calc:                       0.11 0.11
    compute gradient:         0.03 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.02 0.02
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.08 0.08
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.04 0.03
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.02 0.01
          accum:              0.00 0.00
          ao_gmat:            0.01 0.00
            start thread:     0.01 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.01 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.04 0.06

  End Time: Sun Jan  9 18:47:32 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf631gsc2v.qci0000644001335200001440000000324610250460714023126 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,0
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf631gssc2v.in0000644001335200001440000000271610250460714023144 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     B     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.230000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 0 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 0 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf631gssc2v.out0000644001335200001440000001735110250460714023346 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n74
  Start Time: Sun Jan  9 18:46:18 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 0 ]
  nbasis = 20

  Molecular formula HB

  MPQC options:
    matrixkit     = 
    filename      = basis1_bhscf631gssc2v
    restart_file  = basis1_bhscf631gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 112268 bytes
  integral cache = 31884372 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.70493
      Minimum orthogonalization residual = 0.329033
      nuclear repulsion energy =    2.1511270285

                       510 integrals
      iter     1 energy =  -24.6609662633 delta = 6.84780e-01
                       510 integrals
      iter     2 energy =  -24.7471567876 delta = 1.73042e-01
                       510 integrals
      iter     3 energy =  -24.7526977429 delta = 5.60758e-02
                       510 integrals
      iter     4 energy =  -24.7528249228 delta = 7.71668e-03
                       510 integrals
      iter     5 energy =  -24.7528265558 delta = 9.69742e-04
                       510 integrals
      iter     6 energy =  -24.7528265559 delta = 1.02427e-05

      HOMO is     3  A1 =  -0.246498
      LUMO is     1  B1 =   0.269965

      total scf energy =  -24.7528265559

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):            11     1     4     4
        Maximum orthogonalization residual = 4.16923
        Minimum orthogonalization residual = 0.029793
        The number of electrons in the projected density = 5.99747

  nuclear repulsion energy =    2.1511270285

                 30873 integrals
  iter     1 energy =  -25.0342722495 delta = 1.82629e-01
                 30873 integrals
  iter     2 energy =  -25.1166275626 delta = 7.08147e-02
                 30864 integrals
  iter     3 energy =  -25.1190322871 delta = 8.10399e-03
                 30873 integrals
  iter     4 energy =  -25.1192310440 delta = 2.70594e-03
                 30873 integrals
  iter     5 energy =  -25.1192349084 delta = 4.04625e-04
                 30873 integrals
  iter     6 energy =  -25.1192349253 delta = 3.49677e-05
                 30873 integrals
  iter     7 energy =  -25.1192349257 delta = 3.21053e-06
                 30873 integrals
  iter     8 energy =  -25.1192349257 delta = 7.57351e-07
                 30873 integrals
  iter     9 energy =  -25.1192349257 delta = 6.29698e-08

  HOMO is     3  A1 =  -0.336862
  LUMO is     1  B1 =   0.082484

  total scf energy =  -25.1192349257

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   B   0.0000000000   0.0000000000  -0.0012179567
       2   H   0.0000000000   0.0000000000   0.0012179567
Value of the MolecularEnergy:  -25.1192349257


  Gradient of the MolecularEnergy:
      1    0.0012179567

  Function Parameters:
    value_accuracy    = 4.278005e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.278005e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HB
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     B [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.2300000000]
      }
    )
    Atomic Masses:
       11.00931    1.00783

    Bonds:
      STRE       s1     1.23000    1    2         B-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 20
    nshell = 7
    nprim  = 16
    name = "6-31G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    B    0.353962  3.808946  0.832440  0.004652
      2    H   -0.353962  1.351928  0.002034

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 3 0 0 0 ]

  The following keywords in "basis1_bhscf631gssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.18 0.20
  NAO:                        0.01 0.01
  calc:                       0.13 0.13
    compute gradient:         0.04 0.03
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.03 0.03
        contribution:         0.02 0.01
          start thread:       0.02 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.09 0.09
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.05 0.04
        accum:                0.00 0.00
        ao_gmat:              0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.01 0.00
        extrap:               0.01 0.00
        fock:                 0.00 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.00
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.04 0.06

  End Time: Sun Jan  9 18:46:19 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf631gssc2v.qci0000644001335200001440000000324710250460714023312 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,0
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31G**
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf631ppgc2v.in0000644001335200001440000000271610250460714023136 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     B     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.230000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 0 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 0 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf631ppgc2v.out0000644001335200001440000001760210250460714023337 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n78
  Start Time: Sun Jan  9 18:46:26 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPg.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 0 ]
  nbasis = 16

  Molecular formula HB

  MPQC options:
    matrixkit     = 
    filename      = basis1_bhscf631ppgc2v
    restart_file  = basis1_bhscf631ppgc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 22252 bytes
  integral cache = 31975572 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.70493
      Minimum orthogonalization residual = 0.329033
      nuclear repulsion energy =    2.1511270285

                       510 integrals
      iter     1 energy =  -24.6609662633 delta = 6.84780e-01
                       510 integrals
      iter     2 energy =  -24.7471567876 delta = 1.73042e-01
                       510 integrals
      iter     3 energy =  -24.7526977429 delta = 5.60758e-02
                       510 integrals
      iter     4 energy =  -24.7528249228 delta = 7.71668e-03
                       510 integrals
      iter     5 energy =  -24.7528265558 delta = 9.69742e-04
                       510 integrals
      iter     6 energy =  -24.7528265559 delta = 1.02427e-05

      HOMO is     3  A1 =  -0.246498
      LUMO is     1  B1 =   0.269965

      total scf energy =  -24.7528265559

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):            10     0     3     3
        Maximum orthogonalization residual = 4.05042
        Minimum orthogonalization residual = 0.00409138
        The number of electrons in the projected density = 5.99681

  nuclear repulsion energy =    2.1511270285

                 12727 integrals
  iter     1 energy =  -25.0423298796 delta = 2.15418e-01
                 12727 integrals
  iter     2 energy =  -25.1100182341 delta = 6.73375e-02
                 12727 integrals
  iter     3 energy =  -25.1134073823 delta = 1.29686e-02
                 12727 integrals
  iter     4 energy =  -25.1138137817 delta = 5.71684e-03
                 12727 integrals
  iter     5 energy =  -25.1138416517 delta = 1.62246e-03
                 12727 integrals
  iter     6 energy =  -25.1138423396 delta = 2.17197e-04
                 12727 integrals
  iter     7 energy =  -25.1138423590 delta = 3.60099e-05
                 12727 integrals
  iter     8 energy =  -25.1138423595 delta = 5.21934e-06
                 12727 integrals
  iter     9 energy =  -25.1138423595 delta = 9.10958e-07
                 12727 integrals
  iter    10 energy =  -25.1138423595 delta = 1.55988e-07
                 12727 integrals
  iter    11 energy =  -25.1138423595 delta = 2.51078e-08

  HOMO is     3  A1 =  -0.342174
  LUMO is     1  B2 =   0.029709

  total scf energy =  -25.1138423595

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   B   0.0000000000   0.0000000000  -0.0021964405
       2   H   0.0000000000   0.0000000000   0.0021964405
Value of the MolecularEnergy:  -25.1138423595


  Gradient of the MolecularEnergy:
      1    0.0021964405

  Function Parameters:
    value_accuracy    = 2.065980e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.065980e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HB
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     B [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.2300000000]
      }
    )
    Atomic Masses:
       11.00931    1.00783

    Bonds:
      STRE       s1     1.23000    1    2         B-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 16
    nshell = 7
    nprim  = 16
    name = "6-31++G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    B    0.364698  3.817143  0.818159
      2    H   -0.364698  1.364698

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 3 0 0 0 ]

  The following keywords in "basis1_bhscf631ppgc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.17 0.18
  NAO:                        0.00 0.01
  calc:                       0.12 0.11
    compute gradient:         0.03 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.02 0.02
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.09 0.09
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.04 0.04
        accum:                0.00 0.00
        ao_gmat:              0.01 0.02
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.02 0.01
          accum:              0.00 0.00
          ao_gmat:            0.01 0.00
            start thread:     0.01 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.01 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.05 0.06

  End Time: Sun Jan  9 18:46:26 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf631ppgc2v.qci0000644001335200001440000000324710250460714023304 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,0
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31++G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf631ppgsc2v.in0000644001335200001440000000271710250460714023322 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     B     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.230000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 0 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 0 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf631ppgsc2v.out0000644001335200001440000001750110250460714023520 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n73
  Start Time: Sun Jan  9 18:46:10 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPgS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 0 ]
  nbasis = 22

  Molecular formula HB

  MPQC options:
    matrixkit     = 
    filename      = basis1_bhscf631ppgsc2v
    restart_file  = basis1_bhscf631ppgsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 114132 bytes
  integral cache = 31881820 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.70493
      Minimum orthogonalization residual = 0.329033
      nuclear repulsion energy =    2.1511270285

                       510 integrals
      iter     1 energy =  -24.6609662633 delta = 6.84780e-01
                       510 integrals
      iter     2 energy =  -24.7471567876 delta = 1.73042e-01
                       510 integrals
      iter     3 energy =  -24.7526977429 delta = 5.60758e-02
                       510 integrals
      iter     4 energy =  -24.7528249228 delta = 7.71668e-03
                       510 integrals
      iter     5 energy =  -24.7528265558 delta = 9.69742e-04
                       510 integrals
      iter     6 energy =  -24.7528265559 delta = 1.02427e-05

      HOMO is     3  A1 =  -0.246498
      LUMO is     1  B1 =   0.269965

      total scf energy =  -24.7528265559

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):            13     1     4     4
        Maximum orthogonalization residual = 4.99382
        Minimum orthogonalization residual = 0.00406303
        The number of electrons in the projected density = 5.99794

  nuclear repulsion energy =    2.1511270285

                 43351 integrals
  iter     1 energy =  -25.0349607455 delta = 1.67292e-01
                 43351 integrals
  iter     2 energy =  -25.1192231684 delta = 6.08841e-02
                 43351 integrals
  iter     3 energy =  -25.1224415272 delta = 8.69261e-03
                 43351 integrals
  iter     4 energy =  -25.1228472262 delta = 3.86310e-03
                 43351 integrals
  iter     5 energy =  -25.1228716976 delta = 9.41175e-04
                 43351 integrals
  iter     6 energy =  -25.1228725488 delta = 1.70447e-04
                 43351 integrals
  iter     7 energy =  -25.1228725648 delta = 2.36812e-05
                 43351 integrals
  iter     8 energy =  -25.1228725653 delta = 3.24195e-06
                 43351 integrals
  iter     9 energy =  -25.1228725653 delta = 1.25274e-06
                 43351 integrals
  iter    10 energy =  -25.1228725653 delta = 1.06714e-07

  HOMO is     3  A1 =  -0.345776
  LUMO is     1  B2 =   0.031076

  total scf energy =  -25.1228725653

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   B   0.0000000000   0.0000000000  -0.0043710900
       2   H   0.0000000000   0.0000000000   0.0043710900
Value of the MolecularEnergy:  -25.1228725653


  Gradient of the MolecularEnergy:
      1    0.0043710900

  Function Parameters:
    value_accuracy    = 2.941154e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.941154e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HB
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     B [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.2300000000]
      }
    )
    Atomic Masses:
       11.00931    1.00783

    Bonds:
      STRE       s1     1.23000    1    2         B-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 22
    nshell = 8
    nprim  = 17
    name = "6-31++G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    B    0.365992  3.812327  0.816232  0.005450
      2    H   -0.365992  1.365992

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 3 0 0 0 ]

  The following keywords in "basis1_bhscf631ppgsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.21 0.21
  NAO:                        0.01 0.01
  calc:                       0.15 0.15
    compute gradient:         0.04 0.03
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.03 0.03
        contribution:         0.02 0.01
          start thread:       0.02 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.11 0.11
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.07 0.06
        accum:                0.00 0.00
        ao_gmat:              0.03 0.03
          start thread:       0.03 0.03
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.02
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.02 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.00
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.01 0.00
          sum:                0.00 0.00
          symm:               0.01 0.00
  input:                      0.05 0.05

  End Time: Sun Jan  9 18:46:10 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf631ppgsc2v.qci0000644001335200001440000000325010250460714023461 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,0
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31++G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf631ppgssc2v.in0000644001335200001440000000272010250460714023477 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     B     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.230000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 0 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 0 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf631ppgssc2v.out0000644001335200001440000001752010250460714023704 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n75
  Start Time: Sun Jan  9 18:46:25 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPgSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 0 ]
  nbasis = 25

  Molecular formula HB

  MPQC options:
    matrixkit     = 
    filename      = basis1_bhscf631ppgssc2v
    restart_file  = basis1_bhscf631ppgssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 116109 bytes
  integral cache = 31878691 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.70493
      Minimum orthogonalization residual = 0.329033
      nuclear repulsion energy =    2.1511270285

                       510 integrals
      iter     1 energy =  -24.6609662633 delta = 6.84780e-01
                       510 integrals
      iter     2 energy =  -24.7471567876 delta = 1.73042e-01
                       510 integrals
      iter     3 energy =  -24.7526977429 delta = 5.60758e-02
                       510 integrals
      iter     4 energy =  -24.7528249228 delta = 7.71668e-03
                       510 integrals
      iter     5 energy =  -24.7528265558 delta = 9.69742e-04
                       510 integrals
      iter     6 energy =  -24.7528265559 delta = 1.02427e-05

      HOMO is     3  A1 =  -0.246498
      LUMO is     1  B1 =   0.269965

      total scf energy =  -24.7528265559

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):            14     1     5     5
        Maximum orthogonalization residual = 5.02326
        Minimum orthogonalization residual = 0.00402848
        The number of electrons in the projected density = 5.99796

  nuclear repulsion energy =    2.1511270285

                 68050 integrals
  iter     1 energy =  -25.0348470173 delta = 1.47505e-01
                 68050 integrals
  iter     2 energy =  -25.1201571860 delta = 5.34152e-02
                 68050 integrals
  iter     3 energy =  -25.1234338474 delta = 7.65108e-03
                 68050 integrals
  iter     4 energy =  -25.1238386123 delta = 3.41084e-03
                 68050 integrals
  iter     5 energy =  -25.1238641913 delta = 8.78247e-04
                 68050 integrals
  iter     6 energy =  -25.1238649562 delta = 1.38702e-04
                 68050 integrals
  iter     7 energy =  -25.1238649763 delta = 2.34843e-05
                 68050 integrals
  iter     8 energy =  -25.1238649768 delta = 2.81462e-06
                 68050 integrals
  iter     9 energy =  -25.1238649768 delta = 1.18372e-06
                 68050 integrals
  iter    10 energy =  -25.1238649768 delta = 8.00076e-08

  HOMO is     3  A1 =  -0.345534
  LUMO is     1  B1 =   0.031015

  total scf energy =  -25.1238649768

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   B   0.0000000000   0.0000000000  -0.0036500594
       2   H   0.0000000000   0.0000000000   0.0036500594
Value of the MolecularEnergy:  -25.1238649768


  Gradient of the MolecularEnergy:
      1    0.0036500594

  Function Parameters:
    value_accuracy    = 5.189271e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.189271e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HB
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     B [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.2300000000]
      }
    )
    Atomic Masses:
       11.00931    1.00783

    Bonds:
      STRE       s1     1.23000    1    2         B-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 25
    nshell = 9
    nprim  = 18
    name = "6-31++G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    B    0.366286  3.812392  0.816897  0.004425
      2    H   -0.366286  1.364084  0.002202

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 3 0 0 0 ]

  The following keywords in "basis1_bhscf631ppgssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.25 0.25
  NAO:                        0.01 0.01
  calc:                       0.18 0.18
    compute gradient:         0.05 0.05
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.04 0.04
        contribution:         0.03 0.03
          start thread:       0.03 0.03
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.13 0.13
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.08 0.08
        accum:                0.00 0.00
        ao_gmat:              0.04 0.04
          start thread:       0.04 0.04
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.02
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.01 0.00
        extrap:               0.01 0.00
        fock:                 0.00 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.00
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.06 0.06

  End Time: Sun Jan  9 18:46:26 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscf631ppgssc2v.qci0000644001335200001440000000325110250460714023645 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,0
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31++G**
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscfaugccpv5zc2v.in0000644001335200001440000000272210250460714024022 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     B     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.230000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pV5Z"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 0 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 0 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscfaugccpv5zc2v.out0000644001335200001440000002041510250460714024222 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n77
  Start Time: Sun Jan  9 18:46:09 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pv5z.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 0 ]
  nbasis = 207

  Molecular formula HB

  MPQC options:
    matrixkit     = 
    filename      = basis1_bhscfaugccpv5zc2v
    restart_file  = basis1_bhscfaugccpv5zc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 13139281 bytes
  integral cache = 18516271 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.70493
      Minimum orthogonalization residual = 0.329033
      nuclear repulsion energy =    2.1511270285

                       510 integrals
      iter     1 energy =  -24.6609662633 delta = 6.84780e-01
                       510 integrals
      iter     2 energy =  -24.7471567876 delta = 1.73042e-01
                       510 integrals
      iter     3 energy =  -24.7526977429 delta = 5.60758e-02
                       510 integrals
      iter     4 energy =  -24.7528249228 delta = 7.71668e-03
                       510 integrals
      iter     5 energy =  -24.7528265558 delta = 9.69742e-04
                       510 integrals
      iter     6 energy =  -24.7528265559 delta = 1.02427e-05

      HOMO is     3  A1 =  -0.246498
      LUMO is     1  B1 =   0.269965

      total scf energy =  -24.7528265559

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):            77    30    50    50
        Maximum orthogonalization residual = 6.51194
        Minimum orthogonalization residual = 1.7538e-05
        The number of electrons in the projected density = 5.99881

  nuclear repulsion energy =    2.1511270285

             244421964 integrals
  iter     1 energy =  -25.0382932938 delta = 1.64894e-02
             244424151 integrals
  iter     2 energy =  -25.1275300220 delta = 8.48542e-03
             244416033 integrals
  iter     3 energy =  -25.1311266579 delta = 1.15770e-03
             244424880 integrals
  iter     4 energy =  -25.1315433946 delta = 3.56952e-04
             244424880 integrals
  iter     5 energy =  -25.1316159200 delta = 1.85233e-04
             244424880 integrals
  iter     6 energy =  -25.1316173450 delta = 1.99289e-05
             244420911 integrals
  iter     7 energy =  -25.1316174308 delta = 4.59031e-06
             244406097 integrals
  iter     8 energy =  -25.1316174420 delta = 2.45048e-06
             244424880 integrals
  iter     9 energy =  -25.1316174421 delta = 1.87765e-07
             244418958 integrals
  iter    10 energy =  -25.1316174421 delta = 4.49250e-08
             244424880 integrals
  iter    11 energy =  -25.1316174421 delta = 1.26327e-08

  HOMO is     3  A1 =  -0.348256
  LUMO is     1  B2 =   0.021874

  total scf energy =  -25.1316174421

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   B   0.0000000000   0.0000000000  -0.0040357416
       2   H   0.0000000000   0.0000000000   0.0040357416
Value of the MolecularEnergy:  -25.1316174421


  Gradient of the MolecularEnergy:
      1    0.0040357416

  Function Parameters:
    value_accuracy    = 1.308043e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.308043e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HB
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     B [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.2300000000]
      }
    )
    Atomic Masses:
       11.00931    1.00783

    Bonds:
      STRE       s1     1.23000    1    2         B-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 207
    nshell = 46
    nprim  = 61
    name = "aug-cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    B    0.379346  3.813604  0.801330  0.004774  0.000208  0.000380  0.000359
      2    H   -0.379346  1.371789  0.006523  0.000794  0.000232  0.000007

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 3 0 0 0 ]

  The following keywords in "basis1_bhscfaugccpv5zc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU    Wall
mpqc:                         1295.94 1295.94
  NAO:                           0.86    0.86
  calc:                       1294.97 1294.93
    compute gradient:          287.44  287.44
      nuc rep:                   0.00    0.00
      one electron gradient:     1.93    1.93
      overlap gradient:          0.50    0.51
      two electron gradient:   285.01  285.00
        contribution:          277.96  277.95
          start thread:        277.95  277.93
          stop thread:           0.00    0.00
        setup:                   7.05    7.05
    vector:                   1007.53 1007.49
      density:                   0.03    0.03
      evals:                     0.15    0.14
      extrap:                    0.10    0.11
      fock:                   1005.52 1005.49
        accum:                   0.00    0.00
        ao_gmat:              1001.63 1001.58
          start thread:       1001.62 1001.57
          stop thread:           0.00    0.00
        init pmax:               0.00    0.00
        local data:              0.13    0.14
        setup:                   1.64    1.62
        sum:                     0.00    0.00
        symm:                    1.76    1.77
      vector:                    0.02    0.02
        density:                 0.00    0.00
        evals:                   0.00    0.00
        extrap:                  0.00    0.00
        fock:                    0.01    0.01
          accum:                 0.00    0.00
          ao_gmat:               0.00    0.00
            start thread:        0.00    0.00
            stop thread:         0.00    0.00
          init pmax:             0.00    0.00
          local data:            0.00    0.00
          setup:                 0.00    0.00
          sum:                   0.00    0.00
          symm:                  0.01    0.00
  input:                         0.11    0.15

  End Time: Sun Jan  9 19:07:45 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscfaugccpv5zc2v.qci0000644001335200001440000000325310250460714024170 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,0
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
aug-cc-pV5Z
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscfaugccpvdzc2v.in0000644001335200001440000000272210250460714024101 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     B     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.230000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 0 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 0 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscfaugccpvdzc2v.out0000644001335200001440000001766410250460714024315 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n68
  Start Time: Sun Jan  9 18:46:13 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 0 ]
  nbasis = 32

  Molecular formula HB

  MPQC options:
    matrixkit     = 
    filename      = basis1_bhscfaugccpvdzc2v
    restart_file  = basis1_bhscfaugccpvdzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 130299 bytes
  integral cache = 31861253 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.70493
      Minimum orthogonalization residual = 0.329033
      nuclear repulsion energy =    2.1511270285

                       510 integrals
      iter     1 energy =  -24.6609662633 delta = 6.84780e-01
                       510 integrals
      iter     2 energy =  -24.7471567876 delta = 1.73042e-01
                       510 integrals
      iter     3 energy =  -24.7526977429 delta = 5.60758e-02
                       510 integrals
      iter     4 energy =  -24.7528249228 delta = 7.71668e-03
                       510 integrals
      iter     5 energy =  -24.7528265558 delta = 9.69742e-04
                       510 integrals
      iter     6 energy =  -24.7528265559 delta = 1.02427e-05

      HOMO is     3  A1 =  -0.246498
      LUMO is     1  B1 =   0.269965

      total scf energy =  -24.7528265559

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):            16     2     7     7
        Maximum orthogonalization residual = 4.19961
        Minimum orthogonalization residual = 0.000862885
        The number of electrons in the projected density = 5.99507

  nuclear repulsion energy =    2.1511270285

                162171 integrals
  iter     1 energy =  -25.0468042644 delta = 1.10184e-01
                162171 integrals
  iter     2 energy =  -25.1223219884 delta = 4.06991e-02
                162171 integrals
  iter     3 energy =  -25.1259493199 delta = 1.09579e-02
                162171 integrals
  iter     4 energy =  -25.1263904124 delta = 5.33152e-03
                162171 integrals
  iter     5 energy =  -25.1264231784 delta = 1.31830e-03
                162171 integrals
  iter     6 energy =  -25.1264243425 delta = 1.69669e-04
                162171 integrals
  iter     7 energy =  -25.1264243946 delta = 3.28358e-05
                162171 integrals
  iter     8 energy =  -25.1264243959 delta = 4.01680e-06
                162171 integrals
  iter     9 energy =  -25.1264243959 delta = 3.88736e-07
                162171 integrals
  iter    10 energy =  -25.1264243959 delta = 1.25892e-07
                162171 integrals
  iter    11 energy =  -25.1264243959 delta = 1.73243e-08

  HOMO is     3  A1 =  -0.347335
  LUMO is     1  B2 =   0.026845

  total scf energy =  -25.1264243959

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   B   0.0000000000   0.0000000000   0.0011406389
       2   H   0.0000000000   0.0000000000  -0.0011406389
Value of the MolecularEnergy:  -25.1264243959


  Gradient of the MolecularEnergy:
      1   -0.0011406389

  Function Parameters:
    value_accuracy    = 2.862234e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.862234e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HB
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     B [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.2300000000]
      }
    )
    Atomic Masses:
       11.00931    1.00783

    Bonds:
      STRE       s1     1.23000    1    2         B-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 32
    nshell = 13
    nprim  = 24
    name = "aug-cc-pVDZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    B    0.364631  3.811355  0.818993  0.005020
      2    H   -0.364631  1.360870  0.003762

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 3 0 0 0 ]

  The following keywords in "basis1_bhscfaugccpvdzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.54 0.57
  NAO:                        0.02 0.02
  calc:                       0.47 0.47
    compute gradient:         0.14 0.14
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.01
      two electron gradient:  0.13 0.12
        contribution:         0.09 0.09
          start thread:       0.09 0.09
          stop thread:        0.00 0.00
        setup:                0.04 0.03
    vector:                   0.33 0.33
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.02 0.01
      fock:                   0.26 0.26
        accum:                0.00 0.00
        ao_gmat:              0.20 0.20
          start thread:       0.20 0.20
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.03 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.03
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.01 0.00
        fock:                 0.00 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.00
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.05 0.08

  End Time: Sun Jan  9 18:46:13 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscfaugccpvdzc2v.qci0000644001335200001440000000325310250460714024247 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,0
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
aug-cc-pVDZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscfaugccpvqzc2v.in0000644001335200001440000000272210250460714024116 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     B     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.230000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pVQZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 0 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 0 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscfaugccpvqzc2v.out0000644001335200001440000002023310250460714024314 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n66
  Start Time: Sun Jan  9 18:47:26 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvqz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 0 ]
  nbasis = 126

  Molecular formula HB

  MPQC options:
    matrixkit     = 
    filename      = basis1_bhscfaugccpvqzc2v
    restart_file  = basis1_bhscfaugccpvqzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3491785 bytes
  integral cache = 28380199 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.70493
      Minimum orthogonalization residual = 0.329033
      nuclear repulsion energy =    2.1511270285

                       510 integrals
      iter     1 energy =  -24.6609662633 delta = 6.84780e-01
                       510 integrals
      iter     2 energy =  -24.7471567876 delta = 1.73042e-01
                       510 integrals
      iter     3 energy =  -24.7526977429 delta = 5.60758e-02
                       510 integrals
      iter     4 energy =  -24.7528249228 delta = 7.71668e-03
                       510 integrals
      iter     5 energy =  -24.7528265558 delta = 9.69742e-04
                       510 integrals
      iter     6 energy =  -24.7528265559 delta = 1.02427e-05

      HOMO is     3  A1 =  -0.246498
      LUMO is     1  B1 =   0.269965

      total scf energy =  -24.7528265559

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):            50    16    30    30
        Maximum orthogonalization residual = 5.73278
        Minimum orthogonalization residual = 0.000116276
        The number of electrons in the projected density = 5.99868

  nuclear repulsion energy =    2.1511270285

              34367896 integrals
  iter     1 energy =  -25.0392487107 delta = 2.57444e-02
              34367896 integrals
  iter     2 energy =  -25.1272839847 delta = 7.64452e-03
              34367896 integrals
  iter     3 energy =  -25.1308733178 delta = 1.64442e-03
              34367896 integrals
  iter     4 energy =  -25.1313459656 delta = 6.67684e-04
              34367896 integrals
  iter     5 energy =  -25.1313893677 delta = 2.29331e-04
              34367896 integrals
  iter     6 energy =  -25.1313906899 delta = 3.97969e-05
              34367896 integrals
  iter     7 energy =  -25.1313907502 delta = 8.84903e-06
              34367896 integrals
  iter     8 energy =  -25.1313907534 delta = 2.49770e-06
              34366720 integrals
  iter     9 energy =  -25.1313907534 delta = 2.62480e-07
              34367896 integrals
  iter    10 energy =  -25.1313907534 delta = 2.55279e-08
              34367896 integrals
  iter    11 energy =  -25.1313907534 delta = 1.14712e-08

  HOMO is     3  A1 =  -0.348225
  LUMO is     1  B2 =   0.024018

  total scf energy =  -25.1313907534

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   B   0.0000000000   0.0000000000  -0.0039549500
       2   H   0.0000000000   0.0000000000   0.0039549500
Value of the MolecularEnergy:  -25.1313907534


  Gradient of the MolecularEnergy:
      1    0.0039549500

  Function Parameters:
    value_accuracy    = 1.368328e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.368328e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HB
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     B [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.2300000000]
      }
    )
    Atomic Masses:
       11.00931    1.00783

    Bonds:
      STRE       s1     1.23000    1    2         B-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 126
    nshell = 33
    nprim  = 45
    name = "aug-cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    B    0.380436  3.813430  0.800757  0.005285  0.000041  0.000050
      2    H   -0.380436  1.373174  0.006529  0.000604  0.000129

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 3 0 0 0 ]

  The following keywords in "basis1_bhscfaugccpvqzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         113.78 113.81
  NAO:                          0.23   0.23
  calc:                       113.47 113.48
    compute gradient:          24.89  24.89
      nuc rep:                  0.00   0.00
      one electron gradient:    0.28   0.28
      overlap gradient:         0.09   0.09
      two electron gradient:   24.52  24.52
        contribution:          23.38  23.38
          start thread:        23.37  23.37
          stop thread:          0.00   0.00
        setup:                  1.14   1.14
    vector:                    88.58  88.59
      density:                  0.01   0.01
      evals:                    0.06   0.04
      extrap:                   0.03   0.04
      fock:                    88.15  88.16
        accum:                  0.00   0.00
        ao_gmat:               87.37  87.37
          start thread:        87.37  87.36
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.06   0.05
        setup:                  0.32   0.31
        sum:                    0.00   0.00
        symm:                   0.34   0.36
      vector:                   0.02   0.02
        density:                0.00   0.00
        evals:                  0.00   0.00
        extrap:                 0.00   0.00
        fock:                   0.01   0.01
          accum:                0.00   0.00
          ao_gmat:              0.00   0.00
            start thread:       0.00   0.00
            stop thread:        0.00   0.00
          init pmax:            0.00   0.00
          local data:           0.00   0.00
          setup:                0.01   0.00
          sum:                  0.00   0.00
          symm:                 0.00   0.00
  input:                        0.08   0.10

  End Time: Sun Jan  9 18:49:20 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscfaugccpvqzc2v.qci0000644001335200001440000000325310250460714024264 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,0
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
aug-cc-pVQZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/ccafe_h2o.xyz0000644001335200001440000000022010271534374021263 0ustar  cljanssusers#geometry units au noautosym;
bohr
8 0.0       0.0        0.1239321808
1 0.0       1.43052   -0.9834468192
1 0.0      -1.43052   -0.9834468192

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscfaugccpvtzc2v.in0000644001335200001440000000272210250460714024121 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     B     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.230000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pVTZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 0 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 0 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscfaugccpvtzc2v.out0000644001335200001440000001756710250460714024337 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n79
  Start Time: Sun Jan  9 18:48:12 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvtz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 0 ]
  nbasis = 69

  Molecular formula HB

  MPQC options:
    matrixkit     = 
    filename      = basis1_bhscfaugccpvtzc2v
    restart_file  = basis1_bhscfaugccpvtzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 749205 bytes
  integral cache = 31212155 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.70493
      Minimum orthogonalization residual = 0.329033
      nuclear repulsion energy =    2.1511270285

                       510 integrals
      iter     1 energy =  -24.6609662633 delta = 6.84780e-01
                       510 integrals
      iter     2 energy =  -24.7471567876 delta = 1.73042e-01
                       510 integrals
      iter     3 energy =  -24.7526977429 delta = 5.60758e-02
                       510 integrals
      iter     4 energy =  -24.7528249228 delta = 7.71668e-03
                       510 integrals
      iter     5 energy =  -24.7528265558 delta = 9.69742e-04
                       510 integrals
      iter     6 energy =  -24.7528265559 delta = 1.02427e-05

      HOMO is     3  A1 =  -0.246498
      LUMO is     1  B1 =   0.269965

      total scf energy =  -24.7528265559

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):            30     7    16    16
        Maximum orthogonalization residual = 5.01835
        Minimum orthogonalization residual = 0.000447735
        The number of electrons in the projected density = 5.99792

  nuclear repulsion energy =    2.1511270285

               3222102 integrals
  iter     1 energy =  -25.0396250459 delta = 4.73528e-02
               3222102 integrals
  iter     2 energy =  -25.1261533628 delta = 1.31713e-02
               3222102 integrals
  iter     3 energy =  -25.1297166085 delta = 2.60764e-03
               3222102 integrals
  iter     4 energy =  -25.1301450385 delta = 8.90218e-04
               3222102 integrals
  iter     5 energy =  -25.1302167032 delta = 5.05631e-04
               3222102 integrals
  iter     6 energy =  -25.1302189300 delta = 1.01140e-04
               3222102 integrals
  iter     7 energy =  -25.1302189850 delta = 1.92243e-05
               3222102 integrals
  iter     8 energy =  -25.1302189876 delta = 3.70634e-06
               3222102 integrals
  iter     9 energy =  -25.1302189877 delta = 6.97896e-07
               3222102 integrals
  iter    10 energy =  -25.1302189877 delta = 7.68919e-08

  HOMO is     3  A1 =  -0.348075
  LUMO is     1  B1 =   0.025379

  total scf energy =  -25.1302189877

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   B   0.0000000000   0.0000000000  -0.0034802296
       2   H   0.0000000000   0.0000000000   0.0034802296
Value of the MolecularEnergy:  -25.1302189877


  Gradient of the MolecularEnergy:
      1    0.0034802296

  Function Parameters:
    value_accuracy    = 6.301130e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.301130e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HB
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     B [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.2300000000]
      }
    )
    Atomic Masses:
       11.00931    1.00783

    Bonds:
      STRE       s1     1.23000    1    2         B-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 69
    nshell = 22
    nprim  = 33
    name = "aug-cc-pVTZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    B    0.376288  3.813496  0.805759  0.004345  0.000112
      2    H   -0.376288  1.368739  0.006860  0.000690

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 3 0 0 0 ]

  The following keywords in "basis1_bhscfaugccpvtzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         6.85 6.88
  NAO:                        0.07 0.07
  calc:                       6.72 6.73
    compute gradient:         1.80 1.80
      nuc rep:                0.00 0.00
      one electron gradient:  0.04 0.04
      overlap gradient:       0.02 0.02
      two electron gradient:  1.74 1.74
        contribution:         1.58 1.58
          start thread:       1.58 1.58
          stop thread:        0.00 0.00
        setup:                0.16 0.16
    vector:                   4.92 4.92
      density:                0.01 0.00
      evals:                  0.02 0.01
      extrap:                 0.00 0.02
      fock:                   4.78 4.79
        accum:                0.00 0.00
        ao_gmat:              4.60 4.61
          start thread:       4.60 4.61
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.02 0.01
        setup:                0.07 0.07
        sum:                  0.00 0.00
        symm:                 0.08 0.08
      vector:                 0.02 0.02
        density:              0.01 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.00 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.00
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.06 0.08

  End Time: Sun Jan  9 18:48:19 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscfaugccpvtzc2v.qci0000644001335200001440000000325310250460714024267 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,0
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
aug-cc-pVTZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscfccpv5zc2v.in0000644001335200001440000000271610250460714023330 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     B     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.230000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pV5Z"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 0 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 0 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscfccpv5zc2v.out0000644001335200001440000002025110250460714023523 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n67
  Start Time: Sun Jan  9 18:45:59 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pv5z.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 0 ]
  nbasis = 146

  Molecular formula HB

  MPQC options:
    matrixkit     = 
    filename      = basis1_bhscfccpv5zc2v
    restart_file  = basis1_bhscfccpv5zc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 13070366 bytes
  integral cache = 18757938 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.70493
      Minimum orthogonalization residual = 0.329033
      nuclear repulsion energy =    2.1511270285

                       510 integrals
      iter     1 energy =  -24.6609662633 delta = 6.84780e-01
                       510 integrals
      iter     2 energy =  -24.7471567876 delta = 1.73042e-01
                       510 integrals
      iter     3 energy =  -24.7526977429 delta = 5.60758e-02
                       510 integrals
      iter     4 energy =  -24.7528249228 delta = 7.71668e-03
                       510 integrals
      iter     5 energy =  -24.7528265558 delta = 9.69742e-04
                       510 integrals
      iter     6 energy =  -24.7528265559 delta = 1.02427e-05

      HOMO is     3  A1 =  -0.246498
      LUMO is     1  B1 =   0.269965

      total scf energy =  -24.7528265559

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):            56    20    35    35
        Maximum orthogonalization residual = 5.84447
        Minimum orthogonalization residual = 7.97332e-05
        The number of electrons in the projected density = 5.99875

  nuclear repulsion energy =    2.1511270285

              61777290 integrals
  iter     1 energy =  -25.0385038730 delta = 2.37256e-02
              61777290 integrals
  iter     2 energy =  -25.1275160052 delta = 1.16502e-02
              61777286 integrals
  iter     3 energy =  -25.1311282980 delta = 1.65286e-03
              61777290 integrals
  iter     4 energy =  -25.1315117133 delta = 4.83828e-04
              61777290 integrals
  iter     5 energy =  -25.1315753134 delta = 2.59521e-04
              61777290 integrals
  iter     6 energy =  -25.1315765618 delta = 3.70845e-05
              61775571 integrals
  iter     7 energy =  -25.1315766279 delta = 9.87787e-06
              61777290 integrals
  iter     8 energy =  -25.1315766305 delta = 1.54162e-06
              61777274 integrals
  iter     9 energy =  -25.1315766306 delta = 2.60425e-07
              61777290 integrals
  iter    10 energy =  -25.1315766306 delta = 9.32458e-08
              61776284 integrals
  iter    11 energy =  -25.1315766306 delta = 1.13773e-08

  HOMO is     3  A1 =  -0.348110
  LUMO is     1  B2 =   0.037533

  total scf energy =  -25.1315766306

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   B   0.0000000000   0.0000000000  -0.0039840428
       2   H   0.0000000000   0.0000000000   0.0039840428
Value of the MolecularEnergy:  -25.1315766306


  Gradient of the MolecularEnergy:
      1    0.0039840428

  Function Parameters:
    value_accuracy    = 1.165512e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.165512e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HB
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     B [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.2300000000]
      }
    )
    Atomic Masses:
       11.00931    1.00783

    Bonds:
      STRE       s1     1.23000    1    2         B-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 146
    nshell = 35
    nprim  = 50
    name = "cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    B    0.379713  3.813286  0.802668  0.003804  0.000058  0.000170  0.000301
      2    H   -0.379713  1.371770  0.006681  0.001022  0.000239  0.000001

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 3 0 0 0 ]

  The following keywords in "basis1_bhscfccpv5zc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         300.27 300.27
  NAO:                          0.41   0.41
  calc:                       299.76 299.75
    compute gradient:          66.32  66.32
      nuc rep:                  0.00   0.00
      one electron gradient:    0.69   0.69
      overlap gradient:         0.22   0.22
      two electron gradient:   65.41  65.41
        contribution:          62.48  62.47
          start thread:        62.46  62.46
          stop thread:          0.00   0.00
        setup:                  2.93   2.94
    vector:                   233.44 233.43
      density:                  0.01   0.01
      evals:                    0.07   0.06
      extrap:                   0.03   0.05
      fock:                   232.50 232.49
        accum:                  0.00   0.00
        ao_gmat:              230.39 230.39
          start thread:       230.39 230.39
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.06   0.07
        setup:                  0.87   0.87
        sum:                    0.00   0.00
        symm:                   0.95   0.93
      vector:                   0.02   0.02
        density:                0.00   0.00
        evals:                  0.01   0.00
        extrap:                 0.00   0.00
        fock:                   0.00   0.01
          accum:                0.00   0.00
          ao_gmat:              0.00   0.00
            start thread:       0.00   0.00
            stop thread:        0.00   0.00
          init pmax:            0.00   0.00
          local data:           0.00   0.00
          setup:                0.00   0.00
          sum:                  0.00   0.00
          symm:                 0.00   0.00
  input:                        0.10   0.11

  End Time: Sun Jan  9 18:51:00 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscfccpv5zc2v.qci0000644001335200001440000000324710250460714023476 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,0
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
cc-pV5Z
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscfccpvdzc2v.in0000644001335200001440000000271610250460714023407 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     B     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.230000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 0 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 0 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscfccpvdzc2v.out0000644001335200001440000001750310250460714023610 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n76
  Start Time: Sun Jan  9 18:46:12 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 0 ]
  nbasis = 19

  Molecular formula HB

  MPQC options:
    matrixkit     = 
    filename      = basis1_bhscfccpvdzc2v
    restart_file  = basis1_bhscfccpvdzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 118164 bytes
  integral cache = 31878796 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.70493
      Minimum orthogonalization residual = 0.329033
      nuclear repulsion energy =    2.1511270285

                       510 integrals
      iter     1 energy =  -24.6609662633 delta = 6.84780e-01
                       510 integrals
      iter     2 energy =  -24.7471567876 delta = 1.73042e-01
                       510 integrals
      iter     3 energy =  -24.7526977429 delta = 5.60758e-02
                       510 integrals
      iter     4 energy =  -24.7528249228 delta = 7.71668e-03
                       510 integrals
      iter     5 energy =  -24.7528265558 delta = 9.69742e-04
                       510 integrals
      iter     6 energy =  -24.7528265559 delta = 1.02427e-05

      HOMO is     3  A1 =  -0.246498
      LUMO is     1  B1 =   0.269965

      total scf energy =  -24.7528265559

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):            10     1     4     4
        Maximum orthogonalization residual = 3.1046
        Minimum orthogonalization residual = 0.026647
        The number of electrons in the projected density = 5.99386

  nuclear repulsion energy =    2.1511270285

                 23142 integrals
  iter     1 energy =  -25.0439501855 delta = 1.84792e-01
                 23142 integrals
  iter     2 energy =  -25.1218839676 delta = 6.19610e-02
                 23142 integrals
  iter     3 energy =  -25.1251016745 delta = 9.99703e-03
                 23142 integrals
  iter     4 energy =  -25.1253150415 delta = 2.71162e-03
                 23142 integrals
  iter     5 energy =  -25.1253228336 delta = 7.13242e-04
                 23142 integrals
  iter     6 energy =  -25.1253228611 delta = 3.57587e-05
                 23142 integrals
  iter     7 energy =  -25.1253228628 delta = 1.00301e-05
                 23142 integrals
  iter     8 energy =  -25.1253228629 delta = 1.52242e-06
                 23142 integrals
  iter     9 energy =  -25.1253228629 delta = 1.64416e-07
                 23142 integrals
  iter    10 energy =  -25.1253228629 delta = 1.61356e-08

  HOMO is     3  A1 =  -0.344812
  LUMO is     1  B2 =   0.058779

  total scf energy =  -25.1253228629

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   B   0.0000000000   0.0000000000   0.0024821253
       2   H   0.0000000000   0.0000000000  -0.0024821253
Value of the MolecularEnergy:  -25.1253228629


  Gradient of the MolecularEnergy:
      1   -0.0024821253

  Function Parameters:
    value_accuracy    = 3.280921e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.280921e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HB
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     B [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.2300000000]
      }
    )
    Atomic Masses:
       11.00931    1.00783

    Bonds:
      STRE       s1     1.23000    1    2         B-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 19
    nshell = 8
    nprim  = 19
    name = "cc-pVDZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    B    0.350608  3.803777  0.841278  0.004336
      2    H   -0.350608  1.346759  0.003850

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 3 0 0 0 ]

  The following keywords in "basis1_bhscfccpvdzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.28 0.28
  NAO:                        0.01 0.01
  calc:                       0.21 0.21
    compute gradient:         0.06 0.06
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.05 0.05
        contribution:         0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        setup:                0.03 0.02
    vector:                   0.15 0.15
      density:                0.01 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.09 0.10
        accum:                0.00 0.00
        ao_gmat:              0.05 0.06
          start thread:       0.05 0.06
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.04 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.02
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.01 0.00
        extrap:               0.00 0.00
        fock:                 0.00 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.00
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.06 0.06

  End Time: Sun Jan  9 18:46:12 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscfccpvdzc2v.qci0000644001335200001440000000324710250460714023555 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,0
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
cc-pVDZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscfccpvqzc2v.in0000644001335200001440000000271610250460714023424 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     B     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.230000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVQZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 0 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 0 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscfccpvqzc2v.out0000644001335200001440000001773110250460714023630 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n70
  Start Time: Sun Jan  9 18:47:34 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvqz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 0 ]
  nbasis = 85

  Molecular formula HB

  MPQC options:
    matrixkit     = 
    filename      = basis1_bhscfccpvqzc2v
    restart_file  = basis1_bhscfccpvqzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3450628 bytes
  integral cache = 28490892 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.70493
      Minimum orthogonalization residual = 0.329033
      nuclear repulsion energy =    2.1511270285

                       510 integrals
      iter     1 energy =  -24.6609662633 delta = 6.84780e-01
                       510 integrals
      iter     2 energy =  -24.7471567876 delta = 1.73042e-01
                       510 integrals
      iter     3 energy =  -24.7526977429 delta = 5.60758e-02
                       510 integrals
      iter     4 energy =  -24.7528249228 delta = 7.71668e-03
                       510 integrals
      iter     5 energy =  -24.7528265558 delta = 9.69742e-04
                       510 integrals
      iter     6 energy =  -24.7528265559 delta = 1.02427e-05

      HOMO is     3  A1 =  -0.246498
      LUMO is     1  B1 =   0.269965

      total scf energy =  -24.7528265559

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):            35    10    20    20
        Maximum orthogonalization residual = 4.95754
        Minimum orthogonalization residual = 0.000500462
        The number of electrons in the projected density = 5.99842

  nuclear repulsion energy =    2.1511270285

               7369090 integrals
  iter     1 energy =  -25.0386398905 delta = 3.85190e-02
               7369090 integrals
  iter     2 energy =  -25.1272477740 delta = 1.03787e-02
               7369090 integrals
  iter     3 energy =  -25.1308404035 delta = 2.78524e-03
               7369090 integrals
  iter     4 energy =  -25.1312685058 delta = 1.03713e-03
               7369090 integrals
  iter     5 energy =  -25.1313140693 delta = 3.96018e-04
               7369090 integrals
  iter     6 energy =  -25.1313150232 delta = 5.11971e-05
               7369090 integrals
  iter     7 energy =  -25.1313150546 delta = 1.06650e-05
               7369090 integrals
  iter     8 energy =  -25.1313150560 delta = 2.41495e-06
               7369090 integrals
  iter     9 energy =  -25.1313150560 delta = 3.42148e-07
               7369090 integrals
  iter    10 energy =  -25.1313150560 delta = 2.36812e-08

  HOMO is     3  A1 =  -0.347993
  LUMO is     1  B1 =   0.043740

  total scf energy =  -25.1313150560

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   B   0.0000000000   0.0000000000  -0.0038677814
       2   H   0.0000000000   0.0000000000   0.0038677814
Value of the MolecularEnergy:  -25.1313150560


  Gradient of the MolecularEnergy:
      1    0.0038677814

  Function Parameters:
    value_accuracy    = 9.801868e-09 (1.000000e-08) (computed)
    gradient_accuracy = 9.801868e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HB
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     B [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.2300000000]
      }
    )
    Atomic Masses:
       11.00931    1.00783

    Bonds:
      STRE       s1     1.23000    1    2         B-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 85
    nshell = 24
    nprim  = 36
    name = "cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    B    0.379047  3.813035  0.803467  0.004289  0.000106  0.000057
      2    H   -0.379047  1.372521  0.005770  0.000696  0.000060

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 3 0 0 0 ]

  The following keywords in "basis1_bhscfccpvqzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         20.97 21.03
  NAO:                         0.11  0.11
  calc:                       20.79 20.82
    compute gradient:          5.29  5.29
      nuc rep:                 0.00  0.00
      one electron gradient:   0.11  0.11
      overlap gradient:        0.04  0.05
      two electron gradient:   5.14  5.14
        contribution:          4.68  4.68
          start thread:        4.68  4.68
          stop thread:         0.00  0.00
        setup:                 0.46  0.46
    vector:                   15.50 15.52
      density:                 0.01  0.01
      evals:                   0.01  0.02
      extrap:                  0.02  0.02
      fock:                   15.25 15.30
        accum:                 0.00  0.00
        ao_gmat:              14.89 14.91
          start thread:       14.89 14.90
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.03  0.02
        setup:                 0.16  0.15
        sum:                   0.00  0.00
        symm:                  0.15  0.17
      vector:                  0.02  0.02
        density:               0.01  0.00
        evals:                 0.00  0.00
        extrap:                0.00  0.00
        fock:                  0.01  0.01
          accum:               0.00  0.00
          ao_gmat:             0.01  0.00
            start thread:      0.01  0.00
            stop thread:       0.00  0.00
          init pmax:           0.00  0.00
          local data:          0.00  0.00
          setup:               0.00  0.00
          sum:                 0.00  0.00
          symm:                0.00  0.00
  input:                       0.07  0.10

  End Time: Sun Jan  9 18:47:55 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscfccpvqzc2v.qci0000644001335200001440000000324710250460714023572 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,0
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
cc-pVQZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscfccpvtzc2v.in0000644001335200001440000000271610250460714023427 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     B     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.230000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVTZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 0 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 0 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscfccpvtzc2v.out0000644001335200001440000001754510250460714023636 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n78
  Start Time: Sun Jan  9 18:46:28 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvtz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 0 ]
  nbasis = 44

  Molecular formula HB

  MPQC options:
    matrixkit     = 
    filename      = basis1_bhscfccpvtzc2v
    restart_file  = basis1_bhscfccpvtzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 725888 bytes
  integral cache = 31258272 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.70493
      Minimum orthogonalization residual = 0.329033
      nuclear repulsion energy =    2.1511270285

                       510 integrals
      iter     1 energy =  -24.6609662633 delta = 6.84780e-01
                       510 integrals
      iter     2 energy =  -24.7471567876 delta = 1.73042e-01
                       510 integrals
      iter     3 energy =  -24.7526977429 delta = 5.60758e-02
                       510 integrals
      iter     4 energy =  -24.7528249228 delta = 7.71668e-03
                       510 integrals
      iter     5 energy =  -24.7528265558 delta = 9.69742e-04
                       510 integrals
      iter     6 energy =  -24.7528265559 delta = 1.02427e-05

      HOMO is     3  A1 =  -0.246498
      LUMO is     1  B1 =   0.269965

      total scf energy =  -24.7528265559

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):            20     4    10    10
        Maximum orthogonalization residual = 4.13164
        Minimum orthogonalization residual = 0.00305551
        The number of electrons in the projected density = 5.99687

  nuclear repulsion energy =    2.1511270285

                567721 integrals
  iter     1 energy =  -25.0415397670 delta = 7.29772e-02
                567721 integrals
  iter     2 energy =  -25.1260742871 delta = 1.82265e-02
                567721 integrals
  iter     3 energy =  -25.1294948426 delta = 3.55246e-03
                567721 integrals
  iter     4 energy =  -25.1299032581 delta = 1.32928e-03
                567721 integrals
  iter     5 energy =  -25.1299485672 delta = 5.63671e-04
                567721 integrals
  iter     6 energy =  -25.1299493323 delta = 8.61356e-05
                567721 integrals
  iter     7 energy =  -25.1299493395 delta = 6.98289e-06
                567721 integrals
  iter     8 energy =  -25.1299493398 delta = 1.18098e-06
                567721 integrals
  iter     9 energy =  -25.1299493399 delta = 3.20313e-07
                567096 integrals
  iter    10 energy =  -25.1299493399 delta = 3.48220e-08

  HOMO is     3  A1 =  -0.347309
  LUMO is     1  B2 =   0.049234

  total scf energy =  -25.1299493399

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   B   0.0000000000   0.0000000000  -0.0031699910
       2   H   0.0000000000   0.0000000000   0.0031699910
Value of the MolecularEnergy:  -25.1299493399


  Gradient of the MolecularEnergy:
      1    0.0031699910

  Function Parameters:
    value_accuracy    = 4.484638e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.484638e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HB
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     B [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.2300000000]
      }
    )
    Atomic Masses:
       11.00931    1.00783

    Bonds:
      STRE       s1     1.23000    1    2         B-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 44
    nshell = 15
    nprim  = 26
    name = "cc-pVTZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    B    0.371080  3.811437  0.814150  0.003137  0.000197
      2    H   -0.371080  1.365112  0.005215  0.000753

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 3 0 0 0 ]

  The following keywords in "basis1_bhscfccpvtzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         1.24 1.24
  NAO:                        0.04 0.03
  calc:                       1.13 1.13
    compute gradient:         0.41 0.41
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  0.38 0.38
        contribution:         0.31 0.31
          start thread:       0.31 0.31
          stop thread:        0.00 0.00
        setup:                0.07 0.07
    vector:                   0.72 0.72
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.02 0.01
      fock:                   0.63 0.63
        accum:                0.00 0.00
        ao_gmat:              0.55 0.54
          start thread:       0.55 0.54
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.01
        setup:                0.02 0.04
        sum:                  0.00 0.00
        symm:                 0.04 0.04
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.01 0.00
        fock:                 0.00 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.00
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.07 0.07

  End Time: Sun Jan  9 18:46:29 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscfccpvtzc2v.qci0000644001335200001440000000324710250460714023575 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,0
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
cc-pVTZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscfsto2gc2v.in0000644001335200001440000000271510250460714023153 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     B     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.230000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-2G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 0 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 0 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscfsto2gc2v.out0000644001335200001440000001666010250460714023360 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n73
  Start Time: Sun Jan  9 18:46:11 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-2g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 0 ]
  nbasis = 6

  Molecular formula HB

  MPQC options:
    matrixkit     = 
    filename      = basis1_bhscfsto2gc2v
    restart_file  = basis1_bhscfsto2gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 9878 bytes
  integral cache = 31989786 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.70493
      Minimum orthogonalization residual = 0.329033
      nuclear repulsion energy =    2.1511270285

                       510 integrals
      iter     1 energy =  -24.6609662633 delta = 6.84780e-01
                       510 integrals
      iter     2 energy =  -24.7471567876 delta = 1.73042e-01
                       510 integrals
      iter     3 energy =  -24.7526977429 delta = 5.60758e-02
                       510 integrals
      iter     4 energy =  -24.7528249228 delta = 7.71668e-03
                       510 integrals
      iter     5 energy =  -24.7528265558 delta = 9.69742e-04
                       510 integrals
      iter     6 energy =  -24.7528265559 delta = 1.02427e-05

      HOMO is     3  A1 =  -0.246498
      LUMO is     1  B1 =   0.269965

      total scf energy =  -24.7528265559

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):             4     0     1     1
        Maximum orthogonalization residual = 1.71193
        Minimum orthogonalization residual = 0.323802
        The number of electrons in the projected density = 5.98133

  nuclear repulsion energy =    2.1511270285

                   510 integrals
  iter     1 energy =  -23.9986417109 delta = 7.20910e-01
                   510 integrals
  iter     2 energy =  -23.9990540866 delta = 6.89721e-03
                   510 integrals
  iter     3 energy =  -23.9990570007 delta = 8.68454e-04
                   510 integrals
  iter     4 energy =  -23.9990570353 delta = 1.47900e-04
                   510 integrals
  iter     5 energy =  -23.9990570354 delta = 9.11841e-06
                   510 integrals
  iter     6 energy =  -23.9990570354 delta = 1.23862e-07

  HOMO is     3  A1 =  -0.227694
  LUMO is     1  B1 =   0.283758

  total scf energy =  -23.9990570354

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   B   0.0000000000   0.0000000000  -0.0114946769
       2   H   0.0000000000   0.0000000000   0.0114946769
Value of the MolecularEnergy:  -23.9990570354


  Gradient of the MolecularEnergy:
      1    0.0114946769

  Function Parameters:
    value_accuracy    = 1.503298e-11 (1.000000e-08) (computed)
    gradient_accuracy = 1.503298e-09 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HB
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     B [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.2300000000]
      }
    )
    Atomic Masses:
       11.00931    1.00783

    Bonds:
      STRE       s1     1.23000    1    2         B-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 6
    nshell = 3
    nprim  = 6
    name = "STO-2G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    B    0.380424  3.815565  0.804011
      2    H   -0.380424  1.380424

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 3 0 0 0 ]

  The following keywords in "basis1_bhscfsto2gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.08 0.10
  NAO:                        0.00 0.00
  calc:                       0.05 0.05
    compute gradient:         0.01 0.00
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.00
        contribution:         0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.04 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.01 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.00
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.01 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.03 0.04

  End Time: Sun Jan  9 18:46:12 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscfsto2gc2v.qci0000644001335200001440000000324610250460714023321 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,0
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
STO-2G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscfsto3gc2v.in0000644001335200001440000000271510250460714023154 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     B     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.230000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 0 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 0 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscfsto3gc2v.out0000644001335200001440000001555610250460714023364 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n75
  Start Time: Sun Jan  9 18:46:27 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 0 ]
  nbasis = 6

  Molecular formula HB

  MPQC options:
    matrixkit     = 
    filename      = basis1_bhscfsto3gc2v
    restart_file  = basis1_bhscfsto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 12398 bytes
  integral cache = 31987266 bytes
  Using symmetric orthogonalization.
  n(basis):             4     0     1     1
  Maximum orthogonalization residual = 1.70493
  Minimum orthogonalization residual = 0.329033
  Using symmetric orthogonalization.
  n(basis):             4     0     1     1
  Maximum orthogonalization residual = 1.70493
  Minimum orthogonalization residual = 0.329033
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      Starting from core Hamiltonian guess

      nuclear repulsion energy =    2.1511270285

                       510 integrals
      iter     1 energy =  -24.6609662633 delta = 6.84780e-01
                       510 integrals
      iter     2 energy =  -24.7471567876 delta = 1.73042e-01
                       510 integrals
      iter     3 energy =  -24.7526977429 delta = 5.60758e-02
                       510 integrals
      iter     4 energy =  -24.7528249228 delta = 7.71668e-03
                       510 integrals
      iter     5 energy =  -24.7528265558 delta = 9.69742e-04
                       510 integrals
      iter     6 energy =  -24.7528265559 delta = 1.02427e-05

      HOMO is     3  A1 =  -0.246498
      LUMO is     1  B1 =   0.269965

      total scf energy =  -24.7528265559

  nuclear repulsion energy =    2.1511270285

                   510 integrals
  iter     1 energy =  -24.7528265559 delta = 7.12458e-01
                   510 integrals
  iter     2 energy =  -24.7528265559 delta = 4.56918e-10

  HOMO is     3  A1 =  -0.246498
  LUMO is     1  B1 =   0.269965

  total scf energy =  -24.7528265559

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   B   0.0000000000   0.0000000000  -0.0095734099
       2   H   0.0000000000   0.0000000000   0.0095734099
Value of the MolecularEnergy:  -24.7528265559


  Gradient of the MolecularEnergy:
      1    0.0095734099

  Function Parameters:
    value_accuracy    = 5.037863e-11 (1.000000e-08) (computed)
    gradient_accuracy = 5.037863e-09 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HB
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     B [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.2300000000]
      }
    )
    Atomic Masses:
       11.00931    1.00783

    Bonds:
      STRE       s1     1.23000    1    2         B-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 6
    nshell = 3
    nprim  = 9
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    B    0.362185  3.808950  0.828865
      2    H   -0.362185  1.362185

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 3 0 0 0 ]

  The following keywords in "basis1_bhscfsto3gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.09 0.10
  NAO:                        0.00 0.00
  calc:                       0.04 0.04
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.00
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.02 0.00
        fock:                 0.00 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.00
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.05 0.05

  End Time: Sun Jan  9 18:46:28 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscfsto3gc2v.qci0000644001335200001440000000324610250460714023322 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,0
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
STO-3G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscfsto3gsc2v.in0000644001335200001440000000271610250460714023340 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     B     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.230000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 0 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 0 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscfsto3gsc2v.out0000644001335200001440000001556310250460714023545 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n74
  Start Time: Sun Jan  9 18:46:20 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-3gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 0 ]
  nbasis = 6

  Molecular formula HB

  MPQC options:
    matrixkit     = 
    filename      = basis1_bhscfsto3gsc2v
    restart_file  = basis1_bhscfsto3gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 12398 bytes
  integral cache = 31987266 bytes
  Using symmetric orthogonalization.
  n(basis):             4     0     1     1
  Maximum orthogonalization residual = 1.70493
  Minimum orthogonalization residual = 0.329033
  Using symmetric orthogonalization.
  n(basis):             4     0     1     1
  Maximum orthogonalization residual = 1.70493
  Minimum orthogonalization residual = 0.329033
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      Starting from core Hamiltonian guess

      nuclear repulsion energy =    2.1511270285

                       510 integrals
      iter     1 energy =  -24.6609662633 delta = 6.84780e-01
                       510 integrals
      iter     2 energy =  -24.7471567876 delta = 1.73042e-01
                       510 integrals
      iter     3 energy =  -24.7526977429 delta = 5.60758e-02
                       510 integrals
      iter     4 energy =  -24.7528249228 delta = 7.71668e-03
                       510 integrals
      iter     5 energy =  -24.7528265558 delta = 9.69742e-04
                       510 integrals
      iter     6 energy =  -24.7528265559 delta = 1.02427e-05

      HOMO is     3  A1 =  -0.246498
      LUMO is     1  B1 =   0.269965

      total scf energy =  -24.7528265559

  nuclear repulsion energy =    2.1511270285

                   510 integrals
  iter     1 energy =  -24.7528265559 delta = 7.12458e-01
                   510 integrals
  iter     2 energy =  -24.7528265559 delta = 4.56918e-10

  HOMO is     3  A1 =  -0.246498
  LUMO is     1  B1 =   0.269965

  total scf energy =  -24.7528265559

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   B   0.0000000000   0.0000000000  -0.0095734099
       2   H   0.0000000000   0.0000000000   0.0095734099
Value of the MolecularEnergy:  -24.7528265559


  Gradient of the MolecularEnergy:
      1    0.0095734099

  Function Parameters:
    value_accuracy    = 5.037863e-11 (1.000000e-08) (computed)
    gradient_accuracy = 5.037863e-09 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HB
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     B [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.2300000000]
      }
    )
    Atomic Masses:
       11.00931    1.00783

    Bonds:
      STRE       s1     1.23000    1    2         B-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 6
    nshell = 3
    nprim  = 9
    name = "STO-3G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    B    0.362185  3.808950  0.828865
      2    H   -0.362185  1.362185

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 3 0 0 0 ]

  The following keywords in "basis1_bhscfsto3gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.07 0.09
  NAO:                        0.00 0.00
  calc:                       0.04 0.04
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.00
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
      vector:                 0.01 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.01 0.01
          accum:              0.00 0.00
          ao_gmat:            0.01 0.00
            start thread:     0.01 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.03 0.05

  End Time: Sun Jan  9 18:46:20 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_bhscfsto3gsc2v.qci0000644001335200001440000000324710250460714023506 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,0
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
STO-3G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf321gc2v.in0000644001335200001440000000302410250460715022647 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 1 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 1 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf321gc2v.out0000644001335200001440000002044010250460715023051 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n80
  Start Time: Sun Jan  9 18:46:23 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 1 ]
  nbasis = 13

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = basis1_ch2scf321gc2v
    restart_file  = basis1_ch2scf321gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15980 bytes
  integral cache = 31982564 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      nuclear repulsion energy =    6.0343091106

                       565 integrals
      iter     1 energy =  -38.1977830172 delta = 6.27826e-01
                       565 integrals
      iter     2 energy =  -38.3633963150 delta = 1.95266e-01
                       565 integrals
      iter     3 energy =  -38.3714867545 delta = 5.20886e-02
                       565 integrals
      iter     4 energy =  -38.3719907171 delta = 1.64021e-02
                       565 integrals
      iter     5 energy =  -38.3720025645 delta = 2.47037e-03
                       565 integrals
      iter     6 energy =  -38.3720027017 delta = 2.35177e-04
                       565 integrals
      iter     7 energy =  -38.3720027017 delta = 2.15801e-06

      HOMO is     3  A1 =  -0.315665
      LUMO is     1  B1 =   0.224669

      total scf energy =  -38.3720027017

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(basis):             7     0     2     4
        Maximum orthogonalization residual = 3.26552
        Minimum orthogonalization residual = 0.0501401
        The number of electrons in the projected density = 7.98467

  nuclear repulsion energy =    6.0343091106

                  3994 integrals
  iter     1 energy =  -38.5843658489 delta = 2.75433e-01
                  3994 integrals
  iter     2 energy =  -38.6475379115 delta = 5.68414e-02
                  3993 integrals
  iter     3 energy =  -38.6512472914 delta = 8.54481e-03
                  3994 integrals
  iter     4 energy =  -38.6515693002 delta = 3.65958e-03
                  3992 integrals
  iter     5 energy =  -38.6515911158 delta = 1.09100e-03
                  3994 integrals
  iter     6 energy =  -38.6515913897 delta = 1.18160e-04
                  3993 integrals
  iter     7 energy =  -38.6515914039 delta = 3.57903e-05
                  3992 integrals
  iter     8 energy =  -38.6515914056 delta = 2.13911e-05
                  3994 integrals
  iter     9 energy =  -38.6515914059 delta = 1.41401e-06
                  3992 integrals
  iter    10 energy =  -38.6515914059 delta = 1.65824e-07
                  3994 integrals
  iter    11 energy =  -38.6515914059 delta = 1.25399e-08

  HOMO is     3  A1 =  -0.380250
  LUMO is     1  B1 =   0.074756

  total scf energy =  -38.6515914059

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.0097945622
       2   H  -0.0000000000  -0.0008495285   0.0048972811
       3   H  -0.0000000000   0.0008495285   0.0048972811
Value of the MolecularEnergy:  -38.6515914059


  Gradient of the MolecularEnergy:
      1    0.0074677466
      2   -0.0062099015

  Function Parameters:
    value_accuracy    = 8.121021e-10 (1.000000e-08) (computed)
    gradient_accuracy = 8.121021e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 13
    nshell = 7
    nprim  = 12
    name = "3-21G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    C   -0.133338  3.610287  2.523051
      2    H    0.066669  0.933331
      3    H    0.066669  0.933331

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    docc = [ 3 0 0 1 ]

  The following keywords in "basis1_ch2scf321gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.15 0.16
  NAO:                        0.01 0.01
  calc:                       0.08 0.09
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.00 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.07 0.08
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.03 0.03
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
      vector:                 0.03 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.02 0.00
        fock:                 0.00 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.00
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.06 0.06

  End Time: Sun Jan  9 18:46:23 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf321gc2v.qci0000644001335200001440000000327710250460715023027 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,1
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
3-21G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf321gsc2v.in0000644001335200001440000000302510250460715023033 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 1 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 1 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf321gsc2v.out0000644001335200001440000002044510250460715023241 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n68
  Start Time: Sun Jan  9 18:46:15 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 1 ]
  nbasis = 13

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = basis1_ch2scf321gsc2v
    restart_file  = basis1_ch2scf321gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15980 bytes
  integral cache = 31982564 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      nuclear repulsion energy =    6.0343091106

                       565 integrals
      iter     1 energy =  -38.1977830172 delta = 6.27826e-01
                       565 integrals
      iter     2 energy =  -38.3633963150 delta = 1.95266e-01
                       565 integrals
      iter     3 energy =  -38.3714867545 delta = 5.20886e-02
                       565 integrals
      iter     4 energy =  -38.3719907171 delta = 1.64021e-02
                       565 integrals
      iter     5 energy =  -38.3720025645 delta = 2.47037e-03
                       565 integrals
      iter     6 energy =  -38.3720027017 delta = 2.35177e-04
                       565 integrals
      iter     7 energy =  -38.3720027017 delta = 2.15801e-06

      HOMO is     3  A1 =  -0.315665
      LUMO is     1  B1 =   0.224669

      total scf energy =  -38.3720027017

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(basis):             7     0     2     4
        Maximum orthogonalization residual = 3.26552
        Minimum orthogonalization residual = 0.0501401
        The number of electrons in the projected density = 7.98467

  nuclear repulsion energy =    6.0343091106

                  3994 integrals
  iter     1 energy =  -38.5843658489 delta = 2.75433e-01
                  3994 integrals
  iter     2 energy =  -38.6475379115 delta = 5.68414e-02
                  3993 integrals
  iter     3 energy =  -38.6512472914 delta = 8.54481e-03
                  3994 integrals
  iter     4 energy =  -38.6515693002 delta = 3.65958e-03
                  3992 integrals
  iter     5 energy =  -38.6515911158 delta = 1.09100e-03
                  3994 integrals
  iter     6 energy =  -38.6515913897 delta = 1.18160e-04
                  3993 integrals
  iter     7 energy =  -38.6515914039 delta = 3.57903e-05
                  3992 integrals
  iter     8 energy =  -38.6515914056 delta = 2.13911e-05
                  3994 integrals
  iter     9 energy =  -38.6515914059 delta = 1.41401e-06
                  3992 integrals
  iter    10 energy =  -38.6515914059 delta = 1.65824e-07
                  3994 integrals
  iter    11 energy =  -38.6515914059 delta = 1.25399e-08

  HOMO is     3  A1 =  -0.380250
  LUMO is     1  B1 =   0.074756

  total scf energy =  -38.6515914059

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.0097945622
       2   H  -0.0000000000  -0.0008495285   0.0048972811
       3   H  -0.0000000000   0.0008495285   0.0048972811
Value of the MolecularEnergy:  -38.6515914059


  Gradient of the MolecularEnergy:
      1    0.0074677466
      2   -0.0062099015

  Function Parameters:
    value_accuracy    = 8.121021e-10 (1.000000e-08) (computed)
    gradient_accuracy = 8.121021e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 13
    nshell = 7
    nprim  = 12
    name = "3-21G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    C   -0.133338  3.610287  2.523051
      2    H    0.066669  0.933331
      3    H    0.066669  0.933331

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    docc = [ 3 0 0 1 ]

  The following keywords in "basis1_ch2scf321gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.13 0.17
  NAO:                        0.00 0.01
  calc:                       0.09 0.09
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.00 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.07 0.08
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.03 0.03
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
      vector:                 0.03 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.02 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.00
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.01 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.01 0.00
  input:                      0.04 0.08

  End Time: Sun Jan  9 18:46:15 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf321gsc2v.qci0000644001335200001440000000330010250460715023175 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,1
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
3-21G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf321ppgc2v.in0000644001335200001440000000302610250460715023211 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21++G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 1 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 1 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf321ppgc2v.out0000644001335200001440000002060610250460715023415 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n76
  Start Time: Sun Jan  9 18:46:14 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21PPg.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 1 ]
  nbasis = 19

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = basis1_ch2scf321ppgc2v
    restart_file  = basis1_ch2scf321ppgc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 20567 bytes
  integral cache = 31976393 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      nuclear repulsion energy =    6.0343091106

                       565 integrals
      iter     1 energy =  -38.1977830172 delta = 6.27826e-01
                       565 integrals
      iter     2 energy =  -38.3633963150 delta = 1.95266e-01
                       565 integrals
      iter     3 energy =  -38.3714867545 delta = 5.20886e-02
                       565 integrals
      iter     4 energy =  -38.3719907171 delta = 1.64021e-02
                       565 integrals
      iter     5 energy =  -38.3720025645 delta = 2.47037e-03
                       565 integrals
      iter     6 energy =  -38.3720027017 delta = 2.35177e-04
                       565 integrals
      iter     7 energy =  -38.3720027017 delta = 2.15801e-06

      HOMO is     3  A1 =  -0.315665
      LUMO is     1  B1 =   0.224669

      total scf energy =  -38.3720027017

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(basis):            10     0     3     6
        Maximum orthogonalization residual = 4.89408
        Minimum orthogonalization residual = 0.00900167
        The number of electrons in the projected density = 7.9874

  nuclear repulsion energy =    6.0343091106

                 14902 integrals
  iter     1 energy =  -38.5865144885 delta = 1.94276e-01
                 14902 integrals
  iter     2 energy =  -38.6528654196 delta = 3.89221e-02
                 14902 integrals
  iter     3 energy =  -38.6580650835 delta = 8.11838e-03
                 14901 integrals
  iter     4 energy =  -38.6588231013 delta = 3.89252e-03
                 14902 integrals
  iter     5 energy =  -38.6589226162 delta = 1.71574e-03
                 14901 integrals
  iter     6 energy =  -38.6589255732 delta = 3.06229e-04
                 14902 integrals
  iter     7 energy =  -38.6589256151 delta = 3.40517e-05
                 14902 integrals
  iter     8 energy =  -38.6589256156 delta = 4.25301e-06
                 14902 integrals
  iter     9 energy =  -38.6589256156 delta = 6.08857e-07
                 14902 integrals
  iter    10 energy =  -38.6589256156 delta = 2.26253e-07
                 14902 integrals
  iter    11 energy =  -38.6589256156 delta = 2.68302e-08
                 14902 integrals
  iter    12 energy =  -38.6589256156 delta = 1.02139e-08

  HOMO is     3  A1 =  -0.390358
  LUMO is     1  B1 =   0.022310

  total scf energy =  -38.6589256156

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.0138020249
       2   H  -0.0000000000  -0.0010137628   0.0069010125
       3   H  -0.0000000000   0.0010137628   0.0069010125
Value of the MolecularEnergy:  -38.6589256156


  Gradient of the MolecularEnergy:
      1    0.0105787388
      2   -0.0084405625

  Function Parameters:
    value_accuracy    = 2.764090e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.764090e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 19
    nshell = 10
    nprim  = 15
    name = "3-21++G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    C   -0.122737  3.612578  2.510159
      2    H    0.061368  0.938632
      3    H    0.061368  0.938632

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    docc = [ 3 0 0 1 ]

  The following keywords in "basis1_ch2scf321ppgc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.18 0.19
  NAO:                        0.01 0.01
  calc:                       0.13 0.13
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.11 0.10
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.07 0.05
        accum:                0.00 0.00
        ao_gmat:              0.03 0.02
          start thread:       0.03 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.03 0.02
      vector:                 0.03 0.02
        density:              0.01 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.01 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.00
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.01 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.04 0.05

  End Time: Sun Jan  9 18:46:14 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf321ppgc2v.qci0000644001335200001440000000330110250460715023353 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,1
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
3-21++G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf321ppgsc2v.in0000644001335200001440000000302710250460715023375 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21++G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 1 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 1 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf321ppgsc2v.out0000644001335200001440000002061310250460715023576 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n73
  Start Time: Sun Jan  9 18:46:13 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21PPgS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 1 ]
  nbasis = 19

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = basis1_ch2scf321ppgsc2v
    restart_file  = basis1_ch2scf321ppgsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 20567 bytes
  integral cache = 31976393 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      nuclear repulsion energy =    6.0343091106

                       565 integrals
      iter     1 energy =  -38.1977830172 delta = 6.27826e-01
                       565 integrals
      iter     2 energy =  -38.3633963150 delta = 1.95266e-01
                       565 integrals
      iter     3 energy =  -38.3714867545 delta = 5.20886e-02
                       565 integrals
      iter     4 energy =  -38.3719907171 delta = 1.64021e-02
                       565 integrals
      iter     5 energy =  -38.3720025645 delta = 2.47037e-03
                       565 integrals
      iter     6 energy =  -38.3720027017 delta = 2.35177e-04
                       565 integrals
      iter     7 energy =  -38.3720027017 delta = 2.15801e-06

      HOMO is     3  A1 =  -0.315665
      LUMO is     1  B1 =   0.224669

      total scf energy =  -38.3720027017

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(basis):            10     0     3     6
        Maximum orthogonalization residual = 4.89408
        Minimum orthogonalization residual = 0.00900167
        The number of electrons in the projected density = 7.9874

  nuclear repulsion energy =    6.0343091106

                 14902 integrals
  iter     1 energy =  -38.5865144885 delta = 1.94276e-01
                 14902 integrals
  iter     2 energy =  -38.6528654196 delta = 3.89221e-02
                 14902 integrals
  iter     3 energy =  -38.6580650835 delta = 8.11838e-03
                 14901 integrals
  iter     4 energy =  -38.6588231013 delta = 3.89252e-03
                 14902 integrals
  iter     5 energy =  -38.6589226162 delta = 1.71574e-03
                 14901 integrals
  iter     6 energy =  -38.6589255732 delta = 3.06229e-04
                 14902 integrals
  iter     7 energy =  -38.6589256151 delta = 3.40517e-05
                 14902 integrals
  iter     8 energy =  -38.6589256156 delta = 4.25301e-06
                 14902 integrals
  iter     9 energy =  -38.6589256156 delta = 6.08857e-07
                 14902 integrals
  iter    10 energy =  -38.6589256156 delta = 2.26253e-07
                 14902 integrals
  iter    11 energy =  -38.6589256156 delta = 2.68302e-08
                 14902 integrals
  iter    12 energy =  -38.6589256156 delta = 1.02139e-08

  HOMO is     3  A1 =  -0.390358
  LUMO is     1  B1 =   0.022310

  total scf energy =  -38.6589256156

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.0138020249
       2   H  -0.0000000000  -0.0010137628   0.0069010125
       3   H  -0.0000000000   0.0010137628   0.0069010125
Value of the MolecularEnergy:  -38.6589256156


  Gradient of the MolecularEnergy:
      1    0.0105787388
      2   -0.0084405625

  Function Parameters:
    value_accuracy    = 2.764090e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.764090e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 19
    nshell = 10
    nprim  = 15
    name = "3-21++G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    C   -0.122737  3.612578  2.510159
      2    H    0.061368  0.938632
      3    H    0.061368  0.938632

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    docc = [ 3 0 0 1 ]

  The following keywords in "basis1_ch2scf321ppgsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.19 0.19
  NAO:                        0.01 0.01
  calc:                       0.13 0.13
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.00
    vector:                   0.10 0.10
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.01
      fock:                   0.04 0.05
        accum:                0.00 0.00
        ao_gmat:              0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.02
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.02 0.01
          accum:              0.00 0.00
          ao_gmat:            0.01 0.00
            start thread:     0.01 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.01 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.05 0.05

  End Time: Sun Jan  9 18:46:13 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf321ppgsc2v.qci0000644001335200001440000000330210250460715023537 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,1
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
3-21++G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf431gc2v.in0000644001335200001440000000302410250460715022651 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "4-31G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 1 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 1 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf431gc2v.out0000644001335200001440000002030510250460715023053 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n74
  Start Time: Sun Jan  9 18:46:22 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/4-31g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 1 ]
  nbasis = 13

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = basis1_ch2scf431gc2v
    restart_file  = basis1_ch2scf431gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 22252 bytes
  integral cache = 31976292 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      nuclear repulsion energy =    6.0343091106

                       565 integrals
      iter     1 energy =  -38.1977830172 delta = 6.27826e-01
                       565 integrals
      iter     2 energy =  -38.3633963150 delta = 1.95266e-01
                       565 integrals
      iter     3 energy =  -38.3714867545 delta = 5.20886e-02
                       565 integrals
      iter     4 energy =  -38.3719907171 delta = 1.64021e-02
                       565 integrals
      iter     5 energy =  -38.3720025645 delta = 2.47037e-03
                       565 integrals
      iter     6 energy =  -38.3720027017 delta = 2.35177e-04
                       565 integrals
      iter     7 energy =  -38.3720027017 delta = 2.15801e-06

      HOMO is     3  A1 =  -0.315665
      LUMO is     1  B1 =   0.224669

      total scf energy =  -38.3720027017

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(basis):             7     0     2     4
        Maximum orthogonalization residual = 3.44392
        Minimum orthogonalization residual = 0.0399997
        The number of electrons in the projected density = 7.99178

  nuclear repulsion energy =    6.0343091106

                  3994 integrals
  iter     1 energy =  -38.7518696748 delta = 2.70651e-01
                  3994 integrals
  iter     2 energy =  -38.8059974731 delta = 5.29301e-02
                  3994 integrals
  iter     3 energy =  -38.8095617802 delta = 8.34559e-03
                  3994 integrals
  iter     4 energy =  -38.8099223910 delta = 4.02119e-03
                  3994 integrals
  iter     5 energy =  -38.8099451048 delta = 1.02346e-03
                  3994 integrals
  iter     6 energy =  -38.8099455708 delta = 1.71170e-04
                  3994 integrals
  iter     7 energy =  -38.8099455902 delta = 4.13875e-05
                  3994 integrals
  iter     8 energy =  -38.8099455923 delta = 2.02766e-05
                  3994 integrals
  iter     9 energy =  -38.8099455924 delta = 2.45546e-06
                  3994 integrals
  iter    10 energy =  -38.8099455924 delta = 1.44405e-07

  HOMO is     3  A1 =  -0.378028
  LUMO is     1  B1 =   0.076227

  total scf energy =  -38.8099455924

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.0122666737
       2   H  -0.0000000000  -0.0006910138   0.0061333368
       3   H  -0.0000000000   0.0006910138   0.0061333368
Value of the MolecularEnergy:  -38.8099455924


  Gradient of the MolecularEnergy:
      1    0.0094655663
      2   -0.0071464589

  Function Parameters:
    value_accuracy    = 8.931604e-09 (1.000000e-08) (computed)
    gradient_accuracy = 8.931604e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 13
    nshell = 7
    nprim  = 16
    name = "4-31G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    C   -0.159128  3.609721  2.549406
      2    H    0.079564  0.920436
      3    H    0.079564  0.920436

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    docc = [ 3 0 0 1 ]

  The following keywords in "basis1_ch2scf431gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.15 0.15
  NAO:                        0.01 0.01
  calc:                       0.10 0.10
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.00 0.01
    vector:                   0.08 0.08
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.01
      fock:                   0.02 0.03
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01
      vector:                 0.02 0.02
        density:              0.01 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.01 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.00
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.01 0.00
  input:                      0.04 0.05

  End Time: Sun Jan  9 18:46:22 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf431gc2v.qci0000644001335200001440000000327710250460715023031 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,1
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
4-31G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf6311gc2v.in0000644001335200001440000000302510250460715022735 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 1 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 1 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf6311gc2v.out0000644001335200001440000002060010250460715023134 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n80
  Start Time: Sun Jan  9 18:46:25 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 1 ]
  nbasis = 19

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = basis1_ch2scf6311gc2v
    restart_file  = basis1_ch2scf6311gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 32663 bytes
  integral cache = 31964297 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      nuclear repulsion energy =    6.0343091106

                       565 integrals
      iter     1 energy =  -38.1977830172 delta = 6.27826e-01
                       565 integrals
      iter     2 energy =  -38.3633963150 delta = 1.95266e-01
                       565 integrals
      iter     3 energy =  -38.3714867545 delta = 5.20886e-02
                       565 integrals
      iter     4 energy =  -38.3719907171 delta = 1.64021e-02
                       565 integrals
      iter     5 energy =  -38.3720025645 delta = 2.47037e-03
                       565 integrals
      iter     6 energy =  -38.3720027017 delta = 2.35177e-04
                       565 integrals
      iter     7 energy =  -38.3720027017 delta = 2.15801e-06

      HOMO is     3  A1 =  -0.315665
      LUMO is     1  B1 =   0.224669

      total scf energy =  -38.3720027017

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(basis):            10     0     3     6
        Maximum orthogonalization residual = 4.41476
        Minimum orthogonalization residual = 0.035149
        The number of electrons in the projected density = 7.99561

  nuclear repulsion energy =    6.0343091106

                 14889 integrals
  iter     1 energy =  -38.7906513149 delta = 1.31112e-01
                 14901 integrals
  iter     2 energy =  -38.8587994490 delta = 3.75664e-02
                 14896 integrals
  iter     3 energy =  -38.8634385658 delta = 7.97344e-03
                 14902 integrals
  iter     4 energy =  -38.8638950802 delta = 2.86451e-03
                 14898 integrals
  iter     5 energy =  -38.8639457656 delta = 1.03319e-03
                 14902 integrals
  iter     6 energy =  -38.8639471070 delta = 1.96862e-04
                 14896 integrals
  iter     7 energy =  -38.8639471325 delta = 2.90943e-05
                 14902 integrals
  iter     8 energy =  -38.8639471331 delta = 2.64855e-06
                 14898 integrals
  iter     9 energy =  -38.8639471331 delta = 5.25204e-07
                 14902 integrals
  iter    10 energy =  -38.8639471331 delta = 1.98917e-07
                 14893 integrals
  iter    11 energy =  -38.8639471331 delta = 6.02469e-08
                 14902 integrals
  iter    12 energy =  -38.8639471331 delta = 1.00179e-08

  HOMO is     3  A1 =  -0.386432
  LUMO is     1  B1 =   0.054818

  total scf energy =  -38.8639471331

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0117883568
       2   H  -0.0000000000  -0.0016454126   0.0058941784
       3   H  -0.0000000000   0.0016454126   0.0058941784
Value of the MolecularEnergy:  -38.8639471331


  Gradient of the MolecularEnergy:
      1    0.0087991544
      2   -0.0085276949

  Function Parameters:
    value_accuracy    = 4.699410e-10 (1.000000e-08) (computed)
    gradient_accuracy = 4.699410e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 19
    nshell = 10
    nprim  = 21
    name = "6-311G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    C   -0.052125  3.614114  2.438011
      2    H    0.026063  0.973937
      3    H    0.026063  0.973937

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    docc = [ 3 0 0 1 ]

  The following keywords in "basis1_ch2scf6311gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.22 0.22
  NAO:                        0.01 0.01
  calc:                       0.15 0.15
    compute gradient:         0.04 0.04
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.03 0.03
        contribution:         0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.11 0.11
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.07 0.06
        accum:                0.00 0.00
        ao_gmat:              0.03 0.02
          start thread:       0.03 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.03 0.02
      vector:                 0.03 0.02
        density:              0.00 0.00
        evals:                0.01 0.00
        extrap:               0.01 0.00
        fock:                 0.00 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.00
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.06 0.06

  End Time: Sun Jan  9 18:46:25 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf6311gc2v.qci0000644001335200001440000000330010250460715023077 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,1
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-311G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf6311gsc2v.in0000644001335200001440000000302610250460715023121 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 1 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 1 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf6311gsc2v.out0000644001335200001440000002050010250460715023316 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n68
  Start Time: Sun Jan  9 18:46:17 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 1 ]
  nbasis = 24

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = basis1_ch2scf6311gsc2v
    restart_file  = basis1_ch2scf6311gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 125106 bytes
  integral cache = 31870094 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      nuclear repulsion energy =    6.0343091106

                       565 integrals
      iter     1 energy =  -38.1977830172 delta = 6.27826e-01
                       565 integrals
      iter     2 energy =  -38.3633963150 delta = 1.95266e-01
                       565 integrals
      iter     3 energy =  -38.3714867545 delta = 5.20886e-02
                       565 integrals
      iter     4 energy =  -38.3719907171 delta = 1.64021e-02
                       565 integrals
      iter     5 energy =  -38.3720025645 delta = 2.47037e-03
                       565 integrals
      iter     6 energy =  -38.3720027017 delta = 2.35177e-04
                       565 integrals
      iter     7 energy =  -38.3720027017 delta = 2.15801e-06

      HOMO is     3  A1 =  -0.315665
      LUMO is     1  B1 =   0.224669

      total scf energy =  -38.3720027017

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(basis):            12     1     4     7
        Maximum orthogonalization residual = 4.42744
        Minimum orthogonalization residual = 0.0328592
        The number of electrons in the projected density = 7.99561

  nuclear repulsion energy =    6.0343091106

                 38209 integrals
  iter     1 energy =  -38.7909424703 delta = 1.04317e-01
                 39046 integrals
  iter     2 energy =  -38.8785999304 delta = 3.06717e-02
                 39033 integrals
  iter     3 energy =  -38.8831283618 delta = 6.38129e-03
                 39047 integrals
  iter     4 energy =  -38.8835591056 delta = 2.23555e-03
                 39038 integrals
  iter     5 energy =  -38.8836036316 delta = 7.22800e-04
                 39047 integrals
  iter     6 energy =  -38.8836052977 delta = 1.69047e-04
                 38981 integrals
  iter     7 energy =  -38.8836053164 delta = 1.79638e-05
                 39047 integrals
  iter     8 energy =  -38.8836053170 delta = 2.59371e-06
                 39013 integrals
  iter     9 energy =  -38.8836053170 delta = 8.42086e-07
                 38982 integrals
  iter    10 energy =  -38.8836053170 delta = 3.52685e-07
                 39047 integrals
  iter    11 energy =  -38.8836053170 delta = 5.58743e-08

  HOMO is     3  A1 =  -0.392907
  LUMO is     1  B1 =   0.058118

  total scf energy =  -38.8836053170

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.0112779478
       2   H  -0.0000000000   0.0042016509   0.0056389739
       3   H  -0.0000000000  -0.0042016509   0.0056389739
Value of the MolecularEnergy:  -38.8836053170


  Gradient of the MolecularEnergy:
      1    0.0101680801
      2    0.0016110804

  Function Parameters:
    value_accuracy    = 2.466784e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.466784e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 24
    nshell = 11
    nprim  = 22
    name = "6-311G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    C   -0.060107  3.605546  2.442554  0.012007
      2    H    0.030054  0.969946
      3    H    0.030054  0.969946

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    docc = [ 3 0 0 1 ]

  The following keywords in "basis1_ch2scf6311gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.26 0.29
  NAO:                        0.01 0.02
  calc:                       0.21 0.21
    compute gradient:         0.06 0.06
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.05 0.04
        contribution:         0.03 0.03
          start thread:       0.03 0.03
          stop thread:        0.00 0.00
        setup:                0.02 0.02
    vector:                   0.15 0.15
      density:                0.02 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   0.08 0.09
        accum:                0.00 0.00
        ao_gmat:              0.05 0.05
          start thread:       0.05 0.05
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.02
        sum:                  0.00 0.00
        symm:                 0.01 0.02
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.02 0.01
          accum:              0.00 0.00
          ao_gmat:            0.01 0.00
            start thread:     0.01 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.01 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.04 0.06

  End Time: Sun Jan  9 18:46:17 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf6311gsc2v.qci0000644001335200001440000000330110250460715023263 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,1
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-311G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf6311gssc2v.in0000644001335200001440000000302710250460715023305 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 1 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 1 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf6311gssc2v.out0000644001335200001440000002052710250460715023512 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n82
  Start Time: Sun Jan  9 18:48:37 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311gSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 1 ]
  nbasis = 30

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = basis1_ch2scf6311gssc2v
    restart_file  = basis1_ch2scf6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 130299 bytes
  integral cache = 31862261 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      nuclear repulsion energy =    6.0343091106

                       565 integrals
      iter     1 energy =  -38.1977830172 delta = 6.27826e-01
                       565 integrals
      iter     2 energy =  -38.3633963150 delta = 1.95266e-01
                       565 integrals
      iter     3 energy =  -38.3714867545 delta = 5.20886e-02
                       565 integrals
      iter     4 energy =  -38.3719907171 delta = 1.64021e-02
                       565 integrals
      iter     5 energy =  -38.3720025645 delta = 2.47037e-03
                       565 integrals
      iter     6 energy =  -38.3720027017 delta = 2.35177e-04
                       565 integrals
      iter     7 energy =  -38.3720027017 delta = 2.15801e-06

      HOMO is     3  A1 =  -0.315665
      LUMO is     1  B1 =   0.224669

      total scf energy =  -38.3720027017

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(basis):            14     2     5     9
        Maximum orthogonalization residual = 4.53026
        Minimum orthogonalization residual = 0.02293
        The number of electrons in the projected density = 7.99572

  nuclear repulsion energy =    6.0343091106

                 76005 integrals
  iter     1 energy =  -38.7909411425 delta = 8.30775e-02
                 76171 integrals
  iter     2 energy =  -38.8821128208 delta = 2.50585e-02
                 76161 integrals
  iter     3 energy =  -38.8868735216 delta = 5.05166e-03
                 76172 integrals
  iter     4 energy =  -38.8873046303 delta = 1.76267e-03
                 76159 integrals
  iter     5 energy =  -38.8873536817 delta = 5.96926e-04
                 76172 integrals
  iter     6 energy =  -38.8873558124 delta = 1.51936e-04
                 76126 integrals
  iter     7 energy =  -38.8873558399 delta = 1.80351e-05
                 76172 integrals
  iter     8 energy =  -38.8873558405 delta = 2.19327e-06
                 76161 integrals
  iter     9 energy =  -38.8873558406 delta = 5.67217e-07
                 76121 integrals
  iter    10 energy =  -38.8873558406 delta = 2.86358e-07
                 76172 integrals
  iter    11 energy =  -38.8873558406 delta = 5.20467e-08

  HOMO is     3  A1 =  -0.392579
  LUMO is     1  B1 =   0.058159

  total scf energy =  -38.8873558406

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.0098034897
       2   H  -0.0000000000   0.0033513249   0.0049017448
       3   H  -0.0000000000  -0.0033513249   0.0049017448
Value of the MolecularEnergy:  -38.8873558406


  Gradient of the MolecularEnergy:
      1    0.0087475266
      2    0.0008913057

  Function Parameters:
    value_accuracy    = 2.574201e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.574201e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 30
    nshell = 13
    nprim  = 24
    name = "6-311G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    C   -0.065555  3.604554  2.450063  0.010937
      2    H    0.032777  0.965482  0.001741
      3    H    0.032777  0.965482  0.001741

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    docc = [ 3 0 0 1 ]

  The following keywords in "basis1_ch2scf6311gssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.37 0.38
  NAO:                        0.02 0.02
  calc:                       0.29 0.29
    compute gradient:         0.09 0.09
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.01
      two electron gradient:  0.08 0.07
        contribution:         0.06 0.06
          start thread:       0.06 0.06
          stop thread:        0.00 0.00
        setup:                0.02 0.02
    vector:                   0.20 0.20
      density:                0.01 0.00
      evals:                  0.01 0.01
      extrap:                 0.00 0.01
      fock:                   0.14 0.14
        accum:                0.00 0.00
        ao_gmat:              0.09 0.09
          start thread:       0.08 0.09
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.01 0.02
        sum:                  0.00 0.00
        symm:                 0.03 0.02
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.02 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.00
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.02 0.00
  input:                      0.06 0.07

  End Time: Sun Jan  9 18:48:38 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf6311gssc2v.qci0000644001335200001440000000330210250460715023447 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,1
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-311G**
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf6311ppgssc2v.in0000644001335200001440000000303110250460715023640 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 1 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 1 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf6311ppgssc2v.out0000644001335200001440000002054410250460715024051 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n78
  Start Time: Sun Jan  9 18:46:31 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311PPgSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 1 ]
  nbasis = 36

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = basis1_ch2scf6311ppgssc2v
    restart_file  = basis1_ch2scf6311ppgssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 138936 bytes
  integral cache = 31850408 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      nuclear repulsion energy =    6.0343091106

                       565 integrals
      iter     1 energy =  -38.1977830172 delta = 6.27826e-01
                       565 integrals
      iter     2 energy =  -38.3633963150 delta = 1.95266e-01
                       565 integrals
      iter     3 energy =  -38.3714867545 delta = 5.20886e-02
                       565 integrals
      iter     4 energy =  -38.3719907171 delta = 1.64021e-02
                       565 integrals
      iter     5 energy =  -38.3720025645 delta = 2.47037e-03
                       565 integrals
      iter     6 energy =  -38.3720027017 delta = 2.35177e-04
                       565 integrals
      iter     7 energy =  -38.3720027017 delta = 2.15801e-06

      HOMO is     3  A1 =  -0.315665
      LUMO is     1  B1 =   0.224669

      total scf energy =  -38.3720027017

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(basis):            17     2     6    11
        Maximum orthogonalization residual = 6.22505
        Minimum orthogonalization residual = 0.00429792
        The number of electrons in the projected density = 7.99693

  nuclear repulsion energy =    6.0343091106

                150926 integrals
  iter     1 energy =  -38.7937146895 delta = 7.03204e-02
                150928 integrals
  iter     2 energy =  -38.8827601081 delta = 1.96735e-02
                150927 integrals
  iter     3 energy =  -38.8880911021 delta = 4.79632e-03
                150928 integrals
  iter     4 energy =  -38.8887462901 delta = 1.77466e-03
                150918 integrals
  iter     5 energy =  -38.8888366252 delta = 6.81744e-04
                150918 integrals
  iter     6 energy =  -38.8888429170 delta = 1.95542e-04
                150928 integrals
  iter     7 energy =  -38.8888430368 delta = 2.74642e-05
                150917 integrals
  iter     8 energy =  -38.8888430378 delta = 3.09933e-06
                150928 integrals
  iter     9 energy =  -38.8888430379 delta = 7.24305e-07
                150926 integrals
  iter    10 energy =  -38.8888430379 delta = 1.94056e-07
                150928 integrals
  iter    11 energy =  -38.8888430379 delta = 2.60404e-08

  HOMO is     3  A1 =  -0.395505
  LUMO is     1  B1 =   0.027646

  total scf energy =  -38.8888430379

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0109180537
       2   H  -0.0000000000   0.0033031788   0.0054590269
       3   H  -0.0000000000  -0.0033031788   0.0054590269
Value of the MolecularEnergy:  -38.8888430379


  Gradient of the MolecularEnergy:
      1    0.0096120143
      2    0.0002667335

  Function Parameters:
    value_accuracy    = 5.645932e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.645932e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 36
    nshell = 16
    nprim  = 27
    name = "6-311++G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    C   -0.072438  3.605882  2.456279  0.010277
      2    H    0.036219  0.962076  0.001705
      3    H    0.036219  0.962076  0.001705

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    docc = [ 3 0 0 1 ]

  The following keywords in "basis1_ch2scf6311ppgssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.51 0.54
  NAO:                        0.02 0.03
  calc:                       0.45 0.45
    compute gradient:         0.14 0.14
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.12 0.12
        contribution:         0.09 0.10
          start thread:       0.09 0.10
          stop thread:        0.00 0.00
        setup:                0.03 0.02
    vector:                   0.31 0.31
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.00 0.01
      fock:                   0.26 0.24
        accum:                0.00 0.00
        ao_gmat:              0.21 0.18
          start thread:       0.21 0.18
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.02
        sum:                  0.00 0.00
        symm:                 0.03 0.03
      vector:                 0.03 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.02 0.00
        fock:                 0.00 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.00
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.03 0.05

  End Time: Sun Jan  9 18:46:31 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf6311ppgssc2v.qci0000644001335200001440000000330410250460715024011 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,1
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-311++G**
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf631gc2v.in0000644001335200001440000000302410250460715022653 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 1 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 1 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf631gc2v.out0000644001335200001440000002043510250460715023061 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n76
  Start Time: Sun Jan  9 18:46:16 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 1 ]
  nbasis = 13

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = basis1_ch2scf631gc2v
    restart_file  = basis1_ch2scf631gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 26060 bytes
  integral cache = 31972484 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      nuclear repulsion energy =    6.0343091106

                       565 integrals
      iter     1 energy =  -38.1977830172 delta = 6.27826e-01
                       565 integrals
      iter     2 energy =  -38.3633963150 delta = 1.95266e-01
                       565 integrals
      iter     3 energy =  -38.3714867545 delta = 5.20886e-02
                       565 integrals
      iter     4 energy =  -38.3719907171 delta = 1.64021e-02
                       565 integrals
      iter     5 energy =  -38.3720025645 delta = 2.47037e-03
                       565 integrals
      iter     6 energy =  -38.3720027017 delta = 2.35177e-04
                       565 integrals
      iter     7 energy =  -38.3720027017 delta = 2.15801e-06

      HOMO is     3  A1 =  -0.315665
      LUMO is     1  B1 =   0.224669

      total scf energy =  -38.3720027017

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(basis):             7     0     2     4
        Maximum orthogonalization residual = 3.485
        Minimum orthogonalization residual = 0.0340903
        The number of electrons in the projected density = 7.9919

  nuclear repulsion energy =    6.0343091106

                  3994 integrals
  iter     1 energy =  -38.7924844565 delta = 2.74481e-01
                  3994 integrals
  iter     2 energy =  -38.8485225455 delta = 5.53517e-02
                  3994 integrals
  iter     3 energy =  -38.8524702217 delta = 9.38980e-03
                  3994 integrals
  iter     4 energy =  -38.8529093974 delta = 4.52569e-03
                  3994 integrals
  iter     5 energy =  -38.8529374944 delta = 1.19886e-03
                  3994 integrals
  iter     6 energy =  -38.8529380859 delta = 2.02043e-04
                  3994 integrals
  iter     7 energy =  -38.8529381049 delta = 4.00890e-05
                  3994 integrals
  iter     8 energy =  -38.8529381069 delta = 1.88077e-05
                  3993 integrals
  iter     9 energy =  -38.8529381070 delta = 3.11312e-06
                  3994 integrals
  iter    10 energy =  -38.8529381070 delta = 1.65656e-07
                  3994 integrals
  iter    11 energy =  -38.8529381070 delta = 1.05904e-08

  HOMO is     3  A1 =  -0.380214
  LUMO is     1  B1 =   0.068986

  total scf energy =  -38.8529381070

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0124401790
       2   H  -0.0000000000  -0.0012416657   0.0062200895
       3   H  -0.0000000000   0.0012416657   0.0062200895
Value of the MolecularEnergy:  -38.8529381070


  Gradient of the MolecularEnergy:
      1    0.0094355809
      2   -0.0081624127

  Function Parameters:
    value_accuracy    = 1.098969e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.098969e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 13
    nshell = 7
    nprim  = 18
    name = "6-31G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    C   -0.161748  3.609564  2.552184
      2    H    0.080874  0.919126
      3    H    0.080874  0.919126

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    docc = [ 3 0 0 1 ]

  The following keywords in "basis1_ch2scf631gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.16 0.17
  NAO:                        0.01 0.01
  calc:                       0.10 0.11
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.02
        contribution:         0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.08 0.08
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.02 0.03
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.02 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.00
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.02 0.00
  input:                      0.05 0.06

  End Time: Sun Jan  9 18:46:16 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf631gc2v.qci0000644001335200001440000000327710250460715023033 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,1
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf631gsc2v.in0000644001335200001440000000302510250460715023037 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 1 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 1 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf631gsc2v.out0000644001335200001440000002047210250460715023245 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n75
  Start Time: Sun Jan  9 18:46:31 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 1 ]
  nbasis = 19

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = basis1_ch2scf631gsc2v
    restart_file  = basis1_ch2scf631gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 118164 bytes
  integral cache = 31878796 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      nuclear repulsion energy =    6.0343091106

                       565 integrals
      iter     1 energy =  -38.1977830172 delta = 6.27826e-01
                       565 integrals
      iter     2 energy =  -38.3633963150 delta = 1.95266e-01
                       565 integrals
      iter     3 energy =  -38.3714867545 delta = 5.20886e-02
                       565 integrals
      iter     4 energy =  -38.3719907171 delta = 1.64021e-02
                       565 integrals
      iter     5 energy =  -38.3720025645 delta = 2.47037e-03
                       565 integrals
      iter     6 energy =  -38.3720027017 delta = 2.35177e-04
                       565 integrals
      iter     7 energy =  -38.3720027017 delta = 2.15801e-06

      HOMO is     3  A1 =  -0.315665
      LUMO is     1  B1 =   0.224669

      total scf energy =  -38.3720027017

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(basis):            10     1     3     5
        Maximum orthogonalization residual = 4.63008
        Minimum orthogonalization residual = 0.0300636
        The number of electrons in the projected density = 7.99195

  nuclear repulsion energy =    6.0343091106

                 19108 integrals
  iter     1 energy =  -38.7905444190 delta = 1.90110e-01
                 19108 integrals
  iter     2 energy =  -38.8681123167 delta = 3.92714e-02
                 19108 integrals
  iter     3 energy =  -38.8717534694 delta = 6.24022e-03
                 19108 integrals
  iter     4 energy =  -38.8721341388 delta = 2.69236e-03
                 19108 integrals
  iter     5 energy =  -38.8721765801 delta = 1.02797e-03
                 19108 integrals
  iter     6 energy =  -38.8721773938 delta = 1.62170e-04
                 19108 integrals
  iter     7 energy =  -38.8721774191 delta = 3.32254e-05
                 19108 integrals
  iter     8 energy =  -38.8721774208 delta = 1.07798e-05
                 19108 integrals
  iter     9 energy =  -38.8721774209 delta = 3.19635e-06
                 19108 integrals
  iter    10 energy =  -38.8721774209 delta = 1.09419e-07
                 19108 integrals
  iter    11 energy =  -38.8721774209 delta = 2.84745e-08

  HOMO is     3  A1 =  -0.387125
  LUMO is     1  B1 =   0.072341

  total scf energy =  -38.8721774209

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.0110981623
       2   H  -0.0000000000   0.0044402868   0.0055490811
       3   H  -0.0000000000  -0.0044402868   0.0055490811
Value of the MolecularEnergy:  -38.8721774209


  Gradient of the MolecularEnergy:
      1    0.0100985801
      2    0.0021023333

  Function Parameters:
    value_accuracy    = 2.312990e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.312990e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 19
    nshell = 8
    nprim  = 19
    name = "6-31G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    C   -0.148603  3.602502  2.537135  0.008966
      2    H    0.074301  0.925699
      3    H    0.074301  0.925699

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    docc = [ 3 0 0 1 ]

  The following keywords in "basis1_ch2scf631gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.22 0.21
  NAO:                        0.01 0.01
  calc:                       0.14 0.14
    compute gradient:         0.04 0.03
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.03 0.02
        contribution:         0.02 0.01
          start thread:       0.02 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.10 0.11
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.01
      fock:                   0.03 0.05
        accum:                0.00 0.00
        ao_gmat:              0.01 0.02
          start thread:       0.01 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.02 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.00
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.02 0.00
  input:                      0.07 0.06

  End Time: Sun Jan  9 18:46:31 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf631gsc2v.qci0000644001335200001440000000330010250460715023201 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,1
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf631gssc2v.in0000644001335200001440000000302610250460715023223 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 1 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 1 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf631gssc2v.out0000644001335200001440000002052410250460715023426 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n83
  Start Time: Sun Jan  9 18:47:27 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 1 ]
  nbasis = 25

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = basis1_ch2scf631gssc2v
    restart_file  = basis1_ch2scf631gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 122679 bytes
  integral cache = 31872121 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      nuclear repulsion energy =    6.0343091106

                       565 integrals
      iter     1 energy =  -38.1977830172 delta = 6.27826e-01
                       565 integrals
      iter     2 energy =  -38.3633963150 delta = 1.95266e-01
                       565 integrals
      iter     3 energy =  -38.3714867545 delta = 5.20886e-02
                       565 integrals
      iter     4 energy =  -38.3719907171 delta = 1.64021e-02
                       565 integrals
      iter     5 energy =  -38.3720025645 delta = 2.47037e-03
                       565 integrals
      iter     6 energy =  -38.3720027017 delta = 2.35177e-04
                       565 integrals
      iter     7 energy =  -38.3720027017 delta = 2.15801e-06

      HOMO is     3  A1 =  -0.315665
      LUMO is     1  B1 =   0.224669

      total scf energy =  -38.3720027017

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(basis):            12     2     4     7
        Maximum orthogonalization residual = 4.74722
        Minimum orthogonalization residual = 0.0290394
        The number of electrons in the projected density = 7.99235

  nuclear repulsion energy =    6.0343091106

                 40738 integrals
  iter     1 energy =  -38.7893776296 delta = 1.45213e-01
                 40846 integrals
  iter     2 energy =  -38.8719326096 delta = 2.91378e-02
                 40846 integrals
  iter     3 energy =  -38.8757520382 delta = 4.89638e-03
                 40846 integrals
  iter     4 energy =  -38.8761225527 delta = 1.96931e-03
                 40846 integrals
  iter     5 energy =  -38.8761682845 delta = 8.19379e-04
                 40846 integrals
  iter     6 energy =  -38.8761692202 delta = 1.36719e-04
                 40729 integrals
  iter     7 energy =  -38.8761692427 delta = 2.27932e-05
                 40846 integrals
  iter     8 energy =  -38.8761692448 delta = 9.12175e-06
                 40702 integrals
  iter     9 energy =  -38.8761692449 delta = 2.43966e-06
                 40846 integrals
  iter    10 energy =  -38.8761692449 delta = 1.09860e-07
                 40765 integrals
  iter    11 energy =  -38.8761692449 delta = 2.09162e-08

  HOMO is     3  A1 =  -0.386880
  LUMO is     1  B1 =   0.072454

  total scf energy =  -38.8761692449

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.0093293816
       2   H  -0.0000000000   0.0037641853   0.0046646908
       3   H  -0.0000000000  -0.0037641853   0.0046646908
Value of the MolecularEnergy:  -38.8761692449


  Gradient of the MolecularEnergy:
      1    0.0084986748
      2    0.0018206773

  Function Parameters:
    value_accuracy    = 1.223199e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.223199e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 25
    nshell = 10
    nprim  = 21
    name = "6-31G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    C   -0.156682  3.602987  2.545332  0.008363
      2    H    0.078341  0.920377  0.001282
      3    H    0.078341  0.920377  0.001282

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    docc = [ 3 0 0 1 ]

  The following keywords in "basis1_ch2scf631gssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.26 0.32
  NAO:                        0.02 0.01
  calc:                       0.19 0.19
    compute gradient:         0.05 0.05
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.04 0.04
        contribution:         0.03 0.03
          start thread:       0.03 0.03
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.14 0.13
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.02 0.01
      fock:                   0.08 0.07
        accum:                0.00 0.00
        ao_gmat:              0.04 0.04
          start thread:       0.04 0.04
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.02
      vector:                 0.03 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.02 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.00
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.02 0.00
  input:                      0.05 0.11

  End Time: Sun Jan  9 18:47:27 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf631gssc2v.qci0000644001335200001440000000330110250460715023365 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,1
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31G**
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf631ppgc2v.in0000644001335200001440000000302610250460715023215 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 1 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 1 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf631ppgc2v.out0000644001335200001440000002060710250460715023422 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n74
  Start Time: Sun Jan  9 18:46:24 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPg.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 1 ]
  nbasis = 19

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = basis1_ch2scf631ppgc2v
    restart_file  = basis1_ch2scf631ppgc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 32663 bytes
  integral cache = 31964297 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      nuclear repulsion energy =    6.0343091106

                       565 integrals
      iter     1 energy =  -38.1977830172 delta = 6.27826e-01
                       565 integrals
      iter     2 energy =  -38.3633963150 delta = 1.95266e-01
                       565 integrals
      iter     3 energy =  -38.3714867545 delta = 5.20886e-02
                       565 integrals
      iter     4 energy =  -38.3719907171 delta = 1.64021e-02
                       565 integrals
      iter     5 energy =  -38.3720025645 delta = 2.47037e-03
                       565 integrals
      iter     6 energy =  -38.3720027017 delta = 2.35177e-04
                       565 integrals
      iter     7 energy =  -38.3720027017 delta = 2.15801e-06

      HOMO is     3  A1 =  -0.315665
      LUMO is     1  B1 =   0.224669

      total scf energy =  -38.3720027017

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(basis):            10     0     3     6
        Maximum orthogonalization residual = 5.18224
        Minimum orthogonalization residual = 0.00766973
        The number of electrons in the projected density = 7.99385

  nuclear repulsion energy =    6.0343091106

                 14902 integrals
  iter     1 energy =  -38.7932889211 delta = 1.91036e-01
                 14902 integrals
  iter     2 energy =  -38.8516852366 delta = 3.80630e-02
                 14902 integrals
  iter     3 energy =  -38.8568276708 delta = 8.55811e-03
                 14902 integrals
  iter     4 energy =  -38.8576338296 delta = 3.94504e-03
                 14902 integrals
  iter     5 energy =  -38.8577231478 delta = 1.51359e-03
                 14902 integrals
  iter     6 energy =  -38.8577267122 delta = 3.21773e-04
                 14902 integrals
  iter     7 energy =  -38.8577267624 delta = 4.01986e-05
                 14902 integrals
  iter     8 energy =  -38.8577267628 delta = 4.73497e-06
                 14902 integrals
  iter     9 energy =  -38.8577267628 delta = 8.32339e-07
                 14902 integrals
  iter    10 energy =  -38.8577267628 delta = 1.73332e-07
                 14902 integrals
  iter    11 energy =  -38.8577267628 delta = 4.93904e-08
                 14902 integrals
  iter    12 energy =  -38.8577267628 delta = 1.11344e-08

  HOMO is     3  A1 =  -0.388083
  LUMO is     1  B1 =   0.025005

  total scf energy =  -38.8577267628

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0152133913
       2   H  -0.0000000000  -0.0008362374   0.0076066956
       3   H  -0.0000000000   0.0008362374   0.0076066956
Value of the MolecularEnergy:  -38.8577267628


  Gradient of the MolecularEnergy:
      1    0.0117456914
      2   -0.0088280552

  Function Parameters:
    value_accuracy    = 4.578311e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.578311e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 19
    nshell = 10
    nprim  = 21
    name = "6-31++G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    C   -0.139144  3.611582  2.527562
      2    H    0.069572  0.930428
      3    H    0.069572  0.930428

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    docc = [ 3 0 0 1 ]

  The following keywords in "basis1_ch2scf631ppgc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.21 0.22
  NAO:                        0.01 0.01
  calc:                       0.15 0.15
    compute gradient:         0.03 0.04
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.02 0.03
        contribution:         0.01 0.02
          start thread:       0.01 0.02
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.12 0.11
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.01
      fock:                   0.05 0.06
        accum:                0.00 0.00
        ao_gmat:              0.03 0.02
          start thread:       0.03 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.02
      vector:                 0.03 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.01 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.00
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.01 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.04 0.05

  End Time: Sun Jan  9 18:46:24 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf631ppgc2v.qci0000644001335200001440000000330110250460715023357 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,1
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31++G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf631ppgsc2v.in0000644001335200001440000000302710250460715023401 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 1 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 1 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf631ppgsc2v.out0000644001335200001440000002050610250460715023603 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n73
  Start Time: Sun Jan  9 18:46:15 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPgS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 1 ]
  nbasis = 25

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = basis1_ch2scf631ppgsc2v
    restart_file  = basis1_ch2scf631ppgsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 125106 bytes
  integral cache = 31869694 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      nuclear repulsion energy =    6.0343091106

                       565 integrals
      iter     1 energy =  -38.1977830172 delta = 6.27826e-01
                       565 integrals
      iter     2 energy =  -38.3633963150 delta = 1.95266e-01
                       565 integrals
      iter     3 energy =  -38.3714867545 delta = 5.20886e-02
                       565 integrals
      iter     4 energy =  -38.3719907171 delta = 1.64021e-02
                       565 integrals
      iter     5 energy =  -38.3720025645 delta = 2.47037e-03
                       565 integrals
      iter     6 energy =  -38.3720027017 delta = 2.35177e-04
                       565 integrals
      iter     7 energy =  -38.3720027017 delta = 2.15801e-06

      HOMO is     3  A1 =  -0.315665
      LUMO is     1  B1 =   0.224669

      total scf energy =  -38.3720027017

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(basis):            13     1     4     7
        Maximum orthogonalization residual = 6.03817
        Minimum orthogonalization residual = 0.00746803
        The number of electrons in the projected density = 7.99389

  nuclear repulsion energy =    6.0343091106

                 47398 integrals
  iter     1 energy =  -38.7919970963 delta = 1.46981e-01
                 47398 integrals
  iter     2 energy =  -38.8708866179 delta = 2.96284e-02
                 47398 integrals
  iter     3 energy =  -38.8756225474 delta = 6.01722e-03
                 47398 integrals
  iter     4 energy =  -38.8763146146 delta = 2.69003e-03
                 47398 integrals
  iter     5 energy =  -38.8764216707 delta = 1.26945e-03
                 47398 integrals
  iter     6 energy =  -38.8764253875 delta = 2.46535e-04
                 47398 integrals
  iter     7 energy =  -38.8764254406 delta = 3.08065e-05
                 47398 integrals
  iter     8 energy =  -38.8764254410 delta = 3.39528e-06
                 47398 integrals
  iter     9 energy =  -38.8764254410 delta = 8.68097e-07
                 47398 integrals
  iter    10 energy =  -38.8764254410 delta = 1.34273e-07
                 47398 integrals
  iter    11 energy =  -38.8764254410 delta = 5.74943e-08

  HOMO is     3  A1 =  -0.394086
  LUMO is     1  B1 =   0.027529

  total scf energy =  -38.8764254410

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.0139587702
       2   H  -0.0000000000   0.0044831644   0.0069793851
       3   H  -0.0000000000  -0.0044831644   0.0069793851
Value of the MolecularEnergy:  -38.8764254410


  Gradient of the MolecularEnergy:
      1    0.0123677786
      2    0.0007808637

  Function Parameters:
    value_accuracy    = 8.829691e-09 (1.000000e-08) (computed)
    gradient_accuracy = 8.829691e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 25
    nshell = 11
    nprim  = 22
    name = "6-31++G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    C   -0.126107  3.604588  2.512608  0.008911
      2    H    0.063054  0.936946
      3    H    0.063054  0.936946

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    docc = [ 3 0 0 1 ]

  The following keywords in "basis1_ch2scf631ppgsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.26 0.27
  NAO:                        0.01 0.02
  calc:                       0.19 0.20
    compute gradient:         0.05 0.05
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.04 0.04
        contribution:         0.02 0.03
          start thread:       0.02 0.03
          stop thread:        0.00 0.00
        setup:                0.02 0.02
    vector:                   0.14 0.14
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.00 0.01
      fock:                   0.09 0.08
        accum:                0.00 0.00
        ao_gmat:              0.04 0.04
          start thread:       0.04 0.04
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.02
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.02 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.00
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.02 0.00
  input:                      0.05 0.05

  End Time: Sun Jan  9 18:46:15 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf631ppgsc2v.qci0000644001335200001440000000330210250460715023543 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,1
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31++G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf631ppgssc2v.in0000644001335200001440000000303010250460715023556 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 1 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 1 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf631ppgssc2v.out0000644001335200001440000002053710250460715023772 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n81
  Start Time: Sun Jan  9 18:47:41 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPgSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 1 ]
  nbasis = 31

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = basis1_ch2scf631ppgssc2v
    restart_file  = basis1_ch2scf631ppgssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 130299 bytes
  integral cache = 31861765 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      nuclear repulsion energy =    6.0343091106

                       565 integrals
      iter     1 energy =  -38.1977830172 delta = 6.27826e-01
                       565 integrals
      iter     2 energy =  -38.3633963150 delta = 1.95266e-01
                       565 integrals
      iter     3 energy =  -38.3714867545 delta = 5.20886e-02
                       565 integrals
      iter     4 energy =  -38.3719907171 delta = 1.64021e-02
                       565 integrals
      iter     5 energy =  -38.3720025645 delta = 2.47037e-03
                       565 integrals
      iter     6 energy =  -38.3720027017 delta = 2.35177e-04
                       565 integrals
      iter     7 energy =  -38.3720027017 delta = 2.15801e-06

      HOMO is     3  A1 =  -0.315665
      LUMO is     1  B1 =   0.224669

      total scf energy =  -38.3720027017

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(basis):            15     2     5     9
        Maximum orthogonalization residual = 6.09691
        Minimum orthogonalization residual = 0.00744272
        The number of electrons in the projected density = 7.99423

  nuclear repulsion energy =    6.0343091106

                 88810 integrals
  iter     1 energy =  -38.7914044008 delta = 1.18841e-01
                 88891 integrals
  iter     2 energy =  -38.8748266587 delta = 2.32011e-02
                 88891 integrals
  iter     3 energy =  -38.8797890495 delta = 4.98923e-03
                 88891 integrals
  iter     4 energy =  -38.8804776677 delta = 2.12529e-03
                 88891 integrals
  iter     5 energy =  -38.8805909349 delta = 1.05394e-03
                 88891 integrals
  iter     6 energy =  -38.8805950131 delta = 2.12271e-04
                 88891 integrals
  iter     7 energy =  -38.8805950564 delta = 2.11693e-05
                 88810 integrals
  iter     8 energy =  -38.8805950570 delta = 3.53881e-06
                 88891 integrals
  iter     9 energy =  -38.8805950571 delta = 8.12397e-07
                 88891 integrals
  iter    10 energy =  -38.8805950571 delta = 1.29804e-07
                 88891 integrals
  iter    11 energy =  -38.8805950571 delta = 4.97202e-08

  HOMO is     3  A1 =  -0.393863
  LUMO is     1  B1 =   0.027235

  total scf energy =  -38.8805950571

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0123312397
       2   H  -0.0000000000   0.0039370883   0.0061656198
       3   H  -0.0000000000  -0.0039370883   0.0061656198
Value of the MolecularEnergy:  -38.8805950571


  Gradient of the MolecularEnergy:
      1    0.0109186734
      2    0.0006503077

  Function Parameters:
    value_accuracy    = 5.505365e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.505365e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 31
    nshell = 13
    nprim  = 24
    name = "6-31++G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    C   -0.134679  3.604821  2.521528  0.008330
      2    H    0.067340  0.931401  0.001259
      3    H    0.067340  0.931401  0.001259

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    docc = [ 3 0 0 1 ]

  The following keywords in "basis1_ch2scf631ppgssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.34 0.36
  NAO:                        0.02 0.02
  calc:                       0.28 0.28
    compute gradient:         0.09 0.09
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.07 0.07
        contribution:         0.06 0.05
          start thread:       0.06 0.05
          stop thread:        0.00 0.00
        setup:                0.01 0.02
    vector:                   0.19 0.19
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   0.13 0.12
        accum:                0.00 0.00
        ao_gmat:              0.07 0.08
          start thread:       0.07 0.08
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.02 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.02
      vector:                 0.03 0.02
        density:              0.02 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.00 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.00
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.04 0.06

  End Time: Sun Jan  9 18:47:41 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scf631ppgssc2v.qci0000644001335200001440000000330310250460715023727 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,1
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31++G**
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfaugccpv5zc2v.in0000644001335200001440000000303210250460715024101 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pV5Z"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 1 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 1 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfaugccpv5zc2v.out0000644001335200001440000002120210250460715024301 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n80
  Start Time: Sun Jan  9 18:46:27 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pv5z.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 1 ]
  nbasis = 287

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = basis1_ch2scfaugccpv5zc2v
    restart_file  = basis1_ch2scfaugccpv5zc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 13327331 bytes
  integral cache = 18011421 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      nuclear repulsion energy =    6.0343091106

                       565 integrals
      iter     1 energy =  -38.1977830172 delta = 6.27826e-01
                       565 integrals
      iter     2 energy =  -38.3633963150 delta = 1.95266e-01
                       565 integrals
      iter     3 energy =  -38.3714867545 delta = 5.20886e-02
                       565 integrals
      iter     4 energy =  -38.3719907171 delta = 1.64021e-02
                       565 integrals
      iter     5 energy =  -38.3720025645 delta = 2.47037e-03
                       565 integrals
      iter     6 energy =  -38.3720027017 delta = 2.35177e-04
                       565 integrals
      iter     7 energy =  -38.3720027017 delta = 2.15801e-06

      HOMO is     3  A1 =  -0.315665
      LUMO is     1  B1 =   0.224669

      total scf energy =  -38.3720027017

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(basis):            96    49    61    81
        Maximum orthogonalization residual = 8.8311
        Minimum orthogonalization residual = 9.46469e-06
        The number of electrons in the projected density = 7.9985

  nuclear repulsion energy =    6.0343091106

             460827308 integrals
  iter     1 energy =  -38.7866263389 delta = 1.20080e-02
             460861412 integrals
  iter     2 energy =  -38.8894801826 delta = 7.04948e-03
             462667941 integrals
  iter     3 energy =  -38.8949655337 delta = 5.83186e-04
             460685338 integrals
  iter     4 energy =  -38.8957404927 delta = 2.08810e-04
             459790658 integrals
  iter     5 energy =  -38.8958646746 delta = 1.14333e-04
             463219548 integrals
  iter     6 energy =  -38.8958706600 delta = 2.70296e-05
             459149600 integrals
  iter     7 energy =  -38.8958708420 delta = 2.98524e-06
             463421351 integrals
  iter     8 energy =  -38.8958708702 delta = 1.57098e-06
             463538521 integrals
  iter     9 energy =  -38.8958708703 delta = 1.30502e-07
             460609161 integrals
  iter    10 energy =  -38.8958708703 delta = 3.02676e-08

  HOMO is     3  A1 =  -0.397240
  LUMO is     4  A1 =   0.022053

  total scf energy =  -38.8958708703

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.0138519746
       2   H  -0.0000000000   0.0049182049   0.0069259873
       3   H  -0.0000000000  -0.0049182049   0.0069259873
Value of the MolecularEnergy:  -38.8958708703


  Gradient of the MolecularEnergy:
      1    0.0124153519
      2    0.0015687578

  Function Parameters:
    value_accuracy    = 4.516170e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.516170e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 287
    nshell = 66
    nprim  = 84
    name = "aug-cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    C   -0.085339  3.604838  2.463669  0.015355  0.000356  0.000783  0.000338
      2    H    0.042670  0.951954  0.003394  0.001310  0.000555  0.000119
      3    H    0.042670  0.951954  0.003394  0.001310  0.000555  0.000119

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    docc = [ 3 0 0 1 ]

  The following keywords in "basis1_ch2scfaugccpv5zc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU    Wall
mpqc:                         2415.46 2415.59
  NAO:                           1.65    1.65
  calc:                       2413.70 2413.79
    compute gradient:          718.98  719.00
      nuc rep:                   0.00    0.00
      one electron gradient:     4.36    4.35
      overlap gradient:          0.92    0.93
      two electron gradient:   713.70  713.72
        contribution:          701.80  701.81
          start thread:        701.77  701.79
          stop thread:           0.00    0.00
        setup:                  11.90   11.91
    vector:                   1694.72 1694.79
      density:                   0.03    0.05
      evals:                     0.30    0.29
      extrap:                    0.20    0.20
      fock:                   1691.84 1691.91
        accum:                   0.00    0.00
        ao_gmat:              1687.54 1687.61
          start thread:       1687.53 1687.61
          stop thread:           0.00    0.00
        init pmax:               0.01    0.01
        local data:              0.26    0.25
        setup:                   1.68    1.69
        sum:                     0.00    0.00
        symm:                    2.01    2.00
      vector:                    0.03    0.02
        density:                 0.00    0.00
        evals:                   0.01    0.00
        extrap:                  0.01    0.00
        fock:                    0.00    0.01
          accum:                 0.00    0.00
          ao_gmat:               0.00    0.00
            start thread:        0.00    0.00
            stop thread:         0.00    0.00
          init pmax:             0.00    0.00
          local data:            0.00    0.00
          setup:                 0.00    0.00
          sum:                   0.00    0.00
          symm:                  0.00    0.00
  input:                         0.11    0.15

  End Time: Sun Jan  9 19:26:42 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfaugccpv5zc2v.qci0000644001335200001440000000330510250460715024252 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,1
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
aug-cc-pV5Z
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfaugccpvdzc2v.in0000644001335200001440000000303210250460715024160 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 1 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 1 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfaugccpvdzc2v.out0000644001335200001440000002054710250460715024373 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n84
  Start Time: Sun Jan  9 18:46:39 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 1 ]
  nbasis = 41

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = basis1_ch2scfaugccpvdzc2v
    restart_file  = basis1_ch2scfaugccpvdzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 151979 bytes
  integral cache = 31834245 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      nuclear repulsion energy =    6.0343091106

                       565 integrals
      iter     1 energy =  -38.1977830172 delta = 6.27826e-01
                       565 integrals
      iter     2 energy =  -38.3633963150 delta = 1.95266e-01
                       565 integrals
      iter     3 energy =  -38.3714867545 delta = 5.20886e-02
                       565 integrals
      iter     4 energy =  -38.3719907171 delta = 1.64021e-02
                       565 integrals
      iter     5 energy =  -38.3720025645 delta = 2.47037e-03
                       565 integrals
      iter     6 energy =  -38.3720027017 delta = 2.35177e-04
                       565 integrals
      iter     7 energy =  -38.3720027017 delta = 2.15801e-06

      HOMO is     3  A1 =  -0.315665
      LUMO is     1  B1 =   0.224669

      total scf energy =  -38.3720027017

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(basis):            18     4     7    12
        Maximum orthogonalization residual = 5.74131
        Minimum orthogonalization residual = 0.000879807
        The number of electrons in the projected density = 7.99444

  nuclear repulsion energy =    6.0343091106

                234951 integrals
  iter     1 energy =  -38.7954794321 delta = 9.55611e-02
                234951 integrals
  iter     2 energy =  -38.8779130728 delta = 2.42296e-02
                234951 integrals
  iter     3 energy =  -38.8834627081 delta = 7.20156e-03
                234951 integrals
  iter     4 energy =  -38.8842141232 delta = 1.99796e-03
                234951 integrals
  iter     5 energy =  -38.8843412579 delta = 9.76445e-04
                234951 integrals
  iter     6 energy =  -38.8843449157 delta = 1.87580e-04
                234951 integrals
  iter     7 energy =  -38.8843456669 delta = 9.44652e-05
                234951 integrals
  iter     8 energy =  -38.8843456694 delta = 3.31951e-06
                234951 integrals
  iter     9 energy =  -38.8843456695 delta = 8.46928e-07
                234951 integrals
  iter    10 energy =  -38.8843456695 delta = 7.20844e-08
                234951 integrals
  iter    11 energy =  -38.8843456695 delta = 3.06938e-08

  HOMO is     3  A1 =  -0.396141
  LUMO is     1  B1 =   0.025867

  total scf energy =  -38.8843456695

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0054135465
       2   H  -0.0000000000   0.0000722304   0.0027067732
       3   H  -0.0000000000  -0.0000722304   0.0027067732
Value of the MolecularEnergy:  -38.8843456695


  Gradient of the MolecularEnergy:
      1    0.0042916353
      2   -0.0025158861

  Function Parameters:
    value_accuracy    = 5.788642e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.788642e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 41
    nshell = 18
    nprim  = 31
    name = "aug-cc-pVDZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    C   -0.125610  3.605234  2.507840  0.012536
      2    H    0.062805  0.933922  0.003273
      3    H    0.062805  0.933922  0.003273

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    docc = [ 3 0 0 1 ]

  The following keywords in "basis1_ch2scfaugccpvdzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.83 0.86
  NAO:                        0.03 0.03
  calc:                       0.74 0.74
    compute gradient:         0.25 0.25
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  0.22 0.22
        contribution:         0.18 0.18
          start thread:       0.18 0.18
          stop thread:        0.00 0.00
        setup:                0.04 0.04
    vector:                   0.49 0.48
      density:                0.00 0.00
      evals:                  0.02 0.01
      extrap:                 0.00 0.01
      fock:                   0.40 0.40
        accum:                0.00 0.00
        ao_gmat:              0.34 0.33
          start thread:       0.34 0.33
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.01
        setup:                0.01 0.03
        sum:                  0.00 0.00
        symm:                 0.04 0.04
      vector:                 0.03 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.02 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.00
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.02 0.00
  input:                      0.06 0.08

  End Time: Sun Jan  9 18:46:40 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfaugccpvdzc2v.qci0000644001335200001440000000330510250460715024331 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,1
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
aug-cc-pVDZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfaugccpvqzc2v.in0000644001335200001440000000303210250460715024175 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pVQZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 1 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 1 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfaugccpvqzc2v.out0000644001335200001440000002100710250460715024400 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n68
  Start Time: Sun Jan  9 18:46:19 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvqz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 1 ]
  nbasis = 172

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = basis1_ch2scfaugccpvqzc2v
    restart_file  = basis1_ch2scfaugccpvqzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3587440 bytes
  integral cache = 28174512 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      nuclear repulsion energy =    6.0343091106

                       565 integrals
      iter     1 energy =  -38.1977830172 delta = 6.27826e-01
                       565 integrals
      iter     2 energy =  -38.3633963150 delta = 1.95266e-01
                       565 integrals
      iter     3 energy =  -38.3714867545 delta = 5.20886e-02
                       565 integrals
      iter     4 energy =  -38.3719907171 delta = 1.64021e-02
                       565 integrals
      iter     5 energy =  -38.3720025645 delta = 2.47037e-03
                       565 integrals
      iter     6 energy =  -38.3720027017 delta = 2.35177e-04
                       565 integrals
      iter     7 energy =  -38.3720027017 delta = 2.15801e-06

      HOMO is     3  A1 =  -0.315665
      LUMO is     1  B1 =   0.224669

      total scf energy =  -38.3720027017

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(basis):            61    27    35    49
        Maximum orthogonalization residual = 7.79653
        Minimum orthogonalization residual = 4.55882e-05
        The number of electrons in the projected density = 7.99825

  nuclear repulsion energy =    6.0343091106

              61433219 integrals
  iter     1 energy =  -38.7889777776 delta = 1.90551e-02
              61566863 integrals
  iter     2 energy =  -38.8889699939 delta = 4.41178e-03
              61548729 integrals
  iter     3 energy =  -38.8944162486 delta = 1.07906e-03
              61569756 integrals
  iter     4 energy =  -38.8952302053 delta = 3.81295e-04
              61542404 integrals
  iter     5 energy =  -38.8953536876 delta = 1.92764e-04
              61570362 integrals
  iter     6 energy =  -38.8953594340 delta = 3.72927e-05
              61540995 integrals
  iter     7 energy =  -38.8953597196 delta = 7.05548e-06
              61570385 integrals
  iter     8 energy =  -38.8953597366 delta = 1.78248e-06
              61537053 integrals
  iter     9 energy =  -38.8953597370 delta = 2.53711e-07
              61570388 integrals
  iter    10 energy =  -38.8953597370 delta = 3.91833e-08

  HOMO is     3  A1 =  -0.397210
  LUMO is     1  B1 =   0.023560

  total scf energy =  -38.8953597370

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0137178995
       2   H  -0.0000000000   0.0048454928   0.0068589497
       3   H  -0.0000000000  -0.0048454928   0.0068589497
Value of the MolecularEnergy:  -38.8953597370


  Gradient of the MolecularEnergy:
      1    0.0122875750
      2    0.0015111042

  Function Parameters:
    value_accuracy    = 4.184960e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.184960e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 172
    nshell = 47
    nprim  = 61
    name = "aug-cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    C   -0.090610  3.603526  2.470012  0.016761  0.000196  0.000116
      2    H    0.045305  0.949991  0.003530  0.000802  0.000372
      3    H    0.045305  0.949991  0.003530  0.000802  0.000372

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    docc = [ 3 0 0 1 ]

  The following keywords in "basis1_ch2scfaugccpvqzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         202.41 202.43
  NAO:                          0.46   0.45
  calc:                       201.88 201.89
    compute gradient:          56.27  56.27
      nuc rep:                  0.00   0.00
      one electron gradient:    0.58   0.59
      overlap gradient:         0.19   0.19
      two electron gradient:   55.50  55.49
        contribution:          53.77  53.77
          start thread:        53.76  53.76
          stop thread:          0.00   0.00
        setup:                  1.73   1.73
    vector:                   145.61 145.61
      density:                  0.00   0.02
      evals:                    0.10   0.08
      extrap:                   0.04   0.06
      fock:                   145.02 145.02
        accum:                  0.00   0.00
        ao_gmat:              144.08 144.08
          start thread:       144.08 144.07
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.10   0.09
        setup:                  0.34   0.34
        sum:                    0.00   0.00
        symm:                   0.41   0.44
      vector:                   0.03   0.02
        density:                0.00   0.00
        evals:                  0.00   0.00
        extrap:                 0.00   0.00
        fock:                   0.02   0.01
          accum:                0.00   0.00
          ao_gmat:              0.00   0.00
            start thread:       0.00   0.00
            stop thread:        0.00   0.00
          init pmax:            0.00   0.00
          local data:           0.00   0.00
          setup:                0.02   0.00
          sum:                  0.00   0.00
          symm:                 0.00   0.00
  input:                        0.07   0.09

  End Time: Sun Jan  9 18:49:41 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfaugccpvqzc2v.qci0000644001335200001440000000330510250460715024346 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,1
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
aug-cc-pVQZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfaugccpvtzc2v.in0000644001335200001440000000303210250460715024200 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pVTZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 1 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 1 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfaugccpvtzc2v.out0000644001335200001440000002074210250460715024410 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n82
  Start Time: Sun Jan  9 18:48:40 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvtz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 1 ]
  nbasis = 92

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = basis1_ch2scfaugccpvtzc2v
    restart_file  = basis1_ch2scfaugccpvtzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 796952 bytes
  integral cache = 31134600 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      nuclear repulsion energy =    6.0343091106

                       565 integrals
      iter     1 energy =  -38.1977830172 delta = 6.27826e-01
                       565 integrals
      iter     2 energy =  -38.3633963150 delta = 1.95266e-01
                       565 integrals
      iter     3 energy =  -38.3714867545 delta = 5.20886e-02
                       565 integrals
      iter     4 energy =  -38.3719907171 delta = 1.64021e-02
                       565 integrals
      iter     5 energy =  -38.3720025645 delta = 2.47037e-03
                       565 integrals
      iter     6 energy =  -38.3720027017 delta = 2.35177e-04
                       565 integrals
      iter     7 energy =  -38.3720027017 delta = 2.15801e-06

      HOMO is     3  A1 =  -0.315665
      LUMO is     1  B1 =   0.224669

      total scf energy =  -38.3720027017

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(basis):            35    12    18    27
        Maximum orthogonalization residual = 6.86864
        Minimum orthogonalization residual = 0.00015004
        The number of electrons in the projected density = 7.99687

  nuclear repulsion energy =    6.0343091106

               5313206 integrals
  iter     1 energy =  -38.7985887134 delta = 3.80960e-02
               5313287 integrals
  iter     2 energy =  -38.8868439238 delta = 1.27973e-02
               5313287 integrals
  iter     3 energy =  -38.8924989631 delta = 2.72519e-03
               5313287 integrals
  iter     4 energy =  -38.8931810967 delta = 8.90433e-04
               5313287 integrals
  iter     5 energy =  -38.8932824203 delta = 3.51759e-04
               5313287 integrals
  iter     6 energy =  -38.8932920302 delta = 1.09491e-04
               5313287 integrals
  iter     7 energy =  -38.8932921491 delta = 1.19236e-05
               5313287 integrals
  iter     8 energy =  -38.8932921667 delta = 4.13149e-06
               5313287 integrals
  iter     9 energy =  -38.8932921668 delta = 1.58156e-07
               5313287 integrals
  iter    10 energy =  -38.8932921668 delta = 7.92425e-08
               5313287 integrals
  iter    11 energy =  -38.8932921668 delta = 1.13399e-08

  HOMO is     3  A1 =  -0.396990
  LUMO is     1  B1 =   0.024667

  total scf energy =  -38.8932921668

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0132202182
       2   H  -0.0000000000   0.0045412736   0.0066101091
       3   H  -0.0000000000  -0.0045412736   0.0066101091
Value of the MolecularEnergy:  -38.8932921668


  Gradient of the MolecularEnergy:
      1    0.0118028760
      2    0.0012390546

  Function Parameters:
    value_accuracy    = 3.403450e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.403450e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 92
    nshell = 31
    nprim  = 44
    name = "aug-cc-pVTZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    C   -0.083921  3.605719  2.460309  0.017277  0.000615
      2    H    0.041960  0.954559  0.003061  0.000420
      3    H    0.041960  0.954559  0.003061  0.000420

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    docc = [ 3 0 0 1 ]

  The following keywords in "basis1_ch2scfaugccpvtzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         14.03 14.05
  NAO:                         0.13  0.13
  calc:                       13.82 13.83
    compute gradient:          3.77  3.77
      nuc rep:                 0.00  0.00
      one electron gradient:   0.10  0.10
      overlap gradient:        0.04  0.04
      two electron gradient:   3.63  3.63
        contribution:          3.40  3.40
          start thread:        3.40  3.40
          stop thread:         0.00  0.00
        setup:                 0.23  0.22
    vector:                   10.05 10.06
      density:                 0.00  0.01
      evals:                   0.02  0.02
      extrap:                  0.03  0.02
      fock:                    9.87  9.87
        accum:                 0.00  0.00
        ao_gmat:               9.60  9.61
          start thread:        9.60  9.60
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.02  0.03
        setup:                 0.10  0.09
        sum:                   0.00  0.00
        symm:                  0.12  0.12
      vector:                  0.02  0.02
        density:               0.00  0.00
        evals:                 0.00  0.00
        extrap:                0.01  0.00
        fock:                  0.01  0.01
          accum:               0.00  0.00
          ao_gmat:             0.01  0.00
            start thread:      0.01  0.00
            stop thread:       0.00  0.00
          init pmax:           0.00  0.00
          local data:          0.00  0.00
          setup:               0.00  0.00
          sum:                 0.00  0.00
          symm:                0.00  0.00
  input:                       0.08  0.10

  End Time: Sun Jan  9 18:48:54 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfaugccpvtzc2v.qci0000644001335200001440000000330510250460715024351 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,1
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
aug-cc-pVTZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfccpv5zc2v.in0000644001335200001440000000302610250460715023407 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pV5Z"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 1 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 1 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfccpv5zc2v.out0000644001335200001440000002103710250460715023612 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n76
  Start Time: Sun Jan  9 18:46:18 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pv5z.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 1 ]
  nbasis = 201

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = basis1_ch2scfccpv5zc2v
    restart_file  = basis1_ch2scfccpv5zc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 13190075 bytes
  integral cache = 18485109 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      nuclear repulsion energy =    6.0343091106

                       565 integrals
      iter     1 energy =  -38.1977830172 delta = 6.27826e-01
                       565 integrals
      iter     2 energy =  -38.3633963150 delta = 1.95266e-01
                       565 integrals
      iter     3 energy =  -38.3714867545 delta = 5.20886e-02
                       565 integrals
      iter     4 energy =  -38.3719907171 delta = 1.64021e-02
                       565 integrals
      iter     5 energy =  -38.3720025645 delta = 2.47037e-03
                       565 integrals
      iter     6 energy =  -38.3720027017 delta = 2.35177e-04
                       565 integrals
      iter     7 energy =  -38.3720027017 delta = 2.15801e-06

      HOMO is     3  A1 =  -0.315665
      LUMO is     1  B1 =   0.224669

      total scf energy =  -38.3720027017

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(basis):            69    33    42    57
        Maximum orthogonalization residual = 7.31366
        Minimum orthogonalization residual = 3.61921e-05
        The number of electrons in the projected density = 7.99838

  nuclear repulsion energy =    6.0343091106

             111636819 integrals
  iter     1 energy =  -38.7870487888 delta = 1.52944e-02
             112370859 integrals
  iter     2 energy =  -38.8894365454 delta = 5.70724e-03
             111658197 integrals
  iter     3 energy =  -38.8949146382 delta = 8.46620e-04
             113412624 integrals
  iter     4 energy =  -38.8956456856 delta = 3.62417e-04
             112279707 integrals
  iter     5 energy =  -38.8957867492 delta = 1.86884e-04
             111394180 integrals
  iter     6 energy =  -38.8957910285 delta = 3.97353e-05
             113820816 integrals
  iter     7 energy =  -38.8957910850 delta = 5.30664e-06
             112400479 integrals
  iter     8 energy =  -38.8957911086 delta = 2.97963e-06
             113946639 integrals
  iter     9 energy =  -38.8957911087 delta = 1.58339e-07
             111982884 integrals
  iter    10 energy =  -38.8957911087 delta = 3.38844e-08

  HOMO is     3  A1 =  -0.397074
  LUMO is     1  B1 =   0.034819

  total scf energy =  -38.8957911087

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0138148096
       2   H  -0.0000000000   0.0049159164   0.0069074048
       3   H  -0.0000000000  -0.0049159164   0.0069074048
Value of the MolecularEnergy:  -38.8957911087


  Gradient of the MolecularEnergy:
      1    0.0123853460
      2    0.0015829975

  Function Parameters:
    value_accuracy    = 7.782657e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.782657e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 201
    nshell = 50
    nprim  = 68
    name = "cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    C   -0.087637  3.604961  2.466499  0.014780  0.000403  0.000740  0.000253
      2    H    0.043818  0.952258  0.002897  0.000711  0.000299  0.000018
      3    H    0.043818  0.952258  0.002897  0.000711  0.000299  0.000018

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    docc = [ 3 0 0 1 ]

  The following keywords in "basis1_ch2scfccpv5zc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         511.72 511.73
  NAO:                          0.72   0.71
  calc:                       510.90 510.88
    compute gradient:         148.73 148.73
      nuc rep:                  0.00   0.00
      one electron gradient:    1.60   1.60
      overlap gradient:         0.40   0.40
      two electron gradient:  146.73 146.73
        contribution:         142.34 142.34
          start thread:       142.33 142.32
          stop thread:          0.00   0.00
        setup:                  4.39   4.39
    vector:                   362.17 362.15
      density:                  0.04   0.02
      evals:                    0.11   0.12
      extrap:                   0.09   0.09
      fock:                   360.90 360.89
        accum:                  0.00   0.00
        ao_gmat:              358.68 358.68
          start thread:       358.68 358.67
          stop thread:          0.00   0.00
        init pmax:              0.02   0.00
        local data:             0.10   0.12
        setup:                  0.90   0.88
        sum:                    0.00   0.00
        symm:                   1.02   1.02
      vector:                   0.02   0.02
        density:                0.00   0.00
        evals:                  0.02   0.00
        extrap:                 0.00   0.00
        fock:                   0.00   0.01
          accum:                0.00   0.00
          ao_gmat:              0.00   0.00
            start thread:       0.00   0.00
            stop thread:        0.00   0.00
          init pmax:            0.00   0.00
          local data:           0.00   0.00
          setup:                0.00   0.00
          sum:                  0.00   0.00
          symm:                 0.00   0.00
  input:                        0.10   0.13

  End Time: Sun Jan  9 18:54:49 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfccpv5zc2v.qci0000644001335200001440000000330110250460715023551 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,1
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
cc-pV5Z
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfccpvdzc2v.in0000644001335200001440000000302610250460715023466 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 1 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 1 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfccpvdzc2v.out0000644001335200001440000002052410250460715023671 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n75
  Start Time: Sun Jan  9 18:46:33 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 1 ]
  nbasis = 24

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = basis1_ch2scfccpvdzc2v
    restart_file  = basis1_ch2scfccpvdzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 130258 bytes
  integral cache = 31864942 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      nuclear repulsion energy =    6.0343091106

                       565 integrals
      iter     1 energy =  -38.1977830172 delta = 6.27826e-01
                       565 integrals
      iter     2 energy =  -38.3633963150 delta = 1.95266e-01
                       565 integrals
      iter     3 energy =  -38.3714867545 delta = 5.20886e-02
                       565 integrals
      iter     4 energy =  -38.3719907171 delta = 1.64021e-02
                       565 integrals
      iter     5 energy =  -38.3720025645 delta = 2.47037e-03
                       565 integrals
      iter     6 energy =  -38.3720027017 delta = 2.35177e-04
                       565 integrals
      iter     7 energy =  -38.3720027017 delta = 2.15801e-06

      HOMO is     3  A1 =  -0.315665
      LUMO is     1  B1 =   0.224669

      total scf energy =  -38.3720027017

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(basis):            11     2     4     7
        Maximum orthogonalization residual = 3.71972
        Minimum orthogonalization residual = 0.0285196
        The number of electrons in the projected density = 7.99184

  nuclear repulsion energy =    6.0343091106

                 31972 integrals
  iter     1 energy =  -38.7914883809 delta = 1.52462e-01
                 31972 integrals
  iter     2 energy =  -38.8759363731 delta = 3.19809e-02
                 31972 integrals
  iter     3 energy =  -38.8806132785 delta = 6.89052e-03
                 31972 integrals
  iter     4 energy =  -38.8810208248 delta = 2.19004e-03
                 31972 integrals
  iter     5 energy =  -38.8810695653 delta = 8.83851e-04
                 31972 integrals
  iter     6 energy =  -38.8810707998 delta = 1.80037e-04
                 31972 integrals
  iter     7 energy =  -38.8810708116 delta = 1.32797e-05
                 31972 integrals
  iter     8 energy =  -38.8810708126 delta = 4.51263e-06
                 31972 integrals
  iter     9 energy =  -38.8810708127 delta = 2.19259e-06
                 31972 integrals
  iter    10 energy =  -38.8810708127 delta = 3.19030e-07
                 31972 integrals
  iter    11 energy =  -38.8810708127 delta = 1.23661e-08

  HOMO is     3  A1 =  -0.390633
  LUMO is     1  B1 =   0.062884

  total scf energy =  -38.8810708127

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0030756140
       2   H  -0.0000000000  -0.0003469270   0.0015378070
       3   H  -0.0000000000   0.0003469270   0.0015378070
Value of the MolecularEnergy:  -38.8810708127


  Gradient of the MolecularEnergy:
      1    0.0023206775
      2   -0.0020855808

  Function Parameters:
    value_accuracy    = 2.370101e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.370101e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 24
    nshell = 11
    nprim  = 24
    name = "cc-pVDZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    C   -0.136872  3.605885  2.522070  0.008917
      2    H    0.068436  0.928806  0.002758
      3    H    0.068436  0.928806  0.002758

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    docc = [ 3 0 0 1 ]

  The following keywords in "basis1_ch2scfccpvdzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.35 0.37
  NAO:                        0.02 0.02
  calc:                       0.27 0.28
    compute gradient:         0.08 0.08
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.07 0.07
        contribution:         0.04 0.04
          start thread:       0.04 0.04
          stop thread:        0.00 0.00
        setup:                0.03 0.03
    vector:                   0.19 0.19
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.13 0.13
        accum:                0.00 0.00
        ao_gmat:              0.08 0.09
          start thread:       0.08 0.09
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.02
        sum:                  0.00 0.00
        symm:                 0.03 0.02
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.01 0.00
        fock:                 0.01 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.00
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.01 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.06 0.08

  End Time: Sun Jan  9 18:46:33 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfccpvdzc2v.qci0000644001335200001440000000330110250460715023630 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,1
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
cc-pVDZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfccpvqzc2v.in0000644001335200001440000000302610250460715023503 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVQZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 1 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 1 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfccpvqzc2v.out0000644001335200001440000002064110250460715023706 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n78
  Start Time: Sun Jan  9 18:46:33 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvqz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 1 ]
  nbasis = 115

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = basis1_ch2scfccpvqzc2v
    restart_file  = basis1_ch2scfccpvqzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3507451 bytes
  integral cache = 28385829 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      nuclear repulsion energy =    6.0343091106

                       565 integrals
      iter     1 energy =  -38.1977830172 delta = 6.27826e-01
                       565 integrals
      iter     2 energy =  -38.3633963150 delta = 1.95266e-01
                       565 integrals
      iter     3 energy =  -38.3714867545 delta = 5.20886e-02
                       565 integrals
      iter     4 energy =  -38.3719907171 delta = 1.64021e-02
                       565 integrals
      iter     5 energy =  -38.3720025645 delta = 2.47037e-03
                       565 integrals
      iter     6 energy =  -38.3720027017 delta = 2.35177e-04
                       565 integrals
      iter     7 energy =  -38.3720027017 delta = 2.15801e-06

      HOMO is     3  A1 =  -0.315665
      LUMO is     1  B1 =   0.224669

      total scf energy =  -38.3720027017

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(basis):            42    17    23    33
        Maximum orthogonalization residual = 6.13347
        Minimum orthogonalization residual = 0.00029546
        The number of electrons in the projected density = 7.99788

  nuclear repulsion energy =    6.0343091106

              12589352 integrals
  iter     1 energy =  -38.7894608949 delta = 2.77761e-02
              12738288 integrals
  iter     2 energy =  -38.8888213183 delta = 6.58780e-03
              12668447 integrals
  iter     3 energy =  -38.8942104787 delta = 1.37880e-03
              12753441 integrals
  iter     4 energy =  -38.8949571634 delta = 5.96805e-04
              12681262 integrals
  iter     5 energy =  -38.8950508576 delta = 2.27286e-04
              12642680 integrals
  iter     6 energy =  -38.8950591998 delta = 9.43227e-05
              12756231 integrals
  iter     7 energy =  -38.8950592934 delta = 1.08710e-05
              12672989 integrals
  iter     8 energy =  -38.8950593011 delta = 2.90618e-06
              12756293 integrals
  iter     9 energy =  -38.8950593012 delta = 2.07445e-07
              12687356 integrals
  iter    10 energy =  -38.8950593012 delta = 6.68174e-08

  HOMO is     3  A1 =  -0.396591
  LUMO is     1  B1 =   0.042167

  total scf energy =  -38.8950593012

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.0134981887
       2   H  -0.0000000000   0.0048469295   0.0067490944
       3   H  -0.0000000000  -0.0048469295   0.0067490944
Value of the MolecularEnergy:  -38.8950593012


  Gradient of the MolecularEnergy:
      1    0.0121147209
      2    0.0016206010

  Function Parameters:
    value_accuracy    = 9.724285e-09 (1.000000e-08) (computed)
    gradient_accuracy = 9.724285e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 115
    nshell = 34
    nprim  = 48
    name = "cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    C   -0.091247  3.603429  2.471811  0.015691  0.000168  0.000147
      2    H    0.045623  0.951339  0.002675  0.000293  0.000070
      3    H    0.045623  0.951339  0.002675  0.000293  0.000070

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    docc = [ 3 0 0 1 ]

  The following keywords in "basis1_ch2scfccpvqzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         40.28 40.31
  NAO:                         0.20  0.20
  calc:                       40.00 40.02
    compute gradient:         11.57 11.57
      nuc rep:                 0.00  0.00
      one electron gradient:   0.26  0.26
      overlap gradient:        0.08  0.08
      two electron gradient:  11.23 11.23
        contribution:         10.55 10.55
          start thread:       10.55 10.55
          stop thread:         0.00  0.00
        setup:                 0.68  0.68
    vector:                   28.43 28.45
      density:                 0.00  0.01
      evals:                   0.05  0.03
      extrap:                  0.02  0.03
      fock:                   28.13 28.15
        accum:                 0.00  0.00
        ao_gmat:              27.65 27.66
          start thread:       27.65 27.64
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.04  0.04
        setup:                 0.18  0.18
        sum:                   0.00  0.00
        symm:                  0.22  0.22
      vector:                  0.02  0.02
        density:               0.00  0.00
        evals:                 0.00  0.00
        extrap:                0.00  0.00
        fock:                  0.02  0.01
          accum:               0.00  0.00
          ao_gmat:             0.01  0.00
            start thread:      0.01  0.00
            stop thread:       0.00  0.00
          init pmax:           0.00  0.00
          local data:          0.00  0.00
          setup:               0.01  0.00
          sum:                 0.00  0.00
          symm:                0.00  0.00
  input:                       0.08  0.09

  End Time: Sun Jan  9 18:47:14 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfccpvqzc2v.qci0000644001335200001440000000330110250460715023645 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,1
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
cc-pVQZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfccpvtzc2v.in0000644001335200001440000000302610250460715023506 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVTZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 1 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 1 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfccpvtzc2v.out0000644001335200001440000002057510250460715023717 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n85
  Start Time: Sun Jan  9 18:48:34 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvtz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 1 ]
  nbasis = 58

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = basis1_ch2scfccpvtzc2v
    restart_file  = basis1_ch2scfccpvtzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 752927 bytes
  integral cache = 31219697 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      nuclear repulsion energy =    6.0343091106

                       565 integrals
      iter     1 energy =  -38.1977830172 delta = 6.27826e-01
                       565 integrals
      iter     2 energy =  -38.3633963150 delta = 1.95266e-01
                       565 integrals
      iter     3 energy =  -38.3714867545 delta = 5.20886e-02
                       565 integrals
      iter     4 energy =  -38.3719907171 delta = 1.64021e-02
                       565 integrals
      iter     5 energy =  -38.3720025645 delta = 2.47037e-03
                       565 integrals
      iter     6 energy =  -38.3720027017 delta = 2.35177e-04
                       565 integrals
      iter     7 energy =  -38.3720027017 delta = 2.15801e-06

      HOMO is     3  A1 =  -0.315665
      LUMO is     1  B1 =   0.224669

      total scf energy =  -38.3720027017

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(basis):            23     7    11    17
        Maximum orthogonalization residual = 5.04066
        Minimum orthogonalization residual = 0.00231857
        The number of electrons in the projected density = 7.99579

  nuclear repulsion energy =    6.0343091106

                895125 integrals
  iter     1 energy =  -38.7991549844 delta = 5.54290e-02
                897487 integrals
  iter     2 energy =  -38.8863167172 delta = 1.25283e-02
                897487 integrals
  iter     3 energy =  -38.8916343537 delta = 2.64555e-03
                897487 integrals
  iter     4 energy =  -38.8921932270 delta = 9.08590e-04
                897405 integrals
  iter     5 energy =  -38.8922844790 delta = 4.07426e-04
                896943 integrals
  iter     6 energy =  -38.8922898960 delta = 1.24914e-04
                897487 integrals
  iter     7 energy =  -38.8922899519 delta = 1.38750e-05
                897369 integrals
  iter     8 energy =  -38.8922899538 delta = 2.25027e-06
                897487 integrals
  iter     9 energy =  -38.8922899538 delta = 2.51847e-07
                897487 integrals
  iter    10 energy =  -38.8922899538 delta = 1.28028e-07
                897366 integrals
  iter    11 energy =  -38.8922899538 delta = 3.51057e-08

  HOMO is     3  A1 =  -0.395356
  LUMO is     1  B1 =   0.049154

  total scf energy =  -38.8922899538

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0124946247
       2   H  -0.0000000000   0.0044754047   0.0062473123
       3   H  -0.0000000000  -0.0044754047   0.0062473123
Value of the MolecularEnergy:  -38.8922899538


  Gradient of the MolecularEnergy:
      1    0.0112106323
      2    0.0014812273

  Function Parameters:
    value_accuracy    = 8.655527e-09 (1.000000e-08) (computed)
    gradient_accuracy = 8.655527e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 58
    nshell = 21
    nprim  = 34
    name = "cc-pVTZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    C   -0.083309  3.605579  2.460922  0.016349  0.000459
      2    H    0.041655  0.957008  0.001163  0.000174
      3    H    0.041655  0.957008  0.001163  0.000174

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    docc = [ 3 0 0 1 ]

  The following keywords in "basis1_ch2scfccpvtzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         2.25 2.25
  NAO:                        0.06 0.06
  calc:                       2.12 2.12
    compute gradient:         0.79 0.79
      nuc rep:                0.00 0.00
      one electron gradient:  0.05 0.04
      overlap gradient:       0.01 0.02
      two electron gradient:  0.73 0.73
        contribution:         0.64 0.64
          start thread:       0.64 0.63
          stop thread:        0.00 0.00
        setup:                0.09 0.10
    vector:                   1.33 1.32
      density:                0.01 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   1.22 1.21
        accum:                0.00 0.00
        ao_gmat:              1.09 1.08
          start thread:       1.09 1.08
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.01
        setup:                0.05 0.05
        sum:                  0.00 0.00
        symm:                 0.07 0.06
      vector:                 0.03 0.02
        density:              0.01 0.00
        evals:                0.01 0.00
        extrap:               0.00 0.00
        fock:                 0.00 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.00
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.07 0.08

  End Time: Sun Jan  9 18:48:36 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfccpvtzc2v.qci0000644001335200001440000000330110250460715023650 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,1
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
cc-pVTZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfpc0augc2v.in0000644001335200001440000000302710250460715023355 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-0-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 1 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 1 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfpc0augc2v.out0000644001335200001440000002045510250460715023562 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n83
  Start Time: Sun Jan  9 18:47:29 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-0-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 1 ]
  nbasis = 19

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = basis1_ch2scfpc0augc2v
    restart_file  = basis1_ch2scfpc0augc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 27395 bytes
  integral cache = 31969565 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      nuclear repulsion energy =    6.0343091106

                       565 integrals
      iter     1 energy =  -38.1977830172 delta = 6.27826e-01
                       565 integrals
      iter     2 energy =  -38.3633963150 delta = 1.95266e-01
                       565 integrals
      iter     3 energy =  -38.3714867545 delta = 5.20886e-02
                       565 integrals
      iter     4 energy =  -38.3719907171 delta = 1.64021e-02
                       565 integrals
      iter     5 energy =  -38.3720025645 delta = 2.47037e-03
                       565 integrals
      iter     6 energy =  -38.3720027017 delta = 2.35177e-04
                       565 integrals
      iter     7 energy =  -38.3720027017 delta = 2.15801e-06

      HOMO is     3  A1 =  -0.315665
      LUMO is     1  B1 =   0.224669

      total scf energy =  -38.3720027017

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(basis):            10     0     3     6
        Maximum orthogonalization residual = 4.64197
        Minimum orthogonalization residual = 0.0138077
        The number of electrons in the projected density = 7.97729

  nuclear repulsion energy =    6.0343091106

                 12928 integrals
  iter     1 energy =  -38.6748379873 delta = 1.80860e-01
                 12949 integrals
  iter     2 energy =  -38.7634519292 delta = 4.41239e-02
                 12931 integrals
  iter     3 energy =  -38.7684056027 delta = 8.59902e-03
                 12958 integrals
  iter     4 energy =  -38.7691191849 delta = 4.40762e-03
                 12940 integrals
  iter     5 energy =  -38.7691987763 delta = 1.47096e-03
                 12958 integrals
  iter     6 energy =  -38.7692014801 delta = 3.36560e-04
                 12910 integrals
  iter     7 energy =  -38.7692015130 delta = 4.51553e-05
                 12958 integrals
  iter     8 energy =  -38.7692015137 delta = 4.97474e-06
                 12910 integrals
  iter     9 energy =  -38.7692015137 delta = 5.76957e-07
                 12958 integrals
  iter    10 energy =  -38.7692015137 delta = 1.70733e-07
                 12916 integrals
  iter    11 energy =  -38.7692015137 delta = 3.86917e-08

  HOMO is     3  A1 =  -0.392122
  LUMO is     1  B1 =   0.020599

  total scf energy =  -38.7692015137

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0139381048
       2   H  -0.0000000000  -0.0032319277   0.0069690524
       3   H  -0.0000000000   0.0032319277   0.0069690524
Value of the MolecularEnergy:  -38.7692015137


  Gradient of the MolecularEnergy:
      1    0.0100140266
      2   -0.0122588030

  Function Parameters:
    value_accuracy    = 6.054767e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.054767e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 19
    nshell = 13
    nprim  = 20
    name = "pc-0-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    C   -0.181117  3.612508  2.568608
      2    H    0.090558  0.909442
      3    H    0.090558  0.909442

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    docc = [ 3 0 0 1 ]

  The following keywords in "basis1_ch2scfpc0augc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.21 0.21
  NAO:                        0.01 0.02
  calc:                       0.15 0.15
    compute gradient:         0.03 0.03
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.02 0.02
        contribution:         0.02 0.01
          start thread:       0.02 0.01
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.12 0.12
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.07 0.07
        accum:                0.00 0.00
        ao_gmat:              0.03 0.04
          start thread:       0.03 0.04
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.02
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.02 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.00
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.02 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.05 0.05

  End Time: Sun Jan  9 18:47:29 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfpc0augc2v.qci0000644001335200001440000000341610250460715023525 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
3,0,0,1
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-0-aug
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
c2v
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfpc0c2v.in0000644001335200001440000000302310250460715022654 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-0"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 1 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 1 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfpc0c2v.out0000644001335200001440000002043210250460715023060 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n74
  Start Time: Sun Jan  9 18:46:26 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-0.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 1 ]
  nbasis = 13

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = basis1_ch2scfpc0c2v
    restart_file  = basis1_ch2scfpc0c2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 19253 bytes
  integral cache = 31979291 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      nuclear repulsion energy =    6.0343091106

                       565 integrals
      iter     1 energy =  -38.1977830172 delta = 6.27826e-01
                       565 integrals
      iter     2 energy =  -38.3633963150 delta = 1.95266e-01
                       565 integrals
      iter     3 energy =  -38.3714867545 delta = 5.20886e-02
                       565 integrals
      iter     4 energy =  -38.3719907171 delta = 1.64021e-02
                       565 integrals
      iter     5 energy =  -38.3720025645 delta = 2.47037e-03
                       565 integrals
      iter     6 energy =  -38.3720027017 delta = 2.35177e-04
                       565 integrals
      iter     7 energy =  -38.3720027017 delta = 2.15801e-06

      HOMO is     3  A1 =  -0.315665
      LUMO is     1  B1 =   0.224669

      total scf energy =  -38.3720027017

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(basis):             7     0     2     4
        Maximum orthogonalization residual = 2.96388
        Minimum orthogonalization residual = 0.106622
        The number of electrons in the projected density = 7.97386

  nuclear repulsion energy =    6.0343091106

                  3244 integrals
  iter     1 energy =  -38.6736795807 delta = 2.58236e-01
                  3253 integrals
  iter     2 energy =  -38.7561766817 delta = 4.90271e-02
                  3246 integrals
  iter     3 energy =  -38.7593358570 delta = 1.00295e-02
                  3253 integrals
  iter     4 energy =  -38.7596203060 delta = 4.28488e-03
                  3243 integrals
  iter     5 energy =  -38.7596354152 delta = 9.85269e-04
                  3253 integrals
  iter     6 energy =  -38.7596355593 delta = 1.67207e-04
                  3229 integrals
  iter     7 energy =  -38.7596355553 delta = 2.40569e-05
                  3253 integrals
  iter     8 energy =  -38.7596355629 delta = 4.66749e-06
                  3237 integrals
  iter     9 energy =  -38.7596355629 delta = 6.68201e-07
                  3253 integrals
  iter    10 energy =  -38.7596355629 delta = 3.09585e-07
                  3253 integrals
  iter    11 energy =  -38.7596355629 delta = 1.44936e-08

  HOMO is     3  A1 =  -0.379553
  LUMO is     1  B1 =   0.069328

  total scf energy =  -38.7596355629

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.0159044824
       2   H  -0.0000000000  -0.0039813878   0.0079522412
       3   H  -0.0000000000   0.0039813878   0.0079522412
Value of the MolecularEnergy:  -38.7596355629


  Gradient of the MolecularEnergy:
      1    0.0113378753
      2   -0.0144847118

  Function Parameters:
    value_accuracy    = 1.608811e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.608811e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 13
    nshell = 9
    nprim  = 16
    name = "pc-0"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    C   -0.166653  3.546698  2.619955
      2    H    0.083327  0.916673
      3    H    0.083327  0.916673

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    docc = [ 3 0 0 1 ]

  The following keywords in "basis1_ch2scfpc0c2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.16 0.16
  NAO:                        0.01 0.01
  calc:                       0.10 0.10
    compute gradient:         0.02 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.01 0.01
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.08 0.08
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.04 0.03
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.02 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.00
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.02 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.05 0.05

  End Time: Sun Jan  9 18:46:26 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfpc0c2v.qci0000644001335200001440000000341210250460716023025 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
3,0,0,1
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-0
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
c2v
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfpc1augc2v.in0000644001335200001440000000302710250460716023357 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-1-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 1 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 1 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfpc1augc2v.out0000644001335200001440000002052610250460716023563 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n73
  Start Time: Sun Jan  9 18:46:17 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-1-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 1 ]
  nbasis = 41

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = basis1_ch2scfpc1augc2v
    restart_file  = basis1_ch2scfpc1augc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 141862 bytes
  integral cache = 31844362 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      nuclear repulsion energy =    6.0343091106

                       565 integrals
      iter     1 energy =  -38.1977830172 delta = 6.27826e-01
                       565 integrals
      iter     2 energy =  -38.3633963150 delta = 1.95266e-01
                       565 integrals
      iter     3 energy =  -38.3714867545 delta = 5.20886e-02
                       565 integrals
      iter     4 energy =  -38.3719907171 delta = 1.64021e-02
                       565 integrals
      iter     5 energy =  -38.3720025645 delta = 2.47037e-03
                       565 integrals
      iter     6 energy =  -38.3720027017 delta = 2.35177e-04
                       565 integrals
      iter     7 energy =  -38.3720027017 delta = 2.15801e-06

      HOMO is     3  A1 =  -0.315665
      LUMO is     1  B1 =   0.224669

      total scf energy =  -38.3720027017

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(basis):            18     4     7    12
        Maximum orthogonalization residual = 5.71105
        Minimum orthogonalization residual = 0.0023223
        The number of electrons in the projected density = 7.99213

  nuclear repulsion energy =    6.0343091106

                234008 integrals
  iter     1 energy =  -38.7811463909 delta = 9.65504e-02
                234209 integrals
  iter     2 energy =  -38.8658693589 delta = 1.75687e-02
                234160 integrals
  iter     3 energy =  -38.8713092084 delta = 4.83390e-03
                234209 integrals
  iter     4 energy =  -38.8721083874 delta = 1.73109e-03
                234184 integrals
  iter     5 energy =  -38.8722293873 delta = 8.36743e-04
                234160 integrals
  iter     6 energy =  -38.8722353462 delta = 2.17608e-04
                234209 integrals
  iter     7 energy =  -38.8722354003 delta = 1.96772e-05
                234160 integrals
  iter     8 energy =  -38.8722354016 delta = 2.78187e-06
                234209 integrals
  iter     9 energy =  -38.8722354017 delta = 3.90349e-07
                234184 integrals
  iter    10 energy =  -38.8722354017 delta = 9.39682e-08
                234209 integrals
  iter    11 energy =  -38.8722354017 delta = 2.44298e-08

  HOMO is     3  A1 =  -0.396226
  LUMO is     1  B1 =   0.023311

  total scf energy =  -38.8722354017

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.0093783758
       2   H  -0.0000000000   0.0025491792   0.0046891879
       3   H  -0.0000000000  -0.0025491792   0.0046891879
Value of the MolecularEnergy:  -38.8722354017


  Gradient of the MolecularEnergy:
      1    0.0081692051
      2   -0.0002583271

  Function Parameters:
    value_accuracy    = 6.476615e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.476615e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 41
    nshell = 19
    nprim  = 33
    name = "pc-1-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    C   -0.117861  3.606825  2.499548  0.011487
      2    H    0.058930  0.937662  0.003408
      3    H    0.058930  0.937662  0.003408

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    docc = [ 3 0 0 1 ]

  The following keywords in "basis1_ch2scfpc1augc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.78 0.79
  NAO:                        0.03 0.04
  calc:                       0.71 0.70
    compute gradient:         0.23 0.23
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  0.20 0.21
        contribution:         0.17 0.18
          start thread:       0.17 0.18
          stop thread:        0.00 0.00
        setup:                0.03 0.03
    vector:                   0.47 0.47
      density:                0.01 0.00
      evals:                  0.05 0.01
      extrap:                 0.05 0.01
      fock:                   0.31 0.39
        accum:                0.00 0.00
        ao_gmat:              0.30 0.31
          start thread:       0.30 0.31
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.01
        setup:                0.01 0.03
        sum:                  0.00 0.00
        symm:                 0.00 0.04
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.02 0.01
          accum:              0.00 0.00
          ao_gmat:            0.01 0.00
            start thread:     0.01 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.01 0.00
  input:                      0.04 0.05

  End Time: Sun Jan  9 18:46:18 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfpc1augc2v.qci0000644001335200001440000000341610250460716023527 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
3,0,0,1
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-1-aug
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
c2v
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfpc1c2v.in0000644001335200001440000000302310250460716022656 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-1"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 1 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 1 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfpc1c2v.out0000644001335200001440000002050510250460716023063 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n81
  Start Time: Sun Jan  9 18:47:43 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-1.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 1 ]
  nbasis = 24

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = basis1_ch2scfpc1c2v
    restart_file  = basis1_ch2scfpc1c2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 118566 bytes
  integral cache = 31876634 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      nuclear repulsion energy =    6.0343091106

                       565 integrals
      iter     1 energy =  -38.1977830172 delta = 6.27826e-01
                       565 integrals
      iter     2 energy =  -38.3633963150 delta = 1.95266e-01
                       565 integrals
      iter     3 energy =  -38.3714867545 delta = 5.20886e-02
                       565 integrals
      iter     4 energy =  -38.3719907171 delta = 1.64021e-02
                       565 integrals
      iter     5 energy =  -38.3720025645 delta = 2.47037e-03
                       565 integrals
      iter     6 energy =  -38.3720027017 delta = 2.35177e-04
                       565 integrals
      iter     7 energy =  -38.3720027017 delta = 2.15801e-06

      HOMO is     3  A1 =  -0.315665
      LUMO is     1  B1 =   0.224669

      total scf energy =  -38.3720027017

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(basis):            11     2     4     7
        Maximum orthogonalization residual = 3.73727
        Minimum orthogonalization residual = 0.0396759
        The number of electrons in the projected density = 7.98744

  nuclear repulsion energy =    6.0343091106

                 31483 integrals
  iter     1 energy =  -38.7722446733 delta = 1.58711e-01
                 31672 integrals
  iter     2 energy =  -38.8630108272 delta = 3.09373e-02
                 31591 integrals
  iter     3 energy =  -38.8680771280 delta = 7.28637e-03
                 31672 integrals
  iter     4 energy =  -38.8686182254 delta = 2.63029e-03
                 31672 integrals
  iter     5 energy =  -38.8686765757 delta = 1.02961e-03
                 31672 integrals
  iter     6 energy =  -38.8686779816 delta = 1.98027e-04
                 31672 integrals
  iter     7 energy =  -38.8686779939 delta = 1.35363e-05
                 31591 integrals
  iter     8 energy =  -38.8686779949 delta = 4.47979e-06
                 31513 integrals
  iter     9 energy =  -38.8686779950 delta = 1.81692e-06
                 31672 integrals
  iter    10 energy =  -38.8686779950 delta = 3.74419e-07
                 31672 integrals
  iter    11 energy =  -38.8686779950 delta = 1.55316e-08

  HOMO is     3  A1 =  -0.392832
  LUMO is     1  B1 =   0.052666

  total scf energy =  -38.8686779950

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0113389656
       2   H  -0.0000000000   0.0031181186   0.0056694828
       3   H  -0.0000000000  -0.0031181186   0.0056694828
Value of the MolecularEnergy:  -38.8686779950


  Gradient of the MolecularEnergy:
      1    0.0098879264
      2   -0.0002514010

  Function Parameters:
    value_accuracy    = 2.648122e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.648122e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 24
    nshell = 12
    nprim  = 26
    name = "pc-1"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    C   -0.137056  3.606344  2.524465  0.006247
      2    H    0.068528  0.928848  0.002623
      3    H    0.068528  0.928848  0.002623

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    docc = [ 3 0 0 1 ]

  The following keywords in "basis1_ch2scfpc1c2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.28 0.29
  NAO:                        0.01 0.02
  calc:                       0.23 0.23
    compute gradient:         0.07 0.07
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.06 0.06
        contribution:         0.04 0.04
          start thread:       0.04 0.04
          stop thread:        0.00 0.00
        setup:                0.02 0.02
    vector:                   0.16 0.16
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.02 0.01
      fock:                   0.10 0.09
        accum:                0.00 0.00
        ao_gmat:              0.07 0.05
          start thread:       0.07 0.05
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.02
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.01 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.00
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.01 0.00
  input:                      0.04 0.05

  End Time: Sun Jan  9 18:47:43 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfpc1c2v.qci0000644001335200001440000000341210250460716023026 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
3,0,0,1
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-1
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
c2v
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfpc2augc2v.in0000644001335200001440000000302710250460716023360 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-2-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 1 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 1 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfpc2augc2v.out0000644001335200001440000002072410250460716023564 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n86
  Start Time: Sun Jan  9 18:46:04 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-2-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 1 ]
  nbasis = 92

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = basis1_ch2scfpc2augc2v
    restart_file  = basis1_ch2scfpc2augc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 773744 bytes
  integral cache = 31157808 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      nuclear repulsion energy =    6.0343091106

                       565 integrals
      iter     1 energy =  -38.1977830172 delta = 6.27826e-01
                       565 integrals
      iter     2 energy =  -38.3633963150 delta = 1.95266e-01
                       565 integrals
      iter     3 energy =  -38.3714867545 delta = 5.20886e-02
                       565 integrals
      iter     4 energy =  -38.3719907171 delta = 1.64021e-02
                       565 integrals
      iter     5 energy =  -38.3720025645 delta = 2.47037e-03
                       565 integrals
      iter     6 energy =  -38.3720027017 delta = 2.35177e-04
                       565 integrals
      iter     7 energy =  -38.3720027017 delta = 2.15801e-06

      HOMO is     3  A1 =  -0.315665
      LUMO is     1  B1 =   0.224669

      total scf energy =  -38.3720027017

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(basis):            35    12    18    27
        Maximum orthogonalization residual = 7.14011
        Minimum orthogonalization residual = 9.22807e-05
        The number of electrons in the projected density = 7.99486

  nuclear repulsion energy =    6.0343091106

               5308144 integrals
  iter     1 energy =  -38.8008968064 delta = 4.31098e-02
               5310073 integrals
  iter     2 energy =  -38.8864719277 delta = 1.34704e-02
               5310024 integrals
  iter     3 energy =  -38.8919441338 delta = 2.71288e-03
               5310073 integrals
  iter     4 energy =  -38.8927462250 delta = 7.35828e-04
               5310024 integrals
  iter     5 energy =  -38.8928538103 delta = 2.95637e-04
               5309908 integrals
  iter     6 energy =  -38.8928650911 delta = 1.08650e-04
               5310073 integrals
  iter     7 energy =  -38.8928652807 delta = 1.50384e-05
               5310024 integrals
  iter     8 energy =  -38.8928652933 delta = 5.69290e-06
               5310073 integrals
  iter     9 energy =  -38.8928652934 delta = 2.51489e-07
               5310024 integrals
  iter    10 energy =  -38.8928652934 delta = 5.61897e-08
               5310073 integrals
  iter    11 energy =  -38.8928652934 delta = 1.05281e-08

  HOMO is     3  A1 =  -0.396924
  LUMO is     1  B1 =   0.021886

  total scf energy =  -38.8928652934

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0139189287
       2   H  -0.0000000000   0.0050311878   0.0069594643
       3   H  -0.0000000000  -0.0050311878   0.0069594643
Value of the MolecularEnergy:  -38.8928652934


  Gradient of the MolecularEnergy:
      1    0.0125023903
      2    0.0017272361

  Function Parameters:
    value_accuracy    = 5.780587e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.780587e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 92
    nshell = 32
    nprim  = 53
    name = "pc-2-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    C   -0.095542  3.601538  2.475901  0.017846  0.000258
      2    H    0.047771  0.948809  0.002493  0.000926
      3    H    0.047771  0.948809  0.002493  0.000926

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    docc = [ 3 0 0 1 ]

  The following keywords in "basis1_ch2scfpc2augc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         15.44 15.47
  NAO:                         0.13  0.13
  calc:                       15.26 15.26
    compute gradient:          4.33  4.34
      nuc rep:                 0.00  0.00
      one electron gradient:   0.10  0.11
      overlap gradient:        0.04  0.04
      two electron gradient:   4.19  4.19
        contribution:          3.95  3.95
          start thread:        3.95  3.95
          stop thread:         0.00  0.00
        setup:                 0.24  0.24
    vector:                   10.93 10.92
      density:                 0.00  0.01
      evals:                   0.02  0.02
      extrap:                  0.03  0.02
      fock:                   10.71 10.72
        accum:                 0.00  0.00
        ao_gmat:              10.46 10.45
          start thread:       10.46 10.45
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.02  0.03
        setup:                 0.10  0.10
        sum:                   0.00  0.00
        symm:                  0.12  0.13
      vector:                  0.03  0.02
        density:               0.00  0.00
        evals:                 0.00  0.00
        extrap:                0.00  0.00
        fock:                  0.00  0.01
          accum:               0.00  0.00
          ao_gmat:             0.00  0.00
            start thread:      0.00  0.00
            stop thread:       0.00  0.00
          init pmax:           0.00  0.00
          local data:          0.00  0.00
          setup:               0.00  0.00
          sum:                 0.00  0.00
          symm:                0.00  0.00
  input:                       0.05  0.07

  End Time: Sun Jan  9 18:46:19 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfpc2augc2v.qci0000644001335200001440000000341610250460716023530 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
3,0,0,1
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-2-aug
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
c2v
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfpc2c2v.in0000644001335200001440000000302310250460716022657 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-2"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 1 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 1 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfpc2c2v.out0000644001335200001440000002071010250460716023062 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n84
  Start Time: Sun Jan  9 18:46:41 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-2.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 1 ]
  nbasis = 58

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = basis1_ch2scfpc2c2v
    restart_file  = basis1_ch2scfpc2c2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 719629 bytes
  integral cache = 31252995 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      nuclear repulsion energy =    6.0343091106

                       565 integrals
      iter     1 energy =  -38.1977830172 delta = 6.27826e-01
                       565 integrals
      iter     2 energy =  -38.3633963150 delta = 1.95266e-01
                       565 integrals
      iter     3 energy =  -38.3714867545 delta = 5.20886e-02
                       565 integrals
      iter     4 energy =  -38.3719907171 delta = 1.64021e-02
                       565 integrals
      iter     5 energy =  -38.3720025645 delta = 2.47037e-03
                       565 integrals
      iter     6 energy =  -38.3720027017 delta = 2.35177e-04
                       565 integrals
      iter     7 energy =  -38.3720027017 delta = 2.15801e-06

      HOMO is     3  A1 =  -0.315665
      LUMO is     1  B1 =   0.224669

      total scf energy =  -38.3720027017

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(basis):            23     7    11    17
        Maximum orthogonalization residual = 5.35469
        Minimum orthogonalization residual = 0.00456067
        The number of electrons in the projected density = 7.9945

  nuclear repulsion energy =    6.0343091106

                890124 integrals
  iter     1 energy =  -38.8000361647 delta = 6.20522e-02
                895867 integrals
  iter     2 energy =  -38.8859341681 delta = 1.45207e-02
                894093 integrals
  iter     3 energy =  -38.8913904721 delta = 2.68640e-03
                896083 integrals
  iter     4 energy =  -38.8920433104 delta = 1.04359e-03
                894763 integrals
  iter     5 energy =  -38.8921399530 delta = 4.60369e-04
                893715 integrals
  iter     6 energy =  -38.8921446244 delta = 1.22843e-04
                896083 integrals
  iter     7 energy =  -38.8921447116 delta = 2.17752e-05
                896083 integrals
  iter     8 energy =  -38.8921447123 delta = 1.31763e-06
                895165 integrals
  iter     9 energy =  -38.8921447123 delta = 2.33468e-07
                896083 integrals
  iter    10 energy =  -38.8921447123 delta = 6.38054e-08
                894093 integrals
  iter    11 energy =  -38.8921447123 delta = 1.59609e-08
                893379 integrals
  iter    12 energy =  -38.8921447123 delta = 1.21498e-08

  HOMO is     3  A1 =  -0.396185
  LUMO is     1  B1 =   0.038009

  total scf energy =  -38.8921447123

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.0136940160
       2   H  -0.0000000000   0.0049787865   0.0068470080
       3   H  -0.0000000000  -0.0049787865   0.0068470080
Value of the MolecularEnergy:  -38.8921447123


  Gradient of the MolecularEnergy:
      1    0.0123091219
      2    0.0017482032

  Function Parameters:
    value_accuracy    = 1.044399e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.044399e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 58
    nshell = 22
    nprim  = 43
    name = "pc-2"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    C   -0.093647  3.599998  2.477857  0.015631  0.000162
      2    H    0.046823  0.951206  0.001733  0.000238
      3    H    0.046823  0.951206  0.001733  0.000238

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    docc = [ 3 0 0 1 ]

  The following keywords in "basis1_ch2scfpc2c2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         2.59 2.61
  NAO:                        0.06 0.06
  calc:                       2.49 2.49
    compute gradient:         0.99 0.99
      nuc rep:                0.00 0.00
      one electron gradient:  0.05 0.05
      overlap gradient:       0.02 0.02
      two electron gradient:  0.92 0.93
        contribution:         0.81 0.82
          start thread:       0.81 0.82
          stop thread:        0.00 0.00
        setup:                0.11 0.11
    vector:                   1.50 1.50
      density:                0.01 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   1.38 1.38
        accum:                0.00 0.00
        ao_gmat:              1.24 1.24
          start thread:       1.24 1.24
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.02 0.01
        setup:                0.05 0.05
        sum:                  0.00 0.00
        symm:                 0.07 0.07
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.02 0.01
          accum:              0.00 0.00
          ao_gmat:            0.01 0.00
            start thread:     0.01 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.01 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.04 0.06

  End Time: Sun Jan  9 18:46:44 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfpc2c2v.qci0000644001335200001440000000341210250460716023027 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
3,0,0,1
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-2
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
c2v
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfpc3augc2v.in0000644001335200001440000000302710250460716023361 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-3-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 1 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 1 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfpc3augc2v.out0000644001335200001440000002112210250460716023556 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n75
  Start Time: Sun Jan  9 18:46:35 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-3-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 1 ]
  nbasis = 189

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = basis1_ch2scfpc3augc2v
    restart_file  = basis1_ch2scfpc3augc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3513564 bytes
  integral cache = 28199156 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      nuclear repulsion energy =    6.0343091106

                       565 integrals
      iter     1 energy =  -38.1977830172 delta = 6.27826e-01
                       565 integrals
      iter     2 energy =  -38.3633963150 delta = 1.95266e-01
                       565 integrals
      iter     3 energy =  -38.3714867545 delta = 5.20886e-02
                       565 integrals
      iter     4 energy =  -38.3719907171 delta = 1.64021e-02
                       565 integrals
      iter     5 energy =  -38.3720025645 delta = 2.47037e-03
                       565 integrals
      iter     6 energy =  -38.3720027017 delta = 2.35177e-04
                       565 integrals
      iter     7 energy =  -38.3720027017 delta = 2.15801e-06

      HOMO is     3  A1 =  -0.315665
      LUMO is     1  B1 =   0.224669

      total scf energy =  -38.3720027017

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(basis):            68    29    38    54
        Maximum orthogonalization residual = 9.08379
        Minimum orthogonalization residual = 1.18046e-06
        The number of electrons in the projected density = 7.9983

  nuclear repulsion energy =    6.0343091106

              88667097 integrals
  iter     1 energy =  -38.7901078018 delta = 1.40695e-02
              88935134 integrals
  iter     2 energy =  -38.8890733215 delta = 6.96876e-03
              88808810 integrals
  iter     3 energy =  -38.8945547956 delta = 9.64484e-04
              89041026 integrals
  iter     4 energy =  -38.8953789891 delta = 3.73563e-04
              88915446 integrals
  iter     5 energy =  -38.8954651837 delta = 1.18709e-04
              88803245 integrals
  iter     6 energy =  -38.8954684914 delta = 4.19395e-05
              89053792 integrals
  iter     7 energy =  -38.8954688154 delta = 1.84749e-05
              88851247 integrals
  iter     8 energy =  -38.8954688434 delta = 5.34825e-06
              89071690 integrals
  iter     9 energy =  -38.8954688434 delta = 1.07739e-07
              88931362 integrals
  iter    10 energy =  -38.8954688435 delta = 4.11885e-08
              88893618 integrals
  iter    11 energy =  -38.8954688435 delta = 2.14936e-08

  HOMO is     3  A1 =  -0.397206
  LUMO is     4  A1 =   0.018920

  total scf energy =  -38.8954688435

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0139176487
       2   H  -0.0000000000   0.0049631085   0.0069588244
       3   H  -0.0000000000  -0.0049631085   0.0069588244
Value of the MolecularEnergy:  -38.8954688435


  Gradient of the MolecularEnergy:
      1    0.0124807547
      2    0.0016127067

  Function Parameters:
    value_accuracy    = 1.704487e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.704487e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 189
    nshell = 55
    nprim  = 81
    name = "pc-3-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    C   -0.086228  3.605223  2.464520  0.015872  0.000433  0.000180
      2    H    0.043114  0.951840  0.003480  0.001195  0.000370
      3    H    0.043114  0.951840  0.003480  0.001195  0.000370

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    docc = [ 3 0 0 1 ]

  The following keywords in "basis1_ch2scfpc3augc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         330.84 330.85
  NAO:                          0.56   0.56
  calc:                       330.21 330.22
    compute gradient:          82.99  83.00
      nuc rep:                  0.00   0.00
      one electron gradient:    0.68   0.68
      overlap gradient:         0.22   0.22
      two electron gradient:   82.09  82.09
        contribution:          80.14  80.14
          start thread:        80.13  80.13
          stop thread:          0.00   0.00
        setup:                  1.95   1.95
    vector:                   247.22 247.22
      density:                  0.03   0.02
      evals:                    0.11   0.11
      extrap:                   0.07   0.09
      fock:                   246.44 246.47
        accum:                  0.00   0.00
        ao_gmat:              245.23 245.24
          start thread:       245.23 245.23
          stop thread:          0.00   0.00
        init pmax:              0.02   0.00
        local data:             0.11   0.12
        setup:                  0.44   0.44
        sum:                    0.00   0.00
        symm:                   0.57   0.58
      vector:                   0.03   0.02
        density:                0.00   0.00
        evals:                  0.00   0.00
        extrap:                 0.02   0.00
        fock:                   0.00   0.01
          accum:                0.00   0.00
          ao_gmat:              0.00   0.00
            start thread:       0.00   0.00
            stop thread:        0.00   0.00
          init pmax:            0.00   0.00
          local data:           0.00   0.00
          setup:                0.00   0.00
          sum:                  0.00   0.00
          symm:                 0.00   0.00
  input:                        0.07   0.07

  End Time: Sun Jan  9 18:52:06 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfpc3augc2v.qci0000644001335200001440000000341610250460716023531 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
3,0,0,1
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-3-aug
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
c2v
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfpc3c2v.in0000644001335200001440000000302310250460716022660 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-3"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 1 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 1 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfpc3c2v.out0000644001335200001440000002062310250460716023066 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n74
  Start Time: Sun Jan  9 18:46:28 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-3.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 1 ]
  nbasis = 132

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = basis1_ch2scfpc3c2v
    restart_file  = basis1_ch2scfpc3c2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3404351 bytes
  integral cache = 28455201 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      nuclear repulsion energy =    6.0343091106

                       565 integrals
      iter     1 energy =  -38.1977830172 delta = 6.27826e-01
                       565 integrals
      iter     2 energy =  -38.3633963150 delta = 1.95266e-01
                       565 integrals
      iter     3 energy =  -38.3714867545 delta = 5.20886e-02
                       565 integrals
      iter     4 energy =  -38.3719907171 delta = 1.64021e-02
                       565 integrals
      iter     5 energy =  -38.3720025645 delta = 2.47037e-03
                       565 integrals
      iter     6 energy =  -38.3720027017 delta = 2.35177e-04
                       565 integrals
      iter     7 energy =  -38.3720027017 delta = 2.15801e-06

      HOMO is     3  A1 =  -0.315665
      LUMO is     1  B1 =   0.224669

      total scf energy =  -38.3720027017

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(basis):            49    19    26    38
        Maximum orthogonalization residual = 7.62988
        Minimum orthogonalization residual = 0.000219629
        The number of electrons in the projected density = 7.99826

  nuclear repulsion energy =    6.0343091106

              20966519 integrals
  iter     1 energy =  -38.7903439640 delta = 1.81798e-02
              21445736 integrals
  iter     2 energy =  -38.8890316676 delta = 6.16956e-03
              21305734 integrals
  iter     3 energy =  -38.8944010466 delta = 1.35110e-03
              21602618 integrals
  iter     4 energy =  -38.8953258464 delta = 5.39647e-04
              21249830 integrals
  iter     5 energy =  -38.8954108751 delta = 1.42500e-04
              21718702 integrals
  iter     6 energy =  -38.8954165202 delta = 4.32813e-05
              21220312 integrals
  iter     7 energy =  -38.8954166108 delta = 7.46390e-06
              21747489 integrals
  iter     8 energy =  -38.8954166257 delta = 2.32369e-06
              21756655 integrals
  iter     9 energy =  -38.8954166258 delta = 1.28872e-07
              21427663 integrals
  iter    10 energy =  -38.8954166258 delta = 6.02796e-08

  HOMO is     3  A1 =  -0.397133
  LUMO is     1  B1 =   0.028978

  total scf energy =  -38.8954166258

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0138790647
       2   H  -0.0000000000   0.0049721002   0.0069395323
       3   H  -0.0000000000  -0.0049721002   0.0069395323
Value of the MolecularEnergy:  -38.8954166258


  Gradient of the MolecularEnergy:
      1    0.0124530471
      2    0.0016467180

  Function Parameters:
    value_accuracy    = 4.265644e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.265644e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 132
    nshell = 42
    nprim  = 68
    name = "pc-3"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    C   -0.087608  3.605330  2.466040  0.015610  0.000426  0.000202
      2    H    0.043804  0.952367  0.003283  0.000473  0.000072
      3    H    0.043804  0.952367  0.003283  0.000473  0.000072

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    docc = [ 3 0 0 1 ]

  The following keywords in "basis1_ch2scfpc3c2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         71.44 71.50
  NAO:                         0.27  0.27
  calc:                       71.12 71.16
    compute gradient:         20.06 20.06
      nuc rep:                 0.00  0.00
      one electron gradient:   0.31  0.31
      overlap gradient:        0.10  0.10
      two electron gradient:  19.65 19.65
        contribution:         18.86 18.85
          start thread:       18.84 18.85
          stop thread:         0.00  0.00
        setup:                 0.79  0.79
    vector:                   51.06 51.11
      density:                 0.00  0.01
      evals:                   0.05  0.04
      extrap:                  0.02  0.04
      fock:                   50.69 50.73
        accum:                 0.00  0.00
        ao_gmat:              50.13 50.16
          start thread:       50.13 50.12
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.04  0.05
        setup:                 0.20  0.21
        sum:                   0.00  0.00
        symm:                  0.26  0.27
      vector:                  0.03  0.02
        density:               0.00  0.00
        evals:                 0.00  0.00
        extrap:                0.00  0.00
        fock:                  0.02  0.01
          accum:               0.00  0.00
          ao_gmat:             0.00  0.00
            start thread:      0.00  0.00
            stop thread:       0.00  0.00
          init pmax:           0.00  0.00
          local data:          0.00  0.00
          setup:               0.02  0.00
          sum:                 0.00  0.00
          symm:                0.00  0.00
  input:                       0.05  0.07

  End Time: Sun Jan  9 18:47:39 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfpc3c2v.qci0000644001335200001440000000341210250460716023030 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
3,0,0,1
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-3
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
c2v
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfpc4augc2v.in0000644001335200001440000000302710250460716023362 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-4-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 1 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 1 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfpc4augc2v.out0000644001335200001440000002116410250460716023565 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n83
  Start Time: Sun Jan  9 18:47:31 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-4-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 1 ]
  nbasis = 321

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = basis1_ch2scfpc4augc2v
    restart_file  = basis1_ch2scfpc4augc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 12983641 bytes
  integral cache = 18189463 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      nuclear repulsion energy =    6.0343091106

                       565 integrals
      iter     1 energy =  -38.1977830172 delta = 6.27826e-01
                       565 integrals
      iter     2 energy =  -38.3633963150 delta = 1.95266e-01
                       565 integrals
      iter     3 energy =  -38.3714867545 delta = 5.20886e-02
                       565 integrals
      iter     4 energy =  -38.3719907171 delta = 1.64021e-02
                       565 integrals
      iter     5 energy =  -38.3720025645 delta = 2.47037e-03
                       565 integrals
      iter     6 energy =  -38.3720027017 delta = 2.35177e-04
                       565 integrals
      iter     7 energy =  -38.3720027017 delta = 2.15801e-06

      HOMO is     3  A1 =  -0.315665
      LUMO is     1  B1 =   0.224669

      total scf energy =  -38.3720027017

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(basis):           110    53    67    91
        Maximum orthogonalization residual = 10.511
        Minimum orthogonalization residual = 3.3288e-07
        The number of electrons in the projected density = 7.99902

  nuclear repulsion energy =    6.0343091106

             710397854 integrals
  iter     1 energy =  -38.7632336793 delta = 2.50196e-02
             708188472 integrals
  iter     2 energy =  -38.8895117812 delta = 2.27832e-02
             714119381 integrals
  iter     3 energy =  -38.8949837306 delta = 1.05490e-03
             710077720 integrals
  iter     4 energy =  -38.8957635540 delta = 1.56850e-04
             716902830 integrals
  iter     5 energy =  -38.8958988721 delta = 5.19178e-05
             711597166 integrals
  iter     6 energy =  -38.8959142469 delta = 1.76941e-05
             709378489 integrals
  iter     7 energy =  -38.8959154428 delta = 5.99369e-06
             718949309 integrals
  iter     8 energy =  -38.8959154700 delta = 1.31340e-06
             719609141 integrals
  iter     9 energy =  -38.8959154704 delta = 1.26072e-07
             710135565 integrals
  iter    10 energy =  -38.8959154704 delta = 2.17906e-08

  HOMO is     3  A1 =  -0.397244
  LUMO is     4  A1 =   0.015769

  total scf energy =  -38.8959154704

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.0138792793
       2   H  -0.0000000000   0.0049368135   0.0069396397
       3   H  -0.0000000000  -0.0049368135   0.0069396397
Value of the MolecularEnergy:  -38.8959154704


  Gradient of the MolecularEnergy:
      1    0.0124425255
      2    0.0015869276

  Function Parameters:
    value_accuracy    = 3.886931e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.886931e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 321
    nshell = 81
    nprim  = 110
    name = "pc-4-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    C   -0.085622  3.605217  2.464769  0.014711  0.000330  0.000581  0.000014
      2    H    0.042811  0.951699  0.003468  0.001422  0.000556  0.000044
      3    H    0.042811  0.951699  0.003468  0.001422  0.000556  0.000044

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    docc = [ 3 0 0 1 ]

  The following keywords in "basis1_ch2scfpc4augc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU    Wall
mpqc:                         3390.72 3390.66
  NAO:                           2.22    2.22
  calc:                       3388.40 3388.33
    compute gradient:          955.09  955.07
      nuc rep:                   0.00    0.00
      one electron gradient:     4.32    4.32
      overlap gradient:          1.00    1.00
      two electron gradient:   949.76  949.74
        contribution:          937.47  937.45
          start thread:        937.44  937.42
          stop thread:           0.00    0.00
        setup:                  12.29   12.29
    vector:                   2433.31 2433.26
      density:                   0.08    0.07
      evals:                     0.39    0.39
      extrap:                    0.28    0.28
      fock:                   2430.00 2429.94
        accum:                   0.00    0.00
        ao_gmat:              2425.06 2425.03
          start thread:       2425.06 2425.03
          stop thread:           0.00    0.00
        init pmax:               0.02    0.01
        local data:              0.32    0.31
        setup:                   1.86    1.86
        sum:                     0.00    0.00
        symm:                    2.34    2.33
      vector:                    0.02    0.02
        density:                 0.00    0.00
        evals:                   0.00    0.00
        extrap:                  0.00    0.00
        fock:                    0.02    0.01
          accum:                 0.00    0.00
          ao_gmat:               0.00    0.00
            start thread:        0.00    0.00
            stop thread:         0.00    0.00
          init pmax:             0.00    0.00
          local data:            0.00    0.00
          setup:                 0.00    0.00
          sum:                   0.00    0.00
          symm:                  0.02    0.00
  input:                         0.10    0.11

  End Time: Sun Jan  9 19:44:02 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfpc4augc2v.qci0000644001335200001440000000341610250460716023532 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
3,0,0,1
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-4-aug
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
c2v
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfpc4c2v.in0000644001335200001440000000302310250460716022661 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-4"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 1 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 1 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfpc4c2v.out0000644001335200001440000002102010250460716023057 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n87
  Start Time: Sun Jan  9 18:46:28 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-4.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 1 ]
  nbasis = 235

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = basis1_ch2scfpc4c2v
    restart_file  = basis1_ch2scfpc4c2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 12799553 bytes
  integral cache = 18756767 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      nuclear repulsion energy =    6.0343091106

                       565 integrals
      iter     1 energy =  -38.1977830172 delta = 6.27826e-01
                       565 integrals
      iter     2 energy =  -38.3633963150 delta = 1.95266e-01
                       565 integrals
      iter     3 energy =  -38.3714867545 delta = 5.20886e-02
                       565 integrals
      iter     4 energy =  -38.3719907171 delta = 1.64021e-02
                       565 integrals
      iter     5 energy =  -38.3720025645 delta = 2.47037e-03
                       565 integrals
      iter     6 energy =  -38.3720027017 delta = 2.35177e-04
                       565 integrals
      iter     7 energy =  -38.3720027017 delta = 2.15801e-06

      HOMO is     3  A1 =  -0.315665
      LUMO is     1  B1 =   0.224669

      total scf energy =  -38.3720027017

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(basis):            83    37    48    67
        Maximum orthogonalization residual = 9.23231
        Minimum orthogonalization residual = 2.82093e-05
        The number of electrons in the projected density = 7.99896

  nuclear repulsion energy =    6.0343091106

             202621401 integrals
  iter     1 energy =  -38.7633778775 delta = 2.14146e-02
             200749619 integrals
  iter     2 energy =  -38.8895114327 delta = 1.81173e-02
             204806467 integrals
  iter     3 energy =  -38.8949832536 delta = 8.08939e-04
             201605925 integrals
  iter     4 energy =  -38.8957628115 delta = 2.09460e-04
             200469312 integrals
  iter     5 energy =  -38.8959029668 delta = 9.28122e-05
             207023604 integrals
  iter     6 energy =  -38.8959122060 delta = 1.99632e-05
             202391155 integrals
  iter     7 energy =  -38.8959131270 delta = 6.92525e-06
             208152468 integrals
  iter     8 energy =  -38.8959131447 delta = 1.13864e-06
             200807417 integrals
  iter     9 energy =  -38.8959131450 delta = 1.38259e-07
             209252791 integrals
  iter    10 energy =  -38.8959131450 delta = 1.56365e-08

  HOMO is     3  A1 =  -0.397241
  LUMO is     1  B1 =   0.025752

  total scf energy =  -38.8959131450

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0138782374
       2   H  -0.0000000000   0.0049372794   0.0069391187
       3   H  -0.0000000000  -0.0049372794   0.0069391187
Value of the MolecularEnergy:  -38.8959131450


  Gradient of the MolecularEnergy:
      1    0.0124418449
      2    0.0015882234

  Function Parameters:
    value_accuracy    = 4.683815e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.683815e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 235
    nshell = 65
    nprim  = 94
    name = "pc-4"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    C   -0.087573  3.605209  2.465381  0.015956  0.000419  0.000587  0.000021
      2    H    0.043787  0.951843  0.003123  0.000871  0.000369  0.000007
      3    H    0.043787  0.951843  0.003123  0.000871  0.000369  0.000007

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    docc = [ 3 0 0 1 ]

  The following keywords in "basis1_ch2scfpc4c2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         868.53 868.58
  NAO:                          1.01   1.01
  calc:                       867.44 867.48
    compute gradient:         242.73 242.74
      nuc rep:                  0.00   0.00
      one electron gradient:    1.87   1.88
      overlap gradient:         0.51   0.51
      two electron gradient:  240.35 240.36
        contribution:         235.15 235.16
          start thread:       235.13 235.14
          stop thread:          0.00   0.00
        setup:                  5.20   5.20
    vector:                   624.71 624.74
      density:                  0.01   0.03
      evals:                    0.19   0.18
      extrap:                   0.13   0.14
      fock:                   623.10 623.14
        accum:                  0.00   0.00
        ao_gmat:              620.53 620.57
          start thread:       620.53 620.56
          stop thread:          0.00   0.00
        init pmax:              0.02   0.01
        local data:             0.15   0.17
        setup:                  1.00   0.99
        sum:                    0.00   0.00
        symm:                   1.20   1.20
      vector:                   0.02   0.02
        density:                0.00   0.00
        evals:                  0.00   0.00
        extrap:                 0.00   0.00
        fock:                   0.02   0.01
          accum:                0.00   0.00
          ao_gmat:              0.00   0.00
            start thread:       0.00   0.00
            stop thread:        0.00   0.00
          init pmax:            0.00   0.00
          local data:           0.00   0.00
          setup:                0.01   0.00
          sum:                  0.00   0.00
          symm:                 0.00   0.00
  input:                        0.07   0.09

  End Time: Sun Jan  9 19:00:57 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfpc4c2v.qci0000644001335200001440000000341210250460716023031 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
3,0,0,1
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-4
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
c2v
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfsto2gc2v.in0000644001335200001440000000302510250460716023233 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-2G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 1 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 1 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfsto2gc2v.out0000644001335200001440000001766510250460716023453 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n79
  Start Time: Sun Jan  9 18:48:21 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-2g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 1 ]
  nbasis = 7

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = basis1_ch2scfsto2gc2v
    restart_file  = basis1_ch2scfsto2gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 11458 bytes
  integral cache = 31988094 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      nuclear repulsion energy =    6.0343091106

                       565 integrals
      iter     1 energy =  -38.1977830172 delta = 6.27826e-01
                       565 integrals
      iter     2 energy =  -38.3633963150 delta = 1.95266e-01
                       565 integrals
      iter     3 energy =  -38.3714867545 delta = 5.20886e-02
                       565 integrals
      iter     4 energy =  -38.3719907171 delta = 1.64021e-02
                       565 integrals
      iter     5 energy =  -38.3720025645 delta = 2.47037e-03
                       565 integrals
      iter     6 energy =  -38.3720027017 delta = 2.35177e-04
                       565 integrals
      iter     7 energy =  -38.3720027017 delta = 2.15801e-06

      HOMO is     3  A1 =  -0.315665
      LUMO is     1  B1 =   0.224669

      total scf energy =  -38.3720027017

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(basis):             4     0     1     2
        Maximum orthogonalization residual = 1.93697
        Minimum orthogonalization residual = 0.271572
        The number of electrons in the projected density = 7.97593

  nuclear repulsion energy =    6.0343091106

                   565 integrals
  iter     1 energy =  -37.2358815790 delta = 6.50013e-01
                   565 integrals
  iter     2 energy =  -37.2374490035 delta = 1.44710e-02
                   565 integrals
  iter     3 energy =  -37.2374676554 delta = 2.35014e-03
                   565 integrals
  iter     4 energy =  -37.2374702003 delta = 1.24409e-03
                   565 integrals
  iter     5 energy =  -37.2374702121 delta = 9.23812e-05
                   565 integrals
  iter     6 energy =  -37.2374702121 delta = 1.15497e-06
                   565 integrals
  iter     7 energy =  -37.2374702121 delta = 2.24487e-08

  HOMO is     3  A1 =  -0.294005
  LUMO is     1  B1 =   0.242436

  total scf energy =  -37.2374702121

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000   0.0000000000   0.0229625317
       2   H  -0.0000000000  -0.0068432421  -0.0114812659
       3   H  -0.0000000000   0.0068432421  -0.0114812659
Value of the MolecularEnergy:  -37.2374702121


  Gradient of the MolecularEnergy:
      1   -0.0201842270
      2   -0.0003852320

  Function Parameters:
    value_accuracy    = 2.641199e-12 (1.000000e-08) (computed)
    gradient_accuracy = 2.641199e-10 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 7
    nshell = 4
    nprim  = 8
    name = "STO-2G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    C    0.216385  3.615196  2.168419
      2    H   -0.108192  1.108192
      3    H   -0.108192  1.108192

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    docc = [ 3 0 0 1 ]

  The following keywords in "basis1_ch2scfsto2gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.10 0.11
  NAO:                        0.00 0.00
  calc:                       0.06 0.06
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.00
    vector:                   0.05 0.05
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.02 0.00
      vector:                 0.03 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.02 0.00
        fock:                 0.00 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.00
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.04 0.05

  End Time: Sun Jan  9 18:48:21 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfsto2gc2v.qci0000644001335200001440000000330010250460716023375 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,1
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
STO-2G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfsto3gc2v.in0000644001335200001440000000302510250460716023234 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 1 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 1 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfsto3gc2v.out0000644001335200001440000001643010250460716023441 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n81
  Start Time: Sun Jan  9 18:47:44 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 1 ]
  nbasis = 7

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = basis1_ch2scfsto3gc2v
    restart_file  = basis1_ch2scfsto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15938 bytes
  integral cache = 31983614 bytes
  Using symmetric orthogonalization.
  n(basis):             4     0     1     2
  Maximum orthogonalization residual = 1.93747
  Minimum orthogonalization residual = 0.278081
  Using symmetric orthogonalization.
  n(basis):             4     0     1     2
  Maximum orthogonalization residual = 1.93747
  Minimum orthogonalization residual = 0.278081
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      Starting from core Hamiltonian guess

      nuclear repulsion energy =    6.0343091106

                       565 integrals
      iter     1 energy =  -38.1977830172 delta = 6.27826e-01
                       565 integrals
      iter     2 energy =  -38.3633963150 delta = 1.95266e-01
                       565 integrals
      iter     3 energy =  -38.3714867545 delta = 5.20886e-02
                       565 integrals
      iter     4 energy =  -38.3719907171 delta = 1.64021e-02
                       565 integrals
      iter     5 energy =  -38.3720025645 delta = 2.47037e-03
                       565 integrals
      iter     6 energy =  -38.3720027017 delta = 2.35177e-04
                       565 integrals
      iter     7 energy =  -38.3720027017 delta = 2.15801e-06

      HOMO is     3  A1 =  -0.315665
      LUMO is     1  B1 =   0.224669

      total scf energy =  -38.3720027017

  nuclear repulsion energy =    6.0343091106

                   565 integrals
  iter     1 energy =  -38.3720027017 delta = 6.45799e-01
                   565 integrals
  iter     2 energy =  -38.3720027017 delta = 1.48167e-11

  HOMO is     3  A1 =  -0.315665
  LUMO is     1  B1 =   0.224669

  total scf energy =  -38.3720027017

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000   0.0000000000   0.0157601440
       2   H  -0.0000000000  -0.0066893682  -0.0078800720
       3   H  -0.0000000000   0.0066893682  -0.0078800720
Value of the MolecularEnergy:  -38.3720027017


  Gradient of the MolecularEnergy:
      1   -0.0144569680
      2   -0.0036347373

  Function Parameters:
    value_accuracy    = 4.228446e-12 (1.000000e-08) (computed)
    gradient_accuracy = 4.228446e-10 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 7
    nshell = 4
    nprim  = 12
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    C    0.158478  3.611847  2.229675
      2    H   -0.079239  1.079239
      3    H   -0.079239  1.079239

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    docc = [ 3 0 0 1 ]

  The following keywords in "basis1_ch2scfsto3gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.11 0.10
  NAO:                        0.01 0.00
  calc:                       0.05 0.05
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.04 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.01 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.00
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.01 0.00
  input:                      0.05 0.05

  End Time: Sun Jan  9 18:47:44 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfsto3gc2v.qci0000644001335200001440000000330010250460716023376 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,1
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
STO-3G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfsto3gsc2v.in0000644001335200001440000000302610250460716023420 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 1 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 1 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfsto3gsc2v.out0000644001335200001440000001643510250460716023631 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n73
  Start Time: Sun Jan  9 18:46:19 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-3gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 1 ]
  nbasis = 7

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = basis1_ch2scfsto3gsc2v
    restart_file  = basis1_ch2scfsto3gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15938 bytes
  integral cache = 31983614 bytes
  Using symmetric orthogonalization.
  n(basis):             4     0     1     2
  Maximum orthogonalization residual = 1.93747
  Minimum orthogonalization residual = 0.278081
  Using symmetric orthogonalization.
  n(basis):             4     0     1     2
  Maximum orthogonalization residual = 1.93747
  Minimum orthogonalization residual = 0.278081
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      Starting from core Hamiltonian guess

      nuclear repulsion energy =    6.0343091106

                       565 integrals
      iter     1 energy =  -38.1977830172 delta = 6.27826e-01
                       565 integrals
      iter     2 energy =  -38.3633963150 delta = 1.95266e-01
                       565 integrals
      iter     3 energy =  -38.3714867545 delta = 5.20886e-02
                       565 integrals
      iter     4 energy =  -38.3719907171 delta = 1.64021e-02
                       565 integrals
      iter     5 energy =  -38.3720025645 delta = 2.47037e-03
                       565 integrals
      iter     6 energy =  -38.3720027017 delta = 2.35177e-04
                       565 integrals
      iter     7 energy =  -38.3720027017 delta = 2.15801e-06

      HOMO is     3  A1 =  -0.315665
      LUMO is     1  B1 =   0.224669

      total scf energy =  -38.3720027017

  nuclear repulsion energy =    6.0343091106

                   565 integrals
  iter     1 energy =  -38.3720027017 delta = 6.45799e-01
                   565 integrals
  iter     2 energy =  -38.3720027017 delta = 1.48167e-11

  HOMO is     3  A1 =  -0.315665
  LUMO is     1  B1 =   0.224669

  total scf energy =  -38.3720027017

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000   0.0000000000   0.0157601440
       2   H  -0.0000000000  -0.0066893682  -0.0078800720
       3   H  -0.0000000000   0.0066893682  -0.0078800720
Value of the MolecularEnergy:  -38.3720027017


  Gradient of the MolecularEnergy:
      1   -0.0144569680
      2   -0.0036347373

  Function Parameters:
    value_accuracy    = 4.228446e-12 (1.000000e-08) (computed)
    gradient_accuracy = 4.228446e-10 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 7
    nshell = 4
    nprim  = 12
    name = "STO-3G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    C    0.158478  3.611847  2.229675
      2    H   -0.079239  1.079239
      3    H   -0.079239  1.079239

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    docc = [ 3 0 0 1 ]

  The following keywords in "basis1_ch2scfsto3gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.10 0.10
  NAO:                        0.00 0.00
  calc:                       0.04 0.05
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.00 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.03 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
      vector:                 0.03 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.02 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.00
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.02 0.00
  input:                      0.05 0.05

  End Time: Sun Jan  9 18:46:19 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfsto3gsc2v.qci0000644001335200001440000000330110250460716023562 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,1
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
STO-3G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfsto6gc2v.in0000644001335200001440000000302510250460716023237 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-6G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 3 0 0 1 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 3 0 0 1 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfsto6gc2v.out0000644001335200001440000001766610250460716023460 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n88
  Start Time: Sun Jan  9 18:46:05 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-6g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 1 ]
  nbasis = 7

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = basis1_ch2scfsto6gc2v
    restart_file  = basis1_ch2scfsto6gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 40130 bytes
  integral cache = 31959422 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      nuclear repulsion energy =    6.0343091106

                       565 integrals
      iter     1 energy =  -38.1977830172 delta = 6.27826e-01
                       565 integrals
      iter     2 energy =  -38.3633963150 delta = 1.95266e-01
                       565 integrals
      iter     3 energy =  -38.3714867545 delta = 5.20886e-02
                       565 integrals
      iter     4 energy =  -38.3719907171 delta = 1.64021e-02
                       565 integrals
      iter     5 energy =  -38.3720025645 delta = 2.47037e-03
                       565 integrals
      iter     6 energy =  -38.3720027017 delta = 2.35177e-04
                       565 integrals
      iter     7 energy =  -38.3720027017 delta = 2.15801e-06

      HOMO is     3  A1 =  -0.315665
      LUMO is     1  B1 =   0.224669

      total scf energy =  -38.3720027017

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(basis):             4     0     1     2
        Maximum orthogonalization residual = 1.93792
        Minimum orthogonalization residual = 0.278907
        The number of electrons in the projected density = 7.99726

  nuclear repulsion energy =    6.0343091106

                   565 integrals
  iter     1 energy =  -38.7495969210 delta = 6.44819e-01
                   565 integrals
  iter     2 energy =  -38.7497073996 delta = 2.40869e-03
                   565 integrals
  iter     3 energy =  -38.7497089487 delta = 6.56568e-04
                   565 integrals
  iter     4 energy =  -38.7497091291 delta = 3.39787e-04
                   565 integrals
  iter     5 energy =  -38.7497091302 delta = 2.09491e-05
                   565 integrals
  iter     6 energy =  -38.7497091302 delta = 3.13510e-06
                   565 integrals
  iter     7 energy =  -38.7497091302 delta = 1.42410e-10

  HOMO is     3  A1 =  -0.319259
  LUMO is     1  B1 =   0.220302

  total scf energy =  -38.7497091302

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000   0.0000000000   0.0094052827
       2   H  -0.0000000000  -0.0038139301  -0.0047026414
       3   H  -0.0000000000   0.0038139301  -0.0047026414
Value of the MolecularEnergy:  -38.7497091302


  Gradient of the MolecularEnergy:
      1   -0.0085736104
      2   -0.0018678311

  Function Parameters:
    value_accuracy    = 3.946377e-12 (1.000000e-08) (computed)
    gradient_accuracy = 3.946377e-10 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 7
    nshell = 4
    nprim  = 24
    name = "STO-6G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    C    0.154704  3.607674  2.237622
      2    H   -0.077352  1.077352
      3    H   -0.077352  1.077352

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    docc = [ 3 0 0 1 ]

  The following keywords in "basis1_ch2scfsto6gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.25 0.27
  NAO:                        0.00 0.00
  calc:                       0.19 0.19
    compute gradient:         0.09 0.09
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.08 0.08
        contribution:         0.03 0.03
          start thread:       0.03 0.03
          stop thread:        0.00 0.00
        setup:                0.05 0.05
    vector:                   0.10 0.10
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.00
      fock:                   0.04 0.05
        accum:                0.00 0.00
        ao_gmat:              0.02 0.04
          start thread:       0.02 0.04
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00
      vector:                 0.03 0.02
        density:              0.01 0.00
        evals:                0.01 0.00
        extrap:               0.00 0.00
        fock:                 0.00 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.00
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.06 0.07

  End Time: Sun Jan  9 18:46:05 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_ch2scfsto6gc2v.qci0000644001335200001440000000330010250460716023401 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
3,0,0,1
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
STO-6G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf321gc2v.in0000644001335200001440000000274410250460716022674 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf321gc2v.out0000644001335200001440000002043710250460716023074 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n79
  Start Time: Sun Jan  9 18:48:22 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):             7     0     4     2
        Maximum orthogonalization residual = 3.14912
        Minimum orthogonalization residual = 0.108676
        The number of electrons in the projected density = 9.9536

  docc = [ 3 0 1 1 ]
  nbasis = 13

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2oscf321gc2v
    restart_file  = basis1_h2oscf321gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15980 bytes
  integral cache = 31982564 bytes
  nuclear repulsion energy =    9.2104861547

                  3994 integrals
  iter     1 energy =  -75.4866363123 delta = 3.14781e-01
                  3994 integrals
  iter     2 energy =  -75.5740097094 delta = 4.61753e-02
                  3994 integrals
  iter     3 energy =  -75.5839431166 delta = 1.46556e-02
                  3994 integrals
  iter     4 energy =  -75.5854517664 delta = 4.59442e-03
                  3994 integrals
  iter     5 energy =  -75.5856202652 delta = 2.56236e-03
                  3994 integrals
  iter     6 energy =  -75.5856219345 delta = 2.85129e-04
                  3994 integrals
  iter     7 energy =  -75.5856220275 delta = 6.68205e-05
                  3994 integrals
  iter     8 energy =  -75.5856220369 delta = 2.52410e-05
                  3994 integrals
  iter     9 energy =  -75.5856220370 delta = 2.24758e-06
                  3994 integrals
  iter    10 energy =  -75.5856220370 delta = 5.25105e-07
                  3994 integrals
  iter    11 energy =  -75.5856220370 delta = 2.56866e-08

  HOMO is     1  B2 =  -0.476607
  LUMO is     4  A1 =   0.265158

  total scf energy =  -75.5856220370

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O   0.0000000000   0.0000000000  -0.0172677197
       2   H  -0.0078169918  -0.0000000000   0.0086338599
       3   H   0.0078169918  -0.0000000000   0.0086338599
Value of the MolecularEnergy:  -75.5856220370


  Gradient of the MolecularEnergy:
      1    0.0151953910
      2   -0.0069680397

  Function Parameters:
    value_accuracy    = 1.210397e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.210397e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 13
    nshell = 7
    nprim  = 12
    name = "3-21G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    O   -0.881240  3.751772  5.129468
      2    H    0.440620  0.559380
      3    H    0.440620  0.559380

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_h2oscf321gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.14 0.15
  NAO:                        0.01 0.01
  calc:                       0.05 0.05
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.04 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.03 0.03
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.08 0.09
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.02 0.00

  End Time: Sun Jan  9 18:48:22 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf321gc2v.qci0000644001335200001440000000326610250460716023042 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
3-21G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf321gsc2v.in0000644001335200001440000000274510250460716023060 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf321gsc2v.out0000644001335200001440000002044410250460716023255 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n89
  Start Time: Sun Jan  9 18:46:19 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):             7     0     4     2
        Maximum orthogonalization residual = 3.14912
        Minimum orthogonalization residual = 0.108676
        The number of electrons in the projected density = 9.9536

  docc = [ 3 0 1 1 ]
  nbasis = 13

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2oscf321gsc2v
    restart_file  = basis1_h2oscf321gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15980 bytes
  integral cache = 31982564 bytes
  nuclear repulsion energy =    9.2104861547

                  3994 integrals
  iter     1 energy =  -75.4866363123 delta = 3.14781e-01
                  3994 integrals
  iter     2 energy =  -75.5740097094 delta = 4.61753e-02
                  3994 integrals
  iter     3 energy =  -75.5839431166 delta = 1.46556e-02
                  3994 integrals
  iter     4 energy =  -75.5854517664 delta = 4.59442e-03
                  3994 integrals
  iter     5 energy =  -75.5856202652 delta = 2.56236e-03
                  3994 integrals
  iter     6 energy =  -75.5856219345 delta = 2.85129e-04
                  3994 integrals
  iter     7 energy =  -75.5856220275 delta = 6.68205e-05
                  3994 integrals
  iter     8 energy =  -75.5856220369 delta = 2.52410e-05
                  3994 integrals
  iter     9 energy =  -75.5856220370 delta = 2.24758e-06
                  3994 integrals
  iter    10 energy =  -75.5856220370 delta = 5.25105e-07
                  3994 integrals
  iter    11 energy =  -75.5856220370 delta = 2.56866e-08

  HOMO is     1  B2 =  -0.476607
  LUMO is     4  A1 =   0.265158

  total scf energy =  -75.5856220370

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O   0.0000000000   0.0000000000  -0.0172677197
       2   H  -0.0078169918  -0.0000000000   0.0086338599
       3   H   0.0078169918  -0.0000000000   0.0086338599
Value of the MolecularEnergy:  -75.5856220370


  Gradient of the MolecularEnergy:
      1    0.0151953910
      2   -0.0069680397

  Function Parameters:
    value_accuracy    = 1.210397e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.210397e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 13
    nshell = 7
    nprim  = 12
    name = "3-21G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    O   -0.881240  3.751772  5.129468
      2    H    0.440620  0.559380
      3    H    0.440620  0.559380

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_h2oscf321gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.12 0.16
  NAO:                        0.00 0.01
  calc:                       0.06 0.05
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.05 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.03 0.03
        accum:                0.00 0.00
        ao_gmat:              0.02 0.01
          start thread:       0.02 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.06 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:46:19 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf321gsc2v.qci0000644001335200001440000000326710250460716023226 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
3-21G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf321ppgc2v.in0000644001335200001440000000274610250460716023236 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21++G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf321ppgc2v.out0000644001335200001440000002060610250460716023432 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n81
  Start Time: Sun Jan  9 18:47:45 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21PPg.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            10     0     6     3
        Maximum orthogonalization residual = 4.79354
        Minimum orthogonalization residual = 0.0213921
        The number of electrons in the projected density = 9.9586

  docc = [ 3 0 1 1 ]
  nbasis = 19

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2oscf321ppgc2v
    restart_file  = basis1_h2oscf321ppgc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 20567 bytes
  integral cache = 31976393 bytes
  nuclear repulsion energy =    9.2104861547

                 14902 integrals
  iter     1 energy =  -75.4804030705 delta = 2.21582e-01
                 14902 integrals
  iter     2 energy =  -75.5985242630 delta = 3.71999e-02
                 14902 integrals
  iter     3 energy =  -75.6152351753 delta = 1.28748e-02
                 14902 integrals
  iter     4 energy =  -75.6189138208 delta = 5.10526e-03
                 14902 integrals
  iter     5 energy =  -75.6195522300 delta = 3.26076e-03
                 14902 integrals
  iter     6 energy =  -75.6195637873 delta = 4.05860e-04
                 14902 integrals
  iter     7 energy =  -75.6195641991 delta = 7.31384e-05
                 14902 integrals
  iter     8 energy =  -75.6195642235 delta = 1.94601e-05
                 14902 integrals
  iter     9 energy =  -75.6195642240 delta = 2.81848e-06
                 14902 integrals
  iter    10 energy =  -75.6195642241 delta = 1.07024e-06
                 14902 integrals
  iter    11 energy =  -75.6195642241 delta = 1.27981e-07
                 14902 integrals
  iter    12 energy =  -75.6195642241 delta = 2.79402e-08

  HOMO is     1  B2 =  -0.514119
  LUMO is     4  A1 =   0.040230

  total scf energy =  -75.6195642241

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0087057863
       2   H  -0.0119066584  -0.0000000000   0.0043528931
       3   H   0.0119066584  -0.0000000000   0.0043528931
Value of the MolecularEnergy:  -75.6195642241


  Gradient of the MolecularEnergy:
      1    0.0092607554
      2   -0.0157907587

  Function Parameters:
    value_accuracy    = 5.543433e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.543433e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 19
    nshell = 10
    nprim  = 15
    name = "3-21++G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    O   -0.978928  3.754441  5.224487
      2    H    0.489464  0.510536
      3    H    0.489464  0.510536

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_h2oscf321ppgc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.18 0.19
  NAO:                        0.01 0.01
  calc:                       0.09 0.09
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.07 0.07
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.01
      fock:                   0.05 0.05
        accum:                0.00 0.00
        ao_gmat:              0.01 0.02
          start thread:       0.01 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.03 0.02
  input:                      0.08 0.08
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:46 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf321ppgc2v.qci0000644001335200001440000000327010250460716023375 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
3-21++G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf321ppgsc2v.in0000644001335200001440000000274710250460716023422 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21++G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf321ppgsc2v.out0000644001335200001440000002061310250460716023613 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n85
  Start Time: Sun Jan  9 18:48:37 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21PPgS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            10     0     6     3
        Maximum orthogonalization residual = 4.79354
        Minimum orthogonalization residual = 0.0213921
        The number of electrons in the projected density = 9.9586

  docc = [ 3 0 1 1 ]
  nbasis = 19

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2oscf321ppgsc2v
    restart_file  = basis1_h2oscf321ppgsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 20567 bytes
  integral cache = 31976393 bytes
  nuclear repulsion energy =    9.2104861547

                 14902 integrals
  iter     1 energy =  -75.4804030705 delta = 2.21582e-01
                 14902 integrals
  iter     2 energy =  -75.5985242630 delta = 3.71999e-02
                 14902 integrals
  iter     3 energy =  -75.6152351753 delta = 1.28748e-02
                 14902 integrals
  iter     4 energy =  -75.6189138208 delta = 5.10526e-03
                 14902 integrals
  iter     5 energy =  -75.6195522300 delta = 3.26076e-03
                 14902 integrals
  iter     6 energy =  -75.6195637873 delta = 4.05860e-04
                 14902 integrals
  iter     7 energy =  -75.6195641991 delta = 7.31384e-05
                 14902 integrals
  iter     8 energy =  -75.6195642235 delta = 1.94601e-05
                 14902 integrals
  iter     9 energy =  -75.6195642240 delta = 2.81848e-06
                 14902 integrals
  iter    10 energy =  -75.6195642241 delta = 1.07024e-06
                 14902 integrals
  iter    11 energy =  -75.6195642241 delta = 1.27981e-07
                 14902 integrals
  iter    12 energy =  -75.6195642241 delta = 2.79402e-08

  HOMO is     1  B2 =  -0.514119
  LUMO is     4  A1 =   0.040230

  total scf energy =  -75.6195642241

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0087057863
       2   H  -0.0119066584  -0.0000000000   0.0043528931
       3   H   0.0119066584  -0.0000000000   0.0043528931
Value of the MolecularEnergy:  -75.6195642241


  Gradient of the MolecularEnergy:
      1    0.0092607554
      2   -0.0157907587

  Function Parameters:
    value_accuracy    = 5.543433e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.543433e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 19
    nshell = 10
    nprim  = 15
    name = "3-21++G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    O   -0.978928  3.754441  5.224487
      2    H    0.489464  0.510536
      3    H    0.489464  0.510536

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_h2oscf321ppgsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.19 0.19
  NAO:                        0.01 0.01
  calc:                       0.09 0.09
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.02 0.01
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.00
    vector:                   0.07 0.07
      density:                0.01 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.01
      fock:                   0.04 0.05
        accum:                0.00 0.00
        ao_gmat:              0.01 0.02
          start thread:       0.01 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.02
  input:                      0.09 0.08
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:37 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf321ppgsc2v.qci0000644001335200001440000000327110250460716023561 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
3-21++G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf431gc2v.in0000644001335200001440000000274410250460716022676 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "4-31G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf431gc2v.out0000644001335200001440000002043710250460716023076 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n73
  Start Time: Sun Jan  9 18:46:21 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/4-31g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):             7     0     4     2
        Maximum orthogonalization residual = 3.39042
        Minimum orthogonalization residual = 0.07356
        The number of electrons in the projected density = 9.95294

  docc = [ 3 0 1 1 ]
  nbasis = 13

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2oscf431gc2v
    restart_file  = basis1_h2oscf431gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 22252 bytes
  integral cache = 31976292 bytes
  nuclear repulsion energy =    9.2104861547

                  3994 integrals
  iter     1 energy =  -75.7672837643 delta = 3.13956e-01
                  3994 integrals
  iter     2 energy =  -75.8864869651 delta = 6.40167e-02
                  3994 integrals
  iter     3 energy =  -75.9050646458 delta = 2.19377e-02
                  3993 integrals
  iter     4 energy =  -75.9082084348 delta = 8.13136e-03
                  3994 integrals
  iter     5 energy =  -75.9085436385 delta = 3.74543e-03
                  3994 integrals
  iter     6 energy =  -75.9085496948 delta = 4.99085e-04
                  3994 integrals
  iter     7 energy =  -75.9085498495 delta = 8.12990e-05
                  3994 integrals
  iter     8 energy =  -75.9085498627 delta = 2.64198e-05
                  3994 integrals
  iter     9 energy =  -75.9085498630 delta = 3.46755e-06
                  3994 integrals
  iter    10 energy =  -75.9085498630 delta = 1.28667e-06
                  3994 integrals
  iter    11 energy =  -75.9085498630 delta = 8.33334e-08

  HOMO is     1  B2 =  -0.497090
  LUMO is     4  A1 =   0.210262

  total scf energy =  -75.9085498630

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0076470530
       2   H   0.0011124988  -0.0000000000  -0.0038235265
       3   H  -0.0011124988  -0.0000000000  -0.0038235265
Value of the MolecularEnergy:  -75.9085498630


  Gradient of the MolecularEnergy:
      1   -0.0062575021
      2   -0.0005352226

  Function Parameters:
    value_accuracy    = 5.101997e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.101997e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 13
    nshell = 7
    nprim  = 16
    name = "4-31G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    O   -0.956029  3.754731  5.201299
      2    H    0.478015  0.521985
      3    H    0.478015  0.521985

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_h2oscf431gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.15 0.16
  NAO:                        0.00 0.01
  calc:                       0.07 0.07
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.02 0.01
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.05 0.05
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.03 0.03
        accum:                0.00 0.00
        ao_gmat:              0.02 0.01
          start thread:       0.02 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.08 0.09
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:21 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf431gc2v.qci0000644001335200001440000000326610250460716023044 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
4-31G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf6311gc2v.in0000644001335200001440000000274510250460716022762 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf6311gc2v.out0000644001335200001440000002060010250460716023151 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n79
  Start Time: Sun Jan  9 18:48:24 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            10     0     6     3
        Maximum orthogonalization residual = 4.317
        Minimum orthogonalization residual = 0.0460114
        The number of electrons in the projected density = 9.99101

  docc = [ 3 0 1 1 ]
  nbasis = 19

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2oscf6311gc2v
    restart_file  = basis1_h2oscf6311gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 32663 bytes
  integral cache = 31964297 bytes
  nuclear repulsion energy =    9.2104861547

                 14900 integrals
  iter     1 energy =  -75.7264224143 delta = 1.57580e-01
                 14902 integrals
  iter     2 energy =  -75.9979825008 delta = 5.70020e-02
                 14900 integrals
  iter     3 energy =  -76.0089668408 delta = 1.01059e-02
                 14902 integrals
  iter     4 energy =  -76.0103598276 delta = 3.95704e-03
                 14900 integrals
  iter     5 energy =  -76.0106603819 delta = 1.45950e-03
                 14900 integrals
  iter     6 energy =  -76.0107025230 delta = 8.31444e-04
                 14902 integrals
  iter     7 energy =  -76.0107030521 delta = 8.15192e-05
                 14900 integrals
  iter     8 energy =  -76.0107030818 delta = 1.99226e-05
                 14902 integrals
  iter     9 energy =  -76.0107030837 delta = 5.43053e-06
                 14899 integrals
  iter    10 energy =  -76.0107030838 delta = 7.94720e-07
                 14902 integrals
  iter    11 energy =  -76.0107030838 delta = 1.84396e-07
                 14902 integrals
  iter    12 energy =  -76.0107030838 delta = 1.77151e-08

  HOMO is     1  B2 =  -0.501865
  LUMO is     4  A1 =   0.143243

  total scf energy =  -76.0107030838

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0145805194
       2   H   0.0048777874  -0.0000000000  -0.0072902597
       3   H  -0.0048777874  -0.0000000000  -0.0072902597
Value of the MolecularEnergy:  -76.0107030838


  Gradient of the MolecularEnergy:
      1   -0.0124847041
      2    0.0032283661

  Function Parameters:
    value_accuracy    = 6.636025e-10 (1.000000e-08) (computed)
    gradient_accuracy = 6.636025e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 19
    nshell = 10
    nprim  = 21
    name = "6-311G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    O   -0.892442  3.740269  5.152173
      2    H    0.446221  0.553779
      3    H    0.446221  0.553779

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_h2oscf6311gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.22 0.22
  NAO:                        0.01 0.01
  calc:                       0.12 0.12
    compute gradient:         0.04 0.04
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.03 0.03
        contribution:         0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.08 0.08
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.06 0.06
        accum:                0.00 0.00
        ao_gmat:              0.03 0.02
          start thread:       0.03 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.09 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:24 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf6311gc2v.qci0000644001335200001440000000326710250460716023130 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-311G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf6311gsc2v.in0000644001335200001440000000274610250460716023146 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf6311gsc2v.out0000644001335200001440000002063410250460716023343 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n81
  Start Time: Sun Jan  9 18:47:47 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            12     1     7     4
        Maximum orthogonalization residual = 4.32225
        Minimum orthogonalization residual = 0.0450077
        The number of electrons in the projected density = 9.99101

  docc = [ 3 0 1 1 ]
  nbasis = 24

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2oscf6311gsc2v
    restart_file  = basis1_h2oscf6311gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 125106 bytes
  integral cache = 31870094 bytes
  nuclear repulsion energy =    9.2104861547

                 38110 integrals
  iter     1 energy =  -75.7262821833 delta = 1.25423e-01
                 39047 integrals
  iter     2 energy =  -76.0186590561 delta = 4.58225e-02
                 39045 integrals
  iter     3 energy =  -76.0299896473 delta = 8.23731e-03
                 39047 integrals
  iter     4 energy =  -76.0313935175 delta = 3.14954e-03
                 39040 integrals
  iter     5 energy =  -76.0316839263 delta = 1.11949e-03
                 39040 integrals
  iter     6 energy =  -76.0317269500 delta = 6.62608e-04
                 39047 integrals
  iter     7 energy =  -76.0317273145 delta = 4.96980e-05
                 39046 integrals
  iter     8 energy =  -76.0317273533 delta = 1.71120e-05
                 39047 integrals
  iter     9 energy =  -76.0317273556 delta = 3.98419e-06
                 39046 integrals
  iter    10 energy =  -76.0317273557 delta = 1.08059e-06
                 39047 integrals
  iter    11 energy =  -76.0317273557 delta = 1.64104e-07
                 39014 integrals
  iter    12 energy =  -76.0317273557 delta = 3.43445e-08

  HOMO is     1  B2 =  -0.498407
  LUMO is     4  A1 =   0.148709

  total scf energy =  -76.0317273557

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0129028394
       2   H   0.0173528826  -0.0000000000  -0.0064514197
       3   H  -0.0173528826  -0.0000000000  -0.0064514197
Value of the MolecularEnergy:  -76.0317273557


  Gradient of the MolecularEnergy:
      1   -0.0136663201
      2    0.0229503682

  Function Parameters:
    value_accuracy    = 8.719819e-09 (1.000000e-08) (computed)
    gradient_accuracy = 8.719819e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 24
    nshell = 11
    nprim  = 22
    name = "6-311G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    O   -0.891648  3.733800  5.151251  0.006597
      2    H    0.445824  0.554176
      3    H    0.445824  0.554176

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_h2oscf6311gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.30 0.29
  NAO:                        0.02 0.02
  calc:                       0.18 0.18
    compute gradient:         0.05 0.05
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.04 0.04
        contribution:         0.03 0.03
          start thread:       0.03 0.03
          stop thread:        0.00 0.00
        setup:                0.01 0.02
    vector:                   0.13 0.12
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.02 0.01
      fock:                   0.09 0.10
        accum:                0.00 0.00
        ao_gmat:              0.05 0.05
          start thread:       0.05 0.05
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.01 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.10 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:47 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf6311gsc2v.qci0000644001335200001440000000327010250460716023305 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-311G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf6311gssc2v.in0000644001335200001440000000274710250460716023332 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf6311gssc2v.out0000644001335200001440000002066510250460716023532 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n89
  Start Time: Sun Jan  9 18:46:20 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311gSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            14     2     9     5
        Maximum orthogonalization residual = 4.47996
        Minimum orthogonalization residual = 0.0185137
        The number of electrons in the projected density = 9.99141

  docc = [ 3 0 1 1 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2oscf6311gssc2v
    restart_file  = basis1_h2oscf6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 130299 bytes
  integral cache = 31862261 bytes
  nuclear repulsion energy =    9.2104861547

                 76145 integrals
  iter     1 energy =  -75.7276575587 delta = 9.87174e-02
                 76172 integrals
  iter     2 energy =  -76.0318682623 delta = 3.60528e-02
                 76171 integrals
  iter     3 energy =  -76.0441318909 delta = 6.50469e-03
                 76172 integrals
  iter     4 energy =  -76.0456955236 delta = 2.48502e-03
                 76171 integrals
  iter     5 energy =  -76.0460183748 delta = 9.27005e-04
                 76171 integrals
  iter     6 energy =  -76.0460720019 delta = 5.84309e-04
                 76172 integrals
  iter     7 energy =  -76.0460723562 delta = 3.85365e-05
                 76172 integrals
  iter     8 energy =  -76.0460723962 delta = 1.26316e-05
                 76171 integrals
  iter     9 energy =  -76.0460723998 delta = 3.94928e-06
                 76172 integrals
  iter    10 energy =  -76.0460723999 delta = 9.46720e-07
                 76171 integrals
  iter    11 energy =  -76.0460723999 delta = 1.55578e-07
                 76172 integrals
  iter    12 energy =  -76.0460723999 delta = 3.08652e-08

  HOMO is     1  B2 =  -0.497991
  LUMO is     4  A1 =   0.151783

  total scf energy =  -76.0460723999

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0075629124
       2   H   0.0183224837  -0.0000000000  -0.0037814562
       3   H  -0.0183224837  -0.0000000000  -0.0037814562
Value of the MolecularEnergy:  -76.0460723999


  Gradient of the MolecularEnergy:
      1   -0.0096474631
      2    0.0260160014

  Function Parameters:
    value_accuracy    = 9.036491e-09 (1.000000e-08) (computed)
    gradient_accuracy = 9.036491e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 30
    nshell = 13
    nprim  = 24
    name = "6-311G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    O   -0.904340  3.732339  5.164408  0.007593
      2    H    0.452170  0.545018  0.002812
      3    H    0.452170  0.545018  0.002812

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_h2oscf6311gssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.39 0.39
  NAO:                        0.02 0.02
  calc:                       0.27 0.27
    compute gradient:         0.09 0.09
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.07 0.07
        contribution:         0.06 0.06
          start thread:       0.06 0.05
          stop thread:        0.00 0.00
        setup:                0.01 0.02
    vector:                   0.18 0.18
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.02 0.01
      fock:                   0.15 0.15
        accum:                0.00 0.00
        ao_gmat:              0.10 0.10
          start thread:       0.10 0.10
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.02
        sum:                  0.00 0.00
        symm:                 0.03 0.03
  input:                      0.10 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:21 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf6311gssc2v.qci0000644001335200001440000000327110250460716023471 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-311G**
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf6311ppgssc2v.in0000644001335200001440000000275110250460716023665 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf6311ppgssc2v.out0000644001335200001440000002070010250460716024060 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n91
  Start Time: Sun Jan  9 18:46:39 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311PPgSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            17     2    11     6
        Maximum orthogonalization residual = 6.20016
        Minimum orthogonalization residual = 0.00374859
        The number of electrons in the projected density = 9.99429

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2oscf6311ppgssc2v
    restart_file  = basis1_h2oscf6311ppgssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 138936 bytes
  integral cache = 31850408 bytes
  nuclear repulsion energy =    9.2104861547

                150928 integrals
  iter     1 energy =  -75.7439939135 delta = 8.44091e-02
                150928 integrals
  iter     2 energy =  -76.0353464934 delta = 2.76627e-02
                150928 integrals
  iter     3 energy =  -76.0499225462 delta = 6.20417e-03
                150928 integrals
  iter     4 energy =  -76.0521056651 delta = 2.07850e-03
                150928 integrals
  iter     5 energy =  -76.0525719318 delta = 9.07125e-04
                150928 integrals
  iter     6 energy =  -76.0526768733 delta = 6.42400e-04
                150928 integrals
  iter     7 energy =  -76.0526778700 delta = 4.64136e-05
                150928 integrals
  iter     8 energy =  -76.0526780059 delta = 1.97524e-05
                150928 integrals
  iter     9 energy =  -76.0526780125 delta = 3.92090e-06
                150928 integrals
  iter    10 energy =  -76.0526780126 delta = 6.85857e-07
                150928 integrals
  iter    11 energy =  -76.0526780126 delta = 1.14806e-07
                150928 integrals
  iter    12 energy =  -76.0526780126 delta = 7.00417e-08

  HOMO is     1  B2 =  -0.508797
  LUMO is     4  A1 =   0.043753

  total scf energy =  -76.0526780126

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0090643185
       2   H   0.0169426820  -0.0000000000  -0.0045321592
       3   H  -0.0169426820  -0.0000000000  -0.0045321592
Value of the MolecularEnergy:  -76.0526780126


  Gradient of the MolecularEnergy:
      1   -0.0105550690
      2    0.0234475025

  Function Parameters:
    value_accuracy    = 6.438653e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.438653e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 36
    nshell = 16
    nprim  = 27
    name = "6-311++G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    O   -0.927698  3.734502  5.185760  0.007435
      2    H    0.463849  0.533199  0.002952
      3    H    0.463849  0.533199  0.002952

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_h2oscf6311ppgssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.54 0.56
  NAO:                        0.03 0.03
  calc:                       0.43 0.43
    compute gradient:         0.14 0.14
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.01
      overlap gradient:       0.00 0.01
      two electron gradient:  0.12 0.12
        contribution:         0.10 0.10
          start thread:       0.10 0.10
          stop thread:        0.00 0.00
        setup:                0.02 0.02
    vector:                   0.29 0.28
      density:                0.01 0.00
      evals:                  0.01 0.01
      extrap:                 0.02 0.01
      fock:                   0.23 0.25
        accum:                0.00 0.00
        ao_gmat:              0.16 0.19
          start thread:       0.16 0.18
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.02
        sum:                  0.00 0.00
        symm:                 0.04 0.03
  input:                      0.08 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:39 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf6311ppgssc2v.qci0000644001335200001440000000327310250460716024033 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-311++G**
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf631gc2v.in0000644001335200001440000000274410250460716022700 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf631gc2v.out0000644001335200001440000002044110250460716023073 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n85
  Start Time: Sun Jan  9 18:48:39 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):             7     0     4     2
        Maximum orthogonalization residual = 3.41712
        Minimum orthogonalization residual = 0.0687561
        The number of electrons in the projected density = 9.95417

  docc = [ 3 0 1 1 ]
  nbasis = 13

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2oscf631gc2v
    restart_file  = basis1_h2oscf631gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 26060 bytes
  integral cache = 31972484 bytes
  nuclear repulsion energy =    9.2104861547

                  3994 integrals
  iter     1 energy =  -75.8373792179 delta = 3.18582e-01
                  3994 integrals
  iter     2 energy =  -75.9615816560 delta = 6.70475e-02
                  3994 integrals
  iter     3 energy =  -75.9814974143 delta = 2.30834e-02
                  3993 integrals
  iter     4 energy =  -75.9848661467 delta = 8.70340e-03
                  3994 integrals
  iter     5 energy =  -75.9852280655 delta = 3.94352e-03
                  3994 integrals
  iter     6 energy =  -75.9852351277 delta = 5.50996e-04
                  3994 integrals
  iter     7 energy =  -75.9852352954 delta = 8.61064e-05
                  3994 integrals
  iter     8 energy =  -75.9852353090 delta = 2.66377e-05
                  3994 integrals
  iter     9 energy =  -75.9852353093 delta = 3.57354e-06
                  3994 integrals
  iter    10 energy =  -75.9852353093 delta = 1.40339e-06
                  3994 integrals
  iter    11 energy =  -75.9852353093 delta = 1.03833e-07

  HOMO is     1  B2 =  -0.498978
  LUMO is     4  A1 =   0.205521

  total scf energy =  -75.9852353093

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0092910342
       2   H   0.0014823009  -0.0000000000  -0.0046455171
       3   H  -0.0014823009  -0.0000000000  -0.0046455171
Value of the MolecularEnergy:  -75.9852353093


  Gradient of the MolecularEnergy:
      1   -0.0076289903
      2   -0.0004489336

  Function Parameters:
    value_accuracy    = 6.026017e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.026017e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 13
    nshell = 7
    nprim  = 18
    name = "6-31G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    O   -0.963121  3.754621  5.208500
      2    H    0.481561  0.518439
      3    H    0.481561  0.518439

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_h2oscf631gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.17 0.17
  NAO:                        0.01 0.01
  calc:                       0.07 0.07
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.02 0.02
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.05 0.05
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.03 0.03
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.09 0.09
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.02 0.00

  End Time: Sun Jan  9 18:48:39 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf631gc2v.qci0000644001335200001440000000326610250460716023046 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf631gsc2v.in0000644001335200001440000000274510250460716023064 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf631gsc2v.out0000644001335200001440000002062610250460716023263 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n73
  Start Time: Sun Jan  9 18:46:22 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            10     1     5     3
        Maximum orthogonalization residual = 4.66486
        Minimum orthogonalization residual = 0.0222403
        The number of electrons in the projected density = 9.95773

  docc = [ 3 0 1 1 ]
  nbasis = 19

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2oscf631gsc2v
    restart_file  = basis1_h2oscf631gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 118164 bytes
  integral cache = 31878796 bytes
  nuclear repulsion energy =    9.2104861547

                 19108 integrals
  iter     1 energy =  -75.8307216492 delta = 2.13028e-01
                 19108 integrals
  iter     2 energy =  -75.9880912678 delta = 5.78025e-02
                 19108 integrals
  iter     3 energy =  -76.0053691657 delta = 1.49677e-02
                 19108 integrals
  iter     4 energy =  -76.0097788236 delta = 6.90701e-03
                 19108 integrals
  iter     5 energy =  -76.0100911304 delta = 2.33133e-03
                 19108 integrals
  iter     6 energy =  -76.0101026532 delta = 5.18848e-04
                 19108 integrals
  iter     7 energy =  -76.0101028404 delta = 5.71653e-05
                 19108 integrals
  iter     8 energy =  -76.0101028565 delta = 1.88672e-05
                 19108 integrals
  iter     9 energy =  -76.0101028575 delta = 4.62341e-06
                 19108 integrals
  iter    10 energy =  -76.0101028576 delta = 1.26847e-06
                 19108 integrals
  iter    11 energy =  -76.0101028576 delta = 1.38133e-07
                 19108 integrals
  iter    12 energy =  -76.0101028576 delta = 2.86242e-08

  HOMO is     1  B2 =  -0.495944
  LUMO is     4  A1 =   0.211882

  total scf energy =  -76.0101028576

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O   0.0000000000   0.0000000000  -0.0012972079
       2   H   0.0125408861  -0.0000000000   0.0006486039
       3   H  -0.0125408861  -0.0000000000   0.0006486039
Value of the MolecularEnergy:  -76.0101028576


  Gradient of the MolecularEnergy:
      1   -0.0014950489
      2    0.0197114635

  Function Parameters:
    value_accuracy    = 3.781641e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.781641e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 19
    nshell = 8
    nprim  = 19
    name = "6-31G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    O   -0.965898  3.746939  5.208276  0.010683
      2    H    0.482949  0.517051
      3    H    0.482949  0.517051

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_h2oscf631gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.21 0.22
  NAO:                        0.01 0.01
  calc:                       0.11 0.11
    compute gradient:         0.03 0.03
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.03 0.03
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.02 0.01
    vector:                   0.08 0.08
      density:                0.01 0.00
      evals:                  0.01 0.01
      extrap:                 0.00 0.01
      fock:                   0.06 0.05
        accum:                0.00 0.00
        ao_gmat:              0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.04 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.02
  input:                      0.09 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:23 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf631gsc2v.qci0000644001335200001440000000326710250460716023232 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf631gssc2v.in0000644001335200001440000000274610250460716023250 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf631gssc2v.out0000644001335200001440000002066010250460716023444 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n84
  Start Time: Sun Jan  9 18:46:46 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            12     2     7     4
        Maximum orthogonalization residual = 4.82471
        Minimum orthogonalization residual = 0.0219246
        The number of electrons in the projected density = 9.96133

  docc = [ 3 0 1 1 ]
  nbasis = 25

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2oscf631gssc2v
    restart_file  = basis1_h2oscf631gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 122679 bytes
  integral cache = 31872121 bytes
  nuclear repulsion energy =    9.2104861547

                 40846 integrals
  iter     1 energy =  -75.8311894739 delta = 1.63208e-01
                 40846 integrals
  iter     2 energy =  -76.0011824894 delta = 4.46267e-02
                 40846 integrals
  iter     3 energy =  -76.0178088962 delta = 1.16757e-02
                 40846 integrals
  iter     4 energy =  -76.0225310618 delta = 5.23074e-03
                 40846 integrals
  iter     5 energy =  -76.0228836870 delta = 1.85123e-03
                 40846 integrals
  iter     6 energy =  -76.0228973181 delta = 4.37077e-04
                 40846 integrals
  iter     7 energy =  -76.0228975044 delta = 4.20821e-05
                 40846 integrals
  iter     8 energy =  -76.0228975236 delta = 1.53883e-05
                 40846 integrals
  iter     9 energy =  -76.0228975248 delta = 3.93585e-06
                 40846 integrals
  iter    10 energy =  -76.0228975248 delta = 9.65631e-07
                 40846 integrals
  iter    11 energy =  -76.0228975248 delta = 1.22580e-07
                 40846 integrals
  iter    12 energy =  -76.0228975248 delta = 2.44768e-08

  HOMO is     1  B2 =  -0.495197
  LUMO is     4  A1 =   0.213230

  total scf energy =  -76.0228975248

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0059814316
       2   H   0.0160177256  -0.0000000000  -0.0029907158
       3   H  -0.0160177256  -0.0000000000  -0.0029907158
Value of the MolecularEnergy:  -76.0228975248


  Gradient of the MolecularEnergy:
      1   -0.0079366868
      2    0.0229288947

  Function Parameters:
    value_accuracy    = 5.292016e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.292016e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 25
    nshell = 10
    nprim  = 21
    name = "6-31G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    O   -0.983143  3.749588  5.222998  0.010557
      2    H    0.491571  0.506328  0.002100
      3    H    0.491571  0.506328  0.002100

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_h2oscf631gssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.28 0.28
  NAO:                        0.02 0.01
  calc:                       0.16 0.16
    compute gradient:         0.05 0.06
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.04 0.04
        contribution:         0.03 0.03
          start thread:       0.03 0.03
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.11 0.11
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   0.09 0.08
        accum:                0.00 0.00
        ao_gmat:              0.04 0.04
          start thread:       0.03 0.04
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.10 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.02 0.00

  End Time: Sun Jan  9 18:46:46 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf631gssc2v.qci0000644001335200001440000000327010250460716023407 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31G**
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf631ppgc2v.in0000644001335200001440000000274610250460716023242 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf631ppgc2v.out0000644001335200001440000002060710250460716023437 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n90
  Start Time: Sun Jan  9 18:46:39 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPg.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            10     0     6     3
        Maximum orthogonalization residual = 5.14643
        Minimum orthogonalization residual = 0.0159366
        The number of electrons in the projected density = 9.96458

  docc = [ 3 0 1 1 ]
  nbasis = 19

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2oscf631ppgc2v
    restart_file  = basis1_h2oscf631ppgc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 32663 bytes
  integral cache = 31964297 bytes
  nuclear repulsion energy =    9.2104861547

                 14902 integrals
  iter     1 energy =  -75.8453505308 delta = 2.23583e-01
                 14902 integrals
  iter     2 energy =  -75.9690616986 delta = 4.23491e-02
                 14902 integrals
  iter     3 energy =  -75.9880921494 delta = 1.64209e-02
                 14902 integrals
  iter     4 energy =  -75.9923335059 delta = 6.08901e-03
                 14902 integrals
  iter     5 energy =  -75.9929842568 delta = 3.40944e-03
                 14902 integrals
  iter     6 energy =  -75.9930041094 delta = 5.82802e-04
                 14902 integrals
  iter     7 energy =  -75.9930046222 delta = 8.64702e-05
                 14902 integrals
  iter     8 energy =  -75.9930046526 delta = 2.22223e-05
                 14902 integrals
  iter     9 energy =  -75.9930046534 delta = 4.33544e-06
                 14902 integrals
  iter    10 energy =  -75.9930046534 delta = 6.71159e-07
                 14902 integrals
  iter    11 energy =  -75.9930046534 delta = 1.75570e-07
                 14902 integrals
  iter    12 energy =  -75.9930046534 delta = 2.97210e-08

  HOMO is     1  B2 =  -0.511844
  LUMO is     4  A1 =   0.040356

  total scf energy =  -75.9930046534

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0111590786
       2   H  -0.0003771681  -0.0000000000  -0.0055795393
       3   H   0.0003771681  -0.0000000000  -0.0055795393
Value of the MolecularEnergy:  -75.9930046534


  Gradient of the MolecularEnergy:
      1   -0.0087295666
      2   -0.0038646384

  Function Parameters:
    value_accuracy    = 8.294577e-09 (1.000000e-08) (computed)
    gradient_accuracy = 8.294577e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 19
    nshell = 10
    nprim  = 21
    name = "6-31++G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    O   -0.973979  3.750956  5.223023
      2    H    0.486990  0.513010
      3    H    0.486990  0.513010

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_h2oscf631ppgc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.22 0.24
  NAO:                        0.01 0.01
  calc:                       0.12 0.12
    compute gradient:         0.04 0.04
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.03 0.03
        contribution:         0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.08 0.08
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.01
      fock:                   0.05 0.06
        accum:                0.00 0.00
        ao_gmat:              0.03 0.02
          start thread:       0.03 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.02
  input:                      0.09 0.11
    vector:                   0.02 0.02
      density:                0.01 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:39 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf631ppgc2v.qci0000644001335200001440000000327010250460716023401 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31++G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf631ppgsc2v.in0000644001335200001440000000274710250460716023426 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf631ppgsc2v.out0000644001335200001440000002077310250460716023626 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n88
  Start Time: Sun Jan  9 18:46:08 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPgS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            13     1     7     4
        Maximum orthogonalization residual = 6.1516
        Minimum orthogonalization residual = 0.0134044
        The number of electrons in the projected density = 9.96622

  docc = [ 3 0 1 1 ]
  nbasis = 25

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2oscf631ppgsc2v
    restart_file  = basis1_h2oscf631ppgsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 125106 bytes
  integral cache = 31869694 bytes
  nuclear repulsion energy =    9.2104861547

                 47398 integrals
  iter     1 energy =  -75.8416883939 delta = 1.64578e-01
                 47398 integrals
  iter     2 energy =  -75.9939790733 delta = 3.47751e-02
                 47398 integrals
  iter     3 energy =  -76.0121080058 delta = 1.18784e-02
                 47398 integrals
  iter     4 energy =  -76.0167896321 delta = 4.60657e-03
                 47398 integrals
  iter     5 energy =  -76.0174644762 delta = 2.54951e-03
                 47398 integrals
  iter     6 energy =  -76.0174940634 delta = 5.80920e-04
                 47398 integrals
  iter     7 energy =  -76.0174946578 delta = 6.63294e-05
                 47398 integrals
  iter     8 energy =  -76.0174947181 delta = 2.41972e-05
                 47398 integrals
  iter     9 energy =  -76.0174947197 delta = 3.84904e-06
                 47398 integrals
  iter    10 energy =  -76.0174947197 delta = 8.12086e-07
                 47398 integrals
  iter    11 energy =  -76.0174947198 delta = 1.91885e-07
                 47398 integrals
  iter    12 energy =  -76.0174947198 delta = 6.75846e-08
                 47398 integrals
  iter    13 energy =  -76.0174947198 delta = 1.46007e-08

  HOMO is     1  B2 =  -0.507955
  LUMO is     4  A1 =   0.042603

  total scf energy =  -76.0174947198

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0006090460
       2   H   0.0104913775  -0.0000000000  -0.0003045230
       3   H  -0.0104913775  -0.0000000000  -0.0003045230
Value of the MolecularEnergy:  -76.0174947198


  Gradient of the MolecularEnergy:
      1   -0.0025876087
      2    0.0159916004

  Function Parameters:
    value_accuracy    = 2.331838e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.331838e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 25
    nshell = 11
    nprim  = 22
    name = "6-31++G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    O   -0.975697  3.742737  5.222000  0.010960
      2    H    0.487849  0.512151
      3    H    0.487849  0.512151

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_h2oscf631ppgsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.27 0.29
  NAO:                        0.01 0.02
  calc:                       0.18 0.17
    compute gradient:         0.05 0.05
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.04 0.04
        contribution:         0.03 0.03
          start thread:       0.03 0.03
          stop thread:        0.00 0.00
        setup:                0.01 0.02
    vector:                   0.12 0.12
      density:                0.01 0.00
      evals:                  0.00 0.01
      extrap:                 0.02 0.01
      fock:                   0.09 0.09
        accum:                0.00 0.00
        ao_gmat:              0.05 0.05
          start thread:       0.05 0.05
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.01 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.08 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.02 0.00
          start thread:       0.02 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:09 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf631ppgsc2v.qci0000644001335200001440000000327110250460716023565 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31++G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf631ppgssc2v.in0000644001335200001440000000275010250460716023603 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf631ppgssc2v.out0000644001335200001440000002102410250460716023777 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n92
  Start Time: Sun Jan  9 18:46:19 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPgSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            15     2     9     5
        Maximum orthogonalization residual = 6.23724
        Minimum orthogonalization residual = 0.012969
        The number of electrons in the projected density = 9.96899

  docc = [ 3 0 1 1 ]
  nbasis = 31

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2oscf631ppgssc2v
    restart_file  = basis1_h2oscf631ppgssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 130299 bytes
  integral cache = 31861765 bytes
  nuclear repulsion energy =    9.2104861547

                 88891 integrals
  iter     1 energy =  -75.8421385076 delta = 1.33425e-01
                 88891 integrals
  iter     2 energy =  -76.0069222737 delta = 2.84252e-02
                 88891 integrals
  iter     3 energy =  -76.0250539659 delta = 1.00250e-02
                 88891 integrals
  iter     4 energy =  -76.0300410285 delta = 3.69777e-03
                 88891 integrals
  iter     5 energy =  -76.0307867089 delta = 2.14689e-03
                 88891 integrals
  iter     6 energy =  -76.0308199044 delta = 5.14531e-04
                 88891 integrals
  iter     7 energy =  -76.0308204766 delta = 5.00782e-05
                 88891 integrals
  iter     8 energy =  -76.0308205471 delta = 2.06258e-05
                 88891 integrals
  iter     9 energy =  -76.0308205490 delta = 3.37249e-06
                 88891 integrals
  iter    10 energy =  -76.0308205491 delta = 6.69601e-07
                 88891 integrals
  iter    11 energy =  -76.0308205491 delta = 1.74095e-07
                 88891 integrals
  iter    12 energy =  -76.0308205491 delta = 5.60602e-08
                 88891 integrals
  iter    13 energy =  -76.0308205491 delta = 1.77294e-08

  HOMO is     1  B2 =  -0.508021
  LUMO is     4  A1 =   0.042613

  total scf energy =  -76.0308205491

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0084679965
       2   H   0.0141324442  -0.0000000000  -0.0042339983
       3   H  -0.0141324442  -0.0000000000  -0.0042339983
Value of the MolecularEnergy:  -76.0308205491


  Gradient of the MolecularEnergy:
      1   -0.0095201362
      2    0.0192914192

  Function Parameters:
    value_accuracy    = 2.240519e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.240519e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 31
    nshell = 13
    nprim  = 24
    name = "6-31++G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    O   -0.993582  3.744557  5.238162  0.010864
      2    H    0.496791  0.501147  0.002061
      3    H    0.496791  0.501147  0.002061

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_h2oscf631ppgssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.37 0.39
  NAO:                        0.02 0.02
  calc:                       0.26 0.26
    compute gradient:         0.09 0.09
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.07 0.07
        contribution:         0.05 0.05
          start thread:       0.05 0.05
          stop thread:        0.00 0.00
        setup:                0.02 0.02
    vector:                   0.17 0.17
      density:                0.01 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   0.14 0.14
        accum:                0.00 0.00
        ao_gmat:              0.08 0.09
          start thread:       0.08 0.09
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.02 0.02
        sum:                  0.00 0.00
        symm:                 0.03 0.03
  input:                      0.09 0.11
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:46:20 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscf631ppgssc2v.qci0000644001335200001440000000327210250460716023751 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31++G**
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfaugccpv5zc2v.in0000644001335200001440000000275210250460716024126 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pV5Z"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfaugccpv5zc2v.out0000644001335200001440000002133710250460716024327 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n79
  Start Time: Sun Jan  9 18:48:26 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pv5z.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            96    49    81    61
        Maximum orthogonalization residual = 8.8553
        Minimum orthogonalization residual = 1.39915e-05
        The number of electrons in the projected density = 9.99793

  docc = [ 3 0 1 1 ]
  nbasis = 287

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2oscfaugccpv5zc2v
    restart_file  = basis1_h2oscfaugccpv5zc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 13327331 bytes
  integral cache = 18011421 bytes
  nuclear repulsion energy =    9.2104861547

             462853715 integrals
  iter     1 energy =  -75.7225917325 delta = 1.26749e-02
             462864438 integrals
  iter     2 energy =  -76.0491003486 delta = 5.96338e-03
             463286815 integrals
  iter     3 energy =  -76.0640832301 delta = 5.92633e-04
             462639582 integrals
  iter     4 energy =  -76.0666173890 delta = 2.41706e-04
             463501940 integrals
  iter     5 energy =  -76.0669817317 delta = 5.90409e-05
             463071058 integrals
  iter     6 energy =  -76.0671601876 delta = 6.88764e-05
             462664787 integrals
  iter     7 energy =  -76.0671712284 delta = 1.19080e-05
             463546797 integrals
  iter     8 energy =  -76.0671722545 delta = 4.81231e-06
             462294001 integrals
  iter     9 energy =  -76.0671722822 delta = 7.90790e-07
             463552597 integrals
  iter    10 energy =  -76.0671722844 delta = 2.69110e-07
             462163471 integrals
  iter    11 energy =  -76.0671722845 delta = 4.53239e-08

  HOMO is     1  B2 =  -0.509234
  LUMO is     4  A1 =   0.023922

  total scf energy =  -76.0671722845

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0108387569
       2   H   0.0183481023   0.0000000000  -0.0054193785
       3   H  -0.0183481023  -0.0000000000  -0.0054193785
Value of the MolecularEnergy:  -76.0671722845


  Gradient of the MolecularEnergy:
      1   -0.0122374849
      2    0.0250916491

  Function Parameters:
    value_accuracy    = 6.635663e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.635663e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 287
    nshell = 66
    nprim  = 84
    name = "aug-cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    O   -0.930282  3.735987  5.173889  0.017935  0.001501  0.000753  0.000217
      2    H    0.465141  0.530774  0.002103  0.001465  0.000453  0.000064
      3    H    0.465141  0.530774  0.002103  0.001465  0.000453  0.000064

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_h2oscfaugccpv5zc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU    Wall
mpqc:                         2534.13 2534.08
  NAO:                           1.65    1.66
  calc:                       2531.11 2531.04
    compute gradient:          691.32  691.30
      nuc rep:                   0.00    0.00
      one electron gradient:     4.35    4.35
      overlap gradient:          0.94    0.94
      two electron gradient:   686.03  686.00
        contribution:          674.60  674.57
          start thread:        674.56  674.54
          stop thread:           0.00    0.00
        setup:                  11.43   11.43
    vector:                   1839.79 1839.74
      density:                   0.01    0.05
      evals:                     0.33    0.31
      extrap:                    0.22    0.21
      fock:                   1838.16 1838.09
        accum:                   0.00    0.00
        ao_gmat:              1833.43 1833.39
          start thread:       1833.43 1833.38
          stop thread:           0.00    0.00
        init pmax:               0.00    0.01
        local data:              0.31    0.27
        setup:                   1.84    1.84
        sum:                     0.00    0.00
        symm:                    2.17    2.19
  input:                         1.36    1.38
    vector:                      0.02    0.02
      density:                   0.00    0.00
      evals:                     0.00    0.00
      extrap:                    0.01    0.00
      fock:                      0.01    0.01
        accum:                   0.00    0.00
        ao_gmat:                 0.01    0.00
          start thread:          0.01    0.00
          stop thread:           0.00    0.00
        init pmax:               0.00    0.00
        local data:              0.00    0.00
        setup:                   0.00    0.00
        sum:                     0.00    0.00
        symm:                    0.00    0.00

  End Time: Sun Jan  9 19:30:40 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfaugccpv5zc2v.qci0000644001335200001440000000327410250460716024274 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
aug-cc-pV5Z
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfaugccpvdzc2v.in0000644001335200001440000000275210250460716024205 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfaugccpvdzc2v.out0000644001335200001440000002070210250460716024401 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n81
  Start Time: Sun Jan  9 18:47:49 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            18     4    12     7
        Maximum orthogonalization residual = 5.66171
        Minimum orthogonalization residual = 0.00282432
        The number of electrons in the projected density = 9.96906

  docc = [ 3 0 1 1 ]
  nbasis = 41

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2oscfaugccpvdzc2v
    restart_file  = basis1_h2oscfaugccpvdzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 151979 bytes
  integral cache = 31834245 bytes
  nuclear repulsion energy =    9.2104861547

                234951 integrals
  iter     1 energy =  -75.8559152315 delta = 1.06938e-01
                234951 integrals
  iter     2 energy =  -76.0161607842 delta = 2.68399e-02
                234951 integrals
  iter     3 energy =  -76.0346139314 delta = 8.36201e-03
                234951 integrals
  iter     4 energy =  -76.0401952946 delta = 2.94949e-03
                234951 integrals
  iter     5 energy =  -76.0411129999 delta = 1.57221e-03
                234951 integrals
  iter     6 energy =  -76.0411689635 delta = 4.43821e-04
                234951 integrals
  iter     7 energy =  -76.0411700448 delta = 5.51636e-05
                234951 integrals
  iter     8 energy =  -76.0411701247 delta = 1.67860e-05
                234951 integrals
  iter     9 energy =  -76.0411701306 delta = 5.20184e-06
                234951 integrals
  iter    10 energy =  -76.0411701307 delta = 4.75815e-07
                234951 integrals
  iter    11 energy =  -76.0411701307 delta = 1.01115e-07
                234951 integrals
  iter    12 energy =  -76.0411701307 delta = 4.60511e-08

  HOMO is     1  B2 =  -0.508186
  LUMO is     4  A1 =   0.035889

  total scf energy =  -76.0411701307

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0053532505
       2   H   0.0151508931  -0.0000000000  -0.0026766253
       3   H  -0.0151508931  -0.0000000000  -0.0026766253
Value of the MolecularEnergy:  -76.0411701307


  Gradient of the MolecularEnergy:
      1   -0.0072669172
      2    0.0217776369

  Function Parameters:
    value_accuracy    = 7.220265e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.220265e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 41
    nshell = 18
    nprim  = 31
    name = "aug-cc-pVDZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    O   -0.974186  3.746537  5.213258  0.014391
      2    H    0.487093  0.507894  0.005013
      3    H    0.487093  0.507894  0.005013

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_h2oscfaugccpvdzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.87 0.87
  NAO:                        0.04 0.03
  calc:                       0.72 0.72
    compute gradient:         0.25 0.25
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  0.22 0.22
        contribution:         0.18 0.18
          start thread:       0.18 0.18
          stop thread:        0.00 0.00
        setup:                0.04 0.04
    vector:                   0.47 0.47
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.44 0.43
        accum:                0.00 0.00
        ao_gmat:              0.36 0.35
          start thread:       0.36 0.35
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.01
        setup:                0.02 0.03
        sum:                  0.00 0.00
        symm:                 0.04 0.04
  input:                      0.11 0.12
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:47:50 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfaugccpvdzc2v.qci0000644001335200001440000000327410250460716024353 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
aug-cc-pVDZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfaugccpvqzc2v.in0000644001335200001440000000275210250460716024222 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pVQZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfaugccpvqzc2v.out0000644001335200001440000002127610250460716024425 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n89
  Start Time: Sun Jan  9 18:46:23 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvqz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            61    27    49    35
        Maximum orthogonalization residual = 7.77278
        Minimum orthogonalization residual = 8.40755e-05
        The number of electrons in the projected density = 9.99692

  docc = [ 3 0 1 1 ]
  nbasis = 172

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2oscfaugccpvqzc2v
    restart_file  = basis1_h2oscfaugccpvqzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3587440 bytes
  integral cache = 28174512 bytes
  nuclear repulsion energy =    9.2104861547

              61554649 integrals
  iter     1 energy =  -75.7234434420 delta = 2.35600e-02
              61570142 integrals
  iter     2 energy =  -76.0477685560 delta = 8.33553e-03
              61566560 integrals
  iter     3 energy =  -76.0625331812 delta = 1.37270e-03
              61570371 integrals
  iter     4 energy =  -76.0652859225 delta = 5.14985e-04
              61563803 integrals
  iter     5 energy =  -76.0655691504 delta = 8.77746e-05
              61568120 integrals
  iter     6 energy =  -76.0658411517 delta = 1.80039e-04
              61570388 integrals
  iter     7 energy =  -76.0658495283 delta = 2.24432e-05
              61563762 integrals
  iter     8 energy =  -76.0658501285 delta = 7.03954e-06
              61570389 integrals
  iter     9 energy =  -76.0658501446 delta = 1.25366e-06
              61569439 integrals
  iter    10 energy =  -76.0658501466 delta = 4.90799e-07
              61570389 integrals
  iter    11 energy =  -76.0658501466 delta = 6.81235e-08
              61569232 integrals
  iter    12 energy =  -76.0658501466 delta = 1.33282e-08

  HOMO is     1  B2 =  -0.509208
  LUMO is     4  A1 =   0.027241

  total scf energy =  -76.0658501466

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0106134821
       2   H   0.0181927162   0.0000000000  -0.0053067410
       3   H  -0.0181927162  -0.0000000000  -0.0053067410
Value of the MolecularEnergy:  -76.0658501466


  Gradient of the MolecularEnergy:
      1   -0.0120285200
      2    0.0249184277

  Function Parameters:
    value_accuracy    = 3.447142e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.447142e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 172
    nshell = 47
    nprim  = 61
    name = "aug-cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    O   -0.940516  3.734270  5.186962  0.017556  0.001320  0.000408
      2    H    0.470258  0.525895  0.002206  0.001272  0.000369
      3    H    0.470258  0.525895  0.002206  0.001272  0.000369

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_h2oscfaugccpvqzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         231.50 231.51
  NAO:                          0.46   0.45
  calc:                       230.69 230.69
    compute gradient:          55.74  55.74
      nuc rep:                  0.00   0.00
      one electron gradient:    0.65   0.66
      overlap gradient:         0.19   0.19
      two electron gradient:   54.90  54.90
        contribution:          53.21  53.21
          start thread:        53.20  53.20
          stop thread:          0.00   0.00
        setup:                  1.69   1.69
    vector:                   174.95 174.94
      density:                  0.02   0.02
      evals:                    0.07   0.09
      extrap:                   0.08   0.07
      fock:                   174.60 174.58
        accum:                  0.00   0.00
        ao_gmat:              173.46 173.45
          start thread:       173.46 173.45
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.12   0.11
        setup:                  0.39   0.41
        sum:                    0.00   0.00
        symm:                   0.56   0.53
  input:                        0.35   0.36
    vector:                     0.02   0.02
      density:                  0.00   0.00
      evals:                    0.00   0.00
      extrap:                   0.01   0.00
      fock:                     0.01   0.01
        accum:                  0.00   0.00
        ao_gmat:                0.00   0.00
          start thread:         0.00   0.00
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.00   0.00
        setup:                  0.00   0.00
        sum:                    0.00   0.00
        symm:                   0.01   0.00

  End Time: Sun Jan  9 18:50:14 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfaugccpvqzc2v.qci0000644001335200001440000000327410250460716024370 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
aug-cc-pVQZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfaugccpvtzc2v.in0000644001335200001440000000275210250460716024225 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pVTZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfaugccpvtzc2v.out0000644001335200001440000002107710250460716024427 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n85
  Start Time: Sun Jan  9 18:48:41 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvtz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            35    12    27    18
        Maximum orthogonalization residual = 6.81946
        Minimum orthogonalization residual = 0.000372136
        The number of electrons in the projected density = 9.99308

  docc = [ 3 0 1 1 ]
  nbasis = 92

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2oscfaugccpvtzc2v
    restart_file  = basis1_h2oscfaugccpvtzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 796952 bytes
  integral cache = 31134600 bytes
  nuclear repulsion energy =    9.2104861547

               5313287 integrals
  iter     1 energy =  -75.7942318265 delta = 4.02897e-02
               5313287 integrals
  iter     2 energy =  -76.0423097766 delta = 1.44245e-02
               5313287 integrals
  iter     3 energy =  -76.0574747307 delta = 3.69877e-03
               5313287 integrals
  iter     4 energy =  -76.0598669203 delta = 1.01599e-03
               5313287 integrals
  iter     5 energy =  -76.0602806878 delta = 3.20315e-04
               5313287 integrals
  iter     6 energy =  -76.0604501592 delta = 3.18366e-04
               5313287 integrals
  iter     7 energy =  -76.0604534122 delta = 3.42885e-05
               5313287 integrals
  iter     8 energy =  -76.0604544665 delta = 2.02671e-05
               5313287 integrals
  iter     9 energy =  -76.0604544759 delta = 2.24005e-06
               5313287 integrals
  iter    10 energy =  -76.0604544781 delta = 9.92717e-07
               5313287 integrals
  iter    11 energy =  -76.0604544782 delta = 1.25159e-07
               5313287 integrals
  iter    12 energy =  -76.0604544782 delta = 3.06159e-08

  HOMO is     1  B2 =  -0.509082
  LUMO is     4  A1 =   0.029786

  total scf energy =  -76.0604544782

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0091263229
       2   H   0.0170802582   0.0000000000  -0.0045631615
       3   H  -0.0170802582  -0.0000000000  -0.0045631615
Value of the MolecularEnergy:  -76.0604544782


  Gradient of the MolecularEnergy:
      1   -0.0106316249
      2    0.0236413109

  Function Parameters:
    value_accuracy    = 6.599615e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.599615e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 92
    nshell = 31
    nprim  = 44
    name = "aug-cc-pVTZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    O   -0.939727  3.733391  5.185435  0.019526  0.001376
      2    H    0.469864  0.527688  0.001739  0.000709
      3    H    0.469864  0.527688  0.001739  0.000709

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_h2oscfaugccpvtzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         14.91 14.93
  NAO:                         0.13  0.13
  calc:                       14.63 14.64
    compute gradient:          3.78  3.78
      nuc rep:                 0.00  0.00
      one electron gradient:   0.10  0.10
      overlap gradient:        0.04  0.04
      two electron gradient:   3.64  3.64
        contribution:          3.41  3.42
          start thread:        3.41  3.41
          stop thread:         0.00  0.00
        setup:                 0.23  0.22
    vector:                   10.85 10.85
      density:                 0.00  0.01
      evals:                   0.01  0.02
      extrap:                  0.07  0.03
      fock:                   10.71 10.75
        accum:                 0.00  0.00
        ao_gmat:              10.45 10.46
          start thread:       10.45 10.45
          stop thread:         0.00  0.00
        init pmax:             0.01  0.00
        local data:            0.01  0.03
        setup:                 0.12  0.10
        sum:                   0.00  0.00
        symm:                  0.12  0.14
  input:                       0.15  0.16
    vector:                    0.02  0.02
      density:                 0.00  0.00
      evals:                   0.01  0.00
      extrap:                  0.00  0.00
      fock:                    0.01  0.01
        accum:                 0.00  0.00
        ao_gmat:               0.01  0.00
          start thread:        0.01  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.00  0.00

  End Time: Sun Jan  9 18:48:56 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfaugccpvtzc2v.qci0000644001335200001440000000327410250460716024373 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
aug-cc-pVTZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfccpv5zc2v.in0000644001335200001440000000274610250460716023434 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pV5Z"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfccpv5zc2v.out0000644001335200001440000002117310250460716023630 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n73
  Start Time: Sun Jan  9 18:46:25 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pv5z.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            69    33    57    42
        Maximum orthogonalization residual = 7.44902
        Minimum orthogonalization residual = 5.00181e-05
        The number of electrons in the projected density = 9.99774

  docc = [ 3 0 1 1 ]
  nbasis = 201

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2oscfccpv5zc2v
    restart_file  = basis1_h2oscfccpv5zc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 13190075 bytes
  integral cache = 18485109 bytes
  nuclear repulsion energy =    9.2104861547

             113032811 integrals
  iter     1 energy =  -75.7242323016 delta = 1.67088e-02
             113403786 integrals
  iter     2 energy =  -76.0490007437 delta = 6.14599e-03
             112984142 integrals
  iter     3 energy =  -76.0638871368 delta = 8.17783e-04
             113807798 integrals
  iter     4 energy =  -76.0664041444 delta = 3.96649e-04
             113173419 integrals
  iter     5 energy =  -76.0667832566 delta = 1.03445e-04
             113190473 integrals
  iter     6 energy =  -76.0669328426 delta = 1.20687e-04
             113941373 integrals
  iter     7 energy =  -76.0669394064 delta = 1.79365e-05
             113434420 integrals
  iter     8 energy =  -76.0669400482 delta = 7.68895e-06
             113965059 integrals
  iter     9 energy =  -76.0669400657 delta = 1.38017e-06
             113112900 integrals
  iter    10 energy =  -76.0669400670 delta = 3.05113e-07
             113970112 integrals
  iter    11 energy =  -76.0669400670 delta = 8.54039e-08

  HOMO is     1  B2 =  -0.508705
  LUMO is     4  A1 =   0.091462

  total scf energy =  -76.0669400670

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0108966380
       2   H   0.0184252530  -0.0000000000  -0.0054483190
       3   H  -0.0184252530  -0.0000000000  -0.0054483190
Value of the MolecularEnergy:  -76.0669400670


  Gradient of the MolecularEnergy:
      1   -0.0122986518
      2    0.0251935345

  Function Parameters:
    value_accuracy    = 8.541030e-09 (1.000000e-08) (computed)
    gradient_accuracy = 8.541030e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 201
    nshell = 50
    nprim  = 68
    name = "cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    O   -0.930429  3.735679  5.175453  0.017324  0.001518  0.000445  0.000009
      2    H    0.465215  0.531291  0.002856  0.000502  0.000127  0.000009
      3    H    0.465215  0.531291  0.002856  0.000502  0.000127  0.000009

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_h2oscfccpv5zc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         568.57 568.61
  NAO:                          0.71   0.71
  calc:                       567.16 567.18
    compute gradient:         154.70 154.71
      nuc rep:                  0.00   0.00
      one electron gradient:    1.58   1.58
      overlap gradient:         0.41   0.41
      two electron gradient:  152.71 152.71
        contribution:         148.05 148.05
          start thread:       148.03 148.04
          stop thread:          0.00   0.00
        setup:                  4.66   4.66
    vector:                   412.46 412.48
      density:                  0.02   0.02
      evals:                    0.13   0.13
      extrap:                   0.10   0.10
      fock:                   411.74 411.76
        accum:                  0.00   0.00
        ao_gmat:              409.32 409.34
          start thread:       409.32 409.33
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.17   0.13
        setup:                  0.93   0.96
        sum:                    0.00   0.00
        symm:                   1.10   1.10
  input:                        0.70   0.71
    vector:                     0.02   0.02
      density:                  0.01   0.00
      evals:                    0.00   0.00
      extrap:                   0.00   0.00
      fock:                     0.01   0.01
        accum:                  0.00   0.00
        ao_gmat:                0.00   0.00
          start thread:         0.00   0.00
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.00   0.00
        setup:                  0.01   0.00
        sum:                    0.00   0.00
        symm:                   0.00   0.00

  End Time: Sun Jan  9 18:55:53 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfccpv5zc2v.qci0000644001335200001440000000327010250460716023573 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
cc-pV5Z
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfccpvdzc2v.in0000644001335200001440000000274610250460716023513 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfccpvdzc2v.out0000644001335200001440000002065710250460716023715 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n91
  Start Time: Sun Jan  9 18:46:41 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            11     2     7     4
        Maximum orthogonalization residual = 3.6761
        Minimum orthogonalization residual = 0.0347945
        The number of electrons in the projected density = 9.95956

  docc = [ 3 0 1 1 ]
  nbasis = 24

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2oscfccpvdzc2v
    restart_file  = basis1_h2oscfccpvdzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 130258 bytes
  integral cache = 31864942 bytes
  nuclear repulsion energy =    9.2104861547

                 31972 integrals
  iter     1 energy =  -75.8496164723 delta = 1.74524e-01
                 31972 integrals
  iter     2 energy =  -76.0040548448 delta = 3.82177e-02
                 31972 integrals
  iter     3 energy =  -76.0214906959 delta = 1.35441e-02
                 31972 integrals
  iter     4 energy =  -76.0257607048 delta = 4.92210e-03
                 31972 integrals
  iter     5 energy =  -76.0261513947 delta = 2.03321e-03
                 31972 integrals
  iter     6 energy =  -76.0261634774 delta = 3.89650e-04
                 31972 integrals
  iter     7 energy =  -76.0261637042 delta = 4.33535e-05
                 31972 integrals
  iter     8 energy =  -76.0261637265 delta = 1.38139e-05
                 31972 integrals
  iter     9 energy =  -76.0261637285 delta = 4.83754e-06
                 31972 integrals
  iter    10 energy =  -76.0261637286 delta = 8.11177e-07
                 31972 integrals
  iter    11 energy =  -76.0261637286 delta = 9.76933e-08
                 31972 integrals
  iter    12 energy =  -76.0261637286 delta = 2.20588e-08

  HOMO is     1  B2 =  -0.491447
  LUMO is     4  A1 =   0.186929

  total scf energy =  -76.0261637286

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0009749475
       2   H   0.0146175499  -0.0000000000   0.0004874737
       3   H  -0.0146175499  -0.0000000000   0.0004874737
Value of the MolecularEnergy:  -76.0261637286


  Gradient of the MolecularEnergy:
      1   -0.0021664007
      2    0.0228174946

  Function Parameters:
    value_accuracy    = 9.393369e-09 (1.000000e-08) (computed)
    gradient_accuracy = 9.393369e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 24
    nshell = 11
    nprim  = 24
    name = "cc-pVDZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    O   -0.923330  3.746341  5.169229  0.007760
      2    H    0.461665  0.533494  0.004841
      3    H    0.461665  0.533494  0.004841

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_h2oscfccpvdzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.37 0.37
  NAO:                        0.02 0.02
  calc:                       0.25 0.25
    compute gradient:         0.08 0.08
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.07 0.07
        contribution:         0.04 0.04
          start thread:       0.04 0.04
          stop thread:        0.00 0.00
        setup:                0.03 0.03
    vector:                   0.17 0.17
      density:                0.01 0.00
      evals:                  0.00 0.01
      extrap:                 0.02 0.01
      fock:                   0.13 0.14
        accum:                0.00 0.00
        ao_gmat:              0.08 0.09
          start thread:       0.08 0.09
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.02 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.10 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:41 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfccpvdzc2v.qci0000644001335200001440000000327010250460716023652 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
cc-pVDZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfccpvqzc2v.in0000644001335200001440000000274610250460716023530 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVQZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfccpvqzc2v.out0000644001335200001440000002113110250460716023716 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n93
  Start Time: Sun Jan  9 18:46:49 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvqz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            42    17    33    23
        Maximum orthogonalization residual = 6.22866
        Minimum orthogonalization residual = 0.000411133
        The number of electrons in the projected density = 9.99639

  docc = [ 3 0 1 1 ]
  nbasis = 115

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2oscfccpvqzc2v
    restart_file  = basis1_h2oscfccpvqzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3507451 bytes
  integral cache = 28385829 bytes
  nuclear repulsion energy =    9.2104861547

              12713990 integrals
  iter     1 energy =  -75.7231281976 delta = 3.24032e-02
              12754172 integrals
  iter     2 energy =  -76.0472721566 delta = 9.74760e-03
              12739868 integrals
  iter     3 energy =  -76.0615129316 delta = 1.87163e-03
              12756231 integrals
  iter     4 energy =  -76.0641807496 delta = 9.74091e-04
              12727812 integrals
  iter     5 energy =  -76.0644455732 delta = 1.17407e-04
              12743928 integrals
  iter     6 energy =  -76.0646523824 delta = 3.04836e-04
              12756296 integrals
  iter     7 energy =  -76.0646547818 delta = 1.75259e-05
              12749488 integrals
  iter     8 energy =  -76.0646550527 delta = 8.47071e-06
              12734206 integrals
  iter     9 energy =  -76.0646550620 delta = 1.97972e-06
              12756297 integrals
  iter    10 energy =  -76.0646550629 delta = 4.67796e-07
              12748924 integrals
  iter    11 energy =  -76.0646550629 delta = 1.08261e-07
              12756297 integrals
  iter    12 energy =  -76.0646550629 delta = 2.04518e-08

  HOMO is     1  B2 =  -0.506756
  LUMO is     4  A1 =   0.118080

  total scf energy =  -76.0646550629

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0106191538
       2   H   0.0185575725  -0.0000000000  -0.0053095769
       3   H  -0.0185575725  -0.0000000000  -0.0053095769
Value of the MolecularEnergy:  -76.0646550629


  Gradient of the MolecularEnergy:
      1   -0.0121062711
      2    0.0254791272

  Function Parameters:
    value_accuracy    = 3.897126e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.897126e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 115
    nshell = 34
    nprim  = 48
    name = "cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    O   -0.937119  3.733639  5.185518  0.016712  0.001102  0.000148
      2    H    0.468560  0.528415  0.002735  0.000193  0.000097
      3    H    0.468560  0.528415  0.002735  0.000193  0.000097

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_h2oscfccpvqzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         45.81 45.87
  NAO:                         0.20  0.20
  calc:                       45.41 45.43
    compute gradient:         11.53 11.53
      nuc rep:                 0.00  0.00
      one electron gradient:   0.24  0.23
      overlap gradient:        0.08  0.08
      two electron gradient:  11.21 11.21
        contribution:         10.54 10.54
          start thread:       10.54 10.53
          stop thread:         0.00  0.00
        setup:                 0.67  0.67
    vector:                   33.88 33.91
      density:                 0.00  0.01
      evals:                   0.04  0.04
      extrap:                  0.05  0.04
      fock:                   33.71 33.74
        accum:                 0.00  0.00
        ao_gmat:              33.15 33.16
          start thread:       33.15 33.13
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.02  0.05
        setup:                 0.24  0.22
        sum:                   0.00  0.00
        symm:                  0.27  0.27
  input:                       0.20  0.23
    vector:                    0.02  0.02
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.00
      fock:                    0.01  0.01
        accum:                 0.00  0.00
        ao_gmat:               0.01  0.00
          start thread:        0.01  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.00  0.00

  End Time: Sun Jan  9 18:47:35 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfccpvqzc2v.qci0000644001335200001440000000327010250460716023667 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
cc-pVQZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfccpvtzc2v.in0000644001335200001440000000274610250460716023533 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVTZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfccpvtzc2v.out0000644001335200001440000002073110250460716023726 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n84
  Start Time: Sun Jan  9 18:46:48 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvtz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            23     7    17    11
        Maximum orthogonalization residual = 5.06802
        Minimum orthogonalization residual = 0.00242127
        The number of electrons in the projected density = 9.99194

  docc = [ 3 0 1 1 ]
  nbasis = 58

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2oscfccpvtzc2v
    restart_file  = basis1_h2oscfccpvtzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 752927 bytes
  integral cache = 31219697 bytes
  nuclear repulsion energy =    9.2104861547

                897046 integrals
  iter     1 energy =  -75.7886715484 delta = 6.42932e-02
                897487 integrals
  iter     2 energy =  -76.0407785677 delta = 1.96208e-02
                897487 integrals
  iter     3 energy =  -76.0547668758 delta = 3.84040e-03
                897487 integrals
  iter     4 energy =  -76.0565444209 delta = 1.44203e-03
                897487 integrals
  iter     5 energy =  -76.0568348229 delta = 3.47468e-04
                897487 integrals
  iter     6 energy =  -76.0569222262 delta = 3.72332e-04
                897487 integrals
  iter     7 energy =  -76.0569243428 delta = 4.22736e-05
                897487 integrals
  iter     8 energy =  -76.0569244458 delta = 1.07374e-05
                897487 integrals
  iter     9 energy =  -76.0569244512 delta = 2.21263e-06
                897487 integrals
  iter    10 energy =  -76.0569244514 delta = 3.67210e-07
                897487 integrals
  iter    11 energy =  -76.0569244514 delta = 1.95686e-07
                897487 integrals
  iter    12 energy =  -76.0569244514 delta = 2.85649e-08

  HOMO is     1  B2 =  -0.502968
  LUMO is     4  A1 =   0.143356

  total scf energy =  -76.0569244514

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0089587379
       2   H   0.0179786049  -0.0000000000  -0.0044793690
       3   H  -0.0179786049  -0.0000000000  -0.0044793690
Value of the MolecularEnergy:  -76.0569244514


  Gradient of the MolecularEnergy:
      1   -0.0106798071
      2    0.0250752781

  Function Parameters:
    value_accuracy    = 1.699510e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.699510e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 58
    nshell = 21
    nprim  = 34
    name = "cc-pVTZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    O   -0.926701  3.732030  5.177547  0.016619  0.000505
      2    H    0.463350  0.534418  0.002162  0.000069
      3    H    0.463350  0.534418  0.002162  0.000069

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_h2oscfccpvtzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         2.35 2.37
  NAO:                        0.05 0.06
  calc:                       2.18 2.18
    compute gradient:         0.80 0.79
      nuc rep:                0.00 0.00
      one electron gradient:  0.04 0.04
      overlap gradient:       0.02 0.02
      two electron gradient:  0.74 0.74
        contribution:         0.64 0.64
          start thread:       0.64 0.64
          stop thread:        0.00 0.00
        setup:                0.10 0.10
    vector:                   1.38 1.39
      density:                0.01 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   1.34 1.33
        accum:                0.00 0.00
        ao_gmat:              1.20 1.19
          start thread:       1.20 1.19
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.01
        setup:                0.06 0.05
        sum:                  0.00 0.00
        symm:                 0.07 0.07
  input:                      0.12 0.13
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:50 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfccpvtzc2v.qci0000644001335200001440000000327010250460716023672 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
cc-pVTZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfpc0augc2v.in0000644001335200001440000000274710250460716023402 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-0-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfpc0augc2v.out0000644001335200001440000002061110250460716023571 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n90
  Start Time: Sun Jan  9 18:46:41 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-0-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            10     0     6     3
        Maximum orthogonalization residual = 4.50696
        Minimum orthogonalization residual = 0.0205461
        The number of electrons in the projected density = 9.93706

  docc = [ 3 0 1 1 ]
  nbasis = 19

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2oscfpc0augc2v
    restart_file  = basis1_h2oscfpc0augc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 27395 bytes
  integral cache = 31969565 bytes
  nuclear repulsion energy =    9.2104861547

                 12865 integrals
  iter     1 energy =  -75.6550450879 delta = 2.08682e-01
                 12949 integrals
  iter     2 energy =  -75.7747940860 delta = 4.34060e-02
                 12922 integrals
  iter     3 energy =  -75.7916995424 delta = 1.61351e-02
                 12905 integrals
  iter     4 energy =  -75.7951705613 delta = 5.28571e-03
                 12958 integrals
  iter     5 energy =  -75.7959200354 delta = 3.67486e-03
                 12887 integrals
  iter     6 energy =  -75.7959329335 delta = 5.30661e-04
                 12958 integrals
  iter     7 energy =  -75.7959333988 delta = 9.73154e-05
                 12911 integrals
  iter     8 energy =  -75.7959334217 delta = 2.14243e-05
                 12958 integrals
  iter     9 energy =  -75.7959334225 delta = 4.94634e-06
                 12904 integrals
  iter    10 energy =  -75.7959334226 delta = 7.93757e-07
                 12958 integrals
  iter    11 energy =  -75.7959334226 delta = 1.65615e-07
                 12915 integrals
  iter    12 energy =  -75.7959334226 delta = 2.61912e-08

  HOMO is     1  B2 =  -0.520102
  LUMO is     4  A1 =   0.037361

  total scf energy =  -75.7959334226

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0135572888
       2   H  -0.0188938641  -0.0000000000   0.0067786444
       3   H   0.0188938641  -0.0000000000   0.0067786444
Value of the MolecularEnergy:  -75.7959334226


  Gradient of the MolecularEnergy:
      1    0.0144922095
      2   -0.0251329911

  Function Parameters:
    value_accuracy    = 7.110191e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.110191e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 19
    nshell = 13
    nprim  = 20
    name = "pc-0-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    O   -0.979726  3.752819  5.226906
      2    H    0.489863  0.510137
      3    H    0.489863  0.510137

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_h2oscfpc0augc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.22 0.22
  NAO:                        0.02 0.02
  calc:                       0.12 0.12
    compute gradient:         0.02 0.03
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.02 0.02
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.00
    vector:                   0.10 0.09
      density:                0.01 0.00
      evals:                  0.02 0.00
      extrap:                 0.00 0.01
      fock:                   0.05 0.07
        accum:                0.00 0.00
        ao_gmat:              0.05 0.03
          start thread:       0.05 0.03
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.02
  input:                      0.08 0.08
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:46:41 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfpc0augc2v.qci0000644001335200001440000000340510250460716023540 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-0-aug
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
c2v
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfpc0c2v.in0000644001335200001440000000274310250460716022701 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-0"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfpc0c2v.out0000644001335200001440000002043310250460716023076 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n88
  Start Time: Sun Jan  9 18:46:10 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-0.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):             7     0     4     2
        Maximum orthogonalization residual = 2.83875
        Minimum orthogonalization residual = 0.184763
        The number of electrons in the projected density = 9.92857

  docc = [ 3 0 1 1 ]
  nbasis = 13

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2oscfpc0c2v
    restart_file  = basis1_h2oscfpc0c2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 19253 bytes
  integral cache = 31979291 bytes
  nuclear repulsion energy =    9.2104861547

                  3237 integrals
  iter     1 energy =  -75.6580758480 delta = 3.05214e-01
                  3253 integrals
  iter     2 energy =  -75.7534057677 delta = 5.24287e-02
                  3240 integrals
  iter     3 energy =  -75.7653354600 delta = 1.48907e-02
                  3211 integrals
  iter     4 energy =  -75.7670548957 delta = 5.48188e-03
                  3253 integrals
  iter     5 energy =  -75.7673259486 delta = 3.45430e-03
                  3218 integrals
  iter     6 energy =  -75.7673302938 delta = 4.90750e-04
                  3253 integrals
  iter     7 energy =  -75.7673305159 delta = 1.08987e-04
                  3239 integrals
  iter     8 energy =  -75.7673305259 delta = 1.86209e-05
                  3253 integrals
  iter     9 energy =  -75.7673305247 delta = 2.54721e-06
                  3218 integrals
  iter    10 energy =  -75.7673305247 delta = 2.83014e-07
                  3253 integrals
  iter    11 energy =  -75.7673305247 delta = 2.22693e-08

  HOMO is     1  B2 =  -0.486002
  LUMO is     4  A1 =   0.261881

  total scf energy =  -75.7673305247

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0016790152
       2   H  -0.0125587105  -0.0000000000   0.0008395076
       3   H   0.0125587105  -0.0000000000   0.0008395076
Value of the MolecularEnergy:  -75.7673305247


  Gradient of the MolecularEnergy:
      1    0.0038470826
      2   -0.0188632542

  Function Parameters:
    value_accuracy    = 2.296649e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.296649e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 13
    nshell = 9
    nprim  = 16
    name = "pc-0"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    O   -0.848797  3.669945  5.178852
      2    H    0.424398  0.575602
      3    H    0.424398  0.575602

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_h2oscfpc0c2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.14 0.15
  NAO:                        0.01 0.01
  calc:                       0.06 0.06
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.00
    vector:                   0.05 0.05
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.05 0.03
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01
  input:                      0.07 0.08
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:10 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfpc0c2v.qci0000644001335200001440000000340110250460716023037 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-0
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
c2v
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfpc1augc2v.in0000644001335200001440000000274710250460716023403 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-1-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfpc1augc2v.out0000644001335200001440000002066310250460716023601 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n92
  Start Time: Sun Jan  9 18:46:21 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-1-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            18     4    12     7
        Maximum orthogonalization residual = 5.55282
        Minimum orthogonalization residual = 0.00226012
        The number of electrons in the projected density = 9.95639

  docc = [ 3 0 1 1 ]
  nbasis = 41

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2oscfpc1augc2v
    restart_file  = basis1_h2oscfpc1augc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 141862 bytes
  integral cache = 31844362 bytes
  nuclear repulsion energy =    9.2104861547

                234009 integrals
  iter     1 energy =  -75.8132470037 delta = 1.14141e-01
                234209 integrals
  iter     2 energy =  -75.9826119166 delta = 3.47587e-02
                234160 integrals
  iter     3 energy =  -76.0053316369 delta = 8.71121e-03
                234135 integrals
  iter     4 energy =  -76.0110095835 delta = 4.18751e-03
                234209 integrals
  iter     5 energy =  -76.0119272011 delta = 1.77395e-03
                234160 integrals
  iter     6 energy =  -76.0119814421 delta = 4.46195e-04
                234209 integrals
  iter     7 energy =  -76.0119829446 delta = 8.04418e-05
                234184 integrals
  iter     8 energy =  -76.0119830488 delta = 3.00687e-05
                234209 integrals
  iter     9 energy =  -76.0119830538 delta = 7.75042e-06
                234135 integrals
  iter    10 energy =  -76.0119830539 delta = 8.28842e-07
                234209 integrals
  iter    11 energy =  -76.0119830539 delta = 1.91326e-07
                234160 integrals
  iter    12 energy =  -76.0119830539 delta = 3.82894e-08

  HOMO is     1  B2 =  -0.510370
  LUMO is     4  A1 =   0.033211

  total scf energy =  -76.0119830539

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0042353936
       2   H   0.0143963620   0.0000000000  -0.0021176968
       3   H  -0.0143963620  -0.0000000000  -0.0021176968
Value of the MolecularEnergy:  -76.0119830539


  Gradient of the MolecularEnergy:
      1   -0.0062333121
      2    0.0209435495

  Function Parameters:
    value_accuracy    = 4.295154e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.295154e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 41
    nshell = 19
    nprim  = 33
    name = "pc-1-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    O   -0.967189  3.748253  5.205094  0.013841
      2    H    0.483595  0.511125  0.005280
      3    H    0.483595  0.511125  0.005280

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_h2oscfpc1augc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.82 0.84
  NAO:                        0.03 0.04
  calc:                       0.70 0.70
    compute gradient:         0.24 0.24
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  0.21 0.21
        contribution:         0.18 0.18
          start thread:       0.18 0.18
          stop thread:        0.00 0.00
        setup:                0.03 0.03
    vector:                   0.45 0.46
      density:                0.01 0.00
      evals:                  0.01 0.01
      extrap:                 0.04 0.01
      fock:                   0.39 0.42
        accum:                0.00 0.00
        ao_gmat:              0.32 0.34
          start thread:       0.32 0.34
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.01
        setup:                0.03 0.03
        sum:                  0.00 0.00
        symm:                 0.03 0.04
  input:                      0.09 0.11
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:22 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfpc1augc2v.qci0000644001335200001440000000340510250460716023541 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-1-aug
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
c2v
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfpc1c2v.in0000644001335200001440000000274310250460716022702 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-1"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfpc1c2v.out0000644001335200001440000002077410250460716023107 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n94
  Start Time: Sun Jan  9 18:46:51 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-1.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            11     2     7     4
        Maximum orthogonalization residual = 3.64727
        Minimum orthogonalization residual = 0.0452879
        The number of electrons in the projected density = 9.94635

  docc = [ 3 0 1 1 ]
  nbasis = 24

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2oscfpc1c2v
    restart_file  = basis1_h2oscfpc1c2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 118566 bytes
  integral cache = 31876634 bytes
  nuclear repulsion energy =    9.2104861547

                 31627 integrals
  iter     1 energy =  -75.7988151465 delta = 1.83863e-01
                 31672 integrals
  iter     2 energy =  -75.9746089955 delta = 4.40269e-02
                 31647 integrals
  iter     3 energy =  -75.9977806473 delta = 1.55528e-02
                 31602 integrals
  iter     4 energy =  -76.0034596475 delta = 5.96771e-03
                 31672 integrals
  iter     5 energy =  -76.0039166969 delta = 2.24742e-03
                 31647 integrals
  iter     6 energy =  -76.0039311010 delta = 4.29947e-04
                 31672 integrals
  iter     7 energy =  -76.0039313400 delta = 4.40788e-05
                 31647 integrals
  iter     8 energy =  -76.0039313639 delta = 1.43201e-05
                 31672 integrals
  iter     9 energy =  -76.0039313655 delta = 4.24596e-06
                 31672 integrals
  iter    10 energy =  -76.0039313655 delta = 7.38764e-07
                 31672 integrals
  iter    11 energy =  -76.0039313655 delta = 1.29384e-07
                 31647 integrals
  iter    12 energy =  -76.0039313655 delta = 3.36542e-08
                 31672 integrals
  iter    13 energy =  -76.0039313655 delta = 1.18364e-08

  HOMO is     1  B2 =  -0.503030
  LUMO is     4  A1 =   0.165204

  total scf energy =  -76.0039313655

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0011035132
       2   H   0.0128951009  -0.0000000000  -0.0005517566
       3   H  -0.0128951009  -0.0000000000  -0.0005517566
Value of the MolecularEnergy:  -76.0039313655


  Gradient of the MolecularEnergy:
      1   -0.0034605288
      2    0.0195510744

  Function Parameters:
    value_accuracy    = 1.188182e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.188182e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 24
    nshell = 12
    nprim  = 26
    name = "pc-1"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    O   -0.937651  3.748172  5.181445  0.008034
      2    H    0.468825  0.526705  0.004470
      3    H    0.468825  0.526705  0.004470

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_h2oscfpc1c2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.29 0.32
  NAO:                        0.02 0.02
  calc:                       0.20 0.21
    compute gradient:         0.06 0.07
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.05 0.05
        contribution:         0.04 0.04
          start thread:       0.04 0.04
          stop thread:        0.00 0.00
        setup:                0.01 0.02
    vector:                   0.14 0.14
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   0.11 0.11
        accum:                0.00 0.00
        ao_gmat:              0.06 0.06
          start thread:       0.06 0.06
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.01 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.07 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:51 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfpc1c2v.qci0000644001335200001440000000340110250460716023040 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-1
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
c2v
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfpc2augc2v.in0000644001335200001440000000274710250460716023404 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-2-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfpc2augc2v.out0000644001335200001440000002105710250460716023600 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n81
  Start Time: Sun Jan  9 18:47:52 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-2-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            35    12    27    18
        Maximum orthogonalization residual = 6.9886
        Minimum orthogonalization residual = 0.000164165
        The number of electrons in the projected density = 9.98245

  docc = [ 3 0 1 1 ]
  nbasis = 92

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2oscfpc2augc2v
    restart_file  = basis1_h2oscfpc2augc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 773744 bytes
  integral cache = 31157808 bytes
  nuclear repulsion energy =    9.2104861547

               5309765 integrals
  iter     1 energy =  -75.8538758570 delta = 4.54766e-02
               5310073 integrals
  iter     2 energy =  -76.0429145128 delta = 1.67811e-02
               5309989 integrals
  iter     3 energy =  -76.0584982111 delta = 2.81661e-03
               5310073 integrals
  iter     4 energy =  -76.0611220437 delta = 9.96364e-04
               5309989 integrals
  iter     5 energy =  -76.0618027619 delta = 4.22522e-04
               5309989 integrals
  iter     6 energy =  -76.0619213432 delta = 2.43253e-04
               5310073 integrals
  iter     7 energy =  -76.0619273234 delta = 5.33275e-05
               5309968 integrals
  iter     8 energy =  -76.0619275672 delta = 1.40347e-05
               5310073 integrals
  iter     9 energy =  -76.0619275824 delta = 4.97083e-06
               5309915 integrals
  iter    10 energy =  -76.0619275829 delta = 7.50661e-07
               5310073 integrals
  iter    11 energy =  -76.0619275829 delta = 7.76990e-08
               5309989 integrals
  iter    12 energy =  -76.0619275829 delta = 4.02533e-08

  HOMO is     1  B2 =  -0.509299
  LUMO is     4  A1 =   0.025322

  total scf energy =  -76.0619275829

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0110406660
       2   H   0.0184173546  -0.0000000000  -0.0055203330
       3   H  -0.0184173546  -0.0000000000  -0.0055203330
Value of the MolecularEnergy:  -76.0619275829


  Gradient of the MolecularEnergy:
      1   -0.0124107139
      2    0.0251389836

  Function Parameters:
    value_accuracy    = 5.914002e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.914002e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 92
    nshell = 32
    nprim  = 53
    name = "pc-2-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    O   -0.959395  3.732752  5.206678  0.018810  0.001155
      2    H    0.479697  0.517607  0.001977  0.000719
      3    H    0.479697  0.517607  0.001977  0.000719

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_h2oscfpc2augc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         16.68 16.71
  NAO:                         0.13  0.13
  calc:                       16.41 16.43
    compute gradient:          4.36  4.36
      nuc rep:                 0.00  0.00
      one electron gradient:   0.10  0.10
      overlap gradient:        0.05  0.04
      two electron gradient:   4.21  4.21
        contribution:          3.97  3.97
          start thread:        3.97  3.97
          stop thread:         0.00  0.00
        setup:                 0.24  0.24
    vector:                   12.05 12.08
      density:                 0.00  0.01
      evals:                   0.03  0.02
      extrap:                  0.00  0.03
      fock:                   11.95 11.96
        accum:                 0.00  0.00
        ao_gmat:              11.66 11.67
          start thread:       11.65 11.65
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.04  0.03
        setup:                 0.10  0.10
        sum:                   0.00  0.00
        symm:                  0.13  0.14
  input:                       0.14  0.14
    vector:                    0.02  0.02
      density:                 0.00  0.00
      evals:                   0.02  0.00
      extrap:                  0.00  0.00
      fock:                    0.00  0.01
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.00
          start thread:        0.00  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.00  0.00

  End Time: Sun Jan  9 18:48:08 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfpc2augc2v.qci0000644001335200001440000000340510250460716023542 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-2-aug
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
c2v
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfpc2c2v.in0000644001335200001440000000274310250460716022703 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-2"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfpc2c2v.out0000644001335200001440000002104410250460716023077 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n95
  Start Time: Sun Jan  9 18:46:19 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-2.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            23     7    17    11
        Maximum orthogonalization residual = 5.30457
        Minimum orthogonalization residual = 0.0041248
        The number of electrons in the projected density = 9.98154

  docc = [ 3 0 1 1 ]
  nbasis = 58

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2oscfpc2c2v
    restart_file  = basis1_h2oscfpc2c2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 719629 bytes
  integral cache = 31252995 bytes
  nuclear repulsion energy =    9.2104861547

                895210 integrals
  iter     1 energy =  -75.8538542933 delta = 6.94965e-02
                896083 integrals
  iter     2 energy =  -76.0424244293 delta = 1.87756e-02
                896002 integrals
  iter     3 energy =  -76.0577624184 delta = 3.60788e-03
                896083 integrals
  iter     4 energy =  -76.0602183917 delta = 1.45931e-03
                896083 integrals
  iter     5 energy =  -76.0609157558 delta = 7.96711e-04
                895804 integrals
  iter     6 energy =  -76.0609804199 delta = 3.28647e-04
                896083 integrals
  iter     7 energy =  -76.0609816883 delta = 4.04995e-05
                895867 integrals
  iter     8 energy =  -76.0609817740 delta = 9.63241e-06
                896083 integrals
  iter     9 energy =  -76.0609817808 delta = 2.96348e-06
                896002 integrals
  iter    10 energy =  -76.0609817810 delta = 4.11754e-07
                896083 integrals
  iter    11 energy =  -76.0609817810 delta = 9.89547e-08
                896083 integrals
  iter    12 energy =  -76.0609817810 delta = 4.64007e-08
                896002 integrals
  iter    13 energy =  -76.0609817810 delta = 1.18537e-08

  HOMO is     1  B2 =  -0.508413
  LUMO is     4  A1 =   0.107197

  total scf energy =  -76.0609817810

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0115700875
       2   H   0.0186441764  -0.0000000000  -0.0057850437
       3   H  -0.0186441764  -0.0000000000  -0.0057850437
Value of the MolecularEnergy:  -76.0609817810


  Gradient of the MolecularEnergy:
      1   -0.0128740191
      2    0.0253328238

  Function Parameters:
    value_accuracy    = 1.556390e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.556390e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 58
    nshell = 22
    nprim  = 43
    name = "pc-2"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    O   -0.958733  3.732716  5.209120  0.016033  0.000864
      2    H    0.479366  0.518518  0.001945  0.000171
      3    H    0.479366  0.518518  0.001945  0.000171

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_h2oscfpc2c2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         2.68 2.68
  NAO:                        0.06 0.06
  calc:                       2.50 2.50
    compute gradient:         0.98 0.97
      nuc rep:                0.00 0.00
      one electron gradient:  0.05 0.04
      overlap gradient:       0.02 0.02
      two electron gradient:  0.91 0.91
        contribution:         0.81 0.81
          start thread:       0.81 0.80
          stop thread:        0.00 0.00
        setup:                0.10 0.11
    vector:                   1.52 1.53
      density:                0.01 0.00
      evals:                  0.02 0.01
      extrap:                 0.01 0.02
      fock:                   1.47 1.47
        accum:                0.00 0.00
        ao_gmat:              1.31 1.31
          start thread:       1.30 1.31
          stop thread:        0.01 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.01
        setup:                0.07 0.06
        sum:                  0.00 0.00
        symm:                 0.08 0.07
  input:                      0.12 0.12
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.02 0.00

  End Time: Sun Jan  9 18:46:21 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfpc2c2v.qci0000644001335200001440000000340110250460716023041 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-2
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
c2v
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfpc3augc2v.in0000644001335200001440000000274710250460716023405 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-3-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfpc3augc2v.out0000644001335200001440000002112210250460716023572 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n91
  Start Time: Sun Jan  9 18:46:43 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-3-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            68    29    54    38
        Maximum orthogonalization residual = 8.9746
        Minimum orthogonalization residual = 7.48679e-06
        The number of electrons in the projected density = 9.9975

  docc = [ 3 0 1 1 ]
  nbasis = 189

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2oscfpc3augc2v
    restart_file  = basis1_h2oscfpc3augc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3513564 bytes
  integral cache = 28199156 bytes
  nuclear repulsion energy =    9.2104861547

              88821516 integrals
  iter     1 energy =  -75.7314013308 delta = 1.59671e-02
              88947440 integrals
  iter     2 energy =  -76.0487457370 delta = 9.09342e-03
              88835717 integrals
  iter     3 energy =  -76.0636799878 delta = 1.03485e-03
              89045458 integrals
  iter     4 energy =  -76.0662103494 delta = 3.83477e-04
              88955152 integrals
  iter     5 energy =  -76.0666861234 delta = 1.32895e-04
              88926840 integrals
  iter     6 energy =  -76.0667860587 delta = 7.98828e-05
              89062015 integrals
  iter     7 energy =  -76.0667905827 delta = 1.71161e-05
              88966401 integrals
  iter     8 energy =  -76.0667914027 delta = 9.30197e-06
              89081590 integrals
  iter     9 energy =  -76.0667914176 delta = 1.18167e-06
              88887405 integrals
  iter    10 energy =  -76.0667914187 delta = 2.69438e-07
              89114017 integrals
  iter    11 energy =  -76.0667914188 delta = 1.06133e-07

  HOMO is     1  B2 =  -0.509230
  LUMO is     4  A1 =   0.019743

  total scf energy =  -76.0667914188

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0109292571
       2   H   0.0183978614   0.0000000000  -0.0054646285
       3   H  -0.0183978614  -0.0000000000  -0.0054646285
Value of the MolecularEnergy:  -76.0667914188


  Gradient of the MolecularEnergy:
      1   -0.0123188894
      2    0.0251417173

  Function Parameters:
    value_accuracy    = 8.256826e-09 (1.000000e-08) (computed)
    gradient_accuracy = 8.256826e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 189
    nshell = 55
    nprim  = 81
    name = "pc-3-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    O   -0.936884  3.734821  5.181980  0.018518  0.001363  0.000202
      2    H    0.468442  0.528363  0.002130  0.000843  0.000222
      3    H    0.468442  0.528363  0.002130  0.000843  0.000222

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_h2oscfpc3augc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         330.64 330.64
  NAO:                          0.57   0.57
  calc:                       329.71 329.70
    compute gradient:          83.27  83.27
      nuc rep:                  0.00   0.00
      one electron gradient:    0.70   0.71
      overlap gradient:         0.23   0.23
      two electron gradient:   82.34  82.33
        contribution:          80.39  80.38
          start thread:        80.37  80.37
          stop thread:          0.00   0.00
        setup:                  1.95   1.95
    vector:                   246.44 246.43
      density:                  0.01   0.02
      evals:                    0.11   0.11
      extrap:                   0.11   0.09
      fock:                   245.99 245.97
        accum:                  0.00   0.00
        ao_gmat:              244.76 244.76
          start thread:       244.76 244.75
          stop thread:          0.00   0.00
        init pmax:              0.01   0.00
        local data:             0.12   0.12
        setup:                  0.43   0.44
        sum:                    0.00   0.00
        symm:                   0.58   0.57
  input:                        0.36   0.37
    vector:                     0.02   0.02
      density:                  0.00   0.00
      evals:                    0.00   0.00
      extrap:                   0.02   0.00
      fock:                     0.00   0.01
        accum:                  0.00   0.00
        ao_gmat:                0.00   0.00
          start thread:         0.00   0.00
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.00   0.00
        setup:                  0.00   0.00
        sum:                    0.00   0.00
        symm:                   0.00   0.00

  End Time: Sun Jan  9 18:52:13 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfpc3augc2v.qci0000644001335200001440000000340510250460716023543 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-3-aug
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
c2v
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfpc3c2v.in0000644001335200001440000000274310250460716022704 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-3"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfpc3c2v.out0000644001335200001440000002111110250460716023073 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n88
  Start Time: Sun Jan  9 18:46:12 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-3.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            49    19    38    26
        Maximum orthogonalization residual = 7.60225
        Minimum orthogonalization residual = 0.00010322
        The number of electrons in the projected density = 9.99739

  docc = [ 3 0 1 1 ]
  nbasis = 132

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2oscfpc3c2v
    restart_file  = basis1_h2oscfpc3c2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3404351 bytes
  integral cache = 28455201 bytes
  nuclear repulsion energy =    9.2104861547

              21530481 integrals
  iter     1 energy =  -75.7325923763 delta = 2.18870e-02
              21660964 integrals
  iter     2 energy =  -76.0487192619 delta = 9.98189e-03
              21565559 integrals
  iter     3 energy =  -76.0638509587 delta = 1.34593e-03
              21749136 integrals
  iter     4 energy =  -76.0661410031 delta = 4.29984e-04
              21638154 integrals
  iter     5 energy =  -76.0666256442 delta = 1.84324e-04
              21613743 integrals
  iter     6 energy =  -76.0667410074 delta = 1.13228e-04
              21757084 integrals
  iter     7 energy =  -76.0667471582 delta = 2.97820e-05
              21609682 integrals
  iter     8 energy =  -76.0667474839 delta = 8.32509e-06
              21764308 integrals
  iter     9 energy =  -76.0667474938 delta = 1.16045e-06
              21578504 integrals
  iter    10 energy =  -76.0667474944 delta = 2.88016e-07
              21777439 integrals
  iter    11 energy =  -76.0667474945 delta = 1.15099e-07
              21559333 integrals
  iter    12 energy =  -76.0667474945 delta = 1.88521e-08

  HOMO is     1  B2 =  -0.509179
  LUMO is     4  A1 =   0.065239

  total scf energy =  -76.0667474945

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0109467732
       2   H   0.0184137058   0.0000000000  -0.0054733866
       3   H  -0.0184137058  -0.0000000000  -0.0054733866
Value of the MolecularEnergy:  -76.0667474945


  Gradient of the MolecularEnergy:
      1   -0.0123358929
      2    0.0251609851

  Function Parameters:
    value_accuracy    = 2.615966e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.615966e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 132
    nshell = 42
    nprim  = 68
    name = "pc-3"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    O   -0.937318  3.734490  5.183022  0.018265  0.001367  0.000174
      2    H    0.468659  0.528346  0.002610  0.000300  0.000085
      3    H    0.468659  0.528346  0.002610  0.000300  0.000085

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_h2oscfpc3c2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         82.68 82.77
  NAO:                         0.27  0.28
  calc:                       82.18 82.26
    compute gradient:         20.46 20.46
      nuc rep:                 0.00  0.00
      one electron gradient:   0.29  0.29
      overlap gradient:        0.10  0.11
      two electron gradient:  20.07 20.06
        contribution:         19.24 19.24
          start thread:       19.23 19.23
          stop thread:         0.00  0.00
        setup:                 0.83  0.82
    vector:                   61.72 61.80
      density:                 0.03  0.01
      evals:                   0.03  0.05
      extrap:                  0.03  0.04
      fock:                   61.49 61.57
        accum:                 0.00  0.00
        ao_gmat:              60.81 60.87
          start thread:       60.81 60.83
          stop thread:         0.00  0.00
        init pmax:             0.01  0.00
        local data:            0.06  0.06
        setup:                 0.25  0.25
        sum:                   0.00  0.00
        symm:                  0.27  0.33
  input:                       0.23  0.23
    vector:                    0.02  0.02
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.01  0.00
      fock:                    0.01  0.01
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.00
          start thread:        0.00  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.01  0.00
        setup:                 0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.00  0.00

  End Time: Sun Jan  9 18:47:34 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfpc3c2v.qci0000644001335200001440000000340110250460716023042 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-3
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
c2v
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfpc4augc2v.in0000644001335200001440000000274710250460716023406 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-4-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfpc4augc2v.out0000644001335200001440000002132210250460716023575 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n90
  Start Time: Sun Jan  9 18:46:42 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-4-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):           110    53    91    67
        Maximum orthogonalization residual = 10.4202
        Minimum orthogonalization residual = 1.42809e-06
        The number of electrons in the projected density = 9.99844

  docc = [ 3 0 1 1 ]
  nbasis = 321

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2oscfpc4augc2v
    restart_file  = basis1_h2oscfpc4augc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 12983641 bytes
  integral cache = 18189463 bytes
  nuclear repulsion energy =    9.2104861547

             707507784 integrals
  iter     1 energy =  -75.6810785275 delta = 4.38610e-02
             704999440 integrals
  iter     2 energy =  -76.0491830800 delta = 4.33381e-02
             715916668 integrals
  iter     3 energy =  -76.0641863359 delta = 4.81342e-04
             712196561 integrals
  iter     4 energy =  -76.0667155185 delta = 1.56361e-04
             708622645 integrals
  iter     5 energy =  -76.0671154396 delta = 4.85822e-05
             717687731 integrals
  iter     6 energy =  -76.0672725256 delta = 4.20052e-05
             711136363 integrals
  iter     7 energy =  -76.0672906054 delta = 1.49893e-05
             719100967 integrals
  iter     8 energy =  -76.0672910343 delta = 2.07951e-06
             712598107 integrals
  iter     9 energy =  -76.0672910591 delta = 6.36292e-07
             719548197 integrals
  iter    10 energy =  -76.0672910615 delta = 1.87963e-07
             711397570 integrals
  iter    11 energy =  -76.0672910617 delta = 5.64411e-08

  HOMO is     1  B2 =  -0.509235
  LUMO is     4  A1 =   0.016157

  total scf energy =  -76.0672910617

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0108794019
       2   H   0.0183799220  -0.0000000000  -0.0054397010
       3   H  -0.0183799220  -0.0000000000  -0.0054397010
Value of the MolecularEnergy:  -76.0672910617


  Gradient of the MolecularEnergy:
      1   -0.0122759472
      2    0.0251287352

  Function Parameters:
    value_accuracy    = 7.161978e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.161978e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 321
    nshell = 81
    nprim  = 110
    name = "pc-4-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    O   -0.929704  3.736392  5.173412  0.017763  0.001490  0.000629  0.000017
      2    H    0.464852  0.531199  0.002376  0.001305  0.000247  0.000021
      3    H    0.464852  0.531199  0.002376  0.001305  0.000247  0.000021

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_h2oscfpc4augc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU    Wall
mpqc:                         3707.21 3707.36
  NAO:                           2.19    2.19
  calc:                       3703.59 3703.72
    compute gradient:          990.46  990.50
      nuc rep:                   0.00    0.00
      one electron gradient:     4.94    4.94
      overlap gradient:          1.03    1.02
      two electron gradient:   984.49  984.53
        contribution:          972.08  972.12
          start thread:        972.05  972.09
          stop thread:           0.00    0.00
        setup:                  12.41   12.41
    vector:                   2713.12 2713.22
      density:                   0.08    0.08
      evals:                     0.43    0.43
      extrap:                    0.29    0.31
      fock:                   2711.05 2711.17
        accum:                   0.00    0.00
        ao_gmat:              2705.68 2705.76
          start thread:       2705.68 2705.76
          stop thread:           0.00    0.00
        init pmax:               0.00    0.01
        local data:              0.33    0.34
        setup:                   2.07    2.06
        sum:                     0.00    0.00
        symm:                    2.57    2.57
  input:                         1.43    1.44
    vector:                      0.02    0.02
      density:                   0.00    0.00
      evals:                     0.01    0.00
      extrap:                    0.01    0.00
      fock:                      0.00    0.01
        accum:                   0.00    0.00
        ao_gmat:                 0.00    0.00
          start thread:          0.00    0.00
          stop thread:           0.00    0.00
        init pmax:               0.00    0.00
        local data:              0.00    0.00
        setup:                   0.00    0.00
        sum:                     0.00    0.00
        symm:                    0.00    0.00

  End Time: Sun Jan  9 19:48:30 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfpc4augc2v.qci0000644001335200001440000000340510250460716023544 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-4-aug
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
c2v
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfpc4c2v.in0000644001335200001440000000274310250460717022706 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-4"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfpc4c2v.out0000644001335200001440000002115310250460717023103 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n96
  Start Time: Sun Jan  9 18:46:36 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-4.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            83    37    67    48
        Maximum orthogonalization residual = 9.22911
        Minimum orthogonalization residual = 1.5545e-05
        The number of electrons in the projected density = 9.99829

  docc = [ 3 0 1 1 ]
  nbasis = 235

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2oscfpc4c2v
    restart_file  = basis1_h2oscfpc4c2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 12799553 bytes
  integral cache = 18756767 bytes
  nuclear repulsion energy =    9.2104861547

             205037184 integrals
  iter     1 energy =  -75.6828802254 delta = 1.08828e-02
             204866806 integrals
  iter     2 energy =  -76.0491792855 delta = 7.99122e-03
             207087509 integrals
  iter     3 energy =  -76.0642443407 delta = 5.35933e-04
             204936027 integrals
  iter     4 energy =  -76.0667190667 delta = 2.20748e-04
             203687038 integrals
  iter     5 energy =  -76.0671257550 delta = 7.11464e-05
             203663273 integrals
  iter     6 energy =  -76.0672769316 delta = 5.87953e-05
             208585889 integrals
  iter     7 energy =  -76.0672853743 delta = 1.48840e-05
             204547535 integrals
  iter     8 energy =  -76.0672860035 delta = 4.66025e-06
             209213495 integrals
  iter     9 energy =  -76.0672860231 delta = 8.49591e-07
             204873873 integrals
  iter    10 energy =  -76.0672860248 delta = 2.08910e-07
             204115880 integrals
  iter    11 energy =  -76.0672860251 delta = 9.43731e-08

  HOMO is     1  B2 =  -0.509228
  LUMO is     4  A1 =   0.049957

  total scf energy =  -76.0672860251

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0108793769
       2   H   0.0183811873   0.0000000000  -0.0054396885
       3   H  -0.0183811873  -0.0000000000  -0.0054396885
Value of the MolecularEnergy:  -76.0672860251


  Gradient of the MolecularEnergy:
      1   -0.0122761816
      2    0.0251306928

  Function Parameters:
    value_accuracy    = 9.578259e-09 (1.000000e-08) (computed)
    gradient_accuracy = 9.578259e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 235
    nshell = 65
    nprim  = 94
    name = "pc-4"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    O   -0.929936  3.736352  5.173234  0.018219  0.001520  0.000596  0.000016
      2    H    0.464968  0.531295  0.002609  0.001005  0.000119  0.000004
      3    H    0.464968  0.531295  0.002609  0.001005  0.000119  0.000004

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_h2oscfpc4c2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         952.77 952.83
  NAO:                          1.02   1.02
  calc:                       951.01 951.05
    compute gradient:         248.19 248.20
      nuc rep:                  0.00   0.00
      one electron gradient:    1.74   1.74
      overlap gradient:         0.51   0.51
      two electron gradient:  245.94 245.94
        contribution:         240.66 240.66
          start thread:       240.63 240.64
          stop thread:          0.00   0.00
        setup:                  5.28   5.28
    vector:                   702.82 702.85
      density:                  0.05   0.04
      evals:                    0.18   0.19
      extrap:                   0.16   0.14
      fock:                   701.86 701.90
        accum:                  0.00   0.00
        ao_gmat:              699.05 699.07
          start thread:       699.05 699.06
          stop thread:          0.00   0.00
        init pmax:              0.00   0.01
        local data:             0.18   0.18
        setup:                  1.07   1.09
        sum:                    0.00   0.00
        symm:                   1.32   1.33
  input:                        0.74   0.76
    vector:                     0.02   0.02
      density:                  0.00   0.00
      evals:                    0.00   0.00
      extrap:                   0.00   0.00
      fock:                     0.01   0.01
        accum:                  0.00   0.00
        ao_gmat:                0.00   0.00
          start thread:         0.00   0.00
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.00   0.00
        setup:                  0.00   0.00
        sum:                    0.00   0.00
        symm:                   0.01   0.00

  End Time: Sun Jan  9 19:02:29 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfpc4c2v.qci0000644001335200001440000000340110250460717023044 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-4
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
c2v
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfsto2gc2v.in0000644001335200001440000000274510250460717023260 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-2G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfsto2gc2v.out0000644001335200001440000001766610250460721023464 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n94
  Start Time: Sun Jan  9 18:46:52 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-2g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):             4     0     2     1
        Maximum orthogonalization residual = 1.91102
        Minimum orthogonalization residual = 0.340124
        The number of electrons in the projected density = 9.96677

  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2oscfsto2gc2v
    restart_file  = basis1_h2oscfsto2gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 11458 bytes
  integral cache = 31988094 bytes
  nuclear repulsion energy =    9.2104861547

                   565 integrals
  iter     1 energy =  -72.7301881037 delta = 7.75340e-01
                   565 integrals
  iter     2 energy =  -72.7344500272 delta = 2.56800e-02
                   565 integrals
  iter     3 energy =  -72.7344834325 delta = 2.39741e-03
                   565 integrals
  iter     4 energy =  -72.7344874528 delta = 1.08535e-03
                   565 integrals
  iter     5 energy =  -72.7344879032 delta = 4.72685e-04
                   565 integrals
  iter     6 energy =  -72.7344879042 delta = 1.69262e-05
                   565 integrals
  iter     7 energy =  -72.7344879042 delta = 2.31203e-07

  HOMO is     1  B2 =  -0.349841
  LUMO is     4  A1 =   0.633229

  total scf energy =  -72.7344879042

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.1110498711
       2   H  -0.0267652424  -0.0000000000   0.0555249355
       3   H   0.0267652424  -0.0000000000   0.0555249355
Value of the MolecularEnergy:  -72.7344879042


  Gradient of the MolecularEnergy:
      1    0.0930017040
      2   -0.0085806010

  Function Parameters:
    value_accuracy    = 8.196569e-12 (1.000000e-08) (computed)
    gradient_accuracy = 8.196569e-10 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 7
    nshell = 4
    nprim  = 8
    name = "STO-2G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    O   -0.296295  3.715939  4.580356
      2    H    0.148147  0.851853
      3    H    0.148147  0.851853

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_h2oscfsto2gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.10 0.11
  NAO:                        0.00 0.00
  calc:                       0.02 0.02
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.01 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00
  input:                      0.08 0.08
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:52 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfsto2gc2v.qci0000644001335200001440000000326710250460721023421 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
STO-2G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfsto3gc2v.in0000644001335200001440000000274510250460721023254 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfsto3gc2v.out0000644001335200001440000001645010250460721023453 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n92
  Start Time: Sun Jan  9 18:46:23 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.91709
  Minimum orthogonalization residual = 0.341238
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2oscfsto3gc2v
    restart_file  = basis1_h2oscfsto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15938 bytes
  integral cache = 31983614 bytes
  nuclear repulsion energy =    9.2104861547

                   565 integrals
  iter     1 energy =  -74.9598807973 delta = 7.72721e-01
                   565 integrals
  iter     2 energy =  -74.9598807973 delta = 1.25464e-09

  HOMO is     1  B2 =  -0.387218
  LUMO is     4  A1 =   0.598273

  total scf energy =  -74.9598807973

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0816762303
       2   H  -0.0183726616  -0.0000000000   0.0408381152
       3   H   0.0183726616  -0.0000000000   0.0408381152
Value of the MolecularEnergy:  -74.9598807973


  Gradient of the MolecularEnergy:
      1    0.0681382735
      2   -0.0042872614

  Function Parameters:
    value_accuracy    = 3.101924e-10 (1.000000e-08) (computed)
    gradient_accuracy = 3.101924e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 7
    nshell = 4
    nprim  = 12
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    O   -0.408562  3.728182  4.680380
      2    H    0.204281  0.795719
      3    H    0.204281  0.795719

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_h2oscfsto3gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.09 0.11
  NAO:                        0.00 0.00
  calc:                       0.02 0.02
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00
  input:                      0.07 0.08
    vector:                   0.03 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:23 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfsto3gc2v.qci0000644001335200001440000000326710250460722023423 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
STO-3G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfsto3gsc2v.in0000644001335200001440000000274610250460722023441 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfsto3gsc2v.out0000644001335200001440000001645510250460722023644 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n97
  Start Time: Sun Jan  9 18:46:37 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-3gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.91709
  Minimum orthogonalization residual = 0.341238
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2oscfsto3gsc2v
    restart_file  = basis1_h2oscfsto3gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15938 bytes
  integral cache = 31983614 bytes
  nuclear repulsion energy =    9.2104861547

                   565 integrals
  iter     1 energy =  -74.9598807973 delta = 7.72721e-01
                   565 integrals
  iter     2 energy =  -74.9598807973 delta = 1.25464e-09

  HOMO is     1  B2 =  -0.387218
  LUMO is     4  A1 =   0.598273

  total scf energy =  -74.9598807973

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0816762303
       2   H  -0.0183726616  -0.0000000000   0.0408381152
       3   H   0.0183726616  -0.0000000000   0.0408381152
Value of the MolecularEnergy:  -74.9598807973


  Gradient of the MolecularEnergy:
      1    0.0681382735
      2   -0.0042872614

  Function Parameters:
    value_accuracy    = 3.101924e-10 (1.000000e-08) (computed)
    gradient_accuracy = 3.101924e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 7
    nshell = 4
    nprim  = 12
    name = "STO-3G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    O   -0.408562  3.728182  4.680380
      2    H    0.204281  0.795719
      3    H    0.204281  0.795719

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_h2oscfsto3gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.09 0.10
  NAO:                        0.00 0.00
  calc:                       0.02 0.02
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.07 0.08
    vector:                   0.03 0.02
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:37 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfsto3gsc2v.qci0000644001335200001440000000327010250460722023600 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
STO-3G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfsto6gc2v.in0000644001335200001440000000274510250460722023260 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-6G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfsto6gc2v.out0000644001335200001440000001766710250460722023472 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n98
  Start Time: Sun Jan  9 18:47:27 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-6g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):             4     0     2     1
        Maximum orthogonalization residual = 1.91853
        Minimum orthogonalization residual = 0.340831
        The number of electrons in the projected density = 9.99649

  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2oscfsto6gc2v
    restart_file  = basis1_h2oscfsto6gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 40130 bytes
  integral cache = 31959422 bytes
  nuclear repulsion energy =    9.2104861547

                   565 integrals
  iter     1 energy =  -75.6754906281 delta = 7.72409e-01
                   565 integrals
  iter     2 energy =  -75.6756610481 delta = 3.30118e-03
                   565 integrals
  iter     3 energy =  -75.6756615659 delta = 3.14171e-04
                   565 integrals
  iter     4 energy =  -75.6756615855 delta = 6.11303e-05
                   565 integrals
  iter     5 energy =  -75.6756615896 delta = 4.41182e-05
                   565 integrals
  iter     6 energy =  -75.6756615896 delta = 3.87976e-06
                   565 integrals
  iter     7 energy =  -75.6756615896 delta = 1.11818e-08

  HOMO is     1  B2 =  -0.393451
  LUMO is     4  A1 =   0.590230

  total scf energy =  -75.6756615896

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0762831132
       2   H  -0.0145476132  -0.0000000000   0.0381415566
       3   H   0.0145476132  -0.0000000000   0.0381415566
Value of the MolecularEnergy:  -75.6756615896


  Gradient of the MolecularEnergy:
      1    0.0631145159
      2    0.0000216488

  Function Parameters:
    value_accuracy    = 2.655467e-13 (1.000000e-08) (computed)
    gradient_accuracy = 2.655467e-11 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 7
    nshell = 4
    nprim  = 24
    name = "STO-6G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    O   -0.424814  3.732643  4.692171
      2    H    0.212407  0.787593
      3    H    0.212407  0.787593

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_h2oscfsto6gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.25 0.27
  NAO:                        0.00 0.00
  calc:                       0.16 0.16
    compute gradient:         0.09 0.09
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.08 0.08
        contribution:         0.03 0.03
          start thread:       0.03 0.03
          stop thread:        0.00 0.00
        setup:                0.05 0.05
    vector:                   0.06 0.06
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.05 0.05
        accum:                0.00 0.00
        ao_gmat:              0.05 0.04
          start thread:       0.05 0.04
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.09 0.11
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:27 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2oscfsto6gc2v.qci0000644001335200001440000000326710250460722023426 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
STO-6G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf321gd2h.in0000644001335200001440000000263410250460722022473 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.000000000000     0.000000000000    -0.370000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf321gd2h.out0000644001335200001440000001602710250460722022675 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n94
  Start Time: Sun Jan  9 18:46:53 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1.65987
      Minimum orthogonalization residual = 0.340127
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 2

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 2107 bytes
      integral cache = 31997845 bytes
      nuclear repulsion energy =    0.7151043905

                         4 integrals
      iter     1 energy =   -1.1167593102 delta = 6.95656e-01
                         4 integrals
      iter     2 energy =   -1.1167593102 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.578554
      LUMO is     1 B1u =   0.671144

      total scf energy =   -1.1167593102

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             2     0     0     0     0     2     0     0
        Maximum orthogonalization residual = 2.76708
        Minimum orthogonalization residual = 0.107917
        The number of electrons in the projected density = 1.99931

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 4

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2scf321gd2h
    restart_file  = basis1_h2scf321gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 2130 bytes
  integral cache = 31997710 bytes
  nuclear repulsion energy =    0.7151043905

                    31 integrals
  iter     1 energy =   -1.1201039714 delta = 2.01331e-01
                    31 integrals
  iter     2 energy =   -1.1228805039 delta = 2.22758e-02
                    31 integrals
  iter     3 energy =   -1.1229402571 delta = 3.74713e-03
                    31 integrals
  iter     4 energy =   -1.1229402572 delta = 5.94563e-06

  HOMO is     1  Ag =  -0.592638
  LUMO is     1 B1u =   0.264187

  total scf energy =   -1.1229402572

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0039808503
       2   H   0.0000000000   0.0000000000  -0.0039808503
Value of the MolecularEnergy:   -1.1229402572


  Gradient of the MolecularEnergy:
      1    0.0039808503

  Function Parameters:
    value_accuracy    = 3.205665e-10 (1.000000e-08) (computed)
    gradient_accuracy = 3.205665e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.0000000000     0.0000000000    -0.3700000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783

    Bonds:
      STRE       s1     0.74000    1    2         H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 4
    nshell = 4
    nprim  = 6
    name = "3-21G"
  Natural Population Analysis:
     n   atom    charge     ne(S) 
      1    H    0.000000  1.000000
      2    H    0.000000  1.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_h2scf321gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.09 0.09
  NAO:                        0.01 0.00
  calc:                       0.01 0.01
    compute gradient:         0.00 0.00
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00
  input:                      0.07 0.07
    vector:                   0.00 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:53 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf321gd2h.qci0000644001335200001440000000322310250460722022634 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
3-21G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H 0 0  0.37
  H 0 0 -0.37

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf321gsd2h.in0000644001335200001440000000263510250460722022657 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.000000000000     0.000000000000    -0.370000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf321gsd2h.out0000644001335200001440000001603410250460722023056 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n84
  Start Time: Sun Jan  9 18:46:51 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1.65987
      Minimum orthogonalization residual = 0.340127
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 2

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 2107 bytes
      integral cache = 31997845 bytes
      nuclear repulsion energy =    0.7151043905

                         4 integrals
      iter     1 energy =   -1.1167593102 delta = 6.95656e-01
                         4 integrals
      iter     2 energy =   -1.1167593102 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.578554
      LUMO is     1 B1u =   0.671144

      total scf energy =   -1.1167593102

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             2     0     0     0     0     2     0     0
        Maximum orthogonalization residual = 2.76708
        Minimum orthogonalization residual = 0.107917
        The number of electrons in the projected density = 1.99931

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 4

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2scf321gsd2h
    restart_file  = basis1_h2scf321gsd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 2130 bytes
  integral cache = 31997710 bytes
  nuclear repulsion energy =    0.7151043905

                    31 integrals
  iter     1 energy =   -1.1201039714 delta = 2.01331e-01
                    31 integrals
  iter     2 energy =   -1.1228805039 delta = 2.22758e-02
                    31 integrals
  iter     3 energy =   -1.1229402571 delta = 3.74713e-03
                    31 integrals
  iter     4 energy =   -1.1229402572 delta = 5.94563e-06

  HOMO is     1  Ag =  -0.592638
  LUMO is     1 B1u =   0.264187

  total scf energy =   -1.1229402572

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0039808503
       2   H   0.0000000000   0.0000000000  -0.0039808503
Value of the MolecularEnergy:   -1.1229402572


  Gradient of the MolecularEnergy:
      1    0.0039808503

  Function Parameters:
    value_accuracy    = 3.205665e-10 (1.000000e-08) (computed)
    gradient_accuracy = 3.205665e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.0000000000     0.0000000000    -0.3700000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783

    Bonds:
      STRE       s1     0.74000    1    2         H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 4
    nshell = 4
    nprim  = 6
    name = "3-21G*"
  Natural Population Analysis:
     n   atom    charge     ne(S) 
      1    H    0.000000  1.000000
      2    H    0.000000  1.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_h2scf321gsd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.07 0.08
  NAO:                        0.00 0.00
  calc:                       0.02 0.01
    compute gradient:         0.00 0.00
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.05 0.06
    vector:                   0.01 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:51 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf321gsd2h.qci0000644001335200001440000000322410250460722023020 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
3-21G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H 0 0  0.37
  H 0 0 -0.37

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf321ppgd2h.in0000644001335200001440000000263610250460722023035 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.000000000000     0.000000000000    -0.370000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21++G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf321ppgd2h.out0000644001335200001440000001632710250460722023240 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n92
  Start Time: Sun Jan  9 18:46:24 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21PPg.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1.65987
      Minimum orthogonalization residual = 0.340127
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 2

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 2107 bytes
      integral cache = 31997845 bytes
      nuclear repulsion energy =    0.7151043905

                         4 integrals
      iter     1 energy =   -1.1167593102 delta = 6.95656e-01
                         4 integrals
      iter     2 energy =   -1.1167593102 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.578554
      LUMO is     1 B1u =   0.671144

      total scf energy =   -1.1167593102

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             3     0     0     0     0     3     0     0
        Maximum orthogonalization residual = 3.6996
        Minimum orthogonalization residual = 0.0232002
        The number of electrons in the projected density = 1.99931

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 6

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2scf321ppgd2h
    restart_file  = basis1_h2scf321ppgd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3725 bytes
  integral cache = 31995939 bytes
  nuclear repulsion energy =    0.7151043905

                   119 integrals
  iter     1 energy =   -1.1200976109 delta = 1.39125e-01
                   123 integrals
  iter     2 energy =   -1.1233347390 delta = 1.30478e-02
                   123 integrals
  iter     3 energy =   -1.1234496473 delta = 2.33793e-03
                   123 integrals
  iter     4 energy =   -1.1234514653 delta = 4.11781e-04
                   123 integrals
  iter     5 energy =   -1.1234514673 delta = 1.43808e-05
                   123 integrals
  iter     6 energy =   -1.1234514673 delta = 3.35156e-09

  HOMO is     1  Ag =  -0.595078
  LUMO is     1 B1u =   0.075368

  total scf energy =   -1.1234514673

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0027440159
       2   H   0.0000000000   0.0000000000  -0.0027440159
Value of the MolecularEnergy:   -1.1234514673


  Gradient of the MolecularEnergy:
      1    0.0027440159

  Function Parameters:
    value_accuracy    = 5.000747e-12 (1.000000e-08) (computed)
    gradient_accuracy = 5.000747e-10 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.0000000000     0.0000000000    -0.3700000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783

    Bonds:
      STRE       s1     0.74000    1    2         H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 6
    nshell = 6
    nprim  = 8
    name = "3-21++G"
  Natural Population Analysis:
     n   atom    charge     ne(S) 
      1    H    0.000000  1.000000
      2    H    0.000000  1.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_h2scf321ppgd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.09 0.09
  NAO:                        0.01 0.01
  calc:                       0.02 0.02
    compute gradient:         0.00 0.00
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.06 0.06
    vector:                   0.00 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:24 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf321ppgd2h.qci0000644001335200001440000000322510250460722023176 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
3-21++G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H 0 0  0.37
  H 0 0 -0.37

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf321ppgsd2h.in0000644001335200001440000000263710250460722023221 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.000000000000     0.000000000000    -0.370000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21++G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf321ppgsd2h.out0000644001335200001440000001633410250460722023421 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n97
  Start Time: Sun Jan  9 18:46:38 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21PPgS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1.65987
      Minimum orthogonalization residual = 0.340127
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 2

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 2107 bytes
      integral cache = 31997845 bytes
      nuclear repulsion energy =    0.7151043905

                         4 integrals
      iter     1 energy =   -1.1167593102 delta = 6.95656e-01
                         4 integrals
      iter     2 energy =   -1.1167593102 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.578554
      LUMO is     1 B1u =   0.671144

      total scf energy =   -1.1167593102

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             3     0     0     0     0     3     0     0
        Maximum orthogonalization residual = 3.6996
        Minimum orthogonalization residual = 0.0232002
        The number of electrons in the projected density = 1.99931

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 6

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2scf321ppgsd2h
    restart_file  = basis1_h2scf321ppgsd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3725 bytes
  integral cache = 31995939 bytes
  nuclear repulsion energy =    0.7151043905

                   119 integrals
  iter     1 energy =   -1.1200976109 delta = 1.39125e-01
                   123 integrals
  iter     2 energy =   -1.1233347390 delta = 1.30478e-02
                   123 integrals
  iter     3 energy =   -1.1234496473 delta = 2.33793e-03
                   123 integrals
  iter     4 energy =   -1.1234514653 delta = 4.11781e-04
                   123 integrals
  iter     5 energy =   -1.1234514673 delta = 1.43808e-05
                   123 integrals
  iter     6 energy =   -1.1234514673 delta = 3.35156e-09

  HOMO is     1  Ag =  -0.595078
  LUMO is     1 B1u =   0.075368

  total scf energy =   -1.1234514673

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0027440159
       2   H   0.0000000000   0.0000000000  -0.0027440159
Value of the MolecularEnergy:   -1.1234514673


  Gradient of the MolecularEnergy:
      1    0.0027440159

  Function Parameters:
    value_accuracy    = 5.000747e-12 (1.000000e-08) (computed)
    gradient_accuracy = 5.000747e-10 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.0000000000     0.0000000000    -0.3700000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783

    Bonds:
      STRE       s1     0.74000    1    2         H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 6
    nshell = 6
    nprim  = 8
    name = "3-21++G*"
  Natural Population Analysis:
     n   atom    charge     ne(S) 
      1    H    0.000000  1.000000
      2    H    0.000000  1.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_h2scf321ppgsd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.09 0.09
  NAO:                        0.00 0.01
  calc:                       0.03 0.02
    compute gradient:         0.01 0.00
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.06 0.06
    vector:                   0.01 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:46:38 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf321ppgsd2h.qci0000644001335200001440000000322610250460722023362 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
3-21++G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H 0 0  0.37
  H 0 0 -0.37

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf431gd2h.in0000644001335200001440000000263410250460722022475 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.000000000000     0.000000000000    -0.370000000000 ]
  }
)
% basis set specification
basis: (
  name = "4-31G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf431gd2h.out0000644001335200001440000001602610250460722022676 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n99
  Start Time: Sun Jan  9 18:46:48 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/4-31g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1.65987
      Minimum orthogonalization residual = 0.340127
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 2

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 2107 bytes
      integral cache = 31997845 bytes
      nuclear repulsion energy =    0.7151043905

                         4 integrals
      iter     1 energy =   -1.1167593102 delta = 6.95656e-01
                         4 integrals
      iter     2 energy =   -1.1167593102 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.578554
      LUMO is     1 B1u =   0.671144

      total scf energy =   -1.1167593102

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             2     0     0     0     0     2     0     0
        Maximum orthogonalization residual = 2.83897
        Minimum orthogonalization residual = 0.096229
        The number of electrons in the projected density = 1.9994

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 4

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2scf431gd2h
    restart_file  = basis1_h2scf431gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3698 bytes
  integral cache = 31996142 bytes
  nuclear repulsion energy =    0.7151043905

                    31 integrals
  iter     1 energy =   -1.1233355588 delta = 2.09095e-01
                    31 integrals
  iter     2 energy =   -1.1266776561 delta = 2.60730e-02
                    31 integrals
  iter     3 energy =   -1.1267553166 delta = 4.55836e-03
                    31 integrals
  iter     4 energy =   -1.1267553169 delta = 9.85737e-06

  HOMO is     1  Ag =  -0.595817
  LUMO is     1 B1u =   0.238473

  total scf energy =   -1.1267553169

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0075613231
       2   H   0.0000000000   0.0000000000  -0.0075613231
Value of the MolecularEnergy:   -1.1267553169


  Gradient of the MolecularEnergy:
      1    0.0075613231

  Function Parameters:
    value_accuracy    = 7.763276e-10 (1.000000e-08) (computed)
    gradient_accuracy = 7.763276e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.0000000000     0.0000000000    -0.3700000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783

    Bonds:
      STRE       s1     0.74000    1    2         H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 4
    nshell = 4
    nprim  = 8
    name = "4-31G"
  Natural Population Analysis:
     n   atom    charge     ne(S) 
      1    H    0.000000  1.000000
      2    H    0.000000  1.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_h2scf431gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.08 0.08
  NAO:                        0.00 0.00
  calc:                       0.02 0.01
    compute gradient:         0.00 0.00
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.06 0.07
    vector:                   0.01 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:48 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf431gd2h.qci0000644001335200001440000000322310250460722022636 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
4-31G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H 0 0  0.37
  H 0 0 -0.37

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf6311gd2h.in0000644001335200001440000000263510250460722022561 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.000000000000     0.000000000000    -0.370000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf6311gd2h.out0000644001335200001440000001617110250460722022762 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n98
  Start Time: Sun Jan  9 18:47:29 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1.65987
      Minimum orthogonalization residual = 0.340127
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 2

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 2107 bytes
      integral cache = 31997845 bytes
      nuclear repulsion energy =    0.7151043905

                         4 integrals
      iter     1 energy =   -1.1167593102 delta = 6.95656e-01
                         4 integrals
      iter     2 energy =   -1.1167593102 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.578554
      LUMO is     1 B1u =   0.671144

      total scf energy =   -1.1167593102

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             3     0     0     0     0     3     0     0
        Maximum orthogonalization residual = 3.90836
        Minimum orthogonalization residual = 0.0317427
        The number of electrons in the projected density = 1.99921

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 6

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2scf6311gd2h
    restart_file  = basis1_h2scf6311gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 5741 bytes
  integral cache = 31993923 bytes
  nuclear repulsion energy =    0.7151043905

                   123 integrals
  iter     1 energy =   -1.1254998464 delta = 1.12849e-01
                   123 integrals
  iter     2 energy =   -1.1278873177 delta = 1.10563e-02
                   123 integrals
  iter     3 energy =   -1.1279847181 delta = 2.96261e-03
                   123 integrals
  iter     4 energy =   -1.1279883502 delta = 8.10700e-04
                   123 integrals
  iter     5 energy =   -1.1279883503 delta = 2.27680e-06

  HOMO is     1  Ag =  -0.595933
  LUMO is     1 B1u =   0.168813

  total scf energy =   -1.1279883503

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0061878758
       2   H   0.0000000000   0.0000000000  -0.0061878758
Value of the MolecularEnergy:   -1.1279883503


  Gradient of the MolecularEnergy:
      1    0.0061878758

  Function Parameters:
    value_accuracy    = 1.215621e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.215621e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.0000000000     0.0000000000    -0.3700000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783

    Bonds:
      STRE       s1     0.74000    1    2         H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 6
    nshell = 6
    nprim  = 10
    name = "6-311G"
  Natural Population Analysis:
     n   atom    charge     ne(S) 
      1    H   -0.000000  1.000000
      2    H   -0.000000  1.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_h2scf6311gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.09 0.10
  NAO:                        0.00 0.01
  calc:                       0.02 0.02
    compute gradient:         0.01 0.00
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.01 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00
  input:                      0.07 0.07
    vector:                   0.00 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:29 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf6311gd2h.qci0000644001335200001440000000322410250460722022722 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-311G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H 0 0  0.37
  H 0 0 -0.37

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf6311gsd2h.in0000644001335200001440000000263610250460722022745 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.000000000000     0.000000000000    -0.370000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf6311gsd2h.out0000644001335200001440000001617610250460722023152 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n84
  Start Time: Sun Jan  9 18:46:53 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1.65987
      Minimum orthogonalization residual = 0.340127
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 2

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 2107 bytes
      integral cache = 31997845 bytes
      nuclear repulsion energy =    0.7151043905

                         4 integrals
      iter     1 energy =   -1.1167593102 delta = 6.95656e-01
                         4 integrals
      iter     2 energy =   -1.1167593102 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.578554
      LUMO is     1 B1u =   0.671144

      total scf energy =   -1.1167593102

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             3     0     0     0     0     3     0     0
        Maximum orthogonalization residual = 3.90836
        Minimum orthogonalization residual = 0.0317427
        The number of electrons in the projected density = 1.99921

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 6

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2scf6311gsd2h
    restart_file  = basis1_h2scf6311gsd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 5741 bytes
  integral cache = 31993923 bytes
  nuclear repulsion energy =    0.7151043905

                   123 integrals
  iter     1 energy =   -1.1254998464 delta = 1.12849e-01
                   123 integrals
  iter     2 energy =   -1.1278873177 delta = 1.10563e-02
                   123 integrals
  iter     3 energy =   -1.1279847181 delta = 2.96261e-03
                   123 integrals
  iter     4 energy =   -1.1279883502 delta = 8.10700e-04
                   123 integrals
  iter     5 energy =   -1.1279883503 delta = 2.27680e-06

  HOMO is     1  Ag =  -0.595933
  LUMO is     1 B1u =   0.168813

  total scf energy =   -1.1279883503

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0061878758
       2   H   0.0000000000   0.0000000000  -0.0061878758
Value of the MolecularEnergy:   -1.1279883503


  Gradient of the MolecularEnergy:
      1    0.0061878758

  Function Parameters:
    value_accuracy    = 1.215621e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.215621e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.0000000000     0.0000000000    -0.3700000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783

    Bonds:
      STRE       s1     0.74000    1    2         H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 6
    nshell = 6
    nprim  = 10
    name = "6-311G*"
  Natural Population Analysis:
     n   atom    charge     ne(S) 
      1    H   -0.000000  1.000000
      2    H   -0.000000  1.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_h2scf6311gsd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.10 0.12
  NAO:                        0.01 0.01
  calc:                       0.02 0.02
    compute gradient:         0.00 0.00
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.07 0.09
    vector:                   0.01 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:53 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf6311gsd2h.qci0000644001335200001440000000322510250460722023106 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-311G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H 0 0  0.37
  H 0 0 -0.37

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf6311gssd2h.in0000644001335200001440000000263710250460722023131 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.000000000000     0.000000000000    -0.370000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf6311gssd2h.out0000644001335200001440000001637710250460722023340 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n92
  Start Time: Sun Jan  9 18:46:26 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311gSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1.65987
      Minimum orthogonalization residual = 0.340127
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 2

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 2107 bytes
      integral cache = 31997845 bytes
      nuclear repulsion energy =    0.7151043905

                         4 integrals
      iter     1 energy =   -1.1167593102 delta = 6.95656e-01
                         4 integrals
      iter     2 energy =   -1.1167593102 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.578554
      LUMO is     1 B1u =   0.671144

      total scf energy =   -1.1167593102

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             4     0     1     1     0     4     1     1
        Maximum orthogonalization residual = 4.03606
        Minimum orthogonalization residual = 0.0164059
        The number of electrons in the projected density = 1.99921

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 12

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2scf6311gssd2h
    restart_file  = basis1_h2scf6311gssd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 12964 bytes
  integral cache = 31985788 bytes
  nuclear repulsion energy =    0.7151043905

                  1608 integrals
  iter     1 energy =   -1.1254408545 delta = 5.85643e-02
                  1986 integrals
  iter     2 energy =   -1.1322186333 delta = 8.40009e-03
                  1986 integrals
  iter     3 energy =   -1.1324736569 delta = 2.34126e-03
                  1986 integrals
  iter     4 energy =   -1.1324763697 delta = 3.71255e-04
                  1986 integrals
  iter     5 energy =   -1.1324763704 delta = 3.83046e-06
                  1986 integrals
  iter     6 energy =   -1.1324763704 delta = 3.09482e-07

  HOMO is     1  Ag =  -0.594714
  LUMO is     1 B1u =   0.166391

  total scf energy =   -1.1324763704

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0033892847
       2   H   0.0000000000   0.0000000000  -0.0033892847
Value of the MolecularEnergy:   -1.1324763704


  Gradient of the MolecularEnergy:
      1    0.0033892847

  Function Parameters:
    value_accuracy    = 9.898603e-10 (1.000000e-08) (computed)
    gradient_accuracy = 9.898603e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.0000000000     0.0000000000    -0.3700000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783

    Bonds:
      STRE       s1     0.74000    1    2         H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 12
    nshell = 8
    nprim  = 12
    name = "6-311G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.000000  0.998436  0.001564
      2    H    0.000000  0.998436  0.001564

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_h2scf6311gssd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.13 0.13
  NAO:                        0.01 0.01
  calc:                       0.05 0.05
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.00
        contribution:         0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.04 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.03 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.07 0.08
    vector:                   0.01 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:26 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf6311gssd2h.qci0000644001335200001440000000322610250460722023272 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-311G**
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H 0 0  0.37
  H 0 0 -0.37

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf6311ppgssd2h.in0000644001335200001440000000264110250460722023464 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.000000000000     0.000000000000    -0.370000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf6311ppgssd2h.out0000644001335200001440000001654610250460722023676 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n97
  Start Time: Sun Jan  9 18:46:40 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311PPgSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1.65987
      Minimum orthogonalization residual = 0.340127
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 2

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 2107 bytes
      integral cache = 31997845 bytes
      nuclear repulsion energy =    0.7151043905

                         4 integrals
      iter     1 energy =   -1.1167593102 delta = 6.95656e-01
                         4 integrals
      iter     2 energy =   -1.1167593102 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.578554
      LUMO is     1 B1u =   0.671144

      total scf energy =   -1.1167593102

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             5     0     1     1     0     5     1     1
        Maximum orthogonalization residual = 5.01959
        Minimum orthogonalization residual = 0.00674002
        The number of electrons in the projected density = 1.99951

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 14

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2scf6311ppgssd2h
    restart_file  = basis1_h2scf6311ppgssd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15911 bytes
  integral cache = 31982409 bytes
  nuclear repulsion energy =    0.7151043905

                  2983 integrals
  iter     1 energy =   -1.1255009880 delta = 4.92922e-02
                  3334 integrals
  iter     2 energy =   -1.1322399483 delta = 5.76710e-03
                  3334 integrals
  iter     3 energy =   -1.1324879218 delta = 1.44329e-03
                  3334 integrals
  iter     4 energy =   -1.1324923271 delta = 2.58684e-04
                  3334 integrals
  iter     5 energy =   -1.1324923380 delta = 1.12398e-05
                  3334 integrals
  iter     6 energy =   -1.1324923383 delta = 2.57327e-06
                  3334 integrals
  iter     7 energy =   -1.1324923383 delta = 3.84450e-08

  HOMO is     1  Ag =  -0.594652
  LUMO is     1 B1u =   0.071357

  total scf energy =   -1.1324923383

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0034527082
       2   H   0.0000000000   0.0000000000  -0.0034527082
Value of the MolecularEnergy:   -1.1324923383


  Gradient of the MolecularEnergy:
      1    0.0034527082

  Function Parameters:
    value_accuracy    = 5.964398e-10 (1.000000e-08) (computed)
    gradient_accuracy = 5.964398e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.0000000000     0.0000000000    -0.3700000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783

    Bonds:
      STRE       s1     0.74000    1    2         H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 14
    nshell = 10
    nprim  = 14
    name = "6-311++G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H   -0.000000  0.998459  0.001541
      2    H    0.000000  0.998459  0.001541

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_h2scf6311ppgssd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.14 0.15
  NAO:                        0.01 0.01
  calc:                       0.07 0.07
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.05 0.05
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.05 0.03
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01
  input:                      0.06 0.07
    vector:                   0.01 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:40 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf6311ppgssd2h.qci0000644001335200001440000000323010250460722023625 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-311++G**
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H 0 0  0.37
  H 0 0 -0.37

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf631gd2h.in0000644001335200001440000000263410250460722022477 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.000000000000     0.000000000000    -0.370000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf631gd2h.out0000644001335200001440000001602710250460722022701 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n101
  Start Time: Sun Jan  9 18:46:41 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1.65987
      Minimum orthogonalization residual = 0.340127
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 2

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 2107 bytes
      integral cache = 31997845 bytes
      nuclear repulsion energy =    0.7151043905

                         4 integrals
      iter     1 energy =   -1.1167593102 delta = 6.95656e-01
                         4 integrals
      iter     2 energy =   -1.1167593102 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.578554
      LUMO is     1 B1u =   0.671144

      total scf energy =   -1.1167593102

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             2     0     0     0     0     2     0     0
        Maximum orthogonalization residual = 2.83897
        Minimum orthogonalization residual = 0.096229
        The number of electrons in the projected density = 1.9994

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 4

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2scf631gd2h
    restart_file  = basis1_h2scf631gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3698 bytes
  integral cache = 31996142 bytes
  nuclear repulsion energy =    0.7151043905

                    31 integrals
  iter     1 energy =   -1.1233355606 delta = 2.09095e-01
                    31 integrals
  iter     2 energy =   -1.1266776571 delta = 2.60730e-02
                    31 integrals
  iter     3 energy =   -1.1267553176 delta = 4.55836e-03
                    31 integrals
  iter     4 energy =   -1.1267553180 delta = 9.85737e-06

  HOMO is     1  Ag =  -0.595817
  LUMO is     1 B1u =   0.238473

  total scf energy =   -1.1267553180

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0075613228
       2   H   0.0000000000   0.0000000000  -0.0075613228
Value of the MolecularEnergy:   -1.1267553180


  Gradient of the MolecularEnergy:
      1    0.0075613228

  Function Parameters:
    value_accuracy    = 7.763273e-10 (1.000000e-08) (computed)
    gradient_accuracy = 7.763273e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.0000000000     0.0000000000    -0.3700000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783

    Bonds:
      STRE       s1     0.74000    1    2         H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 4
    nshell = 4
    nprim  = 8
    name = "6-31G"
  Natural Population Analysis:
     n   atom    charge     ne(S) 
      1    H    0.000000  1.000000
      2    H   -0.000000  1.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_h2scf631gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.08 0.12
  NAO:                        0.00 0.00
  calc:                       0.02 0.02
    compute gradient:         0.01 0.00
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.00
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.06 0.10
    vector:                   0.01 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:41 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf631gd2h.qci0000644001335200001440000000322310250460722022640 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H 0 0  0.37
  H 0 0 -0.37

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf631gsd2h.in0000644001335200001440000000263510250460722022663 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.000000000000     0.000000000000    -0.370000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf631gsd2h.out0000644001335200001440000001603310250460722023061 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n99
  Start Time: Sun Jan  9 18:46:50 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1.65987
      Minimum orthogonalization residual = 0.340127
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 2

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 2107 bytes
      integral cache = 31997845 bytes
      nuclear repulsion energy =    0.7151043905

                         4 integrals
      iter     1 energy =   -1.1167593102 delta = 6.95656e-01
                         4 integrals
      iter     2 energy =   -1.1167593102 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.578554
      LUMO is     1 B1u =   0.671144

      total scf energy =   -1.1167593102

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             2     0     0     0     0     2     0     0
        Maximum orthogonalization residual = 2.83897
        Minimum orthogonalization residual = 0.096229
        The number of electrons in the projected density = 1.9994

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 4

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2scf631gsd2h
    restart_file  = basis1_h2scf631gsd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3698 bytes
  integral cache = 31996142 bytes
  nuclear repulsion energy =    0.7151043905

                    31 integrals
  iter     1 energy =   -1.1233355606 delta = 2.09095e-01
                    31 integrals
  iter     2 energy =   -1.1266776571 delta = 2.60730e-02
                    31 integrals
  iter     3 energy =   -1.1267553176 delta = 4.55836e-03
                    31 integrals
  iter     4 energy =   -1.1267553180 delta = 9.85737e-06

  HOMO is     1  Ag =  -0.595817
  LUMO is     1 B1u =   0.238473

  total scf energy =   -1.1267553180

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0075613228
       2   H   0.0000000000   0.0000000000  -0.0075613228
Value of the MolecularEnergy:   -1.1267553180


  Gradient of the MolecularEnergy:
      1    0.0075613228

  Function Parameters:
    value_accuracy    = 7.763273e-10 (1.000000e-08) (computed)
    gradient_accuracy = 7.763273e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.0000000000     0.0000000000    -0.3700000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783

    Bonds:
      STRE       s1     0.74000    1    2         H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 4
    nshell = 4
    nprim  = 8
    name = "6-31G*"
  Natural Population Analysis:
     n   atom    charge     ne(S) 
      1    H    0.000000  1.000000
      2    H   -0.000000  1.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_h2scf631gsd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.08 0.09
  NAO:                        0.01 0.00
  calc:                       0.01 0.02
    compute gradient:         0.00 0.00
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.01 0.01
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.06 0.07
    vector:                   0.00 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:50 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf631gsd2h.qci0000644001335200001440000000322410250460722023024 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H 0 0  0.37
  H 0 0 -0.37

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf631gssd2h.in0000644001335200001440000000263610250460722023047 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.000000000000     0.000000000000    -0.370000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf631gssd2h.out0000644001335200001440000001623710250460722023252 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n95
  Start Time: Sun Jan  9 18:46:23 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1.65987
      Minimum orthogonalization residual = 0.340127
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 2

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 2107 bytes
      integral cache = 31997845 bytes
      nuclear repulsion energy =    0.7151043905

                         4 integrals
      iter     1 energy =   -1.1167593102 delta = 6.95656e-01
                         4 integrals
      iter     2 energy =   -1.1167593102 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.578554
      LUMO is     1 B1u =   0.671144

      total scf energy =   -1.1167593102

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             3     0     1     1     0     3     1     1
        Maximum orthogonalization residual = 2.95507
        Minimum orthogonalization residual = 0.0961761
        The number of electrons in the projected density = 1.99941

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 10

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2scf631gssd2h
    restart_file  = basis1_h2scf631gssd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 10469 bytes
  integral cache = 31988651 bytes
  nuclear repulsion energy =    0.7151043905

                   799 integrals
  iter     1 energy =   -1.1227574615 delta = 8.93138e-02
                  1123 integrals
  iter     2 energy =   -1.1310920695 delta = 1.42062e-02
                  1123 integrals
  iter     3 energy =   -1.1312938126 delta = 2.64820e-03
                  1123 integrals
  iter     4 energy =   -1.1312938540 delta = 4.09735e-05
                  1123 integrals
  iter     5 energy =   -1.1312938543 delta = 2.12714e-06

  HOMO is     1  Ag =  -0.594921
  LUMO is     1 B1u =   0.239537

  total scf energy =   -1.1312938543

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0056176792
       2   H   0.0000000000   0.0000000000  -0.0056176792
Value of the MolecularEnergy:   -1.1312938543


  Gradient of the MolecularEnergy:
      1    0.0056176792

  Function Parameters:
    value_accuracy    = 1.809343e-10 (1.000000e-08) (computed)
    gradient_accuracy = 1.809343e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.0000000000     0.0000000000    -0.3700000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783

    Bonds:
      STRE       s1     0.74000    1    2         H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 10
    nshell = 6
    nprim  = 10
    name = "6-31G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H   -0.000000  0.998977  0.001023
      2    H   -0.000000  0.998977  0.001023

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_h2scf631gssd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.11 0.12
  NAO:                        0.01 0.01
  calc:                       0.04 0.03
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.00
    vector:                   0.03 0.03
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.06 0.08
    vector:                   0.01 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:23 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf631gssd2h.qci0000644001335200001440000000322510250460722023210 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31G**
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H 0 0  0.37
  H 0 0 -0.37

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf631ppgd2h.in0000644001335200001440000000263610250460722023041 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.000000000000     0.000000000000    -0.370000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf631ppgd2h.out0000644001335200001440000001633210250460722023240 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n100
  Start Time: Sun Jan  9 18:46:52 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPg.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1.65987
      Minimum orthogonalization residual = 0.340127
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 2

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 2107 bytes
      integral cache = 31997845 bytes
      nuclear repulsion energy =    0.7151043905

                         4 integrals
      iter     1 energy =   -1.1167593102 delta = 6.95656e-01
                         4 integrals
      iter     2 energy =   -1.1167593102 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.578554
      LUMO is     1 B1u =   0.671144

      total scf energy =   -1.1167593102

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             3     0     0     0     0     3     0     0
        Maximum orthogonalization residual = 3.83878
        Minimum orthogonalization residual = 0.0208227
        The number of electrons in the projected density = 1.99956

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 6

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2scf631ppgd2h
    restart_file  = basis1_h2scf631ppgd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 5741 bytes
  integral cache = 31993923 bytes
  nuclear repulsion energy =    0.7151043905

                   123 integrals
  iter     1 energy =   -1.1234821474 delta = 1.44772e-01
                   123 integrals
  iter     2 energy =   -1.1267393559 delta = 1.48027e-02
                   123 integrals
  iter     3 energy =   -1.1268542217 delta = 2.59966e-03
                   123 integrals
  iter     4 energy =   -1.1268557427 delta = 3.77168e-04
                   123 integrals
  iter     5 energy =   -1.1268557460 delta = 1.87148e-05
                   123 integrals
  iter     6 energy =   -1.1268557460 delta = 4.93226e-09

  HOMO is     1  Ag =  -0.596689
  LUMO is     1 B1u =   0.075270

  total scf energy =   -1.1268557460

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0073165867
       2   H   0.0000000000   0.0000000000  -0.0073165867
Value of the MolecularEnergy:   -1.1268557460


  Gradient of the MolecularEnergy:
      1    0.0073165867

  Function Parameters:
    value_accuracy    = 5.844705e-12 (1.000000e-08) (computed)
    gradient_accuracy = 5.844705e-10 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.0000000000     0.0000000000    -0.3700000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783

    Bonds:
      STRE       s1     0.74000    1    2         H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 6
    nshell = 6
    nprim  = 10
    name = "6-31++G"
  Natural Population Analysis:
     n   atom    charge     ne(S) 
      1    H   -0.000000  1.000000
      2    H   -0.000000  1.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_h2scf631ppgd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.10 0.10
  NAO:                        0.00 0.01
  calc:                       0.03 0.02
    compute gradient:         0.01 0.00
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.00
        contribution:         0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.07 0.07
    vector:                   0.01 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:52 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf631ppgd2h.qci0000644001335200001440000000322510250460722023202 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31++G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H 0 0  0.37
  H 0 0 -0.37

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf631ppgsd2h.in0000644001335200001440000000263710250460722023225 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.000000000000     0.000000000000    -0.370000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf631ppgsd2h.out0000644001335200001440000001633610250460722023427 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n94
  Start Time: Sun Jan  9 18:46:57 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPgS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1.65987
      Minimum orthogonalization residual = 0.340127
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 2

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 2107 bytes
      integral cache = 31997845 bytes
      nuclear repulsion energy =    0.7151043905

                         4 integrals
      iter     1 energy =   -1.1167593102 delta = 6.95656e-01
                         4 integrals
      iter     2 energy =   -1.1167593102 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.578554
      LUMO is     1 B1u =   0.671144

      total scf energy =   -1.1167593102

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             3     0     0     0     0     3     0     0
        Maximum orthogonalization residual = 3.83878
        Minimum orthogonalization residual = 0.0208227
        The number of electrons in the projected density = 1.99956

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 6

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2scf631ppgsd2h
    restart_file  = basis1_h2scf631ppgsd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 5741 bytes
  integral cache = 31993923 bytes
  nuclear repulsion energy =    0.7151043905

                   123 integrals
  iter     1 energy =   -1.1234821474 delta = 1.44772e-01
                   123 integrals
  iter     2 energy =   -1.1267393559 delta = 1.48027e-02
                   123 integrals
  iter     3 energy =   -1.1268542217 delta = 2.59966e-03
                   123 integrals
  iter     4 energy =   -1.1268557427 delta = 3.77168e-04
                   123 integrals
  iter     5 energy =   -1.1268557460 delta = 1.87148e-05
                   123 integrals
  iter     6 energy =   -1.1268557460 delta = 4.93226e-09

  HOMO is     1  Ag =  -0.596689
  LUMO is     1 B1u =   0.075270

  total scf energy =   -1.1268557460

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0073165867
       2   H   0.0000000000   0.0000000000  -0.0073165867
Value of the MolecularEnergy:   -1.1268557460


  Gradient of the MolecularEnergy:
      1    0.0073165867

  Function Parameters:
    value_accuracy    = 5.844705e-12 (1.000000e-08) (computed)
    gradient_accuracy = 5.844705e-10 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.0000000000     0.0000000000    -0.3700000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783

    Bonds:
      STRE       s1     0.74000    1    2         H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 6
    nshell = 6
    nprim  = 10
    name = "6-31++G*"
  Natural Population Analysis:
     n   atom    charge     ne(S) 
      1    H   -0.000000  1.000000
      2    H   -0.000000  1.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_h2scf631ppgsd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.10 0.10
  NAO:                        0.00 0.01
  calc:                       0.03 0.02
    compute gradient:         0.01 0.00
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.00
        contribution:         0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.07 0.07
    vector:                   0.00 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:57 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf631ppgsd2h.qci0000644001335200001440000000322610250460722023366 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31++G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H 0 0  0.37
  H 0 0 -0.37

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf631ppgssd2h.in0000644001335200001440000000264010250460722023402 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.000000000000     0.000000000000    -0.370000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf631ppgssd2h.out0000644001335200001440000001640410250460722023606 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n98
  Start Time: Sun Jan  9 18:47:31 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPgSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1.65987
      Minimum orthogonalization residual = 0.340127
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 2

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 2107 bytes
      integral cache = 31997845 bytes
      nuclear repulsion energy =    0.7151043905

                         4 integrals
      iter     1 energy =   -1.1167593102 delta = 6.95656e-01
                         4 integrals
      iter     2 energy =   -1.1167593102 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.578554
      LUMO is     1 B1u =   0.671144

      total scf energy =   -1.1167593102

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             4     0     1     1     0     4     1     1
        Maximum orthogonalization residual = 3.88283
        Minimum orthogonalization residual = 0.0206089
        The number of electrons in the projected density = 1.99957

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 12

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2scf631ppgssd2h
    restart_file  = basis1_h2scf631ppgssd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 12964 bytes
  integral cache = 31985788 bytes
  nuclear repulsion energy =    0.7151043905

                  1428 integrals
  iter     1 energy =   -1.1231026836 delta = 7.51996e-02
                  1986 integrals
  iter     2 energy =   -1.1311261805 delta = 1.04205e-02
                  1986 integrals
  iter     3 energy =   -1.1313658109 delta = 1.88609e-03
                  1986 integrals
  iter     4 energy =   -1.1313676592 delta = 1.82895e-04
                  1986 integrals
  iter     5 energy =   -1.1313677151 delta = 4.18613e-05
                  1986 integrals
  iter     6 energy =   -1.1313677151 delta = 7.17373e-07

  HOMO is     1  Ag =  -0.595682
  LUMO is     1 B1u =   0.074902

  total scf energy =   -1.1313677151

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0052791371
       2   H   0.0000000000   0.0000000000  -0.0052791371
Value of the MolecularEnergy:   -1.1313677151


  Gradient of the MolecularEnergy:
      1    0.0052791371

  Function Parameters:
    value_accuracy    = 1.543495e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.543495e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.0000000000     0.0000000000    -0.3700000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783

    Bonds:
      STRE       s1     0.74000    1    2         H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 12
    nshell = 8
    nprim  = 12
    name = "6-31++G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H   -0.000000  0.998893  0.001107
      2    H   -0.000000  0.998893  0.001107

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_h2scf631ppgssd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.13 0.16
  NAO:                        0.01 0.01
  calc:                       0.05 0.05
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.04 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.03 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.07 0.10
    vector:                   0.00 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:31 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scf631ppgssd2h.qci0000644001335200001440000000322710250460722023552 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31++G**
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H 0 0  0.37
  H 0 0 -0.37

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfaugccpv5zd2h.in0000644001335200001440000000264210250460722023725 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.000000000000     0.000000000000    -0.370000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pV5Z"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfaugccpv5zd2h.out0000644001335200001440000001716010250460722024127 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n102
  Start Time: Sun Jan  9 18:46:46 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pv5z.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1.65987
      Minimum orthogonalization residual = 0.340127
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 2

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 2107 bytes
      integral cache = 31997845 bytes
      nuclear repulsion energy =    0.7151043905

                         4 integrals
      iter     1 energy =   -1.1167593102 delta = 6.95656e-01
                         4 integrals
      iter     2 energy =   -1.1167593102 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.578554
      LUMO is     1 B1u =   0.671144

      total scf energy =   -1.1167593102

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):            31    11    19    19    11    31    19    19
        Maximum orthogonalization residual = 6.63706
        Minimum orthogonalization residual = 5.57489e-06
        The number of electrons in the projected density = 1.99969

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 160

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2scfaugccpv5zd2h
    restart_file  = basis1_h2scfaugccpv5zd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3263804 bytes
  integral cache = 28530116 bytes
  nuclear repulsion energy =    0.7151043905

              44232136 integrals
  iter     1 energy =   -1.1254050851 delta = 3.23451e-03
              44233018 integrals
  iter     2 energy =   -1.1333289735 delta = 5.27155e-04
              44233018 integrals
  iter     3 energy =   -1.1336072054 delta = 1.17784e-04
              44233018 integrals
  iter     4 energy =   -1.1336183432 delta = 2.78663e-05
              44233018 integrals
  iter     5 energy =   -1.1336187746 delta = 7.14224e-06
              44233018 integrals
  iter     6 energy =   -1.1336187751 delta = 5.02574e-07
              44233018 integrals
  iter     7 energy =   -1.1336187751 delta = 2.41691e-08

  HOMO is     1  Ag =  -0.594914
  LUMO is     2  Ag =   0.038624

  total scf energy =   -1.1336187751

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0047586011
       2   H   0.0000000000   0.0000000000  -0.0047586011
Value of the MolecularEnergy:   -1.1336187751


  Gradient of the MolecularEnergy:
      1    0.0047586011

  Function Parameters:
    value_accuracy    = 5.421192e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.421192e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.0000000000     0.0000000000    -0.3700000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783

    Bonds:
      STRE       s1     0.74000    1    2         H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 160
    nshell = 40
    nprim  = 46
    name = "aug-cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    H   -0.000000  0.997232  0.001689  0.000672  0.000374  0.000033
      2    H   -0.000000  0.997232  0.001689  0.000672  0.000374  0.000033

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_h2scfaugccpv5zd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         122.37 122.40
  NAO:                          0.45   0.45
  calc:                       121.45 121.46
    compute gradient:          43.00  43.00
      nuc rep:                  0.00   0.00
      one electron gradient:    0.68   0.69
      overlap gradient:         0.22   0.22
      two electron gradient:   42.10  42.10
        contribution:          39.83  39.83
          start thread:        39.82  39.82
          stop thread:          0.00   0.00
        setup:                  2.27   2.27
    vector:                    78.45  78.45
      density:                  0.00   0.01
      evals:                    0.04   0.02
      extrap:                   0.02   0.02
      fock:                    78.17  78.19
        accum:                  0.00   0.00
        ao_gmat:               76.84  76.85
          start thread:        76.84  76.85
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.07   0.05
        setup:                  0.56   0.58
        sum:                    0.00   0.00
        symm:                   0.63   0.63
  input:                        0.47   0.49
    vector:                     0.01   0.00
      density:                  0.01   0.00
      evals:                    0.00   0.00
      extrap:                   0.00   0.00
      fock:                     0.00   0.00
        accum:                  0.00   0.00
        ao_gmat:                0.00   0.00
          start thread:         0.00   0.00
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.00   0.00
        setup:                  0.00   0.00
        sum:                    0.00   0.00
        symm:                   0.00   0.00

  End Time: Sun Jan  9 18:48:49 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfaugccpv5zd2h.qci0000644001335200001440000000323110250460722024066 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
aug-cc-pV5Z
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H 0 0  0.37
  H 0 0 -0.37

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfaugccpvdzd2h.in0000644001335200001440000000264210250460722024004 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.000000000000     0.000000000000    -0.370000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfaugccpvdzd2h.out0000644001335200001440000001655110250460722024211 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n82
  Start Time: Sun Jan  9 18:48:56 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1.65987
      Minimum orthogonalization residual = 0.340127
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 2

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 2107 bytes
      integral cache = 31997845 bytes
      nuclear repulsion energy =    0.7151043905

                         4 integrals
      iter     1 energy =   -1.1167593102 delta = 6.95656e-01
                         4 integrals
      iter     2 energy =   -1.1167593102 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.578554
      LUMO is     1 B1u =   0.671144

      total scf energy =   -1.1167593102

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             5     0     2     2     0     5     2     2
        Maximum orthogonalization residual = 4.16856
        Minimum orthogonalization residual = 0.000285203
        The number of electrons in the projected density = 1.99857

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 18

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2scfaugccpvdzd2h
    restart_file  = basis1_h2scfaugccpvdzd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15911 bytes
  integral cache = 31981353 bytes
  nuclear repulsion energy =    0.7151043905

                  9006 integrals
  iter     1 energy =   -1.1232781651 delta = 6.19234e-02
                  9006 integrals
  iter     2 energy =   -1.1285471950 delta = 7.02249e-03
                  9006 integrals
  iter     3 energy =   -1.1287767659 delta = 1.75111e-03
                  9006 integrals
  iter     4 energy =   -1.1287782673 delta = 1.57190e-04
                  9006 integrals
  iter     5 energy =   -1.1287782747 delta = 1.23980e-05
                  9006 integrals
  iter     6 energy =   -1.1287782747 delta = 8.33968e-07
                  9006 integrals
  iter     7 energy =   -1.1287782747 delta = 1.05486e-08

  HOMO is     1  Ag =  -0.592790
  LUMO is     1 B1u =   0.061494

  total scf energy =   -1.1287782747

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0062471995
       2   H   0.0000000000   0.0000000000   0.0062471995
Value of the MolecularEnergy:   -1.1287782747


  Gradient of the MolecularEnergy:
      1   -0.0062471995

  Function Parameters:
    value_accuracy    = 3.405336e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.405336e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.0000000000     0.0000000000    -0.3700000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783

    Bonds:
      STRE       s1     0.74000    1    2         H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 18
    nshell = 10
    nprim  = 14
    name = "aug-cc-pVDZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H   -0.000000  0.998707  0.001293
      2    H   -0.000000  0.998707  0.001293

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_h2scfaugccpvdzd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.17 0.17
  NAO:                        0.01 0.01
  calc:                       0.08 0.07
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.06 0.06
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.04 0.04
        accum:                0.00 0.00
        ao_gmat:              0.02 0.01
          start thread:       0.02 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.08 0.08
    vector:                   0.00 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:56 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfaugccpvdzd2h.qci0000644001335200001440000000323110250460722024145 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
aug-cc-pVDZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H 0 0  0.37
  H 0 0 -0.37

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfaugccpvqzd2h.in0000644001335200001440000000264210250460722024021 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.000000000000     0.000000000000    -0.370000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pVQZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfaugccpvqzd2h.out0000644001335200001440000001664610250460722024233 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n84
  Start Time: Sun Jan  9 18:46:55 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvqz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1.65987
      Minimum orthogonalization residual = 0.340127
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 2

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 2107 bytes
      integral cache = 31997845 bytes
      nuclear repulsion energy =    0.7151043905

                         4 integrals
      iter     1 energy =   -1.1167593102 delta = 6.95656e-01
                         4 integrals
      iter     2 energy =   -1.1167593102 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.578554
      LUMO is     1 B1u =   0.671144

      total scf energy =   -1.1167593102

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):            19     5    11    11     5    19    11    11
        Maximum orthogonalization residual = 5.72018
        Minimum orthogonalization residual = 3.25942e-05
        The number of electrons in the projected density = 1.99963

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 92

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2scfaugccpvqzd2h
    restart_file  = basis1_h2scfaugccpvqzd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 673630 bytes
  integral cache = 31257922 bytes
  nuclear repulsion energy =    0.7151043905

               5002477 integrals
  iter     1 energy =   -1.1252989583 delta = 7.07292e-03
               5002477 integrals
  iter     2 energy =   -1.1331907267 delta = 1.38671e-03
               5002477 integrals
  iter     3 energy =   -1.1334740731 delta = 2.69906e-04
               5002477 integrals
  iter     4 energy =   -1.1334808499 delta = 5.19849e-05
               5002477 integrals
  iter     5 energy =   -1.1334809473 delta = 8.64224e-06
               5002477 integrals
  iter     6 energy =   -1.1334809475 delta = 4.83505e-07
               5002477 integrals
  iter     7 energy =   -1.1334809475 delta = 7.95498e-08

  HOMO is     1  Ag =  -0.594877
  LUMO is     2  Ag =   0.047213

  total scf energy =   -1.1334809475

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0046373911
       2   H   0.0000000000   0.0000000000  -0.0046373911
Value of the MolecularEnergy:   -1.1334809475


  Gradient of the MolecularEnergy:
      1    0.0046373911

  Function Parameters:
    value_accuracy    = 1.057104e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.057104e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.0000000000     0.0000000000    -0.3700000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783

    Bonds:
      STRE       s1     0.74000    1    2         H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 92
    nshell = 28
    nprim  = 32
    name = "aug-cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    H   -0.000000  0.997583  0.001682  0.000473  0.000261
      2    H   -0.000000  0.997583  0.001682  0.000473  0.000261

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_h2scfaugccpvqzd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         9.33 9.33
  NAO:                        0.13 0.13
  calc:                       9.04 9.03
    compute gradient:         3.10 3.10
      nuc rep:                0.00 0.00
      one electron gradient:  0.11 0.11
      overlap gradient:       0.04 0.05
      two electron gradient:  2.95 2.95
        contribution:         2.68 2.67
          start thread:       2.67 2.67
          stop thread:        0.00 0.00
        setup:                0.27 0.27
    vector:                   5.94 5.93
      density:                0.01 0.00
      evals:                  0.00 0.01
      extrap:                 0.03 0.01
      fock:                   5.87 5.87
        accum:                0.00 0.00
        ao_gmat:              5.56 5.57
          start thread:       5.56 5.56
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.02 0.02
        setup:                0.12 0.12
        sum:                  0.00 0.00
        symm:                 0.15 0.14
  input:                      0.16 0.17
    vector:                   0.00 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:05 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfaugccpvqzd2h.qci0000644001335200001440000000323110250460722024162 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
aug-cc-pVQZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H 0 0  0.37
  H 0 0 -0.37

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfaugccpvtzd2h.in0000644001335200001440000000264210250460722024024 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.000000000000     0.000000000000    -0.370000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pVTZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfaugccpvtzd2h.out0000644001335200001440000001661010250460722024225 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n92
  Start Time: Sun Jan  9 18:46:28 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvtz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1.65987
      Minimum orthogonalization residual = 0.340127
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 2

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 2107 bytes
      integral cache = 31997845 bytes
      nuclear repulsion energy =    0.7151043905

                         4 integrals
      iter     1 energy =   -1.1167593102 delta = 6.95656e-01
                         4 integrals
      iter     2 energy =   -1.1167593102 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.578554
      LUMO is     1 B1u =   0.671144

      total scf energy =   -1.1167593102

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):            11     2     5     5     2    11     5     5
        Maximum orthogonalization residual = 5.00062
        Minimum orthogonalization residual = 5.38313e-05
        The number of electrons in the projected density = 1.99947

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 46

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2scfaugccpvtzd2h
    restart_file  = basis1_h2scfaugccpvtzd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 107955 bytes
  integral cache = 31874749 bytes
  nuclear repulsion energy =    0.7151043905

                333280 integrals
  iter     1 energy =   -1.1253061720 delta = 1.53776e-02
                333280 integrals
  iter     2 energy =   -1.1327439227 delta = 1.85561e-03
                333280 integrals
  iter     3 energy =   -1.1330249975 delta = 5.38093e-04
                333280 integrals
  iter     4 energy =   -1.1330339654 delta = 1.40421e-04
                333280 integrals
  iter     5 energy =   -1.1330339766 delta = 6.41048e-06
                333280 integrals
  iter     6 energy =   -1.1330339768 delta = 1.25382e-06
                333280 integrals
  iter     7 energy =   -1.1330339768 delta = 2.71659e-08

  HOMO is     1  Ag =  -0.594663
  LUMO is     1 B1u =   0.052574

  total scf energy =   -1.1330339768

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0041386460
       2   H   0.0000000000   0.0000000000  -0.0041386460
Value of the MolecularEnergy:   -1.1330339768


  Gradient of the MolecularEnergy:
      1    0.0041386460

  Function Parameters:
    value_accuracy    = 2.205632e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.205632e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.0000000000     0.0000000000    -0.3700000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783

    Bonds:
      STRE       s1     0.74000    1    2         H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 46
    nshell = 18
    nprim  = 22
    name = "aug-cc-pVTZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    H    0.000000  0.997924  0.001568  0.000508
      2    H    0.000000  0.997924  0.001568  0.000508

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_h2scfaugccpvtzd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.66 0.69
  NAO:                        0.04 0.04
  calc:                       0.53 0.53
    compute gradient:         0.20 0.20
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  0.17 0.17
        contribution:         0.14 0.15
          start thread:       0.14 0.15
          stop thread:        0.00 0.00
        setup:                0.03 0.03
    vector:                   0.33 0.33
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.00 0.01
      fock:                   0.32 0.30
        accum:                0.00 0.00
        ao_gmat:              0.20 0.21
          start thread:       0.20 0.21
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.04 0.03
        sum:                  0.00 0.00
        symm:                 0.06 0.04
  input:                      0.08 0.12
    vector:                   0.01 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:46:29 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfaugccpvtzd2h.qci0000644001335200001440000000323110250460722024165 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
aug-cc-pVTZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H 0 0  0.37
  H 0 0 -0.37

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfccpv5zd2h.in0000644001335200001440000000263610250460722023233 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.000000000000     0.000000000000    -0.370000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pV5Z"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfccpv5zd2h.out0000644001335200001440000001701210250460722023426 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n97
  Start Time: Sun Jan  9 18:46:43 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pv5z.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1.65987
      Minimum orthogonalization residual = 0.340127
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 2

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 2107 bytes
      integral cache = 31997845 bytes
      nuclear repulsion energy =    0.7151043905

                         4 integrals
      iter     1 energy =   -1.1167593102 delta = 6.95656e-01
                         4 integrals
      iter     2 energy =   -1.1167593102 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.578554
      LUMO is     1 B1u =   0.671144

      total scf energy =   -1.1167593102

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):            22     7    13    13     7    22    13    13
        Maximum orthogonalization residual = 6.06778
        Minimum orthogonalization residual = 4.55227e-05
        The number of electrons in the projected density = 1.99966

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 110

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2scfccpv5zd2h
    restart_file  = basis1_h2scfccpv5zd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3217449 bytes
  integral cache = 28684871 bytes
  nuclear repulsion energy =    0.7151043905

              10180321 integrals
  iter     1 energy =   -1.1254228731 delta = 4.66947e-03
              10180321 integrals
  iter     2 energy =   -1.1333275855 delta = 5.84235e-04
              10180321 integrals
  iter     3 energy =   -1.1336014568 delta = 1.72635e-04
              10180321 integrals
  iter     4 energy =   -1.1336159380 delta = 5.87882e-05
              10180321 integrals
  iter     5 energy =   -1.1336163213 delta = 1.43149e-05
              10180321 integrals
  iter     6 energy =   -1.1336163215 delta = 2.69471e-07
              10180321 integrals
  iter     7 energy =   -1.1336163215 delta = 1.56923e-08

  HOMO is     1  Ag =  -0.594913
  LUMO is     1 B1u =   0.118512

  total scf energy =   -1.1336163215

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0047674941
       2   H   0.0000000000   0.0000000000  -0.0047674941
Value of the MolecularEnergy:   -1.1336163215


  Gradient of the MolecularEnergy:
      1    0.0047674941

  Function Parameters:
    value_accuracy    = 3.721465e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.721465e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.0000000000     0.0000000000    -0.3700000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783

    Bonds:
      STRE       s1     0.74000    1    2         H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 110
    nshell = 30
    nprim  = 36
    name = "cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    H   -0.000000  0.997350  0.001776  0.000505  0.000344  0.000025
      2    H   -0.000000  0.997350  0.001776  0.000505  0.000344  0.000025

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_h2scfccpv5zd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         26.06 26.09
  NAO:                         0.23  0.23
  calc:                       25.54 25.55
    compute gradient:          9.02  9.02
      nuc rep:                 0.00  0.00
      one electron gradient:   0.30  0.29
      overlap gradient:        0.11  0.11
      two electron gradient:   8.61  8.62
        contribution:          7.80  7.81
          start thread:        7.80  7.80
          stop thread:         0.00  0.00
        setup:                 0.81  0.81
    vector:                   16.52 16.54
      density:                 0.00  0.00
      evals:                   0.01  0.01
      extrap:                  0.02  0.02
      fock:                   16.41 16.41
        accum:                 0.00  0.00
        ao_gmat:              15.67 15.68
          start thread:       15.67 15.67
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.03  0.02
        setup:                 0.32  0.32
        sum:                   0.00  0.00
        symm:                  0.35  0.35
  input:                       0.29  0.31
    vector:                    0.00  0.01
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.00
      fock:                    0.00  0.00
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.00
          start thread:        0.00  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.00  0.00

  End Time: Sun Jan  9 18:47:09 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfccpv5zd2h.qci0000644001335200001440000000322510250460722023374 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
cc-pV5Z
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H 0 0  0.37
  H 0 0 -0.37

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfccpvdzd2h.in0000644001335200001440000000263610250460722023312 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.000000000000     0.000000000000    -0.370000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfccpvdzd2h.out0000644001335200001440000001624010250460722023507 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n101
  Start Time: Sun Jan  9 18:46:43 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1.65987
      Minimum orthogonalization residual = 0.340127
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 2

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 2107 bytes
      integral cache = 31997845 bytes
      nuclear repulsion energy =    0.7151043905

                         4 integrals
      iter     1 energy =   -1.1167593102 delta = 6.95656e-01
                         4 integrals
      iter     2 energy =   -1.1167593102 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.578554
      LUMO is     1 B1u =   0.671144

      total scf energy =   -1.1167593102

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             3     0     1     1     0     3     1     1
        Maximum orthogonalization residual = 3.11188
        Minimum orthogonalization residual = 0.0435357
        The number of electrons in the projected density = 1.99842

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 10

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2scfccpvdzd2h
    restart_file  = basis1_h2scfccpvdzd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 10469 bytes
  integral cache = 31988651 bytes
  nuclear repulsion energy =    0.7151043905

                   610 integrals
  iter     1 energy =   -1.1230539062 delta = 1.09645e-01
                  1123 integrals
  iter     2 energy =   -1.1285069516 delta = 1.41703e-02
                  1123 integrals
  iter     3 energy =   -1.1286999146 delta = 3.37338e-03
                  1123 integrals
  iter     4 energy =   -1.1287000914 delta = 9.98093e-05
                  1123 integrals
  iter     5 energy =   -1.1287000929 delta = 6.30625e-06

  HOMO is     1  Ag =  -0.592411
  LUMO is     1 B1u =   0.197440

  total scf energy =   -1.1287000929

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0061741832
       2   H   0.0000000000   0.0000000000   0.0061741832
Value of the MolecularEnergy:   -1.1287000929


  Gradient of the MolecularEnergy:
      1   -0.0061741832

  Function Parameters:
    value_accuracy    = 1.649538e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.649538e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.0000000000     0.0000000000    -0.3700000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783

    Bonds:
      STRE       s1     0.74000    1    2         H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 10
    nshell = 6
    nprim  = 10
    name = "cc-pVDZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.000000  0.998790  0.001210
      2    H    0.000000  0.998790  0.001210

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_h2scfccpvdzd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.10 0.12
  NAO:                        0.01 0.01
  calc:                       0.04 0.03
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.02 0.00
      extrap:                 0.00 0.01
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.05 0.08
    vector:                   0.01 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:43 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfccpvdzd2h.qci0000644001335200001440000000322510250460722023453 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
cc-pVDZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H 0 0  0.37
  H 0 0 -0.37

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfccpvqzd2h.in0000644001335200001440000000263610250460722023327 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.000000000000     0.000000000000    -0.370000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVQZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfccpvqzd2h.out0000644001335200001440000001662510250460722023533 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n99
  Start Time: Sun Jan  9 18:46:52 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvqz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1.65987
      Minimum orthogonalization residual = 0.340127
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 2

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 2107 bytes
      integral cache = 31997845 bytes
      nuclear repulsion energy =    0.7151043905

                         4 integrals
      iter     1 energy =   -1.1167593102 delta = 6.95656e-01
                         4 integrals
      iter     2 energy =   -1.1167593102 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.578554
      LUMO is     1 B1u =   0.671144

      total scf energy =   -1.1167593102

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):            13     3     7     7     3    13     7     7
        Maximum orthogonalization residual = 5.08722
        Minimum orthogonalization residual = 0.000320278
        The number of electrons in the projected density = 1.99948

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 60

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2scfccpvqzd2h
    restart_file  = basis1_h2scfccpvqzd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 648282 bytes
  integral cache = 31322438 bytes
  nuclear repulsion energy =    0.7151043905

                954299 integrals
  iter     1 energy =   -1.1253289538 delta = 1.04641e-02
                954299 integrals
  iter     2 energy =   -1.1331784356 delta = 1.43041e-03
                954299 integrals
  iter     3 energy =   -1.1334548884 delta = 4.40071e-04
                954299 integrals
  iter     4 energy =   -1.1334669565 delta = 1.49228e-04
                954299 integrals
  iter     5 energy =   -1.1334669668 delta = 4.96382e-06
                954299 integrals
  iter     6 energy =   -1.1334669668 delta = 8.08563e-08
                954299 integrals
  iter     7 energy =   -1.1334669668 delta = 2.59948e-08

  HOMO is     1  Ag =  -0.594888
  LUMO is     1 B1u =   0.147745

  total scf energy =   -1.1334669668

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0046417267
       2   H   0.0000000000   0.0000000000  -0.0046417267
Value of the MolecularEnergy:   -1.1334669668


  Gradient of the MolecularEnergy:
      1    0.0046417267

  Function Parameters:
    value_accuracy    = 7.488339e-10 (1.000000e-08) (computed)
    gradient_accuracy = 7.488339e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.0000000000     0.0000000000    -0.3700000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783

    Bonds:
      STRE       s1     0.74000    1    2         H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 60
    nshell = 20
    nprim  = 24
    name = "cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    H    0.000000  0.997894  0.001739  0.000125  0.000243
      2    H    0.000000  0.997894  0.001739  0.000125  0.000243

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_h2scfccpvqzd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         1.65 1.66
  NAO:                        0.06 0.06
  calc:                       1.47 1.47
    compute gradient:         0.66 0.66
      nuc rep:                0.00 0.00
      one electron gradient:  0.05 0.04
      overlap gradient:       0.02 0.02
      two electron gradient:  0.59 0.59
        contribution:         0.50 0.49
          start thread:       0.50 0.49
          stop thread:        0.00 0.00
        setup:                0.09 0.10
    vector:                   0.81 0.81
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.00 0.01
      fock:                   0.78 0.77
        accum:                0.00 0.00
        ao_gmat:              0.61 0.61
          start thread:       0.61 0.61
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.01
        setup:                0.07 0.07
        sum:                  0.00 0.00
        symm:                 0.09 0.08
  input:                      0.12 0.13
    vector:                   0.00 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:54 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfccpvqzd2h.qci0000644001335200001440000000322510250460722023470 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
cc-pVQZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H 0 0  0.37
  H 0 0 -0.37

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfccpvtzd2h.in0000644001335200001440000000263610250460722023332 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.000000000000     0.000000000000    -0.370000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVTZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfccpvtzd2h.out0000644001335200001440000001656510250460722023541 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n95
  Start Time: Sun Jan  9 18:46:25 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvtz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1.65987
      Minimum orthogonalization residual = 0.340127
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 2

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 2107 bytes
      integral cache = 31997845 bytes
      nuclear repulsion energy =    0.7151043905

                         4 integrals
      iter     1 energy =   -1.1167593102 delta = 6.95656e-01
                         4 integrals
      iter     2 energy =   -1.1167593102 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.578554
      LUMO is     1 B1u =   0.671144

      total scf energy =   -1.1167593102

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             7     1     3     3     1     7     3     3
        Maximum orthogonalization residual = 4.21698
        Minimum orthogonalization residual = 0.00159135
        The number of electrons in the projected density = 1.99922

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 28

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2scfccpvtzd2h
    restart_file  = basis1_h2scfccpvtzd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 95046 bytes
  integral cache = 31898458 bytes
  nuclear repulsion energy =    0.7151043905

                 51001 integrals
  iter     1 energy =   -1.1253863426 delta = 2.58201e-02
                 51001 integrals
  iter     2 energy =   -1.1326820301 delta = 3.98143e-03
                 51001 integrals
  iter     3 energy =   -1.1329604994 delta = 1.18068e-03
                 51001 integrals
  iter     4 energy =   -1.1329676806 delta = 2.81381e-04
                 51001 integrals
  iter     5 energy =   -1.1329676833 delta = 2.69757e-06
                 51001 integrals
  iter     6 energy =   -1.1329676833 delta = 2.55329e-07
                 51001 integrals
  iter     7 energy =   -1.1329676833 delta = 2.74782e-08

  HOMO is     1  Ag =  -0.594689
  LUMO is     1 B1u =   0.167257

  total scf energy =   -1.1329676833

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0041559987
       2   H   0.0000000000   0.0000000000  -0.0041559987
Value of the MolecularEnergy:   -1.1329676833


  Gradient of the MolecularEnergy:
      1    0.0041559987

  Function Parameters:
    value_accuracy    = 1.785060e-10 (1.000000e-08) (computed)
    gradient_accuracy = 1.785060e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.0000000000     0.0000000000    -0.3700000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783

    Bonds:
      STRE       s1     0.74000    1    2         H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 28
    nshell = 12
    nprim  = 16
    name = "cc-pVTZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    H    0.000000  0.998257  0.001532  0.000211
      2    H    0.000000  0.998257  0.001532  0.000211

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_h2scfccpvtzd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.28 0.27
  NAO:                        0.02 0.02
  calc:                       0.15 0.16
    compute gradient:         0.05 0.05
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.03 0.04
        contribution:         0.02 0.03
          start thread:       0.02 0.03
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.10 0.11
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.08 0.09
        accum:                0.00 0.00
        ao_gmat:              0.04 0.04
          start thread:       0.04 0.04
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.02
        sum:                  0.00 0.00
        symm:                 0.03 0.03
  input:                      0.10 0.09
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:46:26 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfccpvtzd2h.qci0000644001335200001440000000322510250460722023473 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
cc-pVTZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H 0 0  0.37
  H 0 0 -0.37

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfpc0augd2h.in0000644001335200001440000000263710250460722023201 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.000000000000     0.000000000000    -0.370000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-0-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfpc0augd2h.out0000644001335200001440000001633210250460722023377 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n103
  Start Time: Sun Jan  9 18:47:00 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-0-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1.65987
      Minimum orthogonalization residual = 0.340127
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 2

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 2107 bytes
      integral cache = 31997845 bytes
      nuclear repulsion energy =    0.7151043905

                         4 integrals
      iter     1 energy =   -1.1167593102 delta = 6.95656e-01
                         4 integrals
      iter     2 energy =   -1.1167593102 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.578554
      LUMO is     1 B1u =   0.671144

      total scf energy =   -1.1167593102

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             3     0     0     0     0     3     0     0
        Maximum orthogonalization residual = 3.73253
        Minimum orthogonalization residual = 0.017806
        The number of electrons in the projected density = 1.99834

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 6

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2scfpc0augd2h
    restart_file  = basis1_h2scfpc0augd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3725 bytes
  integral cache = 31995939 bytes
  nuclear repulsion energy =    0.7151043905

                   123 integrals
  iter     1 energy =   -1.1167850678 delta = 1.55386e-01
                   123 integrals
  iter     2 energy =   -1.1206271733 delta = 1.75139e-02
                   123 integrals
  iter     3 energy =   -1.1207606359 delta = 3.21984e-03
                   123 integrals
  iter     4 energy =   -1.1207615660 delta = 2.56035e-04
                   123 integrals
  iter     5 energy =   -1.1207615770 delta = 3.08387e-05
                   123 integrals
  iter     6 energy =   -1.1207615770 delta = 8.82098e-09

  HOMO is     1  Ag =  -0.594683
  LUMO is     1 B1u =   0.059207

  total scf energy =   -1.1207615770

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0000786844
       2   H   0.0000000000   0.0000000000   0.0000786844
Value of the MolecularEnergy:   -1.1207615770


  Gradient of the MolecularEnergy:
      1   -0.0000786844

  Function Parameters:
    value_accuracy    = 2.143796e-12 (1.000000e-08) (computed)
    gradient_accuracy = 2.143796e-10 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.0000000000     0.0000000000    -0.3700000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783

    Bonds:
      STRE       s1     0.74000    1    2         H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 6
    nshell = 6
    nprim  = 8
    name = "pc-0-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S) 
      1    H   -0.000000  1.000000
      2    H   -0.000000  1.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_h2scfpc0augd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.08 0.11
  NAO:                        0.00 0.01
  calc:                       0.03 0.02
    compute gradient:         0.01 0.00
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.00
        contribution:         0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.05 0.08
    vector:                   0.01 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:47:00 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfpc0augd2h.qci0000644001335200001440000000334210250460722023341 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  H 0 0  0.37
  H 0 0 -0.37

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-0-aug
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
d2h
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfpc0d2h.in0000644001335200001440000000263310250460722022500 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.000000000000     0.000000000000    -0.370000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-0"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfpc0d2h.out0000644001335200001440000001602110250460722022675 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n94
  Start Time: Sun Jan  9 18:46:59 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-0.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1.65987
      Minimum orthogonalization residual = 0.340127
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 2

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 2107 bytes
      integral cache = 31997845 bytes
      nuclear repulsion energy =    0.7151043905

                         4 integrals
      iter     1 energy =   -1.1167593102 delta = 6.95656e-01
                         4 integrals
      iter     2 energy =   -1.1167593102 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.578554
      LUMO is     1 B1u =   0.671144

      total scf energy =   -1.1167593102

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             2     0     0     0     0     2     0     0
        Maximum orthogonalization residual = 2.81073
        Minimum orthogonalization residual = 0.08947
        The number of electrons in the projected density = 1.99725

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 4

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2scfpc0d2h
    restart_file  = basis1_h2scfpc0d2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 2130 bytes
  integral cache = 31997710 bytes
  nuclear repulsion energy =    0.7151043905

                    31 integrals
  iter     1 energy =   -1.1158622538 delta = 2.24918e-01
                    31 integrals
  iter     2 energy =   -1.1205470129 delta = 3.10977e-02
                    31 integrals
  iter     3 energy =   -1.1206714139 delta = 5.85216e-03
                    31 integrals
  iter     4 energy =   -1.1206714141 delta = 8.89646e-06

  HOMO is     1  Ag =  -0.595229
  LUMO is     1 B1u =   0.208358

  total scf energy =   -1.1206714141

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0002100823
       2   H   0.0000000000   0.0000000000   0.0002100823
Value of the MolecularEnergy:   -1.1206714141


  Gradient of the MolecularEnergy:
      1   -0.0002100823

  Function Parameters:
    value_accuracy    = 1.294289e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.294289e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.0000000000     0.0000000000    -0.3700000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783

    Bonds:
      STRE       s1     0.74000    1    2         H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 4
    nshell = 4
    nprim  = 6
    name = "pc-0"
  Natural Population Analysis:
     n   atom    charge     ne(S) 
      1    H    0.000000  1.000000
      2    H    0.000000  1.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_h2scfpc0d2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.07 0.09
  NAO:                        0.00 0.00
  calc:                       0.01 0.01
    compute gradient:         0.00 0.00
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.06 0.07
    vector:                   0.01 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:00 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfpc0d2h.qci0000644001335200001440000000333610250460722022647 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  H 0 0  0.37
  H 0 0 -0.37

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-0
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
d2h
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfpc1augd2h.in0000644001335200001440000000263710250460722023202 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.000000000000     0.000000000000    -0.370000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-1-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfpc1augd2h.out0000644001335200001440000001653010250460722023400 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n100
  Start Time: Sun Jan  9 18:46:54 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-1-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1.65987
      Minimum orthogonalization residual = 0.340127
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 2

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 2107 bytes
      integral cache = 31997845 bytes
      nuclear repulsion energy =    0.7151043905

                         4 integrals
      iter     1 energy =   -1.1167593102 delta = 6.95656e-01
                         4 integrals
      iter     2 energy =   -1.1167593102 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.578554
      LUMO is     1 B1u =   0.671144

      total scf energy =   -1.1167593102

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             5     0     2     2     0     5     2     2
        Maximum orthogonalization residual = 4.077
        Minimum orthogonalization residual = 0.00209882
        The number of electrons in the projected density = 1.99872

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 18

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2scfpc1augd2h
    restart_file  = basis1_h2scfpc1augd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15911 bytes
  integral cache = 31981353 bytes
  nuclear repulsion energy =    0.7151043905

                  8682 integrals
  iter     1 energy =   -1.1239700070 delta = 6.56872e-02
                  9006 integrals
  iter     2 energy =   -1.1301984904 delta = 7.22830e-03
                  9006 integrals
  iter     3 energy =   -1.1304345391 delta = 1.79303e-03
                  9006 integrals
  iter     4 energy =   -1.1304360738 delta = 1.77348e-04
                  9006 integrals
  iter     5 energy =   -1.1304360800 delta = 1.46151e-05
                  9006 integrals
  iter     6 energy =   -1.1304360800 delta = 8.21166e-07
                  9006 integrals
  iter     7 energy =   -1.1304360800 delta = 1.76327e-08

  HOMO is     1  Ag =  -0.593803
  LUMO is     1 B1u =   0.050632

  total scf energy =   -1.1304360800

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0010651672
       2   H   0.0000000000   0.0000000000   0.0010651672
Value of the MolecularEnergy:   -1.1304360800


  Gradient of the MolecularEnergy:
      1   -0.0010651672

  Function Parameters:
    value_accuracy    = 6.389137e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.389137e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.0000000000     0.0000000000    -0.3700000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783

    Bonds:
      STRE       s1     0.74000    1    2         H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 18
    nshell = 10
    nprim  = 14
    name = "pc-1-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.000000  0.998760  0.001240
      2    H    0.000000  0.998760  0.001240

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_h2scfpc1augd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.15 0.16
  NAO:                        0.01 0.01
  calc:                       0.08 0.07
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.06 0.06
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.05 0.04
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.03 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01
  input:                      0.06 0.08
    vector:                   0.00 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:54 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfpc1augd2h.qci0000644001335200001440000000334210250460722023342 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  H 0 0  0.37
  H 0 0 -0.37

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-1-aug
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
d2h
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfpc1d2h.in0000644001335200001440000000263310250460722022501 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.000000000000     0.000000000000    -0.370000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-1"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfpc1d2h.out0000644001335200001440000001622010250460722022677 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n98
  Start Time: Sun Jan  9 18:47:33 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-1.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1.65987
      Minimum orthogonalization residual = 0.340127
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 2

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 2107 bytes
      integral cache = 31997845 bytes
      nuclear repulsion energy =    0.7151043905

                         4 integrals
      iter     1 energy =   -1.1167593102 delta = 6.95656e-01
                         4 integrals
      iter     2 energy =   -1.1167593102 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.578554
      LUMO is     1 B1u =   0.671144

      total scf energy =   -1.1167593102

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             3     0     1     1     0     3     1     1
        Maximum orthogonalization residual = 3.04107
        Minimum orthogonalization residual = 0.0542632
        The number of electrons in the projected density = 1.99824

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 10

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2scfpc1d2h
    restart_file  = basis1_h2scfpc1d2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 10469 bytes
  integral cache = 31988651 bytes
  nuclear repulsion energy =    0.7151043905

                   610 integrals
  iter     1 energy =   -1.1232995063 delta = 1.17489e-01
                  1123 integrals
  iter     2 energy =   -1.1300643001 delta = 1.45935e-02
                  1123 integrals
  iter     3 energy =   -1.1302900753 delta = 3.50862e-03
                  1123 integrals
  iter     4 energy =   -1.1302904206 delta = 1.38671e-04
                  1123 integrals
  iter     5 energy =   -1.1302904219 delta = 6.21918e-06

  HOMO is     1  Ag =  -0.593977
  LUMO is     1 B1u =   0.175886

  total scf energy =   -1.1302904219

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0005388042
       2   H   0.0000000000   0.0000000000   0.0005388042
Value of the MolecularEnergy:   -1.1302904219


  Gradient of the MolecularEnergy:
      1   -0.0005388042

  Function Parameters:
    value_accuracy    = 1.352299e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.352299e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.0000000000     0.0000000000    -0.3700000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783

    Bonds:
      STRE       s1     0.74000    1    2         H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 10
    nshell = 6
    nprim  = 10
    name = "pc-1"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H   -0.000000  0.998953  0.001047
      2    H    0.000000  0.998953  0.001047

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_h2scfpc1d2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.09 0.11
  NAO:                        0.01 0.01
  calc:                       0.04 0.03
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.01
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.04 0.07
    vector:                   0.01 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:33 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfpc1d2h.qci0000644001335200001440000000333610250460722022650 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  H 0 0  0.37
  H 0 0 -0.37

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-1
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
d2h
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfpc2augd2h.in0000644001335200001440000000263710250460722023203 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.000000000000     0.000000000000    -0.370000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-2-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfpc2augd2h.out0000644001335200001440000001657110250460722023406 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n70
  Start Time: Sun Jan  9 18:47:57 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-2-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1.65987
      Minimum orthogonalization residual = 0.340127
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 2

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 2107 bytes
      integral cache = 31997845 bytes
      nuclear repulsion energy =    0.7151043905

                         4 integrals
      iter     1 energy =   -1.1167593102 delta = 6.95656e-01
                         4 integrals
      iter     2 energy =   -1.1167593102 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.578554
      LUMO is     1 B1u =   0.671144

      total scf energy =   -1.1167593102

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):            11     2     5     5     2    11     5     5
        Maximum orthogonalization residual = 5.17656
        Minimum orthogonalization residual = 6.23079e-05
        The number of electrons in the projected density = 1.99965

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 46

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2scfpc2augd2h
    restart_file  = basis1_h2scfpc2augd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 113107 bytes
  integral cache = 31869597 bytes
  nuclear repulsion energy =    0.7151043905

                333280 integrals
  iter     1 energy =   -1.1255147203 delta = 1.64272e-02
                333280 integrals
  iter     2 energy =   -1.1330141132 delta = 2.49304e-03
                333280 integrals
  iter     3 energy =   -1.1332837390 delta = 5.36517e-04
                333280 integrals
  iter     4 energy =   -1.1332914073 delta = 1.24548e-04
                333280 integrals
  iter     5 energy =   -1.1332914595 delta = 1.22052e-05
                333280 integrals
  iter     6 energy =   -1.1332914600 delta = 1.10191e-06
                333280 integrals
  iter     7 energy =   -1.1332914600 delta = 2.72149e-08

  HOMO is     1  Ag =  -0.594589
  LUMO is     2  Ag =   0.039570

  total scf energy =   -1.1332914600

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0040431837
       2   H   0.0000000000   0.0000000000  -0.0040431837
Value of the MolecularEnergy:   -1.1332914600


  Gradient of the MolecularEnergy:
      1    0.0040431837

  Function Parameters:
    value_accuracy    = 1.909293e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.909293e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.0000000000     0.0000000000    -0.3700000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783

    Bonds:
      STRE       s1     0.74000    1    2         H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 46
    nshell = 18
    nprim  = 24
    name = "pc-2-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    H   -0.000000  0.998155  0.001565  0.000280
      2    H   -0.000000  0.998155  0.001565  0.000280

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_h2scfpc2augd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.67 0.69
  NAO:                        0.04 0.04
  calc:                       0.55 0.55
    compute gradient:         0.21 0.21
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  0.18 0.18
        contribution:         0.15 0.16
          start thread:       0.15 0.15
          stop thread:        0.00 0.00
        setup:                0.03 0.03
    vector:                   0.34 0.34
      density:                0.01 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.28 0.31
        accum:                0.00 0.00
        ao_gmat:              0.25 0.22
          start thread:       0.25 0.22
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.03
        sum:                  0.00 0.00
        symm:                 0.02 0.04
  input:                      0.08 0.10
    vector:                   0.01 0.01
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:57 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfpc2augd2h.qci0000644001335200001440000000334210250460722023343 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  H 0 0  0.37
  H 0 0 -0.37

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-2-aug
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
d2h
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfpc2d2h.in0000644001335200001440000000263310250460722022502 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.000000000000     0.000000000000    -0.370000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-2"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfpc2d2h.out0000644001335200001440000001654610250460722022713 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n82
  Start Time: Sun Jan  9 18:48:58 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-2.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1.65987
      Minimum orthogonalization residual = 0.340127
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 2

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 2107 bytes
      integral cache = 31997845 bytes
      nuclear repulsion energy =    0.7151043905

                         4 integrals
      iter     1 energy =   -1.1167593102 delta = 6.95656e-01
                         4 integrals
      iter     2 energy =   -1.1167593102 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.578554
      LUMO is     1 B1u =   0.671144

      total scf energy =   -1.1167593102

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             7     1     3     3     1     7     3     3
        Maximum orthogonalization residual = 4.30102
        Minimum orthogonalization residual = 0.00575829
        The number of electrons in the projected density = 1.99945

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 28

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2scfpc2d2h
    restart_file  = basis1_h2scfpc2d2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 98854 bytes
  integral cache = 31894650 bytes
  nuclear repulsion energy =    0.7151043905

                 48276 integrals
  iter     1 energy =   -1.1257824645 delta = 2.76162e-02
                 51001 integrals
  iter     2 energy =   -1.1329410137 delta = 3.59106e-03
                 51001 integrals
  iter     3 energy =   -1.1332112699 delta = 9.74578e-04
                 51001 integrals
  iter     4 energy =   -1.1332164872 delta = 2.09855e-04
                 51001 integrals
  iter     5 energy =   -1.1332164922 delta = 6.13467e-06
                 51001 integrals
  iter     6 energy =   -1.1332164923 delta = 7.72883e-07
                 51001 integrals
  iter     7 energy =   -1.1332164923 delta = 3.64427e-08

  HOMO is     1  Ag =  -0.594510
  LUMO is     1 B1u =   0.127814

  total scf energy =   -1.1332164923

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0040859505
       2   H   0.0000000000   0.0000000000  -0.0040859505
Value of the MolecularEnergy:   -1.1332164923


  Gradient of the MolecularEnergy:
      1    0.0040859505

  Function Parameters:
    value_accuracy    = 6.172589e-10 (1.000000e-08) (computed)
    gradient_accuracy = 6.172589e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.0000000000     0.0000000000    -0.3700000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783

    Bonds:
      STRE       s1     0.74000    1    2         H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 28
    nshell = 12
    nprim  = 18
    name = "pc-2"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    H    0.000000  0.998375  0.001509  0.000116
      2    H    0.000000  0.998375  0.001509  0.000116

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_h2scfpc2d2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.26 0.27
  NAO:                        0.02 0.02
  calc:                       0.17 0.17
    compute gradient:         0.06 0.05
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.04 0.04
        contribution:         0.03 0.03
          start thread:       0.03 0.03
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.11 0.11
      density:                0.00 0.00
      evals:                  0.02 0.01
      extrap:                 0.00 0.01
      fock:                   0.09 0.09
        accum:                0.00 0.00
        ao_gmat:              0.03 0.04
          start thread:       0.03 0.04
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.03 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.07 0.08
    vector:                   0.00 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:58 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfpc2d2h.qci0000644001335200001440000000333610250460722022651 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  H 0 0  0.37
  H 0 0 -0.37

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-2
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
d2h
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfpc3augd2h.in0000644001335200001440000000263710250460722023204 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.000000000000     0.000000000000    -0.370000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-3-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfpc3augd2h.out0000644001335200001440000001675610250460722023414 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n101
  Start Time: Sun Jan  9 18:46:45 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-3-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1.65987
      Minimum orthogonalization residual = 0.340127
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 2

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 2107 bytes
      integral cache = 31997845 bytes
      nuclear repulsion energy =    0.7151043905

                         4 integrals
      iter     1 energy =   -1.1167593102 delta = 6.95656e-01
                         4 integrals
      iter     2 energy =   -1.1167593102 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.578554
      LUMO is     1 B1u =   0.671144

      total scf energy =   -1.1167593102

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):            21     5    12    12     5    21    12    12
        Maximum orthogonalization residual = 6.83471
        Minimum orthogonalization residual = 3.30168e-06
        The number of electrons in the projected density = 1.99971

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 100

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2scfpc3augd2h
    restart_file  = basis1_h2scfpc3augd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 706040 bytes
  integral cache = 31213160 bytes
  nuclear repulsion energy =    0.7151043905

               6843452 integrals
  iter     1 energy =   -1.1254903293 delta = 5.04752e-03
               6887611 integrals
  iter     2 energy =   -1.1333324833 delta = 6.91599e-04
               6883318 integrals
  iter     3 energy =   -1.1336134743 delta = 1.82688e-04
               6888808 integrals
  iter     4 energy =   -1.1336212451 delta = 4.59401e-05
               6887926 integrals
  iter     5 energy =   -1.1336213934 delta = 6.47470e-06
               6888808 integrals
  iter     6 energy =   -1.1336213939 delta = 3.36444e-07
               6888808 integrals
  iter     7 energy =   -1.1336213939 delta = 2.51528e-08

  HOMO is     1  Ag =  -0.594911
  LUMO is     2  Ag =   0.030683

  total scf energy =   -1.1336213939

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0047612887
       2   H   0.0000000000   0.0000000000  -0.0047612887
Value of the MolecularEnergy:   -1.1336213939


  Gradient of the MolecularEnergy:
      1    0.0047612887

  Function Parameters:
    value_accuracy    = 2.857773e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.857773e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.0000000000     0.0000000000    -0.3700000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783

    Bonds:
      STRE       s1     0.74000    1    2         H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 100
    nshell = 32
    nprim  = 40
    name = "pc-3-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    H    0.000000  0.997845  0.001703  0.000381  0.000071
      2    H    0.000000  0.997845  0.001703  0.000381  0.000071

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_h2scfpc3augd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         12.88 12.91
  NAO:                         0.16  0.16
  calc:                       12.57 12.58
    compute gradient:          4.24  4.23
      nuc rep:                 0.00  0.00
      one electron gradient:   0.12  0.12
      overlap gradient:        0.05  0.05
      two electron gradient:   4.07  4.07
        contribution:          3.78  3.77
          start thread:        3.76  3.77
          stop thread:         0.00  0.00
        setup:                 0.29  0.29
    vector:                    8.33  8.34
      density:                 0.01  0.00
      evals:                   0.00  0.01
      extrap:                  0.00  0.02
      fock:                    8.28  8.27
        accum:                 0.00  0.00
        ao_gmat:               7.90  7.93
          start thread:        7.90  7.92
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.04  0.02
        setup:                 0.13  0.14
        sum:                   0.00  0.00
        symm:                  0.18  0.16
  input:                       0.15  0.17
    vector:                    0.00  0.00
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.00
      fock:                    0.00  0.00
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.00
          start thread:        0.00  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.00  0.00

  End Time: Sun Jan  9 18:46:58 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfpc3augd2h.qci0000644001335200001440000000334210250460722023344 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  H 0 0  0.37
  H 0 0 -0.37

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-3-aug
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
d2h
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfpc3d2h.in0000644001335200001440000000263310250460722022503 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.000000000000     0.000000000000    -0.370000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-3"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfpc3d2h.out0000644001335200001440000001660610250460722022711 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n92
  Start Time: Sun Jan  9 18:46:31 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-3.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1.65987
      Minimum orthogonalization residual = 0.340127
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 2

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 2107 bytes
      integral cache = 31997845 bytes
      nuclear repulsion energy =    0.7151043905

                         4 integrals
      iter     1 energy =   -1.1167593102 delta = 6.95656e-01
                         4 integrals
      iter     2 energy =   -1.1167593102 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.578554
      LUMO is     1 B1u =   0.671144

      total scf energy =   -1.1167593102

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):            15     3     8     8     3    15     8     8
        Maximum orthogonalization residual = 6.17482
        Minimum orthogonalization residual = 0.000266171
        The number of electrons in the projected density = 1.99971

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 68

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2scfpc3d2h
    restart_file  = basis1_h2scfpc3d2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 673492 bytes
  integral cache = 31288972 bytes
  nuclear repulsion energy =    0.7151043905

               1522546 integrals
  iter     1 energy =   -1.1254937667 delta = 7.37247e-03
               1529566 integrals
  iter     2 energy =   -1.1333320316 delta = 9.40973e-04
               1529566 integrals
  iter     3 energy =   -1.1336126257 delta = 2.69286e-04
               1529566 integrals
  iter     4 energy =   -1.1336203333 delta = 7.27174e-05
               1529566 integrals
  iter     5 energy =   -1.1336204729 delta = 1.09503e-05
               1529566 integrals
  iter     6 energy =   -1.1336204733 delta = 5.77291e-07
               1529566 integrals
  iter     7 energy =   -1.1336204733 delta = 3.65951e-08

  HOMO is     1  Ag =  -0.594908
  LUMO is     1 B1u =   0.090757

  total scf energy =   -1.1336204733

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0047657597
       2   H   0.0000000000   0.0000000000  -0.0047657597
Value of the MolecularEnergy:   -1.1336204733


  Gradient of the MolecularEnergy:
      1    0.0047657597

  Function Parameters:
    value_accuracy    = 4.359976e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.359976e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.0000000000     0.0000000000    -0.3700000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783

    Bonds:
      STRE       s1     0.74000    1    2         H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 68
    nshell = 24
    nprim  = 32
    name = "pc-3"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    H    0.000000  0.997943  0.001776  0.000230  0.000052
      2    H   -0.000000  0.997943  0.001776  0.000230  0.000052

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_h2scfpc3d2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         2.74 2.78
  NAO:                        0.08 0.08
  calc:                       2.56 2.57
    compute gradient:         1.02 1.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.05 0.05
      overlap gradient:       0.02 0.03
      two electron gradient:  0.95 0.95
        contribution:         0.83 0.83
          start thread:       0.83 0.83
          stop thread:        0.00 0.00
        setup:                0.12 0.12
    vector:                   1.54 1.54
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   1.49 1.49
        accum:                0.00 0.00
        ao_gmat:              1.30 1.31
          start thread:       1.30 1.31
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.02 0.01
        setup:                0.07 0.08
        sum:                  0.00 0.00
        symm:                 0.10 0.09
  input:                      0.10 0.13
    vector:                   0.00 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:34 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfpc3d2h.qci0000644001335200001440000000333610250460722022652 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  H 0 0  0.37
  H 0 0 -0.37

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-3
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
d2h
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfpc4augd2h.in0000644001335200001440000000263710250460722023205 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.000000000000     0.000000000000    -0.370000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-4-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfpc4augd2h.out0000644001335200001440000001714010250460722023401 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n86
  Start Time: Sun Jan  9 18:46:21 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-4-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1.65987
      Minimum orthogonalization residual = 0.340127
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 2

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 2107 bytes
      integral cache = 31997845 bytes
      nuclear repulsion energy =    0.7151043905

                         4 integrals
      iter     1 energy =   -1.1167593102 delta = 6.95656e-01
                         4 integrals
      iter     2 energy =   -1.1167593102 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.578554
      LUMO is     1 B1u =   0.671144

      total scf energy =   -1.1167593102

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):            35    11    21    21    11    35    21    21
        Maximum orthogonalization residual = 7.85918
        Minimum orthogonalization residual = 2.12984e-06
        The number of electrons in the projected density = 1.99994

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 176

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2scfpc4augd2h
    restart_file  = basis1_h2scfpc4augd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3321344 bytes
  integral cache = 28429440 bytes
  nuclear repulsion energy =    0.7151043905

              63501740 integrals
  iter     1 energy =   -1.1180447261 delta = 3.21498e-03
              63439988 integrals
  iter     2 energy =   -1.1333437514 delta = 1.83206e-03
              63769867 integrals
  iter     3 energy =   -1.1336217896 delta = 1.25765e-04
              63276308 integrals
  iter     4 energy =   -1.1336351823 delta = 2.48231e-05
              63918100 integrals
  iter     5 energy =   -1.1336358769 delta = 7.63948e-06
              63341985 integrals
  iter     6 energy =   -1.1336358907 delta = 1.48164e-06
              63995005 integrals
  iter     7 energy =   -1.1336358907 delta = 2.39917e-08

  HOMO is     1  Ag =  -0.594921
  LUMO is     2  Ag =   0.026459

  total scf energy =   -1.1336358907

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0047748079
       2   H   0.0000000000   0.0000000000  -0.0047748079
Value of the MolecularEnergy:   -1.1336358907


  Gradient of the MolecularEnergy:
      1    0.0047748079

  Function Parameters:
    value_accuracy    = 3.671925e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.671925e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.0000000000     0.0000000000    -0.3700000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783

    Bonds:
      STRE       s1     0.74000    1    2         H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 176
    nshell = 48
    nprim  = 56
    name = "pc-4-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    H    0.000000  0.997276  0.001676  0.000698  0.000339  0.000012
      2    H    0.000000  0.997276  0.001676  0.000698  0.000339  0.000012

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_h2scfpc4augd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         164.54 164.56
  NAO:                          0.56   0.56
  calc:                       163.52 163.51
    compute gradient:          55.59  55.59
      nuc rep:                  0.00   0.00
      one electron gradient:    0.80   0.79
      overlap gradient:         0.25   0.25
      two electron gradient:   54.54  54.54
        contribution:          52.20  52.20
          start thread:        52.19  52.19
          stop thread:          0.00   0.00
        setup:                  2.34   2.34
    vector:                   107.92 107.92
      density:                  0.01   0.01
      evals:                    0.03   0.03
      extrap:                   0.03   0.03
      fock:                   107.61 107.61
        accum:                  0.00   0.00
        ao_gmat:              106.18 106.17
          start thread:       106.18 106.16
          stop thread:          0.00   0.00
        init pmax:              0.01   0.00
        local data:             0.06   0.06
        setup:                  0.60   0.61
        sum:                    0.00   0.00
        symm:                   0.68   0.69
  input:                        0.46   0.48
    vector:                     0.00   0.00
      density:                  0.00   0.00
      evals:                    0.00   0.00
      extrap:                   0.00   0.00
      fock:                     0.00   0.00
        accum:                  0.00   0.00
        ao_gmat:                0.00   0.00
          start thread:         0.00   0.00
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.00   0.00
        setup:                  0.00   0.00
        sum:                    0.00   0.00
        symm:                   0.00   0.00

  End Time: Sun Jan  9 18:49:06 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfpc4augd2h.qci0000644001335200001440000000334210250460722023345 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  H 0 0  0.37
  H 0 0 -0.37

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-4-aug
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
d2h
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfpc4d2h.in0000644001335200001440000000263310250460722022504 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.000000000000     0.000000000000    -0.370000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-4"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfpc4d2h.out0000644001335200001440000001677310250460722022717 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n104
  Start Time: Sun Jan  9 18:47:16 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-4.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1.65987
      Minimum orthogonalization residual = 0.340127
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 2

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 2107 bytes
      integral cache = 31997845 bytes
      nuclear repulsion energy =    0.7151043905

                         4 integrals
      iter     1 energy =   -1.1167593102 delta = 6.95656e-01
                         4 integrals
      iter     2 energy =   -1.1167593102 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.578554
      LUMO is     1 B1u =   0.671144

      total scf energy =   -1.1167593102

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):            26     7    15    15     7    26    15    15
        Maximum orthogonalization residual = 7.31504
        Minimum orthogonalization residual = 1.46982e-05
        The number of electrons in the projected density = 1.9999

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 126

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2scfpc4d2h
    restart_file  = basis1_h2scfpc4d2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3263709 bytes
  integral cache = 28608275 bytes
  nuclear repulsion energy =    0.7151043905

              17083705 integrals
  iter     1 energy =   -1.1183965312 delta = 3.97155e-03
              17107169 integrals
  iter     2 energy =   -1.1333444622 delta = 1.78506e-03
              17115345 integrals
  iter     3 energy =   -1.1336217848 delta = 1.33039e-04
              17083757 integrals
  iter     4 energy =   -1.1336349464 delta = 3.53117e-05
              17120595 integrals
  iter     5 energy =   -1.1336356921 delta = 1.30557e-05
              17085578 integrals
  iter     6 energy =   -1.1336356983 delta = 2.10550e-06
              17128335 integrals
  iter     7 energy =   -1.1336356983 delta = 3.13891e-08

  HOMO is     1  Ag =  -0.594920
  LUMO is     1 B1u =   0.075197

  total scf energy =   -1.1336356983

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0047756830
       2   H   0.0000000000   0.0000000000  -0.0047756830
Value of the MolecularEnergy:   -1.1336356983


  Gradient of the MolecularEnergy:
      1    0.0047756830

  Function Parameters:
    value_accuracy    = 2.701781e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.701781e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.0000000000     0.0000000000    -0.3700000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783

    Bonds:
      STRE       s1     0.74000    1    2         H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 126
    nshell = 38
    nprim  = 46
    name = "pc-4"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    H    0.000000  0.997268  0.001673  0.000716  0.000331  0.000011
      2    H   -0.000000  0.997268  0.001673  0.000716  0.000331  0.000011

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_h2scfpc4d2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         39.43 39.50
  NAO:                         0.29  0.28
  calc:                       38.87 38.91
    compute gradient:         13.35 13.35
      nuc rep:                 0.00  0.00
      one electron gradient:   0.32  0.32
      overlap gradient:        0.12  0.12
      two electron gradient:  12.91 12.91
        contribution:         12.01 12.01
          start thread:       12.00 12.00
          stop thread:         0.00  0.00
        setup:                 0.90  0.91
    vector:                   25.52 25.56
      density:                 0.00  0.01
      evals:                   0.01  0.01
      extrap:                  0.03  0.02
      fock:                   25.36 25.41
        accum:                 0.00  0.00
        ao_gmat:              24.58 24.60
          start thread:       24.58 24.58
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.03  0.03
        setup:                 0.35  0.35
        sum:                   0.00  0.00
        symm:                  0.37  0.38
  input:                       0.27  0.30
    vector:                    0.00  0.00
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.00
      fock:                    0.00  0.00
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.00
          start thread:        0.00  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.00  0.00

  End Time: Sun Jan  9 18:47:55 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfpc4d2h.qci0000644001335200001440000000333610250460722022653 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  H 0 0  0.37
  H 0 0 -0.37

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-4
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
d2h
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfsto2gd2h.in0000644001335200001440000000263510250460722023056 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.000000000000     0.000000000000    -0.370000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-2G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfsto2gd2h.out0000644001335200001440000001554510250460722023263 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n95
  Start Time: Sun Jan  9 18:46:28 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-2g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1.65987
      Minimum orthogonalization residual = 0.340127
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 2

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 2107 bytes
      integral cache = 31997845 bytes
      nuclear repulsion energy =    0.7151043905

                         4 integrals
      iter     1 energy =   -1.1167593102 delta = 6.95656e-01
                         4 integrals
      iter     2 energy =   -1.1167593102 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.578554
      LUMO is     1 B1u =   0.671144

      total scf energy =   -1.1167593102

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             1     0     0     0     0     1     0     0
        Maximum orthogonalization residual = 1.65882
        Minimum orthogonalization residual = 0.341182
        The number of electrons in the projected density = 1.99549

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 2

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2scfsto2gd2h
    restart_file  = basis1_h2scfsto2gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 987 bytes
  integral cache = 31998965 bytes
  nuclear repulsion energy =    0.7151043905

                     4 integrals
  iter     1 energy =   -1.0934394813 delta = 6.96098e-01
                     4 integrals
  iter     2 energy =   -1.0934394813 delta = 0.00000e+00

  HOMO is     1  Ag =  -0.567499
  LUMO is     1 B1u =   0.684875

  total scf energy =   -1.0934394813

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0197022335
       2   H   0.0000000000   0.0000000000  -0.0197022335
Value of the MolecularEnergy:   -1.0934394813


  Gradient of the MolecularEnergy:
      1    0.0197022335

  Function Parameters:
    value_accuracy    = 0.000000e+00 (1.000000e-08) (computed)
    gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.0000000000     0.0000000000    -0.3700000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783

    Bonds:
      STRE       s1     0.74000    1    2         H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 2
    nshell = 2
    nprim  = 4
    name = "STO-2G"
  Natural Population Analysis:
     n   atom    charge     ne(S) 
      1    H    0.000000  1.000000
      2    H    0.000000  1.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_h2scfsto2gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.06 0.07
  NAO:                        0.00 0.00
  calc:                       0.00 0.01
    compute gradient:         0.00 0.00
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.00 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.05 0.06
    vector:                   0.00 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:28 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfsto2gd2h.qci0000644001335200001440000000322410250460722023217 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
STO-2G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H 0 0  0.37
  H 0 0 -0.37

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfsto3gd2h.in0000644001335200001440000000263510250460722023057 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.000000000000     0.000000000000    -0.370000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfsto3gd2h.out0000644001335200001440000001524010250460722023254 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n103
  Start Time: Sun Jan  9 18:47:02 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1.65987
      Minimum orthogonalization residual = 0.340127
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 2

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):             1     0     0     0     0     1     0     0
  Maximum orthogonalization residual = 1.65987
  Minimum orthogonalization residual = 0.340127
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 2107 bytes
      integral cache = 31997845 bytes
      nuclear repulsion energy =    0.7151043905

                         4 integrals
      iter     1 energy =   -1.1167593102 delta = 6.95656e-01
                         4 integrals
      iter     2 energy =   -1.1167593102 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.578554
      LUMO is     1 B1u =   0.671144

      total scf energy =   -1.1167593102

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 2

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2scfsto3gd2h
    restart_file  = basis1_h2scfsto3gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 2107 bytes
  integral cache = 31997845 bytes
  nuclear repulsion energy =    0.7151043905

                     4 integrals
  iter     1 energy =   -1.1167593102 delta = 6.95656e-01
                     4 integrals
  iter     2 energy =   -1.1167593102 delta = 0.00000e+00

  HOMO is     1  Ag =  -0.578554
  LUMO is     1 B1u =   0.671144

  total scf energy =   -1.1167593102

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0276795520
       2   H   0.0000000000   0.0000000000  -0.0276795520
Value of the MolecularEnergy:   -1.1167593102


  Gradient of the MolecularEnergy:
      1    0.0276795520

  Function Parameters:
    value_accuracy    = 0.000000e+00 (1.000000e-08) (computed)
    gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.0000000000     0.0000000000    -0.3700000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783

    Bonds:
      STRE       s1     0.74000    1    2         H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 2
    nshell = 2
    nprim  = 6
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S) 
      1    H    0.000000  1.000000
      2    H    0.000000  1.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_h2scfsto3gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.08 0.08
  NAO:                        0.00 0.00
  calc:                       0.01 0.01
    compute gradient:         0.01 0.00
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.00
    vector:                   0.00 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.07 0.07
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:02 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfsto3gd2h.qci0000644001335200001440000000322410250460722023220 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
STO-3G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H 0 0  0.37
  H 0 0 -0.37

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfsto3gsd2h.in0000644001335200001440000000263610250460722023243 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.000000000000     0.000000000000    -0.370000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfsto3gsd2h.out0000644001335200001440000001524510250460722023444 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n100
  Start Time: Sun Jan  9 18:46:56 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-3gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1.65987
      Minimum orthogonalization residual = 0.340127
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 2

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):             1     0     0     0     0     1     0     0
  Maximum orthogonalization residual = 1.65987
  Minimum orthogonalization residual = 0.340127
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 2107 bytes
      integral cache = 31997845 bytes
      nuclear repulsion energy =    0.7151043905

                         4 integrals
      iter     1 energy =   -1.1167593102 delta = 6.95656e-01
                         4 integrals
      iter     2 energy =   -1.1167593102 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.578554
      LUMO is     1 B1u =   0.671144

      total scf energy =   -1.1167593102

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 2

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2scfsto3gsd2h
    restart_file  = basis1_h2scfsto3gsd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 2107 bytes
  integral cache = 31997845 bytes
  nuclear repulsion energy =    0.7151043905

                     4 integrals
  iter     1 energy =   -1.1167593102 delta = 6.95656e-01
                     4 integrals
  iter     2 energy =   -1.1167593102 delta = 0.00000e+00

  HOMO is     1  Ag =  -0.578554
  LUMO is     1 B1u =   0.671144

  total scf energy =   -1.1167593102

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0276795520
       2   H   0.0000000000   0.0000000000  -0.0276795520
Value of the MolecularEnergy:   -1.1167593102


  Gradient of the MolecularEnergy:
      1    0.0276795520

  Function Parameters:
    value_accuracy    = 0.000000e+00 (1.000000e-08) (computed)
    gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.0000000000     0.0000000000    -0.3700000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783

    Bonds:
      STRE       s1     0.74000    1    2         H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 2
    nshell = 2
    nprim  = 6
    name = "STO-3G*"
  Natural Population Analysis:
     n   atom    charge     ne(S) 
      1    H    0.000000  1.000000
      2    H    0.000000  1.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_h2scfsto3gsd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.05 0.07
  NAO:                        0.00 0.00
  calc:                       0.01 0.01
    compute gradient:         0.01 0.00
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.00 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.04 0.06
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:56 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfsto3gsd2h.qci0000644001335200001440000000322510250460722023404 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
STO-3G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H 0 0  0.37
  H 0 0 -0.37

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfsto6gd2h.in0000644001335200001440000000263510250460722023062 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.000000000000     0.000000000000    -0.370000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-6G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfsto6gd2h.out0000644001335200001440000001554710250460722023271 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n94
  Start Time: Sun Jan  9 18:47:02 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-6g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1.65987
      Minimum orthogonalization residual = 0.340127
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 2

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 2107 bytes
      integral cache = 31997845 bytes
      nuclear repulsion energy =    0.7151043905

                         4 integrals
      iter     1 energy =   -1.1167593102 delta = 6.95656e-01
                         4 integrals
      iter     2 energy =   -1.1167593102 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.578554
      LUMO is     1 B1u =   0.671144

      total scf energy =   -1.1167593102

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             1     0     0     0     0     1     0     0
        Maximum orthogonalization residual = 1.65973
        Minimum orthogonalization residual = 0.340269
        The number of electrons in the projected density = 1.99954

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 2

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = basis1_h2scfsto6gd2h
    restart_file  = basis1_h2scfsto6gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 8155 bytes
  integral cache = 31991797 bytes
  nuclear repulsion energy =    0.7151043905

                     4 integrals
  iter     1 energy =   -1.1253721975 delta = 6.95716e-01
                     4 integrals
  iter     2 energy =   -1.1253721975 delta = 0.00000e+00

  HOMO is     1  Ag =  -0.582889
  LUMO is     1 B1u =   0.667941

  total scf energy =   -1.1253721975

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0294548318
       2   H   0.0000000000   0.0000000000  -0.0294548318
Value of the MolecularEnergy:   -1.1253721975


  Gradient of the MolecularEnergy:
      1    0.0294548318

  Function Parameters:
    value_accuracy    = 0.000000e+00 (1.000000e-08) (computed)
    gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.0000000000     0.0000000000    -0.3700000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783

    Bonds:
      STRE       s1     0.74000    1    2         H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 2
    nshell = 2
    nprim  = 12
    name = "STO-6G"
  Natural Population Analysis:
     n   atom    charge     ne(S) 
      1    H    0.000000  1.000000
      2    H    0.000000  1.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_h2scfsto6gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.07 0.09
  NAO:                        0.00 0.00
  calc:                       0.02 0.02
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.00
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.00
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.05 0.07
    vector:                   0.01 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:02 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_h2scfsto6gd2h.qci0000644001335200001440000000322410250460722023223 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
STO-6G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H 0 0  0.37
  H 0 0 -0.37

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf321gd2h.in0000644001335200001440000000252410250460722022554 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    He     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf321gd2h.out0000644001335200001440000001366510250460722022765 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n98
  Start Time: Sun Jan  9 18:47:36 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/3-21g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     0     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 1

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 585 bytes
      integral cache = 31999399 bytes
      nuclear repulsion energy =    0.0000000000

                         1 integrals
      iter     1 energy =   -2.8077839575 delta = 2.00000e+00
                         1 integrals
      iter     2 energy =   -2.8077839575 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.876036

      total scf energy =   -2.8077839575

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             2     0     0     0     0     0     0     0
        Maximum orthogonalization residual = 1.59522
        Minimum orthogonalization residual = 0.404784
        The number of electrons in the projected density = 1.99554

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 2

  Molecular formula He

  MPQC options:
    matrixkit     = 
    filename      = basis1_hescf321gd2h
    restart_file  = basis1_hescf321gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 595 bytes
  integral cache = 31999357 bytes
  nuclear repulsion energy =    0.0000000000

                     6 integrals
  iter     1 energy =   -2.8326336097 delta = 6.42097e-01
                     6 integrals
  iter     2 energy =   -2.8356668291 delta = 4.45442e-02
                     6 integrals
  iter     3 energy =   -2.8356798736 delta = 3.12269e-03
                     6 integrals
  iter     4 energy =   -2.8356798736 delta = 5.29045e-07

  HOMO is     1  Ag =  -0.903572
  LUMO is     2  Ag =   2.081703

  total scf energy =   -2.8356798736

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  He   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy:   -2.8356798736


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 2.920892e-12 (1.000000e-08) (computed)
    gradient_accuracy = 2.920892e-10 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: He
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    He [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
        4.00260

  GaussianBasisSet:
    nbasis = 2
    nshell = 2
    nprim  = 3
    name = "3-21G"
  Natural Population Analysis:
     n   atom    charge     ne(S) 
      1   He   -0.000000  2.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_hescf321gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.08 0.08
  NAO:                        0.00 0.00
  calc:                       0.01 0.01
    compute gradient:         0.00 0.00
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.07 0.07
    vector:                   0.00 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:36 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf321gd2h.qci0000644001335200001440000000320210250460722022714 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
3-21G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  He 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf321gsd2h.in0000644001335200001440000000252510250460722022740 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    He     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf321gsd2h.out0000644001335200001440000001367310250460722023147 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n105
  Start Time: Sun Jan  9 18:46:51 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/3-21gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     0     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 1

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 585 bytes
      integral cache = 31999399 bytes
      nuclear repulsion energy =    0.0000000000

                         1 integrals
      iter     1 energy =   -2.8077839575 delta = 2.00000e+00
                         1 integrals
      iter     2 energy =   -2.8077839575 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.876036

      total scf energy =   -2.8077839575

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             2     0     0     0     0     0     0     0
        Maximum orthogonalization residual = 1.59522
        Minimum orthogonalization residual = 0.404784
        The number of electrons in the projected density = 1.99554

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 2

  Molecular formula He

  MPQC options:
    matrixkit     = 
    filename      = basis1_hescf321gsd2h
    restart_file  = basis1_hescf321gsd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 595 bytes
  integral cache = 31999357 bytes
  nuclear repulsion energy =    0.0000000000

                     6 integrals
  iter     1 energy =   -2.8326336097 delta = 6.42097e-01
                     6 integrals
  iter     2 energy =   -2.8356668291 delta = 4.45442e-02
                     6 integrals
  iter     3 energy =   -2.8356798736 delta = 3.12269e-03
                     6 integrals
  iter     4 energy =   -2.8356798736 delta = 5.29045e-07

  HOMO is     1  Ag =  -0.903572
  LUMO is     2  Ag =   2.081703

  total scf energy =   -2.8356798736

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  He   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy:   -2.8356798736


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 2.920892e-12 (1.000000e-08) (computed)
    gradient_accuracy = 2.920892e-10 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: He
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    He [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
        4.00260

  GaussianBasisSet:
    nbasis = 2
    nshell = 2
    nprim  = 3
    name = "3-21G*"
  Natural Population Analysis:
     n   atom    charge     ne(S) 
      1   He   -0.000000  2.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_hescf321gsd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.07 0.09
  NAO:                        0.00 0.00
  calc:                       0.01 0.01
    compute gradient:         0.00 0.00
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00
  input:                      0.06 0.07
    vector:                   0.00 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:51 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf321gsd2h.qci0000644001335200001440000000320310250460722023100 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
3-21G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  He 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf321ppgd2h.in0000644001335200001440000000252610250460722023116 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    He     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21++G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf321ppgd2h.out0000644001335200001440000001367710250460722023330 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n82
  Start Time: Sun Jan  9 18:49:00 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/3-21PPg.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     0     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 1

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 585 bytes
      integral cache = 31999399 bytes
      nuclear repulsion energy =    0.0000000000

                         1 integrals
      iter     1 energy =   -2.8077839575 delta = 2.00000e+00
                         1 integrals
      iter     2 energy =   -2.8077839575 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.876036

      total scf energy =   -2.8077839575

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             2     0     0     0     0     0     0     0
        Maximum orthogonalization residual = 1.59522
        Minimum orthogonalization residual = 0.404784
        The number of electrons in the projected density = 1.99554

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 2

  Molecular formula He

  MPQC options:
    matrixkit     = 
    filename      = basis1_hescf321ppgd2h
    restart_file  = basis1_hescf321ppgd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 595 bytes
  integral cache = 31999357 bytes
  nuclear repulsion energy =    0.0000000000

                     6 integrals
  iter     1 energy =   -2.8326336097 delta = 6.42097e-01
                     6 integrals
  iter     2 energy =   -2.8356668291 delta = 4.45442e-02
                     6 integrals
  iter     3 energy =   -2.8356798736 delta = 3.12269e-03
                     6 integrals
  iter     4 energy =   -2.8356798736 delta = 5.29045e-07

  HOMO is     1  Ag =  -0.903572
  LUMO is     2  Ag =   2.081703

  total scf energy =   -2.8356798736

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  He   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy:   -2.8356798736


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 2.920892e-12 (1.000000e-08) (computed)
    gradient_accuracy = 2.920892e-10 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: He
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    He [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
        4.00260

  GaussianBasisSet:
    nbasis = 2
    nshell = 2
    nprim  = 3
    name = "3-21++G"
  Natural Population Analysis:
     n   atom    charge     ne(S) 
      1   He   -0.000000  2.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_hescf321ppgd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.08 0.07
  NAO:                        0.01 0.00
  calc:                       0.01 0.01
    compute gradient:         0.00 0.00
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.06 0.06
    vector:                   0.01 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:49:00 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf321ppgd2h.qci0000644001335200001440000000320410250460722023256 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
3-21++G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  He 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf321ppgsd2h.in0000644001335200001440000000252710250460722023302 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    He     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21++G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf321ppgsd2h.out0000644001335200001440000001370410250460722023502 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n99
  Start Time: Sun Jan  9 18:46:56 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/3-21PPgS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     0     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 1

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 585 bytes
      integral cache = 31999399 bytes
      nuclear repulsion energy =    0.0000000000

                         1 integrals
      iter     1 energy =   -2.8077839575 delta = 2.00000e+00
                         1 integrals
      iter     2 energy =   -2.8077839575 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.876036

      total scf energy =   -2.8077839575

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             2     0     0     0     0     0     0     0
        Maximum orthogonalization residual = 1.59522
        Minimum orthogonalization residual = 0.404784
        The number of electrons in the projected density = 1.99554

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 2

  Molecular formula He

  MPQC options:
    matrixkit     = 
    filename      = basis1_hescf321ppgsd2h
    restart_file  = basis1_hescf321ppgsd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 595 bytes
  integral cache = 31999357 bytes
  nuclear repulsion energy =    0.0000000000

                     6 integrals
  iter     1 energy =   -2.8326336097 delta = 6.42097e-01
                     6 integrals
  iter     2 energy =   -2.8356668291 delta = 4.45442e-02
                     6 integrals
  iter     3 energy =   -2.8356798736 delta = 3.12269e-03
                     6 integrals
  iter     4 energy =   -2.8356798736 delta = 5.29045e-07

  HOMO is     1  Ag =  -0.903572
  LUMO is     2  Ag =   2.081703

  total scf energy =   -2.8356798736

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  He   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy:   -2.8356798736


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 2.920892e-12 (1.000000e-08) (computed)
    gradient_accuracy = 2.920892e-10 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: He
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    He [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
        4.00260

  GaussianBasisSet:
    nbasis = 2
    nshell = 2
    nprim  = 3
    name = "3-21++G*"
  Natural Population Analysis:
     n   atom    charge     ne(S) 
      1   He   -0.000000  2.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_hescf321ppgsd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.07 0.08
  NAO:                        0.00 0.00
  calc:                       0.01 0.01
    compute gradient:         0.01 0.00
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.00 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.06 0.06
    vector:                   0.00 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:56 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf321ppgsd2h.qci0000644001335200001440000000320510250460722023442 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
3-21++G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  He 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf431gd2h.in0000644001335200001440000000252410250460722022556 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    He     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "4-31G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf431gd2h.out0000644001335200001440000001366510250460722022767 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n70
  Start Time: Sun Jan  9 18:48:00 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/4-31g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     0     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 1

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 585 bytes
      integral cache = 31999399 bytes
      nuclear repulsion energy =    0.0000000000

                         1 integrals
      iter     1 energy =   -2.8077839575 delta = 2.00000e+00
                         1 integrals
      iter     2 energy =   -2.8077839575 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.876036

      total scf energy =   -2.8077839575

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             2     0     0     0     0     0     0     0
        Maximum orthogonalization residual = 1.63415
        Minimum orthogonalization residual = 0.365852
        The number of electrons in the projected density = 1.99688

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 2

  Molecular formula He

  MPQC options:
    matrixkit     = 
    filename      = basis1_hescf431gd2h
    restart_file  = basis1_hescf431gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 987 bytes
  integral cache = 31998965 bytes
  nuclear repulsion energy =    0.0000000000

                     6 integrals
  iter     1 energy =   -2.8508170215 delta = 6.28631e-01
                     6 integrals
  iter     2 energy =   -2.8551348603 delta = 6.23660e-02
                     6 integrals
  iter     3 energy =   -2.8551604261 delta = 5.17281e-03
                     6 integrals
  iter     4 energy =   -2.8551604262 delta = 3.01184e-06

  HOMO is     1  Ag =  -0.914127
  LUMO is     2  Ag =   1.399859

  total scf energy =   -2.8551604262

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  He   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy:   -2.8551604262


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 4.347975e-11 (1.000000e-08) (computed)
    gradient_accuracy = 4.347975e-09 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: He
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    He [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
        4.00260

  GaussianBasisSet:
    nbasis = 2
    nshell = 2
    nprim  = 4
    name = "4-31G"
  Natural Population Analysis:
     n   atom    charge     ne(S) 
      1   He   -0.000000  2.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_hescf431gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.06 0.07
  NAO:                        0.00 0.00
  calc:                       0.01 0.01
    compute gradient:         0.00 0.00
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.05 0.06
    vector:                   0.00 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:00 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf431gd2h.qci0000644001335200001440000000320210250460722022716 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
4-31G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  He 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf6311gd2h.in0000644001335200001440000000252510250460722022642 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    He     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf6311gd2h.out0000644001335200001440000001416210250460722023043 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n103
  Start Time: Sun Jan  9 18:47:04 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/6-311g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     0     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 1

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 585 bytes
      integral cache = 31999399 bytes
      nuclear repulsion energy =    0.0000000000

                         1 integrals
      iter     1 energy =   -2.8077839575 delta = 2.00000e+00
                         1 integrals
      iter     2 energy =   -2.8077839575 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.876036

      total scf energy =   -2.8077839575

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             3     0     0     0     0     0     0     0
        Maximum orthogonalization residual = 2.19085
        Minimum orthogonalization residual = 0.135706
        The number of electrons in the projected density = 1.99905

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 3

  Molecular formula He

  MPQC options:
    matrixkit     = 
    filename      = basis1_hescf6311gd2h
    restart_file  = basis1_hescf6311gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 1502 bytes
  integral cache = 31998402 bytes
  nuclear repulsion energy =    0.0000000000

                    21 integrals
  iter     1 energy =   -2.8457545724 delta = 3.50858e-01
                    21 integrals
  iter     2 energy =   -2.8596102994 delta = 8.50072e-02
                    21 integrals
  iter     3 energy =   -2.8598948639 delta = 1.41711e-02
                    21 integrals
  iter     4 energy =   -2.8598954241 delta = 6.34882e-04
                    21 integrals
  iter     5 energy =   -2.8598954246 delta = 1.82596e-05
                    21 integrals
  iter     6 energy =   -2.8598954246 delta = 1.08648e-08

  HOMO is     1  Ag =  -0.916871
  LUMO is     2  Ag =   0.829434

  total scf energy =   -2.8598954246

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  He   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy:   -2.8598954246


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 4.498540e-13 (1.000000e-08) (computed)
    gradient_accuracy = 4.498540e-11 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: He
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    He [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
        4.00260

  GaussianBasisSet:
    nbasis = 3
    nshell = 3
    nprim  = 5
    name = "6-311G"
  Natural Population Analysis:
     n   atom    charge     ne(S) 
      1   He    0.000000  2.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_hescf6311gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.09 0.09
  NAO:                        0.01 0.00
  calc:                       0.01 0.02
    compute gradient:         0.00 0.00
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.07 0.07
    vector:                   0.00 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:04 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf6311gd2h.qci0000644001335200001440000000320310250460722023002 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-311G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  He 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf6311gsd2h.in0000644001335200001440000000252610250460722023026 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    He     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf6311gsd2h.out0000644001335200001440000001416710250460722023233 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n100
  Start Time: Sun Jan  9 18:46:59 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/6-311gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     0     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 1

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 585 bytes
      integral cache = 31999399 bytes
      nuclear repulsion energy =    0.0000000000

                         1 integrals
      iter     1 energy =   -2.8077839575 delta = 2.00000e+00
                         1 integrals
      iter     2 energy =   -2.8077839575 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.876036

      total scf energy =   -2.8077839575

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             3     0     0     0     0     0     0     0
        Maximum orthogonalization residual = 2.19085
        Minimum orthogonalization residual = 0.135706
        The number of electrons in the projected density = 1.99905

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 3

  Molecular formula He

  MPQC options:
    matrixkit     = 
    filename      = basis1_hescf6311gsd2h
    restart_file  = basis1_hescf6311gsd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 1502 bytes
  integral cache = 31998402 bytes
  nuclear repulsion energy =    0.0000000000

                    21 integrals
  iter     1 energy =   -2.8457545724 delta = 3.50858e-01
                    21 integrals
  iter     2 energy =   -2.8596102994 delta = 8.50072e-02
                    21 integrals
  iter     3 energy =   -2.8598948639 delta = 1.41711e-02
                    21 integrals
  iter     4 energy =   -2.8598954241 delta = 6.34882e-04
                    21 integrals
  iter     5 energy =   -2.8598954246 delta = 1.82596e-05
                    21 integrals
  iter     6 energy =   -2.8598954246 delta = 1.08648e-08

  HOMO is     1  Ag =  -0.916871
  LUMO is     2  Ag =   0.829434

  total scf energy =   -2.8598954246

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  He   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy:   -2.8598954246


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 4.498540e-13 (1.000000e-08) (computed)
    gradient_accuracy = 4.498540e-11 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: He
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    He [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
        4.00260

  GaussianBasisSet:
    nbasis = 3
    nshell = 3
    nprim  = 5
    name = "6-311G*"
  Natural Population Analysis:
     n   atom    charge     ne(S) 
      1   He    0.000000  2.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_hescf6311gsd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.10 0.11
  NAO:                        0.01 0.00
  calc:                       0.01 0.02
    compute gradient:         0.00 0.00
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00
  input:                      0.08 0.09
    vector:                   0.00 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:59 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf6311gsd2h.qci0000644001335200001440000000320410250460722023166 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-311G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  He 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf6311gssd2h.in0000644001335200001440000000252710250460722023212 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    He     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf6311gssd2h.out0000644001335200001440000001406410250460722023412 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n94
  Start Time: Sun Jan  9 18:47:04 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/6-311gSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     0     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 1

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 585 bytes
      integral cache = 31999399 bytes
      nuclear repulsion energy =    0.0000000000

                         1 integrals
      iter     1 energy =   -2.8077839575 delta = 2.00000e+00
                         1 integrals
      iter     2 energy =   -2.8077839575 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.876036

      total scf energy =   -2.8077839575

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             3     0     0     0     0     1     1     1
        Maximum orthogonalization residual = 2.19085
        Minimum orthogonalization residual = 0.135706
        The number of electrons in the projected density = 1.99905

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 6

  Molecular formula He

  MPQC options:
    matrixkit     = 
    filename      = basis1_hescf6311gssd2h
    restart_file  = basis1_hescf6311gssd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 6858 bytes
  integral cache = 31992806 bytes
  nuclear repulsion energy =    0.0000000000

                   183 integrals
  iter     1 energy =   -2.8457545724 delta = 1.87541e-01
                   183 integrals
  iter     2 energy =   -2.8596102994 delta = 4.54383e-02
                   183 integrals
  iter     3 energy =   -2.8598948639 delta = 7.57479e-03
                   183 integrals
  iter     4 energy =   -2.8598954241 delta = 3.39359e-04
                   183 integrals
  iter     5 energy =   -2.8598954246 delta = 9.76015e-06

  HOMO is     1  Ag =  -0.916871
  LUMO is     2  Ag =   0.829434

  total scf energy =   -2.8598954246

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  He   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy:   -2.8598954246


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 5.807468e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.807468e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: He
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    He [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
        4.00260

  GaussianBasisSet:
    nbasis = 6
    nshell = 4
    nprim  = 6
    name = "6-311G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   He    0.000000  2.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_hescf6311gssd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.11 0.10
  NAO:                        0.01 0.01
  calc:                       0.03 0.03
    compute gradient:         0.00 0.00
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.03 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.07 0.07
    vector:                   0.01 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:47:04 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf6311gssd2h.qci0000644001335200001440000000320510250460722023352 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-311G**
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  He 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf6311ppgssd2h.in0000644001335200001440000000253110250460722023545 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    He     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf6311ppgssd2h.out0000644001335200001440000001407610250460722023755 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n98
  Start Time: Sun Jan  9 18:47:38 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/6-311PPgSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     0     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 1

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 585 bytes
      integral cache = 31999399 bytes
      nuclear repulsion energy =    0.0000000000

                         1 integrals
      iter     1 energy =   -2.8077839575 delta = 2.00000e+00
                         1 integrals
      iter     2 energy =   -2.8077839575 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.876036

      total scf energy =   -2.8077839575

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             3     0     0     0     0     1     1     1
        Maximum orthogonalization residual = 2.19085
        Minimum orthogonalization residual = 0.135706
        The number of electrons in the projected density = 1.99905

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 6

  Molecular formula He

  MPQC options:
    matrixkit     = 
    filename      = basis1_hescf6311ppgssd2h
    restart_file  = basis1_hescf6311ppgssd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 6858 bytes
  integral cache = 31992806 bytes
  nuclear repulsion energy =    0.0000000000

                   183 integrals
  iter     1 energy =   -2.8457545724 delta = 1.87541e-01
                   183 integrals
  iter     2 energy =   -2.8596102994 delta = 4.54383e-02
                   183 integrals
  iter     3 energy =   -2.8598948639 delta = 7.57479e-03
                   183 integrals
  iter     4 energy =   -2.8598954241 delta = 3.39359e-04
                   183 integrals
  iter     5 energy =   -2.8598954246 delta = 9.76015e-06

  HOMO is     1  Ag =  -0.916871
  LUMO is     2  Ag =   0.829434

  total scf energy =   -2.8598954246

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  He   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy:   -2.8598954246


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 5.807468e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.807468e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: He
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    He [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
        4.00260

  GaussianBasisSet:
    nbasis = 6
    nshell = 4
    nprim  = 6
    name = "6-311++G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   He    0.000000  2.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_hescf6311ppgssd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.08 0.11
  NAO:                        0.01 0.01
  calc:                       0.02 0.03
    compute gradient:         0.00 0.00
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.05 0.08
    vector:                   0.01 0.00
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:38 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf6311ppgssd2h.qci0000644001335200001440000000320710250460722023714 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-311++G**
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  He 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf631gd2h.in0000644001335200001440000000252410250460722022560 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    He     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf631gd2h.out0000644001335200001440000001366510250460722022771 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n82
  Start Time: Sun Jan  9 18:49:03 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/6-31g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     0     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 1

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 585 bytes
      integral cache = 31999399 bytes
      nuclear repulsion energy =    0.0000000000

                         1 integrals
      iter     1 energy =   -2.8077839575 delta = 2.00000e+00
                         1 integrals
      iter     2 energy =   -2.8077839575 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.876036

      total scf energy =   -2.8077839575

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             2     0     0     0     0     0     0     0
        Maximum orthogonalization residual = 1.63415
        Minimum orthogonalization residual = 0.365852
        The number of electrons in the projected density = 1.99688

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 2

  Molecular formula He

  MPQC options:
    matrixkit     = 
    filename      = basis1_hescf631gd2h
    restart_file  = basis1_hescf631gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 987 bytes
  integral cache = 31998965 bytes
  nuclear repulsion energy =    0.0000000000

                     6 integrals
  iter     1 energy =   -2.8508170215 delta = 6.28631e-01
                     6 integrals
  iter     2 energy =   -2.8551348603 delta = 6.23660e-02
                     6 integrals
  iter     3 energy =   -2.8551604261 delta = 5.17281e-03
                     6 integrals
  iter     4 energy =   -2.8551604262 delta = 3.01184e-06

  HOMO is     1  Ag =  -0.914127
  LUMO is     2  Ag =   1.399859

  total scf energy =   -2.8551604262

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  He   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy:   -2.8551604262


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 4.347975e-11 (1.000000e-08) (computed)
    gradient_accuracy = 4.347975e-09 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: He
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    He [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
        4.00260

  GaussianBasisSet:
    nbasis = 2
    nshell = 2
    nprim  = 4
    name = "6-31G"
  Natural Population Analysis:
     n   atom    charge     ne(S) 
      1   He   -0.000000  2.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_hescf631gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.08 0.08
  NAO:                        0.00 0.00
  calc:                       0.01 0.01
    compute gradient:         0.00 0.00
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.07 0.07
    vector:                   0.00 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:49:03 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf631gd2h.qci0000644001335200001440000000320210250460722022720 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  He 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf631gsd2h.in0000644001335200001440000000252510250460722022744 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    He     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf631gsd2h.out0000644001335200001440000001367310250460722023153 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n105
  Start Time: Sun Jan  9 18:46:53 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     0     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 1

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 585 bytes
      integral cache = 31999399 bytes
      nuclear repulsion energy =    0.0000000000

                         1 integrals
      iter     1 energy =   -2.8077839575 delta = 2.00000e+00
                         1 integrals
      iter     2 energy =   -2.8077839575 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.876036

      total scf energy =   -2.8077839575

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             2     0     0     0     0     0     0     0
        Maximum orthogonalization residual = 1.63415
        Minimum orthogonalization residual = 0.365852
        The number of electrons in the projected density = 1.99688

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 2

  Molecular formula He

  MPQC options:
    matrixkit     = 
    filename      = basis1_hescf631gsd2h
    restart_file  = basis1_hescf631gsd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 987 bytes
  integral cache = 31998965 bytes
  nuclear repulsion energy =    0.0000000000

                     6 integrals
  iter     1 energy =   -2.8508170215 delta = 6.28631e-01
                     6 integrals
  iter     2 energy =   -2.8551348603 delta = 6.23660e-02
                     6 integrals
  iter     3 energy =   -2.8551604261 delta = 5.17281e-03
                     6 integrals
  iter     4 energy =   -2.8551604262 delta = 3.01184e-06

  HOMO is     1  Ag =  -0.914127
  LUMO is     2  Ag =   1.399859

  total scf energy =   -2.8551604262

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  He   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy:   -2.8551604262


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 4.347975e-11 (1.000000e-08) (computed)
    gradient_accuracy = 4.347975e-09 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: He
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    He [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
        4.00260

  GaussianBasisSet:
    nbasis = 2
    nshell = 2
    nprim  = 4
    name = "6-31G*"
  Natural Population Analysis:
     n   atom    charge     ne(S) 
      1   He   -0.000000  2.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_hescf631gsd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.08 0.08
  NAO:                        0.00 0.00
  calc:                       0.01 0.01
    compute gradient:         0.01 0.00
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.00 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.07 0.07
    vector:                   0.00 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:53 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf631gsd2h.qci0000644001335200001440000000320310250460722023104 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  He 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf631gssd2h.in0000644001335200001440000000252610250460722023130 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    He     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf631gssd2h.out0000644001335200001440000001372410250460722023333 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n99
  Start Time: Sun Jan  9 18:46:58 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/6-31gSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     0     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 1

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 585 bytes
      integral cache = 31999399 bytes
      nuclear repulsion energy =    0.0000000000

                         1 integrals
      iter     1 energy =   -2.8077839575 delta = 2.00000e+00
                         1 integrals
      iter     2 energy =   -2.8077839575 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.876036

      total scf energy =   -2.8077839575

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             2     0     0     0     0     1     1     1
        Maximum orthogonalization residual = 1.63415
        Minimum orthogonalization residual = 0.365852
        The number of electrons in the projected density = 1.99688

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 5

  Molecular formula He

  MPQC options:
    matrixkit     = 
    filename      = basis1_hescf631gssd2h
    restart_file  = basis1_hescf631gssd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 6230 bytes
  integral cache = 31993530 bytes
  nuclear repulsion energy =    0.0000000000

                    78 integrals
  iter     1 energy =   -2.8508170215 delta = 2.81132e-01
                    78 integrals
  iter     2 energy =   -2.8551348603 delta = 2.78909e-02
                    78 integrals
  iter     3 energy =   -2.8551604261 delta = 2.31335e-03
                    78 integrals
  iter     4 energy =   -2.8551604262 delta = 1.34693e-06

  HOMO is     1  Ag =  -0.914127
  LUMO is     2  Ag =   1.399859

  total scf energy =   -2.8551604262

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  He   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy:   -2.8551604262


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 1.944473e-11 (1.000000e-08) (computed)
    gradient_accuracy = 1.944473e-09 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: He
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    He [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
        4.00260

  GaussianBasisSet:
    nbasis = 5
    nshell = 3
    nprim  = 5
    name = "6-31G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   He   -0.000000  2.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_hescf631gssd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.08 0.10
  NAO:                        0.01 0.00
  calc:                       0.02 0.02
    compute gradient:         0.00 0.00
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.01 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00
  input:                      0.05 0.08
    vector:                   0.01 0.00
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:58 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf631gssd2h.qci0000644001335200001440000000320410250460722023270 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31G**
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  He 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf631ppgd2h.in0000644001335200001440000000252610250460722023122 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    He     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf631ppgd2h.out0000644001335200001440000001367710250460723023335 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n70
  Start Time: Sun Jan  9 18:48:02 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPg.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     0     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 1

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 585 bytes
      integral cache = 31999399 bytes
      nuclear repulsion energy =    0.0000000000

                         1 integrals
      iter     1 energy =   -2.8077839575 delta = 2.00000e+00
                         1 integrals
      iter     2 energy =   -2.8077839575 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.876036

      total scf energy =   -2.8077839575

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             2     0     0     0     0     0     0     0
        Maximum orthogonalization residual = 1.63415
        Minimum orthogonalization residual = 0.365852
        The number of electrons in the projected density = 1.99688

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 2

  Molecular formula He

  MPQC options:
    matrixkit     = 
    filename      = basis1_hescf631ppgd2h
    restart_file  = basis1_hescf631ppgd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 987 bytes
  integral cache = 31998965 bytes
  nuclear repulsion energy =    0.0000000000

                     6 integrals
  iter     1 energy =   -2.8508170215 delta = 6.28631e-01
                     6 integrals
  iter     2 energy =   -2.8551348603 delta = 6.23660e-02
                     6 integrals
  iter     3 energy =   -2.8551604261 delta = 5.17281e-03
                     6 integrals
  iter     4 energy =   -2.8551604262 delta = 3.01184e-06

  HOMO is     1  Ag =  -0.914127
  LUMO is     2  Ag =   1.399859

  total scf energy =   -2.8551604262

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  He   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy:   -2.8551604262


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 4.347975e-11 (1.000000e-08) (computed)
    gradient_accuracy = 4.347975e-09 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: He
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    He [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
        4.00260

  GaussianBasisSet:
    nbasis = 2
    nshell = 2
    nprim  = 4
    name = "6-31++G"
  Natural Population Analysis:
     n   atom    charge     ne(S) 
      1   He   -0.000000  2.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_hescf631ppgd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.08 0.09
  NAO:                        0.00 0.00
  calc:                       0.02 0.01
    compute gradient:         0.00 0.00
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.06 0.08
    vector:                   0.00 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:02 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf631ppgd2h.qci0000644001335200001440000000320410250460723023263 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31++G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  He 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf631ppgsd2h.in0000644001335200001440000000252710250460723023307 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    He     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf631ppgsd2h.out0000644001335200001440000001370510250460723023510 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n107
  Start Time: Sun Jan  9 18:47:50 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPgS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     0     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 1

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 585 bytes
      integral cache = 31999399 bytes
      nuclear repulsion energy =    0.0000000000

                         1 integrals
      iter     1 energy =   -2.8077839575 delta = 2.00000e+00
                         1 integrals
      iter     2 energy =   -2.8077839575 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.876036

      total scf energy =   -2.8077839575

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             2     0     0     0     0     0     0     0
        Maximum orthogonalization residual = 1.63415
        Minimum orthogonalization residual = 0.365852
        The number of electrons in the projected density = 1.99688

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 2

  Molecular formula He

  MPQC options:
    matrixkit     = 
    filename      = basis1_hescf631ppgsd2h
    restart_file  = basis1_hescf631ppgsd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 987 bytes
  integral cache = 31998965 bytes
  nuclear repulsion energy =    0.0000000000

                     6 integrals
  iter     1 energy =   -2.8508170215 delta = 6.28631e-01
                     6 integrals
  iter     2 energy =   -2.8551348603 delta = 6.23660e-02
                     6 integrals
  iter     3 energy =   -2.8551604261 delta = 5.17281e-03
                     6 integrals
  iter     4 energy =   -2.8551604262 delta = 3.01184e-06

  HOMO is     1  Ag =  -0.914127
  LUMO is     2  Ag =   1.399859

  total scf energy =   -2.8551604262

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  He   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy:   -2.8551604262


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 4.347975e-11 (1.000000e-08) (computed)
    gradient_accuracy = 4.347975e-09 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: He
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    He [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
        4.00260

  GaussianBasisSet:
    nbasis = 2
    nshell = 2
    nprim  = 4
    name = "6-31++G*"
  Natural Population Analysis:
     n   atom    charge     ne(S) 
      1   He   -0.000000  2.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_hescf631ppgsd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.06 0.09
  NAO:                        0.01 0.00
  calc:                       0.01 0.01
    compute gradient:         0.00 0.00
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00
  input:                      0.04 0.08
    vector:                   0.01 0.00
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:50 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf631ppgsd2h.qci0000644001335200001440000000320510250460723023447 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31++G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  He 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf631ppgssd2h.in0000644001335200001440000000253010250460723023464 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    He     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf631ppgssd2h.out0000644001335200001440000001371110250460723023670 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n95
  Start Time: Sun Jan  9 18:46:32 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPgSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     0     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 1

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 585 bytes
      integral cache = 31999399 bytes
      nuclear repulsion energy =    0.0000000000

                         1 integrals
      iter     1 energy =   -2.8077839575 delta = 2.00000e+00
                         1 integrals
      iter     2 energy =   -2.8077839575 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.876036

      total scf energy =   -2.8077839575

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             2     0     0     0     0     0     0     0
        Maximum orthogonalization residual = 1.63415
        Minimum orthogonalization residual = 0.365852
        The number of electrons in the projected density = 1.99688

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 2

  Molecular formula He

  MPQC options:
    matrixkit     = 
    filename      = basis1_hescf631ppgssd2h
    restart_file  = basis1_hescf631ppgssd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 987 bytes
  integral cache = 31998965 bytes
  nuclear repulsion energy =    0.0000000000

                     6 integrals
  iter     1 energy =   -2.8508170215 delta = 6.28631e-01
                     6 integrals
  iter     2 energy =   -2.8551348603 delta = 6.23660e-02
                     6 integrals
  iter     3 energy =   -2.8551604261 delta = 5.17281e-03
                     6 integrals
  iter     4 energy =   -2.8551604262 delta = 3.01184e-06

  HOMO is     1  Ag =  -0.914127
  LUMO is     2  Ag =   1.399859

  total scf energy =   -2.8551604262

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  He   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy:   -2.8551604262


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 4.347975e-11 (1.000000e-08) (computed)
    gradient_accuracy = 4.347975e-09 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: He
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    He [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
        4.00260

  GaussianBasisSet:
    nbasis = 2
    nshell = 2
    nprim  = 4
    name = "6-31++G**"
  Natural Population Analysis:
     n   atom    charge     ne(S) 
      1   He   -0.000000  2.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_hescf631ppgssd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.07 0.09
  NAO:                        0.00 0.00
  calc:                       0.01 0.01
    compute gradient:         0.00 0.00
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00
  input:                      0.06 0.07
    vector:                   0.00 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:32 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescf631ppgssd2h.qci0000644001335200001440000000320610250460723023633 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31++G**
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  He 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescfaugccpv5zd2h.in0000644001335200001440000000253210250460723024007 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    He     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pV5Z"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescfaugccpv5zd2h.out0000644001335200001440000001447210250460723024216 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n106
  Start Time: Sun Jan  9 18:46:56 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pv5z.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     0     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 1

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 585 bytes
      integral cache = 31999399 bytes
      nuclear repulsion energy =    0.0000000000

                         1 integrals
      iter     1 energy =   -2.8077839575 delta = 2.00000e+00
                         1 integrals
      iter     2 energy =   -2.8077839575 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.876036

      total scf energy =   -2.8077839575

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):            20     8     8     8     3    11    11    11
        Maximum orthogonalization residual = 3.3851
        Minimum orthogonalization residual = 0.0156805
        The number of electrons in the projected density = 1.99942

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 80

  Molecular formula He

  MPQC options:
    matrixkit     = 
    filename      = basis1_hescfaugccpv5zd2h
    restart_file  = basis1_hescfaugccpv5zd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3174162 bytes
  integral cache = 28773998 bytes
  nuclear repulsion energy =    0.0000000000

                168223 integrals
  iter     1 energy =   -2.8422387934 delta = 1.12945e-02
                171606 integrals
  iter     2 energy =   -2.8612724077 delta = 1.62976e-03
                170302 integrals
  iter     3 energy =   -2.8616132302 delta = 3.92593e-04
                171750 integrals
  iter     4 energy =   -2.8616267761 delta = 1.06149e-04
                166036 integrals
  iter     5 energy =   -2.8616269292 delta = 1.38645e-05
                171750 integrals
  iter     6 energy =   -2.8616269292 delta = 2.05792e-07
                163146 integrals
  iter     7 energy =   -2.8616269292 delta = 3.78065e-08

  HOMO is     1  Ag =  -0.917946
  LUMO is     2  Ag =   0.091581

  total scf energy =   -2.8616269292

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  He   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy:   -2.8616269292


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 1.067803e-11 (1.000000e-08) (computed)
    gradient_accuracy = 1.067803e-09 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: He
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    He [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
        4.00260

  GaussianBasisSet:
    nbasis = 80
    nshell = 20
    nprim  = 23
    name = "aug-cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1   He   -0.000000  2.000000  0.000000  0.000000  0.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_hescfaugccpv5zd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         2.87 2.90
  NAO:                        0.22 0.22
  calc:                       2.25 2.25
    compute gradient:         0.80 0.80
      nuc rep:                0.00 0.00
      one electron gradient:  0.08 0.09
      overlap gradient:       0.09 0.09
      two electron gradient:  0.63 0.63
        contribution:         0.02 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.61 0.61
    vector:                   1.45 1.45
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.00 0.01
      fock:                   1.38 1.37
        accum:                0.00 0.00
        ao_gmat:              0.21 0.22
          start thread:       0.21 0.22
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.04 0.01
        setup:                0.51 0.53
        sum:                  0.00 0.00
        symm:                 0.55 0.54
  input:                      0.40 0.43
    vector:                   0.00 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:59 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescfaugccpv5zd2h.qci0000644001335200001440000000321010250460723024147 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
aug-cc-pV5Z
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  He 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescfaugccpvdzd2h.in0000644001335200001440000000253210250460723024066 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    He     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescfaugccpvdzd2h.out0000644001335200001440000001410010250460723024261 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n92
  Start Time: Sun Jan  9 18:46:37 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     0     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 1

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 585 bytes
      integral cache = 31999399 bytes
      nuclear repulsion energy =    0.0000000000

                         1 integrals
      iter     1 energy =   -2.8077839575 delta = 2.00000e+00
                         1 integrals
      iter     2 energy =   -2.8077839575 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.876036

      total scf energy =   -2.8077839575

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             3     0     0     0     0     2     2     2
        Maximum orthogonalization residual = 2.09594
        Minimum orthogonalization residual = 0.175427
        The number of electrons in the projected density = 1.99757

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 9

  Molecular formula He

  MPQC options:
    matrixkit     = 
    filename      = basis1_hescfaugccpvdzd2h
    restart_file  = basis1_hescfaugccpvdzd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 7599 bytes
  integral cache = 31991681 bytes
  nuclear repulsion energy =    0.0000000000

                   462 integrals
  iter     1 energy =   -2.8502893235 delta = 1.65323e-01
                   480 integrals
  iter     2 energy =   -2.8555363160 delta = 1.33827e-02
                   480 integrals
  iter     3 energy =   -2.8556983383 delta = 2.91722e-03
                   480 integrals
  iter     4 energy =   -2.8557046676 delta = 8.23685e-04
                   480 integrals
  iter     5 energy =   -2.8557046677 delta = 2.87197e-06

  HOMO is     1  Ag =  -0.917124
  LUMO is     2  Ag =   0.174366

  total scf energy =   -2.8557046677

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  He   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy:   -2.8557046677


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 8.407132e-09 (1.000000e-08) (computed)
    gradient_accuracy = 8.407132e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: He
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    He [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
        4.00260

  GaussianBasisSet:
    nbasis = 9
    nshell = 5
    nprim  = 7
    name = "aug-cc-pVDZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   He    0.000000  2.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_hescfaugccpvdzd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.13 0.14
  NAO:                        0.01 0.01
  calc:                       0.04 0.04
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.03 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.03 0.01
  input:                      0.08 0.09
    vector:                   0.00 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:37 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescfaugccpvdzd2h.qci0000644001335200001440000000321010250460723024226 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
aug-cc-pVDZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  He 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescfaugccpvqzd2h.in0000644001335200001440000000253210250460723024103 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    He     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pVQZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescfaugccpvqzd2h.out0000644001335200001440000001444610250460723024313 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n100
  Start Time: Sun Jan  9 18:47:01 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvqz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     0     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 1

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 585 bytes
      integral cache = 31999399 bytes
      nuclear repulsion energy =    0.0000000000

                         1 integrals
      iter     1 energy =   -2.8077839575 delta = 2.00000e+00
                         1 integrals
      iter     2 energy =   -2.8077839575 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.876036

      total scf energy =   -2.8077839575

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):            11     3     3     3     2     8     8     8
        Maximum orthogonalization residual = 3.01203
        Minimum orthogonalization residual = 0.0314085
        The number of electrons in the projected density = 1.99929

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 46

  Molecular formula He

  MPQC options:
    matrixkit     = 
    filename      = basis1_hescfaugccpvqzd2h
    restart_file  = basis1_hescfaugccpvqzd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 632057 bytes
  integral cache = 31350647 bytes
  nuclear repulsion energy =    0.0000000000

                 38526 integrals
  iter     1 energy =   -2.8459391185 delta = 2.13206e-02
                 38526 integrals
  iter     2 energy =   -2.8611708360 delta = 3.24597e-03
                 37718 integrals
  iter     3 energy =   -2.8615119179 delta = 8.36694e-04
                 38905 integrals
  iter     4 energy =   -2.8615219876 delta = 1.87539e-04
                 38905 integrals
  iter     5 energy =   -2.8615219954 delta = 4.18430e-06
                 38430 integrals
  iter     6 energy =   -2.8615219956 delta = 7.30180e-07
                 38905 integrals
  iter     7 energy =   -2.8615219956 delta = 4.14939e-08

  HOMO is     1  Ag =  -0.917932
  LUMO is     2  Ag =   0.098748

  total scf energy =   -2.8615219956

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  He   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy:   -2.8615219956


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 2.292003e-11 (1.000000e-08) (computed)
    gradient_accuracy = 2.292003e-09 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: He
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    He [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
        4.00260

  GaussianBasisSet:
    nbasis = 46
    nshell = 14
    nprim  = 17
    name = "aug-cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1   He    0.000000  2.000000  0.000000  0.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_hescfaugccpvqzd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.62 0.64
  NAO:                        0.06 0.05
  calc:                       0.43 0.43
    compute gradient:         0.12 0.12
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.02 0.02
      two electron gradient:  0.08 0.08
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.08 0.08
    vector:                   0.31 0.31
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.28 0.28
        accum:                0.00 0.00
        ao_gmat:              0.06 0.05
          start thread:       0.06 0.05
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.10 0.10
        sum:                  0.00 0.00
        symm:                 0.10 0.11
  input:                      0.13 0.16
    vector:                   0.00 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:02 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescfaugccpvqzd2h.qci0000644001335200001440000000321010250460723024243 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
aug-cc-pVQZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  He 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescfaugccpvtzd2h.in0000644001335200001440000000253210250460723024106 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    He     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pVTZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescfaugccpvtzd2h.out0000644001335200001440000001426410250460723024314 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n94
  Start Time: Sun Jan  9 18:47:07 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvtz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     0     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 1

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 585 bytes
      integral cache = 31999399 bytes
      nuclear repulsion energy =    0.0000000000

                         1 integrals
      iter     1 energy =   -2.8077839575 delta = 2.00000e+00
                         1 integrals
      iter     2 energy =   -2.8077839575 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.876036

      total scf energy =   -2.8077839575

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             8     2     2     2     0     3     3     3
        Maximum orthogonalization residual = 2.58878
        Minimum orthogonalization residual = 0.0701101
        The number of electrons in the projected density = 1.99904

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 23

  Molecular formula He

  MPQC options:
    matrixkit     = 
    filename      = basis1_hescfaugccpvtzd2h
    restart_file  = basis1_hescfaugccpvtzd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 88717 bytes
  integral cache = 31906867 bytes
  nuclear repulsion energy =    0.0000000000

                  5828 integrals
  iter     1 energy =   -2.8520289659 delta = 5.03781e-02
                  5828 integrals
  iter     2 energy =   -2.8608491457 delta = 1.05700e-02
                  5998 integrals
  iter     3 energy =   -2.8611810241 delta = 1.88943e-03
                  6047 integrals
  iter     4 energy =   -2.8611833826 delta = 1.12965e-04
                  6047 integrals
  iter     5 energy =   -2.8611834261 delta = 2.09173e-05
                  6047 integrals
  iter     6 energy =   -2.8611834261 delta = 3.63055e-07

  HOMO is     1  Ag =  -0.917868
  LUMO is     2  Ag =   0.110537

  total scf energy =   -2.8611834261

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  He   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy:   -2.8611834261


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 2.198360e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.198360e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: He
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    He [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
        4.00260

  GaussianBasisSet:
    nbasis = 23
    nshell = 9
    nprim  = 12
    name = "aug-cc-pVTZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   He   -0.000000  2.000000  0.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_hescfaugccpvtzd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.21 0.23
  NAO:                        0.02 0.02
  calc:                       0.10 0.10
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.01
      two electron gradient:  0.01 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.08 0.08
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.07 0.06
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.02
        sum:                  0.00 0.00
        symm:                 0.04 0.03
  input:                      0.09 0.11
    vector:                   0.00 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:07 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescfaugccpvtzd2h.qci0000644001335200001440000000321010250460723024246 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
aug-cc-pVTZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  He 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescfccpv5zd2h.in0000644001335200001440000000252610250460723023315 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    He     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pV5Z"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescfccpv5zd2h.out0000644001335200001440000001431610250460723023516 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n103
  Start Time: Sun Jan  9 18:47:07 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/cc-pv5z.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     0     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 1

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 585 bytes
      integral cache = 31999399 bytes
      nuclear repulsion energy =    0.0000000000

                         1 integrals
      iter     1 energy =   -2.8077839575 delta = 2.00000e+00
                         1 integrals
      iter     2 energy =   -2.8077839575 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.876036

      total scf energy =   -2.8077839575

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):            14     5     5     5     2     8     8     8
        Maximum orthogonalization residual = 3.16704
        Minimum orthogonalization residual = 0.0207683
        The number of electrons in the projected density = 1.9993

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 55

  Molecular formula He

  MPQC options:
    matrixkit     = 
    filename      = basis1_hescfccpv5zd2h
    restart_file  = basis1_hescfccpv5zd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3162552 bytes
  integral cache = 28812808 bytes
  nuclear repulsion energy =    0.0000000000

                 56623 integrals
  iter     1 energy =   -2.8417763616 delta = 1.67990e-02
                 56770 integrals
  iter     2 energy =   -2.8612760962 delta = 2.99543e-03
                 56000 integrals
  iter     3 energy =   -2.8616124371 delta = 7.46895e-04
                 56770 integrals
  iter     4 energy =   -2.8616247759 delta = 2.03101e-04
                 56770 integrals
  iter     5 energy =   -2.8616248346 delta = 1.95378e-05
                 56770 integrals
  iter     6 energy =   -2.8616248346 delta = 2.82775e-08

  HOMO is     1  Ag =  -0.917919
  LUMO is     2  Ag =   0.406677

  total scf energy =   -2.8616248346

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  He   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy:   -2.8616248346


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 9.386923e-10 (1.000000e-08) (computed)
    gradient_accuracy = 9.386923e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: He
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    He [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
        4.00260

  GaussianBasisSet:
    nbasis = 55
    nshell = 15
    nprim  = 18
    name = "cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1   He    0.000000  2.000000  0.000000  0.000000  0.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_hescfccpv5zd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         1.36 1.37
  NAO:                        0.13 0.12
  calc:                       0.98 0.99
    compute gradient:         0.34 0.34
      nuc rep:                0.00 0.00
      one electron gradient:  0.05 0.05
      overlap gradient:       0.05 0.05
      two electron gradient:  0.24 0.24
        contribution:         0.00 0.01
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.24 0.24
    vector:                   0.64 0.65
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.00 0.01
      fock:                   0.62 0.60
        accum:                0.00 0.00
        ao_gmat:              0.02 0.07
          start thread:       0.02 0.06
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.04 0.01
        setup:                0.26 0.25
        sum:                  0.00 0.00
        symm:                 0.30 0.25
  input:                      0.25 0.26
    vector:                   0.00 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:08 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescfccpv5zd2h.qci0000644001335200001440000000320410250460723023455 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
cc-pV5Z
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  He 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescfccpvdzd2h.in0000644001335200001440000000252610250460723023374 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    He     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescfccpvdzd2h.out0000644001335200001440000001372510250460723023600 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n108
  Start Time: Sun Jan  9 18:47:01 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     0     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 1

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 585 bytes
      integral cache = 31999399 bytes
      nuclear repulsion energy =    0.0000000000

                         1 integrals
      iter     1 energy =   -2.8077839575 delta = 2.00000e+00
                         1 integrals
      iter     2 energy =   -2.8077839575 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.876036

      total scf energy =   -2.8077839575

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             2     0     0     0     0     1     1     1
        Maximum orthogonalization residual = 1.63417
        Minimum orthogonalization residual = 0.365832
        The number of electrons in the projected density = 1.99688

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 5

  Molecular formula He

  MPQC options:
    matrixkit     = 
    filename      = basis1_hescfccpvdzd2h
    restart_file  = basis1_hescfccpvdzd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 6230 bytes
  integral cache = 31993530 bytes
  nuclear repulsion energy =    0.0000000000

                    78 integrals
  iter     1 energy =   -2.8508032000 delta = 2.81251e-01
                    78 integrals
  iter     2 energy =   -2.8551347844 delta = 2.79511e-02
                    78 integrals
  iter     3 energy =   -2.8551604772 delta = 2.32051e-03
                    78 integrals
  iter     4 energy =   -2.8551604772 delta = 1.36189e-06

  HOMO is     1  Ag =  -0.914148
  LUMO is     2  Ag =   1.397442

  total scf energy =   -2.8551604772

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  He   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy:   -2.8551604772


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 1.978346e-11 (1.000000e-08) (computed)
    gradient_accuracy = 1.978346e-09 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: He
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    He [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
        4.00260

  GaussianBasisSet:
    nbasis = 5
    nshell = 3
    nprim  = 5
    name = "cc-pVDZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   He    0.000000  2.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_hescfccpvdzd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.09 0.11
  NAO:                        0.00 0.00
  calc:                       0.02 0.02
    compute gradient:         0.00 0.00
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.01 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00
  input:                      0.06 0.08
    vector:                   0.01 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:02 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescfccpvdzd2h.qci0000644001335200001440000000320410250460723023534 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
cc-pVDZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  He 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescfccpvqzd2h.in0000644001335200001440000000252610250460723023411 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    He     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVQZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescfccpvqzd2h.out0000644001335200001440000001427010250460723023611 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n98
  Start Time: Sun Jan  9 18:47:41 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvqz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     0     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 1

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 585 bytes
      integral cache = 31999399 bytes
      nuclear repulsion energy =    0.0000000000

                         1 integrals
      iter     1 energy =   -2.8077839575 delta = 2.00000e+00
                         1 integrals
      iter     2 energy =   -2.8077839575 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.876036

      total scf energy =   -2.8077839575

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             8     2     2     2     1     5     5     5
        Maximum orthogonalization residual = 2.75188
        Minimum orthogonalization residual = 0.0444223
        The number of electrons in the projected density = 1.9991

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 30

  Molecular formula He

  MPQC options:
    matrixkit     = 
    filename      = basis1_hescfccpvqzd2h
    restart_file  = basis1_hescfccpvqzd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 625255 bytes
  integral cache = 31367305 bytes
  nuclear repulsion energy =    0.0000000000

                 10765 integrals
  iter     1 energy =   -2.8466038608 delta = 3.33094e-02
                 10765 integrals
  iter     2 energy =   -2.8611723584 delta = 6.32406e-03
                 10765 integrals
  iter     3 energy =   -2.8615059323 delta = 1.64327e-03
                 10765 integrals
  iter     4 energy =   -2.8615142260 delta = 3.62219e-04
                 10765 integrals
  iter     5 energy =   -2.8615142272 delta = 1.69006e-06
                 10765 integrals
  iter     6 energy =   -2.8615142272 delta = 3.57833e-07

  HOMO is     1  Ag =  -0.917849
  LUMO is     2  Ag =   0.496529

  total scf energy =   -2.8615142272

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  He   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy:   -2.8615142272


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 1.788765e-10 (1.000000e-08) (computed)
    gradient_accuracy = 1.788765e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: He
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    He [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
        4.00260

  GaussianBasisSet:
    nbasis = 30
    nshell = 10
    nprim  = 13
    name = "cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1   He    0.000000  2.000000  0.000000  0.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_hescfccpvqzd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.34 0.37
  NAO:                        0.03 0.03
  calc:                       0.20 0.20
    compute gradient:         0.05 0.05
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.03 0.03
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.03 0.03
    vector:                   0.15 0.15
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.13 0.13
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.04 0.05
        sum:                  0.00 0.00
        symm:                 0.06 0.06
  input:                      0.11 0.13
    vector:                   0.00 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:41 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescfccpvqzd2h.qci0000644001335200001440000000320410250460723023551 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
cc-pVQZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  He 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescfccpvtzd2h.in0000644001335200001440000000252610250460723023414 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    He     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVTZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescfccpvtzd2h.out0000644001335200001440000001410510250460723023611 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n85
  Start Time: Sun Jan  9 18:48:59 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvtz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     0     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 1

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 585 bytes
      integral cache = 31999399 bytes
      nuclear repulsion energy =    0.0000000000

                         1 integrals
      iter     1 energy =   -2.8077839575 delta = 2.00000e+00
                         1 integrals
      iter     2 energy =   -2.8077839575 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.876036

      total scf energy =   -2.8077839575

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             5     1     1     1     0     2     2     2
        Maximum orthogonalization residual = 2.25587
        Minimum orthogonalization residual = 0.11243
        The number of electrons in the projected density = 1.99887

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 14

  Molecular formula He

  MPQC options:
    matrixkit     = 
    filename      = basis1_hescfccpvtzd2h
    restart_file  = basis1_hescfccpvtzd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 85141 bytes
  integral cache = 31913179 bytes
  nuclear repulsion energy =    0.0000000000

                  1320 integrals
  iter     1 energy =   -2.8511475074 delta = 8.26476e-02
                  1320 integrals
  iter     2 energy =   -2.8608490096 delta = 2.00320e-02
                  1320 integrals
  iter     3 energy =   -2.8611526999 delta = 3.91538e-03
                  1320 integrals
  iter     4 energy =   -2.8611533446 delta = 1.81007e-04
                  1320 integrals
  iter     5 energy =   -2.8611533448 delta = 3.21810e-06

  HOMO is     1  Ag =  -0.917625
  LUMO is     2  Ag =   0.636643

  total scf energy =   -2.8611533448

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  He   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy:   -2.8611533448


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 5.236147e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.236147e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: He
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    He [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
        4.00260

  GaussianBasisSet:
    nbasis = 14
    nshell = 6
    nprim  = 9
    name = "cc-pVTZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   He   -0.000000  2.000000  0.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_hescfccpvtzd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.15 0.15
  NAO:                        0.02 0.01
  calc:                       0.05 0.05
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.04 0.04
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.02 0.03
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.08 0.09
    vector:                   0.01 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:59 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescfccpvtzd2h.qci0000644001335200001440000000320410250460723023554 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
cc-pVTZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  He 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescfsto2gd2h.in0000644001335200001440000000252510250460723023140 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    He     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-2G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescfsto2gd2h.out0000644001335200001440000001332710250460723023343 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n105
  Start Time: Sun Jan  9 18:46:56 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-2g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     0     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 1

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 585 bytes
      integral cache = 31999399 bytes
      nuclear repulsion energy =    0.0000000000

                         1 integrals
      iter     1 energy =   -2.8077839575 delta = 2.00000e+00
                         1 integrals
      iter     2 energy =   -2.8077839575 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.876036

      total scf energy =   -2.8077839575

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             1     0     0     0     0     0     0     0
        Maximum orthogonalization residual = 1
        Minimum orthogonalization residual = 1
        The number of electrons in the projected density = 1.99347

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 1

  Molecular formula He

  MPQC options:
    matrixkit     = 
    filename      = basis1_hescfsto2gd2h
    restart_file  = basis1_hescfsto2gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 305 bytes
  integral cache = 31999679 bytes
  nuclear repulsion energy =    0.0000000000

                     1 integrals
  iter     1 energy =   -2.7021573847 delta = 2.00000e+00
                     1 integrals
  iter     2 energy =   -2.7021573847 delta = 0.00000e+00

  HOMO is     1  Ag =  -0.825459

  total scf energy =   -2.7021573847

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  He   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy:   -2.7021573847


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 0.000000e+00 (1.000000e-08) (computed)
    gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: He
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    He [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
        4.00260

  GaussianBasisSet:
    nbasis = 1
    nshell = 1
    nprim  = 2
    name = "STO-2G"
  Natural Population Analysis:
     n   atom    charge     ne(S) 
      1   He    0.000000  2.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_hescfsto2gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.06 0.08
  NAO:                        0.00 0.00
  calc:                       0.01 0.01
    compute gradient:         0.00 0.00
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.01 0.00
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.05 0.07
    vector:                   0.00 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:56 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescfsto2gd2h.qci0000644001335200001440000000320310250460723023300 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
STO-2G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  He 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescfsto3gd2h.in0000644001335200001440000000252510250460723023141 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    He     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescfsto3gd2h.out0000644001335200001440000001301710250460723023340 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n82
  Start Time: Sun Jan  9 18:49:05 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     0     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 1

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):             1     0     0     0     0     0     0     0
  Maximum orthogonalization residual = 1
  Minimum orthogonalization residual = 1
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 585 bytes
      integral cache = 31999399 bytes
      nuclear repulsion energy =    0.0000000000

                         1 integrals
      iter     1 energy =   -2.8077839575 delta = 2.00000e+00
                         1 integrals
      iter     2 energy =   -2.8077839575 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.876036

      total scf energy =   -2.8077839575

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 1

  Molecular formula He

  MPQC options:
    matrixkit     = 
    filename      = basis1_hescfsto3gd2h
    restart_file  = basis1_hescfsto3gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 585 bytes
  integral cache = 31999399 bytes
  nuclear repulsion energy =    0.0000000000

                     1 integrals
  iter     1 energy =   -2.8077839575 delta = 2.00000e+00
                     1 integrals
  iter     2 energy =   -2.8077839575 delta = 0.00000e+00

  HOMO is     1  Ag =  -0.876036

  total scf energy =   -2.8077839575

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  He   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy:   -2.8077839575


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 0.000000e+00 (1.000000e-08) (computed)
    gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: He
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    He [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
        4.00260

  GaussianBasisSet:
    nbasis = 1
    nshell = 1
    nprim  = 3
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S) 
      1   He    0.000000  2.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_hescfsto3gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.07 0.07
  NAO:                        0.00 0.00
  calc:                       0.01 0.01
    compute gradient:         0.00 0.00
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.01 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.06 0.06
    vector:                   0.00 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:49:05 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescfsto3gd2h.qci0000644001335200001440000000320310250460723023301 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
STO-3G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  He 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescfsto3gsd2h.in0000644001335200001440000000252610250460723023325 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    He     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescfsto3gsd2h.out0000644001335200001440000001302410250460723023521 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n70
  Start Time: Sun Jan  9 18:48:05 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     0     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 1

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):             1     0     0     0     0     0     0     0
  Maximum orthogonalization residual = 1
  Minimum orthogonalization residual = 1
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 585 bytes
      integral cache = 31999399 bytes
      nuclear repulsion energy =    0.0000000000

                         1 integrals
      iter     1 energy =   -2.8077839575 delta = 2.00000e+00
                         1 integrals
      iter     2 energy =   -2.8077839575 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.876036

      total scf energy =   -2.8077839575

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 1

  Molecular formula He

  MPQC options:
    matrixkit     = 
    filename      = basis1_hescfsto3gsd2h
    restart_file  = basis1_hescfsto3gsd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 585 bytes
  integral cache = 31999399 bytes
  nuclear repulsion energy =    0.0000000000

                     1 integrals
  iter     1 energy =   -2.8077839575 delta = 2.00000e+00
                     1 integrals
  iter     2 energy =   -2.8077839575 delta = 0.00000e+00

  HOMO is     1  Ag =  -0.876036

  total scf energy =   -2.8077839575

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  He   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy:   -2.8077839575


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 0.000000e+00 (1.000000e-08) (computed)
    gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: He
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    He [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
        4.00260

  GaussianBasisSet:
    nbasis = 1
    nshell = 1
    nprim  = 3
    name = "STO-3G*"
  Natural Population Analysis:
     n   atom    charge     ne(S) 
      1   He    0.000000  2.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_hescfsto3gsd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.05 0.06
  NAO:                        0.00 0.00
  calc:                       0.01 0.01
    compute gradient:         0.00 0.00
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.01 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.04 0.06
    vector:                   0.00 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:05 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescfsto3gsd2h.qci0000644001335200001440000000320410250460723023465 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
STO-3G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  He 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescfsto6gd2h.in0000644001335200001440000000252510250460723023144 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    He     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-6G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescfsto6gd2h.out0000644001335200001440000001332710250460723023347 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n99
  Start Time: Sun Jan  9 18:47:01 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-6g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     0     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 1

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 585 bytes
      integral cache = 31999399 bytes
      nuclear repulsion energy =    0.0000000000

                         1 integrals
      iter     1 energy =   -2.8077839575 delta = 2.00000e+00
                         1 integrals
      iter     2 energy =   -2.8077839575 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.876036

      total scf energy =   -2.8077839575

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             1     0     0     0     0     0     0     0
        Maximum orthogonalization residual = 1
        Minimum orthogonalization residual = 1
        The number of electrons in the projected density = 1.99934

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 1

  Molecular formula He

  MPQC options:
    matrixkit     = 
    filename      = basis1_hescfsto6gd2h
    restart_file  = basis1_hescfsto6gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 2097 bytes
  integral cache = 31997887 bytes
  nuclear repulsion energy =    0.0000000000

                     1 integrals
  iter     1 energy =   -2.8462920967 delta = 2.00000e+00
                     1 integrals
  iter     2 energy =   -2.8462920967 delta = 0.00000e+00

  HOMO is     1  Ag =  -0.895022

  total scf energy =   -2.8462920967

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  He   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy:   -2.8462920967


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 0.000000e+00 (1.000000e-08) (computed)
    gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: He
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    He [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
        4.00260

  GaussianBasisSet:
    nbasis = 1
    nshell = 1
    nprim  = 6
    name = "STO-6G"
  Natural Population Analysis:
     n   atom    charge     ne(S) 
      1   He    0.000000  2.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "basis1_hescfsto6gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.06 0.08
  NAO:                        0.00 0.00
  calc:                       0.01 0.01
    compute gradient:         0.01 0.00
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.00 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.05 0.07
    vector:                   0.01 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:01 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hescfsto6gd2h.qci0000644001335200001440000000320310250460723023304 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
STO-6G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  He 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf321gc2v.in0000644001335200001440000000263410250460723022575 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.500000000000 ]
     F     [     0.000000000000     0.000000000000    -0.500000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf321gc2v.out0000644001335200001440000001727610250460723023006 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n95
  Start Time: Sun Jan  9 18:46:35 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.5583
      Minimum orthogonalization residual = 0.46927
      docc = [ 3 0 1 1 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    4.7625952410

                       510 integrals
      iter     1 energy =  -98.3085820448 delta = 9.40176e-01
                       510 integrals
      iter     2 energy =  -98.5527588605 delta = 2.16372e-01
                       510 integrals
      iter     3 energy =  -98.5702034832 delta = 6.76557e-02
                       510 integrals
      iter     4 energy =  -98.5704880239 delta = 7.76117e-03
                       510 integrals
      iter     5 energy =  -98.5704897454 delta = 4.86598e-04
                       510 integrals
      iter     6 energy =  -98.5704897463 delta = 1.64698e-05

      HOMO is     1  B1 =  -0.462377
      LUMO is     4  A1 =   0.546982

      total scf energy =  -98.5704897463

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):             7     0     2     2
        Maximum orthogonalization residual = 2.51587
        Minimum orthogonalization residual = 0.172329
        The number of electrons in the projected density = 9.93341

  docc = [ 3 0 1 1 ]
  nbasis = 11

  Molecular formula HF

  MPQC options:
    matrixkit     = 
    filename      = basis1_hfscf321gc2v
    restart_file  = basis1_hfscf321gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 12423 bytes
  integral cache = 31986521 bytes
  nuclear repulsion energy =    4.7625952410

                  3477 integrals
  iter     1 energy =  -99.3472548247 delta = 3.89269e-01
                  3477 integrals
  iter     2 energy =  -99.4412584909 delta = 5.41578e-02
                  3477 integrals
  iter     3 energy =  -99.4548386968 delta = 1.94512e-02
                  3477 integrals
  iter     4 energy =  -99.4563768897 delta = 5.06683e-03
                  3477 integrals
  iter     5 energy =  -99.4565735538 delta = 2.86296e-03
                  3477 integrals
  iter     6 energy =  -99.4565749682 delta = 2.36194e-04
                  3477 integrals
  iter     7 energy =  -99.4565749759 delta = 1.60280e-05
                  3477 integrals
  iter     8 energy =  -99.4565749760 delta = 1.81406e-06
                  3477 integrals
  iter     9 energy =  -99.4565749760 delta = 1.12412e-07

  HOMO is     1  B2 =  -0.593480
  LUMO is     4  A1 =   0.238728

  total scf energy =  -99.4565749760

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0576122605
       2   F   0.0000000000   0.0000000000  -0.0576122605
Value of the MolecularEnergy:  -99.4565749760


  Gradient of the MolecularEnergy:
      1    0.0576122605

  Function Parameters:
    value_accuracy    = 8.919740e-09 (1.000000e-08) (computed)
    gradient_accuracy = 8.919740e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HF
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.5000000000]
         2     F [    0.0000000000     0.0000000000    -0.5000000000]
      }
    )
    Atomic Masses:
        1.00783   18.99840

    Bonds:
      STRE       s1     1.00000    1    2         H-F

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 11
    nshell = 5
    nprim  = 9
    name = "3-21G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.496743  0.503257
      2    F   -0.496743  3.931942  5.564801

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_hfscf321gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.12 0.14
  NAO:                        0.00 0.01
  calc:                       0.04 0.04
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.00
        contribution:         0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.02 0.00
      extrap:                 0.01 0.01
      fock:                   0.00 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.08 0.09
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:35 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf321gc2v.qci0000644001335200001440000000322510250460723022740 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
3-21G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H  0 0  0.50
  F  0 0 -0.50

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf321gsc2v.in0000644001335200001440000000263510250460723022761 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.500000000000 ]
     F     [     0.000000000000     0.000000000000    -0.500000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf321gsc2v.out0000644001335200001440000001730410250460723023161 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n107
  Start Time: Sun Jan  9 18:47:52 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.5583
      Minimum orthogonalization residual = 0.46927
      docc = [ 3 0 1 1 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    4.7625952410

                       510 integrals
      iter     1 energy =  -98.3085820448 delta = 9.40176e-01
                       510 integrals
      iter     2 energy =  -98.5527588605 delta = 2.16372e-01
                       510 integrals
      iter     3 energy =  -98.5702034832 delta = 6.76557e-02
                       510 integrals
      iter     4 energy =  -98.5704880239 delta = 7.76117e-03
                       510 integrals
      iter     5 energy =  -98.5704897454 delta = 4.86598e-04
                       510 integrals
      iter     6 energy =  -98.5704897463 delta = 1.64698e-05

      HOMO is     1  B1 =  -0.462377
      LUMO is     4  A1 =   0.546982

      total scf energy =  -98.5704897463

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):             7     0     2     2
        Maximum orthogonalization residual = 2.51587
        Minimum orthogonalization residual = 0.172329
        The number of electrons in the projected density = 9.93341

  docc = [ 3 0 1 1 ]
  nbasis = 11

  Molecular formula HF

  MPQC options:
    matrixkit     = 
    filename      = basis1_hfscf321gsc2v
    restart_file  = basis1_hfscf321gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 12423 bytes
  integral cache = 31986521 bytes
  nuclear repulsion energy =    4.7625952410

                  3477 integrals
  iter     1 energy =  -99.3472548247 delta = 3.89269e-01
                  3477 integrals
  iter     2 energy =  -99.4412584909 delta = 5.41578e-02
                  3477 integrals
  iter     3 energy =  -99.4548386968 delta = 1.94512e-02
                  3477 integrals
  iter     4 energy =  -99.4563768897 delta = 5.06683e-03
                  3477 integrals
  iter     5 energy =  -99.4565735538 delta = 2.86296e-03
                  3477 integrals
  iter     6 energy =  -99.4565749682 delta = 2.36194e-04
                  3477 integrals
  iter     7 energy =  -99.4565749759 delta = 1.60280e-05
                  3477 integrals
  iter     8 energy =  -99.4565749760 delta = 1.81406e-06
                  3477 integrals
  iter     9 energy =  -99.4565749760 delta = 1.12412e-07

  HOMO is     1  B2 =  -0.593480
  LUMO is     4  A1 =   0.238728

  total scf energy =  -99.4565749760

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0576122605
       2   F   0.0000000000   0.0000000000  -0.0576122605
Value of the MolecularEnergy:  -99.4565749760


  Gradient of the MolecularEnergy:
      1    0.0576122605

  Function Parameters:
    value_accuracy    = 8.919740e-09 (1.000000e-08) (computed)
    gradient_accuracy = 8.919740e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HF
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.5000000000]
         2     F [    0.0000000000     0.0000000000    -0.5000000000]
      }
    )
    Atomic Masses:
        1.00783   18.99840

    Bonds:
      STRE       s1     1.00000    1    2         H-F

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 11
    nshell = 5
    nprim  = 9
    name = "3-21G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.496743  0.503257
      2    F   -0.496743  3.931942  5.564801

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_hfscf321gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.13 0.13
  NAO:                        0.01 0.01
  calc:                       0.04 0.04
    compute gradient:         0.00 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.04 0.03
      density:                0.01 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.08 0.08
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:47:52 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf321gsc2v.qci0000644001335200001440000000322610250460723023124 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
3-21G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H  0 0  0.50
  F  0 0 -0.50

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf321ppgc2v.in0000644001335200001440000000263610250460723023137 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.500000000000 ]
     F     [     0.000000000000     0.000000000000    -0.500000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21++G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf321ppgc2v.out0000644001335200001440000001744510250460723023344 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n109
  Start Time: Sun Jan  9 18:46:26 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21PPg.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.5583
      Minimum orthogonalization residual = 0.46927
      docc = [ 3 0 1 1 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    4.7625952410

                       510 integrals
      iter     1 energy =  -98.3085820448 delta = 9.40176e-01
                       510 integrals
      iter     2 energy =  -98.5527588605 delta = 2.16372e-01
                       510 integrals
      iter     3 energy =  -98.5702034832 delta = 6.76557e-02
                       510 integrals
      iter     4 energy =  -98.5704880239 delta = 7.76117e-03
                       510 integrals
      iter     5 energy =  -98.5704897454 delta = 4.86598e-04
                       510 integrals
      iter     6 energy =  -98.5704897463 delta = 1.64698e-05

      HOMO is     1  B1 =  -0.462377
      LUMO is     4  A1 =   0.546982

      total scf energy =  -98.5704897463

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            10     0     3     3
        Maximum orthogonalization residual = 3.56747
        Minimum orthogonalization residual = 0.032907
        The number of electrons in the projected density = 9.94101

  docc = [ 3 0 1 1 ]
  nbasis = 16

  Molecular formula HF

  MPQC options:
    matrixkit     = 
    filename      = basis1_hfscf321ppgc2v
    restart_file  = basis1_hfscf321ppgc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 14692 bytes
  integral cache = 31983132 bytes
  nuclear repulsion energy =    4.7625952410

                 12727 integrals
  iter     1 energy =  -99.3329905407 delta = 2.78125e-01
                 12727 integrals
  iter     2 energy =  -99.4759956546 delta = 4.38361e-02
                 12727 integrals
  iter     3 energy =  -99.4988795837 delta = 1.66420e-02
                 12727 integrals
  iter     4 energy =  -99.5030269206 delta = 5.92228e-03
                 12727 integrals
  iter     5 energy =  -99.5036909819 delta = 3.35325e-03
                 12727 integrals
  iter     6 energy =  -99.5037057656 delta = 4.29703e-04
                 12727 integrals
  iter     7 energy =  -99.5037059484 delta = 5.16677e-05
                 12726 integrals
  iter     8 energy =  -99.5037059517 delta = 6.08008e-06
                 12727 integrals
  iter     9 energy =  -99.5037059514 delta = 8.37203e-07
                 12727 integrals
  iter    10 energy =  -99.5037059514 delta = 1.81770e-07

  HOMO is     1  B1 =  -0.649498
  LUMO is     4  A1 =   0.035165

  total scf energy =  -99.5037059514

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0550694825
       2   F   0.0000000000   0.0000000000  -0.0550694825
Value of the MolecularEnergy:  -99.5037059514


  Gradient of the MolecularEnergy:
      1    0.0550694825

  Function Parameters:
    value_accuracy    = 8.435872e-09 (1.000000e-08) (computed)
    gradient_accuracy = 8.435872e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HF
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.5000000000]
         2     F [    0.0000000000     0.0000000000    -0.5000000000]
      }
    )
    Atomic Masses:
        1.00783   18.99840

    Bonds:
      STRE       s1     1.00000    1    2         H-F

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 16
    nshell = 7
    nprim  = 11
    name = "3-21++G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.587065  0.412935
      2    F   -0.587065  3.934759  5.652306

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_hfscf321ppgc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.15 0.19
  NAO:                        0.01 0.01
  calc:                       0.06 0.06
    compute gradient:         0.02 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.04 0.05
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.02 0.03
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.08 0.12
    vector:                   0.02 0.02
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:26 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf321ppgc2v.qci0000644001335200001440000000322710250460723023302 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
3-21++G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H  0 0  0.50
  F  0 0 -0.50

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf321ppgsc2v.in0000644001335200001440000000263710250460723023323 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.500000000000 ]
     F     [     0.000000000000     0.000000000000    -0.500000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21++G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf321ppgsc2v.out0000644001335200001440000001745110250460723023524 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n92
  Start Time: Sun Jan  9 18:46:39 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21PPgS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.5583
      Minimum orthogonalization residual = 0.46927
      docc = [ 3 0 1 1 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    4.7625952410

                       510 integrals
      iter     1 energy =  -98.3085820448 delta = 9.40176e-01
                       510 integrals
      iter     2 energy =  -98.5527588605 delta = 2.16372e-01
                       510 integrals
      iter     3 energy =  -98.5702034832 delta = 6.76557e-02
                       510 integrals
      iter     4 energy =  -98.5704880239 delta = 7.76117e-03
                       510 integrals
      iter     5 energy =  -98.5704897454 delta = 4.86598e-04
                       510 integrals
      iter     6 energy =  -98.5704897463 delta = 1.64698e-05

      HOMO is     1  B1 =  -0.462377
      LUMO is     4  A1 =   0.546982

      total scf energy =  -98.5704897463

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            10     0     3     3
        Maximum orthogonalization residual = 3.56747
        Minimum orthogonalization residual = 0.032907
        The number of electrons in the projected density = 9.94101

  docc = [ 3 0 1 1 ]
  nbasis = 16

  Molecular formula HF

  MPQC options:
    matrixkit     = 
    filename      = basis1_hfscf321ppgsc2v
    restart_file  = basis1_hfscf321ppgsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 14692 bytes
  integral cache = 31983132 bytes
  nuclear repulsion energy =    4.7625952410

                 12727 integrals
  iter     1 energy =  -99.3329905407 delta = 2.78125e-01
                 12727 integrals
  iter     2 energy =  -99.4759956546 delta = 4.38361e-02
                 12727 integrals
  iter     3 energy =  -99.4988795837 delta = 1.66420e-02
                 12727 integrals
  iter     4 energy =  -99.5030269206 delta = 5.92228e-03
                 12727 integrals
  iter     5 energy =  -99.5036909819 delta = 3.35325e-03
                 12727 integrals
  iter     6 energy =  -99.5037057656 delta = 4.29703e-04
                 12727 integrals
  iter     7 energy =  -99.5037059484 delta = 5.16677e-05
                 12726 integrals
  iter     8 energy =  -99.5037059517 delta = 6.08008e-06
                 12727 integrals
  iter     9 energy =  -99.5037059514 delta = 8.37203e-07
                 12727 integrals
  iter    10 energy =  -99.5037059514 delta = 1.81770e-07

  HOMO is     1  B1 =  -0.649498
  LUMO is     4  A1 =   0.035165

  total scf energy =  -99.5037059514

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0550694825
       2   F   0.0000000000   0.0000000000  -0.0550694825
Value of the MolecularEnergy:  -99.5037059514


  Gradient of the MolecularEnergy:
      1    0.0550694825

  Function Parameters:
    value_accuracy    = 8.435872e-09 (1.000000e-08) (computed)
    gradient_accuracy = 8.435872e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HF
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.5000000000]
         2     F [    0.0000000000     0.0000000000    -0.5000000000]
      }
    )
    Atomic Masses:
        1.00783   18.99840

    Bonds:
      STRE       s1     1.00000    1    2         H-F

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 16
    nshell = 7
    nprim  = 11
    name = "3-21++G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.587065  0.412935
      2    F   -0.587065  3.934759  5.652306

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_hfscf321ppgsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.16 0.16
  NAO:                        0.01 0.01
  calc:                       0.07 0.06
    compute gradient:         0.02 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.05 0.05
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.03 0.03
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.01 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.08 0.09
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:39 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf321ppgsc2v.qci0000644001335200001440000000323010250460723023457 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
3-21++G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H  0 0  0.50
  F  0 0 -0.50

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf431gc2v.in0000644001335200001440000000263410250460723022577 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.500000000000 ]
     F     [     0.000000000000     0.000000000000    -0.500000000000 ]
  }
)
% basis set specification
basis: (
  name = "4-31G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf431gc2v.out0000644001335200001440000001743210250460723023002 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n94
  Start Time: Sun Jan  9 18:47:11 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/4-31g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.5583
      Minimum orthogonalization residual = 0.46927
      docc = [ 3 0 1 1 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    4.7625952410

                       510 integrals
      iter     1 energy =  -98.3085820448 delta = 9.40176e-01
                       510 integrals
      iter     2 energy =  -98.5527588605 delta = 2.16372e-01
                       510 integrals
      iter     3 energy =  -98.5702034832 delta = 6.76557e-02
                       510 integrals
      iter     4 energy =  -98.5704880239 delta = 7.76117e-03
                       510 integrals
      iter     5 energy =  -98.5704897454 delta = 4.86598e-04
                       510 integrals
      iter     6 energy =  -98.5704897463 delta = 1.64698e-05

      HOMO is     1  B1 =  -0.462377
      LUMO is     4  A1 =   0.546982

      total scf energy =  -98.5704897463

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):             7     0     2     2
        Maximum orthogonalization residual = 2.68087
        Minimum orthogonalization residual = 0.128459
        The number of electrons in the projected density = 9.93178

  docc = [ 3 0 1 1 ]
  nbasis = 11

  Molecular formula HF

  MPQC options:
    matrixkit     = 
    filename      = basis1_hfscf431gc2v
    restart_file  = basis1_hfscf431gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15951 bytes
  integral cache = 31982993 bytes
  nuclear repulsion energy =    4.7625952410

                  3477 integrals
  iter     1 energy =  -99.7147639462 delta = 3.87012e-01
                  3477 integrals
  iter     2 energy =  -99.8493321843 delta = 8.09372e-02
                  3477 integrals
  iter     3 energy =  -99.8783310763 delta = 3.01478e-02
                  3477 integrals
  iter     4 energy =  -99.8813315491 delta = 8.26105e-03
                  3477 integrals
  iter     5 energy =  -99.8817039071 delta = 3.96570e-03
                  3476 integrals
  iter     6 energy =  -99.8817117928 delta = 6.03966e-04
                  3477 integrals
  iter     7 energy =  -99.8817119524 delta = 4.33200e-05
                  3477 integrals
  iter     8 energy =  -99.8817119526 delta = 2.46815e-06
                  3477 integrals
  iter     9 energy =  -99.8817119526 delta = 2.19109e-07
                  3477 integrals
  iter    10 energy =  -99.8817119526 delta = 2.26541e-08

  HOMO is     1  B2 =  -0.621231
  LUMO is     4  A1 =   0.188213

  total scf energy =  -99.8817119526

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0694923192
       2   F   0.0000000000   0.0000000000  -0.0694923192
Value of the MolecularEnergy:  -99.8817119526


  Gradient of the MolecularEnergy:
      1    0.0694923192

  Function Parameters:
    value_accuracy    = 2.838166e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.838166e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HF
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.5000000000]
         2     F [    0.0000000000     0.0000000000    -0.5000000000]
      }
    )
    Atomic Masses:
        1.00783   18.99840

    Bonds:
      STRE       s1     1.00000    1    2         H-F

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 11
    nshell = 5
    nprim  = 12
    name = "4-31G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.551092  0.448908
      2    F   -0.551092  3.935197  5.615895

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_hfscf431gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.13 0.15
  NAO:                        0.01 0.01
  calc:                       0.05 0.05
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.04 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.04 0.02
        accum:                0.00 0.00
        ao_gmat:              0.02 0.01
          start thread:       0.02 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.07 0.09
    vector:                   0.01 0.02
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:11 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf431gc2v.qci0000644001335200001440000000322510250460723022742 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
4-31G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H  0 0  0.50
  F  0 0 -0.50

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf6311gc2v.in0000644001335200001440000000263510250460723022663 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.500000000000 ]
     F     [     0.000000000000     0.000000000000    -0.500000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf6311gc2v.out0000644001335200001440000001757310250460723023073 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n82
  Start Time: Sun Jan  9 18:49:09 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.5583
      Minimum orthogonalization residual = 0.46927
      docc = [ 3 0 1 1 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    4.7625952410

                       510 integrals
      iter     1 energy =  -98.3085820448 delta = 9.40176e-01
                       510 integrals
      iter     2 energy =  -98.5527588605 delta = 2.16372e-01
                       510 integrals
      iter     3 energy =  -98.5702034832 delta = 6.76557e-02
                       510 integrals
      iter     4 energy =  -98.5704880239 delta = 7.76117e-03
                       510 integrals
      iter     5 energy =  -98.5704897454 delta = 4.86598e-04
                       510 integrals
      iter     6 energy =  -98.5704897463 delta = 1.64698e-05

      HOMO is     1  B1 =  -0.462377
      LUMO is     4  A1 =   0.546982

      total scf energy =  -98.5704897463

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            10     0     3     3
        Maximum orthogonalization residual = 3.36288
        Minimum orthogonalization residual = 0.0703498
        The number of electrons in the projected density = 9.98666

  docc = [ 3 0 1 1 ]
  nbasis = 16

  Molecular formula HF

  MPQC options:
    matrixkit     = 
    filename      = basis1_hfscf6311gc2v
    restart_file  = basis1_hfscf6311gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 22252 bytes
  integral cache = 31975572 bytes
  nuclear repulsion energy =    4.7625952410

                 12727 integrals
  iter     1 energy =  -99.5514105428 delta = 2.01953e-01
                 12727 integrals
  iter     2 energy = -100.0008700685 delta = 7.83354e-02
                 12726 integrals
  iter     3 energy = -100.0122148771 delta = 1.04063e-02
                 12727 integrals
  iter     4 energy = -100.0137564556 delta = 4.41856e-03
                 12726 integrals
  iter     5 energy = -100.0141072830 delta = 1.44884e-03
                 12726 integrals
  iter     6 energy = -100.0141705414 delta = 1.02491e-03
                 12727 integrals
  iter     7 energy = -100.0141705976 delta = 3.31621e-05
                 12726 integrals
  iter     8 energy = -100.0141705999 delta = 6.53610e-06
                 12727 integrals
  iter     9 energy = -100.0141705999 delta = 7.74115e-07
                 12726 integrals
  iter    10 energy = -100.0141705999 delta = 8.66876e-08
                 12727 integrals
  iter    11 energy = -100.0141705999 delta = 1.01106e-08

  HOMO is     1  B2 =  -0.633694
  LUMO is     4  A1 =   0.124396

  total scf energy = -100.0141705999

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0790545044
       2   F   0.0000000000   0.0000000000  -0.0790545044
Value of the MolecularEnergy: -100.0141705999


  Gradient of the MolecularEnergy:
      1    0.0790545044

  Function Parameters:
    value_accuracy    = 1.484999e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.484999e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HF
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.5000000000]
         2     F [    0.0000000000     0.0000000000    -0.5000000000]
      }
    )
    Atomic Masses:
        1.00783   18.99840

    Bonds:
      STRE       s1     1.00000    1    2         H-F

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 16
    nshell = 7
    nprim  = 16
    name = "6-311G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.534785  0.465215
      2    F   -0.534785  3.932149  5.602636

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_hfscf6311gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.19 0.20
  NAO:                        0.01 0.01
  calc:                       0.08 0.09
    compute gradient:         0.03 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.02 0.02
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.05 0.07
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.04 0.04
        accum:                0.00 0.00
        ao_gmat:              0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.10 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:49:09 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf6311gc2v.qci0000644001335200001440000000322610250460723023026 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-311G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H  0 0  0.50
  F  0 0 -0.50

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf6311gsc2v.in0000644001335200001440000000263610250460723023047 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.500000000000 ]
     F     [     0.000000000000     0.000000000000    -0.500000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf6311gsc2v.out0000644001335200001440000001762610250460723023255 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n108
  Start Time: Sun Jan  9 18:47:05 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.5583
      Minimum orthogonalization residual = 0.46927
      docc = [ 3 0 1 1 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    4.7625952410

                       510 integrals
      iter     1 energy =  -98.3085820448 delta = 9.40176e-01
                       510 integrals
      iter     2 energy =  -98.5527588605 delta = 2.16372e-01
                       510 integrals
      iter     3 energy =  -98.5702034832 delta = 6.76557e-02
                       510 integrals
      iter     4 energy =  -98.5704880239 delta = 7.76117e-03
                       510 integrals
      iter     5 energy =  -98.5704897454 delta = 4.86598e-04
                       510 integrals
      iter     6 energy =  -98.5704897463 delta = 1.64698e-05

      HOMO is     1  B1 =  -0.462377
      LUMO is     4  A1 =   0.546982

      total scf energy =  -98.5704897463

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            12     1     4     4
        Maximum orthogonalization residual = 3.36768
        Minimum orthogonalization residual = 0.0698782
        The number of electrons in the projected density = 9.98666

  docc = [ 3 0 1 1 ]
  nbasis = 21

  Molecular formula HF

  MPQC options:
    matrixkit     = 
    filename      = basis1_hfscf6311gsc2v
    restart_file  = basis1_hfscf6311gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 114132 bytes
  integral cache = 31882172 bytes
  nuclear repulsion energy =    4.7625952410

                 34172 integrals
  iter     1 energy =  -99.5514857656 delta = 1.54963e-01
                 35372 integrals
  iter     2 energy = -100.0099806033 delta = 6.02371e-02
                 35341 integrals
  iter     3 energy = -100.0220086534 delta = 8.42018e-03
                 35372 integrals
  iter     4 energy = -100.0236611181 delta = 3.43189e-03
                 35371 integrals
  iter     5 energy = -100.0240371902 delta = 1.15828e-03
                 35346 integrals
  iter     6 energy = -100.0241071948 delta = 8.07427e-04
                 35372 integrals
  iter     7 energy = -100.0241073170 delta = 3.54786e-05
                 35366 integrals
  iter     8 energy = -100.0241073198 delta = 4.21895e-06
                 35372 integrals
  iter     9 energy = -100.0241073199 delta = 4.96032e-07
                 35366 integrals
  iter    10 energy = -100.0241073199 delta = 1.77764e-07
                 35372 integrals
  iter    11 energy = -100.0241073199 delta = 2.91155e-08

  HOMO is     1  B1 =  -0.631385
  LUMO is     4  A1 =   0.128808

  total scf energy = -100.0241073199

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0941692858
       2   F   0.0000000000   0.0000000000  -0.0941692858
Value of the MolecularEnergy: -100.0241073199


  Gradient of the MolecularEnergy:
      1    0.0941692858

  Function Parameters:
    value_accuracy    = 4.285117e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.285117e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HF
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.5000000000]
         2     F [    0.0000000000     0.0000000000    -0.5000000000]
      }
    )
    Atomic Masses:
        1.00783   18.99840

    Bonds:
      STRE       s1     1.00000    1    2         H-F

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 21
    nshell = 8
    nprim  = 17
    name = "6-311G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    H    0.537634  0.462366
      2    F   -0.537634  3.928154  5.607352  0.002128

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_hfscf6311gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.24 0.24
  NAO:                        0.01 0.01
  calc:                       0.13 0.13
    compute gradient:         0.04 0.04
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.03 0.03
        contribution:         0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.09 0.10
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.07 0.07
        accum:                0.00 0.00
        ao_gmat:              0.04 0.04
          start thread:       0.04 0.04
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.10 0.10
    vector:                   0.02 0.02
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:05 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf6311gsc2v.qci0000644001335200001440000000322710250460723023212 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-311G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H  0 0  0.50
  F  0 0 -0.50

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf6311gssc2v.in0000644001335200001440000000263710250460723023233 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.500000000000 ]
     F     [     0.000000000000     0.000000000000    -0.500000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf6311gssc2v.out0000644001335200001440000001764510250460724023442 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n110
  Start Time: Sun Jan  9 18:48:02 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311gSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.5583
      Minimum orthogonalization residual = 0.46927
      docc = [ 3 0 1 1 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    4.7625952410

                       510 integrals
      iter     1 energy =  -98.3085820448 delta = 9.40176e-01
                       510 integrals
      iter     2 energy =  -98.5527588605 delta = 2.16372e-01
                       510 integrals
      iter     3 energy =  -98.5702034832 delta = 6.76557e-02
                       510 integrals
      iter     4 energy =  -98.5704880239 delta = 7.76117e-03
                       510 integrals
      iter     5 energy =  -98.5704897454 delta = 4.86598e-04
                       510 integrals
      iter     6 energy =  -98.5704897463 delta = 1.64698e-05

      HOMO is     1  B1 =  -0.462377
      LUMO is     4  A1 =   0.546982

      total scf energy =  -98.5704897463

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            13     1     5     5
        Maximum orthogonalization residual = 3.46334
        Minimum orthogonalization residual = 0.0392463
        The number of electrons in the projected density = 9.98676

  docc = [ 3 0 1 1 ]
  nbasis = 24

  Molecular formula HF

  MPQC options:
    matrixkit     = 
    filename      = basis1_hfscf6311gssc2v
    restart_file  = basis1_hfscf6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 116109 bytes
  integral cache = 31879091 bytes
  nuclear repulsion energy =    4.7625952410

                 56799 integrals
  iter     1 energy =  -99.5526205454 delta = 1.35487e-01
                 56999 integrals
  iter     2 energy = -100.0198583151 delta = 5.21561e-02
                 56998 integrals
  iter     3 energy = -100.0332180859 delta = 7.49433e-03
                 56999 integrals
  iter     4 energy = -100.0351698138 delta = 2.96086e-03
                 56999 integrals
  iter     5 energy = -100.0356261382 delta = 1.10197e-03
                 56999 integrals
  iter     6 energy = -100.0357207539 delta = 7.76527e-04
                 56999 integrals
  iter     7 energy = -100.0357209368 delta = 3.24128e-05
                 56998 integrals
  iter     8 energy = -100.0357209415 delta = 4.56181e-06
                 56999 integrals
  iter     9 energy = -100.0357209417 delta = 7.70279e-07
                 56993 integrals
  iter    10 energy = -100.0357209417 delta = 1.97221e-07
                 56999 integrals
  iter    11 energy = -100.0357209417 delta = 4.83220e-08

  HOMO is     1  B2 =  -0.629393
  LUMO is     4  A1 =   0.132420

  total scf energy = -100.0357209417

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.1005846138
       2   F   0.0000000000   0.0000000000  -0.1005846138
Value of the MolecularEnergy: -100.0357209417


  Gradient of the MolecularEnergy:
      1    0.1005846138

  Function Parameters:
    value_accuracy    = 5.620834e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.620834e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HF
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.5000000000]
         2     F [    0.0000000000     0.0000000000    -0.5000000000]
      }
    )
    Atomic Masses:
        1.00783   18.99840

    Bonds:
      STRE       s1     1.00000    1    2         H-F

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 24
    nshell = 9
    nprim  = 18
    name = "6-311G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    H    0.547505  0.448406  0.004089
      2    F   -0.547505  3.927824  5.617133  0.002548

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_hfscf6311gssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.28 0.30
  NAO:                        0.01 0.01
  calc:                       0.17 0.17
    compute gradient:         0.05 0.05
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.04 0.04
        contribution:         0.03 0.03
          start thread:       0.03 0.03
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.12 0.12
      density:                0.01 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   0.10 0.10
        accum:                0.00 0.00
        ao_gmat:              0.06 0.05
          start thread:       0.06 0.05
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.02
        sum:                  0.00 0.00
        symm:                 0.03 0.02
  input:                      0.10 0.12
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:48:02 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf6311gssc2v.qci0000644001335200001440000000323010250460724023370 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-311G**
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H  0 0  0.50
  F  0 0 -0.50

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf6311ppgssc2v.in0000644001335200001440000000264110250460724023567 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.500000000000 ]
     F     [     0.000000000000     0.000000000000    -0.500000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf6311ppgssc2v.out0000644001335200001440000001766110250460724024000 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n105
  Start Time: Sun Jan  9 18:46:59 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311PPgSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.5583
      Minimum orthogonalization residual = 0.46927
      docc = [ 3 0 1 1 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    4.7625952410

                       510 integrals
      iter     1 energy =  -98.3085820448 delta = 9.40176e-01
                       510 integrals
      iter     2 energy =  -98.5527588605 delta = 2.16372e-01
                       510 integrals
      iter     3 energy =  -98.5702034832 delta = 6.76557e-02
                       510 integrals
      iter     4 energy =  -98.5704880239 delta = 7.76117e-03
                       510 integrals
      iter     5 energy =  -98.5704897454 delta = 4.86598e-04
                       510 integrals
      iter     6 energy =  -98.5704897463 delta = 1.64698e-05

      HOMO is     1  B1 =  -0.462377
      LUMO is     4  A1 =   0.546982

      total scf energy =  -98.5704897463

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            16     1     6     6
        Maximum orthogonalization residual = 4.54896
        Minimum orthogonalization residual = 0.00950957
        The number of electrons in the projected density = 9.99232

  docc = [ 3 0 1 1 ]
  nbasis = 29

  Molecular formula HF

  MPQC options:
    matrixkit     = 
    filename      = basis1_hfscf6311ppgssc2v
    restart_file  = basis1_hfscf6311ppgssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 120402 bytes
  integral cache = 31872638 bytes
  nuclear repulsion energy =    4.7625952410

                112978 integrals
  iter     1 energy =  -99.5848475722 delta = 1.15057e-01
                114478 integrals
  iter     2 energy = -100.0239750735 delta = 3.99291e-02
                114478 integrals
  iter     3 energy = -100.0394530942 delta = 7.04536e-03
                114478 integrals
  iter     4 energy = -100.0417923341 delta = 2.10384e-03
                114478 integrals
  iter     5 energy = -100.0423228945 delta = 9.32055e-04
                114478 integrals
  iter     6 energy = -100.0424822734 delta = 7.56530e-04
                114478 integrals
  iter     7 energy = -100.0424834130 delta = 5.35542e-05
                114477 integrals
  iter     8 energy = -100.0424834452 delta = 1.07640e-05
                114478 integrals
  iter     9 energy = -100.0424834459 delta = 1.68088e-06
                114478 integrals
  iter    10 energy = -100.0424834459 delta = 4.34593e-07
                114478 integrals
  iter    11 energy = -100.0424834459 delta = 4.85726e-08

  HOMO is     1  B1 =  -0.643264
  LUMO is     4  A1 =   0.038788

  total scf energy = -100.0424834459

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0989262406
       2   F   0.0000000000   0.0000000000  -0.0989262406
Value of the MolecularEnergy: -100.0424834459


  Gradient of the MolecularEnergy:
      1    0.0989262406

  Function Parameters:
    value_accuracy    = 8.603315e-09 (1.000000e-08) (computed)
    gradient_accuracy = 8.603315e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HF
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.5000000000]
         2     F [    0.0000000000     0.0000000000    -0.5000000000]
      }
    )
    Atomic Masses:
        1.00783   18.99840

    Bonds:
      STRE       s1     1.00000    1    2         H-F

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 29
    nshell = 11
    nprim  = 20
    name = "6-311++G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    H    0.564601  0.431265  0.004134
      2    F   -0.564601  3.927700  5.634445  0.002456

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_hfscf6311ppgssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.37 0.38
  NAO:                        0.02 0.02
  calc:                       0.26 0.26
    compute gradient:         0.08 0.08
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.07 0.07
        contribution:         0.05 0.05
          start thread:       0.05 0.05
          stop thread:        0.00 0.00
        setup:                0.02 0.02
    vector:                   0.18 0.18
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.02 0.01
      fock:                   0.14 0.15
        accum:                0.00 0.00
        ao_gmat:              0.10 0.10
          start thread:       0.09 0.10
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.01 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.09 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.02 0.00

  End Time: Sun Jan  9 18:47:00 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf6311ppgssc2v.qci0000644001335200001440000000323210250460724023732 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-311++G**
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H  0 0  0.50
  F  0 0 -0.50

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf631gc2v.in0000644001335200001440000000263410250460724022602 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.500000000000 ]
     F     [     0.000000000000     0.000000000000    -0.500000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf631gc2v.out0000644001335200001440000001743210250460724023005 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n70
  Start Time: Sun Jan  9 18:48:08 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.5583
      Minimum orthogonalization residual = 0.46927
      docc = [ 3 0 1 1 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    4.7625952410

                       510 integrals
      iter     1 energy =  -98.3085820448 delta = 9.40176e-01
                       510 integrals
      iter     2 energy =  -98.5527588605 delta = 2.16372e-01
                       510 integrals
      iter     3 energy =  -98.5702034832 delta = 6.76557e-02
                       510 integrals
      iter     4 energy =  -98.5704880239 delta = 7.76117e-03
                       510 integrals
      iter     5 energy =  -98.5704897454 delta = 4.86598e-04
                       510 integrals
      iter     6 energy =  -98.5704897463 delta = 1.64698e-05

      HOMO is     1  B1 =  -0.462377
      LUMO is     4  A1 =   0.546982

      total scf energy =  -98.5704897463

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):             7     0     2     2
        Maximum orthogonalization residual = 2.70149
        Minimum orthogonalization residual = 0.124172
        The number of electrons in the projected density = 9.93225

  docc = [ 3 0 1 1 ]
  nbasis = 11

  Molecular formula HF

  MPQC options:
    matrixkit     = 
    filename      = basis1_hfscf631gc2v
    restart_file  = basis1_hfscf631gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 18863 bytes
  integral cache = 31980081 bytes
  nuclear repulsion energy =    4.7625952410

                  3477 integrals
  iter     1 energy =  -99.8009672549 delta = 3.92550e-01
                  3477 integrals
  iter     2 energy =  -99.9424052992 delta = 8.52083e-02
                  3477 integrals
  iter     3 energy =  -99.9740639922 delta = 3.16169e-02
                  3477 integrals
  iter     4 energy =  -99.9772329293 delta = 8.68542e-03
                  3477 integrals
  iter     5 energy =  -99.9776275671 delta = 4.12014e-03
                  3476 integrals
  iter     6 energy =  -99.9776365119 delta = 6.53459e-04
                  3477 integrals
  iter     7 energy =  -99.9776366877 delta = 4.78388e-05
                  3477 integrals
  iter     8 energy =  -99.9776366880 delta = 2.55017e-06
                  3477 integrals
  iter     9 energy =  -99.9776366880 delta = 2.17483e-07
                  3477 integrals
  iter    10 energy =  -99.9776366880 delta = 2.22471e-08

  HOMO is     1  B1 =  -0.624330
  LUMO is     4  A1 =   0.184007

  total scf energy =  -99.9776366880

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0707416029
       2   F   0.0000000000   0.0000000000  -0.0707416029
Value of the MolecularEnergy:  -99.9776366880


  Gradient of the MolecularEnergy:
      1    0.0707416029

  Function Parameters:
    value_accuracy    = 2.838516e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.838516e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HF
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.5000000000]
         2     F [    0.0000000000     0.0000000000    -0.5000000000]
      }
    )
    Atomic Masses:
        1.00783   18.99840

    Bonds:
      STRE       s1     1.00000    1    2         H-F

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 11
    nshell = 5
    nprim  = 14
    name = "6-31G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.557307  0.442693
      2    F   -0.557307  3.935394  5.621913

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_hfscf631gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.15 0.15
  NAO:                        0.01 0.01
  calc:                       0.06 0.06
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.01
    vector:                   0.04 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.01
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.08 0.09
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:08 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf631gc2v.qci0000644001335200001440000000322510250460724022745 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H  0 0  0.50
  F  0 0 -0.50

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf631gsc2v.in0000644001335200001440000000263510250460724022766 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.500000000000 ]
     F     [     0.000000000000     0.000000000000    -0.500000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf631gsc2v.out0000644001335200001440000001746410250460724023175 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n85
  Start Time: Sun Jan  9 18:49:03 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.5583
      Minimum orthogonalization residual = 0.46927
      docc = [ 3 0 1 1 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    4.7625952410

                       510 integrals
      iter     1 energy =  -98.3085820448 delta = 9.40176e-01
                       510 integrals
      iter     2 energy =  -98.5527588605 delta = 2.16372e-01
                       510 integrals
      iter     3 energy =  -98.5702034832 delta = 6.76557e-02
                       510 integrals
      iter     4 energy =  -98.5704880239 delta = 7.76117e-03
                       510 integrals
      iter     5 energy =  -98.5704897454 delta = 4.86598e-04
                       510 integrals
      iter     6 energy =  -98.5704897463 delta = 1.64698e-05

      HOMO is     1  B1 =  -0.462377
      LUMO is     4  A1 =   0.546982

      total scf energy =  -98.5704897463

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            10     1     3     3
        Maximum orthogonalization residual = 3.83802
        Minimum orthogonalization residual = 0.0132853
        The number of electrons in the projected density = 9.9382

  docc = [ 3 0 1 1 ]
  nbasis = 17

  Molecular formula HF

  MPQC options:
    matrixkit     = 
    filename      = basis1_hfscf631gsc2v
    restart_file  = basis1_hfscf631gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 110517 bytes
  integral cache = 31887035 bytes
  nuclear repulsion energy =    4.7625952410

                 17913 integrals
  iter     1 energy =  -99.7951157026 delta = 2.51002e-01
                 17913 integrals
  iter     2 energy =  -99.9614795116 delta = 8.09973e-02
                 17913 integrals
  iter     3 energy =  -99.9880533036 delta = 2.08726e-02
                 17913 integrals
  iter     4 energy =  -99.9945770793 delta = 9.46445e-03
                 17913 integrals
  iter     5 energy =  -99.9949151144 delta = 2.19066e-03
                 17913 integrals
  iter     6 energy =  -99.9949429014 delta = 8.20223e-04
                 17913 integrals
  iter     7 energy =  -99.9949429592 delta = 3.52850e-05
                 17913 integrals
  iter     8 energy =  -99.9949429606 delta = 5.29558e-06
                 17913 integrals
  iter     9 energy =  -99.9949429607 delta = 2.88401e-07
                 17913 integrals
  iter    10 energy =  -99.9949429607 delta = 6.32159e-08

  HOMO is     1  B2 =  -0.620645
  LUMO is     4  A1 =   0.192104

  total scf energy =  -99.9949429607

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0855138500
       2   F   0.0000000000   0.0000000000  -0.0855138500
Value of the MolecularEnergy:  -99.9949429607


  Gradient of the MolecularEnergy:
      1    0.0855138500

  Function Parameters:
    value_accuracy    = 7.466276e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.466276e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HF
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.5000000000]
         2     F [    0.0000000000     0.0000000000    -0.5000000000]
      }
    )
    Atomic Masses:
        1.00783   18.99840

    Bonds:
      STRE       s1     1.00000    1    2         H-F

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 17
    nshell = 6
    nprim  = 15
    name = "6-31G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    H    0.565369  0.434631
      2    F   -0.565369  3.930000  5.629083  0.006287

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_hfscf631gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.18 0.18
  NAO:                        0.01 0.01
  calc:                       0.08 0.08
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.02
        contribution:         0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.06 0.06
      density:                0.01 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.01
      fock:                   0.03 0.04
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.09 0.09
    vector:                   0.01 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:49:03 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf631gsc2v.qci0000644001335200001440000000322610250460724023131 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H  0 0  0.50
  F  0 0 -0.50

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf631gssc2v.in0000644001335200001440000000263610250460724023152 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.500000000000 ]
     F     [     0.000000000000     0.000000000000    -0.500000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf631gssc2v.out0000644001335200001440000001750410250460724023353 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n99
  Start Time: Sun Jan  9 18:47:04 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.5583
      Minimum orthogonalization residual = 0.46927
      docc = [ 3 0 1 1 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    4.7625952410

                       510 integrals
      iter     1 energy =  -98.3085820448 delta = 9.40176e-01
                       510 integrals
      iter     2 energy =  -98.5527588605 delta = 2.16372e-01
                       510 integrals
      iter     3 energy =  -98.5702034832 delta = 6.76557e-02
                       510 integrals
      iter     4 energy =  -98.5704880239 delta = 7.76117e-03
                       510 integrals
      iter     5 energy =  -98.5704897454 delta = 4.86598e-04
                       510 integrals
      iter     6 energy =  -98.5704897463 delta = 1.64698e-05

      HOMO is     1  B1 =  -0.462377
      LUMO is     4  A1 =   0.546982

      total scf energy =  -98.5704897463

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            11     1     4     4
        Maximum orthogonalization residual = 3.94503
        Minimum orthogonalization residual = 0.0129803
        The number of electrons in the projected density = 9.93912

  docc = [ 3 0 1 1 ]
  nbasis = 20

  Molecular formula HF

  MPQC options:
    matrixkit     = 
    filename      = basis1_hfscf631gssc2v
    restart_file  = basis1_hfscf631gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 112268 bytes
  integral cache = 31884372 bytes
  nuclear repulsion energy =    4.7625952410

                 30873 integrals
  iter     1 energy =  -99.7961995450 delta = 2.14359e-01
                 30873 integrals
  iter     2 energy =  -99.9673448671 delta = 6.79844e-02
                 30873 integrals
  iter     3 energy =  -99.9944323450 delta = 1.76690e-02
                 30873 integrals
  iter     4 energy = -100.0010455822 delta = 7.88973e-03
                 30873 integrals
  iter     5 energy = -100.0014374380 delta = 1.97876e-03
                 30873 integrals
  iter     6 energy = -100.0014706835 delta = 7.58505e-04
                 30873 integrals
  iter     7 energy = -100.0014707348 delta = 2.68430e-05
                 30873 integrals
  iter     8 energy = -100.0014707364 delta = 4.66490e-06
                 30873 integrals
  iter     9 energy = -100.0014707364 delta = 2.55655e-07
                 30873 integrals
  iter    10 energy = -100.0014707364 delta = 5.79656e-08

  HOMO is     1  B1 =  -0.619651
  LUMO is     4  A1 =   0.193426

  total scf energy = -100.0014707364

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0966305481
       2   F   0.0000000000   0.0000000000  -0.0966305481
Value of the MolecularEnergy: -100.0014707364


  Gradient of the MolecularEnergy:
      1    0.0966305481

  Function Parameters:
    value_accuracy    = 6.846534e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.846534e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HF
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.5000000000]
         2     F [    0.0000000000     0.0000000000    -0.5000000000]
      }
    )
    Atomic Masses:
        1.00783   18.99840

    Bonds:
      STRE       s1     1.00000    1    2         H-F

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 20
    nshell = 7
    nprim  = 16
    name = "6-31G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    H    0.572874  0.424907  0.002218
      2    F   -0.572874  3.930582  5.635969  0.006324

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_hfscf631gssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.19 0.21
  NAO:                        0.01 0.01
  calc:                       0.11 0.10
    compute gradient:         0.04 0.03
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.03 0.03
        contribution:         0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.07 0.07
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.05 0.05
        accum:                0.00 0.00
        ao_gmat:              0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01
  input:                      0.07 0.10
    vector:                   0.01 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:05 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf631gssc2v.qci0000644001335200001440000000322710250460724023315 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31G**
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H  0 0  0.50
  F  0 0 -0.50

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf631ppgc2v.in0000644001335200001440000000263610250460724023144 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.500000000000 ]
     F     [     0.000000000000     0.000000000000    -0.500000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf631ppgc2v.out0000644001335200001440000001760010250460724023342 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n98
  Start Time: Sun Jan  9 18:47:44 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPg.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.5583
      Minimum orthogonalization residual = 0.46927
      docc = [ 3 0 1 1 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    4.7625952410

                       510 integrals
      iter     1 energy =  -98.3085820448 delta = 9.40176e-01
                       510 integrals
      iter     2 energy =  -98.5527588605 delta = 2.16372e-01
                       510 integrals
      iter     3 energy =  -98.5702034832 delta = 6.76557e-02
                       510 integrals
      iter     4 energy =  -98.5704880239 delta = 7.76117e-03
                       510 integrals
      iter     5 energy =  -98.5704897454 delta = 4.86598e-04
                       510 integrals
      iter     6 energy =  -98.5704897463 delta = 1.64698e-05

      HOMO is     1  B1 =  -0.462377
      LUMO is     4  A1 =   0.546982

      total scf energy =  -98.5704897463

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            10     0     3     3
        Maximum orthogonalization residual = 3.82441
        Minimum orthogonalization residual = 0.0246426
        The number of electrons in the projected density = 9.94724

  docc = [ 3 0 1 1 ]
  nbasis = 16

  Molecular formula HF

  MPQC options:
    matrixkit     = 
    filename      = basis1_hfscf631ppgc2v
    restart_file  = basis1_hfscf631ppgc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 22252 bytes
  integral cache = 31975572 bytes
  nuclear repulsion energy =    4.7625952410

                 12727 integrals
  iter     1 energy =  -99.8072445763 delta = 2.78843e-01
                 12727 integrals
  iter     2 energy =  -99.9564917367 delta = 5.22333e-02
                 12727 integrals
  iter     3 energy =  -99.9851651907 delta = 2.15710e-02
                 12727 integrals
  iter     4 energy =  -99.9897435159 delta = 6.84032e-03
                 12727 integrals
  iter     5 energy =  -99.9904155869 delta = 3.42917e-03
                 12727 integrals
  iter     6 energy =  -99.9904419967 delta = 6.62179e-04
                 12727 integrals
  iter     7 energy =  -99.9904422903 delta = 7.31213e-05
                 12727 integrals
  iter     8 energy =  -99.9904422929 delta = 5.99913e-06
                 12727 integrals
  iter     9 energy =  -99.9904422929 delta = 1.02133e-06
                 12727 integrals
  iter    10 energy =  -99.9904422929 delta = 1.02361e-07
                 12727 integrals
  iter    11 energy =  -99.9904422929 delta = 1.17437e-08

  HOMO is     1  B1 =  -0.646910
  LUMO is     4  A1 =   0.035821

  total scf energy =  -99.9904422929

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0680800753
       2   F   0.0000000000   0.0000000000  -0.0680800753
Value of the MolecularEnergy:  -99.9904422929


  Gradient of the MolecularEnergy:
      1    0.0680800753

  Function Parameters:
    value_accuracy    = 6.687878e-10 (1.000000e-08) (computed)
    gradient_accuracy = 6.687878e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HF
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.5000000000]
         2     F [    0.0000000000     0.0000000000    -0.5000000000]
      }
    )
    Atomic Masses:
        1.00783   18.99840

    Bonds:
      STRE       s1     1.00000    1    2         H-F

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 16
    nshell = 7
    nprim  = 16
    name = "6-31++G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.582873  0.417127
      2    F   -0.582873  3.934425  5.648447

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_hfscf631ppgc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.18 0.19
  NAO:                        0.01 0.01
  calc:                       0.08 0.08
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.02 0.02
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.06 0.06
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.01
      fock:                   0.04 0.04
        accum:                0.00 0.00
        ao_gmat:              0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.09 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:45 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf631ppgc2v.qci0000644001335200001440000000322710250460724023307 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31++G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H  0 0  0.50
  F  0 0 -0.50

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf631ppgsc2v.in0000644001335200001440000000263710250460724023330 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.500000000000 ]
     F     [     0.000000000000     0.000000000000    -0.500000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf631ppgsc2v.out0000644001335200001440000001776610250460724023542 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n103
  Start Time: Sun Jan  9 18:47:12 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPgS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.5583
      Minimum orthogonalization residual = 0.46927
      docc = [ 3 0 1 1 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    4.7625952410

                       510 integrals
      iter     1 energy =  -98.3085820448 delta = 9.40176e-01
                       510 integrals
      iter     2 energy =  -98.5527588605 delta = 2.16372e-01
                       510 integrals
      iter     3 energy =  -98.5702034832 delta = 6.76557e-02
                       510 integrals
      iter     4 energy =  -98.5704880239 delta = 7.76117e-03
                       510 integrals
      iter     5 energy =  -98.5704897454 delta = 4.86598e-04
                       510 integrals
      iter     6 energy =  -98.5704897463 delta = 1.64698e-05

      HOMO is     1  B1 =  -0.462377
      LUMO is     4  A1 =   0.546982

      total scf energy =  -98.5704897463

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            13     1     4     4
        Maximum orthogonalization residual = 4.8636
        Minimum orthogonalization residual = 0.00548739
        The number of electrons in the projected density = 9.94993

  docc = [ 3 0 1 1 ]
  nbasis = 22

  Molecular formula HF

  MPQC options:
    matrixkit     = 
    filename      = basis1_hfscf631ppgsc2v
    restart_file  = basis1_hfscf631ppgsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 114132 bytes
  integral cache = 31881820 bytes
  nuclear repulsion energy =    4.7625952410

                 43351 integrals
  iter     1 energy =  -99.8046854313 delta = 1.95734e-01
                 43351 integrals
  iter     2 energy =  -99.9733207513 delta = 4.56576e-02
                 43351 integrals
  iter     3 energy =  -99.9983165299 delta = 1.71310e-02
                 43351 integrals
  iter     4 energy = -100.0066857276 delta = 6.28242e-03
                 43351 integrals
  iter     5 energy = -100.0074249620 delta = 2.43330e-03
                 43351 integrals
  iter     6 energy = -100.0074811100 delta = 8.02907e-04
                 43351 integrals
  iter     7 energy = -100.0074813468 delta = 4.77206e-05
                 43351 integrals
  iter     8 energy = -100.0074813568 delta = 1.02175e-05
                 43351 integrals
  iter     9 energy = -100.0074813570 delta = 1.17311e-06
                 43351 integrals
  iter    10 energy = -100.0074813570 delta = 3.18373e-07
                 43351 integrals
  iter    11 energy = -100.0074813570 delta = 3.17371e-08
                 43351 integrals
  iter    12 energy = -100.0074813570 delta = 1.07481e-08

  HOMO is     1  B2 =  -0.643061
  LUMO is     4  A1 =   0.038200

  total scf energy = -100.0074813570

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0823101230
       2   F   0.0000000000   0.0000000000  -0.0823101230
Value of the MolecularEnergy: -100.0074813570


  Gradient of the MolecularEnergy:
      1    0.0823101230

  Function Parameters:
    value_accuracy    = 3.411418e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.411418e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HF
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.5000000000]
         2     F [    0.0000000000     0.0000000000    -0.5000000000]
      }
    )
    Atomic Masses:
        1.00783   18.99840

    Bonds:
      STRE       s1     1.00000    1    2         H-F

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 22
    nshell = 8
    nprim  = 17
    name = "6-31++G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    H    0.592224  0.407776
      2    F   -0.592224  3.929432  5.656592  0.006199

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_hfscf631ppgsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.21 0.23
  NAO:                        0.01 0.01
  calc:                       0.13 0.13
    compute gradient:         0.03 0.03
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.03 0.03
        contribution:         0.01 0.02
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.02 0.01
    vector:                   0.10 0.09
      density:                0.01 0.00
      evals:                  0.00 0.01
      extrap:                 0.00 0.01
      fock:                   0.08 0.07
        accum:                0.00 0.00
        ao_gmat:              0.01 0.03
          start thread:       0.01 0.03
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.03 0.01
        sum:                  0.00 0.00
        symm:                 0.04 0.02
  input:                      0.07 0.09
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:47:12 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf631ppgsc2v.qci0000644001335200001440000000323010250460724023464 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31++G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H  0 0  0.50
  F  0 0 -0.50

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf631ppgssc2v.in0000644001335200001440000000264010250460724023505 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.500000000000 ]
     F     [     0.000000000000     0.000000000000    -0.500000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf631ppgssc2v.out0000644001335200001440000001765110250460724023716 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n95
  Start Time: Sun Jan  9 18:46:38 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPgSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.5583
      Minimum orthogonalization residual = 0.46927
      docc = [ 3 0 1 1 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    4.7625952410

                       510 integrals
      iter     1 energy =  -98.3085820448 delta = 9.40176e-01
                       510 integrals
      iter     2 energy =  -98.5527588605 delta = 2.16372e-01
                       510 integrals
      iter     3 energy =  -98.5702034832 delta = 6.76557e-02
                       510 integrals
      iter     4 energy =  -98.5704880239 delta = 7.76117e-03
                       510 integrals
      iter     5 energy =  -98.5704897454 delta = 4.86598e-04
                       510 integrals
      iter     6 energy =  -98.5704897463 delta = 1.64698e-05

      HOMO is     1  B1 =  -0.462377
      LUMO is     4  A1 =   0.546982

      total scf energy =  -98.5704897463

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            14     1     5     5
        Maximum orthogonalization residual = 4.92772
        Minimum orthogonalization residual = 0.0054864
        The number of electrons in the projected density = 9.95067

  docc = [ 3 0 1 1 ]
  nbasis = 25

  Molecular formula HF

  MPQC options:
    matrixkit     = 
    filename      = basis1_hfscf631ppgssc2v
    restart_file  = basis1_hfscf631ppgssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 116109 bytes
  integral cache = 31878691 bytes
  nuclear repulsion energy =    4.7625952410

                 68050 integrals
  iter     1 energy =  -99.8052854094 delta = 1.73003e-01
                 68050 integrals
  iter     2 energy =  -99.9794368772 delta = 4.03051e-02
                 68050 integrals
  iter     3 energy = -100.0048331959 delta = 1.51943e-02
                 68050 integrals
  iter     4 energy = -100.0135733242 delta = 5.58648e-03
                 68050 integrals
  iter     5 energy = -100.0144015079 delta = 2.23913e-03
                 68050 integrals
  iter     6 energy = -100.0144669508 delta = 7.70751e-04
                 68050 integrals
  iter     7 energy = -100.0144671953 delta = 4.17916e-05
                 68050 integrals
  iter     8 energy = -100.0144672075 delta = 9.93171e-06
                 68050 integrals
  iter     9 energy = -100.0144672077 delta = 1.15362e-06
                 68050 integrals
  iter    10 energy = -100.0144672077 delta = 2.80745e-07
                 68050 integrals
  iter    11 energy = -100.0144672077 delta = 3.27623e-08

  HOMO is     1  B2 =  -0.642548
  LUMO is     4  A1 =   0.038097

  total scf energy = -100.0144672077

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0948079108
       2   F   0.0000000000   0.0000000000  -0.0948079108
Value of the MolecularEnergy: -100.0144672077


  Gradient of the MolecularEnergy:
      1    0.0948079108

  Function Parameters:
    value_accuracy    = 9.826657e-09 (1.000000e-08) (computed)
    gradient_accuracy = 9.826657e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HF
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.5000000000]
         2     F [    0.0000000000     0.0000000000    -0.5000000000]
      }
    )
    Atomic Masses:
        1.00783   18.99840

    Bonds:
      STRE       s1     1.00000    1    2         H-F

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 25
    nshell = 9
    nprim  = 18
    name = "6-31++G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    H    0.600409  0.397305  0.002286
      2    F   -0.600409  3.929960  5.664278  0.006171

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_hfscf631ppgssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.25 0.27
  NAO:                        0.01 0.01
  calc:                       0.16 0.16
    compute gradient:         0.05 0.05
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.04 0.04
        contribution:         0.03 0.03
          start thread:       0.03 0.03
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.11 0.11
      density:                0.00 0.00
      evals:                  0.02 0.01
      extrap:                 0.00 0.01
      fock:                   0.09 0.08
        accum:                0.00 0.00
        ao_gmat:              0.03 0.05
          start thread:       0.03 0.05
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.02 0.00
        setup:                0.01 0.02
        sum:                  0.00 0.00
        symm:                 0.03 0.02
  input:                      0.08 0.09
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:39 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscf631ppgssc2v.qci0000644001335200001440000000323110250460724023650 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31++G**
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H  0 0  0.50
  F  0 0 -0.50

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfaugccpv5zc2v.in0000644001335200001440000000264210250460724024030 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.500000000000 ]
     F     [     0.000000000000     0.000000000000    -0.500000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pV5Z"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfaugccpv5zc2v.out0000644001335200001440000002041610250460724024230 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n107
  Start Time: Sun Jan  9 18:47:56 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pv5z.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.5583
      Minimum orthogonalization residual = 0.46927
      docc = [ 3 0 1 1 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    4.7625952410

                       510 integrals
      iter     1 energy =  -98.3085820448 delta = 9.40176e-01
                       510 integrals
      iter     2 energy =  -98.5527588605 delta = 2.16372e-01
                       510 integrals
      iter     3 energy =  -98.5702034832 delta = 6.76557e-02
                       510 integrals
      iter     4 energy =  -98.5704880239 delta = 7.76117e-03
                       510 integrals
      iter     5 energy =  -98.5704897454 delta = 4.86598e-04
                       510 integrals
      iter     6 energy =  -98.5704897463 delta = 1.64698e-05

      HOMO is     1  B1 =  -0.462377
      LUMO is     4  A1 =   0.546982

      total scf energy =  -98.5704897463

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            77    30    50    50
        Maximum orthogonalization residual = 6.27059
        Minimum orthogonalization residual = 2.51895e-05
        The number of electrons in the projected density = 9.99748

  docc = [ 3 0 1 1 ]
  nbasis = 207

  Molecular formula HF

  MPQC options:
    matrixkit     = 
    filename      = basis1_hfscfaugccpv5zc2v
    restart_file  = basis1_hfscfaugccpv5zc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 13139281 bytes
  integral cache = 18516271 bytes
  nuclear repulsion energy =    4.7625952410

             244414531 integrals
  iter     1 energy =  -99.5576262334 delta = 1.72365e-02
             244424655 integrals
  iter     2 energy = -100.0410128781 delta = 7.75017e-03
             244413668 integrals
  iter     3 energy = -100.0568729948 delta = 8.80868e-04
             244424880 integrals
  iter     4 energy = -100.0595795094 delta = 2.86769e-04
             244420805 integrals
  iter     5 energy = -100.0599630172 delta = 6.91786e-05
             244423922 integrals
  iter     6 energy = -100.0602046888 delta = 8.51387e-05
             244418639 integrals
  iter     7 energy = -100.0602375339 delta = 3.20689e-05
             244424880 integrals
  iter     8 energy = -100.0602385579 delta = 6.61831e-06
             244424880 integrals
  iter     9 energy = -100.0602385620 delta = 3.77552e-07
             244424828 integrals
  iter    10 energy = -100.0602385628 delta = 2.03425e-07
             244424880 integrals
  iter    11 energy = -100.0602385628 delta = 1.59424e-08

  HOMO is     1  B2 =  -0.642282
  LUMO is     4  A1 =   0.021484

  total scf energy = -100.0602385628

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0987198422
       2   F   0.0000000000   0.0000000000  -0.0987198422
Value of the MolecularEnergy: -100.0602385628


  Gradient of the MolecularEnergy:
      1    0.0987198422

  Function Parameters:
    value_accuracy    = 1.355622e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.355622e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HF
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.5000000000]
         2     F [    0.0000000000     0.0000000000    -0.5000000000]
      }
    )
    Atomic Masses:
        1.00783   18.99840

    Bonds:
      STRE       s1     1.00000    1    2         H-F

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 207
    nshell = 46
    nprim  = 61
    name = "aug-cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    H    0.565276  0.430456  0.002819  0.001120  0.000320  0.000009
      2    F   -0.565276  3.926798  5.629602  0.008116  0.000581  0.000115  0.000064

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_hfscfaugccpv5zc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU    Wall
mpqc:                         1385.35 1385.39
  NAO:                           0.85    0.85
  calc:                       1383.33 1383.30
    compute gradient:          336.07  336.06
      nuc rep:                   0.00    0.00
      one electron gradient:     1.86    1.86
      overlap gradient:          0.50    0.50
      two electron gradient:   333.71  333.70
        contribution:          326.25  326.24
          start thread:        326.24  326.22
          stop thread:           0.00    0.00
        setup:                   7.46    7.46
    vector:                   1047.26 1047.24
      density:                   0.03    0.03
      evals:                     0.12    0.14
      extrap:                    0.11    0.11
      fock:                   1046.28 1046.23
        accum:                   0.00    0.00
        ao_gmat:              1042.40 1042.36
          start thread:       1042.40 1042.35
          stop thread:           0.00    0.00
        init pmax:               0.00    0.00
        local data:              0.13    0.14
        setup:                   1.60    1.60
        sum:                     0.00    0.00
        symm:                    1.74    1.75
  input:                         1.17    1.24
    vector:                      0.02    0.02
      density:                   0.00    0.00
      evals:                     0.00    0.00
      extrap:                    0.00    0.00
      fock:                      0.01    0.01
        accum:                   0.00    0.00
        ao_gmat:                 0.00    0.00
          start thread:          0.00    0.00
          stop thread:           0.00    0.00
        init pmax:               0.00    0.00
        local data:              0.00    0.00
        setup:                   0.00    0.00
        sum:                     0.00    0.00
        symm:                    0.01    0.00

  End Time: Sun Jan  9 19:11:01 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfaugccpv5zc2v.qci0000644001335200001440000000323310250460724024173 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
aug-cc-pV5Z
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H  0 0  0.50
  F  0 0 -0.50

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfaugccpvdzc2v.in0000644001335200001440000000264210250460724024107 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.500000000000 ]
     F     [     0.000000000000     0.000000000000    -0.500000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfaugccpvdzc2v.out0000644001335200001440000001766210250460724024320 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n81
  Start Time: Sun Jan  9 18:48:12 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.5583
      Minimum orthogonalization residual = 0.46927
      docc = [ 3 0 1 1 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    4.7625952410

                       510 integrals
      iter     1 energy =  -98.3085820448 delta = 9.40176e-01
                       510 integrals
      iter     2 energy =  -98.5527588605 delta = 2.16372e-01
                       510 integrals
      iter     3 energy =  -98.5702034832 delta = 6.76557e-02
                       510 integrals
      iter     4 energy =  -98.5704880239 delta = 7.76117e-03
                       510 integrals
      iter     5 energy =  -98.5704897454 delta = 4.86598e-04
                       510 integrals
      iter     6 energy =  -98.5704897463 delta = 1.64698e-05

      HOMO is     1  B1 =  -0.462377
      LUMO is     4  A1 =   0.546982

      total scf energy =  -98.5704897463

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            16     2     7     7
        Maximum orthogonalization residual = 3.92794
        Minimum orthogonalization residual = 0.00272566
        The number of electrons in the projected density = 9.94569

  docc = [ 3 0 1 1 ]
  nbasis = 32

  Molecular formula HF

  MPQC options:
    matrixkit     = 
    filename      = basis1_hfscfaugccpvdzc2v
    restart_file  = basis1_hfscfaugccpvdzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 130299 bytes
  integral cache = 31861253 bytes
  nuclear repulsion energy =    4.7625952410

                162171 integrals
  iter     1 energy =  -99.8125693011 delta = 1.39960e-01
                162171 integrals
  iter     2 energy =  -99.9841179364 delta = 3.23711e-02
                162171 integrals
  iter     3 energy = -100.0151367407 delta = 1.24733e-02
                162170 integrals
  iter     4 energy = -100.0225418500 delta = 4.08256e-03
                162171 integrals
  iter     5 energy = -100.0235944933 delta = 2.05884e-03
                162171 integrals
  iter     6 energy = -100.0236797968 delta = 7.42211e-04
                162171 integrals
  iter     7 energy = -100.0236805161 delta = 6.88212e-05
                162171 integrals
  iter     8 energy = -100.0236805276 delta = 9.03353e-06
                162171 integrals
  iter     9 energy = -100.0236805283 delta = 1.80786e-06
                162171 integrals
  iter    10 energy = -100.0236805283 delta = 1.87340e-07
                162171 integrals
  iter    11 energy = -100.0236805283 delta = 3.86314e-08

  HOMO is     1  B1 =  -0.642669
  LUMO is     4  A1 =   0.032826

  total scf energy = -100.0236805283

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0952318441
       2   F   0.0000000000   0.0000000000  -0.0952318441
Value of the MolecularEnergy: -100.0236805283


  Gradient of the MolecularEnergy:
      1    0.0952318441

  Function Parameters:
    value_accuracy    = 3.798456e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.798456e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HF
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.5000000000]
         2     F [    0.0000000000     0.0000000000    -0.5000000000]
      }
    )
    Atomic Masses:
        1.00783   18.99840

    Bonds:
      STRE       s1     1.00000    1    2         H-F

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 32
    nshell = 13
    nprim  = 24
    name = "aug-cc-pVDZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    H    0.590853  0.404384  0.004763
      2    F   -0.590853  3.930985  5.652271  0.007598

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_hfscfaugccpvdzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.56 0.57
  NAO:                        0.02 0.02
  calc:                       0.43 0.43
    compute gradient:         0.14 0.14
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.12 0.13
        contribution:         0.09 0.09
          start thread:       0.09 0.09
          stop thread:        0.00 0.00
        setup:                0.03 0.03
    vector:                   0.29 0.29
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.26 0.26
        accum:                0.00 0.00
        ao_gmat:              0.21 0.20
          start thread:       0.21 0.20
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.03 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.03
  input:                      0.10 0.11
    vector:                   0.01 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:13 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfaugccpvdzc2v.qci0000644001335200001440000000323310250460724024252 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
aug-cc-pVDZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H  0 0  0.50
  F  0 0 -0.50

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfaugccpvqzc2v.in0000644001335200001440000000264210250460724024124 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.500000000000 ]
     F     [     0.000000000000     0.000000000000    -0.500000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pVQZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfaugccpvqzc2v.out0000644001335200001440000002023210250460724024320 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n109
  Start Time: Sun Jan  9 18:46:29 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvqz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.5583
      Minimum orthogonalization residual = 0.46927
      docc = [ 3 0 1 1 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    4.7625952410

                       510 integrals
      iter     1 energy =  -98.3085820448 delta = 9.40176e-01
                       510 integrals
      iter     2 energy =  -98.5527588605 delta = 2.16372e-01
                       510 integrals
      iter     3 energy =  -98.5702034832 delta = 6.76557e-02
                       510 integrals
      iter     4 energy =  -98.5704880239 delta = 7.76117e-03
                       510 integrals
      iter     5 energy =  -98.5704897454 delta = 4.86598e-04
                       510 integrals
      iter     6 energy =  -98.5704897463 delta = 1.64698e-05

      HOMO is     1  B1 =  -0.462377
      LUMO is     4  A1 =   0.546982

      total scf energy =  -98.5704897463

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            50    16    30    30
        Maximum orthogonalization residual = 5.47081
        Minimum orthogonalization residual = 0.00015122
        The number of electrons in the projected density = 9.99611

  docc = [ 3 0 1 1 ]
  nbasis = 126

  Molecular formula HF

  MPQC options:
    matrixkit     = 
    filename      = basis1_hfscfaugccpvqzc2v
    restart_file  = basis1_hfscfaugccpvqzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3491785 bytes
  integral cache = 28380199 bytes
  nuclear repulsion energy =    4.7625952410

              34367896 integrals
  iter     1 energy =  -99.5482967373 delta = 3.19613e-02
              34367896 integrals
  iter     2 energy = -100.0390195191 delta = 1.02780e-02
              34367896 integrals
  iter     3 energy = -100.0546318540 delta = 2.01741e-03
              34367896 integrals
  iter     4 energy = -100.0576462483 delta = 7.05766e-04
              34367815 integrals
  iter     5 energy = -100.0579970261 delta = 1.41243e-04
              34367815 integrals
  iter     6 energy = -100.0582485367 delta = 2.05398e-04
              34367896 integrals
  iter     7 energy = -100.0582604530 delta = 4.47080e-05
              34367896 integrals
  iter     8 energy = -100.0582607324 delta = 7.19209e-06
              34367896 integrals
  iter     9 energy = -100.0582607378 delta = 1.23286e-06
              34367896 integrals
  iter    10 energy = -100.0582607379 delta = 1.39056e-07
              34367896 integrals
  iter    11 energy = -100.0582607379 delta = 3.09410e-08

  HOMO is     1  B2 =  -0.642334
  LUMO is     4  A1 =   0.025890

  total scf energy = -100.0582607379

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0985395112
       2   F   0.0000000000   0.0000000000  -0.0985395112
Value of the MolecularEnergy: -100.0582607379


  Gradient of the MolecularEnergy:
      1    0.0985395112

  Function Parameters:
    value_accuracy    = 7.371379e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.371379e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HF
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.5000000000]
         2     F [    0.0000000000     0.0000000000    -0.5000000000]
      }
    )
    Atomic Masses:
        1.00783   18.99840

    Bonds:
      STRE       s1     1.00000    1    2         H-F

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 126
    nshell = 33
    nprim  = 45
    name = "aug-cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    H    0.573395  0.422975  0.002633  0.000869  0.000128
      2    F   -0.573395  3.926044  5.638267  0.008567  0.000462  0.000056

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_hfscfaugccpvqzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         113.15 113.17
  NAO:                          0.23   0.23
  calc:                       112.63 112.63
    compute gradient:          25.05  25.05
      nuc rep:                  0.00   0.00
      one electron gradient:    0.26   0.27
      overlap gradient:         0.10   0.10
      two electron gradient:   24.69  24.68
        contribution:          23.54  23.54
          start thread:        23.54  23.53
          stop thread:          0.00   0.00
        setup:                  1.15   1.14
    vector:                    87.58  87.58
      density:                  0.00   0.01
      evals:                    0.05   0.04
      extrap:                   0.06   0.04
      fock:                    87.36  87.37
        accum:                  0.00   0.00
        ao_gmat:               86.57  86.58
          start thread:        86.57  86.58
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.07   0.05
        setup:                  0.30   0.31
        sum:                    0.00   0.00
        symm:                   0.35   0.36
  input:                        0.29   0.30
    vector:                     0.02   0.02
      density:                  0.00   0.00
      evals:                    0.01   0.00
      extrap:                   0.00   0.00
      fock:                     0.01   0.01
        accum:                  0.00   0.00
        ao_gmat:                0.01   0.00
          start thread:         0.01   0.00
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.00   0.00
        setup:                  0.00   0.00
        sum:                    0.00   0.00
        symm:                   0.00   0.00

  End Time: Sun Jan  9 18:48:22 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfaugccpvqzc2v.qci0000644001335200001440000000323310250460724024267 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
aug-cc-pVQZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H  0 0  0.50
  F  0 0 -0.50

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfaugccpvtzc2v.in0000644001335200001440000000264210250460724024127 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.500000000000 ]
     F     [     0.000000000000     0.000000000000    -0.500000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pVTZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfaugccpvtzc2v.out0000644001335200001440000001772210250460724024335 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n106
  Start Time: Sun Jan  9 18:47:03 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvtz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.5583
      Minimum orthogonalization residual = 0.46927
      docc = [ 3 0 1 1 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    4.7625952410

                       510 integrals
      iter     1 energy =  -98.3085820448 delta = 9.40176e-01
                       510 integrals
      iter     2 energy =  -98.5527588605 delta = 2.16372e-01
                       510 integrals
      iter     3 energy =  -98.5702034832 delta = 6.76557e-02
                       510 integrals
      iter     4 energy =  -98.5704880239 delta = 7.76117e-03
                       510 integrals
      iter     5 energy =  -98.5704897454 delta = 4.86598e-04
                       510 integrals
      iter     6 energy =  -98.5704897463 delta = 1.64698e-05

      HOMO is     1  B1 =  -0.462377
      LUMO is     4  A1 =   0.546982

      total scf energy =  -98.5704897463

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            30     7    16    16
        Maximum orthogonalization residual = 4.74794
        Minimum orthogonalization residual = 0.000458684
        The number of electrons in the projected density = 9.99056

  docc = [ 3 0 1 1 ]
  nbasis = 69

  Molecular formula HF

  MPQC options:
    matrixkit     = 
    filename      = basis1_hfscfaugccpvtzc2v
    restart_file  = basis1_hfscfaugccpvtzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 749205 bytes
  integral cache = 31212155 bytes
  nuclear repulsion energy =    4.7625952410

               3222102 integrals
  iter     1 energy =  -99.6876866810 delta = 5.79660e-02
               3222102 integrals
  iter     2 energy = -100.0317266988 delta = 1.92457e-02
               3222102 integrals
  iter     3 energy = -100.0476998908 delta = 5.18396e-03
               3222102 integrals
  iter     4 energy = -100.0504443819 delta = 1.36040e-03
               3222102 integrals
  iter     5 energy = -100.0508584844 delta = 4.13473e-04
               3222102 integrals
  iter     6 energy = -100.0510292138 delta = 3.26994e-04
               3222102 integrals
  iter     7 energy = -100.0510422251 delta = 8.25309e-05
               3222102 integrals
  iter     8 energy = -100.0510442257 delta = 4.84819e-05
               3222102 integrals
  iter     9 energy = -100.0510442278 delta = 1.51560e-06
               3222102 integrals
  iter    10 energy = -100.0510442279 delta = 3.74585e-07
               3222102 integrals
  iter    11 energy = -100.0510442279 delta = 4.23572e-08

  HOMO is     1  B1 =  -0.642402
  LUMO is     4  A1 =   0.028124

  total scf energy = -100.0510442279

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0972730801
       2   F   0.0000000000   0.0000000000  -0.0972730801
Value of the MolecularEnergy: -100.0510442279


  Gradient of the MolecularEnergy:
      1    0.0972730801

  Function Parameters:
    value_accuracy    = 8.583091e-09 (1.000000e-08) (computed)
    gradient_accuracy = 8.583091e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HF
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.5000000000]
         2     F [    0.0000000000     0.0000000000    -0.5000000000]
      }
    )
    Atomic Masses:
        1.00783   18.99840

    Bonds:
      STRE       s1     1.00000    1    2         H-F

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 69
    nshell = 22
    nprim  = 33
    name = "aug-cc-pVTZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    H    0.572174  0.424965  0.002213  0.000648
      2    F   -0.572174  3.925809  5.636489  0.009356  0.000520

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_hfscfaugccpvtzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         7.62 7.65
  NAO:                        0.08 0.07
  calc:                       7.40 7.41
    compute gradient:         1.81 1.81
      nuc rep:                0.00 0.00
      one electron gradient:  0.05 0.05
      overlap gradient:       0.02 0.02
      two electron gradient:  1.74 1.74
        contribution:         1.58 1.58
          start thread:       1.58 1.58
          stop thread:        0.00 0.00
        setup:                0.16 0.16
    vector:                   5.59 5.59
      density:                0.00 0.00
      evals:                  0.02 0.01
      extrap:                 0.02 0.02
      fock:                   5.52 5.52
        accum:                0.00 0.00
        ao_gmat:              5.33 5.33
          start thread:       5.33 5.32
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.02 0.02
        setup:                0.08 0.07
        sum:                  0.00 0.00
        symm:                 0.09 0.09
  input:                      0.14 0.17
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:47:10 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfaugccpvtzc2v.qci0000644001335200001440000000323310250460724024272 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
aug-cc-pVTZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H  0 0  0.50
  F  0 0 -0.50

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfccpv5zc2v.in0000644001335200001440000000263610250460724023336 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.500000000000 ]
     F     [     0.000000000000     0.000000000000    -0.500000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pV5Z"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfccpv5zc2v.out0000644001335200001440000002025010250460724023527 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n92
  Start Time: Sun Jan  9 18:46:43 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pv5z.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.5583
      Minimum orthogonalization residual = 0.46927
      docc = [ 3 0 1 1 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    4.7625952410

                       510 integrals
      iter     1 energy =  -98.3085820448 delta = 9.40176e-01
                       510 integrals
      iter     2 energy =  -98.5527588605 delta = 2.16372e-01
                       510 integrals
      iter     3 energy =  -98.5702034832 delta = 6.76557e-02
                       510 integrals
      iter     4 energy =  -98.5704880239 delta = 7.76117e-03
                       510 integrals
      iter     5 energy =  -98.5704897454 delta = 4.86598e-04
                       510 integrals
      iter     6 energy =  -98.5704897463 delta = 1.64698e-05

      HOMO is     1  B1 =  -0.462377
      LUMO is     4  A1 =   0.546982

      total scf energy =  -98.5704897463

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            56    20    35    35
        Maximum orthogonalization residual = 5.54811
        Minimum orthogonalization residual = 0.000132538
        The number of electrons in the projected density = 9.99727

  docc = [ 3 0 1 1 ]
  nbasis = 146

  Molecular formula HF

  MPQC options:
    matrixkit     = 
    filename      = basis1_hfscfccpv5zc2v
    restart_file  = basis1_hfscfccpv5zc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 13070366 bytes
  integral cache = 18757938 bytes
  nuclear repulsion energy =    4.7625952410

              61765675 integrals
  iter     1 energy =  -99.5589170007 delta = 2.29303e-02
              61776224 integrals
  iter     2 energy = -100.0409332770 delta = 7.13796e-03
              61760518 integrals
  iter     3 energy = -100.0566335930 delta = 1.12823e-03
              61777290 integrals
  iter     4 energy = -100.0594407651 delta = 4.54032e-04
              61774103 integrals
  iter     5 energy = -100.0598843002 delta = 1.20285e-04
              61772927 integrals
  iter     6 energy = -100.0600549579 delta = 1.02217e-04
              61777290 integrals
  iter     7 energy = -100.0600766410 delta = 3.39493e-05
              61773758 integrals
  iter     8 energy = -100.0600775826 delta = 8.12710e-06
              61777290 integrals
  iter     9 energy = -100.0600775864 delta = 6.74902e-07
              61775522 integrals
  iter    10 energy = -100.0600775867 delta = 1.63310e-07
              61777290 integrals
  iter    11 energy = -100.0600775867 delta = 3.48230e-08

  HOMO is     1  B2 =  -0.641770
  LUMO is     4  A1 =   0.079711

  total scf energy = -100.0600775867

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0988260165
       2   F   0.0000000000   0.0000000000  -0.0988260165
Value of the MolecularEnergy: -100.0600775867


  Gradient of the MolecularEnergy:
      1    0.0988260165

  Function Parameters:
    value_accuracy    = 4.255096e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.255096e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HF
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.5000000000]
         2     F [    0.0000000000     0.0000000000    -0.5000000000]
      }
    )
    Atomic Masses:
        1.00783   18.99840

    Bonds:
      STRE       s1     1.00000    1    2         H-F

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 146
    nshell = 35
    nprim  = 50
    name = "cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    H    0.565046  0.431357  0.002589  0.000858  0.000135  0.000015
      2    F   -0.565046  3.926684  5.629910  0.007567  0.000761  0.000119  0.000006

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_hfscfccpv5zc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         302.10 302.12
  NAO:                          0.41   0.40
  calc:                       301.06 301.08
    compute gradient:          70.70  70.71
      nuc rep:                  0.00   0.00
      one electron gradient:    0.80   0.80
      overlap gradient:         0.23   0.23
      two electron gradient:   69.67  69.67
        contribution:          66.72  66.72
          start thread:        66.71  66.71
          stop thread:          0.00   0.00
        setup:                  2.95   2.95
    vector:                   230.36 230.37
      density:                  0.01   0.01
      evals:                    0.06   0.06
      extrap:                   0.05   0.05
      fock:                   229.94 229.94
        accum:                  0.00   0.00
        ao_gmat:              227.85 227.85
          start thread:       227.85 227.85
          stop thread:          0.00   0.00
        init pmax:              0.01   0.00
        local data:             0.06   0.07
        setup:                  0.85   0.86
        sum:                    0.00   0.00
        symm:                   0.93   0.95
  input:                        0.63   0.64
    vector:                     0.02   0.02
      density:                  0.00   0.00
      evals:                    0.00   0.00
      extrap:                   0.02   0.00
      fock:                     0.00   0.01
        accum:                  0.00   0.00
        ao_gmat:                0.00   0.00
          start thread:         0.00   0.00
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.00   0.00
        setup:                  0.00   0.00
        sum:                    0.00   0.00
        symm:                   0.00   0.00

  End Time: Sun Jan  9 18:51:45 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfccpv5zc2v.qci0000644001335200001440000000322710250460724023501 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
cc-pV5Z
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H  0 0  0.50
  F  0 0 -0.50

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfccpvdzc2v.in0000644001335200001440000000263610250460724023415 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.500000000000 ]
     F     [     0.000000000000     0.000000000000    -0.500000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfccpvdzc2v.out0000644001335200001440000001750410250460724023616 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n84
  Start Time: Sun Jan  9 18:47:11 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.5583
      Minimum orthogonalization residual = 0.46927
      docc = [ 3 0 1 1 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    4.7625952410

                       510 integrals
      iter     1 energy =  -98.3085820448 delta = 9.40176e-01
                       510 integrals
      iter     2 energy =  -98.5527588605 delta = 2.16372e-01
                       510 integrals
      iter     3 energy =  -98.5702034832 delta = 6.76557e-02
                       510 integrals
      iter     4 energy =  -98.5704880239 delta = 7.76117e-03
                       510 integrals
      iter     5 energy =  -98.5704897454 delta = 4.86598e-04
                       510 integrals
      iter     6 energy =  -98.5704897463 delta = 1.64698e-05

      HOMO is     1  B1 =  -0.462377
      LUMO is     4  A1 =   0.546982

      total scf energy =  -98.5704897463

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            10     1     4     4
        Maximum orthogonalization residual = 2.79822
        Minimum orthogonalization residual = 0.0602648
        The number of electrons in the projected density = 9.93346

  docc = [ 3 0 1 1 ]
  nbasis = 19

  Molecular formula HF

  MPQC options:
    matrixkit     = 
    filename      = basis1_hfscfccpvdzc2v
    restart_file  = basis1_hfscfccpvdzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 118164 bytes
  integral cache = 31878796 bytes
  nuclear repulsion energy =    4.7625952410

                 23142 integrals
  iter     1 energy =  -99.8061120985 delta = 2.28301e-01
                 23142 integrals
  iter     2 energy =  -99.9705947943 delta = 5.04763e-02
                 23142 integrals
  iter     3 energy = -100.0046191518 delta = 2.01272e-02
                 23142 integrals
  iter     4 energy = -100.0092633247 delta = 5.95746e-03
                 23142 integrals
  iter     5 energy = -100.0098467959 delta = 2.64590e-03
                 23142 integrals
  iter     6 energy = -100.0098699657 delta = 6.00851e-04
                 23142 integrals
  iter     7 energy = -100.0098700452 delta = 2.89208e-05
                 23142 integrals
  iter     8 energy = -100.0098700459 delta = 1.80692e-06
                 23142 integrals
  iter     9 energy = -100.0098700459 delta = 4.66147e-07
                 23142 integrals
  iter    10 energy = -100.0098700459 delta = 2.63027e-08

  HOMO is     1  B1 =  -0.621198
  LUMO is     4  A1 =   0.164493

  total scf energy = -100.0098700459

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0941101577
       2   F   0.0000000000   0.0000000000  -0.0941101577
Value of the MolecularEnergy: -100.0098700459


  Gradient of the MolecularEnergy:
      1    0.0941101577

  Function Parameters:
    value_accuracy    = 2.913981e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.913981e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HF
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.5000000000]
         2     F [    0.0000000000     0.0000000000    -0.5000000000]
      }
    )
    Atomic Masses:
        1.00783   18.99840

    Bonds:
      STRE       s1     1.00000    1    2         H-F

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 19
    nshell = 8
    nprim  = 19
    name = "cc-pVDZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    H    0.555420  0.439002  0.005578
      2    F   -0.555420  3.930591  5.622118  0.002712

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_hfscfccpvdzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.28 0.31
  NAO:                        0.01 0.01
  calc:                       0.18 0.18
    compute gradient:         0.06 0.06
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.05 0.05
        contribution:         0.03 0.02
          start thread:       0.03 0.02
          stop thread:        0.00 0.00
        setup:                0.02 0.02
    vector:                   0.12 0.12
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.11 0.10
        accum:                0.00 0.00
        ao_gmat:              0.11 0.07
          start thread:       0.11 0.07
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.02
  input:                      0.09 0.12
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:47:12 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfccpvdzc2v.qci0000644001335200001440000000322710250460724023560 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
cc-pVDZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H  0 0  0.50
  F  0 0 -0.50

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfccpvqzc2v.in0000644001335200001440000000263610250460724023432 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.500000000000 ]
     F     [     0.000000000000     0.000000000000    -0.500000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVQZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfccpvqzc2v.out0000644001335200001440000002006210250460724023624 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n94
  Start Time: Sun Jan  9 18:47:14 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvqz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.5583
      Minimum orthogonalization residual = 0.46927
      docc = [ 3 0 1 1 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    4.7625952410

                       510 integrals
      iter     1 energy =  -98.3085820448 delta = 9.40176e-01
                       510 integrals
      iter     2 energy =  -98.5527588605 delta = 2.16372e-01
                       510 integrals
      iter     3 energy =  -98.5702034832 delta = 6.76557e-02
                       510 integrals
      iter     4 energy =  -98.5704880239 delta = 7.76117e-03
                       510 integrals
      iter     5 energy =  -98.5704897454 delta = 4.86598e-04
                       510 integrals
      iter     6 energy =  -98.5704897463 delta = 1.64698e-05

      HOMO is     1  B1 =  -0.462377
      LUMO is     4  A1 =   0.546982

      total scf energy =  -98.5704897463

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            35    10    20    20
        Maximum orthogonalization residual = 4.66394
        Minimum orthogonalization residual = 0.00105746
        The number of electrons in the projected density = 9.99556

  docc = [ 3 0 1 1 ]
  nbasis = 85

  Molecular formula HF

  MPQC options:
    matrixkit     = 
    filename      = basis1_hfscfccpvqzc2v
    restart_file  = basis1_hfscfccpvqzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3450628 bytes
  integral cache = 28490892 bytes
  nuclear repulsion energy =    4.7625952410

               7368534 integrals
  iter     1 energy =  -99.5478116041 delta = 4.47404e-02
               7369090 integrals
  iter     2 energy = -100.0386260582 delta = 1.28841e-02
               7369086 integrals
  iter     3 energy = -100.0537341052 delta = 2.23250e-03
               7369090 integrals
  iter     4 energy = -100.0567430904 delta = 9.86780e-04
               7369080 integrals
  iter     5 energy = -100.0570640407 delta = 1.41434e-04
               7369086 integrals
  iter     6 energy = -100.0573083733 delta = 2.76325e-04
               7369090 integrals
  iter     7 energy = -100.0573125772 delta = 2.92534e-05
               7369086 integrals
  iter     8 energy = -100.0573127559 delta = 7.07886e-06
               7369090 integrals
  iter     9 energy = -100.0573127575 delta = 9.73727e-07
               7369076 integrals
  iter    10 energy = -100.0573127575 delta = 2.01340e-07
               7369090 integrals
  iter    11 energy = -100.0573127575 delta = 2.19067e-08

  HOMO is     1  B1 =  -0.639664
  LUMO is     4  A1 =   0.105476

  total scf energy = -100.0573127575

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0989861785
       2   F   0.0000000000   0.0000000000  -0.0989861785
Value of the MolecularEnergy: -100.0573127575


  Gradient of the MolecularEnergy:
      1    0.0989861785

  Function Parameters:
    value_accuracy    = 1.742730e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.742730e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HF
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.5000000000]
         2     F [    0.0000000000     0.0000000000    -0.5000000000]
      }
    )
    Atomic Masses:
        1.00783   18.99840

    Bonds:
      STRE       s1     1.00000    1    2         H-F

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 85
    nshell = 24
    nprim  = 36
    name = "cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    H    0.570708  0.425444  0.003243  0.000451  0.000154
      2    F   -0.570708  3.925912  5.636973  0.007312  0.000480  0.000031

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_hfscfccpvqzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         22.25 22.27
  NAO:                         0.11  0.11
  calc:                       21.93 21.93
    compute gradient:          5.39  5.40
      nuc rep:                 0.00  0.00
      one electron gradient:   0.11  0.11
      overlap gradient:        0.04  0.04
      two electron gradient:   5.24  5.24
        contribution:          4.78  4.78
          start thread:        4.78  4.78
          stop thread:         0.00  0.00
        setup:                 0.46  0.46
    vector:                   16.53 16.53
      density:                 0.00  0.01
      evals:                   0.03  0.02
      extrap:                  0.01  0.02
      fock:                   16.43 16.42
        accum:                 0.00  0.00
        ao_gmat:              15.99 16.00
          start thread:       15.99 15.98
          stop thread:         0.00  0.00
        init pmax:             0.01  0.00
        local data:            0.01  0.02
        setup:                 0.17  0.17
        sum:                   0.00  0.00
        symm:                  0.20  0.19
  input:                       0.21  0.23
    vector:                    0.02  0.02
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.02  0.00
      fock:                    0.00  0.01
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.00
          start thread:        0.00  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.00  0.00

  End Time: Sun Jan  9 18:47:36 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfccpvqzc2v.qci0000644001335200001440000000322710250460724023575 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
cc-pVQZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H  0 0  0.50
  F  0 0 -0.50

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfccpvtzc2v.in0000644001335200001440000000263610250460724023435 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.500000000000 ]
     F     [     0.000000000000     0.000000000000    -0.500000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVTZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfccpvtzc2v.out0000644001335200001440000001770010250460724023634 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n111
  Start Time: Sun Jan  9 18:48:57 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvtz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.5583
      Minimum orthogonalization residual = 0.46927
      docc = [ 3 0 1 1 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    4.7625952410

                       510 integrals
      iter     1 energy =  -98.3085820448 delta = 9.40176e-01
                       510 integrals
      iter     2 energy =  -98.5527588605 delta = 2.16372e-01
                       510 integrals
      iter     3 energy =  -98.5702034832 delta = 6.76557e-02
                       510 integrals
      iter     4 energy =  -98.5704880239 delta = 7.76117e-03
                       510 integrals
      iter     5 energy =  -98.5704897454 delta = 4.86598e-04
                       510 integrals
      iter     6 energy =  -98.5704897463 delta = 1.64698e-05

      HOMO is     1  B1 =  -0.462377
      LUMO is     4  A1 =   0.546982

      total scf energy =  -98.5704897463

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            20     4    10    10
        Maximum orthogonalization residual = 3.80055
        Minimum orthogonalization residual = 0.00555114
        The number of electrons in the projected density = 9.98918

  docc = [ 3 0 1 1 ]
  nbasis = 44

  Molecular formula HF

  MPQC options:
    matrixkit     = 
    filename      = basis1_hfscfccpvtzc2v
    restart_file  = basis1_hfscfccpvtzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 725888 bytes
  integral cache = 31258272 bytes
  nuclear repulsion energy =    4.7625952410

                567721 integrals
  iter     1 energy =  -99.6739564612 delta = 9.00386e-02
                567721 integrals
  iter     2 energy = -100.0302280911 delta = 2.90149e-02
                567721 integrals
  iter     3 energy = -100.0453450618 delta = 5.00846e-03
                567721 integrals
  iter     4 energy = -100.0472812807 delta = 1.44949e-03
                567721 integrals
  iter     5 energy = -100.0476199347 delta = 4.14147e-04
                567721 integrals
  iter     6 energy = -100.0477577436 delta = 4.72129e-04
                567721 integrals
  iter     7 energy = -100.0477586886 delta = 2.96564e-05
                567721 integrals
  iter     8 energy = -100.0477587258 delta = 7.72866e-06
                567721 integrals
  iter     9 energy = -100.0477587262 delta = 8.61986e-07
                567721 integrals
  iter    10 energy = -100.0477587262 delta = 1.52025e-07
                567721 integrals
  iter    11 energy = -100.0477587262 delta = 4.54937e-08

  HOMO is     1  B2 =  -0.635073
  LUMO is     4  A1 =   0.128125

  total scf energy = -100.0477587262

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0985811529
       2   F   0.0000000000   0.0000000000  -0.0985811529
Value of the MolecularEnergy: -100.0477587262


  Gradient of the MolecularEnergy:
      1    0.0985811529

  Function Parameters:
    value_accuracy    = 4.907950e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.907950e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HF
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.5000000000]
         2     F [    0.0000000000     0.0000000000    -0.5000000000]
      }
    )
    Atomic Masses:
        1.00783   18.99840

    Bonds:
      STRE       s1     1.00000    1    2         H-F

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 44
    nshell = 15
    nprim  = 26
    name = "cc-pVTZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    H    0.562635  0.433556  0.003808  0.000001
      2    F   -0.562635  3.925377  5.630131  0.006959  0.000168

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_hfscfccpvtzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         1.46 1.49
  NAO:                        0.03 0.04
  calc:                       1.31 1.31
    compute gradient:         0.50 0.50
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  0.47 0.47
        contribution:         0.39 0.38
          start thread:       0.39 0.38
          stop thread:        0.00 0.00
        setup:                0.08 0.09
    vector:                   0.81 0.81
      density:                0.02 0.00
      evals:                  0.00 0.01
      extrap:                 0.02 0.01
      fock:                   0.75 0.77
        accum:                0.00 0.00
        ao_gmat:              0.65 0.66
          start thread:       0.65 0.66
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.01
        setup:                0.05 0.04
        sum:                  0.00 0.00
        symm:                 0.05 0.05
  input:                      0.12 0.15
    vector:                   0.02 0.02
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:59 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfccpvtzc2v.qci0000644001335200001440000000322710250460724023600 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
cc-pVTZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H  0 0  0.50
  F  0 0 -0.50

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfpc0augc2v.in0000644001335200001440000000263710250460724023304 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.500000000000 ]
     F     [     0.000000000000     0.000000000000    -0.500000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-0-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfpc0augc2v.out0000644001335200001440000001760310250460724023504 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n108
  Start Time: Sun Jan  9 18:47:08 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-0-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.5583
      Minimum orthogonalization residual = 0.46927
      docc = [ 3 0 1 1 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    4.7625952410

                       510 integrals
      iter     1 energy =  -98.3085820448 delta = 9.40176e-01
                       510 integrals
      iter     2 energy =  -98.5527588605 delta = 2.16372e-01
                       510 integrals
      iter     3 energy =  -98.5702034832 delta = 6.76557e-02
                       510 integrals
      iter     4 energy =  -98.5704880239 delta = 7.76117e-03
                       510 integrals
      iter     5 energy =  -98.5704897454 delta = 4.86598e-04
                       510 integrals
      iter     6 energy =  -98.5704897463 delta = 1.64698e-05

      HOMO is     1  B1 =  -0.462377
      LUMO is     4  A1 =   0.546982

      total scf energy =  -98.5704897463

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            10     0     3     3
        Maximum orthogonalization residual = 3.2685
        Minimum orthogonalization residual = 0.0390317
        The number of electrons in the projected density = 9.91343

  docc = [ 3 0 1 1 ]
  nbasis = 16

  Molecular formula HF

  MPQC options:
    matrixkit     = 
    filename      = basis1_hfscfpc0augc2v
    restart_file  = basis1_hfscfpc0augc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 19271 bytes
  integral cache = 31978553 bytes
  nuclear repulsion energy =    4.7625952410

                 10726 integrals
  iter     1 energy =  -99.5430898113 delta = 2.66519e-01
                 10855 integrals
  iter     2 energy =  -99.6855666696 delta = 4.72251e-02
                 10815 integrals
  iter     3 energy =  -99.7107969698 delta = 2.21852e-02
                 10777 integrals
  iter     4 energy =  -99.7150214488 delta = 5.89948e-03
                 10864 integrals
  iter     5 energy =  -99.7157699336 delta = 3.88003e-03
                 10761 integrals
  iter     6 energy =  -99.7157811060 delta = 4.57663e-04
                 10864 integrals
  iter     7 energy =  -99.7157813030 delta = 6.22358e-05
                 10864 integrals
  iter     8 energy =  -99.7157813047 delta = 5.25002e-06
                 10815 integrals
  iter     9 energy =  -99.7157813047 delta = 1.21125e-06
                 10864 integrals
  iter    10 energy =  -99.7157813048 delta = 1.85338e-07
                 10864 integrals
  iter    11 energy =  -99.7157813048 delta = 1.41324e-08

  HOMO is     1  B2 =  -0.655730
  LUMO is     4  A1 =   0.032174

  total scf energy =  -99.7157813048

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0510946496
       2   F   0.0000000000   0.0000000000  -0.0510946496
Value of the MolecularEnergy:  -99.7157813048


  Gradient of the MolecularEnergy:
      1    0.0510946496

  Function Parameters:
    value_accuracy    = 5.689178e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.689178e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HF
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.5000000000]
         2     F [    0.0000000000     0.0000000000    -0.5000000000]
      }
    )
    Atomic Masses:
        1.00783   18.99840

    Bonds:
      STRE       s1     1.00000    1    2         H-F

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 16
    nshell = 10
    nprim  = 16
    name = "pc-0-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.594931  0.405069
      2    F   -0.594931  3.933529  5.661402

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_hfscfpc0augc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.17 0.19
  NAO:                        0.01 0.01
  calc:                       0.08 0.08
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.06 0.07
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.01
      fock:                   0.04 0.05
        accum:                0.00 0.00
        ao_gmat:              0.01 0.02
          start thread:       0.01 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01
  input:                      0.08 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:47:09 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfpc0augc2v.qci0000644001335200001440000000334410250460724023446 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  H  0 0  0.50
  F  0 0 -0.50

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-0-aug
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
c2v
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfpc0c2v.in0000644001335200001440000000263310250460724022603 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.500000000000 ]
     F     [     0.000000000000     0.000000000000    -0.500000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-0"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfpc0c2v.out0000644001335200001440000001727210250460724023011 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n99
  Start Time: Sun Jan  9 18:47:08 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-0.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.5583
      Minimum orthogonalization residual = 0.46927
      docc = [ 3 0 1 1 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    4.7625952410

                       510 integrals
      iter     1 energy =  -98.3085820448 delta = 9.40176e-01
                       510 integrals
      iter     2 energy =  -98.5527588605 delta = 2.16372e-01
                       510 integrals
      iter     3 energy =  -98.5702034832 delta = 6.76557e-02
                       510 integrals
      iter     4 energy =  -98.5704880239 delta = 7.76117e-03
                       510 integrals
      iter     5 energy =  -98.5704897454 delta = 4.86598e-04
                       510 integrals
      iter     6 energy =  -98.5704897463 delta = 1.64698e-05

      HOMO is     1  B1 =  -0.462377
      LUMO is     4  A1 =   0.546982

      total scf energy =  -98.5704897463

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):             7     0     2     2
        Maximum orthogonalization residual = 2.26742
        Minimum orthogonalization residual = 0.255563
        The number of electrons in the projected density = 9.89676

  docc = [ 3 0 1 1 ]
  nbasis = 11

  Molecular formula HF

  MPQC options:
    matrixkit     = 
    filename      = basis1_hfscfpc0c2v
    restart_file  = basis1_hfscfpc0c2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 14348 bytes
  integral cache = 31984596 bytes
  nuclear repulsion energy =    4.7625952410

                  2750 integrals
  iter     1 energy =  -99.5259955735 delta = 3.97173e-01
                  2766 integrals
  iter     2 energy =  -99.6450124235 delta = 6.48563e-02
                  2751 integrals
  iter     3 energy =  -99.6629026713 delta = 1.85376e-02
                  2766 integrals
  iter     4 energy =  -99.6647160350 delta = 6.18106e-03
                  2762 integrals
  iter     5 energy =  -99.6649640017 delta = 3.37693e-03
                  2766 integrals
  iter     6 energy =  -99.6649649699 delta = 2.36002e-04
                  2721 integrals
  iter     7 energy =  -99.6649649714 delta = 2.46396e-05
                  2766 integrals
  iter     8 energy =  -99.6649649795 delta = 1.45286e-06
                  2750 integrals
  iter     9 energy =  -99.6649649795 delta = 2.46266e-07

  HOMO is     1  B2 =  -0.598644
  LUMO is     4  A1 =   0.221480

  total scf energy =  -99.6649649795

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0705281138
       2   F   0.0000000000   0.0000000000  -0.0705281138
Value of the MolecularEnergy:  -99.6649649795


  Gradient of the MolecularEnergy:
      1    0.0705281138

  Function Parameters:
    value_accuracy    = 9.343687e-09 (1.000000e-08) (computed)
    gradient_accuracy = 9.343687e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HF
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.5000000000]
         2     F [    0.0000000000     0.0000000000    -0.5000000000]
      }
    )
    Atomic Masses:
        1.00783   18.99840

    Bonds:
      STRE       s1     1.00000    1    2         H-F

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 11
    nshell = 7
    nprim  = 13
    name = "pc-0"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.501377  0.498623
      2    F   -0.501377  3.892456  5.608921

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_hfscfpc0c2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.12 0.14
  NAO:                        0.00 0.01
  calc:                       0.05 0.05
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.04 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.03 0.02
        accum:                0.00 0.00
        ao_gmat:              0.02 0.01
          start thread:       0.02 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.07 0.09
    vector:                   0.01 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:47:08 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfpc0c2v.qci0000644001335200001440000000334010250460724022745 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  H  0 0  0.50
  F  0 0 -0.50

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-0
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
c2v
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfpc1augc2v.in0000644001335200001440000000263710250460724023305 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.500000000000 ]
     F     [     0.000000000000     0.000000000000    -0.500000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-1-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfpc1augc2v.out0000644001335200001440000001764210250460724023510 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n98
  Start Time: Sun Jan  9 18:47:48 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-1-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.5583
      Minimum orthogonalization residual = 0.46927
      docc = [ 3 0 1 1 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    4.7625952410

                       510 integrals
      iter     1 energy =  -98.3085820448 delta = 9.40176e-01
                       510 integrals
      iter     2 energy =  -98.5527588605 delta = 2.16372e-01
                       510 integrals
      iter     3 energy =  -98.5702034832 delta = 6.76557e-02
                       510 integrals
      iter     4 energy =  -98.5704880239 delta = 7.76117e-03
                       510 integrals
      iter     5 energy =  -98.5704897454 delta = 4.86598e-04
                       510 integrals
      iter     6 energy =  -98.5704897463 delta = 1.64698e-05

      HOMO is     1  B1 =  -0.462377
      LUMO is     4  A1 =   0.546982

      total scf energy =  -98.5704897463

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            16     2     7     7
        Maximum orthogonalization residual = 3.85596
        Minimum orthogonalization residual = 0.00533046
        The number of electrons in the projected density = 9.9286

  docc = [ 3 0 1 1 ]
  nbasis = 32

  Molecular formula HF

  MPQC options:
    matrixkit     = 
    filename      = basis1_hfscfpc1augc2v
    restart_file  = basis1_hfscfpc1augc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 118609 bytes
  integral cache = 31872943 bytes
  nuclear repulsion energy =    4.7625952410

                161361 integrals
  iter     1 energy =  -99.7451848572 delta = 1.49879e-01
                161501 integrals
  iter     2 energy =  -99.9347521960 delta = 4.29360e-02
                161377 integrals
  iter     3 energy =  -99.9779253086 delta = 1.34407e-02
                161357 integrals
  iter     4 energy =  -99.9849317472 delta = 4.64294e-03
                161501 integrals
  iter     5 energy =  -99.9858714428 delta = 2.10053e-03
                161397 integrals
  iter     6 energy =  -99.9859292626 delta = 5.86999e-04
                161501 integrals
  iter     7 energy =  -99.9859305012 delta = 9.08482e-05
                161501 integrals
  iter     8 energy =  -99.9859305093 delta = 7.82697e-06
                161427 integrals
  iter     9 energy =  -99.9859305097 delta = 1.47877e-06
                161501 integrals
  iter    10 energy =  -99.9859305097 delta = 1.57215e-07
                161501 integrals
  iter    11 energy =  -99.9859305097 delta = 1.33001e-08

  HOMO is     1  B1 =  -0.646150
  LUMO is     4  A1 =   0.029919

  total scf energy =  -99.9859305097

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0921409450
       2   F   0.0000000000   0.0000000000  -0.0921409450
Value of the MolecularEnergy:  -99.9859305097


  Gradient of the MolecularEnergy:
      1    0.0921409450

  Function Parameters:
    value_accuracy    = 6.314470e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.314470e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HF
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.5000000000]
         2     F [    0.0000000000     0.0000000000    -0.5000000000]
      }
    )
    Atomic Masses:
        1.00783   18.99840

    Bonds:
      STRE       s1     1.00000    1    2         H-F

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 32
    nshell = 14
    nprim  = 26
    name = "pc-1-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    H    0.592719  0.402602  0.004679
      2    F   -0.592719  3.931923  5.652779  0.008017

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_hfscfpc1augc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.50 0.52
  NAO:                        0.02 0.02
  calc:                       0.40 0.40
    compute gradient:         0.13 0.13
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.01
      two electron gradient:  0.12 0.11
        contribution:         0.10 0.09
          start thread:       0.10 0.09
          stop thread:        0.00 0.00
        setup:                0.02 0.02
    vector:                   0.27 0.27
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   0.25 0.24
        accum:                0.00 0.00
        ao_gmat:              0.18 0.18
          start thread:       0.18 0.18
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.02
        sum:                  0.00 0.00
        symm:                 0.05 0.03
  input:                      0.08 0.10
    vector:                   0.01 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:48 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfpc1augc2v.qci0000644001335200001440000000334410250460724023447 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  H  0 0  0.50
  F  0 0 -0.50

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-1-aug
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
c2v
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfpc1c2v.in0000644001335200001440000000263310250460724022604 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.500000000000 ]
     F     [     0.000000000000     0.000000000000    -0.500000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-1"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfpc1c2v.out0000644001335200001440000001746510250460724023016 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n82
  Start Time: Sun Jan  9 18:49:13 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-1.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.5583
      Minimum orthogonalization residual = 0.46927
      docc = [ 3 0 1 1 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    4.7625952410

                       510 integrals
      iter     1 energy =  -98.3085820448 delta = 9.40176e-01
                       510 integrals
      iter     2 energy =  -98.5527588605 delta = 2.16372e-01
                       510 integrals
      iter     3 energy =  -98.5702034832 delta = 6.76557e-02
                       510 integrals
      iter     4 energy =  -98.5704880239 delta = 7.76117e-03
                       510 integrals
      iter     5 energy =  -98.5704897454 delta = 4.86598e-04
                       510 integrals
      iter     6 energy =  -98.5704897463 delta = 1.64698e-05

      HOMO is     1  B1 =  -0.462377
      LUMO is     4  A1 =   0.546982

      total scf energy =  -98.5704897463

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            10     1     4     4
        Maximum orthogonalization residual = 2.79487
        Minimum orthogonalization residual = 0.0647844
        The number of electrons in the projected density = 9.91504

  docc = [ 3 0 1 1 ]
  nbasis = 19

  Molecular formula HF

  MPQC options:
    matrixkit     = 
    filename      = basis1_hfscfpc1c2v
    restart_file  = basis1_hfscfpc1c2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 105349 bytes
  integral cache = 31891611 bytes
  nuclear repulsion energy =    4.7625952410

                 22871 integrals
  iter     1 energy =  -99.7273039604 delta = 2.41570e-01
                 22871 integrals
  iter     2 energy =  -99.9248936478 delta = 6.06604e-02
                 22846 integrals
  iter     3 energy =  -99.9740494418 delta = 2.29688e-02
                 22831 integrals
  iter     4 energy =  -99.9794470848 delta = 6.88290e-03
                 22871 integrals
  iter     5 energy =  -99.9800797381 delta = 2.79036e-03
                 22846 integrals
  iter     6 energy =  -99.9801069557 delta = 6.58182e-04
                 22871 integrals
  iter     7 energy =  -99.9801070463 delta = 3.20383e-05
                 22871 integrals
  iter     8 energy =  -99.9801070471 delta = 2.08081e-06
                 22871 integrals
  iter     9 energy =  -99.9801070471 delta = 3.95372e-07
                 22871 integrals
  iter    10 energy =  -99.9801070471 delta = 3.33238e-08

  HOMO is     1  B1 =  -0.635601
  LUMO is     4  A1 =   0.141916

  total scf energy =  -99.9801070471

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0914696954
       2   F   0.0000000000   0.0000000000  -0.0914696954
Value of the MolecularEnergy:  -99.9801070471


  Gradient of the MolecularEnergy:
      1    0.0914696954

  Function Parameters:
    value_accuracy    = 1.654596e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.654596e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HF
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.5000000000]
         2     F [    0.0000000000     0.0000000000    -0.5000000000]
      }
    )
    Atomic Masses:
        1.00783   18.99840

    Bonds:
      STRE       s1     1.00000    1    2         H-F

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 19
    nshell = 9
    nprim  = 21
    name = "pc-1"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    H    0.574741  0.420751  0.004508
      2    F   -0.574741  3.931345  5.639065  0.004331

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_hfscfpc1c2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.22 0.23
  NAO:                        0.01 0.01
  calc:                       0.13 0.13
    compute gradient:         0.05 0.04
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.04 0.03
        contribution:         0.03 0.02
          start thread:       0.03 0.02
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.08 0.09
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.03 0.01
      fock:                   0.05 0.07
        accum:                0.00 0.00
        ao_gmat:              0.05 0.03
          start thread:       0.05 0.03
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.02
  input:                      0.08 0.08
    vector:                   0.01 0.02
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:49:13 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfpc1c2v.qci0000644001335200001440000000334010250460724022746 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  H  0 0  0.50
  F  0 0 -0.50

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-1
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
c2v
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfpc2augc2v.in0000644001335200001440000000263710250460724023306 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.500000000000 ]
     F     [     0.000000000000     0.000000000000    -0.500000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-2-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfpc2augc2v.out0000644001335200001440000001770210250460724023506 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n85
  Start Time: Sun Jan  9 18:49:06 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-2-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.5583
      Minimum orthogonalization residual = 0.46927
      docc = [ 3 0 1 1 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    4.7625952410

                       510 integrals
      iter     1 energy =  -98.3085820448 delta = 9.40176e-01
                       510 integrals
      iter     2 energy =  -98.5527588605 delta = 2.16372e-01
                       510 integrals
      iter     3 energy =  -98.5702034832 delta = 6.76557e-02
                       510 integrals
      iter     4 energy =  -98.5704880239 delta = 7.76117e-03
                       510 integrals
      iter     5 energy =  -98.5704897454 delta = 4.86598e-04
                       510 integrals
      iter     6 energy =  -98.5704897463 delta = 1.64698e-05

      HOMO is     1  B1 =  -0.462377
      LUMO is     4  A1 =   0.546982

      total scf energy =  -98.5704897463

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            30     7    16    16
        Maximum orthogonalization residual = 4.85522
        Minimum orthogonalization residual = 0.000891679
        The number of electrons in the projected density = 9.97456

  docc = [ 3 0 1 1 ]
  nbasis = 69

  Molecular formula HF

  MPQC options:
    matrixkit     = 
    filename      = basis1_hfscfpc2augc2v
    restart_file  = basis1_hfscfpc2augc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 710252 bytes
  integral cache = 31251108 bytes
  nuclear repulsion energy =    4.7625952410

               3213078 integrals
  iter     1 energy =  -99.8079833341 delta = 6.34071e-02
               3219274 integrals
  iter     2 energy = -100.0324908150 delta = 1.79502e-02
               3218619 integrals
  iter     3 energy = -100.0494552769 delta = 4.72547e-03
               3219274 integrals
  iter     4 energy = -100.0524737684 delta = 1.12328e-03
               3219071 integrals
  iter     5 energy = -100.0533724076 delta = 6.80464e-04
               3216406 integrals
  iter     6 energy = -100.0534981735 delta = 2.92489e-04
               3219274 integrals
  iter     7 energy = -100.0535009307 delta = 4.47053e-05
               3218731 integrals
  iter     8 energy = -100.0535010641 delta = 1.30427e-05
               3219274 integrals
  iter     9 energy = -100.0535010656 delta = 1.02602e-06
               3217209 integrals
  iter    10 energy = -100.0535010656 delta = 2.15381e-07
               3219274 integrals
  iter    11 energy = -100.0535010656 delta = 2.07583e-08

  HOMO is     1  B2 =  -0.642586
  LUMO is     4  A1 =   0.023873

  total scf energy = -100.0535010656

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0981153615
       2   F   0.0000000000   0.0000000000  -0.0981153615
Value of the MolecularEnergy: -100.0535010656


  Gradient of the MolecularEnergy:
      1    0.0981153615

  Function Parameters:
    value_accuracy    = 2.235876e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.235876e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HF
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.5000000000]
         2     F [    0.0000000000     0.0000000000    -0.5000000000]
      }
    )
    Atomic Masses:
        1.00783   18.99840

    Bonds:
      STRE       s1     1.00000    1    2         H-F

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 69
    nshell = 23
    nprim  = 41
    name = "pc-2-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    H    0.580814  0.416335  0.002350  0.000501
      2    F   -0.580814  3.925399  5.645815  0.009054  0.000546

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_hfscfpc2augc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         7.95 8.00
  NAO:                        0.07 0.07
  calc:                       7.77 7.78
    compute gradient:         2.14 2.14
      nuc rep:                0.00 0.00
      one electron gradient:  0.05 0.04
      overlap gradient:       0.02 0.02
      two electron gradient:  2.07 2.07
        contribution:         1.91 1.90
          start thread:       1.91 1.90
          stop thread:        0.00 0.00
        setup:                0.16 0.17
    vector:                   5.62 5.65
      density:                0.01 0.00
      evals:                  0.00 0.01
      extrap:                 0.03 0.02
      fock:                   5.52 5.57
        accum:                0.00 0.00
        ao_gmat:              5.37 5.37
          start thread:       5.37 5.36
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.02
        setup:                0.07 0.08
        sum:                  0.00 0.00
        symm:                 0.05 0.09
  input:                      0.11 0.14
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:49:14 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfpc2augc2v.qci0000644001335200001440000000334410250460724023450 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  H  0 0  0.50
  F  0 0 -0.50

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-2-aug
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
c2v
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfpc2c2v.in0000644001335200001440000000263310250460724022605 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.500000000000 ]
     F     [     0.000000000000     0.000000000000    -0.500000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-2"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfpc2c2v.out0000644001335200001440000001766010250460724023014 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n110
  Start Time: Sun Jan  9 18:48:05 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-2.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.5583
      Minimum orthogonalization residual = 0.46927
      docc = [ 3 0 1 1 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    4.7625952410

                       510 integrals
      iter     1 energy =  -98.3085820448 delta = 9.40176e-01
                       510 integrals
      iter     2 energy =  -98.5527588605 delta = 2.16372e-01
                       510 integrals
      iter     3 energy =  -98.5702034832 delta = 6.76557e-02
                       510 integrals
      iter     4 energy =  -98.5704880239 delta = 7.76117e-03
                       510 integrals
      iter     5 energy =  -98.5704897454 delta = 4.86598e-04
                       510 integrals
      iter     6 energy =  -98.5704897463 delta = 1.64698e-05

      HOMO is     1  B1 =  -0.462377
      LUMO is     4  A1 =   0.546982

      total scf energy =  -98.5704897463

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            20     4    10    10
        Maximum orthogonalization residual = 3.95512
        Minimum orthogonalization residual = 0.0076278
        The number of electrons in the projected density = 9.97335

  docc = [ 3 0 1 1 ]
  nbasis = 44

  Molecular formula HF

  MPQC options:
    matrixkit     = 
    filename      = basis1_hfscfpc2c2v
    restart_file  = basis1_hfscfpc2c2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 680656 bytes
  integral cache = 31303504 bytes
  nuclear repulsion energy =    4.7625952410

                566484 integrals
  iter     1 energy =  -99.8010294453 delta = 9.75535e-02
                566484 integrals
  iter     2 energy = -100.0321296483 delta = 2.59187e-02
                566435 integrals
  iter     3 energy = -100.0488424555 delta = 5.23697e-03
                566484 integrals
  iter     4 energy = -100.0517716436 delta = 1.65212e-03
                566484 integrals
  iter     5 energy = -100.0526428192 delta = 1.04997e-03
                566435 integrals
  iter     6 energy = -100.0527268778 delta = 3.98075e-04
                566484 integrals
  iter     7 energy = -100.0527275548 delta = 3.38482e-05
                566400 integrals
  iter     8 energy = -100.0527275752 delta = 7.68172e-06
                566484 integrals
  iter     9 energy = -100.0527275756 delta = 9.33417e-07
                566435 integrals
  iter    10 energy = -100.0527275756 delta = 1.72031e-07
                566484 integrals
  iter    11 energy = -100.0527275756 delta = 1.83494e-08

  HOMO is     1  B2 =  -0.641745
  LUMO is     4  A1 =   0.093517

  total scf energy = -100.0527275756

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0985118951
       2   F   0.0000000000   0.0000000000  -0.0985118951
Value of the MolecularEnergy: -100.0527275756


  Gradient of the MolecularEnergy:
      1    0.0985118951

  Function Parameters:
    value_accuracy    = 6.381918e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.381918e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HF
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.5000000000]
         2     F [    0.0000000000     0.0000000000    -0.5000000000]
      }
    )
    Atomic Masses:
        1.00783   18.99840

    Bonds:
      STRE       s1     1.00000    1    2         H-F

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 44
    nshell = 16
    nprim  = 34
    name = "pc-2"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    H    0.581121  0.415905  0.002932  0.000042
      2    F   -0.581121  3.925734  5.647908  0.007040  0.000440

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_hfscfpc2c2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         1.44 1.45
  NAO:                        0.03 0.04
  calc:                       1.31 1.31
    compute gradient:         0.52 0.52
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  0.49 0.49
        contribution:         0.41 0.41
          start thread:       0.41 0.41
          stop thread:        0.00 0.00
        setup:                0.08 0.08
    vector:                   0.79 0.79
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.00 0.01
      fock:                   0.75 0.74
        accum:                0.00 0.00
        ao_gmat:              0.65 0.64
          start thread:       0.65 0.64
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.01
        setup:                0.05 0.04
        sum:                  0.00 0.00
        symm:                 0.04 0.05
  input:                      0.10 0.11
    vector:                   0.01 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:07 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfpc2c2v.qci0000644001335200001440000000334010250460724022747 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  H  0 0  0.50
  F  0 0 -0.50

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-2
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
c2v
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfpc3augc2v.in0000644001335200001440000000263710250460724023307 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.500000000000 ]
     F     [     0.000000000000     0.000000000000    -0.500000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-3-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfpc3augc2v.out0000644001335200001440000002021410250460724023477 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n100
  Start Time: Sun Jan  9 18:47:09 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-3-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.5583
      Minimum orthogonalization residual = 0.46927
      docc = [ 3 0 1 1 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    4.7625952410

                       510 integrals
      iter     1 energy =  -98.3085820448 delta = 9.40176e-01
                       510 integrals
      iter     2 energy =  -98.5527588605 delta = 2.16372e-01
                       510 integrals
      iter     3 energy =  -98.5702034832 delta = 6.76557e-02
                       510 integrals
      iter     4 energy =  -98.5704880239 delta = 7.76117e-03
                       510 integrals
      iter     5 energy =  -98.5704897454 delta = 4.86598e-04
                       510 integrals
      iter     6 energy =  -98.5704897463 delta = 1.64698e-05

      HOMO is     1  B1 =  -0.462377
      LUMO is     4  A1 =   0.546982

      total scf energy =  -98.5704897463

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            56    17    33    33
        Maximum orthogonalization residual = 6.28542
        Minimum orthogonalization residual = 5.41794e-05
        The number of electrons in the projected density = 9.99713

  docc = [ 3 0 1 1 ]
  nbasis = 139

  Molecular formula HF

  MPQC options:
    matrixkit     = 
    filename      = basis1_hfscfpc3augc2v
    restart_file  = basis1_hfscfpc3augc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3353636 bytes
  integral cache = 28490684 bytes
  nuclear repulsion energy =    4.7625952410

              49824919 integrals
  iter     1 energy =  -99.5643549727 delta = 2.13851e-02
              50047794 integrals
  iter     2 energy = -100.0406755296 delta = 9.77445e-03
              49922731 integrals
  iter     3 energy = -100.0565747352 delta = 1.51396e-03
              50309065 integrals
  iter     4 energy = -100.0592597149 delta = 4.75670e-04
              50115195 integrals
  iter     5 energy = -100.0597167951 delta = 1.62579e-04
              50083647 integrals
  iter     6 energy = -100.0598474088 delta = 9.16760e-05
              50331576 integrals
  iter     7 energy = -100.0598615167 delta = 3.34069e-05
              50109239 integrals
  iter     8 energy = -100.0598619248 delta = 6.75310e-06
              50337018 integrals
  iter     9 energy = -100.0598619293 delta = 9.90763e-07
              50059305 integrals
  iter    10 energy = -100.0598619294 delta = 1.01054e-07
              50337198 integrals
  iter    11 energy = -100.0598619294 delta = 2.39892e-08

  HOMO is     1  B2 =  -0.642296
  LUMO is     4  A1 =   0.017058

  total scf energy = -100.0598619294

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0987845488
       2   F   0.0000000000   0.0000000000  -0.0987845488
Value of the MolecularEnergy: -100.0598619294


  Gradient of the MolecularEnergy:
      1    0.0987845488

  Function Parameters:
    value_accuracy    = 2.606678e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.606678e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HF
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.5000000000]
         2     F [    0.0000000000     0.0000000000    -0.5000000000]
      }
    )
    Atomic Masses:
        1.00783   18.99840

    Bonds:
      STRE       s1     1.00000    1    2         H-F

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 139
    nshell = 39
    nprim  = 61
    name = "pc-3-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    H    0.568573  0.428027  0.002714  0.000564  0.000121
      2    F   -0.568573  3.926151  5.633352  0.008472  0.000558  0.000040

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_hfscfpc3augc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         177.71 177.71
  NAO:                          0.30   0.29
  calc:                       177.08 177.08
    compute gradient:          38.27  38.28
      nuc rep:                  0.00   0.00
      one electron gradient:    0.30   0.30
      overlap gradient:         0.11   0.11
      two electron gradient:   37.86  37.87
        contribution:          36.56  36.56
          start thread:        36.55  36.55
          stop thread:          0.00   0.00
        setup:                  1.30   1.30
    vector:                   138.81 138.80
      density:                  0.01   0.01
      evals:                    0.06   0.06
      extrap:                   0.04   0.05
      fock:                   138.53 138.52
        accum:                  0.00   0.00
        ao_gmat:              137.65 137.63
          start thread:       137.65 137.63
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.05   0.06
        setup:                  0.35   0.34
        sum:                    0.00   0.00
        symm:                   0.42   0.41
  input:                        0.33   0.34
    vector:                     0.01   0.02
      density:                  0.00   0.00
      evals:                    0.00   0.00
      extrap:                   0.01   0.00
      fock:                     0.00   0.01
        accum:                  0.00   0.00
        ao_gmat:                0.00   0.00
          start thread:         0.00   0.00
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.00   0.00
        setup:                  0.00   0.00
        sum:                    0.00   0.00
        symm:                   0.00   0.00

  End Time: Sun Jan  9 18:50:07 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfpc3augc2v.qci0000644001335200001440000000334410250460724023451 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  H  0 0  0.50
  F  0 0 -0.50

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-3-aug
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
c2v
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfpc3c2v.in0000644001335200001440000000263310250460724022606 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.500000000000 ]
     F     [     0.000000000000     0.000000000000    -0.500000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-3"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfpc3c2v.out0000644001335200001440000002004410250460724023003 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n70
  Start Time: Sun Jan  9 18:48:12 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-3.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.5583
      Minimum orthogonalization residual = 0.46927
      docc = [ 3 0 1 1 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    4.7625952410

                       510 integrals
      iter     1 energy =  -98.3085820448 delta = 9.40176e-01
                       510 integrals
      iter     2 energy =  -98.5527588605 delta = 2.16372e-01
                       510 integrals
      iter     3 energy =  -98.5702034832 delta = 6.76557e-02
                       510 integrals
      iter     4 energy =  -98.5704880239 delta = 7.76117e-03
                       510 integrals
      iter     5 energy =  -98.5704897454 delta = 4.86598e-04
                       510 integrals
      iter     6 energy =  -98.5704897463 delta = 1.64698e-05

      HOMO is     1  B1 =  -0.462377
      LUMO is     4  A1 =   0.546982

      total scf energy =  -98.5704897463

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            41    11    23    23
        Maximum orthogonalization residual = 5.57196
        Minimum orthogonalization residual = 0.000332071
        The number of electrons in the projected density = 9.99697

  docc = [ 3 0 1 1 ]
  nbasis = 98

  Molecular formula HF

  MPQC options:
    matrixkit     = 
    filename      = basis1_hfscfpc3c2v
    restart_file  = basis1_hfscfpc3c2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3296297 bytes
  integral cache = 28626087 bytes
  nuclear repulsion energy =    4.7625952410

              12667933 integrals
  iter     1 energy =  -99.5663253448 delta = 2.69139e-02
              12713895 integrals
  iter     2 energy = -100.0406519510 delta = 8.40359e-03
              12690430 integrals
  iter     3 energy = -100.0565820448 delta = 1.68063e-03
              12738819 integrals
  iter     4 energy = -100.0592216432 delta = 5.83202e-04
              12699886 integrals
  iter     5 energy = -100.0596774219 delta = 2.01769e-04
              12699025 integrals
  iter     6 energy = -100.0598189520 delta = 1.36274e-04
              12744969 integrals
  iter     7 energy = -100.0598320464 delta = 4.37613e-05
              12698542 integrals
  iter     8 energy = -100.0598324767 delta = 8.94232e-06
              12745419 integrals
  iter     9 energy = -100.0598324787 delta = 9.45152e-07
              12695476 integrals
  iter    10 energy = -100.0598324788 delta = 1.76662e-07
              12745473 integrals
  iter    11 energy = -100.0598324788 delta = 5.21313e-08

  HOMO is     1  B2 =  -0.642250
  LUMO is     4  A1 =   0.056544

  total scf energy = -100.0598324788

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0987998833
       2   F   0.0000000000   0.0000000000  -0.0987998833
Value of the MolecularEnergy: -100.0598324788


  Gradient of the MolecularEnergy:
      1    0.0987998833

  Function Parameters:
    value_accuracy    = 3.317995e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.317995e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HF
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.5000000000]
         2     F [    0.0000000000     0.0000000000    -0.5000000000]
      }
    )
    Atomic Masses:
        1.00783   18.99840

    Bonds:
      STRE       s1     1.00000    1    2         H-F

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 98
    nshell = 30
    nprim  = 52
    name = "pc-3"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    H    0.569052  0.428004  0.002734  0.000185  0.000025
      2    F   -0.569052  3.926066  5.634095  0.008313  0.000531  0.000046

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_hfscfpc3c2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         42.94 42.97
  NAO:                         0.15  0.15
  calc:                       42.60 42.62
    compute gradient:          9.79  9.78
      nuc rep:                 0.00  0.00
      one electron gradient:   0.13  0.13
      overlap gradient:        0.06  0.05
      two electron gradient:   9.60  9.60
        contribution:          9.04  9.04
          start thread:        9.04  9.03
          stop thread:         0.00  0.00
        setup:                 0.56  0.56
    vector:                   32.81 32.84
      density:                 0.02  0.01
      evals:                   0.02  0.03
      extrap:                  0.02  0.03
      fock:                   32.64 32.68
        accum:                 0.00  0.00
        ao_gmat:              32.17 32.20
          start thread:       32.17 32.17
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.01  0.03
        setup:                 0.21  0.19
        sum:                   0.00  0.00
        symm:                  0.23  0.23
  input:                       0.19  0.20
    vector:                    0.02  0.02
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.00
      fock:                    0.02  0.01
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.00
          start thread:        0.00  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.01  0.00
        sum:                   0.00  0.00
        symm:                  0.01  0.00

  End Time: Sun Jan  9 18:48:55 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfpc3c2v.qci0000644001335200001440000000334010250460724022750 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  H  0 0  0.50
  F  0 0 -0.50

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-3
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
c2v
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfpc4augc2v.in0000644001335200001440000000263710250460724023310 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.500000000000 ]
     F     [     0.000000000000     0.000000000000    -0.500000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-4-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfpc4augc2v.out0000644001335200001440000002037510250460724023510 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n105
  Start Time: Sun Jan  9 18:47:03 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-4-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.5583
      Minimum orthogonalization residual = 0.46927
      docc = [ 3 0 1 1 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    4.7625952410

                       510 integrals
      iter     1 energy =  -98.3085820448 delta = 9.40176e-01
                       510 integrals
      iter     2 energy =  -98.5527588605 delta = 2.16372e-01
                       510 integrals
      iter     3 energy =  -98.5702034832 delta = 6.76557e-02
                       510 integrals
      iter     4 energy =  -98.5704880239 delta = 7.76117e-03
                       510 integrals
      iter     5 energy =  -98.5704897454 delta = 4.86598e-04
                       510 integrals
      iter     6 energy =  -98.5704897463 delta = 1.64698e-05

      HOMO is     1  B1 =  -0.462377
      LUMO is     4  A1 =   0.546982

      total scf energy =  -98.5704897463

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            89    32    56    56
        Maximum orthogonalization residual = 7.36136
        Minimum orthogonalization residual = 1.30082e-05
        The number of electrons in the projected density = 9.998

  docc = [ 3 0 1 1 ]
  nbasis = 233

  Molecular formula HF

  MPQC options:
    matrixkit     = 
    filename      = basis1_hfscfpc4augc2v
    restart_file  = basis1_hfscfpc4augc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 12680725 bytes
  integral cache = 18883099 bytes
  nuclear repulsion energy =    4.7625952410

             380754415 integrals
  iter     1 energy =  -99.5003902080 delta = 1.38972e-02
             378148261 integrals
  iter     2 energy = -100.0411385364 delta = 1.12299e-02
             382835431 integrals
  iter     3 energy = -100.0571475559 delta = 5.91767e-04
             379633201 integrals
  iter     4 energy = -100.0597782338 delta = 1.97093e-04
             375276638 integrals
  iter     5 energy = -100.0602466547 delta = 8.17586e-05
             385529088 integrals
  iter     6 energy = -100.0603975912 delta = 4.82328e-05
             379613442 integrals
  iter     7 energy = -100.0604088854 delta = 1.58515e-05
             386885170 integrals
  iter     8 energy = -100.0604091998 delta = 2.69646e-06
             377265892 integrals
  iter     9 energy = -100.0604092022 delta = 2.75561e-07
             387571552 integrals
  iter    10 energy = -100.0604092024 delta = 6.91095e-08
             379195923 integrals
  iter    11 energy = -100.0604092024 delta = 1.75926e-08

  HOMO is     1  B2 =  -0.642275
  LUMO is     4  A1 =   0.014172

  total scf energy = -100.0604092024

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0987422039
       2   F   0.0000000000   0.0000000000  -0.0987422039
Value of the MolecularEnergy: -100.0604092024


  Gradient of the MolecularEnergy:
      1    0.0987422039

  Function Parameters:
    value_accuracy    = 1.896654e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.896654e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HF
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.5000000000]
         2     F [    0.0000000000     0.0000000000    -0.5000000000]
      }
    )
    Atomic Masses:
        1.00783   18.99840

    Bonds:
      STRE       s1     1.00000    1    2         H-F

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 233
    nshell = 57
    nprim  = 82
    name = "pc-4-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    H    0.565191  0.430778  0.002933  0.000942  0.000150  0.000006
      2    F   -0.565191  3.926837  5.629411  0.008336  0.000490  0.000102  0.000016

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_hfscfpc4augc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU    Wall
mpqc:                         1958.58 1958.52
  NAO:                           1.08    1.08
  calc:                       1956.27 1956.21
    compute gradient:          457.99  457.97
      nuc rep:                   0.00    0.00
      one electron gradient:     1.98    1.97
      overlap gradient:          0.53    0.53
      two electron gradient:   455.48  455.47
        contribution:          447.46  447.45
          start thread:        447.45  447.43
          stop thread:           0.00    0.00
        setup:                   8.02    8.02
    vector:                   1498.28 1498.24
      density:                   0.06    0.04
      evals:                     0.17    0.19
      extrap:                    0.16    0.14
      fock:                   1497.10 1497.03
        accum:                   0.00    0.00
        ao_gmat:              1492.91 1492.87
          start thread:       1492.91 1492.86
          stop thread:           0.00    0.00
        init pmax:               0.01    0.01
        local data:              0.18    0.18
        setup:                   1.69    1.69
        sum:                     0.00    0.00
        symm:                    1.89    1.91
  input:                         1.23    1.23
    vector:                      0.02    0.02
      density:                   0.00    0.00
      evals:                     0.00    0.00
      extrap:                    0.02    0.00
      fock:                      0.00    0.01
        accum:                   0.00    0.00
        ao_gmat:                 0.00    0.00
          start thread:          0.00    0.00
          stop thread:           0.00    0.00
        init pmax:               0.00    0.00
        local data:              0.00    0.00
        setup:                   0.00    0.00
        sum:                     0.00    0.00
        symm:                    0.00    0.00

  End Time: Sun Jan  9 19:19:41 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfpc4augc2v.qci0000644001335200001440000000334410250460724023452 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  H  0 0  0.50
  F  0 0 -0.50

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-4-aug
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
c2v
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfpc4c2v.in0000644001335200001440000000263310250460724022607 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.500000000000 ]
     F     [     0.000000000000     0.000000000000    -0.500000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-4"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfpc4c2v.out0000644001335200001440000002023210250460724023003 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n103
  Start Time: Sun Jan  9 18:47:15 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-4.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.5583
      Minimum orthogonalization residual = 0.46927
      docc = [ 3 0 1 1 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    4.7625952410

                       510 integrals
      iter     1 energy =  -98.3085820448 delta = 9.40176e-01
                       510 integrals
      iter     2 energy =  -98.5527588605 delta = 2.16372e-01
                       510 integrals
      iter     3 energy =  -98.5702034832 delta = 6.76557e-02
                       510 integrals
      iter     4 energy =  -98.5704880239 delta = 7.76117e-03
                       510 integrals
      iter     5 energy =  -98.5704897454 delta = 4.86598e-04
                       510 integrals
      iter     6 energy =  -98.5704897463 delta = 1.64698e-05

      HOMO is     1  B1 =  -0.462377
      LUMO is     4  A1 =   0.546982

      total scf energy =  -98.5704897463

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            68    22    41    41
        Maximum orthogonalization residual = 6.74419
        Minimum orthogonalization residual = 4.38679e-05
        The number of electrons in the projected density = 9.99786

  docc = [ 3 0 1 1 ]
  nbasis = 172

  Molecular formula HF

  MPQC options:
    matrixkit     = 
    filename      = basis1_hfscfpc4c2v
    restart_file  = basis1_hfscfpc4c2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 12585817 bytes
  integral cache = 19176135 bytes
  nuclear repulsion energy =    4.7625952410

             115400671 integrals
  iter     1 energy =  -99.5023191268 delta = 1.32218e-02
             115475195 integrals
  iter     2 energy = -100.0411382008 delta = 7.70573e-03
             115802642 integrals
  iter     3 energy = -100.0571636489 delta = 7.68603e-04
             115312138 integrals
  iter     4 energy = -100.0597754265 delta = 2.81831e-04
             114754188 integrals
  iter     5 energy = -100.0602410779 delta = 1.08609e-04
             116057331 integrals
  iter     6 energy = -100.0603935037 delta = 6.82486e-05
             115395569 integrals
  iter     7 energy = -100.0604064058 delta = 2.27791e-05
             116290080 integrals
  iter     8 energy = -100.0604066418 delta = 2.79997e-06
             115027860 integrals
  iter     9 energy = -100.0604066441 delta = 4.38003e-07
             116499980 integrals
  iter    10 energy = -100.0604066443 delta = 1.51992e-07
             115312012 integrals
  iter    11 energy = -100.0604066443 delta = 3.49293e-08

  HOMO is     1  B1 =  -0.642269
  LUMO is     4  A1 =   0.042860

  total scf energy = -100.0604066443

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0987459046
       2   F   0.0000000000   0.0000000000  -0.0987459046
Value of the MolecularEnergy: -100.0604066443


  Gradient of the MolecularEnergy:
      1    0.0987459046

  Function Parameters:
    value_accuracy    = 2.980697e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.980697e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HF
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.5000000000]
         2     F [    0.0000000000     0.0000000000    -0.5000000000]
      }
    )
    Atomic Masses:
        1.00783   18.99840

    Bonds:
      STRE       s1     1.00000    1    2         H-F

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 172
    nshell = 46
    nprim  = 71
    name = "pc-4"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    H    0.565473  0.430886  0.002815  0.000756  0.000066  0.000003
      2    F   -0.565473  3.926864  5.629573  0.008410  0.000505  0.000108  0.000012

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_hfscfpc4c2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         513.33 513.33
  NAO:                          0.55   0.55
  calc:                       512.11 512.09
    compute gradient:         113.89 113.88
      nuc rep:                  0.00   0.00
      one electron gradient:    0.81   0.80
      overlap gradient:         0.26   0.26
      two electron gradient:  112.82 112.82
        contribution:         109.47 109.47
          start thread:       109.46 109.46
          stop thread:          0.00   0.00
        setup:                  3.35   3.35
    vector:                   398.22 398.21
      density:                  0.03   0.02
      evals:                    0.08   0.10
      extrap:                   0.05   0.08
      fock:                   397.67 397.64
        accum:                  0.00   0.00
        ao_gmat:              395.36 395.36
          start thread:       395.36 395.36
          stop thread:          0.00   0.00
        init pmax:              0.01   0.00
        local data:             0.08   0.10
        setup:                  0.96   0.93
        sum:                    0.00   0.00
        symm:                   1.02   1.03
  input:                        0.67   0.68
    vector:                     0.01   0.02
      density:                  0.01   0.00
      evals:                    0.00   0.00
      extrap:                   0.00   0.00
      fock:                     0.00   0.01
        accum:                  0.00   0.00
        ao_gmat:                0.00   0.00
          start thread:         0.00   0.00
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.00   0.00
        setup:                  0.00   0.00
        sum:                    0.00   0.00
        symm:                   0.00   0.00

  End Time: Sun Jan  9 18:55:48 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfpc4c2v.qci0000644001335200001440000000334010250460724022751 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  H  0 0  0.50
  F  0 0 -0.50

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-4
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
c2v
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfsto2gc2v.in0000644001335200001440000000263510250460724023161 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.500000000000 ]
     F     [     0.000000000000     0.000000000000    -0.500000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-2G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfsto2gc2v.out0000644001335200001440000001665710250460724023373 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n95
  Start Time: Sun Jan  9 18:46:42 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-2g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.5583
      Minimum orthogonalization residual = 0.46927
      docc = [ 3 0 1 1 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    4.7625952410

                       510 integrals
      iter     1 energy =  -98.3085820448 delta = 9.40176e-01
                       510 integrals
      iter     2 energy =  -98.5527588605 delta = 2.16372e-01
                       510 integrals
      iter     3 energy =  -98.5702034832 delta = 6.76557e-02
                       510 integrals
      iter     4 energy =  -98.5704880239 delta = 7.76117e-03
                       510 integrals
      iter     5 energy =  -98.5704897454 delta = 4.86598e-04
                       510 integrals
      iter     6 energy =  -98.5704897463 delta = 1.64698e-05

      HOMO is     1  B1 =  -0.462377
      LUMO is     4  A1 =   0.546982

      total scf energy =  -98.5704897463

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):             4     0     1     1
        Maximum orthogonalization residual = 1.55557
        Minimum orthogonalization residual = 0.472746
        The number of electrons in the projected density = 9.96358

  docc = [ 3 0 1 1 ]
  nbasis = 6

  Molecular formula HF

  MPQC options:
    matrixkit     = 
    filename      = basis1_hfscfsto2gc2v
    restart_file  = basis1_hfscfsto2gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 9878 bytes
  integral cache = 31989786 bytes
  nuclear repulsion energy =    4.7625952410

                   510 integrals
  iter     1 energy =  -95.6031395357 delta = 9.66331e-01
                   510 integrals
  iter     2 energy =  -95.6066901441 delta = 2.60148e-02
                   510 integrals
  iter     3 energy =  -95.6067006368 delta = 1.53390e-03
                   510 integrals
  iter     4 energy =  -95.6067006427 delta = 3.84082e-05
                   510 integrals
  iter     5 energy =  -95.6067006427 delta = 1.19716e-06
                   510 integrals
  iter     6 energy =  -95.6067006427 delta = 7.70552e-08

  HOMO is     1  B1 =  -0.398737
  LUMO is     4  A1 =   0.612309

  total scf energy =  -95.6067006427

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0466987759
       2   F   0.0000000000   0.0000000000  -0.0466987759
Value of the MolecularEnergy:  -95.6067006427


  Gradient of the MolecularEnergy:
      1    0.0466987759

  Function Parameters:
    value_accuracy    = 7.162751e-13 (1.000000e-08) (computed)
    gradient_accuracy = 7.162751e-11 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HF
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.5000000000]
         2     F [    0.0000000000     0.0000000000    -0.5000000000]
      }
    )
    Atomic Masses:
        1.00783   18.99840

    Bonds:
      STRE       s1     1.00000    1    2         H-F

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 6
    nshell = 3
    nprim  = 6
    name = "STO-2G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.123708  0.876292
      2    F   -0.123708  3.919216  5.204492

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_hfscfsto2gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.08 0.10
  NAO:                        0.00 0.00
  calc:                       0.02 0.02
    compute gradient:         0.01 0.00
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.00
    vector:                   0.01 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.06 0.07
    vector:                   0.02 0.02
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:42 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfsto2gc2v.qci0000644001335200001440000000322610250460724023324 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
STO-2G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H  0 0  0.50
  F  0 0 -0.50

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfsto3gc2v.in0000644001335200001440000000263510250460724023162 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.500000000000 ]
     F     [     0.000000000000     0.000000000000    -0.500000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfsto3gc2v.out0000644001335200001440000001557210250460724023367 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n81
  Start Time: Sun Jan  9 18:48:15 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.5583
      Minimum orthogonalization residual = 0.46927
      docc = [ 3 0 1 1 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):             4     0     1     1
  Maximum orthogonalization residual = 1.5583
  Minimum orthogonalization residual = 0.46927
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    4.7625952410

                       510 integrals
      iter     1 energy =  -98.3085820448 delta = 9.40176e-01
                       510 integrals
      iter     2 energy =  -98.5527588605 delta = 2.16372e-01
                       510 integrals
      iter     3 energy =  -98.5702034832 delta = 6.76557e-02
                       510 integrals
      iter     4 energy =  -98.5704880239 delta = 7.76117e-03
                       510 integrals
      iter     5 energy =  -98.5704897454 delta = 4.86598e-04
                       510 integrals
      iter     6 energy =  -98.5704897463 delta = 1.64698e-05

      HOMO is     1  B1 =  -0.462377
      LUMO is     4  A1 =   0.546982

      total scf energy =  -98.5704897463

  docc = [ 3 0 1 1 ]
  nbasis = 6

  Molecular formula HF

  MPQC options:
    matrixkit     = 
    filename      = basis1_hfscfsto3gc2v
    restart_file  = basis1_hfscfsto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 12398 bytes
  integral cache = 31987266 bytes
  nuclear repulsion energy =    4.7625952410

                   510 integrals
  iter     1 energy =  -98.5704897463 delta = 9.61509e-01
                   510 integrals
  iter     2 energy =  -98.5704897463 delta = 3.35906e-10

  HOMO is     1  B1 =  -0.462377
  LUMO is     4  A1 =   0.546982

  total scf energy =  -98.5704897463

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0536559750
       2   F   0.0000000000   0.0000000000  -0.0536559750
Value of the MolecularEnergy:  -98.5704897463


  Gradient of the MolecularEnergy:
      1    0.0536559750

  Function Parameters:
    value_accuracy    = 3.283883e-11 (1.000000e-08) (computed)
    gradient_accuracy = 3.283883e-09 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HF
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.5000000000]
         2     F [    0.0000000000     0.0000000000    -0.5000000000]
      }
    )
    Atomic Masses:
        1.00783   18.99840

    Bonds:
      STRE       s1     1.00000    1    2         H-F

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 6
    nshell = 3
    nprim  = 9
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.210338  0.789662
      2    F   -0.210338  3.927317  5.283021

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_hfscfsto3gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.10 0.10
  NAO:                        0.00 0.00
  calc:                       0.02 0.02
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.00
        contribution:         0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.08 0.08
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.02 0.00

  End Time: Sun Jan  9 18:48:16 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfsto3gc2v.qci0000644001335200001440000000322610250460724023325 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
STO-3G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H  0 0  0.50
  F  0 0 -0.50

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfsto3gsc2v.in0000644001335200001440000000263610250460724023346 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.500000000000 ]
     F     [     0.000000000000     0.000000000000    -0.500000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfsto3gsc2v.out0000644001335200001440000001560010250460724023542 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n101
  Start Time: Sun Jan  9 18:47:00 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-3gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.5583
      Minimum orthogonalization residual = 0.46927
      docc = [ 3 0 1 1 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):             4     0     1     1
  Maximum orthogonalization residual = 1.5583
  Minimum orthogonalization residual = 0.46927
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    4.7625952410

                       510 integrals
      iter     1 energy =  -98.3085820448 delta = 9.40176e-01
                       510 integrals
      iter     2 energy =  -98.5527588605 delta = 2.16372e-01
                       510 integrals
      iter     3 energy =  -98.5702034832 delta = 6.76557e-02
                       510 integrals
      iter     4 energy =  -98.5704880239 delta = 7.76117e-03
                       510 integrals
      iter     5 energy =  -98.5704897454 delta = 4.86598e-04
                       510 integrals
      iter     6 energy =  -98.5704897463 delta = 1.64698e-05

      HOMO is     1  B1 =  -0.462377
      LUMO is     4  A1 =   0.546982

      total scf energy =  -98.5704897463

  docc = [ 3 0 1 1 ]
  nbasis = 6

  Molecular formula HF

  MPQC options:
    matrixkit     = 
    filename      = basis1_hfscfsto3gsc2v
    restart_file  = basis1_hfscfsto3gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 12398 bytes
  integral cache = 31987266 bytes
  nuclear repulsion energy =    4.7625952410

                   510 integrals
  iter     1 energy =  -98.5704897463 delta = 9.61509e-01
                   510 integrals
  iter     2 energy =  -98.5704897463 delta = 3.35906e-10

  HOMO is     1  B1 =  -0.462377
  LUMO is     4  A1 =   0.546982

  total scf energy =  -98.5704897463

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0536559750
       2   F   0.0000000000   0.0000000000  -0.0536559750
Value of the MolecularEnergy:  -98.5704897463


  Gradient of the MolecularEnergy:
      1    0.0536559750

  Function Parameters:
    value_accuracy    = 3.283883e-11 (1.000000e-08) (computed)
    gradient_accuracy = 3.283883e-09 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HF
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.5000000000]
         2     F [    0.0000000000     0.0000000000    -0.5000000000]
      }
    )
    Atomic Masses:
        1.00783   18.99840

    Bonds:
      STRE       s1     1.00000    1    2         H-F

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 6
    nshell = 3
    nprim  = 9
    name = "STO-3G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.210338  0.789662
      2    F   -0.210338  3.927317  5.283021

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_hfscfsto3gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.09 0.10
  NAO:                        0.01 0.00
  calc:                       0.01 0.02
    compute gradient:         0.00 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.07 0.08
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:47:00 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfsto3gsc2v.qci0000644001335200001440000000322710250460725023512 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
STO-3G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H  0 0  0.50
  F  0 0 -0.50

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfsto6gc2v.in0000644001335200001440000000263510250460725023166 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.500000000000 ]
     F     [     0.000000000000     0.000000000000    -0.500000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-6G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfsto6gc2v.out0000644001335200001440000001652610250460725023373 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n84
  Start Time: Sun Jan  9 18:47:14 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-6g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.5583
      Minimum orthogonalization residual = 0.46927
      docc = [ 3 0 1 1 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    4.7625952410

                       510 integrals
      iter     1 energy =  -98.3085820448 delta = 9.40176e-01
                       510 integrals
      iter     2 energy =  -98.5527588605 delta = 2.16372e-01
                       510 integrals
      iter     3 energy =  -98.5702034832 delta = 6.76557e-02
                       510 integrals
      iter     4 energy =  -98.5704880239 delta = 7.76117e-03
                       510 integrals
      iter     5 energy =  -98.5704897454 delta = 4.86598e-04
                       510 integrals
      iter     6 energy =  -98.5704897463 delta = 1.64698e-05

      HOMO is     1  B1 =  -0.462377
      LUMO is     4  A1 =   0.546982

      total scf energy =  -98.5704897463

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):             4     0     1     1
        Maximum orthogonalization residual = 1.55866
        Minimum orthogonalization residual = 0.469194
        The number of electrons in the projected density = 9.99619

  docc = [ 3 0 1 1 ]
  nbasis = 6

  Molecular formula HF

  MPQC options:
    matrixkit     = 
    filename      = basis1_hfscfsto6gc2v
    restart_file  = basis1_hfscfsto6gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 26006 bytes
  integral cache = 31973658 bytes
  nuclear repulsion energy =    4.7625952410

                   510 integrals
  iter     1 energy =  -99.4991839654 delta = 9.60808e-01
                   510 integrals
  iter     2 energy =  -99.4992846576 delta = 3.14173e-03
                   510 integrals
  iter     3 energy =  -99.4992850205 delta = 1.95522e-04
                   510 integrals
  iter     4 energy =  -99.4992850264 delta = 3.21643e-05
                   510 integrals
  iter     5 energy =  -99.4992850265 delta = 2.48295e-06

  HOMO is     1  B1 =  -0.471649
  LUMO is     4  A1 =   0.536058

  total scf energy =  -99.4992850265

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0536586265
       2   F   0.0000000000   0.0000000000  -0.0536586265
Value of the MolecularEnergy:  -99.4992850265


  Gradient of the MolecularEnergy:
      1    0.0536586265

  Function Parameters:
    value_accuracy    = 2.191534e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.191534e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HF
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.5000000000]
         2     F [    0.0000000000     0.0000000000    -0.5000000000]
      }
    )
    Atomic Masses:
        1.00783   18.99840

    Bonds:
      STRE       s1     1.00000    1    2         H-F

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 6
    nshell = 3
    nprim  = 18
    name = "STO-6G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.221946  0.778054
      2    F   -0.221946  3.929828  5.292117

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_hfscfsto6gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.21 0.21
  NAO:                        0.00 0.00
  calc:                       0.11 0.11
    compute gradient:         0.06 0.06
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.06 0.06
        contribution:         0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        setup:                0.04 0.04
    vector:                   0.05 0.05
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.00
      fock:                   0.02 0.03
        accum:                0.00 0.00
        ao_gmat:              0.01 0.03
          start thread:       0.01 0.03
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00
  input:                      0.10 0.10
    vector:                   0.01 0.02
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:14 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_hfscfsto6gc2v.qci0000644001335200001440000000322610250460725023331 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
STO-6G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  H  0 0  0.50
  F  0 0 -0.50

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf321gc2v.in0000644001335200001440000000263410250460725022756 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Li     [     0.000000000000     0.000000000000     0.700000000000 ]
     H     [     0.000000000000     0.000000000000    -0.700000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf321gc2v.out0000644001335200001440000001760510250460725023163 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n112
  Start Time: Sun Jan  9 18:47:45 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.74886
      Minimum orthogonalization residual = 0.295158
      docc = [ 2 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    1.1339512479

                       510 integrals
      iter     1 energy =   -7.8080178810 delta = 4.76115e-01
                       510 integrals
      iter     2 energy =   -7.8570354013 delta = 6.55902e-02
                       510 integrals
      iter     3 energy =   -7.8598570510 delta = 2.25871e-02
                       510 integrals
      iter     4 energy =   -7.8604845032 delta = 1.39619e-02
                       510 integrals
      iter     5 energy =   -7.8605385713 delta = 5.55944e-03
                       510 integrals
      iter     6 energy =   -7.8605386543 delta = 2.20505e-04
                       510 integrals
      iter     7 energy =   -7.8605386556 delta = 2.32220e-05

      HOMO is     2  A1 =  -0.301199
      LUMO is     3  A1 =   0.079500

      total scf energy =   -7.8605386556

      Projecting the guess density.

        The number of electrons in the guess density = 4
        Using symmetric orthogonalization.
        n(basis):             7     0     2     2
        Maximum orthogonalization residual = 2.81798
        Minimum orthogonalization residual = 0.0901599
        The number of electrons in the projected density = 3.99214

  docc = [ 2 0 0 0 ]
  nbasis = 11

  Molecular formula HLi

  MPQC options:
    matrixkit     = 
    filename      = basis1_lihscf321gc2v
    restart_file  = basis1_lihscf321gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 12423 bytes
  integral cache = 31986521 bytes
  nuclear repulsion energy =    1.1339512479

                  3477 integrals
  iter     1 energy =   -7.9127733751 delta = 2.60283e-01
                  3477 integrals
  iter     2 energy =   -7.9203930142 delta = 3.25078e-02
                  3477 integrals
  iter     3 energy =   -7.9207562034 delta = 9.53780e-03
                  3477 integrals
  iter     4 energy =   -7.9207629883 delta = 1.08996e-03
                  3477 integrals
  iter     5 energy =   -7.9207635975 delta = 1.66964e-04
                  3477 integrals
  iter     6 energy =   -7.9207637150 delta = 7.73707e-05
                  3477 integrals
  iter     7 energy =   -7.9207637179 delta = 1.24289e-05
                  3477 integrals
  iter     8 energy =   -7.9207637179 delta = 1.55113e-06
                  3477 integrals
  iter     9 energy =   -7.9207637179 delta = 1.07413e-07
                  3477 integrals
  iter    10 energy =   -7.9207637179 delta = 1.02188e-08

  HOMO is     2  A1 =  -0.308857
  LUMO is     3  A1 =   0.007090

  total scf energy =   -7.9207637179

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Li   0.0000000000   0.0000000000  -0.0456638137
       2   H   0.0000000000   0.0000000000   0.0456638137
Value of the MolecularEnergy:   -7.9207637179


  Gradient of the MolecularEnergy:
      1   -0.0456638137

  Function Parameters:
    value_accuracy    = 1.629746e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.629746e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HLi
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Li [    0.0000000000     0.0000000000     0.7000000000]
         2     H [    0.0000000000     0.0000000000    -0.7000000000]
      }
    )
    Atomic Masses:
        7.01600    1.00783

    Bonds:
      STRE       s1     1.40000    1    2         Li-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 11
    nshell = 5
    nprim  = 9
    name = "3-21G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Li    0.731689  2.227718  0.040593
      2    H   -0.731689  1.731689

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 2
    docc = [ 2 0 0 0 ]

  The following keywords in "basis1_lihscf321gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.13 0.17
  NAO:                        0.00 0.01
  calc:                       0.04 0.04
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.00
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.03 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01
  input:                      0.09 0.12
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:45 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf321gc2v.qci0000644001335200001440000000322510250460725023121 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
3-21G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Li 0 0  0.70
  H  0 0 -0.70

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf321gsc2v.in0000644001335200001440000000263510250460725023142 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Li     [     0.000000000000     0.000000000000     0.700000000000 ]
     H     [     0.000000000000     0.000000000000    -0.700000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf321gsc2v.out0000644001335200001440000001761110250460725023343 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n99
  Start Time: Sun Jan  9 18:47:10 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.74886
      Minimum orthogonalization residual = 0.295158
      docc = [ 2 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    1.1339512479

                       510 integrals
      iter     1 energy =   -7.8080178810 delta = 4.76115e-01
                       510 integrals
      iter     2 energy =   -7.8570354013 delta = 6.55902e-02
                       510 integrals
      iter     3 energy =   -7.8598570510 delta = 2.25871e-02
                       510 integrals
      iter     4 energy =   -7.8604845032 delta = 1.39619e-02
                       510 integrals
      iter     5 energy =   -7.8605385713 delta = 5.55944e-03
                       510 integrals
      iter     6 energy =   -7.8605386543 delta = 2.20505e-04
                       510 integrals
      iter     7 energy =   -7.8605386556 delta = 2.32220e-05

      HOMO is     2  A1 =  -0.301199
      LUMO is     3  A1 =   0.079500

      total scf energy =   -7.8605386556

      Projecting the guess density.

        The number of electrons in the guess density = 4
        Using symmetric orthogonalization.
        n(basis):             7     0     2     2
        Maximum orthogonalization residual = 2.81798
        Minimum orthogonalization residual = 0.0901599
        The number of electrons in the projected density = 3.99214

  docc = [ 2 0 0 0 ]
  nbasis = 11

  Molecular formula HLi

  MPQC options:
    matrixkit     = 
    filename      = basis1_lihscf321gsc2v
    restart_file  = basis1_lihscf321gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 12423 bytes
  integral cache = 31986521 bytes
  nuclear repulsion energy =    1.1339512479

                  3477 integrals
  iter     1 energy =   -7.9127733751 delta = 2.60283e-01
                  3477 integrals
  iter     2 energy =   -7.9203930142 delta = 3.25078e-02
                  3477 integrals
  iter     3 energy =   -7.9207562034 delta = 9.53780e-03
                  3477 integrals
  iter     4 energy =   -7.9207629883 delta = 1.08996e-03
                  3477 integrals
  iter     5 energy =   -7.9207635975 delta = 1.66964e-04
                  3477 integrals
  iter     6 energy =   -7.9207637150 delta = 7.73707e-05
                  3477 integrals
  iter     7 energy =   -7.9207637179 delta = 1.24289e-05
                  3477 integrals
  iter     8 energy =   -7.9207637179 delta = 1.55113e-06
                  3477 integrals
  iter     9 energy =   -7.9207637179 delta = 1.07413e-07
                  3477 integrals
  iter    10 energy =   -7.9207637179 delta = 1.02188e-08

  HOMO is     2  A1 =  -0.308857
  LUMO is     3  A1 =   0.007090

  total scf energy =   -7.9207637179

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Li   0.0000000000   0.0000000000  -0.0456638137
       2   H   0.0000000000   0.0000000000   0.0456638137
Value of the MolecularEnergy:   -7.9207637179


  Gradient of the MolecularEnergy:
      1   -0.0456638137

  Function Parameters:
    value_accuracy    = 1.629746e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.629746e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HLi
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Li [    0.0000000000     0.0000000000     0.7000000000]
         2     H [    0.0000000000     0.0000000000    -0.7000000000]
      }
    )
    Atomic Masses:
        7.01600    1.00783

    Bonds:
      STRE       s1     1.40000    1    2         Li-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 11
    nshell = 5
    nprim  = 9
    name = "3-21G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Li    0.731689  2.227718  0.040593
      2    H   -0.731689  1.731689

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 2
    docc = [ 2 0 0 0 ]

  The following keywords in "basis1_lihscf321gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.11 0.13
  NAO:                        0.01 0.01
  calc:                       0.04 0.04
    compute gradient:         0.00 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.04 0.03
      density:                0.01 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.01
      fock:                   0.00 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.06 0.08
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:10 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf321gsc2v.qci0000644001335200001440000000322610250460725023305 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
3-21G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Li 0 0  0.70
  H  0 0 -0.70

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf321ppgc2v.in0000644001335200001440000000263610250460725023320 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Li     [     0.000000000000     0.000000000000     0.700000000000 ]
     H     [     0.000000000000     0.000000000000    -0.700000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21++G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf321ppgc2v.out0000644001335200001440000001761710250460725023526 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n108
  Start Time: Sun Jan  9 18:47:11 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21PPg.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.74886
      Minimum orthogonalization residual = 0.295158
      docc = [ 2 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    1.1339512479

                       510 integrals
      iter     1 energy =   -7.8080178810 delta = 4.76115e-01
                       510 integrals
      iter     2 energy =   -7.8570354013 delta = 6.55902e-02
                       510 integrals
      iter     3 energy =   -7.8598570510 delta = 2.25871e-02
                       510 integrals
      iter     4 energy =   -7.8604845032 delta = 1.39619e-02
                       510 integrals
      iter     5 energy =   -7.8605385713 delta = 5.55944e-03
                       510 integrals
      iter     6 energy =   -7.8605386543 delta = 2.20505e-04
                       510 integrals
      iter     7 energy =   -7.8605386556 delta = 2.32220e-05

      HOMO is     2  A1 =  -0.301199
      LUMO is     3  A1 =   0.079500

      total scf energy =   -7.8605386556

      Projecting the guess density.

        The number of electrons in the guess density = 4
        Using symmetric orthogonalization.
        n(basis):            10     0     3     3
        Maximum orthogonalization residual = 3.8624
        Minimum orthogonalization residual = 0.00695106
        The number of electrons in the projected density = 3.9925

  docc = [ 2 0 0 0 ]
  nbasis = 16

  Molecular formula HLi

  MPQC options:
    matrixkit     = 
    filename      = basis1_lihscf321ppgc2v
    restart_file  = basis1_lihscf321ppgc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 14692 bytes
  integral cache = 31983132 bytes
  nuclear repulsion energy =    1.1339512479

                 12727 integrals
  iter     1 energy =   -7.9130428014 delta = 1.81509e-01
                 12727 integrals
  iter     2 energy =   -7.9210880074 delta = 2.69692e-02
                 12727 integrals
  iter     3 energy =   -7.9215598440 delta = 1.22867e-02
                 12727 integrals
  iter     4 energy =   -7.9215842406 delta = 4.76936e-03
                 12727 integrals
  iter     5 energy =   -7.9215849551 delta = 8.41047e-04
                 12727 integrals
  iter     6 energy =   -7.9215849923 delta = 2.45418e-05
                 12727 integrals
  iter     7 energy =   -7.9215850027 delta = 1.74608e-05
                 12727 integrals
  iter     8 energy =   -7.9215850029 delta = 2.17040e-06
                 12727 integrals
  iter     9 energy =   -7.9215850029 delta = 3.44789e-07
                 12727 integrals
  iter    10 energy =   -7.9215850029 delta = 3.85088e-08

  HOMO is     2  A1 =  -0.309557
  LUMO is     3  A1 =  -0.005151

  total scf energy =   -7.9215850029

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Li   0.0000000000   0.0000000000  -0.0462666240
       2   H   0.0000000000   0.0000000000   0.0462666240
Value of the MolecularEnergy:   -7.9215850029


  Gradient of the MolecularEnergy:
      1   -0.0462666240

  Function Parameters:
    value_accuracy    = 3.154176e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.154176e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HLi
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Li [    0.0000000000     0.0000000000     0.7000000000]
         2     H [    0.0000000000     0.0000000000    -0.7000000000]
      }
    )
    Atomic Masses:
        7.01600    1.00783

    Bonds:
      STRE       s1     1.40000    1    2         Li-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 16
    nshell = 7
    nprim  = 11
    name = "3-21++G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Li    0.847880  2.128186  0.023933
      2    H   -0.847880  1.847880

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 2
    docc = [ 2 0 0 0 ]

  The following keywords in "basis1_lihscf321ppgc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.14 0.16
  NAO:                        0.01 0.01
  calc:                       0.06 0.06
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.00
    vector:                   0.05 0.05
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.03 0.03
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.01 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.07 0.09
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:47:11 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf321ppgc2v.qci0000644001335200001440000000322710250460725023463 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
3-21++G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Li 0 0  0.70
  H  0 0 -0.70

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf321ppgsc2v.in0000644001335200001440000000263710250460725023504 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Li     [     0.000000000000     0.000000000000     0.700000000000 ]
     H     [     0.000000000000     0.000000000000    -0.700000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21++G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf321ppgsc2v.out0000644001335200001440000001762310250460725023706 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n82
  Start Time: Sun Jan  9 18:49:15 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21PPgS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.74886
      Minimum orthogonalization residual = 0.295158
      docc = [ 2 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    1.1339512479

                       510 integrals
      iter     1 energy =   -7.8080178810 delta = 4.76115e-01
                       510 integrals
      iter     2 energy =   -7.8570354013 delta = 6.55902e-02
                       510 integrals
      iter     3 energy =   -7.8598570510 delta = 2.25871e-02
                       510 integrals
      iter     4 energy =   -7.8604845032 delta = 1.39619e-02
                       510 integrals
      iter     5 energy =   -7.8605385713 delta = 5.55944e-03
                       510 integrals
      iter     6 energy =   -7.8605386543 delta = 2.20505e-04
                       510 integrals
      iter     7 energy =   -7.8605386556 delta = 2.32220e-05

      HOMO is     2  A1 =  -0.301199
      LUMO is     3  A1 =   0.079500

      total scf energy =   -7.8605386556

      Projecting the guess density.

        The number of electrons in the guess density = 4
        Using symmetric orthogonalization.
        n(basis):            10     0     3     3
        Maximum orthogonalization residual = 3.8624
        Minimum orthogonalization residual = 0.00695106
        The number of electrons in the projected density = 3.9925

  docc = [ 2 0 0 0 ]
  nbasis = 16

  Molecular formula HLi

  MPQC options:
    matrixkit     = 
    filename      = basis1_lihscf321ppgsc2v
    restart_file  = basis1_lihscf321ppgsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 14692 bytes
  integral cache = 31983132 bytes
  nuclear repulsion energy =    1.1339512479

                 12727 integrals
  iter     1 energy =   -7.9130428014 delta = 1.81509e-01
                 12727 integrals
  iter     2 energy =   -7.9210880074 delta = 2.69692e-02
                 12727 integrals
  iter     3 energy =   -7.9215598440 delta = 1.22867e-02
                 12727 integrals
  iter     4 energy =   -7.9215842406 delta = 4.76936e-03
                 12727 integrals
  iter     5 energy =   -7.9215849551 delta = 8.41047e-04
                 12727 integrals
  iter     6 energy =   -7.9215849923 delta = 2.45418e-05
                 12727 integrals
  iter     7 energy =   -7.9215850027 delta = 1.74608e-05
                 12727 integrals
  iter     8 energy =   -7.9215850029 delta = 2.17040e-06
                 12727 integrals
  iter     9 energy =   -7.9215850029 delta = 3.44789e-07
                 12727 integrals
  iter    10 energy =   -7.9215850029 delta = 3.85088e-08

  HOMO is     2  A1 =  -0.309557
  LUMO is     3  A1 =  -0.005151

  total scf energy =   -7.9215850029

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Li   0.0000000000   0.0000000000  -0.0462666240
       2   H   0.0000000000   0.0000000000   0.0462666240
Value of the MolecularEnergy:   -7.9215850029


  Gradient of the MolecularEnergy:
      1   -0.0462666240

  Function Parameters:
    value_accuracy    = 3.154176e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.154176e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HLi
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Li [    0.0000000000     0.0000000000     0.7000000000]
         2     H [    0.0000000000     0.0000000000    -0.7000000000]
      }
    )
    Atomic Masses:
        7.01600    1.00783

    Bonds:
      STRE       s1     1.40000    1    2         Li-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 16
    nshell = 7
    nprim  = 11
    name = "3-21++G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Li    0.847880  2.128186  0.023933
      2    H   -0.847880  1.847880

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 2
    docc = [ 2 0 0 0 ]

  The following keywords in "basis1_lihscf321ppgsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.14 0.15
  NAO:                        0.00 0.01
  calc:                       0.07 0.06
    compute gradient:         0.02 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.05 0.05
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.03 0.03
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.07 0.08
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:49:15 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf321ppgsc2v.qci0000644001335200001440000000323010250460725023640 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
3-21++G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Li 0 0  0.70
  H  0 0 -0.70

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf431gc2v.in0000644001335200001440000000263410250460725022760 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Li     [     0.000000000000     0.000000000000     0.700000000000 ]
     H     [     0.000000000000     0.000000000000    -0.700000000000 ]
  }
)
% basis set specification
basis: (
  name = "4-31G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf431gc2v.out0000644001335200001440000001745210250460725023165 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n98
  Start Time: Sun Jan  9 18:47:51 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/4-31g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.74886
      Minimum orthogonalization residual = 0.295158
      docc = [ 2 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    1.1339512479

                       510 integrals
      iter     1 energy =   -7.8080178810 delta = 4.76115e-01
                       510 integrals
      iter     2 energy =   -7.8570354013 delta = 6.55902e-02
                       510 integrals
      iter     3 energy =   -7.8598570510 delta = 2.25871e-02
                       510 integrals
      iter     4 energy =   -7.8604845032 delta = 1.39619e-02
                       510 integrals
      iter     5 energy =   -7.8605385713 delta = 5.55944e-03
                       510 integrals
      iter     6 energy =   -7.8605386543 delta = 2.20505e-04
                       510 integrals
      iter     7 energy =   -7.8605386556 delta = 2.32220e-05

      HOMO is     2  A1 =  -0.301199
      LUMO is     3  A1 =   0.079500

      total scf energy =   -7.8605386556

      Projecting the guess density.

        The number of electrons in the guess density = 4
        Using symmetric orthogonalization.
        n(basis):             7     0     2     2
        Maximum orthogonalization residual = 3.04806
        Minimum orthogonalization residual = 0.0656355
        The number of electrons in the projected density = 3.98902

  docc = [ 2 0 0 0 ]
  nbasis = 11

  Molecular formula HLi

  MPQC options:
    matrixkit     = 
    filename      = basis1_lihscf431gc2v
    restart_file  = basis1_lihscf431gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15951 bytes
  integral cache = 31982993 bytes
  nuclear repulsion energy =    1.1339512479

                  3477 integrals
  iter     1 energy =   -7.9596949232 delta = 2.62945e-01
                  3477 integrals
  iter     2 energy =   -7.9683036219 delta = 3.72411e-02
                  3477 integrals
  iter     3 energy =   -7.9686956013 delta = 9.97516e-03
                  3477 integrals
  iter     4 energy =   -7.9687093493 delta = 1.42600e-03
                  3477 integrals
  iter     5 energy =   -7.9687110362 delta = 2.63923e-04
                  3477 integrals
  iter     6 energy =   -7.9687112999 delta = 1.15945e-04
                  3477 integrals
  iter     7 energy =   -7.9687113030 delta = 1.30227e-05
                  3477 integrals
  iter     8 energy =   -7.9687113030 delta = 1.31357e-06
                  3477 integrals
  iter     9 energy =   -7.9687113030 delta = 1.66988e-07

  HOMO is     2  A1 =  -0.310211
  LUMO is     3  A1 =   0.018650

  total scf energy =   -7.9687113030

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Li   0.0000000000   0.0000000000  -0.0440069680
       2   H   0.0000000000   0.0000000000   0.0440069680
Value of the MolecularEnergy:   -7.9687113030


  Gradient of the MolecularEnergy:
      1   -0.0440069680

  Function Parameters:
    value_accuracy    = 1.944207e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.944207e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HLi
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Li [    0.0000000000     0.0000000000     0.7000000000]
         2     H [    0.0000000000     0.0000000000    -0.7000000000]
      }
    )
    Atomic Masses:
        7.01600    1.00783

    Bonds:
      STRE       s1     1.40000    1    2         Li-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 11
    nshell = 5
    nprim  = 12
    name = "4-31G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Li    0.759651  2.209702  0.030646
      2    H   -0.759651  1.759651

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 2
    docc = [ 2 0 0 0 ]

  The following keywords in "basis1_lihscf431gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.12 0.13
  NAO:                        0.00 0.01
  calc:                       0.04 0.04
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.00 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.03 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.07 0.08
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:51 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf431gc2v.qci0000644001335200001440000000322510250460725023123 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
4-31G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Li 0 0  0.70
  H  0 0 -0.70

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf6311gc2v.in0000644001335200001440000000263510250460725023044 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Li     [     0.000000000000     0.000000000000     0.700000000000 ]
     H     [     0.000000000000     0.000000000000    -0.700000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf6311gc2v.out0000644001335200001440000001761310250460725023247 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n113
  Start Time: Sun Jan  9 18:48:13 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.74886
      Minimum orthogonalization residual = 0.295158
      docc = [ 2 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    1.1339512479

                       510 integrals
      iter     1 energy =   -7.8080178810 delta = 4.76115e-01
                       510 integrals
      iter     2 energy =   -7.8570354013 delta = 6.55902e-02
                       510 integrals
      iter     3 energy =   -7.8598570510 delta = 2.25871e-02
                       510 integrals
      iter     4 energy =   -7.8604845032 delta = 1.39619e-02
                       510 integrals
      iter     5 energy =   -7.8605385713 delta = 5.55944e-03
                       510 integrals
      iter     6 energy =   -7.8605386543 delta = 2.20505e-04
                       510 integrals
      iter     7 energy =   -7.8605386556 delta = 2.32220e-05

      HOMO is     2  A1 =  -0.301199
      LUMO is     3  A1 =   0.079500

      total scf energy =   -7.8605386556

      Projecting the guess density.

        The number of electrons in the guess density = 4
        Using symmetric orthogonalization.
        n(basis):            10     0     3     3
        Maximum orthogonalization residual = 3.74803
        Minimum orthogonalization residual = 0.0257576
        The number of electrons in the projected density = 3.99528

  docc = [ 2 0 0 0 ]
  nbasis = 16

  Molecular formula HLi

  MPQC options:
    matrixkit     = 
    filename      = basis1_lihscf6311gc2v
    restart_file  = basis1_lihscf6311gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 22252 bytes
  integral cache = 31975572 bytes
  nuclear repulsion energy =    1.1339512479

                 12727 integrals
  iter     1 energy =   -7.9627920418 delta = 1.09669e-01
                 12727 integrals
  iter     2 energy =   -7.9774988888 delta = 3.22170e-02
                 12727 integrals
  iter     3 energy =   -7.9779966459 delta = 1.00989e-02
                 12726 integrals
  iter     4 energy =   -7.9780398414 delta = 4.13202e-03
                 12727 integrals
  iter     5 energy =   -7.9780401708 delta = 1.37216e-04
                 12727 integrals
  iter     6 energy =   -7.9780402317 delta = 2.99442e-05
                 12727 integrals
  iter     7 energy =   -7.9780402466 delta = 2.00834e-05
                 12727 integrals
  iter     8 energy =   -7.9780402466 delta = 1.21073e-06
                 12727 integrals
  iter     9 energy =   -7.9780402466 delta = 1.88725e-07
                 12727 integrals
  iter    10 energy =   -7.9780402466 delta = 2.90220e-08

  HOMO is     2  A1 =  -0.311927
  LUMO is     3  A1 =   0.002514

  total scf energy =   -7.9780402466

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Li   0.0000000000   0.0000000000  -0.0384566764
       2   H   0.0000000000   0.0000000000   0.0384566764
Value of the MolecularEnergy:   -7.9780402466


  Gradient of the MolecularEnergy:
      1   -0.0384566764

  Function Parameters:
    value_accuracy    = 2.742383e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.742383e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HLi
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Li [    0.0000000000     0.0000000000     0.7000000000]
         2     H [    0.0000000000     0.0000000000    -0.7000000000]
      }
    )
    Atomic Masses:
        7.01600    1.00783

    Bonds:
      STRE       s1     1.40000    1    2         Li-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 16
    nshell = 7
    nprim  = 16
    name = "6-311G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Li    0.830881  2.133752  0.035368
      2    H   -0.830881  1.830881

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 2
    docc = [ 2 0 0 0 ]

  The following keywords in "basis1_lihscf6311gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.16 0.20
  NAO:                        0.01 0.01
  calc:                       0.08 0.08
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.02 0.02
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.06 0.05
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.04 0.04
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01
  input:                      0.07 0.12
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:13 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf6311gc2v.qci0000644001335200001440000000322610250460725023207 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-311G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Li 0 0  0.70
  H  0 0 -0.70

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf6311gsc2v.in0000644001335200001440000000263610250460725023230 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Li     [     0.000000000000     0.000000000000     0.700000000000 ]
     H     [     0.000000000000     0.000000000000    -0.700000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf6311gsc2v.out0000644001335200001440000001764510250460725023437 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n101
  Start Time: Sun Jan  9 18:47:03 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.74886
      Minimum orthogonalization residual = 0.295158
      docc = [ 2 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    1.1339512479

                       510 integrals
      iter     1 energy =   -7.8080178810 delta = 4.76115e-01
                       510 integrals
      iter     2 energy =   -7.8570354013 delta = 6.55902e-02
                       510 integrals
      iter     3 energy =   -7.8598570510 delta = 2.25871e-02
                       510 integrals
      iter     4 energy =   -7.8604845032 delta = 1.39619e-02
                       510 integrals
      iter     5 energy =   -7.8605385713 delta = 5.55944e-03
                       510 integrals
      iter     6 energy =   -7.8605386543 delta = 2.20505e-04
                       510 integrals
      iter     7 energy =   -7.8605386556 delta = 2.32220e-05

      HOMO is     2  A1 =  -0.301199
      LUMO is     3  A1 =   0.079500

      total scf energy =   -7.8605386556

      Projecting the guess density.

        The number of electrons in the guess density = 4
        Using symmetric orthogonalization.
        n(basis):            12     1     4     4
        Maximum orthogonalization residual = 3.81847
        Minimum orthogonalization residual = 0.0235274
        The number of electrons in the projected density = 3.99546

  docc = [ 2 0 0 0 ]
  nbasis = 21

  Molecular formula HLi

  MPQC options:
    matrixkit     = 
    filename      = basis1_lihscf6311gsc2v
    restart_file  = basis1_lihscf6311gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 114132 bytes
  integral cache = 31882172 bytes
  nuclear repulsion energy =    1.1339512479

                 34972 integrals
  iter     1 energy =   -7.9621811884 delta = 8.33560e-02
                 35372 integrals
  iter     2 energy =   -7.9780264967 delta = 1.97141e-02
                 35372 integrals
  iter     3 energy =   -7.9786179068 delta = 6.59832e-03
                 35371 integrals
  iter     4 energy =   -7.9786691678 delta = 2.99176e-03
                 35372 integrals
  iter     5 energy =   -7.9786694028 delta = 9.08496e-05
                 35372 integrals
  iter     6 energy =   -7.9786694445 delta = 2.79990e-05
                 35372 integrals
  iter     7 energy =   -7.9786694522 delta = 8.92501e-06
                 35372 integrals
  iter     8 energy =   -7.9786694527 delta = 2.95040e-06
                 35372 integrals
  iter     9 energy =   -7.9786694527 delta = 1.56745e-07
                 35371 integrals
  iter    10 energy =   -7.9786694527 delta = 3.63829e-08

  HOMO is     2  A1 =  -0.311699
  LUMO is     3  A1 =   0.002343

  total scf energy =   -7.9786694527

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Li   0.0000000000   0.0000000000  -0.0388616327
       2   H   0.0000000000   0.0000000000   0.0388616327
Value of the MolecularEnergy:   -7.9786694527


  Gradient of the MolecularEnergy:
      1   -0.0388616327

  Function Parameters:
    value_accuracy    = 1.800222e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.800222e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HLi
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Li [    0.0000000000     0.0000000000     0.7000000000]
         2     H [    0.0000000000     0.0000000000    -0.7000000000]
      }
    )
    Atomic Masses:
        7.01600    1.00783

    Bonds:
      STRE       s1     1.40000    1    2         Li-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 21
    nshell = 8
    nprim  = 17
    name = "6-311G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Li    0.831510  2.133591  0.034250  0.000649
      2    H   -0.831510  1.831510

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 2
    docc = [ 2 0 0 0 ]

  The following keywords in "basis1_lihscf6311gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.23 0.24
  NAO:                        0.01 0.01
  calc:                       0.12 0.13
    compute gradient:         0.04 0.04
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.03 0.03
        contribution:         0.01 0.02
          start thread:       0.01 0.02
          stop thread:        0.00 0.00
        setup:                0.02 0.01
    vector:                   0.08 0.09
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.06 0.07
        accum:                0.00 0.00
        ao_gmat:              0.03 0.03
          start thread:       0.03 0.03
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.10 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:03 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf6311gsc2v.qci0000644001335200001440000000322710250460725023373 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-311G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Li 0 0  0.70
  H  0 0 -0.70

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf6311gssc2v.in0000644001335200001440000000263710250460725023414 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Li     [     0.000000000000     0.000000000000     0.700000000000 ]
     H     [     0.000000000000     0.000000000000    -0.700000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf6311gssc2v.out0000644001335200001440000001766310250460725023622 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n111
  Start Time: Sun Jan  9 18:49:01 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311gSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.74886
      Minimum orthogonalization residual = 0.295158
      docc = [ 2 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    1.1339512479

                       510 integrals
      iter     1 energy =   -7.8080178810 delta = 4.76115e-01
                       510 integrals
      iter     2 energy =   -7.8570354013 delta = 6.55902e-02
                       510 integrals
      iter     3 energy =   -7.8598570510 delta = 2.25871e-02
                       510 integrals
      iter     4 energy =   -7.8604845032 delta = 1.39619e-02
                       510 integrals
      iter     5 energy =   -7.8605385713 delta = 5.55944e-03
                       510 integrals
      iter     6 energy =   -7.8605386543 delta = 2.20505e-04
                       510 integrals
      iter     7 energy =   -7.8605386556 delta = 2.32220e-05

      HOMO is     2  A1 =  -0.301199
      LUMO is     3  A1 =   0.079500

      total scf energy =   -7.8605386556

      Projecting the guess density.

        The number of electrons in the guess density = 4
        Using symmetric orthogonalization.
        n(basis):            13     1     5     5
        Maximum orthogonalization residual = 3.82556
        Minimum orthogonalization residual = 0.0221195
        The number of electrons in the projected density = 3.9958

  docc = [ 2 0 0 0 ]
  nbasis = 24

  Molecular formula HLi

  MPQC options:
    matrixkit     = 
    filename      = basis1_lihscf6311gssc2v
    restart_file  = basis1_lihscf6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 116109 bytes
  integral cache = 31879091 bytes
  nuclear repulsion energy =    1.1339512479

                 56215 integrals
  iter     1 energy =   -7.9629882676 delta = 7.24272e-02
                 56999 integrals
  iter     2 energy =   -7.9784630877 delta = 1.69351e-02
                 56999 integrals
  iter     3 energy =   -7.9790498298 delta = 5.85154e-03
                 56998 integrals
  iter     4 energy =   -7.9790992834 delta = 2.63424e-03
                 56999 integrals
  iter     5 energy =   -7.9790995046 delta = 9.07157e-05
                 56999 integrals
  iter     6 energy =   -7.9790995407 delta = 2.37643e-05
                 56999 integrals
  iter     7 energy =   -7.9790995471 delta = 6.97943e-06
                 56999 integrals
  iter     8 energy =   -7.9790995477 delta = 2.58133e-06
                 56999 integrals
  iter     9 energy =   -7.9790995477 delta = 1.14686e-07
                 56998 integrals
  iter    10 energy =   -7.9790995477 delta = 3.24219e-08

  HOMO is     2  A1 =  -0.311527
  LUMO is     3  A1 =   0.002498

  total scf energy =   -7.9790995477

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Li   0.0000000000   0.0000000000  -0.0386031159
       2   H   0.0000000000   0.0000000000   0.0386031159
Value of the MolecularEnergy:   -7.9790995477


  Gradient of the MolecularEnergy:
      1   -0.0386031159

  Function Parameters:
    value_accuracy    = 1.434494e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.434494e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HLi
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Li [    0.0000000000     0.0000000000     0.7000000000]
         2     H [    0.0000000000     0.0000000000    -0.7000000000]
      }
    )
    Atomic Masses:
        7.01600    1.00783

    Bonds:
      STRE       s1     1.40000    1    2         Li-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 24
    nshell = 9
    nprim  = 18
    name = "6-311G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Li    0.834110  2.133383  0.031206  0.001301
      2    H   -0.834110  1.831558  0.002551

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 2
    docc = [ 2 0 0 0 ]

  The following keywords in "basis1_lihscf6311gssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.31 0.31
  NAO:                        0.02 0.01
  calc:                       0.17 0.17
    compute gradient:         0.06 0.06
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.05 0.05
        contribution:         0.03 0.03
          start thread:       0.03 0.03
          stop thread:        0.00 0.00
        setup:                0.02 0.02
    vector:                   0.11 0.11
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.09 0.09
        accum:                0.00 0.00
        ao_gmat:              0.05 0.05
          start thread:       0.05 0.05
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.12 0.13
    vector:                   0.03 0.02
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:49:02 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf6311gssc2v.qci0000644001335200001440000000323010250460725023550 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-311G**
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Li 0 0  0.70
  H  0 0 -0.70

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf6311ppgssc2v.in0000644001335200001440000000264110250460725023747 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Li     [     0.000000000000     0.000000000000     0.700000000000 ]
     H     [     0.000000000000     0.000000000000    -0.700000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf6311ppgssc2v.out0000644001335200001440000001770010250460725024152 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n110
  Start Time: Sun Jan  9 18:48:09 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311PPgSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.74886
      Minimum orthogonalization residual = 0.295158
      docc = [ 2 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    1.1339512479

                       510 integrals
      iter     1 energy =   -7.8080178810 delta = 4.76115e-01
                       510 integrals
      iter     2 energy =   -7.8570354013 delta = 6.55902e-02
                       510 integrals
      iter     3 energy =   -7.8598570510 delta = 2.25871e-02
                       510 integrals
      iter     4 energy =   -7.8604845032 delta = 1.39619e-02
                       510 integrals
      iter     5 energy =   -7.8605385713 delta = 5.55944e-03
                       510 integrals
      iter     6 energy =   -7.8605386543 delta = 2.20505e-04
                       510 integrals
      iter     7 energy =   -7.8605386556 delta = 2.32220e-05

      HOMO is     2  A1 =  -0.301199
      LUMO is     3  A1 =   0.079500

      total scf energy =   -7.8605386556

      Projecting the guess density.

        The number of electrons in the guess density = 4
        Using symmetric orthogonalization.
        n(basis):            16     1     6     6
        Maximum orthogonalization residual = 4.76283
        Minimum orthogonalization residual = 0.00428252
        The number of electrons in the projected density = 3.99601

  docc = [ 2 0 0 0 ]
  nbasis = 29

  Molecular formula HLi

  MPQC options:
    matrixkit     = 
    filename      = basis1_lihscf6311ppgssc2v
    restart_file  = basis1_lihscf6311ppgssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 120402 bytes
  integral cache = 31872638 bytes
  nuclear repulsion energy =    1.1339512479

                114334 integrals
  iter     1 energy =   -7.9631299527 delta = 6.04307e-02
                114478 integrals
  iter     2 energy =   -7.9784668824 delta = 1.32777e-02
                114478 integrals
  iter     3 energy =   -7.9790624964 delta = 4.81043e-03
                114478 integrals
  iter     4 energy =   -7.9791185369 delta = 2.39385e-03
                114478 integrals
  iter     5 energy =   -7.9791188902 delta = 2.36690e-04
                114478 integrals
  iter     6 energy =   -7.9791189174 delta = 3.38978e-05
                114478 integrals
  iter     7 energy =   -7.9791189206 delta = 3.86540e-06
                114478 integrals
  iter     8 energy =   -7.9791189214 delta = 2.64755e-06
                114478 integrals
  iter     9 energy =   -7.9791189214 delta = 2.22654e-07
                114478 integrals
  iter    10 energy =   -7.9791189214 delta = 2.46037e-08

  HOMO is     2  A1 =  -0.311520
  LUMO is     3  A1 =  -0.005293

  total scf energy =   -7.9791189214

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Li   0.0000000000   0.0000000000  -0.0386394159
       2   H   0.0000000000   0.0000000000   0.0386394159
Value of the MolecularEnergy:   -7.9791189214


  Gradient of the MolecularEnergy:
      1   -0.0386394159

  Function Parameters:
    value_accuracy    = 2.687043e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.687043e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HLi
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Li [    0.0000000000     0.0000000000     0.7000000000]
         2     H [    0.0000000000     0.0000000000    -0.7000000000]
      }
    )
    Atomic Masses:
        7.01600    1.00783

    Bonds:
      STRE       s1     1.40000    1    2         Li-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 29
    nshell = 11
    nprim  = 20
    name = "6-311++G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Li    0.852137  2.118767  0.028105  0.000990
      2    H   -0.852137  1.849242  0.002896

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 2
    docc = [ 2 0 0 0 ]

  The following keywords in "basis1_lihscf6311ppgssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.34 0.35
  NAO:                        0.02 0.02
  calc:                       0.24 0.24
    compute gradient:         0.07 0.08
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.06 0.07
        contribution:         0.05 0.05
          start thread:       0.05 0.05
          stop thread:        0.00 0.00
        setup:                0.01 0.02
    vector:                   0.17 0.16
      density:                0.01 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   0.13 0.14
        accum:                0.00 0.00
        ao_gmat:              0.10 0.09
          start thread:       0.09 0.09
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.08 0.09
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:48:10 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf6311ppgssc2v.qci0000644001335200001440000000323210250460725024112 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-311++G**
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Li 0 0  0.70
  H  0 0 -0.70

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf631gc2v.in0000644001335200001440000000263410250460725022762 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Li     [     0.000000000000     0.000000000000     0.700000000000 ]
     H     [     0.000000000000     0.000000000000    -0.700000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf631gc2v.out0000644001335200001440000001745210250460725023167 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n84
  Start Time: Sun Jan  9 18:47:16 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.74886
      Minimum orthogonalization residual = 0.295158
      docc = [ 2 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    1.1339512479

                       510 integrals
      iter     1 energy =   -7.8080178810 delta = 4.76115e-01
                       510 integrals
      iter     2 energy =   -7.8570354013 delta = 6.55902e-02
                       510 integrals
      iter     3 energy =   -7.8598570510 delta = 2.25871e-02
                       510 integrals
      iter     4 energy =   -7.8604845032 delta = 1.39619e-02
                       510 integrals
      iter     5 energy =   -7.8605385713 delta = 5.55944e-03
                       510 integrals
      iter     6 energy =   -7.8605386543 delta = 2.20505e-04
                       510 integrals
      iter     7 energy =   -7.8605386556 delta = 2.32220e-05

      HOMO is     2  A1 =  -0.301199
      LUMO is     3  A1 =   0.079500

      total scf energy =   -7.8605386556

      Projecting the guess density.

        The number of electrons in the guess density = 4
        Using symmetric orthogonalization.
        n(basis):             7     0     2     2
        Maximum orthogonalization residual = 3.00886
        Minimum orthogonalization residual = 0.0602085
        The number of electrons in the projected density = 3.98645

  docc = [ 2 0 0 0 ]
  nbasis = 11

  Molecular formula HLi

  MPQC options:
    matrixkit     = 
    filename      = basis1_lihscf631gc2v
    restart_file  = basis1_lihscf631gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 18863 bytes
  integral cache = 31980081 bytes
  nuclear repulsion energy =    1.1339512479

                  3477 integrals
  iter     1 energy =   -7.9618680733 delta = 2.65419e-01
                  3477 integrals
  iter     2 energy =   -7.9703382799 delta = 3.86351e-02
                  3477 integrals
  iter     3 energy =   -7.9707104464 delta = 1.03547e-02
                  3477 integrals
  iter     4 energy =   -7.9707219507 delta = 1.36182e-03
                  3477 integrals
  iter     5 energy =   -7.9707234001 delta = 2.56647e-04
                  3477 integrals
  iter     6 energy =   -7.9707236346 delta = 1.26650e-04
                  3477 integrals
  iter     7 energy =   -7.9707236355 delta = 6.60616e-06
                  3477 integrals
  iter     8 energy =   -7.9707236355 delta = 1.25942e-06
                  3477 integrals
  iter     9 energy =   -7.9707236355 delta = 2.29170e-07

  HOMO is     2  A1 =  -0.310894
  LUMO is     3  A1 =   0.013408

  total scf energy =   -7.9707236355

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Li   0.0000000000   0.0000000000  -0.0444292822
       2   H   0.0000000000   0.0000000000   0.0444292822
Value of the MolecularEnergy:   -7.9707236355


  Gradient of the MolecularEnergy:
      1   -0.0444292822

  Function Parameters:
    value_accuracy    = 3.812363e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.812363e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HLi
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Li [    0.0000000000     0.0000000000     0.7000000000]
         2     H [    0.0000000000     0.0000000000    -0.7000000000]
      }
    )
    Atomic Masses:
        7.01600    1.00783

    Bonds:
      STRE       s1     1.40000    1    2         Li-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 11
    nshell = 5
    nprim  = 14
    name = "6-31G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Li    0.760415  2.209562  0.030023
      2    H   -0.760415  1.760415

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 2
    docc = [ 2 0 0 0 ]

  The following keywords in "basis1_lihscf631gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.14 0.15
  NAO:                        0.01 0.01
  calc:                       0.05 0.05
    compute gradient:         0.01 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.04 0.04
      density:                0.01 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.08 0.09
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:47:16 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf631gc2v.qci0000644001335200001440000000322510250460725023125 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Li 0 0  0.70
  H  0 0 -0.70

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf631gsc2v.in0000644001335200001440000000263510250460725023146 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Li     [     0.000000000000     0.000000000000     0.700000000000 ]
     H     [     0.000000000000     0.000000000000    -0.700000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf631gsc2v.out0000644001335200001440000001750610250460725023352 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n112
  Start Time: Sun Jan  9 18:47:47 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.74886
      Minimum orthogonalization residual = 0.295158
      docc = [ 2 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    1.1339512479

                       510 integrals
      iter     1 energy =   -7.8080178810 delta = 4.76115e-01
                       510 integrals
      iter     2 energy =   -7.8570354013 delta = 6.55902e-02
                       510 integrals
      iter     3 energy =   -7.8598570510 delta = 2.25871e-02
                       510 integrals
      iter     4 energy =   -7.8604845032 delta = 1.39619e-02
                       510 integrals
      iter     5 energy =   -7.8605385713 delta = 5.55944e-03
                       510 integrals
      iter     6 energy =   -7.8605386543 delta = 2.20505e-04
                       510 integrals
      iter     7 energy =   -7.8605386556 delta = 2.32220e-05

      HOMO is     2  A1 =  -0.301199
      LUMO is     3  A1 =   0.079500

      total scf energy =   -7.8605386556

      Projecting the guess density.

        The number of electrons in the guess density = 4
        Using symmetric orthogonalization.
        n(basis):            10     1     3     3
        Maximum orthogonalization residual = 4.16412
        Minimum orthogonalization residual = 0.00669819
        The number of electrons in the projected density = 3.98674

  docc = [ 2 0 0 0 ]
  nbasis = 17

  Molecular formula HLi

  MPQC options:
    matrixkit     = 
    filename      = basis1_lihscf631gsc2v
    restart_file  = basis1_lihscf631gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 110517 bytes
  integral cache = 31887035 bytes
  nuclear repulsion energy =    1.1339512479

                 17913 integrals
  iter     1 energy =   -7.9609958007 delta = 1.78311e-01
                 17913 integrals
  iter     2 energy =   -7.9716875394 delta = 3.07247e-02
                 17913 integrals
  iter     3 energy =   -7.9721699031 delta = 5.36616e-03
                 17913 integrals
  iter     4 energy =   -7.9721920123 delta = 1.04223e-03
                 17913 integrals
  iter     5 energy =   -7.9721933350 delta = 1.60187e-04
                 17913 integrals
  iter     6 energy =   -7.9721936208 delta = 8.74245e-05
                 17913 integrals
  iter     7 energy =   -7.9721936257 delta = 1.13222e-05
                 17913 integrals
  iter     8 energy =   -7.9721936257 delta = 5.15610e-07
                 17913 integrals
  iter     9 energy =   -7.9721936257 delta = 2.68758e-07

  HOMO is     2  A1 =  -0.310572
  LUMO is     3  A1 =   0.012261

  total scf energy =   -7.9721936257

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Li   0.0000000000   0.0000000000  -0.0445142111
       2   H   0.0000000000   0.0000000000   0.0445142111
Value of the MolecularEnergy:   -7.9721936257


  Gradient of the MolecularEnergy:
      1   -0.0445142111

  Function Parameters:
    value_accuracy    = 7.905777e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.905777e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HLi
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Li [    0.0000000000     0.0000000000     0.7000000000]
         2     H [    0.0000000000     0.0000000000    -0.7000000000]
      }
    )
    Atomic Masses:
        7.01600    1.00783

    Bonds:
      STRE       s1     1.40000    1    2         Li-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 17
    nshell = 6
    nprim  = 15
    name = "6-31G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Li    0.759122  2.211260  0.029576  0.000042
      2    H   -0.759122  1.759122

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 2
    docc = [ 2 0 0 0 ]

  The following keywords in "basis1_lihscf631gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.17 0.19
  NAO:                        0.00 0.01
  calc:                       0.07 0.08
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.02
        contribution:         0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.05 0.05
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.04 0.03
        accum:                0.00 0.00
        ao_gmat:              0.02 0.01
          start thread:       0.02 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01
  input:                      0.09 0.11
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:48 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf631gsc2v.qci0000644001335200001440000000322610250460725023311 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Li 0 0  0.70
  H  0 0 -0.70

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf631gssc2v.in0000644001335200001440000000263610250460725023332 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Li     [     0.000000000000     0.000000000000     0.700000000000 ]
     H     [     0.000000000000     0.000000000000    -0.700000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf631gssc2v.out0000644001335200001440000001752310250460725023534 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n99
  Start Time: Sun Jan  9 18:47:12 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.74886
      Minimum orthogonalization residual = 0.295158
      docc = [ 2 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    1.1339512479

                       510 integrals
      iter     1 energy =   -7.8080178810 delta = 4.76115e-01
                       510 integrals
      iter     2 energy =   -7.8570354013 delta = 6.55902e-02
                       510 integrals
      iter     3 energy =   -7.8598570510 delta = 2.25871e-02
                       510 integrals
      iter     4 energy =   -7.8604845032 delta = 1.39619e-02
                       510 integrals
      iter     5 energy =   -7.8605385713 delta = 5.55944e-03
                       510 integrals
      iter     6 energy =   -7.8605386543 delta = 2.20505e-04
                       510 integrals
      iter     7 energy =   -7.8605386556 delta = 2.32220e-05

      HOMO is     2  A1 =  -0.301199
      LUMO is     3  A1 =   0.079500

      total scf energy =   -7.8605386556

      Projecting the guess density.

        The number of electrons in the guess density = 4
        Using symmetric orthogonalization.
        n(basis):            11     1     4     4
        Maximum orthogonalization residual = 4.1672
        Minimum orthogonalization residual = 0.00648324
        The number of electrons in the projected density = 3.98827

  docc = [ 2 0 0 0 ]
  nbasis = 20

  Molecular formula HLi

  MPQC options:
    matrixkit     = 
    filename      = basis1_lihscf631gssc2v
    restart_file  = basis1_lihscf631gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 112268 bytes
  integral cache = 31884372 bytes
  nuclear repulsion energy =    1.1339512479

                 30873 integrals
  iter     1 energy =   -7.9608457584 delta = 1.50415e-01
                 30873 integrals
  iter     2 energy =   -7.9725462154 delta = 2.19769e-02
                 30873 integrals
  iter     3 energy =   -7.9730192851 delta = 3.99320e-03
                 30873 integrals
  iter     4 energy =   -7.9730400327 delta = 8.34422e-04
                 30873 integrals
  iter     5 energy =   -7.9730411473 delta = 1.15100e-04
                 30873 integrals
  iter     6 energy =   -7.9730413954 delta = 6.30829e-05
                 30873 integrals
  iter     7 energy =   -7.9730414049 delta = 1.37910e-05
                 30873 integrals
  iter     8 energy =   -7.9730414049 delta = 4.12254e-07
                 30873 integrals
  iter     9 energy =   -7.9730414049 delta = 1.58148e-07

  HOMO is     2  A1 =  -0.310445
  LUMO is     3  A1 =   0.012539

  total scf energy =   -7.9730414049

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Li   0.0000000000   0.0000000000  -0.0435869816
       2   H   0.0000000000   0.0000000000   0.0435869816
Value of the MolecularEnergy:   -7.9730414049


  Gradient of the MolecularEnergy:
      1   -0.0435869816

  Function Parameters:
    value_accuracy    = 6.938680e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.938680e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HLi
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Li [    0.0000000000     0.0000000000     0.7000000000]
         2     H [    0.0000000000     0.0000000000    -0.7000000000]
      }
    )
    Atomic Masses:
        7.01600    1.00783

    Bonds:
      STRE       s1     1.40000    1    2         Li-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 20
    nshell = 7
    nprim  = 16
    name = "6-31G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Li    0.761714  2.209437  0.028849  0.000001
      2    H   -0.761714  1.760197  0.001517

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 2
    docc = [ 2 0 0 0 ]

  The following keywords in "basis1_lihscf631gssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.18 0.21
  NAO:                        0.01 0.01
  calc:                       0.10 0.10
    compute gradient:         0.03 0.03
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.03 0.03
        contribution:         0.01 0.02
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.02 0.01
    vector:                   0.07 0.06
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.05 0.04
        accum:                0.00 0.00
        ao_gmat:              0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01
  input:                      0.07 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:13 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf631gssc2v.qci0000644001335200001440000000322710250460725023475 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31G**
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Li 0 0  0.70
  H  0 0 -0.70

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf631ppgc2v.in0000644001335200001440000000263610250460725023324 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Li     [     0.000000000000     0.000000000000     0.700000000000 ]
     H     [     0.000000000000     0.000000000000    -0.700000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf631ppgc2v.out0000644001335200001440000001762010250460725023524 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n108
  Start Time: Sun Jan  9 18:47:13 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPg.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.74886
      Minimum orthogonalization residual = 0.295158
      docc = [ 2 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    1.1339512479

                       510 integrals
      iter     1 energy =   -7.8080178810 delta = 4.76115e-01
                       510 integrals
      iter     2 energy =   -7.8570354013 delta = 6.55902e-02
                       510 integrals
      iter     3 energy =   -7.8598570510 delta = 2.25871e-02
                       510 integrals
      iter     4 energy =   -7.8604845032 delta = 1.39619e-02
                       510 integrals
      iter     5 energy =   -7.8605385713 delta = 5.55944e-03
                       510 integrals
      iter     6 energy =   -7.8605386543 delta = 2.20505e-04
                       510 integrals
      iter     7 energy =   -7.8605386556 delta = 2.32220e-05

      HOMO is     2  A1 =  -0.301199
      LUMO is     3  A1 =   0.079500

      total scf energy =   -7.8605386556

      Projecting the guess density.

        The number of electrons in the guess density = 4
        Using symmetric orthogonalization.
        n(basis):            10     0     3     3
        Maximum orthogonalization residual = 4.05538
        Minimum orthogonalization residual = 0.0056594
        The number of electrons in the projected density = 3.98724

  docc = [ 2 0 0 0 ]
  nbasis = 16

  Molecular formula HLi

  MPQC options:
    matrixkit     = 
    filename      = basis1_lihscf631ppgc2v
    restart_file  = basis1_lihscf631ppgc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 22252 bytes
  integral cache = 31975572 bytes
  nuclear repulsion energy =    1.1339512479

                 12727 integrals
  iter     1 energy =   -7.9618857881 delta = 1.86213e-01
                 12727 integrals
  iter     2 energy =   -7.9713272622 delta = 3.23582e-02
                 12727 integrals
  iter     3 energy =   -7.9718842274 delta = 1.68788e-02
                 12727 integrals
  iter     4 energy =   -7.9719191072 delta = 7.45022e-03
                 12727 integrals
  iter     5 energy =   -7.9719203615 delta = 1.29005e-03
                 12727 integrals
  iter     6 energy =   -7.9719204348 delta = 5.06799e-05
                 12727 integrals
  iter     7 energy =   -7.9719204523 delta = 3.04565e-05
                 12727 integrals
  iter     8 energy =   -7.9719204526 delta = 4.21486e-06
                 12727 integrals
  iter     9 energy =   -7.9719204526 delta = 6.37742e-07
                 12727 integrals
  iter    10 energy =   -7.9719204526 delta = 3.70387e-08

  HOMO is     2  A1 =  -0.311813
  LUMO is     3  A1 =  -0.005344

  total scf energy =   -7.9719204526

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Li   0.0000000000   0.0000000000  -0.0443445336
       2   H   0.0000000000   0.0000000000   0.0443445336
Value of the MolecularEnergy:   -7.9719204526


  Gradient of the MolecularEnergy:
      1   -0.0443445336

  Function Parameters:
    value_accuracy    = 4.198367e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.198367e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HLi
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Li [    0.0000000000     0.0000000000     0.7000000000]
         2     H [    0.0000000000     0.0000000000    -0.7000000000]
      }
    )
    Atomic Masses:
        7.01600    1.00783

    Bonds:
      STRE       s1     1.40000    1    2         Li-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 16
    nshell = 7
    nprim  = 16
    name = "6-31++G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Li    0.846222  2.135557  0.018221
      2    H   -0.846222  1.846222

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 2
    docc = [ 2 0 0 0 ]

  The following keywords in "basis1_lihscf631ppgc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.17 0.17
  NAO:                        0.01 0.01
  calc:                       0.08 0.08
    compute gradient:         0.03 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.02 0.02
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.05 0.06
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.04 0.04
        accum:                0.00 0.00
        ao_gmat:              0.02 0.02
          start thread:       0.02 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.08 0.08
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:13 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf631ppgc2v.qci0000644001335200001440000000322710250460725023467 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31++G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Li 0 0  0.70
  H  0 0 -0.70

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf631ppgsc2v.in0000644001335200001440000000263710250460725023510 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Li     [     0.000000000000     0.000000000000     0.700000000000 ]
     H     [     0.000000000000     0.000000000000    -0.700000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf631ppgsc2v.out0000644001335200001440000002000610250460725023677 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n114
  Start Time: Sun Jan  9 18:47:13 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPgS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.74886
      Minimum orthogonalization residual = 0.295158
      docc = [ 2 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    1.1339512479

                       510 integrals
      iter     1 energy =   -7.8080178810 delta = 4.76115e-01
                       510 integrals
      iter     2 energy =   -7.8570354013 delta = 6.55902e-02
                       510 integrals
      iter     3 energy =   -7.8598570510 delta = 2.25871e-02
                       510 integrals
      iter     4 energy =   -7.8604845032 delta = 1.39619e-02
                       510 integrals
      iter     5 energy =   -7.8605385713 delta = 5.55944e-03
                       510 integrals
      iter     6 energy =   -7.8605386543 delta = 2.20505e-04
                       510 integrals
      iter     7 energy =   -7.8605386556 delta = 2.32220e-05

      HOMO is     2  A1 =  -0.301199
      LUMO is     3  A1 =   0.079500

      total scf energy =   -7.8605386556

      Projecting the guess density.

        The number of electrons in the guess density = 4
        Using symmetric orthogonalization.
        n(basis):            13     1     4     4
        Maximum orthogonalization residual = 5.16524
        Minimum orthogonalization residual = 0.00326675
        The number of electrons in the projected density = 3.98771

  docc = [ 2 0 0 0 ]
  nbasis = 22

  Molecular formula HLi

  MPQC options:
    matrixkit     = 
    filename      = basis1_lihscf631ppgsc2v
    restart_file  = basis1_lihscf631ppgsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 114132 bytes
  integral cache = 31881820 bytes
  nuclear repulsion energy =    1.1339512479

                 43351 integrals
  iter     1 energy =   -7.9608258120 delta = 1.43964e-01
                 43351 integrals
  iter     2 energy =   -7.9727291917 delta = 3.23425e-02
                 43351 integrals
  iter     3 energy =   -7.9733918296 delta = 1.13638e-02
                 43351 integrals
  iter     4 energy =   -7.9734403432 delta = 5.63359e-03
                 43351 integrals
  iter     5 energy =   -7.9734426410 delta = 1.62469e-03
                 43351 integrals
  iter     6 energy =   -7.9734427054 delta = 1.08169e-04
                 43351 integrals
  iter     7 energy =   -7.9734427223 delta = 2.10219e-05
                 43351 integrals
  iter     8 energy =   -7.9734427229 delta = 5.49736e-06
                 43351 integrals
  iter     9 energy =   -7.9734427229 delta = 5.19718e-07
                 43351 integrals
  iter    10 energy =   -7.9734427229 delta = 1.06687e-07
                 43351 integrals
  iter    11 energy =   -7.9734427229 delta = 2.70796e-08

  HOMO is     2  A1 =  -0.311467
  LUMO is     3  A1 =  -0.005482

  total scf energy =   -7.9734427229

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Li   0.0000000000   0.0000000000  -0.0445217022
       2   H   0.0000000000   0.0000000000   0.0445217022
Value of the MolecularEnergy:   -7.9734427229


  Gradient of the MolecularEnergy:
      1   -0.0445217022

  Function Parameters:
    value_accuracy    = 1.470651e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.470651e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HLi
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Li [    0.0000000000     0.0000000000     0.7000000000]
         2     H [    0.0000000000     0.0000000000    -0.7000000000]
      }
    )
    Atomic Masses:
        7.01600    1.00783

    Bonds:
      STRE       s1     1.40000    1    2         Li-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 22
    nshell = 8
    nprim  = 17
    name = "6-31++G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Li    0.847876  2.134567  0.017364  0.000193
      2    H   -0.847876  1.847876

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 2
    docc = [ 2 0 0 0 ]

  The following keywords in "basis1_lihscf631ppgsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.21 0.24
  NAO:                        0.01 0.01
  calc:                       0.12 0.12
    compute gradient:         0.03 0.03
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.03 0.03
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.02 0.01
    vector:                   0.09 0.09
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.07 0.06
        accum:                0.00 0.00
        ao_gmat:              0.04 0.03
          start thread:       0.04 0.03
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.02
  input:                      0.08 0.11
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:13 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ccafe_h2oscfsto3g0000644001335200001440000000306310271534377022121 0ustar  cljanssusers#!ccaffeine bootstrap file. 
# ------- don't change anything ABOVE this line.-------------
path set %LIBGENERIC%
path append %LIBSC%

repository get-global Chemistry.Chemistry_MoleculeFactory
repository get-global MPQC.Chemistry_QC_ModelFactory
repository get-global MPQC.SimpleDriver

create Chemistry.Chemistry_MoleculeFactory molfactory
create MPQC.Chemistry_QC_ModelFactory mpqcfactory
create MPQC.SimpleDriver driver

connect driver ModelFactory mpqcfactory ModelFactory
connect mpqcfactory MoleculeFactory molfactory MoleculeFactory

parameter mpqcfactory configure basis STO-3G
parameter mpqcfactory configure theory HF
parameter mpqcfactory configure molecule_filename %SCREF%/ccafe_h2o.xyz
parameter driver configure do_gradient false

go driver go

disconnect driver ModelFactory mpqcfactory ModelFactory
disconnect mpqcfactory MoleculeFactory molfactory MoleculeFactory

remove molfactory
remove mpqcfactory
remove driver

create Chemistry.Chemistry_MoleculeFactory molfactory
create MPQC.Chemistry_QC_ModelFactory mpqcfactory
create MPQC.SimpleDriver driver

connect driver ModelFactory mpqcfactory ModelFactory
connect mpqcfactory MoleculeFactory molfactory MoleculeFactory

parameter mpqcfactory configure basis STO-3G
parameter mpqcfactory configure theory HF
parameter mpqcfactory configure molecule_filename %SCREF%/ccafe_h2o.xyz
parameter driver configure do_gradient false

go driver go

disconnect driver ModelFactory mpqcfactory ModelFactory
disconnect mpqcfactory MoleculeFactory molfactory MoleculeFactory

remove molfactory
remove mpqcfactory
remove driver

exit
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf631ppgsc2v.qci0000644001335200001440000000323010250460725023644 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31++G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Li 0 0  0.70
  H  0 0 -0.70

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf631ppgssc2v.in0000644001335200001440000000264010250460725023665 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Li     [     0.000000000000     0.000000000000     0.700000000000 ]
     H     [     0.000000000000     0.000000000000    -0.700000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf631ppgssc2v.out0000644001335200001440000002002410250460725024062 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n98
  Start Time: Sun Jan  9 18:47:54 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPgSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.74886
      Minimum orthogonalization residual = 0.295158
      docc = [ 2 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    1.1339512479

                       510 integrals
      iter     1 energy =   -7.8080178810 delta = 4.76115e-01
                       510 integrals
      iter     2 energy =   -7.8570354013 delta = 6.55902e-02
                       510 integrals
      iter     3 energy =   -7.8598570510 delta = 2.25871e-02
                       510 integrals
      iter     4 energy =   -7.8604845032 delta = 1.39619e-02
                       510 integrals
      iter     5 energy =   -7.8605385713 delta = 5.55944e-03
                       510 integrals
      iter     6 energy =   -7.8605386543 delta = 2.20505e-04
                       510 integrals
      iter     7 energy =   -7.8605386556 delta = 2.32220e-05

      HOMO is     2  A1 =  -0.301199
      LUMO is     3  A1 =   0.079500

      total scf energy =   -7.8605386556

      Projecting the guess density.

        The number of electrons in the guess density = 4
        Using symmetric orthogonalization.
        n(basis):            14     1     5     5
        Maximum orthogonalization residual = 5.16701
        Minimum orthogonalization residual = 0.00307511
        The number of electrons in the projected density = 3.98896

  docc = [ 2 0 0 0 ]
  nbasis = 25

  Molecular formula HLi

  MPQC options:
    matrixkit     = 
    filename      = basis1_lihscf631ppgssc2v
    restart_file  = basis1_lihscf631ppgssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 116109 bytes
  integral cache = 31878691 bytes
  nuclear repulsion energy =    1.1339512479

                 68050 integrals
  iter     1 energy =   -7.9610945315 delta = 1.23388e-01
                 68050 integrals
  iter     2 energy =   -7.9735289539 delta = 2.44178e-02
                 68050 integrals
  iter     3 energy =   -7.9741706703 delta = 9.92209e-03
                 68050 integrals
  iter     4 energy =   -7.9742155357 delta = 5.11696e-03
                 68050 integrals
  iter     5 energy =   -7.9742165105 delta = 8.14954e-04
                 68050 integrals
  iter     6 energy =   -7.9742165683 delta = 6.20016e-05
                 68050 integrals
  iter     7 energy =   -7.9742165824 delta = 1.75565e-05
                 68050 integrals
  iter     8 energy =   -7.9742165830 delta = 3.78712e-06
                 68050 integrals
  iter     9 energy =   -7.9742165830 delta = 4.39563e-07
                 68050 integrals
  iter    10 energy =   -7.9742165830 delta = 6.08040e-08
                 68050 integrals
  iter    11 energy =   -7.9742165830 delta = 1.98947e-08

  HOMO is     2  A1 =  -0.311335
  LUMO is     3  A1 =  -0.005348

  total scf energy =   -7.9742165830

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Li   0.0000000000   0.0000000000  -0.0437138051
       2   H   0.0000000000   0.0000000000   0.0437138051
Value of the MolecularEnergy:   -7.9742165830


  Gradient of the MolecularEnergy:
      1   -0.0437138051

  Function Parameters:
    value_accuracy    = 5.748674e-10 (1.000000e-08) (computed)
    gradient_accuracy = 5.748674e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HLi
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Li [    0.0000000000     0.0000000000     0.7000000000]
         2     H [    0.0000000000     0.0000000000    -0.7000000000]
      }
    )
    Atomic Masses:
        7.01600    1.00783

    Bonds:
      STRE       s1     1.40000    1    2         Li-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 25
    nshell = 9
    nprim  = 18
    name = "6-31++G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Li    0.849563  2.133093  0.016859  0.000485
      2    H   -0.849563  1.847086  0.002477

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 2
    docc = [ 2 0 0 0 ]

  The following keywords in "basis1_lihscf631ppgssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.27 0.27
  NAO:                        0.02 0.01
  calc:                       0.16 0.16
    compute gradient:         0.05 0.05
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.04 0.04
        contribution:         0.03 0.03
          start thread:       0.03 0.03
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.11 0.11
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   0.09 0.08
        accum:                0.00 0.00
        ao_gmat:              0.05 0.04
          start thread:       0.05 0.04
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.09 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:47:54 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscf631ppgssc2v.qci0000644001335200001440000000323110250460725024030 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31++G**
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Li 0 0  0.70
  H  0 0 -0.70

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscfccpv5zc2v.in0000644001335200001440000000263610250460725023516 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Li     [     0.000000000000     0.000000000000     0.700000000000 ]
     H     [     0.000000000000     0.000000000000    -0.700000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pV5Z"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscfccpv5zc2v.out0000644001335200001440000002026610250460725023716 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n82
  Start Time: Sun Jan  9 18:49:18 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pv5z.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.74886
      Minimum orthogonalization residual = 0.295158
      docc = [ 2 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    1.1339512479

                       510 integrals
      iter     1 energy =   -7.8080178810 delta = 4.76115e-01
                       510 integrals
      iter     2 energy =   -7.8570354013 delta = 6.55902e-02
                       510 integrals
      iter     3 energy =   -7.8598570510 delta = 2.25871e-02
                       510 integrals
      iter     4 energy =   -7.8604845032 delta = 1.39619e-02
                       510 integrals
      iter     5 energy =   -7.8605385713 delta = 5.55944e-03
                       510 integrals
      iter     6 energy =   -7.8605386543 delta = 2.20505e-04
                       510 integrals
      iter     7 energy =   -7.8605386556 delta = 2.32220e-05

      HOMO is     2  A1 =  -0.301199
      LUMO is     3  A1 =   0.079500

      total scf energy =   -7.8605386556

      Projecting the guess density.

        The number of electrons in the guess density = 4
        Using symmetric orthogonalization.
        n(basis):            56    20    35    35
        Maximum orthogonalization residual = 5.8827
        Minimum orthogonalization residual = 9.75919e-05
        The number of electrons in the projected density = 3.99894

  docc = [ 2 0 0 0 ]
  nbasis = 146

  Molecular formula HLi

  MPQC options:
    matrixkit     = 
    filename      = basis1_lihscfccpv5zc2v
    restart_file  = basis1_lihscfccpv5zc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 13064822 bytes
  integral cache = 18763482 bytes
  nuclear repulsion energy =    1.1339512479

              61777290 integrals
  iter     1 energy =   -7.9638188534 delta = 1.17732e-02
              61766355 integrals
  iter     2 energy =   -7.9799689795 delta = 8.15702e-03
              61769433 integrals
  iter     3 energy =   -7.9807323418 delta = 9.71374e-04
              61777290 integrals
  iter     4 energy =   -7.9807741515 delta = 1.77888e-04
              61762629 integrals
  iter     5 energy =   -7.9807790977 delta = 7.97283e-05
              61758012 integrals
  iter     6 energy =   -7.9807792531 delta = 1.84231e-05
              61777290 integrals
  iter     7 energy =   -7.9807792554 delta = 7.83839e-07
              61762485 integrals
  iter     8 energy =   -7.9807792557 delta = 2.05741e-07
              61740482 integrals
  iter     9 energy =   -7.9807792557 delta = 8.36351e-08
              61777290 integrals
  iter    10 energy =   -7.9807792557 delta = 1.26350e-08

  HOMO is     2  A1 =  -0.311801
  LUMO is     3  A1 =  -0.000982

  total scf energy =   -7.9807792557

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Li   0.0000000000   0.0000000000  -0.0381092762
       2   H   0.0000000000   0.0000000000   0.0381092762
Value of the MolecularEnergy:   -7.9807792557


  Gradient of the MolecularEnergy:
      1   -0.0381092762

  Function Parameters:
    value_accuracy    = 2.232977e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.232977e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HLi
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Li [    0.0000000000     0.0000000000     0.7000000000]
         2     H [    0.0000000000     0.0000000000    -0.7000000000]
      }
    )
    Atomic Masses:
        7.01600    1.00783

    Bonds:
      STRE       s1     1.40000    1    2         Li-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 146
    nshell = 35
    nprim  = 49
    name = "cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1   Li    0.852638  2.121109  0.021646  0.003639  0.000815  0.000153  0.000000
      2    H   -0.852638  1.845186  0.007424  0.000026  0.000002  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 2
    docc = [ 2 0 0 0 ]

  The following keywords in "basis1_lihscfccpv5zc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         270.38 270.43
  NAO:                          0.40   0.40
  calc:                       269.38 269.39
    compute gradient:          64.97  64.97
      nuc rep:                  0.00   0.00
      one electron gradient:    0.70   0.70
      overlap gradient:         0.23   0.23
      two electron gradient:   64.04  64.05
        contribution:          61.12  61.12
          start thread:        61.11  61.11
          stop thread:          0.00   0.00
        setup:                  2.92   2.93
    vector:                   204.41 204.41
      density:                  0.01   0.01
      evals:                    0.04   0.05
      extrap:                   0.06   0.05
      fock:                   204.01 204.01
        accum:                  0.00   0.00
        ao_gmat:              202.13 202.13
          start thread:       202.13 202.12
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.06   0.06
        setup:                  0.78   0.78
        sum:                    0.00   0.00
        symm:                   0.85   0.85
  input:                        0.60   0.64
    vector:                     0.02   0.02
      density:                  0.00   0.00
      evals:                    0.00   0.00
      extrap:                   0.00   0.00
      fock:                     0.02   0.01
        accum:                  0.00   0.00
        ao_gmat:                0.00   0.00
          start thread:         0.00   0.00
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.00   0.00
        setup:                  0.00   0.00
        sum:                    0.00   0.00
        symm:                   0.02   0.00

  End Time: Sun Jan  9 18:53:48 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscfccpv5zc2v.qci0000644001335200001440000000322710250460725023661 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
cc-pV5Z
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Li 0 0  0.70
  H  0 0 -0.70

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscfsto2gc2v.in0000644001335200001440000000263510250460725023341 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Li     [     0.000000000000     0.000000000000     0.700000000000 ]
     H     [     0.000000000000     0.000000000000    -0.700000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-2G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscfsto2gc2v.out0000644001335200001440000001716410250460725023545 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n95
  Start Time: Sun Jan  9 18:46:47 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-2g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.74886
      Minimum orthogonalization residual = 0.295158
      docc = [ 2 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    1.1339512479

                       510 integrals
      iter     1 energy =   -7.8080178810 delta = 4.76115e-01
                       510 integrals
      iter     2 energy =   -7.8570354013 delta = 6.55902e-02
                       510 integrals
      iter     3 energy =   -7.8598570510 delta = 2.25871e-02
                       510 integrals
      iter     4 energy =   -7.8604845032 delta = 1.39619e-02
                       510 integrals
      iter     5 energy =   -7.8605385713 delta = 5.55944e-03
                       510 integrals
      iter     6 energy =   -7.8605386543 delta = 2.20505e-04
                       510 integrals
      iter     7 energy =   -7.8605386556 delta = 2.32220e-05

      HOMO is     2  A1 =  -0.301199
      LUMO is     3  A1 =   0.079500

      total scf energy =   -7.8605386556

      Projecting the guess density.

        The number of electrons in the guess density = 4
        Using symmetric orthogonalization.
        n(basis):             4     0     1     1
        Maximum orthogonalization residual = 1.74817
        Minimum orthogonalization residual = 0.297785
        The number of electrons in the projected density = 3.98969

  docc = [ 2 0 0 0 ]
  nbasis = 6

  Molecular formula HLi

  MPQC options:
    matrixkit     = 
    filename      = basis1_lihscfsto2gc2v
    restart_file  = basis1_lihscfsto2gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 9878 bytes
  integral cache = 31989786 bytes
  nuclear repulsion energy =    1.1339512479

                   510 integrals
  iter     1 energy =   -7.6050595560 delta = 4.98336e-01
                   510 integrals
  iter     2 energy =   -7.6055209053 delta = 6.10472e-03
                   510 integrals
  iter     3 energy =   -7.6055508881 delta = 2.37422e-03
                   510 integrals
  iter     4 energy =   -7.6055571055 delta = 1.66111e-03
                   510 integrals
  iter     5 energy =   -7.6055572178 delta = 2.43864e-04
                   510 integrals
  iter     6 energy =   -7.6055572180 delta = 9.18875e-06
                   510 integrals
  iter     7 energy =   -7.6055572180 delta = 1.24853e-07

  HOMO is     2  A1 =  -0.290941
  LUMO is     3  A1 =   0.085917

  total scf energy =   -7.6055572180

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Li   0.0000000000   0.0000000000  -0.0373362555
       2   H   0.0000000000   0.0000000000   0.0373362555
Value of the MolecularEnergy:   -7.6055572180


  Gradient of the MolecularEnergy:
      1   -0.0373362555

  Function Parameters:
    value_accuracy    = 1.155117e-10 (1.000000e-08) (computed)
    gradient_accuracy = 1.155117e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HLi
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Li [    0.0000000000     0.0000000000     0.7000000000]
         2     H [    0.0000000000     0.0000000000    -0.7000000000]
      }
    )
    Atomic Masses:
        7.01600    1.00783

    Bonds:
      STRE       s1     1.40000    1    2         Li-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 6
    nshell = 3
    nprim  = 6
    name = "STO-2G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Li    0.480973  2.349341  0.169686
      2    H   -0.480973  1.480973

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 2
    docc = [ 2 0 0 0 ]

  The following keywords in "basis1_lihscfsto2gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.10 0.11
  NAO:                        0.00 0.00
  calc:                       0.03 0.02
    compute gradient:         0.01 0.00
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.00
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.07 0.08
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:47 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscfsto2gc2v.qci0000644001335200001440000000322610250460725023504 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
STO-2G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Li 0 0  0.70
  H  0 0 -0.70

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscfsto3gc2v.in0000644001335200001440000000263510250460725023342 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Li     [     0.000000000000     0.000000000000     0.700000000000 ]
     H     [     0.000000000000     0.000000000000    -0.700000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscfsto3gc2v.out0000644001335200001440000001575010250460725023545 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n113
  Start Time: Sun Jan  9 18:48:15 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.74886
      Minimum orthogonalization residual = 0.295158
      docc = [ 2 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):             4     0     1     1
  Maximum orthogonalization residual = 1.74886
  Minimum orthogonalization residual = 0.295158
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    1.1339512479

                       510 integrals
      iter     1 energy =   -7.8080178810 delta = 4.76115e-01
                       510 integrals
      iter     2 energy =   -7.8570354013 delta = 6.55902e-02
                       510 integrals
      iter     3 energy =   -7.8598570510 delta = 2.25871e-02
                       510 integrals
      iter     4 energy =   -7.8604845032 delta = 1.39619e-02
                       510 integrals
      iter     5 energy =   -7.8605385713 delta = 5.55944e-03
                       510 integrals
      iter     6 energy =   -7.8605386543 delta = 2.20505e-04
                       510 integrals
      iter     7 energy =   -7.8605386556 delta = 2.32220e-05

      HOMO is     2  A1 =  -0.301199
      LUMO is     3  A1 =   0.079500

      total scf energy =   -7.8605386556

  docc = [ 2 0 0 0 ]
  nbasis = 6

  Molecular formula HLi

  MPQC options:
    matrixkit     = 
    filename      = basis1_lihscfsto3gc2v
    restart_file  = basis1_lihscfsto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 12398 bytes
  integral cache = 31987266 bytes
  nuclear repulsion energy =    1.1339512479

                   510 integrals
  iter     1 energy =   -7.8605386556 delta = 4.97781e-01
                   510 integrals
  iter     2 energy =   -7.8605386556 delta = 8.96278e-09

  HOMO is     2  A1 =  -0.301199
  LUMO is     3  A1 =   0.079500

  total scf energy =   -7.8605386556

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Li   0.0000000000   0.0000000000  -0.0286913316
       2   H   0.0000000000   0.0000000000   0.0286913316
Value of the MolecularEnergy:   -7.8605386556


  Gradient of the MolecularEnergy:
      1   -0.0286913316

  Function Parameters:
    value_accuracy    = 2.764474e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.764474e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HLi
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Li [    0.0000000000     0.0000000000     0.7000000000]
         2     H [    0.0000000000     0.0000000000    -0.7000000000]
      }
    )
    Atomic Masses:
        7.01600    1.00783

    Bonds:
      STRE       s1     1.40000    1    2         Li-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 6
    nshell = 3
    nprim  = 9
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Li    0.481878  2.360618  0.157504
      2    H   -0.481878  1.481878

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 2
    docc = [ 2 0 0 0 ]

  The following keywords in "basis1_lihscfsto3gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.10 0.10
  NAO:                        0.01 0.00
  calc:                       0.02 0.02
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.00 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.07 0.08
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:48:15 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscfsto3gc2v.qci0000644001335200001440000000322610250460725023505 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
STO-3G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Li 0 0  0.70
  H  0 0 -0.70

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscfsto3gsc2v.in0000644001335200001440000000263610250460725023526 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Li     [     0.000000000000     0.000000000000     0.700000000000 ]
     H     [     0.000000000000     0.000000000000    -0.700000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscfsto3gsc2v.out0000644001335200001440000001575410250460725023734 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n81
  Start Time: Sun Jan  9 18:48:21 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-3gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.74886
      Minimum orthogonalization residual = 0.295158
      docc = [ 2 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):             4     0     1     1
  Maximum orthogonalization residual = 1.74886
  Minimum orthogonalization residual = 0.295158
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    1.1339512479

                       510 integrals
      iter     1 energy =   -7.8080178810 delta = 4.76115e-01
                       510 integrals
      iter     2 energy =   -7.8570354013 delta = 6.55902e-02
                       510 integrals
      iter     3 energy =   -7.8598570510 delta = 2.25871e-02
                       510 integrals
      iter     4 energy =   -7.8604845032 delta = 1.39619e-02
                       510 integrals
      iter     5 energy =   -7.8605385713 delta = 5.55944e-03
                       510 integrals
      iter     6 energy =   -7.8605386543 delta = 2.20505e-04
                       510 integrals
      iter     7 energy =   -7.8605386556 delta = 2.32220e-05

      HOMO is     2  A1 =  -0.301199
      LUMO is     3  A1 =   0.079500

      total scf energy =   -7.8605386556

  docc = [ 2 0 0 0 ]
  nbasis = 6

  Molecular formula HLi

  MPQC options:
    matrixkit     = 
    filename      = basis1_lihscfsto3gsc2v
    restart_file  = basis1_lihscfsto3gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 12398 bytes
  integral cache = 31987266 bytes
  nuclear repulsion energy =    1.1339512479

                   510 integrals
  iter     1 energy =   -7.8605386556 delta = 4.97781e-01
                   510 integrals
  iter     2 energy =   -7.8605386556 delta = 8.96278e-09

  HOMO is     2  A1 =  -0.301199
  LUMO is     3  A1 =   0.079500

  total scf energy =   -7.8605386556

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Li   0.0000000000   0.0000000000  -0.0286913316
       2   H   0.0000000000   0.0000000000   0.0286913316
Value of the MolecularEnergy:   -7.8605386556


  Gradient of the MolecularEnergy:
      1   -0.0286913316

  Function Parameters:
    value_accuracy    = 2.764474e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.764474e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HLi
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Li [    0.0000000000     0.0000000000     0.7000000000]
         2     H [    0.0000000000     0.0000000000    -0.7000000000]
      }
    )
    Atomic Masses:
        7.01600    1.00783

    Bonds:
      STRE       s1     1.40000    1    2         Li-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 6
    nshell = 3
    nprim  = 9
    name = "STO-3G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Li    0.481878  2.360618  0.157504
      2    H   -0.481878  1.481878

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 2
    docc = [ 2 0 0 0 ]

  The following keywords in "basis1_lihscfsto3gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.08 0.10
  NAO:                        0.01 0.00
  calc:                       0.01 0.02
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.00 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.06 0.08
    vector:                   0.01 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.00 0.00
          stop thread:        0.01 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:21 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscfsto3gsc2v.qci0000644001335200001440000000322710250460725023671 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
STO-3G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Li 0 0  0.70
  H  0 0 -0.70

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscfsto6gc2v.in0000644001335200001440000000263510250460725023345 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Li     [     0.000000000000     0.000000000000     0.700000000000 ]
     H     [     0.000000000000     0.000000000000    -0.700000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-6G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscfsto6gc2v.out0000644001335200001440000001716710250460725023554 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n101
  Start Time: Sun Jan  9 18:47:06 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-6g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.74886
      Minimum orthogonalization residual = 0.295158
      docc = [ 2 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    1.1339512479

                       510 integrals
      iter     1 energy =   -7.8080178810 delta = 4.76115e-01
                       510 integrals
      iter     2 energy =   -7.8570354013 delta = 6.55902e-02
                       510 integrals
      iter     3 energy =   -7.8598570510 delta = 2.25871e-02
                       510 integrals
      iter     4 energy =   -7.8604845032 delta = 1.39619e-02
                       510 integrals
      iter     5 energy =   -7.8605385713 delta = 5.55944e-03
                       510 integrals
      iter     6 energy =   -7.8605386543 delta = 2.20505e-04
                       510 integrals
      iter     7 energy =   -7.8605386556 delta = 2.32220e-05

      HOMO is     2  A1 =  -0.301199
      LUMO is     3  A1 =   0.079500

      total scf energy =   -7.8605386556

      Projecting the guess density.

        The number of electrons in the guess density = 4
        Using symmetric orthogonalization.
        n(basis):             4     0     1     1
        Maximum orthogonalization residual = 1.74899
        Minimum orthogonalization residual = 0.295287
        The number of electrons in the projected density = 3.99891

  docc = [ 2 0 0 0 ]
  nbasis = 6

  Molecular formula HLi

  MPQC options:
    matrixkit     = 
    filename      = basis1_lihscfsto6gc2v
    restart_file  = basis1_lihscfsto6gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 26006 bytes
  integral cache = 31973658 bytes
  nuclear repulsion energy =    1.1339512479

                   510 integrals
  iter     1 energy =   -7.9507645929 delta = 4.98094e-01
                   510 integrals
  iter     2 energy =   -7.9508337260 delta = 3.27181e-03
                   510 integrals
  iter     3 energy =   -7.9508353468 delta = 4.88938e-04
                   510 integrals
  iter     4 energy =   -7.9508355391 delta = 2.20459e-04
                   510 integrals
  iter     5 energy =   -7.9508355651 delta = 1.17765e-04
                   510 integrals
  iter     6 energy =   -7.9508355651 delta = 2.39500e-07
                   510 integrals
  iter     7 energy =   -7.9508355651 delta = 6.25688e-08

  HOMO is     2  A1 =  -0.301882
  LUMO is     3  A1 =   0.080127

  total scf energy =   -7.9508355651

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Li   0.0000000000   0.0000000000  -0.0276047860
       2   H   0.0000000000   0.0000000000   0.0276047860
Value of the MolecularEnergy:   -7.9508355651


  Gradient of the MolecularEnergy:
      1   -0.0276047860

  Function Parameters:
    value_accuracy    = 1.413197e-11 (1.000000e-08) (computed)
    gradient_accuracy = 1.413197e-09 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HLi
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Li [    0.0000000000     0.0000000000     0.7000000000]
         2     H [    0.0000000000     0.0000000000    -0.7000000000]
      }
    )
    Atomic Masses:
        7.01600    1.00783

    Bonds:
      STRE       s1     1.40000    1    2         Li-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 6
    nshell = 3
    nprim  = 18
    name = "STO-6G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Li    0.496758  2.346625  0.156617
      2    H   -0.496758  1.496758

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 2
    docc = [ 2 0 0 0 ]

  The following keywords in "basis1_lihscfsto6gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.22 0.24
  NAO:                        0.01 0.00
  calc:                       0.11 0.12
    compute gradient:         0.06 0.06
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.05 0.06
        contribution:         0.01 0.02
          start thread:       0.01 0.02
          stop thread:        0.00 0.00
        setup:                0.04 0.04
    vector:                   0.05 0.06
      density:                0.01 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.00
      fock:                   0.02 0.04
        accum:                0.00 0.00
        ao_gmat:              0.02 0.03
          start thread:       0.02 0.03
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.10 0.11
    vector:                   0.02 0.02
      density:                0.01 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:06 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_lihscfsto6gc2v.qci0000644001335200001440000000322610250460725023510 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
STO-6G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Li 0 0  0.70
  H  0 0 -0.70

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf321gd2h.in0000644001335200001440000000252410250460725022565 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ne     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf321gd2h.out0000644001335200001440000001421710250460725022770 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n111
  Start Time: Sun Jan  9 18:49:04 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/3-21g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             2     0     0     0     0     1     1     1
      Maximum orthogonalization residual = 1.24278
      Minimum orthogonalization residual = 0.757218
      docc = [ 2 0 0 0 0 1 1 1 ]
      nbasis = 5

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 9867 bytes
      integral cache = 31989893 bytes
      nuclear repulsion energy =    0.0000000000

                       357 integrals
      iter     1 energy = -126.6045249968 delta = 1.19163e+00
                       357 integrals
      iter     2 energy = -126.6045249968 delta = 1.62158e-16

      HOMO is     1 B1u =  -0.543053

      total scf energy = -126.6045249968

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):             3     0     0     0     0     2     2     2
        Maximum orthogonalization residual = 1.82543
        Minimum orthogonalization residual = 0.27203
        The number of electrons in the projected density = 9.91288

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 9

  Molecular formula Ne

  MPQC options:
    matrixkit     = 
    filename      = basis1_nescf321gd2h
    restart_file  = basis1_nescf321gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 9878 bytes
  integral cache = 31989402 bytes
  nuclear repulsion energy =    0.0000000000

                  2025 integrals
  iter     1 energy = -127.6682163281 delta = 4.83847e-01
                  2025 integrals
  iter     2 energy = -127.7862463689 delta = 7.52735e-02
                  2025 integrals
  iter     3 energy = -127.8036821020 delta = 2.28040e-02
                  2025 integrals
  iter     4 energy = -127.8038234987 delta = 1.99144e-03
                  2025 integrals
  iter     5 energy = -127.8038245282 delta = 1.83959e-04
                  2025 integrals
  iter     6 energy = -127.8038245282 delta = 3.73037e-07

  HOMO is     1 B1u =  -0.790342
  LUMO is     2 B1u =   2.687263

  total scf energy = -127.8038245282

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ne   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -127.8038245282


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 1.477696e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.477696e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ne
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ne [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       19.99244

  GaussianBasisSet:
    nbasis = 9
    nshell = 3
    nprim  = 6
    name = "3-21G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Ne   -0.000000  4.000000  6.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 2 0 0 0 0 1 1 1 ]

  The following keywords in "basis1_nescf321gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.12 0.13
  NAO:                        0.00 0.01
  calc:                       0.04 0.04
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.00
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.03 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01
  input:                      0.08 0.09
    vector:                   0.02 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:49:04 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf321gd2h.qci0000644001335200001440000000320210250460725022725 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
3-21G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Ne 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf321gsd2h.in0000644001335200001440000000252510250460725022751 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ne     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf321gsd2h.out0000644001335200001440000001422310250460725023150 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n84
  Start Time: Sun Jan  9 18:47:19 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/3-21gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             2     0     0     0     0     1     1     1
      Maximum orthogonalization residual = 1.24278
      Minimum orthogonalization residual = 0.757218
      docc = [ 2 0 0 0 0 1 1 1 ]
      nbasis = 5

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 9867 bytes
      integral cache = 31989893 bytes
      nuclear repulsion energy =    0.0000000000

                       357 integrals
      iter     1 energy = -126.6045249968 delta = 1.19163e+00
                       357 integrals
      iter     2 energy = -126.6045249968 delta = 1.62158e-16

      HOMO is     1 B1u =  -0.543053

      total scf energy = -126.6045249968

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):             3     0     0     0     0     2     2     2
        Maximum orthogonalization residual = 1.82543
        Minimum orthogonalization residual = 0.27203
        The number of electrons in the projected density = 9.91288

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 9

  Molecular formula Ne

  MPQC options:
    matrixkit     = 
    filename      = basis1_nescf321gsd2h
    restart_file  = basis1_nescf321gsd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 9878 bytes
  integral cache = 31989402 bytes
  nuclear repulsion energy =    0.0000000000

                  2025 integrals
  iter     1 energy = -127.6682163281 delta = 4.83847e-01
                  2025 integrals
  iter     2 energy = -127.7862463689 delta = 7.52735e-02
                  2025 integrals
  iter     3 energy = -127.8036821020 delta = 2.28040e-02
                  2025 integrals
  iter     4 energy = -127.8038234987 delta = 1.99144e-03
                  2025 integrals
  iter     5 energy = -127.8038245282 delta = 1.83959e-04
                  2025 integrals
  iter     6 energy = -127.8038245282 delta = 3.73037e-07

  HOMO is     1 B1u =  -0.790342
  LUMO is     2 B1u =   2.687263

  total scf energy = -127.8038245282

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ne   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -127.8038245282


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 1.477696e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.477696e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ne
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ne [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       19.99244

  GaussianBasisSet:
    nbasis = 9
    nshell = 3
    nprim  = 6
    name = "3-21G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Ne   -0.000000  4.000000  6.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 2 0 0 0 0 1 1 1 ]

  The following keywords in "basis1_nescf321gsd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.11 0.12
  NAO:                        0.00 0.01
  calc:                       0.04 0.04
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.00
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.07 0.08
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:47:19 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf321gsd2h.qci0000644001335200001440000000320310250460725023111 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
3-21G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Ne 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf321ppgd2h.in0000644001335200001440000000252610250460725023127 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ne     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21++G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf321ppgd2h.out0000644001335200001440000001452210250460725023327 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n110
  Start Time: Sun Jan  9 18:48:13 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/3-21PPg.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             2     0     0     0     0     1     1     1
      Maximum orthogonalization residual = 1.24278
      Minimum orthogonalization residual = 0.757218
      docc = [ 2 0 0 0 0 1 1 1 ]
      nbasis = 5

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 9867 bytes
      integral cache = 31989893 bytes
      nuclear repulsion energy =    0.0000000000

                       357 integrals
      iter     1 energy = -126.6045249968 delta = 1.19163e+00
                       357 integrals
      iter     2 energy = -126.6045249968 delta = 1.62158e-16

      HOMO is     1 B1u =  -0.543053

      total scf energy = -126.6045249968

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):             4     0     0     0     0     3     3     3
        Maximum orthogonalization residual = 2.20708
        Minimum orthogonalization residual = 0.15055
        The number of electrons in the projected density = 9.92326

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 13

  Molecular formula Ne

  MPQC options:
    matrixkit     = 
    filename      = basis1_nescf321ppgd2h
    restart_file  = basis1_nescf321ppgd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 10618 bytes
  integral cache = 31987926 bytes
  nuclear repulsion energy =    0.0000000000

                  6733 integrals
  iter     1 energy = -127.6465620435 delta = 3.49285e-01
                  6733 integrals
  iter     2 energy = -127.8230575486 delta = 5.68524e-02
                  6733 integrals
  iter     3 energy = -127.8493133469 delta = 1.66838e-02
                  6733 integrals
  iter     4 energy = -127.8498611542 delta = 3.25027e-03
                  6733 integrals
  iter     5 energy = -127.8499019408 delta = 6.93346e-04
                  6733 integrals
  iter     6 energy = -127.8499019489 delta = 1.08908e-05
                  6733 integrals
  iter     7 energy = -127.8499019490 delta = 1.73624e-06
                  6733 integrals
  iter     8 energy = -127.8499019490 delta = 1.20646e-07

  HOMO is     1 B3u =  -0.860244
  LUMO is     3  Ag =   0.326922

  total scf energy = -127.8499019490

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ne   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -127.8499019490


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 2.994706e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.994706e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ne
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ne [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       19.99244

  GaussianBasisSet:
    nbasis = 13
    nshell = 4
    nprim  = 7
    name = "3-21++G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Ne    0.000000  4.000000  6.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 2 0 0 0 0 1 1 1 ]

  The following keywords in "basis1_nescf321ppgd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.14 0.15
  NAO:                        0.01 0.01
  calc:                       0.05 0.06
    compute gradient:         0.00 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.05 0.05
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.01
      fock:                   0.03 0.03
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.02
  input:                      0.08 0.09
    vector:                   0.00 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:13 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf321ppgd2h.qci0000644001335200001440000000320410250460725023267 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
3-21++G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Ne 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf321ppgsd2h.in0000644001335200001440000000252710250460725023313 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ne     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21++G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf321ppgsd2h.out0000644001335200001440000001452710250460725023517 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n115
  Start Time: Sun Jan  9 18:47:10 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/3-21PPgS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             2     0     0     0     0     1     1     1
      Maximum orthogonalization residual = 1.24278
      Minimum orthogonalization residual = 0.757218
      docc = [ 2 0 0 0 0 1 1 1 ]
      nbasis = 5

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 9867 bytes
      integral cache = 31989893 bytes
      nuclear repulsion energy =    0.0000000000

                       357 integrals
      iter     1 energy = -126.6045249968 delta = 1.19163e+00
                       357 integrals
      iter     2 energy = -126.6045249968 delta = 1.62158e-16

      HOMO is     1 B1u =  -0.543053

      total scf energy = -126.6045249968

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):             4     0     0     0     0     3     3     3
        Maximum orthogonalization residual = 2.20708
        Minimum orthogonalization residual = 0.15055
        The number of electrons in the projected density = 9.92326

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 13

  Molecular formula Ne

  MPQC options:
    matrixkit     = 
    filename      = basis1_nescf321ppgsd2h
    restart_file  = basis1_nescf321ppgsd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 10618 bytes
  integral cache = 31987926 bytes
  nuclear repulsion energy =    0.0000000000

                  6733 integrals
  iter     1 energy = -127.6465620435 delta = 3.49285e-01
                  6733 integrals
  iter     2 energy = -127.8230575486 delta = 5.68524e-02
                  6733 integrals
  iter     3 energy = -127.8493133469 delta = 1.66838e-02
                  6733 integrals
  iter     4 energy = -127.8498611542 delta = 3.25027e-03
                  6733 integrals
  iter     5 energy = -127.8499019408 delta = 6.93346e-04
                  6733 integrals
  iter     6 energy = -127.8499019489 delta = 1.08908e-05
                  6733 integrals
  iter     7 energy = -127.8499019490 delta = 1.73624e-06
                  6733 integrals
  iter     8 energy = -127.8499019490 delta = 1.20646e-07

  HOMO is     1 B3u =  -0.860244
  LUMO is     3  Ag =   0.326922

  total scf energy = -127.8499019490

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ne   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -127.8499019490


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 2.994706e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.994706e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ne
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ne [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       19.99244

  GaussianBasisSet:
    nbasis = 13
    nshell = 4
    nprim  = 7
    name = "3-21++G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Ne    0.000000  4.000000  6.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 2 0 0 0 0 1 1 1 ]

  The following keywords in "basis1_nescf321ppgsd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.14 0.17
  NAO:                        0.01 0.01
  calc:                       0.06 0.06
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.05 0.05
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.01
      fock:                   0.03 0.03
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.02
  input:                      0.07 0.10
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:47:10 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf321ppgsd2h.qci0000644001335200001440000000320510250460725023453 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
3-21++G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Ne 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf431gd2h.in0000644001335200001440000000252410250460725022567 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ne     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "4-31G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf431gd2h.out0000644001335200001440000001435410250460725022774 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n112
  Start Time: Sun Jan  9 18:47:50 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/4-31g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             2     0     0     0     0     1     1     1
      Maximum orthogonalization residual = 1.24278
      Minimum orthogonalization residual = 0.757218
      docc = [ 2 0 0 0 0 1 1 1 ]
      nbasis = 5

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 9867 bytes
      integral cache = 31989893 bytes
      nuclear repulsion energy =    0.0000000000

                       357 integrals
      iter     1 energy = -126.6045249968 delta = 1.19163e+00
                       357 integrals
      iter     2 energy = -126.6045249968 delta = 1.62158e-16

      HOMO is     1 B1u =  -0.543053

      total scf energy = -126.6045249968

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):             3     0     0     0     0     2     2     2
        Maximum orthogonalization residual = 1.85196
        Minimum orthogonalization residual = 0.236748
        The number of electrons in the projected density = 9.91064

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 9

  Molecular formula Ne

  MPQC options:
    matrixkit     = 
    filename      = basis1_nescf431gd2h
    restart_file  = basis1_nescf431gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 11446 bytes
  integral cache = 31987834 bytes
  nuclear repulsion energy =    0.0000000000

                  2025 integrals
  iter     1 energy = -128.1341957680 delta = 4.90821e-01
                  2025 integrals
  iter     2 energy = -128.3146369462 delta = 1.17314e-01
                  2025 integrals
  iter     3 energy = -128.3560377049 delta = 3.82479e-02
                  2025 integrals
  iter     4 energy = -128.3562028286 delta = 2.71136e-03
                  2025 integrals
  iter     5 energy = -128.3562082728 delta = 5.21920e-04
                  2025 integrals
  iter     6 energy = -128.3562082729 delta = 1.73612e-06
                  2025 integrals
  iter     7 energy = -128.3562082729 delta = 2.21532e-08

  HOMO is     1 B1u =  -0.827613
  LUMO is     2 B1u =   1.838111

  total scf energy = -128.3562082729

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ne   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -128.3562082729


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 1.488161e-12 (1.000000e-08) (computed)
    gradient_accuracy = 1.488161e-10 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ne
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ne [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       19.99244

  GaussianBasisSet:
    nbasis = 9
    nshell = 3
    nprim  = 8
    name = "4-31G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Ne    0.000000  4.000000  6.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 2 0 0 0 0 1 1 1 ]

  The following keywords in "basis1_nescf431gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.12 0.13
  NAO:                        0.01 0.01
  calc:                       0.04 0.04
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.03 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.01
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.07 0.08
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:50 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf431gd2h.qci0000644001335200001440000000320210250460725022727 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
4-31G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Ne 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf6311gd2h.in0000644001335200001440000000252510250460725022653 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ne     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf6311gd2h.out0000644001335200001440000001436510250460725023061 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n106
  Start Time: Sun Jan  9 18:47:13 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/6-311g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             2     0     0     0     0     1     1     1
      Maximum orthogonalization residual = 1.24278
      Minimum orthogonalization residual = 0.757218
      docc = [ 2 0 0 0 0 1 1 1 ]
      nbasis = 5

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 9867 bytes
      integral cache = 31989893 bytes
      nuclear repulsion energy =    0.0000000000

                       357 integrals
      iter     1 energy = -126.6045249968 delta = 1.19163e+00
                       357 integrals
      iter     2 energy = -126.6045249968 delta = 1.62158e-16

      HOMO is     1 B1u =  -0.543053

      total scf energy = -126.6045249968

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):             4     0     0     0     0     3     3     3
        Maximum orthogonalization residual = 2.38743
        Minimum orthogonalization residual = 0.0861942
        The number of electrons in the projected density = 9.98236

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 13

  Molecular formula Ne

  MPQC options:
    matrixkit     = 
    filename      = basis1_nescf6311gd2h
    restart_file  = basis1_nescf6311gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 14650 bytes
  integral cache = 31983894 bytes
  nuclear repulsion energy =    0.0000000000

                  6733 integrals
  iter     1 energy = -127.8459277460 delta = 2.61737e-01
                  6733 integrals
  iter     2 energy = -128.5185955712 delta = 1.09018e-01
                  6733 integrals
  iter     3 energy = -128.5221742176 delta = 6.47692e-03
                  6733 integrals
  iter     4 energy = -128.5224786842 delta = 2.71956e-03
                  6733 integrals
  iter     5 energy = -128.5225529945 delta = 8.29709e-04
                  6733 integrals
  iter     6 energy = -128.5225530536 delta = 3.79168e-05
                  6733 integrals
  iter     7 energy = -128.5225530540 delta = 2.59988e-06

  HOMO is     1 B1u =  -0.841527
  LUMO is     2 B3u =   1.409686

  total scf energy = -128.5225530540

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ne   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -128.5225530540


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 3.278566e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.278566e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ne
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ne [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       19.99244

  GaussianBasisSet:
    nbasis = 13
    nshell = 4
    nprim  = 11
    name = "6-311G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Ne   -0.000000  4.000000  6.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 2 0 0 0 0 1 1 1 ]

  The following keywords in "basis1_nescf6311gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.13 0.16
  NAO:                        0.00 0.01
  calc:                       0.06 0.06
    compute gradient:         0.02 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.01
    vector:                   0.04 0.05
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.03 0.03
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01
  input:                      0.07 0.09
    vector:                   0.00 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:13 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf6311gd2h.qci0000644001335200001440000000320310250460725023013 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-311G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Ne 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf6311gsd2h.in0000644001335200001440000000252610250460725023037 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ne     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf6311gsd2h.out0000644001335200001440000001441710250460725023242 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n114
  Start Time: Sun Jan  9 18:47:16 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/6-311gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             2     0     0     0     0     1     1     1
      Maximum orthogonalization residual = 1.24278
      Minimum orthogonalization residual = 0.757218
      docc = [ 2 0 0 0 0 1 1 1 ]
      nbasis = 5

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 9867 bytes
      integral cache = 31989893 bytes
      nuclear repulsion energy =    0.0000000000

                       357 integrals
      iter     1 energy = -126.6045249968 delta = 1.19163e+00
                       357 integrals
      iter     2 energy = -126.6045249968 delta = 1.62158e-16

      HOMO is     1 B1u =  -0.543053

      total scf energy = -126.6045249968

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):             6     1     1     1     0     3     3     3
        Maximum orthogonalization residual = 2.38743
        Minimum orthogonalization residual = 0.0861942
        The number of electrons in the projected density = 9.98236

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 18

  Molecular formula Ne

  MPQC options:
    matrixkit     = 
    filename      = basis1_nescf6311gsd2h
    restart_file  = basis1_nescf6311gsd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 105967 bytes
  integral cache = 31891297 bytes
  nuclear repulsion energy =    0.0000000000

                 19268 integrals
  iter     1 energy = -127.8459277460 delta = 1.90936e-01
                 19268 integrals
  iter     2 energy = -128.5185955712 delta = 7.95280e-02
                 19268 integrals
  iter     3 energy = -128.5221742176 delta = 4.72489e-03
                 19268 integrals
  iter     4 energy = -128.5224786842 delta = 1.98390e-03
                 19268 integrals
  iter     5 energy = -128.5225529945 delta = 6.05269e-04
                 19268 integrals
  iter     6 energy = -128.5225530536 delta = 2.76601e-05
                 19268 integrals
  iter     7 energy = -128.5225530540 delta = 1.89660e-06

  HOMO is     1 B3u =  -0.841527
  LUMO is     2 B3u =   1.409686

  total scf energy = -128.5225530540

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ne   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -128.5225530540


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 2.391698e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.391698e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ne
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ne [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       19.99244

  GaussianBasisSet:
    nbasis = 18
    nshell = 5
    nprim  = 12
    name = "6-311G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Ne   -0.000000  4.000000  6.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 2 0 0 0 0 1 1 1 ]

  The following keywords in "basis1_nescf6311gsd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.18 0.22
  NAO:                        0.01 0.01
  calc:                       0.10 0.10
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.08 0.08
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.08 0.06
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.02
        sum:                  0.00 0.00
        symm:                 0.07 0.02
  input:                      0.07 0.11
    vector:                   0.00 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:16 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf6311gsd2h.qci0000644001335200001440000000320410250460725023177 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-311G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Ne 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf6311gssd2h.in0000644001335200001440000000252710250460725023223 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ne     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf6311gssd2h.out0000644001335200001440000001442410250460725023423 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n113
  Start Time: Sun Jan  9 18:48:19 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/6-311gSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             2     0     0     0     0     1     1     1
      Maximum orthogonalization residual = 1.24278
      Minimum orthogonalization residual = 0.757218
      docc = [ 2 0 0 0 0 1 1 1 ]
      nbasis = 5

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 9867 bytes
      integral cache = 31989893 bytes
      nuclear repulsion energy =    0.0000000000

                       357 integrals
      iter     1 energy = -126.6045249968 delta = 1.19163e+00
                       357 integrals
      iter     2 energy = -126.6045249968 delta = 1.62158e-16

      HOMO is     1 B1u =  -0.543053

      total scf energy = -126.6045249968

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):             6     1     1     1     0     3     3     3
        Maximum orthogonalization residual = 2.38743
        Minimum orthogonalization residual = 0.0861942
        The number of electrons in the projected density = 9.98236

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 18

  Molecular formula Ne

  MPQC options:
    matrixkit     = 
    filename      = basis1_nescf6311gssd2h
    restart_file  = basis1_nescf6311gssd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 105967 bytes
  integral cache = 31891297 bytes
  nuclear repulsion energy =    0.0000000000

                 19268 integrals
  iter     1 energy = -127.8459277460 delta = 1.90936e-01
                 19268 integrals
  iter     2 energy = -128.5185955712 delta = 7.95280e-02
                 19268 integrals
  iter     3 energy = -128.5221742176 delta = 4.72489e-03
                 19268 integrals
  iter     4 energy = -128.5224786842 delta = 1.98390e-03
                 19268 integrals
  iter     5 energy = -128.5225529945 delta = 6.05269e-04
                 19268 integrals
  iter     6 energy = -128.5225530536 delta = 2.76601e-05
                 19268 integrals
  iter     7 energy = -128.5225530540 delta = 1.89660e-06

  HOMO is     1 B3u =  -0.841527
  LUMO is     2 B3u =   1.409686

  total scf energy = -128.5225530540

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ne   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -128.5225530540


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 2.391698e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.391698e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ne
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ne [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       19.99244

  GaussianBasisSet:
    nbasis = 18
    nshell = 5
    nprim  = 12
    name = "6-311G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Ne   -0.000000  4.000000  6.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 2 0 0 0 0 1 1 1 ]

  The following keywords in "basis1_nescf6311gssd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.18 0.20
  NAO:                        0.01 0.01
  calc:                       0.10 0.10
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.08 0.08
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.08 0.06
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.02
        sum:                  0.00 0.00
        symm:                 0.07 0.02
  input:                      0.07 0.10
    vector:                   0.00 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:19 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf6311gssd2h.qci0000644001335200001440000000320510250460725023363 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-311G**
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Ne 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf6311ppgssd2h.in0000644001335200001440000000253110250460725023556 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ne     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf6311ppgssd2h.out0000644001335200001440000001443510250460725023765 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n95
  Start Time: Sun Jan  9 18:46:50 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/6-311PPgSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             2     0     0     0     0     1     1     1
      Maximum orthogonalization residual = 1.24278
      Minimum orthogonalization residual = 0.757218
      docc = [ 2 0 0 0 0 1 1 1 ]
      nbasis = 5

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 9867 bytes
      integral cache = 31989893 bytes
      nuclear repulsion energy =    0.0000000000

                       357 integrals
      iter     1 energy = -126.6045249968 delta = 1.19163e+00
                       357 integrals
      iter     2 energy = -126.6045249968 delta = 1.62158e-16

      HOMO is     1 B1u =  -0.543053

      total scf energy = -126.6045249968

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):             6     1     1     1     0     3     3     3
        Maximum orthogonalization residual = 2.38743
        Minimum orthogonalization residual = 0.0861942
        The number of electrons in the projected density = 9.98236

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 18

  Molecular formula Ne

  MPQC options:
    matrixkit     = 
    filename      = basis1_nescf6311ppgssd2h
    restart_file  = basis1_nescf6311ppgssd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 105967 bytes
  integral cache = 31891297 bytes
  nuclear repulsion energy =    0.0000000000

                 19268 integrals
  iter     1 energy = -127.8459277460 delta = 1.90936e-01
                 19268 integrals
  iter     2 energy = -128.5185955712 delta = 7.95280e-02
                 19268 integrals
  iter     3 energy = -128.5221742176 delta = 4.72489e-03
                 19268 integrals
  iter     4 energy = -128.5224786842 delta = 1.98390e-03
                 19268 integrals
  iter     5 energy = -128.5225529945 delta = 6.05269e-04
                 19268 integrals
  iter     6 energy = -128.5225530536 delta = 2.76601e-05
                 19268 integrals
  iter     7 energy = -128.5225530540 delta = 1.89660e-06

  HOMO is     1 B3u =  -0.841527
  LUMO is     2 B3u =   1.409686

  total scf energy = -128.5225530540

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ne   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -128.5225530540


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 2.391698e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.391698e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ne
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ne [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       19.99244

  GaussianBasisSet:
    nbasis = 18
    nshell = 5
    nprim  = 12
    name = "6-311++G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Ne   -0.000000  4.000000  6.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 2 0 0 0 0 1 1 1 ]

  The following keywords in "basis1_nescf6311ppgssd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.17 0.20
  NAO:                        0.01 0.01
  calc:                       0.10 0.10
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.08 0.08
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.08 0.06
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.02
        sum:                  0.00 0.00
        symm:                 0.07 0.02
  input:                      0.06 0.09
    vector:                   0.00 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:50 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf6311ppgssd2h.qci0000644001335200001440000000320710250460725023725 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-311++G**
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Ne 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf631gd2h.in0000644001335200001440000000252410250460725022571 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ne     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf631gd2h.out0000644001335200001440000001435310250460725022775 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n98
  Start Time: Sun Jan  9 18:47:57 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/6-31g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             2     0     0     0     0     1     1     1
      Maximum orthogonalization residual = 1.24278
      Minimum orthogonalization residual = 0.757218
      docc = [ 2 0 0 0 0 1 1 1 ]
      nbasis = 5

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 9867 bytes
      integral cache = 31989893 bytes
      nuclear repulsion energy =    0.0000000000

                       357 integrals
      iter     1 energy = -126.6045249968 delta = 1.19163e+00
                       357 integrals
      iter     2 energy = -126.6045249968 delta = 1.62158e-16

      HOMO is     1 B1u =  -0.543053

      total scf energy = -126.6045249968

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):             3     0     0     0     0     2     2     2
        Maximum orthogonalization residual = 1.86202
        Minimum orthogonalization residual = 0.236753
        The number of electrons in the projected density = 9.9113

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 9

  Molecular formula Ne

  MPQC options:
    matrixkit     = 
    filename      = basis1_nescf631gd2h
    restart_file  = basis1_nescf631gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 13462 bytes
  integral cache = 31985818 bytes
  nuclear repulsion energy =    0.0000000000

                  2025 integrals
  iter     1 energy = -128.2402111232 delta = 4.98767e-01
                  2025 integrals
  iter     2 energy = -128.4293097162 delta = 1.22600e-01
                  2025 integrals
  iter     3 energy = -128.4737168213 delta = 3.98206e-02
                  2025 integrals
  iter     4 energy = -128.4738707364 delta = 2.72536e-03
                  2025 integrals
  iter     5 energy = -128.4738768705 delta = 5.64944e-04
                  2025 integrals
  iter     6 energy = -128.4738768705 delta = 1.73551e-06
                  2025 integrals
  iter     7 energy = -128.4738768705 delta = 2.95697e-08

  HOMO is     1 B2u =  -0.830771
  LUMO is     2 B2u =   1.755799

  total scf energy = -128.4738768705

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ne   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -128.4738768705


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 2.417949e-12 (1.000000e-08) (computed)
    gradient_accuracy = 2.417949e-10 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ne
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ne [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       19.99244

  GaussianBasisSet:
    nbasis = 9
    nshell = 3
    nprim  = 10
    name = "6-31G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Ne   -0.000000  4.000000  6.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 2 0 0 0 0 1 1 1 ]

  The following keywords in "basis1_nescf631gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.13 0.16
  NAO:                        0.00 0.01
  calc:                       0.05 0.05
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.04 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.01
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.08 0.11
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:57 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf631gd2h.qci0000644001335200001440000000320210250460725022731 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Ne 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf631gsd2h.in0000644001335200001440000000252510250460725022755 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ne     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf631gsd2h.out0000644001335200001440000001441210250460725023154 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n81
  Start Time: Sun Jan  9 18:48:24 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             2     0     0     0     0     1     1     1
      Maximum orthogonalization residual = 1.24278
      Minimum orthogonalization residual = 0.757218
      docc = [ 2 0 0 0 0 1 1 1 ]
      nbasis = 5

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 9867 bytes
      integral cache = 31989893 bytes
      nuclear repulsion energy =    0.0000000000

                       357 integrals
      iter     1 energy = -126.6045249968 delta = 1.19163e+00
                       357 integrals
      iter     2 energy = -126.6045249968 delta = 1.62158e-16

      HOMO is     1 B1u =  -0.543053

      total scf energy = -126.6045249968

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):             6     1     1     1     0     2     2     2
        Maximum orthogonalization residual = 3.06719
        Minimum orthogonalization residual = 0.00343069
        The number of electrons in the projected density = 9.91666

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 15

  Molecular formula Ne

  MPQC options:
    matrixkit     = 
    filename      = basis1_nescf631gsd2h
    restart_file  = basis1_nescf631gsd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 104666 bytes
  integral cache = 31893414 bytes
  nuclear repulsion energy =    0.0000000000

                 12447 integrals
  iter     1 energy = -128.2164400964 delta = 3.22913e-01
                 12447 integrals
  iter     2 energy = -128.4326240172 delta = 1.47990e-01
                 12447 integrals
  iter     3 energy = -128.4665447246 delta = 2.97944e-02
                 12447 integrals
  iter     4 energy = -128.4743157994 delta = 1.06633e-02
                 12447 integrals
  iter     5 energy = -128.4744064225 delta = 9.95605e-04
                 12447 integrals
  iter     6 energy = -128.4744065196 delta = 5.06260e-05
                 12447 integrals
  iter     7 energy = -128.4744065197 delta = 1.22678e-06

  HOMO is     1 B3u =  -0.830228
  LUMO is     2 B2u =   1.756242

  total scf energy = -128.4744065197

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ne   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -128.4744065197


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 3.626719e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.626719e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ne
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ne [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       19.99244

  GaussianBasisSet:
    nbasis = 15
    nshell = 4
    nprim  = 11
    name = "6-31G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Ne   -0.000000  4.000000  6.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 2 0 0 0 0 1 1 1 ]

  The following keywords in "basis1_nescf631gsd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.17 0.19
  NAO:                        0.00 0.01
  calc:                       0.08 0.07
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.02 0.01
        contribution:         0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.06 0.06
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.05 0.04
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.03 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.09 0.11
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:48:24 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf631gsd2h.qci0000644001335200001440000000320310250460725023115 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Ne 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf631gssd2h.in0000644001335200001440000000252610250460725023141 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ne     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf631gssd2h.out0000644001335200001440000001442010250460725023336 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n116
  Start Time: Sun Jan  9 18:47:03 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/6-31gSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             2     0     0     0     0     1     1     1
      Maximum orthogonalization residual = 1.24278
      Minimum orthogonalization residual = 0.757218
      docc = [ 2 0 0 0 0 1 1 1 ]
      nbasis = 5

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 9867 bytes
      integral cache = 31989893 bytes
      nuclear repulsion energy =    0.0000000000

                       357 integrals
      iter     1 energy = -126.6045249968 delta = 1.19163e+00
                       357 integrals
      iter     2 energy = -126.6045249968 delta = 1.62158e-16

      HOMO is     1 B1u =  -0.543053

      total scf energy = -126.6045249968

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):             6     1     1     1     0     2     2     2
        Maximum orthogonalization residual = 3.06719
        Minimum orthogonalization residual = 0.00343069
        The number of electrons in the projected density = 9.91666

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 15

  Molecular formula Ne

  MPQC options:
    matrixkit     = 
    filename      = basis1_nescf631gssd2h
    restart_file  = basis1_nescf631gssd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 104666 bytes
  integral cache = 31893414 bytes
  nuclear repulsion energy =    0.0000000000

                 12447 integrals
  iter     1 energy = -128.2164400964 delta = 3.22913e-01
                 12447 integrals
  iter     2 energy = -128.4326240172 delta = 1.47990e-01
                 12447 integrals
  iter     3 energy = -128.4665447246 delta = 2.97944e-02
                 12447 integrals
  iter     4 energy = -128.4743157994 delta = 1.06633e-02
                 12447 integrals
  iter     5 energy = -128.4744064225 delta = 9.95605e-04
                 12447 integrals
  iter     6 energy = -128.4744065196 delta = 5.06260e-05
                 12447 integrals
  iter     7 energy = -128.4744065197 delta = 1.22678e-06

  HOMO is     1 B3u =  -0.830228
  LUMO is     2 B2u =   1.756242

  total scf energy = -128.4744065197

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ne   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -128.4744065197


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 3.626719e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.626719e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ne
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ne [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       19.99244

  GaussianBasisSet:
    nbasis = 15
    nshell = 4
    nprim  = 11
    name = "6-31G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Ne   -0.000000  4.000000  6.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 2 0 0 0 0 1 1 1 ]

  The following keywords in "basis1_nescf631gssd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.16 0.18
  NAO:                        0.01 0.01
  calc:                       0.07 0.07
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.05 0.06
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.01
      fock:                   0.03 0.04
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.08 0.10
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:03 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf631gssd2h.qci0000644001335200001440000000320410250460725023301 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31G**
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Ne 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf631ppgd2h.in0000644001335200001440000000252610250460725023133 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ne     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf631ppgd2h.out0000644001335200001440000001466010250460725023336 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n101
  Start Time: Sun Jan  9 18:47:09 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPg.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             2     0     0     0     0     1     1     1
      Maximum orthogonalization residual = 1.24278
      Minimum orthogonalization residual = 0.757218
      docc = [ 2 0 0 0 0 1 1 1 ]
      nbasis = 5

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 9867 bytes
      integral cache = 31989893 bytes
      nuclear repulsion energy =    0.0000000000

                       357 integrals
      iter     1 energy = -126.6045249968 delta = 1.19163e+00
                       357 integrals
      iter     2 energy = -126.6045249968 delta = 1.62158e-16

      HOMO is     1 B1u =  -0.543053

      total scf energy = -126.6045249968

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):             4     0     0     0     0     3     3     3
        Maximum orthogonalization residual = 2.34872
        Minimum orthogonalization residual = 0.0990929
        The number of electrons in the projected density = 9.93119

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 13

  Molecular formula Ne

  MPQC options:
    matrixkit     = 
    filename      = basis1_nescf631ppgd2h
    restart_file  = basis1_nescf631ppgd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 14650 bytes
  integral cache = 31983894 bytes
  nuclear repulsion energy =    0.0000000000

                  6733 integrals
  iter     1 energy = -128.2539457159 delta = 3.55731e-01
                  6733 integrals
  iter     2 energy = -128.4462543897 delta = 7.05312e-02
                  6733 integrals
  iter     3 energy = -128.4830139908 delta = 2.44657e-02
                  6733 integrals
  iter     4 energy = -128.4834978650 delta = 3.76904e-03
                  6733 integrals
  iter     5 energy = -128.4835497077 delta = 1.05952e-03
                  6733 integrals
  iter     6 energy = -128.4835497285 delta = 1.98779e-05
                  6733 integrals
  iter     7 energy = -128.4835497288 delta = 2.30555e-06
                  6733 integrals
  iter     8 energy = -128.4835497288 delta = 2.39182e-07
                  6733 integrals
  iter     9 energy = -128.4835497288 delta = 1.01520e-08

  HOMO is     1 B1u =  -0.853600
  LUMO is     3  Ag =   0.292838

  total scf energy = -128.4835497288

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ne   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -128.4835497288


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 3.237211e-10 (1.000000e-08) (computed)
    gradient_accuracy = 3.237211e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ne
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ne [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       19.99244

  GaussianBasisSet:
    nbasis = 13
    nshell = 4
    nprim  = 11
    name = "6-31++G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Ne   -0.000000  4.000000  6.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 2 0 0 0 0 1 1 1 ]

  The following keywords in "basis1_nescf631ppgd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.15 0.29
  NAO:                        0.01 0.01
  calc:                       0.07 0.07
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.06 0.06
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.01
      fock:                   0.04 0.04
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.02
        sum:                  0.00 0.00
        symm:                 0.01 0.02
  input:                      0.07 0.21
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:10 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf631ppgd2h.qci0000644001335200001440000000320410250460725023273 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31++G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Ne 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf631ppgsd2h.in0000644001335200001440000000252710250460725023317 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ne     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf631ppgsd2h.out0000644001335200001440000001471410250460725023521 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n111
  Start Time: Sun Jan  9 18:49:08 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPgS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             2     0     0     0     0     1     1     1
      Maximum orthogonalization residual = 1.24278
      Minimum orthogonalization residual = 0.757218
      docc = [ 2 0 0 0 0 1 1 1 ]
      nbasis = 5

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 9867 bytes
      integral cache = 31989893 bytes
      nuclear repulsion energy =    0.0000000000

                       357 integrals
      iter     1 energy = -126.6045249968 delta = 1.19163e+00
                       357 integrals
      iter     2 energy = -126.6045249968 delta = 1.62158e-16

      HOMO is     1 B1u =  -0.543053

      total scf energy = -126.6045249968

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):             7     1     1     1     0     3     3     3
        Maximum orthogonalization residual = 3.69484
        Minimum orthogonalization residual = 0.000985749
        The number of electrons in the projected density = 9.93269

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 19

  Molecular formula Ne

  MPQC options:
    matrixkit     = 
    filename      = basis1_nescf631ppgsd2h
    restart_file  = basis1_nescf631ppgsd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 105967 bytes
  integral cache = 31890993 bytes
  nuclear repulsion energy =    0.0000000000

                 27187 integrals
  iter     1 energy = -128.2363939551 delta = 2.52066e-01
                 27187 integrals
  iter     2 energy = -128.4469431385 delta = 1.01410e-01
                 27187 integrals
  iter     3 energy = -128.4751477898 delta = 2.18409e-02
                 27187 integrals
  iter     4 energy = -128.4837706165 delta = 7.78698e-03
                 27187 integrals
  iter     5 energy = -128.4839099265 delta = 9.09551e-04
                 27187 integrals
  iter     6 energy = -128.4839105917 delta = 8.65667e-05
                 27187 integrals
  iter     7 energy = -128.4839105921 delta = 1.81159e-06
                 27187 integrals
  iter     8 energy = -128.4839105921 delta = 2.18711e-07
                 27187 integrals
  iter     9 energy = -128.4839105921 delta = 1.72371e-08

  HOMO is     1 B3u =  -0.853763
  LUMO is     3  Ag =   0.291872

  total scf energy = -128.4839105921

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ne   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -128.4839105921


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 3.292946e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.292946e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ne
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ne [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       19.99244

  GaussianBasisSet:
    nbasis = 19
    nshell = 5
    nprim  = 12
    name = "6-31++G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Ne   -0.000000  4.000000  6.000000 -0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 2 0 0 0 0 1 1 1 ]

  The following keywords in "basis1_nescf631ppgsd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.20 0.22
  NAO:                        0.01 0.01
  calc:                       0.12 0.12
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.10 0.10
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.07 0.01
      fock:                   0.03 0.07
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.03
  input:                      0.07 0.09
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:49:08 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf631ppgsd2h.qci0000644001335200001440000000320510250460725023457 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31++G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Ne 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf631ppgssd2h.in0000644001335200001440000000253010250460725023474 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ne     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf631ppgssd2h.out0000644001335200001440000001472010250460725023701 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n84
  Start Time: Sun Jan  9 18:47:23 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPgSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             2     0     0     0     0     1     1     1
      Maximum orthogonalization residual = 1.24278
      Minimum orthogonalization residual = 0.757218
      docc = [ 2 0 0 0 0 1 1 1 ]
      nbasis = 5

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 9867 bytes
      integral cache = 31989893 bytes
      nuclear repulsion energy =    0.0000000000

                       357 integrals
      iter     1 energy = -126.6045249968 delta = 1.19163e+00
                       357 integrals
      iter     2 energy = -126.6045249968 delta = 1.62158e-16

      HOMO is     1 B1u =  -0.543053

      total scf energy = -126.6045249968

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):             7     1     1     1     0     3     3     3
        Maximum orthogonalization residual = 3.69484
        Minimum orthogonalization residual = 0.000985749
        The number of electrons in the projected density = 9.93269

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 19

  Molecular formula Ne

  MPQC options:
    matrixkit     = 
    filename      = basis1_nescf631ppgssd2h
    restart_file  = basis1_nescf631ppgssd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 105967 bytes
  integral cache = 31890993 bytes
  nuclear repulsion energy =    0.0000000000

                 27187 integrals
  iter     1 energy = -128.2363939551 delta = 2.52066e-01
                 27187 integrals
  iter     2 energy = -128.4469431385 delta = 1.01410e-01
                 27187 integrals
  iter     3 energy = -128.4751477898 delta = 2.18409e-02
                 27187 integrals
  iter     4 energy = -128.4837706165 delta = 7.78698e-03
                 27187 integrals
  iter     5 energy = -128.4839099265 delta = 9.09551e-04
                 27187 integrals
  iter     6 energy = -128.4839105917 delta = 8.65667e-05
                 27187 integrals
  iter     7 energy = -128.4839105921 delta = 1.81159e-06
                 27187 integrals
  iter     8 energy = -128.4839105921 delta = 2.18711e-07
                 27187 integrals
  iter     9 energy = -128.4839105921 delta = 1.72371e-08

  HOMO is     1 B3u =  -0.853763
  LUMO is     3  Ag =   0.291872

  total scf energy = -128.4839105921

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ne   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -128.4839105921


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 3.292946e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.292946e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ne
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ne [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       19.99244

  GaussianBasisSet:
    nbasis = 19
    nshell = 5
    nprim  = 12
    name = "6-31++G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Ne   -0.000000  4.000000  6.000000 -0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 2 0 0 0 0 1 1 1 ]

  The following keywords in "basis1_nescf631ppgssd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.20 0.22
  NAO:                        0.01 0.01
  calc:                       0.11 0.11
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.09 0.09
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.06 0.06
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.02
        sum:                  0.00 0.00
        symm:                 0.03 0.03
  input:                      0.08 0.10
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:47:23 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescf631ppgssd2h.qci0000644001335200001440000000320610250460725023643 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31++G**
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Ne 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfaugccpcvqzd2h.in0000644001335200001440000000253310250460726024260 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ne     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pCVQZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfaugccpcvqzd2h.out0000644001335200001440000001465510250460726024471 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n112
  Start Time: Sun Jan  9 18:47:54 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pcvqz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             2     0     0     0     0     1     1     1
      Maximum orthogonalization residual = 1.24278
      Minimum orthogonalization residual = 0.757218
      docc = [ 2 0 0 0 0 1 1 1 ]
      nbasis = 5

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 9867 bytes
      integral cache = 31989893 bytes
      nuclear repulsion energy =    0.0000000000

                       357 integrals
      iter     1 energy = -126.6045249968 delta = 1.19163e+00
                       357 integrals
      iter     2 energy = -126.6045249968 delta = 1.62158e-16

      HOMO is     1 B1u =  -0.543053

      total scf energy = -126.6045249968

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            27    10    10    10     4    16    16    16
        Maximum orthogonalization residual = 4.7945
        Minimum orthogonalization residual = 0.000122696
        The number of electrons in the projected density = 9.99636

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 109

  Molecular formula Ne

  MPQC options:
    matrixkit     = 
    filename      = basis1_nescfaugccpcvqzd2h
    restart_file  = basis1_nescfaugccpcvqzd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3459054 bytes
  integral cache = 28445026 bytes
  nuclear repulsion energy =    0.0000000000

               4343261 integrals
  iter     1 energy = -127.5297543835 delta = 3.01526e-02
               4192935 integrals
  iter     2 energy = -128.5391186675 delta = 2.25375e-02
               4390714 integrals
  iter     3 energy = -128.5436780321 delta = 1.13032e-03
               4086852 integrals
  iter     4 energy = -128.5438267185 delta = 1.83107e-04
               4545588 integrals
  iter     5 energy = -128.5438501451 delta = 6.16439e-05
               4131681 integrals
  iter     6 energy = -128.5438529211 delta = 1.29903e-05
               4660932 integrals
  iter     7 energy = -128.5438529293 delta = 1.75562e-06
               3965174 integrals
  iter     8 energy = -128.5438529294 delta = 2.34498e-07

  HOMO is     1 B2u =  -0.850663
  LUMO is     2 B3u =   0.206397

  total scf energy = -128.5438529294

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ne   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -128.5438529294


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 8.980196e-09 (1.000000e-08) (computed)
    gradient_accuracy = 8.980196e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ne
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ne [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       19.99244

  GaussianBasisSet:
    nbasis = 109
    nshell = 28
    nprim  = 38
    name = "aug-cc-pCVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1   Ne   -0.000000  4.000000  6.000000  0.000000  0.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 2 0 0 0 0 1 1 1 ]

  The following keywords in "basis1_nescfaugccpcvqzd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         9.00 9.06
  NAO:                        0.29 0.30
  calc:                       8.28 8.28
    compute gradient:         1.18 1.18
      nuc rep:                0.00 0.00
      one electron gradient:  0.09 0.10
      overlap gradient:       0.10 0.10
      two electron gradient:  0.99 0.98
        contribution:         0.05 0.05
          start thread:       0.04 0.04
          stop thread:        0.00 0.00
        setup:                0.94 0.93
    vector:                   7.10 7.10
      density:                0.00 0.01
      evals:                  0.03 0.01
      extrap:                 0.03 0.02
      fock:                   6.95 6.97
        accum:                0.00 0.00
        ao_gmat:              5.46 5.48
          start thread:       5.46 5.47
          stop thread:        0.00 0.00
        init pmax:            0.01 0.00
        local data:           0.01 0.03
        setup:                0.67 0.67
        sum:                  0.00 0.00
        symm:                 0.72 0.70
  input:                      0.43 0.49
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:03 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfaugccpcvqzd2h.qci0000644001335200001440000000321110250460726024420 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
aug-cc-pCVQZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Ne 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfaugccpcvtzd2h.in0000644001335200001440000000253310250460726024263 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ne     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pCVTZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfaugccpcvtzd2h.out0000644001335200001440000001462510250460726024471 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n110
  Start Time: Sun Jan  9 18:48:16 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pcvtz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             2     0     0     0     0     1     1     1
      Maximum orthogonalization residual = 1.24278
      Minimum orthogonalization residual = 0.757218
      docc = [ 2 0 0 0 0 1 1 1 ]
      nbasis = 5

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 9867 bytes
      integral cache = 31989893 bytes
      nuclear repulsion energy =    0.0000000000

                       357 integrals
      iter     1 energy = -126.6045249968 delta = 1.19163e+00
                       357 integrals
      iter     2 energy = -126.6045249968 delta = 1.62158e-16

      HOMO is     1 B1u =  -0.543053

      total scf energy = -126.6045249968

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            15     4     4     4     2    10    10    10
        Maximum orthogonalization residual = 3.35929
        Minimum orthogonalization residual = 0.0100171
        The number of electrons in the projected density = 9.99336

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 59

  Molecular formula Ne

  MPQC options:
    matrixkit     = 
    filename      = basis1_nescfaugccpcvtzd2h
    restart_file  = basis1_nescfaugccpcvtzd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 728931 bytes
  integral cache = 31242749 bytes
  nuclear repulsion energy =    0.0000000000

                628746 integrals
  iter     1 energy = -127.7030870417 delta = 6.64348e-02
                615047 integrals
  iter     2 energy = -128.5285100363 delta = 2.05849e-02
                659965 integrals
  iter     3 energy = -128.5332076381 delta = 1.68965e-03
                599707 integrals
  iter     4 energy = -128.5333517230 delta = 3.40619e-04
                689653 integrals
  iter     5 energy = -128.5333898967 delta = 1.07056e-04
                596083 integrals
  iter     6 energy = -128.5333904356 delta = 2.61814e-05
                711845 integrals
  iter     7 energy = -128.5333904405 delta = 2.71774e-06
                718710 integrals
  iter     8 energy = -128.5333904405 delta = 1.12946e-07

  HOMO is     1 B2u =  -0.851228
  LUMO is     3  Ag =   0.237932

  total scf energy = -128.5333904405

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ne   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -128.5333904405


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 6.107739e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.107739e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ne
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ne [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       19.99244

  GaussianBasisSet:
    nbasis = 59
    nshell = 18
    nprim  = 27
    name = "aug-cc-pCVTZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1   Ne   -0.000000  4.000000  6.000000  0.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 2 0 0 0 0 1 1 1 ]

  The following keywords in "basis1_nescfaugccpcvtzd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         1.26 1.29
  NAO:                        0.08 0.07
  calc:                       1.04 1.04
    compute gradient:         0.18 0.18
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.02
      overlap gradient:       0.02 0.02
      two electron gradient:  0.13 0.14
        contribution:         0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        setup:                0.13 0.13
    vector:                   0.86 0.86
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.81 0.81
        accum:                0.00 0.00
        ao_gmat:              0.51 0.51
          start thread:       0.51 0.51
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.01
        setup:                0.13 0.14
        sum:                  0.00 0.00
        symm:                 0.14 0.15
  input:                      0.14 0.18
    vector:                   0.00 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:18 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfaugccpcvtzd2h.qci0000644001335200001440000000321110250460726024423 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
aug-cc-pCVTZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Ne 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfaugccpv5zd2h.in0000644001335200001440000000253210250460726024020 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ne     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pV5Z"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfaugccpv5zd2h.out0000644001335200001440000001515310250460726024224 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n99
  Start Time: Sun Jan  9 18:47:19 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pv5z.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             2     0     0     0     0     1     1     1
      Maximum orthogonalization residual = 1.24278
      Minimum orthogonalization residual = 0.757218
      docc = [ 2 0 0 0 0 1 1 1 ]
      nbasis = 5

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 9867 bytes
      integral cache = 31989893 bytes
      nuclear repulsion energy =    0.0000000000

                       357 integrals
      iter     1 energy = -126.6045249968 delta = 1.19163e+00
                       357 integrals
      iter     2 energy = -126.6045249968 delta = 1.62158e-16

      HOMO is     1 B1u =  -0.543053

      total scf energy = -126.6045249968

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            26    11    11    11     8    20    20    20
        Maximum orthogonalization residual = 3.91927
        Minimum orthogonalization residual = 0.00164994
        The number of electrons in the projected density = 9.99685

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 127

  Molecular formula Ne

  MPQC options:
    matrixkit     = 
    filename      = basis1_nescfaugccpv5zd2h
    restart_file  = basis1_nescfaugccpv5zd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 13010879 bytes
  integral cache = 18859073 bytes
  nuclear repulsion energy =    0.0000000000

               3695343 integrals
  iter     1 energy = -127.8540881907 delta = 2.70248e-02
               4093342 integrals
  iter     2 energy = -128.5420501587 delta = 7.70019e-03
               4066589 integrals
  iter     3 energy = -128.5466020282 delta = 8.78407e-04
               4125112 integrals
  iter     4 energy = -128.5467611018 delta = 1.85347e-04
               4114493 integrals
  iter     5 energy = -128.5467827242 delta = 4.69556e-05
               4125112 integrals
  iter     6 energy = -128.5467855341 delta = 9.48668e-06
               4121049 integrals
  iter     7 energy = -128.5467855452 delta = 1.34301e-06
               4125112 integrals
  iter     8 energy = -128.5467855452 delta = 5.76108e-08
               4120971 integrals
  iter     9 energy = -128.5467855452 delta = 1.07167e-08

  HOMO is     1 B1u =  -0.850430
  LUMO is     2 B2u =   0.156271

  total scf energy = -128.5467855452

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ne   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -128.5467855452


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 2.397839e-10 (1.000000e-08) (computed)
    gradient_accuracy = 2.397839e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ne
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ne [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       19.99244

  GaussianBasisSet:
    nbasis = 127
    nshell = 26
    nprim  = 38
    name = "aug-cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1   Ne   -0.000000  4.000000  6.000000  0.000000  0.000000  0.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 2 0 0 0 0 1 1 1 ]

  The following keywords in "basis1_nescfaugccpv5zd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                                CPU  Wall
mpqc:                         25.28 25.31
  NAO:                         1.14  1.14
  calc:                       22.21 22.24
    compute gradient:          5.17  5.17
      nuc rep:                 0.00  0.00
      one electron gradient:   0.50  0.50
      overlap gradient:        0.51  0.50
      two electron gradient:   4.16  4.16
        contribution:          0.04  0.04
          start thread:        0.03  0.03
          stop thread:         0.00  0.00
        setup:                 4.12  4.12
    vector:                   17.04 17.07
      density:                 0.01  0.01
      evals:                   0.03  0.02
      extrap:                  0.02  0.02
      fock:                   16.57 16.59
        accum:                 0.00  0.00
        ao_gmat:               7.85  7.87
          start thread:        7.85  7.86
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.05  0.04
        setup:                 4.05  4.07
        sum:                   0.00  0.00
        symm:                  4.09  4.08
  input:                       1.93  1.93
    vector:                    0.01  0.01
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.00
      fock:                    0.01  0.00
        accum:                 0.00  0.00
        ao_gmat:               0.01  0.00
          start thread:        0.01  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.00  0.00

  End Time: Sun Jan  9 18:47:44 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfaugccpv5zd2h.qci0000644001335200001440000000321010250460726024160 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
aug-cc-pV5Z
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Ne 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfaugccpvdzd2h.in0000644001335200001440000000253210250460726024077 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ne     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfaugccpvdzd2h.out0000644001335200001440000001457310250460726024310 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n108
  Start Time: Sun Jan  9 18:47:20 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             2     0     0     0     0     1     1     1
      Maximum orthogonalization residual = 1.24278
      Minimum orthogonalization residual = 0.757218
      docc = [ 2 0 0 0 0 1 1 1 ]
      nbasis = 5

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 9867 bytes
      integral cache = 31989893 bytes
      nuclear repulsion energy =    0.0000000000

                       357 integrals
      iter     1 energy = -126.6045249968 delta = 1.19163e+00
                       357 integrals
      iter     2 energy = -126.6045249968 delta = 1.62158e-16

      HOMO is     1 B1u =  -0.543053

      total scf energy = -126.6045249968

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):             8     2     2     2     0     3     3     3
        Maximum orthogonalization residual = 2.19641
        Minimum orthogonalization residual = 0.0986169
        The number of electrons in the projected density = 9.92733

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 23

  Molecular formula Ne

  MPQC options:
    matrixkit     = 
    filename      = basis1_nescfaugccpvdzd2h
    restart_file  = basis1_nescfaugccpvdzd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 114132 bytes
  integral cache = 31881452 bytes
  nuclear repulsion energy =    0.0000000000

                 28713 integrals
  iter     1 energy = -128.2538658159 delta = 1.98262e-01
                 29118 integrals
  iter     2 energy = -128.4549570881 delta = 4.33474e-02
                 28983 integrals
  iter     3 energy = -128.4956595675 delta = 1.53913e-02
                 29118 integrals
  iter     4 energy = -128.4963062197 delta = 2.08907e-03
                 29118 integrals
  iter     5 energy = -128.4963496851 delta = 5.34024e-04
                 29118 integrals
  iter     6 energy = -128.4963497300 delta = 1.72938e-05
                 29118 integrals
  iter     7 energy = -128.4963497305 delta = 1.96536e-06
                 29118 integrals
  iter     8 energy = -128.4963497305 delta = 4.90936e-08

  HOMO is     1 B1u =  -0.853040
  LUMO is     3  Ag =   0.287355

  total scf energy = -128.4963497305

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ne   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -128.4963497305


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 6.254169e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.254169e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ne
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ne [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       19.99244

  GaussianBasisSet:
    nbasis = 23
    nshell = 8
    nprim  = 17
    name = "aug-cc-pVDZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Ne    0.000000  4.000000  6.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 2 0 0 0 0 1 1 1 ]

  The following keywords in "basis1_nescfaugccpvdzd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.30 0.32
  NAO:                        0.01 0.02
  calc:                       0.19 0.19
    compute gradient:         0.04 0.04
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.01
      two electron gradient:  0.03 0.03
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.03 0.03
    vector:                   0.15 0.15
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   0.13 0.12
        accum:                0.01 0.00
        ao_gmat:              0.03 0.05
          start thread:       0.03 0.05
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.06 0.03
        sum:                  0.00 0.00
        symm:                 0.03 0.03
  input:                      0.10 0.11
    vector:                   0.00 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:20 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfaugccpvdzd2h.qci0000644001335200001440000000321010250460726024237 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
aug-cc-pVDZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Ne 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfaugccpvqzd2h.in0000644001335200001440000000253210250460726024114 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ne     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pVQZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfaugccpvqzd2h.out0000644001335200001440000001464410250460726024324 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n115
  Start Time: Sun Jan  9 18:47:13 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvqz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             2     0     0     0     0     1     1     1
      Maximum orthogonalization residual = 1.24278
      Minimum orthogonalization residual = 0.757218
      docc = [ 2 0 0 0 0 1 1 1 ]
      nbasis = 5

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 9867 bytes
      integral cache = 31989893 bytes
      nuclear repulsion energy =    0.0000000000

                       357 integrals
      iter     1 energy = -126.6045249968 delta = 1.19163e+00
                       357 integrals
      iter     2 energy = -126.6045249968 delta = 1.62158e-16

      HOMO is     1 B1u =  -0.543053

      total scf energy = -126.6045249968

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            20     8     8     8     3    11    11    11
        Maximum orthogonalization residual = 3.33586
        Minimum orthogonalization residual = 0.003251
        The number of electrons in the projected density = 9.99538

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 80

  Molecular formula Ne

  MPQC options:
    matrixkit     = 
    filename      = basis1_nescfaugccpvqzd2h
    restart_file  = basis1_nescfaugccpvqzd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3424998 bytes
  integral cache = 28523162 bytes
  nuclear repulsion energy =    0.0000000000

               1090360 integrals
  iter     1 energy = -127.8293942152 delta = 4.74279e-02
               1101322 integrals
  iter     2 energy = -128.5391263199 delta = 1.30759e-02
               1107820 integrals
  iter     3 energy = -128.5435382877 delta = 1.27886e-03
               1107820 integrals
  iter     4 energy = -128.5437180152 delta = 3.12176e-04
               1107820 integrals
  iter     5 energy = -128.5437552244 delta = 6.52677e-05
               1107820 integrals
  iter     6 energy = -128.5437559312 delta = 1.89755e-05
               1107820 integrals
  iter     7 energy = -128.5437559372 delta = 2.10944e-06
               1107820 integrals
  iter     8 energy = -128.5437559373 delta = 9.42513e-08

  HOMO is     1 B2u =  -0.850654
  LUMO is     2 B2u =   0.206503

  total scf energy = -128.5437559373

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ne   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -128.5437559373


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 4.839807e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.839807e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ne
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ne [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       19.99244

  GaussianBasisSet:
    nbasis = 80
    nshell = 19
    nprim  = 29
    name = "aug-cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1   Ne    0.000000  4.000000  6.000000  0.000000  0.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 2 0 0 0 0 1 1 1 ]

  The following keywords in "basis1_nescfaugccpvqzd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         3.87 3.91
  NAO:                        0.22 0.22
  calc:                       3.25 3.26
    compute gradient:         0.88 0.88
      nuc rep:                0.00 0.00
      one electron gradient:  0.09 0.09
      overlap gradient:       0.08 0.09
      two electron gradient:  0.71 0.71
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.70 0.70
    vector:                   2.37 2.38
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.02 0.01
      fock:                   2.27 2.27
        accum:                0.00 0.00
        ao_gmat:              0.98 0.97
          start thread:       0.98 0.97
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.02 0.02
        setup:                0.57 0.60
        sum:                  0.00 0.00
        symm:                 0.62 0.62
  input:                      0.40 0.43
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:17 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfaugccpvqzd2h.qci0000644001335200001440000000321010250460726024254 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
aug-cc-pVQZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Ne 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfaugccpvtzd2h.in0000644001335200001440000000253210250460726024117 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ne     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pVTZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfaugccpvtzd2h.out0000644001335200001440000001461710250460726024327 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n117
  Start Time: Sun Jan  9 18:49:14 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvtz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             2     0     0     0     0     1     1     1
      Maximum orthogonalization residual = 1.24278
      Minimum orthogonalization residual = 0.757218
      docc = [ 2 0 0 0 0 1 1 1 ]
      nbasis = 5

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 9867 bytes
      integral cache = 31989893 bytes
      nuclear repulsion energy =    0.0000000000

                       357 integrals
      iter     1 energy = -126.6045249968 delta = 1.19163e+00
                       357 integrals
      iter     2 energy = -126.6045249968 delta = 1.62158e-16

      HOMO is     1 B1u =  -0.543053

      total scf energy = -126.6045249968

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            11     3     3     3     2     8     8     8
        Maximum orthogonalization residual = 2.65098
        Minimum orthogonalization residual = 0.0287141
        The number of electrons in the projected density = 9.9875

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 46

  Molecular formula Ne

  MPQC options:
    matrixkit     = 
    filename      = basis1_nescfaugccpvtzd2h
    restart_file  = basis1_nescfaugccpvtzd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 715091 bytes
  integral cache = 31267613 bytes
  nuclear repulsion energy =    0.0000000000

                218786 integrals
  iter     1 energy = -128.0688783385 delta = 8.85643e-02
                221720 integrals
  iter     2 energy = -128.5280724834 delta = 2.85660e-02
                224690 integrals
  iter     3 energy = -128.5330723460 delta = 2.52400e-03
                224690 integrals
  iter     4 energy = -128.5332103193 delta = 4.19771e-04
                224690 integrals
  iter     5 energy = -128.5332725092 delta = 1.76753e-04
                224690 integrals
  iter     6 energy = -128.5332728151 delta = 2.47031e-05
                224690 integrals
  iter     7 energy = -128.5332728252 delta = 3.40328e-06
                224690 integrals
  iter     8 energy = -128.5332728252 delta = 5.86248e-08

  HOMO is     1 B3u =  -0.851213
  LUMO is     2 B3u =   0.240809

  total scf energy = -128.5332728252

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ne   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -128.5332728252


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 4.622812e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.622812e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ne
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ne [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       19.99244

  GaussianBasisSet:
    nbasis = 46
    nshell = 13
    nprim  = 22
    name = "aug-cc-pVTZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1   Ne    0.000000  4.000000  6.000000  0.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 2 0 0 0 0 1 1 1 ]

  The following keywords in "basis1_nescfaugccpvtzd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.83 0.86
  NAO:                        0.06 0.05
  calc:                       0.64 0.64
    compute gradient:         0.15 0.15
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.02 0.02
      two electron gradient:  0.11 0.11
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.11 0.11
    vector:                   0.49 0.49
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.02 0.01
      fock:                   0.46 0.45
        accum:                0.00 0.00
        ao_gmat:              0.20 0.19
          start thread:       0.20 0.19
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.01
        setup:                0.11 0.12
        sum:                  0.00 0.00
        symm:                 0.12 0.13
  input:                      0.13 0.16
    vector:                   0.00 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:49:15 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfaugccpvtzd2h.qci0000644001335200001440000000321010250460726024257 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
aug-cc-pVTZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Ne 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfccpcv5zd2h.in0000644001335200001440000000252710250460726023472 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ne     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pCV5Z"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfccpcv5zd2h.out0000644001335200001440000001500510250460726023666 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n85
  Start Time: Sun Jan  9 18:49:18 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/cc-pcv5z.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             2     0     0     0     0     1     1     1
      Maximum orthogonalization residual = 1.24278
      Minimum orthogonalization residual = 0.757218
      docc = [ 2 0 0 0 0 1 1 1 ]
      nbasis = 5

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 9867 bytes
      integral cache = 31989893 bytes
      nuclear repulsion energy =    0.0000000000

                       357 integrals
      iter     1 energy = -126.6045249968 delta = 1.19163e+00
                       357 integrals
      iter     2 energy = -126.6045249968 delta = 1.62158e-16

      HOMO is     1 B1u =  -0.543053

      total scf energy = -126.6045249968

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            33    13    13    13     7    22    22    22
        Maximum orthogonalization residual = 5.56464
        Minimum orthogonalization residual = 2.07498e-05
        The number of electrons in the projected density = 9.99823

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 145

  Molecular formula Ne

  MPQC options:
    matrixkit     = 
    filename      = basis1_nescfccpcv5zd2h
    restart_file  = basis1_nescfccpcv5zd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 13048819 bytes
  integral cache = 18781821 bytes
  nuclear repulsion energy =    0.0000000000

              10156681 integrals
  iter     1 energy = -126.1785785701 delta = 1.52731e-01
              10189826 integrals
  iter     2 energy = -128.5419456736 delta = 1.42457e-01
               9866918 integrals
  iter     3 energy = -128.5466129665 delta = 9.24982e-04
               9510016 integrals
  iter     4 energy = -128.5467492713 delta = 1.56847e-04
              10345402 integrals
  iter     5 energy = -128.5467629335 delta = 5.11089e-05
               9604441 integrals
  iter     6 energy = -128.5467706571 delta = 1.55132e-05
              10632246 integrals
  iter     7 energy = -128.5467707086 delta = 1.71809e-06
               9533368 integrals
  iter     8 energy = -128.5467707100 delta = 3.01949e-07

  HOMO is     1 B1u =  -0.850270
  LUMO is     2 B2u =   0.511501

  total scf energy = -128.5467707100

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ne   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -128.5467707100


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 9.870623e-09 (1.000000e-08) (computed)
    gradient_accuracy = 9.870623e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ne
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ne [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       19.99244

  GaussianBasisSet:
    nbasis = 145
    nshell = 34
    nprim  = 46
    name = "cc-pCV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1   Ne   -0.000000  4.000000  6.000000  0.000000  0.000000  0.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 2 0 0 0 0 1 1 1 ]

  The following keywords in "basis1_nescfccpcv5zd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                                CPU  Wall
mpqc:                         27.73 27.78
  NAO:                         0.83  0.83
  calc:                       25.61 25.62
    compute gradient:          3.73  3.73
      nuc rep:                 0.00  0.00
      one electron gradient:   0.33  0.33
      overlap gradient:        0.33  0.33
      two electron gradient:   3.07  3.07
        contribution:          0.10  0.10
          start thread:        0.09  0.09
          stop thread:         0.00  0.00
        setup:                 2.97  2.97
    vector:                   21.88 21.89
      density:                 0.01  0.01
      evals:                   0.02  0.02
      extrap:                  0.03  0.03
      fock:                   21.51 21.54
        accum:                 0.00  0.00
        ao_gmat:              16.52 16.53
          start thread:       16.51 16.51
          stop thread:         0.00  0.00
        init pmax:             0.01  0.00
        local data:            0.05  0.05
        setup:                 2.32  2.32
        sum:                   0.00  0.00
        symm:                  2.33  2.35
  input:                       1.28  1.33
    vector:                    0.01  0.01
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.00
      fock:                    0.00  0.00
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.00
          start thread:        0.00  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.00  0.00

  End Time: Sun Jan  9 18:49:45 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfccpcv5zd2h.qci0000644001335200001440000000320510250460726023632 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
cc-pCV5Z
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Ne 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfccpcvdzd2h.in0000644001335200001440000000252710250460726023551 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ne     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pCVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfccpcvdzd2h.out0000644001335200001440000001442310250460726023750 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n78
  Start Time: Sun Jan  9 18:47:17 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/cc-pcvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             2     0     0     0     0     1     1     1
      Maximum orthogonalization residual = 1.24278
      Minimum orthogonalization residual = 0.757218
      docc = [ 2 0 0 0 0 1 1 1 ]
      nbasis = 5

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 9867 bytes
      integral cache = 31989893 bytes
      nuclear repulsion energy =    0.0000000000

                       357 integrals
      iter     1 energy = -126.6045249968 delta = 1.19163e+00
                       357 integrals
      iter     2 energy = -126.6045249968 delta = 1.62158e-16

      HOMO is     1 B1u =  -0.543053

      total scf energy = -126.6045249968

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):             6     1     1     1     0     3     3     3
        Maximum orthogonalization residual = 2.01655
        Minimum orthogonalization residual = 0.0580908
        The number of electrons in the projected density = 9.93673

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 18

  Molecular formula Ne

  MPQC options:
    matrixkit     = 
    filename      = basis1_nescfccpcvdzd2h
    restart_file  = basis1_nescfccpcvdzd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 112268 bytes
  integral cache = 31884996 bytes
  nuclear repulsion energy =    0.0000000000

                 15013 integrals
  iter     1 energy = -126.7993967279 delta = 2.56428e-01
                 14364 integrals
  iter     2 energy = -128.4599788371 delta = 7.10209e-02
                 14409 integrals
  iter     3 energy = -128.4832565645 delta = 2.25516e-02
                 13424 integrals
  iter     4 energy = -128.4888569172 delta = 7.68169e-03
                 14898 integrals
  iter     5 energy = -128.4889257543 delta = 7.53397e-04
                 15028 integrals
  iter     6 energy = -128.4889259294 delta = 4.91829e-05
                 15253 integrals
  iter     7 energy = -128.4889259294 delta = 1.72846e-07

  HOMO is     1 B2u =  -0.832399
  LUMO is     2 B3u =   1.690543

  total scf energy = -128.4889259294

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ne   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -128.4889259294


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 3.992449e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.992449e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ne
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ne [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       19.99244

  GaussianBasisSet:
    nbasis = 18
    nshell = 7
    nprim  = 16
    name = "cc-pCVDZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Ne    0.000000  4.000000  6.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 2 0 0 0 0 1 1 1 ]

  The following keywords in "basis1_nescfccpcvdzd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.23 0.27
  NAO:                        0.01 0.01
  calc:                       0.14 0.14
    compute gradient:         0.03 0.03
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.02 0.02
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.02 0.02
    vector:                   0.11 0.11
      density:                0.00 0.00
      evals:                  0.02 0.00
      extrap:                 0.01 0.01
      fock:                   0.08 0.08
        accum:                0.00 0.00
        ao_gmat:              0.03 0.04
          start thread:       0.03 0.04
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.03 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.08 0.11
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:17 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfccpcvdzd2h.qci0000644001335200001440000000320510250460726023711 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
cc-pCVDZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Ne 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfccpcvqzd2h.in0000644001335200001440000000252710250460726023566 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ne     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pCVQZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfccpcvqzd2h.out0000644001335200001440000001476610250460726023777 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n106
  Start Time: Sun Jan  9 18:47:17 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/cc-pcvqz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             2     0     0     0     0     1     1     1
      Maximum orthogonalization residual = 1.24278
      Minimum orthogonalization residual = 0.757218
      docc = [ 2 0 0 0 0 1 1 1 ]
      nbasis = 5

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 9867 bytes
      integral cache = 31989893 bytes
      nuclear repulsion energy =    0.0000000000

                       357 integrals
      iter     1 energy = -126.6045249968 delta = 1.19163e+00
                       357 integrals
      iter     2 energy = -126.6045249968 delta = 1.62158e-16

      HOMO is     1 B1u =  -0.543053

      total scf energy = -126.6045249968

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            21     7     7     7     3    13    13    13
        Maximum orthogonalization residual = 4.75056
        Minimum orthogonalization residual = 0.000122975
        The number of electrons in the projected density = 9.99565

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 84

  Molecular formula Ne

  MPQC options:
    matrixkit     = 
    filename      = basis1_nescfccpcvqzd2h
    restart_file  = basis1_nescfccpcvqzd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3439004 bytes
  integral cache = 28503876 bytes
  nuclear repulsion energy =    0.0000000000

               2030350 integrals
  iter     1 energy = -127.5296276462 delta = 3.85800e-02
               1975403 integrals
  iter     2 energy = -128.5390156538 delta = 2.91499e-02
               2014353 integrals
  iter     3 energy = -128.5434162363 delta = 1.69971e-03
               1908355 integrals
  iter     4 energy = -128.5435454666 delta = 2.88906e-04
               2056620 integrals
  iter     5 energy = -128.5435672180 delta = 7.28940e-05
               1923957 integrals
  iter     6 energy = -128.5435697913 delta = 1.94061e-05
               2089684 integrals
  iter     7 energy = -128.5435697942 delta = 1.24905e-06
               1855472 integrals
  iter     8 energy = -128.5435697943 delta = 1.93505e-07
               2121119 integrals
  iter     9 energy = -128.5435697943 delta = 1.07220e-08

  HOMO is     1 B3u =  -0.848984
  LUMO is     2 B3u =   0.806066

  total scf energy = -128.5435697943

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ne   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -128.5435697943


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 2.107974e-10 (1.000000e-08) (computed)
    gradient_accuracy = 2.107974e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ne
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ne [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       19.99244

  GaussianBasisSet:
    nbasis = 84
    nshell = 23
    nprim  = 33
    name = "cc-pCVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1   Ne    0.000000  4.000000  6.000000  0.000000  0.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 2 0 0 0 0 1 1 1 ]

  The following keywords in "basis1_nescfccpcvqzd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         4.57 4.59
  NAO:                        0.17 0.18
  calc:                       4.09 4.09
    compute gradient:         0.61 0.60
      nuc rep:                0.00 0.00
      one electron gradient:  0.06 0.06
      overlap gradient:       0.06 0.06
      two electron gradient:  0.49 0.49
        contribution:         0.03 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        setup:                0.46 0.46
    vector:                   3.48 3.48
      density:                0.00 0.01
      evals:                  0.01 0.01
      extrap:                 0.01 0.02
      fock:                   3.40 3.39
        accum:                0.00 0.00
        ao_gmat:              2.36 2.37
          start thread:       2.36 2.37
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.03 0.02
        setup:                0.45 0.46
        sum:                  0.00 0.00
        symm:                 0.50 0.48
  input:                      0.31 0.33
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:47:21 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfccpcvqzd2h.qci0000644001335200001440000000320510250460726023726 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
cc-pCVQZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Ne 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfccpcvtzd2h.in0000644001335200001440000000252710250460726023571 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ne     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pCVTZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfccpcvtzd2h.out0000644001335200001440000001460410250460726023771 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n114
  Start Time: Sun Jan  9 18:47:20 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/cc-pcvtz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             2     0     0     0     0     1     1     1
      Maximum orthogonalization residual = 1.24278
      Minimum orthogonalization residual = 0.757218
      docc = [ 2 0 0 0 0 1 1 1 ]
      nbasis = 5

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 9867 bytes
      integral cache = 31989893 bytes
      nuclear repulsion energy =    0.0000000000

                       357 integrals
      iter     1 energy = -126.6045249968 delta = 1.19163e+00
                       357 integrals
      iter     2 energy = -126.6045249968 delta = 1.62158e-16

      HOMO is     1 B1u =  -0.543053

      total scf energy = -126.6045249968

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            12     3     3     3     1     7     7     7
        Maximum orthogonalization residual = 3.30637
        Minimum orthogonalization residual = 0.0108819
        The number of electrons in the projected density = 9.99148

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 43

  Molecular formula Ne

  MPQC options:
    matrixkit     = 
    filename      = basis1_nescfccpcvtzd2h
    restart_file  = basis1_nescfccpcvtzd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 717633 bytes
  integral cache = 31267231 bytes
  nuclear repulsion energy =    0.0000000000

                242196 integrals
  iter     1 energy = -127.6953460209 delta = 9.28331e-02
                234163 integrals
  iter     2 energy = -128.5276555863 delta = 3.18137e-02
                243507 integrals
  iter     3 energy = -128.5318116984 delta = 2.37819e-03
                228117 integrals
  iter     4 energy = -128.5319180236 delta = 5.44463e-04
                249266 integrals
  iter     5 energy = -128.5319549062 delta = 1.40320e-04
                218953 integrals
  iter     6 energy = -128.5319551305 delta = 1.60747e-05
                257632 integrals
  iter     7 energy = -128.5319551320 delta = 2.17700e-06
                259362 integrals
  iter     8 energy = -128.5319551321 delta = 9.95926e-08

  HOMO is     1 B3u =  -0.845429
  LUMO is     2 B2u =   1.095321

  total scf energy = -128.5319551321

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ne   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -128.5319551321


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 3.722856e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.722856e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ne
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ne [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       19.99244

  GaussianBasisSet:
    nbasis = 43
    nshell = 14
    nprim  = 23
    name = "cc-pCVTZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1   Ne   -0.000000  4.000000  6.000000  0.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 2 0 0 0 0 1 1 1 ]

  The following keywords in "basis1_nescfccpcvtzd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.69 0.73
  NAO:                        0.04 0.04
  calc:                       0.55 0.54
    compute gradient:         0.10 0.10
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.08 0.07
        contribution:         0.01 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.07 0.07
    vector:                   0.45 0.44
      density:                0.00 0.00
      evals:                  0.02 0.01
      extrap:                 0.01 0.01
      fock:                   0.40 0.41
        accum:                0.00 0.00
        ao_gmat:              0.21 0.21
          start thread:       0.21 0.21
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.08 0.09
        sum:                  0.00 0.00
        symm:                 0.10 0.09
  input:                      0.10 0.15
    vector:                   0.00 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:21 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfccpcvtzd2h.qci0000644001335200001440000000320510250460726023731 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
cc-pCVTZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Ne 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfccpv5zd2h.in0000644001335200001440000000252610250460726023326 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ne     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pV5Z"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfccpv5zd2h.out0000644001335200001440000001513010250460726023522 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n98
  Start Time: Sun Jan  9 18:48:01 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/cc-pv5z.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             2     0     0     0     0     1     1     1
      Maximum orthogonalization residual = 1.24278
      Minimum orthogonalization residual = 0.757218
      docc = [ 2 0 0 0 0 1 1 1 ]
      nbasis = 5

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 9867 bytes
      integral cache = 31989893 bytes
      nuclear repulsion energy =    0.0000000000

                       357 integrals
      iter     1 energy = -126.6045249968 delta = 1.19163e+00
                       357 integrals
      iter     2 energy = -126.6045249968 delta = 1.62158e-16

      HOMO is     1 B1u =  -0.543053

      total scf energy = -126.6045249968

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            20     8     8     8     5    14    14    14
        Maximum orthogonalization residual = 3.72675
        Minimum orthogonalization residual = 0.00170345
        The number of electrons in the projected density = 9.99671

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 91

  Molecular formula Ne

  MPQC options:
    matrixkit     = 
    filename      = basis1_nescfccpv5zd2h
    restart_file  = basis1_nescfccpv5zd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 12987170 bytes
  integral cache = 18945854 bytes
  nuclear repulsion energy =    0.0000000000

               1460230 integrals
  iter     1 energy = -127.8535152897 delta = 3.82582e-02
               1474153 integrals
  iter     2 energy = -128.5420578181 delta = 1.15173e-02
               1474153 integrals
  iter     3 energy = -128.5465912481 delta = 1.39303e-03
               1474153 integrals
  iter     4 energy = -128.5467446718 delta = 3.13557e-04
               1474153 integrals
  iter     5 energy = -128.5467681648 delta = 6.20529e-05
               1474153 integrals
  iter     6 energy = -128.5467701249 delta = 1.19888e-05
               1474153 integrals
  iter     7 energy = -128.5467701295 delta = 1.38583e-06
               1474153 integrals
  iter     8 energy = -128.5467701295 delta = 7.06191e-08
               1440547 integrals
  iter     9 energy = -128.5467701295 delta = 1.33916e-08

  HOMO is     1 B3u =  -0.850270
  LUMO is     2 B1u =   0.512833

  total scf energy = -128.5467701295

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ne   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -128.5467701295


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 4.188203e-10 (1.000000e-08) (computed)
    gradient_accuracy = 4.188203e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ne
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ne [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       19.99244

  GaussianBasisSet:
    nbasis = 91
    nshell = 20
    nprim  = 32
    name = "cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1   Ne   -0.000000  4.000000  6.000000  0.000000  0.000000  0.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 2 0 0 0 0 1 1 1 ]

  The following keywords in "basis1_nescfccpv5zd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                                CPU  Wall
mpqc:                         11.42 11.43
  NAO:                         0.62  0.62
  calc:                        9.73  9.74
    compute gradient:          2.30  2.30
      nuc rep:                 0.00  0.00
      one electron gradient:   0.28  0.28
      overlap gradient:        0.27  0.27
      two electron gradient:   1.75  1.75
        contribution:          0.01  0.02
          start thread:        0.01  0.01
          stop thread:         0.00  0.00
        setup:                 1.74  1.74
    vector:                    7.43  7.44
      density:                 0.01  0.01
      evals:                   0.01  0.01
      extrap:                  0.02  0.02
      fock:                    7.20  7.21
        accum:                 0.00  0.00
        ao_gmat:               2.50  2.51
          start thread:        2.50  2.51
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.04  0.02
        setup:                 2.21  2.20
        sum:                   0.00  0.00
        symm:                  2.18  2.19
  input:                       1.07  1.07
    vector:                    0.01  0.01
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.00
      fock:                    0.00  0.00
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.00
          start thread:        0.00  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.00  0.00

  End Time: Sun Jan  9 18:48:12 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfccpv5zd2h.qci0000644001335200001440000000320410250460726023466 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
cc-pV5Z
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Ne 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfccpvdzd2h.in0000644001335200001440000000252610250460726023405 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ne     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfccpvdzd2h.out0000644001335200001440000001441610250460726023607 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n113
  Start Time: Sun Jan  9 18:48:22 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             2     0     0     0     0     1     1     1
      Maximum orthogonalization residual = 1.24278
      Minimum orthogonalization residual = 0.757218
      docc = [ 2 0 0 0 0 1 1 1 ]
      nbasis = 5

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 9867 bytes
      integral cache = 31989893 bytes
      nuclear repulsion energy =    0.0000000000

                       357 integrals
      iter     1 energy = -126.6045249968 delta = 1.19163e+00
                       357 integrals
      iter     2 energy = -126.6045249968 delta = 1.62158e-16

      HOMO is     1 B1u =  -0.543053

      total scf energy = -126.6045249968

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):             5     1     1     1     0     2     2     2
        Maximum orthogonalization residual = 1.70461
        Minimum orthogonalization residual = 0.193305
        The number of electrons in the projected density = 9.91179

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 14

  Molecular formula Ne

  MPQC options:
    matrixkit     = 
    filename      = basis1_nescfccpvdzd2h
    restart_file  = basis1_nescfccpvdzd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 108879 bytes
  integral cache = 31889441 bytes
  nuclear repulsion energy =    0.0000000000

                  5569 integrals
  iter     1 energy = -128.2418435410 delta = 3.18903e-01
                  5569 integrals
  iter     2 energy = -128.4423955619 delta = 8.22396e-02
                  5569 integrals
  iter     3 energy = -128.4885121007 delta = 2.71540e-02
                  5569 integrals
  iter     4 energy = -128.4887667053 delta = 2.30141e-03
                  5569 integrals
  iter     5 energy = -128.4887755517 delta = 4.34158e-04
                  5569 integrals
  iter     6 energy = -128.4887755517 delta = 1.28723e-06
                  5569 integrals
  iter     7 energy = -128.4887755517 delta = 1.22252e-08

  HOMO is     1 B1u =  -0.832097
  LUMO is     2 B3u =   1.694558

  total scf energy = -128.4887755517

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ne   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -128.4887755517


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 2.031706e-12 (1.000000e-08) (computed)
    gradient_accuracy = 2.031706e-10 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ne
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ne [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       19.99244

  GaussianBasisSet:
    nbasis = 14
    nshell = 5
    nprim  = 14
    name = "cc-pVDZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Ne    0.000000  4.000000  6.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 2 0 0 0 0 1 1 1 ]

  The following keywords in "basis1_nescfccpvdzd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.20 0.22
  NAO:                        0.01 0.01
  calc:                       0.12 0.12
    compute gradient:         0.03 0.03
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.02 0.02
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.02 0.02
    vector:                   0.09 0.09
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.06 0.07
        accum:                0.00 0.00
        ao_gmat:              0.02 0.03
          start thread:       0.02 0.03
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.07 0.09
    vector:                   0.00 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:22 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfccpvdzd2h.qci0000644001335200001440000000320410250460726023545 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
cc-pVDZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Ne 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfccpvqzd2h.in0000644001335200001440000000252610250460726023422 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ne     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVQZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfccpvqzd2h.out0000644001335200001440000001462410250460726023625 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n95
  Start Time: Sun Jan  9 18:46:54 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvqz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             2     0     0     0     0     1     1     1
      Maximum orthogonalization residual = 1.24278
      Minimum orthogonalization residual = 0.757218
      docc = [ 2 0 0 0 0 1 1 1 ]
      nbasis = 5

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 9867 bytes
      integral cache = 31989893 bytes
      nuclear repulsion energy =    0.0000000000

                       357 integrals
      iter     1 energy = -126.6045249968 delta = 1.19163e+00
                       357 integrals
      iter     2 energy = -126.6045249968 delta = 1.62158e-16

      HOMO is     1 B1u =  -0.543053

      total scf energy = -126.6045249968

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            14     5     5     5     2     8     8     8
        Maximum orthogonalization residual = 3.09131
        Minimum orthogonalization residual = 0.00334042
        The number of electrons in the projected density = 9.99473

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 55

  Molecular formula Ne

  MPQC options:
    matrixkit     = 
    filename      = basis1_nescfccpvqzd2h
    restart_file  = basis1_nescfccpvqzd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3410033 bytes
  integral cache = 28565327 bytes
  nuclear repulsion energy =    0.0000000000

                339035 integrals
  iter     1 energy = -127.8301791288 delta = 6.96658e-02
                339035 integrals
  iter     2 energy = -128.5390475850 delta = 2.10086e-02
                339035 integrals
  iter     3 energy = -128.5432776378 delta = 2.05782e-03
                339035 integrals
  iter     4 energy = -128.5434339964 delta = 5.49052e-04
                339035 integrals
  iter     5 energy = -128.5434694113 delta = 9.40836e-05
                339035 integrals
  iter     6 energy = -128.5434696561 delta = 1.61166e-05
                339035 integrals
  iter     7 energy = -128.5434696591 delta = 1.72269e-06
                339035 integrals
  iter     8 energy = -128.5434696591 delta = 9.82464e-08

  HOMO is     1 B2u =  -0.848959
  LUMO is     2 B2u =   0.808904

  total scf energy = -128.5434696591

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ne   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -128.5434696591


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 5.409458e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.409458e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ne
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ne [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       19.99244

  GaussianBasisSet:
    nbasis = 55
    nshell = 14
    nprim  = 24
    name = "cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1   Ne   -0.000000  4.000000  6.000000  0.000000  0.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 2 0 0 0 0 1 1 1 ]

  The following keywords in "basis1_nescfccpvqzd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         1.87 1.89
  NAO:                        0.11 0.12
  calc:                       1.51 1.51
    compute gradient:         0.40 0.40
      nuc rep:                0.00 0.00
      one electron gradient:  0.05 0.05
      overlap gradient:       0.04 0.05
      two electron gradient:  0.31 0.30
        contribution:         0.01 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.30 0.30
    vector:                   1.11 1.11
      density:                0.02 0.00
      evals:                  0.02 0.01
      extrap:                 0.01 0.01
      fock:                   1.01 1.04
        accum:                0.00 0.00
        ao_gmat:              0.35 0.33
          start thread:       0.35 0.33
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.01
        setup:                0.32 0.33
        sum:                  0.00 0.00
        symm:                 0.32 0.34
  input:                      0.25 0.27
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:46:56 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfccpvqzd2h.qci0000644001335200001440000000320410250460726023562 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
cc-pVQZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Ne 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfccpvtzd2h.in0000644001335200001440000000252610250460726023425 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ne     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVTZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfccpvtzd2h.out0000644001335200001440000001457610250460726023636 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n116
  Start Time: Sun Jan  9 18:47:07 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvtz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             2     0     0     0     0     1     1     1
      Maximum orthogonalization residual = 1.24278
      Minimum orthogonalization residual = 0.757218
      docc = [ 2 0 0 0 0 1 1 1 ]
      nbasis = 5

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 9867 bytes
      integral cache = 31989893 bytes
      nuclear repulsion energy =    0.0000000000

                       357 integrals
      iter     1 energy = -126.6045249968 delta = 1.19163e+00
                       357 integrals
      iter     2 energy = -126.6045249968 delta = 1.62158e-16

      HOMO is     1 B1u =  -0.543053

      total scf energy = -126.6045249968

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):             8     2     2     2     1     5     5     5
        Maximum orthogonalization residual = 2.21514
        Minimum orthogonalization residual = 0.0426627
        The number of electrons in the projected density = 9.98581

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 30

  Molecular formula Ne

  MPQC options:
    matrixkit     = 
    filename      = basis1_nescfccpvtzd2h
    restart_file  = basis1_nescfccpvtzd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 706053 bytes
  integral cache = 31286507 bytes
  nuclear repulsion energy =    0.0000000000

                 56019 integrals
  iter     1 energy = -128.0429591925 delta = 1.37305e-01
                 56019 integrals
  iter     2 energy = -128.5274537841 delta = 4.76918e-02
                 56019 integrals
  iter     3 energy = -128.5316720212 delta = 3.65658e-03
                 56019 integrals
  iter     4 energy = -128.5318115168 delta = 6.99886e-04
                 56019 integrals
  iter     5 energy = -128.5318615499 delta = 2.53721e-04
                 56019 integrals
  iter     6 energy = -128.5318616312 delta = 1.75894e-05
                 56019 integrals
  iter     7 energy = -128.5318616363 delta = 3.21430e-06
                 56019 integrals
  iter     8 energy = -128.5318616363 delta = 2.74121e-08

  HOMO is     1 B3u =  -0.845416
  LUMO is     2 B3u =   1.098868

  total scf energy = -128.5318616363

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ne   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -128.5318616363


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 3.681904e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.681904e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ne
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ne [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       19.99244

  GaussianBasisSet:
    nbasis = 30
    nshell = 9
    nprim  = 18
    name = "cc-pVTZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1   Ne   -0.000000  4.000000  6.000000  0.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 2 0 0 0 0 1 1 1 ]

  The following keywords in "basis1_nescfccpvtzd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.49 0.51
  NAO:                        0.03 0.03
  calc:                       0.34 0.34
    compute gradient:         0.07 0.08
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.05 0.06
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.05 0.05
    vector:                   0.27 0.27
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.03 0.01
      fock:                   0.23 0.23
        accum:                0.00 0.00
        ao_gmat:              0.08 0.08
          start thread:       0.08 0.08
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.08 0.07
        sum:                  0.00 0.00
        symm:                 0.07 0.07
  input:                      0.12 0.14
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:07 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfccpvtzd2h.qci0000644001335200001440000000320410250460726023565 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
cc-pVTZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Ne 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfsto2gd2h.in0000644001335200001440000000252510250460726023151 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ne     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-2G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfsto2gd2h.out0000644001335200001440000001340710250460726023353 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n81
  Start Time: Sun Jan  9 18:48:27 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-2g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             2     0     0     0     0     1     1     1
      Maximum orthogonalization residual = 1.24278
      Minimum orthogonalization residual = 0.757218
      docc = [ 2 0 0 0 0 1 1 1 ]
      nbasis = 5

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 9867 bytes
      integral cache = 31989893 bytes
      nuclear repulsion energy =    0.0000000000

                       357 integrals
      iter     1 energy = -126.6045249968 delta = 1.19163e+00
                       357 integrals
      iter     2 energy = -126.6045249968 delta = 1.62158e-16

      HOMO is     1 B1u =  -0.543053

      total scf energy = -126.6045249968

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):             2     0     0     0     0     1     1     1
        Maximum orthogonalization residual = 1.26467
        Minimum orthogonalization residual = 0.735332
        The number of electrons in the projected density = 9.96051

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 5

  Molecular formula Ne

  MPQC options:
    matrixkit     = 
    filename      = basis1_nescfsto2gd2h
    restart_file  = basis1_nescfsto2gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 8747 bytes
  integral cache = 31991013 bytes
  nuclear repulsion energy =    0.0000000000

                   357 integrals
  iter     1 energy = -122.7460373832 delta = 1.19929e+00
                   357 integrals
  iter     2 energy = -122.7460373832 delta = 1.28198e-16

  HOMO is     1 B1u =  -0.415070

  total scf energy = -122.7460373832

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ne   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -122.7460373832


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 2.866584e-17 (1.000000e-08) (computed)
    gradient_accuracy = 2.866584e-15 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ne
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ne [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       19.99244

  GaussianBasisSet:
    nbasis = 5
    nshell = 2
    nprim  = 4
    name = "STO-2G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Ne   -0.000000  4.000000  6.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 2 0 0 0 0 1 1 1 ]

  The following keywords in "basis1_nescfsto2gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.07 0.09
  NAO:                        0.01 0.00
  calc:                       0.01 0.01
    compute gradient:         0.00 0.00
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.01 0.01
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.05 0.07
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:28 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfsto2gd2h.qci0000644001335200001440000000320310250460726023311 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
STO-2G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Ne 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfsto3gd2h.in0000644001335200001440000000252510250460726023152 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ne     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfsto3gd2h.out0000644001335200001440000001307710250460726023357 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n97
  Start Time: Sun Jan  9 18:47:12 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             2     0     0     0     0     1     1     1
      Maximum orthogonalization residual = 1.24278
      Minimum orthogonalization residual = 0.757218
      docc = [ 2 0 0 0 0 1 1 1 ]
      nbasis = 5

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):             2     0     0     0     0     1     1     1
  Maximum orthogonalization residual = 1.24278
  Minimum orthogonalization residual = 0.757218
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 9867 bytes
      integral cache = 31989893 bytes
      nuclear repulsion energy =    0.0000000000

                       357 integrals
      iter     1 energy = -126.6045249968 delta = 1.19163e+00
                       357 integrals
      iter     2 energy = -126.6045249968 delta = 1.62158e-16

      HOMO is     1 B1u =  -0.543053

      total scf energy = -126.6045249968

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 5

  Molecular formula Ne

  MPQC options:
    matrixkit     = 
    filename      = basis1_nescfsto3gd2h
    restart_file  = basis1_nescfsto3gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 9867 bytes
  integral cache = 31989893 bytes
  nuclear repulsion energy =    0.0000000000

                   357 integrals
  iter     1 energy = -126.6045249968 delta = 1.19163e+00
                   357 integrals
  iter     2 energy = -126.6045249968 delta = 0.00000e+00

  HOMO is     1 B1u =  -0.543053

  total scf energy = -126.6045249968

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ne   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -126.6045249968


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 0.000000e+00 (1.000000e-08) (computed)
    gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ne
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ne [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       19.99244

  GaussianBasisSet:
    nbasis = 5
    nshell = 2
    nprim  = 6
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Ne   -0.000000  4.000000  6.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 2 0 0 0 0 1 1 1 ]

  The following keywords in "basis1_nescfsto3gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.08 0.10
  NAO:                        0.01 0.00
  calc:                       0.02 0.02
    compute gradient:         0.00 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.05 0.07
    vector:                   0.00 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:12 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfsto3gd2h.qci0000644001335200001440000000320310250460726023312 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
STO-3G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Ne 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfsto3gsd2h.in0000644001335200001440000000252610250460726023336 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ne     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfsto3gsd2h.out0000644001335200001440000001310510250460726023532 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n111
  Start Time: Sun Jan  9 18:49:11 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             2     0     0     0     0     1     1     1
      Maximum orthogonalization residual = 1.24278
      Minimum orthogonalization residual = 0.757218
      docc = [ 2 0 0 0 0 1 1 1 ]
      nbasis = 5

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):             2     0     0     0     0     1     1     1
  Maximum orthogonalization residual = 1.24278
  Minimum orthogonalization residual = 0.757218
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 9867 bytes
      integral cache = 31989893 bytes
      nuclear repulsion energy =    0.0000000000

                       357 integrals
      iter     1 energy = -126.6045249968 delta = 1.19163e+00
                       357 integrals
      iter     2 energy = -126.6045249968 delta = 1.62158e-16

      HOMO is     1 B1u =  -0.543053

      total scf energy = -126.6045249968

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 5

  Molecular formula Ne

  MPQC options:
    matrixkit     = 
    filename      = basis1_nescfsto3gsd2h
    restart_file  = basis1_nescfsto3gsd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 9867 bytes
  integral cache = 31989893 bytes
  nuclear repulsion energy =    0.0000000000

                   357 integrals
  iter     1 energy = -126.6045249968 delta = 1.19163e+00
                   357 integrals
  iter     2 energy = -126.6045249968 delta = 0.00000e+00

  HOMO is     1 B1u =  -0.543053

  total scf energy = -126.6045249968

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ne   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -126.6045249968


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 0.000000e+00 (1.000000e-08) (computed)
    gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ne
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ne [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       19.99244

  GaussianBasisSet:
    nbasis = 5
    nshell = 2
    nprim  = 6
    name = "STO-3G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Ne   -0.000000  4.000000  6.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 2 0 0 0 0 1 1 1 ]

  The following keywords in "basis1_nescfsto3gsd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.08 0.09
  NAO:                        0.00 0.00
  calc:                       0.02 0.02
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.00
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.06 0.07
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:49:11 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfsto3gsd2h.qci0000644001335200001440000000320410250460726023476 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
STO-3G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Ne 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfsto6gd2h.in0000644001335200001440000000252510250460726023155 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ne     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-6G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfsto6gd2h.out0000644001335200001440000001341210250460726023353 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n101
  Start Time: Sun Jan  9 18:47:13 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-6g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             2     0     0     0     0     1     1     1
      Maximum orthogonalization residual = 1.24278
      Minimum orthogonalization residual = 0.757218
      docc = [ 2 0 0 0 0 1 1 1 ]
      nbasis = 5

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 9867 bytes
      integral cache = 31989893 bytes
      nuclear repulsion energy =    0.0000000000

                       357 integrals
      iter     1 energy = -126.6045249968 delta = 1.19163e+00
                       357 integrals
      iter     2 energy = -126.6045249968 delta = 1.62158e-16

      HOMO is     1 B1u =  -0.543053

      total scf energy = -126.6045249968

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):             2     0     0     0     0     1     1     1
        Maximum orthogonalization residual = 1.23745
        Minimum orthogonalization residual = 0.762553
        The number of electrons in the projected density = 9.99597

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 5

  Molecular formula Ne

  MPQC options:
    matrixkit     = 
    filename      = basis1_nescfsto6gd2h
    restart_file  = basis1_nescfsto6gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15915 bytes
  integral cache = 31983845 bytes
  nuclear repulsion energy =    0.0000000000

                   357 integrals
  iter     1 energy = -127.7767383708 delta = 1.18990e+00
                   357 integrals
  iter     2 energy = -127.7767383708 delta = 1.71995e-16

  HOMO is     1 B1u =  -0.560761

  total scf energy = -127.7767383708

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ne   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -127.7767383708


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 0.000000e+00 (1.000000e-08) (computed)
    gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ne
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ne [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       19.99244

  GaussianBasisSet:
    nbasis = 5
    nshell = 2
    nprim  = 12
    name = "STO-6G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Ne    0.000000  4.000000  6.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 2 0 0 0 0 1 1 1 ]

  The following keywords in "basis1_nescfsto6gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.14 0.16
  NAO:                        0.00 0.00
  calc:                       0.06 0.06
    compute gradient:         0.04 0.04
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.04 0.03
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.04 0.03
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.02 0.01
          start thread:       0.02 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.08 0.09
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:13 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0mp2.in0000644001335200001440000000133410250460737021032 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nescfsto6gd2h.qci0000644001335200001440000000320310250460726023315 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
STO-6G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  Ne 0 0 0

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf321gcs.in0000644001335200001440000000305310250460726022602 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     N     [     0.000000000000     0.252365857000     0.000000000000 ]
     H     [    -0.486150513000    -0.084121957000     0.824716866000 ]
     H     [    -0.486150513000    -0.084121957000    -0.824716866000 ]
     H     [     0.952301025000    -0.084121957000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf321gcs.out0000644001335200001440000002136110250460726023005 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n118
  Start Time: Sun Jan  9 18:48:09 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     2
      Maximum orthogonalization residual = 2.16204
      Minimum orthogonalization residual = 0.270539
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978937 bytes
      nuclear repulsion energy =   11.9274502439

                       802 integrals
      iter     1 energy =  -55.2019607415 delta = 5.97534e-01
                       802 integrals
      iter     2 energy =  -55.4392428450 delta = 1.84249e-01
                       802 integrals
      iter     3 energy =  -55.4516791940 delta = 4.62186e-02
                       802 integrals
      iter     4 energy =  -55.4526444791 delta = 1.64315e-02
                       802 integrals
      iter     5 energy =  -55.4526850309 delta = 3.57988e-03
                       802 integrals
      iter     6 energy =  -55.4526875619 delta = 9.97984e-04
                       802 integrals
      iter     7 energy =  -55.4526875628 delta = 1.81651e-05

      HOMO is     4  A' =  -0.343041
      LUMO is     5  A' =   0.628812

      total scf energy =  -55.4526875628

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            11     4
        Maximum orthogonalization residual = 3.62642
        Minimum orthogonalization residual = 0.0708948
        The number of electrons in the projected density = 9.973

  docc = [ 4 1 ]
  nbasis = 15

  Molecular formula H3N

  MPQC options:
    matrixkit     = 
    filename      = basis1_nh3scf321gcs
    restart_file  = basis1_nh3scf321gcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 20549 bytes
  integral cache = 31977531 bytes
  nuclear repulsion energy =   11.9274502439

                  6462 integrals
  iter     1 energy =  -55.8074448447 delta = 2.49789e-01
                  6466 integrals
  iter     2 energy =  -55.8659191263 delta = 3.43992e-02
                  6462 integrals
  iter     3 energy =  -55.8708521613 delta = 8.70765e-03
                  6466 integrals
  iter     4 energy =  -55.8715706102 delta = 3.30102e-03
                  6462 integrals
  iter     5 energy =  -55.8716523020 delta = 1.64600e-03
                  6466 integrals
  iter     6 energy =  -55.8716528725 delta = 1.29221e-04
                  6459 integrals
  iter     7 energy =  -55.8716529196 delta = 5.00954e-05
                  6457 integrals
  iter     8 energy =  -55.8716529261 delta = 3.03865e-05
                  6466 integrals
  iter     9 energy =  -55.8716529286 delta = 1.91751e-06
                  6462 integrals
  iter    10 energy =  -55.8716529286 delta = 3.03872e-07

  HOMO is     4  A' =  -0.396484
  LUMO is     5  A' =   0.269943

  total scf energy =  -55.8716529286

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   N   0.0060594674   0.0124156542  -0.0000000000
       2   H  -0.0041660797  -0.0048185071   0.0037845166
       3   H  -0.0041660797  -0.0048185071  -0.0037845166
       4   H   0.0022726919  -0.0027786401  -0.0000000000
Value of the MolecularEnergy:  -55.8716529286


  Gradient of the MolecularEnergy:
      1    0.0049340567
      2   -0.0040405462
      3    0.0086122920
      4   -0.0002942666

  Function Parameters:
    value_accuracy    = 7.913348e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.913348e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3N
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.0000000000     0.2523658570     0.0000000000]
         2     H [   -0.4861505130    -0.0841219570     0.8247168660]
         3     H [   -0.4861505130    -0.0841219570    -0.8247168660]
         4     H [    0.9523010250    -0.0841219570     0.0000000000]
      }
    )
    Atomic Masses:
       14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.01475    1    2         N-H
      STRE       s2     1.01475    1    3         N-H
      STRE       s3     1.01000    1    4         N-H
    Bends:
      BEND       b1   108.72635    2    1    3      H-N-H
      BEND       b2   109.95245    2    1    4      H-N-H
      BEND       b3   109.95245    3    1    4      H-N-H
    Out of Plane:
      OUT        o1    54.75160    2    1    3    4   H-N-H-H
      OUT        o2   -54.75160    3    1    2    4   H-N-H-H
      OUT        o3    54.14939    4    1    2    3   H-N-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 15
    nshell = 9
    nprim  = 15
    name = "3-21G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    N   -1.075915  3.490841  4.585075
      2    H    0.358126  0.641874
      3    H    0.358126  0.641874
      4    H    0.359663  0.640337

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 4 1 ]

  The following keywords in "basis1_nh3scf321gcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.15 0.18
  NAO:                        0.01 0.01
  calc:                       0.05 0.06
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.03 0.04
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.09 0.11
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:09 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf321gcs.qci0000644001335200001440000000344210250460726022752 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
3-21G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf321gscs.in0000644001335200001440000000305410250460726022766 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     N     [     0.000000000000     0.252365857000     0.000000000000 ]
     H     [    -0.486150513000    -0.084121957000     0.824716866000 ]
     H     [    -0.486150513000    -0.084121957000    -0.824716866000 ]
     H     [     0.952301025000    -0.084121957000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf321gscs.out0000644001335200001440000002136510250460726023174 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n84
  Start Time: Sun Jan  9 18:47:26 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     2
      Maximum orthogonalization residual = 2.16204
      Minimum orthogonalization residual = 0.270539
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978937 bytes
      nuclear repulsion energy =   11.9274502439

                       802 integrals
      iter     1 energy =  -55.2019607415 delta = 5.97534e-01
                       802 integrals
      iter     2 energy =  -55.4392428450 delta = 1.84249e-01
                       802 integrals
      iter     3 energy =  -55.4516791940 delta = 4.62186e-02
                       802 integrals
      iter     4 energy =  -55.4526444791 delta = 1.64315e-02
                       802 integrals
      iter     5 energy =  -55.4526850309 delta = 3.57988e-03
                       802 integrals
      iter     6 energy =  -55.4526875619 delta = 9.97984e-04
                       802 integrals
      iter     7 energy =  -55.4526875628 delta = 1.81651e-05

      HOMO is     4  A' =  -0.343041
      LUMO is     5  A' =   0.628812

      total scf energy =  -55.4526875628

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            11     4
        Maximum orthogonalization residual = 3.62642
        Minimum orthogonalization residual = 0.0708948
        The number of electrons in the projected density = 9.973

  docc = [ 4 1 ]
  nbasis = 15

  Molecular formula H3N

  MPQC options:
    matrixkit     = 
    filename      = basis1_nh3scf321gscs
    restart_file  = basis1_nh3scf321gscs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 20549 bytes
  integral cache = 31977531 bytes
  nuclear repulsion energy =   11.9274502439

                  6462 integrals
  iter     1 energy =  -55.8074448447 delta = 2.49789e-01
                  6466 integrals
  iter     2 energy =  -55.8659191263 delta = 3.43992e-02
                  6462 integrals
  iter     3 energy =  -55.8708521613 delta = 8.70765e-03
                  6466 integrals
  iter     4 energy =  -55.8715706102 delta = 3.30102e-03
                  6462 integrals
  iter     5 energy =  -55.8716523020 delta = 1.64600e-03
                  6466 integrals
  iter     6 energy =  -55.8716528725 delta = 1.29221e-04
                  6459 integrals
  iter     7 energy =  -55.8716529196 delta = 5.00954e-05
                  6457 integrals
  iter     8 energy =  -55.8716529261 delta = 3.03865e-05
                  6466 integrals
  iter     9 energy =  -55.8716529286 delta = 1.91751e-06
                  6462 integrals
  iter    10 energy =  -55.8716529286 delta = 3.03872e-07

  HOMO is     4  A' =  -0.396484
  LUMO is     5  A' =   0.269943

  total scf energy =  -55.8716529286

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   N   0.0060594674   0.0124156542  -0.0000000000
       2   H  -0.0041660797  -0.0048185071   0.0037845166
       3   H  -0.0041660797  -0.0048185071  -0.0037845166
       4   H   0.0022726919  -0.0027786401  -0.0000000000
Value of the MolecularEnergy:  -55.8716529286


  Gradient of the MolecularEnergy:
      1    0.0049340567
      2   -0.0040405462
      3    0.0086122920
      4   -0.0002942666

  Function Parameters:
    value_accuracy    = 7.913348e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.913348e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3N
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.0000000000     0.2523658570     0.0000000000]
         2     H [   -0.4861505130    -0.0841219570     0.8247168660]
         3     H [   -0.4861505130    -0.0841219570    -0.8247168660]
         4     H [    0.9523010250    -0.0841219570     0.0000000000]
      }
    )
    Atomic Masses:
       14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.01475    1    2         N-H
      STRE       s2     1.01475    1    3         N-H
      STRE       s3     1.01000    1    4         N-H
    Bends:
      BEND       b1   108.72635    2    1    3      H-N-H
      BEND       b2   109.95245    2    1    4      H-N-H
      BEND       b3   109.95245    3    1    4      H-N-H
    Out of Plane:
      OUT        o1    54.75160    2    1    3    4   H-N-H-H
      OUT        o2   -54.75160    3    1    2    4   H-N-H-H
      OUT        o3    54.14939    4    1    2    3   H-N-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 15
    nshell = 9
    nprim  = 15
    name = "3-21G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    N   -1.075915  3.490841  4.585075
      2    H    0.358126  0.641874
      3    H    0.358126  0.641874
      4    H    0.359663  0.640337

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 4 1 ]

  The following keywords in "basis1_nh3scf321gscs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.15 0.15
  NAO:                        0.01 0.01
  calc:                       0.05 0.06
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.03 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01
  input:                      0.09 0.09
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:26 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf321gscs.qci0000644001335200001440000000344310250460726023136 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
3-21G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf321ppgcs.in0000644001335200001440000000305510250460726023144 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     N     [     0.000000000000     0.252365857000     0.000000000000 ]
     H     [    -0.486150513000    -0.084121957000     0.824716866000 ]
     H     [    -0.486150513000    -0.084121957000    -0.824716866000 ]
     H     [     0.952301025000    -0.084121957000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21++G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf321ppgcs.out0000644001335200001440000002153110250460726023344 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n108
  Start Time: Sun Jan  9 18:47:23 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21PPg.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     2
      Maximum orthogonalization residual = 2.16204
      Minimum orthogonalization residual = 0.270539
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978937 bytes
      nuclear repulsion energy =   11.9274502439

                       802 integrals
      iter     1 energy =  -55.2019607415 delta = 5.97534e-01
                       802 integrals
      iter     2 energy =  -55.4392428450 delta = 1.84249e-01
                       802 integrals
      iter     3 energy =  -55.4516791940 delta = 4.62186e-02
                       802 integrals
      iter     4 energy =  -55.4526444791 delta = 1.64315e-02
                       802 integrals
      iter     5 energy =  -55.4526850309 delta = 3.57988e-03
                       802 integrals
      iter     6 energy =  -55.4526875619 delta = 9.97984e-04
                       802 integrals
      iter     7 energy =  -55.4526875628 delta = 1.81651e-05

      HOMO is     4  A' =  -0.343041
      LUMO is     5  A' =   0.628812

      total scf energy =  -55.4526875628

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            16     6
        Maximum orthogonalization residual = 5.95121
        Minimum orthogonalization residual = 0.0155083
        The number of electrons in the projected density = 9.97544

  docc = [ 4 1 ]
  nbasis = 22

  Molecular formula H3N

  MPQC options:
    matrixkit     = 
    filename      = basis1_nh3scf321ppgcs
    restart_file  = basis1_nh3scf321ppgcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 28243 bytes
  integral cache = 31967709 bytes
  nuclear repulsion energy =   11.9274502439

                 25558 integrals
  iter     1 energy =  -55.8060783401 delta = 1.73738e-01
                 25558 integrals
  iter     2 energy =  -55.8797184435 delta = 2.57013e-02
                 25558 integrals
  iter     3 energy =  -55.8887218388 delta = 8.54555e-03
                 25554 integrals
  iter     4 energy =  -55.8905116043 delta = 3.37241e-03
                 25554 integrals
  iter     5 energy =  -55.8909704357 delta = 2.60254e-03
                 25558 integrals
  iter     6 energy =  -55.8909801711 delta = 3.79500e-04
                 25558 integrals
  iter     7 energy =  -55.8909804023 delta = 5.85148e-05
                 25558 integrals
  iter     8 energy =  -55.8909804241 delta = 2.21674e-05
                 25554 integrals
  iter     9 energy =  -55.8909804253 delta = 4.86628e-06
                 25558 integrals
  iter    10 energy =  -55.8909804255 delta = 1.67665e-06
                 25558 integrals
  iter    11 energy =  -55.8909804255 delta = 6.43729e-08

  HOMO is     4  A' =  -0.416262
  LUMO is     5  A' =   0.042299

  total scf energy =  -55.8909804255

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   N   0.0061264424   0.0199545312   0.0000000000
       2   H  -0.0035270830  -0.0073218296   0.0026793025
       3   H  -0.0035270830  -0.0073218296  -0.0026793025
       4   H   0.0009277235  -0.0053108719  -0.0000000000
Value of the MolecularEnergy:  -55.8909804255


  Gradient of the MolecularEnergy:
      1    0.0081666507
      2   -0.0040831548
      3    0.0072317797
      4   -0.0003068478

  Function Parameters:
    value_accuracy    = 8.957957e-09 (1.000000e-08) (computed)
    gradient_accuracy = 8.957957e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3N
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.0000000000     0.2523658570     0.0000000000]
         2     H [   -0.4861505130    -0.0841219570     0.8247168660]
         3     H [   -0.4861505130    -0.0841219570    -0.8247168660]
         4     H [    0.9523010250    -0.0841219570     0.0000000000]
      }
    )
    Atomic Masses:
       14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.01475    1    2         N-H
      STRE       s2     1.01475    1    3         N-H
      STRE       s3     1.01000    1    4         N-H
    Bends:
      BEND       b1   108.72635    2    1    3      H-N-H
      BEND       b2   109.95245    2    1    4      H-N-H
      BEND       b3   109.95245    3    1    4      H-N-H
    Out of Plane:
      OUT        o1    54.75160    2    1    3    4   H-N-H-H
      OUT        o2   -54.75160    3    1    2    4   H-N-H-H
      OUT        o3    54.14939    4    1    2    3   H-N-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 22
    nshell = 13
    nprim  = 19
    name = "3-21++G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    N   -1.139085  3.491694  4.647391
      2    H    0.379401  0.620599
      3    H    0.379401  0.620599
      4    H    0.380283  0.619717

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 4 1 ]

  The following keywords in "basis1_nh3scf321ppgcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.22 0.23
  NAO:                        0.01 0.02
  calc:                       0.13 0.12
    compute gradient:         0.04 0.04
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.04 0.03
        contribution:         0.03 0.02
          start thread:       0.03 0.02
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.09 0.08
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.01
      fock:                   0.05 0.06
        accum:                0.00 0.00
        ao_gmat:              0.04 0.04
          start thread:       0.04 0.04
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.08 0.09
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:23 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf321ppgcs.qci0000644001335200001440000000344410250460726023314 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
3-21++G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf321ppgscs.in0000644001335200001440000000305610250460726023330 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     N     [     0.000000000000     0.252365857000     0.000000000000 ]
     H     [    -0.486150513000    -0.084121957000     0.824716866000 ]
     H     [    -0.486150513000    -0.084121957000    -0.824716866000 ]
     H     [     0.952301025000    -0.084121957000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21++G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf321ppgscs.out0000644001335200001440000002153510250460726023533 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n78
  Start Time: Sun Jan  9 18:47:20 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21PPgS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     2
      Maximum orthogonalization residual = 2.16204
      Minimum orthogonalization residual = 0.270539
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978937 bytes
      nuclear repulsion energy =   11.9274502439

                       802 integrals
      iter     1 energy =  -55.2019607415 delta = 5.97534e-01
                       802 integrals
      iter     2 energy =  -55.4392428450 delta = 1.84249e-01
                       802 integrals
      iter     3 energy =  -55.4516791940 delta = 4.62186e-02
                       802 integrals
      iter     4 energy =  -55.4526444791 delta = 1.64315e-02
                       802 integrals
      iter     5 energy =  -55.4526850309 delta = 3.57988e-03
                       802 integrals
      iter     6 energy =  -55.4526875619 delta = 9.97984e-04
                       802 integrals
      iter     7 energy =  -55.4526875628 delta = 1.81651e-05

      HOMO is     4  A' =  -0.343041
      LUMO is     5  A' =   0.628812

      total scf energy =  -55.4526875628

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            16     6
        Maximum orthogonalization residual = 5.95121
        Minimum orthogonalization residual = 0.0155083
        The number of electrons in the projected density = 9.97544

  docc = [ 4 1 ]
  nbasis = 22

  Molecular formula H3N

  MPQC options:
    matrixkit     = 
    filename      = basis1_nh3scf321ppgscs
    restart_file  = basis1_nh3scf321ppgscs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 28243 bytes
  integral cache = 31967709 bytes
  nuclear repulsion energy =   11.9274502439

                 25558 integrals
  iter     1 energy =  -55.8060783401 delta = 1.73738e-01
                 25558 integrals
  iter     2 energy =  -55.8797184435 delta = 2.57013e-02
                 25558 integrals
  iter     3 energy =  -55.8887218388 delta = 8.54555e-03
                 25554 integrals
  iter     4 energy =  -55.8905116043 delta = 3.37241e-03
                 25554 integrals
  iter     5 energy =  -55.8909704357 delta = 2.60254e-03
                 25558 integrals
  iter     6 energy =  -55.8909801711 delta = 3.79500e-04
                 25558 integrals
  iter     7 energy =  -55.8909804023 delta = 5.85148e-05
                 25558 integrals
  iter     8 energy =  -55.8909804241 delta = 2.21674e-05
                 25554 integrals
  iter     9 energy =  -55.8909804253 delta = 4.86628e-06
                 25558 integrals
  iter    10 energy =  -55.8909804255 delta = 1.67665e-06
                 25558 integrals
  iter    11 energy =  -55.8909804255 delta = 6.43729e-08

  HOMO is     4  A' =  -0.416262
  LUMO is     5  A' =   0.042299

  total scf energy =  -55.8909804255

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   N   0.0061264424   0.0199545312   0.0000000000
       2   H  -0.0035270830  -0.0073218296   0.0026793025
       3   H  -0.0035270830  -0.0073218296  -0.0026793025
       4   H   0.0009277235  -0.0053108719  -0.0000000000
Value of the MolecularEnergy:  -55.8909804255


  Gradient of the MolecularEnergy:
      1    0.0081666507
      2   -0.0040831548
      3    0.0072317797
      4   -0.0003068478

  Function Parameters:
    value_accuracy    = 8.957957e-09 (1.000000e-08) (computed)
    gradient_accuracy = 8.957957e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3N
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.0000000000     0.2523658570     0.0000000000]
         2     H [   -0.4861505130    -0.0841219570     0.8247168660]
         3     H [   -0.4861505130    -0.0841219570    -0.8247168660]
         4     H [    0.9523010250    -0.0841219570     0.0000000000]
      }
    )
    Atomic Masses:
       14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.01475    1    2         N-H
      STRE       s2     1.01475    1    3         N-H
      STRE       s3     1.01000    1    4         N-H
    Bends:
      BEND       b1   108.72635    2    1    3      H-N-H
      BEND       b2   109.95245    2    1    4      H-N-H
      BEND       b3   109.95245    3    1    4      H-N-H
    Out of Plane:
      OUT        o1    54.75160    2    1    3    4   H-N-H-H
      OUT        o2   -54.75160    3    1    2    4   H-N-H-H
      OUT        o3    54.14939    4    1    2    3   H-N-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 22
    nshell = 13
    nprim  = 19
    name = "3-21++G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    N   -1.139085  3.491694  4.647391
      2    H    0.379401  0.620599
      3    H    0.379401  0.620599
      4    H    0.380283  0.619717

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 4 1 ]

  The following keywords in "basis1_nh3scf321ppgscs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.21 0.23
  NAO:                        0.02 0.02
  calc:                       0.12 0.12
    compute gradient:         0.04 0.04
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.03 0.03
        contribution:         0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.08 0.08
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.08 0.06
        accum:                0.00 0.00
        ao_gmat:              0.03 0.04
          start thread:       0.03 0.04
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.03 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01
  input:                      0.07 0.09
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:20 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf321ppgscs.qci0000644001335200001440000000344510250460726023500 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
3-21++G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf431gcs.in0000644001335200001440000000305310250460726022604 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     N     [     0.000000000000     0.252365857000     0.000000000000 ]
     H     [    -0.486150513000    -0.084121957000     0.824716866000 ]
     H     [    -0.486150513000    -0.084121957000    -0.824716866000 ]
     H     [     0.952301025000    -0.084121957000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "4-31G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf431gcs.out0000644001335200001440000002165110250460726023011 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n119
  Start Time: Sun Jan  9 18:47:16 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/4-31g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     2
      Maximum orthogonalization residual = 2.16204
      Minimum orthogonalization residual = 0.270539
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978937 bytes
      nuclear repulsion energy =   11.9274502439

                       802 integrals
      iter     1 energy =  -55.2019607415 delta = 5.97534e-01
                       802 integrals
      iter     2 energy =  -55.4392428450 delta = 1.84249e-01
                       802 integrals
      iter     3 energy =  -55.4516791940 delta = 4.62186e-02
                       802 integrals
      iter     4 energy =  -55.4526444791 delta = 1.64315e-02
                       802 integrals
      iter     5 energy =  -55.4526850309 delta = 3.57988e-03
                       802 integrals
      iter     6 energy =  -55.4526875619 delta = 9.97984e-04
                       802 integrals
      iter     7 energy =  -55.4526875628 delta = 1.81651e-05

      HOMO is     4  A' =  -0.343041
      LUMO is     5  A' =   0.628812

      total scf energy =  -55.4526875628

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            11     4
        Maximum orthogonalization residual = 3.91367
        Minimum orthogonalization residual = 0.0472351
        The number of electrons in the projected density = 9.97385

  docc = [ 4 1 ]
  nbasis = 15

  Molecular formula H3N

  MPQC options:
    matrixkit     = 
    filename      = basis1_nh3scf431gcs
    restart_file  = basis1_nh3scf431gcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 30349 bytes
  integral cache = 31967731 bytes
  nuclear repulsion energy =   11.9274502439

                  6466 integrals
  iter     1 energy =  -56.0242768295 delta = 2.50335e-01
                  6466 integrals
  iter     2 energy =  -56.0952757926 delta = 4.13347e-02
                  6466 integrals
  iter     3 energy =  -56.1028345999 delta = 1.12292e-02
                  6462 integrals
  iter     4 energy =  -56.1041491991 delta = 5.28329e-03
                  6466 integrals
  iter     5 energy =  -56.1043320377 delta = 2.51180e-03
                  6462 integrals
  iter     6 energy =  -56.1043345418 delta = 2.88245e-04
                  6466 integrals
  iter     7 energy =  -56.1043346256 delta = 6.11402e-05
                  6466 integrals
  iter     8 energy =  -56.1043346408 delta = 4.00783e-05
                  6466 integrals
  iter     9 energy =  -56.1043346409 delta = 3.89035e-06
                  6466 integrals
  iter    10 energy =  -56.1043346409 delta = 5.92305e-07
                  6466 integrals
  iter    11 energy =  -56.1043346409 delta = 4.23869e-08
                  6462 integrals
  iter    12 energy =  -56.1043346409 delta = 1.04381e-08

  HOMO is     4  A' =  -0.406023
  LUMO is     5  A' =   0.222697

  total scf energy =  -56.1043346409

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   N   0.0061324949   0.0264444466  -0.0000000000
       2   H  -0.0068670296  -0.0094708035   0.0084206024
       3   H  -0.0068670296  -0.0094708035  -0.0084206024
       4   H   0.0076015643  -0.0075028397   0.0000000000
Value of the MolecularEnergy:  -56.1043346409


  Gradient of the MolecularEnergy:
      1    0.0104842753
      2   -0.0040945123
      3    0.0191221264
      4   -0.0001547800

  Function Parameters:
    value_accuracy    = 6.222843e-10 (1.000000e-08) (computed)
    gradient_accuracy = 6.222843e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3N
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.0000000000     0.2523658570     0.0000000000]
         2     H [   -0.4861505130    -0.0841219570     0.8247168660]
         3     H [   -0.4861505130    -0.0841219570    -0.8247168660]
         4     H [    0.9523010250    -0.0841219570     0.0000000000]
      }
    )
    Atomic Masses:
       14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.01475    1    2         N-H
      STRE       s2     1.01475    1    3         N-H
      STRE       s3     1.01000    1    4         N-H
    Bends:
      BEND       b1   108.72635    2    1    3      H-N-H
      BEND       b2   109.95245    2    1    4      H-N-H
      BEND       b3   109.95245    3    1    4      H-N-H
    Out of Plane:
      OUT        o1    54.75160    2    1    3    4   H-N-H-H
      OUT        o2   -54.75160    3    1    2    4   H-N-H-H
      OUT        o3    54.14939    4    1    2    3   H-N-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 15
    nshell = 9
    nprim  = 20
    name = "4-31G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    N   -1.143684  3.498894  4.644790
      2    H    0.380937  0.619063
      3    H    0.380937  0.619063
      4    H    0.381811  0.618189

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 4 1 ]

  The following keywords in "basis1_nh3scf431gcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.16 0.19
  NAO:                        0.01 0.01
  calc:                       0.08 0.08
    compute gradient:         0.03 0.03
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.02 0.03
        contribution:         0.02 0.02
          start thread:       0.01 0.02
          stop thread:        0.00 0.00
        setup:                0.00 0.01
    vector:                   0.05 0.05
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.01
      fock:                   0.03 0.03
        accum:                0.00 0.00
        ao_gmat:              0.01 0.02
          start thread:       0.01 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01
  input:                      0.07 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:16 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf431gcs.qci0000644001335200001440000000344210250460726022754 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
4-31G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf6311gcs.in0000644001335200001440000000305410250460726022670 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     N     [     0.000000000000     0.252365857000     0.000000000000 ]
     H     [    -0.486150513000    -0.084121957000     0.824716866000 ]
     H     [    -0.486150513000    -0.084121957000    -0.824716866000 ]
     H     [     0.952301025000    -0.084121957000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf6311gcs.out0000644001335200001440000002152310250460726023072 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n114
  Start Time: Sun Jan  9 18:47:24 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     2
      Maximum orthogonalization residual = 2.16204
      Minimum orthogonalization residual = 0.270539
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978937 bytes
      nuclear repulsion energy =   11.9274502439

                       802 integrals
      iter     1 energy =  -55.2019607415 delta = 5.97534e-01
                       802 integrals
      iter     2 energy =  -55.4392428450 delta = 1.84249e-01
                       802 integrals
      iter     3 energy =  -55.4516791940 delta = 4.62186e-02
                       802 integrals
      iter     4 energy =  -55.4526444791 delta = 1.64315e-02
                       802 integrals
      iter     5 energy =  -55.4526850309 delta = 3.57988e-03
                       802 integrals
      iter     6 energy =  -55.4526875619 delta = 9.97984e-04
                       802 integrals
      iter     7 energy =  -55.4526875628 delta = 1.81651e-05

      HOMO is     4  A' =  -0.343041
      LUMO is     5  A' =   0.628812

      total scf energy =  -55.4526875628

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            16     6
        Maximum orthogonalization residual = 5.11777
        Minimum orthogonalization residual = 0.0334822
        The number of electrons in the projected density = 9.9949

  docc = [ 4 1 ]
  nbasis = 22

  Molecular formula H3N

  MPQC options:
    matrixkit     = 
    filename      = basis1_nh3scf6311gcs
    restart_file  = basis1_nh3scf6311gcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 45883 bytes
  integral cache = 31950069 bytes
  nuclear repulsion energy =   11.9274502439

                 25513 integrals
  iter     1 energy =  -56.0358042773 delta = 1.16889e-01
                 25554 integrals
  iter     2 energy =  -56.1715145457 delta = 3.92548e-02
                 25546 integrals
  iter     3 energy =  -56.1783720572 delta = 8.64164e-03
                 25558 integrals
  iter     4 energy =  -56.1791687595 delta = 3.32820e-03
                 25549 integrals
  iter     5 energy =  -56.1792539334 delta = 7.39233e-04
                 25528 integrals
  iter     6 energy =  -56.1792662850 delta = 4.55797e-04
                 25558 integrals
  iter     7 energy =  -56.1792664708 delta = 4.28443e-05
                 25543 integrals
  iter     8 energy =  -56.1792664847 delta = 1.38342e-05
                 25511 integrals
  iter     9 energy =  -56.1792664864 delta = 7.11394e-06
                 25558 integrals
  iter    10 energy =  -56.1792664867 delta = 5.67456e-07
                 25558 integrals
  iter    11 energy =  -56.1792664867 delta = 5.45451e-08

  HOMO is     4  A' =  -0.411091
  LUMO is     5  A' =   0.152388

  total scf energy =  -56.1792664867

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   N   0.0061251027   0.0245621042   0.0000000000
       2   H  -0.0076247663  -0.0088468533   0.0097074316
       3   H  -0.0076247663  -0.0088468533  -0.0097074316
       4   H   0.0091244300  -0.0068683976  -0.0000000000
Value of the MolecularEnergy:  -56.1792664867


  Gradient of the MolecularEnergy:
      1    0.0096065742
      2   -0.0040911536
      3    0.0214506646
      4   -0.0001372068

  Function Parameters:
    value_accuracy    = 6.073992e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.073992e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3N
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.0000000000     0.2523658570     0.0000000000]
         2     H [   -0.4861505130    -0.0841219570     0.8247168660]
         3     H [   -0.4861505130    -0.0841219570    -0.8247168660]
         4     H [    0.9523010250    -0.0841219570     0.0000000000]
      }
    )
    Atomic Masses:
       14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.01475    1    2         N-H
      STRE       s2     1.01475    1    3         N-H
      STRE       s3     1.01000    1    4         N-H
    Bends:
      BEND       b1   108.72635    2    1    3      H-N-H
      BEND       b2   109.95245    2    1    4      H-N-H
      BEND       b3   109.95245    3    1    4      H-N-H
    Out of Plane:
      OUT        o1    54.75160    2    1    3    4   H-N-H-H
      OUT        o2   -54.75160    3    1    2    4   H-N-H-H
      OUT        o3    54.14939    4    1    2    3   H-N-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 22
    nshell = 13
    nprim  = 26
    name = "6-311G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    N   -1.014178  3.477413  4.536765
      2    H    0.337668  0.662332
      3    H    0.337668  0.662332
      4    H    0.338841  0.661159

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 4 1 ]

  The following keywords in "basis1_nh3scf6311gcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.27 0.30
  NAO:                        0.02 0.02
  calc:                       0.17 0.17
    compute gradient:         0.07 0.07
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.06 0.06
        contribution:         0.05 0.05
          start thread:       0.05 0.05
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.10 0.10
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.07 0.08
        accum:                0.00 0.00
        ao_gmat:              0.04 0.05
          start thread:       0.04 0.05
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.08 0.11
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:47:24 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf6311gcs.qci0000644001335200001440000000344310250460727023041 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-311G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf6311gscs.in0000644001335200001440000000305510250460727023055 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     N     [     0.000000000000     0.252365857000     0.000000000000 ]
     H     [    -0.486150513000    -0.084121957000     0.824716866000 ]
     H     [    -0.486150513000    -0.084121957000    -0.824716866000 ]
     H     [     0.952301025000    -0.084121957000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf6311gscs.out0000644001335200001440000002171010250460727023254 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n113
  Start Time: Sun Jan  9 18:48:25 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     2
      Maximum orthogonalization residual = 2.16204
      Minimum orthogonalization residual = 0.270539
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978937 bytes
      nuclear repulsion energy =   11.9274502439

                       802 integrals
      iter     1 energy =  -55.2019607415 delta = 5.97534e-01
                       802 integrals
      iter     2 energy =  -55.4392428450 delta = 1.84249e-01
                       802 integrals
      iter     3 energy =  -55.4516791940 delta = 4.62186e-02
                       802 integrals
      iter     4 energy =  -55.4526444791 delta = 1.64315e-02
                       802 integrals
      iter     5 energy =  -55.4526850309 delta = 3.57988e-03
                       802 integrals
      iter     6 energy =  -55.4526875619 delta = 9.97984e-04
                       802 integrals
      iter     7 energy =  -55.4526875628 delta = 1.81651e-05

      HOMO is     4  A' =  -0.343041
      LUMO is     5  A' =   0.628812

      total scf energy =  -55.4526875628

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            19     8
        Maximum orthogonalization residual = 5.12134
        Minimum orthogonalization residual = 0.0321051
        The number of electrons in the projected density = 9.9949

  docc = [ 4 1 ]
  nbasis = 27

  Molecular formula H3N

  MPQC options:
    matrixkit     = 
    filename      = basis1_nh3scf6311gscs
    restart_file  = basis1_nh3scf6311gscs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 138889 bytes
  integral cache = 31855063 bytes
  nuclear repulsion energy =   11.9274502439

                 59638 integrals
  iter     1 energy =  -56.0364841417 delta = 9.56338e-02
                 60439 integrals
  iter     2 energy =  -56.1921220797 delta = 3.23357e-02
                 60424 integrals
  iter     3 energy =  -56.1990265145 delta = 6.60873e-03
                 60443 integrals
  iter     4 energy =  -56.1998189258 delta = 2.52588e-03
                 60424 integrals
  iter     5 energy =  -56.1998927334 delta = 5.65338e-04
                 60353 integrals
  iter     6 energy =  -56.1999038165 delta = 3.14936e-04
                 60443 integrals
  iter     7 energy =  -56.1999041256 delta = 4.46059e-05
                 60434 integrals
  iter     8 energy =  -56.1999041899 delta = 2.80567e-05
                 60424 integrals
  iter     9 energy =  -56.1999041942 delta = 9.29248e-06
                 60443 integrals
  iter    10 energy =  -56.1999041943 delta = 8.46373e-07
                 60415 integrals
  iter    11 energy =  -56.1999041943 delta = 1.88342e-07
                 60443 integrals
  iter    12 energy =  -56.1999041943 delta = 1.67345e-08

  HOMO is     4  A' =  -0.413974
  LUMO is     5  A' =   0.156194

  total scf energy =  -56.1999041943

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   N   0.0062001653   0.0044510705  -0.0000000000
       2   H  -0.0098569714  -0.0021985584   0.0136419996
       3   H  -0.0098569714  -0.0021985584  -0.0136419996
       4   H   0.0135137775  -0.0000539536  -0.0000000000
Value of the MolecularEnergy:  -56.1999041943


  Gradient of the MolecularEnergy:
      1    0.0009226845
      2   -0.0041557068
      3    0.0268333657
      4    0.0001370610

  Function Parameters:
    value_accuracy    = 2.148778e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.148778e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3N
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.0000000000     0.2523658570     0.0000000000]
         2     H [   -0.4861505130    -0.0841219570     0.8247168660]
         3     H [   -0.4861505130    -0.0841219570    -0.8247168660]
         4     H [    0.9523010250    -0.0841219570     0.0000000000]
      }
    )
    Atomic Masses:
       14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.01475    1    2         N-H
      STRE       s2     1.01475    1    3         N-H
      STRE       s3     1.01000    1    4         N-H
    Bends:
      BEND       b1   108.72635    2    1    3      H-N-H
      BEND       b2   109.95245    2    1    4      H-N-H
      BEND       b3   109.95245    3    1    4      H-N-H
    Out of Plane:
      OUT        o1    54.75160    2    1    3    4   H-N-H-H
      OUT        o2   -54.75160    3    1    2    4   H-N-H-H
      OUT        o3    54.14939    4    1    2    3   H-N-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 27
    nshell = 14
    nprim  = 27
    name = "6-311G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    N   -1.002764  3.474853  4.517383  0.010528
      2    H    0.333909  0.666091
      3    H    0.333909  0.666091
      4    H    0.334946  0.665054

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 4 1 ]

  The following keywords in "basis1_nh3scf6311gscs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.36 0.38
  NAO:                        0.02 0.02
  calc:                       0.26 0.26
    compute gradient:         0.10 0.10
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.09 0.09
        contribution:         0.07 0.07
          start thread:       0.07 0.07
          stop thread:        0.00 0.00
        setup:                0.02 0.02
    vector:                   0.16 0.16
      density:                0.01 0.00
      evals:                  0.00 0.01
      extrap:                 0.00 0.01
      fock:                   0.15 0.14
        accum:                0.00 0.00
        ao_gmat:              0.05 0.10
          start thread:       0.05 0.10
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.08 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.02
  input:                      0.08 0.10
    vector:                   0.01 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:48:26 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf6311gscs.qci0000644001335200001440000000344410250460727023225 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-311G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf6311gsscs.in0000644001335200001440000000305610250460727023241 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     N     [     0.000000000000     0.252365857000     0.000000000000 ]
     H     [    -0.486150513000    -0.084121957000     0.824716866000 ]
     H     [    -0.486150513000    -0.084121957000    -0.824716866000 ]
     H     [     0.952301025000    -0.084121957000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf6311gsscs.out0000644001335200001440000002210510250460727023436 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n81
  Start Time: Sun Jan  9 18:48:31 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311gSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     2
      Maximum orthogonalization residual = 2.16204
      Minimum orthogonalization residual = 0.270539
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978937 bytes
      nuclear repulsion energy =   11.9274502439

                       802 integrals
      iter     1 energy =  -55.2019607415 delta = 5.97534e-01
                       802 integrals
      iter     2 energy =  -55.4392428450 delta = 1.84249e-01
                       802 integrals
      iter     3 energy =  -55.4516791940 delta = 4.62186e-02
                       802 integrals
      iter     4 energy =  -55.4526444791 delta = 1.64315e-02
                       802 integrals
      iter     5 energy =  -55.4526850309 delta = 3.57988e-03
                       802 integrals
      iter     6 energy =  -55.4526875619 delta = 9.97984e-04
                       802 integrals
      iter     7 energy =  -55.4526875628 delta = 1.81651e-05

      HOMO is     4  A' =  -0.343041
      LUMO is     5  A' =   0.628812

      total scf energy =  -55.4526875628

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            24    12
        Maximum orthogonalization residual = 5.28629
        Minimum orthogonalization residual = 0.013583
        The number of electrons in the projected density = 9.99514

  docc = [ 4 1 ]
  nbasis = 36

  Molecular formula H3N

  MPQC options:
    matrixkit     = 
    filename      = basis1_nh3scf6311gsscs
    restart_file  = basis1_nh3scf6311gsscs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 148537 bytes
  integral cache = 31840807 bytes
  nuclear repulsion energy =   11.9274502439

                156104 integrals
  iter     1 energy =  -56.0374749718 delta = 7.09252e-02
                156401 integrals
  iter     2 energy =  -56.2014637837 delta = 2.33439e-02
                156397 integrals
  iter     3 energy =  -56.2086109065 delta = 4.66940e-03
                156401 integrals
  iter     4 energy =  -56.2094327289 delta = 1.87329e-03
                156397 integrals
  iter     5 energy =  -56.2095213371 delta = 5.05564e-04
                156352 integrals
  iter     6 energy =  -56.2095330599 delta = 2.41175e-04
                156401 integrals
  iter     7 energy =  -56.2095333404 delta = 2.94529e-05
                156397 integrals
  iter     8 energy =  -56.2095333921 delta = 1.64817e-05
                156374 integrals
  iter     9 energy =  -56.2095333977 delta = 6.66698e-06
                156401 integrals
  iter    10 energy =  -56.2095333978 delta = 1.36652e-06
                156351 integrals
  iter    11 energy =  -56.2095333979 delta = 1.82708e-07
                156401 integrals
  iter    12 energy =  -56.2095333979 delta = 5.37759e-08
                156356 integrals
  iter    13 energy =  -56.2095333979 delta = 1.69174e-08

  HOMO is     4  A' =  -0.414120
  LUMO is     5  A' =   0.157501

  total scf energy =  -56.2095333979

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   N   0.0060343802   0.0037747439  -0.0000000000
       2   H  -0.0088094485  -0.0019552929   0.0120737076
       3   H  -0.0088094485  -0.0019552929  -0.0120737076
       4   H   0.0115845169   0.0001358418  -0.0000000000
Value of the MolecularEnergy:  -56.2095333979


  Gradient of the MolecularEnergy:
      1    0.0007534560
      2   -0.0040479540
      3    0.0235651744
      4    0.0002510394

  Function Parameters:
    value_accuracy    = 1.425333e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.425333e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3N
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.0000000000     0.2523658570     0.0000000000]
         2     H [   -0.4861505130    -0.0841219570     0.8247168660]
         3     H [   -0.4861505130    -0.0841219570    -0.8247168660]
         4     H [    0.9523010250    -0.0841219570     0.0000000000]
      }
    )
    Atomic Masses:
       14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.01475    1    2         N-H
      STRE       s2     1.01475    1    3         N-H
      STRE       s3     1.01000    1    4         N-H
    Bends:
      BEND       b1   108.72635    2    1    3      H-N-H
      BEND       b2   109.95245    2    1    4      H-N-H
      BEND       b3   109.95245    3    1    4      H-N-H
    Out of Plane:
      OUT        o1    54.75160    2    1    3    4   H-N-H-H
      OUT        o2   -54.75160    3    1    2    4   H-N-H-H
      OUT        o3    54.14939    4    1    2    3   H-N-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 36
    nshell = 17
    nprim  = 30
    name = "6-311G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    N   -1.013733  3.473526  4.529544  0.010664
      2    H    0.337594  0.661152  0.001255
      3    H    0.337594  0.661152  0.001255
      4    H    0.338546  0.660208  0.001246

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 4 1 ]

  The following keywords in "basis1_nh3scf6311gsscs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.65 0.67
  NAO:                        0.03 0.03
  calc:                       0.53 0.53
    compute gradient:         0.20 0.20
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.00 0.01
      two electron gradient:  0.18 0.18
        contribution:         0.16 0.16
          start thread:       0.16 0.16
          stop thread:        0.00 0.00
        setup:                0.02 0.02
    vector:                   0.33 0.33
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.00 0.01
      fock:                   0.32 0.30
        accum:                0.00 0.00
        ao_gmat:              0.31 0.25
          start thread:       0.31 0.25
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.01
        setup:                0.01 0.02
        sum:                  0.00 0.00
        symm:                 0.00 0.02
  input:                      0.09 0.11
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:32 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf6311gsscs.qci0000644001335200001440000000344510250460727023411 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-311G**
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf6311ppgsscs.in0000644001335200001440000000306010250460727023574 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     N     [     0.000000000000     0.252365857000     0.000000000000 ]
     H     [    -0.486150513000    -0.084121957000     0.824716866000 ]
     H     [    -0.486150513000    -0.084121957000    -0.824716866000 ]
     H     [     0.952301025000    -0.084121957000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf6311ppgsscs.out0000644001335200001440000002212210250460727023775 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n116
  Start Time: Sun Jan  9 18:47:10 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311PPgSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     2
      Maximum orthogonalization residual = 2.16204
      Minimum orthogonalization residual = 0.270539
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978937 bytes
      nuclear repulsion energy =   11.9274502439

                       802 integrals
      iter     1 energy =  -55.2019607415 delta = 5.97534e-01
                       802 integrals
      iter     2 energy =  -55.4392428450 delta = 1.84249e-01
                       802 integrals
      iter     3 energy =  -55.4516791940 delta = 4.62186e-02
                       802 integrals
      iter     4 energy =  -55.4526444791 delta = 1.64315e-02
                       802 integrals
      iter     5 energy =  -55.4526850309 delta = 3.57988e-03
                       802 integrals
      iter     6 energy =  -55.4526875619 delta = 9.97984e-04
                       802 integrals
      iter     7 energy =  -55.4526875628 delta = 1.81651e-05

      HOMO is     4  A' =  -0.343041
      LUMO is     5  A' =   0.628812

      total scf energy =  -55.4526875628

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            29    14
        Maximum orthogonalization residual = 7.71491
        Minimum orthogonalization residual = 0.00284011
        The number of electrons in the projected density = 9.99622

  docc = [ 4 1 ]
  nbasis = 43

  Molecular formula H3N

  MPQC options:
    matrixkit     = 
    filename      = basis1_nh3scf6311ppgsscs
    restart_file  = basis1_nh3scf6311ppgsscs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 162983 bytes
  integral cache = 31821881 bytes
  nuclear repulsion energy =   11.9274502439

                307969 integrals
  iter     1 energy =  -56.0421020602 delta = 5.98240e-02
                307973 integrals
  iter     2 energy =  -56.2036538880 delta = 1.88370e-02
                307973 integrals
  iter     3 energy =  -56.2124772682 delta = 3.96040e-03
                307973 integrals
  iter     4 energy =  -56.2138848246 delta = 1.70936e-03
                307969 integrals
  iter     5 energy =  -56.2140815482 delta = 6.61312e-04
                307969 integrals
  iter     6 energy =  -56.2141040561 delta = 2.64677e-04
                307973 integrals
  iter     7 energy =  -56.2141047329 delta = 4.75218e-05
                307969 integrals
  iter     8 energy =  -56.2141048078 delta = 1.47451e-05
                307973 integrals
  iter     9 energy =  -56.2141048131 delta = 4.42674e-06
                307969 integrals
  iter    10 energy =  -56.2141048136 delta = 1.87790e-06
                307969 integrals
  iter    11 energy =  -56.2141048137 delta = 5.18775e-07
                307973 integrals
  iter    12 energy =  -56.2141048137 delta = 6.48780e-08
                307969 integrals
  iter    13 energy =  -56.2141048137 delta = 2.43902e-08

  HOMO is     4  A' =  -0.419685
  LUMO is     5  A' =   0.043835

  total scf energy =  -56.2141048137

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   N   0.0060649699   0.0068341764   0.0000000000
       2   H  -0.0084689520  -0.0029715919   0.0114902597
       3   H  -0.0084689520  -0.0029715919  -0.0114902597
       4   H   0.0108729341  -0.0008909927   0.0000000000
Value of the MolecularEnergy:  -56.2141048137


  Gradient of the MolecularEnergy:
      1    0.0020749051
      2   -0.0040675461
      3    0.0227351952
      4    0.0002487982

  Function Parameters:
    value_accuracy    = 2.298318e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.298318e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3N
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.0000000000     0.2523658570     0.0000000000]
         2     H [   -0.4861505130    -0.0841219570     0.8247168660]
         3     H [   -0.4861505130    -0.0841219570    -0.8247168660]
         4     H [    0.9523010250    -0.0841219570     0.0000000000]
      }
    )
    Atomic Masses:
       14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.01475    1    2         N-H
      STRE       s2     1.01475    1    3         N-H
      STRE       s3     1.01000    1    4         N-H
    Bends:
      BEND       b1   108.72635    2    1    3      H-N-H
      BEND       b2   109.95245    2    1    4      H-N-H
      BEND       b3   109.95245    3    1    4      H-N-H
    Out of Plane:
      OUT        o1    54.75160    2    1    3    4   H-N-H-H
      OUT        o2   -54.75160    3    1    2    4   H-N-H-H
      OUT        o3    54.14939    4    1    2    3   H-N-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 43
    nshell = 21
    nprim  = 34
    name = "6-311++G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    N   -1.041762  3.476076  4.555301  0.010385
      2    H    0.347007  0.651783  0.001211
      3    H    0.347007  0.651783  0.001211
      4    H    0.347748  0.651052  0.001200

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 4 1 ]

  The following keywords in "basis1_nh3scf6311ppgsscs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         1.12 1.12
  NAO:                        0.04 0.04
  calc:                       0.98 0.98
    compute gradient:         0.34 0.33
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  0.31 0.30
        contribution:         0.28 0.27
          start thread:       0.28 0.27
          stop thread:        0.00 0.00
        setup:                0.03 0.03
    vector:                   0.64 0.64
      density:                0.01 0.00
      evals:                  0.00 0.01
      extrap:                 0.00 0.01
      fock:                   0.62 0.60
        accum:                0.00 0.00
        ao_gmat:              0.50 0.54
          start thread:       0.50 0.54
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.01
        setup:                0.12 0.02
        sum:                  0.00 0.00
        symm:                 0.00 0.03
  input:                      0.10 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:47:11 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf6311ppgsscs.qci0000644001335200001440000000344710250460727023753 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-311++G**
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf631gcs.in0000644001335200001440000000305310250460727022607 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     N     [     0.000000000000     0.252365857000     0.000000000000 ]
     H     [    -0.486150513000    -0.084121957000     0.824716866000 ]
     H     [    -0.486150513000    -0.084121957000    -0.824716866000 ]
     H     [     0.952301025000    -0.084121957000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf631gcs.out0000644001335200001440000002165110250460727023014 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n111
  Start Time: Sun Jan  9 18:49:14 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     2
      Maximum orthogonalization residual = 2.16204
      Minimum orthogonalization residual = 0.270539
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978937 bytes
      nuclear repulsion energy =   11.9274502439

                       802 integrals
      iter     1 energy =  -55.2019607415 delta = 5.97534e-01
                       802 integrals
      iter     2 energy =  -55.4392428450 delta = 1.84249e-01
                       802 integrals
      iter     3 energy =  -55.4516791940 delta = 4.62186e-02
                       802 integrals
      iter     4 energy =  -55.4526444791 delta = 1.64315e-02
                       802 integrals
      iter     5 energy =  -55.4526850309 delta = 3.57988e-03
                       802 integrals
      iter     6 energy =  -55.4526875619 delta = 9.97984e-04
                       802 integrals
      iter     7 energy =  -55.4526875628 delta = 1.81651e-05

      HOMO is     4  A' =  -0.343041
      LUMO is     5  A' =   0.628812

      total scf energy =  -55.4526875628

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            11     4
        Maximum orthogonalization residual = 3.95006
        Minimum orthogonalization residual = 0.0417401
        The number of electrons in the projected density = 9.97476

  docc = [ 4 1 ]
  nbasis = 15

  Molecular formula H3N

  MPQC options:
    matrixkit     = 
    filename      = basis1_nh3scf631gcs
    restart_file  = basis1_nh3scf631gcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 35053 bytes
  integral cache = 31963027 bytes
  nuclear repulsion energy =   11.9274502439

                  6466 integrals
  iter     1 energy =  -56.0787983039 delta = 2.53584e-01
                  6466 integrals
  iter     2 energy =  -56.1530560162 delta = 4.36524e-02
                  6466 integrals
  iter     3 energy =  -56.1613169987 delta = 1.22691e-02
                  6466 integrals
  iter     4 energy =  -56.1627954020 delta = 5.83349e-03
                  6466 integrals
  iter     5 energy =  -56.1630119649 delta = 2.80952e-03
                  6462 integrals
  iter     6 energy =  -56.1630152317 delta = 3.42603e-04
                  6466 integrals
  iter     7 energy =  -56.1630153255 delta = 6.46863e-05
                  6466 integrals
  iter     8 energy =  -56.1630153419 delta = 4.20965e-05
                  6466 integrals
  iter     9 energy =  -56.1630153421 delta = 4.54936e-06
                  6466 integrals
  iter    10 energy =  -56.1630153421 delta = 6.71670e-07
                  6466 integrals
  iter    11 energy =  -56.1630153421 delta = 4.91957e-08
                  6462 integrals
  iter    12 energy =  -56.1630153421 delta = 1.21493e-08

  HOMO is     4  A' =  -0.407222
  LUMO is     5  A' =   0.217693

  total scf energy =  -56.1630153421

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   N   0.0061982070   0.0271476224  -0.0000000000
       2   H  -0.0067581336  -0.0097112517   0.0082385723
       3   H  -0.0067581336  -0.0097112517  -0.0082385723
       4   H   0.0073180602  -0.0077251190  -0.0000000000
Value of the MolecularEnergy:  -56.1630153421


  Gradient of the MolecularEnergy:
      1    0.0107926713
      2   -0.0041393508
      3    0.0187996522
      4   -0.0001213587

  Function Parameters:
    value_accuracy    = 7.051146e-10 (1.000000e-08) (computed)
    gradient_accuracy = 7.051146e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3N
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.0000000000     0.2523658570     0.0000000000]
         2     H [   -0.4861505130    -0.0841219570     0.8247168660]
         3     H [   -0.4861505130    -0.0841219570    -0.8247168660]
         4     H [    0.9523010250    -0.0841219570     0.0000000000]
      }
    )
    Atomic Masses:
       14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.01475    1    2         N-H
      STRE       s2     1.01475    1    3         N-H
      STRE       s3     1.01000    1    4         N-H
    Bends:
      BEND       b1   108.72635    2    1    3      H-N-H
      BEND       b2   109.95245    2    1    4      H-N-H
      BEND       b3   109.95245    3    1    4      H-N-H
    Out of Plane:
      OUT        o1    54.75160    2    1    3    4   H-N-H-H
      OUT        o2   -54.75160    3    1    2    4   H-N-H-H
      OUT        o3    54.14939    4    1    2    3   H-N-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 15
    nshell = 9
    nprim  = 22
    name = "6-31G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    N   -1.149240  3.498759  4.650481
      2    H    0.382818  0.617182
      3    H    0.382818  0.617182
      4    H    0.383604  0.616396

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 4 1 ]

  The following keywords in "basis1_nh3scf631gcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.20 0.23
  NAO:                        0.01 0.01
  calc:                       0.10 0.10
    compute gradient:         0.04 0.04
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.03 0.03
        contribution:         0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.06 0.06
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.01
      fock:                   0.04 0.04
        accum:                0.00 0.00
        ao_gmat:              0.03 0.02
          start thread:       0.03 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.09 0.12
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:49:14 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf631gcs.qci0000644001335200001440000000344210250460727022757 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf631gscs.in0000644001335200001440000000305410250460727022773 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     N     [     0.000000000000     0.252365857000     0.000000000000 ]
     H     [    -0.486150513000    -0.084121957000     0.824716866000 ]
     H     [    -0.486150513000    -0.084121957000    -0.824716866000 ]
     H     [     0.952301025000    -0.084121957000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf631gscs.out0000644001335200001440000002170210250460727023174 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n97
  Start Time: Sun Jan  9 18:47:15 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     2
      Maximum orthogonalization residual = 2.16204
      Minimum orthogonalization residual = 0.270539
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978937 bytes
      nuclear repulsion energy =   11.9274502439

                       802 integrals
      iter     1 energy =  -55.2019607415 delta = 5.97534e-01
                       802 integrals
      iter     2 energy =  -55.4392428450 delta = 1.84249e-01
                       802 integrals
      iter     3 energy =  -55.4516791940 delta = 4.62186e-02
                       802 integrals
      iter     4 energy =  -55.4526444791 delta = 1.64315e-02
                       802 integrals
      iter     5 energy =  -55.4526850309 delta = 3.57988e-03
                       802 integrals
      iter     6 energy =  -55.4526875619 delta = 9.97984e-04
                       802 integrals
      iter     7 energy =  -55.4526875628 delta = 1.81651e-05

      HOMO is     4  A' =  -0.343041
      LUMO is     5  A' =   0.628812

      total scf energy =  -55.4526875628

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            15     6
        Maximum orthogonalization residual = 5.21721
        Minimum orthogonalization residual = 0.0227983
        The number of electrons in the projected density = 9.9758

  docc = [ 4 1 ]
  nbasis = 21

  Molecular formula H3N

  MPQC options:
    matrixkit     = 
    filename      = basis1_nh3scf631gscs
    restart_file  = basis1_nh3scf631gscs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 127607 bytes
  integral cache = 31868697 bytes
  nuclear repulsion energy =   11.9274502439

                 26782 integrals
  iter     1 energy =  -56.0722492988 delta = 1.79547e-01
                 26782 integrals
  iter     2 energy =  -56.1743015996 delta = 3.40540e-02
                 26782 integrals
  iter     3 energy =  -56.1819468417 delta = 8.40328e-03
                 26782 integrals
  iter     4 energy =  -56.1832654908 delta = 3.88005e-03
                 26782 integrals
  iter     5 energy =  -56.1834809220 delta = 1.90262e-03
                 26778 integrals
  iter     6 energy =  -56.1834862454 delta = 3.41922e-04
                 26782 integrals
  iter     7 energy =  -56.1834866022 delta = 1.00008e-04
                 26782 integrals
  iter     8 energy =  -56.1834866691 delta = 5.97395e-05
                 26782 integrals
  iter     9 energy =  -56.1834866714 delta = 1.23661e-05
                 26782 integrals
  iter    10 energy =  -56.1834866714 delta = 1.12405e-06
                 26782 integrals
  iter    11 energy =  -56.1834866714 delta = 9.43883e-08
                 26782 integrals
  iter    12 energy =  -56.1834866714 delta = 1.58270e-08

  HOMO is     4  A' =  -0.411765
  LUMO is     5  A' =   0.221903

  total scf energy =  -56.1834866714

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   N   0.0062098645   0.0013046348  -0.0000000000
       2   H  -0.0084290429  -0.0011581722   0.0112694547
       3   H  -0.0084290429  -0.0011581722  -0.0112694547
       4   H   0.0106482214   0.0010117097  -0.0000000000
Value of the MolecularEnergy:  -56.1834866714


  Gradient of the MolecularEnergy:
      1   -0.0002262656
      2   -0.0041623340
      3    0.0217814447
      4    0.0001664811

  Function Parameters:
    value_accuracy    = 3.857935e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.857935e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3N
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.0000000000     0.2523658570     0.0000000000]
         2     H [   -0.4861505130    -0.0841219570     0.8247168660]
         3     H [   -0.4861505130    -0.0841219570    -0.8247168660]
         4     H [    0.9523010250    -0.0841219570     0.0000000000]
      }
    )
    Atomic Masses:
       14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.01475    1    2         N-H
      STRE       s2     1.01475    1    3         N-H
      STRE       s3     1.01000    1    4         N-H
    Bends:
      BEND       b1   108.72635    2    1    3      H-N-H
      BEND       b2   109.95245    2    1    4      H-N-H
      BEND       b3   109.95245    3    1    4      H-N-H
    Out of Plane:
      OUT        o1    54.75160    2    1    3    4   H-N-H-H
      OUT        o2   -54.75160    3    1    2    4   H-N-H-H
      OUT        o3    54.14939    4    1    2    3   H-N-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 21
    nshell = 10
    nprim  = 23
    name = "6-31G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    N   -1.130611  3.496558  4.624271  0.009782
      2    H    0.376643  0.623357
      3    H    0.376643  0.623357
      4    H    0.377326  0.622674

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 4 1 ]

  The following keywords in "basis1_nh3scf631gscs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.22 0.26
  NAO:                        0.01 0.01
  calc:                       0.14 0.13
    compute gradient:         0.06 0.06
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.05 0.04
        contribution:         0.03 0.03
          start thread:       0.03 0.03
          stop thread:        0.00 0.00
        setup:                0.02 0.01
    vector:                   0.08 0.08
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.06 0.06
        accum:                0.00 0.00
        ao_gmat:              0.04 0.03
          start thread:       0.04 0.03
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01
  input:                      0.07 0.12
    vector:                   0.01 0.02
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:15 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf631gscs.qci0000644001335200001440000000344310250460727023143 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf631gsscs.in0000644001335200001440000000305510250460727023157 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     N     [     0.000000000000     0.252365857000     0.000000000000 ]
     H     [    -0.486150513000    -0.084121957000     0.824716866000 ]
     H     [    -0.486150513000    -0.084121957000    -0.824716866000 ]
     H     [     0.952301025000    -0.084121957000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf631gsscs.out0000644001335200001440000002174710250460727023370 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n101
  Start Time: Sun Jan  9 18:47:16 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     2
      Maximum orthogonalization residual = 2.16204
      Minimum orthogonalization residual = 0.270539
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978937 bytes
      nuclear repulsion energy =   11.9274502439

                       802 integrals
      iter     1 energy =  -55.2019607415 delta = 5.97534e-01
                       802 integrals
      iter     2 energy =  -55.4392428450 delta = 1.84249e-01
                       802 integrals
      iter     3 energy =  -55.4516791940 delta = 4.62186e-02
                       802 integrals
      iter     4 energy =  -55.4526444791 delta = 1.64315e-02
                       802 integrals
      iter     5 energy =  -55.4526850309 delta = 3.57988e-03
                       802 integrals
      iter     6 energy =  -55.4526875619 delta = 9.97984e-04
                       802 integrals
      iter     7 energy =  -55.4526875628 delta = 1.81651e-05

      HOMO is     4  A' =  -0.343041
      LUMO is     5  A' =   0.628812

      total scf energy =  -55.4526875628

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            20    10
        Maximum orthogonalization residual = 5.39672
        Minimum orthogonalization residual = 0.0224657
        The number of electrons in the projected density = 9.97857

  docc = [ 4 1 ]
  nbasis = 30

  Molecular formula H3N

  MPQC options:
    matrixkit     = 
    filename      = basis1_nh3scf631gsscs
    restart_file  = basis1_nh3scf631gsscs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 135899 bytes
  integral cache = 31856661 bytes
  nuclear repulsion energy =   11.9274502439

                 81292 integrals
  iter     1 energy =  -56.0709723644 delta = 1.26305e-01
                 81616 integrals
  iter     2 energy =  -56.1855059478 delta = 2.44723e-02
                 81616 integrals
  iter     3 energy =  -56.1932800890 delta = 6.08202e-03
                 81288 integrals
  iter     4 energy =  -56.1944866115 delta = 2.53100e-03
                 81616 integrals
  iter     5 energy =  -56.1947052273 delta = 1.30399e-03
                 81292 integrals
  iter     6 energy =  -56.1947115684 delta = 2.65922e-04
                 81616 integrals
  iter     7 energy =  -56.1947119027 delta = 6.67679e-05
                 81535 integrals
  iter     8 energy =  -56.1947119727 delta = 4.22706e-05
                 81166 integrals
  iter     9 energy =  -56.1947119755 delta = 9.69218e-06
                 81616 integrals
  iter    10 energy =  -56.1947119756 delta = 8.88189e-07
                 81616 integrals
  iter    11 energy =  -56.1947119756 delta = 5.81587e-08
                 81616 integrals
  iter    12 energy =  -56.1947119756 delta = 1.46331e-08

  HOMO is     4  A' =  -0.411586
  LUMO is     5  A' =   0.222701

  total scf energy =  -56.1947119756

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   N   0.0061171452   0.0043283923  -0.0000000000
       2   H  -0.0088664732  -0.0021482398   0.0121381740
       3   H  -0.0088664732  -0.0021482398  -0.0121381740
       4   H   0.0116158011  -0.0000319127  -0.0000000000
Value of the MolecularEnergy:  -56.1947119756


  Gradient of the MolecularEnergy:
      1    0.0009811334
      2   -0.0041035266
      3    0.0237363232
      4    0.0002599439

  Function Parameters:
    value_accuracy    = 6.502917e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.502917e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3N
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.0000000000     0.2523658570     0.0000000000]
         2     H [   -0.4861505130    -0.0841219570     0.8247168660]
         3     H [   -0.4861505130    -0.0841219570    -0.8247168660]
         4     H [    0.9523010250    -0.0841219570     0.0000000000]
      }
    )
    Atomic Masses:
       14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.01475    1    2         N-H
      STRE       s2     1.01475    1    3         N-H
      STRE       s3     1.01000    1    4         N-H
    Bends:
      BEND       b1   108.72635    2    1    3      H-N-H
      BEND       b2   109.95245    2    1    4      H-N-H
      BEND       b3   109.95245    3    1    4      H-N-H
    Out of Plane:
      OUT        o1    54.75160    2    1    3    4   H-N-H-H
      OUT        o2   -54.75160    3    1    2    4   H-N-H-H
      OUT        o3    54.14939    4    1    2    3   H-N-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 30
    nshell = 13
    nprim  = 26
    name = "6-31G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    N   -1.151320  3.500051  4.642018  0.009252
      2    H    0.383525  0.615218  0.001257
      3    H    0.383525  0.615218  0.001257
      4    H    0.384270  0.614465  0.001265

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 4 1 ]

  The following keywords in "basis1_nh3scf631gsscs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.37 0.40
  NAO:                        0.02 0.02
  calc:                       0.27 0.26
    compute gradient:         0.12 0.11
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.09 0.10
        contribution:         0.07 0.08
          start thread:       0.07 0.08
          stop thread:        0.00 0.00
        setup:                0.02 0.02
    vector:                   0.15 0.15
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.12 0.12
        accum:                0.00 0.00
        ao_gmat:              0.09 0.09
          start thread:       0.09 0.09
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.02
  input:                      0.08 0.12
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:16 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf631gsscs.qci0000644001335200001440000000344410250460727023327 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31G**
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf631ppgcs.in0000644001335200001440000000305510250460727023151 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     N     [     0.000000000000     0.252365857000     0.000000000000 ]
     H     [    -0.486150513000    -0.084121957000     0.824716866000 ]
     H     [    -0.486150513000    -0.084121957000    -0.824716866000 ]
     H     [     0.952301025000    -0.084121957000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf631ppgcs.out0000644001335200001440000002153110250460727023351 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n120
  Start Time: Sun Jan  9 18:37:38 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPg.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     2
      Maximum orthogonalization residual = 2.16204
      Minimum orthogonalization residual = 0.270539
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978937 bytes
      nuclear repulsion energy =   11.9274502439

                       802 integrals
      iter     1 energy =  -55.2019607415 delta = 5.97534e-01
                       802 integrals
      iter     2 energy =  -55.4392428450 delta = 1.84249e-01
                       802 integrals
      iter     3 energy =  -55.4516791940 delta = 4.62186e-02
                       802 integrals
      iter     4 energy =  -55.4526444791 delta = 1.64315e-02
                       802 integrals
      iter     5 energy =  -55.4526850309 delta = 3.57988e-03
                       802 integrals
      iter     6 energy =  -55.4526875619 delta = 9.97984e-04
                       802 integrals
      iter     7 energy =  -55.4526875628 delta = 1.81651e-05

      HOMO is     4  A' =  -0.343041
      LUMO is     5  A' =   0.628812

      total scf energy =  -55.4526875628

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            16     6
        Maximum orthogonalization residual = 6.35918
        Minimum orthogonalization residual = 0.0120172
        The number of electrons in the projected density = 9.98029

  docc = [ 4 1 ]
  nbasis = 22

  Molecular formula H3N

  MPQC options:
    matrixkit     = 
    filename      = basis1_nh3scf631ppgcs
    restart_file  = basis1_nh3scf631ppgcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 45883 bytes
  integral cache = 31950069 bytes
  nuclear repulsion energy =   11.9274502439

                 25558 integrals
  iter     1 energy =  -56.0817033594 delta = 1.76104e-01
                 25558 integrals
  iter     2 energy =  -56.1572015031 delta = 2.95114e-02
                 25558 integrals
  iter     3 energy =  -56.1668145833 delta = 9.70369e-03
                 25558 integrals
  iter     4 energy =  -56.1687861884 delta = 4.33189e-03
                 25558 integrals
  iter     5 energy =  -56.1692683252 delta = 2.82421e-03
                 25558 integrals
  iter     6 energy =  -56.1692824902 delta = 5.00717e-04
                 25558 integrals
  iter     7 energy =  -56.1692827610 delta = 6.81910e-05
                 25558 integrals
  iter     8 energy =  -56.1692827878 delta = 2.45100e-05
                 25558 integrals
  iter     9 energy =  -56.1692827901 delta = 7.57718e-06
                 25558 integrals
  iter    10 energy =  -56.1692827902 delta = 1.58709e-06
                 25558 integrals
  iter    11 energy =  -56.1692827902 delta = 8.31733e-08

  HOMO is     4  A' =  -0.415122
  LUMO is     5  A' =   0.042307

  total scf energy =  -56.1692827902

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   N   0.0062507056   0.0285411391  -0.0000000000
       2   H  -0.0063963091  -0.0101786685   0.0075778640
       3   H  -0.0063963091  -0.0101786685  -0.0075778640
       4   H   0.0065419126  -0.0081838020  -0.0000000000
Value of the MolecularEnergy:  -56.1692827902


  Gradient of the MolecularEnergy:
      1    0.0114213295
      2   -0.0041727568
      3    0.0176685700
      4   -0.0001544626

  Function Parameters:
    value_accuracy    = 7.691245e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.691245e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3N
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.0000000000     0.2523658570     0.0000000000]
         2     H [   -0.4861505130    -0.0841219570     0.8247168660]
         3     H [   -0.4861505130    -0.0841219570    -0.8247168660]
         4     H [    0.9523010250    -0.0841219570     0.0000000000]
      }
    )
    Atomic Masses:
       14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.01475    1    2         N-H
      STRE       s2     1.01475    1    3         N-H
      STRE       s3     1.01000    1    4         N-H
    Bends:
      BEND       b1   108.72635    2    1    3      H-N-H
      BEND       b2   109.95245    2    1    4      H-N-H
      BEND       b3   109.95245    3    1    4      H-N-H
    Out of Plane:
      OUT        o1    54.75160    2    1    3    4   H-N-H-H
      OUT        o2   -54.75160    3    1    2    4   H-N-H-H
      OUT        o3    54.14939    4    1    2    3   H-N-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 22
    nshell = 13
    nprim  = 26
    name = "6-31++G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    N   -1.139542  3.490396  4.649145
      2    H    0.379602  0.620398
      3    H    0.379602  0.620398
      4    H    0.380337  0.619663

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 4 1 ]

  The following keywords in "basis1_nh3scf631ppgcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.26 0.29
  NAO:                        0.02 0.02
  calc:                       0.17 0.17
    compute gradient:         0.07 0.07
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.06 0.06
        contribution:         0.05 0.05
          start thread:       0.05 0.05
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.10 0.09
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.08 0.08
        accum:                0.00 0.00
        ao_gmat:              0.04 0.05
          start thread:       0.04 0.05
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01
  input:                      0.07 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:37:39 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf631ppgcs.qci0000644001335200001440000000344410250460727023321 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31++G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf631ppgscs.in0000644001335200001440000000305610250460727023335 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     N     [     0.000000000000     0.252365857000     0.000000000000 ]
     H     [    -0.486150513000    -0.084121957000     0.824716866000 ]
     H     [    -0.486150513000    -0.084121957000    -0.824716866000 ]
     H     [     0.952301025000    -0.084121957000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf631ppgscs.out0000644001335200001440000002171610250460727023541 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n118
  Start Time: Sun Jan  9 18:48:13 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPgS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     2
      Maximum orthogonalization residual = 2.16204
      Minimum orthogonalization residual = 0.270539
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978937 bytes
      nuclear repulsion energy =   11.9274502439

                       802 integrals
      iter     1 energy =  -55.2019607415 delta = 5.97534e-01
                       802 integrals
      iter     2 energy =  -55.4392428450 delta = 1.84249e-01
                       802 integrals
      iter     3 energy =  -55.4516791940 delta = 4.62186e-02
                       802 integrals
      iter     4 energy =  -55.4526444791 delta = 1.64315e-02
                       802 integrals
      iter     5 energy =  -55.4526850309 delta = 3.57988e-03
                       802 integrals
      iter     6 energy =  -55.4526875619 delta = 9.97984e-04
                       802 integrals
      iter     7 energy =  -55.4526875628 delta = 1.81651e-05

      HOMO is     4  A' =  -0.343041
      LUMO is     5  A' =   0.628812

      total scf energy =  -55.4526875628

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            20     8
        Maximum orthogonalization residual = 7.25761
        Minimum orthogonalization residual = 0.0119456
        The number of electrons in the projected density = 9.98083

  docc = [ 4 1 ]
  nbasis = 28

  Molecular formula H3N

  MPQC options:
    matrixkit     = 
    filename      = basis1_nh3scf631ppgscs
    restart_file  = basis1_nh3scf631ppgscs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 138889 bytes
  integral cache = 31854615 bytes
  nuclear repulsion energy =   11.9274502439

                 71788 integrals
  iter     1 energy =  -56.0776111930 delta = 1.36742e-01
                 71788 integrals
  iter     2 energy =  -56.1778688567 delta = 2.36845e-02
                 71788 integrals
  iter     3 energy =  -56.1870524488 delta = 7.22154e-03
                 71788 integrals
  iter     4 energy =  -56.1888061402 delta = 2.96217e-03
                 71788 integrals
  iter     5 energy =  -56.1892684924 delta = 2.01973e-03
                 71788 integrals
  iter     6 energy =  -56.1892855231 delta = 4.06450e-04
                 71788 integrals
  iter     7 energy =  -56.1892860359 delta = 6.42329e-05
                 71788 integrals
  iter     8 energy =  -56.1892860990 delta = 2.92082e-05
                 71788 integrals
  iter     9 energy =  -56.1892861035 delta = 8.97302e-06
                 71788 integrals
  iter    10 energy =  -56.1892861037 delta = 1.86980e-06
                 71788 integrals
  iter    11 energy =  -56.1892861037 delta = 1.47876e-07
                 71788 integrals
  iter    12 energy =  -56.1892861037 delta = 2.88019e-08

  HOMO is     4  A' =  -0.418878
  LUMO is     5  A' =   0.043543

  total scf energy =  -56.1892861037

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   N   0.0062581288   0.0039114699  -0.0000000000
       2   H  -0.0079939746  -0.0020267215   0.0104888377
       3   H  -0.0079939746  -0.0020267215  -0.0104888377
       4   H   0.0097298204   0.0001419730   0.0000000000
Value of the MolecularEnergy:  -56.1892861037


  Gradient of the MolecularEnergy:
      1    0.0009185812
      2   -0.0041926350
      3    0.0205427684
      4    0.0001325581

  Function Parameters:
    value_accuracy    = 5.923586e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.923586e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3N
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.0000000000     0.2523658570     0.0000000000]
         2     H [   -0.4861505130    -0.0841219570     0.8247168660]
         3     H [   -0.4861505130    -0.0841219570    -0.8247168660]
         4     H [    0.9523010250    -0.0841219570     0.0000000000]
      }
    )
    Atomic Masses:
       14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.01475    1    2         N-H
      STRE       s2     1.01475    1    3         N-H
      STRE       s3     1.01000    1    4         N-H
    Bends:
      BEND       b1   108.72635    2    1    3      H-N-H
      BEND       b2   109.95245    2    1    4      H-N-H
      BEND       b3   109.95245    3    1    4      H-N-H
    Out of Plane:
      OUT        o1    54.75160    2    1    3    4   H-N-H-H
      OUT        o2   -54.75160    3    1    2    4   H-N-H-H
      OUT        o3    54.14939    4    1    2    3   H-N-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 28
    nshell = 14
    nprim  = 27
    name = "6-31++G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    N   -1.117637  3.486776  4.620638  0.010222
      2    H    0.372343  0.627657
      3    H    0.372343  0.627657
      4    H    0.372950  0.627050

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 4 1 ]

  The following keywords in "basis1_nh3scf631ppgscs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.34 0.37
  NAO:                        0.01 0.02
  calc:                       0.25 0.25
    compute gradient:         0.10 0.10
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.08 0.08
        contribution:         0.06 0.07
          start thread:       0.06 0.07
          stop thread:        0.00 0.00
        setup:                0.02 0.02
    vector:                   0.14 0.15
      density:                0.01 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   0.12 0.12
        accum:                0.00 0.00
        ao_gmat:              0.09 0.09
          start thread:       0.09 0.09
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.02
  input:                      0.08 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:13 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf631ppgscs.qci0000644001335200001440000000344510250460727023505 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31++G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf631ppgsscs.in0000644001335200001440000000305710250460727023521 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     N     [     0.000000000000     0.252365857000     0.000000000000 ]
     H     [    -0.486150513000    -0.084121957000     0.824716866000 ]
     H     [    -0.486150513000    -0.084121957000    -0.824716866000 ]
     H     [     0.952301025000    -0.084121957000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf631ppgsscs.out0000644001335200001440000002176010250460727023723 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n84
  Start Time: Sun Jan  9 18:47:29 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPgSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     2
      Maximum orthogonalization residual = 2.16204
      Minimum orthogonalization residual = 0.270539
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978937 bytes
      nuclear repulsion energy =   11.9274502439

                       802 integrals
      iter     1 energy =  -55.2019607415 delta = 5.97534e-01
                       802 integrals
      iter     2 energy =  -55.4392428450 delta = 1.84249e-01
                       802 integrals
      iter     3 energy =  -55.4516791940 delta = 4.62186e-02
                       802 integrals
      iter     4 energy =  -55.4526444791 delta = 1.64315e-02
                       802 integrals
      iter     5 energy =  -55.4526850309 delta = 3.57988e-03
                       802 integrals
      iter     6 energy =  -55.4526875619 delta = 9.97984e-04
                       802 integrals
      iter     7 energy =  -55.4526875628 delta = 1.81651e-05

      HOMO is     4  A' =  -0.343041
      LUMO is     5  A' =   0.628812

      total scf energy =  -55.4526875628

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            25    12
        Maximum orthogonalization residual = 7.34107
        Minimum orthogonalization residual = 0.0112115
        The number of electrons in the projected density = 9.98312

  docc = [ 4 1 ]
  nbasis = 37

  Molecular formula H3N

  MPQC options:
    matrixkit     = 
    filename      = basis1_nh3scf631ppgsscs
    restart_file  = basis1_nh3scf631ppgsscs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 148537 bytes
  integral cache = 31840215 bytes
  nuclear repulsion energy =   11.9274502439

                177454 integrals
  iter     1 energy =  -56.0768031357 delta = 1.03685e-01
                177778 integrals
  iter     2 energy =  -56.1888145964 delta = 1.77806e-02
                177778 integrals
  iter     3 energy =  -56.1984287963 delta = 5.53590e-03
                177778 integrals
  iter     4 energy =  -56.2000636739 delta = 2.13012e-03
                177778 integrals
  iter     5 energy =  -56.2005401653 delta = 1.54108e-03
                177697 integrals
  iter     6 energy =  -56.2005591879 delta = 3.39726e-04
                177778 integrals
  iter     7 energy =  -56.2005596164 delta = 4.32728e-05
                177778 integrals
  iter     8 energy =  -56.2005596780 delta = 2.10866e-05
                177454 integrals
  iter     9 energy =  -56.2005596832 delta = 7.17369e-06
                177778 integrals
  iter    10 energy =  -56.2005596834 delta = 1.48068e-06
                177778 integrals
  iter    11 energy =  -56.2005596834 delta = 7.93893e-08
                177778 integrals
  iter    12 energy =  -56.2005596834 delta = 3.65478e-08

  HOMO is     4  A' =  -0.418918
  LUMO is     5  A' =   0.043505

  total scf energy =  -56.2005596834

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   N   0.0061520629   0.0082328103  -0.0000000000
       2   H  -0.0083965485  -0.0034447487   0.0113223838
       3   H  -0.0083965485  -0.0034447487  -0.0113223838
       4   H   0.0106410341  -0.0013433128   0.0000000000
Value of the MolecularEnergy:  -56.2005596834


  Gradient of the MolecularEnergy:
      1    0.0026720397
      2   -0.0041252371
      3    0.0225509023
      4    0.0002422118

  Function Parameters:
    value_accuracy    = 5.086539e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.086539e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3N
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.0000000000     0.2523658570     0.0000000000]
         2     H [   -0.4861505130    -0.0841219570     0.8247168660]
         3     H [   -0.4861505130    -0.0841219570    -0.8247168660]
         4     H [    0.9523010250    -0.0841219570     0.0000000000]
      }
    )
    Atomic Masses:
       14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.01475    1    2         N-H
      STRE       s2     1.01475    1    3         N-H
      STRE       s3     1.01000    1    4         N-H
    Bends:
      BEND       b1   108.72635    2    1    3      H-N-H
      BEND       b2   109.95245    2    1    4      H-N-H
      BEND       b3   109.95245    3    1    4      H-N-H
    Out of Plane:
      OUT        o1    54.75160    2    1    3    4   H-N-H-H
      OUT        o2   -54.75160    3    1    2    4   H-N-H-H
      OUT        o3    54.14939    4    1    2    3   H-N-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 37
    nshell = 17
    nprim  = 30
    name = "6-31++G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    N   -1.138084  3.489062  4.639281  0.009740
      2    H    0.379154  0.619641  0.001206
      3    H    0.379154  0.619641  0.001206
      4    H    0.379777  0.619012  0.001212

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 4 1 ]

  The following keywords in "basis1_nh3scf631ppgsscs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.61 0.61
  NAO:                        0.03 0.03
  calc:                       0.49 0.49
    compute gradient:         0.20 0.20
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  0.17 0.17
        contribution:         0.15 0.15
          start thread:       0.15 0.15
          stop thread:        0.00 0.00
        setup:                0.02 0.02
    vector:                   0.29 0.29
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.26 0.26
        accum:                0.00 0.00
        ao_gmat:              0.22 0.21
          start thread:       0.22 0.21
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.01
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.09 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:30 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scf631ppgsscs.qci0000644001335200001440000000344610250460727023671 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
6-31++G**
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfaugccpv5zcs.in0000644001335200001440000000306110250460727024035 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     N     [     0.000000000000     0.252365857000     0.000000000000 ]
     H     [    -0.486150513000    -0.084121957000     0.824716866000 ]
     H     [    -0.486150513000    -0.084121957000    -0.824716866000 ]
     H     [     0.952301025000    -0.084121957000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pV5Z"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfaugccpv5zcs.out0000644001335200001440000002246610250460727024250 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n108
  Start Time: Sun Jan  9 18:47:26 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pv5z.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     2
      Maximum orthogonalization residual = 2.16204
      Minimum orthogonalization residual = 0.270539
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978937 bytes
      nuclear repulsion energy =   11.9274502439

                       802 integrals
      iter     1 energy =  -55.2019607415 delta = 5.97534e-01
                       802 integrals
      iter     2 energy =  -55.4392428450 delta = 1.84249e-01
                       802 integrals
      iter     3 energy =  -55.4516791940 delta = 4.62186e-02
                       802 integrals
      iter     4 energy =  -55.4526444791 delta = 1.64315e-02
                       802 integrals
      iter     5 energy =  -55.4526850309 delta = 3.57988e-03
                       802 integrals
      iter     6 energy =  -55.4526875619 delta = 9.97984e-04
                       802 integrals
      iter     7 energy =  -55.4526875628 delta = 1.81651e-05

      HOMO is     4  A' =  -0.343041
      LUMO is     5  A' =   0.628812

      total scf energy =  -55.4526875628

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):           207   160
        Maximum orthogonalization residual = 11.1739
        Minimum orthogonalization residual = 1.01266e-05
        The number of electrons in the projected density = 9.99831

  docc = [ 4 1 ]
  nbasis = 367

  Molecular formula H3N

  MPQC options:
    matrixkit     = 
    filename      = basis1_nh3scfaugccpv5zcs
    restart_file  = basis1_nh3scfaugccpv5zcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 13575029 bytes
  integral cache = 17344523 bytes
  nuclear repulsion energy =   11.9274502439

            1292879736 integrals
  iter     1 energy =  -56.0236763285 delta = 1.34199e-02
            1292072212 integrals
  iter     2 energy =  -56.2136632241 delta = 1.07814e-02
            1297467723 integrals
  iter     3 energy =  -56.2226313663 delta = 4.23780e-04
            1291451982 integrals
  iter     4 energy =  -56.2241868624 delta = 1.52173e-04
            1285593962 integrals
  iter     5 energy =  -56.2244040628 delta = 4.63575e-05
            1285115963 integrals
  iter     6 energy =  -56.2244883180 delta = 4.29549e-05
            1299798818 integrals
  iter     7 energy =  -56.2244928924 delta = 7.08338e-06
            1292505372 integrals
  iter     8 energy =  -56.2244933031 delta = 2.92475e-06
            1300337026 integrals
  iter     9 energy =  -56.2244933102 delta = 6.11214e-07
            1291967440 integrals
  iter    10 energy =  -56.2244933115 delta = 1.28589e-07
            1300393642 integrals
  iter    11 energy =  -56.2244933116 delta = 3.54821e-08

  HOMO is     4  A' =  -0.421231
  LUMO is     5  A' =   0.023606

  total scf energy =  -56.2244933116

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   N   0.0059635991   0.0081902753   0.0000000000
       2   H  -0.0096644062  -0.0034086262   0.0135722342
       3   H  -0.0096644062  -0.0034086262  -0.0135722342
       4   H   0.0133652134  -0.0013730228   0.0000000000
Value of the MolecularEnergy:  -56.2244933116


  Gradient of the MolecularEnergy:
      1    0.0024968697
      2   -0.0040017803
      3    0.0269725119
      4    0.0002798251

  Function Parameters:
    value_accuracy    = 3.375423e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.375423e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3N
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.0000000000     0.2523658570     0.0000000000]
         2     H [   -0.4861505130    -0.0841219570     0.8247168660]
         3     H [   -0.4861505130    -0.0841219570    -0.8247168660]
         4     H [    0.9523010250    -0.0841219570     0.0000000000]
      }
    )
    Atomic Masses:
       14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.01475    1    2         N-H
      STRE       s2     1.01475    1    3         N-H
      STRE       s3     1.01000    1    4         N-H
    Bends:
      BEND       b1   108.72635    2    1    3      H-N-H
      BEND       b2   109.95245    2    1    4      H-N-H
      BEND       b3   109.95245    3    1    4      H-N-H
    Out of Plane:
      OUT        o1    54.75160    2    1    3    4   H-N-H-H
      OUT        o2   -54.75160    3    1    2    4   H-N-H-H
      OUT        o3    54.14939    4    1    2    3   H-N-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 367
    nshell = 86
    nprim  = 107
    name = "aug-cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    N   -1.049184  3.478362  4.551017  0.015693  0.001713  0.001952  0.000447
      2    H    0.349523  0.646044  0.002696  0.001113  0.000438  0.000187
      3    H    0.349523  0.646044  0.002696  0.001113  0.000438  0.000187
      4    H    0.350139  0.645379  0.002726  0.001132  0.000439  0.000186

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 4 1 ]

  The following keywords in "basis1_nh3scfaugccpv5zcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU    Wall
mpqc:                         7544.29 7544.02
  NAO:                           2.94    2.94
  calc:                       7539.56 7539.29
    compute gradient:         2284.20 2284.13
      nuc rep:                   0.00    0.00
      one electron gradient:     7.30    7.30
      overlap gradient:          1.67    1.68
      two electron gradient:  2275.23 2275.15
        contribution:         2257.53 2257.46
          start thread:       2257.50 2257.41
          stop thread:           0.00    0.00
        setup:                  17.70   17.69
    vector:                   5255.36 5255.16
      density:                   0.31    0.31
      evals:                     2.18    2.17
      extrap:                    1.29    1.29
      fock:                   5249.90 5249.70
        accum:                   0.00    0.00
        ao_gmat:              5245.65 5245.46
          start thread:       5245.64 5245.45
          stop thread:           0.01    0.00
        init pmax:               0.02    0.02
        local data:              0.45    0.45
        setup:                   1.42    1.42
        sum:                     0.00    0.00
        symm:                    2.07    2.07
  input:                         1.78    1.79
    vector:                      0.02    0.02
      density:                   0.00    0.00
      evals:                     0.00    0.00
      extrap:                    0.00    0.00
      fock:                      0.02    0.01
        accum:                   0.00    0.00
        ao_gmat:                 0.01    0.00
          start thread:          0.01    0.00
          stop thread:           0.00    0.00
        init pmax:               0.00    0.00
        local data:              0.00    0.00
        setup:                   0.00    0.00
        sum:                     0.00    0.00
        symm:                    0.01    0.00

  End Time: Sun Jan  9 20:53:10 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfaugccpv5zcs.qci0000644001335200001440000000345010250460727024205 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
aug-cc-pV5Z
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfaugccpvdzcs.in0000644001335200001440000000306110250460727024114 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     N     [     0.000000000000     0.252365857000     0.000000000000 ]
     H     [    -0.486150513000    -0.084121957000     0.824716866000 ]
     H     [    -0.486150513000    -0.084121957000    -0.824716866000 ]
     H     [     0.952301025000    -0.084121957000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfaugccpvdzcs.out0000644001335200001440000002163410250460727024323 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n95
  Start Time: Sun Jan  9 18:46:59 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     2
      Maximum orthogonalization residual = 2.16204
      Minimum orthogonalization residual = 0.270539
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978937 bytes
      nuclear repulsion energy =   11.9274502439

                       802 integrals
      iter     1 energy =  -55.2019607415 delta = 5.97534e-01
                       802 integrals
      iter     2 energy =  -55.4392428450 delta = 1.84249e-01
                       802 integrals
      iter     3 energy =  -55.4516791940 delta = 4.62186e-02
                       802 integrals
      iter     4 energy =  -55.4526444791 delta = 1.64315e-02
                       802 integrals
      iter     5 energy =  -55.4526850309 delta = 3.57988e-03
                       802 integrals
      iter     6 energy =  -55.4526875619 delta = 9.97984e-04
                       802 integrals
      iter     7 energy =  -55.4526875628 delta = 1.81651e-05

      HOMO is     4  A' =  -0.343041
      LUMO is     5  A' =   0.628812

      total scf energy =  -55.4526875628

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            32    18
        Maximum orthogonalization residual = 7.26336
        Minimum orthogonalization residual = 0.00229246
        The number of electrons in the projected density = 9.9862

  docc = [ 4 1 ]
  nbasis = 50

  Molecular formula H3N

  MPQC options:
    matrixkit     = 
    filename      = basis1_nh3scfaugccpvdzcs
    restart_file  = basis1_nh3scfaugccpvdzcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 179172 bytes
  integral cache = 31800428 bytes
  nuclear repulsion energy =   11.9274502439

                528969 integrals
  iter     1 energy =  -56.0856878771 delta = 7.99692e-02
                528969 integrals
  iter     2 energy =  -56.1930627199 delta = 2.16400e-02
                528969 integrals
  iter     3 energy =  -56.2028853326 delta = 4.69405e-03
                528969 integrals
  iter     4 energy =  -56.2044895998 delta = 1.50417e-03
                528969 integrals
  iter     5 energy =  -56.2049442505 delta = 8.64801e-04
                528969 integrals
  iter     6 energy =  -56.2049826660 delta = 3.19135e-04
                528969 integrals
  iter     7 energy =  -56.2049835773 delta = 4.60894e-05
                528969 integrals
  iter     8 energy =  -56.2049836256 delta = 1.06599e-05
                528969 integrals
  iter     9 energy =  -56.2049836309 delta = 3.95386e-06
                528969 integrals
  iter    10 energy =  -56.2049836311 delta = 8.36415e-07
                528969 integrals
  iter    11 energy =  -56.2049836311 delta = 7.57147e-08

  HOMO is     4  A' =  -0.420270
  LUMO is     5  A' =   0.036230

  total scf energy =  -56.2049836311

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   N   0.0060230714   0.0026140763  -0.0000000000
       2   H  -0.0074336082  -0.0015697707   0.0098264861
       3   H  -0.0074336082  -0.0015697707  -0.0098264861
       4   H   0.0088441451   0.0005254651  -0.0000000000
Value of the MolecularEnergy:  -56.2049836311


  Gradient of the MolecularEnergy:
      1    0.0004276570
      2   -0.0040412263
      3    0.0189466182
      4    0.0003076808

  Function Parameters:
    value_accuracy    = 8.199829e-09 (1.000000e-08) (computed)
    gradient_accuracy = 8.199829e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3N
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.0000000000     0.2523658570     0.0000000000]
         2     H [   -0.4861505130    -0.0841219570     0.8247168660]
         3     H [   -0.4861505130    -0.0841219570    -0.8247168660]
         4     H [    0.9523010250    -0.0841219570     0.0000000000]
      }
    )
    Atomic Masses:
       14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.01475    1    2         N-H
      STRE       s2     1.01475    1    3         N-H
      STRE       s3     1.01000    1    4         N-H
    Bends:
      BEND       b1   108.72635    2    1    3      H-N-H
      BEND       b2   109.95245    2    1    4      H-N-H
      BEND       b3   109.95245    3    1    4      H-N-H
    Out of Plane:
      OUT        o1    54.75160    2    1    3    4   H-N-H-H
      OUT        o2   -54.75160    3    1    2    4   H-N-H-H
      OUT        o3    54.14939    4    1    2    3   H-N-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 50
    nshell = 23
    nprim  = 38
    name = "aug-cc-pVDZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    N   -1.114127  3.494614  4.608369  0.011144
      2    H    0.371256  0.624812  0.003932
      3    H    0.371256  0.624812  0.003932
      4    H    0.371616  0.624439  0.003945

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 4 1 ]

  The following keywords in "basis1_nh3scfaugccpvdzcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         1.66 1.67
  NAO:                        0.05 0.05
  calc:                       1.51 1.51
    compute gradient:         0.59 0.58
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.02 0.01
      two electron gradient:  0.54 0.54
        contribution:         0.49 0.49
          start thread:       0.49 0.48
          stop thread:        0.00 0.00
        setup:                0.05 0.05
    vector:                   0.92 0.93
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.87 0.87
        accum:                0.00 0.00
        ao_gmat:              0.81 0.81
          start thread:       0.81 0.81
          stop thread:        0.00 0.00
        init pmax:            0.01 0.00
        local data:           0.01 0.01
        setup:                0.02 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.03
  input:                      0.10 0.11
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:01 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfaugccpvdzcs.qci0000644001335200001440000000345010250460727024264 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
aug-cc-pVDZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfaugccpvqzcs.in0000644001335200001440000000306110250460727024131 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     N     [     0.000000000000     0.252365857000     0.000000000000 ]
     H     [    -0.486150513000    -0.084121957000     0.824716866000 ]
     H     [    -0.486150513000    -0.084121957000    -0.824716866000 ]
     H     [     0.952301025000    -0.084121957000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pVQZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfaugccpvqzcs.out0000644001335200001440000002225510250460727024340 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n78
  Start Time: Sun Jan  9 18:47:24 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvqz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     2
      Maximum orthogonalization residual = 2.16204
      Minimum orthogonalization residual = 0.270539
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978937 bytes
      nuclear repulsion energy =   11.9274502439

                       802 integrals
      iter     1 energy =  -55.2019607415 delta = 5.97534e-01
                       802 integrals
      iter     2 energy =  -55.4392428450 delta = 1.84249e-01
                       802 integrals
      iter     3 energy =  -55.4516791940 delta = 4.62186e-02
                       802 integrals
      iter     4 energy =  -55.4526444791 delta = 1.64315e-02
                       802 integrals
      iter     5 energy =  -55.4526850309 delta = 3.57988e-03
                       802 integrals
      iter     6 energy =  -55.4526875619 delta = 9.97984e-04
                       802 integrals
      iter     7 energy =  -55.4526875628 delta = 1.81651e-05

      HOMO is     4  A' =  -0.343041
      LUMO is     5  A' =   0.628812

      total scf energy =  -55.4526875628

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):           126    92
        Maximum orthogonalization residual = 9.86195
        Minimum orthogonalization residual = 5.52519e-05
        The number of electrons in the projected density = 9.99762

  docc = [ 4 1 ]
  nbasis = 218

  Molecular formula H3N

  MPQC options:
    matrixkit     = 
    filename      = basis1_nh3scfaugccpvqzcs
    restart_file  = basis1_nh3scfaugccpvqzcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3711963 bytes
  integral cache = 27906101 bytes
  nuclear repulsion energy =   11.9274502439

             165852142 integrals
  iter     1 energy =  -56.0304315725 delta = 1.61204e-02
             166112626 integrals
  iter     2 energy =  -56.2128067990 delta = 5.00326e-03
             166021019 integrals
  iter     3 energy =  -56.2216450938 delta = 6.47693e-04
             166127712 integrals
  iter     4 energy =  -56.2232967830 delta = 2.95328e-04
             166009045 integrals
  iter     5 energy =  -56.2235097581 delta = 8.50160e-05
             166002500 integrals
  iter     6 energy =  -56.2236075031 delta = 8.50458e-05
             166128414 integrals
  iter     7 energy =  -56.2236122264 delta = 1.50048e-05
             166082889 integrals
  iter     8 energy =  -56.2236126021 delta = 5.04679e-06
             166128445 integrals
  iter     9 energy =  -56.2236126069 delta = 4.87661e-07
             166110121 integrals
  iter    10 energy =  -56.2236126093 delta = 4.41561e-07
             165987060 integrals
  iter    11 energy =  -56.2236126094 delta = 8.95695e-08

  HOMO is     4  A' =  -0.421192
  LUMO is     5  A' =   0.026871

  total scf energy =  -56.2236126094

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   N   0.0059624031   0.0080512771   0.0000000000
       2   H  -0.0095970471  -0.0033624757   0.0134587904
       3   H  -0.0095970471  -0.0033624757  -0.0134587904
       4   H   0.0132316911  -0.0013263257  -0.0000000000
Value of the MolecularEnergy:  -56.2236126094


  Gradient of the MolecularEnergy:
      1    0.0024466337
      2   -0.0040009017
      3    0.0267346961
      4    0.0002787180

  Function Parameters:
    value_accuracy    = 4.997537e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.997537e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3N
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.0000000000     0.2523658570     0.0000000000]
         2     H [   -0.4861505130    -0.0841219570     0.8247168660]
         3     H [   -0.4861505130    -0.0841219570    -0.8247168660]
         4     H [    0.9523010250    -0.0841219570     0.0000000000]
      }
    )
    Atomic Masses:
       14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.01475    1    2         N-H
      STRE       s2     1.01475    1    3         N-H
      STRE       s3     1.01000    1    4         N-H
    Bends:
      BEND       b1   108.72635    2    1    3      H-N-H
      BEND       b2   109.95245    2    1    4      H-N-H
      BEND       b3   109.95245    3    1    4      H-N-H
    Out of Plane:
      OUT        o1    54.75160    2    1    3    4   H-N-H-H
      OUT        o2   -54.75160    3    1    2    4   H-N-H-H
      OUT        o3    54.14939    4    1    2    3   H-N-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 218
    nshell = 61
    nprim  = 77
    name = "aug-cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    N   -1.059533  3.473937  4.567417  0.015754  0.001489  0.000935
      2    H    0.352961  0.643040  0.002753  0.000830  0.000416
      3    H    0.352961  0.643040  0.002753  0.000830  0.000416
      4    H    0.353612  0.642339  0.002784  0.000846  0.000420

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 4 1 ]

  The following keywords in "basis1_nh3scfaugccpvqzcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         613.75 613.79
  NAO:                          0.76   0.76
  calc:                       612.56 612.58
    compute gradient:         169.79 169.79
      nuc rep:                  0.00   0.00
      one electron gradient:    1.05   1.05
      overlap gradient:         0.31   0.31
      two electron gradient:  168.43 168.43
        contribution:         166.01 166.01
          start thread:       165.99 166.00
          stop thread:          0.00   0.00
        setup:                  2.42   2.42
    vector:                   442.77 442.79
      density:                  0.07   0.07
      evals:                    0.48   0.46
      extrap:                   0.27   0.29
      fock:                   441.70 441.72
        accum:                  0.00   0.00
        ao_gmat:              440.61 440.65
          start thread:       440.61 440.65
          stop thread:          0.00   0.00
        init pmax:              0.00   0.01
        local data:             0.18   0.16
        setup:                  0.35   0.34
        sum:                    0.00   0.00
        symm:                   0.51   0.51
  input:                        0.43   0.45
    vector:                     0.02   0.02
      density:                  0.00   0.00
      evals:                    0.01   0.00
      extrap:                   0.00   0.00
      fock:                     0.01   0.01
        accum:                  0.00   0.00
        ao_gmat:                0.00   0.00
          start thread:         0.00   0.00
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.00   0.00
        setup:                  0.01   0.00
        sum:                    0.00   0.00
        symm:                   0.00   0.00

  End Time: Sun Jan  9 18:57:37 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfaugccpvqzcs.qci0000644001335200001440000000345010250460727024301 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
aug-cc-pVQZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfaugccpvtzcs.in0000644001335200001440000000306110250460727024134 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     N     [     0.000000000000     0.252365857000     0.000000000000 ]
     H     [    -0.486150513000    -0.084121957000     0.824716866000 ]
     H     [    -0.486150513000    -0.084121957000    -0.824716866000 ]
     H     [     0.952301025000    -0.084121957000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pVTZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfaugccpvtzcs.out0000644001335200001440000002220110250460727024332 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n119
  Start Time: Sun Jan  9 18:47:19 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvtz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     2
      Maximum orthogonalization residual = 2.16204
      Minimum orthogonalization residual = 0.270539
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978937 bytes
      nuclear repulsion energy =   11.9274502439

                       802 integrals
      iter     1 energy =  -55.2019607415 delta = 5.97534e-01
                       802 integrals
      iter     2 energy =  -55.4392428450 delta = 1.84249e-01
                       802 integrals
      iter     3 energy =  -55.4516791940 delta = 4.62186e-02
                       802 integrals
      iter     4 energy =  -55.4526444791 delta = 1.64315e-02
                       802 integrals
      iter     5 energy =  -55.4526850309 delta = 3.57988e-03
                       802 integrals
      iter     6 energy =  -55.4526875619 delta = 9.97984e-04
                       802 integrals
      iter     7 energy =  -55.4526875628 delta = 1.81651e-05

      HOMO is     4  A' =  -0.343041
      LUMO is     5  A' =   0.628812

      total scf energy =  -55.4526875628

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            69    46
        Maximum orthogonalization residual = 8.7055
        Minimum orthogonalization residual = 0.000272561
        The number of electrons in the projected density = 9.99568

  docc = [ 4 1 ]
  nbasis = 115

  Molecular formula H3N

  MPQC options:
    matrixkit     = 
    filename      = basis1_nh3scfaugccpvtzcs
    restart_file  = basis1_nh3scfaugccpvtzcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 858332 bytes
  integral cache = 31034948 bytes
  nuclear repulsion energy =   11.9274502439

              13460374 integrals
  iter     1 energy =  -56.0572057610 delta = 2.99842e-02
              13461814 integrals
  iter     2 energy =  -56.2090705927 delta = 1.17700e-02
              13461814 integrals
  iter     3 energy =  -56.2181950442 delta = 1.75000e-03
              13461814 integrals
  iter     4 energy =  -56.2196347930 delta = 6.97769e-04
              13461814 integrals
  iter     5 energy =  -56.2198483269 delta = 1.84475e-04
              13461814 integrals
  iter     6 energy =  -56.2199687029 delta = 2.38950e-04
              13461814 integrals
  iter     7 energy =  -56.2199695106 delta = 1.27649e-05
              13461814 integrals
  iter     8 energy =  -56.2199698616 delta = 9.07866e-06
              13461814 integrals
  iter     9 energy =  -56.2199698703 delta = 1.73184e-06
              13461814 integrals
  iter    10 energy =  -56.2199698723 delta = 6.90050e-07
              13461814 integrals
  iter    11 energy =  -56.2199698724 delta = 1.22569e-07
              13461814 integrals
  iter    12 energy =  -56.2199698724 delta = 1.41064e-08

  HOMO is     4  A' =  -0.420986
  LUMO is     5  A' =   0.029847

  total scf energy =  -56.2199698724

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   N   0.0059678567   0.0074280111  -0.0000000000
       2   H  -0.0093070921  -0.0031568024   0.0129626146
       3   H  -0.0093070921  -0.0031568024  -0.0129626146
       4   H   0.0126463275  -0.0011144064   0.0000000000
Value of the MolecularEnergy:  -56.2199698724


  Gradient of the MolecularEnergy:
      1    0.0022204306
      2   -0.0040041092
      3    0.0256947756
      4    0.0002710881

  Function Parameters:
    value_accuracy    = 2.338071e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.338071e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3N
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.0000000000     0.2523658570     0.0000000000]
         2     H [   -0.4861505130    -0.0841219570     0.8247168660]
         3     H [   -0.4861505130    -0.0841219570    -0.8247168660]
         4     H [    0.9523010250    -0.0841219570     0.0000000000]
      }
    )
    Atomic Masses:
       14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.01475    1    2         N-H
      STRE       s2     1.01475    1    3         N-H
      STRE       s3     1.01000    1    4         N-H
    Bends:
      BEND       b1   108.72635    2    1    3      H-N-H
      BEND       b2   109.95245    2    1    4      H-N-H
      BEND       b3   109.95245    3    1    4      H-N-H
    Out of Plane:
      OUT        o1    54.75160    2    1    3    4   H-N-H-H
      OUT        o2   -54.75160    3    1    2    4   H-N-H-H
      OUT        o3    54.14939    4    1    2    3   H-N-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 115
    nshell = 40
    nprim  = 55
    name = "aug-cc-pVTZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    N   -1.047290  3.476563  4.551423  0.017679  0.001625
      2    H    0.348864  0.648271  0.002433  0.000432
      3    H    0.348864  0.648271  0.002433  0.000432
      4    H    0.349563  0.647556  0.002438  0.000443

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 4 1 ]

  The following keywords in "basis1_nh3scfaugccpvtzcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         43.26 43.32
  NAO:                         0.21  0.21
  calc:                       42.87 42.90
    compute gradient:         10.77 10.77
      nuc rep:                 0.00  0.00
      one electron gradient:   0.19  0.18
      overlap gradient:        0.06  0.06
      two electron gradient:  10.52 10.52
        contribution:         10.22 10.22
          start thread:       10.22 10.22
          stop thread:         0.00  0.00
        setup:                 0.30  0.30
    vector:                   32.10 32.13
      density:                 0.02  0.02
      evals:                   0.09  0.09
      extrap:                  0.07  0.07
      fock:                   31.85 31.88
        accum:                 0.00  0.00
        ao_gmat:              31.53 31.56
          start thread:       31.53 31.55
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.06  0.05
        setup:                 0.09  0.10
        sum:                   0.00  0.00
        symm:                  0.16  0.16
  input:                       0.18  0.21
    vector:                    0.01  0.02
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.00
      fock:                    0.01  0.01
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.00
          start thread:        0.00  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.01  0.00
        sum:                   0.00  0.00
        symm:                  0.00  0.00

  End Time: Sun Jan  9 18:48:03 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfaugccpvtzcs.qci0000644001335200001440000000345010250460727024304 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
aug-cc-pVTZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfccpv5zcs.in0000644001335200001440000000305510250460727023343 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     N     [     0.000000000000     0.252365857000     0.000000000000 ]
     H     [    -0.486150513000    -0.084121957000     0.824716866000 ]
     H     [    -0.486150513000    -0.084121957000    -0.824716866000 ]
     H     [     0.952301025000    -0.084121957000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pV5Z"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfccpv5zcs.out0000644001335200001440000002244210250460727023545 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n115
  Start Time: Sun Jan  9 18:47:21 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pv5z.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     2
      Maximum orthogonalization residual = 2.16204
      Minimum orthogonalization residual = 0.270539
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978937 bytes
      nuclear repulsion energy =   11.9274502439

                       802 integrals
      iter     1 energy =  -55.2019607415 delta = 5.97534e-01
                       802 integrals
      iter     2 energy =  -55.4392428450 delta = 1.84249e-01
                       802 integrals
      iter     3 energy =  -55.4516791940 delta = 4.62186e-02
                       802 integrals
      iter     4 energy =  -55.4526444791 delta = 1.64315e-02
                       802 integrals
      iter     5 energy =  -55.4526850309 delta = 3.57988e-03
                       802 integrals
      iter     6 energy =  -55.4526875619 delta = 9.97984e-04
                       802 integrals
      iter     7 energy =  -55.4526875628 delta = 1.81651e-05

      HOMO is     4  A' =  -0.343041
      LUMO is     5  A' =   0.628812

      total scf energy =  -55.4526875628

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):           146   110
        Maximum orthogonalization residual = 8.88616
        Minimum orthogonalization residual = 3.3762e-05
        The number of electrons in the projected density = 9.9981

  docc = [ 4 1 ]
  nbasis = 256

  Molecular formula H3N

  MPQC options:
    matrixkit     = 
    filename      = basis1_nh3scfccpv5zcs
    restart_file  = basis1_nh3scfccpv5zcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 13346297 bytes
  integral cache = 18127367 bytes
  nuclear repulsion energy =   11.9274502439

             306501574 integrals
  iter     1 energy =  -56.0259012767 delta = 1.31223e-02
             308389529 integrals
  iter     2 energy =  -56.2136105231 delta = 6.08689e-03
             305722470 integrals
  iter     3 energy =  -56.2225317217 delta = 7.05018e-04
             311681716 integrals
  iter     4 energy =  -56.2240512333 delta = 3.85118e-04
             307288703 integrals
  iter     5 energy =  -56.2242872790 delta = 1.78146e-04
             306043974 integrals
  iter     6 energy =  -56.2243317055 delta = 1.18405e-04
             312700085 integrals
  iter     7 energy =  -56.2243369337 delta = 3.64383e-05
             304309290 integrals
  iter     8 energy =  -56.2243370415 delta = 9.09520e-06
             313298106 integrals
  iter     9 energy =  -56.2243370513 delta = 2.08242e-06
             302287825 integrals
  iter    10 energy =  -56.2243370527 delta = 2.71194e-07
             313534045 integrals
  iter    11 energy =  -56.2243370529 delta = 1.89662e-07

  HOMO is     4  A' =  -0.420932
  LUMO is     5  A' =   0.093205

  total scf energy =  -56.2243370529

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   N   0.0059644288   0.0080567669   0.0000000000
       2   H  -0.0096968379  -0.0033645298   0.0136258358
       3   H  -0.0096968379  -0.0033645298  -0.0136258358
       4   H   0.0134292471  -0.0013277073   0.0000000000
Value of the MolecularEnergy:  -56.2243370529


  Gradient of the MolecularEnergy:
      1    0.0024372210
      2   -0.0040023790
      3    0.0270644449
      4    0.0002796629

  Function Parameters:
    value_accuracy    = 9.377971e-09 (1.000000e-08) (computed)
    gradient_accuracy = 9.377971e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3N
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.0000000000     0.2523658570     0.0000000000]
         2     H [   -0.4861505130    -0.0841219570     0.8247168660]
         3     H [   -0.4861505130    -0.0841219570    -0.8247168660]
         4     H [    0.9523010250    -0.0841219570     0.0000000000]
      }
    )
    Atomic Masses:
       14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.01475    1    2         N-H
      STRE       s2     1.01475    1    3         N-H
      STRE       s3     1.01000    1    4         N-H
    Bends:
      BEND       b1   108.72635    2    1    3      H-N-H
      BEND       b2   109.95245    2    1    4      H-N-H
      BEND       b3   109.95245    3    1    4      H-N-H
    Out of Plane:
      OUT        o1    54.75160    2    1    3    4   H-N-H-H
      OUT        o2   -54.75160    3    1    2    4   H-N-H-H
      OUT        o3    54.14939    4    1    2    3   H-N-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 256
    nshell = 65
    nprim  = 86
    name = "cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    N   -1.051207  3.478293  4.553433  0.015991  0.001892  0.001467  0.000131
      2    H    0.350188  0.646852  0.002143  0.000549  0.000253  0.000015
      3    H    0.350188  0.646852  0.002143  0.000549  0.000253  0.000015
      4    H    0.350830  0.646174  0.002156  0.000567  0.000257  0.000015

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 4 1 ]

  The following keywords in "basis1_nh3scfccpv5zcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU    Wall
mpqc:                         1586.87 1586.86
  NAO:                           1.09    1.09
  calc:                       1585.00 1584.97
    compute gradient:          477.56  477.55
      nuc rep:                   0.00    0.00
      one electron gradient:     2.88    2.88
      overlap gradient:          0.65    0.65
      two electron gradient:   474.03  474.02
        contribution:          467.34  467.33
          start thread:        467.32  467.31
          stop thread:           0.00    0.00
        setup:                   6.69    6.69
    vector:                   1107.44 1107.42
      density:                   0.12    0.12
      evals:                     0.73    0.74
      extrap:                    0.47    0.47
      fock:                   1105.46 1105.41
        accum:                   0.00    0.00
        ao_gmat:              1103.55 1103.54
          start thread:       1103.55 1103.53
          stop thread:           0.00    0.00
        init pmax:               0.00    0.01
        local data:              0.22    0.22
        setup:                   0.65    0.62
        sum:                     0.00    0.00
        symm:                    0.87    0.88
  input:                         0.78    0.80
    vector:                      0.02    0.02
      density:                   0.00    0.00
      evals:                     0.01    0.00
      extrap:                    0.00    0.00
      fock:                      0.01    0.01
        accum:                   0.00    0.00
        ao_gmat:                 0.01    0.00
          start thread:          0.01    0.00
          stop thread:           0.00    0.00
        init pmax:               0.00    0.00
        local data:              0.00    0.00
        setup:                   0.00    0.00
        sum:                     0.00    0.00
        symm:                    0.00    0.00

  End Time: Sun Jan  9 19:13:48 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfccpv5zcs.qci0000644001335200001440000000344410250460727023513 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
cc-pV5Z
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfccpvdzcs.in0000644001335200001440000000305510250460727023422 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     N     [     0.000000000000     0.252365857000     0.000000000000 ]
     H     [    -0.486150513000    -0.084121957000     0.824716866000 ]
     H     [    -0.486150513000    -0.084121957000    -0.824716866000 ]
     H     [     0.952301025000    -0.084121957000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfccpvdzcs.out0000644001335200001440000002174610250460727023632 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n110
  Start Time: Sun Jan  9 18:48:24 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     2
      Maximum orthogonalization residual = 2.16204
      Minimum orthogonalization residual = 0.270539
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978937 bytes
      nuclear repulsion energy =   11.9274502439

                       802 integrals
      iter     1 energy =  -55.2019607415 delta = 5.97534e-01
                       802 integrals
      iter     2 energy =  -55.4392428450 delta = 1.84249e-01
                       802 integrals
      iter     3 energy =  -55.4516791940 delta = 4.62186e-02
                       802 integrals
      iter     4 energy =  -55.4526444791 delta = 1.64315e-02
                       802 integrals
      iter     5 energy =  -55.4526850309 delta = 3.57988e-03
                       802 integrals
      iter     6 energy =  -55.4526875619 delta = 9.97984e-04
                       802 integrals
      iter     7 energy =  -55.4526875628 delta = 1.81651e-05

      HOMO is     4  A' =  -0.343041
      LUMO is     5  A' =   0.628812

      total scf energy =  -55.4526875628

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            19    10
        Maximum orthogonalization residual = 4.36352
        Minimum orthogonalization residual = 0.0304358
        The number of electrons in the projected density = 9.9811

  docc = [ 4 1 ]
  nbasis = 29

  Molecular formula H3N

  MPQC options:
    matrixkit     = 
    filename      = basis1_nh3scfccpvdzcs
    restart_file  = basis1_nh3scfccpvdzcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 145161 bytes
  integral cache = 31847879 bytes
  nuclear repulsion energy =   11.9274502439

                 67244 integrals
  iter     1 energy =  -56.0834194850 delta = 1.32455e-01
                 67244 integrals
  iter     2 energy =  -56.1860485432 delta = 2.67576e-02
                 67244 integrals
  iter     3 energy =  -56.1933698662 delta = 6.28935e-03
                 67244 integrals
  iter     4 energy =  -56.1944774722 delta = 2.48993e-03
                 67244 integrals
  iter     5 energy =  -56.1946675163 delta = 1.14855e-03
                 67244 integrals
  iter     6 energy =  -56.1946737368 delta = 2.45427e-04
                 67244 integrals
  iter     7 energy =  -56.1946740228 delta = 4.86171e-05
                 67244 integrals
  iter     8 energy =  -56.1946740848 delta = 3.02729e-05
                 67244 integrals
  iter     9 energy =  -56.1946740889 delta = 9.53494e-06
                 67244 integrals
  iter    10 energy =  -56.1946740889 delta = 7.67570e-07
                 67244 integrals
  iter    11 energy =  -56.1946740889 delta = 5.73994e-08
                 67244 integrals
  iter    12 energy =  -56.1946740889 delta = 1.54974e-08

  HOMO is     4  A' =  -0.410007
  LUMO is     5  A' =   0.188131

  total scf energy =  -56.1946740889

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   N   0.0060914610  -0.0051657187   0.0000000000
       2   H  -0.0068062208   0.0009974671   0.0087101784
       3   H  -0.0068062208   0.0009974671  -0.0087101784
       4   H   0.0075209805   0.0031707845  -0.0000000000
Value of the MolecularEnergy:  -56.1946740889


  Gradient of the MolecularEnergy:
      1   -0.0027504946
      2   -0.0040866590
      3    0.0159350868
      4    0.0002831912

  Function Parameters:
    value_accuracy    = 4.713256e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.713256e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3N
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.0000000000     0.2523658570     0.0000000000]
         2     H [   -0.4861505130    -0.0841219570     0.8247168660]
         3     H [   -0.4861505130    -0.0841219570    -0.8247168660]
         4     H [    0.9523010250    -0.0841219570     0.0000000000]
      }
    )
    Atomic Masses:
       14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.01475    1    2         N-H
      STRE       s2     1.01475    1    3         N-H
      STRE       s3     1.01000    1    4         N-H
    Bends:
      BEND       b1   108.72635    2    1    3      H-N-H
      BEND       b2   109.95245    2    1    4      H-N-H
      BEND       b3   109.95245    3    1    4      H-N-H
    Out of Plane:
      OUT        o1    54.75160    2    1    3    4   H-N-H-H
      OUT        o2   -54.75160    3    1    2    4   H-N-H-H
      OUT        o3    54.14939    4    1    2    3   H-N-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 29
    nshell = 14
    nprim  = 29
    name = "cc-pVDZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    N   -1.071833  3.501569  4.562308  0.007956
      2    H    0.357138  0.639912  0.002950
      3    H    0.357138  0.639912  0.002950
      4    H    0.357557  0.639487  0.002956

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 4 1 ]

  The following keywords in "basis1_nh3scfccpvdzcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.50 0.51
  NAO:                        0.02 0.02
  calc:                       0.38 0.38
    compute gradient:         0.16 0.16
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  0.14 0.14
        contribution:         0.10 0.10
          start thread:       0.10 0.10
          stop thread:        0.00 0.00
        setup:                0.04 0.03
    vector:                   0.22 0.22
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.00 0.01
      fock:                   0.20 0.19
        accum:                0.00 0.00
        ao_gmat:              0.16 0.16
          start thread:       0.16 0.16
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.02
  input:                      0.10 0.11
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:48:24 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfccpvdzcs.qci0000644001335200001440000000344410250460727023572 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
cc-pVDZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfccpvqzcs.in0000644001335200001440000000305510250460727023437 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     N     [     0.000000000000     0.252365857000     0.000000000000 ]
     H     [    -0.486150513000    -0.084121957000     0.824716866000 ]
     H     [    -0.486150513000    -0.084121957000    -0.824716866000 ]
     H     [     0.952301025000    -0.084121957000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVQZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfccpvqzcs.out0000644001335200001440000002237010250460727023641 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n117
  Start Time: Sun Jan  9 18:49:21 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvqz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     2
      Maximum orthogonalization residual = 2.16204
      Minimum orthogonalization residual = 0.270539
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978937 bytes
      nuclear repulsion energy =   11.9274502439

                       802 integrals
      iter     1 energy =  -55.2019607415 delta = 5.97534e-01
                       802 integrals
      iter     2 energy =  -55.4392428450 delta = 1.84249e-01
                       802 integrals
      iter     3 energy =  -55.4516791940 delta = 4.62186e-02
                       802 integrals
      iter     4 energy =  -55.4526444791 delta = 1.64315e-02
                       802 integrals
      iter     5 energy =  -55.4526850309 delta = 3.57988e-03
                       802 integrals
      iter     6 energy =  -55.4526875619 delta = 9.97984e-04
                       802 integrals
      iter     7 energy =  -55.4526875628 delta = 1.81651e-05

      HOMO is     4  A' =  -0.343041
      LUMO is     5  A' =   0.628812

      total scf energy =  -55.4526875628

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            85    60
        Maximum orthogonalization residual = 7.39235
        Minimum orthogonalization residual = 0.000251293
        The number of electrons in the projected density = 9.99716

  docc = [ 4 1 ]
  nbasis = 145

  Molecular formula H3N

  MPQC options:
    matrixkit     = 
    filename      = basis1_nh3scfccpvqzcs
    restart_file  = basis1_nh3scfccpvqzcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3580502 bytes
  integral cache = 28250138 bytes
  nuclear repulsion energy =   11.9274502439

              33181958 integrals
  iter     1 energy =  -56.0301149129 delta = 2.32858e-02
              33472925 integrals
  iter     2 energy =  -56.2124372972 delta = 6.47290e-03
              33355739 integrals
  iter     3 energy =  -56.2208395201 delta = 1.34924e-03
              33181607 integrals
  iter     4 energy =  -56.2224116466 delta = 8.66377e-04
              33497333 integrals
  iter     5 energy =  -56.2225922904 delta = 2.61461e-04
              33361886 integrals
  iter     6 energy =  -56.2226444804 delta = 2.34304e-04
              33499795 integrals
  iter     7 energy =  -56.2226458400 delta = 2.33836e-05
              33313059 integrals
  iter     8 energy =  -56.2226459382 delta = 7.23545e-06
              33499966 integrals
  iter     9 energy =  -56.2226459435 delta = 1.41483e-06
              33351154 integrals
  iter    10 energy =  -56.2226459455 delta = 7.55788e-07
              33202745 integrals
  iter    11 energy =  -56.2226459456 delta = 3.71843e-07
              33499979 integrals
  iter    12 energy =  -56.2226459456 delta = 1.92141e-08

  HOMO is     4  A' =  -0.419699
  LUMO is     5  A' =   0.112398

  total scf energy =  -56.2226459456

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   N   0.0059569598   0.0072994779   0.0000000000
       2   H  -0.0097223533  -0.0031129812   0.0136706447
       3   H  -0.0097223533  -0.0031129812  -0.0136706447
       4   H   0.0134877468  -0.0010735156  -0.0000000000
Value of the MolecularEnergy:  -56.2226459456


  Gradient of the MolecularEnergy:
      1    0.0021170916
      2   -0.0039975022
      3    0.0270741229
      4    0.0002790053

  Function Parameters:
    value_accuracy    = 3.207640e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.207640e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3N
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.0000000000     0.2523658570     0.0000000000]
         2     H [   -0.4861505130    -0.0841219570     0.8247168660]
         3     H [   -0.4861505130    -0.0841219570    -0.8247168660]
         4     H [    0.9523010250    -0.0841219570     0.0000000000]
      }
    )
    Atomic Masses:
       14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.01475    1    2         N-H
      STRE       s2     1.01475    1    3         N-H
      STRE       s3     1.01000    1    4         N-H
    Bends:
      BEND       b1   108.72635    2    1    3      H-N-H
      BEND       b2   109.95245    2    1    4      H-N-H
      BEND       b3   109.95245    3    1    4      H-N-H
    Out of Plane:
      OUT        o1    54.75160    2    1    3    4   H-N-H-H
      OUT        o2   -54.75160    3    1    2    4   H-N-H-H
      OUT        o3    54.14939    4    1    2    3   H-N-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 145
    nshell = 44
    nprim  = 60
    name = "cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    N   -1.055421  3.473013  4.563908  0.016688  0.001357  0.000454
      2    H    0.351566  0.646044  0.002152  0.000134  0.000105
      3    H    0.351566  0.646044  0.002152  0.000134  0.000105
      4    H    0.352290  0.645274  0.002187  0.000139  0.000110

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 4 1 ]

  The following keywords in "basis1_nh3scfccpvqzcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         128.49 128.51
  NAO:                          0.31   0.30
  calc:                       127.93 127.94
    compute gradient:          33.86  33.87
      nuc rep:                  0.00   0.00
      one electron gradient:    0.46   0.46
      overlap gradient:         0.12   0.12
      two electron gradient:   33.28  33.29
        contribution:          32.35  32.35
          start thread:        32.34  32.35
          stop thread:          0.00   0.00
        setup:                  0.93   0.93
    vector:                    94.07  94.07
      density:                  0.05   0.03
      evals:                    0.16   0.17
      extrap:                   0.10   0.11
      fock:                    93.64  93.64
        accum:                  0.00   0.00
        ao_gmat:               93.11  93.11
          start thread:        93.11  93.10
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.07   0.08
        setup:                  0.17   0.16
        sum:                    0.00   0.00
        symm:                   0.25   0.25
  input:                        0.25   0.26
    vector:                     0.02   0.02
      density:                  0.00   0.00
      evals:                    0.00   0.00
      extrap:                   0.01   0.00
      fock:                     0.00   0.01
        accum:                  0.00   0.00
        ao_gmat:                0.00   0.00
          start thread:         0.00   0.00
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.00   0.00
        setup:                  0.00   0.00
        sum:                    0.00   0.00
        symm:                   0.00   0.00

  End Time: Sun Jan  9 18:51:30 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfccpvqzcs.qci0000644001335200001440000000344410250460727023607 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
cc-pVQZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfccpvtzcs.in0000644001335200001440000000305510250460727023442 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     N     [     0.000000000000     0.252365857000     0.000000000000 ]
     H     [    -0.486150513000    -0.084121957000     0.824716866000 ]
     H     [    -0.486150513000    -0.084121957000    -0.824716866000 ]
     H     [     0.952301025000    -0.084121957000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVTZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfccpvtzcs.out0000644001335200001440000002203210250460727023637 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n121
  Start Time: Sun Jan  9 18:37:18 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvtz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     2
      Maximum orthogonalization residual = 2.16204
      Minimum orthogonalization residual = 0.270539
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978937 bytes
      nuclear repulsion energy =   11.9274502439

                       802 integrals
      iter     1 energy =  -55.2019607415 delta = 5.97534e-01
                       802 integrals
      iter     2 energy =  -55.4392428450 delta = 1.84249e-01
                       802 integrals
      iter     3 energy =  -55.4516791940 delta = 4.62186e-02
                       802 integrals
      iter     4 energy =  -55.4526444791 delta = 1.64315e-02
                       802 integrals
      iter     5 energy =  -55.4526850309 delta = 3.57988e-03
                       802 integrals
      iter     6 energy =  -55.4526875619 delta = 9.97984e-04
                       802 integrals
      iter     7 energy =  -55.4526875628 delta = 1.81651e-05

      HOMO is     4  A' =  -0.343041
      LUMO is     5  A' =   0.628812

      total scf energy =  -55.4526875628

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            44    28
        Maximum orthogonalization residual = 6.01927
        Minimum orthogonalization residual = 0.00186039
        The number of electrons in the projected density = 9.99473

  docc = [ 4 1 ]
  nbasis = 72

  Molecular formula H3N

  MPQC options:
    matrixkit     = 
    filename      = basis1_nh3scfccpvtzcs
    restart_file  = basis1_nh3scfccpvtzcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 787170 bytes
  integral cache = 31170782 bytes
  nuclear repulsion energy =   11.9274502439

               2172685 integrals
  iter     1 energy =  -56.0585405259 delta = 4.67972e-02
               2183080 integrals
  iter     2 energy =  -56.2079850630 delta = 1.16682e-02
               2183080 integrals
  iter     3 energy =  -56.2161486489 delta = 2.52046e-03
               2183080 integrals
  iter     4 energy =  -56.2171948076 delta = 1.09376e-03
               2182675 integrals
  iter     5 energy =  -56.2173048591 delta = 2.68025e-04
               2182005 integrals
  iter     6 energy =  -56.2173336063 delta = 2.28949e-04
               2183080 integrals
  iter     7 energy =  -56.2173340897 delta = 1.47339e-05
               2183080 integrals
  iter     8 energy =  -56.2173341602 delta = 7.72565e-06
               2183053 integrals
  iter     9 energy =  -56.2173341682 delta = 3.48969e-06
               2182230 integrals
  iter    10 energy =  -56.2173341691 delta = 1.52136e-06
               2183080 integrals
  iter    11 energy =  -56.2173341691 delta = 3.48598e-07
               2183080 integrals
  iter    12 energy =  -56.2173341691 delta = 1.17363e-08

  HOMO is     4  A' =  -0.417417
  LUMO is     5  A' =   0.138372

  total scf energy =  -56.2173341691

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   N   0.0059617805   0.0058500643  -0.0000000000
       2   H  -0.0095192166  -0.0026337659   0.0133154804
       3   H  -0.0095192166  -0.0026337659  -0.0133154804
       4   H   0.0130766527  -0.0005825325   0.0000000000
Value of the MolecularEnergy:  -56.2173341691


  Gradient of the MolecularEnergy:
      1    0.0015350780
      2   -0.0040003556
      3    0.0262293974
      4    0.0002674311

  Function Parameters:
    value_accuracy    = 5.407546e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.407546e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3N
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.0000000000     0.2523658570     0.0000000000]
         2     H [   -0.4861505130    -0.0841219570     0.8247168660]
         3     H [   -0.4861505130    -0.0841219570    -0.8247168660]
         4     H [    0.9523010250    -0.0841219570     0.0000000000]
      }
    )
    Atomic Masses:
       14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.01475    1    2         N-H
      STRE       s2     1.01475    1    3         N-H
      STRE       s3     1.01000    1    4         N-H
    Bends:
      BEND       b1   108.72635    2    1    3      H-N-H
      BEND       b2   109.95245    2    1    4      H-N-H
      BEND       b3   109.95245    3    1    4      H-N-H
    Out of Plane:
      OUT        o1    54.75160    2    1    3    4   H-N-H-H
      OUT        o2   -54.75160    3    1    2    4   H-N-H-H
      OUT        o3    54.14939    4    1    2    3   H-N-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 72
    nshell = 27
    nprim  = 42
    name = "cc-pVTZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    N   -1.033297  3.475720  4.538826  0.017869  0.000883
      2    H    0.344156  0.654602  0.001137  0.000105
      3    H    0.344156  0.654602  0.001137  0.000105
      4    H    0.344985  0.653750  0.001157  0.000108

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 4 1 ]

  The following keywords in "basis1_nh3scfccpvtzcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         6.71 6.74
  NAO:                        0.08 0.08
  calc:                       6.51 6.52
    compute gradient:         2.07 2.07
      nuc rep:                0.00 0.00
      one electron gradient:  0.07 0.07
      overlap gradient:       0.03 0.03
      two electron gradient:  1.97 1.98
        contribution:         1.85 1.85
          start thread:       1.85 1.85
          stop thread:        0.00 0.00
        setup:                0.12 0.13
    vector:                   4.44 4.44
      density:                0.00 0.01
      evals:                  0.05 0.03
      extrap:                 0.02 0.02
      fock:                   4.34 4.34
        accum:                0.00 0.00
        ao_gmat:              4.23 4.21
          start thread:       4.22 4.21
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.03 0.02
        setup:                0.03 0.04
        sum:                  0.00 0.00
        symm:                 0.05 0.06
  input:                      0.12 0.15
    vector:                   0.02 0.02
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:37:25 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfccpvtzcs.qci0000644001335200001440000000344410250460727023612 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
cc-pVTZ
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfpc0augcs.in0000644001335200001440000000305610250460727023311 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     N     [     0.000000000000     0.252365857000     0.000000000000 ]
     H     [    -0.486150513000    -0.084121957000     0.824716866000 ]
     H     [    -0.486150513000    -0.084121957000    -0.824716866000 ]
     H     [     0.952301025000    -0.084121957000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-0-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfpc0augcs.out0000644001335200001440000002166510250460727023520 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n114
  Start Time: Sun Jan  9 18:47:27 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-0-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     2
      Maximum orthogonalization residual = 2.16204
      Minimum orthogonalization residual = 0.270539
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978937 bytes
      nuclear repulsion energy =   11.9274502439

                       802 integrals
      iter     1 energy =  -55.2019607415 delta = 5.97534e-01
                       802 integrals
      iter     2 energy =  -55.4392428450 delta = 1.84249e-01
                       802 integrals
      iter     3 energy =  -55.4516791940 delta = 4.62186e-02
                       802 integrals
      iter     4 energy =  -55.4526444791 delta = 1.64315e-02
                       802 integrals
      iter     5 energy =  -55.4526850309 delta = 3.57988e-03
                       802 integrals
      iter     6 energy =  -55.4526875619 delta = 9.97984e-04
                       802 integrals
      iter     7 energy =  -55.4526875628 delta = 1.81651e-05

      HOMO is     4  A' =  -0.343041
      LUMO is     5  A' =   0.628812

      total scf energy =  -55.4526875628

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            16     6
        Maximum orthogonalization residual = 5.76082
        Minimum orthogonalization residual = 0.010192
        The number of electrons in the projected density = 9.96161

  docc = [ 4 1 ]
  nbasis = 22

  Molecular formula H3N

  MPQC options:
    matrixkit     = 
    filename      = basis1_nh3scfpc0augcs
    restart_file  = basis1_nh3scfpc0augcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 37320 bytes
  integral cache = 31958632 bytes
  nuclear repulsion energy =   11.9274502439

                 22990 integrals
  iter     1 energy =  -55.9475965331 delta = 1.57298e-01
                 23101 integrals
  iter     2 energy =  -56.0221756749 delta = 2.80925e-02
                 23077 integrals
  iter     3 energy =  -56.0308331220 delta = 9.23773e-03
                 23058 integrals
  iter     4 energy =  -56.0324171751 delta = 3.56716e-03
                 23101 integrals
  iter     5 energy =  -56.0328620779 delta = 2.72186e-03
                 23073 integrals
  iter     6 energy =  -56.0328709088 delta = 4.17406e-04
                 23101 integrals
  iter     7 energy =  -56.0328710632 delta = 5.84789e-05
                 23065 integrals
  iter     8 energy =  -56.0328710785 delta = 2.13163e-05
                 23004 integrals
  iter     9 energy =  -56.0328710803 delta = 8.40658e-06
                 23101 integrals
  iter    10 energy =  -56.0328710803 delta = 1.21524e-06
                 23101 integrals
  iter    11 energy =  -56.0328710803 delta = 4.86704e-08
                 23092 integrals
  iter    12 energy =  -56.0328710803 delta = 2.39452e-08

  HOMO is     4  A' =  -0.419982
  LUMO is     5  A' =   0.041288

  total scf energy =  -56.0328710803

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   N   0.0063458463   0.0171751038  -0.0000000000
       2   H  -0.0000386172  -0.0064274564  -0.0032236008
       3   H  -0.0000386172  -0.0064274564   0.0032236008
       4   H  -0.0062686119  -0.0043201910  -0.0000000000
Value of the MolecularEnergy:  -56.0328710803


  Gradient of the MolecularEnergy:
      1    0.0074208645
      2   -0.0042287224
      3   -0.0047986731
      4   -0.0002541829

  Function Parameters:
    value_accuracy    = 3.437172e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.437172e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3N
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.0000000000     0.2523658570     0.0000000000]
         2     H [   -0.4861505130    -0.0841219570     0.8247168660]
         3     H [   -0.4861505130    -0.0841219570    -0.8247168660]
         4     H [    0.9523010250    -0.0841219570     0.0000000000]
      }
    )
    Atomic Masses:
       14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.01475    1    2         N-H
      STRE       s2     1.01475    1    3         N-H
      STRE       s3     1.01000    1    4         N-H
    Bends:
      BEND       b1   108.72635    2    1    3      H-N-H
      BEND       b2   109.95245    2    1    4      H-N-H
      BEND       b3   109.95245    3    1    4      H-N-H
    Out of Plane:
      OUT        o1    54.75160    2    1    3    4   H-N-H-H
      OUT        o2   -54.75160    3    1    2    4   H-N-H-H
      OUT        o3    54.14939    4    1    2    3   H-N-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 22
    nshell = 16
    nprim  = 24
    name = "pc-0-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    N   -1.161192  3.495663  4.665529
      2    H    0.386960  0.613040
      3    H    0.386960  0.613040
      4    H    0.387271  0.612729

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 4 1 ]

  The following keywords in "basis1_nh3scfpc0augcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.26 0.29
  NAO:                        0.02 0.02
  calc:                       0.18 0.18
    compute gradient:         0.05 0.05
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.04 0.04
        contribution:         0.04 0.04
          start thread:       0.04 0.04
          stop thread:        0.00 0.00
        setup:                0.00 0.01
    vector:                   0.13 0.12
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.01
      fock:                   0.09 0.10
        accum:                0.00 0.00
        ao_gmat:              0.06 0.07
          start thread:       0.06 0.07
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.06 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:28 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfpc0augcs.qci0000644001335200001440000000356110250460727023460 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-0-aug
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
cs
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfpc0cs.in0000644001335200001440000000305210250460727022610 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     N     [     0.000000000000     0.252365857000     0.000000000000 ]
     H     [    -0.486150513000    -0.084121957000     0.824716866000 ]
     H     [    -0.486150513000    -0.084121957000    -0.824716866000 ]
     H     [     0.952301025000    -0.084121957000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-0"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfpc0cs.out0000644001335200001440000002135610250460727023020 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n113
  Start Time: Sun Jan  9 18:48:29 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-0.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     2
      Maximum orthogonalization residual = 2.16204
      Minimum orthogonalization residual = 0.270539
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978937 bytes
      nuclear repulsion energy =   11.9274502439

                       802 integrals
      iter     1 energy =  -55.2019607415 delta = 5.97534e-01
                       802 integrals
      iter     2 energy =  -55.4392428450 delta = 1.84249e-01
                       802 integrals
      iter     3 energy =  -55.4516791940 delta = 4.62186e-02
                       802 integrals
      iter     4 energy =  -55.4526444791 delta = 1.64315e-02
                       802 integrals
      iter     5 energy =  -55.4526850309 delta = 3.57988e-03
                       802 integrals
      iter     6 energy =  -55.4526875619 delta = 9.97984e-04
                       802 integrals
      iter     7 energy =  -55.4526875628 delta = 1.81651e-05

      HOMO is     4  A' =  -0.343041
      LUMO is     5  A' =   0.628812

      total scf energy =  -55.4526875628

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            11     4
        Maximum orthogonalization residual = 3.35838
        Minimum orthogonalization residual = 0.149087
        The number of electrons in the projected density = 9.95691

  docc = [ 4 1 ]
  nbasis = 15

  Molecular formula H3N

  MPQC options:
    matrixkit     = 
    filename      = basis1_nh3scfpc0cs
    restart_file  = basis1_nh3scfpc0cs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 25170 bytes
  integral cache = 31972910 bytes
  nuclear repulsion energy =   11.9274502439

                  5537 integrals
  iter     1 energy =  -55.9498096685 delta = 2.24418e-01
                  5563 integrals
  iter     2 energy =  -56.0120293420 delta = 3.57818e-02
                  5548 integrals
  iter     3 energy =  -56.0174590712 delta = 1.02174e-02
                  5498 integrals
  iter     4 energy =  -56.0182034778 delta = 3.75351e-03
                  5563 integrals
  iter     5 energy =  -56.0182954306 delta = 1.69015e-03
                  5563 integrals
  iter     6 energy =  -56.0182959046 delta = 1.33717e-04
                  5563 integrals
  iter     7 energy =  -56.0182959091 delta = 1.14981e-05
                  5542 integrals
  iter     8 energy =  -56.0182959093 delta = 1.60079e-06
                  5563 integrals
  iter     9 energy =  -56.0182959092 delta = 5.81962e-07
                  5550 integrals
  iter    10 energy =  -56.0182959092 delta = 3.39133e-07

  HOMO is     4  A' =  -0.405470
  LUMO is     5  A' =   0.269708

  total scf energy =  -56.0182959092

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   N   0.0062935268   0.0196194785   0.0000000000
       2   H  -0.0006306604  -0.0072304638  -0.0022003028
       3   H  -0.0006306604  -0.0072304638   0.0022003028
       4   H  -0.0050322061  -0.0051585508   0.0000000000
Value of the MolecularEnergy:  -56.0182959092


  Gradient of the MolecularEnergy:
      1    0.0083719150
      2   -0.0041940754
      3   -0.0025166650
      4   -0.0002505401

  Function Parameters:
    value_accuracy    = 9.637146e-09 (1.000000e-08) (computed)
    gradient_accuracy = 9.637146e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3N
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.0000000000     0.2523658570     0.0000000000]
         2     H [   -0.4861505130    -0.0841219570     0.8247168660]
         3     H [   -0.4861505130    -0.0841219570    -0.8247168660]
         4     H [    0.9523010250    -0.0841219570     0.0000000000]
      }
    )
    Atomic Masses:
       14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.01475    1    2         N-H
      STRE       s2     1.01475    1    3         N-H
      STRE       s3     1.01000    1    4         N-H
    Bends:
      BEND       b1   108.72635    2    1    3      H-N-H
      BEND       b2   109.95245    2    1    4      H-N-H
      BEND       b3   109.95245    3    1    4      H-N-H
    Out of Plane:
      OUT        o1    54.75160    2    1    3    4   H-N-H-H
      OUT        o2   -54.75160    3    1    2    4   H-N-H-H
      OUT        o3    54.14939    4    1    2    3   H-N-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 15
    nshell = 11
    nprim  = 19
    name = "pc-0"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    N   -1.027886  3.401161  4.626725
      2    H    0.342349  0.657651
      3    H    0.342349  0.657651
      4    H    0.343188  0.656812

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 4 1 ]

  The following keywords in "basis1_nh3scfpc0cs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.16 0.18
  NAO:                        0.01 0.01
  calc:                       0.07 0.07
    compute gradient:         0.03 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.02 0.02
        contribution:         0.02 0.01
          start thread:       0.02 0.01
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.04 0.05
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.03 0.03
        accum:                0.00 0.00
        ao_gmat:              0.01 0.02
          start thread:       0.01 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.08 0.09
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:29 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfpc0cs.qci0000644001335200001440000000355510250460727022766 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-0
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
cs
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfpc1augcs.in0000644001335200001440000000305610250460727023312 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     N     [     0.000000000000     0.252365857000     0.000000000000 ]
     H     [    -0.486150513000    -0.084121957000     0.824716866000 ]
     H     [    -0.486150513000    -0.084121957000    -0.824716866000 ]
     H     [     0.952301025000    -0.084121957000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-1-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfpc1augcs.out0000644001335200001440000002175210250460727023516 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n106
  Start Time: Sun Jan  9 18:47:25 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-1-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     2
      Maximum orthogonalization residual = 2.16204
      Minimum orthogonalization residual = 0.270539
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978937 bytes
      nuclear repulsion energy =   11.9274502439

                       802 integrals
      iter     1 energy =  -55.2019607415 delta = 5.97534e-01
                       802 integrals
      iter     2 energy =  -55.4392428450 delta = 1.84249e-01
                       802 integrals
      iter     3 energy =  -55.4516791940 delta = 4.62186e-02
                       802 integrals
      iter     4 energy =  -55.4526444791 delta = 1.64315e-02
                       802 integrals
      iter     5 energy =  -55.4526850309 delta = 3.57988e-03
                       802 integrals
      iter     6 energy =  -55.4526875619 delta = 9.97984e-04
                       802 integrals
      iter     7 energy =  -55.4526875628 delta = 1.81651e-05

      HOMO is     4  A' =  -0.343041
      LUMO is     5  A' =   0.628812

      total scf energy =  -55.4526875628

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            32    18
        Maximum orthogonalization residual = 7.22192
        Minimum orthogonalization residual = 0.00319985
        The number of electrons in the projected density = 9.97881

  docc = [ 4 1 ]
  nbasis = 50

  Molecular formula H3N

  MPQC options:
    matrixkit     = 
    filename      = basis1_nh3scfpc1augcs
    restart_file  = basis1_nh3scfpc1augcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 170628 bytes
  integral cache = 31808972 bytes
  nuclear repulsion energy =   11.9274502439

                527577 integrals
  iter     1 energy =  -56.0631654635 delta = 8.28029e-02
                527867 integrals
  iter     2 energy =  -56.1731557898 delta = 1.69848e-02
                527818 integrals
  iter     3 energy =  -56.1832690332 delta = 4.51826e-03
                527778 integrals
  iter     4 energy =  -56.1851442990 delta = 1.88629e-03
                527867 integrals
  iter     5 energy =  -56.1856570366 delta = 1.22414e-03
                527793 integrals
  iter     6 energy =  -56.1856864591 delta = 3.45150e-04
                527867 integrals
  iter     7 energy =  -56.1856870609 delta = 4.50563e-05
                527772 integrals
  iter     8 energy =  -56.1856871032 delta = 1.13042e-05
                527867 integrals
  iter     9 energy =  -56.1856871080 delta = 3.69053e-06
                527818 integrals
  iter    10 energy =  -56.1856871083 delta = 1.05015e-06
                527867 integrals
  iter    11 energy =  -56.1856871083 delta = 1.00171e-07
                527842 integrals
  iter    12 energy =  -56.1856871083 delta = 3.18446e-08

  HOMO is     4  A' =  -0.421406
  LUMO is     5  A' =   0.031292

  total scf energy =  -56.1856871083

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   N   0.0060280659   0.0014964477   0.0000000000
       2   H  -0.0076989944  -0.0012004018   0.0102515062
       3   H  -0.0076989944  -0.0012004018  -0.0102515062
       4   H   0.0093699230   0.0009043560   0.0000000000
Value of the MolecularEnergy:  -56.1856871083


  Gradient of the MolecularEnergy:
      1   -0.0000705434
      2   -0.0040444044
      3    0.0196842421
      4    0.0002909378

  Function Parameters:
    value_accuracy    = 2.867411e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.867411e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3N
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.0000000000     0.2523658570     0.0000000000]
         2     H [   -0.4861505130    -0.0841219570     0.8247168660]
         3     H [   -0.4861505130    -0.0841219570    -0.8247168660]
         4     H [    0.9523010250    -0.0841219570     0.0000000000]
      }
    )
    Atomic Masses:
       14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.01475    1    2         N-H
      STRE       s2     1.01475    1    3         N-H
      STRE       s3     1.01000    1    4         N-H
    Bends:
      BEND       b1   108.72635    2    1    3      H-N-H
      BEND       b2   109.95245    2    1    4      H-N-H
      BEND       b3   109.95245    3    1    4      H-N-H
    Out of Plane:
      OUT        o1    54.75160    2    1    3    4   H-N-H-H
      OUT        o2   -54.75160    3    1    2    4   H-N-H-H
      OUT        o3    54.14939    4    1    2    3   H-N-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 50
    nshell = 24
    nprim  = 40
    name = "pc-1-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    N   -1.094756  3.498101  4.586564  0.010092
      2    H    0.364868  0.631058  0.004074
      3    H    0.364868  0.631058  0.004074
      4    H    0.365021  0.630871  0.004108

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 4 1 ]

  The following keywords in "basis1_nh3scfpc1augcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         1.75 1.76
  NAO:                        0.05 0.05
  calc:                       1.60 1.60
    compute gradient:         0.58 0.58
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.01 0.01
      two electron gradient:  0.54 0.54
        contribution:         0.50 0.50
          start thread:       0.50 0.50
          stop thread:        0.00 0.00
        setup:                0.04 0.04
    vector:                   1.02 1.02
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.96 0.97
        accum:                0.00 0.00
        ao_gmat:              0.90 0.89
          start thread:       0.90 0.89
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.01
        setup:                0.03 0.02
        sum:                  0.00 0.00
        symm:                 0.03 0.04
  input:                      0.10 0.11
    vector:                   0.02 0.02
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:26 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfpc1augcs.qci0000644001335200001440000000356110250460727023461 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-1-aug
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
cs
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfpc1cs.in0000644001335200001440000000305210250460727022611 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     N     [     0.000000000000     0.252365857000     0.000000000000 ]
     H     [    -0.486150513000    -0.084121957000     0.824716866000 ]
     H     [    -0.486150513000    -0.084121957000    -0.824716866000 ]
     H     [     0.952301025000    -0.084121957000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-1"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfpc1cs.out0000644001335200001440000002172710250460727023023 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n111
  Start Time: Sun Jan  9 18:49:17 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-1.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     2
      Maximum orthogonalization residual = 2.16204
      Minimum orthogonalization residual = 0.270539
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978937 bytes
      nuclear repulsion energy =   11.9274502439

                       802 integrals
      iter     1 energy =  -55.2019607415 delta = 5.97534e-01
                       802 integrals
      iter     2 energy =  -55.4392428450 delta = 1.84249e-01
                       802 integrals
      iter     3 energy =  -55.4516791940 delta = 4.62186e-02
                       802 integrals
      iter     4 energy =  -55.4526444791 delta = 1.64315e-02
                       802 integrals
      iter     5 energy =  -55.4526850309 delta = 3.57988e-03
                       802 integrals
      iter     6 energy =  -55.4526875619 delta = 9.97984e-04
                       802 integrals
      iter     7 energy =  -55.4526875628 delta = 1.81651e-05

      HOMO is     4  A' =  -0.343041
      LUMO is     5  A' =   0.628812

      total scf energy =  -55.4526875628

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            19    10
        Maximum orthogonalization residual = 4.36561
        Minimum orthogonalization residual = 0.043568
        The number of electrons in the projected density = 9.97179

  docc = [ 4 1 ]
  nbasis = 29

  Molecular formula H3N

  MPQC options:
    matrixkit     = 
    filename      = basis1_nh3scfpc1cs
    restart_file  = basis1_nh3scfpc1cs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 134592 bytes
  integral cache = 31858448 bytes
  nuclear repulsion energy =   11.9274502439

                 66268 integrals
  iter     1 energy =  -56.0551474673 delta = 1.38628e-01
                 66820 integrals
  iter     2 energy =  -56.1687883114 delta = 2.82628e-02
                 66633 integrals
  iter     3 energy =  -56.1778812862 delta = 7.36571e-03
                 66432 integrals
  iter     4 energy =  -56.1796237735 delta = 3.11104e-03
                 66820 integrals
  iter     5 energy =  -56.1798826826 delta = 1.44212e-03
                 66543 integrals
  iter     6 energy =  -56.1798900152 delta = 2.73412e-04
                 66820 integrals
  iter     7 energy =  -56.1798902692 delta = 4.42044e-05
                 66820 integrals
  iter     8 energy =  -56.1798903274 delta = 2.72740e-05
                 66381 integrals
  iter     9 energy =  -56.1798903308 delta = 8.23019e-06
                 66820 integrals
  iter    10 energy =  -56.1798903312 delta = 7.40115e-07
                 66820 integrals
  iter    11 energy =  -56.1798903312 delta = 2.45222e-08
                 66820 integrals
  iter    12 energy =  -56.1798903312 delta = 1.48199e-08

  HOMO is     4  A' =  -0.416521
  LUMO is     5  A' =   0.169392

  total scf energy =  -56.1798903312

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   N   0.0061532833   0.0013714824  -0.0000000000
       2   H  -0.0075739440  -0.0011736820   0.0099759750
       3   H  -0.0075739440  -0.0011736820  -0.0099759750
       4   H   0.0089946048   0.0009758816   0.0000000000
Value of the MolecularEnergy:  -56.1798903312


  Gradient of the MolecularEnergy:
      1   -0.0001033698
      2   -0.0041277754
      3    0.0191221975
      4    0.0002852390

  Function Parameters:
    value_accuracy    = 3.858953e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.858953e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3N
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.0000000000     0.2523658570     0.0000000000]
         2     H [   -0.4861505130    -0.0841219570     0.8247168660]
         3     H [   -0.4861505130    -0.0841219570    -0.8247168660]
         4     H [    0.9523010250    -0.0841219570     0.0000000000]
      }
    )
    Atomic Masses:
       14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.01475    1    2         N-H
      STRE       s2     1.01475    1    3         N-H
      STRE       s3     1.01000    1    4         N-H
    Bends:
      BEND       b1   108.72635    2    1    3      H-N-H
      BEND       b2   109.95245    2    1    4      H-N-H
      BEND       b3   109.95245    3    1    4      H-N-H
    Out of Plane:
      OUT        o1    54.75160    2    1    3    4   H-N-H-H
      OUT        o2   -54.75160    3    1    2    4   H-N-H-H
      OUT        o3    54.14939    4    1    2    3   H-N-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 29
    nshell = 15
    nprim  = 31
    name = "pc-1"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    N   -1.076774  3.504856  4.565086  0.006832
      2    H    0.358935  0.638146  0.002919
      3    H    0.358935  0.638146  0.002919
      4    H    0.358903  0.638149  0.002948

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 4 1 ]

  The following keywords in "basis1_nh3scfpc1cs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.47 0.49
  NAO:                        0.03 0.02
  calc:                       0.36 0.37
    compute gradient:         0.15 0.16
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.01
      two electron gradient:  0.14 0.14
        contribution:         0.11 0.12
          start thread:       0.11 0.12
          stop thread:        0.00 0.00
        setup:                0.03 0.02
    vector:                   0.21 0.21
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.17 0.18
        accum:                0.00 0.00
        ao_gmat:              0.15 0.15
          start thread:       0.15 0.14
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.02
  input:                      0.08 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:49:18 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfpc1cs.qci0000644001335200001440000000355510250460727022767 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-1
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
cs
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfpc2augcs.in0000644001335200001440000000305610250460727023313 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     N     [     0.000000000000     0.252365857000     0.000000000000 ]
     H     [    -0.486150513000    -0.084121957000     0.824716866000 ]
     H     [    -0.486150513000    -0.084121957000    -0.824716866000 ]
     H     [     0.952301025000    -0.084121957000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-2-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfpc2augcs.out0000644001335200001440000002216210250460727023513 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n97
  Start Time: Sun Jan  9 18:47:18 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-2-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     2
      Maximum orthogonalization residual = 2.16204
      Minimum orthogonalization residual = 0.270539
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978937 bytes
      nuclear repulsion energy =   11.9274502439

                       802 integrals
      iter     1 energy =  -55.2019607415 delta = 5.97534e-01
                       802 integrals
      iter     2 energy =  -55.4392428450 delta = 1.84249e-01
                       802 integrals
      iter     3 energy =  -55.4516791940 delta = 4.62186e-02
                       802 integrals
      iter     4 energy =  -55.4526444791 delta = 1.64315e-02
                       802 integrals
      iter     5 energy =  -55.4526850309 delta = 3.57988e-03
                       802 integrals
      iter     6 energy =  -55.4526875619 delta = 9.97984e-04
                       802 integrals
      iter     7 energy =  -55.4526875628 delta = 1.81651e-05

      HOMO is     4  A' =  -0.343041
      LUMO is     5  A' =   0.628812

      total scf energy =  -55.4526875628

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            69    46
        Maximum orthogonalization residual = 9.00317
        Minimum orthogonalization residual = 0.000108915
        The number of electrons in the projected density = 9.99015

  docc = [ 4 1 ]
  nbasis = 115

  Molecular formula H3N

  MPQC options:
    matrixkit     = 
    filename      = basis1_nh3scfpc2augcs
    restart_file  = basis1_nh3scfpc2augcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 853445 bytes
  integral cache = 31039835 bytes
  nuclear repulsion energy =   11.9274502439

              13455407 integrals
  iter     1 energy =  -56.0844917649 delta = 3.35950e-02
              13456627 integrals
  iter     2 energy =  -56.2097286795 delta = 1.20434e-02
              13456578 integrals
  iter     3 energy =  -56.2188446972 delta = 1.55092e-03
              13456627 integrals
  iter     4 energy =  -56.2203982627 delta = 6.60419e-04
              13456417 integrals
  iter     5 energy =  -56.2206336209 delta = 2.04894e-04
              13456578 integrals
  iter     6 energy =  -56.2207228715 delta = 2.25432e-04
              13456627 integrals
  iter     7 energy =  -56.2207235611 delta = 1.73390e-05
              13456543 integrals
  iter     8 energy =  -56.2207236447 delta = 6.47895e-06
              13456336 integrals
  iter     9 energy =  -56.2207236514 delta = 1.85725e-06
              13456627 integrals
  iter    10 energy =  -56.2207236524 delta = 8.00735e-07
              13456627 integrals
  iter    11 energy =  -56.2207236524 delta = 4.02903e-08
              13456578 integrals
  iter    12 energy =  -56.2207236524 delta = 3.13374e-08

  HOMO is     4  A' =  -0.421117
  LUMO is     5  A' =   0.025731

  total scf energy =  -56.2207236524

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   N   0.0059748749   0.0084179132   0.0000000000
       2   H  -0.0097006583  -0.0034852965   0.0136307699
       3   H  -0.0097006583  -0.0034852965  -0.0136307699
       4   H   0.0134264417  -0.0014473202   0.0000000000
Value of the MolecularEnergy:  -56.2207236524


  Gradient of the MolecularEnergy:
      1    0.0025881599
      2   -0.0040094229
      3    0.0271083820
      4    0.0002830268

  Function Parameters:
    value_accuracy    = 3.220520e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.220520e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3N
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.0000000000     0.2523658570     0.0000000000]
         2     H [   -0.4861505130    -0.0841219570     0.8247168660]
         3     H [   -0.4861505130    -0.0841219570    -0.8247168660]
         4     H [    0.9523010250    -0.0841219570     0.0000000000]
      }
    )
    Atomic Masses:
       14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.01475    1    2         N-H
      STRE       s2     1.01475    1    3         N-H
      STRE       s3     1.01000    1    4         N-H
    Bends:
      BEND       b1   108.72635    2    1    3      H-N-H
      BEND       b2   109.95245    2    1    4      H-N-H
      BEND       b3   109.95245    3    1    4      H-N-H
    Out of Plane:
      OUT        o1    54.75160    2    1    3    4   H-N-H-H
      OUT        o2   -54.75160    3    1    2    4   H-N-H-H
      OUT        o3    54.14939    4    1    2    3   H-N-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 115
    nshell = 41
    nprim  = 65
    name = "pc-2-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    N   -1.075777  3.470739  4.584792  0.018982  0.001264
      2    H    0.358307  0.638963  0.002169  0.000560
      3    H    0.358307  0.638963  0.002169  0.000560
      4    H    0.359162  0.638092  0.002173  0.000573

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 4 1 ]

  The following keywords in "basis1_nh3scfpc2augcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         48.03 48.05
  NAO:                         0.21  0.21
  calc:                       47.66 47.66
    compute gradient:         12.30 12.29
      nuc rep:                 0.00  0.00
      one electron gradient:   0.19  0.19
      overlap gradient:        0.07  0.06
      two electron gradient:  12.04 12.04
        contribution:         11.73 11.72
          start thread:       11.71 11.72
          stop thread:         0.00  0.00
        setup:                 0.31  0.32
    vector:                   35.36 35.37
      density:                 0.01  0.02
      evals:                   0.09  0.09
      extrap:                  0.08  0.07
      fock:                   35.10 35.11
        accum:                 0.00  0.00
        ao_gmat:              34.76 34.78
          start thread:       34.76 34.76
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.05  0.05
        setup:                 0.09  0.10
        sum:                   0.00  0.00
        symm:                  0.16  0.16
  input:                       0.16  0.17
    vector:                    0.02  0.02
      density:                 0.00  0.00
      evals:                   0.01  0.00
      extrap:                  0.00  0.00
      fock:                    0.01  0.01
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.00
          start thread:        0.00  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.01  0.00

  End Time: Sun Jan  9 18:48:06 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfpc2augcs.qci0000644001335200001440000000356110250460727023462 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-2-aug
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
cs
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfpc2cs.in0000644001335200001440000000305210250460727022612 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     N     [     0.000000000000     0.252365857000     0.000000000000 ]
     H     [    -0.486150513000    -0.084121957000     0.824716866000 ]
     H     [    -0.486150513000    -0.084121957000    -0.824716866000 ]
     H     [     0.952301025000    -0.084121957000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-2"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfpc2cs.out0000644001335200001440000002201210250460727023010 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n81
  Start Time: Sun Jan  9 18:48:35 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-2.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     2
      Maximum orthogonalization residual = 2.16204
      Minimum orthogonalization residual = 0.270539
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978937 bytes
      nuclear repulsion energy =   11.9274502439

                       802 integrals
      iter     1 energy =  -55.2019607415 delta = 5.97534e-01
                       802 integrals
      iter     2 energy =  -55.4392428450 delta = 1.84249e-01
                       802 integrals
      iter     3 energy =  -55.4516791940 delta = 4.62186e-02
                       802 integrals
      iter     4 energy =  -55.4526444791 delta = 1.64315e-02
                       802 integrals
      iter     5 energy =  -55.4526850309 delta = 3.57988e-03
                       802 integrals
      iter     6 energy =  -55.4526875619 delta = 9.97984e-04
                       802 integrals
      iter     7 energy =  -55.4526875628 delta = 1.81651e-05

      HOMO is     4  A' =  -0.343041
      LUMO is     5  A' =   0.628812

      total scf energy =  -55.4526875628

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            44    28
        Maximum orthogonalization residual = 6.37445
        Minimum orthogonalization residual = 0.00273591
        The number of electrons in the projected density = 9.98962

  docc = [ 4 1 ]
  nbasis = 72

  Molecular formula H3N

  MPQC options:
    matrixkit     = 
    filename      = basis1_nh3scfpc2cs
    restart_file  = basis1_nh3scfpc2cs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 767710 bytes
  integral cache = 31190242 bytes
  nuclear repulsion energy =   11.9274502439

               2167813 integrals
  iter     1 energy =  -56.0833919521 delta = 5.05963e-02
               2180893 integrals
  iter     2 energy =  -56.2093641164 delta = 1.06041e-02
               2179759 integrals
  iter     3 energy =  -56.2183168094 delta = 2.41168e-03
               2172860 integrals
  iter     4 energy =  -56.2197683758 delta = 1.23298e-03
               2180893 integrals
  iter     5 energy =  -56.2200177072 delta = 4.92820e-04
               2176753 integrals
  iter     6 energy =  -56.2200503220 delta = 2.63465e-04
               2180893 integrals
  iter     7 energy =  -56.2200506261 delta = 1.68962e-05
               2178949 integrals
  iter     8 energy =  -56.2200506659 delta = 5.01687e-06
               2174816 integrals
  iter     9 energy =  -56.2200506739 delta = 3.67131e-06
               2180893 integrals
  iter    10 energy =  -56.2200506741 delta = 6.77829e-07
               2172281 integrals
  iter    11 energy =  -56.2200506741 delta = 1.26188e-07
               2169556 integrals
  iter    12 energy =  -56.2200506741 delta = 7.30286e-08

  HOMO is     4  A' =  -0.420416
  LUMO is     5  A' =   0.111436

  total scf energy =  -56.2200506741

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   N   0.0059831726   0.0088471641  -0.0000000000
       2   H  -0.0098002797  -0.0036283560   0.0137907322
       3   H  -0.0098002797  -0.0036283560  -0.0137907322
       4   H   0.0136173868  -0.0015904521  -0.0000000000
Value of the MolecularEnergy:  -56.2200506741


  Gradient of the MolecularEnergy:
      1    0.0027564537
      2   -0.0040148718
      3    0.0274728458
      4    0.0002794000

  Function Parameters:
    value_accuracy    = 7.341376e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.341376e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3N
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.0000000000     0.2523658570     0.0000000000]
         2     H [   -0.4861505130    -0.0841219570     0.8247168660]
         3     H [   -0.4861505130    -0.0841219570    -0.8247168660]
         4     H [    0.9523010250    -0.0841219570     0.0000000000]
      }
    )
    Atomic Masses:
       14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.01475    1    2         N-H
      STRE       s2     1.01475    1    3         N-H
      STRE       s3     1.01000    1    4         N-H
    Bends:
      BEND       b1   108.72635    2    1    3      H-N-H
      BEND       b2   109.95245    2    1    4      H-N-H
      BEND       b3   109.95245    3    1    4      H-N-H
    Out of Plane:
      OUT        o1    54.75160    2    1    3    4   H-N-H-H
      OUT        o2   -54.75160    3    1    2    4   H-N-H-H
      OUT        o3    54.14939    4    1    2    3   H-N-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 72
    nshell = 28
    nprim  = 52
    name = "pc-2"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    N   -1.074276  3.469744  4.585457  0.018077  0.000997
      2    H    0.357791  0.640869  0.001172  0.000168
      3    H    0.357791  0.640869  0.001172  0.000168
      4    H    0.358693  0.639945  0.001188  0.000174

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 4 1 ]

  The following keywords in "basis1_nh3scfpc2cs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         7.54 7.57
  NAO:                        0.09 0.09
  calc:                       7.34 7.36
    compute gradient:         2.59 2.59
      nuc rep:                0.00 0.00
      one electron gradient:  0.08 0.08
      overlap gradient:       0.03 0.03
      two electron gradient:  2.48 2.48
        contribution:         2.34 2.34
          start thread:       2.34 2.34
          stop thread:        0.00 0.00
        setup:                0.14 0.14
    vector:                   4.75 4.77
      density:                0.02 0.01
      evals:                  0.04 0.03
      extrap:                 0.02 0.02
      fock:                   4.64 4.66
        accum:                0.00 0.00
        ao_gmat:              4.51 4.52
          start thread:       4.51 4.52
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.02 0.02
        setup:                0.03 0.04
        sum:                  0.00 0.00
        symm:                 0.07 0.07
  input:                      0.11 0.12
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:42 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfpc2cs.qci0000644001335200001440000000355510250460727022770 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-2
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
cs
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfpc3augcs.in0000644001335200001440000000305610250460727023314 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     N     [     0.000000000000     0.252365857000     0.000000000000 ]
     H     [    -0.486150513000    -0.084121957000     0.824716866000 ]
     H     [    -0.486150513000    -0.084121957000    -0.824716866000 ]
     H     [     0.952301025000    -0.084121957000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-3-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfpc3augcs.out0000644001335200001440000002224010250460727023511 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n116
  Start Time: Sun Jan  9 18:47:14 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-3-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     2
      Maximum orthogonalization residual = 2.16204
      Minimum orthogonalization residual = 0.270539
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978937 bytes
      nuclear repulsion energy =   11.9274502439

                       802 integrals
      iter     1 energy =  -55.2019607415 delta = 5.97534e-01
                       802 integrals
      iter     2 energy =  -55.4392428450 delta = 1.84249e-01
                       802 integrals
      iter     3 energy =  -55.4516791940 delta = 4.62186e-02
                       802 integrals
      iter     4 energy =  -55.4526444791 delta = 1.64315e-02
                       802 integrals
      iter     5 energy =  -55.4526850309 delta = 3.57988e-03
                       802 integrals
      iter     6 energy =  -55.4526875619 delta = 9.97984e-04
                       802 integrals
      iter     7 energy =  -55.4526875628 delta = 1.81651e-05

      HOMO is     4  A' =  -0.343041
      LUMO is     5  A' =   0.628812

      total scf energy =  -55.4526875628

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):           139   100
        Maximum orthogonalization residual = 11.4971
        Minimum orthogonalization residual = 5.48795e-06
        The number of electrons in the projected density = 9.99781

  docc = [ 4 1 ]
  nbasis = 239

  Molecular formula H3N

  MPQC options:
    matrixkit     = 
    filename      = basis1_nh3scfpc3augcs
    restart_file  = basis1_nh3scfpc3augcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3718548 bytes
  integral cache = 27822572 bytes
  nuclear repulsion energy =   11.9274502439

             236701082 integrals
  iter     1 energy =  -56.0314775145 delta = 1.16174e-02
             237645779 integrals
  iter     2 energy =  -56.2133589501 delta = 6.06181e-03
             237066829 integrals
  iter     3 energy =  -56.2223084872 delta = 7.39107e-04
             238397620 integrals
  iter     4 energy =  -56.2238765006 delta = 3.14825e-04
             237578224 integrals
  iter     5 energy =  -56.2241088443 delta = 9.47338e-05
             237375314 integrals
  iter     6 energy =  -56.2241667321 delta = 6.11202e-05
             238476728 integrals
  iter     7 energy =  -56.2241697273 delta = 8.77260e-06
             237819746 integrals
  iter     8 energy =  -56.2241702115 delta = 6.13922e-06
             238510301 integrals
  iter     9 energy =  -56.2241702169 delta = 6.92020e-07
             237412901 integrals
  iter    10 energy =  -56.2241702188 delta = 4.00634e-07
             236806213 integrals
  iter    11 energy =  -56.2241702189 delta = 1.35555e-07

  HOMO is     4  A' =  -0.421211
  LUMO is     5  A' =   0.020762

  total scf energy =  -56.2241702189

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   N   0.0059645876   0.0082677051   0.0000000000
       2   H  -0.0096917565  -0.0034343723   0.0136186852
       3   H  -0.0096917565  -0.0034343723  -0.0136186852
       4   H   0.0134189255  -0.0013989606  -0.0000000000
Value of the MolecularEnergy:  -56.2241702189


  Gradient of the MolecularEnergy:
      1    0.0025260487
      2   -0.0040024919
      3    0.0270714047
      4    0.0002809221

  Function Parameters:
    value_accuracy    = 6.204420e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.204420e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3N
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.0000000000     0.2523658570     0.0000000000]
         2     H [   -0.4861505130    -0.0841219570     0.8247168660]
         3     H [   -0.4861505130    -0.0841219570    -0.8247168660]
         4     H [    0.9523010250    -0.0841219570     0.0000000000]
      }
    )
    Atomic Masses:
       14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.01475    1    2         N-H
      STRE       s2     1.01475    1    3         N-H
      STRE       s3     1.01000    1    4         N-H
    Bends:
      BEND       b1   108.72635    2    1    3      H-N-H
      BEND       b2   109.95245    2    1    4      H-N-H
      BEND       b3   109.95245    3    1    4      H-N-H
    Out of Plane:
      OUT        o1    54.75160    2    1    3    4   H-N-H-H
      OUT        o2   -54.75160    3    1    2    4   H-N-H-H
      OUT        o3    54.14939    4    1    2    3   H-N-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 239
    nshell = 71
    nprim  = 101
    name = "pc-3-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    N   -1.056290  3.477323  4.559735  0.016964  0.001830  0.000439
      2    H    0.351868  0.644669  0.002512  0.000756  0.000195
      3    H    0.351868  0.644669  0.002512  0.000756  0.000195
      4    H    0.352554  0.643938  0.002534  0.000776  0.000197

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 4 1 ]

  The following keywords in "basis1_nh3scfpc3augcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         947.64 947.62
  NAO:                          1.00   1.00
  calc:                       946.14 946.12
    compute gradient:         250.01 250.00
      nuc rep:                  0.00   0.00
      one electron gradient:    1.22   1.22
      overlap gradient:         0.37   0.37
      two electron gradient:  248.42 248.41
        contribution:         245.70 245.69
          start thread:       245.68 245.67
          stop thread:          0.00   0.00
        setup:                  2.72   2.71
    vector:                   696.13 696.12
      density:                  0.08   0.10
      evals:                    0.61   0.61
      extrap:                   0.40   0.40
      fock:                   694.71 694.68
        accum:                  0.00   0.00
        ao_gmat:              693.28 693.27
          start thread:       693.28 693.26
          stop thread:          0.00   0.00
        init pmax:              0.02   0.01
        local data:             0.17   0.19
        setup:                  0.44   0.44
        sum:                    0.00   0.00
        symm:                   0.70   0.68
  input:                        0.49   0.50
    vector:                     0.02   0.02
      density:                  0.01   0.00
      evals:                    0.00   0.00
      extrap:                   0.00   0.00
      fock:                     0.01   0.01
        accum:                  0.00   0.00
        ao_gmat:                0.01   0.00
          start thread:         0.01   0.00
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.00   0.00
        setup:                  0.00   0.00
        sum:                    0.00   0.00
        symm:                   0.00   0.00

  End Time: Sun Jan  9 19:03:02 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfpc3augcs.qci0000644001335200001440000000356110250460727023463 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-3-aug
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
cs
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfpc3cs.in0000644001335200001440000000305210250460727022613 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     N     [     0.000000000000     0.252365857000     0.000000000000 ]
     H     [    -0.486150513000    -0.084121957000     0.824716866000 ]
     H     [    -0.486150513000    -0.084121957000    -0.824716866000 ]
     H     [     0.952301025000    -0.084121957000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-3"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfpc3cs.out0000644001335200001440000002234710250460727023024 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n101
  Start Time: Sun Jan  9 18:47:19 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-3.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     2
      Maximum orthogonalization residual = 2.16204
      Minimum orthogonalization residual = 0.270539
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978937 bytes
      nuclear repulsion energy =   11.9274502439

                       802 integrals
      iter     1 energy =  -55.2019607415 delta = 5.97534e-01
                       802 integrals
      iter     2 energy =  -55.4392428450 delta = 1.84249e-01
                       802 integrals
      iter     3 energy =  -55.4516791940 delta = 4.62186e-02
                       802 integrals
      iter     4 energy =  -55.4526444791 delta = 1.64315e-02
                       802 integrals
      iter     5 energy =  -55.4526850309 delta = 3.57988e-03
                       802 integrals
      iter     6 energy =  -55.4526875619 delta = 9.97984e-04
                       802 integrals
      iter     7 energy =  -55.4526875628 delta = 1.81651e-05

      HOMO is     4  A' =  -0.343041
      LUMO is     5  A' =   0.628812

      total scf energy =  -55.4526875628

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            98    68
        Maximum orthogonalization residual = 9.30057
        Minimum orthogonalization residual = 0.0001088
        The number of electrons in the projected density = 9.99776

  docc = [ 4 1 ]
  nbasis = 166

  Molecular formula H3N

  MPQC options:
    matrixkit     = 
    filename      = basis1_nh3scfpc3cs
    restart_file  = basis1_nh3scfpc3cs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3541221 bytes
  integral cache = 28237003 bytes
  nuclear repulsion energy =   11.9274502439

              54641738 integrals
  iter     1 energy =  -56.0318050153 delta = 1.56113e-02
              55775947 integrals
  iter     2 energy =  -56.2133394006 delta = 7.19895e-03
              55262640 integrals
  iter     3 energy =  -56.2223800656 delta = 8.99379e-04
              56436938 integrals
  iter     4 energy =  -56.2238315704 delta = 3.03556e-04
              55365566 integrals
  iter     5 energy =  -56.2240828048 delta = 1.33580e-04
              55150845 integrals
  iter     6 energy =  -56.2241394579 delta = 1.09646e-04
              56634703 integrals
  iter     7 energy =  -56.2241415781 delta = 1.82180e-05
              55225708 integrals
  iter     8 energy =  -56.2241417934 delta = 9.55676e-06
              56697335 integrals
  iter     9 energy =  -56.2241417974 delta = 9.09242e-07
              55527760 integrals
  iter    10 energy =  -56.2241417988 delta = 4.07313e-07
              54962571 integrals
  iter    11 energy =  -56.2241417989 delta = 1.39171e-07
              56749619 integrals
  iter    12 energy =  -56.2241417989 delta = 1.27153e-08

  HOMO is     4  A' =  -0.421177
  LUMO is     5  A' =   0.070637

  total scf energy =  -56.2241417989

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   N   0.0059645584   0.0082771052   0.0000000000
       2   H  -0.0096950048  -0.0034374802   0.0136244321
       3   H  -0.0096950048  -0.0034374802  -0.0136244321
       4   H   0.0134254512  -0.0014021449   0.0000000000
Value of the MolecularEnergy:  -56.2241417989


  Gradient of the MolecularEnergy:
      1    0.0025295889
      2   -0.0040024842
      3    0.0270834751
      4    0.0002812221

  Function Parameters:
    value_accuracy    = 2.085262e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.085262e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3N
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.0000000000     0.2523658570     0.0000000000]
         2     H [   -0.4861505130    -0.0841219570     0.8247168660]
         3     H [   -0.4861505130    -0.0841219570    -0.8247168660]
         4     H [    0.9523010250    -0.0841219570     0.0000000000]
      }
    )
    Atomic Masses:
       14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.01475    1    2         N-H
      STRE       s2     1.01475    1    3         N-H
      STRE       s3     1.01000    1    4         N-H
    Bends:
      BEND       b1   108.72635    2    1    3      H-N-H
      BEND       b2   109.95245    2    1    4      H-N-H
      BEND       b3   109.95245    3    1    4      H-N-H
    Out of Plane:
      OUT        o1    54.75160    2    1    3    4   H-N-H-H
      OUT        o2   -54.75160    3    1    2    4   H-N-H-H
      OUT        o3    54.14939    4    1    2    3   H-N-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 166
    nshell = 54
    nprim  = 84
    name = "pc-3"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    N   -1.057737  3.476822  4.560939  0.017628  0.001857  0.000490
      2    H    0.352351  0.644984  0.002207  0.000335  0.000124
      3    H    0.352351  0.644984  0.002207  0.000335  0.000124
      4    H    0.353035  0.644264  0.002220  0.000354  0.000127

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 4 1 ]

  The following keywords in "basis1_nh3scfpc3cs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         229.92 229.96
  NAO:                          0.44   0.44
  calc:                       229.23 229.24
    compute gradient:          60.95  60.95
      nuc rep:                  0.00   0.00
      one electron gradient:    0.56   0.55
      overlap gradient:         0.17   0.17
      two electron gradient:   60.22  60.22
        contribution:          59.10  59.10
          start thread:        59.09  59.09
          stop thread:          0.00   0.00
        setup:                  1.12   1.12
    vector:                   168.28 168.29
      density:                  0.06   0.04
      evals:                    0.24   0.24
      extrap:                   0.15   0.17
      fock:                   167.64 167.65
        accum:                  0.00   0.00
        ao_gmat:              166.92 166.92
          start thread:       166.92 166.92
          stop thread:          0.00   0.00
        init pmax:              0.01   0.00
        local data:             0.09   0.10
        setup:                  0.23   0.22
        sum:                    0.00   0.00
        symm:                   0.33   0.35
  input:                        0.25   0.28
    vector:                     0.02   0.02
      density:                  0.00   0.00
      evals:                    0.00   0.00
      extrap:                   0.00   0.00
      fock:                     0.01   0.01
        accum:                  0.00   0.00
        ao_gmat:                0.00   0.00
          start thread:         0.00   0.00
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.00   0.00
        setup:                  0.01   0.00
        sum:                    0.00   0.00
        symm:                   0.00   0.00

  End Time: Sun Jan  9 18:51:09 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfpc3cs.qci0000644001335200001440000000355510250460727022771 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-3
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
cs
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfpc4augcs.in0000644001335200001440000000305610250460727023315 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     N     [     0.000000000000     0.252365857000     0.000000000000 ]
     H     [    -0.486150513000    -0.084121957000     0.824716866000 ]
     H     [    -0.486150513000    -0.084121957000    -0.824716866000 ]
     H     [     0.952301025000    -0.084121957000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-4-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfpc4augcs.out0000644001335200001440000002257410250460727023524 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n120
  Start Time: Sun Jan  9 18:37:41 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-4-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     2
      Maximum orthogonalization residual = 2.16204
      Minimum orthogonalization residual = 0.270539
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978937 bytes
      nuclear repulsion energy =   11.9274502439

                       802 integrals
      iter     1 energy =  -55.2019607415 delta = 5.97534e-01
                       802 integrals
      iter     2 energy =  -55.4392428450 delta = 1.84249e-01
                       802 integrals
      iter     3 energy =  -55.4516791940 delta = 4.62186e-02
                       802 integrals
      iter     4 energy =  -55.4526444791 delta = 1.64315e-02
                       802 integrals
      iter     5 energy =  -55.4526850309 delta = 3.57988e-03
                       802 integrals
      iter     6 energy =  -55.4526875619 delta = 9.97984e-04
                       802 integrals
      iter     7 energy =  -55.4526875628 delta = 1.81651e-05

      HOMO is     4  A' =  -0.343041
      LUMO is     5  A' =   0.628812

      total scf energy =  -55.4526875628

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):           233   176
        Maximum orthogonalization residual = 13.2633
        Minimum orthogonalization residual = 1.41178e-06
        The number of electrons in the projected density = 9.99895

  docc = [ 4 1 ]
  nbasis = 409

  Molecular formula H3N

  MPQC options:
    matrixkit     = 
    filename      = basis1_nh3scfpc4augcs
    restart_file  = basis1_nh3scfpc4augcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 13374941 bytes
  integral cache = 17283539 bytes
  nuclear repulsion energy =   11.9274502439

            1950537242 integrals
  iter     1 energy =  -55.9865645484 delta = 1.49860e-02
            1946568656 integrals
  iter     2 energy =  -56.2137320437 delta = 1.39875e-02
            1970075308 integrals
  iter     3 energy =  -56.2227427399 delta = 5.81934e-04
            1952621961 integrals
  iter     4 energy =  -56.2242284869 delta = 1.78358e-04
            1945683867 integrals
  iter     5 energy =  -56.2245346834 delta = 7.67233e-05
            1981059238 integrals
  iter     6 energy =  -56.2245789506 delta = 3.88336e-05
            1985557531 integrals
  iter     7 energy =  -56.2245805886 delta = 3.65153e-06
            1954005982 integrals
  iter     8 energy =  -56.2245807240 delta = 1.18833e-06
            1988512640 integrals
  iter     9 energy =  -56.2245807312 delta = 3.56733e-07
            1949887576 integrals
  iter    10 energy =  -56.2245807324 delta = 1.23593e-07
            1944330602 integrals
  iter    11 energy =  -56.2245807326 delta = 6.64631e-08

  HOMO is     4  A' =  -0.421234
  LUMO is     5  A' =   0.017690

  total scf energy =  -56.2245807326

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   N   0.0059635481   0.0082175751  -0.0000000000
       2   H  -0.0096785656  -0.0034176570   0.0135964827
       3   H  -0.0096785656  -0.0034176570  -0.0135964827
       4   H   0.0133935831  -0.0013822611   0.0000000000
Value of the MolecularEnergy:  -56.2245807326


  Gradient of the MolecularEnergy:
      1    0.0025066072
      2   -0.0040017726
      3    0.0270228537
      4    0.0002803331

  Function Parameters:
    value_accuracy    = 3.432917e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.432917e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3N
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.0000000000     0.2523658570     0.0000000000]
         2     H [   -0.4861505130    -0.0841219570     0.8247168660]
         3     H [   -0.4861505130    -0.0841219570    -0.8247168660]
         4     H [    0.9523010250    -0.0841219570     0.0000000000]
      }
    )
    Atomic Masses:
       14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.01475    1    2         N-H
      STRE       s2     1.01475    1    3         N-H
      STRE       s3     1.01000    1    4         N-H
    Bends:
      BEND       b1   108.72635    2    1    3      H-N-H
      BEND       b2   109.95245    2    1    4      H-N-H
      BEND       b3   109.95245    3    1    4      H-N-H
    Out of Plane:
      OUT        o1    54.75160    2    1    3    4   H-N-H-H
      OUT        o2   -54.75160    3    1    2    4   H-N-H-H
      OUT        o3    54.14939    4    1    2    3   H-N-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 409
    nshell = 105
    nprim  = 138
    name = "pc-4-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    N   -1.049672  3.478290  4.552887  0.015086  0.001797  0.001518  0.000093
      2    H    0.349687  0.646108  0.002891  0.000970  0.000323  0.000020
      3    H    0.349687  0.646108  0.002891  0.000970  0.000323  0.000020
      4    H    0.350298  0.645438  0.002929  0.000990  0.000325  0.000020

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 4 1 ]

  The following keywords in "basis1_nh3scfpc4augcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                   CPU     Wall
mpqc:                         10333.97 10333.86
  NAO:                            3.82     3.83
  calc:                       10328.14 10328.02
    compute gradient:          2949.13  2949.09
      nuc rep:                    0.00     0.00
      one electron gradient:      7.73     7.73
      overlap gradient:           1.69     1.69
      two electron gradient:   2939.70  2939.67
        contribution:          2922.11  2922.08
          start thread:        2922.06  2922.03
          stop thread:            0.00     0.00
        setup:                   17.59    17.59
    vector:                    7379.01  7378.93
      density:                    0.41     0.41
      evals:                      2.95     2.96
      extrap:                     1.72     1.72
      fock:                    7372.12  7372.05
        accum:                    0.00     0.00
        ao_gmat:               7366.93  7366.85
          start thread:        7366.93  7366.85
          stop thread:            0.00     0.00
        init pmax:                0.01     0.02
        local data:               0.56     0.56
        setup:                    1.75     1.75
        sum:                      0.00     0.00
        symm:                     2.58     2.56
  input:                          2.00     2.01
    vector:                       0.02     0.02
      density:                    0.00     0.00
      evals:                      0.01     0.00
      extrap:                     0.01     0.00
      fock:                       0.00     0.01
        accum:                    0.00     0.00
        ao_gmat:                  0.00     0.00
          start thread:           0.00     0.00
          stop thread:            0.00     0.00
        init pmax:                0.00     0.00
        local data:               0.00     0.00
        setup:                    0.00     0.00
        sum:                      0.00     0.00
        symm:                     0.00     0.00

  End Time: Sun Jan  9 21:29:55 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfpc4augcs.qci0000644001335200001440000000356110250460727023464 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-4-aug
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
cs
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfpc4cs.in0000644001335200001440000000305210250460727022614 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     N     [     0.000000000000     0.252365857000     0.000000000000 ]
     H     [    -0.486150513000    -0.084121957000     0.824716866000 ]
     H     [    -0.486150513000    -0.084121957000    -0.824716866000 ]
     H     [     0.952301025000    -0.084121957000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-4"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfpc4cs.out0000644001335200001440000002256010250460727023022 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n122
  Start Time: Sun Jan  9 18:38:06 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-4.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     2
      Maximum orthogonalization residual = 2.16204
      Minimum orthogonalization residual = 0.270539
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978937 bytes
      nuclear repulsion energy =   11.9274502439

                       802 integrals
      iter     1 energy =  -55.2019607415 delta = 5.97534e-01
                       802 integrals
      iter     2 energy =  -55.4392428450 delta = 1.84249e-01
                       802 integrals
      iter     3 energy =  -55.4516791940 delta = 4.62186e-02
                       802 integrals
      iter     4 energy =  -55.4526444791 delta = 1.64315e-02
                       802 integrals
      iter     5 energy =  -55.4526850309 delta = 3.57988e-03
                       802 integrals
      iter     6 energy =  -55.4526875619 delta = 9.97984e-04
                       802 integrals
      iter     7 energy =  -55.4526875628 delta = 1.81651e-05

      HOMO is     4  A' =  -0.343041
      LUMO is     5  A' =   0.628812

      total scf energy =  -55.4526875628

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):           172   126
        Maximum orthogonalization residual = 11.3383
        Minimum orthogonalization residual = 1.56021e-05
        The number of electrons in the projected density = 9.9988

  docc = [ 4 1 ]
  nbasis = 298

  Molecular formula H3N

  MPQC options:
    matrixkit     = 
    filename      = basis1_nh3scfpc4cs
    restart_file  = basis1_nh3scfpc4cs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 13072898 bytes
  integral cache = 18214286 bytes
  nuclear repulsion energy =   11.9274502439

             540986017 integrals
  iter     1 energy =  -55.9885699177 delta = 8.65604e-03
             542876873 integrals
  iter     2 energy =  -56.2137293383 delta = 6.23751e-03
             552053559 integrals
  iter     3 energy =  -56.2227566907 delta = 4.54042e-04
             542240897 integrals
  iter     4 energy =  -56.2242212540 delta = 1.26829e-04
             539516933 integrals
  iter     5 energy =  -56.2245346332 delta = 6.75739e-05
             557090916 integrals
  iter     6 energy =  -56.2245737070 delta = 3.24930e-05
             538587012 integrals
  iter     7 energy =  -56.2245766426 delta = 1.12895e-05
             530785917 integrals
  iter     8 energy =  -56.2245768327 delta = 3.56643e-06
             563262206 integrals
  iter     9 energy =  -56.2245768391 delta = 5.48094e-07
             538366099 integrals
  iter    10 energy =  -56.2245768402 delta = 1.31210e-07
             535690284 integrals
  iter    11 energy =  -56.2245768404 delta = 9.09696e-08
             565795679 integrals
  iter    12 energy =  -56.2245768404 delta = 2.68200e-08

  HOMO is     4  A' =  -0.421231
  LUMO is     5  A' =   0.054028

  total scf energy =  -56.2245768404

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   N   0.0059635156   0.0082141789   0.0000000000
       2   H  -0.0096788455  -0.0034165285   0.0135970202
       3   H  -0.0096788455  -0.0034165285  -0.0135970202
       4   H   0.0133941755  -0.0013811218   0.0000000000
Value of the MolecularEnergy:  -56.2245768404


  Gradient of the MolecularEnergy:
      1    0.0025051500
      2   -0.0040017535
      3    0.0270235012
      4    0.0002803940

  Function Parameters:
    value_accuracy    = 2.198674e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.198674e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3N
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.0000000000     0.2523658570     0.0000000000]
         2     H [   -0.4861505130    -0.0841219570     0.8247168660]
         3     H [   -0.4861505130    -0.0841219570    -0.8247168660]
         4     H [    0.9523010250    -0.0841219570     0.0000000000]
      }
    )
    Atomic Masses:
       14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.01475    1    2         N-H
      STRE       s2     1.01475    1    3         N-H
      STRE       s3     1.01000    1    4         N-H
    Bends:
      BEND       b1   108.72635    2    1    3      H-N-H
      BEND       b2   109.95245    2    1    4      H-N-H
      BEND       b3   109.95245    3    1    4      H-N-H
    Out of Plane:
      OUT        o1    54.75160    2    1    3    4   H-N-H-H
      OUT        o2   -54.75160    3    1    2    4   H-N-H-H
      OUT        o3    54.14939    4    1    2    3   H-N-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 298
    nshell = 84
    nprim  = 117
    name = "pc-4"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    N   -1.050222  3.478271  4.552429  0.016020  0.001925  0.001479  0.000099
      2    H    0.349868  0.646297  0.002748  0.000844  0.000240  0.000002
      3    H    0.349868  0.646297  0.002748  0.000844  0.000240  0.000002
      4    H    0.350485  0.645631  0.002775  0.000865  0.000242  0.000002

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 4 1 ]

  The following keywords in "basis1_nh3scfpc4cs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU    Wall
mpqc:                         2735.12 2735.12
  NAO:                           1.63    1.63
  calc:                       2732.58 2732.55
    compute gradient:          713.58  713.58
      nuc rep:                   0.00    0.00
      one electron gradient:     3.36    3.36
      overlap gradient:          0.77    0.77
      two electron gradient:   709.45  709.45
        contribution:          702.33  702.32
          start thread:        702.31  702.29
          stop thread:           0.00    0.00
        setup:                   7.12    7.12
    vector:                   2019.00 2018.97
      density:                   0.19    0.18
      evals:                     1.20    1.20
      extrap:                    0.73    0.74
      fock:                   2016.10 2016.05
        accum:                   0.00    0.00
        ao_gmat:              2013.32 2013.30
          start thread:       2013.32 2013.30
          stop thread:           0.00    0.00
        init pmax:               0.00    0.01
        local data:              0.34    0.32
        setup:                   0.87    0.89
        sum:                     0.00    0.00
        symm:                    1.30    1.32
  input:                         0.90    0.94
    vector:                      0.02    0.02
      density:                   0.00    0.00
      evals:                     0.00    0.00
      extrap:                    0.01    0.00
      fock:                      0.01    0.01
        accum:                   0.00    0.00
        ao_gmat:                 0.00    0.00
          start thread:          0.00    0.00
          stop thread:           0.00    0.00
        init pmax:               0.00    0.00
        local data:              0.00    0.00
        setup:                   0.00    0.00
        sum:                     0.00    0.00
        symm:                    0.00    0.00

  End Time: Sun Jan  9 19:23:41 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfpc4cs.qci0000644001335200001440000000355510250460727022772 0ustar  cljanssusersne:
  Ne 0 0 0

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-4
method:
scf
restart:
no
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
cs
test_method:
scf
optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfsto2gcs.in0000644001335200001440000000305410250460727023166 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     N     [     0.000000000000     0.252365857000     0.000000000000 ]
     H     [    -0.486150513000    -0.084121957000     0.824716866000 ]
     H     [    -0.486150513000    -0.084121957000    -0.824716866000 ]
     H     [     0.952301025000    -0.084121957000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-2G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfsto2gcs.out0000644001335200001440000002107710250460727023374 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n118
  Start Time: Sun Jan  9 18:48:16 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-2g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     2
      Maximum orthogonalization residual = 2.16204
      Minimum orthogonalization residual = 0.270539
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978937 bytes
      nuclear repulsion energy =   11.9274502439

                       802 integrals
      iter     1 energy =  -55.2019607415 delta = 5.97534e-01
                       802 integrals
      iter     2 energy =  -55.4392428450 delta = 1.84249e-01
                       802 integrals
      iter     3 energy =  -55.4516791940 delta = 4.62186e-02
                       802 integrals
      iter     4 energy =  -55.4526444791 delta = 1.64315e-02
                       802 integrals
      iter     5 energy =  -55.4526850309 delta = 3.57988e-03
                       802 integrals
      iter     6 energy =  -55.4526875619 delta = 9.97984e-04
                       802 integrals
      iter     7 energy =  -55.4526875628 delta = 1.81651e-05

      HOMO is     4  A' =  -0.343041
      LUMO is     5  A' =   0.628812

      total scf energy =  -55.4526875628

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):             6     2
        Maximum orthogonalization residual = 2.15416
        Minimum orthogonalization residual = 0.263731
        The number of electrons in the projected density = 9.97022

  docc = [ 4 1 ]
  nbasis = 8

  Molecular formula H3N

  MPQC options:
    matrixkit     = 
    filename      = basis1_nh3scfsto2gcs
    restart_file  = basis1_nh3scfsto2gcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 13487 bytes
  integral cache = 31985937 bytes
  nuclear repulsion energy =   11.9274502439

                   802 integrals
  iter     1 energy =  -53.8257252144 delta = 6.00860e-01
                   802 integrals
  iter     2 energy =  -53.8295016554 delta = 2.05186e-02
                   802 integrals
  iter     3 energy =  -53.8295703072 delta = 3.58779e-03
                   802 integrals
  iter     4 energy =  -53.8295763331 delta = 1.21928e-03
                   802 integrals
  iter     5 energy =  -53.8295771990 delta = 6.68806e-04
                   802 integrals
  iter     6 energy =  -53.8295771995 delta = 1.20820e-05
                   802 integrals
  iter     7 energy =  -53.8295771995 delta = 4.88308e-07
                   802 integrals
  iter     8 energy =  -53.8295771995 delta = 3.06781e-08

  HOMO is     4  A' =  -0.318850
  LUMO is     5  A' =   0.642486

  total scf energy =  -53.8295771995

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   N   0.0084740056  -0.0584723194  -0.0000000000
       2   H   0.0065744521   0.0183641394  -0.0151628706
       3   H   0.0065744521   0.0183641394   0.0151628706
       4   H  -0.0216229098   0.0217440406   0.0000000000
Value of the MolecularEnergy:  -53.8295771995


  Gradient of the MolecularEnergy:
      1   -0.0233847140
      2   -0.0056651521
      3   -0.0368303199
      4    0.0000223025

  Function Parameters:
    value_accuracy    = 2.678290e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.678290e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3N
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.0000000000     0.2523658570     0.0000000000]
         2     H [   -0.4861505130    -0.0841219570     0.8247168660]
         3     H [   -0.4861505130    -0.0841219570    -0.8247168660]
         4     H [    0.9523010250    -0.0841219570     0.0000000000]
      }
    )
    Atomic Masses:
       14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.01475    1    2         N-H
      STRE       s2     1.01475    1    3         N-H
      STRE       s3     1.01000    1    4         N-H
    Bends:
      BEND       b1   108.72635    2    1    3      H-N-H
      BEND       b2   109.95245    2    1    4      H-N-H
      BEND       b3   109.95245    3    1    4      H-N-H
    Out of Plane:
      OUT        o1    54.75160    2    1    3    4   H-N-H-H
      OUT        o2   -54.75160    3    1    2    4   H-N-H-H
      OUT        o3    54.14939    4    1    2    3   H-N-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 8
    nshell = 5
    nprim  = 10
    name = "STO-2G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    N   -0.358666  3.412219  3.946447
      2    H    0.119136  0.880864
      3    H    0.119136  0.880864
      4    H    0.120394  0.879606

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 4 1 ]

  The following keywords in "basis1_nh3scfsto2gcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.10 0.11
  NAO:                        0.00 0.00
  calc:                       0.03 0.02
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.00
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.07 0.08
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.02 0.00
          start thread:       0.02 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:16 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfsto2gcs.qci0000644001335200001440000000344310250460727023336 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
STO-2G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfsto3gcs.in0000644001335200001440000000305410250460727023167 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     N     [     0.000000000000     0.252365857000     0.000000000000 ]
     H     [    -0.486150513000    -0.084121957000     0.824716866000 ]
     H     [    -0.486150513000    -0.084121957000    -0.824716866000 ]
     H     [     0.952301025000    -0.084121957000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfsto3gcs.out0000644001335200001440000001765710250460727023406 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n84
  Start Time: Sun Jan  9 18:47:33 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     2
      Maximum orthogonalization residual = 2.16204
      Minimum orthogonalization residual = 0.270539
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):             6     2
  Maximum orthogonalization residual = 2.16204
  Minimum orthogonalization residual = 0.270539
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978937 bytes
      nuclear repulsion energy =   11.9274502439

                       802 integrals
      iter     1 energy =  -55.2019607415 delta = 5.97534e-01
                       802 integrals
      iter     2 energy =  -55.4392428450 delta = 1.84249e-01
                       802 integrals
      iter     3 energy =  -55.4516791940 delta = 4.62186e-02
                       802 integrals
      iter     4 energy =  -55.4526444791 delta = 1.64315e-02
                       802 integrals
      iter     5 energy =  -55.4526850309 delta = 3.57988e-03
                       802 integrals
      iter     6 energy =  -55.4526875619 delta = 9.97984e-04
                       802 integrals
      iter     7 energy =  -55.4526875628 delta = 1.81651e-05

      HOMO is     4  A' =  -0.343041
      LUMO is     5  A' =   0.628812

      total scf energy =  -55.4526875628

  docc = [ 4 1 ]
  nbasis = 8

  Molecular formula H3N

  MPQC options:
    matrixkit     = 
    filename      = basis1_nh3scfsto3gcs
    restart_file  = basis1_nh3scfsto3gcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 20487 bytes
  integral cache = 31978937 bytes
  nuclear repulsion energy =   11.9274502439

                   802 integrals
  iter     1 energy =  -55.4526875628 delta = 6.00005e-01
                   802 integrals
  iter     2 energy =  -55.4526875628 delta = 2.45794e-08
                   802 integrals
  iter     3 energy =  -55.4526875628 delta = 1.62202e-08

  HOMO is     4  A' =  -0.343041
  LUMO is     5  A' =   0.628812

  total scf energy =  -55.4526875628

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   N   0.0080159508  -0.0326375788   0.0000000000
       2   H   0.0021291352   0.0098660014  -0.0075437008
       3   H   0.0021291352   0.0098660014   0.0075437008
       4   H  -0.0122742213   0.0129055760  -0.0000000000
Value of the MolecularEnergy:  -55.4526875628


  Gradient of the MolecularEnergy:
      1   -0.0131122517
      2   -0.0053565064
      3   -0.0189194187
      4   -0.0000623521

  Function Parameters:
    value_accuracy    = 1.260480e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.260480e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3N
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.0000000000     0.2523658570     0.0000000000]
         2     H [   -0.4861505130    -0.0841219570     0.8247168660]
         3     H [   -0.4861505130    -0.0841219570    -0.8247168660]
         4     H [    0.9523010250    -0.0841219570     0.0000000000]
      }
    )
    Atomic Masses:
       14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.01475    1    2         N-H
      STRE       s2     1.01475    1    3         N-H
      STRE       s3     1.01000    1    4         N-H
    Bends:
      BEND       b1   108.72635    2    1    3      H-N-H
      BEND       b2   109.95245    2    1    4      H-N-H
      BEND       b3   109.95245    3    1    4      H-N-H
    Out of Plane:
      OUT        o1    54.75160    2    1    3    4   H-N-H-H
      OUT        o2   -54.75160    3    1    2    4   H-N-H-H
      OUT        o3    54.14939    4    1    2    3   H-N-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 8
    nshell = 5
    nprim  = 15
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    N   -0.472563  3.428268  4.044295
      2    H    0.157030  0.842970
      3    H    0.157030  0.842970
      4    H    0.158504  0.841496

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 4 1 ]

  The following keywords in "basis1_nh3scfsto3gcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.11 0.12
  NAO:                        0.00 0.00
  calc:                       0.03 0.03
    compute gradient:         0.01 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.08 0.08
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:33 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfsto3gcs.qci0000644001335200001440000000344310250460727023337 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
STO-3G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfsto3gscs.in0000644001335200001440000000305510250460727023353 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     N     [     0.000000000000     0.252365857000     0.000000000000 ]
     H     [    -0.486150513000    -0.084121957000     0.824716866000 ]
     H     [    -0.486150513000    -0.084121957000    -0.824716866000 ]
     H     [     0.952301025000    -0.084121957000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfsto3gscs.out0000644001335200001440000001766510250460727023570 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n110
  Start Time: Sun Jan  9 18:48:27 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-3gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     2
      Maximum orthogonalization residual = 2.16204
      Minimum orthogonalization residual = 0.270539
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):             6     2
  Maximum orthogonalization residual = 2.16204
  Minimum orthogonalization residual = 0.270539
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978937 bytes
      nuclear repulsion energy =   11.9274502439

                       802 integrals
      iter     1 energy =  -55.2019607415 delta = 5.97534e-01
                       802 integrals
      iter     2 energy =  -55.4392428450 delta = 1.84249e-01
                       802 integrals
      iter     3 energy =  -55.4516791940 delta = 4.62186e-02
                       802 integrals
      iter     4 energy =  -55.4526444791 delta = 1.64315e-02
                       802 integrals
      iter     5 energy =  -55.4526850309 delta = 3.57988e-03
                       802 integrals
      iter     6 energy =  -55.4526875619 delta = 9.97984e-04
                       802 integrals
      iter     7 energy =  -55.4526875628 delta = 1.81651e-05

      HOMO is     4  A' =  -0.343041
      LUMO is     5  A' =   0.628812

      total scf energy =  -55.4526875628

  docc = [ 4 1 ]
  nbasis = 8

  Molecular formula H3N

  MPQC options:
    matrixkit     = 
    filename      = basis1_nh3scfsto3gscs
    restart_file  = basis1_nh3scfsto3gscs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 20487 bytes
  integral cache = 31978937 bytes
  nuclear repulsion energy =   11.9274502439

                   802 integrals
  iter     1 energy =  -55.4526875628 delta = 6.00005e-01
                   802 integrals
  iter     2 energy =  -55.4526875628 delta = 2.45794e-08
                   802 integrals
  iter     3 energy =  -55.4526875628 delta = 1.62202e-08

  HOMO is     4  A' =  -0.343041
  LUMO is     5  A' =   0.628812

  total scf energy =  -55.4526875628

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   N   0.0080159508  -0.0326375788   0.0000000000
       2   H   0.0021291352   0.0098660014  -0.0075437008
       3   H   0.0021291352   0.0098660014   0.0075437008
       4   H  -0.0122742213   0.0129055760  -0.0000000000
Value of the MolecularEnergy:  -55.4526875628


  Gradient of the MolecularEnergy:
      1   -0.0131122517
      2   -0.0053565064
      3   -0.0189194187
      4   -0.0000623521

  Function Parameters:
    value_accuracy    = 1.260480e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.260480e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3N
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.0000000000     0.2523658570     0.0000000000]
         2     H [   -0.4861505130    -0.0841219570     0.8247168660]
         3     H [   -0.4861505130    -0.0841219570    -0.8247168660]
         4     H [    0.9523010250    -0.0841219570     0.0000000000]
      }
    )
    Atomic Masses:
       14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.01475    1    2         N-H
      STRE       s2     1.01475    1    3         N-H
      STRE       s3     1.01000    1    4         N-H
    Bends:
      BEND       b1   108.72635    2    1    3      H-N-H
      BEND       b2   109.95245    2    1    4      H-N-H
      BEND       b3   109.95245    3    1    4      H-N-H
    Out of Plane:
      OUT        o1    54.75160    2    1    3    4   H-N-H-H
      OUT        o2   -54.75160    3    1    2    4   H-N-H-H
      OUT        o3    54.14939    4    1    2    3   H-N-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 8
    nshell = 5
    nprim  = 15
    name = "STO-3G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    N   -0.472563  3.428268  4.044295
      2    H    0.157030  0.842970
      3    H    0.157030  0.842970
      4    H    0.158504  0.841496

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 4 1 ]

  The following keywords in "basis1_nh3scfsto3gscs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.11 0.11
  NAO:                        0.00 0.00
  calc:                       0.02 0.03
    compute gradient:         0.01 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.08 0.08
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:27 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfsto3gscs.qci0000644001335200001440000000344410250460727023523 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
STO-3G*
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfsto6gcs.in0000644001335200001440000000305410250460727023172 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 1
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     N     [     0.000000000000     0.252365857000     0.000000000000 ]
     H     [    -0.486150513000    -0.084121957000     0.824716866000 ]
     H     [    -0.486150513000    -0.084121957000    -0.824716866000 ]
     H     [     0.952301025000    -0.084121957000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-6G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfsto6gcs.out0000644001335200001440000002074310250460727023377 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n95
  Start Time: Sun Jan  9 18:47:03 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-6g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     2
      Maximum orthogonalization residual = 2.16204
      Minimum orthogonalization residual = 0.270539
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978937 bytes
      nuclear repulsion energy =   11.9274502439

                       802 integrals
      iter     1 energy =  -55.2019607415 delta = 5.97534e-01
                       802 integrals
      iter     2 energy =  -55.4392428450 delta = 1.84249e-01
                       802 integrals
      iter     3 energy =  -55.4516791940 delta = 4.62186e-02
                       802 integrals
      iter     4 energy =  -55.4526444791 delta = 1.64315e-02
                       802 integrals
      iter     5 energy =  -55.4526850309 delta = 3.57988e-03
                       802 integrals
      iter     6 energy =  -55.4526875619 delta = 9.97984e-04
                       802 integrals
      iter     7 energy =  -55.4526875628 delta = 1.81651e-05

      HOMO is     4  A' =  -0.343041
      LUMO is     5  A' =   0.628812

      total scf energy =  -55.4526875628

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):             6     2
        Maximum orthogonalization residual = 2.16341
        Minimum orthogonalization residual = 0.270693
        The number of electrons in the projected density = 9.99688

  docc = [ 4 1 ]
  nbasis = 8

  Molecular formula H3N

  MPQC options:
    matrixkit     = 
    filename      = basis1_nh3scfsto6gcs
    restart_file  = basis1_nh3scfsto6gcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 58287 bytes
  integral cache = 31941137 bytes
  nuclear repulsion energy =   11.9274502439

                   802 integrals
  iter     1 energy =  -55.9868420179 delta = 5.99775e-01
                   802 integrals
  iter     2 energy =  -55.9870505473 delta = 3.07961e-03
                   802 integrals
  iter     3 energy =  -55.9870517752 delta = 4.36448e-04
                   802 integrals
  iter     4 energy =  -55.9870518054 delta = 6.45791e-05
                   802 integrals
  iter     5 energy =  -55.9870518062 delta = 1.80072e-05
                   802 integrals
  iter     6 energy =  -55.9870518062 delta = 1.40608e-06
                   802 integrals
  iter     7 energy =  -55.9870518062 delta = 5.61112e-07

  HOMO is     4  A' =  -0.347831
  LUMO is     5  A' =   0.621091

  total scf energy =  -55.9870518062

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   N   0.0079453234  -0.0275399256  -0.0000000000
       2   H   0.0001647664   0.0081868574  -0.0041571753
       3   H   0.0001647664   0.0081868574   0.0041571753
       4   H  -0.0082748563   0.0111662107  -0.0000000000
Value of the MolecularEnergy:  -55.9870518062


  Gradient of the MolecularEnergy:
      1   -0.0112150618
      2   -0.0053124225
      3   -0.0117373880
      4   -0.0000024420

  Function Parameters:
    value_accuracy    = 1.717609e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.717609e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3N
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.0000000000     0.2523658570     0.0000000000]
         2     H [   -0.4861505130    -0.0841219570     0.8247168660]
         3     H [   -0.4861505130    -0.0841219570    -0.8247168660]
         4     H [    0.9523010250    -0.0841219570     0.0000000000]
      }
    )
    Atomic Masses:
       14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.01475    1    2         N-H
      STRE       s2     1.01475    1    3         N-H
      STRE       s3     1.01000    1    4         N-H
    Bends:
      BEND       b1   108.72635    2    1    3      H-N-H
      BEND       b2   109.95245    2    1    4      H-N-H
      BEND       b3   109.95245    3    1    4      H-N-H
    Out of Plane:
      OUT        o1    54.75160    2    1    3    4   H-N-H-H
      OUT        o2   -54.75160    3    1    2    4   H-N-H-H
      OUT        o3    54.14939    4    1    2    3   H-N-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 8
    nshell = 5
    nprim  = 30
    name = "STO-6G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    N   -0.489471  3.431507  4.057963
      2    H    0.162679  0.837321
      3    H    0.162679  0.837321
      4    H    0.164112  0.835888

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 4 1 ]

  The following keywords in "basis1_nh3scfsto6gcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.34 0.34
  NAO:                        0.00 0.00
  calc:                       0.24 0.24
    compute gradient:         0.15 0.15
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.14 0.14
        contribution:         0.07 0.08
          start thread:       0.07 0.08
          stop thread:        0.00 0.00
        setup:                0.07 0.06
    vector:                   0.09 0.09
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.07 0.07
        accum:                0.00 0.00
        ao_gmat:              0.07 0.07
          start thread:       0.07 0.07
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.09 0.09
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:47:03 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis1_nh3scfsto6gcs.qci0000644001335200001440000000344310250460727023342 0ustar  cljanssusersh2:
  H 0 0  0.37
  H 0 0 -0.37

ne:
  Ne 0 0 0

frequencies:
no
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
gradient:
yes
socc:
auto
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
optimize:
no
docc:
-
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

basis:
STO-6G
restart:
no
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

fixed:

test_method:
scf
label:
basis set test series 1
b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

state:
1
bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

molecule:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

he:
  He 0 0 0

hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscf321gc2v.in0000644001335200001440000000263410250460727022751 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Al     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscf321gc2v.out0000644001335200001440000001744310250460727023156 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n113
  Start Time: Sun Jan  9 18:48:31 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.6345
      Minimum orthogonalization residual = 0.420528
      docc = [ 5 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    4.1692752952

                      2662 integrals
      iter     1 energy = -239.2358205773 delta = 7.21225e-01
                      2657 integrals
      iter     2 energy = -239.4917286154 delta = 1.77776e-01
                      2662 integrals
      iter     3 energy = -239.4957148813 delta = 2.36302e-02
                      2662 integrals
      iter     4 energy = -239.4957563010 delta = 2.34027e-03
                      2653 integrals
      iter     5 energy = -239.4957570653 delta = 2.54080e-04
                      2662 integrals
      iter     6 energy = -239.4957568385 delta = 2.26459e-05

      HOMO is     5  A1 =  -0.133109
      LUMO is     2  B1 =   0.366404

      total scf energy = -239.4957568385

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):             9     0     3     3
        Maximum orthogonalization residual = 2.83296
        Minimum orthogonalization residual = 0.113153
        The number of electrons in the projected density = 13.9516

  docc = [ 5 0 1 1 ]
  nbasis = 15

  Molecular formula HAl

  MPQC options:
    matrixkit     = 
    filename      = basis2_alhscf321gc2v
    restart_file  = basis2_alhscf321gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15965 bytes
  integral cache = 31982115 bytes
  nuclear repulsion energy =    4.1692752952

                 10307 integrals
  iter     1 energy = -240.9398320538 delta = 4.60548e-01
                 10272 integrals
  iter     2 energy = -241.1147071395 delta = 1.32777e-01
                 10360 integrals
  iter     3 energy = -241.1221181392 delta = 3.02409e-02
                 10276 integrals
  iter     4 energy = -241.1223996334 delta = 5.77584e-03
                 10364 integrals
  iter     5 energy = -241.1224120746 delta = 1.23334e-03
                 10246 integrals
  iter     6 energy = -241.1224123638 delta = 1.76681e-04
                 10365 integrals
  iter     7 energy = -241.1224123402 delta = 3.80401e-05
                 10365 integrals
  iter     8 energy = -241.1224123403 delta = 3.49471e-06
                 10243 integrals
  iter     9 energy = -241.1224123403 delta = 5.44502e-07
                 10365 integrals
  iter    10 energy = -241.1224123403 delta = 3.57546e-08

  HOMO is     5  A1 =  -0.282103
  LUMO is     2  B2 =   0.031046

  total scf energy = -241.1224123403

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Al   0.0000000000   0.0000000000   0.0058670256
       2   H   0.0000000000   0.0000000000  -0.0058670256
Value of the MolecularEnergy: -241.1224123403


  Gradient of the MolecularEnergy:
      1   -0.0058670256

  Function Parameters:
    value_accuracy    = 2.187760e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.187760e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HAl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Al [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6500000000]
      }
    )
    Atomic Masses:
       26.98154    1.00783

    Bonds:
      STRE       s1     1.65000    1    2         Al-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 15
    nshell = 6
    nprim  = 12
    name = "3-21G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Al    0.621541  5.856904  6.521554
      2    H   -0.621541  1.621541

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 0 1 1 ]

  The following keywords in "basis2_alhscf321gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.15 0.16
  NAO:                        0.01 0.01
  calc:                       0.06 0.06
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.05 0.05
      density:                0.00 0.00
      evals:                  0.02 0.00
      extrap:                 0.00 0.01
      fock:                   0.03 0.03
        accum:                0.00 0.00
        ao_gmat:              0.02 0.01
          start thread:       0.02 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.08 0.09
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:48:31 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscf321gc2v.qci0000644001335200001440000000414610250460727023117 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
3-21G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscf321gsc2v.in0000644001335200001440000000263510250460727023135 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Al     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscf321gsc2v.out0000644001335200001440000001747510250460727023346 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n114
  Start Time: Sun Jan  9 18:47:30 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.6345
      Minimum orthogonalization residual = 0.420528
      docc = [ 5 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    4.1692752952

                      2662 integrals
      iter     1 energy = -239.2358205773 delta = 7.21225e-01
                      2657 integrals
      iter     2 energy = -239.4917286154 delta = 1.77776e-01
                      2662 integrals
      iter     3 energy = -239.4957148813 delta = 2.36302e-02
                      2662 integrals
      iter     4 energy = -239.4957563010 delta = 2.34027e-03
                      2653 integrals
      iter     5 energy = -239.4957570653 delta = 2.54080e-04
                      2662 integrals
      iter     6 energy = -239.4957568385 delta = 2.26459e-05

      HOMO is     5  A1 =  -0.133109
      LUMO is     2  B1 =   0.366404

      total scf energy = -239.4957568385

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):            12     1     4     4
        Maximum orthogonalization residual = 3.89018
        Minimum orthogonalization residual = 0.015284
        The number of electrons in the projected density = 13.9558

  docc = [ 5 0 1 1 ]
  nbasis = 21

  Molecular formula HAl

  MPQC options:
    matrixkit     = 
    filename      = basis2_alhscf321gsc2v
    restart_file  = basis2_alhscf321gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 107396 bytes
  integral cache = 31888908 bytes
  nuclear repulsion energy =    4.1692752952

                 37201 integrals
  iter     1 energy = -240.9518050429 delta = 3.68904e-01
                 37092 integrals
  iter     2 energy = -241.1579548351 delta = 1.69080e-01
                 37256 integrals
  iter     3 energy = -241.1661413648 delta = 2.24398e-02
                 37161 integrals
  iter     4 energy = -241.1665983613 delta = 5.66117e-03
                 37257 integrals
  iter     5 energy = -241.1666138962 delta = 8.07339e-04
                 37147 integrals
  iter     6 energy = -241.1666148262 delta = 2.52343e-04
                 37257 integrals
  iter     7 energy = -241.1666148353 delta = 2.96089e-05
                 37079 integrals
  iter     8 energy = -241.1666148355 delta = 3.67746e-06
                 37257 integrals
  iter     9 energy = -241.1666148354 delta = 3.24316e-07
                 37177 integrals
  iter    10 energy = -241.1666148354 delta = 8.73192e-08

  HOMO is     5  A1 =  -0.285257
  LUMO is     2  B1 =   0.033726

  total scf energy = -241.1666148354

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Al   0.0000000000   0.0000000000  -0.0000460932
       2   H   0.0000000000   0.0000000000   0.0000460932
Value of the MolecularEnergy: -241.1666148354


  Gradient of the MolecularEnergy:
      1    0.0000460932

  Function Parameters:
    value_accuracy    = 9.381204e-09 (1.000000e-08) (computed)
    gradient_accuracy = 9.381204e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HAl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Al [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6500000000]
      }
    )
    Atomic Masses:
       26.98154    1.00783

    Bonds:
      STRE       s1     1.65000    1    2         Al-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 21
    nshell = 7
    nprim  = 13
    name = "3-21G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Al    0.622682  5.853029  6.512867  0.011421
      2    H   -0.622682  1.622682

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 0 1 1 ]

  The following keywords in "basis2_alhscf321gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.19 0.19
  NAO:                        0.01 0.01
  calc:                       0.09 0.09
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.02 0.02
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.07 0.07
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.05 0.05
        accum:                0.00 0.00
        ao_gmat:              0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01
  input:                      0.09 0.09
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:47:30 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscf321gsc2v.qci0000644001335200001440000000414710250460727023303 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
3-21G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscf321ppgc2v.in0000644001335200001440000000263610250460727023313 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Al     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21++G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscf321ppgc2v.out0000644001335200001440000001761210250460727023514 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n123
  Start Time: Sun Jan  9 18:36:54 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21PPg.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.6345
      Minimum orthogonalization residual = 0.420528
      docc = [ 5 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    4.1692752952

                      2662 integrals
      iter     1 energy = -239.2358205773 delta = 7.21225e-01
                      2657 integrals
      iter     2 energy = -239.4917286154 delta = 1.77776e-01
                      2662 integrals
      iter     3 energy = -239.4957148813 delta = 2.36302e-02
                      2662 integrals
      iter     4 energy = -239.4957563010 delta = 2.34027e-03
                      2653 integrals
      iter     5 energy = -239.4957570653 delta = 2.54080e-04
                      2662 integrals
      iter     6 energy = -239.4957568385 delta = 2.26459e-05

      HOMO is     5  A1 =  -0.133109
      LUMO is     2  B1 =   0.366404

      total scf energy = -239.4957568385

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):            12     0     4     4
        Maximum orthogonalization residual = 4.13735
        Minimum orthogonalization residual = 0.00819726
        The number of electrons in the projected density = 13.9532

  docc = [ 5 0 1 1 ]
  nbasis = 20

  Molecular formula HAl

  MPQC options:
    matrixkit     = 
    filename      = basis2_alhscf321ppgc2v
    restart_file  = basis2_alhscf321ppgc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 18908 bytes
  integral cache = 31977732 bytes
  nuclear repulsion energy =    4.1692752952

                 28765 integrals
  iter     1 energy = -240.9432693046 delta = 3.47889e-01
                 28743 integrals
  iter     2 energy = -241.1215452136 delta = 1.14508e-01
                 28790 integrals
  iter     3 energy = -241.1289054271 delta = 2.01288e-02
                 28752 integrals
  iter     4 energy = -241.1293181535 delta = 5.35872e-03
                 28742 integrals
  iter     5 energy = -241.1293640125 delta = 2.46291e-03
                 28791 integrals
  iter     6 energy = -241.1293662263 delta = 6.25546e-04
                 28748 integrals
  iter     7 energy = -241.1293662845 delta = 9.25365e-05
                 28791 integrals
  iter     8 energy = -241.1293662843 delta = 7.69309e-06
                 28756 integrals
  iter     9 energy = -241.1293662843 delta = 3.01011e-06
                 28791 integrals
  iter    10 energy = -241.1293662844 delta = 2.61274e-07
                 28747 integrals
  iter    11 energy = -241.1293662844 delta = 3.12457e-08

  HOMO is     5  A1 =  -0.284275
  LUMO is     2  B2 =   0.017008

  total scf energy = -241.1293662844

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Al   0.0000000000   0.0000000000   0.0064240614
       2   H   0.0000000000   0.0000000000  -0.0064240614
Value of the MolecularEnergy: -241.1293662844


  Gradient of the MolecularEnergy:
      1   -0.0064240614

  Function Parameters:
    value_accuracy    = 9.321965e-09 (1.000000e-08) (computed)
    gradient_accuracy = 9.321965e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HAl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Al [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6500000000]
      }
    )
    Atomic Masses:
       26.98154    1.00783

    Bonds:
      STRE       s1     1.65000    1    2         Al-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 20
    nshell = 8
    nprim  = 14
    name = "3-21++G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Al    0.630312  5.856366  6.513322
      2    H   -0.630312  1.630312

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 0 1 1 ]

  The following keywords in "basis2_alhscf321ppgc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.20 0.20
  NAO:                        0.01 0.01
  calc:                       0.10 0.09
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.02 0.02
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.08 0.07
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.01
      fock:                   0.04 0.05
        accum:                0.00 0.00
        ao_gmat:              0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.02
  input:                      0.09 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:36:54 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1mp2.in0000644001335200001440000000016310250460740021024 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0mp2.wfn"
  do_energy = yes
  do_gradient = yes
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscf321ppgc2v.qci0000644001335200001440000000415010250460727023452 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
3-21++G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscf321ppgsc2v.in0000644001335200001440000000263710250460727023477 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Al     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21++G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscf321ppgsc2v.out0000644001335200001440000001764310250460727023703 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n112
  Start Time: Sun Jan  9 18:48:05 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21PPgS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.6345
      Minimum orthogonalization residual = 0.420528
      docc = [ 5 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    4.1692752952

                      2662 integrals
      iter     1 energy = -239.2358205773 delta = 7.21225e-01
                      2657 integrals
      iter     2 energy = -239.4917286154 delta = 1.77776e-01
                      2662 integrals
      iter     3 energy = -239.4957148813 delta = 2.36302e-02
                      2662 integrals
      iter     4 energy = -239.4957563010 delta = 2.34027e-03
                      2653 integrals
      iter     5 energy = -239.4957570653 delta = 2.54080e-04
                      2662 integrals
      iter     6 energy = -239.4957568385 delta = 2.26459e-05

      HOMO is     5  A1 =  -0.133109
      LUMO is     2  B1 =   0.366404

      total scf energy = -239.4957568385

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):            15     1     5     5
        Maximum orthogonalization residual = 5.09498
        Minimum orthogonalization residual = 0.00792421
        The number of electrons in the projected density = 13.958

  docc = [ 5 0 1 1 ]
  nbasis = 26

  Molecular formula HAl

  MPQC options:
    matrixkit     = 
    filename      = basis2_alhscf321ppgsc2v
    restart_file  = basis2_alhscf321ppgsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 110565 bytes
  integral cache = 31883819 bytes
  nuclear repulsion energy =    4.1692752952

                 79273 integrals
  iter     1 energy = -240.9541035963 delta = 3.01094e-01
                 79236 integrals
  iter     2 energy = -241.1637669623 delta = 1.43811e-01
                 79334 integrals
  iter     3 energy = -241.1719071910 delta = 1.75858e-02
                 79274 integrals
  iter     4 energy = -241.1724417612 delta = 4.54698e-03
                 79335 integrals
  iter     5 energy = -241.1724753320 delta = 1.34802e-03
                 79282 integrals
  iter     6 energy = -241.1724790720 delta = 5.51040e-04
                 79335 integrals
  iter     7 energy = -241.1724791581 delta = 8.61730e-05
                 79128 integrals
  iter     8 energy = -241.1724791595 delta = 9.20235e-06
                 79335 integrals
  iter     9 energy = -241.1724791595 delta = 2.16588e-06
                 79200 integrals
  iter    10 energy = -241.1724791595 delta = 6.06180e-07
                 79335 integrals
  iter    11 energy = -241.1724791595 delta = 6.53674e-08

  HOMO is     5  A1 =  -0.287354
  LUMO is     2  B1 =   0.018925

  total scf energy = -241.1724791595

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Al   0.0000000000   0.0000000000   0.0009993755
       2   H   0.0000000000   0.0000000000  -0.0009993755
Value of the MolecularEnergy: -241.1724791595


  Gradient of the MolecularEnergy:
      1   -0.0009993755

  Function Parameters:
    value_accuracy    = 6.108234e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.108234e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HAl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Al [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6500000000]
      }
    )
    Atomic Masses:
       26.98154    1.00783

    Bonds:
      STRE       s1     1.65000    1    2         Al-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 26
    nshell = 9
    nprim  = 15
    name = "3-21++G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Al    0.634387  5.853155  6.502233  0.010225
      2    H   -0.634387  1.634387

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 0 1 1 ]

  The following keywords in "basis2_alhscf321ppgsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.24 0.25
  NAO:                        0.02 0.01
  calc:                       0.14 0.14
    compute gradient:         0.03 0.03
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.02 0.03
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.11 0.11
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.09 0.08
        accum:                0.00 0.00
        ao_gmat:              0.04 0.04
          start thread:       0.04 0.04
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.03 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.08 0.09
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:05 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscf321ppgsc2v.qci0000644001335200001440000000415110250460727023636 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
3-21++G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscf6311gc2v.in0000644001335200001440000000263510250460727023037 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Al     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscf6311gc2v.out0000644001335200001440000001760510250460727023243 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n111
  Start Time: Sun Jan  9 18:49:19 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.6345
      Minimum orthogonalization residual = 0.420528
      docc = [ 5 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    4.1692752952

                      2662 integrals
      iter     1 energy = -239.2358205773 delta = 7.21225e-01
                      2657 integrals
      iter     2 energy = -239.4917286154 delta = 1.77776e-01
                      2662 integrals
      iter     3 energy = -239.4957148813 delta = 2.36302e-02
                      2662 integrals
      iter     4 energy = -239.4957563010 delta = 2.34027e-03
                      2653 integrals
      iter     5 energy = -239.4957570653 delta = 2.54080e-04
                      2662 integrals
      iter     6 energy = -239.4957568385 delta = 2.26459e-05

      HOMO is     5  A1 =  -0.133109
      LUMO is     2  B1 =   0.366404

      total scf energy = -239.4957568385

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):            14     0     5     5
        Maximum orthogonalization residual = 3.80344
        Minimum orthogonalization residual = 0.0336265
        The number of electrons in the projected density = 13.9774

  docc = [ 5 0 1 1 ]
  nbasis = 24

  Molecular formula HAl

  MPQC options:
    matrixkit     = 
    filename      = basis2_alhscf6311gc2v
    restart_file  = basis2_alhscf6311gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 45841 bytes
  integral cache = 31949359 bytes
  nuclear repulsion energy =    4.1692752952

                 47360 integrals
  iter     1 energy = -242.1565423165 delta = 2.25061e-01
                 46652 integrals
  iter     2 energy = -242.4366708711 delta = 1.00918e-01
                 49839 integrals
  iter     3 energy = -242.4437743957 delta = 1.98755e-02
                 47788 integrals
  iter     4 energy = -242.4442134419 delta = 4.96310e-03
                 50284 integrals
  iter     5 energy = -242.4442411054 delta = 1.17186e-03
                 48149 integrals
  iter     6 energy = -242.4442434518 delta = 3.24012e-04
                 50416 integrals
  iter     7 energy = -242.4442436246 delta = 1.07931e-04
                 50435 integrals
  iter     8 energy = -242.4442436254 delta = 6.95827e-06
                 48337 integrals
  iter     9 energy = -242.4442436254 delta = 2.23427e-06
                 50444 integrals
  iter    10 energy = -242.4442436255 delta = 3.60063e-07
                 47611 integrals
  iter    11 energy = -242.4442436255 delta = 4.45474e-08

  HOMO is     5  A1 =  -0.284578
  LUMO is     2  B1 =   0.021161

  total scf energy = -242.4442436255

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Al   0.0000000000   0.0000000000   0.0021390559
       2   H   0.0000000000   0.0000000000  -0.0021390559
Value of the MolecularEnergy: -242.4442436255


  Gradient of the MolecularEnergy:
      1   -0.0021390559

  Function Parameters:
    value_accuracy    = 4.258099e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.258099e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HAl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Al [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6500000000]
      }
    )
    Atomic Masses:
       26.98154    1.00783

    Bonds:
      STRE       s1     1.65000    1    2         Al-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 24
    nshell = 14
    nprim  = 27
    name = "6-311G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Al    0.625676  5.856293  6.518031
      2    H   -0.625676  1.625676

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 0 1 1 ]

  The following keywords in "basis2_alhscf6311gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.36 0.37
  NAO:                        0.01 0.02
  calc:                       0.24 0.24
    compute gradient:         0.06 0.06
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.06 0.05
        contribution:         0.04 0.04
          start thread:       0.04 0.03
          stop thread:        0.00 0.00
        setup:                0.02 0.02
    vector:                   0.18 0.18
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.00 0.01
      fock:                   0.16 0.15
        accum:                0.00 0.00
        ao_gmat:              0.10 0.10
          start thread:       0.10 0.10
          stop thread:        0.00 0.00
        init pmax:            0.01 0.00
        local data:           0.02 0.00
        setup:                0.01 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.11 0.11
    vector:                   0.02 0.03
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:49:20 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscf6311gc2v.qci0000644001335200001440000000414710250460727023205 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-311G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscf6311gsc2v.in0000644001335200001440000000263610250460727023223 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Al     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscf6311gsc2v.out0000644001335200001440000001763710250460727023433 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n118
  Start Time: Sun Jan  9 18:48:18 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.6345
      Minimum orthogonalization residual = 0.420528
      docc = [ 5 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    4.1692752952

                      2662 integrals
      iter     1 energy = -239.2358205773 delta = 7.21225e-01
                      2657 integrals
      iter     2 energy = -239.4917286154 delta = 1.77776e-01
                      2662 integrals
      iter     3 energy = -239.4957148813 delta = 2.36302e-02
                      2662 integrals
      iter     4 energy = -239.4957563010 delta = 2.34027e-03
                      2653 integrals
      iter     5 energy = -239.4957570653 delta = 2.54080e-04
                      2662 integrals
      iter     6 energy = -239.4957568385 delta = 2.26459e-05

      HOMO is     5  A1 =  -0.133109
      LUMO is     2  B1 =   0.366404

      total scf energy = -239.4957568385

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):            16     1     6     6
        Maximum orthogonalization residual = 3.83667
        Minimum orthogonalization residual = 0.0334288
        The number of electrons in the projected density = 13.9775

  docc = [ 5 0 1 1 ]
  nbasis = 29

  Molecular formula HAl

  MPQC options:
    matrixkit     = 
    filename      = basis2_alhscf6311gsc2v
    restart_file  = basis2_alhscf6311gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 124680 bytes
  integral cache = 31868360 bytes
  nuclear repulsion energy =    4.1692752952

                 96880 integrals
  iter     1 energy = -242.1561481955 delta = 1.86932e-01
                105014 integrals
  iter     2 energy = -242.4458754123 delta = 8.35867e-02
                100399 integrals
  iter     3 energy = -242.4536854713 delta = 1.66518e-02
                106914 integrals
  iter     4 energy = -242.4541747443 delta = 4.34077e-03
                100855 integrals
  iter     5 energy = -242.4542046258 delta = 1.02740e-03
                107487 integrals
  iter     6 energy = -242.4542072533 delta = 2.80634e-04
                101679 integrals
  iter     7 energy = -242.4542074243 delta = 9.20063e-05
                107612 integrals
  iter     8 energy = -242.4542074267 delta = 5.94342e-06
                101950 integrals
  iter     9 energy = -242.4542074267 delta = 1.61787e-06
                107619 integrals
  iter    10 energy = -242.4542074267 delta = 2.65402e-07
                100843 integrals
  iter    11 energy = -242.4542074267 delta = 3.62804e-08

  HOMO is     5  A1 =  -0.287809
  LUMO is     2  B2 =   0.023471

  total scf energy = -242.4542074267

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Al   0.0000000000   0.0000000000  -0.0008990081
       2   H   0.0000000000   0.0000000000   0.0008990081
Value of the MolecularEnergy: -242.4542074267


  Gradient of the MolecularEnergy:
      1    0.0008990081

  Function Parameters:
    value_accuracy    = 3.781066e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.781066e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HAl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Al [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6500000000]
      }
    )
    Atomic Masses:
       26.98154    1.00783

    Bonds:
      STRE       s1     1.65000    1    2         Al-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 29
    nshell = 15
    nprim  = 28
    name = "6-311G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Al    0.635190  5.852376  6.503039  0.009395
      2    H   -0.635190  1.635190

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 0 1 1 ]

  The following keywords in "basis2_alhscf6311gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.44 0.45
  NAO:                        0.02 0.02
  calc:                       0.32 0.32
    compute gradient:         0.08 0.08
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.07 0.07
        contribution:         0.05 0.05
          start thread:       0.05 0.05
          stop thread:        0.00 0.00
        setup:                0.02 0.02
    vector:                   0.24 0.24
      density:                0.00 0.00
      evals:                  0.02 0.01
      extrap:                 0.01 0.01
      fock:                   0.21 0.21
        accum:                0.00 0.00
        ao_gmat:              0.17 0.16
          start thread:       0.17 0.16
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.03
  input:                      0.10 0.11
    vector:                   0.02 0.02
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:48:18 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscf6311gsc2v.qci0000644001335200001440000000415010250460727023362 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-311G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscf6311gssc2v.in0000644001335200001440000000263710250460727023407 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Al     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscf6311gssc2v.out0000644001335200001440000001765510250460727023616 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n84
  Start Time: Sun Jan  9 18:47:35 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311gSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.6345
      Minimum orthogonalization residual = 0.420528
      docc = [ 5 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    4.1692752952

                      2662 integrals
      iter     1 energy = -239.2358205773 delta = 7.21225e-01
                      2657 integrals
      iter     2 energy = -239.4917286154 delta = 1.77776e-01
                      2662 integrals
      iter     3 energy = -239.4957148813 delta = 2.36302e-02
                      2662 integrals
      iter     4 energy = -239.4957563010 delta = 2.34027e-03
                      2653 integrals
      iter     5 energy = -239.4957570653 delta = 2.54080e-04
                      2662 integrals
      iter     6 energy = -239.4957568385 delta = 2.26459e-05

      HOMO is     5  A1 =  -0.133109
      LUMO is     2  B1 =   0.366404

      total scf energy = -239.4957568385

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):            17     1     7     7
        Maximum orthogonalization residual = 3.85863
        Minimum orthogonalization residual = 0.0331164
        The number of electrons in the projected density = 13.9776

  docc = [ 5 0 1 1 ]
  nbasis = 32

  Molecular formula HAl

  MPQC options:
    matrixkit     = 
    filename      = basis2_alhscf6311gssc2v
    restart_file  = basis2_alhscf6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 127896 bytes
  integral cache = 31863656 bytes
  nuclear repulsion energy =    4.1692752952

                140948 integrals
  iter     1 energy = -242.1536099301 delta = 1.69778e-01
                152400 integrals
  iter     2 energy = -242.4468811404 delta = 7.60914e-02
                145621 integrals
  iter     3 energy = -242.4549088837 delta = 1.53011e-02
                155745 integrals
  iter     4 energy = -242.4554125845 delta = 3.98808e-03
                146420 integrals
  iter     5 energy = -242.4554424848 delta = 9.33125e-04
                156621 integrals
  iter     6 energy = -242.4554451964 delta = 2.60785e-04
                147582 integrals
  iter     7 energy = -242.4554453633 delta = 8.19817e-05
                156776 integrals
  iter     8 energy = -242.4554453658 delta = 5.30312e-06
                147695 integrals
  iter     9 energy = -242.4554453658 delta = 1.46230e-06
                156783 integrals
  iter    10 energy = -242.4554453658 delta = 2.40827e-07
                145642 integrals
  iter    11 energy = -242.4554453658 delta = 3.28922e-08

  HOMO is     5  A1 =  -0.287568
  LUMO is     2  B2 =   0.023574

  total scf energy = -242.4554453658

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Al   0.0000000000   0.0000000000  -0.0003863879
       2   H   0.0000000000   0.0000000000   0.0003863879
Value of the MolecularEnergy: -242.4554453658


  Gradient of the MolecularEnergy:
      1    0.0003863879

  Function Parameters:
    value_accuracy    = 3.979584e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.979584e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HAl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Al [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6500000000]
      }
    )
    Atomic Masses:
       26.98154    1.00783

    Bonds:
      STRE       s1     1.65000    1    2         Al-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 32
    nshell = 16
    nprim  = 29
    name = "6-311G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Al    0.639350  5.851780  6.502309  0.006561
      2    H   -0.639350  1.633292  0.006058

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 0 1 1 ]

  The following keywords in "basis2_alhscf6311gssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.56 0.56
  NAO:                        0.03 0.02
  calc:                       0.42 0.42
    compute gradient:         0.12 0.12
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.10 0.11
        contribution:         0.08 0.08
          start thread:       0.08 0.08
          stop thread:        0.00 0.00
        setup:                0.02 0.02
    vector:                   0.30 0.30
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.00 0.01
      fock:                   0.29 0.27
        accum:                0.00 0.00
        ao_gmat:              0.22 0.21
          start thread:       0.22 0.21
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.02
        sum:                  0.00 0.00
        symm:                 0.05 0.03
  input:                      0.11 0.11
    vector:                   0.03 0.02
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:35 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscf6311gssc2v.qci0000644001335200001440000000415110250460727023546 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-311G**
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscf631gc2v.in0000644001335200001440000000263410250460727022755 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Al     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscf631gc2v.out0000644001335200001440000001744310250460727023162 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n106
  Start Time: Sun Jan  9 18:47:29 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.6345
      Minimum orthogonalization residual = 0.420528
      docc = [ 5 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    4.1692752952

                      2662 integrals
      iter     1 energy = -239.2358205773 delta = 7.21225e-01
                      2657 integrals
      iter     2 energy = -239.4917286154 delta = 1.77776e-01
                      2662 integrals
      iter     3 energy = -239.4957148813 delta = 2.36302e-02
                      2662 integrals
      iter     4 energy = -239.4957563010 delta = 2.34027e-03
                      2653 integrals
      iter     5 energy = -239.4957570653 delta = 2.54080e-04
                      2662 integrals
      iter     6 energy = -239.4957568385 delta = 2.26459e-05

      HOMO is     5  A1 =  -0.133109
      LUMO is     2  B1 =   0.366404

      total scf energy = -239.4957568385

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):             9     0     3     3
        Maximum orthogonalization residual = 2.91763
        Minimum orthogonalization residual = 0.106487
        The number of electrons in the projected density = 13.9464

  docc = [ 5 0 1 1 ]
  nbasis = 15

  Molecular formula HAl

  MPQC options:
    matrixkit     = 
    filename      = basis2_alhscf631gc2v
    restart_file  = basis2_alhscf631gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 30301 bytes
  integral cache = 31967779 bytes
  nuclear repulsion energy =    4.1692752952

                 10355 integrals
  iter     1 energy = -242.2650714045 delta = 4.91522e-01
                 10342 integrals
  iter     2 energy = -242.4182754338 delta = 1.39605e-01
                 10364 integrals
  iter     3 energy = -242.4260665514 delta = 3.65573e-02
                 10305 integrals
  iter     4 energy = -242.4263621447 delta = 6.77121e-03
                 10365 integrals
  iter     5 energy = -242.4263794918 delta = 1.71641e-03
                 10341 integrals
  iter     6 energy = -242.4263799871 delta = 2.63947e-04
                 10365 integrals
  iter     7 energy = -242.4263799292 delta = 5.28681e-05
                 10365 integrals
  iter     8 energy = -242.4263799293 delta = 5.17513e-06
                 10252 integrals
  iter     9 energy = -242.4263799290 delta = 5.50093e-07
                 10365 integrals
  iter    10 energy = -242.4263799293 delta = 5.15196e-08

  HOMO is     5  A1 =  -0.283285
  LUMO is     2  B1 =   0.028009

  total scf energy = -242.4263799293

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Al   0.0000000000   0.0000000000   0.0076972608
       2   H   0.0000000000   0.0000000000  -0.0076972608
Value of the MolecularEnergy: -242.4263799293


  Gradient of the MolecularEnergy:
      1   -0.0076972608

  Function Parameters:
    value_accuracy    = 2.922972e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.922972e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HAl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Al [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6500000000]
      }
    )
    Atomic Masses:
       26.98154    1.00783

    Bonds:
      STRE       s1     1.65000    1    2         Al-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 15
    nshell = 6
    nprim  = 20
    name = "6-31G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Al    0.628539  5.861249  6.510212
      2    H   -0.628539  1.628539

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 0 1 1 ]

  The following keywords in "basis2_alhscf631gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.30 0.32
  NAO:                        0.01 0.01
  calc:                       0.20 0.20
    compute gradient:         0.07 0.07
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.06 0.06
        contribution:         0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        setup:                0.04 0.05
    vector:                   0.13 0.13
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.12 0.11
        accum:                0.00 0.00
        ao_gmat:              0.12 0.08
          start thread:       0.12 0.08
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.09 0.12
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:30 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscf631gc2v.qci0000644001335200001440000000414610250460727023123 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscf631gsc2v.in0000644001335200001440000000263510250460727023141 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Al     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscf631gsc2v.out0000644001335200001440000001763110250460727023344 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n110
  Start Time: Sun Jan  9 18:48:29 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.6345
      Minimum orthogonalization residual = 0.420528
      docc = [ 5 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    4.1692752952

                      2662 integrals
      iter     1 energy = -239.2358205773 delta = 7.21225e-01
                      2657 integrals
      iter     2 energy = -239.4917286154 delta = 1.77776e-01
                      2662 integrals
      iter     3 energy = -239.4957148813 delta = 2.36302e-02
                      2662 integrals
      iter     4 energy = -239.4957563010 delta = 2.34027e-03
                      2653 integrals
      iter     5 energy = -239.4957570653 delta = 2.54080e-04
                      2662 integrals
      iter     6 energy = -239.4957568385 delta = 2.26459e-05

      HOMO is     5  A1 =  -0.133109
      LUMO is     2  B1 =   0.366404

      total scf energy = -239.4957568385

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):            12     1     4     4
        Maximum orthogonalization residual = 3.94823
        Minimum orthogonalization residual = 0.0108673
        The number of electrons in the projected density = 13.9541

  docc = [ 5 0 1 1 ]
  nbasis = 21

  Molecular formula HAl

  MPQC options:
    matrixkit     = 
    filename      = basis2_alhscf631gsc2v
    restart_file  = basis2_alhscf631gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 122628 bytes
  integral cache = 31873676 bytes
  nuclear repulsion energy =    4.1692752952

                 37250 integrals
  iter     1 energy = -242.2483131517 delta = 4.59327e-01
                 37209 integrals
  iter     2 energy = -242.4292066044 delta = 2.50326e-01
                 37257 integrals
  iter     3 energy = -242.4374706315 delta = 3.42522e-02
                 37205 integrals
  iter     4 energy = -242.4379280215 delta = 6.96134e-03
                 37257 integrals
  iter     5 energy = -242.4379555844 delta = 1.68637e-03
                 37205 integrals
  iter     6 energy = -242.4379562303 delta = 2.42578e-04
                 37257 integrals
  iter     7 energy = -242.4379562406 delta = 2.87343e-05
                 37152 integrals
  iter     8 energy = -242.4379562412 delta = 8.06988e-06
                 37257 integrals
  iter     9 energy = -242.4379562412 delta = 8.80614e-07
                 37205 integrals
  iter    10 energy = -242.4379562412 delta = 9.53954e-08
                 37257 integrals
  iter    11 energy = -242.4379562412 delta = 1.22283e-08

  HOMO is     5  A1 =  -0.286299
  LUMO is     2  B1 =   0.030752

  total scf energy = -242.4379562412

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Al   0.0000000000   0.0000000000   0.0004909468
       2   H   0.0000000000   0.0000000000  -0.0004909468
Value of the MolecularEnergy: -242.4379562412


  Gradient of the MolecularEnergy:
      1   -0.0004909468

  Function Parameters:
    value_accuracy    = 1.397775e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.397775e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HAl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Al [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6500000000]
      }
    )
    Atomic Masses:
       26.98154    1.00783

    Bonds:
      STRE       s1     1.65000    1    2         Al-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 21
    nshell = 7
    nprim  = 21
    name = "6-31G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Al    0.631962  5.855383  6.500564  0.012091
      2    H   -0.631962  1.631962

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 0 1 1 ]

  The following keywords in "basis2_alhscf631gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.36 0.38
  NAO:                        0.01 0.01
  calc:                       0.26 0.26
    compute gradient:         0.08 0.08
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.08 0.08
        contribution:         0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        setup:                0.06 0.05
    vector:                   0.18 0.17
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.15 0.14
        accum:                0.00 0.00
        ao_gmat:              0.12 0.11
          start thread:       0.12 0.11
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.02
  input:                      0.09 0.11
    vector:                   0.02 0.02
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:48:30 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscf631gsc2v.qci0000644001335200001440000000414710250460727023307 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscf631gssc2v.in0000644001335200001440000000263610250460727023325 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Al     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscf631gssc2v.out0000644001335200001440000001765010250460727023530 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n124
  Start Time: Sun Jan  9 18:37:23 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.6345
      Minimum orthogonalization residual = 0.420528
      docc = [ 5 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    4.1692752952

                      2662 integrals
      iter     1 energy = -239.2358205773 delta = 7.21225e-01
                      2657 integrals
      iter     2 energy = -239.4917286154 delta = 1.77776e-01
                      2662 integrals
      iter     3 energy = -239.4957148813 delta = 2.36302e-02
                      2662 integrals
      iter     4 energy = -239.4957563010 delta = 2.34027e-03
                      2653 integrals
      iter     5 energy = -239.4957570653 delta = 2.54080e-04
                      2662 integrals
      iter     6 energy = -239.4957568385 delta = 2.26459e-05

      HOMO is     5  A1 =  -0.133109
      LUMO is     2  B1 =   0.366404

      total scf energy = -239.4957568385

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):            13     1     5     5
        Maximum orthogonalization residual = 3.96593
        Minimum orthogonalization residual = 0.0107028
        The number of electrons in the projected density = 13.9543

  docc = [ 5 0 1 1 ]
  nbasis = 24

  Molecular formula HAl

  MPQC options:
    matrixkit     = 
    filename      = basis2_alhscf631gssc2v
    restart_file  = basis2_alhscf631gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 125052 bytes
  integral cache = 31870148 bytes
  nuclear repulsion energy =    4.1692752952

                 58886 integrals
  iter     1 energy = -242.2474665206 delta = 4.04152e-01
                 58851 integrals
  iter     2 energy = -242.4298827743 delta = 2.20660e-01
                 59250 integrals
  iter     3 energy = -242.4382934756 delta = 3.00863e-02
                 58724 integrals
  iter     4 energy = -242.4387547996 delta = 6.11438e-03
                 59289 integrals
  iter     5 energy = -242.4387819544 delta = 1.45702e-03
                 58625 integrals
  iter     6 energy = -242.4387826344 delta = 2.14705e-04
                 59289 integrals
  iter     7 energy = -242.4387826399 delta = 2.76284e-05
                 58575 integrals
  iter     8 energy = -242.4387826405 delta = 7.03718e-06
                 59289 integrals
  iter     9 energy = -242.4387826404 delta = 8.17637e-07
                 59289 integrals
  iter    10 energy = -242.4387826404 delta = 7.93989e-08
                 58854 integrals
  iter    11 energy = -242.4387826404 delta = 1.28734e-08

  HOMO is     5  A1 =  -0.286109
  LUMO is     2  B1 =   0.030825

  total scf energy = -242.4387826404

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Al   0.0000000000   0.0000000000   0.0003003716
       2   H   0.0000000000   0.0000000000  -0.0003003716
Value of the MolecularEnergy: -242.4387826404


  Gradient of the MolecularEnergy:
      1   -0.0003003716

  Function Parameters:
    value_accuracy    = 1.553213e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.553213e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HAl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Al [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6500000000]
      }
    )
    Atomic Masses:
       26.98154    1.00783

    Bonds:
      STRE       s1     1.65000    1    2         Al-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 24
    nshell = 8
    nprim  = 22
    name = "6-31G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Al    0.633333  5.855102  6.500689  0.010877
      2    H   -0.633333  1.631268  0.002065

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 0 1 1 ]

  The following keywords in "basis2_alhscf631gssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.42 0.43
  NAO:                        0.01 0.01
  calc:                       0.30 0.30
    compute gradient:         0.11 0.11
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.10 0.10
        contribution:         0.05 0.04
          start thread:       0.05 0.04
          stop thread:        0.00 0.00
        setup:                0.05 0.05
    vector:                   0.19 0.19
      density:                0.02 0.00
      evals:                  0.01 0.01
      extrap:                 0.00 0.01
      fock:                   0.15 0.16
        accum:                0.00 0.00
        ao_gmat:              0.11 0.13
          start thread:       0.11 0.13
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.11 0.12
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:37:23 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscf631gssc2v.qci0000644001335200001440000000415010250460727023464 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31G**
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscf631ppgc2v.in0000644001335200001440000000263610250460727023317 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Al     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscf631ppgc2v.out0000644001335200001440000001760610250460727023523 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n93
  Start Time: Sun Jan  9 18:47:38 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPg.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.6345
      Minimum orthogonalization residual = 0.420528
      docc = [ 5 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    4.1692752952

                      2662 integrals
      iter     1 energy = -239.2358205773 delta = 7.21225e-01
                      2657 integrals
      iter     2 energy = -239.4917286154 delta = 1.77776e-01
                      2662 integrals
      iter     3 energy = -239.4957148813 delta = 2.36302e-02
                      2662 integrals
      iter     4 energy = -239.4957563010 delta = 2.34027e-03
                      2653 integrals
      iter     5 energy = -239.4957570653 delta = 2.54080e-04
                      2662 integrals
      iter     6 energy = -239.4957568385 delta = 2.26459e-05

      HOMO is     5  A1 =  -0.133109
      LUMO is     2  B1 =   0.366404

      total scf energy = -239.4957568385

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):            12     0     4     4
        Maximum orthogonalization residual = 4.301
        Minimum orthogonalization residual = 0.0064509
        The number of electrons in the projected density = 13.9509

  docc = [ 5 0 1 1 ]
  nbasis = 20

  Molecular formula HAl

  MPQC options:
    matrixkit     = 
    filename      = basis2_alhscf631ppgc2v
    restart_file  = basis2_alhscf631ppgc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 35036 bytes
  integral cache = 31961604 bytes
  nuclear repulsion energy =    4.1692752952

                 28790 integrals
  iter     1 energy = -242.2556222244 delta = 3.83590e-01
                 28788 integrals
  iter     2 energy = -242.4197555607 delta = 1.44741e-01
                 28791 integrals
  iter     3 energy = -242.4273354428 delta = 2.56201e-02
                 28782 integrals
  iter     4 energy = -242.4277840616 delta = 5.61901e-03
                 28791 integrals
  iter     5 energy = -242.4278268296 delta = 2.25557e-03
                 28789 integrals
  iter     6 energy = -242.4278291594 delta = 5.98564e-04
                 28791 integrals
  iter     7 energy = -242.4278292311 delta = 1.07286e-04
                 28791 integrals
  iter     8 energy = -242.4278292318 delta = 7.54682e-06
                 28782 integrals
  iter     9 energy = -242.4278292319 delta = 2.36277e-06
                 28791 integrals
  iter    10 energy = -242.4278292319 delta = 2.56262e-07
                 28781 integrals
  iter    11 energy = -242.4278292319 delta = 3.23784e-08

  HOMO is     5  A1 =  -0.285003
  LUMO is     2  B1 =   0.017146

  total scf energy = -242.4278292319

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Al   0.0000000000   0.0000000000   0.0069410931
       2   H   0.0000000000   0.0000000000  -0.0069410931
Value of the MolecularEnergy: -242.4278292319


  Gradient of the MolecularEnergy:
      1   -0.0069410931

  Function Parameters:
    value_accuracy    = 1.922611e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.922611e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HAl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Al [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6500000000]
      }
    )
    Atomic Masses:
       26.98154    1.00783

    Bonds:
      STRE       s1     1.65000    1    2         Al-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 20
    nshell = 8
    nprim  = 22
    name = "6-31++G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Al    0.636321  5.860288  6.503391
      2    H   -0.636321  1.636321

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 0 1 1 ]

  The following keywords in "basis2_alhscf631ppgc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.36 0.36
  NAO:                        0.01 0.01
  calc:                       0.25 0.25
    compute gradient:         0.09 0.09
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.08 0.08
        contribution:         0.03 0.03
          start thread:       0.03 0.03
          stop thread:        0.00 0.00
        setup:                0.05 0.05
    vector:                   0.16 0.16
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.14 0.14
        accum:                0.00 0.00
        ao_gmat:              0.11 0.11
          start thread:       0.11 0.11
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.02
  input:                      0.10 0.10
    vector:                   0.03 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:47:38 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscf631ppgc2v.qci0000644001335200001440000000415010250460730023450 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31++G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscf631ppgsc2v.in0000644001335200001440000000263710250460730023475 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Al     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscf631ppgsc2v.out0000644001335200001440000001764410250460730023702 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n113
  Start Time: Sun Jan  9 18:48:34 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPgS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.6345
      Minimum orthogonalization residual = 0.420528
      docc = [ 5 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    4.1692752952

                      2662 integrals
      iter     1 energy = -239.2358205773 delta = 7.21225e-01
                      2657 integrals
      iter     2 energy = -239.4917286154 delta = 1.77776e-01
                      2662 integrals
      iter     3 energy = -239.4957148813 delta = 2.36302e-02
                      2662 integrals
      iter     4 energy = -239.4957563010 delta = 2.34027e-03
                      2653 integrals
      iter     5 energy = -239.4957570653 delta = 2.54080e-04
                      2662 integrals
      iter     6 energy = -239.4957568385 delta = 2.26459e-05

      HOMO is     5  A1 =  -0.133109
      LUMO is     2  B1 =   0.366404

      total scf energy = -239.4957568385

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):            15     1     5     5
        Maximum orthogonalization residual = 5.22072
        Minimum orthogonalization residual = 0.00604439
        The number of electrons in the projected density = 13.9593

  docc = [ 5 0 1 1 ]
  nbasis = 26

  Molecular formula HAl

  MPQC options:
    matrixkit     = 
    filename      = basis2_alhscf631ppgsc2v
    restart_file  = basis2_alhscf631ppgsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 127589 bytes
  integral cache = 31866795 bytes
  nuclear repulsion energy =    4.1692752952

                 79334 integrals
  iter     1 energy = -242.2341738121 delta = 4.01014e-01
                 79290 integrals
  iter     2 energy = -242.4304806090 delta = 2.50656e-01
                 79335 integrals
  iter     3 energy = -242.4386488178 delta = 2.66236e-02
                 79288 integrals
  iter     4 energy = -242.4391721443 delta = 5.19175e-03
                 79335 integrals
  iter     5 energy = -242.4392094943 delta = 1.44498e-03
                 79291 integrals
  iter     6 energy = -242.4392121288 delta = 4.52595e-04
                 79335 integrals
  iter     7 energy = -242.4392121880 delta = 6.72746e-05
                 79277 integrals
  iter     8 energy = -242.4392121895 delta = 1.11028e-05
                 79335 integrals
  iter     9 energy = -242.4392121896 delta = 1.53788e-06
                 79284 integrals
  iter    10 energy = -242.4392121896 delta = 5.96825e-07
                 79335 integrals
  iter    11 energy = -242.4392121896 delta = 5.33903e-08

  HOMO is     5  A1 =  -0.287999
  LUMO is     2  B2 =   0.019201

  total scf energy = -242.4392121896

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Al   0.0000000000   0.0000000000   0.0004473073
       2   H   0.0000000000   0.0000000000  -0.0004473073
Value of the MolecularEnergy: -242.4392121896


  Gradient of the MolecularEnergy:
      1   -0.0004473073

  Function Parameters:
    value_accuracy    = 4.720948e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.720948e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HAl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Al [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6500000000]
      }
    )
    Atomic Masses:
       26.98154    1.00783

    Bonds:
      STRE       s1     1.65000    1    2         Al-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 26
    nshell = 9
    nprim  = 23
    name = "6-31++G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Al    0.641533  5.856099  6.491309  0.011059
      2    H   -0.641533  1.641533

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 0 1 1 ]

  The following keywords in "basis2_alhscf631ppgsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.42 0.43
  NAO:                        0.01 0.01
  calc:                       0.32 0.32
    compute gradient:         0.11 0.11
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.10 0.10
        contribution:         0.04 0.04
          start thread:       0.04 0.04
          stop thread:        0.00 0.00
        setup:                0.06 0.06
    vector:                   0.21 0.21
      density:                0.01 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   0.18 0.18
        accum:                0.00 0.00
        ao_gmat:              0.14 0.14
          start thread:       0.13 0.14
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.01 0.02
        sum:                  0.00 0.00
        symm:                 0.01 0.02
  input:                      0.09 0.10
    vector:                   0.03 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:35 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscf631ppgsc2v.qci0000644001335200001440000000415110250460730023634 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31++G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscf631ppgssc2v.in0000644001335200001440000000264010250460730023652 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Al     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscf631ppgssc2v.out0000644001335200001440000001766410250460730024067 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n114
  Start Time: Sun Jan  9 18:47:33 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPgSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.6345
      Minimum orthogonalization residual = 0.420528
      docc = [ 5 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    4.1692752952

                      2662 integrals
      iter     1 energy = -239.2358205773 delta = 7.21225e-01
                      2657 integrals
      iter     2 energy = -239.4917286154 delta = 1.77776e-01
                      2662 integrals
      iter     3 energy = -239.4957148813 delta = 2.36302e-02
                      2662 integrals
      iter     4 energy = -239.4957563010 delta = 2.34027e-03
                      2653 integrals
      iter     5 energy = -239.4957570653 delta = 2.54080e-04
                      2662 integrals
      iter     6 energy = -239.4957568385 delta = 2.26459e-05

      HOMO is     5  A1 =  -0.133109
      LUMO is     2  B1 =   0.366404

      total scf energy = -239.4957568385

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):            16     1     6     6
        Maximum orthogonalization residual = 5.22959
        Minimum orthogonalization residual = 0.00597845
        The number of electrons in the projected density = 13.9595

  docc = [ 5 0 1 1 ]
  nbasis = 29

  Molecular formula HAl

  MPQC options:
    matrixkit     = 
    filename      = basis2_alhscf631ppgssc2v
    restart_file  = basis2_alhscf631ppgssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 130239 bytes
  integral cache = 31862801 bytes
  nuclear repulsion energy =    4.1692752952

                117251 integrals
  iter     1 energy = -242.2330205775 delta = 3.61735e-01
                117138 integrals
  iter     2 energy = -242.4311285729 delta = 2.26605e-01
                117486 integrals
  iter     3 energy = -242.4394496880 delta = 2.39237e-02
                117160 integrals
  iter     4 energy = -242.4399773663 delta = 4.67304e-03
                117558 integrals
  iter     5 energy = -242.4400142547 delta = 1.30038e-03
                116923 integrals
  iter     6 energy = -242.4400168889 delta = 4.06961e-04
                117558 integrals
  iter     7 energy = -242.4400169519 delta = 6.25289e-05
                116906 integrals
  iter     8 energy = -242.4400169534 delta = 9.62665e-06
                117558 integrals
  iter     9 energy = -242.4400169535 delta = 1.36950e-06
                116952 integrals
  iter    10 energy = -242.4400169535 delta = 5.69928e-07
                117558 integrals
  iter    11 energy = -242.4400169535 delta = 5.10847e-08

  HOMO is     5  A1 =  -0.287794
  LUMO is     2  B2 =   0.019239

  total scf energy = -242.4400169535

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Al   0.0000000000   0.0000000000   0.0003148399
       2   H   0.0000000000   0.0000000000  -0.0003148399
Value of the MolecularEnergy: -242.4400169535


  Gradient of the MolecularEnergy:
      1   -0.0003148399

  Function Parameters:
    value_accuracy    = 5.737576e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.737576e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HAl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Al [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6500000000]
      }
    )
    Atomic Masses:
       26.98154    1.00783

    Bonds:
      STRE       s1     1.65000    1    2         Al-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 29
    nshell = 10
    nprim  = 24
    name = "6-31++G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Al    0.642945  5.855848  6.491465  0.009742
      2    H   -0.642945  1.640576  0.002369

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 0 1 1 ]

  The following keywords in "basis2_alhscf631ppgssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.49 0.51
  NAO:                        0.02 0.02
  calc:                       0.38 0.39
    compute gradient:         0.14 0.14
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.12 0.13
        contribution:         0.06 0.07
          start thread:       0.06 0.07
          stop thread:        0.00 0.00
        setup:                0.06 0.06
    vector:                   0.24 0.25
      density:                0.01 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.21 0.22
        accum:                0.00 0.00
        ao_gmat:              0.17 0.17
          start thread:       0.17 0.17
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.09 0.11
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:47:33 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscf631ppgssc2v.qci0000644001335200001440000000415210250460730024020 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31++G**
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscfaugccpv5zc2v.in0000644001335200001440000000264210250460730024175 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Al     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pV5Z"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscfaugccpv5zc2v.out0000644001335200001440000002042610250460730024376 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n123
  Start Time: Sun Jan  9 18:36:56 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pv5z.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.6345
      Minimum orthogonalization residual = 0.420528
      docc = [ 5 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    4.1692752952

                      2662 integrals
      iter     1 energy = -239.2358205773 delta = 7.21225e-01
                      2657 integrals
      iter     2 energy = -239.4917286154 delta = 1.77776e-01
                      2662 integrals
      iter     3 energy = -239.4957148813 delta = 2.36302e-02
                      2662 integrals
      iter     4 energy = -239.4957563010 delta = 2.34027e-03
                      2653 integrals
      iter     5 energy = -239.4957570653 delta = 2.54080e-04
                      2662 integrals
      iter     6 energy = -239.4957568385 delta = 2.26459e-05

      HOMO is     5  A1 =  -0.133109
      LUMO is     2  B1 =   0.366404

      total scf energy = -239.4957568385

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):            79    30    51    51
        Maximum orthogonalization residual = 6.38601
        Minimum orthogonalization residual = 5.97047e-05
        The number of electrons in the projected density = 13.9868

  docc = [ 5 0 1 1 ]
  nbasis = 211

  Molecular formula HAl

  MPQC options:
    matrixkit     = 
    filename      = basis2_alhscfaugccpv5zc2v
    restart_file  = basis2_alhscfaugccpv5zc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 14712593 bytes
  integral cache = 16929551 bytes
  nuclear repulsion energy =    4.1692752952

             263205873 integrals
  iter     1 energy = -242.0919682896 delta = 1.48721e-01
             263107524 integrals
  iter     2 energy = -242.4555727037 delta = 1.43896e-01
             263628051 integrals
  iter     3 energy = -242.4637657629 delta = 4.01234e-03
             263448317 integrals
  iter     4 energy = -242.4643999783 delta = 6.71796e-04
             263629500 integrals
  iter     5 energy = -242.4644444986 delta = 1.46979e-04
             263617404 integrals
  iter     6 energy = -242.4644614123 delta = 1.15058e-04
             263367625 integrals
  iter     7 energy = -242.4644621570 delta = 2.00143e-05
             263629500 integrals
  iter     8 energy = -242.4644622197 delta = 7.67290e-06
             263629500 integrals
  iter     9 energy = -242.4644622199 delta = 4.38056e-07
             263609537 integrals
  iter    10 energy = -242.4644622199 delta = 1.45924e-07
             263629500 integrals
  iter    11 energy = -242.4644622199 delta = 2.55368e-08

  HOMO is     5  A1 =  -0.289030
  LUMO is     2  B2 =   0.011824

  total scf energy = -242.4644622199

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Al   0.0000000000   0.0000000000  -0.0009177677
       2   H   0.0000000000   0.0000000000   0.0009177677
Value of the MolecularEnergy: -242.4644622199


  Gradient of the MolecularEnergy:
      1    0.0009177677

  Function Parameters:
    value_accuracy    = 7.052666e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.052666e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HAl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Al [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6500000000]
      }
    )
    Atomic Masses:
       26.98154    1.00783

    Bonds:
      STRE       s1     1.65000    1    2         Al-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 211
    nshell = 46
    nprim  = 71
    name = "aug-cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1   Al    0.662367  5.853218  6.478470  0.005078  0.000607  0.000226  0.000034
      2    H   -0.662367  1.642176  0.018770  0.001374  0.000046  0.000001

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 0 1 1 ]

  The following keywords in "basis2_alhscfaugccpv5zc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU    Wall
mpqc:                         1547.60 1547.62
  NAO:                           0.84    0.84
  calc:                       1545.54 1545.54
    compute gradient:          337.72  337.73
      nuc rep:                   0.00    0.00
      one electron gradient:     1.84    1.84
      overlap gradient:          0.51    0.52
      two electron gradient:   335.37  335.37
        contribution:          325.34  325.35
          start thread:        325.33  325.33
          stop thread:           0.00    0.00
        setup:                  10.03   10.03
    vector:                   1207.80 1207.80
      density:                   0.02    0.03
      evals:                     0.12    0.14
      extrap:                    0.11    0.10
      fock:                   1206.43 1206.41
        accum:                   0.00    0.00
        ao_gmat:              1202.51 1202.52
          start thread:       1202.51 1202.52
          stop thread:           0.00    0.00
        init pmax:               0.00    0.00
        local data:              0.18    0.15
        setup:                   1.57    1.59
        sum:                     0.00    0.00
        symm:                    1.76    1.75
  input:                         1.22    1.24
    vector:                      0.03    0.02
      density:                   0.01    0.00
      evals:                     0.00    0.00
      extrap:                    0.00    0.00
      fock:                      0.01    0.01
        accum:                   0.00    0.00
        ao_gmat:                 0.00    0.00
          start thread:          0.00    0.00
          stop thread:           0.00    0.00
        init pmax:               0.00    0.00
        local data:              0.00    0.00
        setup:                   0.00    0.00
        sum:                     0.00    0.00
        symm:                    0.01    0.00

  End Time: Sun Jan  9 19:02:44 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscfaugccpv5zc2v.qci0000644001335200001440000000415410250460730024343 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
aug-cc-pV5Z
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscfaugccpvdzc2v.in0000644001335200001440000000264210250460730024254 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Al     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscfaugccpvdzc2v.out0000644001335200001440000001753710250460730024466 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n94
  Start Time: Sun Jan  9 18:47:39 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.6345
      Minimum orthogonalization residual = 0.420528
      docc = [ 5 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    4.1692752952

                      2662 integrals
      iter     1 energy = -239.2358205773 delta = 7.21225e-01
                      2657 integrals
      iter     2 energy = -239.4917286154 delta = 1.77776e-01
                      2662 integrals
      iter     3 energy = -239.4957148813 delta = 2.36302e-02
                      2662 integrals
      iter     4 energy = -239.4957563010 delta = 2.34027e-03
                      2653 integrals
      iter     5 energy = -239.4957570653 delta = 2.54080e-04
                      2662 integrals
      iter     6 energy = -239.4957568385 delta = 2.26459e-05

      HOMO is     5  A1 =  -0.133109
      LUMO is     2  B1 =   0.366404

      total scf energy = -239.4957568385

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):            18     2     8     8
        Maximum orthogonalization residual = 4.19534
        Minimum orthogonalization residual = 0.00382449
        The number of electrons in the projected density = 13.9568

  docc = [ 5 0 1 1 ]
  nbasis = 36

  Molecular formula HAl

  MPQC options:
    matrixkit     = 
    filename      = basis2_alhscfaugccpvdzc2v
    restart_file  = basis2_alhscfaugccpvdzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 239419 bytes
  integral cache = 31749925 bytes
  nuclear repulsion energy =    4.1692752952

                261610 integrals
  iter     1 energy = -242.2711570387 delta = 1.97834e-01
                261691 integrals
  iter     2 energy = -242.4455013947 delta = 6.92468e-02
                261691 integrals
  iter     3 energy = -242.4538206870 delta = 1.15716e-02
                261691 integrals
  iter     4 energy = -242.4543148611 delta = 2.37296e-03
                261691 integrals
  iter     5 energy = -242.4543614322 delta = 9.03398e-04
                261691 integrals
  iter     6 energy = -242.4543635372 delta = 1.92607e-04
                261691 integrals
  iter     7 energy = -242.4543635992 delta = 2.99774e-05
                261691 integrals
  iter     8 energy = -242.4543636002 delta = 3.55308e-06
                261691 integrals
  iter     9 energy = -242.4543636002 delta = 4.05735e-07
                261691 integrals
  iter    10 energy = -242.4543636002 delta = 9.91424e-08

  HOMO is     5  A1 =  -0.287982
  LUMO is     2  B1 =   0.013296

  total scf energy = -242.4543636002

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Al   0.0000000000   0.0000000000   0.0019188893
       2   H   0.0000000000   0.0000000000  -0.0019188893
Value of the MolecularEnergy: -242.4543636002


  Gradient of the MolecularEnergy:
      1   -0.0019188893

  Function Parameters:
    value_accuracy    = 7.672392e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.672392e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HAl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Al [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6500000000]
      }
    )
    Atomic Masses:
       26.98154    1.00783

    Bonds:
      STRE       s1     1.65000    1    2         Al-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 36
    nshell = 13
    nprim  = 31
    name = "aug-cc-pVDZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Al    0.654045  5.854554  6.482731  0.008671
      2    H   -0.654045  1.644633  0.009412

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 0 1 1 ]

  The following keywords in "basis2_alhscfaugccpvdzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         2.56 2.59
  NAO:                        0.02 0.02
  calc:                       2.42 2.43
    compute gradient:         0.72 0.72
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  0.69 0.69
        contribution:         0.24 0.24
          start thread:       0.24 0.23
          stop thread:        0.00 0.00
        setup:                0.45 0.46
    vector:                   1.70 1.71
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.02 0.01
      fock:                   1.61 1.61
        accum:                0.00 0.00
        ao_gmat:              1.56 1.56
          start thread:       1.56 1.55
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.03 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.03
  input:                      0.12 0.13
    vector:                   0.02 0.02
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:47:42 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscfaugccpvdzc2v.qci0000644001335200001440000000415410250460730024422 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
aug-cc-pVDZ
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscfaugccpvqzc2v.in0000644001335200001440000000264210250460730024271 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Al     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pVQZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscfaugccpvqzc2v.out0000644001335200001440000002024210250460730024466 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n95
  Start Time: Sun Jan  9 18:47:06 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvqz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.6345
      Minimum orthogonalization residual = 0.420528
      docc = [ 5 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    4.1692752952

                      2662 integrals
      iter     1 energy = -239.2358205773 delta = 7.21225e-01
                      2657 integrals
      iter     2 energy = -239.4917286154 delta = 1.77776e-01
                      2662 integrals
      iter     3 energy = -239.4957148813 delta = 2.36302e-02
                      2662 integrals
      iter     4 energy = -239.4957563010 delta = 2.34027e-03
                      2653 integrals
      iter     5 energy = -239.4957570653 delta = 2.54080e-04
                      2662 integrals
      iter     6 energy = -239.4957568385 delta = 2.26459e-05

      HOMO is     5  A1 =  -0.133109
      LUMO is     2  B1 =   0.366404

      total scf energy = -239.4957568385

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):            52    16    31    31
        Maximum orthogonalization residual = 5.71546
        Minimum orthogonalization residual = 7.15792e-05
        The number of electrons in the projected density = 13.9887

  docc = [ 5 0 1 1 ]
  nbasis = 130

  Molecular formula HAl

  MPQC options:
    matrixkit     = 
    filename      = basis2_alhscfaugccpvqzc2v
    restart_file  = basis2_alhscfaugccpvqzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 4192041 bytes
  integral cache = 27671719 bytes
  nuclear repulsion energy =    4.1692752952

              38876740 integrals
  iter     1 energy = -242.0574156996 delta = 5.44314e-01
              38875983 integrals
  iter     2 energy = -242.4548802533 delta = 5.35262e-01
              38888408 integrals
  iter     3 energy = -242.4631243276 delta = 1.18711e-02
              38888408 integrals
  iter     4 energy = -242.4637276389 delta = 1.03688e-03
              38888408 integrals
  iter     5 energy = -242.4637987313 delta = 3.66768e-04
              38888408 integrals
  iter     6 energy = -242.4638025569 delta = 6.88450e-05
              38887379 integrals
  iter     7 energy = -242.4638027285 delta = 8.26847e-06
              38888408 integrals
  iter     8 energy = -242.4638028439 delta = 1.29972e-05
              38888408 integrals
  iter     9 energy = -242.4638028445 delta = 7.95251e-07
              38887967 integrals
  iter    10 energy = -242.4638028445 delta = 1.24178e-07
              38888408 integrals
  iter    11 energy = -242.4638028445 delta = 4.33684e-08

  HOMO is     5  A1 =  -0.288828
  LUMO is     2  B2 =   0.012079

  total scf energy = -242.4638028445

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Al   0.0000000000   0.0000000000  -0.0005402604
       2   H   0.0000000000   0.0000000000   0.0005402604
Value of the MolecularEnergy: -242.4638028445


  Gradient of the MolecularEnergy:
      1    0.0005402604

  Function Parameters:
    value_accuracy    = 5.912389e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.912389e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HAl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Al [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6500000000]
      }
    )
    Atomic Masses:
       26.98154    1.00783

    Bonds:
      STRE       s1     1.65000    1    2         Al-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 130
    nshell = 33
    nprim  = 54
    name = "aug-cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1   Al    0.661066  5.853570  6.480067  0.004517  0.000563  0.000216
      2    H   -0.661066  1.641131  0.018848  0.001066  0.000021

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 0 1 1 ]

  The following keywords in "basis2_alhscfaugccpvqzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         156.53 156.56
  NAO:                          0.24   0.24
  calc:                       155.96 155.98
    compute gradient:          32.68  32.68
      nuc rep:                  0.00   0.00
      one electron gradient:    0.31   0.31
      overlap gradient:         0.11   0.11
      two electron gradient:   32.26  32.27
        contribution:          29.91  29.91
          start thread:        29.91  29.91
          stop thread:          0.00   0.00
        setup:                  2.35   2.35
    vector:                   123.28 123.29
      density:                  0.02   0.01
      evals:                    0.03   0.04
      extrap:                   0.05   0.04
      fock:                   122.88 122.90
        accum:                  0.00   0.00
        ao_gmat:              122.11 122.10
          start thread:       122.10 122.10
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.06   0.06
        setup:                  0.30   0.31
        sum:                    0.00   0.00
        symm:                   0.34   0.36
  input:                        0.33   0.34
    vector:                     0.03   0.02
      density:                  0.00   0.00
      evals:                    0.00   0.00
      extrap:                   0.01   0.00
      fock:                     0.01   0.01
        accum:                  0.00   0.00
        ao_gmat:                0.00   0.00
          start thread:         0.00   0.00
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.00   0.00
        setup:                  0.00   0.00
        sum:                    0.00   0.00
        symm:                   0.00   0.00

  End Time: Sun Jan  9 18:49:43 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscfaugccpvqzc2v.qci0000644001335200001440000000415410250460730024437 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
aug-cc-pVQZ
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscfaugccpvtzc2v.in0000644001335200001440000000264210250460730024274 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Al     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pVTZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscfaugccpvtzc2v.out0000644001335200001440000002005710250460730024475 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n112
  Start Time: Sun Jan  9 18:48:08 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvtz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.6345
      Minimum orthogonalization residual = 0.420528
      docc = [ 5 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    4.1692752952

                      2662 integrals
      iter     1 energy = -239.2358205773 delta = 7.21225e-01
                      2657 integrals
      iter     2 energy = -239.4917286154 delta = 1.77776e-01
                      2662 integrals
      iter     3 energy = -239.4957148813 delta = 2.36302e-02
                      2662 integrals
      iter     4 energy = -239.4957563010 delta = 2.34027e-03
                      2653 integrals
      iter     5 energy = -239.4957570653 delta = 2.54080e-04
                      2662 integrals
      iter     6 energy = -239.4957568385 delta = 2.26459e-05

      HOMO is     5  A1 =  -0.133109
      LUMO is     2  B1 =   0.366404

      total scf energy = -239.4957568385

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):            32     7    17    17
        Maximum orthogonalization residual = 4.91875
        Minimum orthogonalization residual = 0.000924296
        The number of electrons in the projected density = 13.9749

  docc = [ 5 0 1 1 ]
  nbasis = 73

  Molecular formula HAl

  MPQC options:
    matrixkit     = 
    filename      = basis2_alhscfaugccpvtzc2v
    restart_file  = basis2_alhscfaugccpvtzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 1040397 bytes
  integral cache = 30916387 bytes
  nuclear repulsion energy =    4.1692752952

               4030905 integrals
  iter     1 energy = -242.1978511441 delta = 8.57722e-02
               4031130 integrals
  iter     2 energy = -242.4511957912 delta = 2.39538e-02
               4031130 integrals
  iter     3 energy = -242.4609823044 delta = 4.50270e-03
               4031130 integrals
  iter     4 energy = -242.4617530481 delta = 1.22709e-03
               4031130 integrals
  iter     5 energy = -242.4618996263 delta = 6.87578e-04
               4031130 integrals
  iter     6 energy = -242.4619066353 delta = 1.63869e-04
               4031130 integrals
  iter     7 energy = -242.4619069790 delta = 3.35594e-05
               4030905 integrals
  iter     8 energy = -242.4619069959 delta = 7.29965e-06
               4031130 integrals
  iter     9 energy = -242.4619069965 delta = 1.14238e-06
               4031130 integrals
  iter    10 energy = -242.4619069965 delta = 1.85066e-07
               4031130 integrals
  iter    11 energy = -242.4619069965 delta = 4.13885e-08

  HOMO is     5  A1 =  -0.288683
  LUMO is     2  B1 =   0.013151

  total scf energy = -242.4619069965

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Al   0.0000000000   0.0000000000   0.0004882652
       2   H   0.0000000000   0.0000000000  -0.0004882652
Value of the MolecularEnergy: -242.4619069965


  Gradient of the MolecularEnergy:
      1   -0.0004882652

  Function Parameters:
    value_accuracy    = 4.770795e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.770795e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HAl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Al [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6500000000]
      }
    )
    Atomic Masses:
       26.98154    1.00783

    Bonds:
      STRE       s1     1.65000    1    2         Al-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 73
    nshell = 22
    nprim  = 42
    name = "aug-cc-pVTZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1   Al    0.657233  5.855039  6.481118  0.006212  0.000397
      2    H   -0.657233  1.643096  0.013711  0.000427

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 0 1 1 ]

  The following keywords in "basis2_alhscfaugccpvtzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         13.80 13.82
  NAO:                         0.08  0.07
  calc:                       13.55 13.58
    compute gradient:          3.69  3.70
      nuc rep:                 0.00  0.00
      one electron gradient:   0.06  0.06
      overlap gradient:        0.03  0.03
      two electron gradient:   3.60  3.61
        contribution:          2.60  2.61
          start thread:        2.60  2.60
          stop thread:         0.00  0.00
        setup:                 1.00  1.00
    vector:                    9.86  9.88
      density:                 0.01  0.01
      evals:                   0.00  0.01
      extrap:                  0.02  0.02
      fock:                    9.68  9.69
        accum:                 0.00  0.00
        ao_gmat:               9.48  9.48
          start thread:        9.48  9.47
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.02
        setup:                 0.09  0.08
        sum:                   0.00  0.00
        symm:                  0.09  0.10
  input:                       0.17  0.17
    vector:                    0.02  0.02
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.00
      fock:                    0.02  0.01
        accum:                 0.00  0.00
        ao_gmat:               0.01  0.00
          start thread:        0.01  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.01  0.00
        sum:                   0.00  0.00
        symm:                  0.00  0.00

  End Time: Sun Jan  9 18:48:22 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscfaugccpvtzc2v.qci0000644001335200001440000000415410250460730024442 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
aug-cc-pVTZ
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscfccpv5zc2v.in0000644001335200001440000000263610250460730023503 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Al     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pV5Z"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscfccpv5zc2v.out0000644001335200001440000002026110250460730023676 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n111
  Start Time: Sun Jan  9 18:49:22 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pv5z.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.6345
      Minimum orthogonalization residual = 0.420528
      docc = [ 5 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    4.1692752952

                      2662 integrals
      iter     1 energy = -239.2358205773 delta = 7.21225e-01
                      2657 integrals
      iter     2 energy = -239.4917286154 delta = 1.77776e-01
                      2662 integrals
      iter     3 energy = -239.4957148813 delta = 2.36302e-02
                      2662 integrals
      iter     4 energy = -239.4957563010 delta = 2.34027e-03
                      2653 integrals
      iter     5 energy = -239.4957570653 delta = 2.54080e-04
                      2662 integrals
      iter     6 energy = -239.4957568385 delta = 2.26459e-05

      HOMO is     5  A1 =  -0.133109
      LUMO is     2  B1 =   0.366404

      total scf energy = -239.4957568385

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):            58    20    36    36
        Maximum orthogonalization residual = 5.59145
        Minimum orthogonalization residual = 0.000122053
        The number of electrons in the projected density = 13.9864

  docc = [ 5 0 1 1 ]
  nbasis = 150

  Molecular formula HAl

  MPQC options:
    matrixkit     = 
    filename      = basis2_alhscfccpv5zc2v
    restart_file  = basis2_alhscfccpv5zc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 14631358 bytes
  integral cache = 17187442 bytes
  nuclear repulsion energy =    4.1692752952

              68577811 integrals
  iter     1 energy = -242.1016568771 delta = 1.73928e-01
              68608672 integrals
  iter     2 energy = -242.4555977989 delta = 1.67464e-01
              68723434 integrals
  iter     3 energy = -242.4637495050 delta = 5.56230e-03
              68714235 integrals
  iter     4 energy = -242.4643794818 delta = 1.06109e-03
              68723722 integrals
  iter     5 energy = -242.4644376220 delta = 4.10076e-04
              68718468 integrals
  iter     6 energy = -242.4644415377 delta = 9.18409e-05
              68723722 integrals
  iter     7 energy = -242.4644422421 delta = 4.03744e-05
              68710316 integrals
  iter     8 energy = -242.4644422927 delta = 1.46046e-05
              68723722 integrals
  iter     9 energy = -242.4644422928 delta = 6.61161e-07
              68708219 integrals
  iter    10 energy = -242.4644422928 delta = 2.94393e-07
              68586463 integrals
  iter    11 energy = -242.4644422928 delta = 7.10622e-08

  HOMO is     5  A1 =  -0.288986
  LUMO is     2  B2 =   0.021615

  total scf energy = -242.4644422928

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Al   0.0000000000   0.0000000000  -0.0009111558
       2   H   0.0000000000   0.0000000000   0.0009111558
Value of the MolecularEnergy: -242.4644422928


  Gradient of the MolecularEnergy:
      1    0.0009111558

  Function Parameters:
    value_accuracy    = 6.779891e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.779891e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HAl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Al [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6500000000]
      }
    )
    Atomic Masses:
       26.98154    1.00783

    Bonds:
      STRE       s1     1.65000    1    2         Al-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 150
    nshell = 35
    nprim  = 60
    name = "cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1   Al    0.656820  5.853248  6.484521  0.004742  0.000556  0.000074  0.000039
      2    H   -0.656820  1.637549  0.017552  0.001664  0.000055  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 0 1 1 ]

  The following keywords in "basis2_alhscfccpv5zc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         446.74 446.77
  NAO:                          0.45   0.44
  calc:                       445.58 445.60
    compute gradient:         116.71 116.72
      nuc rep:                  0.00   0.00
      one electron gradient:    0.83   0.84
      overlap gradient:         0.26   0.26
      two electron gradient:  115.62 115.62
        contribution:         109.17 109.17
          start thread:       109.16 109.16
          stop thread:          0.00   0.00
        setup:                  6.45   6.45
    vector:                   328.87 328.88
      density:                  0.01   0.02
      evals:                    0.07   0.07
      extrap:                   0.07   0.06
      fock:                   327.99 328.02
        accum:                  0.00   0.00
        ao_gmat:              325.92 325.89
          start thread:       325.91 325.89
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.05   0.07
        setup:                  0.88   0.87
        sum:                    0.00   0.00
        symm:                   0.92   0.96
  input:                        0.71   0.73
    vector:                     0.02   0.03
      density:                  0.00   0.00
      evals:                    0.01   0.00
      extrap:                   0.01   0.00
      fock:                     0.00   0.02
        accum:                  0.00   0.00
        ao_gmat:                0.00   0.00
          start thread:         0.00   0.00
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.00   0.00
        setup:                  0.00   0.00
        sum:                    0.00   0.00
        symm:                   0.00   0.01

  End Time: Sun Jan  9 18:56:49 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscfccpv5zc2v.qci0000644001335200001440000000415010250460730023642 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
cc-pV5Z
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscfccpvdzc2v.in0000644001335200001440000000263610250460730023562 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Al     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscfccpvdzc2v.out0000644001335200001440000001751510250460730023765 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n118
  Start Time: Sun Jan  9 18:48:21 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.6345
      Minimum orthogonalization residual = 0.420528
      docc = [ 5 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    4.1692752952

                      2662 integrals
      iter     1 energy = -239.2358205773 delta = 7.21225e-01
                      2657 integrals
      iter     2 energy = -239.4917286154 delta = 1.77776e-01
                      2662 integrals
      iter     3 energy = -239.4957148813 delta = 2.36302e-02
                      2662 integrals
      iter     4 energy = -239.4957563010 delta = 2.34027e-03
                      2653 integrals
      iter     5 energy = -239.4957570653 delta = 2.54080e-04
                      2662 integrals
      iter     6 energy = -239.4957568385 delta = 2.26459e-05

      HOMO is     5  A1 =  -0.133109
      LUMO is     2  B1 =   0.366404

      total scf energy = -239.4957568385

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):            12     1     5     5
        Maximum orthogonalization residual = 3.02167
        Minimum orthogonalization residual = 0.0435441
        The number of electrons in the projected density = 13.9535

  docc = [ 5 0 1 1 ]
  nbasis = 23

  Molecular formula HAl

  MPQC options:
    matrixkit     = 
    filename      = basis2_alhscfccpvdzc2v
    restart_file  = basis2_alhscfccpvdzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 223364 bytes
  integral cache = 31772220 bytes
  nuclear repulsion energy =    4.1692752952

                 50662 integrals
  iter     1 energy = -242.2824446853 delta = 3.06313e-01
                 50662 integrals
  iter     2 energy = -242.4452779569 delta = 9.38113e-02
                 50662 integrals
  iter     3 energy = -242.4536452033 delta = 2.21626e-02
                 50662 integrals
  iter     4 energy = -242.4539231603 delta = 3.85638e-03
                 50662 integrals
  iter     5 energy = -242.4539389662 delta = 9.18556e-04
                 50662 integrals
  iter     6 energy = -242.4539392872 delta = 1.30636e-04
                 50662 integrals
  iter     7 energy = -242.4539392901 delta = 1.90787e-05
                 50662 integrals
  iter     8 energy = -242.4539392902 delta = 2.44908e-06
                 50581 integrals
  iter     9 energy = -242.4539392902 delta = 3.89981e-07
                 50662 integrals
  iter    10 energy = -242.4539392902 delta = 2.70666e-08

  HOMO is     5  A1 =  -0.286904
  LUMO is     2  B2 =   0.031897

  total scf energy = -242.4539392902

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Al   0.0000000000   0.0000000000   0.0020492653
       2   H   0.0000000000   0.0000000000  -0.0020492653
Value of the MolecularEnergy: -242.4539392902


  Gradient of the MolecularEnergy:
      1   -0.0020492653

  Function Parameters:
    value_accuracy    = 9.483545e-10 (1.000000e-08) (computed)
    gradient_accuracy = 9.483545e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HAl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Al [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6500000000]
      }
    )
    Atomic Masses:
       26.98154    1.00783

    Bonds:
      STRE       s1     1.65000    1    2         Al-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 23
    nshell = 8
    nprim  = 26
    name = "cc-pVDZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Al    0.641060  5.853340  6.495913  0.009687
      2    H   -0.641060  1.635841  0.005219

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 0 1 1 ]

  The following keywords in "basis2_alhscfccpvdzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         2.00 2.00
  NAO:                        0.01 0.01
  calc:                       1.88 1.87
    compute gradient:         0.55 0.55
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.53 0.53
        contribution:         0.10 0.09
          start thread:       0.10 0.09
          stop thread:        0.00 0.00
        setup:                0.43 0.44
    vector:                   1.33 1.33
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   1.25 1.24
        accum:                0.00 0.00
        ao_gmat:              1.21 1.20
          start thread:       1.21 1.20
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.11 0.12
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:23 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscfccpvdzc2v.qci0000644001335200001440000000415010250460730023721 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
cc-pVDZ
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscfccpvqzc2v.in0000644001335200001440000000263610250460730023577 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Al     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVQZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscfccpvqzc2v.out0000644001335200001440000002007310250460730023773 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n84
  Start Time: Sun Jan  9 18:47:38 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvqz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.6345
      Minimum orthogonalization residual = 0.420528
      docc = [ 5 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    4.1692752952

                      2662 integrals
      iter     1 energy = -239.2358205773 delta = 7.21225e-01
                      2657 integrals
      iter     2 energy = -239.4917286154 delta = 1.77776e-01
                      2662 integrals
      iter     3 energy = -239.4957148813 delta = 2.36302e-02
                      2662 integrals
      iter     4 energy = -239.4957563010 delta = 2.34027e-03
                      2653 integrals
      iter     5 energy = -239.4957570653 delta = 2.54080e-04
                      2662 integrals
      iter     6 energy = -239.4957568385 delta = 2.26459e-05

      HOMO is     5  A1 =  -0.133109
      LUMO is     2  B1 =   0.366404

      total scf energy = -239.4957568385

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):            37    10    21    21
        Maximum orthogonalization residual = 4.84341
        Minimum orthogonalization residual = 8.39838e-05
        The number of electrons in the projected density = 13.9884

  docc = [ 5 0 1 1 ]
  nbasis = 89

  Molecular formula HAl

  MPQC options:
    matrixkit     = 
    filename      = basis2_alhscfccpvqzc2v
    restart_file  = basis2_alhscfccpvqzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 4141812 bytes
  integral cache = 27794108 bytes
  nuclear repulsion energy =    4.1692752952

               8835410 integrals
  iter     1 energy = -242.0667599510 delta = 7.18311e-01
               8835410 integrals
  iter     2 energy = -242.4548482411 delta = 7.05462e-01
               8835410 integrals
  iter     3 energy = -242.4630889082 delta = 1.71892e-02
               8835410 integrals
  iter     4 energy = -242.4636859666 delta = 1.70527e-03
               8835410 integrals
  iter     5 energy = -242.4637539183 delta = 7.05335e-04
               8835410 integrals
  iter     6 energy = -242.4637576145 delta = 1.62925e-04
               8835410 integrals
  iter     7 energy = -242.4637578425 delta = 3.23970e-05
               8835410 integrals
  iter     8 energy = -242.4637578918 delta = 2.20350e-05
               8835410 integrals
  iter     9 energy = -242.4637578921 delta = 1.78859e-06
               8835383 integrals
  iter    10 energy = -242.4637578922 delta = 2.04375e-07
               8835410 integrals
  iter    11 energy = -242.4637578922 delta = 8.29328e-08

  HOMO is     5  A1 =  -0.288756
  LUMO is     2  B2 =   0.022855

  total scf energy = -242.4637578922

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Al   0.0000000000   0.0000000000  -0.0005145031
       2   H   0.0000000000   0.0000000000   0.0005145031
Value of the MolecularEnergy: -242.4637578922


  Gradient of the MolecularEnergy:
      1    0.0005145031

  Function Parameters:
    value_accuracy    = 5.160214e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.160214e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HAl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Al [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6500000000]
      }
    )
    Atomic Masses:
       26.98154    1.00783

    Bonds:
      STRE       s1     1.65000    1    2         Al-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 89
    nshell = 24
    nprim  = 45
    name = "cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1   Al    0.651177  5.853190  6.491377  0.003555  0.000619  0.000082
      2    H   -0.651177  1.631106  0.018619  0.001434  0.000019

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 0 1 1 ]

  The following keywords in "basis2_alhscfccpvqzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         39.07 39.10
  NAO:                         0.12  0.12
  calc:                       38.73 38.73
    compute gradient:          8.74  8.74
      nuc rep:                 0.00  0.00
      one electron gradient:   0.14  0.14
      overlap gradient:        0.06  0.06
      two electron gradient:   8.54  8.54
        contribution:          7.01  7.01
          start thread:        7.00  7.00
          stop thread:         0.00  0.00
        setup:                 1.53  1.53
    vector:                   29.99 29.99
      density:                 0.00  0.01
      evals:                   0.03  0.02
      extrap:                  0.01  0.02
      fock:                   29.73 29.71
        accum:                 0.00  0.00
        ao_gmat:              29.27 29.28
          start thread:       29.27 29.27
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.03  0.03
        setup:                 0.17  0.17
        sum:                   0.00  0.00
        symm:                  0.22  0.20
  input:                       0.22  0.25
    vector:                    0.02  0.02
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.01  0.00
      fock:                    0.01  0.01
        accum:                 0.00  0.00
        ao_gmat:               0.01  0.00
          start thread:        0.01  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.00  0.00

  End Time: Sun Jan  9 18:48:17 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscfccpvqzc2v.qci0000644001335200001440000000415010250460730023736 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
cc-pVQZ
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscfccpvtzc2v.in0000644001335200001440000000263610250460730023602 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Al     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVTZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscfccpvtzc2v.out0000644001335200001440000001771010250460730024002 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n125
  Start Time: Sun Jan  9 18:37:41 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvtz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.6345
      Minimum orthogonalization residual = 0.420528
      docc = [ 5 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    4.1692752952

                      2662 integrals
      iter     1 energy = -239.2358205773 delta = 7.21225e-01
                      2657 integrals
      iter     2 energy = -239.4917286154 delta = 1.77776e-01
                      2662 integrals
      iter     3 energy = -239.4957148813 delta = 2.36302e-02
                      2662 integrals
      iter     4 energy = -239.4957563010 delta = 2.34027e-03
                      2653 integrals
      iter     5 energy = -239.4957570653 delta = 2.54080e-04
                      2662 integrals
      iter     6 energy = -239.4957568385 delta = 2.26459e-05

      HOMO is     5  A1 =  -0.133109
      LUMO is     2  B1 =   0.366404

      total scf energy = -239.4957568385

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):            22     4    11    11
        Maximum orthogonalization residual = 3.89703
        Minimum orthogonalization residual = 0.00692677
        The number of electrons in the projected density = 13.974

  docc = [ 5 0 1 1 ]
  nbasis = 48

  Molecular formula HAl

  MPQC options:
    matrixkit     = 
    filename      = basis2_alhscfccpvtzc2v
    restart_file  = basis2_alhscfccpvtzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 1010024 bytes
  integral cache = 30971160 bytes
  nuclear repulsion energy =    4.1692752952

                800952 integrals
  iter     1 energy = -242.1976970250 delta = 1.28892e-01
                802545 integrals
  iter     2 energy = -242.4511794911 delta = 3.01135e-02
                802545 integrals
  iter     3 energy = -242.4609506974 delta = 6.41825e-03
                802545 integrals
  iter     4 energy = -242.4617093938 delta = 1.99991e-03
                802545 integrals
  iter     5 energy = -242.4618171749 delta = 1.05578e-03
                802545 integrals
  iter     6 energy = -242.4618210351 delta = 1.92312e-04
                802545 integrals
  iter     7 energy = -242.4618212203 delta = 4.89512e-05
                802545 integrals
  iter     8 energy = -242.4618212215 delta = 5.02895e-06
                802545 integrals
  iter     9 energy = -242.4618212215 delta = 1.29104e-06
                802545 integrals
  iter    10 energy = -242.4618212215 delta = 1.89925e-07
                802545 integrals
  iter    11 energy = -242.4618212215 delta = 2.99066e-08

  HOMO is     5  A1 =  -0.288453
  LUMO is     2  B2 =   0.029696

  total scf energy = -242.4618212215

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Al   0.0000000000   0.0000000000   0.0004886765
       2   H   0.0000000000   0.0000000000  -0.0004886765
Value of the MolecularEnergy: -242.4618212215


  Gradient of the MolecularEnergy:
      1   -0.0004886765

  Function Parameters:
    value_accuracy    = 2.531809e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.531809e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HAl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Al [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6500000000]
      }
    )
    Atomic Masses:
       26.98154    1.00783

    Bonds:
      STRE       s1     1.65000    1    2         Al-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 48
    nshell = 15
    nprim  = 35
    name = "cc-pVTZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1   Al    0.646593  5.854095  6.493673  0.005518  0.000122
      2    H   -0.646593  1.632380  0.013957  0.000256

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 0 1 1 ]

  The following keywords in "basis2_alhscfccpvtzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         4.81 4.88
  NAO:                        0.03 0.05
  calc:                       4.66 4.67
    compute gradient:         1.56 1.56
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.02 0.01
      two electron gradient:  1.51 1.51
        contribution:         0.70 0.69
          start thread:       0.69 0.69
          stop thread:        0.00 0.00
        setup:                0.81 0.82
    vector:                   3.10 3.11
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.00 0.01
      fock:                   2.95 2.94
        accum:                0.00 0.00
        ao_gmat:              2.83 2.83
          start thread:       2.83 2.82
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.01
        setup:                0.07 0.04
        sum:                  0.00 0.00
        symm:                 0.04 0.05
  input:                      0.12 0.17
    vector:                   0.03 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:37:46 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscfccpvtzc2v.qci0000644001335200001440000000415010250460730023741 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
cc-pVTZ
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscfsto2gc2v.in0000644001335200001440000000263510250460730023326 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Al     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-2G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscfsto2gc2v.out0000644001335200001440000001667210250460730023535 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n98
  Start Time: Sun Jan  9 18:48:14 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-2g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.6345
      Minimum orthogonalization residual = 0.420528
      docc = [ 5 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    4.1692752952

                      2662 integrals
      iter     1 energy = -239.2358205773 delta = 7.21225e-01
                      2657 integrals
      iter     2 energy = -239.4917286154 delta = 1.77776e-01
                      2662 integrals
      iter     3 energy = -239.4957148813 delta = 2.36302e-02
                      2662 integrals
      iter     4 energy = -239.4957563010 delta = 2.34027e-03
                      2653 integrals
      iter     5 energy = -239.4957570653 delta = 2.54080e-04
                      2662 integrals
      iter     6 energy = -239.4957568385 delta = 2.26459e-05

      HOMO is     5  A1 =  -0.133109
      LUMO is     2  B1 =   0.366404

      total scf energy = -239.4957568385

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):             6     0     2     2
        Maximum orthogonalization residual = 1.67613
        Minimum orthogonalization residual = 0.366542
        The number of electrons in the projected density = 13.7776

  docc = [ 5 0 1 1 ]
  nbasis = 10

  Molecular formula HAl

  MPQC options:
    matrixkit     = 
    filename      = basis2_alhscfsto2gc2v
    restart_file  = basis2_alhscfsto2gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 11458 bytes
  integral cache = 31987662 bytes
  nuclear repulsion energy =    4.1692752952

                  2662 integrals
  iter     1 energy = -232.7498598723 delta = 7.25792e-01
                  2662 integrals
  iter     2 energy = -232.7627028716 delta = 4.80315e-02
                  2662 integrals
  iter     3 energy = -232.7627734145 delta = 3.40739e-03
                  2662 integrals
  iter     4 energy = -232.7627739823 delta = 3.00842e-04
                  2661 integrals
  iter     5 energy = -232.7627739964 delta = 5.55787e-05
                  2662 integrals
  iter     6 energy = -232.7627739987 delta = 2.04990e-06

  HOMO is     5  A1 =  -0.221444
  LUMO is     2  B2 =   0.168365

  total scf energy = -232.7627739987

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Al   0.0000000000   0.0000000000  -0.0137068165
       2   H   0.0000000000   0.0000000000   0.0137068165
Value of the MolecularEnergy: -232.7627739987


  Gradient of the MolecularEnergy:
      1    0.0137068165

  Function Parameters:
    value_accuracy    = 8.771387e-09 (1.000000e-08) (computed)
    gradient_accuracy = 8.771387e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HAl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Al [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6500000000]
      }
    )
    Atomic Masses:
       26.98154    1.00783

    Bonds:
      STRE       s1     1.65000    1    2         Al-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 10
    nshell = 4
    nprim  = 8
    name = "STO-2G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Al    0.392039  5.885708  6.722253
      2    H   -0.392039  1.392039

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 0 1 1 ]

  The following keywords in "basis2_alhscfsto2gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.12 0.13
  NAO:                        0.01 0.00
  calc:                       0.03 0.03
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.08 0.09
    vector:                   0.03 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:48:14 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscfsto2gc2v.qci0000644001335200001440000000414710250460730023474 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
STO-2G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscfsto3gc2v.in0000644001335200001440000000263510250460730023327 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Al     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscfsto3gc2v.out0000644001335200001440000001560710250460730023533 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n110
  Start Time: Sun Jan  9 18:48:32 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.6345
      Minimum orthogonalization residual = 0.420528
      docc = [ 5 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):             6     0     2     2
  Maximum orthogonalization residual = 1.6345
  Minimum orthogonalization residual = 0.420528
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    4.1692752952

                      2662 integrals
      iter     1 energy = -239.2358205773 delta = 7.21225e-01
                      2657 integrals
      iter     2 energy = -239.4917286154 delta = 1.77776e-01
                      2662 integrals
      iter     3 energy = -239.4957148813 delta = 2.36302e-02
                      2662 integrals
      iter     4 energy = -239.4957563010 delta = 2.34027e-03
                      2653 integrals
      iter     5 energy = -239.4957570653 delta = 2.54080e-04
                      2662 integrals
      iter     6 energy = -239.4957568385 delta = 2.26459e-05

      HOMO is     5  A1 =  -0.133109
      LUMO is     2  B1 =   0.366404

      total scf energy = -239.4957568385

  docc = [ 5 0 1 1 ]
  nbasis = 10

  Molecular formula HAl

  MPQC options:
    matrixkit     = 
    filename      = basis2_alhscfsto3gc2v
    restart_file  = basis2_alhscfsto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15938 bytes
  integral cache = 31983182 bytes
  nuclear repulsion energy =    4.1692752952

                  2662 integrals
  iter     1 energy = -239.4957568385 delta = 7.33913e-01
                  2662 integrals
  iter     2 energy = -239.4957568385 delta = 1.87312e-08

  HOMO is     5  A1 =  -0.133109
  LUMO is     2  B1 =   0.366404

  total scf energy = -239.4957568385

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Al   0.0000000000   0.0000000000  -0.0324184787
       2   H   0.0000000000   0.0000000000   0.0324184787
Value of the MolecularEnergy: -239.4957568385


  Gradient of the MolecularEnergy:
      1    0.0324184787

  Function Parameters:
    value_accuracy    = 5.425750e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.425750e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HAl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Al [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6500000000]
      }
    )
    Atomic Masses:
       26.98154    1.00783

    Bonds:
      STRE       s1     1.65000    1    2         Al-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 10
    nshell = 4
    nprim  = 12
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Al    0.598360  5.893071  6.508568
      2    H   -0.598360  1.598360

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 0 1 1 ]

  The following keywords in "basis2_alhscfsto3gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.12 0.12
  NAO:                        0.01 0.00
  calc:                       0.03 0.03
    compute gradient:         0.01 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.02 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.08 0.09
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:48:32 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscfsto3gc2v.qci0000644001335200001440000000414710250460730023475 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
STO-3G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscfsto3gsc2v.in0000644001335200001440000000263610250460730023513 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Al     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscfsto3gsc2v.out0000644001335200001440000001720710250460730023714 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n106
  Start Time: Sun Jan  9 18:47:32 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-3gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.6345
      Minimum orthogonalization residual = 0.420528
      docc = [ 5 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    4.1692752952

                      2662 integrals
      iter     1 energy = -239.2358205773 delta = 7.21225e-01
                      2657 integrals
      iter     2 energy = -239.4917286154 delta = 1.77776e-01
                      2662 integrals
      iter     3 energy = -239.4957148813 delta = 2.36302e-02
                      2662 integrals
      iter     4 energy = -239.4957563010 delta = 2.34027e-03
                      2653 integrals
      iter     5 energy = -239.4957570653 delta = 2.54080e-04
                      2662 integrals
      iter     6 energy = -239.4957568385 delta = 2.26459e-05

      HOMO is     5  A1 =  -0.133109
      LUMO is     2  B1 =   0.366404

      total scf energy = -239.4957568385

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):             8     1     3     3
        Maximum orthogonalization residual = 1.67784
        Minimum orthogonalization residual = 0.370254
        The number of electrons in the projected density = 14

  docc = [ 5 0 1 1 ]
  nbasis = 15

  Molecular formula HAl

  MPQC options:
    matrixkit     = 
    filename      = basis2_alhscfsto3gsc2v
    restart_file  = basis2_alhscfsto3gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 107367 bytes
  integral cache = 31890713 bytes
  nuclear repulsion energy =    4.1692752952

                  9067 integrals
  iter     1 energy = -239.4957568385 delta = 4.96861e-01
                 11237 integrals
  iter     2 energy = -239.5113652238 delta = 1.47996e-02
                 11166 integrals
  iter     3 energy = -239.5121237619 delta = 4.41127e-03
                 11237 integrals
  iter     4 energy = -239.5121335659 delta = 6.82516e-04
                 10782 integrals
  iter     5 energy = -239.5121335291 delta = 7.63211e-05
                 11237 integrals
  iter     6 energy = -239.5121336557 delta = 4.62255e-06
                 11237 integrals
  iter     7 energy = -239.5121336557 delta = 4.44208e-07
                 11058 integrals
  iter     8 energy = -239.5121336556 delta = 6.55996e-08

  HOMO is     5  A1 =  -0.142181
  LUMO is     2  B1 =   0.370857

  total scf energy = -239.5121336556

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Al   0.0000000000   0.0000000000  -0.0330762083
       2   H   0.0000000000   0.0000000000   0.0330762083
Value of the MolecularEnergy: -239.5121336556


  Gradient of the MolecularEnergy:
      1    0.0330762083

  Function Parameters:
    value_accuracy    = 3.942210e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.942210e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HAl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Al [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6500000000]
      }
    )
    Atomic Masses:
       26.98154    1.00783

    Bonds:
      STRE       s1     1.65000    1    2         Al-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 15
    nshell = 5
    nprim  = 13
    name = "STO-3G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Al    0.618947  5.889243  6.475058  0.016752
      2    H   -0.618947  1.618947

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 0 1 1 ]

  The following keywords in "basis2_alhscfsto3gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.16 0.18
  NAO:                        0.01 0.01
  calc:                       0.07 0.07
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.02 0.02
        contribution:         0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        setup:                0.02 0.01
    vector:                   0.05 0.05
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.04 0.03
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.03 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.08 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:47:32 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscfsto3gsc2v.qci0000644001335200001440000000415010250460730023652 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
STO-3G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscfsto6gc2v.in0000644001335200001440000000263510250460730023332 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Al     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-6G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscfsto6gc2v.out0000644001335200001440000001702610250460730023533 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n93
  Start Time: Sun Jan  9 18:47:40 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-6g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.6345
      Minimum orthogonalization residual = 0.420528
      docc = [ 5 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    4.1692752952

                      2662 integrals
      iter     1 energy = -239.2358205773 delta = 7.21225e-01
                      2657 integrals
      iter     2 energy = -239.4917286154 delta = 1.77776e-01
                      2662 integrals
      iter     3 energy = -239.4957148813 delta = 2.36302e-02
                      2662 integrals
      iter     4 energy = -239.4957563010 delta = 2.34027e-03
                      2653 integrals
      iter     5 energy = -239.4957570653 delta = 2.54080e-04
                      2662 integrals
      iter     6 energy = -239.4957568385 delta = 2.26459e-05

      HOMO is     5  A1 =  -0.133109
      LUMO is     2  B1 =   0.366404

      total scf energy = -239.4957568385

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):             6     0     2     2
        Maximum orthogonalization residual = 1.63502
        Minimum orthogonalization residual = 0.421177
        The number of electrons in the projected density = 13.9949

  docc = [ 5 0 1 1 ]
  nbasis = 10

  Molecular formula HAl

  MPQC options:
    matrixkit     = 
    filename      = basis2_alhscfsto6gc2v
    restart_file  = basis2_alhscfsto6gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 40130 bytes
  integral cache = 31958990 bytes
  nuclear repulsion energy =    4.1692752952

                  2662 integrals
  iter     1 energy = -241.4567012394 delta = 7.35871e-01
                  2662 integrals
  iter     2 energy = -241.4569495305 delta = 2.46403e-03
                  2657 integrals
  iter     3 energy = -241.4569516668 delta = 4.19933e-04
                  2662 integrals
  iter     4 energy = -241.4569519277 delta = 9.57360e-05
                  2657 integrals
  iter     5 energy = -241.4569519219 delta = 1.14424e-05
                  2662 integrals
  iter     6 energy = -241.4569519284 delta = 4.56864e-07
                  2662 integrals
  iter     7 energy = -241.4569519284 delta = 1.56541e-08

  HOMO is     5  A1 =  -0.131784
  LUMO is     2  B2 =   0.368730

  total scf energy = -241.4569519284

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Al   0.0000000000   0.0000000000  -0.0333001111
       2   H   0.0000000000   0.0000000000   0.0333001111
Value of the MolecularEnergy: -241.4569519284


  Gradient of the MolecularEnergy:
      1    0.0333001111

  Function Parameters:
    value_accuracy    = 2.926121e-10 (1.000000e-08) (computed)
    gradient_accuracy = 2.926121e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HAl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Al [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6500000000]
      }
    )
    Atomic Masses:
       26.98154    1.00783

    Bonds:
      STRE       s1     1.65000    1    2         Al-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 10
    nshell = 4
    nprim  = 24
    name = "STO-6G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Al    0.604800  5.890412  6.504788
      2    H   -0.604800  1.604800

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 0 1 1 ]

  The following keywords in "basis2_alhscfsto6gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.44 0.44
  NAO:                        0.00 0.00
  calc:                       0.34 0.34
    compute gradient:         0.15 0.15
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.15 0.15
        contribution:         0.05 0.04
          start thread:       0.05 0.04
          stop thread:        0.00 0.00
        setup:                0.10 0.10
    vector:                   0.19 0.18
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.16 0.16
        accum:                0.00 0.00
        ao_gmat:              0.13 0.15
          start thread:       0.13 0.15
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.02 0.01
  input:                      0.10 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:47:41 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_alhscfsto6gc2v.qci0000644001335200001440000000414710250460730023500 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
STO-6G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscf321gd2h.in0000644001335200001440000000252410250460730022562 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ar     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscf321gd2h.out0000644001335200001440000001436010250460730022764 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n124
  Start Time: Sun Jan  9 18:37:25 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/3-21g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     2     2
      Maximum orthogonalization residual = 1.42798
      Minimum orthogonalization residual = 0.585393
      docc = [ 3 0 0 0 0 2 2 2 ]
      nbasis = 9

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31986882 bytes
      nuclear repulsion energy =    0.0000000000

                      2025 integrals
      iter     1 energy = -521.2228808490 delta = 9.96897e-01
                      2025 integrals
      iter     2 energy = -521.2228808490 delta = 3.54601e-16

      HOMO is     2 B2u =  -0.495941

      total scf energy = -521.2228808490

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):             4     0     0     0     0     3     3     3
        Maximum orthogonalization residual = 2.08897
        Minimum orthogonalization residual = 0.147348
        The number of electrons in the projected density = 17.9179

  docc = [ 3 0 0 0 0 2 2 2 ]
  nbasis = 13

  Molecular formula Ar

  MPQC options:
    matrixkit     = 
    filename      = basis2_arscf321gd2h
    restart_file  = basis2_arscf321gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 12410 bytes
  integral cache = 31986134 bytes
  nuclear repulsion energy =    0.0000000000

                  6733 integrals
  iter     1 energy = -524.1518646622 delta = 6.01708e-01
                  6733 integrals
  iter     2 energy = -524.3351112540 delta = 1.04375e-01
                  6733 integrals
  iter     3 energy = -524.3426474853 delta = 2.63857e-02
                  6733 integrals
  iter     4 energy = -524.3429534928 delta = 5.12474e-03
                  6733 integrals
  iter     5 energy = -524.3429624620 delta = 9.77740e-04
                  6733 integrals
  iter     6 energy = -524.3429624628 delta = 9.80845e-06
                  6733 integrals
  iter     7 energy = -524.3429624628 delta = 1.85235e-07

  HOMO is     2 B1u =  -0.588660
  LUMO is     4  Ag =   0.733864

  total scf energy = -524.3429624628

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ar   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -524.3429624628


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 9.789816e-10 (1.000000e-08) (computed)
    gradient_accuracy = 9.789816e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ar
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ar [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       39.96238

  GaussianBasisSet:
    nbasis = 13
    nshell = 4
    nprim  = 9
    name = "3-21G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Ar    0.000000  6.000000  12.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 3 0 0 0 0 2 2 2 ]

  The following keywords in "basis2_arscf321gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.16 0.15
  NAO:                        0.01 0.01
  calc:                       0.06 0.06
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.05 0.05
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.04 0.03
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01
  input:                      0.09 0.09
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:37:26 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscf321gd2h.qci0000644001335200001440000000410310250460730022723 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Ar 0 0 0

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
3-21G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscf321gsd2h.in0000644001335200001440000000252510250460730022746 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ar     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscf321gsd2h.out0000644001335200001440000001454710250460730023156 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n126
  Start Time: Sun Jan  9 18:37:36 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/3-21gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     2     2
      Maximum orthogonalization residual = 1.42798
      Minimum orthogonalization residual = 0.585393
      docc = [ 3 0 0 0 0 2 2 2 ]
      nbasis = 9

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31986882 bytes
      nuclear repulsion energy =    0.0000000000

                      2025 integrals
      iter     1 energy = -521.2228808490 delta = 9.96897e-01
                      2025 integrals
      iter     2 energy = -521.2228808490 delta = 3.54601e-16

      HOMO is     2 B2u =  -0.495941

      total scf energy = -521.2228808490

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):             7     1     1     1     0     3     3     3
        Maximum orthogonalization residual = 3.48692
        Minimum orthogonalization residual = 0.0274539
        The number of electrons in the projected density = 17.9276

  docc = [ 3 0 0 0 0 2 2 2 ]
  nbasis = 19

  Molecular formula Ar

  MPQC options:
    matrixkit     = 
    filename      = basis2_arscf321gsd2h
    restart_file  = basis2_arscf321gsd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 103503 bytes
  integral cache = 31893457 bytes
  nuclear repulsion energy =    0.0000000000

                 27187 integrals
  iter     1 energy = -524.1965831193 delta = 4.03751e-01
                 27187 integrals
  iter     2 energy = -524.4396968103 delta = 8.32080e-02
                 27151 integrals
  iter     3 energy = -524.4472163519 delta = 2.18031e-02
                 27187 integrals
  iter     4 energy = -524.4475736708 delta = 3.66784e-03
                 27151 integrals
  iter     5 energy = -524.4475893281 delta = 8.94854e-04
                 27187 integrals
  iter     6 energy = -524.4475893580 delta = 3.39787e-05
                 27187 integrals
  iter     7 energy = -524.4475893582 delta = 2.67473e-06
                 27187 integrals
  iter     8 energy = -524.4475893582 delta = 5.24690e-08

  HOMO is     2 B1u =  -0.588701
  LUMO is     4  Ag =   0.692675

  total scf energy = -524.4475893582

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ar   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -524.4475893582


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 2.302477e-10 (1.000000e-08) (computed)
    gradient_accuracy = 2.302477e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ar
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ar [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       39.96238

  GaussianBasisSet:
    nbasis = 19
    nshell = 5
    nprim  = 10
    name = "3-21G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Ar    0.000000  6.000000  12.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 3 0 0 0 0 2 2 2 ]

  The following keywords in "basis2_arscf321gsd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.19 0.20
  NAO:                        0.01 0.01
  calc:                       0.10 0.09
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.01 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.01
    vector:                   0.08 0.08
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.00 0.01
      fock:                   0.07 0.06
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.04 0.02
        sum:                  0.00 0.00
        symm:                 0.03 0.02
  input:                      0.08 0.10
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:37:36 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscf321gsd2h.qci0000644001335200001440000000410410250460730023107 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Ar 0 0 0

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
3-21G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscf321ppgd2h.in0000644001335200001440000000252610250460731023125 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ar     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21++G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscf321ppgd2h.out0000644001335200001440000001466110250460731023331 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n113
  Start Time: Sun Jan  9 18:48:37 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/3-21PPg.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     2     2
      Maximum orthogonalization residual = 1.42798
      Minimum orthogonalization residual = 0.585393
      docc = [ 3 0 0 0 0 2 2 2 ]
      nbasis = 9

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31986882 bytes
      nuclear repulsion energy =    0.0000000000

                      2025 integrals
      iter     1 energy = -521.2228808490 delta = 9.96897e-01
                      2025 integrals
      iter     2 energy = -521.2228808490 delta = 3.54601e-16

      HOMO is     2 B2u =  -0.495941

      total scf energy = -521.2228808490

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):             5     0     0     0     0     4     4     4
        Maximum orthogonalization residual = 2.54412
        Minimum orthogonalization residual = 0.0630632
        The number of electrons in the projected density = 17.936

  docc = [ 3 0 0 0 0 2 2 2 ]
  nbasis = 17

  Molecular formula Ar

  MPQC options:
    matrixkit     = 
    filename      = basis2_arscf321ppgd2h
    restart_file  = basis2_arscf321ppgd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 13487 bytes
  integral cache = 31984065 bytes
  nuclear repulsion energy =    0.0000000000

                 16977 integrals
  iter     1 energy = -524.1607927123 delta = 4.67095e-01
                 16977 integrals
  iter     2 energy = -524.3457265930 delta = 7.54242e-02
                 16977 integrals
  iter     3 energy = -524.3525938612 delta = 2.26024e-02
                 16977 integrals
  iter     4 energy = -524.3530091899 delta = 3.96247e-03
                 16977 integrals
  iter     5 energy = -524.3530258421 delta = 1.10245e-03
                 16977 integrals
  iter     6 energy = -524.3530258669 delta = 2.65574e-05
                 16977 integrals
  iter     7 energy = -524.3530258681 delta = 9.08575e-06
                 16977 integrals
  iter     8 energy = -524.3530258681 delta = 2.41992e-07
                 16977 integrals
  iter     9 energy = -524.3530258681 delta = 1.49499e-08

  HOMO is     2 B2u =  -0.592285
  LUMO is     4  Ag =   0.128968

  total scf energy = -524.3530258681

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ar   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -524.3530258681


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 7.652204e-10 (1.000000e-08) (computed)
    gradient_accuracy = 7.652204e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ar
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ar [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       39.96238

  GaussianBasisSet:
    nbasis = 17
    nshell = 5
    nprim  = 10
    name = "3-21++G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Ar    0.000000  6.000000  12.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 3 0 0 0 0 2 2 2 ]

  The following keywords in "basis2_arscf321ppgd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.17 0.18
  NAO:                        0.01 0.01
  calc:                       0.09 0.08
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.08 0.07
      density:                0.01 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.01
      fock:                   0.04 0.05
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.07 0.08
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:37 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscf321ppgd2h.qci0000644001335200001440000000410510250460731023266 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Ar 0 0 0

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
3-21++G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscf321ppgsd2h.in0000644001335200001440000000252710250460731023311 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ar     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21++G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscf321ppgsd2h.out0000644001335200001440000001466610250460731023521 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n114
  Start Time: Sun Jan  9 18:47:35 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/3-21PPgS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     2     2
      Maximum orthogonalization residual = 1.42798
      Minimum orthogonalization residual = 0.585393
      docc = [ 3 0 0 0 0 2 2 2 ]
      nbasis = 9

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31986882 bytes
      nuclear repulsion energy =    0.0000000000

                      2025 integrals
      iter     1 energy = -521.2228808490 delta = 9.96897e-01
                      2025 integrals
      iter     2 energy = -521.2228808490 delta = 3.54601e-16

      HOMO is     2 B2u =  -0.495941

      total scf energy = -521.2228808490

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):             5     0     0     0     0     4     4     4
        Maximum orthogonalization residual = 2.54412
        Minimum orthogonalization residual = 0.0630632
        The number of electrons in the projected density = 17.936

  docc = [ 3 0 0 0 0 2 2 2 ]
  nbasis = 17

  Molecular formula Ar

  MPQC options:
    matrixkit     = 
    filename      = basis2_arscf321ppgsd2h
    restart_file  = basis2_arscf321ppgsd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 13487 bytes
  integral cache = 31984065 bytes
  nuclear repulsion energy =    0.0000000000

                 16977 integrals
  iter     1 energy = -524.1607927123 delta = 4.67095e-01
                 16977 integrals
  iter     2 energy = -524.3457265930 delta = 7.54242e-02
                 16977 integrals
  iter     3 energy = -524.3525938612 delta = 2.26024e-02
                 16977 integrals
  iter     4 energy = -524.3530091899 delta = 3.96247e-03
                 16977 integrals
  iter     5 energy = -524.3530258421 delta = 1.10245e-03
                 16977 integrals
  iter     6 energy = -524.3530258669 delta = 2.65574e-05
                 16977 integrals
  iter     7 energy = -524.3530258681 delta = 9.08575e-06
                 16977 integrals
  iter     8 energy = -524.3530258681 delta = 2.41992e-07
                 16977 integrals
  iter     9 energy = -524.3530258681 delta = 1.49499e-08

  HOMO is     2 B2u =  -0.592285
  LUMO is     4  Ag =   0.128968

  total scf energy = -524.3530258681

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ar   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -524.3530258681


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 7.652204e-10 (1.000000e-08) (computed)
    gradient_accuracy = 7.652204e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ar
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ar [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       39.96238

  GaussianBasisSet:
    nbasis = 17
    nshell = 5
    nprim  = 10
    name = "3-21++G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Ar    0.000000  6.000000  12.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 3 0 0 0 0 2 2 2 ]

  The following keywords in "basis2_arscf321ppgsd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.17 0.18
  NAO:                        0.01 0.01
  calc:                       0.08 0.08
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.01
    vector:                   0.07 0.07
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.01
      fock:                   0.05 0.05
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.08 0.08
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:35 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscf321ppgsd2h.qci0000644001335200001440000000410610250460731023452 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Ar 0 0 0

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
3-21++G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscf6311gd2h.in0000644001335200001440000000252510250460731022651 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ar     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscf6311gd2h.out0000644001335200001440000001465610250460731023062 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n121
  Start Time: Sun Jan  9 18:37:27 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/6-311g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     2     2
      Maximum orthogonalization residual = 1.42798
      Minimum orthogonalization residual = 0.585393
      docc = [ 3 0 0 0 0 2 2 2 ]
      nbasis = 9

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31986882 bytes
      nuclear repulsion energy =    0.0000000000

                      2025 integrals
      iter     1 energy = -521.2228808490 delta = 9.96897e-01
                      2025 integrals
      iter     2 energy = -521.2228808490 delta = 3.54601e-16

      HOMO is     2 B2u =  -0.495941

      total scf energy = -521.2228808490

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):             6     0     0     0     0     5     5     5
        Maximum orthogonalization residual = 2.96638
        Minimum orthogonalization residual = 0.0365641
        The number of electrons in the projected density = 17.9797

  docc = [ 3 0 0 0 0 2 2 2 ]
  nbasis = 21

  Molecular formula Ar

  MPQC options:
    matrixkit     = 
    filename      = basis2_arscf6311gd2h
    restart_file  = basis2_arscf6311gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 34578 bytes
  integral cache = 31961726 bytes
  nuclear repulsion energy =    0.0000000000

                 30675 integrals
  iter     1 energy = -526.2142262982 delta = 3.30120e-01
                 30993 integrals
  iter     2 energy = -526.7999358113 delta = 6.29298e-02
                 30714 integrals
  iter     3 energy = -526.8063848118 delta = 1.46411e-02
                 31011 integrals
  iter     4 energy = -526.8066148796 delta = 2.54609e-03
                 30675 integrals
  iter     5 energy = -526.8066260888 delta = 8.14915e-04
                 31011 integrals
  iter     6 energy = -526.8066262271 delta = 2.91009e-05
                 30648 integrals
  iter     7 energy = -526.8066262308 delta = 1.15239e-05
                 31011 integrals
  iter     8 energy = -526.8066262303 delta = 4.32879e-07
                 30006 integrals
  iter     9 energy = -526.8066262303 delta = 4.64493e-08

  HOMO is     2 B1u =  -0.590124
  LUMO is     3 B3u =   0.498824

  total scf energy = -526.8066262303

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ar   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -526.8066262303


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 9.222798e-10 (1.000000e-08) (computed)
    gradient_accuracy = 9.222798e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ar
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ar [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       39.96238

  GaussianBasisSet:
    nbasis = 21
    nshell = 11
    nprim  = 23
    name = "6-311G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Ar   -0.000000  6.000000  12.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 3 0 0 0 0 2 2 2 ]

  The following keywords in "basis2_arscf6311gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.25 0.27
  NAO:                        0.02 0.02
  calc:                       0.15 0.16
    compute gradient:         0.02 0.03
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.02 0.02
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.02 0.02
    vector:                   0.13 0.13
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.12 0.11
        accum:                0.00 0.00
        ao_gmat:              0.05 0.05
          start thread:       0.05 0.05
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.02 0.03
        sum:                  0.00 0.00
        symm:                 0.04 0.03
  input:                      0.08 0.10
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:37:27 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscf6311gd2h.qci0000644001335200001440000000410410250460731023012 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Ar 0 0 0

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-311G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscf6311gsd2h.in0000644001335200001440000000252610250460731023035 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ar     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscf6311gsd2h.out0000644001335200001440000001471010250460731023234 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n104
  Start Time: Sun Jan  9 18:47:57 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/6-311gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     2     2
      Maximum orthogonalization residual = 1.42798
      Minimum orthogonalization residual = 0.585393
      docc = [ 3 0 0 0 0 2 2 2 ]
      nbasis = 9

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31986882 bytes
      nuclear repulsion energy =    0.0000000000

                      2025 integrals
      iter     1 energy = -521.2228808490 delta = 9.96897e-01
                      2025 integrals
      iter     2 energy = -521.2228808490 delta = 3.54601e-16

      HOMO is     2 B2u =  -0.495941

      total scf energy = -521.2228808490

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):             8     1     1     1     0     5     5     5
        Maximum orthogonalization residual = 2.96638
        Minimum orthogonalization residual = 0.0365641
        The number of electrons in the projected density = 17.9797

  docc = [ 3 0 0 0 0 2 2 2 ]
  nbasis = 26

  Molecular formula Ar

  MPQC options:
    matrixkit     = 
    filename      = basis2_arscf6311gsd2h
    restart_file  = basis2_arscf6311gsd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 112966 bytes
  integral cache = 31881418 bytes
  nuclear repulsion energy =    0.0000000000

                 63070 integrals
  iter     1 energy = -526.2142262982 delta = 2.67808e-01
                 64577 integrals
  iter     2 energy = -526.7999363627 delta = 5.10515e-02
                 63251 integrals
  iter     3 energy = -526.8063858039 delta = 1.18776e-02
                 64616 integrals
  iter     4 energy = -526.8066148783 delta = 2.06546e-03
                 62560 integrals
  iter     5 energy = -526.8066260891 delta = 6.60985e-04
                 64641 integrals
  iter     6 energy = -526.8066262271 delta = 2.35835e-05
                 62980 integrals
  iter     7 energy = -526.8066262305 delta = 9.35816e-06
                 64641 integrals
  iter     8 energy = -526.8066262303 delta = 3.53270e-07
                 61409 integrals
  iter     9 energy = -526.8066262303 delta = 3.80306e-08

  HOMO is     2 B1u =  -0.590124
  LUMO is     3 B3u =   0.498824

  total scf energy = -526.8066262303

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ar   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -526.8066262303


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 7.790611e-10 (1.000000e-08) (computed)
    gradient_accuracy = 7.790611e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ar
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ar [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       39.96238

  GaussianBasisSet:
    nbasis = 26
    nshell = 12
    nprim  = 24
    name = "6-311G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Ar   -0.000000  6.000000  12.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 3 0 0 0 0 2 2 2 ]

  The following keywords in "basis2_arscf6311gsd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.33 0.37
  NAO:                        0.02 0.02
  calc:                       0.23 0.23
    compute gradient:         0.04 0.04
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.03 0.03
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.03 0.02
    vector:                   0.19 0.19
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.00 0.01
      fock:                   0.17 0.16
        accum:                0.00 0.00
        ao_gmat:              0.07 0.07
          start thread:       0.07 0.07
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.04 0.04
        sum:                  0.00 0.00
        symm:                 0.05 0.04
  input:                      0.08 0.13
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:58 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscf6311gsd2h.qci0000644001335200001440000000410510250460731023176 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Ar 0 0 0

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-311G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscf6311gssd2h.in0000644001335200001440000000252710250460731023221 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ar     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscf6311gssd2h.out0000644001335200001440000001471410250460731023423 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n98
  Start Time: Sun Jan  9 18:48:16 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/6-311gSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     2     2
      Maximum orthogonalization residual = 1.42798
      Minimum orthogonalization residual = 0.585393
      docc = [ 3 0 0 0 0 2 2 2 ]
      nbasis = 9

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31986882 bytes
      nuclear repulsion energy =    0.0000000000

                      2025 integrals
      iter     1 energy = -521.2228808490 delta = 9.96897e-01
                      2025 integrals
      iter     2 energy = -521.2228808490 delta = 3.54601e-16

      HOMO is     2 B2u =  -0.495941

      total scf energy = -521.2228808490

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):             8     1     1     1     0     5     5     5
        Maximum orthogonalization residual = 2.96638
        Minimum orthogonalization residual = 0.0365641
        The number of electrons in the projected density = 17.9797

  docc = [ 3 0 0 0 0 2 2 2 ]
  nbasis = 26

  Molecular formula Ar

  MPQC options:
    matrixkit     = 
    filename      = basis2_arscf6311gssd2h
    restart_file  = basis2_arscf6311gssd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 112966 bytes
  integral cache = 31881418 bytes
  nuclear repulsion energy =    0.0000000000

                 63070 integrals
  iter     1 energy = -526.2142262982 delta = 2.67808e-01
                 64577 integrals
  iter     2 energy = -526.7999363627 delta = 5.10515e-02
                 63251 integrals
  iter     3 energy = -526.8063858039 delta = 1.18776e-02
                 64616 integrals
  iter     4 energy = -526.8066148783 delta = 2.06546e-03
                 62560 integrals
  iter     5 energy = -526.8066260891 delta = 6.60985e-04
                 64641 integrals
  iter     6 energy = -526.8066262271 delta = 2.35835e-05
                 62980 integrals
  iter     7 energy = -526.8066262305 delta = 9.35816e-06
                 64641 integrals
  iter     8 energy = -526.8066262303 delta = 3.53270e-07
                 61409 integrals
  iter     9 energy = -526.8066262303 delta = 3.80306e-08

  HOMO is     2 B1u =  -0.590124
  LUMO is     3 B3u =   0.498824

  total scf energy = -526.8066262303

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ar   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -526.8066262303


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 7.790611e-10 (1.000000e-08) (computed)
    gradient_accuracy = 7.790611e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ar
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ar [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       39.96238

  GaussianBasisSet:
    nbasis = 26
    nshell = 12
    nprim  = 24
    name = "6-311G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Ar   -0.000000  6.000000  12.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 3 0 0 0 0 2 2 2 ]

  The following keywords in "basis2_arscf6311gssd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.34 0.36
  NAO:                        0.02 0.02
  calc:                       0.23 0.23
    compute gradient:         0.04 0.04
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.03 0.03
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.03 0.02
    vector:                   0.19 0.19
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.03 0.01
      fock:                   0.15 0.16
        accum:                0.00 0.00
        ao_gmat:              0.07 0.08
          start thread:       0.07 0.07
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.05 0.04
        sum:                  0.00 0.00
        symm:                 0.03 0.04
  input:                      0.09 0.11
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:16 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscf6311gssd2h.qci0000644001335200001440000000410610250460731023362 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Ar 0 0 0

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-311G**
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscf631gd2h.in0000644001335200001440000000252410250460731022567 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ar     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscf631gd2h.out0000644001335200001440000001436010250460731022771 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n106
  Start Time: Sun Jan  9 18:47:34 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/6-31g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     2     2
      Maximum orthogonalization residual = 1.42798
      Minimum orthogonalization residual = 0.585393
      docc = [ 3 0 0 0 0 2 2 2 ]
      nbasis = 9

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31986882 bytes
      nuclear repulsion energy =    0.0000000000

                      2025 integrals
      iter     1 energy = -521.2228808490 delta = 9.96897e-01
                      2025 integrals
      iter     2 energy = -521.2228808490 delta = 3.54601e-16

      HOMO is     2 B2u =  -0.495941

      total scf energy = -521.2228808490

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):             4     0     0     0     0     3     3     3
        Maximum orthogonalization residual = 2.0276
        Minimum orthogonalization residual = 0.167325
        The number of electrons in the projected density = 17.9352

  docc = [ 3 0 0 0 0 2 2 2 ]
  nbasis = 13

  Molecular formula Ar

  MPQC options:
    matrixkit     = 
    filename      = basis2_arscf631gd2h
    restart_file  = basis2_arscf631gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 22210 bytes
  integral cache = 31976334 bytes
  nuclear repulsion energy =    0.0000000000

                  6733 integrals
  iter     1 energy = -526.6063677590 delta = 6.29980e-01
                  6733 integrals
  iter     2 energy = -526.7662485095 delta = 1.06524e-01
                  6733 integrals
  iter     3 energy = -526.7718975069 delta = 2.25105e-02
                  6733 integrals
  iter     4 energy = -526.7721450519 delta = 4.90090e-03
                  6733 integrals
  iter     5 energy = -526.7721510914 delta = 7.85465e-04
                  6733 integrals
  iter     6 energy = -526.7721510920 delta = 8.19829e-06
                  6733 integrals
  iter     7 energy = -526.7721510920 delta = 1.36461e-07

  HOMO is     2 B3u =  -0.588918
  LUMO is     4  Ag =   0.626662

  total scf energy = -526.7721510920

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ar   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -526.7721510920


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 3.598627e-10 (1.000000e-08) (computed)
    gradient_accuracy = 3.598627e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ar
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ar [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       39.96238

  GaussianBasisSet:
    nbasis = 13
    nshell = 4
    nprim  = 16
    name = "6-31G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Ar    0.000000  6.000000  12.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 3 0 0 0 0 2 2 2 ]

  The following keywords in "basis2_arscf631gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.23 0.25
  NAO:                        0.01 0.01
  calc:                       0.15 0.15
    compute gradient:         0.05 0.05
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.04 0.04
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.04 0.04
    vector:                   0.10 0.10
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.08 0.08
        accum:                0.00 0.00
        ao_gmat:              0.06 0.05
          start thread:       0.06 0.05
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.07 0.10
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:34 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscf631gd2h.qci0000644001335200001440000000410310250460731022730 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Ar 0 0 0

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscf631gsd2h.in0000644001335200001440000000252510250460731022753 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ar     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscf631gsd2h.out0000644001335200001440000001454710250460731023163 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n110
  Start Time: Sun Jan  9 18:48:35 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     2     2
      Maximum orthogonalization residual = 1.42798
      Minimum orthogonalization residual = 0.585393
      docc = [ 3 0 0 0 0 2 2 2 ]
      nbasis = 9

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31986882 bytes
      nuclear repulsion energy =    0.0000000000

                      2025 integrals
      iter     1 energy = -521.2228808490 delta = 9.96897e-01
                      2025 integrals
      iter     2 energy = -521.2228808490 delta = 3.54601e-16

      HOMO is     2 B2u =  -0.495941

      total scf energy = -521.2228808490

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):             7     1     1     1     0     3     3     3
        Maximum orthogonalization residual = 3.49602
        Minimum orthogonalization residual = 0.0255464
        The number of electrons in the projected density = 17.9436

  docc = [ 3 0 0 0 0 2 2 2 ]
  nbasis = 19

  Molecular formula Ar

  MPQC options:
    matrixkit     = 
    filename      = basis2_arscf631gsd2h
    restart_file  = basis2_arscf631gsd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 114087 bytes
  integral cache = 31882873 bytes
  nuclear repulsion energy =    0.0000000000

                 27187 integrals
  iter     1 energy = -526.5380417777 delta = 4.33044e-01
                 27187 integrals
  iter     2 energy = -526.7671154552 delta = 8.52083e-02
                 27151 integrals
  iter     3 energy = -526.7734373178 delta = 2.21611e-02
                 27187 integrals
  iter     4 energy = -526.7737318414 delta = 3.92976e-03
                 27151 integrals
  iter     5 energy = -526.7737448838 delta = 9.30351e-04
                 27187 integrals
  iter     6 energy = -526.7737449208 delta = 3.76699e-05
                 27187 integrals
  iter     7 energy = -526.7737449209 delta = 3.16177e-06
                 27187 integrals
  iter     8 energy = -526.7737449209 delta = 6.00032e-08

  HOMO is     2 B1u =  -0.588938
  LUMO is     4  Ag =   0.602489

  total scf energy = -526.7737449209

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ar   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -526.7737449209


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 1.609843e-10 (1.000000e-08) (computed)
    gradient_accuracy = 1.609843e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ar
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ar [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       39.96238

  GaussianBasisSet:
    nbasis = 19
    nshell = 5
    nprim  = 17
    name = "6-31G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Ar    0.000000  6.000000  12.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 3 0 0 0 0 2 2 2 ]

  The following keywords in "basis2_arscf631gsd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.30 0.32
  NAO:                        0.01 0.01
  calc:                       0.21 0.21
    compute gradient:         0.06 0.06
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.05 0.05
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.05 0.05
    vector:                   0.15 0.15
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.12 0.12
        accum:                0.00 0.00
        ao_gmat:              0.07 0.08
          start thread:       0.07 0.07
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.02
        sum:                  0.00 0.00
        symm:                 0.03 0.02
  input:                      0.08 0.10
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:35 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscf631gsd2h.qci0000644001335200001440000000410410250460731023114 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Ar 0 0 0

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscf631gssd2h.in0000644001335200001440000000252610250460731023137 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ar     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscf631gssd2h.out0000644001335200001440000001455410250460731023344 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n124
  Start Time: Sun Jan  9 18:37:28 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/6-31gSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     2     2
      Maximum orthogonalization residual = 1.42798
      Minimum orthogonalization residual = 0.585393
      docc = [ 3 0 0 0 0 2 2 2 ]
      nbasis = 9

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31986882 bytes
      nuclear repulsion energy =    0.0000000000

                      2025 integrals
      iter     1 energy = -521.2228808490 delta = 9.96897e-01
                      2025 integrals
      iter     2 energy = -521.2228808490 delta = 3.54601e-16

      HOMO is     2 B2u =  -0.495941

      total scf energy = -521.2228808490

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):             7     1     1     1     0     3     3     3
        Maximum orthogonalization residual = 3.49602
        Minimum orthogonalization residual = 0.0255464
        The number of electrons in the projected density = 17.9436

  docc = [ 3 0 0 0 0 2 2 2 ]
  nbasis = 19

  Molecular formula Ar

  MPQC options:
    matrixkit     = 
    filename      = basis2_arscf631gssd2h
    restart_file  = basis2_arscf631gssd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 114087 bytes
  integral cache = 31882873 bytes
  nuclear repulsion energy =    0.0000000000

                 27187 integrals
  iter     1 energy = -526.5380417777 delta = 4.33044e-01
                 27187 integrals
  iter     2 energy = -526.7671154552 delta = 8.52083e-02
                 27151 integrals
  iter     3 energy = -526.7734373178 delta = 2.21611e-02
                 27187 integrals
  iter     4 energy = -526.7737318414 delta = 3.92976e-03
                 27151 integrals
  iter     5 energy = -526.7737448838 delta = 9.30351e-04
                 27187 integrals
  iter     6 energy = -526.7737449208 delta = 3.76699e-05
                 27187 integrals
  iter     7 energy = -526.7737449209 delta = 3.16177e-06
                 27187 integrals
  iter     8 energy = -526.7737449209 delta = 6.00032e-08

  HOMO is     2 B1u =  -0.588938
  LUMO is     4  Ag =   0.602489

  total scf energy = -526.7737449209

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ar   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -526.7737449209


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 1.609843e-10 (1.000000e-08) (computed)
    gradient_accuracy = 1.609843e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ar
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ar [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       39.96238

  GaussianBasisSet:
    nbasis = 19
    nshell = 5
    nprim  = 17
    name = "6-31G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Ar    0.000000  6.000000  12.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 3 0 0 0 0 2 2 2 ]

  The following keywords in "basis2_arscf631gssd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.31 0.32
  NAO:                        0.01 0.01
  calc:                       0.20 0.21
    compute gradient:         0.06 0.06
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.05 0.05
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.05 0.05
    vector:                   0.14 0.15
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.12 0.12
        accum:                0.00 0.00
        ao_gmat:              0.07 0.07
          start thread:       0.07 0.07
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.02 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.10 0.10
    vector:                   0.02 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:37:28 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscf631gssd2h.qci0000644001335200001440000000410510250460731023300 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Ar 0 0 0

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31G**
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscf631ppgd2h.in0000644001335200001440000000252610250460731023131 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ar     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscf631ppgd2h.out0000644001335200001440000001466110250460731023335 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n93
  Start Time: Sun Jan  9 18:47:43 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPg.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     2     2
      Maximum orthogonalization residual = 1.42798
      Minimum orthogonalization residual = 0.585393
      docc = [ 3 0 0 0 0 2 2 2 ]
      nbasis = 9

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31986882 bytes
      nuclear repulsion energy =    0.0000000000

                      2025 integrals
      iter     1 energy = -521.2228808490 delta = 9.96897e-01
                      2025 integrals
      iter     2 energy = -521.2228808490 delta = 3.54601e-16

      HOMO is     2 B2u =  -0.495941

      total scf energy = -521.2228808490

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):             5     0     0     0     0     4     4     4
        Maximum orthogonalization residual = 2.55844
        Minimum orthogonalization residual = 0.0589011
        The number of electrons in the projected density = 17.9502

  docc = [ 3 0 0 0 0 2 2 2 ]
  nbasis = 17

  Molecular formula Ar

  MPQC options:
    matrixkit     = 
    filename      = basis2_arscf631ppgd2h
    restart_file  = basis2_arscf631ppgd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 24071 bytes
  integral cache = 31973481 bytes
  nuclear repulsion energy =    0.0000000000

                 16977 integrals
  iter     1 energy = -526.6030348974 delta = 4.85582e-01
                 16977 integrals
  iter     2 energy = -526.7672050241 delta = 7.79503e-02
                 16977 integrals
  iter     3 energy = -526.7727977861 delta = 2.08107e-02
                 16977 integrals
  iter     4 energy = -526.7731358242 delta = 3.88375e-03
                 16977 integrals
  iter     5 energy = -526.7731471816 delta = 9.49456e-04
                 16977 integrals
  iter     6 energy = -526.7731472053 delta = 2.87288e-05
                 16977 integrals
  iter     7 energy = -526.7731472062 delta = 8.60418e-06
                 16977 integrals
  iter     8 energy = -526.7731472062 delta = 2.47661e-07
                 16977 integrals
  iter     9 energy = -526.7731472062 delta = 1.19263e-08

  HOMO is     2 B3u =  -0.591634
  LUMO is     4  Ag =   0.124557

  total scf energy = -526.7731472062

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ar   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -526.7731472062


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 5.220158e-10 (1.000000e-08) (computed)
    gradient_accuracy = 5.220158e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ar
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ar [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       39.96238

  GaussianBasisSet:
    nbasis = 17
    nshell = 5
    nprim  = 17
    name = "6-31++G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Ar    0.000000  6.000000  12.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 3 0 0 0 0 2 2 2 ]

  The following keywords in "basis2_arscf631ppgd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.29 0.29
  NAO:                        0.01 0.01
  calc:                       0.20 0.19
    compute gradient:         0.06 0.05
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.05 0.05
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.05 0.05
    vector:                   0.14 0.14
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.12 0.12
        accum:                0.00 0.00
        ao_gmat:              0.08 0.07
          start thread:       0.08 0.07
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.01 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.08 0.09
    vector:                   0.02 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:47:44 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscf631ppgd2h.qci0000644001335200001440000000410510250460731023272 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Ar 0 0 0

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31++G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscf631ppgsd2h.in0000644001335200001440000000252710250460731023315 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ar     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscf631ppgsd2h.out0000644001335200001440000001471410250460731023517 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n118
  Start Time: Sun Jan  9 18:48:25 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPgS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     2     2
      Maximum orthogonalization residual = 1.42798
      Minimum orthogonalization residual = 0.585393
      docc = [ 3 0 0 0 0 2 2 2 ]
      nbasis = 9

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31986882 bytes
      nuclear repulsion energy =    0.0000000000

                      2025 integrals
      iter     1 energy = -521.2228808490 delta = 9.96897e-01
                      2025 integrals
      iter     2 energy = -521.2228808490 delta = 3.54601e-16

      HOMO is     2 B2u =  -0.495941

      total scf energy = -521.2228808490

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):             8     1     1     1     0     4     4     4
        Maximum orthogonalization residual = 3.92746
        Minimum orthogonalization residual = 0.0251802
        The number of electrons in the projected density = 17.9561

  docc = [ 3 0 0 0 0 2 2 2 ]
  nbasis = 23

  Molecular formula Ar

  MPQC options:
    matrixkit     = 
    filename      = basis2_arscf631ppgsd2h
    restart_file  = basis2_arscf631ppgsd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 116061 bytes
  integral cache = 31879523 bytes
  nuclear repulsion energy =    0.0000000000

                 52743 integrals
  iter     1 energy = -526.5477657178 delta = 3.59338e-01
                 52743 integrals
  iter     2 energy = -526.7679397274 delta = 6.40735e-02
                 52707 integrals
  iter     3 energy = -526.7742570700 delta = 1.86351e-02
                 52743 integrals
  iter     4 energy = -526.7746428224 delta = 3.33597e-03
                 52707 integrals
  iter     5 energy = -526.7746584602 delta = 9.11521e-04
                 52743 integrals
  iter     6 energy = -526.7746585696 delta = 4.05953e-05
                 52707 integrals
  iter     7 energy = -526.7746585712 delta = 8.62398e-06
                 52743 integrals
  iter     8 energy = -526.7746585712 delta = 3.39910e-07
                 52743 integrals
  iter     9 energy = -526.7746585712 delta = 2.02503e-08

  HOMO is     2 B3u =  -0.591635
  LUMO is     4  Ag =   0.123319

  total scf energy = -526.7746585712

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ar   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -526.7746585712


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 2.292552e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.292552e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ar
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ar [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       39.96238

  GaussianBasisSet:
    nbasis = 23
    nshell = 6
    nprim  = 18
    name = "6-31++G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Ar   -0.000000  6.000000  12.000000 -0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 3 0 0 0 0 2 2 2 ]

  The following keywords in "basis2_arscf631ppgsd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.34 0.35
  NAO:                        0.01 0.01
  calc:                       0.25 0.25
    compute gradient:         0.06 0.06
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.05 0.05
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.05 0.05
    vector:                   0.19 0.18
      density:                0.01 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   0.16 0.15
        accum:                0.00 0.00
        ao_gmat:              0.10 0.09
          start thread:       0.10 0.09
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.03 0.03
        sum:                  0.00 0.00
        symm:                 0.03 0.03
  input:                      0.08 0.09
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:25 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscf631ppgsd2h.qci0000644001335200001440000000410610250460731023456 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Ar 0 0 0

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31++G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscf631ppgssd2h.in0000644001335200001440000000253010250460731023472 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ar     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscf631ppgssd2h.out0000644001335200001440000001467410250460731023707 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n126
  Start Time: Sun Jan  9 18:37:38 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPgSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     2     2
      Maximum orthogonalization residual = 1.42798
      Minimum orthogonalization residual = 0.585393
      docc = [ 3 0 0 0 0 2 2 2 ]
      nbasis = 9

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31986882 bytes
      nuclear repulsion energy =    0.0000000000

                      2025 integrals
      iter     1 energy = -521.2228808490 delta = 9.96897e-01
                      2025 integrals
      iter     2 energy = -521.2228808490 delta = 3.54601e-16

      HOMO is     2 B2u =  -0.495941

      total scf energy = -521.2228808490

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):             5     0     0     0     0     4     4     4
        Maximum orthogonalization residual = 2.55844
        Minimum orthogonalization residual = 0.0589011
        The number of electrons in the projected density = 17.9502

  docc = [ 3 0 0 0 0 2 2 2 ]
  nbasis = 17

  Molecular formula Ar

  MPQC options:
    matrixkit     = 
    filename      = basis2_arscf631ppgssd2h
    restart_file  = basis2_arscf631ppgssd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 24071 bytes
  integral cache = 31973481 bytes
  nuclear repulsion energy =    0.0000000000

                 16977 integrals
  iter     1 energy = -526.6030348974 delta = 4.85582e-01
                 16977 integrals
  iter     2 energy = -526.7672050241 delta = 7.79503e-02
                 16977 integrals
  iter     3 energy = -526.7727977861 delta = 2.08107e-02
                 16977 integrals
  iter     4 energy = -526.7731358242 delta = 3.88375e-03
                 16977 integrals
  iter     5 energy = -526.7731471816 delta = 9.49456e-04
                 16977 integrals
  iter     6 energy = -526.7731472053 delta = 2.87288e-05
                 16977 integrals
  iter     7 energy = -526.7731472062 delta = 8.60418e-06
                 16977 integrals
  iter     8 energy = -526.7731472062 delta = 2.47661e-07
                 16977 integrals
  iter     9 energy = -526.7731472062 delta = 1.19263e-08

  HOMO is     2 B3u =  -0.591634
  LUMO is     4  Ag =   0.124557

  total scf energy = -526.7731472062

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ar   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -526.7731472062


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 5.220158e-10 (1.000000e-08) (computed)
    gradient_accuracy = 5.220158e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ar
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ar [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       39.96238

  GaussianBasisSet:
    nbasis = 17
    nshell = 5
    nprim  = 17
    name = "6-31++G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Ar    0.000000  6.000000  12.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 3 0 0 0 0 2 2 2 ]

  The following keywords in "basis2_arscf631ppgssd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.29 0.29
  NAO:                        0.00 0.01
  calc:                       0.19 0.19
    compute gradient:         0.05 0.05
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.04 0.05
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.04 0.05
    vector:                   0.14 0.14
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.01
      fock:                   0.11 0.12
        accum:                0.00 0.00
        ao_gmat:              0.07 0.07
          start thread:       0.06 0.07
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.02
        sum:                  0.00 0.00
        symm:                 0.03 0.02
  input:                      0.09 0.09
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:37:39 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscf631ppgssd2h.qci0000644001335200001440000000410710250460731023642 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Ar 0 0 0

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31++G**
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscfaugccpv5zd2h.in0000644001335200001440000000253210250460731024015 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ar     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pV5Z"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscfaugccpv5zd2h.out0000644001335200001440000001515610250460731024224 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n94
  Start Time: Sun Jan  9 18:47:44 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pv5z.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     2     2
      Maximum orthogonalization residual = 1.42798
      Minimum orthogonalization residual = 0.585393
      docc = [ 3 0 0 0 0 2 2 2 ]
      nbasis = 9

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31986882 bytes
      nuclear repulsion energy =    0.0000000000

                      2025 integrals
      iter     1 energy = -521.2228808490 delta = 9.96897e-01
                      2025 integrals
      iter     2 energy = -521.2228808490 delta = 3.54601e-16

      HOMO is     2 B2u =  -0.495941

      total scf energy = -521.2228808490

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            27    11    11    11     8    21    21    21
        Maximum orthogonalization residual = 4.40263
        Minimum orthogonalization residual = 4.60185e-05
        The number of electrons in the projected density = 17.9949

  docc = [ 3 0 0 0 0 2 2 2 ]
  nbasis = 131

  Molecular formula Ar

  MPQC options:
    matrixkit     = 
    filename      = basis2_arscfaugccpv5zd2h
    restart_file  = basis2_arscfaugccpv5zd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 14558431 bytes
  integral cache = 17303233 bytes
  nuclear repulsion energy =    0.0000000000

               5815598 integrals
  iter     1 energy = -525.7411017623 delta = 1.11703e+00
               5818865 integrals
  iter     2 energy = -526.8082089475 delta = 1.10054e+00
               5818865 integrals
  iter     3 energy = -526.8170082479 delta = 2.94455e-03
               5843354 integrals
  iter     4 energy = -526.8173209160 delta = 1.15654e-03
               5843354 integrals
  iter     5 energy = -526.8173458398 delta = 1.17746e-04
               5843354 integrals
  iter     6 energy = -526.8173472853 delta = 4.13880e-05
               5843354 integrals
  iter     7 energy = -526.8173473012 delta = 5.09120e-06
               5843354 integrals
  iter     8 energy = -526.8173473015 delta = 5.19846e-07
               5860434 integrals
  iter     9 energy = -526.8173473015 delta = 6.71057e-08

  HOMO is     2 B3u =  -0.591031
  LUMO is     3 B1u =   0.098253

  total scf energy = -526.8173473015

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ar   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -526.8173473015


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 4.203167e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.203167e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ar
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ar [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       39.96238

  GaussianBasisSet:
    nbasis = 131
    nshell = 26
    nprim  = 48
    name = "aug-cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1   Ar    0.000000  6.000000  12.000000  0.000000  0.000000  0.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 3 0 0 0 0 2 2 2 ]

  The following keywords in "basis2_arscfaugccpv5zd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                                CPU  Wall
mpqc:                         48.68 48.70
  NAO:                         1.14  1.14
  calc:                       45.57 45.57
    compute gradient:          7.43  7.43
      nuc rep:                 0.00  0.00
      one electron gradient:   0.51  0.50
      overlap gradient:        0.50  0.50
      two electron gradient:   6.42  6.42
        contribution:          0.04  0.04
          start thread:        0.03  0.03
          stop thread:         0.00  0.00
        setup:                 6.38  6.38
    vector:                   38.14 38.14
      density:                 0.02  0.01
      evals:                   0.01  0.02
      extrap:                  0.01  0.02
      fock:                   37.31 37.30
        accum:                 0.00  0.00
        ao_gmat:              28.69 28.67
          start thread:       28.68 28.67
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.03  0.05
        setup:                 4.02  4.01
        sum:                   0.00  0.00
        symm:                  4.06  4.06
  input:                       1.97  2.00
    vector:                    0.01  0.01
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.00
      fock:                    0.01  0.01
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.00
          start thread:        0.00  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.01  0.00

  End Time: Sun Jan  9 18:48:33 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscfaugccpv5zd2h.qci0000644001335200001440000000411110250460731024156 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Ar 0 0 0

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
aug-cc-pV5Z
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscfaugccpvdzd2h.in0000644001335200001440000000253210250460731024074 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ar     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscfaugccpvdzd2h.out0000644001335200001440000001473010250460731024300 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n113
  Start Time: Sun Jan  9 18:48:39 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     2     2
      Maximum orthogonalization residual = 1.42798
      Minimum orthogonalization residual = 0.585393
      docc = [ 3 0 0 0 0 2 2 2 ]
      nbasis = 9

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31986882 bytes
      nuclear repulsion energy =    0.0000000000

                      2025 integrals
      iter     1 energy = -521.2228808490 delta = 9.96897e-01
                      2025 integrals
      iter     2 energy = -521.2228808490 delta = 3.54601e-16

      HOMO is     2 B2u =  -0.495941

      total scf energy = -521.2228808490

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):             9     2     2     2     0     4     4     4
        Maximum orthogonalization residual = 2.21889
        Minimum orthogonalization residual = 0.0494084
        The number of electrons in the projected density = 17.9495

  docc = [ 3 0 0 0 0 2 2 2 ]
  nbasis = 27

  Molecular formula Ar

  MPQC options:
    matrixkit     = 
    filename      = basis2_arscfaugccpvdzd2h
    restart_file  = basis2_arscfaugccpvdzd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 217764 bytes
  integral cache = 31776188 bytes
  nuclear repulsion energy =    0.0000000000

                 65911 integrals
  iter     1 energy = -526.6117400785 delta = 2.67313e-01
                 63760 integrals
  iter     2 energy = -526.7945169040 delta = 5.00228e-02
                 65911 integrals
  iter     3 energy = -526.8006324837 delta = 1.27204e-02
                 66046 integrals
  iter     4 energy = -526.8009590605 delta = 1.73550e-03
                 66046 integrals
  iter     5 energy = -526.8009723510 delta = 5.14652e-04
                 66046 integrals
  iter     6 energy = -526.8009724012 delta = 2.24754e-05
                 66046 integrals
  iter     7 energy = -526.8009724025 delta = 5.05856e-06
                 66046 integrals
  iter     8 energy = -526.8009724025 delta = 1.29751e-07
                 66046 integrals
  iter     9 energy = -526.8009724025 delta = 1.57234e-08

  HOMO is     2 B3u =  -0.592267
  LUMO is     3 B3u =   0.149798

  total scf energy = -526.8009724025

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ar   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -526.8009724025


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 2.557208e-10 (1.000000e-08) (computed)
    gradient_accuracy = 2.557208e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ar
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ar [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       39.96238

  GaussianBasisSet:
    nbasis = 27
    nshell = 8
    nprim  = 24
    name = "aug-cc-pVDZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Ar    0.000000  6.000000  12.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 3 0 0 0 0 2 2 2 ]

  The following keywords in "basis2_arscfaugccpvdzd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         1.79 1.81
  NAO:                        0.02 0.02
  calc:                       1.67 1.67
    compute gradient:         0.46 0.46
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.45 0.45
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.45 0.45
    vector:                   1.21 1.21
      density:                0.01 0.00
      evals:                  0.01 0.01
      extrap:                 0.00 0.01
      fock:                   1.12 1.12
        accum:                0.00 0.00
        ao_gmat:              1.01 1.03
          start thread:       1.01 1.03
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.06 0.04
        sum:                  0.00 0.00
        symm:                 0.05 0.04
  input:                      0.10 0.12
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:48:41 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscfaugccpvdzd2h.qci0000644001335200001440000000411110250460731024235 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Ar 0 0 0

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
aug-cc-pVDZ
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscfaugccpvqzd2h.in0000644001335200001440000000253210250460731024111 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ar     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pVQZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscfaugccpvqzd2h.out0000644001335200001440000001513010250460731024310 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n114
  Start Time: Sun Jan  9 18:47:38 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvqz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     2     2
      Maximum orthogonalization residual = 1.42798
      Minimum orthogonalization residual = 0.585393
      docc = [ 3 0 0 0 0 2 2 2 ]
      nbasis = 9

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31986882 bytes
      nuclear repulsion energy =    0.0000000000

                      2025 integrals
      iter     1 energy = -521.2228808490 delta = 9.96897e-01
                      2025 integrals
      iter     2 energy = -521.2228808490 delta = 3.54601e-16

      HOMO is     2 B2u =  -0.495941

      total scf energy = -521.2228808490

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            21     8     8     8     3    12    12    12
        Maximum orthogonalization residual = 3.81365
        Minimum orthogonalization residual = 0.000576713
        The number of electrons in the projected density = 17.9832

  docc = [ 3 0 0 0 0 2 2 2 ]
  nbasis = 84

  Molecular formula Ar

  MPQC options:
    matrixkit     = 
    filename      = basis2_arscfaugccpvqzd2h
    restart_file  = basis2_arscfaugccpvqzd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 4109126 bytes
  integral cache = 27833754 bytes
  nuclear repulsion energy =    0.0000000000

               1688939 integrals
  iter     1 energy = -526.4701904105 delta = 1.24622e-01
               1698362 integrals
  iter     2 energy = -526.8096604853 delta = 6.60624e-02
               1698362 integrals
  iter     3 energy = -526.8165314712 delta = 3.70057e-03
               1700864 integrals
  iter     4 energy = -526.8167848432 delta = 6.02619e-04
               1700864 integrals
  iter     5 energy = -526.8168039637 delta = 1.86874e-04
               1700864 integrals
  iter     6 energy = -526.8168048596 delta = 4.46471e-05
               1700864 integrals
  iter     7 energy = -526.8168048691 delta = 4.70616e-06
               1700864 integrals
  iter     8 energy = -526.8168048692 delta = 4.47989e-07
               1700864 integrals
  iter     9 energy = -526.8168048692 delta = 3.15202e-08

  HOMO is     2 B1u =  -0.591075
  LUMO is     3 B3u =   0.109561

  total scf energy = -526.8168048692

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ar   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -526.8168048692


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 2.332805e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.332805e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ar
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ar [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       39.96238

  GaussianBasisSet:
    nbasis = 84
    nshell = 19
    nprim  = 38
    name = "aug-cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1   Ar    0.000000  6.000000  12.000000  0.000000  0.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 3 0 0 0 0 2 2 2 ]

  The following keywords in "basis2_arscfaugccpvqzd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                                CPU  Wall
mpqc:                         11.69 11.71
  NAO:                         0.22  0.22
  calc:                       11.05 11.06
    compute gradient:          2.01  2.02
      nuc rep:                 0.00  0.00
      one electron gradient:   0.09  0.09
      overlap gradient:        0.08  0.09
      two electron gradient:   1.84  1.84
        contribution:          0.01  0.01
          start thread:        0.01  0.01
          stop thread:         0.00  0.00
        setup:                 1.83  1.83
    vector:                    9.04  9.05
      density:                 0.00  0.01
      evals:                   0.01  0.01
      extrap:                  0.04  0.02
      fock:                    8.74  8.76
        accum:                 0.00  0.00
        ao_gmat:               7.27  7.27
          start thread:        7.27  7.26
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.04  0.02
        setup:                 0.66  0.69
        sum:                   0.00  0.00
        symm:                  0.68  0.70
  input:                       0.42  0.43
    vector:                    0.01  0.01
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.00
      fock:                    0.01  0.01
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.00
          start thread:        0.00  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.01  0.00
        sum:                   0.00  0.00
        symm:                  0.00  0.00

  End Time: Sun Jan  9 18:47:49 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscfaugccpvqzd2h.qci0000644001335200001440000000411110250460731024252 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Ar 0 0 0

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
aug-cc-pVQZ
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscfccpv5zd2h.in0000644001335200001440000000252610250460731023323 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ar     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pV5Z"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscfaugccpvtzd2h.in0000644001335200001440000000253210250460731024114 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ar     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pVTZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscfaugccpvtzd2h.out0000644001335200001440000001475310250460731024325 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n81
  Start Time: Sun Jan  9 18:48:45 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvtz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     2     2
      Maximum orthogonalization residual = 1.42798
      Minimum orthogonalization residual = 0.585393
      docc = [ 3 0 0 0 0 2 2 2 ]
      nbasis = 9

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31986882 bytes
      nuclear repulsion energy =    0.0000000000

                      2025 integrals
      iter     1 energy = -521.2228808490 delta = 9.96897e-01
                      2025 integrals
      iter     2 energy = -521.2228808490 delta = 3.54601e-16

      HOMO is     2 B2u =  -0.495941

      total scf energy = -521.2228808490

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            12     3     3     3     2     9     9     9
        Maximum orthogonalization residual = 2.7251
        Minimum orthogonalization residual = 0.0123564
        The number of electrons in the projected density = 17.9784

  docc = [ 3 0 0 0 0 2 2 2 ]
  nbasis = 50

  Molecular formula Ar

  MPQC options:
    matrixkit     = 
    filename      = basis2_arscfaugccpvtzd2h
    restart_file  = basis2_arscfaugccpvtzd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 995195 bytes
  integral cache = 30984405 bytes
  nuclear repulsion energy =    0.0000000000

                387699 integrals
  iter     1 energy = -526.5392432799 delta = 1.49708e-01
                390336 integrals
  iter     2 energy = -526.8061372017 delta = 3.73535e-02
                387699 integrals
  iter     3 energy = -526.8131095744 delta = 5.40815e-03
                393630 integrals
  iter     4 energy = -526.8133407798 delta = 8.36380e-04
                393630 integrals
  iter     5 energy = -526.8133519928 delta = 2.37049e-04
                393630 integrals
  iter     6 energy = -526.8133521615 delta = 1.58065e-05
                393630 integrals
  iter     7 energy = -526.8133521672 delta = 4.63370e-06
                393630 integrals
  iter     8 energy = -526.8133521672 delta = 3.25744e-07
                393630 integrals
  iter     9 energy = -526.8133521672 delta = 1.70518e-08

  HOMO is     2 B2u =  -0.591367
  LUMO is     3 B1u =   0.129760

  total scf energy = -526.8133521672

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ar   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -526.8133521672


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 1.367510e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.367510e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ar
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ar [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       39.96238

  GaussianBasisSet:
    nbasis = 50
    nshell = 13
    nprim  = 31
    name = "aug-cc-pVTZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1   Ar   -0.000000  6.000000  12.000000  0.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 3 0 0 0 0 2 2 2 ]

  The following keywords in "basis2_arscfaugccpvtzd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         3.62 3.63
  NAO:                        0.06 0.05
  calc:                       3.39 3.40
    compute gradient:         0.89 0.89
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.02 0.02
      two electron gradient:  0.85 0.85
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.85 0.85
    vector:                   2.50 2.50
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.00 0.01
      fock:                   2.36 2.33
        accum:                0.00 0.00
        ao_gmat:              2.00 2.03
          start thread:       2.00 2.03
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.01
        setup:                0.18 0.14
        sum:                  0.00 0.00
        symm:                 0.17 0.14
  input:                      0.17 0.18
    vector:                   0.02 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:48 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscfaugccpvtzd2h.qci0000644001335200001440000000411110250460731024255 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Ar 0 0 0

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
aug-cc-pVTZ
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscfccpv5zd2h.out0000644001335200001440000001513410250460731023523 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n121
  Start Time: Sun Jan  9 18:37:30 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/cc-pv5z.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     2     2
      Maximum orthogonalization residual = 1.42798
      Minimum orthogonalization residual = 0.585393
      docc = [ 3 0 0 0 0 2 2 2 ]
      nbasis = 9

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31986882 bytes
      nuclear repulsion energy =    0.0000000000

                      2025 integrals
      iter     1 energy = -521.2228808490 delta = 9.96897e-01
                      2025 integrals
      iter     2 energy = -521.2228808490 delta = 3.54601e-16

      HOMO is     2 B2u =  -0.495941

      total scf energy = -521.2228808490

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            21     8     8     8     5    15    15    15
        Maximum orthogonalization residual = 4.19762
        Minimum orthogonalization residual = 4.60201e-05
        The number of electrons in the projected density = 17.9947

  docc = [ 3 0 0 0 0 2 2 2 ]
  nbasis = 95

  Molecular formula Ar

  MPQC options:
    matrixkit     = 
    filename      = basis2_arscfccpv5zd2h
    restart_file  = basis2_arscfccpv5zd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 14528002 bytes
  integral cache = 17399038 bytes
  nuclear repulsion energy =    0.0000000000

               2244605 integrals
  iter     1 energy = -525.7399268115 delta = 1.53906e+00
               2244605 integrals
  iter     2 energy = -526.8082392564 delta = 1.51630e+00
               2244605 integrals
  iter     3 energy = -526.8170125054 delta = 4.34734e-03
               2244605 integrals
  iter     4 energy = -526.8173181013 delta = 1.63039e-03
               2244605 integrals
  iter     5 energy = -526.8173407301 delta = 1.87185e-04
               2244605 integrals
  iter     6 energy = -526.8173419800 delta = 6.33637e-05
               2244605 integrals
  iter     7 energy = -526.8173419940 delta = 7.00452e-06
               2244605 integrals
  iter     8 energy = -526.8173419942 delta = 6.49164e-07
               2246105 integrals
  iter     9 energy = -526.8173419942 delta = 4.26340e-08

  HOMO is     2 B1u =  -0.590969
  LUMO is     3 B1u =   0.319922

  total scf energy = -526.8173419942

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ar   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -526.8173419942


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 3.506926e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.506926e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ar
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ar [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       39.96238

  GaussianBasisSet:
    nbasis = 95
    nshell = 20
    nprim  = 42
    name = "cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1   Ar    0.000000  6.000000  12.000000  0.000000  0.000000  0.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 3 0 0 0 0 2 2 2 ]

  The following keywords in "basis2_arscfccpv5zd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                                CPU  Wall
mpqc:                         23.15 23.18
  NAO:                         0.61  0.61
  calc:                       21.45 21.46
    compute gradient:          4.35  4.35
      nuc rep:                 0.00  0.00
      one electron gradient:   0.27  0.28
      overlap gradient:        0.27  0.27
      two electron gradient:   3.81  3.81
        contribution:          0.01  0.02
          start thread:        0.01  0.01
          stop thread:         0.00  0.00
        setup:                 3.80  3.80
    vector:                   17.10 17.10
      density:                 0.00  0.01
      evals:                   0.02  0.01
      extrap:                  0.01  0.02
      fock:                   16.55 16.55
        accum:                 0.00  0.00
        ao_gmat:              11.88 11.85
          start thread:       11.86 11.84
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.02
        setup:                 2.21  2.19
        sum:                   0.00  0.00
        symm:                  2.19  2.19
  input:                       1.09  1.11
    vector:                    0.02  0.01
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.00
      fock:                    0.01  0.01
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.00
          start thread:        0.00  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.01  0.00

  End Time: Sun Jan  9 18:37:53 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscfccpv5zd2h.qci0000644001335200001440000000410510250460731023464 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Ar 0 0 0

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
cc-pV5Z
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscfccpvdzd2h.in0000644001335200001440000000252610250460731023402 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ar     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscfccpvdzd2h.out0000644001335200001440000001442010250460731023577 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n104
  Start Time: Sun Jan  9 18:48:00 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     2     2
      Maximum orthogonalization residual = 1.42798
      Minimum orthogonalization residual = 0.585393
      docc = [ 3 0 0 0 0 2 2 2 ]
      nbasis = 9

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31986882 bytes
      nuclear repulsion energy =    0.0000000000

                      2025 integrals
      iter     1 energy = -521.2228808490 delta = 9.96897e-01
                      2025 integrals
      iter     2 energy = -521.2228808490 delta = 3.54601e-16

      HOMO is     2 B2u =  -0.495941

      total scf energy = -521.2228808490

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):             6     1     1     1     0     3     3     3
        Maximum orthogonalization residual = 1.62017
        Minimum orthogonalization residual = 0.110161
        The number of electrons in the projected density = 17.9371

  docc = [ 3 0 0 0 0 2 2 2 ]
  nbasis = 18

  Molecular formula Ar

  MPQC options:
    matrixkit     = 
    filename      = basis2_arscfccpvdzd2h
    restart_file  = basis2_arscfccpvdzd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 210159 bytes
  integral cache = 31787105 bytes
  nuclear repulsion energy =    0.0000000000

                 18473 integrals
  iter     1 energy = -526.6155439419 delta = 3.93145e-01
                 18473 integrals
  iter     2 energy = -526.7934799860 delta = 6.81264e-02
                 18473 integrals
  iter     3 energy = -526.7995687185 delta = 1.71406e-02
                 18473 integrals
  iter     4 energy = -526.7998568458 delta = 3.09967e-03
                 18473 integrals
  iter     5 energy = -526.7998653089 delta = 6.15466e-04
                 18473 integrals
  iter     6 energy = -526.7998653097 delta = 4.47719e-06
                 18473 integrals
  iter     7 energy = -526.7998653097 delta = 5.84753e-08

  HOMO is     2 B1u =  -0.588036
  LUMO is     3 B3u =   0.797192

  total scf energy = -526.7998653097

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ar   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -526.7998653097


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 1.209681e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.209681e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ar
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ar [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       39.96238

  GaussianBasisSet:
    nbasis = 18
    nshell = 5
    nprim  = 21
    name = "cc-pVDZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Ar   -0.000000  6.000000  12.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 3 0 0 0 0 2 2 2 ]

  The following keywords in "basis2_arscfccpvdzd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         1.43 1.43
  NAO:                        0.01 0.01
  calc:                       1.31 1.31
    compute gradient:         0.45 0.45
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.44 0.44
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.44 0.44
    vector:                   0.86 0.86
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.79 0.78
        accum:                0.00 0.00
        ao_gmat:              0.73 0.73
          start thread:       0.73 0.73
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.03 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.11 0.11
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:48:01 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscfccpvdzd2h.qci0000644001335200001440000000410510250460731023543 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Ar 0 0 0

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
cc-pVDZ
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscfccpvqzd2h.in0000644001335200001440000000252610250460731023417 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ar     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVQZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscfccpvqzd2h.out0000644001335200001440000001476010250460731023623 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n98
  Start Time: Sun Jan  9 18:48:18 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvqz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     2     2
      Maximum orthogonalization residual = 1.42798
      Minimum orthogonalization residual = 0.585393
      docc = [ 3 0 0 0 0 2 2 2 ]
      nbasis = 9

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31986882 bytes
      nuclear repulsion energy =    0.0000000000

                      2025 integrals
      iter     1 energy = -521.2228808490 delta = 9.96897e-01
                      2025 integrals
      iter     2 energy = -521.2228808490 delta = 3.54601e-16

      HOMO is     2 B2u =  -0.495941

      total scf energy = -521.2228808490

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            15     5     5     5     2     9     9     9
        Maximum orthogonalization residual = 3.548
        Minimum orthogonalization residual = 0.000611619
        The number of electrons in the projected density = 17.9825

  docc = [ 3 0 0 0 0 2 2 2 ]
  nbasis = 59

  Molecular formula Ar

  MPQC options:
    matrixkit     = 
    filename      = basis2_arscfccpvqzd2h
    restart_file  = basis2_arscfccpvqzd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 4089121 bytes
  integral cache = 27882559 bytes
  nuclear repulsion energy =    0.0000000000

                581577 integrals
  iter     1 energy = -526.4695870030 delta = 1.76039e-01
                581577 integrals
  iter     2 energy = -526.8097550460 delta = 9.31807e-02
                581577 integrals
  iter     3 energy = -526.8165318413 delta = 5.73990e-03
                581577 integrals
  iter     4 energy = -526.8167641093 delta = 9.23561e-04
                581577 integrals
  iter     5 energy = -526.8167796125 delta = 2.64650e-04
                581577 integrals
  iter     6 energy = -526.8167801705 delta = 5.50047e-05
                581577 integrals
  iter     7 energy = -526.8167801743 delta = 4.28740e-06
                581577 integrals
  iter     8 energy = -526.8167801744 delta = 4.02185e-07
                581577 integrals
  iter     9 energy = -526.8167801744 delta = 4.09831e-08

  HOMO is     2 B2u =  -0.590856
  LUMO is     3 B2u =   0.387054

  total scf energy = -526.8167801744

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ar   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -526.8167801744


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 2.116488e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.116488e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ar
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ar [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       39.96238

  GaussianBasisSet:
    nbasis = 59
    nshell = 14
    nprim  = 33
    name = "cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1   Ar   -0.000000  6.000000  12.000000  0.000000  0.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 3 0 0 0 0 2 2 2 ]

  The following keywords in "basis2_arscfccpvqzd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         6.92 6.93
  NAO:                        0.12 0.12
  calc:                       6.51 6.52
    compute gradient:         1.33 1.33
      nuc rep:                0.00 0.00
      one electron gradient:  0.05 0.05
      overlap gradient:       0.04 0.05
      two electron gradient:  1.24 1.24
        contribution:         0.01 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                1.23 1.23
    vector:                   5.18 5.18
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.03 0.01
      fock:                   4.93 4.96
        accum:                0.00 0.00
        ao_gmat:              4.14 4.14
          start thread:       4.14 4.14
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.02 0.01
        setup:                0.37 0.37
        sum:                  0.00 0.00
        symm:                 0.36 0.38
  input:                      0.29 0.29
    vector:                   0.02 0.01
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:25 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscfccpvqzd2h.qci0000644001335200001440000000410510250460731023560 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Ar 0 0 0

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
cc-pVQZ
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscfccpvtzd2h.in0000644001335200001440000000252610250460731023422 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ar     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVTZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscfccpvtzd2h.out0000644001335200001440000001457710250460731023634 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n106
  Start Time: Sun Jan  9 18:47:36 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvtz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     2     2
      Maximum orthogonalization residual = 1.42798
      Minimum orthogonalization residual = 0.585393
      docc = [ 3 0 0 0 0 2 2 2 ]
      nbasis = 9

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31986882 bytes
      nuclear repulsion energy =    0.0000000000

                      2025 integrals
      iter     1 energy = -521.2228808490 delta = 9.96897e-01
                      2025 integrals
      iter     2 energy = -521.2228808490 delta = 3.54601e-16

      HOMO is     2 B2u =  -0.495941

      total scf energy = -521.2228808490

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):             9     2     2     2     1     6     6     6
        Maximum orthogonalization residual = 2.23337
        Minimum orthogonalization residual = 0.018785
        The number of electrons in the projected density = 17.9763

  docc = [ 3 0 0 0 0 2 2 2 ]
  nbasis = 34

  Molecular formula Ar

  MPQC options:
    matrixkit     = 
    filename      = basis2_arscfccpvtzd2h
    restart_file  = basis2_arscfccpvtzd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 982125 bytes
  integral cache = 31008355 bytes
  nuclear repulsion energy =    0.0000000000

                118595 integrals
  iter     1 energy = -526.5301420100 delta = 2.21523e-01
                118595 integrals
  iter     2 energy = -526.8065103727 delta = 5.85534e-02
                118595 integrals
  iter     3 energy = -526.8129609752 delta = 7.93397e-03
                118595 integrals
  iter     4 energy = -526.8131272149 delta = 1.14852e-03
                118595 integrals
  iter     5 energy = -526.8131336957 delta = 2.48216e-04
                118595 integrals
  iter     6 energy = -526.8131337978 delta = 1.91407e-05
                118595 integrals
  iter     7 energy = -526.8131338001 delta = 4.09672e-06
                118595 integrals
  iter     8 energy = -526.8131338001 delta = 9.87834e-08

  HOMO is     2 B3u =  -0.590137
  LUMO is     3 B1u =   0.550160

  total scf energy = -526.8131338001

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ar   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -526.8131338001


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 2.126111e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.126111e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ar
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ar [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       39.96238

  GaussianBasisSet:
    nbasis = 34
    nshell = 9
    nprim  = 27
    name = "cc-pVTZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1   Ar    0.000000  6.000000  12.000000  0.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 3 0 0 0 0 2 2 2 ]

  The following keywords in "basis2_arscfccpvtzd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         2.73 2.75
  NAO:                        0.03 0.03
  calc:                       2.55 2.56
    compute gradient:         0.81 0.81
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.79 0.79
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.79 0.79
    vector:                   1.74 1.74
      density:                0.00 0.00
      evals:                  0.02 0.01
      extrap:                 0.00 0.01
      fock:                   1.58 1.58
        accum:                0.00 0.00
        ao_gmat:              1.42 1.42
          start thread:       1.42 1.42
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.06 0.07
        sum:                  0.00 0.00
        symm:                 0.07 0.08
  input:                      0.15 0.16
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:39 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscfccpvtzd2h.qci0000644001335200001440000000410510250460731023563 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Ar 0 0 0

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
cc-pVTZ
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscfsto2gd2h.in0000644001335200001440000000252510250460731023146 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ar     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-2G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscfsto2gd2h.out0000644001335200001440000001341210250460731023344 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n110
  Start Time: Sun Jan  9 18:48:36 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-2g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     2     2
      Maximum orthogonalization residual = 1.42798
      Minimum orthogonalization residual = 0.585393
      docc = [ 3 0 0 0 0 2 2 2 ]
      nbasis = 9

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31986882 bytes
      nuclear repulsion energy =    0.0000000000

                      2025 integrals
      iter     1 energy = -521.2228808490 delta = 9.96897e-01
                      2025 integrals
      iter     2 energy = -521.2228808490 delta = 3.54601e-16

      HOMO is     2 B2u =  -0.495941

      total scf energy = -521.2228808490

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):             3     0     0     0     0     2     2     2
        Maximum orthogonalization residual = 1.46621
        Minimum orthogonalization residual = 0.565602
        The number of electrons in the projected density = 17.9412

  docc = [ 3 0 0 0 0 2 2 2 ]
  nbasis = 9

  Molecular formula Ar

  MPQC options:
    matrixkit     = 
    filename      = basis2_arscfsto2gd2h
    restart_file  = basis2_arscfsto2gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 9878 bytes
  integral cache = 31989402 bytes
  nuclear repulsion energy =    0.0000000000

                  2025 integrals
  iter     1 energy = -507.2492845229 delta = 1.00611e+00
                  2025 integrals
  iter     2 energy = -507.2492845229 delta = 2.44676e-16

  HOMO is     2 B1u =  -0.466713

  total scf energy = -507.2492845229

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ar   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -507.2492845229


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 2.126318e-16 (1.000000e-08) (computed)
    gradient_accuracy = 2.126318e-14 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ar
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ar [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       39.96238

  GaussianBasisSet:
    nbasis = 9
    nshell = 3
    nprim  = 6
    name = "STO-2G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Ar    0.000000  6.000000  12.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 3 0 0 0 0 2 2 2 ]

  The following keywords in "basis2_arscfsto2gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.10 0.10
  NAO:                        0.00 0.01
  calc:                       0.02 0.02
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.00
        contribution:         0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.08 0.08
    vector:                   0.02 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:48:37 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscfsto2gd2h.qci0000644001335200001440000000410410250460731023307 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Ar 0 0 0

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
STO-2G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscfsto3gd2h.in0000644001335200001440000000252510250460731023147 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ar     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscfsto3gd2h.out0000644001335200001440000001310310250460731023342 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n124
  Start Time: Sun Jan  9 18:37:30 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     2     2
      Maximum orthogonalization residual = 1.42798
      Minimum orthogonalization residual = 0.585393
      docc = [ 3 0 0 0 0 2 2 2 ]
      nbasis = 9

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):             3     0     0     0     0     2     2     2
  Maximum orthogonalization residual = 1.42798
  Minimum orthogonalization residual = 0.585393
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31986882 bytes
      nuclear repulsion energy =    0.0000000000

                      2025 integrals
      iter     1 energy = -521.2228808490 delta = 9.96897e-01
                      2025 integrals
      iter     2 energy = -521.2228808490 delta = 3.54601e-16

      HOMO is     2 B2u =  -0.495941

      total scf energy = -521.2228808490

  docc = [ 3 0 0 0 0 2 2 2 ]
  nbasis = 9

  Molecular formula Ar

  MPQC options:
    matrixkit     = 
    filename      = basis2_arscfsto3gd2h
    restart_file  = basis2_arscfsto3gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 12398 bytes
  integral cache = 31986882 bytes
  nuclear repulsion energy =    0.0000000000

                  2025 integrals
  iter     1 energy = -521.2228808490 delta = 9.96897e-01
                  2025 integrals
  iter     2 energy = -521.2228808490 delta = 2.02740e-16

  HOMO is     2 B2u =  -0.495941

  total scf energy = -521.2228808490

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ar   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -521.2228808490


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 2.516778e-16 (1.000000e-08) (computed)
    gradient_accuracy = 2.516778e-14 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ar
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ar [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       39.96238

  GaussianBasisSet:
    nbasis = 9
    nshell = 3
    nprim  = 9
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Ar   -0.000000  6.000000  12.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 3 0 0 0 0 2 2 2 ]

  The following keywords in "basis2_arscfsto3gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.11 0.11
  NAO:                        0.01 0.01
  calc:                       0.03 0.03
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.07 0.08
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:37:30 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscfsto3gd2h.qci0000644001335200001440000000410410250460731023310 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Ar 0 0 0

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
STO-3G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscfsto3gsd2h.in0000644001335200001440000000252610250460731023333 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ar     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscfsto3gsd2h.out0000644001335200001440000001350310250460731023531 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n93
  Start Time: Sun Jan  9 18:47:45 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     2     2
      Maximum orthogonalization residual = 1.42798
      Minimum orthogonalization residual = 0.585393
      docc = [ 3 0 0 0 0 2 2 2 ]
      nbasis = 9

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31986882 bytes
      nuclear repulsion energy =    0.0000000000

                      2025 integrals
      iter     1 energy = -521.2228808490 delta = 9.96897e-01
                      2025 integrals
      iter     2 energy = -521.2228808490 delta = 3.54601e-16

      HOMO is     2 B2u =  -0.495941

      total scf energy = -521.2228808490

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):             5     1     1     1     0     2     2     2
        Maximum orthogonalization residual = 1.42798
        Minimum orthogonalization residual = 0.585393
        The number of electrons in the projected density = 18

  docc = [ 3 0 0 0 0 2 2 2 ]
  nbasis = 14

  Molecular formula Ar

  MPQC options:
    matrixkit     = 
    filename      = basis2_arscfsto3gsd2h
    restart_file  = basis2_arscfsto3gsd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 103490 bytes
  integral cache = 31894830 bytes
  nuclear repulsion energy =    0.0000000000

                  7195 integrals
  iter     1 energy = -521.2228808490 delta = 6.52622e-01
                  7440 integrals
  iter     2 energy = -521.2228808490 delta = 2.00033e-16

  HOMO is     2 B2u =  -0.495941
  LUMO is     1 B1g =   0.809723

  total scf energy = -521.2228808490

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ar   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -521.2228808490


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 2.099172e-16 (1.000000e-08) (computed)
    gradient_accuracy = 2.099172e-14 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ar
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ar [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       39.96238

  GaussianBasisSet:
    nbasis = 14
    nshell = 4
    nprim  = 10
    name = "STO-3G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Ar   -0.000000  6.000000  12.000000  0.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 3 0 0 0 0 2 2 2 ]

  The following keywords in "basis2_arscfsto3gsd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.14 0.14
  NAO:                        0.01 0.01
  calc:                       0.04 0.04
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.09 0.09
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:45 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscfsto3gsd2h.qci0000644001335200001440000000410510250460731023474 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Ar 0 0 0

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
STO-3G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscfsto6gd2h.in0000644001335200001440000000252510250460731023152 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Ar     [     0.000000000000     0.000000000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-6G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscfsto6gd2h.out0000644001335200001440000001341410250460731023352 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n126
  Start Time: Sun Jan  9 18:37:40 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-6g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     2     2
      Maximum orthogonalization residual = 1.42798
      Minimum orthogonalization residual = 0.585393
      docc = [ 3 0 0 0 0 2 2 2 ]
      nbasis = 9

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31986882 bytes
      nuclear repulsion energy =    0.0000000000

                      2025 integrals
      iter     1 energy = -521.2228808490 delta = 9.96897e-01
                      2025 integrals
      iter     2 energy = -521.2228808490 delta = 3.54601e-16

      HOMO is     2 B2u =  -0.495941

      total scf energy = -521.2228808490

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):             3     0     0     0     0     2     2     2
        Maximum orthogonalization residual = 1.42736
        Minimum orthogonalization residual = 0.581451
        The number of electrons in the projected density = 17.9936

  docc = [ 3 0 0 0 0 2 2 2 ]
  nbasis = 9

  Molecular formula Ar

  MPQC options:
    matrixkit     = 
    filename      = basis2_arscfsto6gd2h
    restart_file  = basis2_arscfsto6gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 26006 bytes
  integral cache = 31973274 bytes
  nuclear repulsion energy =    0.0000000000

                  2025 integrals
  iter     1 energy = -525.0541791207 delta = 9.95121e-01
                  2025 integrals
  iter     2 energy = -525.0541791207 delta = 3.95672e-16

  HOMO is     2 B2u =  -0.501061

  total scf energy = -525.0541791207

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Ar   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -525.0541791207


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 2.299603e-16 (1.000000e-08) (computed)
    gradient_accuracy = 2.299603e-14 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ar
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ar [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       39.96238

  GaussianBasisSet:
    nbasis = 9
    nshell = 3
    nprim  = 18
    name = "STO-6G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Ar    0.000000  6.000000  12.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 3 0 0 0 0 2 2 2 ]

  The following keywords in "basis2_arscfsto6gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.24 0.25
  NAO:                        0.00 0.01
  calc:                       0.16 0.15
    compute gradient:         0.10 0.09
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.09 0.09
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.09 0.09
    vector:                   0.06 0.06
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.04 0.05
        accum:                0.00 0.00
        ao_gmat:              0.04 0.04
          start thread:       0.04 0.04
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.08 0.09
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:37:40 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_arscfsto6gd2h.qci0000644001335200001440000000410410250460731023313 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Ar 0 0 0

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
STO-6G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscf321gc2v.in0000644001335200001440000000274410250460731022676 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     S     [     0.000000000000     0.000000000000     0.580290160100 ]
     H     [     0.990039883600     0.000000000000    -0.285145080000 ]
     H     [    -0.990039883600     0.000000000000    -0.285145080000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscf321gc2v.out0000644001335200001440000002044310250460731023073 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n118
  Start Time: Sun Jan  9 18:48:27 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     3     2
      Maximum orthogonalization residual = 1.85534
      Minimum orthogonalization residual = 0.317269
      docc = [ 5 0 2 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =   13.1448202884

                      2797 integrals
      iter     1 energy = -394.0807044144 delta = 7.53776e-01
                      2795 integrals
      iter     2 energy = -394.3040167919 delta = 1.64378e-01
                      2797 integrals
      iter     3 energy = -394.3098964833 delta = 2.85771e-02
                      2796 integrals
      iter     4 energy = -394.3101780191 delta = 7.47406e-03
                      2797 integrals
      iter     5 energy = -394.3101840977 delta = 8.97384e-04
                      2796 integrals
      iter     6 energy = -394.3101841923 delta = 1.51716e-04
                      2797 integrals
      iter     7 energy = -394.3101842184 delta = 3.01669e-06

      HOMO is     2  B2 =  -0.277644
      LUMO is     3  B1 =   0.498034

      total scf energy = -394.3101842184

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):             9     0     5     3
        Maximum orthogonalization residual = 3.2421
        Minimum orthogonalization residual = 0.0396513
        The number of electrons in the projected density = 17.9548

  docc = [ 5 0 2 2 ]
  nbasis = 17

  Molecular formula H2S

  MPQC options:
    matrixkit     = 
    filename      = basis2_h2sscf321gc2v
    restart_file  = basis2_h2sscf321gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 20532 bytes
  integral cache = 31977020 bytes
  nuclear repulsion energy =   13.1448202884

                 11269 integrals
  iter     1 energy = -396.5037959060 delta = 4.38005e-01
                 11284 integrals
  iter     2 energy = -396.6922353848 delta = 9.06539e-02
                 11267 integrals
  iter     3 energy = -396.7023786320 delta = 1.91374e-02
                 11286 integrals
  iter     4 energy = -396.7032973817 delta = 6.09338e-03
                 11262 integrals
  iter     5 energy = -396.7033722160 delta = 1.90798e-03
                 11286 integrals
  iter     6 energy = -396.7033728150 delta = 2.13417e-04
                 11227 integrals
  iter     7 energy = -396.7033728197 delta = 2.56947e-05
                 11286 integrals
  iter     8 energy = -396.7033728273 delta = 4.18724e-06
                 11269 integrals
  iter     9 energy = -396.7033728273 delta = 1.29837e-06
                 11286 integrals
  iter    10 energy = -396.7033728273 delta = 9.26438e-08
                 11223 integrals
  iter    11 energy = -396.7033728273 delta = 1.16842e-08

  HOMO is     2  B2 =  -0.391839
  LUMO is     3  B1 =   0.195022

  total scf energy = -396.7033728273

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   S   0.0000000000   0.0000000000  -0.0275442300
       2   H  -0.0127583363  -0.0000000000   0.0137721150
       3   H   0.0127583363  -0.0000000000   0.0137721150
Value of the MolecularEnergy: -396.7033728273


  Gradient of the MolecularEnergy:
      1   -0.0263243301
      2   -0.0053067321

  Function Parameters:
    value_accuracy    = 1.221720e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.221720e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2S
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     S [    0.0000000000     0.0000000000     0.5802901601]
         2     H [    0.9900398836     0.0000000000    -0.2851450800]
         3     H [   -0.9900398836    -0.0000000000    -0.2851450800]
      }
    )
    Atomic Masses:
       31.97207    1.00783    1.00783

    Bonds:
      STRE       s1     1.31497    1    2         S-H
      STRE       s2     1.31497    1    3         S-H
    Bends:
      BEND       b1    97.68387    2    1    3      H-S-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 17
    nshell = 8
    nprim  = 15
    name = "3-21G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    S   -0.271368  5.722224  10.549143
      2    H    0.135684  0.864316
      3    H    0.135684  0.864316

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_h2sscf321gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.18 0.19
  NAO:                        0.01 0.01
  calc:                       0.08 0.08
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.02 0.01
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.06 0.06
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.04 0.04
        accum:                0.00 0.00
        ao_gmat:              0.02 0.01
          start thread:       0.02 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.09 0.10
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:48:27 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscf321gc2v.qci0000644001335200001440000000431310250460732023037 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
3-21G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscf321gsc2v.in0000644001335200001440000000274510250460732023063 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     S     [     0.000000000000     0.000000000000     0.580290160100 ]
     H     [     0.990039883600     0.000000000000    -0.285145080000 ]
     H     [    -0.990039883600     0.000000000000    -0.285145080000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscf321gsc2v.out0000644001335200001440000002047610250460732023265 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n125
  Start Time: Sun Jan  9 18:37:47 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     3     2
      Maximum orthogonalization residual = 1.85534
      Minimum orthogonalization residual = 0.317269
      docc = [ 5 0 2 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =   13.1448202884

                      2797 integrals
      iter     1 energy = -394.0807044144 delta = 7.53776e-01
                      2795 integrals
      iter     2 energy = -394.3040167919 delta = 1.64378e-01
                      2797 integrals
      iter     3 energy = -394.3098964833 delta = 2.85771e-02
                      2796 integrals
      iter     4 energy = -394.3101780191 delta = 7.47406e-03
                      2797 integrals
      iter     5 energy = -394.3101840977 delta = 8.97384e-04
                      2796 integrals
      iter     6 energy = -394.3101841923 delta = 1.51716e-04
                      2797 integrals
      iter     7 energy = -394.3101842184 delta = 3.01669e-06

      HOMO is     2  B2 =  -0.277644
      LUMO is     3  B1 =   0.498034

      total scf energy = -394.3101842184

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            12     1     6     4
        Maximum orthogonalization residual = 4.35365
        Minimum orthogonalization residual = 0.0191698
        The number of electrons in the projected density = 17.9593

  docc = [ 5 0 2 2 ]
  nbasis = 23

  Molecular formula H2S

  MPQC options:
    matrixkit     = 
    filename      = basis2_h2sscf321gsc2v
    restart_file  = basis2_h2sscf321gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 112301 bytes
  integral cache = 31883283 bytes
  nuclear repulsion energy =   13.1448202884

                 39008 integrals
  iter     1 energy = -396.5561809045 delta = 3.16436e-01
                 39023 integrals
  iter     2 energy = -396.8067274662 delta = 7.34603e-02
                 38953 integrals
  iter     3 energy = -396.8180163745 delta = 1.56244e-02
                 39024 integrals
  iter     4 energy = -396.8190066005 delta = 4.65426e-03
                 38963 integrals
  iter     5 energy = -396.8191030419 delta = 1.44357e-03
                 39024 integrals
  iter     6 energy = -396.8191062367 delta = 3.16816e-04
                 39024 integrals
  iter     7 energy = -396.8191062801 delta = 3.03877e-05
                 38936 integrals
  iter     8 energy = -396.8191062824 delta = 7.96401e-06
                 39024 integrals
  iter     9 energy = -396.8191062828 delta = 2.87170e-06
                 38935 integrals
  iter    10 energy = -396.8191062828 delta = 4.18388e-07
                 39024 integrals
  iter    11 energy = -396.8191062828 delta = 4.66255e-08

  HOMO is     2  B2 =  -0.383811
  LUMO is     3  B1 =   0.190973

  total scf energy = -396.8191062828

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   S   0.0000000000   0.0000000000  -0.0164341580
       2   H  -0.0015833535  -0.0000000000   0.0082170790
       3   H   0.0015833535  -0.0000000000   0.0082170790
Value of the MolecularEnergy: -396.8191062828


  Gradient of the MolecularEnergy:
      1   -0.0134304887
      2    0.0083768728

  Function Parameters:
    value_accuracy    = 6.763838e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.763838e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2S
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     S [    0.0000000000     0.0000000000     0.5802901601]
         2     H [    0.9900398836     0.0000000000    -0.2851450800]
         3     H [   -0.9900398836    -0.0000000000    -0.2851450800]
      }
    )
    Atomic Masses:
       31.97207    1.00783    1.00783

    Bonds:
      STRE       s1     1.31497    1    2         S-H
      STRE       s2     1.31497    1    3         S-H
    Bends:
      BEND       b1    97.68387    2    1    3      H-S-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 23
    nshell = 9
    nprim  = 16
    name = "3-21G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    S   -0.241553  5.710372  10.501716  0.029465
      2    H    0.120776  0.879224
      3    H    0.120776  0.879224

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_h2sscf321gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.20 0.22
  NAO:                        0.01 0.01
  calc:                       0.12 0.11
    compute gradient:         0.03 0.03
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.02 0.02
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.08 0.08
      density:                0.01 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   0.06 0.06
        accum:                0.00 0.00
        ao_gmat:              0.03 0.03
          start thread:       0.03 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.07 0.10
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sun Jan  9 18:37:47 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscf321gsc2v.qci0000644001335200001440000000431410250460732023223 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
3-21G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscf321ppgc2v.in0000644001335200001440000000274610250460732023241 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     S     [     0.000000000000     0.000000000000     0.580290160100 ]
     H     [     0.990039883600     0.000000000000    -0.285145080000 ]
     H     [    -0.990039883600     0.000000000000    -0.285145080000 ]
  }
)
% basis set specification
basis: (
  name = "3-21++G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscf321ppgc2v.out0000644001335200001440000002046010250460732023433 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n110
  Start Time: Sun Jan  9 18:48:38 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21PPg.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     3     2
      Maximum orthogonalization residual = 1.85534
      Minimum orthogonalization residual = 0.317269
      docc = [ 5 0 2 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =   13.1448202884

                      2797 integrals
      iter     1 energy = -394.0807044144 delta = 7.53776e-01
                      2795 integrals
      iter     2 energy = -394.3040167919 delta = 1.64378e-01
                      2797 integrals
      iter     3 energy = -394.3098964833 delta = 2.85771e-02
                      2796 integrals
      iter     4 energy = -394.3101780191 delta = 7.47406e-03
                      2797 integrals
      iter     5 energy = -394.3101840977 delta = 8.97384e-04
                      2796 integrals
      iter     6 energy = -394.3101841923 delta = 1.51716e-04
                      2797 integrals
      iter     7 energy = -394.3101842184 delta = 3.01669e-06

      HOMO is     2  B2 =  -0.277644
      LUMO is     3  B1 =   0.498034

      total scf energy = -394.3101842184

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            12     0     7     4
        Maximum orthogonalization residual = 4.92632
        Minimum orthogonalization residual = 0.00660651
        The number of electrons in the projected density = 17.9632

  docc = [ 5 0 2 2 ]
  nbasis = 23

  Molecular formula H2S

  MPQC options:
    matrixkit     = 
    filename      = basis2_h2sscf321ppgc2v
    restart_file  = basis2_h2sscf321ppgc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 26130 bytes
  integral cache = 31969454 bytes
  nuclear repulsion energy =   13.1448202884

                 32116 integrals
  iter     1 energy = -396.5140237269 delta = 3.31136e-01
                 32118 integrals
  iter     2 energy = -396.6993073729 delta = 6.63362e-02
                 32113 integrals
  iter     3 energy = -396.7095021311 delta = 1.75401e-02
                 32118 integrals
  iter     4 energy = -396.7106745531 delta = 4.29958e-03
                 32113 integrals
  iter     5 energy = -396.7108062363 delta = 1.72988e-03
                 32118 integrals
  iter     6 energy = -396.7108108292 delta = 2.87774e-04
                 32104 integrals
  iter     7 energy = -396.7108109551 delta = 5.67085e-05
                 32118 integrals
  iter     8 energy = -396.7108109562 delta = 6.67089e-06
                 32104 integrals
  iter     9 energy = -396.7108109562 delta = 1.34416e-06
                 32118 integrals
  iter    10 energy = -396.7108109562 delta = 1.88159e-07
                 32114 integrals
  iter    11 energy = -396.7108109562 delta = 5.03730e-08

  HOMO is     2  B2 =  -0.394170
  LUMO is     6  A1 =   0.037699

  total scf energy = -396.7108109562

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   S  -0.0000000000   0.0000000000  -0.0278156785
       2   H  -0.0134358898  -0.0000000000   0.0139078392
       3   H   0.0134358898  -0.0000000000   0.0139078392
Value of the MolecularEnergy: -396.7108109562


  Gradient of the MolecularEnergy:
      1   -0.0267920618
      2   -0.0064155685

  Function Parameters:
    value_accuracy    = 5.933919e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.933919e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2S
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     S [    0.0000000000     0.0000000000     0.5802901601]
         2     H [    0.9900398836     0.0000000000    -0.2851450800]
         3     H [   -0.9900398836    -0.0000000000    -0.2851450800]
      }
    )
    Atomic Masses:
       31.97207    1.00783    1.00783

    Bonds:
      STRE       s1     1.31497    1    2         S-H
      STRE       s2     1.31497    1    3         S-H
    Bends:
      BEND       b1    97.68387    2    1    3      H-S-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 23
    nshell = 11
    nprim  = 18
    name = "3-21++G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    S   -0.248854  5.731706  10.517148
      2    H    0.124427  0.875573
      3    H    0.124427  0.875573

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_h2sscf321ppgc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.23 0.23
  NAO:                        0.01 0.01
  calc:                       0.13 0.12
    compute gradient:         0.04 0.04
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.03 0.03
        contribution:         0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.09 0.09
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.03 0.01
      fock:                   0.05 0.07
        accum:                0.00 0.00
        ao_gmat:              0.05 0.03
          start thread:       0.05 0.03
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.02
  input:                      0.09 0.10
    vector:                   0.03 0.03
      density:                0.02 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sun Jan  9 18:48:38 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscf321ppgc2v.qci0000644001335200001440000000431510250460732023401 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
3-21++G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscf321ppgsc2v.in0000644001335200001440000000274710250460732023425 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     S     [     0.000000000000     0.000000000000     0.580290160100 ]
     H     [     0.990039883600     0.000000000000    -0.285145080000 ]
     H     [    -0.990039883600     0.000000000000    -0.285145080000 ]
  }
)
% basis set specification
basis: (
  name = "3-21++G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscf321ppgsc2v.out0000644001335200001440000002064510250460732023623 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n124
  Start Time: Sun Jan  9 18:37:31 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21PPgS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     3     2
      Maximum orthogonalization residual = 1.85534
      Minimum orthogonalization residual = 0.317269
      docc = [ 5 0 2 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =   13.1448202884

                      2797 integrals
      iter     1 energy = -394.0807044144 delta = 7.53776e-01
                      2795 integrals
      iter     2 energy = -394.3040167919 delta = 1.64378e-01
                      2797 integrals
      iter     3 energy = -394.3098964833 delta = 2.85771e-02
                      2796 integrals
      iter     4 energy = -394.3101780191 delta = 7.47406e-03
                      2797 integrals
      iter     5 energy = -394.3101840977 delta = 8.97384e-04
                      2796 integrals
      iter     6 energy = -394.3101841923 delta = 1.51716e-04
                      2797 integrals
      iter     7 energy = -394.3101842184 delta = 3.01669e-06

      HOMO is     2  B2 =  -0.277644
      LUMO is     3  B1 =   0.498034

      total scf energy = -394.3101842184

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            15     1     8     5
        Maximum orthogonalization residual = 5.78608
        Minimum orthogonalization residual = 0.00628377
        The number of electrons in the projected density = 17.9661

  docc = [ 5 0 2 2 ]
  nbasis = 29

  Molecular formula H2S

  MPQC options:
    matrixkit     = 
    filename      = basis2_h2sscf321ppgsc2v
    restart_file  = basis2_h2sscf321ppgsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 118238 bytes
  integral cache = 31874802 bytes
  nuclear repulsion energy =   13.1448202884

                 84886 integrals
  iter     1 energy = -396.5684486464 delta = 2.54887e-01
                 84894 integrals
  iter     2 energy = -396.8110355779 delta = 5.57956e-02
                 84840 integrals
  iter     3 energy = -396.8227124398 delta = 1.32613e-02
                 84894 integrals
  iter     4 energy = -396.8239836008 delta = 3.49003e-03
                 84841 integrals
  iter     5 energy = -396.8241489260 delta = 1.40388e-03
                 84894 integrals
  iter     6 energy = -396.8241584532 delta = 3.42153e-04
                 84833 integrals
  iter     7 energy = -396.8241587024 delta = 5.47457e-05
                 84894 integrals
  iter     8 energy = -396.8241587122 delta = 1.10492e-05
                 84833 integrals
  iter     9 energy = -396.8241587125 delta = 2.19041e-06
                 84894 integrals
  iter    10 energy = -396.8241587125 delta = 3.86809e-07
                 84837 integrals
  iter    11 energy = -396.8241587125 delta = 1.04562e-07
                 84894 integrals
  iter    12 energy = -396.8241587125 delta = 1.80865e-08

  HOMO is     2  B2 =  -0.386645
  LUMO is     6  A1 =   0.040332

  total scf energy = -396.8241587125

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   S   0.0000000000   0.0000000000  -0.0163846604
       2   H  -0.0019912273  -0.0000000000   0.0081923302
       3   H   0.0019912273  -0.0000000000   0.0081923302
Value of the MolecularEnergy: -396.8241587125


  Gradient of the MolecularEnergy:
      1   -0.0135458053
      2    0.0075615792

  Function Parameters:
    value_accuracy    = 2.264804e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.264804e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2S
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     S [    0.0000000000     0.0000000000     0.5802901601]
         2     H [    0.9900398836     0.0000000000    -0.2851450800]
         3     H [   -0.9900398836    -0.0000000000    -0.2851450800]
      }
    )
    Atomic Masses:
       31.97207    1.00783    1.00783

    Bonds:
      STRE       s1     1.31497    1    2         S-H
      STRE       s2     1.31497    1    3         S-H
    Bends:
      BEND       b1    97.68387    2    1    3      H-S-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 29
    nshell = 12
    nprim  = 19
    name = "3-21++G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    S   -0.219118  5.719759  10.470092  0.029267
      2    H    0.109559  0.890441
      3    H    0.109559  0.890441

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_h2sscf321ppgsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.29 0.31
  NAO:                        0.02 0.02
  calc:                       0.18 0.19
    compute gradient:         0.05 0.05
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.04 0.04
        contribution:         0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        setup:                0.02 0.01
    vector:                   0.13 0.14
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.02 0.01
      fock:                   0.10 0.11
        accum:                0.00 0.00
        ao_gmat:              0.04 0.06
          start thread:       0.04 0.06
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.03 0.02
        sum:                  0.00 0.00
        symm:                 0.01 0.02
  input:                      0.09 0.11
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:37:32 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscf321ppgsc2v.qci0000644001335200001440000000431610250460732023565 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
3-21++G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscf431gc2v.in0000644001335200001440000000274410250460732022701 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     S     [     0.000000000000     0.000000000000     0.580290160100 ]
     H     [     0.990039883600     0.000000000000    -0.285145080000 ]
     H     [    -0.990039883600     0.000000000000    -0.285145080000 ]
  }
)
% basis set specification
basis: (
  name = "4-31G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscf431gc2v.out0000644001335200001440000002030710250460732023075 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n93
  Start Time: Sun Jan  9 18:47:47 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/4-31g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     3     2
      Maximum orthogonalization residual = 1.85534
      Minimum orthogonalization residual = 0.317269
      docc = [ 5 0 2 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =   13.1448202884

                      2797 integrals
      iter     1 energy = -394.0807044144 delta = 7.53776e-01
                      2795 integrals
      iter     2 energy = -394.3040167919 delta = 1.64378e-01
                      2797 integrals
      iter     3 energy = -394.3098964833 delta = 2.85771e-02
                      2796 integrals
      iter     4 energy = -394.3101780191 delta = 7.47406e-03
                      2797 integrals
      iter     5 energy = -394.3101840977 delta = 8.97384e-04
                      2796 integrals
      iter     6 energy = -394.3101841923 delta = 1.51716e-04
                      2797 integrals
      iter     7 energy = -394.3101842184 delta = 3.01669e-06

      HOMO is     2  B2 =  -0.277644
      LUMO is     3  B1 =   0.498034

      total scf energy = -394.3101842184

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):             9     0     5     3
        Maximum orthogonalization residual = 3.24546
        Minimum orthogonalization residual = 0.0476061
        The number of electrons in the projected density = 17.958

  docc = [ 5 0 2 2 ]
  nbasis = 17

  Molecular formula H2S

  MPQC options:
    matrixkit     = 
    filename      = basis2_h2sscf431gc2v
    restart_file  = basis2_h2sscf431gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 30332 bytes
  integral cache = 31967220 bytes
  nuclear repulsion energy =   13.1448202884

                 11284 integrals
  iter     1 energy = -398.0050207515 delta = 4.32380e-01
                 11286 integrals
  iter     2 energy = -398.1930390602 delta = 8.10401e-02
                 11269 integrals
  iter     3 energy = -398.2019274354 delta = 1.70054e-02
                 11286 integrals
  iter     4 energy = -398.2026181982 delta = 4.89955e-03
                 11281 integrals
  iter     5 energy = -398.2026696378 delta = 1.41594e-03
                 11286 integrals
  iter     6 energy = -398.2026702006 delta = 1.75069e-04
                 11269 integrals
  iter     7 energy = -398.2026702118 delta = 1.80906e-05
                 11286 integrals
  iter     8 energy = -398.2026702081 delta = 3.86729e-06
                 11282 integrals
  iter     9 energy = -398.2026702081 delta = 1.22148e-06
                 11286 integrals
  iter    10 energy = -398.2026702081 delta = 5.97214e-08

  HOMO is     2  B2 =  -0.386971
  LUMO is     6  A1 =   0.189477

  total scf energy = -398.2026702081

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   S  -0.0000000000   0.0000000000  -0.0286669272
       2   H  -0.0132077403  -0.0000000000   0.0143334636
       3   H   0.0132077403  -0.0000000000   0.0143334636
Value of the MolecularEnergy: -398.2026702081


  Gradient of the MolecularEnergy:
      1   -0.0273706450
      2   -0.0053878150

  Function Parameters:
    value_accuracy    = 9.757658e-09 (1.000000e-08) (computed)
    gradient_accuracy = 9.757658e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2S
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     S [    0.0000000000     0.0000000000     0.5802901601]
         2     H [    0.9900398836     0.0000000000    -0.2851450800]
         3     H [   -0.9900398836    -0.0000000000    -0.2851450800]
      }
    )
    Atomic Masses:
       31.97207    1.00783    1.00783

    Bonds:
      STRE       s1     1.31497    1    2         S-H
      STRE       s2     1.31497    1    3         S-H
    Bends:
      BEND       b1    97.68387    2    1    3      H-S-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 17
    nshell = 8
    nprim  = 20
    name = "4-31G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    S   -0.300632  5.724707  10.575925
      2    H    0.150316  0.849684
      3    H    0.150316  0.849684

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_h2sscf431gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.21 0.22
  NAO:                        0.01 0.01
  calc:                       0.11 0.11
    compute gradient:         0.05 0.04
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.04 0.03
        contribution:         0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        setup:                0.02 0.02
    vector:                   0.06 0.07
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.06 0.05
        accum:                0.00 0.00
        ao_gmat:              0.01 0.02
          start thread:       0.01 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.05 0.01
  input:                      0.09 0.10
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:47:47 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscf431gc2v.qci0000644001335200001440000000431310250460732023041 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
4-31G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscf6311gc2v.in0000644001335200001440000000274510250460732022765 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     S     [     0.000000000000     0.000000000000     0.580290160100 ]
     H     [     0.990039883600     0.000000000000    -0.285145080000 ]
     H     [    -0.990039883600     0.000000000000    -0.285145080000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscf6311gc2v.out0000644001335200001440000002060510250460732023161 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n126
  Start Time: Sun Jan  9 18:37:42 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     3     2
      Maximum orthogonalization residual = 1.85534
      Minimum orthogonalization residual = 0.317269
      docc = [ 5 0 2 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =   13.1448202884

                      2797 integrals
      iter     1 energy = -394.0807044144 delta = 7.53776e-01
                      2795 integrals
      iter     2 energy = -394.3040167919 delta = 1.64378e-01
                      2797 integrals
      iter     3 energy = -394.3098964833 delta = 2.85771e-02
                      2796 integrals
      iter     4 energy = -394.3101780191 delta = 7.47406e-03
                      2797 integrals
      iter     5 energy = -394.3101840977 delta = 8.97384e-04
                      2796 integrals
      iter     6 energy = -394.3101841923 delta = 1.51716e-04
                      2797 integrals
      iter     7 energy = -394.3101842184 delta = 3.01669e-06

      HOMO is     2  B2 =  -0.277644
      LUMO is     3  B1 =   0.498034

      total scf energy = -394.3101842184

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            14     0     8     5
        Maximum orthogonalization residual = 4.28936
        Minimum orthogonalization residual = 0.0267749
        The number of electrons in the projected density = 17.9849

  docc = [ 5 0 2 2 ]
  nbasis = 27

  Molecular formula H2S

  MPQC options:
    matrixkit     = 
    filename      = basis2_h2sscf6311gc2v
    restart_file  = basis2_h2sscf6311gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 62433 bytes
  integral cache = 31931519 bytes
  nuclear repulsion energy =   13.1448202884

                 53377 integrals
  iter     1 energy = -398.1312507031 delta = 2.04065e-01
                 54732 integrals
  iter     2 energy = -398.6431586240 delta = 4.16142e-02
                 53783 integrals
  iter     3 energy = -398.6521835008 delta = 1.18470e-02
                 54978 integrals
  iter     4 energy = -398.6530904502 delta = 3.26096e-03
                 54125 integrals
  iter     5 energy = -398.6531913322 delta = 1.10704e-03
                 53544 integrals
  iter     6 energy = -398.6532065648 delta = 4.31486e-04
                 55024 integrals
  iter     7 energy = -398.6532078262 delta = 1.45952e-04
                 53510 integrals
  iter     8 energy = -398.6532078678 delta = 2.59214e-05
                 55029 integrals
  iter     9 energy = -398.6532078692 delta = 3.95069e-06
                 53159 integrals
  iter    10 energy = -398.6532078692 delta = 5.06230e-07
                 55029 integrals
  iter    11 energy = -398.6532078692 delta = 1.58690e-07
                 53258 integrals
  iter    12 energy = -398.6532078692 delta = 2.15831e-08

  HOMO is     2  B2 =  -0.391994
  LUMO is     6  A1 =   0.125841

  total scf energy = -398.6532078692

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   S   0.0000000000   0.0000000000  -0.0366889040
       2   H  -0.0178854329  -0.0000000000   0.0183444520
       3   H   0.0178854329  -0.0000000000   0.0183444520
Value of the MolecularEnergy: -398.6532078692


  Gradient of the MolecularEnergy:
      1   -0.0354004654
      2   -0.0087751512

  Function Parameters:
    value_accuracy    = 2.462903e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.462903e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2S
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     S [    0.0000000000     0.0000000000     0.5802901601]
         2     H [    0.9900398836     0.0000000000    -0.2851450800]
         3     H [   -0.9900398836    -0.0000000000    -0.2851450800]
      }
    )
    Atomic Masses:
       31.97207    1.00783    1.00783

    Bonds:
      STRE       s1     1.31497    1    2         S-H
      STRE       s2     1.31497    1    3         S-H
    Bends:
      BEND       b1    97.68387    2    1    3      H-S-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 27
    nshell = 17
    nprim  = 32
    name = "6-311G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    S   -0.243255  5.740473  10.502782
      2    H    0.121627  0.878373
      3    H    0.121627  0.878373

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_h2sscf6311gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.43 0.43
  NAO:                        0.03 0.02
  calc:                       0.30 0.30
    compute gradient:         0.08 0.09
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.07 0.07
        contribution:         0.05 0.05
          start thread:       0.05 0.05
          stop thread:        0.00 0.00
        setup:                0.02 0.02
    vector:                   0.21 0.21
      density:                0.01 0.00
      evals:                  0.01 0.01
      extrap:                 0.00 0.01
      fock:                   0.18 0.18
        accum:                0.00 0.00
        ao_gmat:              0.14 0.13
          start thread:       0.14 0.13
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.03
  input:                      0.10 0.11
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.03 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:37:42 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscf6311gc2v.qci0000644001335200001440000000431410250460732023125 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-311G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscf6311gsc2v.in0000644001335200001440000000274610250460732023151 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     S     [     0.000000000000     0.000000000000     0.580290160100 ]
     H     [     0.990039883600     0.000000000000    -0.285145080000 ]
     H     [    -0.990039883600     0.000000000000    -0.285145080000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscf6311gsc2v.out0000644001335200001440000002063710250460732023351 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n104
  Start Time: Sun Jan  9 18:48:03 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     3     2
      Maximum orthogonalization residual = 1.85534
      Minimum orthogonalization residual = 0.317269
      docc = [ 5 0 2 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =   13.1448202884

                      2797 integrals
      iter     1 energy = -394.0807044144 delta = 7.53776e-01
                      2795 integrals
      iter     2 energy = -394.3040167919 delta = 1.64378e-01
                      2797 integrals
      iter     3 energy = -394.3098964833 delta = 2.85771e-02
                      2796 integrals
      iter     4 energy = -394.3101780191 delta = 7.47406e-03
                      2797 integrals
      iter     5 energy = -394.3101840977 delta = 8.97384e-04
                      2796 integrals
      iter     6 energy = -394.3101841923 delta = 1.51716e-04
                      2797 integrals
      iter     7 energy = -394.3101842184 delta = 3.01669e-06

      HOMO is     2  B2 =  -0.277644
      LUMO is     3  B1 =   0.498034

      total scf energy = -394.3101842184

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            16     1     9     6
        Maximum orthogonalization residual = 4.29653
        Minimum orthogonalization residual = 0.0266606
        The number of electrons in the projected density = 17.9849

  docc = [ 5 0 2 2 ]
  nbasis = 32

  Molecular formula H2S

  MPQC options:
    matrixkit     = 
    filename      = basis2_h2sscf6311gsc2v
    restart_file  = basis2_h2sscf6311gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 141835 bytes
  integral cache = 31849717 bytes
  nuclear repulsion energy =   13.1448202884

                108472 integrals
  iter     1 energy = -398.1318830177 delta = 1.72650e-01
                113895 integrals
  iter     2 energy = -398.6776577567 delta = 3.53550e-02
                112525 integrals
  iter     3 energy = -398.6884632277 delta = 1.00834e-02
                114183 integrals
  iter     4 energy = -398.6895297474 delta = 2.83844e-03
                112154 integrals
  iter     5 energy = -398.6896575047 delta = 1.02204e-03
                110349 integrals
  iter     6 energy = -398.6896743514 delta = 3.71661e-04
                114304 integrals
  iter     7 energy = -398.6896758313 delta = 1.30822e-04
                111631 integrals
  iter     8 energy = -398.6896758715 delta = 2.09127e-05
                114304 integrals
  iter     9 energy = -398.6896758718 delta = 3.05776e-06
                110321 integrals
  iter    10 energy = -398.6896758718 delta = 4.63837e-07
                114304 integrals
  iter    11 energy = -398.6896758718 delta = 1.01197e-07
                111179 integrals
  iter    12 energy = -398.6896758718 delta = 1.44671e-08

  HOMO is     2  B2 =  -0.384775
  LUMO is     6  A1 =   0.131559

  total scf energy = -398.6896758718

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   S   0.0000000000   0.0000000000  -0.0193659041
       2   H  -0.0035631658  -0.0000000000   0.0096829521
       3   H   0.0035631658  -0.0000000000   0.0096829521
Value of the MolecularEnergy: -398.6896758718


  Gradient of the MolecularEnergy:
      1   -0.0164671298
      2    0.0066214274

  Function Parameters:
    value_accuracy    = 2.315590e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.315590e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2S
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     S [    0.0000000000     0.0000000000     0.5802901601]
         2     H [    0.9900398836     0.0000000000    -0.2851450800]
         3     H [   -0.9900398836    -0.0000000000    -0.2851450800]
      }
    )
    Atomic Masses:
       31.97207    1.00783    1.00783

    Bonds:
      STRE       s1     1.31497    1    2         S-H
      STRE       s2     1.31497    1    3         S-H
    Bends:
      BEND       b1    97.68387    2    1    3      H-S-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 32
    nshell = 18
    nprim  = 33
    name = "6-311G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    S   -0.206382  5.728919  10.454177  0.023287
      2    H    0.103191  0.896809
      3    H    0.103191  0.896809

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_h2sscf6311gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.56 0.56
  NAO:                        0.03 0.03
  calc:                       0.42 0.42
    compute gradient:         0.11 0.12
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.01
      two electron gradient:  0.10 0.10
        contribution:         0.07 0.07
          start thread:       0.07 0.07
          stop thread:        0.00 0.00
        setup:                0.03 0.02
    vector:                   0.31 0.31
      density:                0.00 0.00
      evals:                  0.02 0.01
      extrap:                 0.01 0.01
      fock:                   0.26 0.27
        accum:                0.00 0.00
        ao_gmat:              0.19 0.21
          start thread:       0.19 0.20
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.02
        sum:                  0.00 0.00
        symm:                 0.05 0.03
  input:                      0.11 0.11
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.03 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:48:03 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscf6311gsc2v.qci0000644001335200001440000000431510250460732023311 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-311G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscf6311gssc2v.in0000644001335200001440000000274710250460732023335 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     S     [     0.000000000000     0.000000000000     0.580290160100 ]
     H     [     0.990039883600     0.000000000000    -0.285145080000 ]
     H     [    -0.990039883600     0.000000000000    -0.285145080000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscf6311gssc2v.out0000644001335200001440000002067010250460732023531 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n125
  Start Time: Sun Jan  9 18:37:48 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311gSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     3     2
      Maximum orthogonalization residual = 1.85534
      Minimum orthogonalization residual = 0.317269
      docc = [ 5 0 2 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =   13.1448202884

                      2797 integrals
      iter     1 energy = -394.0807044144 delta = 7.53776e-01
                      2795 integrals
      iter     2 energy = -394.3040167919 delta = 1.64378e-01
                      2797 integrals
      iter     3 energy = -394.3098964833 delta = 2.85771e-02
                      2796 integrals
      iter     4 energy = -394.3101780191 delta = 7.47406e-03
                      2797 integrals
      iter     5 energy = -394.3101840977 delta = 8.97384e-04
                      2796 integrals
      iter     6 energy = -394.3101841923 delta = 1.51716e-04
                      2797 integrals
      iter     7 energy = -394.3101842184 delta = 3.01669e-06

      HOMO is     2  B2 =  -0.277644
      LUMO is     3  B1 =   0.498034

      total scf energy = -394.3101842184

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            18     2    11     7
        Maximum orthogonalization residual = 4.36999
        Minimum orthogonalization residual = 0.0266087
        The number of electrons in the projected density = 17.9851

  docc = [ 5 0 2 2 ]
  nbasis = 38

  Molecular formula H2S

  MPQC options:
    matrixkit     = 
    filename      = basis2_h2sscf6311gssc2v
    restart_file  = basis2_h2sscf6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 149506 bytes
  integral cache = 31838638 bytes
  nuclear repulsion energy =   13.1448202884

                179096 integrals
  iter     1 energy = -398.1338717614 delta = 1.45062e-01
                188652 integrals
  iter     2 energy = -398.6877414582 delta = 2.99326e-02
                185653 integrals
  iter     3 energy = -398.6992828330 delta = 8.39366e-03
                189303 integrals
  iter     4 energy = -398.7004347723 delta = 2.45921e-03
                184874 integrals
  iter     5 energy = -398.7005748885 delta = 9.02187e-04
                181579 integrals
  iter     6 energy = -398.7005932987 delta = 3.28407e-04
                189433 integrals
  iter     7 energy = -398.7005949786 delta = 1.20405e-04
                184323 integrals
  iter     8 energy = -398.7005950210 delta = 1.77272e-05
                189433 integrals
  iter     9 energy = -398.7005950188 delta = 2.38070e-06
                182831 integrals
  iter    10 energy = -398.7005950188 delta = 4.29833e-07
                189433 integrals
  iter    11 energy = -398.7005950189 delta = 1.04333e-07
                183142 integrals
  iter    12 energy = -398.7005950189 delta = 1.10832e-08

  HOMO is     2  B2 =  -0.384822
  LUMO is     6  A1 =   0.132702

  total scf energy = -398.7005950189

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   S   0.0000000000   0.0000000000  -0.0194460554
       2   H  -0.0038391007  -0.0000000000   0.0097230277
       3   H   0.0038391007  -0.0000000000   0.0097230277
Value of the MolecularEnergy: -398.7005950189


  Gradient of the MolecularEnergy:
      1   -0.0166338789
      2    0.0061487508

  Function Parameters:
    value_accuracy    = 2.665952e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.665952e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2S
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     S [    0.0000000000     0.0000000000     0.5802901601]
         2     H [    0.9900398836     0.0000000000    -0.2851450800]
         3     H [   -0.9900398836    -0.0000000000    -0.2851450800]
      }
    )
    Atomic Masses:
       31.97207    1.00783    1.00783

    Bonds:
      STRE       s1     1.31497    1    2         S-H
      STRE       s2     1.31497    1    3         S-H
    Bends:
      BEND       b1    97.68387    2    1    3      H-S-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 38
    nshell = 20
    nprim  = 35
    name = "6-311G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    S   -0.212551  5.726335  10.467679  0.018537
      2    H    0.106275  0.887334  0.006391
      3    H    0.106275  0.887334  0.006391

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_h2sscf6311gssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.77 0.78
  NAO:                        0.04 0.04
  calc:                       0.61 0.62
    compute gradient:         0.19 0.19
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  0.17 0.17
        contribution:         0.14 0.14
          start thread:       0.14 0.14
          stop thread:        0.00 0.00
        setup:                0.03 0.03
    vector:                   0.42 0.42
      density:                0.01 0.00
      evals:                  0.01 0.01
      extrap:                 0.00 0.01
      fock:                   0.39 0.39
        accum:                0.00 0.00
        ao_gmat:              0.32 0.31
          start thread:       0.32 0.31
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.01
        setup:                0.02 0.03
        sum:                  0.00 0.00
        symm:                 0.04 0.04
  input:                      0.12 0.13
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:37:49 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscf6311gssc2v.qci0000644001335200001440000000431610250460732023475 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-311G**
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscf631gc2v.in0000644001335200001440000000274410250460732022703 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     S     [     0.000000000000     0.000000000000     0.580290160100 ]
     H     [     0.990039883600     0.000000000000    -0.285145080000 ]
     H     [    -0.990039883600     0.000000000000    -0.285145080000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscf631gc2v.out0000644001335200001440000002044310250460732023100 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n110
  Start Time: Sun Jan  9 18:48:39 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     3     2
      Maximum orthogonalization residual = 1.85534
      Minimum orthogonalization residual = 0.317269
      docc = [ 5 0 2 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =   13.1448202884

                      2797 integrals
      iter     1 energy = -394.0807044144 delta = 7.53776e-01
                      2795 integrals
      iter     2 energy = -394.3040167919 delta = 1.64378e-01
                      2797 integrals
      iter     3 energy = -394.3098964833 delta = 2.85771e-02
                      2796 integrals
      iter     4 energy = -394.3101780191 delta = 7.47406e-03
                      2797 integrals
      iter     5 energy = -394.3101840977 delta = 8.97384e-04
                      2796 integrals
      iter     6 energy = -394.3101841923 delta = 1.51716e-04
                      2797 integrals
      iter     7 energy = -394.3101842184 delta = 3.01669e-06

      HOMO is     2  B2 =  -0.277644
      LUMO is     3  B1 =   0.498034

      total scf energy = -394.3101842184

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):             9     0     5     3
        Maximum orthogonalization residual = 3.40572
        Minimum orthogonalization residual = 0.0319591
        The number of electrons in the projected density = 17.969

  docc = [ 5 0 2 2 ]
  nbasis = 17

  Molecular formula H2S

  MPQC options:
    matrixkit     = 
    filename      = basis2_h2sscf631gc2v
    restart_file  = basis2_h2sscf631gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 40188 bytes
  integral cache = 31957364 bytes
  nuclear repulsion energy =   13.1448202884

                 11284 integrals
  iter     1 energy = -398.4629401733 delta = 4.61462e-01
                 11286 integrals
  iter     2 energy = -398.6166793231 delta = 9.18362e-02
                 11277 integrals
  iter     3 energy = -398.6250403794 delta = 1.76497e-02
                 11286 integrals
  iter     4 energy = -398.6259575591 delta = 6.85883e-03
                 11282 integrals
  iter     5 energy = -398.6260364690 delta = 2.17660e-03
                 11286 integrals
  iter     6 energy = -398.6260375851 delta = 2.92753e-04
                 11261 integrals
  iter     7 energy = -398.6260375993 delta = 3.06052e-05
                 11286 integrals
  iter     8 energy = -398.6260375997 delta = 5.05015e-06
                 11282 integrals
  iter     9 energy = -398.6260375997 delta = 1.38199e-06
                 11286 integrals
  iter    10 energy = -398.6260375997 delta = 1.63888e-07
                 11270 integrals
  iter    11 energy = -398.6260375997 delta = 1.67829e-08

  HOMO is     2  B2 =  -0.391078
  LUMO is     3  B1 =   0.186044

  total scf energy = -398.6260375997

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   S  -0.0000000000   0.0000000000  -0.0298985555
       2   H  -0.0149437176  -0.0000000000   0.0149492778
       3   H   0.0149437176  -0.0000000000   0.0149492778
Value of the MolecularEnergy: -398.6260375997


  Gradient of the MolecularEnergy:
      1   -0.0289876858
      2   -0.0078566083

  Function Parameters:
    value_accuracy    = 1.971039e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.971039e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2S
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     S [    0.0000000000     0.0000000000     0.5802901601]
         2     H [    0.9900398836     0.0000000000    -0.2851450800]
         3     H [   -0.9900398836    -0.0000000000    -0.2851450800]
      }
    )
    Atomic Masses:
       31.97207    1.00783    1.00783

    Bonds:
      STRE       s1     1.31497    1    2         S-H
      STRE       s2     1.31497    1    3         S-H
    Bends:
      BEND       b1    97.68387    2    1    3      H-S-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 17
    nshell = 8
    nprim  = 24
    name = "6-31G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    S   -0.301886  5.724297  10.577589
      2    H    0.150943  0.849057
      3    H    0.150943  0.849057

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_h2sscf631gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.34 0.36
  NAO:                        0.01 0.01
  calc:                       0.24 0.24
    compute gradient:         0.09 0.09
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.08 0.08
        contribution:         0.03 0.03
          start thread:       0.03 0.03
          stop thread:        0.00 0.00
        setup:                0.05 0.05
    vector:                   0.15 0.15
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.14 0.12
        accum:                0.00 0.00
        ao_gmat:              0.10 0.10
          start thread:       0.10 0.10
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.04 0.01
  input:                      0.09 0.12
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sun Jan  9 18:48:40 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscf631gc2v.qci0000644001335200001440000000431310250460732023043 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscf631gsc2v.in0000644001335200001440000000274510250460732023067 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     S     [     0.000000000000     0.000000000000     0.580290160100 ]
     H     [     0.990039883600     0.000000000000    -0.285145080000 ]
     H     [    -0.990039883600     0.000000000000    -0.285145080000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscf631gsc2v.out0000644001335200001440000002047610250460732023271 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n113
  Start Time: Sun Jan  9 18:48:44 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     3     2
      Maximum orthogonalization residual = 1.85534
      Minimum orthogonalization residual = 0.317269
      docc = [ 5 0 2 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =   13.1448202884

                      2797 integrals
      iter     1 energy = -394.0807044144 delta = 7.53776e-01
                      2795 integrals
      iter     2 energy = -394.3040167919 delta = 1.64378e-01
                      2797 integrals
      iter     3 energy = -394.3098964833 delta = 2.85771e-02
                      2796 integrals
      iter     4 energy = -394.3101780191 delta = 7.47406e-03
                      2797 integrals
      iter     5 energy = -394.3101840977 delta = 8.97384e-04
                      2796 integrals
      iter     6 energy = -394.3101841923 delta = 1.51716e-04
                      2797 integrals
      iter     7 energy = -394.3101842184 delta = 3.01669e-06

      HOMO is     2  B2 =  -0.277644
      LUMO is     3  B1 =   0.498034

      total scf energy = -394.3101842184

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            12     1     6     4
        Maximum orthogonalization residual = 4.47952
        Minimum orthogonalization residual = 0.0152013
        The number of electrons in the projected density = 17.9719

  docc = [ 5 0 2 2 ]
  nbasis = 23

  Molecular formula H2S

  MPQC options:
    matrixkit     = 
    filename      = basis2_h2sscf631gsc2v
    restart_file  = basis2_h2sscf631gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 132965 bytes
  integral cache = 31862619 bytes
  nuclear repulsion energy =   13.1448202884

                 39018 integrals
  iter     1 energy = -398.4407897592 delta = 3.42575e-01
                 39024 integrals
  iter     2 energy = -398.6556294637 delta = 7.42576e-02
                 38972 integrals
  iter     3 energy = -398.6656645845 delta = 1.60313e-02
                 39024 integrals
  iter     4 energy = -398.6667107252 delta = 5.18335e-03
                 38972 integrals
  iter     5 energy = -398.6668286391 delta = 1.84286e-03
                 39024 integrals
  iter     6 energy = -398.6668326602 delta = 4.08873e-04
                 39024 integrals
  iter     7 energy = -398.6668327113 delta = 3.72272e-05
                 38972 integrals
  iter     8 energy = -398.6668327145 delta = 1.00788e-05
                 39024 integrals
  iter     9 energy = -398.6668327146 delta = 3.00965e-06
                 38972 integrals
  iter    10 energy = -398.6668327146 delta = 4.94092e-07
                 39024 integrals
  iter    11 energy = -398.6668327146 delta = 8.11160e-08

  HOMO is     2  B2 =  -0.383489
  LUMO is     3  B1 =   0.179716

  total scf energy = -398.6668327146

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   S   0.0000000000   0.0000000000  -0.0159794015
       2   H  -0.0017335192  -0.0000000000   0.0079897008
       3   H   0.0017335192  -0.0000000000   0.0079897008
Value of the MolecularEnergy: -398.6668327146


  Gradient of the MolecularEnergy:
      1   -0.0131320729
      2    0.0077736716

  Function Parameters:
    value_accuracy    = 9.751646e-09 (1.000000e-08) (computed)
    gradient_accuracy = 9.751646e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2S
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     S [    0.0000000000     0.0000000000     0.5802901601]
         2     H [    0.9900398836     0.0000000000    -0.2851450800]
         3     H [   -0.9900398836    -0.0000000000    -0.2851450800]
      }
    )
    Atomic Masses:
       31.97207    1.00783    1.00783

    Bonds:
      STRE       s1     1.31497    1    2         S-H
      STRE       s2     1.31497    1    3         S-H
    Bends:
      BEND       b1    97.68387    2    1    3      H-S-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 23
    nshell = 9
    nprim  = 25
    name = "6-31G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    S   -0.263070  5.712582  10.521589  0.028899
      2    H    0.131535  0.868465
      3    H    0.131535  0.868465

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_h2sscf631gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.40 0.41
  NAO:                        0.01 0.01
  calc:                       0.29 0.29
    compute gradient:         0.11 0.10
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.09 0.09
        contribution:         0.04 0.03
          start thread:       0.04 0.03
          stop thread:        0.00 0.00
        setup:                0.05 0.06
    vector:                   0.18 0.18
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   0.16 0.15
        accum:                0.00 0.00
        ao_gmat:              0.12 0.12
          start thread:       0.12 0.12
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.10 0.11
    vector:                   0.03 0.03
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:48:45 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscf631gsc2v.qci0000644001335200001440000000431410250460732023227 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscf631gssc2v.in0000644001335200001440000000274610250460732023253 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     S     [     0.000000000000     0.000000000000     0.580290160100 ]
     H     [     0.990039883600     0.000000000000    -0.285145080000 ]
     H     [    -0.990039883600     0.000000000000    -0.285145080000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscf631gssc2v.out0000644001335200001440000002052710250460732023451 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n124
  Start Time: Sun Jan  9 18:37:33 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     3     2
      Maximum orthogonalization residual = 1.85534
      Minimum orthogonalization residual = 0.317269
      docc = [ 5 0 2 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =   13.1448202884

                      2797 integrals
      iter     1 energy = -394.0807044144 delta = 7.53776e-01
                      2795 integrals
      iter     2 energy = -394.3040167919 delta = 1.64378e-01
                      2797 integrals
      iter     3 energy = -394.3098964833 delta = 2.85771e-02
                      2796 integrals
      iter     4 energy = -394.3101780191 delta = 7.47406e-03
                      2797 integrals
      iter     5 energy = -394.3101840977 delta = 8.97384e-04
                      2796 integrals
      iter     6 energy = -394.3101841923 delta = 1.51716e-04
                      2797 integrals
      iter     7 energy = -394.3101842184 delta = 3.01669e-06

      HOMO is     2  B2 =  -0.277644
      LUMO is     3  B1 =   0.498034

      total scf energy = -394.3101842184

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            14     2     8     5
        Maximum orthogonalization residual = 4.54976
        Minimum orthogonalization residual = 0.0145264
        The number of electrons in the projected density = 17.972

  docc = [ 5 0 2 2 ]
  nbasis = 29

  Molecular formula H2S

  MPQC options:
    matrixkit     = 
    filename      = basis2_h2sscf631gssc2v
    restart_file  = basis2_h2sscf631gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 138826 bytes
  integral cache = 31854214 bytes
  nuclear repulsion energy =   13.1448202884

                 72186 integrals
  iter     1 energy = -398.4393511006 delta = 2.72951e-01
                 73152 integrals
  iter     2 energy = -398.6628377421 delta = 5.91628e-02
                 72794 integrals
  iter     3 energy = -398.6733041373 delta = 1.29536e-02
                 73170 integrals
  iter     4 energy = -398.6744083980 delta = 4.18023e-03
                 72656 integrals
  iter     5 energy = -398.6745276741 delta = 1.47443e-03
                 73278 integrals
  iter     6 energy = -398.6745319990 delta = 3.43476e-04
                 73278 integrals
  iter     7 energy = -398.6745320518 delta = 2.85222e-05
                 72890 integrals
  iter     8 energy = -398.6745320556 delta = 8.84381e-06
                 73278 integrals
  iter     9 energy = -398.6745320557 delta = 2.64576e-06
                 72662 integrals
  iter    10 energy = -398.6745320557 delta = 4.31330e-07
                 73278 integrals
  iter    11 energy = -398.6745320557 delta = 8.71639e-08

  HOMO is     2  B2 =  -0.383443
  LUMO is     3  B1 =   0.180965

  total scf energy = -398.6745320557

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   S   0.0000000000   0.0000000000  -0.0162527511
       2   H  -0.0021978473  -0.0000000000   0.0081263756
       3   H   0.0021978473  -0.0000000000   0.0081263756
Value of the MolecularEnergy: -398.6745320557


  Gradient of the MolecularEnergy:
      1   -0.0135207991
      2    0.0070744054

  Function Parameters:
    value_accuracy    = 8.065613e-09 (1.000000e-08) (computed)
    gradient_accuracy = 8.065613e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2S
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     S [    0.0000000000     0.0000000000     0.5802901601]
         2     H [    0.9900398836     0.0000000000    -0.2851450800]
         3     H [   -0.9900398836    -0.0000000000    -0.2851450800]
      }
    )
    Atomic Masses:
       31.97207    1.00783    1.00783

    Bonds:
      STRE       s1     1.31497    1    2         S-H
      STRE       s2     1.31497    1    3         S-H
    Bends:
      BEND       b1    97.68387    2    1    3      H-S-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 29
    nshell = 11
    nprim  = 27
    name = "6-31G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    S   -0.271749  5.711814  10.533111  0.026824
      2    H    0.135874  0.860986  0.003140
      3    H    0.135874  0.860986  0.003140

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_h2sscf631gssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.50 0.50
  NAO:                        0.01 0.02
  calc:                       0.37 0.37
    compute gradient:         0.15 0.15
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.13 0.13
        contribution:         0.07 0.07
          start thread:       0.07 0.07
          stop thread:        0.00 0.00
        setup:                0.06 0.06
    vector:                   0.22 0.22
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.19 0.19
        accum:                0.00 0.00
        ao_gmat:              0.15 0.15
          start thread:       0.14 0.15
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.02
        sum:                  0.00 0.00
        symm:                 0.03 0.02
  input:                      0.12 0.11
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sun Jan  9 18:37:34 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscf631gssc2v.qci0000644001335200001440000000431510250460732023413 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31G**
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscf631ppgc2v.in0000644001335200001440000000274610250460732023245 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     S     [     0.000000000000     0.000000000000     0.580290160100 ]
     H     [     0.990039883600     0.000000000000    -0.285145080000 ]
     H     [    -0.990039883600     0.000000000000    -0.285145080000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscf631ppgc2v.out0000644001335200001440000002046010250460732023437 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n118
  Start Time: Sun Jan  9 18:48:30 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPg.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     3     2
      Maximum orthogonalization residual = 1.85534
      Minimum orthogonalization residual = 0.317269
      docc = [ 5 0 2 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =   13.1448202884

                      2797 integrals
      iter     1 energy = -394.0807044144 delta = 7.53776e-01
                      2795 integrals
      iter     2 energy = -394.3040167919 delta = 1.64378e-01
                      2797 integrals
      iter     3 energy = -394.3098964833 delta = 2.85771e-02
                      2796 integrals
      iter     4 energy = -394.3101780191 delta = 7.47406e-03
                      2797 integrals
      iter     5 energy = -394.3101840977 delta = 8.97384e-04
                      2796 integrals
      iter     6 energy = -394.3101841923 delta = 1.51716e-04
                      2797 integrals
      iter     7 energy = -394.3101842184 delta = 3.01669e-06

      HOMO is     2  B2 =  -0.277644
      LUMO is     3  B1 =   0.498034

      total scf energy = -394.3101842184

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            12     0     7     4
        Maximum orthogonalization residual = 5.19494
        Minimum orthogonalization residual = 0.00504473
        The number of electrons in the projected density = 17.9739

  docc = [ 5 0 2 2 ]
  nbasis = 23

  Molecular formula H2S

  MPQC options:
    matrixkit     = 
    filename      = basis2_h2sscf631ppgc2v
    restart_file  = basis2_h2sscf631ppgc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 48810 bytes
  integral cache = 31946774 bytes
  nuclear repulsion energy =   13.1448202884

                 32118 integrals
  iter     1 energy = -398.4613654163 delta = 3.45944e-01
                 32118 integrals
  iter     2 energy = -398.6171744701 delta = 7.25752e-02
                 32117 integrals
  iter     3 energy = -398.6258754673 delta = 1.90283e-02
                 32118 integrals
  iter     4 energy = -398.6269416480 delta = 4.91730e-03
                 32117 integrals
  iter     5 energy = -398.6270611123 delta = 1.94053e-03
                 32118 integrals
  iter     6 energy = -398.6270653218 delta = 3.11546e-04
                 32116 integrals
  iter     7 energy = -398.6270654543 delta = 6.34883e-05
                 32118 integrals
  iter     8 energy = -398.6270654564 delta = 7.48805e-06
                 32116 integrals
  iter     9 energy = -398.6270654564 delta = 1.37943e-06
                 32118 integrals
  iter    10 energy = -398.6270654564 delta = 1.89966e-07
                 32117 integrals
  iter    11 energy = -398.6270654564 delta = 4.03638e-08

  HOMO is     2  B2 =  -0.392442
  LUMO is     6  A1 =   0.037382

  total scf energy = -398.6270654564

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   S   0.0000000000   0.0000000000  -0.0301760693
       2   H  -0.0150639746  -0.0000000000   0.0150880346
       3   H   0.0150639746  -0.0000000000   0.0150880346
Value of the MolecularEnergy: -398.6270654564


  Gradient of the MolecularEnergy:
      1   -0.0292497810
      2   -0.0078942103

  Function Parameters:
    value_accuracy    = 4.819669e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.819669e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2S
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     S [    0.0000000000     0.0000000000     0.5802901601]
         2     H [    0.9900398836     0.0000000000    -0.2851450800]
         3     H [   -0.9900398836    -0.0000000000    -0.2851450800]
      }
    )
    Atomic Masses:
       31.97207    1.00783    1.00783

    Bonds:
      STRE       s1     1.31497    1    2         S-H
      STRE       s2     1.31497    1    3         S-H
    Bends:
      BEND       b1    97.68387    2    1    3      H-S-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 23
    nshell = 11
    nprim  = 27
    name = "6-31++G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    S   -0.267409  5.732495  10.534914
      2    H    0.133704  0.866296
      3    H    0.133704  0.866296

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_h2sscf631ppgc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.41 0.41
  NAO:                        0.01 0.01
  calc:                       0.30 0.30
    compute gradient:         0.11 0.11
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.10 0.10
        contribution:         0.05 0.05
          start thread:       0.05 0.05
          stop thread:        0.00 0.00
        setup:                0.05 0.05
    vector:                   0.19 0.18
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.16 0.16
        accum:                0.00 0.00
        ao_gmat:              0.12 0.12
          start thread:       0.12 0.12
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.02
  input:                      0.10 0.10
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sun Jan  9 18:48:30 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscf631ppgc2v.qci0000644001335200001440000000431510250460732023405 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31++G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscf631ppgsc2v.in0000644001335200001440000000274710250460732023431 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     S     [     0.000000000000     0.000000000000     0.580290160100 ]
     H     [     0.990039883600     0.000000000000    -0.285145080000 ]
     H     [    -0.990039883600     0.000000000000    -0.285145080000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscf631ppgsc2v.out0000644001335200001440000002064410250460732023626 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n93
  Start Time: Sun Jan  9 18:47:48 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPgS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     3     2
      Maximum orthogonalization residual = 1.85534
      Minimum orthogonalization residual = 0.317269
      docc = [ 5 0 2 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =   13.1448202884

                      2797 integrals
      iter     1 energy = -394.0807044144 delta = 7.53776e-01
                      2795 integrals
      iter     2 energy = -394.3040167919 delta = 1.64378e-01
                      2797 integrals
      iter     3 energy = -394.3098964833 delta = 2.85771e-02
                      2796 integrals
      iter     4 energy = -394.3101780191 delta = 7.47406e-03
                      2797 integrals
      iter     5 energy = -394.3101840977 delta = 8.97384e-04
                      2796 integrals
      iter     6 energy = -394.3101841923 delta = 1.51716e-04
                      2797 integrals
      iter     7 energy = -394.3101842184 delta = 3.01669e-06

      HOMO is     2  B2 =  -0.277644
      LUMO is     3  B1 =   0.498034

      total scf energy = -394.3101842184

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            15     1     8     5
        Maximum orthogonalization residual = 6.01946
        Minimum orthogonalization residual = 0.00502192
        The number of electrons in the projected density = 17.9764

  docc = [ 5 0 2 2 ]
  nbasis = 29

  Molecular formula H2S

  MPQC options:
    matrixkit     = 
    filename      = basis2_h2sscf631ppgsc2v
    restart_file  = basis2_h2sscf631ppgsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 141926 bytes
  integral cache = 31851114 bytes
  nuclear repulsion energy =   13.1448202884

                 84894 integrals
  iter     1 energy = -398.4409382393 delta = 2.74706e-01
                 84894 integrals
  iter     2 energy = -398.6558895256 delta = 6.10737e-02
                 84894 integrals
  iter     3 energy = -398.6663226362 delta = 1.54639e-02
                 84894 integrals
  iter     4 energy = -398.6675661220 delta = 4.08693e-03
                 84893 integrals
  iter     5 energy = -398.6677224781 delta = 1.65027e-03
                 84894 integrals
  iter     6 energy = -398.6677308138 delta = 3.63922e-04
                 84857 integrals
  iter     7 energy = -398.6677310452 delta = 5.91162e-05
                 84894 integrals
  iter     8 energy = -398.6677310532 delta = 1.15998e-05
                 84857 integrals
  iter     9 energy = -398.6677310535 delta = 2.45882e-06
                 84894 integrals
  iter    10 energy = -398.6677310535 delta = 3.59640e-07
                 84894 integrals
  iter    11 energy = -398.6677310535 delta = 1.57838e-07
                 84894 integrals
  iter    12 energy = -398.6677310535 delta = 1.71409e-08

  HOMO is     2  B2 =  -0.384926
  LUMO is     6  A1 =   0.040088

  total scf energy = -398.6677310535

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   S  -0.0000000000   0.0000000000  -0.0163065276
       2   H  -0.0019354057  -0.0000000000   0.0081532638
       3   H   0.0019354057  -0.0000000000   0.0081532638
Value of the MolecularEnergy: -398.6677310535


  Gradient of the MolecularEnergy:
      1   -0.0134637226
      2    0.0076142186

  Function Parameters:
    value_accuracy    = 2.986291e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.986291e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2S
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     S [    0.0000000000     0.0000000000     0.5802901601]
         2     H [    0.9900398836     0.0000000000    -0.2851450800]
         3     H [   -0.9900398836    -0.0000000000    -0.2851450800]
      }
    )
    Atomic Masses:
       31.97207    1.00783    1.00783

    Bonds:
      STRE       s1     1.31497    1    2         S-H
      STRE       s2     1.31497    1    3         S-H
    Bends:
      BEND       b1    97.68387    2    1    3      H-S-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 29
    nshell = 12
    nprim  = 28
    name = "6-31++G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    S   -0.230741  5.720739  10.481118  0.028884
      2    H    0.115370  0.884630
      3    H    0.115370  0.884630

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_h2sscf631ppgsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.52 0.52
  NAO:                        0.02 0.02
  calc:                       0.39 0.39
    compute gradient:         0.14 0.14
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.12 0.12
        contribution:         0.06 0.06
          start thread:       0.06 0.06
          stop thread:        0.00 0.00
        setup:                0.06 0.06
    vector:                   0.25 0.26
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.02 0.01
      fock:                   0.22 0.22
        accum:                0.00 0.00
        ao_gmat:              0.18 0.17
          start thread:       0.18 0.17
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.02
        sum:                  0.00 0.00
        symm:                 0.03 0.02
  input:                      0.11 0.11
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sun Jan  9 18:47:49 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscf631ppgsc2v.qci0000644001335200001440000000431610250460732023571 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31++G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscf631ppgssc2v.in0000644001335200001440000000275010250460732023606 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     S     [     0.000000000000     0.000000000000     0.580290160100 ]
     H     [     0.990039883600     0.000000000000    -0.285145080000 ]
     H     [    -0.990039883600     0.000000000000    -0.285145080000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscf631ppgssc2v.out0000644001335200001440000002067610250460732024016 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n106
  Start Time: Sun Jan  9 18:47:40 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPgSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     3     2
      Maximum orthogonalization residual = 1.85534
      Minimum orthogonalization residual = 0.317269
      docc = [ 5 0 2 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =   13.1448202884

                      2797 integrals
      iter     1 energy = -394.0807044144 delta = 7.53776e-01
                      2795 integrals
      iter     2 energy = -394.3040167919 delta = 1.64378e-01
                      2797 integrals
      iter     3 energy = -394.3098964833 delta = 2.85771e-02
                      2796 integrals
      iter     4 energy = -394.3101780191 delta = 7.47406e-03
                      2797 integrals
      iter     5 energy = -394.3101840977 delta = 8.97384e-04
                      2796 integrals
      iter     6 energy = -394.3101841923 delta = 1.51716e-04
                      2797 integrals
      iter     7 energy = -394.3101842184 delta = 3.01669e-06

      HOMO is     2  B2 =  -0.277644
      LUMO is     3  B1 =   0.498034

      total scf energy = -394.3101842184

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            17     2    10     6
        Maximum orthogonalization residual = 6.05356
        Minimum orthogonalization residual = 0.00500586
        The number of electrons in the projected density = 17.9765

  docc = [ 5 0 2 2 ]
  nbasis = 35

  Molecular formula H2S

  MPQC options:
    matrixkit     = 
    filename      = basis2_h2sscf631ppgssc2v
    restart_file  = basis2_h2sscf631ppgssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 148465 bytes
  integral cache = 31841455 bytes
  nuclear repulsion energy =   13.1448202884

                143904 integrals
  iter     1 energy = -398.4396087730 delta = 2.28334e-01
                145059 integrals
  iter     2 energy = -398.6631450298 delta = 5.05374e-02
                144888 integrals
  iter     3 energy = -398.6740411889 delta = 1.30135e-02
                145167 integrals
  iter     4 energy = -398.6753484739 delta = 3.46414e-03
                144878 integrals
  iter     5 energy = -398.6755071416 delta = 1.38392e-03
                145167 integrals
  iter     6 energy = -398.6755158330 delta = 3.11833e-04
                144713 integrals
  iter     7 energy = -398.6755160673 delta = 4.89130e-05
                145167 integrals
  iter     8 energy = -398.6755160737 delta = 1.00309e-05
                144944 integrals
  iter     9 energy = -398.6755160740 delta = 2.12622e-06
                145167 integrals
  iter    10 energy = -398.6755160740 delta = 2.91432e-07
                144972 integrals
  iter    11 energy = -398.6755160740 delta = 1.45063e-07
                145167 integrals
  iter    12 energy = -398.6755160740 delta = 1.51051e-08

  HOMO is     2  B2 =  -0.384970
  LUMO is     6  A1 =   0.039989

  total scf energy = -398.6755160740

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   S  -0.0000000000   0.0000000000  -0.0164100869
       2   H  -0.0023204510  -0.0000000000   0.0082050434
       3   H   0.0023204510  -0.0000000000   0.0082050434
Value of the MolecularEnergy: -398.6755160740


  Gradient of the MolecularEnergy:
      1   -0.0136899379
      2    0.0069488840

  Function Parameters:
    value_accuracy    = 2.699233e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.699233e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2S
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     S [    0.0000000000     0.0000000000     0.5802901601]
         2     H [    0.9900398836     0.0000000000    -0.2851450800]
         3     H [   -0.9900398836    -0.0000000000    -0.2851450800]
      }
    )
    Atomic Masses:
       31.97207    1.00783    1.00783

    Bonds:
      STRE       s1     1.31497    1    2         S-H
      STRE       s2     1.31497    1    3         S-H
    Bends:
      BEND       b1    97.68387    2    1    3      H-S-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 35
    nshell = 14
    nprim  = 30
    name = "6-31++G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    S   -0.239651  5.719762  10.493123  0.026766
      2    H    0.119826  0.877000  0.003175
      3    H    0.119826  0.877000  0.003175

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_h2sscf631ppgssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.67 0.67
  NAO:                        0.03 0.02
  calc:                       0.53 0.53
    compute gradient:         0.21 0.21
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  0.18 0.18
        contribution:         0.12 0.12
          start thread:       0.12 0.11
          stop thread:        0.00 0.00
        setup:                0.06 0.07
    vector:                   0.32 0.32
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.00 0.01
      fock:                   0.31 0.29
        accum:                0.00 0.00
        ao_gmat:              0.25 0.23
          start thread:       0.25 0.23
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.02
        sum:                  0.00 0.00
        symm:                 0.06 0.03
  input:                      0.11 0.11
    vector:                   0.03 0.03
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sun Jan  9 18:47:41 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscf631ppgssc2v.qci0000644001335200001440000000431710250460732023755 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31++G**
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfaugccpv5zc2v.in0000644001335200001440000000275210250460732024131 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     S     [     0.000000000000     0.000000000000     0.580290160100 ]
     H     [     0.990039883600     0.000000000000    -0.285145080000 ]
     H     [    -0.990039883600     0.000000000000    -0.285145080000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pV5Z"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfaugccpv5zc2v.out0000644001335200001440000002134310250460732024327 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n126
  Start Time: Sun Jan  9 18:37:44 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pv5z.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     3     2
      Maximum orthogonalization residual = 1.85534
      Minimum orthogonalization residual = 0.317269
      docc = [ 5 0 2 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =   13.1448202884

                      2797 integrals
      iter     1 energy = -394.0807044144 delta = 7.53776e-01
                      2795 integrals
      iter     2 energy = -394.3040167919 delta = 1.64378e-01
                      2797 integrals
      iter     3 energy = -394.3098964833 delta = 2.85771e-02
                      2796 integrals
      iter     4 energy = -394.3101780191 delta = 7.47406e-03
                      2797 integrals
      iter     5 energy = -394.3101840977 delta = 8.97384e-04
                      2796 integrals
      iter     6 energy = -394.3101841923 delta = 1.51716e-04
                      2797 integrals
      iter     7 energy = -394.3101842184 delta = 3.01669e-06

      HOMO is     2  B2 =  -0.277644
      LUMO is     3  B1 =   0.498034

      total scf energy = -394.3101842184

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            98    49    82    62
        Maximum orthogonalization residual = 8.66913
        Minimum orthogonalization residual = 1.08574e-05
        The number of electrons in the projected density = 17.9925

  docc = [ 5 0 2 2 ]
  nbasis = 291

  Molecular formula H2S

  MPQC options:
    matrixkit     = 
    filename      = basis2_h2sscfaugccpv5zc2v
    restart_file  = basis2_h2sscfaugccpv5zc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 14926403 bytes
  integral cache = 16393821 bytes
  nuclear repulsion energy =   13.1448202884

             480438581 integrals
  iter     1 energy = -398.0943374406 delta = 2.49153e-01
             480465507 integrals
  iter     2 energy = -398.7044867909 delta = 2.43376e-01
             485975306 integrals
  iter     3 energy = -398.7178895563 delta = 1.97635e-03
             481458861 integrals
  iter     4 energy = -398.7193314800 delta = 5.36506e-04
             488675313 integrals
  iter     5 energy = -398.7194794788 delta = 1.07946e-04
             482269054 integrals
  iter     6 energy = -398.7195061509 delta = 4.59136e-05
             481520194 integrals
  iter     7 energy = -398.7195121380 delta = 3.02076e-05
             490178142 integrals
  iter     8 energy = -398.7195122060 delta = 2.49551e-06
             484234211 integrals
  iter     9 energy = -398.7195122170 delta = 8.25049e-07
             490613292 integrals
  iter    10 energy = -398.7195122172 delta = 8.16325e-08
             485135120 integrals
  iter    11 energy = -398.7195122172 delta = 4.38277e-08

  HOMO is     2  B2 =  -0.385267
  LUMO is     6  A1 =   0.022258

  total scf energy = -398.7195122172

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   S  -0.0000000000   0.0000000000  -0.0153553320
       2   H  -0.0014484851   0.0000000000   0.0076776660
       3   H   0.0014484851  -0.0000000000   0.0076776660
Value of the MolecularEnergy: -398.7195122172


  Gradient of the MolecularEnergy:
      1   -0.0125371644
      2    0.0078861873

  Function Parameters:
    value_accuracy    = 9.419705e-09 (1.000000e-08) (computed)
    gradient_accuracy = 9.419705e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2S
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     S [    0.0000000000     0.0000000000     0.5802901601]
         2     H [    0.9900398836     0.0000000000    -0.2851450800]
         3     H [   -0.9900398836    -0.0000000000    -0.2851450800]
      }
    )
    Atomic Masses:
       31.97207    1.00783    1.00783

    Bonds:
      STRE       s1     1.31497    1    2         S-H
      STRE       s2     1.31497    1    3         S-H
    Bends:
      BEND       b1    97.68387    2    1    3      H-S-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 291
    nshell = 66
    nprim  = 94
    name = "aug-cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    S   -0.201910  5.724311  10.448791  0.027054  0.001008  0.000411  0.000334
      2    H    0.100955  0.887574  0.009200  0.001389  0.000740  0.000141
      3    H    0.100955  0.887574  0.009200  0.001389  0.000740  0.000141

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_h2sscfaugccpv5zc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU    Wall
mpqc:                         2780.33 2780.31
  NAO:                           1.68    1.68
  calc:                       2777.22 2777.18
    compute gradient:          746.02  746.01
      nuc rep:                   0.00    0.00
      one electron gradient:     4.60    4.60
      overlap gradient:          1.02    1.02
      two electron gradient:   740.40  740.40
        contribution:          726.32  726.31
          start thread:        726.29  726.28
          stop thread:           0.00    0.00
        setup:                  14.08   14.09
    vector:                   2031.20 2031.17
      density:                   0.06    0.06
      evals:                     0.32    0.32
      extrap:                    0.22    0.22
      fock:                   2029.10 2029.07
        accum:                   0.00    0.00
        ao_gmat:              2024.34 2024.29
          start thread:       2024.34 2024.29
          stop thread:           0.00    0.00
        init pmax:               0.02    0.01
        local data:              0.26    0.28
        setup:                   1.84    1.85
        sum:                     0.00    0.00
        symm:                    2.21    2.21
  input:                         1.43    1.45
    vector:                      0.02    0.03
      density:                   0.01    0.00
      evals:                     0.00    0.00
      extrap:                    0.00    0.00
      fock:                      0.01    0.02
        accum:                   0.00    0.00
        ao_gmat:                 0.01    0.01
          start thread:          0.01    0.01
          stop thread:           0.00    0.00
        init pmax:               0.00    0.00
        local data:              0.00    0.00
        setup:                   0.00    0.00
        sum:                     0.00    0.00
        symm:                    0.00    0.01

  End Time: Sun Jan  9 19:24:04 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfaugccpv5zc2v.qci0000644001335200001440000000432110250460732024271 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
aug-cc-pV5Z
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfaugccpvdzc2v.in0000644001335200001440000000275210250460732024210 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     S     [     0.000000000000     0.000000000000     0.580290160100 ]
     H     [     0.990039883600     0.000000000000    -0.285145080000 ]
     H     [    -0.990039883600     0.000000000000    -0.285145080000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfaugccpvdzc2v.out0000644001335200001440000002070510250460732024407 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n81
  Start Time: Sun Jan  9 18:48:50 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     3     2
      Maximum orthogonalization residual = 1.85534
      Minimum orthogonalization residual = 0.317269
      docc = [ 5 0 2 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =   13.1448202884

                      2797 integrals
      iter     1 energy = -394.0807044144 delta = 7.53776e-01
                      2795 integrals
      iter     2 energy = -394.3040167919 delta = 1.64378e-01
                      2797 integrals
      iter     3 energy = -394.3098964833 delta = 2.85771e-02
                      2796 integrals
      iter     4 energy = -394.3101780191 delta = 7.47406e-03
                      2797 integrals
      iter     5 energy = -394.3101840977 delta = 8.97384e-04
                      2796 integrals
      iter     6 energy = -394.3101841923 delta = 1.51716e-04
                      2797 integrals
      iter     7 energy = -394.3101842184 delta = 3.01669e-06

      HOMO is     2  B2 =  -0.277644
      LUMO is     3  B1 =   0.498034

      total scf energy = -394.3101842184

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            20     4    13     8
        Maximum orthogonalization residual = 5.54936
        Minimum orthogonalization residual = 0.000884429
        The number of electrons in the projected density = 17.9726

  docc = [ 5 0 2 2 ]
  nbasis = 45

  Molecular formula H2S

  MPQC options:
    matrixkit     = 
    filename      = basis2_h2sscfaugccpvdzc2v
    restart_file  = basis2_h2sscfaugccpvdzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 266587 bytes
  integral cache = 31716853 bytes
  nuclear repulsion energy =   13.1448202884

                353575 integrals
  iter     1 energy = -398.4676700083 delta = 1.68246e-01
                353575 integrals
  iter     2 energy = -398.6833469754 delta = 5.86685e-02
                353575 integrals
  iter     3 energy = -398.6956196941 delta = 1.11931e-02
                353575 integrals
  iter     4 energy = -398.6969674778 delta = 1.79842e-03
                353575 integrals
  iter     5 energy = -398.6971741586 delta = 8.58897e-04
                353575 integrals
  iter     6 energy = -398.6971901629 delta = 2.48361e-04
                353575 integrals
  iter     7 energy = -398.6971912803 delta = 7.82610e-05
                353575 integrals
  iter     8 energy = -398.6971912956 delta = 5.71198e-06
                353575 integrals
  iter     9 energy = -398.6971912970 delta = 1.62007e-06
                353575 integrals
  iter    10 energy = -398.6971912971 delta = 5.70648e-07
                353575 integrals
  iter    11 energy = -398.6971912971 delta = 1.03371e-07
                353575 integrals
  iter    12 energy = -398.6971912971 delta = 1.49437e-08

  HOMO is     2  B2 =  -0.384935
  LUMO is     6  A1 =   0.034649

  total scf energy = -398.6971912971

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   S  -0.0000000000   0.0000000000  -0.0257532899
       2   H  -0.0077987514  -0.0000000000   0.0128766449
       3   H   0.0077987514  -0.0000000000   0.0128766449
Value of the MolecularEnergy: -398.6971912971


  Gradient of the MolecularEnergy:
      1   -0.0230536719
      2    0.0029458516

  Function Parameters:
    value_accuracy    = 6.918247e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.918247e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2S
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     S [    0.0000000000     0.0000000000     0.5802901601]
         2     H [    0.9900398836     0.0000000000    -0.2851450800]
         3     H [   -0.9900398836    -0.0000000000    -0.2851450800]
      }
    )
    Atomic Masses:
       31.97207    1.00783    1.00783

    Bonds:
      STRE       s1     1.31497    1    2         S-H
      STRE       s2     1.31497    1    3         S-H
    Bends:
      BEND       b1    97.68387    2    1    3      H-S-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 45
    nshell = 18
    nprim  = 38
    name = "aug-cc-pVDZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    S   -0.264587  5.718405  10.520709  0.025474
      2    H    0.132294  0.861031  0.006676
      3    H    0.132294  0.861031  0.006676

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_h2sscfaugccpvdzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         3.24 3.23
  NAO:                        0.04 0.04
  calc:                       3.07 3.07
    compute gradient:         0.92 0.92
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.04
      overlap gradient:       0.02 0.01
      two electron gradient:  0.87 0.87
        contribution:         0.38 0.38
          start thread:       0.38 0.38
          stop thread:        0.00 0.00
        setup:                0.49 0.49
    vector:                   2.15 2.15
      density:                0.01 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   2.04 2.04
        accum:                0.00 0.00
        ao_gmat:              1.96 1.96
          start thread:       1.96 1.96
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.02 0.01
        setup:                0.02 0.03
        sum:                  0.00 0.00
        symm:                 0.04 0.04
  input:                      0.13 0.13
    vector:                   0.03 0.03
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sun Jan  9 18:48:53 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfaugccpvdzc2v.qci0000644001335200001440000000432110250460732024350 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
aug-cc-pVDZ
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfaugccpvqzc2v.in0000644001335200001440000000275210250460732024225 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     S     [     0.000000000000     0.000000000000     0.580290160100 ]
     H     [     0.990039883600     0.000000000000    -0.285145080000 ]
     H     [    -0.990039883600     0.000000000000    -0.285145080000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pVQZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfaugccpvqzc2v.out0000644001335200001440000002130010250460732024414 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n104
  Start Time: Sun Jan  9 18:48:05 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvqz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     3     2
      Maximum orthogonalization residual = 1.85534
      Minimum orthogonalization residual = 0.317269
      docc = [ 5 0 2 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =   13.1448202884

                      2797 integrals
      iter     1 energy = -394.0807044144 delta = 7.53776e-01
                      2795 integrals
      iter     2 energy = -394.3040167919 delta = 1.64378e-01
                      2797 integrals
      iter     3 energy = -394.3098964833 delta = 2.85771e-02
                      2796 integrals
      iter     4 energy = -394.3101780191 delta = 7.47406e-03
                      2797 integrals
      iter     5 energy = -394.3101840977 delta = 8.97384e-04
                      2796 integrals
      iter     6 energy = -394.3101841923 delta = 1.51716e-04
                      2797 integrals
      iter     7 energy = -394.3101842184 delta = 3.01669e-06

      HOMO is     2  B2 =  -0.277644
      LUMO is     3  B1 =   0.498034

      total scf energy = -394.3101842184

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            63    27    50    36
        Maximum orthogonalization residual = 7.6592
        Minimum orthogonalization residual = 6.05957e-05
        The number of electrons in the projected density = 17.9825

  docc = [ 5 0 2 2 ]
  nbasis = 176

  Molecular formula H2S

  MPQC options:
    matrixkit     = 
    filename      = basis2_h2sscfaugccpvqzc2v
    restart_file  = basis2_h2sscfaugccpvqzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 4303824 bytes
  integral cache = 27446960 bytes
  nuclear repulsion energy =   13.1448202884

              66834435 integrals
  iter     1 energy = -398.4227205351 delta = 5.08381e-02
              67456310 integrals
  iter     2 energy = -398.7023556463 delta = 2.78635e-02
              67283839 integrals
  iter     3 energy = -398.7160712465 delta = 2.89132e-03
              67743713 integrals
  iter     4 energy = -398.7175247792 delta = 5.30714e-04
              67463052 integrals
  iter     5 energy = -398.7178364125 delta = 2.96566e-04
              67298864 integrals
  iter     6 energy = -398.7178601068 delta = 8.29175e-05
              67788452 integrals
  iter     7 energy = -398.7178607859 delta = 1.20199e-05
              67468362 integrals
  iter     8 energy = -398.7178608274 delta = 2.40520e-06
              67791615 integrals
  iter     9 energy = -398.7178608321 delta = 7.90261e-07
              67434084 integrals
  iter    10 energy = -398.7178608322 delta = 1.01605e-07
              67411059 integrals
  iter    11 energy = -398.7178608323 delta = 8.01263e-08
              67792771 integrals
  iter    12 energy = -398.7178608323 delta = 1.85976e-08

  HOMO is     2  B2 =  -0.385393
  LUMO is     6  A1 =   0.025224

  total scf energy = -398.7178608323

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   S  -0.0000000000   0.0000000000  -0.0162778957
       2   H  -0.0020595980  -0.0000000000   0.0081389479
       3   H   0.0020595980  -0.0000000000   0.0081389479
Value of the MolecularEnergy: -398.7178608323


  Gradient of the MolecularEnergy:
      1   -0.0134882461
      2    0.0073565586

  Function Parameters:
    value_accuracy    = 3.799188e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.799188e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2S
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     S [    0.0000000000     0.0000000000     0.5802901601]
         2     H [    0.9900398836     0.0000000000    -0.2851450800]
         3     H [   -0.9900398836    -0.0000000000    -0.2851450800]
      }
    )
    Atomic Masses:
       31.97207    1.00783    1.00783

    Bonds:
      STRE       s1     1.31497    1    2         S-H
      STRE       s2     1.31497    1    3         S-H
    Bends:
      BEND       b1    97.68387    2    1    3      H-S-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 176
    nshell = 47
    nprim  = 70
    name = "aug-cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    S   -0.209595  5.725700  10.453503  0.028850  0.001375  0.000167
      2    H    0.104798  0.885165  0.008431  0.001171  0.000435
      3    H    0.104798  0.885165  0.008431  0.001171  0.000435

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_h2sscfaugccpvqzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         290.83 290.83
  NAO:                          0.47   0.47
  calc:                       289.98 289.97
    compute gradient:          69.15  69.14
      nuc rep:                  0.00   0.00
      one electron gradient:    0.71   0.70
      overlap gradient:         0.22   0.22
      two electron gradient:   68.22  68.22
        contribution:          65.21  65.21
          start thread:        65.21  65.20
          stop thread:          0.00   0.00
        setup:                  3.01   3.01
    vector:                   220.83 220.82
      density:                  0.04   0.02
      evals:                    0.07   0.10
      extrap:                   0.07   0.08
      fock:                   220.28 220.26
        accum:                  0.00   0.00
        ao_gmat:              219.11 219.12
          start thread:       219.11 219.12
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.12   0.11
        setup:                  0.40   0.42
        sum:                    0.00   0.00
        symm:                   0.56   0.53
  input:                        0.38   0.39
    vector:                     0.03   0.03
      density:                  0.00   0.00
      evals:                    0.00   0.00
      extrap:                   0.00   0.00
      fock:                     0.03   0.02
        accum:                  0.00   0.00
        ao_gmat:                0.01   0.01
          start thread:         0.01   0.01
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.00   0.00
        setup:                  0.01   0.00
        sum:                    0.00   0.00
        symm:                   0.01   0.01

  End Time: Sun Jan  9 18:52:55 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfaugccpvqzc2v.qci0000644001335200001440000000432110250460732024365 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
aug-cc-pVQZ
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfaugccpvtzc2v.in0000644001335200001440000000275210250460732024230 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     S     [     0.000000000000     0.000000000000     0.580290160100 ]
     H     [     0.990039883600     0.000000000000    -0.285145080000 ]
     H     [    -0.990039883600     0.000000000000    -0.285145080000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pVTZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfaugccpvtzc2v.out0000644001335200001440000002110110250460732024416 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n125
  Start Time: Sun Jan  9 18:37:50 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvtz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     3     2
      Maximum orthogonalization residual = 1.85534
      Minimum orthogonalization residual = 0.317269
      docc = [ 5 0 2 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =   13.1448202884

                      2797 integrals
      iter     1 energy = -394.0807044144 delta = 7.53776e-01
                      2795 integrals
      iter     2 energy = -394.3040167919 delta = 1.64378e-01
                      2797 integrals
      iter     3 energy = -394.3098964833 delta = 2.85771e-02
                      2796 integrals
      iter     4 energy = -394.3101780191 delta = 7.47406e-03
                      2797 integrals
      iter     5 energy = -394.3101840977 delta = 8.97384e-04
                      2796 integrals
      iter     6 energy = -394.3101841923 delta = 1.51716e-04
                      2797 integrals
      iter     7 energy = -394.3101842184 delta = 3.01669e-06

      HOMO is     2  B2 =  -0.277644
      LUMO is     3  B1 =   0.498034

      total scf energy = -394.3101842184

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            37    12    28    19
        Maximum orthogonalization residual = 6.61626
        Minimum orthogonalization residual = 0.000141602
        The number of electrons in the projected density = 17.98

  docc = [ 5 0 2 2 ]
  nbasis = 96

  Molecular formula H2S

  MPQC options:
    matrixkit     = 
    filename      = basis2_h2sscfaugccpvtzc2v
    restart_file  = basis2_h2sscfaugccpvtzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 1099232 bytes
  integral cache = 30826272 bytes
  nuclear repulsion energy =   13.1448202884

               6358488 integrals
  iter     1 energy = -398.4497628947 delta = 7.70641e-02
               6365266 integrals
  iter     2 energy = -398.6983021539 delta = 2.06906e-02
               6365082 integrals
  iter     3 energy = -398.7116658850 delta = 4.90835e-03
               6365347 integrals
  iter     4 energy = -398.7131618102 delta = 1.04464e-03
               6365052 integrals
  iter     5 energy = -398.7134315661 delta = 5.03417e-04
               6365347 integrals
  iter     6 energy = -398.7134465028 delta = 7.57738e-05
               6365217 integrals
  iter     7 energy = -398.7134485352 delta = 3.39536e-05
               6365347 integrals
  iter     8 energy = -398.7134485907 delta = 4.54189e-06
               6365217 integrals
  iter     9 energy = -398.7134485955 delta = 1.15848e-06
               6365347 integrals
  iter    10 energy = -398.7134485959 delta = 2.84183e-07
               6365235 integrals
  iter    11 energy = -398.7134485959 delta = 9.20029e-08
               6365347 integrals
  iter    12 energy = -398.7134485959 delta = 1.77272e-08

  HOMO is     2  B2 =  -0.385489
  LUMO is     6  A1 =   0.028941

  total scf energy = -398.7134485959

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   S   0.0000000000   0.0000000000  -0.0178917777
       2   H  -0.0030523467   0.0000000000   0.0089458888
       3   H   0.0030523467  -0.0000000000   0.0089458888
Value of the MolecularEnergy: -398.7134485959


  Gradient of the MolecularEnergy:
      1   -0.0151232141
      2    0.0065761398

  Function Parameters:
    value_accuracy    = 1.624504e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.624504e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2S
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     S [    0.0000000000     0.0000000000     0.5802901601]
         2     H [    0.9900398836     0.0000000000    -0.2851450800]
         3     H [   -0.9900398836    -0.0000000000    -0.2851450800]
      }
    )
    Atomic Masses:
       31.97207    1.00783    1.00783

    Bonds:
      STRE       s1     1.31497    1    2         S-H
      STRE       s2     1.31497    1    3         S-H
    Bends:
      BEND       b1    97.68387    2    1    3      H-S-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 96
    nshell = 31
    nprim  = 53
    name = "aug-cc-pVTZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    S   -0.219362  5.726013  10.466930  0.024795  0.001624
      2    H    0.109681  0.880672  0.008800  0.000847
      3    H    0.109681  0.880672  0.008800  0.000847

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_h2sscfaugccpvtzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         23.96 23.96
  NAO:                         0.13  0.13
  calc:                       23.65 23.64
    compute gradient:          6.26  6.25
      nuc rep:                 0.00  0.00
      one electron gradient:   0.15  0.14
      overlap gradient:        0.05  0.05
      two electron gradient:   6.06  6.06
        contribution:          4.99  4.99
          start thread:        4.98  4.98
          stop thread:         0.00  0.00
        setup:                 1.07  1.07
    vector:                   17.39 17.38
      density:                 0.00  0.01
      evals:                   0.07  0.03
      extrap:                  0.02  0.03
      fock:                   17.11 17.14
        accum:                 0.00  0.00
        ao_gmat:              16.85 16.85
          start thread:       16.85 16.84
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.01  0.03
        setup:                 0.12  0.10
        sum:                   0.00  0.00
        symm:                  0.13  0.14
  input:                       0.18  0.19
    vector:                    0.03  0.03
      density:                 0.01  0.00
      evals:                   0.00  0.00
      extrap:                  0.01  0.00
      fock:                    0.01  0.02
        accum:                 0.00  0.00
        ao_gmat:               0.01  0.01
          start thread:        0.01  0.01
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.00  0.01

  End Time: Sun Jan  9 18:38:14 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfaugccpvtzc2v.qci0000644001335200001440000000432110250460732024370 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
aug-cc-pVTZ
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfccpv5zc2v.in0000644001335200001440000000274610250460732023437 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     S     [     0.000000000000     0.000000000000     0.580290160100 ]
     H     [     0.990039883600     0.000000000000    -0.285145080000 ]
     H     [    -0.990039883600     0.000000000000    -0.285145080000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pV5Z"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfccpv5zc2v.out0000644001335200001440000002133110250460732023627 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n110
  Start Time: Sun Jan  9 18:48:41 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pv5z.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     3     2
      Maximum orthogonalization residual = 1.85534
      Minimum orthogonalization residual = 0.317269
      docc = [ 5 0 2 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =   13.1448202884

                      2797 integrals
      iter     1 energy = -394.0807044144 delta = 7.53776e-01
                      2795 integrals
      iter     2 energy = -394.3040167919 delta = 1.64378e-01
                      2797 integrals
      iter     3 energy = -394.3098964833 delta = 2.85771e-02
                      2796 integrals
      iter     4 energy = -394.3101780191 delta = 7.47406e-03
                      2797 integrals
      iter     5 energy = -394.3101840977 delta = 8.97384e-04
                      2796 integrals
      iter     6 energy = -394.3101841923 delta = 1.51716e-04
                      2797 integrals
      iter     7 energy = -394.3101842184 delta = 3.01669e-06

      HOMO is     2  B2 =  -0.277644
      LUMO is     3  B1 =   0.498034

      total scf energy = -394.3101842184

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            71    33    58    43
        Maximum orthogonalization residual = 6.94225
        Minimum orthogonalization residual = 6.05024e-05
        The number of electrons in the projected density = 17.9923

  docc = [ 5 0 2 2 ]
  nbasis = 205

  Molecular formula H2S

  MPQC options:
    matrixkit     = 
    filename      = basis2_h2sscfccpv5zc2v
    restart_file  = basis2_h2sscfccpv5zc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 14771227 bytes
  integral cache = 16890933 bytes
  nuclear repulsion energy =   13.1448202884

             116360933 integrals
  iter     1 energy = -398.1052326536 delta = 3.31255e-01
             116451277 integrals
  iter     2 energy = -398.7044537366 delta = 3.22948e-01
             119949972 integrals
  iter     3 energy = -398.7178069439 delta = 2.58048e-03
             117435118 integrals
  iter     4 energy = -398.7192255178 delta = 8.30358e-04
             121730349 integrals
  iter     5 energy = -398.7193686041 delta = 1.44223e-04
             117966364 integrals
  iter     6 energy = -398.7193929244 delta = 7.67585e-05
             117498879 integrals
  iter     7 energy = -398.7193983172 delta = 4.63997e-05
             122999916 integrals
  iter     8 energy = -398.7193983733 delta = 3.65620e-06
             118887128 integrals
  iter     9 energy = -398.7193983817 delta = 1.62024e-06
             123305801 integrals
  iter    10 energy = -398.7193983818 delta = 1.86142e-07
             118706073 integrals
  iter    11 energy = -398.7193983819 delta = 1.28501e-07
             117220267 integrals
  iter    12 energy = -398.7193983819 delta = 2.80540e-08

  HOMO is     2  B2 =  -0.385069
  LUMO is     6  A1 =   0.088291

  total scf energy = -398.7193983819

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   S   0.0000000000   0.0000000000  -0.0153875592
       2   H  -0.0014420772   0.0000000000   0.0076937796
       3   H   0.0014420772  -0.0000000000   0.0076937796
Value of the MolecularEnergy: -398.7193983819


  Gradient of the MolecularEnergy:
      1   -0.0125599105
      2    0.0079208281

  Function Parameters:
    value_accuracy    = 6.064505e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.064505e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2S
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     S [    0.0000000000     0.0000000000     0.5802901601]
         2     H [    0.9900398836     0.0000000000    -0.2851450800]
         3     H [   -0.9900398836    -0.0000000000    -0.2851450800]
      }
    )
    Atomic Masses:
       31.97207    1.00783    1.00783

    Bonds:
      STRE       s1     1.31497    1    2         S-H
      STRE       s2     1.31497    1    3         S-H
    Bends:
      BEND       b1    97.68387    2    1    3      H-S-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 205
    nshell = 50
    nprim  = 78
    name = "cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    S   -0.203109  5.724047  10.450300  0.027052  0.001044  0.000251  0.000416
      2    H    0.101554  0.888560  0.008611  0.000815  0.000451  0.000008
      3    H    0.101554  0.888560  0.008611  0.000815  0.000451  0.000008

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_h2sscfccpv5zc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         708.26 708.25
  NAO:                          0.73   0.73
  calc:                       706.79 706.75
    compute gradient:         178.03 178.02
      nuc rep:                  0.00   0.00
      one electron gradient:    1.70   1.71
      overlap gradient:         0.46   0.46
      two electron gradient:  175.87 175.85
        contribution:         168.71 168.70
          start thread:       168.69 168.69
          stop thread:          0.00   0.00
        setup:                  7.16   7.15
    vector:                   528.76 528.74
      density:                  0.03   0.03
      evals:                    0.12   0.14
      extrap:                   0.12   0.11
      fock:                   527.66 527.61
        accum:                  0.00   0.00
        ao_gmat:              524.99 524.95
          start thread:       524.99 524.95
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.14   0.15
        setup:                  1.06   1.06
        sum:                    0.00   0.00
        symm:                   1.24   1.22
  input:                        0.74   0.76
    vector:                     0.03   0.03
      density:                  0.00   0.00
      evals:                    0.00   0.00
      extrap:                   0.01   0.00
      fock:                     0.02   0.02
        accum:                  0.00   0.00
        ao_gmat:                0.01   0.01
          start thread:         0.01   0.01
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.00   0.00
        setup:                  0.00   0.00
        sum:                    0.00   0.00
        symm:                   0.00   0.01

  End Time: Sun Jan  9 19:00:29 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfccpv5zc2v.qci0000644001335200001440000000431510250460732023577 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
cc-pV5Z
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfccpvdzc2v.in0000644001335200001440000000274610250460732023516 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     S     [     0.000000000000     0.000000000000     0.580290160100 ]
     H     [     0.990039883600     0.000000000000    -0.285145080000 ]
     H     [    -0.990039883600     0.000000000000    -0.285145080000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfccpvdzc2v.out0000644001335200001440000002053010250460732023706 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n113
  Start Time: Sun Jan  9 18:48:46 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     3     2
      Maximum orthogonalization residual = 1.85534
      Minimum orthogonalization residual = 0.317269
      docc = [ 5 0 2 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =   13.1448202884

                      2797 integrals
      iter     1 energy = -394.0807044144 delta = 7.53776e-01
                      2795 integrals
      iter     2 energy = -394.3040167919 delta = 1.64378e-01
                      2797 integrals
      iter     3 energy = -394.3098964833 delta = 2.85771e-02
                      2796 integrals
      iter     4 energy = -394.3101780191 delta = 7.47406e-03
                      2797 integrals
      iter     5 energy = -394.3101840977 delta = 8.97384e-04
                      2796 integrals
      iter     6 energy = -394.3101841923 delta = 1.51716e-04
                      2797 integrals
      iter     7 energy = -394.3101842184 delta = 3.01669e-06

      HOMO is     2  B2 =  -0.277644
      LUMO is     3  B1 =   0.498034

      total scf energy = -394.3101842184

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            13     2     8     5
        Maximum orthogonalization residual = 3.45586
        Minimum orthogonalization residual = 0.0301753
        The number of electrons in the projected density = 17.9655

  docc = [ 5 0 2 2 ]
  nbasis = 28

  Molecular formula H2S

  MPQC options:
    matrixkit     = 
    filename      = basis2_h2sscfccpvdzc2v
    restart_file  = basis2_h2sscfccpvdzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 239378 bytes
  integral cache = 31754126 bytes
  nuclear repulsion energy =   13.1448202884

                 63487 integrals
  iter     1 energy = -398.4674172510 delta = 2.45379e-01
                 63568 integrals
  iter     2 energy = -398.6815748315 delta = 4.83728e-02
                 63568 integrals
  iter     3 energy = -398.6925377853 delta = 1.14041e-02
                 63568 integrals
  iter     4 energy = -398.6935444504 delta = 3.32002e-03
                 63568 integrals
  iter     5 energy = -398.6936474129 delta = 1.18559e-03
                 63568 integrals
  iter     6 energy = -398.6936502039 delta = 2.23573e-04
                 63568 integrals
  iter     7 energy = -398.6936502472 delta = 1.96728e-05
                 63568 integrals
  iter     8 energy = -398.6936502503 delta = 6.90988e-06
                 63568 integrals
  iter     9 energy = -398.6936502504 delta = 1.09040e-06
                 63568 integrals
  iter    10 energy = -398.6936502504 delta = 1.66436e-07
                 63568 integrals
  iter    11 energy = -398.6936502504 delta = 1.90899e-08

  HOMO is     2  B2 =  -0.379944
  LUMO is     6  A1 =   0.163342

  total scf energy = -398.6936502504

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   S   0.0000000000   0.0000000000  -0.0261311932
       2   H  -0.0075902070  -0.0000000000   0.0130655966
       3   H   0.0075902070  -0.0000000000   0.0130655966
Value of the MolecularEnergy: -398.6936502504


  Gradient of the MolecularEnergy:
      1   -0.0232700389
      2    0.0036074763

  Function Parameters:
    value_accuracy    = 4.617761e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.617761e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2S
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     S [    0.0000000000     0.0000000000     0.5802901601]
         2     H [    0.9900398836     0.0000000000    -0.2851450800]
         3     H [   -0.9900398836    -0.0000000000    -0.2851450800]
      }
    )
    Atomic Masses:
       31.97207    1.00783    1.00783

    Bonds:
      STRE       s1     1.31497    1    2         S-H
      STRE       s2     1.31497    1    3         S-H
    Bends:
      BEND       b1    97.68387    2    1    3      H-S-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 28
    nshell = 11
    nprim  = 31
    name = "cc-pVDZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    S   -0.286114  5.715989  10.547672  0.022454
      2    H    0.143057  0.851193  0.005750
      3    H    0.143057  0.851193  0.005750

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_h2sscfccpvdzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         2.24 2.25
  NAO:                        0.02 0.02
  calc:                       2.11 2.11
    compute gradient:         0.61 0.61
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  0.58 0.58
        contribution:         0.13 0.13
          start thread:       0.13 0.13
          stop thread:        0.00 0.00
        setup:                0.45 0.45
    vector:                   1.50 1.50
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.00 0.01
      fock:                   1.41 1.40
        accum:                0.00 0.00
        ao_gmat:              1.35 1.36
          start thread:       1.35 1.36
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.02
        sum:                  0.00 0.00
        symm:                 0.05 0.02
  input:                      0.11 0.12
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:48:48 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfccpvdzc2v.qci0000644001335200001440000000431510250460732023656 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
cc-pVDZ
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfccpvqzc2v.in0000644001335200001440000000274610250460732023533 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     S     [     0.000000000000     0.000000000000     0.580290160100 ]
     H     [     0.990039883600     0.000000000000    -0.285145080000 ]
     H     [    -0.990039883600     0.000000000000    -0.285145080000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVQZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfccpvqzc2v.out0000644001335200001440000002113410250460732023724 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n124
  Start Time: Sun Jan  9 18:37:35 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvqz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     3     2
      Maximum orthogonalization residual = 1.85534
      Minimum orthogonalization residual = 0.317269
      docc = [ 5 0 2 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =   13.1448202884

                      2797 integrals
      iter     1 energy = -394.0807044144 delta = 7.53776e-01
                      2795 integrals
      iter     2 energy = -394.3040167919 delta = 1.64378e-01
                      2797 integrals
      iter     3 energy = -394.3098964833 delta = 2.85771e-02
                      2796 integrals
      iter     4 energy = -394.3101780191 delta = 7.47406e-03
                      2797 integrals
      iter     5 energy = -394.3101840977 delta = 8.97384e-04
                      2796 integrals
      iter     6 energy = -394.3101841923 delta = 1.51716e-04
                      2797 integrals
      iter     7 energy = -394.3101842184 delta = 3.01669e-06

      HOMO is     2  B2 =  -0.277644
      LUMO is     3  B1 =   0.498034

      total scf energy = -394.3101842184

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            44    17    34    24
        Maximum orthogonalization residual = 5.83956
        Minimum orthogonalization residual = 0.000299435
        The number of electrons in the projected density = 17.9822

  docc = [ 5 0 2 2 ]
  nbasis = 119

  Molecular formula H2S

  MPQC options:
    matrixkit     = 
    filename      = basis2_h2sscfccpvqzc2v
    restart_file  = basis2_h2sscfccpvqzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 4210731 bytes
  integral cache = 27675029 bytes
  nuclear repulsion energy =   13.1448202884

              14124305 integrals
  iter     1 energy = -398.4239765780 delta = 7.30431e-02
              14457209 integrals
  iter     2 energy = -398.7022641891 delta = 3.86132e-02
              14598152 integrals
  iter     3 energy = -398.7159011401 delta = 3.73821e-03
              14395105 integrals
  iter     4 energy = -398.7173132803 delta = 8.84893e-04
              14346552 integrals
  iter     5 energy = -398.7176036015 delta = 4.57407e-04
              14702031 integrals
  iter     6 energy = -398.7176172389 delta = 1.11925e-04
              14359986 integrals
  iter     7 energy = -398.7176176769 delta = 1.70507e-05
              14719808 integrals
  iter     8 energy = -398.7176177114 delta = 3.57473e-06
              14479977 integrals
  iter     9 energy = -398.7176177142 delta = 9.30915e-07
              14724060 integrals
  iter    10 energy = -398.7176177143 delta = 1.24233e-07
              14568994 integrals
  iter    11 energy = -398.7176177143 delta = 1.15135e-07
              14458996 integrals
  iter    12 energy = -398.7176177143 delta = 2.18855e-08

  HOMO is     2  B2 =  -0.384928
  LUMO is     6  A1 =   0.107623

  total scf energy = -398.7176177143

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   S  -0.0000000000   0.0000000000  -0.0163205867
       2   H  -0.0020569159  -0.0000000000   0.0081602934
       3   H   0.0020569159  -0.0000000000   0.0081602934
Value of the MolecularEnergy: -398.7176177143


  Gradient of the MolecularEnergy:
      1   -0.0135205694
      2    0.0073913296

  Function Parameters:
    value_accuracy    = 7.641965e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.641965e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2S
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     S [    0.0000000000     0.0000000000     0.5802901601]
         2     H [    0.9900398836     0.0000000000    -0.2851450800]
         3     H [   -0.9900398836    -0.0000000000    -0.2851450800]
      }
    )
    Atomic Masses:
       31.97207    1.00783    1.00783

    Bonds:
      STRE       s1     1.31497    1    2         S-H
      STRE       s2     1.31497    1    3         S-H
    Bends:
      BEND       b1    97.68387    2    1    3      H-S-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 119
    nshell = 34
    nprim  = 57
    name = "cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    S   -0.212225  5.725629  10.456325  0.029194  0.000958  0.000119
      2    H    0.106112  0.886058  0.007030  0.000633  0.000166
      3    H    0.106112  0.886058  0.007030  0.000633  0.000166

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_h2sscfccpvqzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         67.00 67.03
  NAO:                         0.20  0.21
  calc:                       66.55 66.57
    compute gradient:         16.06 16.05
      nuc rep:                 0.00  0.00
      one electron gradient:   0.32  0.32
      overlap gradient:        0.11  0.11
      two electron gradient:  15.63 15.62
        contribution:         13.83 13.83
          start thread:       13.82 13.82
          stop thread:         0.00  0.00
        setup:                 1.80  1.79
    vector:                   50.49 50.51
      density:                 0.02  0.01
      evals:                   0.03  0.04
      extrap:                  0.05  0.04
      fock:                   50.14 50.16
        accum:                 0.00  0.00
        ao_gmat:              49.55 49.58
          start thread:       49.55 49.57
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.07  0.05
        setup:                 0.23  0.22
        sum:                   0.00  0.00
        symm:                  0.27  0.27
  input:                       0.25  0.26
    vector:                    0.03  0.03
      density:                 0.00  0.00
      evals:                   0.01  0.00
      extrap:                  0.00  0.00
      fock:                    0.02  0.02
        accum:                 0.00  0.00
        ao_gmat:               0.01  0.01
          start thread:        0.01  0.01
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.01  0.00
        sum:                   0.00  0.00
        symm:                  0.00  0.01

  End Time: Sun Jan  9 18:38:42 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfccpvqzc2v.qci0000644001335200001440000000431510250460732023673 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
cc-pVQZ
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfccpvtzc2v.in0000644001335200001440000000274610250460732023536 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     S     [     0.000000000000     0.000000000000     0.580290160100 ]
     H     [     0.990039883600     0.000000000000    -0.285145080000 ]
     H     [    -0.990039883600     0.000000000000    -0.285145080000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVTZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfccpvtzc2v.out0000644001335200001440000002073510250460732023735 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n118
  Start Time: Sun Jan  9 18:48:32 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvtz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     3     2
      Maximum orthogonalization residual = 1.85534
      Minimum orthogonalization residual = 0.317269
      docc = [ 5 0 2 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =   13.1448202884

                      2797 integrals
      iter     1 energy = -394.0807044144 delta = 7.53776e-01
                      2795 integrals
      iter     2 energy = -394.3040167919 delta = 1.64378e-01
                      2797 integrals
      iter     3 energy = -394.3098964833 delta = 2.85771e-02
                      2796 integrals
      iter     4 energy = -394.3101780191 delta = 7.47406e-03
                      2797 integrals
      iter     5 energy = -394.3101840977 delta = 8.97384e-04
                      2796 integrals
      iter     6 energy = -394.3101841923 delta = 1.51716e-04
                      2797 integrals
      iter     7 energy = -394.3101842184 delta = 3.01669e-06

      HOMO is     2  B2 =  -0.277644
      LUMO is     3  B1 =   0.498034

      total scf energy = -394.3101842184

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            25     7    18    12
        Maximum orthogonalization residual = 4.63477
        Minimum orthogonalization residual = 0.00273367
        The number of electrons in the projected density = 17.9787

  docc = [ 5 0 2 2 ]
  nbasis = 62

  Molecular formula H2S

  MPQC options:
    matrixkit     = 
    filename      = basis2_h2sscfccpvtzc2v
    restart_file  = basis2_h2sscfccpvtzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 1045127 bytes
  integral cache = 30923625 bytes
  nuclear repulsion energy =   13.1448202884

               1163211 integrals
  iter     1 energy = -398.4487661164 delta = 1.15198e-01
               1191207 integrals
  iter     2 energy = -398.6980770534 delta = 2.71000e-02
               1189939 integrals
  iter     3 energy = -398.7109906349 delta = 4.54055e-03
               1193229 integrals
  iter     4 energy = -398.7123256904 delta = 1.55463e-03
               1189984 integrals
  iter     5 energy = -398.7125152670 delta = 6.86221e-04
               1193311 integrals
  iter     6 energy = -398.7125234595 delta = 1.33590e-04
               1189676 integrals
  iter     7 energy = -398.7125240145 delta = 3.44376e-05
               1193311 integrals
  iter     8 energy = -398.7125240387 delta = 5.59465e-06
               1190381 integrals
  iter     9 energy = -398.7125240410 delta = 1.33778e-06
               1193311 integrals
  iter    10 energy = -398.7125240411 delta = 2.76365e-07
               1191727 integrals
  iter    11 energy = -398.7125240411 delta = 1.54996e-07
               1193311 integrals
  iter    12 energy = -398.7125240411 delta = 1.77085e-08

  HOMO is     2  B2 =  -0.383971
  LUMO is     6  A1 =   0.130727

  total scf energy = -398.7125240411

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   S  -0.0000000000   0.0000000000  -0.0180413289
       2   H  -0.0030497431   0.0000000000   0.0090206644
       3   H   0.0030497431  -0.0000000000   0.0090206644
Value of the MolecularEnergy: -398.7125240411


  Gradient of the MolecularEnergy:
      1   -0.0152390099
      2    0.0066849418

  Function Parameters:
    value_accuracy    = 1.574004e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.574004e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2S
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     S [    0.0000000000     0.0000000000     0.5802901601]
         2     H [    0.9900398836     0.0000000000    -0.2851450800]
         3     H [   -0.9900398836    -0.0000000000    -0.2851450800]
      }
    )
    Atomic Masses:
       31.97207    1.00783    1.00783

    Bonds:
      STRE       s1     1.31497    1    2         S-H
      STRE       s2     1.31497    1    3         S-H
    Bends:
      BEND       b1    97.68387    2    1    3      H-S-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 62
    nshell = 21
    nprim  = 43
    name = "cc-pVTZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    S   -0.226814  5.725395  10.473619  0.026248  0.001551
      2    H    0.113407  0.880679  0.005467  0.000447
      3    H    0.113407  0.880679  0.005467  0.000447

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_h2sscfccpvtzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         6.52 6.53
  NAO:                        0.06 0.06
  calc:                       6.32 6.31
    compute gradient:         2.15 2.15
      nuc rep:                0.00 0.00
      one electron gradient:  0.07 0.07
      overlap gradient:       0.03 0.03
      two electron gradient:  2.05 2.05
        contribution:         1.19 1.19
          start thread:       1.19 1.19
          stop thread:        0.00 0.00
        setup:                0.86 0.86
    vector:                   4.17 4.17
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.02
      fock:                   3.98 3.97
        accum:                0.00 0.00
        ao_gmat:              3.83 3.82
          start thread:       3.83 3.82
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.01
        setup:                0.06 0.05
        sum:                  0.00 0.00
        symm:                 0.08 0.07
  input:                      0.14 0.16
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.03 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.02 0.01

  End Time: Sun Jan  9 18:48:38 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfccpvtzc2v.qci0000644001335200001440000000431510250460732023676 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
cc-pVTZ
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfpc0augc2v.in0000644001335200001440000000274710250460732023405 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     S     [     0.000000000000     0.000000000000     0.580290160100 ]
     H     [     0.990039883600     0.000000000000    -0.285145080000 ]
     H     [    -0.990039883600     0.000000000000    -0.285145080000 ]
  }
)
% basis set specification
basis: (
  name = "pc-0-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfpc0augc2v.out0000644001335200001440000002045710250460732023604 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n93
  Start Time: Sun Jan  9 18:47:50 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-0-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     3     2
      Maximum orthogonalization residual = 1.85534
      Minimum orthogonalization residual = 0.317269
      docc = [ 5 0 2 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =   13.1448202884

                      2797 integrals
      iter     1 energy = -394.0807044144 delta = 7.53776e-01
                      2795 integrals
      iter     2 energy = -394.3040167919 delta = 1.64378e-01
                      2797 integrals
      iter     3 energy = -394.3098964833 delta = 2.85771e-02
                      2796 integrals
      iter     4 energy = -394.3101780191 delta = 7.47406e-03
                      2797 integrals
      iter     5 energy = -394.3101840977 delta = 8.97384e-04
                      2796 integrals
      iter     6 energy = -394.3101841923 delta = 1.51716e-04
                      2797 integrals
      iter     7 energy = -394.3101842184 delta = 3.01669e-06

      HOMO is     2  B2 =  -0.277644
      LUMO is     3  B1 =   0.498034

      total scf energy = -394.3101842184

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            12     0     7     4
        Maximum orthogonalization residual = 4.50378
        Minimum orthogonalization residual = 0.020061
        The number of electrons in the projected density = 17.9539

  docc = [ 5 0 2 2 ]
  nbasis = 23

  Molecular formula H2S

  MPQC options:
    matrixkit     = 
    filename      = basis2_h2sscfpc0augc2v
    restart_file  = basis2_h2sscfpc0augc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 73640 bytes
  integral cache = 31921944 bytes
  nuclear repulsion energy =   13.1448202884

                 28110 integrals
  iter     1 energy = -398.0518467102 delta = 3.43892e-01
                 28407 integrals
  iter     2 energy = -398.4658370070 delta = 6.32400e-02
                 28211 integrals
  iter     3 energy = -398.4759029042 delta = 1.35074e-02
                 28428 integrals
  iter     4 energy = -398.4768236016 delta = 2.97771e-03
                 28321 integrals
  iter     5 energy = -398.4770204154 delta = 1.63275e-03
                 28220 integrals
  iter     6 energy = -398.4770326984 delta = 4.78933e-04
                 28428 integrals
  iter     7 energy = -398.4770329396 delta = 7.95121e-05
                 28428 integrals
  iter     8 energy = -398.4770329412 delta = 6.06569e-06
                 28168 integrals
  iter     9 energy = -398.4770329413 delta = 1.37810e-06
                 28428 integrals
  iter    10 energy = -398.4770329413 delta = 2.04497e-07
                 28283 integrals
  iter    11 energy = -398.4770329413 delta = 4.74114e-08

  HOMO is     2  B2 =  -0.397306
  LUMO is     6  A1 =   0.035483

  total scf energy = -398.4770329413

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   S   0.0000000000   0.0000000000  -0.0267682832
       2   H  -0.0145702143  -0.0000000000   0.0133841416
       3   H   0.0145702143  -0.0000000000   0.0133841416
Value of the MolecularEnergy: -398.4770329413


  Gradient of the MolecularEnergy:
      1   -0.0264023855
      2   -0.0093144868

  Function Parameters:
    value_accuracy    = 7.254130e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.254130e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2S
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     S [    0.0000000000     0.0000000000     0.5802901601]
         2     H [    0.9900398836     0.0000000000    -0.2851450800]
         3     H [   -0.9900398836    -0.0000000000    -0.2851450800]
      }
    )
    Atomic Masses:
       31.97207    1.00783    1.00783

    Bonds:
      STRE       s1     1.31497    1    2         S-H
      STRE       s2     1.31497    1    3         S-H
    Bends:
      BEND       b1    97.68387    2    1    3      H-S-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 23
    nshell = 15
    nprim  = 35
    name = "pc-0-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    S   -0.324225  5.724559  10.599666
      2    H    0.162112  0.837888
      3    H    0.162112  0.837888

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_h2sscfpc0augc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.38 0.39
  NAO:                        0.02 0.02
  calc:                       0.27 0.28
    compute gradient:         0.09 0.10
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.08 0.08
        contribution:         0.05 0.05
          start thread:       0.05 0.05
          stop thread:        0.00 0.00
        setup:                0.03 0.03
    vector:                   0.18 0.18
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.16 0.15
        accum:                0.00 0.00
        ao_gmat:              0.13 0.11
          start thread:       0.13 0.11
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.09 0.10
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sun Jan  9 18:47:50 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfpc0augc2v.qci0000644001335200001440000000443210250460732023544 0ustar  cljanssuserssih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

state:
1
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

nah:
  Na 0 0  0.90
  H  0 0 -0.90

socc:
auto
fzv:

test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
label:
basis set test series 2
molecule:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

fixed:

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

followed:

alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

fzc:

basis:
pc-0-aug
method:
scf
restart:
no
grid:
default
frequencies:
no
checkpoint:
no
ar:
  Ar 0 0 0

gradient:
yes
symmetry:
c2v
test_method:
scf
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfpc0c2v.in0000644001335200001440000000274310250460732022704 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     S     [     0.000000000000     0.000000000000     0.580290160100 ]
     H     [     0.990039883600     0.000000000000    -0.285145080000 ]
     H     [    -0.990039883600     0.000000000000    -0.285145080000 ]
  }
)
% basis set specification
basis: (
  name = "pc-0"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfpc0c2v.out0000644001335200001440000002030510250460732023077 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n106
  Start Time: Sun Jan  9 18:47:42 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-0.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     3     2
      Maximum orthogonalization residual = 1.85534
      Minimum orthogonalization residual = 0.317269
      docc = [ 5 0 2 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =   13.1448202884

                      2797 integrals
      iter     1 energy = -394.0807044144 delta = 7.53776e-01
                      2795 integrals
      iter     2 energy = -394.3040167919 delta = 1.64378e-01
                      2797 integrals
      iter     3 energy = -394.3098964833 delta = 2.85771e-02
                      2796 integrals
      iter     4 energy = -394.3101780191 delta = 7.47406e-03
                      2797 integrals
      iter     5 energy = -394.3101840977 delta = 8.97384e-04
                      2796 integrals
      iter     6 energy = -394.3101841923 delta = 1.51716e-04
                      2797 integrals
      iter     7 energy = -394.3101842184 delta = 3.01669e-06

      HOMO is     2  B2 =  -0.277644
      LUMO is     3  B1 =   0.498034

      total scf energy = -394.3101842184

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):             9     0     5     3
        Maximum orthogonalization residual = 2.84811
        Minimum orthogonalization residual = 0.0208118
        The number of electrons in the projected density = 17.9439

  docc = [ 5 0 2 2 ]
  nbasis = 17

  Molecular formula H2S

  MPQC options:
    matrixkit     = 
    filename      = basis2_h2sscfpc0c2v
    restart_file  = basis2_h2sscfpc0c2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 58770 bytes
  integral cache = 31938782 bytes
  nuclear repulsion energy =   13.1448202884

                  9522 integrals
  iter     1 energy = -398.0087965690 delta = 4.64948e-01
                  9531 integrals
  iter     2 energy = -398.4571820629 delta = 8.82562e-02
                  9507 integrals
  iter     3 energy = -398.4657222921 delta = 1.38074e-02
                  9531 integrals
  iter     4 energy = -398.4662798347 delta = 3.69054e-03
                  9517 integrals
  iter     5 energy = -398.4663758736 delta = 1.87948e-03
                  9531 integrals
  iter     6 energy = -398.4663783699 delta = 3.34179e-04
                  9503 integrals
  iter     7 energy = -398.4663784008 delta = 5.71920e-05
                  9531 integrals
  iter     8 energy = -398.4663784043 delta = 7.52708e-06
                  9497 integrals
  iter     9 energy = -398.4663784044 delta = 1.04148e-06
                  9531 integrals
  iter    10 energy = -398.4663784043 delta = 1.03271e-07

  HOMO is     2  B2 =  -0.385275
  LUMO is     6  A1 =   0.193103

  total scf energy = -398.4663784043

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   S   0.0000000000   0.0000000000  -0.0251250049
       2   H  -0.0138770362  -0.0000000000   0.0125625024
       3   H   0.0138770362  -0.0000000000   0.0125625024
Value of the MolecularEnergy: -398.4663784043


  Gradient of the MolecularEnergy:
      1   -0.0248575473
      2   -0.0091280456

  Function Parameters:
    value_accuracy    = 7.639736e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.639736e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2S
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     S [    0.0000000000     0.0000000000     0.5802901601]
         2     H [    0.9900398836     0.0000000000    -0.2851450800]
         3     H [   -0.9900398836    -0.0000000000    -0.2851450800]
      }
    )
    Atomic Masses:
       31.97207    1.00783    1.00783

    Bonds:
      STRE       s1     1.31497    1    2         S-H
      STRE       s2     1.31497    1    3         S-H
    Bends:
      BEND       b1    97.68387    2    1    3      H-S-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 17
    nshell = 11
    nprim  = 31
    name = "pc-0"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    S   -0.321824  5.669205  10.652619
      2    H    0.160912  0.839088
      3    H    0.160912  0.839088

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_h2sscfpc0c2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.27 0.27
  NAO:                        0.01 0.01
  calc:                       0.17 0.17
    compute gradient:         0.07 0.06
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.05 0.05
        contribution:         0.02 0.03
          start thread:       0.02 0.03
          stop thread:        0.00 0.00
        setup:                0.03 0.03
    vector:                   0.10 0.11
      density:                0.01 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.01
      fock:                   0.07 0.08
        accum:                0.00 0.00
        ao_gmat:              0.04 0.06
          start thread:       0.04 0.06
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.09 0.09
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sun Jan  9 18:47:42 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfpc0c2v.qci0000644001335200001440000000442610250460732023052 0ustar  cljanssuserssih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

state:
1
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

nah:
  Na 0 0  0.90
  H  0 0 -0.90

socc:
auto
fzv:

test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
label:
basis set test series 2
molecule:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

fixed:

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

followed:

alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

fzc:

basis:
pc-0
method:
scf
restart:
no
grid:
default
frequencies:
no
checkpoint:
no
ar:
  Ar 0 0 0

gradient:
yes
symmetry:
c2v
test_method:
scf
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfpc1augc2v.in0000644001335200001440000000274710250460732023406 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     S     [     0.000000000000     0.000000000000     0.580290160100 ]
     H     [     0.990039883600     0.000000000000    -0.285145080000 ]
     H     [    -0.990039883600     0.000000000000    -0.285145080000 ]
  }
)
% basis set specification
basis: (
  name = "pc-1-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfpc1augc2v.out0000644001335200001440000002066510250460732023606 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n99
  Start Time: Sun Jan  9 18:47:45 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-1-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     3     2
      Maximum orthogonalization residual = 1.85534
      Minimum orthogonalization residual = 0.317269
      docc = [ 5 0 2 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =   13.1448202884

                      2797 integrals
      iter     1 energy = -394.0807044144 delta = 7.53776e-01
                      2795 integrals
      iter     2 energy = -394.3040167919 delta = 1.64378e-01
                      2797 integrals
      iter     3 energy = -394.3098964833 delta = 2.85771e-02
                      2796 integrals
      iter     4 energy = -394.3101780191 delta = 7.47406e-03
                      2797 integrals
      iter     5 energy = -394.3101840977 delta = 8.97384e-04
                      2796 integrals
      iter     6 energy = -394.3101841923 delta = 1.51716e-04
                      2797 integrals
      iter     7 energy = -394.3101842184 delta = 3.01669e-06

      HOMO is     2  B2 =  -0.277644
      LUMO is     3  B1 =   0.498034

      total scf energy = -394.3101842184

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            20     4    13     8
        Maximum orthogonalization residual = 5.64269
        Minimum orthogonalization residual = 0.00311703
        The number of electrons in the projected density = 17.9665

  docc = [ 5 0 2 2 ]
  nbasis = 45

  Molecular formula H2S

  MPQC options:
    matrixkit     = 
    filename      = basis2_h2sscfpc1augc2v
    restart_file  = basis2_h2sscfpc1augc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 256551 bytes
  integral cache = 31726889 bytes
  nuclear repulsion energy =   13.1448202884

                337946 integrals
  iter     1 energy = -398.4471635631 delta = 1.76939e-01
                342048 integrals
  iter     2 energy = -398.6692818869 delta = 3.89597e-02
                340238 integrals
  iter     3 energy = -398.6817635593 delta = 9.44831e-03
                342400 integrals
  iter     4 energy = -398.6832195789 delta = 2.37242e-03
                341719 integrals
  iter     5 energy = -398.6834243847 delta = 1.06111e-03
                340471 integrals
  iter     6 energy = -398.6834366763 delta = 2.67356e-04
                342400 integrals
  iter     7 energy = -398.6834369913 delta = 3.69894e-05
                341996 integrals
  iter     8 energy = -398.6834370059 delta = 6.80264e-06
                342400 integrals
  iter     9 energy = -398.6834370071 delta = 1.78001e-06
                341977 integrals
  iter    10 energy = -398.6834370071 delta = 3.84479e-07
                342400 integrals
  iter    11 energy = -398.6834370071 delta = 5.08435e-08
                342056 integrals
  iter    12 energy = -398.6834370071 delta = 2.01646e-08

  HOMO is     2  B2 =  -0.384346
  LUMO is     6  A1 =   0.030769

  total scf energy = -398.6834370071

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   S  -0.0000000000   0.0000000000  -0.0231261786
       2   H  -0.0059145095   0.0000000000   0.0115630893
       3   H   0.0059145095  -0.0000000000   0.0115630893
Value of the MolecularEnergy: -398.6834370071


  Gradient of the MolecularEnergy:
      1   -0.0202909850
      2    0.0047297882

  Function Parameters:
    value_accuracy    = 3.153273e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.153273e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2S
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     S [    0.0000000000     0.0000000000     0.5802901601]
         2     H [    0.9900398836     0.0000000000    -0.2851450800]
         3     H [   -0.9900398836    -0.0000000000    -0.2851450800]
      }
    )
    Atomic Masses:
       31.97207    1.00783    1.00783

    Bonds:
      STRE       s1     1.31497    1    2         S-H
      STRE       s2     1.31497    1    3         S-H
    Bends:
      BEND       b1    97.68387    2    1    3      H-S-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 45
    nshell = 21
    nprim  = 56
    name = "pc-1-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    S   -0.273032  5.719126  10.524030  0.029875
      2    H    0.136516  0.858331  0.005153
      3    H    0.136516  0.858331  0.005153

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_h2sscfpc1augc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         2.02 2.02
  NAO:                        0.04 0.04
  calc:                       1.87 1.87
    compute gradient:         0.77 0.77
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.02 0.01
      two electron gradient:  0.72 0.73
        contribution:         0.56 0.57
          start thread:       0.56 0.57
          stop thread:        0.00 0.00
        setup:                0.16 0.16
    vector:                   1.09 1.10
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   1.05 1.03
        accum:                0.00 0.00
        ao_gmat:              0.93 0.94
          start thread:       0.93 0.94
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.01
        setup:                0.03 0.03
        sum:                  0.00 0.00
        symm:                 0.07 0.05
  input:                      0.11 0.11
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.03 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:47:47 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfpc1augc2v.qci0000644001335200001440000000443210250460732023545 0ustar  cljanssuserssih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

state:
1
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

nah:
  Na 0 0  0.90
  H  0 0 -0.90

socc:
auto
fzv:

test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
label:
basis set test series 2
molecule:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

fixed:

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

followed:

alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

fzc:

basis:
pc-1-aug
method:
scf
restart:
no
grid:
default
frequencies:
no
checkpoint:
no
ar:
  Ar 0 0 0

gradient:
yes
symmetry:
c2v
test_method:
scf
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfpc1c2v.in0000644001335200001440000000274310250460732022705 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     S     [     0.000000000000     0.000000000000     0.580290160100 ]
     H     [     0.990039883600     0.000000000000    -0.285145080000 ]
     H     [    -0.990039883600     0.000000000000    -0.285145080000 ]
  }
)
% basis set specification
basis: (
  name = "pc-1"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfpc1c2v.out0000644001335200001440000002051010250460732023076 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n93
  Start Time: Sun Jan  9 18:47:51 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-1.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     3     2
      Maximum orthogonalization residual = 1.85534
      Minimum orthogonalization residual = 0.317269
      docc = [ 5 0 2 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =   13.1448202884

                      2797 integrals
      iter     1 energy = -394.0807044144 delta = 7.53776e-01
                      2795 integrals
      iter     2 energy = -394.3040167919 delta = 1.64378e-01
                      2797 integrals
      iter     3 energy = -394.3098964833 delta = 2.85771e-02
                      2796 integrals
      iter     4 energy = -394.3101780191 delta = 7.47406e-03
                      2797 integrals
      iter     5 energy = -394.3101840977 delta = 8.97384e-04
                      2796 integrals
      iter     6 energy = -394.3101841923 delta = 1.51716e-04
                      2797 integrals
      iter     7 energy = -394.3101842184 delta = 3.01669e-06

      HOMO is     2  B2 =  -0.277644
      LUMO is     3  B1 =   0.498034

      total scf energy = -394.3101842184

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            13     2     8     5
        Maximum orthogonalization residual = 3.54755
        Minimum orthogonalization residual = 0.0396057
        The number of electrons in the projected density = 17.9575

  docc = [ 5 0 2 2 ]
  nbasis = 28

  Molecular formula H2S

  MPQC options:
    matrixkit     = 
    filename      = basis2_h2sscfpc1c2v
    restart_file  = basis2_h2sscfpc1c2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 215209 bytes
  integral cache = 31778295 bytes
  nuclear repulsion energy =   13.1448202884

                 55786 integrals
  iter     1 energy = -398.4385402953 delta = 2.77187e-01
                 58159 integrals
  iter     2 energy = -398.6662389714 delta = 5.61778e-02
                 57342 integrals
  iter     3 energy = -398.6780304234 delta = 1.25596e-02
                 58276 integrals
  iter     4 energy = -398.6791839927 delta = 4.06378e-03
                 57585 integrals
  iter     5 energy = -398.6792953981 delta = 1.35167e-03
                 58321 integrals
  iter     6 energy = -398.6792982348 delta = 2.49200e-04
                 58321 integrals
  iter     7 energy = -398.6792982725 delta = 1.83396e-05
                 57761 integrals
  iter     8 energy = -398.6792982752 delta = 6.31740e-06
                 57431 integrals
  iter     9 energy = -398.6792982757 delta = 1.84660e-06
                 58321 integrals
  iter    10 energy = -398.6792982756 delta = 2.18276e-07
                 57241 integrals
  iter    11 energy = -398.6792982756 delta = 3.08086e-08

  HOMO is     2  B2 =  -0.383062
  LUMO is     6  A1 =   0.143148

  total scf energy = -398.6792982756

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   S   0.0000000000   0.0000000000  -0.0210131359
       2   H  -0.0051441615  -0.0000000000   0.0105065680
       3   H   0.0051441615  -0.0000000000   0.0105065680
Value of the MolecularEnergy: -398.6792982756


  Gradient of the MolecularEnergy:
      1   -0.0183501954
      2    0.0047378765

  Function Parameters:
    value_accuracy    = 8.554218e-09 (1.000000e-08) (computed)
    gradient_accuracy = 8.554218e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2S
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     S [    0.0000000000     0.0000000000     0.5802901601]
         2     H [    0.9900398836     0.0000000000    -0.2851450800]
         3     H [   -0.9900398836    -0.0000000000    -0.2851450800]
      }
    )
    Atomic Masses:
       31.97207    1.00783    1.00783

    Bonds:
      STRE       s1     1.31497    1    2         S-H
      STRE       s2     1.31497    1    3         S-H
    Bends:
      BEND       b1    97.68387    2    1    3      H-S-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 28
    nshell = 14
    nprim  = 49
    name = "pc-1"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    S   -0.301231  5.717593  10.559750  0.023888
      2    H    0.150616  0.845293  0.004092
      3    H    0.150616  0.845293  0.004092

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_h2sscfpc1c2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         1.01 1.00
  NAO:                        0.02 0.02
  calc:                       0.88 0.88
    compute gradient:         0.37 0.38
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.00 0.01
      two electron gradient:  0.35 0.35
        contribution:         0.21 0.21
          start thread:       0.21 0.21
          stop thread:        0.00 0.00
        setup:                0.14 0.14
    vector:                   0.50 0.50
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   0.46 0.45
        accum:                0.00 0.00
        ao_gmat:              0.39 0.40
          start thread:       0.39 0.40
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.03 0.02
        sum:                  0.00 0.00
        symm:                 0.03 0.02
  input:                      0.11 0.10
    vector:                   0.03 0.03
      density:                0.01 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sun Jan  9 18:47:52 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfpc1c2v.qci0000644001335200001440000000442610250460732023053 0ustar  cljanssuserssih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

state:
1
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

nah:
  Na 0 0  0.90
  H  0 0 -0.90

socc:
auto
fzv:

test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
label:
basis set test series 2
molecule:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

fixed:

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

followed:

alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

fzc:

basis:
pc-1
method:
scf
restart:
no
grid:
default
frequencies:
no
checkpoint:
no
ar:
  Ar 0 0 0

gradient:
yes
symmetry:
c2v
test_method:
scf
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfpc2augc2v.in0000644001335200001440000000274710250460732023407 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     S     [     0.000000000000     0.000000000000     0.580290160100 ]
     H     [     0.990039883600     0.000000000000    -0.285145080000 ]
     H     [    -0.990039883600     0.000000000000    -0.285145080000 ]
  }
)
% basis set specification
basis: (
  name = "pc-2-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfpc2augc2v.out0000644001335200001440000002106310250460732023600 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n106
  Start Time: Sun Jan  9 18:47:42 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-2-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     3     2
      Maximum orthogonalization residual = 1.85534
      Minimum orthogonalization residual = 0.317269
      docc = [ 5 0 2 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =   13.1448202884

                      2797 integrals
      iter     1 energy = -394.0807044144 delta = 7.53776e-01
                      2795 integrals
      iter     2 energy = -394.3040167919 delta = 1.64378e-01
                      2797 integrals
      iter     3 energy = -394.3098964833 delta = 2.85771e-02
                      2796 integrals
      iter     4 energy = -394.3101780191 delta = 7.47406e-03
                      2797 integrals
      iter     5 energy = -394.3101840977 delta = 8.97384e-04
                      2796 integrals
      iter     6 energy = -394.3101841923 delta = 1.51716e-04
                      2797 integrals
      iter     7 energy = -394.3101842184 delta = 3.01669e-06

      HOMO is     2  B2 =  -0.277644
      LUMO is     3  B1 =   0.498034

      total scf energy = -394.3101842184

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            37    12    28    19
        Maximum orthogonalization residual = 6.65898
        Minimum orthogonalization residual = 0.000200658
        The number of electrons in the projected density = 17.9765

  docc = [ 5 0 2 2 ]
  nbasis = 96

  Molecular formula H2S

  MPQC options:
    matrixkit     = 
    filename      = basis2_h2sscfpc2augc2v
    restart_file  = basis2_h2sscfpc2augc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 914947 bytes
  integral cache = 31010557 bytes
  nuclear repulsion energy =   13.1448202884

               6220885 integrals
  iter     1 energy = -398.4072014538 delta = 8.11296e-02
               6311121 integrals
  iter     2 energy = -398.6936865799 delta = 2.07531e-02
               6299031 integrals
  iter     3 energy = -398.7075089132 delta = 6.09314e-03
               6322126 integrals
  iter     4 energy = -398.7091684013 delta = 1.12314e-03
               6310188 integrals
  iter     5 energy = -398.7094139744 delta = 4.78828e-04
               6322669 integrals
  iter     6 energy = -398.7094321832 delta = 9.43041e-05
               6310560 integrals
  iter     7 energy = -398.7094351515 delta = 5.07764e-05
               6322732 integrals
  iter     8 energy = -398.7094352102 delta = 7.96947e-06
               6310446 integrals
  iter     9 energy = -398.7094352131 delta = 1.86773e-06
               6322732 integrals
  iter    10 energy = -398.7094352133 delta = 4.07173e-07
               6310315 integrals
  iter    11 energy = -398.7094352133 delta = 1.12127e-07
               6322732 integrals
  iter    12 energy = -398.7094352133 delta = 2.50487e-08

  HOMO is     2  B2 =  -0.385268
  LUMO is     6  A1 =   0.026147

  total scf energy = -398.7094352133

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   S  -0.0000000000   0.0000000000  -0.0163662800
       2   H  -0.0020002169  -0.0000000000   0.0081831400
       3   H   0.0020002169  -0.0000000000   0.0081831400
Value of the MolecularEnergy: -398.7094352133


  Gradient of the MolecularEnergy:
      1   -0.0135348464
      2    0.0075316078

  Function Parameters:
    value_accuracy    = 5.511613e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.511613e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2S
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     S [    0.0000000000     0.0000000000     0.5802901601]
         2     H [    0.9900398836     0.0000000000    -0.2851450800]
         3     H [   -0.9900398836    -0.0000000000    -0.2851450800]
      }
    )
    Atomic Masses:
       31.97207    1.00783    1.00783

    Bonds:
      STRE       s1     1.31497    1    2         S-H
      STRE       s2     1.31497    1    3         S-H
    Bends:
      BEND       b1    97.68387    2    1    3      H-S-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 96
    nshell = 34
    nprim  = 73
    name = "pc-2-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    S   -0.211676  5.725537  10.451548  0.032720  0.001870
      2    H    0.105838  0.886158  0.007177  0.000828
      3    H    0.105838  0.886158  0.007177  0.000828

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_h2sscfpc2augc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         26.48 26.50
  NAO:                         0.15  0.14
  calc:                       26.18 26.20
    compute gradient:          7.47  7.47
      nuc rep:                 0.00  0.00
      one electron gradient:   0.13  0.13
      overlap gradient:        0.05  0.05
      two electron gradient:   7.29  7.29
        contribution:          6.79  6.79
          start thread:        6.79  6.79
          stop thread:         0.00  0.00
        setup:                 0.50  0.50
    vector:                   18.71 18.72
      density:                 0.01  0.01
      evals:                   0.03  0.03
      extrap:                  0.03  0.03
      fock:                   18.54 18.56
        accum:                 0.00  0.00
        ao_gmat:              18.22 18.25
          start thread:       18.22 18.24
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.04  0.03
        setup:                 0.12  0.11
        sum:                   0.00  0.00
        symm:                  0.16  0.15
  input:                       0.15  0.16
    vector:                    0.03  0.03
      density:                 0.00  0.00
      evals:                   0.01  0.00
      extrap:                  0.00  0.00
      fock:                    0.01  0.02
        accum:                 0.00  0.00
        ao_gmat:               0.01  0.01
          start thread:        0.01  0.01
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.00  0.01

  End Time: Sun Jan  9 18:48:09 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfpc2augc2v.qci0000644001335200001440000000443210250460732023546 0ustar  cljanssuserssih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

state:
1
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

nah:
  Na 0 0  0.90
  H  0 0 -0.90

socc:
auto
fzv:

test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
label:
basis set test series 2
molecule:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

fixed:

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

followed:

alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

fzc:

basis:
pc-2-aug
method:
scf
restart:
no
grid:
default
frequencies:
no
checkpoint:
no
ar:
  Ar 0 0 0

gradient:
yes
symmetry:
c2v
test_method:
scf
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfpc2c2v.in0000644001335200001440000000274310250460732022706 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     S     [     0.000000000000     0.000000000000     0.580290160100 ]
     H     [     0.990039883600     0.000000000000    -0.285145080000 ]
     H     [    -0.990039883600     0.000000000000    -0.285145080000 ]
  }
)
% basis set specification
basis: (
  name = "pc-2"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfpc2c2v.out0000644001335200001440000002071410250460732023105 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n98
  Start Time: Sun Jan  9 18:48:26 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-2.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     3     2
      Maximum orthogonalization residual = 1.85534
      Minimum orthogonalization residual = 0.317269
      docc = [ 5 0 2 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =   13.1448202884

                      2797 integrals
      iter     1 energy = -394.0807044144 delta = 7.53776e-01
                      2795 integrals
      iter     2 energy = -394.3040167919 delta = 1.64378e-01
                      2797 integrals
      iter     3 energy = -394.3098964833 delta = 2.85771e-02
                      2796 integrals
      iter     4 energy = -394.3101780191 delta = 7.47406e-03
                      2797 integrals
      iter     5 energy = -394.3101840977 delta = 8.97384e-04
                      2796 integrals
      iter     6 energy = -394.3101841923 delta = 1.51716e-04
                      2797 integrals
      iter     7 energy = -394.3101842184 delta = 3.01669e-06

      HOMO is     2  B2 =  -0.277644
      LUMO is     3  B1 =   0.498034

      total scf energy = -394.3101842184

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            25     7    18    12
        Maximum orthogonalization residual = 4.73844
        Minimum orthogonalization residual = 0.00830108
        The number of electrons in the projected density = 17.9752

  docc = [ 5 0 2 2 ]
  nbasis = 62

  Molecular formula H2S

  MPQC options:
    matrixkit     = 
    filename      = basis2_h2sscfpc2c2v
    restart_file  = basis2_h2sscfpc2c2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 838412 bytes
  integral cache = 31130340 bytes
  nuclear repulsion energy =   13.1448202884

               1066102 integrals
  iter     1 energy = -398.4033735992 delta = 1.17574e-01
               1163846 integrals
  iter     2 energy = -398.6931944803 delta = 1.93348e-02
               1150624 integrals
  iter     3 energy = -398.7066823340 delta = 5.58382e-03
               1171455 integrals
  iter     4 energy = -398.7081172009 delta = 1.40056e-03
               1156925 integrals
  iter     5 energy = -398.7083996975 delta = 8.87063e-04
               1173283 integrals
  iter     6 energy = -398.7084073881 delta = 1.19806e-04
               1148307 integrals
  iter     7 energy = -398.7084083670 delta = 5.64301e-05
               1173616 integrals
  iter     8 energy = -398.7084083762 delta = 4.95120e-06
               1150290 integrals
  iter     9 energy = -398.7084083772 delta = 1.45604e-06
               1131048 integrals
  iter    10 energy = -398.7084083773 delta = 5.13642e-07
               1173616 integrals
  iter    11 energy = -398.7084083773 delta = 2.27228e-07
               1173616 integrals
  iter    12 energy = -398.7084083773 delta = 1.59242e-08

  HOMO is     2  B2 =  -0.384738
  LUMO is     6  A1 =   0.109309

  total scf energy = -398.7084083773

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   S  -0.0000000000   0.0000000000  -0.0162008117
       2   H  -0.0017486911  -0.0000000000   0.0081004059
       3   H   0.0017486911  -0.0000000000   0.0081004059
Value of the MolecularEnergy: -398.7084083773


  Gradient of the MolecularEnergy:
      1   -0.0133106907
      2    0.0078983235

  Function Parameters:
    value_accuracy    = 2.071021e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.071021e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2S
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     S [    0.0000000000     0.0000000000     0.5802901601]
         2     H [    0.9900398836     0.0000000000    -0.2851450800]
         3     H [   -0.9900398836    -0.0000000000    -0.2851450800]
      }
    )
    Atomic Masses:
       31.97207    1.00783    1.00783

    Bonds:
      STRE       s1     1.31497    1    2         S-H
      STRE       s2     1.31497    1    3         S-H
    Bends:
      BEND       b1    97.68387    2    1    3      H-S-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 62
    nshell = 24
    nprim  = 63
    name = "pc-2"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    S   -0.209762  5.725789  10.450140  0.032281  0.001551
      2    H    0.104881  0.889529  0.005394  0.000197
      3    H    0.104881  0.889529  0.005394  0.000197

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_h2sscfpc2c2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         5.33 5.34
  NAO:                        0.06 0.06
  calc:                       5.15 5.15
    compute gradient:         2.28 2.28
      nuc rep:                0.00 0.00
      one electron gradient:  0.07 0.07
      overlap gradient:       0.02 0.03
      two electron gradient:  2.19 2.19
        contribution:         1.86 1.86
          start thread:       1.86 1.86
          stop thread:        0.00 0.00
        setup:                0.33 0.33
    vector:                   2.87 2.86
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.02 0.02
      fock:                   2.77 2.76
        accum:                0.00 0.00
        ao_gmat:              2.58 2.61
          start thread:       2.58 2.60
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.01
        setup:                0.08 0.06
        sum:                  0.00 0.00
        symm:                 0.10 0.08
  input:                      0.12 0.13
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.03 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:48:31 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfpc2c2v.qci0000644001335200001440000000442610250460732023054 0ustar  cljanssuserssih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

state:
1
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

nah:
  Na 0 0  0.90
  H  0 0 -0.90

socc:
auto
fzv:

test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
label:
basis set test series 2
molecule:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

fixed:

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

followed:

alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

fzc:

basis:
pc-2
method:
scf
restart:
no
grid:
default
frequencies:
no
checkpoint:
no
ar:
  Ar 0 0 0

gradient:
yes
symmetry:
c2v
test_method:
scf
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfpc3augc2v.in0000644001335200001440000000274710250460732023410 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     S     [     0.000000000000     0.000000000000     0.580290160100 ]
     H     [     0.990039883600     0.000000000000    -0.285145080000 ]
     H     [    -0.990039883600     0.000000000000    -0.285145080000 ]
  }
)
% basis set specification
basis: (
  name = "pc-3-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfpc3augc2v.out0000644001335200001440000002126010250460732023600 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n93
  Start Time: Sun Jan  9 18:47:52 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-3-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     3     2
      Maximum orthogonalization residual = 1.85534
      Minimum orthogonalization residual = 0.317269
      docc = [ 5 0 2 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =   13.1448202884

                      2797 integrals
      iter     1 energy = -394.0807044144 delta = 7.53776e-01
                      2795 integrals
      iter     2 energy = -394.3040167919 delta = 1.64378e-01
                      2797 integrals
      iter     3 energy = -394.3098964833 delta = 2.85771e-02
                      2796 integrals
      iter     4 energy = -394.3101780191 delta = 7.47406e-03
                      2797 integrals
      iter     5 energy = -394.3101840977 delta = 8.97384e-04
                      2796 integrals
      iter     6 energy = -394.3101841923 delta = 1.51716e-04
                      2797 integrals
      iter     7 energy = -394.3101842184 delta = 3.01669e-06

      HOMO is     2  B2 =  -0.277644
      LUMO is     3  B1 =   0.498034

      total scf energy = -394.3101842184

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            68    29    54    38
        Maximum orthogonalization residual = 8.52515
        Minimum orthogonalization residual = 1.5437e-05
        The number of electrons in the projected density = 17.979

  docc = [ 5 0 2 2 ]
  nbasis = 189

  Molecular formula H2S

  MPQC options:
    matrixkit     = 
    filename      = basis2_h2sscfpc3augc2v
    restart_file  = basis2_h2sscfpc3augc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3787292 bytes
  integral cache = 27925428 bytes
  nuclear repulsion energy =   13.1448202884

              85880962 integrals
  iter     1 energy = -398.4250830533 delta = 3.80741e-02
              87651530 integrals
  iter     2 energy = -398.6978738688 delta = 9.38912e-03
              87271045 integrals
  iter     3 energy = -398.7120415760 delta = 2.34045e-03
              88234999 integrals
  iter     4 energy = -398.7137174658 delta = 6.16787e-04
              87494641 integrals
  iter     5 energy = -398.7139863899 delta = 2.72649e-04
              88637110 integrals
  iter     6 energy = -398.7140048286 delta = 4.99183e-05
              87538432 integrals
  iter     7 energy = -398.7140066542 delta = 1.65371e-05
              88861514 integrals
  iter     8 energy = -398.7140067662 delta = 4.37866e-06
              87333343 integrals
  iter     9 energy = -398.7140067689 delta = 5.54844e-07
              89010268 integrals
  iter    10 energy = -398.7140067691 delta = 1.68402e-07
              87742398 integrals
  iter    11 energy = -398.7140067692 delta = 6.01620e-08
              89040603 integrals
  iter    12 energy = -398.7140067692 delta = 1.34452e-08

  HOMO is     2  B2 =  -0.385070
  LUMO is     6  A1 =   0.021073

  total scf energy = -398.7140067692

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   S   0.0000000000   0.0000000000  -0.0155718894
       2   H  -0.0015282527   0.0000000000   0.0077859447
       3   H   0.0015282527  -0.0000000000   0.0077859447
Value of the MolecularEnergy: -398.7140067692


  Gradient of the MolecularEnergy:
      1   -0.0127363770
      2    0.0078837928

  Function Parameters:
    value_accuracy    = 4.963641e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.963641e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2S
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     S [    0.0000000000     0.0000000000     0.5802901601]
         2     H [    0.9900398836     0.0000000000    -0.2851450800]
         3     H [   -0.9900398836    -0.0000000000    -0.2851450800]
      }
    )
    Atomic Masses:
       31.97207    1.00783    1.00783

    Bonds:
      STRE       s1     1.31497    1    2         S-H
      STRE       s2     1.31497    1    3         S-H
    Bends:
      BEND       b1    97.68387    2    1    3      H-S-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 189
    nshell = 55
    nprim  = 107
    name = "pc-3-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    S   -0.197233  5.724553  10.444932  0.025723  0.001520  0.000505
      2    H    0.098616  0.889814  0.009443  0.001721  0.000406
      3    H    0.098616  0.889814  0.009443  0.001721  0.000406

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_h2sscfpc3augc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         480.29 480.27
  NAO:                          0.56   0.56
  calc:                       479.32 479.31
    compute gradient:         115.26 115.25
      nuc rep:                  0.00   0.00
      one electron gradient:    0.76   0.76
      overlap gradient:         0.26   0.26
      two electron gradient:  114.24 114.24
        contribution:         111.19 111.19
          start thread:       111.18 111.17
          stop thread:          0.00   0.00
        setup:                  3.05   3.05
    vector:                   364.06 364.05
      density:                  0.02   0.02
      evals:                    0.12   0.12
      extrap:                   0.10   0.09
      fock:                   363.45 363.44
        accum:                  0.00   0.00
        ao_gmat:              362.17 362.14
          start thread:       362.16 362.14
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.12   0.13
        setup:                  0.45   0.47
        sum:                    0.00   0.00
        symm:                   0.63   0.62
  input:                        0.41   0.40
    vector:                     0.03   0.03
      density:                  0.01   0.00
      evals:                    0.00   0.00
      extrap:                   0.00   0.00
      fock:                     0.02   0.02
        accum:                  0.00   0.00
        ao_gmat:                0.01   0.01
          start thread:         0.01   0.01
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.00   0.00
        setup:                  0.01   0.00
        sum:                    0.00   0.00
        symm:                   0.00   0.01

  End Time: Sun Jan  9 18:55:52 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfpc3augc2v.qci0000644001335200001440000000443210250460732023547 0ustar  cljanssuserssih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

state:
1
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

nah:
  Na 0 0  0.90
  H  0 0 -0.90

socc:
auto
fzv:

test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
label:
basis set test series 2
molecule:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

fixed:

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

followed:

alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

fzc:

basis:
pc-3-aug
method:
scf
restart:
no
grid:
default
frequencies:
no
checkpoint:
no
ar:
  Ar 0 0 0

gradient:
yes
symmetry:
c2v
test_method:
scf
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfpc3c2v.in0000644001335200001440000000274310250460732022707 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     S     [     0.000000000000     0.000000000000     0.580290160100 ]
     H     [     0.990039883600     0.000000000000    -0.285145080000 ]
     H     [    -0.990039883600     0.000000000000    -0.285145080000 ]
  }
)
% basis set specification
basis: (
  name = "pc-3"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfpc3c2v.out0000644001335200001440000002124010250460732023101 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n81
  Start Time: Sun Jan  9 18:48:54 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-3.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     3     2
      Maximum orthogonalization residual = 1.85534
      Minimum orthogonalization residual = 0.317269
      docc = [ 5 0 2 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =   13.1448202884

                      2797 integrals
      iter     1 energy = -394.0807044144 delta = 7.53776e-01
                      2795 integrals
      iter     2 energy = -394.3040167919 delta = 1.64378e-01
                      2797 integrals
      iter     3 energy = -394.3098964833 delta = 2.85771e-02
                      2796 integrals
      iter     4 energy = -394.3101780191 delta = 7.47406e-03
                      2797 integrals
      iter     5 energy = -394.3101840977 delta = 8.97384e-04
                      2796 integrals
      iter     6 energy = -394.3101841923 delta = 1.51716e-04
                      2797 integrals
      iter     7 energy = -394.3101842184 delta = 3.01669e-06

      HOMO is     2  B2 =  -0.277644
      LUMO is     3  B1 =   0.498034

      total scf energy = -394.3101842184

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            49    19    38    26
        Maximum orthogonalization residual = 6.84153
        Minimum orthogonalization residual = 0.000376832
        The number of electrons in the projected density = 17.9788

  docc = [ 5 0 2 2 ]
  nbasis = 132

  Molecular formula H2S

  MPQC options:
    matrixkit     = 
    filename      = basis2_h2sscfpc3c2v
    restart_file  = basis2_h2sscfpc3c2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3640223 bytes
  integral cache = 28219329 bytes
  nuclear repulsion energy =   13.1448202884

              19164032 integrals
  iter     1 energy = -398.4256089999 delta = 5.36894e-02
              20714138 integrals
  iter     2 energy = -398.6978281726 delta = 1.25546e-02
              20422074 integrals
  iter     3 energy = -398.7120259817 delta = 2.63628e-03
              21120894 integrals
  iter     4 energy = -398.7136799381 delta = 7.92965e-04
              20530954 integrals
  iter     5 energy = -398.7139249736 delta = 3.06671e-04
              21351700 integrals
  iter     6 energy = -398.7139371227 delta = 6.17547e-05
              20548765 integrals
  iter     7 energy = -398.7139388852 delta = 2.80674e-05
              21535511 integrals
  iter     8 energy = -398.7139389249 delta = 4.32739e-06
              20542917 integrals
  iter     9 energy = -398.7139389270 delta = 1.20007e-06
              20329295 integrals
  iter    10 energy = -398.7139389273 delta = 5.93182e-07
              21674031 integrals
  iter    11 energy = -398.7139389273 delta = 1.59678e-07
              21724199 integrals
  iter    12 energy = -398.7139389273 delta = 1.45479e-08

  HOMO is     2  B2 =  -0.385013
  LUMO is     6  A1 =   0.070706

  total scf energy = -398.7139389273

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   S   0.0000000000   0.0000000000  -0.0155655138
       2   H  -0.0015108727   0.0000000000   0.0077827569
       3   H   0.0015108727  -0.0000000000   0.0077827569
Value of the MolecularEnergy: -398.7139389273


  Gradient of the MolecularEnergy:
      1   -0.0127248378
      2    0.0079126434

  Function Parameters:
    value_accuracy    = 1.740740e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.740740e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2S
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     S [    0.0000000000     0.0000000000     0.5802901601]
         2     H [    0.9900398836     0.0000000000    -0.2851450800]
         3     H [   -0.9900398836    -0.0000000000    -0.2851450800]
      }
    )
    Atomic Masses:
       31.97207    1.00783    1.00783

    Bonds:
      STRE       s1     1.31497    1    2         S-H
      STRE       s2     1.31497    1    3         S-H
    Bends:
      BEND       b1    97.68387    2    1    3      H-S-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 132
    nshell = 42
    nprim  = 94
    name = "pc-3"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    S   -0.199676  5.724158  10.446583  0.027068  0.001308  0.000559
      2    H    0.099838  0.890566  0.008964  0.000623  0.000009
      3    H    0.099838  0.890566  0.008964  0.000623  0.000009

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_h2sscfpc3c2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         119.45 119.45
  NAO:                          0.26   0.26
  calc:                       118.92 118.92
    compute gradient:          33.82  33.82
      nuc rep:                  0.00   0.00
      one electron gradient:    0.35   0.35
      overlap gradient:         0.11   0.12
      two electron gradient:   33.36  33.36
        contribution:          31.69  31.69
          start thread:        31.68  31.68
          stop thread:          0.00   0.00
        setup:                  1.67   1.67
    vector:                    85.10  85.10
      density:                  0.00   0.01
      evals:                    0.05   0.05
      extrap:                   0.04   0.05
      fock:                    84.75  84.75
        accum:                  0.00   0.00
        ao_gmat:               84.07  84.06
          start thread:        84.05  84.06
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.08   0.06
        setup:                  0.25   0.25
        sum:                    0.00   0.00
        symm:                   0.32   0.32
  input:                        0.26   0.26
    vector:                     0.02   0.03
      density:                  0.01   0.00
      evals:                    0.00   0.00
      extrap:                   0.00   0.00
      fock:                     0.01   0.02
        accum:                  0.00   0.00
        ao_gmat:                0.00   0.01
          start thread:         0.00   0.01
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.00   0.00
        setup:                  0.01   0.00
        sum:                    0.00   0.00
        symm:                   0.00   0.01

  End Time: Sun Jan  9 18:50:53 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfpc3c2v.qci0000644001335200001440000000442610250460732023055 0ustar  cljanssuserssih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

state:
1
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

nah:
  Na 0 0  0.90
  H  0 0 -0.90

socc:
auto
fzv:

test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
label:
basis set test series 2
molecule:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

fixed:

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

followed:

alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

fzc:

basis:
pc-3
method:
scf
restart:
no
grid:
default
frequencies:
no
checkpoint:
no
ar:
  Ar 0 0 0

gradient:
yes
symmetry:
c2v
test_method:
scf
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfpc4augc2v.in0000644001335200001440000000274710250460732023411 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     S     [     0.000000000000     0.000000000000     0.580290160100 ]
     H     [     0.990039883600     0.000000000000    -0.285145080000 ]
     H     [    -0.990039883600     0.000000000000    -0.285145080000 ]
  }
)
% basis set specification
basis: (
  name = "pc-4-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfpc4augc2v.out0000644001335200001440000002132510250460732023603 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n113
  Start Time: Sun Jan  9 18:48:49 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-4-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     3     2
      Maximum orthogonalization residual = 1.85534
      Minimum orthogonalization residual = 0.317269
      docc = [ 5 0 2 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =   13.1448202884

                      2797 integrals
      iter     1 energy = -394.0807044144 delta = 7.53776e-01
                      2795 integrals
      iter     2 energy = -394.3040167919 delta = 1.64378e-01
                      2797 integrals
      iter     3 energy = -394.3098964833 delta = 2.85771e-02
                      2796 integrals
      iter     4 energy = -394.3101780191 delta = 7.47406e-03
                      2797 integrals
      iter     5 energy = -394.3101840977 delta = 8.97384e-04
                      2796 integrals
      iter     6 energy = -394.3101841923 delta = 1.51716e-04
                      2797 integrals
      iter     7 energy = -394.3101842184 delta = 3.01669e-06

      HOMO is     2  B2 =  -0.277644
      LUMO is     3  B1 =   0.498034

      total scf energy = -394.3101842184

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):           108    53    90    66
        Maximum orthogonalization residual = 9.84937
        Minimum orthogonalization residual = 4.33993e-06
        The number of electrons in the projected density = 17.9803

  docc = [ 5 0 2 2 ]
  nbasis = 317

  Molecular formula H2S

  MPQC options:
    matrixkit     = 
    filename      = basis2_h2sscfpc4augc2v
    restart_file  = basis2_h2sscfpc4augc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 13356928 bytes
  integral cache = 17836624 bytes
  nuclear repulsion energy =   13.1448202884

             648978202 integrals
  iter     1 energy = -398.4107284811 delta = 2.90039e-02
             657159483 integrals
  iter     2 energy = -398.6984590182 delta = 1.51643e-02
             652888357 integrals
  iter     3 energy = -398.7125585637 delta = 2.46715e-03
             669157232 integrals
  iter     4 energy = -398.7142003549 delta = 2.89986e-04
             658705002 integrals
  iter     5 energy = -398.7144685764 delta = 1.46698e-04
             652859444 integrals
  iter     6 energy = -398.7144994598 delta = 3.70603e-05
             673834498 integrals
  iter     7 energy = -398.7145018674 delta = 1.06569e-05
             657850644 integrals
  iter     8 energy = -398.7145020132 delta = 3.04056e-06
             676348918 integrals
  iter     9 energy = -398.7145020187 delta = 6.06239e-07
             655632003 integrals
  iter    10 energy = -398.7145020190 delta = 7.98963e-08
             655317886 integrals
  iter    11 energy = -398.7145020191 delta = 8.49941e-08

  HOMO is     2  B2 =  -0.385110
  LUMO is     6  A1 =   0.018172

  total scf energy = -398.7145020191

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   S   0.0000000000   0.0000000000  -0.0153741901
       2   H  -0.0014187565   0.0000000000   0.0076870951
       3   H   0.0014187565  -0.0000000000   0.0076870951
Value of the MolecularEnergy: -398.7145020191


  Gradient of the MolecularEnergy:
      1   -0.0125406678
      2    0.0079561982

  Function Parameters:
    value_accuracy    = 9.438201e-09 (1.000000e-08) (computed)
    gradient_accuracy = 9.438201e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2S
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     S [    0.0000000000     0.0000000000     0.5802901601]
         2     H [    0.9900398836     0.0000000000    -0.2851450800]
         3     H [   -0.9900398836    -0.0000000000    -0.2851450800]
      }
    )
    Atomic Masses:
       31.97207    1.00783    1.00783

    Bonds:
      STRE       s1     1.31497    1    2         S-H
      STRE       s2     1.31497    1    3         S-H
    Bends:
      BEND       b1    97.68387    2    1    3      H-S-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 317
    nshell = 79
    nprim  = 137
    name = "pc-4-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    S   -0.198368  5.725225  10.444549  0.026658  0.001037  0.000690  0.000209
      2    H    0.099184  0.888338  0.009083  0.002372  0.000900  0.000123
      3    H    0.099184  0.888338  0.009083  0.002372  0.000900  0.000123

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_h2sscfpc4augc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU    Wall
mpqc:                         4374.62 4374.82
  NAO:                           2.12    2.13
  calc:                       4370.99 4371.19
    compute gradient:         1129.93 1129.98
      nuc rep:                   0.00    0.00
      one electron gradient:     5.01    5.01
      overlap gradient:          1.12    1.12
      two electron gradient:  1123.79 1123.85
        contribution:         1108.14 1108.19
          start thread:       1108.11 1108.16
          stop thread:           0.00    0.00
        setup:                  15.65   15.65
    vector:                   3241.06 3241.21
      density:                   0.08    0.08
      evals:                     0.43    0.42
      extrap:                    0.27    0.29
      fock:                   3238.61 3238.80
        accum:                   0.00    0.00
        ao_gmat:              3233.35 3233.54
          start thread:       3233.35 3233.53
          stop thread:           0.00    0.00
        init pmax:               0.06    0.01
        local data:              0.33    0.33
        setup:                   2.01    2.00
        sum:                     0.00    0.00
        symm:                    2.48    2.48
  input:                         1.50    1.50
    vector:                      0.02    0.03
      density:                   0.00    0.00
      evals:                     0.00    0.00
      extrap:                    0.01    0.00
      fock:                      0.01    0.02
        accum:                   0.00    0.00
        ao_gmat:                 0.00    0.01
          start thread:          0.00    0.01
          stop thread:           0.00    0.00
        init pmax:               0.00    0.00
        local data:              0.00    0.00
        setup:                   0.01    0.00
        sum:                     0.00    0.00
        symm:                    0.00    0.01

  End Time: Sun Jan  9 20:01:44 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfpc4augc2v.qci0000644001335200001440000000443210250460732023550 0ustar  cljanssuserssih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

state:
1
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

nah:
  Na 0 0  0.90
  H  0 0 -0.90

socc:
auto
fzv:

test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
label:
basis set test series 2
molecule:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

fixed:

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

followed:

alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

fzc:

basis:
pc-4-aug
method:
scf
restart:
no
grid:
default
frequencies:
no
checkpoint:
no
ar:
  Ar 0 0 0

gradient:
yes
symmetry:
c2v
test_method:
scf
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfpc4c2v.in0000644001335200001440000000274310250460732022710 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     S     [     0.000000000000     0.000000000000     0.580290160100 ]
     H     [     0.990039883600     0.000000000000    -0.285145080000 ]
     H     [    -0.990039883600     0.000000000000    -0.285145080000 ]
  }
)
% basis set specification
basis: (
  name = "pc-4"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfpc4c2v.out0000644001335200001440000002143710250460732023112 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n112
  Start Time: Sun Jan  9 18:48:22 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-4.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     3     2
      Maximum orthogonalization residual = 1.85534
      Minimum orthogonalization residual = 0.317269
      docc = [ 5 0 2 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =   13.1448202884

                      2797 integrals
      iter     1 energy = -394.0807044144 delta = 7.53776e-01
                      2795 integrals
      iter     2 energy = -394.3040167919 delta = 1.64378e-01
                      2797 integrals
      iter     3 energy = -394.3098964833 delta = 2.85771e-02
                      2796 integrals
      iter     4 energy = -394.3101780191 delta = 7.47406e-03
                      2797 integrals
      iter     5 energy = -394.3101840977 delta = 8.97384e-04
                      2796 integrals
      iter     6 energy = -394.3101841923 delta = 1.51716e-04
                      2797 integrals
      iter     7 energy = -394.3101842184 delta = 3.01669e-06

      HOMO is     2  B2 =  -0.277644
      LUMO is     3  B1 =   0.498034

      total scf energy = -394.3101842184

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            81    37    66    47
        Maximum orthogonalization residual = 8.32971
        Minimum orthogonalization residual = 5.58992e-05
        The number of electrons in the projected density = 17.9801

  docc = [ 5 0 2 2 ]
  nbasis = 231

  Molecular formula H2S

  MPQC options:
    matrixkit     = 
    filename      = basis2_h2sscfpc4c2v
    restart_file  = basis2_h2sscfpc4c2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 13124488 bytes
  integral cache = 18446776 bytes
  nuclear repulsion energy =   13.1448202884

             171972597 integrals
  iter     1 energy = -398.4119810703 delta = 3.42094e-02
             179418679 integrals
  iter     2 energy = -398.6984146577 delta = 8.81406e-03
             177207296 integrals
  iter     3 energy = -398.7125727678 delta = 1.89276e-03
             185508666 integrals
  iter     4 energy = -398.7141358772 delta = 3.75663e-04
             179269700 integrals
  iter     5 energy = -398.7144489444 delta = 2.01112e-04
             175000547 integrals
  iter     6 energy = -398.7144739498 delta = 5.62565e-05
             188270121 integrals
  iter     7 energy = -398.7144765553 delta = 2.16033e-05
             175868188 integrals
  iter     8 energy = -398.7144766196 delta = 3.87782e-06
             190260107 integrals
  iter     9 energy = -398.7144766226 delta = 5.70247e-07
             177418819 integrals
  iter    10 energy = -398.7144766229 delta = 1.67232e-07
             177127536 integrals
  iter    11 energy = -398.7144766230 delta = 1.62105e-07
             191745486 integrals
  iter    12 energy = -398.7144766230 delta = 2.03681e-08

  HOMO is     2  B2 =  -0.385101
  LUMO is     6  A1 =   0.054477

  total scf energy = -398.7144766230

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   S   0.0000000000   0.0000000000  -0.0153691213
       2   H  -0.0014151498   0.0000000000   0.0076845607
       3   H   0.0014151498  -0.0000000000   0.0076845607
Value of the MolecularEnergy: -398.7144766230


  Gradient of the MolecularEnergy:
      1   -0.0125353483
      2    0.0079595849

  Function Parameters:
    value_accuracy    = 4.279950e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.279950e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2S
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     S [    0.0000000000     0.0000000000     0.5802901601]
         2     H [    0.9900398836     0.0000000000    -0.2851450800]
         3     H [   -0.9900398836    -0.0000000000    -0.2851450800]
      }
    )
    Atomic Masses:
       31.97207    1.00783    1.00783

    Bonds:
      STRE       s1     1.31497    1    2         S-H
      STRE       s2     1.31497    1    3         S-H
    Bends:
      BEND       b1    97.68387    2    1    3      H-S-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 231
    nshell = 63
    nprim  = 121
    name = "pc-4"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    S   -0.199065  5.725079  10.446008  0.026073  0.001115  0.000592  0.000198
      2    H    0.099532  0.888340  0.009739  0.001832  0.000554  0.000003
      3    H    0.099532  0.888340  0.009739  0.001832  0.000554  0.000003

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_h2sscfpc4c2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU    Wall
mpqc:                         1347.19 1347.19
  NAO:                           0.97    0.97
  calc:                       1345.44 1345.43
    compute gradient:          421.98  421.98
      nuc rep:                   0.00    0.00
      one electron gradient:     1.91    1.91
      overlap gradient:          0.53    0.53
      two electron gradient:   419.54  419.54
        contribution:          412.36  412.35
          start thread:        412.33  412.33
          stop thread:           0.00    0.00
        setup:                   7.18    7.19
    vector:                    923.46  923.45
      density:                   0.03    0.04
      evals:                     0.21    0.20
      extrap:                    0.13    0.15
      fock:                    922.24  922.25
        accum:                   0.00    0.00
        ao_gmat:               919.28  919.25
          start thread:        919.28  919.24
          stop thread:           0.00    0.00
        init pmax:               0.01    0.01
        local data:              0.16    0.19
        setup:                   1.16    1.16
        sum:                     0.00    0.00
        symm:                    1.36    1.39
  input:                         0.77    0.79
    vector:                      0.03    0.03
      density:                   0.00    0.00
      evals:                     0.00    0.00
      extrap:                    0.01    0.00
      fock:                      0.02    0.02
        accum:                   0.00    0.00
        ao_gmat:                 0.01    0.01
          start thread:          0.01    0.01
          stop thread:           0.00    0.00
        init pmax:               0.00    0.00
        local data:              0.00    0.00
        setup:                   0.00    0.00
        sum:                     0.00    0.00
        symm:                    0.01    0.01

  End Time: Sun Jan  9 19:10:50 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfpc4c2v.qci0000644001335200001440000000442610250460732023056 0ustar  cljanssuserssih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

state:
1
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

nah:
  Na 0 0  0.90
  H  0 0 -0.90

socc:
auto
fzv:

test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
label:
basis set test series 2
molecule:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

fixed:

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

followed:

alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

fzc:

basis:
pc-4
method:
scf
restart:
no
grid:
default
frequencies:
no
checkpoint:
no
ar:
  Ar 0 0 0

gradient:
yes
symmetry:
c2v
test_method:
scf
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfsto2gc2v.in0000644001335200001440000000274510250460732023262 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     S     [     0.000000000000     0.000000000000     0.580290160100 ]
     H     [     0.990039883600     0.000000000000    -0.285145080000 ]
     H     [    -0.990039883600     0.000000000000    -0.285145080000 ]
  }
)
% basis set specification
basis: (
  name = "STO-2G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfsto2gc2v.out0000644001335200001440000001767310250460732023471 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n99
  Start Time: Sun Jan  9 18:47:47 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-2g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     3     2
      Maximum orthogonalization residual = 1.85534
      Minimum orthogonalization residual = 0.317269
      docc = [ 5 0 2 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =   13.1448202884

                      2797 integrals
      iter     1 energy = -394.0807044144 delta = 7.53776e-01
                      2795 integrals
      iter     2 energy = -394.3040167919 delta = 1.64378e-01
                      2797 integrals
      iter     3 energy = -394.3098964833 delta = 2.85771e-02
                      2796 integrals
      iter     4 energy = -394.3101780191 delta = 7.47406e-03
                      2797 integrals
      iter     5 energy = -394.3101840977 delta = 8.97384e-04
                      2796 integrals
      iter     6 energy = -394.3101841923 delta = 1.51716e-04
                      2797 integrals
      iter     7 energy = -394.3101842184 delta = 3.01669e-06

      HOMO is     2  B2 =  -0.277644
      LUMO is     3  B1 =   0.498034

      total scf energy = -394.3101842184

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):             6     0     3     2
        Maximum orthogonalization residual = 1.88319
        Minimum orthogonalization residual = 0.281667
        The number of electrons in the projected density = 17.9059

  docc = [ 5 0 2 2 ]
  nbasis = 11

  Molecular formula H2S

  MPQC options:
    matrixkit     = 
    filename      = basis2_h2sscfsto2gc2v
    restart_file  = basis2_h2sscfsto2gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 13487 bytes
  integral cache = 31985457 bytes
  nuclear repulsion energy =   13.1448202884

                  2797 integrals
  iter     1 energy = -383.5200668256 delta = 7.56176e-01
                  2797 integrals
  iter     2 energy = -383.5267179875 delta = 2.24278e-02
                  2796 integrals
  iter     3 energy = -383.5268216239 delta = 3.90801e-03
                  2797 integrals
  iter     4 energy = -383.5268256621 delta = 1.11741e-03
                  2796 integrals
  iter     5 energy = -383.5268257960 delta = 1.66572e-04
                  2797 integrals
  iter     6 energy = -383.5268257861 delta = 1.35033e-05
                  2797 integrals
  iter     7 energy = -383.5268257861 delta = 7.58155e-08

  HOMO is     2  B2 =  -0.322447
  LUMO is     3  B1 =   0.451563

  total scf energy = -383.5268257861

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   S   0.0000000000   0.0000000000  -0.0472994986
       2   H  -0.0176369216  -0.0000000000   0.0236497493
       3   H   0.0176369216  -0.0000000000   0.0236497493
Value of the MolecularEnergy: -383.5268257861


  Gradient of the MolecularEnergy:
      1   -0.0435920543
      2   -0.0009335708

  Function Parameters:
    value_accuracy    = 1.407770e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.407770e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2S
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     S [    0.0000000000     0.0000000000     0.5802901601]
         2     H [    0.9900398836     0.0000000000    -0.2851450800]
         3     H [   -0.9900398836    -0.0000000000    -0.2851450800]
      }
    )
    Atomic Masses:
       31.97207    1.00783    1.00783

    Bonds:
      STRE       s1     1.31497    1    2         S-H
      STRE       s2     1.31497    1    3         S-H
    Bends:
      BEND       b1    97.68387    2    1    3      H-S-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 11
    nshell = 5
    nprim  = 10
    name = "STO-2G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    S   -0.144254  5.753991  10.390263
      2    H    0.072127  0.927873
      3    H    0.072127  0.927873

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_h2sscfsto2gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.13 0.13
  NAO:                        0.01 0.01
  calc:                       0.03 0.03
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.09 0.09
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:47:48 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfsto2gc2v.qci0000644001335200001440000000431410250460732023422 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
STO-2G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfsto3gc2v.in0000644001335200001440000000274510250460732023263 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     S     [     0.000000000000     0.000000000000     0.580290160100 ]
     H     [     0.990039883600     0.000000000000    -0.285145080000 ]
     H     [    -0.990039883600     0.000000000000    -0.285145080000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfsto3gc2v.out0000644001335200001440000001645410250460732023466 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n85
  Start Time: Sun Jan  9 18:49:46 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     3     2
      Maximum orthogonalization residual = 1.85534
      Minimum orthogonalization residual = 0.317269
      docc = [ 5 0 2 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):             6     0     3     2
  Maximum orthogonalization residual = 1.85534
  Minimum orthogonalization residual = 0.317269
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =   13.1448202884

                      2797 integrals
      iter     1 energy = -394.0807044144 delta = 7.53776e-01
                      2795 integrals
      iter     2 energy = -394.3040167919 delta = 1.64378e-01
                      2797 integrals
      iter     3 energy = -394.3098964833 delta = 2.85771e-02
                      2796 integrals
      iter     4 energy = -394.3101780191 delta = 7.47406e-03
                      2797 integrals
      iter     5 energy = -394.3101840977 delta = 8.97384e-04
                      2796 integrals
      iter     6 energy = -394.3101841923 delta = 1.51716e-04
                      2797 integrals
      iter     7 energy = -394.3101842184 delta = 3.01669e-06

      HOMO is     2  B2 =  -0.277644
      LUMO is     3  B1 =   0.498034

      total scf energy = -394.3101842184

  docc = [ 5 0 2 2 ]
  nbasis = 11

  Molecular formula H2S

  MPQC options:
    matrixkit     = 
    filename      = basis2_h2sscfsto3gc2v
    restart_file  = basis2_h2sscfsto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 20487 bytes
  integral cache = 31978457 bytes
  nuclear repulsion energy =   13.1448202884

                  2797 integrals
  iter     1 energy = -394.3101842184 delta = 7.57593e-01
                  2797 integrals
  iter     2 energy = -394.3101842184 delta = 8.90003e-10

  HOMO is     2  B2 =  -0.277644
  LUMO is     3  B1 =   0.498034

  total scf energy = -394.3101842184

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   S   0.0000000000   0.0000000000  -0.0292101908
       2   H  -0.0007098709  -0.0000000000   0.0146050954
       3   H   0.0007098709  -0.0000000000   0.0146050954
Value of the MolecularEnergy: -394.3101842184


  Gradient of the MolecularEnergy:
      1   -0.0230770647
      2    0.0189182762

  Function Parameters:
    value_accuracy    = 2.925841e-10 (1.000000e-08) (computed)
    gradient_accuracy = 2.925841e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2S
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     S [    0.0000000000     0.0000000000     0.5802901601]
         2     H [    0.9900398836     0.0000000000    -0.2851450800]
         3     H [   -0.9900398836    -0.0000000000    -0.2851450800]
      }
    )
    Atomic Masses:
       31.97207    1.00783    1.00783

    Bonds:
      STRE       s1     1.31497    1    2         S-H
      STRE       s2     1.31497    1    3         S-H
    Bends:
      BEND       b1    97.68387    2    1    3      H-S-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 11
    nshell = 5
    nprim  = 15
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    S    0.038126  5.770009  10.191865
      2    H   -0.019063  1.019063
      3    H   -0.019063  1.019063

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_h2sscfsto3gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.13 0.13
  NAO:                        0.01 0.01
  calc:                       0.04 0.04
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.02 0.01
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.08 0.09
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:49:46 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfsto3gc2v.qci0000644001335200001440000000431410250460732023423 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
STO-3G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfsto3gsc2v.in0000644001335200001440000000274610250460732023447 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     S     [     0.000000000000     0.000000000000     0.580290160100 ]
     H     [     0.990039883600     0.000000000000    -0.285145080000 ]
     H     [    -0.990039883600     0.000000000000    -0.285145080000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfsto3gsc2v.out0000644001335200001440000002034110250460732023637 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n99
  Start Time: Sun Jan  9 18:47:48 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-3gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     3     2
      Maximum orthogonalization residual = 1.85534
      Minimum orthogonalization residual = 0.317269
      docc = [ 5 0 2 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =   13.1448202884

                      2797 integrals
      iter     1 energy = -394.0807044144 delta = 7.53776e-01
                      2795 integrals
      iter     2 energy = -394.3040167919 delta = 1.64378e-01
                      2797 integrals
      iter     3 energy = -394.3098964833 delta = 2.85771e-02
                      2796 integrals
      iter     4 energy = -394.3101780191 delta = 7.47406e-03
                      2797 integrals
      iter     5 energy = -394.3101840977 delta = 8.97384e-04
                      2796 integrals
      iter     6 energy = -394.3101841923 delta = 1.51716e-04
                      2797 integrals
      iter     7 energy = -394.3101842184 delta = 3.01669e-06

      HOMO is     2  B2 =  -0.277644
      LUMO is     3  B1 =   0.498034

      total scf energy = -394.3101842184

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):             8     1     4     3
        Maximum orthogonalization residual = 1.89586
        Minimum orthogonalization residual = 0.260935
        The number of electrons in the projected density = 18

  docc = [ 5 0 2 2 ]
  nbasis = 16

  Molecular formula H2S

  MPQC options:
    matrixkit     = 
    filename      = basis2_h2sscfsto3gsc2v
    restart_file  = basis2_h2sscfsto3gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 112253 bytes
  integral cache = 31885571 bytes
  nuclear repulsion energy =   13.1448202884

                  9347 integrals
  iter     1 energy = -394.3101842184 delta = 5.27763e-01
                 11497 integrals
  iter     2 energy = -394.3416109856 delta = 2.16544e-02
                 11222 integrals
  iter     3 energy = -394.3428361154 delta = 5.88707e-03
                 11522 integrals
  iter     4 energy = -394.3429073667 delta = 9.56525e-04
                 11345 integrals
  iter     5 energy = -394.3429107340 delta = 2.42537e-04
                 11522 integrals
  iter     6 energy = -394.3429107919 delta = 5.46068e-05
                 11220 integrals
  iter     7 energy = -394.3429107914 delta = 7.27794e-06
                 11522 integrals
  iter     8 energy = -394.3429107938 delta = 1.51212e-06
                 11522 integrals
  iter     9 energy = -394.3429107938 delta = 1.14849e-07
                 11217 integrals
  iter    10 energy = -394.3429107938 delta = 2.57182e-08

  HOMO is     2  B2 =  -0.266182
  LUMO is     3  B1 =   0.436750

  total scf energy = -394.3429107938

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   S   0.0000000000   0.0000000000  -0.0202141528
       2   H   0.0060599507  -0.0000000000   0.0101070764
       3   H  -0.0060599507  -0.0000000000   0.0101070764
Value of the MolecularEnergy: -394.3429107938


  Gradient of the MolecularEnergy:
      1   -0.0134968846
      2    0.0256351098

  Function Parameters:
    value_accuracy    = 1.777485e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.777485e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2S
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     S [    0.0000000000     0.0000000000     0.5802901601]
         2     H [    0.9900398836     0.0000000000    -0.2851450800]
         3     H [   -0.9900398836    -0.0000000000    -0.2851450800]
      }
    )
    Atomic Masses:
       31.97207    1.00783    1.00783

    Bonds:
      STRE       s1     1.31497    1    2         S-H
      STRE       s2     1.31497    1    3         S-H
    Bends:
      BEND       b1    97.68387    2    1    3      H-S-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 16
    nshell = 6
    nprim  = 16
    name = "STO-3G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    S    0.086732  5.754132  10.135826  0.023311
      2    H   -0.043366  1.043366
      3    H   -0.043366  1.043366

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_h2sscfsto3gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.19 0.19
  NAO:                        0.01 0.01
  calc:                       0.09 0.09
    compute gradient:         0.03 0.03
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.02 0.02
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.06 0.06
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.06 0.04
        accum:                0.00 0.00
        ao_gmat:              0.05 0.02
          start thread:       0.05 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.09 0.09
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sun Jan  9 18:47:48 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfsto3gsc2v.qci0000644001335200001440000000431510250460732023607 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
STO-3G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfsto6gc2v.in0000644001335200001440000000274510250460732023266 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     S     [     0.000000000000     0.000000000000     0.580290160100 ]
     H     [     0.990039883600     0.000000000000    -0.285145080000 ]
     H     [    -0.990039883600     0.000000000000    -0.285145080000 ]
  }
)
% basis set specification
basis: (
  name = "STO-6G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfsto6gc2v.out0000644001335200001440000001767210250460732023474 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n85
  Start Time: Sun Jan  9 18:49:46 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-6g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     3     2
      Maximum orthogonalization residual = 1.85534
      Minimum orthogonalization residual = 0.317269
      docc = [ 5 0 2 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =   13.1448202884

                      2797 integrals
      iter     1 energy = -394.0807044144 delta = 7.53776e-01
                      2795 integrals
      iter     2 energy = -394.3040167919 delta = 1.64378e-01
                      2797 integrals
      iter     3 energy = -394.3098964833 delta = 2.85771e-02
                      2796 integrals
      iter     4 energy = -394.3101780191 delta = 7.47406e-03
                      2797 integrals
      iter     5 energy = -394.3101840977 delta = 8.97384e-04
                      2796 integrals
      iter     6 energy = -394.3101841923 delta = 1.51716e-04
                      2797 integrals
      iter     7 energy = -394.3101842184 delta = 3.01669e-06

      HOMO is     2  B2 =  -0.277644
      LUMO is     3  B1 =   0.498034

      total scf energy = -394.3101842184

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):             6     0     3     2
        Maximum orthogonalization residual = 1.8584
        Minimum orthogonalization residual = 0.317014
        The number of electrons in the projected density = 17.9938

  docc = [ 5 0 2 2 ]
  nbasis = 11

  Molecular formula H2S

  MPQC options:
    matrixkit     = 
    filename      = basis2_h2sscfsto6gc2v
    restart_file  = basis2_h2sscfsto6gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 58287 bytes
  integral cache = 31940657 bytes
  nuclear repulsion energy =   13.1448202884

                  2797 integrals
  iter     1 energy = -397.3093175206 delta = 7.57485e-01
                  2797 integrals
  iter     2 energy = -397.3095302619 delta = 2.95178e-03
                  2797 integrals
  iter     3 energy = -397.3095357788 delta = 7.99648e-04
                  2795 integrals
  iter     4 energy = -397.3095364425 delta = 2.96387e-04
                  2797 integrals
  iter     5 energy = -397.3095362317 delta = 4.32410e-05
                  2797 integrals
  iter     6 energy = -397.3095362318 delta = 4.08256e-06
                  2797 integrals
  iter     7 energy = -397.3095362318 delta = 1.36750e-08

  HOMO is     2  B2 =  -0.280543
  LUMO is     3  B1 =   0.494385

  total scf energy = -397.3095362318

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   S  -0.0000000000   0.0000000000  -0.0239415340
       2   H   0.0015008848  -0.0000000000   0.0119707670
       3   H  -0.0015008848  -0.0000000000   0.0119707670
Value of the MolecularEnergy: -397.3095362318


  Gradient of the MolecularEnergy:
      1   -0.0181284430
      2    0.0194936355

  Function Parameters:
    value_accuracy    = 2.502268e-10 (1.000000e-08) (computed)
    gradient_accuracy = 2.502268e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2S
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     S [    0.0000000000     0.0000000000     0.5802901601]
         2     H [    0.9900398836     0.0000000000    -0.2851450800]
         3     H [   -0.9900398836    -0.0000000000    -0.2851450800]
      }
    )
    Atomic Masses:
       31.97207    1.00783    1.00783

    Bonds:
      STRE       s1     1.31497    1    2         S-H
      STRE       s2     1.31497    1    3         S-H
    Bends:
      BEND       b1    97.68387    2    1    3      H-S-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 11
    nshell = 5
    nprim  = 30
    name = "STO-6G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    S    0.047578  5.762498  10.189925
      2    H   -0.023789  1.023789
      3    H   -0.023789  1.023789

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_h2sscfsto6gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.52 0.53
  NAO:                        0.00 0.01
  calc:                       0.42 0.41
    compute gradient:         0.21 0.21
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.20 0.19
        contribution:         0.08 0.08
          start thread:       0.08 0.08
          stop thread:        0.00 0.00
        setup:                0.12 0.12
    vector:                   0.21 0.21
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.19 0.18
        accum:                0.00 0.00
        ao_gmat:              0.19 0.17
          start thread:       0.19 0.16
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.10 0.11
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.03 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.01 0.00
        symm:                 0.00 0.01

  End Time: Sun Jan  9 18:49:47 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_h2sscfsto6gc2v.qci0000644001335200001440000000431410250460732023426 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
STO-6G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscf321gc2v.in0000644001335200001440000000263410250460732022747 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.626330593200 ]
    Cl     [     0.000000000000     0.000000000000    -0.626330593200 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscf321gc2v.out0000644001335200001440000001731110250460732023146 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n99
  Start Time: Sun Jan  9 18:47:48 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.70692
      Minimum orthogonalization residual = 0.34449
      docc = [ 5 0 2 2 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    7.1815214925

                      2662 integrals
      iter     1 energy = -455.0232590066 delta = 8.54197e-01
                      2645 integrals
      iter     2 energy = -455.1281983259 delta = 1.16645e-01
                      2662 integrals
      iter     3 energy = -455.1328904425 delta = 2.63318e-02
                      2661 integrals
      iter     4 energy = -455.1329545112 delta = 3.03869e-03
                      2662 integrals
      iter     5 energy = -455.1329555818 delta = 1.87396e-04
                      2662 integrals
      iter     6 energy = -455.1329555821 delta = 6.71550e-06

      HOMO is     2  B2 =  -0.424948
      LUMO is     6  A1 =   0.419837

      total scf energy = -455.1329555821

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):             9     0     3     3
        Maximum orthogonalization residual = 2.89425
        Minimum orthogonalization residual = 0.0616934
        The number of electrons in the projected density = 17.9266

  docc = [ 5 0 2 2 ]
  nbasis = 15

  Molecular formula HCl

  MPQC options:
    matrixkit     = 
    filename      = basis2_hclscf321gc2v
    restart_file  = basis2_hclscf321gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15965 bytes
  integral cache = 31982115 bytes
  nuclear repulsion energy =    7.1815214925

                 10364 integrals
  iter     1 energy = -457.7169542030 delta = 5.04147e-01
                 10365 integrals
  iter     2 energy = -457.8616236226 delta = 7.68797e-02
                 10360 integrals
  iter     3 energy = -457.8679493416 delta = 2.07683e-02
                 10365 integrals
  iter     4 energy = -457.8684303543 delta = 5.18959e-03
                 10360 integrals
  iter     5 energy = -457.8684585848 delta = 1.25835e-03
                 10365 integrals
  iter     6 energy = -457.8684589816 delta = 1.46177e-04
                 10356 integrals
  iter     7 energy = -457.8684589870 delta = 2.28377e-05
                 10365 integrals
  iter     8 energy = -457.8684589901 delta = 1.18070e-06
                 10359 integrals
  iter     9 energy = -457.8684589901 delta = 1.41837e-07

  HOMO is     2  B1 =  -0.479785
  LUMO is     6  A1 =   0.181696

  total scf energy = -457.8684589901

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0262400872
       2  Cl   0.0000000000   0.0000000000   0.0262400872
Value of the MolecularEnergy: -457.8684589901


  Gradient of the MolecularEnergy:
      1   -0.0262400872

  Function Parameters:
    value_accuracy    = 8.731548e-09 (1.000000e-08) (computed)
    gradient_accuracy = 8.731548e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HCl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.6263305932]
         2    Cl [    0.0000000000     0.0000000000    -0.6263305932]
      }
    )
    Atomic Masses:
        1.00783   34.96885

    Bonds:
      STRE       s1     1.25266    1    2         H-Cl

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 15
    nshell = 6
    nprim  = 12
    name = "3-21G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.268824  0.731176
      2   Cl   -0.268824  5.883905  11.384919

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_hclscf321gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.15 0.15
  NAO:                        0.01 0.01
  calc:                       0.05 0.06
    compute gradient:         0.01 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.04 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.01
      fock:                   0.02 0.03
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.09 0.09
    vector:                   0.03 0.02
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:48 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscf321gc2v.qci0000644001335200001440000000423210250460732023111 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
3-21G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscf321gsc2v.in0000644001335200001440000000263510250460732023133 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.626330593200 ]
    Cl     [     0.000000000000     0.000000000000    -0.626330593200 ]
  }
)
% basis set specification
basis: (
  name = "3-21G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscf321gsc2v.out0000644001335200001440000001763110250460732023336 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n99
  Start Time: Sun Jan  9 18:47:49 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.70692
      Minimum orthogonalization residual = 0.34449
      docc = [ 5 0 2 2 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    7.1815214925

                      2662 integrals
      iter     1 energy = -455.0232590066 delta = 8.54197e-01
                      2645 integrals
      iter     2 energy = -455.1281983259 delta = 1.16645e-01
                      2662 integrals
      iter     3 energy = -455.1328904425 delta = 2.63318e-02
                      2661 integrals
      iter     4 energy = -455.1329545112 delta = 3.03869e-03
                      2662 integrals
      iter     5 energy = -455.1329555818 delta = 1.87396e-04
                      2662 integrals
      iter     6 energy = -455.1329555821 delta = 6.71550e-06

      HOMO is     2  B2 =  -0.424948
      LUMO is     6  A1 =   0.419837

      total scf energy = -455.1329555821

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            12     1     4     4
        Maximum orthogonalization residual = 3.96373
        Minimum orthogonalization residual = 0.0226778
        The number of electrons in the projected density = 17.9356

  docc = [ 5 0 2 2 ]
  nbasis = 21

  Molecular formula HCl

  MPQC options:
    matrixkit     = 
    filename      = basis2_hclscf321gsc2v
    restart_file  = basis2_hclscf321gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 107396 bytes
  integral cache = 31888908 bytes
  nuclear repulsion energy =    7.1815214925

                 37257 integrals
  iter     1 energy = -457.7557476142 delta = 3.51812e-01
                 37257 integrals
  iter     2 energy = -457.9728101452 delta = 6.89960e-02
                 37214 integrals
  iter     3 energy = -457.9806531979 delta = 1.79115e-02
                 37257 integrals
  iter     4 energy = -457.9812269669 delta = 3.91636e-03
                 37214 integrals
  iter     5 energy = -457.9812693541 delta = 1.04333e-03
                 37257 integrals
  iter     6 energy = -457.9812707956 delta = 1.85633e-04
                 37208 integrals
  iter     7 energy = -457.9812708410 delta = 3.26908e-05
                 37257 integrals
  iter     8 energy = -457.9812708421 delta = 5.04824e-06
                 37214 integrals
  iter     9 energy = -457.9812708421 delta = 1.15682e-06
                 37257 integrals
  iter    10 energy = -457.9812708422 delta = 2.09543e-07
                 37214 integrals
  iter    11 energy = -457.9812708422 delta = 9.04280e-08

  HOMO is     2  B2 =  -0.475414
  LUMO is     6  A1 =   0.188059

  total scf energy = -457.9812708422

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0105557547
       2  Cl   0.0000000000   0.0000000000   0.0105557547
Value of the MolecularEnergy: -457.9812708422


  Gradient of the MolecularEnergy:
      1   -0.0105557547

  Function Parameters:
    value_accuracy    = 5.306237e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.306237e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HCl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.6263305932]
         2    Cl [    0.0000000000     0.0000000000    -0.6263305932]
      }
    )
    Atomic Masses:
        1.00783   34.96885

    Bonds:
      STRE       s1     1.25266    1    2         H-Cl

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 21
    nshell = 7
    nprim  = 13
    name = "3-21G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    H    0.263647  0.736353
      2   Cl   -0.263647  5.874288  11.374642  0.014717

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_hclscf321gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.19 0.19
  NAO:                        0.01 0.01
  calc:                       0.10 0.10
    compute gradient:         0.03 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.02 0.02
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.07 0.07
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.02 0.01
      fock:                   0.05 0.05
        accum:                0.00 0.00
        ao_gmat:              0.01 0.02
          start thread:       0.01 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.08 0.09
    vector:                   0.03 0.02
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:49 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscf321gsc2v.qci0000644001335200001440000000423310250460732023275 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
3-21G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscf321ppgc2v.in0000644001335200001440000000263610250460732023311 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.626330593200 ]
    Cl     [     0.000000000000     0.000000000000    -0.626330593200 ]
  }
)
% basis set specification
basis: (
  name = "3-21++G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscf321ppgc2v.out0000644001335200001440000001745610250460732023520 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n85
  Start Time: Sun Jan  9 18:49:47 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21PPg.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.70692
      Minimum orthogonalization residual = 0.34449
      docc = [ 5 0 2 2 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    7.1815214925

                      2662 integrals
      iter     1 energy = -455.0232590066 delta = 8.54197e-01
                      2645 integrals
      iter     2 energy = -455.1281983259 delta = 1.16645e-01
                      2662 integrals
      iter     3 energy = -455.1328904425 delta = 2.63318e-02
                      2661 integrals
      iter     4 energy = -455.1329545112 delta = 3.03869e-03
                      2662 integrals
      iter     5 energy = -455.1329555818 delta = 1.87396e-04
                      2662 integrals
      iter     6 energy = -455.1329555821 delta = 6.71550e-06

      HOMO is     2  B2 =  -0.424948
      LUMO is     6  A1 =   0.419837

      total scf energy = -455.1329555821

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            12     0     4     4
        Maximum orthogonalization residual = 3.94215
        Minimum orthogonalization residual = 0.0142365
        The number of electrons in the projected density = 17.9417

  docc = [ 5 0 2 2 ]
  nbasis = 20

  Molecular formula HCl

  MPQC options:
    matrixkit     = 
    filename      = basis2_hclscf321ppgc2v
    restart_file  = basis2_hclscf321ppgc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 18908 bytes
  integral cache = 31977732 bytes
  nuclear repulsion energy =    7.1815214925

                 28791 integrals
  iter     1 energy = -457.7174614243 delta = 3.88438e-01
                 28791 integrals
  iter     2 energy = -457.8701972292 delta = 6.73550e-02
                 28789 integrals
  iter     3 energy = -457.8770042991 delta = 1.87055e-02
                 28791 integrals
  iter     4 energy = -457.8776202170 delta = 3.67890e-03
                 28789 integrals
  iter     5 energy = -457.8776695723 delta = 1.29944e-03
                 28791 integrals
  iter     6 energy = -457.8776711325 delta = 1.65891e-04
                 28789 integrals
  iter     7 energy = -457.8776711865 delta = 3.74798e-05
                 28791 integrals
  iter     8 energy = -457.8776711867 delta = 2.27714e-06
                 28790 integrals
  iter     9 energy = -457.8776711867 delta = 3.42067e-07
                 28791 integrals
  iter    10 energy = -457.8776711867 delta = 3.33310e-08

  HOMO is     2  B1 =  -0.483014
  LUMO is     6  A1 =   0.037092

  total scf energy = -457.8776711867

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0280756867
       2  Cl   0.0000000000   0.0000000000   0.0280756867
Value of the MolecularEnergy: -457.8776711867


  Gradient of the MolecularEnergy:
      1   -0.0280756867

  Function Parameters:
    value_accuracy    = 3.602161e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.602161e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HCl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.6263305932]
         2    Cl [    0.0000000000     0.0000000000    -0.6263305932]
      }
    )
    Atomic Masses:
        1.00783   34.96885

    Bonds:
      STRE       s1     1.25266    1    2         H-Cl

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 20
    nshell = 8
    nprim  = 14
    name = "3-21++G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.256614  0.743386
      2   Cl   -0.256614  5.889599  11.367015

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_hclscf321ppgc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.18 0.19
  NAO:                        0.01 0.01
  calc:                       0.09 0.09
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.02 0.02
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.07 0.07
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.01
      fock:                   0.04 0.05
        accum:                0.00 0.00
        ao_gmat:              0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.08 0.09
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:49:47 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscf321ppgc2v.qci0000644001335200001440000000423410250460732023453 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
3-21++G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscf321ppgsc2v.in0000644001335200001440000000263710250460732023475 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.626330593200 ]
    Cl     [     0.000000000000     0.000000000000    -0.626330593200 ]
  }
)
% basis set specification
basis: (
  name = "3-21++G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscf321ppgsc2v.out0000644001335200001440000001764310250460732023701 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n74
  Start Time: Sun Jan  9 18:47:40 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21PPgS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.70692
      Minimum orthogonalization residual = 0.34449
      docc = [ 5 0 2 2 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    7.1815214925

                      2662 integrals
      iter     1 energy = -455.0232590066 delta = 8.54197e-01
                      2645 integrals
      iter     2 energy = -455.1281983259 delta = 1.16645e-01
                      2662 integrals
      iter     3 energy = -455.1328904425 delta = 2.63318e-02
                      2661 integrals
      iter     4 energy = -455.1329545112 delta = 3.03869e-03
                      2662 integrals
      iter     5 energy = -455.1329555818 delta = 1.87396e-04
                      2662 integrals
      iter     6 energy = -455.1329555821 delta = 6.71550e-06

      HOMO is     2  B2 =  -0.424948
      LUMO is     6  A1 =   0.419837

      total scf energy = -455.1329555821

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            15     1     5     5
        Maximum orthogonalization residual = 4.84426
        Minimum orthogonalization residual = 0.0132421
        The number of electrons in the projected density = 17.9478

  docc = [ 5 0 2 2 ]
  nbasis = 26

  Molecular formula HCl

  MPQC options:
    matrixkit     = 
    filename      = basis2_hclscf321ppgsc2v
    restart_file  = basis2_hclscf321ppgsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 110565 bytes
  integral cache = 31883819 bytes
  nuclear repulsion energy =    7.1815214925

                 79335 integrals
  iter     1 energy = -457.7635086041 delta = 2.88749e-01
                 79335 integrals
  iter     2 energy = -457.9772969471 delta = 5.51926e-02
                 79291 integrals
  iter     3 energy = -457.9858016765 delta = 1.49175e-02
                 79335 integrals
  iter     4 energy = -457.9865544741 delta = 3.03125e-03
                 79291 integrals
  iter     5 energy = -457.9866188155 delta = 1.03871e-03
                 79335 integrals
  iter     6 energy = -457.9866222391 delta = 1.88051e-04
                 79285 integrals
  iter     7 energy = -457.9866224131 delta = 4.49614e-05
                 79335 integrals
  iter     8 energy = -457.9866224178 delta = 7.47841e-06
                 79286 integrals
  iter     9 energy = -457.9866224179 delta = 1.29056e-06
                 79335 integrals
  iter    10 energy = -457.9866224179 delta = 1.96839e-07
                 79292 integrals
  iter    11 energy = -457.9866224179 delta = 7.77093e-08

  HOMO is     2  B2 =  -0.479159
  LUMO is     6  A1 =   0.039875

  total scf energy = -457.9866224179

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0114992490
       2  Cl   0.0000000000   0.0000000000   0.0114992490
Value of the MolecularEnergy: -457.9866224179


  Gradient of the MolecularEnergy:
      1   -0.0114992490

  Function Parameters:
    value_accuracy    = 6.328878e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.328878e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HCl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.6263305932]
         2    Cl [    0.0000000000     0.0000000000    -0.6263305932]
      }
    )
    Atomic Masses:
        1.00783   34.96885

    Bonds:
      STRE       s1     1.25266    1    2         H-Cl

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 26
    nshell = 9
    nprim  = 15
    name = "3-21++G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    H    0.251336  0.748664
      2   Cl   -0.251336  5.879938  11.356783  0.014616

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_hclscf321ppgsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.24 0.25
  NAO:                        0.02 0.01
  calc:                       0.14 0.14
    compute gradient:         0.03 0.04
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.02 0.03
        contribution:         0.01 0.02
          start thread:       0.01 0.02
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.11 0.11
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.00 0.01
      fock:                   0.10 0.08
        accum:                0.00 0.00
        ao_gmat:              0.06 0.04
          start thread:       0.05 0.04
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.08 0.10
    vector:                   0.03 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.03 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:47:40 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscf321ppgsc2v.qci0000644001335200001440000000423510250460732023637 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
3-21++G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscf431gc2v.in0000644001335200001440000000263410250460732022751 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.626330593200 ]
    Cl     [     0.000000000000     0.000000000000    -0.626330593200 ]
  }
)
% basis set specification
basis: (
  name = "4-31G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscf431gc2v.out0000644001335200001440000001744310250460732023156 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n99
  Start Time: Sun Jan  9 18:47:50 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/4-31g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.70692
      Minimum orthogonalization residual = 0.34449
      docc = [ 5 0 2 2 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    7.1815214925

                      2662 integrals
      iter     1 energy = -455.0232590066 delta = 8.54197e-01
                      2645 integrals
      iter     2 energy = -455.1281983259 delta = 1.16645e-01
                      2662 integrals
      iter     3 energy = -455.1328904425 delta = 2.63318e-02
                      2661 integrals
      iter     4 energy = -455.1329545112 delta = 3.03869e-03
                      2662 integrals
      iter     5 energy = -455.1329555818 delta = 1.87396e-04
                      2662 integrals
      iter     6 energy = -455.1329555821 delta = 6.71550e-06

      HOMO is     2  B2 =  -0.424948
      LUMO is     6  A1 =   0.419837

      total scf energy = -455.1329555821

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):             9     0     3     3
        Maximum orthogonalization residual = 2.87144
        Minimum orthogonalization residual = 0.069701
        The number of electrons in the projected density = 17.9409

  docc = [ 5 0 2 2 ]
  nbasis = 15

  Molecular formula HCl

  MPQC options:
    matrixkit     = 
    filename      = basis2_hclscf431gc2v
    restart_file  = basis2_hclscf431gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 22237 bytes
  integral cache = 31975843 bytes
  nuclear repulsion energy =    7.1815214925

                 10365 integrals
  iter     1 energy = -459.4201551712 delta = 5.02395e-01
                 10365 integrals
  iter     2 energy = -459.5574027622 delta = 6.85241e-02
                 10360 integrals
  iter     3 energy = -459.5621341184 delta = 1.62861e-02
                 10365 integrals
  iter     4 energy = -459.5624383009 delta = 3.80677e-03
                 10360 integrals
  iter     5 energy = -459.5624546026 delta = 8.53512e-04
                 10365 integrals
  iter     6 energy = -459.5624548448 delta = 1.04245e-04
                 10364 integrals
  iter     7 energy = -459.5624548504 delta = 1.72954e-05
                 10365 integrals
  iter     8 energy = -459.5624548506 delta = 1.24291e-06
                 10360 integrals
  iter     9 energy = -459.5624548506 delta = 1.33872e-07
                 10365 integrals
  iter    10 energy = -459.5624548506 delta = 1.08382e-08

  HOMO is     2  B1 =  -0.472298
  LUMO is     6  A1 =   0.174149

  total scf energy = -459.5624548506

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0284608948
       2  Cl   0.0000000000   0.0000000000   0.0284608948
Value of the MolecularEnergy: -459.5624548506


  Gradient of the MolecularEnergy:
      1   -0.0284608948

  Function Parameters:
    value_accuracy    = 1.693646e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.693646e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HCl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.6263305932]
         2    Cl [    0.0000000000     0.0000000000    -0.6263305932]
      }
    )
    Atomic Masses:
        1.00783   34.96885

    Bonds:
      STRE       s1     1.25266    1    2         H-Cl

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 15
    nshell = 6
    nprim  = 16
    name = "4-31G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.277149  0.722851
      2   Cl   -0.277149  5.885006  11.392143

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_hclscf431gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.17 0.18
  NAO:                        0.01 0.01
  calc:                       0.09 0.09
    compute gradient:         0.03 0.03
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.03 0.03
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.02 0.02
    vector:                   0.06 0.06
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.05 0.04
        accum:                0.00 0.00
        ao_gmat:              0.03 0.02
          start thread:       0.03 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.07 0.08
    vector:                   0.03 0.02
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:47:50 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscf431gc2v.qci0000644001335200001440000000423210250460732023113 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
4-31G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscf6311gc2v.in0000644001335200001440000000263510250460732023035 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.626330593200 ]
    Cl     [     0.000000000000     0.000000000000    -0.626330593200 ]
  }
)
% basis set specification
basis: (
  name = "6-311G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscf6311gc2v.out0000644001335200001440000001760510250460732023241 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n74
  Start Time: Sun Jan  9 18:47:41 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.70692
      Minimum orthogonalization residual = 0.34449
      docc = [ 5 0 2 2 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    7.1815214925

                      2662 integrals
      iter     1 energy = -455.0232590066 delta = 8.54197e-01
                      2645 integrals
      iter     2 energy = -455.1281983259 delta = 1.16645e-01
                      2662 integrals
      iter     3 energy = -455.1328904425 delta = 2.63318e-02
                      2661 integrals
      iter     4 energy = -455.1329545112 delta = 3.03869e-03
                      2662 integrals
      iter     5 energy = -455.1329555818 delta = 1.87396e-04
                      2662 integrals
      iter     6 energy = -455.1329555821 delta = 6.71550e-06

      HOMO is     2  B2 =  -0.424948
      LUMO is     6  A1 =   0.419837

      total scf energy = -455.1329555821

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            14     0     5     5
        Maximum orthogonalization residual = 3.70444
        Minimum orthogonalization residual = 0.0271396
        The number of electrons in the projected density = 17.9799

  docc = [ 5 0 2 2 ]
  nbasis = 24

  Molecular formula HCl

  MPQC options:
    matrixkit     = 
    filename      = basis2_hclscf6311gc2v
    restart_file  = basis2_hclscf6311gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 48921 bytes
  integral cache = 31946279 bytes
  nuclear repulsion energy =    7.1815214925

                 49875 integrals
  iter     1 energy = -459.4853134482 delta = 3.59274e-01
                 50363 integrals
  iter     2 energy = -460.0566513887 delta = 7.47584e-02
                 49755 integrals
  iter     3 energy = -460.0643700945 delta = 1.49867e-02
                 50444 integrals
  iter     4 energy = -460.0647808559 delta = 2.80168e-03
                 50058 integrals
  iter     5 energy = -460.0648201940 delta = 9.21147e-04
                 50445 integrals
  iter     6 energy = -460.0648223898 delta = 1.44637e-04
                 50134 integrals
  iter     7 energy = -460.0648226039 delta = 5.34382e-05
                 50445 integrals
  iter     8 energy = -460.0648226098 delta = 8.02068e-06
                 49874 integrals
  iter     9 energy = -460.0648226098 delta = 1.02725e-06
                 50445 integrals
  iter    10 energy = -460.0648226099 delta = 1.25426e-07
                 49922 integrals
  iter    11 energy = -460.0648226099 delta = 1.85494e-08

  HOMO is     2  B2 =  -0.482602
  LUMO is     6  A1 =   0.119249

  total scf energy = -460.0648226099

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0362476974
       2  Cl   0.0000000000   0.0000000000   0.0362476974
Value of the MolecularEnergy: -460.0648226099


  Gradient of the MolecularEnergy:
      1   -0.0362476974

  Function Parameters:
    value_accuracy    = 8.140998e-10 (1.000000e-08) (computed)
    gradient_accuracy = 8.140998e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HCl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.6263305932]
         2    Cl [    0.0000000000     0.0000000000    -0.6263305932]
      }
    )
    Atomic Masses:
        1.00783   34.96885

    Bonds:
      STRE       s1     1.25266    1    2         H-Cl

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 24
    nshell = 14
    nprim  = 28
    name = "6-311G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.239774  0.760226
      2   Cl   -0.239774  5.896080  11.343694

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_hclscf6311gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.34 0.36
  NAO:                        0.02 0.02
  calc:                       0.24 0.24
    compute gradient:         0.07 0.07
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.06 0.06
        contribution:         0.04 0.04
          start thread:       0.04 0.04
          stop thread:        0.00 0.00
        setup:                0.02 0.02
    vector:                   0.17 0.17
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.15 0.15
        accum:                0.00 0.00
        ao_gmat:              0.09 0.10
          start thread:       0.09 0.10
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.00 0.02
        sum:                  0.00 0.00
        symm:                 0.04 0.02
  input:                      0.08 0.10
    vector:                   0.03 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:47:41 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscf6311gc2v.qci0000644001335200001440000000423310250460732023177 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-311G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscf6311gsc2v.in0000644001335200001440000000263610250460732023221 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.626330593200 ]
    Cl     [     0.000000000000     0.000000000000    -0.626330593200 ]
  }
)
% basis set specification
basis: (
  name = "6-311G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscf6311gsc2v.out0000644001335200001440000001777110250460732023430 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n85
  Start Time: Sun Jan  9 18:49:49 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.70692
      Minimum orthogonalization residual = 0.34449
      docc = [ 5 0 2 2 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    7.1815214925

                      2662 integrals
      iter     1 energy = -455.0232590066 delta = 8.54197e-01
                      2645 integrals
      iter     2 energy = -455.1281983259 delta = 1.16645e-01
                      2662 integrals
      iter     3 energy = -455.1328904425 delta = 2.63318e-02
                      2661 integrals
      iter     4 energy = -455.1329545112 delta = 3.03869e-03
                      2662 integrals
      iter     5 energy = -455.1329555818 delta = 1.87396e-04
                      2662 integrals
      iter     6 energy = -455.1329555821 delta = 6.71550e-06

      HOMO is     2  B2 =  -0.424948
      LUMO is     6  A1 =   0.419837

      total scf energy = -455.1329555821

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            16     1     6     6
        Maximum orthogonalization residual = 3.71778
        Minimum orthogonalization residual = 0.027088
        The number of electrons in the projected density = 17.9799

  docc = [ 5 0 2 2 ]
  nbasis = 29

  Molecular formula HCl

  MPQC options:
    matrixkit     = 
    filename      = basis2_hclscf6311gsc2v
    restart_file  = basis2_hclscf6311gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 127872 bytes
  integral cache = 31865168 bytes
  nuclear repulsion energy =    7.1815214925

                103250 integrals
  iter     1 energy = -459.4847822228 delta = 2.98347e-01
                107471 integrals
  iter     2 energy = -460.0760940093 delta = 6.19874e-02
                105865 integrals
  iter     3 energy = -460.0853884495 delta = 1.30091e-02
                107589 integrals
  iter     4 energy = -460.0859307429 delta = 2.38277e-03
                106245 integrals
  iter     5 energy = -460.0859848191 delta = 8.17297e-04
                107620 integrals
  iter     6 energy = -460.0859886207 delta = 1.54686e-04
                106502 integrals
  iter     7 energy = -460.0859889788 delta = 5.59064e-05
                107620 integrals
  iter     8 energy = -460.0859889872 delta = 7.36744e-06
                106462 integrals
  iter     9 energy = -460.0859889874 delta = 1.78392e-06
                107620 integrals
  iter    10 energy = -460.0859889875 delta = 2.65405e-07
                106991 integrals
  iter    11 energy = -460.0859889875 delta = 7.48470e-08
                107620 integrals
  iter    12 energy = -460.0859889875 delta = 1.19798e-08

  HOMO is     2  B1 =  -0.478651
  LUMO is     6  A1 =   0.125090

  total scf energy = -460.0859889875

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0136241844
       2  Cl   0.0000000000   0.0000000000   0.0136241843
Value of the MolecularEnergy: -460.0859889875


  Gradient of the MolecularEnergy:
      1   -0.0136241843

  Function Parameters:
    value_accuracy    = 1.598492e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.598492e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HCl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.6263305932]
         2    Cl [    0.0000000000     0.0000000000    -0.6263305932]
      }
    )
    Atomic Masses:
        1.00783   34.96885

    Bonds:
      STRE       s1     1.25266    1    2         H-Cl

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 29
    nshell = 15
    nprim  = 29
    name = "6-311G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    H    0.234948  0.765052
      2   Cl   -0.234948  5.887047  11.335215  0.012686

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_hclscf6311gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.48 0.49
  NAO:                        0.02 0.02
  calc:                       0.36 0.36
    compute gradient:         0.09 0.09
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.08 0.08
        contribution:         0.05 0.05
          start thread:       0.05 0.05
          stop thread:        0.00 0.00
        setup:                0.03 0.03
    vector:                   0.27 0.27
      density:                0.01 0.00
      evals:                  0.02 0.01
      extrap:                 0.00 0.01
      fock:                   0.23 0.23
        accum:                0.00 0.00
        ao_gmat:              0.16 0.17
          start thread:       0.16 0.17
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.02 0.02
        sum:                  0.00 0.00
        symm:                 0.04 0.03
  input:                      0.10 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:49:49 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscf6311gsc2v.qci0000644001335200001440000000423410250460732023363 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-311G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscf6311gssc2v.in0000644001335200001440000000263710250460732023405 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.626330593200 ]
    Cl     [     0.000000000000     0.000000000000    -0.626330593200 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscf6311gssc2v.out0000644001335200001440000002001110250460732023570 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n99
  Start Time: Sun Jan  9 18:47:51 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311gSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.70692
      Minimum orthogonalization residual = 0.34449
      docc = [ 5 0 2 2 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    7.1815214925

                      2662 integrals
      iter     1 energy = -455.0232590066 delta = 8.54197e-01
                      2645 integrals
      iter     2 energy = -455.1281983259 delta = 1.16645e-01
                      2662 integrals
      iter     3 energy = -455.1328904425 delta = 2.63318e-02
                      2661 integrals
      iter     4 energy = -455.1329545112 delta = 3.03869e-03
                      2662 integrals
      iter     5 energy = -455.1329555818 delta = 1.87396e-04
                      2662 integrals
      iter     6 energy = -455.1329555821 delta = 6.71550e-06

      HOMO is     2  B2 =  -0.424948
      LUMO is     6  A1 =   0.419837

      total scf energy = -455.1329555821

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            17     1     7     7
        Maximum orthogonalization residual = 3.77978
        Minimum orthogonalization residual = 0.0263648
        The number of electrons in the projected density = 17.9802

  docc = [ 5 0 2 2 ]
  nbasis = 32

  Molecular formula HCl

  MPQC options:
    matrixkit     = 
    filename      = basis2_hclscf6311gssc2v
    restart_file  = basis2_hclscf6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 131200 bytes
  integral cache = 31860352 bytes
  nuclear repulsion energy =    7.1815214925

                151943 integrals
  iter     1 energy = -459.4870743811 delta = 2.70324e-01
                156500 integrals
  iter     2 energy = -460.0838172121 delta = 5.71528e-02
                154240 integrals
  iter     3 energy = -460.0936920972 delta = 1.19233e-02
                156784 integrals
  iter     4 energy = -460.0943022024 delta = 2.17301e-03
                155275 integrals
  iter     5 energy = -460.0943647083 delta = 7.70506e-04
                156784 integrals
  iter     6 energy = -460.0943700549 delta = 1.64419e-04
                154991 integrals
  iter     7 energy = -460.0943705259 delta = 5.71054e-05
                156784 integrals
  iter     8 energy = -460.0943705378 delta = 8.58233e-06
                155613 integrals
  iter     9 energy = -460.0943705383 delta = 1.90859e-06
                156784 integrals
  iter    10 energy = -460.0943705383 delta = 3.66591e-07
                155683 integrals
  iter    11 energy = -460.0943705384 delta = 1.14474e-07
                156784 integrals
  iter    12 energy = -460.0943705384 delta = 1.72256e-08

  HOMO is     2  B2 =  -0.478822
  LUMO is     6  A1 =   0.127363

  total scf energy = -460.0943705384

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0124018679
       2  Cl   0.0000000000   0.0000000000   0.0124018679
Value of the MolecularEnergy: -460.0943705384


  Gradient of the MolecularEnergy:
      1   -0.0124018679

  Function Parameters:
    value_accuracy    = 2.580963e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.580963e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HCl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.6263305932]
         2    Cl [    0.0000000000     0.0000000000    -0.6263305932]
      }
    )
    Atomic Masses:
        1.00783   34.96885

    Bonds:
      STRE       s1     1.25266    1    2         H-Cl

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 32
    nshell = 16
    nprim  = 30
    name = "6-311G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    H    0.240833  0.750892  0.008275
      2   Cl   -0.240833  5.885497  11.345625  0.009711

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_hclscf6311gssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.61 0.60
  NAO:                        0.03 0.02
  calc:                       0.48 0.48
    compute gradient:         0.14 0.14
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.13 0.12
        contribution:         0.10 0.09
          start thread:       0.10 0.09
          stop thread:        0.00 0.00
        setup:                0.03 0.03
    vector:                   0.34 0.34
      density:                0.01 0.00
      evals:                  0.02 0.01
      extrap:                 0.01 0.01
      fock:                   0.29 0.30
        accum:                0.00 0.00
        ao_gmat:              0.23 0.24
          start thread:       0.23 0.24
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.05 0.02
        sum:                  0.00 0.00
        symm:                 0.01 0.03
  input:                      0.10 0.10
    vector:                   0.03 0.02
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:47:51 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscf6311gssc2v.qci0000644001335200001440000000423510250460732023547 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-311G**
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscf631gc2v.in0000644001335200001440000000263410250460732022753 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.626330593200 ]
    Cl     [     0.000000000000     0.000000000000    -0.626330593200 ]
  }
)
% basis set specification
basis: (
  name = "6-31G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscf631gc2v.out0000644001335200001440000001744510250460732023162 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n114
  Start Time: Sun Jan  9 18:47:50 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.70692
      Minimum orthogonalization residual = 0.34449
      docc = [ 5 0 2 2 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    7.1815214925

                      2662 integrals
      iter     1 energy = -455.0232590066 delta = 8.54197e-01
                      2645 integrals
      iter     2 energy = -455.1281983259 delta = 1.16645e-01
                      2662 integrals
      iter     3 energy = -455.1328904425 delta = 2.63318e-02
                      2661 integrals
      iter     4 energy = -455.1329545112 delta = 3.03869e-03
                      2662 integrals
      iter     5 energy = -455.1329555818 delta = 1.87396e-04
                      2662 integrals
      iter     6 energy = -455.1329555821 delta = 6.71550e-06

      HOMO is     2  B2 =  -0.424948
      LUMO is     6  A1 =   0.419837

      total scf energy = -455.1329555821

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):             9     0     3     3
        Maximum orthogonalization residual = 2.98375
        Minimum orthogonalization residual = 0.0533382
        The number of electrons in the projected density = 17.9411

  docc = [ 5 0 2 2 ]
  nbasis = 15

  Molecular formula HCl

  MPQC options:
    matrixkit     = 
    filename      = basis2_hclscf631gc2v
    restart_file  = basis2_hclscf631gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 30301 bytes
  integral cache = 31967779 bytes
  nuclear repulsion energy =    7.1815214925

                 10365 integrals
  iter     1 energy = -459.9047569846 delta = 5.26948e-01
                 10365 integrals
  iter     2 energy = -460.0299352102 delta = 8.02445e-02
                 10360 integrals
  iter     3 energy = -460.0355715262 delta = 1.93389e-02
                 10365 integrals
  iter     4 energy = -460.0360281358 delta = 5.56637e-03
                 10364 integrals
  iter     5 energy = -460.0360555579 delta = 1.25629e-03
                 10365 integrals
  iter     6 energy = -460.0360561463 delta = 2.07472e-04
                 10365 integrals
  iter     7 energy = -460.0360561516 delta = 1.93823e-05
                 10365 integrals
  iter     8 energy = -460.0360561516 delta = 1.46058e-06
                 10363 integrals
  iter     9 energy = -460.0360561516 delta = 1.74104e-07
                 10365 integrals
  iter    10 energy = -460.0360561516 delta = 1.02897e-08

  HOMO is     2  B2 =  -0.479781
  LUMO is     6  A1 =   0.168654

  total scf energy = -460.0360561516

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0288728361
       2  Cl   0.0000000000   0.0000000000   0.0288728361
Value of the MolecularEnergy: -460.0360561516


  Gradient of the MolecularEnergy:
      1   -0.0288728361

  Function Parameters:
    value_accuracy    = 1.672752e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.672752e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HCl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.6263305932]
         2    Cl [    0.0000000000     0.0000000000    -0.6263305932]
      }
    )
    Atomic Masses:
        1.00783   34.96885

    Bonds:
      STRE       s1     1.25266    1    2         H-Cl

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 15
    nshell = 6
    nprim  = 20
    name = "6-31G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.282679  0.717321
      2   Cl   -0.282679  5.885016  11.397663

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_hclscf631gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.29 0.30
  NAO:                        0.01 0.01
  calc:                       0.19 0.20
    compute gradient:         0.07 0.07
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.06 0.07
        contribution:         0.01 0.02
          start thread:       0.01 0.02
          stop thread:        0.00 0.00
        setup:                0.05 0.05
    vector:                   0.12 0.13
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.12 0.10
        accum:                0.00 0.00
        ao_gmat:              0.09 0.08
          start thread:       0.09 0.08
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.03 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.09 0.09
    vector:                   0.03 0.02
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:47:51 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscf631gc2v.qci0000644001335200001440000000423210250460732023115 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscf631gsc2v.in0000644001335200001440000000263510250460732023137 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.626330593200 ]
    Cl     [     0.000000000000     0.000000000000    -0.626330593200 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscf631gsc2v.out0000644001335200001440000001763110250460732023342 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n74
  Start Time: Sun Jan  9 18:47:42 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.70692
      Minimum orthogonalization residual = 0.34449
      docc = [ 5 0 2 2 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    7.1815214925

                      2662 integrals
      iter     1 energy = -455.0232590066 delta = 8.54197e-01
                      2645 integrals
      iter     2 energy = -455.1281983259 delta = 1.16645e-01
                      2662 integrals
      iter     3 energy = -455.1328904425 delta = 2.63318e-02
                      2661 integrals
      iter     4 energy = -455.1329545112 delta = 3.03869e-03
                      2662 integrals
      iter     5 energy = -455.1329555818 delta = 1.87396e-04
                      2662 integrals
      iter     6 energy = -455.1329555821 delta = 6.71550e-06

      HOMO is     2  B2 =  -0.424948
      LUMO is     6  A1 =   0.419837

      total scf energy = -455.1329555821

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            12     1     4     4
        Maximum orthogonalization residual = 4.03223
        Minimum orthogonalization residual = 0.0196759
        The number of electrons in the projected density = 17.9484

  docc = [ 5 0 2 2 ]
  nbasis = 21

  Molecular formula HCl

  MPQC options:
    matrixkit     = 
    filename      = basis2_hclscf631gsc2v
    restart_file  = basis2_hclscf631gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 122628 bytes
  integral cache = 31873676 bytes
  nuclear repulsion energy =    7.1815214925

                 37257 integrals
  iter     1 energy = -459.8507564293 delta = 3.77183e-01
                 37257 integrals
  iter     2 energy = -460.0516672327 delta = 7.22187e-02
                 37214 integrals
  iter     3 energy = -460.0591919299 delta = 1.94042e-02
                 37257 integrals
  iter     4 energy = -460.0598023327 delta = 4.46448e-03
                 37214 integrals
  iter     5 energy = -460.0598476329 delta = 1.21193e-03
                 37257 integrals
  iter     6 energy = -460.0598496089 delta = 2.47499e-04
                 37214 integrals
  iter     7 energy = -460.0598496610 delta = 3.91282e-05
                 37257 integrals
  iter     8 energy = -460.0598496630 delta = 6.11666e-06
                 37214 integrals
  iter     9 energy = -460.0598496631 delta = 1.41947e-06
                 37257 integrals
  iter    10 energy = -460.0598496631 delta = 2.40919e-07
                 37220 integrals
  iter    11 energy = -460.0598496631 delta = 1.20184e-07

  HOMO is     2  B1 =  -0.475665
  LUMO is     6  A1 =   0.174314

  total scf energy = -460.0598496631

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0100225204
       2  Cl   0.0000000000   0.0000000000   0.0100225204
Value of the MolecularEnergy: -460.0598496631


  Gradient of the MolecularEnergy:
      1   -0.0100225204

  Function Parameters:
    value_accuracy    = 6.950135e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.950135e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HCl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.6263305932]
         2    Cl [    0.0000000000     0.0000000000    -0.6263305932]
      }
    )
    Atomic Masses:
        1.00783   34.96885

    Bonds:
      STRE       s1     1.25266    1    2         H-Cl

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 21
    nshell = 7
    nprim  = 21
    name = "6-31G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    H    0.273570  0.726430
      2   Cl   -0.273570  5.875774  11.383403  0.014393

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_hclscf631gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.37 0.37
  NAO:                        0.01 0.01
  calc:                       0.26 0.26
    compute gradient:         0.08 0.09
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.08 0.08
        contribution:         0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        setup:                0.06 0.05
    vector:                   0.18 0.17
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.02 0.01
      fock:                   0.15 0.15
        accum:                0.00 0.00
        ao_gmat:              0.11 0.11
          start thread:       0.11 0.11
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.02
  input:                      0.10 0.10
    vector:                   0.02 0.02
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:47:42 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscf631gsc2v.qci0000644001335200001440000000423310250460733023302 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscf631gssc2v.in0000644001335200001440000000263610250460733023324 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.626330593200 ]
    Cl     [     0.000000000000     0.000000000000    -0.626330593200 ]
  }
)
% basis set specification
basis: (
  name = "6-31G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscf631gssc2v.out0000644001335200001440000001765110250460733023530 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n118
  Start Time: Sun Jan  9 18:48:39 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.70692
      Minimum orthogonalization residual = 0.34449
      docc = [ 5 0 2 2 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    7.1815214925

                      2662 integrals
      iter     1 energy = -455.0232590066 delta = 8.54197e-01
                      2645 integrals
      iter     2 energy = -455.1281983259 delta = 1.16645e-01
                      2662 integrals
      iter     3 energy = -455.1328904425 delta = 2.63318e-02
                      2661 integrals
      iter     4 energy = -455.1329545112 delta = 3.03869e-03
                      2662 integrals
      iter     5 energy = -455.1329555818 delta = 1.87396e-04
                      2662 integrals
      iter     6 energy = -455.1329555821 delta = 6.71550e-06

      HOMO is     2  B2 =  -0.424948
      LUMO is     6  A1 =   0.419837

      total scf energy = -455.1329555821

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            13     1     5     5
        Maximum orthogonalization residual = 4.08641
        Minimum orthogonalization residual = 0.0192513
        The number of electrons in the projected density = 17.9487

  docc = [ 5 0 2 2 ]
  nbasis = 24

  Molecular formula HCl

  MPQC options:
    matrixkit     = 
    filename      = basis2_hclscf631gssc2v
    restart_file  = basis2_hclscf631gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 125052 bytes
  integral cache = 31870148 bytes
  nuclear repulsion energy =    7.1815214925

                 59262 integrals
  iter     1 energy = -459.8523308161 delta = 3.30930e-01
                 59289 integrals
  iter     2 energy = -460.0575110502 delta = 6.35608e-02
                 59216 integrals
  iter     3 energy = -460.0653978090 delta = 1.73111e-02
                 59289 integrals
  iter     4 energy = -460.0660474566 delta = 3.97533e-03
                 59189 integrals
  iter     5 energy = -460.0660980584 delta = 1.10177e-03
                 59289 integrals
  iter     6 energy = -460.0661004190 delta = 2.38309e-04
                 59216 integrals
  iter     7 energy = -460.0661004762 delta = 3.57591e-05
                 59289 integrals
  iter     8 energy = -460.0661004781 delta = 5.21725e-06
                 59216 integrals
  iter     9 energy = -460.0661004782 delta = 1.41427e-06
                 59289 integrals
  iter    10 energy = -460.0661004782 delta = 2.72814e-07
                 59223 integrals
  iter    11 energy = -460.0661004782 delta = 1.44044e-07

  HOMO is     2  B1 =  -0.475544
  LUMO is     6  A1 =   0.176756

  total scf energy = -460.0661004782

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0094649984
       2  Cl   0.0000000000   0.0000000000   0.0094649984
Value of the MolecularEnergy: -460.0661004782


  Gradient of the MolecularEnergy:
      1   -0.0094649984

  Function Parameters:
    value_accuracy    = 7.922305e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.922305e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HCl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.6263305932]
         2    Cl [    0.0000000000     0.0000000000    -0.6263305932]
      }
    )
    Atomic Masses:
        1.00783   34.96885

    Bonds:
      STRE       s1     1.25266    1    2         H-Cl

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 24
    nshell = 8
    nprim  = 22
    name = "6-31G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    H    0.279775  0.715538  0.004687
      2   Cl   -0.279775  5.875260  11.391696  0.012820

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_hclscf631gssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.42 0.42
  NAO:                        0.01 0.01
  calc:                       0.30 0.30
    compute gradient:         0.11 0.11
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.10 0.10
        contribution:         0.04 0.04
          start thread:       0.04 0.04
          stop thread:        0.00 0.00
        setup:                0.06 0.05
    vector:                   0.19 0.19
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.17 0.17
        accum:                0.00 0.00
        ao_gmat:              0.12 0.13
          start thread:       0.12 0.13
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.03 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.11 0.11
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:48:40 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscf631gssc2v.qci0000644001335200001440000000423410250460733023466 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31G**
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscf631ppgc2v.in0000644001335200001440000000263610250460733023316 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.626330593200 ]
    Cl     [     0.000000000000     0.000000000000    -0.626330593200 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscf631ppgc2v.out0000644001335200001440000001745710250460733023526 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n114
  Start Time: Sun Jan  9 18:47:52 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPg.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.70692
      Minimum orthogonalization residual = 0.34449
      docc = [ 5 0 2 2 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    7.1815214925

                      2662 integrals
      iter     1 energy = -455.0232590066 delta = 8.54197e-01
                      2645 integrals
      iter     2 energy = -455.1281983259 delta = 1.16645e-01
                      2662 integrals
      iter     3 energy = -455.1328904425 delta = 2.63318e-02
                      2661 integrals
      iter     4 energy = -455.1329545112 delta = 3.03869e-03
                      2662 integrals
      iter     5 energy = -455.1329555818 delta = 1.87396e-04
                      2662 integrals
      iter     6 energy = -455.1329555821 delta = 6.71550e-06

      HOMO is     2  B2 =  -0.424948
      LUMO is     6  A1 =   0.419837

      total scf energy = -455.1329555821

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            12     0     4     4
        Maximum orthogonalization residual = 4.11516
        Minimum orthogonalization residual = 0.0116335
        The number of electrons in the projected density = 17.9546

  docc = [ 5 0 2 2 ]
  nbasis = 20

  Molecular formula HCl

  MPQC options:
    matrixkit     = 
    filename      = basis2_hclscf631ppgc2v
    restart_file  = basis2_hclscf631ppgc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 35036 bytes
  integral cache = 31961604 bytes
  nuclear repulsion energy =    7.1815214925

                 28791 integrals
  iter     1 energy = -459.8956333270 delta = 4.02384e-01
                 28791 integrals
  iter     2 energy = -460.0305628940 delta = 7.47337e-02
                 28790 integrals
  iter     3 energy = -460.0367714419 delta = 1.89294e-02
                 28791 integrals
  iter     4 energy = -460.0373124056 delta = 3.96389e-03
                 28790 integrals
  iter     5 energy = -460.0373517565 delta = 1.23157e-03
                 28791 integrals
  iter     6 energy = -460.0373533047 delta = 1.90718e-04
                 28789 integrals
  iter     7 energy = -460.0373533431 delta = 3.46527e-05
                 28791 integrals
  iter     8 energy = -460.0373533428 delta = 2.42663e-06
                 28790 integrals
  iter     9 energy = -460.0373533428 delta = 3.29565e-07
                 28791 integrals
  iter    10 energy = -460.0373533428 delta = 2.80694e-08

  HOMO is     2  B1 =  -0.481705
  LUMO is     6  A1 =   0.036836

  total scf energy = -460.0373533428

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0301616013
       2  Cl   0.0000000000   0.0000000000   0.0301616013
Value of the MolecularEnergy: -460.0373533428


  Gradient of the MolecularEnergy:
      1   -0.0301616013

  Function Parameters:
    value_accuracy    = 4.025224e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.025224e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HCl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.6263305932]
         2    Cl [    0.0000000000     0.0000000000    -0.6263305932]
      }
    )
    Atomic Masses:
        1.00783   34.96885

    Bonds:
      STRE       s1     1.25266    1    2         H-Cl

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 20
    nshell = 8
    nprim  = 22
    name = "6-31++G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.265339  0.734661
      2   Cl   -0.265339  5.890080  11.375258

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_hclscf631ppgc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.33 0.35
  NAO:                        0.01 0.01
  calc:                       0.23 0.24
    compute gradient:         0.09 0.09
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.08 0.08
        contribution:         0.03 0.03
          start thread:       0.03 0.03
          stop thread:        0.00 0.00
        setup:                0.05 0.05
    vector:                   0.14 0.15
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.13 0.13
        accum:                0.00 0.00
        ao_gmat:              0.10 0.10
          start thread:       0.09 0.10
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.09 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.02 0.00
          start thread:       0.02 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:52 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscf631ppgc2v.qci0000644001335200001440000000423410250460733023460 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31++G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscf631ppgsc2v.in0000644001335200001440000000263710250460733023502 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.626330593200 ]
    Cl     [     0.000000000000     0.000000000000    -0.626330593200 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscf631ppgsc2v.out0000644001335200001440000001764210250460733023705 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n98
  Start Time: Sun Jan  9 18:48:32 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPgS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.70692
      Minimum orthogonalization residual = 0.34449
      docc = [ 5 0 2 2 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    7.1815214925

                      2662 integrals
      iter     1 energy = -455.0232590066 delta = 8.54197e-01
                      2645 integrals
      iter     2 energy = -455.1281983259 delta = 1.16645e-01
                      2662 integrals
      iter     3 energy = -455.1328904425 delta = 2.63318e-02
                      2661 integrals
      iter     4 energy = -455.1329545112 delta = 3.03869e-03
                      2662 integrals
      iter     5 energy = -455.1329555818 delta = 1.87396e-04
                      2662 integrals
      iter     6 energy = -455.1329555821 delta = 6.71550e-06

      HOMO is     2  B2 =  -0.424948
      LUMO is     6  A1 =   0.419837

      total scf energy = -455.1329555821

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            15     1     5     5
        Maximum orthogonalization residual = 4.98452
        Minimum orthogonalization residual = 0.011468
        The number of electrons in the projected density = 17.9601

  docc = [ 5 0 2 2 ]
  nbasis = 26

  Molecular formula HCl

  MPQC options:
    matrixkit     = 
    filename      = basis2_hclscf631ppgsc2v
    restart_file  = basis2_hclscf631ppgsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 127589 bytes
  integral cache = 31866795 bytes
  nuclear repulsion energy =    7.1815214925

                 79335 integrals
  iter     1 energy = -459.8506285186 delta = 3.08336e-01
                 79335 integrals
  iter     2 energy = -460.0520897406 delta = 6.17535e-02
                 79293 integrals
  iter     3 energy = -460.0601770566 delta = 1.66749e-02
                 79335 integrals
  iter     4 energy = -460.0609353313 delta = 3.65645e-03
                 79292 integrals
  iter     5 energy = -460.0609925827 delta = 1.11081e-03
                 79335 integrals
  iter     6 energy = -460.0609959727 delta = 2.12085e-04
                 79285 integrals
  iter     7 energy = -460.0609961182 delta = 4.65631e-05
                 79335 integrals
  iter     8 energy = -460.0609961213 delta = 7.10030e-06
                 79292 integrals
  iter     9 energy = -460.0609961214 delta = 1.41932e-06
                 79335 integrals
  iter    10 energy = -460.0609961214 delta = 2.16900e-07
                 79335 integrals
  iter    11 energy = -460.0609961214 delta = 8.37676e-08

  HOMO is     2  B1 =  -0.477693
  LUMO is     6  A1 =   0.039758

  total scf energy = -460.0609961214

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0109672046
       2  Cl   0.0000000000   0.0000000000   0.0109672046
Value of the MolecularEnergy: -460.0609961214


  Gradient of the MolecularEnergy:
      1   -0.0109672046

  Function Parameters:
    value_accuracy    = 7.082314e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.082314e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HCl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.6263305932]
         2    Cl [    0.0000000000     0.0000000000    -0.6263305932]
      }
    )
    Atomic Masses:
        1.00783   34.96885

    Bonds:
      STRE       s1     1.25266    1    2         H-Cl

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 26
    nshell = 9
    nprim  = 23
    name = "6-31++G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    H    0.256656  0.743344
      2   Cl   -0.256656  5.880613  11.361770  0.014273

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_hclscf631ppgsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.42 0.44
  NAO:                        0.01 0.01
  calc:                       0.32 0.32
    compute gradient:         0.11 0.11
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.10 0.10
        contribution:         0.04 0.04
          start thread:       0.04 0.04
          stop thread:        0.00 0.00
        setup:                0.06 0.06
    vector:                   0.21 0.21
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   0.19 0.18
        accum:                0.00 0.00
        ao_gmat:              0.14 0.14
          start thread:       0.14 0.14
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.01 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.09 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:48:33 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscf631ppgsc2v.qci0000644001335200001440000000423510250460733023644 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31++G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscf631ppgssc2v.in0000644001335200001440000000264010250460733023657 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.626330593200 ]
    Cl     [     0.000000000000     0.000000000000    -0.626330593200 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscf631ppgssc2v.out0000644001335200001440000001766310250460733024073 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n85
  Start Time: Sun Jan  9 18:49:50 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPgSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.70692
      Minimum orthogonalization residual = 0.34449
      docc = [ 5 0 2 2 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    7.1815214925

                      2662 integrals
      iter     1 energy = -455.0232590066 delta = 8.54197e-01
                      2645 integrals
      iter     2 energy = -455.1281983259 delta = 1.16645e-01
                      2662 integrals
      iter     3 energy = -455.1328904425 delta = 2.63318e-02
                      2661 integrals
      iter     4 energy = -455.1329545112 delta = 3.03869e-03
                      2662 integrals
      iter     5 energy = -455.1329555818 delta = 1.87396e-04
                      2662 integrals
      iter     6 energy = -455.1329555821 delta = 6.71550e-06

      HOMO is     2  B2 =  -0.424948
      LUMO is     6  A1 =   0.419837

      total scf energy = -455.1329555821

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            16     1     6     6
        Maximum orthogonalization residual = 5.01518
        Minimum orthogonalization residual = 0.0114403
        The number of electrons in the projected density = 17.9603

  docc = [ 5 0 2 2 ]
  nbasis = 29

  Molecular formula HCl

  MPQC options:
    matrixkit     = 
    filename      = basis2_hclscf631ppgssc2v
    restart_file  = basis2_hclscf631ppgssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 130239 bytes
  integral cache = 31862801 bytes
  nuclear repulsion energy =    7.1815214925

                117522 integrals
  iter     1 energy = -459.8520241056 delta = 2.76953e-01
                117558 integrals
  iter     2 energy = -460.0579913792 delta = 5.56447e-02
                117486 integrals
  iter     3 energy = -460.0664573593 delta = 1.52151e-02
                117558 integrals
  iter     4 energy = -460.0672583973 delta = 3.32718e-03
                117486 integrals
  iter     5 energy = -460.0673221622 delta = 1.03248e-03
                117558 integrals
  iter     6 energy = -460.0673261055 delta = 2.07929e-04
                117476 integrals
  iter     7 energy = -460.0673262572 delta = 4.30940e-05
                117558 integrals
  iter     8 energy = -460.0673262605 delta = 6.38807e-06
                117470 integrals
  iter     9 energy = -460.0673262607 delta = 1.43155e-06
                117558 integrals
  iter    10 energy = -460.0673262606 delta = 2.53248e-07
                117546 integrals
  iter    11 energy = -460.0673262606 delta = 9.81228e-08

  HOMO is     2  B2 =  -0.477686
  LUMO is     6  A1 =   0.039795

  total scf energy = -460.0673262606

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0099935752
       2  Cl   0.0000000000   0.0000000000   0.0099935752
Value of the MolecularEnergy: -460.0673262606


  Gradient of the MolecularEnergy:
      1   -0.0099935752

  Function Parameters:
    value_accuracy    = 7.828868e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.828868e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HCl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.6263305932]
         2    Cl [    0.0000000000     0.0000000000    -0.6263305932]
      }
    )
    Atomic Masses:
        1.00783   34.96885

    Bonds:
      STRE       s1     1.25266    1    2         H-Cl

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 29
    nshell = 10
    nprim  = 24
    name = "6-31++G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    H    0.263127  0.732144  0.004729
      2   Cl   -0.263127  5.880036  11.370442  0.012648

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_hclscf631ppgssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.49 0.50
  NAO:                        0.02 0.02
  calc:                       0.39 0.39
    compute gradient:         0.14 0.14
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.13 0.13
        contribution:         0.07 0.07
          start thread:       0.07 0.07
          stop thread:        0.00 0.00
        setup:                0.05 0.06
    vector:                   0.25 0.25
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.02 0.01
      fock:                   0.22 0.22
        accum:                0.00 0.00
        ao_gmat:              0.18 0.17
          start thread:       0.18 0.17
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.02 0.02
        sum:                  0.00 0.00
        symm:                 0.01 0.02
  input:                      0.08 0.10
    vector:                   0.03 0.02
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:49:51 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscf631ppgssc2v.qci0000644001335200001440000000423610250460733024030 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31++G**
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfaugccpv5zc2v.in0000644001335200001440000000264210250460733024202 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.626330593200 ]
    Cl     [     0.000000000000     0.000000000000    -0.626330593200 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pV5Z"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfaugccpv5zc2v.out0000644001335200001440000002042510250460733024402 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n70
  Start Time: Sun Jan  9 18:48:56 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pv5z.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.70692
      Minimum orthogonalization residual = 0.34449
      docc = [ 5 0 2 2 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    7.1815214925

                      2662 integrals
      iter     1 energy = -455.0232590066 delta = 8.54197e-01
                      2645 integrals
      iter     2 energy = -455.1281983259 delta = 1.16645e-01
                      2662 integrals
      iter     3 energy = -455.1328904425 delta = 2.63318e-02
                      2661 integrals
      iter     4 energy = -455.1329545112 delta = 3.03869e-03
                      2662 integrals
      iter     5 energy = -455.1329555818 delta = 1.87396e-04
                      2662 integrals
      iter     6 energy = -455.1329555821 delta = 6.71550e-06

      HOMO is     2  B2 =  -0.424948
      LUMO is     6  A1 =   0.419837

      total scf energy = -455.1329555821

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            79    30    51    51
        Maximum orthogonalization residual = 6.6036
        Minimum orthogonalization residual = 2.54846e-05
        The number of electrons in the projected density = 17.9945

  docc = [ 5 0 2 2 ]
  nbasis = 211

  Molecular formula HCl

  MPQC options:
    matrixkit     = 
    filename      = basis2_hclscfaugccpv5zc2v
    restart_file  = basis2_hclscfaugccpv5zc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 14712593 bytes
  integral cache = 16929551 bytes
  nuclear repulsion energy =    7.1815214925

             263469539 integrals
  iter     1 energy = -459.2635800421 delta = 5.22394e-01
             263497371 integrals
  iter     2 energy = -460.0983233199 delta = 5.12725e-01
             263629500 integrals
  iter     3 energy = -460.1113977129 delta = 2.01122e-03
             263626937 integrals
  iter     4 energy = -460.1122314038 delta = 8.01499e-04
             263623235 integrals
  iter     5 energy = -460.1124611396 delta = 3.15617e-04
             263629500 integrals
  iter     6 energy = -460.1124765735 delta = 4.82899e-05
             263627195 integrals
  iter     7 energy = -460.1124782013 delta = 2.05063e-05
             263629500 integrals
  iter     8 energy = -460.1124782296 delta = 2.96071e-06
             263628234 integrals
  iter     9 energy = -460.1124782331 delta = 6.19925e-07
             263629500 integrals
  iter    10 energy = -460.1124782334 delta = 2.06826e-07
             263628717 integrals
  iter    11 energy = -460.1124782335 delta = 4.67072e-08

  HOMO is     2  B1 =  -0.477608
  LUMO is     6  A1 =   0.022723

  total scf energy = -460.1124782335

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0083781333
       2  Cl   0.0000000000   0.0000000000   0.0083781333
Value of the MolecularEnergy: -460.1124782335


  Gradient of the MolecularEnergy:
      1   -0.0083781333

  Function Parameters:
    value_accuracy    = 7.843471e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.843471e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HCl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.6263305932]
         2    Cl [    0.0000000000     0.0000000000    -0.6263305932]
      }
    )
    Atomic Masses:
        1.00783   34.96885

    Bonds:
      STRE       s1     1.25266    1    2         H-Cl

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 211
    nshell = 46
    nprim  = 71
    name = "aug-cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    H    0.238435  0.748113  0.011444  0.001619  0.000373  0.000016
      2   Cl   -0.238435  5.882736  11.340701  0.013657  0.000626  0.000359  0.000356

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_hclscfaugccpv5zc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU    Wall
mpqc:                         1576.27 1576.21
  NAO:                           0.89    0.88
  calc:                       1574.09 1574.04
    compute gradient:          371.67  371.66
      nuc rep:                   0.00    0.00
      one electron gradient:     2.20    2.19
      overlap gradient:          0.57    0.57
      two electron gradient:   368.90  368.89
        contribution:          358.81  358.80
          start thread:        358.80  358.78
          stop thread:           0.00    0.00
        setup:                  10.09   10.09
    vector:                   1202.42 1202.38
      density:                   0.02    0.03
      evals:                     0.19    0.15
      extrap:                    0.10    0.11
      fock:                   1200.98 1200.97
        accum:                   0.00    0.00
        ao_gmat:              1197.11 1197.07
          start thread:       1197.11 1197.06
          stop thread:           0.00    0.00
        init pmax:               0.00    0.00
        local data:              0.14    0.15
        setup:                   1.60    1.61
        sum:                     0.00    0.00
        symm:                    1.75    1.75
  input:                         1.29    1.28
    vector:                      0.02    0.02
      density:                   0.00    0.00
      evals:                     0.00    0.00
      extrap:                    0.01    0.00
      fock:                      0.01    0.01
        accum:                   0.00    0.00
        ao_gmat:                 0.01    0.00
          start thread:          0.01    0.00
          stop thread:           0.00    0.00
        init pmax:               0.00    0.00
        local data:              0.00    0.00
        setup:                   0.00    0.00
        sum:                     0.00    0.00
        symm:                    0.00    0.00

  End Time: Sun Jan  9 19:15:12 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfaugccpv5zc2v.qci0000644001335200001440000000424010250460733024344 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
aug-cc-pV5Z
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfaugccpvdzc2v.in0000644001335200001440000000264210250460733024261 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.626330593200 ]
    Cl     [     0.000000000000     0.000000000000    -0.626330593200 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfaugccpvdzc2v.out0000644001335200001440000001767110250460733024472 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n99
  Start Time: Sun Jan  9 18:47:52 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.70692
      Minimum orthogonalization residual = 0.34449
      docc = [ 5 0 2 2 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    7.1815214925

                      2662 integrals
      iter     1 energy = -455.0232590066 delta = 8.54197e-01
                      2645 integrals
      iter     2 energy = -455.1281983259 delta = 1.16645e-01
                      2662 integrals
      iter     3 energy = -455.1328904425 delta = 2.63318e-02
                      2661 integrals
      iter     4 energy = -455.1329545112 delta = 3.03869e-03
                      2662 integrals
      iter     5 energy = -455.1329555818 delta = 1.87396e-04
                      2662 integrals
      iter     6 energy = -455.1329555821 delta = 6.71550e-06

      HOMO is     2  B2 =  -0.424948
      LUMO is     6  A1 =   0.419837

      total scf energy = -455.1329555821

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            18     2     8     8
        Maximum orthogonalization residual = 4.1046
        Minimum orthogonalization residual = 0.0021367
        The number of electrons in the projected density = 17.9558

  docc = [ 5 0 2 2 ]
  nbasis = 36

  Molecular formula HCl

  MPQC options:
    matrixkit     = 
    filename      = basis2_hclscfaugccpvdzc2v
    restart_file  = basis2_hclscfaugccpvdzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 239419 bytes
  integral cache = 31749925 bytes
  nuclear repulsion energy =    7.1815214925

                261691 integrals
  iter     1 energy = -459.9004215552 delta = 2.07225e-01
                261691 integrals
  iter     2 energy = -460.0821743352 delta = 6.23379e-02
                261691 integrals
  iter     3 energy = -460.0912788255 delta = 1.05316e-02
                261691 integrals
  iter     4 energy = -460.0921082341 delta = 1.62766e-03
                261691 integrals
  iter     5 energy = -460.0922045944 delta = 6.63381e-04
                261691 integrals
  iter     6 energy = -460.0922126352 delta = 1.92857e-04
                261691 integrals
  iter     7 energy = -460.0922129990 delta = 4.09860e-05
                261691 integrals
  iter     8 energy = -460.0922130120 delta = 6.94233e-06
                261691 integrals
  iter     9 energy = -460.0922130127 delta = 1.10790e-06
                261691 integrals
  iter    10 energy = -460.0922130128 delta = 4.13675e-07
                261691 integrals
  iter    11 energy = -460.0922130128 delta = 6.61386e-08

  HOMO is     2  B1 =  -0.478078
  LUMO is     6  A1 =   0.035757

  total scf energy = -460.0922130128

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0179553873
       2  Cl   0.0000000000   0.0000000000   0.0179553873
Value of the MolecularEnergy: -460.0922130128


  Gradient of the MolecularEnergy:
      1   -0.0179553873

  Function Parameters:
    value_accuracy    = 5.104728e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.104728e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HCl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.6263305932]
         2    Cl [    0.0000000000     0.0000000000    -0.6263305932]
      }
    )
    Atomic Masses:
        1.00783   34.96885

    Bonds:
      STRE       s1     1.25266    1    2         H-Cl

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 36
    nshell = 13
    nprim  = 31
    name = "aug-cc-pVDZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    H    0.272371  0.718898  0.008731
      2   Cl   -0.272371  5.879569  11.379561  0.013241

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_hclscfaugccpvdzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         2.79 2.79
  NAO:                        0.03 0.02
  calc:                       2.64 2.65
    compute gradient:         0.75 0.75
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  0.72 0.72
        contribution:         0.25 0.25
          start thread:       0.25 0.25
          stop thread:        0.00 0.00
        setup:                0.47 0.47
    vector:                   1.89 1.90
      density:                0.01 0.00
      evals:                  0.00 0.01
      extrap:                 0.00 0.01
      fock:                   1.79 1.78
        accum:                0.00 0.00
        ao_gmat:              1.71 1.72
          start thread:       1.71 1.72
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.07 0.02
        sum:                  0.00 0.00
        symm:                 0.00 0.03
  input:                      0.12 0.12
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:47:55 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfaugccpvdzc2v.qci0000644001335200001440000000424010250460733024423 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
aug-cc-pVDZ
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfaugccpvqzc2v.in0000644001335200001440000000264210250460733024276 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.626330593200 ]
    Cl     [     0.000000000000     0.000000000000    -0.626330593200 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pVQZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfaugccpvqzc2v.out0000644001335200001440000002037610250460733024503 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n74
  Start Time: Sun Jan  9 18:47:43 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvqz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.70692
      Minimum orthogonalization residual = 0.34449
      docc = [ 5 0 2 2 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    7.1815214925

                      2662 integrals
      iter     1 energy = -455.0232590066 delta = 8.54197e-01
                      2645 integrals
      iter     2 energy = -455.1281983259 delta = 1.16645e-01
                      2662 integrals
      iter     3 energy = -455.1328904425 delta = 2.63318e-02
                      2661 integrals
      iter     4 energy = -455.1329545112 delta = 3.03869e-03
                      2662 integrals
      iter     5 energy = -455.1329555818 delta = 1.87396e-04
                      2662 integrals
      iter     6 energy = -455.1329555821 delta = 6.71550e-06

      HOMO is     2  B2 =  -0.424948
      LUMO is     6  A1 =   0.419837

      total scf energy = -455.1329555821

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            52    16    31    31
        Maximum orthogonalization residual = 5.80585
        Minimum orthogonalization residual = 8.91744e-05
        The number of electrons in the projected density = 17.9827

  docc = [ 5 0 2 2 ]
  nbasis = 130

  Molecular formula HCl

  MPQC options:
    matrixkit     = 
    filename      = basis2_hclscfaugccpvqzc2v
    restart_file  = basis2_hclscfaugccpvqzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 4192041 bytes
  integral cache = 27671719 bytes
  nuclear repulsion energy =    7.1815214925

              38885657 integrals
  iter     1 energy = -459.7954783390 delta = 7.79571e-02
              38888408 integrals
  iter     2 energy = -460.0999840911 delta = 4.10065e-02
              38888408 integrals
  iter     3 energy = -460.1103376545 delta = 3.00714e-03
              38888408 integrals
  iter     4 energy = -460.1112014774 delta = 5.72601e-04
              38888408 integrals
  iter     5 energy = -460.1113190100 delta = 2.50444e-04
              38888408 integrals
  iter     6 energy = -460.1113324181 delta = 8.37807e-05
              38888408 integrals
  iter     7 energy = -460.1113327588 delta = 1.09542e-05
              38888408 integrals
  iter     8 energy = -460.1113327705 delta = 2.34346e-06
              38888408 integrals
  iter     9 energy = -460.1113327782 delta = 1.46377e-06
              38888408 integrals
  iter    10 energy = -460.1113327784 delta = 1.55558e-07
              38888408 integrals
  iter    11 energy = -460.1113327785 delta = 8.34061e-08
              38888408 integrals
  iter    12 energy = -460.1113327785 delta = 1.41108e-08

  HOMO is     2  B2 =  -0.477692
  LUMO is     6  A1 =   0.025971

  total scf energy = -460.1113327785

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0092866585
       2  Cl   0.0000000000   0.0000000000   0.0092866585
Value of the MolecularEnergy: -460.1113327785


  Gradient of the MolecularEnergy:
      1   -0.0092866585

  Function Parameters:
    value_accuracy    = 1.759371e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.759371e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HCl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.6263305932]
         2    Cl [    0.0000000000     0.0000000000    -0.6263305932]
      }
    )
    Atomic Masses:
        1.00783   34.96885

    Bonds:
      STRE       s1     1.25266    1    2         H-Cl

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 130
    nshell = 33
    nprim  = 54
    name = "aug-cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    H    0.241632  0.747051  0.009598  0.001308  0.000411
      2   Cl   -0.241632  5.883144  11.342769  0.014935  0.000751  0.000032

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_hclscfaugccpvqzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         163.35 163.36
  NAO:                          0.24   0.24
  calc:                       162.78 162.77
    compute gradient:          31.96  31.96
      nuc rep:                  0.00   0.00
      one electron gradient:    0.33   0.33
      overlap gradient:         0.11   0.11
      two electron gradient:   31.52  31.51
        contribution:          29.21  29.21
          start thread:        29.21  29.20
          stop thread:          0.00   0.00
        setup:                  2.31   2.30
    vector:                   130.81 130.81
      density:                  0.04   0.01
      evals:                    0.05   0.05
      extrap:                   0.02   0.04
      fock:                   130.40 130.40
        accum:                  0.00   0.00
        ao_gmat:              129.51 129.52
          start thread:       129.51 129.51
          stop thread:          0.00   0.00
        init pmax:              0.01   0.00
        local data:             0.06   0.06
        setup:                  0.36   0.35
        sum:                    0.00   0.00
        symm:                   0.43   0.40
  input:                        0.33   0.34
    vector:                     0.02   0.02
      density:                  0.00   0.00
      evals:                    0.00   0.00
      extrap:                   0.00   0.00
      fock:                     0.02   0.01
        accum:                  0.00   0.00
        ao_gmat:                0.01   0.00
          start thread:         0.01   0.00
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.00   0.00
        setup:                  0.00   0.00
        sum:                    0.00   0.00
        symm:                   0.01   0.00

  End Time: Sun Jan  9 18:50:26 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfaugccpvqzc2v.qci0000644001335200001440000000424010250460733024440 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
aug-cc-pVQZ
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfaugccpvtzc2v.in0000644001335200001440000000264210250460733024301 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.626330593200 ]
    Cl     [     0.000000000000     0.000000000000    -0.626330593200 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pVTZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfaugccpvtzc2v.out0000644001335200001440000002021310250460733024474 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n118
  Start Time: Sun Jan  9 18:48:40 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvtz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.70692
      Minimum orthogonalization residual = 0.34449
      docc = [ 5 0 2 2 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    7.1815214925

                      2662 integrals
      iter     1 energy = -455.0232590066 delta = 8.54197e-01
                      2645 integrals
      iter     2 energy = -455.1281983259 delta = 1.16645e-01
                      2662 integrals
      iter     3 energy = -455.1328904425 delta = 2.63318e-02
                      2661 integrals
      iter     4 energy = -455.1329545112 delta = 3.03869e-03
                      2662 integrals
      iter     5 energy = -455.1329555818 delta = 1.87396e-04
                      2662 integrals
      iter     6 energy = -455.1329555821 delta = 6.71550e-06

      HOMO is     2  B2 =  -0.424948
      LUMO is     6  A1 =   0.419837

      total scf energy = -455.1329555821

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            32     7    17    17
        Maximum orthogonalization residual = 4.89832
        Minimum orthogonalization residual = 0.000342683
        The number of electrons in the projected density = 17.9798

  docc = [ 5 0 2 2 ]
  nbasis = 73

  Molecular formula HCl

  MPQC options:
    matrixkit     = 
    filename      = basis2_hclscfaugccpvtzc2v
    restart_file  = basis2_hclscfaugccpvtzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 1040397 bytes
  integral cache = 30916387 bytes
  nuclear repulsion energy =    7.1815214925

               4031105 integrals
  iter     1 energy = -459.8394453198 delta = 1.03027e-01
               4031130 integrals
  iter     2 energy = -460.0962589697 delta = 2.88001e-02
               4031130 integrals
  iter     3 energy = -460.1065365493 delta = 5.45655e-03
               4031130 integrals
  iter     4 energy = -460.1073806280 delta = 9.08576e-04
               4031130 integrals
  iter     5 energy = -460.1074761939 delta = 3.33920e-04
               4031130 integrals
  iter     6 energy = -460.1074853714 delta = 7.25855e-05
               4031130 integrals
  iter     7 energy = -460.1074861151 delta = 2.08377e-05
               4031130 integrals
  iter     8 energy = -460.1074861505 delta = 3.63018e-06
               4031130 integrals
  iter     9 energy = -460.1074861578 delta = 1.92308e-06
               4031130 integrals
  iter    10 energy = -460.1074861581 delta = 2.70383e-07
               4031130 integrals
  iter    11 energy = -460.1074861581 delta = 1.00289e-07
               4031130 integrals
  iter    12 energy = -460.1074861581 delta = 1.86699e-08

  HOMO is     2  B1 =  -0.477839
  LUMO is     6  A1 =   0.029830

  total scf energy = -460.1074861581

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0105938253
       2  Cl   0.0000000000   0.0000000000   0.0105938253
Value of the MolecularEnergy: -460.1074861581


  Gradient of the MolecularEnergy:
      1   -0.0105938253

  Function Parameters:
    value_accuracy    = 1.775189e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.775189e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HCl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.6263305932]
         2    Cl [    0.0000000000     0.0000000000    -0.6263305932]
      }
    )
    Atomic Masses:
        1.00783   34.96885

    Bonds:
      STRE       s1     1.25266    1    2         H-Cl

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 73
    nshell = 22
    nprim  = 42
    name = "aug-cc-pVTZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    H    0.246214  0.743357  0.009212  0.001217
      2   Cl   -0.246214  5.883534  11.347604  0.014127  0.000950

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_hclscfaugccpvtzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         14.92 14.94
  NAO:                         0.07  0.07
  calc:                       14.70 14.69
    compute gradient:          3.71  3.71
      nuc rep:                 0.00  0.00
      one electron gradient:   0.07  0.07
      overlap gradient:        0.02  0.03
      two electron gradient:   3.62  3.62
        contribution:          2.63  2.63
          start thread:        2.62  2.62
          stop thread:         0.00  0.00
        setup:                 0.99  0.99
    vector:                   10.98 10.98
      density:                 0.00  0.01
      evals:                   0.04  0.02
      extrap:                  0.01  0.02
      fock:                   10.77 10.77
        accum:                 0.00  0.00
        ao_gmat:              10.53 10.55
          start thread:       10.53 10.55
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.04  0.02
        setup:                 0.07  0.08
        sum:                   0.00  0.00
        symm:                  0.12  0.10
  input:                       0.15  0.17
    vector:                    0.02  0.02
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.00
      fock:                    0.02  0.01
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.00
          start thread:        0.00  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.01  0.00
        sum:                   0.00  0.00
        symm:                  0.01  0.00

  End Time: Sun Jan  9 18:48:55 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfaugccpvtzc2v.qci0000644001335200001440000000424010250460733024443 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
aug-cc-pVTZ
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfccpv5zc2v.in0000644001335200001440000000263610250460733023510 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.626330593200 ]
    Cl     [     0.000000000000     0.000000000000    -0.626330593200 ]
  }
)
% basis set specification
basis: (
  name = "cc-pV5Z"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfccpv5zc2v.out0000644001335200001440000002041510250460733023704 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n114
  Start Time: Sun Jan  9 18:47:53 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pv5z.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.70692
      Minimum orthogonalization residual = 0.34449
      docc = [ 5 0 2 2 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    7.1815214925

                      2662 integrals
      iter     1 energy = -455.0232590066 delta = 8.54197e-01
                      2645 integrals
      iter     2 energy = -455.1281983259 delta = 1.16645e-01
                      2662 integrals
      iter     3 energy = -455.1328904425 delta = 2.63318e-02
                      2661 integrals
      iter     4 energy = -455.1329545112 delta = 3.03869e-03
                      2662 integrals
      iter     5 energy = -455.1329555818 delta = 1.87396e-04
                      2662 integrals
      iter     6 energy = -455.1329555821 delta = 6.71550e-06

      HOMO is     2  B2 =  -0.424948
      LUMO is     6  A1 =   0.419837

      total scf energy = -455.1329555821

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            58    20    36    36
        Maximum orthogonalization residual = 5.81126
        Minimum orthogonalization residual = 5.35181e-05
        The number of electrons in the projected density = 17.9944

  docc = [ 5 0 2 2 ]
  nbasis = 150

  Molecular formula HCl

  MPQC options:
    matrixkit     = 
    filename      = basis2_hclscfccpv5zc2v
    restart_file  = basis2_hclscfccpv5zc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 14631358 bytes
  integral cache = 17187442 bytes
  nuclear repulsion energy =    7.1815214925

              68667636 integrals
  iter     1 energy = -459.2675550579 delta = 7.25983e-01
              68692227 integrals
  iter     2 energy = -460.0982942578 delta = 7.12341e-01
              68723497 integrals
  iter     3 energy = -460.1113439731 delta = 2.41807e-03
              68722711 integrals
  iter     4 energy = -460.1121656793 delta = 1.13949e-03
              68720692 integrals
  iter     5 energy = -460.1123884932 delta = 4.44586e-04
              68723722 integrals
  iter     6 energy = -460.1124029473 delta = 7.04842e-05
              68722752 integrals
  iter     7 energy = -460.1124043987 delta = 2.78216e-05
              68723722 integrals
  iter     8 energy = -460.1124044240 delta = 3.90793e-06
              68723094 integrals
  iter     9 energy = -460.1124044268 delta = 1.00154e-06
              68723722 integrals
  iter    10 energy = -460.1124044271 delta = 3.09977e-07
              68722932 integrals
  iter    11 energy = -460.1124044272 delta = 1.06058e-07
              68722233 integrals
  iter    12 energy = -460.1124044272 delta = 3.31250e-08

  HOMO is     2  B2 =  -0.477425
  LUMO is     6  A1 =   0.089126

  total scf energy = -460.1124044272

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0083733737
       2  Cl   0.0000000000   0.0000000000   0.0083733737
Value of the MolecularEnergy: -460.1124044272


  Gradient of the MolecularEnergy:
      1   -0.0083733737

  Function Parameters:
    value_accuracy    = 2.373501e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.373501e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HCl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.6263305932]
         2    Cl [    0.0000000000     0.0000000000    -0.6263305932]
      }
    )
    Atomic Masses:
        1.00783   34.96885

    Bonds:
      STRE       s1     1.25266    1    2         H-Cl

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 150
    nshell = 35
    nprim  = 60
    name = "cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    H    0.237565  0.748999  0.011762  0.001189  0.000476  0.000009
      2   Cl   -0.237565  5.882251  11.341091  0.013244  0.000640  0.000165  0.000174

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_hclscfccpv5zc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         411.60 411.60
  NAO:                          0.42   0.42
  calc:                       410.51 410.50
    compute gradient:          86.71  86.70
      nuc rep:                  0.00   0.00
      one electron gradient:    0.83   0.82
      overlap gradient:         0.25   0.25
      two electron gradient:   85.63  85.63
        contribution:          80.32  80.31
          start thread:        80.30  80.30
          stop thread:          0.00   0.00
        setup:                  5.31   5.31
    vector:                   323.80 323.80
      density:                  0.01   0.01
      evals:                    0.08   0.07
      extrap:                   0.04   0.06
      fock:                   322.99 322.97
        accum:                  0.00   0.00
        ao_gmat:              320.69 320.67
          start thread:       320.69 320.66
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.05   0.08
        setup:                  0.97   0.95
        sum:                    0.00   0.00
        symm:                   1.03   1.03
  input:                        0.67   0.68
    vector:                     0.02   0.02
      density:                  0.00   0.00
      evals:                    0.00   0.00
      extrap:                   0.00   0.00
      fock:                     0.02   0.01
        accum:                  0.00   0.00
        ao_gmat:                0.01   0.00
          start thread:         0.01   0.00
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.00   0.00
        setup:                  0.00   0.00
        sum:                    0.00   0.00
        symm:                   0.01   0.00

  End Time: Sun Jan  9 18:54:44 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfccpv5zc2v.qci0000644001335200001440000000423410250460733023652 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
cc-pV5Z
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfccpvdzc2v.in0000644001335200001440000000263610250460733023567 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.626330593200 ]
    Cl     [     0.000000000000     0.000000000000    -0.626330593200 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfccpvdzc2v.out0000644001335200001440000001765010250460733023772 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n98
  Start Time: Sun Jan  9 18:48:33 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.70692
      Minimum orthogonalization residual = 0.34449
      docc = [ 5 0 2 2 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    7.1815214925

                      2662 integrals
      iter     1 energy = -455.0232590066 delta = 8.54197e-01
                      2645 integrals
      iter     2 energy = -455.1281983259 delta = 1.16645e-01
                      2662 integrals
      iter     3 energy = -455.1328904425 delta = 2.63318e-02
                      2661 integrals
      iter     4 energy = -455.1329545112 delta = 3.03869e-03
                      2662 integrals
      iter     5 energy = -455.1329555818 delta = 1.87396e-04
                      2662 integrals
      iter     6 energy = -455.1329555821 delta = 6.71550e-06

      HOMO is     2  B2 =  -0.424948
      LUMO is     6  A1 =   0.419837

      total scf energy = -455.1329555821

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            12     1     5     5
        Maximum orthogonalization residual = 2.94395
        Minimum orthogonalization residual = 0.0444332
        The number of electrons in the projected density = 17.9439

  docc = [ 5 0 2 2 ]
  nbasis = 23

  Molecular formula HCl

  MPQC options:
    matrixkit     = 
    filename      = basis2_hclscfccpvdzc2v
    restart_file  = basis2_hclscfccpvdzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 223364 bytes
  integral cache = 31772220 bytes
  nuclear repulsion energy =    7.1815214925

                 50662 integrals
  iter     1 energy = -459.9119519167 delta = 3.03616e-01
                 50662 integrals
  iter     2 energy = -460.0806500457 delta = 5.23054e-02
                 50662 integrals
  iter     3 energy = -460.0883775819 delta = 1.43704e-02
                 50662 integrals
  iter     4 energy = -460.0889833963 delta = 2.89735e-03
                 50662 integrals
  iter     5 energy = -460.0890317684 delta = 8.82660e-04
                 50662 integrals
  iter     6 energy = -460.0890334650 delta = 1.70208e-04
                 50662 integrals
  iter     7 energy = -460.0890334937 delta = 1.89664e-05
                 50662 integrals
  iter     8 energy = -460.0890334950 delta = 4.27532e-06
                 50662 integrals
  iter     9 energy = -460.0890334950 delta = 4.16975e-07
                 50662 integrals
  iter    10 energy = -460.0890334950 delta = 1.38105e-07
                 50662 integrals
  iter    11 energy = -460.0890334950 delta = 2.50242e-08

  HOMO is     2  B1 =  -0.472013
  LUMO is     6  A1 =   0.154505

  total scf energy = -460.0890334950

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0182951788
       2  Cl   0.0000000000   0.0000000000   0.0182951788
Value of the MolecularEnergy: -460.0890334950


  Gradient of the MolecularEnergy:
      1   -0.0182951788

  Function Parameters:
    value_accuracy    = 5.052281e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.052281e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HCl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.6263305932]
         2    Cl [    0.0000000000     0.0000000000    -0.6263305932]
      }
    )
    Atomic Masses:
        1.00783   34.96885

    Bonds:
      STRE       s1     1.25266    1    2         H-Cl

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 23
    nshell = 8
    nprim  = 26
    name = "cc-pVDZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    H    0.278901  0.712690  0.008409
      2   Cl   -0.278901  5.878409  11.389884  0.010608

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_hclscfccpvdzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         2.11 2.12
  NAO:                        0.01 0.01
  calc:                       1.99 2.00
    compute gradient:         0.54 0.54
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.53 0.53
        contribution:         0.09 0.09
          start thread:       0.09 0.09
          stop thread:        0.00 0.00
        setup:                0.44 0.44
    vector:                   1.45 1.45
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.02 0.01
      fock:                   1.36 1.37
        accum:                0.00 0.00
        ao_gmat:              1.33 1.33
          start thread:       1.33 1.33
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.11 0.11
    vector:                   0.03 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:48:35 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfccpvdzc2v.qci0000644001335200001440000000423410250460733023731 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
cc-pVDZ
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfccpvqzc2v.in0000644001335200001440000000263610250460733023604 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.626330593200 ]
    Cl     [     0.000000000000     0.000000000000    -0.626330593200 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVQZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfccpvqzc2v.out0000644001335200001440000002022610250460733024000 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n85
  Start Time: Sun Jan  9 18:49:51 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvqz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.70692
      Minimum orthogonalization residual = 0.34449
      docc = [ 5 0 2 2 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    7.1815214925

                      2662 integrals
      iter     1 energy = -455.0232590066 delta = 8.54197e-01
                      2645 integrals
      iter     2 energy = -455.1281983259 delta = 1.16645e-01
                      2662 integrals
      iter     3 energy = -455.1328904425 delta = 2.63318e-02
                      2661 integrals
      iter     4 energy = -455.1329545112 delta = 3.03869e-03
                      2662 integrals
      iter     5 energy = -455.1329555818 delta = 1.87396e-04
                      2662 integrals
      iter     6 energy = -455.1329555821 delta = 6.71550e-06

      HOMO is     2  B2 =  -0.424948
      LUMO is     6  A1 =   0.419837

      total scf energy = -455.1329555821

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            37    10    21    21
        Maximum orthogonalization residual = 4.93934
        Minimum orthogonalization residual = 0.00044169
        The number of electrons in the projected density = 17.9821

  docc = [ 5 0 2 2 ]
  nbasis = 89

  Molecular formula HCl

  MPQC options:
    matrixkit     = 
    filename      = basis2_hclscfccpvqzc2v
    restart_file  = basis2_hclscfccpvqzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 4141812 bytes
  integral cache = 27794108 bytes
  nuclear repulsion energy =    7.1815214925

               8835392 integrals
  iter     1 energy = -459.7970201810 delta = 1.09896e-01
               8835410 integrals
  iter     2 energy = -460.0999737194 delta = 5.58037e-02
               8835410 integrals
  iter     3 energy = -460.1102214142 delta = 3.67580e-03
               8835410 integrals
  iter     4 energy = -460.1110405781 delta = 8.13903e-04
               8835410 integrals
  iter     5 energy = -460.1111497826 delta = 3.17467e-04
               8835410 integrals
  iter     6 energy = -460.1111603885 delta = 1.04430e-04
               8835410 integrals
  iter     7 energy = -460.1111607237 delta = 1.66962e-05
               8835410 integrals
  iter     8 energy = -460.1111607338 delta = 2.28981e-06
               8835392 integrals
  iter     9 energy = -460.1111607389 delta = 1.74582e-06
               8835410 integrals
  iter    10 energy = -460.1111607391 delta = 2.56582e-07
               8835410 integrals
  iter    11 energy = -460.1111607391 delta = 1.37606e-07
               8835401 integrals
  iter    12 energy = -460.1111607391 delta = 3.14632e-08

  HOMO is     2  B1 =  -0.477200
  LUMO is     6  A1 =   0.108806

  total scf energy = -460.1111607391

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0092432275
       2  Cl   0.0000000000   0.0000000000   0.0092432275
Value of the MolecularEnergy: -460.1111607391


  Gradient of the MolecularEnergy:
      1   -0.0092432275

  Function Parameters:
    value_accuracy    = 4.846164e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.846164e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HCl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.6263305932]
         2    Cl [    0.0000000000     0.0000000000    -0.6263305932]
      }
    )
    Atomic Masses:
        1.00783   34.96885

    Bonds:
      STRE       s1     1.25266    1    2         H-Cl

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 89
    nshell = 24
    nprim  = 45
    name = "cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    H    0.241941  0.747470  0.009753  0.000675  0.000161
      2   Cl   -0.241941  5.882522  11.343061  0.015604  0.000701  0.000053

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_hclscfccpvqzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         41.90 41.92
  NAO:                         0.12  0.12
  calc:                       41.56 41.57
    compute gradient:          8.68  8.68
      nuc rep:                 0.00  0.00
      one electron gradient:   0.15  0.15
      overlap gradient:        0.06  0.06
      two electron gradient:   8.47  8.48
        contribution:          6.96  6.97
          start thread:        6.96  6.96
          stop thread:         0.00  0.00
        setup:                 1.51  1.51
    vector:                   32.88 32.89
      density:                 0.00  0.01
      evals:                   0.01  0.02
      extrap:                  0.05  0.03
      fock:                   32.59 32.60
        accum:                 0.00  0.00
        ao_gmat:              32.13 32.14
          start thread:       32.13 32.13
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.02  0.03
        setup:                 0.19  0.19
        sum:                   0.00  0.00
        symm:                  0.21  0.21
  input:                       0.22  0.23
    vector:                    0.02  0.02
      density:                 0.00  0.00
      evals:                   0.01  0.00
      extrap:                  0.00  0.00
      fock:                    0.01  0.01
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.00
          start thread:        0.00  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.01  0.00

  End Time: Sun Jan  9 18:50:33 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfccpvqzc2v.qci0000644001335200001440000000423410250460733023746 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
cc-pVQZ
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfccpvtzc2v.in0000644001335200001440000000263610250460733023607 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.626330593200 ]
    Cl     [     0.000000000000     0.000000000000    -0.626330593200 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVTZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfccpvtzc2v.out0000644001335200001440000002004310250460733024000 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n99
  Start Time: Sun Jan  9 18:47:55 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvtz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.70692
      Minimum orthogonalization residual = 0.34449
      docc = [ 5 0 2 2 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    7.1815214925

                      2662 integrals
      iter     1 energy = -455.0232590066 delta = 8.54197e-01
                      2645 integrals
      iter     2 energy = -455.1281983259 delta = 1.16645e-01
                      2662 integrals
      iter     3 energy = -455.1328904425 delta = 2.63318e-02
                      2661 integrals
      iter     4 energy = -455.1329545112 delta = 3.03869e-03
                      2662 integrals
      iter     5 energy = -455.1329555818 delta = 1.87396e-04
                      2662 integrals
      iter     6 energy = -455.1329555821 delta = 6.71550e-06

      HOMO is     2  B2 =  -0.424948
      LUMO is     6  A1 =   0.419837

      total scf energy = -455.1329555821

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            22     4    11    11
        Maximum orthogonalization residual = 3.90669
        Minimum orthogonalization residual = 0.00324432
        The number of electrons in the projected density = 17.978

  docc = [ 5 0 2 2 ]
  nbasis = 48

  Molecular formula HCl

  MPQC options:
    matrixkit     = 
    filename      = basis2_hclscfccpvtzc2v
    restart_file  = basis2_hclscfccpvtzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 1010024 bytes
  integral cache = 30971160 bytes
  nuclear repulsion energy =    7.1815214925

                802470 integrals
  iter     1 energy = -459.8337993549 delta = 1.53686e-01
                802545 integrals
  iter     2 energy = -460.0962120940 delta = 3.88437e-02
                802545 integrals
  iter     3 energy = -460.1059320502 delta = 6.28133e-03
                802545 integrals
  iter     4 energy = -460.1066314377 delta = 1.30594e-03
                802545 integrals
  iter     5 energy = -460.1067032060 delta = 4.32909e-04
                802545 integrals
  iter     6 energy = -460.1067081459 delta = 9.86078e-05
                802545 integrals
  iter     7 energy = -460.1067084990 delta = 2.71152e-05
                802545 integrals
  iter     8 energy = -460.1067085184 delta = 5.52188e-06
                802545 integrals
  iter     9 energy = -460.1067085210 delta = 1.99608e-06
                802545 integrals
  iter    10 energy = -460.1067085211 delta = 3.06623e-07
                802545 integrals
  iter    11 energy = -460.1067085211 delta = 1.39973e-07
                802545 integrals
  iter    12 energy = -460.1067085211 delta = 2.20138e-08

  HOMO is     2  B2 =  -0.475993
  LUMO is     6  A1 =   0.128681

  total scf energy = -460.1067085211

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0104891900
       2  Cl   0.0000000000   0.0000000000   0.0104891900
Value of the MolecularEnergy: -460.1067085211


  Gradient of the MolecularEnergy:
      1   -0.0104891900

  Function Parameters:
    value_accuracy    = 7.022903e-10 (1.000000e-08) (computed)
    gradient_accuracy = 7.022903e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HCl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.6263305932]
         2    Cl [    0.0000000000     0.0000000000    -0.6263305932]
      }
    )
    Atomic Masses:
        1.00783   34.96885

    Bonds:
      STRE       s1     1.25266    1    2         H-Cl

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 48
    nshell = 15
    nprim  = 35
    name = "cc-pVTZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    H    0.248164  0.744045  0.007194  0.000597
      2   Cl   -0.248164  5.883286  11.348600  0.015109  0.001170

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_hclscfccpvtzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         5.16 5.16
  NAO:                        0.03 0.04
  calc:                       5.00 4.99
    compute gradient:         1.59 1.58
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.02 0.01
      two electron gradient:  1.54 1.54
        contribution:         0.70 0.70
          start thread:       0.70 0.70
          stop thread:        0.00 0.00
        setup:                0.84 0.84
    vector:                   3.41 3.40
      density:                0.01 0.00
      evals:                  0.00 0.01
      extrap:                 0.02 0.01
      fock:                   3.23 3.23
        accum:                0.00 0.00
        ao_gmat:              3.11 3.11
          start thread:       3.11 3.11
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.01
        setup:                0.04 0.05
        sum:                  0.00 0.00
        symm:                 0.06 0.06
  input:                      0.13 0.14
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:48:00 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfccpvtzc2v.qci0000644001335200001440000000423410250460733023751 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
cc-pVTZ
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfpc0augc2v.in0000644001335200001440000000263710250460733023456 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.626330593200 ]
    Cl     [     0.000000000000     0.000000000000    -0.626330593200 ]
  }
)
% basis set specification
basis: (
  name = "pc-0-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfpc0augc2v.out0000644001335200001440000001746110250460733023660 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n98
  Start Time: Sun Jan  9 18:48:36 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-0-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.70692
      Minimum orthogonalization residual = 0.34449
      docc = [ 5 0 2 2 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    7.1815214925

                      2662 integrals
      iter     1 energy = -455.0232590066 delta = 8.54197e-01
                      2645 integrals
      iter     2 energy = -455.1281983259 delta = 1.16645e-01
                      2662 integrals
      iter     3 energy = -455.1328904425 delta = 2.63318e-02
                      2661 integrals
      iter     4 energy = -455.1329545112 delta = 3.03869e-03
                      2662 integrals
      iter     5 energy = -455.1329555818 delta = 1.87396e-04
                      2662 integrals
      iter     6 energy = -455.1329555821 delta = 6.71550e-06

      HOMO is     2  B2 =  -0.424948
      LUMO is     6  A1 =   0.419837

      total scf energy = -455.1329555821

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            12     0     4     4
        Maximum orthogonalization residual = 3.49074
        Minimum orthogonalization residual = 0.0111999
        The number of electrons in the projected density = 17.9268

  docc = [ 5 0 2 2 ]
  nbasis = 20

  Molecular formula HCl

  MPQC options:
    matrixkit     = 
    filename      = basis2_hclscfpc0augc2v
    restart_file  = basis2_hclscfpc0augc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 58790 bytes
  integral cache = 31937850 bytes
  nuclear repulsion energy =    7.1815214925

                 25034 integrals
  iter     1 energy = -459.5469676698 delta = 4.29092e-01
                 25200 integrals
  iter     2 energy = -459.8626577852 delta = 4.87598e-02
                 25071 integrals
  iter     3 energy = -459.8678767882 delta = 1.50216e-02
                 25209 integrals
  iter     4 energy = -459.8683200752 delta = 2.38527e-03
                 25118 integrals
  iter     5 energy = -459.8683653968 delta = 9.59291e-04
                 25041 integrals
  iter     6 energy = -459.8683715668 delta = 3.37163e-04
                 25209 integrals
  iter     7 energy = -459.8683717272 delta = 6.01570e-05
                 25209 integrals
  iter     8 energy = -459.8683717272 delta = 2.10202e-06
                 25209 integrals
  iter     9 energy = -459.8683717272 delta = 2.02948e-07
                 24986 integrals
  iter    10 energy = -459.8683717272 delta = 6.98220e-08

  HOMO is     2  B2 =  -0.487842
  LUMO is     6  A1 =   0.035173

  total scf energy = -459.8683717272

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0314808504
       2  Cl   0.0000000000   0.0000000000   0.0314808504
Value of the MolecularEnergy: -459.8683717272


  Gradient of the MolecularEnergy:
      1   -0.0314808504

  Function Parameters:
    value_accuracy    = 5.600678e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.600678e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HCl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.6263305932]
         2    Cl [    0.0000000000     0.0000000000    -0.6263305932]
      }
    )
    Atomic Masses:
        1.00783   34.96885

    Bonds:
      STRE       s1     1.25266    1    2         H-Cl

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 20
    nshell = 12
    nprim  = 31
    name = "pc-0-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.290965  0.709035
      2   Cl   -0.290965  5.887260  11.403705

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_hclscfpc0augc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.32 0.32
  NAO:                        0.01 0.01
  calc:                       0.22 0.22
    compute gradient:         0.08 0.07
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.07 0.06
        contribution:         0.04 0.04
          start thread:       0.04 0.04
          stop thread:        0.00 0.00
        setup:                0.03 0.03
    vector:                   0.14 0.15
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.03 0.01
      fock:                   0.10 0.12
        accum:                0.00 0.00
        ao_gmat:              0.09 0.09
          start thread:       0.08 0.09
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.02
  input:                      0.09 0.09
    vector:                   0.03 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:48:36 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfpc0augc2v.qci0000644001335200001440000000435110250460733023617 0ustar  cljanssuserssih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

state:
1
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

nah:
  Na 0 0  0.90
  H  0 0 -0.90

socc:
auto
fzv:

test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
label:
basis set test series 2
molecule:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

fixed:

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

followed:

alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

fzc:

basis:
pc-0-aug
method:
scf
restart:
no
grid:
default
frequencies:
no
checkpoint:
no
ar:
  Ar 0 0 0

gradient:
yes
symmetry:
c2v
test_method:
scf
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfpc0c2v.in0000644001335200001440000000263310250460733022755 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.626330593200 ]
    Cl     [     0.000000000000     0.000000000000    -0.626330593200 ]
  }
)
% basis set specification
basis: (
  name = "pc-0"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfpc0c2v.out0000644001335200001440000001743710250460733023166 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n98
  Start Time: Sun Jan  9 18:48:36 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-0.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.70692
      Minimum orthogonalization residual = 0.34449
      docc = [ 5 0 2 2 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    7.1815214925

                      2662 integrals
      iter     1 energy = -455.0232590066 delta = 8.54197e-01
                      2645 integrals
      iter     2 energy = -455.1281983259 delta = 1.16645e-01
                      2662 integrals
      iter     3 energy = -455.1328904425 delta = 2.63318e-02
                      2661 integrals
      iter     4 energy = -455.1329545112 delta = 3.03869e-03
                      2662 integrals
      iter     5 energy = -455.1329555818 delta = 1.87396e-04
                      2662 integrals
      iter     6 energy = -455.1329555821 delta = 6.71550e-06

      HOMO is     2  B2 =  -0.424948
      LUMO is     6  A1 =   0.419837

      total scf energy = -455.1329555821

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):             9     0     3     3
        Maximum orthogonalization residual = 2.53259
        Minimum orthogonalization residual = 0.0112781
        The number of electrons in the projected density = 17.8954

  docc = [ 5 0 2 2 ]
  nbasis = 15

  Molecular formula HCl

  MPQC options:
    matrixkit     = 
    filename      = basis2_hclscfpc0c2v
    restart_file  = basis2_hclscfpc0c2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 48821 bytes
  integral cache = 31949259 bytes
  nuclear repulsion energy =    7.1815214925

                  8655 integrals
  iter     1 energy = -459.4002702693 delta = 5.84624e-01
                  8655 integrals
  iter     2 energy = -459.8485428597 delta = 7.57289e-02
                  8628 integrals
  iter     3 energy = -459.8523531409 delta = 1.25375e-02
                  8655 integrals
  iter     4 energy = -459.8525899027 delta = 2.99775e-03
                  8613 integrals
  iter     5 energy = -459.8526081953 delta = 6.50594e-04
                  8655 integrals
  iter     6 energy = -459.8526097774 delta = 2.49809e-04
                  8628 integrals
  iter     7 energy = -459.8526097954 delta = 3.90167e-05
                  8655 integrals
  iter     8 energy = -459.8526097989 delta = 1.36361e-06
                  8625 integrals
  iter     9 energy = -459.8526097989 delta = 2.49830e-07
                  8655 integrals
  iter    10 energy = -459.8526097989 delta = 1.69786e-08

  HOMO is     2  B1 =  -0.467422
  LUMO is     6  A1 =   0.181103

  total scf energy = -459.8526097989

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0293704372
       2  Cl   0.0000000000   0.0000000000   0.0293704372
Value of the MolecularEnergy: -459.8526097989


  Gradient of the MolecularEnergy:
      1   -0.0293704372

  Function Parameters:
    value_accuracy    = 4.104542e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.104542e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HCl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.6263305932]
         2    Cl [    0.0000000000     0.0000000000    -0.6263305932]
      }
    )
    Atomic Masses:
        1.00783   34.96885

    Bonds:
      STRE       s1     1.25266    1    2         H-Cl

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 15
    nshell = 9
    nprim  = 28
    name = "pc-0"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.282007  0.717993
      2   Cl   -0.282007  5.854169  11.427838

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_hclscfpc0c2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.24 0.24
  NAO:                        0.00 0.01
  calc:                       0.14 0.15
    compute gradient:         0.05 0.05
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.04 0.04
        contribution:         0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        setup:                0.02 0.02
    vector:                   0.09 0.10
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.08 0.08
        accum:                0.00 0.00
        ao_gmat:              0.05 0.05
          start thread:       0.04 0.05
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.03 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.09 0.08
    vector:                   0.03 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:48:36 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfpc0c2v.qci0000644001335200001440000000434510250460733023125 0ustar  cljanssuserssih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

state:
1
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

nah:
  Na 0 0  0.90
  H  0 0 -0.90

socc:
auto
fzv:

test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
label:
basis set test series 2
molecule:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

fixed:

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

followed:

alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

fzc:

basis:
pc-0
method:
scf
restart:
no
grid:
default
frequencies:
no
checkpoint:
no
ar:
  Ar 0 0 0

gradient:
yes
symmetry:
c2v
test_method:
scf
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfpc1augc2v.in0000644001335200001440000000263710250460733023457 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.626330593200 ]
    Cl     [     0.000000000000     0.000000000000    -0.626330593200 ]
  }
)
% basis set specification
basis: (
  name = "pc-1-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfpc1augc2v.out0000644001335200001440000002000710250460733023647 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n98
  Start Time: Sun Jan  9 18:48:37 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-1-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.70692
      Minimum orthogonalization residual = 0.34449
      docc = [ 5 0 2 2 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    7.1815214925

                      2662 integrals
      iter     1 energy = -455.0232590066 delta = 8.54197e-01
                      2645 integrals
      iter     2 energy = -455.1281983259 delta = 1.16645e-01
                      2662 integrals
      iter     3 energy = -455.1328904425 delta = 2.63318e-02
                      2661 integrals
      iter     4 energy = -455.1329545112 delta = 3.03869e-03
                      2662 integrals
      iter     5 energy = -455.1329555818 delta = 1.87396e-04
                      2662 integrals
      iter     6 energy = -455.1329555821 delta = 6.71550e-06

      HOMO is     2  B2 =  -0.424948
      LUMO is     6  A1 =   0.419837

      total scf energy = -455.1329555821

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            18     2     8     8
        Maximum orthogonalization residual = 4.13248
        Minimum orthogonalization residual = 0.00388566
        The number of electrons in the projected density = 17.9447

  docc = [ 5 0 2 2 ]
  nbasis = 36

  Molecular formula HCl

  MPQC options:
    matrixkit     = 
    filename      = basis2_hclscfpc1augc2v
    restart_file  = basis2_hclscfpc1augc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 209824 bytes
  integral cache = 31779520 bytes
  nuclear repulsion energy =    7.1815214925

                246865 integrals
  iter     1 energy = -459.8782315952 delta = 2.29074e-01
                251075 integrals
  iter     2 energy = -460.0645296532 delta = 4.70076e-02
                249439 integrals
  iter     3 energy = -460.0739068148 delta = 1.02148e-02
                251380 integrals
  iter     4 energy = -460.0747862459 delta = 2.17282e-03
                249912 integrals
  iter     5 energy = -460.0748803803 delta = 8.26342e-04
                248736 integrals
  iter     6 energy = -460.0748851794 delta = 2.17463e-04
                251380 integrals
  iter     7 energy = -460.0748853432 delta = 3.31351e-05
                250210 integrals
  iter     8 energy = -460.0748853512 delta = 4.81165e-06
                251380 integrals
  iter     9 energy = -460.0748853523 delta = 1.82522e-06
                250945 integrals
  iter    10 energy = -460.0748853523 delta = 2.96154e-07
                251380 integrals
  iter    11 energy = -460.0748853523 delta = 6.67772e-08
                250084 integrals
  iter    12 energy = -460.0748853523 delta = 1.06053e-08

  HOMO is     2  B1 =  -0.478529
  LUMO is     6  A1 =   0.032277

  total scf energy = -460.0748853523

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0170432749
       2  Cl   0.0000000000   0.0000000000   0.0170432749
Value of the MolecularEnergy: -460.0748853523


  Gradient of the MolecularEnergy:
      1   -0.0170432749

  Function Parameters:
    value_accuracy    = 3.188559e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.188559e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HCl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.6263305932]
         2    Cl [    0.0000000000     0.0000000000    -0.6263305932]
      }
    )
    Atomic Masses:
        1.00783   34.96885

    Bonds:
      STRE       s1     1.25266    1    2         H-Cl

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 36
    nshell = 16
    nprim  = 48
    name = "pc-1-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    H    0.277023  0.716314  0.006664
      2   Cl   -0.277023  5.880547  11.381176  0.015299

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_hclscfpc1augc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         1.41 1.41
  NAO:                        0.03 0.03
  calc:                       1.28 1.28
    compute gradient:         0.51 0.51
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.48 0.49
        contribution:         0.36 0.36
          start thread:       0.35 0.36
          stop thread:        0.00 0.00
        setup:                0.12 0.13
    vector:                   0.77 0.78
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.00 0.01
      fock:                   0.74 0.72
        accum:                0.00 0.00
        ao_gmat:              0.68 0.65
          start thread:       0.68 0.64
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.04 0.03
        sum:                  0.00 0.00
        symm:                 0.01 0.04
  input:                      0.10 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:38 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfpc1augc2v.qci0000644001335200001440000000435110250460733023620 0ustar  cljanssuserssih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

state:
1
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

nah:
  Na 0 0  0.90
  H  0 0 -0.90

socc:
auto
fzv:

test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
label:
basis set test series 2
molecule:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

fixed:

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

followed:

alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

fzc:

basis:
pc-1-aug
method:
scf
restart:
no
grid:
default
frequencies:
no
checkpoint:
no
ar:
  Ar 0 0 0

gradient:
yes
symmetry:
c2v
test_method:
scf
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfpc1c2v.in0000644001335200001440000000263310250460733022756 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.626330593200 ]
    Cl     [     0.000000000000     0.000000000000    -0.626330593200 ]
  }
)
% basis set specification
basis: (
  name = "pc-1"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfpc1c2v.out0000644001335200001440000001763010250460733023162 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n98
  Start Time: Sun Jan  9 18:48:38 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-1.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.70692
      Minimum orthogonalization residual = 0.34449
      docc = [ 5 0 2 2 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    7.1815214925

                      2662 integrals
      iter     1 energy = -455.0232590066 delta = 8.54197e-01
                      2645 integrals
      iter     2 energy = -455.1281983259 delta = 1.16645e-01
                      2662 integrals
      iter     3 energy = -455.1328904425 delta = 2.63318e-02
                      2661 integrals
      iter     4 energy = -455.1329545112 delta = 3.03869e-03
                      2662 integrals
      iter     5 energy = -455.1329555818 delta = 1.87396e-04
                      2662 integrals
      iter     6 energy = -455.1329555821 delta = 6.71550e-06

      HOMO is     2  B2 =  -0.424948
      LUMO is     6  A1 =   0.419837

      total scf energy = -455.1329555821

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            12     1     5     5
        Maximum orthogonalization residual = 2.99671
        Minimum orthogonalization residual = 0.0557019
        The number of electrons in the projected density = 17.93

  docc = [ 5 0 2 2 ]
  nbasis = 23

  Molecular formula HCl

  MPQC options:
    matrixkit     = 
    filename      = basis2_hclscfpc1c2v
    restart_file  = basis2_hclscfpc1c2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 184234 bytes
  integral cache = 31811350 bytes
  nuclear repulsion energy =    7.1815214925

                 45033 integrals
  iter     1 energy = -459.8804554655 delta = 3.49459e-01
                 45763 integrals
  iter     2 energy = -460.0629095373 delta = 5.97554e-02
                 45352 integrals
  iter     3 energy = -460.0715553058 delta = 1.51630e-02
                 45763 integrals
  iter     4 energy = -460.0722665013 delta = 3.74017e-03
                 45407 integrals
  iter     5 energy = -460.0723217632 delta = 1.02463e-03
                 45763 integrals
  iter     6 energy = -460.0723236049 delta = 2.06432e-04
                 45763 integrals
  iter     7 energy = -460.0723236295 delta = 1.66609e-05
                 45622 integrals
  iter     8 energy = -460.0723236309 delta = 4.30303e-06
                 45763 integrals
  iter     9 energy = -460.0723236311 delta = 1.08217e-06
                 45434 integrals
  iter    10 energy = -460.0723236311 delta = 1.52412e-07
                 45763 integrals
  iter    11 energy = -460.0723236311 delta = 4.02325e-08

  HOMO is     2  B1 =  -0.476517
  LUMO is     6  A1 =   0.136594

  total scf energy = -460.0723236311

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0160653908
       2  Cl   0.0000000000   0.0000000000   0.0160653908
Value of the MolecularEnergy: -460.0723236311


  Gradient of the MolecularEnergy:
      1   -0.0160653908

  Function Parameters:
    value_accuracy    = 7.422883e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.422883e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HCl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.6263305932]
         2    Cl [    0.0000000000     0.0000000000    -0.6263305932]
      }
    )
    Atomic Masses:
        1.00783   34.96885

    Bonds:
      STRE       s1     1.25266    1    2         H-Cl

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 23
    nshell = 11
    nprim  = 43
    name = "pc-1"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    H    0.285155  0.708347  0.006498
      2   Cl   -0.285155  5.879779  11.393932  0.011444

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_hclscfpc1c2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.77 0.77
  NAO:                        0.02 0.01
  calc:                       0.65 0.66
    compute gradient:         0.26 0.27
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.25 0.25
        contribution:         0.14 0.14
          start thread:       0.14 0.14
          stop thread:        0.00 0.00
        setup:                0.11 0.11
    vector:                   0.39 0.39
      density:                0.01 0.00
      evals:                  0.00 0.01
      extrap:                 0.02 0.01
      fock:                   0.34 0.35
        accum:                0.00 0.00
        ao_gmat:              0.30 0.31
          start thread:       0.30 0.31
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.10 0.09
    vector:                   0.03 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:39 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfpc1c2v.qci0000644001335200001440000000434510250460733023126 0ustar  cljanssuserssih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

state:
1
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

nah:
  Na 0 0  0.90
  H  0 0 -0.90

socc:
auto
fzv:

test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
label:
basis set test series 2
molecule:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

fixed:

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

followed:

alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

fzc:

basis:
pc-1
method:
scf
restart:
no
grid:
default
frequencies:
no
checkpoint:
no
ar:
  Ar 0 0 0

gradient:
yes
symmetry:
c2v
test_method:
scf
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfpc2augc2v.in0000644001335200001440000000263710250460733023460 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.626330593200 ]
    Cl     [     0.000000000000     0.000000000000    -0.626330593200 ]
  }
)
% basis set specification
basis: (
  name = "pc-2-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfpc2augc2v.out0000644001335200001440000002017110250460733023652 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n98
  Start Time: Sun Jan  9 18:48:39 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-2-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.70692
      Minimum orthogonalization residual = 0.34449
      docc = [ 5 0 2 2 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    7.1815214925

                      2662 integrals
      iter     1 energy = -455.0232590066 delta = 8.54197e-01
                      2645 integrals
      iter     2 energy = -455.1281983259 delta = 1.16645e-01
                      2662 integrals
      iter     3 energy = -455.1328904425 delta = 2.63318e-02
                      2661 integrals
      iter     4 energy = -455.1329545112 delta = 3.03869e-03
                      2662 integrals
      iter     5 energy = -455.1329555818 delta = 1.87396e-04
                      2662 integrals
      iter     6 energy = -455.1329555821 delta = 6.71550e-06

      HOMO is     2  B2 =  -0.424948
      LUMO is     6  A1 =   0.419837

      total scf energy = -455.1329555821

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            32     7    17    17
        Maximum orthogonalization residual = 4.87071
        Minimum orthogonalization residual = 0.000621574
        The number of electrons in the projected density = 17.975

  docc = [ 5 0 2 2 ]
  nbasis = 73

  Molecular formula HCl

  MPQC options:
    matrixkit     = 
    filename      = basis2_hclscfpc2augc2v
    restart_file  = basis2_hclscfpc2augc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 824557 bytes
  integral cache = 31132227 bytes
  nuclear repulsion energy =    7.1815214925

               3895300 integrals
  iter     1 energy = -459.7858549735 delta = 1.06205e-01
               3977894 integrals
  iter     2 energy = -460.0911655337 delta = 2.54401e-02
               3964824 integrals
  iter     3 energy = -460.1014137799 delta = 5.59564e-03
               3992552 integrals
  iter     4 energy = -460.1023369017 delta = 1.12171e-03
               3975703 integrals
  iter     5 energy = -460.1024438843 delta = 4.14585e-04
               3993147 integrals
  iter     6 energy = -460.1024509015 delta = 6.01178e-05
               3979715 integrals
  iter     7 energy = -460.1024519210 delta = 3.36776e-05
               3993147 integrals
  iter     8 energy = -460.1024519406 delta = 5.10326e-06
               3982663 integrals
  iter     9 energy = -460.1024519457 delta = 2.49181e-06
               3974427 integrals
  iter    10 energy = -460.1024519461 delta = 7.40898e-07
               3993147 integrals
  iter    11 energy = -460.1024519461 delta = 1.72151e-07
               3976919 integrals
  iter    12 energy = -460.1024519461 delta = 2.29629e-08

  HOMO is     2  B2 =  -0.477786
  LUMO is     6  A1 =   0.027898

  total scf energy = -460.1024519461

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0093549730
       2  Cl   0.0000000000   0.0000000000   0.0093549730
Value of the MolecularEnergy: -460.1024519461


  Gradient of the MolecularEnergy:
      1   -0.0093549730

  Function Parameters:
    value_accuracy    = 3.899747e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.899747e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HCl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.6263305932]
         2    Cl [    0.0000000000     0.0000000000    -0.6263305932]
      }
    )
    Atomic Masses:
        1.00783   34.96885

    Bonds:
      STRE       s1     1.25266    1    2         H-Cl

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 73
    nshell = 25
    nprim  = 61
    name = "pc-2-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    H    0.246246  0.745635  0.007538  0.000582
      2   Cl   -0.246246  5.882907  11.343776  0.018268  0.001293

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_hclscfpc2augc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         15.86 15.85
  NAO:                         0.09  0.08
  calc:                       15.62 15.63
    compute gradient:          4.28  4.28
      nuc rep:                 0.00  0.00
      one electron gradient:   0.06  0.06
      overlap gradient:        0.03  0.03
      two electron gradient:   4.19  4.19
        contribution:          3.79  3.79
          start thread:        3.79  3.79
          stop thread:         0.00  0.00
        setup:                 0.40  0.40
    vector:                   11.34 11.34
      density:                 0.00  0.01
      evals:                   0.02  0.02
      extrap:                  0.03  0.02
      fock:                   11.22 11.22
        accum:                 0.00  0.00
        ao_gmat:              10.98 10.99
          start thread:       10.98 10.98
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.02  0.02
        setup:                 0.09  0.09
        sum:                   0.00  0.00
        symm:                  0.12  0.11
  input:                       0.15  0.14
    vector:                    0.03  0.02
      density:                 0.01  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.00
      fock:                    0.02  0.01
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.00
          start thread:        0.00  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.01  0.00
        sum:                   0.00  0.00
        symm:                  0.01  0.00

  End Time: Sun Jan  9 18:48:55 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfpc2augc2v.qci0000644001335200001440000000435110250460733023621 0ustar  cljanssuserssih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

state:
1
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

nah:
  Na 0 0  0.90
  H  0 0 -0.90

socc:
auto
fzv:

test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
label:
basis set test series 2
molecule:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

fixed:

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

followed:

alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

fzc:

basis:
pc-2-aug
method:
scf
restart:
no
grid:
default
frequencies:
no
checkpoint:
no
ar:
  Ar 0 0 0

gradient:
yes
symmetry:
c2v
test_method:
scf
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfpc2c2v.in0000644001335200001440000000263310250460733022757 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.626330593200 ]
    Cl     [     0.000000000000     0.000000000000    -0.626330593200 ]
  }
)
% basis set specification
basis: (
  name = "pc-2"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfpc2c2v.out0000644001335200001440000002002210250460733023150 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n99
  Start Time: Sun Jan  9 18:48:01 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-2.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.70692
      Minimum orthogonalization residual = 0.34449
      docc = [ 5 0 2 2 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    7.1815214925

                      2662 integrals
      iter     1 energy = -455.0232590066 delta = 8.54197e-01
                      2645 integrals
      iter     2 energy = -455.1281983259 delta = 1.16645e-01
                      2662 integrals
      iter     3 energy = -455.1328904425 delta = 2.63318e-02
                      2661 integrals
      iter     4 energy = -455.1329545112 delta = 3.03869e-03
                      2662 integrals
      iter     5 energy = -455.1329555818 delta = 1.87396e-04
                      2662 integrals
      iter     6 energy = -455.1329555821 delta = 6.71550e-06

      HOMO is     2  B2 =  -0.424948
      LUMO is     6  A1 =   0.419837

      total scf energy = -455.1329555821

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            22     4    11    11
        Maximum orthogonalization residual = 3.97929
        Minimum orthogonalization residual = 0.0100223
        The number of electrons in the projected density = 17.974

  docc = [ 5 0 2 2 ]
  nbasis = 48

  Molecular formula HCl

  MPQC options:
    matrixkit     = 
    filename      = basis2_hclscfpc2c2v
    restart_file  = basis2_hclscfpc2c2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 779267 bytes
  integral cache = 31201917 bytes
  nuclear repulsion energy =    7.1815214925

                765212 integrals
  iter     1 energy = -459.7793439166 delta = 1.57243e-01
                783881 integrals
  iter     2 energy = -460.0908247393 delta = 2.92868e-02
                778500 integrals
  iter     3 energy = -460.1007130900 delta = 7.65538e-03
                784854 integrals
  iter     4 energy = -460.1015212155 delta = 1.52984e-03
                781541 integrals
  iter     5 energy = -460.1016199132 delta = 7.12622e-04
                784854 integrals
  iter     6 energy = -460.1016231806 delta = 7.10151e-05
                783789 integrals
  iter     7 energy = -460.1016237797 delta = 4.34418e-05
                784854 integrals
  iter     8 energy = -460.1016237851 delta = 3.54873e-06
                782602 integrals
  iter     9 energy = -460.1016237867 delta = 1.83483e-06
                780639 integrals
  iter    10 energy = -460.1016237869 delta = 6.07114e-07
                784854 integrals
  iter    11 energy = -460.1016237869 delta = 1.84752e-07
                776975 integrals
  iter    12 energy = -460.1016237869 delta = 2.28631e-08

  HOMO is     2  B1 =  -0.477162
  LUMO is     6  A1 =   0.107627

  total scf energy = -460.1016237869

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0091271590
       2  Cl   0.0000000000   0.0000000000   0.0091271590
Value of the MolecularEnergy: -460.1016237869


  Gradient of the MolecularEnergy:
      1   -0.0091271590

  Function Parameters:
    value_accuracy    = 2.493493e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.493493e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HCl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.6263305932]
         2    Cl [    0.0000000000     0.0000000000    -0.6263305932]
      }
    )
    Atomic Masses:
        1.00783   34.96885

    Bonds:
      STRE       s1     1.25266    1    2         H-Cl

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 48
    nshell = 18
    nprim  = 54
    name = "pc-2"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    H    0.245346  0.747937  0.006457  0.000261
      2   Cl   -0.245346  5.882709  11.343929  0.017594  0.001115

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_hclscfpc2c2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         3.68 3.67
  NAO:                        0.04 0.04
  calc:                       3.52 3.52
    compute gradient:         1.45 1.45
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.01 0.01
      two electron gradient:  1.41 1.40
        contribution:         1.13 1.13
          start thread:       1.12 1.13
          stop thread:        0.00 0.00
        setup:                0.28 0.28
    vector:                   2.07 2.07
      density:                0.01 0.00
      evals:                  0.02 0.01
      extrap:                 0.01 0.01
      fock:                   1.98 1.99
        accum:                0.00 0.00
        ao_gmat:              1.85 1.86
          start thread:       1.85 1.86
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.01
        setup:                0.05 0.05
        sum:                  0.00 0.00
        symm:                 0.07 0.06
  input:                      0.12 0.12
    vector:                   0.02 0.02
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:48:04 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfpc2c2v.qci0000644001335200001440000000434510250460733023127 0ustar  cljanssuserssih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

state:
1
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

nah:
  Na 0 0  0.90
  H  0 0 -0.90

socc:
auto
fzv:

test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
label:
basis set test series 2
molecule:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

fixed:

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

followed:

alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

fzc:

basis:
pc-2
method:
scf
restart:
no
grid:
default
frequencies:
no
checkpoint:
no
ar:
  Ar 0 0 0

gradient:
yes
symmetry:
c2v
test_method:
scf
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfpc3augc2v.in0000644001335200001440000000263710250460733023461 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.626330593200 ]
    Cl     [     0.000000000000     0.000000000000    -0.626330593200 ]
  }
)
% basis set specification
basis: (
  name = "pc-3-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfpc3augc2v.out0000644001335200001440000002036010250460733023653 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n121
  Start Time: Sun Jan  9 18:37:53 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-3-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.70692
      Minimum orthogonalization residual = 0.34449
      docc = [ 5 0 2 2 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    7.1815214925

                      2662 integrals
      iter     1 energy = -455.0232590066 delta = 8.54197e-01
                      2645 integrals
      iter     2 energy = -455.1281983259 delta = 1.16645e-01
                      2662 integrals
      iter     3 energy = -455.1328904425 delta = 2.63318e-02
                      2661 integrals
      iter     4 energy = -455.1329545112 delta = 3.03869e-03
                      2662 integrals
      iter     5 energy = -455.1329555818 delta = 1.87396e-04
                      2662 integrals
      iter     6 energy = -455.1329555821 delta = 6.71550e-06

      HOMO is     2  B2 =  -0.424948
      LUMO is     6  A1 =   0.419837

      total scf energy = -455.1329555821

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            56    17    33    33
        Maximum orthogonalization residual = 6.25503
        Minimum orthogonalization residual = 7.30742e-05
        The number of electrons in the projected density = 17.9799

  docc = [ 5 0 2 2 ]
  nbasis = 139

  Molecular formula HCl

  MPQC options:
    matrixkit     = 
    filename      = basis2_hclscfpc3augc2v
    restart_file  = basis2_hclscfpc3augc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3578924 bytes
  integral cache = 28265396 bytes
  nuclear repulsion energy =    7.1815214925

              48980372 integrals
  iter     1 energy = -459.8046447543 delta = 5.35060e-02
              49848239 integrals
  iter     2 energy = -460.0953482608 delta = 1.59264e-02
              49679570 integrals
  iter     3 energy = -460.1059329733 delta = 2.84737e-03
              50125704 integrals
  iter     4 energy = -460.1068896475 delta = 5.46852e-04
              49807755 integrals
  iter     5 energy = -460.1070045858 delta = 2.12473e-04
              50239751 integrals
  iter     6 energy = -460.1070145932 delta = 4.36294e-05
              49842009 integrals
  iter     7 energy = -460.1070157043 delta = 1.62975e-05
              50296389 integrals
  iter     8 energy = -460.1070157431 delta = 2.77327e-06
              49891709 integrals
  iter     9 energy = -460.1070157475 delta = 9.60978e-07
              50319690 integrals
  iter    10 energy = -460.1070157478 delta = 2.53050e-07
              49905319 integrals
  iter    11 energy = -460.1070157478 delta = 1.25918e-07
              49701169 integrals
  iter    12 energy = -460.1070157478 delta = 3.06476e-08

  HOMO is     2  B2 =  -0.477428
  LUMO is     6  A1 =   0.023146

  total scf energy = -460.1070157478

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0084788553
       2  Cl   0.0000000000   0.0000000000   0.0084788553
Value of the MolecularEnergy: -460.1070157478


  Gradient of the MolecularEnergy:
      1   -0.0084788553

  Function Parameters:
    value_accuracy    = 1.456865e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.456865e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HCl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.6263305932]
         2    Cl [    0.0000000000     0.0000000000    -0.6263305932]
      }
    )
    Atomic Masses:
        1.00783   34.96885

    Bonds:
      STRE       s1     1.25266    1    2         H-Cl

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 139
    nshell = 39
    nprim  = 88
    name = "pc-3-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    H    0.235640  0.749818  0.012076  0.001810  0.000655
      2   Cl   -0.235640  5.882938  11.338095  0.013457  0.000858  0.000293

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_hclscfpc3augc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         269.33 269.34
  NAO:                          0.29   0.29
  calc:                       268.71 268.71
    compute gradient:          56.01  56.01
      nuc rep:                  0.00   0.00
      one electron gradient:    0.33   0.33
      overlap gradient:         0.12   0.12
      two electron gradient:   55.56  55.56
        contribution:          53.37  53.37
          start thread:        53.36  53.36
          stop thread:          0.00   0.00
        setup:                  2.19   2.19
    vector:                   212.70 212.70
      density:                  0.02   0.01
      evals:                    0.05   0.06
      extrap:                   0.04   0.05
      fock:                   212.27 212.30
        accum:                  0.00   0.00
        ao_gmat:              211.33 211.34
          start thread:       211.33 211.33
          stop thread:          0.00   0.00
        init pmax:              0.01   0.00
        local data:             0.07   0.07
        setup:                  0.37   0.37
        sum:                    0.00   0.00
        symm:                   0.43   0.44
  input:                        0.33   0.33
    vector:                     0.02   0.02
      density:                  0.00   0.00
      evals:                    0.00   0.00
      extrap:                   0.00   0.00
      fock:                     0.02   0.01
        accum:                  0.00   0.00
        ao_gmat:                0.00   0.00
          start thread:         0.00   0.00
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.00   0.00
        setup:                  0.00   0.00
        sum:                    0.00   0.00
        symm:                   0.01   0.00

  End Time: Sun Jan  9 18:42:22 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfpc3augc2v.qci0000644001335200001440000000435110250460733023622 0ustar  cljanssuserssih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

state:
1
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

nah:
  Na 0 0  0.90
  H  0 0 -0.90

socc:
auto
fzv:

test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
label:
basis set test series 2
molecule:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

fixed:

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

followed:

alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

fzc:

basis:
pc-3-aug
method:
scf
restart:
no
grid:
default
frequencies:
no
checkpoint:
no
ar:
  Ar 0 0 0

gradient:
yes
symmetry:
c2v
test_method:
scf
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfpc3c2v.in0000644001335200001440000000263310250460733022760 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.626330593200 ]
    Cl     [     0.000000000000     0.000000000000    -0.626330593200 ]
  }
)
% basis set specification
basis: (
  name = "pc-3"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfpc3c2v.out0000644001335200001440000002021010250460734023151 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n99
  Start Time: Sun Jan  9 18:48:05 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-3.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.70692
      Minimum orthogonalization residual = 0.34449
      docc = [ 5 0 2 2 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    7.1815214925

                      2662 integrals
      iter     1 energy = -455.0232590066 delta = 8.54197e-01
                      2645 integrals
      iter     2 energy = -455.1281983259 delta = 1.16645e-01
                      2662 integrals
      iter     3 energy = -455.1328904425 delta = 2.63318e-02
                      2661 integrals
      iter     4 energy = -455.1329545112 delta = 3.03869e-03
                      2662 integrals
      iter     5 energy = -455.1329555818 delta = 1.87396e-04
                      2662 integrals
      iter     6 energy = -455.1329555821 delta = 6.71550e-06

      HOMO is     2  B2 =  -0.424948
      LUMO is     6  A1 =   0.419837

      total scf energy = -455.1329555821

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            41    11    23    23
        Maximum orthogonalization residual = 5.48863
        Minimum orthogonalization residual = 0.000549083
        The number of electrons in the projected density = 17.9795

  docc = [ 5 0 2 2 ]
  nbasis = 98

  Molecular formula HCl

  MPQC options:
    matrixkit     = 
    filename      = basis2_hclscfpc3c2v
    restart_file  = basis2_hclscfpc3c2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3494369 bytes
  integral cache = 28428015 bytes
  nuclear repulsion energy =    7.1815214925

              12218814 integrals
  iter     1 energy = -459.8056673740 delta = 7.31804e-02
              12615124 integrals
  iter     2 energy = -460.0953257586 delta = 1.81710e-02
              12562088 integrals
  iter     3 energy = -460.1059060960 delta = 2.99719e-03
              12662456 integrals
  iter     4 energy = -460.1068483720 delta = 6.75143e-04
              12610228 integrals
  iter     5 energy = -460.1069583774 delta = 2.23980e-04
              12694752 integrals
  iter     6 energy = -460.1069657349 delta = 4.96977e-05
              12610755 integrals
  iter     7 energy = -460.1069666754 delta = 2.30802e-05
              12720432 integrals
  iter     8 energy = -460.1069666895 delta = 2.09644e-06
              12620494 integrals
  iter     9 energy = -460.1069666942 delta = 1.45630e-06
              12580786 integrals
  iter    10 energy = -460.1069666945 delta = 3.39901e-07
              12734562 integrals
  iter    11 energy = -460.1069666945 delta = 1.45448e-07
              12593098 integrals
  iter    12 energy = -460.1069666945 delta = 3.39280e-08

  HOMO is     2  B1 =  -0.477394
  LUMO is     6  A1 =   0.071277

  total scf energy = -460.1069666945

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0084613273
       2  Cl   0.0000000000   0.0000000000   0.0084613273
Value of the MolecularEnergy: -460.1069666945


  Gradient of the MolecularEnergy:
      1   -0.0084613273

  Function Parameters:
    value_accuracy    = 1.446703e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.446703e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HCl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.6263305932]
         2    Cl [    0.0000000000     0.0000000000    -0.6263305932]
      }
    )
    Atomic Masses:
        1.00783   34.96885

    Bonds:
      STRE       s1     1.25266    1    2         H-Cl

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 98
    nshell = 30
    nprim  = 79
    name = "pc-3"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    H    0.236514  0.750683  0.011858  0.000936  0.000009
      2   Cl   -0.236514  5.882575  11.338814  0.013981  0.000888  0.000256

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_hclscfpc3c2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         75.38 75.40
  NAO:                         0.15  0.15
  calc:                       75.01 75.03
    compute gradient:         17.79 17.79
      nuc rep:                 0.00  0.00
      one electron gradient:   0.16  0.16
      overlap gradient:        0.06  0.06
      two electron gradient:  17.57 17.57
        contribution:         16.26 16.26
          start thread:       16.26 16.26
          stop thread:         0.00  0.00
        setup:                 1.31  1.31
    vector:                   57.22 57.23
      density:                 0.02  0.01
      evals:                   0.02  0.03
      extrap:                  0.03  0.03
      fock:                   56.95 56.97
        accum:                 0.00  0.00
        ao_gmat:              56.43 56.44
          start thread:       56.43 56.44
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.04  0.03
        setup:                 0.20  0.21
        sum:                   0.00  0.00
        symm:                  0.24  0.25
  input:                       0.22  0.22
    vector:                    0.03  0.02
      density:                 0.00  0.00
      evals:                   0.01  0.00
      extrap:                  0.00  0.00
      fock:                    0.01  0.01
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.00
          start thread:        0.00  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.01  0.00

  End Time: Sun Jan  9 18:49:20 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfpc3c2v.qci0000644001335200001440000000434510250460734023131 0ustar  cljanssuserssih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

state:
1
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

nah:
  Na 0 0  0.90
  H  0 0 -0.90

socc:
auto
fzv:

test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
label:
basis set test series 2
molecule:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

fixed:

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

followed:

alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

fzc:

basis:
pc-3
method:
scf
restart:
no
grid:
default
frequencies:
no
checkpoint:
no
ar:
  Ar 0 0 0

gradient:
yes
symmetry:
c2v
test_method:
scf
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfpc4augc2v.in0000644001335200001440000000263710250460734023463 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.626330593200 ]
    Cl     [     0.000000000000     0.000000000000    -0.626330593200 ]
  }
)
% basis set specification
basis: (
  name = "pc-4-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfpc4augc2v.out0000644001335200001440000002054410250460734023661 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n125
  Start Time: Sun Jan  9 18:38:15 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-4-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.70692
      Minimum orthogonalization residual = 0.34449
      docc = [ 5 0 2 2 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    7.1815214925

                      2662 integrals
      iter     1 energy = -455.0232590066 delta = 8.54197e-01
                      2645 integrals
      iter     2 energy = -455.1281983259 delta = 1.16645e-01
                      2662 integrals
      iter     3 energy = -455.1328904425 delta = 2.63318e-02
                      2661 integrals
      iter     4 energy = -455.1329545112 delta = 3.03869e-03
                      2662 integrals
      iter     5 energy = -455.1329555818 delta = 1.87396e-04
                      2662 integrals
      iter     6 energy = -455.1329555821 delta = 6.71550e-06

      HOMO is     2  B2 =  -0.424948
      LUMO is     6  A1 =   0.419837

      total scf energy = -455.1329555821

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            87    32    55    55
        Maximum orthogonalization residual = 7.29664
        Minimum orthogonalization residual = 5.50675e-06
        The number of electrons in the projected density = 17.9812

  docc = [ 5 0 2 2 ]
  nbasis = 229

  Molecular formula HCl

  MPQC options:
    matrixkit     = 
    filename      = basis2_hclscfpc4augc2v
    restart_file  = basis2_hclscfpc4augc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 12969388 bytes
  integral cache = 18609252 bytes
  nuclear repulsion energy =    7.1815214925

             350693295 integrals
  iter     1 energy = -459.7877738598 delta = 3.78967e-02
             356594098 integrals
  iter     2 energy = -460.0958068476 delta = 1.70425e-02
             354494624 integrals
  iter     3 energy = -460.1063938119 delta = 2.54664e-03
             359866058 integrals
  iter     4 energy = -460.1073131223 delta = 3.64195e-04
             355684933 integrals
  iter     5 energy = -460.1074331793 delta = 1.71295e-04
             353687432 integrals
  iter     6 energy = -460.1074478986 delta = 4.50866e-05
             361183349 integrals
  iter     7 energy = -460.1074489832 delta = 1.08097e-05
             353795279 integrals
  iter     8 energy = -460.1074490001 delta = 1.72248e-06
             361575142 integrals
  iter     9 energy = -460.1074490098 delta = 1.01578e-06
             355803189 integrals
  iter    10 energy = -460.1074490101 delta = 1.66819e-07
             361914459 integrals
  iter    11 energy = -460.1074490102 delta = 8.05226e-08
             356749948 integrals
  iter    12 energy = -460.1074490102 delta = 1.19366e-08

  HOMO is     2  B2 =  -0.477458
  LUMO is     6  A1 =   0.020234

  total scf energy = -460.1074490102

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0083434832
       2  Cl   0.0000000000   0.0000000000   0.0083434832
Value of the MolecularEnergy: -460.1074490102


  Gradient of the MolecularEnergy:
      1   -0.0083434832

  Function Parameters:
    value_accuracy    = 9.151654e-10 (1.000000e-08) (computed)
    gradient_accuracy = 9.151654e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HCl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.6263305932]
         2    Cl [    0.0000000000     0.0000000000    -0.6263305932]
      }
    )
    Atomic Masses:
        1.00783   34.96885

    Bonds:
      STRE       s1     1.25266    1    2         H-Cl

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 229
    nshell = 55
    nprim  = 109
    name = "pc-4-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    H    0.235304  0.749642  0.011567  0.002494  0.000931  0.000062
      2   Cl   -0.235304  5.882988  11.338172  0.013125  0.000592  0.000263  0.000163

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_hclscfpc4augc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU    Wall
mpqc:                         2615.59 2615.56
  NAO:                           1.03    1.02
  calc:                       2613.23 2613.20
    compute gradient:          522.28  522.27
      nuc rep:                   0.00    0.00
      one electron gradient:     2.04    2.04
      overlap gradient:          0.61    0.61
      two electron gradient:   519.63  519.63
        contribution:          509.77  509.77
          start thread:        509.76  509.75
          stop thread:           0.00    0.00
        setup:                   9.86    9.85
    vector:                   2090.95 2090.93
      density:                   0.04    0.04
      evals:                     0.21    0.20
      extrap:                    0.12    0.14
      fock:                   2089.49 2089.47
        accum:                   0.00    0.00
        ao_gmat:              2085.00 2084.99
          start thread:       2085.00 2084.99
          stop thread:           0.00    0.00
        init pmax:               0.03    0.01
        local data:              0.15    0.19
        setup:                   1.85    1.82
        sum:                     0.00    0.00
        symm:                    2.04    2.03
  input:                         1.33    1.33
    vector:                      0.03    0.02
      density:                   0.00    0.00
      evals:                     0.01    0.00
      extrap:                    0.00    0.00
      fock:                      0.01    0.01
        accum:                   0.00    0.00
        ao_gmat:                 0.01    0.00
          start thread:          0.01    0.00
          stop thread:           0.00    0.00
        init pmax:               0.00    0.00
        local data:              0.00    0.00
        setup:                   0.00    0.00
        sum:                     0.00    0.00
        symm:                    0.00    0.00

  End Time: Sun Jan  9 19:21:50 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfpc4augc2v.qci0000644001335200001440000000435110250460734023624 0ustar  cljanssuserssih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

state:
1
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

nah:
  Na 0 0  0.90
  H  0 0 -0.90

socc:
auto
fzv:

test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
label:
basis set test series 2
molecule:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

fixed:

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

followed:

alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

fzc:

basis:
pc-4-aug
method:
scf
restart:
no
grid:
default
frequencies:
no
checkpoint:
no
ar:
  Ar 0 0 0

gradient:
yes
symmetry:
c2v
test_method:
scf
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfpc4c2v.in0000644001335200001440000000263310250460734022762 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.626330593200 ]
    Cl     [     0.000000000000     0.000000000000    -0.626330593200 ]
  }
)
% basis set specification
basis: (
  name = "pc-4"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfpc4c2v.out0000644001335200001440000002037610250460734023167 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n118
  Start Time: Sun Jan  9 18:48:56 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-4.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.70692
      Minimum orthogonalization residual = 0.34449
      docc = [ 5 0 2 2 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    7.1815214925

                      2662 integrals
      iter     1 energy = -455.0232590066 delta = 8.54197e-01
                      2645 integrals
      iter     2 energy = -455.1281983259 delta = 1.16645e-01
                      2662 integrals
      iter     3 energy = -455.1328904425 delta = 2.63318e-02
                      2661 integrals
      iter     4 energy = -455.1329545112 delta = 3.03869e-03
                      2662 integrals
      iter     5 energy = -455.1329555818 delta = 1.87396e-04
                      2662 integrals
      iter     6 energy = -455.1329555821 delta = 6.71550e-06

      HOMO is     2  B2 =  -0.424948
      LUMO is     6  A1 =   0.419837

      total scf energy = -455.1329555821

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            66    22    40    40
        Maximum orthogonalization residual = 6.61064
        Minimum orthogonalization residual = 6.05968e-05
        The number of electrons in the projected density = 17.9811

  docc = [ 5 0 2 2 ]
  nbasis = 168

  Molecular formula HCl

  MPQC options:
    matrixkit     = 
    filename      = basis2_hclscfpc4c2v
    restart_file  = basis2_hclscfpc4c2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 12841238 bytes
  integral cache = 18931626 bytes
  nuclear repulsion energy =    7.1815214925

             102497243 integrals
  iter     1 energy = -459.7891976412 delta = 4.86003e-02
             104313451 integrals
  iter     2 energy = -460.0957888922 delta = 1.68972e-02
             103368512 integrals
  iter     3 energy = -460.1063751403 delta = 2.67521e-03
             105359289 integrals
  iter     4 energy = -460.1072956905 delta = 4.93039e-04
             104031094 integrals
  iter     5 energy = -460.1074188513 delta = 2.07440e-04
             105677084 integrals
  iter     6 energy = -460.1074311492 delta = 4.63436e-05
             104246195 integrals
  iter     7 energy = -460.1074324184 delta = 1.55872e-05
             105875620 integrals
  iter     8 energy = -460.1074324384 delta = 1.78816e-06
             104786758 integrals
  iter     9 energy = -460.1074324476 delta = 1.48540e-06
             105965053 integrals
  iter    10 energy = -460.1074324478 delta = 1.25166e-07
             104787837 integrals
  iter    11 energy = -460.1074324479 delta = 5.71933e-08
             104189022 integrals
  iter    12 energy = -460.1074324479 delta = 1.74009e-08

  HOMO is     2  B1 =  -0.477451
  LUMO is     6  A1 =   0.055250

  total scf energy = -460.1074324479

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0083409895
       2  Cl   0.0000000000   0.0000000000   0.0083409895
Value of the MolecularEnergy: -460.1074324479


  Gradient of the MolecularEnergy:
      1   -0.0083409895

  Function Parameters:
    value_accuracy    = 8.463683e-10 (1.000000e-08) (computed)
    gradient_accuracy = 8.463683e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HCl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.6263305932]
         2    Cl [    0.0000000000     0.0000000000    -0.6263305932]
      }
    )
    Atomic Masses:
        1.00783   34.96885

    Bonds:
      STRE       s1     1.25266    1    2         H-Cl

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 168
    nshell = 44
    nprim  = 98
    name = "pc-4"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    H    0.236016  0.749782  0.011295  0.002244  0.000658  0.000004
      2   Cl   -0.236016  5.882881  11.338917  0.013253  0.000626  0.000205  0.000134

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_hclscfpc4c2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         767.67 767.71
  NAO:                          0.52   0.52
  calc:                       766.46 766.49
    compute gradient:         151.78 151.78
      nuc rep:                  0.00   0.00
      one electron gradient:    0.86   0.87
      overlap gradient:         0.29   0.29
      two electron gradient:  150.63 150.63
        contribution:         145.57 145.57
          start thread:       145.55 145.56
          stop thread:          0.00   0.00
        setup:                  5.06   5.06
    vector:                   614.68 614.70
      density:                  0.00   0.02
      evals:                    0.12   0.10
      extrap:                   0.05   0.08
      fock:                   613.89 613.91
        accum:                  0.00   0.00
        ao_gmat:              611.45 611.45
          start thread:       611.45 611.45
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.08   0.10
        setup:                  1.01   1.01
        sum:                    0.00   0.00
        symm:                   1.09   1.11
  input:                        0.69   0.69
    vector:                     0.02   0.02
      density:                  0.00   0.00
      evals:                    0.00   0.00
      extrap:                   0.00   0.00
      fock:                     0.01   0.01
        accum:                  0.00   0.00
        ao_gmat:                0.01   0.00
          start thread:         0.01   0.00
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.00   0.00
        setup:                  0.00   0.00
        sum:                    0.00   0.00
        symm:                   0.00   0.00

  End Time: Sun Jan  9 19:01:43 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfpc4c2v.qci0000644001335200001440000000434510250460734023132 0ustar  cljanssuserssih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

state:
1
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

nah:
  Na 0 0  0.90
  H  0 0 -0.90

socc:
auto
fzv:

test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
label:
basis set test series 2
molecule:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

fixed:

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

followed:

alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

fzc:

basis:
pc-4
method:
scf
restart:
no
grid:
default
frequencies:
no
checkpoint:
no
ar:
  Ar 0 0 0

gradient:
yes
symmetry:
c2v
test_method:
scf
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfsto2gc2v.in0000644001335200001440000000263510250460734023334 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.626330593200 ]
    Cl     [     0.000000000000     0.000000000000    -0.626330593200 ]
  }
)
% basis set specification
basis: (
  name = "STO-2G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfsto2gc2v.out0000644001335200001440000001667310250460734023544 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n88
  Start Time: Sun Jan  9 18:47:35 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-2g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.70692
      Minimum orthogonalization residual = 0.34449
      docc = [ 5 0 2 2 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    7.1815214925

                      2662 integrals
      iter     1 energy = -455.0232590066 delta = 8.54197e-01
                      2645 integrals
      iter     2 energy = -455.1281983259 delta = 1.16645e-01
                      2662 integrals
      iter     3 energy = -455.1328904425 delta = 2.63318e-02
                      2661 integrals
      iter     4 energy = -455.1329545112 delta = 3.03869e-03
                      2662 integrals
      iter     5 energy = -455.1329555818 delta = 1.87396e-04
                      2662 integrals
      iter     6 energy = -455.1329555821 delta = 6.71550e-06

      HOMO is     2  B2 =  -0.424948
      LUMO is     6  A1 =   0.419837

      total scf energy = -455.1329555821

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):             6     0     2     2
        Maximum orthogonalization residual = 1.71401
        Minimum orthogonalization residual = 0.347965
        The number of electrons in the projected density = 17.9391

  docc = [ 5 0 2 2 ]
  nbasis = 10

  Molecular formula HCl

  MPQC options:
    matrixkit     = 
    filename      = basis2_hclscfsto2gc2v
    restart_file  = basis2_hclscfsto2gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 11458 bytes
  integral cache = 31987662 bytes
  nuclear repulsion energy =    7.1815214925

                  2662 integrals
  iter     1 energy = -442.7917114815 delta = 8.72690e-01
                  2662 integrals
  iter     2 energy = -442.7961674595 delta = 1.10283e-02
                  2662 integrals
  iter     3 energy = -442.7961912539 delta = 1.06485e-03
                  2661 integrals
  iter     4 energy = -442.7961914859 delta = 1.56609e-04
                  2662 integrals
  iter     5 energy = -442.7961915237 delta = 3.01368e-05
                  2662 integrals
  iter     6 energy = -442.7961915237 delta = 1.32442e-07

  HOMO is     2  B1 =  -0.378466
  LUMO is     6  A1 =   0.467533

  total scf energy = -442.7961915237

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0410264580
       2  Cl   0.0000000000   0.0000000000   0.0410264580
Value of the MolecularEnergy: -442.7961915237


  Gradient of the MolecularEnergy:
      1   -0.0410264580

  Function Parameters:
    value_accuracy    = 7.496421e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.496421e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HCl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.6263305932]
         2    Cl [    0.0000000000     0.0000000000    -0.6263305932]
      }
    )
    Atomic Masses:
        1.00783   34.96885

    Bonds:
      STRE       s1     1.25266    1    2         H-Cl

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 10
    nshell = 4
    nprim  = 8
    name = "STO-2G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.134055  0.865945
      2   Cl   -0.134055  5.894660  11.239395

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_hclscfsto2gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.11 0.11
  NAO:                        0.00 0.00
  calc:                       0.03 0.03
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.00
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.08 0.08
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:35 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfsto2gc2v.qci0000644001335200001440000000423310250460734023476 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
STO-2G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clkspbe.in0000644001335200001440000000140510250460737021756 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "PBE" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfsto3gc2v.in0000644001335200001440000000263510250460734023335 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.626330593200 ]
    Cl     [     0.000000000000     0.000000000000    -0.626330593200 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfsto3gc2v.out0000644001335200001440000001560710250460734023541 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n88
  Start Time: Sun Jan  9 18:47:35 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.70692
      Minimum orthogonalization residual = 0.34449
      docc = [ 5 0 2 2 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):             6     0     2     2
  Maximum orthogonalization residual = 1.70692
  Minimum orthogonalization residual = 0.34449
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    7.1815214925

                      2662 integrals
      iter     1 energy = -455.0232590066 delta = 8.54197e-01
                      2645 integrals
      iter     2 energy = -455.1281983259 delta = 1.16645e-01
                      2662 integrals
      iter     3 energy = -455.1328904425 delta = 2.63318e-02
                      2661 integrals
      iter     4 energy = -455.1329545112 delta = 3.03869e-03
                      2662 integrals
      iter     5 energy = -455.1329555818 delta = 1.87396e-04
                      2662 integrals
      iter     6 energy = -455.1329555821 delta = 6.71550e-06

      HOMO is     2  B2 =  -0.424948
      LUMO is     6  A1 =   0.419837

      total scf energy = -455.1329555821

  docc = [ 5 0 2 2 ]
  nbasis = 10

  Molecular formula HCl

  MPQC options:
    matrixkit     = 
    filename      = basis2_hclscfsto3gc2v
    restart_file  = basis2_hclscfsto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15938 bytes
  integral cache = 31983182 bytes
  nuclear repulsion energy =    7.1815214925

                  2662 integrals
  iter     1 energy = -455.1329555821 delta = 8.62219e-01
                  2662 integrals
  iter     2 energy = -455.1329555821 delta = 3.13036e-09

  HOMO is     2  B1 =  -0.424948
  LUMO is     6  A1 =   0.419837

  total scf energy = -455.1329555821

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0559545801
       2  Cl   0.0000000000   0.0000000000   0.0559545801
Value of the MolecularEnergy: -455.1329555821


  Gradient of the MolecularEnergy:
      1   -0.0559545801

  Function Parameters:
    value_accuracy    = 3.880906e-10 (1.000000e-08) (computed)
    gradient_accuracy = 3.880906e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HCl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.6263305932]
         2    Cl [    0.0000000000     0.0000000000    -0.6263305932]
      }
    )
    Atomic Masses:
        1.00783   34.96885

    Bonds:
      STRE       s1     1.25266    1    2         H-Cl

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 10
    nshell = 4
    nprim  = 12
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.194145  0.805855
      2   Cl   -0.194145  5.907143  11.287003

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_hclscfsto3gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.11 0.12
  NAO:                        0.00 0.00
  calc:                       0.02 0.03
    compute gradient:         0.01 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00
  input:                      0.08 0.08
    vector:                   0.03 0.02
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:35 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfsto3gc2v.qci0000644001335200001440000000423310250460734023477 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
STO-3G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfsto3gsc2v.in0000644001335200001440000000263610250460734023521 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.626330593200 ]
    Cl     [     0.000000000000     0.000000000000    -0.626330593200 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfsto3gsc2v.out0000644001335200001440000001734210250460734023722 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n88
  Start Time: Sun Jan  9 18:47:35 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-3gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.70692
      Minimum orthogonalization residual = 0.34449
      docc = [ 5 0 2 2 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    7.1815214925

                      2662 integrals
      iter     1 energy = -455.0232590066 delta = 8.54197e-01
                      2645 integrals
      iter     2 energy = -455.1281983259 delta = 1.16645e-01
                      2662 integrals
      iter     3 energy = -455.1328904425 delta = 2.63318e-02
                      2661 integrals
      iter     4 energy = -455.1329545112 delta = 3.03869e-03
                      2662 integrals
      iter     5 energy = -455.1329555818 delta = 1.87396e-04
                      2662 integrals
      iter     6 energy = -455.1329555821 delta = 6.71550e-06

      HOMO is     2  B2 =  -0.424948
      LUMO is     6  A1 =   0.419837

      total scf energy = -455.1329555821

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):             8     1     3     3
        Maximum orthogonalization residual = 1.79393
        Minimum orthogonalization residual = 0.244563
        The number of electrons in the projected density = 18

  docc = [ 5 0 2 2 ]
  nbasis = 15

  Molecular formula HCl

  MPQC options:
    matrixkit     = 
    filename      = basis2_hclscfsto3gsc2v
    restart_file  = basis2_hclscfsto3gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 107367 bytes
  integral cache = 31890713 bytes
  nuclear repulsion energy =    7.1815214925

                  9067 integrals
  iter     1 energy = -455.1329555821 delta = 5.83725e-01
                 11212 integrals
  iter     2 energy = -455.1556792475 delta = 1.87162e-02
                 10917 integrals
  iter     3 energy = -455.1568294974 delta = 7.15904e-03
                 11237 integrals
  iter     4 energy = -455.1568920763 delta = 9.51477e-04
                 10922 integrals
  iter     5 energy = -455.1568930149 delta = 1.96938e-04
                 11237 integrals
  iter     6 energy = -455.1568930196 delta = 1.25153e-05
                 10922 integrals
  iter     7 energy = -455.1568930197 delta = 1.60228e-06
                 11237 integrals
  iter     8 energy = -455.1568930197 delta = 6.65501e-07
                 11237 integrals
  iter     9 energy = -455.1568930197 delta = 1.08982e-08

  HOMO is     2  B1 =  -0.415493
  LUMO is     6  A1 =   0.393822

  total scf energy = -455.1568930197

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0314087787
       2  Cl   0.0000000000   0.0000000000   0.0314087787
Value of the MolecularEnergy: -455.1568930197


  Gradient of the MolecularEnergy:
      1   -0.0314087787

  Function Parameters:
    value_accuracy    = 2.011845e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.011845e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HCl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.6263305932]
         2    Cl [    0.0000000000     0.0000000000    -0.6263305932]
      }
    )
    Atomic Masses:
        1.00783   34.96885

    Bonds:
      STRE       s1     1.25266    1    2         H-Cl

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 15
    nshell = 5
    nprim  = 13
    name = "STO-3G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    H    0.191362  0.808638
      2   Cl   -0.191362  5.894027  11.282091  0.015243

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_hclscfsto3gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.17 0.17
  NAO:                        0.01 0.01
  calc:                       0.08 0.08
    compute gradient:         0.03 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.02 0.02
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.05 0.05
      density:                0.01 0.00
      evals:                  0.02 0.00
      extrap:                 0.00 0.01
      fock:                   0.02 0.03
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.08 0.08
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:47:36 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfsto3gsc2v.qci0000644001335200001440000000423410250460734023663 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
STO-3G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfsto6gc2v.in0000644001335200001440000000263510250460734023340 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.626330593200 ]
    Cl     [     0.000000000000     0.000000000000    -0.626330593200 ]
  }
)
% basis set specification
basis: (
  name = "STO-6G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfsto6gc2v.out0000644001335200001440000001667410250460734023551 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n88
  Start Time: Sun Jan  9 18:47:36 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-6g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.70692
      Minimum orthogonalization residual = 0.34449
      docc = [ 5 0 2 2 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    7.1815214925

                      2662 integrals
      iter     1 energy = -455.0232590066 delta = 8.54197e-01
                      2645 integrals
      iter     2 energy = -455.1281983259 delta = 1.16645e-01
                      2662 integrals
      iter     3 energy = -455.1328904425 delta = 2.63318e-02
                      2661 integrals
      iter     4 energy = -455.1329545112 delta = 3.03869e-03
                      2662 integrals
      iter     5 energy = -455.1329555818 delta = 1.87396e-04
                      2662 integrals
      iter     6 energy = -455.1329555821 delta = 6.71550e-06

      HOMO is     2  B2 =  -0.424948
      LUMO is     6  A1 =   0.419837

      total scf energy = -455.1329555821

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):             6     0     2     2
        Maximum orthogonalization residual = 1.70822
        Minimum orthogonalization residual = 0.344768
        The number of electrons in the projected density = 17.9938

  docc = [ 5 0 2 2 ]
  nbasis = 10

  Molecular formula HCl

  MPQC options:
    matrixkit     = 
    filename      = basis2_hclscfsto6gc2v
    restart_file  = basis2_hclscfsto6gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 40130 bytes
  integral cache = 31958990 bytes
  nuclear repulsion energy =    7.1815214925

                  2662 integrals
  iter     1 energy = -458.5437671426 delta = 8.61198e-01
                  2662 integrals
  iter     2 energy = -458.5438466382 delta = 1.86011e-03
                  2645 integrals
  iter     3 energy = -458.5438481953 delta = 3.49269e-04
                  2662 integrals
  iter     4 energy = -458.5438480449 delta = 8.14417e-05
                  2662 integrals
  iter     5 energy = -458.5438480451 delta = 4.50396e-06
                  2662 integrals
  iter     6 energy = -458.5438480451 delta = 1.71202e-08

  HOMO is     2  B1 =  -0.429127
  LUMO is     6  A1 =   0.414362

  total scf energy = -458.5438480451

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0528456780
       2  Cl   0.0000000000   0.0000000000   0.0528456780
Value of the MolecularEnergy: -458.5438480451


  Gradient of the MolecularEnergy:
      1   -0.0528456780

  Function Parameters:
    value_accuracy    = 1.732340e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.732340e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HCl
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.6263305932]
         2    Cl [    0.0000000000     0.0000000000    -0.6263305932]
      }
    )
    Atomic Masses:
        1.00783   34.96885

    Bonds:
      STRE       s1     1.25266    1    2         H-Cl

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 10
    nshell = 4
    nprim  = 24
    name = "STO-6G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.192789  0.807211
      2   Cl   -0.192789  5.904617  11.288172

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_hclscfsto6gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.42 0.42
  NAO:                        0.00 0.00
  calc:                       0.33 0.32
    compute gradient:         0.15 0.16
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.14 0.15
        contribution:         0.04 0.05
          start thread:       0.04 0.04
          stop thread:        0.00 0.00
        setup:                0.10 0.10
    vector:                   0.17 0.17
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.14 0.14
        accum:                0.00 0.00
        ao_gmat:              0.14 0.13
          start thread:       0.14 0.13
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.09 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:36 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_hclscfsto6gc2v.qci0000644001335200001440000000423310250460734023502 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
STO-6G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scf321gd2h.in0000644001335200001440000000274410250460734023025 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Mg     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.630000000000 ]
     H     [     0.000000000000     0.000000000000    -1.630000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scf321gd2h.out0000644001335200001440000002034010250460734023216 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n119
  Start Time: Sun Jan  9 18:48:03 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     0     0     0     3     2     2
      Maximum orthogonalization residual = 1.70766
      Minimum orthogonalization residual = 0.337786
      docc = [ 3 0 0 0 0 2 1 1 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =    7.9538911660

                      2795 integrals
      iter     1 energy = -197.9007796220 delta = 6.05043e-01
                      2777 integrals
      iter     2 energy = -198.2085991124 delta = 1.57483e-01
                      2797 integrals
      iter     3 energy = -198.2133177411 delta = 1.53374e-02
                      2793 integrals
      iter     4 energy = -198.2134185777 delta = 2.73008e-03
                      2797 integrals
      iter     5 energy = -198.2134202110 delta = 3.34078e-04
                      2789 integrals
      iter     6 energy = -198.2134202460 delta = 5.68044e-05
                      2797 integrals
      iter     7 energy = -198.2134202425 delta = 6.96114e-06

      HOMO is     2 B1u =  -0.252279
      LUMO is     4  Ag =   0.459164

      total scf energy = -198.2134202425

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):             6     0     0     0     0     5     3     3
        Maximum orthogonalization residual = 2.92991
        Minimum orthogonalization residual = 0.0823281
        The number of electrons in the projected density = 13.9254

  docc = [ 3 0 0 0 0 2 1 1 ]
  nbasis = 17

  Molecular formula H2Mg

  MPQC options:
    matrixkit     = 
    filename      = basis2_mgh2scf321gd2h
    restart_file  = basis2_mgh2scf321gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 20532 bytes
  integral cache = 31977020 bytes
  nuclear repulsion energy =    7.9538911660

                 10997 integrals
  iter     1 energy = -199.4282683877 delta = 3.79734e-01
                 11130 integrals
  iter     2 energy = -199.5722649200 delta = 5.54097e-02
                 11014 integrals
  iter     3 energy = -199.5774563118 delta = 1.46437e-02
                 11158 integrals
  iter     4 energy = -199.5776146310 delta = 2.75753e-03
                 11019 integrals
  iter     5 energy = -199.5776179231 delta = 4.76038e-04
                 11269 integrals
  iter     6 energy = -199.5776179954 delta = 2.73788e-05
                 11284 integrals
  iter     7 energy = -199.5776179957 delta = 1.30443e-06
                 11284 integrals
  iter     8 energy = -199.5776179957 delta = 1.05512e-07
                 10974 integrals
  iter     9 energy = -199.5776179957 delta = 1.87965e-08

  HOMO is     2 B1u =  -0.376184
  LUMO is     2 B3u =   0.051687

  total scf energy = -199.5776179957

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Mg   0.0000000000   0.0000000000   0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0218156839
       3   H   0.0000000000   0.0000000000   0.0218156839
Value of the MolecularEnergy: -199.5776179957


  Gradient of the MolecularEnergy:
      1   -0.0308520360

  Function Parameters:
    value_accuracy    = 1.866275e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.866275e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Mg
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Mg [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6300000000]
         3     H [    0.0000000000     0.0000000000    -1.6300000000]
      }
    )
    Atomic Masses:
       23.98504    1.00783    1.00783

    Bonds:
      STRE       s1     1.63000    1    2         Mg-H
      STRE       s2     1.63000    1    3         Mg-H
    Bends:
      LINIP      b1     0.00000    2    1    3      H-Mg-H
      LINOP      b2     0.00000    2    1    3      H-Mg-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 17
    nshell = 8
    nprim  = 15
    name = "3-21G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Mg    1.299092  4.646619  6.054289
      2    H   -0.649546  1.649546
      3    H   -0.649546  1.649546

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 3 0 0 0 0 2 1 1 ]

  The following keywords in "basis2_mgh2scf321gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.23 0.23
  NAO:                        0.01 0.01
  calc:                       0.10 0.10
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.02 0.01
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.08 0.07
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.07 0.06
        accum:                0.00 0.00
        ao_gmat:              0.02 0.01
          start thread:       0.02 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.03 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.12 0.12
    vector:                   0.05 0.04
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.04 0.03
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.03 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sun Jan  9 18:48:03 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scf321gd2h.qci0000644001335200001440000000416710250460734023174 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
3-21G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scf321gsd2h.in0000644001335200001440000000274510250460734023211 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Mg     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.630000000000 ]
     H     [     0.000000000000     0.000000000000    -1.630000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scf321gsd2h.out0000644001335200001440000002037010250460734023404 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n88
  Start Time: Sun Jan  9 18:47:37 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     0     0     0     3     2     2
      Maximum orthogonalization residual = 1.70766
      Minimum orthogonalization residual = 0.337786
      docc = [ 3 0 0 0 0 2 1 1 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =    7.9538911660

                      2795 integrals
      iter     1 energy = -197.9007796220 delta = 6.05043e-01
                      2777 integrals
      iter     2 energy = -198.2085991124 delta = 1.57483e-01
                      2797 integrals
      iter     3 energy = -198.2133177411 delta = 1.53374e-02
                      2793 integrals
      iter     4 energy = -198.2134185777 delta = 2.73008e-03
                      2797 integrals
      iter     5 energy = -198.2134202110 delta = 3.34078e-04
                      2789 integrals
      iter     6 energy = -198.2134202460 delta = 5.68044e-05
                      2797 integrals
      iter     7 energy = -198.2134202425 delta = 6.96114e-06

      HOMO is     2 B1u =  -0.252279
      LUMO is     4  Ag =   0.459164

      total scf energy = -198.2134202425

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):             9     1     1     1     0     5     3     3
        Maximum orthogonalization residual = 4.3087
        Minimum orthogonalization residual = 0.0488262
        The number of electrons in the projected density = 13.9397

  docc = [ 3 0 0 0 0 2 1 1 ]
  nbasis = 23

  Molecular formula H2Mg

  MPQC options:
    matrixkit     = 
    filename      = basis2_mgh2scf321gsd2h
    restart_file  = basis2_mgh2scf321gsd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 112301 bytes
  integral cache = 31883283 bytes
  nuclear repulsion energy =    7.9538911660

                 38033 integrals
  iter     1 energy = -199.4203701485 delta = 2.93117e-01
                 38695 integrals
  iter     2 energy = -199.5936542234 delta = 7.31407e-02
                 38577 integrals
  iter     3 energy = -199.5996741883 delta = 1.33245e-02
                 38780 integrals
  iter     4 energy = -199.5998507621 delta = 2.19095e-03
                 38553 integrals
  iter     5 energy = -199.5998563298 delta = 4.44416e-04
                 39011 integrals
  iter     6 energy = -199.5998563983 delta = 3.16000e-05
                 38313 integrals
  iter     7 energy = -199.5998563996 delta = 3.32310e-06
                 39022 integrals
  iter     8 energy = -199.5998563991 delta = 4.69466e-07
                 38324 integrals
  iter     9 energy = -199.5998563991 delta = 6.74246e-08

  HOMO is     2 B1u =  -0.373849
  LUMO is     2 B2u =   0.052835

  total scf energy = -199.5998563991

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Mg   0.0000000000   0.0000000000   0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0211500084
       3   H   0.0000000000   0.0000000000   0.0211500084
Value of the MolecularEnergy: -199.5998563991


  Gradient of the MolecularEnergy:
      1   -0.0299106288

  Function Parameters:
    value_accuracy    = 6.070213e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.070213e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Mg
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Mg [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6300000000]
         3     H [    0.0000000000     0.0000000000    -1.6300000000]
      }
    )
    Atomic Masses:
       23.98504    1.00783    1.00783

    Bonds:
      STRE       s1     1.63000    1    2         Mg-H
      STRE       s2     1.63000    1    3         Mg-H
    Bends:
      LINIP      b1     0.00000    2    1    3      H-Mg-H
      LINOP      b2     0.00000    2    1    3      H-Mg-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 23
    nshell = 9
    nprim  = 16
    name = "3-21G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Mg    1.294554  4.643816  6.056146  0.005484
      2    H   -0.647277  1.647277
      3    H   -0.647277  1.647277

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 3 0 0 0 0 2 1 1 ]

  The following keywords in "basis2_mgh2scf321gsd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.28 0.28
  NAO:                        0.02 0.02
  calc:                       0.14 0.15
    compute gradient:         0.03 0.03
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.01
      two electron gradient:  0.02 0.02
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.11 0.11
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.09 0.08
        accum:                0.00 0.00
        ao_gmat:              0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.02 0.03
        sum:                  0.00 0.00
        symm:                 0.03 0.03
  input:                      0.12 0.12
    vector:                   0.05 0.04
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.04 0.03
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.03 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sun Jan  9 18:47:37 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scf321gsd2h.qci0000644001335200001440000000417010250460734023351 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
3-21G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scf321ppgd2h.in0000644001335200001440000000274610250460734023367 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Mg     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.630000000000 ]
     H     [     0.000000000000     0.000000000000    -1.630000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21++G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scf321ppgd2h.out0000644001335200001440000002035210250460734023561 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n119
  Start Time: Sun Jan  9 18:48:03 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21PPg.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     0     0     0     3     2     2
      Maximum orthogonalization residual = 1.70766
      Minimum orthogonalization residual = 0.337786
      docc = [ 3 0 0 0 0 2 1 1 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =    7.9538911660

                      2795 integrals
      iter     1 energy = -197.9007796220 delta = 6.05043e-01
                      2777 integrals
      iter     2 energy = -198.2085991124 delta = 1.57483e-01
                      2797 integrals
      iter     3 energy = -198.2133177411 delta = 1.53374e-02
                      2793 integrals
      iter     4 energy = -198.2134185777 delta = 2.73008e-03
                      2797 integrals
      iter     5 energy = -198.2134202110 delta = 3.34078e-04
                      2789 integrals
      iter     6 energy = -198.2134202460 delta = 5.68044e-05
                      2797 integrals
      iter     7 energy = -198.2134202425 delta = 6.96114e-06

      HOMO is     2 B1u =  -0.252279
      LUMO is     4  Ag =   0.459164

      total scf energy = -198.2134202425

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):             8     0     0     0     0     7     4     4
        Maximum orthogonalization residual = 4.56119
        Minimum orthogonalization residual = 0.00696147
        The number of electrons in the projected density = 13.93

  docc = [ 3 0 0 0 0 2 1 1 ]
  nbasis = 23

  Molecular formula H2Mg

  MPQC options:
    matrixkit     = 
    filename      = basis2_mgh2scf321ppgd2h
    restart_file  = basis2_mgh2scf321ppgd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 26130 bytes
  integral cache = 31969454 bytes
  nuclear repulsion energy =    7.9538911660

                 31851 integrals
  iter     1 energy = -199.4287977302 delta = 2.88494e-01
                 31891 integrals
  iter     2 energy = -199.5756797151 delta = 5.89465e-02
                 31844 integrals
  iter     3 energy = -199.5811068467 delta = 1.32050e-02
                 32011 integrals
  iter     4 energy = -199.5812805401 delta = 1.93688e-03
                 31853 integrals
  iter     5 energy = -199.5812890720 delta = 5.11215e-04
                 32110 integrals
  iter     6 energy = -199.5812892919 delta = 1.28027e-04
                 32116 integrals
  iter     7 energy = -199.5812892931 delta = 1.27845e-05
                 32117 integrals
  iter     8 energy = -199.5812892931 delta = 4.86195e-07
                 32117 integrals
  iter     9 energy = -199.5812892931 delta = 4.09637e-08

  HOMO is     2 B1u =  -0.376863
  LUMO is     2 B3u =   0.022230

  total scf energy = -199.5812892931

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Mg   0.0000000000   0.0000000000   0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0216151534
       3   H   0.0000000000   0.0000000000   0.0216151534
Value of the MolecularEnergy: -199.5812892931


  Gradient of the MolecularEnergy:
      1   -0.0305684430

  Function Parameters:
    value_accuracy    = 5.230589e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.230589e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Mg
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Mg [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6300000000]
         3     H [    0.0000000000     0.0000000000    -1.6300000000]
      }
    )
    Atomic Masses:
       23.98504    1.00783    1.00783

    Bonds:
      STRE       s1     1.63000    1    2         Mg-H
      STRE       s2     1.63000    1    3         Mg-H
    Bends:
      LINIP      b1     0.00000    2    1    3      H-Mg-H
      LINOP      b2     0.00000    2    1    3      H-Mg-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 23
    nshell = 11
    nprim  = 18
    name = "3-21++G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Mg    1.421988  4.538098  6.039914
      2    H   -0.710994  1.710994
      3    H   -0.710994  1.710994

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 3 0 0 0 0 2 1 1 ]

  The following keywords in "basis2_mgh2scf321ppgd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.26 0.28
  NAO:                        0.01 0.02
  calc:                       0.15 0.15
    compute gradient:         0.04 0.04
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.03 0.03
        contribution:         0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.11 0.11
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.02 0.01
      fock:                   0.08 0.09
        accum:                0.00 0.00
        ao_gmat:              0.01 0.03
          start thread:       0.01 0.03
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.06 0.03
        sum:                  0.00 0.00
        symm:                 0.00 0.03
  input:                      0.10 0.12
    vector:                   0.04 0.04
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.03 0.03
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sun Jan  9 18:48:04 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scf321ppgd2h.qci0000644001335200001440000000417110250460734023527 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
3-21++G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scf321ppgsd2h.in0000644001335200001440000000274710250460734023553 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Mg     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.630000000000 ]
     H     [     0.000000000000     0.000000000000    -1.630000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21++G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scf321ppgsd2h.out0000644001335200001440000002053710250460734023751 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n88
  Start Time: Sun Jan  9 18:47:37 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21PPgS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     0     0     0     3     2     2
      Maximum orthogonalization residual = 1.70766
      Minimum orthogonalization residual = 0.337786
      docc = [ 3 0 0 0 0 2 1 1 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =    7.9538911660

                      2795 integrals
      iter     1 energy = -197.9007796220 delta = 6.05043e-01
                      2777 integrals
      iter     2 energy = -198.2085991124 delta = 1.57483e-01
                      2797 integrals
      iter     3 energy = -198.2133177411 delta = 1.53374e-02
                      2793 integrals
      iter     4 energy = -198.2134185777 delta = 2.73008e-03
                      2797 integrals
      iter     5 energy = -198.2134202110 delta = 3.34078e-04
                      2789 integrals
      iter     6 energy = -198.2134202460 delta = 5.68044e-05
                      2797 integrals
      iter     7 energy = -198.2134202425 delta = 6.96114e-06

      HOMO is     2 B1u =  -0.252279
      LUMO is     4  Ag =   0.459164

      total scf energy = -198.2134202425

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):            11     1     1     1     0     7     4     4
        Maximum orthogonalization residual = 5.92283
        Minimum orthogonalization residual = 0.00696147
        The number of electrons in the projected density = 13.944

  docc = [ 3 0 0 0 0 2 1 1 ]
  nbasis = 29

  Molecular formula H2Mg

  MPQC options:
    matrixkit     = 
    filename      = basis2_mgh2scf321ppgsd2h
    restart_file  = basis2_mgh2scf321ppgsd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 118238 bytes
  integral cache = 31874802 bytes
  nuclear repulsion energy =    7.9538911660

                 84421 integrals
  iter     1 energy = -199.4234040173 delta = 2.37731e-01
                 84511 integrals
  iter     2 energy = -199.5985394138 delta = 6.56376e-02
                 84423 integrals
  iter     3 energy = -199.6048949020 delta = 1.22113e-02
                 84743 integrals
  iter     4 energy = -199.6051199047 delta = 2.02460e-03
                 84424 integrals
  iter     5 energy = -199.6051277727 delta = 3.62524e-04
                 84881 integrals
  iter     6 energy = -199.6051279576 delta = 7.17074e-05
                 84313 integrals
  iter     7 energy = -199.6051279614 delta = 1.53607e-05
                 84893 integrals
  iter     8 energy = -199.6051279614 delta = 7.54053e-07
                 84331 integrals
  iter     9 energy = -199.6051279614 delta = 1.34660e-07
                 84893 integrals
  iter    10 energy = -199.6051279614 delta = 1.24352e-08

  HOMO is     2 B1u =  -0.374780
  LUMO is     2 B3u =   0.022608

  total scf energy = -199.6051279614

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Mg   0.0000000000   0.0000000000   0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0207754321
       3   H   0.0000000000   0.0000000000   0.0207754321
Value of the MolecularEnergy: -199.6051279614


  Gradient of the MolecularEnergy:
      1   -0.0293808979

  Function Parameters:
    value_accuracy    = 1.020233e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.020233e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Mg
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Mg [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6300000000]
         3     H [    0.0000000000     0.0000000000    -1.6300000000]
      }
    )
    Atomic Masses:
       23.98504    1.00783    1.00783

    Bonds:
      STRE       s1     1.63000    1    2         Mg-H
      STRE       s2     1.63000    1    3         Mg-H
    Bends:
      LINIP      b1     0.00000    2    1    3      H-Mg-H
      LINOP      b2     0.00000    2    1    3      H-Mg-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 29
    nshell = 12
    nprim  = 19
    name = "3-21++G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Mg    1.423654  4.530609  6.041542  0.004195
      2    H   -0.711827  1.711827
      3    H   -0.711827  1.711827

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 3 0 0 0 0 2 1 1 ]

  The following keywords in "basis2_mgh2scf321ppgsd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.37 0.37
  NAO:                        0.02 0.02
  calc:                       0.23 0.23
    compute gradient:         0.06 0.06
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.04 0.04
        contribution:         0.03 0.02
          start thread:       0.03 0.02
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.17 0.17
      density:                0.01 0.00
      evals:                  0.02 0.01
      extrap:                 0.03 0.01
      fock:                   0.11 0.14
        accum:                0.00 0.00
        ao_gmat:              0.02 0.05
          start thread:       0.02 0.05
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.03 0.04
        sum:                  0.00 0.00
        symm:                 0.05 0.04
  input:                      0.12 0.12
    vector:                   0.05 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.03 0.03
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01

  End Time: Sun Jan  9 18:47:38 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scf321ppgsd2h.qci0000644001335200001440000000417210250460734023713 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
3-21++G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scf6311gd2h.in0000644001335200001440000000274510250460734023113 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Mg     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.630000000000 ]
     H     [     0.000000000000     0.000000000000    -1.630000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scf6311gd2h.out0000644001335200001440000002034610250460734023311 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n119
  Start Time: Sun Jan  9 18:48:04 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     0     0     0     3     2     2
      Maximum orthogonalization residual = 1.70766
      Minimum orthogonalization residual = 0.337786
      docc = [ 3 0 0 0 0 2 1 1 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =    7.9538911660

                      2795 integrals
      iter     1 energy = -197.9007796220 delta = 6.05043e-01
                      2777 integrals
      iter     2 energy = -198.2085991124 delta = 1.57483e-01
                      2797 integrals
      iter     3 energy = -198.2133177411 delta = 1.53374e-02
                      2793 integrals
      iter     4 energy = -198.2134185777 delta = 2.73008e-03
                      2797 integrals
      iter     5 energy = -198.2134202110 delta = 3.34078e-04
                      2789 integrals
      iter     6 energy = -198.2134202460 delta = 5.68044e-05
                      2797 integrals
      iter     7 energy = -198.2134202425 delta = 6.96114e-06

      HOMO is     2 B1u =  -0.252279
      LUMO is     4  Ag =   0.459164

      total scf energy = -198.2134202425

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):             9     0     0     0     0     8     5     5
        Maximum orthogonalization residual = 4.05517
        Minimum orthogonalization residual = 0.0177853
        The number of electrons in the projected density = 13.9661

  docc = [ 3 0 0 0 0 2 1 1 ]
  nbasis = 27

  Molecular formula H2Mg

  MPQC options:
    matrixkit     = 
    filename      = basis2_mgh2scf6311gd2h
    restart_file  = basis2_mgh2scf6311gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 62433 bytes
  integral cache = 31931519 bytes
  nuclear repulsion energy =    7.9538911660

                 51296 integrals
  iter     1 energy = -200.4502696981 delta = 1.57480e-01
                 53780 integrals
  iter     2 energy = -200.7134014158 delta = 3.91914e-02
                 52622 integrals
  iter     3 energy = -200.7195712606 delta = 9.31792e-03
                 54519 integrals
  iter     4 energy = -200.7198848533 delta = 2.10704e-03
                 52705 integrals
  iter     5 energy = -200.7199121594 delta = 7.97327e-04
                 54666 integrals
  iter     6 energy = -200.7199129499 delta = 1.64055e-04
                 54718 integrals
  iter     7 energy = -200.7199129551 delta = 1.34125e-05
                 51655 integrals
  iter     8 energy = -200.7199129553 delta = 1.50074e-06
                 54949 integrals
  iter     9 energy = -200.7199129552 delta = 1.01796e-07

  HOMO is     2 B1u =  -0.377803
  LUMO is     2 B2u =   0.040851

  total scf energy = -200.7199129552

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Mg   0.0000000000   0.0000000000  -0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0178481438
       3   H   0.0000000000   0.0000000000   0.0178481438
Value of the MolecularEnergy: -200.7199129552


  Gradient of the MolecularEnergy:
      1   -0.0252410871

  Function Parameters:
    value_accuracy    = 6.193023e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.193023e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Mg
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Mg [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6300000000]
         3     H [    0.0000000000     0.0000000000    -1.6300000000]
      }
    )
    Atomic Masses:
       23.98504    1.00783    1.00783

    Bonds:
      STRE       s1     1.63000    1    2         Mg-H
      STRE       s2     1.63000    1    3         Mg-H
    Bends:
      LINIP      b1     0.00000    2    1    3      H-Mg-H
      LINOP      b2     0.00000    2    1    3      H-Mg-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 27
    nshell = 17
    nprim  = 32
    name = "6-311G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Mg    1.405813  4.542551  6.051637
      2    H   -0.702906  1.702906
      3    H   -0.702906  1.702906

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 3 0 0 0 0 2 1 1 ]

  The following keywords in "basis2_mgh2scf6311gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.47 0.47
  NAO:                        0.03 0.03
  calc:                       0.31 0.31
    compute gradient:         0.09 0.09
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.07 0.07
        contribution:         0.05 0.05
          start thread:       0.05 0.05
          stop thread:        0.00 0.00
        setup:                0.02 0.02
    vector:                   0.22 0.22
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.01
      fock:                   0.20 0.19
        accum:                0.00 0.00
        ao_gmat:              0.12 0.12
          start thread:       0.12 0.12
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.05 0.03
        sum:                  0.00 0.00
        symm:                 0.03 0.04
  input:                      0.13 0.13
    vector:                   0.04 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.04 0.03
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01

  End Time: Sun Jan  9 18:48:04 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scf6311gd2h.qci0000644001335200001440000000417010250460734023253 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-311G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scf6311gsd2h.in0000644001335200001440000000274610250460734023277 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Mg     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.630000000000 ]
     H     [     0.000000000000     0.000000000000    -1.630000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scf6311gsd2h.out0000644001335200001440000002053210250460734023471 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n88
  Start Time: Sun Jan  9 18:47:38 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     0     0     0     3     2     2
      Maximum orthogonalization residual = 1.70766
      Minimum orthogonalization residual = 0.337786
      docc = [ 3 0 0 0 0 2 1 1 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =    7.9538911660

                      2795 integrals
      iter     1 energy = -197.9007796220 delta = 6.05043e-01
                      2777 integrals
      iter     2 energy = -198.2085991124 delta = 1.57483e-01
                      2797 integrals
      iter     3 energy = -198.2133177411 delta = 1.53374e-02
                      2793 integrals
      iter     4 energy = -198.2134185777 delta = 2.73008e-03
                      2797 integrals
      iter     5 energy = -198.2134202110 delta = 3.34078e-04
                      2789 integrals
      iter     6 energy = -198.2134202460 delta = 5.68044e-05
                      2797 integrals
      iter     7 energy = -198.2134202425 delta = 6.96114e-06

      HOMO is     2 B1u =  -0.252279
      LUMO is     4  Ag =   0.459164

      total scf energy = -198.2134202425

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):            11     1     1     1     0     8     5     5
        Maximum orthogonalization residual = 4.05517
        Minimum orthogonalization residual = 0.0177853
        The number of electrons in the projected density = 13.9667

  docc = [ 3 0 0 0 0 2 1 1 ]
  nbasis = 32

  Molecular formula H2Mg

  MPQC options:
    matrixkit     = 
    filename      = basis2_mgh2scf6311gsd2h
    restart_file  = basis2_mgh2scf6311gsd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 141835 bytes
  integral cache = 31849717 bytes
  nuclear repulsion energy =    7.9538911660

                104723 integrals
  iter     1 energy = -200.4558528973 delta = 1.33247e-01
                111509 integrals
  iter     2 energy = -200.7191637437 delta = 3.34081e-02
                108794 integrals
  iter     3 energy = -200.7256875234 delta = 7.98148e-03
                113360 integrals
  iter     4 energy = -200.7260403855 delta = 1.84366e-03
                109389 integrals
  iter     5 energy = -200.7260741734 delta = 7.20805e-04
                113771 integrals
  iter     6 energy = -200.7260754569 delta = 1.58820e-04
                113843 integrals
  iter     7 energy = -200.7260754729 delta = 1.44893e-05
                108003 integrals
  iter     8 energy = -200.7260754734 delta = 1.85200e-06
                114068 integrals
  iter     9 energy = -200.7260754733 delta = 2.67045e-07
                106568 integrals
  iter    10 energy = -200.7260754733 delta = 2.71447e-08

  HOMO is     2 B1u =  -0.375412
  LUMO is     2 B3u =   0.041687

  total scf energy = -200.7260754733

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Mg   0.0000000000   0.0000000000   0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0187729092
       3   H   0.0000000000   0.0000000000   0.0187729092
Value of the MolecularEnergy: -200.7260754733


  Gradient of the MolecularEnergy:
      1   -0.0265489028

  Function Parameters:
    value_accuracy    = 5.715095e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.715095e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Mg
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Mg [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6300000000]
         3     H [    0.0000000000     0.0000000000    -1.6300000000]
      }
    )
    Atomic Masses:
       23.98504    1.00783    1.00783

    Bonds:
      STRE       s1     1.63000    1    2         Mg-H
      STRE       s2     1.63000    1    3         Mg-H
    Bends:
      LINIP      b1     0.00000    2    1    3      H-Mg-H
      LINOP      b2     0.00000    2    1    3      H-Mg-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 32
    nshell = 18
    nprim  = 33
    name = "6-311G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Mg    1.427710  4.516127  6.051182  0.004980
      2    H   -0.713855  1.713855
      3    H   -0.713855  1.713855

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 3 0 0 0 0 2 1 1 ]

  The following keywords in "basis2_mgh2scf6311gsd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.63 0.63
  NAO:                        0.03 0.03
  calc:                       0.46 0.46
    compute gradient:         0.12 0.12
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.10 0.09
        contribution:         0.07 0.07
          start thread:       0.07 0.07
          stop thread:        0.00 0.00
        setup:                0.03 0.02
    vector:                   0.34 0.34
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.31 0.31
        accum:                0.00 0.00
        ao_gmat:              0.20 0.19
          start thread:       0.20 0.19
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.07 0.05
        sum:                  0.00 0.00
        symm:                 0.04 0.06
  input:                      0.14 0.14
    vector:                   0.05 0.04
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.01
      fock:                   0.03 0.03
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sun Jan  9 18:47:38 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scf6311gsd2h.qci0000644001335200001440000000417110250460734023437 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-311G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scf6311gssd2h.in0000644001335200001440000000274710250460734023463 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Mg     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.630000000000 ]
     H     [     0.000000000000     0.000000000000    -1.630000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scf6311gssd2h.out0000644001335200001440000002056410250460734023661 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n119
  Start Time: Sun Jan  9 18:48:05 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311gSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     0     0     0     3     2     2
      Maximum orthogonalization residual = 1.70766
      Minimum orthogonalization residual = 0.337786
      docc = [ 3 0 0 0 0 2 1 1 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =    7.9538911660

                      2795 integrals
      iter     1 energy = -197.9007796220 delta = 6.05043e-01
                      2777 integrals
      iter     2 energy = -198.2085991124 delta = 1.57483e-01
                      2797 integrals
      iter     3 energy = -198.2133177411 delta = 1.53374e-02
                      2793 integrals
      iter     4 energy = -198.2134185777 delta = 2.73008e-03
                      2797 integrals
      iter     5 energy = -198.2134202110 delta = 3.34078e-04
                      2789 integrals
      iter     6 energy = -198.2134202460 delta = 5.68044e-05
                      2797 integrals
      iter     7 energy = -198.2134202425 delta = 6.96114e-06

      HOMO is     2 B1u =  -0.252279
      LUMO is     4  Ag =   0.459164

      total scf energy = -198.2134202425

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):            12     1     2     2     0     9     6     6
        Maximum orthogonalization residual = 4.07074
        Minimum orthogonalization residual = 0.0177271
        The number of electrons in the projected density = 13.9669

  docc = [ 3 0 0 0 0 2 1 1 ]
  nbasis = 38

  Molecular formula H2Mg

  MPQC options:
    matrixkit     = 
    filename      = basis2_mgh2scf6311gssd2h
    restart_file  = basis2_mgh2scf6311gssd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 149506 bytes
  integral cache = 31838638 bytes
  nuclear repulsion energy =    7.9538911660

                164579 integrals
  iter     1 energy = -200.4540392303 delta = 1.12587e-01
                178130 integrals
  iter     2 energy = -200.7205797907 delta = 2.86801e-02
                172449 integrals
  iter     3 energy = -200.7273718131 delta = 6.90694e-03
                184893 integrals
  iter     4 energy = -200.7277497296 delta = 1.60349e-03
                176850 integrals
  iter     5 energy = -200.7277861653 delta = 6.26069e-04
                186884 integrals
  iter     6 energy = -200.7277874472 delta = 1.30479e-04
                188268 integrals
  iter     7 energy = -200.7277874649 delta = 1.29571e-05
                174048 integrals
  iter     8 energy = -200.7277874652 delta = 1.58079e-06
                188879 integrals
  iter     9 energy = -200.7277874653 delta = 2.26892e-07
                167936 integrals
  iter    10 energy = -200.7277874653 delta = 2.27681e-08

  HOMO is     2 B1u =  -0.375103
  LUMO is     2 B2u =   0.041677

  total scf energy = -200.7277874653

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Mg   0.0000000000   0.0000000000  -0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0178782536
       3   H   0.0000000000   0.0000000000   0.0178782536
Value of the MolecularEnergy: -200.7277874653


  Gradient of the MolecularEnergy:
      1   -0.0252836686

  Function Parameters:
    value_accuracy    = 4.781607e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.781607e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Mg
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Mg [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6300000000]
         3     H [    0.0000000000     0.0000000000    -1.6300000000]
      }
    )
    Atomic Masses:
       23.98504    1.00783    1.00783

    Bonds:
      STRE       s1     1.63000    1    2         Mg-H
      STRE       s2     1.63000    1    3         Mg-H
    Bends:
      LINIP      b1     0.00000    2    1    3      H-Mg-H
      LINOP      b2     0.00000    2    1    3      H-Mg-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 38
    nshell = 20
    nprim  = 35
    name = "6-311G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Mg    1.435825  4.515247  6.046981  0.001947
      2    H   -0.717912  1.712966  0.004947
      3    H   -0.717912  1.712966  0.004947

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 3 0 0 0 0 2 1 1 ]

  The following keywords in "basis2_mgh2scf6311gssd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.83 0.83
  NAO:                        0.05 0.04
  calc:                       0.64 0.65
    compute gradient:         0.19 0.19
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  0.16 0.16
        contribution:         0.13 0.13
          start thread:       0.13 0.13
          stop thread:        0.00 0.00
        setup:                0.03 0.03
    vector:                   0.45 0.45
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.00 0.01
      fock:                   0.41 0.41
        accum:                0.00 0.00
        ao_gmat:              0.27 0.28
          start thread:       0.27 0.28
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.07 0.05
        sum:                  0.00 0.00
        symm:                 0.07 0.06
  input:                      0.14 0.14
    vector:                   0.05 0.04
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.03 0.03
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.03 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sun Jan  9 18:48:06 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scf6311gssd2h.qci0000644001335200001440000000417210250460734023623 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-311G**
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scf631gd2h.in0000644001335200001440000000274410250460734023031 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Mg     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.630000000000 ]
     H     [     0.000000000000     0.000000000000    -1.630000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scf631gd2h.out0000644001335200001440000002033610250460734023227 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n106
  Start Time: Sun Jan  9 18:48:09 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     0     0     0     3     2     2
      Maximum orthogonalization residual = 1.70766
      Minimum orthogonalization residual = 0.337786
      docc = [ 3 0 0 0 0 2 1 1 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =    7.9538911660

                      2795 integrals
      iter     1 energy = -197.9007796220 delta = 6.05043e-01
                      2777 integrals
      iter     2 energy = -198.2085991124 delta = 1.57483e-01
                      2797 integrals
      iter     3 energy = -198.2133177411 delta = 1.53374e-02
                      2793 integrals
      iter     4 energy = -198.2134185777 delta = 2.73008e-03
                      2797 integrals
      iter     5 energy = -198.2134202110 delta = 3.34078e-04
                      2789 integrals
      iter     6 energy = -198.2134202460 delta = 5.68044e-05
                      2797 integrals
      iter     7 energy = -198.2134202425 delta = 6.96114e-06

      HOMO is     2 B1u =  -0.252279
      LUMO is     4  Ag =   0.459164

      total scf energy = -198.2134202425

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):             6     0     0     0     0     5     3     3
        Maximum orthogonalization residual = 2.97268
        Minimum orthogonalization residual = 0.070667
        The number of electrons in the projected density = 13.922

  docc = [ 3 0 0 0 0 2 1 1 ]
  nbasis = 17

  Molecular formula H2Mg

  MPQC options:
    matrixkit     = 
    filename      = basis2_mgh2scf631gd2h
    restart_file  = basis2_mgh2scf631gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 40188 bytes
  integral cache = 31957364 bytes
  nuclear repulsion energy =    7.9538911660

                 11091 integrals
  iter     1 energy = -200.5513437775 delta = 3.89616e-01
                 11158 integrals
  iter     2 energy = -200.7004220869 delta = 6.05784e-02
                 11115 integrals
  iter     3 energy = -200.7054022252 delta = 1.65390e-02
                 11233 integrals
  iter     4 energy = -200.7055868452 delta = 3.39018e-03
                 11061 integrals
  iter     5 energy = -200.7055905792 delta = 5.80602e-04
                 11284 integrals
  iter     6 energy = -200.7055908163 delta = 3.15435e-05
                 11285 integrals
  iter     7 energy = -200.7055908163 delta = 1.53291e-06
                 11285 integrals
  iter     8 energy = -200.7055908163 delta = 9.99929e-08
                 11095 integrals
  iter     9 energy = -200.7055908163 delta = 2.07600e-08

  HOMO is     2 B1u =  -0.378155
  LUMO is     2 B2u =   0.048378

  total scf energy = -200.7055908163

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Mg   0.0000000000   0.0000000000   0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0205247055
       3   H   0.0000000000   0.0000000000   0.0205247055
Value of the MolecularEnergy: -200.7055908163


  Gradient of the MolecularEnergy:
      1   -0.0290263169

  Function Parameters:
    value_accuracy    = 9.309459e-10 (1.000000e-08) (computed)
    gradient_accuracy = 9.309459e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Mg
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Mg [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6300000000]
         3     H [    0.0000000000     0.0000000000    -1.6300000000]
      }
    )
    Atomic Masses:
       23.98504    1.00783    1.00783

    Bonds:
      STRE       s1     1.63000    1    2         Mg-H
      STRE       s2     1.63000    1    3         Mg-H
    Bends:
      LINIP      b1     0.00000    2    1    3      H-Mg-H
      LINOP      b2     0.00000    2    1    3      H-Mg-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 17
    nshell = 8
    nprim  = 24
    name = "6-31G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Mg    1.336731  4.615676  6.047592
      2    H   -0.668366  1.668366
      3    H   -0.668366  1.668366

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 3 0 0 0 0 2 1 1 ]

  The following keywords in "basis2_mgh2scf631gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.38 0.38
  NAO:                        0.01 0.01
  calc:                       0.24 0.24
    compute gradient:         0.09 0.09
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.08 0.08
        contribution:         0.03 0.03
          start thread:       0.03 0.03
          stop thread:        0.00 0.00
        setup:                0.05 0.05
    vector:                   0.15 0.15
      density:                0.00 0.00
      evals:                  0.02 0.00
      extrap:                 0.01 0.01
      fock:                   0.11 0.13
        accum:                0.00 0.00
        ao_gmat:              0.08 0.08
          start thread:       0.07 0.08
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.00 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.13 0.13
    vector:                   0.04 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.04 0.03
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.03 0.01

  End Time: Sun Jan  9 18:48:09 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scf631gd2h.qci0000644001335200001440000000416710250460734023200 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scf631gsd2h.in0000644001335200001440000000274510250460734023215 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Mg     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.630000000000 ]
     H     [     0.000000000000     0.000000000000    -1.630000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scf631gsd2h.out0000644001335200001440000002037110250460734023411 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n88
  Start Time: Sun Jan  9 18:47:39 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     0     0     0     3     2     2
      Maximum orthogonalization residual = 1.70766
      Minimum orthogonalization residual = 0.337786
      docc = [ 3 0 0 0 0 2 1 1 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =    7.9538911660

                      2795 integrals
      iter     1 energy = -197.9007796220 delta = 6.05043e-01
                      2777 integrals
      iter     2 energy = -198.2085991124 delta = 1.57483e-01
                      2797 integrals
      iter     3 energy = -198.2133177411 delta = 1.53374e-02
                      2793 integrals
      iter     4 energy = -198.2134185777 delta = 2.73008e-03
                      2797 integrals
      iter     5 energy = -198.2134202110 delta = 3.34078e-04
                      2789 integrals
      iter     6 energy = -198.2134202460 delta = 5.68044e-05
                      2797 integrals
      iter     7 energy = -198.2134202425 delta = 6.96114e-06

      HOMO is     2 B1u =  -0.252279
      LUMO is     4  Ag =   0.459164

      total scf energy = -198.2134202425

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):             9     1     1     1     0     5     3     3
        Maximum orthogonalization residual = 4.42207
        Minimum orthogonalization residual = 0.0361957
        The number of electrons in the projected density = 13.9476

  docc = [ 3 0 0 0 0 2 1 1 ]
  nbasis = 23

  Molecular formula H2Mg

  MPQC options:
    matrixkit     = 
    filename      = basis2_mgh2scf631gsd2h
    restart_file  = basis2_mgh2scf631gsd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 132965 bytes
  integral cache = 31862619 bytes
  nuclear repulsion energy =    7.9538911660

                 38652 integrals
  iter     1 energy = -200.5236198415 delta = 3.23475e-01
                 38586 integrals
  iter     2 energy = -200.7062851607 delta = 1.13165e-01
                 38821 integrals
  iter     3 energy = -200.7122833047 delta = 1.97592e-02
                 38627 integrals
  iter     4 energy = -200.7124387815 delta = 2.48711e-03
                 39011 integrals
  iter     5 energy = -200.7124461771 delta = 5.33311e-04
                 39016 integrals
  iter     6 energy = -200.7124462371 delta = 4.70548e-05
                 39023 integrals
  iter     7 energy = -200.7124462377 delta = 3.32389e-06
                 38589 integrals
  iter     8 energy = -200.7124462376 delta = 4.54953e-07
                 39023 integrals
  iter     9 energy = -200.7124462377 delta = 6.86846e-08

  HOMO is     2 B1u =  -0.374605
  LUMO is     2 B3u =   0.049725

  total scf energy = -200.7124462377

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Mg   0.0000000000   0.0000000000   0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0197773548
       3   H   0.0000000000   0.0000000000   0.0197773548
Value of the MolecularEnergy: -200.7124462377


  Gradient of the MolecularEnergy:
      1   -0.0279694034

  Function Parameters:
    value_accuracy    = 7.415544e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.415544e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Mg
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Mg [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6300000000]
         3     H [    0.0000000000     0.0000000000    -1.6300000000]
      }
    )
    Atomic Masses:
       23.98504    1.00783    1.00783

    Bonds:
      STRE       s1     1.63000    1    2         Mg-H
      STRE       s2     1.63000    1    3         Mg-H
    Bends:
      LINIP      b1     0.00000    2    1    3      H-Mg-H
      LINOP      b2     0.00000    2    1    3      H-Mg-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 23
    nshell = 9
    nprim  = 25
    name = "6-31G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Mg    1.339444  4.604906  6.049104  0.006545
      2    H   -0.669722  1.669722
      3    H   -0.669722  1.669722

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 3 0 0 0 0 2 1 1 ]

  The following keywords in "basis2_mgh2scf631gsd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.46 0.45
  NAO:                        0.02 0.02
  calc:                       0.31 0.31
    compute gradient:         0.11 0.11
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.09 0.09
        contribution:         0.03 0.03
          start thread:       0.03 0.03
          stop thread:        0.00 0.00
        setup:                0.06 0.06
    vector:                   0.20 0.20
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.02 0.01
      fock:                   0.17 0.16
        accum:                0.00 0.00
        ao_gmat:              0.11 0.10
          start thread:       0.11 0.10
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.03 0.03
        sum:                  0.00 0.00
        symm:                 0.03 0.03
  input:                      0.13 0.13
    vector:                   0.04 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.02 0.03
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sun Jan  9 18:47:39 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scf631gsd2h.qci0000644001335200001440000000417010250460734023355 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scf631gssd2h.in0000644001335200001440000000274610250460734023401 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Mg     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.630000000000 ]
     H     [     0.000000000000     0.000000000000    -1.630000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scf631gssd2h.out0000644001335200001440000002042310250460734023572 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n106
  Start Time: Sun Jan  9 18:48:10 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     0     0     0     3     2     2
      Maximum orthogonalization residual = 1.70766
      Minimum orthogonalization residual = 0.337786
      docc = [ 3 0 0 0 0 2 1 1 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =    7.9538911660

                      2795 integrals
      iter     1 energy = -197.9007796220 delta = 6.05043e-01
                      2777 integrals
      iter     2 energy = -198.2085991124 delta = 1.57483e-01
                      2797 integrals
      iter     3 energy = -198.2133177411 delta = 1.53374e-02
                      2793 integrals
      iter     4 energy = -198.2134185777 delta = 2.73008e-03
                      2797 integrals
      iter     5 energy = -198.2134202110 delta = 3.34078e-04
                      2789 integrals
      iter     6 energy = -198.2134202460 delta = 5.68044e-05
                      2797 integrals
      iter     7 energy = -198.2134202425 delta = 6.96114e-06

      HOMO is     2 B1u =  -0.252279
      LUMO is     4  Ag =   0.459164

      total scf energy = -198.2134202425

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):            10     1     2     2     0     6     4     4
        Maximum orthogonalization residual = 4.4316
        Minimum orthogonalization residual = 0.0357711
        The number of electrons in the projected density = 13.9481

  docc = [ 3 0 0 0 0 2 1 1 ]
  nbasis = 29

  Molecular formula H2Mg

  MPQC options:
    matrixkit     = 
    filename      = basis2_mgh2scf631gssd2h
    restart_file  = basis2_mgh2scf631gssd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 138826 bytes
  integral cache = 31854214 bytes
  nuclear repulsion energy =    7.9538911660

                 67143 integrals
  iter     1 energy = -200.5238621119 delta = 2.57877e-01
                 68037 integrals
  iter     2 energy = -200.7077309139 delta = 9.10854e-02
                 67525 integrals
  iter     3 energy = -200.7137722544 delta = 1.57124e-02
                 69133 integrals
  iter     4 energy = -200.7139375974 delta = 1.98938e-03
                 67379 integrals
  iter     5 energy = -200.7139444596 delta = 4.15038e-04
                 71986 integrals
  iter     6 energy = -200.7139444790 delta = 4.00663e-05
                 72494 integrals
  iter     7 energy = -200.7139444796 delta = 2.66407e-06
                 67497 integrals
  iter     8 energy = -200.7139444796 delta = 3.39057e-07
                 73103 integrals
  iter     9 energy = -200.7139444796 delta = 5.89363e-08

  HOMO is     2 B1u =  -0.374479
  LUMO is     2 B2u =   0.049708

  total scf energy = -200.7139444796

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Mg   0.0000000000   0.0000000000   0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0187836882
       3   H   0.0000000000   0.0000000000   0.0187836882
Value of the MolecularEnergy: -200.7139444796


  Gradient of the MolecularEnergy:
      1   -0.0265641466

  Function Parameters:
    value_accuracy    = 6.826740e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.826740e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Mg
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Mg [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6300000000]
         3     H [    0.0000000000     0.0000000000    -1.6300000000]
      }
    )
    Atomic Masses:
       23.98504    1.00783    1.00783

    Bonds:
      STRE       s1     1.63000    1    2         Mg-H
      STRE       s2     1.63000    1    3         Mg-H
    Bends:
      LINIP      b1     0.00000    2    1    3      H-Mg-H
      LINOP      b2     0.00000    2    1    3      H-Mg-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 29
    nshell = 11
    nprim  = 27
    name = "6-31G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Mg    1.347952  4.603574  6.044149  0.004325
      2    H   -0.673976  1.670011  0.003965
      3    H   -0.673976  1.670011  0.003965

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 3 0 0 0 0 2 1 1 ]

  The following keywords in "basis2_mgh2scf631gssd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.55 0.55
  NAO:                        0.02 0.02
  calc:                       0.39 0.39
    compute gradient:         0.16 0.16
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.13 0.13
        contribution:         0.07 0.07
          start thread:       0.07 0.07
          stop thread:        0.00 0.00
        setup:                0.06 0.06
    vector:                   0.23 0.23
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   0.21 0.20
        accum:                0.00 0.00
        ao_gmat:              0.13 0.13
          start thread:       0.13 0.13
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.03
        sum:                  0.00 0.00
        symm:                 0.08 0.04
  input:                      0.14 0.14
    vector:                   0.04 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.03 0.03
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01

  End Time: Sun Jan  9 18:48:10 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scf631gssd2h.qci0000644001335200001440000000417110250460734023541 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31G**
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scf631ppgd2h.in0000644001335200001440000000274610250460734023373 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Mg     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.630000000000 ]
     H     [     0.000000000000     0.000000000000    -1.630000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scf631ppgd2h.out0000644001335200001440000002035410250460734023567 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n119
  Start Time: Sun Jan  9 18:48:06 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPg.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     0     0     0     3     2     2
      Maximum orthogonalization residual = 1.70766
      Minimum orthogonalization residual = 0.337786
      docc = [ 3 0 0 0 0 2 1 1 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =    7.9538911660

                      2795 integrals
      iter     1 energy = -197.9007796220 delta = 6.05043e-01
                      2777 integrals
      iter     2 energy = -198.2085991124 delta = 1.57483e-01
                      2797 integrals
      iter     3 energy = -198.2133177411 delta = 1.53374e-02
                      2793 integrals
      iter     4 energy = -198.2134185777 delta = 2.73008e-03
                      2797 integrals
      iter     5 energy = -198.2134202110 delta = 3.34078e-04
                      2789 integrals
      iter     6 energy = -198.2134202460 delta = 5.68044e-05
                      2797 integrals
      iter     7 energy = -198.2134202425 delta = 6.96114e-06

      HOMO is     2 B1u =  -0.252279
      LUMO is     4  Ag =   0.459164

      total scf energy = -198.2134202425

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):             8     0     0     0     0     7     4     4
        Maximum orthogonalization residual = 4.73243
        Minimum orthogonalization residual = 0.00496916
        The number of electrons in the projected density = 13.9294

  docc = [ 3 0 0 0 0 2 1 1 ]
  nbasis = 23

  Molecular formula H2Mg

  MPQC options:
    matrixkit     = 
    filename      = basis2_mgh2scf631ppgd2h
    restart_file  = basis2_mgh2scf631ppgd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 48810 bytes
  integral cache = 31946774 bytes
  nuclear repulsion energy =    7.9538911660

                 31891 integrals
  iter     1 energy = -200.5498179867 delta = 3.03989e-01
                 31996 integrals
  iter     2 energy = -200.7008726006 delta = 7.49969e-02
                 31900 integrals
  iter     3 energy = -200.7061180596 delta = 1.77505e-02
                 32108 integrals
  iter     4 energy = -200.7063019101 delta = 2.49708e-03
                 31876 integrals
  iter     5 energy = -200.7063096908 delta = 5.19628e-04
                 32116 integrals
  iter     6 energy = -200.7063098542 delta = 1.22575e-04
                 32117 integrals
  iter     7 energy = -200.7063098550 delta = 1.13188e-05
                 32117 integrals
  iter     8 energy = -200.7063098550 delta = 7.74667e-07
                 32118 integrals
  iter     9 energy = -200.7063098550 delta = 6.21196e-08

  HOMO is     2 B1u =  -0.378633
  LUMO is     2 B2u =   0.022208

  total scf energy = -200.7063098550

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Mg   0.0000000000   0.0000000000   0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0203714534
       3   H   0.0000000000   0.0000000000   0.0203714534
Value of the MolecularEnergy: -200.7063098550


  Gradient of the MolecularEnergy:
      1   -0.0288095857

  Function Parameters:
    value_accuracy    = 5.110273e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.110273e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Mg
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Mg [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6300000000]
         3     H [    0.0000000000     0.0000000000    -1.6300000000]
      }
    )
    Atomic Masses:
       23.98504    1.00783    1.00783

    Bonds:
      STRE       s1     1.63000    1    2         Mg-H
      STRE       s2     1.63000    1    3         Mg-H
    Bends:
      LINIP      b1     0.00000    2    1    3      H-Mg-H
      LINOP      b2     0.00000    2    1    3      H-Mg-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 23
    nshell = 11
    nprim  = 27
    name = "6-31++G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Mg    1.419932  4.542302  6.037766
      2    H   -0.709966  1.709966
      3    H   -0.709966  1.709966

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 3 0 0 0 0 2 1 1 ]

  The following keywords in "basis2_mgh2scf631ppgd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.46 0.46
  NAO:                        0.02 0.02
  calc:                       0.31 0.31
    compute gradient:         0.12 0.12
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.10 0.10
        contribution:         0.05 0.05
          start thread:       0.05 0.05
          stop thread:        0.00 0.00
        setup:                0.05 0.05
    vector:                   0.19 0.19
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.17 0.16
        accum:                0.00 0.00
        ao_gmat:              0.11 0.11
          start thread:       0.11 0.10
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.03 0.03
        sum:                  0.00 0.00
        symm:                 0.03 0.03
  input:                      0.13 0.13
    vector:                   0.05 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.04 0.03
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.03 0.01

  End Time: Sun Jan  9 18:48:07 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scf631ppgd2h.qci0000644001335200001440000000417110250460734023533 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31++G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scf631ppgsd2h.in0000644001335200001440000000274710250460734023557 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Mg     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.630000000000 ]
     H     [     0.000000000000     0.000000000000    -1.630000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scf631ppgsd2h.out0000644001335200001440000002040510250460734023747 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n88
  Start Time: Sun Jan  9 18:47:40 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPgS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     0     0     0     3     2     2
      Maximum orthogonalization residual = 1.70766
      Minimum orthogonalization residual = 0.337786
      docc = [ 3 0 0 0 0 2 1 1 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =    7.9538911660

                      2795 integrals
      iter     1 energy = -197.9007796220 delta = 6.05043e-01
                      2777 integrals
      iter     2 energy = -198.2085991124 delta = 1.57483e-01
                      2797 integrals
      iter     3 energy = -198.2133177411 delta = 1.53374e-02
                      2793 integrals
      iter     4 energy = -198.2134185777 delta = 2.73008e-03
                      2797 integrals
      iter     5 energy = -198.2134202110 delta = 3.34078e-04
                      2789 integrals
      iter     6 energy = -198.2134202460 delta = 5.68044e-05
                      2797 integrals
      iter     7 energy = -198.2134202425 delta = 6.96114e-06

      HOMO is     2 B1u =  -0.252279
      LUMO is     4  Ag =   0.459164

      total scf energy = -198.2134202425

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):            11     1     1     1     0     7     4     4
        Maximum orthogonalization residual = 6.08151
        Minimum orthogonalization residual = 0.00496916
        The number of electrons in the projected density = 13.9524

  docc = [ 3 0 0 0 0 2 1 1 ]
  nbasis = 29

  Molecular formula H2Mg

  MPQC options:
    matrixkit     = 
    filename      = basis2_mgh2scf631ppgsd2h
    restart_file  = basis2_mgh2scf631ppgsd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 141926 bytes
  integral cache = 31851114 bytes
  nuclear repulsion energy =    7.9538911660

                 84515 integrals
  iter     1 energy = -200.5247440637 delta = 2.64917e-01
                 84551 integrals
  iter     2 energy = -200.7069393090 delta = 9.72355e-02
                 84456 integrals
  iter     3 energy = -200.7132001921 delta = 1.78526e-02
                 84877 integrals
  iter     4 energy = -200.7133821397 delta = 2.28748e-03
                 84455 integrals
  iter     5 energy = -200.7133902456 delta = 4.15863e-04
                 84893 integrals
  iter     6 energy = -200.7133904237 delta = 7.60005e-05
                 84465 integrals
  iter     7 energy = -200.7133904266 delta = 1.43161e-05
                 84893 integrals
  iter     8 energy = -200.7133904263 delta = 9.29816e-07
                 84380 integrals
  iter     9 energy = -200.7133904263 delta = 1.79277e-07

  HOMO is     2 B1u =  -0.375404
  LUMO is     2 B2u =   0.022646

  total scf energy = -200.7133904263

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Mg   0.0000000000   0.0000000000   0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0197154739
       3   H   0.0000000000   0.0000000000   0.0197154739
Value of the MolecularEnergy: -200.7133904263


  Gradient of the MolecularEnergy:
      1   -0.0278818905

  Function Parameters:
    value_accuracy    = 9.443186e-09 (1.000000e-08) (computed)
    gradient_accuracy = 9.443186e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Mg
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Mg [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6300000000]
         3     H [    0.0000000000     0.0000000000    -1.6300000000]
      }
    )
    Atomic Masses:
       23.98504    1.00783    1.00783

    Bonds:
      STRE       s1     1.63000    1    2         Mg-H
      STRE       s2     1.63000    1    3         Mg-H
    Bends:
      LINIP      b1     0.00000    2    1    3      H-Mg-H
      LINOP      b2     0.00000    2    1    3      H-Mg-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 29
    nshell = 12
    nprim  = 28
    name = "6-31++G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Mg    1.426729  4.526243  6.041751  0.005277
      2    H   -0.713364  1.713364
      3    H   -0.713364  1.713364

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 3 0 0 0 0 2 1 1 ]

  The following keywords in "basis2_mgh2scf631ppgsd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.55 0.55
  NAO:                        0.02 0.02
  calc:                       0.39 0.40
    compute gradient:         0.14 0.14
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.12 0.12
        contribution:         0.05 0.06
          start thread:       0.05 0.06
          stop thread:        0.00 0.00
        setup:                0.07 0.06
    vector:                   0.25 0.25
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   0.23 0.22
        accum:                0.00 0.00
        ao_gmat:              0.14 0.14
          start thread:       0.14 0.14
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.03
        sum:                  0.00 0.00
        symm:                 0.06 0.04
  input:                      0.13 0.13
    vector:                   0.04 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.01
      fock:                   0.02 0.03
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:47:40 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scf631ppgsd2h.qci0000644001335200001440000000417210250460734023717 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31++G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scf631ppgssd2h.in0000644001335200001440000000275010250460734023734 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Mg     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.630000000000 ]
     H     [     0.000000000000     0.000000000000    -1.630000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scf631ppgssd2h.out0000644001335200001440000002043610250460734024136 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n84
  Start Time: Sun Jan  9 18:48:17 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPgSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     0     0     0     3     2     2
      Maximum orthogonalization residual = 1.70766
      Minimum orthogonalization residual = 0.337786
      docc = [ 3 0 0 0 0 2 1 1 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =    7.9538911660

                      2795 integrals
      iter     1 energy = -197.9007796220 delta = 6.05043e-01
                      2777 integrals
      iter     2 energy = -198.2085991124 delta = 1.57483e-01
                      2797 integrals
      iter     3 energy = -198.2133177411 delta = 1.53374e-02
                      2793 integrals
      iter     4 energy = -198.2134185777 delta = 2.73008e-03
                      2797 integrals
      iter     5 energy = -198.2134202110 delta = 3.34078e-04
                      2789 integrals
      iter     6 energy = -198.2134202460 delta = 5.68044e-05
                      2797 integrals
      iter     7 energy = -198.2134202425 delta = 6.96114e-06

      HOMO is     2 B1u =  -0.252279
      LUMO is     4  Ag =   0.459164

      total scf energy = -198.2134202425

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):            12     1     2     2     0     8     5     5
        Maximum orthogonalization residual = 6.08667
        Minimum orthogonalization residual = 0.00488653
        The number of electrons in the projected density = 13.9526

  docc = [ 3 0 0 0 0 2 1 1 ]
  nbasis = 35

  Molecular formula H2Mg

  MPQC options:
    matrixkit     = 
    filename      = basis2_mgh2scf631ppgssd2h
    restart_file  = basis2_mgh2scf631ppgssd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 148465 bytes
  integral cache = 31841455 bytes
  nuclear repulsion energy =    7.9538911660

                137549 integrals
  iter     1 energy = -200.5248385790 delta = 2.19956e-01
                138267 integrals
  iter     2 energy = -200.7081921216 delta = 8.13927e-02
                137643 integrals
  iter     3 energy = -200.7145546815 delta = 1.48399e-02
                140545 integrals
  iter     4 energy = -200.7147416049 delta = 1.89588e-03
                137528 integrals
  iter     5 energy = -200.7147494464 delta = 3.21797e-04
                143525 integrals
  iter     6 energy = -200.7147496782 delta = 6.83463e-05
                137392 integrals
  iter     7 energy = -200.7147496821 delta = 1.28479e-05
                144974 integrals
  iter     8 energy = -200.7147496818 delta = 8.68237e-07
                137388 integrals
  iter     9 energy = -200.7147496818 delta = 1.84858e-07

  HOMO is     2 B1u =  -0.375234
  LUMO is     2 B2u =   0.022655

  total scf energy = -200.7147496818

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Mg   0.0000000000   0.0000000000  -0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0188247081
       3   H   0.0000000000   0.0000000000   0.0188247081
Value of the MolecularEnergy: -200.7147496818


  Gradient of the MolecularEnergy:
      1   -0.0266221575

  Function Parameters:
    value_accuracy    = 7.194396e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.194396e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Mg
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Mg [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6300000000]
         3     H [    0.0000000000     0.0000000000    -1.6300000000]
      }
    )
    Atomic Masses:
       23.98504    1.00783    1.00783

    Bonds:
      STRE       s1     1.63000    1    2         Mg-H
      STRE       s2     1.63000    1    3         Mg-H
    Bends:
      LINIP      b1     0.00000    2    1    3      H-Mg-H
      LINOP      b2     0.00000    2    1    3      H-Mg-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 35
    nshell = 14
    nprim  = 30
    name = "6-31++G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Mg    1.431862  4.525718  6.039285  0.003135
      2    H   -0.715931  1.712440  0.003491
      3    H   -0.715931  1.712440  0.003491

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 3 0 0 0 0 2 1 1 ]

  The following keywords in "basis2_mgh2scf631ppgssd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.69 0.69
  NAO:                        0.03 0.03
  calc:                       0.52 0.53
    compute gradient:         0.21 0.21
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  0.18 0.18
        contribution:         0.11 0.11
          start thread:       0.11 0.11
          stop thread:        0.00 0.00
        setup:                0.07 0.07
    vector:                   0.31 0.31
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.03 0.01
      fock:                   0.27 0.28
        accum:                0.00 0.00
        ao_gmat:              0.18 0.19
          start thread:       0.18 0.19
          stop thread:        0.00 0.00
        init pmax:            0.01 0.00
        local data:           0.00 0.00
        setup:                0.04 0.04
        sum:                  0.00 0.00
        symm:                 0.04 0.04
  input:                      0.13 0.13
    vector:                   0.04 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.04 0.03
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:48:18 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scf631ppgssd2h.qci0000644001335200001440000000417310250460734024103 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31++G**
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scfsto2gd2h.in0000644001335200001440000000274510250460734023410 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Mg     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.630000000000 ]
     H     [     0.000000000000     0.000000000000    -1.630000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-2G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scfsto2gd2h.out0000644001335200001440000002021110250460734023575 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n106
  Start Time: Sun Jan  9 18:48:11 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-2g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     0     0     0     3     2     2
      Maximum orthogonalization residual = 1.70766
      Minimum orthogonalization residual = 0.337786
      docc = [ 3 0 0 0 0 2 1 1 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =    7.9538911660

                      2795 integrals
      iter     1 energy = -197.9007796220 delta = 6.05043e-01
                      2777 integrals
      iter     2 energy = -198.2085991124 delta = 1.57483e-01
                      2797 integrals
      iter     3 energy = -198.2133177411 delta = 1.53374e-02
                      2793 integrals
      iter     4 energy = -198.2134185777 delta = 2.73008e-03
                      2797 integrals
      iter     5 energy = -198.2134202110 delta = 3.34078e-04
                      2789 integrals
      iter     6 energy = -198.2134202460 delta = 5.68044e-05
                      2797 integrals
      iter     7 energy = -198.2134202425 delta = 6.96114e-06

      HOMO is     2 B1u =  -0.252279
      LUMO is     4  Ag =   0.459164

      total scf energy = -198.2134202425

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):             4     0     0     0     0     3     2     2
        Maximum orthogonalization residual = 1.77297
        Minimum orthogonalization residual = 0.255861
        The number of electrons in the projected density = 13.8718

  docc = [ 3 0 0 0 0 2 1 1 ]
  nbasis = 11

  Molecular formula H2Mg

  MPQC options:
    matrixkit     = 
    filename      = basis2_mgh2scfsto2gd2h
    restart_file  = basis2_mgh2scfsto2gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 13487 bytes
  integral cache = 31985457 bytes
  nuclear repulsion energy =    7.9538911660

                  2791 integrals
  iter     1 energy = -192.5194945205 delta = 6.07718e-01
                  2797 integrals
  iter     2 energy = -192.5571078347 delta = 6.48839e-02
                  2773 integrals
  iter     3 energy = -192.5575410352 delta = 6.90263e-03
                  2797 integrals
  iter     4 energy = -192.5575445318 delta = 4.19382e-04
                  2795 integrals
  iter     5 energy = -192.5575445963 delta = 9.28873e-05
                  2797 integrals
  iter     6 energy = -192.5575445898 delta = 5.84811e-06
                  2797 integrals
  iter     7 energy = -192.5575445898 delta = 4.01349e-07
                  2797 integrals
  iter     8 energy = -192.5575445898 delta = 1.11257e-08

  HOMO is     2 B1u =  -0.318869
  LUMO is     2 B2u =   0.247593

  total scf energy = -192.5575445898

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Mg   0.0000000000   0.0000000000  -0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0098087890
       3   H   0.0000000000   0.0000000000   0.0098087890
Value of the MolecularEnergy: -192.5575445898


  Gradient of the MolecularEnergy:
      1   -0.0138717224

  Function Parameters:
    value_accuracy    = 6.167449e-10 (1.000000e-08) (computed)
    gradient_accuracy = 6.167449e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Mg
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Mg [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6300000000]
         3     H [    0.0000000000     0.0000000000    -1.6300000000]
      }
    )
    Atomic Masses:
       23.98504    1.00783    1.00783

    Bonds:
      STRE       s1     1.63000    1    2         Mg-H
      STRE       s2     1.63000    1    3         Mg-H
    Bends:
      LINIP      b1     0.00000    2    1    3      H-Mg-H
      LINOP      b2     0.00000    2    1    3      H-Mg-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 11
    nshell = 5
    nprim  = 10
    name = "STO-2G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Mg    0.795371  5.020855  6.183774
      2    H   -0.397686  1.397686
      3    H   -0.397686  1.397686

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 3 0 0 0 0 2 1 1 ]

  The following keywords in "basis2_mgh2scfsto2gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.18 0.17
  NAO:                        0.01 0.01
  calc:                       0.06 0.06
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.00
        contribution:         0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.05 0.05
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.04 0.03
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.11 0.11
    vector:                   0.05 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.01
      fock:                   0.02 0.03
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01

  End Time: Sun Jan  9 18:48:11 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scfsto2gd2h.qci0000644001335200001440000000417010250460734023550 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
STO-2G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scfsto3gd2h.in0000644001335200001440000000274510250460734023411 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Mg     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.630000000000 ]
     H     [     0.000000000000     0.000000000000    -1.630000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scfsto3gd2h.out0000644001335200001440000001754610250460734023617 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n119
  Start Time: Sun Jan  9 18:48:07 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     0     0     0     3     2     2
      Maximum orthogonalization residual = 1.70766
      Minimum orthogonalization residual = 0.337786
      docc = [ 3 0 0 0 0 2 1 1 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):             4     0     0     0     0     3     2     2
  Maximum orthogonalization residual = 1.70766
  Minimum orthogonalization residual = 0.337786
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =    7.9538911660

                      2795 integrals
      iter     1 energy = -197.9007796220 delta = 6.05043e-01
                      2777 integrals
      iter     2 energy = -198.2085991124 delta = 1.57483e-01
                      2797 integrals
      iter     3 energy = -198.2133177411 delta = 1.53374e-02
                      2793 integrals
      iter     4 energy = -198.2134185777 delta = 2.73008e-03
                      2797 integrals
      iter     5 energy = -198.2134202110 delta = 3.34078e-04
                      2789 integrals
      iter     6 energy = -198.2134202460 delta = 5.68044e-05
                      2797 integrals
      iter     7 energy = -198.2134202425 delta = 6.96114e-06

      HOMO is     2 B1u =  -0.252279
      LUMO is     4  Ag =   0.459164

      total scf energy = -198.2134202425

  docc = [ 3 0 0 0 0 2 1 1 ]
  nbasis = 11

  Molecular formula H2Mg

  MPQC options:
    matrixkit     = 
    filename      = basis2_mgh2scfsto3gd2h
    restart_file  = basis2_mgh2scfsto3gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 20487 bytes
  integral cache = 31978457 bytes
  nuclear repulsion energy =    7.9538911660

                  2791 integrals
  iter     1 energy = -198.2133705470 delta = 6.06830e-01
                  2797 integrals
  iter     2 energy = -198.2134202411 delta = 1.21003e-05
                  2793 integrals
  iter     3 energy = -198.2134202388 delta = 5.84294e-06
                  2781 integrals
  iter     4 energy = -198.2134202393 delta = 2.04711e-06
                  2797 integrals
  iter     5 energy = -198.2134202424 delta = 1.15842e-06
                  2796 integrals
  iter     6 energy = -198.2134202424 delta = 6.36377e-07
                  2797 integrals
  iter     7 energy = -198.2134202425 delta = 2.45935e-06

  HOMO is     2 B1u =  -0.252279
  LUMO is     4  Ag =   0.459164

  total scf energy = -198.2134202425

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Mg   0.0000000000   0.0000000000   0.0000000000
       2   H   0.0000000000   0.0000000000   0.0343155321
       3   H   0.0000000000   0.0000000000  -0.0343155321
Value of the MolecularEnergy: -198.2134202425


  Gradient of the MolecularEnergy:
      1    0.0485294910

  Function Parameters:
    value_accuracy    = 6.923967e-10 (1.000000e-08) (computed)
    gradient_accuracy = 6.923967e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Mg
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Mg [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6300000000]
         3     H [    0.0000000000     0.0000000000    -1.6300000000]
      }
    )
    Atomic Masses:
       23.98504    1.00783    1.00783

    Bonds:
      STRE       s1     1.63000    1    2         Mg-H
      STRE       s2     1.63000    1    3         Mg-H
    Bends:
      LINIP      b1     0.00000    2    1    3      H-Mg-H
      LINOP      b2     0.00000    2    1    3      H-Mg-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 11
    nshell = 5
    nprim  = 15
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Mg    1.215349  4.665368  6.119282
      2    H   -0.607675  1.607675
      3    H   -0.607675  1.607675

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 3 0 0 0 0 2 1 1 ]

  The following keywords in "basis2_mgh2scfsto3gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.18 0.19
  NAO:                        0.00 0.01
  calc:                       0.08 0.07
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.05 0.05
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.01
      fock:                   0.02 0.03
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.10 0.11
    vector:                   0.04 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.04 0.03
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.03 0.01

  End Time: Sun Jan  9 18:48:07 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scfsto3gd2h.qci0000644001335200001440000000417010250460734023551 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
STO-3G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scfsto3gsd2h.in0000644001335200001440000000274610250460734023575 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Mg     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.630000000000 ]
     H     [     0.000000000000     0.000000000000    -1.630000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scfsto3gsd2h.out0000644001335200001440000002023610250460734023770 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n106
  Start Time: Sun Jan  9 18:48:12 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-3gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     0     0     0     3     2     2
      Maximum orthogonalization residual = 1.70766
      Minimum orthogonalization residual = 0.337786
      docc = [ 3 0 0 0 0 2 1 1 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =    7.9538911660

                      2795 integrals
      iter     1 energy = -197.9007796220 delta = 6.05043e-01
                      2777 integrals
      iter     2 energy = -198.2085991124 delta = 1.57483e-01
                      2797 integrals
      iter     3 energy = -198.2133177411 delta = 1.53374e-02
                      2793 integrals
      iter     4 energy = -198.2134185777 delta = 2.73008e-03
                      2797 integrals
      iter     5 energy = -198.2134202110 delta = 3.34078e-04
                      2789 integrals
      iter     6 energy = -198.2134202460 delta = 5.68044e-05
                      2797 integrals
      iter     7 energy = -198.2134202425 delta = 6.96114e-06

      HOMO is     2 B1u =  -0.252279
      LUMO is     4  Ag =   0.459164

      total scf energy = -198.2134202425

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):             6     1     1     1     0     3     2     2
        Maximum orthogonalization residual = 1.84468
        Minimum orthogonalization residual = 0.224053
        The number of electrons in the projected density = 14

  docc = [ 3 0 0 0 0 2 1 1 ]
  nbasis = 16

  Molecular formula H2Mg

  MPQC options:
    matrixkit     = 
    filename      = basis2_mgh2scfsto3gsd2h
    restart_file  = basis2_mgh2scfsto3gsd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 112253 bytes
  integral cache = 31885571 bytes
  nuclear repulsion energy =    7.9538911660

                  9145 integrals
  iter     1 energy = -198.2133804961 delta = 4.22736e-01
                 11267 integrals
  iter     2 energy = -198.2233813490 delta = 1.81516e-02
                 10978 integrals
  iter     3 energy = -198.2244082299 delta = 5.47053e-03
                 10355 integrals
  iter     4 energy = -198.2245140485 delta = 2.00283e-03
                 11522 integrals
  iter     5 energy = -198.2245128656 delta = 3.63615e-04
                 11522 integrals
  iter     6 energy = -198.2245128703 delta = 1.81288e-05
                 10359 integrals
  iter     7 energy = -198.2245128704 delta = 2.51269e-06
                 11522 integrals
  iter     8 energy = -198.2245128704 delta = 7.05808e-08

  HOMO is     2 B1u =  -0.258269
  LUMO is     4  Ag =   0.206432

  total scf energy = -198.2245128704

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Mg   0.0000000000   0.0000000000  -0.0000000000
       2   H   0.0000000000   0.0000000000   0.0274549094
       3   H   0.0000000000   0.0000000000  -0.0274549094
Value of the MolecularEnergy: -198.2245128704


  Gradient of the MolecularEnergy:
      1    0.0388271053

  Function Parameters:
    value_accuracy    = 6.372627e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.372627e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Mg
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Mg [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6300000000]
         3     H [    0.0000000000     0.0000000000    -1.6300000000]
      }
    )
    Atomic Masses:
       23.98504    1.00783    1.00783

    Bonds:
      STRE       s1     1.63000    1    2         Mg-H
      STRE       s2     1.63000    1    3         Mg-H
    Bends:
      LINIP      b1     0.00000    2    1    3      H-Mg-H
      LINOP      b2     0.00000    2    1    3      H-Mg-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 16
    nshell = 6
    nprim  = 16
    name = "STO-3G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Mg    1.318097  4.540468  6.122033  0.019403
      2    H   -0.659048  1.659048
      3    H   -0.659048  1.659048

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 3 0 0 0 0 2 1 1 ]

  The following keywords in "basis2_mgh2scfsto3gsd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.24 0.25
  NAO:                        0.01 0.01
  calc:                       0.12 0.12
    compute gradient:         0.03 0.03
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.02 0.02
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.09 0.08
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.00 0.01
      fock:                   0.08 0.06
        accum:                0.00 0.00
        ao_gmat:              0.02 0.01
          start thread:       0.02 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.02
        sum:                  0.00 0.00
        symm:                 0.04 0.02
  input:                      0.11 0.12
    vector:                   0.05 0.04
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.04 0.03
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.03 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sun Jan  9 18:48:12 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scfsto3gsd2h.qci0000644001335200001440000000417110250460734023735 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
STO-3G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scfsto6gd2h.in0000644001335200001440000000274510250460734023414 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Mg     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.630000000000 ]
     H     [     0.000000000000     0.000000000000    -1.630000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-6G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scfsto6gd2h.out0000644001335200001440000002021010250460734023600 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n88
  Start Time: Sun Jan  9 18:47:41 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-6g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     0     0     0     3     2     2
      Maximum orthogonalization residual = 1.70766
      Minimum orthogonalization residual = 0.337786
      docc = [ 3 0 0 0 0 2 1 1 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =    7.9538911660

                      2795 integrals
      iter     1 energy = -197.9007796220 delta = 6.05043e-01
                      2777 integrals
      iter     2 energy = -198.2085991124 delta = 1.57483e-01
                      2797 integrals
      iter     3 energy = -198.2133177411 delta = 1.53374e-02
                      2793 integrals
      iter     4 energy = -198.2134185777 delta = 2.73008e-03
                      2797 integrals
      iter     5 energy = -198.2134202110 delta = 3.34078e-04
                      2789 integrals
      iter     6 energy = -198.2134202460 delta = 5.68044e-05
                      2797 integrals
      iter     7 energy = -198.2134202425 delta = 6.96114e-06

      HOMO is     2 B1u =  -0.252279
      LUMO is     4  Ag =   0.459164

      total scf energy = -198.2134202425

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):             4     0     0     0     0     3     2     2
        Maximum orthogonalization residual = 1.75611
        Minimum orthogonalization residual = 0.315316
        The number of electrons in the projected density = 13.9171

  docc = [ 3 0 0 0 0 2 1 1 ]
  nbasis = 11

  Molecular formula H2Mg

  MPQC options:
    matrixkit     = 
    filename      = basis2_mgh2scfsto6gd2h
    restart_file  = basis2_mgh2scfsto6gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 58287 bytes
  integral cache = 31940657 bytes
  nuclear repulsion energy =    7.9538911660

                  2795 integrals
  iter     1 energy = -198.2050808846 delta = 6.40992e-01
                  2797 integrals
  iter     2 energy = -198.2359943608 delta = 3.21783e-02
                  2761 integrals
  iter     3 energy = -198.2361242245 delta = 3.54641e-03
                  2797 integrals
  iter     4 energy = -198.2361270209 delta = 3.79664e-04
                  2797 integrals
  iter     5 energy = -198.2361270295 delta = 2.14641e-05
                  2797 integrals
  iter     6 energy = -198.2361270296 delta = 1.30557e-06
                  2788 integrals
  iter     7 energy = -198.2361270297 delta = 3.11172e-07
                  2797 integrals
  iter     8 energy = -198.2361270296 delta = 1.66737e-08

  HOMO is     2 B1u =  -0.260013
  LUMO is     4  Ag =   0.445777

  total scf energy = -198.2361270296

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Mg   0.0000000000   0.0000000000  -0.0000000000
       2   H   0.0000000000   0.0000000000   0.0427961494
       3   H   0.0000000000   0.0000000000  -0.0427961494
Value of the MolecularEnergy: -198.2361270296


  Gradient of the MolecularEnergy:
      1    0.0605228950

  Function Parameters:
    value_accuracy    = 5.352988e-10 (1.000000e-08) (computed)
    gradient_accuracy = 5.352988e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Mg
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Mg [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6300000000]
         3     H [    0.0000000000     0.0000000000    -1.6300000000]
      }
    )
    Atomic Masses:
       23.98504    1.00783    1.00783

    Bonds:
      STRE       s1     1.63000    1    2         Mg-H
      STRE       s2     1.63000    1    3         Mg-H
    Bends:
      LINIP      b1     0.00000    2    1    3      H-Mg-H
      LINOP      b2     0.00000    2    1    3      H-Mg-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 11
    nshell = 5
    nprim  = 30
    name = "STO-6G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Mg    1.188204  4.687128  6.124668
      2    H   -0.594102  1.594102
      3    H   -0.594102  1.594102

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 3 0 0 0 0 2 1 1 ]

  The following keywords in "basis2_mgh2scfsto6gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.61 0.60
  NAO:                        0.01 0.01
  calc:                       0.47 0.46
    compute gradient:         0.23 0.22
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.21 0.21
        contribution:         0.08 0.08
          start thread:       0.08 0.08
          stop thread:        0.00 0.00
        setup:                0.13 0.13
    vector:                   0.24 0.24
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.20 0.21
        accum:                0.00 0.00
        ao_gmat:              0.19 0.18
          start thread:       0.19 0.18
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.13 0.13
    vector:                   0.05 0.04
      density:                0.02 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.01
      fock:                   0.01 0.03
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sun Jan  9 18:47:42 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_mgh2scfsto6gd2h.qci0000644001335200001440000000417010250460734023554 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
STO-6G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscf321gc2v.in0000644001335200001440000000263410250460734022751 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Na     [     0.000000000000     0.000000000000     0.900000000000 ]
     H     [     0.000000000000     0.000000000000    -0.900000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscf321gc2v.out0000644001335200001440000001775210250460734023161 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n84
  Start Time: Sun Jan  9 18:48:19 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.67303
      Minimum orthogonalization residual = 0.397436
      docc = [ 4 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    3.2338609661

                      2662 integrals
      iter     1 energy = -159.8261151657 delta = 5.83684e-01
                      2661 integrals
      iter     2 energy = -160.2975789536 delta = 1.66187e-01
                      2662 integrals
      iter     3 energy = -160.3090372439 delta = 2.83656e-02
                      2661 integrals
      iter     4 energy = -160.3098783645 delta = 8.07536e-03
                      2662 integrals
      iter     5 energy = -160.3099528514 delta = 2.64234e-03
                      2661 integrals
      iter     6 energy = -160.3099560937 delta = 7.03002e-04
                      2662 integrals
      iter     7 energy = -160.3099560473 delta = 1.63236e-05
                      2662 integrals
      iter     8 energy = -160.3099560473 delta = 1.46274e-06

      HOMO is     4  A1 =  -0.092369
      LUMO is     5  A1 =   0.456627

      total scf energy = -160.3099560473

      Projecting the guess density.

        The number of electrons in the guess density = 12
        Using symmetric orthogonalization.
        n(basis):             9     0     3     3
        Maximum orthogonalization residual = 2.72952
        Minimum orthogonalization residual = 0.0982934
        The number of electrons in the projected density = 11.8732

  docc = [ 4 0 1 1 ]
  nbasis = 15

  Molecular formula HNa

  MPQC options:
    matrixkit     = 
    filename      = basis2_nahscf321gc2v
    restart_file  = basis2_nahscf321gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15965 bytes
  integral cache = 31982115 bytes
  nuclear repulsion energy =    3.2338609661

                 10212 integrals
  iter     1 energy = -161.2398057854 delta = 4.25458e-01
                 10311 integrals
  iter     2 energy = -161.3773414527 delta = 5.23346e-02
                 10179 integrals
  iter     3 energy = -161.3792815001 delta = 1.27643e-02
                 10138 integrals
  iter     4 energy = -161.3795536663 delta = 5.47912e-03
                 10364 integrals
  iter     5 energy = -161.3795692470 delta = 1.06301e-03
                 10163 integrals
  iter     6 energy = -161.3795698419 delta = 1.21005e-04
                 10365 integrals
  iter     7 energy = -161.3795698505 delta = 2.82480e-05
                 10365 integrals
  iter     8 energy = -161.3795698505 delta = 1.70703e-06
                 10171 integrals
  iter     9 energy = -161.3795698505 delta = 2.76427e-07
                 10365 integrals
  iter    10 energy = -161.3795698505 delta = 4.34606e-08

  HOMO is     4  A1 =  -0.274727
  LUMO is     5  A1 =   0.000981

  total scf energy = -161.3795698505

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Na   0.0000000000   0.0000000000  -0.0142909543
       2   H   0.0000000000   0.0000000000   0.0142909543
Value of the MolecularEnergy: -161.3795698505


  Gradient of the MolecularEnergy:
      1   -0.0142909543

  Function Parameters:
    value_accuracy    = 5.637623e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.637623e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HNa
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Na [    0.0000000000     0.0000000000     0.9000000000]
         2     H [    0.0000000000     0.0000000000    -0.9000000000]
      }
    )
    Atomic Masses:
       22.98977    1.00783

    Bonds:
      STRE       s1     1.80000    1    2         Na-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 15
    nshell = 6
    nprim  = 12
    name = "3-21G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Na    0.621431  4.347843  6.030726
      2    H   -0.621431  1.621431

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 6
    docc = [ 4 0 1 1 ]

  The following keywords in "basis2_nahscf321gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.16 0.17
  NAO:                        0.01 0.01
  calc:                       0.06 0.06
    compute gradient:         0.02 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.01
    vector:                   0.04 0.05
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.04 0.03
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01
  input:                      0.09 0.10
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:48:19 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscf321gc2v.qci0000644001335200001440000000412610250460734023115 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Na 0 0  0.90
  H  0 0 -0.90

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
3-21G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscf321gsc2v.in0000644001335200001440000000263510250460734023135 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Na     [     0.000000000000     0.000000000000     0.900000000000 ]
     H     [     0.000000000000     0.000000000000    -0.900000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscf321gsc2v.out0000644001335200001440000002000410250460734023324 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n119
  Start Time: Sun Jan  9 18:48:08 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.67303
      Minimum orthogonalization residual = 0.397436
      docc = [ 4 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    3.2338609661

                      2662 integrals
      iter     1 energy = -159.8261151657 delta = 5.83684e-01
                      2661 integrals
      iter     2 energy = -160.2975789536 delta = 1.66187e-01
                      2662 integrals
      iter     3 energy = -160.3090372439 delta = 2.83656e-02
                      2661 integrals
      iter     4 energy = -160.3098783645 delta = 8.07536e-03
                      2662 integrals
      iter     5 energy = -160.3099528514 delta = 2.64234e-03
                      2661 integrals
      iter     6 energy = -160.3099560937 delta = 7.03002e-04
                      2662 integrals
      iter     7 energy = -160.3099560473 delta = 1.63236e-05
                      2662 integrals
      iter     8 energy = -160.3099560473 delta = 1.46274e-06

      HOMO is     4  A1 =  -0.092369
      LUMO is     5  A1 =   0.456627

      total scf energy = -160.3099560473

      Projecting the guess density.

        The number of electrons in the guess density = 12
        Using symmetric orthogonalization.
        n(basis):            12     1     4     4
        Maximum orthogonalization residual = 3.80009
        Minimum orthogonalization residual = 0.012049
        The number of electrons in the projected density = 11.8828

  docc = [ 4 0 1 1 ]
  nbasis = 21

  Molecular formula HNa

  MPQC options:
    matrixkit     = 
    filename      = basis2_nahscf321gsc2v
    restart_file  = basis2_nahscf321gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 107396 bytes
  integral cache = 31888908 bytes
  nuclear repulsion energy =    3.2338609661

                 37049 integrals
  iter     1 energy = -161.2380479250 delta = 3.05182e-01
                 37242 integrals
  iter     2 energy = -161.3792257238 delta = 5.17037e-02
                 36984 integrals
  iter     3 energy = -161.3816813205 delta = 6.06014e-03
                 37256 integrals
  iter     4 energy = -161.3819800098 delta = 2.47550e-03
                 37120 integrals
  iter     5 energy = -161.3820110243 delta = 1.29319e-03
                 36931 integrals
  iter     6 energy = -161.3820127822 delta = 2.87099e-04
                 37257 integrals
  iter     7 energy = -161.3820128341 delta = 2.04589e-05
                 37080 integrals
  iter     8 energy = -161.3820128355 delta = 5.94589e-06
                 37257 integrals
  iter     9 energy = -161.3820128355 delta = 5.47372e-07
                 37096 integrals
  iter    10 energy = -161.3820128355 delta = 1.03734e-07

  HOMO is     4  A1 =  -0.274900
  LUMO is     5  A1 =   0.000541

  total scf energy = -161.3820128355

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Na   0.0000000000   0.0000000000  -0.0136047143
       2   H   0.0000000000   0.0000000000   0.0136047143
Value of the MolecularEnergy: -161.3820128355


  Gradient of the MolecularEnergy:
      1   -0.0136047143

  Function Parameters:
    value_accuracy    = 9.835130e-09 (1.000000e-08) (computed)
    gradient_accuracy = 9.835130e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HNa
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Na [    0.0000000000     0.0000000000     0.9000000000]
         2     H [    0.0000000000     0.0000000000    -0.9000000000]
      }
    )
    Atomic Masses:
       22.98977    1.00783

    Bonds:
      STRE       s1     1.80000    1    2         Na-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 21
    nshell = 7
    nprim  = 13
    name = "3-21G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Na    0.626563  4.342341  6.030954  0.000142
      2    H   -0.626563  1.626563

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 6
    docc = [ 4 0 1 1 ]

  The following keywords in "basis2_nahscf321gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.19 0.19
  NAO:                        0.01 0.01
  calc:                       0.09 0.09
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.02
        contribution:         0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.07 0.07
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.06 0.05
        accum:                0.00 0.00
        ao_gmat:              0.01 0.02
          start thread:       0.01 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.03 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01
  input:                      0.09 0.09
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.03 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:48:08 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscf321gsc2v.qci0000644001335200001440000000412710250460734023301 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Na 0 0  0.90
  H  0 0 -0.90

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
3-21G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscf321ppgc2v.in0000644001335200001440000000263610250460734023313 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Na     [     0.000000000000     0.000000000000     0.900000000000 ]
     H     [     0.000000000000     0.000000000000    -0.900000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21++G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscf321ppgc2v.out0000644001335200001440000001776510250460734023525 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n106
  Start Time: Sun Jan  9 18:48:12 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21PPg.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.67303
      Minimum orthogonalization residual = 0.397436
      docc = [ 4 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    3.2338609661

                      2662 integrals
      iter     1 energy = -159.8261151657 delta = 5.83684e-01
                      2661 integrals
      iter     2 energy = -160.2975789536 delta = 1.66187e-01
                      2662 integrals
      iter     3 energy = -160.3090372439 delta = 2.83656e-02
                      2661 integrals
      iter     4 energy = -160.3098783645 delta = 8.07536e-03
                      2662 integrals
      iter     5 energy = -160.3099528514 delta = 2.64234e-03
                      2661 integrals
      iter     6 energy = -160.3099560937 delta = 7.03002e-04
                      2662 integrals
      iter     7 energy = -160.3099560473 delta = 1.63236e-05
                      2662 integrals
      iter     8 energy = -160.3099560473 delta = 1.46274e-06

      HOMO is     4  A1 =  -0.092369
      LUMO is     5  A1 =   0.456627

      total scf energy = -160.3099560473

      Projecting the guess density.

        The number of electrons in the guess density = 12
        Using symmetric orthogonalization.
        n(basis):            12     0     4     4
        Maximum orthogonalization residual = 3.92955
        Minimum orthogonalization residual = 0.0147416
        The number of electrons in the projected density = 11.8779

  docc = [ 4 0 1 1 ]
  nbasis = 20

  Molecular formula HNa

  MPQC options:
    matrixkit     = 
    filename      = basis2_nahscf321ppgc2v
    restart_file  = basis2_nahscf321ppgc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 18908 bytes
  integral cache = 31977732 bytes
  nuclear repulsion energy =    3.2338609661

                 28626 integrals
  iter     1 energy = -161.2416870239 delta = 3.23662e-01
                 28778 integrals
  iter     2 energy = -161.3791921320 delta = 4.31108e-02
                 28623 integrals
  iter     3 energy = -161.3816767114 delta = 1.16581e-02
                 28500 integrals
  iter     4 energy = -161.3820392896 delta = 5.21825e-03
                 28790 integrals
  iter     5 energy = -161.3820605324 delta = 1.21260e-03
                 28595 integrals
  iter     6 energy = -161.3820610060 delta = 1.24995e-04
                 28791 integrals
  iter     7 energy = -161.3820610389 delta = 2.01961e-05
                 28653 integrals
  iter     8 energy = -161.3820610397 delta = 4.48581e-06
                 28791 integrals
  iter     9 energy = -161.3820610397 delta = 4.02319e-07
                 28646 integrals
  iter    10 energy = -161.3820610397 delta = 4.24625e-08

  HOMO is     4  A1 =  -0.275840
  LUMO is     5  A1 =  -0.008056

  total scf energy = -161.3820610397

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Na   0.0000000000   0.0000000000  -0.0153546318
       2   H   0.0000000000   0.0000000000   0.0153546318
Value of the MolecularEnergy: -161.3820610397


  Gradient of the MolecularEnergy:
      1   -0.0153546318

  Function Parameters:
    value_accuracy    = 8.735728e-09 (1.000000e-08) (computed)
    gradient_accuracy = 8.735728e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HNa
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Na [    0.0000000000     0.0000000000     0.9000000000]
         2     H [    0.0000000000     0.0000000000    -0.9000000000]
      }
    )
    Atomic Masses:
       22.98977    1.00783

    Bonds:
      STRE       s1     1.80000    1    2         Na-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 20
    nshell = 8
    nprim  = 14
    name = "3-21++G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Na    0.817586  4.176900  6.005515
      2    H   -0.817586  1.817586

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 6
    docc = [ 4 0 1 1 ]

  The following keywords in "basis2_nahscf321ppgc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.20 0.19
  NAO:                        0.01 0.01
  calc:                       0.09 0.09
    compute gradient:         0.03 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.02 0.02
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.06 0.07
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.04 0.05
        accum:                0.00 0.00
        ao_gmat:              0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.10 0.09
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.01
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:48:12 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscf321ppgc2v.qci0000644001335200001440000000413010250460734023450 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Na 0 0  0.90
  H  0 0 -0.90

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
3-21++G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscf321ppgsc2v.in0000644001335200001440000000263710250460734023477 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Na     [     0.000000000000     0.000000000000     0.900000000000 ]
     H     [     0.000000000000     0.000000000000    -0.900000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21++G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscf321ppgsc2v.out0000644001335200001440000002015110250460734023667 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n84
  Start Time: Sun Jan  9 18:48:20 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21PPgS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.67303
      Minimum orthogonalization residual = 0.397436
      docc = [ 4 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    3.2338609661

                      2662 integrals
      iter     1 energy = -159.8261151657 delta = 5.83684e-01
                      2661 integrals
      iter     2 energy = -160.2975789536 delta = 1.66187e-01
                      2662 integrals
      iter     3 energy = -160.3090372439 delta = 2.83656e-02
                      2661 integrals
      iter     4 energy = -160.3098783645 delta = 8.07536e-03
                      2662 integrals
      iter     5 energy = -160.3099528514 delta = 2.64234e-03
                      2661 integrals
      iter     6 energy = -160.3099560937 delta = 7.03002e-04
                      2662 integrals
      iter     7 energy = -160.3099560473 delta = 1.63236e-05
                      2662 integrals
      iter     8 energy = -160.3099560473 delta = 1.46274e-06

      HOMO is     4  A1 =  -0.092369
      LUMO is     5  A1 =   0.456627

      total scf energy = -160.3099560473

      Projecting the guess density.

        The number of electrons in the guess density = 12
        Using symmetric orthogonalization.
        n(basis):            15     1     5     5
        Maximum orthogonalization residual = 4.90861
        Minimum orthogonalization residual = 0.00684739
        The number of electrons in the projected density = 11.885

  docc = [ 4 0 1 1 ]
  nbasis = 26

  Molecular formula HNa

  MPQC options:
    matrixkit     = 
    filename      = basis2_nahscf321ppgsc2v
    restart_file  = basis2_nahscf321ppgsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 110565 bytes
  integral cache = 31883819 bytes
  nuclear repulsion energy =    3.2338609661

                 79136 integrals
  iter     1 energy = -161.2399092048 delta = 2.47997e-01
                 79328 integrals
  iter     2 energy = -161.3810832449 delta = 4.33578e-02
                 78994 integrals
  iter     3 energy = -161.3839304681 delta = 6.15868e-03
                 79334 integrals
  iter     4 energy = -161.3843017812 delta = 2.90832e-03
                 79118 integrals
  iter     5 energy = -161.3843432638 delta = 1.37596e-03
                 79335 integrals
  iter     6 energy = -161.3843444955 delta = 2.14085e-04
                 79045 integrals
  iter     7 energy = -161.3843445196 delta = 2.26384e-05
                 79335 integrals
  iter     8 energy = -161.3843445206 delta = 3.95420e-06
                 79058 integrals
  iter     9 energy = -161.3843445206 delta = 5.09975e-07
                 79335 integrals
  iter    10 energy = -161.3843445206 delta = 8.67270e-08
                 79042 integrals
  iter    11 energy = -161.3843445206 delta = 1.21046e-08

  HOMO is     4  A1 =  -0.276051
  LUMO is     5  A1 =  -0.007771

  total scf energy = -161.3843445206

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Na   0.0000000000   0.0000000000  -0.0149821218
       2   H   0.0000000000   0.0000000000   0.0149821218
Value of the MolecularEnergy: -161.3843445206


  Gradient of the MolecularEnergy:
      1   -0.0149821218

  Function Parameters:
    value_accuracy    = 2.935620e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.935620e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HNa
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Na [    0.0000000000     0.0000000000     0.9000000000]
         2     H [    0.0000000000     0.0000000000    -0.9000000000]
      }
    )
    Atomic Masses:
       22.98977    1.00783

    Bonds:
      STRE       s1     1.80000    1    2         Na-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 26
    nshell = 9
    nprim  = 15
    name = "3-21++G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Na    0.821212  4.172479  6.005268  0.001042
      2    H   -0.821212  1.821212

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 6
    docc = [ 4 0 1 1 ]

  The following keywords in "basis2_nahscf321ppgsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.24 0.25
  NAO:                        0.01 0.01
  calc:                       0.14 0.14
    compute gradient:         0.03 0.03
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.03 0.03
        contribution:         0.02 0.02
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.11 0.11
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.02 0.01
      fock:                   0.08 0.08
        accum:                0.00 0.00
        ao_gmat:              0.05 0.04
          start thread:       0.05 0.04
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.09 0.10
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sun Jan  9 18:48:20 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscf321ppgsc2v.qci0000644001335200001440000000413110250460734023634 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Na 0 0  0.90
  H  0 0 -0.90

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
3-21++G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscf6311gc2v.in0000644001335200001440000000263510250460734023037 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Na     [     0.000000000000     0.000000000000     0.900000000000 ]
     H     [     0.000000000000     0.000000000000    -0.900000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscf6311gc2v.out0000644001335200001440000002011410250460734023230 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n119
  Start Time: Sun Jan  9 18:48:09 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.67303
      Minimum orthogonalization residual = 0.397436
      docc = [ 4 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    3.2338609661

                      2662 integrals
      iter     1 energy = -159.8261151657 delta = 5.83684e-01
                      2661 integrals
      iter     2 energy = -160.2975789536 delta = 1.66187e-01
                      2662 integrals
      iter     3 energy = -160.3090372439 delta = 2.83656e-02
                      2661 integrals
      iter     4 energy = -160.3098783645 delta = 8.07536e-03
                      2662 integrals
      iter     5 energy = -160.3099528514 delta = 2.64234e-03
                      2661 integrals
      iter     6 energy = -160.3099560937 delta = 7.03002e-04
                      2662 integrals
      iter     7 energy = -160.3099560473 delta = 1.63236e-05
                      2662 integrals
      iter     8 energy = -160.3099560473 delta = 1.46274e-06

      HOMO is     4  A1 =  -0.092369
      LUMO is     5  A1 =   0.456627

      total scf energy = -160.3099560473

      Projecting the guess density.

        The number of electrons in the guess density = 12
        Using symmetric orthogonalization.
        n(basis):            14     0     5     5
        Maximum orthogonalization residual = 3.61859
        Minimum orthogonalization residual = 0.0425376
        The number of electrons in the projected density = 11.9614

  docc = [ 4 0 1 1 ]
  nbasis = 24

  Molecular formula HNa

  MPQC options:
    matrixkit     = 
    filename      = basis2_nahscf6311gc2v
    restart_file  = basis2_nahscf6311gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 45841 bytes
  integral cache = 31949359 bytes
  nuclear repulsion energy =    3.2338609661

                 45506 integrals
  iter     1 energy = -162.1052314965 delta = 1.67903e-01
                 48574 integrals
  iter     2 energy = -162.3689683968 delta = 4.32024e-02
                 47121 integrals
  iter     3 energy = -162.3748622100 delta = 1.10620e-02
                 49591 integrals
  iter     4 energy = -162.3754183989 delta = 2.98695e-03
                 46921 integrals
  iter     5 energy = -162.3755129356 delta = 1.96209e-03
                 45208 integrals
  iter     6 energy = -162.3755203403 delta = 5.44534e-04
                 50231 integrals
  iter     7 energy = -162.3755205926 delta = 9.33356e-05
                 46351 integrals
  iter     8 energy = -162.3755206119 delta = 1.68058e-05
                 50433 integrals
  iter     9 energy = -162.3755206150 delta = 2.65267e-06
                 46212 integrals
  iter    10 energy = -162.3755206150 delta = 3.03692e-07
                 50444 integrals
  iter    11 energy = -162.3755206150 delta = 5.58585e-08

  HOMO is     4  A1 =  -0.277408
  LUMO is     5  A1 =  -0.001865

  total scf energy = -162.3755206150

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Na   0.0000000000   0.0000000000  -0.0137018491
       2   H   0.0000000000   0.0000000000   0.0137018491
Value of the MolecularEnergy: -162.3755206150


  Gradient of the MolecularEnergy:
      1   -0.0137018491

  Function Parameters:
    value_accuracy    = 3.811952e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.811952e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HNa
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Na [    0.0000000000     0.0000000000     0.9000000000]
         2     H [    0.0000000000     0.0000000000    -0.9000000000]
      }
    )
    Atomic Masses:
       22.98977    1.00783

    Bonds:
      STRE       s1     1.80000    1    2         Na-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 24
    nshell = 14
    nprim  = 27
    name = "6-311G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Na    0.772360  4.219960  6.007680
      2    H   -0.772360  1.772360

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 6
    docc = [ 4 0 1 1 ]

  The following keywords in "basis2_nahscf6311gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.35 0.35
  NAO:                        0.02 0.02
  calc:                       0.23 0.22
    compute gradient:         0.06 0.06
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.05 0.05
        contribution:         0.04 0.03
          start thread:       0.04 0.03
          stop thread:        0.00 0.00
        setup:                0.01 0.02
    vector:                   0.17 0.16
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.01
      fock:                   0.14 0.14
        accum:                0.00 0.00
        ao_gmat:              0.08 0.10
          start thread:       0.08 0.10
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.03 0.02
        sum:                  0.00 0.00
        symm:                 0.03 0.02
  input:                      0.10 0.11
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sun Jan  9 18:48:09 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscf6311gc2v.qci0000644001335200001440000000412710250460735023204 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Na 0 0  0.90
  H  0 0 -0.90

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-311G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscf6311gsc2v.in0000644001335200001440000000263610250460735023224 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Na     [     0.000000000000     0.000000000000     0.900000000000 ]
     H     [     0.000000000000     0.000000000000    -0.900000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscf6311gsc2v.out0000644001335200001440000002014510250460735023420 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n88
  Start Time: Sun Jan  9 18:47:43 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.67303
      Minimum orthogonalization residual = 0.397436
      docc = [ 4 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    3.2338609661

                      2662 integrals
      iter     1 energy = -159.8261151657 delta = 5.83684e-01
                      2661 integrals
      iter     2 energy = -160.2975789536 delta = 1.66187e-01
                      2662 integrals
      iter     3 energy = -160.3090372439 delta = 2.83656e-02
                      2661 integrals
      iter     4 energy = -160.3098783645 delta = 8.07536e-03
                      2662 integrals
      iter     5 energy = -160.3099528514 delta = 2.64234e-03
                      2661 integrals
      iter     6 energy = -160.3099560937 delta = 7.03002e-04
                      2662 integrals
      iter     7 energy = -160.3099560473 delta = 1.63236e-05
                      2662 integrals
      iter     8 energy = -160.3099560473 delta = 1.46274e-06

      HOMO is     4  A1 =  -0.092369
      LUMO is     5  A1 =   0.456627

      total scf energy = -160.3099560473

      Projecting the guess density.

        The number of electrons in the guess density = 12
        Using symmetric orthogonalization.
        n(basis):            16     1     6     6
        Maximum orthogonalization residual = 3.69139
        Minimum orthogonalization residual = 0.0413363
        The number of electrons in the projected density = 11.9615

  docc = [ 4 0 1 1 ]
  nbasis = 29

  Molecular formula HNa

  MPQC options:
    matrixkit     = 
    filename      = basis2_nahscf6311gsc2v
    restart_file  = basis2_nahscf6311gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 124680 bytes
  integral cache = 31868360 bytes
  nuclear repulsion energy =    3.2338609661

                 94524 integrals
  iter     1 energy = -162.1060719533 delta = 1.39370e-01
                103260 integrals
  iter     2 energy = -162.3704366790 delta = 3.58593e-02
                 99846 integrals
  iter     3 energy = -162.3763331794 delta = 9.03756e-03
                106249 integrals
  iter     4 energy = -162.3768957045 delta = 2.48043e-03
                101565 integrals
  iter     5 energy = -162.3769932248 delta = 1.63817e-03
                 98084 integrals
  iter     6 energy = -162.3770012679 delta = 4.82248e-04
                107454 integrals
  iter     7 energy = -162.3770016468 delta = 8.02337e-05
                100253 integrals
  iter     8 energy = -162.3770016673 delta = 1.38878e-05
                107603 integrals
  iter     9 energy = -162.3770016685 delta = 2.05426e-06
                 97394 integrals
  iter    10 energy = -162.3770016685 delta = 2.41538e-07
                107619 integrals
  iter    11 energy = -162.3770016685 delta = 4.42197e-08

  HOMO is     4  A1 =  -0.277523
  LUMO is     5  A1 =  -0.001451

  total scf energy = -162.3770016685

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Na   0.0000000000   0.0000000000  -0.0138047297
       2   H   0.0000000000   0.0000000000   0.0138047297
Value of the MolecularEnergy: -162.3770016685


  Gradient of the MolecularEnergy:
      1   -0.0138047297

  Function Parameters:
    value_accuracy    = 2.067438e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.067438e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HNa
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Na [    0.0000000000     0.0000000000     0.9000000000]
         2     H [    0.0000000000     0.0000000000    -0.9000000000]
      }
    )
    Atomic Masses:
       22.98977    1.00783

    Bonds:
      STRE       s1     1.80000    1    2         Na-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 29
    nshell = 15
    nprim  = 28
    name = "6-311G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Na    0.774709  4.216314  6.008834  0.000143
      2    H   -0.774709  1.774709

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 6
    docc = [ 4 0 1 1 ]

  The following keywords in "basis2_nahscf6311gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.45 0.45
  NAO:                        0.02 0.02
  calc:                       0.32 0.32
    compute gradient:         0.08 0.08
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.07 0.07
        contribution:         0.04 0.05
          start thread:       0.04 0.05
          stop thread:        0.00 0.00
        setup:                0.03 0.02
    vector:                   0.24 0.24
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.20 0.21
        accum:                0.00 0.00
        ao_gmat:              0.17 0.16
          start thread:       0.17 0.16
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.03
  input:                      0.11 0.11
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sun Jan  9 18:47:43 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscf6311gsc2v.qci0000644001335200001440000000413010250460735023361 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Na 0 0  0.90
  H  0 0 -0.90

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-311G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscf6311gssc2v.in0000644001335200001440000000263710250460735023410 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Na     [     0.000000000000     0.000000000000     0.900000000000 ]
     H     [     0.000000000000     0.000000000000    -0.900000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscf6311gssc2v.out0000644001335200001440000002016410250460735023604 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n98
  Start Time: Sun Jan  9 18:48:56 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311gSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.67303
      Minimum orthogonalization residual = 0.397436
      docc = [ 4 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    3.2338609661

                      2662 integrals
      iter     1 energy = -159.8261151657 delta = 5.83684e-01
                      2661 integrals
      iter     2 energy = -160.2975789536 delta = 1.66187e-01
                      2662 integrals
      iter     3 energy = -160.3090372439 delta = 2.83656e-02
                      2661 integrals
      iter     4 energy = -160.3098783645 delta = 8.07536e-03
                      2662 integrals
      iter     5 energy = -160.3099528514 delta = 2.64234e-03
                      2661 integrals
      iter     6 energy = -160.3099560937 delta = 7.03002e-04
                      2662 integrals
      iter     7 energy = -160.3099560473 delta = 1.63236e-05
                      2662 integrals
      iter     8 energy = -160.3099560473 delta = 1.46274e-06

      HOMO is     4  A1 =  -0.092369
      LUMO is     5  A1 =   0.456627

      total scf energy = -160.3099560473

      Projecting the guess density.

        The number of electrons in the guess density = 12
        Using symmetric orthogonalization.
        n(basis):            17     1     7     7
        Maximum orthogonalization residual = 3.69978
        Minimum orthogonalization residual = 0.0400559
        The number of electrons in the projected density = 11.9618

  docc = [ 4 0 1 1 ]
  nbasis = 32

  Molecular formula HNa

  MPQC options:
    matrixkit     = 
    filename      = basis2_nahscf6311gssc2v
    restart_file  = basis2_nahscf6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 127896 bytes
  integral cache = 31863656 bytes
  nuclear repulsion energy =    3.2338609661

                134021 integrals
  iter     1 energy = -162.1072144808 delta = 1.26471e-01
                149415 integrals
  iter     2 energy = -162.3708500912 delta = 3.25344e-02
                143910 integrals
  iter     3 energy = -162.3766821068 delta = 8.06749e-03
                154465 integrals
  iter     4 energy = -162.3772376215 delta = 2.22423e-03
                147021 integrals
  iter     5 energy = -162.3773337173 delta = 1.47862e-03
                141083 integrals
  iter     6 energy = -162.3773414055 delta = 4.25028e-04
                156537 integrals
  iter     7 energy = -162.3773417666 delta = 7.06907e-05
                144971 integrals
  iter     8 energy = -162.3773417868 delta = 1.24824e-05
                156767 integrals
  iter     9 energy = -162.3773417884 delta = 1.86370e-06
                140685 integrals
  iter    10 energy = -162.3773417884 delta = 2.24427e-07
                156783 integrals
  iter    11 energy = -162.3773417884 delta = 4.10331e-08

  HOMO is     4  A1 =  -0.277456
  LUMO is     5  A1 =  -0.001390

  total scf energy = -162.3773417884

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Na   0.0000000000   0.0000000000  -0.0136244095
       2   H   0.0000000000   0.0000000000   0.0136244095
Value of the MolecularEnergy: -162.3773417884


  Gradient of the MolecularEnergy:
      1   -0.0136244095

  Function Parameters:
    value_accuracy    = 1.953307e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.953307e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HNa
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Na [    0.0000000000     0.0000000000     0.9000000000]
         2     H [    0.0000000000     0.0000000000    -0.9000000000]
      }
    )
    Atomic Masses:
       22.98977    1.00783

    Bonds:
      STRE       s1     1.80000    1    2         Na-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 32
    nshell = 16
    nprim  = 29
    name = "6-311G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Na    0.776781  4.216120  6.006963  0.000136
      2    H   -0.776781  1.774971  0.001810

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 6
    docc = [ 4 0 1 1 ]

  The following keywords in "basis2_nahscf6311gssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.56 0.57
  NAO:                        0.02 0.02
  calc:                       0.43 0.43
    compute gradient:         0.13 0.13
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.12 0.11
        contribution:         0.09 0.09
          start thread:       0.09 0.09
          stop thread:        0.00 0.00
        setup:                0.03 0.02
    vector:                   0.30 0.30
      density:                0.02 0.00
      evals:                  0.00 0.01
      extrap:                 0.00 0.01
      fock:                   0.28 0.27
        accum:                0.00 0.00
        ao_gmat:              0.22 0.21
          start thread:       0.22 0.21
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.04 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.03
  input:                      0.11 0.11
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:48:57 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscf6311gssc2v.qci0000644001335200001440000000413110250460735023545 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Na 0 0  0.90
  H  0 0 -0.90

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-311G**
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscf631gc2v.in0000644001335200001440000000263410250460735022756 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Na     [     0.000000000000     0.000000000000     0.900000000000 ]
     H     [     0.000000000000     0.000000000000    -0.900000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscf631gc2v.out0000644001335200001440000001775210250460735023166 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n106
  Start Time: Sun Jan  9 18:48:13 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.67303
      Minimum orthogonalization residual = 0.397436
      docc = [ 4 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    3.2338609661

                      2662 integrals
      iter     1 energy = -159.8261151657 delta = 5.83684e-01
                      2661 integrals
      iter     2 energy = -160.2975789536 delta = 1.66187e-01
                      2662 integrals
      iter     3 energy = -160.3090372439 delta = 2.83656e-02
                      2661 integrals
      iter     4 energy = -160.3098783645 delta = 8.07536e-03
                      2662 integrals
      iter     5 energy = -160.3099528514 delta = 2.64234e-03
                      2661 integrals
      iter     6 energy = -160.3099560937 delta = 7.03002e-04
                      2662 integrals
      iter     7 energy = -160.3099560473 delta = 1.63236e-05
                      2662 integrals
      iter     8 energy = -160.3099560473 delta = 1.46274e-06

      HOMO is     4  A1 =  -0.092369
      LUMO is     5  A1 =   0.456627

      total scf energy = -160.3099560473

      Projecting the guess density.

        The number of electrons in the guess density = 12
        Using symmetric orthogonalization.
        n(basis):             9     0     3     3
        Maximum orthogonalization residual = 2.82239
        Minimum orthogonalization residual = 0.103644
        The number of electrons in the projected density = 11.9051

  docc = [ 4 0 1 1 ]
  nbasis = 15

  Molecular formula HNa

  MPQC options:
    matrixkit     = 
    filename      = basis2_nahscf631gc2v
    restart_file  = basis2_nahscf631gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 30301 bytes
  integral cache = 31967779 bytes
  nuclear repulsion energy =    3.2338609661

                 10243 integrals
  iter     1 energy = -162.2218279571 delta = 4.27465e-01
                 10356 integrals
  iter     2 energy = -162.3672249721 delta = 5.90028e-02
                 10257 integrals
  iter     3 energy = -162.3693127078 delta = 1.34664e-02
                 10364 integrals
  iter     4 energy = -162.3695861245 delta = 5.41552e-03
                 10206 integrals
  iter     5 energy = -162.3696006296 delta = 9.77512e-04
                 10365 integrals
  iter     6 energy = -162.3696012109 delta = 1.37628e-04
                 10293 integrals
  iter     7 energy = -162.3696012316 delta = 2.69561e-05
                 10365 integrals
  iter     8 energy = -162.3696012348 delta = 2.45157e-06
                 10365 integrals
  iter     9 energy = -162.3696012348 delta = 4.77569e-08
                 10275 integrals
  iter    10 energy = -162.3696012348 delta = 1.23007e-08

  HOMO is     4  A1 =  -0.276776
  LUMO is     5  A1 =   0.001852

  total scf energy = -162.3696012348

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Na   0.0000000000   0.0000000000  -0.0136440600
       2   H   0.0000000000   0.0000000000   0.0136440600
Value of the MolecularEnergy: -162.3696012348


  Gradient of the MolecularEnergy:
      1   -0.0136440600

  Function Parameters:
    value_accuracy    = 2.323360e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.323360e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HNa
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Na [    0.0000000000     0.0000000000     0.9000000000]
         2     H [    0.0000000000     0.0000000000    -0.9000000000]
      }
    )
    Atomic Masses:
       22.98977    1.00783

    Bonds:
      STRE       s1     1.80000    1    2         Na-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 15
    nshell = 6
    nprim  = 20
    name = "6-31G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Na    0.661156  4.317615  6.021229
      2    H   -0.661156  1.661156

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 6
    docc = [ 4 0 1 1 ]

  The following keywords in "basis2_nahscf631gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.30 0.30
  NAO:                        0.00 0.01
  calc:                       0.20 0.20
    compute gradient:         0.07 0.07
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.07 0.06
        contribution:         0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        setup:                0.05 0.05
    vector:                   0.13 0.12
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.02 0.01
      fock:                   0.09 0.10
        accum:                0.00 0.00
        ao_gmat:              0.06 0.08
          start thread:       0.06 0.08
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.03 0.01
  input:                      0.10 0.10
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.02 0.00
          start thread:       0.02 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sun Jan  9 18:48:13 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscf631gc2v.qci0000644001335200001440000000412610250460735023122 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Na 0 0  0.90
  H  0 0 -0.90

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscf631gsc2v.in0000644001335200001440000000263510250460735023142 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Na     [     0.000000000000     0.000000000000     0.900000000000 ]
     H     [     0.000000000000     0.000000000000    -0.900000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscf631gsc2v.out0000644001335200001440000002000510250460735023332 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n84
  Start Time: Sun Jan  9 18:48:21 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.67303
      Minimum orthogonalization residual = 0.397436
      docc = [ 4 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    3.2338609661

                      2662 integrals
      iter     1 energy = -159.8261151657 delta = 5.83684e-01
                      2661 integrals
      iter     2 energy = -160.2975789536 delta = 1.66187e-01
                      2662 integrals
      iter     3 energy = -160.3090372439 delta = 2.83656e-02
                      2661 integrals
      iter     4 energy = -160.3098783645 delta = 8.07536e-03
                      2662 integrals
      iter     5 energy = -160.3099528514 delta = 2.64234e-03
                      2661 integrals
      iter     6 energy = -160.3099560937 delta = 7.03002e-04
                      2662 integrals
      iter     7 energy = -160.3099560473 delta = 1.63236e-05
                      2662 integrals
      iter     8 energy = -160.3099560473 delta = 1.46274e-06

      HOMO is     4  A1 =  -0.092369
      LUMO is     5  A1 =   0.456627

      total scf energy = -160.3099560473

      Projecting the guess density.

        The number of electrons in the guess density = 12
        Using symmetric orthogonalization.
        n(basis):            12     1     4     4
        Maximum orthogonalization residual = 3.89898
        Minimum orthogonalization residual = 0.00958235
        The number of electrons in the projected density = 11.9125

  docc = [ 4 0 1 1 ]
  nbasis = 21

  Molecular formula HNa

  MPQC options:
    matrixkit     = 
    filename      = basis2_nahscf631gsc2v
    restart_file  = basis2_nahscf631gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 122628 bytes
  integral cache = 31873676 bytes
  nuclear repulsion energy =    3.2338609661

                 37190 integrals
  iter     1 energy = -162.2213039562 delta = 3.06493e-01
                 37256 integrals
  iter     2 energy = -162.3683444062 delta = 5.13700e-02
                 37153 integrals
  iter     3 energy = -162.3707602851 delta = 5.76482e-03
                 37257 integrals
  iter     4 energy = -162.3710417651 delta = 2.64086e-03
                 37181 integrals
  iter     5 energy = -162.3710725275 delta = 1.36885e-03
                 37257 integrals
  iter     6 energy = -162.3710735584 delta = 1.86222e-04
                 37175 integrals
  iter     7 energy = -162.3710736001 delta = 2.36255e-05
                 37257 integrals
  iter     8 energy = -162.3710736008 delta = 4.35366e-06
                 37257 integrals
  iter     9 energy = -162.3710736008 delta = 2.27183e-07
                 37065 integrals
  iter    10 energy = -162.3710736008 delta = 2.40466e-08

  HOMO is     4  A1 =  -0.276756
  LUMO is     5  A1 =   0.001590

  total scf energy = -162.3710736008

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Na   0.0000000000   0.0000000000  -0.0135274363
       2   H   0.0000000000   0.0000000000   0.0135274363
Value of the MolecularEnergy: -162.3710736008


  Gradient of the MolecularEnergy:
      1   -0.0135274363

  Function Parameters:
    value_accuracy    = 3.111140e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.111140e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HNa
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Na [    0.0000000000     0.0000000000     0.9000000000]
         2     H [    0.0000000000     0.0000000000    -0.9000000000]
      }
    )
    Atomic Masses:
       22.98977    1.00783

    Bonds:
      STRE       s1     1.80000    1    2         Na-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 21
    nshell = 7
    nprim  = 21
    name = "6-31G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Na    0.664740  4.313040  6.022091  0.000129
      2    H   -0.664740  1.664740

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 6
    docc = [ 4 0 1 1 ]

  The following keywords in "basis2_nahscf631gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.36 0.36
  NAO:                        0.01 0.01
  calc:                       0.24 0.25
    compute gradient:         0.08 0.08
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.08 0.08
        contribution:         0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        setup:                0.06 0.05
    vector:                   0.16 0.16
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.01
      fock:                   0.14 0.13
        accum:                0.00 0.00
        ao_gmat:              0.10 0.11
          start thread:       0.10 0.10
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.03 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.11 0.10
    vector:                   0.03 0.03
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sun Jan  9 18:48:21 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscf631gsc2v.qci0000644001335200001440000000412710250460735023306 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Na 0 0  0.90
  H  0 0 -0.90

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscf631gssc2v.in0000644001335200001440000000263610250460735023326 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Na     [     0.000000000000     0.000000000000     0.900000000000 ]
     H     [     0.000000000000     0.000000000000    -0.900000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscf631gssc2v.out0000644001335200001440000002002410250460735023516 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n97
  Start Time: Sun Jan  9 18:48:07 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.67303
      Minimum orthogonalization residual = 0.397436
      docc = [ 4 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    3.2338609661

                      2662 integrals
      iter     1 energy = -159.8261151657 delta = 5.83684e-01
                      2661 integrals
      iter     2 energy = -160.2975789536 delta = 1.66187e-01
                      2662 integrals
      iter     3 energy = -160.3090372439 delta = 2.83656e-02
                      2661 integrals
      iter     4 energy = -160.3098783645 delta = 8.07536e-03
                      2662 integrals
      iter     5 energy = -160.3099528514 delta = 2.64234e-03
                      2661 integrals
      iter     6 energy = -160.3099560937 delta = 7.03002e-04
                      2662 integrals
      iter     7 energy = -160.3099560473 delta = 1.63236e-05
                      2662 integrals
      iter     8 energy = -160.3099560473 delta = 1.46274e-06

      HOMO is     4  A1 =  -0.092369
      LUMO is     5  A1 =   0.456627

      total scf energy = -160.3099560473

      Projecting the guess density.

        The number of electrons in the guess density = 12
        Using symmetric orthogonalization.
        n(basis):            13     1     5     5
        Maximum orthogonalization residual = 3.90378
        Minimum orthogonalization residual = 0.00957807
        The number of electrons in the projected density = 11.9133

  docc = [ 4 0 1 1 ]
  nbasis = 24

  Molecular formula HNa

  MPQC options:
    matrixkit     = 
    filename      = basis2_nahscf631gssc2v
    restart_file  = basis2_nahscf631gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 125052 bytes
  integral cache = 31870148 bytes
  nuclear repulsion energy =    3.2338609661

                 58130 integrals
  iter     1 energy = -162.2209057987 delta = 2.69058e-01
                 59036 integrals
  iter     2 energy = -162.3686707560 delta = 4.49744e-02
                 58474 integrals
  iter     3 energy = -162.3710206898 delta = 4.89455e-03
                 59277 integrals
  iter     4 energy = -162.3712914484 delta = 2.26530e-03
                 58715 integrals
  iter     5 energy = -162.3713200638 delta = 1.13278e-03
                 59289 integrals
  iter     6 energy = -162.3713212521 delta = 1.83720e-04
                 58256 integrals
  iter     7 energy = -162.3713212919 delta = 1.97287e-05
                 59289 integrals
  iter     8 energy = -162.3713212928 delta = 3.99288e-06
                 59289 integrals
  iter     9 energy = -162.3713212928 delta = 1.37827e-07
                 58249 integrals
  iter    10 energy = -162.3713212928 delta = 2.60277e-08

  HOMO is     4  A1 =  -0.276710
  LUMO is     5  A1 =   0.001652

  total scf energy = -162.3713212928

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Na   0.0000000000   0.0000000000  -0.0132371714
       2   H   0.0000000000   0.0000000000   0.0132371714
Value of the MolecularEnergy: -162.3713212928


  Gradient of the MolecularEnergy:
      1   -0.0132371714

  Function Parameters:
    value_accuracy    = 3.878644e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.878644e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HNa
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Na [    0.0000000000     0.0000000000     0.9000000000]
         2     H [    0.0000000000     0.0000000000    -0.9000000000]
      }
    )
    Atomic Masses:
       22.98977    1.00783

    Bonds:
      STRE       s1     1.80000    1    2         Na-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 24
    nshell = 8
    nprim  = 22
    name = "6-31G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Na    0.665556  4.313103  6.021234  0.000107
      2    H   -0.665556  1.664719  0.000837

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 6
    docc = [ 4 0 1 1 ]

  The following keywords in "basis2_nahscf631gssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.40 0.41
  NAO:                        0.01 0.01
  calc:                       0.29 0.29
    compute gradient:         0.11 0.11
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.10 0.10
        contribution:         0.05 0.04
          start thread:       0.05 0.04
          stop thread:        0.00 0.00
        setup:                0.05 0.06
    vector:                   0.18 0.18
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.16 0.15
        accum:                0.00 0.00
        ao_gmat:              0.12 0.12
          start thread:       0.12 0.12
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.10 0.11
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sun Jan  9 18:48:08 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscf631gssc2v.qci0000644001335200001440000000413010250460735023463 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Na 0 0  0.90
  H  0 0 -0.90

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31G**
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscf631ppgc2v.in0000644001335200001440000000263610250460735023320 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Na     [     0.000000000000     0.000000000000     0.900000000000 ]
     H     [     0.000000000000     0.000000000000    -0.900000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscf631ppgc2v.out0000644001335200001440000001776510250460735023532 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n119
  Start Time: Sun Jan  9 18:48:10 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPg.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.67303
      Minimum orthogonalization residual = 0.397436
      docc = [ 4 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    3.2338609661

                      2662 integrals
      iter     1 energy = -159.8261151657 delta = 5.83684e-01
                      2661 integrals
      iter     2 energy = -160.2975789536 delta = 1.66187e-01
                      2662 integrals
      iter     3 energy = -160.3090372439 delta = 2.83656e-02
                      2661 integrals
      iter     4 energy = -160.3098783645 delta = 8.07536e-03
                      2662 integrals
      iter     5 energy = -160.3099528514 delta = 2.64234e-03
                      2661 integrals
      iter     6 energy = -160.3099560937 delta = 7.03002e-04
                      2662 integrals
      iter     7 energy = -160.3099560473 delta = 1.63236e-05
                      2662 integrals
      iter     8 energy = -160.3099560473 delta = 1.46274e-06

      HOMO is     4  A1 =  -0.092369
      LUMO is     5  A1 =   0.456627

      total scf energy = -160.3099560473

      Projecting the guess density.

        The number of electrons in the guess density = 12
        Using symmetric orthogonalization.
        n(basis):            12     0     4     4
        Maximum orthogonalization residual = 3.98125
        Minimum orthogonalization residual = 0.0132252
        The number of electrons in the projected density = 11.9077

  docc = [ 4 0 1 1 ]
  nbasis = 20

  Molecular formula HNa

  MPQC options:
    matrixkit     = 
    filename      = basis2_nahscf631ppgc2v
    restart_file  = basis2_nahscf631ppgc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 35036 bytes
  integral cache = 31961604 bytes
  nuclear repulsion energy =    3.2338609661

                 28757 integrals
  iter     1 energy = -162.2233460797 delta = 3.24375e-01
                 28790 integrals
  iter     2 energy = -162.3674291063 delta = 4.55173e-02
                 28712 integrals
  iter     3 energy = -162.3699222659 delta = 1.07005e-02
                 28591 integrals
  iter     4 energy = -162.3702650096 delta = 4.60091e-03
                 28791 integrals
  iter     5 energy = -162.3702905584 delta = 1.42947e-03
                 28791 integrals
  iter     6 energy = -162.3702909626 delta = 1.28107e-04
                 28692 integrals
  iter     7 energy = -162.3702909851 delta = 1.97626e-05
                 28791 integrals
  iter     8 energy = -162.3702909868 delta = 5.31967e-06
                 28791 integrals
  iter     9 energy = -162.3702909868 delta = 2.24011e-07
                 28760 integrals
  iter    10 energy = -162.3702909868 delta = 6.20976e-08

  HOMO is     4  A1 =  -0.277579
  LUMO is     5  A1 =  -0.007896

  total scf energy = -162.3702909868

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Na   0.0000000000   0.0000000000  -0.0145584229
       2   H   0.0000000000   0.0000000000   0.0145584229
Value of the MolecularEnergy: -162.3702909868


  Gradient of the MolecularEnergy:
      1   -0.0145584229

  Function Parameters:
    value_accuracy    = 6.478672e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.478672e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HNa
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Na [    0.0000000000     0.0000000000     0.9000000000]
         2     H [    0.0000000000     0.0000000000    -0.9000000000]
      }
    )
    Atomic Masses:
       22.98977    1.00783

    Bonds:
      STRE       s1     1.80000    1    2         Na-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 20
    nshell = 8
    nprim  = 22
    name = "6-31++G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Na    0.815258  4.179885  6.004857
      2    H   -0.815258  1.815258

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 6
    docc = [ 4 0 1 1 ]

  The following keywords in "basis2_nahscf631ppgc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.34 0.35
  NAO:                        0.01 0.01
  calc:                       0.24 0.24
    compute gradient:         0.08 0.09
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.08 0.08
        contribution:         0.03 0.03
          start thread:       0.03 0.03
          stop thread:        0.00 0.00
        setup:                0.05 0.05
    vector:                   0.16 0.15
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.13 0.13
        accum:                0.00 0.00
        ao_gmat:              0.11 0.10
          start thread:       0.11 0.10
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.09 0.10
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:48:10 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscf631ppgc2v.qci0000644001335200001440000000413010250460735023455 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Na 0 0  0.90
  H  0 0 -0.90

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31++G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscf631ppgsc2v.in0000644001335200001440000000263710250460735023504 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Na     [     0.000000000000     0.000000000000     0.900000000000 ]
     H     [     0.000000000000     0.000000000000    -0.900000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscf631ppgsc2v.out0000644001335200001440000002001710250460735023675 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n106
  Start Time: Sun Jan  9 18:48:14 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPgS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.67303
      Minimum orthogonalization residual = 0.397436
      docc = [ 4 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    3.2338609661

                      2662 integrals
      iter     1 energy = -159.8261151657 delta = 5.83684e-01
                      2661 integrals
      iter     2 energy = -160.2975789536 delta = 1.66187e-01
                      2662 integrals
      iter     3 energy = -160.3090372439 delta = 2.83656e-02
                      2661 integrals
      iter     4 energy = -160.3098783645 delta = 8.07536e-03
                      2662 integrals
      iter     5 energy = -160.3099528514 delta = 2.64234e-03
                      2661 integrals
      iter     6 energy = -160.3099560937 delta = 7.03002e-04
                      2662 integrals
      iter     7 energy = -160.3099560473 delta = 1.63236e-05
                      2662 integrals
      iter     8 energy = -160.3099560473 delta = 1.46274e-06

      HOMO is     4  A1 =  -0.092369
      LUMO is     5  A1 =   0.456627

      total scf energy = -160.3099560473

      Projecting the guess density.

        The number of electrons in the guess density = 12
        Using symmetric orthogonalization.
        n(basis):            15     1     5     5
        Maximum orthogonalization residual = 4.9832
        Minimum orthogonalization residual = 0.00560908
        The number of electrons in the projected density = 11.9132

  docc = [ 4 0 1 1 ]
  nbasis = 26

  Molecular formula HNa

  MPQC options:
    matrixkit     = 
    filename      = basis2_nahscf631ppgsc2v
    restart_file  = basis2_nahscf631ppgsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 127589 bytes
  integral cache = 31866795 bytes
  nuclear repulsion energy =    3.2338609661

                 79320 integrals
  iter     1 energy = -162.2227855908 delta = 2.48711e-01
                 79334 integrals
  iter     2 energy = -162.3688040194 delta = 4.17030e-02
                 79211 integrals
  iter     3 energy = -162.3715574107 delta = 5.53211e-03
                 79335 integrals
  iter     4 energy = -162.3719078687 delta = 2.74429e-03
                 79231 integrals
  iter     5 energy = -162.3719501851 delta = 1.42557e-03
                 79335 integrals
  iter     6 energy = -162.3719510477 delta = 1.84514e-04
                 79129 integrals
  iter     7 energy = -162.3719510710 delta = 2.28566e-05
                 79335 integrals
  iter     8 energy = -162.3719510705 delta = 1.98826e-06
                 79224 integrals
  iter     9 energy = -162.3719510705 delta = 4.67812e-07
                 79335 integrals
  iter    10 energy = -162.3719510705 delta = 6.71861e-08

  HOMO is     4  A1 =  -0.277675
  LUMO is     5  A1 =  -0.007595

  total scf energy = -162.3719510705

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Na   0.0000000000   0.0000000000  -0.0144897515
       2   H   0.0000000000   0.0000000000   0.0144897515
Value of the MolecularEnergy: -162.3719510705


  Gradient of the MolecularEnergy:
      1   -0.0144897515

  Function Parameters:
    value_accuracy    = 6.344587e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.344587e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HNa
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Na [    0.0000000000     0.0000000000     0.9000000000]
         2     H [    0.0000000000     0.0000000000    -0.9000000000]
      }
    )
    Atomic Masses:
       22.98977    1.00783

    Bonds:
      STRE       s1     1.80000    1    2         Na-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 26
    nshell = 9
    nprim  = 23
    name = "6-31++G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Na    0.819496  4.174661  6.004618  0.001225
      2    H   -0.819496  1.819496

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 6
    docc = [ 4 0 1 1 ]

  The following keywords in "basis2_nahscf631ppgsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.42 0.43
  NAO:                        0.02 0.01
  calc:                       0.30 0.30
    compute gradient:         0.10 0.11
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.09 0.10
        contribution:         0.03 0.04
          start thread:       0.03 0.04
          stop thread:        0.00 0.00
        setup:                0.06 0.06
    vector:                   0.20 0.20
      density:                0.01 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.17 0.17
        accum:                0.00 0.00
        ao_gmat:              0.12 0.13
          start thread:       0.12 0.13
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.10 0.11
    vector:                   0.02 0.03
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:48:15 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscf631ppgsc2v.qci0000644001335200001440000000413110250460735023641 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Na 0 0  0.90
  H  0 0 -0.90

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31++G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscf631ppgssc2v.in0000644001335200001440000000264010250460735023661 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Na     [     0.000000000000     0.000000000000     0.900000000000 ]
     H     [     0.000000000000     0.000000000000    -0.900000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscf631ppgssc2v.out0000644001335200001440000002003610250460735024061 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n88
  Start Time: Sun Jan  9 18:47:44 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPgSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.67303
      Minimum orthogonalization residual = 0.397436
      docc = [ 4 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    3.2338609661

                      2662 integrals
      iter     1 energy = -159.8261151657 delta = 5.83684e-01
                      2661 integrals
      iter     2 energy = -160.2975789536 delta = 1.66187e-01
                      2662 integrals
      iter     3 energy = -160.3090372439 delta = 2.83656e-02
                      2661 integrals
      iter     4 energy = -160.3098783645 delta = 8.07536e-03
                      2662 integrals
      iter     5 energy = -160.3099528514 delta = 2.64234e-03
                      2661 integrals
      iter     6 energy = -160.3099560937 delta = 7.03002e-04
                      2662 integrals
      iter     7 energy = -160.3099560473 delta = 1.63236e-05
                      2662 integrals
      iter     8 energy = -160.3099560473 delta = 1.46274e-06

      HOMO is     4  A1 =  -0.092369
      LUMO is     5  A1 =   0.456627

      total scf energy = -160.3099560473

      Projecting the guess density.

        The number of electrons in the guess density = 12
        Using symmetric orthogonalization.
        n(basis):            16     1     6     6
        Maximum orthogonalization residual = 4.98567
        Minimum orthogonalization residual = 0.00560881
        The number of electrons in the projected density = 11.914

  docc = [ 4 0 1 1 ]
  nbasis = 29

  Molecular formula HNa

  MPQC options:
    matrixkit     = 
    filename      = basis2_nahscf631ppgssc2v
    restart_file  = basis2_nahscf631ppgssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 130239 bytes
  integral cache = 31862801 bytes
  nuclear repulsion energy =    3.2338609661

                115953 integrals
  iter     1 energy = -162.2224962896 delta = 2.23523e-01
                116969 integrals
  iter     2 energy = -162.3691346332 delta = 3.74884e-02
                116431 integrals
  iter     3 energy = -162.3718079623 delta = 4.87097e-03
                117465 integrals
  iter     4 energy = -162.3721461506 delta = 2.40719e-03
                116741 integrals
  iter     5 energy = -162.3721849199 delta = 1.19139e-03
                117522 integrals
  iter     6 energy = -162.3721858647 delta = 1.74907e-04
                115941 integrals
  iter     7 energy = -162.3721858852 delta = 1.93336e-05
                117558 integrals
  iter     8 energy = -162.3721858847 delta = 2.03247e-06
                116478 integrals
  iter     9 energy = -162.3721858847 delta = 4.13962e-07
                117558 integrals
  iter    10 energy = -162.3721858847 delta = 5.42078e-08

  HOMO is     4  A1 =  -0.277625
  LUMO is     5  A1 =  -0.007550

  total scf energy = -162.3721858847

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Na   0.0000000000   0.0000000000  -0.0142041068
       2   H   0.0000000000   0.0000000000   0.0142041068
Value of the MolecularEnergy: -162.3721858847


  Gradient of the MolecularEnergy:
      1   -0.0142041068

  Function Parameters:
    value_accuracy    = 7.793659e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.793659e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HNa
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Na [    0.0000000000     0.0000000000     0.9000000000]
         2     H [    0.0000000000     0.0000000000    -0.9000000000]
      }
    )
    Atomic Masses:
       22.98977    1.00783

    Bonds:
      STRE       s1     1.80000    1    2         Na-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 29
    nshell = 10
    nprim  = 24
    name = "6-31++G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Na    0.820179  4.174608  6.004359  0.000854
      2    H   -0.820179  1.819346  0.000833

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 6
    docc = [ 4 0 1 1 ]

  The following keywords in "basis2_nahscf631ppgssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.49 0.49
  NAO:                        0.02 0.02
  calc:                       0.37 0.37
    compute gradient:         0.14 0.14
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.13 0.13
        contribution:         0.07 0.07
          start thread:       0.07 0.07
          stop thread:        0.00 0.00
        setup:                0.06 0.06
    vector:                   0.23 0.23
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   0.21 0.20
        accum:                0.00 0.00
        ao_gmat:              0.15 0.16
          start thread:       0.15 0.16
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.03 0.02
        sum:                  0.00 0.00
        symm:                 0.01 0.02
  input:                      0.10 0.10
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:47:44 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscf631ppgssc2v.qci0000644001335200001440000000413210250460735024025 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Na 0 0  0.90
  H  0 0 -0.90

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31++G**
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscfsto2gc2v.in0000644001335200001440000000263510250460735023335 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Na     [     0.000000000000     0.000000000000     0.900000000000 ]
     H     [     0.000000000000     0.000000000000    -0.900000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-2G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscfsto2gc2v.out0000644001335200001440000001762110250460735023537 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n98
  Start Time: Sun Jan  9 18:48:58 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-2g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.67303
      Minimum orthogonalization residual = 0.397436
      docc = [ 4 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    3.2338609661

                      2662 integrals
      iter     1 energy = -159.8261151657 delta = 5.83684e-01
                      2661 integrals
      iter     2 energy = -160.2975789536 delta = 1.66187e-01
                      2662 integrals
      iter     3 energy = -160.3090372439 delta = 2.83656e-02
                      2661 integrals
      iter     4 energy = -160.3098783645 delta = 8.07536e-03
                      2662 integrals
      iter     5 energy = -160.3099528514 delta = 2.64234e-03
                      2661 integrals
      iter     6 energy = -160.3099560937 delta = 7.03002e-04
                      2662 integrals
      iter     7 energy = -160.3099560473 delta = 1.63236e-05
                      2662 integrals
      iter     8 energy = -160.3099560473 delta = 1.46274e-06

      HOMO is     4  A1 =  -0.092369
      LUMO is     5  A1 =   0.456627

      total scf energy = -160.3099560473

      Projecting the guess density.

        The number of electrons in the guess density = 12
        Using symmetric orthogonalization.
        n(basis):             6     0     2     2
        Maximum orthogonalization residual = 1.6721
        Minimum orthogonalization residual = 0.379856
        The number of electrons in the projected density = 11.8914

  docc = [ 4 0 1 1 ]
  nbasis = 10

  Molecular formula HNa

  MPQC options:
    matrixkit     = 
    filename      = basis2_nahscfsto2gc2v
    restart_file  = basis2_nahscfsto2gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 11458 bytes
  integral cache = 31987662 bytes
  nuclear repulsion energy =    3.2338609661

                  2662 integrals
  iter     1 energy = -155.5860597895 delta = 6.32993e-01
                  2662 integrals
  iter     2 energy = -155.6644376078 delta = 9.91954e-02
                  2653 integrals
  iter     3 energy = -155.6650923675 delta = 1.04594e-02
                  2662 integrals
  iter     4 energy = -155.6651174104 delta = 9.82445e-04
                  2661 integrals
  iter     5 energy = -155.6651191355 delta = 3.93419e-04
                  2661 integrals
  iter     6 energy = -155.6651192210 delta = 1.05200e-04
                  2662 integrals
  iter     7 energy = -155.6651192307 delta = 6.10965e-06
                  2662 integrals
  iter     8 energy = -155.6651192307 delta = 2.92747e-07
                  2657 integrals
  iter     9 energy = -155.6651192307 delta = 3.55019e-08

  HOMO is     4  A1 =  -0.232464
  LUMO is     5  A1 =   0.165657

  total scf energy = -155.6651192307

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Na   0.0000000000   0.0000000000   0.0096094817
       2   H   0.0000000000   0.0000000000  -0.0096094817
Value of the MolecularEnergy: -155.6651192307


  Gradient of the MolecularEnergy:
      1    0.0096094817

  Function Parameters:
    value_accuracy    = 3.499853e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.499853e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HNa
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Na [    0.0000000000     0.0000000000     0.9000000000]
         2     H [    0.0000000000     0.0000000000    -0.9000000000]
      }
    )
    Atomic Masses:
       22.98977    1.00783

    Bonds:
      STRE       s1     1.80000    1    2         Na-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 10
    nshell = 4
    nprim  = 8
    name = "STO-2G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Na    0.276528  4.673066  6.050406
      2    H   -0.276528  1.276528

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 6
    docc = [ 4 0 1 1 ]

  The following keywords in "basis2_nahscfsto2gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.13 0.13
  NAO:                        0.01 0.00
  calc:                       0.03 0.04
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.02 0.03
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.00 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.09 0.09
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:48:58 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscfsto2gc2v.qci0000644001335200001440000000412710250460735023501 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Na 0 0  0.90
  H  0 0 -0.90

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
STO-2G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscfsto3gc2v.in0000644001335200001440000000263510250460735023336 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Na     [     0.000000000000     0.000000000000     0.900000000000 ]
     H     [     0.000000000000     0.000000000000    -0.900000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscfsto3gc2v.out0000644001335200001440000001625110250460735023536 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n84
  Start Time: Sun Jan  9 18:48:22 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.67303
      Minimum orthogonalization residual = 0.397436
      docc = [ 4 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):             6     0     2     2
  Maximum orthogonalization residual = 1.67303
  Minimum orthogonalization residual = 0.397436
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    3.2338609661

                      2662 integrals
      iter     1 energy = -159.8261151657 delta = 5.83684e-01
                      2661 integrals
      iter     2 energy = -160.2975789536 delta = 1.66187e-01
                      2662 integrals
      iter     3 energy = -160.3090372439 delta = 2.83656e-02
                      2661 integrals
      iter     4 energy = -160.3098783645 delta = 8.07536e-03
                      2662 integrals
      iter     5 energy = -160.3099528514 delta = 2.64234e-03
                      2661 integrals
      iter     6 energy = -160.3099560937 delta = 7.03002e-04
                      2662 integrals
      iter     7 energy = -160.3099560473 delta = 1.63236e-05
                      2662 integrals
      iter     8 energy = -160.3099560473 delta = 1.46274e-06

      HOMO is     4  A1 =  -0.092369
      LUMO is     5  A1 =   0.456627

      total scf energy = -160.3099560473

  docc = [ 4 0 1 1 ]
  nbasis = 10

  Molecular formula HNa

  MPQC options:
    matrixkit     = 
    filename      = basis2_nahscfsto3gc2v
    restart_file  = basis2_nahscfsto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15938 bytes
  integral cache = 31983182 bytes
  nuclear repulsion energy =    3.2338609661

                  2662 integrals
  iter     1 energy = -160.3099560473 delta = 6.11975e-01
                  2662 integrals
  iter     2 energy = -160.3099560473 delta = 2.64081e-08
                  2661 integrals
  iter     3 energy = -160.3099560473 delta = 1.15286e-08

  HOMO is     4  A1 =  -0.092369
  LUMO is     5  A1 =   0.456627

  total scf energy = -160.3099560473

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Na   0.0000000000   0.0000000000   0.0387569365
       2   H   0.0000000000   0.0000000000  -0.0387569365
Value of the MolecularEnergy: -160.3099560473


  Gradient of the MolecularEnergy:
      1    0.0387569365

  Function Parameters:
    value_accuracy    = 1.486163e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.486163e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HNa
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Na [    0.0000000000     0.0000000000     0.9000000000]
         2     H [    0.0000000000     0.0000000000    -0.9000000000]
      }
    )
    Atomic Masses:
       22.98977    1.00783

    Bonds:
      STRE       s1     1.80000    1    2         Na-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 10
    nshell = 4
    nprim  = 12
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Na    0.768338  4.204675  6.026987
      2    H   -0.768338  1.768338

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 6
    docc = [ 4 0 1 1 ]

  The following keywords in "basis2_nahscfsto3gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.11 0.13
  NAO:                        0.00 0.00
  calc:                       0.03 0.03
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.01
    vector:                   0.01 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00
  input:                      0.08 0.09
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.01
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sun Jan  9 18:48:22 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscfsto3gc2v.qci0000644001335200001440000000412710250460735023502 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Na 0 0  0.90
  H  0 0 -0.90

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
STO-3G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscfsto3gsc2v.in0000644001335200001440000000263610250460735023522 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Na     [     0.000000000000     0.000000000000     0.900000000000 ]
     H     [     0.000000000000     0.000000000000    -0.900000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscfsto3gsc2v.out0000644001335200001440000002027110250460735023716 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n97
  Start Time: Sun Jan  9 18:48:09 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-3gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.67303
      Minimum orthogonalization residual = 0.397436
      docc = [ 4 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    3.2338609661

                      2662 integrals
      iter     1 energy = -159.8261151657 delta = 5.83684e-01
                      2661 integrals
      iter     2 energy = -160.2975789536 delta = 1.66187e-01
                      2662 integrals
      iter     3 energy = -160.3090372439 delta = 2.83656e-02
                      2661 integrals
      iter     4 energy = -160.3098783645 delta = 8.07536e-03
                      2662 integrals
      iter     5 energy = -160.3099528514 delta = 2.64234e-03
                      2661 integrals
      iter     6 energy = -160.3099560937 delta = 7.03002e-04
                      2662 integrals
      iter     7 energy = -160.3099560473 delta = 1.63236e-05
                      2662 integrals
      iter     8 energy = -160.3099560473 delta = 1.46274e-06

      HOMO is     4  A1 =  -0.092369
      LUMO is     5  A1 =   0.456627

      total scf energy = -160.3099560473

      Projecting the guess density.

        The number of electrons in the guess density = 12
        Using symmetric orthogonalization.
        n(basis):             8     1     3     3
        Maximum orthogonalization residual = 1.75063
        Minimum orthogonalization residual = 0.313021
        The number of electrons in the projected density = 12

  docc = [ 4 0 1 1 ]
  nbasis = 15

  Molecular formula HNa

  MPQC options:
    matrixkit     = 
    filename      = basis2_nahscfsto3gsc2v
    restart_file  = basis2_nahscfsto3gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 107367 bytes
  integral cache = 31890713 bytes
  nuclear repulsion energy =    3.2338609661

                  8887 integrals
  iter     1 energy = -160.3099560473 delta = 4.14309e-01
                 10982 integrals
  iter     2 energy = -160.3330673126 delta = 3.27879e-02
                 10742 integrals
  iter     3 energy = -160.3382517225 delta = 1.66321e-02
                 10556 integrals
  iter     4 energy = -160.3389063685 delta = 5.76683e-03
                 11212 integrals
  iter     5 energy = -160.3389621447 delta = 2.29162e-03
                 11237 integrals
  iter     6 energy = -160.3389624249 delta = 1.37093e-04
                 10531 integrals
  iter     7 energy = -160.3389624408 delta = 2.68794e-05
                 11237 integrals
  iter     8 energy = -160.3389624318 delta = 4.73107e-06
                 10576 integrals
  iter     9 energy = -160.3389624320 delta = 8.35913e-07
                 11237 integrals
  iter    10 energy = -160.3389624318 delta = 8.72394e-08
                 10942 integrals
  iter    11 energy = -160.3389624318 delta = 4.11648e-08
                 10736 integrals
  iter    12 energy = -160.3389624319 delta = 1.65661e-08

  HOMO is     4  A1 =  -0.125370
  LUMO is     1  A2 =   0.263368

  total scf energy = -160.3389624319

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Na   0.0000000000   0.0000000000   0.0137298295
       2   H   0.0000000000   0.0000000000  -0.0137298295
Value of the MolecularEnergy: -160.3389624319


  Gradient of the MolecularEnergy:
      1    0.0137298295

  Function Parameters:
    value_accuracy    = 1.674845e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.674845e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HNa
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Na [    0.0000000000     0.0000000000     0.9000000000]
         2     H [    0.0000000000     0.0000000000    -0.9000000000]
      }
    )
    Atomic Masses:
       22.98977    1.00783

    Bonds:
      STRE       s1     1.80000    1    2         Na-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 15
    nshell = 5
    nprim  = 13
    name = "STO-3G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Na    0.787804  4.100828  6.018638  0.092730
      2    H   -0.787804  1.787804

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 6
    docc = [ 4 0 1 1 ]

  The following keywords in "basis2_nahscfsto3gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.19 0.19
  NAO:                        0.01 0.01
  calc:                       0.09 0.09
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.02 0.02
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.07 0.07
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   0.05 0.04
        accum:                0.00 0.00
        ao_gmat:              0.03 0.01
          start thread:       0.03 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01
  input:                      0.09 0.09
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.03 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:48:09 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscfsto3gsc2v.qci0000644001335200001440000000413010250460735023657 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Na 0 0  0.90
  H  0 0 -0.90

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
STO-3G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscfsto6gc2v.in0000644001335200001440000000263510250460735023341 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Na     [     0.000000000000     0.000000000000     0.900000000000 ]
     H     [     0.000000000000     0.000000000000    -0.900000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-6G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscfsto6gc2v.out0000644001335200001440000001747110250460735023546 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n119
  Start Time: Sun Jan  9 18:48:11 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-6g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.67303
      Minimum orthogonalization residual = 0.397436
      docc = [ 4 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    3.2338609661

                      2662 integrals
      iter     1 energy = -159.8261151657 delta = 5.83684e-01
                      2661 integrals
      iter     2 energy = -160.2975789536 delta = 1.66187e-01
                      2662 integrals
      iter     3 energy = -160.3090372439 delta = 2.83656e-02
                      2661 integrals
      iter     4 energy = -160.3098783645 delta = 8.07536e-03
                      2662 integrals
      iter     5 energy = -160.3099528514 delta = 2.64234e-03
                      2661 integrals
      iter     6 energy = -160.3099560937 delta = 7.03002e-04
                      2662 integrals
      iter     7 energy = -160.3099560473 delta = 1.63236e-05
                      2662 integrals
      iter     8 energy = -160.3099560473 delta = 1.46274e-06

      HOMO is     4  A1 =  -0.092369
      LUMO is     5  A1 =   0.456627

      total scf energy = -160.3099560473

      Projecting the guess density.

        The number of electrons in the guess density = 12
        Using symmetric orthogonalization.
        n(basis):             6     0     2     2
        Maximum orthogonalization residual = 1.67413
        Minimum orthogonalization residual = 0.396855
        The number of electrons in the projected density = 11.9957

  docc = [ 4 0 1 1 ]
  nbasis = 10

  Molecular formula HNa

  MPQC options:
    matrixkit     = 
    filename      = basis2_nahscfsto6gc2v
    restart_file  = basis2_nahscfsto6gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 40130 bytes
  integral cache = 31958990 bytes
  nuclear repulsion energy =    3.2338609661

                  2662 integrals
  iter     1 energy = -161.6884685213 delta = 6.12857e-01
                  2662 integrals
  iter     2 energy = -161.6896668831 delta = 6.83192e-03
                  2661 integrals
  iter     3 energy = -161.6897145635 delta = 1.99516e-03
                  2662 integrals
  iter     4 energy = -161.6897166005 delta = 2.77870e-04
                  2661 integrals
  iter     5 energy = -161.6897166657 delta = 1.02898e-04
                  2662 integrals
  iter     6 energy = -161.6897166800 delta = 1.77932e-05
                  2662 integrals
  iter     7 energy = -161.6897166800 delta = 4.96170e-07
                  2640 integrals
  iter     8 energy = -161.6897166800 delta = 6.51759e-08

  HOMO is     4  A1 =  -0.093153
  LUMO is     5  A1 =   0.463798

  total scf energy = -161.6897166800

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Na   0.0000000000   0.0000000000   0.0376475926
       2   H   0.0000000000   0.0000000000  -0.0376475926
Value of the MolecularEnergy: -161.6897166800


  Gradient of the MolecularEnergy:
      1    0.0376475926

  Function Parameters:
    value_accuracy    = 7.580171e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.580171e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HNa
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Na [    0.0000000000     0.0000000000     0.9000000000]
         2     H [    0.0000000000     0.0000000000    -0.9000000000]
      }
    )
    Atomic Masses:
       22.98977    1.00783

    Bonds:
      STRE       s1     1.80000    1    2         Na-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 10
    nshell = 4
    nprim  = 24
    name = "STO-6G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Na    0.779833  4.193403  6.026764
      2    H   -0.779833  1.779833

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 6
    docc = [ 4 0 1 1 ]

  The following keywords in "basis2_nahscfsto6gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.47 0.47
  NAO:                        0.01 0.01
  calc:                       0.36 0.36
    compute gradient:         0.16 0.16
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.15 0.15
        contribution:         0.04 0.04
          start thread:       0.04 0.04
          stop thread:        0.00 0.00
        setup:                0.11 0.10
    vector:                   0.20 0.20
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.16 0.17
        accum:                0.00 0.00
        ao_gmat:              0.16 0.16
          start thread:       0.16 0.16
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.10 0.11
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:48:12 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_nahscfsto6gc2v.qci0000644001335200001440000000412710250460735023505 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
  Na 0 0  0.90
  H  0 0 -0.90

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
STO-6G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scf321gcs.in0000644001335200001440000000305310250460735022605 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     P     [    -0.003006200800     0.469812855300     0.000000000000 ]
     H     [    -0.614910654300    -0.155845466900     1.054627436400 ]
     H     [    -0.614910654300    -0.155845466900    -1.054627436400 ]
     H     [     1.212827519600    -0.158121941600     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scf321gcs.out0000644001335200001440000002152010250460735023005 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n106
  Start Time: Sun Jan  9 18:48:16 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             9     3
      Maximum orthogonalization residual = 1.97637
      Minimum orthogonalization residual = 0.273929
      docc = [ 7 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   18.1371373021

                      3634 integrals
      iter     1 energy = -338.3388187808 delta = 6.57476e-01
                      3622 integrals
      iter     2 energy = -338.6241201908 delta = 1.66433e-01
                      3634 integrals
      iter     3 energy = -338.6296004108 delta = 2.56912e-02
                      3634 integrals
      iter     4 energy = -338.6301007379 delta = 1.05465e-02
                      3634 integrals
      iter     5 energy = -338.6301095294 delta = 1.34679e-03
                      3632 integrals
      iter     6 energy = -338.6301096873 delta = 1.87478e-04
                      3634 integrals
      iter     7 energy = -338.6301097181 delta = 3.97256e-06

      HOMO is     7  A' =  -0.273200
      LUMO is     3  A" =   0.524454

      total scf energy = -338.6301097181

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            14     5
        Maximum orthogonalization residual = 3.49348
        Minimum orthogonalization residual = 0.0238231
        The number of electrons in the projected density = 17.9638

  docc = [ 7 2 ]
  nbasis = 19

  Molecular formula H3P

  MPQC options:
    matrixkit     = 
    filename      = basis2_ph3scf321gcs
    restart_file  = basis2_ph3scf321gcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 26111 bytes
  integral cache = 31970849 bytes
  nuclear repulsion energy =   18.1371373021

                 16628 integrals
  iter     1 energy = -340.5531145097 delta = 3.73680e-01
                 16657 integrals
  iter     2 energy = -340.6937632112 delta = 6.52639e-02
                 16599 integrals
  iter     3 energy = -340.6994438569 delta = 1.29913e-02
                 16666 integrals
  iter     4 energy = -340.6999491938 delta = 5.00359e-03
                 16599 integrals
  iter     5 energy = -340.6999866943 delta = 1.58241e-03
                 16666 integrals
  iter     6 energy = -340.6999872476 delta = 2.14466e-04
                 16521 integrals
  iter     7 energy = -340.6999872661 delta = 2.98790e-05
                 16666 integrals
  iter     8 energy = -340.6999872589 delta = 7.51728e-06
                 16603 integrals
  iter     9 energy = -340.6999872591 delta = 1.09029e-06
                 16666 integrals
  iter    10 energy = -340.6999872589 delta = 1.24695e-07
                 16603 integrals
  iter    11 energy = -340.6999872589 delta = 1.80701e-08

  HOMO is     7  A' =  -0.365423
  LUMO is     3  A" =   0.197672

  total scf energy = -340.6999872589

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   P   0.0009969873  -0.0446954833  -0.0000000000
       2   H   0.0082504029   0.0146844525  -0.0144950484
       3   H   0.0082504029   0.0146844525   0.0144950484
       4   H  -0.0174977931   0.0153265782   0.0000000000
Value of the MolecularEnergy: -340.6999872589


  Gradient of the MolecularEnergy:
      1   -0.0262150068
      2   -0.0008317388
      3   -0.0290424066
      4   -0.0000318685

  Function Parameters:
    value_accuracy    = 3.824178e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.824178e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3P
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     P [   -0.0030062008     0.4698128553     0.0000000000]
         2     H [   -0.6149106543    -0.1558454669     1.0546274364]
         3     H [   -0.6149106543    -0.1558454669    -1.0546274364]
         4     H [    1.2128275196    -0.1581219416     0.0000000000]
      }
    )
    Atomic Masses:
       30.97376    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.37044    1    2         P-H
      STRE       s2     1.37044    1    3         P-H
      STRE       s3     1.36841    1    4         P-H
    Bends:
      BEND       b1   100.62737    2    1    3      H-P-H
      BEND       b2   100.79065    2    1    4      H-P-H
      BEND       b3   100.79065    3    1    4      H-P-H
    Out of Plane:
      OUT        o1    73.05249    2    1    3    4   H-P-H-H
      OUT        o2   -73.05249    3    1    2    4   H-P-H-H
      OUT        o3    72.95148    4    1    2    3   H-P-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 19
    nshell = 10
    nprim  = 18
    name = "3-21G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    P    0.068719  5.472778  9.458503
      2    H   -0.022889  1.022889
      3    H   -0.022889  1.022889
      4    H   -0.022942  1.022942

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 7 2 ]

  The following keywords in "basis2_ph3scf321gcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.19 0.20
  NAO:                        0.01 0.01
  calc:                       0.09 0.09
    compute gradient:         0.03 0.03
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.03 0.02
        contribution:         0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.06 0.06
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.04 0.04
        accum:                0.00 0.00
        ao_gmat:              0.03 0.02
          start thread:       0.03 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.09 0.10
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.03 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.01 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:48:16 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scf321gcs.qci0000644001335200001440000000436710250460735022764 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
3-21G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scf321gscs.in0000644001335200001440000000305410250460735022771 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     P     [    -0.003006200800     0.469812855300     0.000000000000 ]
     H     [    -0.614910654300    -0.155845466900     1.054627436400 ]
     H     [    -0.614910654300    -0.155845466900    -1.054627436400 ]
     H     [     1.212827519600    -0.158121941600     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clksb3lyp.in0000644001335200001440000000140710250460737022243 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "B3LYP" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scf321gscs.out0000644001335200001440000002155110250460735023174 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n88
  Start Time: Sun Jan  9 18:47:45 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             9     3
      Maximum orthogonalization residual = 1.97637
      Minimum orthogonalization residual = 0.273929
      docc = [ 7 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   18.1371373021

                      3634 integrals
      iter     1 energy = -338.3388187808 delta = 6.57476e-01
                      3622 integrals
      iter     2 energy = -338.6241201908 delta = 1.66433e-01
                      3634 integrals
      iter     3 energy = -338.6296004108 delta = 2.56912e-02
                      3634 integrals
      iter     4 energy = -338.6301007379 delta = 1.05465e-02
                      3634 integrals
      iter     5 energy = -338.6301095294 delta = 1.34679e-03
                      3632 integrals
      iter     6 energy = -338.6301096873 delta = 1.87478e-04
                      3634 integrals
      iter     7 energy = -338.6301097181 delta = 3.97256e-06

      HOMO is     7  A' =  -0.273200
      LUMO is     3  A" =   0.524454

      total scf energy = -338.6301097181

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            18     7
        Maximum orthogonalization residual = 4.69196
        Minimum orthogonalization residual = 0.0171293
        The number of electrons in the projected density = 17.9665

  docc = [ 7 2 ]
  nbasis = 25

  Molecular formula H3P

  MPQC options:
    matrixkit     = 
    filename      = basis2_ph3scf321gscs
    restart_file  = basis2_ph3scf321gscs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 118218 bytes
  integral cache = 31876582 bytes
  nuclear repulsion energy =   18.1371373021

                 52256 integrals
  iter     1 energy = -340.6000743559 delta = 2.79150e-01
                 52309 integrals
  iter     2 energy = -340.8028608374 delta = 5.47382e-02
                 52200 integrals
  iter     3 energy = -340.8095573881 delta = 8.70629e-03
                 52318 integrals
  iter     4 energy = -340.8100415327 delta = 3.11671e-03
                 52200 integrals
  iter     5 energy = -340.8100801209 delta = 9.17581e-04
                 52318 integrals
  iter     6 energy = -340.8100811834 delta = 1.90127e-04
                 52318 integrals
  iter     7 energy = -340.8100811942 delta = 1.68418e-05
                 52152 integrals
  iter     8 energy = -340.8100811950 delta = 3.81879e-06
                 52053 integrals
  iter     9 energy = -340.8100811957 delta = 1.76242e-06
                 52318 integrals
  iter    10 energy = -340.8100811947 delta = 2.26051e-07
                 52135 integrals
  iter    11 energy = -340.8100811947 delta = 2.60459e-08

  HOMO is     7  A' =  -0.364887
  LUMO is     3  A" =   0.195567

  total scf energy = -340.8100811947

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   P   0.0010765048  -0.0426385853  -0.0000000000
       2   H   0.0043438895   0.0139915218  -0.0077502783
       3   H   0.0043438895   0.0139915218   0.0077502783
       4   H  -0.0097642838   0.0146555417   0.0000000000
Value of the MolecularEnergy: -340.8100811947


  Gradient of the MolecularEnergy:
      1   -0.0249600892
      2   -0.0009032255
      3   -0.0155554228
      4    0.0000362483

  Function Parameters:
    value_accuracy    = 1.657132e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.657132e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3P
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     P [   -0.0030062008     0.4698128553     0.0000000000]
         2     H [   -0.6149106543    -0.1558454669     1.0546274364]
         3     H [   -0.6149106543    -0.1558454669    -1.0546274364]
         4     H [    1.2128275196    -0.1581219416     0.0000000000]
      }
    )
    Atomic Masses:
       30.97376    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.37044    1    2         P-H
      STRE       s2     1.37044    1    3         P-H
      STRE       s3     1.36841    1    4         P-H
    Bends:
      BEND       b1   100.62737    2    1    3      H-P-H
      BEND       b2   100.79065    2    1    4      H-P-H
      BEND       b3   100.79065    3    1    4      H-P-H
    Out of Plane:
      OUT        o1    73.05249    2    1    3    4   H-P-H-H
      OUT        o2   -73.05249    3    1    2    4   H-P-H-H
      OUT        o3    72.95148    4    1    2    3   H-P-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 25
    nshell = 11
    nprim  = 19
    name = "3-21G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    P    0.150444  5.471255  9.336897  0.041404
      2    H   -0.050103  1.050103
      3    H   -0.050103  1.050103
      4    H   -0.050237  1.050237

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 7 2 ]

  The following keywords in "basis2_ph3scf321gscs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.22 0.24
  NAO:                        0.01 0.01
  calc:                       0.14 0.13
    compute gradient:         0.05 0.05
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.04 0.04
        contribution:         0.03 0.02
          start thread:       0.03 0.02
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.09 0.09
      density:                0.01 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.06 0.07
        accum:                0.00 0.00
        ao_gmat:              0.04 0.04
          start thread:       0.03 0.04
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.07 0.09
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:47:46 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scf321gscs.qci0000644001335200001440000000437010250460735023141 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
3-21G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scf321ppgcs.in0000644001335200001440000000305510250460735023147 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     P     [    -0.003006200800     0.469812855300     0.000000000000 ]
     H     [    -0.614910654300    -0.155845466900     1.054627436400 ]
     H     [    -0.614910654300    -0.155845466900    -1.054627436400 ]
     H     [     1.212827519600    -0.158121941600     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21++G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scf321ppgcs.out0000644001335200001440000002166510250460735023357 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n98
  Start Time: Sun Jan  9 18:48:59 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21PPg.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             9     3
      Maximum orthogonalization residual = 1.97637
      Minimum orthogonalization residual = 0.273929
      docc = [ 7 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   18.1371373021

                      3634 integrals
      iter     1 energy = -338.3388187808 delta = 6.57476e-01
                      3622 integrals
      iter     2 energy = -338.6241201908 delta = 1.66433e-01
                      3634 integrals
      iter     3 energy = -338.6296004108 delta = 2.56912e-02
                      3634 integrals
      iter     4 energy = -338.6301007379 delta = 1.05465e-02
                      3634 integrals
      iter     5 energy = -338.6301095294 delta = 1.34679e-03
                      3632 integrals
      iter     6 energy = -338.6301096873 delta = 1.87478e-04
                      3634 integrals
      iter     7 energy = -338.6301097181 delta = 3.97256e-06

      HOMO is     7  A' =  -0.273200
      LUMO is     3  A" =   0.524454

      total scf energy = -338.6301097181

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            19     7
        Maximum orthogonalization residual = 5.84845
        Minimum orthogonalization residual = 0.00167561
        The number of electrons in the projected density = 17.9689

  docc = [ 7 2 ]
  nbasis = 26

  Molecular formula H3P

  MPQC options:
    matrixkit     = 
    filename      = basis2_ph3scf321ppgcs
    restart_file  = basis2_ph3scf321ppgcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 35153 bytes
  integral cache = 31959231 bytes
  nuclear repulsion energy =   18.1371373021

                 50817 integrals
  iter     1 energy = -340.5587396583 delta = 2.86170e-01
                 50826 integrals
  iter     2 energy = -340.6991367182 delta = 5.20477e-02
                 50813 integrals
  iter     3 energy = -340.7051605949 delta = 1.45779e-02
                 50826 integrals
  iter     4 energy = -340.7058447089 delta = 3.44545e-03
                 50813 integrals
  iter     5 energy = -340.7059224192 delta = 1.36495e-03
                 50826 integrals
  iter     6 energy = -340.7059254538 delta = 2.82032e-04
                 50803 integrals
  iter     7 energy = -340.7059255483 delta = 5.74831e-05
                 50826 integrals
  iter     8 energy = -340.7059255492 delta = 8.41386e-06
                 50813 integrals
  iter     9 energy = -340.7059255495 delta = 3.04419e-06
                 50826 integrals
  iter    10 energy = -340.7059255495 delta = 4.21010e-07
                 50763 integrals
  iter    11 energy = -340.7059255495 delta = 4.56519e-08
                 50826 integrals
  iter    12 energy = -340.7059255495 delta = 1.21453e-08

  HOMO is     7  A' =  -0.367545
  LUMO is     8  A' =   0.043350

  total scf energy = -340.7059255495

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   P   0.0009947452  -0.0436936870  -0.0000000000
       2   H   0.0084199807   0.0143514230  -0.0147895504
       3   H   0.0084199807   0.0143514230   0.0147895504
       4   H  -0.0178347065   0.0149908411  -0.0000000000
Value of the MolecularEnergy: -340.7059255495


  Gradient of the MolecularEnergy:
      1   -0.0256324024
      2   -0.0008285840
      3   -0.0296402731
      4   -0.0000378662

  Function Parameters:
    value_accuracy    = 1.221965e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.221965e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3P
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     P [   -0.0030062008     0.4698128553     0.0000000000]
         2     H [   -0.6149106543    -0.1558454669     1.0546274364]
         3     H [   -0.6149106543    -0.1558454669    -1.0546274364]
         4     H [    1.2128275196    -0.1581219416     0.0000000000]
      }
    )
    Atomic Masses:
       30.97376    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.37044    1    2         P-H
      STRE       s2     1.37044    1    3         P-H
      STRE       s3     1.36841    1    4         P-H
    Bends:
      BEND       b1   100.62737    2    1    3      H-P-H
      BEND       b2   100.79065    2    1    4      H-P-H
      BEND       b3   100.79065    3    1    4      H-P-H
    Out of Plane:
      OUT        o1    73.05249    2    1    3    4   H-P-H-H
      OUT        o2   -73.05249    3    1    2    4   H-P-H-H
      OUT        o3    72.95148    4    1    2    3   H-P-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 26
    nshell = 14
    nprim  = 22
    name = "3-21++G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    P    0.090461  5.483236  9.426302
      2    H   -0.030114  1.030114
      3    H   -0.030114  1.030114
      4    H   -0.030234  1.030234

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 7 2 ]

  The following keywords in "basis2_ph3scf321ppgcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.30 0.31
  NAO:                        0.02 0.02
  calc:                       0.19 0.19
    compute gradient:         0.07 0.07
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.05 0.05
        contribution:         0.04 0.04
          start thread:       0.04 0.04
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.12 0.13
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.10 0.11
        accum:                0.00 0.00
        ao_gmat:              0.07 0.07
          start thread:       0.07 0.07
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.02
  input:                      0.09 0.10
    vector:                   0.02 0.03
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:59 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scf321ppgcs.qci0000644001335200001440000000437110250460735023317 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
3-21++G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scf321ppgscs.in0000644001335200001440000000305610250460735023333 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     P     [    -0.003006200800     0.469812855300     0.000000000000 ]
     H     [    -0.614910654300    -0.155845466900     1.054627436400 ]
     H     [    -0.614910654300    -0.155845466900    -1.054627436400 ]
     H     [     1.212827519600    -0.158121941600     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21++G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scf321ppgscs.out0000644001335200001440000002171710250460735023540 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n84
  Start Time: Sun Jan  9 18:48:23 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21PPgS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             9     3
      Maximum orthogonalization residual = 1.97637
      Minimum orthogonalization residual = 0.273929
      docc = [ 7 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   18.1371373021

                      3634 integrals
      iter     1 energy = -338.3388187808 delta = 6.57476e-01
                      3622 integrals
      iter     2 energy = -338.6241201908 delta = 1.66433e-01
                      3634 integrals
      iter     3 energy = -338.6296004108 delta = 2.56912e-02
                      3634 integrals
      iter     4 energy = -338.6301007379 delta = 1.05465e-02
                      3634 integrals
      iter     5 energy = -338.6301095294 delta = 1.34679e-03
                      3632 integrals
      iter     6 energy = -338.6301096873 delta = 1.87478e-04
                      3634 integrals
      iter     7 energy = -338.6301097181 delta = 3.97256e-06

      HOMO is     7  A' =  -0.273200
      LUMO is     3  A" =   0.524454

      total scf energy = -338.6301097181

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            23     9
        Maximum orthogonalization residual = 6.72217
        Minimum orthogonalization residual = 0.00160137
        The number of electrons in the projected density = 17.9704

  docc = [ 7 2 ]
  nbasis = 32

  Molecular formula H3P

  MPQC options:
    matrixkit     = 
    filename      = basis2_ph3scf321ppgscs
    restart_file  = basis2_ph3scf321ppgscs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 127712 bytes
  integral cache = 31863840 bytes
  nuclear repulsion energy =   18.1371373021

                122583 integrals
  iter     1 energy = -340.6066422187 delta = 2.24539e-01
                122592 integrals
  iter     2 energy = -340.8067428451 delta = 4.34285e-02
                122573 integrals
  iter     3 energy = -340.8139253475 delta = 1.09142e-02
                122592 integrals
  iter     4 energy = -340.8145941879 delta = 2.97648e-03
                122573 integrals
  iter     5 energy = -340.8146631452 delta = 1.02442e-03
                122592 integrals
  iter     6 energy = -340.8146668412 delta = 2.25698e-04
                122519 integrals
  iter     7 energy = -340.8146669698 delta = 4.42467e-05
                122592 integrals
  iter     8 energy = -340.8146669734 delta = 7.87515e-06
                122573 integrals
  iter     9 energy = -340.8146669738 delta = 2.39612e-06
                122592 integrals
  iter    10 energy = -340.8146669738 delta = 4.75125e-07
                122519 integrals
  iter    11 energy = -340.8146669738 delta = 8.01757e-08
                122592 integrals
  iter    12 energy = -340.8146669738 delta = 2.25139e-08

  HOMO is     7  A' =  -0.367478
  LUMO is     8  A' =   0.045058

  total scf energy = -340.8146669738

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   P   0.0010739852  -0.0415692335  -0.0000000000
       2   H   0.0045036962   0.0136360828  -0.0080272967
       3   H   0.0045036962   0.0136360828   0.0080272967
       4   H  -0.0100813775   0.0142970680   0.0000000000
Value of the MolecularEnergy: -340.8146669738


  Gradient of the MolecularEnergy:
      1   -0.0243379004
      2   -0.0008998951
      3   -0.0161192365
      4    0.0000309910

  Function Parameters:
    value_accuracy    = 6.217130e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.217130e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3P
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     P [   -0.0030062008     0.4698128553     0.0000000000]
         2     H [   -0.6149106543    -0.1558454669     1.0546274364]
         3     H [   -0.6149106543    -0.1558454669    -1.0546274364]
         4     H [    1.2128275196    -0.1581219416     0.0000000000]
      }
    )
    Atomic Masses:
       30.97376    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.37044    1    2         P-H
      STRE       s2     1.37044    1    3         P-H
      STRE       s3     1.36841    1    4         P-H
    Bends:
      BEND       b1   100.62737    2    1    3      H-P-H
      BEND       b2   100.79065    2    1    4      H-P-H
      BEND       b3   100.79065    3    1    4      H-P-H
    Out of Plane:
      OUT        o1    73.05249    2    1    3    4   H-P-H-H
      OUT        o2   -73.05249    3    1    2    4   H-P-H-H
      OUT        o3    72.95148    4    1    2    3   H-P-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 32
    nshell = 15
    nprim  = 23
    name = "3-21++G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    P    0.174704  5.480179  9.303883  0.041235
      2    H   -0.058173  1.058173
      3    H   -0.058173  1.058173
      4    H   -0.058358  1.058358

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 7 2 ]

  The following keywords in "basis2_ph3scf321ppgscs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.40 0.40
  NAO:                        0.02 0.02
  calc:                       0.28 0.28
    compute gradient:         0.09 0.09
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.07 0.08
        contribution:         0.06 0.06
          start thread:       0.06 0.06
          stop thread:        0.00 0.00
        setup:                0.01 0.02
    vector:                   0.19 0.19
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.00 0.01
      fock:                   0.17 0.17
        accum:                0.00 0.00
        ao_gmat:              0.12 0.13
          start thread:       0.12 0.13
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.03 0.02
  input:                      0.09 0.10
    vector:                   0.03 0.03
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:48:24 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scf321ppgscs.qci0000644001335200001440000000437210250460735023503 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
3-21++G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scf431gcs.in0000644001335200001440000000305310250460735022607 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     P     [    -0.003006200800     0.469812855300     0.000000000000 ]
     H     [    -0.614910654300    -0.155845466900     1.054627436400 ]
     H     [    -0.614910654300    -0.155845466900    -1.054627436400 ]
     H     [     1.212827519600    -0.158121941600     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "4-31G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scf431gcs.out0000644001335200001440000002136410250460735023015 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n97
  Start Time: Sun Jan  9 18:48:10 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/4-31g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             9     3
      Maximum orthogonalization residual = 1.97637
      Minimum orthogonalization residual = 0.273929
      docc = [ 7 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   18.1371373021

                      3634 integrals
      iter     1 energy = -338.3388187808 delta = 6.57476e-01
                      3622 integrals
      iter     2 energy = -338.6241201908 delta = 1.66433e-01
                      3634 integrals
      iter     3 energy = -338.6296004108 delta = 2.56912e-02
                      3634 integrals
      iter     4 energy = -338.6301007379 delta = 1.05465e-02
                      3634 integrals
      iter     5 energy = -338.6301095294 delta = 1.34679e-03
                      3632 integrals
      iter     6 energy = -338.6301096873 delta = 1.87478e-04
                      3634 integrals
      iter     7 energy = -338.6301097181 delta = 3.97256e-06

      HOMO is     7  A' =  -0.273200
      LUMO is     3  A" =   0.524454

      total scf energy = -338.6301097181

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            14     5
        Maximum orthogonalization residual = 3.44594
        Minimum orthogonalization residual = 0.0441062
        The number of electrons in the projected density = 17.9606

  docc = [ 7 2 ]
  nbasis = 19

  Molecular formula H3P

  MPQC options:
    matrixkit     = 
    filename      = basis2_ph3scf431gcs
    restart_file  = basis2_ph3scf431gcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 40223 bytes
  integral cache = 31956737 bytes
  nuclear repulsion energy =   18.1371373021

                 16653 integrals
  iter     1 energy = -341.8443756254 delta = 3.80839e-01
                 16666 integrals
  iter     2 energy = -342.0115679291 delta = 6.00420e-02
                 16625 integrals
  iter     3 energy = -342.0164966415 delta = 9.24441e-03
                 16666 integrals
  iter     4 energy = -342.0167609387 delta = 2.80305e-03
                 16602 integrals
  iter     5 energy = -342.0167761725 delta = 8.19284e-04
                 16666 integrals
  iter     6 energy = -342.0167762885 delta = 8.57380e-05
                 16597 integrals
  iter     7 energy = -342.0167762959 delta = 1.57384e-05
                 16666 integrals
  iter     8 energy = -342.0167762917 delta = 5.60526e-06
                 16580 integrals
  iter     9 energy = -342.0167762923 delta = 1.05327e-06
                 16666 integrals
  iter    10 energy = -342.0167762917 delta = 1.46598e-07

  HOMO is     7  A' =  -0.363475
  LUMO is     3  A" =   0.216161

  total scf energy = -342.0167762917

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   P   0.0009131464  -0.0502167284   0.0000000000
       2   H   0.0084949756   0.0165349499  -0.0149116581
       3   H   0.0084949756   0.0165349499   0.0149116581
       4   H  -0.0179030976   0.0171468287  -0.0000000000
Value of the MolecularEnergy: -342.0167762917


  Gradient of the MolecularEnergy:
      1   -0.0294420873
      2   -0.0007649548
      3   -0.0297858711
      4   -0.0000494512

  Function Parameters:
    value_accuracy    = 9.504686e-09 (1.000000e-08) (computed)
    gradient_accuracy = 9.504686e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3P
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     P [   -0.0030062008     0.4698128553     0.0000000000]
         2     H [   -0.6149106543    -0.1558454669     1.0546274364]
         3     H [   -0.6149106543    -0.1558454669    -1.0546274364]
         4     H [    1.2128275196    -0.1581219416     0.0000000000]
      }
    )
    Atomic Masses:
       30.97376    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.37044    1    2         P-H
      STRE       s2     1.37044    1    3         P-H
      STRE       s3     1.36841    1    4         P-H
    Bends:
      BEND       b1   100.62737    2    1    3      H-P-H
      BEND       b2   100.79065    2    1    4      H-P-H
      BEND       b3   100.79065    3    1    4      H-P-H
    Out of Plane:
      OUT        o1    73.05249    2    1    3    4   H-P-H-H
      OUT        o2   -73.05249    3    1    2    4   H-P-H-H
      OUT        o3    72.95148    4    1    2    3   H-P-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 19
    nshell = 10
    nprim  = 24
    name = "4-31G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    P   -0.004899  5.485784  9.519116
      2    H    0.001628  0.998372
      3    H    0.001628  0.998372
      4    H    0.001644  0.998356

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 7 2 ]

  The following keywords in "basis2_ph3scf431gcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.25 0.25
  NAO:                        0.01 0.01
  calc:                       0.15 0.14
    compute gradient:         0.07 0.07
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.06 0.06
        contribution:         0.04 0.04
          start thread:       0.04 0.04
          stop thread:        0.00 0.00
        setup:                0.02 0.02
    vector:                   0.08 0.07
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.07 0.06
        accum:                0.00 0.00
        ao_gmat:              0.07 0.04
          start thread:       0.07 0.04
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.09 0.09
    vector:                   0.02 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:10 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scf431gcs.qci0000644001335200001440000000436710250460735022766 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
4-31G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scf6311gcs.in0000644001335200001440000000305410250460735022673 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     P     [    -0.003006200800     0.469812855300     0.000000000000 ]
     H     [    -0.614910654300    -0.155845466900     1.054627436400 ]
     H     [    -0.614910654300    -0.155845466900    -1.054627436400 ]
     H     [     1.212827519600    -0.158121941600     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scf6311gcs.out0000644001335200001440000002165710250460735023105 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n88
  Start Time: Sun Jan  9 18:47:47 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             9     3
      Maximum orthogonalization residual = 1.97637
      Minimum orthogonalization residual = 0.273929
      docc = [ 7 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   18.1371373021

                      3634 integrals
      iter     1 energy = -338.3388187808 delta = 6.57476e-01
                      3622 integrals
      iter     2 energy = -338.6241201908 delta = 1.66433e-01
                      3634 integrals
      iter     3 energy = -338.6296004108 delta = 2.56912e-02
                      3634 integrals
      iter     4 energy = -338.6301007379 delta = 1.05465e-02
                      3634 integrals
      iter     5 energy = -338.6301095294 delta = 1.34679e-03
                      3632 integrals
      iter     6 energy = -338.6301096873 delta = 1.87478e-04
                      3634 integrals
      iter     7 energy = -338.6301097181 delta = 3.97256e-06

      HOMO is     7  A' =  -0.273200
      LUMO is     3  A" =   0.524454

      total scf energy = -338.6301097181

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            22     8
        Maximum orthogonalization residual = 4.74467
        Minimum orthogonalization residual = 0.0191333
        The number of electrons in the projected density = 17.9854

  docc = [ 7 2 ]
  nbasis = 30

  Molecular formula H3P

  MPQC options:
    matrixkit     = 
    filename      = basis2_ph3scf6311gcs
    restart_file  = basis2_ph3scf6311gcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 81834 bytes
  integral cache = 31910726 bytes
  nuclear repulsion energy =   18.1371373021

                 80234 integrals
  iter     1 energy = -342.0403278384 delta = 1.71432e-01
                 83381 integrals
  iter     2 energy = -342.4122334565 delta = 3.48869e-02
                 81753 integrals
  iter     3 energy = -342.4183574324 delta = 9.27771e-03
                 83749 integrals
  iter     4 energy = -342.4189656547 delta = 3.17788e-03
                 81727 integrals
  iter     5 energy = -342.4190436715 delta = 1.25394e-03
                 80604 integrals
  iter     6 energy = -342.4190520377 delta = 5.33190e-04
                 83877 integrals
  iter     7 energy = -342.4190520590 delta = 6.52084e-05
                 79958 integrals
  iter     8 energy = -342.4190520624 delta = 9.26525e-06
                 83886 integrals
  iter     9 energy = -342.4190520613 delta = 9.87589e-07
                 82488 integrals
  iter    10 energy = -342.4190520613 delta = 1.18849e-06
                 83886 integrals
  iter    11 energy = -342.4190520613 delta = 9.12764e-08
                 81183 integrals
  iter    12 energy = -342.4190520613 delta = 1.02692e-08

  HOMO is     7  A' =  -0.366142
  LUMO is     8  A' =   0.139404

  total scf energy = -342.4190520613

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   P   0.0010047527  -0.0482235289  -0.0000000000
       2   H   0.0097523276   0.0158546975  -0.0170912862
       3   H   0.0097523276   0.0158546975   0.0170912862
       4   H  -0.0205094079   0.0165141340  -0.0000000000
Value of the MolecularEnergy: -342.4190520613


  Gradient of the MolecularEnergy:
      1   -0.0282958518
      2   -0.0008384594
      3   -0.0342280424
      4   -0.0000461035

  Function Parameters:
    value_accuracy    = 2.887073e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.887073e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3P
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     P [   -0.0030062008     0.4698128553     0.0000000000]
         2     H [   -0.6149106543    -0.1558454669     1.0546274364]
         3     H [   -0.6149106543    -0.1558454669    -1.0546274364]
         4     H [    1.2128275196    -0.1581219416     0.0000000000]
      }
    )
    Atomic Masses:
       30.97376    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.37044    1    2         P-H
      STRE       s2     1.37044    1    3         P-H
      STRE       s3     1.36841    1    4         P-H
    Bends:
      BEND       b1   100.62737    2    1    3      H-P-H
      BEND       b2   100.79065    2    1    4      H-P-H
      BEND       b3   100.79065    3    1    4      H-P-H
    Out of Plane:
      OUT        o1    73.05249    2    1    3    4   H-P-H-H
      OUT        o2   -73.05249    3    1    2    4   H-P-H-H
      OUT        o3    72.95148    4    1    2    3   H-P-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 30
    nshell = 20
    nprim  = 37
    name = "6-311G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    P    0.064421  5.495559  9.440020
      2    H   -0.021376  1.021376
      3    H   -0.021376  1.021376
      4    H   -0.021668  1.021668

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 7 2 ]

  The following keywords in "basis2_ph3scf6311gcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.64 0.65
  NAO:                        0.03 0.03
  calc:                       0.50 0.50
    compute gradient:         0.17 0.18
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.00 0.01
      two electron gradient:  0.15 0.16
        contribution:         0.13 0.13
          start thread:       0.13 0.13
          stop thread:        0.00 0.00
        setup:                0.02 0.02
    vector:                   0.33 0.32
      density:                0.01 0.00
      evals:                  0.01 0.01
      extrap:                 0.00 0.01
      fock:                   0.28 0.29
        accum:                0.00 0.00
        ao_gmat:              0.25 0.25
          start thread:       0.25 0.25
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.02
  input:                      0.11 0.12
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:47:47 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scf6311gcs.qci0000644001335200001440000000437010250460735023043 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-311G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scf6311gscs.in0000644001335200001440000000305510250460735023057 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     P     [    -0.003006200800     0.469812855300     0.000000000000 ]
     H     [    -0.614910654300    -0.155845466900     1.054627436400 ]
     H     [    -0.614910654300    -0.155845466900    -1.054627436400 ]
     H     [     1.212827519600    -0.158121941600     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scf6311gscs.out0000644001335200001440000002171010250460735023256 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n98
  Start Time: Sun Jan  9 18:49:00 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             9     3
      Maximum orthogonalization residual = 1.97637
      Minimum orthogonalization residual = 0.273929
      docc = [ 7 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   18.1371373021

                      3634 integrals
      iter     1 energy = -338.3388187808 delta = 6.57476e-01
                      3622 integrals
      iter     2 energy = -338.6241201908 delta = 1.66433e-01
                      3634 integrals
      iter     3 energy = -338.6296004108 delta = 2.56912e-02
                      3634 integrals
      iter     4 energy = -338.6301007379 delta = 1.05465e-02
                      3634 integrals
      iter     5 energy = -338.6301095294 delta = 1.34679e-03
                      3632 integrals
      iter     6 energy = -338.6301096873 delta = 1.87478e-04
                      3634 integrals
      iter     7 energy = -338.6301097181 delta = 3.97256e-06

      HOMO is     7  A' =  -0.273200
      LUMO is     3  A" =   0.524454

      total scf energy = -338.6301097181

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            25    10
        Maximum orthogonalization residual = 4.74624
        Minimum orthogonalization residual = 0.019017
        The number of electrons in the projected density = 17.9854

  docc = [ 7 2 ]
  nbasis = 35

  Molecular formula H3P

  MPQC options:
    matrixkit     = 
    filename      = basis2_ph3scf6311gscs
    restart_file  = basis2_ph3scf6311gscs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 161799 bytes
  integral cache = 31828121 bytes
  nuclear repulsion energy =   18.1371373021

                153214 integrals
  iter     1 energy = -342.0399949723 delta = 1.47304e-01
                162049 integrals
  iter     2 energy = -342.4558774192 delta = 3.07242e-02
                158973 integrals
  iter     3 energy = -342.4634744713 delta = 7.03977e-03
                162750 integrals
  iter     4 energy = -342.4641069397 delta = 2.43292e-03
                159794 integrals
  iter     5 energy = -342.4641820560 delta = 9.23953e-04
                157974 integrals
  iter     6 energy = -342.4641909198 delta = 4.31941e-04
                162914 integrals
  iter     7 energy = -342.4641909620 delta = 4.04773e-05
                158733 integrals
  iter     8 energy = -342.4641909684 delta = 1.41045e-05
                162916 integrals
  iter     9 energy = -342.4641909681 delta = 2.68645e-06
                157749 integrals
  iter    10 energy = -342.4641909682 delta = 6.26955e-07
                162916 integrals
  iter    11 energy = -342.4641909682 delta = 6.37054e-08
                158472 integrals
  iter    12 energy = -342.4641909682 delta = 1.06601e-08

  HOMO is     7  A' =  -0.366714
  LUMO is     3  A" =   0.142782

  total scf energy = -342.4641909682

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   P   0.0010456366  -0.0426868706  -0.0000000000
       2   H   0.0051188793   0.0140119191  -0.0090873266
       3   H   0.0051188793   0.0140119191   0.0090873266
       4   H  -0.0112833952   0.0146630323  -0.0000000000
Value of the MolecularEnergy: -342.4641909682


  Gradient of the MolecularEnergy:
      1   -0.0249989404
      2   -0.0008760752
      3   -0.0182245319
      4    0.0000185455

  Function Parameters:
    value_accuracy    = 1.460365e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.460365e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3P
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     P [   -0.0030062008     0.4698128553     0.0000000000]
         2     H [   -0.6149106543    -0.1558454669     1.0546274364]
         3     H [   -0.6149106543    -0.1558454669    -1.0546274364]
         4     H [    1.2128275196    -0.1581219416     0.0000000000]
      }
    )
    Atomic Masses:
       30.97376    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.37044    1    2         P-H
      STRE       s2     1.37044    1    3         P-H
      STRE       s3     1.36841    1    4         P-H
    Bends:
      BEND       b1   100.62737    2    1    3      H-P-H
      BEND       b2   100.79065    2    1    4      H-P-H
      BEND       b3   100.79065    3    1    4      H-P-H
    Out of Plane:
      OUT        o1    73.05249    2    1    3    4   H-P-H-H
      OUT        o2   -73.05249    3    1    2    4   H-P-H-H
      OUT        o3    72.95148    4    1    2    3   H-P-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 35
    nshell = 21
    nprim  = 38
    name = "6-311G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    P    0.166398  5.489953  9.313321  0.030327
      2    H   -0.055358  1.055358
      3    H   -0.055358  1.055358
      4    H   -0.055683  1.055683

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 7 2 ]

  The following keywords in "basis2_ph3scf6311gscs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.84 0.84
  NAO:                        0.04 0.03
  calc:                       0.69 0.70
    compute gradient:         0.23 0.23
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  0.21 0.21
        contribution:         0.18 0.18
          start thread:       0.18 0.18
          stop thread:        0.00 0.00
        setup:                0.03 0.03
    vector:                   0.46 0.46
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.42 0.43
        accum:                0.00 0.00
        ao_gmat:              0.36 0.37
          start thread:       0.36 0.37
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.03 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.03
  input:                      0.11 0.11
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:49:01 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scf6311gscs.qci0000644001335200001440000000437110250460735023227 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-311G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scf6311gsscs.in0000644001335200001440000000305610250460735023243 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     P     [    -0.003006200800     0.469812855300     0.000000000000 ]
     H     [    -0.614910654300    -0.155845466900     1.054627436400 ]
     H     [    -0.614910654300    -0.155845466900    -1.054627436400 ]
     H     [     1.212827519600    -0.158121941600     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scf6311gsscs.out0000644001335200001440000002162210250460735023443 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n119
  Start Time: Sun Jan  9 18:48:14 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311gSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             9     3
      Maximum orthogonalization residual = 1.97637
      Minimum orthogonalization residual = 0.273929
      docc = [ 7 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   18.1371373021

                      3634 integrals
      iter     1 energy = -338.3388187808 delta = 6.57476e-01
                      3622 integrals
      iter     2 energy = -338.6241201908 delta = 1.66433e-01
                      3634 integrals
      iter     3 energy = -338.6296004108 delta = 2.56912e-02
                      3634 integrals
      iter     4 energy = -338.6301007379 delta = 1.05465e-02
                      3634 integrals
      iter     5 energy = -338.6301095294 delta = 1.34679e-03
                      3632 integrals
      iter     6 energy = -338.6301096873 delta = 1.87478e-04
                      3634 integrals
      iter     7 energy = -338.6301097181 delta = 3.97256e-06

      HOMO is     7  A' =  -0.273200
      LUMO is     3  A" =   0.524454

      total scf energy = -338.6301097181

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            30    14
        Maximum orthogonalization residual = 4.82088
        Minimum orthogonalization residual = 0.0186223
        The number of electrons in the projected density = 17.9856

  docc = [ 7 2 ]
  nbasis = 44

  Molecular formula H3P

  MPQC options:
    matrixkit     = 
    filename      = basis2_ph3scf6311gsscs
    restart_file  = basis2_ph3scf6311gsscs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 175164 bytes
  integral cache = 31808996 bytes
  nuclear repulsion energy =   18.1371373021

                315546 integrals
  iter     1 energy = -342.0396221849 delta = 1.17110e-01
                344710 integrals
  iter     2 energy = -342.4647966046 delta = 2.42444e-02
                338764 integrals
  iter     3 energy = -342.4729154152 delta = 5.61410e-03
                345945 integrals
  iter     4 energy = -342.4735884320 delta = 2.06540e-03
                336358 integrals
  iter     5 energy = -342.4736685554 delta = 7.94012e-04
                331440 integrals
  iter     6 energy = -342.4736773801 delta = 3.54703e-04
                346256 integrals
  iter     7 energy = -342.4736774599 delta = 3.80565e-05
                334458 integrals
  iter     8 energy = -342.4736774670 delta = 1.21609e-05
                346258 integrals
  iter     9 energy = -342.4736774669 delta = 2.10541e-06
                333103 integrals
  iter    10 energy = -342.4736774668 delta = 5.60109e-07
                346258 integrals
  iter    11 energy = -342.4736774669 delta = 4.57159e-08

  HOMO is     7  A' =  -0.366001
  LUMO is     3  A" =   0.142779

  total scf energy = -342.4736774669

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   P   0.0010512358  -0.0422464173   0.0000000000
       2   H   0.0057742815   0.0138636435  -0.0102145527
       3   H   0.0057742815   0.0138636435   0.0102145527
       4   H  -0.0125997987   0.0145191302  -0.0000000000
Value of the MolecularEnergy: -342.4736774669


  Gradient of the MolecularEnergy:
      1   -0.0247508143
      2   -0.0008803347
      3   -0.0205011269
      4    0.0000183339

  Function Parameters:
    value_accuracy    = 8.697764e-09 (1.000000e-08) (computed)
    gradient_accuracy = 8.697764e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3P
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     P [   -0.0030062008     0.4698128553     0.0000000000]
         2     H [   -0.6149106543    -0.1558454669     1.0546274364]
         3     H [   -0.6149106543    -0.1558454669    -1.0546274364]
         4     H [    1.2128275196    -0.1581219416     0.0000000000]
      }
    )
    Atomic Masses:
       30.97376    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.37044    1    2         P-H
      STRE       s2     1.37044    1    3         P-H
      STRE       s3     1.36841    1    4         P-H
    Bends:
      BEND       b1   100.62737    2    1    3      H-P-H
      BEND       b2   100.79065    2    1    4      H-P-H
      BEND       b3   100.79065    3    1    4      H-P-H
    Out of Plane:
      OUT        o1    73.05249    2    1    3    4   H-P-H-H
      OUT        o2   -73.05249    3    1    2    4   H-P-H-H
      OUT        o3    72.95148    4    1    2    3   H-P-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 44
    nshell = 24
    nprim  = 41
    name = "6-311G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    P    0.170635  5.486279  9.319769  0.023317
      2    H   -0.056752  1.051309  0.005444
      3    H   -0.056752  1.051309  0.005444
      4    H   -0.057130  1.051633  0.005497

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 7 2 ]

  The following keywords in "basis2_ph3scf6311gsscs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         1.35 1.35
  NAO:                        0.05 0.05
  calc:                       1.18 1.18
    compute gradient:         0.42 0.42
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.01 0.01
      two electron gradient:  0.38 0.39
        contribution:         0.35 0.35
          start thread:       0.35 0.35
          stop thread:        0.00 0.00
        setup:                0.03 0.03
    vector:                   0.76 0.76
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.02 0.01
      fock:                   0.71 0.72
        accum:                0.00 0.00
        ao_gmat:              0.65 0.65
          start thread:       0.65 0.65
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.01
        setup:                0.01 0.02
        sum:                  0.00 0.00
        symm:                 0.04 0.03
  input:                      0.12 0.11
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.03 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:48:15 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scf6311gsscs.qci0000644001335200001440000000437210250460735023413 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-311G**
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scf631gcs.in0000644001335200001440000000305310250460735022611 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     P     [    -0.003006200800     0.469812855300     0.000000000000 ]
     H     [    -0.614910654300    -0.155845466900     1.054627436400 ]
     H     [    -0.614910654300    -0.155845466900    -1.054627436400 ]
     H     [     1.212827519600    -0.158121941600     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scf631gcs.out0000644001335200001440000002151610250460735023016 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n97
  Start Time: Sun Jan  9 18:48:11 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             9     3
      Maximum orthogonalization residual = 1.97637
      Minimum orthogonalization residual = 0.273929
      docc = [ 7 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   18.1371373021

                      3634 integrals
      iter     1 energy = -338.3388187808 delta = 6.57476e-01
                      3622 integrals
      iter     2 energy = -338.6241201908 delta = 1.66433e-01
                      3634 integrals
      iter     3 energy = -338.6296004108 delta = 2.56912e-02
                      3634 integrals
      iter     4 energy = -338.6301007379 delta = 1.05465e-02
                      3634 integrals
      iter     5 energy = -338.6301095294 delta = 1.34679e-03
                      3632 integrals
      iter     6 energy = -338.6301096873 delta = 1.87478e-04
                      3634 integrals
      iter     7 energy = -338.6301097181 delta = 3.97256e-06

      HOMO is     7  A' =  -0.273200
      LUMO is     3  A" =   0.524454

      total scf energy = -338.6301097181

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            14     5
        Maximum orthogonalization residual = 3.72326
        Minimum orthogonalization residual = 0.0179622
        The number of electrons in the projected density = 17.972

  docc = [ 7 2 ]
  nbasis = 19

  Molecular formula H3P

  MPQC options:
    matrixkit     = 
    filename      = basis2_ph3scf631gcs
    restart_file  = basis2_ph3scf631gcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 51871 bytes
  integral cache = 31945089 bytes
  nuclear repulsion energy =   18.1371373021

                 16657 integrals
  iter     1 energy = -342.2748290196 delta = 3.90337e-01
                 16666 integrals
  iter     2 energy = -342.3863008079 delta = 6.43617e-02
                 16642 integrals
  iter     3 energy = -342.3915112156 delta = 1.33944e-02
                 16666 integrals
  iter     4 energy = -342.3920659639 delta = 5.71310e-03
                 16641 integrals
  iter     5 energy = -342.3921056002 delta = 1.73280e-03
                 16666 integrals
  iter     6 energy = -342.3921062342 delta = 2.43195e-04
                 16602 integrals
  iter     7 energy = -342.3921062478 delta = 2.71604e-05
                 16666 integrals
  iter     8 energy = -342.3921062434 delta = 6.55177e-06
                 16625 integrals
  iter     9 energy = -342.3921062432 delta = 1.51527e-06
                 16666 integrals
  iter    10 energy = -342.3921062434 delta = 1.58321e-07
                 16603 integrals
  iter    11 energy = -342.3921062434 delta = 1.96344e-08

  HOMO is     7  A' =  -0.363809
  LUMO is     3  A" =   0.185542

  total scf energy = -342.3921062434

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   P   0.0010284763  -0.0457356190  -0.0000000000
       2   H   0.0096525142   0.0150232526  -0.0169108432
       3   H   0.0096525142   0.0150232526   0.0169108432
       4   H  -0.0203335046   0.0156891139  -0.0000000000
Value of the MolecularEnergy: -342.3921062434


  Gradient of the MolecularEnergy:
      1   -0.0268417777
      2   -0.0008582603
      3   -0.0339102595
      4   -0.0000291434

  Function Parameters:
    value_accuracy    = 4.436148e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.436148e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3P
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     P [   -0.0030062008     0.4698128553     0.0000000000]
         2     H [   -0.6149106543    -0.1558454669     1.0546274364]
         3     H [   -0.6149106543    -0.1558454669    -1.0546274364]
         4     H [    1.2128275196    -0.1581219416     0.0000000000]
      }
    )
    Atomic Masses:
       30.97376    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.37044    1    2         P-H
      STRE       s2     1.37044    1    3         P-H
      STRE       s3     1.36841    1    4         P-H
    Bends:
      BEND       b1   100.62737    2    1    3      H-P-H
      BEND       b2   100.79065    2    1    4      H-P-H
      BEND       b3   100.79065    3    1    4      H-P-H
    Out of Plane:
      OUT        o1    73.05249    2    1    3    4   H-P-H-H
      OUT        o2   -73.05249    3    1    2    4   H-P-H-H
      OUT        o3    72.95148    4    1    2    3   H-P-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 19
    nshell = 10
    nprim  = 28
    name = "6-31G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    P    0.016732  5.474836  9.508432
      2    H   -0.005598  1.005598
      3    H   -0.005598  1.005598
      4    H   -0.005535  1.005535

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 7 2 ]

  The following keywords in "basis2_ph3scf631gcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.41 0.41
  NAO:                        0.01 0.01
  calc:                       0.29 0.29
    compute gradient:         0.12 0.13
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.11 0.11
        contribution:         0.06 0.06
          start thread:       0.05 0.06
          stop thread:        0.00 0.00
        setup:                0.05 0.05
    vector:                   0.16 0.16
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.13 0.14
        accum:                0.00 0.00
        ao_gmat:              0.04 0.12
          start thread:       0.04 0.12
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.09 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.11 0.10
    vector:                   0.02 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:48:12 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scf631gcs.qci0000644001335200001440000000436710250460735022770 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scf631gscs.in0000644001335200001440000000305410250460735022775 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     P     [    -0.003006200800     0.469812855300     0.000000000000 ]
     H     [    -0.614910654300    -0.155845466900     1.054627436400 ]
     H     [    -0.614910654300    -0.155845466900    -1.054627436400 ]
     H     [     1.212827519600    -0.158121941600     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scf631gscs.out0000644001335200001440000002155110250460735023200 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n84
  Start Time: Sun Jan  9 18:48:25 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             9     3
      Maximum orthogonalization residual = 1.97637
      Minimum orthogonalization residual = 0.273929
      docc = [ 7 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   18.1371373021

                      3634 integrals
      iter     1 energy = -338.3388187808 delta = 6.57476e-01
                      3622 integrals
      iter     2 energy = -338.6241201908 delta = 1.66433e-01
                      3634 integrals
      iter     3 energy = -338.6296004108 delta = 2.56912e-02
                      3634 integrals
      iter     4 energy = -338.6301007379 delta = 1.05465e-02
                      3634 integrals
      iter     5 energy = -338.6301095294 delta = 1.34679e-03
                      3632 integrals
      iter     6 energy = -338.6301096873 delta = 1.87478e-04
                      3634 integrals
      iter     7 energy = -338.6301097181 delta = 3.97256e-06

      HOMO is     7  A' =  -0.273200
      LUMO is     3  A" =   0.524454

      total scf energy = -338.6301097181

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            18     7
        Maximum orthogonalization residual = 4.87351
        Minimum orthogonalization residual = 0.0120383
        The number of electrons in the projected density = 17.9733

  docc = [ 7 2 ]
  nbasis = 25

  Molecular formula H3P

  MPQC options:
    matrixkit     = 
    filename      = basis2_ph3scf631gscs
    restart_file  = basis2_ph3scf631gscs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 145098 bytes
  integral cache = 31849702 bytes
  nuclear repulsion energy =   18.1371373021

                 52301 integrals
  iter     1 energy = -342.2654484094 delta = 3.00510e-01
                 52318 integrals
  iter     2 energy = -342.4373337313 delta = 5.76564e-02
                 52297 integrals
  iter     3 energy = -342.4437143049 delta = 9.22609e-03
                 52318 integrals
  iter     4 energy = -342.4442711617 delta = 3.72503e-03
                 52257 integrals
  iter     5 energy = -342.4443169393 delta = 1.14338e-03
                 52318 integrals
  iter     6 energy = -342.4443183047 delta = 2.44500e-04
                 52225 integrals
  iter     7 energy = -342.4443183243 delta = 2.57169e-05
                 52318 integrals
  iter     8 energy = -342.4443183255 delta = 5.52041e-06
                 52245 integrals
  iter     9 energy = -342.4443183256 delta = 2.13074e-06
                 52318 integrals
  iter    10 energy = -342.4443183256 delta = 2.38359e-07
                 52245 integrals
  iter    11 energy = -342.4443183256 delta = 6.40473e-08

  HOMO is     7  A' =  -0.364329
  LUMO is     3  A" =   0.180354

  total scf energy = -342.4443183256

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   P   0.0010853541  -0.0417268213  -0.0000000000
       2   H   0.0046785652   0.0136863266  -0.0083275594
       3   H   0.0046785652   0.0136863266   0.0083275594
       4   H  -0.0104424845   0.0143541681   0.0000000000
Value of the MolecularEnergy: -342.4443183256


  Gradient of the MolecularEnergy:
      1   -0.0244323494
      2   -0.0009097296
      3   -0.0167293917
      4    0.0000352234

  Function Parameters:
    value_accuracy    = 3.891988e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.891988e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3P
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     P [   -0.0030062008     0.4698128553     0.0000000000]
         2     H [   -0.6149106543    -0.1558454669     1.0546274364]
         3     H [   -0.6149106543    -0.1558454669    -1.0546274364]
         4     H [    1.2128275196    -0.1581219416     0.0000000000]
      }
    )
    Atomic Masses:
       30.97376    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.37044    1    2         P-H
      STRE       s2     1.37044    1    3         P-H
      STRE       s3     1.36841    1    4         P-H
    Bends:
      BEND       b1   100.62737    2    1    3      H-P-H
      BEND       b2   100.79065    2    1    4      H-P-H
      BEND       b3   100.79065    3    1    4      H-P-H
    Out of Plane:
      OUT        o1    73.05249    2    1    3    4   H-P-H-H
      OUT        o2   -73.05249    3    1    2    4   H-P-H-H
      OUT        o3    72.95148    4    1    2    3   H-P-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 25
    nshell = 11
    nprim  = 29
    name = "6-31G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    P    0.117212  5.471069  9.370277  0.041441
      2    H   -0.039054  1.039054
      3    H   -0.039054  1.039054
      4    H   -0.039104  1.039104

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 7 2 ]

  The following keywords in "basis2_ph3scf631gscs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.47 0.48
  NAO:                        0.01 0.01
  calc:                       0.36 0.36
    compute gradient:         0.16 0.16
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.14 0.14
        contribution:         0.08 0.07
          start thread:       0.08 0.07
          stop thread:        0.00 0.00
        setup:                0.06 0.06
    vector:                   0.20 0.20
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.19 0.18
        accum:                0.00 0.00
        ao_gmat:              0.16 0.15
          start thread:       0.16 0.15
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01
  input:                      0.10 0.10
    vector:                   0.02 0.03
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:25 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scf631gscs.qci0000644001335200001440000000437010250460735023145 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scf631gsscs.in0000644001335200001440000000305510250460735023161 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     P     [    -0.003006200800     0.469812855300     0.000000000000 ]
     H     [    -0.614910654300    -0.155845466900     1.054627436400 ]
     H     [    -0.614910654300    -0.155845466900    -1.054627436400 ]
     H     [     1.212827519600    -0.158121941600     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scf631gsscs.out0000644001335200001440000002161410250460735023363 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n106
  Start Time: Sun Jan  9 18:48:18 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             9     3
      Maximum orthogonalization residual = 1.97637
      Minimum orthogonalization residual = 0.273929
      docc = [ 7 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   18.1371373021

                      3634 integrals
      iter     1 energy = -338.3388187808 delta = 6.57476e-01
                      3622 integrals
      iter     2 energy = -338.6241201908 delta = 1.66433e-01
                      3634 integrals
      iter     3 energy = -338.6296004108 delta = 2.56912e-02
                      3634 integrals
      iter     4 energy = -338.6301007379 delta = 1.05465e-02
                      3634 integrals
      iter     5 energy = -338.6301095294 delta = 1.34679e-03
                      3632 integrals
      iter     6 energy = -338.6301096873 delta = 1.87478e-04
                      3634 integrals
      iter     7 energy = -338.6301097181 delta = 3.97256e-06

      HOMO is     7  A' =  -0.273200
      LUMO is     3  A" =   0.524454

      total scf energy = -338.6301097181

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            23    11
        Maximum orthogonalization residual = 4.94866
        Minimum orthogonalization residual = 0.011135
        The number of electrons in the projected density = 17.9736

  docc = [ 7 2 ]
  nbasis = 34

  Molecular formula H3P

  MPQC options:
    matrixkit     = 
    filename      = basis2_ph3scf631gsscs
    restart_file  = basis2_ph3scf631gsscs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 155409 bytes
  integral cache = 31835071 bytes
  nuclear repulsion energy =   18.1371373021

                130346 integrals
  iter     1 energy = -342.2616617781 delta = 2.22202e-01
                134875 integrals
  iter     2 energy = -342.4432206774 delta = 4.22450e-02
                133788 integrals
  iter     3 energy = -342.4499614149 delta = 6.90396e-03
                135145 integrals
  iter     4 energy = -342.4505512985 delta = 2.81238e-03
                132798 integrals
  iter     5 energy = -342.4505968683 delta = 8.66462e-04
                135604 integrals
  iter     6 energy = -342.4505981483 delta = 1.83386e-04
                135604 integrals
  iter     7 energy = -342.4505981688 delta = 1.74769e-05
                133434 integrals
  iter     8 energy = -342.4505981698 delta = 4.85914e-06
                135604 integrals
  iter     9 energy = -342.4505981699 delta = 1.74336e-06
                131551 integrals
  iter    10 energy = -342.4505981699 delta = 2.54263e-07
                135604 integrals
  iter    11 energy = -342.4505981699 delta = 5.94461e-08

  HOMO is     7  A' =  -0.363759
  LUMO is     3  A" =   0.180744

  total scf energy = -342.4505981699

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   P   0.0010645818  -0.0413185361  -0.0000000000
       2   H   0.0050861697   0.0135535890  -0.0090282313
       3   H   0.0050861697   0.0135535890   0.0090282313
       4   H  -0.0112369212   0.0142113581   0.0000000000
Value of the MolecularEnergy: -342.4505981699


  Gradient of the MolecularEnergy:
      1   -0.0241995351
      2   -0.0008916681
      3   -0.0181319922
      4    0.0000272201

  Function Parameters:
    value_accuracy    = 3.762437e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.762437e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3P
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     P [   -0.0030062008     0.4698128553     0.0000000000]
         2     H [   -0.6149106543    -0.1558454669     1.0546274364]
         3     H [   -0.6149106543    -0.1558454669    -1.0546274364]
         4     H [    1.2128275196    -0.1581219416     0.0000000000]
      }
    )
    Atomic Masses:
       30.97376    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.37044    1    2         P-H
      STRE       s2     1.37044    1    3         P-H
      STRE       s3     1.36841    1    4         P-H
    Bends:
      BEND       b1   100.62737    2    1    3      H-P-H
      BEND       b2   100.79065    2    1    4      H-P-H
      BEND       b3   100.79065    3    1    4      H-P-H
    Out of Plane:
      OUT        o1    73.05249    2    1    3    4   H-P-H-H
      OUT        o2   -73.05249    3    1    2    4   H-P-H-H
      OUT        o3    72.95148    4    1    2    3   H-P-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 34
    nshell = 14
    nprim  = 32
    name = "6-31G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    P    0.112280  5.469686  9.379223  0.038811
      2    H   -0.037404  1.035307  0.002097
      3    H   -0.037404  1.035307  0.002097
      4    H   -0.037473  1.035362  0.002111

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 7 2 ]

  The following keywords in "basis2_ph3scf631gsscs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.71 0.71
  NAO:                        0.02 0.02
  calc:                       0.58 0.58
    compute gradient:         0.28 0.27
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  0.25 0.24
        contribution:         0.18 0.18
          start thread:       0.18 0.17
          stop thread:        0.00 0.00
        setup:                0.07 0.07
    vector:                   0.30 0.31
      density:                0.02 0.00
      evals:                  0.01 0.01
      extrap:                 0.02 0.01
      fock:                   0.24 0.28
        accum:                0.00 0.00
        ao_gmat:              0.20 0.24
          start thread:       0.20 0.24
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.03 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.02
  input:                      0.11 0.11
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:48:18 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scf631gsscs.qci0000644001335200001440000000437110250460735023331 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31G**
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scf631ppgcs.in0000644001335200001440000000305510250460735023153 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     P     [    -0.003006200800     0.469812855300     0.000000000000 ]
     H     [    -0.614910654300    -0.155845466900     1.054627436400 ]
     H     [    -0.614910654300    -0.155845466900    -1.054627436400 ]
     H     [     1.212827519600    -0.158121941600     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scf631ppgcs.out0000644001335200001440000002153110250460735023353 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n88
  Start Time: Sun Jan  9 18:47:48 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPg.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             9     3
      Maximum orthogonalization residual = 1.97637
      Minimum orthogonalization residual = 0.273929
      docc = [ 7 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   18.1371373021

                      3634 integrals
      iter     1 energy = -338.3388187808 delta = 6.57476e-01
                      3622 integrals
      iter     2 energy = -338.6241201908 delta = 1.66433e-01
                      3634 integrals
      iter     3 energy = -338.6296004108 delta = 2.56912e-02
                      3634 integrals
      iter     4 energy = -338.6301007379 delta = 1.05465e-02
                      3634 integrals
      iter     5 energy = -338.6301095294 delta = 1.34679e-03
                      3632 integrals
      iter     6 energy = -338.6301096873 delta = 1.87478e-04
                      3634 integrals
      iter     7 energy = -338.6301097181 delta = 3.97256e-06

      HOMO is     7  A' =  -0.273200
      LUMO is     3  A" =   0.524454

      total scf energy = -338.6301097181

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            19     7
        Maximum orthogonalization residual = 6.18843
        Minimum orthogonalization residual = 0.0012588
        The number of electrons in the projected density = 17.9747

  docc = [ 7 2 ]
  nbasis = 26

  Molecular formula H3P

  MPQC options:
    matrixkit     = 
    filename      = basis2_ph3scf631ppgcs
    restart_file  = basis2_ph3scf631ppgcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 65393 bytes
  integral cache = 31928991 bytes
  nuclear repulsion energy =   18.1371373021

                 50826 integrals
  iter     1 energy = -342.2716308656 delta = 2.93261e-01
                 50826 integrals
  iter     2 energy = -342.3871858393 delta = 6.04186e-02
                 50824 integrals
  iter     3 energy = -342.3927341247 delta = 1.78355e-02
                 50826 integrals
  iter     4 energy = -342.3933893653 delta = 4.10852e-03
                 50822 integrals
  iter     5 energy = -342.3934577156 delta = 1.47355e-03
                 50826 integrals
  iter     6 energy = -342.3934600070 delta = 2.52486e-04
                 50818 integrals
  iter     7 energy = -342.3934601287 delta = 6.56780e-05
                 50826 integrals
  iter     8 energy = -342.3934601317 delta = 9.52079e-06
                 50822 integrals
  iter     9 energy = -342.3934601320 delta = 2.73183e-06
                 50826 integrals
  iter    10 energy = -342.3934601319 delta = 4.20853e-07
                 50813 integrals
  iter    11 energy = -342.3934601319 delta = 6.26578e-08

  HOMO is     7  A' =  -0.365512
  LUMO is     8  A' =   0.042965

  total scf energy = -342.3934601319

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   P   0.0010242914  -0.0449382176  -0.0000000000
       2   H   0.0095897818   0.0147588290  -0.0168032123
       3   H   0.0095897818   0.0147588290   0.0168032123
       4   H  -0.0202038550   0.0154205596   0.0000000000
Value of the MolecularEnergy: -342.3934601319


  Gradient of the MolecularEnergy:
      1   -0.0263752988
      2   -0.0008540791
      3   -0.0336981792
      4   -0.0000316292

  Function Parameters:
    value_accuracy    = 7.348787e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.348787e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3P
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     P [   -0.0030062008     0.4698128553     0.0000000000]
         2     H [   -0.6149106543    -0.1558454669     1.0546274364]
         3     H [   -0.6149106543    -0.1558454669    -1.0546274364]
         4     H [    1.2128275196    -0.1581219416     0.0000000000]
      }
    )
    Atomic Masses:
       30.97376    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.37044    1    2         P-H
      STRE       s2     1.37044    1    3         P-H
      STRE       s3     1.36841    1    4         P-H
    Bends:
      BEND       b1   100.62737    2    1    3      H-P-H
      BEND       b2   100.79065    2    1    4      H-P-H
      BEND       b3   100.79065    3    1    4      H-P-H
    Out of Plane:
      OUT        o1    73.05249    2    1    3    4   H-P-H-H
      OUT        o2   -73.05249    3    1    2    4   H-P-H-H
      OUT        o3    72.95148    4    1    2    3   H-P-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 26
    nshell = 14
    nprim  = 32
    name = "6-31++G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    P    0.059570  5.484197  9.456233
      2    H   -0.019851  1.019851
      3    H   -0.019851  1.019851
      4    H   -0.019868  1.019868

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 7 2 ]

  The following keywords in "basis2_ph3scf631ppgcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.54 0.54
  NAO:                        0.02 0.02
  calc:                       0.42 0.42
    compute gradient:         0.19 0.19
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.02
      overlap gradient:       0.01 0.00
      two electron gradient:  0.17 0.17
        contribution:         0.11 0.11
          start thread:       0.11 0.11
          stop thread:        0.00 0.00
        setup:                0.06 0.06
    vector:                   0.23 0.23
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.01
      fock:                   0.20 0.20
        accum:                0.00 0.00
        ao_gmat:              0.18 0.17
          start thread:       0.18 0.17
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.02
  input:                      0.10 0.10
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:48 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scf631ppgcs.qci0000644001335200001440000000437110250460735023323 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31++G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scf631ppgscs.in0000644001335200001440000000305610250460735023337 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     P     [    -0.003006200800     0.469812855300     0.000000000000 ]
     H     [    -0.614910654300    -0.155845466900     1.054627436400 ]
     H     [    -0.614910654300    -0.155845466900    -1.054627436400 ]
     H     [     1.212827519600    -0.158121941600     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scf631ppgscs.out0000644001335200001440000002171710250460735023544 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n97
  Start Time: Sun Jan  9 18:48:12 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPgS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             9     3
      Maximum orthogonalization residual = 1.97637
      Minimum orthogonalization residual = 0.273929
      docc = [ 7 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   18.1371373021

                      3634 integrals
      iter     1 energy = -338.3388187808 delta = 6.57476e-01
                      3622 integrals
      iter     2 energy = -338.6241201908 delta = 1.66433e-01
                      3634 integrals
      iter     3 energy = -338.6296004108 delta = 2.56912e-02
                      3634 integrals
      iter     4 energy = -338.6301007379 delta = 1.05465e-02
                      3634 integrals
      iter     5 energy = -338.6301095294 delta = 1.34679e-03
                      3632 integrals
      iter     6 energy = -338.6301096873 delta = 1.87478e-04
                      3634 integrals
      iter     7 energy = -338.6301097181 delta = 3.97256e-06

      HOMO is     7  A' =  -0.273200
      LUMO is     3  A" =   0.524454

      total scf energy = -338.6301097181

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            23     9
        Maximum orthogonalization residual = 7.03017
        Minimum orthogonalization residual = 0.00125722
        The number of electrons in the projected density = 17.9761

  docc = [ 7 2 ]
  nbasis = 32

  Molecular formula H3P

  MPQC options:
    matrixkit     = 
    filename      = basis2_ph3scf631ppgscs
    restart_file  = basis2_ph3scf631ppgscs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 159072 bytes
  integral cache = 31832480 bytes
  nuclear repulsion energy =   18.1371373021

                122592 integrals
  iter     1 energy = -342.2621853725 delta = 2.39998e-01
                122592 integrals
  iter     2 energy = -342.4377478259 delta = 5.20858e-02
                122590 integrals
  iter     3 energy = -342.4445310875 delta = 1.42052e-02
                122592 integrals
  iter     4 energy = -342.4452075601 delta = 3.64666e-03
                122588 integrals
  iter     5 energy = -342.4452694173 delta = 1.16386e-03
                122592 integrals
  iter     6 energy = -342.4452727541 delta = 2.23798e-04
                122588 integrals
  iter     7 energy = -342.4452728913 delta = 4.58636e-05
                122592 integrals
  iter     8 energy = -342.4452728953 delta = 8.51461e-06
                122583 integrals
  iter     9 energy = -342.4452728957 delta = 2.74467e-06
                122592 integrals
  iter    10 energy = -342.4452728957 delta = 4.80544e-07
                122588 integrals
  iter    11 energy = -342.4452728957 delta = 8.07561e-08
                122592 integrals
  iter    12 energy = -342.4452728957 delta = 2.65599e-08

  HOMO is     7  A' =  -0.366079
  LUMO is     8  A' =   0.044740

  total scf energy = -342.4452728957

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   P   0.0010831287  -0.0411363333   0.0000000000
       2   H   0.0047066759   0.0134902741  -0.0083763303
       3   H   0.0047066759   0.0134902741   0.0083763303
       4   H  -0.0104964804   0.0141557852   0.0000000000
Value of the MolecularEnergy: -342.4452728957


  Gradient of the MolecularEnergy:
      1   -0.0240879465
      2   -0.0009073201
      3   -0.0168312583
      4    0.0000331953

  Function Parameters:
    value_accuracy    = 3.580857e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.580857e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3P
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     P [   -0.0030062008     0.4698128553     0.0000000000]
         2     H [   -0.6149106543    -0.1558454669     1.0546274364]
         3     H [   -0.6149106543    -0.1558454669    -1.0546274364]
         4     H [    1.2128275196    -0.1581219416     0.0000000000]
      }
    )
    Atomic Masses:
       30.97376    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.37044    1    2         P-H
      STRE       s2     1.37044    1    3         P-H
      STRE       s3     1.36841    1    4         P-H
    Bends:
      BEND       b1   100.62737    2    1    3      H-P-H
      BEND       b2   100.79065    2    1    4      H-P-H
      BEND       b3   100.79065    3    1    4      H-P-H
    Out of Plane:
      OUT        o1    73.05249    2    1    3    4   H-P-H-H
      OUT        o2   -73.05249    3    1    2    4   H-P-H-H
      OUT        o3    72.95148    4    1    2    3   H-P-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 32
    nshell = 15
    nprim  = 33
    name = "6-31++G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    P    0.157020  5.480258  9.321084  0.041639
      2    H   -0.052303  1.052303
      3    H   -0.052303  1.052303
      4    H   -0.052413  1.052413

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 7 2 ]

  The following keywords in "basis2_ph3scf631ppgscs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.68 0.68
  NAO:                        0.02 0.02
  calc:                       0.56 0.56
    compute gradient:         0.23 0.23
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.00 0.01
      two electron gradient:  0.21 0.21
        contribution:         0.14 0.14
          start thread:       0.14 0.14
          stop thread:        0.00 0.00
        setup:                0.07 0.07
    vector:                   0.32 0.32
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.02 0.01
      fock:                   0.28 0.29
        accum:                0.00 0.00
        ao_gmat:              0.25 0.25
          start thread:       0.25 0.25
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.10 0.10
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:48:13 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scf631ppgscs.qci0000644001335200001440000000437210250460735023507 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31++G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scf631ppgsscs.in0000644001335200001440000000305710250460735023523 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     P     [    -0.003006200800     0.469812855300     0.000000000000 ]
     H     [    -0.614910654300    -0.155845466900     1.054627436400 ]
     H     [    -0.614910654300    -0.155845466900    -1.054627436400 ]
     H     [     1.212827519600    -0.158121941600     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scf631ppgsscs.out0000644001335200001440000002176210250460735023727 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n84
  Start Time: Sun Jan  9 18:48:26 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPgSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             9     3
      Maximum orthogonalization residual = 1.97637
      Minimum orthogonalization residual = 0.273929
      docc = [ 7 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   18.1371373021

                      3634 integrals
      iter     1 energy = -338.3388187808 delta = 6.57476e-01
                      3622 integrals
      iter     2 energy = -338.6241201908 delta = 1.66433e-01
                      3634 integrals
      iter     3 energy = -338.6296004108 delta = 2.56912e-02
                      3634 integrals
      iter     4 energy = -338.6301007379 delta = 1.05465e-02
                      3634 integrals
      iter     5 energy = -338.6301095294 delta = 1.34679e-03
                      3632 integrals
      iter     6 energy = -338.6301096873 delta = 1.87478e-04
                      3634 integrals
      iter     7 energy = -338.6301097181 delta = 3.97256e-06

      HOMO is     7  A' =  -0.273200
      LUMO is     3  A" =   0.524454

      total scf energy = -338.6301097181

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            28    13
        Maximum orthogonalization residual = 7.06322
        Minimum orthogonalization residual = 0.00125584
        The number of electrons in the projected density = 17.9763

  docc = [ 7 2 ]
  nbasis = 41

  Molecular formula H3P

  MPQC options:
    matrixkit     = 
    filename      = basis2_ph3scf631ppgsscs
    restart_file  = basis2_ph3scf631ppgsscs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 170739 bytes
  integral cache = 31815485 bytes
  nuclear repulsion energy =   18.1371373021

                268308 integrals
  iter     1 energy = -342.2586879142 delta = 1.88021e-01
                271227 integrals
  iter     2 energy = -342.4436831641 delta = 4.03874e-02
                270717 integrals
  iter     3 energy = -342.4508440286 delta = 1.12133e-02
                271686 integrals
  iter     4 energy = -342.4515558191 delta = 2.91791e-03
                270798 integrals
  iter     5 energy = -342.4516185364 delta = 9.21840e-04
                271686 integrals
  iter     6 energy = -342.4516217675 delta = 1.71319e-04
                270731 integrals
  iter     7 energy = -342.4516218996 delta = 3.52725e-05
                271686 integrals
  iter     8 energy = -342.4516219044 delta = 7.43991e-06
                270711 integrals
  iter     9 energy = -342.4516219048 delta = 2.14799e-06
                271686 integrals
  iter    10 energy = -342.4516219048 delta = 4.55132e-07
                270727 integrals
  iter    11 energy = -342.4516219048 delta = 9.92406e-08
                271686 integrals
  iter    12 energy = -342.4516219048 delta = 2.45170e-08

  HOMO is     7  A' =  -0.365524
  LUMO is     8  A' =   0.044531

  total scf energy = -342.4516219048

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   P   0.0010637220  -0.0407014011  -0.0000000000
       2   H   0.0051215347   0.0133484299  -0.0090897806
       3   H   0.0051215347   0.0133484299   0.0090897806
       4   H  -0.0113067915   0.0140045413  -0.0000000000
Value of the MolecularEnergy: -342.4516219048


  Gradient of the MolecularEnergy:
      1   -0.0238396769
      2   -0.0008903525
      3   -0.0182603165
      4    0.0000252129

  Function Parameters:
    value_accuracy    = 4.131297e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.131297e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3P
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     P [   -0.0030062008     0.4698128553     0.0000000000]
         2     H [   -0.6149106543    -0.1558454669     1.0546274364]
         3     H [   -0.6149106543    -0.1558454669    -1.0546274364]
         4     H [    1.2128275196    -0.1581219416     0.0000000000]
      }
    )
    Atomic Masses:
       30.97376    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.37044    1    2         P-H
      STRE       s2     1.37044    1    3         P-H
      STRE       s3     1.36841    1    4         P-H
    Bends:
      BEND       b1   100.62737    2    1    3      H-P-H
      BEND       b2   100.79065    2    1    4      H-P-H
      BEND       b3   100.79065    3    1    4      H-P-H
    Out of Plane:
      OUT        o1    73.05249    2    1    3    4   H-P-H-H
      OUT        o2   -73.05249    3    1    2    4   H-P-H-H
      OUT        o3    72.95148    4    1    2    3   H-P-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 41
    nshell = 18
    nprim  = 36
    name = "6-31++G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    P    0.151812  5.478660  9.330535  0.038993
      2    H   -0.050561  1.048418  0.002143
      3    H   -0.050561  1.048418  0.002143
      4    H   -0.050690  1.048532  0.002158

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 7 2 ]

  The following keywords in "basis2_ph3scf631ppgsscs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         1.04 1.05
  NAO:                        0.04 0.03
  calc:                       0.91 0.91
    compute gradient:         0.39 0.39
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.01 0.01
      two electron gradient:  0.35 0.36
        contribution:         0.28 0.28
          start thread:       0.28 0.28
          stop thread:        0.00 0.00
        setup:                0.07 0.07
    vector:                   0.52 0.52
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.02 0.01
      fock:                   0.47 0.48
        accum:                0.00 0.00
        ao_gmat:              0.42 0.43
          start thread:       0.42 0.42
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.01
        setup:                0.03 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.03
  input:                      0.09 0.11
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:27 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scf631ppgsscs.qci0000644001335200001440000000437310250460735023673 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31++G**
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfaugccpv5zcs.in0000644001335200001440000000306110250460735024037 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     P     [    -0.003006200800     0.469812855300     0.000000000000 ]
     H     [    -0.614910654300    -0.155845466900     1.054627436400 ]
     H     [    -0.614910654300    -0.155845466900    -1.054627436400 ]
     H     [     1.212827519600    -0.158121941600     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pV5Z"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfaugccpv5zcs.out0000644001335200001440000002246610250460735024252 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n98
  Start Time: Sun Jan  9 18:49:02 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pv5z.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             9     3
      Maximum orthogonalization residual = 1.97637
      Minimum orthogonalization residual = 0.273929
      docc = [ 7 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   18.1371373021

                      3634 integrals
      iter     1 energy = -338.3388187808 delta = 6.57476e-01
                      3622 integrals
      iter     2 energy = -338.6241201908 delta = 1.66433e-01
                      3634 integrals
      iter     3 energy = -338.6296004108 delta = 2.56912e-02
                      3634 integrals
      iter     4 energy = -338.6301007379 delta = 1.05465e-02
                      3634 integrals
      iter     5 energy = -338.6301095294 delta = 1.34679e-03
                      3632 integrals
      iter     6 energy = -338.6301096873 delta = 1.87478e-04
                      3634 integrals
      iter     7 energy = -338.6301097181 delta = 3.97256e-06

      HOMO is     7  A' =  -0.273200
      LUMO is     3  A" =   0.524454

      total scf energy = -338.6301097181

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):           210   161
        Maximum orthogonalization residual = 10.5612
        Minimum orthogonalization residual = 9.89129e-06
        The number of electrons in the projected density = 17.9908

  docc = [ 7 2 ]
  nbasis = 371

  Molecular formula H3P

  MPQC options:
    matrixkit     = 
    filename      = basis2_ph3scfaugccpv5zcs
    restart_file  = basis2_ph3scfaugccpv5zcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15199861 bytes
  integral cache = 15696043 bytes
  nuclear repulsion energy =   18.1371373021

            1291260037 integrals
  iter     1 energy = -342.0068650174 delta = 1.58957e-01
            1291448850 integrals
  iter     2 energy = -342.4807682610 delta = 1.55202e-01
            1317765030 integrals
  iter     3 energy = -342.4903771398 delta = 1.70292e-03
            1293277341 integrals
  iter     4 energy = -342.4912797977 delta = 4.93222e-04
            1335774312 integrals
  iter     5 energy = -342.4913339725 delta = 1.03369e-04
            1303623800 integrals
  iter     6 energy = -342.4913556008 delta = 9.01432e-05
            1347818710 integrals
  iter     7 energy = -342.4913558626 delta = 1.02780e-05
            1294273672 integrals
  iter     8 energy = -342.4913558835 delta = 1.95050e-06
            1283783798 integrals
  iter     9 energy = -342.4913558869 delta = 1.03331e-06
            1356223866 integrals
  iter    10 energy = -342.4913558870 delta = 9.83830e-08
            1301596294 integrals
  iter    11 energy = -342.4913558870 delta = 6.65846e-08

  HOMO is     7  A' =  -0.366463
  LUMO is     8  A' =   0.022171

  total scf energy = -342.4913558870

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   P   0.0010293171  -0.0393132858   0.0000000000
       2   H   0.0047799775   0.0128930697  -0.0084930934
       3   H   0.0047799775   0.0128930697   0.0084930934
       4   H  -0.0105892721   0.0135271464   0.0000000000
Value of the MolecularEnergy: -342.4913558870


  Gradient of the MolecularEnergy:
      1   -0.0230243298
      2   -0.0008615751
      3   -0.0170611465
      4    0.0000249428

  Function Parameters:
    value_accuracy    = 4.097580e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.097580e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3P
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     P [   -0.0030062008     0.4698128553     0.0000000000]
         2     H [   -0.6149106543    -0.1558454669     1.0546274364]
         3     H [   -0.6149106543    -0.1558454669    -1.0546274364]
         4     H [    1.2128275196    -0.1581219416     0.0000000000]
      }
    )
    Atomic Masses:
       30.97376    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.37044    1    2         P-H
      STRE       s2     1.37044    1    3         P-H
      STRE       s3     1.36841    1    4         P-H
    Bends:
      BEND       b1   100.62737    2    1    3      H-P-H
      BEND       b2   100.79065    2    1    4      H-P-H
      BEND       b3   100.79065    3    1    4      H-P-H
    Out of Plane:
      OUT        o1    73.05249    2    1    3    4   H-P-H-H
      OUT        o2   -73.05249    3    1    2    4   H-P-H-H
      OUT        o3    72.95148    4    1    2    3   H-P-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 371
    nshell = 86
    nprim  = 117
    name = "aug-cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    P    0.192883  5.486319  9.284299  0.033860  0.001849  0.000500  0.000289
      2    H   -0.064178  1.054810  0.007677  0.000929  0.000624  0.000138
      3    H   -0.064178  1.054810  0.007677  0.000929  0.000624  0.000138
      4    H   -0.064527  1.055083  0.007738  0.000940  0.000628  0.000138

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 7 2 ]

  The following keywords in "basis2_ph3scfaugccpv5zcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU    Wall
mpqc:                         8010.98 8011.29
  NAO:                           3.04    3.04
  calc:                       8006.02 8006.33
    compute gradient:         2434.91 2435.00
      nuc rep:                   0.00    0.00
      one electron gradient:     8.28    8.28
      overlap gradient:          1.70    1.70
      two electron gradient:  2424.93 2425.02
        contribution:         2404.23 2404.32
          start thread:       2404.18 2404.27
          stop thread:           0.00    0.00
        setup:                  20.70   20.70
    vector:                   5571.11 5571.33
      density:                   0.36    0.34
      evals:                     2.21    2.23
      extrap:                    1.40    1.37
      fock:                   5565.03 5565.26
        accum:                   0.00    0.00
        ao_gmat:              5560.66 5560.85
          start thread:       5560.66 5560.85
          stop thread:           0.00    0.00
        init pmax:               0.01    0.02
        local data:              0.45    0.45
        setup:                   1.44    1.47
        sum:                     0.00    0.00
        symm:                    2.16    2.18
  input:                         1.91    1.92
    vector:                      0.03    0.03
      density:                   0.01    0.00
      evals:                     0.00    0.00
      extrap:                    0.01    0.00
      fock:                      0.01    0.02
        accum:                   0.00    0.00
        ao_gmat:                 0.01    0.01
          start thread:          0.01    0.01
          stop thread:           0.00    0.00
        init pmax:               0.00    0.00
        local data:              0.00    0.00
        setup:                   0.00    0.00
        sum:                     0.00    0.00
        symm:                    0.00    0.00

  End Time: Sun Jan  9 21:02:33 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfaugccpv5zcs.qci0000644001335200001440000000437510250460735024216 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
aug-cc-pV5Z
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfaugccpvdzcs.in0000644001335200001440000000306110250460735024116 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     P     [    -0.003006200800     0.469812855300     0.000000000000 ]
     H     [    -0.614910654300    -0.155845466900     1.054627436400 ]
     H     [    -0.614910654300    -0.155845466900    -1.054627436400 ]
     H     [     1.212827519600    -0.158121941600     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfaugccpvdzcs.out0000644001335200001440000002177310250460735024331 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n106
  Start Time: Sun Jan  9 18:48:19 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             9     3
      Maximum orthogonalization residual = 1.97637
      Minimum orthogonalization residual = 0.273929
      docc = [ 7 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   18.1371373021

                      3634 integrals
      iter     1 energy = -338.3388187808 delta = 6.57476e-01
                      3622 integrals
      iter     2 energy = -338.6241201908 delta = 1.66433e-01
                      3634 integrals
      iter     3 energy = -338.6296004108 delta = 2.56912e-02
                      3634 integrals
      iter     4 energy = -338.6301007379 delta = 1.05465e-02
                      3634 integrals
      iter     5 energy = -338.6301095294 delta = 1.34679e-03
                      3632 integrals
      iter     6 energy = -338.6301096873 delta = 1.87478e-04
                      3634 integrals
      iter     7 energy = -338.6301097181 delta = 3.97256e-06

      HOMO is     7  A' =  -0.273200
      LUMO is     3  A" =   0.524454

      total scf energy = -338.6301097181

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            35    19
        Maximum orthogonalization residual = 6.86311
        Minimum orthogonalization residual = 0.000297424
        The number of electrons in the projected density = 17.9753

  docc = [ 7 2 ]
  nbasis = 54

  Molecular formula H3P

  MPQC options:
    matrixkit     = 
    filename      = basis2_ph3scfaugccpvdzcs
    restart_file  = basis2_ph3scfaugccpvdzcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 299268 bytes
  integral cache = 31676972 bytes
  nuclear repulsion energy =   18.1371373021

                742594 integrals
  iter     1 energy = -342.2847905225 delta = 1.48700e-01
                742837 integrals
  iter     2 energy = -342.4593084573 delta = 6.15224e-02
                742837 integrals
  iter     3 energy = -342.4667778049 delta = 1.06199e-02
                742837 integrals
  iter     4 energy = -342.4674143846 delta = 2.62448e-03
                742837 integrals
  iter     5 energy = -342.4674765476 delta = 7.44712e-04
                742837 integrals
  iter     6 energy = -342.4674837917 delta = 2.66474e-04
                742837 integrals
  iter     7 energy = -342.4674841127 delta = 5.97763e-05
                742837 integrals
  iter     8 energy = -342.4674841187 delta = 6.06867e-06
                742837 integrals
  iter     9 energy = -342.4674841193 delta = 2.11051e-06
                742837 integrals
  iter    10 energy = -342.4674841194 delta = 5.21709e-07
                742837 integrals
  iter    11 energy = -342.4674841194 delta = 5.92858e-08
                742837 integrals
  iter    12 energy = -342.4674841194 delta = 1.40383e-08

  HOMO is     7  A' =  -0.365639
  LUMO is     8  A' =   0.035096

  total scf energy = -342.4674841194

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   P   0.0010531062  -0.0488329048   0.0000000000
       2   H   0.0080643163   0.0160511759  -0.0141576104
       3   H   0.0080643163   0.0160511759   0.0141576104
       4   H  -0.0171817388   0.0167305531   0.0000000000
Value of the MolecularEnergy: -342.4674841194


  Gradient of the MolecularEnergy:
      1   -0.0286283257
      2   -0.0008854538
      3   -0.0283754895
      4    0.0000148323

  Function Parameters:
    value_accuracy    = 2.279811e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.279811e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3P
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     P [   -0.0030062008     0.4698128553     0.0000000000]
         2     H [   -0.6149106543    -0.1558454669     1.0546274364]
         3     H [   -0.6149106543    -0.1558454669    -1.0546274364]
         4     H [    1.2128275196    -0.1581219416     0.0000000000]
      }
    )
    Atomic Masses:
       30.97376    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.37044    1    2         P-H
      STRE       s2     1.37044    1    3         P-H
      STRE       s3     1.36841    1    4         P-H
    Bends:
      BEND       b1   100.62737    2    1    3      H-P-H
      BEND       b2   100.79065    2    1    4      H-P-H
      BEND       b3   100.79065    3    1    4      H-P-H
    Out of Plane:
      OUT        o1    73.05249    2    1    3    4   H-P-H-H
      OUT        o2   -73.05249    3    1    2    4   H-P-H-H
      OUT        o3    72.95148    4    1    2    3   H-P-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 54
    nshell = 23
    nprim  = 45
    name = "aug-cc-pVDZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    P    0.119968  5.477794  9.372686  0.029552
      2    H   -0.039898  1.034889  0.005010
      3    H   -0.039898  1.034889  0.005010
      4    H   -0.040171  1.035137  0.005035

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 7 2 ]

  The following keywords in "basis2_ph3scfaugccpvdzcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         4.90 4.91
  NAO:                        0.05 0.05
  calc:                       4.73 4.73
    compute gradient:         1.54 1.53
      nuc rep:                0.00 0.00
      one electron gradient:  0.06 0.06
      overlap gradient:       0.02 0.02
      two electron gradient:  1.46 1.45
        contribution:         0.95 0.95
          start thread:       0.94 0.95
          stop thread:        0.00 0.00
        setup:                0.51 0.50
    vector:                   3.19 3.19
      density:                0.00 0.01
      evals:                  0.00 0.02
      extrap:                 0.02 0.02
      fock:                   3.06 3.06
        accum:                0.00 0.00
        ao_gmat:              2.98 2.98
          start thread:       2.98 2.98
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.01
        setup:                0.04 0.02
        sum:                  0.00 0.00
        symm:                 0.03 0.04
  input:                      0.12 0.13
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:24 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfaugccpvdzcs.qci0000644001335200001440000000437510250460735024275 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
aug-cc-pVDZ
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfaugccpvqzcs.in0000644001335200001440000000306110250460735024133 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     P     [    -0.003006200800     0.469812855300     0.000000000000 ]
     H     [    -0.614910654300    -0.155845466900     1.054627436400 ]
     H     [    -0.614910654300    -0.155845466900    -1.054627436400 ]
     H     [     1.212827519600    -0.158121941600     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pVQZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfaugccpvqzcs.out0000644001335200001440000002225610250460735024343 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n88
  Start Time: Sun Jan  9 18:47:49 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvqz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             9     3
      Maximum orthogonalization residual = 1.97637
      Minimum orthogonalization residual = 0.273929
      docc = [ 7 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   18.1371373021

                      3634 integrals
      iter     1 energy = -338.3388187808 delta = 6.57476e-01
                      3622 integrals
      iter     2 energy = -338.6241201908 delta = 1.66433e-01
                      3634 integrals
      iter     3 energy = -338.6296004108 delta = 2.56912e-02
                      3634 integrals
      iter     4 energy = -338.6301007379 delta = 1.05465e-02
                      3634 integrals
      iter     5 energy = -338.6301095294 delta = 1.34679e-03
                      3632 integrals
      iter     6 energy = -338.6301096873 delta = 1.87478e-04
                      3634 integrals
      iter     7 energy = -338.6301097181 delta = 3.97256e-06

      HOMO is     7  A' =  -0.273200
      LUMO is     3  A" =   0.524454

      total scf energy = -338.6301097181

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):           129    93
        Maximum orthogonalization residual = 9.38235
        Minimum orthogonalization residual = 3.24343e-05
        The number of electrons in the projected density = 17.9827

  docc = [ 7 2 ]
  nbasis = 222

  Molecular formula H3P

  MPQC options:
    matrixkit     = 
    filename      = basis2_ph3scfaugccpvqzcs
    restart_file  = basis2_ph3scfaugccpvqzcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 4444475 bytes
  integral cache = 27159477 bytes
  nuclear repulsion energy =   18.1371373021

             176087542 integrals
  iter     1 energy = -342.2232483332 delta = 3.64481e-02
             176401531 integrals
  iter     2 energy = -342.4789429836 delta = 2.91682e-02
             178001477 integrals
  iter     3 energy = -342.4884350472 delta = 2.34625e-03
             176320066 integrals
  iter     4 energy = -342.4892948841 delta = 4.90549e-04
             179075653 integrals
  iter     5 energy = -342.4894219960 delta = 2.17047e-04
             177224049 integrals
  iter     6 energy = -342.4894429451 delta = 1.28444e-04
             179427962 integrals
  iter     7 energy = -342.4894431714 delta = 1.08198e-05
             176564830 integrals
  iter     8 energy = -342.4894431979 delta = 3.73917e-06
             179514707 integrals
  iter     9 energy = -342.4894431993 delta = 5.59062e-07
             176434828 integrals
  iter    10 energy = -342.4894431993 delta = 1.67838e-07
             179537152 integrals
  iter    11 energy = -342.4894431993 delta = 3.63722e-08

  HOMO is     7  A' =  -0.366385
  LUMO is     8  A' =   0.025663

  total scf energy = -342.4894431993

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   P   0.0010301457  -0.0399862153  -0.0000000000
       2   H   0.0050541551   0.0131164063  -0.0089658028
       3   H   0.0050541551   0.0131164063   0.0089658028
       4   H  -0.0111384558   0.0137534028  -0.0000000000
Value of the MolecularEnergy: -342.4894431993


  Gradient of the MolecularEnergy:
      1   -0.0234210474
      2   -0.0008625185
      3   -0.0180059467
      4    0.0000237893

  Function Parameters:
    value_accuracy    = 4.222674e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.222674e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3P
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     P [   -0.0030062008     0.4698128553     0.0000000000]
         2     H [   -0.6149106543    -0.1558454669     1.0546274364]
         3     H [   -0.6149106543    -0.1558454669    -1.0546274364]
         4     H [    1.2128275196    -0.1581219416     0.0000000000]
      }
    )
    Atomic Masses:
       30.97376    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.37044    1    2         P-H
      STRE       s2     1.37044    1    3         P-H
      STRE       s3     1.36841    1    4         P-H
    Bends:
      BEND       b1   100.62737    2    1    3      H-P-H
      BEND       b2   100.79065    2    1    4      H-P-H
      BEND       b3   100.79065    3    1    4      H-P-H
    Out of Plane:
      OUT        o1    73.05249    2    1    3    4   H-P-H-H
      OUT        o2   -73.05249    3    1    2    4   H-P-H-H
      OUT        o3    72.95148    4    1    2    3   H-P-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 222
    nshell = 61
    nprim  = 86
    name = "aug-cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    P    0.181034  5.488825  9.294446  0.033522  0.001886  0.000287
      2    H   -0.060228  1.051246  0.007583  0.001072  0.000327
      3    H   -0.060228  1.051246  0.007583  0.001072  0.000327
      4    H   -0.060579  1.051524  0.007641  0.001084  0.000330

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 7 2 ]

  The following keywords in "basis2_ph3scfaugccpvqzcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         726.09 726.08
  NAO:                          0.79   0.79
  calc:                       724.82 724.79
    compute gradient:         199.60 199.60
      nuc rep:                  0.00   0.00
      one electron gradient:    1.25   1.24
      overlap gradient:         0.38   0.38
      two electron gradient:  197.97 197.97
        contribution:         194.22 194.22
          start thread:       194.20 194.20
          stop thread:          0.00   0.00
        setup:                  3.75   3.76
    vector:                   525.21 525.20
      density:                  0.08   0.08
      evals:                    0.48   0.49
      extrap:                   0.33   0.32
      fock:                   523.88 523.86
        accum:                  0.00   0.00
        ao_gmat:              522.77 522.75
          start thread:       522.77 522.75
          stop thread:          0.00   0.00
        init pmax:              0.00   0.01
        local data:             0.16   0.16
        setup:                  0.34   0.35
        sum:                    0.00   0.00
        symm:                   0.53   0.53
  input:                        0.48   0.49
    vector:                     0.03   0.03
      density:                  0.00   0.00
      evals:                    0.00   0.00
      extrap:                   0.01   0.00
      fock:                     0.01   0.02
        accum:                  0.00   0.00
        ao_gmat:                0.01   0.01
          start thread:         0.01   0.01
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.00   0.00
        setup:                  0.00   0.00
        sum:                    0.00   0.00
        symm:                   0.00   0.00

  End Time: Sun Jan  9 18:59:55 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfaugccpvqzcs.qci0000644001335200001440000000437510250460735024312 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
aug-cc-pVQZ
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfaugccpvtzcs.in0000644001335200001440000000306110250460735024136 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     P     [    -0.003006200800     0.469812855300     0.000000000000 ]
     H     [    -0.614910654300    -0.155845466900     1.054627436400 ]
     H     [    -0.614910654300    -0.155845466900    -1.054627436400 ]
     H     [     1.212827519600    -0.158121941600     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pVTZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfaugccpvtzcs.out0000644001335200001440000002205010250460735024336 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n119
  Start Time: Sun Jan  9 18:48:15 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvtz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             9     3
      Maximum orthogonalization residual = 1.97637
      Minimum orthogonalization residual = 0.273929
      docc = [ 7 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   18.1371373021

                      3634 integrals
      iter     1 energy = -338.3388187808 delta = 6.57476e-01
                      3622 integrals
      iter     2 energy = -338.6241201908 delta = 1.66433e-01
                      3634 integrals
      iter     3 energy = -338.6296004108 delta = 2.56912e-02
                      3634 integrals
      iter     4 energy = -338.6301007379 delta = 1.05465e-02
                      3634 integrals
      iter     5 energy = -338.6301095294 delta = 1.34679e-03
                      3632 integrals
      iter     6 energy = -338.6301096873 delta = 1.87478e-04
                      3634 integrals
      iter     7 energy = -338.6301097181 delta = 3.97256e-06

      HOMO is     7  A' =  -0.273200
      LUMO is     3  A" =   0.524454

      total scf energy = -338.6301097181

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            72    47
        Maximum orthogonalization residual = 8.1576
        Minimum orthogonalization residual = 0.000159196
        The number of electrons in the projected density = 17.9796

  docc = [ 7 2 ]
  nbasis = 119

  Molecular formula H3P

  MPQC options:
    matrixkit     = 
    filename      = basis2_ph3scfaugccpvtzcs
    restart_file  = basis2_ph3scfaugccpvtzcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 1171700 bytes
  integral cache = 30714060 bytes
  nuclear repulsion energy =   18.1371373021

              15487391 integrals
  iter     1 energy = -342.2555185849 delta = 6.30777e-02
              15591866 integrals
  iter     2 energy = -342.4743837725 delta = 2.06229e-02
              15582228 integrals
  iter     3 energy = -342.4834726439 delta = 4.44371e-03
              15597738 integrals
  iter     4 energy = -342.4843268166 delta = 1.22811e-03
              15584151 integrals
  iter     5 energy = -342.4844838774 delta = 6.02969e-04
              15598062 integrals
  iter     6 energy = -342.4844894346 delta = 7.67108e-05
              15577007 integrals
  iter     7 energy = -342.4844896716 delta = 1.17249e-05
              15598062 integrals
  iter     8 energy = -342.4844896870 delta = 4.06711e-06
              15581469 integrals
  iter     9 energy = -342.4844896878 delta = 5.45628e-07
              15598062 integrals
  iter    10 energy = -342.4844896879 delta = 1.66868e-07
              15589706 integrals
  iter    11 energy = -342.4844896879 delta = 5.01508e-08

  HOMO is     7  A' =  -0.366351
  LUMO is     8  A' =   0.029372

  total scf energy = -342.4844896879

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   P   0.0010334387  -0.0415305298   0.0000000000
       2   H   0.0055885009   0.0136288234  -0.0098869901
       3   H   0.0055885009   0.0136288234   0.0098869901
       4   H  -0.0122104405   0.0142728830  -0.0000000000
Value of the MolecularEnergy: -342.4844896879


  Gradient of the MolecularEnergy:
      1   -0.0243301708
      2   -0.0008659722
      3   -0.0198460385
      4    0.0000224684

  Function Parameters:
    value_accuracy    = 5.656977e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.656977e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3P
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     P [   -0.0030062008     0.4698128553     0.0000000000]
         2     H [   -0.6149106543    -0.1558454669     1.0546274364]
         3     H [   -0.6149106543    -0.1558454669    -1.0546274364]
         4     H [    1.2128275196    -0.1581219416     0.0000000000]
      }
    )
    Atomic Masses:
       30.97376    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.37044    1    2         P-H
      STRE       s2     1.37044    1    3         P-H
      STRE       s3     1.36841    1    4         P-H
    Bends:
      BEND       b1   100.62737    2    1    3      H-P-H
      BEND       b2   100.79065    2    1    4      H-P-H
      BEND       b3   100.79065    3    1    4      H-P-H
    Out of Plane:
      OUT        o1    73.05249    2    1    3    4   H-P-H-H
      OUT        o2   -73.05249    3    1    2    4   H-P-H-H
      OUT        o3    72.95148    4    1    2    3   H-P-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 119
    nshell = 40
    nprim  = 64
    name = "aug-cc-pVTZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    P    0.171722  5.488173  9.313265  0.024884  0.001956
      2    H   -0.057118  1.048825  0.007600  0.000693
      3    H   -0.057118  1.048825  0.007600  0.000693
      4    H   -0.057485  1.049128  0.007652  0.000705

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 7 2 ]

  The following keywords in "basis2_ph3scfaugccpvtzcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         56.15 56.13
  NAO:                         0.20  0.21
  calc:                       55.74 55.72
    compute gradient:         15.48 15.48
      nuc rep:                 0.00  0.00
      one electron gradient:   0.24  0.24
      overlap gradient:        0.09  0.08
      two electron gradient:  15.15 15.15
        contribution:         13.98 13.99
          start thread:       13.98 13.98
          stop thread:         0.00  0.00
        setup:                 1.17  1.17
    vector:                   40.26 40.24
      density:                 0.00  0.02
      evals:                   0.10  0.09
      extrap:                  0.05  0.07
      fock:                   39.91 39.86
        accum:                 0.00  0.00
        ao_gmat:              39.56 39.57
          start thread:       39.56 39.56
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.07  0.05
        setup:                 0.10  0.09
        sum:                   0.00  0.00
        symm:                  0.17  0.14
  input:                       0.20  0.20
    vector:                    0.02  0.03
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.00
      fock:                    0.02  0.02
        accum:                 0.00  0.00
        ao_gmat:               0.02  0.01
          start thread:        0.02  0.01
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.00  0.00

  End Time: Sun Jan  9 18:49:12 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfaugccpvtzcs.qci0000644001335200001440000000437510250460735024315 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
aug-cc-pVTZ
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfccpv5zcs.in0000644001335200001440000000305510250460735023345 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     P     [    -0.003006200800     0.469812855300     0.000000000000 ]
     H     [    -0.614910654300    -0.155845466900     1.054627436400 ]
     H     [    -0.614910654300    -0.155845466900    -1.054627436400 ]
     H     [     1.212827519600    -0.158121941600     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pV5Z"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfccpv5zcs.out0000644001335200001440000002244410250460735023551 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n97
  Start Time: Sun Jan  9 18:48:13 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pv5z.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             9     3
      Maximum orthogonalization residual = 1.97637
      Minimum orthogonalization residual = 0.273929
      docc = [ 7 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   18.1371373021

                      3634 integrals
      iter     1 energy = -338.3388187808 delta = 6.57476e-01
                      3622 integrals
      iter     2 energy = -338.6241201908 delta = 1.66433e-01
                      3634 integrals
      iter     3 energy = -338.6296004108 delta = 2.56912e-02
                      3634 integrals
      iter     4 energy = -338.6301007379 delta = 1.05465e-02
                      3634 integrals
      iter     5 energy = -338.6301095294 delta = 1.34679e-03
                      3632 integrals
      iter     6 energy = -338.6301096873 delta = 1.87478e-04
                      3634 integrals
      iter     7 energy = -338.6301097181 delta = 3.97256e-06

      HOMO is     7  A' =  -0.273200
      LUMO is     3  A" =   0.524454

      total scf energy = -338.6301097181

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):           149   111
        Maximum orthogonalization residual = 7.82763
        Minimum orthogonalization residual = 5.41481e-05
        The number of electrons in the projected density = 17.9904

  docc = [ 7 2 ]
  nbasis = 260

  Molecular formula H3P

  MPQC options:
    matrixkit     = 
    filename      = basis2_ph3scfccpv5zcs
    restart_file  = basis2_ph3scfccpv5zcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 14947609 bytes
  integral cache = 16509511 bytes
  nuclear repulsion energy =   18.1371373021

             292529968 integrals
  iter     1 energy = -342.0221981326 delta = 1.87246e-01
             292819284 integrals
  iter     2 energy = -342.4807809370 delta = 1.81792e-01
             305444220 integrals
  iter     3 energy = -342.4903394468 delta = 2.29820e-03
             292426699 integrals
  iter     4 energy = -342.4912299528 delta = 6.23443e-04
             318095728 integrals
  iter     5 energy = -342.4912824685 delta = 1.00600e-04
             301686942 integrals
  iter     6 energy = -342.4913025274 delta = 7.59721e-05
             323493274 integrals
  iter     7 energy = -342.4913027474 delta = 8.80099e-06
             295381961 integrals
  iter     8 energy = -342.4913027650 delta = 2.34060e-06
             292590585 integrals
  iter     9 energy = -342.4913027689 delta = 1.60630e-06
             330535696 integrals
  iter    10 energy = -342.4913027690 delta = 9.28254e-08
             303124461 integrals
  iter    11 energy = -342.4913027690 delta = 8.98207e-08

  HOMO is     7  A' =  -0.366370
  LUMO is     8  A' =   0.090969

  total scf energy = -342.4913027690

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   P   0.0010292440  -0.0393835965   0.0000000000
       2   H   0.0047790985   0.0129164691  -0.0084915904
       3   H   0.0047790985   0.0129164691   0.0084915904
       4   H  -0.0105874410   0.0135506583  -0.0000000000
Value of the MolecularEnergy: -342.4913027690


  Gradient of the MolecularEnergy:
      1   -0.0230653723
      2   -0.0008615638
      3   -0.0170574254
      4    0.0000249866

  Function Parameters:
    value_accuracy    = 7.221958e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.221958e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3P
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     P [   -0.0030062008     0.4698128553     0.0000000000]
         2     H [   -0.6149106543    -0.1558454669     1.0546274364]
         3     H [   -0.6149106543    -0.1558454669    -1.0546274364]
         4     H [    1.2128275196    -0.1581219416     0.0000000000]
      }
    )
    Atomic Masses:
       30.97376    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.37044    1    2         P-H
      STRE       s2     1.37044    1    3         P-H
      STRE       s3     1.36841    1    4         P-H
    Bends:
      BEND       b1   100.62737    2    1    3      H-P-H
      BEND       b2   100.79065    2    1    4      H-P-H
      BEND       b3   100.79065    3    1    4      H-P-H
    Out of Plane:
      OUT        o1    73.05249    2    1    3    4   H-P-H-H
      OUT        o2   -73.05249    3    1    2    4   H-P-H-H
      OUT        o3    72.95148    4    1    2    3   H-P-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 260
    nshell = 65
    nprim  = 96
    name = "cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    P    0.193198  5.486379  9.285790  0.032156  0.001723  0.000334  0.000419
      2    H   -0.064284  1.056062  0.007056  0.000671  0.000473  0.000022
      3    H   -0.064284  1.056062  0.007056  0.000671  0.000473  0.000022
      4    H   -0.064630  1.056330  0.007112  0.000686  0.000478  0.000023

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 7 2 ]

  The following keywords in "basis2_ph3scfccpv5zcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU    Wall
mpqc:                         1713.95 1713.93
  NAO:                           1.13    1.13
  calc:                       1711.94 1711.91
    compute gradient:          513.49  513.47
      nuc rep:                   0.00    0.00
      one electron gradient:     2.92    2.91
      overlap gradient:          0.76    0.76
      two electron gradient:   509.81  509.79
        contribution:          500.62  500.61
          start thread:        500.59  500.58
          stop thread:           0.00    0.00
        setup:                   9.19    9.19
    vector:                   1198.45 1198.44
      density:                   0.12    0.12
      evals:                     0.77    0.78
      extrap:                    0.49    0.48
      fock:                   1195.99 1196.00
        accum:                   0.00    0.00
        ao_gmat:              1194.11 1194.09
          start thread:       1194.11 1194.08
          stop thread:           0.00    0.00
        init pmax:               0.02    0.01
        local data:              0.22    0.22
        setup:                   0.60    0.64
        sum:                     0.00    0.00
        symm:                    0.89    0.89
  input:                         0.88    0.89
    vector:                      0.03    0.03
      density:                   0.00    0.00
      evals:                     0.00    0.00
      extrap:                    0.01    0.00
      fock:                      0.01    0.02
        accum:                   0.00    0.00
        ao_gmat:                 0.00    0.01
          start thread:          0.00    0.01
          stop thread:           0.00    0.00
        init pmax:               0.00    0.00
        local data:              0.00    0.00
        setup:                   0.01    0.00
        sum:                     0.00    0.00
        symm:                    0.00    0.00

  End Time: Sun Jan  9 19:16:47 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfccpv5zcs.qci0000644001335200001440000000437110250460735023515 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
cc-pV5Z
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfccpvdzcs.in0000644001335200001440000000305510250460735023424 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     P     [    -0.003006200800     0.469812855300     0.000000000000 ]
     H     [    -0.614910654300    -0.155845466900     1.054627436400 ]
     H     [    -0.614910654300    -0.155845466900    -1.054627436400 ]
     H     [     1.212827519600    -0.158121941600     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfccpvdzcs.out0000644001335200001440000002161410250460735023626 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n84
  Start Time: Sun Jan  9 18:48:27 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             9     3
      Maximum orthogonalization residual = 1.97637
      Minimum orthogonalization residual = 0.273929
      docc = [ 7 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   18.1371373021

                      3634 integrals
      iter     1 energy = -338.3388187808 delta = 6.57476e-01
                      3622 integrals
      iter     2 energy = -338.6241201908 delta = 1.66433e-01
                      3634 integrals
      iter     3 energy = -338.6296004108 delta = 2.56912e-02
                      3634 integrals
      iter     4 energy = -338.6301007379 delta = 1.05465e-02
                      3634 integrals
      iter     5 energy = -338.6301095294 delta = 1.34679e-03
                      3632 integrals
      iter     6 energy = -338.6301096873 delta = 1.87478e-04
                      3634 integrals
      iter     7 energy = -338.6301097181 delta = 3.97256e-06

      HOMO is     7  A' =  -0.273200
      LUMO is     3  A" =   0.524454

      total scf energy = -338.6301097181

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            22    11
        Maximum orthogonalization residual = 3.88076
        Minimum orthogonalization residual = 0.0178409
        The number of electrons in the projected density = 17.9713

  docc = [ 7 2 ]
  nbasis = 33

  Molecular formula H3P

  MPQC options:
    matrixkit     = 
    filename      = basis2_ph3scfccpvdzcs
    restart_file  = basis2_ph3scfccpvdzcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 258201 bytes
  integral cache = 31732823 bytes
  nuclear repulsion energy =   18.1371373021

                118027 integrals
  iter     1 energy = -342.2845265396 delta = 2.04237e-01
                119836 integrals
  iter     2 energy = -342.4583797226 delta = 3.61229e-02
                119674 integrals
  iter     3 energy = -342.4649984384 delta = 6.77032e-03
                119836 integrals
  iter     4 energy = -342.4654626534 delta = 2.14614e-03
                119593 integrals
  iter     5 energy = -342.4654934781 delta = 5.96164e-04
                119836 integrals
  iter     6 energy = -342.4654941649 delta = 1.11675e-04
                119431 integrals
  iter     7 energy = -342.4654941765 delta = 1.33485e-05
                119836 integrals
  iter     8 energy = -342.4654941775 delta = 4.50825e-06
                119593 integrals
  iter     9 energy = -342.4654941775 delta = 1.33948e-06
                119836 integrals
  iter    10 energy = -342.4654941775 delta = 2.19396e-07
                119836 integrals
  iter    11 energy = -342.4654941775 delta = 1.40206e-08

  HOMO is     7  A' =  -0.363407
  LUMO is     8  A' =   0.179851

  total scf energy = -342.4654941775

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   P   0.0010510326  -0.0503847520   0.0000000000
       2   H   0.0079761299   0.0165677957  -0.0140015958
       3   H   0.0079761299   0.0165677957   0.0140015958
       4   H  -0.0170032924   0.0172491607  -0.0000000000
Value of the MolecularEnergy: -342.4654941775


  Gradient of the MolecularEnergy:
      1   -0.0295332159
      2   -0.0008855541
      3   -0.0280503944
      4    0.0000217326

  Function Parameters:
    value_accuracy    = 4.197763e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.197763e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3P
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     P [   -0.0030062008     0.4698128553     0.0000000000]
         2     H [   -0.6149106543    -0.1558454669     1.0546274364]
         3     H [   -0.6149106543    -0.1558454669    -1.0546274364]
         4     H [    1.2128275196    -0.1581219416     0.0000000000]
      }
    )
    Atomic Masses:
       30.97376    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.37044    1    2         P-H
      STRE       s2     1.37044    1    3         P-H
      STRE       s3     1.36841    1    4         P-H
    Bends:
      BEND       b1   100.62737    2    1    3      H-P-H
      BEND       b2   100.79065    2    1    4      H-P-H
      BEND       b3   100.79065    3    1    4      H-P-H
    Out of Plane:
      OUT        o1    73.05249    2    1    3    4   H-P-H-H
      OUT        o2   -73.05249    3    1    2    4   H-P-H-H
      OUT        o3    72.95148    4    1    2    3   H-P-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 33
    nshell = 14
    nprim  = 36
    name = "cc-pVDZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    P    0.080947  5.477206  9.413016  0.028831
      2    H   -0.026889  1.022444  0.004444
      3    H   -0.026889  1.022444  0.004444
      4    H   -0.027170  1.022692  0.004478

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 7 2 ]

  The following keywords in "basis2_ph3scfccpvdzcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         2.74 2.74
  NAO:                        0.02 0.02
  calc:                       2.61 2.60
    compute gradient:         0.81 0.81
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.01 0.01
      two electron gradient:  0.77 0.76
        contribution:         0.30 0.30
          start thread:       0.30 0.30
          stop thread:        0.00 0.00
        setup:                0.47 0.47
    vector:                   1.80 1.79
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.02 0.01
      fock:                   1.70 1.70
        accum:                0.00 0.00
        ao_gmat:              1.65 1.66
          start thread:       1.65 1.66
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.03 0.02
  input:                      0.11 0.12
    vector:                   0.03 0.03
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:48:30 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfccpvdzcs.qci0000644001335200001440000000437110250460735023574 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
cc-pVDZ
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfccpvqzcs.in0000644001335200001440000000305510250460735023441 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     P     [    -0.003006200800     0.469812855300     0.000000000000 ]
     H     [    -0.614910654300    -0.155845466900     1.054627436400 ]
     H     [    -0.614910654300    -0.155845466900    -1.054627436400 ]
     H     [     1.212827519600    -0.158121941600     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVQZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfccpvqzcs.out0000644001335200001440000002223510250460735023643 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n66
  Start Time: Sun Jan  9 18:49:20 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvqz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             9     3
      Maximum orthogonalization residual = 1.97637
      Minimum orthogonalization residual = 0.273929
      docc = [ 7 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   18.1371373021

                      3634 integrals
      iter     1 energy = -338.3388187808 delta = 6.57476e-01
                      3622 integrals
      iter     2 energy = -338.6241201908 delta = 1.66433e-01
                      3634 integrals
      iter     3 energy = -338.6296004108 delta = 2.56912e-02
                      3634 integrals
      iter     4 energy = -338.6301007379 delta = 1.05465e-02
                      3634 integrals
      iter     5 energy = -338.6301095294 delta = 1.34679e-03
                      3632 integrals
      iter     6 energy = -338.6301096873 delta = 1.87478e-04
                      3634 integrals
      iter     7 energy = -338.6301097181 delta = 3.97256e-06

      HOMO is     7  A' =  -0.273200
      LUMO is     3  A" =   0.524454

      total scf energy = -338.6301097181

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            88    61
        Maximum orthogonalization residual = 6.54828
        Minimum orthogonalization residual = 0.000173226
        The number of electrons in the projected density = 17.9823

  docc = [ 7 2 ]
  nbasis = 149

  Molecular formula H3P

  MPQC options:
    matrixkit     = 
    filename      = basis2_ph3scfccpvqzcs
    restart_file  = basis2_ph3scfccpvqzcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 4295878 bytes
  integral cache = 27525322 bytes
  nuclear repulsion energy =   18.1371373021

              35031836 integrals
  iter     1 energy = -342.2278802784 delta = 4.88912e-02
              35699450 integrals
  iter     2 energy = -342.4788816227 delta = 3.76188e-02
              36631078 integrals
  iter     3 energy = -342.4883208044 delta = 2.32724e-03
              35718356 integrals
  iter     4 energy = -342.4891277901 delta = 6.47413e-04
              35461445 integrals
  iter     5 energy = -342.4892807426 delta = 2.76126e-04
              37238383 integrals
  iter     6 energy = -342.4892982135 delta = 1.35029e-04
              37481783 integrals
  iter     7 energy = -342.4892983613 delta = 1.02164e-05
              35823969 integrals
  iter     8 energy = -342.4892983815 delta = 4.45514e-06
              35283814 integrals
  iter     9 energy = -342.4892983830 delta = 1.43379e-06
              37597306 integrals
  iter    10 energy = -342.4892983830 delta = 1.59848e-07
              35640891 integrals
  iter    11 energy = -342.4892983830 delta = 2.52694e-08

  HOMO is     7  A' =  -0.366191
  LUMO is     8  A' =   0.116139

  total scf energy = -342.4892983830

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   P   0.0010300170  -0.0401449137  -0.0000000000
       2   H   0.0050588409   0.0131692065  -0.0089737642
       3   H   0.0050588409   0.0131692065   0.0089737642
       4   H  -0.0111476988   0.0138065006  -0.0000000000
Value of the MolecularEnergy: -342.4892983830


  Gradient of the MolecularEnergy:
      1   -0.0235137761
      2   -0.0008625407
      3   -0.0180205457
      4    0.0000240375

  Function Parameters:
    value_accuracy    = 8.505890e-09 (1.000000e-08) (computed)
    gradient_accuracy = 8.505890e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3P
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     P [   -0.0030062008     0.4698128553     0.0000000000]
         2     H [   -0.6149106543    -0.1558454669     1.0546274364]
         3     H [   -0.6149106543    -0.1558454669    -1.0546274364]
         4     H [    1.2128275196    -0.1581219416     0.0000000000]
      }
    )
    Atomic Masses:
       30.97376    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.37044    1    2         P-H
      STRE       s2     1.37044    1    3         P-H
      STRE       s3     1.36841    1    4         P-H
    Bends:
      BEND       b1   100.62737    2    1    3      H-P-H
      BEND       b2   100.79065    2    1    4      H-P-H
      BEND       b3   100.79065    3    1    4      H-P-H
    Out of Plane:
      OUT        o1    73.05249    2    1    3    4   H-P-H-H
      OUT        o2   -73.05249    3    1    2    4   H-P-H-H
      OUT        o3    72.95148    4    1    2    3   H-P-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 149
    nshell = 44
    nprim  = 69
    name = "cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    P    0.176764  5.490067  9.300590  0.031414  0.000925  0.000240
      2    H   -0.058803  1.051011  0.006845  0.000718  0.000229
      3    H   -0.058803  1.051011  0.006845  0.000718  0.000229
      4    H   -0.059157  1.051292  0.006901  0.000731  0.000234

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 7 2 ]

  The following keywords in "basis2_ph3scfccpvqzcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         154.98 154.98
  NAO:                          0.32   0.32
  calc:                       154.37 154.37
    compute gradient:          42.66  42.65
      nuc rep:                  0.00   0.00
      one electron gradient:    0.55   0.55
      overlap gradient:         0.16   0.16
      two electron gradient:   41.94  41.94
        contribution:          39.90  39.90
          start thread:        39.89  39.89
          stop thread:          0.00   0.00
        setup:                  2.04   2.04
    vector:                   111.71 111.72
      density:                  0.04   0.03
      evals:                    0.15   0.16
      extrap:                   0.11   0.11
      fock:                   111.11 111.12
        accum:                  0.00   0.00
        ao_gmat:              110.63 110.64
          start thread:       110.63 110.64
          stop thread:          0.00   0.00
        init pmax:              0.01   0.00
        local data:             0.07   0.07
        setup:                  0.15   0.15
        sum:                    0.00   0.00
        symm:                   0.22   0.22
  input:                        0.29   0.29
    vector:                     0.02   0.03
      density:                  0.00   0.00
      evals:                    0.01   0.00
      extrap:                   0.00   0.00
      fock:                     0.01   0.02
        accum:                  0.00   0.00
        ao_gmat:                0.01   0.01
          start thread:         0.01   0.01
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.00   0.00
        setup:                  0.00   0.00
        sum:                    0.00   0.00
        symm:                   0.00   0.00

  End Time: Sun Jan  9 18:51:55 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfccpvqzcs.qci0000644001335200001440000000437110250460735023611 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
cc-pVQZ
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfccpvtzcs.in0000644001335200001440000000305510250460735023444 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     P     [    -0.003006200800     0.469812855300     0.000000000000 ]
     H     [    -0.614910654300    -0.155845466900     1.054627436400 ]
     H     [    -0.614910654300    -0.155845466900    -1.054627436400 ]
     H     [     1.212827519600    -0.158121941600     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVTZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfccpvtzcs.out0000644001335200001440000002215710250460735023651 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n84
  Start Time: Sun Jan  9 18:48:30 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvtz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             9     3
      Maximum orthogonalization residual = 1.97637
      Minimum orthogonalization residual = 0.273929
      docc = [ 7 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   18.1371373021

                      3634 integrals
      iter     1 energy = -338.3388187808 delta = 6.57476e-01
                      3622 integrals
      iter     2 energy = -338.6241201908 delta = 1.66433e-01
                      3634 integrals
      iter     3 energy = -338.6296004108 delta = 2.56912e-02
                      3634 integrals
      iter     4 energy = -338.6301007379 delta = 1.05465e-02
                      3634 integrals
      iter     5 energy = -338.6301095294 delta = 1.34679e-03
                      3632 integrals
      iter     6 energy = -338.6301096873 delta = 1.87478e-04
                      3634 integrals
      iter     7 energy = -338.6301097181 delta = 3.97256e-06

      HOMO is     7  A' =  -0.273200
      LUMO is     3  A" =   0.524454

      total scf energy = -338.6301097181

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            47    29
        Maximum orthogonalization residual = 5.19462
        Minimum orthogonalization residual = 0.00237613
        The number of electrons in the projected density = 17.9784

  docc = [ 7 2 ]
  nbasis = 76

  Molecular formula H3P

  MPQC options:
    matrixkit     = 
    filename      = basis2_ph3scfccpvtzcs
    restart_file  = basis2_ph3scfccpvtzcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 1087434 bytes
  integral cache = 30865750 bytes
  nuclear repulsion energy =   18.1371373021

               2547089 integrals
  iter     1 energy = -342.2564681616 delta = 9.06823e-02
               2737493 integrals
  iter     2 energy = -342.4742299930 delta = 1.97068e-02
               2719549 integrals
  iter     3 energy = -342.4830349017 delta = 3.00563e-03
               2752503 integrals
  iter     4 energy = -342.4838323076 delta = 1.12234e-03
               2720801 integrals
  iter     5 energy = -342.4839224256 delta = 4.58408e-04
               2757700 integrals
  iter     6 energy = -342.4839253155 delta = 9.48040e-05
               2702056 integrals
  iter     7 energy = -342.4839253860 delta = 1.27573e-05
               2758024 integrals
  iter     8 energy = -342.4839253935 delta = 6.07170e-06
               2709227 integrals
  iter     9 energy = -342.4839253940 delta = 8.54543e-07
               2758024 integrals
  iter    10 energy = -342.4839253940 delta = 2.69092e-07
               2726148 integrals
  iter    11 energy = -342.4839253940 delta = 1.44947e-07
               2758024 integrals
  iter    12 energy = -342.4839253940 delta = 1.10899e-08

  HOMO is     7  A' =  -0.365567
  LUMO is     8  A' =   0.141491

  total scf energy = -342.4839253940

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   P   0.0010324068  -0.0422057200   0.0000000000
       2   H   0.0055951079   0.0138535649  -0.0098976978
       3   H   0.0055951079   0.0138535649   0.0098976978
       4   H  -0.0122226225   0.0144985901  -0.0000000000
Value of the MolecularEnergy: -342.4839253940


  Gradient of the MolecularEnergy:
      1   -0.0247245038
      2   -0.0008656957
      3   -0.0198614777
      4    0.0000237061

  Function Parameters:
    value_accuracy    = 1.550889e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.550889e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3P
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     P [   -0.0030062008     0.4698128553     0.0000000000]
         2     H [   -0.6149106543    -0.1558454669     1.0546274364]
         3     H [   -0.6149106543    -0.1558454669    -1.0546274364]
         4     H [    1.2128275196    -0.1581219416     0.0000000000]
      }
    )
    Atomic Masses:
       30.97376    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.37044    1    2         P-H
      STRE       s2     1.37044    1    3         P-H
      STRE       s3     1.36841    1    4         P-H
    Bends:
      BEND       b1   100.62737    2    1    3      H-P-H
      BEND       b2   100.79065    2    1    4      H-P-H
      BEND       b3   100.79065    3    1    4      H-P-H
    Out of Plane:
      OUT        o1    73.05249    2    1    3    4   H-P-H-H
      OUT        o2   -73.05249    3    1    2    4   H-P-H-H
      OUT        o3    72.95148    4    1    2    3   H-P-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 76
    nshell = 27
    nprim  = 51
    name = "cc-pVTZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    P    0.156517  5.489345  9.326800  0.026183  0.001155
      2    H   -0.052047  1.045363  0.006202  0.000481
      3    H   -0.052047  1.045363  0.006202  0.000481
      4    H   -0.052423  1.045692  0.006243  0.000488

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 7 2 ]

  The following keywords in "basis2_ph3scfccpvtzcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         12.57 12.58
  NAO:                         0.09  0.09
  calc:                       12.33 12.33
    compute gradient:          4.20  4.20
      nuc rep:                 0.00  0.00
      one electron gradient:   0.12  0.12
      overlap gradient:        0.04  0.04
      two electron gradient:   4.04  4.04
        contribution:          3.11  3.11
          start thread:        3.11  3.11
          stop thread:         0.00  0.00
        setup:                 0.93  0.93
    vector:                    8.13  8.13
      density:                 0.00  0.01
      evals:                   0.02  0.03
      extrap:                  0.05  0.03
      fock:                    7.88  7.89
        accum:                 0.00  0.00
        ao_gmat:               7.76  7.75
          start thread:        7.76  7.74
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.04  0.02
        setup:                 0.04  0.04
        sum:                   0.00  0.00
        symm:                  0.04  0.07
  input:                       0.15  0.15
    vector:                    0.02  0.03
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.00
      fock:                    0.02  0.02
        accum:                 0.00  0.00
        ao_gmat:               0.01  0.01
          start thread:        0.01  0.01
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.01  0.00
        sum:                   0.00  0.00
        symm:                  0.00  0.00

  End Time: Sun Jan  9 18:48:43 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfccpvtzcs.qci0000644001335200001440000000437110250460735023614 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
cc-pVTZ
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfpc0augcs.in0000644001335200001440000000305610250460735023313 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     P     [    -0.003006200800     0.469812855300     0.000000000000 ]
     H     [    -0.614910654300    -0.155845466900     1.054627436400 ]
     H     [    -0.614910654300    -0.155845466900    -1.054627436400 ]
     H     [     1.212827519600    -0.158121941600     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-0-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfpc0augcs.out0000644001335200001440000002166610250460735023523 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n94
  Start Time: Sun Jan  9 18:48:33 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-0-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             9     3
      Maximum orthogonalization residual = 1.97637
      Minimum orthogonalization residual = 0.273929
      docc = [ 7 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   18.1371373021

                      3634 integrals
      iter     1 energy = -338.3388187808 delta = 6.57476e-01
                      3622 integrals
      iter     2 energy = -338.6241201908 delta = 1.66433e-01
                      3634 integrals
      iter     3 energy = -338.6296004108 delta = 2.56912e-02
                      3634 integrals
      iter     4 energy = -338.6301007379 delta = 1.05465e-02
                      3634 integrals
      iter     5 energy = -338.6301095294 delta = 1.34679e-03
                      3632 integrals
      iter     6 energy = -338.6301096873 delta = 1.87478e-04
                      3634 integrals
      iter     7 energy = -338.6301097181 delta = 3.97256e-06

      HOMO is     7  A' =  -0.273200
      LUMO is     3  A" =   0.524454

      total scf energy = -338.6301097181

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            19     7
        Maximum orthogonalization residual = 5.53976
        Minimum orthogonalization residual = 0.0157896
        The number of electrons in the projected density = 17.9642

  docc = [ 7 2 ]
  nbasis = 26

  Molecular formula H3P

  MPQC options:
    matrixkit     = 
    filename      = basis2_ph3scfpc0augcs
    restart_file  = basis2_ph3scfpc0augcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 90291 bytes
  integral cache = 31904093 bytes
  nuclear repulsion energy =   18.1371373021

                 45769 integrals
  iter     1 energy = -341.9604070827 delta = 2.81822e-01
                 46299 integrals
  iter     2 energy = -342.2514253097 delta = 5.23099e-02
                 46093 integrals
  iter     3 energy = -342.2580444756 delta = 8.47733e-03
                 46308 integrals
  iter     4 energy = -342.2586165689 delta = 2.56140e-03
                 46239 integrals
  iter     5 energy = -342.2587369588 delta = 1.57292e-03
                 46036 integrals
  iter     6 energy = -342.2587408092 delta = 3.12968e-04
                 46308 integrals
  iter     7 energy = -342.2587409806 delta = 7.98124e-05
                 46308 integrals
  iter     8 energy = -342.2587409822 delta = 6.81128e-06
                 46124 integrals
  iter     9 energy = -342.2587409825 delta = 2.03796e-06
                 45931 integrals
  iter    10 energy = -342.2587409826 delta = 9.47938e-07
                 46308 integrals
  iter    11 energy = -342.2587409824 delta = 7.64172e-08
                 46064 integrals
  iter    12 energy = -342.2587409824 delta = 1.13751e-08

  HOMO is     7  A' =  -0.369708
  LUMO is     8  A' =   0.037270

  total scf energy = -342.2587409824

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   P   0.0010107288  -0.0400709041   0.0000000000
       2   H   0.0079449701   0.0131443092  -0.0139772570
       3   H   0.0079449701   0.0131443092   0.0139772570
       4   H  -0.0169006690   0.0137822856  -0.0000000000
Value of the MolecularEnergy: -342.2587409824


  Gradient of the MolecularEnergy:
      1   -0.0235105375
      2   -0.0008389097
      3   -0.0280427089
      4   -0.0000414022

  Function Parameters:
    value_accuracy    = 3.347714e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.347714e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3P
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     P [   -0.0030062008     0.4698128553     0.0000000000]
         2     H [   -0.6149106543    -0.1558454669     1.0546274364]
         3     H [   -0.6149106543    -0.1558454669    -1.0546274364]
         4     H [    1.2128275196    -0.1581219416     0.0000000000]
      }
    )
    Atomic Masses:
       30.97376    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.37044    1    2         P-H
      STRE       s2     1.37044    1    3         P-H
      STRE       s3     1.36841    1    4         P-H
    Bends:
      BEND       b1   100.62737    2    1    3      H-P-H
      BEND       b2   100.79065    2    1    4      H-P-H
      BEND       b3   100.79065    3    1    4      H-P-H
    Out of Plane:
      OUT        o1    73.05249    2    1    3    4   H-P-H-H
      OUT        o2   -73.05249    3    1    2    4   H-P-H-H
      OUT        o3    72.95148    4    1    2    3   H-P-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 26
    nshell = 18
    nprim  = 39
    name = "pc-0-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    P   -0.022307  5.472696  9.549612
      2    H    0.007460  0.992540
      3    H    0.007460  0.992540
      4    H    0.007386  0.992614

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 7 2 ]

  The following keywords in "basis2_ph3scfpc0augcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.56 0.57
  NAO:                        0.02 0.02
  calc:                       0.45 0.45
    compute gradient:         0.18 0.18
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.16 0.16
        contribution:         0.13 0.13
          start thread:       0.13 0.13
          stop thread:        0.00 0.00
        setup:                0.03 0.03
    vector:                   0.27 0.27
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.01
      fock:                   0.24 0.24
        accum:                0.00 0.00
        ao_gmat:              0.21 0.20
          start thread:       0.21 0.20
          stop thread:        0.00 0.00
        init pmax:            0.01 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.02
  input:                      0.09 0.09
    vector:                   0.03 0.03
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:34 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfpc0augcs.qci0000644001335200001440000000450610250460735023462 0ustar  cljanssuserssih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

state:
1
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

nah:
  Na 0 0  0.90
  H  0 0 -0.90

socc:
auto
fzv:

test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
label:
basis set test series 2
molecule:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

fixed:

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

followed:

alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

fzc:

basis:
pc-0-aug
method:
scf
restart:
no
grid:
default
frequencies:
no
checkpoint:
no
ar:
  Ar 0 0 0

gradient:
yes
symmetry:
cs
test_method:
scf
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfpc0cs.in0000644001335200001440000000305210250460735022612 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     P     [    -0.003006200800     0.469812855300     0.000000000000 ]
     H     [    -0.614910654300    -0.155845466900     1.054627436400 ]
     H     [    -0.614910654300    -0.155845466900    -1.054627436400 ]
     H     [     1.212827519600    -0.158121941600     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-0"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfpc0cs.out0000644001335200001440000002151310250460735023015 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n106
  Start Time: Sun Jan  9 18:48:24 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-0.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             9     3
      Maximum orthogonalization residual = 1.97637
      Minimum orthogonalization residual = 0.273929
      docc = [ 7 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   18.1371373021

                      3634 integrals
      iter     1 energy = -338.3388187808 delta = 6.57476e-01
                      3622 integrals
      iter     2 energy = -338.6241201908 delta = 1.66433e-01
                      3634 integrals
      iter     3 energy = -338.6296004108 delta = 2.56912e-02
                      3634 integrals
      iter     4 energy = -338.6301007379 delta = 1.05465e-02
                      3634 integrals
      iter     5 energy = -338.6301095294 delta = 1.34679e-03
                      3632 integrals
      iter     6 energy = -338.6301096873 delta = 1.87478e-04
                      3634 integrals
      iter     7 energy = -338.6301097181 delta = 3.97256e-06

      HOMO is     7  A' =  -0.273200
      LUMO is     3  A" =   0.524454

      total scf energy = -338.6301097181

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            14     5
        Maximum orthogonalization residual = 3.14228
        Minimum orthogonalization residual = 0.0320846
        The number of electrons in the projected density = 17.9573

  docc = [ 7 2 ]
  nbasis = 19

  Molecular formula H3P

  MPQC options:
    matrixkit     = 
    filename      = basis2_ph3scfpc0cs
    restart_file  = basis2_ph3scfpc0cs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 69731 bytes
  integral cache = 31927229 bytes
  nuclear repulsion energy =   18.1371373021

                 14517 integrals
  iter     1 energy = -341.9493160503 delta = 3.81925e-01
                 14596 integrals
  iter     2 energy = -342.2461876011 delta = 7.36022e-02
                 14430 integrals
  iter     3 energy = -342.2518513706 delta = 1.06645e-02
                 14596 integrals
  iter     4 energy = -342.2521716982 delta = 3.16631e-03
                 14536 integrals
  iter     5 energy = -342.2522131945 delta = 1.53791e-03
                 14596 integrals
  iter     6 energy = -342.2522136776 delta = 1.88460e-04
                 14447 integrals
  iter     7 energy = -342.2522136940 delta = 5.73659e-05
                 14596 integrals
  iter     8 energy = -342.2522137001 delta = 9.42130e-06
                 14422 integrals
  iter     9 energy = -342.2522136998 delta = 1.51004e-06
                 14596 integrals
  iter    10 energy = -342.2522137001 delta = 6.17864e-07
                 14596 integrals
  iter    11 energy = -342.2522137001 delta = 3.60071e-08

  HOMO is     7  A' =  -0.365365
  LUMO is     3  A" =   0.198944

  total scf energy = -342.2522137001

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   P   0.0010152830  -0.0412792443   0.0000000000
       2   H   0.0078367600   0.0135455631  -0.0137904139
       3   H   0.0078367600   0.0135455631   0.0137904139
       4   H  -0.0166888029   0.0141881182  -0.0000000000
Value of the MolecularEnergy: -342.2522137001


  Gradient of the MolecularEnergy:
      1   -0.0242146046
      2   -0.0008438335
      3   -0.0276588901
      4   -0.0000373015

  Function Parameters:
    value_accuracy    = 1.305394e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.305394e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3P
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     P [   -0.0030062008     0.4698128553     0.0000000000]
         2     H [   -0.6149106543    -0.1558454669     1.0546274364]
         3     H [   -0.6149106543    -0.1558454669    -1.0546274364]
         4     H [    1.2128275196    -0.1581219416     0.0000000000]
      }
    )
    Atomic Masses:
       30.97376    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.37044    1    2         P-H
      STRE       s2     1.37044    1    3         P-H
      STRE       s3     1.36841    1    4         P-H
    Bends:
      BEND       b1   100.62737    2    1    3      H-P-H
      BEND       b2   100.79065    2    1    4      H-P-H
      BEND       b3   100.79065    3    1    4      H-P-H
    Out of Plane:
      OUT        o1    73.05249    2    1    3    4   H-P-H-H
      OUT        o2   -73.05249    3    1    2    4   H-P-H-H
      OUT        o3    72.95148    4    1    2    3   H-P-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 19
    nshell = 13
    nprim  = 34
    name = "pc-0"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    P   -0.045883  5.420428  9.625455
      2    H    0.015275  0.984725
      3    H    0.015275  0.984725
      4    H    0.015333  0.984667

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 7 2 ]

  The following keywords in "basis2_ph3scfpc0cs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.34 0.34
  NAO:                        0.02 0.01
  calc:                       0.23 0.23
    compute gradient:         0.10 0.10
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.08 0.09
        contribution:         0.06 0.06
          start thread:       0.06 0.06
          stop thread:        0.00 0.00
        setup:                0.02 0.03
    vector:                   0.13 0.13
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.11 0.11
        accum:                0.00 0.00
        ao_gmat:              0.08 0.09
          start thread:       0.08 0.09
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01
  input:                      0.09 0.09
    vector:                   0.03 0.03
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:25 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfpc0cs.qci0000644001335200001440000000450210250460735022761 0ustar  cljanssuserssih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

state:
1
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

nah:
  Na 0 0  0.90
  H  0 0 -0.90

socc:
auto
fzv:

test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
label:
basis set test series 2
molecule:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

fixed:

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

followed:

alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

fzc:

basis:
pc-0
method:
scf
restart:
no
grid:
default
frequencies:
no
checkpoint:
no
ar:
  Ar 0 0 0

gradient:
yes
symmetry:
cs
test_method:
scf
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfpc1augcs.in0000644001335200001440000000305610250460735023314 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     P     [    -0.003006200800     0.469812855300     0.000000000000 ]
     H     [    -0.614910654300    -0.155845466900     1.054627436400 ]
     H     [    -0.614910654300    -0.155845466900    -1.054627436400 ]
     H     [     1.212827519600    -0.158121941600     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-1-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfpc1augcs.out0000644001335200001440000002161710250460735023520 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n94
  Start Time: Sun Jan  9 18:48:34 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-1-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             9     3
      Maximum orthogonalization residual = 1.97637
      Minimum orthogonalization residual = 0.273929
      docc = [ 7 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   18.1371373021

                      3634 integrals
      iter     1 energy = -338.3388187808 delta = 6.57476e-01
                      3622 integrals
      iter     2 energy = -338.6241201908 delta = 1.66433e-01
                      3634 integrals
      iter     3 energy = -338.6296004108 delta = 2.56912e-02
                      3634 integrals
      iter     4 energy = -338.6301007379 delta = 1.05465e-02
                      3634 integrals
      iter     5 energy = -338.6301095294 delta = 1.34679e-03
                      3632 integrals
      iter     6 energy = -338.6301096873 delta = 1.87478e-04
                      3634 integrals
      iter     7 energy = -338.6301097181 delta = 3.97256e-06

      HOMO is     7  A' =  -0.273200
      LUMO is     3  A" =   0.524454

      total scf energy = -338.6301097181

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            35    19
        Maximum orthogonalization residual = 7.11275
        Minimum orthogonalization residual = 0.00237113
        The number of electrons in the projected density = 17.9712

  docc = [ 7 2 ]
  nbasis = 54

  Molecular formula H3P

  MPQC options:
    matrixkit     = 
    filename      = basis2_ph3scfpc1augcs
    restart_file  = basis2_ph3scfpc1augcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 303359 bytes
  integral cache = 31672881 bytes
  nuclear repulsion energy =   18.1371373021

                713668 integrals
  iter     1 energy = -342.2658230697 delta = 1.43322e-01
                726117 integrals
  iter     2 energy = -342.4500762800 delta = 3.31806e-02
                724588 integrals
  iter     3 energy = -342.4578509831 delta = 6.99806e-03
                726820 integrals
  iter     4 energy = -342.4585821646 delta = 1.82144e-03
                725480 integrals
  iter     5 energy = -342.4586576209 delta = 6.38442e-04
                726910 integrals
  iter     6 energy = -342.4586619273 delta = 1.27874e-04
                724112 integrals
  iter     7 energy = -342.4586621669 delta = 3.40334e-05
                726910 integrals
  iter     8 energy = -342.4586621718 delta = 4.65997e-06
                725561 integrals
  iter     9 energy = -342.4586621722 delta = 1.13340e-06
                724665 integrals
  iter    10 energy = -342.4586621722 delta = 5.02894e-07
                726910 integrals
  iter    11 energy = -342.4586621722 delta = 3.47331e-08

  HOMO is     7  A' =  -0.365824
  LUMO is     8  A' =   0.030652

  total scf energy = -342.4586621722

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   P   0.0010583396  -0.0451270772   0.0000000000
       2   H   0.0063870627   0.0148197850  -0.0112668641
       3   H   0.0063870627   0.0148197850   0.0112668641
       4   H  -0.0138324651   0.0154875072   0.0000000000
Value of the MolecularEnergy: -342.4586621722


  Gradient of the MolecularEnergy:
      1   -0.0264413088
      2   -0.0008886061
      3   -0.0225990073
      4    0.0000245151

  Function Parameters:
    value_accuracy    = 5.612268e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.612268e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3P
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     P [   -0.0030062008     0.4698128553     0.0000000000]
         2     H [   -0.6149106543    -0.1558454669     1.0546274364]
         3     H [   -0.6149106543    -0.1558454669    -1.0546274364]
         4     H [    1.2128275196    -0.1581219416     0.0000000000]
      }
    )
    Atomic Masses:
       30.97376    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.37044    1    2         P-H
      STRE       s2     1.37044    1    3         P-H
      STRE       s3     1.36841    1    4         P-H
    Bends:
      BEND       b1   100.62737    2    1    3      H-P-H
      BEND       b2   100.79065    2    1    4      H-P-H
      BEND       b3   100.79065    3    1    4      H-P-H
    Out of Plane:
      OUT        o1    73.05249    2    1    3    4   H-P-H-H
      OUT        o2   -73.05249    3    1    2    4   H-P-H-H
      OUT        o3    72.95148    4    1    2    3   H-P-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 54
    nshell = 26
    nprim  = 63
    name = "pc-1-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    P    0.110010  5.479206  9.374164  0.036620
      2    H   -0.036572  1.032498  0.004074
      3    H   -0.036572  1.032498  0.004074
      4    H   -0.036867  1.032773  0.004094

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 7 2 ]

  The following keywords in "basis2_ph3scfpc1augcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         3.80 3.81
  NAO:                        0.05 0.06
  calc:                       3.63 3.63
    compute gradient:         1.66 1.66
      nuc rep:                0.00 0.00
      one electron gradient:  0.05 0.05
      overlap gradient:       0.02 0.02
      two electron gradient:  1.59 1.59
        contribution:         1.41 1.41
          start thread:       1.41 1.41
          stop thread:        0.00 0.00
        setup:                0.18 0.18
    vector:                   1.97 1.97
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.04 0.01
      fock:                   1.86 1.88
        accum:                0.00 0.00
        ao_gmat:              1.80 1.80
          start thread:       1.80 1.80
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.01
        setup:                0.03 0.02
        sum:                  0.00 0.00
        symm:                 0.01 0.04
  input:                      0.11 0.11
    vector:                   0.02 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:38 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfpc1augcs.qci0000644001335200001440000000450610250460735023463 0ustar  cljanssuserssih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

state:
1
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

nah:
  Na 0 0  0.90
  H  0 0 -0.90

socc:
auto
fzv:

test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
label:
basis set test series 2
molecule:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

fixed:

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

followed:

alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

fzc:

basis:
pc-1-aug
method:
scf
restart:
no
grid:
default
frequencies:
no
checkpoint:
no
ar:
  Ar 0 0 0

gradient:
yes
symmetry:
cs
test_method:
scf
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfpc1cs.in0000644001335200001440000000305210250460735022613 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     P     [    -0.003006200800     0.469812855300     0.000000000000 ]
     H     [    -0.614910654300    -0.155845466900     1.054627436400 ]
     H     [    -0.614910654300    -0.155845466900    -1.054627436400 ]
     H     [     1.212827519600    -0.158121941600     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-1"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfpc1cs.out0000644001335200001440000002157410250460735023025 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n106
  Start Time: Sun Jan  9 18:48:25 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-1.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             9     3
      Maximum orthogonalization residual = 1.97637
      Minimum orthogonalization residual = 0.273929
      docc = [ 7 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   18.1371373021

                      3634 integrals
      iter     1 energy = -338.3388187808 delta = 6.57476e-01
                      3622 integrals
      iter     2 energy = -338.6241201908 delta = 1.66433e-01
                      3634 integrals
      iter     3 energy = -338.6296004108 delta = 2.56912e-02
                      3634 integrals
      iter     4 energy = -338.6301007379 delta = 1.05465e-02
                      3634 integrals
      iter     5 energy = -338.6301095294 delta = 1.34679e-03
                      3632 integrals
      iter     6 energy = -338.6301096873 delta = 1.87478e-04
                      3634 integrals
      iter     7 energy = -338.6301097181 delta = 3.97256e-06

      HOMO is     7  A' =  -0.273200
      LUMO is     3  A" =   0.524454

      total scf energy = -338.6301097181

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            22    11
        Maximum orthogonalization residual = 4.036
        Minimum orthogonalization residual = 0.0246671
        The number of electrons in the projected density = 17.9653

  docc = [ 7 2 ]
  nbasis = 33

  Molecular formula H3P

  MPQC options:
    matrixkit     = 
    filename      = basis2_ph3scfpc1cs
    restart_file  = basis2_ph3scfpc1cs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 244121 bytes
  integral cache = 31746903 bytes
  nuclear repulsion energy =   18.1371373021

                105333 integrals
  iter     1 energy = -342.2597535651 delta = 2.25083e-01
                112213 integrals
  iter     2 energy = -342.4475196428 delta = 3.95380e-02
                110032 integrals
  iter     3 energy = -342.4546665569 delta = 7.47724e-03
                112447 integrals
  iter     4 energy = -342.4552109233 delta = 2.45664e-03
                109824 integrals
  iter     5 energy = -342.4552472697 delta = 6.73347e-04
                112861 integrals
  iter     6 energy = -342.4552480547 delta = 1.25033e-04
                109380 integrals
  iter     7 energy = -342.4552480658 delta = 1.43787e-05
                112861 integrals
  iter     8 energy = -342.4552480677 delta = 4.59605e-06
                110853 integrals
  iter     9 energy = -342.4552480677 delta = 1.69516e-06
                112861 integrals
  iter    10 energy = -342.4552480678 delta = 2.18065e-07
                108932 integrals
  iter    11 energy = -342.4552480678 delta = 2.23410e-08

  HOMO is     7  A' =  -0.365694
  LUMO is     8  A' =   0.153340

  total scf energy = -342.4552480678

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   P   0.0010693891  -0.0432815808  -0.0000000000
       2   H   0.0058453890   0.0142047383  -0.0103387913
       3   H   0.0058453890   0.0142047383   0.0103387913
       4   H  -0.0127601671   0.0148721043  -0.0000000000
Value of the MolecularEnergy: -342.4552480678


  Gradient of the MolecularEnergy:
      1   -0.0253562752
      2   -0.0008962421
      3   -0.0207503570
      4    0.0000229112

  Function Parameters:
    value_accuracy    = 6.058551e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.058551e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3P
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     P [   -0.0030062008     0.4698128553     0.0000000000]
         2     H [   -0.6149106543    -0.1558454669     1.0546274364]
         3     H [   -0.6149106543    -0.1558454669    -1.0546274364]
         4     H [    1.2128275196    -0.1581219416     0.0000000000]
      }
    )
    Atomic Masses:
       30.97376    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.37044    1    2         P-H
      STRE       s2     1.37044    1    3         P-H
      STRE       s3     1.36841    1    4         P-H
    Bends:
      BEND       b1   100.62737    2    1    3      H-P-H
      BEND       b2   100.79065    2    1    4      H-P-H
      BEND       b3   100.79065    3    1    4      H-P-H
    Out of Plane:
      OUT        o1    73.05249    2    1    3    4   H-P-H-H
      OUT        o2   -73.05249    3    1    2    4   H-P-H-H
      OUT        o3    72.95148    4    1    2    3   H-P-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 33
    nshell = 17
    nprim  = 54
    name = "pc-1"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    P    0.054522  5.479358  9.432835  0.033285
      2    H   -0.018069  1.015313  0.002756
      3    H   -0.018069  1.015313  0.002756
      4    H   -0.018385  1.015608  0.002776

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 7 2 ]

  The following keywords in "basis2_ph3scfpc1cs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         1.52 1.52
  NAO:                        0.03 0.03
  calc:                       1.38 1.39
    compute gradient:         0.68 0.68
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.01 0.01
      two electron gradient:  0.64 0.64
        contribution:         0.49 0.49
          start thread:       0.49 0.49
          stop thread:        0.00 0.00
        setup:                0.15 0.15
    vector:                   0.70 0.71
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.00 0.01
      fock:                   0.66 0.65
        accum:                0.00 0.00
        ao_gmat:              0.61 0.61
          start thread:       0.61 0.61
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.03 0.02
  input:                      0.11 0.10
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:26 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfpc1cs.qci0000644001335200001440000000450210250460735022762 0ustar  cljanssuserssih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

state:
1
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

nah:
  Na 0 0  0.90
  H  0 0 -0.90

socc:
auto
fzv:

test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
label:
basis set test series 2
molecule:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

fixed:

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

followed:

alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

fzc:

basis:
pc-1
method:
scf
restart:
no
grid:
default
frequencies:
no
checkpoint:
no
ar:
  Ar 0 0 0

gradient:
yes
symmetry:
cs
test_method:
scf
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfpc2augcs.in0000644001335200001440000000305610250460735023315 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     P     [    -0.003006200800     0.469812855300     0.000000000000 ]
     H     [    -0.614910654300    -0.155845466900     1.054627436400 ]
     H     [    -0.614910654300    -0.155845466900    -1.054627436400 ]
     H     [     1.212827519600    -0.158121941600     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-2-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfpc2augcs.out0000644001335200001440000002216510250460735023520 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n106
  Start Time: Sun Jan  9 18:48:27 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-2-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             9     3
      Maximum orthogonalization residual = 1.97637
      Minimum orthogonalization residual = 0.273929
      docc = [ 7 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   18.1371373021

                      3634 integrals
      iter     1 energy = -338.3388187808 delta = 6.57476e-01
                      3622 integrals
      iter     2 energy = -338.6241201908 delta = 1.66433e-01
                      3634 integrals
      iter     3 energy = -338.6296004108 delta = 2.56912e-02
                      3634 integrals
      iter     4 energy = -338.6301007379 delta = 1.05465e-02
                      3634 integrals
      iter     5 energy = -338.6301095294 delta = 1.34679e-03
                      3632 integrals
      iter     6 energy = -338.6301096873 delta = 1.87478e-04
                      3634 integrals
      iter     7 energy = -338.6301097181 delta = 3.97256e-06

      HOMO is     7  A' =  -0.273200
      LUMO is     3  A" =   0.524454

      total scf energy = -338.6301097181

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            72    47
        Maximum orthogonalization residual = 8.40688
        Minimum orthogonalization residual = 6.71234e-05
        The number of electrons in the projected density = 17.9772

  docc = [ 7 2 ]
  nbasis = 119

  Molecular formula H3P

  MPQC options:
    matrixkit     = 
    filename      = basis2_ph3scfpc2augcs
    restart_file  = basis2_ph3scfpc2augcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 1021546 bytes
  integral cache = 30864214 bytes
  nuclear repulsion energy =   18.1371373021

              15214754 integrals
  iter     1 energy = -342.2287308422 delta = 6.25726e-02
              15505798 integrals
  iter     2 energy = -342.4709980861 delta = 1.84183e-02
              15473635 integrals
  iter     3 energy = -342.4803108837 delta = 4.27589e-03
              15526013 integrals
  iter     4 energy = -342.4813668413 delta = 1.38284e-03
              15497489 integrals
  iter     5 energy = -342.4815110499 delta = 6.18152e-04
              15530007 integrals
  iter     6 energy = -342.4815165612 delta = 1.09190e-04
              15441487 integrals
  iter     7 energy = -342.4815168073 delta = 1.80166e-05
              15530667 integrals
  iter     8 energy = -342.4815168353 delta = 7.60307e-06
              15427577 integrals
  iter     9 energy = -342.4815168359 delta = 7.86719e-07
              15530667 integrals
  iter    10 energy = -342.4815168360 delta = 4.23237e-07
              15479842 integrals
  iter    11 energy = -342.4815168360 delta = 6.36863e-08
              15530667 integrals
  iter    12 energy = -342.4815168360 delta = 1.10485e-08

  HOMO is     7  A' =  -0.366235
  LUMO is     8  A' =   0.026007

  total scf energy = -342.4815168360

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   P   0.0010271194  -0.0401706068   0.0000000000
       2   H   0.0050182617   0.0131783006  -0.0089034756
       3   H   0.0050182617   0.0131783006   0.0089034756
       4   H  -0.0110636428   0.0138140055  -0.0000000000
Value of the MolecularEnergy: -342.4815168360


  Gradient of the MolecularEnergy:
      1   -0.0235282107
      2   -0.0008601810
      3   -0.0178776247
      4    0.0000238339

  Function Parameters:
    value_accuracy    = 2.975731e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.975731e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3P
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     P [   -0.0030062008     0.4698128553     0.0000000000]
         2     H [   -0.6149106543    -0.1558454669     1.0546274364]
         3     H [   -0.6149106543    -0.1558454669    -1.0546274364]
         4     H [    1.2128275196    -0.1581219416     0.0000000000]
      }
    )
    Atomic Masses:
       30.97376    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.37044    1    2         P-H
      STRE       s2     1.37044    1    3         P-H
      STRE       s3     1.36841    1    4         P-H
    Bends:
      BEND       b1   100.62737    2    1    3      H-P-H
      BEND       b2   100.79065    2    1    4      H-P-H
      BEND       b3   100.79065    3    1    4      H-P-H
    Out of Plane:
      OUT        o1    73.05249    2    1    3    4   H-P-H-H
      OUT        o2   -73.05249    3    1    2    4   H-P-H-H
      OUT        o3    72.95148    4    1    2    3   H-P-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 119
    nshell = 43
    nprim  = 85
    name = "pc-2-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    P    0.189948  5.486892  9.286235  0.035076  0.001848
      2    H   -0.063197  1.054239  0.008145  0.000812
      3    H   -0.063197  1.054239  0.008145  0.000812
      4    H   -0.063555  1.054539  0.008198  0.000818

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 7 2 ]

  The following keywords in "basis2_ph3scfpc2augcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         69.81 69.81
  NAO:                         0.22  0.22
  calc:                       69.41 69.41
    compute gradient:         19.31 19.32
      nuc rep:                 0.00  0.00
      one electron gradient:   0.23  0.23
      overlap gradient:        0.08  0.08
      two electron gradient:  19.00 19.00
        contribution:         18.39 18.39
          start thread:       18.39 18.38
          stop thread:         0.00  0.00
        setup:                 0.61  0.61
    vector:                   50.10 50.09
      density:                 0.00  0.02
      evals:                   0.12  0.10
      extrap:                  0.05  0.07
      fock:                   49.77 49.77
        accum:                 0.00  0.00
        ao_gmat:              49.41 49.41
          start thread:       49.41 49.41
          stop thread:         0.00  0.00
        init pmax:             0.01  0.00
        local data:            0.04  0.05
        setup:                 0.12  0.10
        sum:                   0.00  0.00
        symm:                  0.16  0.17
  input:                       0.18  0.18
    vector:                    0.03  0.03
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.00
      fock:                    0.03  0.02
        accum:                 0.00  0.00
        ao_gmat:               0.01  0.01
          start thread:        0.01  0.01
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.01  0.00
        setup:                 0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.01  0.00

  End Time: Sun Jan  9 18:49:36 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfpc2augcs.qci0000644001335200001440000000450610250460735023464 0ustar  cljanssuserssih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

state:
1
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

nah:
  Na 0 0  0.90
  H  0 0 -0.90

socc:
auto
fzv:

test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
label:
basis set test series 2
molecule:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

fixed:

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

followed:

alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

fzc:

basis:
pc-2-aug
method:
scf
restart:
no
grid:
default
frequencies:
no
checkpoint:
no
ar:
  Ar 0 0 0

gradient:
yes
symmetry:
cs
test_method:
scf
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfpc2cs.in0000644001335200001440000000305210250460735022614 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     P     [    -0.003006200800     0.469812855300     0.000000000000 ]
     H     [    -0.614910654300    -0.155845466900     1.054627436400 ]
     H     [    -0.614910654300    -0.155845466900    -1.054627436400 ]
     H     [     1.212827519600    -0.158121941600     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-2"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfpc2cs.out0000644001335200001440000002200410250460735023013 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n94
  Start Time: Sun Jan  9 18:48:38 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-2.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             9     3
      Maximum orthogonalization residual = 1.97637
      Minimum orthogonalization residual = 0.273929
      docc = [ 7 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   18.1371373021

                      3634 integrals
      iter     1 energy = -338.3388187808 delta = 6.57476e-01
                      3622 integrals
      iter     2 energy = -338.6241201908 delta = 1.66433e-01
                      3634 integrals
      iter     3 energy = -338.6296004108 delta = 2.56912e-02
                      3634 integrals
      iter     4 energy = -338.6301007379 delta = 1.05465e-02
                      3634 integrals
      iter     5 energy = -338.6301095294 delta = 1.34679e-03
                      3632 integrals
      iter     6 energy = -338.6301096873 delta = 1.87478e-04
                      3634 integrals
      iter     7 energy = -338.6301097181 delta = 3.97256e-06

      HOMO is     7  A' =  -0.273200
      LUMO is     3  A" =   0.524454

      total scf energy = -338.6301097181

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            47    29
        Maximum orthogonalization residual = 5.39528
        Minimum orthogonalization residual = 0.00518399
        The number of electrons in the projected density = 17.9763

  docc = [ 7 2 ]
  nbasis = 76

  Molecular formula H3P

  MPQC options:
    matrixkit     = 
    filename      = basis2_ph3scfpc2cs
    restart_file  = basis2_ph3scfpc2cs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 906665 bytes
  integral cache = 31046519 bytes
  nuclear repulsion energy =   18.1371373021

               2316658 integrals
  iter     1 energy = -342.2282284034 delta = 9.17692e-02
               2648612 integrals
  iter     2 energy = -342.4707041614 delta = 1.44618e-02
               2582967 integrals
  iter     3 energy = -342.4799266657 delta = 3.03175e-03
               2707231 integrals
  iter     4 energy = -342.4807846365 delta = 1.05578e-03
               2608999 integrals
  iter     5 energy = -342.4809394880 delta = 6.43465e-04
               2480270 integrals
  iter     6 energy = -342.4809435228 delta = 1.10530e-04
               2722081 integrals
  iter     7 energy = -342.4809437159 delta = 2.79075e-05
               2521349 integrals
  iter     8 energy = -342.4809437240 delta = 5.53497e-06
               2727937 integrals
  iter     9 energy = -342.4809437245 delta = 1.23476e-06
               2571995 integrals
  iter    10 energy = -342.4809437246 delta = 4.33553e-07
               2728261 integrals
  iter    11 energy = -342.4809437246 delta = 9.42269e-08

  HOMO is     7  A' =  -0.366031
  LUMO is     8  A' =   0.112902

  total scf energy = -342.4809437246

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   P   0.0010309462  -0.0399367620  -0.0000000000
       2   H   0.0049246883   0.0130999816  -0.0087448581
       3   H   0.0049246883   0.0130999816   0.0087448581
       4   H  -0.0108803229   0.0137367988  -0.0000000000
Value of the MolecularEnergy: -342.4809437246


  Gradient of the MolecularEnergy:
      1   -0.0233903937
      2   -0.0008629257
      3   -0.0175603150
      4    0.0000220742

  Function Parameters:
    value_accuracy    = 7.035685e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.035685e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3P
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     P [   -0.0030062008     0.4698128553     0.0000000000]
         2     H [   -0.6149106543    -0.1558454669     1.0546274364]
         3     H [   -0.6149106543    -0.1558454669    -1.0546274364]
         4     H [    1.2128275196    -0.1581219416     0.0000000000]
      }
    )
    Atomic Masses:
       30.97376    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.37044    1    2         P-H
      STRE       s2     1.37044    1    3         P-H
      STRE       s3     1.36841    1    4         P-H
    Bends:
      BEND       b1   100.62737    2    1    3      H-P-H
      BEND       b2   100.79065    2    1    4      H-P-H
      BEND       b3   100.79065    3    1    4      H-P-H
    Out of Plane:
      OUT        o1    73.05249    2    1    3    4   H-P-H-H
      OUT        o2   -73.05249    3    1    2    4   H-P-H-H
      OUT        o3    72.95148    4    1    2    3   H-P-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 76
    nshell = 30
    nprim  = 72
    name = "pc-2"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    P    0.189813  5.486303  9.285794  0.036613  0.001476
      2    H   -0.063150  1.056580  0.006433  0.000137
      3    H   -0.063150  1.056580  0.006433  0.000137
      4    H   -0.063513  1.056890  0.006483  0.000140

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 7 2 ]

  The following keywords in "basis2_ph3scfpc2cs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         12.48 12.47
  NAO:                         0.10  0.10
  calc:                       12.24 12.24
    compute gradient:          5.24  5.24
      nuc rep:                 0.00  0.00
      one electron gradient:   0.11  0.11
      overlap gradient:        0.04  0.04
      two electron gradient:   5.09  5.09
        contribution:          4.71  4.71
          start thread:        4.71  4.71
          stop thread:         0.00  0.00
        setup:                 0.38  0.38
    vector:                    7.00  7.00
      density:                 0.00  0.01
      evals:                   0.03  0.03
      extrap:                  0.03  0.03
      fock:                    6.84  6.84
        accum:                 0.00  0.00
        ao_gmat:               6.70  6.70
          start thread:        6.70  6.70
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.02  0.02
        setup:                 0.05  0.04
        sum:                   0.00  0.00
        symm:                  0.07  0.07
  input:                       0.14  0.14
    vector:                    0.03  0.03
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.00
      fock:                    0.03  0.02
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.01
          start thread:        0.00  0.01
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.01  0.00
        sum:                   0.00  0.00
        symm:                  0.01  0.00

  End Time: Sun Jan  9 18:48:50 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfpc2cs.qci0000644001335200001440000000450210250460735022763 0ustar  cljanssuserssih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

state:
1
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

nah:
  Na 0 0  0.90
  H  0 0 -0.90

socc:
auto
fzv:

test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
label:
basis set test series 2
molecule:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

fixed:

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

followed:

alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

fzc:

basis:
pc-2
method:
scf
restart:
no
grid:
default
frequencies:
no
checkpoint:
no
ar:
  Ar 0 0 0

gradient:
yes
symmetry:
cs
test_method:
scf
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfpc3augcs.in0000644001335200001440000000305610250460735023316 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     P     [    -0.003006200800     0.469812855300     0.000000000000 ]
     H     [    -0.614910654300    -0.155845466900     1.054627436400 ]
     H     [    -0.614910654300    -0.155845466900    -1.054627436400 ]
     H     [     1.212827519600    -0.158121941600     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-3-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfpc3augcs.out0000644001335200001440000002251710250460735023522 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n85
  Start Time: Sun Jan  9 18:50:33 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-3-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             9     3
      Maximum orthogonalization residual = 1.97637
      Minimum orthogonalization residual = 0.273929
      docc = [ 7 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   18.1371373021

                      3634 integrals
      iter     1 energy = -338.3388187808 delta = 6.57476e-01
                      3622 integrals
      iter     2 energy = -338.6241201908 delta = 1.66433e-01
                      3634 integrals
      iter     3 energy = -338.6296004108 delta = 2.56912e-02
                      3634 integrals
      iter     4 energy = -338.6301007379 delta = 1.05465e-02
                      3634 integrals
      iter     5 energy = -338.6301095294 delta = 1.34679e-03
                      3632 integrals
      iter     6 energy = -338.6301096873 delta = 1.87478e-04
                      3634 integrals
      iter     7 energy = -338.6301097181 delta = 3.97256e-06

      HOMO is     7  A' =  -0.273200
      LUMO is     3  A" =   0.524454

      total scf energy = -338.6301097181

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):           139   100
        Maximum orthogonalization residual = 10.7098
        Minimum orthogonalization residual = 6.62857e-07
        The number of electrons in the projected density = 17.9781

  docc = [ 7 2 ]
  nbasis = 239

  Molecular formula H3P

  MPQC options:
    matrixkit     = 
    filename      = basis2_ph3scfpc3augcs
    restart_file  = basis2_ph3scfpc3augcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 4050516 bytes
  integral cache = 27490604 bytes
  nuclear repulsion energy =   18.1371373021

             231209400 integrals
  iter     1 energy = -342.2379888283 delta = 3.09182e-02
             233940756 integrals
  iter     2 energy = -342.4746026811 delta = 9.45129e-03
             233136197 integrals
  iter     3 energy = -342.4846454571 delta = 1.87450e-03
             235647822 integrals
  iter     4 energy = -342.4855601847 delta = 3.87145e-04
             233520788 integrals
  iter     5 energy = -342.4857252989 delta = 2.05206e-04
             232178509 integrals
  iter     6 energy = -342.4857335851 delta = 5.10901e-05
             237635507 integrals
  iter     7 energy = -342.4857338178 delta = 9.56862e-06
             233090055 integrals
  iter     8 energy = -342.4857338418 delta = 3.33879e-06
             238097657 integrals
  iter     9 energy = -342.4857338432 delta = 7.11610e-07
             232624091 integrals
  iter    10 energy = -342.4857338433 delta = 1.77048e-07
             238307849 integrals
  iter    11 energy = -342.4857338433 delta = 4.78631e-08
             232865448 integrals
  iter    12 energy = -342.4857338433 delta = 1.45401e-08

  HOMO is     7  A' =  -0.366336
  LUMO is     8  A' =   0.020419

  total scf energy = -342.4857338433

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   P   0.0010280484  -0.0395549576  -0.0000000000
       2   H   0.0048165961   0.0129736236  -0.0085561496
       3   H   0.0048165961   0.0129736236   0.0085561496
       4   H  -0.0106612405   0.0136077105   0.0000000000
Value of the MolecularEnergy: -342.4857338433


  Gradient of the MolecularEnergy:
      1   -0.0231659465
      2   -0.0008606505
      3   -0.0171850617
      4    0.0000245920

  Function Parameters:
    value_accuracy    = 1.461629e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.461629e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3P
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     P [   -0.0030062008     0.4698128553     0.0000000000]
         2     H [   -0.6149106543    -0.1558454669     1.0546274364]
         3     H [   -0.6149106543    -0.1558454669    -1.0546274364]
         4     H [    1.2128275196    -0.1581219416     0.0000000000]
      }
    )
    Atomic Masses:
       30.97376    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.37044    1    2         P-H
      STRE       s2     1.37044    1    3         P-H
      STRE       s3     1.36841    1    4         P-H
    Bends:
      BEND       b1   100.62737    2    1    3      H-P-H
      BEND       b2   100.79065    2    1    4      H-P-H
      BEND       b3   100.79065    3    1    4      H-P-H
    Out of Plane:
      OUT        o1    73.05249    2    1    3    4   H-P-H-H
      OUT        o2   -73.05249    3    1    2    4   H-P-H-H
      OUT        o3    72.95148    4    1    2    3   H-P-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 239
    nshell = 71
    nprim  = 127
    name = "pc-3-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    P    0.200574  5.486287  9.280102  0.031073  0.001400  0.000563
      2    H   -0.066745  1.057279  0.008433  0.000977  0.000056
      3    H   -0.066745  1.057279  0.008433  0.000977  0.000056
      4    H   -0.067085  1.057548  0.008492  0.000989  0.000056

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 7 2 ]

  The following keywords in "basis2_ph3scfpc3augcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU    Wall
mpqc:                         1293.56 1293.52
  NAO:                           0.97    0.96
  calc:                       1292.06 1292.02
    compute gradient:          318.85  318.84
      nuc rep:                   0.00    0.00
      one electron gradient:     1.47    1.47
      overlap gradient:          0.40    0.40
      two electron gradient:   316.98  316.97
        contribution:          313.01  312.99
          start thread:        312.99  312.97
          stop thread:           0.00    0.00
        setup:                   3.97    3.97
    vector:                    973.21  973.18
      density:                   0.10    0.11
      evals:                     0.69    0.66
      extrap:                    0.42    0.44
      fock:                    971.50  971.49
        accum:                   0.00    0.00
        ao_gmat:               969.99  969.96
          start thread:        969.98  969.95
          stop thread:           0.00    0.00
        init pmax:               0.01    0.01
        local data:              0.18    0.21
        setup:                   0.48    0.48
        sum:                     0.00    0.00
        symm:                    0.77    0.74
  input:                         0.53    0.53
    vector:                      0.03    0.03
      density:                   0.01    0.00
      evals:                     0.00    0.00
      extrap:                    0.00    0.00
      fock:                      0.01    0.02
        accum:                   0.00    0.00
        ao_gmat:                 0.01    0.01
          start thread:          0.01    0.01
          stop thread:           0.00    0.00
        init pmax:               0.00    0.00
        local data:              0.00    0.00
        setup:                   0.00    0.00
        sum:                     0.00    0.00
        symm:                    0.00    0.00

  End Time: Sun Jan  9 19:12:07 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfpc3augcs.qci0000644001335200001440000000450610250460735023465 0ustar  cljanssuserssih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

state:
1
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

nah:
  Na 0 0  0.90
  H  0 0 -0.90

socc:
auto
fzv:

test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
label:
basis set test series 2
molecule:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

fixed:

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

followed:

alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

fzc:

basis:
pc-3-aug
method:
scf
restart:
no
grid:
default
frequencies:
no
checkpoint:
no
ar:
  Ar 0 0 0

gradient:
yes
symmetry:
cs
test_method:
scf
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfpc3cs.in0000644001335200001440000000305210250460735022615 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     P     [    -0.003006200800     0.469812855300     0.000000000000 ]
     H     [    -0.614910654300    -0.155845466900     1.054627436400 ]
     H     [    -0.614910654300    -0.155845466900    -1.054627436400 ]
     H     [     1.212827519600    -0.158121941600     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-3"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfpc3cs.out0000644001335200001440000002235110250460735023021 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n84
  Start Time: Sun Jan  9 18:48:43 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-3.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             9     3
      Maximum orthogonalization residual = 1.97637
      Minimum orthogonalization residual = 0.273929
      docc = [ 7 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   18.1371373021

                      3634 integrals
      iter     1 energy = -338.3388187808 delta = 6.57476e-01
                      3622 integrals
      iter     2 energy = -338.6241201908 delta = 1.66433e-01
                      3634 integrals
      iter     3 energy = -338.6296004108 delta = 2.56912e-02
                      3634 integrals
      iter     4 energy = -338.6301007379 delta = 1.05465e-02
                      3634 integrals
      iter     5 energy = -338.6301095294 delta = 1.34679e-03
                      3632 integrals
      iter     6 energy = -338.6301096873 delta = 1.87478e-04
                      3634 integrals
      iter     7 energy = -338.6301097181 delta = 3.97256e-06

      HOMO is     7  A' =  -0.273200
      LUMO is     3  A" =   0.524454

      total scf energy = -338.6301097181

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            98    68
        Maximum orthogonalization residual = 8.00023
        Minimum orthogonalization residual = 0.000279986
        The number of electrons in the projected density = 17.978

  docc = [ 7 2 ]
  nbasis = 166

  Molecular formula H3P

  MPQC options:
    matrixkit     = 
    filename      = basis2_ph3scfpc3cs
    restart_file  = basis2_ph3scfpc3cs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3823685 bytes
  integral cache = 27954539 bytes
  nuclear repulsion energy =   18.1371373021

              47122899 integrals
  iter     1 energy = -342.2381446563 delta = 4.17229e-02
              50970912 integrals
  iter     2 energy = -342.4745806855 delta = 1.03069e-02
              49881179 integrals
  iter     3 energy = -342.4845846432 delta = 1.73537e-03
              53110754 integrals
  iter     4 energy = -342.4854988965 delta = 5.02879e-04
              50468322 integrals
  iter     5 energy = -342.4856719395 delta = 2.76468e-04
              54211134 integrals
  iter     6 energy = -342.4856765649 delta = 4.02136e-05
              49620363 integrals
  iter     7 energy = -342.4856769323 delta = 1.22284e-05
              54812655 integrals
  iter     8 energy = -342.4856769526 delta = 3.62396e-06
              55596003 integrals
  iter     9 energy = -342.4856769531 delta = 2.57704e-07
              50632161 integrals
  iter    10 energy = -342.4856769532 delta = 1.38131e-07
              49189987 integrals
  iter    11 energy = -342.4856769532 delta = 4.21314e-08
              56195461 integrals
  iter    12 energy = -342.4856769532 delta = 1.41510e-08

  HOMO is     7  A' =  -0.366276
  LUMO is     8  A' =   0.071631

  total scf energy = -342.4856769532

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   P   0.0010282750  -0.0395754837   0.0000000000
       2   H   0.0048086348   0.0129804217  -0.0085423536
       3   H   0.0048086348   0.0129804217   0.0085423536
       4   H  -0.0106455446   0.0136146404  -0.0000000000
Value of the MolecularEnergy: -342.4856769532


  Gradient of the MolecularEnergy:
      1   -0.0231778218
      2   -0.0008608776
      3   -0.0171573368
      4    0.0000248459

  Function Parameters:
    value_accuracy    = 3.038721e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.038721e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3P
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     P [   -0.0030062008     0.4698128553     0.0000000000]
         2     H [   -0.6149106543    -0.1558454669     1.0546274364]
         3     H [   -0.6149106543    -0.1558454669    -1.0546274364]
         4     H [    1.2128275196    -0.1581219416     0.0000000000]
      }
    )
    Atomic Masses:
       30.97376    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.37044    1    2         P-H
      STRE       s2     1.37044    1    3         P-H
      STRE       s3     1.36841    1    4         P-H
    Bends:
      BEND       b1   100.62737    2    1    3      H-P-H
      BEND       b2   100.79065    2    1    4      H-P-H
      BEND       b3   100.79065    3    1    4      H-P-H
    Out of Plane:
      OUT        o1    73.05249    2    1    3    4   H-P-H-H
      OUT        o2   -73.05249    3    1    2    4   H-P-H-H
      OUT        o3    72.95148    4    1    2    3   H-P-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 166
    nshell = 54
    nprim  = 110
    name = "pc-3"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    P    0.197339  5.485716  9.283606  0.031697  0.000997  0.000645
      2    H   -0.065668  1.057752  0.007352  0.000559  0.000005
      3    H   -0.065668  1.057752  0.007352  0.000559  0.000005
      4    H   -0.066002  1.058021  0.007406  0.000570  0.000005

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 7 2 ]

  The following keywords in "basis2_ph3scfpc3cs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         303.60 303.60
  NAO:                          0.41   0.41
  calc:                       302.89 302.89
    compute gradient:          85.39  85.39
      nuc rep:                  0.00   0.00
      one electron gradient:    0.78   0.78
      overlap gradient:         0.21   0.21
      two electron gradient:   84.40  84.40
        contribution:          82.34  82.34
          start thread:        82.34  82.33
          stop thread:          0.00   0.00
        setup:                  2.06   2.06
    vector:                   217.50 217.49
      density:                  0.07   0.04
      evals:                    0.24   0.24
      extrap:                   0.15   0.17
      fock:                   216.75 216.74
        accum:                  0.00   0.00
        ao_gmat:              216.03 216.02
          start thread:       216.03 216.02
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.10   0.10
        setup:                  0.23   0.22
        sum:                    0.00   0.00
        symm:                   0.35   0.34
  input:                        0.30   0.30
    vector:                     0.03   0.03
      density:                  0.00   0.00
      evals:                    0.00   0.00
      extrap:                   0.00   0.00
      fock:                     0.03   0.02
        accum:                  0.00   0.00
        ao_gmat:                0.01   0.01
          start thread:         0.01   0.01
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.00   0.00
        setup:                  0.01   0.00
        sum:                    0.00   0.00
        symm:                   0.00   0.00

  End Time: Sun Jan  9 18:53:47 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfpc3cs.qci0000644001335200001440000000450210250460735022764 0ustar  cljanssuserssih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

state:
1
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

nah:
  Na 0 0  0.90
  H  0 0 -0.90

socc:
auto
fzv:

test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
label:
basis set test series 2
molecule:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

fixed:

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

followed:

alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

fzc:

basis:
pc-3
method:
scf
restart:
no
grid:
default
frequencies:
no
checkpoint:
no
ar:
  Ar 0 0 0

gradient:
yes
symmetry:
cs
test_method:
scf
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfpc4augcs.in0000644001335200001440000000305610250460735023317 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     P     [    -0.003006200800     0.469812855300     0.000000000000 ]
     H     [    -0.614910654300    -0.155845466900     1.054627436400 ]
     H     [    -0.614910654300    -0.155845466900    -1.054627436400 ]
     H     [     1.212827519600    -0.158121941600     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-4-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfpc4augcs.out0000644001335200001440000002257410250460735023526 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n94
  Start Time: Sun Jan  9 18:48:51 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-4-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             9     3
      Maximum orthogonalization residual = 1.97637
      Minimum orthogonalization residual = 0.273929
      docc = [ 7 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   18.1371373021

                      3634 integrals
      iter     1 energy = -338.3388187808 delta = 6.57476e-01
                      3622 integrals
      iter     2 energy = -338.6241201908 delta = 1.66433e-01
                      3634 integrals
      iter     3 energy = -338.6296004108 delta = 2.56912e-02
                      3634 integrals
      iter     4 energy = -338.6301007379 delta = 1.05465e-02
                      3634 integrals
      iter     5 energy = -338.6301095294 delta = 1.34679e-03
                      3632 integrals
      iter     6 energy = -338.6301096873 delta = 1.87478e-04
                      3634 integrals
      iter     7 energy = -338.6301097181 delta = 3.97256e-06

      HOMO is     7  A' =  -0.273200
      LUMO is     3  A" =   0.524454

      total scf energy = -338.6301097181

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):           230   175
        Maximum orthogonalization residual = 12.2761
        Minimum orthogonalization residual = 1.11783e-06
        The number of electrons in the projected density = 17.9792

  docc = [ 7 2 ]
  nbasis = 405

  Molecular formula H3P

  MPQC options:
    matrixkit     = 
    filename      = basis2_ph3scfpc4augcs
    restart_file  = basis2_ph3scfpc4augcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 13814428 bytes
  integral cache = 16870132 bytes
  nuclear repulsion energy =   18.1371373021

            1787966759 integrals
  iter     1 energy = -342.2192046628 delta = 2.35400e-02
            1803374432 integrals
  iter     2 energy = -342.4750733503 delta = 1.35260e-02
            1832362191 integrals
  iter     3 energy = -342.4851716858 delta = 8.33132e-04
            1799760735 integrals
  iter     4 energy = -342.4860318660 delta = 2.03176e-04
            1788447643 integrals
  iter     5 energy = -342.4862428340 delta = 1.11142e-04
            1856437348 integrals
  iter     6 energy = -342.4862565762 delta = 2.97595e-05
            1786753972 integrals
  iter     7 energy = -342.4862568561 delta = 3.35968e-06
            1867045614 integrals
  iter     8 energy = -342.4862568970 delta = 1.67281e-06
            1789986674 integrals
  iter     9 energy = -342.4862568986 delta = 3.06951e-07
            1876414065 integrals
  iter    10 energy = -342.4862568988 delta = 1.17622e-07
            1796780279 integrals
  iter    11 energy = -342.4862568988 delta = 1.98246e-08

  HOMO is     7  A' =  -0.366366
  LUMO is     8  A' =   0.017274

  total scf energy = -342.4862568988

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   P   0.0010266591  -0.0392442709  -0.0000000000
       2   H   0.0047293837   0.0128706345  -0.0084059068
       3   H   0.0047293837   0.0128706345   0.0084059068
       4   H  -0.0104854265   0.0135030019   0.0000000000
Value of the MolecularEnergy: -342.4862568988


  Gradient of the MolecularEnergy:
      1   -0.0229833276
      2   -0.0008593003
      3   -0.0168848826
      4    0.0000243147

  Function Parameters:
    value_accuracy    = 5.101920e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.101920e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3P
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     P [   -0.0030062008     0.4698128553     0.0000000000]
         2     H [   -0.6149106543    -0.1558454669     1.0546274364]
         3     H [   -0.6149106543    -0.1558454669    -1.0546274364]
         4     H [    1.2128275196    -0.1581219416     0.0000000000]
      }
    )
    Atomic Masses:
       30.97376    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.37044    1    2         P-H
      STRE       s2     1.37044    1    3         P-H
      STRE       s3     1.36841    1    4         P-H
    Bends:
      BEND       b1   100.62737    2    1    3      H-P-H
      BEND       b2   100.79065    2    1    4      H-P-H
      BEND       b3   100.79065    3    1    4      H-P-H
    Out of Plane:
      OUT        o1    73.05249    2    1    3    4   H-P-H-H
      OUT        o2   -73.05249    3    1    2    4   H-P-H-H
      OUT        o3    72.95148    4    1    2    3   H-P-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 405
    nshell = 103
    nprim  = 164
    name = "pc-4-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    P    0.197117  5.487057  9.279432  0.034151  0.000935  0.001012  0.000296
      2    H   -0.065587  1.055484  0.007854  0.001602  0.000513  0.000133
      3    H   -0.065587  1.055484  0.007854  0.001602  0.000513  0.000133
      4    H   -0.065943  1.055757  0.007918  0.001620  0.000515  0.000133

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 7 2 ]

  The following keywords in "basis2_ph3scfpc4augcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                   CPU     Wall
mpqc:                         11766.44 11766.17
  NAO:                            3.91     3.92
  calc:                       11760.37 11760.09
    compute gradient:          3415.08  3415.01
      nuc rep:                    0.00     0.00
      one electron gradient:      8.50     8.50
      overlap gradient:           1.89     1.89
      two electron gradient:   3404.69  3404.61
        contribution:          3382.94  3382.86
          start thread:        3382.88  3382.81
          stop thread:            0.00     0.00
        setup:                   21.75    21.74
    vector:                    8345.28  8345.08
      density:                    0.42     0.43
      evals:                      2.87     2.88
      extrap:                     1.77     1.77
      fock:                    8338.02  8337.81
        accum:                    0.00     0.00
        ao_gmat:               8332.75  8332.56
          start thread:        8332.75  8332.55
          stop thread:            0.00     0.00
        init pmax:                0.01     0.02
        local data:               0.54     0.53
        setup:                    1.79     1.78
        sum:                      0.00     0.00
        symm:                     2.62     2.61
  input:                          2.15     2.16
    vector:                       0.03     0.03
      density:                    0.00     0.00
      evals:                      0.00     0.00
      extrap:                     0.01     0.00
      fock:                       0.01     0.02
        accum:                    0.00     0.00
        ao_gmat:                  0.00     0.01
          start thread:           0.00     0.01
          stop thread:            0.00     0.00
        init pmax:                0.00     0.00
        local data:               0.00     0.00
        setup:                    0.00     0.00
        sum:                      0.00     0.00
        symm:                     0.01     0.00

  End Time: Sun Jan  9 22:04:57 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfpc4augcs.qci0000644001335200001440000000450610250460735023466 0ustar  cljanssuserssih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

state:
1
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

nah:
  Na 0 0  0.90
  H  0 0 -0.90

socc:
auto
fzv:

test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
label:
basis set test series 2
molecule:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

fixed:

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

followed:

alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

fzc:

basis:
pc-4-aug
method:
scf
restart:
no
grid:
default
frequencies:
no
checkpoint:
no
ar:
  Ar 0 0 0

gradient:
yes
symmetry:
cs
test_method:
scf
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfpc4cs.in0000644001335200001440000000305210250460735022616 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     P     [    -0.003006200800     0.469812855300     0.000000000000 ]
     H     [    -0.614910654300    -0.155845466900     1.054627436400 ]
     H     [    -0.614910654300    -0.155845466900    -1.054627436400 ]
     H     [     1.212827519600    -0.158121941600     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-4"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfpc4cs.out0000644001335200001440000002256110250460735023025 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n124
  Start Time: Sun Jan  9 18:38:42 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-4.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             9     3
      Maximum orthogonalization residual = 1.97637
      Minimum orthogonalization residual = 0.273929
      docc = [ 7 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   18.1371373021

                      3634 integrals
      iter     1 energy = -338.3388187808 delta = 6.57476e-01
                      3622 integrals
      iter     2 energy = -338.6241201908 delta = 1.66433e-01
                      3634 integrals
      iter     3 energy = -338.6296004108 delta = 2.56912e-02
                      3634 integrals
      iter     4 energy = -338.6301007379 delta = 1.05465e-02
                      3634 integrals
      iter     5 energy = -338.6301095294 delta = 1.34679e-03
                      3632 integrals
      iter     6 energy = -338.6301096873 delta = 1.87478e-04
                      3634 integrals
      iter     7 energy = -338.6301097181 delta = 3.97256e-06

      HOMO is     7  A' =  -0.273200
      LUMO is     3  A" =   0.524454

      total scf energy = -338.6301097181

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):           169   125
        Maximum orthogonalization residual = 9.79516
        Minimum orthogonalization residual = 4.51364e-05
        The number of electrons in the projected density = 17.979

  docc = [ 7 2 ]
  nbasis = 294

  Molecular formula H3P

  MPQC options:
    matrixkit     = 
    filename      = basis2_ph3scfpc4cs
    restart_file  = basis2_ph3scfpc4cs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 13451275 bytes
  integral cache = 17854885 bytes
  nuclear repulsion energy =   18.1371373021

             442549658 integrals
  iter     1 energy = -342.2198836133 delta = 2.70830e-02
             459690698 integrals
  iter     2 energy = -342.4750476404 delta = 8.04035e-03
             453140317 integrals
  iter     3 energy = -342.4851334287 delta = 9.76994e-04
             483660273 integrals
  iter     4 energy = -342.4859827659 delta = 2.43201e-04
             459808178 integrals
  iter     5 energy = -342.4862192867 delta = 1.71273e-04
             446695669 integrals
  iter     6 energy = -342.4862323834 delta = 4.06361e-05
             500393299 integrals
  iter     7 energy = -342.4862327690 delta = 6.47574e-06
             449502747 integrals
  iter     8 energy = -342.4862327953 delta = 2.22426e-06
             509240523 integrals
  iter     9 energy = -342.4862327961 delta = 2.77310e-07
             454731715 integrals
  iter    10 energy = -342.4862327963 delta = 1.08951e-07
             445592797 integrals
  iter    11 energy = -342.4862327963 delta = 3.93533e-08
             514305934 integrals
  iter    12 energy = -342.4862327963 delta = 1.03108e-08

  HOMO is     7  A' =  -0.366357
  LUMO is     8  A' =   0.055070

  total scf energy = -342.4862327963

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   P   0.0010271654  -0.0392671030  -0.0000000000
       2   H   0.0047328489   0.0128781374  -0.0084118631
       3   H   0.0047328489   0.0128781374   0.0084118631
       4   H  -0.0104928631   0.0135108282  -0.0000000000
Value of the MolecularEnergy: -342.4862327963


  Gradient of the MolecularEnergy:
      1   -0.0229967081
      2   -0.0008597482
      3   -0.0168969627
      4    0.0000245070

  Function Parameters:
    value_accuracy    = 3.995639e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.995639e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3P
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     P [   -0.0030062008     0.4698128553     0.0000000000]
         2     H [   -0.6149106543    -0.1558454669     1.0546274364]
         3     H [   -0.6149106543    -0.1558454669    -1.0546274364]
         4     H [    1.2128275196    -0.1581219416     0.0000000000]
      }
    )
    Atomic Masses:
       30.97376    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.37044    1    2         P-H
      STRE       s2     1.37044    1    3         P-H
      STRE       s3     1.36841    1    4         P-H
    Bends:
      BEND       b1   100.62737    2    1    3      H-P-H
      BEND       b2   100.79065    2    1    4      H-P-H
      BEND       b3   100.79065    3    1    4      H-P-H
    Out of Plane:
      OUT        o1    73.05249    2    1    3    4   H-P-H-H
      OUT        o2   -73.05249    3    1    2    4   H-P-H-H
      OUT        o3    72.95148    4    1    2    3   H-P-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 294
    nshell = 82
    nprim  = 143
    name = "pc-4"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    P    0.197727  5.487073  9.281834  0.031466  0.000660  0.000911  0.000329
      2    H   -0.065789  1.055820  0.008046  0.001485  0.000435  0.000003
      3    H   -0.065789  1.055820  0.008046  0.001485  0.000435  0.000003
      4    H   -0.066149  1.056093  0.008109  0.001505  0.000439  0.000003

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 7 2 ]

  The following keywords in "basis2_ph3scfpc4cs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU    Wall
mpqc:                         3078.58 3078.55
  NAO:                           1.56    1.56
  calc:                       3076.04 3076.01
    compute gradient:          820.41  820.41
      nuc rep:                   0.00    0.00
      one electron gradient:     3.66    3.66
      overlap gradient:          0.79    0.80
      two electron gradient:   815.96  815.95
        contribution:          806.60  806.59
          start thread:        806.56  806.56
          stop thread:           0.00    0.00
        setup:                   9.36    9.36
    vector:                   2255.63 2255.60
      density:                   0.19    0.18
      evals:                     1.19    1.17
      extrap:                    0.72    0.74
      fock:                   2252.50 2252.48
        accum:                   0.00    0.00
        ao_gmat:              2249.83 2249.81
          start thread:       2249.83 2249.81
          stop thread:           0.00    0.00
        init pmax:               0.00    0.01
        local data:              0.32    0.31
        setup:                   0.88    0.88
        sum:                     0.00    0.00
        symm:                    1.29    1.28
  input:                         0.97    0.97
    vector:                      0.03    0.03
      density:                   0.00    0.00
      evals:                     0.00    0.00
      extrap:                    0.00    0.00
      fock:                      0.02    0.02
        accum:                   0.00    0.00
        ao_gmat:                 0.02    0.01
          start thread:          0.02    0.01
          stop thread:           0.00    0.00
        init pmax:               0.00    0.00
        local data:              0.00    0.00
        setup:                   0.00    0.00
        sum:                     0.00    0.00
        symm:                    0.00    0.00

  End Time: Sun Jan  9 19:30:01 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfpc4cs.qci0000644001335200001440000000450210250460735022765 0ustar  cljanssuserssih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

state:
1
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

nah:
  Na 0 0  0.90
  H  0 0 -0.90

socc:
auto
fzv:

test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
label:
basis set test series 2
molecule:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

fixed:

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

followed:

alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

fzc:

basis:
pc-4
method:
scf
restart:
no
grid:
default
frequencies:
no
checkpoint:
no
ar:
  Ar 0 0 0

gradient:
yes
symmetry:
cs
test_method:
scf
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfsto2gcs.in0000644001335200001440000000305410250460735023170 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     P     [    -0.003006200800     0.469812855300     0.000000000000 ]
     H     [    -0.614910654300    -0.155845466900     1.054627436400 ]
     H     [    -0.614910654300    -0.155845466900    -1.054627436400 ]
     H     [     1.212827519600    -0.158121941600     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-2G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfsto2gcs.out0000644001335200001440000002074710250460735023401 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n102
  Start Time: Sun Jan  9 18:48:49 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-2g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             9     3
      Maximum orthogonalization residual = 1.97637
      Minimum orthogonalization residual = 0.273929
      docc = [ 7 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   18.1371373021

                      3634 integrals
      iter     1 energy = -338.3388187808 delta = 6.57476e-01
                      3622 integrals
      iter     2 energy = -338.6241201908 delta = 1.66433e-01
                      3634 integrals
      iter     3 energy = -338.6296004108 delta = 2.56912e-02
                      3634 integrals
      iter     4 energy = -338.6301007379 delta = 1.05465e-02
                      3634 integrals
      iter     5 energy = -338.6301095294 delta = 1.34679e-03
                      3632 integrals
      iter     6 energy = -338.6301096873 delta = 1.87478e-04
                      3634 integrals
      iter     7 energy = -338.6301097181 delta = 3.97256e-06

      HOMO is     7  A' =  -0.273200
      LUMO is     3  A" =   0.524454

      total scf energy = -338.6301097181

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):             9     3
        Maximum orthogonalization residual = 2.00593
        Minimum orthogonalization residual = 0.222843
        The number of electrons in the projected density = 17.8939

  docc = [ 7 2 ]
  nbasis = 12

  Molecular formula H3P

  MPQC options:
    matrixkit     = 
    filename      = basis2_ph3scfsto2gcs
    restart_file  = basis2_ph3scfsto2gcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15965 bytes
  integral cache = 31982787 bytes
  nuclear repulsion energy =   18.1371373021

                  3634 integrals
  iter     1 energy = -329.2490541757 delta = 6.52018e-01
                  3634 integrals
  iter     2 energy = -329.2581483279 delta = 2.76926e-02
                  3630 integrals
  iter     3 energy = -329.2583904000 delta = 6.44225e-03
                  3634 integrals
  iter     4 energy = -329.2583972412 delta = 1.88819e-03
                  3634 integrals
  iter     5 energy = -329.2583973175 delta = 1.36017e-04
                  3634 integrals
  iter     6 energy = -329.2583973179 delta = 8.15355e-06
                  3634 integrals
  iter     7 energy = -329.2583973179 delta = 1.09082e-07

  HOMO is     7  A' =  -0.306951
  LUMO is     3  A" =   0.466361

  total scf energy = -329.2583973179

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   P   0.0014178041  -0.0655572025  -0.0000000000
       2   H   0.0110079468   0.0215474659  -0.0192924461
       3   H   0.0110079468   0.0215474659   0.0192924461
       4   H  -0.0234336977   0.0224622707  -0.0000000000
Value of the MolecularEnergy: -329.2583973179


  Gradient of the MolecularEnergy:
      1   -0.0384353555
      2   -0.0011963085
      3   -0.0386987712
      4    0.0000553686

  Function Parameters:
    value_accuracy    = 3.303349e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.303349e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3P
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     P [   -0.0030062008     0.4698128553     0.0000000000]
         2     H [   -0.6149106543    -0.1558454669     1.0546274364]
         3     H [   -0.6149106543    -0.1558454669    -1.0546274364]
         4     H [    1.2128275196    -0.1581219416     0.0000000000]
      }
    )
    Atomic Masses:
       30.97376    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.37044    1    2         P-H
      STRE       s2     1.37044    1    3         P-H
      STRE       s3     1.36841    1    4         P-H
    Bends:
      BEND       b1   100.62737    2    1    3      H-P-H
      BEND       b2   100.79065    2    1    4      H-P-H
      BEND       b3   100.79065    3    1    4      H-P-H
    Out of Plane:
      OUT        o1    73.05249    2    1    3    4   H-P-H-H
      OUT        o2   -73.05249    3    1    2    4   H-P-H-H
      OUT        o3    72.95148    4    1    2    3   H-P-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 12
    nshell = 6
    nprim  = 12
    name = "STO-2G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    P    0.015079  5.548737  9.436184
      2    H   -0.004879  1.004879
      3    H   -0.004879  1.004879
      4    H   -0.005320  1.005320

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 7 2 ]

  The following keywords in "basis2_ph3scfsto2gcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.12 0.12
  NAO:                        0.01 0.01
  calc:                       0.03 0.03
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.08 0.08
    vector:                   0.03 0.03
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:49 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfsto2gcs.qci0000644001335200001440000000437010250460735023340 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
STO-2G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfsto3gcs.in0000644001335200001440000000305410250460735023171 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     P     [    -0.003006200800     0.469812855300     0.000000000000 ]
     H     [    -0.614910654300    -0.155845466900     1.054627436400 ]
     H     [    -0.614910654300    -0.155845466900    -1.054627436400 ]
     H     [     1.212827519600    -0.158121941600     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfsto3gcs.out0000644001335200001440000001753010250460735023376 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n102
  Start Time: Sun Jan  9 18:48:49 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             9     3
      Maximum orthogonalization residual = 1.97637
      Minimum orthogonalization residual = 0.273929
      docc = [ 7 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):             9     3
  Maximum orthogonalization residual = 1.97637
  Minimum orthogonalization residual = 0.273929
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   18.1371373021

                      3634 integrals
      iter     1 energy = -338.3388187808 delta = 6.57476e-01
                      3622 integrals
      iter     2 energy = -338.6241201908 delta = 1.66433e-01
                      3634 integrals
      iter     3 energy = -338.6296004108 delta = 2.56912e-02
                      3634 integrals
      iter     4 energy = -338.6301007379 delta = 1.05465e-02
                      3634 integrals
      iter     5 energy = -338.6301095294 delta = 1.34679e-03
                      3632 integrals
      iter     6 energy = -338.6301096873 delta = 1.87478e-04
                      3634 integrals
      iter     7 energy = -338.6301097181 delta = 3.97256e-06

      HOMO is     7  A' =  -0.273200
      LUMO is     3  A" =   0.524454

      total scf energy = -338.6301097181

  docc = [ 7 2 ]
  nbasis = 12

  Molecular formula H3P

  MPQC options:
    matrixkit     = 
    filename      = basis2_ph3scfsto3gcs
    restart_file  = basis2_ph3scfsto3gcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 26045 bytes
  integral cache = 31972707 bytes
  nuclear repulsion energy =   18.1371373021

                  3634 integrals
  iter     1 energy = -338.6301097181 delta = 6.54009e-01
                  3634 integrals
  iter     2 energy = -338.6301097181 delta = 9.06690e-09

  HOMO is     7  A' =  -0.273200
  LUMO is     3  A" =   0.524454

  total scf energy = -338.6301097181

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   P   0.0014158550  -0.0491777123   0.0000000000
       2   H  -0.0021792698   0.0161163066   0.0034218882
       3   H  -0.0021792698   0.0161163066  -0.0034218882
       4   H   0.0029426847   0.0169450991  -0.0000000000
Value of the MolecularEnergy: -338.6301097181


  Gradient of the MolecularEnergy:
      1   -0.0286891277
      2   -0.0011916144
      3    0.0068462274
      4    0.0001130058

  Function Parameters:
    value_accuracy    = 4.464466e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.464466e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3P
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     P [   -0.0030062008     0.4698128553     0.0000000000]
         2     H [   -0.6149106543    -0.1558454669     1.0546274364]
         3     H [   -0.6149106543    -0.1558454669    -1.0546274364]
         4     H [    1.2128275196    -0.1581219416     0.0000000000]
      }
    )
    Atomic Masses:
       30.97376    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.37044    1    2         P-H
      STRE       s2     1.37044    1    3         P-H
      STRE       s3     1.36841    1    4         P-H
    Bends:
      BEND       b1   100.62737    2    1    3      H-P-H
      BEND       b2   100.79065    2    1    4      H-P-H
      BEND       b3   100.79065    3    1    4      H-P-H
    Out of Plane:
      OUT        o1    73.05249    2    1    3    4   H-P-H-H
      OUT        o2   -73.05249    3    1    2    4   H-P-H-H
      OUT        o3    72.95148    4    1    2    3   H-P-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 12
    nshell = 6
    nprim  = 18
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    P    0.358161  5.560846  9.080993
      2    H   -0.119354  1.119354
      3    H   -0.119354  1.119354
      4    H   -0.119452  1.119452

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 7 2 ]

  The following keywords in "basis2_ph3scfsto3gcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.14 0.14
  NAO:                        0.00 0.01
  calc:                       0.05 0.05
    compute gradient:         0.03 0.03
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.03 0.02
        contribution:         0.02 0.01
          start thread:       0.02 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.09 0.09
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:50 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfsto3gcs.qci0000644001335200001440000000437010250460735023341 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
STO-3G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfsto3gscs.in0000644001335200001440000000305510250460735023355 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     P     [    -0.003006200800     0.469812855300     0.000000000000 ]
     H     [    -0.614910654300    -0.155845466900     1.054627436400 ]
     H     [    -0.614910654300    -0.155845466900    -1.054627436400 ]
     H     [     1.212827519600    -0.158121941600     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfsto3gscs.out0000644001335200001440000002126110250460735023555 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n102
  Start Time: Sun Jan  9 18:48:50 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-3gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             9     3
      Maximum orthogonalization residual = 1.97637
      Minimum orthogonalization residual = 0.273929
      docc = [ 7 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   18.1371373021

                      3634 integrals
      iter     1 energy = -338.3388187808 delta = 6.57476e-01
                      3622 integrals
      iter     2 energy = -338.6241201908 delta = 1.66433e-01
                      3634 integrals
      iter     3 energy = -338.6296004108 delta = 2.56912e-02
                      3634 integrals
      iter     4 energy = -338.6301007379 delta = 1.05465e-02
                      3634 integrals
      iter     5 energy = -338.6301095294 delta = 1.34679e-03
                      3632 integrals
      iter     6 energy = -338.6301096873 delta = 1.87478e-04
                      3634 integrals
      iter     7 energy = -338.6301097181 delta = 3.97256e-06

      HOMO is     7  A' =  -0.273200
      LUMO is     3  A" =   0.524454

      total scf energy = -338.6301097181

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            12     5
        Maximum orthogonalization residual = 1.98345
        Minimum orthogonalization residual = 0.26482
        The number of electrons in the projected density = 18

  docc = [ 7 2 ]
  nbasis = 17

  Molecular formula H3P

  MPQC options:
    matrixkit     = 
    filename      = basis2_ph3scfsto3gscs
    restart_file  = basis2_ph3scfsto3gscs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 118148 bytes
  integral cache = 31879404 bytes
  nuclear repulsion energy =   18.1371373021

                 11629 integrals
  iter     1 energy = -338.6301097181 delta = 4.66966e-01
                 13959 integrals
  iter     2 energy = -338.6758221277 delta = 2.36567e-02
                 13777 integrals
  iter     3 energy = -338.6779281440 delta = 4.98946e-03
                 13984 integrals
  iter     4 energy = -338.6780489427 delta = 1.27652e-03
                 13750 integrals
  iter     5 energy = -338.6780524375 delta = 2.57732e-04
                 13984 integrals
  iter     6 energy = -338.6780524820 delta = 3.79174e-05
                 13625 integrals
  iter     7 energy = -338.6780524793 delta = 6.00174e-06
                 13984 integrals
  iter     8 energy = -338.6780524832 delta = 1.19073e-06
                 13984 integrals
  iter     9 energy = -338.6780524832 delta = 5.16777e-08

  HOMO is     7  A' =  -0.274979
  LUMO is     3  A" =   0.456015

  total scf energy = -338.6780524832

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   P   0.0013614075  -0.0540861104   0.0000000000
       2   H  -0.0032440817   0.0177595500   0.0052954763
       3   H  -0.0032440817   0.0177595500  -0.0052954763
       4   H   0.0051267559   0.0185670103  -0.0000000000
Value of the MolecularEnergy: -338.6780524832


  Gradient of the MolecularEnergy:
      1   -0.0315401763
      2   -0.0011558849
      3    0.0106518901
      4    0.0001577341

  Function Parameters:
    value_accuracy    = 9.042417e-09 (1.000000e-08) (computed)
    gradient_accuracy = 9.042417e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3P
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     P [   -0.0030062008     0.4698128553     0.0000000000]
         2     H [   -0.6149106543    -0.1558454669     1.0546274364]
         3     H [   -0.6149106543    -0.1558454669    -1.0546274364]
         4     H [    1.2128275196    -0.1581219416     0.0000000000]
      }
    )
    Atomic Masses:
       30.97376    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.37044    1    2         P-H
      STRE       s2     1.37044    1    3         P-H
      STRE       s3     1.36841    1    4         P-H
    Bends:
      BEND       b1   100.62737    2    1    3      H-P-H
      BEND       b2   100.79065    2    1    4      H-P-H
      BEND       b3   100.79065    3    1    4      H-P-H
    Out of Plane:
      OUT        o1    73.05249    2    1    3    4   H-P-H-H
      OUT        o2   -73.05249    3    1    2    4   H-P-H-H
      OUT        o3    72.95148    4    1    2    3   H-P-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 17
    nshell = 7
    nprim  = 19
    name = "STO-3G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    P    0.487214  5.548234  8.927387  0.037165
      2    H   -0.162350  1.162350
      3    H   -0.162350  1.162350
      4    H   -0.162514  1.162514

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 7 2 ]

  The following keywords in "basis2_ph3scfsto3gscs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.19 0.19
  NAO:                        0.01 0.01
  calc:                       0.09 0.09
    compute gradient:         0.05 0.04
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.04 0.03
        contribution:         0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        setup:                0.02 0.02
    vector:                   0.04 0.05
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.03 0.03
        accum:                0.00 0.00
        ao_gmat:              0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.09 0.09
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:48:50 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfsto3gscs.qci0000644001335200001440000000437110250460735023525 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
STO-3G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfsto6gcs.in0000644001335200001440000000305410250460735023174 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     P     [    -0.003006200800     0.469812855300     0.000000000000 ]
     H     [    -0.614910654300    -0.155845466900     1.054627436400 ]
     H     [    -0.614910654300    -0.155845466900    -1.054627436400 ]
     H     [     1.212827519600    -0.158121941600     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-6G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfsto6gcs.out0000644001335200001440000002074610250460736023405 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n102
  Start Time: Sun Jan  9 18:48:50 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-6g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             9     3
      Maximum orthogonalization residual = 1.97637
      Minimum orthogonalization residual = 0.273929
      docc = [ 7 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   18.1371373021

                      3634 integrals
      iter     1 energy = -338.3388187808 delta = 6.57476e-01
                      3622 integrals
      iter     2 energy = -338.6241201908 delta = 1.66433e-01
                      3634 integrals
      iter     3 energy = -338.6296004108 delta = 2.56912e-02
                      3634 integrals
      iter     4 energy = -338.6301007379 delta = 1.05465e-02
                      3634 integrals
      iter     5 energy = -338.6301095294 delta = 1.34679e-03
                      3632 integrals
      iter     6 energy = -338.6301096873 delta = 1.87478e-04
                      3634 integrals
      iter     7 energy = -338.6301097181 delta = 3.97256e-06

      HOMO is     7  A' =  -0.273200
      LUMO is     3  A" =   0.524454

      total scf energy = -338.6301097181

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):             9     3
        Maximum orthogonalization residual = 1.98096
        Minimum orthogonalization residual = 0.273952
        The number of electrons in the projected density = 17.994

  docc = [ 7 2 ]
  nbasis = 12

  Molecular formula H3P

  MPQC options:
    matrixkit     = 
    filename      = basis2_ph3scfsto6gcs
    restart_file  = basis2_ph3scfsto6gcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 80477 bytes
  integral cache = 31918275 bytes
  nuclear repulsion energy =   18.1371373021

                  3634 integrals
  iter     1 energy = -341.2644604096 delta = 6.54479e-01
                  3634 integrals
  iter     2 energy = -341.2647505021 delta = 3.17034e-03
                  3630 integrals
  iter     3 energy = -341.2647566111 delta = 8.47751e-04
                  3606 integrals
  iter     4 energy = -341.2647570070 delta = 3.58264e-04
                  3634 integrals
  iter     5 energy = -341.2647568986 delta = 5.61674e-05
                  3634 integrals
  iter     6 energy = -341.2647568987 delta = 3.47553e-06
                  3634 integrals
  iter     7 energy = -341.2647568987 delta = 4.73676e-08

  HOMO is     7  A' =  -0.274279
  LUMO is     3  A" =   0.520911

  total scf energy = -341.2647568987

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   P   0.0013981557  -0.0428958007   0.0000000000
       2   H  -0.0034144654   0.0140314838   0.0055468913
       3   H  -0.0034144654   0.0140314838  -0.0055468913
       4   H   0.0054307751   0.0148328331  -0.0000000000
Value of the MolecularEnergy: -341.2647568987


  Gradient of the MolecularEnergy:
      1   -0.0250040062
      2   -0.0011723206
      3    0.0110764156
      4    0.0001038835

  Function Parameters:
    value_accuracy    = 1.385293e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.385293e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3P
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     P [   -0.0030062008     0.4698128553     0.0000000000]
         2     H [   -0.6149106543    -0.1558454669     1.0546274364]
         3     H [   -0.6149106543    -0.1558454669    -1.0546274364]
         4     H [    1.2128275196    -0.1581219416     0.0000000000]
      }
    )
    Atomic Masses:
       30.97376    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.37044    1    2         P-H
      STRE       s2     1.37044    1    3         P-H
      STRE       s3     1.36841    1    4         P-H
    Bends:
      BEND       b1   100.62737    2    1    3      H-P-H
      BEND       b2   100.79065    2    1    4      H-P-H
      BEND       b3   100.79065    3    1    4      H-P-H
    Out of Plane:
      OUT        o1    73.05249    2    1    3    4   H-P-H-H
      OUT        o2   -73.05249    3    1    2    4   H-P-H-H
      OUT        o3    72.95148    4    1    2    3   H-P-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 12
    nshell = 6
    nprim  = 36
    name = "STO-6G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    P    0.377201  5.550419  9.072380
      2    H   -0.125698  1.125698
      3    H   -0.125698  1.125698
      4    H   -0.125806  1.125806

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 7 2 ]

  The following keywords in "basis2_ph3scfsto6gcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.73 0.73
  NAO:                        0.01 0.01
  calc:                       0.61 0.62
    compute gradient:         0.32 0.32
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.00 0.00
      two electron gradient:  0.30 0.30
        contribution:         0.17 0.17
          start thread:       0.17 0.17
          stop thread:        0.00 0.00
        setup:                0.13 0.14
    vector:                   0.29 0.29
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.26 0.26
        accum:                0.00 0.00
        ao_gmat:              0.26 0.25
          start thread:       0.26 0.25
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.11 0.11
    vector:                   0.02 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.02 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:48:51 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_ph3scfsto6gcs.qci0000644001335200001440000000437010250460736023345 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
-
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
STO-6G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scf321gc2v.in0000644001335200001440000000302410250460736023044 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Si     [     0.000000000000     0.000000000000     0.020000000000 ]
     H     [     0.000000000000    -1.100000000000    -1.010000000000 ]
     H     [     0.000000000000     1.100000000000    -1.010000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 5 0 1 2 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 5 0 1 2 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scf321gc2v.out0000644001335200001440000002032010250460736023243 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n102
  Start Time: Sun Jan  9 18:48:51 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 0 1 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  docc = [ 5 0 1 2 ]
  nbasis = 17

  Molecular formula H2Si

  MPQC options:
    matrixkit     = 
    filename      = basis2_sih2scf321gc2v
    restart_file  = basis2_sih2scf321gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 20532 bytes
  integral cache = 31977020 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     3
      Maximum orthogonalization residual = 1.80389
      Minimum orthogonalization residual = 0.330238
      nuclear repulsion energy =   10.0729498809

                      2796 integrals
      iter     1 energy = -286.3674397399 delta = 6.84097e-01
                      2787 integrals
      iter     2 energy = -286.6597972932 delta = 1.78080e-01
                      2797 integrals
      iter     3 energy = -286.6643664327 delta = 2.27757e-02
                      2795 integrals
      iter     4 energy = -286.6644994187 delta = 4.95268e-03
                      2797 integrals
      iter     5 energy = -286.6645049747 delta = 9.45339e-04
                      2771 integrals
      iter     6 energy = -286.6645050715 delta = 1.07830e-04
                      2797 integrals
      iter     7 energy = -286.6645050354 delta = 6.79645e-06

      HOMO is     5  A1 =  -0.228843
      LUMO is     2  B1 =   0.220710

      total scf energy = -286.6645050354

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):             9     0     3     5
        Maximum orthogonalization residual = 3.16217
        Minimum orthogonalization residual = 0.0502553
        The number of electrons in the projected density = 15.9633

  nuclear repulsion energy =   10.0729498809

                 11244 integrals
  iter     1 energy = -288.3325938229 delta = 4.04237e-01
                 11277 integrals
  iter     2 energy = -288.4802425877 delta = 8.20368e-02
                 11176 integrals
  iter     3 energy = -288.4836960224 delta = 1.04272e-02
                 11284 integrals
  iter     4 energy = -288.4839338956 delta = 3.79066e-03
                 11236 integrals
  iter     5 energy = -288.4839450949 delta = 9.95412e-04
                 11286 integrals
  iter     6 energy = -288.4839451368 delta = 9.04326e-05
                 11183 integrals
  iter     7 energy = -288.4839451408 delta = 1.48931e-05
                 11286 integrals
  iter     8 energy = -288.4839451403 delta = 2.55301e-06
                 11182 integrals
  iter     9 energy = -288.4839451404 delta = 4.52210e-07
                 11286 integrals
  iter    10 energy = -288.4839451403 delta = 4.34554e-08

  HOMO is     5  A1 =  -0.331690
  LUMO is     2  B1 =   0.005207

  total scf energy = -288.4839451403

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Si  -0.0000000000   0.0000000000  -0.0100805395
       2   H   0.0000000000   0.0058130381   0.0050402697
       3   H   0.0000000000  -0.0058130381   0.0050402697
Value of the MolecularEnergy: -288.4839451403


  Gradient of the MolecularEnergy:
      1   -0.0101241646
      2   -0.0040522894

  Function Parameters:
    value_accuracy    = 3.832763e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.832763e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Si
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Si [    0.0000000000     0.0000000000     0.0200000000]
         2     H [    0.0000000000    -1.1000000000    -1.0100000000]
         3     H [    0.0000000000     1.1000000000    -1.0100000000]
      }
    )
    Atomic Masses:
       27.97693    1.00783    1.00783

    Bonds:
      STRE       s1     1.50695    1    2         Si-H
      STRE       s2     1.50695    1    3         Si-H
    Bends:
      BEND       b1    93.76456    2    1    3      H-Si-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 17
    nshell = 8
    nprim  = 15
    name = "3-21G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Si    0.652415  5.672210  7.675376
      2    H   -0.326207  1.326207
      3    H   -0.326207  1.326207

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 8
    docc = [ 5 0 1 2 ]

  The following keywords in "basis2_sih2scf321gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.18 0.18
  NAO:                        0.01 0.01
  calc:                       0.12 0.12
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.02 0.01
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.10 0.10
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.01
      fock:                   0.03 0.04
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
      vector:                 0.03 0.03
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.01 0.00
        fock:                 0.02 0.02
          accum:              0.00 0.00
          ao_gmat:            0.01 0.01
            start thread:     0.01 0.01
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.01 0.01
  input:                      0.05 0.05

  End Time: Sun Jan  9 18:48:51 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scf321gc2v.qci0000644001335200001440000000420610250460736023215 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
5,0,1,2
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
3-21G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scf321gsc2v.in0000644001335200001440000000302510250460736023230 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Si     [     0.000000000000     0.000000000000     0.020000000000 ]
     H     [     0.000000000000    -1.100000000000    -1.010000000000 ]
     H     [     0.000000000000     1.100000000000    -1.010000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 5 0 1 2 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 5 0 1 2 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scf321gsc2v.out0000644001335200001440000002035210250460736023433 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n102
  Start Time: Sun Jan  9 18:48:52 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 0 1 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  docc = [ 5 0 1 2 ]
  nbasis = 23

  Molecular formula H2Si

  MPQC options:
    matrixkit     = 
    filename      = basis2_sih2scf321gsc2v
    restart_file  = basis2_sih2scf321gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 112301 bytes
  integral cache = 31883283 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     3
      Maximum orthogonalization residual = 1.80389
      Minimum orthogonalization residual = 0.330238
      nuclear repulsion energy =   10.0729498809

                      2796 integrals
      iter     1 energy = -286.3674397399 delta = 6.84097e-01
                      2787 integrals
      iter     2 energy = -286.6597972932 delta = 1.78080e-01
                      2797 integrals
      iter     3 energy = -286.6643664327 delta = 2.27757e-02
                      2795 integrals
      iter     4 energy = -286.6644994187 delta = 4.95268e-03
                      2797 integrals
      iter     5 energy = -286.6645049747 delta = 9.45339e-04
                      2771 integrals
      iter     6 energy = -286.6645050715 delta = 1.07830e-04
                      2797 integrals
      iter     7 energy = -286.6645050354 delta = 6.79645e-06

      HOMO is     5  A1 =  -0.228843
      LUMO is     2  B1 =   0.220710

      total scf energy = -286.6645050354

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):            12     1     4     6
        Maximum orthogonalization residual = 4.27434
        Minimum orthogonalization residual = 0.0142302
        The number of electrons in the projected density = 15.9649

  nuclear repulsion energy =   10.0729498809

                 38995 integrals
  iter     1 energy = -288.3718684530 delta = 2.95025e-01
                 39020 integrals
  iter     2 energy = -288.5551869929 delta = 6.27870e-02
                 38949 integrals
  iter     3 energy = -288.5599608925 delta = 8.39222e-03
                 39024 integrals
  iter     4 energy = -288.5602548347 delta = 2.89027e-03
                 38947 integrals
  iter     5 energy = -288.5602692177 delta = 6.84288e-04
                 39024 integrals
  iter     6 energy = -288.5602698590 delta = 1.53242e-04
                 38925 integrals
  iter     7 energy = -288.5602698748 delta = 2.62469e-05
                 39024 integrals
  iter     8 energy = -288.5602698764 delta = 2.44803e-06
                 38957 integrals
  iter     9 energy = -288.5602698765 delta = 7.80589e-07
                 39024 integrals
  iter    10 energy = -288.5602698764 delta = 9.21967e-08

  HOMO is     5  A1 =  -0.333417
  LUMO is     2  B1 =   0.011892

  total scf energy = -288.5602698764

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Si  -0.0000000000  -0.0000000000  -0.0000012204
       2   H   0.0000000000  -0.0006452982   0.0000006102
       3   H   0.0000000000   0.0006452982   0.0000006102
Value of the MolecularEnergy: -288.5602698764


  Gradient of the MolecularEnergy:
      1    0.0002588725
      2    0.0013988293

  Function Parameters:
    value_accuracy    = 5.423049e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.423049e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Si
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Si [    0.0000000000     0.0000000000     0.0200000000]
         2     H [    0.0000000000    -1.1000000000    -1.0100000000]
         3     H [    0.0000000000     1.1000000000    -1.0100000000]
      }
    )
    Atomic Masses:
       27.97693    1.00783    1.00783

    Bonds:
      STRE       s1     1.50695    1    2         Si-H
      STRE       s2     1.50695    1    3         Si-H
    Bends:
      BEND       b1    93.76456    2    1    3      H-Si-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 23
    nshell = 9
    nprim  = 16
    name = "3-21G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Si    0.673558  5.666587  7.633377  0.026478
      2    H   -0.336779  1.336779
      3    H   -0.336779  1.336779

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 8
    docc = [ 5 0 1 2 ]

  The following keywords in "basis2_sih2scf321gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.21 0.21
  NAO:                        0.01 0.01
  calc:                       0.16 0.15
    compute gradient:         0.03 0.03
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.03 0.02
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.02 0.01
    vector:                   0.13 0.12
      density:                0.00 0.00
      evals:                  0.02 0.00
      extrap:                 0.01 0.01
      fock:                   0.04 0.06
        accum:                0.00 0.00
        ao_gmat:              0.04 0.02
          start thread:       0.04 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.02
      vector:                 0.03 0.03
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.02 0.02
          accum:              0.00 0.00
          ao_gmat:            0.00 0.01
            start thread:     0.00 0.01
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.01 0.00
          sum:                0.00 0.00
          symm:               0.01 0.01
  input:                      0.04 0.05

  End Time: Sun Jan  9 18:48:52 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scf321gsc2v.qci0000644001335200001440000000420710250460736023401 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
5,0,1,2
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
3-21G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scf321ppgc2v.in0000644001335200001440000000302610250460736023406 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Si     [     0.000000000000     0.000000000000     0.020000000000 ]
     H     [     0.000000000000    -1.100000000000    -1.010000000000 ]
     H     [     0.000000000000     1.100000000000    -1.010000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21++G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 5 0 1 2 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 5 0 1 2 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scf321ppgc2v.out0000644001335200001440000002046610250460736023616 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n102
  Start Time: Sun Jan  9 18:48:52 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21PPg.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 0 1 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  docc = [ 5 0 1 2 ]
  nbasis = 23

  Molecular formula H2Si

  MPQC options:
    matrixkit     = 
    filename      = basis2_sih2scf321ppgc2v
    restart_file  = basis2_sih2scf321ppgc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 26130 bytes
  integral cache = 31969454 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     3
      Maximum orthogonalization residual = 1.80389
      Minimum orthogonalization residual = 0.330238
      nuclear repulsion energy =   10.0729498809

                      2796 integrals
      iter     1 energy = -286.3674397399 delta = 6.84097e-01
                      2787 integrals
      iter     2 energy = -286.6597972932 delta = 1.78080e-01
                      2797 integrals
      iter     3 energy = -286.6643664327 delta = 2.27757e-02
                      2795 integrals
      iter     4 energy = -286.6644994187 delta = 4.95268e-03
                      2797 integrals
      iter     5 energy = -286.6645049747 delta = 9.45339e-04
                      2771 integrals
      iter     6 energy = -286.6645050715 delta = 1.07830e-04
                      2797 integrals
      iter     7 energy = -286.6645050354 delta = 6.79645e-06

      HOMO is     5  A1 =  -0.228843
      LUMO is     2  B1 =   0.220710

      total scf energy = -286.6645050354

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):            12     0     4     7
        Maximum orthogonalization residual = 4.9486
        Minimum orthogonalization residual = 0.00336451
        The number of electrons in the projected density = 15.9679

  nuclear repulsion energy =   10.0729498809

                 32114 integrals
  iter     1 energy = -288.3392416933 delta = 3.05493e-01
                 32116 integrals
  iter     2 energy = -288.4856940604 delta = 6.11003e-02
                 32103 integrals
  iter     3 energy = -288.4894910579 delta = 1.20343e-02
                 32118 integrals
  iter     4 energy = -288.4898633082 delta = 4.54807e-03
                 32097 integrals
  iter     5 energy = -288.4898861646 delta = 1.09485e-03
                 32118 integrals
  iter     6 energy = -288.4898871503 delta = 1.98836e-04
                 32103 integrals
  iter     7 energy = -288.4898872158 delta = 6.11605e-05
                 32118 integrals
  iter     8 energy = -288.4898872166 delta = 7.74612e-06
                 32100 integrals
  iter     9 energy = -288.4898872167 delta = 2.07716e-06
                 32118 integrals
  iter    10 energy = -288.4898872166 delta = 2.67149e-07
                 32118 integrals
  iter    11 energy = -288.4898872166 delta = 1.28936e-08

  HOMO is     5  A1 =  -0.334080
  LUMO is     2  B1 =  -0.008538

  total scf energy = -288.4898872166

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Si  -0.0000000000   0.0000000000  -0.0102111804
       2   H   0.0000000000   0.0061787064   0.0051055902
       3   H   0.0000000000  -0.0061787064   0.0051055902
Value of the MolecularEnergy: -288.4898872166


  Gradient of the MolecularEnergy:
      1   -0.0103722670
      2   -0.0047337029

  Function Parameters:
    value_accuracy    = 3.970695e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.970695e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Si
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Si [    0.0000000000     0.0000000000     0.0200000000]
         2     H [    0.0000000000    -1.1000000000    -1.0100000000]
         3     H [    0.0000000000     1.1000000000    -1.0100000000]
      }
    )
    Atomic Masses:
       27.97693    1.00783    1.00783

    Bonds:
      STRE       s1     1.50695    1    2         Si-H
      STRE       s2     1.50695    1    3         Si-H
    Bends:
      BEND       b1    93.76456    2    1    3      H-Si-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 23
    nshell = 11
    nprim  = 18
    name = "3-21++G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Si    0.657277  5.677506  7.665217
      2    H   -0.328638  1.328638
      3    H   -0.328638  1.328638

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 8
    docc = [ 5 0 1 2 ]

  The following keywords in "basis2_sih2scf321ppgc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.22 0.23
  NAO:                        0.01 0.01
  calc:                       0.17 0.17
    compute gradient:         0.04 0.04
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.03 0.03
        contribution:         0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.13 0.13
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.08 0.07
        accum:                0.00 0.00
        ao_gmat:              0.01 0.03
          start thread:       0.01 0.03
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.04 0.01
        sum:                  0.00 0.00
        symm:                 0.03 0.02
      vector:                 0.03 0.03
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.01 0.00
        fock:                 0.01 0.02
          accum:              0.00 0.00
          ao_gmat:            0.01 0.01
            start thread:     0.01 0.01
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.01
  input:                      0.04 0.05

  End Time: Sun Jan  9 18:48:52 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scf321ppgc2v.qci0000644001335200001440000000421010250460736023550 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
5,0,1,2
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
3-21++G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scf321ppgsc2v.in0000644001335200001440000000302710250460736023572 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Si     [     0.000000000000     0.000000000000     0.020000000000 ]
     H     [     0.000000000000    -1.100000000000    -1.010000000000 ]
     H     [     0.000000000000     1.100000000000    -1.010000000000 ]
  }
)
% basis set specification
basis: (
  name = "3-21++G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 5 0 1 2 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 5 0 1 2 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scf321ppgsc2v.out0000644001335200001440000002052010250460736023770 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n102
  Start Time: Sun Jan  9 18:48:53 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21PPgS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 0 1 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  docc = [ 5 0 1 2 ]
  nbasis = 29

  Molecular formula H2Si

  MPQC options:
    matrixkit     = 
    filename      = basis2_sih2scf321ppgsc2v
    restart_file  = basis2_sih2scf321ppgsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 118238 bytes
  integral cache = 31874802 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     3
      Maximum orthogonalization residual = 1.80389
      Minimum orthogonalization residual = 0.330238
      nuclear repulsion energy =   10.0729498809

                      2796 integrals
      iter     1 energy = -286.3674397399 delta = 6.84097e-01
                      2787 integrals
      iter     2 energy = -286.6597972932 delta = 1.78080e-01
                      2797 integrals
      iter     3 energy = -286.6643664327 delta = 2.27757e-02
                      2795 integrals
      iter     4 energy = -286.6644994187 delta = 4.95268e-03
                      2797 integrals
      iter     5 energy = -286.6645049747 delta = 9.45339e-04
                      2771 integrals
      iter     6 energy = -286.6645050715 delta = 1.07830e-04
                      2797 integrals
      iter     7 energy = -286.6645050354 delta = 6.79645e-06

      HOMO is     5  A1 =  -0.228843
      LUMO is     2  B1 =   0.220710

      total scf energy = -286.6645050354

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):            15     1     5     8
        Maximum orthogonalization residual = 5.8567
        Minimum orthogonalization residual = 0.00328681
        The number of electrons in the projected density = 15.9687

  nuclear repulsion energy =   10.0729498809

                 84884 integrals
  iter     1 energy = -288.3779706873 delta = 2.39278e-01
                 84892 integrals
  iter     2 energy = -288.5595199454 delta = 5.29973e-02
                 84868 integrals
  iter     3 energy = -288.5646169690 delta = 9.20572e-03
                 84894 integrals
  iter     4 energy = -288.5650094825 delta = 3.43532e-03
                 84830 integrals
  iter     5 energy = -288.5650363489 delta = 8.38518e-04
                 84894 integrals
  iter     6 energy = -288.5650385524 delta = 2.32130e-04
                 84832 integrals
  iter     7 energy = -288.5650386891 delta = 6.71171e-05
                 84894 integrals
  iter     8 energy = -288.5650386904 delta = 5.96493e-06
                 84826 integrals
  iter     9 energy = -288.5650386904 delta = 1.14892e-06
                 84894 integrals
  iter    10 energy = -288.5650386904 delta = 2.60990e-07
                 84827 integrals
  iter    11 energy = -288.5650386904 delta = 4.45091e-08

  HOMO is     5  A1 =  -0.335968
  LUMO is     2  B1 =  -0.003489

  total scf energy = -288.5650386904

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Si  -0.0000000000  -0.0000000000  -0.0005637653
       2   H   0.0000000000  -0.0001677606   0.0002818826
       3   H   0.0000000000   0.0001677606   0.0002818826
Value of the MolecularEnergy: -288.5650386904


  Gradient of the MolecularEnergy:
      1   -0.0003677656
      2    0.0008409692

  Function Parameters:
    value_accuracy    = 4.572771e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.572771e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Si
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Si [    0.0000000000     0.0000000000     0.0200000000]
         2     H [    0.0000000000    -1.1000000000    -1.0100000000]
         3     H [    0.0000000000     1.1000000000    -1.0100000000]
      }
    )
    Atomic Masses:
       27.97693    1.00783    1.00783

    Bonds:
      STRE       s1     1.50695    1    2         Si-H
      STRE       s2     1.50695    1    3         Si-H
    Bends:
      BEND       b1    93.76456    2    1    3      H-Si-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 29
    nshell = 12
    nprim  = 19
    name = "3-21++G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Si    0.682161  5.671678  7.620601  0.025560
      2    H   -0.341080  1.341080
      3    H   -0.341080  1.341080

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 8
    docc = [ 5 0 1 2 ]

  The following keywords in "basis2_sih2scf321ppgsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.30 0.29
  NAO:                        0.02 0.02
  calc:                       0.23 0.23
    compute gradient:         0.05 0.05
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.04 0.04
        contribution:         0.03 0.02
          start thread:       0.03 0.02
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.18 0.18
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.04 0.01
      fock:                   0.08 0.10
        accum:                0.00 0.00
        ao_gmat:              0.02 0.06
          start thread:       0.02 0.06
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.02
        sum:                  0.00 0.00
        symm:                 0.06 0.02
      vector:                 0.03 0.03
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.02 0.02
          accum:              0.00 0.00
          ao_gmat:            0.01 0.01
            start thread:     0.01 0.01
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.01 0.01
  input:                      0.05 0.05

  End Time: Sun Jan  9 18:48:53 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scf321ppgsc2v.qci0000644001335200001440000000421110250460736023734 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
5,0,1,2
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
3-21++G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scf6311gc2v.in0000644001335200001440000000302510250460736023132 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Si     [     0.000000000000     0.000000000000     0.020000000000 ]
     H     [     0.000000000000    -1.100000000000    -1.010000000000 ]
     H     [     0.000000000000     1.100000000000    -1.010000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 5 0 1 2 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 5 0 1 2 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scf6311gc2v.out0000644001335200001440000002046010250460736023335 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n102
  Start Time: Sun Jan  9 18:48:53 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 0 1 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  docc = [ 5 0 1 2 ]
  nbasis = 27

  Molecular formula H2Si

  MPQC options:
    matrixkit     = 
    filename      = basis2_sih2scf6311gc2v
    restart_file  = basis2_sih2scf6311gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 62433 bytes
  integral cache = 31931519 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     3
      Maximum orthogonalization residual = 1.80389
      Minimum orthogonalization residual = 0.330238
      nuclear repulsion energy =   10.0729498809

                      2796 integrals
      iter     1 energy = -286.3674397399 delta = 6.84097e-01
                      2787 integrals
      iter     2 energy = -286.6597972932 delta = 1.78080e-01
                      2797 integrals
      iter     3 energy = -286.6643664327 delta = 2.27757e-02
                      2795 integrals
      iter     4 energy = -286.6644994187 delta = 4.95268e-03
                      2797 integrals
      iter     5 energy = -286.6645049747 delta = 9.45339e-04
                      2771 integrals
      iter     6 energy = -286.6645050715 delta = 1.07830e-04
                      2797 integrals
      iter     7 energy = -286.6645050354 delta = 6.79645e-06

      HOMO is     5  A1 =  -0.228843
      LUMO is     2  B1 =   0.220710

      total scf energy = -286.6645050354

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):            14     0     5     8
        Maximum orthogonalization residual = 4.27952
        Minimum orthogonalization residual = 0.0190094
        The number of electrons in the projected density = 15.984

  nuclear repulsion energy =   10.0729498809

                 52466 integrals
  iter     1 energy = -289.6771621615 delta = 1.84181e-01
                 54327 integrals
  iter     2 energy = -289.9879873748 delta = 5.05530e-02
                 52887 integrals
  iter     3 energy = -289.9921292281 delta = 7.75218e-03
                 54911 integrals
  iter     4 energy = -289.9924429740 delta = 3.00338e-03
                 53639 integrals
  iter     5 energy = -289.9924808246 delta = 1.16770e-03
                 53135 integrals
  iter     6 energy = -289.9924851525 delta = 5.45529e-04
                 55006 integrals
  iter     7 energy = -289.9924850894 delta = 6.85728e-05
                 52835 integrals
  iter     8 energy = -289.9924850921 delta = 1.44448e-05
                 55029 integrals
  iter     9 energy = -289.9924850922 delta = 1.35342e-06
                 52552 integrals
  iter    10 energy = -289.9924850922 delta = 1.84247e-07
                 55029 integrals
  iter    11 energy = -289.9924850922 delta = 8.66783e-08

  HOMO is     5  A1 =  -0.332419
  LUMO is     2  B1 =  -0.001272

  total scf energy = -289.9924850922

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Si  -0.0000000000   0.0000000000  -0.0082622098
       2   H   0.0000000000   0.0054898379   0.0041311049
       3   H   0.0000000000  -0.0054898379   0.0041311049
Value of the MolecularEnergy: -289.9924850922


  Gradient of the MolecularEnergy:
      1   -0.0085900144
      2   -0.0048925488

  Function Parameters:
    value_accuracy    = 5.993702e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.993702e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Si
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Si [    0.0000000000     0.0000000000     0.0200000000]
         2     H [    0.0000000000    -1.1000000000    -1.0100000000]
         3     H [    0.0000000000     1.1000000000    -1.0100000000]
      }
    )
    Atomic Masses:
       27.97693    1.00783    1.00783

    Bonds:
      STRE       s1     1.50695    1    2         Si-H
      STRE       s2     1.50695    1    3         Si-H
    Bends:
      BEND       b1    93.76456    2    1    3      H-Si-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 27
    nshell = 17
    nprim  = 32
    name = "6-311G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Si    0.596867  5.667251  7.735882
      2    H   -0.298433  1.298433
      3    H   -0.298433  1.298433

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 8
    docc = [ 5 0 1 2 ]

  The following keywords in "basis2_sih2scf6311gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.42 0.42
  NAO:                        0.02 0.02
  calc:                       0.34 0.34
    compute gradient:         0.09 0.09
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.07 0.07
        contribution:         0.05 0.05
          start thread:       0.05 0.05
          stop thread:        0.00 0.00
        setup:                0.02 0.02
    vector:                   0.25 0.25
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.17 0.17
        accum:                0.00 0.00
        ao_gmat:              0.13 0.12
          start thread:       0.13 0.12
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.03 0.02
        sum:                  0.00 0.00
        symm:                 0.01 0.03
      vector:                 0.03 0.03
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.03 0.02
          accum:              0.00 0.00
          ao_gmat:            0.00 0.01
            start thread:     0.00 0.01
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.01 0.00
          setup:              0.01 0.00
          sum:                0.00 0.00
          symm:               0.01 0.01
  input:                      0.06 0.06

  End Time: Sun Jan  9 18:48:54 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scf6311gc2v.qci0000644001335200001440000000420710250460736023303 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
5,0,1,2
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-311G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clscf.in0000644001335200001440000000142310250460737021425 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scf6311gsc2v.in0000644001335200001440000000302610250460736023316 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Si     [     0.000000000000     0.000000000000     0.020000000000 ]
     H     [     0.000000000000    -1.100000000000    -1.010000000000 ]
     H     [     0.000000000000     1.100000000000    -1.010000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 5 0 1 2 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 5 0 1 2 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scf6311gsc2v.out0000644001335200001440000002051210250460736023516 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n102
  Start Time: Sun Jan  9 18:48:54 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 0 1 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  docc = [ 5 0 1 2 ]
  nbasis = 32

  Molecular formula H2Si

  MPQC options:
    matrixkit     = 
    filename      = basis2_sih2scf6311gsc2v
    restart_file  = basis2_sih2scf6311gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 141835 bytes
  integral cache = 31849717 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     3
      Maximum orthogonalization residual = 1.80389
      Minimum orthogonalization residual = 0.330238
      nuclear repulsion energy =   10.0729498809

                      2796 integrals
      iter     1 energy = -286.3674397399 delta = 6.84097e-01
                      2787 integrals
      iter     2 energy = -286.6597972932 delta = 1.78080e-01
                      2797 integrals
      iter     3 energy = -286.6643664327 delta = 2.27757e-02
                      2795 integrals
      iter     4 energy = -286.6644994187 delta = 4.95268e-03
                      2797 integrals
      iter     5 energy = -286.6645049747 delta = 9.45339e-04
                      2771 integrals
      iter     6 energy = -286.6645050715 delta = 1.07830e-04
                      2797 integrals
      iter     7 energy = -286.6645050354 delta = 6.79645e-06

      HOMO is     5  A1 =  -0.228843
      LUMO is     2  B1 =   0.220710

      total scf energy = -286.6645050354

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):            16     1     6     9
        Maximum orthogonalization residual = 4.2896
        Minimum orthogonalization residual = 0.0189724
        The number of electrons in the projected density = 15.9841

  nuclear repulsion energy =   10.0729498809

                107096 integrals
  iter     1 energy = -289.6765955093 delta = 1.55853e-01
                113357 integrals
  iter     2 energy = -290.0127151566 delta = 4.31140e-02
                111336 integrals
  iter     3 energy = -290.0180519418 delta = 6.76587e-03
                114146 integrals
  iter     4 energy = -290.0183892699 delta = 2.38744e-03
                111530 integrals
  iter     5 energy = -290.0184261014 delta = 9.05354e-04
                110206 integrals
  iter     6 energy = -290.0184306185 delta = 4.31020e-04
                114276 integrals
  iter     7 energy = -290.0184306206 delta = 7.04894e-05
                110105 integrals
  iter     8 energy = -290.0184306238 delta = 1.35779e-05
                114304 integrals
  iter     9 energy = -290.0184306241 delta = 1.26183e-06
                109407 integrals
  iter    10 energy = -290.0184306241 delta = 1.64584e-07
                114304 integrals
  iter    11 energy = -290.0184306241 delta = 6.74163e-08

  HOMO is     5  A1 =  -0.335003
  LUMO is     2  B1 =   0.003817

  total scf energy = -290.0184306241

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Si  -0.0000000000  -0.0000000000  -0.0010505299
       2   H   0.0000000000   0.0002837335   0.0005252650
       3   H   0.0000000000  -0.0002837335   0.0005252650
Value of the MolecularEnergy: -290.0184306241


  Gradient of the MolecularEnergy:
      1   -0.0009254042
      2    0.0002753274

  Function Parameters:
    value_accuracy    = 4.056701e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.056701e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Si
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Si [    0.0000000000     0.0000000000     0.0200000000]
         2     H [    0.0000000000    -1.1000000000    -1.0100000000]
         3     H [    0.0000000000     1.1000000000    -1.0100000000]
      }
    )
    Atomic Masses:
       27.97693    1.00783    1.00783

    Bonds:
      STRE       s1     1.50695    1    2         Si-H
      STRE       s2     1.50695    1    3         Si-H
    Bends:
      BEND       b1    93.76456    2    1    3      H-Si-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 32
    nshell = 18
    nprim  = 33
    name = "6-311G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Si    0.641403  5.661583  7.677765  0.019249
      2    H   -0.320702  1.320702
      3    H   -0.320702  1.320702

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 8
    docc = [ 5 0 1 2 ]

  The following keywords in "basis2_sih2scf6311gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.54 0.54
  NAO:                        0.02 0.03
  calc:                       0.46 0.45
    compute gradient:         0.12 0.11
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.10 0.09
        contribution:         0.07 0.07
          start thread:       0.07 0.07
          stop thread:        0.00 0.00
        setup:                0.03 0.02
    vector:                   0.34 0.34
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.00 0.01
      fock:                   0.28 0.26
        accum:                0.00 0.00
        ao_gmat:              0.20 0.19
          start thread:       0.20 0.19
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.02 0.00
        setup:                0.05 0.02
        sum:                  0.00 0.00
        symm:                 0.01 0.03
      vector:                 0.03 0.03
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.03 0.02
          accum:              0.00 0.00
          ao_gmat:            0.00 0.01
            start thread:     0.00 0.01
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.02 0.00
          sum:                0.00 0.00
          symm:               0.01 0.01
  input:                      0.06 0.06

  End Time: Sun Jan  9 18:48:54 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scf6311gsc2v.qci0000644001335200001440000000421010250460736023460 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
5,0,1,2
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-311G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scf6311gssc2v.in0000644001335200001440000000302710250460736023502 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Si     [     0.000000000000     0.000000000000     0.020000000000 ]
     H     [     0.000000000000    -1.100000000000    -1.010000000000 ]
     H     [     0.000000000000     1.100000000000    -1.010000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 5 0 1 2 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 5 0 1 2 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scf6311gssc2v.out0000644001335200001440000002054310250460736023705 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n109
  Start Time: Sun Jan  9 18:48:23 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311gSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 0 1 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  docc = [ 5 0 1 2 ]
  nbasis = 38

  Molecular formula H2Si

  MPQC options:
    matrixkit     = 
    filename      = basis2_sih2scf6311gssc2v
    restart_file  = basis2_sih2scf6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 149506 bytes
  integral cache = 31838638 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     3
      Maximum orthogonalization residual = 1.80389
      Minimum orthogonalization residual = 0.330238
      nuclear repulsion energy =   10.0729498809

                      2796 integrals
      iter     1 energy = -286.3674397399 delta = 6.84097e-01
                      2787 integrals
      iter     2 energy = -286.6597972932 delta = 1.78080e-01
                      2797 integrals
      iter     3 energy = -286.6643664327 delta = 2.27757e-02
                      2795 integrals
      iter     4 energy = -286.6644994187 delta = 4.95268e-03
                      2797 integrals
      iter     5 energy = -286.6645049747 delta = 9.45339e-04
                      2771 integrals
      iter     6 energy = -286.6645050715 delta = 1.07830e-04
                      2797 integrals
      iter     7 energy = -286.6645050354 delta = 6.79645e-06

      HOMO is     5  A1 =  -0.228843
      LUMO is     2  B1 =   0.220710

      total scf energy = -286.6645050354

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):            18     2     7    11
        Maximum orthogonalization residual = 4.33819
        Minimum orthogonalization residual = 0.018827
        The number of electrons in the projected density = 15.9842

  nuclear repulsion energy =   10.0729498809

                172756 integrals
  iter     1 energy = -289.6746690925 delta = 1.31587e-01
                187203 integrals
  iter     2 energy = -290.0169755284 delta = 3.64480e-02
                182838 integrals
  iter     3 energy = -290.0226293962 delta = 5.76227e-03
                189082 integrals
  iter     4 energy = -290.0229894461 delta = 2.03304e-03
                183274 integrals
  iter     5 energy = -290.0230282276 delta = 7.80090e-04
                180202 integrals
  iter     6 energy = -290.0230328291 delta = 3.68513e-04
                189402 integrals
  iter     7 energy = -290.0230328657 delta = 6.19626e-05
                179816 integrals
  iter     8 energy = -290.0230328691 delta = 1.15242e-05
                189433 integrals
  iter     9 energy = -290.0230328691 delta = 9.97570e-07
                178740 integrals
  iter    10 energy = -290.0230328691 delta = 1.37783e-07
                189433 integrals
  iter    11 energy = -290.0230328691 delta = 5.68742e-08

  HOMO is     5  A1 =  -0.334418
  LUMO is     2  B1 =   0.004178

  total scf energy = -290.0230328691

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Si  -0.0000000000   0.0000000000  -0.0020310441
       2   H   0.0000000000   0.0010473896   0.0010155221
       3   H   0.0000000000  -0.0010473896   0.0010155221
Value of the MolecularEnergy: -290.0230328691


  Gradient of the MolecularEnergy:
      1   -0.0019899759
      2   -0.0005482285

  Function Parameters:
    value_accuracy    = 3.774303e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.774303e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Si
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Si [    0.0000000000     0.0000000000     0.0200000000]
         2     H [    0.0000000000    -1.1000000000    -1.0100000000]
         3     H [    0.0000000000     1.1000000000    -1.0100000000]
      }
    )
    Atomic Masses:
       27.97693    1.00783    1.00783

    Bonds:
      STRE       s1     1.50695    1    2         Si-H
      STRE       s2     1.50695    1    3         Si-H
    Bends:
      BEND       b1    93.76456    2    1    3      H-Si-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 38
    nshell = 20
    nprim  = 35
    name = "6-311G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Si    0.647103  5.660065  7.678707  0.014125
      2    H   -0.323551  1.317700  0.005852
      3    H   -0.323551  1.317700  0.005852

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 8
    docc = [ 5 0 1 2 ]

  The following keywords in "basis2_sih2scf6311gssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.74 0.75
  NAO:                        0.04 0.04
  calc:                       0.65 0.65
    compute gradient:         0.19 0.19
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  0.16 0.17
        contribution:         0.14 0.14
          start thread:       0.14 0.14
          stop thread:        0.00 0.00
        setup:                0.02 0.03
    vector:                   0.46 0.46
      density:                0.01 0.00
      evals:                  0.01 0.01
      extrap:                 0.02 0.01
      fock:                   0.36 0.37
        accum:                0.00 0.00
        ao_gmat:              0.29 0.30
          start thread:       0.29 0.30
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.03 0.03
        sum:                  0.00 0.00
        symm:                 0.03 0.04
      vector:                 0.03 0.03
        density:              0.00 0.00
        evals:                0.01 0.00
        extrap:               0.00 0.00
        fock:                 0.01 0.02
          accum:              0.00 0.00
          ao_gmat:            0.00 0.01
            start thread:     0.00 0.01
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.01
  input:                      0.05 0.06

  End Time: Sun Jan  9 18:48:23 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scf6311gssc2v.qci0000644001335200001440000000421110250460736023644 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
5,0,1,2
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-311G**
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scf631gc2v.in0000644001335200001440000000302410250460736023050 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Si     [     0.000000000000     0.000000000000     0.020000000000 ]
     H     [     0.000000000000    -1.100000000000    -1.010000000000 ]
     H     [     0.000000000000     1.100000000000    -1.010000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 5 0 1 2 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 5 0 1 2 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scf631gc2v.out0000644001335200001440000002032010250460736023247 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n102
  Start Time: Sun Jan  9 18:48:55 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 0 1 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  docc = [ 5 0 1 2 ]
  nbasis = 17

  Molecular formula H2Si

  MPQC options:
    matrixkit     = 
    filename      = basis2_sih2scf631gc2v
    restart_file  = basis2_sih2scf631gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 40188 bytes
  integral cache = 31957364 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     3
      Maximum orthogonalization residual = 1.80389
      Minimum orthogonalization residual = 0.330238
      nuclear repulsion energy =   10.0729498809

                      2796 integrals
      iter     1 energy = -286.3674397399 delta = 6.84097e-01
                      2787 integrals
      iter     2 energy = -286.6597972932 delta = 1.78080e-01
                      2797 integrals
      iter     3 energy = -286.6643664327 delta = 2.27757e-02
                      2795 integrals
      iter     4 energy = -286.6644994187 delta = 4.95268e-03
                      2797 integrals
      iter     5 energy = -286.6645049747 delta = 9.45339e-04
                      2771 integrals
      iter     6 energy = -286.6645050715 delta = 1.07830e-04
                      2797 integrals
      iter     7 energy = -286.6645050354 delta = 6.79645e-06

      HOMO is     5  A1 =  -0.228843
      LUMO is     2  B1 =   0.220710

      total scf energy = -286.6645050354

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):             9     0     3     5
        Maximum orthogonalization residual = 3.32543
        Minimum orthogonalization residual = 0.0463276
        The number of electrons in the projected density = 15.9684

  nuclear repulsion energy =   10.0729498809

                 11269 integrals
  iter     1 energy = -289.8432214801 delta = 4.23976e-01
                 11284 integrals
  iter     2 energy = -289.9656638303 delta = 8.30253e-02
                 11239 integrals
  iter     3 energy = -289.9693267139 delta = 1.30610e-02
                 11286 integrals
  iter     4 energy = -289.9695839109 delta = 4.06375e-03
                 11253 integrals
  iter     5 energy = -289.9695973323 delta = 1.16710e-03
                 11286 integrals
  iter     6 energy = -289.9695972396 delta = 8.52194e-05
                 11237 integrals
  iter     7 energy = -289.9695972451 delta = 1.47289e-05
                 11286 integrals
  iter     8 energy = -289.9695972415 delta = 2.36338e-06
                 11256 integrals
  iter     9 energy = -289.9695972416 delta = 4.99295e-07
                 11286 integrals
  iter    10 energy = -289.9695972415 delta = 3.42529e-08

  HOMO is     5  A1 =  -0.331379
  LUMO is     2  B1 =   0.002448

  total scf energy = -289.9695972415

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Si  -0.0000000000   0.0000000000  -0.0139416411
       2   H   0.0000000000   0.0077799060   0.0069708206
       3   H   0.0000000000  -0.0077799060   0.0069708206
Value of the MolecularEnergy: -289.9695972415


  Gradient of the MolecularEnergy:
      1   -0.0138974243
      2   -0.0050419354

  Function Parameters:
    value_accuracy    = 2.945607e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.945607e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Si
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Si [    0.0000000000     0.0000000000     0.0200000000]
         2     H [    0.0000000000    -1.1000000000    -1.0100000000]
         3     H [    0.0000000000     1.1000000000    -1.0100000000]
      }
    )
    Atomic Masses:
       27.97693    1.00783    1.00783

    Bonds:
      STRE       s1     1.50695    1    2         Si-H
      STRE       s2     1.50695    1    3         Si-H
    Bends:
      BEND       b1    93.76456    2    1    3      H-Si-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 17
    nshell = 8
    nprim  = 24
    name = "6-31G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Si    0.622882  5.671742  7.705375
      2    H   -0.311441  1.311441
      3    H   -0.311441  1.311441

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 8
    docc = [ 5 0 1 2 ]

  The following keywords in "basis2_sih2scf631gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.33 0.33
  NAO:                        0.01 0.01
  calc:                       0.26 0.27
    compute gradient:         0.08 0.09
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.07 0.08
        contribution:         0.02 0.03
          start thread:       0.02 0.03
          stop thread:        0.00 0.00
        setup:                0.05 0.05
    vector:                   0.18 0.18
      density:                0.01 0.00
      evals:                  0.03 0.00
      extrap:                 0.05 0.01
      fock:                   0.03 0.11
        accum:                0.00 0.00
        ao_gmat:              0.03 0.09
          start thread:       0.03 0.09
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01
      vector:                 0.03 0.03
        density:              0.00 0.00
        evals:                0.01 0.00
        extrap:               0.00 0.00
        fock:                 0.01 0.02
          accum:              0.00 0.00
          ao_gmat:            0.00 0.01
            start thread:     0.00 0.01
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.01 0.00
          sum:                0.00 0.00
          symm:               0.00 0.01
  input:                      0.06 0.05

  End Time: Sun Jan  9 18:48:55 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scf631gc2v.qci0000644001335200001440000000420610250460736023221 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
5,0,1,2
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scf631gsc2v.in0000644001335200001440000000302510250460736023234 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Si     [     0.000000000000     0.000000000000     0.020000000000 ]
     H     [     0.000000000000    -1.100000000000    -1.010000000000 ]
     H     [     0.000000000000     1.100000000000    -1.010000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 5 0 1 2 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 5 0 1 2 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scf631gsc2v.out0000644001335200001440000002050610250460736023440 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n102
  Start Time: Sun Jan  9 18:48:55 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 0 1 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  docc = [ 5 0 1 2 ]
  nbasis = 23

  Molecular formula H2Si

  MPQC options:
    matrixkit     = 
    filename      = basis2_sih2scf631gsc2v
    restart_file  = basis2_sih2scf631gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 132965 bytes
  integral cache = 31862619 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     3
      Maximum orthogonalization residual = 1.80389
      Minimum orthogonalization residual = 0.330238
      nuclear repulsion energy =   10.0729498809

                      2796 integrals
      iter     1 energy = -286.3674397399 delta = 6.84097e-01
                      2787 integrals
      iter     2 energy = -286.6597972932 delta = 1.78080e-01
                      2797 integrals
      iter     3 energy = -286.6643664327 delta = 2.27757e-02
                      2795 integrals
      iter     4 energy = -286.6644994187 delta = 4.95268e-03
                      2797 integrals
      iter     5 energy = -286.6645049747 delta = 9.45339e-04
                      2771 integrals
      iter     6 energy = -286.6645050715 delta = 1.07830e-04
                      2797 integrals
      iter     7 energy = -286.6645050354 delta = 6.79645e-06

      HOMO is     5  A1 =  -0.228843
      LUMO is     2  B1 =   0.220710

      total scf energy = -286.6645050354

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):            12     1     4     6
        Maximum orthogonalization residual = 4.39359
        Minimum orthogonalization residual = 0.00980766
        The number of electrons in the projected density = 15.9694

  nuclear repulsion energy =   10.0729498809

                 39014 integrals
  iter     1 energy = -289.8388790711 delta = 3.25259e-01
                 39024 integrals
  iter     2 energy = -289.9946427908 delta = 8.09758e-02
                 38971 integrals
  iter     3 energy = -289.9994215250 delta = 1.00928e-02
                 39024 integrals
  iter     4 energy = -289.9997576929 delta = 3.86829e-03
                 38970 integrals
  iter     5 energy = -289.9997698565 delta = 7.30930e-04
                 39024 integrals
  iter     6 energy = -289.9997702108 delta = 1.56901e-04
                 38971 integrals
  iter     7 energy = -289.9997702264 delta = 3.26530e-05
                 39024 integrals
  iter     8 energy = -289.9997702261 delta = 3.27397e-06
                 38970 integrals
  iter     9 energy = -289.9997702261 delta = 8.28593e-07
                 39024 integrals
  iter    10 energy = -289.9997702261 delta = 1.07789e-07
                 39024 integrals
  iter    11 energy = -289.9997702261 delta = 1.04043e-08

  HOMO is     5  A1 =  -0.333612
  LUMO is     2  B1 =   0.008635

  total scf energy = -289.9997702261

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Si  -0.0000000000  -0.0000000000  -0.0014364691
       2   H   0.0000000000   0.0000250058   0.0007182346
       3   H   0.0000000000  -0.0000250058   0.0007182346
Value of the MolecularEnergy: -289.9997702261


  Gradient of the MolecularEnergy:
      1   -0.0011192358
      2    0.0011627019

  Function Parameters:
    value_accuracy    = 1.076287e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.076287e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Si
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Si [    0.0000000000     0.0000000000     0.0200000000]
         2     H [    0.0000000000    -1.1000000000    -1.0100000000]
         3     H [    0.0000000000     1.1000000000    -1.0100000000]
      }
    )
    Atomic Masses:
       27.97693    1.00783    1.00783

    Bonds:
      STRE       s1     1.50695    1    2         Si-H
      STRE       s2     1.50695    1    3         Si-H
    Bends:
      BEND       b1    93.76456    2    1    3      H-Si-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 23
    nshell = 9
    nprim  = 25
    name = "6-31G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Si    0.656382  5.663821  7.652437  0.027360
      2    H   -0.328191  1.328191
      3    H   -0.328191  1.328191

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 8
    docc = [ 5 0 1 2 ]

  The following keywords in "basis2_sih2scf631gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.40 0.40
  NAO:                        0.01 0.01
  calc:                       0.34 0.33
    compute gradient:         0.11 0.10
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.09 0.09
        contribution:         0.04 0.03
          start thread:       0.04 0.03
          stop thread:        0.00 0.00
        setup:                0.05 0.06
    vector:                   0.23 0.23
      density:                0.02 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   0.14 0.15
        accum:                0.00 0.00
        ao_gmat:              0.12 0.12
          start thread:       0.12 0.12
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.02
      vector:                 0.03 0.03
        density:              0.01 0.00
        evals:                0.01 0.00
        extrap:               0.00 0.00
        fock:                 0.01 0.02
          accum:              0.00 0.00
          ao_gmat:            0.00 0.01
            start thread:     0.00 0.01
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.01 0.00
          sum:                0.00 0.00
          symm:               0.00 0.01
  input:                      0.05 0.06

  End Time: Sun Jan  9 18:48:56 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scf631gsc2v.qci0000644001335200001440000000420710250460736023405 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
5,0,1,2
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scf631gssc2v.in0000644001335200001440000000302610250460736023420 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Si     [     0.000000000000     0.000000000000     0.020000000000 ]
     H     [     0.000000000000    -1.100000000000    -1.010000000000 ]
     H     [     0.000000000000     1.100000000000    -1.010000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 5 0 1 2 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 5 0 1 2 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scf631gssc2v.out0000644001335200001440000002040410250460736023620 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n109
  Start Time: Sun Jan  9 18:48:24 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 0 1 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  docc = [ 5 0 1 2 ]
  nbasis = 29

  Molecular formula H2Si

  MPQC options:
    matrixkit     = 
    filename      = basis2_sih2scf631gssc2v
    restart_file  = basis2_sih2scf631gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 138826 bytes
  integral cache = 31854214 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     3
      Maximum orthogonalization residual = 1.80389
      Minimum orthogonalization residual = 0.330238
      nuclear repulsion energy =   10.0729498809

                      2796 integrals
      iter     1 energy = -286.3674397399 delta = 6.84097e-01
                      2787 integrals
      iter     2 energy = -286.6597972932 delta = 1.78080e-01
                      2797 integrals
      iter     3 energy = -286.6643664327 delta = 2.27757e-02
                      2795 integrals
      iter     4 energy = -286.6644994187 delta = 4.95268e-03
                      2797 integrals
      iter     5 energy = -286.6645049747 delta = 9.45339e-04
                      2771 integrals
      iter     6 energy = -286.6645050715 delta = 1.07830e-04
                      2797 integrals
      iter     7 energy = -286.6645050354 delta = 6.79645e-06

      HOMO is     5  A1 =  -0.228843
      LUMO is     2  B1 =   0.220710

      total scf energy = -286.6645050354

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):            14     2     5     8
        Maximum orthogonalization residual = 4.43583
        Minimum orthogonalization residual = 0.0094556
        The number of electrons in the projected density = 15.9696

  nuclear repulsion energy =   10.0729498809

                 71552 integrals
  iter     1 energy = -289.8365164607 delta = 2.59428e-01
                 72894 integrals
  iter     2 energy = -289.9972573693 delta = 6.48779e-02
                 72118 integrals
  iter     3 energy = -290.0022591368 delta = 7.98860e-03
                 73170 integrals
  iter     4 energy = -290.0026087750 delta = 3.04742e-03
                 72131 integrals
  iter     5 energy = -290.0026214038 delta = 6.02617e-04
                 73278 integrals
  iter     6 energy = -290.0026218132 delta = 1.21665e-04
                 71956 integrals
  iter     7 energy = -290.0026218276 delta = 2.39335e-05
                 73278 integrals
  iter     8 energy = -290.0026218270 delta = 2.60257e-06
                 72121 integrals
  iter     9 energy = -290.0026218270 delta = 6.48024e-07
                 73278 integrals
  iter    10 energy = -290.0026218270 delta = 8.71307e-08

  HOMO is     5  A1 =  -0.333127
  LUMO is     2  B1 =   0.008899

  total scf energy = -290.0026218270

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Si  -0.0000000000   0.0000000000  -0.0019269179
       2   H   0.0000000000   0.0005106910   0.0009634589
       3   H   0.0000000000  -0.0005106910   0.0009634589
Value of the MolecularEnergy: -290.0026218270


  Gradient of the MolecularEnergy:
      1   -0.0016934854
      2    0.0005261188

  Function Parameters:
    value_accuracy    = 7.189763e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.189763e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Si
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Si [    0.0000000000     0.0000000000     0.0200000000]
         2     H [    0.0000000000    -1.1000000000    -1.0100000000]
         3     H [    0.0000000000     1.1000000000    -1.0100000000]
      }
    )
    Atomic Masses:
       27.97693    1.00783    1.00783

    Bonds:
      STRE       s1     1.50695    1    2         Si-H
      STRE       s2     1.50695    1    3         Si-H
    Bends:
      BEND       b1    93.76456    2    1    3      H-Si-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 29
    nshell = 11
    nprim  = 27
    name = "6-31G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Si    0.656245  5.663090  7.655110  0.025554
      2    H   -0.328123  1.326124  0.001999
      3    H   -0.328123  1.326124  0.001999

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 8
    docc = [ 5 0 1 2 ]

  The following keywords in "basis2_sih2scf631gssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.48 0.48
  NAO:                        0.02 0.02
  calc:                       0.41 0.41
    compute gradient:         0.15 0.15
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.13 0.13
        contribution:         0.07 0.07
          start thread:       0.07 0.07
          stop thread:        0.00 0.00
        setup:                0.06 0.06
    vector:                   0.26 0.26
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   0.17 0.18
        accum:                0.00 0.00
        ao_gmat:              0.14 0.14
          start thread:       0.14 0.14
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.02
      vector:                 0.03 0.03
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.01 0.00
        fock:                 0.00 0.02
          accum:              0.00 0.00
          ao_gmat:            0.00 0.01
            start thread:     0.00 0.01
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.01
  input:                      0.05 0.06

  End Time: Sun Jan  9 18:48:24 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scf631gssc2v.qci0000644001335200001440000000421010250460736023562 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
5,0,1,2
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31G**
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scf631ppgc2v.in0000644001335200001440000000302610250460736023412 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Si     [     0.000000000000     0.000000000000     0.020000000000 ]
     H     [     0.000000000000    -1.100000000000    -1.010000000000 ]
     H     [     0.000000000000     1.100000000000    -1.010000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 5 0 1 2 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 5 0 1 2 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scf631ppgc2v.out0000644001335200001440000002046710250460736023623 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n102
  Start Time: Sun Jan  9 18:48:56 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPg.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 0 1 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  docc = [ 5 0 1 2 ]
  nbasis = 23

  Molecular formula H2Si

  MPQC options:
    matrixkit     = 
    filename      = basis2_sih2scf631ppgc2v
    restart_file  = basis2_sih2scf631ppgc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 48810 bytes
  integral cache = 31946774 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     3
      Maximum orthogonalization residual = 1.80389
      Minimum orthogonalization residual = 0.330238
      nuclear repulsion energy =   10.0729498809

                      2796 integrals
      iter     1 energy = -286.3674397399 delta = 6.84097e-01
                      2787 integrals
      iter     2 energy = -286.6597972932 delta = 1.78080e-01
                      2797 integrals
      iter     3 energy = -286.6643664327 delta = 2.27757e-02
                      2795 integrals
      iter     4 energy = -286.6644994187 delta = 4.95268e-03
                      2797 integrals
      iter     5 energy = -286.6645049747 delta = 9.45339e-04
                      2771 integrals
      iter     6 energy = -286.6645050715 delta = 1.07830e-04
                      2797 integrals
      iter     7 energy = -286.6645050354 delta = 6.79645e-06

      HOMO is     5  A1 =  -0.228843
      LUMO is     2  B1 =   0.220710

      total scf energy = -286.6645050354

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):            12     0     4     7
        Maximum orthogonalization residual = 5.21345
        Minimum orthogonalization residual = 0.00276247
        The number of electrons in the projected density = 15.9704

  nuclear repulsion energy =   10.0729498809

                 32117 integrals
  iter     1 energy = -289.8406623036 delta = 3.16314e-01
                 32118 integrals
  iter     2 energy = -289.9667810108 delta = 6.41198e-02
                 32115 integrals
  iter     3 energy = -289.9707025286 delta = 1.25857e-02
                 32118 integrals
  iter     4 energy = -289.9710650853 delta = 4.69462e-03
                 32114 integrals
  iter     5 energy = -289.9710887661 delta = 1.11880e-03
                 32118 integrals
  iter     6 energy = -289.9710897378 delta = 2.12420e-04
                 32113 integrals
  iter     7 energy = -289.9710897571 delta = 3.26503e-05
                 32118 integrals
  iter     8 energy = -289.9710897581 delta = 3.63795e-06
                 32114 integrals
  iter     9 energy = -289.9710897581 delta = 1.52337e-06
                 32118 integrals
  iter    10 energy = -289.9710897581 delta = 8.21126e-08
                 32115 integrals
  iter    11 energy = -289.9710897581 delta = 1.41301e-08

  HOMO is     5  A1 =  -0.333461
  LUMO is     2  B1 =  -0.007407

  total scf energy = -289.9710897581

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Si  -0.0000000000  -0.0000000000  -0.0125398059
       2   H   0.0000000000   0.0073643392   0.0062699029
       3   H   0.0000000000  -0.0073643392   0.0062699029
Value of the MolecularEnergy: -289.9710897581


  Gradient of the MolecularEnergy:
      1   -0.0126476805
      2   -0.0053292951

  Function Parameters:
    value_accuracy    = 4.159790e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.159790e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Si
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Si [    0.0000000000     0.0000000000     0.0200000000]
         2     H [    0.0000000000    -1.1000000000    -1.0100000000]
         3     H [    0.0000000000     1.1000000000    -1.0100000000]
      }
    )
    Atomic Masses:
       27.97693    1.00783    1.00783

    Bonds:
      STRE       s1     1.50695    1    2         Si-H
      STRE       s2     1.50695    1    3         Si-H
    Bends:
      BEND       b1    93.76456    2    1    3      H-Si-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 23
    nshell = 11
    nprim  = 27
    name = "6-31++G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Si    0.644441  5.679728  7.675831
      2    H   -0.322221  1.322221
      3    H   -0.322221  1.322221

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 8
    docc = [ 5 0 1 2 ]

  The following keywords in "basis2_sih2scf631ppgc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.41 0.41
  NAO:                        0.02 0.01
  calc:                       0.34 0.34
    compute gradient:         0.11 0.11
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.10 0.10
        contribution:         0.04 0.05
          start thread:       0.04 0.04
          stop thread:        0.00 0.00
        setup:                0.06 0.05
    vector:                   0.23 0.23
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.01
      fock:                   0.15 0.15
        accum:                0.00 0.00
        ao_gmat:              0.11 0.12
          start thread:       0.11 0.12
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.02
      vector:                 0.03 0.03
        density:              0.00 0.00
        evals:                0.01 0.00
        extrap:               0.00 0.00
        fock:                 0.02 0.02
          accum:              0.00 0.00
          ao_gmat:            0.01 0.01
            start thread:     0.01 0.01
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.01 0.00
          sum:                0.00 0.00
          symm:               0.00 0.01
  input:                      0.05 0.05

  End Time: Sun Jan  9 18:48:57 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scf631ppgc2v.qci0000644001335200001440000000421010250460736023554 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
5,0,1,2
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31++G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scf631ppgsc2v.in0000644001335200001440000000302710250460736023576 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Si     [     0.000000000000     0.000000000000     0.020000000000 ]
     H     [     0.000000000000    -1.100000000000    -1.010000000000 ]
     H     [     0.000000000000     1.100000000000    -1.010000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 5 0 1 2 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 5 0 1 2 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scf631ppgsc2v.out0000644001335200001440000002052110250460736023775 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n109
  Start Time: Sun Jan  9 18:48:25 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPgS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 0 1 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  docc = [ 5 0 1 2 ]
  nbasis = 29

  Molecular formula H2Si

  MPQC options:
    matrixkit     = 
    filename      = basis2_sih2scf631ppgsc2v
    restart_file  = basis2_sih2scf631ppgsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 141926 bytes
  integral cache = 31851114 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     3
      Maximum orthogonalization residual = 1.80389
      Minimum orthogonalization residual = 0.330238
      nuclear repulsion energy =   10.0729498809

                      2796 integrals
      iter     1 energy = -286.3674397399 delta = 6.84097e-01
                      2787 integrals
      iter     2 energy = -286.6597972932 delta = 1.78080e-01
                      2797 integrals
      iter     3 energy = -286.6643664327 delta = 2.27757e-02
                      2795 integrals
      iter     4 energy = -286.6644994187 delta = 4.95268e-03
                      2797 integrals
      iter     5 energy = -286.6645049747 delta = 9.45339e-04
                      2771 integrals
      iter     6 energy = -286.6645050715 delta = 1.07830e-04
                      2797 integrals
      iter     7 energy = -286.6645050354 delta = 6.79645e-06

      HOMO is     5  A1 =  -0.228843
      LUMO is     2  B1 =   0.220710

      total scf energy = -286.6645050354

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):            15     1     5     8
        Maximum orthogonalization residual = 6.08122
        Minimum orthogonalization residual = 0.00272508
        The number of electrons in the projected density = 15.9713

  nuclear repulsion energy =   10.0729498809

                 84887 integrals
  iter     1 energy = -289.8350816985 delta = 2.58554e-01
                 84894 integrals
  iter     2 energy = -289.9954681853 delta = 6.54342e-02
                 84885 integrals
  iter     3 energy = -290.0005376238 delta = 9.90497e-03
                 84894 integrals
  iter     4 energy = -290.0009415520 delta = 3.72598e-03
                 84842 integrals
  iter     5 energy = -290.0009620542 delta = 7.10974e-04
                 84894 integrals
  iter     6 energy = -290.0009635092 delta = 1.78916e-04
                 84842 integrals
  iter     7 energy = -290.0009636074 delta = 5.62687e-05
                 84894 integrals
  iter     8 energy = -290.0009636083 delta = 4.89178e-06
                 84848 integrals
  iter     9 energy = -290.0009636084 delta = 1.21894e-06
                 84894 integrals
  iter    10 energy = -290.0009636084 delta = 2.47968e-07
                 84841 integrals
  iter    11 energy = -290.0009636084 delta = 2.88197e-08

  HOMO is     5  A1 =  -0.335648
  LUMO is     2  B1 =  -0.002331

  total scf energy = -290.0009636084

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Si  -0.0000000000   0.0000000000  -0.0009045956
       2   H   0.0000000000  -0.0000405990   0.0004522978
       3   H   0.0000000000   0.0000405990   0.0004522978
Value of the MolecularEnergy: -290.0009636084


  Gradient of the MolecularEnergy:
      1   -0.0006821360
      2    0.0008542470

  Function Parameters:
    value_accuracy    = 7.396037e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.396037e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Si
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Si [    0.0000000000     0.0000000000     0.0200000000]
         2     H [    0.0000000000    -1.1000000000    -1.0100000000]
         3     H [    0.0000000000     1.1000000000    -1.0100000000]
      }
    )
    Atomic Masses:
       27.97693    1.00783    1.00783

    Bonds:
      STRE       s1     1.50695    1    2         Si-H
      STRE       s2     1.50695    1    3         Si-H
    Bends:
      BEND       b1    93.76456    2    1    3      H-Si-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 29
    nshell = 12
    nprim  = 28
    name = "6-31++G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Si    0.677245  5.672508  7.623659  0.026588
      2    H   -0.338623  1.338623
      3    H   -0.338623  1.338623

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 8
    docc = [ 5 0 1 2 ]

  The following keywords in "basis2_sih2scf631ppgsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.49 0.50
  NAO:                        0.02 0.02
  calc:                       0.42 0.43
    compute gradient:         0.13 0.14
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.01
      two electron gradient:  0.12 0.12
        contribution:         0.06 0.06
          start thread:       0.06 0.06
          stop thread:        0.00 0.00
        setup:                0.06 0.06
    vector:                   0.29 0.29
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   0.21 0.21
        accum:                0.00 0.00
        ao_gmat:              0.16 0.16
          start thread:       0.16 0.16
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.02
      vector:                 0.04 0.03
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.03 0.02
          accum:              0.00 0.00
          ao_gmat:            0.01 0.01
            start thread:     0.01 0.01
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.01 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.01 0.01
  input:                      0.05 0.05

  End Time: Sun Jan  9 18:48:25 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scf631ppgsc2v.qci0000644001335200001440000000421110250460736023740 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
5,0,1,2
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31++G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scf631ppgssc2v.in0000644001335200001440000000303010250460736023753 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Si     [     0.000000000000     0.000000000000     0.020000000000 ]
     H     [     0.000000000000    -1.100000000000    -1.010000000000 ]
     H     [     0.000000000000     1.100000000000    -1.010000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 5 0 1 2 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 5 0 1 2 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scf631ppgssc2v.out0000644001335200001440000002055210250460736024164 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n102
  Start Time: Sun Jan  9 18:48:57 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPgSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 0 1 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  docc = [ 5 0 1 2 ]
  nbasis = 35

  Molecular formula H2Si

  MPQC options:
    matrixkit     = 
    filename      = basis2_sih2scf631ppgssc2v
    restart_file  = basis2_sih2scf631ppgssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 148465 bytes
  integral cache = 31841455 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     3
      Maximum orthogonalization residual = 1.80389
      Minimum orthogonalization residual = 0.330238
      nuclear repulsion energy =   10.0729498809

                      2796 integrals
      iter     1 energy = -286.3674397399 delta = 6.84097e-01
                      2787 integrals
      iter     2 energy = -286.6597972932 delta = 1.78080e-01
                      2797 integrals
      iter     3 energy = -286.6643664327 delta = 2.27757e-02
                      2795 integrals
      iter     4 energy = -286.6644994187 delta = 4.95268e-03
                      2797 integrals
      iter     5 energy = -286.6645049747 delta = 9.45339e-04
                      2771 integrals
      iter     6 energy = -286.6645050715 delta = 1.07830e-04
                      2797 integrals
      iter     7 energy = -286.6645050354 delta = 6.79645e-06

      HOMO is     5  A1 =  -0.228843
      LUMO is     2  B1 =   0.220710

      total scf energy = -286.6645050354

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):            17     2     6    10
        Maximum orthogonalization residual = 6.10119
        Minimum orthogonalization residual = 0.00269849
        The number of electrons in the projected density = 15.9715

  nuclear repulsion energy =   10.0729498809

                143861 integrals
  iter     1 energy = -289.8326450981 delta = 2.15045e-01
                144903 integrals
  iter     2 energy = -289.9980537495 delta = 5.43946e-02
                144615 integrals
  iter     3 energy = -290.0033591965 delta = 8.28911e-03
                145059 integrals
  iter     4 energy = -290.0037794335 delta = 3.15967e-03
                144317 integrals
  iter     5 energy = -290.0038006088 delta = 6.22295e-04
                145167 integrals
  iter     6 energy = -290.0038020573 delta = 1.50106e-04
                144570 integrals
  iter     7 energy = -290.0038021517 delta = 4.54152e-05
                145167 integrals
  iter     8 energy = -290.0038021526 delta = 4.46901e-06
                144563 integrals
  iter     9 energy = -290.0038021527 delta = 1.00274e-06
                145167 integrals
  iter    10 energy = -290.0038021527 delta = 2.20389e-07
                143833 integrals
  iter    11 energy = -290.0038021527 delta = 2.37241e-08

  HOMO is     5  A1 =  -0.335159
  LUMO is     2  B1 =  -0.002193

  total scf energy = -290.0038021527

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Si  -0.0000000000   0.0000000000  -0.0014394136
       2   H   0.0000000000   0.0004832273   0.0007197068
       3   H   0.0000000000  -0.0004832273   0.0007197068
Value of the MolecularEnergy: -290.0038021527


  Gradient of the MolecularEnergy:
      1   -0.0013060020
      2    0.0001726320

  Function Parameters:
    value_accuracy    = 6.262998e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.262998e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Si
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Si [    0.0000000000     0.0000000000     0.0200000000]
         2     H [    0.0000000000    -1.1000000000    -1.0100000000]
         3     H [    0.0000000000     1.1000000000    -1.0100000000]
      }
    )
    Atomic Masses:
       27.97693    1.00783    1.00783

    Bonds:
      STRE       s1     1.50695    1    2         Si-H
      STRE       s2     1.50695    1    3         Si-H
    Bends:
      BEND       b1    93.76456    2    1    3      H-Si-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 35
    nshell = 14
    nprim  = 30
    name = "6-31++G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Si    0.677240  5.671644  7.626438  0.024678
      2    H   -0.338620  1.336481  0.002139
      3    H   -0.338620  1.336481  0.002139

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 8
    docc = [ 5 0 1 2 ]

  The following keywords in "basis2_sih2scf631ppgssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.64 0.63
  NAO:                        0.03 0.02
  calc:                       0.55 0.56
    compute gradient:         0.20 0.20
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  0.18 0.18
        contribution:         0.11 0.11
          start thread:       0.11 0.11
          stop thread:        0.00 0.00
        setup:                0.07 0.07
    vector:                   0.35 0.35
      density:                0.01 0.00
      evals:                  0.02 0.01
      extrap:                 0.02 0.01
      fock:                   0.24 0.27
        accum:                0.00 0.00
        ao_gmat:              0.18 0.21
          start thread:       0.18 0.21
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.02
        sum:                  0.00 0.00
        symm:                 0.03 0.03
      vector:                 0.04 0.03
        density:              0.00 0.00
        evals:                0.01 0.00
        extrap:               0.00 0.00
        fock:                 0.02 0.02
          accum:              0.00 0.00
          ao_gmat:            0.01 0.01
            start thread:     0.01 0.01
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.01 0.00
          sum:                0.00 0.00
          symm:               0.00 0.01
  input:                      0.06 0.05

  End Time: Sun Jan  9 18:48:57 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scf631ppgssc2v.qci0000644001335200001440000000421210250460736024124 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
5,0,1,2
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
6-31++G**
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfaugccpv5zc2v.in0000644001335200001440000000303210250460736024276 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Si     [     0.000000000000     0.000000000000     0.020000000000 ]
     H     [     0.000000000000    -1.100000000000    -1.010000000000 ]
     H     [     0.000000000000     1.100000000000    -1.010000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pV5Z"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 5 0 1 2 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 5 0 1 2 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfaugccpv5zc2v.out0000644001335200001440000002135110250460736024503 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n109
  Start Time: Sun Jan  9 18:48:25 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pv5z.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 0 1 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  docc = [ 5 0 1 2 ]
  nbasis = 291

  Molecular formula H2Si

  MPQC options:
    matrixkit     = 
    filename      = basis2_sih2scfaugccpv5zc2v
    restart_file  = basis2_sih2scfaugccpv5zc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 14926403 bytes
  integral cache = 16393821 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     3
      Maximum orthogonalization residual = 1.80389
      Minimum orthogonalization residual = 0.330238
      nuclear repulsion energy =   10.0729498809

                      2796 integrals
      iter     1 energy = -286.3674397399 delta = 6.84097e-01
                      2787 integrals
      iter     2 energy = -286.6597972932 delta = 1.78080e-01
                      2797 integrals
      iter     3 energy = -286.6643664327 delta = 2.27757e-02
                      2795 integrals
      iter     4 energy = -286.6644994187 delta = 4.95268e-03
                      2797 integrals
      iter     5 energy = -286.6645049747 delta = 9.45339e-04
                      2771 integrals
      iter     6 energy = -286.6645050715 delta = 1.07830e-04
                      2797 integrals
      iter     7 energy = -286.6645050354 delta = 6.79645e-06

      HOMO is     5  A1 =  -0.228843
      LUMO is     2  B1 =   0.220710

      total scf energy = -286.6645050354

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):            98    49    62    82
        Maximum orthogonalization residual = 8.41877
        Minimum orthogonalization residual = 3.69748e-05
        The number of electrons in the projected density = 15.989

  nuclear repulsion energy =   10.0729498809

             468766011 integrals
  iter     1 energy = -289.6454211226 delta = 1.37704e-01
             468764577 integrals
  iter     2 energy = -290.0280271793 delta = 1.33551e-01
             477043778 integrals
  iter     3 energy = -290.0346899220 delta = 2.60040e-03
             471103932 integrals
  iter     4 energy = -290.0352293495 delta = 5.25961e-04
             482922132 integrals
  iter     5 energy = -290.0352575415 delta = 8.04439e-05
             475073918 integrals
  iter     6 energy = -290.0352720227 delta = 6.77174e-05
             486159991 integrals
  iter     7 energy = -290.0352721208 delta = 5.47373e-06
             473757747 integrals
  iter     8 energy = -290.0352721534 delta = 3.11359e-06
             488343548 integrals
  iter     9 energy = -290.0352721540 delta = 3.59886e-07
             473219457 integrals
  iter    10 energy = -290.0352721541 delta = 1.55541e-07
             489392843 integrals
  iter    11 energy = -290.0352721541 delta = 2.78844e-08

  HOMO is     5  A1 =  -0.336219
  LUMO is     2  B1 =  -0.002855

  total scf energy = -290.0352721541

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Si  -0.0000000000   0.0000000000  -0.0006497574
       2   H   0.0000000000   0.0002819461   0.0003248787
       3   H   0.0000000000  -0.0002819461   0.0003248787
Value of the MolecularEnergy: -290.0352721541


  Gradient of the MolecularEnergy:
      1   -0.0006152286
      2   -0.0000603048

  Function Parameters:
    value_accuracy    = 3.373118e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.373118e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Si
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Si [    0.0000000000     0.0000000000     0.0200000000]
         2     H [    0.0000000000    -1.1000000000    -1.0100000000]
         3     H [    0.0000000000     1.1000000000    -1.0100000000]
      }
    )
    Atomic Masses:
       27.97693    1.00783    1.00783

    Bonds:
      STRE       s1     1.50695    1    2         Si-H
      STRE       s2     1.50695    1    3         Si-H
    Bends:
      BEND       b1    93.76456    2    1    3      H-Si-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 291
    nshell = 66
    nprim  = 94
    name = "aug-cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1   Si    0.692619  5.670789  7.615508  0.019346  0.001104  0.000421  0.000213
      2    H   -0.346310  1.333209  0.011351  0.001195  0.000491  0.000064
      3    H   -0.346310  1.333209  0.011351  0.001195  0.000491  0.000064

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 8
    docc = [ 5 0 1 2 ]

  The following keywords in "basis2_sih2scfaugccpv5zc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU    Wall
mpqc:                         2867.20 2867.11
  NAO:                           1.71    1.71
  calc:                       2865.37 2865.27
    compute gradient:          779.25  779.22
      nuc rep:                   0.00    0.00
      one electron gradient:     4.62    4.63
      overlap gradient:          1.00    0.99
      two electron gradient:   773.63  773.60
        contribution:          758.73  758.71
          start thread:        758.71  758.68
          stop thread:           0.00    0.00
        setup:                  14.90   14.89
    vector:                   2086.12 2086.05
      density:                   0.06    0.06
      evals:                     0.33    0.33
      extrap:                    0.22    0.23
      fock:                   2082.59 2082.52
        accum:                   0.00    0.00
        ao_gmat:              2077.77 2077.70
          start thread:       2077.77 2077.70
          stop thread:           0.00    0.00
        init pmax:               0.01    0.01
        local data:              0.29    0.28
        setup:                   1.86    1.87
        sum:                     0.00    0.00
        symm:                    2.23    2.24
      vector:                    0.03    0.03
        density:                 0.00    0.00
        evals:                   0.00    0.00
        extrap:                  0.00    0.00
        fock:                    0.02    0.02
          accum:                 0.00    0.00
          ao_gmat:               0.00    0.01
            start thread:        0.00    0.01
            stop thread:         0.00    0.00
          init pmax:             0.00    0.00
          local data:            0.00    0.00
          setup:                 0.01    0.00
          sum:                   0.00    0.00
          symm:                  0.01    0.01
  input:                         0.12    0.12

  End Time: Sun Jan  9 19:36:13 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfaugccpv5zc2v.qci0000644001335200001440000000421410250460736024447 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
5,0,1,2
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
aug-cc-pV5Z
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfaugccpvdzc2v.in0000644001335200001440000000303210250460736024355 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Si     [     0.000000000000     0.000000000000     0.020000000000 ]
     H     [     0.000000000000    -1.100000000000    -1.010000000000 ]
     H     [     0.000000000000     1.100000000000    -1.010000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 5 0 1 2 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 5 0 1 2 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfaugccpvdzc2v.out0000644001335200001440000002056110250460736024564 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n102
  Start Time: Sun Jan  9 18:48:58 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 0 1 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  docc = [ 5 0 1 2 ]
  nbasis = 45

  Molecular formula H2Si

  MPQC options:
    matrixkit     = 
    filename      = basis2_sih2scfaugccpvdzc2v
    restart_file  = basis2_sih2scfaugccpvdzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 266587 bytes
  integral cache = 31716853 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     3
      Maximum orthogonalization residual = 1.80389
      Minimum orthogonalization residual = 0.330238
      nuclear repulsion energy =   10.0729498809

                      2796 integrals
      iter     1 energy = -286.3674397399 delta = 6.84097e-01
                      2787 integrals
      iter     2 energy = -286.6597972932 delta = 1.78080e-01
                      2797 integrals
      iter     3 energy = -286.6643664327 delta = 2.27757e-02
                      2795 integrals
      iter     4 energy = -286.6644994187 delta = 4.95268e-03
                      2797 integrals
      iter     5 energy = -286.6645049747 delta = 9.45339e-04
                      2771 integrals
      iter     6 energy = -286.6645050715 delta = 1.07830e-04
                      2797 integrals
      iter     7 energy = -286.6645050354 delta = 6.79645e-06

      HOMO is     5  A1 =  -0.228843
      LUMO is     2  B1 =   0.220710

      total scf energy = -286.6645050354

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):            20     4     8    13
        Maximum orthogonalization residual = 5.52227
        Minimum orthogonalization residual = 0.00137417
        The number of electrons in the projected density = 15.9716

  nuclear repulsion energy =   10.0729498809

                353494 integrals
  iter     1 energy = -289.8559505194 delta = 1.49482e-01
                353575 integrals
  iter     2 energy = -290.0134016672 delta = 3.92936e-02
                353575 integrals
  iter     3 energy = -290.0186930542 delta = 9.55794e-03
                353575 integrals
  iter     4 energy = -290.0190682980 delta = 3.68376e-03
                353575 integrals
  iter     5 energy = -290.0191209397 delta = 1.85133e-03
                353575 integrals
  iter     6 energy = -290.0191217525 delta = 1.07855e-04
                353575 integrals
  iter     7 energy = -290.0191218404 delta = 3.84930e-05
                353575 integrals
  iter     8 energy = -290.0191218428 delta = 4.37113e-06
                353575 integrals
  iter     9 energy = -290.0191218429 delta = 7.46538e-07
                353575 integrals
  iter    10 energy = -290.0191218429 delta = 1.31133e-07
                353575 integrals
  iter    11 energy = -290.0191218429 delta = 1.51108e-08

  HOMO is     5  A1 =  -0.335250
  LUMO is     2  B1 =  -0.003242

  total scf energy = -290.0191218429

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Si  -0.0000000000  -0.0000000000  -0.0071541013
       2   H   0.0000000000   0.0038288879   0.0035770507
       3   H   0.0000000000  -0.0038288879   0.0035770507
Value of the MolecularEnergy: -290.0191218429


  Gradient of the MolecularEnergy:
      1   -0.0070656457
      2   -0.0022334316

  Function Parameters:
    value_accuracy    = 2.650420e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.650420e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Si
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Si [    0.0000000000     0.0000000000     0.0200000000]
         2     H [    0.0000000000    -1.1000000000    -1.0100000000]
         3     H [    0.0000000000     1.1000000000    -1.0100000000]
      }
    )
    Atomic Masses:
       27.97693    1.00783    1.00783

    Bonds:
      STRE       s1     1.50695    1    2         Si-H
      STRE       s2     1.50695    1    3         Si-H
    Bends:
      BEND       b1    93.76456    2    1    3      H-Si-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 45
    nshell = 18
    nprim  = 38
    name = "aug-cc-pVDZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Si    0.666228  5.666525  7.646178  0.021069
      2    H   -0.333114  1.327352  0.005762
      3    H   -0.333114  1.327352  0.005762

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 8
    docc = [ 5 0 1 2 ]

  The following keywords in "basis2_sih2scfaugccpvdzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         3.16 3.16
  NAO:                        0.04 0.04
  calc:                       3.06 3.06
    compute gradient:         0.97 0.97
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.04
      overlap gradient:       0.02 0.01
      two electron gradient:  0.92 0.92
        contribution:         0.38 0.38
          start thread:       0.38 0.38
          stop thread:        0.00 0.00
        setup:                0.54 0.54
    vector:                   2.09 2.09
      density:                0.00 0.00
      evals:                  0.02 0.01
      extrap:                 0.01 0.01
      fock:                   1.91 1.92
        accum:                0.00 0.00
        ao_gmat:              1.83 1.84
          start thread:       1.83 1.84
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.01
        setup:                0.03 0.03
        sum:                  0.00 0.00
        symm:                 0.04 0.04
      vector:                 0.04 0.03
        density:              0.01 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.02 0.02
          accum:              0.00 0.00
          ao_gmat:            0.01 0.01
            start thread:     0.01 0.01
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.01 0.00
          sum:                0.00 0.00
          symm:               0.00 0.01
  input:                      0.06 0.06

  End Time: Sun Jan  9 18:49:01 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfaugccpvdzc2v.qci0000644001335200001440000000421410250460736024526 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
5,0,1,2
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
aug-cc-pVDZ
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfaugccpvqzc2v.in0000644001335200001440000000303210250460736024372 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Si     [     0.000000000000     0.000000000000     0.020000000000 ]
     H     [     0.000000000000    -1.100000000000    -1.010000000000 ]
     H     [     0.000000000000     1.100000000000    -1.010000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pVQZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 5 0 1 2 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 5 0 1 2 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfaugccpvqzc2v.out0000644001335200001440000002115510250460736024601 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n102
  Start Time: Sun Jan  9 18:49:01 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvqz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 0 1 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  docc = [ 5 0 1 2 ]
  nbasis = 176

  Molecular formula H2Si

  MPQC options:
    matrixkit     = 
    filename      = basis2_sih2scfaugccpvqzc2v
    restart_file  = basis2_sih2scfaugccpvqzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 4303824 bytes
  integral cache = 27446960 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     3
      Maximum orthogonalization residual = 1.80389
      Minimum orthogonalization residual = 0.330238
      nuclear repulsion energy =   10.0729498809

                      2796 integrals
      iter     1 energy = -286.3674397399 delta = 6.84097e-01
                      2787 integrals
      iter     2 energy = -286.6597972932 delta = 1.78080e-01
                      2797 integrals
      iter     3 energy = -286.6643664327 delta = 2.27757e-02
                      2795 integrals
      iter     4 energy = -286.6644994187 delta = 4.95268e-03
                      2797 integrals
      iter     5 energy = -286.6645049747 delta = 9.45339e-04
                      2771 integrals
      iter     6 energy = -286.6645050715 delta = 1.07830e-04
                      2797 integrals
      iter     7 energy = -286.6645050354 delta = 6.79645e-06

      HOMO is     5  A1 =  -0.228843
      LUMO is     2  B1 =   0.220710

      total scf energy = -286.6645050354

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):            63    27    36    50
        Maximum orthogonalization residual = 7.52372
        Minimum orthogonalization residual = 7.10024e-05
        The number of electrons in the projected density = 15.9837

  nuclear repulsion energy =   10.0729498809

              66634720 integrals
  iter     1 energy = -289.7637799105 delta = 7.26048e-02
              66588332 integrals
  iter     2 energy = -290.0267003986 delta = 6.64868e-02
              67164314 integrals
  iter     3 energy = -290.0334878986 delta = 4.54096e-03
              66709581 integrals
  iter     4 energy = -290.0340022788 delta = 6.67880e-04
              67573315 integrals
  iter     5 energy = -290.0340566585 delta = 1.59501e-04
              66985199 integrals
  iter     6 energy = -290.0340656446 delta = 8.59918e-05
              66498009 integrals
  iter     7 energy = -290.0340659307 delta = 1.63483e-05
              67752045 integrals
  iter     8 energy = -290.0340659507 delta = 4.64797e-06
              66696379 integrals
  iter     9 energy = -290.0340659510 delta = 5.80267e-07
              67782512 integrals
  iter    10 energy = -290.0340659510 delta = 1.13237e-07
              66748961 integrals
  iter    11 energy = -290.0340659510 delta = 1.96590e-08

  HOMO is     5  A1 =  -0.336016
  LUMO is     2  B1 =  -0.002917

  total scf energy = -290.0340659510

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Si  -0.0000000000   0.0000000000  -0.0012840461
       2   H   0.0000000000   0.0006184477   0.0006420230
       3   H   0.0000000000  -0.0006184477   0.0006420230
Value of the MolecularEnergy: -290.0340659510


  Gradient of the MolecularEnergy:
      1   -0.0012404786
      2   -0.0002518876

  Function Parameters:
    value_accuracy    = 4.674497e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.674497e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Si
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Si [    0.0000000000     0.0000000000     0.0200000000]
         2     H [    0.0000000000    -1.1000000000    -1.0100000000]
         3     H [    0.0000000000     1.1000000000    -1.0100000000]
      }
    )
    Atomic Masses:
       27.97693    1.00783    1.00783

    Bonds:
      STRE       s1     1.50695    1    2         Si-H
      STRE       s2     1.50695    1    3         Si-H
    Bends:
      BEND       b1    93.76456    2    1    3      H-Si-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 176
    nshell = 47
    nprim  = 70
    name = "aug-cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1   Si    0.686682  5.670684  7.624592  0.017101  0.000652  0.000289
      2    H   -0.343341  1.329529  0.012051  0.001473  0.000287
      3    H   -0.343341  1.329529  0.012051  0.001473  0.000287

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 8
    docc = [ 5 0 1 2 ]

  The following keywords in "basis2_sih2scfaugccpvqzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         269.64 269.64
  NAO:                          0.46   0.46
  calc:                       269.10 269.10
    compute gradient:          69.13  69.13
      nuc rep:                  0.00   0.00
      one electron gradient:    0.77   0.77
      overlap gradient:         0.22   0.22
      two electron gradient:   68.14  68.14
        contribution:          65.10  65.09
          start thread:        65.09  65.08
          stop thread:          0.00   0.00
        setup:                  3.04   3.04
    vector:                   199.97 199.97
      density:                  0.01   0.02
      evals:                    0.10   0.09
      extrap:                   0.06   0.07
      fock:                   199.13 199.13
        accum:                  0.00   0.00
        ao_gmat:              198.09 198.08
          start thread:       198.08 198.08
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.11   0.10
        setup:                  0.37   0.38
        sum:                    0.00   0.00
        symm:                   0.48   0.49
      vector:                   0.03   0.03
        density:                0.00   0.00
        evals:                  0.00   0.00
        extrap:                 0.00   0.00
        fock:                   0.02   0.02
          accum:                0.00   0.00
          ao_gmat:              0.00   0.01
            start thread:       0.00   0.01
            stop thread:        0.00   0.00
          init pmax:            0.00   0.00
          local data:           0.00   0.00
          setup:                0.01   0.00
          sum:                  0.00   0.00
          symm:                 0.01   0.01
  input:                        0.08   0.08

  End Time: Sun Jan  9 18:53:31 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfaugccpvqzc2v.qci0000644001335200001440000000421410250460736024543 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
5,0,1,2
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
aug-cc-pVQZ
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfaugccpvtzc2v.in0000644001335200001440000000303210250460736024375 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Si     [     0.000000000000     0.000000000000     0.020000000000 ]
     H     [     0.000000000000    -1.100000000000    -1.010000000000 ]
     H     [     0.000000000000     1.100000000000    -1.010000000000 ]
  }
)
% basis set specification
basis: (
  name = "aug-cc-pVTZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 5 0 1 2 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 5 0 1 2 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfaugccpvtzc2v.out0000644001335200001440000002075710250460736024613 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n119
  Start Time: Sun Jan  9 18:49:12 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvtz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 0 1 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  docc = [ 5 0 1 2 ]
  nbasis = 96

  Molecular formula H2Si

  MPQC options:
    matrixkit     = 
    filename      = basis2_sih2scfaugccpvtzc2v
    restart_file  = basis2_sih2scfaugccpvtzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 1099232 bytes
  integral cache = 30826272 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     3
      Maximum orthogonalization residual = 1.80389
      Minimum orthogonalization residual = 0.330238
      nuclear repulsion energy =   10.0729498809

                      2796 integrals
      iter     1 energy = -286.3674397399 delta = 6.84097e-01
                      2787 integrals
      iter     2 energy = -286.6597972932 delta = 1.78080e-01
                      2797 integrals
      iter     3 energy = -286.6643664327 delta = 2.27757e-02
                      2795 integrals
      iter     4 energy = -286.6644994187 delta = 4.95268e-03
                      2797 integrals
      iter     5 energy = -286.6645049747 delta = 9.45339e-04
                      2771 integrals
      iter     6 energy = -286.6645050715 delta = 1.07830e-04
                      2797 integrals
      iter     7 energy = -286.6645050354 delta = 6.79645e-06

      HOMO is     5  A1 =  -0.228843
      LUMO is     2  B1 =   0.220710

      total scf energy = -286.6645050354

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):            37    12    19    28
        Maximum orthogonalization residual = 6.52889
        Minimum orthogonalization residual = 0.000323163
        The number of electrons in the projected density = 15.9772

  nuclear repulsion energy =   10.0729498809

               6322367 integrals
  iter     1 energy = -289.8158060367 delta = 6.93634e-02
               6362092 integrals
  iter     2 energy = -290.0230402061 delta = 1.83301e-02
               6357454 integrals
  iter     3 energy = -290.0300135699 delta = 3.65574e-03
               6345677 integrals
  iter     4 energy = -290.0305939072 delta = 1.85358e-03
               6364860 integrals
  iter     5 energy = -290.0306773747 delta = 1.04839e-03
               6350600 integrals
  iter     6 energy = -290.0306827642 delta = 3.05972e-04
               6365347 integrals
  iter     7 energy = -290.0306828320 delta = 9.96325e-06
               6360512 integrals
  iter     8 energy = -290.0306828418 delta = 4.97407e-06
               6365347 integrals
  iter     9 energy = -290.0306828423 delta = 9.27689e-07
               6357925 integrals
  iter    10 energy = -290.0306828423 delta = 1.93166e-07
               6365347 integrals
  iter    11 energy = -290.0306828423 delta = 3.09191e-08

  HOMO is     5  A1 =  -0.335896
  LUMO is     2  B1 =  -0.002747

  total scf energy = -290.0306828423

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Si  -0.0000000000   0.0000000000  -0.0028783812
       2   H   0.0000000000   0.0014468514   0.0014391906
       3   H   0.0000000000  -0.0014468514   0.0014391906
Value of the MolecularEnergy: -290.0306828423


  Gradient of the MolecularEnergy:
      1   -0.0028050805
      2   -0.0006957124

  Function Parameters:
    value_accuracy    = 1.366813e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.366813e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Si
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Si [    0.0000000000     0.0000000000     0.0200000000]
         2     H [    0.0000000000    -1.1000000000    -1.0100000000]
         3     H [    0.0000000000     1.1000000000    -1.0100000000]
      }
    )
    Atomic Masses:
       27.97693    1.00783    1.00783

    Bonds:
      STRE       s1     1.50695    1    2         Si-H
      STRE       s2     1.50695    1    3         Si-H
    Bends:
      BEND       b1    93.76456    2    1    3      H-Si-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 96
    nshell = 31
    nprim  = 53
    name = "aug-cc-pVTZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1   Si    0.682503  5.669649  7.631241  0.015943  0.000664
      2    H   -0.341251  1.330241  0.010465  0.000546
      3    H   -0.341251  1.330241  0.010465  0.000546

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 8
    docc = [ 5 0 1 2 ]

  The following keywords in "basis2_sih2scfaugccpvtzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         22.38 22.38
  NAO:                         0.13  0.13
  calc:                       22.18 22.17
    compute gradient:          6.23  6.23
      nuc rep:                 0.00  0.00
      one electron gradient:   0.14  0.14
      overlap gradient:        0.06  0.06
      two electron gradient:   6.03  6.03
        contribution:          4.96  4.97
          start thread:        4.96  4.96
          stop thread:         0.00  0.00
        setup:                 1.07  1.07
    vector:                   15.94 15.94
      density:                 0.01  0.01
      evals:                   0.00  0.02
      extrap:                  0.02  0.03
      fock:                   15.59 15.60
        accum:                 0.00  0.00
        ao_gmat:              15.32 15.32
          start thread:       15.32 15.32
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.04  0.03
        setup:                 0.09  0.10
        sum:                   0.00  0.00
        symm:                  0.13  0.13
      vector:                  0.03  0.03
        density:               0.00  0.00
        evals:                 0.00  0.00
        extrap:                0.01  0.00
        fock:                  0.01  0.02
          accum:               0.00  0.00
          ao_gmat:             0.00  0.01
            start thread:      0.00  0.01
            stop thread:       0.00  0.00
          init pmax:           0.00  0.00
          local data:          0.00  0.00
          setup:               0.01  0.00
          sum:                 0.00  0.00
          symm:                0.00  0.01
  input:                       0.07  0.07

  End Time: Sun Jan  9 18:49:34 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfaugccpvtzc2v.qci0000644001335200001440000000421410250460736024546 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
5,0,1,2
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
aug-cc-pVTZ
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfccpv5zc2v.in0000644001335200001440000000302610250460736023604 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Si     [     0.000000000000     0.000000000000     0.020000000000 ]
     H     [     0.000000000000    -1.100000000000    -1.010000000000 ]
     H     [     0.000000000000     1.100000000000    -1.010000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pV5Z"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 5 0 1 2 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 5 0 1 2 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfccpv5zc2v.out0000644001335200001440000002120410250460736024003 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n99
  Start Time: Sun Jan  9 18:49:20 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pv5z.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 0 1 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  docc = [ 5 0 1 2 ]
  nbasis = 205

  Molecular formula H2Si

  MPQC options:
    matrixkit     = 
    filename      = basis2_sih2scfccpv5zc2v
    restart_file  = basis2_sih2scfccpv5zc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 14771227 bytes
  integral cache = 16890933 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     3
      Maximum orthogonalization residual = 1.80389
      Minimum orthogonalization residual = 0.330238
      nuclear repulsion energy =   10.0729498809

                      2796 integrals
      iter     1 energy = -286.3674397399 delta = 6.84097e-01
                      2787 integrals
      iter     2 energy = -286.6597972932 delta = 1.78080e-01
                      2797 integrals
      iter     3 energy = -286.6643664327 delta = 2.27757e-02
                      2795 integrals
      iter     4 energy = -286.6644994187 delta = 4.95268e-03
                      2797 integrals
      iter     5 energy = -286.6645049747 delta = 9.45339e-04
                      2771 integrals
      iter     6 energy = -286.6645050715 delta = 1.07830e-04
                      2797 integrals
      iter     7 energy = -286.6645050354 delta = 6.79645e-06

      HOMO is     5  A1 =  -0.228843
      LUMO is     2  B1 =   0.220710

      total scf energy = -286.6645050354

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):            71    33    43    58
        Maximum orthogonalization residual = 6.61052
        Minimum orthogonalization residual = 8.70759e-05
        The number of electrons in the projected density = 15.9887

  nuclear repulsion energy =   10.0729498809

             111461662 integrals
  iter     1 energy = -289.6565928648 delta = 1.71120e-01
             111673323 integrals
  iter     2 energy = -290.0280353623 delta = 1.65276e-01
             115758526 integrals
  iter     3 energy = -290.0346565982 delta = 3.66433e-03
             112830057 integrals
  iter     4 energy = -290.0351889529 delta = 7.33154e-04
             118842403 integrals
  iter     5 energy = -290.0352166071 delta = 1.08322e-04
             114866658 integrals
  iter     6 energy = -290.0352302263 delta = 9.62316e-05
             120583586 integrals
  iter     7 energy = -290.0352303099 delta = 8.64218e-06
             114758176 integrals
  iter     8 energy = -290.0352303362 delta = 5.25727e-06
             121877880 integrals
  iter     9 energy = -290.0352303366 delta = 5.90208e-07
             114358116 integrals
  iter    10 energy = -290.0352303367 delta = 1.95777e-07
             122665021 integrals
  iter    11 energy = -290.0352303367 delta = 4.03579e-08

  HOMO is     5  A1 =  -0.336152
  LUMO is     2  B1 =   0.002020

  total scf energy = -290.0352303367

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Si  -0.0000000000   0.0000000000  -0.0006982334
       2   H   0.0000000000   0.0002894087   0.0003491167
       3   H   0.0000000000  -0.0002894087   0.0003491167
Value of the MolecularEnergy: -290.0352303367


  Gradient of the MolecularEnergy:
      1   -0.0006556639
      2   -0.0000354045

  Function Parameters:
    value_accuracy    = 7.676165e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.676165e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Si
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Si [    0.0000000000     0.0000000000     0.0200000000]
         2     H [    0.0000000000    -1.1000000000    -1.0100000000]
         3     H [    0.0000000000     1.1000000000    -1.0100000000]
      }
    )
    Atomic Masses:
       27.97693    1.00783    1.00783

    Bonds:
      STRE       s1     1.50695    1    2         Si-H
      STRE       s2     1.50695    1    3         Si-H
    Bends:
      BEND       b1    93.76456    2    1    3      H-Si-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 205
    nshell = 50
    nprim  = 78
    name = "cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1   Si    0.689362  5.670767  7.619342  0.018975  0.001168  0.000099  0.000287
      2    H   -0.344681  1.332923  0.010457  0.000933  0.000361  0.000007
      3    H   -0.344681  1.332923  0.010457  0.000933  0.000361  0.000007

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 8
    docc = [ 5 0 1 2 ]

  The following keywords in "basis2_sih2scfccpv5zc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         646.52 646.53
  NAO:                          0.73   0.73
  calc:                       645.68 645.70
    compute gradient:         174.16 174.17
      nuc rep:                  0.00   0.00
      one electron gradient:    1.74   1.73
      overlap gradient:         0.44   0.44
      two electron gradient:  171.98 171.99
        contribution:         164.86 164.86
          start thread:       164.84 164.85
          stop thread:          0.00   0.00
        setup:                  7.12   7.13
    vector:                   471.52 471.53
      density:                  0.04   0.03
      evals:                    0.13   0.13
      extrap:                   0.09   0.10
      fock:                   469.71 469.74
        accum:                  0.00   0.00
        ao_gmat:              467.27 467.28
          start thread:       467.27 467.28
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.15   0.14
        setup:                  0.97   0.98
        sum:                    0.00   0.00
        symm:                   1.11   1.12
      vector:                   0.03   0.03
        density:                0.00   0.00
        evals:                  0.01   0.00
        extrap:                 0.01   0.00
        fock:                   0.00   0.02
          accum:                0.00   0.00
          ao_gmat:              0.00   0.01
            start thread:       0.00   0.01
            stop thread:        0.00   0.00
          init pmax:            0.00   0.00
          local data:           0.00   0.00
          setup:                0.00   0.00
          sum:                  0.00   0.00
          symm:                 0.00   0.01
  input:                        0.11   0.11

  End Time: Sun Jan  9 19:00:07 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfccpv5zc2v.qci0000644001335200001440000000421010250460736023746 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
5,0,1,2
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
cc-pV5Z
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfccpvdzc2v.in0000644001335200001440000000302610250460736023663 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Si     [     0.000000000000     0.000000000000     0.020000000000 ]
     H     [     0.000000000000    -1.100000000000    -1.010000000000 ]
     H     [     0.000000000000     1.100000000000    -1.010000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 5 0 1 2 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 5 0 1 2 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfccpvdzc2v.out0000644001335200001440000002040310250460736024062 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:51:23 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 0 1 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  docc = [ 5 0 1 2 ]
  nbasis = 28

  Molecular formula H2Si

  MPQC options:
    matrixkit     = 
    filename      = basis2_sih2scfccpvdzc2v
    restart_file  = basis2_sih2scfccpvdzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 239378 bytes
  integral cache = 31754126 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     3
      Maximum orthogonalization residual = 1.80389
      Minimum orthogonalization residual = 0.330238
      nuclear repulsion energy =   10.0729498809

                      2796 integrals
      iter     1 energy = -286.3674397399 delta = 6.84097e-01
                      2787 integrals
      iter     2 energy = -286.6597972932 delta = 1.78080e-01
                      2797 integrals
      iter     3 energy = -286.6643664327 delta = 2.27757e-02
                      2795 integrals
      iter     4 energy = -286.6644994187 delta = 4.95268e-03
                      2797 integrals
      iter     5 energy = -286.6645049747 delta = 9.45339e-04
                      2771 integrals
      iter     6 energy = -286.6645050715 delta = 1.07830e-04
                      2797 integrals
      iter     7 energy = -286.6645050354 delta = 6.79645e-06

      HOMO is     5  A1 =  -0.228843
      LUMO is     2  B1 =   0.220710

      total scf energy = -286.6645050354

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):            13     2     5     8
        Maximum orthogonalization residual = 3.43982
        Minimum orthogonalization residual = 0.0216061
        The number of electrons in the projected density = 15.9685

  nuclear repulsion energy =   10.0729498809

                 62416 integrals
  iter     1 energy = -289.8605682061 delta = 2.38559e-01
                 63487 integrals
  iter     2 energy = -290.0131651760 delta = 4.75038e-02
                 63487 integrals
  iter     3 energy = -290.0180384305 delta = 7.68715e-03
                 63568 integrals
  iter     4 energy = -290.0183093341 delta = 2.44461e-03
                 63487 integrals
  iter     5 energy = -290.0183200117 delta = 6.01603e-04
                 63568 integrals
  iter     6 energy = -290.0183202460 delta = 9.03788e-05
                 63451 integrals
  iter     7 energy = -290.0183202515 delta = 9.97411e-06
                 63568 integrals
  iter     8 energy = -290.0183202520 delta = 3.75669e-06
                 63487 integrals
  iter     9 energy = -290.0183202520 delta = 7.69848e-07
                 63568 integrals
  iter    10 energy = -290.0183202520 delta = 8.44519e-08

  HOMO is     5  A1 =  -0.334008
  LUMO is     2  B1 =   0.010812

  total scf energy = -290.0183202520

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Si  -0.0000000000   0.0000000000  -0.0074375184
       2   H   0.0000000000   0.0037308152   0.0037187592
       3   H   0.0000000000  -0.0037308152   0.0037187592
Value of the MolecularEnergy: -290.0183202520


  Gradient of the MolecularEnergy:
      1   -0.0072449990
      2   -0.0017809047

  Function Parameters:
    value_accuracy    = 7.549744e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.549744e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Si
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Si [    0.0000000000     0.0000000000     0.0200000000]
         2     H [    0.0000000000    -1.1000000000    -1.0100000000]
         3     H [    0.0000000000     1.1000000000    -1.0100000000]
      }
    )
    Atomic Masses:
       27.97693    1.00783    1.00783

    Bonds:
      STRE       s1     1.50695    1    2         Si-H
      STRE       s2     1.50695    1    3         Si-H
    Bends:
      BEND       b1    93.76456    2    1    3      H-Si-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 28
    nshell = 11
    nprim  = 31
    name = "cc-pVDZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Si    0.636544  5.655264  7.685795  0.022397
      2    H   -0.318272  1.313862  0.004410
      3    H   -0.318272  1.313862  0.004410

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 8
    docc = [ 5 0 1 2 ]

  The following keywords in "basis2_sih2scfccpvdzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         2.10 2.10
  NAO:                        0.02 0.02
  calc:                       2.02 2.02
    compute gradient:         0.60 0.60
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  0.57 0.57
        contribution:         0.13 0.13
          start thread:       0.13 0.13
          stop thread:        0.00 0.00
        setup:                0.44 0.44
    vector:                   1.42 1.42
      density:                0.01 0.00
      evals:                  0.01 0.01
      extrap:                 0.02 0.01
      fock:                   1.24 1.27
        accum:                0.00 0.00
        ao_gmat:              1.20 1.23
          start thread:       1.20 1.23
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.02
        sum:                  0.00 0.00
        symm:                 0.03 0.02
      vector:                 0.03 0.03
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.02 0.02
          accum:              0.00 0.00
          ao_gmat:            0.01 0.01
            start thread:     0.01 0.01
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.01 0.01
  input:                      0.06 0.06

  End Time: Sun Jan  9 18:51:25 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfccpvdzc2v.qci0000644001335200001440000000421010250460736024025 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
5,0,1,2
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
cc-pVDZ
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfccpvqzc2v.in0000644001335200001440000000302610250460736023700 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Si     [     0.000000000000     0.000000000000     0.020000000000 ]
     H     [     0.000000000000    -1.100000000000    -1.010000000000 ]
     H     [     0.000000000000     1.100000000000    -1.010000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVQZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 5 0 1 2 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 5 0 1 2 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfccpvqzc2v.out0000644001335200001440000002100710250460736024100 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:51:25 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvqz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 0 1 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  docc = [ 5 0 1 2 ]
  nbasis = 119

  Molecular formula H2Si

  MPQC options:
    matrixkit     = 
    filename      = basis2_sih2scfccpvqzc2v
    restart_file  = basis2_sih2scfccpvqzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 4210731 bytes
  integral cache = 27675029 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     3
      Maximum orthogonalization residual = 1.80389
      Minimum orthogonalization residual = 0.330238
      nuclear repulsion energy =   10.0729498809

                      2796 integrals
      iter     1 energy = -286.3674397399 delta = 6.84097e-01
                      2787 integrals
      iter     2 energy = -286.6597972932 delta = 1.78080e-01
                      2797 integrals
      iter     3 energy = -286.6643664327 delta = 2.27757e-02
                      2795 integrals
      iter     4 energy = -286.6644994187 delta = 4.95268e-03
                      2797 integrals
      iter     5 energy = -286.6645049747 delta = 9.45339e-04
                      2771 integrals
      iter     6 energy = -286.6645050715 delta = 1.07830e-04
                      2797 integrals
      iter     7 energy = -286.6645050354 delta = 6.79645e-06

      HOMO is     5  A1 =  -0.228843
      LUMO is     2  B1 =   0.220710

      total scf energy = -286.6645050354

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):            44    17    24    34
        Maximum orthogonalization residual = 5.63167
        Minimum orthogonalization residual = 0.000175336
        The number of electrons in the projected density = 15.9833

  nuclear repulsion energy =   10.0729498809

              14037086 integrals
  iter     1 energy = -289.7691679516 delta = 8.46032e-02
              14171249 integrals
  iter     2 energy = -290.0266605647 delta = 7.68093e-02
              14376997 integrals
  iter     3 energy = -290.0334263566 delta = 5.55342e-03
              14095201 integrals
  iter     4 energy = -290.0339300815 delta = 1.06431e-03
              14586299 integrals
  iter     5 energy = -290.0339786970 delta = 2.56264e-04
              14242340 integrals
  iter     6 energy = -290.0339869071 delta = 1.32028e-04
              14668105 integrals
  iter     7 energy = -290.0339871408 delta = 2.18606e-05
              14110680 integrals
  iter     8 energy = -290.0339871499 delta = 5.23396e-06
              14707722 integrals
  iter     9 energy = -290.0339871501 delta = 7.75288e-07
              14103033 integrals
  iter    10 energy = -290.0339871501 delta = 8.45506e-08
              14720952 integrals
  iter    11 energy = -290.0339871501 delta = 1.73993e-08

  HOMO is     5  A1 =  -0.335907
  LUMO is     2  B1 =   0.002747

  total scf energy = -290.0339871501

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Si  -0.0000000000   0.0000000000  -0.0013506169
       2   H   0.0000000000   0.0006300017   0.0006753084
       3   H   0.0000000000  -0.0006300017   0.0006753084
Value of the MolecularEnergy: -290.0339871501


  Gradient of the MolecularEnergy:
      1   -0.0012965331
      2   -0.0002205213

  Function Parameters:
    value_accuracy    = 5.181495e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.181495e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Si
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Si [    0.0000000000     0.0000000000     0.0200000000]
         2     H [    0.0000000000    -1.1000000000    -1.0100000000]
         3     H [    0.0000000000     1.1000000000    -1.0100000000]
      }
    )
    Atomic Masses:
       27.97693    1.00783    1.00783

    Bonds:
      STRE       s1     1.50695    1    2         Si-H
      STRE       s2     1.50695    1    3         Si-H
    Bends:
      BEND       b1    93.76456    2    1    3      H-Si-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 119
    nshell = 34
    nprim  = 57
    name = "cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1   Si    0.673336  5.669286  7.640766  0.015876  0.000592  0.000145
      2    H   -0.336668  1.324403  0.010956  0.001257  0.000053
      3    H   -0.336668  1.324403  0.010956  0.001257  0.000053

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 8
    docc = [ 5 0 1 2 ]

  The following keywords in "basis2_sih2scfccpvqzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         63.30 63.30
  NAO:                         0.20  0.20
  calc:                       63.02 63.02
    compute gradient:         16.96 16.96
      nuc rep:                 0.00  0.00
      one electron gradient:   0.31  0.31
      overlap gradient:        0.10  0.10
      two electron gradient:  16.55 16.55
        contribution:         14.72 14.72
          start thread:       14.71 14.71
          stop thread:         0.00  0.00
        setup:                 1.83  1.84
    vector:                   46.06 46.05
      density:                 0.00  0.01
      evals:                   0.04  0.04
      extrap:                  0.03  0.03
      fock:                   45.55 45.54
        accum:                 0.00  0.00
        ao_gmat:              45.00 45.00
          start thread:       44.99 44.99
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.05  0.05
        setup:                 0.21  0.20
        sum:                   0.00  0.00
        symm:                  0.25  0.25
      vector:                  0.04  0.03
        density:               0.00  0.00
        evals:                 0.00  0.00
        extrap:                0.00  0.00
        fock:                  0.03  0.02
          accum:               0.00  0.00
          ao_gmat:             0.01  0.01
            start thread:      0.01  0.01
            stop thread:       0.00  0.00
          init pmax:           0.00  0.00
          local data:          0.00  0.00
          setup:               0.01  0.00
          sum:                 0.00  0.00
          symm:                0.01  0.01
  input:                       0.08  0.08

  End Time: Sun Jan  9 18:52:28 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfccpvqzc2v.qci0000644001335200001440000000421010250460736024042 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
5,0,1,2
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
cc-pVQZ
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfccpvtzc2v.in0000644001335200001440000000302610250460736023703 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Si     [     0.000000000000     0.000000000000     0.020000000000 ]
     H     [     0.000000000000    -1.100000000000    -1.010000000000 ]
     H     [     0.000000000000     1.100000000000    -1.010000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVTZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 5 0 1 2 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 5 0 1 2 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfccpvtzc2v.out0000644001335200001440000002061010250460736024102 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n117
  Start Time: Sun Jan  9 18:51:30 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvtz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 0 1 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  docc = [ 5 0 1 2 ]
  nbasis = 62

  Molecular formula H2Si

  MPQC options:
    matrixkit     = 
    filename      = basis2_sih2scfccpvtzc2v
    restart_file  = basis2_sih2scfccpvtzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 1045127 bytes
  integral cache = 30923625 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     3
      Maximum orthogonalization residual = 1.80389
      Minimum orthogonalization residual = 0.330238
      nuclear repulsion energy =   10.0729498809

                      2796 integrals
      iter     1 energy = -286.3674397399 delta = 6.84097e-01
                      2787 integrals
      iter     2 energy = -286.6597972932 delta = 1.78080e-01
                      2797 integrals
      iter     3 energy = -286.6643664327 delta = 2.27757e-02
                      2795 integrals
      iter     4 energy = -286.6644994187 delta = 4.95268e-03
                      2797 integrals
      iter     5 energy = -286.6645049747 delta = 9.45339e-04
                      2771 integrals
      iter     6 energy = -286.6645050715 delta = 1.07830e-04
                      2797 integrals
      iter     7 energy = -286.6645050354 delta = 6.79645e-06

      HOMO is     5  A1 =  -0.228843
      LUMO is     2  B1 =   0.220710

      total scf energy = -286.6645050354

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):            25     7    12    18
        Maximum orthogonalization residual = 4.50118
        Minimum orthogonalization residual = 0.00408094
        The number of electrons in the projected density = 15.976

  nuclear repulsion energy =   10.0729498809

               1132226 integrals
  iter     1 energy = -289.8156707272 delta = 1.06357e-01
               1186627 integrals
  iter     2 energy = -290.0229105634 delta = 2.42032e-02
               1178118 integrals
  iter     3 energy = -290.0297782534 delta = 3.88520e-03
               1191532 integrals
  iter     4 energy = -290.0303115307 delta = 1.20217e-03
               1178922 integrals
  iter     5 energy = -290.0303655756 delta = 4.94152e-04
               1193049 integrals
  iter     6 energy = -290.0303676956 delta = 1.10270e-04
               1172714 integrals
  iter     7 energy = -290.0303677574 delta = 1.87456e-05
               1193311 integrals
  iter     8 energy = -290.0303677588 delta = 2.38568e-06
               1176464 integrals
  iter     9 energy = -290.0303677589 delta = 4.59368e-07
               1193311 integrals
  iter    10 energy = -290.0303677589 delta = 1.77160e-07
               1170322 integrals
  iter    11 energy = -290.0303677589 delta = 3.33240e-08

  HOMO is     5  A1 =  -0.335526
  LUMO is     2  B1 =   0.008281

  total scf energy = -290.0303677589

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Si  -0.0000000000  -0.0000000000  -0.0030880938
       2   H   0.0000000000   0.0014075671   0.0015440469
       3   H   0.0000000000  -0.0014075671   0.0015440469
Value of the MolecularEnergy: -290.0303677589


  Gradient of the MolecularEnergy:
      1   -0.0029511929
      2   -0.0004329653

  Function Parameters:
    value_accuracy    = 3.152362e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.152362e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Si
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Si [    0.0000000000     0.0000000000     0.0200000000]
         2     H [    0.0000000000    -1.1000000000    -1.0100000000]
         3     H [    0.0000000000     1.1000000000    -1.0100000000]
      }
    )
    Atomic Masses:
       27.97693    1.00783    1.00783

    Bonds:
      STRE       s1     1.50695    1    2         Si-H
      STRE       s2     1.50695    1    3         Si-H
    Bends:
      BEND       b1    93.76456    2    1    3      H-Si-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 62
    nshell = 21
    nprim  = 43
    name = "cc-pVTZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1   Si    0.662336  5.665244  7.657459  0.014535  0.000426
      2    H   -0.331168  1.320665  0.009756  0.000748
      3    H   -0.331168  1.320665  0.009756  0.000748

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 8
    docc = [ 5 0 1 2 ]

  The following keywords in "basis2_sih2scfccpvtzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         6.05 6.06
  NAO:                        0.05 0.06
  calc:                       5.93 5.93
    compute gradient:         2.15 2.15
      nuc rep:                0.00 0.00
      one electron gradient:  0.07 0.07
      overlap gradient:       0.03 0.03
      two electron gradient:  2.05 2.06
        contribution:         1.18 1.19
          start thread:       1.18 1.18
          stop thread:        0.00 0.00
        setup:                0.87 0.87
    vector:                   3.78 3.78
      density:                0.00 0.00
      evals:                  0.02 0.01
      extrap:                 0.00 0.01
      fock:                   3.52 3.51
        accum:                0.00 0.00
        ao_gmat:              3.37 3.37
          start thread:       3.36 3.37
          stop thread:        0.01 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.01
        setup:                0.07 0.05
        sum:                  0.00 0.00
        symm:                 0.06 0.06
      vector:                 0.03 0.03
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.03 0.02
          accum:              0.00 0.00
          ao_gmat:            0.01 0.01
            start thread:     0.01 0.01
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.01 0.00
          sum:                0.00 0.00
          symm:               0.01 0.01
  input:                      0.06 0.07

  End Time: Sun Jan  9 18:51:36 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfccpvtzc2v.qci0000644001335200001440000000421010250460736024045 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
5,0,1,2
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
cc-pVTZ
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfpc0augc2v.in0000644001335200001440000000302710250460736023552 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Si     [     0.000000000000     0.000000000000     0.020000000000 ]
     H     [     0.000000000000    -1.100000000000    -1.010000000000 ]
     H     [     0.000000000000     1.100000000000    -1.010000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-0-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 5 0 1 2 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 5 0 1 2 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfpc0augc2v.out0000644001335200001440000002046710250460736023762 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n86
  Start Time: Sun Jan  9 18:49:06 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-0-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 0 1 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  docc = [ 5 0 1 2 ]
  nbasis = 23

  Molecular formula H2Si

  MPQC options:
    matrixkit     = 
    filename      = basis2_sih2scfpc0augc2v
    restart_file  = basis2_sih2scfpc0augc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 73640 bytes
  integral cache = 31921944 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     3
      Maximum orthogonalization residual = 1.80389
      Minimum orthogonalization residual = 0.330238
      nuclear repulsion energy =   10.0729498809

                      2796 integrals
      iter     1 energy = -286.3674397399 delta = 6.84097e-01
                      2787 integrals
      iter     2 energy = -286.6597972932 delta = 1.78080e-01
                      2797 integrals
      iter     3 energy = -286.6643664327 delta = 2.27757e-02
                      2795 integrals
      iter     4 energy = -286.6644994187 delta = 4.95268e-03
                      2797 integrals
      iter     5 energy = -286.6645049747 delta = 9.45339e-04
                      2771 integrals
      iter     6 energy = -286.6645050715 delta = 1.07830e-04
                      2797 integrals
      iter     7 energy = -286.6645050354 delta = 6.79645e-06

      HOMO is     5  A1 =  -0.228843
      LUMO is     2  B1 =   0.220710

      total scf energy = -286.6645050354

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):            12     0     4     7
        Maximum orthogonalization residual = 4.53631
        Minimum orthogonalization residual = 0.0178946
        The number of electrons in the projected density = 15.9648

  nuclear repulsion energy =   10.0729498809

                 27921 integrals
  iter     1 energy = -289.6047290315 delta = 3.14586e-01
                 28400 integrals
  iter     2 energy = -289.8523509117 delta = 7.43625e-02
                 28140 integrals
  iter     3 energy = -289.8566426881 delta = 7.71210e-03
                 28428 integrals
  iter     4 energy = -289.8569373069 delta = 2.61268e-03
                 28296 integrals
  iter     5 energy = -289.8569690612 delta = 1.06880e-03
                 28218 integrals
  iter     6 energy = -289.8569712436 delta = 3.26801e-04
                 28428 integrals
  iter     7 energy = -289.8569712569 delta = 7.11979e-05
                 28428 integrals
  iter     8 energy = -289.8569712576 delta = 6.88649e-06
                 28177 integrals
  iter     9 energy = -289.8569712578 delta = 1.46261e-06
                 28428 integrals
  iter    10 energy = -289.8569712577 delta = 2.11852e-07
                 27982 integrals
  iter    11 energy = -289.8569712577 delta = 2.41961e-08

  HOMO is     5  A1 =  -0.336541
  LUMO is     2  B1 =  -0.011963

  total scf energy = -289.8569712577

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Si  -0.0000000000  -0.0000000000  -0.0113094586
       2   H   0.0000000000   0.0064925471   0.0056547293
       3   H   0.0000000000  -0.0064925471   0.0056547293
Value of the MolecularEnergy: -289.8569712577


  Gradient of the MolecularEnergy:
      1   -0.0113466619
      2   -0.0044831426

  Function Parameters:
    value_accuracy    = 8.715231e-09 (1.000000e-08) (computed)
    gradient_accuracy = 8.715231e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Si
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Si [    0.0000000000     0.0000000000     0.0200000000]
         2     H [    0.0000000000    -1.1000000000    -1.0100000000]
         3     H [    0.0000000000     1.1000000000    -1.0100000000]
      }
    )
    Atomic Masses:
       27.97693    1.00783    1.00783

    Bonds:
      STRE       s1     1.50695    1    2         Si-H
      STRE       s2     1.50695    1    3         Si-H
    Bends:
      BEND       b1    93.76456    2    1    3      H-Si-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 23
    nshell = 15
    nprim  = 35
    name = "pc-0-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Si    0.607519  5.667577  7.724904
      2    H   -0.303759  1.303759
      3    H   -0.303759  1.303759

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 8
    docc = [ 5 0 1 2 ]

  The following keywords in "basis2_sih2scfpc0augc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.39 0.40
  NAO:                        0.02 0.02
  calc:                       0.33 0.33
    compute gradient:         0.09 0.09
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.08 0.08
        contribution:         0.05 0.05
          start thread:       0.05 0.05
          stop thread:        0.00 0.00
        setup:                0.03 0.03
    vector:                   0.24 0.23
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.01
      fock:                   0.14 0.16
        accum:                0.00 0.00
        ao_gmat:              0.09 0.12
          start thread:       0.08 0.12
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.02
        sum:                  0.00 0.00
        symm:                 0.05 0.02
      vector:                 0.03 0.03
        density:              0.00 0.00
        evals:                0.01 0.00
        extrap:               0.00 0.00
        fock:                 0.02 0.02
          accum:              0.00 0.00
          ao_gmat:            0.00 0.01
            start thread:     0.00 0.01
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.02 0.00
          sum:                0.00 0.00
          symm:               0.00 0.01
  input:                      0.04 0.05

  End Time: Sun Jan  9 18:49:06 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfpc0augc2v.qci0000644001335200001440000000432510250460736023722 0ustar  cljanssuserssih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

state:
1
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
auxbasis:

docc:
5,0,1,2
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

nah:
  Na 0 0  0.90
  H  0 0 -0.90

socc:
auto
fzv:

test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
label:
basis set test series 2
molecule:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

fixed:

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

followed:

alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

fzc:

basis:
pc-0-aug
method:
scf
restart:
no
grid:
default
frequencies:
no
checkpoint:
no
ar:
  Ar 0 0 0

gradient:
yes
symmetry:
c2v
test_method:
scf
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfpc0c2v.in0000644001335200001440000000302310250460736023051 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Si     [     0.000000000000     0.000000000000     0.020000000000 ]
     H     [     0.000000000000    -1.100000000000    -1.010000000000 ]
     H     [     0.000000000000     1.100000000000    -1.010000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-0"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 5 0 1 2 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 5 0 1 2 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfpc0c2v.out0000644001335200001440000002044710250460736023263 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n106
  Start Time: Sun Jan  9 18:49:37 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-0.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 0 1 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  docc = [ 5 0 1 2 ]
  nbasis = 17

  Molecular formula H2Si

  MPQC options:
    matrixkit     = 
    filename      = basis2_sih2scfpc0c2v
    restart_file  = basis2_sih2scfpc0c2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 58770 bytes
  integral cache = 31938782 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     3
      Maximum orthogonalization residual = 1.80389
      Minimum orthogonalization residual = 0.330238
      nuclear repulsion energy =   10.0729498809

                      2796 integrals
      iter     1 energy = -286.3674397399 delta = 6.84097e-01
                      2787 integrals
      iter     2 energy = -286.6597972932 delta = 1.78080e-01
                      2797 integrals
      iter     3 energy = -286.6643664327 delta = 2.27757e-02
                      2795 integrals
      iter     4 energy = -286.6644994187 delta = 4.95268e-03
                      2797 integrals
      iter     5 energy = -286.6645049747 delta = 9.45339e-04
                      2771 integrals
      iter     6 energy = -286.6645050715 delta = 1.07830e-04
                      2797 integrals
      iter     7 energy = -286.6645050354 delta = 6.79645e-06

      HOMO is     5  A1 =  -0.228843
      LUMO is     2  B1 =   0.220710

      total scf energy = -286.6645050354

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):             9     0     3     5
        Maximum orthogonalization residual = 2.87275
        Minimum orthogonalization residual = 0.0446351
        The number of electrons in the projected density = 15.9599

  nuclear repulsion energy =   10.0729498809

                  9457 integrals
  iter     1 energy = -289.5929188709 delta = 4.17609e-01
                  9520 integrals
  iter     2 energy = -289.8442214701 delta = 8.55948e-02
                  9531 integrals
  iter     3 energy = -289.8475931385 delta = 8.42295e-03
                  9441 integrals
  iter     4 energy = -289.8477131515 delta = 2.28990e-03
                  9531 integrals
  iter     5 energy = -289.8477171023 delta = 4.55601e-04
                  9397 integrals
  iter     6 energy = -289.8477171844 delta = 7.13465e-05
                  9531 integrals
  iter     7 energy = -289.8477171741 delta = 6.58837e-06
                  9356 integrals
  iter     8 energy = -289.8477171740 delta = 7.60562e-07
                  9531 integrals
  iter     9 energy = -289.8477171741 delta = 7.89281e-08
                  9467 integrals
  iter    10 energy = -289.8477171741 delta = 3.36338e-08
                  9375 integrals
  iter    11 energy = -289.8477171741 delta = 1.07698e-08

  HOMO is     5  A1 =  -0.326589
  LUMO is     2  B1 =   0.019138

  total scf energy = -289.8477171741

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Si  -0.0000000000  -0.0000000000  -0.0167610622
       2   H   0.0000000000   0.0081169055   0.0083805311
       3   H   0.0000000000  -0.0081169055   0.0083805311
Value of the MolecularEnergy: -289.8477171741


  Gradient of the MolecularEnergy:
      1   -0.0162101219
      2   -0.0033835185

  Function Parameters:
    value_accuracy    = 7.553955e-10 (1.000000e-08) (computed)
    gradient_accuracy = 7.553955e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Si
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Si [    0.0000000000     0.0000000000     0.0200000000]
         2     H [    0.0000000000    -1.1000000000    -1.0100000000]
         3     H [    0.0000000000     1.1000000000    -1.0100000000]
      }
    )
    Atomic Masses:
       27.97693    1.00783    1.00783

    Bonds:
      STRE       s1     1.50695    1    2         Si-H
      STRE       s2     1.50695    1    3         Si-H
    Bends:
      BEND       b1    93.76456    2    1    3      H-Si-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 17
    nshell = 11
    nprim  = 31
    name = "pc-0"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Si    0.584414  5.625514  7.790072
      2    H   -0.292207  1.292207
      3    H   -0.292207  1.292207

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 8
    docc = [ 5 0 1 2 ]

  The following keywords in "basis2_sih2scfpc0c2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.28 0.28
  NAO:                        0.01 0.01
  calc:                       0.22 0.22
    compute gradient:         0.07 0.06
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.06 0.05
        contribution:         0.03 0.03
          start thread:       0.03 0.03
          stop thread:        0.00 0.00
        setup:                0.03 0.03
    vector:                   0.15 0.16
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.01
      fock:                   0.08 0.09
        accum:                0.00 0.00
        ao_gmat:              0.05 0.06
          start thread:       0.05 0.06
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.02
      vector:                 0.03 0.03
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.01 0.00
        fock:                 0.01 0.02
          accum:              0.00 0.00
          ao_gmat:            0.00 0.01
            start thread:     0.00 0.01
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.01 0.01
  input:                      0.05 0.05

  End Time: Sun Jan  9 18:49:37 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfpc0c2v.qci0000644001335200001440000000432110250460736023221 0ustar  cljanssuserssih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

state:
1
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
auxbasis:

docc:
5,0,1,2
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

nah:
  Na 0 0  0.90
  H  0 0 -0.90

socc:
auto
fzv:

test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
label:
basis set test series 2
molecule:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

fixed:

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

followed:

alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

fzc:

basis:
pc-0
method:
scf
restart:
no
grid:
default
frequencies:
no
checkpoint:
no
ar:
  Ar 0 0 0

gradient:
yes
symmetry:
c2v
test_method:
scf
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfpc1augc2v.in0000644001335200001440000000302710250460736023553 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Si     [     0.000000000000     0.000000000000     0.020000000000 ]
     H     [     0.000000000000    -1.100000000000    -1.010000000000 ]
     H     [     0.000000000000     1.100000000000    -1.010000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-1-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 5 0 1 2 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 5 0 1 2 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfpc1augc2v.out0000644001335200001440000002054110250460736023754 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n86
  Start Time: Sun Jan  9 18:49:07 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-1-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 0 1 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  docc = [ 5 0 1 2 ]
  nbasis = 45

  Molecular formula H2Si

  MPQC options:
    matrixkit     = 
    filename      = basis2_sih2scfpc1augc2v
    restart_file  = basis2_sih2scfpc1augc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 250335 bytes
  integral cache = 31733105 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     3
      Maximum orthogonalization residual = 1.80389
      Minimum orthogonalization residual = 0.330238
      nuclear repulsion energy =   10.0729498809

                      2796 integrals
      iter     1 energy = -286.3674397399 delta = 6.84097e-01
                      2787 integrals
      iter     2 energy = -286.6597972932 delta = 1.78080e-01
                      2797 integrals
      iter     3 energy = -286.6643664327 delta = 2.27757e-02
                      2795 integrals
      iter     4 energy = -286.6644994187 delta = 4.95268e-03
                      2797 integrals
      iter     5 energy = -286.6645049747 delta = 9.45339e-04
                      2771 integrals
      iter     6 energy = -286.6645050715 delta = 1.07830e-04
                      2797 integrals
      iter     7 energy = -286.6645050354 delta = 6.79645e-06

      HOMO is     5  A1 =  -0.228843
      LUMO is     2  B1 =   0.220710

      total scf energy = -286.6645050354

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):            20     4     8    13
        Maximum orthogonalization residual = 5.66937
        Minimum orthogonalization residual = 0.00244184
        The number of electrons in the projected density = 15.9671

  nuclear repulsion energy =   10.0729498809

                334005 integrals
  iter     1 energy = -289.8423931184 delta = 1.63199e-01
                341880 integrals
  iter     2 energy = -290.0035322696 delta = 3.83252e-02
                340128 integrals
  iter     3 energy = -290.0089360745 delta = 9.98693e-03
                342301 integrals
  iter     4 energy = -290.0093404890 delta = 3.46936e-03
                340780 integrals
  iter     5 energy = -290.0093703923 delta = 1.00206e-03
                342400 integrals
  iter     6 energy = -290.0093715409 delta = 1.17766e-04
                341208 integrals
  iter     7 energy = -290.0093716742 delta = 5.69318e-05
                342400 integrals
  iter     8 energy = -290.0093716767 delta = 5.79317e-06
                341499 integrals
  iter     9 energy = -290.0093716768 delta = 1.44845e-06
                342400 integrals
  iter    10 energy = -290.0093716768 delta = 1.50400e-07
                342400 integrals
  iter    11 energy = -290.0093716768 delta = 1.45969e-08

  HOMO is     5  A1 =  -0.335555
  LUMO is     2  B1 =  -0.003785

  total scf energy = -290.0093716768

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Si  -0.0000000000  -0.0000000000  -0.0017416539
       2   H   0.0000000000   0.0008750343   0.0008708269
       3   H   0.0000000000  -0.0008750343   0.0008708269
Value of the MolecularEnergy: -290.0093716768


  Gradient of the MolecularEnergy:
      1   -0.0016971287
      2   -0.0004200353

  Function Parameters:
    value_accuracy    = 2.869179e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.869179e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Si
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Si [    0.0000000000     0.0000000000     0.0200000000]
         2     H [    0.0000000000    -1.1000000000    -1.0100000000]
         3     H [    0.0000000000     1.1000000000    -1.0100000000]
      }
    )
    Atomic Masses:
       27.97693    1.00783    1.00783

    Bonds:
      STRE       s1     1.50695    1    2         Si-H
      STRE       s2     1.50695    1    3         Si-H
    Bends:
      BEND       b1    93.76456    2    1    3      H-Si-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 45
    nshell = 21
    nprim  = 55
    name = "pc-1-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Si    0.660638  5.663431  7.649351  0.026580
      2    H   -0.330319  1.327277  0.003042
      3    H   -0.330319  1.327277  0.003042

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 8
    docc = [ 5 0 1 2 ]

  The following keywords in "basis2_sih2scfpc1augc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         1.92 1.93
  NAO:                        0.04 0.04
  calc:                       1.84 1.84
    compute gradient:         0.74 0.74
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.01 0.01
      two electron gradient:  0.70 0.70
        contribution:         0.55 0.55
          start thread:       0.55 0.55
          stop thread:        0.00 0.00
        setup:                0.15 0.15
    vector:                   1.10 1.09
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   0.97 0.97
        accum:                0.00 0.00
        ao_gmat:              0.88 0.88
          start thread:       0.88 0.88
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.01
        setup:                0.04 0.03
        sum:                  0.00 0.00
        symm:                 0.05 0.04
      vector:                 0.03 0.03
        density:              0.00 0.00
        evals:                0.01 0.00
        extrap:               0.01 0.00
        fock:                 0.00 0.02
          accum:              0.00 0.00
          ao_gmat:            0.00 0.01
            start thread:     0.00 0.01
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.01
  input:                      0.04 0.05

  End Time: Sun Jan  9 18:49:09 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfpc1augc2v.qci0000644001335200001440000000432510250460736023723 0ustar  cljanssuserssih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

state:
1
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
auxbasis:

docc:
5,0,1,2
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

nah:
  Na 0 0  0.90
  H  0 0 -0.90

socc:
auto
fzv:

test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
label:
basis set test series 2
molecule:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

fixed:

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

followed:

alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

fzc:

basis:
pc-1-aug
method:
scf
restart:
no
grid:
default
frequencies:
no
checkpoint:
no
ar:
  Ar 0 0 0

gradient:
yes
symmetry:
c2v
test_method:
scf
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfpc1c2v.in0000644001335200001440000000302310250460736023052 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Si     [     0.000000000000     0.000000000000     0.020000000000 ]
     H     [     0.000000000000    -1.100000000000    -1.010000000000 ]
     H     [     0.000000000000     1.100000000000    -1.010000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-1"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 5 0 1 2 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 5 0 1 2 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfpc1c2v.out0000644001335200001440000002051710250460736023262 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n106
  Start Time: Sun Jan  9 18:49:37 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-1.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 0 1 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  docc = [ 5 0 1 2 ]
  nbasis = 28

  Molecular formula H2Si

  MPQC options:
    matrixkit     = 
    filename      = basis2_sih2scfpc1c2v
    restart_file  = basis2_sih2scfpc1c2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 209777 bytes
  integral cache = 31783727 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     3
      Maximum orthogonalization residual = 1.80389
      Minimum orthogonalization residual = 0.330238
      nuclear repulsion energy =   10.0729498809

                      2796 integrals
      iter     1 energy = -286.3674397399 delta = 6.84097e-01
                      2787 integrals
      iter     2 energy = -286.6597972932 delta = 1.78080e-01
                      2797 integrals
      iter     3 energy = -286.6643664327 delta = 2.27757e-02
                      2795 integrals
      iter     4 energy = -286.6644994187 delta = 4.95268e-03
                      2797 integrals
      iter     5 energy = -286.6645049747 delta = 9.45339e-04
                      2771 integrals
      iter     6 energy = -286.6645050715 delta = 1.07830e-04
                      2797 integrals
      iter     7 energy = -286.6645050354 delta = 6.79645e-06

      HOMO is     5  A1 =  -0.228843
      LUMO is     2  B1 =   0.220710

      total scf energy = -286.6645050354

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):            13     2     5     8
        Maximum orthogonalization residual = 3.5307
        Minimum orthogonalization residual = 0.0260532
        The number of electrons in the projected density = 15.9633

  nuclear repulsion energy =   10.0729498809

                 54591 integrals
  iter     1 energy = -289.8393198236 delta = 2.55183e-01
                 57817 integrals
  iter     2 energy = -290.0010890261 delta = 5.00473e-02
                 57270 integrals
  iter     3 energy = -290.0061014888 delta = 8.23511e-03
                 58168 integrals
  iter     4 energy = -290.0064068793 delta = 2.86307e-03
                 56870 integrals
  iter     5 energy = -290.0064185034 delta = 7.23754e-04
                 58321 integrals
  iter     6 energy = -290.0064188303 delta = 1.26521e-04
                 56778 integrals
  iter     7 energy = -290.0064188397 delta = 2.50203e-05
                 58321 integrals
  iter     8 energy = -290.0064188422 delta = 4.88808e-06
                 56167 integrals
  iter     9 energy = -290.0064188422 delta = 9.10922e-07
                 58321 integrals
  iter    10 energy = -290.0064188423 delta = 5.78390e-08
                 57268 integrals
  iter    11 energy = -290.0064188423 delta = 1.17077e-08

  HOMO is     5  A1 =  -0.335166
  LUMO is     2  B1 =   0.006472

  total scf energy = -290.0064188423

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Si  -0.0000000000  -0.0000000000  -0.0010486011
       2   H   0.0000000000   0.0004191953   0.0005243005
       3   H   0.0000000000  -0.0004191953   0.0005243005
Value of the MolecularEnergy: -290.0064188423


  Gradient of the MolecularEnergy:
      1   -0.0009784555
      2   -0.0000197336

  Function Parameters:
    value_accuracy    = 2.134833e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.134833e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Si
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Si [    0.0000000000     0.0000000000     0.0200000000]
         2     H [    0.0000000000    -1.1000000000    -1.0100000000]
         3     H [    0.0000000000     1.1000000000    -1.0100000000]
      }
    )
    Atomic Masses:
       27.97693    1.00783    1.00783

    Bonds:
      STRE       s1     1.50695    1    2         Si-H
      STRE       s2     1.50695    1    3         Si-H
    Bends:
      BEND       b1    93.76456    2    1    3      H-Si-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 28
    nshell = 14
    nprim  = 48
    name = "pc-1"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Si    0.620158  5.648596  7.708036  0.023210
      2    H   -0.310079  1.307764  0.002315
      3    H   -0.310079  1.307764  0.002315

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 8
    docc = [ 5 0 1 2 ]

  The following keywords in "basis2_sih2scfpc1c2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.95 0.96
  NAO:                        0.02 0.02
  calc:                       0.89 0.89
    compute gradient:         0.35 0.35
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  0.32 0.33
        contribution:         0.20 0.20
          start thread:       0.20 0.20
          stop thread:        0.00 0.00
        setup:                0.12 0.13
    vector:                   0.54 0.54
      density:                0.00 0.00
      evals:                  0.02 0.01
      extrap:                 0.01 0.01
      fock:                   0.43 0.43
        accum:                0.00 0.00
        ao_gmat:              0.38 0.39
          start thread:       0.38 0.39
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.03 0.02
        sum:                  0.00 0.00
        symm:                 0.01 0.02
      vector:                 0.03 0.03
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.01 0.00
        fock:                 0.01 0.02
          accum:              0.00 0.00
          ao_gmat:            0.00 0.01
            start thread:     0.00 0.01
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.01 0.01
  input:                      0.04 0.05

  End Time: Sun Jan  9 18:49:38 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfpc1c2v.qci0000644001335200001440000000432110250460736023222 0ustar  cljanssuserssih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

state:
1
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
auxbasis:

docc:
5,0,1,2
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

nah:
  Na 0 0  0.90
  H  0 0 -0.90

socc:
auto
fzv:

test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
label:
basis set test series 2
molecule:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

fixed:

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

followed:

alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

fzc:

basis:
pc-1
method:
scf
restart:
no
grid:
default
frequencies:
no
checkpoint:
no
ar:
  Ar 0 0 0

gradient:
yes
symmetry:
c2v
test_method:
scf
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfpc2augc2v.in0000644001335200001440000000302710250460736023554 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Si     [     0.000000000000     0.000000000000     0.020000000000 ]
     H     [     0.000000000000    -1.100000000000    -1.010000000000 ]
     H     [     0.000000000000     1.100000000000    -1.010000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-2-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 5 0 1 2 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 5 0 1 2 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfpc2augc2v.out0000644001335200001440000002073710250460736023764 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n106
  Start Time: Sun Jan  9 18:49:39 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-2-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 0 1 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  docc = [ 5 0 1 2 ]
  nbasis = 96

  Molecular formula H2Si

  MPQC options:
    matrixkit     = 
    filename      = basis2_sih2scfpc2augc2v
    restart_file  = basis2_sih2scfpc2augc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 931523 bytes
  integral cache = 30993981 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     3
      Maximum orthogonalization residual = 1.80389
      Minimum orthogonalization residual = 0.330238
      nuclear repulsion energy =   10.0729498809

                      2796 integrals
      iter     1 energy = -286.3674397399 delta = 6.84097e-01
                      2787 integrals
      iter     2 energy = -286.6597972932 delta = 1.78080e-01
                      2797 integrals
      iter     3 energy = -286.6643664327 delta = 2.27757e-02
                      2795 integrals
      iter     4 energy = -286.6644994187 delta = 4.95268e-03
                      2797 integrals
      iter     5 energy = -286.6645049747 delta = 9.45339e-04
                      2771 integrals
      iter     6 energy = -286.6645050715 delta = 1.07830e-04
                      2797 integrals
      iter     7 energy = -286.6645050354 delta = 6.79645e-06

      HOMO is     5  A1 =  -0.228843
      LUMO is     2  B1 =   0.220710

      total scf energy = -286.6645050354

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):            37    12    19    28
        Maximum orthogonalization residual = 6.64026
        Minimum orthogonalization residual = 0.000442354
        The number of electrons in the projected density = 15.9756

  nuclear repulsion energy =   10.0729498809

               6108171 integrals
  iter     1 energy = -289.7977287887 delta = 7.50552e-02
               6301690 integrals
  iter     2 energy = -290.0188298701 delta = 1.55616e-02
               6277738 integrals
  iter     3 energy = -290.0254017105 delta = 4.89405e-03
               6317353 integrals
  iter     4 energy = -290.0259746463 delta = 1.18629e-03
               6275034 integrals
  iter     5 energy = -290.0260602866 delta = 5.97861e-04
               6321313 integrals
  iter     6 energy = -290.0260629701 delta = 9.42832e-05
               6263779 integrals
  iter     7 energy = -290.0260633332 delta = 4.14265e-05
               6322588 integrals
  iter     8 energy = -290.0260633368 delta = 2.74816e-06
               6269038 integrals
  iter     9 energy = -290.0260633371 delta = 8.17833e-07
               6322732 integrals
  iter    10 energy = -290.0260633371 delta = 2.28909e-07
               6264436 integrals
  iter    11 energy = -290.0260633371 delta = 4.79324e-08

  HOMO is     5  A1 =  -0.335863
  LUMO is     2  B1 =  -0.003251

  total scf energy = -290.0260633371

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Si  -0.0000000000  -0.0000000000  -0.0010186850
       2   H   0.0000000000   0.0004159975   0.0005093425
       3   H   0.0000000000  -0.0004159975   0.0005093425
Value of the MolecularEnergy: -290.0260633371


  Gradient of the MolecularEnergy:
      1   -0.0009540684
      2   -0.0000381494

  Function Parameters:
    value_accuracy    = 4.295952e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.295952e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Si
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Si [    0.0000000000     0.0000000000     0.0200000000]
         2     H [    0.0000000000    -1.1000000000    -1.0100000000]
         3     H [    0.0000000000     1.1000000000    -1.0100000000]
      }
    )
    Atomic Masses:
       27.97693    1.00783    1.00783

    Bonds:
      STRE       s1     1.50695    1    2         Si-H
      STRE       s2     1.50695    1    3         Si-H
    Bends:
      BEND       b1    93.76456    2    1    3      H-Si-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 96
    nshell = 34
    nprim  = 75
    name = "pc-2-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1   Si    0.689441  5.668159  7.624805  0.016848  0.000747
      2    H   -0.344721  1.331117  0.012961  0.000643
      3    H   -0.344721  1.331117  0.012961  0.000643

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 8
    docc = [ 5 0 1 2 ]

  The following keywords in "basis2_sih2scfpc2augc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         25.64 25.64
  NAO:                         0.14  0.14
  calc:                       25.44 25.44
    compute gradient:          7.81  7.81
      nuc rep:                 0.00  0.00
      one electron gradient:   0.13  0.13
      overlap gradient:        0.06  0.05
      two electron gradient:   7.62  7.62
        contribution:          7.08  7.07
          start thread:        7.07  7.07
          stop thread:         0.00  0.00
        setup:                 0.54  0.55
    vector:                   17.63 17.64
      density:                 0.01  0.01
      evals:                   0.02  0.02
      extrap:                  0.02  0.03
      fock:                   17.37 17.37
        accum:                 0.00  0.00
        ao_gmat:              17.07 17.08
          start thread:       17.07 17.08
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.03  0.03
        setup:                 0.11  0.10
        sum:                   0.00  0.00
        symm:                  0.15  0.14
      vector:                  0.03  0.03
        density:               0.00  0.00
        evals:                 0.00  0.00
        extrap:                0.00  0.00
        fock:                  0.03  0.02
          accum:               0.00  0.00
          ao_gmat:             0.02  0.01
            start thread:      0.02  0.01
            stop thread:       0.00  0.00
          init pmax:           0.00  0.00
          local data:          0.00  0.00
          setup:               0.00  0.00
          sum:                 0.00  0.00
          symm:                0.01  0.01
  input:                       0.06  0.05

  End Time: Sun Jan  9 18:50:04 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfpc2augc2v.qci0000644001335200001440000000432510250460736023724 0ustar  cljanssuserssih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

state:
1
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
auxbasis:

docc:
5,0,1,2
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

nah:
  Na 0 0  0.90
  H  0 0 -0.90

socc:
auto
fzv:

test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
label:
basis set test series 2
molecule:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

fixed:

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

followed:

alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

fzc:

basis:
pc-2-aug
method:
scf
restart:
no
grid:
default
frequencies:
no
checkpoint:
no
ar:
  Ar 0 0 0

gradient:
yes
symmetry:
c2v
test_method:
scf
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfpc2c2v.in0000644001335200001440000000302310250460736023053 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Si     [     0.000000000000     0.000000000000     0.020000000000 ]
     H     [     0.000000000000    -1.100000000000    -1.010000000000 ]
     H     [     0.000000000000     1.100000000000    -1.010000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-2"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 5 0 1 2 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 5 0 1 2 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfpc2c2v.out0000644001335200001440000002057010250460736023262 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n119
  Start Time: Sun Jan  9 18:49:35 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-2.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 0 1 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  docc = [ 5 0 1 2 ]
  nbasis = 62

  Molecular formula H2Si

  MPQC options:
    matrixkit     = 
    filename      = basis2_sih2scfpc2c2v
    restart_file  = basis2_sih2scfpc2c2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 852748 bytes
  integral cache = 31116004 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     3
      Maximum orthogonalization residual = 1.80389
      Minimum orthogonalization residual = 0.330238
      nuclear repulsion energy =   10.0729498809

                      2796 integrals
      iter     1 energy = -286.3674397399 delta = 6.84097e-01
                      2787 integrals
      iter     2 energy = -286.6597972932 delta = 1.78080e-01
                      2797 integrals
      iter     3 energy = -286.6643664327 delta = 2.27757e-02
                      2795 integrals
      iter     4 energy = -286.6644994187 delta = 4.95268e-03
                      2797 integrals
      iter     5 energy = -286.6645049747 delta = 9.45339e-04
                      2771 integrals
      iter     6 energy = -286.6645050715 delta = 1.07830e-04
                      2797 integrals
      iter     7 energy = -286.6645050354 delta = 6.79645e-06

      HOMO is     5  A1 =  -0.228843
      LUMO is     2  B1 =   0.220710

      total scf energy = -286.6645050354

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):            25     7    12    18
        Maximum orthogonalization residual = 4.65751
        Minimum orthogonalization residual = 0.0107248
        The number of electrons in the projected density = 15.9746

  nuclear repulsion energy =   10.0729498809

               1011377 integrals
  iter     1 energy = -289.7977426763 delta = 1.13773e-01
               1128890 integrals
  iter     2 energy = -290.0180101050 delta = 2.34017e-02
               1103646 integrals
  iter     3 energy = -290.0243230879 delta = 3.86029e-03
               1164243 integrals
  iter     4 energy = -290.0248467833 delta = 1.30002e-03
               1127155 integrals
  iter     5 energy = -290.0249259642 delta = 7.91555e-04
               1083141 integrals
  iter     6 energy = -290.0249282386 delta = 1.49524e-04
               1170855 integrals
  iter     7 energy = -290.0249283608 delta = 3.87933e-05
               1082421 integrals
  iter     8 energy = -290.0249283626 delta = 4.65086e-06
               1172923 integrals
  iter     9 energy = -290.0249283627 delta = 6.85973e-07
               1099008 integrals
  iter    10 energy = -290.0249283627 delta = 1.81727e-07
               1173616 integrals
  iter    11 energy = -290.0249283627 delta = 1.45348e-08

  HOMO is     5  A1 =  -0.335107
  LUMO is     2  B1 =   0.002313

  total scf energy = -290.0249283627

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Si  -0.0000000000  -0.0000000000  -0.0008180593
       2   H   0.0000000000   0.0002239126   0.0004090297
       3   H   0.0000000000  -0.0002239126   0.0004090297
Value of the MolecularEnergy: -290.0249283627


  Gradient of the MolecularEnergy:
      1   -0.0007218168
      2    0.0002079755

  Function Parameters:
    value_accuracy    = 1.378733e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.378733e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Si
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Si [    0.0000000000     0.0000000000     0.0200000000]
         2     H [    0.0000000000    -1.1000000000    -1.0100000000]
         3     H [    0.0000000000     1.1000000000    -1.0100000000]
      }
    )
    Atomic Masses:
       27.97693    1.00783    1.00783

    Bonds:
      STRE       s1     1.50695    1    2         Si-H
      STRE       s2     1.50695    1    3         Si-H
    Bends:
      BEND       b1    93.76456    2    1    3      H-Si-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 62
    nshell = 24
    nprim  = 65
    name = "pc-2"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1   Si    0.675958  5.662780  7.645106  0.015826  0.000330
      2    H   -0.337979  1.327282  0.010557  0.000140
      3    H   -0.337979  1.327282  0.010557  0.000140

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 8
    docc = [ 5 0 1 2 ]

  The following keywords in "basis2_sih2scfpc2c2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         5.49 5.50
  NAO:                        0.06 0.06
  calc:                       5.39 5.38
    compute gradient:         2.46 2.46
      nuc rep:                0.00 0.00
      one electron gradient:  0.07 0.07
      overlap gradient:       0.02 0.03
      two electron gradient:  2.37 2.37
        contribution:         2.01 2.02
          start thread:       2.01 2.02
          stop thread:        0.00 0.00
        setup:                0.35 0.35
    vector:                   2.93 2.92
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.03 0.01
      fock:                   2.74 2.74
        accum:                0.00 0.00
        ao_gmat:              2.62 2.60
          start thread:       2.62 2.60
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.02 0.01
        setup:                0.03 0.05
        sum:                  0.00 0.00
        symm:                 0.06 0.07
      vector:                 0.03 0.03
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.01 0.00
        fock:                 0.02 0.02
          accum:              0.00 0.00
          ao_gmat:            0.01 0.01
            start thread:     0.01 0.01
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.01 0.01
  input:                      0.04 0.05

  End Time: Sun Jan  9 18:49:40 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfpc2c2v.qci0000644001335200001440000000432110250460736023223 0ustar  cljanssuserssih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

state:
1
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
auxbasis:

docc:
5,0,1,2
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

nah:
  Na 0 0  0.90
  H  0 0 -0.90

socc:
auto
fzv:

test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
label:
basis set test series 2
molecule:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

fixed:

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

followed:

alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

fzc:

basis:
pc-2
method:
scf
restart:
no
grid:
default
frequencies:
no
checkpoint:
no
ar:
  Ar 0 0 0

gradient:
yes
symmetry:
c2v
test_method:
scf
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfpc3augc2v.in0000644001335200001440000000302710250460736023555 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Si     [     0.000000000000     0.000000000000     0.020000000000 ]
     H     [     0.000000000000    -1.100000000000    -1.010000000000 ]
     H     [     0.000000000000     1.100000000000    -1.010000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-3-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 5 0 1 2 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 5 0 1 2 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfpc3augc2v.out0000644001335200001440000002113710250460736023760 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n117
  Start Time: Sun Jan  9 18:51:36 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-3-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 0 1 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  docc = [ 5 0 1 2 ]
  nbasis = 189

  Molecular formula H2Si

  MPQC options:
    matrixkit     = 
    filename      = basis2_sih2scfpc3augc2v
    restart_file  = basis2_sih2scfpc3augc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3787292 bytes
  integral cache = 27925428 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     3
      Maximum orthogonalization residual = 1.80389
      Minimum orthogonalization residual = 0.330238
      nuclear repulsion energy =   10.0729498809

                      2796 integrals
      iter     1 energy = -286.3674397399 delta = 6.84097e-01
                      2787 integrals
      iter     2 energy = -286.6597972932 delta = 1.78080e-01
                      2797 integrals
      iter     3 energy = -286.6643664327 delta = 2.27757e-02
                      2795 integrals
      iter     4 energy = -286.6644994187 delta = 4.95268e-03
                      2797 integrals
      iter     5 energy = -286.6645049747 delta = 9.45339e-04
                      2771 integrals
      iter     6 energy = -286.6645050715 delta = 1.07830e-04
                      2797 integrals
      iter     7 energy = -286.6645050354 delta = 6.79645e-06

      HOMO is     5  A1 =  -0.228843
      LUMO is     2  B1 =   0.220710

      total scf energy = -286.6645050354

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):            68    29    38    54
        Maximum orthogonalization residual = 8.45744
        Minimum orthogonalization residual = 4.31011e-05
        The number of electrons in the projected density = 15.9765

  nuclear repulsion energy =   10.0729498809

              82109583 integrals
  iter     1 energy = -289.7988743625 delta = 3.53574e-02
              86332437 integrals
  iter     2 energy = -290.0212295290 delta = 7.50074e-03
              85715592 integrals
  iter     3 energy = -290.0285978872 delta = 1.78100e-03
              87450464 integrals
  iter     4 energy = -290.0292383676 delta = 5.59844e-04
              86200916 integrals
  iter     5 energy = -290.0293347866 delta = 2.96627e-04
              87837952 integrals
  iter     6 energy = -290.0293378194 delta = 4.62000e-05
              85130748 integrals
  iter     7 energy = -290.0293380520 delta = 1.21650e-05
              88231678 integrals
  iter     8 energy = -290.0293380693 delta = 3.86873e-06
              88607420 integrals
  iter     9 energy = -290.0293380696 delta = 2.68317e-07
              86057454 integrals
  iter    10 energy = -290.0293380696 delta = 1.15555e-07
              88821971 integrals
  iter    11 energy = -290.0293380696 delta = 2.13479e-08

  HOMO is     5  A1 =  -0.336101
  LUMO is     2  B1 =  -0.003123

  total scf energy = -290.0293380696

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Si  -0.0000000000  -0.0000000000  -0.0007595280
       2   H   0.0000000000   0.0003076658   0.0003797640
       3   H   0.0000000000  -0.0003076658   0.0003797640
Value of the MolecularEnergy: -290.0293380696


  Gradient of the MolecularEnergy:
      1   -0.0007103433
      2   -0.0000230275

  Function Parameters:
    value_accuracy    = 4.293233e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.293233e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Si
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Si [    0.0000000000     0.0000000000     0.0200000000]
         2     H [    0.0000000000    -1.1000000000    -1.0100000000]
         3     H [    0.0000000000     1.1000000000    -1.0100000000]
      }
    )
    Atomic Masses:
       27.97693    1.00783    1.00783

    Bonds:
      STRE       s1     1.50695    1    2         Si-H
      STRE       s2     1.50695    1    3         Si-H
    Bends:
      BEND       b1    93.76456    2    1    3      H-Si-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 189
    nshell = 55
    nprim  = 107
    name = "pc-3-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1   Si    0.698237  5.670605  7.612765  0.017702  0.000505  0.000186
      2    H   -0.349119  1.335828  0.011935  0.001181  0.000174
      3    H   -0.349119  1.335828  0.011935  0.001181  0.000174

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 8
    docc = [ 5 0 1 2 ]

  The following keywords in "basis2_sih2scfpc3augc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         452.73 452.75
  NAO:                          0.56   0.56
  calc:                       452.10 452.12
    compute gradient:         109.56 109.57
      nuc rep:                  0.00   0.00
      one electron gradient:    0.82   0.82
      overlap gradient:         0.25   0.25
      two electron gradient:  108.49 108.49
        contribution:         105.47 105.48
          start thread:       105.46 105.46
          stop thread:          0.00   0.00
        setup:                  3.02   3.02
    vector:                   342.54 342.55
      density:                  0.02   0.02
      evals:                    0.11   0.11
      extrap:                   0.08   0.09
      fock:                   341.62 341.64
        accum:                  0.00   0.00
        ao_gmat:              340.43 340.43
          start thread:       340.42 340.43
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.11   0.12
        setup:                  0.43   0.43
        sum:                    0.00   0.00
        symm:                   0.56   0.57
      vector:                   0.04   0.03
        density:                0.00   0.00
        evals:                  0.01   0.00
        extrap:                 0.00   0.00
        fock:                   0.02   0.02
          accum:                0.00   0.00
          ao_gmat:              0.01   0.01
            start thread:       0.01   0.01
            stop thread:        0.00   0.00
          init pmax:            0.00   0.00
          local data:           0.00   0.00
          setup:                0.01   0.00
          sum:                  0.00   0.00
          symm:                 0.00   0.01
  input:                        0.07   0.07

  End Time: Sun Jan  9 18:59:09 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfpc3augc2v.qci0000644001335200001440000000432510250460736023725 0ustar  cljanssuserssih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

state:
1
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
auxbasis:

docc:
5,0,1,2
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

nah:
  Na 0 0  0.90
  H  0 0 -0.90

socc:
auto
fzv:

test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
label:
basis set test series 2
molecule:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

fixed:

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

followed:

alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

fzc:

basis:
pc-3-aug
method:
scf
restart:
no
grid:
default
frequencies:
no
checkpoint:
no
ar:
  Ar 0 0 0

gradient:
yes
symmetry:
c2v
test_method:
scf
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfpc3c2v.in0000644001335200001440000000302310250460736023054 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Si     [     0.000000000000     0.000000000000     0.020000000000 ]
     H     [     0.000000000000    -1.100000000000    -1.010000000000 ]
     H     [     0.000000000000     1.100000000000    -1.010000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-3"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 5 0 1 2 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 5 0 1 2 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfpc3c2v.out0000644001335200001440000002111410250460736023256 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n86
  Start Time: Sun Jan  9 18:49:09 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-3.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 0 1 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  docc = [ 5 0 1 2 ]
  nbasis = 132

  Molecular formula H2Si

  MPQC options:
    matrixkit     = 
    filename      = basis2_sih2scfpc3c2v
    restart_file  = basis2_sih2scfpc3c2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3640223 bytes
  integral cache = 28219329 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     3
      Maximum orthogonalization residual = 1.80389
      Minimum orthogonalization residual = 0.330238
      nuclear repulsion energy =   10.0729498809

                      2796 integrals
      iter     1 energy = -286.3674397399 delta = 6.84097e-01
                      2787 integrals
      iter     2 energy = -286.6597972932 delta = 1.78080e-01
                      2797 integrals
      iter     3 energy = -286.6643664327 delta = 2.27757e-02
                      2795 integrals
      iter     4 energy = -286.6644994187 delta = 4.95268e-03
                      2797 integrals
      iter     5 energy = -286.6645049747 delta = 9.45339e-04
                      2771 integrals
      iter     6 energy = -286.6645050715 delta = 1.07830e-04
                      2797 integrals
      iter     7 energy = -286.6645050354 delta = 6.79645e-06

      HOMO is     5  A1 =  -0.228843
      LUMO is     2  B1 =   0.220710

      total scf energy = -286.6645050354

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):            49    19    26    38
        Maximum orthogonalization residual = 6.66213
        Minimum orthogonalization residual = 0.000561237
        The number of electrons in the projected density = 15.9765

  nuclear repulsion energy =   10.0729498809

              18170034 integrals
  iter     1 energy = -289.7988327403 delta = 5.08694e-02
              19904270 integrals
  iter     2 energy = -290.0211536775 delta = 1.12964e-02
              19585115 integrals
  iter     3 energy = -290.0285164464 delta = 2.32992e-03
              20609489 integrals
  iter     4 energy = -290.0291182774 delta = 7.01679e-04
              19794108 integrals
  iter     5 energy = -290.0292163833 delta = 3.81625e-04
              20992247 integrals
  iter     6 energy = -290.0292184513 delta = 4.13323e-05
              19532093 integrals
  iter     7 energy = -290.0292186723 delta = 1.52648e-05
              21168342 integrals
  iter     8 energy = -290.0292186827 delta = 3.87203e-06
              21342470 integrals
  iter     9 energy = -290.0292186828 delta = 2.67636e-07
              19698553 integrals
  iter    10 energy = -290.0292186829 delta = 1.04763e-07
              21532721 integrals
  iter    11 energy = -290.0292186829 delta = 2.34882e-08

  HOMO is     5  A1 =  -0.335947
  LUMO is     2  B1 =  -0.000080

  total scf energy = -290.0292186829

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Si  -0.0000000000   0.0000000000  -0.0008389689
       2   H   0.0000000000   0.0002925907   0.0004194844
       3   H   0.0000000000  -0.0002925907   0.0004194844
Value of the MolecularEnergy: -290.0292186829


  Gradient of the MolecularEnergy:
      1   -0.0007656138
      2    0.0000769233

  Function Parameters:
    value_accuracy    = 8.309041e-09 (1.000000e-08) (computed)
    gradient_accuracy = 8.309041e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Si
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Si [    0.0000000000     0.0000000000     0.0200000000]
         2     H [    0.0000000000    -1.1000000000    -1.0100000000]
         3     H [    0.0000000000     1.1000000000    -1.0100000000]
      }
    )
    Atomic Masses:
       27.97693    1.00783    1.00783

    Bonds:
      STRE       s1     1.50695    1    2         Si-H
      STRE       s2     1.50695    1    3         Si-H
    Bends:
      BEND       b1    93.76456    2    1    3      H-Si-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 132
    nshell = 42
    nprim  = 94
    name = "pc-3"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1   Si    0.696757  5.669853  7.615035  0.018047  0.000214  0.000095
      2    H   -0.348378  1.337027  0.010488  0.000851  0.000012
      3    H   -0.348378  1.337027  0.010488  0.000851  0.000012

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 8
    docc = [ 5 0 1 2 ]

  The following keywords in "basis2_sih2scfpc3c2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         107.25 107.25
  NAO:                          0.26   0.26
  calc:                       106.93 106.92
    compute gradient:          31.03  31.03
      nuc rep:                  0.00   0.00
      one electron gradient:    0.34   0.34
      overlap gradient:         0.12   0.12
      two electron gradient:   30.57  30.56
        contribution:          28.93  28.93
          start thread:        28.92  28.92
          stop thread:          0.00   0.00
        setup:                  1.64   1.64
    vector:                    75.90  75.90
      density:                  0.00   0.01
      evals:                    0.04   0.05
      extrap:                   0.06   0.04
      fock:                    75.38  75.37
        accum:                  0.00   0.00
        ao_gmat:               74.74  74.74
          start thread:        74.74  74.73
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.05   0.06
        setup:                  0.23   0.23
        sum:                    0.00   0.00
        symm:                   0.31   0.30
      vector:                   0.03   0.03
        density:                0.00   0.00
        evals:                  0.01   0.00
        extrap:                 0.00   0.00
        fock:                   0.01   0.02
          accum:                0.00   0.00
          ao_gmat:              0.00   0.01
            start thread:       0.00   0.01
            stop thread:        0.00   0.00
          init pmax:            0.00   0.00
          local data:           0.00   0.00
          setup:                0.00   0.00
          sum:                  0.00   0.00
          symm:                 0.01   0.01
  input:                        0.06   0.06

  End Time: Sun Jan  9 18:50:56 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfpc3c2v.qci0000644001335200001440000000432110250460736023224 0ustar  cljanssuserssih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

state:
1
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
auxbasis:

docc:
5,0,1,2
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

nah:
  Na 0 0  0.90
  H  0 0 -0.90

socc:
auto
fzv:

test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
label:
basis set test series 2
molecule:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

fixed:

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

followed:

alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

fzc:

basis:
pc-3
method:
scf
restart:
no
grid:
default
frequencies:
no
checkpoint:
no
ar:
  Ar 0 0 0

gradient:
yes
symmetry:
c2v
test_method:
scf
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfpc4augc2v.in0000644001335200001440000000302710250460736023556 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Si     [     0.000000000000     0.000000000000     0.020000000000 ]
     H     [     0.000000000000    -1.100000000000    -1.010000000000 ]
     H     [     0.000000000000     1.100000000000    -1.010000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-4-aug"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 5 0 1 2 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 5 0 1 2 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfpc4augc2v.out0000644001335200001440000002133310250460736023757 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n81
  Start Time: Sun Jan  9 18:50:53 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-4-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 0 1 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  docc = [ 5 0 1 2 ]
  nbasis = 317

  Molecular formula H2Si

  MPQC options:
    matrixkit     = 
    filename      = basis2_sih2scfpc4augc2v
    restart_file  = basis2_sih2scfpc4augc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 13356928 bytes
  integral cache = 17836624 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     3
      Maximum orthogonalization residual = 1.80389
      Minimum orthogonalization residual = 0.330238
      nuclear repulsion energy =   10.0729498809

                      2796 integrals
      iter     1 energy = -286.3674397399 delta = 6.84097e-01
                      2787 integrals
      iter     2 energy = -286.6597972932 delta = 1.78080e-01
                      2797 integrals
      iter     3 energy = -286.6643664327 delta = 2.27757e-02
                      2795 integrals
      iter     4 energy = -286.6644994187 delta = 4.95268e-03
                      2797 integrals
      iter     5 energy = -286.6645049747 delta = 9.45339e-04
                      2771 integrals
      iter     6 energy = -286.6645050715 delta = 1.07830e-04
                      2797 integrals
      iter     7 energy = -286.6645050354 delta = 6.79645e-06

      HOMO is     5  A1 =  -0.228843
      LUMO is     2  B1 =   0.220710

      total scf energy = -286.6645050354

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):           108    53    66    90
        Maximum orthogonalization residual = 9.73573
        Minimum orthogonalization residual = 3.38838e-06
        The number of electrons in the projected density = 15.9773

  nuclear repulsion energy =   10.0729498809

             633990850 integrals
  iter     1 energy = -289.7865026767 delta = 3.16696e-02
             646306039 integrals
  iter     2 energy = -290.0215639328 delta = 1.55538e-02
             642057000 integrals
  iter     3 energy = -290.0290855035 delta = 1.64773e-03
             660089518 integrals
  iter     4 energy = -290.0295801848 delta = 3.44222e-04
             646169110 integrals
  iter     5 energy = -290.0296993844 delta = 1.92353e-04
             637237661 integrals
  iter     6 energy = -290.0297062873 delta = 4.54084e-05
             669264477 integrals
  iter     7 energy = -290.0297065833 delta = 6.66893e-06
             643374554 integrals
  iter     8 energy = -290.0297066083 delta = 2.03235e-06
             672851880 integrals
  iter     9 energy = -290.0297066088 delta = 2.37397e-07
             645664073 integrals
  iter    10 energy = -290.0297066089 delta = 1.12751e-07
             640154228 integrals
  iter    11 energy = -290.0297066089 delta = 3.51664e-08

  HOMO is     5  A1 =  -0.336139
  LUMO is     2  B1 =  -0.003252

  total scf energy = -290.0297066089

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Si  -0.0000000000   0.0000000000  -0.0004827518
       2   H   0.0000000000   0.0001853328   0.0002413759
       3   H   0.0000000000  -0.0001853328   0.0002413759
Value of the MolecularEnergy: -290.0297066089


  Gradient of the MolecularEnergy:
      1   -0.0004473763
      2    0.0000074969

  Function Parameters:
    value_accuracy    = 2.670920e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.670920e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Si
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Si [    0.0000000000     0.0000000000     0.0200000000]
         2     H [    0.0000000000    -1.1000000000    -1.0100000000]
         3     H [    0.0000000000     1.1000000000    -1.0100000000]
      }
    )
    Atomic Masses:
       27.97693    1.00783    1.00783

    Bonds:
      STRE       s1     1.50695    1    2         Si-H
      STRE       s2     1.50695    1    3         Si-H
    Bends:
      BEND       b1    93.76456    2    1    3      H-Si-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 317
    nshell = 79
    nprim  = 137
    name = "pc-4-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1   Si    0.697120  5.670773  7.612821  0.018476  0.000256  0.000395  0.000159
      2    H   -0.348560  1.334484  0.011622  0.001362  0.000785  0.000307
      3    H   -0.348560  1.334484  0.011622  0.001362  0.000785  0.000307

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 8
    docc = [ 5 0 1 2 ]

  The following keywords in "basis2_sih2scfpc4augc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU    Wall
mpqc:                         4335.84 4335.74
  NAO:                           2.12    2.13
  calc:                       4333.61 4333.50
    compute gradient:         1135.70 1135.67
      nuc rep:                   0.00    0.00
      one electron gradient:     4.43    4.44
      overlap gradient:          1.13    1.12
      two electron gradient:  1130.14 1130.11
        contribution:         1114.39 1114.37
          start thread:       1114.36 1114.33
          stop thread:           0.00    0.00
        setup:                  15.75   15.74
    vector:                   3197.91 3197.83
      density:                   0.06    0.08
      evals:                     0.44    0.42
      extrap:                    0.28    0.30
      fock:                   3194.11 3194.03
        accum:                   0.00    0.00
        ao_gmat:              3188.84 3188.78
          start thread:       3188.84 3188.77
          stop thread:           0.00    0.00
        init pmax:               0.03    0.01
        local data:              0.33    0.33
        setup:                   1.99    2.01
        sum:                     0.00    0.00
        symm:                    2.51    2.48
      vector:                    0.04    0.03
        density:                 0.00    0.00
        evals:                   0.00    0.00
        extrap:                  0.00    0.00
        fock:                    0.02    0.02
          accum:                 0.00    0.00
          ao_gmat:               0.01    0.01
            start thread:        0.01    0.01
            stop thread:         0.00    0.00
          init pmax:             0.00    0.00
          local data:            0.00    0.00
          setup:                 0.00    0.00
          sum:                   0.00    0.00
          symm:                  0.01    0.01
  input:                         0.10    0.11

  End Time: Sun Jan  9 20:03:09 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfpc4augc2v.qci0000644001335200001440000000432510250460736023726 0ustar  cljanssuserssih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

state:
1
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
auxbasis:

docc:
5,0,1,2
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

nah:
  Na 0 0  0.90
  H  0 0 -0.90

socc:
auto
fzv:

test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
label:
basis set test series 2
molecule:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

fixed:

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

followed:

alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

fzc:

basis:
pc-4-aug
method:
scf
restart:
no
grid:
default
frequencies:
no
checkpoint:
no
ar:
  Ar 0 0 0

gradient:
yes
symmetry:
c2v
test_method:
scf
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfpc4c2v.in0000644001335200001440000000302310250460736023055 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Si     [     0.000000000000     0.000000000000     0.020000000000 ]
     H     [     0.000000000000    -1.100000000000    -1.010000000000 ]
     H     [     0.000000000000     1.100000000000    -1.010000000000 ]
  }
)
% basis set specification
basis: (
  name = "pc-4"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 5 0 1 2 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 5 0 1 2 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfpc4c2v.out0000644001335200001440000002131310250460736023260 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n119
  Start Time: Sun Jan  9 18:49:40 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-4.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 0 1 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  docc = [ 5 0 1 2 ]
  nbasis = 231

  Molecular formula H2Si

  MPQC options:
    matrixkit     = 
    filename      = basis2_sih2scfpc4c2v
    restart_file  = basis2_sih2scfpc4c2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 13124488 bytes
  integral cache = 18446776 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     3
      Maximum orthogonalization residual = 1.80389
      Minimum orthogonalization residual = 0.330238
      nuclear repulsion energy =   10.0729498809

                      2796 integrals
      iter     1 energy = -286.3674397399 delta = 6.84097e-01
                      2787 integrals
      iter     2 energy = -286.6597972932 delta = 1.78080e-01
                      2797 integrals
      iter     3 energy = -286.6643664327 delta = 2.27757e-02
                      2795 integrals
      iter     4 energy = -286.6644994187 delta = 4.95268e-03
                      2797 integrals
      iter     5 energy = -286.6645049747 delta = 9.45339e-04
                      2771 integrals
      iter     6 energy = -286.6645050715 delta = 1.07830e-04
                      2797 integrals
      iter     7 energy = -286.6645050354 delta = 6.79645e-06

      HOMO is     5  A1 =  -0.228843
      LUMO is     2  B1 =   0.220710

      total scf energy = -286.6645050354

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):            81    37    47    66
        Maximum orthogonalization residual = 8.10017
        Minimum orthogonalization residual = 6.87265e-05
        The number of electrons in the projected density = 15.9772

  nuclear repulsion energy =   10.0729498809

             167323835 integrals
  iter     1 energy = -289.7871387845 delta = 3.75966e-02
             172436089 integrals
  iter     2 energy = -290.0215449472 delta = 1.02293e-02
             170428435 integrals
  iter     3 energy = -290.0289980298 delta = 1.43439e-03
             179443684 integrals
  iter     4 energy = -290.0295441070 delta = 4.03543e-04
             172343816 integrals
  iter     5 energy = -290.0296686844 delta = 2.71551e-04
             182953576 integrals
  iter     6 energy = -290.0296726907 delta = 3.90311e-05
             168600834 integrals
  iter     7 energy = -290.0296729709 delta = 8.77499e-06
             186338361 integrals
  iter     8 energy = -290.0296729925 delta = 3.08289e-06
             166057901 integrals
  iter     9 energy = -290.0296729929 delta = 3.89150e-07
             188692889 integrals
  iter    10 energy = -290.0296729929 delta = 9.87357e-08
             170050352 integrals
  iter    11 energy = -290.0296729929 delta = 1.79395e-08

  HOMO is     5  A1 =  -0.336111
  LUMO is     2  B1 =  -0.001879

  total scf energy = -290.0296729929

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Si  -0.0000000000  -0.0000000000  -0.0005084264
       2   H   0.0000000000   0.0001848005   0.0002542132
       3   H   0.0000000000  -0.0001848005   0.0002542132
Value of the MolecularEnergy: -290.0296729929


  Gradient of the MolecularEnergy:
      1   -0.0004669866
      2    0.0000303996

  Function Parameters:
    value_accuracy    = 7.603626e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.603626e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Si
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Si [    0.0000000000     0.0000000000     0.0200000000]
         2     H [    0.0000000000    -1.1000000000    -1.0100000000]
         3     H [    0.0000000000     1.1000000000    -1.0100000000]
      }
    )
    Atomic Masses:
       27.97693    1.00783    1.00783

    Bonds:
      STRE       s1     1.50695    1    2         Si-H
      STRE       s2     1.50695    1    3         Si-H
    Bends:
      BEND       b1    93.76456    2    1    3      H-Si-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 231
    nshell = 63
    nprim  = 121
    name = "pc-4"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1   Si    0.696593  5.670879  7.613926  0.017708  0.000271  0.000359  0.000266
      2    H   -0.348297  1.334558  0.011768  0.001534  0.000436  0.000001
      3    H   -0.348297  1.334558  0.011768  0.001534  0.000436  0.000001

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 8
    docc = [ 5 0 1 2 ]

  The following keywords in "basis2_sih2scfpc4c2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU    Wall
mpqc:                         1133.32 1133.29
  NAO:                           0.97    0.97
  calc:                       1132.26 1132.23
    compute gradient:          295.05  295.04
      nuc rep:                   0.00    0.00
      one electron gradient:     1.86    1.86
      overlap gradient:          0.50    0.50
      two electron gradient:   292.69  292.67
        contribution:          285.41  285.39
          start thread:        285.38  285.37
          stop thread:           0.00    0.00
        setup:                   7.28    7.28
    vector:                    837.21  837.19
      density:                   0.04    0.04
      evals:                     0.19    0.18
      extrap:                    0.12    0.14
      fock:                    835.28  835.27
        accum:                   0.00    0.00
        ao_gmat:               832.53  832.50
          start thread:        832.53  832.49
          stop thread:           0.00    0.00
        init pmax:               0.00    0.01
        local data:              0.17    0.17
        setup:                   1.06    1.07
        sum:                     0.00    0.00
        symm:                    1.29    1.30
      vector:                    0.04    0.03
        density:                 0.00    0.00
        evals:                   0.00    0.00
        extrap:                  0.00    0.00
        fock:                    0.03    0.02
          accum:                 0.00    0.00
          ao_gmat:               0.01    0.01
            start thread:        0.01    0.01
            stop thread:         0.00    0.00
          init pmax:             0.00    0.00
          local data:            0.00    0.00
          setup:                 0.01    0.00
          sum:                   0.00    0.00
          symm:                  0.01    0.01
  input:                         0.09    0.08

  End Time: Sun Jan  9 19:08:34 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfpc4c2v.qci0000644001335200001440000000432110250460736023225 0ustar  cljanssuserssih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

state:
1
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
auxbasis:

docc:
5,0,1,2
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

nah:
  Na 0 0  0.90
  H  0 0 -0.90

socc:
auto
fzv:

test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
label:
basis set test series 2
molecule:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

fixed:

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

followed:

alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

fzc:

basis:
pc-4
method:
scf
restart:
no
grid:
default
frequencies:
no
checkpoint:
no
ar:
  Ar 0 0 0

gradient:
yes
symmetry:
c2v
test_method:
scf
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

optimize:
no
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfsto2gc2v.in0000644001335200001440000000302510250460736023427 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Si     [     0.000000000000     0.000000000000     0.020000000000 ]
     H     [     0.000000000000    -1.100000000000    -1.010000000000 ]
     H     [     0.000000000000     1.100000000000    -1.010000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-2G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 5 0 1 2 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 5 0 1 2 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfsto2gc2v.out0000644001335200001440000002003410250460736023627 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n68
  Start Time: Sun Jan  9 18:49:41 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-2g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 0 1 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  docc = [ 5 0 1 2 ]
  nbasis = 11

  Molecular formula H2Si

  MPQC options:
    matrixkit     = 
    filename      = basis2_sih2scfsto2gc2v
    restart_file  = basis2_sih2scfsto2gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 13487 bytes
  integral cache = 31985457 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     3
      Maximum orthogonalization residual = 1.80389
      Minimum orthogonalization residual = 0.330238
      nuclear repulsion energy =   10.0729498809

                      2796 integrals
      iter     1 energy = -286.3674397399 delta = 6.84097e-01
                      2787 integrals
      iter     2 energy = -286.6597972932 delta = 1.78080e-01
                      2797 integrals
      iter     3 energy = -286.6643664327 delta = 2.27757e-02
                      2795 integrals
      iter     4 energy = -286.6644994187 delta = 4.95268e-03
                      2797 integrals
      iter     5 energy = -286.6645049747 delta = 9.45339e-04
                      2771 integrals
      iter     6 energy = -286.6645050715 delta = 1.07830e-04
                      2797 integrals
      iter     7 energy = -286.6645050354 delta = 6.79645e-06

      HOMO is     5  A1 =  -0.228843
      LUMO is     2  B1 =   0.220710

      total scf energy = -286.6645050354

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):             6     0     2     3
        Maximum orthogonalization residual = 1.84429
        Minimum orthogonalization residual = 0.27567
        The number of electrons in the projected density = 15.8683

  nuclear repulsion energy =   10.0729498809

                  2797 integrals
  iter     1 energy = -278.6271420890 delta = 6.86206e-01
                  2797 integrals
  iter     2 energy = -278.6357686673 delta = 3.25030e-02
                  2787 integrals
  iter     3 energy = -278.6359016783 delta = 5.01537e-03
                  2797 integrals
  iter     4 energy = -278.6359109856 delta = 1.14480e-03
                  2791 integrals
  iter     5 energy = -278.6359111289 delta = 1.32483e-04
                  2797 integrals
  iter     6 energy = -278.6359110581 delta = 9.26579e-06
                  2797 integrals
  iter     7 energy = -278.6359110581 delta = 3.23372e-07
                  2797 integrals
  iter     8 energy = -278.6359110581 delta = 2.93065e-08

  HOMO is     5  A1 =  -0.271761
  LUMO is     2  B1 =   0.113368

  total scf energy = -278.6359110581

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Si  -0.0000000000  -0.0000000000  -0.0011761603
       2   H   0.0000000000  -0.0011077595   0.0005880802
       3   H   0.0000000000   0.0011077595   0.0005880802
Value of the MolecularEnergy: -278.6359110581


  Gradient of the MolecularEnergy:
      1   -0.0004621561
      2    0.0033958974

  Function Parameters:
    value_accuracy    = 1.581936e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.581936e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Si
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Si [    0.0000000000     0.0000000000     0.0200000000]
         2     H [    0.0000000000    -1.1000000000    -1.0100000000]
         3     H [    0.0000000000     1.1000000000    -1.0100000000]
      }
    )
    Atomic Masses:
       27.97693    1.00783    1.00783

    Bonds:
      STRE       s1     1.50695    1    2         Si-H
      STRE       s2     1.50695    1    3         Si-H
    Bends:
      BEND       b1    93.76456    2    1    3      H-Si-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 11
    nshell = 5
    nprim  = 10
    name = "STO-2G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Si    0.368124  5.738376  7.893500
      2    H   -0.184062  1.184062
      3    H   -0.184062  1.184062

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 8
    docc = [ 5 0 1 2 ]

  The following keywords in "basis2_sih2scfsto2gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.13 0.13
  NAO:                        0.01 0.01
  calc:                       0.08 0.08
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.07 0.07
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.01
      fock:                   0.00 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01
      vector:                 0.03 0.03
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.03 0.02
          accum:              0.00 0.00
          ao_gmat:            0.02 0.01
            start thread:     0.02 0.01
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.01 0.01
  input:                      0.04 0.04

  End Time: Sun Jan  9 18:49:41 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfsto2gc2v.qci0000644001335200001440000000420710250460736023600 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
5,0,1,2
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
STO-2G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfsto3gc2v.in0000644001335200001440000000302510250460736023430 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Si     [     0.000000000000     0.000000000000     0.020000000000 ]
     H     [     0.000000000000    -1.100000000000    -1.010000000000 ]
     H     [     0.000000000000     1.100000000000    -1.010000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 5 0 1 2 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 5 0 1 2 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfsto3gc2v.out0000644001335200001440000001644310250460736023641 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n68
  Start Time: Sun Jan  9 18:49:42 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 0 1 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  docc = [ 5 0 1 2 ]
  nbasis = 11

  Molecular formula H2Si

  MPQC options:
    matrixkit     = 
    filename      = basis2_sih2scfsto3gc2v
    restart_file  = basis2_sih2scfsto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 20487 bytes
  integral cache = 31978457 bytes
  Using symmetric orthogonalization.
  n(basis):             6     0     2     3
  Maximum orthogonalization residual = 1.80389
  Minimum orthogonalization residual = 0.330238
  Using symmetric orthogonalization.
  n(basis):             6     0     2     3
  Maximum orthogonalization residual = 1.80389
  Minimum orthogonalization residual = 0.330238
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      Starting from core Hamiltonian guess

      nuclear repulsion energy =   10.0729498809

                      2796 integrals
      iter     1 energy = -286.3674397399 delta = 6.84097e-01
                      2787 integrals
      iter     2 energy = -286.6597972932 delta = 1.78080e-01
                      2797 integrals
      iter     3 energy = -286.6643664327 delta = 2.27757e-02
                      2795 integrals
      iter     4 energy = -286.6644994187 delta = 4.95268e-03
                      2797 integrals
      iter     5 energy = -286.6645049747 delta = 9.45339e-04
                      2771 integrals
      iter     6 energy = -286.6645050715 delta = 1.07830e-04
                      2797 integrals
      iter     7 energy = -286.6645050354 delta = 6.79645e-06

      HOMO is     5  A1 =  -0.228843
      LUMO is     2  B1 =   0.220710

      total scf energy = -286.6645050354

  nuclear repulsion energy =   10.0729498809

                  2797 integrals
  iter     1 energy = -286.6645050354 delta = 6.89270e-01
                  2797 integrals
  iter     2 energy = -286.6645050354 delta = 2.80730e-09

  HOMO is     5  A1 =  -0.228844
  LUMO is     2  B1 =   0.220710

  total scf energy = -286.6645050354

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Si  -0.0000000000   0.0000000000   0.0253159352
       2   H   0.0000000000  -0.0199269089  -0.0126579676
       3   H   0.0000000000   0.0199269089  -0.0126579676
Value of the MolecularEnergy: -286.6645050354


  Gradient of the MolecularEnergy:
      1    0.0275707888
      2    0.0217184027

  Function Parameters:
    value_accuracy    = 1.036689e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.036689e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Si
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Si [    0.0000000000     0.0000000000     0.0200000000]
         2     H [    0.0000000000    -1.1000000000    -1.0100000000]
         3     H [    0.0000000000     1.1000000000    -1.0100000000]
      }
    )
    Atomic Masses:
       27.97693    1.00783    1.00783

    Bonds:
      STRE       s1     1.50695    1    2         Si-H
      STRE       s2     1.50695    1    3         Si-H
    Bends:
      BEND       b1    93.76456    2    1    3      H-Si-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 11
    nshell = 5
    nprim  = 15
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Si    0.650548  5.749151  7.600301
      2    H   -0.325274  1.325274
      3    H   -0.325274  1.325274

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 8
    docc = [ 5 0 1 2 ]

  The following keywords in "basis2_sih2scfsto3gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.13 0.13
  NAO:                        0.01 0.01
  calc:                       0.07 0.07
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.05 0.05
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
      vector:                 0.03 0.03
        density:              0.00 0.00
        evals:                0.01 0.00
        extrap:               0.00 0.00
        fock:                 0.01 0.02
          accum:              0.00 0.00
          ao_gmat:            0.00 0.01
            start thread:     0.00 0.01
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.01
  input:                      0.05 0.05

  End Time: Sun Jan  9 18:49:42 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfsto3gc2v.qci0000644001335200001440000000420710250460736023601 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
5,0,1,2
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
STO-3G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfsto3gsc2v.in0000644001335200001440000000302610250460736023614 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Si     [     0.000000000000     0.000000000000     0.020000000000 ]
     H     [     0.000000000000    -1.100000000000    -1.010000000000 ]
     H     [     0.000000000000     1.100000000000    -1.010000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 5 0 1 2 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 5 0 1 2 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfsto3gsc2v.out0000644001335200001440000002021510250460736024014 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n68
  Start Time: Sun Jan  9 18:49:42 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-3gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 0 1 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  docc = [ 5 0 1 2 ]
  nbasis = 16

  Molecular formula H2Si

  MPQC options:
    matrixkit     = 
    filename      = basis2_sih2scfsto3gsc2v
    restart_file  = basis2_sih2scfsto3gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 112253 bytes
  integral cache = 31885571 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     3
      Maximum orthogonalization residual = 1.80389
      Minimum orthogonalization residual = 0.330238
      nuclear repulsion energy =   10.0729498809

                      2796 integrals
      iter     1 energy = -286.3674397399 delta = 6.84097e-01
                      2787 integrals
      iter     2 energy = -286.6597972932 delta = 1.78080e-01
                      2797 integrals
      iter     3 energy = -286.6643664327 delta = 2.27757e-02
                      2795 integrals
      iter     4 energy = -286.6644994187 delta = 4.95268e-03
                      2797 integrals
      iter     5 energy = -286.6645049747 delta = 9.45339e-04
                      2771 integrals
      iter     6 energy = -286.6645050715 delta = 1.07830e-04
                      2797 integrals
      iter     7 energy = -286.6645050354 delta = 6.79645e-06

      HOMO is     5  A1 =  -0.228843
      LUMO is     2  B1 =   0.220710

      total scf energy = -286.6645050354

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):             8     1     3     4
        Maximum orthogonalization residual = 1.83366
        Minimum orthogonalization residual = 0.297673
        The number of electrons in the projected density = 16

  nuclear repulsion energy =   10.0729498809

                  9347 integrals
  iter     1 energy = -286.6645050354 delta = 4.80166e-01
                 11522 integrals
  iter     2 energy = -286.6973537489 delta = 2.00698e-02
                 11345 integrals
  iter     3 energy = -286.6988017260 delta = 5.01182e-03
                 11522 integrals
  iter     4 energy = -286.6988558668 delta = 1.03760e-03
                 11333 integrals
  iter     5 energy = -286.6988570338 delta = 1.60715e-04
                 11522 integrals
  iter     6 energy = -286.6988571401 delta = 2.76500e-05
                 11215 integrals
  iter     7 energy = -286.6988571491 delta = 4.19972e-06
                 11522 integrals
  iter     8 energy = -286.6988571405 delta = 4.88446e-07
                 11187 integrals
  iter     9 energy = -286.6988571406 delta = 8.34177e-08

  HOMO is     5  A1 =  -0.234685
  LUMO is     2  B1 =   0.230764

  total scf energy = -286.6988571406

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Si  -0.0000000000  -0.0000000000   0.0267124209
       2   H   0.0000000000  -0.0210469530  -0.0133562105
       3   H   0.0000000000   0.0210469530  -0.0133562105
Value of the MolecularEnergy: -286.6988571406


  Gradient of the MolecularEnergy:
      1    0.0291000440
      2    0.0229615596

  Function Parameters:
    value_accuracy    = 9.189877e-09 (1.000000e-08) (computed)
    gradient_accuracy = 9.189877e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Si
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Si [    0.0000000000     0.0000000000     0.0200000000]
         2     H [    0.0000000000    -1.1000000000    -1.0100000000]
         3     H [    0.0000000000     1.1000000000    -1.0100000000]
      }
    )
    Atomic Masses:
       27.97693    1.00783    1.00783

    Bonds:
      STRE       s1     1.50695    1    2         Si-H
      STRE       s2     1.50695    1    3         Si-H
    Bends:
      BEND       b1    93.76456    2    1    3      H-Si-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 16
    nshell = 6
    nprim  = 16
    name = "STO-3G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Si    0.720110  5.740450  7.508623  0.030818
      2    H   -0.360055  1.360055
      3    H   -0.360055  1.360055

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 8
    docc = [ 5 0 1 2 ]

  The following keywords in "basis2_sih2scfsto3gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.19 0.18
  NAO:                        0.00 0.01
  calc:                       0.13 0.13
    compute gradient:         0.03 0.03
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.03 0.02
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.02 0.01
    vector:                   0.10 0.10
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.03 0.01
      fock:                   0.02 0.04
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01
      vector:                 0.04 0.03
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.03 0.02
          accum:              0.00 0.00
          ao_gmat:            0.01 0.01
            start thread:     0.01 0.01
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.01 0.00
          sum:                0.00 0.00
          symm:               0.01 0.01
  input:                      0.05 0.04

  End Time: Sun Jan  9 18:49:42 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfsto3gsc2v.qci0000644001335200001440000000421010250460736023756 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
5,0,1,2
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
STO-3G*
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfsto6gc2v.in0000644001335200001440000000302510250460736023433 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: basis set test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Si     [     0.000000000000     0.000000000000     0.020000000000 ]
     H     [     0.000000000000    -1.100000000000    -1.010000000000 ]
     H     [     0.000000000000     1.100000000000    -1.010000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-6G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 5 0 1 2 ]
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 5 0 1 2 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfsto6gc2v.out0000644001335200001440000001770210250460736023643 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n68
  Start Time: Sun Jan  9 18:49:42 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-6g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 0 1 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  docc = [ 5 0 1 2 ]
  nbasis = 11

  Molecular formula H2Si

  MPQC options:
    matrixkit     = 
    filename      = basis2_sih2scfsto6gc2v
    restart_file  = basis2_sih2scfsto6gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 58287 bytes
  integral cache = 31940657 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     3
      Maximum orthogonalization residual = 1.80389
      Minimum orthogonalization residual = 0.330238
      nuclear repulsion energy =   10.0729498809

                      2796 integrals
      iter     1 energy = -286.3674397399 delta = 6.84097e-01
                      2787 integrals
      iter     2 energy = -286.6597972932 delta = 1.78080e-01
                      2797 integrals
      iter     3 energy = -286.6643664327 delta = 2.27757e-02
                      2795 integrals
      iter     4 energy = -286.6644994187 delta = 4.95268e-03
                      2797 integrals
      iter     5 energy = -286.6645049747 delta = 9.45339e-04
                      2771 integrals
      iter     6 energy = -286.6645050715 delta = 1.07830e-04
                      2797 integrals
      iter     7 energy = -286.6645050354 delta = 6.79645e-06

      HOMO is     5  A1 =  -0.228843
      LUMO is     2  B1 =   0.220710

      total scf energy = -286.6645050354

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):             6     0     2     3
        Maximum orthogonalization residual = 1.80674
        Minimum orthogonalization residual = 0.330646
        The number of electrons in the projected density = 15.9944

  nuclear repulsion energy =   10.0729498809

                  2797 integrals
  iter     1 energy = -288.9525485140 delta = 6.90284e-01
                  2797 integrals
  iter     2 energy = -288.9527597384 delta = 2.41171e-03
                  2775 integrals
  iter     3 energy = -288.9527624536 delta = 5.13340e-04
                  2797 integrals
  iter     4 energy = -288.9527628964 delta = 1.88205e-04
                  2771 integrals
  iter     5 energy = -288.9527628857 delta = 3.30965e-05
                  2797 integrals
  iter     6 energy = -288.9527629008 delta = 2.83100e-06
                  2797 integrals
  iter     7 energy = -288.9527629008 delta = 4.23254e-08

  HOMO is     5  A1 =  -0.228964
  LUMO is     2  B1 =   0.221071

  total scf energy = -288.9527629008

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  Si  -0.0000000000   0.0000000000   0.0288926404
       2   H   0.0000000000  -0.0214213080  -0.0144463202
       3   H   0.0000000000   0.0214213080  -0.0144463202
Value of the MolecularEnergy: -288.9527629008


  Gradient of the MolecularEnergy:
      1    0.0309342232
      2    0.0219255423

  Function Parameters:
    value_accuracy    = 4.539184e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.539184e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Si
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Si [    0.0000000000     0.0000000000     0.0200000000]
         2     H [    0.0000000000    -1.1000000000    -1.0100000000]
         3     H [    0.0000000000     1.1000000000    -1.0100000000]
      }
    )
    Atomic Masses:
       27.97693    1.00783    1.00783

    Bonds:
      STRE       s1     1.50695    1    2         Si-H
      STRE       s2     1.50695    1    3         Si-H
    Bends:
      BEND       b1    93.76456    2    1    3      H-Si-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 11
    nshell = 5
    nprim  = 30
    name = "STO-6G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Si    0.664238  5.743350  7.592412
      2    H   -0.332119  1.332119
      3    H   -0.332119  1.332119

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 8
    docc = [ 5 0 1 2 ]

  The following keywords in "basis2_sih2scfsto6gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.49 0.50
  NAO:                        0.00 0.01
  calc:                       0.44 0.43
    compute gradient:         0.21 0.20
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.19 0.19
        contribution:         0.08 0.07
          start thread:       0.08 0.07
          stop thread:        0.00 0.00
        setup:                0.11 0.12
    vector:                   0.23 0.23
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.16 0.16
        accum:                0.00 0.00
        ao_gmat:              0.14 0.14
          start thread:       0.14 0.14
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.01
      vector:                 0.03 0.03
        density:              0.01 0.00
        evals:                0.00 0.00
        extrap:               0.01 0.00
        fock:                 0.01 0.02
          accum:              0.00 0.00
          ao_gmat:            0.00 0.01
            start thread:     0.00 0.01
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.01
  input:                      0.05 0.06

  End Time: Sun Jan  9 18:49:43 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/basis2_sih2scfsto6gc2v.qci0000644001335200001440000000420710250460736023604 0ustar  cljanssuserstest_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z

method:
scf
followed:

fzv:

fixed:

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c2v d2h  c2v  c2v  cs  c2v c2v d2h
alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

label:
basis set test series 2
gradient:
yes
socc:
auto
test_molecule_docc:
-   -     -   5,0,1,2 - -   -   -
state:
1
optimize:
no
docc:
5,0,1,2
fzc:

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

molecule:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

grid:
default
test_molecule:
nah mgh2 alh  sih2 ph3 h2s hcl ar
mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

ar:
  Ar 0 0 0

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

basis:
STO-6G
checkpoint:
no
nah:
  Na 0 0  0.90
  H  0 0 -0.90

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/ccacints_scfccpvdzc2varraycints.in0000644001335200001440000000272710267552526025617 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: cca integrals test
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
% using cca integrals
integrals: (
  integral_buffer = array
  integral_package = cints
  evaluator_factory = MPQC.IntegralEvaluatorFactory
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  do_cca = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    integrals = $:integrals
    total_charge = 0
    multiplicity = 1
    print_npa = yes
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ccacints_scfccpvdzc2varraycints.out0000644001335200001440000001623110276144764026014 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       jpkenny@kenny-laptop
  Start Time: Tue Aug  9 08:18:03 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Initializing CCA framework with args: 
  --path /home/jpkenny/src/mpqc-clean/mpqc.install/lib/cca --load MPQC.IntegralEvaluatorFactory

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/basis/cc-pvdz.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  Using symmetric orthogonalization.
  n(basis):            11     2     7     4
  Maximum orthogonalization residual = 3.66509
  Minimum orthogonalization residual = 0.0352018
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  docc = [ 3 0 1 1 ]
  nbasis = 24

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = run/ccacints_scfccpvdzc2varraycints
    restart_file  = run/ccacints_scfccpvdzc2varraycints.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  nuclear repulsion energy =    9.1571164588

  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  integral intermediate storage = 0 bytes
  integral cache = 31995200 bytes
                 31972 integrals
  iter     1 energy =  -74.7507108079 delta = 1.47156e-01
                 31972 integrals
  iter     2 energy =  -75.9752762810 delta = 6.29548e-02
                 31972 integrals
  iter     3 energy =  -76.0157255870 delta = 1.87598e-02
                 31972 integrals
  iter     4 energy =  -76.0251112236 delta = 7.46954e-03
                 31972 integrals
  iter     5 energy =  -76.0258526909 delta = 2.37050e-03
                 31972 integrals
  iter     6 energy =  -76.0258864380 delta = 5.94743e-04
                 31972 integrals
  iter     7 energy =  -76.0258881668 delta = 1.40949e-04
                 31972 integrals
  iter     8 energy =  -76.0258882358 delta = 2.74312e-05
                 31972 integrals
  iter     9 energy =  -76.0258882401 delta = 6.83550e-06
                 31972 integrals
  iter    10 energy =  -76.0258882403 delta = 1.50522e-06

  HOMO is     1  B2 =  -0.491067
  LUMO is     4  A1 =   0.185922

  total scf energy =  -76.0258882403

  Value of the MolecularEnergy:  -76.0258882403

  Function Parameters:
    value_accuracy    = 2.174657e-07 (1.000000e-06) (computed)
    gradient_accuracy = 0.000000e+00 (1.000000e-06)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3693729440]
         2     H [    0.7839758990     0.0000000000    -0.1846864720]
         3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.96000    1    2         O-H
      STRE       s2     0.96000    1    3         O-H
    Bends:
      BEND       b1   109.50000    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  Electronic basis:
    GaussianBasisSet:
      nbasis = 24
      nshell = 11
      nprim  = 24
      name = "cc-pVDZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    O   -0.925308  3.750181  5.167448  0.007678
      2    H    0.462654  0.532533  0.004813
      3    H    0.462654  0.532533  0.004813

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "/home/jpkenny/src/mpqc-clean/mpqc/src/bin/mpqc/validate/ref/ccacints_scfccpvdzc2varraycints.in" were ignored:
    mpqc:mole:multiplicity

                          CPU Wall
mpqc:                    3.71 4.26
  NAO:                   0.04 0.04
  calc:                  2.95 3.14
    vector:              2.95 3.14
      density:           0.00 0.00
      evals:             0.01 0.01
      extrap:            0.02 0.02
      fock:              2.29 2.37
        accum:           0.00 0.00
        ao_gmat:         2.15 2.25
          start thread:  2.15 2.25
          stop thread:   0.00 0.00
        init pmax:       0.00 0.00
        local data:      0.01 0.01
        setup:           0.06 0.05
        sum:             0.00 0.00
        symm:            0.07 0.06
  input:                 0.72 1.08

  End Time: Tue Aug  9 08:18:07 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ccacints_scfccpvdzc2varraycints.qci0000644001335200001440000000100210267545555025752 0ustar  cljanssusersfixed:

test_symmetry:
c2v
followed:

state:
1
do_cca:
yes
fzc:

basis:
cc-pVDZ
integral_buffer:
array
method:
scf
auxbasis:

test_integral_package:
cints
test_calc:
energy
restart:
no
grid:
default
test_integral_buffer:
opaque array
frequencies:
no
docc:
auto
test_basis:
cc-pVDZ
checkpoint:
no
symmetry:
c2v
socc:
auto
fzv:

test_method:
scf
integral_package:
cints
label:
cca integrals test
optimize:
no
molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

mpqc-2.3.1/src/bin/mpqc/validate/ref/ccacints_scfccpvdzc2vopaquecints.in0000644001335200001440000000273010267552527025766 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: cca integrals test
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
% using cca integrals
integrals: (
  integral_buffer = opaque
  integral_package = cints
  evaluator_factory = MPQC.IntegralEvaluatorFactory
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  do_cca = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    integrals = $:integrals
    total_charge = 0
    multiplicity = 1
    print_npa = yes
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ccacints_scfccpvdzc2vopaquecints.out0000644001335200001440000001623410276144765026174 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       jpkenny@kenny-laptop
  Start Time: Tue Aug  9 08:18:08 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Initializing CCA framework with args: 
  --path /home/jpkenny/src/mpqc-clean/mpqc.install/lib/cca --load MPQC.IntegralEvaluatorFactory

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/basis/cc-pvdz.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  Using symmetric orthogonalization.
  n(basis):            11     2     7     4
  Maximum orthogonalization residual = 3.66509
  Minimum orthogonalization residual = 0.0352018
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  docc = [ 3 0 1 1 ]
  nbasis = 24

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = run/ccacints_scfccpvdzc2vopaquecints
    restart_file  = run/ccacints_scfccpvdzc2vopaquecints.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  nuclear repulsion energy =    9.1571164588

  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  integral intermediate storage = 0 bytes
  integral cache = 31995200 bytes
                 31972 integrals
  iter     1 energy =  -74.7507108079 delta = 1.47156e-01
                 31972 integrals
  iter     2 energy =  -75.9752762810 delta = 6.29548e-02
                 31972 integrals
  iter     3 energy =  -76.0157255870 delta = 1.87598e-02
                 31972 integrals
  iter     4 energy =  -76.0251112236 delta = 7.46954e-03
                 31972 integrals
  iter     5 energy =  -76.0258526909 delta = 2.37050e-03
                 31972 integrals
  iter     6 energy =  -76.0258864380 delta = 5.94743e-04
                 31972 integrals
  iter     7 energy =  -76.0258881668 delta = 1.40949e-04
                 31972 integrals
  iter     8 energy =  -76.0258882358 delta = 2.74312e-05
                 31972 integrals
  iter     9 energy =  -76.0258882401 delta = 6.83550e-06
                 31972 integrals
  iter    10 energy =  -76.0258882403 delta = 1.50522e-06

  HOMO is     1  B2 =  -0.491067
  LUMO is     4  A1 =   0.185922

  total scf energy =  -76.0258882403

  Value of the MolecularEnergy:  -76.0258882403

  Function Parameters:
    value_accuracy    = 2.174657e-07 (1.000000e-06) (computed)
    gradient_accuracy = 0.000000e+00 (1.000000e-06)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3693729440]
         2     H [    0.7839758990     0.0000000000    -0.1846864720]
         3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.96000    1    2         O-H
      STRE       s2     0.96000    1    3         O-H
    Bends:
      BEND       b1   109.50000    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  Electronic basis:
    GaussianBasisSet:
      nbasis = 24
      nshell = 11
      nprim  = 24
      name = "cc-pVDZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    O   -0.925308  3.750181  5.167448  0.007678
      2    H    0.462654  0.532533  0.004813
      3    H    0.462654  0.532533  0.004813

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "/home/jpkenny/src/mpqc-clean/mpqc/src/bin/mpqc/validate/ref/ccacints_scfccpvdzc2vopaquecints.in" were ignored:
    mpqc:mole:multiplicity

                          CPU Wall
mpqc:                    3.65 4.20
  NAO:                   0.04 0.04
  calc:                  2.89 3.07
    vector:              2.89 3.07
      density:           0.01 0.01
      evals:             0.01 0.01
      extrap:            0.04 0.03
      fock:              2.22 2.31
        accum:           0.00 0.00
        ao_gmat:         2.12 2.21
          start thread:  2.12 2.21
          stop thread:   0.00 0.00
        init pmax:       0.00 0.00
        local data:      0.00 0.00
        setup:           0.05 0.05
        sum:             0.00 0.00
        symm:            0.05 0.05
  input:                 0.71 1.08

  End Time: Tue Aug  9 08:18:12 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ccacints_scfccpvdzc2vopaquecints.qci0000644001335200001440000000100310267545555026127 0ustar  cljanssusersfixed:

test_symmetry:
c2v
followed:

state:
1
do_cca:
yes
fzc:

basis:
cc-pVDZ
integral_buffer:
opaque
method:
scf
auxbasis:

test_integral_package:
cints
test_calc:
energy
restart:
no
grid:
default
test_integral_buffer:
opaque array
frequencies:
no
docc:
auto
test_basis:
cc-pVDZ
checkpoint:
no
symmetry:
c2v
socc:
auto
fzv:

test_method:
scf
integral_package:
cints
label:
cca integrals test
optimize:
no
molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

mpqc-2.3.1/src/bin/mpqc/validate/ref/ccafe_h2oscfgradccpvtz0000644001335200001440000000165310271534375023232 0ustar  cljanssusers#!ccaffeine bootstrap file. 
# ------- don't change anything ABOVE this line.-------------
path set %LIBGENERIC%
path append %LIBSC%

repository get-global Chemistry.Chemistry_MoleculeFactory
repository get-global MPQC.Chemistry_QC_ModelFactory
repository get-global MPQC.SimpleDriver

create Chemistry.Chemistry_MoleculeFactory molfactory
create MPQC.Chemistry_QC_ModelFactory mpqcfactory
create MPQC.SimpleDriver driver

connect driver ModelFactory mpqcfactory ModelFactory
connect mpqcfactory MoleculeFactory molfactory MoleculeFactory

parameter mpqcfactory configure basis cc-pVTZ
parameter mpqcfactory configure theory HF
parameter mpqcfactory configure molecule_filename %SCREF%/ccafe_h2o.xyz
parameter driver configure do_gradient true

go driver go

disconnect driver ModelFactory mpqcfactory ModelFactory
disconnect mpqcfactory MoleculeFactory molfactory MoleculeFactory

remove molfactory
remove mpqcfactory
remove driver

exit
mpqc-2.3.1/src/bin/mpqc/validate/ref/ccafe_h2oscfgradccpvtz.out0000654001335200001440000001407610271534377024046 0ustar  cljanssusersmy rank: 0, my pid: 32374
Type: BATCH





Loaded Chemistry.Chemistry_MoleculeFactory NOW  GLOBAL .

Loaded MPQC.Chemistry_QC_ModelFactory NOW  GLOBAL .

Loaded MPQC.SimpleDriver NOW  GLOBAL .


molfactory of type Chemistry.Chemistry_MoleculeFactory 
successfully instantiated

mpqcfactory of type MPQC.Chemistry_QC_ModelFactory 
successfully instantiated

driver of type MPQC.SimpleDriver 
successfully instantiated


driver))))ModelFactory---->ModelFactory((((mpqcfactory
connection made successfully

mpqcfactory))))MoleculeFactory---->MoleculeFactory((((molfactory
connection made successfully


------------------------------------
Instance name: mpqcfactory
Port name: configure
------------------------------------
New parameters:
cc-pVTZ
------------------------------------
updated parameter mpqcfactory configure basis

------------------------------------
Instance name: mpqcfactory
Port name: configure
------------------------------------
New parameters:
HF
------------------------------------
updated parameter mpqcfactory configure theory

------------------------------------
Instance name: mpqcfactory
Port name: configure
------------------------------------
New parameters:
/home/jpkenny/src/mpqc-clean/mpqc/src/bin/mpqc/validate/ref//ccafe_h2o.xyz
------------------------------------
updated parameter mpqcfactory configure molecule_filename

------------------------------------
Instance name: driver
Port name: configure
------------------------------------
New parameters:
true
------------------------------------
updated parameter driver configure do_gradient


  Using ProcMessageGrp for message passing (number of nodes = 1).

SIMPLE CHEMISTRY COMPONENT DRIVER
----------------------------------
SIMPLE DRIVER: getting model factory
SIMPLE DRIVER: getting model
  MoleculeFactory: reading /home/jpkenny/src/mpqc-clean/mpqc/src/bin/mpqc/validate/ref//ccafe_h2o.xyz
  units are bohr
  model input:
  molecule: (
    symmetry = auto
    unit = bohr
    {n atoms geometry } = {
	0	8	[  0  0  0.123932  ]
	1	1	[  0  1.43052  -0.983447  ]
	2	1	[  0  -1.43052  -0.983447  ]
    }
  )
  model:(
    molecule=$:molecule
    basis:(
      name = "cc-pVTZ"
      molecule = $..:molecule
    )
  )

  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/basis/cc-pvtz.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):            23     7    11    17
  Maximum orthogonalization residual = 5.11233
  Minimum orthogonalization residual = 0.00249594
  docc = [ 3 0 1 1 ]
  nbasis = 58
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "bohr"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000     0.0000000000     0.1239321808]
       2     H [   -0.0000000000     1.4305200000    -0.9834468192]
       3     H [   -0.0000000000    -1.4305200000    -0.9834468192]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "bohr"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000     0.0000000000     0.1239321808]
       2     H [   -0.0000000000     1.4305200000    -0.9834468192]
       3     H [   -0.0000000000    -1.4305200000    -0.9834468192]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
SIMPLE DRIVER: getting molecule
SIMPLE DRIVER: Evaluating energy

  SCF::compute: energy accuracy = 1.0000000e-06

  nuclear repulsion energy =    9.1939256843

  integral intermediate storage = 750623 bytes
  integral cache = 31222001 bytes
  Using symmetric orthogonalization.
  n(basis):            23     7    11    17
  Maximum orthogonalization residual = 5.11233
  Minimum orthogonalization residual = 0.00249594
                897487 integrals
  iter     1 energy =  -74.1647121057 delta = 4.28554e-02
                897487 integrals
  iter     2 energy =  -75.9599493303 delta = 2.88858e-02
                897487 integrals
  iter     3 energy =  -76.0323497303 delta = 1.01976e-02
                897487 integrals
  iter     4 energy =  -76.0537141856 delta = 3.97264e-03
                897487 integrals
  iter     5 energy =  -76.0569349333 delta = 1.29257e-03
                897487 integrals
  iter     6 energy =  -76.0571397011 delta = 5.46655e-04
                897487 integrals
  iter     7 energy =  -76.0571604172 delta = 1.95442e-04
                897487 integrals
  iter     8 energy =  -76.0571607458 delta = 1.68734e-05
                897487 integrals
  iter     9 energy =  -76.0571607633 delta = 5.38983e-06

  HOMO is     1  B1 =  -0.504469
  LUMO is     4  A1 =   0.142259

  total scf energy =  -76.0571607633
SIMPLE DRIVER: Evaluating gradient

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    9.1939256843

  integral intermediate storage = 750623 bytes
  integral cache = 31222001 bytes
                897487 integrals
  iter     1 energy =  -76.0571607636 delta = 5.75819e-02
                897487 integrals
  iter     2 energy =  -76.0571607636 delta = 8.10462e-08
                897487 integrals
  iter     3 energy =  -76.0571607636 delta = 3.21706e-08

  HOMO is     1  B1 =  -0.504468
  LUMO is     4  A1 =   0.142260

  total scf energy =  -76.0571607636

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O   0.0000000000  -0.0000000000   0.0241852286
       2   H  -0.0000000000   0.0131994419  -0.0120926143
       3   H  -0.0000000000  -0.0131994419  -0.0120926143
##specific go command successful


driver))))ModelFactory-\ \-ModelFactory((((mpqcfactory
connection broken successfully

mpqcfactory))))MoleculeFactory-\ \-MoleculeFactory((((molfactory
connection broken successfully


remove molfactory

remove mpqcfactory

remove driver



bye!
exit


CCACHEM_RESULTS_DIR environment variable not found,
  don't know where to log results

mpqc-2.3.1/src/bin/mpqc/validate/ref/ccafe_h2oscfgradccpvtz.results0000644001335200001440000000066410272207251024722 0ustar  cljanssusersFINAL GEOMETRY:
         0.000000000         0.000000000         0.123932181
         0.000000000         1.430520000        -0.983446819
         0.000000000        -1.430520000        -0.983446819

FINAL ENERGY:
       -76.057160763

FINAL GRADIENT:
         0.000000000        -0.000000000         0.024185229
        -0.000000000         0.013199442        -0.012092614
        -0.000000000        -0.013199442        -0.012092614

mpqc-2.3.1/src/bin/mpqc/validate/ref/ccafe_h2oscfsto3g.out0000654001335200001440000002365610271534400022725 0ustar  cljanssusersmy rank: 0, my pid: 32375
Type: BATCH





Loaded Chemistry.Chemistry_MoleculeFactory NOW  GLOBAL .

Loaded MPQC.Chemistry_QC_ModelFactory NOW  GLOBAL .

Loaded MPQC.SimpleDriver NOW  GLOBAL .


molfactory of type Chemistry.Chemistry_MoleculeFactory 
successfully instantiated

mpqcfactory of type MPQC.Chemistry_QC_ModelFactory 
successfully instantiated

driver of type MPQC.SimpleDriver 
successfully instantiated


driver))))ModelFactory---->ModelFactory((((mpqcfactory
connection made successfully

mpqcfactory))))MoleculeFactory---->MoleculeFactory((((molfactory
connection made successfully


------------------------------------
Instance name: mpqcfactory
Port name: configure
------------------------------------
New parameters:
STO-3G
------------------------------------
updated parameter mpqcfactory configure basis

------------------------------------
Instance name: mpqcfactory
Port name: configure
------------------------------------
New parameters:
HF
------------------------------------
updated parameter mpqcfactory configure theory

------------------------------------
Instance name: mpqcfactory
Port name: configure
------------------------------------
New parameters:
/home/jpkenny/src/mpqc-clean/mpqc/src/bin/mpqc/validate/ref//ccafe_h2o.xyz
------------------------------------
updated parameter mpqcfactory configure molecule_filename

------------------------------------
Instance name: driver
Port name: configure
------------------------------------
New parameters:
false
------------------------------------
updated parameter driver configure do_gradient


  Using ProcMessageGrp for message passing (number of nodes = 1).

SIMPLE CHEMISTRY COMPONENT DRIVER
----------------------------------
SIMPLE DRIVER: getting model factory
SIMPLE DRIVER: getting model
  MoleculeFactory: reading /home/jpkenny/src/mpqc-clean/mpqc/src/bin/mpqc/validate/ref//ccafe_h2o.xyz
  units are bohr
  model input:
  molecule: (
    symmetry = auto
    unit = bohr
    {n atoms geometry } = {
	0	8	[  0  0  0.123932  ]
	1	1	[  0  1.43052  -0.983447  ]
	2	1	[  0  -1.43052  -0.983447  ]
    }
  )
  model:(
    molecule=$:molecule
    basis:(
      name = "STO-3G"
      molecule = $..:molecule
    )
  )

  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     1     2
  Maximum orthogonalization residual = 1.93072
  Minimum orthogonalization residual = 0.342284
  docc = [ 3 0 1 1 ]
  nbasis = 7
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "bohr"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000     0.0000000000     0.1239321808]
       2     H [   -0.0000000000     1.4305200000    -0.9834468192]
       3     H [   -0.0000000000    -1.4305200000    -0.9834468192]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "bohr"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000     0.0000000000     0.1239321808]
       2     H [   -0.0000000000     1.4305200000    -0.9834468192]
       3     H [   -0.0000000000    -1.4305200000    -0.9834468192]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
SIMPLE DRIVER: getting molecule
SIMPLE DRIVER: Evaluating energy

  SCF::compute: energy accuracy = 1.0000000e-06

  nuclear repulsion energy =    9.1939256843

  integral intermediate storage = 15554 bytes
  integral cache = 31983998 bytes
  Using symmetric orthogonalization.
  n(basis):             4     0     1     2
  Maximum orthogonalization residual = 1.93072
  Minimum orthogonalization residual = 0.342284
                   565 integrals
  iter     1 energy =  -74.6360043626 delta = 7.47911e-01
                   565 integrals
  iter     2 energy =  -74.9431457881 delta = 2.37053e-01
                   565 integrals
  iter     3 energy =  -74.9619473624 delta = 6.65205e-02
                   565 integrals
  iter     4 energy =  -74.9629005499 delta = 1.84783e-02
                   565 integrals
  iter     5 energy =  -74.9629461076 delta = 4.24909e-03
                   565 integrals
  iter     6 energy =  -74.9629464948 delta = 3.69725e-04
                   565 integrals
  iter     7 energy =  -74.9629464958 delta = 1.92828e-05

  HOMO is     1  B1 =  -0.391243
  LUMO is     4  A1 =   0.605578

  total scf energy =  -74.9629464958
##specific go command successful


driver))))ModelFactory-\ \-ModelFactory((((mpqcfactory
connection broken successfully

mpqcfactory))))MoleculeFactory-\ \-MoleculeFactory((((molfactory
connection broken successfully


remove molfactory

remove mpqcfactory

remove driver


molfactory of type Chemistry.Chemistry_MoleculeFactory 
successfully instantiated

mpqcfactory of type MPQC.Chemistry_QC_ModelFactory 
successfully instantiated

driver of type MPQC.SimpleDriver 
successfully instantiated


driver))))ModelFactory---->ModelFactory((((mpqcfactory
connection made successfully

mpqcfactory))))MoleculeFactory---->MoleculeFactory((((molfactory
connection made successfully


------------------------------------
Instance name: mpqcfactory
Port name: configure
------------------------------------
New parameters:
STO-3G
------------------------------------
updated parameter mpqcfactory configure basis

------------------------------------
Instance name: mpqcfactory
Port name: configure
------------------------------------
New parameters:
HF
------------------------------------
updated parameter mpqcfactory configure theory

------------------------------------
Instance name: mpqcfactory
Port name: configure
------------------------------------
New parameters:
/home/jpkenny/src/mpqc-clean/mpqc/src/bin/mpqc/validate/ref//ccafe_h2o.xyz
------------------------------------
updated parameter mpqcfactory configure molecule_filename

------------------------------------
Instance name: driver
Port name: configure
------------------------------------
New parameters:
false
------------------------------------
updated parameter driver configure do_gradient




CCACHEM_RESULTS_DIR environment variable not found,
  don't know where to log results

  Using ProcMessageGrp for message passing (number of nodes = 1).

SIMPLE CHEMISTRY COMPONENT DRIVER
----------------------------------
SIMPLE DRIVER: getting model factory
SIMPLE DRIVER: getting model
  MoleculeFactory: reading /home/jpkenny/src/mpqc-clean/mpqc/src/bin/mpqc/validate/ref//ccafe_h2o.xyz
  units are bohr
  model input:
  molecule: (
    symmetry = auto
    unit = bohr
    {n atoms geometry } = {
	0	8	[  0  0  0.123932  ]
	1	1	[  0  1.43052  -0.983447  ]
	2	1	[  0  -1.43052  -0.983447  ]
    }
  )
  model:(
    molecule=$:molecule
    basis:(
      name = "STO-3G"
      molecule = $..:molecule
    )
  )

  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     1     2
  Maximum orthogonalization residual = 1.93072
  Minimum orthogonalization residual = 0.342284
  docc = [ 3 0 1 1 ]
  nbasis = 7
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "bohr"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000     0.0000000000     0.1239321808]
       2     H [   -0.0000000000     1.4305200000    -0.9834468192]
       3     H [   -0.0000000000    -1.4305200000    -0.9834468192]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "bohr"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000     0.0000000000     0.1239321808]
       2     H [   -0.0000000000     1.4305200000    -0.9834468192]
       3     H [   -0.0000000000    -1.4305200000    -0.9834468192]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
SIMPLE DRIVER: getting molecule
SIMPLE DRIVER: Evaluating energy

  SCF::compute: energy accuracy = 1.0000000e-06

  nuclear repulsion energy =    9.1939256843

  integral intermediate storage = 15554 bytes
  integral cache = 31983998 bytes
  Using symmetric orthogonalization.
  n(basis):             4     0     1     2
  Maximum orthogonalization residual = 1.93072
  Minimum orthogonalization residual = 0.342284
                   565 integrals
  iter     1 energy =  -74.6360043626 delta = 7.47911e-01
                   565 integrals
  iter     2 energy =  -74.9431457881 delta = 2.37053e-01
                   565 integrals
  iter     3 energy =  -74.9619473624 delta = 6.65205e-02
                   565 integrals
  iter     4 energy =  -74.9629005499 delta = 1.84783e-02
                   565 integrals
  iter     5 energy =  -74.9629461076 delta = 4.24909e-03
                   565 integrals
  iter     6 energy =  -74.9629464948 delta = 3.69725e-04
                   565 integrals
  iter     7 energy =  -74.9629464958 delta = 1.92828e-05

  HOMO is     1  B1 =  -0.391243
  LUMO is     4  A1 =   0.605578

  total scf energy =  -74.9629464958
##specific go command successful


driver))))ModelFactory-\ \-ModelFactory((((mpqcfactory
connection broken successfully

mpqcfactory))))MoleculeFactory-\ \-MoleculeFactory((((molfactory
connection broken successfully


remove molfactory

remove mpqcfactory

remove driver



bye!
exit


CCACHEM_RESULTS_DIR environment variable not found,
  don't know where to log results

mpqc-2.3.1/src/bin/mpqc/validate/ref/ccafe_h2oscfsto3g.results0000644001335200001440000000035410272207251023606 0ustar  cljanssusersFINAL GEOMETRY:
         0.000000000         0.000000000         0.123932181
         0.000000000         1.430520000        -0.983446819
         0.000000000        -1.430520000        -0.983446819

FINAL ENERGY:
       -74.962946496

mpqc-2.3.1/src/bin/mpqc/validate/ref/ccaintv3_scfccpvtzc2varrayintv3.in0000644001335200001440000000272710267552527025506 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: cca integrals test
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVTZ"
  molecule = $:molecule
)
% using cca integrals
integrals: (
  integral_buffer = array
  integral_package = intv3
  evaluator_factory = MPQC.IntegralEvaluatorFactory
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  do_cca = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    integrals = $:integrals
    total_charge = 0
    multiplicity = 1
    print_npa = yes
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ccaintv3_scfccpvtzc2varrayintv3.out0000644001335200001440000001621510276144764025704 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       jpkenny@kenny-laptop
  Start Time: Wed Aug  3 10:26:27 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Initializing CCA framework with args: 
  --path /home/jpkenny/src/mpqc-clean/mpqc.install/lib/cca --load MPQC.IntegralEvaluatorFactory

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/basis/cc-pvtz.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  Using symmetric orthogonalization.
  n(basis):            23     7    17    11
  Maximum orthogonalization residual = 5.05277
  Minimum orthogonalization residual = 0.00246738
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  docc = [ 3 0 1 1 ]
  nbasis = 58

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = run/ccaintv3_scfccpvtzc2varrayintv3
    restart_file  = run/ccaintv3_scfccpvtzc2varrayintv3.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  nuclear repulsion energy =    9.1571164588

  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  integral intermediate storage = 0 bytes
  integral cache = 31972624 bytes
                897487 integrals
  iter     1 energy =  -74.2242940554 delta = 4.29859e-02
                897487 integrals
  iter     2 energy =  -75.9551104986 delta = 2.89724e-02
                897487 integrals
  iter     3 energy =  -76.0278492433 delta = 1.05420e-02
                897487 integrals
  iter     4 energy =  -76.0531071114 delta = 4.15355e-03
                897487 integrals
  iter     5 energy =  -76.0563081120 delta = 1.34849e-03
                897487 integrals
  iter     6 energy =  -76.0565029380 delta = 5.58014e-04
                897487 integrals
  iter     7 energy =  -76.0565237105 delta = 2.11636e-04
                897487 integrals
  iter     8 energy =  -76.0565240311 delta = 1.66516e-05
                897487 integrals
  iter     9 energy =  -76.0565240513 delta = 5.41280e-06

  HOMO is     1  B2 =  -0.502536
  LUMO is     4  A1 =   0.142729

  total scf energy =  -76.0565240513

  Value of the MolecularEnergy:  -76.0565240513

  Function Parameters:
    value_accuracy    = 8.015097e-07 (1.000000e-06) (computed)
    gradient_accuracy = 0.000000e+00 (1.000000e-06)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3693729440]
         2     H [    0.7839758990     0.0000000000    -0.1846864720]
         3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.96000    1    2         O-H
      STRE       s2     0.96000    1    3         O-H
    Bends:
      BEND       b1   109.50000    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  Electronic basis:
    GaussianBasisSet:
      nbasis = 58
      nshell = 21
      nprim  = 34
      name = "cc-pVTZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    O   -0.927852  3.735952  5.174896  0.016506  0.000497
      2    H    0.463926  0.533847  0.002161  0.000066
      3    H    0.463926  0.533847  0.002161  0.000066

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "/home/jpkenny/src/mpqc-clean/mpqc/src/bin/mpqc/validate/ref/ccaintv3_scfccpvtzc2varrayintv3.in" were ignored:
    mpqc:mole:multiplicity

                           CPU  Wall
mpqc:                    12.34 12.84
  NAO:                    0.17  0.17
  calc:                  11.31 11.40
    vector:              11.31 11.40
      density:            0.02  0.02
      evals:              0.02  0.02
      extrap:             0.04  0.04
      fock:              10.51 10.52
        accum:            0.00  0.00
        ao_gmat:         10.20 10.20
          start thread:  10.20 10.20
          stop thread:    0.00  0.00
        init pmax:        0.00  0.00
        local data:       0.02  0.02
        setup:            0.12  0.12
        sum:              0.00  0.00
        symm:             0.15  0.15
  input:                  0.85  1.26

  End Time: Wed Aug  3 10:26:40 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ccaintv3_scfccpvtzc2varrayintv3.qci0000644001335200001440000000101110267545555025640 0ustar  cljanssusersfixed:

test_symmetry:
c2v
followed:

state:
1
do_cca:
yes
fzc:

basis:
cc-pVTZ
integral_buffer:
array
method:
scf
auxbasis:

test_integral_package:
intv3
test_calc:
energy
restart:
no
grid:
default
test_integral_buffer:
opaque array
frequencies:
no
docc:
auto
test_basis:
STO-3G cc-pVTZ
checkpoint:
no
symmetry:
c2v
socc:
auto
fzv:

test_method:
scf
integral_package:
intv3
label:
cca integrals test
optimize:
no
molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

mpqc-2.3.1/src/bin/mpqc/validate/ref/ccaintv3_scfccpvtzc2vopaqueintv3.in0000644001335200001440000000273010267552527025654 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: cca integrals test
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVTZ"
  molecule = $:molecule
)
% using cca integrals
integrals: (
  integral_buffer = opaque
  integral_package = intv3
  evaluator_factory = MPQC.IntegralEvaluatorFactory
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  do_cca = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    integrals = $:integrals
    total_charge = 0
    multiplicity = 1
    print_npa = yes
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ccaintv3_scfccpvtzc2vopaqueintv3.out0000644001335200001440000001622010276144764026054 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       jpkenny@kenny-laptop
  Start Time: Wed Aug  3 10:26:40 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Initializing CCA framework with args: 
  --path /home/jpkenny/src/mpqc-clean/mpqc.install/lib/cca --load MPQC.IntegralEvaluatorFactory

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/basis/cc-pvtz.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  Using symmetric orthogonalization.
  n(basis):            23     7    17    11
  Maximum orthogonalization residual = 5.05277
  Minimum orthogonalization residual = 0.00246738
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  docc = [ 3 0 1 1 ]
  nbasis = 58

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = run/ccaintv3_scfccpvtzc2vopaqueintv3
    restart_file  = run/ccaintv3_scfccpvtzc2vopaqueintv3.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  nuclear repulsion energy =    9.1571164588

  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  integral intermediate storage = 0 bytes
  integral cache = 31972624 bytes
                897487 integrals
  iter     1 energy =  -74.2242940554 delta = 4.29859e-02
                897487 integrals
  iter     2 energy =  -75.9551104986 delta = 2.89724e-02
                897487 integrals
  iter     3 energy =  -76.0278492433 delta = 1.05420e-02
                897487 integrals
  iter     4 energy =  -76.0531071114 delta = 4.15355e-03
                897487 integrals
  iter     5 energy =  -76.0563081120 delta = 1.34849e-03
                897487 integrals
  iter     6 energy =  -76.0565029380 delta = 5.58014e-04
                897487 integrals
  iter     7 energy =  -76.0565237105 delta = 2.11636e-04
                897487 integrals
  iter     8 energy =  -76.0565240311 delta = 1.66516e-05
                897487 integrals
  iter     9 energy =  -76.0565240513 delta = 5.41280e-06

  HOMO is     1  B2 =  -0.502536
  LUMO is     4  A1 =   0.142729

  total scf energy =  -76.0565240513

  Value of the MolecularEnergy:  -76.0565240513

  Function Parameters:
    value_accuracy    = 8.015097e-07 (1.000000e-06) (computed)
    gradient_accuracy = 0.000000e+00 (1.000000e-06)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3693729440]
         2     H [    0.7839758990     0.0000000000    -0.1846864720]
         3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.96000    1    2         O-H
      STRE       s2     0.96000    1    3         O-H
    Bends:
      BEND       b1   109.50000    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  Electronic basis:
    GaussianBasisSet:
      nbasis = 58
      nshell = 21
      nprim  = 34
      name = "cc-pVTZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    O   -0.927852  3.735952  5.174896  0.016506  0.000497
      2    H    0.463926  0.533847  0.002161  0.000066
      3    H    0.463926  0.533847  0.002161  0.000066

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "/home/jpkenny/src/mpqc-clean/mpqc/src/bin/mpqc/validate/ref/ccaintv3_scfccpvtzc2vopaqueintv3.in" were ignored:
    mpqc:mole:multiplicity

                           CPU  Wall
mpqc:                    11.78 12.29
  NAO:                    0.17  0.17
  calc:                  10.79 10.94
    vector:              10.79 10.94
      density:            0.00  0.00
      evals:              0.02  0.02
      extrap:             0.04  0.04
      fock:              10.00 10.02
        accum:            0.00  0.00
        ao_gmat:          9.65  9.67
          start thread:   9.65  9.67
          stop thread:    0.00  0.00
        init pmax:        0.00  0.00
        local data:       0.04  0.04
        setup:            0.12  0.12
        sum:              0.00  0.00
        symm:             0.16  0.16
  input:                  0.82  1.18

  End Time: Wed Aug  3 10:26:53 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ccaintv3_scfccpvtzc2vopaqueintv3.qci0000644001335200001440000000101210267545555026015 0ustar  cljanssusersfixed:

test_symmetry:
c2v
followed:

state:
1
do_cca:
yes
fzc:

basis:
cc-pVTZ
integral_buffer:
opaque
method:
scf
auxbasis:

test_integral_package:
intv3
test_calc:
energy
restart:
no
grid:
default
test_integral_buffer:
opaque array
frequencies:
no
docc:
auto
test_basis:
STO-3G cc-pVTZ
checkpoint:
no
symmetry:
c2v
socc:
auto
fzv:

test_method:
scf
integral_package:
intv3
label:
cca integrals test
optimize:
no
molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

mpqc-2.3.1/src/bin/mpqc/validate/ref/ccaintv3_scfsto3gc2varrayintv3.in0000644001335200001440000000272610267552527025233 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: cca integrals test
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
% using cca integrals
integrals: (
  integral_buffer = array
  integral_package = intv3
  evaluator_factory = MPQC.IntegralEvaluatorFactory
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  do_cca = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    integrals = $:integrals
    total_charge = 0
    multiplicity = 1
    print_npa = yes
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ccaintv3_scfsto3gc2varrayintv3.out0000644001335200001440000001552610276144764025436 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       jpkenny@kenny-laptop
  Start Time: Wed Aug  3 10:26:53 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Initializing CCA framework with args: 
  --path /home/jpkenny/src/mpqc-clean/mpqc.install/lib/cca --load MPQC.IntegralEvaluatorFactory

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = run/ccaintv3_scfsto3gc2varrayintv3
    restart_file  = run/ccaintv3_scfsto3gc2varrayintv3.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  nuclear repulsion energy =    9.1571164588

  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  integral intermediate storage = 0 bytes
  integral cache = 31999552 bytes
                   565 integrals
  iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                   565 integrals
  iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                   565 integrals
  iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                   565 integrals
  iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                   565 integrals
  iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                   565 integrals
  iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                   565 integrals
  iter     7 energy =  -74.9607024827 delta = 2.28520e-05

  HOMO is     1  B2 =  -0.386942
  LUMO is     4  A1 =   0.592900

  total scf energy =  -74.9607024827

  Value of the MolecularEnergy:  -74.9607024827

  Function Parameters:
    value_accuracy    = 1.572212e-07 (1.000000e-06) (computed)
    gradient_accuracy = 0.000000e+00 (1.000000e-06)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3693729440]
         2     H [    0.7839758990     0.0000000000    -0.1846864720]
         3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.96000    1    2         O-H
      STRE       s2     0.96000    1    3         O-H
    Bends:
      BEND       b1   109.50000    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  Electronic basis:
    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    O   -0.404502  3.732558  4.671944
      2    H    0.202251  0.797749
      3    H    0.202251  0.797749

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "/home/jpkenny/src/mpqc-clean/mpqc/src/bin/mpqc/validate/ref/ccaintv3_scfsto3gc2varrayintv3.in" were ignored:
    mpqc:mole:multiplicity

                          CPU Wall
mpqc:                    1.41 1.79
  NAO:                   0.01 0.01
  calc:                  0.72 0.83
    vector:              0.72 0.83
      density:           0.00 0.00
      evals:             0.02 0.02
      extrap:            0.00 0.00
      fock:              0.08 0.13
        accum:           0.00 0.00
        ao_gmat:         0.06 0.11
          start thread:  0.06 0.11
          stop thread:   0.00 0.00
        init pmax:       0.00 0.00
        local data:      0.00 0.00
        setup:           0.00 0.00
        sum:             0.00 0.00
        symm:            0.02 0.02
  input:                 0.68 0.95

  End Time: Wed Aug  3 10:26:55 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ccaintv3_scfsto3gc2varrayintv3.qci0000644001335200001440000000101010267545555025365 0ustar  cljanssusersfixed:

test_symmetry:
c2v
followed:

state:
1
do_cca:
yes
fzc:

basis:
STO-3G
integral_buffer:
array
method:
scf
auxbasis:

test_integral_package:
intv3
test_calc:
energy
restart:
no
grid:
default
test_integral_buffer:
opaque array
frequencies:
no
docc:
auto
test_basis:
STO-3G cc-pVTZ
checkpoint:
no
symmetry:
c2v
socc:
auto
fzv:

test_method:
scf
integral_package:
intv3
label:
cca integrals test
optimize:
no
molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clksb3lyp.out0000644001335200001440000001163610250460737022451 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:48:10 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_0clksb3lyp
    restart_file  = ckpt_0clksb3lyp.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000227722444
  iter     1 energy =  -75.0207268128 delta = 7.47315e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000113774885
  iter     2 energy =  -75.2656764339 delta = 3.73480e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000140148816
  iter     3 energy =  -75.3053115467 delta = 1.12846e-01
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000020311475
  iter     4 energy =  -75.3100200106 delta = 2.98120e-02
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001554243
  iter     5 energy =  -75.3100148963 delta = 2.55021e-04
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001554252
  iter     6 energy =  -75.3100149015 delta = 3.77030e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001554223
  iter     7 energy =  -75.3100149015 delta = 2.48513e-06

  HOMO is     1  B2 =  -0.140444
  LUMO is     4  A1 =   0.345493

  total scf energy =  -75.3100149015
Value of the MolecularEnergy:  -75.3100149015

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.111126e-08 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: B3LYP
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.1900000000000000
          Object of type VWN1LCFunctional
        +0.8100000000000001
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "ckpt_0clksb3lyp.in" were ignored:
    mpqc:mole:reference

                        CPU Wall
mpqc:                  1.40 1.47
  calc:                1.35 1.42
    vector:            1.35 1.42
      density:         0.00 0.00
      evals:           0.00 0.00
      extrap:          0.01 0.01
      fock:            1.28 1.29
        accum:         0.00 0.00
        init pmax:     0.00 0.00
        integrate:     1.26 1.27
        local data:    0.00 0.00
        setup:         0.00 0.00
        start thread:  0.00 0.00
        stop thread:   0.00 0.00
        sum:           0.00 0.00
        symm:          0.01 0.00
  input:               0.05 0.04

  End Time: Sun Jan  9 18:48:12 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ccaintv3_scfsto3gc2vopaqueintv3.in0000644001335200001440000000272710267552527025410 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: cca integrals test
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
% using cca integrals
integrals: (
  integral_buffer = opaque
  integral_package = intv3
  evaluator_factory = MPQC.IntegralEvaluatorFactory
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  do_cca = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    integrals = $:integrals
    total_charge = 0
    multiplicity = 1
    print_npa = yes
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ccaintv3_scfsto3gc2vopaqueintv3.out0000644001335200001440000001553110276144764025606 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       jpkenny@kenny-laptop
  Start Time: Wed Aug  3 10:26:55 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Initializing CCA framework with args: 
  --path /home/jpkenny/src/mpqc-clean/mpqc.install/lib/cca --load MPQC.IntegralEvaluatorFactory

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = run/ccaintv3_scfsto3gc2vopaqueintv3
    restart_file  = run/ccaintv3_scfsto3gc2vopaqueintv3.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  nuclear repulsion energy =    9.1571164588

  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  integral intermediate storage = 0 bytes
  integral cache = 31999552 bytes
                   565 integrals
  iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                   565 integrals
  iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                   565 integrals
  iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                   565 integrals
  iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                   565 integrals
  iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                   565 integrals
  iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                   565 integrals
  iter     7 energy =  -74.9607024827 delta = 2.28520e-05

  HOMO is     1  B2 =  -0.386942
  LUMO is     4  A1 =   0.592900

  total scf energy =  -74.9607024827

  Value of the MolecularEnergy:  -74.9607024827

  Function Parameters:
    value_accuracy    = 1.572212e-07 (1.000000e-06) (computed)
    gradient_accuracy = 0.000000e+00 (1.000000e-06)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3693729440]
         2     H [    0.7839758990     0.0000000000    -0.1846864720]
         3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.96000    1    2         O-H
      STRE       s2     0.96000    1    3         O-H
    Bends:
      BEND       b1   109.50000    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  Electronic basis:
    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    O   -0.404502  3.732558  4.671944
      2    H    0.202251  0.797749
      3    H    0.202251  0.797749

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "/home/jpkenny/src/mpqc-clean/mpqc/src/bin/mpqc/validate/ref/ccaintv3_scfsto3gc2vopaqueintv3.in" were ignored:
    mpqc:mole:multiplicity

                          CPU Wall
mpqc:                    1.43 1.69
  NAO:                   0.02 0.02
  calc:                  0.72 0.82
    vector:              0.72 0.82
      density:           0.00 0.00
      evals:             0.01 0.01
      extrap:            0.02 0.02
      fock:              0.07 0.12
        accum:           0.00 0.00
        ao_gmat:         0.05 0.10
          start thread:  0.05 0.10
          stop thread:   0.00 0.00
        init pmax:       0.00 0.00
        local data:      0.00 0.00
        setup:           0.01 0.01
        sum:             0.00 0.00
        symm:            0.01 0.01
  input:                 0.69 0.85

  End Time: Wed Aug  3 10:26:57 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ccaintv3_scfsto3gc2vopaqueintv3.qci0000644001335200001440000000101110267545555025542 0ustar  cljanssusersfixed:

test_symmetry:
c2v
followed:

state:
1
do_cca:
yes
fzc:

basis:
STO-3G
integral_buffer:
opaque
method:
scf
auxbasis:

test_integral_package:
intv3
test_calc:
energy
restart:
no
grid:
default
test_integral_buffer:
opaque array
frequencies:
no
docc:
auto
test_basis:
STO-3G cc-pVTZ
checkpoint:
no
symmetry:
c2v
socc:
auto
fzv:

test_method:
scf
integral_package:
intv3
label:
cca integrals test
optimize:
no
molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clksb3lyp.qci0000644001335200001440000000003510250460737022405 0ustar  cljanssusersmethod: generic
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clksbp86.in0000644001335200001440000000140610250460737021770 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "BP86" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clksbp86.out0000644001335200001440000001163310250460737022174 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:48:13 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_0clksbp86
    restart_file  = ckpt_0clksbp86.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000227722444
  iter     1 energy =  -75.0201723152 delta = 7.47315e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000094626452
  iter     2 energy =  -75.1915598041 delta = 4.62642e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000140937842
  iter     3 energy =  -75.3003931264 delta = 2.00033e-01
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000020189340
  iter     4 energy =  -75.3079073283 delta = 3.83379e-02
                   565 integrals
  Total integration points = 24639
  Integrated electron density error = -0.000000619828
  iter     5 energy =  -75.3079339468 delta = 1.96181e-03
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555478
  iter     6 energy =  -75.3079369464 delta = 6.71589e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555470
  iter     7 energy =  -75.3079369464 delta = 1.58009e-06

  HOMO is     1  B2 =  -0.067350
  LUMO is     4  A1 =   0.296418

  total scf energy =  -75.3079369464
Value of the MolecularEnergy:  -75.3079369464

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 1.799655e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: BP86
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type P86CFunctional
        +1.0000000000000000
          Object of type PZ81LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "ckpt_0clksbp86.in" were ignored:
    mpqc:mole:reference

                        CPU Wall
mpqc:                  1.40 1.47
  calc:                1.36 1.42
    vector:            1.36 1.42
      density:         0.01 0.00
      evals:           0.00 0.00
      extrap:          0.00 0.01
      fock:            1.26 1.25
        accum:         0.00 0.00
        init pmax:     0.00 0.00
        integrate:     1.24 1.24
        local data:    0.00 0.00
        setup:         0.00 0.00
        start thread:  0.00 0.00
        stop thread:   0.00 0.00
        sum:           0.00 0.00
        symm:          0.02 0.00
  input:               0.04 0.04

  End Time: Sun Jan  9 18:48:14 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clksbp86.qci0000644001335200001440000000003510250460737022133 0ustar  cljanssusersmethod: generic
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clkshfg96.in0000644001335200001440000000140710250460737022135 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "HFG96" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clkshfg96.out0000644001335200001440000001102710250460737022335 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:48:16 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_0clkshfg96
    restart_file  = ckpt_0clkshfg96.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000227722444
  iter     1 energy =  -74.6474044625 delta = 7.47315e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000091923155
  iter     2 energy =  -74.8170437094 delta = 4.74175e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000139192182
  iter     3 energy =  -74.9352456426 delta = 2.07138e-01
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000020064366
  iter     4 energy =  -74.9421727230 delta = 3.72834e-02
                   565 integrals
  Total integration points = 24639
  Integrated electron density error = -0.000000613151
  iter     5 energy =  -74.9421958021 delta = 1.98005e-03
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555441
  iter     6 energy =  -74.9421966106 delta = 7.62779e-05

  HOMO is     1  B2 =  -0.028266
  LUMO is     4  A1 =   0.332203

  total scf energy =  -74.9421966106
Value of the MolecularEnergy:  -74.9421966106

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 7.784851e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: HFG96
      Sum of Functionals:
        +1.0000000000000000
          Object of type G96XFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "ckpt_0clkshfg96.in" were ignored:
    mpqc:mole:reference

                        CPU Wall
mpqc:                  0.56 0.65
  calc:                0.53 0.59
    vector:            0.53 0.59
      density:         0.00 0.00
      evals:           0.00 0.00
      extrap:          0.02 0.00
      fock:            0.43 0.43
        accum:         0.00 0.00
        init pmax:     0.00 0.00
        integrate:     0.41 0.42
        local data:    0.00 0.00
        setup:         0.00 0.00
        start thread:  0.01 0.00
        stop thread:   0.00 0.00
        sum:           0.00 0.00
        symm:          0.00 0.00
  input:               0.03 0.05

  End Time: Sun Jan  9 18:48:16 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clkshfg96.qci0000644001335200001440000000003510250460737022277 0ustar  cljanssusersmethod: generic
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clkskmlyp.in0000644001335200001440000000140710406111417022335 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "KMLYP" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clkskmlyp.out0000644001335200001440000001213010406111421022524 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.1-beta

  Machine:    x86_64-unknown-linux-gnu
  User:       mlleinin@pulsar
  Start Time: Tue Feb 21 01:09:03 2006

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/atominfo.kv.
  Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  The following keywords in "./ckpt_0clkskmlyp.in" were ignored:
    mpqc:mole:reference

  MPQC options:
    matrixkit     = 
    filename      = ./ckpt_0clkskmlyp
    restart_file  = ./ckpt_0clkskmlyp.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  nuclear repulsion energy =    9.1571164826

  integral intermediate storage = 16350 bytes
  integral cache = 15983202 bytes
  Beginning iterations.  Basis is STO-3G.
                   565 integrals
  Total integration points = 4009
  Integrated electron density error = 0.000223581688
  iter     1 energy =  -74.9023650493 delta = 7.47315e-01
                   565 integrals
  Total integration points = 4009
  Integrated electron density error = 0.000132726957
  iter     2 energy =  -75.1787862363 delta = 2.79838e-01
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000020984902
  iter     3 energy =  -75.1908759586 delta = 5.02356e-02
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000020565652
  iter     4 energy =  -75.1919047248 delta = 1.79132e-02
                   565 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000001906137
  iter     5 energy =  -75.1919272121 delta = 2.94185e-03
                   565 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000001911108
  iter     6 energy =  -75.1919280847 delta = 6.56668e-04
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552076
  iter     7 energy =  -75.1919264055 delta = 4.06621e-06

  HOMO is     1  B2 =  -0.272916
  LUMO is     4  A1 =   0.435364
 SCF::compute_vector() Temporary checkpoint file failed to delete. 

  total scf energy =  -75.1919264055

  Value of the MolecularEnergy:  -75.1919264055

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 1.113805e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    Electronic basis:
      GaussianBasisSet:
        nbasis = 7
        nshell = 4
        nprim  = 12
        name = "STO-3G"
    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: KMLYP
      Sum of Functionals:
        +0.5570000000000001 Hartree-Fock Exchange
        +0.4430000000000000
          Object of type SlaterXFunctional
        +0.5520000000000000
          Object of type VWN1LCFunctional
        +0.4480000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                        CPU Wall
mpqc:                  0.72 0.72
  calc:                0.69 0.69
    vector:            0.69 0.69
      density:         0.00 0.00
      evals:           0.00 0.00
      extrap:          0.01 0.00
      fock:            0.64 0.65
        accum:         0.00 0.00
        init pmax:     0.00 0.00
        integrate:     0.64 0.63
        local data:    0.00 0.00
        setup:         0.00 0.00
        start thread:  0.00 0.00
        stop thread:   0.00 0.00
        sum:           0.00 0.00
        symm:          0.00 0.00
  input:               0.03 0.03

  End Time: Tue Feb 21 01:09:04 2006

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clkskmlyp.qci0000644001335200001440000000003510406111422022473 0ustar  cljanssusersmethod: generic
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clksmpwpw91.in0000644001335200001440000000141110250460737022531 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "mPWPW91" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clksmpwpw91.out0000644001335200001440000001143110250460737022735 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:48:18 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_0clksmpwpw91
    restart_file  = ckpt_0clksmpwpw91.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000227722444
  iter     1 energy =  -75.0567297101 delta = 7.47315e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000094810632
  iter     2 energy =  -75.2275920204 delta = 4.61884e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000141130573
  iter     3 energy =  -75.3356749083 delta = 1.99926e-01
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000020203072
  iter     4 energy =  -75.3432023440 delta = 3.86399e-02
                   565 integrals
  Total integration points = 24639
  Integrated electron density error = -0.000000619557
  iter     5 energy =  -75.3432195531 delta = 1.98886e-03
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555470
  iter     6 energy =  -75.3432231676 delta = 6.76771e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555463
  iter     7 energy =  -75.3432231676 delta = 1.34624e-06

  HOMO is     1  B2 =  -0.069031
  LUMO is     4  A1 =   0.294535

  total scf energy =  -75.3432231676
Value of the MolecularEnergy:  -75.3432231676

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 2.200396e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: mPWPW91
      Sum of Functionals:
        +1.0000000000000000
          Object of type mPW91XFunctional
        +1.0000000000000000
          Object of type PW91CFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "ckpt_0clksmpwpw91.in" were ignored:
    mpqc:mole:reference

                        CPU Wall
mpqc:                  3.51 3.64
  calc:                3.46 3.58
    vector:            3.46 3.58
      density:         0.01 0.00
      evals:           0.00 0.00
      extrap:          0.00 0.01
      fock:            3.38 3.38
        accum:         0.00 0.00
        init pmax:     0.00 0.00
        integrate:     3.35 3.36
        local data:    0.00 0.00
        setup:         0.00 0.00
        start thread:  0.00 0.00
        stop thread:   0.00 0.00
        sum:           0.00 0.00
        symm:          0.01 0.00
  input:               0.04 0.05

  End Time: Sun Jan  9 18:48:22 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clksmpwpw91.qci0000644001335200001440000000003510250460737022700 0ustar  cljanssusersmethod: generic
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clkspbe.out0000644001335200001440000001140610250460737022161 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:48:24 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_0clkspbe
    restart_file  = ckpt_0clkspbe.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000227722444
  iter     1 energy =  -74.9360301624 delta = 7.47315e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000094651521
  iter     2 energy =  -75.1046701024 delta = 4.62889e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000141073501
  iter     3 energy =  -75.2153384034 delta = 2.00668e-01
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000020204435
  iter     4 energy =  -75.2228411834 delta = 3.79747e-02
                   565 integrals
  Total integration points = 24639
  Integrated electron density error = -0.000000622507
  iter     5 energy =  -75.2228660212 delta = 2.01627e-03
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555318
  iter     6 energy =  -75.2228685702 delta = 6.17261e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555311
  iter     7 energy =  -75.2228685703 delta = 2.80586e-06

  HOMO is     1  B2 =  -0.062013
  LUMO is     4  A1 =   0.300503

  total scf energy =  -75.2228685703
Value of the MolecularEnergy:  -75.2228685703

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 3.223623e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: PBE
      Sum of Functionals:
        +1.0000000000000000
          Object of type PBEXFunctional
        +1.0000000000000000
          Object of type PBECFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "ckpt_0clkspbe.in" were ignored:
    mpqc:mole:reference

                        CPU Wall
mpqc:                  2.70 2.87
  calc:                2.66 2.81
    vector:            2.66 2.81
      density:         0.00 0.00
      evals:           0.00 0.00
      extrap:          0.01 0.01
      fock:            2.58 2.59
        accum:         0.00 0.00
        init pmax:     0.00 0.00
        integrate:     2.56 2.57
        local data:    0.00 0.00
        setup:         0.00 0.00
        start thread:  0.00 0.00
        stop thread:   0.00 0.00
        sum:           0.00 0.00
        symm:          0.00 0.00
  input:               0.04 0.05

  End Time: Sun Jan  9 18:48:27 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clkspbe.qci0000644001335200001440000000003510250460737022122 0ustar  cljanssusersmethod: generic
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clkspw91.in0000644001335200001440000000140610250460737022011 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "PW91" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clkspw91.out0000644001335200001440000001141410250460737022212 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:48:28 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_0clkspw91
    restart_file  = ckpt_0clkspw91.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000227722444
  iter     1 energy =  -74.9912074294 delta = 7.47315e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000094918437
  iter     2 energy =  -75.1600893010 delta = 4.61679e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000141213652
  iter     3 energy =  -75.2691218077 delta = 2.00004e-01
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000020216254
  iter     4 energy =  -75.2765220636 delta = 3.82283e-02
                   565 integrals
  Total integration points = 24639
  Integrated electron density error = -0.000000621564
  iter     5 energy =  -75.2765411752 delta = 1.98337e-03
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555308
  iter     6 energy =  -75.2765439907 delta = 6.57180e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555301
  iter     7 energy =  -75.2765439908 delta = 2.08005e-06

  HOMO is     1  B2 =  -0.066245
  LUMO is     4  A1 =   0.296433

  total scf energy =  -75.2765439908
Value of the MolecularEnergy:  -75.2765439908

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 1.161176e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: PW91
      Sum of Functionals:
        +1.0000000000000000
          Object of type PW91XFunctional
        +1.0000000000000000
          Object of type PW91CFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "ckpt_0clkspw91.in" were ignored:
    mpqc:mole:reference

                        CPU Wall
mpqc:                  3.61 3.71
  calc:                3.57 3.65
    vector:            3.57 3.65
      density:         0.00 0.00
      evals:           0.01 0.00
      extrap:          0.01 0.01
      fock:            3.47 3.47
        accum:         0.00 0.00
        init pmax:     0.00 0.00
        integrate:     3.44 3.45
        local data:    0.00 0.00
        setup:         0.01 0.00
        start thread:  0.00 0.00
        stop thread:   0.00 0.00
        sum:           0.00 0.00
        symm:          0.01 0.00
  input:               0.04 0.05

  End Time: Sun Jan  9 18:48:32 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clkspw91.qci0000644001335200001440000000003510250460737022154 0ustar  cljanssusersmethod: generic
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clksspz81.in0000644001335200001440000000140710250460737022177 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "SPZ81" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clksspz81.out0000644001335200001440000001142310250460737022377 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:48:34 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_0clksspz81
    restart_file  = ckpt_0clksspz81.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000227722444
  iter     1 energy =  -74.4537481466 delta = 7.47315e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000097395432
  iter     2 energy =  -74.6087080903 delta = 4.51376e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000141973053
  iter     3 energy =  -74.7194155779 delta = 1.92572e-01
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000020379752
  iter     4 energy =  -74.7248449631 delta = 3.27628e-02
                   565 integrals
  Total integration points = 24639
  Integrated electron density error = -0.000000635675
  iter     5 energy =  -74.7248584149 delta = 1.74656e-03
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552878
  iter     6 energy =  -74.7248546924 delta = 6.07865e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552870
  iter     7 energy =  -74.7248546924 delta = 1.46177e-06

  HOMO is     1  B2 =  -0.053308
  LUMO is     4  A1 =   0.308038

  total scf energy =  -74.7248546924
Value of the MolecularEnergy:  -74.7248546924

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 2.283037e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: SPZ81
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type PZ81LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "ckpt_0clksspz81.in" were ignored:
    mpqc:mole:reference

                        CPU Wall
mpqc:                  0.80 0.97
  calc:                0.77 0.91
    vector:            0.77 0.90
      density:         0.00 0.00
      evals:           0.00 0.00
      extrap:          0.01 0.01
      fock:            0.68 0.69
        accum:         0.00 0.00
        init pmax:     0.00 0.00
        integrate:     0.66 0.67
        local data:    0.00 0.00
        setup:         0.00 0.00
        start thread:  0.00 0.00
        stop thread:   0.00 0.00
        sum:           0.00 0.00
        symm:          0.00 0.00
  input:               0.03 0.05

  End Time: Sun Jan  9 18:48:35 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clksspz81.qci0000644001335200001440000000003510250460737022341 0ustar  cljanssusersmethod: generic
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clkssvwn1.in0000644001335200001440000000140710250460737022270 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "SVWN1" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clkssvwn1.out0000644001335200001440000001142310250460737022470 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:48:36 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_0clkssvwn1
    restart_file  = ckpt_0clkssvwn1.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000227722444
  iter     1 energy =  -74.4588817851 delta = 7.47315e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000097533954
  iter     2 energy =  -74.6141039864 delta = 4.50762e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000142042415
  iter     3 energy =  -74.7241683229 delta = 1.92142e-01
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000020385072
  iter     4 energy =  -74.7296206025 delta = 3.28170e-02
                   565 integrals
  Total integration points = 24639
  Integrated electron density error = -0.000000635689
  iter     5 energy =  -74.7296276885 delta = 1.74246e-03
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552879
  iter     6 energy =  -74.7296231453 delta = 6.10013e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552871
  iter     7 energy =  -74.7296231453 delta = 1.33681e-06

  HOMO is     1  B2 =  -0.053835
  LUMO is     4  A1 =   0.307732

  total scf energy =  -74.7296231453
Value of the MolecularEnergy:  -74.7296231453

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 2.262530e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: SVWN1
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type VWN1LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "ckpt_0clkssvwn1.in" were ignored:
    mpqc:mole:reference

                        CPU Wall
mpqc:                  0.78 0.91
  calc:                0.74 0.85
    vector:            0.74 0.85
      density:         0.00 0.00
      evals:           0.00 0.00
      extrap:          0.00 0.01
      fock:            0.67 0.68
        accum:         0.00 0.00
        init pmax:     0.00 0.00
        integrate:     0.66 0.66
        local data:    0.00 0.00
        setup:         0.00 0.00
        start thread:  0.00 0.00
        stop thread:   0.00 0.00
        sum:           0.00 0.00
        symm:          0.01 0.00
  input:               0.04 0.05

  End Time: Sun Jan  9 18:48:37 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clkssvwn1.qci0000644001335200001440000000003510250460737022432 0ustar  cljanssusersmethod: generic
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clkssvwn1rpa.in0000644001335200001440000000141210250460737022767 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "SVWN1RPA" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clkssvwn1rpa.out0000644001335200001440000001143710250460737023200 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:48:38 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_0clkssvwn1rpa
    restart_file  = ckpt_0clkssvwn1rpa.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000227722444
  iter     1 energy =  -74.6558703986 delta = 7.47315e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000097861087
  iter     2 energy =  -74.8118659721 delta = 4.49264e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000142203831
  iter     3 energy =  -74.9203533669 delta = 1.91099e-01
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000020397128
  iter     4 energy =  -74.9258720802 delta = 3.29791e-02
                   565 integrals
  Total integration points = 24639
  Integrated electron density error = -0.000000635624
  iter     5 energy =  -74.9258783411 delta = 1.72784e-03
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552879
  iter     6 energy =  -74.9258738417 delta = 6.05756e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552871
  iter     7 energy =  -74.9258738417 delta = 1.33121e-06

  HOMO is     1  B2 =  -0.073243
  LUMO is     4  A1 =   0.288991

  total scf energy =  -74.9258738417
Value of the MolecularEnergy:  -74.9258738417

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 2.238481e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: SVWN1RPA
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type VWN1LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "ckpt_0clkssvwn1rpa.in" were ignored:
    mpqc:mole:reference

                        CPU Wall
mpqc:                  0.80 0.91
  calc:                0.76 0.85
    vector:            0.76 0.85
      density:         0.00 0.00
      evals:           0.00 0.00
      extrap:          0.02 0.01
      fock:            0.67 0.68
        accum:         0.00 0.00
        init pmax:     0.00 0.00
        integrate:     0.66 0.66
        local data:    0.00 0.00
        setup:         0.00 0.00
        start thread:  0.00 0.00
        stop thread:   0.00 0.00
        sum:           0.00 0.00
        symm:          0.00 0.00
  input:               0.04 0.05

  End Time: Sun Jan  9 18:48:39 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clkssvwn1rpa.qci0000644001335200001440000000003510250460737023135 0ustar  cljanssusersmethod: generic
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clkssvwn2.in0000644001335200001440000000140710250460737022271 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "SVWN2" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clkssvwn2.out0000644001335200001440000001142310250460737022471 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:48:40 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_0clkssvwn2
    restart_file  = ckpt_0clkssvwn2.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000227722444
  iter     1 energy =  -74.4588817851 delta = 7.47315e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000097533954
  iter     2 energy =  -74.6141039864 delta = 4.50762e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000142042415
  iter     3 energy =  -74.7241683229 delta = 1.92142e-01
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000020385072
  iter     4 energy =  -74.7296206025 delta = 3.28170e-02
                   565 integrals
  Total integration points = 24639
  Integrated electron density error = -0.000000635689
  iter     5 energy =  -74.7296276885 delta = 1.74246e-03
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552879
  iter     6 energy =  -74.7296231453 delta = 6.10013e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552871
  iter     7 energy =  -74.7296231453 delta = 1.33681e-06

  HOMO is     1  B2 =  -0.053835
  LUMO is     4  A1 =   0.307732

  total scf energy =  -74.7296231453
Value of the MolecularEnergy:  -74.7296231453

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 2.262530e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: SVWN2
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type VWN2LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "ckpt_0clkssvwn2.in" were ignored:
    mpqc:mole:reference

                        CPU Wall
mpqc:                  1.10 1.30
  calc:                1.05 1.22
    vector:            1.05 1.22
      density:         0.00 0.00
      evals:           0.00 0.00
      extrap:          0.00 0.01
      fock:            0.98 0.99
        accum:         0.00 0.00
        init pmax:     0.00 0.00
        integrate:     0.96 0.97
        local data:    0.00 0.00
        setup:         0.00 0.00
        start thread:  0.00 0.00
        stop thread:   0.00 0.00
        sum:           0.00 0.00
        symm:          0.01 0.00
  input:               0.05 0.05

  End Time: Sun Jan  9 18:48:42 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clkssvwn2.qci0000644001335200001440000000003510250460737022433 0ustar  cljanssusersmethod: generic
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clkssvwn3.in0000644001335200001440000000140710250460737022272 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "SVWN3" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clkssvwn3.out0000644001335200001440000001142310250460737022472 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:48:44 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_0clkssvwn3
    restart_file  = ckpt_0clkssvwn3.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000227722444
  iter     1 energy =  -74.4588817851 delta = 7.47315e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000097533954
  iter     2 energy =  -74.6141039864 delta = 4.50762e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000142042415
  iter     3 energy =  -74.7241683229 delta = 1.92142e-01
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000020385072
  iter     4 energy =  -74.7296206025 delta = 3.28170e-02
                   565 integrals
  Total integration points = 24639
  Integrated electron density error = -0.000000635689
  iter     5 energy =  -74.7296276885 delta = 1.74246e-03
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552879
  iter     6 energy =  -74.7296231453 delta = 6.10013e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552871
  iter     7 energy =  -74.7296231453 delta = 1.33681e-06

  HOMO is     1  B2 =  -0.053835
  LUMO is     4  A1 =   0.307732

  total scf energy =  -74.7296231453
Value of the MolecularEnergy:  -74.7296231453

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 2.262530e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: SVWN3
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type VWN3LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "ckpt_0clkssvwn3.in" were ignored:
    mpqc:mole:reference

                        CPU Wall
mpqc:                  1.09 1.30
  calc:                1.06 1.23
    vector:            1.06 1.23
      density:         0.01 0.00
      evals:           0.00 0.00
      extrap:          0.00 0.01
      fock:            0.97 0.98
        accum:         0.00 0.00
        init pmax:     0.00 0.00
        integrate:     0.97 0.96
        local data:    0.00 0.00
        setup:         0.00 0.00
        start thread:  0.00 0.00
        stop thread:   0.00 0.00
        sum:           0.00 0.00
        symm:          0.00 0.00
  input:               0.03 0.05

  End Time: Sun Jan  9 18:48:45 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clkssvwn3.qci0000644001335200001440000000003510250460737022434 0ustar  cljanssusersmethod: generic
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clkssvwn4.in0000644001335200001440000000140710250460737022273 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "SVWN4" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clkssvwn4.out0000644001335200001440000001142310250460737022473 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:48:47 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_0clkssvwn4
    restart_file  = ckpt_0clkssvwn4.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000227722444
  iter     1 energy =  -74.4588817851 delta = 7.47315e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000097533954
  iter     2 energy =  -74.6141039864 delta = 4.50762e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000142042415
  iter     3 energy =  -74.7241683229 delta = 1.92142e-01
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000020385072
  iter     4 energy =  -74.7296206025 delta = 3.28170e-02
                   565 integrals
  Total integration points = 24639
  Integrated electron density error = -0.000000635689
  iter     5 energy =  -74.7296276885 delta = 1.74246e-03
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552879
  iter     6 energy =  -74.7296231453 delta = 6.10013e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552871
  iter     7 energy =  -74.7296231453 delta = 1.33681e-06

  HOMO is     1  B2 =  -0.053835
  LUMO is     4  A1 =   0.307732

  total scf energy =  -74.7296231453
Value of the MolecularEnergy:  -74.7296231453

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 2.262530e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: SVWN4
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type VWN4LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "ckpt_0clkssvwn4.in" were ignored:
    mpqc:mole:reference

                        CPU Wall
mpqc:                  1.11 1.30
  calc:                1.06 1.24
    vector:            1.06 1.24
      density:         0.01 0.00
      evals:           0.00 0.00
      extrap:          0.02 0.01
      fock:            0.96 0.98
        accum:         0.00 0.00
        init pmax:     0.00 0.00
        integrate:     0.95 0.96
        local data:    0.00 0.00
        setup:         0.00 0.00
        start thread:  0.00 0.00
        stop thread:   0.00 0.00
        sum:           0.00 0.00
        symm:          0.01 0.00
  input:               0.05 0.05

  End Time: Sun Jan  9 18:48:49 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clkssvwn4.qci0000644001335200001440000000003510250460737022435 0ustar  cljanssusersmethod: generic
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clkssvwn5.in0000644001335200001440000000140710250460737022274 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "SVWN5" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clkssvwn5.out0000644001335200001440000001142310250460737022474 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:48:51 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_0clkssvwn5
    restart_file  = ckpt_0clkssvwn5.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000227722444
  iter     1 energy =  -74.4588817851 delta = 7.47315e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000097533954
  iter     2 energy =  -74.6141039864 delta = 4.50762e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000142042415
  iter     3 energy =  -74.7241683229 delta = 1.92142e-01
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000020385072
  iter     4 energy =  -74.7296206025 delta = 3.28170e-02
                   565 integrals
  Total integration points = 24639
  Integrated electron density error = -0.000000635689
  iter     5 energy =  -74.7296276885 delta = 1.74246e-03
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552879
  iter     6 energy =  -74.7296231453 delta = 6.10013e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552871
  iter     7 energy =  -74.7296231453 delta = 1.33681e-06

  HOMO is     1  B2 =  -0.053835
  LUMO is     4  A1 =   0.307732

  total scf energy =  -74.7296231453
Value of the MolecularEnergy:  -74.7296231453

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 2.262530e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: SVWN5
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type VWN5LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "ckpt_0clkssvwn5.in" were ignored:
    mpqc:mole:reference

                        CPU Wall
mpqc:                  0.85 1.00
  calc:                0.81 0.94
    vector:            0.81 0.94
      density:         0.00 0.00
      evals:           0.01 0.00
      extrap:          0.01 0.01
      fock:            0.70 0.71
        accum:         0.00 0.00
        init pmax:     0.00 0.00
        integrate:     0.70 0.70
        local data:    0.00 0.00
        setup:         0.00 0.00
        start thread:  0.00 0.00
        stop thread:   0.00 0.00
        sum:           0.00 0.00
        symm:          0.00 0.00
  input:               0.04 0.05

  End Time: Sun Jan  9 18:48:52 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clkssvwn5.qci0000644001335200001440000000003510250460737022436 0ustar  cljanssusersmethod: generic
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clksxalpha.in0000644001335200001440000000141010250460737022461 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "XALPHA" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clksxalpha.out0000644001335200001440000001132710250460737022672 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:48:56 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_0clksxalpha
    restart_file  = ckpt_0clksxalpha.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000227722444
  iter     1 energy =  -74.1961638006 delta = 7.47315e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000097329966
  iter     2 energy =  -74.3516253665 delta = 4.52070e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000142334169
  iter     3 energy =  -74.4615852232 delta = 1.94223e-01
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000020382168
  iter     4 energy =  -74.4675621214 delta = 3.44031e-02
                   565 integrals
  Total integration points = 24639
  Integrated electron density error = -0.000000634714
  iter     5 energy =  -74.4675730582 delta = 1.84471e-03
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001553384
  iter     6 energy =  -74.4675681875 delta = 6.01970e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001553376
  iter     7 energy =  -74.4675681875 delta = 1.74955e-06

  HOMO is     1  B2 =  -0.019420
  LUMO is     4  A1 =   0.341158

  total scf energy =  -74.4675681875
Value of the MolecularEnergy:  -74.4675681875

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 2.627590e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: XALPHA
      Sum of Functionals:
        +1.0000000000000000
          XalphaFunctional: alpha =   0.70000000
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "ckpt_0clksxalpha.in" were ignored:
    mpqc:mole:reference

                        CPU Wall
mpqc:                  0.58 0.80
  calc:                0.54 0.72
    vector:            0.54 0.72
      density:         0.00 0.00
      evals:           0.00 0.00
      extrap:          0.01 0.01
      fock:            0.45 0.45
        accum:         0.00 0.00
        init pmax:     0.00 0.00
        integrate:     0.44 0.44
        local data:    0.00 0.00
        setup:         0.00 0.00
        start thread:  0.00 0.00
        stop thread:   0.00 0.00
        sum:           0.00 0.00
        symm:          0.00 0.00
  input:               0.04 0.05

  End Time: Sun Jan  9 18:48:57 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clksxalpha.qci0000644001335200001440000000003510250460737022631 0ustar  cljanssusersmethod: generic
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clscf.out0000644001335200001440000001214410250460737021630 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:49:00 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 15983614 bytes
      nuclear repulsion energy =    9.1571164826

                       565 integrals
      iter     1 energy =  -74.6468200605 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205737 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588686 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496992 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021278 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024807 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024819 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024819

  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_0clscf
    restart_file  = ckpt_0clscf.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  iter     1 energy =  -74.9607024819 delta = 7.73012e-01
                   565 integrals
  iter     2 energy =  -74.9607024819 delta = 1.42037e-09

  HOMO is     1  B2 =  -0.386942
  LUMO is     4  A1 =   0.592900

  total scf energy =  -74.9607024819
Value of the MolecularEnergy:  -74.9607024819

  Function Parameters:
    value_accuracy    = 3.528193e-10 (1.000000e-06) (computed)
    gradient_accuracy = 0.000000e+00 (1.000000e-06)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3693729400]
         2     H [    0.7839759000     0.0000000000    -0.1846864700]
         3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

  GaussianBasisSet:
    nbasis = 7
    nshell = 4
    nprim  = 12
    name = "STO-3G"
  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 5
    docc = [ 3 0 1 1 ]

                          CPU Wall
mpqc:                    0.10 0.14
  calc:                  0.02 0.04
    vector:              0.02 0.04
      density:           0.00 0.00
      evals:             0.00 0.00
      extrap:            0.00 0.00
      fock:              0.00 0.00
        accum:           0.00 0.00
        ao_gmat:         0.00 0.00
          start thread:  0.00 0.00
          stop thread:   0.00 0.00
        init pmax:       0.00 0.00
        local data:      0.00 0.00
        setup:           0.00 0.00
        sum:             0.00 0.00
        symm:            0.00 0.00
  input:                 0.08 0.08
    vector:              0.02 0.02
      density:           0.00 0.00
      evals:             0.00 0.00
      extrap:            0.00 0.00
      fock:              0.02 0.01
        accum:           0.00 0.00
        ao_gmat:         0.00 0.00
          start thread:  0.00 0.00
          stop thread:   0.00 0.00
        init pmax:       0.00 0.00
        local data:      0.00 0.00
        setup:           0.00 0.00
        sum:             0.00 0.00
        symm:            0.02 0.00

  End Time: Sun Jan  9 18:49:00 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0clscf.qci0000644001335200001440000000003110250460737021565 0ustar  cljanssusersmethod: scf
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0efcopt.in0000644001335200001440000000301010250460737021605 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = C1
  angstroms = yes
  { atoms geometry } = {
    N     [     0.51607603     0.04519735    -0.95614194 ]
    H     [    -0.19547589     0.17839942    -1.65845361 ]
    C     [     0.03095251    -0.69526932     0.25445565 ]
    C     [    -0.06456519     0.77121302     0.60822996 ]
    H     [     0.85374037     1.04857415    -0.32020191 ]
    H     [    -0.88816493    -1.22489056     0.08294898 ]
    H     [     0.79530751    -1.28353418     0.71918150 ]
    H     [    -1.04787041     1.16031014     0.35868556 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  restart = no
  checkpoint = yes
  savestate = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
    followed:(
      coor: [
        :(atoms = [1 5])
        :(atoms = [4 5])
      ]
      coef = [     1.0 -1.0]
    )
  )
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 16000000
  )
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 1
    function = $..:mole
    transition_state = yes
    hessian = [ [ -0.1 ] ]
    mode_following = yes
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0efcopt.out0000644001335200001440000002322710250460737022022 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:49:02 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 5
           adding bond between 4 and 5

  IntCoorGen: generated 31 coordinates.
  Forming fixed optimization coordinates:
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 18 coordinates
      found 18 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  docc = [ 12 ]
  nbasis = 20

  performing a transition state search


  Molecular formula C2H5N

  MPQC options:
    matrixkit     = 
    filename      = ckpt_0efcopt
    restart_file  = ckpt_0efcopt.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 68970 bytes
  integral cache = 15927670 bytes
  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):            20
  Maximum orthogonalization residual = 2.55696
  Minimum orthogonalization residual = 0.223165
  nuclear repulsion energy =   73.5549148755

                 26012 integrals
  iter     1 energy = -130.6446624914 delta = 3.70716e-01
                 25833 integrals
  iter     2 energy = -131.1835195130 delta = 1.03565e-01
                 26279 integrals
  iter     3 energy = -131.2257555702 delta = 4.11323e-02
                 25987 integrals
  iter     4 energy = -131.2326978492 delta = 1.50162e-02
                 25760 integrals
  iter     5 energy = -131.2340678241 delta = 7.35886e-03
                 26325 integrals
  iter     6 energy = -131.2342328480 delta = 2.12588e-03
                 26141 integrals
  iter     7 energy = -131.2342823477 delta = 1.28980e-03
                 25961 integrals
  iter     8 energy = -131.2342934408 delta = 6.27890e-04
                 25778 integrals
  iter     9 energy = -131.2342954989 delta = 3.24430e-04
                 26578 integrals
  iter    10 energy = -131.2342946913 delta = 4.97908e-05
                 25859 integrals
  iter    11 energy = -131.2342946984 delta = 1.20198e-05
                 26717 integrals
  iter    12 energy = -131.2342946947 delta = 3.34890e-06
                 26066 integrals
  iter    13 energy = -131.2342946955 delta = 1.59165e-06

  HOMO is    12   A =  -0.270461
  LUMO is    13   A =   0.307760

  total scf energy = -131.2342946955

  SCF::compute: gradient accuracy = 1.0000000e-04

  Total Gradient:
       1   N  -0.0432715966  -0.0017416678  -0.0457530162
       2   H   0.0322275210  -0.0081024476   0.0150617185
       3   C   0.0097156324  -0.0289153650   0.0199521842
       4   C  -0.0264597371   0.0050510234  -0.0038630894
       5   H   0.0170565304   0.0150299237   0.0105115051
       6   H   0.0078793903   0.0081719426   0.0006772450
       7   H  -0.0101387386   0.0102676610  -0.0066418537
       8   H   0.0129909981   0.0002389297   0.0100553066

  
 following mode 0
  lambda_p = 0.00040193
  lambda_n = -0.011841

  Max Gradient     :   0.0457530162   0.0001000000  no
  Max Displacement :   0.2021488766   0.0001000000  no
  Gradient*Displace:   0.0112198344   0.0001000000  no

  taking step of size 0.283760

  CLHF: changing atomic coordinates:
  Molecular formula: C2H5N
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     N [    0.5251591375     0.0487136247    -0.9235258393]
       2     H [   -0.2737564956     0.2374574670    -1.5923756935]
       3     C [    0.0413545159    -0.6917512614     0.2544267847]
       4     C [   -0.0420870079     0.7719461365     0.5821253848]
       5     H [    0.8511869099     1.0191151665    -0.2902163762]
       6     H [   -0.8878003417    -1.2332560029     0.0749066407]
       7     H [    0.8181504689    -1.2947765776     0.7316503151]
       8     H [   -1.0322071870     1.1425514672     0.2517129736]
    }
  )
  Atomic Masses:
     14.00307    1.00783   12.00000   12.00000    1.00783
      1.00783    1.00783    1.00783
  The optimization has NOT converged.

  Function Parameters:
    value_accuracy    = 6.126965e-07 (1.000000e-06)
    gradient_accuracy = 6.126965e-05 (1.000000e-04)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H5N
    molecule: (
      symmetry = c1
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.5251591375     0.0487136247    -0.9235258393]
         2     H [   -0.2737564956     0.2374574670    -1.5923756935]
         3     C [    0.0413545159    -0.6917512614     0.2544267847]
         4     C [   -0.0420870079     0.7719461365     0.5821253848]
         5     H [    0.8511869099     1.0191151665    -0.2902163762]
         6     H [   -0.8878003417    -1.2332560029     0.0749066407]
         7     H [    0.8181504689    -1.2947765776     0.7316503151]
         8     H [   -1.0322071870     1.1425514672     0.2517129736]
      }
    )
    Atomic Masses:
       14.00307    1.00783   12.00000   12.00000    1.00783
        1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.05889    1    2         N-H
      STRE       s2     1.47307    1    3         N-C
      STRE       s3     1.50225    3    4         C-C
      STRE       s4     1.20377    1    5         N-H
      STRE       s5     1.27280    4    5         C-H
      STRE       s6     1.09031    3    6         C-H
      STRE       s7     1.09307    3    7         C-H
      STRE       s8     1.10764    4    8         C-H
    Bends:
      BEND       b1   110.29828    2    1    3      H-N-C
      BEND       b2    72.71715    1    3    4      N-C-C
      BEND       b3    90.79943    1    5    4      N-H-C
      BEND       b4   113.13933    2    1    5      H-N-H
      BEND       b5    94.21313    3    1    5      C-N-H
      BEND       b6    90.04133    3    4    5      C-C-H
      BEND       b7   113.44537    1    3    6      N-C-H
      BEND       b8   118.19582    4    3    6      C-C-H
      BEND       b9   113.14344    1    3    7      N-C-H
      BEND      b10   118.80038    4    3    7      C-C-H
      BEND      b11   113.79762    6    3    7      H-C-H
      BEND      b12   108.09442    3    4    8      C-C-H
      BEND      b13   110.97337    5    4    8      H-C-H
    Torsions:
      TORS       t1   -91.61697    2    1    3    4   H-N-C-C
      TORS       t2    24.95814    5    1    3    4   H-N-C-C
      TORS       t3   -23.45277    1    3    4    5   N-C-C-H
      TORS       t4    88.68235    1    3    4    8   N-C-C-H
      TORS       t5    85.79234    2    1    5    4   H-N-H-C
      TORS       t6   -28.39744    3    1    5    4   C-N-H-C
      TORS       t7    27.71577    3    4    5    1   C-C-H-N
      TORS       t8   -81.72898    8    4    5    1   H-C-H-N
    Out of Plane:
      OUT        o1    57.01458    2    1    3    5   H-N-C-H
      OUT        o2   -61.70138    8    4    3    5   H-C-C-H
    Followed:
      SUM               -0.1304475391
          1.0000000000 STRE              1.20377    1    5         N-H
         -1.0000000000 STRE              1.27280    4    5         C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 20
    nshell = 11
    nprim  = 33
    name = "STO-3G"
  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 12
    docc = [ 12 ]

                               CPU Wall
mpqc:                         0.59 0.89
  calc:                       0.54 0.83
    compute gradient:         0.32 0.32
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.00 0.01
      two electron gradient:  0.29 0.29
        contribution:         0.26 0.26
          start thread:       0.26 0.26
          stop thread:        0.00 0.00
        setup:                0.03 0.03
    vector:                   0.19 0.45
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.13 0.12
        accum:                0.00 0.00
        ao_gmat:              0.13 0.12
          start thread:       0.13 0.12
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.05 0.06

  End Time: Sun Jan  9 18:49:03 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0efcopt.qci0000644001335200001440000000003210250460737021754 0ustar  cljanssusersmethod: scf
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0hsosksxalpha.in0000644001335200001440000000102510250460737023041 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [ 0.0 0.0 0.0 ]
    H     [ 0.0 0.0 1.0 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "XALPHA" )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0hsosksxalpha.out0000644001335200001440000001130110250460737023240 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:49:06 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  HSOSSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     1     1
  Maximum orthogonalization residual = 1.63055
  Minimum orthogonalization residual = 0.398251
  docc = [ 2 0 1 1 ]
  socc = [ 1 0 0 0 ]

  Molecular formula HO

  MPQC options:
    matrixkit     = 
    filename      = ckpt_0hsosksxalpha
    restart_file  = ckpt_0hsosksxalpha.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-06

  nuclear repulsion energy =    4.2334179920

                   510 integrals
  Total integration points = 2706
  Integrated electron density error = -0.000163456595
  iter     1 energy =  -73.2888201071 delta = 8.39848e-01
                   510 integrals
  Total integration points = 2706
  Integrated electron density error = -0.000254021652
  iter     2 energy =  -73.6551903547 delta = 2.00969e-01
                   510 integrals
  Total integration points = 7602
  Integrated electron density error = 0.000009308023
  iter     3 energy =  -73.6573548027 delta = 2.21584e-02
                   510 integrals
  Total integration points = 7602
  Integrated electron density error = 0.000009227793
  iter     4 energy =  -73.6575099616 delta = 6.76777e-03
                   510 integrals
  Total integration points = 16558
  Integrated electron density error = 0.000003918516
  iter     5 energy =  -73.6575074503 delta = 1.66620e-03
                   510 integrals
  Total integration points = 16558
  Integrated electron density error = 0.000003918379
  iter     6 energy =  -73.6575081060 delta = 4.38271e-04
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062443
  iter     7 energy =  -73.6575055984 delta = 6.84162e-05
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062443
  iter     8 energy =  -73.6575055991 delta = 1.26539e-05
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062438
  iter     9 energy =  -73.6575055991 delta = 2.44490e-06

  HOMO is     1  B2 =   0.024403
  LUMO is     4  A1 =   0.366171

  total scf energy =  -73.6575055991
Value of the MolecularEnergy:  -73.6575055991

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.202061e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: HO
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.0000000000]
           2     H [    0.0000000000     0.0000000000     1.0000000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783

    GaussianBasisSet:
      nbasis = 6
      nshell = 3
      nprim  = 9
      name = "STO-3G"
    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0
      ndocc = 4
      nsocc = 1
      docc = [ 2 0 1 1 ]
      socc = [ 1 0 0 0 ]

    Functional:
      Standard Density Functional: XALPHA
      Sum of Functionals:
        +1.0000000000000000
          XalphaFunctional: alpha =   0.70000000
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                        CPU Wall
mpqc:                  0.56 0.85
  calc:                0.52 0.78
    vector:            0.52 0.78
      density:         0.02 0.00
      evals:           0.00 0.01
      extrap:          0.01 0.01
      fock:            0.43 0.43
        integrate:     0.38 0.38
        start thread:  0.00 0.00
        stop thread:   0.00 0.00
  input:               0.04 0.05

  End Time: Sun Jan  9 18:49:06 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0hsosksxalpha.qci0000644001335200001440000000003510250460737023207 0ustar  cljanssusersmethod: generic
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0hsosscf.in0000644001335200001440000000073710250460737022012 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [ 0.0 0.0 0.0 ]
    H     [ 0.0 0.0 1.0 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0hsosscf.out0000644001335200001440000000716110250460737022211 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:49:10 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  HSOSSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     1     1
  Maximum orthogonalization residual = 1.63055
  Minimum orthogonalization residual = 0.398251
  docc = [ 2 0 1 1 ]
  socc = [ 1 0 0 0 ]

  Molecular formula HO

  MPQC options:
    matrixkit     = 
    filename      = ckpt_0hsosscf
    restart_file  = ckpt_0hsosscf.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-06

  nuclear repulsion energy =    4.2334179920

                   510 integrals
  iter     1 energy =  -73.6979060135 delta = 8.39848e-01
                   510 integrals
  iter     2 energy =  -74.1233026635 delta = 1.73142e-01
                   510 integrals
  iter     3 energy =  -74.1412022418 delta = 4.32738e-02
                   510 integrals
  iter     4 energy =  -74.1457333889 delta = 3.87065e-02
                   510 integrals
  iter     5 energy =  -74.1457877224 delta = 6.72488e-03
                   510 integrals
  iter     6 energy =  -74.1458062354 delta = 2.34209e-03
                   510 integrals
  iter     7 energy =  -74.1458063484 delta = 1.34780e-04
                   510 integrals
  iter     8 energy =  -74.1458063599 delta = 8.11183e-05
                   510 integrals
  iter     9 energy =  -74.1458063601 delta = 8.20546e-06
                   510 integrals
  iter    10 energy =  -74.1458063601 delta = 1.06641e-06

  HOMO is     3  A1 =  -0.237839
  LUMO is     4  A1 =   0.660770

  total scf energy =  -74.1458063601
Value of the MolecularEnergy:  -74.1458063601

  Function Parameters:
    value_accuracy    = 8.790921e-08 (1.000000e-06) (computed)
    gradient_accuracy = 0.000000e+00 (1.000000e-06)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: HO
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.0000000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783

  GaussianBasisSet:
    nbasis = 6
    nshell = 3
    nprim  = 9
    name = "STO-3G"
  SCF Parameters:
    maxiter = 100
    density_reset_frequency = 10
    level_shift = 0.250000

  HSOSSCF Parameters:
    charge = 0
    ndocc = 4
    nsocc = 1
    docc = [ 2 0 1 1 ]
    socc = [ 1 0 0 0 ]

                        CPU Wall
mpqc:                  0.12 1.05
  calc:                0.08 0.98
    vector:            0.08 0.98
      density:         0.00 0.00
      evals:           0.00 0.00
      extrap:          0.05 0.01
      fock:            0.00 0.02
        start thread:  0.00 0.00
        stop thread:   0.00 0.00
  input:               0.04 0.05

  End Time: Sun Jan  9 18:49:11 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0hsosscf.qci0000644001335200001440000000003310250460737022145 0ustar  cljanssusersmethod: roscf
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0mp2.out0000644001335200001440000001626110250460737021240 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:49:14 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_0mp2
    restart_file  = ckpt_0mp2.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      16000000 Bytes
  Static memory used per node:    840 Bytes
  Total memory used per node:     19720 Bytes
  Memory required for one pass:   19720 Bytes
  Minimum memory required:        8072 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  iter     1 energy =  -74.6468200605 delta = 7.47315e-01
                   565 integrals
  iter     2 energy =  -74.9403205737 delta = 2.28186e-01
                   565 integrals
  iter     3 energy =  -74.9595588686 delta = 6.73664e-02
                   565 integrals
  iter     4 energy =  -74.9606496992 delta = 1.99313e-02
                   565 integrals
  iter     5 energy =  -74.9607021278 delta = 4.63824e-03
                   565 integrals
  iter     6 energy =  -74.9607024807 delta = 3.51696e-04
                   565 integrals
  iter     7 energy =  -74.9607024819 delta = 2.28520e-05
                   565 integrals
  iter     8 energy =  -74.9607024819 delta = 1.57221e-07

  HOMO is     1  B2 =  -0.386942
  LUMO is     4  A1 =   0.592900

  total scf energy =  -74.9607024819

  Memory used for integral intermediates: 15938 Bytes
  Memory used for integral storage:       15964342 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  0.000% complete (0 of 10)
    working on shell pair (  1   0), 10.000% complete (1 of 10)
    working on shell pair (  1   1), 20.000% complete (2 of 10)
    working on shell pair (  2   0), 30.000% complete (3 of 10)
    working on shell pair (  2   1), 40.000% complete (4 of 10)
    working on shell pair (  2   2), 50.000% complete (5 of 10)
    working on shell pair (  3   0), 60.000% complete (6 of 10)
    working on shell pair (  3   1), 70.000% complete (7 of 10)
    working on shell pair (  3   2), 80.000% complete (8 of 10)
    working on shell pair (  3   3), 90.000% complete (9 of 10)
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.

  Largest first order coefficients (unique):
     1  -0.05481866  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     2  -0.03186323  3  A1  3  A1 ->  4  A1  4  A1 (+-+-)
     3  -0.03140095  3  A1  1  B1 ->  4  A1  2  B1 (+-+-)
     4  -0.03056878  1  B1  1  B1 ->  4  A1  4  A1 (+-+-)
     5  -0.02802046  3  A1  3  A1 ->  2  B1  2  B1 (+-+-)
     6  -0.02720709  2  A1  2  A1 ->  4  A1  4  A1 (+-+-)
     7   0.02397865  1  B1  2  A1 ->  2  B1  4  A1 (+-+-)
     8   0.02153057  3  A1  2  A1 ->  4  A1  4  A1 (+-+-)
     9  -0.01973867  1  B2  1  B2 ->  4  A1  4  A1 (+-+-)
    10  -0.01868584  3  A1  1  B1 ->  2  B1  4  A1 (+-+-)

  RHF energy [au]:                    -74.960702481928
  MP2 correlation energy [au]:         -0.035043444533
  MP2 energy [au]:                    -74.995745926461
Value of the MolecularEnergy:  -74.9957459265

  MBPT2:
    Function Parameters:
      value_accuracy    = 1.868197e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 1.868197e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3693729400]
             2     H [    0.7839759000     0.0000000000    -0.1846864700]
             3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 7
        nshell = 4
        nprim  = 12
        name = "STO-3G"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


                            CPU Wall
mpqc:                      0.07 0.11
  calc:                    0.03 0.03
    mp2-mem:               0.03 0.03
      mp2 passes:          0.01 0.00
        3. q.t.:           0.00 0.00
        4. q.t.:           0.00 0.00
        compute ecorr:     0.00 0.00
        divide (ia|jb)'s:  0.00 0.00
        erep+1.qt+2.qt:    0.01 0.00
      vector:              0.02 0.02
        density:           0.01 0.00
        evals:             0.00 0.00
        extrap:            0.00 0.01
        fock:              0.01 0.01
          accum:           0.00 0.00
          ao_gmat:         0.00 0.00
            start thread:  0.00 0.00
            stop thread:   0.00 0.00
          init pmax:       0.00 0.00
          local data:      0.00 0.00
          setup:           0.01 0.00
          sum:             0.00 0.00
          symm:            0.00 0.00
  input:                   0.04 0.06

  End Time: Sun Jan  9 18:49:14 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0mp2.qci0000644001335200001440000000003110250460737021171 0ustar  cljanssusersmethod: mp2
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0qnewtopt.in0000644001335200001440000000203010250460737022207 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = yes
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 16000000
  )
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 1
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0qnewtopt.out0000644001335200001440000001367310250460737022427 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:49:17 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_0qnewtopt
    restart_file  = ckpt_0qnewtopt.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  iter     1 energy =  -74.6468200605 delta = 7.47315e-01
                   565 integrals
  iter     2 energy =  -74.9403205737 delta = 2.28186e-01
                   565 integrals
  iter     3 energy =  -74.9595588686 delta = 6.73664e-02
                   565 integrals
  iter     4 energy =  -74.9606496992 delta = 1.99313e-02
                   565 integrals
  iter     5 energy =  -74.9607021278 delta = 4.63824e-03
                   565 integrals
  iter     6 energy =  -74.9607024807 delta = 3.51696e-04
                   565 integrals
  iter     7 energy =  -74.9607024819 delta = 2.28520e-05

  HOMO is     1  B2 =  -0.386942
  LUMO is     4  A1 =   0.592900

  total scf energy =  -74.9607024819

  SCF::compute: gradient accuracy = 1.0000000e-04

  Total Gradient:
       1   O   0.0000000000   0.0000000000  -0.0729842562
       2   H  -0.0120904587  -0.0000000000   0.0364921281
       3   H   0.0120904587  -0.0000000000   0.0364921281

  Max Gradient     :   0.0729842562   0.0001000000  no
  Max Displacement :   0.1100275910   0.0001000000  no
  Gradient*Displace:   0.0116038797   0.0001000000  no

  taking step of size 0.195457

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000     0.0000000000     0.4275970379]
       2     H [    0.7743131316     0.0000000000    -0.2137985190]
       3     H [   -0.7743131316    -0.0000000000    -0.2137985190]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  The optimization has NOT converged.

  Function Parameters:
    value_accuracy    = 1.572212e-07 (1.000000e-06)
    gradient_accuracy = 1.572212e-05 (1.000000e-04)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.4275970379]
         2     H [    0.7743131316     0.0000000000    -0.2137985190]
         3     H [   -0.7743131316    -0.0000000000    -0.2137985190]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     1.00546    1    2         O-H
      STRE       s2     1.00546    1    3         O-H
    Bends:
      BEND       b1   100.72729    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 7
    nshell = 4
    nprim  = 12
    name = "STO-3G"
  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 5
    docc = [ 3 0 1 1 ]

                               CPU Wall
mpqc:                         0.08 0.35
  calc:                       0.03 0.30
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.02 0.27
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.05 0.05

  End Time: Sun Jan  9 18:49:17 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0qnewtopt.qci0000644001335200001440000000003210250460737022355 0ustar  cljanssusersmethod: scf
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0uksxalpha.in0000644001335200001440000000102210250460737022326 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [ 0.0 0.0 0.0 ]
    H     [ 0.0 0.0 1.0 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "XALPHA" )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0uksxalpha.out0000644001335200001440000001230110250460737022531 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:49:20 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  USCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     1     1
  Maximum orthogonalization residual = 1.63055
  Minimum orthogonalization residual = 0.398251
  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 1 1 ]

  Molecular formula HO

  MPQC options:
    matrixkit     = 
    filename      = ckpt_0uksxalpha
    restart_file  = ckpt_0uksxalpha.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-06

  nuclear repulsion energy =    4.2334179920

                   510 integrals
  Total integration points = 2706
  Integrated electron density error = -0.000163434159
  iter     1 energy =  -73.2888201072 delta = 8.39848e-01
                   510 integrals
  Total integration points = 2706
  Integrated electron density error = -0.000238425439
  iter     2 energy =  -73.6404902812 delta = 1.56820e-01
                   510 integrals
  Total integration points = 2706
  Integrated electron density error = -0.000247480631
  iter     3 energy =  -73.6555684050 delta = 4.58680e-02
                   510 integrals
  Total integration points = 2706
  Integrated electron density error = -0.000253764314
  iter     4 energy =  -73.6578508417 delta = 2.15087e-02
                   510 integrals
  Total integration points = 7602
  Integrated electron density error = 0.000009243436
  iter     5 energy =  -73.6583806068 delta = 7.23405e-03
                   510 integrals
  Total integration points = 7602
  Integrated electron density error = 0.000009215525
  iter     6 energy =  -73.6584229321 delta = 2.43831e-03
                   510 integrals
  Total integration points = 16558
  Integrated electron density error = 0.000003909458
  iter     7 energy =  -73.6584098791 delta = 8.49934e-04
                   510 integrals
  Total integration points = 16558
  Integrated electron density error = 0.000003909555
  iter     8 energy =  -73.6584103201 delta = 2.58146e-04
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062484
  iter     9 energy =  -73.6584078620 delta = 7.85367e-05
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062453
  iter    10 energy =  -73.6584078673 delta = 2.38602e-05
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062432
  iter    11 energy =  -73.6584078679 delta = 7.64392e-06
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062428
  iter    12 energy =  -73.6584078679 delta = 2.40955e-06

  exact = 0.750000
        = 0.752033

  total scf energy =  -73.6584078679
Value of the MolecularEnergy:  -73.6584078679

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 7.633509e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: HO
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.0000000000]
           2     H [    0.0000000000     0.0000000000     1.0000000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783

    GaussianBasisSet:
      nbasis = 6
      nshell = 3
      nprim  = 9
      name = "STO-3G"
    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0
      nalpha = 5
      nbeta = 4
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 1 1 ]

    Functional:
      Standard Density Functional: XALPHA
      Sum of Functionals:
        +1.0000000000000000
          XalphaFunctional: alpha =   0.70000000
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                        CPU Wall
mpqc:                  0.66 0.86
  calc:                0.61 0.80
    vector:            0.61 0.80
      density:         0.02 0.01
      evals:           0.01 0.01
      extrap:          0.01 0.02
      fock:            0.52 0.51
        integrate:     0.44 0.46
        start thread:  0.00 0.00
        stop thread:   0.00 0.00
  input:               0.05 0.05

  End Time: Sun Jan  9 18:49:21 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0uksxalpha.qci0000644001335200001440000000003510250460737022477 0ustar  cljanssusersmethod: generic
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0zapt2.in0000644001335200001440000000114110250460737021370 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [ 0.0 0.0 0.0 ]
    H     [ 0.0 0.0 1.0 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0zapt2.out0000644001335200001440000001406210250460737021577 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:49:24 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  HSOSSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     1     1
  Maximum orthogonalization residual = 1.63055
  Minimum orthogonalization residual = 0.398251
  docc = [ 2 0 1 1 ]
  socc = [ 1 0 0 0 ]

  Molecular formula HO

  MPQC options:
    matrixkit     = 
    filename      = ckpt_0zapt2
    restart_file  = ckpt_0zapt2.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

    Just entered OPT2 program (opt2_v1)
  nproc = 1
  Memory available per node:      16000000 Bytes
  Total memory used per node:     9676 Bytes
  Memory required for one pass:   9676 Bytes
  Minimum memory required:        2572 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
     1      0     6       3        4       4       1     2      0     0  

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    4.2334179920

                   510 integrals
  iter     1 energy =  -73.6979060135 delta = 8.39848e-01
                   510 integrals
  iter     2 energy =  -74.1233026635 delta = 1.73142e-01
                   510 integrals
  iter     3 energy =  -74.1412022418 delta = 4.32738e-02
                   510 integrals
  iter     4 energy =  -74.1457333889 delta = 3.87065e-02
                   510 integrals
  iter     5 energy =  -74.1457877224 delta = 6.72488e-03
                   510 integrals
  iter     6 energy =  -74.1458062354 delta = 2.34209e-03
                   510 integrals
  iter     7 energy =  -74.1458063484 delta = 1.34780e-04
                   510 integrals
  iter     8 energy =  -74.1458063599 delta = 8.11183e-05
                   510 integrals
  iter     9 energy =  -74.1458063601 delta = 8.20546e-06
                   510 integrals
  iter    10 energy =  -74.1458063601 delta = 1.06641e-06
                   510 integrals
  iter    11 energy =  -74.1458063601 delta = 8.79092e-08
                   510 integrals
  iter    12 energy =  -74.1458063601 delta = 1.23255e-08

  HOMO is     3  A1 =  -0.237839
  LUMO is     4  A1 =   0.660770

  total scf energy =  -74.1458063601
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 36
  Number of shell quartets for which AO integrals
  were computed: 36
  ROHF energy [au]:                   -74.145806360129
  OPT1 energy [au]:                   -74.161344706266
  OPT2 second order correction [au]:   -0.015373793105
  OPT2 energy [au]:                   -74.161180153234
  ZAPT2 correlation energy [au]:       -0.013535517579
  ZAPT2 energy [au]:                  -74.159341877708
Value of the MolecularEnergy:  -74.1593418777

  MBPT2:
    Function Parameters:
      value_accuracy    = 8.790490e-08 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: HO
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.0000000000]
           2     H [    0.0000000000     0.0000000000     1.0000000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783

    GaussianBasisSet:
      nbasis = 6
      nshell = 3
      nprim  = 9
      name = "STO-3G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 8.790490e-10 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: HO
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.0000000000]
             2     H [    0.0000000000     0.0000000000     1.0000000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783

      GaussianBasisSet:
        nbasis = 6
        nshell = 3
        nprim  = 9
        name = "STO-3G"
      SCF Parameters:
        maxiter = 100
        density_reset_frequency = 10
        level_shift = 0.250000

      HSOSSCF Parameters:
        charge = 0
        ndocc = 4
        nsocc = 1
        docc = [ 2 0 1 1 ]
        socc = [ 1 0 0 0 ]


                              CPU Wall
mpqc:                        0.10 0.13
  calc:                      0.05 0.06
    4. quart. tr.:           0.00 0.00
      bcast0 socc_sum:       0.00 0.00
    RS loop:                 0.00 0.00
      2. quart. tr.:         0.00 0.00
      3. quart. tr.:         0.00 0.00
      PQ loop:               0.00 0.00
      bzerofast trans_int1:  0.00 0.00
      bzerofast trans_int2:  0.00 0.00
      sum int:               0.00 0.00
    collect:                 0.00 0.00
    compute ecorr:           0.00 0.00
      sum mo_int_do_so_vir:  0.00 0.00
    vector:                  0.05 0.05
      density:               0.00 0.00
      evals:                 0.00 0.01
      extrap:                0.01 0.01
      fock:                  0.03 0.03
        start thread:        0.00 0.00
        stop thread:         0.00 0.00
  input:                     0.05 0.05

  End Time: Sun Jan  9 18:49:24 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_0zapt2.qci0000644001335200001440000000003310250460737021535 0ustar  cljanssusersmethod: zapt2
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clksb3lyp.in0000644001335200001440000000017110250460737022241 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0clksb3lyp.wfn"
  do_energy = yes
  do_gradient = yes
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clksb3lyp.out0000644001335200001440000001333610250460737022451 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:49:26 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  Restored  from ckpt_0clksb3lyp.wfn

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_1clksb3lyp
    restart_file  = ckpt_0clksb3lyp.wfn
    restart       = yes
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Value of the MolecularEnergy:  -75.3100149015


  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000132622824
  iter     1 energy =  -75.3100141339 delta = 7.76320e-01
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001554225
  iter     2 energy =  -75.3100148965 delta = 3.58550e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001554227
  iter     3 energy =  -75.3100149006 delta = 2.15660e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001554228
  iter     4 energy =  -75.3100149010 delta = 3.69034e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001554222
  iter     5 energy =  -75.3100149012 delta = 3.34531e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001554222
  iter     6 energy =  -75.3100149013 delta = 1.90091e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001554223
  iter     7 energy =  -75.3100149015 delta = 6.58138e-06

  HOMO is     1  B2 =  -0.140444
  LUMO is     4  A1 =   0.345493

  total scf energy =  -75.3100149015

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000001554378
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1148740168
       2   H  -0.0376621775   0.0000000000   0.0574370084
       3   H   0.0376621775   0.0000000000   0.0574370084

  Gradient of the MolecularEnergy:
      1   -0.0000000000
      2   -0.0000000000
      3   -0.1148740168
      4   -0.0376621775
      5    0.0000000000
      6    0.0574370084
      7    0.0376621775
      8    0.0000000000
      9    0.0574370084

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.768316e-12 (1.000000e-08) (computed)
      gradient_accuracy = 4.768316e-10 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: B3LYP
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.1900000000000000
          Object of type VWN1LCFunctional
        +0.8100000000000001
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         3.34 3.54
  calc:                       3.32 3.49
    compute gradient:         0.99 0.99
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.98 0.99
        grad:                 0.98 0.99
          integrate:          0.91 0.91
          two-body:           0.00 0.01
            contribution:     0.00 0.00
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.00 0.00
    vector:                   2.33 2.50
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   2.23 2.23
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            2.21 2.21
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.02 0.04

  End Time: Sun Jan  9 18:49:30 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clksb3lyp.qci0000644001335200001440000000003610250460737022407 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clksbp86.in0000644001335200001440000000017010250460737021766 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0clksbp86.wfn"
  do_energy = yes
  do_gradient = yes
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clksbp86.out0000644001335200001440000001333210250460737022173 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:49:31 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  Restored  from ckpt_0clksbp86.wfn

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_1clksbp86
    restart_file  = ckpt_0clksbp86.wfn
    restart       = yes
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Value of the MolecularEnergy:  -75.3079369464


  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000132061511
  iter     1 energy =  -75.3078828233 delta = 7.77784e-01
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555471
  iter     2 energy =  -75.3079369317 delta = 5.76931e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555473
  iter     3 energy =  -75.3079369438 delta = 3.67287e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555473
  iter     4 energy =  -75.3079369448 delta = 7.21443e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555471
  iter     5 energy =  -75.3079369456 delta = 5.25360e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555471
  iter     6 energy =  -75.3079369459 delta = 3.14663e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555471
  iter     7 energy =  -75.3079369464 delta = 1.10689e-05

  HOMO is     1  B2 =  -0.067350
  LUMO is     4  A1 =   0.296418

  total scf energy =  -75.3079369464

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000001555634
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1281582519
       2   H  -0.0442868506   0.0000000000   0.0640791259
       3   H   0.0442868506   0.0000000000   0.0640791259

  Gradient of the MolecularEnergy:
      1   -0.0000000000
      2   -0.0000000000
      3   -0.1281582519
      4   -0.0442868506
      5    0.0000000000
      6    0.0640791259
      7    0.0442868506
      8    0.0000000000
      9    0.0640791259

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.096330e-11 (1.000000e-08) (computed)
      gradient_accuracy = 4.096330e-09 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: BP86
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type P86CFunctional
        +1.0000000000000000
          Object of type PZ81LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         3.66 3.79
  calc:                       3.63 3.74
    compute gradient:         1.03 1.03
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  1.03 1.03
        grad:                 1.03 1.03
          integrate:          0.95 0.95
          two-body:           0.01 0.01
            contribution:     0.00 0.00
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.01 0.00
    vector:                   2.60 2.71
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.01
      fock:                   2.48 2.50
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            2.48 2.48
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.03 0.03

  End Time: Sun Jan  9 18:49:35 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clksbp86.qci0000644001335200001440000000003610250460737022135 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clkshfg96.in0000644001335200001440000000017110250460737022133 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0clkshfg96.wfn"
  do_energy = yes
  do_gradient = yes
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clkshfg96.out0000644001335200001440000001301110250460737022331 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:49:36 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  Restored  from ckpt_0clkshfg96.wfn

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_1clkshfg96
    restart_file  = ckpt_0clkshfg96.wfn
    restart       = yes
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Value of the MolecularEnergy:  -74.9421966106


  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000130593904
  iter     1 energy =  -74.9422217736 delta = 7.78071e-01
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555434
  iter     2 energy =  -74.9421965990 delta = 5.05354e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555436
  iter     3 energy =  -74.9421966091 delta = 3.60892e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555437
  iter     4 energy =  -74.9421966096 delta = 5.69108e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555434
  iter     5 energy =  -74.9421966101 delta = 4.04723e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555435
  iter     6 energy =  -74.9421966104 delta = 3.92510e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555435
  iter     7 energy =  -74.9421966106 delta = 6.92482e-06

  HOMO is     1  B2 =  -0.028266
  LUMO is     4  A1 =   0.332203

  total scf energy =  -74.9421966106

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000001555602
  Total Gradient:
       1   O  -0.0000000001  -0.0000000000  -0.1435144069
       2   H  -0.0546856896   0.0000000001   0.0717572034
       3   H   0.0546856896  -0.0000000000   0.0717572035

  Gradient of the MolecularEnergy:
      1   -0.0000000001
      2   -0.0000000000
      3   -0.1435144069
      4   -0.0546856896
      5    0.0000000001
      6    0.0717572034
      7    0.0546856896
      8   -0.0000000000
      9    0.0717572035

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 2.978335e-11 (1.000000e-08) (computed)
      gradient_accuracy = 2.978335e-09 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: HFG96
      Sum of Functionals:
        +1.0000000000000000
          Object of type G96XFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         2.18 2.23
  calc:                       2.15 2.19
    compute gradient:         0.81 0.81
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.81 0.81
        grad:                 0.81 0.81
          integrate:          0.73 0.73
          two-body:           0.01 0.01
            contribution:     0.00 0.00
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.01 0.00
    vector:                   1.34 1.38
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   1.25 1.27
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            1.24 1.25
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.03 0.03

  End Time: Sun Jan  9 18:49:38 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clkshfg96.qci0000644001335200001440000000003610250460737022301 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clkskmlyp.in0000644001335200001440000000017110406111422022327 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0clkskmlyp.wfn"
  do_energy = yes
  do_gradient = yes
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clkskmlyp.out0000644001335200001440000001357210406111422022541 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.1-beta

  Machine:    x86_64-unknown-linux-gnu
  User:       mlleinin@pulsar
  Start Time: Tue Feb 21 01:10:37 2006

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/atominfo.kv.

  Restored  from ckpt_0clkskmlyp.wfn

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ./ckpt_1clkskmlyp
    restart_file  = ckpt_0clkskmlyp.wfn
    restart       = yes
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Value of the MolecularEnergy:  -75.1919264055


  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    9.1571164826

  integral intermediate storage = 16350 bytes
  integral cache = 15983202 bytes
  Beginning iterations.  Basis is STO-3G.
                   565 integrals
  Total integration points = 4009
  Integrated electron density error = 0.000131534210
  iter     1 energy =  -75.1919858542 delta = 7.73672e-01
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552078
  iter     2 energy =  -75.1919264029 delta = 2.44037e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552079
  iter     3 energy =  -75.1919264050 delta = 1.32953e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552079
  iter     4 energy =  -75.1919264052 delta = 3.27004e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552079
  iter     5 energy =  -75.1919264054 delta = 2.98428e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552075
  iter     6 energy =  -75.1919264055 delta = 2.29782e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552076
  iter     7 energy =  -75.1919264055 delta = 2.63520e-06

  HOMO is     1  B2 =  -0.272916
  LUMO is     4  A1 =   0.435364
 SCF::compute_vector() Temporary checkpoint file failed to delete. 

  total scf energy =  -75.1919264055

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000001552238
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0834605068
       2   H  -0.0193618998  -0.0000000000   0.0417302534
       3   H   0.0193618998   0.0000000000   0.0417302534

  Gradient of the MolecularEnergy:
      1   -0.0000000000
      2    0.0000000000
      3   -0.0834605068
      4   -0.0193618998
      5   -0.0000000000
      6    0.0417302534
      7    0.0193618998
      8    0.0000000000
      9    0.0417302534

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.920274e-13 (1.000000e-08) (computed)
      gradient_accuracy = 6.920274e-11 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    Electronic basis:
      GaussianBasisSet:
        nbasis = 7
        nshell = 4
        nprim  = 12
        name = "STO-3G"
    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: KMLYP
      Sum of Functionals:
        +0.5570000000000001 Hartree-Fock Exchange
        +0.4430000000000000
          Object of type SlaterXFunctional
        +0.5520000000000000
          Object of type VWN1LCFunctional
        +0.4480000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         2.21 2.24
  calc:                       2.19 2.22
    compute gradient:         0.73 0.74
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.72 0.74
        grad:                 0.72 0.74
          integrate:          0.69 0.70
          two-body:           0.00 0.01
            contribution:     0.00 0.00
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.00 0.00
    vector:                   1.46 1.47
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   1.41 1.43
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            1.40 1.41
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.02 0.02

  End Time: Tue Feb 21 01:10:39 2006

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clkskmlyp.qci0000644001335200001440000000003610406111422022475 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clksmpwpw91.in0000644001335200001440000000017310250460737022536 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0clksmpwpw91.wfn"
  do_energy = yes
  do_gradient = yes
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clksmpwpw91.out0000644001335200001440000001313010250460737022734 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:49:39 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  Restored  from ckpt_0clksmpwpw91.wfn

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_1clksmpwpw91
    restart_file  = ckpt_0clksmpwpw91.wfn
    restart       = yes
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Value of the MolecularEnergy:  -75.3432231676


  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000132184870
  iter     1 energy =  -75.3432754924 delta = 7.77766e-01
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555462
  iter     2 energy =  -75.3432231574 delta = 4.83151e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555464
  iter     3 energy =  -75.3432231658 delta = 3.09598e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555464
  iter     4 energy =  -75.3432231665 delta = 5.72038e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555463
  iter     5 energy =  -75.3432231670 delta = 4.38180e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555464
  iter     6 energy =  -75.3432231672 delta = 2.23370e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555464
  iter     7 energy =  -75.3432231676 delta = 8.85841e-06

  HOMO is     1  B2 =  -0.069031
  LUMO is     4  A1 =   0.294535

  total scf energy =  -75.3432231676

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000001555627
  Total Gradient:
       1   O  -0.0000000003  -0.0000000138  -0.1265965503
       2   H  -0.0435533287   0.0000000069   0.0632982752
       3   H   0.0435533290   0.0000000069   0.0632982751

  Gradient of the MolecularEnergy:
      1   -0.0000000003
      2   -0.0000000138
      3   -0.1265965503
      4   -0.0435533287
      5    0.0000000069
      6    0.0632982752
      7    0.0435533290
      8    0.0000000069
      9    0.0632982751

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 1.143899e-09 (1.000000e-08) (computed)
      gradient_accuracy = 1.143899e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: mPWPW91
      Sum of Functionals:
        +1.0000000000000000
          Object of type mPW91XFunctional
        +1.0000000000000000
          Object of type PW91CFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         8.65 8.68
  calc:                       8.62 8.65
    compute gradient:         1.72 1.72
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  1.71 1.71
        grad:                 1.71 1.71
          integrate:          1.64 1.64
          two-body:           0.00 0.01
            contribution:     0.00 0.00
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.00 0.00
    vector:                   6.90 6.93
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   6.81 6.79
        accum:                0.00 0.00
        init pmax:            0.01 0.00
        integrate:            6.77 6.77
        local data:           0.01 0.00
        setup:                0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00
  input:                      0.02 0.03

  End Time: Sun Jan  9 18:49:48 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clksmpwpw91.qci0000644001335200001440000000003610250460737022702 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clkspbe.in0000644001335200001440000000016710250460737021763 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0clkspbe.wfn"
  do_energy = yes
  do_gradient = yes
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clkspbe.out0000644001335200001440000001310510250460737022160 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:49:48 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  Restored  from ckpt_0clkspbe.wfn

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_1clkspbe
    restart_file  = ckpt_0clkspbe.wfn
    restart       = yes
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Value of the MolecularEnergy:  -75.2228685703


  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000132434501
  iter     1 energy =  -75.2226832980 delta = 7.77597e-01
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555307
  iter     2 energy =  -75.2228685430 delta = 5.88893e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555311
  iter     3 energy =  -75.2228685665 delta = 4.12597e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555313
  iter     4 energy =  -75.2228685682 delta = 9.74275e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555309
  iter     5 energy =  -75.2228685692 delta = 5.28369e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555310
  iter     6 energy =  -75.2228685698 delta = 4.83497e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555312
  iter     7 energy =  -75.2228685703 delta = 8.10405e-06

  HOMO is     1  B2 =  -0.062013
  LUMO is     4  A1 =   0.300503

  total scf energy =  -75.2228685703

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000001555473
  Total Gradient:
       1   O  -0.0000000005  -0.0000000246  -0.1261640136
       2   H  -0.0430499046   0.0000000123   0.0630820069
       3   H   0.0430499051   0.0000000122   0.0630820067

  Gradient of the MolecularEnergy:
      1   -0.0000000005
      2   -0.0000000246
      3   -0.1261640136
      4   -0.0430499046
      5    0.0000000123
      6    0.0630820069
      7    0.0430499051
      8    0.0000000122
      9    0.0630820067

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.295573e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.295573e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: PBE
      Sum of Functionals:
        +1.0000000000000000
          Object of type PBEXFunctional
        +1.0000000000000000
          Object of type PBECFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         6.78 6.80
  calc:                       6.75 6.77
    compute gradient:         1.49 1.49
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  1.49 1.49
        grad:                 1.49 1.49
          integrate:          1.42 1.41
          two-body:           0.01 0.01
            contribution:     0.01 0.00
              start thread:   0.01 0.00
              stop thread:    0.00 0.00
            setup:            0.00 0.00
    vector:                   5.26 5.28
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   5.17 5.17
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            5.15 5.16
        local data:           0.00 0.00
        setup:                0.01 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00
  input:                      0.03 0.03

  End Time: Sun Jan  9 18:49:55 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clkspbe.qci0000644001335200001440000000003610250460737022124 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clkspw91.in0000644001335200001440000000017010250460737022007 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0clkspw91.wfn"
  do_energy = yes
  do_gradient = yes
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clkspw91.out0000644001335200001440000001337610250460737022224 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:49:55 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  Restored  from ckpt_0clkspw91.wfn

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_1clkspw91
    restart_file  = ckpt_0clkspw91.wfn
    restart       = yes
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Value of the MolecularEnergy:  -75.2765439908


  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000132477753
  iter     1 energy =  -75.2765619699 delta = 7.77581e-01
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555279
  iter     2 energy =  -75.2765439599 delta = 1.24679e-04
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555295
  iter     3 energy =  -75.2765439847 delta = 7.25699e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555292
  iter     4 energy =  -75.2765439869 delta = 1.09129e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555295
  iter     5 energy =  -75.2765439888 delta = 1.23550e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555297
  iter     6 energy =  -75.2765439895 delta = 6.93285e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555303
  iter     7 energy =  -75.2765439908 delta = 2.48602e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555301
  iter     8 energy =  -75.2765439908 delta = 1.17315e-10

  HOMO is     1  B2 =  -0.066245
  LUMO is     4  A1 =   0.296433

  total scf energy =  -75.2765439908

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000001555464
  Total Gradient:
       1   O  -0.0000000003  -0.0000000138  -0.1256037876
       2   H  -0.0430292893   0.0000000069   0.0628018939
       3   H   0.0430292895   0.0000000069   0.0628018938

  Gradient of the MolecularEnergy:
      1   -0.0000000003
      2   -0.0000000138
      3   -0.1256037876
      4   -0.0430292893
      5    0.0000000069
      6    0.0628018939
      7    0.0430292895
      8    0.0000000069
      9    0.0628018938

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.083018e-11 (1.000000e-08) (computed)
      gradient_accuracy = 4.083018e-09 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: PW91
      Sum of Functionals:
        +1.0000000000000000
          Object of type PW91XFunctional
        +1.0000000000000000
          Object of type PW91CFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         9.96 9.98
  calc:                       9.92 9.95
    compute gradient:         1.75 1.75
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  1.75 1.75
        grad:                 1.75 1.75
          integrate:          1.67 1.67
          two-body:           0.01 0.01
            contribution:     0.00 0.00
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.01 0.00
    vector:                   8.17 8.19
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   8.08 8.08
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            8.06 8.06
        local data:           0.00 0.00
        setup:                0.02 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.03 0.03

  End Time: Sun Jan  9 18:50:05 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clkspw91.qci0000644001335200001440000000003610250460737022156 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clksspz81.in0000644001335200001440000000017110250460737022175 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0clksspz81.wfn"
  do_energy = yes
  do_gradient = yes
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clksspz81.out0000644001335200001440000001312210250460737022376 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:50:06 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  Restored  from ckpt_0clksspz81.wfn

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_1clksspz81
    restart_file  = ckpt_0clksspz81.wfn
    restart       = yes
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Value of the MolecularEnergy:  -74.7248546924


  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000134717368
  iter     1 energy =  -74.7249944600 delta = 7.75115e-01
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552879
  iter     2 energy =  -74.7248546713 delta = 6.81585e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552879
  iter     3 energy =  -74.7248546889 delta = 4.28029e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552878
  iter     4 energy =  -74.7248546904 delta = 9.80976e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552872
  iter     5 energy =  -74.7248546914 delta = 6.22221e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552872
  iter     6 energy =  -74.7248546918 delta = 3.54992e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552871
  iter     7 energy =  -74.7248546924 delta = 1.26585e-05

  HOMO is     1  B2 =  -0.053308
  LUMO is     4  A1 =   0.308038

  total scf energy =  -74.7248546924

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000001553018
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1166322637
       2   H  -0.0401203298   0.0000000000   0.0583161319
       3   H   0.0401203298   0.0000000000   0.0583161319

  Gradient of the MolecularEnergy:
      1   -0.0000000000
      2   -0.0000000000
      3   -0.1166322637
      4   -0.0401203298
      5    0.0000000000
      6    0.0583161319
      7    0.0401203298
      8    0.0000000000
      9    0.0583161319

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 3.687413e-11 (1.000000e-08) (computed)
      gradient_accuracy = 3.687413e-09 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: SPZ81
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type PZ81LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         2.04 2.10
  calc:                       2.01 2.06
    compute gradient:         0.53 0.53
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.53 0.52
        grad:                 0.53 0.52
          integrate:          0.45 0.45
          two-body:           0.01 0.01
            contribution:     0.00 0.00
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.00 0.00
    vector:                   1.48 1.53
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   1.38 1.38
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            1.35 1.36
        local data:           0.00 0.00
        setup:                0.02 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.03 0.03

  End Time: Sun Jan  9 18:50:08 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clksspz81.qci0000644001335200001440000000003610250460737022343 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clkssvwn1.in0000644001335200001440000000017110250460737022266 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0clkssvwn1.wfn"
  do_energy = yes
  do_gradient = yes
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clkssvwn1.out0000644001335200001440000001312210250460737022467 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:50:09 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  Restored  from ckpt_0clkssvwn1.wfn

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_1clkssvwn1
    restart_file  = ckpt_0clkssvwn1.wfn
    restart       = yes
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Value of the MolecularEnergy:  -74.7296231453


  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000134768008
  iter     1 energy =  -74.7297704781 delta = 7.75113e-01
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552880
  iter     2 energy =  -74.7296231243 delta = 6.82631e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552880
  iter     3 energy =  -74.7296231418 delta = 4.26719e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552879
  iter     4 energy =  -74.7296231433 delta = 9.89683e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552873
  iter     5 energy =  -74.7296231443 delta = 6.25928e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552873
  iter     6 energy =  -74.7296231447 delta = 3.55373e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552872
  iter     7 energy =  -74.7296231453 delta = 1.27658e-05

  HOMO is     1  B2 =  -0.053835
  LUMO is     4  A1 =   0.307732

  total scf energy =  -74.7296231453

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000001553020
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1159955771
       2   H  -0.0397298515   0.0000000000   0.0579977885
       3   H   0.0397298515   0.0000000000   0.0579977885

  Gradient of the MolecularEnergy:
      1   -0.0000000000
      2   -0.0000000000
      3   -0.1159955771
      4   -0.0397298515
      5    0.0000000000
      6    0.0579977885
      7    0.0397298515
      8    0.0000000000
      9    0.0579977885

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 3.623298e-11 (1.000000e-08) (computed)
      gradient_accuracy = 3.623298e-09 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: SVWN1
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type VWN1LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         2.00 2.07
  calc:                       1.97 2.02
    compute gradient:         0.51 0.51
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.51 0.51
        grad:                 0.51 0.51
          integrate:          0.43 0.43
          two-body:           0.01 0.01
            contribution:     0.00 0.00
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.01 0.00
    vector:                   1.46 1.51
      density:                0.02 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.01
      fock:                   1.34 1.35
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            1.31 1.33
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00
  input:                      0.03 0.03

  End Time: Sun Jan  9 18:50:11 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clkssvwn1.qci0000644001335200001440000000003610250460737022434 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clkssvwn1rpa.in0000644001335200001440000000017410250460737022774 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0clkssvwn1rpa.wfn"
  do_energy = yes
  do_gradient = yes
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clkssvwn1rpa.out0000644001335200001440000001313610250460737023177 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:50:12 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  Restored  from ckpt_0clkssvwn1rpa.wfn

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_1clkssvwn1rpa
    restart_file  = ckpt_0clkssvwn1rpa.wfn
    restart       = yes
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Value of the MolecularEnergy:  -74.9258738417


  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000134873737
  iter     1 energy =  -74.9260242612 delta = 7.75102e-01
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552880
  iter     2 energy =  -74.9258738198 delta = 6.94540e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552880
  iter     3 energy =  -74.9258738380 delta = 4.35511e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552879
  iter     4 energy =  -74.9258738396 delta = 9.99852e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552873
  iter     5 energy =  -74.9258738406 delta = 6.34287e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552873
  iter     6 energy =  -74.9258738410 delta = 3.60231e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552873
  iter     7 energy =  -74.9258738417 delta = 1.29411e-05

  HOMO is     1  B2 =  -0.073243
  LUMO is     4  A1 =   0.288991

  total scf energy =  -74.9258738417

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000001553020
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1146725528
       2   H  -0.0388978975   0.0000000000   0.0573362764
       3   H   0.0388978975   0.0000000000   0.0573362764

  Gradient of the MolecularEnergy:
      1   -0.0000000000
      2   -0.0000000000
      3   -0.1146725528
      4   -0.0388978975
      5    0.0000000000
      6    0.0573362764
      7    0.0388978975
      8    0.0000000000
      9    0.0573362764

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 3.804589e-11 (1.000000e-08) (computed)
      gradient_accuracy = 3.804589e-09 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: SVWN1RPA
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type VWN1LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         1.96 2.01
  calc:                       1.93 1.98
    compute gradient:         0.51 0.51
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.50 0.50
        grad:                 0.50 0.50
          integrate:          0.43 0.43
          two-body:           0.00 0.01
            contribution:     0.00 0.00
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.00 0.00
    vector:                   1.42 1.47
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   1.34 1.35
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            1.34 1.33
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.03 0.03

  End Time: Sun Jan  9 18:50:14 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clkssvwn1rpa.qci0000644001335200001440000000003610250460737023137 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clkssvwn2.in0000644001335200001440000000017110250460737022267 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0clkssvwn2.wfn"
  do_energy = yes
  do_gradient = yes
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clkssvwn2.out0000644001335200001440000001312210250460737022470 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:50:15 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  Restored  from ckpt_0clkssvwn2.wfn

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_1clkssvwn2
    restart_file  = ckpt_0clkssvwn2.wfn
    restart       = yes
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Value of the MolecularEnergy:  -74.7296231453


  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000134768008
  iter     1 energy =  -74.7297704781 delta = 7.75113e-01
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552880
  iter     2 energy =  -74.7296231243 delta = 6.82631e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552880
  iter     3 energy =  -74.7296231418 delta = 4.26719e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552879
  iter     4 energy =  -74.7296231433 delta = 9.89683e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552873
  iter     5 energy =  -74.7296231443 delta = 6.25928e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552873
  iter     6 energy =  -74.7296231447 delta = 3.55373e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552872
  iter     7 energy =  -74.7296231453 delta = 1.27658e-05

  HOMO is     1  B2 =  -0.053835
  LUMO is     4  A1 =   0.307732

  total scf energy =  -74.7296231453

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000001553020
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1159955771
       2   H  -0.0397298515   0.0000000000   0.0579977885
       3   H   0.0397298515   0.0000000000   0.0579977885

  Gradient of the MolecularEnergy:
      1   -0.0000000000
      2   -0.0000000000
      3   -0.1159955771
      4   -0.0397298515
      5    0.0000000000
      6    0.0579977885
      7    0.0397298515
      8    0.0000000000
      9    0.0579977885

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 3.623298e-11 (1.000000e-08) (computed)
      gradient_accuracy = 3.623298e-09 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: SVWN2
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type VWN2LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         2.70 2.71
  calc:                       2.67 2.68
    compute gradient:         0.62 0.61
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.61 0.61
        grad:                 0.61 0.61
          integrate:          0.53 0.53
          two-body:           0.00 0.01
            contribution:     0.00 0.00
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.00 0.00
    vector:                   2.05 2.07
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.01
      fock:                   1.96 1.96
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            1.94 1.94
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00
  input:                      0.03 0.03

  End Time: Sun Jan  9 18:50:17 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clkssvwn2.qci0000644001335200001440000000003610250460737022435 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clkssvwn3.in0000644001335200001440000000017110250460737022270 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0clkssvwn3.wfn"
  do_energy = yes
  do_gradient = yes
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clkssvwn3.out0000644001335200001440000001312210250460737022471 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:50:18 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  Restored  from ckpt_0clkssvwn3.wfn

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_1clkssvwn3
    restart_file  = ckpt_0clkssvwn3.wfn
    restart       = yes
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Value of the MolecularEnergy:  -74.7296231453


  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000134768008
  iter     1 energy =  -74.7297704781 delta = 7.75113e-01
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552880
  iter     2 energy =  -74.7296231243 delta = 6.82631e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552880
  iter     3 energy =  -74.7296231418 delta = 4.26719e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552879
  iter     4 energy =  -74.7296231433 delta = 9.89683e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552873
  iter     5 energy =  -74.7296231443 delta = 6.25928e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552873
  iter     6 energy =  -74.7296231447 delta = 3.55373e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552872
  iter     7 energy =  -74.7296231453 delta = 1.27658e-05

  HOMO is     1  B2 =  -0.053835
  LUMO is     4  A1 =   0.307732

  total scf energy =  -74.7296231453

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000001553020
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1159955771
       2   H  -0.0397298515   0.0000000000   0.0579977885
       3   H   0.0397298515   0.0000000000   0.0579977885

  Gradient of the MolecularEnergy:
      1   -0.0000000000
      2   -0.0000000000
      3   -0.1159955771
      4   -0.0397298515
      5    0.0000000000
      6    0.0579977885
      7    0.0397298515
      8    0.0000000000
      9    0.0579977885

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 3.623298e-11 (1.000000e-08) (computed)
      gradient_accuracy = 3.623298e-09 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: SVWN3
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type VWN3LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         2.68 2.70
  calc:                       2.66 2.67
    compute gradient:         0.61 0.61
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.61 0.60
        grad:                 0.61 0.60
          integrate:          0.53 0.53
          two-body:           0.01 0.01
            contribution:     0.00 0.00
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.01 0.00
    vector:                   2.05 2.07
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   1.95 1.95
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            1.95 1.93
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.02 0.03

  End Time: Sun Jan  9 18:50:20 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clkssvwn3.qci0000644001335200001440000000003610250460737022436 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clkssvwn4.in0000644001335200001440000000017110250460737022271 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0clkssvwn4.wfn"
  do_energy = yes
  do_gradient = yes
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clkssvwn4.out0000644001335200001440000001312210250460737022472 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:50:21 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  Restored  from ckpt_0clkssvwn4.wfn

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_1clkssvwn4
    restart_file  = ckpt_0clkssvwn4.wfn
    restart       = yes
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Value of the MolecularEnergy:  -74.7296231453


  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000134768008
  iter     1 energy =  -74.7297704781 delta = 7.75113e-01
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552880
  iter     2 energy =  -74.7296231243 delta = 6.82631e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552880
  iter     3 energy =  -74.7296231418 delta = 4.26719e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552879
  iter     4 energy =  -74.7296231433 delta = 9.89683e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552873
  iter     5 energy =  -74.7296231443 delta = 6.25928e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552873
  iter     6 energy =  -74.7296231447 delta = 3.55373e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552872
  iter     7 energy =  -74.7296231453 delta = 1.27658e-05

  HOMO is     1  B2 =  -0.053835
  LUMO is     4  A1 =   0.307732

  total scf energy =  -74.7296231453

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000001553020
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1159955771
       2   H  -0.0397298515   0.0000000000   0.0579977885
       3   H   0.0397298515   0.0000000000   0.0579977885

  Gradient of the MolecularEnergy:
      1   -0.0000000000
      2   -0.0000000000
      3   -0.1159955771
      4   -0.0397298515
      5    0.0000000000
      6    0.0579977885
      7    0.0397298515
      8    0.0000000000
      9    0.0579977885

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 3.623298e-11 (1.000000e-08) (computed)
      gradient_accuracy = 3.623298e-09 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: SVWN4
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type VWN4LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         2.68 2.68
  calc:                       2.64 2.65
    compute gradient:         0.61 0.61
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.60 0.60
        grad:                 0.60 0.60
          integrate:          0.53 0.53
          two-body:           0.01 0.01
            contribution:     0.01 0.00
              start thread:   0.01 0.00
              stop thread:    0.00 0.00
            setup:            0.00 0.00
    vector:                   2.03 2.05
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   1.94 1.94
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            1.92 1.92
        local data:           0.00 0.00
        setup:                0.01 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00
  input:                      0.03 0.03

  End Time: Sun Jan  9 18:50:23 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clkssvwn4.qci0000644001335200001440000000003610250460737022437 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clkssvwn5.in0000644001335200001440000000017110250460740022264 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0clkssvwn5.wfn"
  do_energy = yes
  do_gradient = yes
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clkssvwn5.out0000644001335200001440000001312210250460740022465 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:50:24 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  Restored  from ckpt_0clkssvwn5.wfn

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_1clkssvwn5
    restart_file  = ckpt_0clkssvwn5.wfn
    restart       = yes
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Value of the MolecularEnergy:  -74.7296231453


  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000134768008
  iter     1 energy =  -74.7297704781 delta = 7.75113e-01
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552880
  iter     2 energy =  -74.7296231243 delta = 6.82631e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552880
  iter     3 energy =  -74.7296231418 delta = 4.26719e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552879
  iter     4 energy =  -74.7296231433 delta = 9.89683e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552873
  iter     5 energy =  -74.7296231443 delta = 6.25928e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552873
  iter     6 energy =  -74.7296231447 delta = 3.55373e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552872
  iter     7 energy =  -74.7296231453 delta = 1.27658e-05

  HOMO is     1  B2 =  -0.053835
  LUMO is     4  A1 =   0.307732

  total scf energy =  -74.7296231453

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000001553020
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1159955771
       2   H  -0.0397298515   0.0000000000   0.0579977885
       3   H   0.0397298515   0.0000000000   0.0579977885

  Gradient of the MolecularEnergy:
      1   -0.0000000000
      2   -0.0000000000
      3   -0.1159955771
      4   -0.0397298515
      5    0.0000000000
      6    0.0579977885
      7    0.0397298515
      8    0.0000000000
      9    0.0579977885

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 3.623298e-11 (1.000000e-08) (computed)
      gradient_accuracy = 3.623298e-09 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: SVWN5
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type VWN5LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         2.05 2.08
  calc:                       2.02 2.05
    compute gradient:         0.52 0.52
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.52 0.52
        grad:                 0.52 0.52
          integrate:          0.44 0.45
          two-body:           0.01 0.01
            contribution:     0.00 0.00
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.01 0.00
    vector:                   1.50 1.52
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   1.42 1.42
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            1.40 1.40
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.03 0.03

  End Time: Sun Jan  9 18:50:26 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clkssvwn5.qci0000644001335200001440000000003610250460740022432 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clksxalpha.in0000644001335200001440000000017210250460740022460 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0clksxalpha.wfn"
  do_energy = yes
  do_gradient = yes
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clksxalpha.out0000644001335200001440000001302610250460740022663 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:50:26 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  Restored  from ckpt_0clksxalpha.wfn

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_1clksxalpha
    restart_file  = ckpt_0clksxalpha.wfn
    restart       = yes
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Value of the MolecularEnergy:  -74.4675681875


  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000134653924
  iter     1 energy =  -74.4677098278 delta = 7.75508e-01
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001553386
  iter     2 energy =  -74.4675681675 delta = 6.68914e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001553386
  iter     3 energy =  -74.4675681841 delta = 4.13501e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001553385
  iter     4 energy =  -74.4675681856 delta = 9.88459e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001553378
  iter     5 energy =  -74.4675681865 delta = 6.21696e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001553378
  iter     6 energy =  -74.4675681869 delta = 3.54714e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001553377
  iter     7 energy =  -74.4675681875 delta = 1.26500e-05

  HOMO is     1  B2 =  -0.019420
  LUMO is     4  A1 =   0.341158

  total scf energy =  -74.4675681875

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000001553523
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1171336151
       2   H  -0.0405198804   0.0000000000   0.0585668075
       3   H   0.0405198804   0.0000000000   0.0585668075

  Gradient of the MolecularEnergy:
      1   -0.0000000000
      2   -0.0000000000
      3   -0.1171336151
      4   -0.0405198804
      5    0.0000000000
      6    0.0585668075
      7    0.0405198804
      8    0.0000000000
      9    0.0585668075

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 3.313400e-11 (1.000000e-08) (computed)
      gradient_accuracy = 3.313400e-09 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: XALPHA
      Sum of Functionals:
        +1.0000000000000000
          XalphaFunctional: alpha =   0.70000000
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         1.43 1.44
  calc:                       1.40 1.41
    compute gradient:         0.43 0.43
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.43 0.43
        grad:                 0.43 0.43
          integrate:          0.35 0.35
          two-body:           0.01 0.01
            contribution:     0.00 0.00
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.01 0.00
    vector:                   0.97 0.98
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.88 0.87
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            0.85 0.85
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.03 0.03

  End Time: Sun Jan  9 18:50:27 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clksxalpha.qci0000644001335200001440000000003610250460740022625 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clscf.in0000644001335200001440000000016510250460740021422 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0clscf.wfn"
  do_energy = yes
  do_gradient = yes
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clscf.out0000644001335200001440000000566010250460740021630 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:50:28 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  Restored  from ckpt_0clscf.wfn

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_1clscf
    restart_file  = ckpt_0clscf.wfn
    restart       = yes
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Value of the MolecularEnergy:  -74.9607024819


  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O   0.0000000000   0.0000000000  -0.0729842550
       2   H  -0.0120904584  -0.0000000000   0.0364921275
       3   H   0.0120904584  -0.0000000000   0.0364921275

  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3   -0.0729842550
      4   -0.0120904584
      5   -0.0000000000
      6    0.0364921275
      7    0.0120904584
      8   -0.0000000000
      9    0.0364921275

  Function Parameters:
    value_accuracy    = 3.528193e-10 (1.000000e-08) (computed)
    gradient_accuracy = 3.528193e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3693729400]
         2     H [    0.7839759000     0.0000000000    -0.1846864700]
         3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

  GaussianBasisSet:
    nbasis = 7
    nshell = 4
    nprim  = 12
    name = "STO-3G"
  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

                               CPU Wall
mpqc:                         0.04 0.04
  calc:                       0.01 0.01
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.00
  input:                      0.03 0.03

  End Time: Sun Jan  9 18:50:28 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1clscf.qci0000644001335200001440000000003210250460740021561 0ustar  cljanssusersmethod: scf
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1efcopt.in0000644001335200001440000000014310250460740021604 0ustar  cljanssusersmpqc: (
  checkpoint = yes
  savestate = no
  restart = yes
  restart_file = "ckpt_0efcopt.ckpt"
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1efcopt.out0000644001335200001440000002162610250460740022016 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:50:28 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Using symmetric orthogonalization.
  n(basis):            20
  Maximum orthogonalization residual = 2.61531
  Minimum orthogonalization residual = 0.223107

  Restored  from ckpt_0efcopt.ckpt

  Molecular formula C2H5N

  MPQC options:
    matrixkit     = 
    filename      = ckpt_1efcopt
    restart_file  = ckpt_0efcopt.ckpt
    restart       = yes
    checkpoint    = yes
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.2727487e-06

  integral intermediate storage = 68970 bytes
  integral cache = 15927670 bytes
  nuclear repulsion energy =   74.3629800287

                 26128 integrals
  iter     1 energy = -131.2300498168 delta = 3.90182e-01
                 26290 integrals
  iter     2 energy = -131.2362786266 delta = 1.06997e-02
                 26067 integrals
  iter     3 energy = -131.2371198769 delta = 4.52556e-03
                 25779 integrals
  iter     4 energy = -131.2372444730 delta = 1.97474e-03
                 26364 integrals
  iter     5 energy = -131.2372687814 delta = 7.63835e-04
                 26101 integrals
  iter     6 energy = -131.2372728120 delta = 4.34006e-04
                 25684 integrals
  iter     7 energy = -131.2372730380 delta = 1.02660e-04
                 26617 integrals
  iter     8 energy = -131.2372732023 delta = 3.78736e-05
                 25798 integrals
  iter     9 energy = -131.2372731981 delta = 1.03742e-05
                 25608 integrals
  iter    10 energy = -131.2372731948 delta = 6.53456e-06
                 26734 integrals
  iter    11 energy = -131.2372732070 delta = 1.90748e-06

  HOMO is    12   A =  -0.275727
  LUMO is    13   A =   0.324182

  total scf energy = -131.2372732070

  SCF::compute: gradient accuracy = 1.2727487e-04

  Total Gradient:
       1   N   0.0038032964   0.0032339769   0.0317930937
       2   H  -0.0148970414   0.0041376563  -0.0134041019
       3   C   0.0083678681   0.0096701330  -0.0045898733
       4   C   0.0100009879  -0.0065436390  -0.0133966965
       5   H  -0.0025710831  -0.0104126393   0.0035108732
       6   H  -0.0046800224  -0.0005319503  -0.0024298241
       7   H   0.0049803086  -0.0015264349   0.0019042859
       8   H  -0.0050043141   0.0019728972  -0.0033877570

  
 following mode 0
  lambda_p = 1.0908e-05
  lambda_n = -0.0041882

  Max Gradient     :   0.0317930937   0.0001000000  no
  Max Displacement :   0.0665718948   0.0001000000  no
  Gradient*Displace:   0.0042408182   0.0001000000  no

  taking step of size 0.207468

  CLHF: changing atomic coordinates:
  Molecular formula: C2H5N
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     N [    0.5530097723     0.0354774622    -0.9579529095]
       2     H [   -0.2639793142     0.2377094012    -1.5571473613]
       3     C [    0.0397179540    -0.6867245552     0.2468935250]
       4     C [   -0.0488969707     0.7788262096     0.5985526378]
       5     H [    0.8455173331     1.0287383731    -0.3173014392]
       6     H [   -0.8844427375    -1.2278971671     0.0720563290]
       7     H [    0.7973418443    -1.2953340810     0.7368487036]
       8     H [   -1.0382678815     1.1292043773     0.2667547046]
    }
  )
  Atomic Masses:
     14.00307    1.00783   12.00000   12.00000    1.00783
      1.00783    1.00783    1.00783
  The optimization has NOT converged.

  Function Parameters:
    value_accuracy    = 8.139600e-07 (1.272749e-06)
    gradient_accuracy = 8.139600e-05 (1.272749e-04)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H5N
    molecule: (
      symmetry = c1
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.5530097723     0.0354774622    -0.9579529095]
         2     H [   -0.2639793142     0.2377094012    -1.5571473613]
         3     C [    0.0397179540    -0.6867245552     0.2468935250]
         4     C [   -0.0488969707     0.7788262096     0.5985526378]
         5     H [    0.8455173331     1.0287383731    -0.3173014392]
         6     H [   -0.8844427375    -1.2278971671     0.0720563290]
         7     H [    0.7973418443    -1.2953340810     0.7368487036]
         8     H [   -1.0382678815     1.1292043773     0.2667547046]
      }
    )
    Atomic Masses:
       14.00307    1.00783   12.00000   12.00000    1.00783
        1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.03315    1    2         N-H
      STRE       s2     1.49556    1    3         N-C
      STRE       s3     1.50975    3    4         C-C
      STRE       s4     1.21760    1    5         N-H
      STRE       s5     1.30431    4    5         C-H
      STRE       s6     1.08513    3    6         C-H
      STRE       s7     1.08833    3    7         C-H
      STRE       s8     1.10078    4    8         C-H
    Bends:
      BEND       b1   106.87908    2    1    3      H-N-C
      BEND       b2    74.87258    1    3    4      N-C-C
      BEND       b3    92.77516    1    5    4      N-H-C
      BEND       b4   109.59965    2    1    5      H-N-H
      BEND       b5    93.00902    3    1    5      C-N-H
      BEND       b6    88.97960    3    4    5      C-C-H
      BEND       b7   113.78624    1    3    6      N-C-H
      BEND       b8   118.14184    4    3    6      C-C-H
      BEND       b9   113.19138    1    3    7      N-C-H
      BEND      b10   118.60979    4    3    7      C-C-H
      BEND      b11   112.73785    6    3    7      H-C-H
      BEND      b12   106.94944    3    4    8      C-C-H
      BEND      b13   110.10233    5    4    8      H-C-H
    Torsions:
      TORS       t1   -88.41414    2    1    3    4   H-N-C-C
      TORS       t2    23.11542    5    1    3    4   H-N-C-C
      TORS       t3   -21.47162    1    3    4    5   N-C-C-H
      TORS       t4    89.25650    1    3    4    8   N-C-C-H
      TORS       t5    83.05602    2    1    5    4   H-N-H-C
      TORS       t6   -26.05221    3    1    5    4   C-N-H-C
      TORS       t7    25.75539    3    4    5    1   C-C-H-N
      TORS       t8   -81.94081    8    4    5    1   H-C-H-N
    Out of Plane:
      OUT        o1    62.89258    2    1    3    5   H-N-C-H
      OUT        o2   -63.46281    8    4    3    5   H-C-C-H
    Followed:
      SUM               -0.1638464099
          1.0000000000 STRE              1.21760    1    5         N-H
         -1.0000000000 STRE              1.30431    4    5         C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 20
    nshell = 11
    nprim  = 33
    name = "STO-3G"
  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 12
    docc = [ 12 ]

                               CPU Wall
mpqc:                         0.54 0.57
  calc:                       0.52 0.54
    compute gradient:         0.32 0.32
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.00 0.01
      two electron gradient:  0.29 0.29
        contribution:         0.26 0.26
          start thread:       0.26 0.26
          stop thread:        0.00 0.00
        setup:                0.03 0.03
    vector:                   0.17 0.18
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.12 0.11
        accum:                0.00 0.00
        ao_gmat:              0.11 0.11
          start thread:       0.11 0.11
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.02 0.03

  End Time: Sun Jan  9 18:50:28 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1efcopt.qci0000644001335200001440000000003210250460740021747 0ustar  cljanssusersmethod: scf
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1hsosksxalpha.in0000644001335200001440000000017410250460740023040 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0hsosksxalpha.wfn"
  do_energy = yes
  do_gradient = yes
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1hsosksxalpha.out0000644001335200001440000001241510250460740023242 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:50:29 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  Restored  from ckpt_0hsosksxalpha.wfn

  Molecular formula HO

  MPQC options:
    matrixkit     = 
    filename      = ckpt_1hsosksxalpha
    restart_file  = ckpt_0hsosksxalpha.wfn
    restart       = yes
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Value of the MolecularEnergy:  -73.6575055991


  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    4.2334179920

                   510 integrals
  Total integration points = 2706
  Integrated electron density error = -0.000254927663
  iter     1 energy =  -73.6573329984 delta = 8.75005e-01
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062435
  iter     2 energy =  -73.6575055896 delta = 3.87437e-05
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062437
  iter     3 energy =  -73.6575055960 delta = 1.74212e-05
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062438
  iter     4 energy =  -73.6575055978 delta = 7.51624e-06
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062438
  iter     5 energy =  -73.6575055985 delta = 4.90617e-06
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062439
  iter     6 energy =  -73.6575055991 delta = 1.07676e-05
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062438
  iter     7 energy =  -73.6575055991 delta = 1.25711e-06
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062438
  iter     8 energy =  -73.6575055991 delta = 2.17715e-07
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062438
  iter     9 energy =  -73.6575055991 delta = 4.14203e-08

  HOMO is     1  B2 =   0.024403
  LUMO is     4  A1 =   0.366171

  total scf energy =  -73.6575055991

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 30890
  Integrated electron density error = -0.000000062515
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000   0.0246241326
       2   H   0.0000000000   0.0000000000  -0.0246241326

  Gradient of the MolecularEnergy:
      1   -0.0000000000
      2   -0.0000000000
      3    0.0246241326
      4    0.0000000000
      5    0.0000000000
      6   -0.0246241326

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 7.915399e-09 (1.000000e-08) (computed)
      gradient_accuracy = 7.915399e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: HO
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.0000000000]
           2     H [    0.0000000000     0.0000000000     1.0000000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783

    GaussianBasisSet:
      nbasis = 6
      nshell = 3
      nprim  = 9
      name = "STO-3G"
    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 4
      nsocc = 1
      docc = [ 2 0 1 1 ]
      socc = [ 1 0 0 0 ]

    Functional:
      Standard Density Functional: XALPHA
      Sum of Functionals:
        +1.0000000000000000
          XalphaFunctional: alpha =   0.70000000
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         1.00 1.02
  calc:                       0.98 0.99
    compute gradient:         0.17 0.18
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.17 0.17
        grad:                 0.17 0.17
          integrate:          0.13 0.13
          two-body:           0.00 0.00
    vector:                   0.81 0.81
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.02 0.01
      fock:                   0.72 0.72
        integrate:            0.67 0.67
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.02 0.03

  End Time: Sun Jan  9 18:50:30 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1hsosksxalpha.qci0000644001335200001440000000003610250460740023203 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1hsosscf.in0000644001335200001440000000016710250460740022002 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0hsosscf.wfn"
  do_energy = yes
  do_gradient = yes
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1hsosscf.out0000644001335200001440000000640110250460740022200 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:50:30 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  Restored  from ckpt_0hsosscf.wfn

  Molecular formula HO

  MPQC options:
    matrixkit     = 
    filename      = ckpt_1hsosscf
    restart_file  = ckpt_0hsosscf.wfn
    restart       = yes
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Value of the MolecularEnergy:  -74.1458063601


  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    4.2334179920

                   510 integrals
  iter     1 energy =  -74.1458063601 delta = 8.86546e-01
                   510 integrals
  iter     2 energy =  -74.1458063601 delta = 6.62968e-09

  HOMO is     3  A1 =  -0.237839
  LUMO is     4  A1 =   0.660770

  total scf energy =  -74.1458063601

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0220594870
       2   H   0.0000000000   0.0000000000  -0.0220594870

  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0220594870
      4    0.0000000000
      5    0.0000000000
      6   -0.0220594870

  Function Parameters:
    value_accuracy    = 4.451503e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.451503e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: HO
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.0000000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783

  GaussianBasisSet:
    nbasis = 6
    nshell = 3
    nprim  = 9
    name = "STO-3G"
  SCF Parameters:
    maxiter = 100
    density_reset_frequency = 10
    level_shift = 0.250000

  HSOSSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    nsocc = 1
    docc = [ 2 0 1 1 ]
    socc = [ 1 0 0 0 ]

                               CPU Wall
mpqc:                         0.04 0.05
  calc:                       0.01 0.03
    compute gradient:         0.00 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
    vector:                   0.01 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.03 0.03

  End Time: Sun Jan  9 18:50:30 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1hsosscf.qci0000644001335200001440000000003410250460740022141 0ustar  cljanssusersmethod: roscf
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1mp2.out0000644001335200001440000002064410250460740021233 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:50:30 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  Restored  from ckpt_0mp2.wfn

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_1mp2
    restart_file  = ckpt_0mp2.wfn
    restart       = yes
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Value of the MolecularEnergy:  -74.9957459265


  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      16000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     20616 Bytes
  Memory required for one pass:   20616 Bytes
  Minimum memory required:        8968 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  Memory used for integral intermediates: 57422 Bytes
  Memory used for integral storage:       15921962 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  0.000% complete (0 of 10)
    working on shell pair (  1   0), 10.000% complete (1 of 10)
    working on shell pair (  1   1), 20.000% complete (2 of 10)
    working on shell pair (  2   0), 30.000% complete (3 of 10)
    working on shell pair (  2   1), 40.000% complete (4 of 10)
    working on shell pair (  2   2), 50.000% complete (5 of 10)
    working on shell pair (  3   0), 60.000% complete (6 of 10)
    working on shell pair (  3   1), 70.000% complete (7 of 10)
    working on shell pair (  3   2), 80.000% complete (8 of 10)
    working on shell pair (  3   3), 90.000% complete (9 of 10)
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  0.000% complete (0 of 10)
    working on shell pair (  1   0), 10.000% complete (1 of 10)
    working on shell pair (  1   1), 20.000% complete (2 of 10)
    working on shell pair (  2   0), 30.000% complete (3 of 10)
    working on shell pair (  2   1), 40.000% complete (4 of 10)
    working on shell pair (  2   2), 50.000% complete (5 of 10)
    working on shell pair (  3   0), 60.000% complete (6 of 10)
    working on shell pair (  3   1), 70.000% complete (7 of 10)
    working on shell pair (  3   2), 80.000% complete (8 of 10)
    working on shell pair (  3   3), 90.000% complete (9 of 10)
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.05481866  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     2  -0.03186323  3  A1  3  A1 ->  4  A1  4  A1 (+-+-)
     3  -0.03140095  3  A1  1  B1 ->  4  A1  2  B1 (+-+-)
     4  -0.03056878  1  B1  1  B1 ->  4  A1  4  A1 (+-+-)
     5  -0.02802046  3  A1  3  A1 ->  2  B1  2  B1 (+-+-)
     6  -0.02720709  2  A1  2  A1 ->  4  A1  4  A1 (+-+-)
     7   0.02397865  1  B1  2  A1 ->  2  B1  4  A1 (+-+-)
     8   0.02153057  3  A1  2  A1 ->  4  A1  4  A1 (+-+-)
     9  -0.01973867  1  B2  1  B2 ->  4  A1  4  A1 (+-+-)
    10  -0.01868584  3  A1  1  B1 ->  2  B1  4  A1 (+-+-)

  RHF energy [au]:                    -74.960702481928
  MP2 correlation energy [au]:         -0.035043444533
  MP2 energy [au]:                    -74.995745926461

  D1(MP2)                =   0.00619445
  S2 matrix 1-norm       =   0.00705024
  S2 matrix inf-norm     =   0.00612560
  S2 diagnostic          =   0.00213415

  Largest S2 values (unique determinants):
     1  -0.00612560    3  A1 ->    4  A1
     2  -0.00267857    1  B1 ->    2  B1
     3   0.00092097    2  A1 ->    4  A1
     4  -0.00000367    1  A1 ->    4  A1
     5   0.00000000    3  A1 ->    2  B1
     6   0.00000000    2  A1 ->    2  B1
     7  -0.00000000    1  B1 ->    4  A1
     8   0.00000000    1  A1 ->    2  B1
     9   0.00000000    1  B2 ->    4  A1
    10   0.00000000    1  B2 ->    2  B1

  D2(MP1) =   0.07895280

  CPHF: iter =  1 rms(P) = 0.0008615939 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0000462272 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000001907 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000  -0.0000000000  -0.1043510778
       2   H  -0.0273216655  -0.0000000000   0.0521755389
       3   H   0.0273216655   0.0000000000   0.0521755389

  Gradient of the MolecularEnergy:
      1    0.0000000000
      2   -0.0000000000
      3   -0.1043510778
      4   -0.0273216655
      5   -0.0000000000
      6    0.0521755389
      7    0.0273216655
      8    0.0000000000
      9    0.0521755389

  MBPT2:
    Function Parameters:
      value_accuracy    = 1.868197e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 1.868197e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3693729400]
             2     H [    0.7839759000     0.0000000000    -0.1846864700]
             3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 7
        nshell = 4
        nprim  = 12
        name = "STO-3G"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0.0000000000
        ndocc = 5
        docc = [ 3 0 1 1 ]


                                        CPU Wall
mpqc:                                  0.07 0.07
  calc:                                0.04 0.04
    mp2-mem:                           0.04 0.04
      Laj:                             0.00 0.00
        make_gmat for Laj:             0.00 0.00
          gmat:                        0.00 0.00
      Pab and Wab:                     0.00 0.00
      Pkj and Wkj:                     0.00 0.00
        make_gmat for Wkj:             0.00 0.00
          gmat:                        0.00 0.00
      cphf:                            0.01 0.01
        gmat:                          0.01 0.00
      hcore contrib.:                  0.00 0.00
      mp2 passes:                      0.01 0.01
        1. q.b.t.:                     0.00 0.00
        2. q.b.t.:                     0.00 0.00
        3. q.t.:                       0.00 0.00
        3.qbt+4.qbt+non-sep contrib.:  0.00 0.00
        4. q.t.:                       0.00 0.00
        Pab and Wab:                   0.00 0.00
        Pkj and Wkj:                   0.00 0.00
        Waj and Laj:                   0.00 0.00
        compute ecorr:                 0.00 0.00
        divide (ia|jb)'s:              0.00 0.00
        erep+1.qt+2.qt:                0.01 0.00
      overlap contrib.:                0.00 0.00
      sep 2PDM contrib.:               0.01 0.00
  input:                               0.03 0.03

  End Time: Sun Jan  9 18:50:30 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1mp2.qci0000644001335200001440000000003210250460740021165 0ustar  cljanssusersmethod: mp2
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1qnewtopt.in0000644001335200001440000000014510250460740022207 0ustar  cljanssusersmpqc: (
  checkpoint = yes
  savestate = no
  restart = yes
  restart_file = "ckpt_0qnewtopt.ckpt"
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1qnewtopt.out0000644001335200001440000001301310250460740022406 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:50:31 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.88345
  Minimum orthogonalization residual = 0.373661

  Restored  from ckpt_0qnewtopt.ckpt

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_1qnewtopt
    restart_file  = ckpt_0qnewtopt.ckpt
    restart       = yes
    checkpoint    = yes
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 3.0070108e-06

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    8.7625686460

                   565 integrals
  iter     1 energy =  -74.9600557449 delta = 7.67347e-01
                   565 integrals
  iter     2 energy =  -74.9645681481 delta = 3.09347e-02
                   565 integrals
  iter     3 energy =  -74.9652130525 delta = 1.26253e-02
                   565 integrals
  iter     4 energy =  -74.9652938464 delta = 5.66900e-03
                   565 integrals
  iter     5 energy =  -74.9652956217 delta = 7.28193e-04
                   565 integrals
  iter     6 energy =  -74.9652956526 delta = 9.96747e-05

  HOMO is     1  B2 =  -0.391460
  LUMO is     4  A1 =   0.565640

  total scf energy =  -74.9652956526

  SCF::compute: gradient accuracy = 3.0070108e-04

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0189281475
       2   H   0.0161925632  -0.0000000000  -0.0094640738
       3   H  -0.0161925632  -0.0000000000  -0.0094640738

  Max Gradient     :   0.0189281475   0.0001000000  no
  Max Displacement :   0.0462248288   0.0001000000  no
  Gradient*Displace:   0.0014817502   0.0001000000  no

  taking step of size 0.058908

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000     0.0000000000     0.4278812080]
       2     H [    0.7498520039     0.0000000000    -0.2139406040]
       3     H [   -0.7498520039    -0.0000000000    -0.2139406040]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  The optimization has NOT converged.

  Function Parameters:
    value_accuracy    = 5.103982e-07 (3.007011e-06)
    gradient_accuracy = 5.103982e-05 (3.007011e-04)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.4278812080]
         2     H [    0.7498520039     0.0000000000    -0.2139406040]
         3     H [   -0.7498520039    -0.0000000000    -0.2139406040]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.98702    1    2         O-H
      STRE       s2     0.98702    1    3         O-H
    Bends:
      BEND       b1    98.87749    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 7
    nshell = 4
    nprim  = 12
    name = "STO-3G"
  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 5
    docc = [ 3 0 1 1 ]

                               CPU Wall
mpqc:                         0.06 0.08
  calc:                       0.03 0.05
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.00
    vector:                   0.02 0.04
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.03 0.03

  End Time: Sun Jan  9 18:50:31 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1qnewtopt.qci0000644001335200001440000000003210250460740022350 0ustar  cljanssusersmethod: scf
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1uksxalpha.in0000644001335200001440000000017110250460740022325 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0uksxalpha.wfn"
  do_energy = yes
  do_gradient = yes
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1uksxalpha.out0000644001335200001440000001312610250460740022532 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:50:31 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  Restored  from ckpt_0uksxalpha.wfn

  Molecular formula HO

  MPQC options:
    matrixkit     = 
    filename      = ckpt_1uksxalpha
    restart_file  = ckpt_0uksxalpha.wfn
    restart       = yes
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Value of the MolecularEnergy:  -73.6584078679


  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    4.2334179920

                   510 integrals
  Total integration points = 2706
  Integrated electron density error = -0.000255127035
  iter     1 energy =  -73.6582346113 delta = 8.75416e-01
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062453
  iter     2 energy =  -73.6584078593 delta = 3.66524e-05
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062442
  iter     3 energy =  -73.6584078649 delta = 1.57710e-05
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062431
  iter     4 energy =  -73.6584078667 delta = 8.03783e-06
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062428
  iter     5 energy =  -73.6584078673 delta = 4.24188e-06
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062427
  iter     6 energy =  -73.6584078677 delta = 3.20187e-06
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062429
  iter     7 energy =  -73.6584078679 delta = 4.78762e-06
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062428
  iter     8 energy =  -73.6584078679 delta = 1.16427e-06
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062427
  iter     9 energy =  -73.6584078679 delta = 3.22249e-07
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062427
  iter    10 energy =  -73.6584078679 delta = 9.37948e-08
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062427
  iter    11 energy =  -73.6584078679 delta = 2.81125e-08

  exact = 0.750000
        = 0.752033

  total scf energy =  -73.6584078679

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 30890
  Integrated electron density error = -0.000000062505
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000   0.0269024734
       2   H   0.0000000000   0.0000000000  -0.0269024734

  Gradient of the MolecularEnergy:
      1   -0.0000000000
      2   -0.0000000000
      3    0.0269024734
      4    0.0000000000
      5    0.0000000000
      6   -0.0269024734

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 8.474828e-09 (1.000000e-08) (computed)
      gradient_accuracy = 8.474828e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: HO
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.0000000000]
           2     H [    0.0000000000     0.0000000000     1.0000000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783

    GaussianBasisSet:
      nbasis = 6
      nshell = 3
      nprim  = 9
      name = "STO-3G"
    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 4
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 1 1 ]

    Functional:
      Standard Density Functional: XALPHA
      Sum of Functionals:
        +1.0000000000000000
          XalphaFunctional: alpha =   0.70000000
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         1.12 1.15
  calc:                       1.09 1.12
    compute gradient:         0.18 0.18
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.18 0.17
        grad:                 0.18 0.17
          integrate:          0.13 0.13
          two-body:           0.01 0.00
    vector:                   0.91 0.95
      density:                0.00 0.01
      evals:                  0.01 0.01
      extrap:                 0.02 0.02
      fock:                   0.83 0.84
        integrate:            0.80 0.79
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.03 0.03

  End Time: Sun Jan  9 18:50:32 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1uksxalpha.qci0000644001335200001440000000003610250460740022473 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1zapt2.in0000644001335200001440000000016410250460740021367 0ustar  cljanssusersmpqc: (
  savestate = yes
  restart = yes
  restart_file = "ckpt_0zapt2.wfn"
  do_energy = yes
  do_gradient = no
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1zapt2.out0000644001335200001440000000544410250460740021576 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:50:32 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  Restored  from ckpt_0zapt2.wfn

  Molecular formula HO

  MPQC options:
    matrixkit     = 
    filename      = ckpt_1zapt2
    restart_file  = ckpt_0zapt2.wfn
    restart       = yes
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Value of the MolecularEnergy:  -74.1593418777

  MBPT2:
    Function Parameters:
      value_accuracy    = 8.790490e-08 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: HO
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.0000000000]
           2     H [    0.0000000000     0.0000000000     1.0000000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783

    GaussianBasisSet:
      nbasis = 6
      nshell = 3
      nprim  = 9
      name = "STO-3G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 8.790490e-10 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: HO
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.0000000000]
             2     H [    0.0000000000     0.0000000000     1.0000000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783

      GaussianBasisSet:
        nbasis = 6
        nshell = 3
        nprim  = 9
        name = "STO-3G"
      SCF Parameters:
        maxiter = 100
        density_reset_frequency = 10
        level_shift = 0.250000

      HSOSSCF Parameters:
        charge = 0
        ndocc = 4
        nsocc = 1
        docc = [ 2 0 1 1 ]
        socc = [ 1 0 0 0 ]


           CPU Wall
mpqc:     0.03 0.03
  calc:   0.00 0.00
  input:  0.03 0.03

  End Time: Sun Jan  9 18:50:32 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_1zapt2.qci0000644001335200001440000000003310250460740021530 0ustar  cljanssusersmethod: zapt2
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_2efcopt.in0000644001335200001440000000014210250460740021604 0ustar  cljanssusersmpqc: (
  checkpoint = no
  savestate = no
  restart = yes
  restart_file = "ckpt_1efcopt.ckpt"
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_2efcopt.out0000644001335200001440000002162510250460740022016 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:50:33 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Using symmetric orthogonalization.
  n(basis):            20
  Maximum orthogonalization residual = 2.59659
  Minimum orthogonalization residual = 0.224245

  Restored  from ckpt_1efcopt.ckpt

  Molecular formula C2H5N

  MPQC options:
    matrixkit     = 
    filename      = ckpt_2efcopt
    restart_file  = ckpt_1efcopt.ckpt
    restart       = yes
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 7.6422247e-07

  integral intermediate storage = 68970 bytes
  integral cache = 15927670 bytes
  nuclear repulsion energy =   73.6706508643

                 26133 integrals
  iter     1 energy = -131.2337830667 delta = 3.88802e-01
                 26290 integrals
  iter     2 energy = -131.2385553481 delta = 9.40446e-03
                 26048 integrals
  iter     3 energy = -131.2391897435 delta = 4.67426e-03
                 25609 integrals
  iter     4 energy = -131.2392293799 delta = 1.19303e-03
                 26400 integrals
  iter     5 energy = -131.2392339874 delta = 3.10553e-04
                 26036 integrals
  iter     6 energy = -131.2392350845 delta = 1.58403e-04
                 25702 integrals
  iter     7 energy = -131.2392352813 delta = 8.57019e-05
                 25544 integrals
  iter     8 energy = -131.2392352967 delta = 3.68870e-05
                 26663 integrals
  iter     9 energy = -131.2392353841 delta = 9.25517e-06
                 25913 integrals
  iter    10 energy = -131.2392353816 delta = 3.10450e-06
                 26733 integrals
  iter    11 energy = -131.2392353844 delta = 8.56318e-07

  HOMO is    12   A =  -0.277565
  LUMO is    13   A =   0.298214

  total scf energy = -131.2392353844

  SCF::compute: gradient accuracy = 7.6422247e-05

  Total Gradient:
       1   N  -0.0077511591  -0.0007834083  -0.0139443385
       2   H   0.0047306346  -0.0021796280   0.0084235182
       3   C   0.0017966659  -0.0022400359   0.0015306977
       4   C  -0.0019706892   0.0036388586  -0.0127193223
       5   H   0.0015700697   0.0023876917   0.0127022545
       6   H  -0.0002217306   0.0012509918   0.0005633482
       7   H   0.0002250581  -0.0007812125   0.0010860559
       8   H   0.0016211507  -0.0012932574   0.0023577864

  
 following mode 0
  lambda_p = 0.00053332
  lambda_n = -0.0017873

  Max Gradient     :   0.0139443385   0.0001000000  no
  Max Displacement :   0.1284857450   0.0001000000  no
  Gradient*Displace:   0.0011957307   0.0001000000  no

  taking step of size 0.278911

  CLHF: changing atomic coordinates:
  Molecular formula: C2H5N
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     N [    0.5771360752     0.0226307610    -0.9527999540]
       2     H [   -0.2303532411     0.1763077167    -1.6087311376]
       3     C [    0.0384051760    -0.6786978932     0.2433129158]
       4     C [   -0.0239507826     0.7854630712     0.6155486948]
       5     H [    0.7862047822     1.0688072618    -0.3293358949]
       6     H [   -0.8934146962    -1.2053288133     0.0545126826]
       7     H [    0.7805856486    -1.3068699819     0.7314504456]
       8     H [   -1.0346129622     1.1376878977     0.3347464377]
    }
  )
  Atomic Masses:
     14.00307    1.00783   12.00000   12.00000    1.00783
      1.00783    1.00783    1.00783
  The optimization has NOT converged.

  Function Parameters:
    value_accuracy    = 4.525505e-07 (7.642225e-07)
    gradient_accuracy = 4.525505e-05 (7.642225e-05)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H5N
    molecule: (
      symmetry = c1
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.5771360752     0.0226307610    -0.9527999540]
         2     H [   -0.2303532411     0.1763077167    -1.6087311376]
         3     C [    0.0384051760    -0.6786978932     0.2433129158]
         4     C [   -0.0239507826     0.7854630712     0.6155486948]
         5     H [    0.7862047822     1.0688072618    -0.3293358949]
         6     H [   -0.8934146962    -1.2053288133     0.0545126826]
         7     H [    0.7805856486    -1.3068699819     0.7314504456]
         8     H [   -1.0346129622     1.1376878977     0.3347464377]
      }
    )
    Atomic Masses:
       14.00307    1.00783   12.00000   12.00000    1.00783
        1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.05162    1    2         N-H
      STRE       s2     1.48754    1    3         N-C
      STRE       s3     1.51202    3    4         C-C
      STRE       s4     1.23568    1    5         N-H
      STRE       s5     1.27650    4    5         C-H
      STRE       s6     1.08686    3    6         C-H
      STRE       s7     1.08798    3    7         C-H
      STRE       s8     1.10650    4    8         C-H
    Bends:
      BEND       b1   106.99854    2    1    3      H-N-C
      BEND       b2    75.89762    1    3    4      N-C-C
      BEND       b3    94.48319    1    5    4      N-H-C
      BEND       b4   108.71734    2    1    5      H-N-H
      BEND       b5    93.13772    3    1    5      C-N-H
      BEND       b6    90.37474    3    4    5      C-C-H
      BEND       b7   113.53229    1    3    6      N-C-H
      BEND       b8   118.46432    4    3    6      C-C-H
      BEND       b9   112.70109    1    3    7      N-C-H
      BEND      b10   118.47497    4    3    7      C-C-H
      BEND      b11   112.52120    6    3    7      H-C-H
      BEND      b12   106.46555    3    4    8      C-C-H
      BEND      b13   108.73503    5    4    8      H-C-H
    Torsions:
      TORS       t1   -93.18993    2    1    3    4   H-N-C-C
      TORS       t2    17.47005    5    1    3    4   H-N-C-C
      TORS       t3   -16.86863    1    3    4    5   N-C-C-H
      TORS       t4    92.81751    1    3    4    8   N-C-C-H
      TORS       t5    88.89058    2    1    5    4   H-N-H-C
      TORS       t6   -20.23919    3    1    5    4   C-N-H-C
      TORS       t7    19.86687    3    4    5    1   C-C-H-N
      TORS       t8   -87.68218    8    4    5    1   H-C-H-N
    Out of Plane:
      OUT        o1    63.48435    2    1    3    5   H-N-C-H
      OUT        o2   -64.54715    8    4    3    5   H-C-C-H
    Followed:
      SUM               -0.0771336771
          1.0000000000 STRE              1.23568    1    5         N-H
         -1.0000000000 STRE              1.27650    4    5         C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 20
    nshell = 11
    nprim  = 33
    name = "STO-3G"
  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 12
    docc = [ 12 ]

                               CPU Wall
mpqc:                         0.55 0.57
  calc:                       0.52 0.54
    compute gradient:         0.33 0.33
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.01 0.01
      two electron gradient:  0.29 0.29
        contribution:         0.27 0.26
          start thread:       0.26 0.26
          stop thread:        0.00 0.00
        setup:                0.02 0.03
    vector:                   0.16 0.18
      density:                0.00 0.00
      evals:                  0.02 0.00
      extrap:                 0.00 0.01
      fock:                   0.11 0.11
        accum:                0.00 0.00
        ao_gmat:              0.09 0.11
          start thread:       0.09 0.11
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00
  input:                      0.03 0.03

  End Time: Sun Jan  9 18:50:33 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_2efcopt.qci0000644001335200001440000000003210250460740021750 0ustar  cljanssusersmethod: scf
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_2qnewtopt.in0000644001335200001440000000014410250460740022207 0ustar  cljanssusersmpqc: (
  checkpoint = no
  savestate = no
  restart = yes
  restart_file = "ckpt_1qnewtopt.ckpt"
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_2qnewtopt.out0000644001335200001440000001301210250460740022406 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:50:33 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.91335
  Minimum orthogonalization residual = 0.361664

  Restored  from ckpt_1qnewtopt.ckpt

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_2qnewtopt
    restart_file  = ckpt_1qnewtopt.ckpt
    restart       = yes
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0655261e-06

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    8.9310141619

                   565 integrals
  iter     1 energy =  -74.9655992543 delta = 7.79917e-01
                   565 integrals
  iter     2 energy =  -74.9658114788 delta = 5.80307e-03
                   565 integrals
  iter     3 energy =  -74.9658210200 delta = 1.09592e-03
                   565 integrals
  iter     4 energy =  -74.9658214099 delta = 2.89996e-04
                   565 integrals
  iter     5 energy =  -74.9658214119 delta = 1.70445e-05
                   565 integrals
  iter     6 energy =  -74.9658214122 delta = 1.14764e-05

  HOMO is     1  B2 =  -0.393473
  LUMO is     4  A1 =   0.585729

  total scf energy =  -74.9658214122

  SCF::compute: gradient accuracy = 1.0655261e-04

  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0004917690
       2   H  -0.0049560028  -0.0000000000  -0.0002458845
       3   H   0.0049560028  -0.0000000000  -0.0002458845

  Max Gradient     :   0.0049560028   0.0001000000  no
  Max Displacement :   0.0166002198   0.0001000000  no
  Gradient*Displace:   0.0001709564   0.0001000000  no

  taking step of size 0.022950

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000     0.0000000000     0.4232792965]
       2     H [    0.7586364625     0.0000000000    -0.2116396482]
       3     H [   -0.7586364625    -0.0000000000    -0.2116396482]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  The optimization has NOT converged.

  Function Parameters:
    value_accuracy    = 3.373049e-09 (1.065526e-06)
    gradient_accuracy = 3.373049e-07 (1.065526e-04)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.4232792965]
         2     H [    0.7586364625     0.0000000000    -0.2116396482]
         3     H [   -0.7586364625    -0.0000000000    -0.2116396482]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.98927    1    2         O-H
      STRE       s2     0.98927    1    3         O-H
    Bends:
      BEND       b1   100.14665    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 7
    nshell = 4
    nprim  = 12
    name = "STO-3G"
  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 5
    docc = [ 3 0 1 1 ]

                               CPU Wall
mpqc:                         0.05 0.08
  calc:                       0.02 0.05
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.00 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.03 0.03

  End Time: Sun Jan  9 18:50:34 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_2qnewtopt.qci0000644001335200001440000000003210250460740022351 0ustar  cljanssusersmethod: scf
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clksb3lyp.in0000644001335200001440000000141010250460740022147 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "B3LYP" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clksb3lyp.out0000644001335200001440000001441410250460740022360 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:50:34 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_clksb3lyp
    restart_file  = ckpt_clksb3lyp.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000227722444
  iter     1 energy =  -75.0207268128 delta = 7.47315e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000113774885
  iter     2 energy =  -75.2656764339 delta = 3.73480e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000140148816
  iter     3 energy =  -75.3053115467 delta = 1.12846e-01
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000020311475
  iter     4 energy =  -75.3100200106 delta = 2.98120e-02
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001554243
  iter     5 energy =  -75.3100148963 delta = 2.55021e-04
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001554252
  iter     6 energy =  -75.3100149015 delta = 3.77030e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001554223
  iter     7 energy =  -75.3100149015 delta = 2.48513e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001554223
  iter     8 energy =  -75.3100149015 delta = 4.11113e-08

  HOMO is     1  B2 =  -0.140444
  LUMO is     4  A1 =   0.345493

  total scf energy =  -75.3100149015

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000001554378
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1148740168
       2   H  -0.0376621775   0.0000000000   0.0574370084
       3   H   0.0376621775   0.0000000000   0.0574370084
Value of the MolecularEnergy:  -75.3100149015


  Gradient of the MolecularEnergy:
      1   -0.0000000000
      2   -0.0000000000
      3   -0.1148740168
      4   -0.0376621775
      5    0.0000000000
      6    0.0574370084
      7    0.0376621775
      8    0.0000000000
      9    0.0574370084

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.594075e-09 (1.000000e-08) (computed)
      gradient_accuracy = 6.594075e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: B3LYP
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.1900000000000000
          Object of type VWN1LCFunctional
        +0.8100000000000001
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "ckpt_clksb3lyp.in" were ignored:
    mpqc:mole:reference

                               CPU Wall
mpqc:                         2.79 2.80
  calc:                       2.75 2.76
    compute gradient:         1.00 1.00
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.99 0.99
        grad:                 0.99 0.99
          integrate:          0.91 0.92
          two-body:           0.00 0.01
            contribution:     0.00 0.00
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.00 0.00
    vector:                   1.75 1.76
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   1.66 1.65
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            1.64 1.63
        local data:           0.00 0.00
        setup:                0.01 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.04 0.04

  End Time: Sun Jan  9 18:50:37 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clksb3lyp.qci0000644001335200001440000000003610250460740022320 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clksbp86.in0000644001335200001440000000140710250460740021703 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "BP86" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clksbp86.out0000644001335200001440000001441110250460740022103 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:50:37 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_clksbp86
    restart_file  = ckpt_clksbp86.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000227722444
  iter     1 energy =  -75.0201723152 delta = 7.47315e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000094626452
  iter     2 energy =  -75.1915598041 delta = 4.62642e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000140937842
  iter     3 energy =  -75.3003931264 delta = 2.00033e-01
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000020189340
  iter     4 energy =  -75.3079073283 delta = 3.83379e-02
                   565 integrals
  Total integration points = 24639
  Integrated electron density error = -0.000000619828
  iter     5 energy =  -75.3079339468 delta = 1.96181e-03
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555478
  iter     6 energy =  -75.3079369464 delta = 6.71589e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555470
  iter     7 energy =  -75.3079369464 delta = 1.58009e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555470
  iter     8 energy =  -75.3079369464 delta = 1.79965e-07

  HOMO is     1  B2 =  -0.067350
  LUMO is     4  A1 =   0.296418

  total scf energy =  -75.3079369464

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000001555633
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1281582516
       2   H  -0.0442868506   0.0000000000   0.0640791258
       3   H   0.0442868506   0.0000000000   0.0640791258
Value of the MolecularEnergy:  -75.3079369464


  Gradient of the MolecularEnergy:
      1   -0.0000000000
      2   -0.0000000000
      3   -0.1281582516
      4   -0.0442868506
      5    0.0000000000
      6    0.0640791258
      7    0.0442868506
      8    0.0000000000
      9    0.0640791258

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 2.617013e-09 (1.000000e-08) (computed)
      gradient_accuracy = 2.617013e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: BP86
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type P86CFunctional
        +1.0000000000000000
          Object of type PZ81LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "ckpt_clksbp86.in" were ignored:
    mpqc:mole:reference

                               CPU Wall
mpqc:                         2.84 2.86
  calc:                       2.79 2.81
    compute gradient:         1.03 1.03
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  1.02 1.03
        grad:                 1.02 1.03
          integrate:          0.95 0.95
          two-body:           0.00 0.01
            contribution:     0.00 0.00
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.00 0.00
    vector:                   1.76 1.78
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   1.68 1.68
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            1.65 1.66
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00
  input:                      0.04 0.04

  End Time: Sun Jan  9 18:50:40 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clksbp86.qci0000644001335200001440000000003610250460740022046 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clkshfg96.in0000644001335200001440000000141010250460740022041 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "HFG96" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clkshfg96.out0000644001335200001440000001407010250460740022250 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:50:40 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_clkshfg96
    restart_file  = ckpt_clkshfg96.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000227722444
  iter     1 energy =  -74.6474044625 delta = 7.47315e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000091923155
  iter     2 energy =  -74.8170437094 delta = 4.74175e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000139192182
  iter     3 energy =  -74.9352456426 delta = 2.07138e-01
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000020064366
  iter     4 energy =  -74.9421727230 delta = 3.72834e-02
                   565 integrals
  Total integration points = 24639
  Integrated electron density error = -0.000000613151
  iter     5 energy =  -74.9421958021 delta = 1.98005e-03
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555441
  iter     6 energy =  -74.9421966106 delta = 7.62779e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555434
  iter     7 energy =  -74.9421966106 delta = 7.78485e-07
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555434
  iter     8 energy =  -74.9421966106 delta = 1.36675e-07

  HOMO is     1  B2 =  -0.028266
  LUMO is     4  A1 =   0.332203

  total scf energy =  -74.9421966106

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000001555602
  Total Gradient:
       1   O  -0.0000000001  -0.0000000000  -0.1435144069
       2   H  -0.0546856896   0.0000000001   0.0717572034
       3   H   0.0546856897  -0.0000000000   0.0717572035
Value of the MolecularEnergy:  -74.9421966106


  Gradient of the MolecularEnergy:
      1   -0.0000000001
      2   -0.0000000000
      3   -0.1435144069
      4   -0.0546856896
      5    0.0000000001
      6    0.0717572034
      7    0.0546856897
      8   -0.0000000000
      9    0.0717572035

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.890946e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.890946e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: HFG96
      Sum of Functionals:
        +1.0000000000000000
          Object of type G96XFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "ckpt_clkshfg96.in" were ignored:
    mpqc:mole:reference

                               CPU Wall
mpqc:                         1.81 1.81
  calc:                       1.77 1.76
    compute gradient:         0.81 0.81
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.81 0.81
        grad:                 0.81 0.81
          integrate:          0.74 0.73
          two-body:           0.01 0.01
            contribution:     0.00 0.00
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.01 0.00
    vector:                   0.96 0.95
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.01
      fock:                   0.85 0.85
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            0.83 0.83
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.01 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00
  input:                      0.04 0.04

  End Time: Sun Jan  9 18:50:42 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clkshfg96.qci0000644001335200001440000000003610250460740022212 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clkskmlyp.in0000644001335200001440000000141010406111422022243 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "KMLYP" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clkskmlyp.out0000644001335200001440000001517110406111422022455 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.1-beta

  Machine:    x86_64-unknown-linux-gnu
  User:       mlleinin@pulsar
  Start Time: Tue Feb 21 01:10:45 2006

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/atominfo.kv.
  Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  The following keywords in "./ckpt_clkskmlyp.in" were ignored:
    mpqc:mole:reference

  MPQC options:
    matrixkit     = 
    filename      = ./ckpt_clkskmlyp
    restart_file  = ./ckpt_clkskmlyp.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    9.1571164826

  integral intermediate storage = 16350 bytes
  integral cache = 15983202 bytes
  Beginning iterations.  Basis is STO-3G.
                   565 integrals
  Total integration points = 4009
  Integrated electron density error = 0.000223581688
  iter     1 energy =  -74.9023650493 delta = 7.47315e-01
                   565 integrals
  Total integration points = 4009
  Integrated electron density error = 0.000132726957
  iter     2 energy =  -75.1787862363 delta = 2.79838e-01
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000020984902
  iter     3 energy =  -75.1908759586 delta = 5.02356e-02
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000020565652
  iter     4 energy =  -75.1919047248 delta = 1.79132e-02
                   565 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000001906137
  iter     5 energy =  -75.1919272121 delta = 2.94185e-03
                   565 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000001911108
  iter     6 energy =  -75.1919280847 delta = 6.56668e-04
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552076
  iter     7 energy =  -75.1919264055 delta = 4.06621e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552075
  iter     8 energy =  -75.1919264055 delta = 1.11380e-07
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552076
  iter     9 energy =  -75.1919264055 delta = 5.92846e-07

  HOMO is     1  B2 =  -0.272916
  LUMO is     4  A1 =   0.435364
 SCF::compute_vector() Temporary checkpoint file failed to delete. 

  total scf energy =  -75.1919264055

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000001552239
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0834605069
       2   H  -0.0193618998  -0.0000000000   0.0417302534
       3   H   0.0193618998   0.0000000000   0.0417302534

  Value of the MolecularEnergy:  -75.1919264055


  Gradient of the MolecularEnergy:
      1   -0.0000000000
      2    0.0000000000
      3   -0.0834605069
      4   -0.0193618998
      5   -0.0000000000
      6    0.0417302534
      7    0.0193618998
      8    0.0000000000
      9    0.0417302534

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 1.185898e-09 (1.000000e-08) (computed)
      gradient_accuracy = 1.185898e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    Electronic basis:
      GaussianBasisSet:
        nbasis = 7
        nshell = 4
        nprim  = 12
        name = "STO-3G"
    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: KMLYP
      Sum of Functionals:
        +0.5570000000000001 Hartree-Fock Exchange
        +0.4430000000000000
          Object of type SlaterXFunctional
        +0.5520000000000000
          Object of type VWN1LCFunctional
        +0.4480000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         1.91 1.93
  calc:                       1.87 1.90
    compute gradient:         0.72 0.75
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.72 0.74
        grad:                 0.72 0.74
          integrate:          0.68 0.71
          two-body:           0.01 0.01
            contribution:     0.00 0.00
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.00 0.00
    vector:                   1.15 1.16
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   1.10 1.11
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            1.10 1.09
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.03 0.03

  End Time: Tue Feb 21 01:10:47 2006

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clkskmlyp.qci0000644001335200001440000000003610406111422022414 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clksmpwpw91.in0000644001335200001440000000141210250460740022444 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "mPWPW91" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clksmpwpw91.out0000644001335200001440000001420710250460740022653 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:50:42 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_clksmpwpw91
    restart_file  = ckpt_clksmpwpw91.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000227722444
  iter     1 energy =  -75.0567297101 delta = 7.47315e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000094810632
  iter     2 energy =  -75.2275920204 delta = 4.61884e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000141130573
  iter     3 energy =  -75.3356749083 delta = 1.99926e-01
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000020203072
  iter     4 energy =  -75.3432023440 delta = 3.86399e-02
                   565 integrals
  Total integration points = 24639
  Integrated electron density error = -0.000000619557
  iter     5 energy =  -75.3432195531 delta = 1.98886e-03
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555470
  iter     6 energy =  -75.3432231676 delta = 6.76771e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555463
  iter     7 energy =  -75.3432231676 delta = 1.34624e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555463
  iter     8 energy =  -75.3432231676 delta = 2.20040e-07

  HOMO is     1  B2 =  -0.069031
  LUMO is     4  A1 =   0.294535

  total scf energy =  -75.3432231676

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000001555627
  Total Gradient:
       1   O  -0.0000000003  -0.0000000138  -0.1265965498
       2   H  -0.0435533287   0.0000000069   0.0632982750
       3   H   0.0435533290   0.0000000069   0.0632982749
Value of the MolecularEnergy:  -75.3432231676


  Gradient of the MolecularEnergy:
      1   -0.0000000003
      2   -0.0000000138
      3   -0.1265965498
      4   -0.0435533287
      5    0.0000000069
      6    0.0632982750
      7    0.0435533290
      8    0.0000000069
      9    0.0632982749

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 3.127457e-09 (1.000000e-08) (computed)
      gradient_accuracy = 3.127457e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: mPWPW91
      Sum of Functionals:
        +1.0000000000000000
          Object of type mPW91XFunctional
        +1.0000000000000000
          Object of type PW91CFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "ckpt_clksmpwpw91.in" were ignored:
    mpqc:mole:reference

                               CPU Wall
mpqc:                         6.42 6.43
  calc:                       6.37 6.38
    compute gradient:         1.72 1.72
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  1.71 1.72
        grad:                 1.71 1.72
          integrate:          1.64 1.64
          two-body:           0.00 0.01
            contribution:     0.00 0.00
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.00 0.00
    vector:                   4.65 4.66
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   4.56 4.55
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            4.52 4.53
        local data:           0.00 0.00
        setup:                0.02 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00
  input:                      0.04 0.04

  End Time: Sun Jan  9 18:50:48 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clksmpwpw91.qci0000644001335200001440000000003610250460740022613 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clkspbe.in0000644001335200001440000000140610250460740021671 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "PBE" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clkspbe.out0000644001335200001440000001416410250460740022077 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:50:49 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_clkspbe
    restart_file  = ckpt_clkspbe.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000227722444
  iter     1 energy =  -74.9360301624 delta = 7.47315e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000094651521
  iter     2 energy =  -75.1046701024 delta = 4.62889e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000141073501
  iter     3 energy =  -75.2153384034 delta = 2.00668e-01
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000020204435
  iter     4 energy =  -75.2228411834 delta = 3.79747e-02
                   565 integrals
  Total integration points = 24639
  Integrated electron density error = -0.000000622507
  iter     5 energy =  -75.2228660212 delta = 2.01627e-03
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555318
  iter     6 energy =  -75.2228685702 delta = 6.17261e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555311
  iter     7 energy =  -75.2228685703 delta = 2.80586e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555311
  iter     8 energy =  -75.2228685703 delta = 3.22362e-07

  HOMO is     1  B2 =  -0.062013
  LUMO is     4  A1 =   0.300503

  total scf energy =  -75.2228685703

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000001555473
  Total Gradient:
       1   O  -0.0000000005  -0.0000000246  -0.1261640128
       2   H  -0.0430499044   0.0000000123   0.0630820065
       3   H   0.0430499049   0.0000000122   0.0630820063
Value of the MolecularEnergy:  -75.2228685703


  Gradient of the MolecularEnergy:
      1   -0.0000000005
      2   -0.0000000246
      3   -0.1261640128
      4   -0.0430499044
      5    0.0000000123
      6    0.0630820065
      7    0.0430499049
      8    0.0000000122
      9    0.0630820063

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.416526e-09 (1.000000e-08) (computed)
      gradient_accuracy = 6.416526e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: PBE
      Sum of Functionals:
        +1.0000000000000000
          Object of type PBEXFunctional
        +1.0000000000000000
          Object of type PBECFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "ckpt_clkspbe.in" were ignored:
    mpqc:mole:reference

                               CPU Wall
mpqc:                         5.03 5.07
  calc:                       4.98 5.02
    compute gradient:         1.47 1.47
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  1.47 1.47
        grad:                 1.47 1.47
          integrate:          1.39 1.39
          two-body:           0.01 0.01
            contribution:     0.00 0.00
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.01 0.00
    vector:                   3.51 3.55
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   3.44 3.44
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            3.42 3.42
        local data:           0.00 0.00
        setup:                0.01 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.04 0.04

  End Time: Sun Jan  9 18:50:54 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clkspbe.qci0000644001335200001440000000003610250460740022035 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clkspw91.in0000644001335200001440000000140710250460740021724 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "PW91" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clkspw91.out0000644001335200001440000001417210250460740022130 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:50:54 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_clkspw91
    restart_file  = ckpt_clkspw91.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000227722444
  iter     1 energy =  -74.9912074294 delta = 7.47315e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000094918437
  iter     2 energy =  -75.1600893010 delta = 4.61679e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000141213652
  iter     3 energy =  -75.2691218077 delta = 2.00004e-01
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000020216254
  iter     4 energy =  -75.2765220636 delta = 3.82283e-02
                   565 integrals
  Total integration points = 24639
  Integrated electron density error = -0.000000621564
  iter     5 energy =  -75.2765411752 delta = 1.98337e-03
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555308
  iter     6 energy =  -75.2765439907 delta = 6.57180e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555301
  iter     7 energy =  -75.2765439908 delta = 2.08005e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555301
  iter     8 energy =  -75.2765439908 delta = 1.16118e-07

  HOMO is     1  B2 =  -0.066245
  LUMO is     4  A1 =   0.296433

  total scf energy =  -75.2765439908

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000001555464
  Total Gradient:
       1   O  -0.0000000003  -0.0000000138  -0.1256037874
       2   H  -0.0430292892   0.0000000069   0.0628018937
       3   H   0.0430292895   0.0000000069   0.0628018936
Value of the MolecularEnergy:  -75.2765439908


  Gradient of the MolecularEnergy:
      1   -0.0000000003
      2   -0.0000000138
      3   -0.1256037874
      4   -0.0430292892
      5    0.0000000069
      6    0.0628018937
      7    0.0430292895
      8    0.0000000069
      9    0.0628018936

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 3.335487e-09 (1.000000e-08) (computed)
      gradient_accuracy = 3.335487e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: PW91
      Sum of Functionals:
        +1.0000000000000000
          Object of type PW91XFunctional
        +1.0000000000000000
          Object of type PW91CFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "ckpt_clkspw91.in" were ignored:
    mpqc:mole:reference

                               CPU Wall
mpqc:                         6.48 6.52
  calc:                       6.45 6.47
    compute gradient:         1.75 1.75
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  1.75 1.75
        grad:                 1.75 1.75
          integrate:          1.68 1.67
          two-body:           0.01 0.01
            contribution:     0.00 0.00
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.01 0.00
    vector:                   4.70 4.72
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.01
      fock:                   4.60 4.61
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            4.59 4.59
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.03 0.04

  End Time: Sun Jan  9 18:51:01 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clkspw91.qci0000644001335200001440000000003610250460740022067 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clksspz81.in0000644001335200001440000000141010250460740022103 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "SPZ81" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clksspz81.out0000644001335200001440000001420110250460740022306 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:51:01 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_clksspz81
    restart_file  = ckpt_clksspz81.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000227722444
  iter     1 energy =  -74.4537481466 delta = 7.47315e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000097395432
  iter     2 energy =  -74.6087080903 delta = 4.51376e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000141973053
  iter     3 energy =  -74.7194155779 delta = 1.92572e-01
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000020379752
  iter     4 energy =  -74.7248449631 delta = 3.27628e-02
                   565 integrals
  Total integration points = 24639
  Integrated electron density error = -0.000000635675
  iter     5 energy =  -74.7248584149 delta = 1.74656e-03
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552878
  iter     6 energy =  -74.7248546924 delta = 6.07865e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552870
  iter     7 energy =  -74.7248546924 delta = 1.46177e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552870
  iter     8 energy =  -74.7248546924 delta = 2.28304e-07

  HOMO is     1  B2 =  -0.053308
  LUMO is     4  A1 =   0.308038

  total scf energy =  -74.7248546924

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000001553018
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1166322632
       2   H  -0.0401203297   0.0000000000   0.0583161316
       3   H   0.0401203297   0.0000000000   0.0583161316
Value of the MolecularEnergy:  -74.7248546924


  Gradient of the MolecularEnergy:
      1   -0.0000000000
      2   -0.0000000000
      3   -0.1166322632
      4   -0.0401203297
      5    0.0000000000
      6    0.0583161316
      7    0.0401203297
      8    0.0000000000
      9    0.0583161316

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 3.181594e-09 (1.000000e-08) (computed)
      gradient_accuracy = 3.181594e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: SPZ81
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type PZ81LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "ckpt_clksspz81.in" were ignored:
    mpqc:mole:reference

                               CPU Wall
mpqc:                         1.57 1.59
  calc:                       1.53 1.54
    compute gradient:         0.52 0.52
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.51 0.51
        grad:                 0.51 0.51
          integrate:          0.44 0.44
          two-body:           0.00 0.01
            contribution:     0.00 0.00
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.00 0.00
    vector:                   1.01 1.02
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.92 0.92
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            0.90 0.90
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.04 0.04

  End Time: Sun Jan  9 18:51:03 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clksspz81.qci0000644001335200001440000000003610250460740022254 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clkssvwn1.in0000644001335200001440000000141010250460740022174 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "SVWN1" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clkssvwn1.out0000644001335200001440000001420110250460740022377 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:51:03 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_clkssvwn1
    restart_file  = ckpt_clkssvwn1.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000227722444
  iter     1 energy =  -74.4588817851 delta = 7.47315e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000097533954
  iter     2 energy =  -74.6141039864 delta = 4.50762e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000142042415
  iter     3 energy =  -74.7241683229 delta = 1.92142e-01
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000020385072
  iter     4 energy =  -74.7296206025 delta = 3.28170e-02
                   565 integrals
  Total integration points = 24639
  Integrated electron density error = -0.000000635689
  iter     5 energy =  -74.7296276885 delta = 1.74246e-03
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552879
  iter     6 energy =  -74.7296231453 delta = 6.10013e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552871
  iter     7 energy =  -74.7296231453 delta = 1.33681e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552871
  iter     8 energy =  -74.7296231453 delta = 2.26253e-07

  HOMO is     1  B2 =  -0.053835
  LUMO is     4  A1 =   0.307732

  total scf energy =  -74.7296231453

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000001553020
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1159955769
       2   H  -0.0397298515   0.0000000000   0.0579977884
       3   H   0.0397298515   0.0000000000   0.0579977884
Value of the MolecularEnergy:  -74.7296231453


  Gradient of the MolecularEnergy:
      1   -0.0000000000
      2   -0.0000000000
      3   -0.1159955769
      4   -0.0397298515
      5    0.0000000000
      6    0.0579977884
      7    0.0397298515
      8    0.0000000000
      9    0.0579977884

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 1.038137e-09 (1.000000e-08) (computed)
      gradient_accuracy = 1.038137e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: SVWN1
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type VWN1LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "ckpt_clkssvwn1.in" were ignored:
    mpqc:mole:reference

                               CPU Wall
mpqc:                         1.54 1.56
  calc:                       1.50 1.51
    compute gradient:         0.51 0.51
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.51 0.51
        grad:                 0.51 0.51
          integrate:          0.44 0.43
          two-body:           0.01 0.01
            contribution:     0.00 0.00
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.01 0.00
    vector:                   0.99 1.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.90 0.89
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            0.89 0.87
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.04 0.04

  End Time: Sun Jan  9 18:51:04 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clkssvwn1.qci0000644001335200001440000000003610250460740022345 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clkssvwn1rpa.in0000644001335200001440000000141310250460740022702 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "SVWN1RPA" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clkssvwn1rpa.out0000644001335200001440000001421510250460740023107 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:51:05 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_clkssvwn1rpa
    restart_file  = ckpt_clkssvwn1rpa.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000227722444
  iter     1 energy =  -74.6558703986 delta = 7.47315e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000097861087
  iter     2 energy =  -74.8118659721 delta = 4.49264e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000142203831
  iter     3 energy =  -74.9203533669 delta = 1.91099e-01
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000020397128
  iter     4 energy =  -74.9258720802 delta = 3.29791e-02
                   565 integrals
  Total integration points = 24639
  Integrated electron density error = -0.000000635624
  iter     5 energy =  -74.9258783411 delta = 1.72784e-03
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552879
  iter     6 energy =  -74.9258738417 delta = 6.05756e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552871
  iter     7 energy =  -74.9258738417 delta = 1.33121e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552871
  iter     8 energy =  -74.9258738417 delta = 2.23848e-07

  HOMO is     1  B2 =  -0.073243
  LUMO is     4  A1 =   0.288991

  total scf energy =  -74.9258738417

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000001553020
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1146725526
       2   H  -0.0388978974   0.0000000000   0.0573362763
       3   H   0.0388978974   0.0000000000   0.0573362763
Value of the MolecularEnergy:  -74.9258738417


  Gradient of the MolecularEnergy:
      1   -0.0000000000
      2   -0.0000000000
      3   -0.1146725526
      4   -0.0388978974
      5    0.0000000000
      6    0.0573362763
      7    0.0388978974
      8    0.0000000000
      9    0.0573362763

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 8.740614e-10 (1.000000e-08) (computed)
      gradient_accuracy = 8.740614e-08 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: SVWN1RPA
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type VWN1LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "ckpt_clkssvwn1rpa.in" were ignored:
    mpqc:mole:reference

                               CPU Wall
mpqc:                         1.57 1.57
  calc:                       1.52 1.53
    compute gradient:         0.51 0.51
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.51 0.51
        grad:                 0.51 0.51
          integrate:          0.43 0.43
          two-body:           0.01 0.01
            contribution:     0.00 0.00
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.01 0.00
    vector:                   1.01 1.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.92 0.91
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            0.88 0.89
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00
  input:                      0.05 0.04

  End Time: Sun Jan  9 18:51:06 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clkssvwn1rpa.qci0000644001335200001440000000003610250460740023050 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clkssvwn2.in0000644001335200001440000000141010250460740022175 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "SVWN2" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clkssvwn2.out0000644001335200001440000001420110250460740022400 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:51:07 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_clkssvwn2
    restart_file  = ckpt_clkssvwn2.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000227722444
  iter     1 energy =  -74.4588817851 delta = 7.47315e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000097533954
  iter     2 energy =  -74.6141039864 delta = 4.50762e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000142042415
  iter     3 energy =  -74.7241683229 delta = 1.92142e-01
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000020385072
  iter     4 energy =  -74.7296206025 delta = 3.28170e-02
                   565 integrals
  Total integration points = 24639
  Integrated electron density error = -0.000000635689
  iter     5 energy =  -74.7296276885 delta = 1.74246e-03
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552879
  iter     6 energy =  -74.7296231453 delta = 6.10013e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552871
  iter     7 energy =  -74.7296231453 delta = 1.33681e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552871
  iter     8 energy =  -74.7296231453 delta = 2.26253e-07

  HOMO is     1  B2 =  -0.053835
  LUMO is     4  A1 =   0.307732

  total scf energy =  -74.7296231453

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000001553020
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1159955769
       2   H  -0.0397298515   0.0000000000   0.0579977884
       3   H   0.0397298515   0.0000000000   0.0579977884
Value of the MolecularEnergy:  -74.7296231453


  Gradient of the MolecularEnergy:
      1   -0.0000000000
      2   -0.0000000000
      3   -0.1159955769
      4   -0.0397298515
      5    0.0000000000
      6    0.0579977884
      7    0.0397298515
      8    0.0000000000
      9    0.0579977884

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 1.038137e-09 (1.000000e-08) (computed)
      gradient_accuracy = 1.038137e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: SVWN2
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type VWN2LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "ckpt_clkssvwn2.in" were ignored:
    mpqc:mole:reference

                               CPU Wall
mpqc:                         2.06 2.08
  calc:                       2.02 2.03
    compute gradient:         0.61 0.61
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.61 0.61
        grad:                 0.61 0.61
          integrate:          0.54 0.53
          two-body:           0.01 0.01
            contribution:     0.00 0.00
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.01 0.00
    vector:                   1.41 1.42
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   1.31 1.31
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            1.31 1.29
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.04 0.04

  End Time: Sun Jan  9 18:51:09 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clkssvwn2.qci0000644001335200001440000000003610250460740022346 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clkssvwn3.in0000644001335200001440000000141010250460740022176 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "SVWN3" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clkssvwn3.out0000644001335200001440000001420110250460740022401 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:51:09 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_clkssvwn3
    restart_file  = ckpt_clkssvwn3.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000227722444
  iter     1 energy =  -74.4588817851 delta = 7.47315e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000097533954
  iter     2 energy =  -74.6141039864 delta = 4.50762e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000142042415
  iter     3 energy =  -74.7241683229 delta = 1.92142e-01
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000020385072
  iter     4 energy =  -74.7296206025 delta = 3.28170e-02
                   565 integrals
  Total integration points = 24639
  Integrated electron density error = -0.000000635689
  iter     5 energy =  -74.7296276885 delta = 1.74246e-03
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552879
  iter     6 energy =  -74.7296231453 delta = 6.10013e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552871
  iter     7 energy =  -74.7296231453 delta = 1.33681e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552871
  iter     8 energy =  -74.7296231453 delta = 2.26253e-07

  HOMO is     1  B2 =  -0.053835
  LUMO is     4  A1 =   0.307732

  total scf energy =  -74.7296231453

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000001553020
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1159955769
       2   H  -0.0397298515   0.0000000000   0.0579977884
       3   H   0.0397298515   0.0000000000   0.0579977884
Value of the MolecularEnergy:  -74.7296231453


  Gradient of the MolecularEnergy:
      1   -0.0000000000
      2   -0.0000000000
      3   -0.1159955769
      4   -0.0397298515
      5    0.0000000000
      6    0.0579977884
      7    0.0397298515
      8    0.0000000000
      9    0.0579977884

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 1.038137e-09 (1.000000e-08) (computed)
      gradient_accuracy = 1.038137e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: SVWN3
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type VWN3LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "ckpt_clkssvwn3.in" were ignored:
    mpqc:mole:reference

                               CPU Wall
mpqc:                         2.02 2.06
  calc:                       1.98 2.02
    compute gradient:         0.61 0.61
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.61 0.61
        grad:                 0.61 0.61
          integrate:          0.53 0.53
          two-body:           0.01 0.01
            contribution:     0.00 0.00
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.01 0.00
    vector:                   1.37 1.41
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   1.30 1.30
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            1.29 1.28
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.04 0.04

  End Time: Sun Jan  9 18:51:11 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clkssvwn3.qci0000644001335200001440000000003610250460740022347 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clkssvwn4.in0000644001335200001440000000141010250460740022177 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "SVWN4" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clkssvwn4.out0000644001335200001440000001420110250460740022402 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:51:11 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_clkssvwn4
    restart_file  = ckpt_clkssvwn4.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000227722444
  iter     1 energy =  -74.4588817851 delta = 7.47315e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000097533954
  iter     2 energy =  -74.6141039864 delta = 4.50762e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000142042415
  iter     3 energy =  -74.7241683229 delta = 1.92142e-01
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000020385072
  iter     4 energy =  -74.7296206025 delta = 3.28170e-02
                   565 integrals
  Total integration points = 24639
  Integrated electron density error = -0.000000635689
  iter     5 energy =  -74.7296276885 delta = 1.74246e-03
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552879
  iter     6 energy =  -74.7296231453 delta = 6.10013e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552871
  iter     7 energy =  -74.7296231453 delta = 1.33681e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552871
  iter     8 energy =  -74.7296231453 delta = 2.26253e-07

  HOMO is     1  B2 =  -0.053835
  LUMO is     4  A1 =   0.307732

  total scf energy =  -74.7296231453

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000001553020
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1159955769
       2   H  -0.0397298515   0.0000000000   0.0579977884
       3   H   0.0397298515   0.0000000000   0.0579977884
Value of the MolecularEnergy:  -74.7296231453


  Gradient of the MolecularEnergy:
      1   -0.0000000000
      2   -0.0000000000
      3   -0.1159955769
      4   -0.0397298515
      5    0.0000000000
      6    0.0579977884
      7    0.0397298515
      8    0.0000000000
      9    0.0579977884

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 1.038137e-09 (1.000000e-08) (computed)
      gradient_accuracy = 1.038137e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: SVWN4
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type VWN4LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "ckpt_clkssvwn4.in" were ignored:
    mpqc:mole:reference

                               CPU Wall
mpqc:                         2.04 2.06
  calc:                       2.00 2.01
    compute gradient:         0.60 0.61
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.60 0.60
        grad:                 0.60 0.60
          integrate:          0.53 0.53
          two-body:           0.01 0.01
            contribution:     0.01 0.00
              start thread:   0.01 0.00
              stop thread:    0.00 0.00
            setup:            0.00 0.00
    vector:                   1.40 1.40
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   1.31 1.30
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            1.29 1.28
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00
  input:                      0.04 0.04

  End Time: Sun Jan  9 18:51:13 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clkssvwn4.qci0000644001335200001440000000003610250460740022350 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clkssvwn5.in0000644001335200001440000000141010250460740022200 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "SVWN5" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clkssvwn5.out0000644001335200001440000001420110250460740022403 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:51:13 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_clkssvwn5
    restart_file  = ckpt_clkssvwn5.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000227722444
  iter     1 energy =  -74.4588817851 delta = 7.47315e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000097533954
  iter     2 energy =  -74.6141039864 delta = 4.50762e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000142042415
  iter     3 energy =  -74.7241683229 delta = 1.92142e-01
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000020385072
  iter     4 energy =  -74.7296206025 delta = 3.28170e-02
                   565 integrals
  Total integration points = 24639
  Integrated electron density error = -0.000000635689
  iter     5 energy =  -74.7296276885 delta = 1.74246e-03
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552879
  iter     6 energy =  -74.7296231453 delta = 6.10013e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552871
  iter     7 energy =  -74.7296231453 delta = 1.33681e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552871
  iter     8 energy =  -74.7296231453 delta = 2.26253e-07

  HOMO is     1  B2 =  -0.053835
  LUMO is     4  A1 =   0.307732

  total scf energy =  -74.7296231453

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000001553020
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1159955769
       2   H  -0.0397298515   0.0000000000   0.0579977884
       3   H   0.0397298515   0.0000000000   0.0579977884
Value of the MolecularEnergy:  -74.7296231453


  Gradient of the MolecularEnergy:
      1   -0.0000000000
      2   -0.0000000000
      3   -0.1159955769
      4   -0.0397298515
      5    0.0000000000
      6    0.0579977884
      7    0.0397298515
      8    0.0000000000
      9    0.0579977884

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 1.038137e-09 (1.000000e-08) (computed)
      gradient_accuracy = 1.038137e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: SVWN5
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type VWN5LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "ckpt_clkssvwn5.in" were ignored:
    mpqc:mole:reference

                               CPU Wall
mpqc:                         1.63 1.63
  calc:                       1.59 1.58
    compute gradient:         0.53 0.53
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.53 0.52
        grad:                 0.53 0.52
          integrate:          0.44 0.45
          two-body:           0.01 0.01
            contribution:     0.00 0.00
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.01 0.00
    vector:                   1.06 1.06
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.01
      fock:                   0.96 0.95
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            0.95 0.93
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.04 0.04

  End Time: Sun Jan  9 18:51:15 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clkssvwn5.qci0000644001335200001440000000003610250460740022351 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clksxalpha.in0000644001335200001440000000141110250460740022374 0ustar  cljanssusers% -*- KeyVal -*-
% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "XALPHA" )
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clksxalpha.out0000644001335200001440000001410510250460740022601 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:51:15 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_clksxalpha
    restart_file  = ckpt_clksxalpha.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000227722444
  iter     1 energy =  -74.1961638006 delta = 7.47315e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000097329966
  iter     2 energy =  -74.3516253665 delta = 4.52070e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000142334169
  iter     3 energy =  -74.4615852232 delta = 1.94223e-01
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000020382168
  iter     4 energy =  -74.4675621214 delta = 3.44031e-02
                   565 integrals
  Total integration points = 24639
  Integrated electron density error = -0.000000634714
  iter     5 energy =  -74.4675730582 delta = 1.84471e-03
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001553384
  iter     6 energy =  -74.4675681875 delta = 6.01970e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001553376
  iter     7 energy =  -74.4675681875 delta = 1.74955e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001553376
  iter     8 energy =  -74.4675681875 delta = 2.62759e-07

  HOMO is     1  B2 =  -0.019420
  LUMO is     4  A1 =   0.341158

  total scf energy =  -74.4675681875

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000001553523
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1171336148
       2   H  -0.0405198803   0.0000000000   0.0585668074
       3   H   0.0405198803   0.0000000000   0.0585668074
Value of the MolecularEnergy:  -74.4675681875


  Gradient of the MolecularEnergy:
      1   -0.0000000000
      2   -0.0000000000
      3   -0.1171336148
      4   -0.0405198803
      5    0.0000000000
      6    0.0585668074
      7    0.0405198803
      8    0.0000000000
      9    0.0585668074

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 1.893881e-09 (1.000000e-08) (computed)
      gradient_accuracy = 1.893881e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: XALPHA
      Sum of Functionals:
        +1.0000000000000000
          XalphaFunctional: alpha =   0.70000000
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "ckpt_clksxalpha.in" were ignored:
    mpqc:mole:reference

                               CPU Wall
mpqc:                         1.15 1.17
  calc:                       1.11 1.12
    compute gradient:         0.43 0.43
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.43 0.43
        grad:                 0.43 0.43
          integrate:          0.36 0.35
          two-body:           0.01 0.01
            contribution:     0.01 0.00
              start thread:   0.01 0.00
              stop thread:    0.00 0.00
            setup:            0.00 0.00
    vector:                   0.67 0.69
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.58 0.58
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            0.57 0.56
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.04 0.04

  End Time: Sun Jan  9 18:51:16 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clksxalpha.qci0000644001335200001440000000003610250460740022544 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clscf.in0000644001335200001440000000142410250460740021340 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clscf.out0000644001335200001440000001416210250460740021544 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:51:17 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 15983614 bytes
      nuclear repulsion energy =    9.1571164826

                       565 integrals
      iter     1 energy =  -74.6468200605 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205737 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588686 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496992 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021278 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024807 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024819 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024819

  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_clscf
    restart_file  = ckpt_clscf.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  iter     1 energy =  -74.9607024819 delta = 7.73012e-01
                   565 integrals
  iter     2 energy =  -74.9607024819 delta = 1.42037e-09

  HOMO is     1  B2 =  -0.386942
  LUMO is     4  A1 =   0.592900

  total scf energy =  -74.9607024819

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O   0.0000000000   0.0000000000  -0.0729842550
       2   H  -0.0120904584  -0.0000000000   0.0364921275
       3   H   0.0120904584  -0.0000000000   0.0364921275
Value of the MolecularEnergy:  -74.9607024819


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3   -0.0729842550
      4   -0.0120904584
      5   -0.0000000000
      6    0.0364921275
      7    0.0120904584
      8   -0.0000000000
      9    0.0364921275

  Function Parameters:
    value_accuracy    = 3.528193e-10 (1.000000e-08) (computed)
    gradient_accuracy = 3.528193e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3693729400]
         2     H [    0.7839759000     0.0000000000    -0.1846864700]
         3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

  GaussianBasisSet:
    nbasis = 7
    nshell = 4
    nprim  = 12
    name = "STO-3G"
  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

                               CPU Wall
mpqc:                         0.09 0.10
  calc:                       0.01 0.02
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.00 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.08 0.08
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:51:17 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_clscf.qci0000644001335200001440000000003210250460740021500 0ustar  cljanssusersmethod: scf
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_efcopt.in0000644001335200001440000000300710250460740021525 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = C1
  angstroms = yes
  { atoms geometry } = {
    N     [     0.51607603     0.04519735    -0.95614194 ]
    H     [    -0.19547589     0.17839942    -1.65845361 ]
    C     [     0.03095251    -0.69526932     0.25445565 ]
    C     [    -0.06456519     0.77121302     0.60822996 ]
    H     [     0.85374037     1.04857415    -0.32020191 ]
    H     [    -0.88816493    -1.22489056     0.08294898 ]
    H     [     0.79530751    -1.28353418     0.71918150 ]
    H     [    -1.04787041     1.16031014     0.35868556 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  restart = no
  checkpoint = no
  savestate = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
    followed:(
      coor: [
        :(atoms = [1 5])
        :(atoms = [4 5])
      ]
      coef = [     1.0 -1.0]
    )
  )
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 16000000
  )
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 3
    function = $..:mole
    transition_state = yes
    hessian = [ [ -0.1 ] ]
    mode_following = yes
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_efcopt.out0000644001335200001440000003733210250460740021736 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:51:17 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 5
           adding bond between 4 and 5

  IntCoorGen: generated 31 coordinates.
  Forming fixed optimization coordinates:
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 18 coordinates
      found 18 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  docc = [ 12 ]
  nbasis = 20

  performing a transition state search


  Molecular formula C2H5N

  MPQC options:
    matrixkit     = 
    filename      = ckpt_efcopt
    restart_file  = ckpt_efcopt.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 68970 bytes
  integral cache = 15927670 bytes
  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):            20
  Maximum orthogonalization residual = 2.55696
  Minimum orthogonalization residual = 0.223165
  nuclear repulsion energy =   73.5549148755

                 26012 integrals
  iter     1 energy = -130.6446624914 delta = 3.70716e-01
                 25833 integrals
  iter     2 energy = -131.1835195130 delta = 1.03565e-01
                 26279 integrals
  iter     3 energy = -131.2257555702 delta = 4.11323e-02
                 25987 integrals
  iter     4 energy = -131.2326978492 delta = 1.50162e-02
                 25760 integrals
  iter     5 energy = -131.2340678241 delta = 7.35886e-03
                 26325 integrals
  iter     6 energy = -131.2342328480 delta = 2.12588e-03
                 26141 integrals
  iter     7 energy = -131.2342823477 delta = 1.28980e-03
                 25961 integrals
  iter     8 energy = -131.2342934408 delta = 6.27890e-04
                 25778 integrals
  iter     9 energy = -131.2342954989 delta = 3.24430e-04
                 26578 integrals
  iter    10 energy = -131.2342946913 delta = 4.97908e-05
                 25859 integrals
  iter    11 energy = -131.2342946984 delta = 1.20198e-05
                 26717 integrals
  iter    12 energy = -131.2342946947 delta = 3.34890e-06
                 26066 integrals
  iter    13 energy = -131.2342946955 delta = 1.59165e-06

  HOMO is    12   A =  -0.270461
  LUMO is    13   A =   0.307760

  total scf energy = -131.2342946955

  SCF::compute: gradient accuracy = 1.0000000e-04

  Total Gradient:
       1   N  -0.0432715966  -0.0017416678  -0.0457530162
       2   H   0.0322275210  -0.0081024476   0.0150617185
       3   C   0.0097156324  -0.0289153650   0.0199521842
       4   C  -0.0264597371   0.0050510234  -0.0038630894
       5   H   0.0170565304   0.0150299237   0.0105115051
       6   H   0.0078793903   0.0081719426   0.0006772450
       7   H  -0.0101387386   0.0102676610  -0.0066418537
       8   H   0.0129909981   0.0002389297   0.0100553066

  
 following mode 0
  lambda_p = 0.00040193
  lambda_n = -0.011841

  Max Gradient     :   0.0457530162   0.0001000000  no
  Max Displacement :   0.2021488766   0.0001000000  no
  Gradient*Displace:   0.0112198344   0.0001000000  no

  taking step of size 0.283760

  CLHF: changing atomic coordinates:
  Molecular formula: C2H5N
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     N [    0.5251591375     0.0487136247    -0.9235258393]
       2     H [   -0.2737564956     0.2374574670    -1.5923756935]
       3     C [    0.0413545159    -0.6917512614     0.2544267847]
       4     C [   -0.0420870079     0.7719461365     0.5821253848]
       5     H [    0.8511869099     1.0191151665    -0.2902163762]
       6     H [   -0.8878003417    -1.2332560029     0.0749066407]
       7     H [    0.8181504689    -1.2947765776     0.7316503151]
       8     H [   -1.0322071870     1.1425514672     0.2517129736]
    }
  )
  Atomic Masses:
     14.00307    1.00783   12.00000   12.00000    1.00783
      1.00783    1.00783    1.00783

  SCF::compute: energy accuracy = 1.2727487e-06

  integral intermediate storage = 68970 bytes
  integral cache = 15927670 bytes
  nuclear repulsion energy =   74.3629800287

  Using symmetric orthogonalization.
  n(basis):            20
  Maximum orthogonalization residual = 2.61531
  Minimum orthogonalization residual = 0.223107
                 26128 integrals
  iter     1 energy = -131.2300498168 delta = 3.90182e-01
                 26290 integrals
  iter     2 energy = -131.2362786266 delta = 1.06997e-02
                 26067 integrals
  iter     3 energy = -131.2371198769 delta = 4.52556e-03
                 25779 integrals
  iter     4 energy = -131.2372444730 delta = 1.97474e-03
                 26364 integrals
  iter     5 energy = -131.2372687814 delta = 7.63835e-04
                 26101 integrals
  iter     6 energy = -131.2372728120 delta = 4.34006e-04
                 25684 integrals
  iter     7 energy = -131.2372730380 delta = 1.02660e-04
                 26617 integrals
  iter     8 energy = -131.2372732023 delta = 3.78736e-05
                 25798 integrals
  iter     9 energy = -131.2372731981 delta = 1.03742e-05
                 25608 integrals
  iter    10 energy = -131.2372731948 delta = 6.53456e-06
                 26734 integrals
  iter    11 energy = -131.2372732070 delta = 1.90748e-06

  HOMO is    12   A =  -0.275727
  LUMO is    13   A =   0.324182

  total scf energy = -131.2372732070

  SCF::compute: gradient accuracy = 1.2727487e-04

  Total Gradient:
       1   N   0.0038032964   0.0032339769   0.0317930937
       2   H  -0.0148970414   0.0041376563  -0.0134041019
       3   C   0.0083678681   0.0096701330  -0.0045898733
       4   C   0.0100009879  -0.0065436390  -0.0133966965
       5   H  -0.0025710831  -0.0104126393   0.0035108732
       6   H  -0.0046800224  -0.0005319503  -0.0024298241
       7   H   0.0049803086  -0.0015264349   0.0019042859
       8   H  -0.0050043141   0.0019728972  -0.0033877570

  
 following mode 0
  lambda_p = 1.0908e-05
  lambda_n = -0.0041882

  Max Gradient     :   0.0317930937   0.0001000000  no
  Max Displacement :   0.0665718948   0.0001000000  no
  Gradient*Displace:   0.0042408182   0.0001000000  no

  taking step of size 0.207468

  CLHF: changing atomic coordinates:
  Molecular formula: C2H5N
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     N [    0.5530097723     0.0354774622    -0.9579529095]
       2     H [   -0.2639793142     0.2377094012    -1.5571473613]
       3     C [    0.0397179540    -0.6867245552     0.2468935250]
       4     C [   -0.0488969707     0.7788262096     0.5985526378]
       5     H [    0.8455173331     1.0287383731    -0.3173014392]
       6     H [   -0.8844427375    -1.2278971671     0.0720563290]
       7     H [    0.7973418443    -1.2953340810     0.7368487036]
       8     H [   -1.0382678815     1.1292043773     0.2667547046]
    }
  )
  Atomic Masses:
     14.00307    1.00783   12.00000   12.00000    1.00783
      1.00783    1.00783    1.00783

  SCF::compute: energy accuracy = 7.6422247e-07

  integral intermediate storage = 68970 bytes
  integral cache = 15927670 bytes
  nuclear repulsion energy =   73.6706508643

  Using symmetric orthogonalization.
  n(basis):            20
  Maximum orthogonalization residual = 2.59659
  Minimum orthogonalization residual = 0.224245
                 26133 integrals
  iter     1 energy = -131.2337830667 delta = 3.88802e-01
                 26290 integrals
  iter     2 energy = -131.2385553481 delta = 9.40446e-03
                 26048 integrals
  iter     3 energy = -131.2391897435 delta = 4.67426e-03
                 25609 integrals
  iter     4 energy = -131.2392293799 delta = 1.19303e-03
                 26400 integrals
  iter     5 energy = -131.2392339874 delta = 3.10553e-04
                 26036 integrals
  iter     6 energy = -131.2392350845 delta = 1.58403e-04
                 25702 integrals
  iter     7 energy = -131.2392352813 delta = 8.57019e-05
                 25544 integrals
  iter     8 energy = -131.2392352967 delta = 3.68870e-05
                 26663 integrals
  iter     9 energy = -131.2392353841 delta = 9.25517e-06
                 25913 integrals
  iter    10 energy = -131.2392353816 delta = 3.10450e-06
                 26733 integrals
  iter    11 energy = -131.2392353844 delta = 8.56318e-07

  HOMO is    12   A =  -0.277565
  LUMO is    13   A =   0.298214

  total scf energy = -131.2392353844

  SCF::compute: gradient accuracy = 7.6422247e-05

  Total Gradient:
       1   N  -0.0077511591  -0.0007834083  -0.0139443385
       2   H   0.0047306346  -0.0021796280   0.0084235182
       3   C   0.0017966659  -0.0022400359   0.0015306977
       4   C  -0.0019706892   0.0036388586  -0.0127193223
       5   H   0.0015700697   0.0023876917   0.0127022545
       6   H  -0.0002217306   0.0012509918   0.0005633482
       7   H   0.0002250581  -0.0007812125   0.0010860559
       8   H   0.0016211507  -0.0012932574   0.0023577864

  
 following mode 0
  lambda_p = 0.00053332
  lambda_n = -0.0017873

  Max Gradient     :   0.0139443385   0.0001000000  no
  Max Displacement :   0.1284857450   0.0001000000  no
  Gradient*Displace:   0.0011957307   0.0001000000  no

  taking step of size 0.278911

  CLHF: changing atomic coordinates:
  Molecular formula: C2H5N
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     N [    0.5771360752     0.0226307610    -0.9527999540]
       2     H [   -0.2303532411     0.1763077167    -1.6087311376]
       3     C [    0.0384051760    -0.6786978932     0.2433129158]
       4     C [   -0.0239507826     0.7854630712     0.6155486948]
       5     H [    0.7862047822     1.0688072618    -0.3293358949]
       6     H [   -0.8934146962    -1.2053288133     0.0545126826]
       7     H [    0.7805856486    -1.3068699819     0.7314504456]
       8     H [   -1.0346129622     1.1376878977     0.3347464377]
    }
  )
  Atomic Masses:
     14.00307    1.00783   12.00000   12.00000    1.00783
      1.00783    1.00783    1.00783
  The optimization has NOT converged.

  Function Parameters:
    value_accuracy    = 4.525505e-07 (7.642225e-07)
    gradient_accuracy = 4.525505e-05 (7.642225e-05)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H5N
    molecule: (
      symmetry = c1
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.5771360752     0.0226307610    -0.9527999540]
         2     H [   -0.2303532411     0.1763077167    -1.6087311376]
         3     C [    0.0384051760    -0.6786978932     0.2433129158]
         4     C [   -0.0239507826     0.7854630712     0.6155486948]
         5     H [    0.7862047822     1.0688072618    -0.3293358949]
         6     H [   -0.8934146962    -1.2053288133     0.0545126826]
         7     H [    0.7805856486    -1.3068699819     0.7314504456]
         8     H [   -1.0346129622     1.1376878977     0.3347464377]
      }
    )
    Atomic Masses:
       14.00307    1.00783   12.00000   12.00000    1.00783
        1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.05162    1    2         N-H
      STRE       s2     1.48754    1    3         N-C
      STRE       s3     1.51202    3    4         C-C
      STRE       s4     1.23568    1    5         N-H
      STRE       s5     1.27650    4    5         C-H
      STRE       s6     1.08686    3    6         C-H
      STRE       s7     1.08798    3    7         C-H
      STRE       s8     1.10650    4    8         C-H
    Bends:
      BEND       b1   106.99854    2    1    3      H-N-C
      BEND       b2    75.89762    1    3    4      N-C-C
      BEND       b3    94.48319    1    5    4      N-H-C
      BEND       b4   108.71734    2    1    5      H-N-H
      BEND       b5    93.13772    3    1    5      C-N-H
      BEND       b6    90.37474    3    4    5      C-C-H
      BEND       b7   113.53229    1    3    6      N-C-H
      BEND       b8   118.46432    4    3    6      C-C-H
      BEND       b9   112.70109    1    3    7      N-C-H
      BEND      b10   118.47497    4    3    7      C-C-H
      BEND      b11   112.52120    6    3    7      H-C-H
      BEND      b12   106.46555    3    4    8      C-C-H
      BEND      b13   108.73503    5    4    8      H-C-H
    Torsions:
      TORS       t1   -93.18993    2    1    3    4   H-N-C-C
      TORS       t2    17.47005    5    1    3    4   H-N-C-C
      TORS       t3   -16.86863    1    3    4    5   N-C-C-H
      TORS       t4    92.81751    1    3    4    8   N-C-C-H
      TORS       t5    88.89058    2    1    5    4   H-N-H-C
      TORS       t6   -20.23919    3    1    5    4   C-N-H-C
      TORS       t7    19.86687    3    4    5    1   C-C-H-N
      TORS       t8   -87.68218    8    4    5    1   H-C-H-N
    Out of Plane:
      OUT        o1    63.48435    2    1    3    5   H-N-C-H
      OUT        o2   -64.54715    8    4    3    5   H-C-C-H
    Followed:
      SUM               -0.0771336771
          1.0000000000 STRE              1.23568    1    5         N-H
         -1.0000000000 STRE              1.27650    4    5         C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 20
    nshell = 11
    nprim  = 33
    name = "STO-3G"
  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 12
    docc = [ 12 ]

                               CPU Wall
mpqc:                         1.57 1.57
  calc:                       1.51 1.51
    compute gradient:         1.00 0.99
      nuc rep:                0.00 0.00
      one electron gradient:  0.07 0.08
      overlap gradient:       0.03 0.02
      two electron gradient:  0.90 0.89
        contribution:         0.82 0.81
          start thread:       0.81 0.81
          stop thread:        0.00 0.00
        setup:                0.08 0.08
    vector:                   0.43 0.44
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.02 0.02
      fock:                   0.36 0.35
        accum:                0.00 0.00
        ao_gmat:              0.32 0.34
          start thread:       0.32 0.34
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.02 0.01
  input:                      0.06 0.05

  End Time: Sun Jan  9 18:51:19 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_efcopt.qci0000644001335200001440000000003210250460740021666 0ustar  cljanssusersmethod: scf
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_hsosksxalpha.in0000644001335200001440000000102610250460740022754 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [ 0.0 0.0 0.0 ]
    H     [ 0.0 0.0 1.0 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "XALPHA" )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_hsosksxalpha.out0000644001335200001440000001411610250460740023161 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:51:19 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  HSOSSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     1     1
  Maximum orthogonalization residual = 1.63055
  Minimum orthogonalization residual = 0.398251
  docc = [ 2 0 1 1 ]
  socc = [ 1 0 0 0 ]

  Molecular formula HO

  MPQC options:
    matrixkit     = 
    filename      = ckpt_hsosksxalpha
    restart_file  = ckpt_hsosksxalpha.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    4.2334179920

                   510 integrals
  Total integration points = 2706
  Integrated electron density error = -0.000163456595
  iter     1 energy =  -73.2888201071 delta = 8.39848e-01
                   510 integrals
  Total integration points = 2706
  Integrated electron density error = -0.000254021652
  iter     2 energy =  -73.6551903547 delta = 2.00969e-01
                   510 integrals
  Total integration points = 7602
  Integrated electron density error = 0.000009308023
  iter     3 energy =  -73.6573548027 delta = 2.21584e-02
                   510 integrals
  Total integration points = 7602
  Integrated electron density error = 0.000009227793
  iter     4 energy =  -73.6575099616 delta = 6.76777e-03
                   510 integrals
  Total integration points = 16558
  Integrated electron density error = 0.000003918516
  iter     5 energy =  -73.6575074503 delta = 1.66620e-03
                   510 integrals
  Total integration points = 16558
  Integrated electron density error = 0.000003918379
  iter     6 energy =  -73.6575081060 delta = 4.38271e-04
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062443
  iter     7 energy =  -73.6575055984 delta = 6.84162e-05
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062443
  iter     8 energy =  -73.6575055991 delta = 1.26539e-05
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062438
  iter     9 energy =  -73.6575055991 delta = 2.44490e-06
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062438
  iter    10 energy =  -73.6575055991 delta = 4.20206e-07
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062438
  iter    11 energy =  -73.6575055991 delta = 7.96820e-08
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062438
  iter    12 energy =  -73.6575055991 delta = 1.54686e-08

  HOMO is     1  B1 =   0.024403
  LUMO is     4  A1 =   0.366171

  total scf energy =  -73.6575055991

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 30890
  Integrated electron density error = -0.000000062516
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000   0.0246241316
       2   H   0.0000000000   0.0000000000  -0.0246241316
Value of the MolecularEnergy:  -73.6575055991


  Gradient of the MolecularEnergy:
      1   -0.0000000000
      2   -0.0000000000
      3    0.0246241316
      4    0.0000000000
      5    0.0000000000
      6   -0.0246241316

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 2.874911e-09 (1.000000e-08) (computed)
      gradient_accuracy = 2.874911e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: HO
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.0000000000]
           2     H [    0.0000000000     0.0000000000     1.0000000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783

    GaussianBasisSet:
      nbasis = 6
      nshell = 3
      nprim  = 9
      name = "STO-3G"
    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 4
      nsocc = 1
      docc = [ 2 0 1 1 ]
      socc = [ 1 0 0 0 ]

    Functional:
      Standard Density Functional: XALPHA
      Sum of Functionals:
        +1.0000000000000000
          XalphaFunctional: alpha =   0.70000000
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         1.06 1.08
  calc:                       1.02 1.04
    compute gradient:         0.26 0.26
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.26 0.26
        grad:                 0.26 0.26
          integrate:          0.21 0.21
          two-body:           0.01 0.00
    vector:                   0.76 0.78
      density:                0.01 0.00
      evals:                  0.04 0.01
      extrap:                 0.00 0.02
      fock:                   0.67 0.68
        integrate:            0.61 0.62
        start thread:         0.01 0.00
        stop thread:          0.00 0.00
  input:                      0.04 0.04

  End Time: Sun Jan  9 18:51:20 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_hsosksxalpha.qci0000644001335200001440000000003610250460740023122 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_hsosscf.in0000644001335200001440000000074010250460740021716 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [ 0.0 0.0 0.0 ]
    H     [ 0.0 0.0 1.0 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_hsosscf.out0000644001335200001440000001070010250460740022114 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:51:20 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  HSOSSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     1     1
  Maximum orthogonalization residual = 1.63055
  Minimum orthogonalization residual = 0.398251
  docc = [ 2 0 1 1 ]
  socc = [ 1 0 0 0 ]

  Molecular formula HO

  MPQC options:
    matrixkit     = 
    filename      = ckpt_hsosscf
    restart_file  = ckpt_hsosscf.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    4.2334179920

                   510 integrals
  iter     1 energy =  -73.6979060135 delta = 8.39848e-01
                   510 integrals
  iter     2 energy =  -74.1233026635 delta = 1.73142e-01
                   510 integrals
  iter     3 energy =  -74.1412022418 delta = 4.32738e-02
                   510 integrals
  iter     4 energy =  -74.1457333889 delta = 3.87065e-02
                   510 integrals
  iter     5 energy =  -74.1457877224 delta = 6.72488e-03
                   510 integrals
  iter     6 energy =  -74.1458062354 delta = 2.34209e-03
                   510 integrals
  iter     7 energy =  -74.1458063484 delta = 1.34780e-04
                   510 integrals
  iter     8 energy =  -74.1458063599 delta = 8.11183e-05
                   510 integrals
  iter     9 energy =  -74.1458063601 delta = 8.20546e-06
                   510 integrals
  iter    10 energy =  -74.1458063601 delta = 1.06641e-06
                   510 integrals
  iter    11 energy =  -74.1458063601 delta = 8.79092e-08
                   510 integrals
  iter    12 energy =  -74.1458063601 delta = 1.23255e-08

  HOMO is     3  A1 =  -0.237839
  LUMO is     4  A1 =   0.660770

  total scf energy =  -74.1458063601

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0220594896
       2   H   0.0000000000   0.0000000000  -0.0220594896
Value of the MolecularEnergy:  -74.1458063601


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0220594896
      4    0.0000000000
      5    0.0000000000
      6   -0.0220594896

  Function Parameters:
    value_accuracy    = 8.790490e-10 (1.000000e-08) (computed)
    gradient_accuracy = 8.790490e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: HO
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.0000000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783

  GaussianBasisSet:
    nbasis = 6
    nshell = 3
    nprim  = 9
    name = "STO-3G"
  SCF Parameters:
    maxiter = 100
    density_reset_frequency = 10
    level_shift = 0.250000

  HSOSSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    nsocc = 1
    docc = [ 2 0 1 1 ]
    socc = [ 1 0 0 0 ]

                               CPU Wall
mpqc:                         0.10 0.13
  calc:                       0.06 0.09
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
    vector:                   0.05 0.08
      density:                0.00 0.01
      evals:                  0.00 0.01
      extrap:                 0.00 0.01
      fock:                   0.03 0.03
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.04 0.04

  End Time: Sun Jan  9 18:51:20 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_hsosscf.qci0000644001335200001440000000003410250460740022060 0ustar  cljanssusersmethod: roscf
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_mp2.in0000644001335200001440000000133510250460740020745 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_mp2.out0000644001335200001440000002455610250460740021160 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:51:21 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_mp2
    restart_file  = ckpt_mp2.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      16000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     20616 Bytes
  Memory required for one pass:   20616 Bytes
  Minimum memory required:        8968 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  iter     1 energy =  -74.6468200605 delta = 7.47315e-01
                   565 integrals
  iter     2 energy =  -74.9403205737 delta = 2.28186e-01
                   565 integrals
  iter     3 energy =  -74.9595588686 delta = 6.73664e-02
                   565 integrals
  iter     4 energy =  -74.9606496992 delta = 1.99313e-02
                   565 integrals
  iter     5 energy =  -74.9607021278 delta = 4.63824e-03
                   565 integrals
  iter     6 energy =  -74.9607024807 delta = 3.51696e-04
                   565 integrals
  iter     7 energy =  -74.9607024819 delta = 2.28520e-05
                   565 integrals
  iter     8 energy =  -74.9607024819 delta = 1.57221e-07

  HOMO is     1  B2 =  -0.386942
  LUMO is     4  A1 =   0.592900

  total scf energy =  -74.9607024819

  Memory used for integral intermediates: 57422 Bytes
  Memory used for integral storage:       15921962 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  0.000% complete (0 of 10)
    working on shell pair (  1   0), 10.000% complete (1 of 10)
    working on shell pair (  1   1), 20.000% complete (2 of 10)
    working on shell pair (  2   0), 30.000% complete (3 of 10)
    working on shell pair (  2   1), 40.000% complete (4 of 10)
    working on shell pair (  2   2), 50.000% complete (5 of 10)
    working on shell pair (  3   0), 60.000% complete (6 of 10)
    working on shell pair (  3   1), 70.000% complete (7 of 10)
    working on shell pair (  3   2), 80.000% complete (8 of 10)
    working on shell pair (  3   3), 90.000% complete (9 of 10)
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  0.000% complete (0 of 10)
    working on shell pair (  1   0), 10.000% complete (1 of 10)
    working on shell pair (  1   1), 20.000% complete (2 of 10)
    working on shell pair (  2   0), 30.000% complete (3 of 10)
    working on shell pair (  2   1), 40.000% complete (4 of 10)
    working on shell pair (  2   2), 50.000% complete (5 of 10)
    working on shell pair (  3   0), 60.000% complete (6 of 10)
    working on shell pair (  3   1), 70.000% complete (7 of 10)
    working on shell pair (  3   2), 80.000% complete (8 of 10)
    working on shell pair (  3   3), 90.000% complete (9 of 10)
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.05481866  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     2  -0.03186323  3  A1  3  A1 ->  4  A1  4  A1 (+-+-)
     3  -0.03140095  3  A1  1  B1 ->  4  A1  2  B1 (+-+-)
     4  -0.03056878  1  B1  1  B1 ->  4  A1  4  A1 (+-+-)
     5  -0.02802046  3  A1  3  A1 ->  2  B1  2  B1 (+-+-)
     6  -0.02720709  2  A1  2  A1 ->  4  A1  4  A1 (+-+-)
     7   0.02397865  1  B1  2  A1 ->  2  B1  4  A1 (+-+-)
     8   0.02153057  3  A1  2  A1 ->  4  A1  4  A1 (+-+-)
     9  -0.01973867  1  B2  1  B2 ->  4  A1  4  A1 (+-+-)
    10  -0.01868584  3  A1  1  B1 ->  2  B1  4  A1 (+-+-)

  RHF energy [au]:                    -74.960702481928
  MP2 correlation energy [au]:         -0.035043444533
  MP2 energy [au]:                    -74.995745926461

  D1(MP2)                =   0.00619445
  S2 matrix 1-norm       =   0.00705024
  S2 matrix inf-norm     =   0.00612560
  S2 diagnostic          =   0.00213415

  Largest S2 values (unique determinants):
     1  -0.00612560    3  A1 ->    4  A1
     2  -0.00267857    1  B1 ->    2  B1
     3   0.00092097    2  A1 ->    4  A1
     4  -0.00000367    1  A1 ->    4  A1
     5   0.00000000    3  A1 ->    2  B1
     6   0.00000000    2  A1 ->    2  B1
     7  -0.00000000    1  B1 ->    4  A1
     8   0.00000000    1  A1 ->    2  B1
     9   0.00000000    1  B2 ->    4  A1
    10   0.00000000    1  B2 ->    2  B1

  D2(MP1) =   0.07895280

  CPHF: iter =  1 rms(P) = 0.0008615939 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0000462272 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000001907 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000  -0.0000000000  -0.1043510778
       2   H  -0.0273216655  -0.0000000000   0.0521755389
       3   H   0.0273216655   0.0000000000   0.0521755389
Value of the MolecularEnergy:  -74.9957459265


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2   -0.0000000000
      3   -0.1043510778
      4   -0.0273216655
      5   -0.0000000000
      6    0.0521755389
      7    0.0273216655
      8    0.0000000000
      9    0.0521755389

  MBPT2:
    Function Parameters:
      value_accuracy    = 1.868197e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 1.868197e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3693729400]
             2     H [    0.7839759000     0.0000000000    -0.1846864700]
             3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 7
        nshell = 4
        nprim  = 12
        name = "STO-3G"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0.0000000000
        ndocc = 5
        docc = [ 3 0 1 1 ]


                                        CPU Wall
mpqc:                                  0.12 0.10
  calc:                                0.06 0.06
    mp2-mem:                           0.06 0.06
      Laj:                             0.00 0.00
        make_gmat for Laj:             0.00 0.00
          gmat:                        0.00 0.00
      Pab and Wab:                     0.00 0.00
      Pkj and Wkj:                     0.00 0.00
        make_gmat for Wkj:             0.00 0.00
          gmat:                        0.00 0.00
      cphf:                            0.01 0.01
        gmat:                          0.00 0.00
      hcore contrib.:                  0.01 0.00
      mp2 passes:                      0.01 0.01
        1. q.b.t.:                     0.00 0.00
        2. q.b.t.:                     0.00 0.00
        3. q.t.:                       0.00 0.00
        3.qbt+4.qbt+non-sep contrib.:  0.01 0.00
        4. q.t.:                       0.00 0.00
        Pab and Wab:                   0.00 0.00
        Pkj and Wkj:                   0.00 0.00
        Waj and Laj:                   0.00 0.00
        compute ecorr:                 0.00 0.00
        divide (ia|jb)'s:              0.00 0.00
        erep+1.qt+2.qt:                0.00 0.00
      overlap contrib.:                0.00 0.00
      sep 2PDM contrib.:               0.00 0.00
      vector:                          0.02 0.02
        density:                       0.01 0.00
        evals:                         0.00 0.00
        extrap:                        0.01 0.01
        fock:                          0.00 0.01
          accum:                       0.00 0.00
          ao_gmat:                     0.00 0.00
            start thread:              0.00 0.00
            stop thread:               0.00 0.00
          init pmax:                   0.00 0.00
          local data:                  0.00 0.00
          setup:                       0.00 0.00
          sum:                         0.00 0.00
          symm:                        0.00 0.00
  input:                               0.05 0.04

  End Time: Sun Jan  9 18:51:21 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_mp2.qci0000644001335200001440000000003210250460740021104 0ustar  cljanssusersmethod: mp2
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_qnewtopt.in0000644001335200001440000000176210250460740022134 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 16000000
  )
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 3
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_qnewtopt.out0000644001335200001440000002324610250460740022336 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:51:21 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ckpt_qnewtopt
    restart_file  = ckpt_qnewtopt.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  iter     1 energy =  -74.6468200605 delta = 7.47315e-01
                   565 integrals
  iter     2 energy =  -74.9403205737 delta = 2.28186e-01
                   565 integrals
  iter     3 energy =  -74.9595588686 delta = 6.73664e-02
                   565 integrals
  iter     4 energy =  -74.9606496992 delta = 1.99313e-02
                   565 integrals
  iter     5 energy =  -74.9607021278 delta = 4.63824e-03
                   565 integrals
  iter     6 energy =  -74.9607024807 delta = 3.51696e-04
                   565 integrals
  iter     7 energy =  -74.9607024819 delta = 2.28520e-05

  HOMO is     1  B2 =  -0.386942
  LUMO is     4  A1 =   0.592900

  total scf energy =  -74.9607024819

  SCF::compute: gradient accuracy = 1.0000000e-04

  Total Gradient:
       1   O   0.0000000000   0.0000000000  -0.0729842562
       2   H  -0.0120904587  -0.0000000000   0.0364921281
       3   H   0.0120904587  -0.0000000000   0.0364921281

  Max Gradient     :   0.0729842562   0.0001000000  no
  Max Displacement :   0.1100275910   0.0001000000  no
  Gradient*Displace:   0.0116038797   0.0001000000  no

  taking step of size 0.195457

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000     0.0000000000     0.4275970379]
       2     H [    0.7743131316     0.0000000000    -0.2137985190]
       3     H [   -0.7743131316    -0.0000000000    -0.2137985190]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 3.0070108e-06

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    8.7625686460

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.88345
  Minimum orthogonalization residual = 0.373661
                   565 integrals
  iter     1 energy =  -74.9600557449 delta = 7.67347e-01
                   565 integrals
  iter     2 energy =  -74.9645681481 delta = 3.09347e-02
                   565 integrals
  iter     3 energy =  -74.9652130525 delta = 1.26253e-02
                   565 integrals
  iter     4 energy =  -74.9652938464 delta = 5.66900e-03
                   565 integrals
  iter     5 energy =  -74.9652956217 delta = 7.28193e-04
                   565 integrals
  iter     6 energy =  -74.9652956526 delta = 9.96747e-05

  HOMO is     1  B2 =  -0.391460
  LUMO is     4  A1 =   0.565640

  total scf energy =  -74.9652956526

  SCF::compute: gradient accuracy = 3.0070108e-04

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0189281475
       2   H   0.0161925632  -0.0000000000  -0.0094640738
       3   H  -0.0161925632  -0.0000000000  -0.0094640738

  Max Gradient     :   0.0189281475   0.0001000000  no
  Max Displacement :   0.0462248288   0.0001000000  no
  Gradient*Displace:   0.0014817502   0.0001000000  no

  taking step of size 0.058908

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000     0.0000000000     0.4278812080]
       2     H [    0.7498520039     0.0000000000    -0.2139406040]
       3     H [   -0.7498520039    -0.0000000000    -0.2139406040]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 1.0655261e-06

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    8.9310141619

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.91335
  Minimum orthogonalization residual = 0.361664
                   565 integrals
  iter     1 energy =  -74.9655992543 delta = 7.79917e-01
                   565 integrals
  iter     2 energy =  -74.9658114788 delta = 5.80307e-03
                   565 integrals
  iter     3 energy =  -74.9658210200 delta = 1.09592e-03
                   565 integrals
  iter     4 energy =  -74.9658214099 delta = 2.89996e-04
                   565 integrals
  iter     5 energy =  -74.9658214119 delta = 1.70445e-05
                   565 integrals
  iter     6 energy =  -74.9658214122 delta = 1.14764e-05

  HOMO is     1  B2 =  -0.393473
  LUMO is     4  A1 =   0.585729

  total scf energy =  -74.9658214122

  SCF::compute: gradient accuracy = 1.0655261e-04

  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0004917690
       2   H  -0.0049560028  -0.0000000000  -0.0002458845
       3   H   0.0049560028  -0.0000000000  -0.0002458845

  Max Gradient     :   0.0049560028   0.0001000000  no
  Max Displacement :   0.0166002198   0.0001000000  no
  Gradient*Displace:   0.0001709564   0.0001000000  no

  taking step of size 0.022950

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000     0.0000000000     0.4232792965]
       2     H [    0.7586364625     0.0000000000    -0.2116396482]
       3     H [   -0.7586364625    -0.0000000000    -0.2116396482]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  The optimization has NOT converged.

  Function Parameters:
    value_accuracy    = 3.373049e-09 (1.065526e-06)
    gradient_accuracy = 3.373049e-07 (1.065526e-04)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.4232792965]
         2     H [    0.7586364625     0.0000000000    -0.2116396482]
         3     H [   -0.7586364625    -0.0000000000    -0.2116396482]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.98927    1    2         O-H
      STRE       s2     0.98927    1    3         O-H
    Bends:
      BEND       b1   100.14665    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 7
    nshell = 4
    nprim  = 12
    name = "STO-3G"
  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 5
    docc = [ 3 0 1 1 ]

                               CPU Wall
mpqc:                         0.15 0.15
  calc:                       0.10 0.10
    compute gradient:         0.03 0.03
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.01 0.02
        contribution:         0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.06 0.07
      density:                0.01 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.02 0.03
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.04 0.04

  End Time: Sun Jan  9 18:51:21 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_qnewtopt.qci0000644001335200001440000000003210250460740022267 0ustar  cljanssusersmethod: scf
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_uksxalpha.in0000644001335200001440000000102310250460740022241 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [ 0.0 0.0 0.0 ]
    H     [ 0.0 0.0 1.0 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional: ( name = "XALPHA" )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_uksxalpha.out0000644001335200001440000001540210250460740022450 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:51:21 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  USCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     1     1
  Maximum orthogonalization residual = 1.63055
  Minimum orthogonalization residual = 0.398251
  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 1 1 ]

  Molecular formula HO

  MPQC options:
    matrixkit     = 
    filename      = ckpt_uksxalpha
    restart_file  = ckpt_uksxalpha.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    4.2334179920

                   510 integrals
  Total integration points = 2706
  Integrated electron density error = -0.000163434159
  iter     1 energy =  -73.2888201072 delta = 8.39848e-01
                   510 integrals
  Total integration points = 2706
  Integrated electron density error = -0.000238425439
  iter     2 energy =  -73.6404902812 delta = 1.56820e-01
                   510 integrals
  Total integration points = 2706
  Integrated electron density error = -0.000247480631
  iter     3 energy =  -73.6555684050 delta = 4.58680e-02
                   510 integrals
  Total integration points = 2706
  Integrated electron density error = -0.000253764314
  iter     4 energy =  -73.6578508417 delta = 2.15087e-02
                   510 integrals
  Total integration points = 7602
  Integrated electron density error = 0.000009243436
  iter     5 energy =  -73.6583806068 delta = 7.23405e-03
                   510 integrals
  Total integration points = 7602
  Integrated electron density error = 0.000009215525
  iter     6 energy =  -73.6584229321 delta = 2.43831e-03
                   510 integrals
  Total integration points = 16558
  Integrated electron density error = 0.000003909458
  iter     7 energy =  -73.6584098791 delta = 8.49934e-04
                   510 integrals
  Total integration points = 16558
  Integrated electron density error = 0.000003909555
  iter     8 energy =  -73.6584103201 delta = 2.58146e-04
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062484
  iter     9 energy =  -73.6584078620 delta = 7.85367e-05
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062453
  iter    10 energy =  -73.6584078673 delta = 2.38602e-05
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062432
  iter    11 energy =  -73.6584078679 delta = 7.64392e-06
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062428
  iter    12 energy =  -73.6584078679 delta = 2.40955e-06
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062428
  iter    13 energy =  -73.6584078679 delta = 7.63351e-07
                   509 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062427
  iter    14 energy =  -73.6584078678 delta = 2.36589e-07
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062427
  iter    15 energy =  -73.6584078678 delta = 7.49659e-08
                   509 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062427
  iter    16 energy =  -73.6584078678 delta = 2.46894e-08

  exact = 0.750000
        = 0.752033

  total scf energy =  -73.6584078678

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 30890
  Integrated electron density error = -0.000000062505
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000   0.0269024750
       2   H   0.0000000000   0.0000000000  -0.0269024750
Value of the MolecularEnergy:  -73.6584078678


  Gradient of the MolecularEnergy:
      1   -0.0000000000
      2   -0.0000000000
      3    0.0269024750
      4    0.0000000000
      5    0.0000000000
      6   -0.0269024750

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 8.049678e-09 (1.000000e-08) (computed)
      gradient_accuracy = 8.049678e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: HO
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.0000000000]
           2     H [    0.0000000000     0.0000000000     1.0000000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783

    GaussianBasisSet:
      nbasis = 6
      nshell = 3
      nprim  = 9
      name = "STO-3G"
    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 4
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 1 1 ]

    Functional:
      Standard Density Functional: XALPHA
      Sum of Functionals:
        +1.0000000000000000
          XalphaFunctional: alpha =   0.70000000
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         1.18 1.20
  calc:                       1.13 1.16
    compute gradient:         0.18 0.18
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.17 0.18
        grad:                 0.17 0.18
          integrate:          0.13 0.13
          two-body:           0.00 0.00
    vector:                   0.95 0.98
      density:                0.01 0.01
      evals:                  0.00 0.01
      extrap:                 0.04 0.02
      fock:                   0.86 0.85
        integrate:            0.78 0.78
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.05 0.04

  End Time: Sun Jan  9 18:51:22 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/ckpt_uksxalpha.qci0000644001335200001440000000003610250460740022412 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ob3lyp6311gssc1.in0000644001335200001440000000306510250460740023320 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "B3LYP"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ob3lyp6311gssc1.out0000644001335200001440000002326110250460740023521 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:06:38 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2ob3lyp6311gssc1
    restart_file  = clscf_h2ob3lyp6311gssc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             7
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            30
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222255377
  iter     1 energy =  -76.0909756670 delta = 9.87360e-02
  Total integration points = 11317
  Integrated electron density error = -0.000006690291
  iter     2 energy =  -76.4372652751 delta = 4.54291e-02
  Total integration points = 11317
  Integrated electron density error = -0.000010155818
  iter     3 energy =  -76.4352726068 delta = 1.01408e-02
  Total integration points = 11317
  Integrated electron density error = -0.000007595882
  iter     4 energy =  -76.4465675989 delta = 5.31214e-03
  Total integration points = 46071
  Integrated electron density error = 0.000000536743
  iter     5 energy =  -76.4466977689 delta = 5.04382e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000536516
  iter     6 energy =  -76.4467008777 delta = 7.97588e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000536308
  iter     7 energy =  -76.4467008846 delta = 7.11555e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000536308
  iter     8 energy =  -76.4467008847 delta = 6.13196e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000536308
  iter     9 energy =  -76.4467008847 delta = 3.36557e-08

  HOMO is     5   A =  -0.297829
  LUMO is     6   A =   0.030074

  total scf energy =  -76.4467008847

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000536492
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0122654952
       2   H   0.0055173347  -0.0000000000   0.0061327476
       3   H  -0.0055173347  -0.0000000000   0.0061327476

  Value of the MolecularEnergy:  -76.4467008847


  Gradient of the MolecularEnergy:
      1    0.0085519977
      2    0.0122320119

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.261750e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.261750e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990     0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.891485  3.739077  5.145773  0.006636
        2    H    0.445743  0.551395  0.002862
        3    H    0.445743  0.551395  0.002862

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 5 ]

    Functional:
      Standard Density Functional: B3LYP
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.1900000000000000
          Object of type VWN1LCFunctional
        +0.8100000000000001
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2ob3lyp6311gssc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         19.83 25.30
  NAO:                         0.01  0.01
  calc:                       19.69 25.14
    compute gradient:         10.91 13.25
      nuc rep:                 0.00  0.00
      one electron gradient:   0.02  0.02
      overlap gradient:        0.00  0.01
      two electron gradient:  10.89 13.23
        grad:                 10.89 13.23
          integrate:          10.40 12.71
          two-body:            0.27  0.29
            contribution:      0.16  0.19
              start thread:    0.15  0.15
              stop thread:     0.00  0.04
            setup:             0.11  0.10
    vector:                    8.77 11.89
      density:                 0.00  0.00
      evals:                   0.00  0.02
      extrap:                  0.03  0.02
      fock:                    8.42 11.56
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:             8.25 11.35
        local data:            0.00  0.00
        setup:                 0.00  0.00
        start thread:          0.16  0.17
        stop thread:           0.00  0.02
        sum:                   0.00  0.00
        symm:                  0.00  0.00
      vector:                  0.02  0.02
        density:               0.01  0.00
        evals:                 0.00  0.00
        extrap:                0.00  0.00
        fock:                  0.00  0.01
          accum:               0.00  0.00
          ao_gmat:             0.00  0.01
            start thread:      0.00  0.00
            stop thread:       0.00  0.00
          init pmax:           0.00  0.00
          local data:          0.00  0.00
          setup:               0.00  0.00
          sum:                 0.00  0.00
          symm:                0.00  0.00
  input:                       0.13  0.14

  End Time: Sat Apr  6 13:07:03 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ob3lyp6311gssc1.qci0000644001335200001440000000117010250460740023461 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
b3lyp
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ob3lyp6311gssc2v.in0000644001335200001440000000306610250460740023510 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "B3LYP"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ob3lyp6311gssc2v.out0000644001335200001440000002335310250460740023712 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:07:03 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 0 1 1 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2ob3lyp6311gssc2v
    restart_file  = clscf_h2ob3lyp6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222256213
  iter     1 energy =  -76.0909756668 delta = 9.87876e-02
  Total integration points = 11317
  Integrated electron density error = -0.000006690291
  iter     2 energy =  -76.4372652763 delta = 4.54440e-02
  Total integration points = 11317
  Integrated electron density error = -0.000010155843
  iter     3 energy =  -76.4352722998 delta = 1.01712e-02
  Total integration points = 11317
  Integrated electron density error = -0.000007595609
  iter     4 energy =  -76.4465674106 delta = 5.31899e-03
  Total integration points = 46071
  Integrated electron density error = 0.000000536743
  iter     5 energy =  -76.4466977687 delta = 5.08430e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000536516
  iter     6 energy =  -76.4467008777 delta = 8.03579e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000536308
  iter     7 energy =  -76.4467008846 delta = 7.12854e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000536308
  iter     8 energy =  -76.4467008847 delta = 6.20705e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000536307
  iter     9 energy =  -76.4467008847 delta = 3.37476e-08

  HOMO is     1  B2 =  -0.297829
  LUMO is     4  A1 =   0.030074

  total scf energy =  -76.4467008847

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000536492
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0122654952
       2   H   0.0055173347  -0.0000000000   0.0061327476
       3   H  -0.0055173347  -0.0000000000   0.0061327476

  Value of the MolecularEnergy:  -76.4467008847


  Gradient of the MolecularEnergy:
      1    0.0085519977
      2    0.0122320119

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.331789e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.331789e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.891485  3.739077  5.145773  0.006636
        2    H    0.445743  0.551395  0.002862
        3    H    0.445743  0.551395  0.002862

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: B3LYP
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.1900000000000000
          Object of type VWN1LCFunctional
        +0.8100000000000001
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2ob3lyp6311gssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         20.01 25.33
  NAO:                         0.03  0.03
  calc:                       19.75 25.07
    compute gradient:         10.94 13.17
      nuc rep:                 0.00  0.00
      one electron gradient:   0.02  0.02
      overlap gradient:        0.01  0.01
      two electron gradient:  10.91 13.13
        grad:                 10.91 13.13
          integrate:          10.49 12.70
          two-body:            0.19  0.20
            contribution:      0.08  0.10
              start thread:    0.08  0.08
              stop thread:     0.00  0.02
            setup:             0.11  0.10
    vector:                    8.81 11.90
      density:                 0.00  0.00
      evals:                   0.00  0.01
      extrap:                  0.02  0.02
      fock:                    8.53 11.62
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:             8.26 11.34
        local data:            0.00  0.00
        setup:                 0.04  0.03
        start thread:          0.11  0.10
        stop thread:           0.01  0.02
        sum:                   0.00  0.00
        symm:                  0.02  0.04
  input:                       0.23  0.22
    vector:                    0.05  0.04
      density:                 0.00  0.00
      evals:                   0.01  0.00
      extrap:                  0.01  0.01
      fock:                    0.02  0.02
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.01
          start thread:        0.00  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.01  0.01
        sum:                   0.00  0.00
        symm:                  0.00  0.01

  End Time: Sat Apr  6 13:07:29 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ob3lyp6311gssc2v.qci0000644001335200001440000000117110250460740023651 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
b3lyp
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ob3lypsto3gc1.in0000644001335200001440000000306310250460740023246 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "B3LYP"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ob3lypsto3gc1.out0000644001335200001440000002161110250460740023446 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:07:29 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2ob3lypsto3gc1
    restart_file  = clscf_h2ob3lypsto3gc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309377
  iter     1 energy =  -75.3096746302 delta = 7.72168e-01
  Total integration points = 11317
  Integrated electron density error = 0.000020300145
  iter     2 energy =  -75.3100158427 delta = 1.11624e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020311048
  iter     3 energy =  -75.3100193244 delta = 1.16414e-03
  Total integration points = 46071
  Integrated electron density error = 0.000001554315
  iter     4 energy =  -75.3100148653 delta = 4.97319e-04
  Total integration points = 46071
  Integrated electron density error = 0.000001554328
  iter     5 energy =  -75.3100149027 delta = 7.68909e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001554223
  iter     6 energy =  -75.3100149027 delta = 1.34630e-07

  HOMO is     5   A =  -0.140444
  LUMO is     6   A =   0.345493

  total scf energy =  -75.3100149027

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001554378
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1148740118
       2   H  -0.0376621756   0.0000000000   0.0574370059
       3   H   0.0376621756   0.0000000000   0.0574370059

  Value of the MolecularEnergy:  -75.3100149027


  Gradient of the MolecularEnergy:
      1    0.0984958990
      2   -0.0234804050

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 2.666397e-09 (1.000000e-08) (computed)
      gradient_accuracy = 2.666397e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990     0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.403101  3.748038  4.655064
        2    H    0.201551  0.798449
        3    H    0.201551  0.798449

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 5 ]

    Functional:
      Standard Density Functional: B3LYP
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.1900000000000000
          Object of type VWN1LCFunctional
        +0.8100000000000001
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2ob3lypsto3gc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         3.27 3.86
  NAO:                        0.01 0.00
  calc:                       3.13 3.72
    compute gradient:         1.42 1.68
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  1.41 1.68
        grad:                 1.41 1.68
          integrate:          1.26 1.52
          two-body:           0.02 0.03
            contribution:     0.00 0.01
              start thread:   0.00 0.01
              stop thread:    0.00 0.00
            setup:            0.02 0.02
    vector:                   1.71 2.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   1.54 1.87
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            1.54 1.86
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
      vector:                 0.03 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.02 0.01
          accum:              0.00 0.00
          ao_gmat:            0.01 0.01
            start thread:     0.01 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.01 0.00
  input:                      0.13 0.13

  End Time: Sat Apr  6 13:07:33 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ob3lypsto3gc1.qci0000644001335200001440000000116610250460740023416 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
b3lyp
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ob3lypsto3gc2v.in0000644001335200001440000000306410250460740023436 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "B3LYP"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ob3lypsto3gc2v.out0000644001335200001440000002172310250460740023641 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:07:33 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2ob3lypsto3gc2v
    restart_file  = clscf_h2ob3lypsto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309377
  iter     1 energy =  -75.3096746303 delta = 7.73012e-01
  Total integration points = 11317
  Integrated electron density error = 0.000020300145
  iter     2 energy =  -75.3100158427 delta = 1.12402e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020311049
  iter     3 energy =  -75.3100193242 delta = 1.23303e-03
  Total integration points = 46071
  Integrated electron density error = 0.000001554315
  iter     4 energy =  -75.3100148598 delta = 5.04301e-04
  Total integration points = 46071
  Integrated electron density error = 0.000001554328
  iter     5 energy =  -75.3100149027 delta = 8.40772e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001554223
  iter     6 energy =  -75.3100149027 delta = 2.05658e-07

  HOMO is     1  B2 =  -0.140444
  LUMO is     4  A1 =   0.345493

  total scf energy =  -75.3100149027

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001554378
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1148740117
       2   H  -0.0376621755   0.0000000000   0.0574370059
       3   H   0.0376621755   0.0000000000   0.0574370059

  Value of the MolecularEnergy:  -75.3100149027


  Gradient of the MolecularEnergy:
      1    0.0984958989
      2   -0.0234804050

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.819718e-09 (1.000000e-08) (computed)
      gradient_accuracy = 6.819718e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.403101  3.748038  4.655064
        2    H    0.201551  0.798449
        3    H    0.201551  0.798449

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: B3LYP
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.1900000000000000
          Object of type VWN1LCFunctional
        +0.8100000000000001
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2ob3lypsto3gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         3.33 3.93
  NAO:                        0.01 0.01
  calc:                       3.14 3.73
    compute gradient:         1.42 1.69
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  1.41 1.68
        grad:                 1.41 1.68
          integrate:          1.26 1.52
          two-body:           0.02 0.03
            contribution:     0.00 0.01
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.02 0.02
    vector:                   1.72 2.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.03 0.01
      fock:                   1.55 1.89
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            1.53 1.85
        local data:           0.00 0.00
        setup:                0.01 0.01
        start thread:         0.01 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.18 0.18
    vector:                   0.03 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.03 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.00 0.00
          stop thread:        0.01 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01

  End Time: Sat Apr  6 13:07:37 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ob3lypsto3gc2v.qci0000644001335200001440000000116710250460740023606 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
b3lyp
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ob3p866311gssc1.in0000644001335200001440000000306510250460740023131 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "B3P86"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ob3p866311gssc1.out0000644001335200001440000002326110250460740023332 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:07:37 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2ob3p866311gssc1
    restart_file  = clscf_h2ob3p866311gssc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             7
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            30
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222255377
  iter     1 energy =  -76.2774039340 delta = 9.87360e-02
  Total integration points = 11317
  Integrated electron density error = -0.000007244883
  iter     2 energy =  -76.6158679426 delta = 4.41959e-02
  Total integration points = 11317
  Integrated electron density error = -0.000009864862
  iter     3 energy =  -76.6156950826 delta = 9.44585e-03
  Total integration points = 11317
  Integrated electron density error = -0.000007560717
  iter     4 energy =  -76.6242488674 delta = 4.78613e-03
  Total integration points = 46071
  Integrated electron density error = 0.000000528754
  iter     5 energy =  -76.6244307967 delta = 6.14125e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000528547
  iter     6 energy =  -76.6244342124 delta = 9.21001e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000528386
  iter     7 energy =  -76.6244342351 delta = 1.15875e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000528383
  iter     8 energy =  -76.6244342353 delta = 7.30107e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000528383
  iter     9 energy =  -76.6244342353 delta = 4.64050e-08

  HOMO is     5   A =  -0.319883
  LUMO is     6   A =   0.026579

  total scf energy =  -76.6244342353

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000528632
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0096124665
       2   H   0.0074729860   0.0000000000   0.0048062332
       3   H  -0.0074729859  -0.0000000000   0.0048062333

  Value of the MolecularEnergy:  -76.6244342353


  Gradient of the MolecularEnergy:
      1    0.0060535649
      2    0.0144521289

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 7.565780e-09 (1.000000e-08) (computed)
      gradient_accuracy = 7.565780e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990     0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.898432  3.740035  5.151706  0.006691
        2    H    0.449216  0.547789  0.002995
        3    H    0.449216  0.547789  0.002995

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 5 ]

    Functional:
      Standard Density Functional: B3P86
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.8100000000000001
          Object of type P86CFunctional
        +1.0000000000000000
          Object of type VWN1LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2ob3p866311gssc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         20.05 25.54
  NAO:                         0.01  0.01
  calc:                       19.91 25.36
    compute gradient:         10.95 13.30
      nuc rep:                 0.00  0.00
      one electron gradient:   0.02  0.02
      overlap gradient:        0.00  0.01
      two electron gradient:  10.93 13.27
        grad:                 10.93 13.27
          integrate:          10.43 12.75
          two-body:            0.26  0.29
            contribution:      0.15  0.19
              start thread:    0.15  0.15
              stop thread:     0.00  0.04
            setup:             0.11  0.10
    vector:                    8.96 12.06
      density:                 0.00  0.00
      evals:                   0.00  0.02
      extrap:                  0.02  0.02
      fock:                    8.63 11.73
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:             8.43 11.52
        local data:            0.00  0.00
        setup:                 0.01  0.00
        start thread:          0.18  0.17
        stop thread:           0.00  0.02
        sum:                   0.00  0.00
        symm:                  0.00  0.00
      vector:                  0.02  0.02
        density:               0.00  0.00
        evals:                 0.00  0.00
        extrap:                0.00  0.00
        fock:                  0.01  0.01
          accum:               0.00  0.00
          ao_gmat:             0.00  0.01
            start thread:      0.00  0.00
            stop thread:       0.00  0.00
          init pmax:           0.00  0.00
          local data:          0.00  0.00
          setup:               0.00  0.00
          sum:                 0.00  0.00
          symm:                0.01  0.00
  input:                       0.13  0.17

  End Time: Sat Apr  6 13:08:02 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ob3p866311gssc1.qci0000644001335200001440000000117010250460740023272 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
b3p86
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ob3p866311gssc2v.in0000644001335200001440000000306610250460740023321 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "B3P86"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ob3p866311gssc2v.out0000644001335200001440000002335310250460740023523 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:08:02 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 0 1 1 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2ob3p866311gssc2v
    restart_file  = clscf_h2ob3p866311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222256213
  iter     1 energy =  -76.2774039338 delta = 9.87876e-02
  Total integration points = 11317
  Integrated electron density error = -0.000007244883
  iter     2 energy =  -76.6158679441 delta = 4.42065e-02
  Total integration points = 11317
  Integrated electron density error = -0.000009864877
  iter     3 energy =  -76.6156948855 delta = 9.48030e-03
  Total integration points = 11317
  Integrated electron density error = -0.000007560400
  iter     4 energy =  -76.6242485814 delta = 4.79351e-03
  Total integration points = 46071
  Integrated electron density error = 0.000000528753
  iter     5 energy =  -76.6244307965 delta = 6.17464e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000528547
  iter     6 energy =  -76.6244342125 delta = 9.26891e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000528386
  iter     7 energy =  -76.6244342351 delta = 1.16096e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000528383
  iter     8 energy =  -76.6244342353 delta = 7.40357e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000528383
  iter     9 energy =  -76.6244342353 delta = 4.64077e-08

  HOMO is     1  B2 =  -0.319883
  LUMO is     4  A1 =   0.026579

  total scf energy =  -76.6244342353

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000528632
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0096124665
       2   H   0.0074729860   0.0000000000   0.0048062332
       3   H  -0.0074729859  -0.0000000000   0.0048062333

  Value of the MolecularEnergy:  -76.6244342353


  Gradient of the MolecularEnergy:
      1    0.0060535649
      2    0.0144521289

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 7.634302e-09 (1.000000e-08) (computed)
      gradient_accuracy = 7.634302e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.898432  3.740035  5.151706  0.006691
        2    H    0.449216  0.547789  0.002995
        3    H    0.449216  0.547789  0.002995

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: B3P86
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.8100000000000001
          Object of type P86CFunctional
        +1.0000000000000000
          Object of type VWN1LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2ob3p866311gssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         20.27 25.64
  NAO:                         0.03  0.03
  calc:                       20.03 25.38
    compute gradient:         10.99 13.28
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.02
      overlap gradient:        0.01  0.01
      two electron gradient:  10.95 13.25
        grad:                 10.95 13.25
          integrate:          10.54 12.81
          two-body:            0.18  0.20
            contribution:      0.08  0.10
              start thread:    0.08  0.08
              stop thread:     0.00  0.02
            setup:             0.10  0.10
    vector:                    9.03 12.10
      density:                 0.00  0.00
      evals:                   0.02  0.01
      extrap:                  0.02  0.02
      fock:                    8.74 11.82
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:             8.46 11.54
        local data:            0.00  0.00
        setup:                 0.04  0.03
        start thread:          0.11  0.11
        stop thread:           0.00  0.02
        sum:                   0.00  0.00
        symm:                  0.03  0.04
  input:                       0.21  0.22
    vector:                    0.03  0.04
      density:                 0.01  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.01
      fock:                    0.02  0.02
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.01
          start thread:        0.00  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.00  0.01
        sum:                   0.00  0.00
        symm:                  0.02  0.01

  End Time: Sat Apr  6 13:08:28 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ob3p866311gssc2v.qci0000644001335200001440000000117110250460740023462 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
b3p86
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ob3p86sto3gc1.in0000644001335200001440000000306310250460740023057 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "B3P86"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ob3p86sto3gc1.out0000644001335200001440000002161110250460740023257 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:08:28 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2ob3p86sto3gc1
    restart_file  = clscf_h2ob3p86sto3gc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309377
  iter     1 energy =  -75.4992666672 delta = 7.72168e-01
  Total integration points = 11317
  Integrated electron density error = 0.000020356510
  iter     2 energy =  -75.4996409059 delta = 1.06203e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020324395
  iter     3 energy =  -75.4996442990 delta = 1.54575e-03
  Total integration points = 46071
  Integrated electron density error = 0.000001554424
  iter     4 energy =  -75.4996390199 delta = 3.73248e-04
  Total integration points = 46071
  Integrated electron density error = 0.000001554438
  iter     5 energy =  -75.4996390354 delta = 7.97589e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001554354
  iter     6 energy =  -75.4996390354 delta = 1.64837e-07

  HOMO is     5   A =  -0.160690
  LUMO is     6   A =   0.328151

  total scf energy =  -75.4996390354

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001554508
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1108341015
       2   H  -0.0342450316   0.0000000000   0.0554170508
       3   H   0.0342450316   0.0000000000   0.0554170508

  Value of the MolecularEnergy:  -75.4996390354


  Gradient of the MolecularEnergy:
      1    0.0946009414
      2   -0.0194211118

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 1.138908e-09 (1.000000e-08) (computed)
      gradient_accuracy = 1.138908e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990     0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.410050  3.748903  4.661147
        2    H    0.205025  0.794975
        3    H    0.205025  0.794975

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 5 ]

    Functional:
      Standard Density Functional: B3P86
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.8100000000000001
          Object of type P86CFunctional
        +1.0000000000000000
          Object of type VWN1LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2ob3p86sto3gc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         3.42 4.00
  NAO:                        0.01 0.00
  calc:                       3.28 3.87
    compute gradient:         1.44 1.71
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  1.44 1.71
        grad:                 1.44 1.71
          integrate:          1.29 1.55
          two-body:           0.02 0.03
            contribution:     0.00 0.01
              start thread:   0.00 0.01
              stop thread:    0.00 0.00
            setup:            0.02 0.02
    vector:                   1.83 2.16
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   1.66 1.99
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            1.64 1.98
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.02 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.01 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.01
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.01 0.00
  input:                      0.13 0.13

  End Time: Sat Apr  6 13:08:32 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ob3p86sto3gc1.qci0000644001335200001440000000116610250460740023227 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
b3p86
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ob3p86sto3gc2v.in0000644001335200001440000000306410250460740023247 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "B3P86"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ob3p86sto3gc2v.out0000644001335200001440000002172310250460740023452 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:08:32 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2ob3p86sto3gc2v
    restart_file  = clscf_h2ob3p86sto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309377
  iter     1 energy =  -75.4992666672 delta = 7.73012e-01
  Total integration points = 11317
  Integrated electron density error = 0.000020356510
  iter     2 energy =  -75.4996409059 delta = 1.07483e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020324386
  iter     3 energy =  -75.4996442981 delta = 1.57199e-03
  Total integration points = 46071
  Integrated electron density error = 0.000001554427
  iter     4 energy =  -75.4996390188 delta = 3.79764e-04
  Total integration points = 46071
  Integrated electron density error = 0.000001554441
  iter     5 energy =  -75.4996390354 delta = 8.22085e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001554355
  iter     6 energy =  -75.4996390354 delta = 1.13001e-07

  HOMO is     1  B2 =  -0.160690
  LUMO is     4  A1 =   0.328151

  total scf energy =  -75.4996390354

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001554508
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1108341015
       2   H  -0.0342450316   0.0000000000   0.0554170508
       3   H   0.0342450316   0.0000000000   0.0554170508

  Value of the MolecularEnergy:  -75.4996390354


  Gradient of the MolecularEnergy:
      1    0.0946009414
      2   -0.0194211118

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 7.288513e-10 (1.000000e-08) (computed)
      gradient_accuracy = 7.288513e-08 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.410050  3.748903  4.661147
        2    H    0.205025  0.794975
        3    H    0.205025  0.794975

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: B3P86
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.8100000000000001
          Object of type P86CFunctional
        +1.0000000000000000
          Object of type VWN1LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2ob3p86sto3gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         3.49 4.09
  NAO:                        0.01 0.01
  calc:                       3.30 3.90
    compute gradient:         1.46 1.72
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  1.46 1.71
        grad:                 1.46 1.71
          integrate:          1.31 1.55
          two-body:           0.03 0.03
            contribution:     0.00 0.01
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.03 0.02
    vector:                   1.82 2.17
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   1.67 2.02
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            1.65 1.99
        local data:           0.00 0.00
        setup:                0.00 0.01
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.18 0.18
    vector:                   0.04 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.03 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sat Apr  6 13:08:36 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ob3p86sto3gc2v.qci0000644001335200001440000000116710250460740023417 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
b3p86
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ob3pw916311gssc1.in0000644001335200001440000000306610250460740023315 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "B3PW91"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ob3pw916311gssc1.out0000644001335200001440000002326610250460740023522 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:08:36 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2ob3pw916311gssc1
    restart_file  = clscf_h2ob3pw916311gssc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             7
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            30
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222255377
  iter     1 energy =  -76.0725604685 delta = 9.87360e-02
  Total integration points = 11317
  Integrated electron density error = -0.000007296260
  iter     2 energy =  -76.4095518004 delta = 4.41355e-02
  Total integration points = 11317
  Integrated electron density error = -0.000009931172
  iter     3 energy =  -76.4093384362 delta = 9.39715e-03
  Total integration points = 11317
  Integrated electron density error = -0.000007651248
  iter     4 energy =  -76.4179471971 delta = 4.76416e-03
  Total integration points = 46071
  Integrated electron density error = 0.000000528075
  iter     5 energy =  -76.4181109910 delta = 5.82466e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000527841
  iter     6 energy =  -76.4181145846 delta = 9.23037e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000527708
  iter     7 energy =  -76.4181145999 delta = 9.82777e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000527706
  iter     8 energy =  -76.4181146001 delta = 7.00080e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000527706
  iter     9 energy =  -76.4181146001 delta = 5.31346e-08

  HOMO is     5   A =  -0.298740
  LUMO is     6   A =   0.044303

  total scf energy =  -76.4181146001

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000528074
  Total Gradient:
       1   O  -0.0000000008   0.0000000002  -0.0099831110
       2   H   0.0073491920  -0.0000000004   0.0049915558
       3   H  -0.0073491913   0.0000000002   0.0049915552

  Value of the MolecularEnergy:  -76.4181146001


  Gradient of the MolecularEnergy:
      1    0.0063718337
      2    0.0143728516

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 8.145963e-09 (1.000000e-08) (computed)
      gradient_accuracy = 8.145963e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990     0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.895998  3.739643  5.149690  0.006666
        2    H    0.447999  0.548980  0.003021
        3    H    0.447999  0.548980  0.003021

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 5 ]

    Functional:
      Standard Density Functional: B3PW91
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.8100000000000001
          Object of type PW91CFunctional
        +0.1900000000000000
          Object of type PW92LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2ob3pw916311gssc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         22.98 28.95
  NAO:                         0.01  0.01
  calc:                       22.83 28.79
    compute gradient:         11.44 13.80
      nuc rep:                 0.00  0.00
      one electron gradient:   0.02  0.02
      overlap gradient:        0.00  0.01
      two electron gradient:  11.42 13.78
        grad:                 11.42 13.78
          integrate:          10.93 13.25
          two-body:            0.25  0.29
            contribution:      0.14  0.19
              start thread:    0.14  0.15
              stop thread:     0.00  0.04
            setup:             0.11  0.10
    vector:                   11.39 14.99
      density:                 0.00  0.00
      evals:                   0.03  0.02
      extrap:                  0.02  0.02
      fock:                   11.04 14.66
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:            10.87 14.45
        local data:            0.00  0.00
        setup:                 0.00  0.00
        start thread:          0.17  0.17
        stop thread:           0.00  0.02
        sum:                   0.00  0.00
        symm:                  0.00  0.00
      vector:                  0.03  0.02
        density:               0.00  0.00
        evals:                 0.00  0.00
        extrap:                0.00  0.00
        fock:                  0.00  0.01
          accum:               0.00  0.00
          ao_gmat:             0.00  0.01
            start thread:      0.00  0.00
            stop thread:       0.00  0.00
          init pmax:           0.00  0.00
          local data:          0.00  0.00
          setup:               0.00  0.00
          sum:                 0.00  0.00
          symm:                0.00  0.00
  input:                       0.14  0.14

  End Time: Sat Apr  6 13:09:05 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ob3pw916311gssc1.qci0000644001335200001440000000117110250460740023456 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
b3pw91
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ob3pw916311gssc2v.in0000644001335200001440000000306710250460740023505 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "B3PW91"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ob3pw916311gssc2v.out0000644001335200001440000002336010250460740023704 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:09:05 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 0 1 1 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2ob3pw916311gssc2v
    restart_file  = clscf_h2ob3pw916311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222256213
  iter     1 energy =  -76.0725604683 delta = 9.87876e-02
  Total integration points = 11317
  Integrated electron density error = -0.000007296260
  iter     2 energy =  -76.4095518016 delta = 4.41467e-02
  Total integration points = 11317
  Integrated electron density error = -0.000009931189
  iter     3 energy =  -76.4093382157 delta = 9.43072e-03
  Total integration points = 11317
  Integrated electron density error = -0.000007650978
  iter     4 energy =  -76.4179469729 delta = 4.77135e-03
  Total integration points = 46071
  Integrated electron density error = 0.000000528075
  iter     5 energy =  -76.4181109901 delta = 5.86059e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000527825
  iter     6 energy =  -76.4181145846 delta = 9.28459e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000527708
  iter     7 energy =  -76.4181145999 delta = 9.86128e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000527706
  iter     8 energy =  -76.4181146001 delta = 7.10277e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000527706
  iter     9 energy =  -76.4181146001 delta = 5.32677e-08

  HOMO is     1  B2 =  -0.298740
  LUMO is     4  A1 =   0.044303

  total scf energy =  -76.4181146001

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000528074
  Total Gradient:
       1   O  -0.0000000007   0.0000000002  -0.0099831110
       2   H   0.0073491920  -0.0000000004   0.0049915558
       3   H  -0.0073491913   0.0000000002   0.0049915552

  Value of the MolecularEnergy:  -76.4181146001


  Gradient of the MolecularEnergy:
      1    0.0063718337
      2    0.0143728516

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 8.208284e-09 (1.000000e-08) (computed)
      gradient_accuracy = 8.208284e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.895998  3.739643  5.149690  0.006666
        2    H    0.447999  0.548980  0.003021
        3    H    0.447999  0.548980  0.003021

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: B3PW91
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.8100000000000001
          Object of type PW91CFunctional
        +0.1900000000000000
          Object of type PW92LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2ob3pw916311gssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         23.09 28.94
  NAO:                         0.03  0.03
  calc:                       22.83 28.69
    compute gradient:         11.41 13.71
      nuc rep:                 0.00  0.00
      one electron gradient:   0.02  0.02
      overlap gradient:        0.01  0.01
      two electron gradient:  11.38 13.68
        grad:                 11.38 13.68
          integrate:          10.97 13.24
          two-body:            0.19  0.20
            contribution:      0.08  0.10
              start thread:    0.08  0.08
              stop thread:     0.00  0.02
            setup:             0.11  0.10
    vector:                   11.42 14.98
      density:                 0.00  0.00
      evals:                   0.02  0.01
      extrap:                  0.02  0.02
      fock:                   11.13 14.69
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:            10.86 14.41
        local data:            0.00  0.00
        setup:                 0.04  0.03
        start thread:          0.12  0.11
        stop thread:           0.00  0.02
        sum:                   0.00  0.00
        symm:                  0.02  0.04
  input:                       0.22  0.22
    vector:                    0.03  0.04
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.01
      fock:                    0.03  0.02
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.01
          start thread:        0.00  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.01  0.00
        setup:                 0.01  0.01
        sum:                   0.00  0.00
        symm:                  0.00  0.01

  End Time: Sat Apr  6 13:09:34 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ob3pw916311gssc2v.qci0000644001335200001440000000117210250460740023646 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
b3pw91
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ob3pw91sto3gc1.in0000644001335200001440000000306410250460740023243 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "B3PW91"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ob3pw91sto3gc1.out0000644001335200001440000002161610250460740023447 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:09:34 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2ob3pw91sto3gc1
    restart_file  = clscf_h2ob3pw91sto3gc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309377
  iter     1 energy =  -75.2936219577 delta = 7.72168e-01
  Total integration points = 11317
  Integrated electron density error = 0.000020346960
  iter     2 energy =  -75.2939813755 delta = 1.06175e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020323085
  iter     3 energy =  -75.2939842510 delta = 1.30101e-03
  Total integration points = 46071
  Integrated electron density error = 0.000001554320
  iter     4 energy =  -75.2939784357 delta = 2.67701e-04
  Total integration points = 46071
  Integrated electron density error = 0.000001554330
  iter     5 energy =  -75.2939784692 delta = 9.26247e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001554298
  iter     6 energy =  -75.2939784692 delta = 4.16477e-07

  HOMO is     5   A =  -0.140238
  LUMO is     6   A =   0.348193

  total scf energy =  -75.2939784692

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001554452
  Total Gradient:
       1   O  -0.0000000005  -0.0000000026  -0.1115827738
       2   H  -0.0347888234   0.0000000001   0.0557913863
       3   H   0.0347888240   0.0000000024   0.0557913875

  Value of the MolecularEnergy:  -75.2939784692


  Gradient of the MolecularEnergy:
      1    0.0953043224
      2   -0.0200351278

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.549612e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.549612e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990     0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.408778  3.748600  4.660178
        2    H    0.204389  0.795611
        3    H    0.204389  0.795611

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 5 ]

    Functional:
      Standard Density Functional: B3PW91
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.8100000000000001
          Object of type PW91CFunctional
        +0.1900000000000000
          Object of type PW92LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2ob3pw91sto3gc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         5.27 6.24
  NAO:                        0.01 0.00
  calc:                       5.14 6.11
    compute gradient:         1.88 2.22
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  1.87 2.21
        grad:                 1.87 2.21
          integrate:          1.71 2.05
          two-body:           0.03 0.03
            contribution:     0.01 0.01
              start thread:   0.01 0.01
              stop thread:    0.00 0.00
            setup:            0.02 0.02
    vector:                   3.26 3.88
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   3.10 3.71
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            3.08 3.71
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.01 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
      vector:                 0.01 0.02
        density:              0.00 0.00
        evals:                0.01 0.00
        extrap:               0.00 0.00
        fock:                 0.00 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.01
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.12 0.13

  End Time: Sat Apr  6 13:09:40 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ob3pw91sto3gc1.qci0000644001335200001440000000116710250460740023413 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
b3pw91
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ob3pw91sto3gc2v.in0000644001335200001440000000306510250460740023433 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "B3PW91"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ob3pw91sto3gc2v.out0000644001335200001440000002173010250460740023633 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:09:40 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2ob3pw91sto3gc2v
    restart_file  = clscf_h2ob3pw91sto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309377
  iter     1 energy =  -75.2936219578 delta = 7.73012e-01
  Total integration points = 11317
  Integrated electron density error = 0.000020346960
  iter     2 energy =  -75.2939813755 delta = 1.07396e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020323078
  iter     3 energy =  -75.2939842508 delta = 1.33711e-03
  Total integration points = 46071
  Integrated electron density error = 0.000001554325
  iter     4 energy =  -75.2939784311 delta = 2.77503e-04
  Total integration points = 46071
  Integrated electron density error = 0.000001554335
  iter     5 energy =  -75.2939784692 delta = 9.64512e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001554299
  iter     6 energy =  -75.2939784692 delta = 4.85924e-07

  HOMO is     1  B2 =  -0.140238
  LUMO is     4  A1 =   0.348193

  total scf energy =  -75.2939784692

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001554452
  Total Gradient:
       1   O  -0.0000000005  -0.0000000026  -0.1115827737
       2   H  -0.0347888234   0.0000000001   0.0557913862
       3   H   0.0347888239   0.0000000024   0.0557913875

  Value of the MolecularEnergy:  -75.2939784692


  Gradient of the MolecularEnergy:
      1    0.0953043224
      2   -0.0200351278

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.168019e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.168019e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.408778  3.748600  4.660178
        2    H    0.204389  0.795611
        3    H    0.204389  0.795611

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: B3PW91
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.8100000000000001
          Object of type PW91CFunctional
        +0.1900000000000000
          Object of type PW92LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2ob3pw91sto3gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         5.34 6.30
  NAO:                        0.00 0.01
  calc:                       5.15 6.10
    compute gradient:         1.89 2.22
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  1.89 2.21
        grad:                 1.89 2.21
          integrate:          1.73 2.06
          two-body:           0.03 0.03
            contribution:     0.00 0.01
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.03 0.02
    vector:                   3.26 3.88
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   3.10 3.72
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            3.07 3.69
        local data:           0.00 0.00
        setup:                0.00 0.01
        start thread:         0.01 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.18 0.18
    vector:                   0.04 0.04
      density:                0.01 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.01
      fock:                   0.00 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sat Apr  6 13:09:47 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ob3pw91sto3gc2v.qci0000644001335200001440000000117010250460740023574 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
b3pw91
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2oblyp6311gssc1.in0000644001335200001440000000306410250460740023234 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "BLYP"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2oblyp6311gssc1.out0000644001335200001440000002314710250460740023441 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:09:47 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2oblyp6311gssc1
    restart_file  = clscf_h2oblyp6311gssc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             7
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            30
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222255377
  iter     1 energy =  -76.0598232009 delta = 9.87360e-02
  Total integration points = 11317
  Integrated electron density error = -0.000004429679
  iter     2 energy =  -76.4117723608 delta = 4.91049e-02
  Total integration points = 11317
  Integrated electron density error = -0.000011318500
  iter     3 energy =  -76.3969490142 delta = 1.49631e-02
  Total integration points = 11317
  Integrated electron density error = -0.000007306949
  iter     4 energy =  -76.4270855291 delta = 8.62424e-03
  Total integration points = 46071
  Integrated electron density error = 0.000000550587
  iter     5 energy =  -76.4273531630 delta = 7.41354e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000550267
  iter     6 energy =  -76.4273634547 delta = 1.45114e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000550116
  iter     7 energy =  -76.4273634664 delta = 6.60791e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000550122
  iter     8 energy =  -76.4273634673 delta = 1.58873e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000550125
  iter     9 energy =  -76.4273634673 delta = 1.18048e-07

  HOMO is     5   A =  -0.232305
  LUMO is     6   A =   0.008034

  total scf energy =  -76.4273634673

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000550344
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0239212248
       2   H  -0.0019721840  -0.0000000000   0.0119606124
       3   H   0.0019721841  -0.0000000000   0.0119606124

  Value of the MolecularEnergy:  -76.4273634673


  Gradient of the MolecularEnergy:
      1    0.0193014661
      2    0.0041816088

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 3.046349e-09 (1.000000e-08) (computed)
      gradient_accuracy = 3.046349e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990     0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.880830  3.739998  5.134467  0.006364
        2    H    0.440415  0.556728  0.002857
        3    H    0.440415  0.556728  0.002857

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 5 ]

    Functional:
      Standard Density Functional: BLYP
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2oblyp6311gssc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         19.38 24.72
  NAO:                         0.01  0.01
  calc:                       19.22 24.56
    compute gradient:         10.93 13.22
      nuc rep:                 0.00  0.00
      one electron gradient:   0.02  0.02
      overlap gradient:        0.01  0.01
      two electron gradient:  10.90 13.19
        grad:                 10.90 13.19
          integrate:          10.41 12.67
          two-body:            0.26  0.29
            contribution:      0.15  0.19
              start thread:    0.15  0.15
              stop thread:     0.00  0.04
            setup:             0.11  0.10
    vector:                    8.29 11.34
      density:                 0.01  0.00
      evals:                   0.02  0.02
      extrap:                  0.02  0.02
      fock:                    7.95 11.01
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:             7.79 10.80
        local data:            0.00  0.00
        setup:                 0.00  0.00
        start thread:          0.16  0.18
        stop thread:           0.00  0.02
        sum:                   0.00  0.00
        symm:                  0.00  0.00
      vector:                  0.03  0.02
        density:               0.00  0.00
        evals:                 0.00  0.00
        extrap:                0.01  0.00
        fock:                  0.01  0.01
          accum:               0.00  0.00
          ao_gmat:             0.01  0.01
            start thread:      0.01  0.00
            stop thread:       0.00  0.00
          init pmax:           0.00  0.00
          local data:          0.00  0.00
          setup:               0.00  0.00
          sum:                 0.00  0.00
          symm:                0.00  0.00
  input:                       0.14  0.14

  End Time: Sat Apr  6 13:10:11 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2oblyp6311gssc1.qci0000644001335200001440000000116710250460740023404 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
blyp
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2oblyp6311gssc2v.in0000644001335200001440000000306510250460740023424 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "BLYP"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2oblyp6311gssc2v.out0000644001335200001440000002324110250460740023623 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:10:11 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 0 1 1 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2oblyp6311gssc2v
    restart_file  = clscf_h2oblyp6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222256213
  iter     1 energy =  -76.0598232007 delta = 9.87876e-02
  Total integration points = 11317
  Integrated electron density error = -0.000004429679
  iter     2 energy =  -76.4117723637 delta = 4.91237e-02
  Total integration points = 11317
  Integrated electron density error = -0.000011318547
  iter     3 energy =  -76.3969482938 delta = 1.49956e-02
  Total integration points = 11317
  Integrated electron density error = -0.000007306803
  iter     4 energy =  -76.4270853689 delta = 8.63390e-03
  Total integration points = 46071
  Integrated electron density error = 0.000000550584
  iter     5 energy =  -76.4273531602 delta = 7.48162e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000550276
  iter     6 energy =  -76.4273634547 delta = 1.47729e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000550116
  iter     7 energy =  -76.4273634664 delta = 6.65942e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000550122
  iter     8 energy =  -76.4273634673 delta = 1.59249e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000550125
  iter     9 energy =  -76.4273634673 delta = 1.18679e-07

  HOMO is     1  B2 =  -0.232305
  LUMO is     4  A1 =   0.008034

  total scf energy =  -76.4273634673

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000550344
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0239212248
       2   H  -0.0019721840  -0.0000000000   0.0119606124
       3   H   0.0019721841  -0.0000000000   0.0119606124

  Value of the MolecularEnergy:  -76.4273634673


  Gradient of the MolecularEnergy:
      1    0.0193014661
      2    0.0041816088

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 3.066037e-09 (1.000000e-08) (computed)
      gradient_accuracy = 3.066037e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.880830  3.739998  5.134467  0.006364
        2    H    0.440415  0.556728  0.002857
        3    H    0.440415  0.556728  0.002857

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: BLYP
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2oblyp6311gssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         19.42 24.72
  NAO:                         0.03  0.03
  calc:                       19.18 24.46
    compute gradient:         10.84 13.12
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.02
      overlap gradient:        0.01  0.01
      two electron gradient:  10.80 13.08
        grad:                 10.80 13.08
          integrate:          10.40 12.64
          two-body:            0.17  0.20
            contribution:      0.07  0.10
              start thread:    0.07  0.08
              stop thread:     0.00  0.02
            setup:             0.10  0.10
    vector:                    8.34 11.35
      density:                 0.01  0.00
      evals:                   0.01  0.01
      extrap:                  0.03  0.02
      fock:                    8.04 11.07
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:             7.76 10.79
        local data:            0.01  0.00
        setup:                 0.01  0.03
        start thread:          0.12  0.10
        stop thread:           0.00  0.02
        sum:                   0.00  0.00
        symm:                  0.04  0.04
  input:                       0.21  0.22
    vector:                    0.03  0.04
      density:                 0.00  0.00
      evals:                   0.01  0.00
      extrap:                  0.01  0.01
      fock:                    0.01  0.02
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.01
          start thread:        0.00  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.00  0.01
        sum:                   0.00  0.00
        symm:                  0.00  0.01

  End Time: Sat Apr  6 13:10:36 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2oblyp6311gssc2v.qci0000644001335200001440000000117010250460740023565 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
blyp
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2oblypsto3gc1.in0000644001335200001440000000306210250460740023162 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "BLYP"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2oblypsto3gc1.out0000644001335200001440000002214310250460740023364 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:10:36 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2oblypsto3gc1
    restart_file  = clscf_h2oblypsto3gc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309377
  iter     1 energy =  -75.2742148384 delta = 7.72168e-01
  Total integration points = 11317
  Integrated electron density error = 0.000020084710
  iter     2 energy =  -75.2747821837 delta = 2.09213e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020263046
  iter     3 energy =  -75.2748115657 delta = 7.27611e-03
  Total integration points = 11317
  Integrated electron density error = 0.000020190596
  iter     4 energy =  -75.2748602003 delta = 2.97359e-03
  Total integration points = 46071
  Integrated electron density error = 0.000001555325
  iter     5 energy =  -75.2748560609 delta = 3.93675e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555326
  iter     6 energy =  -75.2748560611 delta = 6.79989e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555320
  iter     7 energy =  -75.2748560611 delta = 3.80318e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001555320
  iter     8 energy =  -75.2748560611 delta = 2.82185e-08

  HOMO is     5   A =  -0.062307
  LUMO is     6   A =   0.298766

  total scf energy =  -75.2748560611

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001555486
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1311971194
       2   H  -0.0473013336   0.0000000000   0.0655985597
       3   H   0.0473013336   0.0000000000   0.0655985597

  Value of the MolecularEnergy:  -75.2748560611


  Gradient of the MolecularEnergy:
      1    0.1133748805
      2   -0.0334419361

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 8.888780e-11 (1.000000e-08) (computed)
      gradient_accuracy = 8.888780e-09 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990     0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.393368  3.753250  4.640118
        2    H    0.196684  0.803316
        3    H    0.196684  0.803316

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 5 ]

    Functional:
      Standard Density Functional: BLYP
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2oblypsto3gc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         3.34 3.99
  NAO:                        0.00 0.00
  calc:                       3.21 3.86
    compute gradient:         1.34 1.58
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  1.34 1.58
        grad:                 1.34 1.58
          integrate:          1.18 1.42
          two-body:           0.03 0.03
            contribution:     0.01 0.01
              start thread:   0.01 0.01
              stop thread:    0.00 0.00
            setup:            0.02 0.02
    vector:                   1.87 2.27
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   1.71 2.10
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            1.68 2.09
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.01 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.01 0.01
          accum:              0.00 0.00
          ao_gmat:            0.01 0.01
            start thread:     0.01 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.13 0.13

  End Time: Sat Apr  6 13:10:40 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2oblypsto3gc1.qci0000644001335200001440000000116510250460740023332 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
blyp
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2oblypsto3gc2v.in0000644001335200001440000000306310250460740023352 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "BLYP"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2oblypsto3gc2v.out0000644001335200001440000002225510250460740023557 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:10:40 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2oblypsto3gc2v
    restart_file  = clscf_h2oblypsto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309377
  iter     1 energy =  -75.2742148384 delta = 7.73012e-01
  Total integration points = 11317
  Integrated electron density error = 0.000020084710
  iter     2 energy =  -75.2747821837 delta = 2.10227e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020262939
  iter     3 energy =  -75.2748116974 delta = 7.27640e-03
  Total integration points = 11317
  Integrated electron density error = 0.000020190494
  iter     4 energy =  -75.2748602007 delta = 2.97565e-03
  Total integration points = 46071
  Integrated electron density error = 0.000001555325
  iter     5 energy =  -75.2748560609 delta = 3.72954e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555327
  iter     6 energy =  -75.2748560611 delta = 7.18825e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555320
  iter     7 energy =  -75.2748560611 delta = 3.78587e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001555320
  iter     8 energy =  -75.2748560611 delta = 2.73605e-08

  HOMO is     1  B2 =  -0.062307
  LUMO is     4  A1 =   0.298766

  total scf energy =  -75.2748560611

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001555486
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1311971194
       2   H  -0.0473013336   0.0000000000   0.0655985597
       3   H   0.0473013336   0.0000000000   0.0655985597

  Value of the MolecularEnergy:  -75.2748560611


  Gradient of the MolecularEnergy:
      1    0.1133748805
      2   -0.0334419361

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 8.379841e-11 (1.000000e-08) (computed)
      gradient_accuracy = 8.379841e-09 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.393368  3.753250  4.640118
        2    H    0.196684  0.803316
        3    H    0.196684  0.803316

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: BLYP
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2oblypsto3gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         3.43 4.08
  NAO:                        0.01 0.01
  calc:                       3.23 3.89
    compute gradient:         1.34 1.60
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  1.33 1.59
        grad:                 1.33 1.59
          integrate:          1.17 1.43
          two-body:           0.03 0.03
            contribution:     0.01 0.01
              start thread:   0.01 0.00
              stop thread:    0.00 0.00
            setup:            0.02 0.02
    vector:                   1.89 2.29
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   1.74 2.13
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            1.70 2.09
        local data:           0.00 0.00
        setup:                0.03 0.01
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.19 0.18
    vector:                   0.05 0.04
      density:                0.01 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sat Apr  6 13:10:44 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2oblypsto3gc2v.qci0000644001335200001440000000116610250460740023522 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
blyp
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2obp866311gssc1.in0000644001335200001440000000306410250460740023045 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "BP86"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2obp866311gssc1.out0000644001335200001440000002325510250460740023252 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:10:44 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2obp866311gssc1
    restart_file  = clscf_h2obp866311gssc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             7
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            30
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222255377
  iter     1 energy =  -76.0889844509 delta = 9.87360e-02
  Total integration points = 11317
  Integrated electron density error = -0.000005024053
  iter     2 energy =  -76.4326478691 delta = 4.77196e-02
  Total integration points = 11317
  Integrated electron density error = -0.000010857210
  iter     3 energy =  -76.4212998102 delta = 1.39672e-02
  Total integration points = 11317
  Integrated electron density error = -0.000007226014
  iter     4 energy =  -76.4462079801 delta = 7.81197e-03
  Total integration points = 46071
  Integrated electron density error = 0.000000540361
  iter     5 energy =  -76.4464673818 delta = 7.42808e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000540176
  iter     6 energy =  -76.4464772869 delta = 1.43576e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000539978
  iter     7 energy =  -76.4464773076 delta = 6.36280e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000539981
  iter     8 energy =  -76.4464773078 delta = 6.97059e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000539984
  iter     9 energy =  -76.4464773078 delta = 1.12902e-07

  HOMO is     5   A =  -0.241115
  LUMO is     6   A =   0.017683

  total scf energy =  -76.4464773078

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000540123
  Total Gradient:
       1   O  -0.0000000001   0.0000000000  -0.0226204281
       2   H  -0.0009809604  -0.0000000000   0.0113102140
       3   H   0.0009809605  -0.0000000000   0.0113102141

  Value of the MolecularEnergy:  -76.4464773078


  Gradient of the MolecularEnergy:
      1    0.0180698043
      2    0.0053201418

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 7.239502e-09 (1.000000e-08) (computed)
      gradient_accuracy = 7.239502e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990     0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.888617  3.740908  5.141282  0.006427
        2    H    0.444308  0.552679  0.003013
        3    H    0.444308  0.552679  0.003013

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 5 ]

    Functional:
      Standard Density Functional: BP86
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type P86CFunctional
        +1.0000000000000000
          Object of type PZ81LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2obp866311gssc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         20.09 25.63
  NAO:                         0.02  0.01
  calc:                       19.93 25.47
    compute gradient:         11.02 13.33
      nuc rep:                 0.00  0.00
      one electron gradient:   0.02  0.02
      overlap gradient:        0.01  0.01
      two electron gradient:  10.99 13.30
        grad:                 10.99 13.30
          integrate:          10.51 12.78
          two-body:            0.25  0.29
            contribution:      0.15  0.19
              start thread:    0.15  0.15
              stop thread:     0.00  0.04
            setup:             0.10  0.10
    vector:                    8.91 12.14
      density:                 0.01  0.00
      evals:                   0.01  0.02
      extrap:                  0.02  0.02
      fock:                    8.58 11.81
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:             8.41 11.60
        local data:            0.00  0.00
        setup:                 0.00  0.00
        start thread:          0.17  0.17
        stop thread:           0.00  0.02
        sum:                   0.00  0.00
        symm:                  0.00  0.00
      vector:                  0.02  0.02
        density:               0.00  0.00
        evals:                 0.00  0.00
        extrap:                0.01  0.00
        fock:                  0.00  0.01
          accum:               0.00  0.00
          ao_gmat:             0.00  0.01
            start thread:      0.00  0.00
            stop thread:       0.00  0.00
          init pmax:           0.00  0.00
          local data:          0.00  0.00
          setup:               0.00  0.00
          sum:                 0.00  0.00
          symm:                0.00  0.00
  input:                       0.14  0.14

  End Time: Sat Apr  6 13:11:10 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2obp866311gssc1.qci0000644001335200001440000000116710250460741023216 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
bp86
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2obp866311gssc2v.in0000644001335200001440000000306510250460741023236 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "BP86"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2obp866311gssc2v.out0000644001335200001440000002334710250460741023444 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:11:10 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 0 1 1 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2obp866311gssc2v
    restart_file  = clscf_h2obp866311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222256213
  iter     1 energy =  -76.0889844507 delta = 9.87876e-02
  Total integration points = 11317
  Integrated electron density error = -0.000005024053
  iter     2 energy =  -76.4326478725 delta = 4.77318e-02
  Total integration points = 11317
  Integrated electron density error = -0.000010857245
  iter     3 energy =  -76.4212992899 delta = 1.40020e-02
  Total integration points = 11317
  Integrated electron density error = -0.000007225823
  iter     4 energy =  -76.4462077923 delta = 7.82183e-03
  Total integration points = 46071
  Integrated electron density error = 0.000000540371
  iter     5 energy =  -76.4464673802 delta = 7.51503e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000540177
  iter     6 energy =  -76.4464772869 delta = 1.46476e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000539978
  iter     7 energy =  -76.4464773076 delta = 6.37884e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000539981
  iter     8 energy =  -76.4464773078 delta = 6.98407e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000539984
  iter     9 energy =  -76.4464773078 delta = 1.13346e-07

  HOMO is     1  B2 =  -0.241115
  LUMO is     4  A1 =   0.017683

  total scf energy =  -76.4464773078

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000540123
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0226204281
       2   H  -0.0009809604  -0.0000000000   0.0113102140
       3   H   0.0009809605  -0.0000000000   0.0113102141

  Value of the MolecularEnergy:  -76.4464773078


  Gradient of the MolecularEnergy:
      1    0.0180698042
      2    0.0053201418

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 7.247779e-09 (1.000000e-08) (computed)
      gradient_accuracy = 7.247779e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.888617  3.740908  5.141282  0.006427
        2    H    0.444308  0.552679  0.003013
        3    H    0.444308  0.552679  0.003013

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: BP86
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type P86CFunctional
        +1.0000000000000000
          Object of type PZ81LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2obp866311gssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         20.17 25.48
  NAO:                         0.03  0.03
  calc:                       19.93 25.23
    compute gradient:         10.95 13.20
      nuc rep:                 0.00  0.00
      one electron gradient:   0.02  0.02
      overlap gradient:        0.01  0.01
      two electron gradient:  10.92 13.16
        grad:                 10.92 13.16
          integrate:          10.51 12.72
          two-body:            0.19  0.20
            contribution:      0.08  0.10
              start thread:    0.08  0.08
              stop thread:     0.00  0.02
            setup:             0.11  0.10
    vector:                    8.97 12.03
      density:                 0.01  0.00
      evals:                   0.01  0.01
      extrap:                  0.01  0.02
      fock:                    8.68 11.75
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:             8.43 11.47
        local data:            0.00  0.00
        setup:                 0.04  0.03
        start thread:          0.10  0.10
        stop thread:           0.00  0.02
        sum:                   0.00  0.00
        symm:                  0.03  0.04
  input:                       0.21  0.22
    vector:                    0.04  0.04
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.01
      fock:                    0.03  0.02
        accum:                 0.00  0.00
        ao_gmat:               0.01  0.01
          start thread:        0.00  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.01  0.01
        sum:                   0.00  0.00
        symm:                  0.01  0.01

  End Time: Sat Apr  6 13:11:36 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2obp866311gssc2v.qci0000644001335200001440000000117010250460741023377 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
bp86
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2obp86sto3gc1.in0000644001335200001440000000306210250460741022774 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "BP86"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2obp86sto3gc1.out0000644001335200001440000002202710250460741023177 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:11:36 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2obp86sto3gc1
    restart_file  = clscf_h2obp86sto3gc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309377
  iter     1 energy =  -75.3072738707 delta = 7.72168e-01
  Total integration points = 11317
  Integrated electron density error = 0.000020134310
  iter     2 energy =  -75.3078962130 delta = 1.99830e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020266379
  iter     3 energy =  -75.3079074224 delta = 5.39867e-03
  Total integration points = 11317
  Integrated electron density error = 0.000020212067
  iter     4 energy =  -75.3079346016 delta = 2.22509e-03
  Total integration points = 46071
  Integrated electron density error = 0.000001555476
  iter     5 energy =  -75.3079369476 delta = 3.37492e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555477
  iter     6 energy =  -75.3079369477 delta = 4.61910e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555470
  iter     7 energy =  -75.3079369477 delta = 6.47764e-08

  HOMO is     5   A =  -0.067350
  LUMO is     6   A =   0.296418

  total scf energy =  -75.3079369477

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001555634
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1281582470
       2   H  -0.0442868486  -0.0000000000   0.0640791235
       3   H   0.0442868487   0.0000000000   0.0640791235

  Value of the MolecularEnergy:  -75.3079369477


  Gradient of the MolecularEnergy:
      1    0.1103535759
      2   -0.0297023154

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.464897e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.464897e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990     0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.398499  3.753951  4.644547
        2    H    0.199249  0.800751
        3    H    0.199249  0.800751

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 5 ]

    Functional:
      Standard Density Functional: BP86
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type P86CFunctional
        +1.0000000000000000
          Object of type PZ81LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2obp86sto3gc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         3.51 4.12
  NAO:                        0.00 0.00
  calc:                       3.37 3.98
    compute gradient:         1.45 1.71
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  1.44 1.70
        grad:                 1.44 1.70
          integrate:          1.29 1.54
          two-body:           0.02 0.03
            contribution:     0.00 0.01
              start thread:   0.00 0.01
              stop thread:    0.00 0.00
            setup:            0.02 0.02
    vector:                   1.92 2.27
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   1.74 2.10
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            1.74 2.09
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
      vector:                 0.02 0.02
        density:              0.01 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.00 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.01
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.13 0.13

  End Time: Sat Apr  6 13:11:40 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2obp86sto3gc1.qci0000644001335200001440000000116510250460741023144 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
bp86
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2obp86sto3gc2v.in0000644001335200001440000000306310250460741023164 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "BP86"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2obp86sto3gc2v.out0000644001335200001440000002214110250460741023363 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:11:40 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2obp86sto3gc2v
    restart_file  = clscf_h2obp86sto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309377
  iter     1 energy =  -75.3072738708 delta = 7.73012e-01
  Total integration points = 11317
  Integrated electron density error = 0.000020134310
  iter     2 energy =  -75.3078962130 delta = 2.01308e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020266380
  iter     3 energy =  -75.3079074223 delta = 5.40103e-03
  Total integration points = 11317
  Integrated electron density error = 0.000020211990
  iter     4 energy =  -75.3079346018 delta = 2.23018e-03
  Total integration points = 46071
  Integrated electron density error = 0.000001555476
  iter     5 energy =  -75.3079369476 delta = 3.24138e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555476
  iter     6 energy =  -75.3079369477 delta = 5.02998e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555470
  iter     7 energy =  -75.3079369477 delta = 6.75018e-08

  HOMO is     1  B2 =  -0.067350
  LUMO is     4  A1 =   0.296418

  total scf energy =  -75.3079369477

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001555634
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1281582470
       2   H  -0.0442868486   0.0000000000   0.0640791235
       3   H   0.0442868487   0.0000000000   0.0640791235

  Value of the MolecularEnergy:  -75.3079369477


  Gradient of the MolecularEnergy:
      1    0.1103535759
      2   -0.0297023154

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.689078e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.689078e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.398499  3.753951  4.644547
        2    H    0.199249  0.800751
        3    H    0.199249  0.800751

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: BP86
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type P86CFunctional
        +1.0000000000000000
          Object of type PZ81LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2obp86sto3gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         3.54 4.20
  NAO:                        0.00 0.01
  calc:                       3.36 4.01
    compute gradient:         1.45 1.72
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  1.44 1.71
        grad:                 1.44 1.71
          integrate:          1.29 1.55
          two-body:           0.02 0.03
            contribution:     0.00 0.01
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.02 0.02
    vector:                   1.91 2.29
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.01
      fock:                   1.74 2.14
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            1.73 2.10
        local data:           0.00 0.00
        setup:                0.00 0.01
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.17 0.18
    vector:                   0.03 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01

  End Time: Sat Apr  6 13:11:44 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2obp86sto3gc2v.qci0000644001335200001440000000116610250460741023334 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
bp86
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2obpw916311gssc1.in0000644001335200001440000000306510250460741023232 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "BPW91"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2obpw916311gssc1.out0000644001335200001440000002337610250460741023442 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:11:44 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2obpw916311gssc1
    restart_file  = clscf_h2obpw916311gssc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             7
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            30
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222255377
  iter     1 energy =  -76.0837989666 delta = 9.87360e-02
  Total integration points = 11317
  Integrated electron density error = -0.000005376763
  iter     2 energy =  -76.4252949168 delta = 4.72583e-02
  Total integration points = 11317
  Integrated electron density error = -0.000010814277
  iter     3 energy =  -76.4160852391 delta = 1.31188e-02
  Total integration points = 11317
  Integrated electron density error = -0.000007406414
  iter     4 energy =  -76.4377081745 delta = 7.38334e-03
  Total integration points = 46071
  Integrated electron density error = 0.000000540011
  iter     5 energy =  -76.4379867806 delta = 7.73787e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000539739
  iter     6 energy =  -76.4379969591 delta = 1.42805e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000539529
  iter     7 energy =  -76.4379969669 delta = 3.82822e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000539532
  iter     8 energy =  -76.4379969670 delta = 7.95927e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000539533
  iter     9 energy =  -76.4379969670 delta = 1.12123e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000539533
  iter    10 energy =  -76.4379969670 delta = 2.05836e-08

  HOMO is     5   A =  -0.237736
  LUMO is     6   A =   0.021275

  total scf energy =  -76.4379969670

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000539673
  Total Gradient:
       1   O  -0.0000000010   0.0000000003  -0.0205630072
       2   H   0.0006469416  -0.0000000006   0.0102815040
       3   H  -0.0006469406   0.0000000003   0.0102815032

  Value of the MolecularEnergy:  -76.4379969670


  Gradient of the MolecularEnergy:
      1    0.0161093478
      2    0.0072138145

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.101797e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.101797e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990     0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.886875  3.740708  5.139757  0.006410
        2    H    0.443437  0.553506  0.003057
        3    H    0.443437  0.553506  0.003057

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 5 ]

    Functional:
      Standard Density Functional: BPW91
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type PW91CFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2obpw916311gssc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         24.29 30.74
  NAO:                         0.01  0.01
  calc:                       24.14 30.59
    compute gradient:         11.39 13.75
      nuc rep:                 0.00  0.00
      one electron gradient:   0.02  0.02
      overlap gradient:        0.01  0.01
      two electron gradient:  11.36 13.72
        grad:                 11.36 13.72
          integrate:          10.88 13.20
          two-body:            0.25  0.29
            contribution:      0.15  0.19
              start thread:    0.15  0.15
              stop thread:     0.00  0.04
            setup:             0.10  0.10
    vector:                   12.74 16.84
      density:                 0.00  0.00
      evals:                   0.03  0.02
      extrap:                  0.02  0.02
      fock:                   12.39 16.50
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:            12.19 16.28
        local data:            0.00  0.00
        setup:                 0.00  0.00
        start thread:          0.19  0.18
        stop thread:           0.00  0.03
        sum:                   0.00  0.00
        symm:                  0.00  0.00
      vector:                  0.03  0.02
        density:               0.00  0.00
        evals:                 0.00  0.00
        extrap:                0.01  0.00
        fock:                  0.01  0.01
          accum:               0.00  0.00
          ao_gmat:             0.01  0.01
            start thread:      0.01  0.00
            stop thread:       0.00  0.00
          init pmax:           0.00  0.00
          local data:          0.00  0.00
          setup:               0.00  0.00
          sum:                 0.00  0.00
          symm:                0.00  0.00
  input:                       0.14  0.14

  End Time: Sat Apr  6 13:12:15 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2obpw916311gssc1.qci0000644001335200001440000000117010250460741023373 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
bpw91
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2obpw916311gssc2v.in0000644001335200001440000000306610250460741023422 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "BPW91"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2obpw916311gssc2v.out0000644001335200001440000002347010250460741023624 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:12:15 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 0 1 1 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2obpw916311gssc2v
    restart_file  = clscf_h2obpw916311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222256213
  iter     1 energy =  -76.0837989664 delta = 9.87876e-02
  Total integration points = 11317
  Integrated electron density error = -0.000005376763
  iter     2 energy =  -76.4252949198 delta = 4.72710e-02
  Total integration points = 11317
  Integrated electron density error = -0.000010814312
  iter     3 energy =  -76.4160847467 delta = 1.31533e-02
  Total integration points = 11317
  Integrated electron density error = -0.000007406288
  iter     4 energy =  -76.4377080373 delta = 7.39291e-03
  Total integration points = 46071
  Integrated electron density error = 0.000000540012
  iter     5 energy =  -76.4379867761 delta = 7.81698e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000539744
  iter     6 energy =  -76.4379969591 delta = 1.45524e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000539529
  iter     7 energy =  -76.4379969669 delta = 3.85527e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000539532
  iter     8 energy =  -76.4379969670 delta = 7.96821e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000539533
  iter     9 energy =  -76.4379969670 delta = 1.12762e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000539533
  iter    10 energy =  -76.4379969670 delta = 2.09688e-08

  HOMO is     1  B2 =  -0.237736
  LUMO is     4  A1 =   0.021275

  total scf energy =  -76.4379969670

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000539673
  Total Gradient:
       1   O  -0.0000000010   0.0000000003  -0.0205630072
       2   H   0.0006469416  -0.0000000006   0.0102815040
       3   H  -0.0006469406   0.0000000003   0.0102815032

  Value of the MolecularEnergy:  -76.4379969670


  Gradient of the MolecularEnergy:
      1    0.0161093478
      2    0.0072138145

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.353614e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.353614e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.886875  3.740708  5.139757  0.006410
        2    H    0.443437  0.553506  0.003057
        3    H    0.443437  0.553506  0.003057

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: BPW91
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type PW91CFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2obpw916311gssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         24.37 30.85
  NAO:                         0.03  0.03
  calc:                       24.12 30.59
    compute gradient:         11.31 13.67
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.02
      overlap gradient:        0.01  0.01
      two electron gradient:  11.27 13.64
        grad:                 11.27 13.64
          integrate:          10.86 13.20
          two-body:            0.18  0.20
            contribution:      0.08  0.10
              start thread:    0.08  0.08
              stop thread:     0.00  0.02
            setup:             0.10  0.10
    vector:                   12.81 16.92
      density:                 0.02  0.00
      evals:                   0.01  0.01
      extrap:                  0.02  0.02
      fock:                   12.50 16.63
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:            12.24 16.33
        local data:            0.00  0.00
        setup:                 0.03  0.04
        start thread:          0.12  0.11
        stop thread:           0.00  0.02
        sum:                   0.00  0.00
        symm:                  0.01  0.05
  input:                       0.21  0.22
    vector:                    0.03  0.04
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.01
      fock:                    0.02  0.02
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.01
          start thread:        0.00  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.00  0.01
        sum:                   0.00  0.00
        symm:                  0.02  0.01

  End Time: Sat Apr  6 13:12:46 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2obpw916311gssc2v.qci0000644001335200001440000000117110250460741023563 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
bpw91
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2obpw91sto3gc1.in0000644001335200001440000000306310250460741023160 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "BPW91"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2obpw91sto3gc1.out0000644001335200001440000002172710250460741023370 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:12:46 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2obpw91sto3gc1
    restart_file  = clscf_h2obpw91sto3gc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309377
  iter     1 energy =  -75.3011126424 delta = 7.72168e-01
  Total integration points = 11317
  Integrated electron density error = 0.000020162591
  iter     2 energy =  -75.3017162529 delta = 1.91382e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020271656
  iter     3 energy =  -75.3017228706 delta = 4.46369e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000620202
  iter     4 energy =  -75.3017331984 delta = 1.83556e-03
  Total integration points = 46071
  Integrated electron density error = 0.000001555403
  iter     5 energy =  -75.3017358629 delta = 3.27560e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555397
  iter     6 energy =  -75.3017358629 delta = 2.00339e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555396
  iter     7 energy =  -75.3017358629 delta = 5.17584e-08

  HOMO is     5   A =  -0.066628
  LUMO is     6   A =   0.297657

  total scf energy =  -75.3017358629

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001555561
  Total Gradient:
       1   O  -0.0000000017  -0.0000000032  -0.1267337578
       2   H  -0.0434951194   0.0000000002   0.0633668777
       3   H   0.0434951211   0.0000000030   0.0633668801

  Value of the MolecularEnergy:  -75.3017358629


  Gradient of the MolecularEnergy:
      1    0.1090653016
      2   -0.0289094218

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 3.474120e-09 (1.000000e-08) (computed)
      gradient_accuracy = 3.474120e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990     0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.400989  3.753915  4.647074
        2    H    0.200495  0.799505
        3    H    0.200495  0.799505

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 5 ]

    Functional:
      Standard Density Functional: BPW91
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type PW91CFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2obpw91sto3gc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         5.38 6.33
  NAO:                        0.01 0.00
  calc:                       5.24 6.19
    compute gradient:         1.80 2.13
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  1.79 2.12
        grad:                 1.79 2.12
          integrate:          1.64 1.97
          two-body:           0.02 0.03
            contribution:     0.00 0.01
              start thread:   0.00 0.01
              stop thread:    0.00 0.00
            setup:            0.02 0.02
    vector:                   3.44 4.06
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   3.28 3.89
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            3.27 3.88
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.01 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
      vector:                 0.02 0.02
        density:              0.01 0.00
        evals:                0.00 0.00
        extrap:               0.01 0.00
        fock:                 0.00 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.01
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.13 0.13

  End Time: Sat Apr  6 13:12:52 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2obpw91sto3gc1.qci0000644001335200001440000000116610250460741023330 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
bpw91
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2obpw91sto3gc2v.in0000644001335200001440000000306410250460741023350 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "BPW91"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2obpw91sto3gc2v.out0000644001335200001440000002204110250460741023545 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:12:52 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2obpw91sto3gc2v
    restart_file  = clscf_h2obpw91sto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309377
  iter     1 energy =  -75.3011126424 delta = 7.73012e-01
  Total integration points = 11317
  Integrated electron density error = 0.000020162926
  iter     2 energy =  -75.3017162530 delta = 1.92915e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020271711
  iter     3 energy =  -75.3017228622 delta = 4.46611e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000620200
  iter     4 energy =  -75.3017331984 delta = 1.84094e-03
  Total integration points = 46071
  Integrated electron density error = 0.000001555403
  iter     5 energy =  -75.3017358629 delta = 3.18731e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555396
  iter     6 energy =  -75.3017358629 delta = 2.42577e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555397
  iter     7 energy =  -75.3017358629 delta = 5.22480e-08

  HOMO is     1  B2 =  -0.066628
  LUMO is     4  A1 =   0.297657

  total scf energy =  -75.3017358629

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001555561
  Total Gradient:
       1   O  -0.0000000007  -0.0000000032  -0.1267337578
       2   H  -0.0434951200   0.0000000002   0.0633668782
       3   H   0.0434951206   0.0000000030   0.0633668797

  Value of the MolecularEnergy:  -75.3017358629


  Gradient of the MolecularEnergy:
      1    0.1090653016
      2   -0.0289094218

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 2.644700e-09 (1.000000e-08) (computed)
      gradient_accuracy = 2.644700e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.400989  3.753915  4.647074
        2    H    0.200495  0.799505
        3    H    0.200495  0.799505

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: BPW91
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type PW91CFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2obpw91sto3gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         5.46 6.41
  NAO:                        0.01 0.01
  calc:                       5.27 6.22
    compute gradient:         1.80 2.14
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  1.79 2.13
        grad:                 1.79 2.13
          integrate:          1.64 1.97
          two-body:           0.02 0.03
            contribution:     0.00 0.01
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.02 0.02
    vector:                   3.47 4.08
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.01
      fock:                   3.30 3.92
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            3.27 3.88
        local data:           0.00 0.00
        setup:                0.02 0.01
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.18 0.18
    vector:                   0.05 0.04
      density:                0.01 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.01
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sat Apr  6 13:12:58 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2obpw91sto3gc2v.qci0000644001335200001440000000116710250460741023520 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
bpw91
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohf6311gssc1.in0000644001335200001440000000300410250460741022656 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohf6311gssc1.out0000644001335200001440000002054610250460741023071 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:12:58 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2ohf6311gssc1
    restart_file  = clscf_h2ohf6311gssc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             7
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            30
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  nuclear repulsion energy =    9.1571164588

                127194 integrals
  iter     1 energy =  -75.7283928106 delta = 9.87360e-02
                127292 integrals
  iter     2 energy =  -76.0314750633 delta = 3.60005e-02
                127291 integrals
  iter     3 energy =  -76.0437203673 delta = 6.49018e-03
                127292 integrals
  iter     4 energy =  -76.0452918417 delta = 2.49056e-03
                127291 integrals
  iter     5 energy =  -76.0456219144 delta = 9.38963e-04
                127291 integrals
  iter     6 energy =  -76.0456765911 delta = 5.91379e-04
                127292 integrals
  iter     7 energy =  -76.0456769437 delta = 3.76481e-05
                127292 integrals
  iter     8 energy =  -76.0456769851 delta = 1.26111e-05
                127291 integrals
  iter     9 energy =  -76.0456769889 delta = 3.98043e-06
                127292 integrals
  iter    10 energy =  -76.0456769891 delta = 9.59448e-07
                127291 integrals
  iter    11 energy =  -76.0456769891 delta = 1.56483e-07
                127292 integrals
  iter    12 energy =  -76.0456769891 delta = 3.11107e-08

  HOMO is     5   A =  -0.497601
  LUMO is     6   A =   0.150997

  total scf energy =  -76.0456769891

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0142374633
       2   H   0.0231236022  -0.0000000000  -0.0071187317
       3   H  -0.0231236022  -0.0000000000  -0.0071187317

  Value of the MolecularEnergy:  -76.0456769891


  Gradient of the MolecularEnergy:
      1   -0.0160090370
      2    0.0314279296

  Function Parameters:
    value_accuracy    = 9.361855e-09 (1.000000e-08) (computed)
    gradient_accuracy = 9.361855e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c1
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3693729440]
         2     H [    0.7839758990     0.0000000000    -0.1846864720]
         3     H [   -0.7839758990     0.0000000000    -0.1846864720]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.96000    1    2         O-H
      STRE       s2     0.96000    1    3         O-H
    Bends:
      BEND       b1   109.50000    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 30
    nshell = 13
    nprim  = 24
    name = "6-311G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    O   -0.905149  3.736351  5.161302  0.007496
      2    H    0.452574  0.544600  0.002825
      3    H    0.452574  0.544600  0.002825

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 5 ]

  The following keywords in "clscf_h2ohf6311gssc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.77 0.82
  NAO:                        0.01 0.01
  calc:                       0.61 0.67
    compute gradient:         0.28 0.32
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.02
      overlap gradient:       0.00 0.01
      two electron gradient:  0.25 0.29
        contribution:         0.15 0.19
          start thread:       0.15 0.15
          stop thread:        0.00 0.04
        setup:                0.10 0.10
    vector:                   0.33 0.35
      density:                0.00 0.00
      evals:                  0.02 0.02
      extrap:                 0.02 0.02
      fock:                   0.22 0.24
        accum:                0.00 0.00
        ao_gmat:              0.22 0.23
          start thread:       0.22 0.20
          stop thread:        0.00 0.02
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.01 0.00
        fock:                 0.00 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.01
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.14 0.14

  End Time: Sat Apr  6 13:12:59 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohf6311gssc1.qci0000644001335200001440000000116510250460741023032 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hf
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohf6311gssc2v.in0000644001335200001440000000300510250460741023046 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohf6311gssc2v.out0000644001335200001440000002064010250460741023253 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:12:59 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 0 1 1 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2ohf6311gssc2v
    restart_file  = clscf_h2ohf6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1571164588

                 76100 integrals
  iter     1 energy =  -75.7283928106 delta = 9.87876e-02
                 76172 integrals
  iter     2 energy =  -76.0314750633 delta = 3.60088e-02
                 76171 integrals
  iter     3 energy =  -76.0437203774 delta = 6.51247e-03
                 76172 integrals
  iter     4 energy =  -76.0452919297 delta = 2.49144e-03
                 76171 integrals
  iter     5 energy =  -76.0456219495 delta = 9.39494e-04
                 76171 integrals
  iter     6 energy =  -76.0456765838 delta = 5.90423e-04
                 76172 integrals
  iter     7 energy =  -76.0456769438 delta = 3.85388e-05
                 76172 integrals
  iter     8 energy =  -76.0456769852 delta = 1.27747e-05
                 76171 integrals
  iter     9 energy =  -76.0456769889 delta = 4.03046e-06
                 76172 integrals
  iter    10 energy =  -76.0456769891 delta = 9.71542e-07
                 76171 integrals
  iter    11 energy =  -76.0456769891 delta = 1.56234e-07
                 76172 integrals
  iter    12 energy =  -76.0456769891 delta = 3.13551e-08

  HOMO is     1  B2 =  -0.497601
  LUMO is     4  A1 =   0.150997

  total scf energy =  -76.0456769891

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0142374632
       2   H   0.0231236022  -0.0000000000  -0.0071187316
       3   H  -0.0231236022  -0.0000000000  -0.0071187316

  Value of the MolecularEnergy:  -76.0456769891


  Gradient of the MolecularEnergy:
      1   -0.0160090369
      2    0.0314279297

  Function Parameters:
    value_accuracy    = 9.362221e-09 (1.000000e-08) (computed)
    gradient_accuracy = 9.362221e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3693729440]
         2     H [    0.7839758990     0.0000000000    -0.1846864720]
         3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.96000    1    2         O-H
      STRE       s2     0.96000    1    3         O-H
    Bends:
      BEND       b1   109.50000    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 30
    nshell = 13
    nprim  = 24
    name = "6-311G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    O   -0.905149  3.736351  5.161302  0.007496
      2    H    0.452574  0.544600  0.002825
      3    H    0.452574  0.544600  0.002825

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "clscf_h2ohf6311gssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.74 0.81
  NAO:                        0.03 0.03
  calc:                       0.51 0.55
    compute gradient:         0.22 0.24
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  0.19 0.21
        contribution:         0.08 0.10
          start thread:       0.08 0.08
          stop thread:        0.00 0.02
        setup:                0.11 0.10
    vector:                   0.29 0.31
      density:                0.01 0.00
      evals:                  0.01 0.01
      extrap:                 0.02 0.02
      fock:                   0.23 0.25
        accum:                0.00 0.00
        ao_gmat:              0.13 0.14
          start thread:       0.12 0.13
          stop thread:        0.00 0.02
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.05 0.05
        sum:                  0.00 0.00
        symm:                 0.05 0.06
  input:                      0.20 0.22
    vector:                   0.03 0.05
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.02 0.03
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sat Apr  6 13:13:00 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohf6311gssc2v.qci0000644001335200001440000000116610250460741023222 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hf
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfb6311gssc1.in0000644001335200001440000000306310250460741023025 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFB"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfb6311gssc1.out0000644001335200001440000002303710250460741023231 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:13:00 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2ohfb6311gssc1
    restart_file  = clscf_h2ohfb6311gssc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             7
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            30
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222255377
  iter     1 energy =  -75.7200143657 delta = 9.87360e-02
  Total integration points = 11317
  Integrated electron density error = -0.000003900632
  iter     2 energy =  -76.0660417065 delta = 4.97248e-02
  Total integration points = 11317
  Integrated electron density error = -0.000011851592
  iter     3 energy =  -76.0412425138 delta = 1.80091e-02
  Total integration points = 11317
  Integrated electron density error = -0.000007191619
  iter     4 energy =  -76.0866170606 delta = 1.00483e-02
  Total integration points = 46071
  Integrated electron density error = 0.000000547117
  iter     5 energy =  -76.0867695111 delta = 6.11678e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000547002
  iter     6 energy =  -76.0867787718 delta = 1.44716e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000546859
  iter     7 energy =  -76.0867788029 delta = 8.19667e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000546865
  iter     8 energy =  -76.0867788030 delta = 6.58433e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000546864
  iter     9 energy =  -76.0867788030 delta = 1.25621e-07

  HOMO is     5   A =  -0.199952
  LUMO is     6   A =   0.034664

  total scf energy =  -76.0867788030

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000547110
  Total Gradient:
       1   O  -0.0000000001   0.0000000000  -0.0350394270
       2   H  -0.0093775661  -0.0000000000   0.0175197135
       3   H   0.0093775662  -0.0000000000   0.0175197135

  Value of the MolecularEnergy:  -76.0867788030


  Gradient of the MolecularEnergy:
      1    0.0296090144
      2   -0.0039012279

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 9.253363e-09 (1.000000e-08) (computed)
      gradient_accuracy = 9.253363e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990     0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.866941  3.738858  5.121890  0.006192
        2    H    0.433470  0.563735  0.002795
        3    H    0.433470  0.563735  0.002795

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 5 ]

    Functional:
      Standard Density Functional: HFB
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2ohfb6311gssc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         18.58 23.90
  NAO:                         0.01  0.01
  calc:                       18.43 23.74
    compute gradient:         10.74 13.09
      nuc rep:                 0.00  0.00
      one electron gradient:   0.02  0.02
      overlap gradient:        0.01  0.01
      two electron gradient:  10.71 13.06
        grad:                 10.71 13.06
          integrate:          10.24 12.54
          two-body:            0.24  0.29
            contribution:      0.14  0.19
              start thread:    0.14  0.15
              stop thread:     0.00  0.04
            setup:             0.10  0.10
    vector:                    7.69 10.66
      density:                 0.00  0.00
      evals:                   0.02  0.02
      extrap:                  0.01  0.02
      fock:                    7.36 10.32
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:             7.19 10.11
        local data:            0.00  0.00
        setup:                 0.00  0.00
        start thread:          0.17  0.17
        stop thread:           0.00  0.02
        sum:                   0.00  0.00
        symm:                  0.00  0.00
      vector:                  0.02  0.02
        density:               0.00  0.00
        evals:                 0.00  0.00
        extrap:                0.00  0.00
        fock:                  0.01  0.01
          accum:               0.00  0.00
          ao_gmat:             0.01  0.01
            start thread:      0.01  0.00
            stop thread:       0.00  0.00
          init pmax:           0.00  0.00
          local data:          0.00  0.00
          setup:               0.00  0.00
          sum:                 0.00  0.00
          symm:                0.00  0.00
  input:                       0.14  0.14

  End Time: Sat Apr  6 13:13:24 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfb6311gssc1.qci0000644001335200001440000000116610250460741023175 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hfb
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfb6311gssc2v.in0000644001335200001440000000306410250460741023215 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFB"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfb6311gssc2v.out0000644001335200001440000002313110250460741023413 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:13:24 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 0 1 1 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2ohfb6311gssc2v
    restart_file  = clscf_h2ohfb6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222256213
  iter     1 energy =  -75.7200143656 delta = 9.87876e-02
  Total integration points = 11317
  Integrated electron density error = -0.000003900632
  iter     2 energy =  -76.0660417102 delta = 4.97447e-02
  Total integration points = 11317
  Integrated electron density error = -0.000011851649
  iter     3 energy =  -76.0412413986 delta = 1.80432e-02
  Total integration points = 11317
  Integrated electron density error = -0.000007191348
  iter     4 energy =  -76.0866169516 delta = 1.00591e-02
  Total integration points = 46071
  Integrated electron density error = 0.000000547112
  iter     5 energy =  -76.0867695091 delta = 6.23334e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000546994
  iter     6 energy =  -76.0867787718 delta = 1.47728e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000546859
  iter     7 energy =  -76.0867788029 delta = 8.21315e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000546865
  iter     8 energy =  -76.0867788030 delta = 6.61396e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000546864
  iter     9 energy =  -76.0867788030 delta = 1.26090e-07

  HOMO is     1  B2 =  -0.199952
  LUMO is     4  A1 =   0.034664

  total scf energy =  -76.0867788030

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000547110
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0350394270
       2   H  -0.0093775661  -0.0000000000   0.0175197135
       3   H   0.0093775661  -0.0000000000   0.0175197135

  Value of the MolecularEnergy:  -76.0867788030


  Gradient of the MolecularEnergy:
      1    0.0296090144
      2   -0.0039012279

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 9.266232e-09 (1.000000e-08) (computed)
      gradient_accuracy = 9.266232e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.866941  3.738858  5.121890  0.006192
        2    H    0.433470  0.563735  0.002795
        3    H    0.433470  0.563735  0.002795

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: HFB
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2ohfb6311gssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         18.62 23.95
  NAO:                         0.03  0.03
  calc:                       18.37 23.70
    compute gradient:         10.67 13.01
      nuc rep:                 0.00  0.00
      one electron gradient:   0.02  0.02
      overlap gradient:        0.02  0.01
      two electron gradient:  10.63 12.97
        grad:                 10.63 12.97
          integrate:          10.20 12.53
          two-body:            0.20  0.21
            contribution:      0.09  0.10
              start thread:    0.08  0.08
              stop thread:     0.00  0.02
            setup:             0.11  0.11
    vector:                    7.70 10.69
      density:                 0.00  0.00
      evals:                   0.00  0.01
      extrap:                  0.02  0.01
      fock:                    7.43 10.41
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:             7.15 10.13
        local data:            0.01  0.00
        setup:                 0.02  0.03
        start thread:          0.12  0.11
        stop thread:           0.00  0.02
        sum:                   0.00  0.00
        symm:                  0.03  0.04
  input:                       0.22  0.22
    vector:                    0.04  0.04
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.01  0.01
      fock:                    0.02  0.02
        accum:                 0.00  0.00
        ao_gmat:               0.01  0.01
          start thread:        0.01  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.01  0.00
        setup:                 0.00  0.01
        sum:                   0.00  0.00
        symm:                  0.00  0.01

  End Time: Sat Apr  6 13:13:48 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfb6311gssc2v.qci0000644001335200001440000000116710250460741023365 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hfb
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfbsto3gc1.in0000644001335200001440000000306110250460741022753 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFB"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfbsto3gc1.out0000644001335200001440000002161110250460741023155 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:13:48 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2ohfbsto3gc1
    restart_file  = clscf_h2ohfbsto3gc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309377
  iter     1 energy =  -74.9348358109 delta = 7.72168e-01
  Total integration points = 11317
  Integrated electron density error = 0.000019829146
  iter     2 energy =  -74.9353619365 delta = 2.96043e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020161758
  iter     3 energy =  -74.9357294214 delta = 1.36082e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020068781
  iter     4 energy =  -74.9358138046 delta = 3.84244e-03
  Total integration points = 46071
  Integrated electron density error = 0.000001555532
  iter     5 energy =  -74.9358143506 delta = 4.85310e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555533
  iter     6 energy =  -74.9358143507 delta = 5.08650e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555531
  iter     7 energy =  -74.9358143507 delta = 2.70966e-08

  HOMO is     5   A =  -0.026641
  LUMO is     6   A =   0.331428

  total scf energy =  -74.9358143507

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001555696
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.1448282901
       2   H  -0.0554767582  -0.0000000000   0.0724141451
       3   H   0.0554767582  -0.0000000000   0.0724141451

  Value of the MolecularEnergy:  -74.9358143507


  Gradient of the MolecularEnergy:
      1    0.1258260200
      2   -0.0419552179

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 1.749499e-09 (1.000000e-08) (computed)
      gradient_accuracy = 1.749499e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990     0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.370249  3.752557  4.617692
        2    H    0.185125  0.814875
        3    H    0.185125  0.814875

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 5 ]

    Functional:
      Standard Density Functional: HFB
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2ohfbsto3gc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         2.52 3.01
  NAO:                        0.01 0.00
  calc:                       2.38 2.88
    compute gradient:         1.23 1.48
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  1.23 1.47
        grad:                 1.23 1.47
          integrate:          1.07 1.31
          two-body:           0.03 0.03
            contribution:     0.01 0.01
              start thread:   0.01 0.01
              stop thread:    0.00 0.00
            setup:            0.02 0.02
    vector:                   1.15 1.40
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.98 1.23
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            0.98 1.22
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
      vector:                 0.03 0.02
        density:              0.00 0.00
        evals:                0.01 0.00
        extrap:               0.00 0.00
        fock:                 0.01 0.01
          accum:              0.00 0.00
          ao_gmat:            0.01 0.01
            start thread:     0.01 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.13 0.13

  End Time: Sat Apr  6 13:13:51 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfbsto3gc1.qci0000644001335200001440000000116410250460741023123 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hfb
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfbsto3gc2v.in0000644001335200001440000000306210250460741023143 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFB"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfbsto3gc2v.out0000644001335200001440000002172310250460741023350 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:13:51 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2ohfbsto3gc2v
    restart_file  = clscf_h2ohfbsto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309377
  iter     1 energy =  -74.9348358110 delta = 7.73012e-01
  Total integration points = 11317
  Integrated electron density error = 0.000019829146
  iter     2 energy =  -74.9353619365 delta = 2.96482e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020161011
  iter     3 energy =  -74.9357306768 delta = 1.35845e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020068691
  iter     4 energy =  -74.9358138053 delta = 3.81805e-03
  Total integration points = 46071
  Integrated electron density error = 0.000001555537
  iter     5 energy =  -74.9358143506 delta = 4.62448e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555538
  iter     6 energy =  -74.9358143507 delta = 5.58690e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555531
  iter     7 energy =  -74.9358143507 delta = 2.74862e-08

  HOMO is     1  B2 =  -0.026641
  LUMO is     4  A1 =   0.331428

  total scf energy =  -74.9358143507

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001555696
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1448282901
       2   H  -0.0554767582   0.0000000000   0.0724141451
       3   H   0.0554767582   0.0000000000   0.0724141451

  Value of the MolecularEnergy:  -74.9358143507


  Gradient of the MolecularEnergy:
      1    0.1258260200
      2   -0.0419552179

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 1.937366e-09 (1.000000e-08) (computed)
      gradient_accuracy = 1.937366e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.370249  3.752557  4.617692
        2    H    0.185125  0.814875
        3    H    0.185125  0.814875

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: HFB
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2ohfbsto3gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         2.60 3.09
  NAO:                        0.00 0.01
  calc:                       2.42 2.90
    compute gradient:         1.24 1.48
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  1.23 1.47
        grad:                 1.23 1.47
          integrate:          1.07 1.32
          two-body:           0.03 0.03
            contribution:     0.01 0.01
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.02 0.02
    vector:                   1.17 1.41
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   1.04 1.26
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            0.97 1.22
        local data:           0.00 0.00
        setup:                0.03 0.01
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.17 0.18
    vector:                   0.03 0.04
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.01
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sat Apr  6 13:13:54 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfbsto3gc2v.qci0000644001335200001440000000116510250460741023313 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hfb
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfg966311gssc1.in0000644001335200001440000000306510250460741023213 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFG96"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfg966311gssc1.out0000644001335200001440000002273410250460741023420 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:13:54 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2ohfg966311gssc1
    restart_file  = clscf_h2ohfg966311gssc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             7
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            30
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222255377
  iter     1 energy =  -75.7250979943 delta = 9.87360e-02
  Total integration points = 11317
  Integrated electron density error = -0.000004599445
  iter     2 energy =  -76.0719902499 delta = 4.86689e-02
  Total integration points = 11317
  Integrated electron density error = -0.000011371404
  iter     3 energy =  -76.0532083166 delta = 1.63862e-02
  Total integration points = 11317
  Integrated electron density error = -0.000007196146
  iter     4 energy =  -76.0893625235 delta = 8.98620e-03
  Total integration points = 46071
  Integrated electron density error = 0.000000546893
  iter     5 energy =  -76.0895320062 delta = 6.46029e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000546828
  iter     6 energy =  -76.0895414413 delta = 1.43771e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000546685
  iter     7 energy =  -76.0895414963 delta = 1.07730e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000546687
  iter     8 energy =  -76.0895414964 delta = 2.10452e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000546687
  iter     9 energy =  -76.0895414964 delta = 1.50158e-08

  HOMO is     5   A =  -0.201021
  LUMO is     6   A =   0.055704

  total scf energy =  -76.0895414964

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000546904
  Total Gradient:
       1   O  -0.0000000011   0.0000000007  -0.0329331499
       2   H  -0.0082140426  -0.0000000004   0.0164665742
       3   H   0.0082140437  -0.0000000003   0.0164665756

  Value of the MolecularEnergy:  -76.0895414964


  Gradient of the MolecularEnergy:
      1    0.0277056182
      2   -0.0027398757

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.446304e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.446304e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990     0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.871398  3.739101  5.126112  0.006186
        2    H    0.435699  0.561465  0.002836
        3    H    0.435699  0.561465  0.002836

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 5 ]

    Functional:
      Standard Density Functional: HFG96
      Sum of Functionals:
        +1.0000000000000000
          Object of type G96XFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2ohfg966311gssc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         18.77 23.99
  NAO:                         0.02  0.01
  calc:                       18.61 23.83
    compute gradient:         10.82 13.08
      nuc rep:                 0.00  0.00
      one electron gradient:   0.02  0.02
      overlap gradient:        0.01  0.01
      two electron gradient:  10.79 13.06
        grad:                 10.79 13.06
          integrate:          10.31 12.54
          two-body:            0.25  0.29
            contribution:      0.15  0.19
              start thread:    0.15  0.15
              stop thread:     0.00  0.04
            setup:             0.10  0.10
    vector:                    7.79 10.75
      density:                 0.00  0.00
      evals:                   0.01  0.02
      extrap:                  0.02  0.02
      fock:                    7.47 10.41
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:             7.26 10.21
        local data:            0.00  0.00
        setup:                 0.00  0.00
        start thread:          0.20  0.17
        stop thread:           0.00  0.02
        sum:                   0.00  0.00
        symm:                  0.01  0.00
      vector:                  0.02  0.02
        density:               0.00  0.00
        evals:                 0.00  0.00
        extrap:                0.00  0.00
        fock:                  0.01  0.01
          accum:               0.00  0.00
          ao_gmat:             0.01  0.01
            start thread:      0.01  0.00
            stop thread:       0.00  0.00
          init pmax:           0.00  0.00
          local data:          0.00  0.00
          setup:               0.00  0.00
          sum:                 0.00  0.00
          symm:                0.00  0.00
  input:                       0.14  0.14

  End Time: Sat Apr  6 13:14:18 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfg966311gssc1.qci0000644001335200001440000000117010250460741023354 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hfg96
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfg966311gssc2v.in0000644001335200001440000000306610250460741023403 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFG96"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfg966311gssc2v.out0000644001335200001440000002302610250460741023602 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:14:18 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 0 1 1 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2ohfg966311gssc2v
    restart_file  = clscf_h2ohfg966311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222256213
  iter     1 energy =  -75.7250979938 delta = 9.87876e-02
  Total integration points = 11317
  Integrated electron density error = -0.000004599446
  iter     2 energy =  -76.0719902603 delta = 4.86830e-02
  Total integration points = 11317
  Integrated electron density error = -0.000011371444
  iter     3 energy =  -76.0532075681 delta = 1.64202e-02
  Total integration points = 11317
  Integrated electron density error = -0.000007195878
  iter     4 energy =  -76.0893624013 delta = 8.99616e-03
  Total integration points = 46071
  Integrated electron density error = 0.000000546891
  iter     5 energy =  -76.0895320070 delta = 6.58545e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000546826
  iter     6 energy =  -76.0895414414 delta = 1.46847e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000546685
  iter     7 energy =  -76.0895414963 delta = 1.07659e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000546687
  iter     8 energy =  -76.0895414964 delta = 2.15576e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000546687
  iter     9 energy =  -76.0895414964 delta = 1.50925e-08

  HOMO is     1  B2 =  -0.201021
  LUMO is     4  A1 =   0.055704

  total scf energy =  -76.0895414964

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000546904
  Total Gradient:
       1   O  -0.0000000002   0.0000000007  -0.0329331498
       2   H  -0.0082140430  -0.0000000004   0.0164665747
       3   H   0.0082140432  -0.0000000003   0.0164665752

  Value of the MolecularEnergy:  -76.0895414964


  Gradient of the MolecularEnergy:
      1    0.0277056182
      2   -0.0027398757

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.474232e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.474232e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.871398  3.739101  5.126112  0.006186
        2    H    0.435699  0.561465  0.002836
        3    H    0.435699  0.561465  0.002836

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: HFG96
      Sum of Functionals:
        +1.0000000000000000
          Object of type G96XFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2ohfg966311gssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         18.83 24.02
  NAO:                         0.03  0.03
  calc:                       18.59 23.77
    compute gradient:         10.78 13.01
      nuc rep:                 0.00  0.00
      one electron gradient:   0.02  0.02
      overlap gradient:        0.01  0.01
      two electron gradient:  10.75 12.97
        grad:                 10.75 12.97
          integrate:          10.34 12.54
          two-body:            0.19  0.20
            contribution:      0.08  0.10
              start thread:    0.08  0.08
              stop thread:     0.00  0.02
            setup:             0.11  0.10
    vector:                    7.80 10.76
      density:                 0.01  0.00
      evals:                   0.00  0.01
      extrap:                  0.01  0.02
      fock:                    7.51 10.48
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:             7.24 10.20
        local data:            0.00  0.00
        setup:                 0.04  0.03
        start thread:          0.10  0.11
        stop thread:           0.00  0.02
        sum:                   0.00  0.00
        symm:                  0.03  0.04
  input:                       0.21  0.22
    vector:                    0.04  0.04
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.01
      fock:                    0.03  0.02
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.01
          start thread:        0.00  0.00
          stop thread:         0.00  0.00
        init pmax:             0.01  0.00
        local data:            0.00  0.00
        setup:                 0.01  0.01
        sum:                   0.00  0.00
        symm:                  0.01  0.01

  End Time: Sat Apr  6 13:14:42 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfg966311gssc2v.qci0000644001335200001440000000117110250460741023544 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hfg96
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfg96sto3gc1.in0000644001335200001440000000306310250460741023141 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFG96"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfg96sto3gc1.out0000644001335200001440000002150610250460741023344 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:14:42 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2ohfg96sto3gc1
    restart_file  = clscf_h2ohfg96sto3gc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309377
  iter     1 energy =  -74.9413395347 delta = 7.72168e-01
  Total integration points = 11317
  Integrated electron density error = 0.000019877792
  iter     2 energy =  -74.9418452504 delta = 2.76357e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020183429
  iter     3 energy =  -74.9421171362 delta = 1.24994e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020090846
  iter     4 energy =  -74.9422003640 delta = 3.82414e-03
  Total integration points = 46071
  Integrated electron density error = 0.000001555441
  iter     5 energy =  -74.9421966120 delta = 4.63901e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555442
  iter     6 energy =  -74.9421966121 delta = 4.76476e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555435
  iter     7 energy =  -74.9421966120 delta = 8.82445e-08

  HOMO is     5   A =  -0.028266
  LUMO is     6   A =   0.332203

  total scf energy =  -74.9421966120

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001555602
  Total Gradient:
       1   O  -0.0000000002  -0.0000000001  -0.1435144022
       2   H  -0.0546856875   0.0000000001   0.0717572010
       3   H   0.0546856877  -0.0000000000   0.0717572012

  Value of the MolecularEnergy:  -74.9421966120


  Gradient of the MolecularEnergy:
      1    0.1246252445
      2   -0.0411299169

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 2.137615e-09 (1.000000e-08) (computed)
      gradient_accuracy = 2.137615e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990     0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.374281  3.752530  4.621752
        2    H    0.187141  0.812859
        3    H    0.187141  0.812859

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 5 ]

    Functional:
      Standard Density Functional: HFG96
      Sum of Functionals:
        +1.0000000000000000
          Object of type G96XFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2ohfg96sto3gc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         2.56 3.05
  NAO:                        0.01 0.00
  calc:                       2.42 2.92
    compute gradient:         1.25 1.48
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  1.24 1.48
        grad:                 1.24 1.48
          integrate:          1.08 1.32
          two-body:           0.03 0.03
            contribution:     0.01 0.01
              start thread:   0.01 0.01
              stop thread:    0.00 0.00
            setup:            0.02 0.02
    vector:                   1.17 1.43
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   1.01 1.26
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            1.00 1.26
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.01 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.01 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.01
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.01 0.00
  input:                      0.13 0.13

  End Time: Sat Apr  6 13:14:45 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfg96sto3gc1.qci0000644001335200001440000000116610250460741023311 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hfg96
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfg96sto3gc2v.in0000644001335200001440000000306410250460741023331 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFG96"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfg96sto3gc2v.out0000644001335200001440000002162010250460741023530 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:14:45 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2ohfg96sto3gc2v
    restart_file  = clscf_h2ohfg96sto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309377
  iter     1 energy =  -74.9413395348 delta = 7.73012e-01
  Total integration points = 11317
  Integrated electron density error = 0.000019877792
  iter     2 energy =  -74.9418452505 delta = 2.76772e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020182761
  iter     3 energy =  -74.9421182500 delta = 1.24798e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020090745
  iter     4 energy =  -74.9422003646 delta = 3.80363e-03
  Total integration points = 46071
  Integrated electron density error = 0.000001555441
  iter     5 energy =  -74.9421966120 delta = 4.39320e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555442
  iter     6 energy =  -74.9421966121 delta = 5.19836e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555435
  iter     7 energy =  -74.9421966120 delta = 8.67250e-08

  HOMO is     1  B2 =  -0.028266
  LUMO is     4  A1 =   0.332203

  total scf energy =  -74.9421966120

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001555602
  Total Gradient:
       1   O  -0.0000000001  -0.0000000000  -0.1435144022
       2   H  -0.0546856876   0.0000000001   0.0717572011
       3   H   0.0546856877  -0.0000000000   0.0717572011

  Value of the MolecularEnergy:  -74.9421966120


  Gradient of the MolecularEnergy:
      1    0.1246252445
      2   -0.0411299169

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 2.179636e-09 (1.000000e-08) (computed)
      gradient_accuracy = 2.179636e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.374281  3.752530  4.621752
        2    H    0.187141  0.812859
        3    H    0.187141  0.812859

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: HFG96
      Sum of Functionals:
        +1.0000000000000000
          Object of type G96XFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2ohfg96sto3gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         2.63 3.13
  NAO:                        0.01 0.01
  calc:                       2.44 2.94
    compute gradient:         1.25 1.49
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  1.24 1.48
        grad:                 1.24 1.48
          integrate:          1.08 1.32
          two-body:           0.02 0.03
            contribution:     0.00 0.01
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.02 0.02
    vector:                   1.19 1.45
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   1.05 1.29
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            1.01 1.25
        local data:           0.00 0.00
        setup:                0.02 0.01
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.18 0.18
    vector:                   0.04 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01

  End Time: Sat Apr  6 13:14:49 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfg96sto3gc2v.qci0000644001335200001440000000116710250460741023501 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hfg96
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfk6311gssc1.in0000644001335200001440000000306310250460741023036 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFK"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfk6311gssc1.out0000644001335200001440000002335610250460741023246 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:14:49 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2ohfk6311gssc1
    restart_file  = clscf_h2ohfk6311gssc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             7
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            30
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222255377
  iter     1 energy =  -75.7283928106 delta = 9.87360e-02
  Total integration points = 11317
  Integrated electron density error = -0.000011398750
  iter     2 energy =  -76.0314750633 delta = 3.60005e-02
  Total integration points = 11317
  Integrated electron density error = -0.000009739262
  iter     3 energy =  -76.0437203673 delta = 6.49018e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004529403
  iter     4 energy =  -76.0452918417 delta = 2.49056e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004567116
  iter     5 energy =  -76.0456219144 delta = 9.38963e-04
  Total integration points = 24639
  Integrated electron density error = -0.000004594702
  iter     6 energy =  -76.0456765911 delta = 5.91379e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000485643
  iter     7 energy =  -76.0456769437 delta = 3.76481e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000485640
  iter     8 energy =  -76.0456769851 delta = 1.26111e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000485647
  iter     9 energy =  -76.0456769889 delta = 3.98043e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000485642
  iter    10 energy =  -76.0456769891 delta = 9.59448e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000485642
  iter    11 energy =  -76.0456769891 delta = 1.56483e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000485641
  iter    12 energy =  -76.0456769891 delta = 3.11107e-08

  HOMO is     5   A =  -0.497601
  LUMO is     6   A =   0.150997

  total scf energy =  -76.0456769891

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000485476
  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0142374633
       2   H   0.0231236022  -0.0000000000  -0.0071187317
       3   H  -0.0231236022  -0.0000000000  -0.0071187317

  Value of the MolecularEnergy:  -76.0456769891


  Gradient of the MolecularEnergy:
      1   -0.0160090370
      2    0.0314279296

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 9.361855e-09 (1.000000e-08) (computed)
      gradient_accuracy = 9.361855e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990     0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.905149  3.736351  5.161302  0.007496
        2    H    0.452574  0.544600  0.002825
        3    H    0.452574  0.544600  0.002825

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 5 ]

    Functional:
      Standard Density Functional: HFK
      Sum of Functionals:
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2ohfk6311gssc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         7.36 8.10
  NAO:                        0.01 0.01
  calc:                       7.20 7.95
    compute gradient:         2.32 2.66
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.00 0.01
      two electron gradient:  2.30 2.63
        grad:                 2.30 2.63
          integrate:          1.80 2.10
          two-body:           0.26 0.29
            contribution:     0.15 0.19
              start thread:   0.15 0.15
              stop thread:    0.00 0.04
            setup:            0.11 0.10
    vector:                   4.88 5.29
      density:                0.00 0.01
      evals:                  0.02 0.02
      extrap:                 0.01 0.02
      fock:                   4.56 4.94
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            4.37 4.69
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.19 0.21
        stop thread:          0.00 0.03
        sum:                  0.00 0.00
        symm:                 0.00 0.00
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.01 0.01
          accum:              0.00 0.00
          ao_gmat:            0.01 0.01
            start thread:     0.01 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.14 0.14

  End Time: Sat Apr  6 13:14:57 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfk6311gssc1.qci0000644001335200001440000000116610250460741023206 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hfk
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfk6311gssc2v.in0000644001335200001440000000306410250460741023226 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFK"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfk6311gssc2v.out0000644001335200001440000002345010250460741023430 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:14:57 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 0 1 1 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2ohfk6311gssc2v
    restart_file  = clscf_h2ohfk6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222256213
  iter     1 energy =  -75.7283928106 delta = 9.87876e-02
  Total integration points = 11317
  Integrated electron density error = -0.000011398750
  iter     2 energy =  -76.0314750633 delta = 3.60088e-02
  Total integration points = 11317
  Integrated electron density error = -0.000009739258
  iter     3 energy =  -76.0437203774 delta = 6.51247e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004529431
  iter     4 energy =  -76.0452919297 delta = 2.49144e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004567125
  iter     5 energy =  -76.0456219495 delta = 9.39494e-04
  Total integration points = 24639
  Integrated electron density error = -0.000004594658
  iter     6 energy =  -76.0456765838 delta = 5.90423e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000485642
  iter     7 energy =  -76.0456769438 delta = 3.85388e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000485639
  iter     8 energy =  -76.0456769852 delta = 1.27747e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000485646
  iter     9 energy =  -76.0456769889 delta = 4.03046e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000485642
  iter    10 energy =  -76.0456769891 delta = 9.71542e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000485642
  iter    11 energy =  -76.0456769891 delta = 1.56234e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000485641
  iter    12 energy =  -76.0456769891 delta = 3.13551e-08

  HOMO is     1  B2 =  -0.497601
  LUMO is     4  A1 =   0.150997

  total scf energy =  -76.0456769891

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000485476
  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0142374632
       2   H   0.0231236022  -0.0000000000  -0.0071187316
       3   H  -0.0231236022  -0.0000000000  -0.0071187316

  Value of the MolecularEnergy:  -76.0456769891


  Gradient of the MolecularEnergy:
      1   -0.0160090369
      2    0.0314279297

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 9.362221e-09 (1.000000e-08) (computed)
      gradient_accuracy = 9.362221e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.905149  3.736351  5.161302  0.007496
        2    H    0.452574  0.544600  0.002825
        3    H    0.452574  0.544600  0.002825

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: HFK
      Sum of Functionals:
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2ohfk6311gssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         7.46 8.18
  NAO:                        0.03 0.03
  calc:                       7.22 7.93
    compute gradient:         2.27 2.58
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  2.23 2.54
        grad:                 2.23 2.54
          integrate:          1.82 2.10
          two-body:           0.18 0.20
            contribution:     0.08 0.10
              start thread:   0.08 0.08
              stop thread:    0.00 0.02
            setup:            0.10 0.10
    vector:                   4.94 5.35
      density:                0.01 0.00
      evals:                  0.00 0.01
      extrap:                 0.07 0.02
      fock:                   4.62 5.06
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            4.35 4.70
        local data:           0.00 0.00
        setup:                0.03 0.05
        start thread:         0.12 0.13
        stop thread:          0.00 0.02
        sum:                  0.00 0.00
        symm:                 0.00 0.05
  input:                      0.21 0.22
    vector:                   0.04 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.03 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sat Apr  6 13:15:05 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfk6311gssc2v.qci0000644001335200001440000000116710250460741023376 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hfk
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfksto3gc1.in0000644001335200001440000000306110250460741022764 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFK"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfksto3gc1.out0000644001335200001440000002004010250460741023161 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:15:05 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2ohfksto3gc1
    restart_file  = clscf_h2ohfksto3gc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309377
  iter     1 energy =  -74.9607024827 delta = 7.72168e-01
  Total integration points = 46071
  Integrated electron density error = 0.000001551687
  iter     2 energy =  -74.9607024827 delta = 6.14966e-10

  HOMO is     5   A =  -0.386942
  LUMO is     6   A =   0.592900

  total scf energy =  -74.9607024827

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001551848
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0729842490
       2   H  -0.0120904564   0.0000000000   0.0364921245
       3   H   0.0120904564   0.0000000000   0.0364921245

  Value of the MolecularEnergy:  -74.9607024827


  Gradient of the MolecularEnergy:
      1    0.0601402095
      2    0.0033737908

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 9.286122e-11 (1.000000e-08) (computed)
      gradient_accuracy = 9.286122e-09 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990     0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.404502  3.732558  4.671944
        2    H    0.202251  0.797749
        3    H    0.202251  0.797749

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 5 ]

    Functional:
      Standard Density Functional: HFK
      Sum of Functionals:
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2ohfksto3gc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         1.21 1.36
  NAO:                        0.01 0.00
  calc:                       1.07 1.22
    compute gradient:         0.72 0.83
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.71 0.83
        grad:                 0.71 0.83
          integrate:          0.55 0.67
          two-body:           0.03 0.03
            contribution:     0.01 0.01
              start thread:   0.01 0.01
              stop thread:    0.00 0.00
            setup:            0.02 0.02
    vector:                   0.35 0.38
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.19 0.22
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            0.18 0.21
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.01 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.01 0.01
          accum:              0.00 0.00
          ao_gmat:            0.01 0.01
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.13 0.13

  End Time: Sat Apr  6 13:15:06 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfksto3gc1.qci0000644001335200001440000000116410250460741023134 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hfk
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfksto3gc2v.in0000644001335200001440000000306210250460741023154 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFK"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfksto3gc2v.out0000644001335200001440000002015210250460741023354 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:15:06 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2ohfksto3gc2v
    restart_file  = clscf_h2ohfksto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309377
  iter     1 energy =  -74.9607024827 delta = 7.73012e-01
  Total integration points = 46071
  Integrated electron density error = 0.000001551687
  iter     2 energy =  -74.9607024827 delta = 1.42037e-09

  HOMO is     1  B2 =  -0.386942
  LUMO is     4  A1 =   0.592900

  total scf energy =  -74.9607024827

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001551848
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0729842491
       2   H  -0.0120904564  -0.0000000000   0.0364921246
       3   H   0.0120904564  -0.0000000000   0.0364921246

  Value of the MolecularEnergy:  -74.9607024827


  Gradient of the MolecularEnergy:
      1    0.0601402096
      2    0.0033737908

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 3.528192e-10 (1.000000e-08) (computed)
      gradient_accuracy = 3.528192e-08 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.404502  3.732558  4.671944
        2    H    0.202251  0.797749
        3    H    0.202251  0.797749

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: HFK
      Sum of Functionals:
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2ohfksto3gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         1.25 1.41
  NAO:                        0.01 0.01
  calc:                       1.06 1.21
    compute gradient:         0.72 0.84
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.71 0.83
        grad:                 0.71 0.83
          integrate:          0.55 0.67
          two-body:           0.03 0.03
            contribution:     0.01 0.01
              start thread:   0.01 0.00
              stop thread:    0.00 0.00
            setup:            0.02 0.02
    vector:                   0.34 0.37
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.19 0.23
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            0.19 0.22
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.18 0.18
    vector:                   0.03 0.04
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sat Apr  6 13:15:08 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfksto3gc2v.qci0000644001335200001440000000116510250460741023324 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hfk
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfs6311gssc1.in0000644001335200001440000000306310250460741023046 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfs6311gssc1.out0000644001335200001440000002301710250460741023250 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:15:08 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2ohfs6311gssc1
    restart_file  = clscf_h2ohfs6311gssc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             7
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            30
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222255377
  iter     1 energy =  -74.8325689898 delta = 9.87360e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001895177
  iter     2 energy =  -75.1947457696 delta = 5.22300e-02
  Total integration points = 11317
  Integrated electron density error = -0.000011410119
  iter     3 energy =  -75.1639442632 delta = 1.98908e-02
  Total integration points = 11317
  Integrated electron density error = -0.000006135173
  iter     4 energy =  -75.2194680986 delta = 1.11172e-02
  Total integration points = 46071
  Integrated electron density error = 0.000000528599
  iter     5 energy =  -75.2196636123 delta = 6.05676e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000528500
  iter     6 energy =  -75.2196729638 delta = 1.45393e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000528387
  iter     7 energy =  -75.2196730886 delta = 1.65788e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000528397
  iter     8 energy =  -75.2196730907 delta = 2.51257e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000528397
  iter     9 energy =  -75.2196730907 delta = 3.13600e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000528397
  iter    10 energy =  -75.2196730907 delta = 1.35716e-08

  HOMO is     5   A =  -0.188536
  LUMO is     6   A =   0.045193

  total scf energy =  -75.2196730907

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000528627
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0350752245
       2   H  -0.0123601726   0.0000000000   0.0175376122
       3   H   0.0123601726  -0.0000000000   0.0175376122

  Value of the MolecularEnergy:  -75.2196730907


  Gradient of the MolecularEnergy:
      1    0.0302516409
      2   -0.0084991226

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 7.241767e-10 (1.000000e-08) (computed)
      gradient_accuracy = 7.241767e-08 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990     0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.904624  3.735527  5.162463  0.006634
        2    H    0.452312  0.544659  0.003029
        3    H    0.452312  0.544659  0.003029

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 5 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2ohfs6311gssc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         6.66 7.34
  NAO:                        0.01 0.01
  calc:                       6.51 7.18
    compute gradient:         2.32 2.66
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  2.29 2.63
        grad:                 2.29 2.63
          integrate:          1.81 2.11
          two-body:           0.25 0.29
            contribution:     0.15 0.19
              start thread:   0.15 0.15
              stop thread:    0.00 0.04
            setup:            0.10 0.10
    vector:                   4.18 4.52
      density:                0.00 0.00
      evals:                  0.01 0.02
      extrap:                 0.04 0.02
      fock:                   3.82 4.18
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            3.61 3.96
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.20 0.19
        stop thread:          0.00 0.03
        sum:                  0.00 0.00
        symm:                 0.01 0.00
      vector:                 0.03 0.02
        density:              0.01 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.01 0.01
          accum:              0.00 0.00
          ao_gmat:            0.01 0.01
            start thread:     0.01 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.14 0.14

  End Time: Sat Apr  6 13:15:15 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfs6311gssc1.qci0000644001335200001440000000116610250460741023216 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hfs
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfs6311gssc2v.in0000644001335200001440000000306410250460741023236 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfs6311gssc2v.out0000644001335200001440000002311110250460741023432 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:15:15 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 0 1 1 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2ohfs6311gssc2v
    restart_file  = clscf_h2ohfs6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222256213
  iter     1 energy =  -74.8325689898 delta = 9.87876e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001895177
  iter     2 energy =  -75.1947457707 delta = 5.22470e-02
  Total integration points = 11317
  Integrated electron density error = -0.000011410166
  iter     3 energy =  -75.1639433159 delta = 1.99270e-02
  Total integration points = 11317
  Integrated electron density error = -0.000006134887
  iter     4 energy =  -75.2194678985 delta = 1.11298e-02
  Total integration points = 46071
  Integrated electron density error = 0.000000528598
  iter     5 energy =  -75.2196636100 delta = 6.15572e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000528513
  iter     6 energy =  -75.2196729637 delta = 1.48645e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000528387
  iter     7 energy =  -75.2196730886 delta = 1.67021e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000528397
  iter     8 energy =  -75.2196730907 delta = 2.51961e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000528397
  iter     9 energy =  -75.2196730907 delta = 3.14834e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000528397
  iter    10 energy =  -75.2196730907 delta = 1.35793e-08

  HOMO is     1  B2 =  -0.188536
  LUMO is     4  A1 =   0.045193

  total scf energy =  -75.2196730907

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000528627
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0350752245
       2   H  -0.0123601726   0.0000000000   0.0175376122
       3   H   0.0123601726  -0.0000000000   0.0175376122

  Value of the MolecularEnergy:  -75.2196730907


  Gradient of the MolecularEnergy:
      1    0.0302516409
      2   -0.0084991226

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 7.310790e-10 (1.000000e-08) (computed)
      gradient_accuracy = 7.310790e-08 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.904624  3.735527  5.162463  0.006634
        2    H    0.452312  0.544659  0.003029
        3    H    0.452312  0.544659  0.003029

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2ohfs6311gssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         6.69 7.39
  NAO:                        0.03 0.03
  calc:                       6.44 7.14
    compute gradient:         2.27 2.58
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  2.23 2.55
        grad:                 2.23 2.55
          integrate:          1.82 2.11
          two-body:           0.18 0.20
            contribution:     0.08 0.10
              start thread:   0.08 0.08
              stop thread:    0.00 0.02
            setup:            0.10 0.10
    vector:                   4.17 4.55
      density:                0.01 0.00
      evals:                  0.00 0.01
      extrap:                 0.05 0.02
      fock:                   3.85 4.27
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            3.60 3.96
        local data:           0.00 0.00
        setup:                0.02 0.04
        start thread:         0.11 0.11
        stop thread:          0.00 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.05
  input:                      0.21 0.22
    vector:                   0.04 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.03 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sat Apr  6 13:15:23 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfs6311gssc2v.qci0000644001335200001440000000116710250460741023406 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hfs
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfssto3gc1.in0000644001335200001440000000306110250460741022774 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfssto3gc1.out0000644001335200001440000002172310250460741023202 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:15:23 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2ohfssto3gc1
    restart_file  = clscf_h2ohfssto3gc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309377
  iter     1 energy =  -74.0570846088 delta = 7.72168e-01
  Total integration points = 11317
  Integrated electron density error = 0.000020202461
  iter     2 energy =  -74.0574908647 delta = 1.35839e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020359599
  iter     3 energy =  -74.0574957166 delta = 6.44782e-03
  Total integration points = 11317
  Integrated electron density error = 0.000020286962
  iter     4 energy =  -74.0575458905 delta = 2.98323e-03
  Total integration points = 46071
  Integrated electron density error = 0.000001552737
  iter     5 energy =  -74.0575282609 delta = 4.01947e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001552731
  iter     6 energy =  -74.0575282609 delta = 1.89318e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001552731
  iter     7 energy =  -74.0575282609 delta = 5.00315e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001552731
  iter     8 energy =  -74.0575282609 delta = 8.70303e-08

  HOMO is     5   A =   0.009260
  LUMO is     6   A =   0.364634

  total scf energy =  -74.0575282609

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001552894
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1296839036
       2   H  -0.0481509783   0.0000000000   0.0648419518
       3   H   0.0481509783   0.0000000000   0.0648419518

  Value of the MolecularEnergy:  -74.0575282609


  Gradient of the MolecularEnergy:
      1    0.1123546077
      2   -0.0352120995

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 9.392576e-11 (1.000000e-08) (computed)
      gradient_accuracy = 9.392576e-09 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990     0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.394018  3.742155  4.651863
        2    H    0.197009  0.802991
        3    H    0.197009  0.802991

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 5 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2ohfssto3gc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         1.87 2.13
  NAO:                        0.00 0.00
  calc:                       1.74 2.00
    compute gradient:         0.73 0.84
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.72 0.84
        grad:                 0.72 0.84
          integrate:          0.56 0.68
          two-body:           0.03 0.03
            contribution:     0.01 0.01
              start thread:   0.01 0.01
              stop thread:    0.00 0.00
            setup:            0.02 0.02
    vector:                   1.01 1.15
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.85 0.98
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            0.84 0.97
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.01 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.01 0.01
          accum:              0.00 0.00
          ao_gmat:            0.01 0.01
            start thread:     0.01 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.13 0.13

  End Time: Sat Apr  6 13:15:25 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfssto3gc1.qci0000644001335200001440000000116410250460741023144 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hfs
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfssto3gc2v.in0000644001335200001440000000306210250460741023164 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfssto3gc2v.out0000644001335200001440000002203510250460741023366 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:15:25 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2ohfssto3gc2v
    restart_file  = clscf_h2ohfssto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309377
  iter     1 energy =  -74.0570846088 delta = 7.73012e-01
  Total integration points = 11317
  Integrated electron density error = 0.000020202191
  iter     2 energy =  -74.0574908648 delta = 1.38311e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020359581
  iter     3 energy =  -74.0574956617 delta = 6.44966e-03
  Total integration points = 11317
  Integrated electron density error = 0.000020287047
  iter     4 energy =  -74.0575458893 delta = 2.98366e-03
  Total integration points = 46071
  Integrated electron density error = 0.000001552737
  iter     5 energy =  -74.0575282609 delta = 4.34717e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001552730
  iter     6 energy =  -74.0575282609 delta = 1.82423e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001552730
  iter     7 energy =  -74.0575282609 delta = 5.74598e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001552731
  iter     8 energy =  -74.0575282609 delta = 9.34975e-08

  HOMO is     1  B2 =   0.009260
  LUMO is     4  A1 =   0.364634

  total scf energy =  -74.0575282609

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001552894
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1296839036
       2   H  -0.0481509783   0.0000000000   0.0648419518
       3   H   0.0481509783   0.0000000000   0.0648419518

  Value of the MolecularEnergy:  -74.0575282609


  Gradient of the MolecularEnergy:
      1    0.1123546077
      2   -0.0352120995

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 9.774475e-11 (1.000000e-08) (computed)
      gradient_accuracy = 9.774475e-09 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.394018  3.742155  4.651863
        2    H    0.197009  0.802991
        3    H    0.197009  0.802991

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2ohfssto3gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         2.01 2.21
  NAO:                        0.00 0.01
  calc:                       1.81 2.02
    compute gradient:         0.73 0.85
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.72 0.84
        grad:                 0.72 0.84
          integrate:          0.56 0.68
          two-body:           0.02 0.03
            contribution:     0.00 0.01
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.02 0.02
    vector:                   1.06 1.17
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.01
      fock:                   0.91 1.01
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            0.86 0.97
        local data:           0.00 0.00
        setup:                0.01 0.01
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.02 0.01
  input:                      0.19 0.18
    vector:                   0.05 0.04
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.02 0.01
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sat Apr  6 13:15:27 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfssto3gc2v.qci0000644001335200001440000000116510250460741023334 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hfs
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfsto3gc1.in0000644001335200001440000000300210250460741022604 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfsto3gc1.out0000644001335200001440000001631010250460741023013 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:15:27 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2ohfsto3gc1
    restart_file  = clscf_h2ohfsto3gc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

  nuclear repulsion energy =    9.1571164588

                   733 integrals
  iter     1 energy =  -74.9607024827 delta = 7.72168e-01
                   733 integrals
  iter     2 energy =  -74.9607024827 delta = 6.14966e-10

  HOMO is     5   A =  -0.386942
  LUMO is     6   A =   0.592900

  total scf energy =  -74.9607024827

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0729842490
       2   H  -0.0120904564   0.0000000000   0.0364921245
       3   H   0.0120904564   0.0000000000   0.0364921245

  Value of the MolecularEnergy:  -74.9607024827


  Gradient of the MolecularEnergy:
      1    0.0601402095
      2    0.0033737908

  Function Parameters:
    value_accuracy    = 9.286122e-11 (1.000000e-08) (computed)
    gradient_accuracy = 9.286122e-09 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c1
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3693729440]
         2     H [    0.7839758990     0.0000000000    -0.1846864720]
         3     H [   -0.7839758990     0.0000000000    -0.1846864720]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.96000    1    2         O-H
      STRE       s2     0.96000    1    3         O-H
    Bends:
      BEND       b1   109.50000    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 7
    nshell = 4
    nprim  = 12
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    O   -0.404502  3.732558  4.671944
      2    H    0.202251  0.797749
      3    H    0.202251  0.797749

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 5 ]

  The following keywords in "clscf_h2ohfsto3gc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.22 0.21
  NAO:                        0.01 0.00
  calc:                       0.08 0.07
    compute gradient:         0.03 0.03
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.03 0.03
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.02 0.02
    vector:                   0.05 0.04
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
      vector:                 0.03 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.01 0.00
        fock:                 0.01 0.01
          accum:              0.00 0.00
          ao_gmat:            0.01 0.01
            start thread:     0.01 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.13 0.13

  End Time: Sat Apr  6 13:15:27 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfsto3gc1.qci0000644001335200001440000000116310250460741022760 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hf
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfsto3gc2v.in0000644001335200001440000000300310250460741022774 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfsto3gc2v.out0000644001335200001440000001642210250460741023206 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:15:27 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2ohfsto3gc2v
    restart_file  = clscf_h2ohfsto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1571164588

                   565 integrals
  iter     1 energy =  -74.9607024827 delta = 7.73012e-01
                   565 integrals
  iter     2 energy =  -74.9607024827 delta = 1.42037e-09

  HOMO is     1  B2 =  -0.386942
  LUMO is     4  A1 =   0.592900

  total scf energy =  -74.9607024827

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0729842491
       2   H  -0.0120904564  -0.0000000000   0.0364921246
       3   H   0.0120904564  -0.0000000000   0.0364921246

  Value of the MolecularEnergy:  -74.9607024827


  Gradient of the MolecularEnergy:
      1    0.0601402096
      2    0.0033737908

  Function Parameters:
    value_accuracy    = 3.528192e-10 (1.000000e-08) (computed)
    gradient_accuracy = 3.528192e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3693729440]
         2     H [    0.7839758990     0.0000000000    -0.1846864720]
         3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.96000    1    2         O-H
      STRE       s2     0.96000    1    3         O-H
    Bends:
      BEND       b1   109.50000    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 7
    nshell = 4
    nprim  = 12
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    O   -0.404502  3.732558  4.671944
      2    H    0.202251  0.797749
      3    H    0.202251  0.797749

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "clscf_h2ohfsto3gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.23 0.25
  NAO:                        0.01 0.01
  calc:                       0.05 0.06
    compute gradient:         0.04 0.04
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.03 0.03
        contribution:         0.01 0.01
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        setup:                0.02 0.02
    vector:                   0.01 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.17 0.18
    vector:                   0.03 0.04
      density:                0.01 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.01 0.03
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sat Apr  6 13:15:28 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ohfsto3gc2v.qci0000644001335200001440000000116410250460741023150 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hf
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2okmlyp6311gssc1.in0000644001335200001440000000306510406111422023414 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "KMLYP"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2okmlyp6311gssc1.out0000644001335200001440000002445510406111422023623 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.1-beta

  Machine:    x86_64-unknown-linux-gnu
  User:       mlleinin@pulsar
  Start Time: Tue Feb 21 01:10:55 2006

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/6-311gSS.kv.
      Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 30

  Molecular formula H2O

  The following keywords in "./clscf_h2okmlyp6311gssc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

  MPQC options:
    matrixkit     = 
    filename      = ./clscf_h2okmlyp6311gssc1
    restart_file  = ./clscf_h2okmlyp6311gssc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    9.1571164588

  integral intermediate storage = 131227 bytes
  integral cache = 31861333 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      integral intermediate storage = 16350 bytes
      integral cache = 31983202 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             7
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      Beginning iterations.  Basis is STO-3G.
                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            30
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  Beginning iterations.  Basis is 6-311G**.
                127194 integrals
  Total integration points = 4009
  Integrated electron density error = -0.000225019703
  iter     1 energy =  -75.9632491684 delta = 9.87360e-02
                127292 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000009320720
  iter     2 energy =  -76.2958440109 delta = 4.05353e-02
                127291 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000009329523
  iter     3 energy =  -76.3020574821 delta = 6.63918e-03
                127292 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000005816113
  iter     4 energy =  -76.3040523679 delta = 2.72220e-03
                127291 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000005834282
  iter     5 energy =  -76.3042664522 delta = 7.79064e-04
                127292 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507887
  iter     6 energy =  -76.3042749268 delta = 2.30935e-04
                127291 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507836
  iter     7 energy =  -76.3042750912 delta = 2.83479e-05
                127292 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507829
  iter     8 energy =  -76.3042750973 delta = 5.47977e-06
                127291 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507832
  iter     9 energy =  -76.3042750974 delta = 7.95786e-07
                127292 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507834
  iter    10 energy =  -76.3042750974 delta = 1.18879e-07
                127292 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507834
  iter    11 energy =  -76.3042750974 delta = 1.08523e-08

  HOMO is     5   A =  -0.413452
  LUMO is     6   A =   0.069912

  total scf energy =  -76.3042750974

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000000507630
  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0070119543
       2   H   0.0173497152   0.0000000000  -0.0035059772
       3   H  -0.0173497152  -0.0000000000  -0.0035059772

  Value of the MolecularEnergy:  -76.3042750974


  Gradient of the MolecularEnergy:
      1   -0.0091123566
      2    0.0246896971

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.556335e-10 (1.000000e-08) (computed)
      gradient_accuracy = 6.556335e-08 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990     0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    Electronic basis:
      GaussianBasisSet:
        nbasis = 30
        nshell = 13
        nprim  = 24
        name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.917749  3.737666  5.172880  0.007203
        2    H    0.458874  0.538181  0.002945
        3    H    0.458874  0.538181  0.002945

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 5 ]

    Functional:
      Standard Density Functional: KMLYP
      Sum of Functionals:
        +0.5570000000000001 Hartree-Fock Exchange
        +0.4430000000000000
          Object of type SlaterXFunctional
        +0.5520000000000000
          Object of type VWN1LCFunctional
        +0.4480000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         11.79 14.47
  NAO:                         0.00  0.00
  calc:                       11.74 14.39
    compute gradient:          6.32  8.95
      nuc rep:                 0.00  0.00
      one electron gradient:   0.01  0.01
      overlap gradient:        0.00  0.00
      two electron gradient:   6.31  8.94
        grad:                  6.31  8.94
          integrate:           6.14  8.76
          two-body:            0.12  0.12
            contribution:      0.11  0.11
              start thread:    0.11  0.11
              stop thread:     0.00  0.00
            setup:             0.02  0.02
    vector:                    5.42  5.44
      density:                 0.00  0.00
      evals:                   0.01  0.01
      extrap:                  0.01  0.01
      fock:                    5.32  5.35
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:             5.14  5.16
        local data:            0.00  0.00
        setup:                 0.00  0.00
        start thread:          0.16  0.18
        stop thread:           0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.00  0.00
      vector:                  0.01  0.01
        density:               0.00  0.00
        evals:                 0.00  0.00
        extrap:                0.00  0.00
        fock:                  0.00  0.00
          accum:               0.00  0.00
          ao_gmat:             0.00  0.00
            start thread:      0.00  0.00
            stop thread:       0.00  0.00
          init pmax:           0.00  0.00
          local data:          0.00  0.00
          setup:               0.00  0.00
          sum:                 0.00  0.00
          symm:                0.00  0.00
  input:                       0.04  0.08

  End Time: Tue Feb 21 01:11:09 2006

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2okmlyp6311gssc1.qci0000644001335200001440000000117010406111422023555 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
b3lyp
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2okmlyp6311gssc2v.in0000644001335200001440000000306610406111422023604 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "KMLYP"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2okmlyp6311gssc2v.out0000644001335200001440000002454710406111422024014 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.1-beta

  Machine:    x86_64-unknown-linux-gnu
  User:       mlleinin@pulsar
  Start Time: Tue Feb 21 01:11:37 2006

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/6-311gSS.kv.
      Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      integral intermediate storage = 16350 bytes
      integral cache = 31983202 bytes
      Beginning iterations.  Basis is STO-3G.
                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 0 1 1 ]
  nbasis = 30

  Molecular formula H2O

  The following keywords in "./clscf_h2okmlyp6311gssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

  MPQC options:
    matrixkit     = 
    filename      = ./clscf_h2okmlyp6311gssc2v
    restart_file  = ./clscf_h2okmlyp6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    9.1571164588

  integral intermediate storage = 131227 bytes
  integral cache = 31861333 bytes
  Beginning iterations.  Basis is 6-311G**.
                 76100 integrals
  Total integration points = 4009
  Integrated electron density error = -0.000225020539
  iter     1 energy =  -75.9632491684 delta = 9.87876e-02
                 76172 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000009320720
  iter     2 energy =  -76.2958440109 delta = 4.05452e-02
                 76171 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000009329523
  iter     3 energy =  -76.3020574518 delta = 6.66886e-03
                 76172 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000005816119
  iter     4 energy =  -76.3040519678 delta = 2.72567e-03
                 76171 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000005834283
  iter     5 energy =  -76.3042664601 delta = 7.79900e-04
                 76172 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507889
  iter     6 energy =  -76.3042749250 delta = 2.30628e-04
                 76171 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507836
  iter     7 energy =  -76.3042750911 delta = 2.87286e-05
                 76172 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507829
  iter     8 energy =  -76.3042750973 delta = 5.55255e-06
                 76171 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507831
  iter     9 energy =  -76.3042750974 delta = 8.02843e-07
                 76172 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507834
  iter    10 energy =  -76.3042750974 delta = 1.19093e-07
                 76172 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507834
  iter    11 energy =  -76.3042750974 delta = 1.08301e-08

  HOMO is     1  B2 =  -0.413452
  LUMO is     4  A1 =   0.069912

  total scf energy =  -76.3042750974

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000000507630
  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0070119543
       2   H   0.0173497152   0.0000000000  -0.0035059772
       3   H  -0.0173497152  -0.0000000000  -0.0035059772

  Value of the MolecularEnergy:  -76.3042750974


  Gradient of the MolecularEnergy:
      1   -0.0091123567
      2    0.0246896971

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.296136e-10 (1.000000e-08) (computed)
      gradient_accuracy = 6.296136e-08 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    Electronic basis:
      GaussianBasisSet:
        nbasis = 30
        nshell = 13
        nprim  = 24
        name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.917749  3.737666  5.172880  0.007203
        2    H    0.458874  0.538181  0.002945
        3    H    0.458874  0.538181  0.002945

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: KMLYP
      Sum of Functionals:
        +0.5570000000000001 Hartree-Fock Exchange
        +0.4430000000000000
          Object of type SlaterXFunctional
        +0.5520000000000000
          Object of type VWN1LCFunctional
        +0.4480000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         11.69 11.72
  NAO:                         0.01  0.01
  calc:                       11.62 11.64
    compute gradient:          6.30  6.31
      nuc rep:                 0.00  0.00
      one electron gradient:   0.01  0.01
      overlap gradient:        0.00  0.00
      two electron gradient:   6.29  6.30
        grad:                  6.29  6.30
          integrate:           6.16  6.18
          two-body:            0.07  0.07
            contribution:      0.06  0.05
              start thread:    0.06  0.05
              stop thread:     0.00  0.00
            setup:             0.02  0.02
    vector:                    5.32  5.32
      density:                 0.00  0.00
      evals:                   0.02  0.00
      extrap:                  0.00  0.01
      fock:                    5.23  5.25
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:             5.11  5.11
        local data:            0.00  0.00
        setup:                 0.01  0.01
        start thread:          0.09  0.09
        stop thread:           0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.01  0.01
  input:                       0.06  0.07
    vector:                    0.01  0.01
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.00
      fock:                    0.01  0.01
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.00
          start thread:        0.00  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.00  0.00

  End Time: Tue Feb 21 01:11:49 2006

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2okmlyp6311gssc2v.qci0000644001335200001440000000117110406111422023745 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
b3lyp
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2okmlypsto3gc1.in0000644001335200001440000000306310406111422023342 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "KMLYP"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2okmlypsto3gc1.out0000644001335200001440000002236210406111422023546 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.1-beta

  Machine:    x86_64-unknown-linux-gnu
  User:       mlleinin@pulsar
  Start Time: Tue Feb 21 01:12:03 2006

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.
      Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 7

  Molecular formula H2O

  The following keywords in "./clscf_h2okmlypsto3gc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

  MPQC options:
    matrixkit     = 
    filename      = ./clscf_h2okmlypsto3gc1
    restart_file  = ./clscf_h2okmlypsto3gc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    9.1571164588

  integral intermediate storage = 16350 bytes
  integral cache = 31983202 bytes
  Using symmetric orthogonalization.
  n(basis):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using symmetric orthogonalization.
  n(basis):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      integral intermediate storage = 16350 bytes
      integral cache = 31983202 bytes
      Starting from core Hamiltonian guess

      Beginning iterations.  Basis is STO-3G.
                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

  Beginning iterations.  Basis is STO-3G.
                   733 integrals
  Total integration points = 4009
  Integrated electron density error = 0.000130126989
  iter     1 energy =  -75.1917753053 delta = 7.72168e-01
                   733 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000001911184
  iter     2 energy =  -75.1919110997 delta = 5.87933e-03
                   733 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000001911644
  iter     3 energy =  -75.1919265755 delta = 2.22813e-03
                   733 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552126
  iter     4 energy =  -75.1919263722 delta = 4.46946e-04
                   733 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552158
  iter     5 energy =  -75.1919264064 delta = 1.30194e-04
                   733 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552075
  iter     6 energy =  -75.1919264064 delta = 2.20880e-07
                   733 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552076
  iter     7 energy =  -75.1919264064 delta = 1.89668e-08

  HOMO is     5   A =  -0.272916
  LUMO is     6   A =   0.435364

  total scf energy =  -75.1919264064

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000001552238
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0834605014
       2   H  -0.0193618979  -0.0000000000   0.0417302507
       3   H   0.0193618979   0.0000000000   0.0417302507

  Value of the MolecularEnergy:  -75.1919264064


  Gradient of the MolecularEnergy:
      1    0.0699130965
      2   -0.0046960793

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 3.813719e-10 (1.000000e-08) (computed)
      gradient_accuracy = 3.813719e-08 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990     0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    Electronic basis:
      GaussianBasisSet:
        nbasis = 7
        nshell = 4
        nprim  = 12
        name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.426018  3.738409  4.687609
        2    H    0.213009  0.786991
        3    H    0.213009  0.786991

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 5 ]

    Functional:
      Standard Density Functional: KMLYP
      Sum of Functionals:
        +0.5570000000000001 Hartree-Fock Exchange
        +0.4430000000000000
          Object of type SlaterXFunctional
        +0.5520000000000000
          Object of type VWN1LCFunctional
        +0.4480000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         2.04 2.04
  NAO:                        0.00 0.00
  calc:                       2.00 1.99
    compute gradient:         0.74 0.74
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.74 0.73
        grad:                 0.74 0.73
          integrate:          0.69 0.69
          two-body:           0.01 0.01
            contribution:     0.00 0.00
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.00 0.00
    vector:                   1.26 1.26
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   1.22 1.21
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            1.21 1.21
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
      vector:                 0.01 0.01
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.00 0.00
          accum:              0.00 0.00
          ao_gmat:            0.00 0.00
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.04 0.04

  End Time: Tue Feb 21 01:12:05 2006

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2okmlypsto3gc1.qci0000644001335200001440000000116610406111423023513 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
b3lyp
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2okmlypsto3gc2v.in0000644001335200001440000000306410406111423023533 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "KMLYP"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2okmlypsto3gc2v.out0000644001335200001440000002247410406111423023742 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.1-beta

  Machine:    x86_64-unknown-linux-gnu
  User:       mlleinin@pulsar
  Start Time: Tue Feb 21 01:12:12 2006

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.
      Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      integral intermediate storage = 16350 bytes
      integral cache = 31983202 bytes
      Beginning iterations.  Basis is STO-3G.
                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  The following keywords in "./clscf_h2okmlypsto3gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

  MPQC options:
    matrixkit     = 
    filename      = ./clscf_h2okmlypsto3gc2v
    restart_file  = ./clscf_h2okmlypsto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    9.1571164588

  integral intermediate storage = 16350 bytes
  integral cache = 31983202 bytes
  Beginning iterations.  Basis is STO-3G.
                   565 integrals
  Total integration points = 4009
  Integrated electron density error = 0.000130126989
  iter     1 energy =  -75.1917753053 delta = 7.73012e-01
                   565 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000001911166
  iter     2 energy =  -75.1919110997 delta = 6.00285e-03
                   565 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000001911626
  iter     3 energy =  -75.1919265784 delta = 2.22759e-03
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552125
  iter     4 energy =  -75.1919263720 delta = 4.55761e-04
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552157
  iter     5 energy =  -75.1919264064 delta = 1.36632e-04
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552076
  iter     6 energy =  -75.1919264064 delta = 1.04178e-07
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552076
  iter     7 energy =  -75.1919264064 delta = 2.10691e-08

  HOMO is     1  B2 =  -0.272916
  LUMO is     4  A1 =   0.435364

  total scf energy =  -75.1919264064

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000001552238
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0834605014
       2   H  -0.0193618979  -0.0000000000   0.0417302507
       3   H   0.0193618979   0.0000000000   0.0417302507

  Value of the MolecularEnergy:  -75.1919264064


  Gradient of the MolecularEnergy:
      1    0.0699130965
      2   -0.0046960793

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.587663e-10 (1.000000e-08) (computed)
      gradient_accuracy = 4.587663e-08 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    Electronic basis:
      GaussianBasisSet:
        nbasis = 7
        nshell = 4
        nprim  = 12
        name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.426018  3.738409  4.687609
        2    H    0.213009  0.786991
        3    H    0.213009  0.786991

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: KMLYP
      Sum of Functionals:
        +0.5570000000000001 Hartree-Fock Exchange
        +0.4430000000000000
          Object of type SlaterXFunctional
        +0.5520000000000000
          Object of type VWN1LCFunctional
        +0.4480000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         2.05 2.05
  NAO:                        0.00 0.00
  calc:                       1.99 1.99
    compute gradient:         0.74 0.74
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.73 0.73
        grad:                 0.73 0.73
          integrate:          0.70 0.70
          two-body:           0.01 0.01
            contribution:     0.00 0.00
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.00 0.00
    vector:                   1.26 1.26
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   1.21 1.22
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            1.20 1.21
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.01 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.06 0.05
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Tue Feb 21 01:12:14 2006

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2okmlypsto3gc2v.qci0000644001335200001440000000116710406111423023703 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
b3lyp
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2opbe6311gssc1.in0000644001335200001440000000306310250460741023034 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "PBE"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2opbe6311gssc1.out0000644001335200001440000002325210250460741023237 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:15:28 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2opbe6311gssc1
    restart_file  = clscf_h2opbe6311gssc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             7
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            30
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222255377
  iter     1 energy =  -76.0043114419 delta = 9.87360e-02
  Total integration points = 11317
  Integrated electron density error = -0.000004593039
  iter     2 energy =  -76.3440985172 delta = 4.82603e-02
  Total integration points = 11317
  Integrated electron density error = -0.000011171779
  iter     3 energy =  -76.3312503758 delta = 1.45645e-02
  Total integration points = 11317
  Integrated electron density error = -0.000007336099
  iter     4 energy =  -76.3590552845 delta = 8.24723e-03
  Total integration points = 46071
  Integrated electron density error = 0.000000535297
  iter     5 energy =  -76.3593016300 delta = 7.16582e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000535025
  iter     6 energy =  -76.3593116056 delta = 1.41184e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000534905
  iter     7 energy =  -76.3593116131 delta = 5.30429e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000534910
  iter     8 energy =  -76.3593116137 delta = 1.21448e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000534913
  iter     9 energy =  -76.3593116137 delta = 9.00844e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000534913
  iter    10 energy =  -76.3593116137 delta = 1.28309e-08

  HOMO is     5   A =  -0.235403
  LUMO is     6   A =   0.014246

  total scf energy =  -76.3593116137

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000535140
  Total Gradient:
       1   O   0.0000000002   0.0000000009  -0.0217458192
       2   H   0.0000014101  -0.0000000009   0.0108729097
       3   H  -0.0000014103  -0.0000000000   0.0108729095

  Value of the MolecularEnergy:  -76.3593116137


  Gradient of the MolecularEnergy:
      1    0.0171766092
      2    0.0065737896

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 1.067183e-09 (1.000000e-08) (computed)
      gradient_accuracy = 1.067183e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990     0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.887291  3.740663  5.140168  0.006460
        2    H    0.443646  0.553289  0.003065
        3    H    0.443646  0.553289  0.003065

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 5 ]

    Functional:
      Standard Density Functional: PBE
      Sum of Functionals:
        +1.0000000000000000
          Object of type PBEXFunctional
        +1.0000000000000000
          Object of type PBECFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2opbe6311gssc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         24.22 30.52
  NAO:                         0.01  0.01
  calc:                       24.07 30.37
    compute gradient:         11.38 13.66
      nuc rep:                 0.00  0.00
      one electron gradient:   0.02  0.02
      overlap gradient:        0.00  0.01
      two electron gradient:  11.36 13.63
        grad:                 11.36 13.63
          integrate:          10.87 13.11
          two-body:            0.26  0.29
            contribution:      0.15  0.19
              start thread:    0.15  0.15
              stop thread:     0.00  0.04
            setup:             0.11  0.10
    vector:                   12.69 16.71
      density:                 0.01  0.00
      evals:                   0.01  0.02
      extrap:                  0.00  0.02
      fock:                   12.37 16.37
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:            12.14 16.15
        local data:            0.00  0.00
        setup:                 0.00  0.00
        start thread:          0.21  0.19
        stop thread:           0.00  0.02
        sum:                   0.00  0.00
        symm:                  0.00  0.00
      vector:                  0.02  0.02
        density:               0.00  0.00
        evals:                 0.00  0.00
        extrap:                0.01  0.00
        fock:                  0.00  0.01
          accum:               0.00  0.00
          ao_gmat:             0.00  0.01
            start thread:      0.00  0.00
            stop thread:       0.00  0.00
          init pmax:           0.00  0.00
          local data:          0.00  0.00
          setup:               0.00  0.00
          sum:                 0.00  0.00
          symm:                0.00  0.00
  input:                       0.14  0.14

  End Time: Sat Apr  6 13:15:58 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2opbe6311gssc1.qci0000644001335200001440000000116610250460741023204 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
pbe
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2opbe6311gssc2v.in0000644001335200001440000000306410250460741023224 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "PBE"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2opbe6311gssc2v.out0000644001335200001440000002334410250460741023430 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:15:58 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 0 1 1 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2opbe6311gssc2v
    restart_file  = clscf_h2opbe6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222256213
  iter     1 energy =  -76.0043114419 delta = 9.87876e-02
  Total integration points = 11317
  Integrated electron density error = -0.000004593039
  iter     2 energy =  -76.3440985183 delta = 4.82751e-02
  Total integration points = 11317
  Integrated electron density error = -0.000011171824
  iter     3 energy =  -76.3312496986 delta = 1.45969e-02
  Total integration points = 11317
  Integrated electron density error = -0.000007335994
  iter     4 energy =  -76.3590551802 delta = 8.25691e-03
  Total integration points = 46071
  Integrated electron density error = 0.000000535313
  iter     5 energy =  -76.3593016254 delta = 7.24488e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000535038
  iter     6 energy =  -76.3593116056 delta = 1.43865e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000534905
  iter     7 energy =  -76.3593116131 delta = 5.35758e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000534910
  iter     8 energy =  -76.3593116137 delta = 1.21625e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000534913
  iter     9 energy =  -76.3593116137 delta = 9.09286e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000534913
  iter    10 energy =  -76.3593116137 delta = 1.03211e-08

  HOMO is     1  B2 =  -0.235403
  LUMO is     4  A1 =   0.014246

  total scf energy =  -76.3593116137

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000535141
  Total Gradient:
       1   O   0.0000000001   0.0000000009  -0.0217458192
       2   H   0.0000014101  -0.0000000009   0.0108729097
       3   H  -0.0000014102  -0.0000000000   0.0108729095

  Value of the MolecularEnergy:  -76.3593116137


  Gradient of the MolecularEnergy:
      1    0.0171766092
      2    0.0065737895

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 9.139411e-10 (1.000000e-08) (computed)
      gradient_accuracy = 9.139411e-08 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.887291  3.740663  5.140168  0.006460
        2    H    0.443646  0.553289  0.003065
        3    H    0.443646  0.553289  0.003065

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: PBE
      Sum of Functionals:
        +1.0000000000000000
          Object of type PBEXFunctional
        +1.0000000000000000
          Object of type PBECFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2opbe6311gssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         24.31 30.61
  NAO:                         0.03  0.03
  calc:                       24.07 30.35
    compute gradient:         11.33 13.60
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.02
      overlap gradient:        0.01  0.01
      two electron gradient:  11.29 13.56
        grad:                 11.29 13.56
          integrate:          10.88 13.12
          two-body:            0.18  0.20
            contribution:      0.08  0.10
              start thread:    0.08  0.08
              stop thread:     0.00  0.02
            setup:             0.10  0.11
    vector:                   12.74 16.76
      density:                 0.00  0.00
      evals:                   0.00  0.01
      extrap:                  0.03  0.02
      fock:                   12.46 16.47
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:            12.16 16.17
        local data:            0.00  0.00
        setup:                 0.06  0.04
        start thread:          0.10  0.12
        stop thread:           0.00  0.02
        sum:                   0.00  0.00
        symm:                  0.03  0.04
  input:                       0.21  0.22
    vector:                    0.03  0.04
      density:                 0.01  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.01
      fock:                    0.02  0.02
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.01
          start thread:        0.00  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.01  0.01
        sum:                   0.00  0.00
        symm:                  0.00  0.01

  End Time: Sat Apr  6 13:16:29 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2opbe6311gssc2v.qci0000644001335200001440000000116710250460741023374 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
pbe
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2opbesto3gc1.in0000644001335200001440000000306110250460741022762 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "PBE"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2opbesto3gc1.out0000644001335200001440000002202410250460741023163 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:16:29 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2opbesto3gc1
    restart_file  = clscf_h2opbesto3gc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309377
  iter     1 energy =  -75.2220901257 delta = 7.72168e-01
  Total integration points = 11317
  Integrated electron density error = 0.000020161937
  iter     2 energy =  -75.2228434507 delta = 1.90804e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020276409
  iter     3 energy =  -75.2228498225 delta = 4.68812e-03
  Total integration points = 11317
  Integrated electron density error = 0.000020228458
  iter     4 energy =  -75.2228707770 delta = 1.96046e-03
  Total integration points = 46071
  Integrated electron density error = 0.000001555317
  iter     5 energy =  -75.2228685714 delta = 3.26924e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555317
  iter     6 energy =  -75.2228685715 delta = 4.27572e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555311
  iter     7 energy =  -75.2228685715 delta = 9.63898e-08
  Total integration points = 46071
  Integrated electron density error = 0.000001555311
  iter     8 energy =  -75.2228685715 delta = 1.17300e-08

  HOMO is     5   A =  -0.062013
  LUMO is     6   A =   0.300503

  total scf energy =  -75.2228685715

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001555473
  Total Gradient:
       1   O  -0.0000000004  -0.0000000246  -0.1261640088
       2   H  -0.0430499027   0.0000000123   0.0630820045
       3   H   0.0430499031   0.0000000122   0.0630820043

  Value of the MolecularEnergy:  -75.2228685715


  Gradient of the MolecularEnergy:
      1    0.1085235553
      2   -0.0283936523

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 1.646185e-10 (1.000000e-08) (computed)
      gradient_accuracy = 1.646185e-08 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990     0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.400756  3.753407  4.647349
        2    H    0.200378  0.799622
        3    H    0.200378  0.799622

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 5 ]

    Functional:
      Standard Density Functional: PBE
      Sum of Functionals:
        +1.0000000000000000
          Object of type PBEXFunctional
        +1.0000000000000000
          Object of type PBECFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2opbesto3gc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         5.82 6.89
  NAO:                        0.00 0.00
  calc:                       5.69 6.76
    compute gradient:         1.77 2.10
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  1.76 2.09
        grad:                 1.76 2.09
          integrate:          1.61 1.93
          two-body:           0.03 0.03
            contribution:     0.01 0.01
              start thread:   0.01 0.01
              stop thread:    0.00 0.00
            setup:            0.02 0.02
    vector:                   3.91 4.65
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   3.75 4.48
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            3.74 4.47
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.01 0.00
        fock:                 0.00 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.01
            start thread:     0.00 0.01
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.13 0.13

  End Time: Sat Apr  6 13:16:36 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2opbesto3gc1.qci0000644001335200001440000000116410250460741023132 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
pbe
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2opbesto3gc2v.in0000644001335200001440000000306210250460741023152 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "PBE"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2opbesto3gc2v.out0000644001335200001440000002213610250460741023356 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:16:36 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2opbesto3gc2v
    restart_file  = clscf_h2opbesto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309377
  iter     1 energy =  -75.2220901258 delta = 7.73012e-01
  Total integration points = 11317
  Integrated electron density error = 0.000020161979
  iter     2 energy =  -75.2228434508 delta = 1.92594e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020276435
  iter     3 energy =  -75.2228498025 delta = 4.69048e-03
  Total integration points = 11317
  Integrated electron density error = 0.000020228445
  iter     4 energy =  -75.2228707771 delta = 1.96540e-03
  Total integration points = 46071
  Integrated electron density error = 0.000001555317
  iter     5 energy =  -75.2228685714 delta = 3.17002e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555317
  iter     6 energy =  -75.2228685714 delta = 4.66403e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555311
  iter     7 energy =  -75.2228685715 delta = 9.57983e-08
  Total integration points = 46071
  Integrated electron density error = 0.000001555311
  iter     8 energy =  -75.2228685715 delta = 1.13280e-08

  HOMO is     1  B2 =  -0.062013
  LUMO is     4  A1 =   0.300503

  total scf energy =  -75.2228685715

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001555473
  Total Gradient:
       1   O  -0.0000000005  -0.0000000246  -0.1261640088
       2   H  -0.0430499027   0.0000000123   0.0630820045
       3   H   0.0430499032   0.0000000122   0.0630820043

  Value of the MolecularEnergy:  -75.2228685715


  Gradient of the MolecularEnergy:
      1    0.1085235553
      2   -0.0283936523

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 1.497938e-10 (1.000000e-08) (computed)
      gradient_accuracy = 1.497938e-08 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.400756  3.753407  4.647349
        2    H    0.200378  0.799622
        3    H    0.200378  0.799622

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: PBE
      Sum of Functionals:
        +1.0000000000000000
          Object of type PBEXFunctional
        +1.0000000000000000
          Object of type PBECFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2opbesto3gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         5.90 6.97
  NAO:                        0.01 0.01
  calc:                       5.71 6.78
    compute gradient:         1.78 2.10
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  1.77 2.09
        grad:                 1.77 2.09
          integrate:          1.61 1.93
          two-body:           0.03 0.03
            contribution:     0.01 0.01
              start thread:   0.01 0.00
              stop thread:    0.00 0.00
            setup:            0.02 0.02
    vector:                   3.93 4.68
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   3.77 4.52
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            3.74 4.47
        local data:           0.00 0.00
        setup:                0.01 0.01
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.18 0.18
    vector:                   0.04 0.04
      density:                0.02 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sat Apr  6 13:16:43 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2opbesto3gc2v.qci0000644001335200001440000000116510250460741023322 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
pbe
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2opw916311gssc1.in0000644001335200001440000000306410250460741023067 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "PW91"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2opw916311gssc1.out0000644001335200001440000002326010250460741023270 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:16:43 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2opw916311gssc1
    restart_file  = clscf_h2opw916311gssc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             7
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            30
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222255377
  iter     1 energy =  -76.0596543919 delta = 9.87360e-02
  Total integration points = 11317
  Integrated electron density error = -0.000004930072
  iter     2 energy =  -76.4034596399 delta = 4.80001e-02
  Total integration points = 11317
  Integrated electron density error = -0.000010983737
  iter     3 energy =  -76.3928234738 delta = 1.36185e-02
  Total integration points = 11317
  Integrated electron density error = -0.000007384901
  iter     4 energy =  -76.4168203766 delta = 7.75463e-03
  Total integration points = 46071
  Integrated electron density error = 0.000000540750
  iter     5 energy =  -76.4170717719 delta = 7.47534e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000540442
  iter     6 energy =  -76.4170823554 delta = 1.43252e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000540289
  iter     7 energy =  -76.4170823612 delta = 5.36401e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000540292
  iter     8 energy =  -76.4170823614 delta = 8.72160e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000540294
  iter     9 energy =  -76.4170823614 delta = 1.71218e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000540294
  iter    10 energy =  -76.4170823614 delta = 1.50654e-08

  HOMO is     5   A =  -0.238037
  LUMO is     6   A =   0.009607

  total scf energy =  -76.4170823614

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000540562
  Total Gradient:
       1   O  -0.0000000000   0.0000000010  -0.0204694277
       2   H   0.0006454399  -0.0000000005   0.0102347138
       3   H  -0.0006454399  -0.0000000005   0.0102347138

  Value of the MolecularEnergy:  -76.4170823614


  Gradient of the MolecularEnergy:
      1    0.0160357390
      2    0.0071832150

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 1.395473e-09 (1.000000e-08) (computed)
      gradient_accuracy = 1.395473e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990     0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.888367  3.740576  5.141340  0.006451
        2    H    0.444183  0.552769  0.003048
        3    H    0.444183  0.552769  0.003048

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 5 ]

    Functional:
      Standard Density Functional: PW91
      Sum of Functionals:
        +1.0000000000000000
          Object of type PW91XFunctional
        +1.0000000000000000
          Object of type PW91CFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2opw916311gssc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         26.21 32.83
  NAO:                         0.01  0.01
  calc:                       26.06 32.67
    compute gradient:         11.60 14.01
      nuc rep:                 0.00  0.00
      one electron gradient:   0.02  0.02
      overlap gradient:        0.00  0.01
      two electron gradient:  11.58 13.98
        grad:                 11.58 13.98
          integrate:          11.09 13.46
          two-body:            0.26  0.29
            contribution:      0.15  0.19
              start thread:    0.15  0.15
              stop thread:     0.00  0.04
            setup:             0.11  0.10
    vector:                   14.46 18.66
      density:                 0.01  0.00
      evals:                   0.00  0.02
      extrap:                  0.04  0.02
      fock:                   14.11 18.33
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:            13.91 18.10
        local data:            0.00  0.00
        setup:                 0.00  0.00
        start thread:          0.17  0.19
        stop thread:           0.00  0.03
        sum:                   0.00  0.00
        symm:                  0.01  0.00
      vector:                  0.03  0.02
        density:               0.00  0.00
        evals:                 0.00  0.00
        extrap:                0.00  0.00
        fock:                  0.02  0.01
          accum:               0.00  0.00
          ao_gmat:             0.02  0.01
            start thread:      0.01  0.00
            stop thread:       0.00  0.00
          init pmax:           0.00  0.00
          local data:          0.00  0.00
          setup:               0.00  0.00
          sum:                 0.00  0.00
          symm:                0.00  0.00
  input:                       0.14  0.14

  End Time: Sat Apr  6 13:17:16 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2opw916311gssc1.qci0000644001335200001440000000116710250460741023237 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
pw91
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2opw916311gssc2v.in0000644001335200001440000000306510250460741023257 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "PW91"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2opw916311gssc2v.out0000644001335200001440000002335210250460741023461 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:17:16 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 0 1 1 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2opw916311gssc2v
    restart_file  = clscf_h2opw916311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222256213
  iter     1 energy =  -76.0596543919 delta = 9.87876e-02
  Total integration points = 11317
  Integrated electron density error = -0.000004930072
  iter     2 energy =  -76.4034596402 delta = 4.80155e-02
  Total integration points = 11317
  Integrated electron density error = -0.000010983779
  iter     3 energy =  -76.3928228953 delta = 1.36516e-02
  Total integration points = 11317
  Integrated electron density error = -0.000007384793
  iter     4 energy =  -76.4168202629 delta = 7.76415e-03
  Total integration points = 46071
  Integrated electron density error = 0.000000540748
  iter     5 energy =  -76.4170717659 delta = 7.54931e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000540429
  iter     6 energy =  -76.4170823554 delta = 1.45797e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000540288
  iter     7 energy =  -76.4170823612 delta = 5.40687e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000540291
  iter     8 energy =  -76.4170823614 delta = 8.72973e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000540294
  iter     9 energy =  -76.4170823614 delta = 1.72089e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000540294
  iter    10 energy =  -76.4170823614 delta = 1.45527e-08

  HOMO is     1  B2 =  -0.238037
  LUMO is     4  A1 =   0.009607

  total scf energy =  -76.4170823614

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000540562
  Total Gradient:
       1   O   0.0000000000   0.0000000010  -0.0204694279
       2   H   0.0006454397  -0.0000000005   0.0102347140
       3   H  -0.0006454397  -0.0000000005   0.0102347140

  Value of the MolecularEnergy:  -76.4170823614


  Gradient of the MolecularEnergy:
      1    0.0160357392
      2    0.0071832148

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 9.731856e-10 (1.000000e-08) (computed)
      gradient_accuracy = 9.731856e-08 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.888367  3.740576  5.141340  0.006451
        2    H    0.444183  0.552769  0.003048
        3    H    0.444183  0.552769  0.003048

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: PW91
      Sum of Functionals:
        +1.0000000000000000
          Object of type PW91XFunctional
        +1.0000000000000000
          Object of type PW91CFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2opw916311gssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         26.31 32.84
  NAO:                         0.03  0.03
  calc:                       26.06 32.59
    compute gradient:         11.62 13.91
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.02
      overlap gradient:        0.01  0.01
      two electron gradient:  11.58 13.88
        grad:                 11.58 13.88
          integrate:          11.17 13.44
          two-body:            0.17  0.21
            contribution:      0.07  0.10
              start thread:    0.07  0.08
              stop thread:     0.00  0.02
            setup:             0.10  0.11
    vector:                   14.44 18.67
      density:                 0.00  0.00
      evals:                   0.00  0.01
      extrap:                  0.01  0.02
      fock:                   14.18 18.39
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:            13.87 18.09
        local data:            0.00  0.00
        setup:                 0.07  0.04
        start thread:          0.10  0.11
        stop thread:           0.00  0.02
        sum:                   0.00  0.00
        symm:                  0.06  0.04
  input:                       0.22  0.22
    vector:                    0.04  0.04
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.01  0.01
      fock:                    0.03  0.02
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.01
          start thread:        0.00  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.00  0.01
        sum:                   0.00  0.00
        symm:                  0.03  0.01

  End Time: Sat Apr  6 13:17:48 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2opw916311gssc2v.qci0000644001335200001440000000117010250460741023420 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
pw91
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2opw91sto3gc1.in0000644001335200001440000000306210250460741023015 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "PW91"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2opw91sto3gc1.out0000644001335200001440000002161110250460741023216 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:17:49 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2opw91sto3gc1
    restart_file  = clscf_h2opw91sto3gc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309377
  iter     1 energy =  -75.2759870834 delta = 7.72168e-01
  Total integration points = 11317
  Integrated electron density error = 0.000020183086
  iter     2 energy =  -75.2765338203 delta = 1.84223e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020274719
  iter     3 energy =  -75.2765378517 delta = 3.76929e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000621977
  iter     4 energy =  -75.2765412039 delta = 1.55839e-03
  Total integration points = 46071
  Integrated electron density error = 0.000001555307
  iter     5 energy =  -75.2765439920 delta = 3.55706e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555301
  iter     6 energy =  -75.2765439920 delta = 2.20920e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555301
  iter     7 energy =  -75.2765439920 delta = 6.57811e-08

  HOMO is     5   A =  -0.066245
  LUMO is     6   A =   0.296433

  total scf energy =  -75.2765439920

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001555464
  Total Gradient:
       1   O  -0.0000000002  -0.0000000138  -0.1256037830
       2   H  -0.0430292874   0.0000000069   0.0628018916
       3   H   0.0430292876   0.0000000069   0.0628018914

  Value of the MolecularEnergy:  -75.2765439920


  Gradient of the MolecularEnergy:
      1    0.1080767897
      2   -0.0285310983

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 8.256653e-09 (1.000000e-08) (computed)
      gradient_accuracy = 8.256653e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990     0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.402521  3.753536  4.648985
        2    H    0.201260  0.798740
        3    H    0.201260  0.798740

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 5 ]

    Functional:
      Standard Density Functional: PW91
      Sum of Functionals:
        +1.0000000000000000
          Object of type PW91XFunctional
        +1.0000000000000000
          Object of type PW91CFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2opw91sto3gc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         6.63 7.66
  NAO:                        0.01 0.00
  calc:                       6.49 7.53
    compute gradient:         2.04 2.38
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  2.04 2.38
        grad:                 2.04 2.38
          integrate:          1.88 2.22
          two-body:           0.03 0.03
            contribution:     0.01 0.01
              start thread:   0.01 0.01
              stop thread:    0.00 0.00
            setup:            0.02 0.02
    vector:                   4.45 5.14
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   4.27 4.97
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            4.26 4.96
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.01 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.01 0.01
          accum:              0.00 0.00
          ao_gmat:            0.01 0.01
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.13 0.13

  End Time: Sat Apr  6 13:17:56 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2opw91sto3gc1.qci0000644001335200001440000000116510250460741023165 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
pw91
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2opw91sto3gc2v.in0000644001335200001440000000306310250460741023205 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "PW91"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2opw91sto3gc2v.out0000644001335200001440000002172310250460741023411 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:17:56 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2opw91sto3gc2v
    restart_file  = clscf_h2opw91sto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309377
  iter     1 energy =  -75.2759870835 delta = 7.73012e-01
  Total integration points = 11317
  Integrated electron density error = 0.000020184557
  iter     2 energy =  -75.2765338203 delta = 1.85969e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020276206
  iter     3 energy =  -75.2765378395 delta = 3.77160e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000621976
  iter     4 energy =  -75.2765412039 delta = 1.56358e-03
  Total integration points = 46071
  Integrated electron density error = 0.000001555307
  iter     5 energy =  -75.2765439920 delta = 3.43926e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555301
  iter     6 energy =  -75.2765439920 delta = 2.55340e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555301
  iter     7 energy =  -75.2765439920 delta = 6.90804e-08

  HOMO is     1  B2 =  -0.066245
  LUMO is     4  A1 =   0.296433

  total scf energy =  -75.2765439920

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001555464
  Total Gradient:
       1   O  -0.0000000003  -0.0000000138  -0.1256037830
       2   H  -0.0430292874   0.0000000069   0.0628018916
       3   H   0.0430292876   0.0000000069   0.0628018914

  Value of the MolecularEnergy:  -75.2765439920


  Gradient of the MolecularEnergy:
      1    0.1080767897
      2   -0.0285310983

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 8.376600e-09 (1.000000e-08) (computed)
      gradient_accuracy = 8.376600e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.402521  3.753536  4.648985
        2    H    0.201260  0.798740
        3    H    0.201260  0.798740

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: PW91
      Sum of Functionals:
        +1.0000000000000000
          Object of type PW91XFunctional
        +1.0000000000000000
          Object of type PW91CFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2opw91sto3gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         6.70 7.76
  NAO:                        0.01 0.01
  calc:                       6.51 7.56
    compute gradient:         2.04 2.40
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  2.04 2.39
        grad:                 2.04 2.39
          integrate:          1.88 2.23
          two-body:           0.03 0.03
            contribution:     0.00 0.01
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.03 0.02
    vector:                   4.46 5.16
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   4.31 5.01
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            4.27 4.97
        local data:           0.00 0.00
        setup:                0.00 0.01
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.18 0.18
    vector:                   0.04 0.04
      density:                0.01 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.01
      fock:                   0.00 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sat Apr  6 13:18:04 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2opw91sto3gc2v.qci0000644001335200001440000000116610250460741023355 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
pw91
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ospz816311gssc1.in0000644001335200001440000000306510250460741023255 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "SPZ81"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ospz816311gssc1.out0000644001335200001440000002271310250460741023457 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:18:04 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2ospz816311gssc1
    restart_file  = clscf_h2ospz816311gssc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             7
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            30
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222255377
  iter     1 energy =  -75.5001828638 delta = 9.87360e-02
  Total integration points = 11317
  Integrated electron density error = -0.000003741913
  iter     2 energy =  -75.8644494212 delta = 4.97597e-02
  Total integration points = 11317
  Integrated electron density error = -0.000010511392
  iter     3 energy =  -75.8517721549 delta = 1.44589e-02
  Total integration points = 11317
  Integrated electron density error = -0.000006628854
  iter     4 energy =  -75.8787014334 delta = 8.20022e-03
  Total integration points = 46071
  Integrated electron density error = 0.000000533524
  iter     5 energy =  -75.8790406722 delta = 7.93041e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000533305
  iter     6 energy =  -75.8790500561 delta = 1.38383e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000533153
  iter     7 energy =  -75.8790501008 delta = 1.03095e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000533163
  iter     8 energy =  -75.8790501032 delta = 2.37069e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000533164
  iter     9 energy =  -75.8790501032 delta = 8.91183e-08

  HOMO is     5   A =  -0.240448
  LUMO is     6   A =   0.012823

  total scf energy =  -75.8790501032

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000533372
  Total Gradient:
       1   O   0.0000000000   0.0000000000  -0.0206807209
       2   H  -0.0022596417   0.0000000000   0.0103403605
       3   H   0.0022596417  -0.0000000000   0.0103403605

  Value of the MolecularEnergy:  -75.8790501032


  Gradient of the MolecularEnergy:
      1    0.0168010202
      2    0.0027581465

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.915359e-09 (1.000000e-08) (computed)
      gradient_accuracy = 6.915359e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990     0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.913078  3.737332  5.169040  0.006706
        2    H    0.456539  0.540366  0.003095
        3    H    0.456539  0.540366  0.003095

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 5 ]

    Functional:
      Standard Density Functional: SPZ81
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type PZ81LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2ospz816311gssc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         6.56 7.26
  NAO:                        0.01 0.01
  calc:                       6.42 7.11
    compute gradient:         2.39 2.74
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.00 0.01
      two electron gradient:  2.37 2.72
        grad:                 2.37 2.72
          integrate:          1.88 2.20
          two-body:           0.26 0.29
            contribution:     0.15 0.19
              start thread:   0.15 0.15
              stop thread:    0.00 0.04
            setup:            0.11 0.10
    vector:                   4.03 4.36
      density:                0.00 0.00
      evals:                  0.03 0.02
      extrap:                 0.02 0.02
      fock:                   3.68 4.03
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            3.48 3.82
        local data:           0.02 0.00
        setup:                0.00 0.00
        start thread:         0.18 0.17
        stop thread:          0.00 0.02
        sum:                  0.00 0.00
        symm:                 0.00 0.00
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.01 0.00
        extrap:               0.00 0.00
        fock:                 0.01 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.01
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.13 0.14

  End Time: Sat Apr  6 13:18:11 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ospz816311gssc1.qci0000644001335200001440000000117010250460742023417 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
spz81
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ospz816311gssc2v.in0000644001335200001440000000306610250460742023446 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "SPZ81"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ospz816311gssc2v.out0000644001335200001440000002300510250460742023642 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:18:11 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 0 1 1 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2ospz816311gssc2v
    restart_file  = clscf_h2ospz816311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222256213
  iter     1 energy =  -75.5001828637 delta = 9.87876e-02
  Total integration points = 11317
  Integrated electron density error = -0.000003741913
  iter     2 energy =  -75.8644494221 delta = 4.97726e-02
  Total integration points = 11317
  Integrated electron density error = -0.000010511429
  iter     3 energy =  -75.8517716494 delta = 1.44926e-02
  Total integration points = 11317
  Integrated electron density error = -0.000006628737
  iter     4 energy =  -75.8787012825 delta = 8.21059e-03
  Total integration points = 46071
  Integrated electron density error = 0.000000533523
  iter     5 energy =  -75.8790406715 delta = 7.99045e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000533308
  iter     6 energy =  -75.8790500561 delta = 1.41087e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000533153
  iter     7 energy =  -75.8790501008 delta = 1.03935e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000533163
  iter     8 energy =  -75.8790501032 delta = 2.37750e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000533164
  iter     9 energy =  -75.8790501032 delta = 8.97464e-08

  HOMO is     1  B2 =  -0.240448
  LUMO is     4  A1 =   0.012823

  total scf energy =  -75.8790501032

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000533372
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0206807209
       2   H  -0.0022596417   0.0000000000   0.0103403605
       3   H   0.0022596417  -0.0000000000   0.0103403605

  Value of the MolecularEnergy:  -75.8790501032


  Gradient of the MolecularEnergy:
      1    0.0168010202
      2    0.0027581465

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.929287e-09 (1.000000e-08) (computed)
      gradient_accuracy = 6.929287e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.913078  3.737332  5.169040  0.006706
        2    H    0.456539  0.540366  0.003095
        3    H    0.456539  0.540366  0.003095

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: SPZ81
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type PZ81LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2ospz816311gssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         6.58 7.33
  NAO:                        0.03 0.03
  calc:                       6.32 7.07
    compute gradient:         2.32 2.66
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  2.28 2.63
        grad:                 2.28 2.63
          integrate:          1.87 2.19
          two-body:           0.18 0.20
            contribution:     0.08 0.10
              start thread:   0.08 0.08
              stop thread:    0.00 0.02
            setup:            0.10 0.10
    vector:                   4.00 4.41
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.03 0.02
      fock:                   3.72 4.12
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            3.50 3.84
        local data:           0.00 0.00
        setup:                0.02 0.03
        start thread:         0.08 0.10
        stop thread:          0.00 0.02
        sum:                  0.00 0.00
        symm:                 0.04 0.04
  input:                      0.23 0.22
    vector:                   0.05 0.04
      density:                0.01 0.00
      evals:                  0.01 0.00
      extrap:                 0.02 0.01
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sat Apr  6 13:18:19 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ospz816311gssc2v.qci0000644001335200001440000000117110250460742023607 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
spz81
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ospz81sto3gc1.in0000644001335200001440000000306310250460742023204 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "SPZ81"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ospz81sto3gc1.out0000644001335200001440000002204410250460742023405 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:18:19 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2ospz81sto3gc1
    restart_file  = clscf_h2ospz81sto3gc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309377
  iter     1 energy =  -74.7244402869 delta = 7.72168e-01
  Total integration points = 24639
  Integrated electron density error = -0.000000641212
  iter     2 energy =  -74.7248267669 delta = 9.77342e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000638398
  iter     3 energy =  -74.7248287794 delta = 4.43630e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000639344
  iter     4 energy =  -74.7248584356 delta = 2.35148e-03
  Total integration points = 46071
  Integrated electron density error = 0.000001552873
  iter     5 energy =  -74.7248546936 delta = 4.99744e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001552870
  iter     6 energy =  -74.7248546936 delta = 7.26311e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001552870
  iter     7 energy =  -74.7248546936 delta = 2.07232e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001552870
  iter     8 energy =  -74.7248546936 delta = 3.02730e-08

  HOMO is     5   A =  -0.053308
  LUMO is     6   A =   0.308038

  total scf energy =  -74.7248546936

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001553019
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1166322590
       2   H  -0.0401203279   0.0000000000   0.0583161295
       3   H   0.0401203279   0.0000000000   0.0583161295

  Value of the MolecularEnergy:  -74.7248546936


  Gradient of the MolecularEnergy:
      1    0.1003910530
      2   -0.0267473888

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.558958e-11 (1.000000e-08) (computed)
      gradient_accuracy = 5.558958e-09 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990     0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.417930  3.744691  4.673239
        2    H    0.208965  0.791035
        3    H    0.208965  0.791035

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 5 ]

    Functional:
      Standard Density Functional: SPZ81
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type PZ81LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2ospz81sto3gc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         2.46 2.81
  NAO:                        0.00 0.00
  calc:                       2.33 2.68
    compute gradient:         0.79 0.92
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.78 0.91
        grad:                 0.78 0.91
          integrate:          0.63 0.75
          two-body:           0.02 0.03
            contribution:     0.00 0.01
              start thread:   0.00 0.01
              stop thread:    0.00 0.00
            setup:            0.02 0.02
    vector:                   1.54 1.76
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   1.38 1.59
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            1.37 1.58
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.01 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.01 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.01
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.13 0.13

  End Time: Sat Apr  6 13:18:22 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ospz81sto3gc1.qci0000644001335200001440000000116610250460742023354 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
spz81
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ospz81sto3gc2v.in0000644001335200001440000000306410250460742023374 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "SPZ81"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ospz81sto3gc2v.out0000644001335200001440000002215310250460742023575 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:18:22 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2ospz81sto3gc2v
    restart_file  = clscf_h2ospz81sto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309377
  iter     1 energy =  -74.7244402870 delta = 7.73012e-01
  Total integration points = 11317
  Integrated electron density error = 0.000020450294
  iter     2 energy =  -74.7248354215 delta = 1.02032e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020344788
  iter     3 energy =  -74.7248375168 delta = 4.44173e-03
  Total integration points = 11317
  Integrated electron density error = 0.000020401975
  iter     4 energy =  -74.7248671030 delta = 2.35029e-03
  Total integration points = 46071
  Integrated electron density error = 0.000001552873
  iter     5 energy =  -74.7248546935 delta = 5.21746e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001552871
  iter     6 energy =  -74.7248546936 delta = 3.42345e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001552870
  iter     7 energy =  -74.7248546936 delta = 8.98095e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001552870
  iter     8 energy =  -74.7248546936 delta = 5.87770e-08

  HOMO is     1  B2 =  -0.053308
  LUMO is     4  A1 =   0.308038

  total scf energy =  -74.7248546936

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001553019
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1166322590
       2   H  -0.0401203279   0.0000000000   0.0583161295
       3   H   0.0401203279   0.0000000000   0.0583161295

  Value of the MolecularEnergy:  -74.7248546936


  Gradient of the MolecularEnergy:
      1    0.1003910530
      2   -0.0267473888

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 3.004411e-11 (1.000000e-08) (computed)
      gradient_accuracy = 3.004411e-09 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.417930  3.744691  4.673239
        2    H    0.208965  0.791035
        3    H    0.208965  0.791035

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: SPZ81
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type PZ81LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2ospz81sto3gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         2.38 2.66
  NAO:                        0.01 0.01
  calc:                       2.18 2.47
    compute gradient:         0.79 0.92
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.79 0.92
        grad:                 0.79 0.92
          integrate:          0.63 0.76
          two-body:           0.03 0.03
            contribution:     0.00 0.01
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.03 0.02
    vector:                   1.39 1.54
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.01
      fock:                   1.22 1.39
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            1.19 1.34
        local data:           0.00 0.00
        setup:                0.00 0.01
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.19 0.18
    vector:                   0.05 0.04
      density:                0.01 0.00
      evals:                  0.01 0.00
      extrap:                 0.02 0.01
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sat Apr  6 13:18:24 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2ospz81sto3gc2v.qci0000644001335200001440000000116710250460742023544 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
spz81
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2oxalpha6311gssc1.in0000644001335200001440000000306610250460742023547 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "XALPHA"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2oxalpha6311gssc1.out0000644001335200001440000002261710250460742023753 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:18:24 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2oxalpha6311gssc1
    restart_file  = clscf_h2oxalpha6311gssc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             7
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            30
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222255377
  iter     1 energy =  -75.2440043926 delta = 9.87360e-02
  Total integration points = 11317
  Integrated electron density error = -0.000003839424
  iter     2 energy =  -75.6110756917 delta = 4.97989e-02
  Total integration points = 11317
  Integrated electron density error = -0.000010408112
  iter     3 energy =  -75.5997279116 delta = 1.40056e-02
  Total integration points = 11317
  Integrated electron density error = -0.000006606682
  iter     4 energy =  -75.6244152801 delta = 8.02672e-03
  Total integration points = 46071
  Integrated electron density error = 0.000000539492
  iter     5 energy =  -75.6248013852 delta = 8.65016e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000539232
  iter     6 energy =  -75.6248115017 delta = 1.42841e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000539076
  iter     7 energy =  -75.6248115348 delta = 9.54756e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000539087
  iter     8 energy =  -75.6248115374 delta = 2.52205e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000539089
  iter     9 energy =  -75.6248115374 delta = 7.92831e-08

  HOMO is     5   A =  -0.206095
  LUMO is     6   A =   0.038008

  total scf energy =  -75.6248115374

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000539447
  Total Gradient:
       1   O   0.0000000000   0.0000000000  -0.0213849426
       2   H  -0.0026984886   0.0000000000   0.0106924713
       3   H   0.0026984886  -0.0000000000   0.0106924713

  Value of the MolecularEnergy:  -75.6248115374


  Gradient of the MolecularEnergy:
      1    0.0174476736
      2    0.0022928583

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.392988e-09 (1.000000e-08) (computed)
      gradient_accuracy = 6.392988e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990     0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.913444  3.738204  5.168532  0.006708
        2    H    0.456722  0.540219  0.003059
        3    H    0.456722  0.540219  0.003059

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 5 ]

    Functional:
      Standard Density Functional: XALPHA
      Sum of Functionals:
        +1.0000000000000000
          XalphaFunctional: alpha =   0.70000000
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2oxalpha6311gssc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         6.05 6.72
  NAO:                        0.01 0.01
  calc:                       5.90 6.57
    compute gradient:         2.26 2.66
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  2.23 2.63
        grad:                 2.23 2.63
          integrate:          1.76 2.12
          two-body:           0.25 0.29
            contribution:     0.15 0.19
              start thread:   0.15 0.15
              stop thread:    0.00 0.04
            setup:            0.10 0.10
    vector:                   3.63 3.91
      density:                0.01 0.00
      evals:                  0.00 0.02
      extrap:                 0.02 0.02
      fock:                   3.30 3.57
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            3.07 3.36
        local data:           0.01 0.00
        setup:                0.00 0.00
        start thread:         0.19 0.17
        stop thread:          0.00 0.02
        sum:                  0.00 0.00
        symm:                 0.01 0.00
      vector:                 0.03 0.02
        density:              0.01 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.01 0.01
          accum:              0.00 0.00
          ao_gmat:            0.01 0.01
            start thread:     0.01 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.14 0.14

  End Time: Sat Apr  6 13:18:31 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2oxalpha6311gssc1.qci0000644001335200001440000000117110250460742023710 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
xalpha
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2oxalpha6311gssc2v.in0000644001335200001440000000306710250460742023737 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "XALPHA"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2oxalpha6311gssc2v.out0000644001335200001440000002271110250460742024135 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:18:31 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 0 1 1 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2oxalpha6311gssc2v
    restart_file  = clscf_h2oxalpha6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222256213
  iter     1 energy =  -75.2440043925 delta = 9.87876e-02
  Total integration points = 11317
  Integrated electron density error = -0.000003839424
  iter     2 energy =  -75.6110756924 delta = 4.98138e-02
  Total integration points = 11317
  Integrated electron density error = -0.000010408149
  iter     3 energy =  -75.5997274273 delta = 1.40389e-02
  Total integration points = 11317
  Integrated electron density error = -0.000006606573
  iter     4 energy =  -75.6244151208 delta = 8.03705e-03
  Total integration points = 46071
  Integrated electron density error = 0.000000539523
  iter     5 energy =  -75.6248013845 delta = 8.70056e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000539231
  iter     6 energy =  -75.6248115017 delta = 1.45483e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000539076
  iter     7 energy =  -75.6248115348 delta = 9.63838e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000539087
  iter     8 energy =  -75.6248115374 delta = 2.52894e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000539089
  iter     9 energy =  -75.6248115374 delta = 7.98618e-08

  HOMO is     1  B2 =  -0.206095
  LUMO is     4  A1 =   0.038008

  total scf energy =  -75.6248115374

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000539447
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0213849426
       2   H  -0.0026984886   0.0000000000   0.0106924713
       3   H   0.0026984886  -0.0000000000   0.0106924713

  Value of the MolecularEnergy:  -75.6248115374


  Gradient of the MolecularEnergy:
      1    0.0174476736
      2    0.0022928583

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.408363e-09 (1.000000e-08) (computed)
      gradient_accuracy = 6.408363e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.913444  3.738204  5.168532  0.006708
        2    H    0.456722  0.540219  0.003059
        3    H    0.456722  0.540219  0.003059

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: XALPHA
      Sum of Functionals:
        +1.0000000000000000
          XalphaFunctional: alpha =   0.70000000
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2oxalpha6311gssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         6.13 6.77
  NAO:                        0.03 0.03
  calc:                       5.89 6.52
    compute gradient:         2.27 2.59
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  2.23 2.56
        grad:                 2.23 2.56
          integrate:          1.82 2.12
          two-body:           0.18 0.20
            contribution:     0.08 0.10
              start thread:   0.08 0.08
              stop thread:    0.00 0.02
            setup:            0.10 0.10
    vector:                   3.61 3.93
      density:                0.00 0.00
      evals:                  0.03 0.01
      extrap:                 0.03 0.02
      fock:                   3.29 3.64
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            3.09 3.37
        local data:           0.00 0.00
        setup:                0.00 0.03
        start thread:         0.10 0.11
        stop thread:          0.00 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.04
  input:                      0.21 0.22
    vector:                   0.03 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01

  End Time: Sat Apr  6 13:18:38 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2oxalpha6311gssc2v.qci0000644001335200001440000000117210250460742024100 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
xalpha
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2oxalphasto3gc1.in0000644001335200001440000000306410250460742023475 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "XALPHA"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2oxalphasto3gc1.out0000644001335200001440000002174510250460742023704 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:18:38 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2oxalphasto3gc1
    restart_file  = clscf_h2oxalphasto3gc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309377
  iter     1 energy =  -74.4671646473 delta = 7.72168e-01
  Total integration points = 11317
  Integrated electron density error = 0.000020465296
  iter     2 energy =  -74.4675374550 delta = 1.09824e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020332383
  iter     3 energy =  -74.4675434129 delta = 5.47366e-03
  Total integration points = 11317
  Integrated electron density error = 0.000020401857
  iter     4 energy =  -74.4675868258 delta = 2.84915e-03
  Total integration points = 46071
  Integrated electron density error = 0.000001553379
  iter     5 energy =  -74.4675681886 delta = 5.69187e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001553376
  iter     6 energy =  -74.4675681887 delta = 3.06182e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001553376
  iter     7 energy =  -74.4675681887 delta = 2.40002e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001553376
  iter     8 energy =  -74.4675681887 delta = 2.33192e-08

  HOMO is     5   A =  -0.019420
  LUMO is     6   A =   0.341158

  total scf energy =  -74.4675681887

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001553523
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1171336104
       2   H  -0.0405198784   0.0000000000   0.0585668052
       3   H   0.0405198784   0.0000000000   0.0585668052

  Value of the MolecularEnergy:  -74.4675681887


  Gradient of the MolecularEnergy:
      1    0.1008693661
      2   -0.0272132640

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 2.986624e-11 (1.000000e-08) (computed)
      gradient_accuracy = 2.986624e-09 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990     0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.420868  3.746633  4.674235
        2    H    0.210434  0.789566
        3    H    0.210434  0.789566

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 5 ]

    Functional:
      Standard Density Functional: XALPHA
      Sum of Functionals:
        +1.0000000000000000
          XalphaFunctional: alpha =   0.70000000
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2oxalphasto3gc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         1.90 2.13
  NAO:                        0.00 0.00
  calc:                       1.76 2.00
    compute gradient:         0.73 0.84
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.72 0.84
        grad:                 0.72 0.84
          integrate:          0.56 0.68
          two-body:           0.03 0.03
            contribution:     0.01 0.01
              start thread:   0.01 0.01
              stop thread:    0.00 0.00
            setup:            0.02 0.02
    vector:                   1.03 1.15
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.85 0.98
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            0.85 0.97
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
      vector:                 0.03 0.02
        density:              0.00 0.00
        evals:                0.01 0.00
        extrap:               0.00 0.00
        fock:                 0.01 0.01
          accum:              0.00 0.00
          ao_gmat:            0.01 0.01
            start thread:     0.01 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.13 0.13

  End Time: Sat Apr  6 13:18:40 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2oxalphasto3gc1.qci0000644001335200001440000000116710250460742023645 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
xalpha
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2oxalphasto3gc2v.in0000644001335200001440000000306510250460742023665 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: closed shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "XALPHA"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2oxalphasto3gc2v.out0000644001335200001440000002205710250460742024070 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:18:40 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = clscf_h2oxalphasto3gc2v
    restart_file  = clscf_h2oxalphasto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309377
  iter     1 energy =  -74.4671646473 delta = 7.73012e-01
  Total integration points = 11317
  Integrated electron density error = 0.000020465296
  iter     2 energy =  -74.4675374550 delta = 1.14181e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020334463
  iter     3 energy =  -74.4675436062 delta = 5.48080e-03
  Total integration points = 11317
  Integrated electron density error = 0.000020403844
  iter     4 energy =  -74.4675868249 delta = 2.84714e-03
  Total integration points = 46071
  Integrated electron density error = 0.000001553383
  iter     5 energy =  -74.4675681886 delta = 5.85236e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001553376
  iter     6 energy =  -74.4675681887 delta = 3.15468e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001553376
  iter     7 energy =  -74.4675681887 delta = 2.50560e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001553376
  iter     8 energy =  -74.4675681887 delta = 2.42862e-08

  HOMO is     1  B2 =  -0.019420
  LUMO is     4  A1 =   0.341158

  total scf energy =  -74.4675681887

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001553523
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1171336104
       2   H  -0.0405198784   0.0000000000   0.0585668052
       3   H   0.0405198784   0.0000000000   0.0585668052

  Value of the MolecularEnergy:  -74.4675681887


  Gradient of the MolecularEnergy:
      1    0.1008693661
      2   -0.0272132640

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 3.191208e-11 (1.000000e-08) (computed)
      gradient_accuracy = 3.191208e-09 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.420868  3.746633  4.674235
        2    H    0.210434  0.789566
        3    H    0.210434  0.789566

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: XALPHA
      Sum of Functionals:
        +1.0000000000000000
          XalphaFunctional: alpha =   0.70000000
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2oxalphasto3gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         1.96 2.21
  NAO:                        0.01 0.01
  calc:                       1.77 2.02
    compute gradient:         0.71 0.85
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.71 0.84
        grad:                 0.71 0.84
          integrate:          0.56 0.68
          two-body:           0.02 0.03
            contribution:     0.00 0.01
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.02 0.02
    vector:                   1.04 1.17
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.89 1.01
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            0.84 0.97
        local data:           0.00 0.00
        setup:                0.00 0.01
        start thread:         0.01 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.18 0.18
    vector:                   0.04 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.04 0.02
        accum:                0.00 0.00
        ao_gmat:              0.02 0.01
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01

  End Time: Sat Apr  6 13:18:42 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/clscf_h2oxalphasto3gc2v.qci0000644001335200001440000000117010250460742024026 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
xalpha
followed:

fzv:

fixed:

test_method:
hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
frequencies:
no
test_molecule_symmetry:
c1 c2v
label:
closed shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o h2o
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_alhhfs631gsc2v.in0000644001335200001440000000271010250460742022527 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: dft set test series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Al     [     0.000000000000     0.000000000000    -0.001118000000 ]
     H     [     0.000000000000     0.000000000000     1.651118000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_alhhfs631gsc2v.out0000644001335200001440000002265110250460742022736 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:53:06 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.63342
      Minimum orthogonalization residual = 0.421445
      docc = [ 5 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    4.1636329417

                      2662 integrals
      iter     1 energy = -239.2351043843 delta = 7.21294e-01
                      2657 integrals
      iter     2 energy = -239.4916052206 delta = 1.78023e-01
                      2662 integrals
      iter     3 energy = -239.4955765602 delta = 2.35408e-02
                      2662 integrals
      iter     4 energy = -239.4956179435 delta = 2.33572e-03
                      2653 integrals
      iter     5 energy = -239.4956187044 delta = 2.53407e-04
                      2662 integrals
      iter     6 energy = -239.4956184793 delta = 2.27491e-05

      HOMO is     5  A1 =  -0.133155
      LUMO is     2  B1 =   0.366284

      total scf energy = -239.4956184793

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):            12     1     4     4
        Maximum orthogonalization residual = 3.94652
        Minimum orthogonalization residual = 0.0108681
        The number of electrons in the projected density = 13.9542

  docc = [ 5 0 1 1 ]
  nbasis = 21

  Molecular formula HAl

  MPQC options:
    matrixkit     = 
    filename      = dft_alhhfs631gsc2v
    restart_file  = dft_alhhfs631gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 122628 bytes
  integral cache = 31873676 bytes
  nuclear repulsion energy =    4.1636329417

                 37250 integrals
  Total integration points = 4340
  Integrated electron density error = -0.000109780021
  iter     1 energy = -240.6718027010 delta = 4.59337e-01
                 37209 integrals
  Total integration points = 4340
  Integrated electron density error = -0.000127369417
  iter     2 energy = -240.8304030562 delta = 3.16263e-01
                 37257 integrals
  Total integration points = 11040
  Integrated electron density error = -0.000047297913
  iter     3 energy = -240.8511441624 delta = 7.34851e-02
                 37214 integrals
  Total integration points = 11040
  Integrated electron density error = -0.000034942379
  iter     4 energy = -240.8637426839 delta = 3.28462e-02
                 37182 integrals
  Total integration points = 11040
  Integrated electron density error = -0.000038811448
  iter     5 energy = -240.8650452872 delta = 1.08641e-02
                 37257 integrals
  Total integration points = 23070
  Integrated electron density error = -0.000000373016
  iter     6 energy = -240.8654184226 delta = 3.54113e-03
                 37257 integrals
  Total integration points = 40636
  Integrated electron density error = 0.000000015081
  iter     7 energy = -240.8654144132 delta = 1.84573e-04
                 37196 integrals
  Total integration points = 40636
  Integrated electron density error = 0.000000015094
  iter     8 energy = -240.8654144336 delta = 2.40095e-05
                 37257 integrals
  Total integration points = 40636
  Integrated electron density error = 0.000000015149
  iter     9 energy = -240.8654144338 delta = 2.33544e-06
                 37214 integrals
  Total integration points = 40636
  Integrated electron density error = 0.000000015148
  iter    10 energy = -240.8654144338 delta = 1.18019e-06
                 37257 integrals
  Total integration points = 40636
  Integrated electron density error = 0.000000015150
  iter    11 energy = -240.8654144338 delta = 2.12129e-08

  HOMO is     5  A1 =  -0.138255
  LUMO is     2  B2 =  -0.063304

  total scf energy = -240.8654144338

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 40636
  Integrated electron density error = 0.000000014992
  Total Gradient:
       1  Al  -0.0000000000  -0.0000000000   0.0134909909
       2   H   0.0000000000   0.0000000000  -0.0134909909
Value of the MolecularEnergy: -240.8654144338


  Gradient of the MolecularEnergy:
      1   -0.0134909909

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.485852e-09 (1.000000e-08) (computed)
      gradient_accuracy = 6.485852e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: HAl
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1    Al [    0.0000000000     0.0000000000    -0.0011180000]
           2     H [    0.0000000000     0.0000000000     1.6511180000]
        }
      )
      Atomic Masses:
         26.98154    1.00783

      Bonds:
        STRE       s1     1.65224    1    2         Al-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 21
      nshell = 7
      nprim  = 21
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1   Al    0.559048  5.903411  6.529193  0.008348
        2    H   -0.559048  1.559048

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 7
      docc = [ 5 0 1 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "dft_alhhfs631gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         2.50 2.49
  NAO:                        0.01 0.01
  calc:                       2.39 2.39
    compute gradient:         0.64 0.64
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.63 0.63
        grad:                 0.63 0.63
          integrate:          0.40 0.40
          two-body:           0.07 0.08
            contribution:     0.02 0.02
              start thread:   0.02 0.02
              stop thread:    0.00 0.00
            setup:            0.05 0.05
    vector:                   1.75 1.75
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.00 0.01
      fock:                   1.57 1.55
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            1.41 1.38
        local data:           0.00 0.00
        setup:                0.02 0.01
        start thread:         0.12 0.11
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.10 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:53:08 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_alhhfs631gsc2v.qci0000644001335200001440000000711110250460742022675 0ustar  cljanssusersh2:
  H     0.0000000000     0.0000000000     0.3649837261
  H     0.0000000000     0.0000000000    -0.3649837261

frequencies:
no
test_molecule_symmetry:
auto auto auto auto auto auto auto auto auto auto                        c2v  d2h  c2v  c2v  cs   c2v  c2v

alh:
  Al  0.00  0.00  -0.001118
   H  0.00  0.00   1.651118

gradient:
yes
socc:
auto
test_molecule_docc:
-    -    -    -    -    -    -    -    -    -                        -    -    -   5,0,1,2 -  -    -

optimize:
no
docc:
-
fzc:

hcl:
    H     0.0000     0.0000     0.6331
   Cl     0.0000     0.0000    -0.6331

h2o:
  O   -0.0643722169     0.0000000000     0.0000000000
  H    0.5089952746     0.0000000000     0.7540982555
  H    0.5089952746     0.0000000000    -0.7540982555

ch4:
     C     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000    -0.8847967232    -0.6256580847
     H     0.0000000000     0.8847967232    -0.6256580847
     H    -0.8847967232     0.0000000000     0.6256580847
     H     0.8847967232     0.0000000000     0.6256580847

grid:
default
test_molecule:
h2   lih  beh2 b2h6 nh3  ch4  c2h4 c2h2 h2o  hf                        nah  mgh2 alh  sih2 ph3  h2s  hcl

nh3:
    N    -0.0034916912     0.0850981908     0.0000000000
    H    -0.4697337384    -0.2845917194     0.8068357296
    H    -0.4697337384    -0.2845917194    -0.8068357296
    H     0.9276944781    -0.2863720340    -0.0000000000

mgh2:
  Mg 0.00 0.00  0.00000
  H  0.00 0.00  1.71781
  H  0.00 0.00 -1.71781

h2s:
    S     0.0000     0.0000     0.6043
    H     0.9730     0.0000    -0.2971
    H    -0.9730     0.0000    -0.2971

ph3:
  P    -0.0041     0.5472     0.0000
  H    -0.6045    -0.1814     1.0377
  H    -0.6045    -0.1814    -1.0377
  H     1.1930    -0.1844     0.0000

basis:
6-31G*
nah:
  Na 0 0  0.9571
  H  0 0 -0.9571

restart:
no
test_basis:
6-31G*
beh2:
    Be     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000     0.0000000000     1.3342153178
     H     0.0000000000     0.0000000000    -1.3342153178

method:
HFS
followed:

fzv:

lih:
      Li     0.0000000000     0.0000000000     0.2936148994
       H     0.0000000000     0.0000000000    -1.3419237162

fixed:

test_method:
HFS
label:
dft set test series
b2h6:
     H     1.0369050385     0.0000000000     1.4625096424
     H    -1.0369050385    -0.0000000000     1.4625096424
     B     0.0000000000    -0.0000000000     0.8890284659
     H    -0.0000000000     0.9696027632     0.0000000000
     H    -0.0000000000    -0.9696027632     0.0000000000
     B     0.0000000000    -0.0000000000    -0.8890284659
     H     1.0369050385     0.0000000000    -1.4625096424
     H    -1.0369050385     0.0000000000    -1.4625096424

c2h2:
     H     0.0000000000     0.0000000000     1.6496819172
     C     0.0000000000     0.0000000000     0.5927241884
     C     0.0000000000     0.0000000000    -0.5927241884
     H     0.0000000000     0.0000000000    -1.6496819172

c2h4:
     C     0.0000000000     0.0000000000     0.6584663935
     C     0.0000000000     0.0000000000    -0.6584663935
     H     0.9143341544     0.0000000000    -1.2257013122
     H    -0.9143341544     0.0000000000    -1.2257013122
     H     0.9143341544     0.0000000000     1.2257013122
     H    -0.9143341544     0.0000000000     1.2257013122

state:
1
molecule:
  Al  0.00  0.00  -0.001118
   H  0.00  0.00   1.651118

sih2:
 Si  0.00   0.0000  0.02361
  H  0.00  -1.0971 -1.01181
  H  0.00   1.0971 -1.01181

test_grid:
default ultrafine
hf:
     H     0.0000000000     0.0000000000     0.9051021455
     F     0.0000000000     0.0000000000    -0.0058532739

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_alhhfsultrafine631gsc2v.in0000644001335200001440000000300410250460742024436 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: dft set test series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Al     [     0.000000000000     0.000000000000    -0.001118000000 ]
     H     [     0.000000000000     0.000000000000     1.651118000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFS"
    integrator: (grid = ultrafine)
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_alhhfsultrafine631gsc2v.out0000644001335200001440000002272110250460742024646 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n74
  Start Time: Sun Jan  9 18:51:05 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.63342
      Minimum orthogonalization residual = 0.421445
      docc = [ 5 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    4.1636329417

                      2662 integrals
      iter     1 energy = -239.2351043843 delta = 7.21294e-01
                      2657 integrals
      iter     2 energy = -239.4916052206 delta = 1.78023e-01
                      2662 integrals
      iter     3 energy = -239.4955765602 delta = 2.35408e-02
                      2662 integrals
      iter     4 energy = -239.4956179435 delta = 2.33572e-03
                      2653 integrals
      iter     5 energy = -239.4956187044 delta = 2.53407e-04
                      2662 integrals
      iter     6 energy = -239.4956184793 delta = 2.27491e-05

      HOMO is     5  A1 =  -0.133155
      LUMO is     2  B1 =   0.366284

      total scf energy = -239.4956184793

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):            12     1     4     4
        Maximum orthogonalization residual = 3.94652
        Minimum orthogonalization residual = 0.0108681
        The number of electrons in the projected density = 13.9542

  docc = [ 5 0 1 1 ]
  nbasis = 21

  Molecular formula HAl

  MPQC options:
    matrixkit     = 
    filename      = dft_alhhfsultrafine631gsc2v
    restart_file  = dft_alhhfsultrafine631gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 122628 bytes
  integral cache = 31873676 bytes
  nuclear repulsion energy =    4.1636329417

                 37250 integrals
  Total integration points = 4340
  Integrated electron density error = -0.000109780021
  iter     1 energy = -240.6718027010 delta = 4.59337e-01
                 37209 integrals
  Total integration points = 4340
  Integrated electron density error = -0.000127369417
  iter     2 energy = -240.8304030562 delta = 3.16263e-01
                 37257 integrals
  Total integration points = 11040
  Integrated electron density error = -0.000047297913
  iter     3 energy = -240.8511441624 delta = 7.34851e-02
                 37214 integrals
  Total integration points = 11040
  Integrated electron density error = -0.000034942379
  iter     4 energy = -240.8637426839 delta = 3.28462e-02
                 37182 integrals
  Total integration points = 11040
  Integrated electron density error = -0.000038811448
  iter     5 energy = -240.8650452872 delta = 1.08641e-02
                 37257 integrals
  Total integration points = 23070
  Integrated electron density error = -0.000000373016
  iter     6 energy = -240.8654184226 delta = 3.54113e-03
                 37257 integrals
  Total integration points = 40636
  Integrated electron density error = 0.000000015081
  iter     7 energy = -240.8654144132 delta = 1.84573e-04
                 37196 integrals
  Total integration points = 40636
  Integrated electron density error = 0.000000015094
  iter     8 energy = -240.8654144336 delta = 2.40095e-05
                 37257 integrals
  Total integration points = 244840
  Integrated electron density error = -0.000000000219
  iter     9 energy = -240.8654144351 delta = 2.33544e-06
                 37214 integrals
  Total integration points = 244840
  Integrated electron density error = -0.000000000218
  iter    10 energy = -240.8654144351 delta = 1.18053e-06
                 37257 integrals
  Total integration points = 244840
  Integrated electron density error = -0.000000000217
  iter    11 energy = -240.8654144351 delta = 2.09545e-08

  HOMO is     5  A1 =  -0.138255
  LUMO is     2  B1 =  -0.063304

  total scf energy = -240.8654144351

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 244840
  Integrated electron density error = -0.000000000545
  Total Gradient:
       1  Al   0.0000000000   0.0000000000   0.0134909510
       2   H  -0.0000000000  -0.0000000000  -0.0134909510
Value of the MolecularEnergy: -240.8654144351


  Gradient of the MolecularEnergy:
      1   -0.0134909510

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.816038e-09 (1.000000e-08) (computed)
      gradient_accuracy = 6.816038e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: HAl
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1    Al [    0.0000000000     0.0000000000    -0.0011180000]
           2     H [    0.0000000000     0.0000000000     1.6511180000]
        }
      )
      Atomic Masses:
         26.98154    1.00783

      Bonds:
        STRE       s1     1.65224    1    2         Al-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 21
      nshell = 7
      nprim  = 21
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1   Al    0.559048  5.903411  6.529193  0.008348
        2    H   -0.559048  1.559048

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 7
      docc = [ 5 0 1 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned ultrafine grid employed
  The following keywords in "dft_alhhfsultrafine631gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         7.71 7.71
  NAO:                        0.01 0.01
  calc:                       7.59 7.59
    compute gradient:         2.73 2.74
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  2.73 2.73
        grad:                 2.73 2.73
          integrate:          2.50 2.50
          two-body:           0.08 0.08
            contribution:     0.02 0.02
              start thread:   0.02 0.02
              stop thread:    0.00 0.00
            setup:            0.06 0.05
    vector:                   4.86 4.85
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   4.68 4.67
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            4.46 4.50
        local data:           0.00 0.00
        setup:                0.02 0.01
        start thread:         0.11 0.11
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.04 0.01
  input:                      0.10 0.10
    vector:                   0.02 0.02
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:51:12 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_alhhfsultrafine631gsc2v.qci0000644001335200001440000000711310250460742024611 0ustar  cljanssusersh2:
  H     0.0000000000     0.0000000000     0.3649837261
  H     0.0000000000     0.0000000000    -0.3649837261

frequencies:
no
test_molecule_symmetry:
auto auto auto auto auto auto auto auto auto auto                        c2v  d2h  c2v  c2v  cs   c2v  c2v

alh:
  Al  0.00  0.00  -0.001118
   H  0.00  0.00   1.651118

gradient:
yes
socc:
auto
test_molecule_docc:
-    -    -    -    -    -    -    -    -    -                        -    -    -   5,0,1,2 -  -    -

optimize:
no
docc:
-
fzc:

hcl:
    H     0.0000     0.0000     0.6331
   Cl     0.0000     0.0000    -0.6331

h2o:
  O   -0.0643722169     0.0000000000     0.0000000000
  H    0.5089952746     0.0000000000     0.7540982555
  H    0.5089952746     0.0000000000    -0.7540982555

ch4:
     C     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000    -0.8847967232    -0.6256580847
     H     0.0000000000     0.8847967232    -0.6256580847
     H    -0.8847967232     0.0000000000     0.6256580847
     H     0.8847967232     0.0000000000     0.6256580847

grid:
ultrafine
test_molecule:
h2   lih  beh2 b2h6 nh3  ch4  c2h4 c2h2 h2o  hf                        nah  mgh2 alh  sih2 ph3  h2s  hcl

nh3:
    N    -0.0034916912     0.0850981908     0.0000000000
    H    -0.4697337384    -0.2845917194     0.8068357296
    H    -0.4697337384    -0.2845917194    -0.8068357296
    H     0.9276944781    -0.2863720340    -0.0000000000

mgh2:
  Mg 0.00 0.00  0.00000
  H  0.00 0.00  1.71781
  H  0.00 0.00 -1.71781

h2s:
    S     0.0000     0.0000     0.6043
    H     0.9730     0.0000    -0.2971
    H    -0.9730     0.0000    -0.2971

ph3:
  P    -0.0041     0.5472     0.0000
  H    -0.6045    -0.1814     1.0377
  H    -0.6045    -0.1814    -1.0377
  H     1.1930    -0.1844     0.0000

basis:
6-31G*
nah:
  Na 0 0  0.9571
  H  0 0 -0.9571

restart:
no
test_basis:
6-31G*
beh2:
    Be     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000     0.0000000000     1.3342153178
     H     0.0000000000     0.0000000000    -1.3342153178

method:
HFS
followed:

fzv:

lih:
      Li     0.0000000000     0.0000000000     0.2936148994
       H     0.0000000000     0.0000000000    -1.3419237162

fixed:

test_method:
HFS
label:
dft set test series
b2h6:
     H     1.0369050385     0.0000000000     1.4625096424
     H    -1.0369050385    -0.0000000000     1.4625096424
     B     0.0000000000    -0.0000000000     0.8890284659
     H    -0.0000000000     0.9696027632     0.0000000000
     H    -0.0000000000    -0.9696027632     0.0000000000
     B     0.0000000000    -0.0000000000    -0.8890284659
     H     1.0369050385     0.0000000000    -1.4625096424
     H    -1.0369050385     0.0000000000    -1.4625096424

c2h2:
     H     0.0000000000     0.0000000000     1.6496819172
     C     0.0000000000     0.0000000000     0.5927241884
     C     0.0000000000     0.0000000000    -0.5927241884
     H     0.0000000000     0.0000000000    -1.6496819172

c2h4:
     C     0.0000000000     0.0000000000     0.6584663935
     C     0.0000000000     0.0000000000    -0.6584663935
     H     0.9143341544     0.0000000000    -1.2257013122
     H    -0.9143341544     0.0000000000    -1.2257013122
     H     0.9143341544     0.0000000000     1.2257013122
     H    -0.9143341544     0.0000000000     1.2257013122

state:
1
molecule:
  Al  0.00  0.00  -0.001118
   H  0.00  0.00   1.651118

sih2:
 Si  0.00   0.0000  0.02361
  H  0.00  -1.0971 -1.01181
  H  0.00   1.0971 -1.01181

test_grid:
default ultrafine
hf:
     H     0.0000000000     0.0000000000     0.9051021455
     F     0.0000000000     0.0000000000    -0.0058532739

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_b2h6hfs631gsauto.in0000644001335200001440000000357110250460742023010 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: dft set test series
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     H     [     1.036905038500     0.000000000000     1.462509642400 ]
     H     [    -1.036905038500    -0.000000000000     1.462509642400 ]
     B     [     0.000000000000    -0.000000000000     0.889028465900 ]
     H     [    -0.000000000000     0.969602763200     0.000000000000 ]
     H     [    -0.000000000000    -0.969602763200     0.000000000000 ]
     B     [     0.000000000000    -0.000000000000    -0.889028465900 ]
     H     [     1.036905038500     0.000000000000    -1.462509642400 ]
     H     [    -1.036905038500     0.000000000000    -1.462509642400 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_b2h6hfs631gsauto.out0000644001335200001440000003476010250460742023215 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n106
  Start Time: Sun Jan  9 18:51:14 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Molecule: setting point group to d2h
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 3 and 5
           adding bond between 6 and 5
           adding bond between 3 and 4
           adding bond between 6 and 4

  IntCoorGen: generated 57 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 18 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             5     0     2     1     0     4     2     2
      Maximum orthogonalization residual = 2.71377
      Minimum orthogonalization residual = 0.219961
      docc = [ 3 0 1 0 0 2 1 1 ]
      nbasis = 16

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 58367 bytes
      integral cache = 31939457 bytes
      nuclear repulsion energy =   32.0529284577

                      3593 integrals
      iter     1 energy =  -51.8561725352 delta = 3.33245e-01
                      3575 integrals
      iter     2 energy =  -52.1561597634 delta = 1.03588e-01
                      3652 integrals
      iter     3 energy =  -52.1630278336 delta = 1.61274e-02
                      3595 integrals
      iter     4 energy =  -52.1633126753 delta = 3.44891e-03
                      3682 integrals
      iter     5 energy =  -52.1633285561 delta = 7.52357e-04
                      3707 integrals
      iter     6 energy =  -52.1633286095 delta = 5.29442e-05
                      3713 integrals
      iter     7 energy =  -52.1633286101 delta = 3.71051e-06

      HOMO is     1 B2g =  -0.444979
      LUMO is     1 B3g =   0.249722

      total scf energy =  -52.1633286101

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):            12     1     5     3     1    10     5     5
        Maximum orthogonalization residual = 7.08655
        Minimum orthogonalization residual = 0.0101407
        The number of electrons in the projected density = 15.9946

  docc = [ 3 0 1 0 0 2 1 1 ]
  nbasis = 42

  Molecular formula H6B2

  MPQC options:
    matrixkit     = 
    filename      = dft_b2h6hfs631gsauto
    restart_file  = dft_b2h6hfs631gsauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 216714 bytes
  integral cache = 31768838 bytes
  nuclear repulsion energy =   32.0529284577

                146514 integrals
  Total integration points = 10784
  Integrated electron density error = -0.000079615743
  iter     1 energy =  -51.6159349674 delta = 1.12564e-01
                147644 integrals
  Total integration points = 30064
  Integrated electron density error = -0.000305227166
  iter     2 energy =  -51.7011326453 delta = 2.55534e-02
                147052 integrals
  Total integration points = 30064
  Integrated electron density error = -0.000269607135
  iter     3 energy =  -51.7043099134 delta = 5.52886e-03
                146585 integrals
  Total integration points = 30064
  Integrated electron density error = -0.000277009635
  iter     4 energy =  -51.7053646817 delta = 3.39845e-03
                148757 integrals
  Total integration points = 65440
  Integrated electron density error = 0.000098707124
  iter     5 energy =  -51.7056716000 delta = 1.13052e-03
                146872 integrals
  Total integration points = 65440
  Integrated electron density error = 0.000098486700
  iter     6 energy =  -51.7056757011 delta = 1.34313e-04
                148898 integrals
  Total integration points = 122504
  Integrated electron density error = -0.000009855696
  iter     7 energy =  -51.7056662367 delta = 1.76790e-05
                146864 integrals
  Total integration points = 122504
  Integrated electron density error = -0.000009854993
  iter     8 energy =  -51.7056662384 delta = 4.99503e-06
                148906 integrals
  Total integration points = 122504
  Integrated electron density error = -0.000009854795
  iter     9 energy =  -51.7056662386 delta = 1.34105e-06
                146772 integrals
  Total integration points = 122504
  Integrated electron density error = -0.000009854769
  iter    10 energy =  -51.7056662386 delta = 1.76430e-07
                148910 integrals
  Total integration points = 122504
  Integrated electron density error = -0.000009854762
  iter    11 energy =  -51.7056662386 delta = 5.79039e-08

  HOMO is     1 B2g =  -0.233115
  LUMO is     1 B3g =  -0.028638

  total scf energy =  -51.7056662386

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 122504
  Integrated electron density error = -0.000009855160
  Total Gradient:
       1   H  -0.0154304478  -0.0000000000  -0.0084109442
       2   H   0.0154304478  -0.0000000000  -0.0084109442
       3   B   0.0000000000   0.0000000000   0.0124178401
       4   H  -0.0000000000  -0.0115099411  -0.0000000000
       5   H  -0.0000000000   0.0115099411  -0.0000000000
       6   B  -0.0000000000   0.0000000000  -0.0124178400
       7   H  -0.0154304478  -0.0000000000   0.0084109442
       8   H   0.0154304478   0.0000000000   0.0084109442
Value of the MolecularEnergy:  -51.7056662386


  Gradient of the MolecularEnergy:
      1    0.0089110905
      2   -0.0124654712
      3   -0.0308410928
      4   -0.0145045776

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.618038e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.618038e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H6B2
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    1.0369050385     0.0000000000     1.4625096424]
           2     H [   -1.0369050385    -0.0000000000     1.4625096424]
           3     B [    0.0000000000     0.0000000000     0.8890284659]
           4     H [   -0.0000000000     0.9696027632     0.0000000000]
           5     H [   -0.0000000000    -0.9696027632     0.0000000000]
           6     B [    0.0000000000     0.0000000000    -0.8890284659]
           7     H [    1.0369050385     0.0000000000    -1.4625096424]
           8     H [   -1.0369050385     0.0000000000    -1.4625096424]
        }
      )
      Atomic Masses:
          1.00783    1.00783   11.00931    1.00783    1.00783
         11.00931    1.00783    1.00783

      Bonds:
        STRE       s1     1.18493    1    3         H-B
        STRE       s2     1.18493    2    3         H-B
        STRE       s3     1.31548    3    4         B-H
        STRE       s4     1.31548    3    5         B-H
        STRE       s5     1.77806    3    6         B-B
        STRE       s6     1.31548    4    6         H-B
        STRE       s7     1.31548    5    6         H-B
        STRE       s8     1.18493    6    7         B-H
        STRE       s9     1.18493    6    8         B-H
      Bends:
        BEND       b1   122.10866    1    3    2      H-B-H
        BEND       b2   109.09178    1    3    4      H-B-H
        BEND       b3   109.09178    2    3    4      H-B-H
        BEND       b4    47.48230    3    6    4      B-B-H
        BEND       b5   109.09178    1    3    5      H-B-H
        BEND       b6   109.09178    2    3    5      H-B-H
        BEND       b7    94.96460    4    3    5      H-B-H
        BEND       b8    47.48230    3    6    5      B-B-H
        BEND       b9    94.96460    4    6    5      H-B-H
        BEND      b10   118.94567    1    3    6      H-B-B
        BEND      b11   118.94567    2    3    6      H-B-B
        BEND      b12    47.48230    4    3    6      H-B-B
        BEND      b13    47.48230    5    3    6      H-B-B
        BEND      b14    85.03540    3    4    6      B-H-B
        BEND      b15    85.03540    3    5    6      B-H-B
        BEND      b16   118.94567    3    6    7      B-B-H
        BEND      b17   109.09178    4    6    7      H-B-H
        BEND      b18   109.09178    5    6    7      H-B-H
        BEND      b19   118.94567    3    6    8      B-B-H
        BEND      b20   109.09178    4    6    8      H-B-H
        BEND      b21   109.09178    5    6    8      H-B-H
        BEND      b22   122.10866    7    6    8      H-B-H
      Torsions:
        TORS       t1   112.17830    1    3    4    6   H-B-H-B
        TORS       t2  -112.17830    2    3    4    6   H-B-H-B
        TORS       t3    -0.00000    5    3    4    6   H-B-H-B
        TORS       t4  -112.17830    1    3    5    6   H-B-H-B
        TORS       t5   112.17830    2    3    5    6   H-B-H-B
        TORS       t6     0.00000    4    3    5    6   H-B-H-B
        TORS       t7   -90.00000    1    3    6    4   H-B-B-H
        TORS       t8    90.00000    2    3    6    4   H-B-B-H
        TORS       t9   180.00000    5    3    6    4   H-B-B-H
        TORS      t10    90.00000    1    3    6    5   H-B-B-H
        TORS      t11   -90.00000    2    3    6    5   H-B-B-H
        TORS      t12   180.00000    4    3    6    5   H-B-B-H
        TORS      t13    -0.00000    1    3    6    7   H-B-B-H
        TORS      t14   180.00000    2    3    6    7   H-B-B-H
        TORS      t15    90.00000    4    3    6    7   H-B-B-H
        TORS      t16   -90.00000    5    3    6    7   H-B-B-H
        TORS      t17   180.00000    1    3    6    8   H-B-B-H
        TORS      t18     0.00000    2    3    6    8   H-B-B-H
        TORS      t19   -90.00000    4    3    6    8   H-B-B-H
        TORS      t20    90.00000    5    3    6    8   H-B-B-H
        TORS      t21     0.00000    3    4    6    5   B-H-B-H
        TORS      t22  -112.17830    3    4    6    7   B-H-B-H
        TORS      t23   112.17830    3    4    6    8   B-H-B-H
        TORS      t24    -0.00000    3    5    6    4   B-H-B-H
        TORS      t25   112.17830    3    5    6    7   B-H-B-H
        TORS      t26  -112.17830    3    5    6    8   B-H-B-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 42
      nshell = 20
      nprim  = 46
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    H    0.051066  0.948934
        2    H    0.051066  0.948934
        3    B   -0.276644  2.872708  2.398703  0.005234
        4    H    0.174512  0.825488
        5    H    0.174512  0.825488
        6    B   -0.276644  2.872708  2.398703  0.005234
        7    H    0.051066  0.948934
        8    H    0.051066  0.948934

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 8
      docc = [ 3 0 1 0 0 2 1 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "dft_b2h6hfs631gsauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         27.55 27.56
  NAO:                         0.04  0.04
  calc:                       27.34 27.33
    compute gradient:         12.10 12.11
      nuc rep:                 0.00  0.00
      one electron gradient:   0.06  0.06
      overlap gradient:        0.01  0.02
      two electron gradient:  12.03 12.03
        grad:                 12.03 12.03
          integrate:          11.52 11.51
          two-body:            0.31  0.31
            contribution:      0.25  0.26
              start thread:    0.25  0.26
              stop thread:     0.00  0.00
            setup:             0.06  0.05
    vector:                   15.23 15.22
      density:                 0.00  0.01
      evals:                   0.02  0.01
      extrap:                  0.05  0.02
      fock:                   14.93 14.96
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:            14.52 14.56
        local data:            0.00  0.01
        setup:                 0.02  0.04
        start thread:          0.19  0.20
        stop thread:           0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.04  0.05
  input:                       0.17  0.18
    vector:                    0.07  0.07
      density:                 0.00  0.00
      evals:                   0.01  0.00
      extrap:                  0.02  0.01
      fock:                    0.03  0.04
        accum:                 0.00  0.00
        ao_gmat:               0.03  0.02
          start thread:        0.03  0.02
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.00  0.01
        sum:                   0.00  0.00
        symm:                  0.00  0.01

  End Time: Sun Jan  9 18:51:41 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_b2h6hfs631gsauto.qci0000644001335200001440000000774210250460742023162 0ustar  cljanssusersh2:
  H     0.0000000000     0.0000000000     0.3649837261
  H     0.0000000000     0.0000000000    -0.3649837261

frequencies:
no
test_molecule_symmetry:
auto auto auto auto auto auto auto auto auto auto                        c2v  d2h  c2v  c2v  cs   c2v  c2v

alh:
  Al  0.00  0.00  -0.001118
   H  0.00  0.00   1.651118

gradient:
yes
socc:
auto
test_molecule_docc:
-    -    -    -    -    -    -    -    -    -                        -    -    -   5,0,1,2 -  -    -

optimize:
no
docc:
-
fzc:

hcl:
    H     0.0000     0.0000     0.6331
   Cl     0.0000     0.0000    -0.6331

h2o:
  O   -0.0643722169     0.0000000000     0.0000000000
  H    0.5089952746     0.0000000000     0.7540982555
  H    0.5089952746     0.0000000000    -0.7540982555

ch4:
     C     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000    -0.8847967232    -0.6256580847
     H     0.0000000000     0.8847967232    -0.6256580847
     H    -0.8847967232     0.0000000000     0.6256580847
     H     0.8847967232     0.0000000000     0.6256580847

grid:
default
test_molecule:
h2   lih  beh2 b2h6 nh3  ch4  c2h4 c2h2 h2o  hf                        nah  mgh2 alh  sih2 ph3  h2s  hcl

nh3:
    N    -0.0034916912     0.0850981908     0.0000000000
    H    -0.4697337384    -0.2845917194     0.8068357296
    H    -0.4697337384    -0.2845917194    -0.8068357296
    H     0.9276944781    -0.2863720340    -0.0000000000

mgh2:
  Mg 0.00 0.00  0.00000
  H  0.00 0.00  1.71781
  H  0.00 0.00 -1.71781

h2s:
    S     0.0000     0.0000     0.6043
    H     0.9730     0.0000    -0.2971
    H    -0.9730     0.0000    -0.2971

ph3:
  P    -0.0041     0.5472     0.0000
  H    -0.6045    -0.1814     1.0377
  H    -0.6045    -0.1814    -1.0377
  H     1.1930    -0.1844     0.0000

basis:
6-31G*
nah:
  Na 0 0  0.9571
  H  0 0 -0.9571

restart:
no
test_basis:
6-31G*
beh2:
    Be     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000     0.0000000000     1.3342153178
     H     0.0000000000     0.0000000000    -1.3342153178

method:
HFS
followed:

fzv:

lih:
      Li     0.0000000000     0.0000000000     0.2936148994
       H     0.0000000000     0.0000000000    -1.3419237162

fixed:

test_method:
HFS
label:
dft set test series
b2h6:
     H     1.0369050385     0.0000000000     1.4625096424
     H    -1.0369050385    -0.0000000000     1.4625096424
     B     0.0000000000    -0.0000000000     0.8890284659
     H    -0.0000000000     0.9696027632     0.0000000000
     H    -0.0000000000    -0.9696027632     0.0000000000
     B     0.0000000000    -0.0000000000    -0.8890284659
     H     1.0369050385     0.0000000000    -1.4625096424
     H    -1.0369050385     0.0000000000    -1.4625096424

c2h2:
     H     0.0000000000     0.0000000000     1.6496819172
     C     0.0000000000     0.0000000000     0.5927241884
     C     0.0000000000     0.0000000000    -0.5927241884
     H     0.0000000000     0.0000000000    -1.6496819172

c2h4:
     C     0.0000000000     0.0000000000     0.6584663935
     C     0.0000000000     0.0000000000    -0.6584663935
     H     0.9143341544     0.0000000000    -1.2257013122
     H    -0.9143341544     0.0000000000    -1.2257013122
     H     0.9143341544     0.0000000000     1.2257013122
     H    -0.9143341544     0.0000000000     1.2257013122

state:
1
molecule:
     H     1.0369050385     0.0000000000     1.4625096424
     H    -1.0369050385    -0.0000000000     1.4625096424
     B     0.0000000000    -0.0000000000     0.8890284659
     H    -0.0000000000     0.9696027632     0.0000000000
     H    -0.0000000000    -0.9696027632     0.0000000000
     B     0.0000000000    -0.0000000000    -0.8890284659
     H     1.0369050385     0.0000000000    -1.4625096424
     H    -1.0369050385     0.0000000000    -1.4625096424

sih2:
 Si  0.00   0.0000  0.02361
  H  0.00  -1.0971 -1.01181
  H  0.00   1.0971 -1.01181

test_grid:
default ultrafine
hf:
     H     0.0000000000     0.0000000000     0.9051021455
     F     0.0000000000     0.0000000000    -0.0058532739

checkpoint:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_b2h6hfsultrafine631gsauto.in0000644001335200001440000000366510250460742024726 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: dft set test series
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     H     [     1.036905038500     0.000000000000     1.462509642400 ]
     H     [    -1.036905038500    -0.000000000000     1.462509642400 ]
     B     [     0.000000000000    -0.000000000000     0.889028465900 ]
     H     [    -0.000000000000     0.969602763200     0.000000000000 ]
     H     [    -0.000000000000    -0.969602763200     0.000000000000 ]
     B     [     0.000000000000    -0.000000000000    -0.889028465900 ]
     H     [     1.036905038500     0.000000000000    -1.462509642400 ]
     H     [    -1.036905038500     0.000000000000    -1.462509642400 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFS"
    integrator: (grid = ultrafine)
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_b2h6hfsultrafine631gsauto.out0000644001335200001440000003514310250460742025123 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n89
  Start Time: Sun Jan  9 18:50:56 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Molecule: setting point group to d2h
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 3 and 5
           adding bond between 6 and 5
           adding bond between 3 and 4
           adding bond between 6 and 4

  IntCoorGen: generated 57 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 18 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             5     0     2     1     0     4     2     2
      Maximum orthogonalization residual = 2.71377
      Minimum orthogonalization residual = 0.219961
      docc = [ 3 0 1 0 0 2 1 1 ]
      nbasis = 16

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 58367 bytes
      integral cache = 31939457 bytes
      nuclear repulsion energy =   32.0529284577

                      3593 integrals
      iter     1 energy =  -51.8561725352 delta = 3.33245e-01
                      3575 integrals
      iter     2 energy =  -52.1561597634 delta = 1.03588e-01
                      3652 integrals
      iter     3 energy =  -52.1630278336 delta = 1.61274e-02
                      3595 integrals
      iter     4 energy =  -52.1633126753 delta = 3.44891e-03
                      3682 integrals
      iter     5 energy =  -52.1633285561 delta = 7.52357e-04
                      3707 integrals
      iter     6 energy =  -52.1633286095 delta = 5.29442e-05
                      3713 integrals
      iter     7 energy =  -52.1633286101 delta = 3.71051e-06

      HOMO is     1 B2g =  -0.444979
      LUMO is     1 B3g =   0.249722

      total scf energy =  -52.1633286101

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):            12     1     5     3     1    10     5     5
        Maximum orthogonalization residual = 7.08655
        Minimum orthogonalization residual = 0.0101407
        The number of electrons in the projected density = 15.9946

  docc = [ 3 0 1 0 0 2 1 1 ]
  nbasis = 42

  Molecular formula H6B2

  MPQC options:
    matrixkit     = 
    filename      = dft_b2h6hfsultrafine631gsauto
    restart_file  = dft_b2h6hfsultrafine631gsauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 216714 bytes
  integral cache = 31768838 bytes
  nuclear repulsion energy =   32.0529284577

                146514 integrals
  Total integration points = 10784
  Integrated electron density error = -0.000079615743
  iter     1 energy =  -51.6159349674 delta = 1.12564e-01
                147644 integrals
  Total integration points = 30064
  Integrated electron density error = -0.000305227166
  iter     2 energy =  -51.7011326453 delta = 2.55534e-02
                147052 integrals
  Total integration points = 30064
  Integrated electron density error = -0.000269607135
  iter     3 energy =  -51.7043099134 delta = 5.52886e-03
                146585 integrals
  Total integration points = 30064
  Integrated electron density error = -0.000277009635
  iter     4 energy =  -51.7053646817 delta = 3.39845e-03
                148757 integrals
  Total integration points = 65440
  Integrated electron density error = 0.000098707124
  iter     5 energy =  -51.7056716000 delta = 1.13052e-03
                146872 integrals
  Total integration points = 65440
  Integrated electron density error = 0.000098486700
  iter     6 energy =  -51.7056757011 delta = 1.34313e-04
                148898 integrals
  Total integration points = 318656
  Integrated electron density error = 0.000000587193
  iter     7 energy =  -51.7056673164 delta = 1.76790e-05
                146845 integrals
  Total integration points = 318656
  Integrated electron density error = 0.000000587138
  iter     8 energy =  -51.7056673181 delta = 4.56631e-06
                148906 integrals
  Total integration points = 813672
  Integrated electron density error = 0.000000014654
  iter     9 energy =  -51.7056672753 delta = 1.00031e-06
                146782 integrals
  Total integration points = 813672
  Integrated electron density error = 0.000000014654
  iter    10 energy =  -51.7056672753 delta = 1.58803e-07
                148910 integrals
  Total integration points = 813672
  Integrated electron density error = 0.000000014656
  iter    11 energy =  -51.7056672753 delta = 4.06705e-08

  HOMO is     1 B2g =  -0.233115
  LUMO is     1 B3g =  -0.028639

  total scf energy =  -51.7056672753

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 813672
  Integrated electron density error = 0.000000014044
  Total Gradient:
       1   H  -0.0154293510  -0.0000000000  -0.0084136093
       2   H   0.0154293510  -0.0000000000  -0.0084136093
       3   B   0.0000000000   0.0000000000   0.0124255059
       4   H  -0.0000000000  -0.0115096116  -0.0000000000
       5   H  -0.0000000000   0.0115096116  -0.0000000000
       6   B  -0.0000000000  -0.0000000000  -0.0124255059
       7   H  -0.0154293510  -0.0000000000   0.0084136093
       8   H   0.0154293510   0.0000000000   0.0084136093
Value of the MolecularEnergy:  -51.7056672753


  Gradient of the MolecularEnergy:
      1    0.0089157807
      2   -0.0124653517
      3   -0.0308389249
      4   -0.0145074686

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 7.413863e-09 (1.000000e-08) (computed)
      gradient_accuracy = 7.413863e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H6B2
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    1.0369050385     0.0000000000     1.4625096424]
           2     H [   -1.0369050385    -0.0000000000     1.4625096424]
           3     B [    0.0000000000     0.0000000000     0.8890284659]
           4     H [   -0.0000000000     0.9696027632     0.0000000000]
           5     H [   -0.0000000000    -0.9696027632     0.0000000000]
           6     B [    0.0000000000     0.0000000000    -0.8890284659]
           7     H [    1.0369050385     0.0000000000    -1.4625096424]
           8     H [   -1.0369050385     0.0000000000    -1.4625096424]
        }
      )
      Atomic Masses:
          1.00783    1.00783   11.00931    1.00783    1.00783
         11.00931    1.00783    1.00783

      Bonds:
        STRE       s1     1.18493    1    3         H-B
        STRE       s2     1.18493    2    3         H-B
        STRE       s3     1.31548    3    4         B-H
        STRE       s4     1.31548    3    5         B-H
        STRE       s5     1.77806    3    6         B-B
        STRE       s6     1.31548    4    6         H-B
        STRE       s7     1.31548    5    6         H-B
        STRE       s8     1.18493    6    7         B-H
        STRE       s9     1.18493    6    8         B-H
      Bends:
        BEND       b1   122.10866    1    3    2      H-B-H
        BEND       b2   109.09178    1    3    4      H-B-H
        BEND       b3   109.09178    2    3    4      H-B-H
        BEND       b4    47.48230    3    6    4      B-B-H
        BEND       b5   109.09178    1    3    5      H-B-H
        BEND       b6   109.09178    2    3    5      H-B-H
        BEND       b7    94.96460    4    3    5      H-B-H
        BEND       b8    47.48230    3    6    5      B-B-H
        BEND       b9    94.96460    4    6    5      H-B-H
        BEND      b10   118.94567    1    3    6      H-B-B
        BEND      b11   118.94567    2    3    6      H-B-B
        BEND      b12    47.48230    4    3    6      H-B-B
        BEND      b13    47.48230    5    3    6      H-B-B
        BEND      b14    85.03540    3    4    6      B-H-B
        BEND      b15    85.03540    3    5    6      B-H-B
        BEND      b16   118.94567    3    6    7      B-B-H
        BEND      b17   109.09178    4    6    7      H-B-H
        BEND      b18   109.09178    5    6    7      H-B-H
        BEND      b19   118.94567    3    6    8      B-B-H
        BEND      b20   109.09178    4    6    8      H-B-H
        BEND      b21   109.09178    5    6    8      H-B-H
        BEND      b22   122.10866    7    6    8      H-B-H
      Torsions:
        TORS       t1   112.17830    1    3    4    6   H-B-H-B
        TORS       t2  -112.17830    2    3    4    6   H-B-H-B
        TORS       t3    -0.00000    5    3    4    6   H-B-H-B
        TORS       t4  -112.17830    1    3    5    6   H-B-H-B
        TORS       t5   112.17830    2    3    5    6   H-B-H-B
        TORS       t6     0.00000    4    3    5    6   H-B-H-B
        TORS       t7   -90.00000    1    3    6    4   H-B-B-H
        TORS       t8    90.00000    2    3    6    4   H-B-B-H
        TORS       t9   180.00000    5    3    6    4   H-B-B-H
        TORS      t10    90.00000    1    3    6    5   H-B-B-H
        TORS      t11   -90.00000    2    3    6    5   H-B-B-H
        TORS      t12   180.00000    4    3    6    5   H-B-B-H
        TORS      t13    -0.00000    1    3    6    7   H-B-B-H
        TORS      t14   180.00000    2    3    6    7   H-B-B-H
        TORS      t15    90.00000    4    3    6    7   H-B-B-H
        TORS      t16   -90.00000    5    3    6    7   H-B-B-H
        TORS      t17   180.00000    1    3    6    8   H-B-B-H
        TORS      t18     0.00000    2    3    6    8   H-B-B-H
        TORS      t19   -90.00000    4    3    6    8   H-B-B-H
        TORS      t20    90.00000    5    3    6    8   H-B-B-H
        TORS      t21     0.00000    3    4    6    5   B-H-B-H
        TORS      t22  -112.17830    3    4    6    7   B-H-B-H
        TORS      t23   112.17830    3    4    6    8   B-H-B-H
        TORS      t24    -0.00000    3    5    6    4   B-H-B-H
        TORS      t25   112.17830    3    5    6    7   B-H-B-H
        TORS      t26  -112.17830    3    5    6    8   B-H-B-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 42
      nshell = 20
      nprim  = 46
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    H    0.051066  0.948934
        2    H    0.051066  0.948934
        3    B   -0.276645  2.872708  2.398703  0.005234
        4    H    0.174512  0.825488
        5    H    0.174512  0.825488
        6    B   -0.276645  2.872708  2.398703  0.005234
        7    H    0.051066  0.948934
        8    H    0.051066  0.948934

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 8
      docc = [ 3 0 1 0 0 2 1 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned ultrafine grid employed
  The following keywords in "dft_b2h6hfsultrafine631gsauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         136.15 136.14
  NAO:                          0.04   0.04
  calc:                       135.92 135.91
    compute gradient:          77.60  77.60
      nuc rep:                  0.00   0.00
      one electron gradient:    0.07   0.06
      overlap gradient:         0.02   0.02
      two electron gradient:   77.51  77.51
        grad:                  77.51  77.51
          integrate:           77.01  77.00
          two-body:             0.31   0.31
            contribution:       0.26   0.26
              start thread:     0.26   0.26
              stop thread:      0.00   0.00
            setup:              0.05   0.05
    vector:                    58.31  58.32
      density:                  0.00   0.01
      evals:                    0.01   0.01
      extrap:                   0.02   0.02
      fock:                    58.06  58.05
        accum:                  0.00   0.00
        init pmax:              0.00   0.00
        integrate:             57.64  57.65
        local data:             0.01   0.01
        setup:                  0.05   0.04
        start thread:           0.18   0.20
        stop thread:            0.00   0.00
        sum:                    0.00   0.00
        symm:                   0.06   0.05
  input:                        0.19   0.18
    vector:                     0.07   0.07
      density:                  0.00   0.00
      evals:                    0.00   0.00
      extrap:                   0.00   0.01
      fock:                     0.05   0.04
        accum:                  0.00   0.00
        ao_gmat:                0.01   0.02
          start thread:         0.01   0.02
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.00   0.00
        setup:                  0.02   0.01
        sum:                    0.00   0.00
        symm:                   0.02   0.01

  End Time: Sun Jan  9 18:53:13 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_b2h6hfsultrafine631gsauto.qci0000644001335200001440000000774410250460742025076 0ustar  cljanssusersh2:
  H     0.0000000000     0.0000000000     0.3649837261
  H     0.0000000000     0.0000000000    -0.3649837261

frequencies:
no
test_molecule_symmetry:
auto auto auto auto auto auto auto auto auto auto                        c2v  d2h  c2v  c2v  cs   c2v  c2v

alh:
  Al  0.00  0.00  -0.001118
   H  0.00  0.00   1.651118

gradient:
yes
socc:
auto
test_molecule_docc:
-    -    -    -    -    -    -    -    -    -                        -    -    -   5,0,1,2 -  -    -

optimize:
no
docc:
-
fzc:

hcl:
    H     0.0000     0.0000     0.6331
   Cl     0.0000     0.0000    -0.6331

h2o:
  O   -0.0643722169     0.0000000000     0.0000000000
  H    0.5089952746     0.0000000000     0.7540982555
  H    0.5089952746     0.0000000000    -0.7540982555

ch4:
     C     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000    -0.8847967232    -0.6256580847
     H     0.0000000000     0.8847967232    -0.6256580847
     H    -0.8847967232     0.0000000000     0.6256580847
     H     0.8847967232     0.0000000000     0.6256580847

grid:
ultrafine
test_molecule:
h2   lih  beh2 b2h6 nh3  ch4  c2h4 c2h2 h2o  hf                        nah  mgh2 alh  sih2 ph3  h2s  hcl

nh3:
    N    -0.0034916912     0.0850981908     0.0000000000
    H    -0.4697337384    -0.2845917194     0.8068357296
    H    -0.4697337384    -0.2845917194    -0.8068357296
    H     0.9276944781    -0.2863720340    -0.0000000000

mgh2:
  Mg 0.00 0.00  0.00000
  H  0.00 0.00  1.71781
  H  0.00 0.00 -1.71781

h2s:
    S     0.0000     0.0000     0.6043
    H     0.9730     0.0000    -0.2971
    H    -0.9730     0.0000    -0.2971

ph3:
  P    -0.0041     0.5472     0.0000
  H    -0.6045    -0.1814     1.0377
  H    -0.6045    -0.1814    -1.0377
  H     1.1930    -0.1844     0.0000

basis:
6-31G*
nah:
  Na 0 0  0.9571
  H  0 0 -0.9571

restart:
no
test_basis:
6-31G*
beh2:
    Be     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000     0.0000000000     1.3342153178
     H     0.0000000000     0.0000000000    -1.3342153178

method:
HFS
followed:

fzv:

lih:
      Li     0.0000000000     0.0000000000     0.2936148994
       H     0.0000000000     0.0000000000    -1.3419237162

fixed:

test_method:
HFS
label:
dft set test series
b2h6:
     H     1.0369050385     0.0000000000     1.4625096424
     H    -1.0369050385    -0.0000000000     1.4625096424
     B     0.0000000000    -0.0000000000     0.8890284659
     H    -0.0000000000     0.9696027632     0.0000000000
     H    -0.0000000000    -0.9696027632     0.0000000000
     B     0.0000000000    -0.0000000000    -0.8890284659
     H     1.0369050385     0.0000000000    -1.4625096424
     H    -1.0369050385     0.0000000000    -1.4625096424

c2h2:
     H     0.0000000000     0.0000000000     1.6496819172
     C     0.0000000000     0.0000000000     0.5927241884
     C     0.0000000000     0.0000000000    -0.5927241884
     H     0.0000000000     0.0000000000    -1.6496819172

c2h4:
     C     0.0000000000     0.0000000000     0.6584663935
     C     0.0000000000     0.0000000000    -0.6584663935
     H     0.9143341544     0.0000000000    -1.2257013122
     H    -0.9143341544     0.0000000000    -1.2257013122
     H     0.9143341544     0.0000000000     1.2257013122
     H    -0.9143341544     0.0000000000     1.2257013122

state:
1
molecule:
     H     1.0369050385     0.0000000000     1.4625096424
     H    -1.0369050385    -0.0000000000     1.4625096424
     B     0.0000000000    -0.0000000000     0.8890284659
     H    -0.0000000000     0.9696027632     0.0000000000
     H    -0.0000000000    -0.9696027632     0.0000000000
     B     0.0000000000    -0.0000000000    -0.8890284659
     H     1.0369050385     0.0000000000    -1.4625096424
     H    -1.0369050385     0.0000000000    -1.4625096424

sih2:
 Si  0.00   0.0000  0.02361
  H  0.00  -1.0971 -1.01181
  H  0.00   1.0971 -1.01181

test_grid:
default ultrafine
hf:
     H     0.0000000000     0.0000000000     0.9051021455
     F     0.0000000000     0.0000000000    -0.0058532739

checkpoint:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_beh2hfs631gsauto.in0000644001335200001440000000302110250460742023055 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: dft set test series
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
    Be     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.334215317800 ]
     H     [     0.000000000000     0.000000000000    -1.334215317800 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_beh2hfs631gsauto.out0000644001335200001440000002345010250460742023266 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:53:08 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Molecule: setting point group to d2h

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     1     1
      Maximum orthogonalization residual = 1.75715
      Minimum orthogonalization residual = 0.23583
      docc = [ 2 0 0 0 0 1 0 0 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    3.3712749033

                       565 integrals
      iter     1 energy =  -15.5404442299 delta = 4.82609e-01
                       565 integrals
      iter     2 energy =  -15.5594884008 delta = 5.48319e-02
                       565 integrals
      iter     3 energy =  -15.5598193345 delta = 8.77771e-03
                       565 integrals
      iter     4 energy =  -15.5598237840 delta = 1.21912e-03
                       565 integrals
      iter     5 energy =  -15.5598237944 delta = 6.16808e-05

      HOMO is     1 B1u =  -0.420749
      LUMO is     1 B2u =   0.211921

      total scf energy =  -15.5598237944

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):             8     1     1     1     0     4     2     2
        Maximum orthogonalization residual = 4.57475
        Minimum orthogonalization residual = 0.0133336
        The number of electrons in the projected density = 5.99821

  docc = [ 2 0 0 0 0 1 0 0 ]
  nbasis = 19

  Molecular formula H2Be

  MPQC options:
    matrixkit     = 
    filename      = dft_beh2hfs631gsauto
    restart_file  = dft_beh2hfs631gsauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 118164 bytes
  integral cache = 31878796 bytes
  nuclear repulsion energy =    3.3712749033

                 19058 integrals
  Total integration points = 4049
  Integrated electron density error = -0.000041129162
  iter     1 energy =  -15.2897689028 delta = 1.68370e-01
                 19107 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000016628573
  iter     2 energy =  -15.3185607497 delta = 6.12729e-02
                 19104 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000017112371
  iter     3 energy =  -15.3208711423 delta = 1.29295e-02
                 19107 integrals
  Total integration points = 24639
  Integrated electron density error = 0.000002276129
  iter     4 energy =  -15.3210485624 delta = 3.21677e-03
                 19098 integrals
  Total integration points = 24639
  Integrated electron density error = 0.000002300679
  iter     5 energy =  -15.3210647128 delta = 7.08301e-04
                 19108 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000107768
  iter     6 energy =  -15.3210614901 delta = 5.06048e-06
                 19105 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000107768
  iter     7 energy =  -15.3210614903 delta = 6.84029e-07
                 19107 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000107770
  iter     8 energy =  -15.3210614903 delta = 3.18134e-06
                 19106 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000107769
  iter     9 energy =  -15.3210614904 delta = 1.67927e-06
                 19108 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000107772
  iter    10 energy =  -15.3210614904 delta = 1.39847e-07
                 19108 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000107772
  iter    11 energy =  -15.3210614904 delta = 1.29918e-08

  HOMO is     1 B1u =  -0.223637
  LUMO is     1 B3u =  -0.022084

  total scf energy =  -15.3210614904

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000000107066
  Total Gradient:
       1  Be  -0.0000000000  -0.0000000000  -0.0000000000
       2   H  -0.0000000000  -0.0000000000  -0.0108946627
       3   H   0.0000000000   0.0000000000   0.0108946628
Value of the MolecularEnergy:  -15.3210614904


  Gradient of the MolecularEnergy:
      1   -0.0154073798

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.120698e-12 (1.000000e-08) (computed)
      gradient_accuracy = 5.120698e-10 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2Be
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1    Be [    0.0000000000     0.0000000000     0.0000000000]
           2     H [    0.0000000000     0.0000000000     1.3342153178]
           3     H [    0.0000000000     0.0000000000    -1.3342153178]
        }
      )
      Atomic Masses:
          9.01218    1.00783    1.00783

      Bonds:
        STRE       s1     1.33421    1    2         Be-H
        STRE       s2     1.33421    1    3         Be-H
      Bends:
        LINIP      b1     0.00000    2    1    3      H-Be-H
        LINOP      b2     0.00000    2    1    3      H-Be-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 19
      nshell = 8
      nprim  = 19
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1   Be    1.030340  2.829055  0.138537  0.002068
        2    H   -0.515170  1.515170
        3    H   -0.515170  1.515170

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      docc = [ 2 0 0 0 0 1 0 0 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "dft_beh2hfs631gsauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         3.30 3.30
  NAO:                        0.01 0.01
  calc:                       3.19 3.18
    compute gradient:         0.82 0.81
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.81 0.80
        grad:                 0.81 0.80
          integrate:          0.66 0.66
          two-body:           0.03 0.02
            contribution:     0.01 0.01
              start thread:   0.01 0.01
              stop thread:    0.00 0.00
            setup:            0.02 0.01
    vector:                   2.37 2.37
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.02
      fock:                   2.22 2.21
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            2.07 2.07
        local data:           0.00 0.00
        setup:                0.04 0.03
        start thread:         0.02 0.02
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.03 0.03
  input:                      0.10 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:53:12 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_beh2hfs631gsauto.qci0000644001335200001440000000730010250460742023227 0ustar  cljanssusersh2:
  H     0.0000000000     0.0000000000     0.3649837261
  H     0.0000000000     0.0000000000    -0.3649837261

frequencies:
no
test_molecule_symmetry:
auto auto auto auto auto auto auto auto auto auto                        c2v  d2h  c2v  c2v  cs   c2v  c2v

alh:
  Al  0.00  0.00  -0.001118
   H  0.00  0.00   1.651118

gradient:
yes
socc:
auto
test_molecule_docc:
-    -    -    -    -    -    -    -    -    -                        -    -    -   5,0,1,2 -  -    -

optimize:
no
docc:
-
fzc:

hcl:
    H     0.0000     0.0000     0.6331
   Cl     0.0000     0.0000    -0.6331

h2o:
  O   -0.0643722169     0.0000000000     0.0000000000
  H    0.5089952746     0.0000000000     0.7540982555
  H    0.5089952746     0.0000000000    -0.7540982555

ch4:
     C     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000    -0.8847967232    -0.6256580847
     H     0.0000000000     0.8847967232    -0.6256580847
     H    -0.8847967232     0.0000000000     0.6256580847
     H     0.8847967232     0.0000000000     0.6256580847

grid:
default
test_molecule:
h2   lih  beh2 b2h6 nh3  ch4  c2h4 c2h2 h2o  hf                        nah  mgh2 alh  sih2 ph3  h2s  hcl

nh3:
    N    -0.0034916912     0.0850981908     0.0000000000
    H    -0.4697337384    -0.2845917194     0.8068357296
    H    -0.4697337384    -0.2845917194    -0.8068357296
    H     0.9276944781    -0.2863720340    -0.0000000000

mgh2:
  Mg 0.00 0.00  0.00000
  H  0.00 0.00  1.71781
  H  0.00 0.00 -1.71781

h2s:
    S     0.0000     0.0000     0.6043
    H     0.9730     0.0000    -0.2971
    H    -0.9730     0.0000    -0.2971

ph3:
  P    -0.0041     0.5472     0.0000
  H    -0.6045    -0.1814     1.0377
  H    -0.6045    -0.1814    -1.0377
  H     1.1930    -0.1844     0.0000

basis:
6-31G*
nah:
  Na 0 0  0.9571
  H  0 0 -0.9571

restart:
no
test_basis:
6-31G*
beh2:
    Be     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000     0.0000000000     1.3342153178
     H     0.0000000000     0.0000000000    -1.3342153178

method:
HFS
followed:

fzv:

lih:
      Li     0.0000000000     0.0000000000     0.2936148994
       H     0.0000000000     0.0000000000    -1.3419237162

fixed:

test_method:
HFS
label:
dft set test series
b2h6:
     H     1.0369050385     0.0000000000     1.4625096424
     H    -1.0369050385    -0.0000000000     1.4625096424
     B     0.0000000000    -0.0000000000     0.8890284659
     H    -0.0000000000     0.9696027632     0.0000000000
     H    -0.0000000000    -0.9696027632     0.0000000000
     B     0.0000000000    -0.0000000000    -0.8890284659
     H     1.0369050385     0.0000000000    -1.4625096424
     H    -1.0369050385     0.0000000000    -1.4625096424

c2h2:
     H     0.0000000000     0.0000000000     1.6496819172
     C     0.0000000000     0.0000000000     0.5927241884
     C     0.0000000000     0.0000000000    -0.5927241884
     H     0.0000000000     0.0000000000    -1.6496819172

c2h4:
     C     0.0000000000     0.0000000000     0.6584663935
     C     0.0000000000     0.0000000000    -0.6584663935
     H     0.9143341544     0.0000000000    -1.2257013122
     H    -0.9143341544     0.0000000000    -1.2257013122
     H     0.9143341544     0.0000000000     1.2257013122
     H    -0.9143341544     0.0000000000     1.2257013122

state:
1
molecule:
    Be     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000     0.0000000000     1.3342153178
     H     0.0000000000     0.0000000000    -1.3342153178

sih2:
 Si  0.00   0.0000  0.02361
  H  0.00  -1.0971 -1.01181
  H  0.00   1.0971 -1.01181

test_grid:
default ultrafine
hf:
     H     0.0000000000     0.0000000000     0.9051021455
     F     0.0000000000     0.0000000000    -0.0058532739

checkpoint:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_beh2hfsultrafine631gsauto.in0000644001335200001440000000311510250460742024773 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: dft set test series
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
    Be     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.334215317800 ]
     H     [     0.000000000000     0.000000000000    -1.334215317800 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFS"
    integrator: (grid = ultrafine)
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_beh2hfsultrafine631gsauto.out0000644001335200001440000002366110250460742025204 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n101
  Start Time: Sun Jan  9 18:51:10 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Molecule: setting point group to d2h

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     1     1
      Maximum orthogonalization residual = 1.75715
      Minimum orthogonalization residual = 0.23583
      docc = [ 2 0 0 0 0 1 0 0 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    3.3712749033

                       565 integrals
      iter     1 energy =  -15.5404442299 delta = 4.82609e-01
                       565 integrals
      iter     2 energy =  -15.5594884008 delta = 5.48319e-02
                       565 integrals
      iter     3 energy =  -15.5598193345 delta = 8.77771e-03
                       565 integrals
      iter     4 energy =  -15.5598237840 delta = 1.21912e-03
                       565 integrals
      iter     5 energy =  -15.5598237944 delta = 6.16808e-05

      HOMO is     1 B1u =  -0.420749
      LUMO is     1 B2u =   0.211921

      total scf energy =  -15.5598237944

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):             8     1     1     1     0     4     2     2
        Maximum orthogonalization residual = 4.57475
        Minimum orthogonalization residual = 0.0133336
        The number of electrons in the projected density = 5.99821

  docc = [ 2 0 0 0 0 1 0 0 ]
  nbasis = 19

  Molecular formula H2Be

  MPQC options:
    matrixkit     = 
    filename      = dft_beh2hfsultrafine631gsauto
    restart_file  = dft_beh2hfsultrafine631gsauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 118164 bytes
  integral cache = 31878796 bytes
  nuclear repulsion energy =    3.3712749033

                 19058 integrals
  Total integration points = 4049
  Integrated electron density error = -0.000041129162
  iter     1 energy =  -15.2897689028 delta = 1.68370e-01
                 19107 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000016628573
  iter     2 energy =  -15.3185607497 delta = 6.12729e-02
                 19104 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000017112371
  iter     3 energy =  -15.3208711423 delta = 1.29295e-02
                 19107 integrals
  Total integration points = 24639
  Integrated electron density error = 0.000002276129
  iter     4 energy =  -15.3210485624 delta = 3.21677e-03
                 19098 integrals
  Total integration points = 24639
  Integrated electron density error = 0.000002300679
  iter     5 energy =  -15.3210647128 delta = 7.08301e-04
                 19108 integrals
  Total integration points = 305577
  Integrated electron density error = -0.000000000822
  iter     6 energy =  -15.3210614373 delta = 5.06048e-06
                 19105 integrals
  Total integration points = 305577
  Integrated electron density error = -0.000000000822
  iter     7 energy =  -15.3210614374 delta = 6.83141e-07
                 19107 integrals
  Total integration points = 305577
  Integrated electron density error = -0.000000000822
  iter     8 energy =  -15.3210614374 delta = 3.17419e-06
                 19106 integrals
  Total integration points = 305577
  Integrated electron density error = -0.000000000822
  iter     9 energy =  -15.3210614376 delta = 1.67037e-06
                 19108 integrals
  Total integration points = 305577
  Integrated electron density error = -0.000000000816
  iter    10 energy =  -15.3210614376 delta = 1.38967e-07
                 19108 integrals
  Total integration points = 305577
  Integrated electron density error = -0.000000000816
  iter    11 energy =  -15.3210614376 delta = 1.30276e-08

  HOMO is     1 B1u =  -0.223637
  LUMO is     1 B3u =  -0.022084

  total scf energy =  -15.3210614376

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 305577
  Integrated electron density error = -0.000000001643
  Total Gradient:
       1  Be   0.0000000000   0.0000000000  -0.0000000000
       2   H  -0.0000000000  -0.0000000000  -0.0108947006
       3   H  -0.0000000000  -0.0000000000   0.0108947006
Value of the MolecularEnergy:  -15.3210614376


  Gradient of the MolecularEnergy:
      1   -0.0154074334

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.189223e-12 (1.000000e-08) (computed)
      gradient_accuracy = 5.189223e-10 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2Be
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1    Be [    0.0000000000     0.0000000000     0.0000000000]
           2     H [    0.0000000000     0.0000000000     1.3342153178]
           3     H [    0.0000000000     0.0000000000    -1.3342153178]
        }
      )
      Atomic Masses:
          9.01218    1.00783    1.00783

      Bonds:
        STRE       s1     1.33421    1    2         Be-H
        STRE       s2     1.33421    1    3         Be-H
      Bends:
        LINIP      b1     0.00000    2    1    3      H-Be-H
        LINOP      b2     0.00000    2    1    3      H-Be-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 19
      nshell = 8
      nprim  = 19
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1   Be    1.030340  2.829055  0.138537  0.002068
        2    H   -0.515170  1.515170
        3    H   -0.515170  1.515170

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      docc = [ 2 0 0 0 0 1 0 0 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned ultrafine grid employed
  The following keywords in "dft_beh2hfsultrafine631gsauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         16.44 16.45
  NAO:                         0.01  0.01
  calc:                       16.33 16.32
    compute gradient:          4.61  4.61
      nuc rep:                 0.00  0.00
      one electron gradient:   0.01  0.01
      overlap gradient:        0.00  0.00
      two electron gradient:   4.60  4.60
        grad:                  4.60  4.60
          integrate:           4.45  4.45
          two-body:            0.02  0.02
            contribution:      0.01  0.01
              start thread:    0.01  0.01
              stop thread:     0.00  0.00
            setup:             0.01  0.01
    vector:                   11.72 11.71
      density:                 0.00  0.00
      evals:                   0.00  0.01
      extrap:                  0.03  0.02
      fock:                   11.56 11.55
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:            11.41 11.41
        local data:            0.00  0.00
        setup:                 0.03  0.03
        start thread:          0.01  0.02
        stop thread:           0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.05  0.03
  input:                       0.10  0.11
    vector:                    0.02  0.02
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.00
      fock:                    0.02  0.01
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.00
          start thread:        0.00  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.01  0.01
        sum:                   0.00  0.00
        symm:                  0.01  0.01

  End Time: Sun Jan  9 18:51:26 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_beh2hfsultrafine631gsauto.qci0000644001335200001440000000730210250460742025143 0ustar  cljanssusersh2:
  H     0.0000000000     0.0000000000     0.3649837261
  H     0.0000000000     0.0000000000    -0.3649837261

frequencies:
no
test_molecule_symmetry:
auto auto auto auto auto auto auto auto auto auto                        c2v  d2h  c2v  c2v  cs   c2v  c2v

alh:
  Al  0.00  0.00  -0.001118
   H  0.00  0.00   1.651118

gradient:
yes
socc:
auto
test_molecule_docc:
-    -    -    -    -    -    -    -    -    -                        -    -    -   5,0,1,2 -  -    -

optimize:
no
docc:
-
fzc:

hcl:
    H     0.0000     0.0000     0.6331
   Cl     0.0000     0.0000    -0.6331

h2o:
  O   -0.0643722169     0.0000000000     0.0000000000
  H    0.5089952746     0.0000000000     0.7540982555
  H    0.5089952746     0.0000000000    -0.7540982555

ch4:
     C     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000    -0.8847967232    -0.6256580847
     H     0.0000000000     0.8847967232    -0.6256580847
     H    -0.8847967232     0.0000000000     0.6256580847
     H     0.8847967232     0.0000000000     0.6256580847

grid:
ultrafine
test_molecule:
h2   lih  beh2 b2h6 nh3  ch4  c2h4 c2h2 h2o  hf                        nah  mgh2 alh  sih2 ph3  h2s  hcl

nh3:
    N    -0.0034916912     0.0850981908     0.0000000000
    H    -0.4697337384    -0.2845917194     0.8068357296
    H    -0.4697337384    -0.2845917194    -0.8068357296
    H     0.9276944781    -0.2863720340    -0.0000000000

mgh2:
  Mg 0.00 0.00  0.00000
  H  0.00 0.00  1.71781
  H  0.00 0.00 -1.71781

h2s:
    S     0.0000     0.0000     0.6043
    H     0.9730     0.0000    -0.2971
    H    -0.9730     0.0000    -0.2971

ph3:
  P    -0.0041     0.5472     0.0000
  H    -0.6045    -0.1814     1.0377
  H    -0.6045    -0.1814    -1.0377
  H     1.1930    -0.1844     0.0000

basis:
6-31G*
nah:
  Na 0 0  0.9571
  H  0 0 -0.9571

restart:
no
test_basis:
6-31G*
beh2:
    Be     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000     0.0000000000     1.3342153178
     H     0.0000000000     0.0000000000    -1.3342153178

method:
HFS
followed:

fzv:

lih:
      Li     0.0000000000     0.0000000000     0.2936148994
       H     0.0000000000     0.0000000000    -1.3419237162

fixed:

test_method:
HFS
label:
dft set test series
b2h6:
     H     1.0369050385     0.0000000000     1.4625096424
     H    -1.0369050385    -0.0000000000     1.4625096424
     B     0.0000000000    -0.0000000000     0.8890284659
     H    -0.0000000000     0.9696027632     0.0000000000
     H    -0.0000000000    -0.9696027632     0.0000000000
     B     0.0000000000    -0.0000000000    -0.8890284659
     H     1.0369050385     0.0000000000    -1.4625096424
     H    -1.0369050385     0.0000000000    -1.4625096424

c2h2:
     H     0.0000000000     0.0000000000     1.6496819172
     C     0.0000000000     0.0000000000     0.5927241884
     C     0.0000000000     0.0000000000    -0.5927241884
     H     0.0000000000     0.0000000000    -1.6496819172

c2h4:
     C     0.0000000000     0.0000000000     0.6584663935
     C     0.0000000000     0.0000000000    -0.6584663935
     H     0.9143341544     0.0000000000    -1.2257013122
     H    -0.9143341544     0.0000000000    -1.2257013122
     H     0.9143341544     0.0000000000     1.2257013122
     H    -0.9143341544     0.0000000000     1.2257013122

state:
1
molecule:
    Be     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000     0.0000000000     1.3342153178
     H     0.0000000000     0.0000000000    -1.3342153178

sih2:
 Si  0.00   0.0000  0.02361
  H  0.00  -1.0971 -1.01181
  H  0.00   1.0971 -1.01181

test_grid:
default ultrafine
hf:
     H     0.0000000000     0.0000000000     0.9051021455
     F     0.0000000000     0.0000000000    -0.0058532739

checkpoint:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_c2h2hfs631gsauto.in0000644001335200001440000000313110250460742022775 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: dft set test series
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     1.649681917200 ]
     C     [     0.000000000000     0.000000000000     0.592724188400 ]
     C     [     0.000000000000     0.000000000000    -0.592724188400 ]
     H     [     0.000000000000     0.000000000000    -1.649681917200 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_c2h2hfs631gsauto.out0000644001335200001440000002400710250460742023203 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n66
  Start Time: Sun Jan  9 18:52:16 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Molecule: setting point group to d2h

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1     0     4     1     1
      Maximum orthogonalization residual = 2.05705
      Minimum orthogonalization residual = 0.127246
      docc = [ 3 0 0 0 0 2 1 1 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   25.0703432139

                      2502 integrals
      iter     1 energy =  -75.7969797277 delta = 4.66855e-01
                      2552 integrals
      iter     2 energy =  -75.8536570860 delta = 5.31060e-02
                      2501 integrals
      iter     3 energy =  -75.8552341936 delta = 1.07171e-02
                      2557 integrals
      iter     4 energy =  -75.8552667073 delta = 1.76119e-03
                      2558 integrals
      iter     5 energy =  -75.8552668046 delta = 9.21163e-05
                      2559 integrals
      iter     6 energy =  -75.8552668085 delta = 3.76601e-06

      HOMO is     1 B3u =  -0.356302
      LUMO is     1 B2g =   0.402294

      total scf energy =  -75.8552668085

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):            10     1     3     3     1    10     3     3
        Maximum orthogonalization residual = 5.82077
        Minimum orthogonalization residual = 0.00090862
        The number of electrons in the projected density = 13.9835

  docc = [ 3 0 0 0 0 2 1 1 ]
  nbasis = 34

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = dft_c2h2hfs631gsauto
    restart_file  = dft_c2h2hfs631gsauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 148422 bytes
  integral cache = 31842058 bytes
  nuclear repulsion energy =   25.0703432139

                112231 integrals
  Total integration points = 5412
  Integrated electron density error = -0.000168166854
  iter     1 energy =  -75.6021556130 delta = 1.42630e-01
                112485 integrals
  Total integration points = 15204
  Integrated electron density error = -0.000003568281
  iter     2 energy =  -75.6912077001 delta = 3.77514e-02
                112298 integrals
  Total integration points = 15204
  Integrated electron density error = -0.000003399106
  iter     3 energy =  -75.6930728612 delta = 9.70624e-03
                112242 integrals
  Total integration points = 15204
  Integrated electron density error = -0.000003344444
  iter     4 energy =  -75.6974919176 delta = 5.73787e-03
                112503 integrals
  Total integration points = 33116
  Integrated electron density error = 0.000002331842
  iter     5 energy =  -75.6978359878 delta = 1.41499e-03
                112504 integrals
  Total integration points = 61780
  Integrated electron density error = 0.000000021076
  iter     6 energy =  -75.6978346931 delta = 1.12336e-04
                112506 integrals
  Total integration points = 61780
  Integrated electron density error = 0.000000021198
  iter     7 energy =  -75.6978347074 delta = 1.02083e-05
                112229 integrals
  Total integration points = 61780
  Integrated electron density error = 0.000000021198
  iter     8 energy =  -75.6978347076 delta = 1.11136e-06
                112507 integrals
  Total integration points = 61780
  Integrated electron density error = 0.000000021208
  iter     9 energy =  -75.6978347076 delta = 1.13883e-07

  HOMO is     1 B3u =  -0.204097
  LUMO is     1 B3g =   0.063781

  total scf energy =  -75.6978347076

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 61780
  Integrated electron density error = 0.000000019773
  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0272437290
       2   C   0.0000000000   0.0000000000  -0.0577079993
       3   C  -0.0000000000  -0.0000000000   0.0577079993
       4   H   0.0000000000   0.0000000000   0.0272437290
Value of the MolecularEnergy:  -75.6978347076


  Gradient of the MolecularEnergy:
      1   -0.0328262142
      2   -0.0873136722

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.984800e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.984800e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: C2H2
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000     1.6496819172]
           2     C [    0.0000000000     0.0000000000     0.5927241884]
           3     C [    0.0000000000     0.0000000000    -0.5927241884]
           4     H [    0.0000000000     0.0000000000    -1.6496819172]
        }
      )
      Atomic Masses:
          1.00783   12.00000   12.00000    1.00783

      Bonds:
        STRE       s1     1.05696    1    2         H-C
        STRE       s2     1.18545    2    3         C-C
        STRE       s3     1.05696    3    4         C-H
      Bends:
        LINIP      b1     0.00000    1    2    3      H-C-C
        LINOP      b2     0.00000    1    2    3      H-C-C
        LINIP      b3     0.00000    2    3    4      C-C-H
        LINOP      b4     0.00000    2    3    4      C-C-H
      Torsions:
        STOR      st1    -0.00000    1    2    3    4   H-C-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 34
      nshell = 12
      nprim  = 30
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    H    0.246439  0.753561
        2    C   -0.246439  3.009298  3.234709  0.002432
        3    C   -0.246439  3.009298  3.234709  0.002432
        4    H    0.246439  0.753561

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 7
      docc = [ 3 0 0 0 0 2 1 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "dft_c2h2hfs631gsauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         6.06 6.06
  NAO:                        0.03 0.02
  calc:                       5.90 5.90
    compute gradient:         2.29 2.30
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  2.26 2.26
        grad:                 2.26 2.26
          integrate:          2.00 2.00
          two-body:           0.17 0.17
            contribution:     0.13 0.13
              start thread:   0.13 0.13
              stop thread:    0.00 0.00
            setup:            0.04 0.04
    vector:                   3.61 3.61
      density:                0.01 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.02
      fock:                   3.49 3.47
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            3.25 3.26
        local data:           0.00 0.00
        setup:                0.04 0.03
        start thread:         0.08 0.09
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.04 0.03
  input:                      0.13 0.13
    vector:                   0.04 0.04
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.03 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sun Jan  9 18:52:22 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_c2h2hfs631gsauto.qci0000644001335200001440000000737210250460742023156 0ustar  cljanssusersh2:
  H     0.0000000000     0.0000000000     0.3649837261
  H     0.0000000000     0.0000000000    -0.3649837261

frequencies:
no
test_molecule_symmetry:
auto auto auto auto auto auto auto auto auto auto                        c2v  d2h  c2v  c2v  cs   c2v  c2v

alh:
  Al  0.00  0.00  -0.001118
   H  0.00  0.00   1.651118

gradient:
yes
socc:
auto
test_molecule_docc:
-    -    -    -    -    -    -    -    -    -                        -    -    -   5,0,1,2 -  -    -

optimize:
no
docc:
-
fzc:

hcl:
    H     0.0000     0.0000     0.6331
   Cl     0.0000     0.0000    -0.6331

h2o:
  O   -0.0643722169     0.0000000000     0.0000000000
  H    0.5089952746     0.0000000000     0.7540982555
  H    0.5089952746     0.0000000000    -0.7540982555

ch4:
     C     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000    -0.8847967232    -0.6256580847
     H     0.0000000000     0.8847967232    -0.6256580847
     H    -0.8847967232     0.0000000000     0.6256580847
     H     0.8847967232     0.0000000000     0.6256580847

grid:
default
test_molecule:
h2   lih  beh2 b2h6 nh3  ch4  c2h4 c2h2 h2o  hf                        nah  mgh2 alh  sih2 ph3  h2s  hcl

nh3:
    N    -0.0034916912     0.0850981908     0.0000000000
    H    -0.4697337384    -0.2845917194     0.8068357296
    H    -0.4697337384    -0.2845917194    -0.8068357296
    H     0.9276944781    -0.2863720340    -0.0000000000

mgh2:
  Mg 0.00 0.00  0.00000
  H  0.00 0.00  1.71781
  H  0.00 0.00 -1.71781

h2s:
    S     0.0000     0.0000     0.6043
    H     0.9730     0.0000    -0.2971
    H    -0.9730     0.0000    -0.2971

ph3:
  P    -0.0041     0.5472     0.0000
  H    -0.6045    -0.1814     1.0377
  H    -0.6045    -0.1814    -1.0377
  H     1.1930    -0.1844     0.0000

basis:
6-31G*
nah:
  Na 0 0  0.9571
  H  0 0 -0.9571

restart:
no
test_basis:
6-31G*
beh2:
    Be     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000     0.0000000000     1.3342153178
     H     0.0000000000     0.0000000000    -1.3342153178

method:
HFS
followed:

fzv:

lih:
      Li     0.0000000000     0.0000000000     0.2936148994
       H     0.0000000000     0.0000000000    -1.3419237162

fixed:

test_method:
HFS
label:
dft set test series
b2h6:
     H     1.0369050385     0.0000000000     1.4625096424
     H    -1.0369050385    -0.0000000000     1.4625096424
     B     0.0000000000    -0.0000000000     0.8890284659
     H    -0.0000000000     0.9696027632     0.0000000000
     H    -0.0000000000    -0.9696027632     0.0000000000
     B     0.0000000000    -0.0000000000    -0.8890284659
     H     1.0369050385     0.0000000000    -1.4625096424
     H    -1.0369050385     0.0000000000    -1.4625096424

c2h2:
     H     0.0000000000     0.0000000000     1.6496819172
     C     0.0000000000     0.0000000000     0.5927241884
     C     0.0000000000     0.0000000000    -0.5927241884
     H     0.0000000000     0.0000000000    -1.6496819172

c2h4:
     C     0.0000000000     0.0000000000     0.6584663935
     C     0.0000000000     0.0000000000    -0.6584663935
     H     0.9143341544     0.0000000000    -1.2257013122
     H    -0.9143341544     0.0000000000    -1.2257013122
     H     0.9143341544     0.0000000000     1.2257013122
     H    -0.9143341544     0.0000000000     1.2257013122

state:
1
molecule:
     H     0.0000000000     0.0000000000     1.6496819172
     C     0.0000000000     0.0000000000     0.5927241884
     C     0.0000000000     0.0000000000    -0.5927241884
     H     0.0000000000     0.0000000000    -1.6496819172

sih2:
 Si  0.00   0.0000  0.02361
  H  0.00  -1.0971 -1.01181
  H  0.00   1.0971 -1.01181

test_grid:
default ultrafine
hf:
     H     0.0000000000     0.0000000000     0.9051021455
     F     0.0000000000     0.0000000000    -0.0058532739

checkpoint:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_c2h2hfsultrafine631gsauto.in0000644001335200001440000000322510250460742024713 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: dft set test series
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     1.649681917200 ]
     C     [     0.000000000000     0.000000000000     0.592724188400 ]
     C     [     0.000000000000     0.000000000000    -0.592724188400 ]
     H     [     0.000000000000     0.000000000000    -1.649681917200 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFS"
    integrator: (grid = ultrafine)
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_c2h2hfsultrafine631gsauto.out0000644001335200001440000002420710250460742025117 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n68
  Start Time: Sun Jan  9 18:51:03 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Molecule: setting point group to d2h

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1     0     4     1     1
      Maximum orthogonalization residual = 2.05705
      Minimum orthogonalization residual = 0.127246
      docc = [ 3 0 0 0 0 2 1 1 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   25.0703432139

                      2502 integrals
      iter     1 energy =  -75.7969797277 delta = 4.66855e-01
                      2552 integrals
      iter     2 energy =  -75.8536570860 delta = 5.31060e-02
                      2501 integrals
      iter     3 energy =  -75.8552341936 delta = 1.07171e-02
                      2557 integrals
      iter     4 energy =  -75.8552667073 delta = 1.76119e-03
                      2558 integrals
      iter     5 energy =  -75.8552668046 delta = 9.21163e-05
                      2559 integrals
      iter     6 energy =  -75.8552668085 delta = 3.76601e-06

      HOMO is     1 B3u =  -0.356302
      LUMO is     1 B2g =   0.402294

      total scf energy =  -75.8552668085

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):            10     1     3     3     1    10     3     3
        Maximum orthogonalization residual = 5.82077
        Minimum orthogonalization residual = 0.00090862
        The number of electrons in the projected density = 13.9835

  docc = [ 3 0 0 0 0 2 1 1 ]
  nbasis = 34

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = dft_c2h2hfsultrafine631gsauto
    restart_file  = dft_c2h2hfsultrafine631gsauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 148422 bytes
  integral cache = 31842058 bytes
  nuclear repulsion energy =   25.0703432139

                112231 integrals
  Total integration points = 5412
  Integrated electron density error = -0.000168166854
  iter     1 energy =  -75.6021556130 delta = 1.42630e-01
                112485 integrals
  Total integration points = 15204
  Integrated electron density error = -0.000003568281
  iter     2 energy =  -75.6912077001 delta = 3.77514e-02
                112298 integrals
  Total integration points = 15204
  Integrated electron density error = -0.000003399106
  iter     3 energy =  -75.6930728612 delta = 9.70624e-03
                112242 integrals
  Total integration points = 15204
  Integrated electron density error = -0.000003344444
  iter     4 energy =  -75.6974919176 delta = 5.73787e-03
                112503 integrals
  Total integration points = 33116
  Integrated electron density error = 0.000002331842
  iter     5 energy =  -75.6978359878 delta = 1.41499e-03
                112504 integrals
  Total integration points = 61780
  Integrated electron density error = 0.000000021076
  iter     6 energy =  -75.6978346931 delta = 1.12336e-04
                112506 integrals
  Total integration points = 160324
  Integrated electron density error = 0.000000012381
  iter     7 energy =  -75.6978348969 delta = 1.02083e-05
                112229 integrals
  Total integration points = 160324
  Integrated electron density error = 0.000000012380
  iter     8 energy =  -75.6978348970 delta = 1.11517e-06
                112507 integrals
  Total integration points = 408636
  Integrated electron density error = -0.000000000441
  iter     9 energy =  -75.6978348344 delta = 1.17462e-07

  HOMO is     1 B2u =  -0.204097
  LUMO is     1 B3g =   0.063781

  total scf energy =  -75.6978348344

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 408636
  Integrated electron density error = -0.000000001587
  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0272441881
       2   C  -0.0000000000  -0.0000000000  -0.0577092055
       3   C  -0.0000000000  -0.0000000000   0.0577092055
       4   H   0.0000000000   0.0000000000   0.0272441881
Value of the MolecularEnergy:  -75.6978348344


  Gradient of the MolecularEnergy:
      1   -0.0328269326
      2   -0.0873153088

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 2.778175e-09 (1.000000e-08) (computed)
      gradient_accuracy = 2.778175e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: C2H2
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000     1.6496819172]
           2     C [    0.0000000000     0.0000000000     0.5927241884]
           3     C [    0.0000000000     0.0000000000    -0.5927241884]
           4     H [    0.0000000000     0.0000000000    -1.6496819172]
        }
      )
      Atomic Masses:
          1.00783   12.00000   12.00000    1.00783

      Bonds:
        STRE       s1     1.05696    1    2         H-C
        STRE       s2     1.18545    2    3         C-C
        STRE       s3     1.05696    3    4         C-H
      Bends:
        LINIP      b1     0.00000    1    2    3      H-C-C
        LINOP      b2     0.00000    1    2    3      H-C-C
        LINIP      b3     0.00000    2    3    4      C-C-H
        LINOP      b4     0.00000    2    3    4      C-C-H
      Torsions:
        STOR      st1    -0.00000    1    2    3    4   H-C-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 34
      nshell = 12
      nprim  = 30
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    H    0.246439  0.753561
        2    C   -0.246439  3.009298  3.234709  0.002432
        3    C   -0.246439  3.009298  3.234709  0.002432
        4    H    0.246439  0.753561

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 7
      docc = [ 3 0 0 0 0 2 1 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned ultrafine grid employed
  The following keywords in "dft_c2h2hfsultrafine631gsauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         23.32 23.32
  NAO:                         0.03  0.02
  calc:                       23.16 23.16
    compute gradient:         13.88 13.88
      nuc rep:                 0.00  0.00
      one electron gradient:   0.02  0.02
      overlap gradient:        0.01  0.01
      two electron gradient:  13.85 13.85
        grad:                 13.85 13.85
          integrate:          13.59 13.58
          two-body:            0.17  0.17
            contribution:      0.13  0.13
              start thread:    0.13  0.13
              stop thread:     0.00  0.00
            setup:             0.04  0.04
    vector:                    9.28  9.28
      density:                 0.00  0.00
      evals:                   0.00  0.01
      extrap:                  0.01  0.02
      fock:                    9.16  9.14
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:             8.93  8.93
        local data:            0.00  0.00
        setup:                 0.03  0.03
        start thread:          0.10  0.09
        stop thread:           0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.05  0.03
  input:                       0.13  0.13
    vector:                    0.04  0.04
      density:                 0.00  0.00
      evals:                   0.01  0.00
      extrap:                  0.01  0.01
      fock:                    0.01  0.02
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.01
          start thread:        0.00  0.01
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.00  0.01
        sum:                   0.00  0.00
        symm:                  0.01  0.01

  End Time: Sun Jan  9 18:51:26 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_c2h2hfsultrafine631gsauto.qci0000644001335200001440000000737410250460742025072 0ustar  cljanssusersh2:
  H     0.0000000000     0.0000000000     0.3649837261
  H     0.0000000000     0.0000000000    -0.3649837261

frequencies:
no
test_molecule_symmetry:
auto auto auto auto auto auto auto auto auto auto                        c2v  d2h  c2v  c2v  cs   c2v  c2v

alh:
  Al  0.00  0.00  -0.001118
   H  0.00  0.00   1.651118

gradient:
yes
socc:
auto
test_molecule_docc:
-    -    -    -    -    -    -    -    -    -                        -    -    -   5,0,1,2 -  -    -

optimize:
no
docc:
-
fzc:

hcl:
    H     0.0000     0.0000     0.6331
   Cl     0.0000     0.0000    -0.6331

h2o:
  O   -0.0643722169     0.0000000000     0.0000000000
  H    0.5089952746     0.0000000000     0.7540982555
  H    0.5089952746     0.0000000000    -0.7540982555

ch4:
     C     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000    -0.8847967232    -0.6256580847
     H     0.0000000000     0.8847967232    -0.6256580847
     H    -0.8847967232     0.0000000000     0.6256580847
     H     0.8847967232     0.0000000000     0.6256580847

grid:
ultrafine
test_molecule:
h2   lih  beh2 b2h6 nh3  ch4  c2h4 c2h2 h2o  hf                        nah  mgh2 alh  sih2 ph3  h2s  hcl

nh3:
    N    -0.0034916912     0.0850981908     0.0000000000
    H    -0.4697337384    -0.2845917194     0.8068357296
    H    -0.4697337384    -0.2845917194    -0.8068357296
    H     0.9276944781    -0.2863720340    -0.0000000000

mgh2:
  Mg 0.00 0.00  0.00000
  H  0.00 0.00  1.71781
  H  0.00 0.00 -1.71781

h2s:
    S     0.0000     0.0000     0.6043
    H     0.9730     0.0000    -0.2971
    H    -0.9730     0.0000    -0.2971

ph3:
  P    -0.0041     0.5472     0.0000
  H    -0.6045    -0.1814     1.0377
  H    -0.6045    -0.1814    -1.0377
  H     1.1930    -0.1844     0.0000

basis:
6-31G*
nah:
  Na 0 0  0.9571
  H  0 0 -0.9571

restart:
no
test_basis:
6-31G*
beh2:
    Be     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000     0.0000000000     1.3342153178
     H     0.0000000000     0.0000000000    -1.3342153178

method:
HFS
followed:

fzv:

lih:
      Li     0.0000000000     0.0000000000     0.2936148994
       H     0.0000000000     0.0000000000    -1.3419237162

fixed:

test_method:
HFS
label:
dft set test series
b2h6:
     H     1.0369050385     0.0000000000     1.4625096424
     H    -1.0369050385    -0.0000000000     1.4625096424
     B     0.0000000000    -0.0000000000     0.8890284659
     H    -0.0000000000     0.9696027632     0.0000000000
     H    -0.0000000000    -0.9696027632     0.0000000000
     B     0.0000000000    -0.0000000000    -0.8890284659
     H     1.0369050385     0.0000000000    -1.4625096424
     H    -1.0369050385     0.0000000000    -1.4625096424

c2h2:
     H     0.0000000000     0.0000000000     1.6496819172
     C     0.0000000000     0.0000000000     0.5927241884
     C     0.0000000000     0.0000000000    -0.5927241884
     H     0.0000000000     0.0000000000    -1.6496819172

c2h4:
     C     0.0000000000     0.0000000000     0.6584663935
     C     0.0000000000     0.0000000000    -0.6584663935
     H     0.9143341544     0.0000000000    -1.2257013122
     H    -0.9143341544     0.0000000000    -1.2257013122
     H     0.9143341544     0.0000000000     1.2257013122
     H    -0.9143341544     0.0000000000     1.2257013122

state:
1
molecule:
     H     0.0000000000     0.0000000000     1.6496819172
     C     0.0000000000     0.0000000000     0.5927241884
     C     0.0000000000     0.0000000000    -0.5927241884
     H     0.0000000000     0.0000000000    -1.6496819172

sih2:
 Si  0.00   0.0000  0.02361
  H  0.00  -1.0971 -1.01181
  H  0.00   1.0971 -1.01181

test_grid:
default ultrafine
hf:
     H     0.0000000000     0.0000000000     0.9051021455
     F     0.0000000000     0.0000000000    -0.0058532739

checkpoint:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_c2h4hfs631gsauto.in0000644001335200001440000000335110250460742023003 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: dft set test series
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000     0.658466393500 ]
     C     [     0.000000000000     0.000000000000    -0.658466393500 ]
     H     [     0.914334154400     0.000000000000    -1.225701312200 ]
     H     [    -0.914334154400     0.000000000000    -1.225701312200 ]
     H     [     0.914334154400     0.000000000000     1.225701312200 ]
     H     [    -0.914334154400     0.000000000000     1.225701312200 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_c2h4hfs631gsauto.out0000644001335200001440000002640710250460742023213 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:53:12 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Molecule: setting point group to d2h

  IntCoorGen: generated 19 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 12 coordinates
      found 3 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1     0     4     1     2
      Maximum orthogonalization residual = 2.29762
      Minimum orthogonalization residual = 0.182409
      docc = [ 3 0 1 0 0 2 1 1 ]
      nbasis = 14

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 40188 bytes
      integral cache = 31958132 bytes
      nuclear repulsion energy =   33.6897448356

                      2825 integrals
      iter     1 energy =  -76.8725503413 delta = 4.14284e-01
                      2832 integrals
      iter     2 energy =  -77.0677038686 delta = 9.86914e-02
                      2822 integrals
      iter     3 energy =  -77.0734499683 delta = 1.84029e-02
                      2878 integrals
      iter     4 energy =  -77.0736230529 delta = 3.55028e-03
                      2823 integrals
      iter     5 energy =  -77.0736248052 delta = 3.77312e-04
                      2886 integrals
      iter     6 energy =  -77.0736247364 delta = 1.18369e-05
                      2886 integrals
      iter     7 energy =  -77.0736247364 delta = 1.09273e-06

      HOMO is     1 B2u =  -0.331888
      LUMO is     1 B3g =   0.323866

      total scf energy =  -77.0736247364

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):            10     1     5     3     1    10     3     5
        Maximum orthogonalization residual = 6.23398
        Minimum orthogonalization residual = 0.00725393
        The number of electrons in the projected density = 15.9845

  docc = [ 3 0 1 0 0 2 1 1 ]
  nbasis = 38

  Molecular formula C2H4

  MPQC options:
    matrixkit     = 
    filename      = dft_c2h4hfs631gsauto
    restart_file  = dft_c2h4hfs631gsauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 178976 bytes
  integral cache = 31809168 bytes
  nuclear repulsion energy =   33.6897448356

                119947 integrals
  Total integration points = 8098
  Integrated electron density error = 0.000372664219
  iter     1 energy =  -76.7367643988 delta = 1.29567e-01
                120698 integrals
  Total integration points = 22634
  Integrated electron density error = 0.000089962957
  iter     2 energy =  -76.8271750073 delta = 2.92258e-02
                120169 integrals
  Total integration points = 22634
  Integrated electron density error = 0.000081580379
  iter     3 energy =  -76.8274546945 delta = 6.22273e-03
                119940 integrals
  Total integration points = 22634
  Integrated electron density error = 0.000086569162
  iter     4 energy =  -76.8295907428 delta = 3.96169e-03
                120751 integrals
  Total integration points = 49278
  Integrated electron density error = -0.000026144650
  iter     5 energy =  -76.8298340090 delta = 1.01933e-03
                120756 integrals
  Total integration points = 92142
  Integrated electron density error = -0.000000444134
  iter     6 energy =  -76.8298357047 delta = 8.10769e-05
                120759 integrals
  Total integration points = 92142
  Integrated electron density error = -0.000000444135
  iter     7 energy =  -76.8298357142 delta = 5.62572e-06
                120762 integrals
  Total integration points = 92142
  Integrated electron density error = -0.000000444134
  iter     8 energy =  -76.8298357142 delta = 4.56536e-07
                120279 integrals
  Total integration points = 92142
  Integrated electron density error = -0.000000444133
  iter     9 energy =  -76.8298357142 delta = 1.68319e-07

  HOMO is     1 B2u =  -0.192762
  LUMO is     1 B3g =   0.028049

  total scf energy =  -76.8298357142

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 92142
  Integrated electron density error = -0.000000444809
  Total Gradient:
       1   C  -0.0000000000  -0.0000000000  -0.0096467841
       2   C  -0.0000000000   0.0000000000   0.0096467841
       3   H  -0.0222543728   0.0000000000   0.0141354567
       4   H   0.0222543728   0.0000000000   0.0141354567
       5   H  -0.0222543728  -0.0000000000  -0.0141354567
       6   H   0.0222543728  -0.0000000000  -0.0141354567
Value of the MolecularEnergy:  -76.8298357142


  Gradient of the MolecularEnergy:
      1   -0.0002218381
      2   -0.0499569798
      3   -0.0415017365

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 3.303724e-09 (1.000000e-08) (computed)
      gradient_accuracy = 3.303724e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: C2H4
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000     0.6584663935]
           2     C [    0.0000000000     0.0000000000    -0.6584663935]
           3     H [    0.9143341544     0.0000000000    -1.2257013122]
           4     H [   -0.9143341544    -0.0000000000    -1.2257013122]
           5     H [    0.9143341544     0.0000000000     1.2257013122]
           6     H [   -0.9143341544     0.0000000000     1.2257013122]
        }
      )
      Atomic Masses:
         12.00000   12.00000    1.00783    1.00783    1.00783
          1.00783

      Bonds:
        STRE       s1     1.31693    1    2         C-C
        STRE       s2     1.07599    2    3         C-H
        STRE       s3     1.07599    2    4         C-H
        STRE       s4     1.07599    1    5         C-H
        STRE       s5     1.07599    1    6         C-H
      Bends:
        BEND       b1   121.81465    1    2    3      C-C-H
        BEND       b2   121.81465    1    2    4      C-C-H
        BEND       b3   116.37070    3    2    4      H-C-H
        BEND       b4   121.81465    2    1    5      C-C-H
        BEND       b5   121.81465    2    1    6      C-C-H
        BEND       b6   116.37070    5    1    6      H-C-H
      Torsions:
        TORS       t1     0.00000    5    1    2    3   H-C-C-H
        TORS       t2   180.00000    6    1    2    3   H-C-C-H
        TORS       t3   180.00000    5    1    2    4   H-C-C-H
        TORS       t4    -0.00000    6    1    2    4   H-C-C-H
      Out of Plane:
        OUT        o1     0.00000    5    1    2    6   H-C-C-H
        OUT        o2    -0.00000    6    1    2    5   H-C-C-H
        OUT        o3     0.00000    3    2    1    4   H-C-C-H
        OUT        o4    -0.00000    4    2    1    3   H-C-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 38
      nshell = 16
      nprim  = 38
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.458932  3.056694  3.399244  0.002994
        2    C   -0.458932  3.056694  3.399244  0.002994
        3    H    0.229466  0.770534
        4    H    0.229466  0.770534
        5    H    0.229466  0.770534
        6    H    0.229466  0.770534

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 8
      docc = [ 3 0 1 0 0 2 1 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "dft_c2h4hfs631gsauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         12.90 12.90
  NAO:                         0.03  0.03
  calc:                       12.72 12.71
    compute gradient:          5.75  5.75
      nuc rep:                 0.00  0.00
      one electron gradient:   0.04  0.04
      overlap gradient:        0.01  0.01
      two electron gradient:   5.70  5.70
        grad:                  5.70  5.70
          integrate:           5.35  5.34
          two-body:            0.21  0.22
            contribution:      0.17  0.17
              start thread:    0.17  0.17
              stop thread:     0.00  0.00
            setup:             0.04  0.05
    vector:                    6.97  6.96
      density:                 0.00  0.00
      evals:                   0.01  0.01
      extrap:                  0.03  0.02
      fock:                    6.78  6.79
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:             6.54  6.53
        local data:            0.01  0.00
        setup:                 0.03  0.03
        start thread:          0.11  0.11
        stop thread:           0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.04  0.04
  input:                       0.15  0.15
    vector:                    0.05  0.05
      density:                 0.01  0.00
      evals:                   0.01  0.00
      extrap:                  0.00  0.01
      fock:                    0.03  0.03
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.01
          start thread:        0.00  0.01
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.01  0.01
        sum:                   0.00  0.00
        symm:                  0.02  0.01

  End Time: Sun Jan  9 18:53:25 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_c2h4hfs631gsauto.qci0000644001335200001440000000755610250460742023164 0ustar  cljanssusersh2:
  H     0.0000000000     0.0000000000     0.3649837261
  H     0.0000000000     0.0000000000    -0.3649837261

frequencies:
no
test_molecule_symmetry:
auto auto auto auto auto auto auto auto auto auto                        c2v  d2h  c2v  c2v  cs   c2v  c2v

alh:
  Al  0.00  0.00  -0.001118
   H  0.00  0.00   1.651118

gradient:
yes
socc:
auto
test_molecule_docc:
-    -    -    -    -    -    -    -    -    -                        -    -    -   5,0,1,2 -  -    -

optimize:
no
docc:
-
fzc:

hcl:
    H     0.0000     0.0000     0.6331
   Cl     0.0000     0.0000    -0.6331

h2o:
  O   -0.0643722169     0.0000000000     0.0000000000
  H    0.5089952746     0.0000000000     0.7540982555
  H    0.5089952746     0.0000000000    -0.7540982555

ch4:
     C     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000    -0.8847967232    -0.6256580847
     H     0.0000000000     0.8847967232    -0.6256580847
     H    -0.8847967232     0.0000000000     0.6256580847
     H     0.8847967232     0.0000000000     0.6256580847

grid:
default
test_molecule:
h2   lih  beh2 b2h6 nh3  ch4  c2h4 c2h2 h2o  hf                        nah  mgh2 alh  sih2 ph3  h2s  hcl

nh3:
    N    -0.0034916912     0.0850981908     0.0000000000
    H    -0.4697337384    -0.2845917194     0.8068357296
    H    -0.4697337384    -0.2845917194    -0.8068357296
    H     0.9276944781    -0.2863720340    -0.0000000000

mgh2:
  Mg 0.00 0.00  0.00000
  H  0.00 0.00  1.71781
  H  0.00 0.00 -1.71781

h2s:
    S     0.0000     0.0000     0.6043
    H     0.9730     0.0000    -0.2971
    H    -0.9730     0.0000    -0.2971

ph3:
  P    -0.0041     0.5472     0.0000
  H    -0.6045    -0.1814     1.0377
  H    -0.6045    -0.1814    -1.0377
  H     1.1930    -0.1844     0.0000

basis:
6-31G*
nah:
  Na 0 0  0.9571
  H  0 0 -0.9571

restart:
no
test_basis:
6-31G*
beh2:
    Be     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000     0.0000000000     1.3342153178
     H     0.0000000000     0.0000000000    -1.3342153178

method:
HFS
followed:

fzv:

lih:
      Li     0.0000000000     0.0000000000     0.2936148994
       H     0.0000000000     0.0000000000    -1.3419237162

fixed:

test_method:
HFS
label:
dft set test series
b2h6:
     H     1.0369050385     0.0000000000     1.4625096424
     H    -1.0369050385    -0.0000000000     1.4625096424
     B     0.0000000000    -0.0000000000     0.8890284659
     H    -0.0000000000     0.9696027632     0.0000000000
     H    -0.0000000000    -0.9696027632     0.0000000000
     B     0.0000000000    -0.0000000000    -0.8890284659
     H     1.0369050385     0.0000000000    -1.4625096424
     H    -1.0369050385     0.0000000000    -1.4625096424

c2h2:
     H     0.0000000000     0.0000000000     1.6496819172
     C     0.0000000000     0.0000000000     0.5927241884
     C     0.0000000000     0.0000000000    -0.5927241884
     H     0.0000000000     0.0000000000    -1.6496819172

c2h4:
     C     0.0000000000     0.0000000000     0.6584663935
     C     0.0000000000     0.0000000000    -0.6584663935
     H     0.9143341544     0.0000000000    -1.2257013122
     H    -0.9143341544     0.0000000000    -1.2257013122
     H     0.9143341544     0.0000000000     1.2257013122
     H    -0.9143341544     0.0000000000     1.2257013122

state:
1
molecule:
     C     0.0000000000     0.0000000000     0.6584663935
     C     0.0000000000     0.0000000000    -0.6584663935
     H     0.9143341544     0.0000000000    -1.2257013122
     H    -0.9143341544     0.0000000000    -1.2257013122
     H     0.9143341544     0.0000000000     1.2257013122
     H    -0.9143341544     0.0000000000     1.2257013122

sih2:
 Si  0.00   0.0000  0.02361
  H  0.00  -1.0971 -1.01181
  H  0.00   1.0971 -1.01181

test_grid:
default ultrafine
hf:
     H     0.0000000000     0.0000000000     0.9051021455
     F     0.0000000000     0.0000000000    -0.0058532739

checkpoint:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_c2h4hfsultrafine631gsauto.in0000644001335200001440000000344510250460742024721 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: dft set test series
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000     0.658466393500 ]
     C     [     0.000000000000     0.000000000000    -0.658466393500 ]
     H     [     0.914334154400     0.000000000000    -1.225701312200 ]
     H     [    -0.914334154400     0.000000000000    -1.225701312200 ]
     H     [     0.914334154400     0.000000000000     1.225701312200 ]
     H     [    -0.914334154400     0.000000000000     1.225701312200 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFS"
    integrator: (grid = ultrafine)
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_c2h4hfsultrafine631gsauto.out0000644001335200001440000002645310250460742025126 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n74
  Start Time: Sun Jan  9 18:51:12 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Molecule: setting point group to d2h

  IntCoorGen: generated 19 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 12 coordinates
      found 3 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1     0     4     1     2
      Maximum orthogonalization residual = 2.29762
      Minimum orthogonalization residual = 0.182409
      docc = [ 3 0 1 0 0 2 1 1 ]
      nbasis = 14

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 40188 bytes
      integral cache = 31958132 bytes
      nuclear repulsion energy =   33.6897448356

                      2825 integrals
      iter     1 energy =  -76.8725503413 delta = 4.14284e-01
                      2832 integrals
      iter     2 energy =  -77.0677038686 delta = 9.86914e-02
                      2822 integrals
      iter     3 energy =  -77.0734499683 delta = 1.84029e-02
                      2878 integrals
      iter     4 energy =  -77.0736230529 delta = 3.55028e-03
                      2823 integrals
      iter     5 energy =  -77.0736248052 delta = 3.77312e-04
                      2886 integrals
      iter     6 energy =  -77.0736247364 delta = 1.18369e-05
                      2886 integrals
      iter     7 energy =  -77.0736247364 delta = 1.09273e-06

      HOMO is     1 B2u =  -0.331888
      LUMO is     1 B3g =   0.323866

      total scf energy =  -77.0736247364

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):            10     1     5     3     1    10     3     5
        Maximum orthogonalization residual = 6.23398
        Minimum orthogonalization residual = 0.00725393
        The number of electrons in the projected density = 15.9845

  docc = [ 3 0 1 0 0 2 1 1 ]
  nbasis = 38

  Molecular formula C2H4

  MPQC options:
    matrixkit     = 
    filename      = dft_c2h4hfsultrafine631gsauto
    restart_file  = dft_c2h4hfsultrafine631gsauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 178976 bytes
  integral cache = 31809168 bytes
  nuclear repulsion energy =   33.6897448356

                119947 integrals
  Total integration points = 8098
  Integrated electron density error = 0.000372664219
  iter     1 energy =  -76.7367643988 delta = 1.29567e-01
                120698 integrals
  Total integration points = 22634
  Integrated electron density error = 0.000089962957
  iter     2 energy =  -76.8271750073 delta = 2.92258e-02
                120169 integrals
  Total integration points = 22634
  Integrated electron density error = 0.000081580379
  iter     3 energy =  -76.8274546945 delta = 6.22273e-03
                119940 integrals
  Total integration points = 22634
  Integrated electron density error = 0.000086569162
  iter     4 energy =  -76.8295907428 delta = 3.96169e-03
                120751 integrals
  Total integration points = 49278
  Integrated electron density error = -0.000026144650
  iter     5 energy =  -76.8298340090 delta = 1.01933e-03
                120756 integrals
  Total integration points = 239490
  Integrated electron density error = 0.000000045176
  iter     6 energy =  -76.8298357885 delta = 8.10769e-05
                120759 integrals
  Total integration points = 611154
  Integrated electron density error = -0.000000000981
  iter     7 energy =  -76.8298357935 delta = 5.63268e-06
                120762 integrals
  Total integration points = 611154
  Integrated electron density error = -0.000000000980
  iter     8 energy =  -76.8298357936 delta = 4.53176e-07
                120279 integrals
  Total integration points = 611154
  Integrated electron density error = -0.000000000980
  iter     9 energy =  -76.8298357936 delta = 1.68275e-07

  HOMO is     1 B2u =  -0.192762
  LUMO is     1 B3g =   0.028049

  total scf energy =  -76.8298357936

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 611154
  Integrated electron density error = -0.000000001375
  Total Gradient:
       1   C  -0.0000000000   0.0000000000  -0.0096468697
       2   C   0.0000000000  -0.0000000000   0.0096468697
       3   H  -0.0222544495   0.0000000000   0.0141353771
       4   H   0.0222544495   0.0000000000   0.0141353771
       5   H  -0.0222544495  -0.0000000000  -0.0141353771
       6   H   0.0222544495  -0.0000000000  -0.0141353771
Value of the MolecularEnergy:  -76.8298357936


  Gradient of the MolecularEnergy:
      1   -0.0002219164
      2   -0.0499571376
      3   -0.0415015342

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 3.444403e-09 (1.000000e-08) (computed)
      gradient_accuracy = 3.444403e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: C2H4
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000     0.6584663935]
           2     C [    0.0000000000     0.0000000000    -0.6584663935]
           3     H [    0.9143341544     0.0000000000    -1.2257013122]
           4     H [   -0.9143341544    -0.0000000000    -1.2257013122]
           5     H [    0.9143341544     0.0000000000     1.2257013122]
           6     H [   -0.9143341544     0.0000000000     1.2257013122]
        }
      )
      Atomic Masses:
         12.00000   12.00000    1.00783    1.00783    1.00783
          1.00783

      Bonds:
        STRE       s1     1.31693    1    2         C-C
        STRE       s2     1.07599    2    3         C-H
        STRE       s3     1.07599    2    4         C-H
        STRE       s4     1.07599    1    5         C-H
        STRE       s5     1.07599    1    6         C-H
      Bends:
        BEND       b1   121.81465    1    2    3      C-C-H
        BEND       b2   121.81465    1    2    4      C-C-H
        BEND       b3   116.37070    3    2    4      H-C-H
        BEND       b4   121.81465    2    1    5      C-C-H
        BEND       b5   121.81465    2    1    6      C-C-H
        BEND       b6   116.37070    5    1    6      H-C-H
      Torsions:
        TORS       t1     0.00000    5    1    2    3   H-C-C-H
        TORS       t2   180.00000    6    1    2    3   H-C-C-H
        TORS       t3   180.00000    5    1    2    4   H-C-C-H
        TORS       t4    -0.00000    6    1    2    4   H-C-C-H
      Out of Plane:
        OUT        o1     0.00000    5    1    2    6   H-C-C-H
        OUT        o2    -0.00000    6    1    2    5   H-C-C-H
        OUT        o3     0.00000    3    2    1    4   H-C-C-H
        OUT        o4    -0.00000    4    2    1    3   H-C-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 38
      nshell = 16
      nprim  = 38
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.458932  3.056694  3.399244  0.002994
        2    C   -0.458932  3.056694  3.399244  0.002994
        3    H    0.229466  0.770534
        4    H    0.229466  0.770534
        5    H    0.229466  0.770534
        6    H    0.229466  0.770534

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 8
      docc = [ 3 0 1 0 0 2 1 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned ultrafine grid employed
  The following keywords in "dft_c2h4hfsultrafine631gsauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         66.42 66.42
  NAO:                         0.03  0.03
  calc:                       66.24 66.24
    compute gradient:         36.23 36.23
      nuc rep:                 0.00  0.00
      one electron gradient:   0.04  0.04
      overlap gradient:        0.01  0.01
      two electron gradient:  36.18 36.18
        grad:                 36.18 36.18
          integrate:          35.82 35.83
          two-body:            0.22  0.22
            contribution:      0.18  0.17
              start thread:    0.18  0.17
              stop thread:     0.00  0.00
            setup:             0.04  0.05
    vector:                   30.01 30.01
      density:                 0.00  0.00
      evals:                   0.00  0.01
      extrap:                  0.01  0.02
      fock:                   29.85 29.83
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:            29.57 29.58
        local data:            0.00  0.00
        setup:                 0.05  0.03
        start thread:          0.11  0.11
        stop thread:           0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.05  0.04
  input:                       0.15  0.15
    vector:                    0.05  0.05
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.01  0.01
      fock:                    0.04  0.03
        accum:                 0.00  0.00
        ao_gmat:               0.01  0.01
          start thread:        0.01  0.01
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.02  0.01
        sum:                   0.00  0.00
        symm:                  0.01  0.01

  End Time: Sun Jan  9 18:52:19 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_c2h4hfsultrafine631gsauto.qci0000644001335200001440000000756010250460742025071 0ustar  cljanssusersh2:
  H     0.0000000000     0.0000000000     0.3649837261
  H     0.0000000000     0.0000000000    -0.3649837261

frequencies:
no
test_molecule_symmetry:
auto auto auto auto auto auto auto auto auto auto                        c2v  d2h  c2v  c2v  cs   c2v  c2v

alh:
  Al  0.00  0.00  -0.001118
   H  0.00  0.00   1.651118

gradient:
yes
socc:
auto
test_molecule_docc:
-    -    -    -    -    -    -    -    -    -                        -    -    -   5,0,1,2 -  -    -

optimize:
no
docc:
-
fzc:

hcl:
    H     0.0000     0.0000     0.6331
   Cl     0.0000     0.0000    -0.6331

h2o:
  O   -0.0643722169     0.0000000000     0.0000000000
  H    0.5089952746     0.0000000000     0.7540982555
  H    0.5089952746     0.0000000000    -0.7540982555

ch4:
     C     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000    -0.8847967232    -0.6256580847
     H     0.0000000000     0.8847967232    -0.6256580847
     H    -0.8847967232     0.0000000000     0.6256580847
     H     0.8847967232     0.0000000000     0.6256580847

grid:
ultrafine
test_molecule:
h2   lih  beh2 b2h6 nh3  ch4  c2h4 c2h2 h2o  hf                        nah  mgh2 alh  sih2 ph3  h2s  hcl

nh3:
    N    -0.0034916912     0.0850981908     0.0000000000
    H    -0.4697337384    -0.2845917194     0.8068357296
    H    -0.4697337384    -0.2845917194    -0.8068357296
    H     0.9276944781    -0.2863720340    -0.0000000000

mgh2:
  Mg 0.00 0.00  0.00000
  H  0.00 0.00  1.71781
  H  0.00 0.00 -1.71781

h2s:
    S     0.0000     0.0000     0.6043
    H     0.9730     0.0000    -0.2971
    H    -0.9730     0.0000    -0.2971

ph3:
  P    -0.0041     0.5472     0.0000
  H    -0.6045    -0.1814     1.0377
  H    -0.6045    -0.1814    -1.0377
  H     1.1930    -0.1844     0.0000

basis:
6-31G*
nah:
  Na 0 0  0.9571
  H  0 0 -0.9571

restart:
no
test_basis:
6-31G*
beh2:
    Be     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000     0.0000000000     1.3342153178
     H     0.0000000000     0.0000000000    -1.3342153178

method:
HFS
followed:

fzv:

lih:
      Li     0.0000000000     0.0000000000     0.2936148994
       H     0.0000000000     0.0000000000    -1.3419237162

fixed:

test_method:
HFS
label:
dft set test series
b2h6:
     H     1.0369050385     0.0000000000     1.4625096424
     H    -1.0369050385    -0.0000000000     1.4625096424
     B     0.0000000000    -0.0000000000     0.8890284659
     H    -0.0000000000     0.9696027632     0.0000000000
     H    -0.0000000000    -0.9696027632     0.0000000000
     B     0.0000000000    -0.0000000000    -0.8890284659
     H     1.0369050385     0.0000000000    -1.4625096424
     H    -1.0369050385     0.0000000000    -1.4625096424

c2h2:
     H     0.0000000000     0.0000000000     1.6496819172
     C     0.0000000000     0.0000000000     0.5927241884
     C     0.0000000000     0.0000000000    -0.5927241884
     H     0.0000000000     0.0000000000    -1.6496819172

c2h4:
     C     0.0000000000     0.0000000000     0.6584663935
     C     0.0000000000     0.0000000000    -0.6584663935
     H     0.9143341544     0.0000000000    -1.2257013122
     H    -0.9143341544     0.0000000000    -1.2257013122
     H     0.9143341544     0.0000000000     1.2257013122
     H    -0.9143341544     0.0000000000     1.2257013122

state:
1
molecule:
     C     0.0000000000     0.0000000000     0.6584663935
     C     0.0000000000     0.0000000000    -0.6584663935
     H     0.9143341544     0.0000000000    -1.2257013122
     H    -0.9143341544     0.0000000000    -1.2257013122
     H     0.9143341544     0.0000000000     1.2257013122
     H    -0.9143341544     0.0000000000     1.2257013122

sih2:
 Si  0.00   0.0000  0.02361
  H  0.00  -1.0971 -1.01181
  H  0.00   1.0971 -1.01181

test_grid:
default ultrafine
hf:
     H     0.0000000000     0.0000000000     0.9051021455
     F     0.0000000000     0.0000000000    -0.0058532739

checkpoint:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_ch4hfs631gsauto.in0000644001335200001440000000324110250460742022717 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: dft set test series
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000    -0.884796723200    -0.625658084700 ]
     H     [     0.000000000000     0.884796723200    -0.625658084700 ]
     H     [    -0.884796723200     0.000000000000     0.625658084700 ]
     H     [     0.884796723200     0.000000000000     0.625658084700 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_ch4hfs631gsauto.out0000644001335200001440000002375010250460742023127 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n95
  Start Time: Sun Jan  9 18:50:56 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Molecule: setting point group to c2v

  IntCoorGen: generated 10 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 9 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             5     0     2     2
      Maximum orthogonalization residual = 2.32794
      Minimum orthogonalization residual = 0.217163
      docc = [ 3 0 1 1 ]
      nbasis = 9

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31973235 bytes
      nuclear repulsion energy =   13.5140274423

                       873 integrals
      iter     1 energy =  -39.4986632687 delta = 4.71689e-01
                       873 integrals
      iter     2 energy =  -39.7173402687 delta = 1.71526e-01
                       873 integrals
      iter     3 energy =  -39.7263608927 delta = 3.16112e-02
                       873 integrals
      iter     4 energy =  -39.7268589545 delta = 8.43595e-03
                       873 integrals
      iter     5 energy =  -39.7268622632 delta = 7.52610e-04
                       873 integrals
      iter     6 energy =  -39.7268622636 delta = 9.19855e-06

      HOMO is     1  B1 =  -0.520237
      LUMO is     2  B1 =   0.718642

      total scf energy =  -39.7268622636

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            12     1     5     5
        Maximum orthogonalization residual = 5.64105
        Minimum orthogonalization residual = 0.0174083
        The number of electrons in the projected density = 9.9921

  docc = [ 3 0 1 1 ]
  nbasis = 23

  Molecular formula CH4

  MPQC options:
    matrixkit     = 
    filename      = dft_ch4hfs631gsauto
    restart_file  = dft_ch4hfs631gsauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 138846 bytes
  integral cache = 31856738 bytes
  nuclear repulsion energy =   13.5140274423

                 28253 integrals
  Total integration points = 6735
  Integrated electron density error = -0.000853962378
  iter     1 energy =  -39.4575799221 delta = 1.51543e-01
                 28253 integrals
  Total integration points = 18747
  Integrated electron density error = 0.000072398747
  iter     2 energy =  -39.5037944090 delta = 2.38373e-02
                 28253 integrals
  Total integration points = 18747
  Integrated electron density error = 0.000069906251
  iter     3 energy =  -39.5043131443 delta = 2.59062e-03
                 28253 integrals
  Total integration points = 40801
  Integrated electron density error = 0.000000382258
  iter     4 energy =  -39.5042943578 delta = 1.20740e-03
                 28253 integrals
  Total integration points = 40801
  Integrated electron density error = 0.000000395218
  iter     5 energy =  -39.5043492762 delta = 6.01815e-04
                 28253 integrals
  Total integration points = 76433
  Integrated electron density error = 0.000000570488
  iter     6 energy =  -39.5043516915 delta = 2.67383e-05
                 28253 integrals
  Total integration points = 76433
  Integrated electron density error = 0.000000570476
  iter     7 energy =  -39.5043516916 delta = 8.09700e-07
                 28253 integrals
  Total integration points = 76433
  Integrated electron density error = 0.000000570476
  iter     8 energy =  -39.5043516916 delta = 7.88754e-08

  HOMO is     1  B1 =  -0.291771
  LUMO is     4  A1 =   0.132924

  total scf energy =  -39.5043516916

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 76433
  Integrated electron density error = 0.000000570459
  Total Gradient:
       1   C  -0.0000000000  -0.0000000000  -0.0000000001
       2   H   0.0000000000   0.0185353341   0.0131047323
       3   H   0.0000000000  -0.0185353341   0.0131047323
       4   H   0.0185353341   0.0000000000  -0.0131047323
       5   H  -0.0185353341   0.0000000000  -0.0131047323
Value of the MolecularEnergy:  -39.5043516916


  Gradient of the MolecularEnergy:
      1   -0.0454001153

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.420956e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.420956e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH4
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000     0.0000000000]
           2     H [    0.0000000000    -0.8847967232    -0.6256580847]
           3     H [    0.0000000000     0.8847967232    -0.6256580847]
           4     H [   -0.8847967232     0.0000000000     0.6256580847]
           5     H [    0.8847967232     0.0000000000     0.6256580847]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783    1.00783    1.00783

      Bonds:
        STRE       s1     1.08366    1    2         C-H
        STRE       s2     1.08366    1    3         C-H
        STRE       s3     1.08366    1    4         C-H
        STRE       s4     1.08366    1    5         C-H
      Bends:
        BEND       b1   109.47016    2    1    3      H-C-H
        BEND       b2   109.47175    2    1    4      H-C-H
        BEND       b3   109.47175    3    1    4      H-C-H
        BEND       b4   109.47175    2    1    5      H-C-H
        BEND       b5   109.47175    3    1    5      H-C-H
        BEND       b6   109.47016    4    1    5      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 23
      nshell = 12
      nprim  = 27
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -1.012155  3.168916  3.840233  0.003005
        2    H    0.253039  0.746961
        3    H    0.253039  0.746961
        4    H    0.253039  0.746961
        5    H    0.253039  0.746961

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "dft_ch4hfs631gsauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         5.97 5.98
  NAO:                        0.01 0.02
  calc:                       5.86 5.86
    compute gradient:         2.59 2.58
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  2.57 2.56
        grad:                 2.57 2.56
          integrate:          2.40 2.40
          two-body:           0.06 0.05
            contribution:     0.04 0.04
              start thread:   0.04 0.04
              stop thread:    0.00 0.00
            setup:            0.02 0.02
    vector:                   3.27 3.28
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.01
      fock:                   3.14 3.15
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            3.06 3.06
        local data:           0.00 0.00
        setup:                0.00 0.01
        start thread:         0.05 0.03
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.10 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:51:02 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_ch4hfs631gsauto.qci0000644001335200001440000000746410250460742023100 0ustar  cljanssusersh2:
  H     0.0000000000     0.0000000000     0.3649837261
  H     0.0000000000     0.0000000000    -0.3649837261

frequencies:
no
test_molecule_symmetry:
auto auto auto auto auto auto auto auto auto auto                        c2v  d2h  c2v  c2v  cs   c2v  c2v

alh:
  Al  0.00  0.00  -0.001118
   H  0.00  0.00   1.651118

gradient:
yes
socc:
auto
test_molecule_docc:
-    -    -    -    -    -    -    -    -    -                        -    -    -   5,0,1,2 -  -    -

optimize:
no
docc:
-
fzc:

hcl:
    H     0.0000     0.0000     0.6331
   Cl     0.0000     0.0000    -0.6331

h2o:
  O   -0.0643722169     0.0000000000     0.0000000000
  H    0.5089952746     0.0000000000     0.7540982555
  H    0.5089952746     0.0000000000    -0.7540982555

ch4:
     C     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000    -0.8847967232    -0.6256580847
     H     0.0000000000     0.8847967232    -0.6256580847
     H    -0.8847967232     0.0000000000     0.6256580847
     H     0.8847967232     0.0000000000     0.6256580847

grid:
default
test_molecule:
h2   lih  beh2 b2h6 nh3  ch4  c2h4 c2h2 h2o  hf                        nah  mgh2 alh  sih2 ph3  h2s  hcl

nh3:
    N    -0.0034916912     0.0850981908     0.0000000000
    H    -0.4697337384    -0.2845917194     0.8068357296
    H    -0.4697337384    -0.2845917194    -0.8068357296
    H     0.9276944781    -0.2863720340    -0.0000000000

mgh2:
  Mg 0.00 0.00  0.00000
  H  0.00 0.00  1.71781
  H  0.00 0.00 -1.71781

h2s:
    S     0.0000     0.0000     0.6043
    H     0.9730     0.0000    -0.2971
    H    -0.9730     0.0000    -0.2971

ph3:
  P    -0.0041     0.5472     0.0000
  H    -0.6045    -0.1814     1.0377
  H    -0.6045    -0.1814    -1.0377
  H     1.1930    -0.1844     0.0000

basis:
6-31G*
nah:
  Na 0 0  0.9571
  H  0 0 -0.9571

restart:
no
test_basis:
6-31G*
beh2:
    Be     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000     0.0000000000     1.3342153178
     H     0.0000000000     0.0000000000    -1.3342153178

method:
HFS
followed:

fzv:

lih:
      Li     0.0000000000     0.0000000000     0.2936148994
       H     0.0000000000     0.0000000000    -1.3419237162

fixed:

test_method:
HFS
label:
dft set test series
b2h6:
     H     1.0369050385     0.0000000000     1.4625096424
     H    -1.0369050385    -0.0000000000     1.4625096424
     B     0.0000000000    -0.0000000000     0.8890284659
     H    -0.0000000000     0.9696027632     0.0000000000
     H    -0.0000000000    -0.9696027632     0.0000000000
     B     0.0000000000    -0.0000000000    -0.8890284659
     H     1.0369050385     0.0000000000    -1.4625096424
     H    -1.0369050385     0.0000000000    -1.4625096424

c2h2:
     H     0.0000000000     0.0000000000     1.6496819172
     C     0.0000000000     0.0000000000     0.5927241884
     C     0.0000000000     0.0000000000    -0.5927241884
     H     0.0000000000     0.0000000000    -1.6496819172

c2h4:
     C     0.0000000000     0.0000000000     0.6584663935
     C     0.0000000000     0.0000000000    -0.6584663935
     H     0.9143341544     0.0000000000    -1.2257013122
     H    -0.9143341544     0.0000000000    -1.2257013122
     H     0.9143341544     0.0000000000     1.2257013122
     H    -0.9143341544     0.0000000000     1.2257013122

state:
1
molecule:
     C     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000    -0.8847967232    -0.6256580847
     H     0.0000000000     0.8847967232    -0.6256580847
     H    -0.8847967232     0.0000000000     0.6256580847
     H     0.8847967232     0.0000000000     0.6256580847

sih2:
 Si  0.00   0.0000  0.02361
  H  0.00  -1.0971 -1.01181
  H  0.00   1.0971 -1.01181

test_grid:
default ultrafine
hf:
     H     0.0000000000     0.0000000000     0.9051021455
     F     0.0000000000     0.0000000000    -0.0058532739

checkpoint:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_ch4hfsultrafine631gsauto.in0000644001335200001440000000333510250460742024635 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: dft set test series
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000    -0.884796723200    -0.625658084700 ]
     H     [     0.000000000000     0.884796723200    -0.625658084700 ]
     H     [    -0.884796723200     0.000000000000     0.625658084700 ]
     H     [     0.884796723200     0.000000000000     0.625658084700 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFS"
    integrator: (grid = ultrafine)
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_ch4hfsultrafine631gsauto.out0000644001335200001440000002414710250460742025042 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n100
  Start Time: Sun Jan  9 18:51:24 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Molecule: setting point group to c2v

  IntCoorGen: generated 10 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 9 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             5     0     2     2
      Maximum orthogonalization residual = 2.32794
      Minimum orthogonalization residual = 0.217163
      docc = [ 3 0 1 1 ]
      nbasis = 9

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31973235 bytes
      nuclear repulsion energy =   13.5140274423

                       873 integrals
      iter     1 energy =  -39.4986632687 delta = 4.71689e-01
                       873 integrals
      iter     2 energy =  -39.7173402687 delta = 1.71526e-01
                       873 integrals
      iter     3 energy =  -39.7263608927 delta = 3.16112e-02
                       873 integrals
      iter     4 energy =  -39.7268589545 delta = 8.43595e-03
                       873 integrals
      iter     5 energy =  -39.7268622632 delta = 7.52610e-04
                       873 integrals
      iter     6 energy =  -39.7268622636 delta = 9.19855e-06

      HOMO is     1  B1 =  -0.520237
      LUMO is     2  B1 =   0.718642

      total scf energy =  -39.7268622636

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            12     1     5     5
        Maximum orthogonalization residual = 5.64105
        Minimum orthogonalization residual = 0.0174083
        The number of electrons in the projected density = 9.9921

  docc = [ 3 0 1 1 ]
  nbasis = 23

  Molecular formula CH4

  MPQC options:
    matrixkit     = 
    filename      = dft_ch4hfsultrafine631gsauto
    restart_file  = dft_ch4hfsultrafine631gsauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 138846 bytes
  integral cache = 31856738 bytes
  nuclear repulsion energy =   13.5140274423

                 28253 integrals
  Total integration points = 6735
  Integrated electron density error = -0.000853962378
  iter     1 energy =  -39.4575799221 delta = 1.51543e-01
                 28253 integrals
  Total integration points = 18747
  Integrated electron density error = 0.000072398747
  iter     2 energy =  -39.5037944090 delta = 2.38373e-02
                 28253 integrals
  Total integration points = 18747
  Integrated electron density error = 0.000069906251
  iter     3 energy =  -39.5043131443 delta = 2.59062e-03
                 28253 integrals
  Total integration points = 40801
  Integrated electron density error = 0.000000382258
  iter     4 energy =  -39.5042943578 delta = 1.20740e-03
                 28253 integrals
  Total integration points = 40801
  Integrated electron density error = 0.000000395218
  iter     5 energy =  -39.5043492762 delta = 6.01815e-04
                 28253 integrals
  Total integration points = 198911
  Integrated electron density error = 0.000000016459
  iter     6 energy =  -39.5043515502 delta = 2.67383e-05
                 28253 integrals
  Total integration points = 508095
  Integrated electron density error = 0.000000000547
  iter     7 energy =  -39.5043515461 delta = 8.62424e-07
                 28253 integrals
  Total integration points = 508095
  Integrated electron density error = 0.000000000548
  iter     8 energy =  -39.5043515461 delta = 1.00646e-07

  HOMO is     1  B1 =  -0.291771
  LUMO is     4  A1 =   0.132924

  total scf energy =  -39.5043515461

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 508095
  Integrated electron density error = 0.000000001022
  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.0000000001
       2   H  -0.0000000000   0.0185353656   0.0131045983
       3   H  -0.0000000000  -0.0185353656   0.0131045983
       4   H   0.0185353656  -0.0000000000  -0.0131045983
       5   H  -0.0185353656   0.0000000000  -0.0131045983
Value of the MolecularEnergy:  -39.5043515461


  Gradient of the MolecularEnergy:
      1   -0.0454000120

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.449659e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.449659e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH4
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000     0.0000000000]
           2     H [    0.0000000000    -0.8847967232    -0.6256580847]
           3     H [    0.0000000000     0.8847967232    -0.6256580847]
           4     H [   -0.8847967232     0.0000000000     0.6256580847]
           5     H [    0.8847967232     0.0000000000     0.6256580847]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783    1.00783    1.00783

      Bonds:
        STRE       s1     1.08366    1    2         C-H
        STRE       s2     1.08366    1    3         C-H
        STRE       s3     1.08366    1    4         C-H
        STRE       s4     1.08366    1    5         C-H
      Bends:
        BEND       b1   109.47016    2    1    3      H-C-H
        BEND       b2   109.47175    2    1    4      H-C-H
        BEND       b3   109.47175    3    1    4      H-C-H
        BEND       b4   109.47175    2    1    5      H-C-H
        BEND       b5   109.47175    3    1    5      H-C-H
        BEND       b6   109.47016    4    1    5      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 23
      nshell = 12
      nprim  = 27
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -1.012154  3.168916  3.840233  0.003005
        2    H    0.253039  0.746961
        3    H    0.253039  0.746961
        4    H    0.253039  0.746961
        5    H    0.253039  0.746961

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned ultrafine grid employed
  The following keywords in "dft_ch4hfsultrafine631gsauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         28.45 28.44
  NAO:                         0.01  0.02
  calc:                       28.32 28.32
    compute gradient:         16.36 16.36
      nuc rep:                 0.00  0.00
      one electron gradient:   0.01  0.01
      overlap gradient:        0.01  0.00
      two electron gradient:  16.34 16.34
        grad:                 16.34 16.34
          integrate:          16.17 16.18
          two-body:            0.05  0.05
            contribution:      0.04  0.04
              start thread:    0.04  0.04
              stop thread:     0.00  0.00
            setup:             0.01  0.02
    vector:                   11.96 11.96
      density:                 0.00  0.00
      evals:                   0.01  0.00
      extrap:                  0.01  0.01
      fock:                   11.83 11.83
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:            11.75 11.75
        local data:            0.00  0.00
        setup:                 0.00  0.01
        start thread:          0.04  0.03
        stop thread:           0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.00  0.01
  input:                       0.11  0.10
    vector:                    0.02  0.02
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.01  0.00
      fock:                    0.01  0.01
        accum:                 0.00  0.00
        ao_gmat:               0.01  0.00
          start thread:        0.01  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.00  0.00

  End Time: Sun Jan  9 18:51:52 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_ch4hfsultrafine631gsauto.qci0000644001335200001440000000746610250460742025014 0ustar  cljanssusersh2:
  H     0.0000000000     0.0000000000     0.3649837261
  H     0.0000000000     0.0000000000    -0.3649837261

frequencies:
no
test_molecule_symmetry:
auto auto auto auto auto auto auto auto auto auto                        c2v  d2h  c2v  c2v  cs   c2v  c2v

alh:
  Al  0.00  0.00  -0.001118
   H  0.00  0.00   1.651118

gradient:
yes
socc:
auto
test_molecule_docc:
-    -    -    -    -    -    -    -    -    -                        -    -    -   5,0,1,2 -  -    -

optimize:
no
docc:
-
fzc:

hcl:
    H     0.0000     0.0000     0.6331
   Cl     0.0000     0.0000    -0.6331

h2o:
  O   -0.0643722169     0.0000000000     0.0000000000
  H    0.5089952746     0.0000000000     0.7540982555
  H    0.5089952746     0.0000000000    -0.7540982555

ch4:
     C     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000    -0.8847967232    -0.6256580847
     H     0.0000000000     0.8847967232    -0.6256580847
     H    -0.8847967232     0.0000000000     0.6256580847
     H     0.8847967232     0.0000000000     0.6256580847

grid:
ultrafine
test_molecule:
h2   lih  beh2 b2h6 nh3  ch4  c2h4 c2h2 h2o  hf                        nah  mgh2 alh  sih2 ph3  h2s  hcl

nh3:
    N    -0.0034916912     0.0850981908     0.0000000000
    H    -0.4697337384    -0.2845917194     0.8068357296
    H    -0.4697337384    -0.2845917194    -0.8068357296
    H     0.9276944781    -0.2863720340    -0.0000000000

mgh2:
  Mg 0.00 0.00  0.00000
  H  0.00 0.00  1.71781
  H  0.00 0.00 -1.71781

h2s:
    S     0.0000     0.0000     0.6043
    H     0.9730     0.0000    -0.2971
    H    -0.9730     0.0000    -0.2971

ph3:
  P    -0.0041     0.5472     0.0000
  H    -0.6045    -0.1814     1.0377
  H    -0.6045    -0.1814    -1.0377
  H     1.1930    -0.1844     0.0000

basis:
6-31G*
nah:
  Na 0 0  0.9571
  H  0 0 -0.9571

restart:
no
test_basis:
6-31G*
beh2:
    Be     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000     0.0000000000     1.3342153178
     H     0.0000000000     0.0000000000    -1.3342153178

method:
HFS
followed:

fzv:

lih:
      Li     0.0000000000     0.0000000000     0.2936148994
       H     0.0000000000     0.0000000000    -1.3419237162

fixed:

test_method:
HFS
label:
dft set test series
b2h6:
     H     1.0369050385     0.0000000000     1.4625096424
     H    -1.0369050385    -0.0000000000     1.4625096424
     B     0.0000000000    -0.0000000000     0.8890284659
     H    -0.0000000000     0.9696027632     0.0000000000
     H    -0.0000000000    -0.9696027632     0.0000000000
     B     0.0000000000    -0.0000000000    -0.8890284659
     H     1.0369050385     0.0000000000    -1.4625096424
     H    -1.0369050385     0.0000000000    -1.4625096424

c2h2:
     H     0.0000000000     0.0000000000     1.6496819172
     C     0.0000000000     0.0000000000     0.5927241884
     C     0.0000000000     0.0000000000    -0.5927241884
     H     0.0000000000     0.0000000000    -1.6496819172

c2h4:
     C     0.0000000000     0.0000000000     0.6584663935
     C     0.0000000000     0.0000000000    -0.6584663935
     H     0.9143341544     0.0000000000    -1.2257013122
     H    -0.9143341544     0.0000000000    -1.2257013122
     H     0.9143341544     0.0000000000     1.2257013122
     H    -0.9143341544     0.0000000000     1.2257013122

state:
1
molecule:
     C     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000    -0.8847967232    -0.6256580847
     H     0.0000000000     0.8847967232    -0.6256580847
     H    -0.8847967232     0.0000000000     0.6256580847
     H     0.8847967232     0.0000000000     0.6256580847

sih2:
 Si  0.00   0.0000  0.02361
  H  0.00  -1.0971 -1.01181
  H  0.00   1.0971 -1.01181

test_grid:
default ultrafine
hf:
     H     0.0000000000     0.0000000000     0.9051021455
     F     0.0000000000     0.0000000000    -0.0058532739

checkpoint:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_h2hfs631gsauto.in0000644001335200001440000000271110250460742022553 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: dft set test series
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.364983726100 ]
     H     [     0.000000000000     0.000000000000    -0.364983726100 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_h2hfs631gsauto.out0000644001335200001440000002051710250460742022760 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n66
  Start Time: Sun Jan  9 18:52:22 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Molecule: setting point group to d2h
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1.66644
      Minimum orthogonalization residual = 0.333559
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 2

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 2107 bytes
      integral cache = 31997845 bytes
      nuclear repulsion energy =    0.7249326630

                         4 integrals
      iter     1 energy =   -1.1171952289 delta = 6.92914e-01
                         4 integrals
      iter     2 energy =   -1.1171952289 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.582729
      LUMO is     1 B1u =   0.681615

      total scf energy =   -1.1171952289

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             2     0     0     0     0     2     0     0
        Maximum orthogonalization residual = 2.84834
        Minimum orthogonalization residual = 0.0941708
        The number of electrons in the projected density = 1.9994

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 4

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = dft_h2hfs631gsauto
    restart_file  = dft_h2hfs631gsauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3698 bytes
  integral cache = 31996142 bytes
  nuclear repulsion energy =    0.7249326630

                    31 integrals
  Total integration points = 2686
  Integrated electron density error = -0.000001104461
  iter     1 energy =   -1.0320636734 delta = 2.08256e-01
                    31 integrals
  Total integration points = 7430
  Integrated electron density error = 0.000004156597
  iter     2 energy =   -1.0375253757 delta = 5.05111e-02
                    31 integrals
  Total integration points = 7430
  Integrated electron density error = 0.000004380720
  iter     3 energy =   -1.0379780892 delta = 1.08911e-02
                    31 integrals
  Total integration points = 30362
  Integrated electron density error = 0.000000000358
  iter     4 energy =   -1.0379747303 delta = 9.85920e-05
                    31 integrals
  Total integration points = 30362
  Integrated electron density error = 0.000000000409
  iter     5 energy =   -1.0379747303 delta = 2.79371e-06
                    31 integrals
  Total integration points = 30362
  Integrated electron density error = 0.000000000412
  iter     6 energy =   -1.0379747303 delta = 7.52503e-08

  HOMO is     1  Ag =  -0.330015
  LUMO is     1 B1u =   0.118613

  total scf energy =   -1.0379747303

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 30362
  Integrated electron density error = -0.000000000813
  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0355782233
       2   H  -0.0000000000  -0.0000000000   0.0355782233
Value of the MolecularEnergy:   -1.0379747303


  Gradient of the MolecularEnergy:
      1   -0.0355782233

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.642650e-11 (1.000000e-08) (computed)
      gradient_accuracy = 5.642650e-09 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000     0.3649837261]
           2     H [    0.0000000000     0.0000000000    -0.3649837261]
        }
      )
      Atomic Masses:
          1.00783    1.00783

      Bonds:
        STRE       s1     0.72997    1    2         H-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 4
      nshell = 4
      nprim  = 8
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S) 
        1    H    0.000000  1.000000
        2    H    0.000000  1.000000

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 1
      docc = [ 1 0 0 0 0 0 0 0 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "dft_h2hfs631gsauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.54 0.53
  NAO:                        0.01 0.00
  calc:                       0.46 0.46
    compute gradient:         0.15 0.15
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.15 0.15
        grad:                 0.15 0.15
          integrate:          0.11 0.11
          two-body:           0.00 0.00
            contribution:     0.00 0.00
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.00 0.00
    vector:                   0.31 0.31
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.26 0.26
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            0.26 0.24
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.07 0.07
    vector:                   0.00 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:52:22 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_h2hfs631gsauto.qci0000644001335200001440000000720010250460742022717 0ustar  cljanssusersh2:
  H     0.0000000000     0.0000000000     0.3649837261
  H     0.0000000000     0.0000000000    -0.3649837261

frequencies:
no
test_molecule_symmetry:
auto auto auto auto auto auto auto auto auto auto                        c2v  d2h  c2v  c2v  cs   c2v  c2v

alh:
  Al  0.00  0.00  -0.001118
   H  0.00  0.00   1.651118

gradient:
yes
socc:
auto
test_molecule_docc:
-    -    -    -    -    -    -    -    -    -                        -    -    -   5,0,1,2 -  -    -

optimize:
no
docc:
-
fzc:

hcl:
    H     0.0000     0.0000     0.6331
   Cl     0.0000     0.0000    -0.6331

h2o:
  O   -0.0643722169     0.0000000000     0.0000000000
  H    0.5089952746     0.0000000000     0.7540982555
  H    0.5089952746     0.0000000000    -0.7540982555

ch4:
     C     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000    -0.8847967232    -0.6256580847
     H     0.0000000000     0.8847967232    -0.6256580847
     H    -0.8847967232     0.0000000000     0.6256580847
     H     0.8847967232     0.0000000000     0.6256580847

grid:
default
test_molecule:
h2   lih  beh2 b2h6 nh3  ch4  c2h4 c2h2 h2o  hf                        nah  mgh2 alh  sih2 ph3  h2s  hcl

nh3:
    N    -0.0034916912     0.0850981908     0.0000000000
    H    -0.4697337384    -0.2845917194     0.8068357296
    H    -0.4697337384    -0.2845917194    -0.8068357296
    H     0.9276944781    -0.2863720340    -0.0000000000

mgh2:
  Mg 0.00 0.00  0.00000
  H  0.00 0.00  1.71781
  H  0.00 0.00 -1.71781

h2s:
    S     0.0000     0.0000     0.6043
    H     0.9730     0.0000    -0.2971
    H    -0.9730     0.0000    -0.2971

ph3:
  P    -0.0041     0.5472     0.0000
  H    -0.6045    -0.1814     1.0377
  H    -0.6045    -0.1814    -1.0377
  H     1.1930    -0.1844     0.0000

basis:
6-31G*
nah:
  Na 0 0  0.9571
  H  0 0 -0.9571

restart:
no
test_basis:
6-31G*
beh2:
    Be     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000     0.0000000000     1.3342153178
     H     0.0000000000     0.0000000000    -1.3342153178

method:
HFS
followed:

fzv:

lih:
      Li     0.0000000000     0.0000000000     0.2936148994
       H     0.0000000000     0.0000000000    -1.3419237162

fixed:

test_method:
HFS
label:
dft set test series
b2h6:
     H     1.0369050385     0.0000000000     1.4625096424
     H    -1.0369050385    -0.0000000000     1.4625096424
     B     0.0000000000    -0.0000000000     0.8890284659
     H    -0.0000000000     0.9696027632     0.0000000000
     H    -0.0000000000    -0.9696027632     0.0000000000
     B     0.0000000000    -0.0000000000    -0.8890284659
     H     1.0369050385     0.0000000000    -1.4625096424
     H    -1.0369050385     0.0000000000    -1.4625096424

c2h2:
     H     0.0000000000     0.0000000000     1.6496819172
     C     0.0000000000     0.0000000000     0.5927241884
     C     0.0000000000     0.0000000000    -0.5927241884
     H     0.0000000000     0.0000000000    -1.6496819172

c2h4:
     C     0.0000000000     0.0000000000     0.6584663935
     C     0.0000000000     0.0000000000    -0.6584663935
     H     0.9143341544     0.0000000000    -1.2257013122
     H    -0.9143341544     0.0000000000    -1.2257013122
     H     0.9143341544     0.0000000000     1.2257013122
     H    -0.9143341544     0.0000000000     1.2257013122

state:
1
molecule:
  H     0.0000000000     0.0000000000     0.3649837261
  H     0.0000000000     0.0000000000    -0.3649837261

sih2:
 Si  0.00   0.0000  0.02361
  H  0.00  -1.0971 -1.01181
  H  0.00   1.0971 -1.01181

test_grid:
default ultrafine
hf:
     H     0.0000000000     0.0000000000     0.9051021455
     F     0.0000000000     0.0000000000    -0.0058532739

checkpoint:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_h2hfsultrafine631gsauto.in0000644001335200001440000000300510250460742024462 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: dft set test series
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.364983726100 ]
     H     [     0.000000000000     0.000000000000    -0.364983726100 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFS"
    integrator: (grid = ultrafine)
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_h2hfsultrafine631gsauto.out0000644001335200001440000002056510250460742024675 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n66
  Start Time: Sun Jan  9 18:52:23 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Molecule: setting point group to d2h
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1.66644
      Minimum orthogonalization residual = 0.333559
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 2

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 2107 bytes
      integral cache = 31997845 bytes
      nuclear repulsion energy =    0.7249326630

                         4 integrals
      iter     1 energy =   -1.1171952289 delta = 6.92914e-01
                         4 integrals
      iter     2 energy =   -1.1171952289 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.582729
      LUMO is     1 B1u =   0.681615

      total scf energy =   -1.1171952289

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             2     0     0     0     0     2     0     0
        Maximum orthogonalization residual = 2.84834
        Minimum orthogonalization residual = 0.0941708
        The number of electrons in the projected density = 1.9994

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 4

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = dft_h2hfsultrafine631gsauto
    restart_file  = dft_h2hfsultrafine631gsauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 3698 bytes
  integral cache = 31996142 bytes
  nuclear repulsion energy =    0.7249326630

                    31 integrals
  Total integration points = 2686
  Integrated electron density error = -0.000001104461
  iter     1 energy =   -1.0320636734 delta = 2.08256e-01
                    31 integrals
  Total integration points = 7430
  Integrated electron density error = 0.000004156597
  iter     2 energy =   -1.0375253757 delta = 5.05111e-02
                    31 integrals
  Total integration points = 7430
  Integrated electron density error = 0.000004380720
  iter     3 energy =   -1.0379780892 delta = 1.08911e-02
                    31 integrals
  Total integration points = 79166
  Integrated electron density error = -0.000000000000
  iter     4 energy =   -1.0379747300 delta = 9.85920e-05
                    31 integrals
  Total integration points = 202518
  Integrated electron density error = -0.000000000004
  iter     5 energy =   -1.0379747300 delta = 2.79389e-06
                    31 integrals
  Total integration points = 202518
  Integrated electron density error = -0.000000000002
  iter     6 energy =   -1.0379747300 delta = 7.52350e-08

  HOMO is     1  Ag =  -0.330015
  LUMO is     1 B1u =   0.118613

  total scf energy =   -1.0379747300

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 202518
  Integrated electron density error = -0.000000000789
  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0355782272
       2   H  -0.0000000000  -0.0000000000   0.0355782272
Value of the MolecularEnergy:   -1.0379747300


  Gradient of the MolecularEnergy:
      1   -0.0355782272

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.571707e-11 (1.000000e-08) (computed)
      gradient_accuracy = 5.571707e-09 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000     0.3649837261]
           2     H [    0.0000000000     0.0000000000    -0.3649837261]
        }
      )
      Atomic Masses:
          1.00783    1.00783

      Bonds:
        STRE       s1     0.72997    1    2         H-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 4
      nshell = 4
      nprim  = 8
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S) 
        1    H    0.000000  1.000000
        2    H    0.000000  1.000000

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 1
      docc = [ 1 0 0 0 0 0 0 0 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned ultrafine grid employed
  The following keywords in "dft_h2hfsultrafine631gsauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         2.03 2.03
  NAO:                        0.01 0.00
  calc:                       1.95 1.96
    compute gradient:         0.78 0.78
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.78 0.78
        grad:                 0.78 0.78
          integrate:          0.74 0.74
          two-body:           0.00 0.00
            contribution:     0.00 0.00
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.00 0.00
    vector:                   1.17 1.17
      density:                0.03 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   1.11 1.12
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            1.09 1.11
        local data:           0.00 0.00
        setup:                0.01 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.07 0.07
    vector:                   0.01 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:52:25 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_h2hfsultrafine631gsauto.qci0000644001335200001440000000720210250460742024633 0ustar  cljanssusersh2:
  H     0.0000000000     0.0000000000     0.3649837261
  H     0.0000000000     0.0000000000    -0.3649837261

frequencies:
no
test_molecule_symmetry:
auto auto auto auto auto auto auto auto auto auto                        c2v  d2h  c2v  c2v  cs   c2v  c2v

alh:
  Al  0.00  0.00  -0.001118
   H  0.00  0.00   1.651118

gradient:
yes
socc:
auto
test_molecule_docc:
-    -    -    -    -    -    -    -    -    -                        -    -    -   5,0,1,2 -  -    -

optimize:
no
docc:
-
fzc:

hcl:
    H     0.0000     0.0000     0.6331
   Cl     0.0000     0.0000    -0.6331

h2o:
  O   -0.0643722169     0.0000000000     0.0000000000
  H    0.5089952746     0.0000000000     0.7540982555
  H    0.5089952746     0.0000000000    -0.7540982555

ch4:
     C     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000    -0.8847967232    -0.6256580847
     H     0.0000000000     0.8847967232    -0.6256580847
     H    -0.8847967232     0.0000000000     0.6256580847
     H     0.8847967232     0.0000000000     0.6256580847

grid:
ultrafine
test_molecule:
h2   lih  beh2 b2h6 nh3  ch4  c2h4 c2h2 h2o  hf                        nah  mgh2 alh  sih2 ph3  h2s  hcl

nh3:
    N    -0.0034916912     0.0850981908     0.0000000000
    H    -0.4697337384    -0.2845917194     0.8068357296
    H    -0.4697337384    -0.2845917194    -0.8068357296
    H     0.9276944781    -0.2863720340    -0.0000000000

mgh2:
  Mg 0.00 0.00  0.00000
  H  0.00 0.00  1.71781
  H  0.00 0.00 -1.71781

h2s:
    S     0.0000     0.0000     0.6043
    H     0.9730     0.0000    -0.2971
    H    -0.9730     0.0000    -0.2971

ph3:
  P    -0.0041     0.5472     0.0000
  H    -0.6045    -0.1814     1.0377
  H    -0.6045    -0.1814    -1.0377
  H     1.1930    -0.1844     0.0000

basis:
6-31G*
nah:
  Na 0 0  0.9571
  H  0 0 -0.9571

restart:
no
test_basis:
6-31G*
beh2:
    Be     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000     0.0000000000     1.3342153178
     H     0.0000000000     0.0000000000    -1.3342153178

method:
HFS
followed:

fzv:

lih:
      Li     0.0000000000     0.0000000000     0.2936148994
       H     0.0000000000     0.0000000000    -1.3419237162

fixed:

test_method:
HFS
label:
dft set test series
b2h6:
     H     1.0369050385     0.0000000000     1.4625096424
     H    -1.0369050385    -0.0000000000     1.4625096424
     B     0.0000000000    -0.0000000000     0.8890284659
     H    -0.0000000000     0.9696027632     0.0000000000
     H    -0.0000000000    -0.9696027632     0.0000000000
     B     0.0000000000    -0.0000000000    -0.8890284659
     H     1.0369050385     0.0000000000    -1.4625096424
     H    -1.0369050385     0.0000000000    -1.4625096424

c2h2:
     H     0.0000000000     0.0000000000     1.6496819172
     C     0.0000000000     0.0000000000     0.5927241884
     C     0.0000000000     0.0000000000    -0.5927241884
     H     0.0000000000     0.0000000000    -1.6496819172

c2h4:
     C     0.0000000000     0.0000000000     0.6584663935
     C     0.0000000000     0.0000000000    -0.6584663935
     H     0.9143341544     0.0000000000    -1.2257013122
     H    -0.9143341544     0.0000000000    -1.2257013122
     H     0.9143341544     0.0000000000     1.2257013122
     H    -0.9143341544     0.0000000000     1.2257013122

state:
1
molecule:
  H     0.0000000000     0.0000000000     0.3649837261
  H     0.0000000000     0.0000000000    -0.3649837261

sih2:
 Si  0.00   0.0000  0.02361
  H  0.00  -1.0971 -1.01181
  H  0.00   1.0971 -1.01181

test_grid:
default ultrafine
hf:
     H     0.0000000000     0.0000000000     0.9051021455
     F     0.0000000000     0.0000000000    -0.0058532739

checkpoint:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_h2ohfs631gsauto.in0000644001335200001440000000302110250460742022725 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: dft set test series
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     O     [    -0.064372216900     0.000000000000     0.000000000000 ]
     H     [     0.508995274600     0.000000000000     0.754098255500 ]
     H     [     0.508995274600     0.000000000000    -0.754098255500 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_h2ohfs631gsauto.out0000644001335200001440000002370310250460742023137 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n66
  Start Time: Sun Jan  9 18:52:25 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Molecule: setting point group to c2v

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.9401
      Minimum orthogonalization residual = 0.335821
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2885437490

                       565 integrals
      iter     1 energy =  -74.6439807399 delta = 7.46941e-01
                       565 integrals
      iter     2 energy =  -74.9412432765 delta = 2.32824e-01
                       565 integrals
      iter     3 energy =  -74.9599518092 delta = 6.74508e-02
                       565 integrals
      iter     4 energy =  -74.9608710669 delta = 1.82905e-02
                       565 integrals
      iter     5 energy =  -74.9609151564 delta = 4.27197e-03
                       565 integrals
      iter     6 energy =  -74.9609153972 delta = 2.89155e-04
                       565 integrals
      iter     7 energy =  -74.9609153978 delta = 1.51827e-05

      HOMO is     1  B1 =  -0.391179
      LUMO is     4  A1 =   0.613802

      total scf energy =  -74.9609153978

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            10     1     3     5
        Maximum orthogonalization residual = 4.69553
        Minimum orthogonalization residual = 0.0219301
        The number of electrons in the projected density = 9.95801

  docc = [ 3 0 1 1 ]
  nbasis = 19

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = dft_h2ohfs631gsauto
    restart_file  = dft_h2ohfs631gsauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 118164 bytes
  integral cache = 31878796 bytes
  nuclear repulsion energy =    9.2885437490

                 19108 integrals
  Total integration points = 4049
  Integrated electron density error = -0.000336106329
  iter     1 energy =  -74.9817215366 delta = 2.12977e-01
                 19108 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000015747342
  iter     2 energy =  -75.0862117509 delta = 9.93113e-02
                 19108 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000024035511
  iter     3 energy =  -75.0876847434 delta = 6.34704e-02
                 19108 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000020995392
  iter     4 energy =  -75.1787952153 delta = 2.94880e-02
                 19108 integrals
  Total integration points = 24639
  Integrated electron density error = -0.000003583037
  iter     5 energy =  -75.1788843611 delta = 1.10324e-03
                 19108 integrals
  Total integration points = 24639
  Integrated electron density error = -0.000003588123
  iter     6 energy =  -75.1788912077 delta = 2.71557e-04
                 19108 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000345604
  iter     7 energy =  -75.1788907528 delta = 2.96934e-05
                 19108 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000345600
  iter     8 energy =  -75.1788907556 delta = 6.64887e-06
                 19108 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000345598
  iter     9 energy =  -75.1788907557 delta = 5.51242e-07
                 19108 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000345598
  iter    10 energy =  -75.1788907557 delta = 8.41701e-08

  HOMO is     1  B1 =  -0.178770
  LUMO is     4  A1 =   0.083095

  total scf energy =  -75.1788907557

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000000345379
  Total Gradient:
       1   O   0.0523391750   0.0000000000  -0.0000000000
       2   H  -0.0261695875  -0.0000000000  -0.0322393223
       3   H  -0.0261695875  -0.0000000000   0.0322393223
Value of the MolecularEnergy:  -75.1788907557


  Gradient of the MolecularEnergy:
      1    0.0470338435
      2   -0.0351902791

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 1.078482e-09 (1.000000e-08) (computed)
      gradient_accuracy = 1.078482e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        symmetry_frame = [
          [ -0.0000000000000000  0.0000000000000000  1.0000000000000000]
          [  1.0000000000000000  0.0000000000000000 -0.0000000000000000]
          [ -0.0000000000000000  1.0000000000000000 -0.0000000000000000]]
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [   -0.0641683504     0.0000000000     0.0000000000]
           2     H [    0.5091991411    -0.0000000000     0.7540982555]
           3     H [    0.5091991411    -0.0000000000    -0.7540982555]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.94732    1    2         O-H
        STRE       s2     0.94732    1    3         O-H
      Bends:
        BEND       b1   105.50598    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 19
      nshell = 8
      nprim  = 19
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.942642  3.747913  5.184027  0.010702
        2    H    0.471321  0.528679
        3    H    0.471321  0.528679

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "dft_h2ohfs631gsauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         2.59 2.59
  NAO:                        0.01 0.01
  calc:                       2.49 2.48
    compute gradient:         0.77 0.77
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.77 0.76
        grad:                 0.77 0.76
          integrate:          0.68 0.68
          two-body:           0.03 0.02
            contribution:     0.01 0.01
              start thread:   0.01 0.01
              stop thread:    0.00 0.00
            setup:            0.02 0.01
    vector:                   1.71 1.71
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.01
      fock:                   1.63 1.63
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            1.55 1.57
        local data:           0.00 0.00
        setup:                0.01 0.01
        start thread:         0.02 0.02
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.05 0.01
  input:                      0.09 0.09
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:52:28 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_h2ohfs631gsauto.qci0000644001335200001440000000726410250460742023110 0ustar  cljanssusersh2:
  H     0.0000000000     0.0000000000     0.3649837261
  H     0.0000000000     0.0000000000    -0.3649837261

frequencies:
no
test_molecule_symmetry:
auto auto auto auto auto auto auto auto auto auto                        c2v  d2h  c2v  c2v  cs   c2v  c2v

alh:
  Al  0.00  0.00  -0.001118
   H  0.00  0.00   1.651118

gradient:
yes
socc:
auto
test_molecule_docc:
-    -    -    -    -    -    -    -    -    -                        -    -    -   5,0,1,2 -  -    -

optimize:
no
docc:
-
fzc:

hcl:
    H     0.0000     0.0000     0.6331
   Cl     0.0000     0.0000    -0.6331

h2o:
  O   -0.0643722169     0.0000000000     0.0000000000
  H    0.5089952746     0.0000000000     0.7540982555
  H    0.5089952746     0.0000000000    -0.7540982555

ch4:
     C     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000    -0.8847967232    -0.6256580847
     H     0.0000000000     0.8847967232    -0.6256580847
     H    -0.8847967232     0.0000000000     0.6256580847
     H     0.8847967232     0.0000000000     0.6256580847

grid:
default
test_molecule:
h2   lih  beh2 b2h6 nh3  ch4  c2h4 c2h2 h2o  hf                        nah  mgh2 alh  sih2 ph3  h2s  hcl

nh3:
    N    -0.0034916912     0.0850981908     0.0000000000
    H    -0.4697337384    -0.2845917194     0.8068357296
    H    -0.4697337384    -0.2845917194    -0.8068357296
    H     0.9276944781    -0.2863720340    -0.0000000000

mgh2:
  Mg 0.00 0.00  0.00000
  H  0.00 0.00  1.71781
  H  0.00 0.00 -1.71781

h2s:
    S     0.0000     0.0000     0.6043
    H     0.9730     0.0000    -0.2971
    H    -0.9730     0.0000    -0.2971

ph3:
  P    -0.0041     0.5472     0.0000
  H    -0.6045    -0.1814     1.0377
  H    -0.6045    -0.1814    -1.0377
  H     1.1930    -0.1844     0.0000

basis:
6-31G*
nah:
  Na 0 0  0.9571
  H  0 0 -0.9571

restart:
no
test_basis:
6-31G*
beh2:
    Be     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000     0.0000000000     1.3342153178
     H     0.0000000000     0.0000000000    -1.3342153178

method:
HFS
followed:

fzv:

lih:
      Li     0.0000000000     0.0000000000     0.2936148994
       H     0.0000000000     0.0000000000    -1.3419237162

fixed:

test_method:
HFS
label:
dft set test series
b2h6:
     H     1.0369050385     0.0000000000     1.4625096424
     H    -1.0369050385    -0.0000000000     1.4625096424
     B     0.0000000000    -0.0000000000     0.8890284659
     H    -0.0000000000     0.9696027632     0.0000000000
     H    -0.0000000000    -0.9696027632     0.0000000000
     B     0.0000000000    -0.0000000000    -0.8890284659
     H     1.0369050385     0.0000000000    -1.4625096424
     H    -1.0369050385     0.0000000000    -1.4625096424

c2h2:
     H     0.0000000000     0.0000000000     1.6496819172
     C     0.0000000000     0.0000000000     0.5927241884
     C     0.0000000000     0.0000000000    -0.5927241884
     H     0.0000000000     0.0000000000    -1.6496819172

c2h4:
     C     0.0000000000     0.0000000000     0.6584663935
     C     0.0000000000     0.0000000000    -0.6584663935
     H     0.9143341544     0.0000000000    -1.2257013122
     H    -0.9143341544     0.0000000000    -1.2257013122
     H     0.9143341544     0.0000000000     1.2257013122
     H    -0.9143341544     0.0000000000     1.2257013122

state:
1
molecule:
  O   -0.0643722169     0.0000000000     0.0000000000
  H    0.5089952746     0.0000000000     0.7540982555
  H    0.5089952746     0.0000000000    -0.7540982555

sih2:
 Si  0.00   0.0000  0.02361
  H  0.00  -1.0971 -1.01181
  H  0.00   1.0971 -1.01181

test_grid:
default ultrafine
hf:
     H     0.0000000000     0.0000000000     0.9051021455
     F     0.0000000000     0.0000000000    -0.0058532739

checkpoint:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_h2ohfsultrafine631gsauto.in0000644001335200001440000000311510250460742024643 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: dft set test series
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     O     [    -0.064372216900     0.000000000000     0.000000000000 ]
     H     [     0.508995274600     0.000000000000     0.754098255500 ]
     H     [     0.508995274600     0.000000000000    -0.754098255500 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFS"
    integrator: (grid = ultrafine)
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_h2ohfsultrafine631gsauto.out0000644001335200001440000002410410250460742025045 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n95
  Start Time: Sun Jan  9 18:51:02 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Molecule: setting point group to c2v

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.9401
      Minimum orthogonalization residual = 0.335821
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2885437490

                       565 integrals
      iter     1 energy =  -74.6439807399 delta = 7.46941e-01
                       565 integrals
      iter     2 energy =  -74.9412432765 delta = 2.32824e-01
                       565 integrals
      iter     3 energy =  -74.9599518092 delta = 6.74508e-02
                       565 integrals
      iter     4 energy =  -74.9608710669 delta = 1.82905e-02
                       565 integrals
      iter     5 energy =  -74.9609151564 delta = 4.27197e-03
                       565 integrals
      iter     6 energy =  -74.9609153972 delta = 2.89155e-04
                       565 integrals
      iter     7 energy =  -74.9609153978 delta = 1.51827e-05

      HOMO is     1  B1 =  -0.391179
      LUMO is     4  A1 =   0.613802

      total scf energy =  -74.9609153978

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            10     1     3     5
        Maximum orthogonalization residual = 4.69553
        Minimum orthogonalization residual = 0.0219301
        The number of electrons in the projected density = 9.95801

  docc = [ 3 0 1 1 ]
  nbasis = 19

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = dft_h2ohfsultrafine631gsauto
    restart_file  = dft_h2ohfsultrafine631gsauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 118164 bytes
  integral cache = 31878796 bytes
  nuclear repulsion energy =    9.2885437490

                 19108 integrals
  Total integration points = 4049
  Integrated electron density error = -0.000336106329
  iter     1 energy =  -74.9817215366 delta = 2.12977e-01
                 19108 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000015747342
  iter     2 energy =  -75.0862117509 delta = 9.93113e-02
                 19108 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000024035511
  iter     3 energy =  -75.0876847434 delta = 6.34704e-02
                 19108 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000020995392
  iter     4 energy =  -75.1787952153 delta = 2.94880e-02
                 19108 integrals
  Total integration points = 24639
  Integrated electron density error = -0.000003583037
  iter     5 energy =  -75.1788843611 delta = 1.10324e-03
                 19108 integrals
  Total integration points = 24639
  Integrated electron density error = -0.000003588123
  iter     6 energy =  -75.1788912077 delta = 2.71557e-04
                 19108 integrals
  Total integration points = 119745
  Integrated electron density error = -0.000000007419
  iter     7 energy =  -75.1788910191 delta = 2.96934e-05
                 19108 integrals
  Total integration points = 119745
  Integrated electron density error = -0.000000007419
  iter     8 energy =  -75.1788910219 delta = 6.63926e-06
                 19108 integrals
  Total integration points = 305577
  Integrated electron density error = 0.000000000630
  iter     9 energy =  -75.1788909114 delta = 5.49181e-07
                 19108 integrals
  Total integration points = 305577
  Integrated electron density error = 0.000000000631
  iter    10 energy =  -75.1788909114 delta = 8.68956e-08

  HOMO is     1  B1 =  -0.178770
  LUMO is     4  A1 =   0.083095

  total scf energy =  -75.1788909114

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 305577
  Integrated electron density error = 0.000000000523
  Total Gradient:
       1   O   0.0523430735   0.0000000000  -0.0000000000
       2   H  -0.0261715367  -0.0000000000  -0.0322431466
       3   H  -0.0261715367  -0.0000000000   0.0322431466
Value of the MolecularEnergy:  -75.1788909114


  Gradient of the MolecularEnergy:
      1    0.0470376173
      2   -0.0351951070

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.740715e-09 (1.000000e-08) (computed)
      gradient_accuracy = 6.740715e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        symmetry_frame = [
          [ -0.0000000000000000  0.0000000000000000  1.0000000000000000]
          [  1.0000000000000000  0.0000000000000000 -0.0000000000000000]
          [ -0.0000000000000000  1.0000000000000000 -0.0000000000000000]]
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [   -0.0641683504     0.0000000000     0.0000000000]
           2     H [    0.5091991411    -0.0000000000     0.7540982555]
           3     H [    0.5091991411    -0.0000000000    -0.7540982555]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.94732    1    2         O-H
        STRE       s2     0.94732    1    3         O-H
      Bends:
        BEND       b1   105.50598    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 19
      nshell = 8
      nprim  = 19
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.942641  3.747913  5.184027  0.010702
        2    H    0.471321  0.528679
        3    H    0.471321  0.528679

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned ultrafine grid employed
  The following keywords in "dft_h2ohfsultrafine631gsauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         10.29 10.29
  NAO:                         0.01  0.01
  calc:                       10.19 10.19
    compute gradient:          4.50  4.49
      nuc rep:                 0.00  0.00
      one electron gradient:   0.00  0.01
      overlap gradient:        0.01  0.00
      two electron gradient:   4.49  4.48
        grad:                  4.49  4.48
          integrate:           4.40  4.40
          two-body:            0.03  0.03
            contribution:      0.01  0.01
              start thread:    0.01  0.01
              stop thread:     0.00  0.00
            setup:             0.02  0.01
    vector:                    5.69  5.69
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.01
      fock:                    5.63  5.61
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:             5.55  5.54
        local data:            0.00  0.00
        setup:                 0.02  0.01
        start thread:          0.02  0.02
        stop thread:           0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.01  0.01
  input:                       0.09  0.10
    vector:                    0.02  0.02
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.00
      fock:                    0.02  0.01
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.00
          start thread:        0.00  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.02  0.00

  End Time: Sun Jan  9 18:51:12 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_h2ohfsultrafine631gsauto.qci0000644001335200001440000000726610250460742025024 0ustar  cljanssusersh2:
  H     0.0000000000     0.0000000000     0.3649837261
  H     0.0000000000     0.0000000000    -0.3649837261

frequencies:
no
test_molecule_symmetry:
auto auto auto auto auto auto auto auto auto auto                        c2v  d2h  c2v  c2v  cs   c2v  c2v

alh:
  Al  0.00  0.00  -0.001118
   H  0.00  0.00   1.651118

gradient:
yes
socc:
auto
test_molecule_docc:
-    -    -    -    -    -    -    -    -    -                        -    -    -   5,0,1,2 -  -    -

optimize:
no
docc:
-
fzc:

hcl:
    H     0.0000     0.0000     0.6331
   Cl     0.0000     0.0000    -0.6331

h2o:
  O   -0.0643722169     0.0000000000     0.0000000000
  H    0.5089952746     0.0000000000     0.7540982555
  H    0.5089952746     0.0000000000    -0.7540982555

ch4:
     C     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000    -0.8847967232    -0.6256580847
     H     0.0000000000     0.8847967232    -0.6256580847
     H    -0.8847967232     0.0000000000     0.6256580847
     H     0.8847967232     0.0000000000     0.6256580847

grid:
ultrafine
test_molecule:
h2   lih  beh2 b2h6 nh3  ch4  c2h4 c2h2 h2o  hf                        nah  mgh2 alh  sih2 ph3  h2s  hcl

nh3:
    N    -0.0034916912     0.0850981908     0.0000000000
    H    -0.4697337384    -0.2845917194     0.8068357296
    H    -0.4697337384    -0.2845917194    -0.8068357296
    H     0.9276944781    -0.2863720340    -0.0000000000

mgh2:
  Mg 0.00 0.00  0.00000
  H  0.00 0.00  1.71781
  H  0.00 0.00 -1.71781

h2s:
    S     0.0000     0.0000     0.6043
    H     0.9730     0.0000    -0.2971
    H    -0.9730     0.0000    -0.2971

ph3:
  P    -0.0041     0.5472     0.0000
  H    -0.6045    -0.1814     1.0377
  H    -0.6045    -0.1814    -1.0377
  H     1.1930    -0.1844     0.0000

basis:
6-31G*
nah:
  Na 0 0  0.9571
  H  0 0 -0.9571

restart:
no
test_basis:
6-31G*
beh2:
    Be     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000     0.0000000000     1.3342153178
     H     0.0000000000     0.0000000000    -1.3342153178

method:
HFS
followed:

fzv:

lih:
      Li     0.0000000000     0.0000000000     0.2936148994
       H     0.0000000000     0.0000000000    -1.3419237162

fixed:

test_method:
HFS
label:
dft set test series
b2h6:
     H     1.0369050385     0.0000000000     1.4625096424
     H    -1.0369050385    -0.0000000000     1.4625096424
     B     0.0000000000    -0.0000000000     0.8890284659
     H    -0.0000000000     0.9696027632     0.0000000000
     H    -0.0000000000    -0.9696027632     0.0000000000
     B     0.0000000000    -0.0000000000    -0.8890284659
     H     1.0369050385     0.0000000000    -1.4625096424
     H    -1.0369050385     0.0000000000    -1.4625096424

c2h2:
     H     0.0000000000     0.0000000000     1.6496819172
     C     0.0000000000     0.0000000000     0.5927241884
     C     0.0000000000     0.0000000000    -0.5927241884
     H     0.0000000000     0.0000000000    -1.6496819172

c2h4:
     C     0.0000000000     0.0000000000     0.6584663935
     C     0.0000000000     0.0000000000    -0.6584663935
     H     0.9143341544     0.0000000000    -1.2257013122
     H    -0.9143341544     0.0000000000    -1.2257013122
     H     0.9143341544     0.0000000000     1.2257013122
     H    -0.9143341544     0.0000000000     1.2257013122

state:
1
molecule:
  O   -0.0643722169     0.0000000000     0.0000000000
  H    0.5089952746     0.0000000000     0.7540982555
  H    0.5089952746     0.0000000000    -0.7540982555

sih2:
 Si  0.00   0.0000  0.02361
  H  0.00  -1.0971 -1.01181
  H  0.00   1.0971 -1.01181

test_grid:
default ultrafine
hf:
     H     0.0000000000     0.0000000000     0.9051021455
     F     0.0000000000     0.0000000000    -0.0058532739

checkpoint:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_h2shfs631gsc2v.in0000644001335200001440000000302010250460742022452 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: dft set test series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     S     [     0.000000000000     0.000000000000     0.604300000000 ]
     H     [     0.973000000000     0.000000000000    -0.297100000000 ]
     H     [    -0.973000000000     0.000000000000    -0.297100000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_h2shfs631gsc2v.out0000644001335200001440000002353110250460742022664 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n86
  Start Time: Sun Jan  9 18:50:56 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     3     2
      Maximum orthogonalization residual = 1.85639
      Minimum orthogonalization residual = 0.320666
      docc = [ 5 0 2 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =   13.0388833027

                      2797 integrals
      iter     1 energy = -394.0730895616 delta = 7.54440e-01
                      2795 integrals
      iter     2 energy = -394.3060817382 delta = 1.68919e-01
                      2797 integrals
      iter     3 energy = -394.3112250769 delta = 2.60300e-02
                      2795 integrals
      iter     4 energy = -394.3114605983 delta = 6.68030e-03
                      2797 integrals
      iter     5 energy = -394.3114680774 delta = 8.18810e-04
                      2796 integrals
      iter     6 energy = -394.3114681672 delta = 1.40297e-04
                      2797 integrals
      iter     7 energy = -394.3114681844 delta = 3.23291e-06

      HOMO is     2  B2 =  -0.277822
      LUMO is     3  B1 =   0.480292

      total scf energy = -394.3114681844

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            12     1     6     4
        Maximum orthogonalization residual = 4.47162
        Minimum orthogonalization residual = 0.0151987
        The number of electrons in the projected density = 17.9719

  docc = [ 5 0 2 2 ]
  nbasis = 23

  Molecular formula H2S

  MPQC options:
    matrixkit     = 
    filename      = dft_h2shfs631gsc2v
    restart_file  = dft_h2shfs631gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 132965 bytes
  integral cache = 31862619 bytes
  nuclear repulsion energy =   13.0388833027

                 39024 integrals
  Total integration points = 5683
  Integrated electron density error = 0.000121109952
  iter     1 energy = -396.3680668555 delta = 3.42488e-01
                 39022 integrals
  Total integration points = 5683
  Integrated electron density error = 0.000260878803
  iter     2 energy = -396.5754812398 delta = 1.16307e-01
                 39024 integrals
  Total integration points = 14755
  Integrated electron density error = -0.000021138187
  iter     3 energy = -396.5865836970 delta = 6.95623e-02
                 38981 integrals
  Total integration points = 14755
  Integrated electron density error = -0.000020557402
  iter     4 energy = -396.6252558645 delta = 3.16896e-02
                 39024 integrals
  Total integration points = 31151
  Integrated electron density error = 0.000008255812
  iter     5 energy = -396.6253564552 delta = 3.02993e-03
                 38988 integrals
  Total integration points = 31151
  Integrated electron density error = 0.000008307839
  iter     6 energy = -396.6254604447 delta = 1.41557e-03
                 39024 integrals
  Total integration points = 55817
  Integrated electron density error = -0.000000384128
  iter     7 energy = -396.6254579822 delta = 9.07981e-05
                 38974 integrals
  Total integration points = 55817
  Integrated electron density error = -0.000000384164
  iter     8 energy = -396.6254579928 delta = 1.23631e-05
                 39024 integrals
  Total integration points = 55817
  Integrated electron density error = -0.000000384170
  iter     9 energy = -396.6254579928 delta = 7.35632e-07
                 38980 integrals
  Total integration points = 55817
  Integrated electron density error = -0.000000384171
  iter    10 energy = -396.6254579928 delta = 1.26990e-07
                 39024 integrals
  Total integration points = 55817
  Integrated electron density error = -0.000000384170
  iter    11 energy = -396.6254579928 delta = 1.56169e-08

  HOMO is     2  B2 =  -0.179282
  LUMO is     3  B1 =   0.039084

  total scf energy = -396.6254579928

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 55817
  Integrated electron density error = -0.000000384551
  Total Gradient:
       1   S   0.0000000000  -0.0000000000  -0.0408004924
       2   H  -0.0187453144  -0.0000000000   0.0204002462
       3   H   0.0187453144   0.0000000000   0.0204002462
Value of the MolecularEnergy: -396.6254579928


  Gradient of the MolecularEnergy:
      1   -0.0384820041
      2   -0.0086872041

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 2.274571e-09 (1.000000e-08) (computed)
      gradient_accuracy = 2.274571e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2S
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     S [    0.0000000000     0.0000000000     0.6043000000]
           2     H [    0.9730000000     0.0000000000    -0.2971000000]
           3     H [   -0.9730000000    -0.0000000000    -0.2971000000]
        }
      )
      Atomic Masses:
         31.97207    1.00783    1.00783

      Bonds:
        STRE       s1     1.32637    1    2         S-H
        STRE       s2     1.32637    1    3         S-H
      Bends:
        BEND       b1    94.37514    2    1    3      H-S-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 23
      nshell = 9
      nprim  = 25
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    S   -0.360385  5.740321  10.598809  0.021255
        2    H    0.180193  0.819807
        3    H    0.180193  0.819807

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 9
      docc = [ 5 0 2 2 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "dft_h2shfs631gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         3.96 3.97
  NAO:                        0.01 0.01
  calc:                       3.85 3.85
    compute gradient:         1.10 1.10
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  1.09 1.09
        grad:                 1.09 1.09
          integrate:          0.90 0.90
          two-body:           0.10 0.10
            contribution:     0.04 0.04
              start thread:   0.04 0.04
              stop thread:    0.00 0.00
            setup:            0.06 0.06
    vector:                   2.75 2.74
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.00 0.01
      fock:                   2.62 2.63
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            2.45 2.44
        local data:           0.00 0.00
        setup:                0.01 0.01
        start thread:         0.11 0.12
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.02
  input:                      0.10 0.11
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.03 0.02
        accum:                0.00 0.00
        ao_gmat:              0.02 0.01
          start thread:       0.02 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:51:00 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_h2shfs631gsc2v.qci0000644001335200001440000000720610250460742022632 0ustar  cljanssusersh2:
  H     0.0000000000     0.0000000000     0.3649837261
  H     0.0000000000     0.0000000000    -0.3649837261

frequencies:
no
test_molecule_symmetry:
auto auto auto auto auto auto auto auto auto auto                        c2v  d2h  c2v  c2v  cs   c2v  c2v

alh:
  Al  0.00  0.00  -0.001118
   H  0.00  0.00   1.651118

gradient:
yes
socc:
auto
test_molecule_docc:
-    -    -    -    -    -    -    -    -    -                        -    -    -   5,0,1,2 -  -    -

optimize:
no
docc:
-
fzc:

hcl:
    H     0.0000     0.0000     0.6331
   Cl     0.0000     0.0000    -0.6331

h2o:
  O   -0.0643722169     0.0000000000     0.0000000000
  H    0.5089952746     0.0000000000     0.7540982555
  H    0.5089952746     0.0000000000    -0.7540982555

ch4:
     C     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000    -0.8847967232    -0.6256580847
     H     0.0000000000     0.8847967232    -0.6256580847
     H    -0.8847967232     0.0000000000     0.6256580847
     H     0.8847967232     0.0000000000     0.6256580847

grid:
default
test_molecule:
h2   lih  beh2 b2h6 nh3  ch4  c2h4 c2h2 h2o  hf                        nah  mgh2 alh  sih2 ph3  h2s  hcl

nh3:
    N    -0.0034916912     0.0850981908     0.0000000000
    H    -0.4697337384    -0.2845917194     0.8068357296
    H    -0.4697337384    -0.2845917194    -0.8068357296
    H     0.9276944781    -0.2863720340    -0.0000000000

mgh2:
  Mg 0.00 0.00  0.00000
  H  0.00 0.00  1.71781
  H  0.00 0.00 -1.71781

h2s:
    S     0.0000     0.0000     0.6043
    H     0.9730     0.0000    -0.2971
    H    -0.9730     0.0000    -0.2971

ph3:
  P    -0.0041     0.5472     0.0000
  H    -0.6045    -0.1814     1.0377
  H    -0.6045    -0.1814    -1.0377
  H     1.1930    -0.1844     0.0000

basis:
6-31G*
nah:
  Na 0 0  0.9571
  H  0 0 -0.9571

restart:
no
test_basis:
6-31G*
beh2:
    Be     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000     0.0000000000     1.3342153178
     H     0.0000000000     0.0000000000    -1.3342153178

method:
HFS
followed:

fzv:

lih:
      Li     0.0000000000     0.0000000000     0.2936148994
       H     0.0000000000     0.0000000000    -1.3419237162

fixed:

test_method:
HFS
label:
dft set test series
b2h6:
     H     1.0369050385     0.0000000000     1.4625096424
     H    -1.0369050385    -0.0000000000     1.4625096424
     B     0.0000000000    -0.0000000000     0.8890284659
     H    -0.0000000000     0.9696027632     0.0000000000
     H    -0.0000000000    -0.9696027632     0.0000000000
     B     0.0000000000    -0.0000000000    -0.8890284659
     H     1.0369050385     0.0000000000    -1.4625096424
     H    -1.0369050385     0.0000000000    -1.4625096424

c2h2:
     H     0.0000000000     0.0000000000     1.6496819172
     C     0.0000000000     0.0000000000     0.5927241884
     C     0.0000000000     0.0000000000    -0.5927241884
     H     0.0000000000     0.0000000000    -1.6496819172

c2h4:
     C     0.0000000000     0.0000000000     0.6584663935
     C     0.0000000000     0.0000000000    -0.6584663935
     H     0.9143341544     0.0000000000    -1.2257013122
     H    -0.9143341544     0.0000000000    -1.2257013122
     H     0.9143341544     0.0000000000     1.2257013122
     H    -0.9143341544     0.0000000000     1.2257013122

state:
1
molecule:
    S     0.0000     0.0000     0.6043
    H     0.9730     0.0000    -0.2971
    H    -0.9730     0.0000    -0.2971

sih2:
 Si  0.00   0.0000  0.02361
  H  0.00  -1.0971 -1.01181
  H  0.00   1.0971 -1.01181

test_grid:
default ultrafine
hf:
     H     0.0000000000     0.0000000000     0.9051021455
     F     0.0000000000     0.0000000000    -0.0058532739

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_h2shfsultrafine631gsc2v.in0000644001335200001440000000311410250460742024370 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: dft set test series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     S     [     0.000000000000     0.000000000000     0.604300000000 ]
     H     [     0.973000000000     0.000000000000    -0.297100000000 ]
     H     [    -0.973000000000     0.000000000000    -0.297100000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFS"
    integrator: (grid = ultrafine)
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_h2shfsultrafine631gsc2v.out0000644001335200001440000002372710250460742024605 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n67
  Start Time: Sun Jan  9 18:51:00 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     3     2
      Maximum orthogonalization residual = 1.85639
      Minimum orthogonalization residual = 0.320666
      docc = [ 5 0 2 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =   13.0388833027

                      2797 integrals
      iter     1 energy = -394.0730895616 delta = 7.54440e-01
                      2795 integrals
      iter     2 energy = -394.3060817382 delta = 1.68919e-01
                      2797 integrals
      iter     3 energy = -394.3112250769 delta = 2.60300e-02
                      2795 integrals
      iter     4 energy = -394.3114605983 delta = 6.68030e-03
                      2797 integrals
      iter     5 energy = -394.3114680774 delta = 8.18810e-04
                      2796 integrals
      iter     6 energy = -394.3114681672 delta = 1.40297e-04
                      2797 integrals
      iter     7 energy = -394.3114681844 delta = 3.23291e-06

      HOMO is     2  B2 =  -0.277822
      LUMO is     3  B1 =   0.480292

      total scf energy = -394.3114681844

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            12     1     6     4
        Maximum orthogonalization residual = 4.47162
        Minimum orthogonalization residual = 0.0151987
        The number of electrons in the projected density = 17.9719

  docc = [ 5 0 2 2 ]
  nbasis = 23

  Molecular formula H2S

  MPQC options:
    matrixkit     = 
    filename      = dft_h2shfsultrafine631gsc2v
    restart_file  = dft_h2shfsultrafine631gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 132965 bytes
  integral cache = 31862619 bytes
  nuclear repulsion energy =   13.0388833027

                 39024 integrals
  Total integration points = 5683
  Integrated electron density error = 0.000121109952
  iter     1 energy = -396.3680668555 delta = 3.42488e-01
                 39022 integrals
  Total integration points = 5683
  Integrated electron density error = 0.000260878803
  iter     2 energy = -396.5754812398 delta = 1.16307e-01
                 39024 integrals
  Total integration points = 14755
  Integrated electron density error = -0.000021138187
  iter     3 energy = -396.5865836970 delta = 6.95623e-02
                 38981 integrals
  Total integration points = 14755
  Integrated electron density error = -0.000020557402
  iter     4 energy = -396.6252558645 delta = 3.16896e-02
                 39024 integrals
  Total integration points = 31151
  Integrated electron density error = 0.000008255812
  iter     5 energy = -396.6253564552 delta = 3.02993e-03
                 38988 integrals
  Total integration points = 31151
  Integrated electron density error = 0.000008307839
  iter     6 energy = -396.6254604447 delta = 1.41557e-03
                 39024 integrals
  Total integration points = 139055
  Integrated electron density error = 0.000000000147
  iter     7 energy = -396.6254579770 delta = 9.07981e-05
                 38974 integrals
  Total integration points = 139055
  Integrated electron density error = 0.000000000147
  iter     8 energy = -396.6254579876 delta = 1.23834e-05
                 39024 integrals
  Total integration points = 346099
  Integrated electron density error = -0.000000000213
  iter     9 energy = -396.6254579884 delta = 7.32841e-07
                 38980 integrals
  Total integration points = 346099
  Integrated electron density error = -0.000000000212
  iter    10 energy = -396.6254579884 delta = 1.27813e-07
                 39024 integrals
  Total integration points = 346099
  Integrated electron density error = -0.000000000212
  iter    11 energy = -396.6254579884 delta = 1.52399e-08

  HOMO is     2  B2 =  -0.179282
  LUMO is     3  B1 =   0.039084

  total scf energy = -396.6254579884

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 346099
  Integrated electron density error = -0.000000000543
  Total Gradient:
       1   S   0.0000000000  -0.0000000000  -0.0408003705
       2   H  -0.0187455859  -0.0000000000   0.0204001852
       3   H   0.0187455859   0.0000000000   0.0204001852
Value of the MolecularEnergy: -396.6254579884


  Gradient of the MolecularEnergy:
      1   -0.0384820081
      2   -0.0086878203

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 2.102014e-09 (1.000000e-08) (computed)
      gradient_accuracy = 2.102014e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2S
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     S [    0.0000000000     0.0000000000     0.6043000000]
           2     H [    0.9730000000     0.0000000000    -0.2971000000]
           3     H [   -0.9730000000    -0.0000000000    -0.2971000000]
        }
      )
      Atomic Masses:
         31.97207    1.00783    1.00783

      Bonds:
        STRE       s1     1.32637    1    2         S-H
        STRE       s2     1.32637    1    3         S-H
      Bends:
        BEND       b1    94.37514    2    1    3      H-S-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 23
      nshell = 9
      nprim  = 25
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    S   -0.360385  5.740321  10.598809  0.021255
        2    H    0.180193  0.819807
        3    H    0.180193  0.819807

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 9
      docc = [ 5 0 2 2 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned ultrafine grid employed
  The following keywords in "dft_h2shfsultrafine631gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         15.42 15.41
  NAO:                         0.01  0.01
  calc:                       15.29 15.29
    compute gradient:          5.85  5.85
      nuc rep:                 0.00  0.00
      one electron gradient:   0.01  0.01
      overlap gradient:        0.01  0.00
      two electron gradient:   5.83  5.83
        grad:                  5.83  5.83
          integrate:           5.66  5.66
          two-body:            0.09  0.09
            contribution:      0.03  0.04
              start thread:    0.03  0.03
              stop thread:     0.00  0.00
            setup:             0.06  0.06
    vector:                    9.44  9.44
      density:                 0.00  0.00
      evals:                   0.00  0.01
      extrap:                  0.00  0.01
      fock:                    9.34  9.31
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:             9.12  9.13
        local data:            0.00  0.00
        setup:                 0.00  0.01
        start thread:          0.14  0.12
        stop thread:           0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.04  0.02
  input:                       0.11  0.11
    vector:                    0.03  0.03
      density:                 0.00  0.00
      evals:                   0.01  0.00
      extrap:                  0.00  0.00
      fock:                    0.01  0.02
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.01
          start thread:        0.00  0.01
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.01  0.01

  End Time: Sun Jan  9 18:51:15 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_h2shfsultrafine631gsc2v.qci0000644001335200001440000000721010250460742024537 0ustar  cljanssusersh2:
  H     0.0000000000     0.0000000000     0.3649837261
  H     0.0000000000     0.0000000000    -0.3649837261

frequencies:
no
test_molecule_symmetry:
auto auto auto auto auto auto auto auto auto auto                        c2v  d2h  c2v  c2v  cs   c2v  c2v

alh:
  Al  0.00  0.00  -0.001118
   H  0.00  0.00   1.651118

gradient:
yes
socc:
auto
test_molecule_docc:
-    -    -    -    -    -    -    -    -    -                        -    -    -   5,0,1,2 -  -    -

optimize:
no
docc:
-
fzc:

hcl:
    H     0.0000     0.0000     0.6331
   Cl     0.0000     0.0000    -0.6331

h2o:
  O   -0.0643722169     0.0000000000     0.0000000000
  H    0.5089952746     0.0000000000     0.7540982555
  H    0.5089952746     0.0000000000    -0.7540982555

ch4:
     C     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000    -0.8847967232    -0.6256580847
     H     0.0000000000     0.8847967232    -0.6256580847
     H    -0.8847967232     0.0000000000     0.6256580847
     H     0.8847967232     0.0000000000     0.6256580847

grid:
ultrafine
test_molecule:
h2   lih  beh2 b2h6 nh3  ch4  c2h4 c2h2 h2o  hf                        nah  mgh2 alh  sih2 ph3  h2s  hcl

nh3:
    N    -0.0034916912     0.0850981908     0.0000000000
    H    -0.4697337384    -0.2845917194     0.8068357296
    H    -0.4697337384    -0.2845917194    -0.8068357296
    H     0.9276944781    -0.2863720340    -0.0000000000

mgh2:
  Mg 0.00 0.00  0.00000
  H  0.00 0.00  1.71781
  H  0.00 0.00 -1.71781

h2s:
    S     0.0000     0.0000     0.6043
    H     0.9730     0.0000    -0.2971
    H    -0.9730     0.0000    -0.2971

ph3:
  P    -0.0041     0.5472     0.0000
  H    -0.6045    -0.1814     1.0377
  H    -0.6045    -0.1814    -1.0377
  H     1.1930    -0.1844     0.0000

basis:
6-31G*
nah:
  Na 0 0  0.9571
  H  0 0 -0.9571

restart:
no
test_basis:
6-31G*
beh2:
    Be     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000     0.0000000000     1.3342153178
     H     0.0000000000     0.0000000000    -1.3342153178

method:
HFS
followed:

fzv:

lih:
      Li     0.0000000000     0.0000000000     0.2936148994
       H     0.0000000000     0.0000000000    -1.3419237162

fixed:

test_method:
HFS
label:
dft set test series
b2h6:
     H     1.0369050385     0.0000000000     1.4625096424
     H    -1.0369050385    -0.0000000000     1.4625096424
     B     0.0000000000    -0.0000000000     0.8890284659
     H    -0.0000000000     0.9696027632     0.0000000000
     H    -0.0000000000    -0.9696027632     0.0000000000
     B     0.0000000000    -0.0000000000    -0.8890284659
     H     1.0369050385     0.0000000000    -1.4625096424
     H    -1.0369050385     0.0000000000    -1.4625096424

c2h2:
     H     0.0000000000     0.0000000000     1.6496819172
     C     0.0000000000     0.0000000000     0.5927241884
     C     0.0000000000     0.0000000000    -0.5927241884
     H     0.0000000000     0.0000000000    -1.6496819172

c2h4:
     C     0.0000000000     0.0000000000     0.6584663935
     C     0.0000000000     0.0000000000    -0.6584663935
     H     0.9143341544     0.0000000000    -1.2257013122
     H    -0.9143341544     0.0000000000    -1.2257013122
     H     0.9143341544     0.0000000000     1.2257013122
     H    -0.9143341544     0.0000000000     1.2257013122

state:
1
molecule:
    S     0.0000     0.0000     0.6043
    H     0.9730     0.0000    -0.2971
    H    -0.9730     0.0000    -0.2971

sih2:
 Si  0.00   0.0000  0.02361
  H  0.00  -1.0971 -1.01181
  H  0.00   1.0971 -1.01181

test_grid:
default ultrafine
hf:
     H     0.0000000000     0.0000000000     0.9051021455
     F     0.0000000000     0.0000000000    -0.0058532739

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_hclhfs631gsc2v.in0000644001335200001440000000271010250460743022532 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: dft set test series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.633100000000 ]
    Cl     [     0.000000000000     0.000000000000    -0.633100000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_hclhfs631gsc2v.out0000644001335200001440000002236710250460743022745 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n66
  Start Time: Sun Jan  9 18:52:28 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.69834
      Minimum orthogonalization residual = 0.352311
      docc = [ 5 0 2 2 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    7.1047332436

                      2662 integrals
      iter     1 energy = -455.0240471235 delta = 8.54502e-01
                      2645 integrals
      iter     2 energy = -455.1294270103 delta = 1.16168e-01
                      2662 integrals
      iter     3 energy = -455.1341400409 delta = 2.61409e-02
                      2661 integrals
      iter     4 energy = -455.1342064951 delta = 3.05337e-03
                      2662 integrals
      iter     5 energy = -455.1342075430 delta = 1.92180e-04
                      2662 integrals
      iter     6 energy = -455.1342075433 delta = 6.85636e-06

      HOMO is     2  B1 =  -0.423849
      LUMO is     6  A1 =   0.410170

      total scf energy = -455.1342075433

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            12     1     4     4
        Maximum orthogonalization residual = 4.01831
        Minimum orthogonalization residual = 0.0196808
        The number of electrons in the projected density = 17.9484

  docc = [ 5 0 2 2 ]
  nbasis = 21

  Molecular formula HCl

  MPQC options:
    matrixkit     = 
    filename      = dft_hclhfs631gsc2v
    restart_file  = dft_hclhfs631gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 122628 bytes
  integral cache = 31873676 bytes
  nuclear repulsion energy =    7.1047332436

                 37257 integrals
  Total integration points = 4340
  Integrated electron density error = -0.000004880205
  iter     1 energy = -457.6413486578 delta = 3.77179e-01
                 37214 integrals
  Total integration points = 4340
  Integrated electron density error = 0.000016362835
  iter     2 energy = -457.8567150494 delta = 1.06457e-01
                 37257 integrals
  Total integration points = 11040
  Integrated electron density error = 0.000003823618
  iter     3 energy = -457.8613603043 delta = 5.92916e-02
                 37215 integrals
  Total integration points = 11040
  Integrated electron density error = 0.000005336136
  iter     4 energy = -457.8915447512 delta = 2.89426e-02
                 37257 integrals
  Total integration points = 23070
  Integrated electron density error = 0.000000995406
  iter     5 energy = -457.8916017006 delta = 1.94025e-03
                 37221 integrals
  Total integration points = 23070
  Integrated electron density error = 0.000000995794
  iter     6 energy = -457.8916252156 delta = 7.24725e-04
                 37257 integrals
  Total integration points = 40636
  Integrated electron density error = -0.000000045865
  iter     7 energy = -457.8916221373 delta = 4.29686e-05
                 37209 integrals
  Total integration points = 40636
  Integrated electron density error = -0.000000045865
  iter     8 energy = -457.8916221404 delta = 5.76773e-06
                 37257 integrals
  Total integration points = 40636
  Integrated electron density error = -0.000000045850
  iter     9 energy = -457.8916221406 delta = 1.84998e-06
                 37215 integrals
  Total integration points = 40636
  Integrated electron density error = -0.000000045851
  iter    10 energy = -457.8916221407 delta = 4.00700e-07

  HOMO is     2  B1 =  -0.241738
  LUMO is     6  A1 =   0.030034

  total scf energy = -457.8916221407

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 40636
  Integrated electron density error = -0.000000046286
  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0313974548
       2  Cl  -0.0000000000  -0.0000000000   0.0313974548
Value of the MolecularEnergy: -457.8916221407


  Gradient of the MolecularEnergy:
      1   -0.0313974548

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 1.890965e-09 (1.000000e-08) (computed)
      gradient_accuracy = 1.890965e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: HCl
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000     0.6331000000]
           2    Cl [    0.0000000000     0.0000000000    -0.6331000000]
        }
      )
      Atomic Masses:
          1.00783   34.96885

      Bonds:
        STRE       s1     1.26620    1    2         H-Cl

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 21
      nshell = 7
      nprim  = 21
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    H    0.298324  0.701676
        2   Cl   -0.298324  5.883016  11.403987  0.011321

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 9
      docc = [ 5 0 2 2 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "dft_hclhfs631gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         2.15 2.16
  NAO:                        0.01 0.01
  calc:                       2.04 2.05
    compute gradient:         0.55 0.55
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.55 0.54
        grad:                 0.55 0.54
          integrate:          0.40 0.41
          two-body:           0.08 0.08
            contribution:     0.02 0.02
              start thread:   0.02 0.02
              stop thread:    0.00 0.00
            setup:            0.06 0.05
    vector:                   1.49 1.50
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.02 0.01
      fock:                   1.39 1.41
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            1.24 1.25
        local data:           0.00 0.00
        setup:                0.00 0.01
        start thread:         0.12 0.11
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.10 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00

  End Time: Sun Jan  9 18:52:30 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_hclhfs631gsc2v.qci0000644001335200001440000000713710250460743022710 0ustar  cljanssusersh2:
  H     0.0000000000     0.0000000000     0.3649837261
  H     0.0000000000     0.0000000000    -0.3649837261

frequencies:
no
test_molecule_symmetry:
auto auto auto auto auto auto auto auto auto auto                        c2v  d2h  c2v  c2v  cs   c2v  c2v

alh:
  Al  0.00  0.00  -0.001118
   H  0.00  0.00   1.651118

gradient:
yes
socc:
auto
test_molecule_docc:
-    -    -    -    -    -    -    -    -    -                        -    -    -   5,0,1,2 -  -    -

optimize:
no
docc:
-
fzc:

hcl:
    H     0.0000     0.0000     0.6331
   Cl     0.0000     0.0000    -0.6331

h2o:
  O   -0.0643722169     0.0000000000     0.0000000000
  H    0.5089952746     0.0000000000     0.7540982555
  H    0.5089952746     0.0000000000    -0.7540982555

ch4:
     C     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000    -0.8847967232    -0.6256580847
     H     0.0000000000     0.8847967232    -0.6256580847
     H    -0.8847967232     0.0000000000     0.6256580847
     H     0.8847967232     0.0000000000     0.6256580847

grid:
default
test_molecule:
h2   lih  beh2 b2h6 nh3  ch4  c2h4 c2h2 h2o  hf                        nah  mgh2 alh  sih2 ph3  h2s  hcl

nh3:
    N    -0.0034916912     0.0850981908     0.0000000000
    H    -0.4697337384    -0.2845917194     0.8068357296
    H    -0.4697337384    -0.2845917194    -0.8068357296
    H     0.9276944781    -0.2863720340    -0.0000000000

mgh2:
  Mg 0.00 0.00  0.00000
  H  0.00 0.00  1.71781
  H  0.00 0.00 -1.71781

h2s:
    S     0.0000     0.0000     0.6043
    H     0.9730     0.0000    -0.2971
    H    -0.9730     0.0000    -0.2971

ph3:
  P    -0.0041     0.5472     0.0000
  H    -0.6045    -0.1814     1.0377
  H    -0.6045    -0.1814    -1.0377
  H     1.1930    -0.1844     0.0000

basis:
6-31G*
nah:
  Na 0 0  0.9571
  H  0 0 -0.9571

restart:
no
test_basis:
6-31G*
beh2:
    Be     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000     0.0000000000     1.3342153178
     H     0.0000000000     0.0000000000    -1.3342153178

method:
HFS
followed:

fzv:

lih:
      Li     0.0000000000     0.0000000000     0.2936148994
       H     0.0000000000     0.0000000000    -1.3419237162

fixed:

test_method:
HFS
label:
dft set test series
b2h6:
     H     1.0369050385     0.0000000000     1.4625096424
     H    -1.0369050385    -0.0000000000     1.4625096424
     B     0.0000000000    -0.0000000000     0.8890284659
     H    -0.0000000000     0.9696027632     0.0000000000
     H    -0.0000000000    -0.9696027632     0.0000000000
     B     0.0000000000    -0.0000000000    -0.8890284659
     H     1.0369050385     0.0000000000    -1.4625096424
     H    -1.0369050385     0.0000000000    -1.4625096424

c2h2:
     H     0.0000000000     0.0000000000     1.6496819172
     C     0.0000000000     0.0000000000     0.5927241884
     C     0.0000000000     0.0000000000    -0.5927241884
     H     0.0000000000     0.0000000000    -1.6496819172

c2h4:
     C     0.0000000000     0.0000000000     0.6584663935
     C     0.0000000000     0.0000000000    -0.6584663935
     H     0.9143341544     0.0000000000    -1.2257013122
     H    -0.9143341544     0.0000000000    -1.2257013122
     H     0.9143341544     0.0000000000     1.2257013122
     H    -0.9143341544     0.0000000000     1.2257013122

state:
1
molecule:
    H     0.0000     0.0000     0.6331
   Cl     0.0000     0.0000    -0.6331

sih2:
 Si  0.00   0.0000  0.02361
  H  0.00  -1.0971 -1.01181
  H  0.00   1.0971 -1.01181

test_grid:
default ultrafine
hf:
     H     0.0000000000     0.0000000000     0.9051021455
     F     0.0000000000     0.0000000000    -0.0058532739

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_hclhfsultrafine631gsc2v.in0000644001335200001440000000300410250460743024441 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: dft set test series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.633100000000 ]
    Cl     [     0.000000000000     0.000000000000    -0.633100000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFS"
    integrator: (grid = ultrafine)
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_hclhfsultrafine631gsc2v.out0000644001335200001440000002243010250460743024646 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n66
  Start Time: Sun Jan  9 18:52:30 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.69834
      Minimum orthogonalization residual = 0.352311
      docc = [ 5 0 2 2 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    7.1047332436

                      2662 integrals
      iter     1 energy = -455.0240471235 delta = 8.54502e-01
                      2645 integrals
      iter     2 energy = -455.1294270103 delta = 1.16168e-01
                      2662 integrals
      iter     3 energy = -455.1341400409 delta = 2.61409e-02
                      2661 integrals
      iter     4 energy = -455.1342064951 delta = 3.05337e-03
                      2662 integrals
      iter     5 energy = -455.1342075430 delta = 1.92180e-04
                      2662 integrals
      iter     6 energy = -455.1342075433 delta = 6.85636e-06

      HOMO is     2  B1 =  -0.423849
      LUMO is     6  A1 =   0.410170

      total scf energy = -455.1342075433

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            12     1     4     4
        Maximum orthogonalization residual = 4.01831
        Minimum orthogonalization residual = 0.0196808
        The number of electrons in the projected density = 17.9484

  docc = [ 5 0 2 2 ]
  nbasis = 21

  Molecular formula HCl

  MPQC options:
    matrixkit     = 
    filename      = dft_hclhfsultrafine631gsc2v
    restart_file  = dft_hclhfsultrafine631gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 122628 bytes
  integral cache = 31873676 bytes
  nuclear repulsion energy =    7.1047332436

                 37257 integrals
  Total integration points = 4340
  Integrated electron density error = -0.000004880205
  iter     1 energy = -457.6413486578 delta = 3.77179e-01
                 37214 integrals
  Total integration points = 4340
  Integrated electron density error = 0.000016362835
  iter     2 energy = -457.8567150494 delta = 1.06457e-01
                 37257 integrals
  Total integration points = 11040
  Integrated electron density error = 0.000003823618
  iter     3 energy = -457.8613603043 delta = 5.92916e-02
                 37215 integrals
  Total integration points = 11040
  Integrated electron density error = 0.000005336136
  iter     4 energy = -457.8915447512 delta = 2.89426e-02
                 37257 integrals
  Total integration points = 23070
  Integrated electron density error = 0.000000995406
  iter     5 energy = -457.8916017006 delta = 1.94025e-03
                 37221 integrals
  Total integration points = 23070
  Integrated electron density error = 0.000000995794
  iter     6 energy = -457.8916252156 delta = 7.24725e-04
                 37257 integrals
  Total integration points = 99472
  Integrated electron density error = -0.000000002335
  iter     7 energy = -457.8916221370 delta = 4.29686e-05
                 37209 integrals
  Total integration points = 99472
  Integrated electron density error = -0.000000002335
  iter     8 energy = -457.8916221400 delta = 5.76873e-06
                 37257 integrals
  Total integration points = 244840
  Integrated electron density error = 0.000000000249
  iter     9 energy = -457.8916221414 delta = 1.85441e-06
                 37215 integrals
  Total integration points = 244840
  Integrated electron density error = 0.000000000248
  iter    10 energy = -457.8916221414 delta = 4.02011e-07

  HOMO is     2  B2 =  -0.241738
  LUMO is     6  A1 =   0.030034

  total scf energy = -457.8916221414

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 244840
  Integrated electron density error = -0.000000000014
  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0313964237
       2  Cl  -0.0000000000  -0.0000000000   0.0313964237
Value of the MolecularEnergy: -457.8916221414


  Gradient of the MolecularEnergy:
      1   -0.0313964237

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 1.766910e-09 (1.000000e-08) (computed)
      gradient_accuracy = 1.766910e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: HCl
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000     0.6331000000]
           2    Cl [    0.0000000000     0.0000000000    -0.6331000000]
        }
      )
      Atomic Masses:
          1.00783   34.96885

      Bonds:
        STRE       s1     1.26620    1    2         H-Cl

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 21
      nshell = 7
      nprim  = 21
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    H    0.298324  0.701676
        2   Cl   -0.298324  5.883016  11.403987  0.011321

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 9
      docc = [ 5 0 2 2 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned ultrafine grid employed
  The following keywords in "dft_hclhfsultrafine631gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         7.07 7.06
  NAO:                        0.01 0.01
  calc:                       6.95 6.95
    compute gradient:         2.73 2.73
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  2.72 2.72
        grad:                 2.72 2.72
          integrate:          2.58 2.58
          two-body:           0.08 0.08
            contribution:     0.03 0.02
              start thread:   0.03 0.02
              stop thread:    0.00 0.00
            setup:            0.05 0.05
    vector:                   4.22 4.22
      density:                0.00 0.00
      evals:                  0.02 0.01
      extrap:                 0.03 0.01
      fock:                   4.11 4.14
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            3.97 3.98
        local data:           0.00 0.00
        setup:                0.00 0.01
        start thread:         0.11 0.10
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.11 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:52:37 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_hclhfsultrafine631gsc2v.qci0000644001335200001440000000714110250460743024615 0ustar  cljanssusersh2:
  H     0.0000000000     0.0000000000     0.3649837261
  H     0.0000000000     0.0000000000    -0.3649837261

frequencies:
no
test_molecule_symmetry:
auto auto auto auto auto auto auto auto auto auto                        c2v  d2h  c2v  c2v  cs   c2v  c2v

alh:
  Al  0.00  0.00  -0.001118
   H  0.00  0.00   1.651118

gradient:
yes
socc:
auto
test_molecule_docc:
-    -    -    -    -    -    -    -    -    -                        -    -    -   5,0,1,2 -  -    -

optimize:
no
docc:
-
fzc:

hcl:
    H     0.0000     0.0000     0.6331
   Cl     0.0000     0.0000    -0.6331

h2o:
  O   -0.0643722169     0.0000000000     0.0000000000
  H    0.5089952746     0.0000000000     0.7540982555
  H    0.5089952746     0.0000000000    -0.7540982555

ch4:
     C     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000    -0.8847967232    -0.6256580847
     H     0.0000000000     0.8847967232    -0.6256580847
     H    -0.8847967232     0.0000000000     0.6256580847
     H     0.8847967232     0.0000000000     0.6256580847

grid:
ultrafine
test_molecule:
h2   lih  beh2 b2h6 nh3  ch4  c2h4 c2h2 h2o  hf                        nah  mgh2 alh  sih2 ph3  h2s  hcl

nh3:
    N    -0.0034916912     0.0850981908     0.0000000000
    H    -0.4697337384    -0.2845917194     0.8068357296
    H    -0.4697337384    -0.2845917194    -0.8068357296
    H     0.9276944781    -0.2863720340    -0.0000000000

mgh2:
  Mg 0.00 0.00  0.00000
  H  0.00 0.00  1.71781
  H  0.00 0.00 -1.71781

h2s:
    S     0.0000     0.0000     0.6043
    H     0.9730     0.0000    -0.2971
    H    -0.9730     0.0000    -0.2971

ph3:
  P    -0.0041     0.5472     0.0000
  H    -0.6045    -0.1814     1.0377
  H    -0.6045    -0.1814    -1.0377
  H     1.1930    -0.1844     0.0000

basis:
6-31G*
nah:
  Na 0 0  0.9571
  H  0 0 -0.9571

restart:
no
test_basis:
6-31G*
beh2:
    Be     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000     0.0000000000     1.3342153178
     H     0.0000000000     0.0000000000    -1.3342153178

method:
HFS
followed:

fzv:

lih:
      Li     0.0000000000     0.0000000000     0.2936148994
       H     0.0000000000     0.0000000000    -1.3419237162

fixed:

test_method:
HFS
label:
dft set test series
b2h6:
     H     1.0369050385     0.0000000000     1.4625096424
     H    -1.0369050385    -0.0000000000     1.4625096424
     B     0.0000000000    -0.0000000000     0.8890284659
     H    -0.0000000000     0.9696027632     0.0000000000
     H    -0.0000000000    -0.9696027632     0.0000000000
     B     0.0000000000    -0.0000000000    -0.8890284659
     H     1.0369050385     0.0000000000    -1.4625096424
     H    -1.0369050385     0.0000000000    -1.4625096424

c2h2:
     H     0.0000000000     0.0000000000     1.6496819172
     C     0.0000000000     0.0000000000     0.5927241884
     C     0.0000000000     0.0000000000    -0.5927241884
     H     0.0000000000     0.0000000000    -1.6496819172

c2h4:
     C     0.0000000000     0.0000000000     0.6584663935
     C     0.0000000000     0.0000000000    -0.6584663935
     H     0.9143341544     0.0000000000    -1.2257013122
     H    -0.9143341544     0.0000000000    -1.2257013122
     H     0.9143341544     0.0000000000     1.2257013122
     H    -0.9143341544     0.0000000000     1.2257013122

state:
1
molecule:
    H     0.0000     0.0000     0.6331
   Cl     0.0000     0.0000    -0.6331

sih2:
 Si  0.00   0.0000  0.02361
  H  0.00  -1.0971 -1.01181
  H  0.00   1.0971 -1.01181

test_grid:
default ultrafine
hf:
     H     0.0000000000     0.0000000000     0.9051021455
     F     0.0000000000     0.0000000000    -0.0058532739

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_hfhfs631gsauto.in0000644001335200001440000000271110250460743022640 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: dft set test series
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.905102145500 ]
     F     [     0.000000000000     0.000000000000    -0.005853273900 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_hfhfs631gsauto.out0000644001335200001440000002242510250460743023045 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:53:25 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Molecule: setting point group to c2v

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.62215
      Minimum orthogonalization residual = 0.408879
      docc = [ 3 0 1 1 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    5.2281320683

                       510 integrals
      iter     1 energy =  -98.3323666249 delta = 9.32803e-01
                       510 integrals
      iter     2 energy =  -98.5516580925 delta = 2.08890e-01
                       510 integrals
      iter     3 energy =  -98.5697909526 delta = 7.27768e-02
                       510 integrals
      iter     4 energy =  -98.5700439794 delta = 8.55352e-03
                       510 integrals
      iter     5 energy =  -98.5700452701 delta = 4.69670e-04
                       510 integrals
      iter     6 energy =  -98.5700452711 delta = 1.83167e-05

      HOMO is     1  B1 =  -0.464367
      LUMO is     4  A1 =   0.635372

      total scf energy =  -98.5700452711

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            10     1     3     3
        Maximum orthogonalization residual = 3.95251
        Minimum orthogonalization residual = 0.0121198
        The number of electrons in the projected density = 9.93804

  docc = [ 3 0 1 1 ]
  nbasis = 17

  Molecular formula HF

  MPQC options:
    matrixkit     = 
    filename      = dft_hfhfs631gsauto
    restart_file  = dft_hfhfs631gsauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 110517 bytes
  integral cache = 31887035 bytes
  nuclear repulsion energy =    5.2281320683

                 17913 integrals
  Total integration points = 2706
  Integrated electron density error = -0.000306204532
  iter     1 energy =  -98.8326401904 delta = 2.51436e-01
                 17913 integrals
  Total integration points = 2706
  Integrated electron density error = -0.000246947863
  iter     2 energy =  -98.8859384876 delta = 1.41206e-01
                 17913 integrals
  Total integration points = 7602
  Integrated electron density error = -0.000002090171
  iter     3 energy =  -98.9456668411 delta = 8.72049e-02
                 17913 integrals
  Total integration points = 7602
  Integrated electron density error = -0.000004653787
  iter     4 energy =  -99.0605969588 delta = 3.67397e-02
                 17913 integrals
  Total integration points = 30890
  Integrated electron density error = 0.000000012792
  iter     5 energy =  -99.0606359373 delta = 7.45902e-04
                 17913 integrals
  Total integration points = 30890
  Integrated electron density error = 0.000000012762
  iter     6 energy =  -99.0606362901 delta = 1.11370e-04
                 17913 integrals
  Total integration points = 30890
  Integrated electron density error = 0.000000013054
  iter     7 energy =  -99.0606365429 delta = 5.98090e-05
                 17913 integrals
  Total integration points = 30890
  Integrated electron density error = 0.000000013063
  iter     8 energy =  -99.0606365432 delta = 2.92167e-06
                 17913 integrals
  Total integration points = 30890
  Integrated electron density error = 0.000000013063
  iter     9 energy =  -99.0606365432 delta = 4.71117e-07
                 17913 integrals
  Total integration points = 30890
  Integrated electron density error = 0.000000013064
  iter    10 energy =  -99.0606365432 delta = 2.23392e-08

  HOMO is     1  B1 =  -0.248711
  LUMO is     4  A1 =   0.087316

  total scf energy =  -99.0606365432

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 30890
  Integrated electron density error = 0.000000012699
  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0471646255
       2   F  -0.0000000000  -0.0000000000   0.0471646255
Value of the MolecularEnergy:  -99.0606365432


  Gradient of the MolecularEnergy:
      1   -0.0471646255

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 1.724010e-10 (1.000000e-08) (computed)
      gradient_accuracy = 1.724010e-08 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: HF
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000     0.8650655262]
           2     F [    0.0000000000     0.0000000000    -0.0458898932]
        }
      )
      Atomic Masses:
          1.00783   18.99840

      Bonds:
        STRE       s1     0.91096    1    2         H-F

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 17
      nshell = 6
      nprim  = 15
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    H    0.532875  0.467125
        2    F   -0.532875  3.908028  5.617380  0.007466

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "dft_hfhfs631gsauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         1.48 1.48
  NAO:                        0.01 0.01
  calc:                       1.38 1.39
    compute gradient:         0.33 0.33
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.32 0.32
        grad:                 0.32 0.32
          integrate:          0.27 0.27
          two-body:           0.02 0.02
            contribution:     0.01 0.01
              start thread:   0.01 0.01
              stop thread:    0.00 0.00
            setup:            0.01 0.01
    vector:                   1.05 1.06
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   1.02 1.00
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            0.96 0.94
        local data:           0.00 0.00
        setup:                0.02 0.01
        start thread:         0.00 0.01
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.09 0.09
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:53:27 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_hfhfs631gsauto.qci0000644001335200001440000000720610250460743023012 0ustar  cljanssusersh2:
  H     0.0000000000     0.0000000000     0.3649837261
  H     0.0000000000     0.0000000000    -0.3649837261

frequencies:
no
test_molecule_symmetry:
auto auto auto auto auto auto auto auto auto auto                        c2v  d2h  c2v  c2v  cs   c2v  c2v

alh:
  Al  0.00  0.00  -0.001118
   H  0.00  0.00   1.651118

gradient:
yes
socc:
auto
test_molecule_docc:
-    -    -    -    -    -    -    -    -    -                        -    -    -   5,0,1,2 -  -    -

optimize:
no
docc:
-
fzc:

hcl:
    H     0.0000     0.0000     0.6331
   Cl     0.0000     0.0000    -0.6331

h2o:
  O   -0.0643722169     0.0000000000     0.0000000000
  H    0.5089952746     0.0000000000     0.7540982555
  H    0.5089952746     0.0000000000    -0.7540982555

ch4:
     C     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000    -0.8847967232    -0.6256580847
     H     0.0000000000     0.8847967232    -0.6256580847
     H    -0.8847967232     0.0000000000     0.6256580847
     H     0.8847967232     0.0000000000     0.6256580847

grid:
default
test_molecule:
h2   lih  beh2 b2h6 nh3  ch4  c2h4 c2h2 h2o  hf                        nah  mgh2 alh  sih2 ph3  h2s  hcl

nh3:
    N    -0.0034916912     0.0850981908     0.0000000000
    H    -0.4697337384    -0.2845917194     0.8068357296
    H    -0.4697337384    -0.2845917194    -0.8068357296
    H     0.9276944781    -0.2863720340    -0.0000000000

mgh2:
  Mg 0.00 0.00  0.00000
  H  0.00 0.00  1.71781
  H  0.00 0.00 -1.71781

h2s:
    S     0.0000     0.0000     0.6043
    H     0.9730     0.0000    -0.2971
    H    -0.9730     0.0000    -0.2971

ph3:
  P    -0.0041     0.5472     0.0000
  H    -0.6045    -0.1814     1.0377
  H    -0.6045    -0.1814    -1.0377
  H     1.1930    -0.1844     0.0000

basis:
6-31G*
nah:
  Na 0 0  0.9571
  H  0 0 -0.9571

restart:
no
test_basis:
6-31G*
beh2:
    Be     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000     0.0000000000     1.3342153178
     H     0.0000000000     0.0000000000    -1.3342153178

method:
HFS
followed:

fzv:

lih:
      Li     0.0000000000     0.0000000000     0.2936148994
       H     0.0000000000     0.0000000000    -1.3419237162

fixed:

test_method:
HFS
label:
dft set test series
b2h6:
     H     1.0369050385     0.0000000000     1.4625096424
     H    -1.0369050385    -0.0000000000     1.4625096424
     B     0.0000000000    -0.0000000000     0.8890284659
     H    -0.0000000000     0.9696027632     0.0000000000
     H    -0.0000000000    -0.9696027632     0.0000000000
     B     0.0000000000    -0.0000000000    -0.8890284659
     H     1.0369050385     0.0000000000    -1.4625096424
     H    -1.0369050385     0.0000000000    -1.4625096424

c2h2:
     H     0.0000000000     0.0000000000     1.6496819172
     C     0.0000000000     0.0000000000     0.5927241884
     C     0.0000000000     0.0000000000    -0.5927241884
     H     0.0000000000     0.0000000000    -1.6496819172

c2h4:
     C     0.0000000000     0.0000000000     0.6584663935
     C     0.0000000000     0.0000000000    -0.6584663935
     H     0.9143341544     0.0000000000    -1.2257013122
     H    -0.9143341544     0.0000000000    -1.2257013122
     H     0.9143341544     0.0000000000     1.2257013122
     H    -0.9143341544     0.0000000000     1.2257013122

state:
1
molecule:
     H     0.0000000000     0.0000000000     0.9051021455
     F     0.0000000000     0.0000000000    -0.0058532739

sih2:
 Si  0.00   0.0000  0.02361
  H  0.00  -1.0971 -1.01181
  H  0.00   1.0971 -1.01181

test_grid:
default ultrafine
hf:
     H     0.0000000000     0.0000000000     0.9051021455
     F     0.0000000000     0.0000000000    -0.0058532739

checkpoint:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_hfhfsultrafine631gsauto.in0000644001335200001440000000300510250460743024547 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: dft set test series
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.905102145500 ]
     F     [     0.000000000000     0.000000000000    -0.005853273900 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFS"
    integrator: (grid = ultrafine)
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_hfhfsultrafine631gsauto.out0000644001335200001440000002247610250460743024765 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n86
  Start Time: Sun Jan  9 18:51:01 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Molecule: setting point group to c2v

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.62215
      Minimum orthogonalization residual = 0.408879
      docc = [ 3 0 1 1 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    5.2281320683

                       510 integrals
      iter     1 energy =  -98.3323666249 delta = 9.32803e-01
                       510 integrals
      iter     2 energy =  -98.5516580925 delta = 2.08890e-01
                       510 integrals
      iter     3 energy =  -98.5697909526 delta = 7.27768e-02
                       510 integrals
      iter     4 energy =  -98.5700439794 delta = 8.55352e-03
                       510 integrals
      iter     5 energy =  -98.5700452701 delta = 4.69670e-04
                       510 integrals
      iter     6 energy =  -98.5700452711 delta = 1.83167e-05

      HOMO is     1  B1 =  -0.464367
      LUMO is     4  A1 =   0.635372

      total scf energy =  -98.5700452711

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            10     1     3     3
        Maximum orthogonalization residual = 3.95251
        Minimum orthogonalization residual = 0.0121198
        The number of electrons in the projected density = 9.93804

  docc = [ 3 0 1 1 ]
  nbasis = 17

  Molecular formula HF

  MPQC options:
    matrixkit     = 
    filename      = dft_hfhfsultrafine631gsauto
    restart_file  = dft_hfhfsultrafine631gsauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 110517 bytes
  integral cache = 31887035 bytes
  nuclear repulsion energy =    5.2281320683

                 17913 integrals
  Total integration points = 2706
  Integrated electron density error = -0.000306204532
  iter     1 energy =  -98.8326401904 delta = 2.51436e-01
                 17913 integrals
  Total integration points = 2706
  Integrated electron density error = -0.000246947863
  iter     2 energy =  -98.8859384876 delta = 1.41206e-01
                 17913 integrals
  Total integration points = 7602
  Integrated electron density error = -0.000002090171
  iter     3 energy =  -98.9456668411 delta = 8.72049e-02
                 17913 integrals
  Total integration points = 7602
  Integrated electron density error = -0.000004653787
  iter     4 energy =  -99.0605969588 delta = 3.67397e-02
                 17913 integrals
  Total integration points = 30890
  Integrated electron density error = 0.000000012792
  iter     5 energy =  -99.0606359373 delta = 7.45902e-04
                 17913 integrals
  Total integration points = 30890
  Integrated electron density error = 0.000000012762
  iter     6 energy =  -99.0606362901 delta = 1.11370e-04
                 17913 integrals
  Total integration points = 80162
  Integrated electron density error = -0.000000039448
  iter     7 energy =  -99.0606353747 delta = 5.98090e-05
                 17913 integrals
  Total integration points = 204318
  Integrated electron density error = -0.000000001262
  iter     8 energy =  -99.0606356542 delta = 2.87468e-06
                 17913 integrals
  Total integration points = 204318
  Integrated electron density error = -0.000000001262
  iter     9 energy =  -99.0606356542 delta = 4.45371e-07
                 17913 integrals
  Total integration points = 204318
  Integrated electron density error = -0.000000001262
  iter    10 energy =  -99.0606356542 delta = 2.08952e-08

  HOMO is     1  B2 =  -0.248711
  LUMO is     4  A1 =   0.087315

  total scf energy =  -99.0606356542

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 204318
  Integrated electron density error = -0.000000001607
  Total Gradient:
       1   H  -0.0000000000  -0.0000000000  -0.0471611246
       2   F   0.0000000000   0.0000000000   0.0471611246
Value of the MolecularEnergy:  -99.0606356542


  Gradient of the MolecularEnergy:
      1   -0.0471611246

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 1.718677e-09 (1.000000e-08) (computed)
      gradient_accuracy = 1.718677e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: HF
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000     0.8650655262]
           2     F [    0.0000000000     0.0000000000    -0.0458898932]
        }
      )
      Atomic Masses:
          1.00783   18.99840

      Bonds:
        STRE       s1     0.91096    1    2         H-F

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 17
      nshell = 6
      nprim  = 15
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    H    0.532875  0.467125
        2    F   -0.532875  3.908028  5.617380  0.007466

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned ultrafine grid employed
  The following keywords in "dft_hfhfsultrafine631gsauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         6.13 6.14
  NAO:                        0.01 0.01
  calc:                       6.03 6.04
    compute gradient:         1.90 1.90
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  1.89 1.89
        grad:                 1.89 1.89
          integrate:          1.84 1.84
          two-body:           0.02 0.02
            contribution:     0.01 0.01
              start thread:   0.01 0.01
              stop thread:    0.00 0.00
            setup:            0.01 0.01
    vector:                   4.13 4.14
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   4.07 4.08
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            4.00 4.02
        local data:           0.00 0.00
        setup:                0.03 0.01
        start thread:         0.02 0.01
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.09 0.09
    vector:                   0.02 0.02
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:51:07 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_hfhfsultrafine631gsauto.qci0000644001335200001440000000721010250460743024717 0ustar  cljanssusersh2:
  H     0.0000000000     0.0000000000     0.3649837261
  H     0.0000000000     0.0000000000    -0.3649837261

frequencies:
no
test_molecule_symmetry:
auto auto auto auto auto auto auto auto auto auto                        c2v  d2h  c2v  c2v  cs   c2v  c2v

alh:
  Al  0.00  0.00  -0.001118
   H  0.00  0.00   1.651118

gradient:
yes
socc:
auto
test_molecule_docc:
-    -    -    -    -    -    -    -    -    -                        -    -    -   5,0,1,2 -  -    -

optimize:
no
docc:
-
fzc:

hcl:
    H     0.0000     0.0000     0.6331
   Cl     0.0000     0.0000    -0.6331

h2o:
  O   -0.0643722169     0.0000000000     0.0000000000
  H    0.5089952746     0.0000000000     0.7540982555
  H    0.5089952746     0.0000000000    -0.7540982555

ch4:
     C     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000    -0.8847967232    -0.6256580847
     H     0.0000000000     0.8847967232    -0.6256580847
     H    -0.8847967232     0.0000000000     0.6256580847
     H     0.8847967232     0.0000000000     0.6256580847

grid:
ultrafine
test_molecule:
h2   lih  beh2 b2h6 nh3  ch4  c2h4 c2h2 h2o  hf                        nah  mgh2 alh  sih2 ph3  h2s  hcl

nh3:
    N    -0.0034916912     0.0850981908     0.0000000000
    H    -0.4697337384    -0.2845917194     0.8068357296
    H    -0.4697337384    -0.2845917194    -0.8068357296
    H     0.9276944781    -0.2863720340    -0.0000000000

mgh2:
  Mg 0.00 0.00  0.00000
  H  0.00 0.00  1.71781
  H  0.00 0.00 -1.71781

h2s:
    S     0.0000     0.0000     0.6043
    H     0.9730     0.0000    -0.2971
    H    -0.9730     0.0000    -0.2971

ph3:
  P    -0.0041     0.5472     0.0000
  H    -0.6045    -0.1814     1.0377
  H    -0.6045    -0.1814    -1.0377
  H     1.1930    -0.1844     0.0000

basis:
6-31G*
nah:
  Na 0 0  0.9571
  H  0 0 -0.9571

restart:
no
test_basis:
6-31G*
beh2:
    Be     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000     0.0000000000     1.3342153178
     H     0.0000000000     0.0000000000    -1.3342153178

method:
HFS
followed:

fzv:

lih:
      Li     0.0000000000     0.0000000000     0.2936148994
       H     0.0000000000     0.0000000000    -1.3419237162

fixed:

test_method:
HFS
label:
dft set test series
b2h6:
     H     1.0369050385     0.0000000000     1.4625096424
     H    -1.0369050385    -0.0000000000     1.4625096424
     B     0.0000000000    -0.0000000000     0.8890284659
     H    -0.0000000000     0.9696027632     0.0000000000
     H    -0.0000000000    -0.9696027632     0.0000000000
     B     0.0000000000    -0.0000000000    -0.8890284659
     H     1.0369050385     0.0000000000    -1.4625096424
     H    -1.0369050385     0.0000000000    -1.4625096424

c2h2:
     H     0.0000000000     0.0000000000     1.6496819172
     C     0.0000000000     0.0000000000     0.5927241884
     C     0.0000000000     0.0000000000    -0.5927241884
     H     0.0000000000     0.0000000000    -1.6496819172

c2h4:
     C     0.0000000000     0.0000000000     0.6584663935
     C     0.0000000000     0.0000000000    -0.6584663935
     H     0.9143341544     0.0000000000    -1.2257013122
     H    -0.9143341544     0.0000000000    -1.2257013122
     H     0.9143341544     0.0000000000     1.2257013122
     H    -0.9143341544     0.0000000000     1.2257013122

state:
1
molecule:
     H     0.0000000000     0.0000000000     0.9051021455
     F     0.0000000000     0.0000000000    -0.0058532739

sih2:
 Si  0.00   0.0000  0.02361
  H  0.00  -1.0971 -1.01181
  H  0.00   1.0971 -1.01181

test_grid:
default ultrafine
hf:
     H     0.0000000000     0.0000000000     0.9051021455
     F     0.0000000000     0.0000000000    -0.0058532739

checkpoint:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_lihhfs631gsauto.in0000644001335200001440000000271110250460743023017 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: dft set test series
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
    Li     [     0.000000000000     0.000000000000     0.293614899400 ]
     H     [     0.000000000000     0.000000000000    -1.341923716200 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_lihhfs631gsauto.out0000644001335200001440000002306110250460743023221 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n101
  Start Time: Sun Jan  9 18:51:26 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Molecule: setting point group to c2v

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.67191
      Minimum orthogonalization residual = 0.356984
      docc = [ 2 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    0.9706476704

                       510 integrals
      iter     1 energy =   -7.8058472835 delta = 4.74432e-01
                       510 integrals
      iter     2 energy =   -7.8562449250 delta = 6.38444e-02
                       510 integrals
      iter     3 energy =   -7.8595999418 delta = 2.52933e-02
                       510 integrals
      iter     4 energy =   -7.8604563739 delta = 1.77875e-02
                       510 integrals
      iter     5 energy =   -7.8605097017 delta = 5.66365e-03
                       510 integrals
      iter     6 energy =   -7.8605097763 delta = 2.25414e-04
                       510 integrals
      iter     7 energy =   -7.8605097782 delta = 2.98388e-05

      HOMO is     2  A1 =  -0.282221
      LUMO is     3  A1 =   0.077885

      total scf energy =   -7.8605097782

      Projecting the guess density.

        The number of electrons in the guess density = 4
        Using symmetric orthogonalization.
        n(basis):            10     1     3     3
        Maximum orthogonalization residual = 4.04429
        Minimum orthogonalization residual = 0.00686193
        The number of electrons in the projected density = 3.98713

  docc = [ 2 0 0 0 ]
  nbasis = 17

  Molecular formula HLi

  MPQC options:
    matrixkit     = 
    filename      = dft_lihhfs631gsauto
    restart_file  = dft_lihhfs631gsauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 110517 bytes
  integral cache = 31887035 bytes
  nuclear repulsion energy =    0.9706476704

                 17913 integrals
  Total integration points = 2706
  Integrated electron density error = 0.000418191973
  iter     1 energy =   -7.6782940212 delta = 1.79139e-01
                 17913 integrals
  Total integration points = 7602
  Integrated electron density error = -0.000137440697
  iter     2 energy =   -7.6907846275 delta = 7.69474e-02
                 17913 integrals
  Total integration points = 7602
  Integrated electron density error = -0.000171556213
  iter     3 energy =   -7.6896153533 delta = 2.68086e-02
                 17913 integrals
  Total integration points = 7602
  Integrated electron density error = -0.000158570821
  iter     4 energy =   -7.6962336961 delta = 1.17444e-02
                 17913 integrals
  Total integration points = 16558
  Integrated electron density error = 0.000017920445
  iter     5 energy =   -7.6962933798 delta = 1.64268e-03
                 17913 integrals
  Total integration points = 16558
  Integrated electron density error = 0.000017978497
  iter     6 energy =   -7.6962948321 delta = 2.41495e-04
                 17913 integrals
  Total integration points = 30890
  Integrated electron density error = 0.000005393482
  iter     7 energy =   -7.6962943432 delta = 2.19795e-05
                 17913 integrals
  Total integration points = 30890
  Integrated electron density error = 0.000005393651
  iter     8 energy =   -7.6962943437 delta = 2.94583e-06
                 17913 integrals
  Total integration points = 30890
  Integrated electron density error = 0.000005394179
  iter     9 energy =   -7.6962943444 delta = 4.35079e-06
                 17913 integrals
  Total integration points = 30890
  Integrated electron density error = 0.000005394217
  iter    10 energy =   -7.6962943444 delta = 2.60286e-07
                 17913 integrals
  Total integration points = 30890
  Integrated electron density error = 0.000005394217
  iter    11 energy =   -7.6962943444 delta = 4.96064e-08

  HOMO is     2  A1 =  -0.127419
  LUMO is     3  A1 =  -0.036555

  total scf energy =   -7.6962943444

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 30890
  Integrated electron density error = 0.000005393532
  Total Gradient:
       1  Li   0.0000000000   0.0000000000  -0.0051609598
       2   H  -0.0000000000  -0.0000000000   0.0051609598
Value of the MolecularEnergy:   -7.6962943444


  Gradient of the MolecularEnergy:
      1   -0.0051609598

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 9.898437e-09 (1.000000e-08) (computed)
      gradient_accuracy = 9.898437e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: HLi
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1    Li [    0.0000000000     0.0000000000     0.2054301825]
           2     H [    0.0000000000     0.0000000000    -1.4301084331]
        }
      )
      Atomic Masses:
          7.01600    1.00783

      Bonds:
        STRE       s1     1.63554    1    2         Li-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 17
      nshell = 6
      nprim  = 15
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1   Li    0.573977  2.390453  0.035382  0.000188
        2    H   -0.573977  1.573977

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 2
      docc = [ 2 0 0 0 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "dft_lihhfs631gsauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         2.10 2.09
  NAO:                        0.01 0.01
  calc:                       2.00 1.99
    compute gradient:         0.61 0.60
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.60 0.60
        grad:                 0.60 0.60
          integrate:          0.28 0.28
          two-body:           0.02 0.02
            contribution:     0.01 0.01
              start thread:   0.01 0.01
              stop thread:    0.00 0.00
            setup:            0.01 0.01
    vector:                   1.39 1.39
      density:                0.01 0.00
      evals:                  0.01 0.01
      extrap:                 0.02 0.01
      fock:                   1.03 1.06
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            0.99 1.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        start thread:         0.01 0.01
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.09 0.09
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:51:28 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_lihhfs631gsauto.qci0000644001335200001440000000721210250460743023166 0ustar  cljanssusersh2:
  H     0.0000000000     0.0000000000     0.3649837261
  H     0.0000000000     0.0000000000    -0.3649837261

frequencies:
no
test_molecule_symmetry:
auto auto auto auto auto auto auto auto auto auto                        c2v  d2h  c2v  c2v  cs   c2v  c2v

alh:
  Al  0.00  0.00  -0.001118
   H  0.00  0.00   1.651118

gradient:
yes
socc:
auto
test_molecule_docc:
-    -    -    -    -    -    -    -    -    -                        -    -    -   5,0,1,2 -  -    -

optimize:
no
docc:
-
fzc:

hcl:
    H     0.0000     0.0000     0.6331
   Cl     0.0000     0.0000    -0.6331

h2o:
  O   -0.0643722169     0.0000000000     0.0000000000
  H    0.5089952746     0.0000000000     0.7540982555
  H    0.5089952746     0.0000000000    -0.7540982555

ch4:
     C     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000    -0.8847967232    -0.6256580847
     H     0.0000000000     0.8847967232    -0.6256580847
     H    -0.8847967232     0.0000000000     0.6256580847
     H     0.8847967232     0.0000000000     0.6256580847

grid:
default
test_molecule:
h2   lih  beh2 b2h6 nh3  ch4  c2h4 c2h2 h2o  hf                        nah  mgh2 alh  sih2 ph3  h2s  hcl

nh3:
    N    -0.0034916912     0.0850981908     0.0000000000
    H    -0.4697337384    -0.2845917194     0.8068357296
    H    -0.4697337384    -0.2845917194    -0.8068357296
    H     0.9276944781    -0.2863720340    -0.0000000000

mgh2:
  Mg 0.00 0.00  0.00000
  H  0.00 0.00  1.71781
  H  0.00 0.00 -1.71781

h2s:
    S     0.0000     0.0000     0.6043
    H     0.9730     0.0000    -0.2971
    H    -0.9730     0.0000    -0.2971

ph3:
  P    -0.0041     0.5472     0.0000
  H    -0.6045    -0.1814     1.0377
  H    -0.6045    -0.1814    -1.0377
  H     1.1930    -0.1844     0.0000

basis:
6-31G*
nah:
  Na 0 0  0.9571
  H  0 0 -0.9571

restart:
no
test_basis:
6-31G*
beh2:
    Be     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000     0.0000000000     1.3342153178
     H     0.0000000000     0.0000000000    -1.3342153178

method:
HFS
followed:

fzv:

lih:
      Li     0.0000000000     0.0000000000     0.2936148994
       H     0.0000000000     0.0000000000    -1.3419237162

fixed:

test_method:
HFS
label:
dft set test series
b2h6:
     H     1.0369050385     0.0000000000     1.4625096424
     H    -1.0369050385    -0.0000000000     1.4625096424
     B     0.0000000000    -0.0000000000     0.8890284659
     H    -0.0000000000     0.9696027632     0.0000000000
     H    -0.0000000000    -0.9696027632     0.0000000000
     B     0.0000000000    -0.0000000000    -0.8890284659
     H     1.0369050385     0.0000000000    -1.4625096424
     H    -1.0369050385     0.0000000000    -1.4625096424

c2h2:
     H     0.0000000000     0.0000000000     1.6496819172
     C     0.0000000000     0.0000000000     0.5927241884
     C     0.0000000000     0.0000000000    -0.5927241884
     H     0.0000000000     0.0000000000    -1.6496819172

c2h4:
     C     0.0000000000     0.0000000000     0.6584663935
     C     0.0000000000     0.0000000000    -0.6584663935
     H     0.9143341544     0.0000000000    -1.2257013122
     H    -0.9143341544     0.0000000000    -1.2257013122
     H     0.9143341544     0.0000000000     1.2257013122
     H    -0.9143341544     0.0000000000     1.2257013122

state:
1
molecule:
      Li     0.0000000000     0.0000000000     0.2936148994
       H     0.0000000000     0.0000000000    -1.3419237162

sih2:
 Si  0.00   0.0000  0.02361
  H  0.00  -1.0971 -1.01181
  H  0.00   1.0971 -1.01181

test_grid:
default ultrafine
hf:
     H     0.0000000000     0.0000000000     0.9051021455
     F     0.0000000000     0.0000000000    -0.0058532739

checkpoint:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_lihhfsultrafine631gsauto.in0000644001335200001440000000300510250460743024726 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: dft set test series
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
    Li     [     0.000000000000     0.000000000000     0.293614899400 ]
     H     [     0.000000000000     0.000000000000    -1.341923716200 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFS"
    integrator: (grid = ultrafine)
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_lihhfsultrafine631gsauto.out0000644001335200001440000002341210250460743025133 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:53:27 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Molecule: setting point group to c2v

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.67191
      Minimum orthogonalization residual = 0.356984
      docc = [ 2 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    0.9706476704

                       510 integrals
      iter     1 energy =   -7.8058472835 delta = 4.74432e-01
                       510 integrals
      iter     2 energy =   -7.8562449250 delta = 6.38444e-02
                       510 integrals
      iter     3 energy =   -7.8595999418 delta = 2.52933e-02
                       510 integrals
      iter     4 energy =   -7.8604563739 delta = 1.77875e-02
                       510 integrals
      iter     5 energy =   -7.8605097017 delta = 5.66365e-03
                       510 integrals
      iter     6 energy =   -7.8605097763 delta = 2.25414e-04
                       510 integrals
      iter     7 energy =   -7.8605097782 delta = 2.98388e-05

      HOMO is     2  A1 =  -0.282221
      LUMO is     3  A1 =   0.077885

      total scf energy =   -7.8605097782

      Projecting the guess density.

        The number of electrons in the guess density = 4
        Using symmetric orthogonalization.
        n(basis):            10     1     3     3
        Maximum orthogonalization residual = 4.04429
        Minimum orthogonalization residual = 0.00686193
        The number of electrons in the projected density = 3.98713

  docc = [ 2 0 0 0 ]
  nbasis = 17

  Molecular formula HLi

  MPQC options:
    matrixkit     = 
    filename      = dft_lihhfsultrafine631gsauto
    restart_file  = dft_lihhfsultrafine631gsauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 110517 bytes
  integral cache = 31887035 bytes
  nuclear repulsion energy =    0.9706476704

                 17913 integrals
  Total integration points = 2706
  Integrated electron density error = 0.000418191973
  iter     1 energy =   -7.6782940212 delta = 1.79139e-01
                 17913 integrals
  Total integration points = 7602
  Integrated electron density error = -0.000137440697
  iter     2 energy =   -7.6907846275 delta = 7.69474e-02
                 17913 integrals
  Total integration points = 7602
  Integrated electron density error = -0.000171556213
  iter     3 energy =   -7.6896153533 delta = 2.68086e-02
                 17913 integrals
  Total integration points = 7602
  Integrated electron density error = -0.000158570821
  iter     4 energy =   -7.6962336961 delta = 1.17444e-02
                 17913 integrals
  Total integration points = 16558
  Integrated electron density error = 0.000017920445
  iter     5 energy =   -7.6962933798 delta = 1.64268e-03
                 17913 integrals
  Total integration points = 16558
  Integrated electron density error = 0.000017978497
  iter     6 energy =   -7.6962948321 delta = 2.41495e-04
                 17913 integrals
  Total integration points = 80162
  Integrated electron density error = -0.000000079413
  iter     7 energy =   -7.6962914194 delta = 2.19795e-05
                 17913 integrals
  Total integration points = 80162
  Integrated electron density error = -0.000000079415
  iter     8 energy =   -7.6962914197 delta = 2.62316e-06
                 17913 integrals
  Total integration points = 80162
  Integrated electron density error = -0.000000079423
  iter     9 energy =   -7.6962914202 delta = 4.09064e-06
                 17913 integrals
  Total integration points = 204318
  Integrated electron density error = 0.000000002470
  iter    10 energy =   -7.6962914722 delta = 2.63743e-07
                 17913 integrals
  Total integration points = 204318
  Integrated electron density error = 0.000000002470
  iter    11 energy =   -7.6962914722 delta = 2.71384e-08
                 17913 integrals
  Total integration points = 204318
  Integrated electron density error = 0.000000002471
  iter    12 energy =   -7.6962914722 delta = 2.04966e-08

  HOMO is     2  A1 =  -0.127419
  LUMO is     3  A1 =  -0.036555

  total scf energy =   -7.6962914722

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 204318
  Integrated electron density error = 0.000000001669
  Total Gradient:
       1  Li   0.0000000000   0.0000000000  -0.0051675123
       2   H  -0.0000000000  -0.0000000000   0.0051675123
Value of the MolecularEnergy:   -7.6962914722


  Gradient of the MolecularEnergy:
      1   -0.0051675123

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.411702e-10 (1.000000e-08) (computed)
      gradient_accuracy = 6.411702e-08 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: HLi
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1    Li [    0.0000000000     0.0000000000     0.2054301825]
           2     H [    0.0000000000     0.0000000000    -1.4301084331]
        }
      )
      Atomic Masses:
          7.01600    1.00783

      Bonds:
        STRE       s1     1.63554    1    2         Li-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 17
      nshell = 6
      nprim  = 15
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1   Li    0.573974  2.390456  0.035382  0.000188
        2    H   -0.573974  1.573974

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 2
      docc = [ 2 0 0 0 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned ultrafine grid employed
  The following keywords in "dft_lihhfsultrafine631gsauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         7.01 7.01
  NAO:                        0.01 0.01
  calc:                       6.91 6.91
    compute gradient:         2.20 2.20
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  2.19 2.20
        grad:                 2.19 2.20
          integrate:          1.88 1.88
          two-body:           0.02 0.02
            contribution:     0.01 0.01
              start thread:   0.01 0.01
              stop thread:    0.00 0.00
            setup:            0.01 0.01
    vector:                   4.71 4.71
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   4.38 4.38
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            4.35 4.31
        local data:           0.00 0.00
        setup:                0.00 0.01
        start thread:         0.00 0.01
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.09 0.09
    vector:                   0.02 0.02
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:53:34 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_lihhfsultrafine631gsauto.qci0000644001335200001440000000721410250460743025102 0ustar  cljanssusersh2:
  H     0.0000000000     0.0000000000     0.3649837261
  H     0.0000000000     0.0000000000    -0.3649837261

frequencies:
no
test_molecule_symmetry:
auto auto auto auto auto auto auto auto auto auto                        c2v  d2h  c2v  c2v  cs   c2v  c2v

alh:
  Al  0.00  0.00  -0.001118
   H  0.00  0.00   1.651118

gradient:
yes
socc:
auto
test_molecule_docc:
-    -    -    -    -    -    -    -    -    -                        -    -    -   5,0,1,2 -  -    -

optimize:
no
docc:
-
fzc:

hcl:
    H     0.0000     0.0000     0.6331
   Cl     0.0000     0.0000    -0.6331

h2o:
  O   -0.0643722169     0.0000000000     0.0000000000
  H    0.5089952746     0.0000000000     0.7540982555
  H    0.5089952746     0.0000000000    -0.7540982555

ch4:
     C     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000    -0.8847967232    -0.6256580847
     H     0.0000000000     0.8847967232    -0.6256580847
     H    -0.8847967232     0.0000000000     0.6256580847
     H     0.8847967232     0.0000000000     0.6256580847

grid:
ultrafine
test_molecule:
h2   lih  beh2 b2h6 nh3  ch4  c2h4 c2h2 h2o  hf                        nah  mgh2 alh  sih2 ph3  h2s  hcl

nh3:
    N    -0.0034916912     0.0850981908     0.0000000000
    H    -0.4697337384    -0.2845917194     0.8068357296
    H    -0.4697337384    -0.2845917194    -0.8068357296
    H     0.9276944781    -0.2863720340    -0.0000000000

mgh2:
  Mg 0.00 0.00  0.00000
  H  0.00 0.00  1.71781
  H  0.00 0.00 -1.71781

h2s:
    S     0.0000     0.0000     0.6043
    H     0.9730     0.0000    -0.2971
    H    -0.9730     0.0000    -0.2971

ph3:
  P    -0.0041     0.5472     0.0000
  H    -0.6045    -0.1814     1.0377
  H    -0.6045    -0.1814    -1.0377
  H     1.1930    -0.1844     0.0000

basis:
6-31G*
nah:
  Na 0 0  0.9571
  H  0 0 -0.9571

restart:
no
test_basis:
6-31G*
beh2:
    Be     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000     0.0000000000     1.3342153178
     H     0.0000000000     0.0000000000    -1.3342153178

method:
HFS
followed:

fzv:

lih:
      Li     0.0000000000     0.0000000000     0.2936148994
       H     0.0000000000     0.0000000000    -1.3419237162

fixed:

test_method:
HFS
label:
dft set test series
b2h6:
     H     1.0369050385     0.0000000000     1.4625096424
     H    -1.0369050385    -0.0000000000     1.4625096424
     B     0.0000000000    -0.0000000000     0.8890284659
     H    -0.0000000000     0.9696027632     0.0000000000
     H    -0.0000000000    -0.9696027632     0.0000000000
     B     0.0000000000    -0.0000000000    -0.8890284659
     H     1.0369050385     0.0000000000    -1.4625096424
     H    -1.0369050385     0.0000000000    -1.4625096424

c2h2:
     H     0.0000000000     0.0000000000     1.6496819172
     C     0.0000000000     0.0000000000     0.5927241884
     C     0.0000000000     0.0000000000    -0.5927241884
     H     0.0000000000     0.0000000000    -1.6496819172

c2h4:
     C     0.0000000000     0.0000000000     0.6584663935
     C     0.0000000000     0.0000000000    -0.6584663935
     H     0.9143341544     0.0000000000    -1.2257013122
     H    -0.9143341544     0.0000000000    -1.2257013122
     H     0.9143341544     0.0000000000     1.2257013122
     H    -0.9143341544     0.0000000000     1.2257013122

state:
1
molecule:
      Li     0.0000000000     0.0000000000     0.2936148994
       H     0.0000000000     0.0000000000    -1.3419237162

sih2:
 Si  0.00   0.0000  0.02361
  H  0.00  -1.0971 -1.01181
  H  0.00   1.0971 -1.01181

test_grid:
default ultrafine
hf:
     H     0.0000000000     0.0000000000     0.9051021455
     F     0.0000000000     0.0000000000    -0.0058532739

checkpoint:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_mgh2hfs631gsd2h.in0000644001335200001440000000302010250460743022577 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: dft set test series
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Mg     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.717810000000 ]
     H     [     0.000000000000     0.000000000000    -1.717810000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_mgh2hfs631gsd2h.out0000644001335200001440000002417610250460743023017 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n101
  Start Time: Sun Jan  9 18:51:29 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     0     0     0     3     2     2
      Maximum orthogonalization residual = 1.66543
      Minimum orthogonalization residual = 0.375272
      docc = [ 3 0 0 0 0 2 1 1 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =    7.5473088412

                      2795 integrals
      iter     1 energy = -197.8416863647 delta = 6.08897e-01
                      2777 integrals
      iter     2 energy = -198.1927070034 delta = 1.70879e-01
                      2797 integrals
      iter     3 energy = -198.1974005703 delta = 1.38106e-02
                      2793 integrals
      iter     4 energy = -198.1975277461 delta = 2.88222e-03
                      2797 integrals
      iter     5 energy = -198.1975318746 delta = 5.78383e-04
                      2785 integrals
      iter     6 energy = -198.1975319061 delta = 7.59570e-05
                      2797 integrals
      iter     7 energy = -198.1975319254 delta = 8.90268e-06

      HOMO is     2 B1u =  -0.242936
      LUMO is     4  Ag =   0.423035

      total scf energy = -198.1975319254

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):             9     1     1     1     0     5     3     3
        Maximum orthogonalization residual = 4.34467
        Minimum orthogonalization residual = 0.0358062
        The number of electrons in the projected density = 13.947

  docc = [ 3 0 0 0 0 2 1 1 ]
  nbasis = 23

  Molecular formula H2Mg

  MPQC options:
    matrixkit     = 
    filename      = dft_mgh2hfs631gsd2h
    restart_file  = dft_mgh2hfs631gsd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 132965 bytes
  integral cache = 31862619 bytes
  nuclear repulsion energy =    7.5473088412

                 38621 integrals
  Total integration points = 5683
  Integrated electron density error = -0.001869704279
  iter     1 energy = -199.0407949209 delta = 3.27326e-01
                 38573 integrals
  Total integration points = 5683
  Integrated electron density error = -0.000813676403
  iter     2 energy = -199.1892047100 delta = 1.46463e-01
                 38770 integrals
  Total integration points = 14755
  Integrated electron density error = -0.000194965250
  iter     3 energy = -199.2219067391 delta = 4.31213e-02
                 38629 integrals
  Total integration points = 14755
  Integrated electron density error = -0.000159003710
  iter     4 energy = -199.2478470097 delta = 1.55493e-02
                 38891 integrals
  Total integration points = 31151
  Integrated electron density error = -0.000000867977
  iter     5 energy = -199.2486950252 delta = 3.30681e-03
                 38560 integrals
  Total integration points = 31151
  Integrated electron density error = -0.000000864718
  iter     6 energy = -199.2486995375 delta = 3.83853e-04
                 39015 integrals
  Total integration points = 55817
  Integrated electron density error = 0.000000355747
  iter     7 energy = -199.2486953611 delta = 3.75447e-05
                 39022 integrals
  Total integration points = 55817
  Integrated electron density error = 0.000000355815
  iter     8 energy = -199.2486953629 delta = 1.64228e-06
                 38718 integrals
  Total integration points = 55817
  Integrated electron density error = 0.000000355808
  iter     9 energy = -199.2486953748 delta = 1.70915e-05
                 38716 integrals
  Total integration points = 55817
  Integrated electron density error = 0.000000355815
  iter    10 energy = -199.2486953785 delta = 8.31429e-06
                 38630 integrals
  Total integration points = 55817
  Integrated electron density error = 0.000000355816
  iter    11 energy = -199.2486953786 delta = 1.19215e-06
                 37875 integrals
  Total integration points = 55817
  Integrated electron density error = 0.000000355816
  iter    12 energy = -199.2486953786 delta = 4.09057e-07

  HOMO is     2 B1u =  -0.183571
  LUMO is     2 B2u =  -0.023945

  total scf energy = -199.2486953786

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 55817
  Integrated electron density error = 0.000000353708
  Total Gradient:
       1  Mg  -0.0000000000  -0.0000000000  -0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0066560277
       3   H   0.0000000000   0.0000000000   0.0066560277
Value of the MolecularEnergy: -199.2486953786


  Gradient of the MolecularEnergy:
      1   -0.0094130446

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.038016e-09 (1.000000e-08) (computed)
      gradient_accuracy = 6.038016e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2Mg
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1    Mg [    0.0000000000     0.0000000000     0.0000000000]
           2     H [    0.0000000000     0.0000000000     1.7178100000]
           3     H [    0.0000000000     0.0000000000    -1.7178100000]
        }
      )
      Atomic Masses:
         23.98504    1.00783    1.00783

      Bonds:
        STRE       s1     1.71781    1    2         Mg-H
        STRE       s2     1.71781    1    3         Mg-H
      Bends:
        LINIP      b1     0.00000    2    1    3      H-Mg-H
        LINOP      b2     0.00000    2    1    3      H-Mg-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 23
      nshell = 9
      nprim  = 25
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1   Mg    1.080063  4.857902  6.058478  0.003557
        2    H   -0.540032  1.540032
        3    H   -0.540032  1.540032

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 7
      docc = [ 3 0 0 0 0 2 1 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "dft_mgh2hfs631gsd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         4.65 4.65
  NAO:                        0.02 0.02
  calc:                       4.49 4.50
    compute gradient:         1.20 1.20
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  1.18 1.19
        grad:                 1.18 1.19
          integrate:          0.87 0.86
          two-body:           0.09 0.09
            contribution:     0.04 0.03
              start thread:   0.04 0.03
              stop thread:    0.00 0.00
            setup:            0.05 0.06
    vector:                   3.29 3.29
      density:                0.00 0.01
      evals:                  0.01 0.01
      extrap:                 0.01 0.02
      fock:                   2.99 2.99
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            2.69 2.70
        local data:           0.00 0.00
        setup:                0.04 0.04
        start thread:         0.11 0.12
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.05 0.04
  input:                      0.14 0.13
    vector:                   0.04 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.04 0.03
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01

  End Time: Sun Jan  9 18:51:33 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_mgh2hfs631gsd2h.qci0000644001335200001440000000713110250460743022754 0ustar  cljanssusersh2:
  H     0.0000000000     0.0000000000     0.3649837261
  H     0.0000000000     0.0000000000    -0.3649837261

frequencies:
no
test_molecule_symmetry:
auto auto auto auto auto auto auto auto auto auto                        c2v  d2h  c2v  c2v  cs   c2v  c2v

alh:
  Al  0.00  0.00  -0.001118
   H  0.00  0.00   1.651118

gradient:
yes
socc:
auto
test_molecule_docc:
-    -    -    -    -    -    -    -    -    -                        -    -    -   5,0,1,2 -  -    -

optimize:
no
docc:
-
fzc:

hcl:
    H     0.0000     0.0000     0.6331
   Cl     0.0000     0.0000    -0.6331

h2o:
  O   -0.0643722169     0.0000000000     0.0000000000
  H    0.5089952746     0.0000000000     0.7540982555
  H    0.5089952746     0.0000000000    -0.7540982555

ch4:
     C     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000    -0.8847967232    -0.6256580847
     H     0.0000000000     0.8847967232    -0.6256580847
     H    -0.8847967232     0.0000000000     0.6256580847
     H     0.8847967232     0.0000000000     0.6256580847

grid:
default
test_molecule:
h2   lih  beh2 b2h6 nh3  ch4  c2h4 c2h2 h2o  hf                        nah  mgh2 alh  sih2 ph3  h2s  hcl

nh3:
    N    -0.0034916912     0.0850981908     0.0000000000
    H    -0.4697337384    -0.2845917194     0.8068357296
    H    -0.4697337384    -0.2845917194    -0.8068357296
    H     0.9276944781    -0.2863720340    -0.0000000000

mgh2:
  Mg 0.00 0.00  0.00000
  H  0.00 0.00  1.71781
  H  0.00 0.00 -1.71781

h2s:
    S     0.0000     0.0000     0.6043
    H     0.9730     0.0000    -0.2971
    H    -0.9730     0.0000    -0.2971

ph3:
  P    -0.0041     0.5472     0.0000
  H    -0.6045    -0.1814     1.0377
  H    -0.6045    -0.1814    -1.0377
  H     1.1930    -0.1844     0.0000

basis:
6-31G*
nah:
  Na 0 0  0.9571
  H  0 0 -0.9571

restart:
no
test_basis:
6-31G*
beh2:
    Be     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000     0.0000000000     1.3342153178
     H     0.0000000000     0.0000000000    -1.3342153178

method:
HFS
followed:

fzv:

lih:
      Li     0.0000000000     0.0000000000     0.2936148994
       H     0.0000000000     0.0000000000    -1.3419237162

fixed:

test_method:
HFS
label:
dft set test series
b2h6:
     H     1.0369050385     0.0000000000     1.4625096424
     H    -1.0369050385    -0.0000000000     1.4625096424
     B     0.0000000000    -0.0000000000     0.8890284659
     H    -0.0000000000     0.9696027632     0.0000000000
     H    -0.0000000000    -0.9696027632     0.0000000000
     B     0.0000000000    -0.0000000000    -0.8890284659
     H     1.0369050385     0.0000000000    -1.4625096424
     H    -1.0369050385     0.0000000000    -1.4625096424

c2h2:
     H     0.0000000000     0.0000000000     1.6496819172
     C     0.0000000000     0.0000000000     0.5927241884
     C     0.0000000000     0.0000000000    -0.5927241884
     H     0.0000000000     0.0000000000    -1.6496819172

c2h4:
     C     0.0000000000     0.0000000000     0.6584663935
     C     0.0000000000     0.0000000000    -0.6584663935
     H     0.9143341544     0.0000000000    -1.2257013122
     H    -0.9143341544     0.0000000000    -1.2257013122
     H     0.9143341544     0.0000000000     1.2257013122
     H    -0.9143341544     0.0000000000     1.2257013122

state:
1
molecule:
  Mg 0.00 0.00  0.00000
  H  0.00 0.00  1.71781
  H  0.00 0.00 -1.71781

sih2:
 Si  0.00   0.0000  0.02361
  H  0.00  -1.0971 -1.01181
  H  0.00   1.0971 -1.01181

test_grid:
default ultrafine
hf:
     H     0.0000000000     0.0000000000     0.9051021455
     F     0.0000000000     0.0000000000    -0.0058532739

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_mgh2hfsultrafine631gsd2h.in0000644001335200001440000000311410250460743024515 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: dft set test series
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Mg     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.717810000000 ]
     H     [     0.000000000000     0.000000000000    -1.717810000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFS"
    integrator: (grid = ultrafine)
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_mgh2hfsultrafine631gsd2h.out0000644001335200001440000002437710250460743024734 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n95
  Start Time: Sun Jan  9 18:51:13 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     0     0     0     3     2     2
      Maximum orthogonalization residual = 1.66543
      Minimum orthogonalization residual = 0.375272
      docc = [ 3 0 0 0 0 2 1 1 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =    7.5473088412

                      2795 integrals
      iter     1 energy = -197.8416863647 delta = 6.08897e-01
                      2777 integrals
      iter     2 energy = -198.1927070034 delta = 1.70879e-01
                      2797 integrals
      iter     3 energy = -198.1974005703 delta = 1.38106e-02
                      2793 integrals
      iter     4 energy = -198.1975277461 delta = 2.88222e-03
                      2797 integrals
      iter     5 energy = -198.1975318746 delta = 5.78383e-04
                      2785 integrals
      iter     6 energy = -198.1975319061 delta = 7.59570e-05
                      2797 integrals
      iter     7 energy = -198.1975319254 delta = 8.90268e-06

      HOMO is     2 B1u =  -0.242936
      LUMO is     4  Ag =   0.423035

      total scf energy = -198.1975319254

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):             9     1     1     1     0     5     3     3
        Maximum orthogonalization residual = 4.34467
        Minimum orthogonalization residual = 0.0358062
        The number of electrons in the projected density = 13.947

  docc = [ 3 0 0 0 0 2 1 1 ]
  nbasis = 23

  Molecular formula H2Mg

  MPQC options:
    matrixkit     = 
    filename      = dft_mgh2hfsultrafine631gsd2h
    restart_file  = dft_mgh2hfsultrafine631gsd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 132965 bytes
  integral cache = 31862619 bytes
  nuclear repulsion energy =    7.5473088412

                 38621 integrals
  Total integration points = 5683
  Integrated electron density error = -0.001869704279
  iter     1 energy = -199.0407949209 delta = 3.27326e-01
                 38573 integrals
  Total integration points = 5683
  Integrated electron density error = -0.000813676403
  iter     2 energy = -199.1892047100 delta = 1.46463e-01
                 38770 integrals
  Total integration points = 14755
  Integrated electron density error = -0.000194965250
  iter     3 energy = -199.2219067391 delta = 4.31213e-02
                 38629 integrals
  Total integration points = 14755
  Integrated electron density error = -0.000159003710
  iter     4 energy = -199.2478470097 delta = 1.55493e-02
                 38891 integrals
  Total integration points = 31151
  Integrated electron density error = -0.000000867977
  iter     5 energy = -199.2486950252 delta = 3.30681e-03
                 38560 integrals
  Total integration points = 31151
  Integrated electron density error = -0.000000864718
  iter     6 energy = -199.2486995375 delta = 3.83853e-04
                 39015 integrals
  Total integration points = 139055
  Integrated electron density error = 0.000000015217
  iter     7 energy = -199.2486953305 delta = 3.75447e-05
                 39022 integrals
  Total integration points = 346099
  Integrated electron density error = 0.000000001024
  iter     8 energy = -199.2486953386 delta = 1.64215e-06
                 38718 integrals
  Total integration points = 346099
  Integrated electron density error = 0.000000001024
  iter     9 energy = -199.2486953504 delta = 1.70598e-05
                 38716 integrals
  Total integration points = 346099
  Integrated electron density error = 0.000000001024
  iter    10 energy = -199.2486953542 delta = 8.35180e-06
                 38630 integrals
  Total integration points = 346099
  Integrated electron density error = 0.000000001023
  iter    11 energy = -199.2486953543 delta = 1.14124e-06
                 37895 integrals
  Total integration points = 346099
  Integrated electron density error = 0.000000001023
  iter    12 energy = -199.2486953543 delta = 3.93462e-07

  HOMO is     2 B1u =  -0.183571
  LUMO is     2 B2u =  -0.023945

  total scf energy = -199.2486953543

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 346099
  Integrated electron density error = -0.000000001110
  Total Gradient:
       1  Mg   0.0000000000   0.0000000000   0.0000000000
       2   H  -0.0000000000  -0.0000000000  -0.0066562984
       3   H  -0.0000000000  -0.0000000000   0.0066562984
Value of the MolecularEnergy: -199.2486953543


  Gradient of the MolecularEnergy:
      1   -0.0094134274

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.445085e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.445085e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2Mg
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1    Mg [    0.0000000000     0.0000000000     0.0000000000]
           2     H [    0.0000000000     0.0000000000     1.7178100000]
           3     H [    0.0000000000     0.0000000000    -1.7178100000]
        }
      )
      Atomic Masses:
         23.98504    1.00783    1.00783

      Bonds:
        STRE       s1     1.71781    1    2         Mg-H
        STRE       s2     1.71781    1    3         Mg-H
      Bends:
        LINIP      b1     0.00000    2    1    3      H-Mg-H
        LINOP      b2     0.00000    2    1    3      H-Mg-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 23
      nshell = 9
      nprim  = 25
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1   Mg    1.080063  4.857902  6.058478  0.003557
        2    H   -0.540032  1.540032
        3    H   -0.540032  1.540032

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 7
      docc = [ 3 0 0 0 0 2 1 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned ultrafine grid employed
  The following keywords in "dft_mgh2hfsultrafine631gsd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         18.94 18.94
  NAO:                         0.02  0.02
  calc:                       18.79 18.79
    compute gradient:          5.79  5.78
      nuc rep:                 0.00  0.00
      one electron gradient:   0.01  0.01
      overlap gradient:        0.01  0.01
      two electron gradient:   5.77  5.77
        grad:                  5.77  5.77
          integrate:           5.44  5.44
          two-body:            0.09  0.09
            contribution:      0.03  0.03
              start thread:    0.03  0.03
              stop thread:     0.00  0.00
            setup:             0.06  0.06
    vector:                   13.00 13.00
      density:                 0.00  0.01
      evals:                   0.00  0.01
      extrap:                  0.01  0.02
      fock:                   12.73 12.71
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:            12.40 12.43
        local data:            0.00  0.00
        setup:                 0.05  0.04
        start thread:          0.12  0.13
        stop thread:           0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.04  0.04
  input:                       0.13  0.13
    vector:                    0.05  0.04
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.01
      fock:                    0.04  0.03
        accum:                 0.00  0.00
        ao_gmat:               0.01  0.01
          start thread:        0.01  0.01
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.00  0.01
        sum:                   0.00  0.00
        symm:                  0.03  0.01

  End Time: Sun Jan  9 18:51:32 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_mgh2hfsultrafine631gsd2h.qci0000644001335200001440000000713310250460743024670 0ustar  cljanssusersh2:
  H     0.0000000000     0.0000000000     0.3649837261
  H     0.0000000000     0.0000000000    -0.3649837261

frequencies:
no
test_molecule_symmetry:
auto auto auto auto auto auto auto auto auto auto                        c2v  d2h  c2v  c2v  cs   c2v  c2v

alh:
  Al  0.00  0.00  -0.001118
   H  0.00  0.00   1.651118

gradient:
yes
socc:
auto
test_molecule_docc:
-    -    -    -    -    -    -    -    -    -                        -    -    -   5,0,1,2 -  -    -

optimize:
no
docc:
-
fzc:

hcl:
    H     0.0000     0.0000     0.6331
   Cl     0.0000     0.0000    -0.6331

h2o:
  O   -0.0643722169     0.0000000000     0.0000000000
  H    0.5089952746     0.0000000000     0.7540982555
  H    0.5089952746     0.0000000000    -0.7540982555

ch4:
     C     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000    -0.8847967232    -0.6256580847
     H     0.0000000000     0.8847967232    -0.6256580847
     H    -0.8847967232     0.0000000000     0.6256580847
     H     0.8847967232     0.0000000000     0.6256580847

grid:
ultrafine
test_molecule:
h2   lih  beh2 b2h6 nh3  ch4  c2h4 c2h2 h2o  hf                        nah  mgh2 alh  sih2 ph3  h2s  hcl

nh3:
    N    -0.0034916912     0.0850981908     0.0000000000
    H    -0.4697337384    -0.2845917194     0.8068357296
    H    -0.4697337384    -0.2845917194    -0.8068357296
    H     0.9276944781    -0.2863720340    -0.0000000000

mgh2:
  Mg 0.00 0.00  0.00000
  H  0.00 0.00  1.71781
  H  0.00 0.00 -1.71781

h2s:
    S     0.0000     0.0000     0.6043
    H     0.9730     0.0000    -0.2971
    H    -0.9730     0.0000    -0.2971

ph3:
  P    -0.0041     0.5472     0.0000
  H    -0.6045    -0.1814     1.0377
  H    -0.6045    -0.1814    -1.0377
  H     1.1930    -0.1844     0.0000

basis:
6-31G*
nah:
  Na 0 0  0.9571
  H  0 0 -0.9571

restart:
no
test_basis:
6-31G*
beh2:
    Be     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000     0.0000000000     1.3342153178
     H     0.0000000000     0.0000000000    -1.3342153178

method:
HFS
followed:

fzv:

lih:
      Li     0.0000000000     0.0000000000     0.2936148994
       H     0.0000000000     0.0000000000    -1.3419237162

fixed:

test_method:
HFS
label:
dft set test series
b2h6:
     H     1.0369050385     0.0000000000     1.4625096424
     H    -1.0369050385    -0.0000000000     1.4625096424
     B     0.0000000000    -0.0000000000     0.8890284659
     H    -0.0000000000     0.9696027632     0.0000000000
     H    -0.0000000000    -0.9696027632     0.0000000000
     B     0.0000000000    -0.0000000000    -0.8890284659
     H     1.0369050385     0.0000000000    -1.4625096424
     H    -1.0369050385     0.0000000000    -1.4625096424

c2h2:
     H     0.0000000000     0.0000000000     1.6496819172
     C     0.0000000000     0.0000000000     0.5927241884
     C     0.0000000000     0.0000000000    -0.5927241884
     H     0.0000000000     0.0000000000    -1.6496819172

c2h4:
     C     0.0000000000     0.0000000000     0.6584663935
     C     0.0000000000     0.0000000000    -0.6584663935
     H     0.9143341544     0.0000000000    -1.2257013122
     H    -0.9143341544     0.0000000000    -1.2257013122
     H     0.9143341544     0.0000000000     1.2257013122
     H    -0.9143341544     0.0000000000     1.2257013122

state:
1
molecule:
  Mg 0.00 0.00  0.00000
  H  0.00 0.00  1.71781
  H  0.00 0.00 -1.71781

sih2:
 Si  0.00   0.0000  0.02361
  H  0.00  -1.0971 -1.01181
  H  0.00   1.0971 -1.01181

test_grid:
default ultrafine
hf:
     H     0.0000000000     0.0000000000     0.9051021455
     F     0.0000000000     0.0000000000    -0.0058532739

checkpoint:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_nahhfs631gsc2v.in0000644001335200001440000000271010250460743022532 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: dft set test series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Na     [     0.000000000000     0.000000000000     0.957100000000 ]
     H     [     0.000000000000     0.000000000000    -0.957100000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_nahhfs631gsc2v.out0000644001335200001440000002420710250460743022740 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n86
  Start Time: Sun Jan  9 18:51:07 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.63374
      Minimum orthogonalization residual = 0.422459
      docc = [ 4 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    3.0409308009

                      2661 integrals
      iter     1 energy = -159.7718793520 delta = 5.87414e-01
                      2653 integrals
      iter     2 energy = -160.2877774131 delta = 1.80576e-01
                      2662 integrals
      iter     3 energy = -160.2984296839 delta = 2.68850e-02
                      2661 integrals
      iter     4 energy = -160.2992396411 delta = 8.42385e-03
                      2662 integrals
      iter     5 energy = -160.2993024956 delta = 2.41746e-03
                      2661 integrals
      iter     6 energy = -160.2993056007 delta = 7.04549e-04
                      2662 integrals
      iter     7 energy = -160.2993055752 delta = 1.64763e-05
                      2662 integrals
      iter     8 energy = -160.2993055752 delta = 1.55395e-06

      HOMO is     4  A1 =  -0.079352
      LUMO is     5  A1 =   0.442979

      total scf energy = -160.2993055752

      Projecting the guess density.

        The number of electrons in the guess density = 12
        Using symmetric orthogonalization.
        n(basis):            12     1     4     4
        Maximum orthogonalization residual = 3.84404
        Minimum orthogonalization residual = 0.00959927
        The number of electrons in the projected density = 11.9124

  docc = [ 4 0 1 1 ]
  nbasis = 21

  Molecular formula HNa

  MPQC options:
    matrixkit     = 
    filename      = dft_nahhfs631gsc2v
    restart_file  = dft_nahhfs631gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 122628 bytes
  integral cache = 31873676 bytes
  nuclear repulsion energy =    3.0409308009

                 37161 integrals
  Total integration points = 4340
  Integrated electron density error = -0.004204221196
  iter     1 energy = -160.9245427239 delta = 3.06176e-01
                 37238 integrals
  Total integration points = 11040
  Integrated electron density error = 0.000019378198
  iter     2 energy = -160.6515960750 delta = 8.76419e-02
                 37186 integrals
  Total integration points = 11040
  Integrated electron density error = 0.000167578679
  iter     3 energy = -160.9769766471 delta = 9.05222e-02
                 37114 integrals
  Total integration points = 11040
  Integrated electron density error = 0.000151757202
  iter     4 energy = -161.0252054854 delta = 1.03079e-02
                 37178 integrals
  Total integration points = 11040
  Integrated electron density error = 0.000127664960
  iter     5 energy = -161.0999174859 delta = 2.77021e-02
                 37153 integrals
  Total integration points = 11040
  Integrated electron density error = 0.000117845930
  iter     6 energy = -161.1089079879 delta = 1.35298e-02
                 37256 integrals
  Total integration points = 23070
  Integrated electron density error = -0.000036145764
  iter     7 energy = -161.1088937081 delta = 3.16637e-03
                 37154 integrals
  Total integration points = 23070
  Integrated electron density error = -0.000035188843
  iter     8 energy = -161.1090577345 delta = 1.77674e-03
                 37257 integrals
  Total integration points = 40636
  Integrated electron density error = 0.000021722837
  iter     9 energy = -161.1090759038 delta = 2.79098e-04
                 37257 integrals
  Total integration points = 40636
  Integrated electron density error = 0.000021716600
  iter    10 energy = -161.1090759313 delta = 1.83716e-05
                 37177 integrals
  Total integration points = 40636
  Integrated electron density error = 0.000021716910
  iter    11 energy = -161.1090759318 delta = 4.02405e-06
                 37257 integrals
  Total integration points = 40636
  Integrated electron density error = 0.000021717193
  iter    12 energy = -161.1090759319 delta = 8.89590e-07
                 37257 integrals
  Total integration points = 40636
  Integrated electron density error = 0.000021717215
  iter    13 energy = -161.1090759319 delta = 5.40356e-08
                 37173 integrals
  Total integration points = 40636
  Integrated electron density error = 0.000021717209
  iter    14 energy = -161.1090759319 delta = 1.82283e-08

  HOMO is     4  A1 =  -0.126776
  LUMO is     5  A1 =  -0.046080

  total scf energy = -161.1090759319

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 40636
  Integrated electron density error = 0.000021714206
  Total Gradient:
       1  Na  -0.0000000000  -0.0000000000  -0.0007658163
       2   H   0.0000000000   0.0000000000   0.0007658163
Value of the MolecularEnergy: -161.1090759319


  Gradient of the MolecularEnergy:
      1   -0.0007658163

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 9.755149e-10 (1.000000e-08) (computed)
      gradient_accuracy = 9.755149e-08 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: HNa
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1    Na [    0.0000000000     0.0000000000     0.9571000000]
           2     H [    0.0000000000     0.0000000000    -0.9571000000]
        }
      )
      Atomic Masses:
         22.98977    1.00783

      Bonds:
        STRE       s1     1.91420    1    2         Na-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 21
      nshell = 7
      nprim  = 21
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1   Na    0.429094  4.554918  6.015524  0.000465
        2    H   -0.429094  1.429094

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 6
      docc = [ 4 0 1 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "dft_nahhfs631gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         3.44 3.44
  NAO:                        0.01 0.01
  calc:                       3.33 3.32
    compute gradient:         0.86 0.87
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.85 0.86
        grad:                 0.85 0.86
          integrate:          0.39 0.39
          two-body:           0.07 0.08
            contribution:     0.02 0.02
              start thread:   0.02 0.02
              stop thread:    0.00 0.00
            setup:            0.05 0.05
    vector:                   2.46 2.46
      density:                0.01 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.02
      fock:                   2.03 2.02
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            1.80 1.82
        local data:           0.00 0.00
        setup:                0.01 0.02
        start thread:         0.13 0.13
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.04 0.02
  input:                      0.10 0.10
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:51:11 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_nahhfs631gsc2v.qci0000644001335200001440000000706310250460743022706 0ustar  cljanssusersh2:
  H     0.0000000000     0.0000000000     0.3649837261
  H     0.0000000000     0.0000000000    -0.3649837261

frequencies:
no
test_molecule_symmetry:
auto auto auto auto auto auto auto auto auto auto                        c2v  d2h  c2v  c2v  cs   c2v  c2v

alh:
  Al  0.00  0.00  -0.001118
   H  0.00  0.00   1.651118

gradient:
yes
socc:
auto
test_molecule_docc:
-    -    -    -    -    -    -    -    -    -                        -    -    -   5,0,1,2 -  -    -

optimize:
no
docc:
-
fzc:

hcl:
    H     0.0000     0.0000     0.6331
   Cl     0.0000     0.0000    -0.6331

h2o:
  O   -0.0643722169     0.0000000000     0.0000000000
  H    0.5089952746     0.0000000000     0.7540982555
  H    0.5089952746     0.0000000000    -0.7540982555

ch4:
     C     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000    -0.8847967232    -0.6256580847
     H     0.0000000000     0.8847967232    -0.6256580847
     H    -0.8847967232     0.0000000000     0.6256580847
     H     0.8847967232     0.0000000000     0.6256580847

grid:
default
test_molecule:
h2   lih  beh2 b2h6 nh3  ch4  c2h4 c2h2 h2o  hf                        nah  mgh2 alh  sih2 ph3  h2s  hcl

nh3:
    N    -0.0034916912     0.0850981908     0.0000000000
    H    -0.4697337384    -0.2845917194     0.8068357296
    H    -0.4697337384    -0.2845917194    -0.8068357296
    H     0.9276944781    -0.2863720340    -0.0000000000

mgh2:
  Mg 0.00 0.00  0.00000
  H  0.00 0.00  1.71781
  H  0.00 0.00 -1.71781

h2s:
    S     0.0000     0.0000     0.6043
    H     0.9730     0.0000    -0.2971
    H    -0.9730     0.0000    -0.2971

ph3:
  P    -0.0041     0.5472     0.0000
  H    -0.6045    -0.1814     1.0377
  H    -0.6045    -0.1814    -1.0377
  H     1.1930    -0.1844     0.0000

basis:
6-31G*
nah:
  Na 0 0  0.9571
  H  0 0 -0.9571

restart:
no
test_basis:
6-31G*
beh2:
    Be     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000     0.0000000000     1.3342153178
     H     0.0000000000     0.0000000000    -1.3342153178

method:
HFS
followed:

fzv:

lih:
      Li     0.0000000000     0.0000000000     0.2936148994
       H     0.0000000000     0.0000000000    -1.3419237162

fixed:

test_method:
HFS
label:
dft set test series
b2h6:
     H     1.0369050385     0.0000000000     1.4625096424
     H    -1.0369050385    -0.0000000000     1.4625096424
     B     0.0000000000    -0.0000000000     0.8890284659
     H    -0.0000000000     0.9696027632     0.0000000000
     H    -0.0000000000    -0.9696027632     0.0000000000
     B     0.0000000000    -0.0000000000    -0.8890284659
     H     1.0369050385     0.0000000000    -1.4625096424
     H    -1.0369050385     0.0000000000    -1.4625096424

c2h2:
     H     0.0000000000     0.0000000000     1.6496819172
     C     0.0000000000     0.0000000000     0.5927241884
     C     0.0000000000     0.0000000000    -0.5927241884
     H     0.0000000000     0.0000000000    -1.6496819172

c2h4:
     C     0.0000000000     0.0000000000     0.6584663935
     C     0.0000000000     0.0000000000    -0.6584663935
     H     0.9143341544     0.0000000000    -1.2257013122
     H    -0.9143341544     0.0000000000    -1.2257013122
     H     0.9143341544     0.0000000000     1.2257013122
     H    -0.9143341544     0.0000000000     1.2257013122

state:
1
molecule:
  Na 0 0  0.9571
  H  0 0 -0.9571

sih2:
 Si  0.00   0.0000  0.02361
  H  0.00  -1.0971 -1.01181
  H  0.00   1.0971 -1.01181

test_grid:
default ultrafine
hf:
     H     0.0000000000     0.0000000000     0.9051021455
     F     0.0000000000     0.0000000000    -0.0058532739

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_nahhfsultrafine631gsc2v.in0000644001335200001440000000300410250460743024441 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: dft set test series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Na     [     0.000000000000     0.000000000000     0.957100000000 ]
     H     [     0.000000000000     0.000000000000    -0.957100000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFS"
    integrator: (grid = ultrafine)
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_nahhfsultrafine631gsc2v.out0000644001335200001440000002425310250460743024653 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n66
  Start Time: Sun Jan  9 18:52:38 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.63374
      Minimum orthogonalization residual = 0.422459
      docc = [ 4 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    3.0409308009

                      2661 integrals
      iter     1 energy = -159.7718793520 delta = 5.87414e-01
                      2653 integrals
      iter     2 energy = -160.2877774131 delta = 1.80576e-01
                      2662 integrals
      iter     3 energy = -160.2984296839 delta = 2.68850e-02
                      2661 integrals
      iter     4 energy = -160.2992396411 delta = 8.42385e-03
                      2662 integrals
      iter     5 energy = -160.2993024956 delta = 2.41746e-03
                      2661 integrals
      iter     6 energy = -160.2993056007 delta = 7.04549e-04
                      2662 integrals
      iter     7 energy = -160.2993055752 delta = 1.64763e-05
                      2662 integrals
      iter     8 energy = -160.2993055752 delta = 1.55395e-06

      HOMO is     4  A1 =  -0.079352
      LUMO is     5  A1 =   0.442979

      total scf energy = -160.2993055752

      Projecting the guess density.

        The number of electrons in the guess density = 12
        Using symmetric orthogonalization.
        n(basis):            12     1     4     4
        Maximum orthogonalization residual = 3.84404
        Minimum orthogonalization residual = 0.00959927
        The number of electrons in the projected density = 11.9124

  docc = [ 4 0 1 1 ]
  nbasis = 21

  Molecular formula HNa

  MPQC options:
    matrixkit     = 
    filename      = dft_nahhfsultrafine631gsc2v
    restart_file  = dft_nahhfsultrafine631gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 122628 bytes
  integral cache = 31873676 bytes
  nuclear repulsion energy =    3.0409308009

                 37161 integrals
  Total integration points = 4340
  Integrated electron density error = -0.004204221196
  iter     1 energy = -160.9245427239 delta = 3.06176e-01
                 37238 integrals
  Total integration points = 11040
  Integrated electron density error = 0.000019378198
  iter     2 energy = -160.6515960750 delta = 8.76419e-02
                 37186 integrals
  Total integration points = 11040
  Integrated electron density error = 0.000167578679
  iter     3 energy = -160.9769766471 delta = 9.05222e-02
                 37114 integrals
  Total integration points = 11040
  Integrated electron density error = 0.000151757202
  iter     4 energy = -161.0252054854 delta = 1.03079e-02
                 37178 integrals
  Total integration points = 11040
  Integrated electron density error = 0.000127664960
  iter     5 energy = -161.0999174859 delta = 2.77021e-02
                 37153 integrals
  Total integration points = 11040
  Integrated electron density error = 0.000117845930
  iter     6 energy = -161.1089079879 delta = 1.35298e-02
                 37256 integrals
  Total integration points = 23070
  Integrated electron density error = -0.000036145764
  iter     7 energy = -161.1088937081 delta = 3.16637e-03
                 37154 integrals
  Total integration points = 23070
  Integrated electron density error = -0.000035188843
  iter     8 energy = -161.1090577345 delta = 1.77674e-03
                 37257 integrals
  Total integration points = 40636
  Integrated electron density error = 0.000021722837
  iter     9 energy = -161.1090759038 delta = 2.79098e-04
                 37257 integrals
  Total integration points = 99472
  Integrated electron density error = 0.000000024282
  iter    10 energy = -161.1090691139 delta = 1.83716e-05
                 37176 integrals
  Total integration points = 99472
  Integrated electron density error = 0.000000024281
  iter    11 energy = -161.1090691144 delta = 5.20267e-06
                 37257 integrals
  Total integration points = 244840
  Integrated electron density error = 0.000000009386
  iter    12 energy = -161.1090690936 delta = 1.11711e-06
                 37182 integrals
  Total integration points = 244840
  Integrated electron density error = 0.000000009387
  iter    13 energy = -161.1090690936 delta = 6.89977e-07
                 37257 integrals
  Total integration points = 244840
  Integrated electron density error = 0.000000009388
  iter    14 energy = -161.1090690936 delta = 5.69726e-08

  HOMO is     4  A1 =  -0.126776
  LUMO is     5  A1 =  -0.046080

  total scf energy = -161.1090690936

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 244840
  Integrated electron density error = 0.000000006176
  Total Gradient:
       1  Na  -0.0000000000  -0.0000000000  -0.0008533493
       2   H   0.0000000000   0.0000000000   0.0008533493
Value of the MolecularEnergy: -161.1090690936


  Gradient of the MolecularEnergy:
      1   -0.0008533493

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.123830e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.123830e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: HNa
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1    Na [    0.0000000000     0.0000000000     0.9571000000]
           2     H [    0.0000000000     0.0000000000    -0.9571000000]
        }
      )
      Atomic Masses:
         22.98977    1.00783

      Bonds:
        STRE       s1     1.91420    1    2         Na-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 21
      nshell = 7
      nprim  = 21
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1   Na    0.429081  4.554931  6.015524  0.000464
        2    H   -0.429081  1.429081

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 6
      docc = [ 4 0 1 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned ultrafine grid employed
  The following keywords in "dft_nahhfsultrafine631gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         9.26 9.28
  NAO:                        0.01 0.01
  calc:                       9.15 9.16
    compute gradient:         2.95 2.96
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  2.95 2.95
        grad:                 2.95 2.95
          integrate:          2.48 2.48
          two-body:           0.08 0.08
            contribution:     0.02 0.02
              start thread:   0.02 0.02
              stop thread:    0.00 0.00
            setup:            0.06 0.05
    vector:                   6.20 6.20
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.02 0.02
      fock:                   5.75 5.76
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            5.55 5.55
        local data:           0.00 0.00
        setup:                0.03 0.02
        start thread:         0.12 0.13
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.02
  input:                      0.10 0.11
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:52:47 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_nahhfsultrafine631gsc2v.qci0000644001335200001440000000706510250460743024622 0ustar  cljanssusersh2:
  H     0.0000000000     0.0000000000     0.3649837261
  H     0.0000000000     0.0000000000    -0.3649837261

frequencies:
no
test_molecule_symmetry:
auto auto auto auto auto auto auto auto auto auto                        c2v  d2h  c2v  c2v  cs   c2v  c2v

alh:
  Al  0.00  0.00  -0.001118
   H  0.00  0.00   1.651118

gradient:
yes
socc:
auto
test_molecule_docc:
-    -    -    -    -    -    -    -    -    -                        -    -    -   5,0,1,2 -  -    -

optimize:
no
docc:
-
fzc:

hcl:
    H     0.0000     0.0000     0.6331
   Cl     0.0000     0.0000    -0.6331

h2o:
  O   -0.0643722169     0.0000000000     0.0000000000
  H    0.5089952746     0.0000000000     0.7540982555
  H    0.5089952746     0.0000000000    -0.7540982555

ch4:
     C     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000    -0.8847967232    -0.6256580847
     H     0.0000000000     0.8847967232    -0.6256580847
     H    -0.8847967232     0.0000000000     0.6256580847
     H     0.8847967232     0.0000000000     0.6256580847

grid:
ultrafine
test_molecule:
h2   lih  beh2 b2h6 nh3  ch4  c2h4 c2h2 h2o  hf                        nah  mgh2 alh  sih2 ph3  h2s  hcl

nh3:
    N    -0.0034916912     0.0850981908     0.0000000000
    H    -0.4697337384    -0.2845917194     0.8068357296
    H    -0.4697337384    -0.2845917194    -0.8068357296
    H     0.9276944781    -0.2863720340    -0.0000000000

mgh2:
  Mg 0.00 0.00  0.00000
  H  0.00 0.00  1.71781
  H  0.00 0.00 -1.71781

h2s:
    S     0.0000     0.0000     0.6043
    H     0.9730     0.0000    -0.2971
    H    -0.9730     0.0000    -0.2971

ph3:
  P    -0.0041     0.5472     0.0000
  H    -0.6045    -0.1814     1.0377
  H    -0.6045    -0.1814    -1.0377
  H     1.1930    -0.1844     0.0000

basis:
6-31G*
nah:
  Na 0 0  0.9571
  H  0 0 -0.9571

restart:
no
test_basis:
6-31G*
beh2:
    Be     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000     0.0000000000     1.3342153178
     H     0.0000000000     0.0000000000    -1.3342153178

method:
HFS
followed:

fzv:

lih:
      Li     0.0000000000     0.0000000000     0.2936148994
       H     0.0000000000     0.0000000000    -1.3419237162

fixed:

test_method:
HFS
label:
dft set test series
b2h6:
     H     1.0369050385     0.0000000000     1.4625096424
     H    -1.0369050385    -0.0000000000     1.4625096424
     B     0.0000000000    -0.0000000000     0.8890284659
     H    -0.0000000000     0.9696027632     0.0000000000
     H    -0.0000000000    -0.9696027632     0.0000000000
     B     0.0000000000    -0.0000000000    -0.8890284659
     H     1.0369050385     0.0000000000    -1.4625096424
     H    -1.0369050385     0.0000000000    -1.4625096424

c2h2:
     H     0.0000000000     0.0000000000     1.6496819172
     C     0.0000000000     0.0000000000     0.5927241884
     C     0.0000000000     0.0000000000    -0.5927241884
     H     0.0000000000     0.0000000000    -1.6496819172

c2h4:
     C     0.0000000000     0.0000000000     0.6584663935
     C     0.0000000000     0.0000000000    -0.6584663935
     H     0.9143341544     0.0000000000    -1.2257013122
     H    -0.9143341544     0.0000000000    -1.2257013122
     H     0.9143341544     0.0000000000     1.2257013122
     H    -0.9143341544     0.0000000000     1.2257013122

state:
1
molecule:
  Na 0 0  0.9571
  H  0 0 -0.9571

sih2:
 Si  0.00   0.0000  0.02361
  H  0.00  -1.0971 -1.01181
  H  0.00   1.0971 -1.01181

test_grid:
default ultrafine
hf:
     H     0.0000000000     0.0000000000     0.9051021455
     F     0.0000000000     0.0000000000    -0.0058532739

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_nh3hfs631gsauto.in0000644001335200001440000000313110250460743022730 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: dft set test series
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     N     [    -0.003491691200     0.085098190800     0.000000000000 ]
     H     [    -0.469733738400    -0.284591719400     0.806835729600 ]
     H     [    -0.469733738400    -0.284591719400    -0.806835729600 ]
     H     [     0.927694478100    -0.286372034000    -0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_nh3hfs631gsauto.out0000644001335200001440000002442210250460743023137 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n101
  Start Time: Sun Jan  9 18:51:33 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Molecule: setting point group to cs

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     2
      Maximum orthogonalization residual = 2.1965
      Minimum orthogonalization residual = 0.261971
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978937 bytes
      nuclear repulsion energy =   12.0685504881

                       802 integrals
      iter     1 energy =  -55.1978447824 delta = 5.97401e-01
                       802 integrals
      iter     2 energy =  -55.4391991076 delta = 1.88653e-01
                       802 integrals
      iter     3 energy =  -55.4516684894 delta = 4.72944e-02
                       802 integrals
      iter     4 energy =  -55.4526192503 delta = 1.69268e-02
                       802 integrals
      iter     5 energy =  -55.4526577029 delta = 3.50581e-03
                       802 integrals
      iter     6 energy =  -55.4526600361 delta = 9.71130e-04
                       802 integrals
      iter     7 energy =  -55.4526600368 delta = 1.41636e-05

      HOMO is     4  A' =  -0.352147
      LUMO is     5  A' =   0.650176

      total scf energy =  -55.4526600368

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            15     6
        Maximum orthogonalization residual = 5.26921
        Minimum orthogonalization residual = 0.0218217
        The number of electrons in the projected density = 9.9762

  docc = [ 4 1 ]
  nbasis = 21

  Molecular formula H3N

  MPQC options:
    matrixkit     = 
    filename      = dft_nh3hfs631gsauto
    restart_file  = dft_nh3hfs631gsauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 127607 bytes
  integral cache = 31868697 bytes
  nuclear repulsion energy =   12.0685504881

                 26782 integrals
  Total integration points = 5392
  Integrated electron density error = -0.000314006674
  iter     1 energy =  -55.3091173322 delta = 1.79399e-01
                 26782 integrals
  Total integration points = 15032
  Integrated electron density error = -0.000020551186
  iter     2 energy =  -55.4131813774 delta = 5.31193e-02
                 26782 integrals
  Total integration points = 15032
  Integrated electron density error = -0.000017959621
  iter     3 energy =  -55.4033417096 delta = 2.72745e-02
                 26782 integrals
  Total integration points = 15032
  Integrated electron density error = -0.000018387462
  iter     4 energy =  -55.4332530526 delta = 1.57063e-02
                 26782 integrals
  Total integration points = 32720
  Integrated electron density error = -0.000004795713
  iter     5 energy =  -55.4334524868 delta = 2.00294e-03
                 26782 integrals
  Total integration points = 32720
  Integrated electron density error = -0.000004797711
  iter     6 energy =  -55.4334567053 delta = 2.60438e-04
                 26782 integrals
  Total integration points = 61252
  Integrated electron density error = -0.000000000331
  iter     7 energy =  -55.4334571213 delta = 1.71818e-05
                 26782 integrals
  Total integration points = 61252
  Integrated electron density error = -0.000000000332
  iter     8 energy =  -55.4334571217 delta = 2.36880e-06
                 26782 integrals
  Total integration points = 61252
  Integrated electron density error = -0.000000000338
  iter     9 energy =  -55.4334571217 delta = 2.12362e-07
                 26782 integrals
  Total integration points = 61252
  Integrated electron density error = -0.000000000338
  iter    10 energy =  -55.4334571217 delta = 1.95657e-08

  HOMO is     4  A' =  -0.146781
  LUMO is     5  A' =   0.096752

  total scf energy =  -55.4334571217

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 61252
  Integrated electron density error = -0.000000000127
  Total Gradient:
       1   N  -0.0000791641  -0.0349442337  -0.0000000000
       2   H   0.0149092551   0.0116339622  -0.0257859933
       3   H   0.0149092551   0.0116339622   0.0257859933
       4   H  -0.0297393461   0.0116763093   0.0000000000
Value of the MolecularEnergy:  -55.4334571217


  Gradient of the MolecularEnergy:
      1   -0.0128014044
      2    0.0000233263
      3   -0.0538697531
      4    0.0000001700

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.403516e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.403516e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H3N
      molecule: (
        symmetry = cs
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     N [    0.0000768260     0.0657527535    -0.0000000000]
           2     H [   -0.4661652212    -0.3039371567     0.8068357296]
           3     H [   -0.4661652212    -0.3039371567    -0.8068357296]
           4     H [    0.9312629953    -0.3057174713     0.0000000000]
        }
      )
      Atomic Masses:
         14.00307    1.00783    1.00783    1.00783

      Bonds:
        STRE       s1     1.00251    1    2         N-H
        STRE       s2     1.00251    1    3         N-H
        STRE       s3     1.00255    1    4         N-H
      Bends:
        BEND       b1   107.18415    2    1    3      H-N-H
        BEND       b2   107.17750    2    1    4      H-N-H
        BEND       b3   107.17750    3    1    4      H-N-H
      Out of Plane:
        OUT        o1    60.15594    2    1    3    4   H-N-H-H
        OUT        o2   -60.15594    3    1    2    4   H-N-H-H
        OUT        o3    60.15952    4    1    2    3   H-N-H-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 21
      nshell = 10
      nprim  = 23
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    N   -1.146688  3.500123  4.638081  0.008484
        2    H    0.382230  0.617770
        3    H    0.382230  0.617770
        4    H    0.382228  0.617772

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 4 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "dft_nh3hfs631gsauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         4.32 4.33
  NAO:                        0.01 0.01
  calc:                       4.23 4.23
    compute gradient:         1.47 1.48
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  1.46 1.47
        grad:                 1.46 1.47
          integrate:          1.35 1.34
          two-body:           0.04 0.04
            contribution:     0.03 0.03
              start thread:   0.03 0.03
              stop thread:    0.00 0.00
            setup:            0.01 0.01
    vector:                   2.75 2.75
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   2.67 2.65
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            2.58 2.59
        local data:           0.00 0.00
        setup:                0.03 0.01
        start thread:         0.03 0.03
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.08 0.09
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:51:38 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_nh3hfs631gsauto.qci0000644001335200001440000000736610250460743023114 0ustar  cljanssusersh2:
  H     0.0000000000     0.0000000000     0.3649837261
  H     0.0000000000     0.0000000000    -0.3649837261

frequencies:
no
test_molecule_symmetry:
auto auto auto auto auto auto auto auto auto auto                        c2v  d2h  c2v  c2v  cs   c2v  c2v

alh:
  Al  0.00  0.00  -0.001118
   H  0.00  0.00   1.651118

gradient:
yes
socc:
auto
test_molecule_docc:
-    -    -    -    -    -    -    -    -    -                        -    -    -   5,0,1,2 -  -    -

optimize:
no
docc:
-
fzc:

hcl:
    H     0.0000     0.0000     0.6331
   Cl     0.0000     0.0000    -0.6331

h2o:
  O   -0.0643722169     0.0000000000     0.0000000000
  H    0.5089952746     0.0000000000     0.7540982555
  H    0.5089952746     0.0000000000    -0.7540982555

ch4:
     C     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000    -0.8847967232    -0.6256580847
     H     0.0000000000     0.8847967232    -0.6256580847
     H    -0.8847967232     0.0000000000     0.6256580847
     H     0.8847967232     0.0000000000     0.6256580847

grid:
default
test_molecule:
h2   lih  beh2 b2h6 nh3  ch4  c2h4 c2h2 h2o  hf                        nah  mgh2 alh  sih2 ph3  h2s  hcl

nh3:
    N    -0.0034916912     0.0850981908     0.0000000000
    H    -0.4697337384    -0.2845917194     0.8068357296
    H    -0.4697337384    -0.2845917194    -0.8068357296
    H     0.9276944781    -0.2863720340    -0.0000000000

mgh2:
  Mg 0.00 0.00  0.00000
  H  0.00 0.00  1.71781
  H  0.00 0.00 -1.71781

h2s:
    S     0.0000     0.0000     0.6043
    H     0.9730     0.0000    -0.2971
    H    -0.9730     0.0000    -0.2971

ph3:
  P    -0.0041     0.5472     0.0000
  H    -0.6045    -0.1814     1.0377
  H    -0.6045    -0.1814    -1.0377
  H     1.1930    -0.1844     0.0000

basis:
6-31G*
nah:
  Na 0 0  0.9571
  H  0 0 -0.9571

restart:
no
test_basis:
6-31G*
beh2:
    Be     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000     0.0000000000     1.3342153178
     H     0.0000000000     0.0000000000    -1.3342153178

method:
HFS
followed:

fzv:

lih:
      Li     0.0000000000     0.0000000000     0.2936148994
       H     0.0000000000     0.0000000000    -1.3419237162

fixed:

test_method:
HFS
label:
dft set test series
b2h6:
     H     1.0369050385     0.0000000000     1.4625096424
     H    -1.0369050385    -0.0000000000     1.4625096424
     B     0.0000000000    -0.0000000000     0.8890284659
     H    -0.0000000000     0.9696027632     0.0000000000
     H    -0.0000000000    -0.9696027632     0.0000000000
     B     0.0000000000    -0.0000000000    -0.8890284659
     H     1.0369050385     0.0000000000    -1.4625096424
     H    -1.0369050385     0.0000000000    -1.4625096424

c2h2:
     H     0.0000000000     0.0000000000     1.6496819172
     C     0.0000000000     0.0000000000     0.5927241884
     C     0.0000000000     0.0000000000    -0.5927241884
     H     0.0000000000     0.0000000000    -1.6496819172

c2h4:
     C     0.0000000000     0.0000000000     0.6584663935
     C     0.0000000000     0.0000000000    -0.6584663935
     H     0.9143341544     0.0000000000    -1.2257013122
     H    -0.9143341544     0.0000000000    -1.2257013122
     H     0.9143341544     0.0000000000     1.2257013122
     H    -0.9143341544     0.0000000000     1.2257013122

state:
1
molecule:
    N    -0.0034916912     0.0850981908     0.0000000000
    H    -0.4697337384    -0.2845917194     0.8068357296
    H    -0.4697337384    -0.2845917194    -0.8068357296
    H     0.9276944781    -0.2863720340    -0.0000000000

sih2:
 Si  0.00   0.0000  0.02361
  H  0.00  -1.0971 -1.01181
  H  0.00   1.0971 -1.01181

test_grid:
default ultrafine
hf:
     H     0.0000000000     0.0000000000     0.9051021455
     F     0.0000000000     0.0000000000    -0.0058532739

checkpoint:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_nh3hfsultrafine631gsauto.in0000644001335200001440000000322510250460743024646 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: dft set test series
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     N     [    -0.003491691200     0.085098190800     0.000000000000 ]
     H     [    -0.469733738400    -0.284591719400     0.806835729600 ]
     H     [    -0.469733738400    -0.284591719400    -0.806835729600 ]
     H     [     0.927694478100    -0.286372034000    -0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFS"
    integrator: (grid = ultrafine)
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_nh3hfsultrafine631gsauto.out0000644001335200001440000002461710250460743025057 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n68
  Start Time: Sun Jan  9 18:51:26 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Molecule: setting point group to cs

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     2
      Maximum orthogonalization residual = 2.1965
      Minimum orthogonalization residual = 0.261971
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978937 bytes
      nuclear repulsion energy =   12.0685504881

                       802 integrals
      iter     1 energy =  -55.1978447824 delta = 5.97401e-01
                       802 integrals
      iter     2 energy =  -55.4391991076 delta = 1.88653e-01
                       802 integrals
      iter     3 energy =  -55.4516684894 delta = 4.72944e-02
                       802 integrals
      iter     4 energy =  -55.4526192503 delta = 1.69268e-02
                       802 integrals
      iter     5 energy =  -55.4526577029 delta = 3.50581e-03
                       802 integrals
      iter     6 energy =  -55.4526600361 delta = 9.71130e-04
                       802 integrals
      iter     7 energy =  -55.4526600368 delta = 1.41636e-05

      HOMO is     4  A' =  -0.352147
      LUMO is     5  A' =   0.650176

      total scf energy =  -55.4526600368

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            15     6
        Maximum orthogonalization residual = 5.26921
        Minimum orthogonalization residual = 0.0218217
        The number of electrons in the projected density = 9.9762

  docc = [ 4 1 ]
  nbasis = 21

  Molecular formula H3N

  MPQC options:
    matrixkit     = 
    filename      = dft_nh3hfsultrafine631gsauto
    restart_file  = dft_nh3hfsultrafine631gsauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 127607 bytes
  integral cache = 31868697 bytes
  nuclear repulsion energy =   12.0685504881

                 26782 integrals
  Total integration points = 5392
  Integrated electron density error = -0.000314006674
  iter     1 energy =  -55.3091173322 delta = 1.79399e-01
                 26782 integrals
  Total integration points = 15032
  Integrated electron density error = -0.000020551186
  iter     2 energy =  -55.4131813774 delta = 5.31193e-02
                 26782 integrals
  Total integration points = 15032
  Integrated electron density error = -0.000017959621
  iter     3 energy =  -55.4033417096 delta = 2.72745e-02
                 26782 integrals
  Total integration points = 15032
  Integrated electron density error = -0.000018387462
  iter     4 energy =  -55.4332530526 delta = 1.57063e-02
                 26782 integrals
  Total integration points = 32720
  Integrated electron density error = -0.000004795713
  iter     5 energy =  -55.4334524868 delta = 2.00294e-03
                 26782 integrals
  Total integration points = 32720
  Integrated electron density error = -0.000004797711
  iter     6 energy =  -55.4334567053 delta = 2.60438e-04
                 26782 integrals
  Total integration points = 159328
  Integrated electron density error = -0.000000000316
  iter     7 energy =  -55.4334570256 delta = 1.71818e-05
                 26782 integrals
  Total integration points = 159328
  Integrated electron density error = -0.000000000316
  iter     8 energy =  -55.4334570261 delta = 2.38282e-06
                 26782 integrals
  Total integration points = 406836
  Integrated electron density error = -0.000000000109
  iter     9 energy =  -55.4334570533 delta = 2.20907e-07
                 26782 integrals
  Total integration points = 406836
  Integrated electron density error = -0.000000000109
  iter    10 energy =  -55.4334570533 delta = 2.04548e-08

  HOMO is     4  A' =  -0.146781
  LUMO is     5  A' =   0.096752

  total scf energy =  -55.4334570533

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 406836
  Integrated electron density error = 0.000000000077
  Total Gradient:
       1   N  -0.0000780911  -0.0349434644  -0.0000000000
       2   H   0.0149085377   0.0116338084  -0.0257851725
       3   H   0.0149085376   0.0116338084   0.0257851725
       4   H  -0.0297389842   0.0116758476   0.0000000000
Value of the MolecularEnergy:  -55.4334570533


  Gradient of the MolecularEnergy:
      1   -0.0128011339
      2    0.0000226831
      3   -0.0538682686
      4    0.0000003126

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.858607e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.858607e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H3N
      molecule: (
        symmetry = cs
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     N [    0.0000768260     0.0657527535    -0.0000000000]
           2     H [   -0.4661652212    -0.3039371567     0.8068357296]
           3     H [   -0.4661652212    -0.3039371567    -0.8068357296]
           4     H [    0.9312629953    -0.3057174713     0.0000000000]
        }
      )
      Atomic Masses:
         14.00307    1.00783    1.00783    1.00783

      Bonds:
        STRE       s1     1.00251    1    2         N-H
        STRE       s2     1.00251    1    3         N-H
        STRE       s3     1.00255    1    4         N-H
      Bends:
        BEND       b1   107.18415    2    1    3      H-N-H
        BEND       b2   107.17750    2    1    4      H-N-H
        BEND       b3   107.17750    3    1    4      H-N-H
      Out of Plane:
        OUT        o1    60.15594    2    1    3    4   H-N-H-H
        OUT        o2   -60.15594    3    1    2    4   H-N-H-H
        OUT        o3    60.15952    4    1    2    3   H-N-H-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 21
      nshell = 10
      nprim  = 23
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    N   -1.146688  3.500123  4.638081  0.008484
        2    H    0.382230  0.617770
        3    H    0.382230  0.617770
        4    H    0.382228  0.617772

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 4 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned ultrafine grid employed
  The following keywords in "dft_nh3hfsultrafine631gsauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         18.33 18.32
  NAO:                         0.02  0.01
  calc:                       18.21 18.22
    compute gradient:          9.03  9.03
      nuc rep:                 0.00  0.00
      one electron gradient:   0.01  0.01
      overlap gradient:        0.00  0.00
      two electron gradient:   9.02  9.02
        grad:                  9.02  9.02
          integrate:           8.90  8.90
          two-body:            0.04  0.04
            contribution:      0.03  0.03
              start thread:    0.03  0.03
              stop thread:     0.00  0.00
            setup:             0.01  0.01
    vector:                    9.18  9.18
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.01  0.01
      fock:                    9.08  9.08
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:             9.01  9.02
        local data:            0.00  0.00
        setup:                 0.02  0.01
        start thread:          0.02  0.03
        stop thread:           0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.01  0.01
  input:                       0.10  0.09
    vector:                    0.02  0.02
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.01  0.00
      fock:                    0.00  0.01
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.00
          start thread:        0.00  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.00  0.00

  End Time: Sun Jan  9 18:51:45 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_nh3hfsultrafine631gsauto.qci0000644001335200001440000000737010250460743025021 0ustar  cljanssusersh2:
  H     0.0000000000     0.0000000000     0.3649837261
  H     0.0000000000     0.0000000000    -0.3649837261

frequencies:
no
test_molecule_symmetry:
auto auto auto auto auto auto auto auto auto auto                        c2v  d2h  c2v  c2v  cs   c2v  c2v

alh:
  Al  0.00  0.00  -0.001118
   H  0.00  0.00   1.651118

gradient:
yes
socc:
auto
test_molecule_docc:
-    -    -    -    -    -    -    -    -    -                        -    -    -   5,0,1,2 -  -    -

optimize:
no
docc:
-
fzc:

hcl:
    H     0.0000     0.0000     0.6331
   Cl     0.0000     0.0000    -0.6331

h2o:
  O   -0.0643722169     0.0000000000     0.0000000000
  H    0.5089952746     0.0000000000     0.7540982555
  H    0.5089952746     0.0000000000    -0.7540982555

ch4:
     C     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000    -0.8847967232    -0.6256580847
     H     0.0000000000     0.8847967232    -0.6256580847
     H    -0.8847967232     0.0000000000     0.6256580847
     H     0.8847967232     0.0000000000     0.6256580847

grid:
ultrafine
test_molecule:
h2   lih  beh2 b2h6 nh3  ch4  c2h4 c2h2 h2o  hf                        nah  mgh2 alh  sih2 ph3  h2s  hcl

nh3:
    N    -0.0034916912     0.0850981908     0.0000000000
    H    -0.4697337384    -0.2845917194     0.8068357296
    H    -0.4697337384    -0.2845917194    -0.8068357296
    H     0.9276944781    -0.2863720340    -0.0000000000

mgh2:
  Mg 0.00 0.00  0.00000
  H  0.00 0.00  1.71781
  H  0.00 0.00 -1.71781

h2s:
    S     0.0000     0.0000     0.6043
    H     0.9730     0.0000    -0.2971
    H    -0.9730     0.0000    -0.2971

ph3:
  P    -0.0041     0.5472     0.0000
  H    -0.6045    -0.1814     1.0377
  H    -0.6045    -0.1814    -1.0377
  H     1.1930    -0.1844     0.0000

basis:
6-31G*
nah:
  Na 0 0  0.9571
  H  0 0 -0.9571

restart:
no
test_basis:
6-31G*
beh2:
    Be     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000     0.0000000000     1.3342153178
     H     0.0000000000     0.0000000000    -1.3342153178

method:
HFS
followed:

fzv:

lih:
      Li     0.0000000000     0.0000000000     0.2936148994
       H     0.0000000000     0.0000000000    -1.3419237162

fixed:

test_method:
HFS
label:
dft set test series
b2h6:
     H     1.0369050385     0.0000000000     1.4625096424
     H    -1.0369050385    -0.0000000000     1.4625096424
     B     0.0000000000    -0.0000000000     0.8890284659
     H    -0.0000000000     0.9696027632     0.0000000000
     H    -0.0000000000    -0.9696027632     0.0000000000
     B     0.0000000000    -0.0000000000    -0.8890284659
     H     1.0369050385     0.0000000000    -1.4625096424
     H    -1.0369050385     0.0000000000    -1.4625096424

c2h2:
     H     0.0000000000     0.0000000000     1.6496819172
     C     0.0000000000     0.0000000000     0.5927241884
     C     0.0000000000     0.0000000000    -0.5927241884
     H     0.0000000000     0.0000000000    -1.6496819172

c2h4:
     C     0.0000000000     0.0000000000     0.6584663935
     C     0.0000000000     0.0000000000    -0.6584663935
     H     0.9143341544     0.0000000000    -1.2257013122
     H    -0.9143341544     0.0000000000    -1.2257013122
     H     0.9143341544     0.0000000000     1.2257013122
     H    -0.9143341544     0.0000000000     1.2257013122

state:
1
molecule:
    N    -0.0034916912     0.0850981908     0.0000000000
    H    -0.4697337384    -0.2845917194     0.8068357296
    H    -0.4697337384    -0.2845917194    -0.8068357296
    H     0.9276944781    -0.2863720340    -0.0000000000

sih2:
 Si  0.00   0.0000  0.02361
  H  0.00  -1.0971 -1.01181
  H  0.00   1.0971 -1.01181

test_grid:
default ultrafine
hf:
     H     0.0000000000     0.0000000000     0.9051021455
     F     0.0000000000     0.0000000000    -0.0058532739

checkpoint:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_ph3hfs631gscs.in0000644001335200001440000000312710250460743022374 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: dft set test series
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     P     [    -0.004100000000     0.547200000000     0.000000000000 ]
     H     [    -0.604500000000    -0.181400000000     1.037700000000 ]
     H     [    -0.604500000000    -0.181400000000    -1.037700000000 ]
     H     [     1.193000000000    -0.184400000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_ph3hfs631gscs.out0000644001335200001440000002511210250460743022573 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:53:34 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             9     3
      Maximum orthogonalization residual = 1.97407
      Minimum orthogonalization residual = 0.281664
      docc = [ 7 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   17.7386864920

                      3634 integrals
      iter     1 energy = -338.3061230253 delta = 6.59456e-01
                      3622 integrals
      iter     2 energy = -338.6299941402 delta = 1.83043e-01
                      3634 integrals
      iter     3 energy = -338.6346370836 delta = 2.15907e-02
                      3630 integrals
      iter     4 energy = -338.6350035244 delta = 8.43785e-03
                      3634 integrals
      iter     5 energy = -338.6350163964 delta = 1.31845e-03
                      3632 integrals
      iter     6 energy = -338.6350165986 delta = 1.95700e-04
                      3634 integrals
      iter     7 energy = -338.6350166219 delta = 5.43256e-06

      HOMO is     7  A' =  -0.292269
      LUMO is     3  A" =   0.487395

      total scf energy = -338.6350166219

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            18     7
        Maximum orthogonalization residual = 4.83858
        Minimum orthogonalization residual = 0.0117473
        The number of electrons in the projected density = 17.9733

  docc = [ 7 2 ]
  nbasis = 25

  Molecular formula H3P

  MPQC options:
    matrixkit     = 
    filename      = dft_ph3hfs631gscs
    restart_file  = dft_ph3hfs631gscs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 145098 bytes
  integral cache = 31849702 bytes
  nuclear repulsion energy =   17.7386864920

                 52301 integrals
  Total integration points = 7026
  Integrated electron density error = 0.000037705762
  iter     1 energy = -340.3157985090 delta = 3.00211e-01
                 52318 integrals
  Total integration points = 18470
  Integrated electron density error = 0.000018879312
  iter     2 energy = -340.4987940755 delta = 8.81208e-02
                 52293 integrals
  Total integration points = 18470
  Integrated electron density error = 0.000011483563
  iter     3 energy = -340.5068924087 delta = 3.24350e-02
                 52225 integrals
  Total integration points = 18470
  Integrated electron density error = 0.000013495315
  iter     4 energy = -340.5129881950 delta = 1.41388e-02
                 52318 integrals
  Total integration points = 39232
  Integrated electron density error = 0.000001604919
  iter     5 energy = -340.5134454472 delta = 3.21300e-03
                 52237 integrals
  Total integration points = 39232
  Integrated electron density error = 0.000001568720
  iter     6 energy = -340.5134843344 delta = 6.97306e-04
                 52318 integrals
  Total integration points = 70998
  Integrated electron density error = -0.000002266671
  iter     7 energy = -340.5134829660 delta = 2.16835e-05
                 52267 integrals
  Total integration points = 70998
  Integrated electron density error = -0.000002266953
  iter     8 energy = -340.5134829689 delta = 5.68936e-06
                 52318 integrals
  Total integration points = 70998
  Integrated electron density error = -0.000002266929
  iter     9 energy = -340.5134829690 delta = 1.28765e-06
                 52257 integrals
  Total integration points = 70998
  Integrated electron density error = -0.000002266948
  iter    10 energy = -340.5134829690 delta = 3.57085e-07
                 52318 integrals
  Total integration points = 70998
  Integrated electron density error = -0.000002266948
  iter    11 energy = -340.5134829690 delta = 5.23310e-08
                 52310 integrals
  Total integration points = 70998
  Integrated electron density error = -0.000002266948
  iter    12 energy = -340.5134829690 delta = 2.44098e-08

  HOMO is     7  A' =  -0.188804
  LUMO is     3  A" =   0.050192

  total scf energy = -340.5134829690

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 70998
  Integrated electron density error = -0.000002267358
  Total Gradient:
       1   P  -0.0000838074  -0.0421671211  -0.0000000000
       2   H   0.0086192019   0.0140440429  -0.0148961899
       3   H   0.0086192019   0.0140440429   0.0148961899
       4   H  -0.0171545964   0.0140790353  -0.0000000000
Value of the MolecularEnergy: -340.5134829690


  Gradient of the MolecularEnergy:
      1   -0.0259945896
      2    0.0000196635
      3   -0.0284128905
      4   -0.0000195357

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.322552e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.322552e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H3P
      molecule: (
        symmetry = cs
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     P [   -0.0041000000     0.5472000000     0.0000000000]
           2     H [   -0.6045000000    -0.1814000000     1.0377000000]
           3     H [   -0.6045000000    -0.1814000000    -1.0377000000]
           4     H [    1.1930000000    -0.1844000000     0.0000000000]
        }
      )
      Atomic Masses:
         30.97376    1.00783    1.00783    1.00783

      Bonds:
        STRE       s1     1.40291    1    2         P-H
        STRE       s2     1.40291    1    3         P-H
        STRE       s3     1.40296    1    4         P-H
      Bends:
        BEND       b1    95.40769    2    1    3      H-P-H
        BEND       b2    95.41371    2    1    4      H-P-H
        BEND       b3    95.41371    3    1    4      H-P-H
      Out of Plane:
        OUT        o1    81.94485    2    1    3    4   H-P-H-H
        OUT        o2   -81.94485    3    1    2    4   H-P-H-H
        OUT        o3    81.94082    4    1    2    3   H-P-H-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 25
      nshell = 11
      nprim  = 29
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    P   -0.114819  5.569009  9.518486  0.027324
        2    H    0.038271  0.961729
        3    H    0.038271  0.961729
        4    H    0.038276  0.961724

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 9
      docc = [ 7 2 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "dft_ph3hfs631gscs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         6.82 6.83
  NAO:                        0.01 0.01
  calc:                       6.70 6.71
    compute gradient:         1.95 1.96
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  1.94 1.94
        grad:                 1.94 1.94
          integrate:          1.69 1.68
          two-body:           0.14 0.14
            contribution:     0.07 0.07
              start thread:   0.07 0.07
              stop thread:    0.00 0.00
            setup:            0.07 0.06
    vector:                   4.75 4.75
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   4.61 4.61
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            4.41 4.40
        local data:           0.01 0.00
        setup:                0.01 0.01
        start thread:         0.15 0.16
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.10 0.10
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:53:41 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_ph3hfs631gscs.qci0000644001335200001440000000724410250460743022546 0ustar  cljanssusersh2:
  H     0.0000000000     0.0000000000     0.3649837261
  H     0.0000000000     0.0000000000    -0.3649837261

frequencies:
no
test_molecule_symmetry:
auto auto auto auto auto auto auto auto auto auto                        c2v  d2h  c2v  c2v  cs   c2v  c2v

alh:
  Al  0.00  0.00  -0.001118
   H  0.00  0.00   1.651118

gradient:
yes
socc:
auto
test_molecule_docc:
-    -    -    -    -    -    -    -    -    -                        -    -    -   5,0,1,2 -  -    -

optimize:
no
docc:
-
fzc:

hcl:
    H     0.0000     0.0000     0.6331
   Cl     0.0000     0.0000    -0.6331

h2o:
  O   -0.0643722169     0.0000000000     0.0000000000
  H    0.5089952746     0.0000000000     0.7540982555
  H    0.5089952746     0.0000000000    -0.7540982555

ch4:
     C     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000    -0.8847967232    -0.6256580847
     H     0.0000000000     0.8847967232    -0.6256580847
     H    -0.8847967232     0.0000000000     0.6256580847
     H     0.8847967232     0.0000000000     0.6256580847

grid:
default
test_molecule:
h2   lih  beh2 b2h6 nh3  ch4  c2h4 c2h2 h2o  hf                        nah  mgh2 alh  sih2 ph3  h2s  hcl

nh3:
    N    -0.0034916912     0.0850981908     0.0000000000
    H    -0.4697337384    -0.2845917194     0.8068357296
    H    -0.4697337384    -0.2845917194    -0.8068357296
    H     0.9276944781    -0.2863720340    -0.0000000000

mgh2:
  Mg 0.00 0.00  0.00000
  H  0.00 0.00  1.71781
  H  0.00 0.00 -1.71781

h2s:
    S     0.0000     0.0000     0.6043
    H     0.9730     0.0000    -0.2971
    H    -0.9730     0.0000    -0.2971

ph3:
  P    -0.0041     0.5472     0.0000
  H    -0.6045    -0.1814     1.0377
  H    -0.6045    -0.1814    -1.0377
  H     1.1930    -0.1844     0.0000

basis:
6-31G*
nah:
  Na 0 0  0.9571
  H  0 0 -0.9571

restart:
no
test_basis:
6-31G*
beh2:
    Be     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000     0.0000000000     1.3342153178
     H     0.0000000000     0.0000000000    -1.3342153178

method:
HFS
followed:

fzv:

lih:
      Li     0.0000000000     0.0000000000     0.2936148994
       H     0.0000000000     0.0000000000    -1.3419237162

fixed:

test_method:
HFS
label:
dft set test series
b2h6:
     H     1.0369050385     0.0000000000     1.4625096424
     H    -1.0369050385    -0.0000000000     1.4625096424
     B     0.0000000000    -0.0000000000     0.8890284659
     H    -0.0000000000     0.9696027632     0.0000000000
     H    -0.0000000000    -0.9696027632     0.0000000000
     B     0.0000000000    -0.0000000000    -0.8890284659
     H     1.0369050385     0.0000000000    -1.4625096424
     H    -1.0369050385     0.0000000000    -1.4625096424

c2h2:
     H     0.0000000000     0.0000000000     1.6496819172
     C     0.0000000000     0.0000000000     0.5927241884
     C     0.0000000000     0.0000000000    -0.5927241884
     H     0.0000000000     0.0000000000    -1.6496819172

c2h4:
     C     0.0000000000     0.0000000000     0.6584663935
     C     0.0000000000     0.0000000000    -0.6584663935
     H     0.9143341544     0.0000000000    -1.2257013122
     H    -0.9143341544     0.0000000000    -1.2257013122
     H     0.9143341544     0.0000000000     1.2257013122
     H    -0.9143341544     0.0000000000     1.2257013122

state:
1
molecule:
  P    -0.0041     0.5472     0.0000
  H    -0.6045    -0.1814     1.0377
  H    -0.6045    -0.1814    -1.0377
  H     1.1930    -0.1844     0.0000

sih2:
 Si  0.00   0.0000  0.02361
  H  0.00  -1.0971 -1.01181
  H  0.00   1.0971 -1.01181

test_grid:
default ultrafine
hf:
     H     0.0000000000     0.0000000000     0.9051021455
     F     0.0000000000     0.0000000000    -0.0058532739

checkpoint:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_ph3hfsultrafine631gscs.in0000644001335200001440000000322310250460743024303 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: dft set test series
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     P     [    -0.004100000000     0.547200000000     0.000000000000 ]
     H     [    -0.604500000000    -0.181400000000     1.037700000000 ]
     H     [    -0.604500000000    -0.181400000000    -1.037700000000 ]
     H     [     1.193000000000    -0.184400000000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFS"
    integrator: (grid = ultrafine)
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_ph3hfsultrafine631gscs.out0000644001335200001440000002530710250460743024513 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n82
  Start Time: Sun Jan  9 18:53:49 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             9     3
      Maximum orthogonalization residual = 1.97407
      Minimum orthogonalization residual = 0.281664
      docc = [ 7 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   17.7386864920

                      3634 integrals
      iter     1 energy = -338.3061230253 delta = 6.59456e-01
                      3622 integrals
      iter     2 energy = -338.6299941402 delta = 1.83043e-01
                      3634 integrals
      iter     3 energy = -338.6346370836 delta = 2.15907e-02
                      3630 integrals
      iter     4 energy = -338.6350035244 delta = 8.43785e-03
                      3634 integrals
      iter     5 energy = -338.6350163964 delta = 1.31845e-03
                      3632 integrals
      iter     6 energy = -338.6350165986 delta = 1.95700e-04
                      3634 integrals
      iter     7 energy = -338.6350166219 delta = 5.43256e-06

      HOMO is     7  A' =  -0.292269
      LUMO is     3  A" =   0.487395

      total scf energy = -338.6350166219

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            18     7
        Maximum orthogonalization residual = 4.83858
        Minimum orthogonalization residual = 0.0117473
        The number of electrons in the projected density = 17.9733

  docc = [ 7 2 ]
  nbasis = 25

  Molecular formula H3P

  MPQC options:
    matrixkit     = 
    filename      = dft_ph3hfsultrafine631gscs
    restart_file  = dft_ph3hfsultrafine631gscs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 145098 bytes
  integral cache = 31849702 bytes
  nuclear repulsion energy =   17.7386864920

                 52301 integrals
  Total integration points = 7026
  Integrated electron density error = 0.000037705762
  iter     1 energy = -340.3157985090 delta = 3.00211e-01
                 52318 integrals
  Total integration points = 18470
  Integrated electron density error = 0.000018879312
  iter     2 energy = -340.4987940755 delta = 8.81208e-02
                 52293 integrals
  Total integration points = 18470
  Integrated electron density error = 0.000011483563
  iter     3 energy = -340.5068924087 delta = 3.24350e-02
                 52225 integrals
  Total integration points = 18470
  Integrated electron density error = 0.000013495315
  iter     4 energy = -340.5129881950 delta = 1.41388e-02
                 52318 integrals
  Total integration points = 39232
  Integrated electron density error = 0.000001604919
  iter     5 energy = -340.5134454472 delta = 3.21300e-03
                 52237 integrals
  Total integration points = 39232
  Integrated electron density error = 0.000001568720
  iter     6 energy = -340.5134843344 delta = 6.97306e-04
                 52318 integrals
  Total integration points = 178638
  Integrated electron density error = -0.000000001493
  iter     7 energy = -340.5134830004 delta = 2.16835e-05
                 52267 integrals
  Total integration points = 178638
  Integrated electron density error = -0.000000001493
  iter     8 energy = -340.5134830033 delta = 5.74325e-06
                 52318 integrals
  Total integration points = 447358
  Integrated electron density error = 0.000000000250
  iter     9 energy = -340.5134830084 delta = 1.29583e-06
                 52293 integrals
  Total integration points = 447358
  Integrated electron density error = 0.000000000249
  iter    10 energy = -340.5134830084 delta = 3.63447e-07
                 52318 integrals
  Total integration points = 447358
  Integrated electron density error = 0.000000000250
  iter    11 energy = -340.5134830084 delta = 4.83351e-08
                 52310 integrals
  Total integration points = 447358
  Integrated electron density error = 0.000000000251
  iter    12 energy = -340.5134830084 delta = 2.27264e-08

  HOMO is     7  A' =  -0.188804
  LUMO is     3  A" =   0.050192

  total scf energy = -340.5134830084

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 447358
  Integrated electron density error = -0.000000000113
  Total Gradient:
       1   P  -0.0000840722  -0.0421671644  -0.0000000000
       2   H   0.0086192414   0.0140439800  -0.0148962299
       3   H   0.0086192414   0.0140439800   0.0148962299
       4   H  -0.0171544105   0.0140792044   0.0000000000
Value of the MolecularEnergy: -340.5134830084


  Gradient of the MolecularEnergy:
      1   -0.0259946151
      2    0.0000198166
      3   -0.0284128434
      4   -0.0000196269

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.433780e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.433780e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H3P
      molecule: (
        symmetry = cs
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     P [   -0.0041000000     0.5472000000     0.0000000000]
           2     H [   -0.6045000000    -0.1814000000     1.0377000000]
           3     H [   -0.6045000000    -0.1814000000    -1.0377000000]
           4     H [    1.1930000000    -0.1844000000     0.0000000000]
        }
      )
      Atomic Masses:
         30.97376    1.00783    1.00783    1.00783

      Bonds:
        STRE       s1     1.40291    1    2         P-H
        STRE       s2     1.40291    1    3         P-H
        STRE       s3     1.40296    1    4         P-H
      Bends:
        BEND       b1    95.40769    2    1    3      H-P-H
        BEND       b2    95.41371    2    1    4      H-P-H
        BEND       b3    95.41371    3    1    4      H-P-H
      Out of Plane:
        OUT        o1    81.94485    2    1    3    4   H-P-H-H
        OUT        o2   -81.94485    3    1    2    4   H-P-H-H
        OUT        o3    81.94082    4    1    2    3   H-P-H-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 25
      nshell = 11
      nprim  = 29
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    P   -0.114819  5.569009  9.518487  0.027324
        2    H    0.038272  0.961728
        3    H    0.038272  0.961728
        4    H    0.038276  0.961724

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 9
      docc = [ 7 2 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned ultrafine grid employed
  The following keywords in "dft_ph3hfsultrafine631gscs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         31.85 31.88
  NAO:                         0.02  0.01
  calc:                       31.73 31.75
    compute gradient:         10.89 10.89
      nuc rep:                 0.00  0.00
      one electron gradient:   0.02  0.01
      overlap gradient:        0.00  0.00
      two electron gradient:  10.87 10.87
        grad:                 10.87 10.87
          integrate:          10.62 10.62
          two-body:            0.13  0.14
            contribution:      0.07  0.07
              start thread:    0.07  0.07
              stop thread:     0.00  0.00
            setup:             0.06  0.06
    vector:                   20.84 20.86
      density:                 0.00  0.00
      evals:                   0.01  0.00
      extrap:                  0.01  0.01
      fock:                   20.69 20.71
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:            20.50 20.51
        local data:            0.00  0.00
        setup:                 0.01  0.01
        start thread:          0.16  0.16
        stop thread:           0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.01  0.01
  input:                       0.10  0.11
    vector:                    0.03  0.03
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.01  0.00
      fock:                    0.01  0.02
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.01
          start thread:        0.00  0.01
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.01  0.00

  End Time: Sun Jan  9 18:54:20 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_ph3hfsultrafine631gscs.qci0000644001335200001440000000724610250460743024462 0ustar  cljanssusersh2:
  H     0.0000000000     0.0000000000     0.3649837261
  H     0.0000000000     0.0000000000    -0.3649837261

frequencies:
no
test_molecule_symmetry:
auto auto auto auto auto auto auto auto auto auto                        c2v  d2h  c2v  c2v  cs   c2v  c2v

alh:
  Al  0.00  0.00  -0.001118
   H  0.00  0.00   1.651118

gradient:
yes
socc:
auto
test_molecule_docc:
-    -    -    -    -    -    -    -    -    -                        -    -    -   5,0,1,2 -  -    -

optimize:
no
docc:
-
fzc:

hcl:
    H     0.0000     0.0000     0.6331
   Cl     0.0000     0.0000    -0.6331

h2o:
  O   -0.0643722169     0.0000000000     0.0000000000
  H    0.5089952746     0.0000000000     0.7540982555
  H    0.5089952746     0.0000000000    -0.7540982555

ch4:
     C     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000    -0.8847967232    -0.6256580847
     H     0.0000000000     0.8847967232    -0.6256580847
     H    -0.8847967232     0.0000000000     0.6256580847
     H     0.8847967232     0.0000000000     0.6256580847

grid:
ultrafine
test_molecule:
h2   lih  beh2 b2h6 nh3  ch4  c2h4 c2h2 h2o  hf                        nah  mgh2 alh  sih2 ph3  h2s  hcl

nh3:
    N    -0.0034916912     0.0850981908     0.0000000000
    H    -0.4697337384    -0.2845917194     0.8068357296
    H    -0.4697337384    -0.2845917194    -0.8068357296
    H     0.9276944781    -0.2863720340    -0.0000000000

mgh2:
  Mg 0.00 0.00  0.00000
  H  0.00 0.00  1.71781
  H  0.00 0.00 -1.71781

h2s:
    S     0.0000     0.0000     0.6043
    H     0.9730     0.0000    -0.2971
    H    -0.9730     0.0000    -0.2971

ph3:
  P    -0.0041     0.5472     0.0000
  H    -0.6045    -0.1814     1.0377
  H    -0.6045    -0.1814    -1.0377
  H     1.1930    -0.1844     0.0000

basis:
6-31G*
nah:
  Na 0 0  0.9571
  H  0 0 -0.9571

restart:
no
test_basis:
6-31G*
beh2:
    Be     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000     0.0000000000     1.3342153178
     H     0.0000000000     0.0000000000    -1.3342153178

method:
HFS
followed:

fzv:

lih:
      Li     0.0000000000     0.0000000000     0.2936148994
       H     0.0000000000     0.0000000000    -1.3419237162

fixed:

test_method:
HFS
label:
dft set test series
b2h6:
     H     1.0369050385     0.0000000000     1.4625096424
     H    -1.0369050385    -0.0000000000     1.4625096424
     B     0.0000000000    -0.0000000000     0.8890284659
     H    -0.0000000000     0.9696027632     0.0000000000
     H    -0.0000000000    -0.9696027632     0.0000000000
     B     0.0000000000    -0.0000000000    -0.8890284659
     H     1.0369050385     0.0000000000    -1.4625096424
     H    -1.0369050385     0.0000000000    -1.4625096424

c2h2:
     H     0.0000000000     0.0000000000     1.6496819172
     C     0.0000000000     0.0000000000     0.5927241884
     C     0.0000000000     0.0000000000    -0.5927241884
     H     0.0000000000     0.0000000000    -1.6496819172

c2h4:
     C     0.0000000000     0.0000000000     0.6584663935
     C     0.0000000000     0.0000000000    -0.6584663935
     H     0.9143341544     0.0000000000    -1.2257013122
     H    -0.9143341544     0.0000000000    -1.2257013122
     H     0.9143341544     0.0000000000     1.2257013122
     H    -0.9143341544     0.0000000000     1.2257013122

state:
1
molecule:
  P    -0.0041     0.5472     0.0000
  H    -0.6045    -0.1814     1.0377
  H    -0.6045    -0.1814    -1.0377
  H     1.1930    -0.1844     0.0000

sih2:
 Si  0.00   0.0000  0.02361
  H  0.00  -1.0971 -1.01181
  H  0.00   1.0971 -1.01181

test_grid:
default ultrafine
hf:
     H     0.0000000000     0.0000000000     0.9051021455
     F     0.0000000000     0.0000000000    -0.0058532739

checkpoint:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_sih2hfs631gsc2v.in0000644001335200001440000000310010250460743022623 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: dft set test series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Si     [     0.000000000000     0.000000000000     0.023610000000 ]
     H     [     0.000000000000    -1.097100000000    -1.011810000000 ]
     H     [     0.000000000000     1.097100000000    -1.011810000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 5 0 1 2 ]
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 5 0 1 2 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_sih2hfs631gsc2v.out0000644001335200001440000002353510250460743023042 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n86
  Start Time: Sun Jan  9 18:51:11 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 0 1 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  docc = [ 5 0 1 2 ]
  nbasis = 23

  Molecular formula H2Si

  MPQC options:
    matrixkit     = 
    filename      = dft_sih2hfs631gsc2v
    restart_file  = dft_sih2hfs631gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 132965 bytes
  integral cache = 31862619 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     3
      Maximum orthogonalization residual = 1.80415
      Minimum orthogonalization residual = 0.330505
      nuclear repulsion energy =   10.0631611498

                      2796 integrals
      iter     1 energy = -286.3662581425 delta = 6.84190e-01
                      2787 integrals
      iter     2 energy = -286.6598438145 delta = 1.78694e-01
                      2797 integrals
      iter     3 energy = -286.6643181933 delta = 2.23560e-02
                      2795 integrals
      iter     4 energy = -286.6644468649 delta = 4.84680e-03
                      2797 integrals
      iter     5 energy = -286.6644522415 delta = 9.27206e-04
                      2771 integrals
      iter     6 energy = -286.6644523382 delta = 1.08534e-04
                      2797 integrals
      iter     7 energy = -286.6644523028 delta = 7.07504e-06

      HOMO is     5  A1 =  -0.229589
      LUMO is     2  B1 =   0.220600

      total scf energy = -286.6644523028

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):            12     1     4     6
        Maximum orthogonalization residual = 4.39275
        Minimum orthogonalization residual = 0.00980738
        The number of electrons in the projected density = 15.9694

  nuclear repulsion energy =   10.0631611498

                 39014 integrals
  Total integration points = 5683
  Integrated electron density error = 0.000075145180
  iter     1 energy = -288.0645990983 delta = 3.25257e-01
                 38962 integrals
  Total integration points = 5683
  Integrated electron density error = 0.000178775795
  iter     2 energy = -288.2222119482 delta = 1.21280e-01
                 39024 integrals
  Total integration points = 14755
  Integrated electron density error = -0.000017244090
  iter     3 energy = -288.2361960212 delta = 4.49735e-02
                 38971 integrals
  Total integration points = 14755
  Integrated electron density error = -0.000019361136
  iter     4 energy = -288.2391353265 delta = 1.45727e-02
                 39024 integrals
  Total integration points = 31151
  Integrated electron density error = -0.000004244998
  iter     5 energy = -288.2391915450 delta = 1.91849e-03
                 38972 integrals
  Total integration points = 31151
  Integrated electron density error = -0.000004205449
  iter     6 energy = -288.2392176418 delta = 8.33455e-04
                 39024 integrals
  Total integration points = 55817
  Integrated electron density error = 0.000000160436
  iter     7 energy = -288.2392099218 delta = 1.17796e-04
                 39024 integrals
  Total integration points = 55817
  Integrated electron density error = 0.000000160484
  iter     8 energy = -288.2392099275 delta = 4.47996e-06
                 39021 integrals
  Total integration points = 55817
  Integrated electron density error = 0.000000160488
  iter     9 energy = -288.2392099313 delta = 5.96928e-06
                 38967 integrals
  Total integration points = 55817
  Integrated electron density error = 0.000000160481
  iter    10 energy = -288.2392099314 delta = 9.59355e-07
                 39024 integrals
  Total integration points = 55817
  Integrated electron density error = 0.000000160483
  iter    11 energy = -288.2392099314 delta = 7.58908e-08

  HOMO is     5  A1 =  -0.164441
  LUMO is     2  B1 =  -0.113839

  total scf energy = -288.2392099314

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 55817
  Integrated electron density error = 0.000000159924
  Total Gradient:
       1  Si  -0.0000000000   0.0000000000  -0.0298727687
       2   H  -0.0000000000   0.0116324929   0.0149363844
       3   H   0.0000000000  -0.0116324929   0.0149363844
Value of the MolecularEnergy: -288.2392099314


  Gradient of the MolecularEnergy:
      1   -0.0277052443
      2   -0.0000351108

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.789227e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.789227e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2Si
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1    Si [    0.0000000000     0.0000000000     0.0236100000]
           2     H [    0.0000000000    -1.0971000000    -1.0118100000]
           3     H [    0.0000000000     1.0971000000    -1.0118100000]
        }
      )
      Atomic Masses:
         27.97693    1.00783    1.00783

      Bonds:
        STRE       s1     1.50855    1    2         Si-H
        STRE       s2     1.50855    1    3         Si-H
      Bends:
        BEND       b1    93.31347    2    1    3      H-Si-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 23
      nshell = 9
      nprim  = 25
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1   Si    0.483821  5.731249  7.766026  0.018904
        2    H   -0.241911  1.241911
        3    H   -0.241911  1.241911

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 8
      docc = [ 5 0 1 2 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "dft_sih2hfs631gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         3.99 3.99
  NAO:                        0.01 0.01
  calc:                       3.92 3.92
    compute gradient:         1.13 1.13
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  1.12 1.11
        grad:                 1.12 1.11
          integrate:          0.91 0.90
          two-body:           0.09 0.09
            contribution:     0.03 0.03
              start thread:   0.03 0.03
              stop thread:    0.00 0.00
            setup:            0.06 0.06
    vector:                   2.79 2.79
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.04 0.01
      fock:                   2.58 2.59
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            2.39 2.41
        local data:           0.00 0.00
        setup:                0.03 0.01
        start thread:         0.11 0.12
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.02
      vector:                 0.03 0.03
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.02 0.02
          accum:              0.00 0.00
          ao_gmat:            0.00 0.01
            start thread:     0.00 0.01
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.01 0.00
          sum:                0.00 0.00
          symm:               0.01 0.01
  input:                      0.06 0.06

  End Time: Sun Jan  9 18:51:15 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_sih2hfs631gsc2v.qci0000644001335200001440000000715310250460743023005 0ustar  cljanssusersh2:
  H     0.0000000000     0.0000000000     0.3649837261
  H     0.0000000000     0.0000000000    -0.3649837261

frequencies:
no
test_molecule_symmetry:
auto auto auto auto auto auto auto auto auto auto                        c2v  d2h  c2v  c2v  cs   c2v  c2v

alh:
  Al  0.00  0.00  -0.001118
   H  0.00  0.00   1.651118

gradient:
yes
socc:
auto
test_molecule_docc:
-    -    -    -    -    -    -    -    -    -                        -    -    -   5,0,1,2 -  -    -

optimize:
no
docc:
5,0,1,2
fzc:

hcl:
    H     0.0000     0.0000     0.6331
   Cl     0.0000     0.0000    -0.6331

h2o:
  O   -0.0643722169     0.0000000000     0.0000000000
  H    0.5089952746     0.0000000000     0.7540982555
  H    0.5089952746     0.0000000000    -0.7540982555

ch4:
     C     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000    -0.8847967232    -0.6256580847
     H     0.0000000000     0.8847967232    -0.6256580847
     H    -0.8847967232     0.0000000000     0.6256580847
     H     0.8847967232     0.0000000000     0.6256580847

grid:
default
test_molecule:
h2   lih  beh2 b2h6 nh3  ch4  c2h4 c2h2 h2o  hf                        nah  mgh2 alh  sih2 ph3  h2s  hcl

nh3:
    N    -0.0034916912     0.0850981908     0.0000000000
    H    -0.4697337384    -0.2845917194     0.8068357296
    H    -0.4697337384    -0.2845917194    -0.8068357296
    H     0.9276944781    -0.2863720340    -0.0000000000

mgh2:
  Mg 0.00 0.00  0.00000
  H  0.00 0.00  1.71781
  H  0.00 0.00 -1.71781

h2s:
    S     0.0000     0.0000     0.6043
    H     0.9730     0.0000    -0.2971
    H    -0.9730     0.0000    -0.2971

ph3:
  P    -0.0041     0.5472     0.0000
  H    -0.6045    -0.1814     1.0377
  H    -0.6045    -0.1814    -1.0377
  H     1.1930    -0.1844     0.0000

basis:
6-31G*
nah:
  Na 0 0  0.9571
  H  0 0 -0.9571

restart:
no
test_basis:
6-31G*
beh2:
    Be     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000     0.0000000000     1.3342153178
     H     0.0000000000     0.0000000000    -1.3342153178

method:
HFS
followed:

fzv:

lih:
      Li     0.0000000000     0.0000000000     0.2936148994
       H     0.0000000000     0.0000000000    -1.3419237162

fixed:

test_method:
HFS
label:
dft set test series
b2h6:
     H     1.0369050385     0.0000000000     1.4625096424
     H    -1.0369050385    -0.0000000000     1.4625096424
     B     0.0000000000    -0.0000000000     0.8890284659
     H    -0.0000000000     0.9696027632     0.0000000000
     H    -0.0000000000    -0.9696027632     0.0000000000
     B     0.0000000000    -0.0000000000    -0.8890284659
     H     1.0369050385     0.0000000000    -1.4625096424
     H    -1.0369050385     0.0000000000    -1.4625096424

c2h2:
     H     0.0000000000     0.0000000000     1.6496819172
     C     0.0000000000     0.0000000000     0.5927241884
     C     0.0000000000     0.0000000000    -0.5927241884
     H     0.0000000000     0.0000000000    -1.6496819172

c2h4:
     C     0.0000000000     0.0000000000     0.6584663935
     C     0.0000000000     0.0000000000    -0.6584663935
     H     0.9143341544     0.0000000000    -1.2257013122
     H    -0.9143341544     0.0000000000    -1.2257013122
     H     0.9143341544     0.0000000000     1.2257013122
     H    -0.9143341544     0.0000000000     1.2257013122

state:
1
molecule:
 Si  0.00   0.0000  0.02361
  H  0.00  -1.0971 -1.01181
  H  0.00   1.0971 -1.01181

sih2:
 Si  0.00   0.0000  0.02361
  H  0.00  -1.0971 -1.01181
  H  0.00   1.0971 -1.01181

test_grid:
default ultrafine
hf:
     H     0.0000000000     0.0000000000     0.9051021455
     F     0.0000000000     0.0000000000    -0.0058532739

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_sih2hfsultrafine631gsc2v.in0000644001335200001440000000317410250460743024550 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: dft set test series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    Si     [     0.000000000000     0.000000000000     0.023610000000 ]
     H     [     0.000000000000    -1.097100000000    -1.011810000000 ]
     H     [     0.000000000000     1.097100000000    -1.011810000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    docc = [ 5 0 1 2 ]
    functional: name = "HFS"
    integrator: (grid = ultrafine)
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      docc = [ 5 0 1 2 ]
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_sih2hfsultrafine631gsc2v.out0000644001335200001440000002374210250460743024754 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n106
  Start Time: Sun Jan  9 18:51:42 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 0 1 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  docc = [ 5 0 1 2 ]
  nbasis = 23

  Molecular formula H2Si

  MPQC options:
    matrixkit     = 
    filename      = dft_sih2hfsultrafine631gsc2v
    restart_file  = dft_sih2hfsultrafine631gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 132965 bytes
  integral cache = 31862619 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     3
      Maximum orthogonalization residual = 1.80415
      Minimum orthogonalization residual = 0.330505
      nuclear repulsion energy =   10.0631611498

                      2796 integrals
      iter     1 energy = -286.3662581425 delta = 6.84190e-01
                      2787 integrals
      iter     2 energy = -286.6598438145 delta = 1.78694e-01
                      2797 integrals
      iter     3 energy = -286.6643181933 delta = 2.23560e-02
                      2795 integrals
      iter     4 energy = -286.6644468649 delta = 4.84680e-03
                      2797 integrals
      iter     5 energy = -286.6644522415 delta = 9.27206e-04
                      2771 integrals
      iter     6 energy = -286.6644523382 delta = 1.08534e-04
                      2797 integrals
      iter     7 energy = -286.6644523028 delta = 7.07504e-06

      HOMO is     5  A1 =  -0.229589
      LUMO is     2  B1 =   0.220600

      total scf energy = -286.6644523028

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):            12     1     4     6
        Maximum orthogonalization residual = 4.39275
        Minimum orthogonalization residual = 0.00980738
        The number of electrons in the projected density = 15.9694

  nuclear repulsion energy =   10.0631611498

                 39014 integrals
  Total integration points = 5683
  Integrated electron density error = 0.000075145180
  iter     1 energy = -288.0645990983 delta = 3.25257e-01
                 38962 integrals
  Total integration points = 5683
  Integrated electron density error = 0.000178775795
  iter     2 energy = -288.2222119482 delta = 1.21280e-01
                 39024 integrals
  Total integration points = 14755
  Integrated electron density error = -0.000017244090
  iter     3 energy = -288.2361960212 delta = 4.49735e-02
                 38971 integrals
  Total integration points = 14755
  Integrated electron density error = -0.000019361136
  iter     4 energy = -288.2391353265 delta = 1.45727e-02
                 39024 integrals
  Total integration points = 31151
  Integrated electron density error = -0.000004244998
  iter     5 energy = -288.2391915450 delta = 1.91849e-03
                 38972 integrals
  Total integration points = 31151
  Integrated electron density error = -0.000004205449
  iter     6 energy = -288.2392176418 delta = 8.33455e-04
                 39024 integrals
  Total integration points = 55817
  Integrated electron density error = 0.000000160436
  iter     7 energy = -288.2392099218 delta = 1.17796e-04
                 39024 integrals
  Total integration points = 346099
  Integrated electron density error = -0.000000001991
  iter     8 energy = -288.2392098172 delta = 4.47996e-06
                 39021 integrals
  Total integration points = 346099
  Integrated electron density error = -0.000000001991
  iter     9 energy = -288.2392098210 delta = 5.99267e-06
                 38967 integrals
  Total integration points = 346099
  Integrated electron density error = -0.000000001992
  iter    10 energy = -288.2392098211 delta = 9.57957e-07
                 39024 integrals
  Total integration points = 346099
  Integrated electron density error = -0.000000001990
  iter    11 energy = -288.2392098211 delta = 7.65356e-08

  HOMO is     5  A1 =  -0.164441
  LUMO is     2  B1 =  -0.113839

  total scf energy = -288.2392098211

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 346099
  Integrated electron density error = -0.000000002327
  Total Gradient:
       1  Si  -0.0000000000  -0.0000000000  -0.0298723692
       2   H  -0.0000000000   0.0116327396   0.0149361846
       3   H   0.0000000000  -0.0116327396   0.0149361846
Value of the MolecularEnergy: -288.2392098211


  Gradient of the MolecularEnergy:
      1   -0.0277050347
      2   -0.0000359850

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 7.979214e-09 (1.000000e-08) (computed)
      gradient_accuracy = 7.979214e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2Si
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1    Si [    0.0000000000     0.0000000000     0.0236100000]
           2     H [    0.0000000000    -1.0971000000    -1.0118100000]
           3     H [    0.0000000000     1.0971000000    -1.0118100000]
        }
      )
      Atomic Masses:
         27.97693    1.00783    1.00783

      Bonds:
        STRE       s1     1.50855    1    2         Si-H
        STRE       s2     1.50855    1    3         Si-H
      Bends:
        BEND       b1    93.31347    2    1    3      H-Si-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 23
      nshell = 9
      nprim  = 25
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1   Si    0.483821  5.731249  7.766026  0.018904
        2    H   -0.241911  1.241911
        3    H   -0.241911  1.241911

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 8
      docc = [ 5 0 1 2 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned ultrafine grid employed
  The following keywords in "dft_sih2hfsultrafine631gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         17.03 17.04
  NAO:                         0.01  0.01
  calc:                       16.96 16.96
    compute gradient:          5.77  5.77
      nuc rep:                 0.00  0.00
      one electron gradient:   0.01  0.01
      overlap gradient:        0.00  0.00
      two electron gradient:   5.76  5.76
        grad:                  5.76  5.76
          integrate:           5.55  5.56
          two-body:            0.09  0.09
            contribution:      0.04  0.03
              start thread:    0.04  0.03
              stop thread:     0.00  0.00
            setup:             0.05  0.06
    vector:                   11.19 11.19
      density:                 0.00  0.00
      evals:                   0.00  0.01
      extrap:                  0.03  0.01
      fock:                   10.99 10.99
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:            10.79 10.80
        local data:            0.00  0.00
        setup:                 0.04  0.01
        start thread:          0.11  0.12
        stop thread:           0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.03  0.02
      vector:                  0.04  0.03
        density:               0.01  0.00
        evals:                 0.00  0.00
        extrap:                0.01  0.00
        fock:                  0.01  0.02
          accum:               0.00  0.00
          ao_gmat:             0.00  0.01
            start thread:      0.00  0.01
            stop thread:       0.00  0.00
          init pmax:           0.00  0.00
          local data:          0.00  0.00
          setup:               0.00  0.00
          sum:                 0.00  0.00
          symm:                0.01  0.01
  input:                       0.06  0.06

  End Time: Sun Jan  9 18:51:59 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/dft_sih2hfsultrafine631gsc2v.qci0000644001335200001440000000715510250460743024721 0ustar  cljanssusersh2:
  H     0.0000000000     0.0000000000     0.3649837261
  H     0.0000000000     0.0000000000    -0.3649837261

frequencies:
no
test_molecule_symmetry:
auto auto auto auto auto auto auto auto auto auto                        c2v  d2h  c2v  c2v  cs   c2v  c2v

alh:
  Al  0.00  0.00  -0.001118
   H  0.00  0.00   1.651118

gradient:
yes
socc:
auto
test_molecule_docc:
-    -    -    -    -    -    -    -    -    -                        -    -    -   5,0,1,2 -  -    -

optimize:
no
docc:
5,0,1,2
fzc:

hcl:
    H     0.0000     0.0000     0.6331
   Cl     0.0000     0.0000    -0.6331

h2o:
  O   -0.0643722169     0.0000000000     0.0000000000
  H    0.5089952746     0.0000000000     0.7540982555
  H    0.5089952746     0.0000000000    -0.7540982555

ch4:
     C     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000    -0.8847967232    -0.6256580847
     H     0.0000000000     0.8847967232    -0.6256580847
     H    -0.8847967232     0.0000000000     0.6256580847
     H     0.8847967232     0.0000000000     0.6256580847

grid:
ultrafine
test_molecule:
h2   lih  beh2 b2h6 nh3  ch4  c2h4 c2h2 h2o  hf                        nah  mgh2 alh  sih2 ph3  h2s  hcl

nh3:
    N    -0.0034916912     0.0850981908     0.0000000000
    H    -0.4697337384    -0.2845917194     0.8068357296
    H    -0.4697337384    -0.2845917194    -0.8068357296
    H     0.9276944781    -0.2863720340    -0.0000000000

mgh2:
  Mg 0.00 0.00  0.00000
  H  0.00 0.00  1.71781
  H  0.00 0.00 -1.71781

h2s:
    S     0.0000     0.0000     0.6043
    H     0.9730     0.0000    -0.2971
    H    -0.9730     0.0000    -0.2971

ph3:
  P    -0.0041     0.5472     0.0000
  H    -0.6045    -0.1814     1.0377
  H    -0.6045    -0.1814    -1.0377
  H     1.1930    -0.1844     0.0000

basis:
6-31G*
nah:
  Na 0 0  0.9571
  H  0 0 -0.9571

restart:
no
test_basis:
6-31G*
beh2:
    Be     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000     0.0000000000     1.3342153178
     H     0.0000000000     0.0000000000    -1.3342153178

method:
HFS
followed:

fzv:

lih:
      Li     0.0000000000     0.0000000000     0.2936148994
       H     0.0000000000     0.0000000000    -1.3419237162

fixed:

test_method:
HFS
label:
dft set test series
b2h6:
     H     1.0369050385     0.0000000000     1.4625096424
     H    -1.0369050385    -0.0000000000     1.4625096424
     B     0.0000000000    -0.0000000000     0.8890284659
     H    -0.0000000000     0.9696027632     0.0000000000
     H    -0.0000000000    -0.9696027632     0.0000000000
     B     0.0000000000    -0.0000000000    -0.8890284659
     H     1.0369050385     0.0000000000    -1.4625096424
     H    -1.0369050385     0.0000000000    -1.4625096424

c2h2:
     H     0.0000000000     0.0000000000     1.6496819172
     C     0.0000000000     0.0000000000     0.5927241884
     C     0.0000000000     0.0000000000    -0.5927241884
     H     0.0000000000     0.0000000000    -1.6496819172

c2h4:
     C     0.0000000000     0.0000000000     0.6584663935
     C     0.0000000000     0.0000000000    -0.6584663935
     H     0.9143341544     0.0000000000    -1.2257013122
     H    -0.9143341544     0.0000000000    -1.2257013122
     H     0.9143341544     0.0000000000     1.2257013122
     H    -0.9143341544     0.0000000000     1.2257013122

state:
1
molecule:
 Si  0.00   0.0000  0.02361
  H  0.00  -1.0971 -1.01181
  H  0.00   1.0971 -1.01181

sih2:
 Si  0.00   0.0000  0.02361
  H  0.00  -1.0971 -1.01181
  H  0.00   1.0971 -1.01181

test_grid:
default ultrafine
hf:
     H     0.0000000000     0.0000000000     0.9051021455
     F     0.0000000000     0.0000000000    -0.0058532739

checkpoint:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_mp2006311gssc1.in0000644001335200001440000000316510250460743022116 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water test series
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_mp2006311gssc1.out0000644001335200001440000002531310250460743022316 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:33:49 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 30
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.46641
  Minimum orthogonalization residual = 0.0188915

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2o_mp2006311gssc1
    restart_file  = h2o_mp2006311gssc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    9600 Bytes
  Total memory used per node:     262000 Bytes
  Memory required for one pass:   262000 Bytes
  Minimum memory required:        69040 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             7
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        The number of electrons in the projected density = 9.99139

  nuclear repulsion energy =    9.1571164588

                127194 integrals
  iter     1 energy =  -75.7283928106 delta = 9.87360e-02
                127292 integrals
  iter     2 energy =  -76.0314750633 delta = 3.60005e-02
                127291 integrals
  iter     3 energy =  -76.0437203673 delta = 6.49018e-03
                127292 integrals
  iter     4 energy =  -76.0452918417 delta = 2.49056e-03
                127291 integrals
  iter     5 energy =  -76.0456219144 delta = 9.38963e-04
                127291 integrals
  iter     6 energy =  -76.0456765911 delta = 5.91379e-04
                127292 integrals
  iter     7 energy =  -76.0456769437 delta = 3.76481e-05
                127292 integrals
  iter     8 energy =  -76.0456769851 delta = 1.26111e-05
                127291 integrals
  iter     9 energy =  -76.0456769889 delta = 3.98043e-06
                127292 integrals
  iter    10 energy =  -76.0456769891 delta = 9.59448e-07
                127291 integrals
  iter    11 energy =  -76.0456769891 delta = 1.56483e-07
                127292 integrals
  iter    12 energy =  -76.0456769891 delta = 3.11107e-08

  HOMO is     5   A =  -0.497601
  LUMO is     6   A =   0.150997

  total scf energy =  -76.0456769891

  Memory used for integral intermediates: 260598 Bytes
  Memory used for integral storage:       15748301 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.

  Largest first order coefficients (unique):
     1  -0.04510001  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03742631  4   A  4   A -> 10   A 10   A (+-+-)
     3  -0.03122608  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02685570  3   A  3   A ->  8   A  8   A (+-+-)
     5  -0.02629418  5   A  4   A -> 11   A 10   A (++++)
     6   0.02441203  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02404366  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02272080  3   A  3   A ->  9   A  9   A (+-+-)
     9  -0.02189394  4   A  4   A ->  8   A  8   A (+-+-)
    10   0.02150831  4   A  3   A -> 10   A 12   A (+-+-)

  RHF energy [au]:                    -76.045676989113
  MP2 correlation energy [au]:         -0.235997495436
  MP2 energy [au]:                    -76.281674484549

  Value of the MolecularEnergy:  -76.2816744845

  MBPT2:
    Function Parameters:
      value_accuracy    = 9.361855e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990     0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 9.361855e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c1
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3693729440]
             2     H [    0.7839758990     0.0000000000    -0.1846864720]
             3     H [   -0.7839758990     0.0000000000    -0.1846864720]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 30
        nshell = 13
        nprim  = 24
        name = "6-311G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 5 ]


  The following keywords in "h2o_mp2006311gssc1.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                              CPU Wall
mpqc:                        0.67 0.71
  calc:                      0.53 0.57
    mp2-mem:                 0.53 0.57
      mp2 passes:            0.20 0.20
        3. q.t.:             0.01 0.01
        4. q.t.:             0.00 0.00
        compute ecorr:       0.01 0.00
        divide (ia|jb)'s:    0.00 0.00
        erep+1.qt+2.qt:      0.18 0.18
      vector:                0.31 0.35
        density:             0.00 0.00
        evals:               0.03 0.02
        extrap:              0.03 0.02
        fock:                0.20 0.24
          accum:             0.00 0.00
          ao_gmat:           0.20 0.23
            start thread:    0.20 0.20
            stop thread:     0.00 0.02
          init pmax:         0.00 0.00
          local data:        0.00 0.00
          setup:             0.00 0.00
          sum:               0.00 0.00
          symm:              0.00 0.00
        vector:              0.03 0.02
          density:           0.00 0.00
          evals:             0.00 0.00
          extrap:            0.00 0.00
          fock:              0.02 0.01
            accum:           0.00 0.00
            ao_gmat:         0.01 0.01
              start thread:  0.01 0.00
              stop thread:   0.00 0.00
            init pmax:       0.00 0.00
            local data:      0.00 0.00
            setup:           0.00 0.00
            sum:             0.00 0.00
            symm:            0.00 0.00
  input:                     0.14 0.14

  End Time: Sat Apr  6 13:33:50 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_mp2006311gssc1.qci0000644001335200001440000000062310250460743022260 0ustar  cljanssuserstest_symmetry:
c2v c2 c1
test_basis:
STO-3G 6-311G**
method:
mp2
followed:

fzv:
0
fixed:

test_method:
scf mp2
frequencies:
no
label:
water test series
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:
0
molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_calc:
energy opt
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_mp2006311gssc1opt.in0000644001335200001440000000316610250460743022642 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water test series
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = yes
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_mp2006311gssc1opt.out0000644001335200001440000011510010250460743023033 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:33:50 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 30
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.46641
  Minimum orthogonalization residual = 0.0188915

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2o_mp2006311gssc1opt
    restart_file  = h2o_mp2006311gssc1opt.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             7
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        The number of electrons in the projected density = 9.99139

  nuclear repulsion energy =    9.1571164588

                127194 integrals
  iter     1 energy =  -75.7283928106 delta = 9.87360e-02
                127292 integrals
  iter     2 energy =  -76.0314750633 delta = 3.60005e-02
                127291 integrals
  iter     3 energy =  -76.0437203673 delta = 6.49018e-03
                127292 integrals
  iter     4 energy =  -76.0452918417 delta = 2.49056e-03
                127291 integrals
  iter     5 energy =  -76.0456219144 delta = 9.38963e-04
                127291 integrals
  iter     6 energy =  -76.0456765911 delta = 5.91379e-04
                127292 integrals
  iter     7 energy =  -76.0456769437 delta = 3.76481e-05
                127292 integrals
  iter     8 energy =  -76.0456769851 delta = 1.26111e-05
                127291 integrals
  iter     9 energy =  -76.0456769889 delta = 3.98043e-06
                127292 integrals
  iter    10 energy =  -76.0456769891 delta = 9.59448e-07
                127291 integrals
  iter    11 energy =  -76.0456769891 delta = 1.56483e-07
                127292 integrals
  iter    12 energy =  -76.0456769891 delta = 3.11107e-08

  HOMO is     5   A =  -0.497601
  LUMO is     6   A =   0.150997

  total scf energy =  -76.0456769891

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04510001  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03742631  4   A  4   A -> 10   A 10   A (+-+-)
     3  -0.03122608  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02685570  3   A  3   A ->  8   A  8   A (+-+-)
     5  -0.02629418  5   A  4   A -> 11   A 10   A (++++)
     6   0.02441203  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02404366  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02272080  3   A  3   A ->  9   A  9   A (+-+-)
     9  -0.02189394  4   A  4   A ->  8   A  8   A (+-+-)
    10   0.02150831  4   A  3   A -> 10   A 12   A (+-+-)

  RHF energy [au]:                    -76.045676989113
  MP2 correlation energy [au]:         -0.235997495436
  MP2 energy [au]:                    -76.281674484549

  D1(MP2)                =   0.00904811
  S2 matrix 1-norm       =   0.00687928
  S2 matrix inf-norm     =   0.02363838
  S2 diagnostic          =   0.00441398

  Largest S2 values (unique determinants):
     1   0.00464967  4   A ->  6   A
     2  -0.00422359  3   A -> 12   A
     3  -0.00419635  5   A -> 27   A
     4  -0.00405114  3   A ->  7   A
     5  -0.00395146  4   A -> 28   A
     6   0.00394674  3   A -> 18   A
     7   0.00370244  3   A -> 29   A
     8   0.00346762  3   A -> 21   A
     9   0.00344737  2   A -> 10   A
    10   0.00320962  4   A -> 20   A

  D2(MP1) =   0.11035210

  CPHF: iter =  1 rms(P) = 0.0046752203 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021023852 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003315392 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000311555 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000068694 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010067 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000699 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000071 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000   0.0000000000  -0.0095482353
       2   H   0.0113551286  -0.0000000000   0.0047741176
       3   H  -0.0113551286  -0.0000000000   0.0047741176

  Max Gradient     :   0.0113551286   0.0001000000  no
  Max Displacement :   0.0520178723   0.0001000000  no
  Gradient*Displace:   0.0015664227   0.0001000000  no

  taking step of size 0.074647

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.3836008722]
       2     H [    0.7564492244     0.0000000000    -0.1918004361]
       3     H [   -0.7564492244     0.0000000000    -0.1918004361]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.53153
  Minimum orthogonalization residual = 0.0175865

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.2582782162

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.53153
  Minimum orthogonalization residual = 0.0175865
                127284 integrals
  iter     1 energy =  -76.0423840211 delta = 8.84346e-02
                127292 integrals
  iter     2 energy =  -76.0467389405 delta = 4.69765e-03
                127291 integrals
  iter     3 energy =  -76.0468144602 delta = 7.25213e-04
                127292 integrals
  iter     4 energy =  -76.0468157658 delta = 1.17968e-04
                127291 integrals
  iter     5 energy =  -76.0468158851 delta = 1.87739e-05
                127292 integrals
  iter     6 energy =  -76.0468159067 delta = 1.09679e-05
                127292 integrals
  iter     7 energy =  -76.0468159090 delta = 3.39824e-06
                127292 integrals
  iter     8 energy =  -76.0468159092 delta = 7.77786e-07
                127292 integrals
  iter     9 energy =  -76.0468159092 delta = 1.71280e-07
                127292 integrals
  iter    10 energy =  -76.0468159092 delta = 3.29646e-08

  HOMO is     5   A =  -0.499913
  LUMO is     6   A =   0.151400

  total scf energy =  -76.0468159092

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04495097  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03663033  4   A  4   A -> 10   A 10   A (+-+-)
     3   0.03082621  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02700905  3   A  3   A ->  8   A  8   A (+-+-)
     5   0.02589942  5   A  4   A -> 11   A 10   A (++++)
     6   0.02457960  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02423428  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02205626  4   A  4   A ->  8   A  8   A (+-+-)
     9  -0.02155043  4   A  3   A -> 10   A 12   A (+-+-)
    10  -0.02108714  3   A  3   A ->  9   A  9   A (+-+-)

  RHF energy [au]:                    -76.046815909163
  MP2 correlation energy [au]:         -0.235811409263
  MP2 energy [au]:                    -76.282627318427

  D1(MP2)                =   0.00902217
  S2 matrix 1-norm       =   0.00661720
  S2 matrix inf-norm     =   0.02340045
  S2 diagnostic          =   0.00438122

  Largest S2 values (unique determinants):
     1  -0.00451884  4   A ->  6   A
     2   0.00421331  3   A -> 12   A
     3  -0.00417527  5   A -> 27   A
     4   0.00416223  3   A ->  7   A
     5   0.00398115  3   A -> 18   A
     6   0.00388610  4   A -> 28   A
     7   0.00367833  3   A -> 29   A
     8  -0.00341570  3   A -> 21   A
     9   0.00341117  2   A -> 10   A
    10  -0.00331722  4   A -> 20   A

  D2(MP1) =   0.10986932

  CPHF: iter =  1 rms(P) = 0.0044933006 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0020397300 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003248365 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000315169 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000067576 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000009890 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000698 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000067 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000  -0.0135261764
       2   H  -0.0019928638  -0.0000000000   0.0067630882
       3   H   0.0019928638  -0.0000000000   0.0067630882

  Max Gradient     :   0.0135261764   0.0001000000  no
  Max Displacement :   0.0330084738   0.0001000000  no
  Gradient*Displace:   0.0005857168   0.0001000000  no

  taking step of size 0.060935

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.4010682055]
       2     H [    0.7452965974     0.0000000000    -0.2005341028]
       3     H [   -0.7452965974     0.0000000000    -0.2005341028]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54656
  Minimum orthogonalization residual = 0.0177267

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1948345716

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54656
  Minimum orthogonalization residual = 0.0177267
                127291 integrals
  iter     1 energy =  -76.0431960778 delta = 8.70347e-02
                127292 integrals
  iter     2 energy =  -76.0461457466 delta = 6.29528e-03
                127292 integrals
  iter     3 energy =  -76.0462141682 delta = 1.11135e-03
                127292 integrals
  iter     4 energy =  -76.0462171070 delta = 1.51989e-04
                127292 integrals
  iter     5 energy =  -76.0462175215 delta = 4.78859e-05
                127292 integrals
  iter     6 energy =  -76.0462176216 delta = 2.34829e-05
                127292 integrals
  iter     7 energy =  -76.0462176277 delta = 5.67434e-06
                127292 integrals
  iter     8 energy =  -76.0462176279 delta = 8.88623e-07
                127292 integrals
  iter     9 energy =  -76.0462176279 delta = 1.02550e-07
                127292 integrals
  iter    10 energy =  -76.0462176279 delta = 1.89010e-08

  HOMO is     5   A =  -0.500598
  LUMO is     6   A =   0.149626

  total scf energy =  -76.0462176279

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04497848  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03593428  4   A  4   A -> 10   A 10   A (+-+-)
     3  -0.03052531  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02777706  3   A  3   A ->  8   A  8   A (+-+-)
     5  -0.02555396  5   A  4   A -> 11   A 10   A (++++)
     6   0.02469724  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02433789  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02230554  4   A  4   A ->  8   A  8   A (+-+-)
     9   0.02142438  4   A  3   A -> 10   A 12   A (+-+-)
    10  -0.02109062  5   A  3   A -> 12   A 11   A (++++)

  RHF energy [au]:                    -76.046217627884
  MP2 correlation energy [au]:         -0.236675212757
  MP2 energy [au]:                    -76.282892840641

  D1(MP2)                =   0.00926878
  S2 matrix 1-norm       =   0.00659134
  S2 matrix inf-norm     =   0.02379199
  S2 diagnostic          =   0.00449848

  Largest S2 values (unique determinants):
     1  -0.00472224  4   A ->  6   A
     2  -0.00450655  3   A -> 12   A
     3  -0.00420068  3   A ->  7   A
     4  -0.00418088  5   A -> 27   A
     5   0.00417744  3   A -> 18   A
     6  -0.00390041  4   A -> 28   A
     7   0.00374821  3   A -> 29   A
     8   0.00352942  2   A -> 10   A
     9   0.00340568  3   A -> 21   A
    10  -0.00333867  4   A -> 20   A

  D2(MP1) =   0.11093323

  CPHF: iter =  1 rms(P) = 0.0045846623 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021512225 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003484117 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000364364 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000077625 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010837 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000786 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000076 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000   0.0000000000   0.0012745544
       2   H   0.0000086087  -0.0000000000  -0.0006372772
       3   H  -0.0000086087  -0.0000000000  -0.0006372772

  Max Gradient     :   0.0012745544   0.0001000000  no
  Max Displacement :   0.0032293462   0.0001000000  no
  Gradient*Displace:   0.0000061298   0.0001000000  yes

  taking step of size 0.006128

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.3993593090]
       2     H [    0.7466550391     0.0000000000    -0.1996796545]
       3     H [   -0.7466550391     0.0000000000    -0.1996796545]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54437
  Minimum orthogonalization residual = 0.0177201

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1992563040

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54437
  Minimum orthogonalization residual = 0.0177201
                127291 integrals
  iter     1 energy =  -76.0462692830 delta = 8.91056e-02
                127292 integrals
  iter     2 energy =  -76.0462985526 delta = 6.27960e-04
                127292 integrals
  iter     3 energy =  -76.0462992096 delta = 1.05758e-04
                127292 integrals
  iter     4 energy =  -76.0462992346 delta = 1.46269e-05
                127292 integrals
  iter     5 energy =  -76.0462992379 delta = 4.96139e-06
                127292 integrals
  iter     6 energy =  -76.0462992382 delta = 1.01470e-06
                127292 integrals
  iter     7 energy =  -76.0462992382 delta = 4.06713e-07
                127292 integrals
  iter     8 energy =  -76.0462992382 delta = 8.95172e-08
                127292 integrals
  iter     9 energy =  -76.0462992382 delta = 1.04104e-08

  HOMO is     5   A =  -0.500511
  LUMO is     6   A =   0.149785

  total scf energy =  -76.0462992382

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04497774  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03600874  4   A  4   A -> 10   A 10   A (+-+-)
     3  -0.03055788  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02770846  3   A  3   A ->  8   A  8   A (+-+-)
     5  -0.02559066  5   A  4   A -> 11   A 10   A (++++)
     6  -0.02468448  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02432534  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02228377  4   A  4   A ->  8   A  8   A (+-+-)
     9  -0.02143558  4   A  3   A -> 10   A 12   A (+-+-)
    10   0.02108019  5   A  3   A -> 12   A 11   A (++++)

  RHF energy [au]:                    -76.046299238217
  MP2 correlation energy [au]:         -0.236596606826
  MP2 energy [au]:                    -76.282895845043

  D1(MP2)                =   0.00924579
  S2 matrix 1-norm       =   0.00659735
  S2 matrix inf-norm     =   0.02376072
  S2 diagnostic          =   0.00448793

  Largest S2 values (unique determinants):
     1   0.00470607  4   A ->  6   A
     2   0.00448074  3   A -> 12   A
     3  -0.00419442  3   A ->  7   A
     4  -0.00418059  5   A -> 27   A
     5   0.00416135  3   A -> 18   A
     6   0.00389972  4   A -> 28   A
     7   0.00374211  3   A -> 29   A
     8  -0.00351959  2   A -> 10   A
     9   0.00340658  3   A -> 21   A
    10   0.00333852  4   A -> 20   A

  D2(MP1) =   0.11084203

  CPHF: iter =  1 rms(P) = 0.0045792957 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021424069 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003463418 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000359482 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000076703 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010751 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000778 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000075 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000   0.0000000000   0.0000091473
       2   H   0.0000307882  -0.0000000000  -0.0000045736
       3   H  -0.0000307882  -0.0000000000  -0.0000045736

  Max Gradient     :   0.0000307882   0.0001000000  yes
  Max Displacement :   0.0001209411   0.0001000000  no
  Gradient*Displace:   0.0000000067   0.0001000000  yes

  taking step of size 0.000168

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.3993894871]
       2     H [    0.7465910399     0.0000000000    -0.1996947435]
       3     H [   -0.7465910399     0.0000000000    -0.1996947435]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54452
  Minimum orthogonalization residual = 0.0177179

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1994861599

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54452
  Minimum orthogonalization residual = 0.0177179
                127291 integrals
  iter     1 energy =  -76.0462992493 delta = 8.88940e-02
                127292 integrals
  iter     2 energy =  -76.0462994569 delta = 1.06740e-05
                127292 integrals
  iter     3 energy =  -76.0462994573 delta = 1.63564e-06
                127292 integrals
  iter     4 energy =  -76.0462994573 delta = 2.86811e-07
                127292 integrals
  iter     5 energy =  -76.0462994573 delta = 5.40531e-08
                127292 integrals
  iter     6 energy =  -76.0462994573 delta = 2.87867e-08

  HOMO is     5   A =  -0.500516
  LUMO is     6   A =   0.149785

  total scf energy =  -76.0462994573

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04497741  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03600678  4   A  4   A -> 10   A 10   A (+-+-)
     3  -0.03055692  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02770880  3   A  3   A ->  8   A  8   A (+-+-)
     5  -0.02558971  5   A  4   A -> 11   A 10   A (++++)
     6   0.02468486  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02432583  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02228397  4   A  4   A ->  8   A  8   A (+-+-)
     9   0.02143561  4   A  3   A -> 10   A 12   A (+-+-)
    10  -0.02108051  5   A  3   A -> 12   A 11   A (++++)

  RHF energy [au]:                    -76.046299457311
  MP2 correlation energy [au]:         -0.236596390532
  MP2 energy [au]:                    -76.282895847843

  D1(MP2)                =   0.00924578
  S2 matrix 1-norm       =   0.00659679
  S2 matrix inf-norm     =   0.02376013
  S2 diagnostic          =   0.00448787

  Largest S2 values (unique determinants):
     1  -0.00470577  4   A ->  6   A
     2  -0.00448067  3   A -> 12   A
     3  -0.00419474  3   A ->  7   A
     4   0.00418055  5   A -> 27   A
     5  -0.00416133  3   A -> 18   A
     6   0.00389958  4   A -> 28   A
     7  -0.00374206  3   A -> 29   A
     8  -0.00351949  2   A -> 10   A
     9  -0.00340647  3   A -> 21   A
    10  -0.00333864  4   A -> 20   A

  D2(MP1) =   0.11084103

  CPHF: iter =  1 rms(P) = 0.0045788397 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021422380 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003463289 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000359508 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000076701 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010751 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000778 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000075 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000  -0.0000000000  -0.0000010795
       2   H  -0.0000009119  -0.0000000000   0.0000005398
       3   H   0.0000009119   0.0000000000   0.0000005398

  Max Gradient     :   0.0000010795   0.0001000000  yes
  Max Displacement :   0.0000019382   0.0001000000  yes
  Gradient*Displace:   0.0000000000   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -76.2828958478

  MBPT2:
    Function Parameters:
      value_accuracy    = 8.247580e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (4.622720e-08) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [   -0.0000000000    -0.0000000000     0.3993894871]
           2     H [    0.7465910399     0.0000000000    -0.1996947435]
           3     H [   -0.7465910399     0.0000000000    -0.1996947435]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95724    1    2         O-H
        STRE       s2     0.95724    1    3         O-H
      Bends:
        BEND       b1   102.51106    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 8.247580e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c1
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [   -0.0000000000    -0.0000000000     0.3993894871]
             2     H [    0.7465910399     0.0000000000    -0.1996947435]
             3     H [   -0.7465910399     0.0000000000    -0.1996947435]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 30
        nshell = 13
        nprim  = 24
        name = "6-311G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 5 ]


  The following keywords in "h2o_mp2006311gssc1opt.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                        CPU Wall
mpqc:                                  6.41 6.90
  calc:                                6.26 6.76
    mp2-mem:                           6.22 6.72
      Laj:                             0.39 0.47
        make_gmat for Laj:             0.35 0.43
          gmat:                        0.35 0.43
      Pab and Wab:                     0.00 0.00
      Pkj and Wkj:                     0.16 0.13
        make_gmat for Wkj:             0.08 0.07
          gmat:                        0.08 0.07
      cphf:                            0.56 0.61
        gmat:                          0.52 0.57
      hcore contrib.:                  0.10 0.10
      mp2 passes:                      2.29 2.36
        1. q.b.t.:                     0.01 0.03
        2. q.b.t.:                     0.04 0.02
        3. q.t.:                       0.03 0.03
        3.qbt+4.qbt+non-sep contrib.:  1.15 1.22
        4. q.t.:                       0.02 0.02
        Pab and Wab:                   0.07 0.08
        Pkj and Wkj:                   0.02 0.02
        Waj and Laj:                   0.03 0.02
        compute ecorr:                 0.02 0.01
        divide (ia|jb)'s:              0.00 0.00
        erep+1.qt+2.qt:                0.90 0.91
      overlap contrib.:                0.04 0.03
      sep 2PDM contrib.:               0.75 0.98
      vector:                          1.30 1.39
        density:                       0.00 0.02
        evals:                         0.08 0.08
        extrap:                        0.08 0.08
        fock:                          0.94 1.02
          accum:                       0.00 0.00
          ao_gmat:                     0.88 0.98
            start thread:              0.87 0.86
            stop thread:               0.00 0.10
          init pmax:                   0.00 0.00
          local data:                  0.03 0.01
          setup:                       0.00 0.00
          sum:                         0.00 0.00
          symm:                        0.02 0.02
        vector:                        0.02 0.02
          density:                     0.01 0.00
          evals:                       0.00 0.00
          extrap:                      0.00 0.00
          fock:                        0.00 0.01
            accum:                     0.00 0.00
            ao_gmat:                   0.00 0.01
              start thread:            0.00 0.00
              stop thread:             0.00 0.00
            init pmax:                 0.00 0.00
            local data:                0.00 0.00
            setup:                     0.00 0.00
            sum:                       0.00 0.00
            symm:                      0.00 0.00
  input:                               0.14 0.14

  End Time: Sat Apr  6 13:33:57 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_mp2006311gssc1opt.qci0000644001335200001440000000062410250460743023004 0ustar  cljanssuserstest_symmetry:
c2v c2 c1
test_basis:
STO-3G 6-311G**
method:
mp2
followed:

fzv:
0
fixed:

test_method:
scf mp2
frequencies:
no
label:
water test series
socc:
auto
state:
1
optimize:
yes
docc:
auto
fzc:
0
molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_calc:
energy opt
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_mp2006311gssc2.in0000644001335200001440000000316510250460743022117 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water test series
% molecule specification
molecule: (
  symmetry = C2
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_mp2006311gssc2.out0000644001335200001440000002524710250460743022325 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:33:57 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     3
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 2 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     2   B =  -0.386942
      LUMO is     4   A =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            16    14
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 2 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2o_mp2006311gssc2
    restart_file  = h2o_mp2006311gssc2.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    9600 Bytes
  Total memory used per node:     262000 Bytes
  Memory required for one pass:   262000 Bytes
  Minimum memory required:        69040 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1571164588

                 76100 integrals
  iter     1 energy =  -75.7283928106 delta = 9.87876e-02
                 76172 integrals
  iter     2 energy =  -76.0314750633 delta = 3.60088e-02
                 76171 integrals
  iter     3 energy =  -76.0437203774 delta = 6.51247e-03
                 76172 integrals
  iter     4 energy =  -76.0452919297 delta = 2.49144e-03
                 76171 integrals
  iter     5 energy =  -76.0456219496 delta = 9.39494e-04
                 76171 integrals
  iter     6 energy =  -76.0456765838 delta = 5.90423e-04
                 76172 integrals
  iter     7 energy =  -76.0456769438 delta = 3.85386e-05
                 76172 integrals
  iter     8 energy =  -76.0456769852 delta = 1.27747e-05
                 76171 integrals
  iter     9 energy =  -76.0456769889 delta = 4.03046e-06
                 76172 integrals
  iter    10 energy =  -76.0456769891 delta = 9.71539e-07
                 76171 integrals
  iter    11 energy =  -76.0456769891 delta = 1.56233e-07
                 76172 integrals
  iter    12 energy =  -76.0456769891 delta = 3.13550e-08

  HOMO is     2   B =  -0.497601
  LUMO is     4   A =   0.150997

  total scf energy =  -76.0456769891

  Memory used for integral intermediates: 260598 Bytes
  Memory used for integral storage:       15748301 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.

  Largest first order coefficients (unique):
     1  -0.04510001  2   B  2   B ->  5   B  5   B (+-+-)
     2  -0.03742631  3   A  3   A ->  6   A  6   A (+-+-)
     3  -0.03122608  2   B  3   A ->  5   B  6   A (+-+-)
     4  -0.02685570  1   B  1   B ->  4   B  4   B (+-+-)
     5  -0.02629418  2   B  3   A ->  5   B  6   A (++++)
     6   0.02441203  2   B  1   B ->  5   B  6   B (+-+-)
     7  -0.02404366  1   B  1   B ->  6   B  6   B (+-+-)
     8  -0.02272080  1   B  1   B ->  5   A  5   A (+-+-)
     9  -0.02189394  3   A  3   A ->  4   B  4   B (+-+-)
    10   0.02150831  3   A  1   B ->  6   A  6   B (+-+-)

  RHF energy [au]:                    -76.045676989113
  MP2 correlation energy [au]:         -0.235997495452
  MP2 energy [au]:                    -76.281674484565

  Value of the MolecularEnergy:  -76.2816744846

  MBPT2:
    Function Parameters:
      value_accuracy    = 9.362066e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 9.362066e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3693729440]
             2     H [    0.7839758990     0.0000000000    -0.1846864720]
             3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 30
        nshell = 13
        nprim  = 24
        name = "6-311G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 2 ]


  The following keywords in "h2o_mp2006311gssc2.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                            CPU Wall
mpqc:                      0.65 0.68
  calc:                    0.46 0.48
    mp2-mem:               0.46 0.48
      mp2 passes:          0.20 0.20
        3. q.t.:           0.01 0.01
        4. q.t.:           0.00 0.00
        compute ecorr:     0.00 0.00
        divide (ia|jb)'s:  0.00 0.00
        erep+1.qt+2.qt:    0.19 0.18
      vector:              0.23 0.26
        density:           0.01 0.00
        evals:             0.01 0.01
        extrap:            0.01 0.01
        fock:              0.17 0.21
          accum:           0.00 0.00
          ao_gmat:         0.12 0.14
            start thread:  0.12 0.12
            stop thread:   0.00 0.02
          init pmax:       0.00 0.00
          local data:      0.00 0.00
          setup:           0.02 0.02
          sum:             0.00 0.00
          symm:            0.03 0.03
  input:                   0.19 0.20
    vector:                0.03 0.03
      density:             0.00 0.00
      evals:               0.00 0.00
      extrap:              0.01 0.00
      fock:                0.01 0.02
        accum:             0.00 0.00
        ao_gmat:           0.00 0.01
          start thread:    0.00 0.00
          stop thread:     0.00 0.00
        init pmax:         0.00 0.00
        local data:        0.00 0.00
        setup:             0.00 0.00
        sum:               0.00 0.00
        symm:              0.01 0.01

  End Time: Sat Apr  6 13:33:57 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_mp2006311gssc2.qci0000644001335200001440000000062310250460743022261 0ustar  cljanssuserstest_symmetry:
c2v c2 c1
test_basis:
STO-3G 6-311G**
method:
mp2
followed:

fzv:
0
fixed:

test_method:
scf mp2
frequencies:
no
label:
water test series
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:
0
molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_calc:
energy opt
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_mp2006311gssc2opt.in0000644001335200001440000000316610250460743022643 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water test series
% molecule specification
molecule: (
  symmetry = C2
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = yes
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_mp2006311gssc2opt.out0000644001335200001440000011523210250460743023042 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:33:57 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     3
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 2 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     2   B =  -0.386942
      LUMO is     4   A =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            16    14
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 2 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2o_mp2006311gssc2opt
    restart_file  = h2o_mp2006311gssc2opt.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1571164588

                 76100 integrals
  iter     1 energy =  -75.7283928106 delta = 9.87876e-02
                 76172 integrals
  iter     2 energy =  -76.0314750633 delta = 3.60088e-02
                 76171 integrals
  iter     3 energy =  -76.0437203774 delta = 6.51247e-03
                 76172 integrals
  iter     4 energy =  -76.0452919297 delta = 2.49144e-03
                 76171 integrals
  iter     5 energy =  -76.0456219496 delta = 9.39494e-04
                 76171 integrals
  iter     6 energy =  -76.0456765838 delta = 5.90423e-04
                 76172 integrals
  iter     7 energy =  -76.0456769438 delta = 3.85386e-05
                 76172 integrals
  iter     8 energy =  -76.0456769852 delta = 1.27747e-05
                 76171 integrals
  iter     9 energy =  -76.0456769889 delta = 4.03046e-06
                 76172 integrals
  iter    10 energy =  -76.0456769891 delta = 9.71539e-07
                 76171 integrals
  iter    11 energy =  -76.0456769891 delta = 1.56233e-07
                 76172 integrals
  iter    12 energy =  -76.0456769891 delta = 3.13550e-08

  HOMO is     2   B =  -0.497601
  LUMO is     4   A =   0.150997

  total scf energy =  -76.0456769891

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04510001  2   B  2   B ->  5   B  5   B (+-+-)
     2  -0.03742631  3   A  3   A ->  6   A  6   A (+-+-)
     3  -0.03122608  2   B  3   A ->  5   B  6   A (+-+-)
     4  -0.02685570  1   B  1   B ->  4   B  4   B (+-+-)
     5  -0.02629418  2   B  3   A ->  5   B  6   A (++++)
     6   0.02441203  2   B  1   B ->  5   B  6   B (+-+-)
     7  -0.02404366  1   B  1   B ->  6   B  6   B (+-+-)
     8  -0.02272080  1   B  1   B ->  5   A  5   A (+-+-)
     9  -0.02189394  3   A  3   A ->  4   B  4   B (+-+-)
    10   0.02150831  3   A  1   B ->  6   A  6   B (+-+-)

  RHF energy [au]:                    -76.045676989113
  MP2 correlation energy [au]:         -0.235997495452
  MP2 energy [au]:                    -76.281674484565

  D1(MP2)                =   0.00904811
  S2 matrix 1-norm       =   0.00687928
  S2 matrix inf-norm     =   0.02363838
  S2 diagnostic          =   0.00441398

  Largest S2 values (unique determinants):
     1   0.00464967  3   A ->  4   A
     2  -0.00422359  1   B ->  6   B
     3   0.00419635  2   B -> 13   B
     4   0.00405114  1   B ->  3   B
     5  -0.00395146  3   A -> 15   A
     6  -0.00394674  1   B ->  9   B
     7   0.00370244  1   B -> 14   B
     8   0.00346762  1   B -> 10   B
     9   0.00344737  2   A ->  6   A
    10  -0.00320962  3   A -> 11   A

  D2(MP1) =   0.11035210

  CPHF: iter =  1 rms(P) = 0.0046752203 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021023852 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003315392 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000311555 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000068694 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010067 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000699 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000071 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000  -0.0000000000  -0.0095482355
       2   H   0.0113551286  -0.0000000000   0.0047741177
       3   H  -0.0113551286   0.0000000000   0.0047741177

  Max Gradient     :   0.0113551286   0.0001000000  no
  Max Displacement :   0.0520178725   0.0001000000  no
  Gradient*Displace:   0.0015664227   0.0001000000  no

  taking step of size 0.074647

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000     0.0000000000     0.3836008724]
       2     H [    0.7564492243    -0.0000000000    -0.1918004362]
       3     H [   -0.7564492243    -0.0000000000    -0.1918004362]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            16    14
  Maximum orthogonalization residual = 4.53153
  Minimum orthogonalization residual = 0.0175865

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.2582782157

  Using symmetric orthogonalization.
  n(SO):            16    14
  Maximum orthogonalization residual = 4.53153
  Minimum orthogonalization residual = 0.0175865
                 76165 integrals
  iter     1 energy =  -76.0423840210 delta = 8.84969e-02
                 76172 integrals
  iter     2 energy =  -76.0467389405 delta = 4.89143e-03
                 76171 integrals
  iter     3 energy =  -76.0468144900 delta = 7.67131e-04
                 76172 integrals
  iter     4 energy =  -76.0468157660 delta = 1.21937e-04
                 76171 integrals
  iter     5 energy =  -76.0468158853 delta = 1.95995e-05
                 76172 integrals
  iter     6 energy =  -76.0468159067 delta = 1.14085e-05
                 76172 integrals
  iter     7 energy =  -76.0468159090 delta = 3.48300e-06
                 76172 integrals
  iter     8 energy =  -76.0468159092 delta = 7.76513e-07
                 76171 integrals
  iter     9 energy =  -76.0468159092 delta = 1.70572e-07
                 76172 integrals
  iter    10 energy =  -76.0468159092 delta = 3.31695e-08

  HOMO is     2   B =  -0.499913
  LUMO is     4   A =   0.151400

  total scf energy =  -76.0468159092

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04495097  2   B  2   B ->  5   B  5   B (+-+-)
     2  -0.03663033  3   A  3   A ->  6   A  6   A (+-+-)
     3   0.03082621  2   B  3   A ->  5   B  6   A (+-+-)
     4  -0.02700905  1   B  1   B ->  4   B  4   B (+-+-)
     5   0.02589942  2   B  3   A ->  5   B  6   A (++++)
     6   0.02457960  2   B  1   B ->  5   B  6   B (+-+-)
     7  -0.02423428  1   B  1   B ->  6   B  6   B (+-+-)
     8  -0.02205626  3   A  3   A ->  4   B  4   B (+-+-)
     9  -0.02155043  3   A  1   B ->  6   A  6   B (+-+-)
    10  -0.02108714  1   B  1   B ->  5   A  5   A (+-+-)

  RHF energy [au]:                    -76.046815909162
  MP2 correlation energy [au]:         -0.235811409270
  MP2 energy [au]:                    -76.282627318431

  D1(MP2)                =   0.00902217
  S2 matrix 1-norm       =   0.00661720
  S2 matrix inf-norm     =   0.02340045
  S2 diagnostic          =   0.00438122

  Largest S2 values (unique determinants):
     1  -0.00451884  3   A ->  4   A
     2   0.00421331  1   B ->  6   B
     3   0.00417527  2   B -> 13   B
     4  -0.00416223  1   B ->  3   B
     5   0.00398115  1   B ->  9   B
     6   0.00388610  3   A -> 15   A
     7   0.00367833  1   B -> 14   B
     8   0.00341570  1   B -> 10   B
     9  -0.00341117  2   A ->  6   A
    10   0.00331722  3   A -> 11   A

  D2(MP1) =   0.10986932

  CPHF: iter =  1 rms(P) = 0.0044933006 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0020397300 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003248365 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000315169 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000067576 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000009890 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000698 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000067 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000  -0.0000000000  -0.0135261761
       2   H  -0.0019928638  -0.0000000000   0.0067630881
       3   H   0.0019928638   0.0000000000   0.0067630881

  Max Gradient     :   0.0135261761   0.0001000000  no
  Max Displacement :   0.0330084729   0.0001000000  no
  Gradient*Displace:   0.0005857168   0.0001000000  no

  taking step of size 0.060935

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000     0.0000000000     0.4010682052]
       2     H [    0.7452965978    -0.0000000000    -0.2005341026]
       3     H [   -0.7452965978    -0.0000000000    -0.2005341026]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            16    14
  Maximum orthogonalization residual = 4.54656
  Minimum orthogonalization residual = 0.0177267

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1948345711

  Using symmetric orthogonalization.
  n(SO):            16    14
  Maximum orthogonalization residual = 4.54656
  Minimum orthogonalization residual = 0.0177267
                 76171 integrals
  iter     1 energy =  -76.0431960780 delta = 8.70728e-02
                 76172 integrals
  iter     2 energy =  -76.0461457466 delta = 6.35229e-03
                 76172 integrals
  iter     3 energy =  -76.0462141777 delta = 1.12861e-03
                 76172 integrals
  iter     4 energy =  -76.0462171088 delta = 1.55213e-04
                 76172 integrals
  iter     5 energy =  -76.0462175221 delta = 4.85688e-05
                 76172 integrals
  iter     6 energy =  -76.0462176217 delta = 2.38598e-05
                 76172 integrals
  iter     7 energy =  -76.0462176277 delta = 5.64041e-06
                 76172 integrals
  iter     8 energy =  -76.0462176279 delta = 8.97236e-07
                 76172 integrals
  iter     9 energy =  -76.0462176279 delta = 1.04845e-07
                 76172 integrals
  iter    10 energy =  -76.0462176279 delta = 1.96666e-08

  HOMO is     2   B =  -0.500598
  LUMO is     4   A =   0.149626

  total scf energy =  -76.0462176279

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04497848  2   B  2   B ->  5   B  5   B (+-+-)
     2  -0.03593428  3   A  3   A ->  6   A  6   A (+-+-)
     3   0.03052531  2   B  3   A ->  5   B  6   A (+-+-)
     4  -0.02777706  1   B  1   B ->  4   B  4   B (+-+-)
     5   0.02555396  2   B  3   A ->  5   B  6   A (++++)
     6   0.02469724  2   B  1   B ->  5   B  6   B (+-+-)
     7  -0.02433789  1   B  1   B ->  6   B  6   B (+-+-)
     8  -0.02230554  3   A  3   A ->  4   B  4   B (+-+-)
     9  -0.02142438  3   A  1   B ->  6   A  6   B (+-+-)
    10  -0.02109062  2   B  1   B ->  6   B  5   B (++++)

  RHF energy [au]:                    -76.046217627892
  MP2 correlation energy [au]:         -0.236675212752
  MP2 energy [au]:                    -76.282892840644

  D1(MP2)                =   0.00926878
  S2 matrix 1-norm       =   0.00659134
  S2 matrix inf-norm     =   0.02379199
  S2 diagnostic          =   0.00449848

  Largest S2 values (unique determinants):
     1   0.00472224  3   A ->  4   A
     2  -0.00450655  1   B ->  6   B
     3  -0.00420068  1   B ->  3   B
     4  -0.00418088  2   B -> 13   B
     5  -0.00417744  1   B ->  9   B
     6  -0.00390041  3   A -> 15   A
     7  -0.00374821  1   B -> 14   B
     8  -0.00352942  2   A ->  6   A
     9  -0.00340568  1   B -> 10   B
    10   0.00333867  3   A -> 11   A

  D2(MP1) =   0.11093323

  CPHF: iter =  1 rms(P) = 0.0045846623 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021512225 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003484117 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000364364 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000077625 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010837 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000786 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000076 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000  -0.0000000000   0.0012745543
       2   H   0.0000086088  -0.0000000000  -0.0006372771
       3   H  -0.0000086088   0.0000000000  -0.0006372771

  Max Gradient     :   0.0012745543   0.0001000000  no
  Max Displacement :   0.0032293455   0.0001000000  no
  Gradient*Displace:   0.0000061298   0.0001000000  yes

  taking step of size 0.006128

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000     0.0000000000     0.3993593091]
       2     H [    0.7466550391    -0.0000000000    -0.1996796545]
       3     H [   -0.7466550391    -0.0000000000    -0.1996796545]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            16    14
  Maximum orthogonalization residual = 4.54437
  Minimum orthogonalization residual = 0.0177201

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1992563041

  Using symmetric orthogonalization.
  n(SO):            16    14
  Maximum orthogonalization residual = 4.54437
  Minimum orthogonalization residual = 0.0177201
                 76171 integrals
  iter     1 energy =  -76.0462692830 delta = 8.91168e-02
                 76172 integrals
  iter     2 energy =  -76.0462985526 delta = 6.36918e-04
                 76172 integrals
  iter     3 energy =  -76.0462992097 delta = 1.07896e-04
                 76172 integrals
  iter     4 energy =  -76.0462992346 delta = 1.49963e-05
                 76172 integrals
  iter     5 energy =  -76.0462992379 delta = 5.06729e-06
                 76172 integrals
  iter     6 energy =  -76.0462992382 delta = 1.02603e-06
                 76172 integrals
  iter     7 energy =  -76.0462992382 delta = 4.02874e-07
                 76172 integrals
  iter     8 energy =  -76.0462992382 delta = 9.06439e-08
                 76172 integrals
  iter     9 energy =  -76.0462992382 delta = 1.06378e-08

  HOMO is     2   B =  -0.500511
  LUMO is     4   A =   0.149785

  total scf energy =  -76.0462992382

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04497774  2   B  2   B ->  5   B  5   B (+-+-)
     2  -0.03600874  3   A  3   A ->  6   A  6   A (+-+-)
     3  -0.03055788  2   B  3   A ->  5   B  6   A (+-+-)
     4  -0.02770846  1   B  1   B ->  4   B  4   B (+-+-)
     5  -0.02559066  2   B  3   A ->  5   B  6   A (++++)
     6   0.02468448  2   B  1   B ->  5   B  6   B (+-+-)
     7  -0.02432534  1   B  1   B ->  6   B  6   B (+-+-)
     8  -0.02228377  3   A  3   A ->  4   B  4   B (+-+-)
     9   0.02143558  3   A  1   B ->  6   A  6   B (+-+-)
    10  -0.02108019  2   B  1   B ->  6   B  5   B (++++)

  RHF energy [au]:                    -76.046299238216
  MP2 correlation energy [au]:         -0.236596606823
  MP2 energy [au]:                    -76.282895845039

  D1(MP2)                =   0.00924579
  S2 matrix 1-norm       =   0.00659735
  S2 matrix inf-norm     =   0.02376072
  S2 diagnostic          =   0.00448793

  Largest S2 values (unique determinants):
     1  -0.00470607  3   A ->  4   A
     2   0.00448074  1   B ->  6   B
     3   0.00419442  1   B ->  3   B
     4   0.00418059  2   B -> 13   B
     5   0.00416135  1   B ->  9   B
     6   0.00389972  3   A -> 15   A
     7   0.00374211  1   B -> 14   B
     8   0.00351959  2   A ->  6   A
     9  -0.00340658  1   B -> 10   B
    10   0.00333852  3   A -> 11   A

  D2(MP1) =   0.11084203

  CPHF: iter =  1 rms(P) = 0.0045792957 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021424069 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003463418 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000359482 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000076703 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010751 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000778 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000075 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000  -0.0000000000   0.0000091475
       2   H   0.0000307882  -0.0000000000  -0.0000045737
       3   H  -0.0000307882   0.0000000000  -0.0000045737

  Max Gradient     :   0.0000307882   0.0001000000  yes
  Max Displacement :   0.0001209408   0.0001000000  no
  Gradient*Displace:   0.0000000067   0.0001000000  yes

  taking step of size 0.000168

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000     0.0000000000     0.3993894869]
       2     H [    0.7465910400    -0.0000000000    -0.1996947434]
       3     H [   -0.7465910400    -0.0000000000    -0.1996947434]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            16    14
  Maximum orthogonalization residual = 4.54452
  Minimum orthogonalization residual = 0.0177179

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1994861607

  Using symmetric orthogonalization.
  n(SO):            16    14
  Maximum orthogonalization residual = 4.54452
  Minimum orthogonalization residual = 0.0177179
                 76171 integrals
  iter     1 energy =  -76.0462992493 delta = 8.89074e-02
                 76172 integrals
  iter     2 energy =  -76.0462994569 delta = 1.11870e-05
                 76172 integrals
  iter     3 energy =  -76.0462994573 delta = 1.74312e-06
                 76172 integrals
  iter     4 energy =  -76.0462994573 delta = 2.97036e-07
                 76172 integrals
  iter     5 energy =  -76.0462994573 delta = 5.60247e-08
                 76172 integrals
  iter     6 energy =  -76.0462994573 delta = 3.01533e-08

  HOMO is     2   B =  -0.500516
  LUMO is     4   A =   0.149785

  total scf energy =  -76.0462994573

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04497741  2   B  2   B ->  5   B  5   B (+-+-)
     2  -0.03600678  3   A  3   A ->  6   A  6   A (+-+-)
     3  -0.03055692  2   B  3   A ->  5   B  6   A (+-+-)
     4  -0.02770880  1   B  1   B ->  4   B  4   B (+-+-)
     5  -0.02558971  2   B  3   A ->  5   B  6   A (++++)
     6  -0.02468486  2   B  1   B ->  5   B  6   B (+-+-)
     7  -0.02432583  1   B  1   B ->  6   B  6   B (+-+-)
     8  -0.02228397  3   A  3   A ->  4   B  4   B (+-+-)
     9  -0.02143561  3   A  1   B ->  6   A  6   B (+-+-)
    10   0.02108051  2   B  1   B ->  6   B  5   B (++++)

  RHF energy [au]:                    -76.046299457322
  MP2 correlation energy [au]:         -0.236596390524
  MP2 energy [au]:                    -76.282895847846

  D1(MP2)                =   0.00924578
  S2 matrix 1-norm       =   0.00659679
  S2 matrix inf-norm     =   0.02376013
  S2 diagnostic          =   0.00448787

  Largest S2 values (unique determinants):
     1  -0.00470577  3   A ->  4   A
     2  -0.00448067  1   B ->  6   B
     3  -0.00419474  1   B ->  3   B
     4  -0.00418055  2   B -> 13   B
     5   0.00416133  1   B ->  9   B
     6   0.00389958  3   A -> 15   A
     7   0.00374206  1   B -> 14   B
     8   0.00351949  2   A ->  6   A
     9  -0.00340647  1   B -> 10   B
    10   0.00333864  3   A -> 11   A

  D2(MP1) =   0.11084103

  CPHF: iter =  1 rms(P) = 0.0045788397 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021422380 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003463289 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000359508 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000076701 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010751 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000778 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000075 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000  -0.0000000000  -0.0000010798
       2   H  -0.0000009119  -0.0000000000   0.0000005399
       3   H   0.0000009119   0.0000000000   0.0000005399

  Max Gradient     :   0.0000010798   0.0001000000  yes
  Max Displacement :   0.0000019377   0.0001000000  yes
  Gradient*Displace:   0.0000000000   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -76.2828958478

  MBPT2:
    Function Parameters:
      value_accuracy    = 8.459803e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (4.622716e-08) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [   -0.0000000000     0.0000000000     0.3993894869]
           2     H [    0.7465910400    -0.0000000000    -0.1996947434]
           3     H [   -0.7465910400    -0.0000000000    -0.1996947434]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95724    1    2         O-H
        STRE       s2     0.95724    1    3         O-H
      Bends:
        BEND       b1   102.51106    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 8.459803e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [   -0.0000000000     0.0000000000     0.3993894869]
             2     H [    0.7465910400    -0.0000000000    -0.1996947434]
             3     H [   -0.7465910400    -0.0000000000    -0.1996947434]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 30
        nshell = 13
        nprim  = 24
        name = "6-311G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 2 ]


  The following keywords in "h2o_mp2006311gssc2opt.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                        CPU Wall
mpqc:                                  6.07 6.55
  calc:                                5.89 6.35
    mp2-mem:                           5.85 6.30
      Laj:                             0.27 0.32
        make_gmat for Laj:             0.23 0.28
          gmat:                        0.23 0.28
      Pab and Wab:                     0.00 0.00
      Pkj and Wkj:                     0.14 0.12
        make_gmat for Wkj:             0.07 0.07
          gmat:                        0.07 0.07
      cphf:                            0.57 0.62
        gmat:                          0.46 0.53
      hcore contrib.:                  0.10 0.10
      mp2 passes:                      2.29 2.35
        1. q.b.t.:                     0.03 0.03
        2. q.b.t.:                     0.02 0.02
        3. q.t.:                       0.04 0.03
        3.qbt+4.qbt+non-sep contrib.:  1.16 1.22
        4. q.t.:                       0.02 0.02
        Pab and Wab:                   0.09 0.08
        Pkj and Wkj:                   0.01 0.02
        Waj and Laj:                   0.01 0.02
        compute ecorr:                 0.02 0.01
        divide (ia|jb)'s:              0.00 0.00
        erep+1.qt+2.qt:                0.87 0.90
      overlap contrib.:                0.03 0.03
      sep 2PDM contrib.:               0.75 0.98
      vector:                          1.05 1.12
        density:                       0.01 0.01
        evals:                         0.02 0.04
        extrap:                        0.05 0.05
        fock:                          0.79 0.85
          accum:                       0.00 0.00
          ao_gmat:                     0.52 0.60
            start thread:              0.50 0.52
            stop thread:               0.00 0.07
          init pmax:                   0.00 0.00
          local data:                  0.00 0.01
          setup:                       0.11 0.10
          sum:                         0.00 0.00
          symm:                        0.14 0.13
  input:                               0.18 0.20
    vector:                            0.02 0.03
      density:                         0.00 0.00
      evals:                           0.01 0.00
      extrap:                          0.01 0.00
      fock:                            0.00 0.02
        accum:                         0.00 0.00
        ao_gmat:                       0.00 0.01
          start thread:                0.00 0.00
          stop thread:                 0.00 0.00
        init pmax:                     0.00 0.00
        local data:                    0.00 0.00
        setup:                         0.00 0.00
        sum:                           0.00 0.00
        symm:                          0.00 0.01

  End Time: Sat Apr  6 13:34:04 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_mp2006311gssc2opt.qci0000644001335200001440000000062410250460743023005 0ustar  cljanssuserstest_symmetry:
c2v c2 c1
test_basis:
STO-3G 6-311G**
method:
mp2
followed:

fzv:
0
fixed:

test_method:
scf mp2
frequencies:
no
label:
water test series
socc:
auto
state:
1
optimize:
yes
docc:
auto
fzc:
0
molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_calc:
energy opt
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_mp2006311gssc2v.in0000644001335200001440000000316610250460743022306 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water test series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_mp2006311gssc2v.out0000644001335200001440000002532010250460743022503 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:34:04 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 0 1 1 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2o_mp2006311gssc2v
    restart_file  = h2o_mp2006311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    9600 Bytes
  Total memory used per node:     262000 Bytes
  Memory required for one pass:   262000 Bytes
  Minimum memory required:        69040 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1571164588

                 76100 integrals
  iter     1 energy =  -75.7283928106 delta = 9.87876e-02
                 76172 integrals
  iter     2 energy =  -76.0314750633 delta = 3.60088e-02
                 76171 integrals
  iter     3 energy =  -76.0437203774 delta = 6.51247e-03
                 76172 integrals
  iter     4 energy =  -76.0452919297 delta = 2.49144e-03
                 76171 integrals
  iter     5 energy =  -76.0456219495 delta = 9.39494e-04
                 76171 integrals
  iter     6 energy =  -76.0456765838 delta = 5.90423e-04
                 76172 integrals
  iter     7 energy =  -76.0456769438 delta = 3.85388e-05
                 76172 integrals
  iter     8 energy =  -76.0456769852 delta = 1.27747e-05
                 76171 integrals
  iter     9 energy =  -76.0456769889 delta = 4.03046e-06
                 76172 integrals
  iter    10 energy =  -76.0456769891 delta = 9.71542e-07
                 76171 integrals
  iter    11 energy =  -76.0456769891 delta = 1.56234e-07
                 76172 integrals
  iter    12 energy =  -76.0456769891 delta = 3.13551e-08

  HOMO is     1  B2 =  -0.497601
  LUMO is     4  A1 =   0.150997

  total scf energy =  -76.0456769891

  Memory used for integral intermediates: 260598 Bytes
  Memory used for integral storage:       15748301 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.

  Largest first order coefficients (unique):
     1  -0.04510001  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     2  -0.03742631  3  A1  3  A1 ->  6  A1  6  A1 (+-+-)
     3   0.03122608  1  B2  3  A1 ->  2  B2  6  A1 (+-+-)
     4  -0.02685570  1  B1  1  B1 ->  3  B1  3  B1 (+-+-)
     5   0.02629418  1  B2  3  A1 ->  2  B2  6  A1 (++++)
     6  -0.02441203  1  B2  1  B1 ->  2  B2  4  B1 (+-+-)
     7  -0.02404366  1  B1  1  B1 ->  4  B1  4  B1 (+-+-)
     8  -0.02272080  1  B1  1  B1 ->  5  A1  5  A1 (+-+-)
     9  -0.02189394  3  A1  3  A1 ->  3  B1  3  B1 (+-+-)
    10   0.02150831  3  A1  1  B1 ->  6  A1  4  B1 (+-+-)

  RHF energy [au]:                    -76.045676989113
  MP2 correlation energy [au]:         -0.235997495452
  MP2 energy [au]:                    -76.281674484565

  Value of the MolecularEnergy:  -76.2816744846

  MBPT2:
    Function Parameters:
      value_accuracy    = 9.362221e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 9.362221e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3693729440]
             2     H [    0.7839758990     0.0000000000    -0.1846864720]
             3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 30
        nshell = 13
        nprim  = 24
        name = "6-311G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "h2o_mp2006311gssc2v.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                            CPU Wall
mpqc:                      0.76 0.76
  calc:                    0.54 0.54
    mp2-mem:               0.54 0.54
      mp2 passes:          0.20 0.20
        3. q.t.:           0.01 0.01
        4. q.t.:           0.00 0.00
        compute ecorr:     0.00 0.00
        divide (ia|jb)'s:  0.00 0.00
        erep+1.qt+2.qt:    0.19 0.18
      vector:              0.31 0.31
        density:           0.00 0.00
        evals:             0.01 0.01
        extrap:            0.02 0.02
        fock:              0.25 0.25
          accum:           0.00 0.00
          ao_gmat:         0.13 0.14
            start thread:  0.13 0.13
            stop thread:   0.00 0.01
          init pmax:       0.00 0.00
          local data:      0.00 0.00
          setup:           0.05 0.05
          sum:             0.00 0.00
          symm:            0.06 0.06
  input:                   0.22 0.22
    vector:                0.04 0.04
      density:             0.00 0.00
      evals:               0.00 0.00
      extrap:              0.00 0.01
      fock:                0.02 0.02
        accum:             0.00 0.00
        ao_gmat:           0.00 0.01
          start thread:    0.00 0.00
          stop thread:     0.00 0.00
        init pmax:         0.00 0.00
        local data:        0.00 0.00
        setup:             0.02 0.01
        sum:               0.00 0.00
        symm:              0.00 0.01

  End Time: Sat Apr  6 13:34:05 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_mp2006311gssc2v.qci0000644001335200001440000000062410250460743022450 0ustar  cljanssuserstest_symmetry:
c2v c2 c1
test_basis:
STO-3G 6-311G**
method:
mp2
followed:

fzv:
0
fixed:

test_method:
scf mp2
frequencies:
no
label:
water test series
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:
0
molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_calc:
energy opt
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_mp2006311gssc2vopt.in0000644001335200001440000000316710250460743023032 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water test series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = yes
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_mp2006311gssc2vopt.out0000644001335200001440000011544710250460743023240 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:34:05 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 0 1 1 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2o_mp2006311gssc2vopt
    restart_file  = h2o_mp2006311gssc2vopt.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1571164588

                 76100 integrals
  iter     1 energy =  -75.7283928106 delta = 9.87876e-02
                 76172 integrals
  iter     2 energy =  -76.0314750633 delta = 3.60088e-02
                 76171 integrals
  iter     3 energy =  -76.0437203774 delta = 6.51247e-03
                 76172 integrals
  iter     4 energy =  -76.0452919297 delta = 2.49144e-03
                 76171 integrals
  iter     5 energy =  -76.0456219495 delta = 9.39494e-04
                 76171 integrals
  iter     6 energy =  -76.0456765838 delta = 5.90423e-04
                 76172 integrals
  iter     7 energy =  -76.0456769438 delta = 3.85388e-05
                 76172 integrals
  iter     8 energy =  -76.0456769852 delta = 1.27747e-05
                 76171 integrals
  iter     9 energy =  -76.0456769889 delta = 4.03046e-06
                 76172 integrals
  iter    10 energy =  -76.0456769891 delta = 9.71542e-07
                 76171 integrals
  iter    11 energy =  -76.0456769891 delta = 1.56234e-07
                 76172 integrals
  iter    12 energy =  -76.0456769891 delta = 3.13551e-08

  HOMO is     1  B2 =  -0.497601
  LUMO is     4  A1 =   0.150997

  total scf energy =  -76.0456769891

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04510001  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     2  -0.03742631  3  A1  3  A1 ->  6  A1  6  A1 (+-+-)
     3   0.03122608  1  B2  3  A1 ->  2  B2  6  A1 (+-+-)
     4  -0.02685570  1  B1  1  B1 ->  3  B1  3  B1 (+-+-)
     5   0.02629418  1  B2  3  A1 ->  2  B2  6  A1 (++++)
     6  -0.02441203  1  B2  1  B1 ->  2  B2  4  B1 (+-+-)
     7  -0.02404366  1  B1  1  B1 ->  4  B1  4  B1 (+-+-)
     8  -0.02272080  1  B1  1  B1 ->  5  A1  5  A1 (+-+-)
     9  -0.02189394  3  A1  3  A1 ->  3  B1  3  B1 (+-+-)
    10   0.02150831  3  A1  1  B1 ->  6  A1  4  B1 (+-+-)

  RHF energy [au]:                    -76.045676989113
  MP2 correlation energy [au]:         -0.235997495452
  MP2 energy [au]:                    -76.281674484565

  D1(MP2)                =   0.00904811
  S2 matrix 1-norm       =   0.00687928
  S2 matrix inf-norm     =   0.02363838
  S2 diagnostic          =   0.00441398

  Largest S2 values (unique determinants):
     1  -0.00464967  3  A1 ->  4  A1
     2   0.00422359  1  B1 ->  4  B1
     3  -0.00419635  1  B2 ->  5  B2
     4  -0.00405114  1  B1 ->  2  B1
     5  -0.00395146  3  A1 -> 13  A1
     6   0.00394674  1  B1 ->  6  B1
     7  -0.00370244  1  B1 ->  9  B1
     8   0.00346762  1  B1 ->  7  B1
     9   0.00344737  2  A1 ->  6  A1
    10   0.00320962  3  A1 -> 10  A1

  D2(MP1) =   0.11035210

  CPHF: iter =  1 rms(P) = 0.0046752203 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021023852 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003315392 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000311555 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000068694 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010067 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000699 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000071 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000  -0.0000000000  -0.0095482355
       2   H   0.0113551286   0.0000000000   0.0047741177
       3   H  -0.0113551286   0.0000000000   0.0047741177

  Max Gradient     :   0.0113551286   0.0001000000  no
  Max Displacement :   0.0520178725   0.0001000000  no
  Gradient*Displace:   0.0015664227   0.0001000000  no

  taking step of size 0.074647

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000    -0.0000000000     0.3836008724]
       2     H [    0.7564492243     0.0000000000    -0.1918004362]
       3     H [   -0.7564492243    -0.0000000000    -0.1918004362]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            14     2     9     5
  Maximum orthogonalization residual = 4.53153
  Minimum orthogonalization residual = 0.0175865

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.2582782157

  Using symmetric orthogonalization.
  n(SO):            14     2     9     5
  Maximum orthogonalization residual = 4.53153
  Minimum orthogonalization residual = 0.0175865
                 76165 integrals
  iter     1 energy =  -76.0423840210 delta = 8.84969e-02
                 76172 integrals
  iter     2 energy =  -76.0467389405 delta = 4.89146e-03
                 76171 integrals
  iter     3 energy =  -76.0468144900 delta = 7.67133e-04
                 76172 integrals
  iter     4 energy =  -76.0468157660 delta = 1.21937e-04
                 76171 integrals
  iter     5 energy =  -76.0468158853 delta = 1.95997e-05
                 76172 integrals
  iter     6 energy =  -76.0468159067 delta = 1.14086e-05
                 76172 integrals
  iter     7 energy =  -76.0468159090 delta = 3.48291e-06
                 76172 integrals
  iter     8 energy =  -76.0468159092 delta = 7.76545e-07
                 76171 integrals
  iter     9 energy =  -76.0468159092 delta = 1.70573e-07
                 76172 integrals
  iter    10 energy =  -76.0468159092 delta = 3.31695e-08

  HOMO is     1  B2 =  -0.499913
  LUMO is     4  A1 =   0.151400

  total scf energy =  -76.0468159092

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04495097  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     2  -0.03663033  3  A1  3  A1 ->  6  A1  6  A1 (+-+-)
     3   0.03082621  1  B2  3  A1 ->  2  B2  6  A1 (+-+-)
     4  -0.02700905  1  B1  1  B1 ->  3  B1  3  B1 (+-+-)
     5   0.02589942  1  B2  3  A1 ->  2  B2  6  A1 (++++)
     6  -0.02457960  1  B2  1  B1 ->  2  B2  4  B1 (+-+-)
     7  -0.02423428  1  B1  1  B1 ->  4  B1  4  B1 (+-+-)
     8  -0.02205626  3  A1  3  A1 ->  3  B1  3  B1 (+-+-)
     9   0.02155043  3  A1  1  B1 ->  6  A1  4  B1 (+-+-)
    10  -0.02108714  1  B1  1  B1 ->  5  A1  5  A1 (+-+-)

  RHF energy [au]:                    -76.046815909162
  MP2 correlation energy [au]:         -0.235811409270
  MP2 energy [au]:                    -76.282627318431

  D1(MP2)                =   0.00902217
  S2 matrix 1-norm       =   0.00661720
  S2 matrix inf-norm     =   0.02340045
  S2 diagnostic          =   0.00438122

  Largest S2 values (unique determinants):
     1  -0.00451884  3  A1 ->  4  A1
     2   0.00421331  1  B1 ->  4  B1
     3  -0.00417527  1  B2 ->  5  B2
     4  -0.00416223  1  B1 ->  2  B1
     5   0.00398115  1  B1 ->  6  B1
     6  -0.00388610  3  A1 -> 13  A1
     7  -0.00367833  1  B1 ->  9  B1
     8   0.00341570  1  B1 ->  7  B1
     9   0.00341117  2  A1 ->  6  A1
    10  -0.00331722  3  A1 -> 10  A1

  D2(MP1) =   0.10986932

  CPHF: iter =  1 rms(P) = 0.0044933006 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0020397300 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003248365 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000315169 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000067576 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000009890 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000698 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000067 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000  -0.0000000000  -0.0135261761
       2   H  -0.0019928638   0.0000000000   0.0067630881
       3   H   0.0019928638   0.0000000000   0.0067630881

  Max Gradient     :   0.0135261761   0.0001000000  no
  Max Displacement :   0.0330084729   0.0001000000  no
  Gradient*Displace:   0.0005857168   0.0001000000  no

  taking step of size 0.060935

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000    -0.0000000000     0.4010682052]
       2     H [    0.7452965978     0.0000000000    -0.2005341026]
       3     H [   -0.7452965978    -0.0000000000    -0.2005341026]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            14     2     9     5
  Maximum orthogonalization residual = 4.54656
  Minimum orthogonalization residual = 0.0177267

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1948345711

  Using symmetric orthogonalization.
  n(SO):            14     2     9     5
  Maximum orthogonalization residual = 4.54656
  Minimum orthogonalization residual = 0.0177267
                 76171 integrals
  iter     1 energy =  -76.0431960780 delta = 8.70728e-02
                 76172 integrals
  iter     2 energy =  -76.0461457466 delta = 6.35230e-03
                 76172 integrals
  iter     3 energy =  -76.0462141777 delta = 1.12861e-03
                 76172 integrals
  iter     4 energy =  -76.0462171088 delta = 1.55213e-04
                 76172 integrals
  iter     5 energy =  -76.0462175221 delta = 4.85688e-05
                 76172 integrals
  iter     6 energy =  -76.0462176217 delta = 2.38597e-05
                 76172 integrals
  iter     7 energy =  -76.0462176277 delta = 5.64048e-06
                 76172 integrals
  iter     8 energy =  -76.0462176279 delta = 8.97231e-07
                 76172 integrals
  iter     9 energy =  -76.0462176279 delta = 1.04849e-07
                 76172 integrals
  iter    10 energy =  -76.0462176279 delta = 1.96665e-08

  HOMO is     1  B2 =  -0.500598
  LUMO is     4  A1 =   0.149626

  total scf energy =  -76.0462176279

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04497848  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     2  -0.03593428  3  A1  3  A1 ->  6  A1  6  A1 (+-+-)
     3   0.03052531  1  B2  3  A1 ->  2  B2  6  A1 (+-+-)
     4  -0.02777706  1  B1  1  B1 ->  3  B1  3  B1 (+-+-)
     5   0.02555396  1  B2  3  A1 ->  2  B2  6  A1 (++++)
     6  -0.02469724  1  B2  1  B1 ->  2  B2  4  B1 (+-+-)
     7  -0.02433789  1  B1  1  B1 ->  4  B1  4  B1 (+-+-)
     8  -0.02230554  3  A1  3  A1 ->  3  B1  3  B1 (+-+-)
     9   0.02142438  3  A1  1  B1 ->  6  A1  4  B1 (+-+-)
    10   0.02109062  1  B2  1  B1 ->  4  B1  2  B2 (++++)

  RHF energy [au]:                    -76.046217627892
  MP2 correlation energy [au]:         -0.236675212752
  MP2 energy [au]:                    -76.282892840644

  D1(MP2)                =   0.00926878
  S2 matrix 1-norm       =   0.00659134
  S2 matrix inf-norm     =   0.02379199
  S2 diagnostic          =   0.00449848

  Largest S2 values (unique determinants):
     1  -0.00472224  3  A1 ->  4  A1
     2   0.00450655  1  B1 ->  4  B1
     3  -0.00420068  1  B1 ->  2  B1
     4  -0.00418088  1  B2 ->  5  B2
     5   0.00417744  1  B1 ->  6  B1
     6   0.00390041  3  A1 -> 13  A1
     7  -0.00374821  1  B1 ->  9  B1
     8  -0.00352942  2  A1 ->  6  A1
     9   0.00340568  1  B1 ->  7  B1
    10  -0.00333867  3  A1 -> 10  A1

  D2(MP1) =   0.11093323

  CPHF: iter =  1 rms(P) = 0.0045846623 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021512225 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003484117 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000364364 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000077625 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010837 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000786 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000076 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000  -0.0000000000   0.0012745543
       2   H   0.0000086088   0.0000000000  -0.0006372771
       3   H  -0.0000086088   0.0000000000  -0.0006372771

  Max Gradient     :   0.0012745543   0.0001000000  no
  Max Displacement :   0.0032293455   0.0001000000  no
  Gradient*Displace:   0.0000061298   0.0001000000  yes

  taking step of size 0.006128

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000    -0.0000000000     0.3993593091]
       2     H [    0.7466550391     0.0000000000    -0.1996796545]
       3     H [   -0.7466550391    -0.0000000000    -0.1996796545]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            14     2     9     5
  Maximum orthogonalization residual = 4.54437
  Minimum orthogonalization residual = 0.0177201

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1992563041

  Using symmetric orthogonalization.
  n(SO):            14     2     9     5
  Maximum orthogonalization residual = 4.54437
  Minimum orthogonalization residual = 0.0177201
                 76171 integrals
  iter     1 energy =  -76.0462692830 delta = 8.91168e-02
                 76172 integrals
  iter     2 energy =  -76.0462985526 delta = 6.36919e-04
                 76172 integrals
  iter     3 energy =  -76.0462992097 delta = 1.07896e-04
                 76172 integrals
  iter     4 energy =  -76.0462992346 delta = 1.49963e-05
                 76172 integrals
  iter     5 energy =  -76.0462992379 delta = 5.06728e-06
                 76172 integrals
  iter     6 energy =  -76.0462992382 delta = 1.02602e-06
                 76172 integrals
  iter     7 energy =  -76.0462992382 delta = 4.02880e-07
                 76172 integrals
  iter     8 energy =  -76.0462992382 delta = 9.06433e-08
                 76172 integrals
  iter     9 energy =  -76.0462992382 delta = 1.06382e-08

  HOMO is     1  B2 =  -0.500511
  LUMO is     4  A1 =   0.149785

  total scf energy =  -76.0462992382

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04497774  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     2  -0.03600874  3  A1  3  A1 ->  6  A1  6  A1 (+-+-)
     3   0.03055788  1  B2  3  A1 ->  2  B2  6  A1 (+-+-)
     4  -0.02770846  1  B1  1  B1 ->  3  B1  3  B1 (+-+-)
     5   0.02559066  1  B2  3  A1 ->  2  B2  6  A1 (++++)
     6  -0.02468448  1  B2  1  B1 ->  2  B2  4  B1 (+-+-)
     7  -0.02432534  1  B1  1  B1 ->  4  B1  4  B1 (+-+-)
     8  -0.02228377  3  A1  3  A1 ->  3  B1  3  B1 (+-+-)
     9   0.02143558  3  A1  1  B1 ->  6  A1  4  B1 (+-+-)
    10   0.02108019  1  B2  1  B1 ->  4  B1  2  B2 (++++)

  RHF energy [au]:                    -76.046299238216
  MP2 correlation energy [au]:         -0.236596606823
  MP2 energy [au]:                    -76.282895845039

  D1(MP2)                =   0.00924579
  S2 matrix 1-norm       =   0.00659735
  S2 matrix inf-norm     =   0.02376072
  S2 diagnostic          =   0.00448793

  Largest S2 values (unique determinants):
     1  -0.00470607  3  A1 ->  4  A1
     2   0.00448074  1  B1 ->  4  B1
     3  -0.00419442  1  B1 ->  2  B1
     4  -0.00418059  1  B2 ->  5  B2
     5   0.00416135  1  B1 ->  6  B1
     6   0.00389972  3  A1 -> 13  A1
     7  -0.00374211  1  B1 ->  9  B1
     8  -0.00351959  2  A1 ->  6  A1
     9   0.00340658  1  B1 ->  7  B1
    10  -0.00333852  3  A1 -> 10  A1

  D2(MP1) =   0.11084203

  CPHF: iter =  1 rms(P) = 0.0045792957 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021424069 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003463418 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000359482 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000076703 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010751 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000778 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000075 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000  -0.0000000000   0.0000091475
       2   H   0.0000307882   0.0000000000  -0.0000045737
       3   H  -0.0000307882   0.0000000000  -0.0000045737

  Max Gradient     :   0.0000307882   0.0001000000  yes
  Max Displacement :   0.0001209408   0.0001000000  no
  Gradient*Displace:   0.0000000067   0.0001000000  yes

  taking step of size 0.000168

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000    -0.0000000000     0.3993894869]
       2     H [    0.7465910400     0.0000000000    -0.1996947434]
       3     H [   -0.7465910400    -0.0000000000    -0.1996947434]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            14     2     9     5
  Maximum orthogonalization residual = 4.54452
  Minimum orthogonalization residual = 0.0177179

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1994861607

  Using symmetric orthogonalization.
  n(SO):            14     2     9     5
  Maximum orthogonalization residual = 4.54452
  Minimum orthogonalization residual = 0.0177179
                 76171 integrals
  iter     1 energy =  -76.0462992493 delta = 8.89074e-02
                 76172 integrals
  iter     2 energy =  -76.0462994569 delta = 1.11871e-05
                 76172 integrals
  iter     3 energy =  -76.0462994573 delta = 1.74313e-06
                 76172 integrals
  iter     4 energy =  -76.0462994573 delta = 2.97036e-07
                 76172 integrals
  iter     5 energy =  -76.0462994573 delta = 5.60251e-08
                 76172 integrals
  iter     6 energy =  -76.0462994573 delta = 3.01534e-08

  HOMO is     1  B2 =  -0.500516
  LUMO is     4  A1 =   0.149785

  total scf energy =  -76.0462994573

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04497741  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     2  -0.03600678  3  A1  3  A1 ->  6  A1  6  A1 (+-+-)
     3   0.03055692  1  B2  3  A1 ->  2  B2  6  A1 (+-+-)
     4  -0.02770880  1  B1  1  B1 ->  3  B1  3  B1 (+-+-)
     5   0.02558971  1  B2  3  A1 ->  2  B2  6  A1 (++++)
     6  -0.02468486  1  B2  1  B1 ->  2  B2  4  B1 (+-+-)
     7  -0.02432583  1  B1  1  B1 ->  4  B1  4  B1 (+-+-)
     8  -0.02228397  3  A1  3  A1 ->  3  B1  3  B1 (+-+-)
     9   0.02143561  3  A1  1  B1 ->  6  A1  4  B1 (+-+-)
    10   0.02108051  1  B2  1  B1 ->  4  B1  2  B2 (++++)

  RHF energy [au]:                    -76.046299457322
  MP2 correlation energy [au]:         -0.236596390524
  MP2 energy [au]:                    -76.282895847846

  D1(MP2)                =   0.00924578
  S2 matrix 1-norm       =   0.00659679
  S2 matrix inf-norm     =   0.02376013
  S2 diagnostic          =   0.00448787

  Largest S2 values (unique determinants):
     1  -0.00470577  3  A1 ->  4  A1
     2   0.00448067  1  B1 ->  4  B1
     3  -0.00419474  1  B1 ->  2  B1
     4  -0.00418055  1  B2 ->  5  B2
     5   0.00416133  1  B1 ->  6  B1
     6   0.00389958  3  A1 -> 13  A1
     7  -0.00374206  1  B1 ->  9  B1
     8  -0.00351949  2  A1 ->  6  A1
     9   0.00340647  1  B1 ->  7  B1
    10  -0.00333864  3  A1 -> 10  A1

  D2(MP1) =   0.11084103

  CPHF: iter =  1 rms(P) = 0.0045788397 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021422380 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003463289 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000359508 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000076701 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010751 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000778 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000075 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000  -0.0000000000  -0.0000010798
       2   H  -0.0000009119   0.0000000000   0.0000005399
       3   H   0.0000009119   0.0000000000   0.0000005399

  Max Gradient     :   0.0000010798   0.0001000000  yes
  Max Displacement :   0.0000019377   0.0001000000  yes
  Gradient*Displace:   0.0000000000   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -76.2828958478

  MBPT2:
    Function Parameters:
      value_accuracy    = 8.459591e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (4.622716e-08) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000    -0.0000000000     0.3993894869]
           2     H [    0.7465910400     0.0000000000    -0.1996947434]
           3     H [   -0.7465910400    -0.0000000000    -0.1996947434]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95724    1    2         O-H
        STRE       s2     0.95724    1    3         O-H
      Bends:
        BEND       b1   102.51106    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 8.459591e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000    -0.0000000000     0.3993894869]
             2     H [    0.7465910400     0.0000000000    -0.1996947434]
             3     H [   -0.7465910400    -0.0000000000    -0.1996947434]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 30
        nshell = 13
        nprim  = 24
        name = "6-311G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "h2o_mp2006311gssc2vopt.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                        CPU Wall
mpqc:                                  6.70 7.05
  calc:                                6.49 6.82
    mp2-mem:                           6.43 6.77
      Laj:                             0.30 0.34
        make_gmat for Laj:             0.26 0.29
          gmat:                        0.25 0.29
      Pab and Wab:                     0.00 0.00
      Pkj and Wkj:                     0.15 0.14
        make_gmat for Wkj:             0.10 0.09
          gmat:                        0.10 0.09
      cphf:                            0.84 0.78
        gmat:                          0.76 0.70
      hcore contrib.:                  0.10 0.10
      mp2 passes:                      2.32 2.37
        1. q.b.t.:                     0.03 0.03
        2. q.b.t.:                     0.02 0.02
        3. q.t.:                       0.03 0.03
        3.qbt+4.qbt+non-sep contrib.:  1.16 1.22
        4. q.t.:                       0.03 0.02
        Pab and Wab:                   0.08 0.08
        Pkj and Wkj:                   0.01 0.02
        Waj and Laj:                   0.02 0.02
        compute ecorr:                 0.01 0.01
        divide (ia|jb)'s:              0.00 0.00
        erep+1.qt+2.qt:                0.92 0.92
      overlap contrib.:                0.02 0.03
      sep 2PDM contrib.:               0.76 0.99
      vector:                          1.27 1.35
        density:                       0.03 0.02
        evals:                         0.06 0.05
        extrap:                        0.07 0.07
        fock:                          0.92 1.04
          accum:                       0.00 0.00
          ao_gmat:                     0.55 0.60
            start thread:              0.55 0.53
            stop thread:               0.00 0.07
          init pmax:                   0.00 0.00
          local data:                  0.01 0.01
          setup:                       0.15 0.18
          sum:                         0.00 0.00
          symm:                        0.18 0.22
  input:                               0.21 0.22
    vector:                            0.04 0.04
      density:                         0.00 0.00
      evals:                           0.00 0.00
      extrap:                          0.00 0.01
      fock:                            0.03 0.02
        accum:                         0.00 0.00
        ao_gmat:                       0.00 0.01
          start thread:                0.00 0.00
          stop thread:                 0.00 0.00
        init pmax:                     0.00 0.00
        local data:                    0.00 0.00
        setup:                         0.01 0.01
        sum:                           0.00 0.00
        symm:                          0.02 0.01

  End Time: Sat Apr  6 13:34:12 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_mp2006311gssc2vopt.qci0000644001335200001440000000062510250460743023174 0ustar  cljanssuserstest_symmetry:
c2v c2 c1
test_basis:
STO-3G 6-311G**
method:
mp2
followed:

fzv:
0
fixed:

test_method:
scf mp2
frequencies:
no
label:
water test series
socc:
auto
state:
1
optimize:
yes
docc:
auto
fzc:
0
molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_calc:
energy opt
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_mp200sto3gc1.in0000644001335200001440000000316310250460743022044 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water test series
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_mp200sto3gc1.out0000644001335200001440000002236610250460743022253 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:34:12 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 7
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2o_mp200sto3gc1
    restart_file  = h2o_mp200sto3gc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    840 Bytes
  Total memory used per node:     24200 Bytes
  Memory required for one pass:   24200 Bytes
  Minimum memory required:        8968 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

  nuclear repulsion energy =    9.1571164588

                   733 integrals
  iter     1 energy =  -74.9607024827 delta = 7.72168e-01
                   733 integrals
  iter     2 energy =  -74.9607024827 delta = 6.14966e-10

  HOMO is     5   A =  -0.386942
  LUMO is     6   A =   0.592900

  total scf energy =  -74.9607024827

  Memory used for integral intermediates: 31876 Bytes
  Memory used for integral storage:       15972802 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.

  Largest first order coefficients (unique):
     1  -0.05481866  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.03186323  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.03140095  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03056878  3   A  3   A ->  6   A  6   A (+-+-)
     5  -0.02802046  4   A  4   A ->  7   A  7   A (+-+-)
     6  -0.02720709  2   A  2   A ->  6   A  6   A (+-+-)
     7  -0.02397865  3   A  2   A ->  7   A  6   A (+-+-)
     8  -0.02153057  4   A  2   A ->  6   A  6   A (+-+-)
     9  -0.01973867  5   A  5   A ->  6   A  6   A (+-+-)
    10  -0.01868584  4   A  3   A ->  7   A  6   A (+-+-)

  RHF energy [au]:                    -74.960702482710
  MP2 correlation energy [au]:         -0.035043444833
  MP2 energy [au]:                    -74.995745927543

  Value of the MolecularEnergy:  -74.9957459275

  MBPT2:
    Function Parameters:
      value_accuracy    = 9.286122e-09 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990     0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 9.286122e-11 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c1
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3693729440]
             2     H [    0.7839758990     0.0000000000    -0.1846864720]
             3     H [   -0.7839758990     0.0000000000    -0.1846864720]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 7
        nshell = 4
        nprim  = 12
        name = "STO-3G"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 5 ]


  The following keywords in "h2o_mp200sto3gc1.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                              CPU Wall
mpqc:                        0.19 0.19
  calc:                      0.06 0.05
    mp2-mem:                 0.06 0.05
      mp2 passes:            0.00 0.01
        3. q.t.:             0.00 0.00
        4. q.t.:             0.00 0.00
        compute ecorr:       0.00 0.00
        divide (ia|jb)'s:    0.00 0.00
        erep+1.qt+2.qt:      0.00 0.01
      vector:                0.04 0.04
        density:             0.00 0.00
        evals:               0.00 0.00
        extrap:              0.00 0.00
        fock:                0.01 0.00
          accum:             0.00 0.00
          ao_gmat:           0.01 0.00
            start thread:    0.01 0.00
            stop thread:     0.00 0.00
          init pmax:         0.00 0.00
          local data:        0.00 0.00
          setup:             0.00 0.00
          sum:               0.00 0.00
          symm:              0.00 0.00
        vector:              0.02 0.02
          density:           0.00 0.00
          evals:             0.00 0.00
          extrap:            0.00 0.00
          fock:              0.00 0.01
            accum:           0.00 0.00
            ao_gmat:         0.00 0.01
              start thread:  0.00 0.00
              stop thread:   0.00 0.00
            init pmax:       0.00 0.00
            local data:      0.00 0.00
            setup:           0.00 0.00
            sum:             0.00 0.00
            symm:            0.00 0.00
  input:                     0.13 0.13

  End Time: Sat Apr  6 13:34:12 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_mp200sto3gc1.qci0000644001335200001440000000062110250460743022206 0ustar  cljanssuserstest_symmetry:
c2v c2 c1
test_basis:
STO-3G 6-311G**
method:
mp2
followed:

fzv:
0
fixed:

test_method:
scf mp2
frequencies:
no
label:
water test series
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:
0
molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_calc:
energy opt
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_mp200sto3gc1opt.in0000644001335200001440000000316410250460743022570 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water test series
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = yes
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_mp200sto3gc1opt.out0000644001335200001440000010000210250460743022756 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:34:12 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 7
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2o_mp200sto3gc1opt
    restart_file  = h2o_mp200sto3gc1opt.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

  nuclear repulsion energy =    9.1571164588

                   733 integrals
  iter     1 energy =  -74.9607024827 delta = 7.72168e-01
                   733 integrals
  iter     2 energy =  -74.9607024827 delta = 6.14966e-10

  HOMO is     5   A =  -0.386942
  LUMO is     6   A =   0.592900

  total scf energy =  -74.9607024827

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.05481866  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.03186323  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.03140095  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03056878  3   A  3   A ->  6   A  6   A (+-+-)
     5  -0.02802046  4   A  4   A ->  7   A  7   A (+-+-)
     6  -0.02720709  2   A  2   A ->  6   A  6   A (+-+-)
     7  -0.02397865  3   A  2   A ->  7   A  6   A (+-+-)
     8  -0.02153057  4   A  2   A ->  6   A  6   A (+-+-)
     9  -0.01973867  5   A  5   A ->  6   A  6   A (+-+-)
    10  -0.01868584  4   A  3   A ->  7   A  6   A (+-+-)

  RHF energy [au]:                    -74.960702482710
  MP2 correlation energy [au]:         -0.035043444833
  MP2 energy [au]:                    -74.995745927543

  D1(MP2)                =   0.00619445
  S2 matrix 1-norm       =   0.00705024
  S2 matrix inf-norm     =   0.00612560
  S2 diagnostic          =   0.00213415

  Largest S2 values (unique determinants):
     1   0.00612560  4   A ->  6   A
     2   0.00267857  3   A ->  7   A
     3   0.00092097  2   A ->  6   A
     4   0.00000367  1   A ->  6   A
     5  -0.00000000  4   A ->  7   A
     6  -0.00000000  2   A ->  7   A
     7   0.00000000  3   A ->  6   A
     8  -0.00000000  1   A ->  7   A
     9   0.00000000  5   A ->  6   A
    10   0.00000000  5   A ->  7   A

  D2(MP1) =   0.07895280

  CPHF: iter =  1 rms(P) = 0.0027245993 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0001461834 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000006031 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000   0.0000000000  -0.1043510724
       2   H  -0.0273216636   0.0000000000   0.0521755362
       3   H   0.0273216636   0.0000000000   0.0521755362

  Max Gradient     :   0.1043510724   0.0001000000  no
  Max Displacement :   0.1488884722   0.0001000000  no
  Gradient*Displace:   0.0238906106   0.0001000000  no

  taking step of size 0.273518

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.4481613361]
       2     H [    0.7896469990     0.0000000000    -0.2240806681]
       3     H [   -0.7896469990     0.0000000000    -0.2240806681]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.85038
  Minimum orthogonalization residual = 0.3942

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.4994987009

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.85038
  Minimum orthogonalization residual = 0.3942
                   733 integrals
  iter     1 energy =  -74.9508187755 delta = 7.64023e-01
                   733 integrals
  iter     2 energy =  -74.9599802803 delta = 4.28595e-02
                   733 integrals
  iter     3 energy =  -74.9611578756 delta = 1.56935e-02
                   733 integrals
  iter     4 energy =  -74.9613241417 delta = 7.41494e-03
                   733 integrals
  iter     5 energy =  -74.9613298663 delta = 1.10539e-03
                   733 integrals
  iter     6 energy =  -74.9613301112 delta = 2.72229e-04
                   733 integrals
  iter     7 energy =  -74.9613301112 delta = 1.51422e-06

  HOMO is     5   A =  -0.391482
  LUMO is     6   A =   0.539403

  total scf energy =  -74.9613301112

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06536758  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04381986  4   A  4   A ->  6   A  6   A (+-+-)
     3   0.04247479  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03283815  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.03148362  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02786036  2   A  2   A ->  6   A  6   A (+-+-)
     7  -0.02406719  3   A  2   A ->  7   A  6   A (+-+-)
     8   0.02235936  4   A  3   A ->  7   A  6   A (+-+-)
     9   0.02150448  4   A  2   A ->  6   A  6   A (+-+-)
    10  -0.02011542  4   A  3   A ->  7   A  6   A (++++)

  RHF energy [au]:                    -74.961330111246
  MP2 correlation energy [au]:         -0.043544241417
  MP2 energy [au]:                    -75.004874352663

  D1(MP2)                =   0.00745342
  S2 matrix 1-norm       =   0.00784567
  S2 matrix inf-norm     =   0.00744272
  S2 diagnostic          =   0.00258124

  Largest S2 values (unique determinants):
     1  -0.00744272  4   A ->  6   A
     2   0.00332784  3   A ->  7   A
     3  -0.00039919  2   A ->  6   A
     4  -0.00000376  1   A ->  6   A
     5  -0.00000000  3   A ->  6   A
     6   0.00000000  2   A ->  7   A
     7   0.00000000  4   A ->  7   A
     8  -0.00000000  1   A ->  7   A
     9  -0.00000000  5   A ->  7   A
    10  -0.00000000  5   A ->  6   A

  D2(MP1) =   0.09410996

  CPHF: iter =  1 rms(P) = 0.0037342977 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0004164707 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000000711 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000   0.0198561222
       2   H   0.0216675571   0.0000000000  -0.0099280611
       3   H  -0.0216675571  -0.0000000000  -0.0099280611

  Max Gradient     :   0.0216675571   0.0001000000  no
  Max Displacement :   0.0663291257   0.0001000000  no
  Gradient*Displace:   0.0026380642   0.0001000000  no

  taking step of size 0.080566

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.4523599771]
       2     H [    0.7545471347     0.0000000000    -0.2261799886]
       3     H [   -0.7545471347     0.0000000000    -0.2261799886]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88917
  Minimum orthogonalization residual = 0.380095

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.6942610115

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88917
  Minimum orthogonalization residual = 0.380095
                   733 integrals
  iter     1 energy =  -74.9637391968 delta = 7.80779e-01
                   733 integrals
  iter     2 energy =  -74.9640405302 delta = 6.14673e-03
                   733 integrals
  iter     3 energy =  -74.9640585642 delta = 1.25046e-03
                   733 integrals
  iter     4 energy =  -74.9640601070 delta = 4.58261e-04
                   733 integrals
  iter     5 energy =  -74.9640602204 delta = 1.54118e-04
                   733 integrals
  iter     6 energy =  -74.9640602311 delta = 6.51272e-05
                   733 integrals
  iter     7 energy =  -74.9640602311 delta = 6.88700e-09

  HOMO is     5   A =  -0.393978
  LUMO is     6   A =   0.563648

  total scf energy =  -74.9640602311

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06422900  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04146946  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.04079456  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03244808  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.02939765  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02775642  2   A  2   A ->  6   A  6   A (+-+-)
     7   0.02386669  3   A  2   A ->  7   A  6   A (+-+-)
     8  -0.02087254  4   A  3   A ->  7   A  6   A (+-+-)
     9   0.02067151  4   A  2   A ->  6   A  6   A (+-+-)
    10   0.01992201  4   A  3   A ->  7   A  6   A (++++)

  RHF energy [au]:                    -74.964060231058
  MP2 correlation energy [au]:         -0.042013329982
  MP2 energy [au]:                    -75.006073561040

  D1(MP2)                =   0.00682638
  S2 matrix 1-norm       =   0.00721903
  S2 matrix inf-norm     =   0.00681468
  S2 diagnostic          =   0.00241892

  Largest S2 values (unique determinants):
     1  -0.00681468  4   A ->  6   A
     2  -0.00345145  3   A ->  7   A
     3  -0.00039943  2   A ->  6   A
     4  -0.00000492  1   A ->  6   A
     5  -0.00000000  4   A ->  7   A
     6   0.00000000  3   A ->  6   A
     7  -0.00000000  2   A ->  7   A
     8  -0.00000000  5   A ->  6   A
     9   0.00000000  5   A ->  7   A
    10   0.00000000  1   A ->  7   A

  D2(MP1) =   0.09184844

  CPHF: iter =  1 rms(P) = 0.0033350279 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003843243 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000000415 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000  -0.0000000000   0.0051437290
       2   H  -0.0017318901   0.0000000000  -0.0025718645
       3   H   0.0017318901  -0.0000000000  -0.0025718645

  Max Gradient     :   0.0051437290   0.0001000000  no
  Max Displacement :   0.0120367589   0.0001000000  no
  Gradient*Displace:   0.0001341252   0.0001000000  no

  taking step of size 0.022750

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.4460204515]
       2     H [    0.7609167137    -0.0000000000    -0.2230102257]
       3     H [   -0.7609167137    -0.0000000000    -0.2230102257]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88624
  Minimum orthogonalization residual = 0.378909

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.7041635390

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88624
  Minimum orthogonalization residual = 0.378909
                   733 integrals
  iter     1 energy =  -74.9644790370 delta = 7.79397e-01
                   733 integrals
  iter     2 energy =  -74.9645130048 delta = 2.48642e-03
                   733 integrals
  iter     3 energy =  -74.9645209615 delta = 1.56206e-03
                   733 integrals
  iter     4 energy =  -74.9645211818 delta = 2.67611e-04
                   733 integrals
  iter     5 energy =  -74.9645211846 delta = 2.41857e-05
                   731 integrals
  iter     6 energy =  -74.9645211847 delta = 3.27924e-06
                   733 integrals
  iter     7 energy =  -74.9645211847 delta = 2.81283e-09

  HOMO is     5   A =  -0.393301
  LUMO is     6   A =   0.563442

  total scf energy =  -74.9645211847

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06361788  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04097219  4   A  4   A ->  6   A  6   A (+-+-)
     3   0.04027476  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03218469  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.02971002  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02772181  2   A  2   A ->  6   A  6   A (+-+-)
     7  -0.02390237  3   A  2   A ->  7   A  6   A (+-+-)
     8   0.02089459  4   A  3   A ->  7   A  6   A (+-+-)
     9   0.02085036  4   A  2   A ->  6   A  6   A (+-+-)
    10  -0.01938017  4   A  3   A ->  7   A  6   A (++++)

  RHF energy [au]:                    -74.964521184694
  MP2 correlation energy [au]:         -0.041614799011
  MP2 energy [au]:                    -75.006135983705

  D1(MP2)                =   0.00684648
  S2 matrix 1-norm       =   0.00713651
  S2 matrix inf-norm     =   0.00684027
  S2 diagnostic          =   0.00240986

  Largest S2 values (unique determinants):
     1  -0.00684027  4   A ->  6   A
     2   0.00334662  3   A ->  7   A
     3  -0.00029155  2   A ->  6   A
     4  -0.00000469  1   A ->  6   A
     5  -0.00000000  4   A ->  7   A
     6   0.00000000  2   A ->  7   A
     7  -0.00000000  3   A ->  6   A
     8  -0.00000000  1   A ->  7   A
     9  -0.00000000  5   A ->  7   A
    10   0.00000000  5   A ->  6   A

  D2(MP1) =   0.09111578

  CPHF: iter =  1 rms(P) = 0.0033314085 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003659506 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000000267 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000  -0.0005227565
       2   H  -0.0000161327   0.0000000000   0.0002613783
       3   H   0.0000161327  -0.0000000000   0.0002613783

  Max Gradient     :   0.0005227565   0.0001000000  no
  Max Displacement :   0.0008612775   0.0001000000  no
  Gradient*Displace:   0.0000006595   0.0001000000  yes

  taking step of size 0.001516

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.4464762200]
       2     H [    0.7606568325    -0.0000000000    -0.2232381100]
       3     H [   -0.7606568325    -0.0000000000    -0.2232381100]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88621
  Minimum orthogonalization residual = 0.379085

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.7021675375

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88621
  Minimum orthogonalization residual = 0.379085
                   733 integrals
  iter     1 energy =  -74.9644822329 delta = 7.78480e-01
                   733 integrals
  iter     2 energy =  -74.9644824367 delta = 2.03721e-04
                   733 integrals
  iter     3 energy =  -74.9644824746 delta = 9.55177e-05
                   733 integrals
  iter     4 energy =  -74.9644824781 delta = 3.46343e-05
                   733 integrals
  iter     5 energy =  -74.9644824782 delta = 3.92881e-06
                   733 integrals
  iter     6 energy =  -74.9644824782 delta = 6.15922e-07

  HOMO is     5   A =  -0.393337
  LUMO is     6   A =   0.563311

  total scf energy =  -74.9644824782

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06367087  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04102349  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.04032414  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03220711  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.02969912  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02772497  2   A  2   A ->  6   A  6   A (+-+-)
     7   0.02390095  3   A  2   A ->  7   A  6   A (+-+-)
     8  -0.02090227  4   A  3   A ->  7   A  6   A (+-+-)
     9   0.02084208  4   A  2   A ->  6   A  6   A (+-+-)
    10   0.01942186  4   A  3   A ->  7   A  6   A (++++)

  RHF energy [au]:                    -74.964482478210
  MP2 correlation energy [au]:         -0.041653832420
  MP2 energy [au]:                    -75.006136310631

  D1(MP2)                =   0.00684862
  S2 matrix 1-norm       =   0.00714639
  S2 matrix inf-norm     =   0.00684206
  S2 diagnostic          =   0.00241141

  Largest S2 values (unique determinants):
     1  -0.00684206  4   A ->  6   A
     2  -0.00335344  3   A ->  7   A
     3  -0.00029963  2   A ->  6   A
     4  -0.00000470  1   A ->  6   A
     5   0.00000000  4   A ->  7   A
     6  -0.00000000  3   A ->  6   A
     7  -0.00000000  2   A ->  7   A
     8   0.00000000  1   A ->  7   A
     9   0.00000000  5   A ->  7   A
    10  -0.00000000  5   A ->  6   A

  D2(MP1) =   0.09118486

  CPHF: iter =  1 rms(P) = 0.0033340799 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003675127 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000000215 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000   0.0000000000   0.0000140350
       2   H   0.0000126351   0.0000000000  -0.0000070175
       3   H  -0.0000126351  -0.0000000000  -0.0000070175

  Max Gradient     :   0.0000140350   0.0001000000  yes
  Max Displacement :   0.0000301392   0.0001000000  yes
  Gradient*Displace:   0.0000000009   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -75.0061363106

  MBPT2:
    Function Parameters:
      value_accuracy    = 1.759240e-09 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (4.289606e-07) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [   -0.0000000000    -0.0000000000     0.4464762200]
           2     H [    0.7606568325    -0.0000000000    -0.2232381100]
           3     H [   -0.7606568325    -0.0000000000    -0.2232381100]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     1.01347    1    2         O-H
        STRE       s2     1.01347    1    3         O-H
      Bends:
        BEND       b1    97.27590    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 1.759240e-11 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c1
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [   -0.0000000000    -0.0000000000     0.4464762200]
             2     H [    0.7606568325    -0.0000000000    -0.2232381100]
             3     H [   -0.7606568325    -0.0000000000    -0.2232381100]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 7
        nshell = 4
        nprim  = 12
        name = "STO-3G"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 5 ]


  The following keywords in "h2o_mp200sto3gc1opt.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                        CPU Wall
mpqc:                                  0.62 0.63
  calc:                                0.48 0.50
    mp2-mem:                           0.48 0.48
      Laj:                             0.03 0.03
        make_gmat for Laj:             0.02 0.02
          gmat:                        0.02 0.02
      Pab and Wab:                     0.00 0.00
      Pkj and Wkj:                     0.01 0.01
        make_gmat for Wkj:             0.00 0.00
          gmat:                        0.00 0.00
      cphf:                            0.03 0.02
        gmat:                          0.01 0.01
      hcore contrib.:                  0.03 0.02
      mp2 passes:                      0.08 0.08
        1. q.b.t.:                     0.00 0.00
        2. q.b.t.:                     0.00 0.00
        3. q.t.:                       0.00 0.00
        3.qbt+4.qbt+non-sep contrib.:  0.03 0.04
        4. q.t.:                       0.00 0.00
        Pab and Wab:                   0.00 0.00
        Pkj and Wkj:                   0.00 0.00
        Waj and Laj:                   0.00 0.00
        compute ecorr:                 0.01 0.00
        divide (ia|jb)'s:              0.00 0.00
        erep+1.qt+2.qt:                0.04 0.04
      overlap contrib.:                0.00 0.01
      sep 2PDM contrib.:               0.01 0.03
      vector:                          0.16 0.13
        density:                       0.00 0.00
        evals:                         0.02 0.01
        extrap:                        0.01 0.01
        fock:                          0.05 0.03
          accum:                       0.00 0.00
          ao_gmat:                     0.05 0.03
            start thread:              0.05 0.02
            stop thread:               0.00 0.00
          init pmax:                   0.00 0.00
          local data:                  0.00 0.00
          setup:                       0.00 0.00
          sum:                         0.00 0.00
          symm:                        0.00 0.00
        vector:                        0.03 0.02
          density:                     0.00 0.00
          evals:                       0.00 0.00
          extrap:                      0.01 0.00
          fock:                        0.01 0.01
            accum:                     0.00 0.00
            ao_gmat:                   0.01 0.01
              start thread:            0.01 0.00
              stop thread:             0.00 0.00
            init pmax:                 0.00 0.00
            local data:                0.00 0.00
            setup:                     0.00 0.00
            sum:                       0.00 0.00
            symm:                      0.00 0.00
  input:                               0.13 0.13

  End Time: Sat Apr  6 13:34:13 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_mp200sto3gc1opt.qci0000644001335200001440000000062210250460743022732 0ustar  cljanssuserstest_symmetry:
c2v c2 c1
test_basis:
STO-3G 6-311G**
method:
mp2
followed:

fzv:
0
fixed:

test_method:
scf mp2
frequencies:
no
label:
water test series
socc:
auto
state:
1
optimize:
yes
docc:
auto
fzc:
0
molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_calc:
energy opt
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_mp200sto3gc2.in0000644001335200001440000000316310250460743022045 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water test series
% molecule specification
molecule: (
  symmetry = C2
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_mp200sto3gc2.out0000644001335200001440000002231210250460743022243 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:34:13 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     3
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 2 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     3
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     2   B =  -0.386942
      LUMO is     4   A =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 2 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2o_mp200sto3gc2
    restart_file  = h2o_mp200sto3gc2.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    840 Bytes
  Total memory used per node:     24200 Bytes
  Memory required for one pass:   24200 Bytes
  Minimum memory required:        8968 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1571164588

                   565 integrals
  iter     1 energy =  -74.9607024827 delta = 7.73012e-01
                   565 integrals
  iter     2 energy =  -74.9607024827 delta = 1.42038e-09

  HOMO is     2   B =  -0.386942
  LUMO is     4   A =   0.592900

  total scf energy =  -74.9607024827

  Memory used for integral intermediates: 31876 Bytes
  Memory used for integral storage:       15972802 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.

  Largest first order coefficients (unique):
     1  -0.05481866  1   B  1   B ->  3   B  3   B (+-+-)
     2  -0.03186323  3   A  3   A ->  4   A  4   A (+-+-)
     3   0.03140095  3   A  1   B ->  4   A  3   B (+-+-)
     4  -0.03056878  1   B  1   B ->  4   A  4   A (+-+-)
     5  -0.02802046  3   A  3   A ->  3   B  3   B (+-+-)
     6  -0.02720709  2   A  2   A ->  4   A  4   A (+-+-)
     7  -0.02397865  1   B  2   A ->  3   B  4   A (+-+-)
     8   0.02153057  3   A  2   A ->  4   A  4   A (+-+-)
     9  -0.01973867  2   B  2   B ->  4   A  4   A (+-+-)
    10   0.01868584  3   A  1   B ->  3   B  4   A (+-+-)

  RHF energy [au]:                    -74.960702482710
  MP2 correlation energy [au]:         -0.035043444838
  MP2 energy [au]:                    -74.995745927548

  Value of the MolecularEnergy:  -74.9957459275

  MBPT2:
    Function Parameters:
      value_accuracy    = 3.528176e-08 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 3.528176e-10 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3693729440]
             2     H [    0.7839758990     0.0000000000    -0.1846864720]
             3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 7
        nshell = 4
        nprim  = 12
        name = "STO-3G"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 2 ]


  The following keywords in "h2o_mp200sto3gc2.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                            CPU Wall
mpqc:                      0.20 0.21
  calc:                    0.02 0.03
    mp2-mem:               0.02 0.03
      mp2 passes:          0.01 0.01
        3. q.t.:           0.00 0.00
        4. q.t.:           0.00 0.00
        compute ecorr:     0.00 0.00
        divide (ia|jb)'s:  0.00 0.00
        erep+1.qt+2.qt:    0.01 0.01
      vector:              0.01 0.02
        density:           0.00 0.00
        evals:             0.00 0.00
        extrap:            0.00 0.00
        fock:              0.00 0.01
          accum:           0.00 0.00
          ao_gmat:         0.00 0.00
            start thread:  0.00 0.00
            stop thread:   0.00 0.00
          init pmax:       0.00 0.00
          local data:      0.00 0.00
          setup:           0.00 0.00
          sum:             0.00 0.00
          symm:            0.00 0.00
  input:                   0.17 0.17
    vector:                0.04 0.03
      density:             0.00 0.00
      evals:               0.00 0.00
      extrap:              0.00 0.00
      fock:                0.03 0.02
        accum:             0.00 0.00
        ao_gmat:           0.01 0.01
          start thread:    0.00 0.00
          stop thread:     0.00 0.00
        init pmax:         0.00 0.00
        local data:        0.00 0.00
        setup:             0.00 0.00
        sum:               0.00 0.00
        symm:              0.02 0.01

  End Time: Sat Apr  6 13:34:13 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_mp200sto3gc2.qci0000644001335200001440000000062110250460743022207 0ustar  cljanssuserstest_symmetry:
c2v c2 c1
test_basis:
STO-3G 6-311G**
method:
mp2
followed:

fzv:
0
fixed:

test_method:
scf mp2
frequencies:
no
label:
water test series
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:
0
molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_calc:
energy opt
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_mp200sto3gc2opt.in0000644001335200001440000000316410250460743022571 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water test series
% molecule specification
molecule: (
  symmetry = C2
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = yes
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_mp200sto3gc2opt.out0000644001335200001440000010012410250460743022764 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:34:13 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     3
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 2 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     3
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     2   B =  -0.386942
      LUMO is     4   A =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 2 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2o_mp200sto3gc2opt
    restart_file  = h2o_mp200sto3gc2opt.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1571164588

                   565 integrals
  iter     1 energy =  -74.9607024827 delta = 7.73012e-01
                   565 integrals
  iter     2 energy =  -74.9607024827 delta = 1.42038e-09

  HOMO is     2   B =  -0.386942
  LUMO is     4   A =   0.592900

  total scf energy =  -74.9607024827

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.05481866  1   B  1   B ->  3   B  3   B (+-+-)
     2  -0.03186323  3   A  3   A ->  4   A  4   A (+-+-)
     3   0.03140095  3   A  1   B ->  4   A  3   B (+-+-)
     4  -0.03056878  1   B  1   B ->  4   A  4   A (+-+-)
     5  -0.02802046  3   A  3   A ->  3   B  3   B (+-+-)
     6  -0.02720709  2   A  2   A ->  4   A  4   A (+-+-)
     7  -0.02397865  1   B  2   A ->  3   B  4   A (+-+-)
     8   0.02153057  3   A  2   A ->  4   A  4   A (+-+-)
     9  -0.01973867  2   B  2   B ->  4   A  4   A (+-+-)
    10   0.01868584  3   A  1   B ->  3   B  4   A (+-+-)

  RHF energy [au]:                    -74.960702482710
  MP2 correlation energy [au]:         -0.035043444838
  MP2 energy [au]:                    -74.995745927548

  D1(MP2)                =   0.00619445
  S2 matrix 1-norm       =   0.00705024
  S2 matrix inf-norm     =   0.00612560
  S2 diagnostic          =   0.00213415

  Largest S2 values (unique determinants):
     1  -0.00612560  3   A ->  4   A
     2   0.00267857  1   B ->  3   B
     3   0.00092097  2   A ->  4   A
     4  -0.00000367  1   A ->  4   A
     5  -0.00000000  1   B ->  4   A
     6   0.00000000  3   A ->  3   B
     7   0.00000000  2   A ->  3   B
     8   0.00000000  2   B ->  3   B
     9  -0.00000000  1   A ->  3   B
    10   0.00000000  2   B ->  4   A

  D2(MP1) =   0.07895280

  CPHF: iter =  1 rms(P) = 0.0027245993 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0001461834 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000006031 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000  -0.0000000000  -0.1043510726
       2   H  -0.0273216636  -0.0000000000   0.0521755363
       3   H   0.0273216636   0.0000000000   0.0521755363

  Max Gradient     :   0.1043510726   0.0001000000  no
  Max Displacement :   0.1488884724   0.0001000000  no
  Gradient*Displace:   0.0238906107   0.0001000000  no

  taking step of size 0.273518

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000    -0.0000000000     0.4481613363]
       2     H [    0.7896469989    -0.0000000000    -0.2240806681]
       3     H [   -0.7896469989    -0.0000000000    -0.2240806681]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):             4     3
  Maximum orthogonalization residual = 1.85038
  Minimum orthogonalization residual = 0.3942

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.4994987002

  Using symmetric orthogonalization.
  n(SO):             4     3
  Maximum orthogonalization residual = 1.85038
  Minimum orthogonalization residual = 0.3942
                   565 integrals
  iter     1 energy =  -74.9508187755 delta = 7.65136e-01
                   565 integrals
  iter     2 energy =  -74.9599802803 delta = 4.29469e-02
                   565 integrals
  iter     3 energy =  -74.9611553557 delta = 1.61259e-02
                   565 integrals
  iter     4 energy =  -74.9613245098 delta = 7.93119e-03
                   565 integrals
  iter     5 energy =  -74.9613299431 delta = 1.24077e-03
                   565 integrals
  iter     6 energy =  -74.9613301112 delta = 2.44179e-04
                   565 integrals
  iter     7 energy =  -74.9613301112 delta = 1.49221e-06

  HOMO is     2   B =  -0.391482
  LUMO is     4   A =   0.539403

  total scf energy =  -74.9613301112

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06536758  1   B  1   B ->  3   B  3   B (+-+-)
     2  -0.04381986  3   A  3   A ->  4   A  4   A (+-+-)
     3   0.04247479  3   A  1   B ->  4   A  3   B (+-+-)
     4  -0.03283815  3   A  3   A ->  3   B  3   B (+-+-)
     5  -0.03148362  1   B  1   B ->  4   A  4   A (+-+-)
     6  -0.02786036  2   A  2   A ->  4   A  4   A (+-+-)
     7  -0.02406719  1   B  2   A ->  3   B  4   A (+-+-)
     8   0.02235936  3   A  1   B ->  3   B  4   A (+-+-)
     9   0.02150448  3   A  2   A ->  4   A  4   A (+-+-)
    10  -0.02011542  3   A  1   B ->  3   B  4   A (++++)

  RHF energy [au]:                    -74.961330111231
  MP2 correlation energy [au]:         -0.043544241430
  MP2 energy [au]:                    -75.004874352662

  D1(MP2)                =   0.00745342
  S2 matrix 1-norm       =   0.00784567
  S2 matrix inf-norm     =   0.00744272
  S2 diagnostic          =   0.00258124

  Largest S2 values (unique determinants):
     1  -0.00744272  3   A ->  4   A
     2   0.00332784  1   B ->  3   B
     3  -0.00039919  2   A ->  4   A
     4  -0.00000376  1   A ->  4   A
     5  -0.00000000  1   B ->  4   A
     6   0.00000000  2   A ->  3   B
     7   0.00000000  2   B ->  3   B
     8  -0.00000000  3   A ->  3   B
     9   0.00000000  1   A ->  3   B
    10  -0.00000000  2   B ->  4   A

  D2(MP1) =   0.09410996

  CPHF: iter =  1 rms(P) = 0.0037342977 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0004164707 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000000711 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000   0.0198561224
       2   H   0.0216675571  -0.0000000000  -0.0099280612
       3   H  -0.0216675571   0.0000000000  -0.0099280612

  Max Gradient     :   0.0216675571   0.0001000000  no
  Max Displacement :   0.0663291256   0.0001000000  no
  Gradient*Displace:   0.0026380642   0.0001000000  no

  taking step of size 0.080566

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000     0.0000000000     0.4523599771]
       2     H [    0.7545471347    -0.0000000000    -0.2261799886]
       3     H [   -0.7545471347    -0.0000000000    -0.2261799886]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):             4     3
  Maximum orthogonalization residual = 1.88917
  Minimum orthogonalization residual = 0.380095

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.6942610115

  Using symmetric orthogonalization.
  n(SO):             4     3
  Maximum orthogonalization residual = 1.88917
  Minimum orthogonalization residual = 0.380095
                   565 integrals
  iter     1 energy =  -74.9637391968 delta = 7.81590e-01
                   565 integrals
  iter     2 energy =  -74.9640405302 delta = 6.52790e-03
                   565 integrals
  iter     3 energy =  -74.9640586294 delta = 1.40686e-03
                   565 integrals
  iter     4 energy =  -74.9640601200 delta = 5.30546e-04
                   565 integrals
  iter     5 energy =  -74.9640602221 delta = 1.63375e-04
                   565 integrals
  iter     6 energy =  -74.9640602311 delta = 6.47068e-05
                   565 integrals
  iter     7 energy =  -74.9640602311 delta = 1.82214e-08

  HOMO is     2   B =  -0.393978
  LUMO is     4   A =   0.563648

  total scf energy =  -74.9640602311

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06422900  1   B  1   B ->  3   B  3   B (+-+-)
     2  -0.04146946  3   A  3   A ->  4   A  4   A (+-+-)
     3   0.04079456  3   A  1   B ->  4   A  3   B (+-+-)
     4  -0.03244808  3   A  3   A ->  3   B  3   B (+-+-)
     5  -0.02939765  1   B  1   B ->  4   A  4   A (+-+-)
     6  -0.02775642  2   A  2   A ->  4   A  4   A (+-+-)
     7  -0.02386669  1   B  2   A ->  3   B  4   A (+-+-)
     8   0.02087254  3   A  1   B ->  3   B  4   A (+-+-)
     9   0.02067151  3   A  2   A ->  4   A  4   A (+-+-)
    10  -0.01992201  3   A  1   B ->  3   B  4   A (++++)

  RHF energy [au]:                    -74.964060231057
  MP2 correlation energy [au]:         -0.042013329983
  MP2 energy [au]:                    -75.006073561040

  D1(MP2)                =   0.00682638
  S2 matrix 1-norm       =   0.00721903
  S2 matrix inf-norm     =   0.00681468
  S2 diagnostic          =   0.00241892

  Largest S2 values (unique determinants):
     1  -0.00681468  3   A ->  4   A
     2   0.00345145  1   B ->  3   B
     3  -0.00039943  2   A ->  4   A
     4  -0.00000492  1   A ->  4   A
     5   0.00000000  1   B ->  4   A
     6  -0.00000000  2   A ->  3   B
     7   0.00000000  2   B ->  3   B
     8   0.00000000  3   A ->  3   B
     9  -0.00000000  1   A ->  3   B
    10  -0.00000000  2   B ->  4   A

  D2(MP1) =   0.09184844

  CPHF: iter =  1 rms(P) = 0.0033350279 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003843243 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000000415 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000   0.0051437290
       2   H  -0.0017318901  -0.0000000000  -0.0025718645
       3   H   0.0017318901   0.0000000000  -0.0025718645

  Max Gradient     :   0.0051437290   0.0001000000  no
  Max Displacement :   0.0120367590   0.0001000000  no
  Gradient*Displace:   0.0001341252   0.0001000000  no

  taking step of size 0.022750

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000    -0.0000000000     0.4460204515]
       2     H [    0.7609167137    -0.0000000000    -0.2230102257]
       3     H [   -0.7609167137    -0.0000000000    -0.2230102257]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):             4     3
  Maximum orthogonalization residual = 1.88624
  Minimum orthogonalization residual = 0.378909

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.7041635390

  Using symmetric orthogonalization.
  n(SO):             4     3
  Maximum orthogonalization residual = 1.88624
  Minimum orthogonalization residual = 0.378909
                   565 integrals
  iter     1 energy =  -74.9644790370 delta = 7.80018e-01
                   565 integrals
  iter     2 energy =  -74.9645130048 delta = 2.60208e-03
                   565 integrals
  iter     3 energy =  -74.9645209994 delta = 1.70492e-03
                   565 integrals
  iter     4 energy =  -74.9645211824 delta = 2.62450e-04
                   565 integrals
  iter     5 energy =  -74.9645211847 delta = 2.39471e-05
                   564 integrals
  iter     6 energy =  -74.9645211849 delta = 2.55684e-06
                   565 integrals
  iter     7 energy =  -74.9645211847 delta = 2.76153e-09

  HOMO is     2   B =  -0.393301
  LUMO is     4   A =   0.563442

  total scf energy =  -74.9645211847

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06361788  1   B  1   B ->  3   B  3   B (+-+-)
     2  -0.04097219  3   A  3   A ->  4   A  4   A (+-+-)
     3   0.04027476  3   A  1   B ->  4   A  3   B (+-+-)
     4  -0.03218469  3   A  3   A ->  3   B  3   B (+-+-)
     5  -0.02971002  1   B  1   B ->  4   A  4   A (+-+-)
     6  -0.02772181  2   A  2   A ->  4   A  4   A (+-+-)
     7  -0.02390237  1   B  2   A ->  3   B  4   A (+-+-)
     8   0.02089459  3   A  1   B ->  3   B  4   A (+-+-)
     9   0.02085036  3   A  2   A ->  4   A  4   A (+-+-)
    10  -0.01938017  3   A  1   B ->  3   B  4   A (++++)

  RHF energy [au]:                    -74.964521184694
  MP2 correlation energy [au]:         -0.041614799018
  MP2 energy [au]:                    -75.006135983711

  D1(MP2)                =   0.00684648
  S2 matrix 1-norm       =   0.00713651
  S2 matrix inf-norm     =   0.00684027
  S2 diagnostic          =   0.00240986

  Largest S2 values (unique determinants):
     1  -0.00684027  3   A ->  4   A
     2   0.00334662  1   B ->  3   B
     3  -0.00029155  2   A ->  4   A
     4  -0.00000469  1   A ->  4   A
     5   0.00000000  3   A ->  3   B
     6  -0.00000000  1   B ->  4   A
     7   0.00000000  2   B ->  3   B
     8   0.00000000  2   A ->  3   B
     9  -0.00000000  1   A ->  3   B
    10   0.00000000  2   B ->  4   A

  D2(MP1) =   0.09111578

  CPHF: iter =  1 rms(P) = 0.0033314085 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003659506 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000000267 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000   0.0000000000  -0.0005227566
       2   H  -0.0000161327  -0.0000000000   0.0002613783
       3   H   0.0000161327   0.0000000000   0.0002613783

  Max Gradient     :   0.0005227566   0.0001000000  no
  Max Displacement :   0.0008612777   0.0001000000  no
  Gradient*Displace:   0.0000006595   0.0001000000  yes

  taking step of size 0.001516

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000     0.0000000000     0.4464762200]
       2     H [    0.7606568324    -0.0000000000    -0.2232381100]
       3     H [   -0.7606568324    -0.0000000000    -0.2232381100]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):             4     3
  Maximum orthogonalization residual = 1.88621
  Minimum orthogonalization residual = 0.379085

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.7021675370

  Using symmetric orthogonalization.
  n(SO):             4     3
  Maximum orthogonalization residual = 1.88621
  Minimum orthogonalization residual = 0.379085
                   565 integrals
  iter     1 energy =  -74.9644822329 delta = 7.79167e-01
                   565 integrals
  iter     2 energy =  -74.9644824367 delta = 2.08205e-04
                   565 integrals
  iter     3 energy =  -74.9644824747 delta = 1.01751e-04
                   565 integrals
  iter     4 energy =  -74.9644824781 delta = 3.67676e-05
                   565 integrals
  iter     5 energy =  -74.9644824782 delta = 4.10000e-06
                   564 integrals
  iter     6 energy =  -74.9644824778 delta = 5.04557e-07

  HOMO is     2   B =  -0.393337
  LUMO is     4   A =   0.563311

  total scf energy =  -74.9644824778

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06367087  1   B  1   B ->  3   B  3   B (+-+-)
     2  -0.04102349  3   A  3   A ->  4   A  4   A (+-+-)
     3   0.04032414  3   A  1   B ->  4   A  3   B (+-+-)
     4  -0.03220711  3   A  3   A ->  3   B  3   B (+-+-)
     5  -0.02969912  1   B  1   B ->  4   A  4   A (+-+-)
     6  -0.02772497  2   A  2   A ->  4   A  4   A (+-+-)
     7  -0.02390095  1   B  2   A ->  3   B  4   A (+-+-)
     8   0.02090227  3   A  1   B ->  3   B  4   A (+-+-)
     9   0.02084208  3   A  2   A ->  4   A  4   A (+-+-)
    10  -0.01942186  3   A  1   B ->  3   B  4   A (++++)

  RHF energy [au]:                    -74.964482477843
  MP2 correlation energy [au]:         -0.041653832431
  MP2 energy [au]:                    -75.006136310275

  D1(MP2)                =   0.00684862
  S2 matrix 1-norm       =   0.00714639
  S2 matrix inf-norm     =   0.00684206
  S2 diagnostic          =   0.00241141

  Largest S2 values (unique determinants):
     1  -0.00684206  3   A ->  4   A
     2   0.00335344  1   B ->  3   B
     3  -0.00029963  2   A ->  4   A
     4  -0.00000470  1   A ->  4   A
     5   0.00000000  2   A ->  3   B
     6   0.00000000  2   B ->  3   B
     7  -0.00000000  1   B ->  4   A
     8  -0.00000000  3   A ->  3   B
     9   0.00000000  1   A ->  3   B
    10   0.00000000  2   B ->  4   A

  D2(MP1) =   0.09118486

  CPHF: iter =  1 rms(P) = 0.0033340799 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003675127 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000000215 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000   0.0000000000   0.0000140351
       2   H   0.0000126351  -0.0000000000  -0.0000070176
       3   H  -0.0000126351   0.0000000000  -0.0000070176

  Max Gradient     :   0.0000140351   0.0001000000  yes
  Max Displacement :   0.0000301391   0.0001000000  yes
  Gradient*Displace:   0.0000000009   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -75.0061363103

  MBPT2:
    Function Parameters:
      value_accuracy    = 2.890555e-09 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (4.289606e-07) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [   -0.0000000000     0.0000000000     0.4464762200]
           2     H [    0.7606568324    -0.0000000000    -0.2232381100]
           3     H [   -0.7606568324    -0.0000000000    -0.2232381100]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     1.01347    1    2         O-H
        STRE       s2     1.01347    1    3         O-H
      Bends:
        BEND       b1    97.27590    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 2.890555e-11 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [   -0.0000000000     0.0000000000     0.4464762200]
             2     H [    0.7606568324    -0.0000000000    -0.2232381100]
             3     H [   -0.7606568324    -0.0000000000    -0.2232381100]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 7
        nshell = 4
        nprim  = 12
        name = "STO-3G"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 2 ]


  The following keywords in "h2o_mp200sto3gc2opt.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                        CPU Wall
mpqc:                                  0.73 0.75
  calc:                                0.57 0.58
    mp2-mem:                           0.55 0.55
      Laj:                             0.02 0.04
        make_gmat for Laj:             0.01 0.03
          gmat:                        0.01 0.03
      Pab and Wab:                     0.00 0.00
      Pkj and Wkj:                     0.01 0.01
        make_gmat for Wkj:             0.01 0.01
          gmat:                        0.01 0.01
      cphf:                            0.04 0.04
        gmat:                          0.03 0.03
      hcore contrib.:                  0.03 0.02
      mp2 passes:                      0.06 0.08
        1. q.b.t.:                     0.00 0.00
        2. q.b.t.:                     0.00 0.00
        3. q.t.:                       0.01 0.00
        3.qbt+4.qbt+non-sep contrib.:  0.02 0.04
        4. q.t.:                       0.00 0.00
        Pab and Wab:                   0.00 0.00
        Pkj and Wkj:                   0.01 0.00
        Waj and Laj:                   0.01 0.00
        compute ecorr:                 0.00 0.00
        divide (ia|jb)'s:              0.00 0.00
        erep+1.qt+2.qt:                0.01 0.04
      overlap contrib.:                0.01 0.01
      sep 2PDM contrib.:               0.04 0.03
      vector:                          0.17 0.16
        density:                       0.00 0.01
        evals:                         0.00 0.01
        extrap:                        0.06 0.02
        fock:                          0.05 0.07
          accum:                       0.00 0.00
          ao_gmat:                     0.03 0.03
            start thread:              0.03 0.01
            stop thread:               0.00 0.01
          init pmax:                   0.00 0.00
          local data:                  0.00 0.00
          setup:                       0.00 0.02
          sum:                         0.00 0.00
          symm:                        0.01 0.02
  input:                               0.16 0.17
    vector:                            0.03 0.03
      density:                         0.01 0.00
      evals:                           0.00 0.00
      extrap:                          0.01 0.00
      fock:                            0.00 0.02
        accum:                         0.00 0.00
        ao_gmat:                       0.00 0.01
          start thread:                0.00 0.00
          stop thread:                 0.00 0.00
        init pmax:                     0.00 0.00
        local data:                    0.00 0.00
        setup:                         0.00 0.00
        sum:                           0.00 0.00
        symm:                          0.00 0.01

  End Time: Sat Apr  6 13:34:14 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_mp200sto3gc2opt.qci0000644001335200001440000000062210250460743022733 0ustar  cljanssuserstest_symmetry:
c2v c2 c1
test_basis:
STO-3G 6-311G**
method:
mp2
followed:

fzv:
0
fixed:

test_method:
scf mp2
frequencies:
no
label:
water test series
socc:
auto
state:
1
optimize:
yes
docc:
auto
fzc:
0
molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_calc:
energy opt
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_mp200sto3gc2v.in0000644001335200001440000000316410250460743022234 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water test series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_mp200sto3gc2v.out0000644001335200001440000002236310250460743022437 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:34:14 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2o_mp200sto3gc2v
    restart_file  = h2o_mp200sto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    840 Bytes
  Total memory used per node:     24200 Bytes
  Memory required for one pass:   24200 Bytes
  Minimum memory required:        8968 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1571164588

                   565 integrals
  iter     1 energy =  -74.9607024827 delta = 7.73012e-01
                   565 integrals
  iter     2 energy =  -74.9607024827 delta = 1.42037e-09

  HOMO is     1  B2 =  -0.386942
  LUMO is     4  A1 =   0.592900

  total scf energy =  -74.9607024827

  Memory used for integral intermediates: 31876 Bytes
  Memory used for integral storage:       15972802 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.

  Largest first order coefficients (unique):
     1  -0.05481866  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     2  -0.03186323  3  A1  3  A1 ->  4  A1  4  A1 (+-+-)
     3  -0.03140095  3  A1  1  B1 ->  4  A1  2  B1 (+-+-)
     4  -0.03056878  1  B1  1  B1 ->  4  A1  4  A1 (+-+-)
     5  -0.02802046  3  A1  3  A1 ->  2  B1  2  B1 (+-+-)
     6  -0.02720709  2  A1  2  A1 ->  4  A1  4  A1 (+-+-)
     7   0.02397865  1  B1  2  A1 ->  2  B1  4  A1 (+-+-)
     8   0.02153057  3  A1  2  A1 ->  4  A1  4  A1 (+-+-)
     9  -0.01973867  1  B2  1  B2 ->  4  A1  4  A1 (+-+-)
    10  -0.01868584  3  A1  1  B1 ->  2  B1  4  A1 (+-+-)

  RHF energy [au]:                    -74.960702482710
  MP2 correlation energy [au]:         -0.035043444838
  MP2 energy [au]:                    -74.995745927548

  Value of the MolecularEnergy:  -74.9957459275

  MBPT2:
    Function Parameters:
      value_accuracy    = 3.528192e-08 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 3.528192e-10 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3693729440]
             2     H [    0.7839758990     0.0000000000    -0.1846864720]
             3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 7
        nshell = 4
        nprim  = 12
        name = "STO-3G"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "h2o_mp200sto3gc2v.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                            CPU Wall
mpqc:                      0.21 0.23
  calc:                    0.03 0.04
    mp2-mem:               0.03 0.04
      mp2 passes:          0.01 0.01
        3. q.t.:           0.00 0.00
        4. q.t.:           0.00 0.00
        compute ecorr:     0.00 0.00
        divide (ia|jb)'s:  0.00 0.00
        erep+1.qt+2.qt:    0.01 0.01
      vector:              0.02 0.02
        density:           0.00 0.00
        evals:             0.00 0.00
        extrap:            0.00 0.00
        fock:              0.00 0.01
          accum:           0.00 0.00
          ao_gmat:         0.00 0.00
            start thread:  0.00 0.00
            stop thread:   0.00 0.00
          init pmax:       0.00 0.00
          local data:      0.00 0.00
          setup:           0.00 0.00
          sum:             0.00 0.00
          symm:            0.00 0.00
  input:                   0.18 0.18
    vector:                0.04 0.04
      density:             0.00 0.00
      evals:               0.01 0.00
      extrap:              0.01 0.01
      fock:                0.01 0.02
        accum:             0.00 0.00
        ao_gmat:           0.00 0.01
          start thread:    0.00 0.00
          stop thread:     0.00 0.00
        init pmax:         0.00 0.00
        local data:        0.00 0.00
        setup:             0.01 0.01
        sum:               0.00 0.00
        symm:              0.00 0.01

  End Time: Sat Apr  6 13:34:14 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_mp200sto3gc2v.qci0000644001335200001440000000062210250460743022376 0ustar  cljanssuserstest_symmetry:
c2v c2 c1
test_basis:
STO-3G 6-311G**
method:
mp2
followed:

fzv:
0
fixed:

test_method:
scf mp2
frequencies:
no
label:
water test series
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:
0
molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_calc:
energy opt
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_mp200sto3gc2vopt.in0000644001335200001440000000316510250460743022760 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water test series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = yes
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_mp200sto3gc2vopt.out0000644001335200001440000010034110250460743023153 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Mon Apr  8 08:26:22 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2o_mp200sto3gc2vopt
    restart_file  = h2o_mp200sto3gc2vopt.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1571164588

                   565 integrals
  iter     1 energy =  -74.9607024827 delta = 7.73012e-01
                   565 integrals
  iter     2 energy =  -74.9607024827 delta = 1.42037e-09

  HOMO is     1  B2 =  -0.386942
  LUMO is     4  A1 =   0.592900

  total scf energy =  -74.9607024827

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.05481866  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     2  -0.03186323  3  A1  3  A1 ->  4  A1  4  A1 (+-+-)
     3  -0.03140095  3  A1  1  B1 ->  4  A1  2  B1 (+-+-)
     4  -0.03056878  1  B1  1  B1 ->  4  A1  4  A1 (+-+-)
     5  -0.02802046  3  A1  3  A1 ->  2  B1  2  B1 (+-+-)
     6  -0.02720709  2  A1  2  A1 ->  4  A1  4  A1 (+-+-)
     7   0.02397865  1  B1  2  A1 ->  2  B1  4  A1 (+-+-)
     8   0.02153057  3  A1  2  A1 ->  4  A1  4  A1 (+-+-)
     9  -0.01973867  1  B2  1  B2 ->  4  A1  4  A1 (+-+-)
    10  -0.01868584  3  A1  1  B1 ->  2  B1  4  A1 (+-+-)

  RHF energy [au]:                    -74.960702482710
  MP2 correlation energy [au]:         -0.035043444838
  MP2 energy [au]:                    -74.995745927548

  D1(MP2)                =   0.00619445
  S2 matrix 1-norm       =   0.00705024
  S2 matrix inf-norm     =   0.00612560
  S2 diagnostic          =   0.00213415

  Largest S2 values (unique determinants):
     1  -0.00612560  3  A1 ->  4  A1
     2  -0.00267857  1  B1 ->  2  B1
     3   0.00092097  2  A1 ->  4  A1
     4  -0.00000367  1  A1 ->  4  A1
     5   0.00000000  3  A1 ->  2  B1
     6  -0.00000000  1  B1 ->  4  A1
     7   0.00000000  2  A1 ->  2  B1
     8  -0.00000000  1  A1 ->  2  B1
     9   0.00000000  1  B2 ->  4  A1
    10   0.00000000  1  B2 ->  2  B1

  D2(MP1) =   0.07895280

  CPHF: iter =  1 rms(P) = 0.0027245993 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0001461834 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000006031 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000  -0.0000000000  -0.1043510726
       2   H  -0.0273216636  -0.0000000000   0.0521755363
       3   H   0.0273216636   0.0000000000   0.0521755363

  Max Gradient     :   0.1043510726   0.0001000000  no
  Max Displacement :   0.1488884724   0.0001000000  no
  Gradient*Displace:   0.0238906107   0.0001000000  no

  taking step of size 0.273518

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000     0.0000000000     0.4481613363]
       2     H [    0.7896469989     0.0000000000    -0.2240806681]
       3     H [   -0.7896469989    -0.0000000000    -0.2240806681]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.85038
  Minimum orthogonalization residual = 0.3942

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.4994987002

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.85038
  Minimum orthogonalization residual = 0.3942
                   565 integrals
  iter     1 energy =  -74.9508187755 delta = 7.65136e-01
                   565 integrals
  iter     2 energy =  -74.9599802803 delta = 4.29469e-02
                   565 integrals
  iter     3 energy =  -74.9611553557 delta = 1.61259e-02
                   565 integrals
  iter     4 energy =  -74.9613245098 delta = 7.93119e-03
                   565 integrals
  iter     5 energy =  -74.9613299431 delta = 1.24077e-03
                   565 integrals
  iter     6 energy =  -74.9613301112 delta = 2.44179e-04
                   565 integrals
  iter     7 energy =  -74.9613301112 delta = 1.49221e-06

  HOMO is     1  B2 =  -0.391482
  LUMO is     4  A1 =   0.539403

  total scf energy =  -74.9613301112

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06536758  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     2  -0.04381986  3  A1  3  A1 ->  4  A1  4  A1 (+-+-)
     3  -0.04247479  3  A1  1  B1 ->  4  A1  2  B1 (+-+-)
     4  -0.03283815  3  A1  3  A1 ->  2  B1  2  B1 (+-+-)
     5  -0.03148362  1  B1  1  B1 ->  4  A1  4  A1 (+-+-)
     6  -0.02786036  2  A1  2  A1 ->  4  A1  4  A1 (+-+-)
     7   0.02406719  1  B1  2  A1 ->  2  B1  4  A1 (+-+-)
     8  -0.02235936  3  A1  1  B1 ->  2  B1  4  A1 (+-+-)
     9   0.02150448  3  A1  2  A1 ->  4  A1  4  A1 (+-+-)
    10   0.02011542  3  A1  1  B1 ->  2  B1  4  A1 (++++)

  RHF energy [au]:                    -74.961330111231
  MP2 correlation energy [au]:         -0.043544241430
  MP2 energy [au]:                    -75.004874352662

  D1(MP2)                =   0.00745342
  S2 matrix 1-norm       =   0.00784567
  S2 matrix inf-norm     =   0.00744272
  S2 diagnostic          =   0.00258124

  Largest S2 values (unique determinants):
     1  -0.00744272  3  A1 ->  4  A1
     2  -0.00332784  1  B1 ->  2  B1
     3  -0.00039919  2  A1 ->  4  A1
     4  -0.00000376  1  A1 ->  4  A1
     5   0.00000000  3  A1 ->  2  B1
     6  -0.00000000  2  A1 ->  2  B1
     7  -0.00000000  1  B1 ->  4  A1
     8  -0.00000000  1  A1 ->  2  B1
     9   0.00000000  1  B2 ->  4  A1
    10   0.00000000  1  B2 ->  2  B1

  D2(MP1) =   0.09410996

  CPHF: iter =  1 rms(P) = 0.0037342977 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0004164707 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000000711 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000   0.0000000000   0.0198561224
       2   H   0.0216675571  -0.0000000000  -0.0099280612
       3   H  -0.0216675571  -0.0000000000  -0.0099280612

  Max Gradient     :   0.0216675571   0.0001000000  no
  Max Displacement :   0.0663291256   0.0001000000  no
  Gradient*Displace:   0.0026380642   0.0001000000  no

  taking step of size 0.080566

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000    -0.0000000000     0.4523599771]
       2     H [    0.7545471347     0.0000000000    -0.2261799886]
       3     H [   -0.7545471347    -0.0000000000    -0.2261799886]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.88917
  Minimum orthogonalization residual = 0.380095

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.6942610115

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.88917
  Minimum orthogonalization residual = 0.380095
                   565 integrals
  iter     1 energy =  -74.9637391968 delta = 7.81590e-01
                   565 integrals
  iter     2 energy =  -74.9640405302 delta = 6.52790e-03
                   565 integrals
  iter     3 energy =  -74.9640586294 delta = 1.40686e-03
                   565 integrals
  iter     4 energy =  -74.9640601200 delta = 5.30546e-04
                   565 integrals
  iter     5 energy =  -74.9640602221 delta = 1.63375e-04
                   565 integrals
  iter     6 energy =  -74.9640602311 delta = 6.47068e-05
                   565 integrals
  iter     7 energy =  -74.9640602311 delta = 1.82214e-08

  HOMO is     1  B2 =  -0.393978
  LUMO is     4  A1 =   0.563648

  total scf energy =  -74.9640602311

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06422900  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     2  -0.04146946  3  A1  3  A1 ->  4  A1  4  A1 (+-+-)
     3  -0.04079456  3  A1  1  B1 ->  4  A1  2  B1 (+-+-)
     4  -0.03244808  3  A1  3  A1 ->  2  B1  2  B1 (+-+-)
     5  -0.02939765  1  B1  1  B1 ->  4  A1  4  A1 (+-+-)
     6  -0.02775642  2  A1  2  A1 ->  4  A1  4  A1 (+-+-)
     7   0.02386669  1  B1  2  A1 ->  2  B1  4  A1 (+-+-)
     8  -0.02087254  3  A1  1  B1 ->  2  B1  4  A1 (+-+-)
     9   0.02067151  3  A1  2  A1 ->  4  A1  4  A1 (+-+-)
    10   0.01992201  3  A1  1  B1 ->  2  B1  4  A1 (++++)

  RHF energy [au]:                    -74.964060231057
  MP2 correlation energy [au]:         -0.042013329983
  MP2 energy [au]:                    -75.006073561040

  D1(MP2)                =   0.00682638
  S2 matrix 1-norm       =   0.00721903
  S2 matrix inf-norm     =   0.00681468
  S2 diagnostic          =   0.00241892

  Largest S2 values (unique determinants):
     1  -0.00681468  3  A1 ->  4  A1
     2  -0.00345145  1  B1 ->  2  B1
     3  -0.00039943  2  A1 ->  4  A1
     4  -0.00000492  1  A1 ->  4  A1
     5  -0.00000000  3  A1 ->  2  B1
     6  -0.00000000  1  B1 ->  4  A1
     7  -0.00000000  2  A1 ->  2  B1
     8   0.00000000  1  A1 ->  2  B1
     9   0.00000000  1  B2 ->  4  A1
    10   0.00000000  1  B2 ->  2  B1

  D2(MP1) =   0.09184844

  CPHF: iter =  1 rms(P) = 0.0033350279 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003843243 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000000415 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000   0.0051437290
       2   H  -0.0017318901  -0.0000000000  -0.0025718645
       3   H   0.0017318901   0.0000000000  -0.0025718645

  Max Gradient     :   0.0051437290   0.0001000000  no
  Max Displacement :   0.0120367590   0.0001000000  no
  Gradient*Displace:   0.0001341252   0.0001000000  no

  taking step of size 0.022750

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000     0.0000000000     0.4460204515]
       2     H [    0.7609167137     0.0000000000    -0.2230102257]
       3     H [   -0.7609167137    -0.0000000000    -0.2230102257]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.88624
  Minimum orthogonalization residual = 0.378909

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.7041635390

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.88624
  Minimum orthogonalization residual = 0.378909
                   565 integrals
  iter     1 energy =  -74.9644790370 delta = 7.80018e-01
                   565 integrals
  iter     2 energy =  -74.9645130048 delta = 2.60208e-03
                   565 integrals
  iter     3 energy =  -74.9645209994 delta = 1.70492e-03
                   565 integrals
  iter     4 energy =  -74.9645211824 delta = 2.62450e-04
                   565 integrals
  iter     5 energy =  -74.9645211847 delta = 2.39471e-05
                   564 integrals
  iter     6 energy =  -74.9645211849 delta = 2.55684e-06
                   565 integrals
  iter     7 energy =  -74.9645211847 delta = 2.76153e-09

  HOMO is     1  B2 =  -0.393301
  LUMO is     4  A1 =   0.563442

  total scf energy =  -74.9645211847

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06361788  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     2  -0.04097219  3  A1  3  A1 ->  4  A1  4  A1 (+-+-)
     3  -0.04027476  3  A1  1  B1 ->  4  A1  2  B1 (+-+-)
     4  -0.03218469  3  A1  3  A1 ->  2  B1  2  B1 (+-+-)
     5  -0.02971002  1  B1  1  B1 ->  4  A1  4  A1 (+-+-)
     6  -0.02772181  2  A1  2  A1 ->  4  A1  4  A1 (+-+-)
     7   0.02390237  1  B1  2  A1 ->  2  B1  4  A1 (+-+-)
     8  -0.02089459  3  A1  1  B1 ->  2  B1  4  A1 (+-+-)
     9   0.02085036  3  A1  2  A1 ->  4  A1  4  A1 (+-+-)
    10   0.01938017  3  A1  1  B1 ->  2  B1  4  A1 (++++)

  RHF energy [au]:                    -74.964521184694
  MP2 correlation energy [au]:         -0.041614799018
  MP2 energy [au]:                    -75.006135983712

  D1(MP2)                =   0.00684648
  S2 matrix 1-norm       =   0.00713651
  S2 matrix inf-norm     =   0.00684027
  S2 diagnostic          =   0.00240986

  Largest S2 values (unique determinants):
     1  -0.00684027  3  A1 ->  4  A1
     2  -0.00334662  1  B1 ->  2  B1
     3  -0.00029155  2  A1 ->  4  A1
     4  -0.00000469  1  A1 ->  4  A1
     5  -0.00000000  2  A1 ->  2  B1
     6   0.00000000  1  B1 ->  4  A1
     7  -0.00000000  3  A1 ->  2  B1
     8   0.00000000  1  A1 ->  2  B1
     9   0.00000000  1  B2 ->  4  A1
    10   0.00000000  1  B2 ->  2  B1

  D2(MP1) =   0.09111578

  CPHF: iter =  1 rms(P) = 0.0033314085 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003659506 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000000267 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000  -0.0005227566
       2   H  -0.0000161327  -0.0000000000   0.0002613783
       3   H   0.0000161327   0.0000000000   0.0002613783

  Max Gradient     :   0.0005227566   0.0001000000  no
  Max Displacement :   0.0008612777   0.0001000000  no
  Gradient*Displace:   0.0000006595   0.0001000000  yes

  taking step of size 0.001516

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000    -0.0000000000     0.4464762200]
       2     H [    0.7606568324     0.0000000000    -0.2232381100]
       3     H [   -0.7606568324    -0.0000000000    -0.2232381100]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.88621
  Minimum orthogonalization residual = 0.379085

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.7021675370

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.88621
  Minimum orthogonalization residual = 0.379085
                   565 integrals
  iter     1 energy =  -74.9644822329 delta = 7.79167e-01
                   565 integrals
  iter     2 energy =  -74.9644824367 delta = 2.08205e-04
                   565 integrals
  iter     3 energy =  -74.9644824747 delta = 1.01751e-04
                   565 integrals
  iter     4 energy =  -74.9644824781 delta = 3.67676e-05
                   565 integrals
  iter     5 energy =  -74.9644824782 delta = 4.10000e-06
                   564 integrals
  iter     6 energy =  -74.9644824778 delta = 5.04557e-07

  HOMO is     1  B2 =  -0.393337
  LUMO is     4  A1 =   0.563311

  total scf energy =  -74.9644824778

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06367087  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     2  -0.04102349  3  A1  3  A1 ->  4  A1  4  A1 (+-+-)
     3  -0.04032414  3  A1  1  B1 ->  4  A1  2  B1 (+-+-)
     4  -0.03220711  3  A1  3  A1 ->  2  B1  2  B1 (+-+-)
     5  -0.02969912  1  B1  1  B1 ->  4  A1  4  A1 (+-+-)
     6  -0.02772497  2  A1  2  A1 ->  4  A1  4  A1 (+-+-)
     7   0.02390095  1  B1  2  A1 ->  2  B1  4  A1 (+-+-)
     8  -0.02090227  3  A1  1  B1 ->  2  B1  4  A1 (+-+-)
     9   0.02084208  3  A1  2  A1 ->  4  A1  4  A1 (+-+-)
    10   0.01942186  3  A1  1  B1 ->  2  B1  4  A1 (++++)

  RHF energy [au]:                    -74.964482477843
  MP2 correlation energy [au]:         -0.041653832431
  MP2 energy [au]:                    -75.006136310275

  D1(MP2)                =   0.00684862
  S2 matrix 1-norm       =   0.00714639
  S2 matrix inf-norm     =   0.00684206
  S2 diagnostic          =   0.00241141

  Largest S2 values (unique determinants):
     1  -0.00684206  3  A1 ->  4  A1
     2  -0.00335344  1  B1 ->  2  B1
     3  -0.00029963  2  A1 ->  4  A1
     4  -0.00000470  1  A1 ->  4  A1
     5  -0.00000000  1  B1 ->  4  A1
     6   0.00000000  3  A1 ->  2  B1
     7   0.00000000  2  A1 ->  2  B1
     8   0.00000000  1  A1 ->  2  B1
     9   0.00000000  1  B2 ->  4  A1
    10   0.00000000  1  B2 ->  2  B1

  D2(MP1) =   0.09118486

  CPHF: iter =  1 rms(P) = 0.0033340799 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003675127 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000000215 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000   0.0000000000   0.0000140351
       2   H   0.0000126351  -0.0000000000  -0.0000070176
       3   H  -0.0000126351   0.0000000000  -0.0000070176

  Max Gradient     :   0.0000140351   0.0001000000  yes
  Max Displacement :   0.0000301391   0.0001000000  yes
  Gradient*Displace:   0.0000000009   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -75.0061363103

  MBPT2:
    Function Parameters:
      value_accuracy    = 2.890744e-09 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (4.289606e-07) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000    -0.0000000000     0.4464762200]
           2     H [    0.7606568324     0.0000000000    -0.2232381100]
           3     H [   -0.7606568324    -0.0000000000    -0.2232381100]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     1.01347    1    2         O-H
        STRE       s2     1.01347    1    3         O-H
      Bends:
        BEND       b1    97.27590    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 2.890744e-11 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000    -0.0000000000     0.4464762200]
             2     H [    0.7606568324     0.0000000000    -0.2232381100]
             3     H [   -0.7606568324    -0.0000000000    -0.2232381100]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 7
        nshell = 4
        nprim  = 12
        name = "STO-3G"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "h2o_mp200sto3gc2vopt.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                        CPU Wall
mpqc:                                  0.81 0.86
  calc:                                0.62 0.67
    mp2-mem:                           0.60 0.64
      Laj:                             0.03 0.04
        make_gmat for Laj:             0.02 0.03
          gmat:                        0.02 0.03
      Pab and Wab:                     0.00 0.00
      Pkj and Wkj:                     0.01 0.02
        make_gmat for Wkj:             0.00 0.01
          gmat:                        0.00 0.01
      cphf:                            0.07 0.06
        gmat:                          0.06 0.05
      hcore contrib.:                  0.01 0.02
      mp2 passes:                      0.06 0.08
        1. q.b.t.:                     0.00 0.00
        2. q.b.t.:                     0.00 0.00
        3. q.t.:                       0.00 0.00
        3.qbt+4.qbt+non-sep contrib.:  0.02 0.04
        4. q.t.:                       0.00 0.00
        Pab and Wab:                   0.00 0.00
        Pkj and Wkj:                   0.00 0.00
        Waj and Laj:                   0.00 0.00
        compute ecorr:                 0.00 0.00
        divide (ia|jb)'s:              0.00 0.00
        erep+1.qt+2.qt:                0.04 0.04
      overlap contrib.:                0.01 0.01
      sep 2PDM contrib.:               0.04 0.03
      vector:                          0.20 0.21
        density:                       0.00 0.01
        evals:                         0.02 0.01
        extrap:                        0.03 0.03
        fock:                          0.08 0.10
          accum:                       0.00 0.00
          ao_gmat:                     0.02 0.03
            start thread:              0.01 0.01
            stop thread:               0.00 0.01
          init pmax:                   0.00 0.00
          local data:                  0.00 0.00
          setup:                       0.03 0.03
          sum:                         0.00 0.00
          symm:                        0.01 0.04
  input:                               0.18 0.18
    vector:                            0.04 0.04
      density:                         0.01 0.00
      evals:                           0.00 0.00
      extrap:                          0.00 0.01
      fock:                            0.03 0.02
        accum:                         0.00 0.00
        ao_gmat:                       0.01 0.01
          start thread:                0.01 0.00
          stop thread:                 0.00 0.00
        init pmax:                     0.00 0.00
        local data:                    0.00 0.00
        setup:                         0.01 0.01
        sum:                           0.00 0.00
        symm:                          0.00 0.01

  End Time: Mon Apr  8 08:26:23 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_mp200sto3gc2vopt.qci0000644001335200001440000000062310250460743023122 0ustar  cljanssuserstest_symmetry:
c2v c2 c1
test_basis:
STO-3G 6-311G**
method:
mp2
followed:

fzv:
0
fixed:

test_method:
scf mp2
frequencies:
no
label:
water test series
socc:
auto
state:
1
optimize:
yes
docc:
auto
fzc:
0
molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_calc:
energy opt
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_scf6311gssc1.in0000644001335200001440000000273710250460743022037 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water test series
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_scf6311gssc1.out0000644001335200001440000001636210250460743022237 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:34:15 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2o_scf6311gssc1
    restart_file  = h2o_scf6311gssc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             7
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            30
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  nuclear repulsion energy =    9.1571164588

                127194 integrals
  iter     1 energy =  -75.7283928106 delta = 9.87360e-02
                127292 integrals
  iter     2 energy =  -76.0314750633 delta = 3.60005e-02
                127291 integrals
  iter     3 energy =  -76.0437203673 delta = 6.49018e-03
                127292 integrals
  iter     4 energy =  -76.0452918417 delta = 2.49056e-03
                127291 integrals
  iter     5 energy =  -76.0456219144 delta = 9.38963e-04
                127291 integrals
  iter     6 energy =  -76.0456765911 delta = 5.91379e-04
                127292 integrals
  iter     7 energy =  -76.0456769437 delta = 3.76481e-05
                127292 integrals
  iter     8 energy =  -76.0456769851 delta = 1.26111e-05
                127291 integrals
  iter     9 energy =  -76.0456769889 delta = 3.98043e-06

  HOMO is     5   A =  -0.497602
  LUMO is     6   A =   0.150997

  total scf energy =  -76.0456769889

  Value of the MolecularEnergy:  -76.0456769889

  Function Parameters:
    value_accuracy    = 9.594482e-07 (1.000000e-06) (computed)
    gradient_accuracy = 0.000000e+00 (1.000000e-06)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c1
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3693729440]
         2     H [    0.7839758990     0.0000000000    -0.1846864720]
         3     H [   -0.7839758990     0.0000000000    -0.1846864720]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.96000    1    2         O-H
      STRE       s2     0.96000    1    3         O-H
    Bends:
      BEND       b1   109.50000    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 30
    nshell = 13
    nprim  = 24
    name = "6-311G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    O   -0.905149  3.736351  5.161301  0.007496
      2    H    0.452574  0.544600  0.002825
      3    H    0.452574  0.544600  0.002825

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 5
    docc = [ 5 ]

  The following keywords in "h2o_scf6311gssc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                            CPU Wall
mpqc:                      0.43 0.45
  NAO:                     0.01 0.01
  calc:                    0.28 0.30
    vector:                0.28 0.30
      density:             0.02 0.00
      evals:               0.02 0.02
      extrap:              0.01 0.01
      fock:                0.16 0.20
        accum:             0.00 0.00
        ao_gmat:           0.16 0.19
          start thread:    0.16 0.17
          stop thread:     0.00 0.02
        init pmax:         0.00 0.00
        local data:        0.00 0.00
        setup:             0.00 0.00
        sum:               0.00 0.00
        symm:              0.00 0.00
      vector:              0.03 0.02
        density:           0.00 0.00
        evals:             0.00 0.00
        extrap:            0.01 0.00
        fock:              0.01 0.01
          accum:           0.00 0.00
          ao_gmat:         0.01 0.01
            start thread:  0.01 0.00
            stop thread:   0.00 0.00
          init pmax:       0.00 0.00
          local data:      0.00 0.00
          setup:           0.00 0.00
          sum:             0.00 0.00
          symm:            0.00 0.00
  input:                   0.14 0.14

  End Time: Sat Apr  6 13:34:15 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_scf6311gssc1.qci0000644001335200001440000000062110250460743022173 0ustar  cljanssuserstest_symmetry:
c2v c2 c1
test_basis:
STO-3G 6-311G**
method:
scf
followed:

fzv:

fixed:

test_method:
scf mp2
frequencies:
no
label:
water test series
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_calc:
energy opt
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_scf6311gssc1opt.in0000644001335200001440000000274010250460743022554 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water test series
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = yes
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_scf6311gssc1opt.out0000644001335200001440000004057310250460743022763 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:34:15 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2o_scf6311gssc1opt
    restart_file  = h2o_scf6311gssc1opt.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             7
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            30
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  nuclear repulsion energy =    9.1571164588

                127194 integrals
  iter     1 energy =  -75.7283928106 delta = 9.87360e-02
                127292 integrals
  iter     2 energy =  -76.0314750633 delta = 3.60005e-02
                127291 integrals
  iter     3 energy =  -76.0437203673 delta = 6.49018e-03
                127292 integrals
  iter     4 energy =  -76.0452918417 delta = 2.49056e-03
                127291 integrals
  iter     5 energy =  -76.0456219144 delta = 9.38963e-04
                127291 integrals
  iter     6 energy =  -76.0456765911 delta = 5.91379e-04
                127292 integrals
  iter     7 energy =  -76.0456769437 delta = 3.76481e-05
                127292 integrals
  iter     8 energy =  -76.0456769851 delta = 1.26111e-05
                127291 integrals
  iter     9 energy =  -76.0456769889 delta = 3.98043e-06

  HOMO is     5   A =  -0.497602
  LUMO is     6   A =   0.150997

  total scf energy =  -76.0456769889

  SCF::compute: gradient accuracy = 1.0000000e-04

  Total Gradient:
       1   O   0.0000000000  -0.0000000000   0.0142368409
       2   H   0.0231234203  -0.0000000000  -0.0071184205
       3   H  -0.0231234203   0.0000000000  -0.0071184205

  Max Gradient     :   0.0231234203   0.0001000000  no
  Max Displacement :   0.0781181318   0.0001000000  no
  Gradient*Displace:   0.0036278335   0.0001000000  no

  taking step of size 0.103474

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000    -0.0000000000     0.3689983565]
       2     H [    0.7426375609     0.0000000000    -0.1844991782]
       3     H [   -0.7426375609     0.0000000000    -0.1844991782]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 3.1427837e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.4976334040

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.58466
  Minimum orthogonalization residual = 0.0161741
                127292 integrals
  iter     1 energy =  -76.0340970349 delta = 9.24310e-02
                127292 integrals
  iter     2 energy =  -76.0462906655 delta = 9.58553e-03
                127292 integrals
  iter     3 energy =  -76.0464927540 delta = 1.27619e-03
                127292 integrals
  iter     4 energy =  -76.0465035231 delta = 2.28297e-04
                127292 integrals
  iter     5 energy =  -76.0465047026 delta = 6.53829e-05
                127291 integrals
  iter     6 energy =  -76.0465049872 delta = 3.81337e-05
                127292 integrals
  iter     7 energy =  -76.0465049983 delta = 8.32543e-06
                127292 integrals
  iter     8 energy =  -76.0465049987 delta = 1.55190e-06

  HOMO is     5   A =  -0.501472
  LUMO is     6   A =   0.154726

  total scf energy =  -76.0465049987

  SCF::compute: gradient accuracy = 3.1427837e-05

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0229746839
       2   H  -0.0136695026  -0.0000000000   0.0114873420
       3   H   0.0136695026  -0.0000000000   0.0114873420

  Max Gradient     :   0.0229746839   0.0001000000  no
  Max Displacement :   0.0186576097   0.0001000000  no
  Gradient*Displace:   0.0010005895   0.0001000000  no

  taking step of size 0.039784

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000    -0.0000000000     0.3765303055]
       2     H [    0.7525107435     0.0000000000    -0.1882651527]
       3     H [   -0.7525107435     0.0000000000    -0.1882651527]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 2.0427764e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.3503989476

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54934
  Minimum orthogonalization residual = 0.0170561
                127291 integrals
  iter     1 energy =  -76.0449228033 delta = 8.66066e-02
                127292 integrals
  iter     2 energy =  -76.0469516607 delta = 4.87048e-03
                127291 integrals
  iter     3 energy =  -76.0469930779 delta = 7.84335e-04
                127292 integrals
  iter     4 energy =  -76.0469963091 delta = 1.44699e-04
                127291 integrals
  iter     5 energy =  -76.0469968335 delta = 4.52050e-05
                127291 integrals
  iter     6 energy =  -76.0469969623 delta = 2.87539e-05
                127292 integrals
  iter     7 energy =  -76.0469969658 delta = 4.28621e-06
                127291 integrals
  iter     8 energy =  -76.0469969659 delta = 9.38308e-07

  HOMO is     5   A =  -0.500390
  LUMO is     6   A =   0.152799

  total scf energy =  -76.0469969659

  SCF::compute: gradient accuracy = 2.0427764e-05

  Total Gradient:
       1   O   0.0000000000   0.0000000000  -0.0017172802
       2   H   0.0009892888  -0.0000000000   0.0008586401
       3   H  -0.0009892888  -0.0000000000   0.0008586401

  Max Gradient     :   0.0017172802   0.0001000000  no
  Max Displacement :   0.0050049478   0.0001000000  no
  Gradient*Displace:   0.0000216373   0.0001000000  yes

  taking step of size 0.009528

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.3789409680]
       2     H [    0.7498622390     0.0000000000    -0.1894704840]
       3     H [   -0.7498622390     0.0000000000    -0.1894704840]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 1.9905888e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.3510379540

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.5547
  Minimum orthogonalization residual = 0.016993
                127291 integrals
  iter     1 energy =  -76.0469396965 delta = 8.82719e-02
                127292 integrals
  iter     2 energy =  -76.0470093987 delta = 8.45311e-04
                127292 integrals
  iter     3 energy =  -76.0470108035 delta = 1.41582e-04
                127292 integrals
  iter     4 energy =  -76.0470108352 delta = 1.84081e-05
                127292 integrals
  iter     5 energy =  -76.0470108387 delta = 4.98810e-06
                127292 integrals
  iter     6 energy =  -76.0470108391 delta = 1.31745e-06
                127292 integrals
  iter     7 energy =  -76.0470108392 delta = 7.10003e-07
                127292 integrals
  iter     8 energy =  -76.0470108392 delta = 1.07469e-07

  HOMO is     5   A =  -0.500589
  LUMO is     6   A =   0.152655

  total scf energy =  -76.0470108392

  SCF::compute: gradient accuracy = 1.9905888e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0004822524
       2   H   0.0002793727   0.0000000000   0.0002411262
       3   H  -0.0002793727  -0.0000000000   0.0002411262

  Max Gradient     :   0.0004822524   0.0001000000  no
  Max Displacement :   0.0019723698   0.0001000000  no
  Gradient*Displace:   0.0000023930   0.0001000000  yes

  taking step of size 0.003740

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.3798853532]
       2     H [    0.7488185057     0.0000000000    -0.1899426766]
       3     H [   -0.7488185057     0.0000000000    -0.1899426766]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 5.6037762e-09

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.3512849433

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.55682
  Minimum orthogonalization residual = 0.0169694
                127292 integrals
  iter     1 energy =  -76.0470010674 delta = 8.84270e-02
                127292 integrals
  iter     2 energy =  -76.0470118055 delta = 3.33361e-04
                127292 integrals
  iter     3 energy =  -76.0470120224 delta = 5.56762e-05
                127292 integrals
  iter     4 energy =  -76.0470120273 delta = 7.26934e-06
                127292 integrals
  iter     5 energy =  -76.0470120278 delta = 1.87766e-06
                127292 integrals
  iter     6 energy =  -76.0470120279 delta = 5.83048e-07
                127292 integrals
  iter     7 energy =  -76.0470120279 delta = 2.82971e-07
                127292 integrals
  iter     8 energy =  -76.0470120279 delta = 4.29107e-08
                127292 integrals
  iter     9 energy =  -76.0470120279 delta = 6.94015e-09

  HOMO is     5   A =  -0.500667
  LUMO is     6   A =   0.152598

  total scf energy =  -76.0470120279

  SCF::compute: gradient accuracy = 5.6037762e-07

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0000028297
       2   H  -0.0000022738  -0.0000000000  -0.0000014149
       3   H   0.0000022738  -0.0000000000  -0.0000014149

  Max Gradient     :   0.0000028297   0.0001000000  yes
  Max Displacement :   0.0000139939   0.0001000000  yes
  Gradient*Displace:   0.0000000001   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -76.0470120279

  Function Parameters:
    value_accuracy    = 6.217827e-10 (5.603776e-09) (computed)
    gradient_accuracy = 6.217827e-08 (5.603776e-07) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c1
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [   -0.0000000000    -0.0000000000     0.3798853532]
         2     H [    0.7488185057     0.0000000000    -0.1899426766]
         3     H [   -0.7488185057     0.0000000000    -0.1899426766]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.94097    1    2         O-H
      STRE       s2     0.94097    1    3         O-H
    Bends:
      BEND       b1   105.45995    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 30
    nshell = 13
    nprim  = 24
    name = "6-311G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    O   -0.891932  3.729839  5.153844  0.008249
      2    H    0.445966  0.551118  0.002917
      3    H    0.445966  0.551118  0.002917

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 5
    docc = [ 5 ]

  The following keywords in "h2o_scf6311gssc1opt.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         2.76 3.07
  NAO:                        0.01 0.01
  calc:                       2.60 2.92
    compute gradient:         1.39 1.59
      nuc rep:                0.00 0.00
      one electron gradient:  0.11 0.10
      overlap gradient:       0.04 0.03
      two electron gradient:  1.24 1.46
        contribution:         0.74 0.94
          start thread:       0.74 0.74
          stop thread:        0.00 0.19
        setup:                0.50 0.52
    vector:                   1.20 1.30
      density:                0.02 0.02
      evals:                  0.07 0.07
      extrap:                 0.06 0.07
      fock:                   0.84 0.94
        accum:                0.00 0.00
        ao_gmat:              0.80 0.91
          start thread:       0.80 0.80
          stop thread:        0.00 0.10
        init pmax:            0.01 0.00
        local data:           0.01 0.01
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.01
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.01 0.01
          accum:              0.00 0.00
          ao_gmat:            0.01 0.01
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.14 0.14

  End Time: Sat Apr  6 13:34:18 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_scf6311gssc1opt.qci0000644001335200001440000000062210250460743022717 0ustar  cljanssuserstest_symmetry:
c2v c2 c1
test_basis:
STO-3G 6-311G**
method:
scf
followed:

fzv:

fixed:

test_method:
scf mp2
frequencies:
no
label:
water test series
socc:
auto
state:
1
optimize:
yes
docc:
auto
fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_calc:
energy opt
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_scf6311gssc2.in0000644001335200001440000000273710250460743022040 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water test series
% molecule specification
molecule: (
  symmetry = C2
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_scf6311gssc2.out0000644001335200001440000001630210250460743022232 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:34:18 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     3
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 2 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     2   B =  -0.386942
      LUMO is     4   A =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            16    14
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 2 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2o_scf6311gssc2
    restart_file  = h2o_scf6311gssc2.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1571164588

                 76100 integrals
  iter     1 energy =  -75.7283928106 delta = 9.87876e-02
                 76172 integrals
  iter     2 energy =  -76.0314750633 delta = 3.60088e-02
                 76171 integrals
  iter     3 energy =  -76.0437203774 delta = 6.51247e-03
                 76172 integrals
  iter     4 energy =  -76.0452919297 delta = 2.49144e-03
                 76171 integrals
  iter     5 energy =  -76.0456219496 delta = 9.39494e-04
                 76171 integrals
  iter     6 energy =  -76.0456765838 delta = 5.90423e-04
                 76172 integrals
  iter     7 energy =  -76.0456769438 delta = 3.85386e-05
                 76172 integrals
  iter     8 energy =  -76.0456769852 delta = 1.27747e-05
                 76171 integrals
  iter     9 energy =  -76.0456769889 delta = 4.03046e-06

  HOMO is     2   B =  -0.497602
  LUMO is     4   A =   0.150997

  total scf energy =  -76.0456769889

  Value of the MolecularEnergy:  -76.0456769889

  Function Parameters:
    value_accuracy    = 9.715385e-07 (1.000000e-06) (computed)
    gradient_accuracy = 0.000000e+00 (1.000000e-06)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3693729440]
         2     H [    0.7839758990     0.0000000000    -0.1846864720]
         3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.96000    1    2         O-H
      STRE       s2     0.96000    1    3         O-H
    Bends:
      BEND       b1   109.50000    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 30
    nshell = 13
    nprim  = 24
    name = "6-311G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    O   -0.905149  3.736351  5.161301  0.007496
      2    H    0.452574  0.544600  0.002825
      3    H    0.452574  0.544600  0.002825

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 5
    docc = [ 3 2 ]

  The following keywords in "h2o_scf6311gssc2.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                          CPU Wall
mpqc:                    0.40 0.43
  NAO:                   0.02 0.03
  calc:                  0.19 0.21
    vector:              0.19 0.21
      density:           0.01 0.00
      evals:             0.00 0.01
      extrap:            0.01 0.01
      fock:              0.14 0.17
        accum:           0.01 0.00
        ao_gmat:         0.10 0.12
          start thread:  0.10 0.10
          stop thread:   0.00 0.01
        init pmax:       0.00 0.00
        local data:      0.00 0.00
        setup:           0.02 0.02
        sum:             0.00 0.00
        symm:            0.01 0.02
  input:                 0.19 0.20
    vector:              0.03 0.03
      density:           0.00 0.00
      evals:             0.00 0.00
      extrap:            0.01 0.00
      fock:              0.01 0.02
        accum:           0.00 0.00
        ao_gmat:         0.00 0.01
          start thread:  0.00 0.00
          stop thread:   0.00 0.00
        init pmax:       0.00 0.00
        local data:      0.00 0.00
        setup:           0.00 0.00
        sum:             0.00 0.00
        symm:            0.01 0.01

  End Time: Sat Apr  6 13:34:19 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_scf6311gssc2.qci0000644001335200001440000000062110250460743022174 0ustar  cljanssuserstest_symmetry:
c2v c2 c1
test_basis:
STO-3G 6-311G**
method:
scf
followed:

fzv:

fixed:

test_method:
scf mp2
frequencies:
no
label:
water test series
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_calc:
energy opt
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_scf6311gssc2opt.in0000644001335200001440000000274010250460743022555 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water test series
% molecule specification
molecule: (
  symmetry = C2
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = yes
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_scf6311gssc2opt.out0000644001335200001440000004100010250460743022746 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:34:19 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     3
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 2 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     2   B =  -0.386942
      LUMO is     4   A =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            16    14
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 2 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2o_scf6311gssc2opt
    restart_file  = h2o_scf6311gssc2opt.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1571164588

                 76100 integrals
  iter     1 energy =  -75.7283928106 delta = 9.87876e-02
                 76172 integrals
  iter     2 energy =  -76.0314750633 delta = 3.60088e-02
                 76171 integrals
  iter     3 energy =  -76.0437203774 delta = 6.51247e-03
                 76172 integrals
  iter     4 energy =  -76.0452919297 delta = 2.49144e-03
                 76171 integrals
  iter     5 energy =  -76.0456219496 delta = 9.39494e-04
                 76171 integrals
  iter     6 energy =  -76.0456765838 delta = 5.90423e-04
                 76172 integrals
  iter     7 energy =  -76.0456769438 delta = 3.85386e-05
                 76172 integrals
  iter     8 energy =  -76.0456769852 delta = 1.27747e-05
                 76171 integrals
  iter     9 energy =  -76.0456769889 delta = 4.03046e-06

  HOMO is     2   B =  -0.497602
  LUMO is     4   A =   0.150997

  total scf energy =  -76.0456769889

  SCF::compute: gradient accuracy = 1.0000000e-04

  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0142368524
       2   H   0.0231234182  -0.0000000000  -0.0071184262
       3   H  -0.0231234182   0.0000000000  -0.0071184262

  Max Gradient     :   0.0231234182   0.0001000000  no
  Max Displacement :   0.0781181148   0.0001000000  no
  Gradient*Displace:   0.0036278328   0.0001000000  no

  taking step of size 0.103474

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000    -0.0000000000     0.3689983458]
       2     H [    0.7426375699    -0.0000000000    -0.1844991729]
       3     H [   -0.7426375699    -0.0000000000    -0.1844991729]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 3.1427830e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.4976334231

  Using symmetric orthogonalization.
  n(SO):            16    14
  Maximum orthogonalization residual = 4.58466
  Minimum orthogonalization residual = 0.0161741
                 76172 integrals
  iter     1 energy =  -76.0340970361 delta = 9.24938e-02
                 76172 integrals
  iter     2 energy =  -76.0462906653 delta = 9.69656e-03
                 76172 integrals
  iter     3 energy =  -76.0464927892 delta = 1.29624e-03
                 76172 integrals
  iter     4 energy =  -76.0465035242 delta = 2.28948e-04
                 76172 integrals
  iter     5 energy =  -76.0465047024 delta = 6.53641e-05
                 76171 integrals
  iter     6 energy =  -76.0465049868 delta = 3.80595e-05
                 76172 integrals
  iter     7 energy =  -76.0465049980 delta = 8.45573e-06
                 76172 integrals
  iter     8 energy =  -76.0465049985 delta = 1.58217e-06
                 76172 integrals
  iter     9 energy =  -76.0465049985 delta = 3.15085e-07

  HOMO is     2   B =  -0.501472
  LUMO is     4   A =   0.154726

  total scf energy =  -76.0465049985

  SCF::compute: gradient accuracy = 3.1427830e-05

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0229744264
       2   H  -0.0136694676  -0.0000000000   0.0114872132
       3   H   0.0136694676   0.0000000000   0.0114872132

  Max Gradient     :   0.0229744264   0.0001000000  no
  Max Displacement :   0.0186577882   0.0001000000  no
  Gradient*Displace:   0.0010005802   0.0001000000  no

  taking step of size 0.039784

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000    -0.0000000000     0.3765301810]
       2     H [    0.7525108470    -0.0000000000    -0.1882650905]
       3     H [   -0.7525108470    -0.0000000000    -0.1882650905]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 2.0427558e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.3503991794

  Using symmetric orthogonalization.
  n(SO):            16    14
  Maximum orthogonalization residual = 4.54934
  Minimum orthogonalization residual = 0.0170561
                 76171 integrals
  iter     1 energy =  -76.0449228101 delta = 8.66207e-02
                 76172 integrals
  iter     2 energy =  -76.0469516588 delta = 4.87547e-03
                 76171 integrals
  iter     3 energy =  -76.0469930767 delta = 7.84452e-04
                 76172 integrals
  iter     4 energy =  -76.0469963080 delta = 1.44943e-04
                 76171 integrals
  iter     5 energy =  -76.0469968325 delta = 4.52631e-05
                 76171 integrals
  iter     6 energy =  -76.0469969613 delta = 2.89019e-05
                 76172 integrals
  iter     7 energy =  -76.0469969648 delta = 4.30922e-06
                 76171 integrals
  iter     8 energy =  -76.0469969649 delta = 9.43379e-07

  HOMO is     2   B =  -0.500390
  LUMO is     4   A =   0.152799

  total scf energy =  -76.0469969649

  SCF::compute: gradient accuracy = 2.0427558e-05

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0017173768
       2   H   0.0009892959  -0.0000000000   0.0008586884
       3   H  -0.0009892959   0.0000000000   0.0008586884

  Max Gradient     :   0.0017173768   0.0001000000  no
  Max Displacement :   0.0050050345   0.0001000000  no
  Gradient*Displace:   0.0000216386   0.0001000000  yes

  taking step of size 0.009528

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000     0.0000000000     0.3789409357]
       2     H [    0.7498622966    -0.0000000000    -0.1894704678]
       3     H [   -0.7498622966    -0.0000000000    -0.1894704678]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 1.9906257e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.3510377681

  Using symmetric orthogonalization.
  n(SO):            16    14
  Maximum orthogonalization residual = 4.5547
  Minimum orthogonalization residual = 0.016993
                 76171 integrals
  iter     1 energy =  -76.0469396920 delta = 8.82927e-02
                 76172 integrals
  iter     2 energy =  -76.0470093985 delta = 8.63057e-04
                 76172 integrals
  iter     3 energy =  -76.0470108035 delta = 1.45511e-04
                 76172 integrals
  iter     4 energy =  -76.0470108351 delta = 1.89162e-05
                 76172 integrals
  iter     5 energy =  -76.0470108386 delta = 5.13471e-06
                 76172 integrals
  iter     6 energy =  -76.0470108390 delta = 1.31902e-06
                 76172 integrals
  iter     7 energy =  -76.0470108391 delta = 7.09953e-07
                 76172 integrals
  iter     8 energy =  -76.0470108391 delta = 1.09080e-07

  HOMO is     2   B =  -0.500589
  LUMO is     4   A =   0.152655

  total scf energy =  -76.0470108391

  SCF::compute: gradient accuracy = 1.9906257e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0004822494
       2   H   0.0002794017  -0.0000000000   0.0002411247
       3   H  -0.0002794017   0.0000000000   0.0002411247

  Max Gradient     :   0.0004822494   0.0001000000  no
  Max Displacement :   0.0019724762   0.0001000000  no
  Gradient*Displace:   0.0000023932   0.0001000000  yes

  taking step of size 0.003740

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000    -0.0000000000     0.3798853536]
       2     H [    0.7488185071    -0.0000000000    -0.1899426768]
       3     H [   -0.7488185071    -0.0000000000    -0.1899426768]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 5.6042176e-09

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.3512849288

  Using symmetric orthogonalization.
  n(SO):            16    14
  Maximum orthogonalization residual = 4.55682
  Minimum orthogonalization residual = 0.0169694
                 76172 integrals
  iter     1 energy =  -76.0470010665 delta = 8.84449e-02
                 76172 integrals
  iter     2 energy =  -76.0470118055 delta = 3.40478e-04
                 76172 integrals
  iter     3 energy =  -76.0470120224 delta = 5.72396e-05
                 76172 integrals
  iter     4 energy =  -76.0470120273 delta = 7.47240e-06
                 76172 integrals
  iter     5 energy =  -76.0470120278 delta = 1.93469e-06
                 76172 integrals
  iter     6 energy =  -76.0470120279 delta = 5.84928e-07
                 76172 integrals
  iter     7 energy =  -76.0470120279 delta = 2.82939e-07
                 76172 integrals
  iter     8 energy =  -76.0470120279 delta = 4.35508e-08
                 76172 integrals
  iter     9 energy =  -76.0470120279 delta = 7.11003e-09

  HOMO is     2   B =  -0.500667
  LUMO is     4   A =   0.152598

  total scf energy =  -76.0470120279

  SCF::compute: gradient accuracy = 5.6042176e-07

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0000028316
       2   H  -0.0000022723  -0.0000000000  -0.0000014158
       3   H   0.0000022723   0.0000000000  -0.0000014158

  Max Gradient     :   0.0000028316   0.0001000000  yes
  Max Displacement :   0.0000139914   0.0001000000  yes
  Gradient*Displace:   0.0000000001   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -76.0470120279

  Function Parameters:
    value_accuracy    = 6.334360e-10 (5.604218e-09) (computed)
    gradient_accuracy = 6.334360e-08 (5.604218e-07) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000    -0.0000000000     0.3798853536]
         2     H [    0.7488185071    -0.0000000000    -0.1899426768]
         3     H [   -0.7488185071    -0.0000000000    -0.1899426768]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.94097    1    2         O-H
      STRE       s2     0.94097    1    3         O-H
    Bends:
      BEND       b1   105.45995    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 30
    nshell = 13
    nprim  = 24
    name = "6-311G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    O   -0.891932  3.729839  5.153844  0.008249
      2    H    0.445966  0.551118  0.002917
      3    H    0.445966  0.551118  0.002917

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 5
    docc = [ 3 2 ]

  The following keywords in "h2o_scf6311gssc2opt.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         2.33 2.47
  NAO:                        0.03 0.03
  calc:                       2.10 2.25
    compute gradient:         1.05 1.17
      nuc rep:                0.00 0.00
      one electron gradient:  0.10 0.11
      overlap gradient:       0.05 0.04
      two electron gradient:  0.90 1.02
        contribution:         0.39 0.50
          start thread:       0.39 0.39
          stop thread:        0.00 0.11
        setup:                0.51 0.52
    vector:                   1.00 1.05
      density:                0.00 0.01
      evals:                  0.04 0.04
      extrap:                 0.04 0.05
      fock:                   0.75 0.79
        accum:                0.00 0.00
        ao_gmat:              0.53 0.56
          start thread:       0.52 0.49
          stop thread:        0.00 0.07
        init pmax:            0.00 0.00
        local data:           0.01 0.01
        setup:                0.08 0.09
        sum:                  0.00 0.00
        symm:                 0.11 0.12
  input:                      0.20 0.20
    vector:                   0.04 0.03
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sat Apr  6 13:34:21 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_scf6311gssc2opt.qci0000644001335200001440000000062210250460743022720 0ustar  cljanssuserstest_symmetry:
c2v c2 c1
test_basis:
STO-3G 6-311G**
method:
scf
followed:

fzv:

fixed:

test_method:
scf mp2
frequencies:
no
label:
water test series
socc:
auto
state:
1
optimize:
yes
docc:
auto
fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_calc:
energy opt
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_scf6311gssc2v.in0000644001335200001440000000274010250460743022220 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water test series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_scf6311gssc2v.out0000644001335200001440000001635210250460743022425 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:34:21 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 0 1 1 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2o_scf6311gssc2v
    restart_file  = h2o_scf6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1571164588

                 76100 integrals
  iter     1 energy =  -75.7283928106 delta = 9.87876e-02
                 76172 integrals
  iter     2 energy =  -76.0314750633 delta = 3.60088e-02
                 76171 integrals
  iter     3 energy =  -76.0437203774 delta = 6.51247e-03
                 76172 integrals
  iter     4 energy =  -76.0452919297 delta = 2.49144e-03
                 76171 integrals
  iter     5 energy =  -76.0456219495 delta = 9.39494e-04
                 76171 integrals
  iter     6 energy =  -76.0456765838 delta = 5.90423e-04
                 76172 integrals
  iter     7 energy =  -76.0456769438 delta = 3.85388e-05
                 76172 integrals
  iter     8 energy =  -76.0456769852 delta = 1.27747e-05
                 76171 integrals
  iter     9 energy =  -76.0456769889 delta = 4.03046e-06

  HOMO is     1  B2 =  -0.497602
  LUMO is     4  A1 =   0.150997

  total scf energy =  -76.0456769889

  Value of the MolecularEnergy:  -76.0456769889

  Function Parameters:
    value_accuracy    = 9.715424e-07 (1.000000e-06) (computed)
    gradient_accuracy = 0.000000e+00 (1.000000e-06)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3693729440]
         2     H [    0.7839758990     0.0000000000    -0.1846864720]
         3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.96000    1    2         O-H
      STRE       s2     0.96000    1    3         O-H
    Bends:
      BEND       b1   109.50000    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 30
    nshell = 13
    nprim  = 24
    name = "6-311G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    O   -0.905149  3.736351  5.161301  0.007496
      2    H    0.452574  0.544600  0.002825
      3    H    0.452574  0.544600  0.002825

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "h2o_scf6311gssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                          CPU Wall
mpqc:                    0.49 0.50
  NAO:                   0.03 0.03
  calc:                  0.25 0.25
    vector:              0.25 0.25
      density:           0.00 0.00
      evals:             0.01 0.01
      extrap:            0.00 0.01
      fock:              0.21 0.20
        accum:           0.00 0.00
        ao_gmat:         0.11 0.12
          start thread:  0.11 0.10
          stop thread:   0.00 0.01
        init pmax:       0.01 0.00
        local data:      0.01 0.00
        setup:           0.02 0.03
        sum:             0.00 0.00
        symm:            0.06 0.04
  input:                 0.21 0.22
    vector:              0.04 0.04
      density:           0.00 0.00
      evals:             0.00 0.00
      extrap:            0.00 0.01
      fock:              0.03 0.02
        accum:           0.00 0.00
        ao_gmat:         0.01 0.01
          start thread:  0.01 0.00
          stop thread:   0.00 0.00
        init pmax:       0.00 0.00
        local data:      0.00 0.00
        setup:           0.01 0.01
        sum:             0.00 0.00
        symm:            0.01 0.01

  End Time: Sat Apr  6 13:34:22 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_scf6311gssc2v.qci0000644001335200001440000000062210250460743022363 0ustar  cljanssuserstest_symmetry:
c2v c2 c1
test_basis:
STO-3G 6-311G**
method:
scf
followed:

fzv:

fixed:

test_method:
scf mp2
frequencies:
no
label:
water test series
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_calc:
energy opt
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_scf6311gssc2vopt.in0000644001335200001440000000274110250460743022744 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water test series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = yes
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_scf6311gssc2vopt.out0000644001335200001440000004113410250460743023144 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:34:22 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 0 1 1 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2o_scf6311gssc2vopt
    restart_file  = h2o_scf6311gssc2vopt.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1571164588

                 76100 integrals
  iter     1 energy =  -75.7283928106 delta = 9.87876e-02
                 76172 integrals
  iter     2 energy =  -76.0314750633 delta = 3.60088e-02
                 76171 integrals
  iter     3 energy =  -76.0437203774 delta = 6.51247e-03
                 76172 integrals
  iter     4 energy =  -76.0452919297 delta = 2.49144e-03
                 76171 integrals
  iter     5 energy =  -76.0456219495 delta = 9.39494e-04
                 76171 integrals
  iter     6 energy =  -76.0456765838 delta = 5.90423e-04
                 76172 integrals
  iter     7 energy =  -76.0456769438 delta = 3.85388e-05
                 76172 integrals
  iter     8 energy =  -76.0456769852 delta = 1.27747e-05
                 76171 integrals
  iter     9 energy =  -76.0456769889 delta = 4.03046e-06

  HOMO is     1  B2 =  -0.497602
  LUMO is     4  A1 =   0.150997

  total scf energy =  -76.0456769889

  SCF::compute: gradient accuracy = 1.0000000e-04

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0142368524
       2   H   0.0231234182  -0.0000000000  -0.0071184262
       3   H  -0.0231234182  -0.0000000000  -0.0071184262

  Max Gradient     :   0.0231234182   0.0001000000  no
  Max Displacement :   0.0781181148   0.0001000000  no
  Gradient*Displace:   0.0036278328   0.0001000000  no

  taking step of size 0.103474

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000     0.0000000000     0.3689983458]
       2     H [    0.7426375699     0.0000000000    -0.1844991729]
       3     H [   -0.7426375699    -0.0000000000    -0.1844991729]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 3.1427830e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.4976334231

  Using symmetric orthogonalization.
  n(SO):            14     2     9     5
  Maximum orthogonalization residual = 4.58466
  Minimum orthogonalization residual = 0.0161741
                 76172 integrals
  iter     1 energy =  -76.0340970361 delta = 9.24938e-02
                 76172 integrals
  iter     2 energy =  -76.0462906653 delta = 9.69658e-03
                 76172 integrals
  iter     3 energy =  -76.0464927893 delta = 1.29624e-03
                 76172 integrals
  iter     4 energy =  -76.0465035242 delta = 2.28948e-04
                 76172 integrals
  iter     5 energy =  -76.0465047024 delta = 6.53643e-05
                 76171 integrals
  iter     6 energy =  -76.0465049868 delta = 3.80595e-05
                 76172 integrals
  iter     7 energy =  -76.0465049980 delta = 8.45565e-06
                 76172 integrals
  iter     8 energy =  -76.0465049985 delta = 1.58220e-06
                 76172 integrals
  iter     9 energy =  -76.0465049985 delta = 3.15085e-07

  HOMO is     1  B2 =  -0.501472
  LUMO is     4  A1 =   0.154726

  total scf energy =  -76.0465049985

  SCF::compute: gradient accuracy = 3.1427830e-05

  Total Gradient:
       1   O   0.0000000000   0.0000000000  -0.0229744264
       2   H  -0.0136694676  -0.0000000000   0.0114872132
       3   H   0.0136694676  -0.0000000000   0.0114872132

  Max Gradient     :   0.0229744264   0.0001000000  no
  Max Displacement :   0.0186577882   0.0001000000  no
  Gradient*Displace:   0.0010005802   0.0001000000  no

  taking step of size 0.039784

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000     0.0000000000     0.3765301810]
       2     H [    0.7525108470     0.0000000000    -0.1882650905]
       3     H [   -0.7525108470    -0.0000000000    -0.1882650905]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 2.0427558e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.3503991794

  Using symmetric orthogonalization.
  n(SO):            14     2     9     5
  Maximum orthogonalization residual = 4.54934
  Minimum orthogonalization residual = 0.0170561
                 76171 integrals
  iter     1 energy =  -76.0449228101 delta = 8.66207e-02
                 76172 integrals
  iter     2 energy =  -76.0469516588 delta = 4.87548e-03
                 76171 integrals
  iter     3 energy =  -76.0469930767 delta = 7.84452e-04
                 76172 integrals
  iter     4 energy =  -76.0469963080 delta = 1.44943e-04
                 76171 integrals
  iter     5 energy =  -76.0469968325 delta = 4.52631e-05
                 76171 integrals
  iter     6 energy =  -76.0469969613 delta = 2.89019e-05
                 76172 integrals
  iter     7 energy =  -76.0469969648 delta = 4.30920e-06
                 76171 integrals
  iter     8 energy =  -76.0469969649 delta = 9.43387e-07

  HOMO is     1  B2 =  -0.500390
  LUMO is     4  A1 =   0.152799

  total scf energy =  -76.0469969649

  SCF::compute: gradient accuracy = 2.0427558e-05

  Total Gradient:
       1   O   0.0000000000   0.0000000000  -0.0017173768
       2   H   0.0009892959  -0.0000000000   0.0008586884
       3   H  -0.0009892959  -0.0000000000   0.0008586884

  Max Gradient     :   0.0017173768   0.0001000000  no
  Max Displacement :   0.0050050345   0.0001000000  no
  Gradient*Displace:   0.0000216386   0.0001000000  yes

  taking step of size 0.009528

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000    -0.0000000000     0.3789409357]
       2     H [    0.7498622966     0.0000000000    -0.1894704678]
       3     H [   -0.7498622966    -0.0000000000    -0.1894704678]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 1.9906257e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.3510377681

  Using symmetric orthogonalization.
  n(SO):            14     2     9     5
  Maximum orthogonalization residual = 4.5547
  Minimum orthogonalization residual = 0.016993
                 76171 integrals
  iter     1 energy =  -76.0469396920 delta = 8.82927e-02
                 76172 integrals
  iter     2 energy =  -76.0470093985 delta = 8.63059e-04
                 76172 integrals
  iter     3 energy =  -76.0470108035 delta = 1.45511e-04
                 76172 integrals
  iter     4 energy =  -76.0470108351 delta = 1.89163e-05
                 76172 integrals
  iter     5 energy =  -76.0470108386 delta = 5.13469e-06
                 76172 integrals
  iter     6 energy =  -76.0470108390 delta = 1.31902e-06
                 76172 integrals
  iter     7 energy =  -76.0470108391 delta = 7.09955e-07
                 76172 integrals
  iter     8 energy =  -76.0470108391 delta = 1.09080e-07

  HOMO is     1  B2 =  -0.500589
  LUMO is     4  A1 =   0.152655

  total scf energy =  -76.0470108391

  SCF::compute: gradient accuracy = 1.9906257e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0004822494
       2   H   0.0002794017  -0.0000000000   0.0002411247
       3   H  -0.0002794017  -0.0000000000   0.0002411247

  Max Gradient     :   0.0004822494   0.0001000000  no
  Max Displacement :   0.0019724762   0.0001000000  no
  Gradient*Displace:   0.0000023932   0.0001000000  yes

  taking step of size 0.003740

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000     0.0000000000     0.3798853536]
       2     H [    0.7488185071     0.0000000000    -0.1899426768]
       3     H [   -0.7488185071    -0.0000000000    -0.1899426768]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 5.6042176e-09

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.3512849288

  Using symmetric orthogonalization.
  n(SO):            14     2     9     5
  Maximum orthogonalization residual = 4.55682
  Minimum orthogonalization residual = 0.0169694
                 76172 integrals
  iter     1 energy =  -76.0470010665 delta = 8.84449e-02
                 76172 integrals
  iter     2 energy =  -76.0470118055 delta = 3.40479e-04
                 76172 integrals
  iter     3 energy =  -76.0470120224 delta = 5.72396e-05
                 76172 integrals
  iter     4 energy =  -76.0470120273 delta = 7.47243e-06
                 76172 integrals
  iter     5 energy =  -76.0470120278 delta = 1.93468e-06
                 76172 integrals
  iter     6 energy =  -76.0470120279 delta = 5.84930e-07
                 76172 integrals
  iter     7 energy =  -76.0470120279 delta = 2.82940e-07
                 76172 integrals
  iter     8 energy =  -76.0470120279 delta = 4.35508e-08
                 76172 integrals
  iter     9 energy =  -76.0470120279 delta = 7.11018e-09

  HOMO is     1  B2 =  -0.500667
  LUMO is     4  A1 =   0.152598

  total scf energy =  -76.0470120279

  SCF::compute: gradient accuracy = 5.6042176e-07

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0000028316
       2   H  -0.0000022723  -0.0000000000  -0.0000014158
       3   H   0.0000022723  -0.0000000000  -0.0000014158

  Max Gradient     :   0.0000028316   0.0001000000  yes
  Max Displacement :   0.0000139914   0.0001000000  yes
  Gradient*Displace:   0.0000000001   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -76.0470120279

  Function Parameters:
    value_accuracy    = 6.334429e-10 (5.604218e-09) (computed)
    gradient_accuracy = 6.334429e-08 (5.604218e-07) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [   -0.0000000000     0.0000000000     0.3798853536]
         2     H [    0.7488185071     0.0000000000    -0.1899426768]
         3     H [   -0.7488185071    -0.0000000000    -0.1899426768]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.94097    1    2         O-H
      STRE       s2     0.94097    1    3         O-H
    Bends:
      BEND       b1   105.45995    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 30
    nshell = 13
    nprim  = 24
    name = "6-311G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    O   -0.891932  3.729839  5.153844  0.008249
      2    H    0.445966  0.551118  0.002917
      3    H    0.445966  0.551118  0.002917

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "h2o_scf6311gssc2vopt.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         2.53 2.74
  NAO:                        0.03 0.03
  calc:                       2.30 2.49
    compute gradient:         1.09 1.20
      nuc rep:                0.00 0.00
      one electron gradient:  0.12 0.12
      overlap gradient:       0.05 0.05
      two electron gradient:  0.92 1.02
        contribution:         0.39 0.50
          start thread:       0.39 0.39
          stop thread:        0.00 0.11
        setup:                0.53 0.52
    vector:                   1.20 1.27
      density:                0.01 0.02
      evals:                  0.04 0.04
      extrap:                 0.07 0.06
      fock:                   0.89 0.97
        accum:                0.00 0.00
        ao_gmat:              0.50 0.57
          start thread:       0.49 0.50
          stop thread:        0.01 0.06
        init pmax:            0.00 0.00
        local data:           0.01 0.01
        setup:                0.14 0.16
        sum:                  0.00 0.00
        symm:                 0.18 0.20
  input:                      0.20 0.22
    vector:                   0.02 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sat Apr  6 13:34:24 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_scf6311gssc2vopt.qci0000644001335200001440000000062310250460743023107 0ustar  cljanssuserstest_symmetry:
c2v c2 c1
test_basis:
STO-3G 6-311G**
method:
scf
followed:

fzv:

fixed:

test_method:
scf mp2
frequencies:
no
label:
water test series
socc:
auto
state:
1
optimize:
yes
docc:
auto
fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_calc:
energy opt
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_scfsto3gc1.in0000644001335200001440000000273510250460743021765 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water test series
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_scfsto3gc1.out0000644001335200001440000001454510250460743022170 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:34:24 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2o_scfsto3gc1
    restart_file  = h2o_scfsto3gc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

  nuclear repulsion energy =    9.1571164588

                   733 integrals
  iter     1 energy =  -74.9607024827 delta = 7.72168e-01
                   733 integrals
  iter     2 energy =  -74.9607024827 delta = 6.14966e-10

  HOMO is     5   A =  -0.386942
  LUMO is     6   A =   0.592900

  total scf energy =  -74.9607024827

  Value of the MolecularEnergy:  -74.9607024827

  Function Parameters:
    value_accuracy    = 9.286122e-11 (1.000000e-06) (computed)
    gradient_accuracy = 0.000000e+00 (1.000000e-06)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c1
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3693729440]
         2     H [    0.7839758990     0.0000000000    -0.1846864720]
         3     H [   -0.7839758990     0.0000000000    -0.1846864720]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.96000    1    2         O-H
      STRE       s2     0.96000    1    3         O-H
    Bends:
      BEND       b1   109.50000    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 7
    nshell = 4
    nprim  = 12
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    O   -0.404502  3.732558  4.671944
      2    H    0.202251  0.797749
      3    H    0.202251  0.797749

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 5
    docc = [ 5 ]

  The following keywords in "h2o_scfsto3gc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                            CPU Wall
mpqc:                      0.16 0.17
  NAO:                     0.00 0.00
  calc:                    0.03 0.04
    vector:                0.03 0.04
      density:             0.00 0.00
      evals:               0.00 0.00
      extrap:              0.00 0.00
      fock:                0.00 0.00
        accum:             0.00 0.00
        ao_gmat:           0.00 0.00
          start thread:    0.00 0.00
          stop thread:     0.00 0.00
        init pmax:         0.00 0.00
        local data:        0.00 0.00
        setup:             0.00 0.00
        sum:               0.00 0.00
        symm:              0.00 0.00
      vector:              0.02 0.02
        density:           0.00 0.00
        evals:             0.00 0.00
        extrap:            0.01 0.00
        fock:              0.00 0.01
          accum:           0.00 0.00
          ao_gmat:         0.00 0.01
            start thread:  0.00 0.00
            stop thread:   0.00 0.00
          init pmax:       0.00 0.00
          local data:      0.00 0.00
          setup:           0.00 0.00
          sum:             0.00 0.00
          symm:            0.00 0.00
  input:                   0.12 0.13

  End Time: Sat Apr  6 13:34:25 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_scfsto3gc1.qci0000644001335200001440000000061710250460743022130 0ustar  cljanssuserstest_symmetry:
c2v c2 c1
test_basis:
STO-3G 6-311G**
method:
scf
followed:

fzv:

fixed:

test_method:
scf mp2
frequencies:
no
label:
water test series
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_calc:
energy opt
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_scfsto3gc1opt.in0000644001335200001440000000273610250460743022511 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water test series
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = yes
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_scfsto3gc1opt.out0000644001335200001440000003541610250460743022713 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:34:25 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2o_scfsto3gc1opt
    restart_file  = h2o_scfsto3gc1opt.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

  nuclear repulsion energy =    9.1571164588

                   733 integrals
  iter     1 energy =  -74.9607024827 delta = 7.72168e-01
                   733 integrals
  iter     2 energy =  -74.9607024827 delta = 6.14966e-10

  HOMO is     5   A =  -0.386942
  LUMO is     6   A =   0.592900

  total scf energy =  -74.9607024827

  SCF::compute: gradient accuracy = 1.0000000e-04

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0729842490
       2   H  -0.0120904564   0.0000000000   0.0364921245
       3   H   0.0120904564   0.0000000000   0.0364921245

  Max Gradient     :   0.0729842490   0.0001000000  no
  Max Displacement :   0.1100275815   0.0001000000  no
  Gradient*Displace:   0.0116038775   0.0001000000  no

  taking step of size 0.195457

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.4275970369]
       2     H [    0.7743131296     0.0000000000    -0.2137985184]
       3     H [   -0.7743131296     0.0000000000    -0.2137985184]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 6.0140210e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.7625686681

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88345
  Minimum orthogonalization residual = 0.373661
                   733 integrals
  iter     1 energy =  -74.9600557457 delta = 7.66216e-01
                   733 integrals
  iter     2 energy =  -74.9645681484 delta = 3.07904e-02
                   733 integrals
  iter     3 energy =  -74.9652139114 delta = 1.22430e-02
                   733 integrals
  iter     4 energy =  -74.9652936737 delta = 5.30781e-03
                   733 integrals
  iter     5 energy =  -74.9652956044 delta = 6.65831e-04
                   733 integrals
  iter     6 energy =  -74.9652956528 delta = 1.17553e-04
                   733 integrals
  iter     7 energy =  -74.9652956528 delta = 5.13824e-07

  HOMO is     5   A =  -0.391460
  LUMO is     6   A =   0.565640

  total scf energy =  -74.9652956528

  SCF::compute: gradient accuracy = 6.0140210e-05

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0189281435
       2   H   0.0161925604  -0.0000000000  -0.0094640718
       3   H  -0.0161925604  -0.0000000000  -0.0094640718

  Max Gradient     :   0.0189281435   0.0001000000  no
  Max Displacement :   0.0462248233   0.0001000000  no
  Gradient*Displace:   0.0014817497   0.0001000000  no

  taking step of size 0.058908

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.4278812074]
       2     H [    0.7498520047     0.0000000000    -0.2139406037]
       3     H [   -0.7498520047     0.0000000000    -0.2139406037]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 2.1310519e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.9310141606

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.91335
  Minimum orthogonalization residual = 0.361664
                   733 integrals
  iter     1 energy =  -74.9655992543 delta = 7.79083e-01
                   733 integrals
  iter     2 energy =  -74.9658114788 delta = 5.62911e-03
                   733 integrals
  iter     3 energy =  -74.9658210078 delta = 1.05601e-03
                   733 integrals
  iter     4 energy =  -74.9658214097 delta = 2.78062e-04
                   733 integrals
  iter     5 energy =  -74.9658214119 delta = 1.59594e-05
                   733 integrals
  iter     6 energy =  -74.9658214122 delta = 1.06676e-05

  HOMO is     5   A =  -0.393473
  LUMO is     6   A =   0.585729

  total scf energy =  -74.9658214122

  SCF::compute: gradient accuracy = 2.1310519e-05

  Total Gradient:
       1   O   0.0000000000  -0.0000000000   0.0004917686
       2   H  -0.0049560024   0.0000000000  -0.0002458843
       3   H   0.0049560024  -0.0000000000  -0.0002458843

  Max Gradient     :   0.0049560024   0.0001000000  no
  Max Displacement :   0.0166002180   0.0001000000  no
  Gradient*Displace:   0.0001709563   0.0001000000  no

  taking step of size 0.022950

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.4232792967]
       2     H [    0.7586364624    -0.0000000000    -0.2116396483]
       3     H [   -0.7586364624    -0.0000000000    -0.2116396483]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 8.1481549e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.9074557278

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9058
  Minimum orthogonalization residual = 0.363085
                   733 integrals
  iter     1 energy =  -74.9658760001 delta = 7.77075e-01
                   733 integrals
  iter     2 energy =  -74.9658960905 delta = 1.56731e-03
                   733 integrals
  iter     3 energy =  -74.9659002608 delta = 9.53666e-04
                   733 integrals
  iter     4 energy =  -74.9659005409 delta = 3.41816e-04
                   733 integrals
  iter     5 energy =  -74.9659005417 delta = 1.22645e-05
                   733 integrals
  iter     6 energy =  -74.9659005417 delta = 5.60889e-07

  HOMO is     5   A =  -0.392545
  LUMO is     6   A =   0.581747

  total scf energy =  -74.9659005417

  SCF::compute: gradient accuracy = 8.1481549e-06

  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.0006048632
       2   H   0.0001386420   0.0000000000   0.0003024316
       3   H  -0.0001386420  -0.0000000000   0.0003024316

  Max Gradient     :   0.0006048632   0.0001000000  no
  Max Displacement :   0.0011699905   0.0001000000  no
  Gradient*Displace:   0.0000013466   0.0001000000  yes

  taking step of size 0.002198

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.4238984290]
       2     H [    0.7580924982    -0.0000000000    -0.2119492145]
       3     H [   -0.7580924982    -0.0000000000    -0.2119492145]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 4.8212102e-09

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.9061536070

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.90602
  Minimum orthogonalization residual = 0.363205
                   733 integrals
  iter     1 energy =  -74.9659007700 delta = 7.76697e-01
                   733 integrals
  iter     2 energy =  -74.9659011131 delta = 2.61340e-04
                   733 integrals
  iter     3 energy =  -74.9659011859 delta = 1.48080e-04
                   733 integrals
  iter     4 energy =  -74.9659011889 delta = 3.21369e-05
                   733 integrals
  iter     5 energy =  -74.9659011889 delta = 2.79415e-06
                   731 integrals
  iter     6 energy =  -74.9659011888 delta = 3.45305e-07

  HOMO is     5   A =  -0.392617
  LUMO is     6   A =   0.581763

  total scf energy =  -74.9659011888

  SCF::compute: gradient accuracy = 4.8212102e-07

  Total Gradient:
       1   O  -0.0000000000  -0.0000000000   0.0000640341
       2   H   0.0000291212   0.0000000000  -0.0000320170
       3   H  -0.0000291212  -0.0000000000  -0.0000320170

  Max Gradient     :   0.0000640341   0.0001000000  yes
  Max Displacement :   0.0000580782   0.0001000000  yes
  Gradient*Displace:   0.0000000071   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -74.9659011888

  Function Parameters:
    value_accuracy    = 5.007819e-11 (4.821210e-09) (computed)
    gradient_accuracy = 5.007819e-09 (4.821210e-07) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c1
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [   -0.0000000000    -0.0000000000     0.4238984290]
         2     H [    0.7580924982    -0.0000000000    -0.2119492145]
         3     H [   -0.7580924982    -0.0000000000    -0.2119492145]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.98945    1    2         O-H
      STRE       s2     0.98945    1    3         O-H
    Bends:
      BEND       b1   100.02373    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 7
    nshell = 4
    nprim  = 12
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    O   -0.365860  3.772732  4.593129
      2    H    0.182930  0.817070
      3    H    0.182930  0.817070

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 5
    docc = [ 5 ]

  The following keywords in "h2o_scfsto3gc1opt.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.44 0.44
  NAO:                        0.00 0.00
  calc:                       0.31 0.31
    compute gradient:         0.17 0.16
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  0.13 0.14
        contribution:         0.03 0.03
          start thread:       0.03 0.03
          stop thread:        0.00 0.00
        setup:                0.10 0.11
    vector:                   0.13 0.13
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.00 0.01
      fock:                   0.04 0.03
        accum:                0.00 0.00
        ao_gmat:              0.03 0.03
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.00 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.01
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.12 0.13

  End Time: Sat Apr  6 13:34:25 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_scfsto3gc1opt.qci0000644001335200001440000000062010250460743022645 0ustar  cljanssuserstest_symmetry:
c2v c2 c1
test_basis:
STO-3G 6-311G**
method:
scf
followed:

fzv:

fixed:

test_method:
scf mp2
frequencies:
no
label:
water test series
socc:
auto
state:
1
optimize:
yes
docc:
auto
fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_calc:
energy opt
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_scfsto3gc2.in0000644001335200001440000000273510250460744021767 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water test series
% molecule specification
molecule: (
  symmetry = C2
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_scfsto3gc2.out0000644001335200001440000001450510250460744022166 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:34:25 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     3
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 2 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     3
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     2   B =  -0.386942
      LUMO is     4   A =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 2 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2o_scfsto3gc2
    restart_file  = h2o_scfsto3gc2.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1571164588

                   565 integrals
  iter     1 energy =  -74.9607024827 delta = 7.73012e-01
                   565 integrals
  iter     2 energy =  -74.9607024827 delta = 1.42038e-09

  HOMO is     2   B =  -0.386942
  LUMO is     4   A =   0.592900

  total scf energy =  -74.9607024827

  Value of the MolecularEnergy:  -74.9607024827

  Function Parameters:
    value_accuracy    = 3.528176e-10 (1.000000e-06) (computed)
    gradient_accuracy = 0.000000e+00 (1.000000e-06)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3693729440]
         2     H [    0.7839758990     0.0000000000    -0.1846864720]
         3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.96000    1    2         O-H
      STRE       s2     0.96000    1    3         O-H
    Bends:
      BEND       b1   109.50000    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 7
    nshell = 4
    nprim  = 12
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    O   -0.404502  3.732558  4.671944
      2    H    0.202251  0.797749
      3    H    0.202251  0.797749

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 5
    docc = [ 3 2 ]

  The following keywords in "h2o_scfsto3gc2.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                          CPU Wall
mpqc:                    0.19 0.20
  NAO:                   0.01 0.01
  calc:                  0.02 0.02
    vector:              0.02 0.02
      density:           0.00 0.00
      evals:             0.01 0.00
      extrap:            0.00 0.00
      fock:              0.00 0.01
        accum:           0.00 0.00
        ao_gmat:         0.00 0.00
          start thread:  0.00 0.00
          stop thread:   0.00 0.00
        init pmax:       0.00 0.00
        local data:      0.00 0.00
        setup:           0.00 0.00
        sum:             0.00 0.00
        symm:            0.00 0.00
  input:                 0.16 0.17
    vector:              0.03 0.03
      density:           0.00 0.00
      evals:             0.01 0.00
      extrap:            0.01 0.00
      fock:              0.00 0.02
        accum:           0.00 0.00
        ao_gmat:         0.00 0.01
          start thread:  0.00 0.00
          stop thread:   0.00 0.00
        init pmax:       0.00 0.00
        local data:      0.00 0.00
        setup:           0.00 0.00
        sum:             0.00 0.00
        symm:            0.00 0.01

  End Time: Sat Apr  6 13:34:25 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_scfsto3gc2.qci0000644001335200001440000000061710250460744022132 0ustar  cljanssuserstest_symmetry:
c2v c2 c1
test_basis:
STO-3G 6-311G**
method:
scf
followed:

fzv:

fixed:

test_method:
scf mp2
frequencies:
no
label:
water test series
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_calc:
energy opt
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_scfsto3gc2opt.in0000644001335200001440000000273610250460744022513 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water test series
% molecule specification
molecule: (
  symmetry = C2
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = yes
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_scfsto3gc2opt.out0000644001335200001440000003551010250460744022710 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:34:25 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     3
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 2 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     3
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     2   B =  -0.386942
      LUMO is     4   A =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 2 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2o_scfsto3gc2opt
    restart_file  = h2o_scfsto3gc2opt.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1571164588

                   565 integrals
  iter     1 energy =  -74.9607024827 delta = 7.73012e-01
                   565 integrals
  iter     2 energy =  -74.9607024827 delta = 1.42038e-09

  HOMO is     2   B =  -0.386942
  LUMO is     4   A =   0.592900

  total scf energy =  -74.9607024827

  SCF::compute: gradient accuracy = 1.0000000e-04

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0729842491
       2   H  -0.0120904564  -0.0000000000   0.0364921246
       3   H   0.0120904564   0.0000000000   0.0364921246

  Max Gradient     :   0.0729842491   0.0001000000  no
  Max Displacement :   0.1100275818   0.0001000000  no
  Gradient*Displace:   0.0116038775   0.0001000000  no

  taking step of size 0.195457

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000    -0.0000000000     0.4275970370]
       2     H [    0.7743131295    -0.0000000000    -0.2137985185]
       3     H [   -0.7743131295    -0.0000000000    -0.2137985185]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 6.0140210e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.7625686675

  Using symmetric orthogonalization.
  n(SO):             4     3
  Maximum orthogonalization residual = 1.88345
  Minimum orthogonalization residual = 0.373661
                   565 integrals
  iter     1 energy =  -74.9600557457 delta = 7.67347e-01
                   565 integrals
  iter     2 energy =  -74.9645681484 delta = 3.09347e-02
                   565 integrals
  iter     3 energy =  -74.9652130526 delta = 1.26253e-02
                   565 integrals
  iter     4 energy =  -74.9652938466 delta = 5.66900e-03
                   565 integrals
  iter     5 energy =  -74.9652956219 delta = 7.28193e-04
                   565 integrals
  iter     6 energy =  -74.9652956528 delta = 9.96747e-05
                   565 integrals
  iter     7 energy =  -74.9652956528 delta = 5.10398e-07

  HOMO is     2   B =  -0.391460
  LUMO is     4   A =   0.565640

  total scf energy =  -74.9652956528

  SCF::compute: gradient accuracy = 6.0140210e-05

  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0189281437
       2   H   0.0161925604  -0.0000000000  -0.0094640719
       3   H  -0.0161925604   0.0000000000  -0.0094640719

  Max Gradient     :   0.0189281437   0.0001000000  no
  Max Displacement :   0.0462248231   0.0001000000  no
  Gradient*Displace:   0.0014817497   0.0001000000  no

  taking step of size 0.058908

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000     0.0000000000     0.4278812074]
       2     H [    0.7498520048    -0.0000000000    -0.2139406037]
       3     H [   -0.7498520048    -0.0000000000    -0.2139406037]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 2.1310519e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.9310141606

  Using symmetric orthogonalization.
  n(SO):             4     3
  Maximum orthogonalization residual = 1.91335
  Minimum orthogonalization residual = 0.361664
                   565 integrals
  iter     1 energy =  -74.9655992543 delta = 7.79917e-01
                   565 integrals
  iter     2 energy =  -74.9658114788 delta = 5.80307e-03
                   565 integrals
  iter     3 energy =  -74.9658210200 delta = 1.09592e-03
                   565 integrals
  iter     4 energy =  -74.9658214099 delta = 2.89996e-04
                   565 integrals
  iter     5 energy =  -74.9658214119 delta = 1.70445e-05
                   565 integrals
  iter     6 energy =  -74.9658214122 delta = 1.14764e-05

  HOMO is     2   B =  -0.393473
  LUMO is     4   A =   0.585729

  total scf energy =  -74.9658214122

  SCF::compute: gradient accuracy = 2.1310519e-05

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0004917686
       2   H  -0.0049560024  -0.0000000000  -0.0002458843
       3   H   0.0049560024   0.0000000000  -0.0002458843

  Max Gradient     :   0.0049560024   0.0001000000  no
  Max Displacement :   0.0166002180   0.0001000000  no
  Gradient*Displace:   0.0001709563   0.0001000000  no

  taking step of size 0.022950

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000     0.0000000000     0.4232792967]
       2     H [    0.7586364624    -0.0000000000    -0.2116396483]
       3     H [   -0.7586364624    -0.0000000000    -0.2116396483]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 8.1481549e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.9074557277

  Using symmetric orthogonalization.
  n(SO):             4     3
  Maximum orthogonalization residual = 1.9058
  Minimum orthogonalization residual = 0.363085
                   565 integrals
  iter     1 energy =  -74.9658760001 delta = 7.77770e-01
                   565 integrals
  iter     2 energy =  -74.9658960905 delta = 1.75164e-03
                   565 integrals
  iter     3 energy =  -74.9659003068 delta = 1.07512e-03
                   565 integrals
  iter     4 energy =  -74.9659005409 delta = 3.32757e-04
                   565 integrals
  iter     5 energy =  -74.9659005417 delta = 1.33813e-05
                   565 integrals
  iter     6 energy =  -74.9659005417 delta = 7.51383e-07

  HOMO is     2   B =  -0.392545
  LUMO is     4   A =   0.581747

  total scf energy =  -74.9659005417

  SCF::compute: gradient accuracy = 8.1481549e-06

  Total Gradient:
       1   O   0.0000000000   0.0000000000  -0.0006048632
       2   H   0.0001386420  -0.0000000000   0.0003024316
       3   H  -0.0001386420   0.0000000000   0.0003024316

  Max Gradient     :   0.0006048632   0.0001000000  no
  Max Displacement :   0.0011699905   0.0001000000  no
  Gradient*Displace:   0.0000013466   0.0001000000  yes

  taking step of size 0.002198

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000    -0.0000000000     0.4238984290]
       2     H [    0.7580924982    -0.0000000000    -0.2119492145]
       3     H [   -0.7580924982    -0.0000000000    -0.2119492145]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 4.8212102e-09

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.9061536070

  Using symmetric orthogonalization.
  n(SO):             4     3
  Maximum orthogonalization residual = 1.90602
  Minimum orthogonalization residual = 0.363205
                   565 integrals
  iter     1 energy =  -74.9659007700 delta = 7.77455e-01
                   565 integrals
  iter     2 energy =  -74.9659011131 delta = 2.69912e-04
                   565 integrals
  iter     3 energy =  -74.9659011862 delta = 1.59084e-04
                   565 integrals
  iter     4 energy =  -74.9659011889 delta = 3.25828e-05
                   565 integrals
  iter     5 energy =  -74.9659011889 delta = 2.80564e-06
                   565 integrals
  iter     6 energy =  -74.9659011889 delta = 2.68571e-07

  HOMO is     2   B =  -0.392617
  LUMO is     4   A =   0.581763

  total scf energy =  -74.9659011889

  SCF::compute: gradient accuracy = 4.8212102e-07

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0000640341
       2   H   0.0000291212  -0.0000000000  -0.0000320171
       3   H  -0.0000291212   0.0000000000  -0.0000320171

  Max Gradient     :   0.0000640341   0.0001000000  yes
  Max Displacement :   0.0000580782   0.0001000000  yes
  Gradient*Displace:   0.0000000071   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -74.9659011889

  Function Parameters:
    value_accuracy    = 2.975896e-11 (4.821210e-09) (computed)
    gradient_accuracy = 2.975896e-09 (4.821210e-07) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000    -0.0000000000     0.4238984290]
         2     H [    0.7580924982    -0.0000000000    -0.2119492145]
         3     H [   -0.7580924982    -0.0000000000    -0.2119492145]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.98945    1    2         O-H
      STRE       s2     0.98945    1    3         O-H
    Bends:
      BEND       b1   100.02373    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 7
    nshell = 4
    nprim  = 12
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    O   -0.365860  3.772732  4.593129
      2    H    0.182930  0.817070
      3    H    0.182930  0.817070

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 5
    docc = [ 3 2 ]

  The following keywords in "h2o_scfsto3gc2opt.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.47 0.52
  NAO:                        0.00 0.01
  calc:                       0.30 0.34
    compute gradient:         0.15 0.17
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.02
      overlap gradient:       0.02 0.01
      two electron gradient:  0.12 0.13
        contribution:         0.02 0.03
          start thread:       0.02 0.01
          stop thread:        0.00 0.01
        setup:                0.10 0.11
    vector:                   0.14 0.15
      density:                0.01 0.01
      evals:                  0.01 0.01
      extrap:                 0.02 0.02
      fock:                   0.05 0.07
        accum:                0.00 0.00
        ao_gmat:              0.02 0.02
          start thread:       0.01 0.01
          stop thread:        0.00 0.01
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.16 0.17
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sat Apr  6 13:34:26 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_scfsto3gc2opt.qci0000644001335200001440000000062010250460744022647 0ustar  cljanssuserstest_symmetry:
c2v c2 c1
test_basis:
STO-3G 6-311G**
method:
scf
followed:

fzv:

fixed:

test_method:
scf mp2
frequencies:
no
label:
water test series
socc:
auto
state:
1
optimize:
yes
docc:
auto
fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_calc:
energy opt
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_scfsto3gc2v.in0000644001335200001440000000273610250460744022156 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water test series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_scfsto3gc2v.out0000644001335200001440000001455510250460744022361 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:34:26 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2o_scfsto3gc2v
    restart_file  = h2o_scfsto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1571164588

                   565 integrals
  iter     1 energy =  -74.9607024827 delta = 7.73012e-01
                   565 integrals
  iter     2 energy =  -74.9607024827 delta = 1.42037e-09

  HOMO is     1  B2 =  -0.386942
  LUMO is     4  A1 =   0.592900

  total scf energy =  -74.9607024827

  Value of the MolecularEnergy:  -74.9607024827

  Function Parameters:
    value_accuracy    = 3.528192e-10 (1.000000e-06) (computed)
    gradient_accuracy = 0.000000e+00 (1.000000e-06)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3693729440]
         2     H [    0.7839758990     0.0000000000    -0.1846864720]
         3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.96000    1    2         O-H
      STRE       s2     0.96000    1    3         O-H
    Bends:
      BEND       b1   109.50000    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 7
    nshell = 4
    nprim  = 12
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    O   -0.404502  3.732558  4.671944
      2    H    0.202251  0.797749
      3    H    0.202251  0.797749

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "h2o_scfsto3gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                          CPU Wall
mpqc:                    0.21 0.21
  NAO:                   0.01 0.01
  calc:                  0.02 0.02
    vector:              0.02 0.02
      density:           0.00 0.00
      evals:             0.00 0.00
      extrap:            0.00 0.00
      fock:              0.02 0.01
        accum:           0.00 0.00
        ao_gmat:         0.00 0.00
          start thread:  0.00 0.00
          stop thread:   0.00 0.00
        init pmax:       0.00 0.00
        local data:      0.00 0.00
        setup:           0.01 0.00
        sum:             0.00 0.00
        symm:            0.01 0.00
  input:                 0.18 0.18
    vector:              0.03 0.04
      density:           0.01 0.00
      evals:             0.00 0.00
      extrap:            0.00 0.01
      fock:              0.02 0.02
        accum:           0.00 0.00
        ao_gmat:         0.00 0.01
          start thread:  0.00 0.00
          stop thread:   0.00 0.00
        init pmax:       0.00 0.00
        local data:      0.00 0.00
        setup:           0.01 0.01
        sum:             0.00 0.00
        symm:            0.00 0.01

  End Time: Sat Apr  6 13:34:26 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_scfsto3gc2v.qci0000644001335200001440000000062010250460744022312 0ustar  cljanssuserstest_symmetry:
c2v c2 c1
test_basis:
STO-3G 6-311G**
method:
scf
followed:

fzv:

fixed:

test_method:
scf mp2
frequencies:
no
label:
water test series
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_calc:
energy opt
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_scfsto3gc2vopt.in0000644001335200001440000000273710250460744022702 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water test series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = yes
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_scfsto3gc2vopt.out0000644001335200001440000003564410250460744023106 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:34:26 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2o_scfsto3gc2vopt
    restart_file  = h2o_scfsto3gc2vopt.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1571164588

                   565 integrals
  iter     1 energy =  -74.9607024827 delta = 7.73012e-01
                   565 integrals
  iter     2 energy =  -74.9607024827 delta = 1.42037e-09

  HOMO is     1  B2 =  -0.386942
  LUMO is     4  A1 =   0.592900

  total scf energy =  -74.9607024827

  SCF::compute: gradient accuracy = 1.0000000e-04

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0729842491
       2   H  -0.0120904564  -0.0000000000   0.0364921246
       3   H   0.0120904564  -0.0000000000   0.0364921246

  Max Gradient     :   0.0729842491   0.0001000000  no
  Max Displacement :   0.1100275818   0.0001000000  no
  Gradient*Displace:   0.0116038775   0.0001000000  no

  taking step of size 0.195457

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000     0.0000000000     0.4275970370]
       2     H [    0.7743131295     0.0000000000    -0.2137985185]
       3     H [   -0.7743131295    -0.0000000000    -0.2137985185]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 6.0140210e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.7625686675

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.88345
  Minimum orthogonalization residual = 0.373661
                   565 integrals
  iter     1 energy =  -74.9600557457 delta = 7.67347e-01
                   565 integrals
  iter     2 energy =  -74.9645681484 delta = 3.09347e-02
                   565 integrals
  iter     3 energy =  -74.9652130526 delta = 1.26253e-02
                   565 integrals
  iter     4 energy =  -74.9652938466 delta = 5.66900e-03
                   565 integrals
  iter     5 energy =  -74.9652956219 delta = 7.28193e-04
                   565 integrals
  iter     6 energy =  -74.9652956528 delta = 9.96747e-05
                   565 integrals
  iter     7 energy =  -74.9652956528 delta = 5.10398e-07

  HOMO is     1  B2 =  -0.391460
  LUMO is     4  A1 =   0.565640

  total scf energy =  -74.9652956528

  SCF::compute: gradient accuracy = 6.0140210e-05

  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0189281437
       2   H   0.0161925604  -0.0000000000  -0.0094640719
       3   H  -0.0161925604  -0.0000000000  -0.0094640719

  Max Gradient     :   0.0189281437   0.0001000000  no
  Max Displacement :   0.0462248231   0.0001000000  no
  Gradient*Displace:   0.0014817497   0.0001000000  no

  taking step of size 0.058908

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000    -0.0000000000     0.4278812074]
       2     H [    0.7498520048     0.0000000000    -0.2139406037]
       3     H [   -0.7498520048    -0.0000000000    -0.2139406037]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 2.1310519e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.9310141606

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.91335
  Minimum orthogonalization residual = 0.361664
                   565 integrals
  iter     1 energy =  -74.9655992543 delta = 7.79917e-01
                   565 integrals
  iter     2 energy =  -74.9658114788 delta = 5.80307e-03
                   565 integrals
  iter     3 energy =  -74.9658210200 delta = 1.09592e-03
                   565 integrals
  iter     4 energy =  -74.9658214099 delta = 2.89996e-04
                   565 integrals
  iter     5 energy =  -74.9658214119 delta = 1.70445e-05
                   565 integrals
  iter     6 energy =  -74.9658214122 delta = 1.14764e-05

  HOMO is     1  B2 =  -0.393473
  LUMO is     4  A1 =   0.585729

  total scf energy =  -74.9658214122

  SCF::compute: gradient accuracy = 2.1310519e-05

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0004917686
       2   H  -0.0049560024  -0.0000000000  -0.0002458843
       3   H   0.0049560024  -0.0000000000  -0.0002458843

  Max Gradient     :   0.0049560024   0.0001000000  no
  Max Displacement :   0.0166002180   0.0001000000  no
  Gradient*Displace:   0.0001709563   0.0001000000  no

  taking step of size 0.022950

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000    -0.0000000000     0.4232792967]
       2     H [    0.7586364624     0.0000000000    -0.2116396483]
       3     H [   -0.7586364624    -0.0000000000    -0.2116396483]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 8.1481549e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.9074557277

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9058
  Minimum orthogonalization residual = 0.363085
                   565 integrals
  iter     1 energy =  -74.9658760001 delta = 7.77770e-01
                   565 integrals
  iter     2 energy =  -74.9658960905 delta = 1.75164e-03
                   565 integrals
  iter     3 energy =  -74.9659003068 delta = 1.07512e-03
                   565 integrals
  iter     4 energy =  -74.9659005409 delta = 3.32757e-04
                   565 integrals
  iter     5 energy =  -74.9659005417 delta = 1.33813e-05
                   565 integrals
  iter     6 energy =  -74.9659005417 delta = 7.51383e-07

  HOMO is     1  B2 =  -0.392545
  LUMO is     4  A1 =   0.581747

  total scf energy =  -74.9659005417

  SCF::compute: gradient accuracy = 8.1481549e-06

  Total Gradient:
       1   O   0.0000000000   0.0000000000  -0.0006048632
       2   H   0.0001386420  -0.0000000000   0.0003024316
       3   H  -0.0001386420  -0.0000000000   0.0003024316

  Max Gradient     :   0.0006048632   0.0001000000  no
  Max Displacement :   0.0011699905   0.0001000000  no
  Gradient*Displace:   0.0000013466   0.0001000000  yes

  taking step of size 0.002198

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000     0.0000000000     0.4238984290]
       2     H [    0.7580924982     0.0000000000    -0.2119492145]
       3     H [   -0.7580924982    -0.0000000000    -0.2119492145]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 4.8212102e-09

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.9061536070

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.90602
  Minimum orthogonalization residual = 0.363205
                   565 integrals
  iter     1 energy =  -74.9659007700 delta = 7.77455e-01
                   565 integrals
  iter     2 energy =  -74.9659011131 delta = 2.69912e-04
                   565 integrals
  iter     3 energy =  -74.9659011862 delta = 1.59084e-04
                   565 integrals
  iter     4 energy =  -74.9659011889 delta = 3.25828e-05
                   565 integrals
  iter     5 energy =  -74.9659011889 delta = 2.80564e-06
                   565 integrals
  iter     6 energy =  -74.9659011889 delta = 2.68571e-07

  HOMO is     1  B2 =  -0.392617
  LUMO is     4  A1 =   0.581763

  total scf energy =  -74.9659011889

  SCF::compute: gradient accuracy = 4.8212102e-07

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0000640341
       2   H   0.0000291212  -0.0000000000  -0.0000320171
       3   H  -0.0000291212  -0.0000000000  -0.0000320171

  Max Gradient     :   0.0000640341   0.0001000000  yes
  Max Displacement :   0.0000580782   0.0001000000  yes
  Gradient*Displace:   0.0000000071   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -74.9659011889

  Function Parameters:
    value_accuracy    = 2.975853e-11 (4.821210e-09) (computed)
    gradient_accuracy = 2.975853e-09 (4.821210e-07) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [   -0.0000000000     0.0000000000     0.4238984290]
         2     H [    0.7580924982     0.0000000000    -0.2119492145]
         3     H [   -0.7580924982    -0.0000000000    -0.2119492145]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.98945    1    2         O-H
      STRE       s2     0.98945    1    3         O-H
    Bends:
      BEND       b1   100.02373    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 7
    nshell = 4
    nprim  = 12
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    O   -0.365860  3.772732  4.593129
      2    H    0.182930  0.817070
      3    H    0.182930  0.817070

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "h2o_scfsto3gc2vopt.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.54 0.60
  NAO:                        0.01 0.01
  calc:                       0.36 0.40
    compute gradient:         0.18 0.18
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.02 0.01
      two electron gradient:  0.13 0.13
        contribution:         0.03 0.03
          start thread:       0.02 0.01
          stop thread:        0.00 0.01
        setup:                0.10 0.11
    vector:                   0.17 0.20
      density:                0.01 0.01
      evals:                  0.00 0.01
      extrap:                 0.00 0.02
      fock:                   0.10 0.10
        accum:                0.00 0.00
        ao_gmat:              0.00 0.02
          start thread:       0.00 0.01
          stop thread:        0.00 0.01
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.08 0.03
        sum:                  0.00 0.00
        symm:                 0.02 0.04
  input:                      0.17 0.18
    vector:                   0.04 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.03 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01

  End Time: Sat Apr  6 13:34:27 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2o_scfsto3gc2vopt.qci0000644001335200001440000000062110250460744023036 0ustar  cljanssuserstest_symmetry:
c2v c2 c1
test_basis:
STO-3G 6-311G**
method:
scf
followed:

fzv:

fixed:

test_method:
scf mp2
frequencies:
no
label:
water test series
socc:
auto
state:
1
optimize:
yes
docc:
auto
fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_calc:
energy opt
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_mp2006311gssc1frq.in0000644001335200001440000000345010250460744023336 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water test series
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
    hessian: (
      checkpoint = no
      restart = no
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
% vibrational frequency input
  freq: (
    molecule = $:molecule
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_mp2006311gssc1frq.out0000644001335200001440000015357310250460744023553 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:34:27 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 30
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.46641
  Minimum orthogonalization residual = 0.0188915

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2ofrq_mp2006311gssc1frq
    restart_file  = h2ofrq_mp2006311gssc1frq.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    9600 Bytes
  Total memory used per node:     262000 Bytes
  Memory required for one pass:   262000 Bytes
  Minimum memory required:        69040 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             7
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        The number of electrons in the projected density = 9.99139

  nuclear repulsion energy =    9.1571164588

                127194 integrals
  iter     1 energy =  -75.7283928106 delta = 9.87360e-02
                127292 integrals
  iter     2 energy =  -76.0314750633 delta = 3.60005e-02
                127291 integrals
  iter     3 energy =  -76.0437203673 delta = 6.49018e-03
                127292 integrals
  iter     4 energy =  -76.0452918417 delta = 2.49056e-03
                127291 integrals
  iter     5 energy =  -76.0456219144 delta = 9.38963e-04
                127291 integrals
  iter     6 energy =  -76.0456765911 delta = 5.91379e-04
                127292 integrals
  iter     7 energy =  -76.0456769437 delta = 3.76481e-05
                127292 integrals
  iter     8 energy =  -76.0456769851 delta = 1.26111e-05
                127291 integrals
  iter     9 energy =  -76.0456769889 delta = 3.98043e-06
                127292 integrals
  iter    10 energy =  -76.0456769891 delta = 9.59448e-07
                127291 integrals
  iter    11 energy =  -76.0456769891 delta = 1.56483e-07
                127292 integrals
  iter    12 energy =  -76.0456769891 delta = 3.11107e-08

  HOMO is     5   A =  -0.497601
  LUMO is     6   A =   0.150997

  total scf energy =  -76.0456769891

  Memory used for integral intermediates: 260598 Bytes
  Memory used for integral storage:       15748301 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.

  Largest first order coefficients (unique):
     1  -0.04510001  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03742631  4   A  4   A -> 10   A 10   A (+-+-)
     3  -0.03122608  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02685570  3   A  3   A ->  8   A  8   A (+-+-)
     5  -0.02629418  5   A  4   A -> 11   A 10   A (++++)
     6   0.02441203  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02404366  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02272080  3   A  3   A ->  9   A  9   A (+-+-)
     9  -0.02189394  4   A  4   A ->  8   A  8   A (+-+-)
    10   0.02150831  4   A  3   A -> 10   A 12   A (+-+-)

  RHF energy [au]:                    -76.045676989113
  MP2 correlation energy [au]:         -0.235997495436
  MP2 energy [au]:                    -76.281674484549

  Value of the MolecularEnergy:  -76.2816744845

  The external rank is 6
  Computing molecular hessian from 7 displacements:
  Starting at displacement: 0
  Hessian options: 
    displacement: 0.01 bohr
    gradient_accuracy: 1e-05 au
    eliminate_cubic_terms: yes
    only_totally_symmetric: no

  Beginning displacement 0:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.46641
  Minimum orthogonalization residual = 0.0188915

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1571164588

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.46641
  Minimum orthogonalization residual = 0.0188915
                127284 integrals
  iter     1 energy =  -76.0456771429 delta = 8.83363e-02
                127292 integrals
  iter     2 energy =  -76.0456769891 delta = 9.77695e-08
                127292 integrals
  iter     3 energy =  -76.0456769891 delta = 4.59918e-08
                127292 integrals
  iter     4 energy =  -76.0456769891 delta = 1.82757e-08

  HOMO is     5   A =  -0.497601
  LUMO is     6   A =   0.150997

  total scf energy =  -76.0456769891

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04510001  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03742631  4   A  4   A -> 10   A 10   A (+-+-)
     3   0.03122608  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02685570  3   A  3   A ->  8   A  8   A (+-+-)
     5   0.02629418  5   A  4   A -> 11   A 10   A (++++)
     6   0.02441203  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02404366  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02272079  3   A  3   A ->  9   A  9   A (+-+-)
     9  -0.02189394  4   A  4   A ->  8   A  8   A (+-+-)
    10  -0.02150831  4   A  3   A -> 10   A 12   A (+-+-)

  RHF energy [au]:                    -76.045676989113
  MP2 correlation energy [au]:         -0.235997493127
  MP2 energy [au]:                    -76.281674482240

  D1(MP2)                =   0.00904811
  S2 matrix 1-norm       =   0.00687929
  S2 matrix inf-norm     =   0.02363838
  S2 diagnostic          =   0.00441398

  Largest S2 values (unique determinants):
     1  -0.00464967  4   A ->  6   A
     2  -0.00422359  3   A -> 12   A
     3  -0.00419635  5   A -> 27   A
     4   0.00405114  3   A ->  7   A
     5   0.00395146  4   A -> 28   A
     6   0.00394674  3   A -> 18   A
     7   0.00370244  3   A -> 29   A
     8  -0.00346763  3   A -> 21   A
     9   0.00344737  2   A -> 10   A
    10   0.00320961  4   A -> 20   A

  D2(MP1) =   0.11035209

  CPHF: iter =  1 rms(P) = 0.0046752209 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021023860 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003315393 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000311555 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000068694 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010067 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000699 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000071 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000   0.0000000000  -0.0095481408
       2   H   0.0113551432  -0.0000000000   0.0047740704
       3   H  -0.0113551432  -0.0000000000   0.0047740704

  Beginning displacement 1:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.45684
  Minimum orthogonalization residual = 0.0191614

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1192817707

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.45684
  Minimum orthogonalization residual = 0.0191614
                127284 integrals
  iter     1 energy =  -76.0450966109 delta = 8.78957e-02
                127292 integrals
  iter     2 energy =  -76.0453023305 delta = 1.35968e-03
                127291 integrals
  iter     3 energy =  -76.0453065385 delta = 2.14683e-04
                127292 integrals
  iter     4 energy =  -76.0453068814 delta = 4.17072e-05
                127291 integrals
  iter     5 energy =  -76.0453069334 delta = 1.33578e-05
                127291 integrals
  iter     6 energy =  -76.0453069471 delta = 8.73804e-06
                127292 integrals
  iter     7 energy =  -76.0453069475 delta = 1.50104e-06
                127292 integrals
  iter     8 energy =  -76.0453069475 delta = 3.24187e-07
                127292 integrals
  iter     9 energy =  -76.0453069475 delta = 7.29632e-08
                127292 integrals
  iter    10 energy =  -76.0453069475 delta = 1.80255e-08

  HOMO is     5   A =  -0.497334
  LUMO is     6   A =   0.150421

  total scf energy =  -76.0453069475

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04513552  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03740846  4   A  4   A -> 10   A 10   A (+-+-)
     3  -0.03122672  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02701524  3   A  3   A ->  8   A  8   A (+-+-)
     5  -0.02628398  5   A  4   A -> 11   A 10   A (++++)
     6  -0.02440600  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02402687  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02283681  3   A  3   A ->  9   A  9   A (+-+-)
     9  -0.02189013  4   A  4   A ->  8   A  8   A (+-+-)
    10  -0.02146267  4   A  3   A -> 10   A 12   A (+-+-)

  RHF energy [au]:                    -76.045306947526
  MP2 correlation energy [au]:         -0.236256918273
  MP2 energy [au]:                    -76.281563865799

  D1(MP2)                =   0.00911973
  S2 matrix 1-norm       =   0.00693115
  S2 matrix inf-norm     =   0.02413758
  S2 diagnostic          =   0.00445220

  Largest S2 values (unique determinants):
     1  -0.00473791  4   A ->  6   A
     2   0.00430800  3   A -> 12   A
     3   0.00420189  5   A -> 27   A
     4  -0.00403105  3   A ->  7   A
     5  -0.00399997  3   A -> 18   A
     6   0.00396783  4   A -> 28   A
     7  -0.00372542  3   A -> 29   A
     8   0.00348851  2   A -> 10   A
     9  -0.00347300  3   A -> 21   A
    10   0.00320861  4   A -> 20   A

  D2(MP1) =   0.11075176

  CPHF: iter =  1 rms(P) = 0.0047426551 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021501236 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003395810 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000323078 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000071643 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010361 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000726 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000076 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0045860025  -0.0000000000  -0.0050243952
       2   H   0.0123349712   0.0000000000   0.0041574851
       3   H  -0.0169209737   0.0000000000   0.0008669100

  Beginning displacement 2:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.46927
  Minimum orthogonalization residual = 0.0188613

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1456463235

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.46927
  Minimum orthogonalization residual = 0.0188613
                127284 integrals
  iter     1 energy =  -76.0455326410 delta = 8.85148e-02
                127292 integrals
  iter     2 energy =  -76.0457014577 delta = 8.29651e-04
                127291 integrals
  iter     3 energy =  -76.0457043004 delta = 1.19962e-04
                127292 integrals
  iter     4 energy =  -76.0457044255 delta = 2.25061e-05
                127292 integrals
  iter     5 energy =  -76.0457044422 delta = 6.03316e-06
                127291 integrals
  iter     6 energy =  -76.0457044459 delta = 3.41715e-06
                127292 integrals
  iter     7 energy =  -76.0457044462 delta = 1.04960e-06
                127288 integrals
  iter     8 energy =  -76.0457044462 delta = 1.62044e-07
                127292 integrals
  iter     9 energy =  -76.0457044462 delta = 3.80706e-08
                127290 integrals
  iter    10 energy =  -76.0457044462 delta = 1.16446e-08

  HOMO is     5   A =  -0.497763
  LUMO is     6   A =   0.150683

  total scf energy =  -76.0457044462

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04510330  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03730082  4   A  4   A -> 10   A 10   A (+-+-)
     3   0.03116943  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02700568  3   A  3   A ->  8   A  8   A (+-+-)
     5   0.02623040  5   A  4   A -> 11   A 10   A (++++)
     6  -0.02443433  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02406003  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02255476  3   A  3   A ->  9   A  9   A (+-+-)
     9  -0.02195338  4   A  4   A ->  8   A  8   A (+-+-)
    10   0.02148653  4   A  3   A -> 10   A 12   A (+-+-)

  RHF energy [au]:                    -76.045704446210
  MP2 correlation energy [au]:         -0.236144185165
  MP2 energy [au]:                    -76.281848631375

  D1(MP2)                =   0.00909083
  S2 matrix 1-norm       =   0.00687367
  S2 matrix inf-norm     =   0.02377628
  S2 diagnostic          =   0.00443476

  Largest S2 values (unique determinants):
     1  -0.00468982  4   A ->  6   A
     2   0.00428148  3   A -> 12   A
     3  -0.00419704  5   A -> 27   A
     4  -0.00405297  3   A ->  7   A
     5  -0.00399162  3   A -> 18   A
     6   0.00395293  4   A -> 28   A
     7  -0.00371474  3   A -> 29   A
     8   0.00347113  2   A -> 10   A
     9   0.00346351  3   A -> 21   A
    10   0.00322615  4   A -> 20   A

  D2(MP1) =   0.11054610

  CPHF: iter =  1 rms(P) = 0.0046953748 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021256273 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003359027 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000319433 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000070518 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010241 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000714 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000072 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0008717709   0.0000000000  -0.0068183714
       2   H   0.0113150747  -0.0000000000   0.0037252938
       3   H  -0.0121868456  -0.0000000000   0.0030930775

  Beginning displacement 3:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.46147
  Minimum orthogonalization residual = 0.0190285

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1353518961

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.46147
  Minimum orthogonalization residual = 0.0190285
                127284 integrals
  iter     1 energy =  -76.0450942085 delta = 8.84675e-02
                127292 integrals
  iter     2 energy =  -76.0454372098 delta = 1.26195e-03
                127291 integrals
  iter     3 energy =  -76.0454434189 delta = 1.98118e-04
                127292 integrals
  iter     4 energy =  -76.0454438439 delta = 3.56953e-05
                127291 integrals
  iter     5 energy =  -76.0454438908 delta = 9.50823e-06
                127291 integrals
  iter     6 energy =  -76.0454439034 delta = 6.07055e-06
                127292 integrals
  iter     7 energy =  -76.0454439045 delta = 2.10116e-06
                127275 integrals
  iter     8 energy =  -76.0454439045 delta = 2.89262e-07
                127292 integrals
  iter     9 energy =  -76.0454439045 delta = 6.57709e-08
                127291 integrals
  iter    10 energy =  -76.0454439045 delta = 2.04662e-08

  HOMO is     5   A =  -0.497473
  LUMO is     6   A =   0.150640

  total scf energy =  -76.0454439045

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04511915  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03740048  4   A  4   A -> 10   A 10   A (+-+-)
     3  -0.03121873  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02689268  3   A  3   A ->  8   A  8   A (+-+-)
     5  -0.02628040  5   A  4   A -> 11   A 10   A (++++)
     6   0.02440948  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02403398  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02282677  3   A  3   A ->  9   A  9   A (+-+-)
     9  -0.02177262  4   A  4   A ->  8   A  8   A (+-+-)
    10   0.02147863  4   A  3   A -> 10   A 12   A (+-+-)

  RHF energy [au]:                    -76.045443904483
  MP2 correlation energy [au]:         -0.236154440786
  MP2 energy [au]:                    -76.281598345268

  D1(MP2)                =   0.00909828
  S2 matrix 1-norm       =   0.00690679
  S2 matrix inf-norm     =   0.02433537
  S2 diagnostic          =   0.00443730

  Largest S2 values (unique determinants):
     1  -0.00470168  4   A ->  6   A
     2  -0.00427563  3   A -> 12   A
     3   0.00419942  5   A -> 27   A
     4  -0.00404026  3   A ->  7   A
     5  -0.00397525  3   A -> 18   A
     6  -0.00396068  4   A -> 28   A
     7   0.00371576  3   A -> 29   A
     8   0.00347185  2   A -> 10   A
     9   0.00347027  3   A -> 21   A
    10  -0.00321091  4   A -> 20   A

  D2(MP1) =   0.11061893

  CPHF: iter =  1 rms(P) = 0.0047144565 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021317423 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003364929 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000318898 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000070563 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010264 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000727 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000079 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0084576866  -0.0000000000  -0.0068731172
       2   H   0.0173748923  -0.0000000000   0.0003974965
       3   H  -0.0089172057   0.0000000000   0.0064756208

  Beginning displacement 4:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.47601
  Minimum orthogonalization residual = 0.0186197

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1953923585

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.47601
  Minimum orthogonalization residual = 0.0186197
                127284 integrals
  iter     1 energy =  -76.0455425573 delta = 8.91711e-02
                127292 integrals
  iter     2 energy =  -76.0459455211 delta = 2.18674e-03
                127290 integrals
  iter     3 energy =  -76.0459540687 delta = 3.36711e-04
                127292 integrals
  iter     4 energy =  -76.0459547541 delta = 6.39695e-05
                127291 integrals
  iter     5 energy =  -76.0459548537 delta = 1.98260e-05
                127291 integrals
  iter     6 energy =  -76.0459548802 delta = 1.28556e-05
                127292 integrals
  iter     7 energy =  -76.0459548809 delta = 2.03415e-06
                127291 integrals
  iter     8 energy =  -76.0459548810 delta = 4.62482e-07
                127292 integrals
  iter     9 energy =  -76.0459548810 delta = 6.96337e-08
                127292 integrals
  iter    10 energy =  -76.0459548810 delta = 1.96042e-08

  HOMO is     5   A =  -0.497876
  LUMO is     6   A =   0.151561

  total scf energy =  -76.0459548810

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04506310  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03744101  4   A  4   A -> 10   A 10   A (+-+-)
     3   0.03122334  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02664236  3   A  3   A ->  8   A  8   A (+-+-)
     5   0.02630261  5   A  4   A -> 11   A 10   A (++++)
     6  -0.02441634  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02405886  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02264850  3   A  3   A ->  9   A  9   A (+-+-)
     9  -0.02179281  4   A  4   A ->  8   A  8   A (+-+-)
    10   0.02155137  4   A  3   A -> 10   A 12   A (+-+-)

  RHF energy [au]:                    -76.045954880974
  MP2 correlation energy [au]:         -0.235738848354
  MP2 energy [au]:                    -76.281693729327

  D1(MP2)                =   0.00898205
  S2 matrix 1-norm       =   0.00682887
  S2 matrix inf-norm     =   0.02381119
  S2 diagnostic          =   0.00437650

  Largest S2 values (unique determinants):
     1   0.00456165  4   A ->  6   A
     2  -0.00419068  5   A -> 27   A
     3   0.00413945  3   A -> 12   A
     4   0.00407101  3   A ->  7   A
     5  -0.00393517  4   A -> 28   A
     6   0.00388870  3   A -> 18   A
     7  -0.00367892  3   A -> 29   A
     8   0.00346336  3   A -> 21   A
     9  -0.00340562  2   A -> 10   A
    10  -0.00321004  4   A -> 20   A

  D2(MP1) =   0.10997483

  CPHF: iter =  1 rms(P) = 0.0046085781 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0020560811 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003236652 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000300605 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000065860 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000009790 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000682 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000070 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0048449007  -0.0000000000  -0.0142636594
       2   H   0.0103657394   0.0000000000   0.0053898886
       3   H  -0.0055208387   0.0000000000   0.0088737708

  Beginning displacement 5:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.46352
  Minimum orthogonalization residual = 0.0189296

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1683344701

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.46352
  Minimum orthogonalization residual = 0.0189296
                127284 integrals
  iter     1 energy =  -76.0454432851 delta = 8.81667e-02
                127292 integrals
  iter     2 energy =  -76.0456168718 delta = 8.35590e-04
                127291 integrals
  iter     3 energy =  -76.0456197658 delta = 1.21451e-04
                127292 integrals
  iter     4 energy =  -76.0456198940 delta = 2.30006e-05
                127292 integrals
  iter     5 energy =  -76.0456199127 delta = 6.38930e-06
                127291 integrals
  iter     6 energy =  -76.0456199165 delta = 3.48632e-06
                127292 integrals
  iter     7 energy =  -76.0456199168 delta = 1.07259e-06
                127290 integrals
  iter     8 energy =  -76.0456199168 delta = 1.71946e-07
                127292 integrals
  iter     9 energy =  -76.0456199168 delta = 3.97637e-08
                127291 integrals
  iter    10 energy =  -76.0456199168 delta = 1.20456e-08

  HOMO is     5   A =  -0.497436
  LUMO is     6   A =   0.151304

  total scf energy =  -76.0456199168

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04509700  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03755024  4   A  4   A -> 10   A 10   A (+-+-)
     3   0.03128239  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02670389  3   A  3   A ->  8   A  8   A (+-+-)
     5   0.02635725  5   A  4   A -> 11   A 10   A (++++)
     6  -0.02438975  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02402760  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02288571  3   A  3   A ->  9   A  9   A (+-+-)
     9  -0.02182882  4   A  4   A ->  8   A  8   A (+-+-)
    10   0.02152952  4   A  3   A -> 10   A 12   A (+-+-)

  RHF energy [au]:                    -76.045619916795
  MP2 correlation energy [au]:         -0.235855344790
  MP2 energy [au]:                    -76.281475261585

  D1(MP2)                =   0.00900681
  S2 matrix 1-norm       =   0.00688518
  S2 matrix inf-norm     =   0.02363065
  S2 diagnostic          =   0.00439377

  Largest S2 values (unique determinants):
     1   0.00460974  4   A ->  6   A
     2   0.00419571  5   A -> 27   A
     3   0.00416637  3   A -> 12   A
     4  -0.00404985  3   A ->  7   A
     5  -0.00395025  4   A -> 28   A
     6   0.00390102  3   A -> 18   A
     7   0.00369039  3   A -> 29   A
     8  -0.00347245  3   A -> 21   A
     9   0.00342369  2   A -> 10   A
    10  -0.00319133  4   A -> 20   A

  D2(MP1) =   0.11016304

  CPHF: iter =  1 rms(P) = 0.0046552590 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0020794367 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003272539 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000304035 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000066929 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000009898 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000685 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000069 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0008979628  -0.0000000000  -0.0122416517
       2   H   0.0114036560  -0.0000000000   0.0058014355
       3   H  -0.0105056932   0.0000000000   0.0064402163

  Beginning displacement 6:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.47138
  Minimum orthogonalization residual = 0.0187386

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1794144756

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.47138
  Minimum orthogonalization residual = 0.0187386
                127284 integrals
  iter     1 energy =  -76.0454324799 delta = 8.82598e-02
                127292 integrals
  iter     2 energy =  -76.0457827083 delta = 1.27710e-03
                127291 integrals
  iter     3 energy =  -76.0457889397 delta = 1.99130e-04
                127292 integrals
  iter     4 energy =  -76.0457893611 delta = 3.51651e-05
                127291 integrals
  iter     5 energy =  -76.0457894093 delta = 1.06016e-05
                127290 integrals
  iter     6 energy =  -76.0457894170 delta = 4.68585e-06
                127292 integrals
  iter     7 energy =  -76.0457894178 delta = 1.78387e-06
                127254 integrals
  iter     8 energy =  -76.0457894178 delta = 2.88054e-07
                127292 integrals
  iter     9 energy =  -76.0457894178 delta = 6.65231e-08
                127291 integrals
  iter    10 energy =  -76.0457894178 delta = 2.02186e-08

  HOMO is     5   A =  -0.497737
  LUMO is     6   A =   0.151329

  total scf energy =  -76.0457894178

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04507880  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03744410  4   A  4   A -> 10   A 10   A (+-+-)
     3  -0.03122856  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02665520  3   A  3   A ->  8   A  8   A (+-+-)
     5  -0.02630372  5   A  4   A -> 11   A 10   A (++++)
     6  -0.02441062  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02404828  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02275974  3   A  3   A ->  9   A  9   A (+-+-)
     9  -0.02168578  4   A  4   A ->  8   A  8   A (+-+-)
    10  -0.02153179  4   A  3   A -> 10   A 12   A (+-+-)

  RHF energy [au]:                    -76.045789417823
  MP2 correlation energy [au]:         -0.235840699592
  MP2 energy [au]:                    -76.281630117416

  D1(MP2)                =   0.00901376
  S2 matrix 1-norm       =   0.00685325
  S2 matrix inf-norm     =   0.02414539
  S2 diagnostic          =   0.00439159

  Largest S2 values (unique determinants):
     1   0.00459682  4   A ->  6   A
     2   0.00419313  5   A -> 27   A
     3   0.00417140  3   A -> 12   A
     4   0.00406182  3   A ->  7   A
     5   0.00394249  4   A -> 28   A
     6   0.00390492  3   A -> 18   A
     7  -0.00368776  3   A -> 29   A
     8  -0.00346593  3   A -> 21   A
     9   0.00342152  2   A -> 10   A
    10  -0.00320807  4   A -> 20   A

  D2(MP1) =   0.11015360

  CPHF: iter =  1 rms(P) = 0.0046368205 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0020754356 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003268823 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000305008 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000067024 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000009916 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000700 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000076 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0087427895  -0.0000000000  -0.0124986126
       2   H   0.0050267493   0.0000000000   0.0093883103
       3   H  -0.0137695389   0.0000000000   0.0031103023
  The external rank is 6

  Frequencies (cm-1; negative is imaginary):
  A
     1  3987.75
     2  3839.08
     3  1583.82

  THERMODYNAMIC ANALYSIS:

  Contributions to the nonelectronic enthalpy at 298.15 K:
                     kJ/mol       kcal/mol
    E0vib        =   56.2882      13.4532
    Evib(T)      =    0.0091       0.0022
    Erot(T)      =    3.7185       0.8887
    Etrans(T)    =    3.7185       0.8887
    PV(T)        =    2.4790       0.5925
    Total nonelectronic enthalpy:
    H_nonel(T)   =   66.2132      15.8253

  Contributions to the entropy at 298.15 K and 1.0 atm:
                     J/(mol*K)    cal/(mol*K)
    S_trans(T,P) =  144.8020      34.6085
    S_rot(T)     =   49.3405      11.7927
    S_vib(T)     =    0.0345       0.0082
    S_el         =    0.0000       0.0000
    Total entropy:
    S_total(T,P) =  194.1769      46.4094
  
  Various data used for thermodynamic analysis:
  
  Nonlinear molecule
  Principal moments of inertia (amu*angstrom^2): 0.54952, 1.23885, 1.78837
  Point group: c1
  Order of point group: 1
  Rotational symmetry number: 1
  Rotational temperatures (K): 44.1373, 19.5780, 13.5622
  Electronic degeneracy: 1

  MBPT2:
    Function Parameters:
      value_accuracy    = 4.049466e-07 (1.000000e-06)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04) (computed)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990     0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 4.049466e-09 (1.000000e-08)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c1
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3693729440]
             2     H [    0.7839758990     0.0000000000    -0.1846864720]
             3     H [   -0.7839758990     0.0000000000    -0.1846864720]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 30
        nshell = 13
        nprim  = 24
        name = "6-311G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 5 ]


  The following keywords in "h2ofrq_mp2006311gssc1frq.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                        CPU  Wall
mpqc:                                  9.33 10.13
  calc:                                0.53  0.57
    mp2-mem:                           0.53  0.57
      mp2 passes:                      0.20  0.19
        3. q.t.:                       0.01  0.01
        4. q.t.:                       0.00  0.00
        compute ecorr:                 0.01  0.00
        divide (ia|jb)'s:              0.00  0.00
        erep+1.qt+2.qt:                0.18  0.18
      vector:                          0.31  0.35
        density:                       0.00  0.00
        evals:                         0.02  0.02
        extrap:                        0.02  0.02
        fock:                          0.22  0.24
          accum:                       0.00  0.00
          ao_gmat:                     0.21  0.23
            start thread:              0.21  0.21
            stop thread:               0.00  0.03
          init pmax:                   0.00  0.00
          local data:                  0.01  0.00
          setup:                       0.00  0.00
          sum:                         0.00  0.00
          symm:                        0.00  0.00
        vector:                        0.02  0.02
          density:                     0.00  0.00
          evals:                       0.00  0.00
          extrap:                      0.00  0.00
          fock:                        0.01  0.01
            accum:                     0.00  0.00
            ao_gmat:                   0.01  0.01
              start thread:            0.01  0.00
              stop thread:             0.00  0.00
            init pmax:                 0.00  0.00
            local data:                0.00  0.00
            setup:                     0.00  0.00
            sum:                       0.00  0.00
            symm:                      0.00  0.00
  hessian:                             8.63  9.37
    mp2-mem:                           8.58  9.34
      Laj:                             0.55  0.66
        make_gmat for Laj:             0.49  0.60
          gmat:                        0.49  0.60
      Pab and Wab:                     0.00  0.00
      Pkj and Wkj:                     0.16  0.18
        make_gmat for Wkj:             0.08  0.10
          gmat:                        0.08  0.10
      cphf:                            0.80  0.87
        gmat:                          0.73  0.80
      hcore contrib.:                  0.14  0.14
      mp2 passes:                      3.19  3.29
        1. q.b.t.:                     0.04  0.04
        2. q.b.t.:                     0.03  0.03
        3. q.t.:                       0.04  0.04
        3.qbt+4.qbt+non-sep contrib.:  1.64  1.70
        4. q.t.:                       0.03  0.03
        Pab and Wab:                   0.11  0.11
        Pkj and Wkj:                   0.02  0.03
        Waj and Laj:                   0.03  0.02
        compute ecorr:                 0.02  0.01
        divide (ia|jb)'s:              0.01  0.01
        erep+1.qt+2.qt:                1.22  1.26
      overlap contrib.:                0.03  0.04
      sep 2PDM contrib.:               1.05  1.37
      vector:                          1.75  1.88
        density:                       0.01  0.03
        evals:                         0.11  0.11
        extrap:                        0.13  0.11
        fock:                          1.31  1.40
          accum:                       0.00  0.00
          ao_gmat:                     1.22  1.34
            start thread:              1.20  1.19
            stop thread:               0.01  0.15
          init pmax:                   0.00  0.00
          local data:                  0.04  0.02
          setup:                       0.00  0.00
          sum:                         0.00  0.00
          symm:                        0.03  0.02
  input:                               0.15  0.17

  End Time: Sat Apr  6 13:34:37 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_mp2006311gssc1frq.qci0000644001335200001440000000062310250460744023503 0ustar  cljanssuserstest_symmetry:
c1 c2v
test_basis:
STO-3G 6-311G**
method:
mp2
followed:

fzv:
0
fixed:

test_method:
scf mp2
frequencies:
yes
label:
water test series
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:
0
molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_calc:
freq optfreq
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_mp2006311gssc1optfrq.in0000644001335200001440000000345110250460744024062 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water test series
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
    hessian: (
      checkpoint = no
      restart = no
    )
  )
  optimize = yes
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
% vibrational frequency input
  freq: (
    molecule = $:molecule
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_mp2006311gssc1optfrq.out0000644001335200001440000024256510250460744024276 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:34:37 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 30
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.46641
  Minimum orthogonalization residual = 0.0188915

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2ofrq_mp2006311gssc1optfrq
    restart_file  = h2ofrq_mp2006311gssc1optfrq.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             7
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        The number of electrons in the projected density = 9.99139

  nuclear repulsion energy =    9.1571164588

                127194 integrals
  iter     1 energy =  -75.7283928106 delta = 9.87360e-02
                127292 integrals
  iter     2 energy =  -76.0314750633 delta = 3.60005e-02
                127291 integrals
  iter     3 energy =  -76.0437203673 delta = 6.49018e-03
                127292 integrals
  iter     4 energy =  -76.0452918417 delta = 2.49056e-03
                127291 integrals
  iter     5 energy =  -76.0456219144 delta = 9.38963e-04
                127291 integrals
  iter     6 energy =  -76.0456765911 delta = 5.91379e-04
                127292 integrals
  iter     7 energy =  -76.0456769437 delta = 3.76481e-05
                127292 integrals
  iter     8 energy =  -76.0456769851 delta = 1.26111e-05
                127291 integrals
  iter     9 energy =  -76.0456769889 delta = 3.98043e-06
                127292 integrals
  iter    10 energy =  -76.0456769891 delta = 9.59448e-07
                127291 integrals
  iter    11 energy =  -76.0456769891 delta = 1.56483e-07
                127292 integrals
  iter    12 energy =  -76.0456769891 delta = 3.11107e-08

  HOMO is     5   A =  -0.497601
  LUMO is     6   A =   0.150997

  total scf energy =  -76.0456769891

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04510001  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03742631  4   A  4   A -> 10   A 10   A (+-+-)
     3  -0.03122608  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02685570  3   A  3   A ->  8   A  8   A (+-+-)
     5  -0.02629418  5   A  4   A -> 11   A 10   A (++++)
     6   0.02441203  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02404366  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02272080  3   A  3   A ->  9   A  9   A (+-+-)
     9  -0.02189394  4   A  4   A ->  8   A  8   A (+-+-)
    10   0.02150831  4   A  3   A -> 10   A 12   A (+-+-)

  RHF energy [au]:                    -76.045676989113
  MP2 correlation energy [au]:         -0.235997495436
  MP2 energy [au]:                    -76.281674484549

  D1(MP2)                =   0.00904811
  S2 matrix 1-norm       =   0.00687928
  S2 matrix inf-norm     =   0.02363838
  S2 diagnostic          =   0.00441398

  Largest S2 values (unique determinants):
     1   0.00464967  4   A ->  6   A
     2  -0.00422359  3   A -> 12   A
     3  -0.00419635  5   A -> 27   A
     4  -0.00405114  3   A ->  7   A
     5  -0.00395146  4   A -> 28   A
     6   0.00394674  3   A -> 18   A
     7   0.00370244  3   A -> 29   A
     8   0.00346762  3   A -> 21   A
     9   0.00344737  2   A -> 10   A
    10   0.00320962  4   A -> 20   A

  D2(MP1) =   0.11035210

  CPHF: iter =  1 rms(P) = 0.0046752203 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021023852 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003315392 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000311555 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000068694 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010067 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000699 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000071 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000   0.0000000000  -0.0095482353
       2   H   0.0113551286  -0.0000000000   0.0047741176
       3   H  -0.0113551286  -0.0000000000   0.0047741176

  Max Gradient     :   0.0113551286   0.0001000000  no
  Max Displacement :   0.0520178723   0.0001000000  no
  Gradient*Displace:   0.0015664227   0.0001000000  no

  taking step of size 0.074647

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.3836008722]
       2     H [    0.7564492244     0.0000000000    -0.1918004361]
       3     H [   -0.7564492244     0.0000000000    -0.1918004361]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.53153
  Minimum orthogonalization residual = 0.0175865

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.2582782162

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.53153
  Minimum orthogonalization residual = 0.0175865
                127284 integrals
  iter     1 energy =  -76.0423840211 delta = 8.84346e-02
                127292 integrals
  iter     2 energy =  -76.0467389405 delta = 4.69765e-03
                127291 integrals
  iter     3 energy =  -76.0468144602 delta = 7.25213e-04
                127292 integrals
  iter     4 energy =  -76.0468157658 delta = 1.17968e-04
                127291 integrals
  iter     5 energy =  -76.0468158851 delta = 1.87739e-05
                127292 integrals
  iter     6 energy =  -76.0468159067 delta = 1.09679e-05
                127292 integrals
  iter     7 energy =  -76.0468159090 delta = 3.39824e-06
                127292 integrals
  iter     8 energy =  -76.0468159092 delta = 7.77786e-07
                127292 integrals
  iter     9 energy =  -76.0468159092 delta = 1.71280e-07
                127292 integrals
  iter    10 energy =  -76.0468159092 delta = 3.29646e-08

  HOMO is     5   A =  -0.499913
  LUMO is     6   A =   0.151400

  total scf energy =  -76.0468159092

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04495097  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03663033  4   A  4   A -> 10   A 10   A (+-+-)
     3   0.03082621  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02700905  3   A  3   A ->  8   A  8   A (+-+-)
     5   0.02589942  5   A  4   A -> 11   A 10   A (++++)
     6  -0.02457960  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02423428  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02205626  4   A  4   A ->  8   A  8   A (+-+-)
     9   0.02155043  4   A  3   A -> 10   A 12   A (+-+-)
    10  -0.02108714  3   A  3   A ->  9   A  9   A (+-+-)

  RHF energy [au]:                    -76.046815909163
  MP2 correlation energy [au]:         -0.235811409263
  MP2 energy [au]:                    -76.282627318426

  D1(MP2)                =   0.00902217
  S2 matrix 1-norm       =   0.00661720
  S2 matrix inf-norm     =   0.02340045
  S2 diagnostic          =   0.00438122

  Largest S2 values (unique determinants):
     1   0.00451884  4   A ->  6   A
     2   0.00421331  3   A -> 12   A
     3  -0.00417527  5   A -> 27   A
     4   0.00416223  3   A ->  7   A
     5  -0.00398115  3   A -> 18   A
     6   0.00388610  4   A -> 28   A
     7  -0.00367833  3   A -> 29   A
     8   0.00341570  3   A -> 21   A
     9   0.00341117  2   A -> 10   A
    10  -0.00331722  4   A -> 20   A

  D2(MP1) =   0.10986932

  CPHF: iter =  1 rms(P) = 0.0044933006 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0020397300 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003248365 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000315169 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000067576 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000009890 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000698 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000067 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000  -0.0135261764
       2   H  -0.0019928638  -0.0000000000   0.0067630882
       3   H   0.0019928638   0.0000000000   0.0067630882

  Max Gradient     :   0.0135261764   0.0001000000  no
  Max Displacement :   0.0330084738   0.0001000000  no
  Gradient*Displace:   0.0005857168   0.0001000000  no

  taking step of size 0.060935

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.4010682055]
       2     H [    0.7452965974     0.0000000000    -0.2005341028]
       3     H [   -0.7452965974     0.0000000000    -0.2005341028]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54656
  Minimum orthogonalization residual = 0.0177267

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1948345716

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54656
  Minimum orthogonalization residual = 0.0177267
                127291 integrals
  iter     1 energy =  -76.0431960778 delta = 8.70347e-02
                127292 integrals
  iter     2 energy =  -76.0461457466 delta = 6.29528e-03
                127292 integrals
  iter     3 energy =  -76.0462141682 delta = 1.11135e-03
                127292 integrals
  iter     4 energy =  -76.0462171070 delta = 1.51989e-04
                127292 integrals
  iter     5 energy =  -76.0462175215 delta = 4.78859e-05
                127292 integrals
  iter     6 energy =  -76.0462176216 delta = 2.34829e-05
                127292 integrals
  iter     7 energy =  -76.0462176277 delta = 5.67434e-06
                127292 integrals
  iter     8 energy =  -76.0462176279 delta = 8.88623e-07
                127292 integrals
  iter     9 energy =  -76.0462176279 delta = 1.02550e-07
                127292 integrals
  iter    10 energy =  -76.0462176279 delta = 1.89010e-08

  HOMO is     5   A =  -0.500598
  LUMO is     6   A =   0.149626

  total scf energy =  -76.0462176279

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04497848  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03593428  4   A  4   A -> 10   A 10   A (+-+-)
     3  -0.03052531  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02777706  3   A  3   A ->  8   A  8   A (+-+-)
     5  -0.02555396  5   A  4   A -> 11   A 10   A (++++)
     6   0.02469724  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02433789  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02230554  4   A  4   A ->  8   A  8   A (+-+-)
     9   0.02142438  4   A  3   A -> 10   A 12   A (+-+-)
    10  -0.02109062  5   A  3   A -> 12   A 11   A (++++)

  RHF energy [au]:                    -76.046217627884
  MP2 correlation energy [au]:         -0.236675212757
  MP2 energy [au]:                    -76.282892840641

  D1(MP2)                =   0.00926878
  S2 matrix 1-norm       =   0.00659134
  S2 matrix inf-norm     =   0.02379199
  S2 diagnostic          =   0.00449848

  Largest S2 values (unique determinants):
     1   0.00472224  4   A ->  6   A
     2  -0.00450655  3   A -> 12   A
     3   0.00420068  3   A ->  7   A
     4  -0.00418088  5   A -> 27   A
     5  -0.00417744  3   A -> 18   A
     6   0.00390041  4   A -> 28   A
     7   0.00374821  3   A -> 29   A
     8  -0.00352942  2   A -> 10   A
     9  -0.00340568  3   A -> 21   A
    10  -0.00333867  4   A -> 20   A

  D2(MP1) =   0.11093323

  CPHF: iter =  1 rms(P) = 0.0045846623 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021512225 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003484117 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000364364 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000077625 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010837 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000786 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000076 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000  -0.0000000000   0.0012745544
       2   H   0.0000086087  -0.0000000000  -0.0006372772
       3   H  -0.0000086087   0.0000000000  -0.0006372772

  Max Gradient     :   0.0012745544   0.0001000000  no
  Max Displacement :   0.0032293462   0.0001000000  no
  Gradient*Displace:   0.0000061298   0.0001000000  yes

  taking step of size 0.006128

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.3993593090]
       2     H [    0.7466550391     0.0000000000    -0.1996796545]
       3     H [   -0.7466550391     0.0000000000    -0.1996796545]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54437
  Minimum orthogonalization residual = 0.0177201

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1992563040

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54437
  Minimum orthogonalization residual = 0.0177201
                127291 integrals
  iter     1 energy =  -76.0462692830 delta = 8.91056e-02
                127292 integrals
  iter     2 energy =  -76.0462985526 delta = 6.27960e-04
                127292 integrals
  iter     3 energy =  -76.0462992096 delta = 1.05758e-04
                127292 integrals
  iter     4 energy =  -76.0462992346 delta = 1.46269e-05
                127292 integrals
  iter     5 energy =  -76.0462992379 delta = 4.96139e-06
                127292 integrals
  iter     6 energy =  -76.0462992382 delta = 1.01470e-06
                127292 integrals
  iter     7 energy =  -76.0462992382 delta = 4.06713e-07
                127292 integrals
  iter     8 energy =  -76.0462992382 delta = 8.95172e-08
                127292 integrals
  iter     9 energy =  -76.0462992382 delta = 1.04104e-08

  HOMO is     5   A =  -0.500511
  LUMO is     6   A =   0.149785

  total scf energy =  -76.0462992382

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04497774  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03600874  4   A  4   A -> 10   A 10   A (+-+-)
     3  -0.03055788  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02770846  3   A  3   A ->  8   A  8   A (+-+-)
     5  -0.02559066  5   A  4   A -> 11   A 10   A (++++)
     6   0.02468448  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02432534  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02228377  4   A  4   A ->  8   A  8   A (+-+-)
     9   0.02143558  4   A  3   A -> 10   A 12   A (+-+-)
    10  -0.02108019  5   A  3   A -> 12   A 11   A (++++)

  RHF energy [au]:                    -76.046299238217
  MP2 correlation energy [au]:         -0.236596606826
  MP2 energy [au]:                    -76.282895845043

  D1(MP2)                =   0.00924579
  S2 matrix 1-norm       =   0.00659735
  S2 matrix inf-norm     =   0.02376072
  S2 diagnostic          =   0.00448793

  Largest S2 values (unique determinants):
     1  -0.00470607  4   A ->  6   A
     2  -0.00448074  3   A -> 12   A
     3   0.00419442  3   A ->  7   A
     4   0.00418059  5   A -> 27   A
     5  -0.00416135  3   A -> 18   A
     6  -0.00389972  4   A -> 28   A
     7  -0.00374211  3   A -> 29   A
     8   0.00351959  2   A -> 10   A
     9  -0.00340658  3   A -> 21   A
    10   0.00333852  4   A -> 20   A

  D2(MP1) =   0.11084203

  CPHF: iter =  1 rms(P) = 0.0045792957 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021424069 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003463418 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000359482 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000076703 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010751 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000778 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000075 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000  -0.0000000000   0.0000091473
       2   H   0.0000307882  -0.0000000000  -0.0000045736
       3   H  -0.0000307882   0.0000000000  -0.0000045736

  Max Gradient     :   0.0000307882   0.0001000000  yes
  Max Displacement :   0.0001209411   0.0001000000  no
  Gradient*Displace:   0.0000000067   0.0001000000  yes

  taking step of size 0.000168

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.3993894871]
       2     H [    0.7465910399     0.0000000000    -0.1996947435]
       3     H [   -0.7465910399     0.0000000000    -0.1996947435]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54452
  Minimum orthogonalization residual = 0.0177179

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1994861599

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54452
  Minimum orthogonalization residual = 0.0177179
                127291 integrals
  iter     1 energy =  -76.0462992493 delta = 8.88940e-02
                127292 integrals
  iter     2 energy =  -76.0462994569 delta = 1.06740e-05
                127292 integrals
  iter     3 energy =  -76.0462994573 delta = 1.63564e-06
                127292 integrals
  iter     4 energy =  -76.0462994573 delta = 2.86811e-07
                127292 integrals
  iter     5 energy =  -76.0462994573 delta = 5.40531e-08
                127292 integrals
  iter     6 energy =  -76.0462994573 delta = 2.87867e-08

  HOMO is     5   A =  -0.500516
  LUMO is     6   A =   0.149785

  total scf energy =  -76.0462994573

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04497741  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03600678  4   A  4   A -> 10   A 10   A (+-+-)
     3  -0.03055692  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02770880  3   A  3   A ->  8   A  8   A (+-+-)
     5  -0.02558971  5   A  4   A -> 11   A 10   A (++++)
     6  -0.02468486  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02432583  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02228397  4   A  4   A ->  8   A  8   A (+-+-)
     9  -0.02143561  4   A  3   A -> 10   A 12   A (+-+-)
    10   0.02108051  5   A  3   A -> 12   A 11   A (++++)

  RHF energy [au]:                    -76.046299457311
  MP2 correlation energy [au]:         -0.236596390532
  MP2 energy [au]:                    -76.282895847843

  D1(MP2)                =   0.00924578
  S2 matrix 1-norm       =   0.00659679
  S2 matrix inf-norm     =   0.02376013
  S2 diagnostic          =   0.00448787

  Largest S2 values (unique determinants):
     1   0.00470577  4   A ->  6   A
     2   0.00448067  3   A -> 12   A
     3  -0.00419474  3   A ->  7   A
     4  -0.00418055  5   A -> 27   A
     5  -0.00416133  3   A -> 18   A
     6   0.00389958  4   A -> 28   A
     7   0.00374206  3   A -> 29   A
     8  -0.00351949  2   A -> 10   A
     9  -0.00340647  3   A -> 21   A
    10  -0.00333864  4   A -> 20   A

  D2(MP1) =   0.11084103

  CPHF: iter =  1 rms(P) = 0.0045788397 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021422380 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003463289 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000359508 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000076701 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010751 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000778 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000075 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000  -0.0000000000  -0.0000010795
       2   H  -0.0000009119   0.0000000000   0.0000005398
       3   H   0.0000009119   0.0000000000   0.0000005398

  Max Gradient     :   0.0000010795   0.0001000000  yes
  Max Displacement :   0.0000019382   0.0001000000  yes
  Gradient*Displace:   0.0000000000   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -76.2828958478

  The external rank is 6
  Computing molecular hessian from 7 displacements:
  Starting at displacement: 0
  Hessian options: 
    displacement: 0.01 bohr
    gradient_accuracy: 1e-05 au
    eliminate_cubic_terms: yes
    only_totally_symmetric: no

  Beginning displacement 0:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54452
  Minimum orthogonalization residual = 0.0177179

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1994861599

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54452
  Minimum orthogonalization residual = 0.0177179
                127291 integrals
  iter     1 energy =  -76.0462992726 delta = 8.88949e-02
                127292 integrals
  iter     2 energy =  -76.0462994573 delta = 5.87550e-08
                127292 integrals
  iter     3 energy =  -76.0462994573 delta = 2.76826e-08
                127292 integrals
  iter     4 energy =  -76.0462994573 delta = 3.24535e-08

  HOMO is     5   A =  -0.500516
  LUMO is     6   A =   0.149785

  total scf energy =  -76.0462994573

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04497741  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03600678  4   A  4   A -> 10   A 10   A (+-+-)
     3   0.03055692  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02770880  3   A  3   A ->  8   A  8   A (+-+-)
     5   0.02558971  5   A  4   A -> 11   A 10   A (++++)
     6   0.02468486  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02432583  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02228397  4   A  4   A ->  8   A  8   A (+-+-)
     9  -0.02143561  4   A  3   A -> 10   A 12   A (+-+-)
    10  -0.02108052  5   A  3   A -> 12   A 11   A (++++)

  RHF energy [au]:                    -76.046299457311
  MP2 correlation energy [au]:         -0.236596390698
  MP2 energy [au]:                    -76.282895848009

  D1(MP2)                =   0.00924578
  S2 matrix 1-norm       =   0.00659679
  S2 matrix inf-norm     =   0.02376013
  S2 diagnostic          =   0.00448787

  Largest S2 values (unique determinants):
     1   0.00470577  4   A ->  6   A
     2   0.00448067  3   A -> 12   A
     3   0.00419474  3   A ->  7   A
     4   0.00418055  5   A -> 27   A
     5   0.00416133  3   A -> 18   A
     6  -0.00389958  4   A -> 28   A
     7  -0.00374206  3   A -> 29   A
     8   0.00351949  2   A -> 10   A
     9  -0.00340647  3   A -> 21   A
    10  -0.00333864  4   A -> 20   A

  D2(MP1) =   0.11084103

  CPHF: iter =  1 rms(P) = 0.0045788400 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021422378 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003463289 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000359508 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000076701 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010751 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000778 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000075 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000  -0.0000010796
       2   H  -0.0000009080  -0.0000000000   0.0000005398
       3   H   0.0000009080  -0.0000000000   0.0000005398

  Beginning displacement 1:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.53372
  Minimum orthogonalization residual = 0.0179615

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1652196399

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.53372
  Minimum orthogonalization residual = 0.0179615
                127284 integrals
  iter     1 energy =  -76.0459188137 delta = 8.85232e-02
                127292 integrals
  iter     2 energy =  -76.0460574985 delta = 1.02483e-03
                127290 integrals
  iter     3 energy =  -76.0460601286 delta = 1.58038e-04
                127292 integrals
  iter     4 energy =  -76.0460603200 delta = 3.00284e-05
                127291 integrals
  iter     5 energy =  -76.0460603510 delta = 1.00185e-05
                127290 integrals
  iter     6 energy =  -76.0460603584 delta = 6.10719e-06
                127292 integrals
  iter     7 energy =  -76.0460603587 delta = 1.05894e-06
                127291 integrals
  iter     8 energy =  -76.0460603587 delta = 2.08079e-07
                127292 integrals
  iter     9 energy =  -76.0460603587 delta = 5.02690e-08
                127292 integrals
  iter    10 energy =  -76.0460603587 delta = 1.38497e-08

  HOMO is     5   A =  -0.500207
  LUMO is     6   A =   0.149364

  total scf energy =  -76.0460603587

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04501318  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03603615  4   A  4   A -> 10   A 10   A (+-+-)
     3  -0.03057983  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02783102  3   A  3   A ->  8   A  8   A (+-+-)
     5  -0.02560215  5   A  4   A -> 11   A 10   A (++++)
     6   0.02467483  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02430365  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02231557  4   A  4   A ->  8   A  8   A (+-+-)
     9   0.02140475  4   A  3   A -> 10   A 12   A (+-+-)
    10  -0.02107431  5   A  3   A -> 11   A  7   A (+-+-)

  RHF energy [au]:                    -76.046060358680
  MP2 correlation energy [au]:         -0.236803603083
  MP2 energy [au]:                    -76.282863961763

  D1(MP2)                =   0.00930138
  S2 matrix 1-norm       =   0.00664501
  S2 matrix inf-norm     =   0.02407348
  S2 diagnostic          =   0.00451852

  Largest S2 values (unique determinants):
     1   0.00477472  4   A ->  6   A
     2  -0.00454839  3   A -> 12   A
     3   0.00420068  3   A -> 18   A
     4   0.00418575  5   A -> 27   A
     5  -0.00417532  3   A ->  7   A
     6   0.00391561  4   A -> 28   A
     7   0.00376075  3   A -> 29   A
     8  -0.00355294  2   A -> 10   A
     9  -0.00341615  3   A -> 21   A
    10  -0.00332683  4   A -> 20   A

  D2(MP1) =   0.11116447

  CPHF: iter =  1 rms(P) = 0.0046394917 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021811848 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003525921 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000368281 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000079128 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010998 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000798 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000078 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0027501303  -0.0000000000   0.0039751030
       2   H   0.0018449768   0.0000000000  -0.0008895234
       3   H  -0.0045951072   0.0000000000  -0.0030855796

  Beginning displacement 2:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54799
  Minimum orthogonalization residual = 0.0176283

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.2116266728

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54799
  Minimum orthogonalization residual = 0.0176283
                127291 integrals
  iter     1 energy =  -76.0459735792 delta = 8.94699e-02
                127292 integrals
  iter     2 energy =  -76.0463070777 delta = 1.58771e-03
                127292 integrals
  iter     3 energy =  -76.0463133135 delta = 2.40965e-04
                127292 integrals
  iter     4 energy =  -76.0463137746 delta = 4.41144e-05
                127292 integrals
  iter     5 energy =  -76.0463138370 delta = 1.38170e-05
                127291 integrals
  iter     6 energy =  -76.0463138529 delta = 8.51187e-06
                127292 integrals
  iter     7 energy =  -76.0463138534 delta = 1.59512e-06
                127292 integrals
  iter     8 energy =  -76.0463138535 delta = 3.04417e-07
                127292 integrals
  iter     9 energy =  -76.0463138535 delta = 7.50932e-08
                127292 integrals
  iter    10 energy =  -76.0463138535 delta = 2.11541e-08

  HOMO is     5   A =  -0.500618
  LUMO is     6   A =   0.149923

  total scf energy =  -76.0463138535

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04496419  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03599659  4   A  4   A -> 10   A 10   A (+-+-)
     3   0.03054818  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02762770  3   A  3   A ->  8   A  8   A (+-+-)
     5   0.02558532  5   A  4   A -> 11   A 10   A (++++)
     6  -0.02468442  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02432842  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02227983  4   A  4   A ->  8   A  8   A (+-+-)
     9   0.02144187  4   A  3   A -> 10   A 12   A (+-+-)
    10   0.02108045  5   A  3   A -> 12   A 11   A (++++)

  RHF energy [au]:                    -76.046313853469
  MP2 correlation energy [au]:         -0.236520816409
  MP2 energy [au]:                    -76.282834669877

  D1(MP2)                =   0.00923253
  S2 matrix 1-norm       =   0.00659313
  S2 matrix inf-norm     =   0.02426021
  S2 diagnostic          =   0.00447731

  Largest S2 values (unique determinants):
     1   0.00468083  4   A ->  6   A
     2   0.00445539  3   A -> 12   A
     3  -0.00420057  3   A ->  7   A
     4   0.00417870  5   A -> 27   A
     5   0.00414310  3   A -> 18   A
     6   0.00389432  4   A -> 28   A
     7   0.00373427  3   A -> 29   A
     8  -0.00350672  2   A -> 10   A
     9  -0.00340362  3   A -> 21   A
    10   0.00334296  4   A -> 20   A

  D2(MP1) =   0.11076739

  CPHF: iter =  1 rms(P) = 0.0045587602 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021300717 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003442702 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000356555 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000075861 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010676 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000781 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000079 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0090243371   0.0000000000  -0.0016115727
       2   H  -0.0056824683   0.0000000000   0.0044314799
       3   H  -0.0033418688  -0.0000000000  -0.0028199072

  Beginning displacement 3:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54625
  Minimum orthogonalization residual = 0.017564

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.2295405113

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54625
  Minimum orthogonalization residual = 0.017564
                127291 integrals
  iter     1 energy =  -76.0461241602 delta = 8.93831e-02
                127292 integrals
  iter     2 energy =  -76.0465523160 delta = 1.89301e-03
                127292 integrals
  iter     3 energy =  -76.0465609521 delta = 3.03597e-04
                127292 integrals
  iter     4 energy =  -76.0465615498 delta = 5.21579e-05
                127292 integrals
  iter     5 energy =  -76.0465616245 delta = 1.71841e-05
                127292 integrals
  iter     6 energy =  -76.0465616316 delta = 5.57979e-06
                127292 integrals
  iter     7 energy =  -76.0465616320 delta = 1.04848e-06
                127292 integrals
  iter     8 energy =  -76.0465616320 delta = 4.08074e-07
                127292 integrals
  iter     9 energy =  -76.0465616320 delta = 7.66294e-08
                127292 integrals
  iter    10 energy =  -76.0465616320 delta = 2.14693e-08

  HOMO is     5   A =  -0.500515
  LUMO is     6   A =   0.150372

  total scf energy =  -76.0465616320

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04495412  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03614762  4   A  4   A -> 10   A 10   A (+-+-)
     3  -0.03061247  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02748318  3   A  3   A ->  8   A  8   A (+-+-)
     5  -0.02566033  5   A  4   A -> 11   A 10   A (++++)
     6  -0.02466314  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02431227  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02221712  4   A  4   A ->  8   A  8   A (+-+-)
     9  -0.02147746  4   A  3   A -> 10   A 12   A (+-+-)
    10   0.02106379  5   A  3   A -> 12   A 11   A (++++)

  RHF energy [au]:                    -76.046561632009
  MP2 correlation energy [au]:         -0.236306435909
  MP2 energy [au]:                    -76.282868067917

  D1(MP2)                =   0.00916494
  S2 matrix 1-norm       =   0.00658305
  S2 matrix inf-norm     =   0.02363167
  S2 diagnostic          =   0.00444750

  Largest S2 values (unique determinants):
     1  -0.00462966  4   A ->  6   A
     2   0.00438503  3   A -> 12   A
     3   0.00419374  3   A ->  7   A
     4  -0.00417681  5   A -> 27   A
     5   0.00410169  3   A -> 18   A
     6  -0.00388870  4   A -> 28   A
     7  -0.00371775  3   A -> 29   A
     8   0.00347813  2   A -> 10   A
     9  -0.00340354  3   A -> 21   A
    10  -0.00334301  4   A -> 20   A

  D2(MP1) =   0.11045703

  CPHF: iter =  1 rms(P) = 0.0045312205 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021003055 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003382327 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000344258 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000073345 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010426 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000748 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000072 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0003290590   0.0000000000  -0.0051586436
       2   H  -0.0017775295  -0.0000000000   0.0024482849
       3   H   0.0021065886  -0.0000000000   0.0027103587

  Beginning displacement 4:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.55535
  Minimum orthogonalization residual = 0.0174761

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.2340462280

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.55535
  Minimum orthogonalization residual = 0.0174761
                127291 integrals
  iter     1 energy =  -76.0463027268 delta = 8.86084e-02
                127292 integrals
  iter     2 energy =  -76.0464700748 delta = 1.17208e-03
                127292 integrals
  iter     3 energy =  -76.0464733864 delta = 1.96083e-04
                127292 integrals
  iter     4 energy =  -76.0464734783 delta = 2.81297e-05
                127292 integrals
  iter     5 energy =  -76.0464734883 delta = 6.26134e-06
                127291 integrals
  iter     6 energy =  -76.0464734905 delta = 3.21588e-06
                127292 integrals
  iter     7 energy =  -76.0464734908 delta = 1.23311e-06
                127292 integrals
  iter     8 energy =  -76.0464734908 delta = 1.99811e-07
                127292 integrals
  iter     9 energy =  -76.0464734908 delta = 2.91408e-08

  HOMO is     5   A =  -0.500830
  LUMO is     6   A =   0.150197

  total scf energy =  -76.0464734908

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04494068  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03597564  4   A  4   A -> 10   A 10   A (+-+-)
     3  -0.03053267  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02757817  3   A  3   A ->  8   A  8   A (+-+-)
     5  -0.02557630  5   A  4   A -> 11   A 10   A (++++)
     6  -0.02469379  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02434725  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02225289  4   A  4   A ->  8   A  8   A (+-+-)
     9  -0.02146461  4   A  3   A -> 10   A 12   A (+-+-)
    10   0.02108950  5   A  3   A -> 12   A 11   A (++++)

  RHF energy [au]:                    -76.046473490815
  MP2 correlation energy [au]:         -0.236389756175
  MP2 energy [au]:                    -76.282863246990

  D1(MP2)                =   0.00919215
  S2 matrix 1-norm       =   0.00655660
  S2 matrix inf-norm     =   0.02379711
  S2 diagnostic          =   0.00445769

  Largest S2 values (unique determinants):
     1   0.00463725  4   A ->  6   A
     2   0.00441302  3   A -> 12   A
     3   0.00421395  3   A ->  7   A
     4  -0.00417527  5   A -> 27   A
     5   0.00412095  3   A -> 18   A
     6   0.00388357  4   A -> 28   A
     7   0.00372307  3   A -> 29   A
     8   0.00348573  2   A -> 10   A
     9  -0.00339721  3   A -> 21   A
    10  -0.00335050  4   A -> 20   A

  D2(MP1) =   0.11052730

  CPHF: iter =  1 rms(P) = 0.0045187244 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021041361 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003401810 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000351035 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000074332 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010509 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000760 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000073 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0028723485   0.0000000000  -0.0041247753
       2   H  -0.0018748167  -0.0000000000   0.0009043109
       3   H   0.0047471652  -0.0000000000   0.0032204644

  Beginning displacement 5:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54107
  Minimum orthogonalization residual = 0.0177919

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1878666038

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54107
  Minimum orthogonalization residual = 0.0177919
                127291 integrals
  iter     1 energy =  -76.0458305572 delta = 8.83863e-02
                127292 integrals
  iter     2 energy =  -76.0461572016 delta = 1.49990e-03
                127292 integrals
  iter     3 energy =  -76.0461634244 delta = 2.34610e-04
                127292 integrals
  iter     4 energy =  -76.0461638986 delta = 4.46301e-05
                127292 integrals
  iter     5 energy =  -76.0461639705 delta = 1.46175e-05
                127291 integrals
  iter     6 energy =  -76.0461639884 delta = 9.05882e-06
                127292 integrals
  iter     7 energy =  -76.0461639889 delta = 1.66557e-06
                127292 integrals
  iter     8 energy =  -76.0461639890 delta = 3.14257e-07
                127292 integrals
  iter     9 energy =  -76.0461639890 delta = 8.01758e-08
                127292 integrals
  iter    10 energy =  -76.0461639890 delta = 2.22549e-08

  HOMO is     5   A =  -0.500422
  LUMO is     6   A =   0.149620

  total scf energy =  -76.0461639890

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04498860  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03600536  4   A  4   A -> 10   A 10   A (+-+-)
     3   0.03055895  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02772222  3   A  3   A ->  8   A  8   A (+-+-)
     5   0.02558831  5   A  4   A -> 11   A 10   A (++++)
     6  -0.02467998  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02431564  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02230450  4   A  4   A ->  8   A  8   A (+-+-)
     9   0.02142000  4   A  3   A -> 10   A 12   A (+-+-)
    10   0.02107566  5   A  3   A -> 12   A 11   A (++++)

  RHF energy [au]:                    -76.046163988974
  MP2 correlation energy [au]:         -0.236671635784
  MP2 energy [au]:                    -76.282835624757

  D1(MP2)                =   0.00927288
  S2 matrix 1-norm       =   0.00662269
  S2 matrix inf-norm     =   0.02436197
  S2 diagnostic          =   0.00449932

  Largest S2 values (unique determinants):
     1  -0.00472941  4   A ->  6   A
     2  -0.00450476  3   A -> 12   A
     3  -0.00418858  3   A ->  7   A
     4  -0.00418226  5   A -> 27   A
     5   0.00417221  3   A -> 18   A
     6  -0.00390517  4   A -> 28   A
     7  -0.00374784  3   A -> 29   A
     8   0.00353077  2   A -> 10   A
     9   0.00340980  3   A -> 21   A
    10   0.00333513  4   A -> 20   A

  D2(MP1) =   0.11099507

  CPHF: iter =  1 rms(P) = 0.0046000872 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021572669 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003487468 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000363077 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000077612 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010854 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000795 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000081 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0088842434   0.0000000000   0.0013011040
       2   H   0.0054595206  -0.0000000000  -0.0042109078
       3   H   0.0034247228  -0.0000000000   0.0029098038

  Beginning displacement 6:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54274
  Minimum orthogonalization residual = 0.0178793

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1693570884

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54274
  Minimum orthogonalization residual = 0.0178793
                127291 integrals
  iter     1 energy =  -76.0455449191 delta = 8.84708e-02
                127292 integrals
  iter     2 energy =  -76.0459677129 delta = 1.82868e-03
                127292 integrals
  iter     3 energy =  -76.0459763570 delta = 3.01748e-04
                127292 integrals
  iter     4 energy =  -76.0459769707 delta = 5.20602e-05
                127292 integrals
  iter     5 energy =  -76.0459770461 delta = 1.59520e-05
                127292 integrals
  iter     6 energy =  -76.0459770600 delta = 7.22429e-06
                127292 integrals
  iter     7 energy =  -76.0459770609 delta = 1.95127e-06
                127292 integrals
  iter     8 energy =  -76.0459770609 delta = 3.89110e-07
                127292 integrals
  iter     9 energy =  -76.0459770609 delta = 7.92262e-08
                127292 integrals
  iter    10 energy =  -76.0459770609 delta = 2.34910e-08

  HOMO is     5   A =  -0.500518
  LUMO is     6   A =   0.149193

  total scf energy =  -76.0459770609

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04500061  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03586405  4   A  4   A -> 10   A 10   A (+-+-)
     3   0.03050070  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02793075  3   A  3   A ->  8   A  8   A (+-+-)
     5   0.02551810  5   A  4   A -> 11   A 10   A (++++)
     6   0.02470664  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02433992  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02234913  4   A  4   A ->  8   A  8   A (+-+-)
     9  -0.02139355  4   A  3   A -> 10   A 12   A (+-+-)
    10   0.02110818  5   A  3   A -> 11   A  7   A (+-+-)

  RHF energy [au]:                    -76.045977060942
  MP2 correlation energy [au]:         -0.236891064641
  MP2 energy [au]:                    -76.282868125584

  D1(MP2)                =   0.00932870
  S2 matrix 1-norm       =   0.00660998
  S2 matrix inf-norm     =   0.02392921
  S2 diagnostic          =   0.00452913

  Largest S2 values (unique determinants):
     1   0.00478167  4   A ->  6   A
     2   0.00457718  3   A -> 12   A
     3   0.00421942  3   A -> 18   A
     4  -0.00419701  3   A ->  7   A
     5  -0.00418428  5   A -> 27   A
     6  -0.00391076  4   A -> 28   A
     7   0.00376650  3   A -> 29   A
     8   0.00356074  2   A -> 10   A
     9  -0.00341072  3   A -> 21   A
    10   0.00333076  4   A -> 20   A

  D2(MP1) =   0.11122999

  CPHF: iter =  1 rms(P) = 0.0046267228 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021844847 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003545531 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000375432 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000080168 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000011085 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000808 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000078 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0003111930   0.0000000000   0.0051315960
       2   H   0.0017238558  -0.0000000000  -0.0024400404
       3   H  -0.0020350488   0.0000000000  -0.0026915555
  The external rank is 6

  Frequencies (cm-1; negative is imaginary):
  A
     1  4017.83
     2  3910.04
     3  1666.88

  THERMODYNAMIC ANALYSIS:

  Contributions to the nonelectronic enthalpy at 298.15 K:
                     kJ/mol       kcal/mol
    E0vib        =   57.3894      13.7164
    Evib(T)      =    0.0064       0.0015
    Erot(T)      =    3.7185       0.8887
    Etrans(T)    =    3.7185       0.8887
    PV(T)        =    2.4790       0.5925
    Total nonelectronic enthalpy:
    H_nonel(T)   =   67.3117      16.0879

  Contributions to the entropy at 298.15 K and 1.0 atm:
                     J/(mol*K)    cal/(mol*K)
    S_trans(T,P) =  144.8020      34.6085
    S_rot(T)     =   49.5315      11.8383
    S_vib(T)     =    0.0242       0.0058
    S_el         =    0.0000       0.0000
    Total entropy:
    S_total(T,P) =  194.3576      46.4526
  
  Various data used for thermodynamic analysis:
  
  Nonlinear molecule
  Principal moments of inertia (amu*angstrom^2): 0.64246, 1.12352, 1.76598
  Point group: c1
  Order of point group: 1
  Rotational symmetry number: 1
  Rotational temperatures (K): 37.7522, 21.5877, 13.7342
  Electronic degeneracy: 1

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.206982e-07 (1.000000e-06)
      gradient_accuracy = 0.000000e+00 (4.622720e-08)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04) (computed)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [   -0.0000000000    -0.0000000000     0.3993894871]
           2     H [    0.7465910399     0.0000000000    -0.1996947435]
           3     H [   -0.7465910399     0.0000000000    -0.1996947435]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95724    1    2         O-H
        STRE       s2     0.95724    1    3         O-H
      Bends:
        BEND       b1   102.51106    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.206982e-09 (1.000000e-08)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c1
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [   -0.0000000000    -0.0000000000     0.3993894871]
             2     H [    0.7465910399     0.0000000000    -0.1996947435]
             3     H [   -0.7465910399     0.0000000000    -0.1996947435]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 30
        nshell = 13
        nprim  = 24
        name = "6-311G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 5 ]


  The following keywords in "h2ofrq_mp2006311gssc1optfrq.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                         CPU  Wall
mpqc:                                  15.04 16.25
  calc:                                 6.28  6.76
    mp2-mem:                            6.25  6.72
      Laj:                              0.40  0.48
        make_gmat for Laj:              0.36  0.43
          gmat:                         0.36  0.43
      Pab and Wab:                      0.00  0.00
      Pkj and Wkj:                      0.14  0.13
        make_gmat for Wkj:              0.08  0.07
          gmat:                         0.08  0.07
      cphf:                             0.57  0.61
        gmat:                           0.50  0.57
      hcore contrib.:                   0.11  0.10
      mp2 passes:                       2.30  2.36
        1. q.b.t.:                      0.02  0.03
        2. q.b.t.:                      0.03  0.02
        3. q.t.:                        0.03  0.03
        3.qbt+4.qbt+non-sep contrib.:   1.17  1.21
        4. q.t.:                        0.02  0.02
        Pab and Wab:                    0.08  0.08
        Pkj and Wkj:                    0.02  0.02
        Waj and Laj:                    0.02  0.02
        compute ecorr:                  0.01  0.01
        divide (ia|jb)'s:               0.00  0.00
        erep+1.qt+2.qt:                 0.90  0.91
      overlap contrib.:                 0.02  0.03
      sep 2PDM contrib.:                0.76  0.98
      vector:                           1.29  1.39
        density:                        0.02  0.02
        evals:                          0.08  0.08
        extrap:                         0.07  0.08
        fock:                           0.94  1.01
          accum:                        0.00  0.00
          ao_gmat:                      0.89  0.97
            start thread:               0.86  0.86
            stop thread:                0.01  0.10
          init pmax:                    0.00  0.00
          local data:                   0.03  0.01
          setup:                        0.00  0.00
          sum:                          0.00  0.00
          symm:                         0.01  0.02
        vector:                         0.03  0.02
          density:                      0.00  0.00
          evals:                        0.00  0.00
          extrap:                       0.00  0.00
          fock:                         0.02  0.01
            accum:                      0.00  0.00
            ao_gmat:                    0.02  0.01
              start thread:             0.01  0.00
              stop thread:              0.00  0.00
            init pmax:                  0.00  0.00
            local data:                 0.00  0.00
            setup:                      0.00  0.00
            sum:                        0.00  0.00
            symm:                       0.00  0.00
  hessian:                              8.61  9.33
    mp2-mem:                            8.57  9.30
      Laj:                              0.54  0.66
        make_gmat for Laj:              0.48  0.60
          gmat:                         0.48  0.60
      Pab and Wab:                      0.00  0.00
      Pkj and Wkj:                      0.16  0.18
        make_gmat for Wkj:              0.08  0.10
          gmat:                         0.08  0.10
      cphf:                             0.84  0.86
        gmat:                           0.80  0.80
      hcore contrib.:                   0.14  0.14
      mp2 passes:                       3.18  3.28
        1. q.b.t.:                      0.05  0.04
        2. q.b.t.:                      0.02  0.03
        3. q.t.:                        0.03  0.04
        3.qbt+4.qbt+non-sep contrib.:   1.61  1.70
        4. q.t.:                        0.03  0.03
        Pab and Wab:                    0.12  0.11
        Pkj and Wkj:                    0.02  0.03
        Waj and Laj:                    0.02  0.02
        compute ecorr:                  0.01  0.01
        divide (ia|jb)'s:               0.01  0.01
        erep+1.qt+2.qt:                 1.25  1.26
      overlap contrib.:                 0.02  0.04
      sep 2PDM contrib.:                1.06  1.38
      vector:                           1.73  1.86
        density:                        0.04  0.03
        evals:                          0.11  0.11
        extrap:                         0.08  0.10
        fock:                           1.22  1.38
          accum:                        0.00  0.00
          ao_gmat:                      1.17  1.33
            start thread:               1.16  1.17
            stop thread:                0.01  0.15
          init pmax:                    0.00  0.00
          local data:                   0.01  0.02
          setup:                        0.01  0.00
          sum:                          0.00  0.00
          symm:                         0.03  0.02
  input:                                0.14  0.14

  End Time: Sat Apr  6 13:34:53 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_mp2006311gssc1optfrq.qci0000644001335200001440000000062410250460744024227 0ustar  cljanssuserstest_symmetry:
c1 c2v
test_basis:
STO-3G 6-311G**
method:
mp2
followed:

fzv:
0
fixed:

test_method:
scf mp2
frequencies:
yes
label:
water test series
socc:
auto
state:
1
optimize:
yes
docc:
auto
fzc:
0
molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_calc:
freq optfreq
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_mp2006311gssc2vfrq.in0000644001335200001440000000360210250460744023524 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water test series
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
    hessian: (
      point_group: symmetry = C2V
      checkpoint = no
      restart = no
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
% vibrational frequency input
  freq: (
    point_group: symmetry = C2V
    molecule = $:molecule
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_mp2006311gssc2vfrq.out0000644001335200001440000013762010250460744023735 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:34:53 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 30
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.46641
  Minimum orthogonalization residual = 0.0188915

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2ofrq_mp2006311gssc2vfrq
    restart_file  = h2ofrq_mp2006311gssc2vfrq.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    9600 Bytes
  Total memory used per node:     262000 Bytes
  Memory required for one pass:   262000 Bytes
  Minimum memory required:        69040 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             7
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        The number of electrons in the projected density = 9.99139

  nuclear repulsion energy =    9.1571164588

                127194 integrals
  iter     1 energy =  -75.7283928106 delta = 9.87360e-02
                127292 integrals
  iter     2 energy =  -76.0314750633 delta = 3.60005e-02
                127291 integrals
  iter     3 energy =  -76.0437203673 delta = 6.49018e-03
                127292 integrals
  iter     4 energy =  -76.0452918417 delta = 2.49056e-03
                127291 integrals
  iter     5 energy =  -76.0456219144 delta = 9.38963e-04
                127291 integrals
  iter     6 energy =  -76.0456765911 delta = 5.91379e-04
                127292 integrals
  iter     7 energy =  -76.0456769437 delta = 3.76481e-05
                127292 integrals
  iter     8 energy =  -76.0456769851 delta = 1.26111e-05
                127291 integrals
  iter     9 energy =  -76.0456769889 delta = 3.98043e-06
                127292 integrals
  iter    10 energy =  -76.0456769891 delta = 9.59448e-07
                127291 integrals
  iter    11 energy =  -76.0456769891 delta = 1.56483e-07
                127292 integrals
  iter    12 energy =  -76.0456769891 delta = 3.11107e-08

  HOMO is     5   A =  -0.497601
  LUMO is     6   A =   0.150997

  total scf energy =  -76.0456769891

  Memory used for integral intermediates: 260598 Bytes
  Memory used for integral storage:       15748301 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.

  Largest first order coefficients (unique):
     1  -0.04510001  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03742631  4   A  4   A -> 10   A 10   A (+-+-)
     3  -0.03122608  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02685570  3   A  3   A ->  8   A  8   A (+-+-)
     5  -0.02629418  5   A  4   A -> 11   A 10   A (++++)
     6   0.02441203  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02404366  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02272080  3   A  3   A ->  9   A  9   A (+-+-)
     9  -0.02189394  4   A  4   A ->  8   A  8   A (+-+-)
    10   0.02150831  4   A  3   A -> 10   A 12   A (+-+-)

  RHF energy [au]:                    -76.045676989113
  MP2 correlation energy [au]:         -0.235997495436
  MP2 energy [au]:                    -76.281674484549

  Value of the MolecularEnergy:  -76.2816744845

  The external rank is 6
  Computing molecular hessian from 6 displacements:
  Starting at displacement: 0
  Hessian options: 
    displacement: 0.01 bohr
    gradient_accuracy: 1e-05 au
    eliminate_cubic_terms: yes
    only_totally_symmetric: no

  Beginning displacement 0:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.46641
  Minimum orthogonalization residual = 0.0188915

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1571164588

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.46641
  Minimum orthogonalization residual = 0.0188915
                127284 integrals
  iter     1 energy =  -76.0456771429 delta = 8.83363e-02
                127292 integrals
  iter     2 energy =  -76.0456769891 delta = 9.77695e-08
                127292 integrals
  iter     3 energy =  -76.0456769891 delta = 4.59918e-08
                127292 integrals
  iter     4 energy =  -76.0456769891 delta = 1.82757e-08

  HOMO is     5   A =  -0.497601
  LUMO is     6   A =   0.150997

  total scf energy =  -76.0456769891

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04510001  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03742631  4   A  4   A -> 10   A 10   A (+-+-)
     3   0.03122608  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02685570  3   A  3   A ->  8   A  8   A (+-+-)
     5   0.02629418  5   A  4   A -> 11   A 10   A (++++)
     6   0.02441203  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02404366  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02272079  3   A  3   A ->  9   A  9   A (+-+-)
     9  -0.02189394  4   A  4   A ->  8   A  8   A (+-+-)
    10  -0.02150831  4   A  3   A -> 10   A 12   A (+-+-)

  RHF energy [au]:                    -76.045676989113
  MP2 correlation energy [au]:         -0.235997493127
  MP2 energy [au]:                    -76.281674482240

  D1(MP2)                =   0.00904811
  S2 matrix 1-norm       =   0.00687929
  S2 matrix inf-norm     =   0.02363838
  S2 diagnostic          =   0.00441398

  Largest S2 values (unique determinants):
     1  -0.00464967  4   A ->  6   A
     2  -0.00422359  3   A -> 12   A
     3  -0.00419635  5   A -> 27   A
     4   0.00405114  3   A ->  7   A
     5   0.00395146  4   A -> 28   A
     6   0.00394674  3   A -> 18   A
     7   0.00370244  3   A -> 29   A
     8  -0.00346763  3   A -> 21   A
     9   0.00344737  2   A -> 10   A
    10   0.00320961  4   A -> 20   A

  D2(MP1) =   0.11035209

  CPHF: iter =  1 rms(P) = 0.0046752209 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021023860 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003315393 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000311555 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000068694 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010067 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000699 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000071 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000   0.0000000000  -0.0095481408
       2   H   0.0113551432  -0.0000000000   0.0047740704
       3   H  -0.0113551432  -0.0000000000   0.0047740704

  Beginning displacement 1:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.4655
  Minimum orthogonalization residual = 0.018966

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1315880753

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.4655
  Minimum orthogonalization residual = 0.018966
                127284 integrals
  iter     1 energy =  -76.0453918684 delta = 8.78599e-02
                127292 integrals
  iter     2 energy =  -76.0455638306 delta = 1.59501e-03
                127289 integrals
  iter     3 energy =  -76.0455680473 delta = 2.63685e-04
                127292 integrals
  iter     4 energy =  -76.0455683139 delta = 4.34262e-05
                127291 integrals
  iter     5 energy =  -76.0455683517 delta = 1.37423e-05
                127291 integrals
  iter     6 energy =  -76.0455683612 delta = 7.66153e-06
                127292 integrals
  iter     7 energy =  -76.0455683616 delta = 1.46610e-06
                127292 integrals
  iter     8 energy =  -76.0455683616 delta = 2.82455e-07
                127292 integrals
  iter     9 energy =  -76.0455683616 delta = 3.08452e-08

  HOMO is     5   A =  -0.497655
  LUMO is     6   A =   0.150478

  total scf energy =  -76.0455683616

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04511688  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03729923  4   A  4   A -> 10   A 10   A (+-+-)
     3  -0.03117214  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02707124  3   A  3   A ->  8   A  8   A (+-+-)
     5  -0.02622913  5   A  4   A -> 11   A 10   A (++++)
     6  -0.02443154  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02405337  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02259584  3   A  3   A ->  9   A  9   A (+-+-)
     9  -0.02196968  4   A  4   A ->  8   A  8   A (+-+-)
    10  -0.02147046  4   A  3   A -> 10   A 12   A (+-+-)

  RHF energy [au]:                    -76.045568361577
  MP2 correlation energy [au]:         -0.236237980677
  MP2 energy [au]:                    -76.281806342254

  D1(MP2)                =   0.00911564
  S2 matrix 1-norm       =   0.00689344
  S2 matrix inf-norm     =   0.02377437
  S2 diagnostic          =   0.00444856

  Largest S2 values (unique determinants):
     1   0.00472189  4   A ->  6   A
     2   0.00431168  3   A -> 12   A
     3  -0.00419914  5   A -> 27   A
     4  -0.00404532  3   A ->  7   A
     5   0.00401096  3   A -> 18   A
     6   0.00395914  4   A -> 28   A
     7  -0.00372315  3   A -> 29   A
     8  -0.00348602  2   A -> 10   A
     9   0.00346586  3   A -> 21   A
    10  -0.00322483  4   A -> 20   A

  D2(MP1) =   0.11068731

  CPHF: iter =  1 rms(P) = 0.0047203501 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021428441 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003387873 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000323525 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000071573 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010344 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000722 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000073 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000  -0.0000000000  -0.0051685305
       2   H   0.0129931176   0.0000000000   0.0025842653
       3   H  -0.0129931176  -0.0000000000   0.0025842653

  Beginning displacement 2:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.47756
  Minimum orthogonalization residual = 0.0185928

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1948760979

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.47756
  Minimum orthogonalization residual = 0.0185928
                127284 integrals
  iter     1 energy =  -76.0455178037 delta = 8.93940e-02
                127292 integrals
  iter     2 energy =  -76.0459950330 delta = 2.68220e-03
                127291 integrals
  iter     3 energy =  -76.0460060703 delta = 4.18984e-04
                127292 integrals
  iter     4 energy =  -76.0460069368 delta = 7.64387e-05
                127291 integrals
  iter     5 energy =  -76.0460070603 delta = 2.34189e-05
                127291 integrals
  iter     6 energy =  -76.0460070931 delta = 1.46370e-05
                127292 integrals
  iter     7 energy =  -76.0460070941 delta = 2.31876e-06
                127292 integrals
  iter     8 energy =  -76.0460070941 delta = 5.30066e-07
                127292 integrals
  iter     9 energy =  -76.0460070941 delta = 5.07142e-08
                127292 integrals
  iter    10 energy =  -76.0460070941 delta = 1.39879e-08

  HOMO is     5   A =  -0.497942
  LUMO is     6   A =   0.151516

  total scf energy =  -76.0460070941

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04506157  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03740719  4   A  4   A -> 10   A 10   A (+-+-)
     3   0.03120750  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02669724  3   A  3   A ->  8   A  8   A (+-+-)
     5   0.02628555  5   A  4   A -> 11   A 10   A (++++)
     6  -0.02442366  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02406546  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02257118  3   A  3   A ->  9   A  9   A (+-+-)
     9  -0.02186172  4   A  4   A ->  8   A  8   A (+-+-)
    10   0.02154919  4   A  3   A -> 10   A 12   A (+-+-)

  RHF energy [au]:                    -76.046007094110
  MP2 correlation energy [au]:         -0.235761325905
  MP2 energy [au]:                    -76.281768420015

  D1(MP2)                =   0.00898683
  S2 matrix 1-norm       =   0.00682180
  S2 matrix inf-norm     =   0.02348670
  S2 diagnostic          =   0.00437948

  Largest S2 values (unique determinants):
     1   0.00456695  4   A ->  6   A
     2  -0.00419048  5   A -> 27   A
     3  -0.00414979  3   A -> 12   A
     4   0.00407294  3   A ->  7   A
     5  -0.00393429  4   A -> 28   A
     6  -0.00389971  3   A -> 18   A
     7   0.00368091  3   A -> 29   A
     8  -0.00346146  3   A -> 21   A
     9  -0.00340960  2   A -> 10   A
    10  -0.00321539  4   A -> 20   A

  D2(MP1) =   0.10999109

  CPHF: iter =  1 rms(P) = 0.0046092665 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0020589345 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003242885 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000301872 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000066132 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000009811 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000680 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000068 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000  -0.0000000000  -0.0137911017
       2   H   0.0078326615   0.0000000000   0.0068955509
       3   H  -0.0078326615   0.0000000000   0.0068955509

  Beginning displacement 3:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.46728
  Minimum orthogonalization residual = 0.0188248

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1824897339

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.46728
  Minimum orthogonalization residual = 0.0188248
                127284 integrals
  iter     1 energy =  -76.0455956140 delta = 8.84118e-02
                127292 integrals
  iter     2 energy =  -76.0457323417 delta = 9.31305e-04
                127291 integrals
  iter     3 energy =  -76.0457348549 delta = 1.46119e-04
                127292 integrals
  iter     4 energy =  -76.0457349005 delta = 2.15327e-05
                127292 integrals
  iter     5 energy =  -76.0457349073 delta = 4.23231e-06
                127291 integrals
  iter     6 energy =  -76.0457349088 delta = 3.02512e-06
                127292 integrals
  iter     7 energy =  -76.0457349089 delta = 1.02408e-06
                127291 integrals
  iter     8 energy =  -76.0457349089 delta = 1.75903e-07
                127292 integrals
  iter     9 energy =  -76.0457349089 delta = 2.56120e-08

  HOMO is     5   A =  -0.497547
  LUMO is     6   A =   0.151510

  total scf energy =  -76.0457349089

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04508317  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03755173  4   A  4   A -> 10   A 10   A (+-+-)
     3  -0.03127958  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02663832  3   A  3   A ->  8   A  8   A (+-+-)
     5  -0.02635834  5   A  4   A -> 11   A 10   A (++++)
     6   0.02439256  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02403434  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02284252  3   A  3   A ->  9   A  9   A (+-+-)
     9  -0.02181640  4   A  4   A ->  8   A  8   A (+-+-)
    10   0.02154569  4   A  3   A -> 10   A 12   A (+-+-)

  RHF energy [au]:                    -76.045734908933
  MP2 correlation energy [au]:         -0.235762105032
  MP2 energy [au]:                    -76.281497013965

  D1(MP2)                =   0.00898230
  S2 matrix 1-norm       =   0.00686425
  S2 matrix inf-norm     =   0.02350365
  S2 diagnostic          =   0.00438019

  Largest S2 values (unique determinants):
     1   0.00457750  4   A ->  6   A
     2  -0.00419357  5   A -> 27   A
     3  -0.00413650  3   A -> 12   A
     4   0.00405757  3   A ->  7   A
     5   0.00394408  4   A -> 28   A
     6   0.00388121  3   A -> 18   A
     7  -0.00368195  3   A -> 29   A
     8   0.00347078  3   A -> 21   A
     9   0.00340870  2   A -> 10   A
    10   0.00319188  4   A -> 20   A

  D2(MP1) =   0.11002188

  CPHF: iter =  1 rms(P) = 0.0046305410 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0020624701 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003243814 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000300115 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000065909 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000009797 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000677 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000068 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000  -0.0139155618
       2   H   0.0096746426   0.0000000000   0.0069577809
       3   H  -0.0096746426  -0.0000000000   0.0069577809

  Beginning displacement 4:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.4553
  Minimum orthogonalization residual = 0.0191947

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1196611049

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.4553
  Minimum orthogonalization residual = 0.0191947
                127284 integrals
  iter     1 energy =  -76.0448017810 delta = 8.74325e-02
                127292 integrals
  iter     2 energy =  -76.0452732340 delta = 2.52791e-03
                127291 integrals
  iter     3 energy =  -76.0452843130 delta = 4.09889e-04
                127292 integrals
  iter     4 energy =  -76.0452852010 delta = 7.62295e-05
                127291 integrals
  iter     5 energy =  -76.0452853415 delta = 2.42590e-05
                127291 integrals
  iter     6 energy =  -76.0452853793 delta = 1.58472e-05
                127292 integrals
  iter     7 energy =  -76.0452853804 delta = 2.41390e-06
                127292 integrals
  iter     8 energy =  -76.0452853805 delta = 5.49486e-07
                127292 integrals
  iter     9 energy =  -76.0452853805 delta = 5.33485e-08
                127292 integrals
  iter    10 energy =  -76.0452853805 delta = 1.56709e-08

  HOMO is     5   A =  -0.497265
  LUMO is     6   A =   0.150471

  total scf energy =  -76.0452853805

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04513758  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03744451  4   A  4   A -> 10   A 10   A (+-+-)
     3  -0.03124388  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02701206  3   A  3   A ->  8   A  8   A (+-+-)
     5  -0.02630229  5   A  4   A -> 11   A 10   A (++++)
     6  -0.02439969  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02402176  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02286796  3   A  3   A ->  9   A  9   A (+-+-)
     9  -0.02192504  4   A  4   A ->  8   A  8   A (+-+-)
    10  -0.02146639  4   A  3   A -> 10   A 12   A (+-+-)

  RHF energy [au]:                    -76.045285380495
  MP2 correlation energy [au]:         -0.236234392497
  MP2 energy [au]:                    -76.281519772992

  D1(MP2)                =   0.00911011
  S2 matrix 1-norm       =   0.00693718
  S2 matrix inf-norm     =   0.02379059
  S2 diagnostic          =   0.00444895

  Largest S2 values (unique determinants):
     1  -0.00473320  4   A ->  6   A
     2   0.00429759  3   A -> 12   A
     3  -0.00420214  5   A -> 27   A
     4  -0.00402908  3   A ->  7   A
     5   0.00399314  3   A -> 18   A
     6   0.00396861  4   A -> 28   A
     7   0.00372383  3   A -> 29   A
     8  -0.00348494  2   A -> 10   A
     9  -0.00347444  3   A -> 21   A
    10   0.00320369  4   A -> 20   A

  D2(MP1) =   0.11071505

  CPHF: iter =  1 rms(P) = 0.0047417282 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021466220 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003388900 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000321572 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000071306 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010325 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000719 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000074 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000  -0.0000000000  -0.0054351666
       2   H   0.0147839783   0.0000000000   0.0027175833
       3   H  -0.0147839783  -0.0000000000   0.0027175833

  Beginning displacement 5:
  Displacement is B1 in c2v.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.46643
  Minimum orthogonalization residual = 0.0188804

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1574031199

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.46643
  Minimum orthogonalization residual = 0.0188804
                127284 integrals
  iter     1 energy =  -76.0451719061 delta = 8.88058e-02
                127292 integrals
  iter     2 energy =  -76.0456033066 delta = 1.62602e-03
                127290 integrals
  iter     3 energy =  -76.0456111892 delta = 2.48276e-04
                127292 integrals
  iter     4 energy =  -76.0456118015 delta = 4.60197e-05
                127291 integrals
  iter     5 energy =  -76.0456118760 delta = 1.40827e-05
                127291 integrals
  iter     6 energy =  -76.0456118944 delta = 8.49639e-06
                127292 integrals
  iter     7 energy =  -76.0456118953 delta = 2.09022e-06
                127291 integrals
  iter     8 energy =  -76.0456118953 delta = 3.70299e-07
                127292 integrals
  iter     9 energy =  -76.0456118953 delta = 9.22419e-08
                127292 integrals
  iter    10 energy =  -76.0456118953 delta = 2.67280e-08

  HOMO is     5   A =  -0.497605
  LUMO is     6   A =   0.150981

  total scf energy =  -76.0456118953

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04509883  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03742123  4   A  4   A -> 10   A 10   A (+-+-)
     3  -0.03122304  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02675116  3   A  3   A ->  8   A  8   A (+-+-)
     5  -0.02629154  5   A  4   A -> 11   A 10   A (++++)
     6   0.02440954  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02404035  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02281432  3   A  3   A ->  9   A  9   A (+-+-)
     9  -0.02168343  4   A  4   A ->  8   A  8   A (+-+-)
    10   0.02150439  4   A  3   A -> 10   A 12   A (+-+-)

  RHF energy [au]:                    -76.045611895338
  MP2 correlation energy [au]:         -0.235997316444
  MP2 energy [au]:                    -76.281609211782

  D1(MP2)                =   0.00905821
  S2 matrix 1-norm       =   0.00687998
  S2 matrix inf-norm     =   0.02432326
  S2 diagnostic          =   0.00441447

  Largest S2 values (unique determinants):
     1  -0.00464904  4   A ->  6   A
     2  -0.00422338  3   A -> 12   A
     3  -0.00419627  5   A -> 27   A
     4   0.00405102  3   A ->  7   A
     5   0.00395162  4   A -> 28   A
     6   0.00393828  3   A -> 18   A
     7  -0.00370158  3   A -> 29   A
     8  -0.00346799  3   A -> 21   A
     9   0.00344652  2   A -> 10   A
    10  -0.00320966  4   A -> 20   A

  D2(MP1) =   0.11039628

  CPHF: iter =  1 rms(P) = 0.0046756291 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021037876 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003317152 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000311985 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000068808 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010096 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000718 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000080 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0098467723  -0.0000000000  -0.0097047033
       2   H   0.0063449775   0.0000000000   0.0083893173
       3   H  -0.0161917498   0.0000000000   0.0013153860
  The external rank is 6

  Frequencies (cm-1; negative is imaginary):
  A1
     1  3838.51
     2  1583.69

  B1
     3  3987.53

  THERMODYNAMIC ANALYSIS:

  Contributions to the nonelectronic enthalpy at 298.15 K:
                     kJ/mol       kcal/mol
    E0vib        =   56.2826      13.4519
    Evib(T)      =    0.0091       0.0022
    Erot(T)      =    3.7185       0.8887
    Etrans(T)    =    3.7185       0.8887
    PV(T)        =    2.4790       0.5925
    Total nonelectronic enthalpy:
    H_nonel(T)   =   66.2076      15.8240

  Contributions to the entropy at 298.15 K and 1.0 atm:
                     J/(mol*K)    cal/(mol*K)
    S_trans(T,P) =  144.8020      34.6085
    S_rot(T)     =   43.5773      10.4152
    S_vib(T)     =    0.0345       0.0082
    S_el         =    0.0000       0.0000
    Total entropy:
    S_total(T,P) =  188.4138      45.0320
  
  Various data used for thermodynamic analysis:
  
  Nonlinear molecule
  Principal moments of inertia (amu*angstrom^2): 0.54952, 1.23885, 1.78837
  Point group: c2v
  Order of point group: 4
  Rotational symmetry number: 2
  Rotational temperatures (K): 44.1373, 19.5780, 13.5622
  Electronic degeneracy: 1

  MBPT2:
    Function Parameters:
      value_accuracy    = 4.717653e-07 (1.000000e-06)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04) (computed)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990     0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 4.717653e-09 (1.000000e-08)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c1
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3693729440]
             2     H [    0.7839758990     0.0000000000    -0.1846864720]
             3     H [   -0.7839758990     0.0000000000    -0.1846864720]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 30
        nshell = 13
        nprim  = 24
        name = "6-311G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 5 ]


  The following keywords in "h2ofrq_mp2006311gssc2vfrq.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                        CPU Wall
mpqc:                                  8.02 8.71
  calc:                                0.52 0.57
    mp2-mem:                           0.52 0.57
      mp2 passes:                      0.19 0.20
        3. q.t.:                       0.01 0.01
        4. q.t.:                       0.00 0.00
        compute ecorr:                 0.01 0.00
        divide (ia|jb)'s:              0.00 0.00
        erep+1.qt+2.qt:                0.17 0.18
      vector:                          0.31 0.35
        density:                       0.01 0.00
        evals:                         0.03 0.02
        extrap:                        0.02 0.02
        fock:                          0.20 0.24
          accum:                       0.00 0.00
          ao_gmat:                     0.19 0.23
            start thread:              0.19 0.21
            stop thread:               0.00 0.02
          init pmax:                   0.00 0.00
          local data:                  0.01 0.00
          setup:                       0.00 0.00
          sum:                         0.00 0.00
          symm:                        0.00 0.00
        vector:                        0.03 0.02
          density:                     0.00 0.00
          evals:                       0.00 0.00
          extrap:                      0.01 0.00
          fock:                        0.01 0.01
            accum:                     0.00 0.00
            ao_gmat:                   0.01 0.01
              start thread:            0.01 0.00
              stop thread:             0.00 0.00
            init pmax:                 0.00 0.00
            local data:                0.00 0.00
            setup:                     0.00 0.00
            sum:                       0.00 0.00
            symm:                      0.00 0.00
  hessian:                             7.35 7.98
    mp2-mem:                           7.31 7.95
      Laj:                             0.47 0.57
        make_gmat for Laj:             0.42 0.52
          gmat:                        0.42 0.52
      Pab and Wab:                     0.00 0.00
      Pkj and Wkj:                     0.14 0.16
        make_gmat for Wkj:             0.08 0.09
          gmat:                        0.08 0.09
      cphf:                            0.63 0.74
        gmat:                          0.60 0.68
      hcore contrib.:                  0.12 0.12
      mp2 passes:                      2.77 2.82
        1. q.b.t.:                     0.04 0.04
        2. q.b.t.:                     0.04 0.03
        3. q.t.:                       0.03 0.03
        3.qbt+4.qbt+non-sep contrib.:  1.39 1.46
        4. q.t.:                       0.03 0.03
        Pab and Wab:                   0.09 0.09
        Pkj and Wkj:                   0.02 0.02
        Waj and Laj:                   0.01 0.02
        compute ecorr:                 0.02 0.01
        divide (ia|jb)'s:              0.00 0.01
        erep+1.qt+2.qt:                1.10 1.07
      overlap contrib.:                0.03 0.03
      sep 2PDM contrib.:               0.94 1.18
      vector:                          1.41 1.56
        density:                       0.00 0.02
        evals:                         0.10 0.09
        extrap:                        0.07 0.09
        fock:                          1.04 1.16
          accum:                       0.00 0.00
          ao_gmat:                     1.01 1.12
            start thread:              1.00 0.98
            stop thread:               0.00 0.13
          init pmax:                   0.00 0.00
          local data:                  0.00 0.01
          setup:                       0.00 0.00
          sum:                         0.00 0.00
          symm:                        0.02 0.02
  input:                               0.14 0.14

  End Time: Sat Apr  6 13:35:02 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_mp2006311gssc2vfrq.qci0000644001335200001440000000062410250460744023673 0ustar  cljanssuserstest_symmetry:
c1 c2v
test_basis:
STO-3G 6-311G**
method:
mp2
followed:

fzv:
0
fixed:

test_method:
scf mp2
frequencies:
yes
label:
water test series
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:
0
molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_calc:
freq optfreq
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_mp2006311gssc2voptfrq.in0000644001335200001440000000360310250460744024250 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water test series
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
    hessian: (
      point_group: symmetry = C2V
      checkpoint = no
      restart = no
    )
  )
  optimize = yes
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
% vibrational frequency input
  freq: (
    point_group: symmetry = C2V
    molecule = $:molecule
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_mp2006311gssc2voptfrq.out0000644001335200001440000022673510250460744024466 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:35:02 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 30
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.46641
  Minimum orthogonalization residual = 0.0188915

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2ofrq_mp2006311gssc2voptfrq
    restart_file  = h2ofrq_mp2006311gssc2voptfrq.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             7
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        The number of electrons in the projected density = 9.99139

  nuclear repulsion energy =    9.1571164588

                127194 integrals
  iter     1 energy =  -75.7283928106 delta = 9.87360e-02
                127292 integrals
  iter     2 energy =  -76.0314750633 delta = 3.60005e-02
                127291 integrals
  iter     3 energy =  -76.0437203673 delta = 6.49018e-03
                127292 integrals
  iter     4 energy =  -76.0452918417 delta = 2.49056e-03
                127291 integrals
  iter     5 energy =  -76.0456219144 delta = 9.38963e-04
                127291 integrals
  iter     6 energy =  -76.0456765911 delta = 5.91379e-04
                127292 integrals
  iter     7 energy =  -76.0456769437 delta = 3.76481e-05
                127292 integrals
  iter     8 energy =  -76.0456769851 delta = 1.26111e-05
                127291 integrals
  iter     9 energy =  -76.0456769889 delta = 3.98043e-06
                127292 integrals
  iter    10 energy =  -76.0456769891 delta = 9.59448e-07
                127291 integrals
  iter    11 energy =  -76.0456769891 delta = 1.56483e-07
                127292 integrals
  iter    12 energy =  -76.0456769891 delta = 3.11107e-08

  HOMO is     5   A =  -0.497601
  LUMO is     6   A =   0.150997

  total scf energy =  -76.0456769891

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04510001  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03742631  4   A  4   A -> 10   A 10   A (+-+-)
     3  -0.03122608  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02685570  3   A  3   A ->  8   A  8   A (+-+-)
     5  -0.02629418  5   A  4   A -> 11   A 10   A (++++)
     6   0.02441203  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02404366  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02272080  3   A  3   A ->  9   A  9   A (+-+-)
     9  -0.02189394  4   A  4   A ->  8   A  8   A (+-+-)
    10   0.02150831  4   A  3   A -> 10   A 12   A (+-+-)

  RHF energy [au]:                    -76.045676989113
  MP2 correlation energy [au]:         -0.235997495436
  MP2 energy [au]:                    -76.281674484549

  D1(MP2)                =   0.00904811
  S2 matrix 1-norm       =   0.00687928
  S2 matrix inf-norm     =   0.02363838
  S2 diagnostic          =   0.00441398

  Largest S2 values (unique determinants):
     1   0.00464967  4   A ->  6   A
     2  -0.00422359  3   A -> 12   A
     3  -0.00419635  5   A -> 27   A
     4  -0.00405114  3   A ->  7   A
     5  -0.00395146  4   A -> 28   A
     6   0.00394674  3   A -> 18   A
     7   0.00370244  3   A -> 29   A
     8   0.00346762  3   A -> 21   A
     9   0.00344737  2   A -> 10   A
    10   0.00320962  4   A -> 20   A

  D2(MP1) =   0.11035210

  CPHF: iter =  1 rms(P) = 0.0046752203 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021023852 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003315392 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000311555 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000068694 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010067 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000699 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000071 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000  -0.0095482353
       2   H   0.0113551286  -0.0000000000   0.0047741176
       3   H  -0.0113551286  -0.0000000000   0.0047741176

  Max Gradient     :   0.0113551286   0.0001000000  no
  Max Displacement :   0.0520178723   0.0001000000  no
  Gradient*Displace:   0.0015664227   0.0001000000  no

  taking step of size 0.074647

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.3836008722]
       2     H [    0.7564492244     0.0000000000    -0.1918004361]
       3     H [   -0.7564492244     0.0000000000    -0.1918004361]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.53153
  Minimum orthogonalization residual = 0.0175865

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.2582782162

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.53153
  Minimum orthogonalization residual = 0.0175865
                127284 integrals
  iter     1 energy =  -76.0423840211 delta = 8.84346e-02
                127292 integrals
  iter     2 energy =  -76.0467389405 delta = 4.69765e-03
                127291 integrals
  iter     3 energy =  -76.0468144602 delta = 7.25213e-04
                127292 integrals
  iter     4 energy =  -76.0468157658 delta = 1.17968e-04
                127291 integrals
  iter     5 energy =  -76.0468158851 delta = 1.87739e-05
                127292 integrals
  iter     6 energy =  -76.0468159067 delta = 1.09679e-05
                127292 integrals
  iter     7 energy =  -76.0468159090 delta = 3.39824e-06
                127292 integrals
  iter     8 energy =  -76.0468159092 delta = 7.77786e-07
                127292 integrals
  iter     9 energy =  -76.0468159092 delta = 1.71280e-07
                127292 integrals
  iter    10 energy =  -76.0468159092 delta = 3.29646e-08

  HOMO is     5   A =  -0.499913
  LUMO is     6   A =   0.151400

  total scf energy =  -76.0468159092

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04495097  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03663033  4   A  4   A -> 10   A 10   A (+-+-)
     3  -0.03082621  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02700905  3   A  3   A ->  8   A  8   A (+-+-)
     5  -0.02589942  5   A  4   A -> 11   A 10   A (++++)
     6   0.02457960  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02423428  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02205626  4   A  4   A ->  8   A  8   A (+-+-)
     9   0.02155043  4   A  3   A -> 10   A 12   A (+-+-)
    10  -0.02108714  3   A  3   A ->  9   A  9   A (+-+-)

  RHF energy [au]:                    -76.046815909163
  MP2 correlation energy [au]:         -0.235811409263
  MP2 energy [au]:                    -76.282627318426

  D1(MP2)                =   0.00902217
  S2 matrix 1-norm       =   0.00661720
  S2 matrix inf-norm     =   0.02340045
  S2 diagnostic          =   0.00438122

  Largest S2 values (unique determinants):
     1   0.00451884  4   A ->  6   A
     2   0.00421331  3   A -> 12   A
     3  -0.00417527  5   A -> 27   A
     4   0.00416223  3   A ->  7   A
     5   0.00398115  3   A -> 18   A
     6  -0.00388610  4   A -> 28   A
     7   0.00367833  3   A -> 29   A
     8  -0.00341570  3   A -> 21   A
     9   0.00341117  2   A -> 10   A
    10   0.00331722  4   A -> 20   A

  D2(MP1) =   0.10986932

  CPHF: iter =  1 rms(P) = 0.0044933006 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0020397300 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003248365 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000315169 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000067576 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000009890 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000698 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000067 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000  -0.0135261764
       2   H  -0.0019928638  -0.0000000000   0.0067630882
       3   H   0.0019928638  -0.0000000000   0.0067630882

  Max Gradient     :   0.0135261764   0.0001000000  no
  Max Displacement :   0.0330084738   0.0001000000  no
  Gradient*Displace:   0.0005857168   0.0001000000  no

  taking step of size 0.060935

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.4010682055]
       2     H [    0.7452965974     0.0000000000    -0.2005341028]
       3     H [   -0.7452965974     0.0000000000    -0.2005341028]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54656
  Minimum orthogonalization residual = 0.0177267

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1948345716

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54656
  Minimum orthogonalization residual = 0.0177267
                127291 integrals
  iter     1 energy =  -76.0431960778 delta = 8.70347e-02
                127292 integrals
  iter     2 energy =  -76.0461457466 delta = 6.29528e-03
                127292 integrals
  iter     3 energy =  -76.0462141682 delta = 1.11135e-03
                127292 integrals
  iter     4 energy =  -76.0462171070 delta = 1.51989e-04
                127292 integrals
  iter     5 energy =  -76.0462175215 delta = 4.78859e-05
                127292 integrals
  iter     6 energy =  -76.0462176216 delta = 2.34829e-05
                127292 integrals
  iter     7 energy =  -76.0462176277 delta = 5.67434e-06
                127292 integrals
  iter     8 energy =  -76.0462176279 delta = 8.88623e-07
                127292 integrals
  iter     9 energy =  -76.0462176279 delta = 1.02550e-07
                127292 integrals
  iter    10 energy =  -76.0462176279 delta = 1.89010e-08

  HOMO is     5   A =  -0.500598
  LUMO is     6   A =   0.149626

  total scf energy =  -76.0462176279

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04497848  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03593428  4   A  4   A -> 10   A 10   A (+-+-)
     3  -0.03052531  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02777706  3   A  3   A ->  8   A  8   A (+-+-)
     5  -0.02555396  5   A  4   A -> 11   A 10   A (++++)
     6   0.02469724  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02433789  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02230554  4   A  4   A ->  8   A  8   A (+-+-)
     9   0.02142438  4   A  3   A -> 10   A 12   A (+-+-)
    10  -0.02109062  5   A  3   A -> 12   A 11   A (++++)

  RHF energy [au]:                    -76.046217627884
  MP2 correlation energy [au]:         -0.236675212757
  MP2 energy [au]:                    -76.282892840641

  D1(MP2)                =   0.00926878
  S2 matrix 1-norm       =   0.00659134
  S2 matrix inf-norm     =   0.02379199
  S2 diagnostic          =   0.00449848

  Largest S2 values (unique determinants):
     1   0.00472224  4   A ->  6   A
     2   0.00450655  3   A -> 12   A
     3   0.00420068  3   A ->  7   A
     4   0.00418088  5   A -> 27   A
     5  -0.00417744  3   A -> 18   A
     6  -0.00390041  4   A -> 28   A
     7  -0.00374821  3   A -> 29   A
     8   0.00352942  2   A -> 10   A
     9  -0.00340568  3   A -> 21   A
    10   0.00333867  4   A -> 20   A

  D2(MP1) =   0.11093323

  CPHF: iter =  1 rms(P) = 0.0045846623 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021512225 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003484117 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000364364 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000077625 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010837 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000786 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000076 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000   0.0012745544
       2   H   0.0000086087  -0.0000000000  -0.0006372772
       3   H  -0.0000086087  -0.0000000000  -0.0006372772

  Max Gradient     :   0.0012745544   0.0001000000  no
  Max Displacement :   0.0032293462   0.0001000000  no
  Gradient*Displace:   0.0000061298   0.0001000000  yes

  taking step of size 0.006128

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.3993593090]
       2     H [    0.7466550391     0.0000000000    -0.1996796545]
       3     H [   -0.7466550391     0.0000000000    -0.1996796545]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54437
  Minimum orthogonalization residual = 0.0177201

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1992563040

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54437
  Minimum orthogonalization residual = 0.0177201
                127291 integrals
  iter     1 energy =  -76.0462692830 delta = 8.91056e-02
                127292 integrals
  iter     2 energy =  -76.0462985526 delta = 6.27960e-04
                127292 integrals
  iter     3 energy =  -76.0462992096 delta = 1.05758e-04
                127292 integrals
  iter     4 energy =  -76.0462992346 delta = 1.46269e-05
                127292 integrals
  iter     5 energy =  -76.0462992379 delta = 4.96139e-06
                127292 integrals
  iter     6 energy =  -76.0462992382 delta = 1.01470e-06
                127292 integrals
  iter     7 energy =  -76.0462992382 delta = 4.06713e-07
                127292 integrals
  iter     8 energy =  -76.0462992382 delta = 8.95172e-08
                127292 integrals
  iter     9 energy =  -76.0462992382 delta = 1.04104e-08

  HOMO is     5   A =  -0.500511
  LUMO is     6   A =   0.149785

  total scf energy =  -76.0462992382

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04497774  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03600874  4   A  4   A -> 10   A 10   A (+-+-)
     3  -0.03055788  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02770846  3   A  3   A ->  8   A  8   A (+-+-)
     5  -0.02559066  5   A  4   A -> 11   A 10   A (++++)
     6   0.02468448  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02432534  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02228377  4   A  4   A ->  8   A  8   A (+-+-)
     9   0.02143558  4   A  3   A -> 10   A 12   A (+-+-)
    10  -0.02108019  5   A  3   A -> 12   A 11   A (++++)

  RHF energy [au]:                    -76.046299238217
  MP2 correlation energy [au]:         -0.236596606826
  MP2 energy [au]:                    -76.282895845043

  D1(MP2)                =   0.00924579
  S2 matrix 1-norm       =   0.00659735
  S2 matrix inf-norm     =   0.02376072
  S2 diagnostic          =   0.00448793

  Largest S2 values (unique determinants):
     1   0.00470607  4   A ->  6   A
     2   0.00448074  3   A -> 12   A
     3   0.00419442  3   A ->  7   A
     4  -0.00418059  5   A -> 27   A
     5  -0.00416135  3   A -> 18   A
     6  -0.00389972  4   A -> 28   A
     7   0.00374211  3   A -> 29   A
     8   0.00351959  2   A -> 10   A
     9   0.00340658  3   A -> 21   A
    10   0.00333852  4   A -> 20   A

  D2(MP1) =   0.11084203

  CPHF: iter =  1 rms(P) = 0.0045792957 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021424069 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003463418 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000359482 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000076703 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010751 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000778 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000075 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000   0.0000000000   0.0000091473
       2   H   0.0000307882  -0.0000000000  -0.0000045736
       3   H  -0.0000307882  -0.0000000000  -0.0000045736

  Max Gradient     :   0.0000307882   0.0001000000  yes
  Max Displacement :   0.0001209411   0.0001000000  no
  Gradient*Displace:   0.0000000067   0.0001000000  yes

  taking step of size 0.000168

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.3993894871]
       2     H [    0.7465910399     0.0000000000    -0.1996947435]
       3     H [   -0.7465910399     0.0000000000    -0.1996947435]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54452
  Minimum orthogonalization residual = 0.0177179

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1994861599

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54452
  Minimum orthogonalization residual = 0.0177179
                127291 integrals
  iter     1 energy =  -76.0462992493 delta = 8.88940e-02
                127292 integrals
  iter     2 energy =  -76.0462994569 delta = 1.06740e-05
                127292 integrals
  iter     3 energy =  -76.0462994573 delta = 1.63564e-06
                127292 integrals
  iter     4 energy =  -76.0462994573 delta = 2.86811e-07
                127292 integrals
  iter     5 energy =  -76.0462994573 delta = 5.40531e-08
                127292 integrals
  iter     6 energy =  -76.0462994573 delta = 2.87867e-08

  HOMO is     5   A =  -0.500516
  LUMO is     6   A =   0.149785

  total scf energy =  -76.0462994573

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04497741  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03600678  4   A  4   A -> 10   A 10   A (+-+-)
     3  -0.03055692  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02770880  3   A  3   A ->  8   A  8   A (+-+-)
     5  -0.02558971  5   A  4   A -> 11   A 10   A (++++)
     6  -0.02468486  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02432583  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02228397  4   A  4   A ->  8   A  8   A (+-+-)
     9  -0.02143561  4   A  3   A -> 10   A 12   A (+-+-)
    10   0.02108051  5   A  3   A -> 12   A 11   A (++++)

  RHF energy [au]:                    -76.046299457311
  MP2 correlation energy [au]:         -0.236596390532
  MP2 energy [au]:                    -76.282895847843

  D1(MP2)                =   0.00924578
  S2 matrix 1-norm       =   0.00659679
  S2 matrix inf-norm     =   0.02376013
  S2 diagnostic          =   0.00448787

  Largest S2 values (unique determinants):
     1  -0.00470577  4   A ->  6   A
     2   0.00448067  3   A -> 12   A
     3  -0.00419474  3   A ->  7   A
     4  -0.00418055  5   A -> 27   A
     5  -0.00416133  3   A -> 18   A
     6  -0.00389958  4   A -> 28   A
     7  -0.00374206  3   A -> 29   A
     8   0.00351949  2   A -> 10   A
     9  -0.00340647  3   A -> 21   A
    10  -0.00333864  4   A -> 20   A

  D2(MP1) =   0.11084103

  CPHF: iter =  1 rms(P) = 0.0045788397 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021422380 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003463289 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000359508 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000076701 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010751 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000778 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000075 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000  -0.0000000000  -0.0000010795
       2   H  -0.0000009119  -0.0000000000   0.0000005398
       3   H   0.0000009119   0.0000000000   0.0000005398

  Max Gradient     :   0.0000010795   0.0001000000  yes
  Max Displacement :   0.0000019382   0.0001000000  yes
  Gradient*Displace:   0.0000000000   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -76.2828958478

  The external rank is 6
  Computing molecular hessian from 6 displacements:
  Starting at displacement: 0
  Hessian options: 
    displacement: 0.01 bohr
    gradient_accuracy: 1e-05 au
    eliminate_cubic_terms: yes
    only_totally_symmetric: no

  Beginning displacement 0:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54452
  Minimum orthogonalization residual = 0.0177179

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1994861599

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54452
  Minimum orthogonalization residual = 0.0177179
                127291 integrals
  iter     1 energy =  -76.0462992726 delta = 8.88949e-02
                127292 integrals
  iter     2 energy =  -76.0462994573 delta = 5.87550e-08
                127292 integrals
  iter     3 energy =  -76.0462994573 delta = 2.76826e-08
                127292 integrals
  iter     4 energy =  -76.0462994573 delta = 3.24535e-08

  HOMO is     5   A =  -0.500516
  LUMO is     6   A =   0.149785

  total scf energy =  -76.0462994573

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04497741  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03600678  4   A  4   A -> 10   A 10   A (+-+-)
     3   0.03055692  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02770880  3   A  3   A ->  8   A  8   A (+-+-)
     5   0.02558971  5   A  4   A -> 11   A 10   A (++++)
     6   0.02468486  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02432583  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02228397  4   A  4   A ->  8   A  8   A (+-+-)
     9  -0.02143561  4   A  3   A -> 10   A 12   A (+-+-)
    10  -0.02108052  5   A  3   A -> 12   A 11   A (++++)

  RHF energy [au]:                    -76.046299457311
  MP2 correlation energy [au]:         -0.236596390698
  MP2 energy [au]:                    -76.282895848009

  D1(MP2)                =   0.00924578
  S2 matrix 1-norm       =   0.00659679
  S2 matrix inf-norm     =   0.02376013
  S2 diagnostic          =   0.00448787

  Largest S2 values (unique determinants):
     1  -0.00470577  4   A ->  6   A
     2   0.00448067  3   A -> 12   A
     3  -0.00419474  3   A ->  7   A
     4  -0.00418055  5   A -> 27   A
     5  -0.00416133  3   A -> 18   A
     6  -0.00389958  4   A -> 28   A
     7  -0.00374206  3   A -> 29   A
     8   0.00351949  2   A -> 10   A
     9  -0.00340647  3   A -> 21   A
    10  -0.00333864  4   A -> 20   A

  D2(MP1) =   0.11084103

  CPHF: iter =  1 rms(P) = 0.0045788400 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021422378 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003463289 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000359508 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000076701 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010751 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000778 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000075 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000  -0.0000000000  -0.0000010796
       2   H  -0.0000009080   0.0000000000   0.0000005398
       3   H   0.0000009080   0.0000000000   0.0000005398

  Beginning displacement 1:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.55386
  Minimum orthogonalization residual = 0.0175635

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.2182786859

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.55386
  Minimum orthogonalization residual = 0.0175635
                127291 integrals
  iter     1 energy =  -76.0462768314 delta = 8.89915e-02
                127292 integrals
  iter     2 energy =  -76.0463481711 delta = 5.29122e-04
                127292 integrals
  iter     3 energy =  -76.0463493698 delta = 7.54074e-05
                127292 integrals
  iter     4 energy =  -76.0463494059 delta = 1.52932e-05
                127292 integrals
  iter     5 energy =  -76.0463494116 delta = 3.81146e-06
                127292 integrals
  iter     6 energy =  -76.0463494123 delta = 1.75115e-06
                127292 integrals
  iter     7 energy =  -76.0463494124 delta = 4.29576e-07
                127289 integrals
  iter     8 energy =  -76.0463494124 delta = 5.68577e-08
                127292 integrals
  iter     9 energy =  -76.0463494124 delta = 1.12650e-08

  HOMO is     5   A =  -0.500807
  LUMO is     6   A =   0.149909

  total scf energy =  -76.0463494124

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04495378  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03591507  4   A  4   A -> 10   A 10   A (+-+-)
     3  -0.03050980  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02769004  3   A  3   A ->  8   A  8   A (+-+-)
     5  -0.02554587  5   A  4   A -> 11   A 10   A (++++)
     6   0.02470326  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02435243  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02228355  4   A  4   A ->  8   A  8   A (+-+-)
     9   0.02144453  4   A  3   A -> 10   A 12   A (+-+-)
    10  -0.02109671  5   A  3   A -> 12   A 11   A (++++)

  RHF energy [au]:                    -76.046349412372
  MP2 correlation energy [au]:         -0.236533509718
  MP2 energy [au]:                    -76.282882922089

  D1(MP2)                =   0.00923137
  S2 matrix 1-norm       =   0.00656218
  S2 matrix inf-norm     =   0.02369973
  S2 diagnostic          =   0.00447770

  Largest S2 values (unique determinants):
     1   0.00467557  4   A ->  6   A
     2   0.00446008  3   A -> 12   A
     3   0.00421357  3   A ->  7   A
     4   0.00417732  5   A -> 27   A
     5   0.00415004  3   A -> 18   A
     6   0.00388953  4   A -> 28   A
     7  -0.00373532  3   A -> 29   A
     8  -0.00350643  2   A -> 10   A
     9  -0.00339921  3   A -> 21   A
    10  -0.00334691  4   A -> 20   A

  D2(MP1) =   0.11071578

  CPHF: iter =  1 rms(P) = 0.0045436865 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021250106 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003441773 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000358438 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000075982 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010669 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000773 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000074 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000  -0.0015188570
       2   H  -0.0022135605   0.0000000000   0.0007594285
       3   H   0.0022135605  -0.0000000000   0.0007594285

  Beginning displacement 2:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.55121
  Minimum orthogonalization residual = 0.0174645

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.2429290198

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.55121
  Minimum orthogonalization residual = 0.0174645
                127291 integrals
  iter     1 energy =  -76.0463361278 delta = 8.96026e-02
                127292 integrals
  iter     2 energy =  -76.0466065429 delta = 2.09817e-03
                127292 integrals
  iter     3 energy =  -76.0466128673 delta = 3.45774e-04
                127292 integrals
  iter     4 energy =  -76.0466131800 delta = 5.07953e-05
                127292 integrals
  iter     5 energy =  -76.0466132210 delta = 1.58613e-05
                127292 integrals
  iter     6 energy =  -76.0466132277 delta = 5.79021e-06
                127292 integrals
  iter     7 energy =  -76.0466132282 delta = 1.62260e-06
                127292 integrals
  iter     8 energy =  -76.0466132282 delta = 2.94381e-07
                127292 integrals
  iter     9 energy =  -76.0466132282 delta = 3.20260e-08

  HOMO is     5   A =  -0.500666
  LUMO is     6   A =   0.150509

  total scf energy =  -76.0466132282

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04493895  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03611883  4   A  4   A -> 10   A 10   A (+-+-)
     3   0.03059542  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02744500  3   A  3   A ->  8   A  8   A (+-+-)
     5   0.02564686  5   A  4   A -> 11   A 10   A (++++)
     6  -0.02466967  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02432392  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02220886  4   A  4   A ->  8   A  8   A (+-+-)
     9   0.02148725  4   A  3   A -> 10   A 12   A (+-+-)
    10   0.02106983  5   A  3   A -> 12   A 11   A (++++)

  RHF energy [au]:                    -76.046613228211
  MP2 correlation energy [au]:         -0.236237855936
  MP2 energy [au]:                    -76.282851084147

  D1(MP2)                =   0.00914752
  S2 matrix 1-norm       =   0.00656312
  S2 matrix inf-norm     =   0.02356322
  S2 diagnostic          =   0.00443733

  Largest S2 values (unique determinants):
     1  -0.00460486  4   A ->  6   A
     2   0.00436287  3   A -> 12   A
     3  -0.00420292  3   A ->  7   A
     4  -0.00417467  5   A -> 27   A
     5   0.00408877  3   A -> 18   A
     6   0.00388220  4   A -> 28   A
     7  -0.00371121  3   A -> 29   A
     8   0.00346633  2   A -> 10   A
     9   0.00339965  3   A -> 21   A
    10   0.00334800  4   A -> 20   A

  D2(MP1) =   0.11034551

  CPHF: iter =  1 rms(P) = 0.0045076285 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0020865717 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003361434 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000341831 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000072579 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010345 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000743 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000071 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000  -0.0066002602
       2   H  -0.0033285464  -0.0000000000   0.0033001301
       3   H   0.0033285464  -0.0000000000   0.0033001301

  Beginning displacement 3:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.5352
  Minimum orthogonalization residual = 0.0178772

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1806584084

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.5352
  Minimum orthogonalization residual = 0.0178772
                127284 integrals
  iter     1 energy =  -76.0458464713 delta = 8.80455e-02
                127292 integrals
  iter     2 energy =  -76.0462136911 delta = 2.06910e-03
                127291 integrals
  iter     3 energy =  -76.0462213433 delta = 3.29730e-04
                127292 integrals
  iter     4 energy =  -76.0462219426 delta = 5.97794e-05
                127291 integrals
  iter     5 energy =  -76.0462220431 delta = 1.97271e-05
                127291 integrals
  iter     6 energy =  -76.0462220679 delta = 1.21202e-05
                127292 integrals
  iter     7 energy =  -76.0462220686 delta = 1.86786e-06
                127291 integrals
  iter     8 energy =  -76.0462220687 delta = 4.19481e-07
                127292 integrals
  iter     9 energy =  -76.0462220687 delta = 5.96647e-08
                127292 integrals
  iter    10 energy =  -76.0462220687 delta = 1.97634e-08

  HOMO is     5   A =  -0.500224
  LUMO is     6   A =   0.149654

  total scf energy =  -76.0462220687

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04500091  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03609743  4   A  4   A -> 10   A 10   A (+-+-)
     3  -0.03060346  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02772805  3   A  3   A ->  8   A  8   A (+-+-)
     5  -0.02563313  5   A  4   A -> 11   A 10   A (++++)
     6   0.02466625  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02429945  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02228357  4   A  4   A ->  8   A  8   A (+-+-)
     9   0.02142583  4   A  3   A -> 10   A 12   A (+-+-)
    10  -0.02106413  5   A  3   A -> 12   A 11   A (++++)

  RHF energy [au]:                    -76.046222068686
  MP2 correlation energy [au]:         -0.236660921116
  MP2 energy [au]:                    -76.282882989802

  D1(MP2)                =   0.00926075
  S2 matrix 1-norm       =   0.00663208
  S2 matrix inf-norm     =   0.02382102
  S2 diagnostic          =   0.00449835

  Largest S2 values (unique determinants):
     1   0.00473661  4   A ->  6   A
     2  -0.00450135  3   A -> 12   A
     3   0.00418380  5   A -> 27   A
     4   0.00417602  3   A ->  7   A
     5   0.00417238  3   A -> 18   A
     6  -0.00390969  4   A -> 28   A
     7  -0.00374890  3   A -> 29   A
     8   0.00353260  2   A -> 10   A
     9  -0.00341372  3   A -> 21   A
    10  -0.00333018  4   A -> 20   A

  D2(MP1) =   0.11096836

  CPHF: iter =  1 rms(P) = 0.0046141744 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021596698 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003485379 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000360730 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000077437 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010833 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000782 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000076 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000   0.0014839676
       2   H   0.0021938988  -0.0000000000  -0.0007419838
       3   H  -0.0021938988   0.0000000000  -0.0007419838

  Beginning displacement 4:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.5378
  Minimum orthogonalization residual = 0.0179777

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1562787929

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.5378
  Minimum orthogonalization residual = 0.0179777
                127291 integrals
  iter     1 energy =  -76.0456234868 delta = 8.82821e-02
                127292 integrals
  iter     2 energy =  -76.0458864517 delta = 1.99074e-03
                127292 integrals
  iter     3 energy =  -76.0458927088 delta = 3.39556e-04
                127292 integrals
  iter     4 energy =  -76.0458930241 delta = 4.91282e-05
                127292 integrals
  iter     5 energy =  -76.0458930676 delta = 1.54230e-05
                127292 integrals
  iter     6 energy =  -76.0458930774 delta = 7.22316e-06
                127292 integrals
  iter     7 energy =  -76.0458930780 delta = 1.72134e-06
                127292 integrals
  iter     8 energy =  -76.0458930780 delta = 2.95521e-07
                127292 integrals
  iter     9 energy =  -76.0458930780 delta = 3.28095e-08

  HOMO is     5   A =  -0.500372
  LUMO is     6   A =   0.149056

  total scf energy =  -76.0458930780

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04501506  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03589322  4   A  4   A -> 10   A 10   A (+-+-)
     3  -0.03051757  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02796659  3   A  3   A ->  8   A  8   A (+-+-)
     5  -0.02553157  5   A  4   A -> 11   A 10   A (++++)
     6  -0.02469970  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02432805  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02235699  4   A  4   A ->  8   A  8   A (+-+-)
     9  -0.02138359  4   A  3   A -> 10   A 12   A (+-+-)
    10  -0.02115968  3   A  3   A ->  7   A  7   A (+-+-)

  RHF energy [au]:                    -76.045893077986
  MP2 correlation energy [au]:         -0.236958674000
  MP2 energy [au]:                    -76.282851751986

  D1(MP2)                =   0.00934621
  S2 matrix 1-norm       =   0.00662859
  S2 matrix inf-norm     =   0.02395803
  S2 diagnostic          =   0.00453941

  Largest S2 values (unique determinants):
     1   0.00480645  4   A ->  6   A
     2   0.00459947  3   A -> 12   A
     3   0.00423226  3   A -> 18   A
     4  -0.00418752  3   A ->  7   A
     5   0.00418634  5   A -> 27   A
     6  -0.00391719  4   A -> 28   A
     7  -0.00377282  3   A -> 29   A
     8  -0.00357232  2   A -> 10   A
     9  -0.00341506  3   A -> 21   A
    10  -0.00332589  4   A -> 20   A

  D2(MP1) =   0.11134125

  CPHF: iter =  1 rms(P) = 0.0046506073 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021986458 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003566744 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000377979 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000080975 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000011168 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000815 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000079 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000  -0.0000000000   0.0064740976
       2   H   0.0031997251   0.0000000000  -0.0032370488
       3   H  -0.0031997251   0.0000000000  -0.0032370488

  Beginning displacement 5:
  Displacement is B1 in c2v.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54453
  Minimum orthogonalization residual = 0.0177092

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1997559131

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54453
  Minimum orthogonalization residual = 0.0177092
                127291 integrals
  iter     1 energy =  -76.0456829473 delta = 8.97621e-02
                127292 integrals
  iter     2 energy =  -76.0462240940 delta = 2.37345e-03
                127290 integrals
  iter     3 energy =  -76.0462353087 delta = 3.75697e-04
                127292 integrals
  iter     4 energy =  -76.0462361693 delta = 6.47841e-05
                127292 integrals
  iter     5 energy =  -76.0462362763 delta = 1.98067e-05
                127292 integrals
  iter     6 energy =  -76.0462362992 delta = 1.01245e-05
                127292 integrals
  iter     7 energy =  -76.0462363002 delta = 2.12405e-06
                127292 integrals
  iter     8 energy =  -76.0462363002 delta = 4.64694e-07
                127292 integrals
  iter     9 energy =  -76.0462363002 delta = 9.66044e-08
                127292 integrals
  iter    10 energy =  -76.0462363002 delta = 2.79211e-08

  HOMO is     5   A =  -0.500520
  LUMO is     6   A =   0.149770

  total scf energy =  -76.0462363002

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04497634  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03600043  4   A  4   A -> 10   A 10   A (+-+-)
     3  -0.03055327  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02767174  3   A  3   A ->  8   A  8   A (+-+-)
     5  -0.02558655  5   A  4   A -> 11   A 10   A (++++)
     6   0.02468197  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02432165  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02229306  4   A  4   A ->  8   A  8   A (+-+-)
     9   0.02143052  4   A  3   A -> 10   A 12   A (+-+-)
    10  -0.02107784  5   A  3   A -> 12   A 11   A (++++)

  RHF energy [au]:                    -76.046236300233
  MP2 correlation energy [au]:         -0.236596175724
  MP2 energy [au]:                    -76.282832475957

  D1(MP2)                =   0.00925335
  S2 matrix 1-norm       =   0.00660836
  S2 matrix inf-norm     =   0.02433743
  S2 diagnostic          =   0.00448833

  Largest S2 values (unique determinants):
     1  -0.00470503  4   A ->  6   A
     2  -0.00448000  3   A -> 12   A
     3   0.00419457  3   A ->  7   A
     4  -0.00418047  5   A -> 27   A
     5  -0.00415731  3   A -> 18   A
     6  -0.00389976  4   A -> 28   A
     7  -0.00374096  3   A -> 29   A
     8   0.00351868  2   A -> 10   A
     9  -0.00340671  3   A -> 21   A
    10   0.00333910  4   A -> 20   A

  D2(MP1) =   0.11088509

  CPHF: iter =  1 rms(P) = 0.0045794551 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021437757 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003465213 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000359831 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000076736 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010766 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000789 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000081 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0093904938  -0.0000000000  -0.0001630553
       2   H  -0.0047742325   0.0000000000   0.0038495927
       3   H  -0.0046162614   0.0000000000  -0.0036865374
  The external rank is 6

  Frequencies (cm-1; negative is imaginary):
  A1
     1  3909.84
     2  1667.02

  B1
     3  4017.79

  THERMODYNAMIC ANALYSIS:

  Contributions to the nonelectronic enthalpy at 298.15 K:
                     kJ/mol       kcal/mol
    E0vib        =   57.3888      13.7162
    Evib(T)      =    0.0064       0.0015
    Erot(T)      =    3.7185       0.8887
    Etrans(T)    =    3.7185       0.8887
    PV(T)        =    2.4790       0.5925
    Total nonelectronic enthalpy:
    H_nonel(T)   =   67.3110      16.0877

  Contributions to the entropy at 298.15 K and 1.0 atm:
                     J/(mol*K)    cal/(mol*K)
    S_trans(T,P) =  144.8020      34.6085
    S_rot(T)     =   43.7683      10.4609
    S_vib(T)     =    0.0241       0.0058
    S_el         =    0.0000       0.0000
    Total entropy:
    S_total(T,P) =  188.5944      45.0751
  
  Various data used for thermodynamic analysis:
  
  Nonlinear molecule
  Principal moments of inertia (amu*angstrom^2): 0.64246, 1.12352, 1.76598
  Point group: c2v
  Order of point group: 4
  Rotational symmetry number: 2
  Rotational temperatures (K): 37.7522, 21.5877, 13.7342
  Electronic degeneracy: 1

  MBPT2:
    Function Parameters:
      value_accuracy    = 5.739996e-07 (1.000000e-06)
      gradient_accuracy = 0.000000e+00 (4.622720e-08)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04) (computed)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [   -0.0000000000    -0.0000000000     0.3993894871]
           2     H [    0.7465910399     0.0000000000    -0.1996947435]
           3     H [   -0.7465910399     0.0000000000    -0.1996947435]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95724    1    2         O-H
        STRE       s2     0.95724    1    3         O-H
      Bends:
        BEND       b1   102.51106    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 5.739996e-09 (1.000000e-08)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c1
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [   -0.0000000000    -0.0000000000     0.3993894871]
             2     H [    0.7465910399     0.0000000000    -0.1996947435]
             3     H [   -0.7465910399     0.0000000000    -0.1996947435]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 30
        nshell = 13
        nprim  = 24
        name = "6-311G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 5 ]


  The following keywords in "h2ofrq_mp2006311gssc2voptfrq.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                         CPU  Wall
mpqc:                                  13.79 14.87
  calc:                                 6.23  6.75
    mp2-mem:                            6.19  6.71
      Laj:                              0.38  0.47
        make_gmat for Laj:              0.35  0.43
          gmat:                         0.35  0.43
      Pab and Wab:                      0.00  0.00
      Pkj and Wkj:                      0.11  0.13
        make_gmat for Wkj:              0.05  0.07
          gmat:                         0.05  0.07
      cphf:                             0.59  0.62
        gmat:                           0.54  0.57
      hcore contrib.:                   0.10  0.10
      mp2 passes:                       2.28  2.35
        1. q.b.t.:                      0.04  0.03
        2. q.b.t.:                      0.01  0.02
        3. q.t.:                        0.03  0.03
        3.qbt+4.qbt+non-sep contrib.:   1.17  1.22
        4. q.t.:                        0.02  0.02
        Pab and Wab:                    0.09  0.08
        Pkj and Wkj:                    0.01  0.02
        Waj and Laj:                    0.01  0.02
        compute ecorr:                  0.00  0.01
        divide (ia|jb)'s:               0.02  0.00
        erep+1.qt+2.qt:                 0.88  0.90
      overlap contrib.:                 0.02  0.03
      sep 2PDM contrib.:                0.77  0.98
      vector:                           1.31  1.39
        density:                        0.02  0.02
        evals:                          0.06  0.08
        extrap:                         0.06  0.08
        fock:                           0.95  1.02
          accum:                        0.00  0.00
          ao_gmat:                      0.89  0.98
            start thread:               0.89  0.86
            stop thread:                0.00  0.10
          init pmax:                    0.01  0.00
          local data:                   0.00  0.01
          setup:                        0.00  0.00
          sum:                          0.00  0.00
          symm:                         0.03  0.02
        vector:                         0.03  0.02
          density:                      0.00  0.00
          evals:                        0.00  0.00
          extrap:                       0.01  0.00
          fock:                         0.01  0.01
            accum:                      0.00  0.00
            ao_gmat:                    0.01  0.01
              start thread:             0.01  0.00
              stop thread:              0.00  0.00
            init pmax:                  0.00  0.00
            local data:                 0.00  0.00
            setup:                      0.00  0.00
            sum:                        0.00  0.00
            symm:                       0.00  0.00
  hessian:                              7.41  7.97
    mp2-mem:                            7.38  7.93
      Laj:                              0.48  0.57
        make_gmat for Laj:              0.42  0.52
          gmat:                         0.42  0.52
      Pab and Wab:                      0.00  0.00
      Pkj and Wkj:                      0.18  0.16
        make_gmat for Wkj:              0.11  0.09
          gmat:                         0.11  0.09
      cphf:                             0.68  0.74
        gmat:                           0.62  0.68
      hcore contrib.:                   0.12  0.12
      mp2 passes:                       2.77  2.82
        1. q.b.t.:                      0.04  0.03
        2. q.b.t.:                      0.02  0.03
        3. q.t.:                        0.03  0.03
        3.qbt+4.qbt+non-sep contrib.:   1.40  1.46
        4. q.t.:                        0.03  0.03
        Pab and Wab:                    0.09  0.09
        Pkj and Wkj:                    0.03  0.02
        Waj and Laj:                    0.02  0.02
        compute ecorr:                  0.00  0.01
        divide (ia|jb)'s:               0.01  0.00
        erep+1.qt+2.qt:                 1.09  1.07
      overlap contrib.:                 0.02  0.03
      sep 2PDM contrib.:                0.92  1.18
      vector:                           1.41  1.54
        density:                        0.02  0.02
        evals:                          0.08  0.09
        extrap:                         0.05  0.08
        fock:                           1.04  1.14
          accum:                        0.00  0.00
          ao_gmat:                      0.97  1.10
            start thread:               0.97  0.97
            stop thread:                0.00  0.12
          init pmax:                    0.00  0.00
          local data:                   0.02  0.01
          setup:                        0.02  0.00
          sum:                          0.00  0.00
          symm:                         0.02  0.02
  input:                                0.14  0.14

  End Time: Sat Apr  6 13:35:17 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_mp2006311gssc2voptfrq.qci0000644001335200001440000000062510250460744024417 0ustar  cljanssuserstest_symmetry:
c1 c2v
test_basis:
STO-3G 6-311G**
method:
mp2
followed:

fzv:
0
fixed:

test_method:
scf mp2
frequencies:
yes
label:
water test series
socc:
auto
state:
1
optimize:
yes
docc:
auto
fzc:
0
molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_calc:
freq optfreq
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_mp200sto3gc1frq.in0000644001335200001440000000344610250460744023273 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water test series
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
    hessian: (
      checkpoint = no
      restart = no
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
% vibrational frequency input
  freq: (
    molecule = $:molecule
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_mp200sto3gc1frq.out0000644001335200001440000013172410250460744023475 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:35:17 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 7
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2ofrq_mp200sto3gc1frq
    restart_file  = h2ofrq_mp200sto3gc1frq.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    840 Bytes
  Total memory used per node:     24200 Bytes
  Memory required for one pass:   24200 Bytes
  Minimum memory required:        8968 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

  nuclear repulsion energy =    9.1571164588

                   733 integrals
  iter     1 energy =  -74.9607024827 delta = 7.72168e-01
                   733 integrals
  iter     2 energy =  -74.9607024827 delta = 6.14966e-10

  HOMO is     5   A =  -0.386942
  LUMO is     6   A =   0.592900

  total scf energy =  -74.9607024827

  Memory used for integral intermediates: 31876 Bytes
  Memory used for integral storage:       15972802 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.

  Largest first order coefficients (unique):
     1  -0.05481866  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.03186323  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.03140095  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03056878  3   A  3   A ->  6   A  6   A (+-+-)
     5  -0.02802046  4   A  4   A ->  7   A  7   A (+-+-)
     6  -0.02720709  2   A  2   A ->  6   A  6   A (+-+-)
     7  -0.02397865  3   A  2   A ->  7   A  6   A (+-+-)
     8  -0.02153057  4   A  2   A ->  6   A  6   A (+-+-)
     9  -0.01973867  5   A  5   A ->  6   A  6   A (+-+-)
    10  -0.01868584  4   A  3   A ->  7   A  6   A (+-+-)

  RHF energy [au]:                    -74.960702482710
  MP2 correlation energy [au]:         -0.035043444833
  MP2 energy [au]:                    -74.995745927543

  Value of the MolecularEnergy:  -74.9957459275

  The external rank is 6
  Computing molecular hessian from 7 displacements:
  Starting at displacement: 0
  Hessian options: 
    displacement: 0.01 bohr
    gradient_accuracy: 1e-05 au
    eliminate_cubic_terms: yes
    only_totally_symmetric: no

  Beginning displacement 0:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1571164588

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
                   733 integrals
  iter     1 energy =  -74.9607024827 delta = 7.72168e-01
                   733 integrals
  iter     2 energy =  -74.9607024827 delta = 3.09484e-11

  HOMO is     5   A =  -0.386942
  LUMO is     6   A =   0.592900

  total scf energy =  -74.9607024827

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.05481866  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.03186323  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.03140095  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03056878  3   A  3   A ->  6   A  6   A (+-+-)
     5  -0.02802046  4   A  4   A ->  7   A  7   A (+-+-)
     6  -0.02720709  2   A  2   A ->  6   A  6   A (+-+-)
     7  -0.02397865  3   A  2   A ->  7   A  6   A (+-+-)
     8  -0.02153057  4   A  2   A ->  6   A  6   A (+-+-)
     9  -0.01973867  5   A  5   A ->  6   A  6   A (+-+-)
    10  -0.01868584  4   A  3   A ->  7   A  6   A (+-+-)

  RHF energy [au]:                    -74.960702482710
  MP2 correlation energy [au]:         -0.035043444832
  MP2 energy [au]:                    -74.995745927541

  D1(MP2)                =   0.00619445
  S2 matrix 1-norm       =   0.00705024
  S2 matrix inf-norm     =   0.00612560
  S2 diagnostic          =   0.00213415

  Largest S2 values (unique determinants):
     1   0.00612560  4   A ->  6   A
     2   0.00267857  3   A ->  7   A
     3   0.00092097  2   A ->  6   A
     4   0.00000367  1   A ->  6   A
     5   0.00000000  3   A ->  6   A
     6  -0.00000000  4   A ->  7   A
     7  -0.00000000  2   A ->  7   A
     8   0.00000000  1   A ->  7   A
     9   0.00000000  5   A ->  6   A
    10   0.00000000  5   A ->  7   A

  D2(MP1) =   0.07895280

  CPHF: iter =  1 rms(P) = 0.0027245993 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0001461834 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000006031 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000  -0.1043510724
       2   H  -0.0273216636   0.0000000000   0.0521755362
       3   H   0.0273216636   0.0000000000   0.0521755362

  Beginning displacement 1:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.90566
  Minimum orthogonalization residual = 0.34745

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1192817707

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.90566
  Minimum orthogonalization residual = 0.34745
                   733 integrals
  iter     1 energy =  -74.9611572894 delta = 7.71653e-01
                   733 integrals
  iter     2 energy =  -74.9611807976 delta = 1.99785e-03
                   733 integrals
  iter     3 energy =  -74.9611825474 delta = 6.20428e-04
                   733 integrals
  iter     4 energy =  -74.9611827322 delta = 2.62105e-04
                   733 integrals
  iter     5 energy =  -74.9611827391 delta = 4.57135e-05
                   733 integrals
  iter     6 energy =  -74.9611827392 delta = 6.27469e-06
                   733 integrals
  iter     7 energy =  -74.9611827392 delta = 3.32927e-07
                   733 integrals
  iter     8 energy =  -74.9611827392 delta = 7.82139e-08
                   733 integrals
  iter     9 energy =  -74.9611827392 delta = 1.18953e-08

  HOMO is     5   A =  -0.386770
  LUMO is     6   A =   0.589048

  total scf energy =  -74.9611827392

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.05517458  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.03237556  4   A  4   A ->  6   A  6   A (+-+-)
     3   0.03182278  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03077436  3   A  3   A ->  6   A  6   A (+-+-)
     5  -0.02818283  4   A  4   A ->  7   A  7   A (+-+-)
     6  -0.02723993  2   A  2   A ->  6   A  6   A (+-+-)
     7  -0.02400292  3   A  2   A ->  7   A  6   A (+-+-)
     8   0.02161403  4   A  2   A ->  6   A  6   A (+-+-)
     9  -0.01974926  5   A  5   A ->  6   A  6   A (+-+-)
    10   0.01888006  4   A  3   A ->  7   A  6   A (+-+-)

  RHF energy [au]:                    -74.961182739191
  MP2 correlation energy [au]:         -0.035383937578
  MP2 energy [au]:                    -74.996566676769

  D1(MP2)                =   0.00628207
  S2 matrix 1-norm       =   0.00717191
  S2 matrix inf-norm     =   0.00629111
  S2 diagnostic          =   0.00216132

  Largest S2 values (unique determinants):
     1  -0.00621807  4   A ->  6   A
     2   0.00269175  3   A ->  7   A
     3   0.00089070  2   A ->  6   A
     4   0.00007304  4   A ->  7   A
     5   0.00005960  3   A ->  6   A
     6  -0.00002655  2   A ->  7   A
     7   0.00000353  1   A ->  6   A
     8  -0.00000013  1   A ->  7   A
     9  -0.00000000  5   A ->  6   A
    10   0.00000000  5   A ->  7   A

  D2(MP1) =   0.07962200

  CPHF: iter =  1 rms(P) = 0.0027774979 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0001528227 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000006708 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000898 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000000023 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0063068666  -0.0000000000  -0.0985348426
       2   H  -0.0262676998   0.0000000000   0.0516601945
       3   H   0.0199608332  -0.0000000000   0.0468746480

  Beginning displacement 2:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.91085
  Minimum orthogonalization residual = 0.34563

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1456463235

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.91085
  Minimum orthogonalization residual = 0.34563
                   733 integrals
  iter     1 energy =  -74.9613090322 delta = 7.72581e-01
                   733 integrals
  iter     2 energy =  -74.9613184921 delta = 8.94455e-04
                   733 integrals
  iter     3 energy =  -74.9613190725 delta = 2.45754e-04
                   733 integrals
  iter     4 energy =  -74.9613191251 delta = 9.91454e-05
                   733 integrals
  iter     5 energy =  -74.9613191279 delta = 3.38275e-05
                   733 integrals
  iter     6 energy =  -74.9613191279 delta = 2.53705e-06
                   733 integrals
  iter     7 energy =  -74.9613191279 delta = 1.94550e-07
                   733 integrals
  iter     8 energy =  -74.9613191279 delta = 4.64511e-08

  HOMO is     5   A =  -0.387435
  LUMO is     6   A =   0.592973

  total scf energy =  -74.9613191279

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.05512348  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.03213588  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.03171022  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03044861  3   A  3   A ->  6   A  6   A (+-+-)
     5  -0.02819908  4   A  4   A ->  7   A  7   A (+-+-)
     6  -0.02721914  2   A  2   A ->  6   A  6   A (+-+-)
     7  -0.02396050  3   A  2   A ->  7   A  6   A (+-+-)
     8  -0.02147654  4   A  2   A ->  6   A  6   A (+-+-)
     9  -0.01969381  5   A  5   A ->  6   A  6   A (+-+-)
    10  -0.01873922  4   A  3   A ->  7   A  6   A (+-+-)

  RHF energy [au]:                    -74.961319127927
  MP2 correlation energy [au]:         -0.035238530842
  MP2 energy [au]:                    -74.996557658768

  D1(MP2)                =   0.00619476
  S2 matrix 1-norm       =   0.00702054
  S2 matrix inf-norm     =   0.00614689
  S2 diagnostic          =   0.00213615

  Largest S2 values (unique determinants):
     1   0.00613300  4   A ->  6   A
     2   0.00269373  3   A ->  7   A
     3   0.00087242  2   A ->  6   A
     4  -0.00001389  4   A ->  7   A
     5   0.00001136  3   A ->  6   A
     6  -0.00000500  2   A ->  7   A
     7   0.00000376  1   A ->  6   A
     8  -0.00000003  1   A ->  7   A
     9  -0.00000000  5   A ->  6   A
    10  -0.00000000  5   A ->  7   A

  D2(MP1) =   0.07937198

  CPHF: iter =  1 rms(P) = 0.0027338199 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0001528826 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000005890 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000183 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000000004 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0011954051   0.0000000000  -0.1008020488
       2   H  -0.0274372450   0.0000000000   0.0508590490
       3   H   0.0262418399  -0.0000000000   0.0499429998

  Beginning displacement 3:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.90787
  Minimum orthogonalization residual = 0.346217

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1353518961

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.90787
  Minimum orthogonalization residual = 0.346217
                   733 integrals
  iter     1 energy =  -74.9609498057 delta = 7.72494e-01
                   733 integrals
  iter     2 energy =  -74.9609797467 delta = 1.60298e-03
                   733 integrals
  iter     3 energy =  -74.9609813657 delta = 4.55474e-04
                   733 integrals
  iter     4 energy =  -74.9609814981 delta = 1.77877e-04
                   733 integrals
  iter     5 energy =  -74.9609815048 delta = 5.47602e-05
                   733 integrals
  iter     6 energy =  -74.9609815048 delta = 1.20937e-06
                   733 integrals
  iter     7 energy =  -74.9609815048 delta = 3.14216e-07
                   733 integrals
  iter     8 energy =  -74.9609815048 delta = 3.04387e-08

  HOMO is     5   A =  -0.386903
  LUMO is     6   A =   0.590659

  total scf energy =  -74.9609815048

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.05500299  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.03220184  4   A  4   A ->  6   A  6   A (+-+-)
     3   0.03161612  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03070809  3   A  3   A ->  6   A  6   A (+-+-)
     5  -0.02810495  4   A  4   A ->  7   A  7   A (+-+-)
     6  -0.02721089  2   A  2   A ->  6   A  6   A (+-+-)
     7  -0.02395266  3   A  2   A ->  7   A  6   A (+-+-)
     8   0.02154554  4   A  2   A ->  6   A  6   A (+-+-)
     9  -0.01973399  5   A  5   A ->  6   A  6   A (+-+-)
    10   0.01875048  4   A  3   A ->  7   A  6   A (+-+-)

  RHF energy [au]:                    -74.960981504825
  MP2 correlation energy [au]:         -0.035250976424
  MP2 energy [au]:                    -74.996232481249

  D1(MP2)                =   0.00624325
  S2 matrix 1-norm       =   0.00718752
  S2 matrix inf-norm     =   0.00630887
  S2 diagnostic          =   0.00214942

  Largest S2 values (unique determinants):
     1  -0.00617649  4   A ->  6   A
     2   0.00268553  3   A ->  7   A
     3   0.00089836  2   A ->  6   A
     4  -0.00013238  4   A ->  7   A
     5  -0.00010907  3   A ->  6   A
     6   0.00004862  2   A ->  7   A
     7   0.00000360  1   A ->  6   A
     8   0.00000025  1   A ->  7   A
     9  -0.00000000  5   A ->  6   A
    10   0.00000000  5   A ->  7   A

  D2(MP1) =   0.07955804

  CPHF: iter =  1 rms(P) = 0.0027547515 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0001506120 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000008169 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000001341 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000000042 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0116077003  -0.0000000000  -0.1008981930
       2   H  -0.0192111020   0.0000000000   0.0460406481
       3   H   0.0308188023   0.0000000000   0.0548575449

  Beginning displacement 4:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.91516
  Minimum orthogonalization residual = 0.342216

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1953923585

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.91516
  Minimum orthogonalization residual = 0.342216
                   733 integrals
  iter     1 energy =  -74.9600436846 delta = 7.73185e-01
                   733 integrals
  iter     2 energy =  -74.9600934789 delta = 3.15252e-03
                   733 integrals
  iter     3 energy =  -74.9600978373 delta = 1.02987e-03
                   733 integrals
  iter     4 energy =  -74.9600983327 delta = 4.40505e-04
                   733 integrals
  iter     5 energy =  -74.9600983488 delta = 6.91694e-05
                   733 integrals
  iter     6 energy =  -74.9600983491 delta = 9.29433e-06
                   733 integrals
  iter     7 energy =  -74.9600983491 delta = 2.30189e-07
                   733 integrals
  iter     8 energy =  -74.9600983491 delta = 7.06485e-08
                   733 integrals
  iter     9 energy =  -74.9600983491 delta = 1.02722e-08

  HOMO is     5   A =  -0.387129
  LUMO is     6   A =   0.596674

  total scf energy =  -74.9600983491

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.05443507  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.03137781  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.03094768  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03039188  3   A  3   A ->  6   A  6   A (+-+-)
     5  -0.02784208  4   A  4   A ->  7   A  7   A (+-+-)
     6  -0.02716229  2   A  2   A ->  6   A  6   A (+-+-)
     7  -0.02392613  3   A  2   A ->  7   A  6   A (+-+-)
     8  -0.02142711  4   A  2   A ->  6   A  6   A (+-+-)
     9  -0.01972372  5   A  5   A ->  6   A  6   A (+-+-)
    10  -0.01845887  4   A  3   A ->  7   A  6   A (+-+-)

  RHF energy [au]:                    -74.960098349127
  MP2 correlation energy [au]:         -0.034706822664
  MP2 energy [au]:                    -74.994805171791

  D1(MP2)                =   0.00610832
  S2 matrix 1-norm       =   0.00704759
  S2 matrix inf-norm     =   0.00610399
  S2 diagnostic          =   0.00210740

  Largest S2 values (unique determinants):
     1   0.00603349  4   A ->  6   A
     2   0.00266399  3   A ->  7   A
     3   0.00094978  2   A ->  6   A
     4   0.00007050  4   A ->  7   A
     5  -0.00006050  3   A ->  6   A
     6   0.00002724  2   A ->  7   A
     7   0.00000381  1   A ->  6   A
     8   0.00000014  1   A ->  7   A
     9  -0.00000000  5   A ->  6   A
    10   0.00000000  5   A ->  7   A

  D2(MP1) =   0.07845047

  CPHF: iter =  1 rms(P) = 0.0026727682 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0001398540 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000006774 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000865 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000000022 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0065986125   0.0000000000  -0.1103644451
       2   H  -0.0283815680  -0.0000000000   0.0526793479
       3   H   0.0349801805   0.0000000000   0.0576850971

  Beginning displacement 5:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.90992
  Minimum orthogonalization residual = 0.344173

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1683344701

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.90992
  Minimum orthogonalization residual = 0.344173
                   733 integrals
  iter     1 energy =  -74.9600379439 delta = 7.71752e-01
                   733 integrals
  iter     2 energy =  -74.9600476871 delta = 9.04870e-04
                   733 integrals
  iter     3 energy =  -74.9600482689 delta = 2.45352e-04
                   733 integrals
  iter     4 energy =  -74.9600483202 delta = 9.75308e-05
                   733 integrals
  iter     5 energy =  -74.9600483230 delta = 3.35876e-05
                   733 integrals
  iter     6 energy =  -74.9600483230 delta = 2.51925e-06
                   733 integrals
  iter     7 energy =  -74.9600483230 delta = 2.00262e-07
                   732 integrals
  iter     8 energy =  -74.9600483231 delta = 4.52742e-08

  HOMO is     5   A =  -0.386437
  LUMO is     6   A =   0.592764

  total scf energy =  -74.9600483231

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.05451771  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.03159761  4   A  4   A ->  6   A  6   A (+-+-)
     3   0.03109356  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03069199  3   A  3   A ->  6   A  6   A (+-+-)
     5  -0.02784050  4   A  4   A ->  7   A  7   A (+-+-)
     6  -0.02719522  2   A  2   A ->  6   A  6   A (+-+-)
     7  -0.02399692  3   A  2   A ->  7   A  6   A (+-+-)
     8   0.02158364  4   A  2   A ->  6   A  6   A (+-+-)
     9  -0.01978501  5   A  5   A ->  6   A  6   A (+-+-)
    10   0.01863092  4   A  3   A ->  7   A  6   A (+-+-)

  RHF energy [au]:                    -74.960048323065
  MP2 correlation energy [au]:         -0.034852987774
  MP2 energy [au]:                    -74.994901310839

  D1(MP2)                =   0.00619547
  S2 matrix 1-norm       =   0.00710315
  S2 matrix inf-norm     =   0.00613226
  S2 diagnostic          =   0.00213269

  Largest S2 values (unique determinants):
     1  -0.00611918  4   A ->  6   A
     2   0.00266454  3   A ->  7   A
     3   0.00096918  2   A ->  6   A
     4  -0.00001308  4   A ->  7   A
     5  -0.00001121  3   A ->  6   A
     6   0.00000510  2   A ->  7   A
     7   0.00000358  1   A ->  6   A
     8   0.00000003  1   A ->  7   A
     9  -0.00000000  5   A ->  6   A
    10  -0.00000000  5   A ->  7   A

  D2(MP1) =   0.07854525

  CPHF: iter =  1 rms(P) = 0.0027162117 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0001396492 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000006221 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000185 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000000004 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0012265739  -0.0000000000  -0.1078367781
       2   H  -0.0271913887  -0.0000000000   0.0534577721
       3   H   0.0284179626   0.0000000000   0.0543790060

  Beginning displacement 6:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.91298
  Minimum orthogonalization residual = 0.343196

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1794144756

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.91298
  Minimum orthogonalization residual = 0.343196
                   733 integrals
  iter     1 energy =  -74.9602230670 delta = 7.71869e-01
                   733 integrals
  iter     2 energy =  -74.9602533433 delta = 1.60962e-03
                   733 integrals
  iter     3 energy =  -74.9602549552 delta = 4.53679e-04
                   733 integrals
  iter     4 energy =  -74.9602550854 delta = 1.76744e-04
                   733 integrals
  iter     5 energy =  -74.9602550918 delta = 5.39092e-05
                   733 integrals
  iter     6 energy =  -74.9602550918 delta = 1.35415e-06
                   733 integrals
  iter     7 energy =  -74.9602550918 delta = 2.33443e-07
                   733 integrals
  iter     8 energy =  -74.9602550918 delta = 3.05434e-08

  HOMO is     5   A =  -0.386997
  LUMO is     6   A =   0.594818

  total scf energy =  -74.9602550918

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.05453540  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.03159883  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.03107390  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03052350  3   A  3   A ->  6   A  6   A (+-+-)
     5  -0.02788166  4   A  4   A ->  7   A  7   A (+-+-)
     6  -0.02716588  2   A  2   A ->  6   A  6   A (+-+-)
     7  -0.02391460  3   A  2   A ->  7   A  6   A (+-+-)
     8  -0.02145435  4   A  2   A ->  6   A  6   A (+-+-)
     9  -0.01972940  5   A  5   A ->  6   A  6   A (+-+-)
    10  -0.01850941  4   A  3   A ->  7   A  6   A (+-+-)

  RHF energy [au]:                    -74.960255091839
  MP2 correlation energy [au]:         -0.034840087300
  MP2 energy [au]:                    -74.995095179139

  D1(MP2)                =   0.00614808
  S2 matrix 1-norm       =   0.00712818
  S2 matrix inf-norm     =   0.00620295
  S2 diagnostic          =   0.00211951

  Largest S2 values (unique determinants):
     1   0.00607392  4   A ->  6   A
     2   0.00266730  3   A ->  7   A
     3   0.00094071  2   A ->  6   A
     4  -0.00012904  4   A ->  7   A
     5   0.00010982  3   A ->  6   A
     6  -0.00004941  2   A ->  7   A
     7   0.00000373  1   A ->  6   A
     8  -0.00000026  1   A ->  7   A
     9  -0.00000000  5   A ->  6   A
    10   0.00000000  5   A ->  7   A

  D2(MP1) =   0.07883536

  CPHF: iter =  1 rms(P) = 0.0026955223 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0001421431 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000008155 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000001330 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000000040 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0119306297   0.0000000000  -0.1081096154
       2   H  -0.0357772511  -0.0000000000   0.0585759594
       3   H   0.0238466213  -0.0000000000   0.0495336560
  The external rank is 6

  Frequencies (cm-1; negative is imaginary):
  A
     1  4683.85
     2  4345.91
     3  1819.07

  THERMODYNAMIC ANALYSIS:

  Contributions to the nonelectronic enthalpy at 298.15 K:
                     kJ/mol       kcal/mol
    E0vib        =   64.8904      15.5092
    Evib(T)      =    0.0034       0.0008
    Erot(T)      =    3.7185       0.8887
    Etrans(T)    =    3.7185       0.8887
    PV(T)        =    2.4790       0.5925
    Total nonelectronic enthalpy:
    H_nonel(T)   =   74.8096      17.8799

  Contributions to the entropy at 298.15 K and 1.0 atm:
                     J/(mol*K)    cal/(mol*K)
    S_trans(T,P) =  144.8020      34.6085
    S_rot(T)     =   49.3405      11.7927
    S_vib(T)     =    0.0125       0.0030
    S_el         =    0.0000       0.0000
    Total entropy:
    S_total(T,P) =  194.1550      46.4042
  
  Various data used for thermodynamic analysis:
  
  Nonlinear molecule
  Principal moments of inertia (amu*angstrom^2): 0.54952, 1.23885, 1.78837
  Point group: c1
  Order of point group: 1
  Rotational symmetry number: 1
  Rotational temperatures (K): 44.1373, 19.5780, 13.5622
  Electronic degeneracy: 1

  MBPT2:
    Function Parameters:
      value_accuracy    = 7.516419e-07 (1.000000e-06)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04) (computed)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990     0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 7.516419e-09 (1.000000e-08)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c1
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3693729440]
             2     H [    0.7839758990     0.0000000000    -0.1846864720]
             3     H [   -0.7839758990     0.0000000000    -0.1846864720]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 7
        nshell = 4
        nprim  = 12
        name = "STO-3G"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 5 ]


  The following keywords in "h2ofrq_mp200sto3gc1frq.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                        CPU Wall
mpqc:                                  0.80 0.87
  calc:                                0.04 0.05
    mp2-mem:                           0.04 0.05
      mp2 passes:                      0.01 0.01
        3. q.t.:                       0.00 0.00
        4. q.t.:                       0.00 0.00
        compute ecorr:                 0.00 0.00
        divide (ia|jb)'s:              0.00 0.00
        erep+1.qt+2.qt:                0.01 0.01
      vector:                          0.03 0.04
        density:                       0.00 0.00
        evals:                         0.00 0.00
        extrap:                        0.00 0.00
        fock:                          0.01 0.00
          accum:                       0.00 0.00
          ao_gmat:                     0.00 0.00
            start thread:              0.00 0.00
            stop thread:               0.00 0.00
          init pmax:                   0.00 0.00
          local data:                  0.00 0.00
          setup:                       0.00 0.00
          sum:                         0.00 0.00
          symm:                        0.01 0.00
        vector:                        0.01 0.02
          density:                     0.00 0.00
          evals:                       0.01 0.00
          extrap:                      0.00 0.00
          fock:                        0.00 0.01
            accum:                     0.00 0.00
            ao_gmat:                   0.00 0.01
              start thread:            0.00 0.00
              stop thread:             0.00 0.00
            init pmax:                 0.00 0.00
            local data:                0.00 0.00
            setup:                     0.00 0.00
            sum:                       0.00 0.00
            symm:                      0.00 0.00
  hessian:                             0.62 0.67
    mp2-mem:                           0.61 0.66
      Laj:                             0.04 0.05
        make_gmat for Laj:             0.02 0.03
          gmat:                        0.02 0.03
      Pab and Wab:                     0.00 0.00
      Pkj and Wkj:                     0.02 0.01
        make_gmat for Wkj:             0.00 0.00
          gmat:                        0.00 0.00
      cphf:                            0.03 0.03
        gmat:                          0.02 0.01
      hcore contrib.:                  0.04 0.03
      mp2 passes:                      0.08 0.11
        1. q.b.t.:                     0.00 0.00
        2. q.b.t.:                     0.00 0.00
        3. q.t.:                       0.00 0.00
        3.qbt+4.qbt+non-sep contrib.:  0.03 0.06
        4. q.t.:                       0.00 0.00
        Pab and Wab:                   0.00 0.00
        Pkj and Wkj:                   0.00 0.00
        Waj and Laj:                   0.00 0.00
        compute ecorr:                 0.00 0.00
        divide (ia|jb)'s:              0.00 0.00
        erep+1.qt+2.qt:                0.05 0.05
      overlap contrib.:                0.00 0.01
      sep 2PDM contrib.:               0.01 0.05
      vector:                          0.16 0.17
        density:                       0.01 0.01
        evals:                         0.01 0.01
        extrap:                        0.01 0.02
        fock:                          0.04 0.05
          accum:                       0.00 0.00
          ao_gmat:                     0.02 0.04
            start thread:              0.02 0.03
            stop thread:               0.00 0.00
          init pmax:                   0.00 0.00
          local data:                  0.00 0.00
          setup:                       0.00 0.00
          sum:                         0.00 0.00
          symm:                        0.02 0.01
  input:                               0.13 0.13

  End Time: Sat Apr  6 13:35:18 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_mp200sto3gc1frq.qci0000644001335200001440000000062110250460744023431 0ustar  cljanssuserstest_symmetry:
c1 c2v
test_basis:
STO-3G 6-311G**
method:
mp2
followed:

fzv:
0
fixed:

test_method:
scf mp2
frequencies:
yes
label:
water test series
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:
0
molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_calc:
freq optfreq
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_mp200sto3gc1optfrq.in0000644001335200001440000000344710250460744024017 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water test series
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
    hessian: (
      checkpoint = no
      restart = no
    )
  )
  optimize = yes
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
% vibrational frequency input
  freq: (
    molecule = $:molecule
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_mp200sto3gc1optfrq.out0000644001335200001440000020700710250460744024216 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:35:18 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 7
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2ofrq_mp200sto3gc1optfrq
    restart_file  = h2ofrq_mp200sto3gc1optfrq.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

  nuclear repulsion energy =    9.1571164588

                   733 integrals
  iter     1 energy =  -74.9607024827 delta = 7.72168e-01
                   733 integrals
  iter     2 energy =  -74.9607024827 delta = 6.14966e-10

  HOMO is     5   A =  -0.386942
  LUMO is     6   A =   0.592900

  total scf energy =  -74.9607024827

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.05481866  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.03186323  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.03140095  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03056878  3   A  3   A ->  6   A  6   A (+-+-)
     5  -0.02802046  4   A  4   A ->  7   A  7   A (+-+-)
     6  -0.02720709  2   A  2   A ->  6   A  6   A (+-+-)
     7  -0.02397865  3   A  2   A ->  7   A  6   A (+-+-)
     8  -0.02153057  4   A  2   A ->  6   A  6   A (+-+-)
     9  -0.01973867  5   A  5   A ->  6   A  6   A (+-+-)
    10  -0.01868584  4   A  3   A ->  7   A  6   A (+-+-)

  RHF energy [au]:                    -74.960702482710
  MP2 correlation energy [au]:         -0.035043444833
  MP2 energy [au]:                    -74.995745927543

  D1(MP2)                =   0.00619445
  S2 matrix 1-norm       =   0.00705024
  S2 matrix inf-norm     =   0.00612560
  S2 diagnostic          =   0.00213415

  Largest S2 values (unique determinants):
     1   0.00612560  4   A ->  6   A
     2   0.00267857  3   A ->  7   A
     3   0.00092097  2   A ->  6   A
     4   0.00000367  1   A ->  6   A
     5  -0.00000000  4   A ->  7   A
     6  -0.00000000  2   A ->  7   A
     7   0.00000000  3   A ->  6   A
     8   0.00000000  1   A ->  7   A
     9   0.00000000  5   A ->  6   A
    10   0.00000000  5   A ->  7   A

  D2(MP1) =   0.07895280

  CPHF: iter =  1 rms(P) = 0.0027245993 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0001461834 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000006031 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000   0.0000000000  -0.1043510724
       2   H  -0.0273216636   0.0000000000   0.0521755362
       3   H   0.0273216636   0.0000000000   0.0521755362

  Max Gradient     :   0.1043510724   0.0001000000  no
  Max Displacement :   0.1488884722   0.0001000000  no
  Gradient*Displace:   0.0238906106   0.0001000000  no

  taking step of size 0.273518

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.4481613361]
       2     H [    0.7896469990     0.0000000000    -0.2240806681]
       3     H [   -0.7896469990     0.0000000000    -0.2240806681]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.85038
  Minimum orthogonalization residual = 0.3942

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.4994987009

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.85038
  Minimum orthogonalization residual = 0.3942
                   733 integrals
  iter     1 energy =  -74.9508187755 delta = 7.64023e-01
                   733 integrals
  iter     2 energy =  -74.9599802803 delta = 4.28595e-02
                   733 integrals
  iter     3 energy =  -74.9611578756 delta = 1.56935e-02
                   733 integrals
  iter     4 energy =  -74.9613241417 delta = 7.41494e-03
                   733 integrals
  iter     5 energy =  -74.9613298663 delta = 1.10539e-03
                   733 integrals
  iter     6 energy =  -74.9613301112 delta = 2.72229e-04
                   733 integrals
  iter     7 energy =  -74.9613301112 delta = 1.51422e-06

  HOMO is     5   A =  -0.391482
  LUMO is     6   A =   0.539403

  total scf energy =  -74.9613301112

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06536758  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04381986  4   A  4   A ->  6   A  6   A (+-+-)
     3   0.04247479  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03283815  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.03148362  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02786036  2   A  2   A ->  6   A  6   A (+-+-)
     7  -0.02406719  3   A  2   A ->  7   A  6   A (+-+-)
     8   0.02235936  4   A  3   A ->  7   A  6   A (+-+-)
     9   0.02150448  4   A  2   A ->  6   A  6   A (+-+-)
    10  -0.02011542  4   A  3   A ->  7   A  6   A (++++)

  RHF energy [au]:                    -74.961330111246
  MP2 correlation energy [au]:         -0.043544241417
  MP2 energy [au]:                    -75.004874352663

  D1(MP2)                =   0.00745342
  S2 matrix 1-norm       =   0.00784567
  S2 matrix inf-norm     =   0.00744272
  S2 diagnostic          =   0.00258124

  Largest S2 values (unique determinants):
     1  -0.00744272  4   A ->  6   A
     2   0.00332784  3   A ->  7   A
     3  -0.00039919  2   A ->  6   A
     4  -0.00000376  1   A ->  6   A
     5  -0.00000000  4   A ->  7   A
     6  -0.00000000  3   A ->  6   A
     7   0.00000000  2   A ->  7   A
     8  -0.00000000  5   A ->  7   A
     9  -0.00000000  5   A ->  6   A
    10  -0.00000000  1   A ->  7   A

  D2(MP1) =   0.09410996

  CPHF: iter =  1 rms(P) = 0.0037342977 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0004164707 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000000711 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000   0.0000000000   0.0198561222
       2   H   0.0216675571   0.0000000000  -0.0099280611
       3   H  -0.0216675571  -0.0000000000  -0.0099280611

  Max Gradient     :   0.0216675571   0.0001000000  no
  Max Displacement :   0.0663291257   0.0001000000  no
  Gradient*Displace:   0.0026380642   0.0001000000  no

  taking step of size 0.080566

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.4523599771]
       2     H [    0.7545471347     0.0000000000    -0.2261799886]
       3     H [   -0.7545471347     0.0000000000    -0.2261799886]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88917
  Minimum orthogonalization residual = 0.380095

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.6942610115

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88917
  Minimum orthogonalization residual = 0.380095
                   733 integrals
  iter     1 energy =  -74.9637391968 delta = 7.80779e-01
                   733 integrals
  iter     2 energy =  -74.9640405302 delta = 6.14673e-03
                   733 integrals
  iter     3 energy =  -74.9640585642 delta = 1.25046e-03
                   733 integrals
  iter     4 energy =  -74.9640601070 delta = 4.58261e-04
                   733 integrals
  iter     5 energy =  -74.9640602204 delta = 1.54118e-04
                   733 integrals
  iter     6 energy =  -74.9640602311 delta = 6.51272e-05
                   733 integrals
  iter     7 energy =  -74.9640602311 delta = 6.88700e-09

  HOMO is     5   A =  -0.393978
  LUMO is     6   A =   0.563648

  total scf energy =  -74.9640602311

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06422900  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04146946  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.04079456  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03244808  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.02939765  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02775642  2   A  2   A ->  6   A  6   A (+-+-)
     7   0.02386669  3   A  2   A ->  7   A  6   A (+-+-)
     8  -0.02087254  4   A  3   A ->  7   A  6   A (+-+-)
     9   0.02067151  4   A  2   A ->  6   A  6   A (+-+-)
    10   0.01992201  4   A  3   A ->  7   A  6   A (++++)

  RHF energy [au]:                    -74.964060231058
  MP2 correlation energy [au]:         -0.042013329982
  MP2 energy [au]:                    -75.006073561040

  D1(MP2)                =   0.00682638
  S2 matrix 1-norm       =   0.00721903
  S2 matrix inf-norm     =   0.00681468
  S2 diagnostic          =   0.00241892

  Largest S2 values (unique determinants):
     1  -0.00681468  4   A ->  6   A
     2  -0.00345145  3   A ->  7   A
     3  -0.00039943  2   A ->  6   A
     4  -0.00000492  1   A ->  6   A
     5  -0.00000000  4   A ->  7   A
     6  -0.00000000  2   A ->  7   A
     7   0.00000000  3   A ->  6   A
     8  -0.00000000  5   A ->  6   A
     9   0.00000000  5   A ->  7   A
    10  -0.00000000  1   A ->  7   A

  D2(MP1) =   0.09184844

  CPHF: iter =  1 rms(P) = 0.0033350279 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003843243 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000000415 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000  -0.0000000000   0.0051437290
       2   H  -0.0017318901   0.0000000000  -0.0025718645
       3   H   0.0017318901  -0.0000000000  -0.0025718645

  Max Gradient     :   0.0051437290   0.0001000000  no
  Max Displacement :   0.0120367589   0.0001000000  no
  Gradient*Displace:   0.0001341252   0.0001000000  no

  taking step of size 0.022750

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.4460204515]
       2     H [    0.7609167137    -0.0000000000    -0.2230102257]
       3     H [   -0.7609167137    -0.0000000000    -0.2230102257]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88624
  Minimum orthogonalization residual = 0.378909

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.7041635390

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88624
  Minimum orthogonalization residual = 0.378909
                   733 integrals
  iter     1 energy =  -74.9644790370 delta = 7.79397e-01
                   733 integrals
  iter     2 energy =  -74.9645130048 delta = 2.48642e-03
                   733 integrals
  iter     3 energy =  -74.9645209615 delta = 1.56206e-03
                   733 integrals
  iter     4 energy =  -74.9645211818 delta = 2.67611e-04
                   733 integrals
  iter     5 energy =  -74.9645211846 delta = 2.41857e-05
                   731 integrals
  iter     6 energy =  -74.9645211847 delta = 3.27924e-06
                   733 integrals
  iter     7 energy =  -74.9645211847 delta = 2.81283e-09

  HOMO is     5   A =  -0.393301
  LUMO is     6   A =   0.563442

  total scf energy =  -74.9645211847

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06361788  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04097219  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.04027476  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03218469  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.02971002  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02772181  2   A  2   A ->  6   A  6   A (+-+-)
     7   0.02390237  3   A  2   A ->  7   A  6   A (+-+-)
     8  -0.02089459  4   A  3   A ->  7   A  6   A (+-+-)
     9   0.02085036  4   A  2   A ->  6   A  6   A (+-+-)
    10   0.01938017  4   A  3   A ->  7   A  6   A (++++)

  RHF energy [au]:                    -74.964521184694
  MP2 correlation energy [au]:         -0.041614799011
  MP2 energy [au]:                    -75.006135983705

  D1(MP2)                =   0.00684648
  S2 matrix 1-norm       =   0.00713651
  S2 matrix inf-norm     =   0.00684027
  S2 diagnostic          =   0.00240986

  Largest S2 values (unique determinants):
     1  -0.00684027  4   A ->  6   A
     2  -0.00334662  3   A ->  7   A
     3  -0.00029155  2   A ->  6   A
     4  -0.00000469  1   A ->  6   A
     5  -0.00000000  4   A ->  7   A
     6   0.00000000  3   A ->  6   A
     7   0.00000000  2   A ->  7   A
     8  -0.00000000  5   A ->  6   A
     9   0.00000000  5   A ->  7   A
    10  -0.00000000  1   A ->  7   A

  D2(MP1) =   0.09111578

  CPHF: iter =  1 rms(P) = 0.0033314085 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003659506 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000000267 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000  -0.0005227565
       2   H  -0.0000161327  -0.0000000000   0.0002613783
       3   H   0.0000161327  -0.0000000000   0.0002613783

  Max Gradient     :   0.0005227565   0.0001000000  no
  Max Displacement :   0.0008612775   0.0001000000  no
  Gradient*Displace:   0.0000006595   0.0001000000  yes

  taking step of size 0.001516

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.4464762200]
       2     H [    0.7606568325    -0.0000000000    -0.2232381100]
       3     H [   -0.7606568325    -0.0000000000    -0.2232381100]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88621
  Minimum orthogonalization residual = 0.379085

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.7021675375

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88621
  Minimum orthogonalization residual = 0.379085
                   733 integrals
  iter     1 energy =  -74.9644822329 delta = 7.78480e-01
                   733 integrals
  iter     2 energy =  -74.9644824367 delta = 2.03721e-04
                   733 integrals
  iter     3 energy =  -74.9644824746 delta = 9.55177e-05
                   733 integrals
  iter     4 energy =  -74.9644824781 delta = 3.46343e-05
                   733 integrals
  iter     5 energy =  -74.9644824782 delta = 3.92881e-06
                   733 integrals
  iter     6 energy =  -74.9644824782 delta = 6.15922e-07

  HOMO is     5   A =  -0.393337
  LUMO is     6   A =   0.563311

  total scf energy =  -74.9644824782

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06367087  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04102349  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.04032414  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03220711  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.02969912  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02772497  2   A  2   A ->  6   A  6   A (+-+-)
     7   0.02390095  3   A  2   A ->  7   A  6   A (+-+-)
     8  -0.02090227  4   A  3   A ->  7   A  6   A (+-+-)
     9   0.02084208  4   A  2   A ->  6   A  6   A (+-+-)
    10   0.01942186  4   A  3   A ->  7   A  6   A (++++)

  RHF energy [au]:                    -74.964482478211
  MP2 correlation energy [au]:         -0.041653832420
  MP2 energy [au]:                    -75.006136310631

  D1(MP2)                =   0.00684862
  S2 matrix 1-norm       =   0.00714639
  S2 matrix inf-norm     =   0.00684206
  S2 diagnostic          =   0.00241141

  Largest S2 values (unique determinants):
     1  -0.00684206  4   A ->  6   A
     2  -0.00335344  3   A ->  7   A
     3  -0.00029963  2   A ->  6   A
     4  -0.00000470  1   A ->  6   A
     5   0.00000000  3   A ->  6   A
     6  -0.00000000  2   A ->  7   A
     7  -0.00000000  4   A ->  7   A
     8  -0.00000000  1   A ->  7   A
     9   0.00000000  5   A ->  7   A
    10  -0.00000000  5   A ->  6   A

  D2(MP1) =   0.09118486

  CPHF: iter =  1 rms(P) = 0.0033340799 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003675127 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000000215 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000   0.0000140350
       2   H   0.0000126351   0.0000000000  -0.0000070175
       3   H  -0.0000126351  -0.0000000000  -0.0000070175

  Max Gradient     :   0.0000140350   0.0001000000  yes
  Max Displacement :   0.0000301392   0.0001000000  yes
  Gradient*Displace:   0.0000000009   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -75.0061363106

  The external rank is 6
  Computing molecular hessian from 7 displacements:
  Starting at displacement: 0
  Hessian options: 
    displacement: 0.01 bohr
    gradient_accuracy: 1e-05 au
    eliminate_cubic_terms: yes
    only_totally_symmetric: no

  Beginning displacement 0:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88621
  Minimum orthogonalization residual = 0.379085

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.7021675375

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88621
  Minimum orthogonalization residual = 0.379085
                   733 integrals
  iter     1 energy =  -74.9644824782 delta = 7.78557e-01
                   733 integrals
  iter     2 energy =  -74.9644824782 delta = 1.36798e-15

  HOMO is     5   A =  -0.393337
  LUMO is     6   A =   0.563311

  total scf energy =  -74.9644824782

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06367087  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04102349  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.04032414  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03220711  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.02969912  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02772497  2   A  2   A ->  6   A  6   A (+-+-)
     7   0.02390095  3   A  2   A ->  7   A  6   A (+-+-)
     8  -0.02090227  4   A  3   A ->  7   A  6   A (+-+-)
     9   0.02084208  4   A  2   A ->  6   A  6   A (+-+-)
    10   0.01942186  4   A  3   A ->  7   A  6   A (++++)

  RHF energy [au]:                    -74.964482478210
  MP2 correlation energy [au]:         -0.041653832420
  MP2 energy [au]:                    -75.006136310631

  D1(MP2)                =   0.00684862
  S2 matrix 1-norm       =   0.00714639
  S2 matrix inf-norm     =   0.00684206
  S2 diagnostic          =   0.00241141

  Largest S2 values (unique determinants):
     1  -0.00684206  4   A ->  6   A
     2  -0.00335344  3   A ->  7   A
     3  -0.00029963  2   A ->  6   A
     4  -0.00000470  1   A ->  6   A
     5  -0.00000000  4   A ->  7   A
     6   0.00000000  3   A ->  6   A
     7   0.00000000  2   A ->  7   A
     8  -0.00000000  5   A ->  6   A
     9   0.00000000  5   A ->  7   A
    10  -0.00000000  1   A ->  7   A

  D2(MP1) =   0.09118486

  CPHF: iter =  1 rms(P) = 0.0033340799 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003675127 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000000215 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000   0.0000140350
       2   H   0.0000126351  -0.0000000000  -0.0000070175
       3   H  -0.0000126351  -0.0000000000  -0.0000070175

  Beginning displacement 1:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88311
  Minimum orthogonalization residual = 0.379967

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.6885111263

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88311
  Minimum orthogonalization residual = 0.379967
                   733 integrals
  iter     1 energy =  -74.9643665796 delta = 7.78430e-01
                   733 integrals
  iter     2 energy =  -74.9643762880 delta = 8.88466e-04
                   733 integrals
  iter     3 energy =  -74.9643769078 delta = 2.51154e-04
                   733 integrals
  iter     4 energy =  -74.9643769555 delta = 8.83406e-05
                   733 integrals
  iter     5 energy =  -74.9643769582 delta = 2.77534e-05
                   733 integrals
  iter     6 energy =  -74.9643769583 delta = 4.53044e-06
                   733 integrals
  iter     7 energy =  -74.9643769583 delta = 5.78133e-07
                   733 integrals
  iter     8 energy =  -74.9643769583 delta = 1.73384e-07
                   733 integrals
  iter     9 energy =  -74.9643769583 delta = 1.04820e-08

  HOMO is     5   A =  -0.393090
  LUMO is     6   A =   0.561420

  total scf energy =  -74.9643769583

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06366996  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04117606  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.04035043  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03219221  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.02990359  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02771841  2   A  2   A ->  6   A  6   A (+-+-)
     7   0.02388664  3   A  2   A ->  7   A  6   A (+-+-)
     8  -0.02096024  4   A  3   A ->  7   A  6   A (+-+-)
     9   0.02089694  4   A  2   A ->  6   A  6   A (+-+-)
    10   0.01939019  4   A  3   A ->  7   A  6   A (++++)

  RHF energy [au]:                    -74.964376958282
  MP2 correlation energy [au]:         -0.041730803958
  MP2 energy [au]:                    -75.006107762240

  D1(MP2)                =   0.00689441
  S2 matrix 1-norm       =   0.00726613
  S2 matrix inf-norm     =   0.00703784
  S2 diagnostic          =   0.00242214

  Largest S2 values (unique determinants):
     1  -0.00688660  4   A ->  6   A
     2  -0.00333577  3   A ->  7   A
     3  -0.00029113  2   A ->  6   A
     4   0.00015124  4   A ->  7   A
     5  -0.00008380  3   A ->  6   A
     6  -0.00001122  2   A ->  7   A
     7  -0.00000459  1   A ->  6   A
     8   0.00000017  1   A ->  7   A
     9  -0.00000000  5   A ->  6   A
    10   0.00000000  5   A ->  7   A

  D2(MP1) =   0.09131712

  CPHF: iter =  1 rms(P) = 0.0033613909 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003681602 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000003909 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000207 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000000015 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0048799406  -0.0000000000   0.0007356636
       2   H  -0.0005095053   0.0000000000   0.0017686842
       3   H  -0.0043704354  -0.0000000000  -0.0025043478

  Beginning displacement 2:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88633
  Minimum orthogonalization residual = 0.379734

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.6939359386

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88633
  Minimum orthogonalization residual = 0.379734
                   733 integrals
  iter     1 energy =  -74.9642475896 delta = 7.78436e-01
                   733 integrals
  iter     2 energy =  -74.9642564765 delta = 1.09289e-03
                   733 integrals
  iter     3 energy =  -74.9642583651 delta = 6.81815e-04
                   733 integrals
  iter     4 energy =  -74.9642584548 delta = 1.82099e-04
                   733 integrals
  iter     5 energy =  -74.9642584554 delta = 1.12371e-05
                   733 integrals
  iter     6 energy =  -74.9642584554 delta = 1.04644e-06
                   733 integrals
  iter     7 energy =  -74.9642584554 delta = 3.16863e-07
                   733 integrals
  iter     8 energy =  -74.9642584554 delta = 6.61482e-08

  HOMO is     5   A =  -0.393528
  LUMO is     6   A =   0.562648

  total scf energy =  -74.9642584554

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06384875  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04131284  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.04044322  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03226761  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.02969627  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02771455  2   A  2   A ->  6   A  6   A (+-+-)
     7   0.02382350  3   A  2   A ->  7   A  6   A (+-+-)
     8  -0.02082291  4   A  3   A ->  7   A  6   A (+-+-)
     9   0.02075316  4   A  2   A ->  6   A  6   A (+-+-)
    10   0.01962031  4   A  3   A ->  7   A  6   A (++++)

  RHF energy [au]:                    -74.964258455386
  MP2 correlation energy [au]:         -0.041833649435
  MP2 energy [au]:                    -75.006092104820

  D1(MP2)                =   0.00685601
  S2 matrix 1-norm       =   0.00731166
  S2 matrix inf-norm     =   0.00706399
  S2 diagnostic          =   0.00241821

  Largest S2 values (unique determinants):
     1  -0.00684408  4   A ->  6   A
     2  -0.00338484  3   A ->  7   A
     3  -0.00033945  2   A ->  6   A
     4   0.00021991  4   A ->  7   A
     5  -0.00012339  3   A ->  6   A
     6  -0.00001412  2   A ->  7   A
     7  -0.00000475  1   A ->  6   A
     8   0.00000024  1   A ->  7   A
     9  -0.00000000  5   A ->  6   A
    10   0.00000000  5   A ->  7   A

  D2(MP1) =   0.09156063

  CPHF: iter =  1 rms(P) = 0.0033448014 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003749243 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000005463 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000267 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000000012 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0069068987  -0.0000000000   0.0023940845
       2   H  -0.0034915174   0.0000000000   0.0018572904
       3   H  -0.0034153813  -0.0000000000  -0.0042513749

  Beginning displacement 3:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.89084
  Minimum orthogonalization residual = 0.375915

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.7424353726

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.89084
  Minimum orthogonalization residual = 0.375915
                   733 integrals
  iter     1 energy =  -74.9648832966 delta = 7.79536e-01
                   733 integrals
  iter     2 energy =  -74.9649355542 delta = 3.24751e-03
                   733 integrals
  iter     3 energy =  -74.9649421022 delta = 1.18353e-03
                   733 integrals
  iter     4 energy =  -74.9649429355 delta = 5.21698e-04
                   733 integrals
  iter     5 energy =  -74.9649429638 delta = 8.18713e-05
                   733 integrals
  iter     6 energy =  -74.9649429647 delta = 1.56402e-05
                   733 integrals
  iter     7 energy =  -74.9649429647 delta = 4.10563e-07
                   733 integrals
  iter     8 energy =  -74.9649429647 delta = 1.76841e-07
                   733 integrals
  iter     9 energy =  -74.9649429647 delta = 1.10715e-08

  HOMO is     5   A =  -0.393309
  LUMO is     6   A =   0.567185

  total scf energy =  -74.9649429647

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06306095  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04032609  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.03968165  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03195586  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.02958045  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02767953  2   A  2   A ->  6   A  6   A (+-+-)
     7   0.02387570  3   A  2   A ->  7   A  6   A (+-+-)
     8   0.02081261  4   A  2   A ->  6   A  6   A (+-+-)
     9  -0.02065033  4   A  3   A ->  7   A  6   A (+-+-)
    10  -0.01927543  5   A  5   A ->  6   A  6   A (+-+-)

  RHF energy [au]:                    -74.964942964676
  MP2 correlation energy [au]:         -0.041142234783
  MP2 energy [au]:                    -75.006085199459

  D1(MP2)                =   0.00676321
  S2 matrix 1-norm       =   0.00704620
  S2 matrix inf-norm     =   0.00685328
  S2 diagnostic          =   0.00238055

  Largest S2 values (unique determinants):
     1  -0.00675868  4   A ->  6   A
     2  -0.00330547  3   A ->  7   A
     3  -0.00022859  2   A ->  6   A
     4   0.00009461  4   A ->  7   A
     5  -0.00005420  3   A ->  6   A
     6  -0.00000813  2   A ->  7   A
     7  -0.00000474  1   A ->  6   A
     8   0.00000011  1   A ->  7   A
     9   0.00000000  5   A ->  7   A
    10  -0.00000000  5   A ->  6   A

  D2(MP1) =   0.09033517

  CPHF: iter =  1 rms(P) = 0.0032687396 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003506043 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000002499 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000238 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000000019 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0032142753   0.0000000000  -0.0067673015
       2   H  -0.0046697986   0.0000000000   0.0047965612
       3   H   0.0014555234  -0.0000000000   0.0019707403

  Beginning displacement 4:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88933
  Minimum orthogonalization residual = 0.3781

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.7159262535

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88933
  Minimum orthogonalization residual = 0.3781
                   733 integrals
  iter     1 energy =  -74.9644790901 delta = 7.77821e-01
                   733 integrals
  iter     2 energy =  -74.9645227507 delta = 2.51066e-03
                   733 integrals
  iter     3 energy =  -74.9645274296 delta = 9.26823e-04
                   733 integrals
  iter     4 energy =  -74.9645279734 delta = 4.04332e-04
                   733 integrals
  iter     5 energy =  -74.9645279930 delta = 7.19177e-05
                   733 integrals
  iter     6 energy =  -74.9645279935 delta = 1.08759e-05
                   733 integrals
  iter     7 energy =  -74.9645279935 delta = 1.03372e-06
                   733 integrals
  iter     8 energy =  -74.9645279935 delta = 3.06997e-07
                   733 integrals
  iter     9 energy =  -74.9645279935 delta = 1.72308e-08

  HOMO is     5   A =  -0.393587
  LUMO is     6   A =   0.565018

  total scf energy =  -74.9645279935

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06360549  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04092883  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.04019584  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03217949  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.02955521  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02770748  2   A  2   A ->  6   A  6   A (+-+-)
     7   0.02384828  3   A  2   A ->  7   A  6   A (+-+-)
     8   0.02074453  4   A  2   A ->  6   A  6   A (+-+-)
     9  -0.02074131  4   A  3   A ->  7   A  6   A (+-+-)
    10   0.01945453  4   A  3   A ->  7   A  6   A (++++)

  RHF energy [au]:                    -74.964527993502
  MP2 correlation energy [au]:         -0.041579743029
  MP2 energy [au]:                    -75.006107736531

  D1(MP2)                =   0.00680431
  S2 matrix 1-norm       =   0.00719683
  S2 matrix inf-norm     =   0.00694900
  S2 diagnostic          =   0.00240119

  Largest S2 values (unique determinants):
     1  -0.00679555  4   A ->  6   A
     2  -0.00336907  3   A ->  7   A
     3  -0.00030929  2   A ->  6   A
     4  -0.00015346  4   A ->  7   A
     5   0.00008718  3   A ->  6   A
     6   0.00001070  2   A ->  7   A
     7  -0.00000480  1   A ->  6   A
     8  -0.00000017  1   A ->  7   A
     9  -0.00000000  5   A ->  6   A
    10   0.00000000  5   A ->  7   A

  D2(MP1) =   0.09111343

  CPHF: iter =  1 rms(P) = 0.0033073787 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003669729 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000003796 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000192 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000000012 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0049268296  -0.0000000000  -0.0008063330
       2   H   0.0005099667   0.0000000000  -0.0017777992
       3   H   0.0044168628  -0.0000000000   0.0025841322

  Beginning displacement 5:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88611
  Minimum orthogonalization residual = 0.378224

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.7105785357

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88611
  Minimum orthogonalization residual = 0.378224
                   733 integrals
  iter     1 energy =  -74.9646020722 delta = 7.78690e-01
                   733 integrals
  iter     2 energy =  -74.9646109282 delta = 1.09972e-03
                   733 integrals
  iter     3 energy =  -74.9646128126 delta = 6.84435e-04
                   733 integrals
  iter     4 energy =  -74.9646129023 delta = 1.82553e-04
                   733 integrals
  iter     5 energy =  -74.9646129029 delta = 1.12006e-05
                   733 integrals
  iter     6 energy =  -74.9646129029 delta = 8.99321e-07
                   733 integrals
  iter     7 energy =  -74.9646129029 delta = 2.00236e-07
                   733 integrals
  iter     8 energy =  -74.9646129029 delta = 5.86440e-08

  HOMO is     5   A =  -0.393150
  LUMO is     6   A =   0.563615

  total scf energy =  -74.9646129029

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06335907  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04084757  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.03999748  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03206038  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.02982259  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02768672  2   A  2   A ->  6   A  6   A (+-+-)
     7   0.02384303  3   A  2   A ->  7   A  6   A (+-+-)
     8   0.02084420  4   A  2   A ->  6   A  6   A (+-+-)
     9  -0.02077343  4   A  3   A ->  7   A  6   A (+-+-)
    10  -0.01928893  5   A  5   A ->  6   A  6   A (+-+-)

  RHF energy [au]:                    -74.964612902863
  MP2 correlation energy [au]:         -0.041478625973
  MP2 energy [au]:                    -75.006091528836

  D1(MP2)                =   0.00684276
  S2 matrix 1-norm       =   0.00722073
  S2 matrix inf-norm     =   0.00704706
  S2 diagnostic          =   0.00240517

  Largest S2 values (unique determinants):
     1  -0.00683442  4   A ->  6   A
     2  -0.00331822  3   A ->  7   A
     3  -0.00026227  2   A ->  6   A
     4  -0.00021264  4   A ->  7   A
     5   0.00011940  3   A ->  6   A
     6   0.00001700  2   A ->  7   A
     7  -0.00000464  1   A ->  6   A
     8  -0.00000024  1   A ->  7   A
     9  -0.00000000  5   A ->  6   A
    10   0.00000000  5   A ->  7   A

  D2(MP1) =   0.09093013

  CPHF: iter =  1 rms(P) = 0.0033238804 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003603448 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000005494 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000302 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000000025 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0070389532  -0.0000000000  -0.0025243112
       2   H   0.0035085066   0.0000000000  -0.0018227219
       3   H   0.0035304466  -0.0000000000   0.0043470331

  Beginning displacement 6:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88158
  Minimum orthogonalization residual = 0.382214

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.6622493011

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88158
  Minimum orthogonalization residual = 0.382214
                   733 integrals
  iter     1 energy =  -74.9638549708 delta = 7.77615e-01
                   733 integrals
  iter     2 energy =  -74.9639066176 delta = 3.20314e-03
                   733 integrals
  iter     3 energy =  -74.9639130730 delta = 1.15997e-03
                   733 integrals
  iter     4 energy =  -74.9639139234 delta = 5.22178e-04
                   733 integrals
  iter     5 energy =  -74.9639139540 delta = 8.40747e-05
                   733 integrals
  iter     6 energy =  -74.9639139550 delta = 1.73825e-05
                   733 integrals
  iter     7 energy =  -74.9639139550 delta = 3.77144e-07
                   733 integrals
  iter     8 energy =  -74.9639139550 delta = 1.66890e-07
                   733 integrals
  iter     9 energy =  -74.9639139550 delta = 1.15441e-08

  HOMO is     5   A =  -0.393373
  LUMO is     6   A =   0.559381

  total scf energy =  -74.9639139550

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06425898  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04174873  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.04092827  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03244168  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.02984243  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02776024  2   A  2   A ->  6   A  6   A (+-+-)
     7   0.02389689  3   A  2   A ->  7   A  6   A (+-+-)
     8  -0.02111338  4   A  3   A ->  7   A  6   A (+-+-)
     9   0.02085117  4   A  2   A ->  6   A  6   A (+-+-)
    10   0.01981489  4   A  3   A ->  7   A  6   A (++++)

  RHF energy [au]:                    -74.963913955031
  MP2 correlation energy [au]:         -0.042171875331
  MP2 energy [au]:                    -75.006085830362

  D1(MP2)                =   0.00693422
  S2 matrix 1-norm       =   0.00735538
  S2 matrix inf-norm     =   0.00702320
  S2 diagnostic          =   0.00244255

  Largest S2 values (unique determinants):
     1  -0.00692349  4   A ->  6   A
     2  -0.00340204  3   A ->  7   A
     3  -0.00037241  2   A ->  6   A
     4  -0.00009970  4   A ->  7   A
     5   0.00005482  3   A ->  6   A
     6   0.00000577  2   A ->  7   A
     7  -0.00000466  1   A ->  6   A
     8  -0.00000011  1   A ->  7   A
     9   0.00000000  5   A ->  6   A
    10  -0.00000000  5   A ->  7   A

  D2(MP1) =   0.09206528

  CPHF: iter =  1 rms(P) = 0.0034002344 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003850179 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000002516 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000153 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000000014 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0030353126   0.0000000000   0.0066310029
       2   H   0.0044909300  -0.0000000000  -0.0046534166
       3   H  -0.0014556174  -0.0000000000  -0.0019775863
  The external rank is 6

  Frequencies (cm-1; negative is imaginary):
  A
     1  4058.39
     2  3799.28
     3  2075.22

  THERMODYNAMIC ANALYSIS:

  Contributions to the nonelectronic enthalpy at 298.15 K:
                     kJ/mol       kcal/mol
    E0vib        =   59.4119      14.1998
    Evib(T)      =    0.0011       0.0003
    Erot(T)      =    3.7185       0.8887
    Etrans(T)    =    3.7185       0.8887
    PV(T)        =    2.4790       0.5925
    Total nonelectronic enthalpy:
    H_nonel(T)   =   69.3289      16.5700

  Contributions to the entropy at 298.15 K and 1.0 atm:
                     J/(mol*K)    cal/(mol*K)
    S_trans(T,P) =  144.8020      34.6085
    S_rot(T)     =   51.0660      12.2051
    S_vib(T)     =    0.0041       0.0010
    S_el         =    0.0000       0.0000
    Total entropy:
    S_total(T,P) =  195.8720      46.8145
  
  Various data used for thermodynamic analysis:
  
  Nonlinear molecule
  Principal moments of inertia (amu*angstrom^2): 0.80288, 1.16625, 1.96913
  Point group: c1
  Order of point group: 1
  Rotational symmetry number: 1
  Rotational temperatures (K): 30.2092, 20.7967, 12.3172
  Electronic degeneracy: 1

  MBPT2:
    Function Parameters:
      value_accuracy    = 7.395588e-08 (1.000000e-06)
      gradient_accuracy = 0.000000e+00 (4.289606e-07)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04) (computed)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [   -0.0000000000    -0.0000000000     0.4464762200]
           2     H [    0.7606568325    -0.0000000000    -0.2232381100]
           3     H [   -0.7606568325    -0.0000000000    -0.2232381100]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     1.01347    1    2         O-H
        STRE       s2     1.01347    1    3         O-H
      Bends:
        BEND       b1    97.27590    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 7.395588e-10 (1.000000e-08)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c1
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [   -0.0000000000    -0.0000000000     0.4464762200]
             2     H [    0.7606568325    -0.0000000000    -0.2232381100]
             3     H [   -0.7606568325    -0.0000000000    -0.2232381100]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 7
        nshell = 4
        nprim  = 12
        name = "STO-3G"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 5 ]


  The following keywords in "h2ofrq_mp200sto3gc1optfrq.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                        CPU Wall
mpqc:                                  1.23 1.31
  calc:                                0.42 0.50
    mp2-mem:                           0.39 0.48
      Laj:                             0.02 0.03
        make_gmat for Laj:             0.01 0.02
          gmat:                        0.01 0.02
      Pab and Wab:                     0.00 0.00
      Pkj and Wkj:                     0.00 0.01
        make_gmat for Wkj:             0.00 0.00
          gmat:                        0.00 0.00
      cphf:                            0.00 0.02
        gmat:                          0.00 0.01
      hcore contrib.:                  0.00 0.02
      mp2 passes:                      0.05 0.08
        1. q.b.t.:                     0.00 0.00
        2. q.b.t.:                     0.00 0.00
        3. q.t.:                       0.00 0.00
        3.qbt+4.qbt+non-sep contrib.:  0.02 0.04
        4. q.t.:                       0.00 0.00
        Pab and Wab:                   0.00 0.00
        Pkj and Wkj:                   0.00 0.00
        Waj and Laj:                   0.00 0.00
        compute ecorr:                 0.00 0.00
        divide (ia|jb)'s:              0.00 0.00
        erep+1.qt+2.qt:                0.03 0.04
      overlap contrib.:                0.00 0.01
      sep 2PDM contrib.:               0.03 0.03
      vector:                          0.12 0.13
        density:                       0.00 0.00
        evals:                         0.01 0.01
        extrap:                        0.01 0.01
        fock:                          0.02 0.03
          accum:                       0.00 0.00
          ao_gmat:                     0.02 0.03
            start thread:              0.02 0.02
            stop thread:               0.00 0.00
          init pmax:                   0.00 0.00
          local data:                  0.00 0.00
          setup:                       0.00 0.00
          sum:                         0.00 0.00
          symm:                        0.00 0.00
        vector:                        0.03 0.02
          density:                     0.00 0.00
          evals:                       0.00 0.00
          extrap:                      0.00 0.00
          fock:                        0.02 0.01
            accum:                     0.00 0.00
            ao_gmat:                   0.02 0.01
              start thread:            0.02 0.00
              stop thread:             0.00 0.00
            init pmax:                 0.00 0.00
            local data:                0.00 0.00
            setup:                     0.00 0.00
            sum:                       0.00 0.00
            symm:                      0.00 0.00
  hessian:                             0.67 0.68
    mp2-mem:                           0.66 0.66
      Laj:                             0.04 0.04
        make_gmat for Laj:             0.01 0.03
          gmat:                        0.01 0.03
      Pab and Wab:                     0.00 0.00
      Pkj and Wkj:                     0.02 0.01
        make_gmat for Wkj:             0.01 0.00
          gmat:                        0.01 0.00
      cphf:                            0.03 0.03
        gmat:                          0.00 0.01
      hcore contrib.:                  0.05 0.03
      mp2 passes:                      0.10 0.11
        1. q.b.t.:                     0.00 0.00
        2. q.b.t.:                     0.00 0.00
        3. q.t.:                       0.00 0.00
        3.qbt+4.qbt+non-sep contrib.:  0.05 0.06
        4. q.t.:                       0.00 0.00
        Pab and Wab:                   0.00 0.00
        Pkj and Wkj:                   0.00 0.00
        Waj and Laj:                   0.00 0.00
        compute ecorr:                 0.00 0.00
        divide (ia|jb)'s:              0.00 0.00
        erep+1.qt+2.qt:                0.05 0.05
      overlap contrib.:                0.01 0.01
      sep 2PDM contrib.:               0.02 0.05
      vector:                          0.17 0.17
        density:                       0.01 0.01
        evals:                         0.02 0.01
        extrap:                        0.01 0.02
        fock:                          0.05 0.05
          accum:                       0.00 0.00
          ao_gmat:                     0.04 0.04
            start thread:              0.02 0.03
            stop thread:               0.01 0.00
          init pmax:                   0.01 0.00
          local data:                  0.00 0.00
          setup:                       0.00 0.00
          sum:                         0.00 0.00
          symm:                        0.00 0.01
  input:                               0.13 0.13

  End Time: Sat Apr  6 13:35:19 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_mp200sto3gc1optfrq.qci0000644001335200001440000000062210250460744024155 0ustar  cljanssuserstest_symmetry:
c1 c2v
test_basis:
STO-3G 6-311G**
method:
mp2
followed:

fzv:
0
fixed:

test_method:
scf mp2
frequencies:
yes
label:
water test series
socc:
auto
state:
1
optimize:
yes
docc:
auto
fzc:
0
molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_calc:
freq optfreq
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_mp200sto3gc2vfrq.in0000644001335200001440000000360010250460744023452 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water test series
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
    hessian: (
      point_group: symmetry = C2V
      checkpoint = no
      restart = no
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
% vibrational frequency input
  freq: (
    point_group: symmetry = C2V
    molecule = $:molecule
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_mp200sto3gc2vfrq.out0000644001335200001440000011706010250460744023661 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:35:19 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 7
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2ofrq_mp200sto3gc2vfrq
    restart_file  = h2ofrq_mp200sto3gc2vfrq.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    840 Bytes
  Total memory used per node:     24200 Bytes
  Memory required for one pass:   24200 Bytes
  Minimum memory required:        8968 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

  nuclear repulsion energy =    9.1571164588

                   733 integrals
  iter     1 energy =  -74.9607024827 delta = 7.72168e-01
                   733 integrals
  iter     2 energy =  -74.9607024827 delta = 6.14966e-10

  HOMO is     5   A =  -0.386942
  LUMO is     6   A =   0.592900

  total scf energy =  -74.9607024827

  Memory used for integral intermediates: 31876 Bytes
  Memory used for integral storage:       15972802 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.

  Largest first order coefficients (unique):
     1  -0.05481866  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.03186323  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.03140095  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03056878  3   A  3   A ->  6   A  6   A (+-+-)
     5  -0.02802046  4   A  4   A ->  7   A  7   A (+-+-)
     6  -0.02720709  2   A  2   A ->  6   A  6   A (+-+-)
     7  -0.02397865  3   A  2   A ->  7   A  6   A (+-+-)
     8  -0.02153057  4   A  2   A ->  6   A  6   A (+-+-)
     9  -0.01973867  5   A  5   A ->  6   A  6   A (+-+-)
    10  -0.01868584  4   A  3   A ->  7   A  6   A (+-+-)

  RHF energy [au]:                    -74.960702482710
  MP2 correlation energy [au]:         -0.035043444833
  MP2 energy [au]:                    -74.995745927543

  Value of the MolecularEnergy:  -74.9957459275

  The external rank is 6
  Computing molecular hessian from 6 displacements:
  Starting at displacement: 0
  Hessian options: 
    displacement: 0.01 bohr
    gradient_accuracy: 1e-05 au
    eliminate_cubic_terms: yes
    only_totally_symmetric: no

  Beginning displacement 0:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1571164588

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
                   733 integrals
  iter     1 energy =  -74.9607024827 delta = 7.72168e-01
                   733 integrals
  iter     2 energy =  -74.9607024827 delta = 3.09484e-11

  HOMO is     5   A =  -0.386942
  LUMO is     6   A =   0.592900

  total scf energy =  -74.9607024827

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.05481866  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.03186323  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.03140095  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03056878  3   A  3   A ->  6   A  6   A (+-+-)
     5  -0.02802046  4   A  4   A ->  7   A  7   A (+-+-)
     6  -0.02720709  2   A  2   A ->  6   A  6   A (+-+-)
     7  -0.02397865  3   A  2   A ->  7   A  6   A (+-+-)
     8  -0.02153057  4   A  2   A ->  6   A  6   A (+-+-)
     9  -0.01973867  5   A  5   A ->  6   A  6   A (+-+-)
    10  -0.01868584  4   A  3   A ->  7   A  6   A (+-+-)

  RHF energy [au]:                    -74.960702482710
  MP2 correlation energy [au]:         -0.035043444832
  MP2 energy [au]:                    -74.995745927541

  D1(MP2)                =   0.00619445
  S2 matrix 1-norm       =   0.00705024
  S2 matrix inf-norm     =   0.00612560
  S2 diagnostic          =   0.00213415

  Largest S2 values (unique determinants):
     1   0.00612560  4   A ->  6   A
     2   0.00267857  3   A ->  7   A
     3   0.00092097  2   A ->  6   A
     4   0.00000367  1   A ->  6   A
     5   0.00000000  3   A ->  6   A
     6  -0.00000000  4   A ->  7   A
     7  -0.00000000  2   A ->  7   A
     8   0.00000000  1   A ->  7   A
     9   0.00000000  5   A ->  6   A
    10   0.00000000  5   A ->  7   A

  D2(MP1) =   0.07895280

  CPHF: iter =  1 rms(P) = 0.0027245993 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0001461834 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000006031 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000  -0.1043510724
       2   H  -0.0273216636   0.0000000000   0.0521755362
       3   H   0.0273216636   0.0000000000   0.0521755362

  Beginning displacement 1:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.90902
  Minimum orthogonalization residual = 0.346604

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1315880753

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.90902
  Minimum orthogonalization residual = 0.346604
                   733 integrals
  iter     1 energy =  -74.9614609243 delta = 7.71653e-01
                   733 integrals
  iter     2 energy =  -74.9614844142 delta = 2.31284e-03
                   733 integrals
  iter     3 energy =  -74.9614880008 delta = 9.87747e-04
                   733 integrals
  iter     4 energy =  -74.9614883692 delta = 3.82748e-04
                   733 integrals
  iter     5 energy =  -74.9614883754 delta = 4.11302e-05
                   733 integrals
  iter     6 energy =  -74.9614883755 delta = 4.14321e-06
                   733 integrals
  iter     7 energy =  -74.9614883755 delta = 1.12944e-09

  HOMO is     5   A =  -0.387349
  LUMO is     6   A =   0.591518

  total scf energy =  -74.9614883755

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.05525464  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.03231683  4   A  4   A ->  6   A  6   A (+-+-)
     3   0.03186682  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03052551  3   A  3   A ->  6   A  6   A (+-+-)
     5  -0.02825762  4   A  4   A ->  7   A  7   A (+-+-)
     6  -0.02723349  2   A  2   A ->  6   A  6   A (+-+-)
     7  -0.02397602  3   A  2   A ->  7   A  6   A (+-+-)
     8   0.02151386  4   A  2   A ->  6   A  6   A (+-+-)
     9  -0.01970058  5   A  5   A ->  6   A  6   A (+-+-)
    10   0.01881837  4   A  3   A ->  7   A  6   A (+-+-)

  RHF energy [au]:                    -74.961488375502
  MP2 correlation energy [au]:         -0.035361298306
  MP2 energy [au]:                    -74.996849673808

  D1(MP2)                =   0.00622787
  S2 matrix 1-norm       =   0.00703426
  S2 matrix inf-norm     =   0.00616782
  S2 diagnostic          =   0.00214636

  Largest S2 values (unique determinants):
     1  -0.00616782  4   A ->  6   A
     2   0.00269854  3   A ->  7   A
     3   0.00086273  2   A ->  6   A
     4   0.00000371  1   A ->  6   A
     5  -0.00000000  2   A ->  7   A
     6   0.00000000  4   A ->  7   A
     7  -0.00000000  3   A ->  6   A
     8  -0.00000000  5   A ->  6   A
     9  -0.00000000  1   A ->  7   A
    10  -0.00000000  5   A ->  7   A

  D2(MP1) =   0.07957792

  CPHF: iter =  1 rms(P) = 0.0027535775 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0001551833 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000005838 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000  -0.0000000000  -0.0986811215
       2   H  -0.0252418409  -0.0000000000   0.0493405607
       3   H   0.0252418409   0.0000000000   0.0493405607

  Beginning displacement 2:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.91565
  Minimum orthogonalization residual = 0.342287

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1948760979

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.91565
  Minimum orthogonalization residual = 0.342287
                   733 integrals
  iter     1 energy =  -74.9601887271 delta = 7.73561e-01
                   733 integrals
  iter     2 energy =  -74.9602556469 delta = 3.86138e-03
                   733 integrals
  iter     3 energy =  -74.9602631504 delta = 1.39208e-03
                   733 integrals
  iter     4 energy =  -74.9602640485 delta = 5.98388e-04
                   733 integrals
  iter     5 energy =  -74.9602640715 delta = 8.17901e-05
                   733 integrals
  iter     6 energy =  -74.9602640718 delta = 9.62819e-06
                   733 integrals
  iter     7 energy =  -74.9602640718 delta = 2.88662e-09

  HOMO is     5   A =  -0.387285
  LUMO is     6   A =   0.597039

  total scf energy =  -74.9602640718

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.05451007  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.03140777  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.03102120  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03032835  3   A  3   A ->  6   A  6   A (+-+-)
     5  -0.02788955  4   A  4   A ->  7   A  7   A (+-+-)
     6  -0.02716857  2   A  2   A ->  6   A  6   A (+-+-)
     7  -0.02393160  3   A  2   A ->  7   A  6   A (+-+-)
     8  -0.02141407  4   A  2   A ->  6   A  6   A (+-+-)
     9  -0.01971157  5   A  5   A ->  6   A  6   A (+-+-)
    10  -0.01847560  4   A  3   A ->  7   A  6   A (+-+-)

  RHF energy [au]:                    -74.960264071825
  MP2 correlation energy [au]:         -0.034736805227
  MP2 energy [au]:                    -74.995000877052

  D1(MP2)                =   0.00610159
  S2 matrix 1-norm       =   0.00697130
  S2 matrix inf-norm     =   0.00602899
  S2 diagnostic          =   0.00210586

  Largest S2 values (unique determinants):
     1   0.00602899  4   A ->  6   A
     2   0.00266781  3   A ->  7   A
     3   0.00093847  2   A ->  6   A
     4   0.00000385  1   A ->  6   A
     5   0.00000000  4   A ->  7   A
     6  -0.00000000  3   A ->  6   A
     7   0.00000000  2   A ->  7   A
     8  -0.00000000  5   A ->  6   A
     9  -0.00000000  5   A ->  7   A
    10   0.00000000  1   A ->  7   A

  D2(MP1) =   0.07844626

  CPHF: iter =  1 rms(P) = 0.0026713377 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0001412116 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000006060 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000  -0.1097546591
       2   H  -0.0318355236   0.0000000000   0.0548773296
       3   H   0.0318355236  -0.0000000000   0.0548773296

  Beginning displacement 3:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.91174
  Minimum orthogonalization residual = 0.343204

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1824897339

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.91174
  Minimum orthogonalization residual = 0.343204
                   733 integrals
  iter     1 energy =  -74.9598431101 delta = 7.72072e-01
                   733 integrals
  iter     2 energy =  -74.9598500510 delta = 1.03154e-03
                   733 integrals
  iter     3 energy =  -74.9598515143 delta = 6.35991e-04
                   733 integrals
  iter     4 energy =  -74.9598515804 delta = 1.76827e-04
                   733 integrals
  iter     5 energy =  -74.9598515806 delta = 4.75593e-06
                   733 integrals
  iter     6 energy =  -74.9598515806 delta = 9.71159e-07

  HOMO is     5   A =  -0.386525
  LUMO is     6   A =   0.594228

  total scf energy =  -74.9598515806

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.05438910  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.03141784  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.03093881  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03061369  3   A  3   A ->  6   A  6   A (+-+-)
     5  -0.02778221  4   A  4   A ->  7   A  7   A (+-+-)
     6  -0.02718083  2   A  2   A ->  6   A  6   A (+-+-)
     7  -0.02398173  3   A  2   A ->  7   A  6   A (+-+-)
     8  -0.02154554  4   A  2   A ->  6   A  6   A (+-+-)
     9  -0.01977863  5   A  5   A ->  6   A  6   A (+-+-)
    10  -0.01855307  4   A  3   A ->  7   A  6   A (+-+-)

  RHF energy [au]:                    -74.959851580593
  MP2 correlation energy [au]:         -0.034731589979
  MP2 energy [au]:                    -74.994583170572

  D1(MP2)                =   0.00616221
  S2 matrix 1-norm       =   0.00706611
  S2 matrix inf-norm     =   0.00608403
  S2 diagnostic          =   0.00212244

  Largest S2 values (unique determinants):
     1   0.00608403  4   A ->  6   A
     2   0.00265983  3   A ->  7   A
     3   0.00097844  2   A ->  6   A
     4   0.00000364  1   A ->  6   A
     5  -0.00000000  2   A ->  7   A
     6  -0.00000000  4   A ->  7   A
     7  -0.00000000  3   A ->  6   A
     8  -0.00000000  1   A ->  7   A
     9  -0.00000000  5   A ->  6   A
    10  -0.00000000  5   A ->  7   A

  D2(MP1) =   0.07833447

  CPHF: iter =  1 rms(P) = 0.0026966362 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0001374904 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000006215 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000   0.0000000000  -0.1099682554
       2   H  -0.0294414039   0.0000000000   0.0549841277
       3   H   0.0294414039  -0.0000000000   0.0549841277

  Beginning displacement 4:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.90517
  Minimum orthogonalization residual = 0.347488

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1196611049

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.90517
  Minimum orthogonalization residual = 0.347488
                   733 integrals
  iter     1 energy =  -74.9609852664 delta = 7.70825e-01
                   733 integrals
  iter     2 energy =  -74.9610517783 delta = 3.81349e-03
                   733 integrals
  iter     3 energy =  -74.9610593107 delta = 1.38253e-03
                   733 integrals
  iter     4 energy =  -74.9610602318 delta = 6.03658e-04
                   733 integrals
  iter     5 energy =  -74.9610602558 delta = 8.29099e-05
                   733 integrals
  iter     6 energy =  -74.9610602562 delta = 1.01458e-05
                   733 integrals
  iter     7 energy =  -74.9610602562 delta = 3.36368e-09

  HOMO is     5   A =  -0.386611
  LUMO is     6   A =   0.588782

  total scf energy =  -74.9610602562

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.05512919  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.03232375  4   A  4   A ->  6   A  6   A (+-+-)
     3   0.03178345  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03081010  3   A  3   A ->  6   A  6   A (+-+-)
     5  -0.02815208  4   A  4   A ->  7   A  7   A (+-+-)
     6  -0.02724500  2   A  2   A ->  6   A  6   A (+-+-)
     7  -0.02402464  3   A  2   A ->  7   A  6   A (+-+-)
     8   0.02164601  4   A  2   A ->  6   A  6   A (+-+-)
     9  -0.01976540  5   A  5   A ->  6   A  6   A (+-+-)
    10   0.01889728  4   A  3   A ->  7   A  6   A (+-+-)

  RHF energy [au]:                    -74.961060256181
  MP2 correlation energy [au]:         -0.035352779258
  MP2 energy [au]:                    -74.996413035439

  D1(MP2)                =   0.00628852
  S2 matrix 1-norm       =   0.00712984
  S2 matrix inf-norm     =   0.00622335
  S2 diagnostic          =   0.00216280

  Largest S2 values (unique determinants):
     1  -0.00622335  4   A ->  6   A
     2   0.00268918  3   A ->  7   A
     3   0.00090299  2   A ->  6   A
     4   0.00000350  1   A ->  6   A
     5  -0.00000000  3   A ->  6   A
     6  -0.00000000  2   A ->  7   A
     7   0.00000000  4   A ->  7   A
     8  -0.00000000  1   A ->  7   A
     9  -0.00000000  5   A ->  6   A
    10  -0.00000000  5   A ->  7   A

  D2(MP1) =   0.07946272

  CPHF: iter =  1 rms(P) = 0.0027787754 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0001513162 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000005998 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000  -0.0000000000  -0.0990817341
       2   H  -0.0229108151  -0.0000000000   0.0495408671
       3   H   0.0229108151   0.0000000000   0.0495408671

  Beginning displacement 5:
  Displacement is B1 in c2v.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.91043
  Minimum orthogonalization residual = 0.34465

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1574031199

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.91043
  Minimum orthogonalization residual = 0.34465
                   733 integrals
  iter     1 energy =  -74.9605659058 delta = 7.72807e-01
                   733 integrals
  iter     2 energy =  -74.9606082911 delta = 2.21079e-03
                   733 integrals
  iter     3 energy =  -74.9606103086 delta = 5.65937e-04
                   733 integrals
  iter     4 energy =  -74.9606104321 delta = 1.91022e-04
                   733 integrals
  iter     5 energy =  -74.9606104374 delta = 4.10939e-05
                   733 integrals
  iter     6 energy =  -74.9606104375 delta = 6.11870e-06
                   732 integrals
  iter     7 energy =  -74.9606104382 delta = 6.92936e-07
                   733 integrals
  iter     8 energy =  -74.9606104375 delta = 1.30835e-07
                   733 integrals
  iter     9 energy =  -74.9606104375 delta = 1.92037e-08

  HOMO is     5   A =  -0.386950
  LUMO is     6   A =   0.592685

  total scf energy =  -74.9606104375

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.05475320  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.03191063  4   A  4   A ->  6   A  6   A (+-+-)
     3   0.03132712  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03063031  3   A  3   A ->  6   A  6   A (+-+-)
     5  -0.02798486  4   A  4   A ->  7   A  7   A (+-+-)
     6  -0.02718277  2   A  2   A ->  6   A  6   A (+-+-)
     7  -0.02391996  3   A  2   A ->  7   A  6   A (+-+-)
     8   0.02149092  4   A  2   A ->  6   A  6   A (+-+-)
     9  -0.01972952  5   A  5   A ->  6   A  6   A (+-+-)
    10   0.01861244  4   A  3   A ->  7   A  6   A (+-+-)

  RHF energy [au]:                    -74.960610437492
  MP2 correlation energy [au]:         -0.035045434918
  MP2 energy [au]:                    -74.995655872410

  D1(MP2)                =   0.00619589
  S2 matrix 1-norm       =   0.00717318
  S2 matrix inf-norm     =   0.00627454
  S2 diagnostic          =   0.00213451

  Largest S2 values (unique determinants):
     1  -0.00612499  4   A ->  6   A
     2   0.00267574  3   A ->  7   A
     3   0.00091926  2   A ->  6   A
     4   0.00014956  4   A ->  7   A
     5   0.00012527  3   A ->  6   A
     6  -0.00005611  2   A ->  7   A
     7   0.00000367  1   A ->  6   A
     8  -0.00000029  1   A ->  7   A
     9  -0.00000000  5   A ->  6   A
    10  -0.00000000  5   A ->  7   A

  D2(MP1) =   0.07925916

  CPHF: iter =  1 rms(P) = 0.0027251223 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0001463810 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000008719 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000001435 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000000047 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0134753140  -0.0000000000  -0.1045300546
       2   H  -0.0341559698  -0.0000000000   0.0573773454
       3   H   0.0206806558   0.0000000000   0.0471527092
  The external rank is 6

  Frequencies (cm-1; negative is imaginary):
  A1
     1  4345.41
     2  1818.91

  B1
     3  4683.65

  THERMODYNAMIC ANALYSIS:

  Contributions to the nonelectronic enthalpy at 298.15 K:
                     kJ/mol       kcal/mol
    E0vib        =   64.8853      15.5080
    Evib(T)      =    0.0034       0.0008
    Erot(T)      =    3.7185       0.8887
    Etrans(T)    =    3.7185       0.8887
    PV(T)        =    2.4790       0.5925
    Total nonelectronic enthalpy:
    H_nonel(T)   =   74.8045      17.8787

  Contributions to the entropy at 298.15 K and 1.0 atm:
                     J/(mol*K)    cal/(mol*K)
    S_trans(T,P) =  144.8020      34.6085
    S_rot(T)     =   43.5773      10.4152
    S_vib(T)     =    0.0125       0.0030
    S_el         =    0.0000       0.0000
    Total entropy:
    S_total(T,P) =  188.3918      45.0267
  
  Various data used for thermodynamic analysis:
  
  Nonlinear molecule
  Principal moments of inertia (amu*angstrom^2): 0.54952, 1.23885, 1.78837
  Point group: c2v
  Order of point group: 4
  Rotational symmetry number: 2
  Rotational temperatures (K): 44.1373, 19.5780, 13.5622
  Electronic degeneracy: 1

  MBPT2:
    Function Parameters:
      value_accuracy    = 8.032971e-08 (1.000000e-06)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04) (computed)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990     0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 8.032971e-10 (1.000000e-08)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c1
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3693729440]
             2     H [    0.7839758990     0.0000000000    -0.1846864720]
             3     H [   -0.7839758990     0.0000000000    -0.1846864720]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 7
        nshell = 4
        nprim  = 12
        name = "STO-3G"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 5 ]


  The following keywords in "h2ofrq_mp200sto3gc2vfrq.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                        CPU Wall
mpqc:                                  0.71 0.76
  calc:                                0.06 0.05
    mp2-mem:                           0.06 0.05
      mp2 passes:                      0.01 0.01
        3. q.t.:                       0.00 0.00
        4. q.t.:                       0.00 0.00
        compute ecorr:                 0.00 0.00
        divide (ia|jb)'s:              0.00 0.00
        erep+1.qt+2.qt:                0.01 0.01
      vector:                          0.05 0.04
        density:                       0.00 0.00
        evals:                         0.01 0.00
        extrap:                        0.00 0.00
        fock:                          0.00 0.00
          accum:                       0.00 0.00
          ao_gmat:                     0.00 0.00
            start thread:              0.00 0.00
            stop thread:               0.00 0.00
          init pmax:                   0.00 0.00
          local data:                  0.00 0.00
          setup:                       0.00 0.00
          sum:                         0.00 0.00
          symm:                        0.00 0.00
        vector:                        0.03 0.02
          density:                     0.00 0.00
          evals:                       0.00 0.00
          extrap:                      0.00 0.00
          fock:                        0.01 0.01
            accum:                     0.00 0.00
            ao_gmat:                   0.01 0.01
              start thread:            0.01 0.00
              stop thread:             0.00 0.00
            init pmax:                 0.00 0.00
            local data:                0.00 0.00
            setup:                     0.00 0.00
            sum:                       0.00 0.00
            symm:                      0.00 0.00
  hessian:                             0.51 0.57
    mp2-mem:                           0.50 0.55
      Laj:                             0.04 0.04
        make_gmat for Laj:             0.02 0.02
          gmat:                        0.02 0.02
      Pab and Wab:                     0.00 0.00
      Pkj and Wkj:                     0.02 0.01
        make_gmat for Wkj:             0.01 0.00
          gmat:                        0.01 0.00
      cphf:                            0.01 0.02
        gmat:                          0.00 0.01
      hcore contrib.:                  0.03 0.02
      mp2 passes:                      0.08 0.10
        1. q.b.t.:                     0.00 0.00
        2. q.b.t.:                     0.00 0.00
        3. q.t.:                       0.00 0.00
        3.qbt+4.qbt+non-sep contrib.:  0.03 0.05
        4. q.t.:                       0.00 0.00
        Pab and Wab:                   0.00 0.00
        Pkj and Wkj:                   0.00 0.00
        Waj and Laj:                   0.00 0.00
        compute ecorr:                 0.00 0.00
        divide (ia|jb)'s:              0.00 0.00
        erep+1.qt+2.qt:                0.05 0.04
      overlap contrib.:                0.00 0.01
      sep 2PDM contrib.:               0.02 0.04
      vector:                          0.12 0.13
        density:                       0.01 0.01
        evals:                         0.01 0.01
        extrap:                        0.02 0.02
        fock:                          0.03 0.04
          accum:                       0.00 0.00
          ao_gmat:                     0.02 0.03
            start thread:              0.02 0.02
            stop thread:               0.00 0.00
          init pmax:                   0.00 0.00
          local data:                  0.01 0.00
          setup:                       0.00 0.00
          sum:                         0.00 0.00
          symm:                        0.00 0.00
  input:                               0.13 0.13

  End Time: Sat Apr  6 13:35:20 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_mp200sto3gc2vfrq.qci0000644001335200001440000000062210250460744023621 0ustar  cljanssuserstest_symmetry:
c1 c2v
test_basis:
STO-3G 6-311G**
method:
mp2
followed:

fzv:
0
fixed:

test_method:
scf mp2
frequencies:
yes
label:
water test series
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:
0
molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_calc:
freq optfreq
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_mp200sto3gc2voptfrq.in0000644001335200001440000000360110250460744024176 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water test series
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
    hessian: (
      point_group: symmetry = C2V
      checkpoint = no
      restart = no
    )
  )
  optimize = yes
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
% vibrational frequency input
  freq: (
    point_group: symmetry = C2V
    molecule = $:molecule
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_mp200sto3gc2voptfrq.out0000644001335200001440000017351610250460744024414 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:35:20 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 7
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2ofrq_mp200sto3gc2voptfrq
    restart_file  = h2ofrq_mp200sto3gc2voptfrq.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

  nuclear repulsion energy =    9.1571164588

                   733 integrals
  iter     1 energy =  -74.9607024827 delta = 7.72168e-01
                   733 integrals
  iter     2 energy =  -74.9607024827 delta = 6.14966e-10

  HOMO is     5   A =  -0.386942
  LUMO is     6   A =   0.592900

  total scf energy =  -74.9607024827

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.05481866  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.03186323  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.03140095  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03056878  3   A  3   A ->  6   A  6   A (+-+-)
     5  -0.02802046  4   A  4   A ->  7   A  7   A (+-+-)
     6  -0.02720709  2   A  2   A ->  6   A  6   A (+-+-)
     7  -0.02397865  3   A  2   A ->  7   A  6   A (+-+-)
     8  -0.02153057  4   A  2   A ->  6   A  6   A (+-+-)
     9  -0.01973867  5   A  5   A ->  6   A  6   A (+-+-)
    10  -0.01868584  4   A  3   A ->  7   A  6   A (+-+-)

  RHF energy [au]:                    -74.960702482710
  MP2 correlation energy [au]:         -0.035043444833
  MP2 energy [au]:                    -74.995745927543

  D1(MP2)                =   0.00619445
  S2 matrix 1-norm       =   0.00705024
  S2 matrix inf-norm     =   0.00612560
  S2 diagnostic          =   0.00213415

  Largest S2 values (unique determinants):
     1   0.00612560  4   A ->  6   A
     2   0.00267857  3   A ->  7   A
     3   0.00092097  2   A ->  6   A
     4   0.00000367  1   A ->  6   A
     5  -0.00000000  4   A ->  7   A
     6  -0.00000000  2   A ->  7   A
     7   0.00000000  3   A ->  6   A
     8  -0.00000000  1   A ->  7   A
     9   0.00000000  5   A ->  6   A
    10   0.00000000  5   A ->  7   A

  D2(MP1) =   0.07895280

  CPHF: iter =  1 rms(P) = 0.0027245993 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0001461834 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000006031 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000   0.0000000000  -0.1043510724
       2   H  -0.0273216636   0.0000000000   0.0521755362
       3   H   0.0273216636   0.0000000000   0.0521755362

  Max Gradient     :   0.1043510724   0.0001000000  no
  Max Displacement :   0.1488884722   0.0001000000  no
  Gradient*Displace:   0.0238906106   0.0001000000  no

  taking step of size 0.273518

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.4481613361]
       2     H [    0.7896469990     0.0000000000    -0.2240806681]
       3     H [   -0.7896469990     0.0000000000    -0.2240806681]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.85038
  Minimum orthogonalization residual = 0.3942

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.4994987009

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.85038
  Minimum orthogonalization residual = 0.3942
                   733 integrals
  iter     1 energy =  -74.9508187755 delta = 7.64023e-01
                   733 integrals
  iter     2 energy =  -74.9599802803 delta = 4.28595e-02
                   733 integrals
  iter     3 energy =  -74.9611578756 delta = 1.56935e-02
                   733 integrals
  iter     4 energy =  -74.9613241417 delta = 7.41494e-03
                   733 integrals
  iter     5 energy =  -74.9613298663 delta = 1.10539e-03
                   733 integrals
  iter     6 energy =  -74.9613301112 delta = 2.72229e-04
                   733 integrals
  iter     7 energy =  -74.9613301112 delta = 1.51422e-06

  HOMO is     5   A =  -0.391482
  LUMO is     6   A =   0.539403

  total scf energy =  -74.9613301112

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06536758  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04381986  4   A  4   A ->  6   A  6   A (+-+-)
     3   0.04247479  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03283815  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.03148362  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02786036  2   A  2   A ->  6   A  6   A (+-+-)
     7  -0.02406719  3   A  2   A ->  7   A  6   A (+-+-)
     8   0.02235936  4   A  3   A ->  7   A  6   A (+-+-)
     9   0.02150448  4   A  2   A ->  6   A  6   A (+-+-)
    10  -0.02011542  4   A  3   A ->  7   A  6   A (++++)

  RHF energy [au]:                    -74.961330111246
  MP2 correlation energy [au]:         -0.043544241417
  MP2 energy [au]:                    -75.004874352663

  D1(MP2)                =   0.00745342
  S2 matrix 1-norm       =   0.00784567
  S2 matrix inf-norm     =   0.00744272
  S2 diagnostic          =   0.00258124

  Largest S2 values (unique determinants):
     1  -0.00744272  4   A ->  6   A
     2   0.00332784  3   A ->  7   A
     3  -0.00039919  2   A ->  6   A
     4  -0.00000376  1   A ->  6   A
     5  -0.00000000  3   A ->  6   A
     6   0.00000000  2   A ->  7   A
     7   0.00000000  4   A ->  7   A
     8  -0.00000000  1   A ->  7   A
     9  -0.00000000  5   A ->  7   A
    10  -0.00000000  5   A ->  6   A

  D2(MP1) =   0.09410996

  CPHF: iter =  1 rms(P) = 0.0037342977 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0004164707 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000000711 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000   0.0198561222
       2   H   0.0216675571   0.0000000000  -0.0099280611
       3   H  -0.0216675571  -0.0000000000  -0.0099280611

  Max Gradient     :   0.0216675571   0.0001000000  no
  Max Displacement :   0.0663291257   0.0001000000  no
  Gradient*Displace:   0.0026380642   0.0001000000  no

  taking step of size 0.080566

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.4523599771]
       2     H [    0.7545471347     0.0000000000    -0.2261799886]
       3     H [   -0.7545471347     0.0000000000    -0.2261799886]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88917
  Minimum orthogonalization residual = 0.380095

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.6942610115

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88917
  Minimum orthogonalization residual = 0.380095
                   733 integrals
  iter     1 energy =  -74.9637391968 delta = 7.80779e-01
                   733 integrals
  iter     2 energy =  -74.9640405302 delta = 6.14673e-03
                   733 integrals
  iter     3 energy =  -74.9640585642 delta = 1.25046e-03
                   733 integrals
  iter     4 energy =  -74.9640601070 delta = 4.58261e-04
                   733 integrals
  iter     5 energy =  -74.9640602204 delta = 1.54118e-04
                   733 integrals
  iter     6 energy =  -74.9640602311 delta = 6.51272e-05
                   733 integrals
  iter     7 energy =  -74.9640602311 delta = 6.88700e-09

  HOMO is     5   A =  -0.393978
  LUMO is     6   A =   0.563648

  total scf energy =  -74.9640602311

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06422900  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04146946  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.04079456  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03244808  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.02939765  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02775642  2   A  2   A ->  6   A  6   A (+-+-)
     7   0.02386669  3   A  2   A ->  7   A  6   A (+-+-)
     8  -0.02087254  4   A  3   A ->  7   A  6   A (+-+-)
     9   0.02067151  4   A  2   A ->  6   A  6   A (+-+-)
    10   0.01992201  4   A  3   A ->  7   A  6   A (++++)

  RHF energy [au]:                    -74.964060231058
  MP2 correlation energy [au]:         -0.042013329982
  MP2 energy [au]:                    -75.006073561040

  D1(MP2)                =   0.00682638
  S2 matrix 1-norm       =   0.00721903
  S2 matrix inf-norm     =   0.00681468
  S2 diagnostic          =   0.00241892

  Largest S2 values (unique determinants):
     1  -0.00681468  4   A ->  6   A
     2  -0.00345145  3   A ->  7   A
     3  -0.00039943  2   A ->  6   A
     4  -0.00000492  1   A ->  6   A
     5  -0.00000000  4   A ->  7   A
     6   0.00000000  3   A ->  6   A
     7  -0.00000000  2   A ->  7   A
     8  -0.00000000  5   A ->  6   A
     9   0.00000000  5   A ->  7   A
    10   0.00000000  1   A ->  7   A

  D2(MP1) =   0.09184844

  CPHF: iter =  1 rms(P) = 0.0033350279 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003843243 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000000415 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000  -0.0000000000   0.0051437290
       2   H  -0.0017318901   0.0000000000  -0.0025718645
       3   H   0.0017318901  -0.0000000000  -0.0025718645

  Max Gradient     :   0.0051437290   0.0001000000  no
  Max Displacement :   0.0120367589   0.0001000000  no
  Gradient*Displace:   0.0001341252   0.0001000000  no

  taking step of size 0.022750

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.4460204515]
       2     H [    0.7609167137    -0.0000000000    -0.2230102257]
       3     H [   -0.7609167137    -0.0000000000    -0.2230102257]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88624
  Minimum orthogonalization residual = 0.378909

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.7041635390

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88624
  Minimum orthogonalization residual = 0.378909
                   733 integrals
  iter     1 energy =  -74.9644790370 delta = 7.79397e-01
                   733 integrals
  iter     2 energy =  -74.9645130048 delta = 2.48642e-03
                   733 integrals
  iter     3 energy =  -74.9645209615 delta = 1.56206e-03
                   733 integrals
  iter     4 energy =  -74.9645211818 delta = 2.67611e-04
                   733 integrals
  iter     5 energy =  -74.9645211846 delta = 2.41857e-05
                   731 integrals
  iter     6 energy =  -74.9645211847 delta = 3.27924e-06
                   733 integrals
  iter     7 energy =  -74.9645211847 delta = 2.81282e-09

  HOMO is     5   A =  -0.393301
  LUMO is     6   A =   0.563442

  total scf energy =  -74.9645211847

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06361788  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04097219  4   A  4   A ->  6   A  6   A (+-+-)
     3   0.04027476  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03218469  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.02971002  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02772181  2   A  2   A ->  6   A  6   A (+-+-)
     7  -0.02390237  3   A  2   A ->  7   A  6   A (+-+-)
     8   0.02089459  4   A  3   A ->  7   A  6   A (+-+-)
     9   0.02085036  4   A  2   A ->  6   A  6   A (+-+-)
    10  -0.01938017  4   A  3   A ->  7   A  6   A (++++)

  RHF energy [au]:                    -74.964521184694
  MP2 correlation energy [au]:         -0.041614799011
  MP2 energy [au]:                    -75.006135983705

  D1(MP2)                =   0.00684648
  S2 matrix 1-norm       =   0.00713651
  S2 matrix inf-norm     =   0.00684027
  S2 diagnostic          =   0.00240986

  Largest S2 values (unique determinants):
     1  -0.00684027  4   A ->  6   A
     2   0.00334662  3   A ->  7   A
     3  -0.00029155  2   A ->  6   A
     4  -0.00000469  1   A ->  6   A
     5   0.00000000  4   A ->  7   A
     6  -0.00000000  2   A ->  7   A
     7  -0.00000000  3   A ->  6   A
     8   0.00000000  1   A ->  7   A
     9  -0.00000000  5   A ->  7   A
    10   0.00000000  5   A ->  6   A

  D2(MP1) =   0.09111578

  CPHF: iter =  1 rms(P) = 0.0033314085 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003659506 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000000267 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000  -0.0005227565
       2   H  -0.0000161327   0.0000000000   0.0002613783
       3   H   0.0000161327  -0.0000000000   0.0002613783

  Max Gradient     :   0.0005227565   0.0001000000  no
  Max Displacement :   0.0008612775   0.0001000000  no
  Gradient*Displace:   0.0000006595   0.0001000000  yes

  taking step of size 0.001516

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.4464762200]
       2     H [    0.7606568325    -0.0000000000    -0.2232381100]
       3     H [   -0.7606568325    -0.0000000000    -0.2232381100]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88621
  Minimum orthogonalization residual = 0.379085

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.7021675375

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88621
  Minimum orthogonalization residual = 0.379085
                   733 integrals
  iter     1 energy =  -74.9644822329 delta = 7.78480e-01
                   733 integrals
  iter     2 energy =  -74.9644824367 delta = 2.03721e-04
                   733 integrals
  iter     3 energy =  -74.9644824746 delta = 9.55177e-05
                   733 integrals
  iter     4 energy =  -74.9644824781 delta = 3.46343e-05
                   733 integrals
  iter     5 energy =  -74.9644824782 delta = 3.92881e-06
                   733 integrals
  iter     6 energy =  -74.9644824782 delta = 6.15922e-07

  HOMO is     5   A =  -0.393337
  LUMO is     6   A =   0.563311

  total scf energy =  -74.9644824782

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06367087  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04102349  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.04032414  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03220711  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.02969912  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02772497  2   A  2   A ->  6   A  6   A (+-+-)
     7   0.02390095  3   A  2   A ->  7   A  6   A (+-+-)
     8  -0.02090227  4   A  3   A ->  7   A  6   A (+-+-)
     9   0.02084208  4   A  2   A ->  6   A  6   A (+-+-)
    10   0.01942186  4   A  3   A ->  7   A  6   A (++++)

  RHF energy [au]:                    -74.964482478210
  MP2 correlation energy [au]:         -0.041653832420
  MP2 energy [au]:                    -75.006136310631

  D1(MP2)                =   0.00684862
  S2 matrix 1-norm       =   0.00714639
  S2 matrix inf-norm     =   0.00684206
  S2 diagnostic          =   0.00241141

  Largest S2 values (unique determinants):
     1  -0.00684206  4   A ->  6   A
     2  -0.00335344  3   A ->  7   A
     3  -0.00029963  2   A ->  6   A
     4  -0.00000470  1   A ->  6   A
     5  -0.00000000  4   A ->  7   A
     6   0.00000000  3   A ->  6   A
     7   0.00000000  2   A ->  7   A
     8   0.00000000  1   A ->  7   A
     9   0.00000000  5   A ->  7   A
    10  -0.00000000  5   A ->  6   A

  D2(MP1) =   0.09118486

  CPHF: iter =  1 rms(P) = 0.0033340799 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003675127 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000000215 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000   0.0000140350
       2   H   0.0000126351   0.0000000000  -0.0000070175
       3   H  -0.0000126351  -0.0000000000  -0.0000070175

  Max Gradient     :   0.0000140350   0.0001000000  yes
  Max Displacement :   0.0000301392   0.0001000000  yes
  Gradient*Displace:   0.0000000009   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -75.0061363106

  The external rank is 6
  Computing molecular hessian from 6 displacements:
  Starting at displacement: 0
  Hessian options: 
    displacement: 0.01 bohr
    gradient_accuracy: 1e-05 au
    eliminate_cubic_terms: yes
    only_totally_symmetric: no

  Beginning displacement 0:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88621
  Minimum orthogonalization residual = 0.379085

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.7021675375

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88621
  Minimum orthogonalization residual = 0.379085
                   733 integrals
  iter     1 energy =  -74.9644824782 delta = 7.78557e-01
                   733 integrals
  iter     2 energy =  -74.9644824782 delta = 1.40051e-15

  HOMO is     5   A =  -0.393337
  LUMO is     6   A =   0.563311

  total scf energy =  -74.9644824782

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06367087  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04102349  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.04032414  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03220711  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.02969912  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02772497  2   A  2   A ->  6   A  6   A (+-+-)
     7   0.02390095  3   A  2   A ->  7   A  6   A (+-+-)
     8  -0.02090227  4   A  3   A ->  7   A  6   A (+-+-)
     9   0.02084208  4   A  2   A ->  6   A  6   A (+-+-)
    10   0.01942186  4   A  3   A ->  7   A  6   A (++++)

  RHF energy [au]:                    -74.964482478211
  MP2 correlation energy [au]:         -0.041653832420
  MP2 energy [au]:                    -75.006136310631

  D1(MP2)                =   0.00684862
  S2 matrix 1-norm       =   0.00714639
  S2 matrix inf-norm     =   0.00684206
  S2 diagnostic          =   0.00241141

  Largest S2 values (unique determinants):
     1  -0.00684206  4   A ->  6   A
     2  -0.00335344  3   A ->  7   A
     3  -0.00029963  2   A ->  6   A
     4  -0.00000470  1   A ->  6   A
     5   0.00000000  3   A ->  6   A
     6  -0.00000000  4   A ->  7   A
     7   0.00000000  2   A ->  7   A
     8   0.00000000  1   A ->  7   A
     9   0.00000000  5   A ->  7   A
    10  -0.00000000  5   A ->  6   A

  D2(MP1) =   0.09118486

  CPHF: iter =  1 rms(P) = 0.0033340799 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003675127 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000000215 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000   0.0000140350
       2   H   0.0000126351   0.0000000000  -0.0000070175
       3   H  -0.0000126351  -0.0000000000  -0.0000070175

  Beginning displacement 1:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88071
  Minimum orthogonalization residual = 0.381956

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.6643981869

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88071
  Minimum orthogonalization residual = 0.381956
                   733 integrals
  iter     1 energy =  -74.9640159329 delta = 7.78048e-01
                   733 integrals
  iter     2 energy =  -74.9640301603 delta = 1.67039e-03
                   733 integrals
  iter     3 energy =  -74.9640311500 delta = 4.34112e-04
                   733 integrals
  iter     4 energy =  -74.9640312529 delta = 1.82410e-04
                   733 integrals
  iter     5 energy =  -74.9640312587 delta = 3.37620e-05
                   733 integrals
  iter     6 energy =  -74.9640312592 delta = 1.32138e-05
                   733 integrals
  iter     7 energy =  -74.9640312592 delta = 1.30073e-09

  HOMO is     5   A =  -0.393181
  LUMO is     6   A =   0.559287

  total scf energy =  -74.9640312592

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06411130  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04161053  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.04081493  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03238074  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.02991942  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02775659  2   A  2   A ->  6   A  6   A (+-+-)
     7   0.02392133  3   A  2   A ->  7   A  6   A (+-+-)
     8  -0.02114401  4   A  3   A ->  7   A  6   A (+-+-)
     9   0.02091058  4   A  2   A ->  6   A  6   A (+-+-)
    10   0.01967092  4   A  3   A ->  7   A  6   A (++++)

  RHF energy [au]:                    -74.964031259189
  MP2 correlation energy [au]:         -0.042068621815
  MP2 energy [au]:                    -75.006099881005

  D1(MP2)                =   0.00694154
  S2 matrix 1-norm       =   0.00728083
  S2 matrix inf-norm     =   0.00693305
  S2 diagnostic          =   0.00244076

  Largest S2 values (unique determinants):
     1  -0.00693305  4   A ->  6   A
     2  -0.00337464  3   A ->  7   A
     3  -0.00034319  2   A ->  6   A
     4  -0.00000460  1   A ->  6   A
     5   0.00000000  3   A ->  6   A
     6  -0.00000000  4   A ->  7   A
     7  -0.00000000  2   A ->  7   A
     8  -0.00000000  5   A ->  6   A
     9   0.00000000  5   A ->  7   A
    10   0.00000000  1   A ->  7   A

  D2(MP1) =   0.09186188

  CPHF: iter =  1 rms(P) = 0.0034001520 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003800715 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000000106 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000  -0.0000000000   0.0051631082
       2   H   0.0034928341   0.0000000000  -0.0025815541
       3   H  -0.0034928341  -0.0000000000  -0.0025815541

  Beginning displacement 2:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.8853
  Minimum orthogonalization residual = 0.38086

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.6814753346

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.8853
  Minimum orthogonalization residual = 0.38086
                   733 integrals
  iter     1 energy =  -74.9640853369 delta = 7.78814e-01
                   733 integrals
  iter     2 energy =  -74.9640904684 delta = 7.14122e-04
                   733 integrals
  iter     3 energy =  -74.9640913252 delta = 3.54544e-04
                   733 integrals
  iter     4 energy =  -74.9640914466 delta = 1.96988e-04
                   733 integrals
  iter     5 energy =  -74.9640914475 delta = 1.92772e-05
                   733 integrals
  iter     6 energy =  -74.9640914475 delta = 1.68549e-06

  HOMO is     5   A =  -0.393602
  LUMO is     6   A =   0.561733

  total scf energy =  -74.9640914475

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06415110  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04150865  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.04078095  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03240758  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.02964019  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02775463  2   A  2   A ->  6   A  6   A (+-+-)
     7   0.02389203  3   A  2   A ->  7   A  6   A (+-+-)
     8  -0.02099365  4   A  3   A ->  7   A  6   A (+-+-)
     9   0.02078419  4   A  2   A ->  6   A  6   A (+-+-)
    10   0.01978730  4   A  3   A ->  7   A  6   A (++++)

  RHF energy [au]:                    -74.964091447549
  MP2 correlation energy [au]:         -0.042019806133
  MP2 energy [au]:                    -75.006111253682

  D1(MP2)                =   0.00687733
  S2 matrix 1-norm       =   0.00724214
  S2 matrix inf-norm     =   0.00686736
  S2 diagnostic          =   0.00242778

  Largest S2 values (unique determinants):
     1  -0.00686736  4   A ->  6   A
     2  -0.00341227  3   A ->  7   A
     3  -0.00037001  2   A ->  6   A
     4  -0.00000477  1   A ->  6   A
     5   0.00000000  3   A ->  6   A
     6  -0.00000000  4   A ->  7   A
     7   0.00000000  2   A ->  7   A
     8  -0.00000000  5   A ->  6   A
     9   0.00000000  5   A ->  7   A
    10   0.00000000  1   A ->  7   A

  D2(MP1) =   0.09182315

  CPHF: iter =  1 rms(P) = 0.0033634987 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003816839 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000000249 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000  -0.0000000000   0.0049379685
       2   H   0.0006644110   0.0000000000  -0.0024689843
       3   H  -0.0006644110  -0.0000000000  -0.0024689843

  Beginning displacement 3:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.89173
  Minimum orthogonalization residual = 0.376208

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.7402675855

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.89173
  Minimum orthogonalization residual = 0.376208
                   733 integrals
  iter     1 energy =  -74.9647941865 delta = 7.79786e-01
                   733 integrals
  iter     2 energy =  -74.9648498151 delta = 3.45169e-03
                   733 integrals
  iter     3 energy =  -74.9648562276 delta = 1.17303e-03
                   733 integrals
  iter     4 energy =  -74.9648570748 delta = 5.27274e-04
                   733 integrals
  iter     5 energy =  -74.9648571073 delta = 8.63760e-05
                   733 integrals
  iter     6 energy =  -74.9648571086 delta = 1.91110e-05
                   733 integrals
  iter     7 energy =  -74.9648571086 delta = 5.68862e-09

  HOMO is     5   A =  -0.393503
  LUMO is     6   A =   0.567358

  total scf energy =  -74.9648571086

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06323327  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04044095  4   A  4   A ->  6   A  6   A (+-+-)
     3   0.03983621  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03203419  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.02947957  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02769286  2   A  2   A ->  6   A  6   A (+-+-)
     7  -0.02387910  3   A  2   A ->  7   A  6   A (+-+-)
     8   0.02077180  4   A  2   A ->  6   A  6   A (+-+-)
     9   0.02066170  4   A  3   A ->  7   A  6   A (+-+-)
    10  -0.01926520  5   A  5   A ->  6   A  6   A (+-+-)

  RHF energy [au]:                    -74.964857108570
  MP2 correlation energy [au]:         -0.041242604124
  MP2 energy [au]:                    -75.006099712694

  D1(MP2)                =   0.00675640
  S2 matrix 1-norm       =   0.00701307
  S2 matrix inf-norm     =   0.00675152
  S2 diagnostic          =   0.00238229

  Largest S2 values (unique determinants):
     1  -0.00675152  4   A ->  6   A
     2   0.00333224  3   A ->  7   A
     3  -0.00025674  2   A ->  6   A
     4  -0.00000481  1   A ->  6   A
     5  -0.00000000  4   A ->  7   A
     6  -0.00000000  3   A ->  6   A
     7   0.00000000  2   A ->  7   A
     8   0.00000000  1   A ->  7   A
     9  -0.00000000  5   A ->  7   A
    10   0.00000000  5   A ->  6   A

  D2(MP1) =   0.09051201

  CPHF: iter =  1 rms(P) = 0.0032690514 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003553104 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000000522 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000  -0.0052730132
       2   H  -0.0035601863   0.0000000000   0.0026365066
       3   H   0.0035601863  -0.0000000000   0.0026365066

  Beginning displacement 4:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88709
  Minimum orthogonalization residual = 0.37734

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.7227303798

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88709
  Minimum orthogonalization residual = 0.37734
                   733 integrals
  iter     1 energy =  -74.9648112619 delta = 7.78298e-01
                   733 integrals
  iter     2 energy =  -74.9648164142 delta = 7.14024e-04
                   733 integrals
  iter     3 energy =  -74.9648172512 delta = 3.49636e-04
                   733 integrals
  iter     4 energy =  -74.9648173703 delta = 1.95316e-04
                   733 integrals
  iter     5 energy =  -74.9648173713 delta = 1.94551e-05
                   733 integrals
  iter     6 energy =  -74.9648173713 delta = 1.65889e-06

  HOMO is     5   A =  -0.393063
  LUMO is     6   A =   0.564839

  total scf energy =  -74.9648173713

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06319630  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04054465  4   A  4   A ->  6   A  6   A (+-+-)
     3   0.03987145  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03200699  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.02975943  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02769618  2   A  2   A ->  6   A  6   A (+-+-)
     7  -0.02390952  3   A  2   A ->  7   A  6   A (+-+-)
     8   0.02089909  4   A  2   A ->  6   A  6   A (+-+-)
     9   0.02081129  4   A  3   A ->  7   A  6   A (+-+-)
    10  -0.01930122  5   A  5   A ->  6   A  6   A (+-+-)

  RHF energy [au]:                    -74.964817371274
  MP2 correlation energy [au]:         -0.041294057079
  MP2 energy [au]:                    -75.006111428352

  D1(MP2)                =   0.00682018
  S2 matrix 1-norm       =   0.00705126
  S2 matrix inf-norm     =   0.00681629
  S2 diagnostic          =   0.00239563

  Largest S2 values (unique determinants):
     1  -0.00681629  4   A ->  6   A
     2   0.00329781  3   A ->  7   A
     3  -0.00023034  2   A ->  6   A
     4  -0.00000463  1   A ->  6   A
     5  -0.00000000  3   A ->  6   A
     6  -0.00000000  2   A ->  7   A
     7   0.00000000  4   A ->  7   A
     8  -0.00000000  5   A ->  7   A
     9  -0.00000000  1   A ->  7   A
    10   0.00000000  5   A ->  6   A

  D2(MP1) =   0.09055311

  CPHF: iter =  1 rms(P) = 0.0033046851 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003536663 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000000657 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000  -0.0049179098
       2   H  -0.0006650855   0.0000000000   0.0024589549
       3   H   0.0006650855  -0.0000000000   0.0024589549

  Beginning displacement 5:
  Displacement is B1 in c2v.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88624
  Minimum orthogonalization residual = 0.378896

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.7023825217

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88624
  Minimum orthogonalization residual = 0.378896
                   733 integrals
  iter     1 energy =  -74.9643706398 delta = 7.77885e-01
                   733 integrals
  iter     2 energy =  -74.9644134870 delta = 2.30952e-03
                   733 integrals
  iter     3 energy =  -74.9644175600 delta = 8.27244e-04
                   733 integrals
  iter     4 energy =  -74.9644180046 delta = 3.55568e-04
                   733 integrals
  iter     5 energy =  -74.9644180220 delta = 6.99530e-05
                   732 integrals
  iter     6 energy =  -74.9644180263 delta = 9.31259e-06
                   733 integrals
  iter     7 energy =  -74.9644180224 delta = 1.21312e-06
                   733 integrals
  iter     8 energy =  -74.9644180224 delta = 3.32233e-07
                   733 integrals
  iter     9 energy =  -74.9644180224 delta = 1.79810e-08

  HOMO is     5   A =  -0.393344
  LUMO is     6   A =   0.563026

  total scf energy =  -74.9644180224

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06355619  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04111739  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.04014769  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03213414  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.02980040  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02768355  2   A  2   A ->  6   A  6   A (+-+-)
     7   0.02378664  3   A  2   A ->  7   A  6   A (+-+-)
     8   0.02076888  4   A  2   A ->  6   A  6   A (+-+-)
     9  -0.02072648  4   A  3   A ->  7   A  6   A (+-+-)
    10   0.01942121  4   A  3   A ->  7   A  6   A (++++)

  RHF energy [au]:                    -74.964418022367
  MP2 correlation energy [au]:         -0.041655921593
  MP2 energy [au]:                    -75.006073943960

  D1(MP2)                =   0.00684974
  S2 matrix 1-norm       =   0.00730110
  S2 matrix inf-norm     =   0.00711824
  S2 diagnostic          =   0.00241167

  Largest S2 values (unique determinants):
     1  -0.00683734  4   A ->  6   A
     2  -0.00334924  3   A ->  7   A
     3  -0.00030143  2   A ->  6   A
     4   0.00028091  4   A ->  7   A
     5  -0.00015765  3   A ->  6   A
     6  -0.00002030  2   A ->  7   A
     7  -0.00000469  1   A ->  6   A
     8   0.00000031  1   A ->  7   A
     9  -0.00000000  5   A ->  6   A
    10   0.00000000  5   A ->  7   A

  D2(MP1) =   0.09128483

  CPHF: iter =  1 rms(P) = 0.0033345190 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003676460 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000007123 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000353 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000000019 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0090790546  -0.0000000000  -0.0001236834
       2   H  -0.0045862127   0.0000000000   0.0040589986
       3   H  -0.0044928419  -0.0000000000  -0.0039353151
  The external rank is 6

  Frequencies (cm-1; negative is imaginary):
  A1
     1  3799.27
     2  2075.27

  B1
     3  4058.43

  THERMODYNAMIC ANALYSIS:

  Contributions to the nonelectronic enthalpy at 298.15 K:
                     kJ/mol       kcal/mol
    E0vib        =   59.4123      14.1999
    Evib(T)      =    0.0011       0.0003
    Erot(T)      =    3.7185       0.8887
    Etrans(T)    =    3.7185       0.8887
    PV(T)        =    2.4790       0.5925
    Total nonelectronic enthalpy:
    H_nonel(T)   =   69.3293      16.5701

  Contributions to the entropy at 298.15 K and 1.0 atm:
                     J/(mol*K)    cal/(mol*K)
    S_trans(T,P) =  144.8020      34.6085
    S_rot(T)     =   45.3028      10.8276
    S_vib(T)     =    0.0041       0.0010
    S_el         =    0.0000       0.0000
    Total entropy:
    S_total(T,P) =  190.1088      45.4371
  
  Various data used for thermodynamic analysis:
  
  Nonlinear molecule
  Principal moments of inertia (amu*angstrom^2): 0.80288, 1.16625, 1.96913
  Point group: c2v
  Order of point group: 4
  Rotational symmetry number: 2
  Rotational temperatures (K): 30.2092, 20.7967, 12.3172
  Electronic degeneracy: 1

  MBPT2:
    Function Parameters:
      value_accuracy    = 1.959104e-07 (1.000000e-06)
      gradient_accuracy = 0.000000e+00 (4.289606e-07)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04) (computed)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [   -0.0000000000    -0.0000000000     0.4464762200]
           2     H [    0.7606568325    -0.0000000000    -0.2232381100]
           3     H [   -0.7606568325    -0.0000000000    -0.2232381100]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     1.01347    1    2         O-H
        STRE       s2     1.01347    1    3         O-H
      Bends:
        BEND       b1    97.27590    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 1.959104e-09 (1.000000e-08)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c1
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [   -0.0000000000    -0.0000000000     0.4464762200]
             2     H [    0.7606568325    -0.0000000000    -0.2232381100]
             3     H [   -0.7606568325    -0.0000000000    -0.2232381100]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 7
        nshell = 4
        nprim  = 12
        name = "STO-3G"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 5 ]


  The following keywords in "h2ofrq_mp200sto3gc2voptfrq.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                        CPU Wall
mpqc:                                  1.16 1.20
  calc:                                0.48 0.50
    mp2-mem:                           0.47 0.48
      Laj:                             0.04 0.03
        make_gmat for Laj:             0.02 0.02
          gmat:                        0.02 0.02
      Pab and Wab:                     0.00 0.00
      Pkj and Wkj:                     0.01 0.01
        make_gmat for Wkj:             0.00 0.00
          gmat:                        0.00 0.00
      cphf:                            0.01 0.02
        gmat:                          0.00 0.01
      hcore contrib.:                  0.03 0.02
      mp2 passes:                      0.07 0.08
        1. q.b.t.:                     0.00 0.00
        2. q.b.t.:                     0.00 0.00
        3. q.t.:                       0.00 0.00
        3.qbt+4.qbt+non-sep contrib.:  0.04 0.04
        4. q.t.:                       0.00 0.00
        Pab and Wab:                   0.00 0.00
        Pkj and Wkj:                   0.00 0.00
        Waj and Laj:                   0.00 0.00
        compute ecorr:                 0.00 0.00
        divide (ia|jb)'s:              0.00 0.00
        erep+1.qt+2.qt:                0.03 0.04
      overlap contrib.:                0.01 0.01
      sep 2PDM contrib.:               0.03 0.03
      vector:                          0.13 0.13
        density:                       0.01 0.00
        evals:                         0.00 0.01
        extrap:                        0.02 0.01
        fock:                          0.04 0.03
          accum:                       0.00 0.00
          ao_gmat:                     0.03 0.03
            start thread:              0.02 0.02
            stop thread:               0.00 0.00
          init pmax:                   0.00 0.00
          local data:                  0.00 0.00
          setup:                       0.00 0.00
          sum:                         0.00 0.00
          symm:                        0.01 0.00
        vector:                        0.02 0.02
          density:                     0.00 0.00
          evals:                       0.00 0.00
          extrap:                      0.00 0.00
          fock:                        0.01 0.01
            accum:                     0.00 0.00
            ao_gmat:                   0.00 0.01
              start thread:            0.00 0.00
              stop thread:             0.00 0.00
            init pmax:                 0.00 0.00
            local data:                0.00 0.00
            setup:                     0.00 0.00
            sum:                       0.00 0.00
            symm:                      0.01 0.00
  hessian:                             0.54 0.56
    mp2-mem:                           0.53 0.55
      Laj:                             0.05 0.04
        make_gmat for Laj:             0.02 0.02
          gmat:                        0.02 0.02
      Pab and Wab:                     0.00 0.00
      Pkj and Wkj:                     0.00 0.01
        make_gmat for Wkj:             0.00 0.00
          gmat:                        0.00 0.00
      cphf:                            0.03 0.02
        gmat:                          0.02 0.01
      hcore contrib.:                  0.03 0.02
      mp2 passes:                      0.08 0.10
        1. q.b.t.:                     0.00 0.00
        2. q.b.t.:                     0.00 0.00
        3. q.t.:                       0.00 0.00
        3.qbt+4.qbt+non-sep contrib.:  0.05 0.05
        4. q.t.:                       0.00 0.00
        Pab and Wab:                   0.00 0.00
        Pkj and Wkj:                   0.00 0.00
        Waj and Laj:                   0.00 0.00
        compute ecorr:                 0.00 0.00
        divide (ia|jb)'s:              0.00 0.00
        erep+1.qt+2.qt:                0.03 0.04
      overlap contrib.:                0.00 0.01
      sep 2PDM contrib.:               0.03 0.04
      vector:                          0.13 0.13
        density:                       0.00 0.01
        evals:                         0.03 0.01
        extrap:                        0.01 0.02
        fock:                          0.04 0.04
          accum:                       0.00 0.00
          ao_gmat:                     0.03 0.03
            start thread:              0.02 0.02
            stop thread:               0.00 0.00
          init pmax:                   0.00 0.00
          local data:                  0.00 0.00
          setup:                       0.00 0.00
          sum:                         0.00 0.00
          symm:                        0.00 0.00
  input:                               0.13 0.13

  End Time: Sat Apr  6 13:35:21 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_mp200sto3gc2voptfrq.qci0000644001335200001440000000062310250460744024345 0ustar  cljanssuserstest_symmetry:
c1 c2v
test_basis:
STO-3G 6-311G**
method:
mp2
followed:

fzv:
0
fixed:

test_method:
scf mp2
frequencies:
yes
label:
water test series
socc:
auto
state:
1
optimize:
yes
docc:
auto
fzc:
0
molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_calc:
freq optfreq
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_scf6311gssc1frq.in0000644001335200001440000000322210250460744023250 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water test series
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
    hessian: (
      checkpoint = no
      restart = no
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
% vibrational frequency input
  freq: (
    molecule = $:molecule
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_scf6311gssc1frq.out0000644001335200001440000005267410250460744023470 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:35:21 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2ofrq_scf6311gssc1frq
    restart_file  = h2ofrq_scf6311gssc1frq.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             7
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            30
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  nuclear repulsion energy =    9.1571164588

                127194 integrals
  iter     1 energy =  -75.7283928106 delta = 9.87360e-02
                127292 integrals
  iter     2 energy =  -76.0314750633 delta = 3.60005e-02
                127291 integrals
  iter     3 energy =  -76.0437203673 delta = 6.49018e-03
                127292 integrals
  iter     4 energy =  -76.0452918417 delta = 2.49056e-03
                127291 integrals
  iter     5 energy =  -76.0456219144 delta = 9.38963e-04
                127291 integrals
  iter     6 energy =  -76.0456765911 delta = 5.91379e-04
                127292 integrals
  iter     7 energy =  -76.0456769437 delta = 3.76481e-05
                127292 integrals
  iter     8 energy =  -76.0456769851 delta = 1.26111e-05
                127291 integrals
  iter     9 energy =  -76.0456769889 delta = 3.98043e-06

  HOMO is     5   A =  -0.497602
  LUMO is     6   A =   0.150997

  total scf energy =  -76.0456769889

  Value of the MolecularEnergy:  -76.0456769889

  The external rank is 6
  Computing molecular hessian from 7 displacements:
  Starting at displacement: 0
  Hessian options: 
    displacement: 0.01 bohr
    gradient_accuracy: 1e-05 au
    eliminate_cubic_terms: yes
    only_totally_symmetric: no

  Beginning displacement 0:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1571164588

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.46641
  Minimum orthogonalization residual = 0.0188915
                127284 integrals
  iter     1 energy =  -76.0456771429 delta = 8.83363e-02
                127292 integrals
  iter     2 energy =  -76.0456769891 delta = 1.23427e-07

  HOMO is     5   A =  -0.497601
  LUMO is     6   A =   0.150997

  total scf energy =  -76.0456769891

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O  -0.0000000000  -0.0000000000   0.0142374752
       2   H   0.0231236234   0.0000000000  -0.0071187376
       3   H  -0.0231236234   0.0000000000  -0.0071187376

  Beginning displacement 1:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1192817707

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.45684
  Minimum orthogonalization residual = 0.0191614
                127284 integrals
  iter     1 energy =  -76.0450966116 delta = 8.78958e-02
                127292 integrals
  iter     2 energy =  -76.0453023308 delta = 1.35966e-03
                127291 integrals
  iter     3 energy =  -76.0453065386 delta = 2.14675e-04
                127292 integrals
  iter     4 energy =  -76.0453068814 delta = 4.17041e-05
                127291 integrals
  iter     5 energy =  -76.0453069334 delta = 1.33567e-05
                127291 integrals
  iter     6 energy =  -76.0453069471 delta = 8.73722e-06
                127292 integrals
  iter     7 energy =  -76.0453069475 delta = 1.50091e-06
                127292 integrals
  iter     8 energy =  -76.0453069475 delta = 3.24149e-07

  HOMO is     5   A =  -0.497334
  LUMO is     6   A =   0.150421

  total scf energy =  -76.0453069475

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O   0.0045867203  -0.0000000000   0.0188793278
       2   H   0.0241218068   0.0000000000  -0.0078276145
       3   H  -0.0287085271   0.0000000000  -0.0110517133

  Beginning displacement 2:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1456463235

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.46927
  Minimum orthogonalization residual = 0.0188613
                127284 integrals
  iter     1 energy =  -76.0455326407 delta = 8.85148e-02
                127292 integrals
  iter     2 energy =  -76.0457014576 delta = 8.29651e-04
                127291 integrals
  iter     3 energy =  -76.0457043003 delta = 1.19962e-04
                127292 integrals
  iter     4 energy =  -76.0457044255 delta = 2.25067e-05
                127292 integrals
  iter     5 energy =  -76.0457044422 delta = 6.03318e-06
                127291 integrals
  iter     6 energy =  -76.0457044459 delta = 3.41725e-06
                127292 integrals
  iter     7 energy =  -76.0457044462 delta = 1.04955e-06
                127288 integrals
  iter     8 energy =  -76.0457044462 delta = 1.62032e-07

  HOMO is     5   A =  -0.497763
  LUMO is     6   A =   0.150683

  total scf energy =  -76.0457044462

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O   0.0008719458   0.0000000000   0.0173378993
       2   H   0.0229816449  -0.0000000000  -0.0083592397
       3   H  -0.0238535907  -0.0000000000  -0.0089786595

  Beginning displacement 3:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1353518961

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.46147
  Minimum orthogonalization residual = 0.0190285
                127284 integrals
  iter     1 energy =  -76.0450942083 delta = 8.84675e-02
                127292 integrals
  iter     2 energy =  -76.0454372097 delta = 1.26195e-03
                127291 integrals
  iter     3 energy =  -76.0454434189 delta = 1.98119e-04
                127292 integrals
  iter     4 energy =  -76.0454438439 delta = 3.56961e-05
                127291 integrals
  iter     5 energy =  -76.0454438908 delta = 9.50841e-06
                127291 integrals
  iter     6 energy =  -76.0454439034 delta = 6.07094e-06
                127292 integrals
  iter     7 energy =  -76.0454439045 delta = 2.10123e-06
                127275 integrals
  iter     8 energy =  -76.0454439045 delta = 2.89256e-07

  HOMO is     5   A =  -0.497473
  LUMO is     6   A =   0.150640

  total scf energy =  -76.0454439045

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O  -0.0084588722   0.0000000000   0.0170153915
       2   H   0.0291437145  -0.0000000000  -0.0114860219
       3   H  -0.0206848424  -0.0000000000  -0.0055293696

  Beginning displacement 4:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1953923585

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.47601
  Minimum orthogonalization residual = 0.0186197
                127284 integrals
  iter     1 energy =  -76.0455425566 delta = 8.91711e-02
                127292 integrals
  iter     2 energy =  -76.0459455209 delta = 2.18674e-03
                127290 integrals
  iter     3 energy =  -76.0459540687 delta = 3.36712e-04
                127292 integrals
  iter     4 energy =  -76.0459547541 delta = 6.39702e-05
                127291 integrals
  iter     5 energy =  -76.0459548537 delta = 1.98263e-05
                127291 integrals
  iter     6 energy =  -76.0459548802 delta = 1.28559e-05
                127292 integrals
  iter     7 energy =  -76.0459548809 delta = 2.03415e-06
                127291 integrals
  iter     8 energy =  -76.0459548810 delta = 4.62493e-07

  HOMO is     5   A =  -0.497876
  LUMO is     6   A =   0.151561

  total scf energy =  -76.0459548810

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O  -0.0048452237  -0.0000000000   0.0094048279
       2   H   0.0221168615   0.0000000000  -0.0064111191
       3   H  -0.0172716378   0.0000000000  -0.0029937088

  Beginning displacement 5:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1683344701

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.46352
  Minimum orthogonalization residual = 0.0189296
                127284 integrals
  iter     1 energy =  -76.0454432850 delta = 8.81667e-02
                127292 integrals
  iter     2 energy =  -76.0456168718 delta = 8.35591e-04
                127291 integrals
  iter     3 energy =  -76.0456197658 delta = 1.21451e-04
                127292 integrals
  iter     4 energy =  -76.0456198940 delta = 2.30009e-05
                127292 integrals
  iter     5 energy =  -76.0456199127 delta = 6.38916e-06
                127291 integrals
  iter     6 energy =  -76.0456199165 delta = 3.48630e-06
                127292 integrals
  iter     7 energy =  -76.0456199168 delta = 1.07253e-06
                127290 integrals
  iter     8 energy =  -76.0456199168 delta = 1.71924e-07

  HOMO is     5   A =  -0.497436
  LUMO is     6   A =   0.151304

  total scf energy =  -76.0456199168

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O  -0.0008979946   0.0000000000   0.0111715918
       2   H   0.0232735880  -0.0000000000  -0.0058990575
       3   H  -0.0223755933   0.0000000000  -0.0052725343

  Beginning displacement 6:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1794144756

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.47138
  Minimum orthogonalization residual = 0.0187386
                127284 integrals
  iter     1 energy =  -76.0454324797 delta = 8.82598e-02
                127292 integrals
  iter     2 energy =  -76.0457827082 delta = 1.27710e-03
                127291 integrals
  iter     3 energy =  -76.0457889397 delta = 1.99131e-04
                127292 integrals
  iter     4 energy =  -76.0457893611 delta = 3.51660e-05
                127291 integrals
  iter     5 energy =  -76.0457894093 delta = 1.06018e-05
                127290 integrals
  iter     6 energy =  -76.0457894170 delta = 4.68621e-06
                127292 integrals
  iter     7 energy =  -76.0457894178 delta = 1.78403e-06
                127254 integrals
  iter     8 energy =  -76.0457894178 delta = 2.88049e-07

  HOMO is     5   A =  -0.497737
  LUMO is     6   A =   0.151329

  total scf energy =  -76.0457894178

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O   0.0087434409   0.0000000000   0.0111845957
       2   H   0.0167957382   0.0000000000  -0.0025137377
       3   H  -0.0255391790  -0.0000000000  -0.0086708580
  The external rank is 6

  Frequencies (cm-1; negative is imaginary):
  A
     1  3982.27
     2  3861.34
     3  1753.35

  THERMODYNAMIC ANALYSIS:

  Contributions to the nonelectronic enthalpy at 298.15 K:
                     kJ/mol       kcal/mol
    E0vib        =   57.4025      13.7195
    Evib(T)      =    0.0044       0.0011
    Erot(T)      =    3.7185       0.8887
    Etrans(T)    =    3.7185       0.8887
    PV(T)        =    2.4790       0.5925
    Total nonelectronic enthalpy:
    H_nonel(T)   =   67.3229      16.0906

  Contributions to the entropy at 298.15 K and 1.0 atm:
                     J/(mol*K)    cal/(mol*K)
    S_trans(T,P) =  144.8020      34.6085
    S_rot(T)     =   49.3405      11.7927
    S_vib(T)     =    0.0166       0.0040
    S_el         =    0.0000       0.0000
    Total entropy:
    S_total(T,P) =  194.1591      46.4051
  
  Various data used for thermodynamic analysis:
  
  Nonlinear molecule
  Principal moments of inertia (amu*angstrom^2): 0.54952, 1.23885, 1.78837
  Point group: c1
  Order of point group: 1
  Rotational symmetry number: 1
  Rotational temperatures (K): 44.1373, 19.5780, 13.5622
  Electronic degeneracy: 1

  Function Parameters:
    value_accuracy    = 6.652263e-08 (1.000000e-07)
    gradient_accuracy = 6.652263e-06 (1.000000e-06)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04) (computed)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c1
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3693729440]
         2     H [    0.7839758990     0.0000000000    -0.1846864720]
         3     H [   -0.7839758990     0.0000000000    -0.1846864720]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.96000    1    2         O-H
      STRE       s2     0.96000    1    3         O-H
    Bends:
      BEND       b1   109.50000    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 30
    nshell = 13
    nprim  = 24
    name = "6-311G**"

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1571164588

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.46641
  Minimum orthogonalization residual = 0.0188915
                127284 integrals
  iter     1 energy =  -76.0453917226 delta = 8.80307e-02
                127292 integrals
  iter     2 energy =  -76.0456712671 delta = 1.27952e-03
                127291 integrals
  iter     3 energy =  -76.0456765006 delta = 2.03213e-04
                127292 integrals
  iter     4 energy =  -76.0456769233 delta = 3.77592e-05
                127291 integrals
  iter     5 energy =  -76.0456769754 delta = 1.16206e-05
                127291 integrals
  iter     6 energy =  -76.0456769884 delta = 6.94788e-06
                127292 integrals
  iter     7 energy =  -76.0456769891 delta = 1.82783e-06
                127291 integrals
  iter     8 energy =  -76.0456769891 delta = 3.12842e-07

  HOMO is     5   A =  -0.497601
  LUMO is     6   A =   0.150997

  total scf energy =  -76.0456769891
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    O   -0.905149  3.736351  5.161301  0.007496
      2    H    0.452574  0.544600  0.002825
      3    H    0.452574  0.544600  0.002825

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 5
    docc = [ 5 ]

  The following keywords in "h2ofrq_scf6311gssc1frq.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         4.19 4.57
  NAO:                        0.26 0.26
    vector:                   0.24 0.24
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.02 0.01
      fock:                   0.19 0.18
        accum:                0.00 0.00
        ao_gmat:              0.18 0.18
          start thread:       0.16 0.15
          stop thread:        0.01 0.02
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  calc:                       0.27 0.30
    vector:                   0.27 0.30
      density:                0.01 0.00
      evals:                  0.02 0.02
      extrap:                 0.01 0.02
      fock:                   0.17 0.20
        accum:                0.00 0.00
        ao_gmat:              0.16 0.19
          start thread:       0.16 0.17
          stop thread:        0.00 0.02
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.01 0.01
          accum:              0.00 0.00
          ao_gmat:            0.01 0.01
            start thread:     0.01 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  hessian:                    3.51 3.87
    compute gradient:         1.99 2.24
      nuc rep:                0.00 0.00
      one electron gradient:  0.14 0.14
      overlap gradient:       0.03 0.05
      two electron gradient:  1.82 2.05
        contribution:         1.07 1.32
          start thread:       1.05 1.04
          stop thread:        0.00 0.27
        setup:                0.75 0.73
    vector:                   1.49 1.62
      density:                0.04 0.02
      evals:                  0.08 0.09
      extrap:                 0.09 0.08
      fock:                   1.06 1.20
        accum:                0.00 0.00
        ao_gmat:              1.01 1.15
          start thread:       1.00 1.01
          stop thread:        0.00 0.13
        init pmax:            0.01 0.00
        local data:           0.01 0.01
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.14 0.14

  End Time: Sat Apr  6 13:35:26 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_scf6311gssc1frq.qci0000644001335200001440000000062110250460744023416 0ustar  cljanssuserstest_symmetry:
c1 c2v
test_basis:
STO-3G 6-311G**
method:
scf
followed:

fzv:

fixed:

test_method:
scf mp2
frequencies:
yes
label:
water test series
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_calc:
freq optfreq
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_scf6311gssc1optfrq.in0000644001335200001440000000322310250460744023774 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water test series
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
    hessian: (
      checkpoint = no
      restart = no
    )
  )
  optimize = yes
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
% vibrational frequency input
  freq: (
    molecule = $:molecule
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_scf6311gssc1optfrq.out0000644001335200001440000007472410250460744024213 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:35:26 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2ofrq_scf6311gssc1optfrq
    restart_file  = h2ofrq_scf6311gssc1optfrq.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             7
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            30
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  nuclear repulsion energy =    9.1571164588

                127194 integrals
  iter     1 energy =  -75.7283928106 delta = 9.87360e-02
                127292 integrals
  iter     2 energy =  -76.0314750633 delta = 3.60005e-02
                127291 integrals
  iter     3 energy =  -76.0437203673 delta = 6.49018e-03
                127292 integrals
  iter     4 energy =  -76.0452918417 delta = 2.49056e-03
                127291 integrals
  iter     5 energy =  -76.0456219144 delta = 9.38963e-04
                127291 integrals
  iter     6 energy =  -76.0456765911 delta = 5.91379e-04
                127292 integrals
  iter     7 energy =  -76.0456769437 delta = 3.76481e-05
                127292 integrals
  iter     8 energy =  -76.0456769851 delta = 1.26111e-05
                127291 integrals
  iter     9 energy =  -76.0456769889 delta = 3.98043e-06

  HOMO is     5   A =  -0.497602
  LUMO is     6   A =   0.150997

  total scf energy =  -76.0456769889

  SCF::compute: gradient accuracy = 1.0000000e-04

  Total Gradient:
       1   O   0.0000000000  -0.0000000000   0.0142368409
       2   H   0.0231234203  -0.0000000000  -0.0071184205
       3   H  -0.0231234203   0.0000000000  -0.0071184205

  Max Gradient     :   0.0231234203   0.0001000000  no
  Max Displacement :   0.0781181318   0.0001000000  no
  Gradient*Displace:   0.0036278335   0.0001000000  no

  taking step of size 0.103474

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000    -0.0000000000     0.3689983565]
       2     H [    0.7426375609     0.0000000000    -0.1844991782]
       3     H [   -0.7426375609     0.0000000000    -0.1844991782]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 3.1427837e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.4976334040

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.58466
  Minimum orthogonalization residual = 0.0161741
                127292 integrals
  iter     1 energy =  -76.0340970349 delta = 9.24310e-02
                127292 integrals
  iter     2 energy =  -76.0462906655 delta = 9.58553e-03
                127292 integrals
  iter     3 energy =  -76.0464927540 delta = 1.27619e-03
                127292 integrals
  iter     4 energy =  -76.0465035231 delta = 2.28297e-04
                127292 integrals
  iter     5 energy =  -76.0465047026 delta = 6.53829e-05
                127291 integrals
  iter     6 energy =  -76.0465049872 delta = 3.81337e-05
                127292 integrals
  iter     7 energy =  -76.0465049983 delta = 8.32543e-06
                127292 integrals
  iter     8 energy =  -76.0465049987 delta = 1.55190e-06

  HOMO is     5   A =  -0.501472
  LUMO is     6   A =   0.154726

  total scf energy =  -76.0465049987

  SCF::compute: gradient accuracy = 3.1427837e-05

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0229746839
       2   H  -0.0136695026  -0.0000000000   0.0114873420
       3   H   0.0136695026  -0.0000000000   0.0114873420

  Max Gradient     :   0.0229746839   0.0001000000  no
  Max Displacement :   0.0186576097   0.0001000000  no
  Gradient*Displace:   0.0010005895   0.0001000000  no

  taking step of size 0.039784

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000    -0.0000000000     0.3765303055]
       2     H [    0.7525107435     0.0000000000    -0.1882651527]
       3     H [   -0.7525107435     0.0000000000    -0.1882651527]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 2.0427764e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.3503989476

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54934
  Minimum orthogonalization residual = 0.0170561
                127291 integrals
  iter     1 energy =  -76.0449228033 delta = 8.66066e-02
                127292 integrals
  iter     2 energy =  -76.0469516607 delta = 4.87048e-03
                127291 integrals
  iter     3 energy =  -76.0469930779 delta = 7.84335e-04
                127292 integrals
  iter     4 energy =  -76.0469963091 delta = 1.44699e-04
                127291 integrals
  iter     5 energy =  -76.0469968335 delta = 4.52050e-05
                127291 integrals
  iter     6 energy =  -76.0469969623 delta = 2.87539e-05
                127292 integrals
  iter     7 energy =  -76.0469969658 delta = 4.28621e-06
                127291 integrals
  iter     8 energy =  -76.0469969659 delta = 9.38308e-07

  HOMO is     5   A =  -0.500390
  LUMO is     6   A =   0.152799

  total scf energy =  -76.0469969659

  SCF::compute: gradient accuracy = 2.0427764e-05

  Total Gradient:
       1   O   0.0000000000   0.0000000000  -0.0017172802
       2   H   0.0009892888  -0.0000000000   0.0008586401
       3   H  -0.0009892888  -0.0000000000   0.0008586401

  Max Gradient     :   0.0017172802   0.0001000000  no
  Max Displacement :   0.0050049478   0.0001000000  no
  Gradient*Displace:   0.0000216373   0.0001000000  yes

  taking step of size 0.009528

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.3789409680]
       2     H [    0.7498622390     0.0000000000    -0.1894704840]
       3     H [   -0.7498622390     0.0000000000    -0.1894704840]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 1.9905888e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.3510379540

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.5547
  Minimum orthogonalization residual = 0.016993
                127291 integrals
  iter     1 energy =  -76.0469396965 delta = 8.82719e-02
                127292 integrals
  iter     2 energy =  -76.0470093987 delta = 8.45311e-04
                127292 integrals
  iter     3 energy =  -76.0470108035 delta = 1.41582e-04
                127292 integrals
  iter     4 energy =  -76.0470108352 delta = 1.84081e-05
                127292 integrals
  iter     5 energy =  -76.0470108387 delta = 4.98810e-06
                127292 integrals
  iter     6 energy =  -76.0470108391 delta = 1.31745e-06
                127292 integrals
  iter     7 energy =  -76.0470108392 delta = 7.10003e-07
                127292 integrals
  iter     8 energy =  -76.0470108392 delta = 1.07469e-07

  HOMO is     5   A =  -0.500589
  LUMO is     6   A =   0.152655

  total scf energy =  -76.0470108392

  SCF::compute: gradient accuracy = 1.9905888e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0004822524
       2   H   0.0002793727   0.0000000000   0.0002411262
       3   H  -0.0002793727  -0.0000000000   0.0002411262

  Max Gradient     :   0.0004822524   0.0001000000  no
  Max Displacement :   0.0019723698   0.0001000000  no
  Gradient*Displace:   0.0000023930   0.0001000000  yes

  taking step of size 0.003740

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.3798853532]
       2     H [    0.7488185057     0.0000000000    -0.1899426766]
       3     H [   -0.7488185057     0.0000000000    -0.1899426766]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 5.6037762e-09

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.3512849433

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.55682
  Minimum orthogonalization residual = 0.0169694
                127292 integrals
  iter     1 energy =  -76.0470010674 delta = 8.84270e-02
                127292 integrals
  iter     2 energy =  -76.0470118055 delta = 3.33361e-04
                127292 integrals
  iter     3 energy =  -76.0470120224 delta = 5.56762e-05
                127292 integrals
  iter     4 energy =  -76.0470120273 delta = 7.26934e-06
                127292 integrals
  iter     5 energy =  -76.0470120278 delta = 1.87766e-06
                127292 integrals
  iter     6 energy =  -76.0470120279 delta = 5.83048e-07
                127292 integrals
  iter     7 energy =  -76.0470120279 delta = 2.82971e-07
                127292 integrals
  iter     8 energy =  -76.0470120279 delta = 4.29107e-08
                127292 integrals
  iter     9 energy =  -76.0470120279 delta = 6.94015e-09

  HOMO is     5   A =  -0.500667
  LUMO is     6   A =   0.152598

  total scf energy =  -76.0470120279

  SCF::compute: gradient accuracy = 5.6037762e-07

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0000028297
       2   H  -0.0000022738  -0.0000000000  -0.0000014149
       3   H   0.0000022738  -0.0000000000  -0.0000014149

  Max Gradient     :   0.0000028297   0.0001000000  yes
  Max Displacement :   0.0000139939   0.0001000000  yes
  Gradient*Displace:   0.0000000001   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -76.0470120279

  The external rank is 6
  Computing molecular hessian from 7 displacements:
  Starting at displacement: 0
  Hessian options: 
    displacement: 0.01 bohr
    gradient_accuracy: 1e-05 au
    eliminate_cubic_terms: yes
    only_totally_symmetric: no

  Beginning displacement 0:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.3512849433

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.55682
  Minimum orthogonalization residual = 0.0169694
                127292 integrals
  iter     1 energy =  -76.0470120279 delta = 8.85180e-02
                127292 integrals
  iter     2 energy =  -76.0470120279 delta = 2.05094e-10

  HOMO is     5   A =  -0.500667
  LUMO is     6   A =   0.152598

  total scf energy =  -76.0470120279

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0000028300
       2   H  -0.0000022737  -0.0000000000  -0.0000014150
       3   H   0.0000022737   0.0000000000  -0.0000014150

  Beginning displacement 1:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.3622892410

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.56465
  Minimum orthogonalization residual = 0.0168492
                127292 integrals
  iter     1 energy =  -76.0469162812 delta = 8.84791e-02
                127292 integrals
  iter     2 energy =  -76.0469977789 delta = 6.78909e-04
                127292 integrals
  iter     3 energy =  -76.0469992126 delta = 1.05716e-04
                127292 integrals
  iter     4 energy =  -76.0469992487 delta = 1.73347e-05
                127292 integrals
  iter     5 energy =  -76.0469992525 delta = 3.05347e-06
                127291 integrals
  iter     6 energy =  -76.0469992534 delta = 1.93337e-06
                127292 integrals
  iter     7 energy =  -76.0469992534 delta = 6.22495e-07
                127292 integrals
  iter     8 energy =  -76.0469992535 delta = 1.25982e-07

  HOMO is     5   A =  -0.500935
  LUMO is     6   A =   0.152592

  total scf energy =  -76.0469992535

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O   0.0020878084   0.0000000000  -0.0002642848
       2   H  -0.0027539366  -0.0000000000   0.0009334081
       3   H   0.0006661282  -0.0000000000  -0.0006691233

  Beginning displacement 2:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.3113684114

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.55033
  Minimum orthogonalization residual = 0.0171833
                127291 integrals
  iter     1 energy =  -76.0465745980 delta = 8.79803e-02
                127292 integrals
  iter     2 energy =  -76.0469491330 delta = 1.71647e-03
                127291 integrals
  iter     3 energy =  -76.0469561785 delta = 2.68014e-04
                127292 integrals
  iter     4 energy =  -76.0469567171 delta = 5.00212e-05
                127291 integrals
  iter     5 energy =  -76.0469567947 delta = 1.56889e-05
                127291 integrals
  iter     6 energy =  -76.0469568143 delta = 9.86823e-06
                127292 integrals
  iter     7 energy =  -76.0469568149 delta = 1.78231e-06
                127291 integrals
  iter     8 energy =  -76.0469568150 delta = 3.48540e-07

  HOMO is     5   A =  -0.500502
  LUMO is     6   A =   0.151961

  total scf energy =  -76.0469568150

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O  -0.0048931877   0.0000000000   0.0063811155
       2   H   0.0057919239  -0.0000000000  -0.0050585663
       3   H  -0.0008987361  -0.0000000000  -0.0013225492

  Beginning displacement 3:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.3759239248

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.56213
  Minimum orthogonalization residual = 0.016819
                127292 integrals
  iter     1 energy =  -76.0464054802 delta = 8.96777e-02
                127292 integrals
  iter     2 energy =  -76.0469317353 delta = 2.86496e-03
                127291 integrals
  iter     3 energy =  -76.0469431136 delta = 4.47573e-04
                127292 integrals
  iter     4 energy =  -76.0469439546 delta = 7.63831e-05
                127292 integrals
  iter     5 energy =  -76.0469440652 delta = 2.23372e-05
                127292 integrals
  iter     6 energy =  -76.0469440930 delta = 1.30054e-05
                127292 integrals
  iter     7 energy =  -76.0469440939 delta = 2.15552e-06
                127292 integrals
  iter     8 energy =  -76.0469440939 delta = 4.89275e-07

  HOMO is     5   A =  -0.500823
  LUMO is     6   A =   0.152932

  total scf energy =  -76.0469440939

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O  -0.0094170567   0.0000000000  -0.0037443008
       2   H   0.0023654755  -0.0000000000  -0.0017113718
       3   H   0.0070515812  -0.0000000000   0.0054556726

  Beginning displacement 4:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.3401595937

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54899
  Minimum orthogonalization residual = 0.0170946
                127291 integrals
  iter     1 energy =  -76.0467079493 delta = 8.81940e-02
                127292 integrals
  iter     2 energy =  -76.0469940724 delta = 1.18270e-03
                127291 integrals
  iter     3 energy =  -76.0469989762 delta = 1.77885e-04
                127292 integrals
  iter     4 energy =  -76.0469992991 delta = 3.35050e-05
                127291 integrals
  iter     5 energy =  -76.0469993410 delta = 9.99186e-06
                127290 integrals
  iter     6 energy =  -76.0469993517 delta = 6.24586e-06
                127292 integrals
  iter     7 energy =  -76.0469993522 delta = 1.54280e-06
                127291 integrals
  iter     8 energy =  -76.0469993522 delta = 2.51543e-07

  HOMO is     5   A =  -0.500397
  LUMO is     6   A =   0.152598

  total scf energy =  -76.0469993522

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O  -0.0020812116   0.0000000000   0.0002564931
       2   H   0.0027401032  -0.0000000000  -0.0009132925
       3   H  -0.0006588916  -0.0000000000   0.0006567993

  Beginning displacement 5:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.3915458318

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.5633
  Minimum orthogonalization residual = 0.016756
                127292 integrals
  iter     1 energy =  -76.0465656282 delta = 8.91338e-02
                127292 integrals
  iter     2 energy =  -76.0469477394 delta = 1.81870e-03
                127291 integrals
  iter     3 energy =  -76.0469547698 delta = 2.74543e-04
                127292 integrals
  iter     4 energy =  -76.0469552912 delta = 4.97667e-05
                127292 integrals
  iter     5 energy =  -76.0469553577 delta = 1.48610e-05
                127292 integrals
  iter     6 energy =  -76.0469553746 delta = 9.17595e-06
                127292 integrals
  iter     7 energy =  -76.0469553751 delta = 1.70860e-06
                127292 integrals
  iter     8 energy =  -76.0469553752 delta = 3.36683e-07

  HOMO is     5   A =  -0.500838
  LUMO is     6   A =   0.153226

  total scf energy =  -76.0469553752

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O   0.0052081550   0.0000000000  -0.0065575082
       2   H  -0.0061078816   0.0000000000   0.0052533886
       3   H   0.0008997266  -0.0000000000   0.0013041196

  Beginning displacement 6:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.3271963890

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.55153
  Minimum orthogonalization residual = 0.0171073
                127291 integrals
  iter     1 energy =  -76.0464146684 delta = 8.75243e-02
                127292 integrals
  iter     2 energy =  -76.0469336621 delta = 2.69982e-03
                127290 integrals
  iter     3 energy =  -76.0469450694 delta = 4.39700e-04
                127292 integrals
  iter     4 energy =  -76.0469459284 delta = 7.59811e-05
                127291 integrals
  iter     5 energy =  -76.0469460543 delta = 2.30604e-05
                127291 integrals
  iter     6 energy =  -76.0469460870 delta = 1.42279e-05
                127292 integrals
  iter     7 energy =  -76.0469460880 delta = 2.23758e-06
                127291 integrals
  iter     8 energy =  -76.0469460880 delta = 4.99054e-07

  HOMO is     5   A =  -0.500519
  LUMO is     6   A =   0.152243

  total scf energy =  -76.0469460880

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O   0.0090954611   0.0000000000   0.0034348825
       2   H  -0.0023849740  -0.0000000000   0.0017432416
       3   H  -0.0067104870  -0.0000000000  -0.0051781241
  The external rank is 6

  Frequencies (cm-1; negative is imaginary):
  A
     1  4238.01
     2  4142.71
     3  1750.87

  THERMODYNAMIC ANALYSIS:

  Contributions to the nonelectronic enthalpy at 298.15 K:
                     kJ/mol       kcal/mol
    E0vib        =   60.6004      14.4838
    Evib(T)      =    0.0045       0.0011
    Erot(T)      =    3.7185       0.8887
    Etrans(T)    =    3.7185       0.8887
    PV(T)        =    2.4790       0.5925
    Total nonelectronic enthalpy:
    H_nonel(T)   =   70.5208      16.8549

  Contributions to the entropy at 298.15 K and 1.0 atm:
                     J/(mol*K)    cal/(mol*K)
    S_trans(T,P) =  144.8020      34.6085
    S_rot(T)     =   49.0096      11.7136
    S_vib(T)     =    0.0168       0.0040
    S_el         =    0.0000       0.0000
    Total entropy:
    S_total(T,P) =  193.8284      46.3261
  
  Various data used for thermodynamic analysis:
  
  Nonlinear molecule
  Principal moments of inertia (amu*angstrom^2): 0.58124, 1.13023, 1.71148
  Point group: c1
  Order of point group: 1
  Rotational symmetry number: 1
  Rotational temperatures (K): 41.7283, 21.4595, 14.1715
  Electronic degeneracy: 1

  Function Parameters:
    value_accuracy    = 6.501115e-08 (1.000000e-07)
    gradient_accuracy = 6.501115e-06 (5.603776e-07)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04) (computed)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c1
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [   -0.0000000000    -0.0000000000     0.3798853532]
         2     H [    0.7488185057     0.0000000000    -0.1899426766]
         3     H [   -0.7488185057     0.0000000000    -0.1899426766]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.94097    1    2         O-H
      STRE       s2     0.94097    1    3         O-H
    Bends:
      BEND       b1   105.45995    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 30
    nshell = 13
    nprim  = 24
    name = "6-311G**"

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.3512849433

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.55682
  Minimum orthogonalization residual = 0.0169694
                127292 integrals
  iter     1 energy =  -76.0467172201 delta = 8.89119e-02
                127292 integrals
  iter     2 energy =  -76.0470061988 delta = 1.39781e-03
                127292 integrals
  iter     3 energy =  -76.0470115495 delta = 2.17380e-04
                127292 integrals
  iter     4 energy =  -76.0470119691 delta = 3.87137e-05
                127292 integrals
  iter     5 energy =  -76.0470120179 delta = 1.17891e-05
                127291 integrals
  iter     6 energy =  -76.0470120274 delta = 5.92679e-06
                127292 integrals
  iter     7 energy =  -76.0470120279 delta = 1.50041e-06
                127292 integrals
  iter     8 energy =  -76.0470120279 delta = 2.81827e-07

  HOMO is     5   A =  -0.500667
  LUMO is     6   A =   0.152598

  total scf energy =  -76.0470120279
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    O   -0.891932  3.729839  5.153844  0.008249
      2    H    0.445966  0.551118  0.002917
      3    H    0.445966  0.551118  0.002917

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 5
    docc = [ 5 ]

  The following keywords in "h2ofrq_scf6311gssc1optfrq.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         6.44 7.20
  NAO:                        0.23 0.26
    vector:                   0.21 0.24
      density:                0.02 0.00
      evals:                  0.01 0.01
      extrap:                 0.02 0.01
      fock:                   0.13 0.18
        accum:                0.00 0.00
        ao_gmat:              0.13 0.18
          start thread:       0.13 0.16
          stop thread:        0.00 0.02
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  calc:                       2.60 2.92
    compute gradient:         1.39 1.60
      nuc rep:                0.00 0.00
      one electron gradient:  0.10 0.10
      overlap gradient:       0.04 0.03
      two electron gradient:  1.25 1.46
        contribution:         0.74 0.94
          start thread:       0.74 0.74
          stop thread:        0.00 0.19
        setup:                0.51 0.52
    vector:                   1.18 1.30
      density:                0.01 0.02
      evals:                  0.08 0.08
      extrap:                 0.07 0.07
      fock:                   0.84 0.94
        accum:                0.00 0.00
        ao_gmat:              0.81 0.91
          start thread:       0.80 0.80
          stop thread:        0.00 0.10
        init pmax:            0.00 0.00
        local data:           0.02 0.01
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.02
      vector:                 0.01 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.01 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.01
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  hessian:                    3.47 3.87
    compute gradient:         1.97 2.24
      nuc rep:                0.00 0.00
      one electron gradient:  0.14 0.14
      overlap gradient:       0.06 0.05
      two electron gradient:  1.77 2.05
        contribution:         1.04 1.32
          start thread:       1.04 1.04
          stop thread:        0.00 0.27
        setup:                0.73 0.73
    vector:                   1.49 1.62
      density:                0.03 0.02
      evals:                  0.08 0.09
      extrap:                 0.06 0.08
      fock:                   1.08 1.20
        accum:                0.00 0.00
        ao_gmat:              1.01 1.15
          start thread:       1.00 1.01
          stop thread:        0.00 0.13
        init pmax:            0.00 0.00
        local data:           0.02 0.01
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.03 0.02
  input:                      0.13 0.14

  End Time: Sat Apr  6 13:35:33 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_scf6311gssc1optfrq.qci0000644001335200001440000000062210250460744024142 0ustar  cljanssuserstest_symmetry:
c1 c2v
test_basis:
STO-3G 6-311G**
method:
scf
followed:

fzv:

fixed:

test_method:
scf mp2
frequencies:
yes
label:
water test series
socc:
auto
state:
1
optimize:
yes
docc:
auto
fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_calc:
freq optfreq
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_scf6311gssc2vfrq.in0000644001335200001440000000335410250460744023445 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water test series
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
    hessian: (
      point_group: symmetry = C2V
      checkpoint = no
      restart = no
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
% vibrational frequency input
  freq: (
    point_group: symmetry = C2V
    molecule = $:molecule
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_scf6311gssc2vfrq.out0000644001335200001440000004763410250460744023657 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:35:33 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2ofrq_scf6311gssc2vfrq
    restart_file  = h2ofrq_scf6311gssc2vfrq.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             7
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            30
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  nuclear repulsion energy =    9.1571164588

                127194 integrals
  iter     1 energy =  -75.7283928106 delta = 9.87360e-02
                127292 integrals
  iter     2 energy =  -76.0314750633 delta = 3.60005e-02
                127291 integrals
  iter     3 energy =  -76.0437203673 delta = 6.49018e-03
                127292 integrals
  iter     4 energy =  -76.0452918417 delta = 2.49056e-03
                127291 integrals
  iter     5 energy =  -76.0456219144 delta = 9.38963e-04
                127291 integrals
  iter     6 energy =  -76.0456765911 delta = 5.91379e-04
                127292 integrals
  iter     7 energy =  -76.0456769437 delta = 3.76481e-05
                127292 integrals
  iter     8 energy =  -76.0456769851 delta = 1.26111e-05
                127291 integrals
  iter     9 energy =  -76.0456769889 delta = 3.98043e-06

  HOMO is     5   A =  -0.497602
  LUMO is     6   A =   0.150997

  total scf energy =  -76.0456769889

  Value of the MolecularEnergy:  -76.0456769889

  The external rank is 6
  Computing molecular hessian from 6 displacements:
  Starting at displacement: 0
  Hessian options: 
    displacement: 0.01 bohr
    gradient_accuracy: 1e-05 au
    eliminate_cubic_terms: yes
    only_totally_symmetric: no

  Beginning displacement 0:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1571164588

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.46641
  Minimum orthogonalization residual = 0.0188915
                127284 integrals
  iter     1 energy =  -76.0456771429 delta = 8.83363e-02
                127292 integrals
  iter     2 energy =  -76.0456769891 delta = 1.23427e-07

  HOMO is     5   A =  -0.497601
  LUMO is     6   A =   0.150997

  total scf energy =  -76.0456769891

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O  -0.0000000000  -0.0000000000   0.0142374752
       2   H   0.0231236234   0.0000000000  -0.0071187376
       3   H  -0.0231236234   0.0000000000  -0.0071187376

  Beginning displacement 1:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1315880753

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.4655
  Minimum orthogonalization residual = 0.018966
                127284 integrals
  iter     1 energy =  -76.0453918693 delta = 8.78600e-02
                127292 integrals
  iter     2 energy =  -76.0455638311 delta = 1.59498e-03
                127289 integrals
  iter     3 energy =  -76.0455680474 delta = 2.63675e-04
                127292 integrals
  iter     4 energy =  -76.0455683139 delta = 4.34224e-05
                127291 integrals
  iter     5 energy =  -76.0455683517 delta = 1.37402e-05
                127291 integrals
  iter     6 energy =  -76.0455683612 delta = 7.66141e-06
                127292 integrals
  iter     7 energy =  -76.0455683616 delta = 1.46595e-06
                127292 integrals
  iter     8 energy =  -76.0455683616 delta = 2.82450e-07

  HOMO is     5   A =  -0.497655
  LUMO is     6   A =   0.150478

  total scf energy =  -76.0455683616

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0190185049
       2   H   0.0246707370  -0.0000000000  -0.0095092524
       3   H  -0.0246707370  -0.0000000000  -0.0095092524

  Beginning displacement 2:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1948760979

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.47756
  Minimum orthogonalization residual = 0.0185928
                127284 integrals
  iter     1 energy =  -76.0455178037 delta = 8.93940e-02
                127292 integrals
  iter     2 energy =  -76.0459950330 delta = 2.68219e-03
                127291 integrals
  iter     3 energy =  -76.0460060703 delta = 4.18983e-04
                127292 integrals
  iter     4 energy =  -76.0460069368 delta = 7.64385e-05
                127291 integrals
  iter     5 energy =  -76.0460070603 delta = 2.34188e-05
                127291 integrals
  iter     6 energy =  -76.0460070931 delta = 1.46368e-05
                127292 integrals
  iter     7 energy =  -76.0460070941 delta = 2.31874e-06
                127292 integrals
  iter     8 energy =  -76.0460070941 delta = 5.30064e-07

  HOMO is     5   A =  -0.497942
  LUMO is     6   A =   0.151516

  total scf energy =  -76.0460070941

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O  -0.0000000000  -0.0000000000   0.0099764904
       2   H   0.0195527304   0.0000000000  -0.0049882452
       3   H  -0.0195527304   0.0000000000  -0.0049882452

  Beginning displacement 3:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1824897339

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.46728
  Minimum orthogonalization residual = 0.0188248
                127284 integrals
  iter     1 energy =  -76.0455956137 delta = 8.84118e-02
                127292 integrals
  iter     2 energy =  -76.0457323416 delta = 9.31309e-04
                127291 integrals
  iter     3 energy =  -76.0457348549 delta = 1.46121e-04
                127292 integrals
  iter     4 energy =  -76.0457349005 delta = 2.15334e-05
                127292 integrals
  iter     5 energy =  -76.0457349073 delta = 4.23235e-06
                127291 integrals
  iter     6 energy =  -76.0457349088 delta = 3.02550e-06
                127292 integrals
  iter     7 energy =  -76.0457349089 delta = 1.02427e-06
                127291 integrals
  iter     8 energy =  -76.0457349089 delta = 1.75888e-07

  HOMO is     5   A =  -0.497547
  LUMO is     6   A =   0.151510

  total scf energy =  -76.0457349089

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O   0.0000000000  -0.0000000000   0.0094663470
       2   H   0.0215341123   0.0000000000  -0.0047331735
       3   H  -0.0215341123  -0.0000000000  -0.0047331735

  Beginning displacement 4:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1196611049

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.4553
  Minimum orthogonalization residual = 0.0191947
                127284 integrals
  iter     1 energy =  -76.0448017812 delta = 8.74325e-02
                127292 integrals
  iter     2 energy =  -76.0452732341 delta = 2.52791e-03
                127291 integrals
  iter     3 energy =  -76.0452843130 delta = 4.09889e-04
                127292 integrals
  iter     4 energy =  -76.0452852010 delta = 7.62294e-05
                127291 integrals
  iter     5 energy =  -76.0452853415 delta = 2.42589e-05
                127291 integrals
  iter     6 energy =  -76.0452853793 delta = 1.58471e-05
                127292 integrals
  iter     7 energy =  -76.0452853804 delta = 2.41390e-06
                127292 integrals
  iter     8 energy =  -76.0452853805 delta = 5.49486e-07

  HOMO is     5   A =  -0.497265
  LUMO is     6   A =   0.150471

  total scf energy =  -76.0452853805

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0183700475
       2   H   0.0266018805   0.0000000000  -0.0091850237
       3   H  -0.0266018805  -0.0000000000  -0.0091850237

  Beginning displacement 5:
  Displacement is B1 in c2v.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1574031199

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.46643
  Minimum orthogonalization residual = 0.0188804
                127284 integrals
  iter     1 energy =  -76.0451719061 delta = 8.88057e-02
                127292 integrals
  iter     2 energy =  -76.0456033067 delta = 1.62602e-03
                127290 integrals
  iter     3 energy =  -76.0456111892 delta = 2.48275e-04
                127292 integrals
  iter     4 energy =  -76.0456118015 delta = 4.60190e-05
                127291 integrals
  iter     5 energy =  -76.0456118760 delta = 1.40824e-05
                127291 integrals
  iter     6 energy =  -76.0456118944 delta = 8.49606e-06
                127292 integrals
  iter     7 energy =  -76.0456118953 delta = 2.09014e-06
                127291 integrals
  iter     8 energy =  -76.0456118953 delta = 3.70289e-07

  HOMO is     5   A =  -0.497605
  LUMO is     6   A =   0.150981

  total scf energy =  -76.0456118953

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O   0.0098478616  -0.0000000000   0.0140810913
       2   H   0.0181130403   0.0000000000  -0.0035729663
       3   H  -0.0279609018   0.0000000000  -0.0105081251
  The external rank is 6

  Frequencies (cm-1; negative is imaginary):
  A1
     1  3860.79
     2  1753.23

  B1
     3  3982.05

  THERMODYNAMIC ANALYSIS:

  Contributions to the nonelectronic enthalpy at 298.15 K:
                     kJ/mol       kcal/mol
    E0vib        =   57.3972      13.7183
    Evib(T)      =    0.0044       0.0011
    Erot(T)      =    3.7185       0.8887
    Etrans(T)    =    3.7185       0.8887
    PV(T)        =    2.4790       0.5925
    Total nonelectronic enthalpy:
    H_nonel(T)   =   67.3176      16.0893

  Contributions to the entropy at 298.15 K and 1.0 atm:
                     J/(mol*K)    cal/(mol*K)
    S_trans(T,P) =  144.8020      34.6085
    S_rot(T)     =   43.5773      10.4152
    S_vib(T)     =    0.0167       0.0040
    S_el         =    0.0000       0.0000
    Total entropy:
    S_total(T,P) =  188.3959      45.0277
  
  Various data used for thermodynamic analysis:
  
  Nonlinear molecule
  Principal moments of inertia (amu*angstrom^2): 0.54952, 1.23885, 1.78837
  Point group: c2v
  Order of point group: 4
  Rotational symmetry number: 2
  Rotational temperatures (K): 44.1373, 19.5780, 13.5622
  Electronic degeneracy: 1

  Function Parameters:
    value_accuracy    = 9.224063e-08 (1.000000e-07)
    gradient_accuracy = 9.224063e-06 (1.000000e-06)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04) (computed)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c1
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3693729440]
         2     H [    0.7839758990     0.0000000000    -0.1846864720]
         3     H [   -0.7839758990     0.0000000000    -0.1846864720]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.96000    1    2         O-H
      STRE       s2     0.96000    1    3         O-H
    Bends:
      BEND       b1   109.50000    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 30
    nshell = 13
    nprim  = 24
    name = "6-311G**"

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1571164588

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.46641
  Minimum orthogonalization residual = 0.0188915
                127284 integrals
  iter     1 energy =  -76.0453740011 delta = 8.83463e-02
                127292 integrals
  iter     2 energy =  -76.0456711669 delta = 1.14120e-03
                127291 integrals
  iter     3 energy =  -76.0456764986 delta = 1.80316e-04
                127292 integrals
  iter     4 energy =  -76.0456769294 delta = 3.23010e-05
                127291 integrals
  iter     5 energy =  -76.0456769821 delta = 1.11988e-05
                127291 integrals
  iter     6 energy =  -76.0456769888 delta = 4.68550e-06
                127292 integrals
  iter     7 energy =  -76.0456769891 delta = 1.09801e-06
                127282 integrals
  iter     8 energy =  -76.0456769891 delta = 2.46052e-07

  HOMO is     5   A =  -0.497601
  LUMO is     6   A =   0.150997

  total scf energy =  -76.0456769891
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    O   -0.905149  3.736351  5.161302  0.007496
      2    H    0.452574  0.544600  0.002825
      3    H    0.452574  0.544600  0.002825

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 5
    docc = [ 5 ]

  The following keywords in "h2ofrq_scf6311gssc2vfrq.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         3.65 4.00
  NAO:                        0.24 0.26
    vector:                   0.22 0.24
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.02 0.01
      fock:                   0.17 0.18
        accum:                0.00 0.00
        ao_gmat:              0.15 0.18
          start thread:       0.15 0.15
          stop thread:        0.00 0.02
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00
  calc:                       0.29 0.30
    vector:                   0.29 0.30
      density:                0.00 0.00
      evals:                  0.02 0.02
      extrap:                 0.02 0.01
      fock:                   0.18 0.20
        accum:                0.00 0.00
        ao_gmat:              0.16 0.19
          start thread:       0.16 0.17
          stop thread:        0.00 0.02
        init pmax:            0.01 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.02 0.01
          accum:              0.00 0.00
          ao_gmat:            0.01 0.01
            start thread:     0.01 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  hessian:                    2.98 3.30
    compute gradient:         1.68 1.91
      nuc rep:                0.00 0.00
      one electron gradient:  0.12 0.12
      overlap gradient:       0.05 0.04
      two electron gradient:  1.51 1.75
        contribution:         0.89 1.13
          start thread:       0.89 0.89
          stop thread:        0.00 0.23
        setup:                0.62 0.62
    vector:                   1.28 1.37
      density:                0.02 0.02
      evals:                  0.07 0.08
      extrap:                 0.07 0.07
      fock:                   0.90 1.01
        accum:                0.00 0.00
        ao_gmat:              0.87 0.97
          start thread:       0.86 0.86
          stop thread:        0.00 0.11
        init pmax:            0.00 0.00
        local data:           0.03 0.01
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.02
  input:                      0.13 0.14

  End Time: Sat Apr  6 13:35:37 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_scf6311gssc2vfrq.qci0000644001335200001440000000062210250460744023606 0ustar  cljanssuserstest_symmetry:
c1 c2v
test_basis:
STO-3G 6-311G**
method:
scf
followed:

fzv:

fixed:

test_method:
scf mp2
frequencies:
yes
label:
water test series
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_calc:
freq optfreq
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_scf6311gssc2voptfrq.in0000644001335200001440000000335510250460744024171 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water test series
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
    hessian: (
      point_group: symmetry = C2V
      checkpoint = no
      restart = no
    )
  )
  optimize = yes
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
% vibrational frequency input
  freq: (
    point_group: symmetry = C2V
    molecule = $:molecule
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_scf6311gssc2voptfrq.out0000644001335200001440000007167110250460744024400 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:35:37 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2ofrq_scf6311gssc2voptfrq
    restart_file  = h2ofrq_scf6311gssc2voptfrq.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             7
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            30
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  nuclear repulsion energy =    9.1571164588

                127194 integrals
  iter     1 energy =  -75.7283928106 delta = 9.87360e-02
                127292 integrals
  iter     2 energy =  -76.0314750633 delta = 3.60005e-02
                127291 integrals
  iter     3 energy =  -76.0437203673 delta = 6.49018e-03
                127292 integrals
  iter     4 energy =  -76.0452918417 delta = 2.49056e-03
                127291 integrals
  iter     5 energy =  -76.0456219144 delta = 9.38963e-04
                127291 integrals
  iter     6 energy =  -76.0456765911 delta = 5.91379e-04
                127292 integrals
  iter     7 energy =  -76.0456769437 delta = 3.76481e-05
                127292 integrals
  iter     8 energy =  -76.0456769851 delta = 1.26111e-05
                127291 integrals
  iter     9 energy =  -76.0456769889 delta = 3.98043e-06

  HOMO is     5   A =  -0.497602
  LUMO is     6   A =   0.150997

  total scf energy =  -76.0456769889

  SCF::compute: gradient accuracy = 1.0000000e-04

  Total Gradient:
       1   O   0.0000000000  -0.0000000000   0.0142368409
       2   H   0.0231234203  -0.0000000000  -0.0071184205
       3   H  -0.0231234203   0.0000000000  -0.0071184205

  Max Gradient     :   0.0231234203   0.0001000000  no
  Max Displacement :   0.0781181318   0.0001000000  no
  Gradient*Displace:   0.0036278335   0.0001000000  no

  taking step of size 0.103474

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000    -0.0000000000     0.3689983565]
       2     H [    0.7426375609     0.0000000000    -0.1844991782]
       3     H [   -0.7426375609     0.0000000000    -0.1844991782]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 3.1427837e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.4976334040

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.58466
  Minimum orthogonalization residual = 0.0161741
                127292 integrals
  iter     1 energy =  -76.0340970349 delta = 9.24310e-02
                127292 integrals
  iter     2 energy =  -76.0462906655 delta = 9.58553e-03
                127292 integrals
  iter     3 energy =  -76.0464927540 delta = 1.27619e-03
                127292 integrals
  iter     4 energy =  -76.0465035231 delta = 2.28297e-04
                127292 integrals
  iter     5 energy =  -76.0465047026 delta = 6.53829e-05
                127291 integrals
  iter     6 energy =  -76.0465049872 delta = 3.81337e-05
                127292 integrals
  iter     7 energy =  -76.0465049983 delta = 8.32543e-06
                127292 integrals
  iter     8 energy =  -76.0465049987 delta = 1.55190e-06

  HOMO is     5   A =  -0.501472
  LUMO is     6   A =   0.154726

  total scf energy =  -76.0465049987

  SCF::compute: gradient accuracy = 3.1427837e-05

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0229746839
       2   H  -0.0136695026  -0.0000000000   0.0114873420
       3   H   0.0136695026  -0.0000000000   0.0114873420

  Max Gradient     :   0.0229746839   0.0001000000  no
  Max Displacement :   0.0186576097   0.0001000000  no
  Gradient*Displace:   0.0010005895   0.0001000000  no

  taking step of size 0.039784

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000    -0.0000000000     0.3765303055]
       2     H [    0.7525107435     0.0000000000    -0.1882651527]
       3     H [   -0.7525107435     0.0000000000    -0.1882651527]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 2.0427764e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.3503989476

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54934
  Minimum orthogonalization residual = 0.0170561
                127291 integrals
  iter     1 energy =  -76.0449228033 delta = 8.66066e-02
                127292 integrals
  iter     2 energy =  -76.0469516607 delta = 4.87048e-03
                127291 integrals
  iter     3 energy =  -76.0469930779 delta = 7.84335e-04
                127292 integrals
  iter     4 energy =  -76.0469963091 delta = 1.44699e-04
                127291 integrals
  iter     5 energy =  -76.0469968335 delta = 4.52050e-05
                127291 integrals
  iter     6 energy =  -76.0469969623 delta = 2.87539e-05
                127292 integrals
  iter     7 energy =  -76.0469969658 delta = 4.28621e-06
                127291 integrals
  iter     8 energy =  -76.0469969659 delta = 9.38308e-07

  HOMO is     5   A =  -0.500390
  LUMO is     6   A =   0.152799

  total scf energy =  -76.0469969659

  SCF::compute: gradient accuracy = 2.0427764e-05

  Total Gradient:
       1   O   0.0000000000   0.0000000000  -0.0017172802
       2   H   0.0009892888  -0.0000000000   0.0008586401
       3   H  -0.0009892888  -0.0000000000   0.0008586401

  Max Gradient     :   0.0017172802   0.0001000000  no
  Max Displacement :   0.0050049478   0.0001000000  no
  Gradient*Displace:   0.0000216373   0.0001000000  yes

  taking step of size 0.009528

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.3789409680]
       2     H [    0.7498622390     0.0000000000    -0.1894704840]
       3     H [   -0.7498622390     0.0000000000    -0.1894704840]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 1.9905888e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.3510379540

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.5547
  Minimum orthogonalization residual = 0.016993
                127291 integrals
  iter     1 energy =  -76.0469396965 delta = 8.82719e-02
                127292 integrals
  iter     2 energy =  -76.0470093987 delta = 8.45311e-04
                127292 integrals
  iter     3 energy =  -76.0470108035 delta = 1.41582e-04
                127292 integrals
  iter     4 energy =  -76.0470108352 delta = 1.84081e-05
                127292 integrals
  iter     5 energy =  -76.0470108387 delta = 4.98810e-06
                127292 integrals
  iter     6 energy =  -76.0470108391 delta = 1.31745e-06
                127292 integrals
  iter     7 energy =  -76.0470108392 delta = 7.10003e-07
                127292 integrals
  iter     8 energy =  -76.0470108392 delta = 1.07469e-07

  HOMO is     5   A =  -0.500589
  LUMO is     6   A =   0.152655

  total scf energy =  -76.0470108392

  SCF::compute: gradient accuracy = 1.9905888e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0004822524
       2   H   0.0002793727   0.0000000000   0.0002411262
       3   H  -0.0002793727  -0.0000000000   0.0002411262

  Max Gradient     :   0.0004822524   0.0001000000  no
  Max Displacement :   0.0019723698   0.0001000000  no
  Gradient*Displace:   0.0000023930   0.0001000000  yes

  taking step of size 0.003740

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.3798853532]
       2     H [    0.7488185057     0.0000000000    -0.1899426766]
       3     H [   -0.7488185057     0.0000000000    -0.1899426766]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 5.6037762e-09

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.3512849433

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.55682
  Minimum orthogonalization residual = 0.0169694
                127292 integrals
  iter     1 energy =  -76.0470010674 delta = 8.84270e-02
                127292 integrals
  iter     2 energy =  -76.0470118055 delta = 3.33361e-04
                127292 integrals
  iter     3 energy =  -76.0470120224 delta = 5.56762e-05
                127292 integrals
  iter     4 energy =  -76.0470120273 delta = 7.26934e-06
                127292 integrals
  iter     5 energy =  -76.0470120278 delta = 1.87766e-06
                127292 integrals
  iter     6 energy =  -76.0470120279 delta = 5.83048e-07
                127292 integrals
  iter     7 energy =  -76.0470120279 delta = 2.82971e-07
                127292 integrals
  iter     8 energy =  -76.0470120279 delta = 4.29107e-08
                127292 integrals
  iter     9 energy =  -76.0470120279 delta = 6.94015e-09

  HOMO is     5   A =  -0.500667
  LUMO is     6   A =   0.152598

  total scf energy =  -76.0470120279

  SCF::compute: gradient accuracy = 5.6037762e-07

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0000028297
       2   H  -0.0000022738  -0.0000000000  -0.0000014149
       3   H   0.0000022738  -0.0000000000  -0.0000014149

  Max Gradient     :   0.0000028297   0.0001000000  yes
  Max Displacement :   0.0000139939   0.0001000000  yes
  Gradient*Displace:   0.0000000001   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -76.0470120279

  The external rank is 6
  Computing molecular hessian from 6 displacements:
  Starting at displacement: 0
  Hessian options: 
    displacement: 0.01 bohr
    gradient_accuracy: 1e-05 au
    eliminate_cubic_terms: yes
    only_totally_symmetric: no

  Beginning displacement 0:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.3512849433

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.55682
  Minimum orthogonalization residual = 0.0169694
                127292 integrals
  iter     1 energy =  -76.0470120279 delta = 8.85180e-02
                127292 integrals
  iter     2 energy =  -76.0470120279 delta = 2.05094e-10

  HOMO is     5   A =  -0.500667
  LUMO is     6   A =   0.152598

  total scf energy =  -76.0470120279

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0000028300
       2   H  -0.0000022737  -0.0000000000  -0.0000014150
       3   H   0.0000022737   0.0000000000  -0.0000014150

  Beginning displacement 1:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.3132060493

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54545
  Minimum orthogonalization residual = 0.0172299
                127291 integrals
  iter     1 energy =  -76.0468405241 delta = 8.81013e-02
                127292 integrals
  iter     2 energy =  -76.0469756826 delta = 1.09284e-03
                127291 integrals
  iter     3 energy =  -76.0469781903 delta = 1.66348e-04
                127292 integrals
  iter     4 energy =  -76.0469783679 delta = 3.15873e-05
                127291 integrals
  iter     5 energy =  -76.0469783967 delta = 1.01436e-05
                127291 integrals
  iter     6 energy =  -76.0469784035 delta = 6.35550e-06
                127292 integrals
  iter     7 energy =  -76.0469784037 delta = 1.03179e-06
                127291 integrals
  iter     8 energy =  -76.0469784037 delta = 2.09220e-07

  HOMO is     5   A =  -0.500317
  LUMO is     6   A =   0.152145

  total scf energy =  -76.0469784037

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0047866528
       2   H   0.0038689101  -0.0000000000  -0.0023933264
       3   H  -0.0038689101   0.0000000000  -0.0023933264

  Beginning displacement 2:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.3218788997

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.55541
  Minimum orthogonalization residual = 0.017094
                127292 integrals
  iter     1 energy =  -76.0468288673 delta = 8.83751e-02
                127292 integrals
  iter     2 energy =  -76.0469792980 delta = 1.08125e-03
                127292 integrals
  iter     3 energy =  -76.0469821446 delta = 1.78338e-04
                127292 integrals
  iter     4 energy =  -76.0469821929 delta = 2.41554e-05
                127292 integrals
  iter     5 energy =  -76.0469821979 delta = 4.20224e-06
                127292 integrals
  iter     6 energy =  -76.0469821993 delta = 2.97390e-06
                127292 integrals
  iter     7 energy =  -76.0469821995 delta = 1.00699e-06
                127292 integrals
  iter     8 energy =  -76.0469821995 delta = 1.78295e-07

  HOMO is     5   A =  -0.500668
  LUMO is     6   A =   0.152034

  total scf energy =  -76.0469821995

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0055841511
       2   H   0.0020515954  -0.0000000000  -0.0027920756
       3   H  -0.0020515954  -0.0000000000  -0.0027920756

  Beginning displacement 3:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.3896669540

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.56822
  Minimum orthogonalization residual = 0.0167128
                127292 integrals
  iter     1 energy =  -76.0464537794 delta = 8.97313e-02
                127292 integrals
  iter     2 energy =  -76.0469655920 delta = 2.90654e-03
                127291 integrals
  iter     3 energy =  -76.0469768066 delta = 4.54210e-04
                127292 integrals
  iter     4 energy =  -76.0469776370 delta = 7.73945e-05
                127292 integrals
  iter     5 energy =  -76.0469777488 delta = 2.26642e-05
                127292 integrals
  iter     6 energy =  -76.0469777773 delta = 1.34190e-05
                127292 integrals
  iter     7 energy =  -76.0469777782 delta = 2.15244e-06
                127292 integrals
  iter     8 energy =  -76.0469777783 delta = 4.87724e-07

  HOMO is     5   A =  -0.501020
  LUMO is     6   A =   0.153046

  total scf energy =  -76.0469777783

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0049271551
       2   H  -0.0039692149  -0.0000000000   0.0024635776
       3   H   0.0039692149  -0.0000000000   0.0024635776

  Beginning displacement 4:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.3805762961

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.55818
  Minimum orthogonalization residual = 0.0168523
                127291 integrals
  iter     1 energy =  -76.0468243456 delta = 8.86838e-02
                127292 integrals
  iter     2 energy =  -76.0469793763 delta = 1.11194e-03
                127291 integrals
  iter     3 energy =  -76.0469822684 delta = 1.79460e-04
                127292 integrals
  iter     4 energy =  -76.0469823161 delta = 2.45573e-05
                127292 integrals
  iter     5 energy =  -76.0469823217 delta = 4.24584e-06
                127291 integrals
  iter     6 energy =  -76.0469823230 delta = 3.04770e-06
                127292 integrals
  iter     7 energy =  -76.0469823232 delta = 9.75654e-07
                127291 integrals
  iter     8 energy =  -76.0469823232 delta = 1.85269e-07

  HOMO is     5   A =  -0.500666
  LUMO is     6   A =   0.153158

  total scf energy =  -76.0469823232

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O   0.0000000000   0.0000000000  -0.0055845592
       2   H  -0.0021149241  -0.0000000000   0.0027922796
       3   H   0.0021149241  -0.0000000000   0.0027922796

  Beginning displacement 5:
  Displacement is B1 in c2v.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.3515775761

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.55683
  Minimum orthogonalization residual = 0.0169602
                127292 integrals
  iter     1 energy =  -76.0464233630 delta = 8.78889e-02
                127292 integrals
  iter     2 energy =  -76.0469292283 delta = 2.13325e-03
                127291 integrals
  iter     3 energy =  -76.0469393307 delta = 3.47847e-04
                127292 integrals
  iter     4 energy =  -76.0469400429 delta = 5.95281e-05
                127292 integrals
  iter     5 energy =  -76.0469401291 delta = 1.74652e-05
                127292 integrals
  iter     6 energy =  -76.0469401480 delta = 9.09239e-06
                127292 integrals
  iter     7 energy =  -76.0469401490 delta = 2.14688e-06
                127292 integrals
  iter     8 energy =  -76.0469401491 delta = 4.41606e-07

  HOMO is     5   A =  -0.500671
  LUMO is     6   A =   0.152584

  total scf energy =  -76.0469401491

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O   0.0107469945   0.0000000000  -0.0001763155
       2   H  -0.0054663155  -0.0000000000   0.0041777679
       3   H  -0.0052806791   0.0000000000  -0.0040014524
  The external rank is 6

  Frequencies (cm-1; negative is imaginary):
  A1
     1  4142.29
     2  1750.70

  B1
     3  4237.73

  THERMODYNAMIC ANALYSIS:

  Contributions to the nonelectronic enthalpy at 298.15 K:
                     kJ/mol       kcal/mol
    E0vib        =   60.5952      14.4826
    Evib(T)      =    0.0045       0.0011
    Erot(T)      =    3.7185       0.8887
    Etrans(T)    =    3.7185       0.8887
    PV(T)        =    2.4790       0.5925
    Total nonelectronic enthalpy:
    H_nonel(T)   =   70.5156      16.8536

  Contributions to the entropy at 298.15 K and 1.0 atm:
                     J/(mol*K)    cal/(mol*K)
    S_trans(T,P) =  144.8020      34.6085
    S_rot(T)     =   43.2464      10.3361
    S_vib(T)     =    0.0168       0.0040
    S_el         =    0.0000       0.0000
    Total entropy:
    S_total(T,P) =  188.0652      44.9487
  
  Various data used for thermodynamic analysis:
  
  Nonlinear molecule
  Principal moments of inertia (amu*angstrom^2): 0.58124, 1.13023, 1.71148
  Point group: c2v
  Order of point group: 4
  Rotational symmetry number: 2
  Rotational temperatures (K): 41.7283, 21.4595, 14.1715
  Electronic degeneracy: 1

  Function Parameters:
    value_accuracy    = 9.098022e-08 (1.000000e-07)
    gradient_accuracy = 9.098022e-06 (5.603776e-07)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04) (computed)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c1
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [   -0.0000000000    -0.0000000000     0.3798853532]
         2     H [    0.7488185057     0.0000000000    -0.1899426766]
         3     H [   -0.7488185057     0.0000000000    -0.1899426766]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.94097    1    2         O-H
      STRE       s2     0.94097    1    3         O-H
    Bends:
      BEND       b1   105.45995    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 30
    nshell = 13
    nprim  = 24
    name = "6-311G**"

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.3512849433

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.55682
  Minimum orthogonalization residual = 0.0169694
                127292 integrals
  iter     1 energy =  -76.0466936130 delta = 8.85297e-02
                127292 integrals
  iter     2 energy =  -76.0470059807 delta = 1.20387e-03
                127291 integrals
  iter     3 energy =  -76.0470115250 delta = 1.89058e-04
                127292 integrals
  iter     4 energy =  -76.0470119693 delta = 3.35859e-05
                127292 integrals
  iter     5 energy =  -76.0470120215 delta = 1.12534e-05
                127291 integrals
  iter     6 energy =  -76.0470120276 delta = 4.47877e-06
                127292 integrals
  iter     7 energy =  -76.0470120279 delta = 1.01241e-06
                127287 integrals
  iter     8 energy =  -76.0470120279 delta = 2.24733e-07

  HOMO is     5   A =  -0.500667
  LUMO is     6   A =   0.152598

  total scf energy =  -76.0470120279
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    O   -0.891932  3.729839  5.153844  0.008249
      2    H    0.445966  0.551118  0.002917
      3    H    0.445966  0.551118  0.002917

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 5
    docc = [ 5 ]

  The following keywords in "h2ofrq_scf6311gssc2voptfrq.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         6.02 6.61
  NAO:                        0.26 0.26
    vector:                   0.24 0.24
      density:                0.00 0.00
      evals:                  0.03 0.01
      extrap:                 0.02 0.01
      fock:                   0.16 0.18
        accum:                0.00 0.00
        ao_gmat:              0.16 0.18
          start thread:       0.15 0.15
          stop thread:        0.00 0.02
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  calc:                       2.63 2.91
    compute gradient:         1.41 1.59
      nuc rep:                0.00 0.00
      one electron gradient:  0.10 0.10
      overlap gradient:       0.04 0.03
      two electron gradient:  1.26 1.45
        contribution:         0.75 0.94
          start thread:       0.74 0.74
          stop thread:        0.00 0.19
        setup:                0.51 0.52
    vector:                   1.20 1.30
      density:                0.03 0.02
      evals:                  0.06 0.07
      extrap:                 0.08 0.07
      fock:                   0.85 0.94
        accum:                0.00 0.00
        ao_gmat:              0.81 0.91
          start thread:       0.81 0.80
          stop thread:        0.00 0.10
        init pmax:            0.00 0.00
        local data:           0.02 0.01
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.01
      vector:                 0.02 0.02
        density:              0.01 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.01 0.01
          accum:              0.00 0.00
          ao_gmat:            0.01 0.01
            start thread:     0.01 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  hessian:                    2.99 3.29
    compute gradient:         1.68 1.91
      nuc rep:                0.00 0.00
      one electron gradient:  0.13 0.12
      overlap gradient:       0.04 0.04
      two electron gradient:  1.51 1.75
        contribution:         0.90 1.13
          start thread:       0.89 0.89
          stop thread:        0.00 0.23
        setup:                0.61 0.62
    vector:                   1.30 1.37
      density:                0.02 0.02
      evals:                  0.09 0.07
      extrap:                 0.08 0.07
      fock:                   0.93 1.01
        accum:                0.00 0.00
        ao_gmat:              0.89 0.97
          start thread:       0.88 0.85
          stop thread:        0.00 0.11
        init pmax:            0.02 0.00
        local data:           0.00 0.01
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.02
  input:                      0.13 0.14

  End Time: Sat Apr  6 13:35:44 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_scf6311gssc2voptfrq.qci0000644001335200001440000000062310250460744024332 0ustar  cljanssuserstest_symmetry:
c1 c2v
test_basis:
STO-3G 6-311G**
method:
scf
followed:

fzv:

fixed:

test_method:
scf mp2
frequencies:
yes
label:
water test series
socc:
auto
state:
1
optimize:
yes
docc:
auto
fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_calc:
freq optfreq
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_scfsto3gc1frq.in0000644001335200001440000000322010250460744023176 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water test series
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
    hessian: (
      checkpoint = no
      restart = no
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
% vibrational frequency input
  freq: (
    molecule = $:molecule
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_scfsto3gc1frq.out0000644001335200001440000004777110250460744023422 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:35:44 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2ofrq_scfsto3gc1frq
    restart_file  = h2ofrq_scfsto3gc1frq.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

  nuclear repulsion energy =    9.1571164588

                   733 integrals
  iter     1 energy =  -74.9607024827 delta = 7.72168e-01
                   733 integrals
  iter     2 energy =  -74.9607024827 delta = 6.14966e-10

  HOMO is     5   A =  -0.386942
  LUMO is     6   A =   0.592900

  total scf energy =  -74.9607024827

  Value of the MolecularEnergy:  -74.9607024827

  The external rank is 6
  Computing molecular hessian from 7 displacements:
  Starting at displacement: 0
  Hessian options: 
    displacement: 0.01 bohr
    gradient_accuracy: 1e-05 au
    eliminate_cubic_terms: yes
    only_totally_symmetric: no

  Beginning displacement 0:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1571164588

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
                   733 integrals
  iter     1 energy =  -74.9607024827 delta = 7.72168e-01
                   733 integrals
  iter     2 energy =  -74.9607024827 delta = 3.09484e-11

  HOMO is     5   A =  -0.386942
  LUMO is     6   A =   0.592900

  total scf energy =  -74.9607024827

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O   0.0000000000   0.0000000000  -0.0729842490
       2   H  -0.0120904564   0.0000000000   0.0364921245
       3   H   0.0120904564   0.0000000000   0.0364921245

  Beginning displacement 1:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1192817707

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.90566
  Minimum orthogonalization residual = 0.34745
                   733 integrals
  iter     1 energy =  -74.9611572894 delta = 7.71653e-01
                   733 integrals
  iter     2 energy =  -74.9611807976 delta = 1.99785e-03
                   733 integrals
  iter     3 energy =  -74.9611825474 delta = 6.20428e-04
                   733 integrals
  iter     4 energy =  -74.9611827322 delta = 2.62105e-04
                   733 integrals
  iter     5 energy =  -74.9611827391 delta = 4.57135e-05
                   733 integrals
  iter     6 energy =  -74.9611827392 delta = 6.27469e-06
                   733 integrals
  iter     7 energy =  -74.9611827392 delta = 3.32927e-07

  HOMO is     5   A =  -0.386770
  LUMO is     6   A =   0.589048

  total scf energy =  -74.9611827392

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O   0.0064697292  -0.0000000000  -0.0668865514
       2   H  -0.0109877635   0.0000000000   0.0358491448
       3   H   0.0045180344  -0.0000000000   0.0310374065

  Beginning displacement 2:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1456463235

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.91085
  Minimum orthogonalization residual = 0.34563
                   733 integrals
  iter     1 energy =  -74.9613090321 delta = 7.72581e-01
                   733 integrals
  iter     2 energy =  -74.9613184921 delta = 8.94456e-04
                   733 integrals
  iter     3 energy =  -74.9613190725 delta = 2.45754e-04
                   733 integrals
  iter     4 energy =  -74.9613191251 delta = 9.91454e-05
                   733 integrals
  iter     5 energy =  -74.9613191279 delta = 3.38275e-05
                   733 integrals
  iter     6 energy =  -74.9613191279 delta = 2.53706e-06
                   733 integrals
  iter     7 energy =  -74.9613191279 delta = 1.94559e-07

  HOMO is     5   A =  -0.387435
  LUMO is     6   A =   0.592973

  total scf energy =  -74.9613191279

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O   0.0012259492   0.0000000000  -0.0690180826
       2   H  -0.0122761749   0.0000000000   0.0349694888
       3   H   0.0110502258  -0.0000000000   0.0340485938

  Beginning displacement 3:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1353518961

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.90787
  Minimum orthogonalization residual = 0.346217
                   733 integrals
  iter     1 energy =  -74.9609498058 delta = 7.72494e-01
                   733 integrals
  iter     2 energy =  -74.9609797467 delta = 1.60298e-03
                   733 integrals
  iter     3 energy =  -74.9609813657 delta = 4.55474e-04
                   733 integrals
  iter     4 energy =  -74.9609814981 delta = 1.77877e-04
                   733 integrals
  iter     5 energy =  -74.9609815048 delta = 5.47602e-05
                   733 integrals
  iter     6 energy =  -74.9609815048 delta = 1.20935e-06
                   733 integrals
  iter     7 energy =  -74.9609815048 delta = 3.14211e-07

  HOMO is     5   A =  -0.386903
  LUMO is     6   A =   0.590659

  total scf energy =  -74.9609815048

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O  -0.0119041704  -0.0000000000  -0.0693336545
       2   H  -0.0037657525  -0.0000000000   0.0302346470
       3   H   0.0156699229   0.0000000000   0.0390990075

  Beginning displacement 4:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1953923585

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.91516
  Minimum orthogonalization residual = 0.342216
                   733 integrals
  iter     1 energy =  -74.9600436846 delta = 7.73185e-01
                   733 integrals
  iter     2 energy =  -74.9600934789 delta = 3.15252e-03
                   733 integrals
  iter     3 energy =  -74.9600978373 delta = 1.02987e-03
                   733 integrals
  iter     4 energy =  -74.9600983327 delta = 4.40506e-04
                   733 integrals
  iter     5 energy =  -74.9600983488 delta = 6.91694e-05
                   733 integrals
  iter     6 energy =  -74.9600983491 delta = 9.29431e-06
                   733 integrals
  iter     7 energy =  -74.9600983491 delta = 2.30193e-07

  HOMO is     5   A =  -0.387129
  LUMO is     6   A =   0.596674

  total scf energy =  -74.9600983491

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O  -0.0067596716   0.0000000000  -0.0792773942
       2   H  -0.0131988132  -0.0000000000   0.0371231062
       3   H   0.0199584848   0.0000000000   0.0421542881

  Beginning displacement 5:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1683344701

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.90992
  Minimum orthogonalization residual = 0.344173
                   733 integrals
  iter     1 energy =  -74.9600379440 delta = 7.71752e-01
                   733 integrals
  iter     2 energy =  -74.9600476871 delta = 9.04870e-04
                   733 integrals
  iter     3 energy =  -74.9600482689 delta = 2.45352e-04
                   733 integrals
  iter     4 energy =  -74.9600483202 delta = 9.75307e-05
                   733 integrals
  iter     5 energy =  -74.9600483230 delta = 3.35876e-05
                   733 integrals
  iter     6 energy =  -74.9600483230 delta = 2.51925e-06
                   733 integrals
  iter     7 energy =  -74.9600483230 delta = 2.00255e-07

  HOMO is     5   A =  -0.386437
  LUMO is     6   A =   0.592764

  total scf energy =  -74.9600483230

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O  -0.0012568551  -0.0000000000  -0.0768822133
       2   H  -0.0118911394  -0.0000000000   0.0379780761
       3   H   0.0131479945   0.0000000000   0.0389041372

  Beginning displacement 6:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1794144756

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.91298
  Minimum orthogonalization residual = 0.343196
                   733 integrals
  iter     1 energy =  -74.9602230671 delta = 7.71869e-01
                   733 integrals
  iter     2 energy =  -74.9602533433 delta = 1.60962e-03
                   733 integrals
  iter     3 energy =  -74.9602549552 delta = 4.53678e-04
                   733 integrals
  iter     4 energy =  -74.9602550854 delta = 1.76743e-04
                   733 integrals
  iter     5 energy =  -74.9602550918 delta = 5.39092e-05
                   733 integrals
  iter     6 energy =  -74.9602550918 delta = 1.35413e-06
                   733 integrals
  iter     7 energy =  -74.9602550918 delta = 2.33439e-07

  HOMO is     5   A =  -0.386997
  LUMO is     6   A =   0.594818

  total scf energy =  -74.9602550918

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O   0.0122250197   0.0000000000  -0.0769381063
       2   H  -0.0207582005  -0.0000000000   0.0430135601
       3   H   0.0085331808  -0.0000000000   0.0339245462
  The external rank is 6

  Frequencies (cm-1; negative is imaginary):
  A
     1  4735.31
     2  4421.81
     3  1961.48

  THERMODYNAMIC ANALYSIS:

  Contributions to the nonelectronic enthalpy at 298.15 K:
                     kJ/mol       kcal/mol
    E0vib        =   66.5040      15.8948
    Evib(T)      =    0.0018       0.0004
    Erot(T)      =    3.7185       0.8887
    Etrans(T)    =    3.7185       0.8887
    PV(T)        =    2.4790       0.5925
    Total nonelectronic enthalpy:
    H_nonel(T)   =   76.4217      18.2652

  Contributions to the entropy at 298.15 K and 1.0 atm:
                     J/(mol*K)    cal/(mol*K)
    S_trans(T,P) =  144.8020      34.6085
    S_rot(T)     =   49.3405      11.7927
    S_vib(T)     =    0.0067       0.0016
    S_el         =    0.0000       0.0000
    Total entropy:
    S_total(T,P) =  194.1492      46.4028
  
  Various data used for thermodynamic analysis:
  
  Nonlinear molecule
  Principal moments of inertia (amu*angstrom^2): 0.54952, 1.23885, 1.78837
  Point group: c1
  Order of point group: 1
  Rotational symmetry number: 1
  Rotational temperatures (K): 44.1373, 19.5780, 13.5622
  Electronic degeneracy: 1

  Function Parameters:
    value_accuracy    = 3.054325e-08 (1.000000e-07)
    gradient_accuracy = 3.054325e-06 (1.000000e-06)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04) (computed)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c1
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3693729440]
         2     H [    0.7839758990     0.0000000000    -0.1846864720]
         3     H [   -0.7839758990     0.0000000000    -0.1846864720]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.96000    1    2         O-H
      STRE       s2     0.96000    1    3         O-H
    Bends:
      BEND       b1   109.50000    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 7
    nshell = 4
    nprim  = 12
    name = "STO-3G"

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1571164588

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
                   733 integrals
  iter     1 energy =  -74.9606718751 delta = 7.71691e-01
                   733 integrals
  iter     2 energy =  -74.9607008507 delta = 1.79118e-03
                   733 integrals
  iter     3 energy =  -74.9607023630 delta = 4.94884e-04
                   733 integrals
  iter     4 energy =  -74.9607024775 delta = 1.85686e-04
                   733 integrals
  iter     5 energy =  -74.9607024827 delta = 4.38891e-05
                   733 integrals
  iter     6 energy =  -74.9607024827 delta = 3.15590e-06
                   733 integrals
  iter     7 energy =  -74.9607024827 delta = 5.60551e-07
                   733 integrals
  iter     8 energy =  -74.9607024827 delta = 1.09277e-07

  HOMO is     5   A =  -0.386942
  LUMO is     6   A =   0.592900

  total scf energy =  -74.9607024827
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    O   -0.404502  3.732558  4.671944
      2    H    0.202251  0.797749
      3    H    0.202251  0.797749

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 5
    docc = [ 5 ]

  The following keywords in "h2ofrq_scfsto3gc1frq.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.59 0.60
  NAO:                        0.03 0.03
    vector:                   0.03 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00
  calc:                       0.05 0.04
    vector:                   0.05 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
      vector:                 0.03 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.01 0.00
        fock:                 0.01 0.01
          accum:              0.00 0.00
          ao_gmat:            0.01 0.01
            start thread:     0.01 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  hessian:                    0.37 0.40
    compute gradient:         0.21 0.23
      nuc rep:                0.00 0.00
      one electron gradient:  0.04 0.03
      overlap gradient:       0.00 0.01
      two electron gradient:  0.17 0.19
        contribution:         0.03 0.04
          start thread:       0.03 0.04
          stop thread:        0.00 0.00
        setup:                0.14 0.15
    vector:                   0.15 0.15
      density:                0.00 0.01
      evals:                  0.01 0.01
      extrap:                 0.01 0.02
      fock:                   0.05 0.05
        accum:                0.00 0.00
        ao_gmat:              0.04 0.04
          start thread:       0.04 0.03
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.13 0.13

  End Time: Sat Apr  6 13:35:44 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_scfsto3gc1frq.qci0000644001335200001440000000061710250460744023353 0ustar  cljanssuserstest_symmetry:
c1 c2v
test_basis:
STO-3G 6-311G**
method:
scf
followed:

fzv:

fixed:

test_method:
scf mp2
frequencies:
yes
label:
water test series
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_calc:
freq optfreq
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_scfsto3gc1optfrq.in0000644001335200001440000000322110250460744023722 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water test series
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
    hessian: (
      checkpoint = no
      restart = no
    )
  )
  optimize = yes
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
% vibrational frequency input
  freq: (
    molecule = $:molecule
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_scfsto3gc1optfrq.out0000644001335200001440000007046710250460744024143 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:35:44 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2ofrq_scfsto3gc1optfrq
    restart_file  = h2ofrq_scfsto3gc1optfrq.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

  nuclear repulsion energy =    9.1571164588

                   733 integrals
  iter     1 energy =  -74.9607024827 delta = 7.72168e-01
                   733 integrals
  iter     2 energy =  -74.9607024827 delta = 6.14966e-10

  HOMO is     5   A =  -0.386942
  LUMO is     6   A =   0.592900

  total scf energy =  -74.9607024827

  SCF::compute: gradient accuracy = 1.0000000e-04

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0729842490
       2   H  -0.0120904564   0.0000000000   0.0364921245
       3   H   0.0120904564   0.0000000000   0.0364921245

  Max Gradient     :   0.0729842490   0.0001000000  no
  Max Displacement :   0.1100275815   0.0001000000  no
  Gradient*Displace:   0.0116038775   0.0001000000  no

  taking step of size 0.195457

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.4275970369]
       2     H [    0.7743131296     0.0000000000    -0.2137985184]
       3     H [   -0.7743131296     0.0000000000    -0.2137985184]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 6.0140210e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.7625686681

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88345
  Minimum orthogonalization residual = 0.373661
                   733 integrals
  iter     1 energy =  -74.9600557457 delta = 7.66216e-01
                   733 integrals
  iter     2 energy =  -74.9645681484 delta = 3.07904e-02
                   733 integrals
  iter     3 energy =  -74.9652139114 delta = 1.22430e-02
                   733 integrals
  iter     4 energy =  -74.9652936737 delta = 5.30781e-03
                   733 integrals
  iter     5 energy =  -74.9652956044 delta = 6.65831e-04
                   733 integrals
  iter     6 energy =  -74.9652956528 delta = 1.17553e-04
                   733 integrals
  iter     7 energy =  -74.9652956528 delta = 5.13824e-07

  HOMO is     5   A =  -0.391460
  LUMO is     6   A =   0.565640

  total scf energy =  -74.9652956528

  SCF::compute: gradient accuracy = 6.0140210e-05

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0189281435
       2   H   0.0161925604  -0.0000000000  -0.0094640718
       3   H  -0.0161925604  -0.0000000000  -0.0094640718

  Max Gradient     :   0.0189281435   0.0001000000  no
  Max Displacement :   0.0462248233   0.0001000000  no
  Gradient*Displace:   0.0014817497   0.0001000000  no

  taking step of size 0.058908

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.4278812074]
       2     H [    0.7498520047     0.0000000000    -0.2139406037]
       3     H [   -0.7498520047     0.0000000000    -0.2139406037]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 2.1310519e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.9310141606

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.91335
  Minimum orthogonalization residual = 0.361664
                   733 integrals
  iter     1 energy =  -74.9655992543 delta = 7.79083e-01
                   733 integrals
  iter     2 energy =  -74.9658114788 delta = 5.62911e-03
                   733 integrals
  iter     3 energy =  -74.9658210078 delta = 1.05601e-03
                   733 integrals
  iter     4 energy =  -74.9658214097 delta = 2.78062e-04
                   733 integrals
  iter     5 energy =  -74.9658214119 delta = 1.59594e-05
                   733 integrals
  iter     6 energy =  -74.9658214122 delta = 1.06676e-05

  HOMO is     5   A =  -0.393473
  LUMO is     6   A =   0.585729

  total scf energy =  -74.9658214122

  SCF::compute: gradient accuracy = 2.1310519e-05

  Total Gradient:
       1   O   0.0000000000  -0.0000000000   0.0004917686
       2   H  -0.0049560024   0.0000000000  -0.0002458843
       3   H   0.0049560024  -0.0000000000  -0.0002458843

  Max Gradient     :   0.0049560024   0.0001000000  no
  Max Displacement :   0.0166002180   0.0001000000  no
  Gradient*Displace:   0.0001709563   0.0001000000  no

  taking step of size 0.022950

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.4232792967]
       2     H [    0.7586364624    -0.0000000000    -0.2116396483]
       3     H [   -0.7586364624    -0.0000000000    -0.2116396483]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 8.1481549e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.9074557278

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9058
  Minimum orthogonalization residual = 0.363085
                   733 integrals
  iter     1 energy =  -74.9658760001 delta = 7.77075e-01
                   733 integrals
  iter     2 energy =  -74.9658960905 delta = 1.56731e-03
                   733 integrals
  iter     3 energy =  -74.9659002608 delta = 9.53666e-04
                   733 integrals
  iter     4 energy =  -74.9659005409 delta = 3.41816e-04
                   733 integrals
  iter     5 energy =  -74.9659005417 delta = 1.22645e-05
                   733 integrals
  iter     6 energy =  -74.9659005417 delta = 5.60889e-07

  HOMO is     5   A =  -0.392545
  LUMO is     6   A =   0.581747

  total scf energy =  -74.9659005417

  SCF::compute: gradient accuracy = 8.1481549e-06

  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.0006048632
       2   H   0.0001386420   0.0000000000   0.0003024316
       3   H  -0.0001386420  -0.0000000000   0.0003024316

  Max Gradient     :   0.0006048632   0.0001000000  no
  Max Displacement :   0.0011699905   0.0001000000  no
  Gradient*Displace:   0.0000013466   0.0001000000  yes

  taking step of size 0.002198

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.4238984290]
       2     H [    0.7580924982    -0.0000000000    -0.2119492145]
       3     H [   -0.7580924982    -0.0000000000    -0.2119492145]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 4.8212102e-09

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.9061536070

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.90602
  Minimum orthogonalization residual = 0.363205
                   733 integrals
  iter     1 energy =  -74.9659007700 delta = 7.76697e-01
                   733 integrals
  iter     2 energy =  -74.9659011131 delta = 2.61340e-04
                   733 integrals
  iter     3 energy =  -74.9659011859 delta = 1.48080e-04
                   733 integrals
  iter     4 energy =  -74.9659011889 delta = 3.21369e-05
                   733 integrals
  iter     5 energy =  -74.9659011889 delta = 2.79415e-06
                   731 integrals
  iter     6 energy =  -74.9659011888 delta = 3.45305e-07

  HOMO is     5   A =  -0.392617
  LUMO is     6   A =   0.581763

  total scf energy =  -74.9659011888

  SCF::compute: gradient accuracy = 4.8212102e-07

  Total Gradient:
       1   O  -0.0000000000  -0.0000000000   0.0000640341
       2   H   0.0000291212   0.0000000000  -0.0000320170
       3   H  -0.0000291212  -0.0000000000  -0.0000320170

  Max Gradient     :   0.0000640341   0.0001000000  yes
  Max Displacement :   0.0000580782   0.0001000000  yes
  Gradient*Displace:   0.0000000071   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -74.9659011888

  The external rank is 6
  Computing molecular hessian from 7 displacements:
  Starting at displacement: 0
  Hessian options: 
    displacement: 0.01 bohr
    gradient_accuracy: 1e-05 au
    eliminate_cubic_terms: yes
    only_totally_symmetric: no

  Beginning displacement 0:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.9061536070

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.90602
  Minimum orthogonalization residual = 0.363205
                   733 integrals
  iter     1 energy =  -74.9659011889 delta = 7.76791e-01
                   733 integrals
  iter     2 energy =  -74.9659011889 delta = 4.78834e-11

  HOMO is     5   A =  -0.392617
  LUMO is     6   A =   0.581763

  total scf energy =  -74.9659011889

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O  -0.0000000000  -0.0000000000   0.0000640341
       2   H   0.0000291212   0.0000000000  -0.0000320171
       3   H  -0.0000291212  -0.0000000000  -0.0000320171

  Beginning displacement 1:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.9508130050

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.91126
  Minimum orthogonalization residual = 0.359906
                   733 integrals
  iter     1 energy =  -74.9658130934 delta = 7.77480e-01
                   733 integrals
  iter     2 energy =  -74.9658411073 delta = 2.45298e-03
                   733 integrals
  iter     3 energy =  -74.9658438604 delta = 7.89890e-04
                   733 integrals
  iter     4 energy =  -74.9658441991 delta = 3.45040e-04
                   733 integrals
  iter     5 energy =  -74.9658442114 delta = 5.46179e-05
                   733 integrals
  iter     6 energy =  -74.9658442118 delta = 1.15026e-05

  HOMO is     5   A =  -0.392663
  LUMO is     6   A =   0.586081

  total scf energy =  -74.9658442118

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O  -0.0012251256  -0.0000000000  -0.0080535304
       2   H  -0.0035224104   0.0000000000   0.0035132748
       3   H   0.0047475360  -0.0000000000   0.0045402556

  Beginning displacement 2:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.9049959548

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9077
  Minimum orthogonalization residual = 0.363398
                   733 integrals
  iter     1 energy =  -74.9658228734 delta = 7.75722e-01
                   733 integrals
  iter     2 energy =  -74.9658742973 delta = 3.33904e-03
                   733 integrals
  iter     3 energy =  -74.9658813704 delta = 1.28786e-03
                   733 integrals
  iter     4 energy =  -74.9658822216 delta = 5.47005e-04
                   733 integrals
  iter     5 energy =  -74.9658822427 delta = 7.13057e-05
                   733 integrals
  iter     6 energy =  -74.9658822432 delta = 1.17844e-05
                   733 integrals
  iter     7 energy =  -74.9658822432 delta = 1.26155e-07

  HOMO is     5   A =  -0.392964
  LUMO is     6   A =   0.582289

  total scf energy =  -74.9658822432

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O  -0.0028783011   0.0000000000   0.0023299928
       2   H   0.0004656777  -0.0000000000  -0.0023809985
       3   H   0.0024126233  -0.0000000000   0.0000510057

  Beginning displacement 3:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.9016164279

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.90499
  Minimum orthogonalization residual = 0.363343
                   733 integrals
  iter     1 energy =  -74.9658088152 delta = 7.77104e-01
                   733 integrals
  iter     2 energy =  -74.9658292791 delta = 1.48195e-03
                   733 integrals
  iter     3 energy =  -74.9658313729 delta = 5.86825e-04
                   733 integrals
  iter     4 energy =  -74.9658316072 delta = 2.66196e-04
                   733 integrals
  iter     5 energy =  -74.9658316131 delta = 4.63000e-05
                   733 integrals
  iter     6 energy =  -74.9658316131 delta = 1.48151e-06
                   733 integrals
  iter     7 energy =  -74.9658316131 delta = 5.97052e-07
                   733 integrals
  iter     8 energy =  -74.9658316131 delta = 1.10616e-07

  HOMO is     5   A =  -0.392522
  LUMO is     6   A =   0.580865

  total scf energy =  -74.9658316131

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O  -0.0104648961   0.0000000000   0.0002083849
       2   H   0.0059383751  -0.0000000000  -0.0044843633
       3   H   0.0045265211  -0.0000000000   0.0042759784

  Beginning displacement 4:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.8618887010

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.90079
  Minimum orthogonalization residual = 0.366503
                   733 integrals
  iter     1 energy =  -74.9657798824 delta = 7.76145e-01
                   733 integrals
  iter     2 energy =  -74.9658383599 delta = 2.85608e-03
                   733 integrals
  iter     3 energy =  -74.9658429089 delta = 8.96844e-04
                   733 integrals
  iter     4 energy =  -74.9658433745 delta = 3.73189e-04
                   733 integrals
  iter     5 energy =  -74.9658433946 delta = 7.35201e-05
                   733 integrals
  iter     6 energy =  -74.9658433951 delta = 1.27858e-05
                   733 integrals
  iter     7 energy =  -74.9658433952 delta = 1.01155e-06
                   733 integrals
  iter     8 energy =  -74.9658433952 delta = 3.13170e-07

  HOMO is     5   A =  -0.392581
  LUMO is     6   A =   0.577457

  total scf energy =  -74.9658433952

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O   0.0011575988   0.0000000000   0.0080213077
       2   H   0.0034815234  -0.0000000000  -0.0035250224
       3   H  -0.0046391222  -0.0000000000  -0.0044962853

  Beginning displacement 5:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.9071572584

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.90433
  Minimum orthogonalization residual = 0.363008
                   733 integrals
  iter     1 energy =  -74.9658242646 delta = 7.77879e-01
                   733 integrals
  iter     2 energy =  -74.9658747017 delta = 3.32101e-03
                   733 integrals
  iter     3 energy =  -74.9658816935 delta = 1.28642e-03
                   733 integrals
  iter     4 energy =  -74.9658825251 delta = 5.41436e-04
                   733 integrals
  iter     5 energy =  -74.9658825460 delta = 7.14865e-05
                   733 integrals
  iter     6 energy =  -74.9658825465 delta = 1.13557e-05

  HOMO is     5   A =  -0.392263
  LUMO is     6   A =   0.581150

  total scf energy =  -74.9658825465

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O   0.0029153275   0.0000000000  -0.0021987721
       2   H  -0.0004345813  -0.0000000000   0.0023129217
       3   H  -0.0024807462  -0.0000000000  -0.0001141496

  Beginning displacement 6:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.9111240953

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.90711
  Minimum orthogonalization residual = 0.362701
                   733 integrals
  iter     1 energy =  -74.9658086051 delta = 7.76504e-01
                   733 integrals
  iter     2 energy =  -74.9658291525 delta = 1.47225e-03
                   733 integrals
  iter     3 energy =  -74.9658312402 delta = 5.82723e-04
                   733 integrals
  iter     4 energy =  -74.9658314710 delta = 2.64297e-04
                   733 integrals
  iter     5 energy =  -74.9658314766 delta = 4.51877e-05
                   733 integrals
  iter     6 energy =  -74.9658314766 delta = 1.58610e-06
                   733 integrals
  iter     7 energy =  -74.9658314766 delta = 6.86299e-07
                   733 integrals
  iter     8 energy =  -74.9658314766 delta = 1.04507e-07

  HOMO is     5   A =  -0.392725
  LUMO is     6   A =   0.582158

  total scf energy =  -74.9658314766

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O   0.0104953739   0.0000000000  -0.0003671690
       2   H  -0.0060248310  -0.0000000000   0.0045940837
       3   H  -0.0044705429  -0.0000000000  -0.0042269147
  The external rank is 6

  Frequencies (cm-1; negative is imaginary):
  A
     1  4390.80
     2  4139.80
     3  2170.05

  THERMODYNAMIC ANALYSIS:

  Contributions to the nonelectronic enthalpy at 298.15 K:
                     kJ/mol       kcal/mol
    E0vib        =   64.0042      15.2974
    Evib(T)      =    0.0007       0.0002
    Erot(T)      =    3.7185       0.8887
    Etrans(T)    =    3.7185       0.8887
    PV(T)        =    2.4790       0.5925
    Total nonelectronic enthalpy:
    H_nonel(T)   =   73.9208      17.6675

  Contributions to the entropy at 298.15 K and 1.0 atm:
                     J/(mol*K)    cal/(mol*K)
    S_trans(T,P) =  144.8020      34.6085
    S_rot(T)     =   50.4186      12.0503
    S_vib(T)     =    0.0027       0.0006
    S_el         =    0.0000       0.0000
    Total entropy:
    S_total(T,P) =  195.2232      46.6595
  
  Various data used for thermodynamic analysis:
  
  Nonlinear molecule
  Principal moments of inertia (amu*angstrom^2): 0.72373, 1.15840, 1.88213
  Point group: c1
  Order of point group: 1
  Rotational symmetry number: 1
  Rotational temperatures (K): 33.5129, 20.9377, 12.8866
  Electronic degeneracy: 1

  Function Parameters:
    value_accuracy    = 1.048111e-08 (1.000000e-07)
    gradient_accuracy = 1.048111e-06 (4.821210e-07)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04) (computed)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c1
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [   -0.0000000000    -0.0000000000     0.4238984290]
         2     H [    0.7580924982    -0.0000000000    -0.2119492145]
         3     H [   -0.7580924982    -0.0000000000    -0.2119492145]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.98945    1    2         O-H
      STRE       s2     0.98945    1    3         O-H
    Bends:
      BEND       b1   100.02373    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 7
    nshell = 4
    nprim  = 12
    name = "STO-3G"

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.9061536070

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.90602
  Minimum orthogonalization residual = 0.363205
                   733 integrals
  iter     1 energy =  -74.9658730630 delta = 7.76776e-01
                   733 integrals
  iter     2 energy =  -74.9658997901 delta = 1.45039e-03
                   733 integrals
  iter     3 energy =  -74.9659011269 delta = 3.65503e-04
                   733 integrals
  iter     4 energy =  -74.9659011873 delta = 9.04716e-05
                   733 integrals
  iter     5 energy =  -74.9659011889 delta = 1.87888e-05
                   733 integrals
  iter     6 energy =  -74.9659011889 delta = 1.09630e-06
                   733 integrals
  iter     7 energy =  -74.9659011889 delta = 4.89469e-07

  HOMO is     5   A =  -0.392617
  LUMO is     6   A =   0.581763

  total scf energy =  -74.9659011889
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    O   -0.365860  3.772732  4.593129
      2    H    0.182930  0.817070
      3    H    0.182930  0.817070

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 5
    docc = [ 5 ]

  The following keywords in "h2ofrq_scfsto3gc1optfrq.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.86 0.87
  NAO:                        0.03 0.03
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  calc:                       0.30 0.31
    compute gradient:         0.18 0.17
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  0.14 0.14
        contribution:         0.03 0.03
          start thread:       0.03 0.03
          stop thread:        0.00 0.00
        setup:                0.11 0.11
    vector:                   0.10 0.13
      density:                0.01 0.00
      evals:                  0.00 0.01
      extrap:                 0.00 0.01
      fock:                   0.04 0.03
        accum:                0.00 0.00
        ao_gmat:              0.04 0.03
          start thread:       0.01 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
      vector:                 0.01 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.01 0.00
        fock:                 0.00 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.01
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  hessian:                    0.39 0.40
    compute gradient:         0.22 0.23
      nuc rep:                0.00 0.00
      one electron gradient:  0.04 0.03
      overlap gradient:       0.01 0.01
      two electron gradient:  0.17 0.19
        contribution:         0.03 0.04
          start thread:       0.03 0.04
          stop thread:        0.00 0.00
        setup:                0.14 0.15
    vector:                   0.14 0.15
      density:                0.01 0.01
      evals:                  0.01 0.01
      extrap:                 0.02 0.02
      fock:                   0.04 0.05
        accum:                0.00 0.00
        ao_gmat:              0.03 0.04
          start thread:       0.03 0.03
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.13 0.13

  End Time: Sat Apr  6 13:35:45 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_scfsto3gc1optfrq.qci0000644001335200001440000000062010250460744024070 0ustar  cljanssuserstest_symmetry:
c1 c2v
test_basis:
STO-3G 6-311G**
method:
scf
followed:

fzv:

fixed:

test_method:
scf mp2
frequencies:
yes
label:
water test series
socc:
auto
state:
1
optimize:
yes
docc:
auto
fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_calc:
freq optfreq
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_scfsto3gc2vfrq.in0000644001335200001440000000335210250460744023373 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water test series
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
    hessian: (
      point_group: symmetry = C2V
      checkpoint = no
      restart = no
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
% vibrational frequency input
  freq: (
    point_group: symmetry = C2V
    molecule = $:molecule
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_scfsto3gc2vfrq.out0000644001335200001440000004416310250460744023601 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:35:45 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2ofrq_scfsto3gc2vfrq
    restart_file  = h2ofrq_scfsto3gc2vfrq.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

  nuclear repulsion energy =    9.1571164588

                   733 integrals
  iter     1 energy =  -74.9607024827 delta = 7.72168e-01
                   733 integrals
  iter     2 energy =  -74.9607024827 delta = 6.14966e-10

  HOMO is     5   A =  -0.386942
  LUMO is     6   A =   0.592900

  total scf energy =  -74.9607024827

  Value of the MolecularEnergy:  -74.9607024827

  The external rank is 6
  Computing molecular hessian from 6 displacements:
  Starting at displacement: 0
  Hessian options: 
    displacement: 0.01 bohr
    gradient_accuracy: 1e-05 au
    eliminate_cubic_terms: yes
    only_totally_symmetric: no

  Beginning displacement 0:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1571164588

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
                   733 integrals
  iter     1 energy =  -74.9607024827 delta = 7.72168e-01
                   733 integrals
  iter     2 energy =  -74.9607024827 delta = 3.09484e-11

  HOMO is     5   A =  -0.386942
  LUMO is     6   A =   0.592900

  total scf energy =  -74.9607024827

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O   0.0000000000   0.0000000000  -0.0729842490
       2   H  -0.0120904564   0.0000000000   0.0364921245
       3   H   0.0120904564   0.0000000000   0.0364921245

  Beginning displacement 1:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1315880753

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.90902
  Minimum orthogonalization residual = 0.346604
                   733 integrals
  iter     1 energy =  -74.9614609243 delta = 7.71653e-01
                   733 integrals
  iter     2 energy =  -74.9614844142 delta = 2.31284e-03
                   733 integrals
  iter     3 energy =  -74.9614880008 delta = 9.87747e-04
                   733 integrals
  iter     4 energy =  -74.9614883692 delta = 3.82748e-04
                   733 integrals
  iter     5 energy =  -74.9614883754 delta = 4.11302e-05
                   733 integrals
  iter     6 energy =  -74.9614883755 delta = 4.14321e-06

  HOMO is     5   A =  -0.387349
  LUMO is     6   A =   0.591518

  total scf energy =  -74.9614883755

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.0668050730
       2   H  -0.0100140356  -0.0000000000   0.0334025365
       3   H   0.0100140356   0.0000000000   0.0334025365

  Beginning displacement 2:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1948760979

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.91565
  Minimum orthogonalization residual = 0.342287
                   733 integrals
  iter     1 energy =  -74.9601887271 delta = 7.73561e-01
                   733 integrals
  iter     2 energy =  -74.9602556469 delta = 3.86138e-03
                   733 integrals
  iter     3 energy =  -74.9602631504 delta = 1.39208e-03
                   733 integrals
  iter     4 energy =  -74.9602640485 delta = 5.98388e-04
                   733 integrals
  iter     5 energy =  -74.9602640715 delta = 8.17901e-05
                   733 integrals
  iter     6 energy =  -74.9602640718 delta = 9.62819e-06

  HOMO is     5   A =  -0.387285
  LUMO is     6   A =   0.597039

  total scf energy =  -74.9602640718

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0785688736
       2   H  -0.0167586594   0.0000000000   0.0392844368
       3   H   0.0167586594  -0.0000000000   0.0392844368

  Beginning displacement 3:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1824897339

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.91174
  Minimum orthogonalization residual = 0.343204
                   733 integrals
  iter     1 energy =  -74.9598431101 delta = 7.72072e-01
                   733 integrals
  iter     2 energy =  -74.9598500510 delta = 1.03154e-03
                   733 integrals
  iter     3 energy =  -74.9598515143 delta = 6.35991e-04
                   733 integrals
  iter     4 energy =  -74.9598515804 delta = 1.76827e-04
                   733 integrals
  iter     5 energy =  -74.9598515806 delta = 4.75593e-06
                   733 integrals
  iter     6 energy =  -74.9598515806 delta = 9.71159e-07

  HOMO is     5   A =  -0.386525
  LUMO is     6   A =   0.594228

  total scf energy =  -74.9598515806

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O   0.0000000000   0.0000000000  -0.0791049488
       2   H  -0.0142078509   0.0000000000   0.0395524744
       3   H   0.0142078509  -0.0000000000   0.0395524744

  Beginning displacement 4:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1196611049

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.90517
  Minimum orthogonalization residual = 0.347488
                   733 integrals
  iter     1 energy =  -74.9609852664 delta = 7.70825e-01
                   733 integrals
  iter     2 energy =  -74.9610517783 delta = 3.81349e-03
                   733 integrals
  iter     3 energy =  -74.9610593107 delta = 1.38253e-03
                   733 integrals
  iter     4 energy =  -74.9610602318 delta = 6.03658e-04
                   733 integrals
  iter     5 energy =  -74.9610602558 delta = 8.29099e-05
                   733 integrals
  iter     6 energy =  -74.9610602562 delta = 1.01458e-05

  HOMO is     5   A =  -0.386611
  LUMO is     6   A =   0.588782

  total scf energy =  -74.9610602562

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.0675330235
       2   H  -0.0075239812  -0.0000000000   0.0337665117
       3   H   0.0075239812   0.0000000000   0.0337665117

  Beginning displacement 5:
  Displacement is B1 in c2v.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1574031199

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.91043
  Minimum orthogonalization residual = 0.34465
                   733 integrals
  iter     1 energy =  -74.9605659058 delta = 7.72807e-01
                   733 integrals
  iter     2 energy =  -74.9606082911 delta = 2.21079e-03
                   733 integrals
  iter     3 energy =  -74.9606103086 delta = 5.65937e-04
                   733 integrals
  iter     4 energy =  -74.9606104321 delta = 1.91022e-04
                   733 integrals
  iter     5 energy =  -74.9606104374 delta = 4.10939e-05
                   733 integrals
  iter     6 energy =  -74.9606104375 delta = 6.11870e-06
                   732 integrals
  iter     7 energy =  -74.9606104382 delta = 6.92936e-07
                   733 integrals
  iter     8 energy =  -74.9606104375 delta = 1.30835e-07

  HOMO is     5   A =  -0.386950
  LUMO is     6   A =   0.592685

  total scf energy =  -74.9606104375

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O   0.0138136071  -0.0000000000  -0.0731620193
       2   H  -0.0190934427  -0.0000000000   0.0417202831
       3   H   0.0052798356   0.0000000000   0.0314417362
  The external rank is 6

  Frequencies (cm-1; negative is imaginary):
  A1
     1  4421.31
     2  1961.34

  B1
     3  4735.12

  THERMODYNAMIC ANALYSIS:

  Contributions to the nonelectronic enthalpy at 298.15 K:
                     kJ/mol       kcal/mol
    E0vib        =   66.4990      15.8937
    Evib(T)      =    0.0018       0.0004
    Erot(T)      =    3.7185       0.8887
    Etrans(T)    =    3.7185       0.8887
    PV(T)        =    2.4790       0.5925
    Total nonelectronic enthalpy:
    H_nonel(T)   =   76.4167      18.2640

  Contributions to the entropy at 298.15 K and 1.0 atm:
                     J/(mol*K)    cal/(mol*K)
    S_trans(T,P) =  144.8020      34.6085
    S_rot(T)     =   43.5773      10.4152
    S_vib(T)     =    0.0067       0.0016
    S_el         =    0.0000       0.0000
    Total entropy:
    S_total(T,P) =  188.3860      45.0253
  
  Various data used for thermodynamic analysis:
  
  Nonlinear molecule
  Principal moments of inertia (amu*angstrom^2): 0.54952, 1.23885, 1.78837
  Point group: c2v
  Order of point group: 4
  Rotational symmetry number: 2
  Rotational temperatures (K): 44.1373, 19.5780, 13.5622
  Electronic degeneracy: 1

  Function Parameters:
    value_accuracy    = 1.920372e-08 (1.000000e-07)
    gradient_accuracy = 1.920372e-06 (1.000000e-06)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04) (computed)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c1
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3693729440]
         2     H [    0.7839758990     0.0000000000    -0.1846864720]
         3     H [   -0.7839758990     0.0000000000    -0.1846864720]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.96000    1    2         O-H
      STRE       s2     0.96000    1    3         O-H
    Bends:
      BEND       b1   109.50000    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 7
    nshell = 4
    nprim  = 12
    name = "STO-3G"

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1571164588

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
                   733 integrals
  iter     1 energy =  -74.9606724595 delta = 7.72166e-01
                   733 integrals
  iter     2 energy =  -74.9607013451 delta = 1.51388e-03
                   733 integrals
  iter     3 energy =  -74.9607024463 delta = 3.31708e-04
                   733 integrals
  iter     4 energy =  -74.9607024821 delta = 6.73971e-05
                   733 integrals
  iter     5 energy =  -74.9607024827 delta = 1.14850e-05
                   733 integrals
  iter     6 energy =  -74.9607024827 delta = 4.32646e-07

  HOMO is     5   A =  -0.386942
  LUMO is     6   A =   0.592900

  total scf energy =  -74.9607024827
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    O   -0.404502  3.732558  4.671944
      2    H    0.202251  0.797749
      3    H    0.202251  0.797749

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 5
    docc = [ 5 ]

  The following keywords in "h2ofrq_scfsto3gc2vfrq.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.52 0.54
  NAO:                        0.02 0.03
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  calc:                       0.04 0.04
    vector:                   0.04 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.00
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.01 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.01
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.01 0.00
  hessian:                    0.33 0.34
    compute gradient:         0.20 0.20
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.00 0.01
      two electron gradient:  0.18 0.17
        contribution:         0.05 0.04
          start thread:       0.04 0.03
          stop thread:        0.00 0.00
        setup:                0.13 0.13
    vector:                   0.13 0.13
      density:                0.01 0.00
      evals:                  0.01 0.01
      extrap:                 0.03 0.02
      fock:                   0.02 0.04
        accum:                0.00 0.00
        ao_gmat:              0.01 0.03
          start thread:       0.01 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.12 0.13

  End Time: Sat Apr  6 13:35:46 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_scfsto3gc2vfrq.qci0000644001335200001440000000062010250460744023534 0ustar  cljanssuserstest_symmetry:
c1 c2v
test_basis:
STO-3G 6-311G**
method:
scf
followed:

fzv:

fixed:

test_method:
scf mp2
frequencies:
yes
label:
water test series
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_calc:
freq optfreq
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_scfsto3gc2voptfrq.in0000644001335200001440000000335310250460744024117 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water test series
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
    hessian: (
      point_group: symmetry = C2V
      checkpoint = no
      restart = no
    )
  )
  optimize = yes
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
% vibrational frequency input
  freq: (
    point_group: symmetry = C2V
    molecule = $:molecule
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_scfsto3gc2voptfrq.out0000644001335200001440000006466010250460744024330 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:35:46 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2ofrq_scfsto3gc2voptfrq
    restart_file  = h2ofrq_scfsto3gc2voptfrq.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

  nuclear repulsion energy =    9.1571164588

                   733 integrals
  iter     1 energy =  -74.9607024827 delta = 7.72168e-01
                   733 integrals
  iter     2 energy =  -74.9607024827 delta = 6.14966e-10

  HOMO is     5   A =  -0.386942
  LUMO is     6   A =   0.592900

  total scf energy =  -74.9607024827

  SCF::compute: gradient accuracy = 1.0000000e-04

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0729842490
       2   H  -0.0120904564   0.0000000000   0.0364921245
       3   H   0.0120904564   0.0000000000   0.0364921245

  Max Gradient     :   0.0729842490   0.0001000000  no
  Max Displacement :   0.1100275815   0.0001000000  no
  Gradient*Displace:   0.0116038775   0.0001000000  no

  taking step of size 0.195457

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.4275970369]
       2     H [    0.7743131296     0.0000000000    -0.2137985184]
       3     H [   -0.7743131296     0.0000000000    -0.2137985184]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 6.0140210e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.7625686681

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88345
  Minimum orthogonalization residual = 0.373661
                   733 integrals
  iter     1 energy =  -74.9600557457 delta = 7.66216e-01
                   733 integrals
  iter     2 energy =  -74.9645681484 delta = 3.07904e-02
                   733 integrals
  iter     3 energy =  -74.9652139114 delta = 1.22430e-02
                   733 integrals
  iter     4 energy =  -74.9652936737 delta = 5.30781e-03
                   733 integrals
  iter     5 energy =  -74.9652956044 delta = 6.65831e-04
                   733 integrals
  iter     6 energy =  -74.9652956528 delta = 1.17553e-04
                   733 integrals
  iter     7 energy =  -74.9652956528 delta = 5.13824e-07

  HOMO is     5   A =  -0.391460
  LUMO is     6   A =   0.565640

  total scf energy =  -74.9652956528

  SCF::compute: gradient accuracy = 6.0140210e-05

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0189281435
       2   H   0.0161925604  -0.0000000000  -0.0094640718
       3   H  -0.0161925604  -0.0000000000  -0.0094640718

  Max Gradient     :   0.0189281435   0.0001000000  no
  Max Displacement :   0.0462248233   0.0001000000  no
  Gradient*Displace:   0.0014817497   0.0001000000  no

  taking step of size 0.058908

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.4278812074]
       2     H [    0.7498520047     0.0000000000    -0.2139406037]
       3     H [   -0.7498520047     0.0000000000    -0.2139406037]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 2.1310519e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.9310141606

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.91335
  Minimum orthogonalization residual = 0.361664
                   733 integrals
  iter     1 energy =  -74.9655992543 delta = 7.79083e-01
                   733 integrals
  iter     2 energy =  -74.9658114788 delta = 5.62911e-03
                   733 integrals
  iter     3 energy =  -74.9658210078 delta = 1.05601e-03
                   733 integrals
  iter     4 energy =  -74.9658214097 delta = 2.78062e-04
                   733 integrals
  iter     5 energy =  -74.9658214119 delta = 1.59594e-05
                   733 integrals
  iter     6 energy =  -74.9658214122 delta = 1.06676e-05

  HOMO is     5   A =  -0.393473
  LUMO is     6   A =   0.585729

  total scf energy =  -74.9658214122

  SCF::compute: gradient accuracy = 2.1310519e-05

  Total Gradient:
       1   O   0.0000000000  -0.0000000000   0.0004917686
       2   H  -0.0049560024   0.0000000000  -0.0002458843
       3   H   0.0049560024  -0.0000000000  -0.0002458843

  Max Gradient     :   0.0049560024   0.0001000000  no
  Max Displacement :   0.0166002180   0.0001000000  no
  Gradient*Displace:   0.0001709563   0.0001000000  no

  taking step of size 0.022950

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.4232792967]
       2     H [    0.7586364624    -0.0000000000    -0.2116396483]
       3     H [   -0.7586364624    -0.0000000000    -0.2116396483]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 8.1481549e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.9074557278

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9058
  Minimum orthogonalization residual = 0.363085
                   733 integrals
  iter     1 energy =  -74.9658760001 delta = 7.77075e-01
                   733 integrals
  iter     2 energy =  -74.9658960905 delta = 1.56731e-03
                   733 integrals
  iter     3 energy =  -74.9659002608 delta = 9.53666e-04
                   733 integrals
  iter     4 energy =  -74.9659005409 delta = 3.41816e-04
                   733 integrals
  iter     5 energy =  -74.9659005417 delta = 1.22645e-05
                   733 integrals
  iter     6 energy =  -74.9659005417 delta = 5.60889e-07

  HOMO is     5   A =  -0.392545
  LUMO is     6   A =   0.581747

  total scf energy =  -74.9659005417

  SCF::compute: gradient accuracy = 8.1481549e-06

  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.0006048632
       2   H   0.0001386420   0.0000000000   0.0003024316
       3   H  -0.0001386420  -0.0000000000   0.0003024316

  Max Gradient     :   0.0006048632   0.0001000000  no
  Max Displacement :   0.0011699905   0.0001000000  no
  Gradient*Displace:   0.0000013466   0.0001000000  yes

  taking step of size 0.002198

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.4238984290]
       2     H [    0.7580924982    -0.0000000000    -0.2119492145]
       3     H [   -0.7580924982    -0.0000000000    -0.2119492145]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 4.8212102e-09

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.9061536070

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.90602
  Minimum orthogonalization residual = 0.363205
                   733 integrals
  iter     1 energy =  -74.9659007700 delta = 7.76697e-01
                   733 integrals
  iter     2 energy =  -74.9659011131 delta = 2.61340e-04
                   733 integrals
  iter     3 energy =  -74.9659011859 delta = 1.48080e-04
                   733 integrals
  iter     4 energy =  -74.9659011889 delta = 3.21369e-05
                   733 integrals
  iter     5 energy =  -74.9659011889 delta = 2.79415e-06
                   731 integrals
  iter     6 energy =  -74.9659011888 delta = 3.45305e-07

  HOMO is     5   A =  -0.392617
  LUMO is     6   A =   0.581763

  total scf energy =  -74.9659011888

  SCF::compute: gradient accuracy = 4.8212102e-07

  Total Gradient:
       1   O  -0.0000000000  -0.0000000000   0.0000640341
       2   H   0.0000291212   0.0000000000  -0.0000320170
       3   H  -0.0000291212  -0.0000000000  -0.0000320170

  Max Gradient     :   0.0000640341   0.0001000000  yes
  Max Displacement :   0.0000580782   0.0001000000  yes
  Gradient*Displace:   0.0000000071   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -74.9659011888

  The external rank is 6
  Computing molecular hessian from 6 displacements:
  Starting at displacement: 0
  Hessian options: 
    displacement: 0.01 bohr
    gradient_accuracy: 1e-05 au
    eliminate_cubic_terms: yes
    only_totally_symmetric: no

  Beginning displacement 0:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.9061536070

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.90602
  Minimum orthogonalization residual = 0.363205
                   733 integrals
  iter     1 energy =  -74.9659011889 delta = 7.76791e-01
                   733 integrals
  iter     2 energy =  -74.9659011889 delta = 4.78834e-11

  HOMO is     5   A =  -0.392617
  LUMO is     6   A =   0.581763

  total scf energy =  -74.9659011889

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O  -0.0000000000  -0.0000000000   0.0000640341
       2   H   0.0000291212   0.0000000000  -0.0000320171
       3   H  -0.0000291212  -0.0000000000  -0.0000320171

  Beginning displacement 1:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.9017652169

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.90738
  Minimum orthogonalization residual = 0.363655
                   733 integrals
  iter     1 energy =  -74.9658762357 delta = 7.76615e-01
                   733 integrals
  iter     2 energy =  -74.9658835013 delta = 1.18413e-03
                   733 integrals
  iter     3 energy =  -74.9658851062 delta = 7.15106e-04
                   733 integrals
  iter     4 energy =  -74.9658851505 delta = 1.22961e-04
                   733 integrals
  iter     5 energy =  -74.9658851510 delta = 1.04249e-05
                   731 integrals
  iter     6 energy =  -74.9658851506 delta = 1.26702e-06

  HOMO is     5   A =  -0.392971
  LUMO is     6   A =   0.582017

  total scf energy =  -74.9658851506

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O  -0.0000000000  -0.0000000000   0.0029890656
       2   H  -0.0007094581   0.0000000000  -0.0014945328
       3   H   0.0007094581  -0.0000000000  -0.0014945328

  Beginning displacement 2:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.9508812501

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.91146
  Minimum orthogonalization residual = 0.359915
                   733 integrals
  iter     1 energy =  -74.9657834852 delta = 7.77902e-01
                   733 integrals
  iter     2 energy =  -74.9658377567 delta = 3.47008e-03
                   733 integrals
  iter     3 energy =  -74.9658450691 delta = 1.31938e-03
                   733 integrals
  iter     4 energy =  -74.9658459457 delta = 5.58077e-04
                   733 integrals
  iter     5 energy =  -74.9658459678 delta = 7.35883e-05
                   733 integrals
  iter     6 energy =  -74.9658459683 delta = 1.18429e-05

  HOMO is     5   A =  -0.392701
  LUMO is     6   A =   0.586163

  total scf energy =  -74.9658459683

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.0078502085
       2   H  -0.0042547284   0.0000000000   0.0039251043
       3   H   0.0042547284  -0.0000000000   0.0039251043

  Beginning displacement 3:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.9103309454

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.90465
  Minimum orthogonalization residual = 0.362783
                   733 integrals
  iter     1 energy =  -74.9658726258 delta = 7.76047e-01
                   733 integrals
  iter     2 energy =  -74.9658850747 delta = 1.41184e-03
                   733 integrals
  iter     3 energy =  -74.9658856405 delta = 2.86074e-04
                   733 integrals
  iter     4 energy =  -74.9658856659 delta = 8.51254e-05
                   733 integrals
  iter     5 energy =  -74.9658856661 delta = 6.25004e-06
                   733 integrals
  iter     6 energy =  -74.9658856661 delta = 4.11396e-06

  HOMO is     5   A =  -0.392253
  LUMO is     6   A =   0.581454

  total scf energy =  -74.9658856661

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.0028306959
       2   H   0.0007678399   0.0000000000   0.0014153479
       3   H  -0.0007678399  -0.0000000000   0.0014153479

  Beginning displacement 4:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.8618348904

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9006
  Minimum orthogonalization residual = 0.366497
                   733 integrals
  iter     1 energy =  -74.9657839616 delta = 7.75732e-01
                   733 integrals
  iter     2 energy =  -74.9658370780 delta = 3.40098e-03
                   733 integrals
  iter     3 energy =  -74.9658442546 delta = 1.29084e-03
                   733 integrals
  iter     4 energy =  -74.9658451392 delta = 5.55750e-04
                   733 integrals
  iter     5 energy =  -74.9658451628 delta = 7.50195e-05
                   733 integrals
  iter     6 energy =  -74.9658451634 delta = 1.30350e-05

  HOMO is     5   A =  -0.392544
  LUMO is     6   A =   0.577386

  total scf energy =  -74.9658451634

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O   0.0000000000  -0.0000000000   0.0078142156
       2   H   0.0041813176   0.0000000000  -0.0039071078
       3   H  -0.0041813176  -0.0000000000  -0.0039071078

  Beginning displacement 5:
  Displacement is B1 in c2v.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.9063915734

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.90605
  Minimum orthogonalization residual = 0.363005
                   733 integrals
  iter     1 energy =  -74.9657678554 delta = 7.77729e-01
                   733 integrals
  iter     2 energy =  -74.9658225593 delta = 2.80290e-03
                   733 integrals
  iter     3 energy =  -74.9658263905 delta = 8.21381e-04
                   733 integrals
  iter     4 energy =  -74.9658267503 delta = 3.27011e-04
                   733 integrals
  iter     5 energy =  -74.9658267669 delta = 6.55565e-05
                   733 integrals
  iter     6 energy =  -74.9658267676 delta = 1.38789e-05
                   733 integrals
  iter     7 energy =  -74.9658267676 delta = 8.86547e-07
                   733 integrals
  iter     8 energy =  -74.9658267676 delta = 2.78572e-07

  HOMO is     5   A =  -0.392624
  LUMO is     6   A =   0.581491

  total scf energy =  -74.9658267676

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O   0.0109383730  -0.0000000000  -0.0000910837
       2   H  -0.0055098015   0.0000000000   0.0046330688
       3   H  -0.0054285715  -0.0000000000  -0.0045419850
  The external rank is 6

  Frequencies (cm-1; negative is imaginary):
  A1
     1  4139.82
     2  2170.12

  B1
     3  4390.84

  THERMODYNAMIC ANALYSIS:

  Contributions to the nonelectronic enthalpy at 298.15 K:
                     kJ/mol       kcal/mol
    E0vib        =   64.0049      15.2975
    Evib(T)      =    0.0007       0.0002
    Erot(T)      =    3.7185       0.8887
    Etrans(T)    =    3.7185       0.8887
    PV(T)        =    2.4790       0.5925
    Total nonelectronic enthalpy:
    H_nonel(T)   =   73.9215      17.6677

  Contributions to the entropy at 298.15 K and 1.0 atm:
                     J/(mol*K)    cal/(mol*K)
    S_trans(T,P) =  144.8020      34.6085
    S_rot(T)     =   44.6554      10.6729
    S_vib(T)     =    0.0027       0.0006
    S_el         =    0.0000       0.0000
    Total entropy:
    S_total(T,P) =  189.4601      45.2820
  
  Various data used for thermodynamic analysis:
  
  Nonlinear molecule
  Principal moments of inertia (amu*angstrom^2): 0.72373, 1.15840, 1.88213
  Point group: c2v
  Order of point group: 4
  Rotational symmetry number: 2
  Rotational temperatures (K): 33.5129, 20.9377, 12.8866
  Electronic degeneracy: 1

  Function Parameters:
    value_accuracy    = 2.075779e-08 (1.000000e-07)
    gradient_accuracy = 2.075779e-06 (4.821210e-07)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04) (computed)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c1
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [   -0.0000000000    -0.0000000000     0.4238984290]
         2     H [    0.7580924982    -0.0000000000    -0.2119492145]
         3     H [   -0.7580924982    -0.0000000000    -0.2119492145]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.98945    1    2         O-H
      STRE       s2     0.98945    1    3         O-H
    Bends:
      BEND       b1   100.02373    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 7
    nshell = 4
    nprim  = 12
    name = "STO-3G"

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.9061536070

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.90602
  Minimum orthogonalization residual = 0.363205
                   733 integrals
  iter     1 energy =  -74.9658709402 delta = 7.76790e-01
                   733 integrals
  iter     2 energy =  -74.9658997032 delta = 1.50404e-03
                   733 integrals
  iter     3 energy =  -74.9659011256 delta = 3.76760e-04
                   733 integrals
  iter     4 energy =  -74.9659011875 delta = 9.05876e-05
                   733 integrals
  iter     5 energy =  -74.9659011889 delta = 1.70143e-05
                   733 integrals
  iter     6 energy =  -74.9659011889 delta = 5.76397e-07

  HOMO is     5   A =  -0.392617
  LUMO is     6   A =   0.581763

  total scf energy =  -74.9659011889
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    O   -0.365860  3.772732  4.593129
      2    H    0.182930  0.817070
      3    H    0.182930  0.817070

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 5
    docc = [ 5 ]

  The following keywords in "h2ofrq_scfsto3gc2voptfrq.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.78 0.81
  NAO:                        0.03 0.03
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  calc:                       0.29 0.31
    compute gradient:         0.15 0.16
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.02
      overlap gradient:       0.00 0.01
      two electron gradient:  0.12 0.14
        contribution:         0.01 0.03
          start thread:       0.01 0.03
          stop thread:        0.00 0.00
        setup:                0.11 0.11
    vector:                   0.12 0.13
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.03 0.03
        accum:                0.00 0.00
        ao_gmat:              0.02 0.03
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.01 0.00
        fock:                 0.00 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.01
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  hessian:                    0.32 0.34
    compute gradient:         0.20 0.20
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.02 0.01
      two electron gradient:  0.16 0.17
        contribution:         0.03 0.04
          start thread:       0.03 0.03
          stop thread:        0.00 0.00
        setup:                0.13 0.13
    vector:                   0.12 0.13
      density:                0.01 0.00
      evals:                  0.00 0.01
      extrap:                 0.03 0.02
      fock:                   0.03 0.04
        accum:                0.00 0.00
        ao_gmat:              0.02 0.03
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.01 0.00
        symm:                 0.00 0.00
  input:                      0.13 0.13

  End Time: Sat Apr  6 13:35:47 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2ofrq_scfsto3gc2voptfrq.qci0000644001335200001440000000062110250460744024260 0ustar  cljanssuserstest_symmetry:
c1 c2v
test_basis:
STO-3G 6-311G**
method:
scf
followed:

fzv:

fixed:

test_method:
scf mp2
frequencies:
yes
label:
water test series
socc:
auto
state:
1
optimize:
yes
docc:
auto
fzc:

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_calc:
freq optfreq
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2omp2_mp200631gsc2v.in0000644001335200001440000000317010250460744022455 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water mp2 test series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2omp2_mp200631gsc2v.out0000644001335200001440000002600210250460744022655 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:35:47 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-31gS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            10     1     5     3
        Maximum orthogonalization residual = 4.65234
        Minimum orthogonalization residual = 0.0224451
        The number of electrons in the projected density = 9.95775

  docc = [ 3 0 1 1 ]
  nbasis = 19

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2omp2_mp200631gsc2v
    restart_file  = h2omp2_mp200631gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    4712 Bytes
  Total memory used per node:     154040 Bytes
  Memory required for one pass:   154040 Bytes
  Minimum memory required:        51896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     19       8        6  
   nocc   nvir   nfzc   nfzv
    5      14     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 236328 bytes
  integral cache = 31760632 bytes
  nuclear repulsion energy =    9.1571164588

                 19108 integrals
  iter     1 energy =  -75.8312052141 delta = 2.13006e-01
                 19108 integrals
  iter     2 energy =  -75.9878207300 delta = 5.78322e-02
                 19108 integrals
  iter     3 energy =  -76.0050760043 delta = 1.50303e-02
                 19108 integrals
  iter     4 energy =  -76.0095370808 delta = 6.94368e-03
                 19108 integrals
  iter     5 energy =  -76.0098496950 delta = 2.33236e-03
                 19108 integrals
  iter     6 energy =  -76.0098614083 delta = 5.22468e-04
                 19108 integrals
  iter     7 energy =  -76.0098615983 delta = 5.73966e-05
                 19108 integrals
  iter     8 energy =  -76.0098616150 delta = 1.91130e-05
                 19108 integrals
  iter     9 energy =  -76.0098616160 delta = 4.72657e-06
                 19108 integrals
  iter    10 energy =  -76.0098616161 delta = 1.30723e-06
                 19108 integrals
  iter    11 energy =  -76.0098616161 delta = 1.40231e-07
                 19108 integrals
  iter    12 energy =  -76.0098616161 delta = 2.86889e-08

  HOMO is     1  B2 =  -0.495585
  LUMO is     4  A1 =   0.210597

  total scf energy =  -76.0098616161

  Memory used for integral intermediates: 236328 Bytes
  Memory used for integral storage:       15809528 Bytes
  Size of global distributed array:       72200 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.

  Largest first order coefficients (unique):
     1  -0.04780278  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     2  -0.03776445  3  A1  3  A1 ->  6  A1  6  A1 (+-+-)
     3  -0.03250484  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     4  -0.03197563  1  B2  3  A1 ->  2  B2  6  A1 (+-+-)
     5  -0.02778214  1  B2  3  A1 ->  2  B2  6  A1 (++++)
     6  -0.02666217  1  B2  1  B1 ->  2  B2  4  B1 (+-+-)
     7  -0.02637247  1  B1  1  B1 ->  4  B1  4  B1 (+-+-)
     8  -0.02546470  1  B2  1  B1 ->  2  B2  2  B1 (+-+-)
     9  -0.02386922  3  A1  1  B1 ->  6  A1  4  B1 (+-+-)
    10  -0.02362178  1  B1  1  B1 ->  3  B1  3  B1 (+-+-)

  RHF energy [au]:                    -76.009861616070
  MP2 correlation energy [au]:         -0.188525760827
  MP2 energy [au]:                    -76.198387376897

  Value of the MolecularEnergy:  -76.1983873769

  MBPT2:
    Function Parameters:
      value_accuracy    = 3.736686e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 19
      nshell = 8
      nprim  = 19
      name = "6-31G*"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 3.736686e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3693729440]
             2     H [    0.7839758990     0.0000000000    -0.1846864720]
             3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 19
        nshell = 8
        nprim  = 19
        name = "6-31G*"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "h2omp2_mp200631gsc2v.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                            CPU Wall
mpqc:                      0.40 0.42
  calc:                    0.21 0.22
    mp2-mem:               0.21 0.22
      mp2 passes:          0.05 0.05
        3. q.t.:           0.00 0.00
        4. q.t.:           0.00 0.00
        compute ecorr:     0.00 0.00
        divide (ia|jb)'s:  0.00 0.00
        erep+1.qt+2.qt:    0.05 0.05
      vector:              0.14 0.15
        density:           0.00 0.00
        evals:             0.00 0.01
        extrap:            0.00 0.01
        fock:              0.12 0.10
          accum:           0.00 0.00
          ao_gmat:         0.12 0.03
            start thread:  0.12 0.03
            stop thread:   0.00 0.00
          init pmax:       0.00 0.00
          local data:      0.00 0.00
          setup:           0.00 0.03
          sum:             0.00 0.00
          symm:            0.00 0.03
  input:                   0.18 0.19
    vector:                0.04 0.04
      density:             0.00 0.00
      evals:               0.00 0.00
      extrap:              0.01 0.01
      fock:                0.01 0.02
        accum:             0.00 0.00
        ao_gmat:           0.00 0.01
          start thread:    0.00 0.00
          stop thread:     0.00 0.00
        init pmax:         0.00 0.00
        local data:        0.00 0.00
        setup:             0.00 0.01
        sum:               0.00 0.00
        symm:              0.01 0.01

  End Time: Sat Apr  6 13:35:47 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2omp2_mp200631gsc2v.qci0000644001335200001440000000063710250460744022630 0ustar  cljanssuserstest_symmetry:
c2v
test_basis:
6-31G*
method:
mp2
followed:

fzv:
0
fixed:

test_method:
mp2
frequencies:
no
label:
water mp2 test series
test_fzv:
0 1
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:
0
molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_fzc:
0 1
test_calc:
energy opt
basis:
6-31G*
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2omp2_mp200631gsc2vopt.in0000644001335200001440000000317110250460744023201 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water mp2 test series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = yes
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2omp2_mp200631gsc2vopt.out0000644001335200001440000012377510250460744023417 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:35:47 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-31gS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            10     1     5     3
        Maximum orthogonalization residual = 4.65234
        Minimum orthogonalization residual = 0.0224451
        The number of electrons in the projected density = 9.95775

  docc = [ 3 0 1 1 ]
  nbasis = 19

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2omp2_mp200631gsc2vopt
    restart_file  = h2omp2_mp200631gsc2vopt.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    9736 Bytes
  Total memory used per node:     159064 Bytes
  Memory required for one pass:   159064 Bytes
  Minimum memory required:        56920 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     19       8        6  
   nocc   nvir   nfzc   nfzv
    5      14     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 236328 bytes
  integral cache = 31760632 bytes
  nuclear repulsion energy =    9.1571164588

                 19108 integrals
  iter     1 energy =  -75.8312052141 delta = 2.13006e-01
                 19108 integrals
  iter     2 energy =  -75.9878207300 delta = 5.78322e-02
                 19108 integrals
  iter     3 energy =  -76.0050760043 delta = 1.50303e-02
                 19108 integrals
  iter     4 energy =  -76.0095370808 delta = 6.94368e-03
                 19108 integrals
  iter     5 energy =  -76.0098496950 delta = 2.33236e-03
                 19108 integrals
  iter     6 energy =  -76.0098614083 delta = 5.22468e-04
                 19108 integrals
  iter     7 energy =  -76.0098615983 delta = 5.73966e-05
                 19108 integrals
  iter     8 energy =  -76.0098616150 delta = 1.91130e-05
                 19108 integrals
  iter     9 energy =  -76.0098616160 delta = 4.72657e-06
                 19108 integrals
  iter    10 energy =  -76.0098616161 delta = 1.30723e-06
                 19108 integrals
  iter    11 energy =  -76.0098616161 delta = 1.40231e-07
                 19108 integrals
  iter    12 energy =  -76.0098616161 delta = 2.86889e-08

  HOMO is     1  B2 =  -0.495585
  LUMO is     4  A1 =   0.210597

  total scf energy =  -76.0098616161

  Memory used for integral intermediates: 823288 Bytes
  Memory used for integral storage:       15518560 Bytes
  Size of global distributed array:       72200 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04780278  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     2  -0.03776445  3  A1  3  A1 ->  6  A1  6  A1 (+-+-)
     3  -0.03250484  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     4  -0.03197563  1  B2  3  A1 ->  2  B2  6  A1 (+-+-)
     5  -0.02778214  1  B2  3  A1 ->  2  B2  6  A1 (++++)
     6  -0.02666217  1  B2  1  B1 ->  2  B2  4  B1 (+-+-)
     7  -0.02637247  1  B1  1  B1 ->  4  B1  4  B1 (+-+-)
     8  -0.02546470  1  B2  1  B1 ->  2  B2  2  B1 (+-+-)
     9  -0.02386922  3  A1  1  B1 ->  6  A1  4  B1 (+-+-)
    10  -0.02362178  1  B1  1  B1 ->  3  B1  3  B1 (+-+-)

  RHF energy [au]:                    -76.009861616070
  MP2 correlation energy [au]:         -0.188525760827
  MP2 energy [au]:                    -76.198387376897

  D1(MP2)                =   0.00737209
  S2 matrix 1-norm       =   0.00798077
  S2 matrix inf-norm     =   0.01368068
  S2 diagnostic          =   0.00398187

  Largest S2 values (unique determinants):
     1   0.00573256  3  A1 ->  4  A1
     2   0.00560953  1  B2 ->  2  B2
     3  -0.00531858  1  B1 ->  4  B1
     4   0.00397797  1  B1 ->  2  B1
     5   0.00321923  2  A1 ->  6  A1
     6  -0.00275147  1  B1 ->  5  B1
     7   0.00242921  2  A1 -> 10  A1
     8   0.00238803  3  A1 ->  5  A1
     9   0.00221104  3  A1 ->  9  A1
    10  -0.00212545  2  A1 ->  4  A1

  D2(MP1) =   0.10578693

  CPHF: iter =  1 rms(P) = 0.0037702494 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0015506098 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0002023687 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000298944 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000057947 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000006058 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000368 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000028 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000  -0.0000000000  -0.0207246060
       2   H   0.0003319852  -0.0000000000   0.0103623030
       3   H  -0.0003319852   0.0000000000   0.0103623030

  Max Gradient     :   0.0207246060   0.0001000000  no
  Max Displacement :   0.0347204746   0.0001000000  no
  Gradient*Displace:   0.0010915268   0.0001000000  no

  taking step of size 0.062236

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000    -0.0000000000     0.3877462293]
       2     H [    0.7742729108     0.0000000000    -0.1938731146]
       3     H [   -0.7742729108    -0.0000000000    -0.1938731146]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            10     1     5     3
  Maximum orthogonalization residual = 4.64428
  Minimum orthogonalization residual = 0.0227146

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    9736 Bytes
  Total memory used per node:     159064 Bytes
  Memory required for one pass:   159064 Bytes
  Minimum memory required:        56920 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     19       8        6  
   nocc   nvir   nfzc   nfzv
    5      14     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 236328 bytes
  integral cache = 31760632 bytes
  nuclear repulsion energy =    9.0849321825

  Using symmetric orthogonalization.
  n(SO):            10     1     5     3
  Maximum orthogonalization residual = 4.64428
  Minimum orthogonalization residual = 0.0227146
                 19108 integrals
  iter     1 energy =  -76.0091016159 delta = 2.09272e-01
                 19108 integrals
  iter     2 energy =  -76.0097358992 delta = 4.05826e-03
                 19108 integrals
  iter     3 energy =  -76.0097808564 delta = 9.80788e-04
                 19108 integrals
  iter     4 energy =  -76.0097895664 delta = 3.39084e-04
                 19108 integrals
  iter     5 energy =  -76.0097913305 delta = 1.73744e-04
                 19108 integrals
  iter     6 energy =  -76.0097915406 delta = 8.18465e-05
                 19108 integrals
  iter     7 energy =  -76.0097915419 delta = 5.77517e-06
                 19108 integrals
  iter     8 energy =  -76.0097915419 delta = 1.04984e-06
                 19108 integrals
  iter     9 energy =  -76.0097915419 delta = 1.44834e-07
                 19108 integrals
  iter    10 energy =  -76.0097915419 delta = 5.08161e-08
                 19108 integrals
  iter    11 energy =  -76.0097915419 delta = 1.13789e-08

  HOMO is     1  B2 =  -0.496446
  LUMO is     4  A1 =   0.208491

  total scf energy =  -76.0097915419

  Memory used for integral intermediates: 823288 Bytes
  Memory used for integral storage:       15518560 Bytes
  Size of global distributed array:       72200 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04778740  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     2  -0.03565156  3  A1  3  A1 ->  6  A1  6  A1 (+-+-)
     3  -0.03395513  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     4  -0.03072605  1  B2  3  A1 ->  2  B2  6  A1 (+-+-)
     5  -0.02702190  1  B2  3  A1 ->  2  B2  6  A1 (++++)
     6  -0.02672551  1  B2  1  B1 ->  2  B2  4  B1 (+-+-)
     7  -0.02642033  1  B1  1  B1 ->  4  B1  4  B1 (+-+-)
     8  -0.02583329  1  B2  1  B1 ->  2  B2  2  B1 (+-+-)
     9  -0.02393061  1  B1  1  B1 ->  3  B1  3  B1 (+-+-)
    10  -0.02340267  3  A1  1  B1 ->  6  A1  4  B1 (+-+-)

  RHF energy [au]:                    -76.009791541932
  MP2 correlation energy [au]:         -0.189323727023
  MP2 energy [au]:                    -76.199115268956

  D1(MP2)                =   0.00756254
  S2 matrix 1-norm       =   0.00793847
  S2 matrix inf-norm     =   0.01396924
  S2 diagnostic          =   0.00407245

  Largest S2 values (unique determinants):
     1   0.00598075  3  A1 ->  4  A1
     2   0.00569183  1  B2 ->  2  B2
     3  -0.00555583  1  B1 ->  4  B1
     4   0.00394530  1  B1 ->  2  B1
     5  -0.00320768  2  A1 ->  6  A1
     6  -0.00285750  1  B1 ->  5  B1
     7   0.00243647  3  A1 ->  5  A1
     8  -0.00242543  2  A1 -> 10  A1
     9   0.00230521  3  A1 ->  9  A1
    10   0.00195972  3  A1 ->  7  A1

  D2(MP1) =   0.10696770

  CPHF: iter =  1 rms(P) = 0.0037176764 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0015435126 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0002142555 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000317702 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000060534 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000006645 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000403 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000030 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000  -0.0000000000  -0.0046910521
       2   H   0.0030364538  -0.0000000000   0.0023455261
       3   H  -0.0030364538   0.0000000000   0.0023455261

  Max Gradient     :   0.0046910521   0.0001000000  no
  Max Displacement :   0.0264370937   0.0001000000  no
  Gradient*Displace:   0.0003033755   0.0001000000  no

  taking step of size 0.044151

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000     0.0000000000     0.3984872419]
       2     H [    0.7602830022     0.0000000000    -0.1992436209]
       3     H [   -0.7602830022    -0.0000000000    -0.1992436209]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            10     1     5     3
  Maximum orthogonalization residual = 4.65624
  Minimum orthogonalization residual = 0.0226461

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    9736 Bytes
  Total memory used per node:     159064 Bytes
  Memory required for one pass:   159064 Bytes
  Minimum memory required:        56920 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     19       8        6  
   nocc   nvir   nfzc   nfzv
    5      14     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 236328 bytes
  integral cache = 31760632 bytes
  nuclear repulsion energy =    9.1027440947

  Using symmetric orthogonalization.
  n(SO):            10     1     5     3
  Maximum orthogonalization residual = 4.65624
  Minimum orthogonalization residual = 0.0226461
                 19108 integrals
  iter     1 energy =  -76.0096154974 delta = 2.09660e-01
                 19108 integrals
  iter     2 energy =  -76.0098888973 delta = 2.18813e-03
                 19108 integrals
  iter     3 energy =  -76.0099022964 delta = 5.18466e-04
                 19108 integrals
  iter     4 energy =  -76.0099034611 delta = 1.33506e-04
                 19108 integrals
  iter     5 energy =  -76.0099037293 delta = 5.55319e-05
                 19108 integrals
  iter     6 energy =  -76.0099038024 delta = 4.87849e-05
                 19108 integrals
  iter     7 energy =  -76.0099038027 delta = 2.58600e-06
                 19108 integrals
  iter     8 energy =  -76.0099038027 delta = 2.85143e-07
                 19108 integrals
  iter     9 energy =  -76.0099038027 delta = 2.88881e-08

  HOMO is     1  B2 =  -0.497598
  LUMO is     4  A1 =   0.208475

  total scf energy =  -76.0099038027

  Memory used for integral intermediates: 823288 Bytes
  Memory used for integral storage:       15518560 Bytes
  Size of global distributed array:       72200 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04776582  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     2  -0.03436969  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     3  -0.03006923  3  A1  3  A1 ->  6  A1  6  A1 (+-+-)
     4  -0.02728934  1  B2  3  A1 ->  2  B2  6  A1 (+-+-)
     5  -0.02681707  1  B2  1  B1 ->  2  B2  4  B1 (+-+-)
     6  -0.02662015  1  B1  1  B1 ->  4  B1  4  B1 (+-+-)
     7  -0.02590513  1  B2  1  B1 ->  2  B2  2  B1 (+-+-)
     8  -0.02464167  1  B2  3  A1 ->  2  B2  6  A1 (++++)
     9  -0.02401654  1  B1  1  B1 ->  3  B1  3  B1 (+-+-)
    10  -0.02331350  1  B2  1  B1 ->  2  B2  2  B1 (++++)

  RHF energy [au]:                    -76.009903802665
  MP2 correlation energy [au]:         -0.189331969803
  MP2 energy [au]:                    -76.199235772468

  D1(MP2)                =   0.00761315
  S2 matrix 1-norm       =   0.00784022
  S2 matrix inf-norm     =   0.01403351
  S2 diagnostic          =   0.00409009

  Largest S2 values (unique determinants):
     1  -0.00602255  3  A1 ->  4  A1
     2   0.00572139  1  B2 ->  2  B2
     3  -0.00558826  1  B1 ->  4  B1
     4   0.00400580  1  B1 ->  2  B1
     5  -0.00286416  1  B1 ->  5  B1
     6   0.00282521  2  A1 ->  6  A1
     7   0.00246382  3  A1 ->  5  A1
     8   0.00240985  2  A1 -> 10  A1
     9   0.00231351  2  A1 ->  5  A1
    10  -0.00230717  3  A1 ->  9  A1

  D2(MP1) =   0.10714023

  CPHF: iter =  1 rms(P) = 0.0036965045 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0015314579 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0002169999 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000322457 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000061608 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000006783 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000407 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000029 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000  -0.0000000000  -0.0009090461
       2   H  -0.0017201723  -0.0000000000   0.0004545230
       3   H   0.0017201723   0.0000000000   0.0004545230

  Max Gradient     :   0.0017201723   0.0001000000  no
  Max Displacement :   0.0058239871   0.0001000000  no
  Gradient*Displace:   0.0000178828   0.0001000000  yes

  taking step of size 0.007423

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000     0.0000000000     0.3976514274]
       2     H [    0.7633649237     0.0000000000    -0.1988257137]
       3     H [   -0.7633649237    -0.0000000000    -0.1988257137]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            10     1     5     3
  Maximum orthogonalization residual = 4.65117
  Minimum orthogonalization residual = 0.0227099

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    9736 Bytes
  Total memory used per node:     159064 Bytes
  Memory required for one pass:   159064 Bytes
  Minimum memory required:        56920 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     19       8        6  
   nocc   nvir   nfzc   nfzv
    5      14     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 236328 bytes
  integral cache = 31760632 bytes
  nuclear repulsion energy =    9.0864077430

  Using symmetric orthogonalization.
  n(SO):            10     1     5     3
  Maximum orthogonalization residual = 4.65117
  Minimum orthogonalization residual = 0.0227099
                 19108 integrals
  iter     1 energy =  -76.0097812776 delta = 2.09996e-01
                 19108 integrals
  iter     2 energy =  -76.0097915391 delta = 3.54040e-04
                 19108 integrals
  iter     3 energy =  -76.0097919095 delta = 8.07400e-05
                 19108 integrals
  iter     4 energy =  -76.0097919701 delta = 2.55235e-05
                 19108 integrals
  iter     5 energy =  -76.0097919768 delta = 9.04247e-06
                 19108 integrals
  iter     6 energy =  -76.0097919776 delta = 4.02525e-06
                 19108 integrals
  iter     7 energy =  -76.0097919777 delta = 7.72974e-07
                 19108 integrals
  iter     8 energy =  -76.0097919777 delta = 1.62678e-07
                 19108 integrals
  iter     9 energy =  -76.0097919777 delta = 4.76440e-08

  HOMO is     1  B2 =  -0.497347
  LUMO is     4  A1 =   0.208163

  total scf energy =  -76.0097919777

  Memory used for integral intermediates: 823288 Bytes
  Memory used for integral storage:       15518560 Bytes
  Size of global distributed array:       72200 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04777064  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     2  -0.03445295  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     3  -0.03160512  3  A1  3  A1 ->  6  A1  6  A1 (+-+-)
     4  -0.02825792  1  B2  3  A1 ->  2  B2  6  A1 (+-+-)
     5  -0.02679792  1  B2  1  B1 ->  2  B2  4  B1 (+-+-)
     6  -0.02656401  1  B1  1  B1 ->  4  B1  4  B1 (+-+-)
     7  -0.02593526  1  B2  1  B1 ->  2  B2  2  B1 (+-+-)
     8  -0.02534163  1  B2  3  A1 ->  2  B2  6  A1 (++++)
     9  -0.02402789  1  B1  1  B1 ->  3  B1  3  B1 (+-+-)
    10  -0.02334375  1  B2  1  B1 ->  2  B2  2  B1 (++++)

  RHF energy [au]:                    -76.009791977676
  MP2 correlation energy [au]:         -0.189452115890
  MP2 energy [au]:                    -76.199244093566

  D1(MP2)                =   0.00762581
  S2 matrix 1-norm       =   0.00786310
  S2 matrix inf-norm     =   0.01405521
  S2 diagnostic          =   0.00409823

  Largest S2 values (unique determinants):
     1  -0.00604327  3  A1 ->  4  A1
     2   0.00572383  1  B2 ->  2  B2
     3  -0.00561216  1  B1 ->  4  B1
     4   0.00398445  1  B1 ->  2  B1
     5   0.00294963  2  A1 ->  6  A1
     6  -0.00287785  1  B1 ->  5  B1
     7   0.00246353  3  A1 ->  5  A1
     8   0.00241441  2  A1 -> 10  A1
     9  -0.00232048  3  A1 ->  9  A1
    10   0.00216006  2  A1 ->  5  A1

  D2(MP1) =   0.10726150

  CPHF: iter =  1 rms(P) = 0.0036963145 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0015329036 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0002178635 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000323429 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000061630 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000006830 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000410 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000030 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000  -0.0000000000   0.0002335756
       2   H   0.0001526899  -0.0000000000  -0.0001167878
       3   H  -0.0001526899   0.0000000000  -0.0001167878

  Max Gradient     :   0.0002335756   0.0001000000  no
  Max Displacement :   0.0002408264   0.0001000000  no
  Gradient*Displace:   0.0000001506   0.0001000000  yes

  taking step of size 0.000580

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000     0.0000000000     0.3975239876]
       2     H [    0.7632501911     0.0000000000    -0.1987619938]
       3     H [   -0.7632501911    -0.0000000000    -0.1987619938]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            10     1     5     3
  Maximum orthogonalization residual = 4.65162
  Minimum orthogonalization residual = 0.0227022

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    9736 Bytes
  Total memory used per node:     159064 Bytes
  Memory required for one pass:   159064 Bytes
  Minimum memory required:        56920 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     19       8        6  
   nocc   nvir   nfzc   nfzv
    5      14     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 236328 bytes
  integral cache = 31760632 bytes
  nuclear repulsion energy =    9.0883376499

  Using symmetric orthogonalization.
  n(SO):            10     1     5     3
  Maximum orthogonalization residual = 4.65162
  Minimum orthogonalization residual = 0.0227022
                 19108 integrals
  iter     1 energy =  -76.0098096348 delta = 2.09995e-01
                 19108 integrals
  iter     2 energy =  -76.0098097259 delta = 4.80995e-05
                 19108 integrals
  iter     3 energy =  -76.0098097324 delta = 1.12204e-05
                 19108 integrals
  iter     4 energy =  -76.0098097341 delta = 4.58431e-06
                 19108 integrals
  iter     5 energy =  -76.0098097342 delta = 1.62539e-06
                 19108 integrals
  iter     6 energy =  -76.0098097343 delta = 8.50801e-07
                 19108 integrals
  iter     7 energy =  -76.0098097343 delta = 7.99899e-08
                 19108 integrals
  iter     8 energy =  -76.0098097343 delta = 1.47516e-08

  HOMO is     1  B2 =  -0.497357
  LUMO is     4  A1 =   0.208210

  total scf energy =  -76.0098097343

  Memory used for integral intermediates: 823288 Bytes
  Memory used for integral storage:       15518560 Bytes
  Size of global distributed array:       72200 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04777045  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     2  -0.03443121  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     3  -0.03152315  3  A1  3  A1 ->  6  A1  6  A1 (+-+-)
     4  -0.02820914  1  B2  3  A1 ->  2  B2  6  A1 (+-+-)
     5   0.02679860  1  B2  1  B1 ->  2  B2  4  B1 (+-+-)
     6  -0.02656754  1  B1  1  B1 ->  4  B1  4  B1 (+-+-)
     7   0.02592927  1  B2  1  B1 ->  2  B2  2  B1 (+-+-)
     8  -0.02530620  1  B2  3  A1 ->  2  B2  6  A1 (++++)
     9  -0.02402419  1  B1  1  B1 ->  3  B1  3  B1 (+-+-)
    10   0.02333789  1  B2  1  B1 ->  2  B2  2  B1 (++++)

  RHF energy [au]:                    -76.009809734271
  MP2 correlation energy [au]:         -0.189434431303
  MP2 energy [au]:                    -76.199244165574

  D1(MP2)                =   0.00762276
  S2 matrix 1-norm       =   0.00786207
  S2 matrix inf-norm     =   0.01405054
  S2 diagnostic          =   0.00409663

  Largest S2 values (unique determinants):
     1  -0.00603932  3  A1 ->  4  A1
     2   0.00572280  1  B2 ->  2  B2
     3   0.00560803  1  B1 ->  4  B1
     4  -0.00398595  1  B1 ->  2  B1
     5   0.00294154  2  A1 ->  6  A1
     6  -0.00287569  1  B1 ->  5  B1
     7   0.00246474  3  A1 ->  5  A1
     8   0.00241412  2  A1 -> 10  A1
     9  -0.00231853  3  A1 ->  9  A1
    10   0.00216821  2  A1 ->  5  A1

  D2(MP1) =   0.10723984

  CPHF: iter =  1 rms(P) = 0.0036968002 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0015329761 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0002176728 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000323176 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000061603 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000006820 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000410 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000030 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000  -0.0000000000  -0.0000160780
       2   H  -0.0000027193  -0.0000000000   0.0000080390
       3   H   0.0000027193   0.0000000000   0.0000080390

  Max Gradient     :   0.0000160780   0.0001000000  yes
  Max Displacement :   0.0000333342   0.0001000000  yes
  Gradient*Displace:   0.0000000007   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -76.1992441656

  MBPT2:
    Function Parameters:
      value_accuracy    = 1.709729e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (2.052487e-07) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [   -0.0000000000     0.0000000000     0.3975239876]
           2     H [    0.7632501911     0.0000000000    -0.1987619938]
           3     H [   -0.7632501911    -0.0000000000    -0.1987619938]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96856    1    2         O-H
        STRE       s2     0.96856    1    3         O-H
      Bends:
        BEND       b1   104.00284    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 19
      nshell = 8
      nprim  = 19
      name = "6-31G*"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 1.709729e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [   -0.0000000000     0.0000000000     0.3975239876]
             2     H [    0.7632501911     0.0000000000    -0.1987619938]
             3     H [   -0.7632501911    -0.0000000000    -0.1987619938]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 19
        nshell = 8
        nprim  = 19
        name = "6-31G*"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "h2omp2_mp200631gsc2vopt.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                        CPU Wall
mpqc:                                  2.67 2.78
  calc:                                2.49 2.59
    mp2-mem:                           2.45 2.54
      Laj:                             0.12 0.14
        make_gmat for Laj:             0.08 0.11
          gmat:                        0.08 0.11
      Pab and Wab:                     0.00 0.00
      Pkj and Wkj:                     0.05 0.05
        make_gmat for Wkj:             0.01 0.04
          gmat:                        0.01 0.04
      cphf:                            0.34 0.33
        gmat:                          0.29 0.28
      hcore contrib.:                  0.05 0.05
      mp2 passes:                      0.57 0.59
        1. q.b.t.:                     0.00 0.01
        2. q.b.t.:                     0.01 0.01
        3. q.t.:                       0.01 0.01
        3.qbt+4.qbt+non-sep contrib.:  0.25 0.28
        4. q.t.:                       0.00 0.01
        Pab and Wab:                   0.03 0.01
        Pkj and Wkj:                   0.00 0.01
        Waj and Laj:                   0.01 0.01
        compute ecorr:                 0.00 0.00
        divide (ia|jb)'s:              0.00 0.00
        erep+1.qt+2.qt:                0.26 0.25
      overlap contrib.:                0.00 0.01
      sep 2PDM contrib.:               0.18 0.22
      vector:                          0.66 0.68
        density:                       0.01 0.02
        evals:                         0.02 0.04
        extrap:                        0.01 0.06
        fock:                          0.50 0.44
          accum:                       0.00 0.00
          ao_gmat:                     0.20 0.15
            start thread:              0.15 0.13
            stop thread:               0.01 0.01
          init pmax:                   0.00 0.00
          local data:                  0.01 0.01
          setup:                       0.09 0.12
          sum:                         0.00 0.00
          symm:                        0.16 0.14
  input:                               0.18 0.19
    vector:                            0.04 0.04
      density:                         0.01 0.00
      evals:                           0.00 0.00
      extrap:                          0.00 0.01
      fock:                            0.02 0.02
        accum:                         0.00 0.00
        ao_gmat:                       0.00 0.01
          start thread:                0.00 0.00
          stop thread:                 0.00 0.00
        init pmax:                     0.00 0.00
        local data:                    0.00 0.00
        setup:                         0.02 0.01
        sum:                           0.00 0.00
        symm:                          0.00 0.01

  End Time: Sat Apr  6 13:35:50 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2omp2_mp200631gsc2vopt.qci0000644001335200001440000000064010250460744023345 0ustar  cljanssuserstest_symmetry:
c2v
test_basis:
6-31G*
method:
mp2
followed:

fzv:
0
fixed:

test_method:
mp2
frequencies:
no
label:
water mp2 test series
test_fzv:
0 1
socc:
auto
state:
1
optimize:
yes
docc:
auto
fzc:
0
molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_fzc:
0 1
test_calc:
energy opt
basis:
6-31G*
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2omp2_mp201631gsc2v.in0000644001335200001440000000317010250460744022456 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water mp2 test series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 0
    nfzv = 1
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2omp2_mp201631gsc2v.out0000644001335200001440000002600210250460744022656 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:35:50 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-31gS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            10     1     5     3
        Maximum orthogonalization residual = 4.65234
        Minimum orthogonalization residual = 0.0224451
        The number of electrons in the projected density = 9.95775

  docc = [ 3 0 1 1 ]
  nbasis = 19

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2omp2_mp201631gsc2v
    restart_file  = h2omp2_mp201631gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    4712 Bytes
  Total memory used per node:     154040 Bytes
  Memory required for one pass:   154040 Bytes
  Minimum memory required:        51896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     19       8        6  
   nocc   nvir   nfzc   nfzv
    5      14     0      1   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 236328 bytes
  integral cache = 31760632 bytes
  nuclear repulsion energy =    9.1571164588

                 19108 integrals
  iter     1 energy =  -75.8312052141 delta = 2.13006e-01
                 19108 integrals
  iter     2 energy =  -75.9878207300 delta = 5.78322e-02
                 19108 integrals
  iter     3 energy =  -76.0050760043 delta = 1.50303e-02
                 19108 integrals
  iter     4 energy =  -76.0095370808 delta = 6.94368e-03
                 19108 integrals
  iter     5 energy =  -76.0098496950 delta = 2.33236e-03
                 19108 integrals
  iter     6 energy =  -76.0098614083 delta = 5.22468e-04
                 19108 integrals
  iter     7 energy =  -76.0098615983 delta = 5.73966e-05
                 19108 integrals
  iter     8 energy =  -76.0098616150 delta = 1.91130e-05
                 19108 integrals
  iter     9 energy =  -76.0098616160 delta = 4.72657e-06
                 19108 integrals
  iter    10 energy =  -76.0098616161 delta = 1.30723e-06
                 19108 integrals
  iter    11 energy =  -76.0098616161 delta = 1.40231e-07
                 19108 integrals
  iter    12 energy =  -76.0098616161 delta = 2.86889e-08

  HOMO is     1  B2 =  -0.495585
  LUMO is     4  A1 =   0.210597

  total scf energy =  -76.0098616161

  Memory used for integral intermediates: 236328 Bytes
  Memory used for integral storage:       15809528 Bytes
  Size of global distributed array:       72200 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.

  Largest first order coefficients (unique):
     1  -0.04780278  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     2  -0.03776445  3  A1  3  A1 ->  6  A1  6  A1 (+-+-)
     3  -0.03250484  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     4  -0.03197563  1  B2  3  A1 ->  2  B2  6  A1 (+-+-)
     5  -0.02778214  1  B2  3  A1 ->  2  B2  6  A1 (++++)
     6  -0.02666217  1  B2  1  B1 ->  2  B2  4  B1 (+-+-)
     7  -0.02637247  1  B1  1  B1 ->  4  B1  4  B1 (+-+-)
     8  -0.02546470  1  B2  1  B1 ->  2  B2  2  B1 (+-+-)
     9  -0.02386922  3  A1  1  B1 ->  6  A1  4  B1 (+-+-)
    10  -0.02362178  1  B1  1  B1 ->  3  B1  3  B1 (+-+-)

  RHF energy [au]:                    -76.009861616070
  MP2 correlation energy [au]:         -0.177865694208
  MP2 energy [au]:                    -76.187727310278

  Value of the MolecularEnergy:  -76.1877273103

  MBPT2:
    Function Parameters:
      value_accuracy    = 3.736686e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 19
      nshell = 8
      nprim  = 19
      name = "6-31G*"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 3.736686e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3693729440]
             2     H [    0.7839758990     0.0000000000    -0.1846864720]
             3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 19
        nshell = 8
        nprim  = 19
        name = "6-31G*"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "h2omp2_mp201631gsc2v.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                            CPU Wall
mpqc:                      0.41 0.41
  calc:                    0.22 0.22
    mp2-mem:               0.22 0.22
      mp2 passes:          0.06 0.05
        3. q.t.:           0.00 0.00
        4. q.t.:           0.01 0.00
        compute ecorr:     0.00 0.00
        divide (ia|jb)'s:  0.00 0.00
        erep+1.qt+2.qt:    0.05 0.05
      vector:              0.15 0.15
        density:           0.00 0.00
        evals:             0.00 0.01
        extrap:            0.12 0.01
        fock:              0.02 0.10
          accum:           0.00 0.00
          ao_gmat:         0.01 0.03
            start thread:  0.01 0.03
            stop thread:   0.00 0.00
          init pmax:       0.00 0.00
          local data:      0.00 0.00
          setup:           0.01 0.03
          sum:             0.00 0.00
          symm:            0.00 0.04
  input:                   0.19 0.19
    vector:                0.04 0.04
      density:             0.00 0.00
      evals:               0.00 0.00
      extrap:              0.00 0.01
      fock:                0.03 0.02
        accum:             0.00 0.00
        ao_gmat:           0.01 0.01
          start thread:    0.00 0.00
          stop thread:     0.00 0.00
        init pmax:         0.00 0.00
        local data:        0.00 0.00
        setup:             0.00 0.01
        sum:               0.00 0.00
        symm:              0.02 0.01

  End Time: Sat Apr  6 13:35:50 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2omp2_mp201631gsc2v.qci0000644001335200001440000000063710250460744022631 0ustar  cljanssuserstest_symmetry:
c2v
test_basis:
6-31G*
method:
mp2
followed:

fzv:
1
fixed:

test_method:
mp2
frequencies:
no
label:
water mp2 test series
test_fzv:
0 1
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:
0
molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_fzc:
0 1
test_calc:
energy opt
basis:
6-31G*
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2omp2_mp201631gsc2vopt.in0000644001335200001440000000317110250460744023202 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water mp2 test series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 0
    nfzv = 1
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = yes
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2omp2_mp201631gsc2vopt.out0000644001335200001440000012377510250460744023420 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:35:50 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-31gS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            10     1     5     3
        Maximum orthogonalization residual = 4.65234
        Minimum orthogonalization residual = 0.0224451
        The number of electrons in the projected density = 9.95775

  docc = [ 3 0 1 1 ]
  nbasis = 19

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2omp2_mp201631gsc2vopt
    restart_file  = h2omp2_mp201631gsc2vopt.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    9624 Bytes
  Total memory used per node:     158952 Bytes
  Memory required for one pass:   158952 Bytes
  Minimum memory required:        56808 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     19       8        6  
   nocc   nvir   nfzc   nfzv
    5      14     0      1   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 236328 bytes
  integral cache = 31760632 bytes
  nuclear repulsion energy =    9.1571164588

                 19108 integrals
  iter     1 energy =  -75.8312052141 delta = 2.13006e-01
                 19108 integrals
  iter     2 energy =  -75.9878207300 delta = 5.78322e-02
                 19108 integrals
  iter     3 energy =  -76.0050760043 delta = 1.50303e-02
                 19108 integrals
  iter     4 energy =  -76.0095370808 delta = 6.94368e-03
                 19108 integrals
  iter     5 energy =  -76.0098496950 delta = 2.33236e-03
                 19108 integrals
  iter     6 energy =  -76.0098614083 delta = 5.22468e-04
                 19108 integrals
  iter     7 energy =  -76.0098615983 delta = 5.73966e-05
                 19108 integrals
  iter     8 energy =  -76.0098616150 delta = 1.91130e-05
                 19108 integrals
  iter     9 energy =  -76.0098616160 delta = 4.72657e-06
                 19108 integrals
  iter    10 energy =  -76.0098616161 delta = 1.30723e-06
                 19108 integrals
  iter    11 energy =  -76.0098616161 delta = 1.40231e-07
                 19108 integrals
  iter    12 energy =  -76.0098616161 delta = 2.86889e-08

  HOMO is     1  B2 =  -0.495585
  LUMO is     4  A1 =   0.210597

  total scf energy =  -76.0098616161

  Memory used for integral intermediates: 823288 Bytes
  Memory used for integral storage:       15518504 Bytes
  Size of global distributed array:       72200 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04780278  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     2  -0.03776445  3  A1  3  A1 ->  6  A1  6  A1 (+-+-)
     3  -0.03250484  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     4  -0.03197563  1  B2  3  A1 ->  2  B2  6  A1 (+-+-)
     5  -0.02778214  1  B2  3  A1 ->  2  B2  6  A1 (++++)
     6  -0.02666217  1  B2  1  B1 ->  2  B2  4  B1 (+-+-)
     7  -0.02637247  1  B1  1  B1 ->  4  B1  4  B1 (+-+-)
     8  -0.02546470  1  B2  1  B1 ->  2  B2  2  B1 (+-+-)
     9  -0.02386922  3  A1  1  B1 ->  6  A1  4  B1 (+-+-)
    10  -0.02362178  1  B1  1  B1 ->  3  B1  3  B1 (+-+-)

  RHF energy [au]:                    -76.009861616070
  MP2 correlation energy [au]:         -0.177865694208
  MP2 energy [au]:                    -76.187727310278

  D1(MP2)                =   0.00732951
  S2 matrix 1-norm       =   0.00821116
  S2 matrix inf-norm     =   0.01478163
  S2 diagnostic          =   0.00403111

  Largest S2 values (unique determinants):
     1   0.00563216  1  B2 ->  2  B2
     2  -0.00497285  1  B1 ->  4  B1
     3   0.00490779  3  A1 ->  4  A1
     4   0.00441182  1  B1 ->  2  B1
     5   0.00370659  2  A1 ->  6  A1
     6  -0.00320696  2  A1 ->  4  A1
     7   0.00311233  3  A1 ->  5  A1
     8  -0.00273241  1  B1 ->  5  B1
     9   0.00238128  3  A1 ->  7  A1
    10   0.00234405  2  A1 ->  5  A1

  D2(MP1) =   0.10514472

  CPHF: iter =  1 rms(P) = 0.0058206267 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0017504013 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0001805395 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000212517 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000047833 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000004893 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000287 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000020 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000  -0.0000000000  -0.0188899486
       2   H   0.0006325368  -0.0000000000   0.0094449743
       3   H  -0.0006325368   0.0000000000   0.0094449743

  Max Gradient     :   0.0188899486   0.0001000000  no
  Max Displacement :   0.0319761614   0.0001000000  no
  Gradient*Displace:   0.0009287367   0.0001000000  no

  taking step of size 0.057555

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000    -0.0000000000     0.3862940011]
       2     H [    0.7744828018     0.0000000000    -0.1931470006]
       3     H [   -0.7744828018    -0.0000000000    -0.1931470006]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            10     1     5     3
  Maximum orthogonalization residual = 4.64613
  Minimum orthogonalization residual = 0.0226745

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    9624 Bytes
  Total memory used per node:     158952 Bytes
  Memory required for one pass:   158952 Bytes
  Minimum memory required:        56808 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     19       8        6  
   nocc   nvir   nfzc   nfzv
    5      14     0      1   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 236328 bytes
  integral cache = 31760632 bytes
  nuclear repulsion energy =    9.0951325487

  Using symmetric orthogonalization.
  n(SO):            10     1     5     3
  Maximum orthogonalization residual = 4.64613
  Minimum orthogonalization residual = 0.0226745
                 19108 integrals
  iter     1 energy =  -76.0092872862 delta = 2.09318e-01
                 19108 integrals
  iter     2 energy =  -76.0098229203 delta = 3.70857e-03
                 19108 integrals
  iter     3 energy =  -76.0098603491 delta = 8.98042e-04
                 19108 integrals
  iter     4 energy =  -76.0098674138 delta = 3.05288e-04
                 19108 integrals
  iter     5 energy =  -76.0098688707 delta = 1.58386e-04
                 19108 integrals
  iter     6 energy =  -76.0098690440 delta = 7.42451e-05
                 19108 integrals
  iter     7 energy =  -76.0098690451 delta = 5.42513e-06
                 19108 integrals
  iter     8 energy =  -76.0098690451 delta = 9.42075e-07
                 19108 integrals
  iter     9 energy =  -76.0098690451 delta = 1.28534e-07
                 19108 integrals
  iter    10 energy =  -76.0098690451 delta = 4.48113e-08
                 19108 integrals
  iter    11 energy =  -76.0098690451 delta = 1.00939e-08

  HOMO is     1  B2 =  -0.496427
  LUMO is     4  A1 =   0.208766

  total scf energy =  -76.0098690451

  Memory used for integral intermediates: 823288 Bytes
  Memory used for integral storage:       15518504 Bytes
  Size of global distributed array:       72200 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04778766  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     2  -0.03560767  3  A1  3  A1 ->  6  A1  6  A1 (+-+-)
     3  -0.03380249  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     4  -0.03071157  1  B2  3  A1 ->  2  B2  6  A1 (+-+-)
     5  -0.02701010  1  B2  3  A1 ->  2  B2  6  A1 (++++)
     6  -0.02672424  1  B2  1  B1 ->  2  B2  4  B1 (+-+-)
     7  -0.02642902  1  B1  1  B1 ->  4  B1  4  B1 (+-+-)
     8  -0.02579317  1  B2  1  B1 ->  2  B2  2  B1 (+-+-)
     9  -0.02390098  1  B1  1  B1 ->  3  B1  3  B1 (+-+-)
    10  -0.02339936  3  A1  1  B1 ->  6  A1  4  B1 (+-+-)

  RHF energy [au]:                    -76.009869045141
  MP2 correlation energy [au]:         -0.178484001108
  MP2 energy [au]:                    -76.188353046249

  D1(MP2)                =   0.00749363
  S2 matrix 1-norm       =   0.00817411
  S2 matrix inf-norm     =   0.01483856
  S2 diagnostic          =   0.00410110

  Largest S2 values (unique determinants):
     1   0.00570061  1  B2 ->  2  B2
     2  -0.00517758  1  B1 ->  4  B1
     3   0.00514660  3  A1 ->  4  A1
     4   0.00440083  1  B1 ->  2  B1
     5  -0.00353593  2  A1 ->  6  A1
     6   0.00328545  3  A1 ->  5  A1
     7   0.00293317  2  A1 ->  4  A1
     8  -0.00282363  1  B1 ->  5  B1
     9  -0.00278576  2  A1 ->  5  A1
    10   0.00247779  3  A1 ->  7  A1

  D2(MP1) =   0.10618567

  CPHF: iter =  1 rms(P) = 0.0057974390 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0018162733 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0001910994 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000237071 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000051504 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000005397 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000322 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000023 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000  -0.0000000000  -0.0045806513
       2   H   0.0026762715  -0.0000000000   0.0022903257
       3   H  -0.0026762715   0.0000000000   0.0022903257

  Max Gradient     :   0.0045806513   0.0001000000  no
  Max Displacement :   0.0241133934   0.0001000000  no
  Gradient*Displace:   0.0002592132   0.0001000000  no

  taking step of size 0.040833

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000    -0.0000000000     0.3963173061]
       2     H [    0.7617225426     0.0000000000    -0.1981586531]
       3     H [   -0.7617225426    -0.0000000000    -0.1981586531]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            10     1     5     3
  Maximum orthogonalization residual = 4.65676
  Minimum orthogonalization residual = 0.0226163

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    9624 Bytes
  Total memory used per node:     158952 Bytes
  Memory required for one pass:   158952 Bytes
  Minimum memory required:        56808 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     19       8        6  
   nocc   nvir   nfzc   nfzv
    5      14     0      1   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 236328 bytes
  integral cache = 31760632 bytes
  nuclear repulsion energy =    9.1100043170

  Using symmetric orthogonalization.
  n(SO):            10     1     5     3
  Maximum orthogonalization residual = 4.65676
  Minimum orthogonalization residual = 0.0226163
                 19108 integrals
  iter     1 energy =  -76.0097469860 delta = 2.09666e-01
                 19108 integrals
  iter     2 energy =  -76.0099814554 delta = 2.04085e-03
                 19108 integrals
  iter     3 energy =  -76.0099930552 delta = 4.85014e-04
                 19108 integrals
  iter     4 energy =  -76.0099940701 delta = 1.24429e-04
                 19108 integrals
  iter     5 energy =  -76.0099943130 delta = 5.28995e-05
                 19108 integrals
  iter     6 energy =  -76.0099943782 delta = 4.62797e-05
                 19108 integrals
  iter     7 energy =  -76.0099943784 delta = 2.33004e-06
                 19108 integrals
  iter     8 energy =  -76.0099943784 delta = 2.67949e-07
                 19108 integrals
  iter     9 energy =  -76.0099943784 delta = 2.64948e-08

  HOMO is     1  B2 =  -0.497484
  LUMO is     4  A1 =   0.208726

  total scf energy =  -76.0099943784

  Memory used for integral intermediates: 823288 Bytes
  Memory used for integral storage:       15518504 Bytes
  Size of global distributed array:       72200 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04776784  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     2  -0.03419995  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     3  -0.03050373  3  A1  3  A1 ->  6  A1  6  A1 (+-+-)
     4  -0.02759206  1  B2  3  A1 ->  2  B2  6  A1 (+-+-)
     5   0.02680756  1  B2  1  B1 ->  2  B2  4  B1 (+-+-)
     6  -0.02661026  1  B1  1  B1 ->  4  B1  4  B1 (+-+-)
     7   0.02586442  1  B2  1  B1 ->  2  B2  2  B1 (+-+-)
     8  -0.02485546  1  B2  3  A1 ->  2  B2  6  A1 (++++)
     9  -0.02398425  1  B1  1  B1 ->  3  B1  3  B1 (+-+-)
    10   0.02327448  1  B2  1  B1 ->  2  B2  2  B1 (++++)

  RHF energy [au]:                    -76.009994378418
  MP2 correlation energy [au]:         -0.178463451704
  MP2 energy [au]:                    -76.188457830123

  D1(MP2)                =   0.00754606
  S2 matrix 1-norm       =   0.00807732
  S2 matrix inf-norm     =   0.01421617
  S2 diagnostic          =   0.00411680

  Largest S2 values (unique determinants):
     1   0.00572609  1  B2 ->  2  B2
     2   0.00520993  1  B1 ->  4  B1
     3  -0.00519615  3  A1 ->  4  A1
     4  -0.00445566  1  B1 ->  2  B1
     5   0.00347100  2  A1 ->  5  A1
     6   0.00345042  3  A1 ->  5  A1
     7   0.00292084  2  A1 ->  6  A1
     8  -0.00283135  1  B1 ->  5  B1
     9   0.00278805  2  A1 ->  4  A1
    10   0.00245564  3  A1 ->  7  A1

  D2(MP1) =   0.10635579

  CPHF: iter =  1 rms(P) = 0.0057803493 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0018200969 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0001944046 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000245171 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000053018 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000005563 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000330 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000023 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000  -0.0000000000  -0.0009194367
       2   H  -0.0015871968  -0.0000000000   0.0004597183
       3   H   0.0015871968   0.0000000000   0.0004597183

  Max Gradient     :   0.0015871968   0.0001000000  no
  Max Displacement :   0.0052466870   0.0001000000  no
  Gradient*Displace:   0.0000150183   0.0001000000  yes

  taking step of size 0.006649

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000     0.0000000000     0.3956892875]
       2     H [    0.7644989700     0.0000000000    -0.1978446437]
       3     H [   -0.7644989700    -0.0000000000    -0.1978446437]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            10     1     5     3
  Maximum orthogonalization residual = 4.65199
  Minimum orthogonalization residual = 0.0226784

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    9624 Bytes
  Total memory used per node:     158952 Bytes
  Memory required for one pass:   158952 Bytes
  Minimum memory required:        56808 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     19       8        6  
   nocc   nvir   nfzc   nfzv
    5      14     0      1   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 236328 bytes
  integral cache = 31760632 bytes
  nuclear repulsion energy =    9.0941457400

  Using symmetric orthogonalization.
  n(SO):            10     1     5     3
  Maximum orthogonalization residual = 4.65199
  Minimum orthogonalization residual = 0.0226784
                 19108 integrals
  iter     1 energy =  -76.0098718101 delta = 2.09978e-01
                 19108 integrals
  iter     2 energy =  -76.0098804677 delta = 3.29421e-04
                 19108 integrals
  iter     3 energy =  -76.0098807894 delta = 7.55418e-05
                 19108 integrals
  iter     4 energy =  -76.0098808468 delta = 2.49908e-05
                 19108 integrals
  iter     5 energy =  -76.0098808524 delta = 8.01737e-06
                 19108 integrals
  iter     6 energy =  -76.0098808529 delta = 3.29541e-06
                 19108 integrals
  iter     7 energy =  -76.0098808529 delta = 5.72746e-07
                 19108 integrals
  iter     8 energy =  -76.0098808529 delta = 1.23950e-07
                 19108 integrals
  iter     9 energy =  -76.0098808529 delta = 4.05213e-08

  HOMO is     1  B2 =  -0.497257
  LUMO is     4  A1 =   0.208412

  total scf energy =  -76.0098808529

  Memory used for integral intermediates: 823288 Bytes
  Memory used for integral storage:       15518504 Bytes
  Size of global distributed array:       72200 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04777225  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     2  -0.03429024  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     3  -0.03191366  3  A1  3  A1 ->  6  A1  6  A1 (+-+-)
     4  -0.02846950  1  B2  3  A1 ->  2  B2  6  A1 (+-+-)
     5   0.02679029  1  B2  1  B1 ->  2  B2  4  B1 (+-+-)
     6  -0.02655805  1  B1  1  B1 ->  4  B1  4  B1 (+-+-)
     7   0.02589565  1  B2  1  B1 ->  2  B2  2  B1 (+-+-)
     8  -0.02548723  1  B2  3  A1 ->  2  B2  6  A1 (++++)
     9  -0.02399789  1  B1  1  B1 ->  3  B1  3  B1 (+-+-)
    10   0.02330569  1  B2  1  B1 ->  2  B2  2  B1 (++++)

  RHF energy [au]:                    -76.009880852949
  MP2 correlation energy [au]:         -0.178583769262
  MP2 energy [au]:                    -76.188464622211

  D1(MP2)                =   0.00755759
  S2 matrix 1-norm       =   0.00810254
  S2 matrix inf-norm     =   0.01443396
  S2 diagnostic          =   0.00412413

  Largest S2 values (unique determinants):
     1   0.00572896  1  B2 ->  2  B2
     2   0.00523356  1  B1 ->  4  B1
     3  -0.00521832  3  A1 ->  4  A1
     4  -0.00443785  1  B1 ->  2  B1
     5   0.00342213  3  A1 ->  5  A1
     6   0.00332100  2  A1 ->  5  A1
     7   0.00310137  2  A1 ->  6  A1
     8  -0.00284474  1  B1 ->  5  B1
     9   0.00279104  2  A1 ->  4  A1
    10   0.00248141  3  A1 ->  7  A1

  D2(MP1) =   0.10648048

  CPHF: iter =  1 rms(P) = 0.0057828326 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0018294660 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0001950838 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000246261 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000053066 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000005601 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000333 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000023 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000  -0.0000000000   0.0002889084
       2   H   0.0001842089  -0.0000000000  -0.0001444542
       3   H  -0.0001842089   0.0000000000  -0.0001444542

  Max Gradient     :   0.0002889084   0.0001000000  no
  Max Displacement :   0.0003134862   0.0001000000  no
  Gradient*Displace:   0.0000002243   0.0001000000  yes

  taking step of size 0.000719

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000     0.0000000000     0.3955233977]
       2     H [    0.7643719197     0.0000000000    -0.1977616988]
       3     H [   -0.7643719197    -0.0000000000    -0.1977616988]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            10     1     5     3
  Maximum orthogonalization residual = 4.65252
  Minimum orthogonalization residual = 0.0226691

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    9624 Bytes
  Total memory used per node:     158952 Bytes
  Memory required for one pass:   158952 Bytes
  Minimum memory required:        56808 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     19       8        6  
   nocc   nvir   nfzc   nfzv
    5      14     0      1   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 236328 bytes
  integral cache = 31760632 bytes
  nuclear repulsion energy =    9.0964901417

  Using symmetric orthogonalization.
  n(SO):            10     1     5     3
  Maximum orthogonalization residual = 4.65252
  Minimum orthogonalization residual = 0.0226691
                 19108 integrals
  iter     1 energy =  -76.0099014155 delta = 2.09985e-01
                 19108 integrals
  iter     2 energy =  -76.0099015536 delta = 5.98465e-05
                 19108 integrals
  iter     3 energy =  -76.0099015636 delta = 1.39676e-05
                 19108 integrals
  iter     4 energy =  -76.0099015661 delta = 5.69429e-06
                 19108 integrals
  iter     5 energy =  -76.0099015664 delta = 2.06888e-06
                 19108 integrals
  iter     6 energy =  -76.0099015665 delta = 1.08140e-06
                 19108 integrals
  iter     7 energy =  -76.0099015665 delta = 9.76178e-08
                 19108 integrals
  iter     8 energy =  -76.0099015665 delta = 1.72352e-08

  HOMO is     1  B2 =  -0.497267
  LUMO is     4  A1 =   0.208469

  total scf energy =  -76.0099015665

  Memory used for integral intermediates: 823288 Bytes
  Memory used for integral storage:       15518504 Bytes
  Size of global distributed array:       72200 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04777202  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     2  -0.03426338  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     3  -0.03182062  3  A1  3  A1 ->  6  A1  6  A1 (+-+-)
     4  -0.02841480  1  B2  3  A1 ->  2  B2  6  A1 (+-+-)
     5   0.02679104  1  B2  1  B1 ->  2  B2  4  B1 (+-+-)
     6  -0.02656222  1  B1  1  B1 ->  4  B1  4  B1 (+-+-)
     7   0.02588825  1  B2  1  B1 ->  2  B2  2  B1 (+-+-)
     8  -0.02544759  1  B2  3  A1 ->  2  B2  6  A1 (++++)
     9  -0.02399315  1  B1  1  B1 ->  3  B1  3  B1 (+-+-)
    10   0.02329847  1  B2  1  B1 ->  2  B2  2  B1 (++++)

  RHF energy [au]:                    -76.009901566471
  MP2 correlation energy [au]:         -0.178563162668
  MP2 energy [au]:                    -76.188464729139

  D1(MP2)                =   0.00755406
  S2 matrix 1-norm       =   0.00810079
  S2 matrix inf-norm     =   0.01441571
  S2 diagnostic          =   0.00412239

  Largest S2 values (unique determinants):
     1   0.00572776  1  B2 ->  2  B2
     2   0.00522860  1  B1 ->  4  B1
     3  -0.00521308  3  A1 ->  4  A1
     4  -0.00443928  1  B1 ->  2  B1
     5   0.00342493  3  A1 ->  5  A1
     6   0.00333031  2  A1 ->  5  A1
     7   0.00308803  2  A1 ->  6  A1
     8  -0.00284216  1  B1 ->  5  B1
     9   0.00279450  2  A1 ->  4  A1
    10   0.00247757  3  A1 ->  7  A1

  D2(MP1) =   0.10645384

  CPHF: iter =  1 rms(P) = 0.0057828373 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0018277485 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0001948726 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000245848 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000053018 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000005589 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000332 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000023 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000  -0.0000000000  -0.0000202364
       2   H  -0.0000027594  -0.0000000000   0.0000101182
       3   H   0.0000027594   0.0000000000   0.0000101182

  Max Gradient     :   0.0000202364   0.0001000000  yes
  Max Displacement :   0.0000439956   0.0001000000  yes
  Gradient*Displace:   0.0000000012   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -76.1884647291

  MBPT2:
    Function Parameters:
      value_accuracy    = 2.106611e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (2.541562e-07) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [   -0.0000000000     0.0000000000     0.3955233977]
           2     H [    0.7643719197     0.0000000000    -0.1977616988]
           3     H [   -0.7643719197    -0.0000000000    -0.1977616988]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96760    1    2         O-H
        STRE       s2     0.96760    1    3         O-H
      Bends:
        BEND       b1   104.36468    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 19
      nshell = 8
      nprim  = 19
      name = "6-31G*"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 2.106611e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [   -0.0000000000     0.0000000000     0.3955233977]
             2     H [    0.7643719197     0.0000000000    -0.1977616988]
             3     H [   -0.7643719197    -0.0000000000    -0.1977616988]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 19
        nshell = 8
        nprim  = 19
        name = "6-31G*"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "h2omp2_mp201631gsc2vopt.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                        CPU Wall
mpqc:                                  2.67 2.75
  calc:                                2.47 2.56
    mp2-mem:                           2.42 2.51
      Laj:                             0.13 0.14
        make_gmat for Laj:             0.10 0.11
          gmat:                        0.10 0.11
      Pab and Wab:                     0.00 0.00
      Pkj and Wkj:                     0.04 0.05
        make_gmat for Wkj:             0.02 0.04
          gmat:                        0.02 0.04
      cphf:                            0.34 0.33
        gmat:                          0.29 0.28
      hcore contrib.:                  0.05 0.05
      mp2 passes:                      0.53 0.58
        1. q.b.t.:                     0.00 0.01
        2. q.b.t.:                     0.01 0.01
        3. q.t.:                       0.01 0.01
        3.qbt+4.qbt+non-sep contrib.:  0.23 0.28
        4. q.t.:                       0.00 0.01
        Pab and Wab:                   0.02 0.01
        Pkj and Wkj:                   0.01 0.01
        Waj and Laj:                   0.00 0.00
        compute ecorr:                 0.00 0.00
        divide (ia|jb)'s:              0.00 0.00
        erep+1.qt+2.qt:                0.25 0.25
      overlap contrib.:                0.01 0.01
      sep 2PDM contrib.:               0.18 0.22
      vector:                          0.69 0.68
        density:                       0.00 0.02
        evals:                         0.03 0.04
        extrap:                        0.05 0.06
        fock:                          0.49 0.44
          accum:                       0.00 0.00
          ao_gmat:                     0.16 0.15
            start thread:              0.15 0.13
            stop thread:               0.01 0.01
          init pmax:                   0.00 0.00
          local data:                  0.00 0.01
          setup:                       0.20 0.12
          sum:                         0.00 0.00
          symm:                        0.11 0.14
  input:                               0.20 0.19
    vector:                            0.05 0.04
      density:                         0.01 0.00
      evals:                           0.00 0.00
      extrap:                          0.01 0.01
      fock:                            0.02 0.02
        accum:                         0.00 0.00
        ao_gmat:                       0.00 0.01
          start thread:                0.00 0.00
          stop thread:                 0.00 0.00
        init pmax:                     0.00 0.00
        local data:                    0.00 0.00
        setup:                         0.02 0.01
        sum:                           0.00 0.00
        symm:                          0.00 0.01

  End Time: Sat Apr  6 13:35:53 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2omp2_mp201631gsc2vopt.qci0000644001335200001440000000064010250460744023346 0ustar  cljanssuserstest_symmetry:
c2v
test_basis:
6-31G*
method:
mp2
followed:

fzv:
1
fixed:

test_method:
mp2
frequencies:
no
label:
water mp2 test series
test_fzv:
0 1
socc:
auto
state:
1
optimize:
yes
docc:
auto
fzc:
0
molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_fzc:
0 1
test_calc:
energy opt
basis:
6-31G*
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2omp2_mp210631gsc2v.in0000644001335200001440000000317010250460744022456 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water mp2 test series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 1
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2omp2_mp210631gsc2v.out0000644001335200001440000002600210250460744022656 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:35:53 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-31gS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            10     1     5     3
        Maximum orthogonalization residual = 4.65234
        Minimum orthogonalization residual = 0.0224451
        The number of electrons in the projected density = 9.95775

  docc = [ 3 0 1 1 ]
  nbasis = 19

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2omp2_mp210631gsc2v
    restart_file  = h2omp2_mp210631gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    4712 Bytes
  Total memory used per node:     128504 Bytes
  Memory required for one pass:   128504 Bytes
  Minimum memory required:        51896 Bytes
  Batch size:                     4
   npass  rest  nbasis  nshell  nfuncmax
    1      0     19       8        6  
   nocc   nvir   nfzc   nfzv
    5      14     1      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 236328 bytes
  integral cache = 31760632 bytes
  nuclear repulsion energy =    9.1571164588

                 19108 integrals
  iter     1 energy =  -75.8312052141 delta = 2.13006e-01
                 19108 integrals
  iter     2 energy =  -75.9878207300 delta = 5.78322e-02
                 19108 integrals
  iter     3 energy =  -76.0050760043 delta = 1.50303e-02
                 19108 integrals
  iter     4 energy =  -76.0095370808 delta = 6.94368e-03
                 19108 integrals
  iter     5 energy =  -76.0098496950 delta = 2.33236e-03
                 19108 integrals
  iter     6 energy =  -76.0098614083 delta = 5.22468e-04
                 19108 integrals
  iter     7 energy =  -76.0098615983 delta = 5.73966e-05
                 19108 integrals
  iter     8 energy =  -76.0098616150 delta = 1.91130e-05
                 19108 integrals
  iter     9 energy =  -76.0098616160 delta = 4.72657e-06
                 19108 integrals
  iter    10 energy =  -76.0098616161 delta = 1.30723e-06
                 19108 integrals
  iter    11 energy =  -76.0098616161 delta = 1.40231e-07
                 19108 integrals
  iter    12 energy =  -76.0098616161 delta = 2.86889e-08

  HOMO is     1  B2 =  -0.495585
  LUMO is     4  A1 =   0.210597

  total scf energy =  -76.0098616161

  Memory used for integral intermediates: 236328 Bytes
  Memory used for integral storage:       15822296 Bytes
  Size of global distributed array:       57760 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.

  Largest first order coefficients (unique):
     1  -0.04780278  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     2  -0.03776445  3  A1  3  A1 ->  6  A1  6  A1 (+-+-)
     3  -0.03250484  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     4  -0.03197563  1  B2  3  A1 ->  2  B2  6  A1 (+-+-)
     5  -0.02778214  1  B2  3  A1 ->  2  B2  6  A1 (++++)
     6  -0.02666217  1  B2  1  B1 ->  2  B2  4  B1 (+-+-)
     7  -0.02637247  1  B1  1  B1 ->  4  B1  4  B1 (+-+-)
     8  -0.02546470  1  B2  1  B1 ->  2  B2  2  B1 (+-+-)
     9  -0.02386922  3  A1  1  B1 ->  6  A1  4  B1 (+-+-)
    10  -0.02362178  1  B1  1  B1 ->  3  B1  3  B1 (+-+-)

  RHF energy [au]:                    -76.009861616070
  MP2 correlation energy [au]:         -0.186118426097
  MP2 energy [au]:                    -76.195980042167

  Value of the MolecularEnergy:  -76.1959800422

  MBPT2:
    Function Parameters:
      value_accuracy    = 3.736686e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 19
      nshell = 8
      nprim  = 19
      name = "6-31G*"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 3.736686e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3693729440]
             2     H [    0.7839758990     0.0000000000    -0.1846864720]
             3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 19
        nshell = 8
        nprim  = 19
        name = "6-31G*"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "h2omp2_mp210631gsc2v.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                            CPU Wall
mpqc:                      0.41 0.41
  calc:                    0.22 0.22
    mp2-mem:               0.21 0.22
      mp2 passes:          0.05 0.05
        3. q.t.:           0.00 0.00
        4. q.t.:           0.00 0.00
        compute ecorr:     0.00 0.00
        divide (ia|jb)'s:  0.00 0.00
        erep+1.qt+2.qt:    0.05 0.05
      vector:              0.15 0.15
        density:           0.00 0.00
        evals:             0.00 0.01
        extrap:            0.00 0.02
        fock:              0.13 0.10
          accum:           0.00 0.00
          ao_gmat:         0.02 0.03
            start thread:  0.02 0.03
            stop thread:   0.00 0.00
          init pmax:       0.00 0.00
          local data:      0.00 0.00
          setup:           0.06 0.03
          sum:             0.00 0.00
          symm:            0.00 0.03
  input:                   0.19 0.19
    vector:                0.04 0.04
      density:             0.01 0.00
      evals:               0.01 0.00
      extrap:              0.02 0.01
      fock:                0.00 0.02
        accum:             0.00 0.00
        ao_gmat:           0.00 0.01
          start thread:    0.00 0.00
          stop thread:     0.00 0.00
        init pmax:         0.00 0.00
        local data:        0.00 0.00
        setup:             0.00 0.01
        sum:               0.00 0.00
        symm:              0.00 0.01

  End Time: Sat Apr  6 13:35:54 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2omp2_mp210631gsc2v.qci0000644001335200001440000000063710250460744022631 0ustar  cljanssuserstest_symmetry:
c2v
test_basis:
6-31G*
method:
mp2
followed:

fzv:
0
fixed:

test_method:
mp2
frequencies:
no
label:
water mp2 test series
test_fzv:
0 1
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:
1
molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_fzc:
0 1
test_calc:
energy opt
basis:
6-31G*
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2omp2_mp210631gsc2vopt.in0000644001335200001440000000317110250460744023202 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water mp2 test series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 1
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = yes
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2omp2_mp210631gsc2vopt.out0000644001335200001440000012376710250460744023421 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:35:54 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-31gS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            10     1     5     3
        Maximum orthogonalization residual = 4.65234
        Minimum orthogonalization residual = 0.0224451
        The number of electrons in the projected density = 9.95775

  docc = [ 3 0 1 1 ]
  nbasis = 19

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2omp2_mp210631gsc2vopt
    restart_file  = h2omp2_mp210631gsc2vopt.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    9696 Bytes
  Total memory used per node:     133488 Bytes
  Memory required for one pass:   133488 Bytes
  Minimum memory required:        56880 Bytes
  Batch size:                     4
   npass  rest  nbasis  nshell  nfuncmax
    1      0     19       8        6  
   nocc   nvir   nfzc   nfzv
    5      14     1      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 236328 bytes
  integral cache = 31760632 bytes
  nuclear repulsion energy =    9.1571164588

                 19108 integrals
  iter     1 energy =  -75.8312052141 delta = 2.13006e-01
                 19108 integrals
  iter     2 energy =  -75.9878207300 delta = 5.78322e-02
                 19108 integrals
  iter     3 energy =  -76.0050760043 delta = 1.50303e-02
                 19108 integrals
  iter     4 energy =  -76.0095370808 delta = 6.94368e-03
                 19108 integrals
  iter     5 energy =  -76.0098496950 delta = 2.33236e-03
                 19108 integrals
  iter     6 energy =  -76.0098614083 delta = 5.22468e-04
                 19108 integrals
  iter     7 energy =  -76.0098615983 delta = 5.73966e-05
                 19108 integrals
  iter     8 energy =  -76.0098616150 delta = 1.91130e-05
                 19108 integrals
  iter     9 energy =  -76.0098616160 delta = 4.72657e-06
                 19108 integrals
  iter    10 energy =  -76.0098616161 delta = 1.30723e-06
                 19108 integrals
  iter    11 energy =  -76.0098616161 delta = 1.40231e-07
                 19108 integrals
  iter    12 energy =  -76.0098616161 delta = 2.86889e-08

  HOMO is     1  B2 =  -0.495585
  LUMO is     4  A1 =   0.210597

  total scf energy =  -76.0098616161

  Memory used for integral intermediates: 823288 Bytes
  Memory used for integral storage:       15531308 Bytes
  Size of global distributed array:       57760 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04780278  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     2  -0.03776445  3  A1  3  A1 ->  6  A1  6  A1 (+-+-)
     3  -0.03250484  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     4  -0.03197563  1  B2  3  A1 ->  2  B2  6  A1 (+-+-)
     5  -0.02778214  1  B2  3  A1 ->  2  B2  6  A1 (++++)
     6  -0.02666217  1  B2  1  B1 ->  2  B2  4  B1 (+-+-)
     7  -0.02637247  1  B1  1  B1 ->  4  B1  4  B1 (+-+-)
     8  -0.02546470  1  B2  1  B1 ->  2  B2  2  B1 (+-+-)
     9  -0.02386922  3  A1  1  B1 ->  6  A1  4  B1 (+-+-)
    10  -0.02362178  1  B1  1  B1 ->  3  B1  3  B1 (+-+-)

  RHF energy [au]:                    -76.009861616070
  MP2 correlation energy [au]:         -0.186118426097
  MP2 energy [au]:                    -76.195980042167

  D1(MP2)                =   0.00737642
  S2 matrix 1-norm       =   0.00779612
  S2 matrix inf-norm     =   0.01368050
  S2 diagnostic          =   0.00444705

  Largest S2 values (unique determinants):
     1   0.00578560  3  A1 ->  4  A1
     2   0.00556572  1  B2 ->  2  B2
     3  -0.00533029  1  B1 ->  4  B1
     4   0.00397431  1  B1 ->  2  B1
     5   0.00320049  2  A1 ->  6  A1
     6  -0.00274926  1  B1 ->  5  B1
     7   0.00251958  2  A1 -> 10  A1
     8   0.00235177  3  A1 ->  5  A1
     9   0.00220654  3  A1 ->  9  A1
    10  -0.00201052  2  A1 ->  4  A1

  D2(MP1) =   0.10577167

  CPHF: iter =  1 rms(P) = 0.0036356530 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0014999351 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0002052765 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000298928 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000057612 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000006171 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000372 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000027 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000  -0.0000000000  -0.0209361942
       2   H   0.0002515184  -0.0000000000   0.0104680971
       3   H  -0.0002515184   0.0000000000   0.0104680971

  Max Gradient     :   0.0209361942   0.0001000000  no
  Max Displacement :   0.0349921837   0.0001000000  no
  Gradient*Displace:   0.0011080609   0.0001000000  no

  taking step of size 0.062666

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000    -0.0000000000     0.3878900115]
       2     H [    0.7743438894     0.0000000000    -0.1939450057]
       3     H [   -0.7743438894    -0.0000000000    -0.1939450057]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            10     1     5     3
  Maximum orthogonalization residual = 4.6439
  Minimum orthogonalization residual = 0.0227214

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    9696 Bytes
  Total memory used per node:     133488 Bytes
  Memory required for one pass:   133488 Bytes
  Minimum memory required:        56880 Bytes
  Batch size:                     4
   npass  rest  nbasis  nshell  nfuncmax
    1      0     19       8        6  
   nocc   nvir   nfzc   nfzv
    5      14     1      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 236328 bytes
  integral cache = 31760632 bytes
  nuclear repulsion energy =    9.0832192106

  Using symmetric orthogonalization.
  n(SO):            10     1     5     3
  Maximum orthogonalization residual = 4.6439
  Minimum orthogonalization residual = 0.0227214
                 19108 integrals
  iter     1 energy =  -76.0090746101 delta = 2.09267e-01
                 19108 integrals
  iter     2 energy =  -76.0097198005 delta = 4.09817e-03
                 19108 integrals
  iter     3 energy =  -76.0097656740 delta = 9.90065e-04
                 19108 integrals
  iter     4 energy =  -76.0097746120 delta = 3.43556e-04
                 19108 integrals
  iter     5 energy =  -76.0097764147 delta = 1.75544e-04
                 19108 integrals
  iter     6 energy =  -76.0097766295 delta = 8.27867e-05
                 19108 integrals
  iter     7 energy =  -76.0097766308 delta = 5.79633e-06
                 19108 integrals
  iter     8 energy =  -76.0097766308 delta = 1.06364e-06
                 19108 integrals
  iter     9 energy =  -76.0097766308 delta = 1.47073e-07
                 19108 integrals
  iter    10 energy =  -76.0097766308 delta = 5.16878e-08
                 19108 integrals
  iter    11 energy =  -76.0097766308 delta = 1.15640e-08

  HOMO is     1  B2 =  -0.496440
  LUMO is     4  A1 =   0.208448

  total scf energy =  -76.0097766308

  Memory used for integral intermediates: 823288 Bytes
  Memory used for integral storage:       15531308 Bytes
  Size of global distributed array:       57760 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04778752  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     2  -0.03569269  3  A1  3  A1 ->  6  A1  6  A1 (+-+-)
     3  -0.03397578  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     4  -0.03074816  1  B2  3  A1 ->  2  B2  6  A1 (+-+-)
     5  -0.02703652  1  B2  3  A1 ->  2  B2  6  A1 (++++)
     6  -0.02672500  1  B2  1  B1 ->  2  B2  4  B1 (+-+-)
     7  -0.02641746  1  B1  1  B1 ->  4  B1  4  B1 (+-+-)
     8  -0.02583897  1  B2  1  B1 ->  2  B2  2  B1 (+-+-)
     9  -0.02393456  1  B1  1  B1 ->  3  B1  3  B1 (+-+-)
    10  -0.02341129  3  A1  1  B1 ->  6  A1  4  B1 (+-+-)

  RHF energy [au]:                    -76.009776630826
  MP2 correlation energy [au]:         -0.186940571475
  MP2 energy [au]:                    -76.196717202301

  D1(MP2)                =   0.00757014
  S2 matrix 1-norm       =   0.00775908
  S2 matrix inf-norm     =   0.01397374
  S2 diagnostic          =   0.00455148

  Largest S2 values (unique determinants):
     1   0.00603723  3  A1 ->  4  A1
     2   0.00564889  1  B2 ->  2  B2
     3  -0.00557156  1  B1 ->  4  B1
     4   0.00394032  1  B1 ->  2  B1
     5  -0.00320358  2  A1 ->  6  A1
     6  -0.00285725  1  B1 ->  5  B1
     7  -0.00251574  2  A1 -> 10  A1
     8   0.00239561  3  A1 ->  5  A1
     9   0.00230256  3  A1 ->  9  A1
    10   0.00195712  3  A1 ->  7  A1

  D2(MP1) =   0.10697272

  CPHF: iter =  1 rms(P) = 0.0035887737 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0014808902 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0002173168 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000316887 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000060035 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000006764 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000407 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000028 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000  -0.0000000000  -0.0046668071
       2   H   0.0030929864  -0.0000000000   0.0023334036
       3   H  -0.0030929864   0.0000000000   0.0023334036

  Max Gradient     :   0.0046668071   0.0001000000  no
  Max Displacement :   0.0267111155   0.0001000000  no
  Gradient*Displace:   0.0003082129   0.0001000000  no

  taking step of size 0.044502

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000     0.0000000000     0.3986984073]
       2     H [    0.7602089748     0.0000000000    -0.1993492036]
       3     H [   -0.7602089748    -0.0000000000    -0.1993492036]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            10     1     5     3
  Maximum orthogonalization residual = 4.65604
  Minimum orthogonalization residual = 0.022651

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    9696 Bytes
  Total memory used per node:     133488 Bytes
  Memory required for one pass:   133488 Bytes
  Minimum memory required:        56880 Bytes
  Batch size:                     4
   npass  rest  nbasis  nshell  nfuncmax
    1      0     19       8        6  
   nocc   nvir   nfzc   nfzv
    5      14     1      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 236328 bytes
  integral cache = 31760632 bytes
  nuclear repulsion energy =    9.1015323925

  Using symmetric orthogonalization.
  n(SO):            10     1     5     3
  Maximum orthogonalization residual = 4.65604
  Minimum orthogonalization residual = 0.022651
                 19108 integrals
  iter     1 energy =  -76.0095979278 delta = 2.09659e-01
                 19108 integrals
  iter     2 energy =  -76.0098755863 delta = 2.20170e-03
                 19108 integrals
  iter     3 energy =  -76.0098891644 delta = 5.21452e-04
                 19108 integrals
  iter     4 energy =  -76.0098903433 delta = 1.34384e-04
                 19108 integrals
  iter     5 energy =  -76.0098906126 delta = 5.56906e-05
                 19108 integrals
  iter     6 energy =  -76.0098906861 delta = 4.88647e-05
                 19108 integrals
  iter     7 energy =  -76.0098906864 delta = 2.62233e-06
                 19108 integrals
  iter     8 energy =  -76.0098906864 delta = 2.86824e-07
                 19108 integrals
  iter     9 energy =  -76.0098906864 delta = 2.92615e-08

  HOMO is     1  B2 =  -0.497603
  LUMO is     4  A1 =   0.208440

  total scf energy =  -76.0098906864

  Memory used for integral intermediates: 823288 Bytes
  Memory used for integral storage:       15531308 Bytes
  Size of global distributed array:       57760 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04776573  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     2  -0.03439018  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     3  -0.03006392  3  A1  3  A1 ->  6  A1  6  A1 (+-+-)
     4  -0.02728307  1  B2  3  A1 ->  2  B2  6  A1 (+-+-)
     5  -0.02681760  1  B2  1  B1 ->  2  B2  4  B1 (+-+-)
     6  -0.02661975  1  B1  1  B1 ->  4  B1  4  B1 (+-+-)
     7  -0.02591030  1  B2  1  B1 ->  2  B2  2  B1 (+-+-)
     8  -0.02463780  1  B2  3  A1 ->  2  B2  6  A1 (++++)
     9  -0.02402026  1  B1  1  B1 ->  3  B1  3  B1 (+-+-)
    10  -0.02331849  1  B2  1  B1 ->  2  B2  2  B1 (++++)

  RHF energy [au]:                    -76.009890686361
  MP2 correlation energy [au]:         -0.186948540405
  MP2 energy [au]:                    -76.196839226766

  D1(MP2)                =   0.00762073
  S2 matrix 1-norm       =   0.00766270
  S2 matrix inf-norm     =   0.01403759
  S2 diagnostic          =   0.00457158

  Largest S2 values (unique determinants):
     1  -0.00607853  3  A1 ->  4  A1
     2   0.00567839  1  B2 ->  2  B2
     3  -0.00560368  1  B1 ->  4  B1
     4   0.00400174  1  B1 ->  2  B1
     5  -0.00286351  1  B1 ->  5  B1
     6   0.00283770  2  A1 ->  6  A1
     7   0.00249983  2  A1 -> 10  A1
     8   0.00241998  3  A1 ->  5  A1
     9  -0.00230436  3  A1 ->  9  A1
    10   0.00223399  2  A1 ->  5  A1

  D2(MP1) =   0.10714296

  CPHF: iter =  1 rms(P) = 0.0035683499 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0014672632 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0002198946 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000321098 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000061097 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000006895 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000411 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000028 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000  -0.0000000000  -0.0008958377
       2   H  -0.0017319051  -0.0000000000   0.0004479188
       3   H   0.0017319051   0.0000000000   0.0004479188

  Max Gradient     :   0.0017319051   0.0001000000  no
  Max Displacement :   0.0058908453   0.0001000000  no
  Gradient*Displace:   0.0000181826   0.0001000000  yes

  taking step of size 0.007523

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000     0.0000000000     0.3978232873]
       2     H [    0.7633262761     0.0000000000    -0.1989116437]
       3     H [   -0.7633262761    -0.0000000000    -0.1989116437]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            10     1     5     3
  Maximum orthogonalization residual = 4.65097
  Minimum orthogonalization residual = 0.0227145

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    9696 Bytes
  Total memory used per node:     133488 Bytes
  Memory required for one pass:   133488 Bytes
  Minimum memory required:        56880 Bytes
  Batch size:                     4
   npass  rest  nbasis  nshell  nfuncmax
    1      0     19       8        6  
   nocc   nvir   nfzc   nfzv
    5      14     1      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 236328 bytes
  integral cache = 31760632 bytes
  nuclear repulsion energy =    9.0852680125

  Using symmetric orthogonalization.
  n(SO):            10     1     5     3
  Maximum orthogonalization residual = 4.65097
  Minimum orthogonalization residual = 0.0227145
                 19108 integrals
  iter     1 energy =  -76.0097690471 delta = 2.09998e-01
                 19108 integrals
  iter     2 energy =  -76.0097794776 delta = 3.56234e-04
                 19108 integrals
  iter     3 energy =  -76.0097798522 delta = 8.11472e-05
                 19108 integrals
  iter     4 energy =  -76.0097799123 delta = 2.53834e-05
                 19108 integrals
  iter     5 energy =  -76.0097799192 delta = 9.19176e-06
                 19108 integrals
  iter     6 energy =  -76.0097799201 delta = 4.16252e-06
                 19108 integrals
  iter     7 energy =  -76.0097799201 delta = 8.10625e-07
                 19108 integrals
  iter     8 energy =  -76.0097799201 delta = 1.67881e-07
                 19108 integrals
  iter     9 energy =  -76.0097799201 delta = 4.80062e-08

  HOMO is     1  B2 =  -0.497350
  LUMO is     4  A1 =   0.208131

  total scf energy =  -76.0097799201

  Memory used for integral intermediates: 823288 Bytes
  Memory used for integral storage:       15531308 Bytes
  Size of global distributed array:       57760 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04777060  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     2  -0.03447085  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     3  -0.03161144  3  A1  3  A1 ->  6  A1  6  A1 (+-+-)
     4  -0.02825973  1  B2  3  A1 ->  2  B2  6  A1 (+-+-)
     5  -0.02679821  1  B2  1  B1 ->  2  B2  4  B1 (+-+-)
     6  -0.02656328  1  B1  1  B1 ->  4  B1  4  B1 (+-+-)
     7  -0.02593984  1  B2  1  B1 ->  2  B2  2  B1 (+-+-)
     8  -0.02534346  1  B2  3  A1 ->  2  B2  6  A1 (++++)
     9  -0.02403106  1  B1  1  B1 ->  3  B1  3  B1 (+-+-)
    10  -0.02334818  1  B2  1  B1 ->  2  B2  2  B1 (++++)

  RHF energy [au]:                    -76.009779920119
  MP2 correlation energy [au]:         -0.187067810458
  MP2 energy [au]:                    -76.196847730577

  D1(MP2)                =   0.00763310
  S2 matrix 1-norm       =   0.00768541
  S2 matrix inf-norm     =   0.01405889
  S2 diagnostic          =   0.00458055

  Largest S2 values (unique determinants):
     1  -0.00609882  3  A1 ->  4  A1
     2   0.00568070  1  B2 ->  2  B2
     3  -0.00562721  1  B1 ->  4  B1
     4   0.00398029  1  B1 ->  2  B1
     5   0.00295792  2  A1 ->  6  A1
     6  -0.00287705  1  B1 ->  5  B1
     7   0.00250443  2  A1 -> 10  A1
     8   0.00242072  3  A1 ->  5  A1
     9  -0.00231750  3  A1 ->  9  A1
    10   0.00207885  2  A1 ->  5  A1

  D2(MP1) =   0.10726237

  CPHF: iter =  1 rms(P) = 0.0035688913 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0014674850 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0002207841 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000322061 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000061087 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000006942 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000414 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000028 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000  -0.0000000000   0.0002194294
       2   H   0.0001446571  -0.0000000000  -0.0001097147
       3   H  -0.0001446571   0.0000000000  -0.0001097147

  Max Gradient     :   0.0002194294   0.0001000000  no
  Max Displacement :   0.0002226901   0.0001000000  no
  Gradient*Displace:   0.0000001340   0.0001000000  yes

  taking step of size 0.000545

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000     0.0000000000     0.3977054448]
       2     H [    0.7632152979     0.0000000000    -0.1988527224]
       3     H [   -0.7632152979    -0.0000000000    -0.1988527224]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            10     1     5     3
  Maximum orthogonalization residual = 4.6514
  Minimum orthogonalization residual = 0.0227072

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    9696 Bytes
  Total memory used per node:     133488 Bytes
  Memory required for one pass:   133488 Bytes
  Minimum memory required:        56880 Bytes
  Batch size:                     4
   npass  rest  nbasis  nshell  nfuncmax
    1      0     19       8        6  
   nocc   nvir   nfzc   nfzv
    5      14     1      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 236328 bytes
  integral cache = 31760632 bytes
  nuclear repulsion energy =    9.0870892087

  Using symmetric orthogonalization.
  n(SO):            10     1     5     3
  Maximum orthogonalization residual = 4.6514
  Minimum orthogonalization residual = 0.0227072
                 19108 integrals
  iter     1 energy =  -76.0097966554 delta = 2.09995e-01
                 19108 integrals
  iter     2 energy =  -76.0097967360 delta = 4.50881e-05
                 19108 integrals
  iter     3 energy =  -76.0097967417 delta = 1.05189e-05
                 19108 integrals
  iter     4 energy =  -76.0097967432 delta = 4.29868e-06
                 19108 integrals
  iter     5 energy =  -76.0097967433 delta = 1.51441e-06
                 19108 integrals
  iter     6 energy =  -76.0097967434 delta = 7.92677e-07
                 19108 integrals
  iter     7 energy =  -76.0097967434 delta = 7.52764e-08
                 19108 integrals
  iter     8 energy =  -76.0097967434 delta = 1.40643e-08

  HOMO is     1  B2 =  -0.497359
  LUMO is     4  A1 =   0.208176

  total scf energy =  -76.0097967434

  Memory used for integral intermediates: 823288 Bytes
  Memory used for integral storage:       15531308 Bytes
  Size of global distributed array:       57760 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04777041  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     2  -0.03445045  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     3  -0.03153297  3  A1  3  A1 ->  6  A1  6  A1 (+-+-)
     4  -0.02821297  1  B2  3  A1 ->  2  B2  6  A1 (+-+-)
     5  -0.02679887  1  B2  1  B1 ->  2  B2  4  B1 (+-+-)
     6  -0.02656664  1  B1  1  B1 ->  4  B1  4  B1 (+-+-)
     7  -0.02593421  1  B2  1  B1 ->  2  B2  2  B1 (+-+-)
     8  -0.02530951  1  B2  3  A1 ->  2  B2  6  A1 (++++)
     9  -0.02402760  1  B1  1  B1 ->  3  B1  3  B1 (+-+-)
    10  -0.02334267  1  B2  1  B1 ->  2  B2  2  B1 (++++)

  RHF energy [au]:                    -76.009796743364
  MP2 correlation energy [au]:         -0.187051051363
  MP2 energy [au]:                    -76.196847794727

  D1(MP2)                =   0.00763023
  S2 matrix 1-norm       =   0.00768441
  S2 matrix inf-norm     =   0.01405449
  S2 diagnostic          =   0.00457885

  Largest S2 values (unique determinants):
     1  -0.00609511  3  A1 ->  4  A1
     2   0.00567974  1  B2 ->  2  B2
     3  -0.00562332  1  B1 ->  4  B1
     4   0.00398172  1  B1 ->  2  B1
     5   0.00295045  2  A1 ->  6  A1
     6  -0.00287502  1  B1 ->  5  B1
     7   0.00250415  2  A1 -> 10  A1
     8   0.00242181  3  A1 ->  5  A1
     9  -0.00231566  3  A1 ->  9  A1
    10   0.00208670  2  A1 ->  5  A1

  D2(MP1) =   0.10724199

  CPHF: iter =  1 rms(P) = 0.0035692392 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0014677531 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0002206020 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000321832 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000061067 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000006932 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000414 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000028 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000  -0.0000000000  -0.0000149024
       2   H  -0.0000026223  -0.0000000000   0.0000074512
       3   H   0.0000026223   0.0000000000   0.0000074512

  Max Gradient     :   0.0000149024   0.0001000000  yes
  Max Displacement :   0.0000306216   0.0001000000  yes
  Gradient*Displace:   0.0000000006   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -76.1968477947

  MBPT2:
    Function Parameters:
      value_accuracy    = 1.610433e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.929164e-07) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [   -0.0000000000     0.0000000000     0.3977054448]
           2     H [    0.7632152979     0.0000000000    -0.1988527224]
           3     H [   -0.7632152979    -0.0000000000    -0.1988527224]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96870    1    2         O-H
        STRE       s2     0.96870    1    3         O-H
      Bends:
        BEND       b1   103.97492    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 19
      nshell = 8
      nprim  = 19
      name = "6-31G*"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 1.610433e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [   -0.0000000000     0.0000000000     0.3977054448]
             2     H [    0.7632152979     0.0000000000    -0.1988527224]
             3     H [   -0.7632152979    -0.0000000000    -0.1988527224]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 19
        nshell = 8
        nprim  = 19
        name = "6-31G*"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "h2omp2_mp210631gsc2vopt.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                        CPU Wall
mpqc:                                  2.55 2.72
  calc:                                2.37 2.52
    mp2-mem:                           2.32 2.48
      Laj:                             0.12 0.14
        make_gmat for Laj:             0.07 0.11
          gmat:                        0.07 0.11
      Pab and Wab:                     0.00 0.00
      Pkj and Wkj:                     0.06 0.05
        make_gmat for Wkj:             0.05 0.04
          gmat:                        0.05 0.04
      cphf:                            0.34 0.32
        gmat:                          0.30 0.28
      hcore contrib.:                  0.05 0.05
      mp2 passes:                      0.49 0.55
        1. q.b.t.:                     0.01 0.00
        2. q.b.t.:                     0.01 0.00
        3. q.t.:                       0.00 0.01
        3.qbt+4.qbt+non-sep contrib.:  0.22 0.27
        4. q.t.:                       0.00 0.00
        Pab and Wab:                   0.00 0.01
        Pkj and Wkj:                   0.00 0.00
        Waj and Laj:                   0.02 0.00
        compute ecorr:                 0.00 0.00
        divide (ia|jb)'s:              0.00 0.00
        erep+1.qt+2.qt:                0.23 0.24
      overlap contrib.:                0.01 0.01
      sep 2PDM contrib.:               0.15 0.22
      vector:                          0.66 0.68
        density:                       0.03 0.02
        evals:                         0.06 0.04
        extrap:                        0.02 0.06
        fock:                          0.42 0.44
          accum:                       0.00 0.00
          ao_gmat:                     0.20 0.15
            start thread:              0.19 0.13
            stop thread:               0.00 0.01
          init pmax:                   0.00 0.00
          local data:                  0.00 0.01
          setup:                       0.12 0.12
          sum:                         0.00 0.00
          symm:                        0.09 0.14
  input:                               0.18 0.19
    vector:                            0.04 0.04
      density:                         0.00 0.00
      evals:                           0.00 0.00
      extrap:                          0.00 0.01
      fock:                            0.04 0.02
        accum:                         0.00 0.00
        ao_gmat:                       0.00 0.01
          start thread:                0.00 0.00
          stop thread:                 0.00 0.00
        init pmax:                     0.00 0.00
        local data:                    0.00 0.00
        setup:                         0.01 0.01
        sum:                           0.00 0.00
        symm:                          0.02 0.01

  End Time: Sat Apr  6 13:35:56 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2omp2_mp210631gsc2vopt.qci0000644001335200001440000000064010250460744023346 0ustar  cljanssuserstest_symmetry:
c2v
test_basis:
6-31G*
method:
mp2
followed:

fzv:
0
fixed:

test_method:
mp2
frequencies:
no
label:
water mp2 test series
test_fzv:
0 1
socc:
auto
state:
1
optimize:
yes
docc:
auto
fzc:
1
molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_fzc:
0 1
test_calc:
energy opt
basis:
6-31G*
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2omp2_mp211631gsc2v.in0000644001335200001440000000317010250460744022457 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water mp2 test series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 1
    nfzv = 1
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2omp2_mp211631gsc2v.out0000644001335200001440000002600210250460744022657 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:35:56 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-31gS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            10     1     5     3
        Maximum orthogonalization residual = 4.65234
        Minimum orthogonalization residual = 0.0224451
        The number of electrons in the projected density = 9.95775

  docc = [ 3 0 1 1 ]
  nbasis = 19

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2omp2_mp211631gsc2v
    restart_file  = h2omp2_mp211631gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    4712 Bytes
  Total memory used per node:     128504 Bytes
  Memory required for one pass:   128504 Bytes
  Minimum memory required:        51896 Bytes
  Batch size:                     4
   npass  rest  nbasis  nshell  nfuncmax
    1      0     19       8        6  
   nocc   nvir   nfzc   nfzv
    5      14     1      1   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 236328 bytes
  integral cache = 31760632 bytes
  nuclear repulsion energy =    9.1571164588

                 19108 integrals
  iter     1 energy =  -75.8312052141 delta = 2.13006e-01
                 19108 integrals
  iter     2 energy =  -75.9878207300 delta = 5.78322e-02
                 19108 integrals
  iter     3 energy =  -76.0050760043 delta = 1.50303e-02
                 19108 integrals
  iter     4 energy =  -76.0095370808 delta = 6.94368e-03
                 19108 integrals
  iter     5 energy =  -76.0098496950 delta = 2.33236e-03
                 19108 integrals
  iter     6 energy =  -76.0098614083 delta = 5.22468e-04
                 19108 integrals
  iter     7 energy =  -76.0098615983 delta = 5.73966e-05
                 19108 integrals
  iter     8 energy =  -76.0098616150 delta = 1.91130e-05
                 19108 integrals
  iter     9 energy =  -76.0098616160 delta = 4.72657e-06
                 19108 integrals
  iter    10 energy =  -76.0098616161 delta = 1.30723e-06
                 19108 integrals
  iter    11 energy =  -76.0098616161 delta = 1.40231e-07
                 19108 integrals
  iter    12 energy =  -76.0098616161 delta = 2.86889e-08

  HOMO is     1  B2 =  -0.495585
  LUMO is     4  A1 =   0.210597

  total scf energy =  -76.0098616161

  Memory used for integral intermediates: 236328 Bytes
  Memory used for integral storage:       15822296 Bytes
  Size of global distributed array:       57760 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.

  Largest first order coefficients (unique):
     1  -0.04780278  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     2  -0.03776445  3  A1  3  A1 ->  6  A1  6  A1 (+-+-)
     3  -0.03250484  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     4  -0.03197563  1  B2  3  A1 ->  2  B2  6  A1 (+-+-)
     5  -0.02778214  1  B2  3  A1 ->  2  B2  6  A1 (++++)
     6  -0.02666217  1  B2  1  B1 ->  2  B2  4  B1 (+-+-)
     7  -0.02637247  1  B1  1  B1 ->  4  B1  4  B1 (+-+-)
     8  -0.02546470  1  B2  1  B1 ->  2  B2  2  B1 (+-+-)
     9  -0.02386922  3  A1  1  B1 ->  6  A1  4  B1 (+-+-)
    10  -0.02362178  1  B1  1  B1 ->  3  B1  3  B1 (+-+-)

  RHF energy [au]:                    -76.009861616070
  MP2 correlation energy [au]:         -0.176527601495
  MP2 energy [au]:                    -76.186389217565

  Value of the MolecularEnergy:  -76.1863892176

  MBPT2:
    Function Parameters:
      value_accuracy    = 3.736686e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 19
      nshell = 8
      nprim  = 19
      name = "6-31G*"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 3.736686e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3693729440]
             2     H [    0.7839758990     0.0000000000    -0.1846864720]
             3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 19
        nshell = 8
        nprim  = 19
        name = "6-31G*"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "h2omp2_mp211631gsc2v.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                            CPU Wall
mpqc:                      0.42 0.42
  calc:                    0.24 0.22
    mp2-mem:               0.24 0.22
      mp2 passes:          0.06 0.05
        3. q.t.:           0.00 0.00
        4. q.t.:           0.00 0.00
        compute ecorr:     0.00 0.00
        divide (ia|jb)'s:  0.00 0.00
        erep+1.qt+2.qt:    0.06 0.05
      vector:              0.16 0.15
        density:           0.00 0.00
        evals:             0.02 0.01
        extrap:            0.00 0.02
        fock:              0.13 0.10
          accum:           0.00 0.00
          ao_gmat:         0.01 0.03
            start thread:  0.01 0.03
            stop thread:   0.00 0.00
          init pmax:       0.00 0.00
          local data:      0.00 0.00
          setup:           0.01 0.03
          sum:             0.00 0.00
          symm:            0.11 0.04
  input:                   0.18 0.19
    vector:                0.03 0.04
      density:             0.00 0.00
      evals:               0.00 0.00
      extrap:              0.00 0.01
      fock:                0.03 0.02
        accum:             0.00 0.00
        ao_gmat:           0.01 0.01
          start thread:    0.01 0.00
          stop thread:     0.00 0.00
        init pmax:         0.00 0.00
        local data:        0.00 0.00
        setup:             0.02 0.01
        sum:               0.00 0.00
        symm:              0.00 0.01

  End Time: Sat Apr  6 13:35:57 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2omp2_mp211631gsc2v.qci0000644001335200001440000000063710250460744022632 0ustar  cljanssuserstest_symmetry:
c2v
test_basis:
6-31G*
method:
mp2
followed:

fzv:
1
fixed:

test_method:
mp2
frequencies:
no
label:
water mp2 test series
test_fzv:
0 1
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:
1
molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_fzc:
0 1
test_calc:
energy opt
basis:
6-31G*
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2omp2_mp211631gsc2vopt.in0000644001335200001440000000317110250460744023203 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water mp2 test series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 1
    nfzv = 1
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = yes
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/h2omp2_mp211631gsc2vopt.out0000644001335200001440000012377510250460744023421 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:35:57 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-31gS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            10     1     5     3
        Maximum orthogonalization residual = 4.65234
        Minimum orthogonalization residual = 0.0224451
        The number of electrons in the projected density = 9.95775

  docc = [ 3 0 1 1 ]
  nbasis = 19

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = h2omp2_mp211631gsc2vopt
    restart_file  = h2omp2_mp211631gsc2vopt.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    9584 Bytes
  Total memory used per node:     133376 Bytes
  Memory required for one pass:   133376 Bytes
  Minimum memory required:        56768 Bytes
  Batch size:                     4
   npass  rest  nbasis  nshell  nfuncmax
    1      0     19       8        6  
   nocc   nvir   nfzc   nfzv
    5      14     1      1   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 236328 bytes
  integral cache = 31760632 bytes
  nuclear repulsion energy =    9.1571164588

                 19108 integrals
  iter     1 energy =  -75.8312052141 delta = 2.13006e-01
                 19108 integrals
  iter     2 energy =  -75.9878207300 delta = 5.78322e-02
                 19108 integrals
  iter     3 energy =  -76.0050760043 delta = 1.50303e-02
                 19108 integrals
  iter     4 energy =  -76.0095370808 delta = 6.94368e-03
                 19108 integrals
  iter     5 energy =  -76.0098496950 delta = 2.33236e-03
                 19108 integrals
  iter     6 energy =  -76.0098614083 delta = 5.22468e-04
                 19108 integrals
  iter     7 energy =  -76.0098615983 delta = 5.73966e-05
                 19108 integrals
  iter     8 energy =  -76.0098616150 delta = 1.91130e-05
                 19108 integrals
  iter     9 energy =  -76.0098616160 delta = 4.72657e-06
                 19108 integrals
  iter    10 energy =  -76.0098616161 delta = 1.30723e-06
                 19108 integrals
  iter    11 energy =  -76.0098616161 delta = 1.40231e-07
                 19108 integrals
  iter    12 energy =  -76.0098616161 delta = 2.86889e-08

  HOMO is     1  B2 =  -0.495585
  LUMO is     4  A1 =   0.210597

  total scf energy =  -76.0098616161

  Memory used for integral intermediates: 823288 Bytes
  Memory used for integral storage:       15531252 Bytes
  Size of global distributed array:       57760 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04780278  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     2  -0.03776445  3  A1  3  A1 ->  6  A1  6  A1 (+-+-)
     3  -0.03250484  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     4  -0.03197563  1  B2  3  A1 ->  2  B2  6  A1 (+-+-)
     5  -0.02778214  1  B2  3  A1 ->  2  B2  6  A1 (++++)
     6  -0.02666217  1  B2  1  B1 ->  2  B2  4  B1 (+-+-)
     7  -0.02637247  1  B1  1  B1 ->  4  B1  4  B1 (+-+-)
     8  -0.02546470  1  B2  1  B1 ->  2  B2  2  B1 (+-+-)
     9  -0.02386922  3  A1  1  B1 ->  6  A1  4  B1 (+-+-)
    10  -0.02362178  1  B1  1  B1 ->  3  B1  3  B1 (+-+-)

  RHF energy [au]:                    -76.009861616070
  MP2 correlation energy [au]:         -0.176527601495
  MP2 energy [au]:                    -76.186389217565

  D1(MP2)                =   0.00734281
  S2 matrix 1-norm       =   0.00805452
  S2 matrix inf-norm     =   0.01472069
  S2 diagnostic          =   0.00448692

  Largest S2 values (unique determinants):
     1   0.00556708  1  B2 ->  2  B2
     2  -0.00501763  1  B1 ->  4  B1
     3   0.00491522  3  A1 ->  4  A1
     4   0.00438499  1  B1 ->  2  B1
     5   0.00369516  2  A1 ->  6  A1
     6  -0.00313930  2  A1 ->  4  A1
     7   0.00308629  3  A1 ->  5  A1
     8  -0.00272975  1  B1 ->  5  B1
     9   0.00239871  3  A1 ->  7  A1
    10   0.00230065  2  A1 ->  5  A1

  D2(MP1) =   0.10513274

  CPHF: iter =  1 rms(P) = 0.0056600645 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0017366027 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0001804665 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000214688 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000048149 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000004920 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000286 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000018 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000  -0.0000000000  -0.0189517814
       2   H   0.0006141493  -0.0000000000   0.0094758907
       3   H  -0.0006141493   0.0000000000   0.0094758907

  Max Gradient     :   0.0189517814   0.0001000000  no
  Max Displacement :   0.0320605053   0.0001000000  no
  Gradient*Displace:   0.0009334167   0.0001000000  no

  taking step of size 0.057691

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000    -0.0000000000     0.3863386340]
       2     H [    0.7744930176     0.0000000000    -0.1931693170]
       3     H [   -0.7744930176    -0.0000000000    -0.1931693170]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            10     1     5     3
  Maximum orthogonalization residual = 4.64604
  Minimum orthogonalization residual = 0.0226762

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    9584 Bytes
  Total memory used per node:     133376 Bytes
  Memory required for one pass:   133376 Bytes
  Minimum memory required:        56768 Bytes
  Batch size:                     4
   npass  rest  nbasis  nshell  nfuncmax
    1      0     19       8        6  
   nocc   nvir   nfzc   nfzv
    5      14     1      1   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 236328 bytes
  integral cache = 31760632 bytes
  nuclear repulsion energy =    9.0946910677

  Using symmetric orthogonalization.
  n(SO):            10     1     5     3
  Maximum orthogonalization residual = 4.64604
  Minimum orthogonalization residual = 0.0226762
                 19108 integrals
  iter     1 energy =  -76.0092805260 delta = 2.09316e-01
                 19108 integrals
  iter     2 energy =  -76.0098191323 delta = 3.72023e-03
                 19108 integrals
  iter     3 energy =  -76.0098568020 delta = 9.00768e-04
                 19108 integrals
  iter     4 energy =  -76.0098639239 delta = 3.06535e-04
                 19108 integrals
  iter     5 energy =  -76.0098653908 delta = 1.58914e-04
                 19108 integrals
  iter     6 energy =  -76.0098655654 delta = 7.45080e-05
                 19108 integrals
  iter     7 energy =  -76.0098655665 delta = 5.43309e-06
                 19108 integrals
  iter     8 energy =  -76.0098655665 delta = 9.46028e-07
                 19108 integrals
  iter     9 energy =  -76.0098655665 delta = 1.29172e-07
                 19108 integrals
  iter    10 energy =  -76.0098655665 delta = 4.50437e-08
                 19108 integrals
  iter    11 energy =  -76.0098655665 delta = 1.01424e-08

  HOMO is     1  B2 =  -0.496426
  LUMO is     4  A1 =   0.208755

  total scf energy =  -76.0098655665

  Memory used for integral intermediates: 823288 Bytes
  Memory used for integral storage:       15531252 Bytes
  Size of global distributed array:       57760 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04778768  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     2  -0.03561566  3  A1  3  A1 ->  6  A1  6  A1 (+-+-)
     3  -0.03380817  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     4  -0.03071574  1  B2  3  A1 ->  2  B2  6  A1 (+-+-)
     5  -0.02701290  1  B2  3  A1 ->  2  B2  6  A1 (++++)
     6  -0.02672416  1  B2  1  B1 ->  2  B2  4  B1 (+-+-)
     7  -0.02642839  1  B1  1  B1 ->  4  B1  4  B1 (+-+-)
     8  -0.02579472  1  B2  1  B1 ->  2  B2  2  B1 (+-+-)
     9  -0.02390209  1  B1  1  B1 ->  3  B1  3  B1 (+-+-)
    10  -0.02340097  3  A1  1  B1 ->  6  A1  4  B1 (+-+-)

  RHF energy [au]:                    -76.009865566526
  MP2 correlation energy [au]:         -0.177152130949
  MP2 energy [au]:                    -76.187017697475

  D1(MP2)                =   0.00750853
  S2 matrix 1-norm       =   0.00801979
  S2 matrix inf-norm     =   0.01477835
  S2 diagnostic          =   0.00456693

  Largest S2 values (unique determinants):
     1   0.00563578  1  B2 ->  2  B2
     2  -0.00522362  1  B1 ->  4  B1
     3   0.00515368  3  A1 ->  4  A1
     4   0.00437326  1  B1 ->  2  B1
     5  -0.00353203  2  A1 ->  6  A1
     6   0.00325458  3  A1 ->  5  A1
     7   0.00286611  2  A1 ->  4  A1
     8  -0.00282155  1  B1 ->  5  B1
     9  -0.00273822  2  A1 ->  5  A1
    10   0.00249651  3  A1 ->  7  A1

  D2(MP1) =   0.10617922

  CPHF: iter =  1 rms(P) = 0.0056353568 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0018009449 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0001911082 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000238853 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000051721 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000005427 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000320 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000021 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000  -0.0000000000  -0.0045746673
       2   H   0.0026923402  -0.0000000000   0.0022873337
       3   H  -0.0026923402   0.0000000000   0.0022873337

  Max Gradient     :   0.0045746673   0.0001000000  no
  Max Displacement :   0.0241981982   0.0001000000  no
  Gradient*Displace:   0.0002605155   0.0001000000  no

  taking step of size 0.040936

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000    -0.0000000000     0.3963805003]
       2     H [    0.7616878816     0.0000000000    -0.1981902501]
       3     H [   -0.7616878816    -0.0000000000    -0.1981902501]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            10     1     5     3
  Maximum orthogonalization residual = 4.65673
  Minimum orthogonalization residual = 0.0226174

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    9584 Bytes
  Total memory used per node:     133376 Bytes
  Memory required for one pass:   133376 Bytes
  Minimum memory required:        56768 Bytes
  Batch size:                     4
   npass  rest  nbasis  nshell  nfuncmax
    1      0     19       8        6  
   nocc   nvir   nfzc   nfzv
    5      14     1      1   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 236328 bytes
  integral cache = 31760632 bytes
  nuclear repulsion energy =    9.1097389984

  Using symmetric orthogonalization.
  n(SO):            10     1     5     3
  Maximum orthogonalization residual = 4.65673
  Minimum orthogonalization residual = 0.0226174
                 19108 integrals
  iter     1 energy =  -76.0097429013 delta = 2.09666e-01
                 19108 integrals
  iter     2 energy =  -76.0099785437 delta = 2.04468e-03
                 19108 integrals
  iter     3 energy =  -76.0099901900 delta = 4.85833e-04
                 19108 integrals
  iter     4 energy =  -76.0099912082 delta = 1.24672e-04
                 19108 integrals
  iter     5 energy =  -76.0099914510 delta = 5.28765e-05
                 19108 integrals
  iter     6 energy =  -76.0099915163 delta = 4.63142e-05
                 19108 integrals
  iter     7 energy =  -76.0099915165 delta = 2.34062e-06
                 19108 integrals
  iter     8 energy =  -76.0099915165 delta = 2.68270e-07
                 19108 integrals
  iter     9 energy =  -76.0099915165 delta = 2.65793e-08

  HOMO is     1  B2 =  -0.497487
  LUMO is     4  A1 =   0.208717

  total scf energy =  -76.0099915165

  Memory used for integral intermediates: 823288 Bytes
  Memory used for integral storage:       15531252 Bytes
  Size of global distributed array:       57760 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04776779  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     2  -0.03420530  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     3  -0.03049471  3  A1  3  A1 ->  6  A1  6  A1 (+-+-)
     4  -0.02758560  1  B2  3  A1 ->  2  B2  6  A1 (+-+-)
     5   0.02680779  1  B2  1  B1 ->  2  B2  4  B1 (+-+-)
     6  -0.02661040  1  B1  1  B1 ->  4  B1  4  B1 (+-+-)
     7   0.02586573  1  B2  1  B1 ->  2  B2  2  B1 (+-+-)
     8  -0.02485096  1  B2  3  A1 ->  2  B2  6  A1 (++++)
     9  -0.02398527  1  B1  1  B1 ->  3  B1  3  B1 (+-+-)
    10   0.02327574  1  B2  1  B1 ->  2  B2  2  B1 (++++)

  RHF energy [au]:                    -76.009991516536
  MP2 correlation energy [au]:         -0.177131339962
  MP2 energy [au]:                    -76.187122856498

  D1(MP2)                =   0.00756070
  S2 matrix 1-norm       =   0.00792410
  S2 matrix inf-norm     =   0.01415113
  S2 diagnostic          =   0.00458483

  Largest S2 values (unique determinants):
     1   0.00566121  1  B2 ->  2  B2
     2   0.00525592  1  B1 ->  4  B1
     3  -0.00520251  3  A1 ->  4  A1
     4  -0.00442827  1  B1 ->  2  B1
     5   0.00342472  2  A1 ->  5  A1
     6   0.00341157  3  A1 ->  5  A1
     7   0.00292581  2  A1 ->  6  A1
     8  -0.00282899  1  B1 ->  5  B1
     9   0.00272159  2  A1 ->  4  A1
    10   0.00247394  3  A1 ->  7  A1

  D2(MP1) =   0.10634835

  CPHF: iter =  1 rms(P) = 0.0056183644 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0018042416 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0001943821 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000246670 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000053188 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000005591 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000328 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000021 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000  -0.0000000000  -0.0009193050
       2   H  -0.0015939718  -0.0000000000   0.0004596525
       3   H   0.0015939718   0.0000000000   0.0004596525

  Max Gradient     :   0.0015939718   0.0001000000  no
  Max Displacement :   0.0052729567   0.0001000000  no
  Gradient*Displace:   0.0000151463   0.0001000000  yes

  taking step of size 0.006684

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000     0.0000000000     0.3957420907]
       2     H [    0.7644782103     0.0000000000    -0.1978710453]
       3     H [   -0.7644782103    -0.0000000000    -0.1978710453]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            10     1     5     3
  Maximum orthogonalization residual = 4.65195
  Minimum orthogonalization residual = 0.0226795

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    9584 Bytes
  Total memory used per node:     133376 Bytes
  Memory required for one pass:   133376 Bytes
  Minimum memory required:        56768 Bytes
  Batch size:                     4
   npass  rest  nbasis  nshell  nfuncmax
    1      0     19       8        6  
   nocc   nvir   nfzc   nfzv
    5      14     1      1   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 236328 bytes
  integral cache = 31760632 bytes
  nuclear repulsion energy =    9.0938643105

  Using symmetric orthogonalization.
  n(SO):            10     1     5     3
  Maximum orthogonalization residual = 4.65195
  Minimum orthogonalization residual = 0.0226795
                 19108 integrals
  iter     1 energy =  -76.0098688803 delta = 2.09978e-01
                 19108 integrals
  iter     2 energy =  -76.0098776050 delta = 3.30402e-04
                 19108 integrals
  iter     3 energy =  -76.0098779285 delta = 7.57428e-05
                 19108 integrals
  iter     4 energy =  -76.0098779860 delta = 2.49969e-05
                 19108 integrals
  iter     5 energy =  -76.0098779916 delta = 8.06046e-06
                 19108 integrals
  iter     6 energy =  -76.0098779922 delta = 3.32620e-06
                 19108 integrals
  iter     7 energy =  -76.0098779922 delta = 5.82305e-07
                 19108 integrals
  iter     8 energy =  -76.0098779922 delta = 1.26146e-07
                 19108 integrals
  iter     9 energy =  -76.0098779922 delta = 4.10155e-08

  HOMO is     1  B2 =  -0.497258
  LUMO is     4  A1 =   0.208404

  total scf energy =  -76.0098779922

  Memory used for integral intermediates: 823288 Bytes
  Memory used for integral storage:       15531252 Bytes
  Size of global distributed array:       57760 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04777222  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     2  -0.03429517  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     3  -0.03191042  3  A1  3  A1 ->  6  A1  6  A1 (+-+-)
     4  -0.02846692  1  B2  3  A1 ->  2  B2  6  A1 (+-+-)
     5   0.02679043  1  B2  1  B1 ->  2  B2  4  B1 (+-+-)
     6  -0.02655801  1  B1  1  B1 ->  4  B1  4  B1 (+-+-)
     7   0.02589689  1  B2  1  B1 ->  2  B2  2  B1 (+-+-)
     8  -0.02548555  1  B2  3  A1 ->  2  B2  6  A1 (++++)
     9  -0.02399880  1  B1  1  B1 ->  3  B1  3  B1 (+-+-)
    10   0.02330689  1  B2  1  B1 ->  2  B2  2  B1 (++++)

  RHF energy [au]:                    -76.009877992200
  MP2 correlation energy [au]:         -0.177251727935
  MP2 energy [au]:                    -76.187129720135

  D1(MP2)                =   0.00757238
  S2 matrix 1-norm       =   0.00794923
  S2 matrix inf-norm     =   0.01437001
  S2 diagnostic          =   0.00459309

  Largest S2 values (unique determinants):
     1   0.00566408  1  B2 ->  2  B2
     2   0.00527952  1  B1 ->  4  B1
     3  -0.00522456  3  A1 ->  4  A1
     4  -0.00441035  1  B1 ->  2  B1
     5   0.00338537  3  A1 ->  5  A1
     6   0.00327400  2  A1 ->  5  A1
     7   0.00310431  2  A1 ->  6  A1
     8  -0.00284245  1  B1 ->  5  B1
     9   0.00272467  2  A1 ->  4  A1
    10   0.00249988  3  A1 ->  7  A1

  D2(MP1) =   0.10647289

  CPHF: iter =  1 rms(P) = 0.0056205659 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0018134123 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0001950729 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000247767 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000053235 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000005629 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000331 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000021 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000  -0.0000000000   0.0002854723
       2   H   0.0001820786  -0.0000000000  -0.0001427361
       3   H  -0.0001820786   0.0000000000  -0.0001427361

  Max Gradient     :   0.0002854723   0.0001000000  no
  Max Displacement :   0.0003094279   0.0001000000  no
  Gradient*Displace:   0.0000002191   0.0001000000  yes

  taking step of size 0.000710

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000     0.0000000000     0.3955783485]
       2     H [    0.7643523982     0.0000000000    -0.1977891742]
       3     H [   -0.7643523982    -0.0000000000    -0.1977891742]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            10     1     5     3
  Maximum orthogonalization residual = 4.65247
  Minimum orthogonalization residual = 0.0226703

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    9584 Bytes
  Total memory used per node:     133376 Bytes
  Memory required for one pass:   133376 Bytes
  Minimum memory required:        56768 Bytes
  Batch size:                     4
   npass  rest  nbasis  nshell  nfuncmax
    1      0     19       8        6  
   nocc   nvir   nfzc   nfzv
    5      14     1      1   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 236328 bytes
  integral cache = 31760632 bytes
  nuclear repulsion energy =    9.0961813790

  Using symmetric orthogonalization.
  n(SO):            10     1     5     3
  Maximum orthogonalization residual = 4.65247
  Minimum orthogonalization residual = 0.0226703
                 19108 integrals
  iter     1 energy =  -76.0098983497 delta = 2.09985e-01
                 19108 integrals
  iter     2 energy =  -76.0098984845 delta = 5.91205e-05
                 19108 integrals
  iter     3 energy =  -76.0098984943 delta = 1.37979e-05
                 19108 integrals
  iter     4 energy =  -76.0098984968 delta = 5.62552e-06
                 19108 integrals
  iter     5 energy =  -76.0098984971 delta = 2.04290e-06
                 19108 integrals
  iter     6 energy =  -76.0098984971 delta = 1.06788e-06
                 19108 integrals
  iter     7 energy =  -76.0098984971 delta = 9.64846e-08
                 19108 integrals
  iter     8 energy =  -76.0098984971 delta = 1.70482e-08

  HOMO is     1  B2 =  -0.497269
  LUMO is     4  A1 =   0.208461

  total scf energy =  -76.0098984971

  Memory used for integral intermediates: 823288 Bytes
  Memory used for integral storage:       15531252 Bytes
  Size of global distributed array:       57760 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04777200  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     2  -0.03426863  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     3  -0.03181833  3  A1  3  A1 ->  6  A1  6  A1 (+-+-)
     4  -0.02841278  1  B2  3  A1 ->  2  B2  6  A1 (+-+-)
     5   0.02679118  1  B2  1  B1 ->  2  B2  4  B1 (+-+-)
     6  -0.02656213  1  B1  1  B1 ->  4  B1  4  B1 (+-+-)
     7   0.02588958  1  B2  1  B1 ->  2  B2  2  B1 (+-+-)
     8  -0.02544631  1  B2  3  A1 ->  2  B2  6  A1 (++++)
     9  -0.02399412  1  B1  1  B1 ->  3  B1  3  B1 (+-+-)
    10   0.02329975  1  B2  1  B1 ->  2  B2  2  B1 (++++)

  RHF energy [au]:                    -76.009898497099
  MP2 correlation energy [au]:         -0.177231327463
  MP2 energy [au]:                    -76.187129824562

  D1(MP2)                =   0.00756887
  S2 matrix 1-norm       =   0.00794749
  S2 matrix inf-norm     =   0.01435192
  S2 diagnostic          =   0.00459115

  Largest S2 values (unique determinants):
     1   0.00566289  1  B2 ->  2  B2
     2   0.00527462  1  B1 ->  4  B1
     3  -0.00521941  3  A1 ->  4  A1
     4  -0.00441177  1  B1 ->  2  B1
     5   0.00338799  3  A1 ->  5  A1
     6   0.00328323  2  A1 ->  5  A1
     7   0.00309128  2  A1 ->  6  A1
     8  -0.00283989  1  B1 ->  5  B1
     9   0.00272808  2  A1 ->  4  A1
    10   0.00249606  3  A1 ->  7  A1

  D2(MP1) =   0.10644656

  CPHF: iter =  1 rms(P) = 0.0056206174 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0018117604 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0001948624 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000247364 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000053189 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000005618 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000330 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000021 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000  -0.0000000000  -0.0000200207
       2   H  -0.0000027704  -0.0000000000   0.0000100103
       3   H   0.0000027704   0.0000000000   0.0000100103

  Max Gradient     :   0.0000200207   0.0001000000  yes
  Max Displacement :   0.0000434010   0.0001000000  yes
  Gradient*Displace:   0.0000000012   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -76.1871298246

  MBPT2:
    Function Parameters:
      value_accuracy    = 2.081394e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (2.511201e-07) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [   -0.0000000000     0.0000000000     0.3955783485]
           2     H [    0.7643523982     0.0000000000    -0.1977891742]
           3     H [   -0.7643523982    -0.0000000000    -0.1977891742]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96764    1    2         O-H
        STRE       s2     0.96764    1    3         O-H
      Bends:
        BEND       b1   104.35555    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 19
      nshell = 8
      nprim  = 19
      name = "6-31G*"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 2.081394e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [   -0.0000000000     0.0000000000     0.3955783485]
             2     H [    0.7643523982     0.0000000000    -0.1977891742]
             3     H [   -0.7643523982    -0.0000000000    -0.1977891742]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 19
        nshell = 8
        nprim  = 19
        name = "6-31G*"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "h2omp2_mp211631gsc2vopt.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                        CPU Wall
mpqc:                                  2.60 2.75
  calc:                                2.40 2.56
    mp2-mem:                           2.36 2.51
      Laj:                             0.13 0.14
        make_gmat for Laj:             0.11 0.11
          gmat:                        0.11 0.11
      Pab and Wab:                     0.00 0.00
      Pkj and Wkj:                     0.05 0.05
        make_gmat for Wkj:             0.04 0.04
          gmat:                        0.04 0.04
      cphf:                            0.33 0.33
        gmat:                          0.28 0.28
      hcore contrib.:                  0.05 0.05
      mp2 passes:                      0.50 0.58
        1. q.b.t.:                     0.00 0.00
        2. q.b.t.:                     0.01 0.00
        3. q.t.:                       0.01 0.01
        3.qbt+4.qbt+non-sep contrib.:  0.22 0.28
        4. q.t.:                       0.00 0.00
        Pab and Wab:                   0.01 0.01
        Pkj and Wkj:                   0.00 0.00
        Waj and Laj:                   0.00 0.00
        compute ecorr:                 0.00 0.00
        divide (ia|jb)'s:              0.01 0.00
        erep+1.qt+2.qt:                0.24 0.26
      overlap contrib.:                0.02 0.01
      sep 2PDM contrib.:               0.17 0.22
      vector:                          0.66 0.68
        density:                       0.01 0.02
        evals:                         0.01 0.04
        extrap:                        0.06 0.06
        fock:                          0.44 0.44
          accum:                       0.00 0.00
          ao_gmat:                     0.10 0.15
            start thread:              0.10 0.13
            stop thread:               0.00 0.01
          init pmax:                   0.00 0.00
          local data:                  0.00 0.01
          setup:                       0.09 0.12
          sum:                         0.00 0.00
          symm:                        0.24 0.14
  input:                               0.20 0.19
    vector:                            0.05 0.04
      density:                         0.00 0.00
      evals:                           0.00 0.00
      extrap:                          0.01 0.01
      fock:                            0.02 0.02
        accum:                         0.00 0.00
        ao_gmat:                       0.01 0.01
          start thread:                0.01 0.00
          stop thread:                 0.00 0.00
        init pmax:                     0.00 0.00
        local data:                    0.00 0.00
        setup:                         0.01 0.01
        sum:                           0.00 0.00
        symm:                          0.00 0.01

  End Time: Sat Apr  6 13:36:00 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/h2omp2_mp211631gsc2vopt.qci0000644001335200001440000000064010250460744023347 0ustar  cljanssuserstest_symmetry:
c2v
test_basis:
6-31G*
method:
mp2
followed:

fzv:
1
fixed:

test_method:
mp2
frequencies:
no
label:
water mp2 test series
test_fzv:
0 1
socc:
auto
state:
1
optimize:
yes
docc:
auto
fzc:
1
molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

grid:
default
test_fzc:
0 1
test_calc:
energy opt
basis:
6-31G*
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosb3lyp6311gssc2v.in0000644001335200001440000000310510250460745024746 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "B3LYP"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosb3lyp6311gssc2v.out0000644001335200001440000002225110250460745025152 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:36:00 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 7.9958

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_ch2hsosb3lyp6311gssc2v
    restart_file  = hsosscf_ch2hsosb3lyp6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000034618336
  iter     1 energy =  -39.0631587024 delta = 7.18094e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001393676
  iter     2 energy =  -39.1415719680 delta = 1.97505e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001308948
  iter     3 energy =  -39.1448321862 delta = 3.95425e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000460742
  iter     4 energy =  -39.1453712002 delta = 1.39495e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000471600
  iter     5 energy =  -39.1454133816 delta = 4.17299e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000000922
  iter     6 energy =  -39.1454173109 delta = 1.28521e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000000871
  iter     7 energy =  -39.1454175597 delta = 3.41803e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000000931
  iter     8 energy =  -39.1454175879 delta = 1.24915e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000000927
  iter     9 energy =  -39.1454175887 delta = 2.25229e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000000930
  iter    10 energy =  -39.1454175888 delta = 5.87497e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000000929
  iter    11 energy =  -39.1454175888 delta = 1.51640e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000000929
  iter    12 energy =  -39.1454175888 delta = 3.99428e-08

  HOMO is     1  B1 =  -0.149349
  LUMO is     4  A1 =   0.064749

  total scf energy =  -39.1454175888

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000001216
  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0570361988
       2   H  -0.0000000000  -0.0160437063   0.0285180994
       3   H   0.0000000000   0.0160437063   0.0285180994

  Value of the MolecularEnergy:  -39.1454175888


  Gradient of the MolecularEnergy:
      1    0.0401712059
      2   -0.0545414808

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 8.807088e-09 (1.000000e-08) (computed)
      gradient_accuracy = 8.807088e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.180871  3.322938  2.853767  0.004166
        2    H    0.090435  0.908530  0.001035
        3    H    0.090435  0.908530  0.001035

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      nsocc = 2
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

    Functional:
      Standard Density Functional: B3LYP
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.1900000000000000
          Object of type VWN1LCFunctional
        +0.8100000000000001
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         32.60 44.70
  NAO:                         0.03  0.03
  calc:                       32.30 44.40
    compute gradient:         11.96 14.64
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  11.92 14.60
        grad:                 11.92 14.60
          integrate:          11.45 14.12
          two-body:            0.19  0.21
    vector:                   20.34 29.76
      density:                 0.02  0.01
      evals:                   0.04  0.02
      extrap:                  0.05  0.03
      fock:                   19.94 29.40
        integrate:            19.43 28.83
        start thread:          0.11  0.13
        stop thread:           0.00  0.01
  input:                       0.27  0.27
    vector:                    0.09  0.09
      density:                 0.01  0.00
      evals:                   0.00  0.01
      extrap:                  0.01  0.01
      fock:                    0.06  0.05
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 13:36:44 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosb3lyp6311gssc2v.qci0000644001335200001440000000146710250460745025125 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsosb3lyp
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  ch2
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosb3lypsto3gc2v.in0000644001335200001440000000310310250460745024674 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "B3LYP"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosb3lypsto3gc2v.out0000644001335200001440000002112410250460745025100 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:36:44 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     1     2
  Maximum orthogonalization residual = 1.94235
  Minimum orthogonalization residual = 0.275215
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_ch2hsosb3lypsto3gc2v
    restart_file  = hsosscf_ch2hsosb3lypsto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000113103054
  iter     1 energy =  -38.6334301643 delta = 5.75406e-01
  Total integration points = 11317
  Integrated electron density error = -0.000001659437
  iter     2 energy =  -38.6344717291 delta = 1.02470e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001660835
  iter     3 energy =  -38.6344993546 delta = 2.64625e-03
  Total integration points = 46071
  Integrated electron density error = -0.000000056670
  iter     4 energy =  -38.6345034795 delta = 4.28352e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000056673
  iter     5 energy =  -38.6345035702 delta = 1.24515e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000056579
  iter     6 energy =  -38.6345035728 delta = 2.24941e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056579
  iter     7 energy =  -38.6345035729 delta = 4.55765e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056577
  iter     8 energy =  -38.6345035729 delta = 7.88280e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056577
  iter     9 energy =  -38.6345035729 delta = 1.70364e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056576
  iter    10 energy =  -38.6345035729 delta = 3.80693e-08

  HOMO is     1  B1 =  -0.034148
  LUMO is     2  B2 =   0.446807

  total scf energy =  -38.6345035729

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = -0.000000056640
  Total Gradient:
       1   C  -0.0000000000  -0.0000000000  -0.0480607649
       2   H   0.0000000000  -0.0246963576   0.0240303825
       3   H   0.0000000000   0.0246963576   0.0240303825

  Value of the MolecularEnergy:  -38.6345035729


  Gradient of the MolecularEnergy:
      1    0.0304913291
      2   -0.0648107381

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 9.174869e-09 (1.000000e-08) (computed)
      gradient_accuracy = 9.174869e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    C    0.048583  3.272143  2.679273
        2    H   -0.024292  1.024292
        3    H   -0.024292  1.024292

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      nsocc = 2
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

    Functional:
      Standard Density Functional: B3LYP
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.1900000000000000
          Object of type VWN1LCFunctional
        +0.8100000000000001
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         6.31 7.71
  NAO:                        0.01 0.01
  calc:                       6.07 7.47
    compute gradient:         1.58 1.89
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  1.57 1.88
        grad:                 1.57 1.88
          integrate:          1.39 1.70
          two-body:           0.03 0.03
    vector:                   4.49 5.58
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.02 0.02
      fock:                   4.31 5.39
        integrate:            4.22 5.28
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.23 0.23
    vector:                   0.08 0.09
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.02 0.01
      fock:                   0.04 0.05
        start thread:         0.01 0.00
        stop thread:          0.00 0.00

  End Time: Sat Apr  6 13:36:52 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosb3lypsto3gc2v.qci0000644001335200001440000000146510250460745025053 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsosb3lyp
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  ch2
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosb3p866311gssc2v.in0000644001335200001440000000310510250460745024557 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "B3P86"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosb3p866311gssc2v.out0000644001335200001440000002250310250460745024763 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:36:52 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 7.9958

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_ch2hsosb3p866311gssc2v
    restart_file  = hsosscf_ch2hsosb3p866311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000034618336
  iter     1 energy =  -39.2077349454 delta = 7.18094e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001210917
  iter     2 energy =  -39.2823354642 delta = 1.87709e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001133555
  iter     3 energy =  -39.2858432826 delta = 3.99733e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000444210
  iter     4 energy =  -39.2863313494 delta = 1.38650e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000453511
  iter     5 energy =  -39.2863782904 delta = 4.31046e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000000153
  iter     6 energy =  -39.2863824546 delta = 1.30339e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000000201
  iter     7 energy =  -39.2863827619 delta = 3.85375e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000000215
  iter     8 energy =  -39.2863827902 delta = 1.31445e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000000152
  iter     9 energy =  -39.2863827910 delta = 2.64929e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000000152
  iter    10 energy =  -39.2863827911 delta = 6.97406e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000000154
  iter    11 energy =  -39.2863827911 delta = 2.25171e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000000154
  iter    12 energy =  -39.2863827911 delta = 6.50856e-08
  Total integration points = 46071
  Integrated electron density error = -0.000000000154
  iter    13 energy =  -39.2863827911 delta = 1.28316e-08

  HOMO is     1  B1 =  -0.167092
  LUMO is     4  A1 =   0.058145

  total scf energy =  -39.2863827911

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000000122
  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0574556644
       2   H  -0.0000000000  -0.0151707335   0.0287278322
       3   H   0.0000000000   0.0151707335   0.0287278322

  Value of the MolecularEnergy:  -39.2863827911


  Gradient of the MolecularEnergy:
      1    0.0407643883
      2   -0.0532712040

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.253405e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.253405e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.185661  3.318691  2.862759  0.004211
        2    H    0.092831  0.906149  0.001020
        3    H    0.092831  0.906149  0.001020

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      nsocc = 2
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

    Functional:
      Standard Density Functional: B3P86
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.8100000000000001
          Object of type P86CFunctional
        +1.0000000000000000
          Object of type VWN1LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         34.98 48.25
  NAO:                         0.03  0.03
  calc:                       34.67 47.95
    compute gradient:         11.97 14.70
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  11.93 14.65
        grad:                 11.93 14.65
          integrate:          11.46 14.16
          two-body:            0.19  0.21
    vector:                   22.70 33.25
      density:                 0.00  0.01
      evals:                   0.02  0.02
      extrap:                  0.03  0.04
      fock:                   22.34 32.89
        integrate:            21.72 32.28
        start thread:          0.15  0.14
        stop thread:           0.00  0.01
  input:                       0.27  0.27
    vector:                    0.09  0.09
      density:                 0.02  0.00
      evals:                   0.00  0.01
      extrap:                  0.01  0.01
      fock:                    0.06  0.06
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 13:37:40 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosb3p866311gssc2v.qci0000644001335200001440000000146710250460745024736 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsosb3p86
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  ch2
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosb3p86sto3gc2v.in0000644001335200001440000000310310250460745024505 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "B3P86"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosb3p86sto3gc2v.out0000644001335200001440000002112410250460745024711 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:37:41 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     1     2
  Maximum orthogonalization residual = 1.94235
  Minimum orthogonalization residual = 0.275215
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_ch2hsosb3p86sto3gc2v
    restart_file  = hsosscf_ch2hsosb3p86sto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000113103054
  iter     1 energy =  -38.7800424137 delta = 5.75406e-01
  Total integration points = 11317
  Integrated electron density error = -0.000001649890
  iter     2 energy =  -38.7809610968 delta = 1.07644e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001651145
  iter     3 energy =  -38.7809859407 delta = 2.57292e-03
  Total integration points = 46071
  Integrated electron density error = -0.000000056567
  iter     4 energy =  -38.7809901494 delta = 3.73284e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000056569
  iter     5 energy =  -38.7809902164 delta = 1.01790e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000056474
  iter     6 energy =  -38.7809902182 delta = 1.79051e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056474
  iter     7 energy =  -38.7809902183 delta = 3.13892e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056473
  iter     8 energy =  -38.7809902183 delta = 6.51094e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056473
  iter     9 energy =  -38.7809902183 delta = 1.14755e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056473
  iter    10 energy =  -38.7809902183 delta = 2.32300e-08

  HOMO is     1  B1 =  -0.050553
  LUMO is     2  B2 =   0.429358

  total scf energy =  -38.7809902183

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = -0.000000056537
  Total Gradient:
       1   C  -0.0000000000  -0.0000000000  -0.0504906177
       2   H   0.0000000000  -0.0226823378   0.0252453088
       3   H   0.0000000000   0.0226823378   0.0252453088

  Value of the MolecularEnergy:  -38.7809902183


  Gradient of the MolecularEnergy:
      1    0.0330132038
      2   -0.0625845907

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.678201e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.678201e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    C    0.042698  3.267530  2.689771
        2    H   -0.021349  1.021349
        3    H   -0.021349  1.021349

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      nsocc = 2
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

    Functional:
      Standard Density Functional: B3P86
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.8100000000000001
          Object of type P86CFunctional
        +1.0000000000000000
          Object of type VWN1LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         6.44 7.81
  NAO:                        0.01 0.01
  calc:                       6.22 7.57
    compute gradient:         1.58 1.90
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  1.57 1.89
        grad:                 1.57 1.89
          integrate:          1.39 1.71
          two-body:           0.02 0.03
    vector:                   4.63 5.67
      density:                0.02 0.00
      evals:                  0.02 0.01
      extrap:                 0.01 0.02
      fock:                   4.42 5.47
        integrate:            4.32 5.36
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.21 0.23
    vector:                   0.07 0.09
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.05 0.05
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sat Apr  6 13:37:48 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosb3p86sto3gc2v.qci0000644001335200001440000000146510250460745024664 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsosb3p86
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  ch2
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosb3pw916311gssc2v.in0000644001335200001440000000310610250460745024743 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "B3PW91"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosb3pw916311gssc2v.out0000644001335200001440000002250710250460745025152 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:37:48 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 7.9958

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_ch2hsosb3pw916311gssc2v
    restart_file  = hsosscf_ch2hsosb3pw916311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000034618336
  iter     1 energy =  -39.0533823519 delta = 7.18094e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001252078
  iter     2 energy =  -39.1270343027 delta = 1.87093e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001157999
  iter     3 energy =  -39.1303967595 delta = 3.86303e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000451022
  iter     4 energy =  -39.1308933223 delta = 1.36461e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000460625
  iter     5 energy =  -39.1309388516 delta = 4.28811e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000000084
  iter     6 energy =  -39.1309431572 delta = 1.29493e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000000133
  iter     7 energy =  -39.1309434503 delta = 3.82354e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000000087
  iter     8 energy =  -39.1309434767 delta = 1.27994e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000000090
  iter     9 energy =  -39.1309434777 delta = 2.64929e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000000087
  iter    10 energy =  -39.1309434777 delta = 6.83441e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000000087
  iter    11 energy =  -39.1309434777 delta = 2.38650e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000000087
  iter    12 energy =  -39.1309434777 delta = 6.67815e-08
  Total integration points = 46071
  Integrated electron density error = -0.000000000087
  iter    13 energy =  -39.1309434777 delta = 1.47697e-08

  HOMO is     1  B1 =  -0.145212
  LUMO is     4  A1 =   0.077176

  total scf energy =  -39.1309434777

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000000213
  Total Gradient:
       1   C   0.0000000002  -0.0000000004  -0.0568479481
       2   H  -0.0000000004  -0.0154439269   0.0284239737
       3   H   0.0000000001   0.0154439273   0.0284239744

  Value of the MolecularEnergy:  -39.1309434777


  Gradient of the MolecularEnergy:
      1    0.0402029201
      2   -0.0534391676

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 3.953614e-09 (1.000000e-08) (computed)
      gradient_accuracy = 3.953614e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.181568  3.316179  2.861247  0.004141
        2    H    0.090784  0.908194  0.001022
        3    H    0.090784  0.908194  0.001022

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      nsocc = 2
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

    Functional:
      Standard Density Functional: B3PW91
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.8100000000000001
          Object of type PW91CFunctional
        +0.1900000000000000
          Object of type PW92LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         40.55 54.91
  NAO:                         0.03  0.03
  calc:                       40.26 54.61
    compute gradient:         12.50 15.34
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  12.46 15.29
        grad:                 12.46 15.29
          integrate:          11.99 14.80
          two-body:            0.19  0.21
    vector:                   27.76 39.27
      density:                 0.00  0.01
      evals:                   0.01  0.02
      extrap:                  0.04  0.04
      fock:                   27.43 38.91
        integrate:            26.81 38.30
        start thread:          0.15  0.14
        stop thread:           0.00  0.01
  input:                       0.26  0.26
    vector:                    0.09  0.09
      density:                 0.00  0.00
      evals:                   0.00  0.01
      extrap:                  0.03  0.01
      fock:                    0.05  0.05
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 13:38:43 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosb3pw916311gssc2v.qci0000644001335200001440000000147010250460745025113 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsosb3pw91
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  ch2
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosb3pw91sto3gc2v.in0000644001335200001440000000310410250460745024671 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "B3PW91"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosb3pw91sto3gc2v.out0000644001335200001440000002122010250460745025071 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:38:43 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     1     2
  Maximum orthogonalization residual = 1.94235
  Minimum orthogonalization residual = 0.275215
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_ch2hsosb3pw91sto3gc2v
    restart_file  = hsosscf_ch2hsosb3pw91sto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000113103054
  iter     1 energy =  -38.6251494777 delta = 5.75406e-01
  Total integration points = 11317
  Integrated electron density error = -0.000001650228
  iter     2 energy =  -38.6260213125 delta = 1.02248e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001651405
  iter     3 energy =  -38.6260434700 delta = 2.44557e-03
  Total integration points = 46071
  Integrated electron density error = -0.000000056571
  iter     4 energy =  -38.6260475797 delta = 3.59982e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000056574
  iter     5 energy =  -38.6260476418 delta = 9.66268e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056469
  iter     6 energy =  -38.6260476435 delta = 1.70849e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056469
  iter     7 energy =  -38.6260476436 delta = 3.01710e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056468
  iter     8 energy =  -38.6260476436 delta = 6.30090e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056468
  iter     9 energy =  -38.6260476436 delta = 1.11577e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056468
  iter    10 energy =  -38.6260476436 delta = 2.30836e-08

  HOMO is     1  B1 =  -0.030196
  LUMO is     2  B2 =   0.449494

  total scf energy =  -38.6260476436

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = -0.000000056532
  Total Gradient:
       1   C  -0.0000000004   0.0000000036  -0.0496860878
       2   H  -0.0000000022  -0.0231132701   0.0248430457
       3   H   0.0000000026   0.0231132665   0.0248430420

  Value of the MolecularEnergy:  -38.6260476436


  Gradient of the MolecularEnergy:
      1    0.0322490893
      2   -0.0629237688

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.645688e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.645688e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    C    0.044550  3.265465  2.689986
        2    H   -0.022275  1.022275
        3    H   -0.022275  1.022275

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      nsocc = 2
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

    Functional:
      Standard Density Functional: B3PW91
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.8100000000000001
          Object of type PW91CFunctional
        +0.1900000000000000
          Object of type PW92LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         10.84 12.95
  NAO:                         0.01  0.01
  calc:                       10.59 12.71
    compute gradient:          2.12  2.53
      nuc rep:                 0.00  0.00
      one electron gradient:   0.00  0.01
      overlap gradient:        0.01  0.00
      two electron gradient:   2.11  2.52
        grad:                  2.11  2.52
          integrate:           1.93  2.33
          two-body:            0.03  0.03
    vector:                    8.47 10.19
      density:                 0.00  0.00
      evals:                   0.01  0.01
      extrap:                  0.02  0.02
      fock:                    8.28  9.99
        integrate:             8.16  9.88
        start thread:          0.01  0.00
        stop thread:           0.00  0.00
  input:                       0.24  0.23
    vector:                    0.11  0.09
      density:                 0.01  0.00
      evals:                   0.00  0.01
      extrap:                  0.01  0.01
      fock:                    0.06  0.06
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 13:38:56 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosb3pw91sto3gc2v.qci0000644001335200001440000000146610250460745025050 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsosb3pw91
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  ch2
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosblyp6311gssc2v.in0000644001335200001440000000310410250460745024662 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "BLYP"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosblyp6311gssc2v.out0000644001335200001440000002236210250460745025072 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:38:56 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 7.9958

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_ch2hsosblyp6311gssc2v
    restart_file  = hsosscf_ch2hsosblyp6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000034618336
  iter     1 energy =  -39.0343627305 delta = 7.18094e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001632474
  iter     2 energy =  -39.1168421947 delta = 2.10721e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001459594
  iter     3 energy =  -39.1194331776 delta = 4.26297e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000472339
  iter     4 energy =  -39.1202016728 delta = 1.63499e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000479958
  iter     5 energy =  -39.1202246631 delta = 3.54929e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000001553
  iter     6 energy =  -39.1202282696 delta = 1.20850e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000001506
  iter     7 energy =  -39.1202284295 delta = 2.68700e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000001568
  iter     8 energy =  -39.1202284588 delta = 1.06493e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000001564
  iter     9 energy =  -39.1202284608 delta = 2.88710e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000001562
  iter    10 energy =  -39.1202284609 delta = 7.92712e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001562
  iter    11 energy =  -39.1202284609 delta = 2.32538e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001562
  iter    12 energy =  -39.1202284609 delta = 6.68653e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000001562
  iter    13 energy =  -39.1202284609 delta = 2.05468e-08

  HOMO is     1  B1 =  -0.143135
  LUMO is     4  A1 =   0.046160

  total scf energy =  -39.1202284609

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000001711
  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0503070716
       2   H  -0.0000000000  -0.0192859274   0.0251535358
       3   H  -0.0000000000   0.0192859274   0.0251535358

  Value of the MolecularEnergy:  -39.1202284609


  Gradient of the MolecularEnergy:
      1    0.0338889139
      2   -0.0567676477

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.949050e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.949050e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.182177  3.328103  2.850327  0.003747
        2    H    0.091088  0.907915  0.000996
        3    H    0.091088  0.907915  0.000996

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      nsocc = 2
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

    Functional:
      Standard Density Functional: BLYP
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         33.60 46.77
  NAO:                         0.03  0.03
  calc:                       33.30 46.47
    compute gradient:         11.85 14.55
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  11.81 14.51
        grad:                 11.81 14.51
          integrate:          11.34 14.02
          two-body:            0.19  0.21
    vector:                   21.45 31.92
      density:                 0.02  0.01
      evals:                   0.02  0.02
      extrap:                  0.06  0.04
      fock:                   21.03 31.55
        integrate:            20.45 30.94
        start thread:          0.16  0.14
        stop thread:           0.00  0.01
  input:                       0.26  0.27
    vector:                    0.09  0.09
      density:                 0.01  0.00
      evals:                   0.01  0.01
      extrap:                  0.00  0.01
      fock:                    0.05  0.05
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 13:39:43 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosblyp6311gssc2v.qci0000644001335200001440000000146610250460745025041 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsosblyp
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  ch2
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosblypsto3gc2v.in0000644001335200001440000000310210250460745024610 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "BLYP"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosblypsto3gc2v.out0000644001335200001440000002123610250460745025021 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:39:43 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     1     2
  Maximum orthogonalization residual = 1.94235
  Minimum orthogonalization residual = 0.275215
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_ch2hsosblypsto3gc2v
    restart_file  = hsosscf_ch2hsosblypsto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000113103054
  iter     1 energy =  -38.6017232223 delta = 5.75406e-01
  Total integration points = 11317
  Integrated electron density error = -0.000001662633
  iter     2 energy =  -38.6029909688 delta = 1.15325e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001664093
  iter     3 energy =  -38.6030351282 delta = 3.98802e-03
  Total integration points = 46071
  Integrated electron density error = -0.000000056658
  iter     4 energy =  -38.6030430691 delta = 7.22556e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000056658
  iter     5 energy =  -38.6030432530 delta = 1.36163e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000056634
  iter     6 energy =  -38.6030432618 delta = 3.02492e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056634
  iter     7 energy =  -38.6030432623 delta = 7.25016e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056631
  iter     8 energy =  -38.6030432623 delta = 1.73759e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056631
  iter     9 energy =  -38.6030432623 delta = 4.32913e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056631
  iter    10 energy =  -38.6030432623 delta = 1.06429e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056631
  iter    11 energy =  -38.6030432623 delta = 2.70477e-08

  HOMO is     1  B1 =  -0.024956
  LUMO is     2  B2 =   0.398374

  total scf energy =  -38.6030432623

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = -0.000000056693
  Total Gradient:
       1   C  -0.0000000000  -0.0000000000  -0.0390026224
       2   H   0.0000000000  -0.0290827986   0.0195013112
       3   H   0.0000000000   0.0290827986   0.0195013112

  Value of the MolecularEnergy:  -38.6030432623


  Gradient of the MolecularEnergy:
      1    0.0220280487
      2   -0.0678446033

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.741952e-09 (1.000000e-08) (computed)
      gradient_accuracy = 6.741952e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    C    0.050093  3.276723  2.673184
        2    H   -0.025047  1.025047
        3    H   -0.025047  1.025047

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      nsocc = 2
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

    Functional:
      Standard Density Functional: BLYP
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         5.85 7.21
  NAO:                        0.00 0.01
  calc:                       5.60 6.96
    compute gradient:         1.47 1.75
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  1.46 1.74
        grad:                 1.46 1.74
          integrate:          1.28 1.56
          two-body:           0.03 0.03
    vector:                   4.13 5.21
      density:                0.00 0.01
      evals:                  0.00 0.01
      extrap:                 0.02 0.02
      fock:                   3.95 5.01
        integrate:            3.84 4.89
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.24 0.23
    vector:                   0.10 0.09
      density:                0.01 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   0.07 0.06
        start thread:         0.01 0.00
        stop thread:          0.00 0.00

  End Time: Sat Apr  6 13:39:50 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosblypsto3gc2v.qci0000644001335200001440000000146410250460745024767 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsosblyp
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  ch2
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosbp866311gssc2v.in0000644001335200001440000000310410250460745024473 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "BP86"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosbp866311gssc2v.out0000644001335200001440000002247010250460745024703 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:39:50 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 7.9958

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_ch2hsosbp866311gssc2v
    restart_file  = hsosscf_ch2hsosbp866311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000034618336
  iter     1 energy =  -39.0573826286 delta = 7.18094e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001405593
  iter     2 energy =  -39.1357066524 delta = 1.99917e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001244577
  iter     3 energy =  -39.1386285912 delta = 4.31817e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000444355
  iter     4 energy =  -39.1392941299 delta = 1.62877e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000451231
  iter     5 energy =  -39.1393246226 delta = 3.72483e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000000271
  iter     6 energy =  -39.1393284100 delta = 1.27949e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000000225
  iter     7 energy =  -39.1393286232 delta = 3.09165e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000000211
  iter     8 energy =  -39.1393286662 delta = 1.29299e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000000279
  iter     9 energy =  -39.1393286688 delta = 3.27744e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000000278
  iter    10 energy =  -39.1393286689 delta = 8.29256e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000000276
  iter    11 energy =  -39.1393286689 delta = 2.54315e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000000276
  iter    12 energy =  -39.1393286689 delta = 6.92900e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000000276
  iter    13 energy =  -39.1393286689 delta = 2.07758e-08

  HOMO is     1  B1 =  -0.147991
  LUMO is     4  A1 =   0.051732

  total scf energy =  -39.1393286689

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000000537
  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0488868815
       2   H  -0.0000000000  -0.0194623236   0.0244434408
       3   H   0.0000000000   0.0194623236   0.0244434408

  Value of the MolecularEnergy:  -39.1393286689


  Gradient of the MolecularEnergy:
      1    0.0327156277
      2   -0.0563808773

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.718553e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.718553e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.188734  3.323360  2.861582  0.003792
        2    H    0.094367  0.904650  0.000983
        3    H    0.094367  0.904650  0.000983

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      nsocc = 2
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

    Functional:
      Standard Density Functional: BP86
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type P86CFunctional
        +1.0000000000000000
          Object of type PZ81LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         34.57 47.89
  NAO:                         0.03  0.03
  calc:                       34.27 47.59
    compute gradient:         11.93 14.65
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  11.89 14.61
        grad:                 11.89 14.61
          integrate:          11.42 14.12
          two-body:            0.19  0.21
    vector:                   22.33 32.93
      density:                 0.00  0.01
      evals:                   0.03  0.02
      extrap:                  0.02  0.04
      fock:                   21.97 32.57
        integrate:            21.38 31.96
        start thread:          0.14  0.14
        stop thread:           0.00  0.01
  input:                       0.27  0.26
    vector:                    0.09  0.09
      density:                 0.00  0.00
      evals:                   0.01  0.01
      extrap:                  0.01  0.01
      fock:                    0.06  0.05
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 13:40:38 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosbp866311gssc2v.qci0000644001335200001440000000146610250460745024652 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsosbp86
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  ch2
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosbp86sto3gc2v.in0000644001335200001440000000310210250460745024421 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "BP86"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosbp86sto3gc2v.out0000644001335200001440000002134410250460745024632 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:40:38 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     1     2
  Maximum orthogonalization residual = 1.94235
  Minimum orthogonalization residual = 0.275215
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_ch2hsosbp86sto3gc2v
    restart_file  = hsosscf_ch2hsosbp86sto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000113103054
  iter     1 energy =  -38.6272466428 delta = 5.75406e-01
  Total integration points = 11317
  Integrated electron density error = -0.000001651590
  iter     2 energy =  -38.6283050724 delta = 1.17785e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001653822
  iter     3 energy =  -38.6283520497 delta = 4.04861e-03
  Total integration points = 46071
  Integrated electron density error = -0.000000056520
  iter     4 energy =  -38.6283610271 delta = 6.81007e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000056519
  iter     5 energy =  -38.6283612377 delta = 1.45752e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000056521
  iter     6 energy =  -38.6283612483 delta = 3.31213e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056520
  iter     7 energy =  -38.6283612489 delta = 8.28789e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056517
  iter     8 energy =  -38.6283612489 delta = 2.07429e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056517
  iter     9 energy =  -38.6283612489 delta = 5.32143e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056517
  iter    10 energy =  -38.6283612489 delta = 1.33508e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056517
  iter    11 energy =  -38.6283612489 delta = 3.44291e-08

  HOMO is     1  B1 =  -0.026152
  LUMO is     2  B2 =   0.396276

  total scf energy =  -38.6283612489

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = -0.000000056580
  Total Gradient:
       1   C  -0.0000000000  -0.0000000000  -0.0407733333
       2   H   0.0000000000  -0.0275059158   0.0203866667
       3   H   0.0000000000   0.0275059158   0.0203866667

  Value of the MolecularEnergy:  -38.6283612489


  Gradient of the MolecularEnergy:
      1    0.0238986303
      2   -0.0660381540

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 8.932211e-09 (1.000000e-08) (computed)
      gradient_accuracy = 8.932211e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    C    0.044522  3.270914  2.684564
        2    H   -0.022261  1.022261
        3    H   -0.022261  1.022261

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      nsocc = 2
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

    Functional:
      Standard Density Functional: BP86
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type P86CFunctional
        +1.0000000000000000
          Object of type PZ81LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         6.75 8.16
  NAO:                        0.00 0.01
  calc:                       6.50 7.91
    compute gradient:         1.56 1.85
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  1.55 1.84
        grad:                 1.55 1.84
          integrate:          1.37 1.66
          two-body:           0.02 0.03
    vector:                   4.94 6.06
      density:                0.00 0.01
      evals:                  0.02 0.01
      extrap:                 0.01 0.02
      fock:                   4.75 5.86
        integrate:            4.64 5.74
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.23 0.23
    vector:                   0.08 0.09
      density:                0.01 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   0.05 0.06
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sat Apr  6 13:40:46 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosbp86sto3gc2v.qci0000644001335200001440000000146410250460745024600 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsosbp86
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  ch2
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosbpw916311gssc2v.in0000644001335200001440000000310510250460745024657 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "BPW91"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosbpw916311gssc2v.out0000644001335200001440000002236610250460745025072 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:40:46 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 7.9958

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_ch2hsosbpw916311gssc2v
    restart_file  = hsosscf_ch2hsosbpw916311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000034618336
  iter     1 energy =  -39.0581825625 delta = 7.18094e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001418351
  iter     2 energy =  -39.1341405725 delta = 1.96134e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001249790
  iter     3 energy =  -39.1368776573 delta = 4.05416e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000456429
  iter     4 energy =  -39.1375122803 delta = 1.55150e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000463338
  iter     5 energy =  -39.1375403245 delta = 3.59192e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000000263
  iter     6 energy =  -39.1375446893 delta = 1.23557e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000000218
  iter     7 energy =  -39.1375449073 delta = 3.15538e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000000203
  iter     8 energy =  -39.1375449450 delta = 1.25539e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000000265
  iter     9 energy =  -39.1375449472 delta = 3.16747e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000000264
  iter    10 energy =  -39.1375449473 delta = 9.86862e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000000264
  iter    11 energy =  -39.1375449473 delta = 3.22966e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000000262
  iter    12 energy =  -39.1375449473 delta = 9.45268e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000000262
  iter    13 energy =  -39.1375449473 delta = 2.28979e-08

  HOMO is     1  B1 =  -0.141916
  LUMO is     4  A1 =   0.057596

  total scf energy =  -39.1375449473

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000000556
  Total Gradient:
       1   C   0.0000000003  -0.0000000005  -0.0506188173
       2   H  -0.0000000005  -0.0181950942   0.0253094083
       3   H   0.0000000002   0.0181950947   0.0253094090

  Value of the MolecularEnergy:  -39.1375449473


  Gradient of the MolecularEnergy:
      1    0.0344625828
      2   -0.0550780179

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 9.072275e-09 (1.000000e-08) (computed)
      gradient_accuracy = 9.072275e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.183236  3.319096  2.860410  0.003730
        2    H    0.091618  0.907398  0.000984
        3    H    0.091618  0.907398  0.000984

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      nsocc = 2
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

    Functional:
      Standard Density Functional: BPW91
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type PW91CFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         39.22 53.07
  NAO:                         0.03  0.03
  calc:                       38.92 52.77
    compute gradient:         12.49 15.17
      nuc rep:                 0.00  0.00
      one electron gradient:   0.02  0.03
      overlap gradient:        0.02  0.01
      two electron gradient:  12.45 15.13
        grad:                 12.45 15.13
          integrate:          11.98 14.64
          two-body:            0.19  0.21
    vector:                   26.43 37.60
      density:                 0.01  0.01
      evals:                   0.00  0.02
      extrap:                  0.05  0.04
      fock:                   26.08 37.24
        integrate:            25.50 36.62
        start thread:          0.13  0.14
        stop thread:           0.01  0.01
  input:                       0.26  0.27
    vector:                    0.08  0.09
      density:                 0.01  0.00
      evals:                   0.00  0.01
      extrap:                  0.01  0.01
      fock:                    0.05  0.06
        start thread:          0.01  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 13:41:40 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosbpw916311gssc2v.qci0000644001335200001440000000146710250460745025036 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsosbpw91
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  ch2
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosbpw91sto3gc2v.in0000644001335200001440000000310310250460745024605 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "BPW91"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosbpw91sto3gc2v.out0000644001335200001440000002133210250460745025012 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:41:40 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     1     2
  Maximum orthogonalization residual = 1.94235
  Minimum orthogonalization residual = 0.275215
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_ch2hsosbpw91sto3gc2v
    restart_file  = hsosscf_ch2hsosbpw91sto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000113103054
  iter     1 energy =  -38.6273879680 delta = 5.75406e-01
  Total integration points = 11317
  Integrated electron density error = -0.000001649328
  iter     2 energy =  -38.6283785378 delta = 1.13149e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001651656
  iter     3 energy =  -38.6284208538 delta = 3.86025e-03
  Total integration points = 46071
  Integrated electron density error = -0.000000056495
  iter     4 energy =  -38.6284285876 delta = 6.52154e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000056494
  iter     5 energy =  -38.6284287881 delta = 1.42426e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000056488
  iter     6 energy =  -38.6284287982 delta = 3.26042e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056488
  iter     7 energy =  -38.6284287989 delta = 8.24959e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056485
  iter     8 energy =  -38.6284287989 delta = 2.07784e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056485
  iter     9 energy =  -38.6284287989 delta = 5.36700e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056485
  iter    10 energy =  -38.6284287989 delta = 1.34798e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056485
  iter    11 energy =  -38.6284287989 delta = 3.48384e-08

  HOMO is     1  B1 =  -0.024311
  LUMO is     2  B2 =   0.397239

  total scf energy =  -38.6284287989

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = -0.000000056548
  Total Gradient:
       1   C  -0.0000000005   0.0000000045  -0.0413122096
       2   H  -0.0000000027  -0.0268814842   0.0206561071
       3   H   0.0000000032   0.0268814798   0.0206561025

  Value of the MolecularEnergy:  -38.6284287989


  Gradient of the MolecularEnergy:
      1    0.0245113303
      2   -0.0652446073

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 9.087005e-09 (1.000000e-08) (computed)
      gradient_accuracy = 9.087005e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    C    0.044990  3.267648  2.687362
        2    H   -0.022495  1.022495
        3    H   -0.022495  1.022495

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      nsocc = 2
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

    Functional:
      Standard Density Functional: BPW91
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type PW91CFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         10.62 12.76
  NAO:                         0.01  0.01
  calc:                       10.39 12.52
    compute gradient:          1.98  2.36
      nuc rep:                 0.00  0.00
      one electron gradient:   0.01  0.01
      overlap gradient:        0.00  0.00
      two electron gradient:   1.97  2.35
        grad:                  1.97  2.35
          integrate:           1.79  2.17
          two-body:            0.03  0.03
    vector:                    8.41 10.16
      density:                 0.00  0.01
      evals:                   0.02  0.01
      extrap:                  0.00  0.02
      fock:                    8.22  9.96
        integrate:             8.10  9.84
        start thread:          0.00  0.00
        stop thread:           0.00  0.00
  input:                       0.22  0.23
    vector:                    0.07  0.09
      density:                 0.00  0.00
      evals:                   0.01  0.01
      extrap:                  0.01  0.01
      fock:                    0.05  0.05
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 13:41:52 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosbpw91sto3gc2v.qci0000644001335200001440000000146510250460745024764 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsosbpw91
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  ch2
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsoshf6311gssc2v.in0000644001335200001440000000272610250460745024322 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsoshf6311gssc2v.out0000644001335200001440000001555510250460745024527 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:41:52 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 7.9958

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_ch2hsoshf6311gssc2v
    restart_file  = hsosscf_ch2hsoshf6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    6.0605491858

  iter     1 energy =  -38.8382607052 delta = 7.18094e-02
  iter     2 energy =  -38.9068437490 delta = 1.66394e-02
  iter     3 energy =  -38.9116477440 delta = 3.60591e-03
  iter     4 energy =  -38.9122675417 delta = 1.28951e-03
  iter     5 energy =  -38.9124039937 delta = 7.21310e-04
  iter     6 energy =  -38.9124129060 delta = 1.98223e-04
  iter     7 energy =  -38.9124134472 delta = 6.08712e-05
  iter     8 energy =  -38.9124134958 delta = 1.77139e-05
  iter     9 energy =  -38.9124135015 delta = 5.85094e-06
  iter    10 energy =  -38.9124135024 delta = 3.07326e-06
  iter    11 energy =  -38.9124135024 delta = 1.08501e-06
  iter    12 energy =  -38.9124135024 delta = 2.61109e-07
  iter    13 energy =  -38.9124135024 delta = 9.27811e-08
  iter    14 energy =  -38.9124135024 delta = 3.07395e-08

  HOMO is     1  B1 =  -0.107449
  LUMO is     4  A1 =   0.174298

  total scf energy =  -38.9124135024

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0695083449
       2   H  -0.0000000000  -0.0104907699   0.0347541724
       3   H  -0.0000000000   0.0104907699   0.0347541724

  Value of the MolecularEnergy:  -38.9124135024


  Gradient of the MolecularEnergy:
      1    0.0516780369
      2   -0.0511851234

  Function Parameters:
    value_accuracy    = 7.358347e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.358347e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8570000000     0.5960000000]
         3     H [   -0.0000000000    -0.8570000000     0.5960000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10402    1    2         C-H
      STRE       s2     1.10402    1    3         C-H
    Bends:
      BEND       b1   101.83746    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 30
    nshell = 13
    nprim  = 24
    name = "6-311G**"
  SCF Parameters:
    maxiter = 100
    density_reset_frequency = 10
    level_shift = 0.250000

  HSOSSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    nsocc = 2
    docc = [ 2 0 0 1 ]
    socc = [ 1 0 1 0 ]

                               CPU Wall
mpqc:                         0.96 1.02
  calc:                       0.70 0.76
    compute gradient:         0.22 0.25
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.01 0.01
      two electron gradient:  0.18 0.21
    vector:                   0.48 0.50
      density:                0.01 0.01
      evals:                  0.02 0.02
      extrap:                 0.03 0.03
      fock:                   0.40 0.42
        start thread:         0.15 0.15
        stop thread:          0.00 0.02
  input:                      0.26 0.26
    vector:                   0.09 0.09
      density:                0.00 0.00
      evals:                  0.02 0.01
      extrap:                 0.01 0.01
      fock:                   0.05 0.05
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sat Apr  6 13:41:53 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsoshf6311gssc2v.qci0000644001335200001440000000146410250460745024466 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsoshf
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  ch2
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsoshfb6311gssc2v.in0000644001335200001440000000310310250460745024452 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "HFB"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsoshfb6311gssc2v.out0000644001335200001440000002225310250460745024662 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:41:53 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 7.9958

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_ch2hsoshfb6311gssc2v
    restart_file  = hsosscf_ch2hsoshfb6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000034618336
  iter     1 energy =  -38.8225844660 delta = 7.18094e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001776397
  iter     2 energy =  -38.9030052032 delta = 2.16604e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001427328
  iter     3 energy =  -38.9058894505 delta = 5.19535e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000443288
  iter     4 energy =  -38.9070852115 delta = 1.89601e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000450095
  iter     5 energy =  -38.9071197088 delta = 4.51246e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000002163
  iter     6 energy =  -38.9071244195 delta = 1.47057e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000002111
  iter     7 energy =  -38.9071246347 delta = 3.15280e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000002192
  iter     8 energy =  -38.9071246665 delta = 1.10970e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000002188
  iter     9 energy =  -38.9071246702 delta = 3.77044e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000002185
  iter    10 energy =  -38.9071246704 delta = 9.68199e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000002184
  iter    11 energy =  -38.9071246704 delta = 2.95617e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000002184
  iter    12 energy =  -38.9071246704 delta = 8.60657e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000002184
  iter    13 energy =  -38.9071246704 delta = 2.89979e-08

  HOMO is     1  B1 =  -0.104518
  LUMO is     4  A1 =   0.070164

  total scf energy =  -38.9071246704

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000002590
  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0407665978
       2   H  -0.0000000000  -0.0235070237   0.0203832989
       3   H  -0.0000000000   0.0235070237   0.0203832989

  Value of the MolecularEnergy:  -38.9071246704


  Gradient of the MolecularEnergy:
      1    0.0250948371
      2   -0.0592902363

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 9.052459e-09 (1.000000e-08) (computed)
      gradient_accuracy = 9.052459e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.153398  3.293629  2.856080  0.003689
        2    H    0.076699  0.922420  0.000881
        3    H    0.076699  0.922420  0.000881

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      nsocc = 2
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

    Functional:
      Standard Density Functional: HFB
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         32.27 45.30
  NAO:                         0.03  0.03
  calc:                       31.97 44.97
    compute gradient:         11.73 14.47
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  11.69 14.43
        grad:                 11.69 14.43
          integrate:          11.22 13.94
          two-body:            0.19  0.21
    vector:                   20.24 30.50
      density:                 0.00  0.01
      evals:                   0.01  0.02
      extrap:                  0.08  0.04
      fock:                   19.86 30.14
        integrate:            19.33 29.52
        start thread:          0.13  0.14
        stop thread:           0.00  0.01
  input:                       0.27  0.30
    vector:                    0.09  0.12
      density:                 0.02  0.00
      evals:                   0.01  0.01
      extrap:                  0.02  0.01
      fock:                    0.03  0.06
        start thread:          0.01  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 13:42:39 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsoshfb6311gssc2v.qci0000644001335200001440000000146510250460745024631 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsoshfb
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  ch2
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsoshfbsto3gc2v.in0000644001335200001440000000310110250460745024400 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "HFB"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsoshfbsto3gc2v.out0000644001335200001440000002112710250460745024611 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:42:39 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     1     2
  Maximum orthogonalization residual = 1.94235
  Minimum orthogonalization residual = 0.275215
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_ch2hsoshfbsto3gc2v
    restart_file  = hsosscf_ch2hsoshfbsto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000113103054
  iter     1 energy =  -38.3900829771 delta = 5.75406e-01
  Total integration points = 24639
  Integrated electron density error = -0.000000895025
  iter     2 energy =  -38.3905637047 delta = 3.52309e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000895289
  iter     3 energy =  -38.3905658333 delta = 6.57640e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000056565
  iter     4 energy =  -38.3905660606 delta = 1.44127e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000056565
  iter     5 energy =  -38.3905660694 delta = 4.07788e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056524
  iter     6 energy =  -38.3905660698 delta = 8.80525e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056524
  iter     7 energy =  -38.3905660698 delta = 2.16821e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056524
  iter     8 energy =  -38.3905660698 delta = 5.51956e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056524
  iter     9 energy =  -38.3905660698 delta = 1.46035e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056523
  iter    10 energy =  -38.3905660698 delta = 3.93024e-08
  Total integration points = 46071
  Integrated electron density error = -0.000000056523
  iter    11 energy =  -38.3905660698 delta = 1.01298e-08

  HOMO is     1  B1 =   0.019727
  LUMO is     2  B2 =   0.433772

  total scf energy =  -38.3905660698

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = -0.000000056590
  Total Gradient:
       1   C  -0.0000000000  -0.0000000000  -0.0312721248
       2   H   0.0000000000  -0.0329168941   0.0156360624
       3   H   0.0000000000   0.0329168941   0.0156360624

  Value of the MolecularEnergy:  -38.3905660698


  Gradient of the MolecularEnergy:
      1    0.0147780112
      2   -0.0705865587

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 2.729177e-09 (1.000000e-08) (computed)
      gradient_accuracy = 2.729177e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    C    0.081494  3.244316  2.674190
        2    H   -0.040747  1.040747
        3    H   -0.040747  1.040747

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      nsocc = 2
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

    Functional:
      Standard Density Functional: HFB
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         4.96 6.15
  NAO:                        0.01 0.01
  calc:                       4.72 5.91
    compute gradient:         1.34 1.61
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  1.33 1.60
        grad:                 1.33 1.60
          integrate:          1.16 1.42
          two-body:           0.02 0.03
    vector:                   3.37 4.30
      density:                0.02 0.01
      evals:                  0.00 0.01
      extrap:                 0.02 0.02
      fock:                   3.17 4.10
        integrate:            3.02 3.98
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.23 0.23
    vector:                   0.08 0.09
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.02 0.01
      fock:                   0.05 0.05
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sat Apr  6 13:42:45 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsoshfbsto3gc2v.qci0000644001335200001440000000146310250460745024557 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsoshfb
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  ch2
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsoshfg966311gssc2v.in0000644001335200001440000000310510250460745024640 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "HFG96"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsoshfg966311gssc2v.out0000644001335200001440000002214610250460745025047 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:42:45 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 7.9958

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_ch2hsoshfg966311gssc2v
    restart_file  = hsosscf_ch2hsoshfg966311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000034618336
  iter     1 energy =  -38.8265468563 delta = 7.18094e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001501763
  iter     2 energy =  -38.9040998807 delta = 2.06612e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001257821
  iter     3 energy =  -38.9072427317 delta = 5.12243e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000431922
  iter     4 energy =  -38.9082491987 delta = 1.85470e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000440234
  iter     5 energy =  -38.9082812101 delta = 4.41608e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000001273
  iter     6 energy =  -38.9082859409 delta = 1.56465e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000001219
  iter     7 energy =  -38.9082862024 delta = 3.42465e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000001298
  iter     8 energy =  -38.9082862598 delta = 1.45587e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000001293
  iter     9 energy =  -38.9082862636 delta = 3.85883e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000001295
  iter    10 energy =  -38.9082862640 delta = 1.09380e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000001294
  iter    11 energy =  -38.9082862641 delta = 3.44693e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001294
  iter    12 energy =  -38.9082862641 delta = 9.53456e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000001294
  iter    13 energy =  -38.9082862641 delta = 2.78390e-08

  HOMO is     1  B1 =  -0.100723
  LUMO is     4  A1 =   0.086427

  total scf energy =  -38.9082862641

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000001614
  Total Gradient:
       1   C   0.0000000003   0.0000000001  -0.0411656031
       2   H  -0.0000000005  -0.0230017732   0.0205828017
       3   H   0.0000000002   0.0230017731   0.0205828014

  Value of the MolecularEnergy:  -38.9082862641


  Gradient of the MolecularEnergy:
      1    0.0255613929
      2   -0.0586303146

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 8.411970e-09 (1.000000e-08) (computed)
      gradient_accuracy = 8.411970e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.152341  3.289152  2.859584  0.003605
        2    H    0.076170  0.922980  0.000850
        3    H    0.076170  0.922980  0.000850

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      nsocc = 2
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

    Functional:
      Standard Density Functional: HFG96
      Sum of Functionals:
        +1.0000000000000000
          Object of type G96XFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         32.31 45.35
  NAO:                         0.04  0.03
  calc:                       32.01 45.05
    compute gradient:         11.72 14.38
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  11.68 14.34
        grad:                 11.68 14.34
          integrate:          11.21 13.85
          two-body:            0.19  0.21
    vector:                   20.29 30.67
      density:                 0.00  0.01
      evals:                   0.04  0.02
      extrap:                  0.02  0.04
      fock:                   19.94 30.31
        integrate:            19.32 29.69
        start thread:          0.14  0.14
        stop thread:           0.00  0.02
  input:                       0.26  0.27
    vector:                    0.08  0.09
      density:                 0.01  0.00
      evals:                   0.00  0.01
      extrap:                  0.02  0.01
      fock:                    0.04  0.05
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 13:43:30 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsoshfg966311gssc2v.qci0000644001335200001440000000146710250460745025017 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsoshfg96
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  ch2
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsoshfg96sto3gc2v.in0000644001335200001440000000310310250460745024566 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "HFG96"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsoshfg96sto3gc2v.out0000644001335200001440000002057710250460745025005 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:43:30 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     1     2
  Maximum orthogonalization residual = 1.94235
  Minimum orthogonalization residual = 0.275215
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_ch2hsoshfg96sto3gc2v
    restart_file  = hsosscf_ch2hsoshfg96sto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000113103054
  iter     1 energy =  -38.3948837097 delta = 5.75406e-01
  Total integration points = 24639
  Integrated electron density error = -0.000000891742
  iter     2 energy =  -38.3952617729 delta = 2.90237e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000892115
  iter     3 energy =  -38.3952631550 delta = 4.72356e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000056492
  iter     4 energy =  -38.3952624448 delta = 1.13223e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000056493
  iter     5 energy =  -38.3952624527 delta = 3.85417e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056472
  iter     6 energy =  -38.3952624533 delta = 8.06364e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056472
  iter     7 energy =  -38.3952624533 delta = 1.83992e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056472
  iter     8 energy =  -38.3952624533 delta = 4.72685e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056472
  iter     9 energy =  -38.3952624533 delta = 1.24118e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056471
  iter    10 energy =  -38.3952624533 delta = 3.30402e-08

  HOMO is     1  B1 =   0.021804
  LUMO is     2  B2 =   0.434026

  total scf energy =  -38.3952624533

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = -0.000000056538
  Total Gradient:
       1   C  -0.0000000009  -0.0000000002  -0.0314672079
       2   H   0.0000000003  -0.0324574259   0.0157336041
       3   H   0.0000000006   0.0324574261   0.0157336039

  Value of the MolecularEnergy:  -38.3952624533


  Gradient of the MolecularEnergy:
      1    0.0150699515
      2   -0.0699056001

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 8.891613e-09 (1.000000e-08) (computed)
      gradient_accuracy = 8.891613e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    C    0.081633  3.239808  2.678559
        2    H   -0.040817  1.040817
        3    H   -0.040817  1.040817

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      nsocc = 2
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

    Functional:
      Standard Density Functional: HFG96
      Sum of Functionals:
        +1.0000000000000000
          Object of type G96XFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         4.73 5.84
  NAO:                        0.00 0.01
  calc:                       4.49 5.60
    compute gradient:         1.37 1.63
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  1.36 1.62
        grad:                 1.36 1.62
          integrate:          1.17 1.43
          two-body:           0.03 0.03
    vector:                   3.12 3.97
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.04 0.02
      fock:                   2.90 3.77
        integrate:            2.83 3.66
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.23 0.23
    vector:                   0.09 0.09
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.06 0.05
        start thread:         0.01 0.00
        stop thread:          0.00 0.00

  End Time: Sat Apr  6 13:43:36 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsoshfg96sto3gc2v.qci0000644001335200001440000000146510250460745024745 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsoshfg96
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  ch2
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsoshfk6311gssc2v.in0000644001335200001440000000310310250460745024463 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "HFK"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsoshfk6311gssc2v.out0000644001335200001440000002226710250460745024700 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:43:36 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 7.9958

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_ch2hsoshfk6311gssc2v
    restart_file  = hsosscf_ch2hsoshfk6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000034618336
  iter     1 energy =  -38.8382607052 delta = 7.18094e-02
  Total integration points = 11317
  Integrated electron density error = -0.000000937502
  iter     2 energy =  -38.9068437490 delta = 1.66394e-02
  Total integration points = 11317
  Integrated electron density error = -0.000000921351
  iter     3 energy =  -38.9116477440 delta = 3.60591e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000419398
  iter     4 energy =  -38.9122675417 delta = 1.28951e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000439572
  iter     5 energy =  -38.9124039937 delta = 7.21310e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000443573
  iter     6 energy =  -38.9124129060 delta = 1.98223e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000000192
  iter     7 energy =  -38.9124134472 delta = 6.08712e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000000213
  iter     8 energy =  -38.9124134958 delta = 1.77139e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000000179
  iter     9 energy =  -38.9124135015 delta = 5.85094e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000000182
  iter    10 energy =  -38.9124135024 delta = 3.07326e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000000182
  iter    11 energy =  -38.9124135024 delta = 1.08501e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000000184
  iter    12 energy =  -38.9124135024 delta = 2.61109e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000000184
  iter    13 energy =  -38.9124135024 delta = 9.27811e-08
  Total integration points = 46071
  Integrated electron density error = -0.000000000184
  iter    14 energy =  -38.9124135024 delta = 3.07395e-08

  HOMO is     1  B1 =  -0.107449
  LUMO is     4  A1 =   0.174298

  total scf energy =  -38.9124135024

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000000026
  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0695083449
       2   H  -0.0000000000  -0.0104907699   0.0347541724
       3   H  -0.0000000000   0.0104907699   0.0347541724

  Value of the MolecularEnergy:  -38.9124135024


  Gradient of the MolecularEnergy:
      1    0.0516780369
      2   -0.0511851234

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 7.358347e-09 (1.000000e-08) (computed)
      gradient_accuracy = 7.358347e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.133356  3.276709  2.850502  0.006145
        2    H    0.066678  0.932113  0.001209
        3    H    0.066678  0.932113  0.001209

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      nsocc = 2
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

    Functional:
      Standard Density Functional: HFK
      Sum of Functionals:
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         10.70 11.65
  NAO:                         0.03  0.03
  calc:                       10.39 11.35
    compute gradient:          2.47  2.78
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:   2.43  2.74
        grad:                  2.43  2.74
          integrate:           1.95  2.25
          two-body:            0.20  0.21
    vector:                    7.92  8.57
      density:                 0.01  0.01
      evals:                   0.02  0.02
      extrap:                  0.06  0.04
      fock:                    7.54  8.20
        integrate:             6.93  7.55
        start thread:          0.15  0.15
        stop thread:           0.00  0.02
  input:                       0.27  0.27
    vector:                    0.09  0.09
      density:                 0.00  0.00
      evals:                   0.01  0.01
      extrap:                  0.02  0.01
      fock:                    0.06  0.05
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 13:43:48 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsoshfk6311gssc2v.qci0000644001335200001440000000146510250460745024642 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsoshfk
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  ch2
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsoshfksto3gc2v.in0000644001335200001440000000310110250460745024411 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "HFK"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsoshfksto3gc2v.out0000644001335200001440000001670310250460745024626 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:43:48 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     1     2
  Maximum orthogonalization residual = 1.94235
  Minimum orthogonalization residual = 0.275215
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_ch2hsoshfksto3gc2v
    restart_file  = hsosscf_ch2hsoshfksto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000113103054
  iter     1 energy =  -38.4176560765 delta = 5.75406e-01
  Total integration points = 46071
  Integrated electron density error = -0.000000056406
  iter     2 energy =  -38.4176560765 delta = 1.28569e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056406
  iter     3 energy =  -38.4176560765 delta = 5.51278e-08
  Total integration points = 46071
  Integrated electron density error = -0.000000056406
  iter     4 energy =  -38.4176560765 delta = 1.10047e-08

  HOMO is     1  B1 =   0.003112
  LUMO is     2  B2 =   0.704260

  total scf energy =  -38.4176560765

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = -0.000000056476
  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.0721878861
       2   H  -0.0000000000  -0.0137045994   0.0360939431
       3   H  -0.0000000000   0.0137045994   0.0360939431

  Value of the MolecularEnergy:  -38.4176560765


  Gradient of the MolecularEnergy:
      1    0.0528260964
      2   -0.0578967578

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 3.087213e-09 (1.000000e-08) (computed)
      gradient_accuracy = 3.087213e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    C    0.086795  3.230492  2.682713
        2    H   -0.043398  1.043398
        3    H   -0.043398  1.043398

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      nsocc = 2
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

    Functional:
      Standard Density Functional: HFK
      Sum of Functionals:
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         1.81 2.02
  NAO:                        0.01 0.01
  calc:                       1.57 1.78
    compute gradient:         0.77 0.89
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.76 0.88
        grad:                 0.76 0.88
          integrate:          0.57 0.69
          two-body:           0.02 0.03
    vector:                   0.80 0.89
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.62 0.72
        integrate:            0.60 0.67
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.23 0.23
    vector:                   0.10 0.09
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.02 0.01
      fock:                   0.06 0.05
        start thread:         0.02 0.00
        stop thread:          0.00 0.00

  End Time: Sat Apr  6 13:43:50 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsoshfksto3gc2v.qci0000644001335200001440000000146310250460745024570 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsoshfk
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  ch2
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsoshfs6311gssc2v.in0000644001335200001440000000310310250460745024473 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsoshfs6311gssc2v.out0000644001335200001440000002214310250460745024701 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:43:50 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 7.9958

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_ch2hsoshfs6311gssc2v
    restart_file  = hsosscf_ch2hsoshfs6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000034618336
  iter     1 energy =  -38.1786792996 delta = 7.18094e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001580137
  iter     2 energy =  -38.2725791854 delta = 2.30974e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001240881
  iter     3 energy =  -38.2758434289 delta = 5.24184e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000372558
  iter     4 energy =  -38.2768621253 delta = 1.97076e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000379864
  iter     5 energy =  -38.2768924370 delta = 3.97210e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000001521
  iter     6 energy =  -38.2768950580 delta = 1.08683e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000001474
  iter     7 energy =  -38.2768953274 delta = 3.02381e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000001460
  iter     8 energy =  -38.2768953892 delta = 1.38980e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000001527
  iter     9 energy =  -38.2768953924 delta = 3.42943e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000001525
  iter    10 energy =  -38.2768953926 delta = 9.41103e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001525
  iter    11 energy =  -38.2768953926 delta = 2.85071e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001525
  iter    12 energy =  -38.2768953926 delta = 8.52073e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000001525
  iter    13 energy =  -38.2768953926 delta = 2.71796e-08

  HOMO is     1  B1 =  -0.103820
  LUMO is     4  A1 =   0.077459

  total scf energy =  -38.2768953926

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000001963
  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0326916628
       2   H   0.0000000000  -0.0271463857   0.0163458314
       3   H  -0.0000000000   0.0271463857   0.0163458314

  Value of the MolecularEnergy:  -38.2768953926


  Gradient of the MolecularEnergy:
      1    0.0176316079
      2   -0.0615377881

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 9.378651e-09 (1.000000e-08) (computed)
      gradient_accuracy = 9.378651e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.207360  3.304301  2.899328  0.003731
        2    H    0.103680  0.895382  0.000938
        3    H    0.103680  0.895382  0.000938

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      nsocc = 2
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         10.33 11.25
  NAO:                         0.03  0.03
  calc:                       10.05 10.96
    compute gradient:          2.43  2.79
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:   2.39  2.75
        grad:                  2.39  2.75
          integrate:           1.94  2.26
          two-body:            0.18  0.21
    vector:                    7.61  8.17
      density:                 0.00  0.01
      evals:                   0.01  0.02
      extrap:                  0.05  0.04
      fock:                    7.25  7.81
        integrate:             6.68  7.19
        start thread:          0.13  0.14
        stop thread:           0.00  0.02
  input:                       0.25  0.27
    vector:                    0.08  0.09
      density:                 0.00  0.00
      evals:                   0.01  0.01
      extrap:                  0.00  0.01
      fock:                    0.04  0.05
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 13:44:01 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsoshfs6311gssc2v.qci0000644001335200001440000000146510250460745024652 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsoshfs
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  ch2
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsoshfssto3gc2v.in0000644001335200001440000000310110250460745024421 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsoshfssto3gc2v.out0000644001335200001440000002124210250460745024630 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:44:01 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     1     2
  Maximum orthogonalization residual = 1.94235
  Minimum orthogonalization residual = 0.275215
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_ch2hsoshfssto3gc2v
    restart_file  = hsosscf_ch2hsoshfssto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000113103054
  iter     1 energy =  -37.7529888410 delta = 5.75406e-01
  Total integration points = 11317
  Integrated electron density error = -0.000001649848
  iter     2 energy =  -37.7545662719 delta = 1.36464e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001656727
  iter     3 energy =  -37.7546252060 delta = 4.81405e-03
  Total integration points = 46071
  Integrated electron density error = -0.000000056420
  iter     4 energy =  -37.7546369497 delta = 9.36405e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000056416
  iter     5 energy =  -37.7546374476 delta = 2.30641e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000056376
  iter     6 energy =  -37.7546374782 delta = 5.85476e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056376
  iter     7 energy =  -37.7546374801 delta = 1.48765e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056367
  iter     8 energy =  -37.7546374802 delta = 3.85408e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056367
  iter     9 energy =  -37.7546374803 delta = 9.82661e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056367
  iter    10 energy =  -37.7546374803 delta = 2.56509e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056367
  iter    11 energy =  -37.7546374803 delta = 6.71746e-08
  Total integration points = 46071
  Integrated electron density error = -0.000000056367
  iter    12 energy =  -37.7546374803 delta = 1.76590e-08

  HOMO is     1  B1 =   0.037931
  LUMO is     2  B2 =   0.468911

  total scf energy =  -37.7546374803

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = -0.000000056439
  Total Gradient:
       1   C  -0.0000000000  -0.0000000000  -0.0371480490
       2   H  -0.0000000000  -0.0297010638   0.0185740245
       3   H   0.0000000000   0.0297010638   0.0185740245

  Value of the MolecularEnergy:  -37.7546374803


  Gradient of the MolecularEnergy:
      1    0.0203793433
      2   -0.0679938070

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.671385e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.671385e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    C    0.035986  3.248930  2.715084
        2    H   -0.017993  1.017993
        3    H   -0.017993  1.017993

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      nsocc = 2
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         3.23 3.58
  NAO:                        0.00 0.01
  calc:                       3.00 3.34
    compute gradient:         0.76 0.88
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.75 0.87
        grad:                 0.75 0.87
          integrate:          0.57 0.69
          two-body:           0.03 0.03
    vector:                   2.23 2.46
      density:                0.00 0.01
      evals:                  0.00 0.01
      extrap:                 0.01 0.02
      fock:                   2.04 2.25
        integrate:            1.88 2.12
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.22 0.23
    vector:                   0.08 0.09
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.02 0.01
      fock:                   0.05 0.05
        start thread:         0.01 0.00
        stop thread:          0.00 0.00

  End Time: Sat Apr  6 13:44:05 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsoshfssto3gc2v.qci0000644001335200001440000000146310250460745024600 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsoshfs
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  ch2
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsoshfsto3gc2v.in0000644001335200001440000000272410250460745024250 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsoshfsto3gc2v.out0000644001335200001440000001413010250460745024443 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:44:05 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     1     2
  Maximum orthogonalization residual = 1.94235
  Minimum orthogonalization residual = 0.275215
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_ch2hsoshfsto3gc2v
    restart_file  = hsosscf_ch2hsoshfsto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    6.0605491858

  iter     1 energy =  -38.4176560765 delta = 5.75406e-01
  iter     2 energy =  -38.4176560765 delta = 1.28569e-07
  iter     3 energy =  -38.4176560765 delta = 5.51278e-08
  iter     4 energy =  -38.4176560765 delta = 1.10047e-08

  HOMO is     1  B1 =   0.003112
  LUMO is     2  B2 =   0.704260

  total scf energy =  -38.4176560765

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.0721878861
       2   H  -0.0000000000  -0.0137045994   0.0360939431
       3   H  -0.0000000000   0.0137045994   0.0360939431

  Value of the MolecularEnergy:  -38.4176560765


  Gradient of the MolecularEnergy:
      1    0.0528260964
      2   -0.0578967578

  Function Parameters:
    value_accuracy    = 3.087213e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.087213e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8570000000     0.5960000000]
         3     H [   -0.0000000000    -0.8570000000     0.5960000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10402    1    2         C-H
      STRE       s2     1.10402    1    3         C-H
    Bends:
      BEND       b1   101.83746    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 7
    nshell = 4
    nprim  = 12
    name = "STO-3G"
  SCF Parameters:
    maxiter = 100
    density_reset_frequency = 10
    level_shift = 0.250000

  HSOSSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    nsocc = 2
    docc = [ 2 0 0 1 ]
    socc = [ 1 0 1 0 ]

                               CPU Wall
mpqc:                         0.30 0.31
  calc:                       0.07 0.08
    compute gradient:         0.03 0.04
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.02 0.03
    vector:                   0.04 0.04
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.03 0.02
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.23 0.23
    vector:                   0.08 0.09
      density:                0.01 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.04 0.05
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sat Apr  6 13:44:05 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsoshfsto3gc2v.qci0000644001335200001440000000146210250460745024414 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsoshf
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  ch2
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsoskmlyp6311gssc2v.in0000644001335200001440000000310510406111423025036 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "KMLYP"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsoskmlyp6311gssc2v.out0000644001335200001440000002411410406111423025242 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.1-beta

  Machine:    x86_64-unknown-linux-gnu
  User:       mlleinin@pulsar
  Start Time: Tue Feb 21 01:12:22 2006

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/6-311gSS.kv.
      Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      Beginning iterations.  Basis is STO-3G.
                       565 integrals
      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
                       565 integrals
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
                       565 integrals
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
                       565 integrals
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
                       565 integrals
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
                       565 integrals
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
                       565 integrals
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
                       565 integrals
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
                       565 integrals
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
                       565 integrals
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(basis):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 7.9958

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = ./hsosscf_ch2hsoskmlyp6311gssc2v
    restart_file  = ./hsosscf_ch2hsoskmlyp6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    6.0605491858

  Beginning iterations.  Basis is 6-311G**.
                 76050 integrals
  Total integration points = 4009
  Integrated electron density error = -0.000036058446
  iter     1 energy =  -38.9820519986 delta = 7.18094e-02
                 76171 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000001028864
  iter     2 energy =  -39.0570410421 delta = 1.80270e-02
                 76162 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000001029700
  iter     3 energy =  -39.0613931308 delta = 3.73008e-03
                 76172 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000001134462
  iter     4 energy =  -39.0618701538 delta = 1.25038e-03
                 76162 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000001150508
  iter     5 energy =  -39.0619524698 delta = 5.50894e-04
                 76142 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000001154485
  iter     6 energy =  -39.0619574141 delta = 1.51898e-04
                 76172 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000289
  iter     7 energy =  -39.0619582942 delta = 4.21777e-05
                 76111 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000299
  iter     8 energy =  -39.0619583104 delta = 1.12195e-05
                 76172 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000279
  iter     9 energy =  -39.0619583113 delta = 2.91216e-06
                 76121 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000280
  iter    10 energy =  -39.0619583113 delta = 9.13857e-07
                 76172 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000282
  iter    11 energy =  -39.0619583113 delta = 2.81621e-07
                 76157 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000282
  iter    12 energy =  -39.0619583113 delta = 8.29360e-08
                 76172 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000282
  iter    13 energy =  -39.0619583113 delta = 1.87160e-08

  HOMO is     1  B1 =  -0.161231
  LUMO is     4  A1 =   0.097994

  total scf energy =  -39.0619583113

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = -0.000000000029
  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.0665300028
       2   H  -0.0000000000  -0.0114419380   0.0332650014
       3   H   0.0000000000   0.0114419380   0.0332650014

  Value of the MolecularEnergy:  -39.0619583113


  Gradient of the MolecularEnergy:
      1    0.0490428462
      2   -0.0513543505

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.520011e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.520011e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    Electronic basis:
      GaussianBasisSet:
        nbasis = 30
        nshell = 13
        nprim  = 24
        name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.189939  3.316964  2.868030  0.004946
        2    H    0.094970  0.903904  0.001127
        3    H    0.094970  0.903904  0.001127

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      nsocc = 2
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

    Functional:
      Standard Density Functional: KMLYP
      Sum of Functionals:
        +0.5570000000000001 Hartree-Fock Exchange
        +0.4430000000000000
          Object of type SlaterXFunctional
        +0.5520000000000000
          Object of type VWN1LCFunctional
        +0.4480000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         16.04 16.96
  NAO:                         0.01  0.01
  calc:                       15.94 16.87
    compute gradient:          6.45  7.36
      nuc rep:                 0.00  0.00
      one electron gradient:   0.01  0.01
      overlap gradient:        0.00  0.00
      two electron gradient:   6.44  7.35
        grad:                  6.44  7.35
          integrate:           6.30  7.21
          two-body:            0.08  0.08
    vector:                    9.49  9.51
      density:                 0.00  0.00
      evals:                   0.01  0.01
      extrap:                  0.01  0.01
      fock:                    9.40  9.41
        integrate:             9.18  9.19
        start thread:          0.10  0.11
        stop thread:           0.00  0.00
  input:                       0.08  0.08
    vector:                    0.02  0.02
      density:                 0.01  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.00
      fock:                    0.01  0.01
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Tue Feb 21 01:12:38 2006

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsoskmlyp6311gssc2v.qci0000644001335200001440000000146710406111423025215 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsosb3lyp
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  ch2
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsoskmlypsto3gc2v.in0000644001335200001440000000310310406111423024764 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "KMLYP"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsoskmlypsto3gc2v.out0000644001335200001440000002237510406111423025201 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.1-beta

  Machine:    x86_64-unknown-linux-gnu
  User:       mlleinin@pulsar
  Start Time: Tue Feb 21 01:12:47 2006

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.
      Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):             4     0     1     2
  Maximum orthogonalization residual = 1.94235
  Minimum orthogonalization residual = 0.275215
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      Beginning iterations.  Basis is STO-3G.
                       565 integrals
      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
                       565 integrals
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
                       565 integrals
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
                       565 integrals
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
                       565 integrals
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
                       565 integrals
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
                       565 integrals
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
                       565 integrals
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
                       565 integrals
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
                       565 integrals
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = ./hsosscf_ch2hsoskmlypsto3gc2v
    restart_file  = ./hsosscf_ch2hsoskmlypsto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    6.0605491858

  Beginning iterations.  Basis is STO-3G.
                   565 integrals
  Total integration points = 4009
  Integrated electron density error = -0.000114411134
  iter     1 energy =  -38.5590177676 delta = 5.75406e-01
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000001652312
  iter     2 energy =  -38.5599850945 delta = 1.02623e-02
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000001652826
  iter     3 energy =  -38.5599967744 delta = 1.15588e-03
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000056507
  iter     4 energy =  -38.5599989848 delta = 2.81972e-04
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000056510
  iter     5 energy =  -38.5599990521 delta = 1.13018e-04
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000056453
  iter     6 energy =  -38.5599990557 delta = 2.61100e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000056453
  iter     7 energy =  -38.5599990558 delta = 4.39707e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000056451
  iter     8 energy =  -38.5599990558 delta = 7.02812e-07
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000056451
  iter     9 energy =  -38.5599990558 delta = 1.26729e-07
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000056451
  iter    10 energy =  -38.5599990558 delta = 1.99171e-08

  HOMO is     1  B1 =  -0.047396
  LUMO is     2  B2 =   0.539902

  total scf energy =  -38.5599990558

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = -0.000000056518
  Total Gradient:
       1   C  -0.0000000000  -0.0000000000  -0.0653849184
       2   H   0.0000000000  -0.0162505815   0.0326924592
       3   H   0.0000000000   0.0162505815   0.0326924592

  Value of the MolecularEnergy:  -38.5599990558


  Gradient of the MolecularEnergy:
      1    0.0466947511
      2   -0.0589130452

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 3.986579e-09 (1.000000e-08) (computed)
      gradient_accuracy = 3.986579e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    Electronic basis:
      GaussianBasisSet:
        nbasis = 7
        nshell = 4
        nprim  = 12
        name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    C    0.035555  3.266119  2.698327
        2    H   -0.017777  1.017777
        3    H   -0.017777  1.017777

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      nsocc = 2
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

    Functional:
      Standard Density Functional: KMLYP
      Sum of Functionals:
        +0.5570000000000001 Hartree-Fock Exchange
        +0.4430000000000000
          Object of type SlaterXFunctional
        +0.5520000000000000
          Object of type VWN1LCFunctional
        +0.4480000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         3.01 3.18
  NAO:                        0.00 0.00
  calc:                       2.94 3.11
    compute gradient:         0.77 0.82
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.77 0.82
        grad:                 0.77 0.82
          integrate:          0.73 0.78
          two-body:           0.01 0.01
    vector:                   2.17 2.29
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   2.12 2.24
        integrate:            2.10 2.21
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.06 0.07
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Tue Feb 21 01:12:51 2006

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsoskmlypsto3gc2v.qci0000644001335200001440000000146510406111423025143 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsosb3lyp
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  ch2
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsospbe6311gssc2v.in0000644001335200001440000000310310250460745024461 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "PBE"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsospbe6311gssc2v.out0000644001335200001440000002224410250460745024671 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:44:05 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 7.9958

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_ch2hsospbe6311gssc2v
    restart_file  = hsosscf_ch2hsospbe6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000034618336
  iter     1 energy =  -38.9992930179 delta = 7.18094e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001499774
  iter     2 energy =  -39.0780797914 delta = 2.02803e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001310803
  iter     3 energy =  -39.0806052326 delta = 4.09817e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000449229
  iter     4 energy =  -39.0813037623 delta = 1.55807e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000455750
  iter     5 energy =  -39.0813251927 delta = 3.35980e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000000841
  iter     6 energy =  -39.0813284980 delta = 1.08030e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000000799
  iter     7 energy =  -39.0813286420 delta = 2.57860e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000000844
  iter     8 energy =  -39.0813286659 delta = 9.88067e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000000840
  iter     9 energy =  -39.0813286675 delta = 2.68249e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000000838
  iter    10 energy =  -39.0813286676 delta = 6.81401e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000000838
  iter    11 energy =  -39.0813286676 delta = 1.99415e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000000838
  iter    12 energy =  -39.0813286676 delta = 5.88506e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000000838
  iter    13 energy =  -39.0813286676 delta = 1.75082e-08

  HOMO is     1  B1 =  -0.144214
  LUMO is     4  A1 =   0.049897

  total scf energy =  -39.0813286676

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000001137
  Total Gradient:
       1   C  -0.0000000018  -0.0000000042  -0.0494445054
       2   H   0.0000000040  -0.0189572781   0.0247222490
       3   H  -0.0000000022   0.0189572823   0.0247222565

  Value of the MolecularEnergy:  -39.0813286676


  Gradient of the MolecularEnergy:
      1    0.0333072440
      2   -0.0557977318

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.030837e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.030837e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.190293  3.323843  2.862605  0.003844
        2    H    0.095146  0.903838  0.001016
        3    H    0.095146  0.903838  0.001016

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      nsocc = 2
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

    Functional:
      Standard Density Functional: PBE
      Sum of Functionals:
        +1.0000000000000000
          Object of type PBEXFunctional
        +1.0000000000000000
          Object of type PBECFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         38.89 52.78
  NAO:                         0.03  0.03
  calc:                       38.59 52.48
    compute gradient:         12.34 15.13
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  12.29 15.08
        grad:                 12.29 15.08
          integrate:          11.82 14.59
          two-body:            0.19  0.21
    vector:                   26.25 37.35
      density:                 0.02  0.01
      evals:                   0.05  0.02
      extrap:                  0.02  0.04
      fock:                   25.87 36.98
        integrate:            25.29 36.37
        start thread:          0.13  0.14
        stop thread:           0.01  0.01
  input:                       0.27  0.27
    vector:                    0.09  0.09
      density:                 0.00  0.00
      evals:                   0.01  0.01
      extrap:                  0.01  0.01
      fock:                    0.06  0.05
        start thread:          0.01  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 13:44:58 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsospbe6311gssc2v.qci0000644001335200001440000000146510250460745024640 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsospbe
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  ch2
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsospbesto3gc2v.in0000644001335200001440000000310110250460745024407 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "PBE"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsospbesto3gc2v.out0000644001335200001440000002143310250460746024621 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:44:58 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     1     2
  Maximum orthogonalization residual = 1.94235
  Minimum orthogonalization residual = 0.275215
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_ch2hsospbesto3gc2v
    restart_file  = hsosscf_ch2hsospbesto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000113103054
  iter     1 energy =  -38.5691322480 delta = 5.75406e-01
  Total integration points = 11317
  Integrated electron density error = -0.000001651759
  iter     2 energy =  -38.5704189960 delta = 1.28023e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001653779
  iter     3 energy =  -38.5704763229 delta = 4.44822e-03
  Total integration points = 46071
  Integrated electron density error = -0.000000056535
  iter     4 energy =  -38.5704836688 delta = 7.44702e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000056534
  iter     5 energy =  -38.5704839467 delta = 1.67491e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000056511
  iter     6 energy =  -38.5704839616 delta = 3.96353e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056511
  iter     7 energy =  -38.5704839626 delta = 1.01783e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056505
  iter     8 energy =  -38.5704839626 delta = 2.57492e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056505
  iter     9 energy =  -38.5704839626 delta = 6.61158e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056506
  iter    10 energy =  -38.5704839626 delta = 1.70614e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056506
  iter    11 energy =  -38.5704839626 delta = 4.45971e-08
  Total integration points = 46071
  Integrated electron density error = -0.000000056505
  iter    12 energy =  -38.5704839626 delta = 1.15657e-08

  HOMO is     1  B1 =  -0.024033
  LUMO is     2  B2 =   0.400632

  total scf energy =  -38.5704839626

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = -0.000000056569
  Total Gradient:
       1   C   0.0000000000   0.0000000005  -0.0418091160
       2   H  -0.0000000000  -0.0268499203   0.0209045585
       3   H   0.0000000000   0.0268499198   0.0209045575

  Value of the MolecularEnergy:  -38.5704839626


  Gradient of the MolecularEnergy:
      1    0.0249127872
      2   -0.0654307970

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 3.050232e-09 (1.000000e-08) (computed)
      gradient_accuracy = 3.050232e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    C    0.039934  3.272049  2.688017
        2    H   -0.019967  1.019967
        3    H   -0.019967  1.019967

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      nsocc = 2
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

    Functional:
      Standard Density Functional: PBE
      Sum of Functionals:
        +1.0000000000000000
          Object of type PBEXFunctional
        +1.0000000000000000
          Object of type PBECFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         11.25 13.52
  NAO:                         0.01  0.01
  calc:                       11.01 13.28
    compute gradient:          1.94  2.30
      nuc rep:                 0.00  0.00
      one electron gradient:   0.01  0.01
      overlap gradient:        0.00  0.00
      two electron gradient:   1.93  2.29
        grad:                  1.93  2.29
          integrate:           1.76  2.11
          two-body:            0.02  0.03
    vector:                    9.06 10.97
      density:                 0.02  0.01
      evals:                   0.01  0.01
      extrap:                  0.00  0.02
      fock:                    8.87 10.77
        integrate:             8.72 10.64
        start thread:          0.00  0.00
        stop thread:           0.00  0.00
  input:                       0.23  0.23
    vector:                    0.09  0.09
      density:                 0.01  0.00
      evals:                   0.01  0.01
      extrap:                  0.02  0.01
      fock:                    0.05  0.05
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 13:45:12 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsospbesto3gc2v.qci0000644001335200001440000000146310250460746024567 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsospbe
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  ch2
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsospw916311gssc2v.in0000644001335200001440000000310410250460746024515 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "PW91"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsospw916311gssc2v.out0000644001335200001440000002225110250460746024722 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:45:12 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 7.9958

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_ch2hsospw916311gssc2v
    restart_file  = hsosscf_ch2hsospw916311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000034618336
  iter     1 energy =  -39.0364990263 delta = 7.18094e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001538874
  iter     2 energy =  -39.1152963528 delta = 2.04093e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001333660
  iter     3 energy =  -39.1177009588 delta = 3.94919e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000456960
  iter     4 energy =  -39.1183905809 delta = 1.52288e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000462963
  iter     5 energy =  -39.1184121652 delta = 3.42865e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000000948
  iter     6 energy =  -39.1184167938 delta = 1.09274e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000000906
  iter     7 energy =  -39.1184169375 delta = 2.58589e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000000952
  iter     8 energy =  -39.1184169586 delta = 9.46341e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000000949
  iter     9 energy =  -39.1184169603 delta = 2.74293e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000000946
  iter    10 energy =  -39.1184169604 delta = 6.65410e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000000946
  iter    11 energy =  -39.1184169604 delta = 1.96702e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000000946
  iter    12 energy =  -39.1184169604 delta = 5.69071e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000000946
  iter    13 energy =  -39.1184169604 delta = 1.65729e-08

  HOMO is     1  B1 =  -0.145856
  LUMO is     4  A1 =   0.045182

  total scf energy =  -39.1184169604

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000001190
  Total Gradient:
       1   C  -0.0000000010  -0.0000000024  -0.0507722695
       2   H   0.0000000022  -0.0181590768   0.0253861326
       3   H  -0.0000000013   0.0181590791   0.0253861369

  Value of the MolecularEnergy:  -39.1184169604


  Gradient of the MolecularEnergy:
      1    0.0345944519
      2   -0.0550912087

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.768563e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.768563e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.188639  3.322894  2.861911  0.003834
        2    H    0.094320  0.904679  0.001001
        3    H    0.094320  0.904679  0.001001

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      nsocc = 2
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

    Functional:
      Standard Density Functional: PW91
      Sum of Functionals:
        +1.0000000000000000
          Object of type PW91XFunctional
        +1.0000000000000000
          Object of type PW91CFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         44.16 58.69
  NAO:                         0.03  0.03
  calc:                       43.88 58.39
    compute gradient:         12.87 15.73
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  12.83 15.69
        grad:                 12.83 15.69
          integrate:          12.36 15.19
          two-body:            0.19  0.21
    vector:                   31.01 42.66
      density:                 0.02  0.01
      evals:                   0.04  0.02
      extrap:                  0.02  0.04
      fock:                   30.62 42.29
        integrate:            30.07 41.68
        start thread:          0.11  0.14
        stop thread:           0.00  0.01
  input:                       0.25  0.27
    vector:                    0.08  0.09
      density:                 0.00  0.00
      evals:                   0.01  0.01
      extrap:                  0.01  0.01
      fock:                    0.05  0.05
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 13:46:10 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsospw916311gssc2v.qci0000644001335200001440000000146610250460746024674 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsospw91
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  ch2
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsospw91sto3gc2v.in0000644001335200001440000000310210250460746024443 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "PW91"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsospw91sto3gc2v.out0000644001335200001440000002144010250460746024651 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:46:10 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     1     2
  Maximum orthogonalization residual = 1.94235
  Minimum orthogonalization residual = 0.275215
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_ch2hsospw91sto3gc2v
    restart_file  = hsosscf_ch2hsospw91sto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000113103054
  iter     1 energy =  -38.6052707893 delta = 5.75406e-01
  Total integration points = 11317
  Integrated electron density error = -0.000001651967
  iter     2 energy =  -38.6065262725 delta = 1.25914e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001653595
  iter     3 energy =  -38.6065821627 delta = 4.36788e-03
  Total integration points = 46071
  Integrated electron density error = -0.000000056537
  iter     4 energy =  -38.6065939590 delta = 7.24385e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000056536
  iter     5 energy =  -38.6065942343 delta = 1.66470e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000056513
  iter     6 energy =  -38.6065942488 delta = 3.90820e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056513
  iter     7 energy =  -38.6065942497 delta = 1.01984e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056508
  iter     8 energy =  -38.6065942498 delta = 2.59643e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056508
  iter     9 energy =  -38.6065942498 delta = 6.74711e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056509
  iter    10 energy =  -38.6065942498 delta = 1.73841e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056509
  iter    11 energy =  -38.6065942498 delta = 4.57141e-08
  Total integration points = 46071
  Integrated electron density error = -0.000000056509
  iter    12 energy =  -38.6065942498 delta = 1.19277e-08

  HOMO is     1  B1 =  -0.026677
  LUMO is     2  B2 =   0.397002

  total scf energy =  -38.6065942498

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = -0.000000056571
  Total Gradient:
       1   C   0.0000000000   0.0000000003  -0.0422398389
       2   H  -0.0000000000  -0.0265884557   0.0211199198
       3   H  -0.0000000000   0.0265884555   0.0211199192

  Value of the MolecularEnergy:  -38.6065942498


  Gradient of the MolecularEnergy:
      1    0.0253311140
      2   -0.0651973359

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 3.160730e-09 (1.000000e-08) (computed)
      gradient_accuracy = 3.160730e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    C    0.040780  3.271444  2.687776
        2    H   -0.020390  1.020390
        3    H   -0.020390  1.020390

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      nsocc = 2
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

    Functional:
      Standard Density Functional: PW91
      Sum of Functionals:
        +1.0000000000000000
          Object of type PW91XFunctional
        +1.0000000000000000
          Object of type PW91CFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         16.40 19.23
  NAO:                         0.01  0.01
  calc:                       16.16 18.99
    compute gradient:          2.42  2.85
      nuc rep:                 0.00  0.00
      one electron gradient:   0.01  0.01
      overlap gradient:        0.00  0.00
      two electron gradient:   2.41  2.84
        grad:                  2.41  2.84
          integrate:           2.24  2.66
          two-body:            0.02  0.03
    vector:                   13.74 16.13
      density:                 0.00  0.01
      evals:                   0.02  0.01
      extrap:                  0.01  0.02
      fock:                   13.55 15.93
        integrate:            13.42 15.80
        start thread:          0.00  0.00
        stop thread:           0.00  0.00
  input:                       0.23  0.23
    vector:                    0.08  0.09
      density:                 0.01  0.00
      evals:                   0.00  0.01
      extrap:                  0.02  0.01
      fock:                    0.04  0.05
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 13:46:30 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsospw91sto3gc2v.qci0000644001335200001440000000146410250460746024622 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsospw91
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  ch2
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosspz816311gssc2v.in0000644001335200001440000000310510250460746024703 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "SPZ81"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosspz816311gssc2v.out0000644001335200001440000002225710250460746025115 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:46:30 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 7.9958

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_ch2hsosspz816311gssc2v
    restart_file  = hsosscf_ch2hsosspz816311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000034618336
  iter     1 energy =  -38.6411626809 delta = 7.18094e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001346368
  iter     2 energy =  -38.7313597735 delta = 2.14304e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001200512
  iter     3 energy =  -38.7341958147 delta = 4.18639e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000422010
  iter     4 energy =  -38.7347519597 delta = 1.60478e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000428517
  iter     5 energy =  -38.7347943329 delta = 4.08156e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000000355
  iter     6 energy =  -38.7347957700 delta = 8.82542e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000000315
  iter     7 energy =  -38.7347959958 delta = 3.00056e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000000303
  iter     8 energy =  -38.7347960172 delta = 9.54859e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000000360
  iter     9 energy =  -38.7347960188 delta = 2.47079e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000000359
  iter    10 energy =  -38.7347960189 delta = 6.88330e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000000358
  iter    11 energy =  -38.7347960189 delta = 2.07083e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000000358
  iter    12 energy =  -38.7347960189 delta = 5.96812e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000000358
  iter    13 energy =  -38.7347960189 delta = 1.76381e-08

  HOMO is     1  B1 =  -0.156164
  LUMO is     4  A1 =   0.045783

  total scf energy =  -38.7347960189

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000000713
  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0459950692
       2   H   0.0000000000  -0.0208830319   0.0229975346
       3   H  -0.0000000000   0.0208830319   0.0229975346

  Value of the MolecularEnergy:  -38.7347960189


  Gradient of the MolecularEnergy:
      1    0.0300076146
      2   -0.0573837397

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.280318e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.280318e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.223165  3.331507  2.887800  0.003857
        2    H    0.111583  0.887389  0.001028
        3    H    0.111583  0.887389  0.001028

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      nsocc = 2
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

    Functional:
      Standard Density Functional: SPZ81
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type PZ81LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         11.24 12.18
  NAO:                         0.03  0.03
  calc:                       10.93 11.88
    compute gradient:          2.54  2.88
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:   2.50  2.83
        grad:                  2.50  2.83
          integrate:           2.03  2.35
          two-body:            0.19  0.21
    vector:                    8.39  9.00
      density:                 0.05  0.01
      evals:                   0.03  0.02
      extrap:                  0.03  0.04
      fock:                    7.99  8.64
        integrate:             7.45  8.02
        start thread:          0.12  0.14
        stop thread:           0.00  0.02
  input:                       0.27  0.27
    vector:                    0.09  0.09
      density:                 0.01  0.00
      evals:                   0.00  0.01
      extrap:                  0.01  0.01
      fock:                    0.07  0.05
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 13:46:42 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosspz816311gssc2v.qci0000644001335200001440000000146710250460746025062 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsosspz81
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  ch2
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosspz81sto3gc2v.in0000644001335200001440000000310310250460746024631 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "SPZ81"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosspz81sto3gc2v.out0000644001335200001440000002135610250460746025044 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:46:42 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     1     2
  Maximum orthogonalization residual = 1.94235
  Minimum orthogonalization residual = 0.275215
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_ch2hsosspz81sto3gc2v
    restart_file  = hsosscf_ch2hsosspz81sto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000113103054
  iter     1 energy =  -38.2152542191 delta = 5.75406e-01
  Total integration points = 11317
  Integrated electron density error = -0.000001646030
  iter     2 energy =  -38.2175520699 delta = 1.89439e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001653130
  iter     3 energy =  -38.2176967453 delta = 7.00279e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000906057
  iter     4 energy =  -38.2177139250 delta = 1.15183e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000906252
  iter     5 energy =  -38.2177146588 delta = 2.72738e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000056478
  iter     6 energy =  -38.2177148262 delta = 6.66201e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056478
  iter     7 energy =  -38.2177148287 delta = 1.67690e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056468
  iter     8 energy =  -38.2177148289 delta = 4.25008e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056468
  iter     9 energy =  -38.2177148289 delta = 1.05101e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056468
  iter    10 energy =  -38.2177148289 delta = 2.70393e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056468
  iter    11 energy =  -38.2177148289 delta = 7.23453e-08
  Total integration points = 46071
  Integrated electron density error = -0.000000056468
  iter    12 energy =  -38.2177148289 delta = 1.86597e-08

  HOMO is     1  B1 =  -0.026971
  LUMO is     2  B2 =   0.407949

  total scf energy =  -38.2177148289

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = -0.000000056537
  Total Gradient:
       1   C  -0.0000000000  -0.0000000000  -0.0448739012
       2   H  -0.0000000000  -0.0258219163   0.0224369506
       3   H   0.0000000000   0.0258219163   0.0224369506

  Value of the MolecularEnergy:  -38.2177148289


  Gradient of the MolecularEnergy:
      1    0.0276392528
      2   -0.0651736269

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.937172e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.937172e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    C    0.013268  3.275883  2.710849
        2    H   -0.006634  1.006634
        3    H   -0.006634  1.006634

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      nsocc = 2
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

    Functional:
      Standard Density Functional: SPZ81
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type PZ81LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         3.74 4.19
  NAO:                        0.00 0.01
  calc:                       3.51 3.95
    compute gradient:         0.83 0.97
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.82 0.96
        grad:                 0.82 0.96
          integrate:          0.65 0.78
          two-body:           0.02 0.03
    vector:                   2.68 2.98
      density:                0.01 0.01
      evals:                  0.01 0.01
      extrap:                 0.01 0.02
      fock:                   2.48 2.78
        integrate:            2.34 2.65
        start thread:         0.01 0.00
        stop thread:          0.00 0.00
  input:                      0.22 0.23
    vector:                   0.08 0.09
      density:                0.01 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.04 0.05
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sat Apr  6 13:46:46 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosspz81sto3gc2v.qci0000644001335200001440000000146510250460746025010 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsosspz81
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  ch2
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosxalpha6311gssc2v.in0000644001335200001440000000310610250460746025174 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "XALPHA"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosxalpha6311gssc2v.out0000644001335200001440000002216210250460746025400 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:46:46 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 7.9958

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_ch2hsosxalpha6311gssc2v
    restart_file  = hsosscf_ch2hsosxalpha6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000034618336
  iter     1 energy =  -38.4442948092 delta = 7.18094e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001384845
  iter     2 energy =  -38.5321648037 delta = 2.16016e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001150121
  iter     3 energy =  -38.5348459185 delta = 4.45311e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000380965
  iter     4 energy =  -38.5355400321 delta = 1.67345e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000388783
  iter     5 energy =  -38.5355698176 delta = 3.82556e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000001367
  iter     6 energy =  -38.5355720309 delta = 9.95508e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000001324
  iter     7 energy =  -38.5355723068 delta = 3.09441e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000001311
  iter     8 energy =  -38.5355723431 delta = 1.11996e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000001372
  iter     9 energy =  -38.5355723451 delta = 2.81821e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000001371
  iter    10 energy =  -38.5355723452 delta = 8.05739e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001370
  iter    11 energy =  -38.5355723452 delta = 2.41592e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001370
  iter    12 energy =  -38.5355723452 delta = 6.98151e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000001370
  iter    13 energy =  -38.5355723452 delta = 2.21229e-08

  HOMO is     1  B1 =  -0.114225
  LUMO is     4  A1 =   0.071983

  total scf energy =  -38.5355723452

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000001575
  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0434086219
       2   H   0.0000000000  -0.0203595117   0.0217043110
       3   H  -0.0000000000   0.0203595117   0.0217043110

  Value of the MolecularEnergy:  -38.5355723452


  Gradient of the MolecularEnergy:
      1    0.0281246512
      2   -0.0552545312

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 7.126389e-09 (1.000000e-08) (computed)
      gradient_accuracy = 7.126389e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.207418  3.303228  2.900338  0.003852
        2    H    0.103709  0.895360  0.000931
        3    H    0.103709  0.895360  0.000931

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      nsocc = 2
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

    Functional:
      Standard Density Functional: XALPHA
      Sum of Functionals:
        +1.0000000000000000
          XalphaFunctional: alpha =   0.70000000
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         10.46 11.29
  NAO:                         0.03  0.03
  calc:                       10.18 10.99
    compute gradient:          2.49  2.79
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:   2.45  2.75
        grad:                  2.45  2.75
          integrate:           1.99  2.26
          two-body:            0.18  0.21
    vector:                    7.69  8.20
      density:                 0.02  0.01
      evals:                   0.03  0.02
      extrap:                  0.02  0.04
      fock:                    7.32  7.84
        integrate:             6.73  7.23
        start thread:          0.14  0.14
        stop thread:           0.00  0.01
  input:                       0.25  0.27
    vector:                    0.07  0.09
      density:                 0.00  0.00
      evals:                   0.00  0.01
      extrap:                  0.01  0.01
      fock:                    0.05  0.05
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 13:46:57 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosxalpha6311gssc2v.qci0000644001335200001440000000147010250460746025344 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsosxalpha
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  ch2
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosxalphasto3gc2v.in0000644001335200001440000000310410250460746025122 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "XALPHA"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosxalphasto3gc2v.out0000644001335200001440000002126110250460746025327 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:46:57 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     1     2
  Maximum orthogonalization residual = 1.94235
  Minimum orthogonalization residual = 0.275215
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_ch2hsosxalphasto3gc2v
    restart_file  = hsosscf_ch2hsosxalphasto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000113103054
  iter     1 energy =  -38.0179726049 delta = 5.75406e-01
  Total integration points = 11317
  Integrated electron density error = -0.000001635744
  iter     2 energy =  -38.0195050753 delta = 1.62141e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001643325
  iter     3 energy =  -38.0195918111 delta = 5.45858e-03
  Total integration points = 46071
  Integrated electron density error = -0.000000056333
  iter     4 energy =  -38.0196035170 delta = 9.26746e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000056329
  iter     5 energy =  -38.0196040117 delta = 2.30729e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000056291
  iter     6 energy =  -38.0196040424 delta = 5.88307e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056291
  iter     7 energy =  -38.0196040444 delta = 1.50496e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056282
  iter     8 energy =  -38.0196040445 delta = 3.88671e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056282
  iter     9 energy =  -38.0196040445 delta = 9.97109e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056282
  iter    10 energy =  -38.0196040445 delta = 2.61574e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056282
  iter    11 energy =  -38.0196040445 delta = 6.80993e-08
  Total integration points = 46071
  Integrated electron density error = -0.000000056282
  iter    12 energy =  -38.0196040445 delta = 1.79202e-08

  HOMO is     1  B1 =   0.017092
  LUMO is     2  B2 =   0.446171

  total scf energy =  -38.0196040445

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = -0.000000056352
  Total Gradient:
       1   C  -0.0000000000  -0.0000000000  -0.0439934894
       2   H  -0.0000000000  -0.0250062109   0.0219967447
       3   H   0.0000000000   0.0250062109   0.0219967447

  Value of the MolecularEnergy:  -38.0196040445


  Gradient of the MolecularEnergy:
      1    0.0271898489
      2   -0.0633736229

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.743250e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.743250e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    C    0.024067  3.251670  2.724263
        2    H   -0.012034  1.012034
        3    H   -0.012034  1.012034

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      nsocc = 2
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

    Functional:
      Standard Density Functional: XALPHA
      Sum of Functionals:
        +1.0000000000000000
          XalphaFunctional: alpha =   0.70000000
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         3.17 3.57
  NAO:                        0.00 0.01
  calc:                       2.94 3.33
    compute gradient:         0.76 0.89
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.75 0.88
        grad:                 0.75 0.88
          integrate:          0.57 0.70
          two-body:           0.03 0.03
    vector:                   2.18 2.44
      density:                0.01 0.01
      evals:                  0.01 0.01
      extrap:                 0.01 0.02
      fock:                   1.96 2.24
        integrate:            1.86 2.11
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.22 0.23
    vector:                   0.08 0.09
      density:                0.01 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.05 0.05
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sat Apr  6 13:47:01 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_ch2hsosxalphasto3gc2v.qci0000644001335200001440000000146610250460746025301 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsosxalpha
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  ch2
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosb3lyp6311gssc2v.in0000644001335200001440000000310510250460746024763 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "B3LYP"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosb3lyp6311gssc2v.out0000644001335200001440000002336310250460746025174 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:47:01 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 0 1 1 ]
  socc = [ 0 0 0 0 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_h2ohsosb3lyp6311gssc2v
    restart_file  = hsosscf_h2ohsosb3lyp6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222256206
  iter     1 energy =  -76.0909756662 delta = 9.87876e-02
  Total integration points = 11317
  Integrated electron density error = -0.000010296231
  iter     2 energy =  -76.4372070824 delta = 4.02150e-02
  Total integration points = 11317
  Integrated electron density error = -0.000009079173
  iter     3 energy =  -76.4452229943 delta = 6.64387e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004390877
  iter     4 energy =  -76.4462499960 delta = 2.67950e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004401652
  iter     5 energy =  -76.4466722481 delta = 9.43404e-04
  Total integration points = 24639
  Integrated electron density error = -0.000004411588
  iter     6 energy =  -76.4466981888 delta = 3.45136e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000536328
  iter     7 energy =  -76.4467005369 delta = 1.15989e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000536298
  iter     8 energy =  -76.4467008251 delta = 4.51743e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000536316
  iter     9 energy =  -76.4467008746 delta = 1.82953e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000536301
  iter    10 energy =  -76.4467008833 delta = 7.73510e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000536303
  iter    11 energy =  -76.4467008845 delta = 2.94480e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000536304
  iter    12 energy =  -76.4467008847 delta = 1.17228e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000536307
  iter    13 energy =  -76.4467008847 delta = 4.57394e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000536307
  iter    14 energy =  -76.4467008847 delta = 1.72885e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000536308
  iter    15 energy =  -76.4467008847 delta = 6.47331e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000536308
  iter    16 energy =  -76.4467008847 delta = 2.61761e-08

  HOMO is     1  B2 =  -0.297829
  LUMO is     4  A1 =   0.030074

  total scf energy =  -76.4467008847

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000536492
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0122655069
       2   H   0.0055173297  -0.0000000000   0.0061327535
       3   H  -0.0055173297  -0.0000000000   0.0061327535

  Value of the MolecularEnergy:  -76.4467008847


  Gradient of the MolecularEnergy:
      1    0.0085520080
      2    0.0122320077

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 8.425126e-09 (1.000000e-08) (computed)
      gradient_accuracy = 8.425126e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.891485  3.739077  5.145773  0.006636
        2    H    0.445743  0.551395  0.002862
        3    H    0.445743  0.551395  0.002862

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      nsocc = 0
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

    Functional:
      Standard Density Functional: B3LYP
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.1900000000000000
          Object of type VWN1LCFunctional
        +0.8100000000000001
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         39.69 55.55
  NAO:                         0.03  0.03
  calc:                       39.39 55.25
    compute gradient:         11.53 14.28
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  11.49 14.24
        grad:                 11.49 14.23
          integrate:          11.07 13.79
          two-body:            0.18  0.21
    vector:                   27.86 40.97
      density:                 0.02  0.01
      evals:                   0.04  0.03
      extrap:                  0.02  0.04
      fock:                   27.51 40.64
        integrate:            26.78 39.89
        start thread:          0.17  0.17
        stop thread:           0.00  0.02
  input:                       0.27  0.27
    vector:                    0.09  0.09
      density:                 0.01  0.00
      evals:                   0.00  0.01
      extrap:                  0.01  0.01
      fock:                    0.06  0.05
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 13:47:57 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosb3lyp6311gssc2v.qci0000644001335200001440000000150310250460746025131 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsosb3lyp
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  ch2
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosb3lypsto3gc2v.in0000644001335200001440000000310310250460746024711 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "B3LYP"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosb3lypsto3gc2v.out0000644001335200001440000002200210250460746025111 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:47:57 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

  HSOSSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 0 1 1 ]
  socc = [ 0 0 0 0 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_h2ohsosb3lypsto3gc2v
    restart_file  = hsosscf_h2ohsosb3lypsto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309385
  iter     1 energy =  -75.3096746236 delta = 7.73012e-01
  Total integration points = 24639
  Integrated electron density error = -0.000000614295
  iter     2 energy =  -75.3099861214 delta = 8.09073e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000617131
  iter     3 energy =  -75.3100096967 delta = 2.67552e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000619138
  iter     4 energy =  -75.3100128390 delta = 1.03919e-03
  Total integration points = 46071
  Integrated electron density error = 0.000001554230
  iter     5 energy =  -75.3100148764 delta = 3.17827e-04
  Total integration points = 46071
  Integrated electron density error = 0.000001554251
  iter     6 energy =  -75.3100149003 delta = 9.08231e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001554224
  iter     7 energy =  -75.3100149025 delta = 2.68067e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001554226
  iter     8 energy =  -75.3100149027 delta = 8.07662e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001554223
  iter     9 energy =  -75.3100149027 delta = 2.45012e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001554223
  iter    10 energy =  -75.3100149027 delta = 7.49000e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001554223
  iter    11 energy =  -75.3100149027 delta = 2.29606e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001554223
  iter    12 energy =  -75.3100149027 delta = 7.05306e-08
  Total integration points = 46071
  Integrated electron density error = 0.000001554223
  iter    13 energy =  -75.3100149027 delta = 2.17874e-08

  HOMO is     1  B2 =  -0.140444
  LUMO is     4  A1 =   0.345493

  total scf energy =  -75.3100149027

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001554378
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1148740094
       2   H  -0.0376621751   0.0000000000   0.0574370047
       3   H   0.0376621751   0.0000000000   0.0574370047

  Value of the MolecularEnergy:  -75.3100149027


  Gradient of the MolecularEnergy:
      1    0.0984958970
      2   -0.0234804050

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.594784e-09 (1.000000e-08) (computed)
      gradient_accuracy = 6.594784e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.403101  3.748038  4.655064
        2    H    0.201551  0.798449
        3    H    0.201551  0.798449

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      nsocc = 0
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

    Functional:
      Standard Density Functional: B3LYP
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.1900000000000000
          Object of type VWN1LCFunctional
        +0.8100000000000001
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         8.07 9.76
  NAO:                        0.00 0.01
  calc:                       7.82 9.52
    compute gradient:         1.55 1.84
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  1.54 1.83
        grad:                 1.54 1.83
          integrate:          1.39 1.67
          two-body:           0.02 0.03
    vector:                   6.26 7.68
      density:                0.01 0.01
      evals:                  0.01 0.01
      extrap:                 0.05 0.02
      fock:                   6.04 7.49
        integrate:            5.95 7.35
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.24 0.23
    vector:                   0.09 0.09
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.06 0.05
        start thread:         0.02 0.00
        stop thread:          0.00 0.00

  End Time: Sat Apr  6 13:48:06 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosb3lypsto3gc2v.qci0000644001335200001440000000150110250460746025057 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsosb3lyp
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  ch2
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosb3p866311gssc2v.in0000644001335200001440000000310510250460746024574 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "B3P86"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosb3p866311gssc2v.out0000644001335200001440000002336310250460746025005 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:48:06 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 0 1 1 ]
  socc = [ 0 0 0 0 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_h2ohsosb3p866311gssc2v
    restart_file  = hsosscf_h2ohsosb3p866311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222256206
  iter     1 energy =  -76.2774039341 delta = 9.87876e-02
  Total integration points = 11317
  Integrated electron density error = -0.000010699955
  iter     2 energy =  -76.6140602012 delta = 3.92037e-02
  Total integration points = 11317
  Integrated electron density error = -0.000009026296
  iter     3 energy =  -76.6231203354 delta = 6.95749e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004434457
  iter     4 energy =  -76.6239741771 delta = 2.59552e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004447159
  iter     5 energy =  -76.6244042850 delta = 1.00018e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004458543
  iter     6 energy =  -76.6244306572 delta = 3.80723e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000528428
  iter     7 energy =  -76.6244338155 delta = 1.29486e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000528393
  iter     8 energy =  -76.6244341683 delta = 4.90930e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000528415
  iter     9 energy =  -76.6244342248 delta = 1.96219e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000528378
  iter    10 energy =  -76.6244342338 delta = 7.89758e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000528380
  iter    11 energy =  -76.6244342351 delta = 2.94249e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000528381
  iter    12 energy =  -76.6244342353 delta = 1.15926e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000528383
  iter    13 energy =  -76.6244342353 delta = 4.22269e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000528383
  iter    14 energy =  -76.6244342353 delta = 1.57126e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000528383
  iter    15 energy =  -76.6244342353 delta = 5.83571e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000528383
  iter    16 energy =  -76.6244342353 delta = 2.20780e-08

  HOMO is     1  B2 =  -0.319883
  LUMO is     4  A1 =   0.026579

  total scf energy =  -76.6244342353

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000528632
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0096124743
       2   H   0.0074729830   0.0000000000   0.0048062371
       3   H  -0.0074729829  -0.0000000000   0.0048062372

  Value of the MolecularEnergy:  -76.6244342353


  Gradient of the MolecularEnergy:
      1    0.0060535717
      2    0.0144521266

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 8.170385e-09 (1.000000e-08) (computed)
      gradient_accuracy = 8.170385e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.898432  3.740036  5.151706  0.006691
        2    H    0.449216  0.547789  0.002995
        3    H    0.449216  0.547789  0.002995

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      nsocc = 0
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

    Functional:
      Standard Density Functional: B3P86
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.8100000000000001
          Object of type P86CFunctional
        +1.0000000000000000
          Object of type VWN1LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         39.85 55.70
  NAO:                         0.03  0.03
  calc:                       39.55 55.40
    compute gradient:         11.59 14.32
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  11.55 14.28
        grad:                 11.55 14.28
          integrate:          11.12 13.83
          two-body:            0.19  0.21
    vector:                   27.96 41.08
      density:                 0.03  0.01
      evals:                   0.00  0.03
      extrap:                  0.01  0.05
      fock:                   27.66 40.74
        integrate:            26.89 39.99
        start thread:          0.18  0.17
        stop thread:           0.00  0.02
  input:                       0.26  0.26
    vector:                    0.08  0.09
      density:                 0.00  0.00
      evals:                   0.01  0.01
      extrap:                  0.01  0.01
      fock:                    0.05  0.05
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 13:49:02 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosb3p866311gssc2v.qci0000644001335200001440000000150310250460746024742 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsosb3p86
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  ch2
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosb3p86sto3gc2v.in0000644001335200001440000000310310250460746024522 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "B3P86"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosb3p86sto3gc2v.out0000644001335200001440000002200210250460746024722 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:49:02 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

  HSOSSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 0 1 1 ]
  socc = [ 0 0 0 0 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_h2ohsosb3p86sto3gc2v
    restart_file  = hsosscf_h2ohsosb3p86sto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309385
  iter     1 energy =  -75.4992666615 delta = 7.73012e-01
  Total integration points = 24639
  Integrated electron density error = -0.000000616417
  iter     2 energy =  -75.4996087542 delta = 7.95088e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000619436
  iter     3 energy =  -75.4996341247 delta = 2.89815e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000621154
  iter     4 energy =  -75.4996371603 delta = 9.97803e-04
  Total integration points = 46071
  Integrated electron density error = 0.000001554403
  iter     5 energy =  -75.4996389821 delta = 3.73388e-04
  Total integration points = 46071
  Integrated electron density error = 0.000001554428
  iter     6 energy =  -75.4996390304 delta = 1.17564e-04
  Total integration points = 46071
  Integrated electron density error = 0.000001554358
  iter     7 energy =  -75.4996390350 delta = 3.59573e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001554360
  iter     8 energy =  -75.4996390354 delta = 1.10554e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001554354
  iter     9 energy =  -75.4996390354 delta = 3.36107e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001554355
  iter    10 energy =  -75.4996390354 delta = 1.02932e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001554354
  iter    11 energy =  -75.4996390354 delta = 3.15232e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001554354
  iter    12 energy =  -75.4996390354 delta = 9.63446e-08
  Total integration points = 46071
  Integrated electron density error = 0.000001554355
  iter    13 energy =  -75.4996390354 delta = 2.94416e-08

  HOMO is     1  B2 =  -0.160690
  LUMO is     4  A1 =   0.328151

  total scf energy =  -75.4996390354

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001554508
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1108340981
       2   H  -0.0342450309   0.0000000000   0.0554170490
       3   H   0.0342450309   0.0000000000   0.0554170490

  Value of the MolecularEnergy:  -75.4996390354


  Gradient of the MolecularEnergy:
      1    0.0946009386
      2   -0.0194211118

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 9.008505e-09 (1.000000e-08) (computed)
      gradient_accuracy = 9.008505e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.410050  3.748903  4.661147
        2    H    0.205025  0.794975
        3    H    0.205025  0.794975

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      nsocc = 0
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

    Functional:
      Standard Density Functional: B3P86
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.8100000000000001
          Object of type P86CFunctional
        +1.0000000000000000
          Object of type VWN1LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         8.17 9.85
  NAO:                        0.01 0.01
  calc:                       7.94 9.61
    compute gradient:         1.53 1.85
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  1.52 1.84
        grad:                 1.52 1.84
          integrate:          1.38 1.68
          two-body:           0.02 0.03
    vector:                   6.40 7.76
      density:                0.00 0.01
      evals:                  0.02 0.01
      extrap:                 0.03 0.02
      fock:                   6.21 7.57
        integrate:            6.07 7.43
        start thread:         0.01 0.00
        stop thread:          0.00 0.00
  input:                      0.22 0.23
    vector:                   0.08 0.09
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.02 0.01
      fock:                   0.04 0.06
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sat Apr  6 13:49:12 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosb3p86sto3gc2v.qci0000644001335200001440000000150110250460746024670 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsosb3p86
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  ch2
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosb3pw916311gssc2v.in0000644001335200001440000000310610250460746024760 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "B3PW91"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosb3pw916311gssc2v.out0000644001335200001440000002336710250460746025174 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:49:12 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 0 1 1 ]
  socc = [ 0 0 0 0 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_h2ohsosb3pw916311gssc2v
    restart_file  = hsosscf_h2ohsosb3pw916311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222256206
  iter     1 energy =  -76.0725604686 delta = 9.87876e-02
  Total integration points = 11317
  Integrated electron density error = -0.000010728728
  iter     2 energy =  -76.4078716570 delta = 3.91502e-02
  Total integration points = 11317
  Integrated electron density error = -0.000009101632
  iter     3 energy =  -76.4167904671 delta = 6.85616e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004428229
  iter     4 energy =  -76.4176670123 delta = 2.58852e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004441153
  iter     5 energy =  -76.4180861109 delta = 9.87562e-04
  Total integration points = 24639
  Integrated electron density error = -0.000004452168
  iter     6 energy =  -76.4181109543 delta = 3.69374e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000527751
  iter     7 energy =  -76.4181141967 delta = 1.26236e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000527718
  iter     8 energy =  -76.4181145342 delta = 4.82938e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000527741
  iter     9 energy =  -76.4181145898 delta = 1.93577e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000527702
  iter    10 energy =  -76.4181145986 delta = 7.84899e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000527703
  iter    11 energy =  -76.4181145999 delta = 2.96764e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000527704
  iter    12 energy =  -76.4181146000 delta = 1.14989e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000527706
  iter    13 energy =  -76.4181146001 delta = 4.19844e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000527706
  iter    14 energy =  -76.4181146001 delta = 1.63499e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000527706
  iter    15 energy =  -76.4181146001 delta = 6.23411e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000527706
  iter    16 energy =  -76.4181146001 delta = 2.33564e-08

  HOMO is     1  B2 =  -0.298740
  LUMO is     4  A1 =   0.044303

  total scf energy =  -76.4181146001

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000528074
  Total Gradient:
       1   O  -0.0000000007   0.0000000002  -0.0099831200
       2   H   0.0073491881  -0.0000000004   0.0049915603
       3   H  -0.0073491873   0.0000000002   0.0049915597

  Value of the MolecularEnergy:  -76.4181146001


  Gradient of the MolecularEnergy:
      1    0.0063718416
      2    0.0143728482

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 8.575931e-09 (1.000000e-08) (computed)
      gradient_accuracy = 8.575931e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.895998  3.739643  5.149690  0.006666
        2    H    0.447999  0.548980  0.003021
        3    H    0.447999  0.548980  0.003021

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      nsocc = 0
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

    Functional:
      Standard Density Functional: B3PW91
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.8100000000000001
          Object of type PW91CFunctional
        +0.1900000000000000
          Object of type PW92LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         46.41 63.42
  NAO:                         0.03  0.03
  calc:                       46.13 63.12
    compute gradient:         12.09 14.88
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  12.05 14.84
        grad:                 12.05 14.84
          integrate:          11.62 14.39
          two-body:            0.19  0.21
    vector:                   34.04 48.24
      density:                 0.02  0.01
      evals:                   0.04  0.03
      extrap:                  0.05  0.04
      fock:                   33.67 47.90
        integrate:            33.00 47.16
        start thread:          0.15  0.17
        stop thread:           0.01  0.02
  input:                       0.25  0.26
    vector:                    0.08  0.09
      density:                 0.00  0.00
      evals:                   0.00  0.01
      extrap:                  0.02  0.01
      fock:                    0.05  0.05
        start thread:          0.01  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 13:50:15 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosb3pw916311gssc2v.qci0000644001335200001440000000150410250460746025126 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsosb3pw91
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  ch2
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosb3pw91sto3gc2v.in0000644001335200001440000000310410250460746024706 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "B3PW91"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosb3pw91sto3gc2v.out0000644001335200001440000002207610250460746025120 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:50:15 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

  HSOSSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 0 1 1 ]
  socc = [ 0 0 0 0 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_h2ohsosb3pw91sto3gc2v
    restart_file  = hsosscf_h2ohsosb3pw91sto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309385
  iter     1 energy =  -75.2936219518 delta = 7.73012e-01
  Total integration points = 24639
  Integrated electron density error = -0.000000616430
  iter     2 energy =  -75.2939488189 delta = 7.89661e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000619347
  iter     3 energy =  -75.2939734688 delta = 2.83244e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000621480
  iter     4 energy =  -75.2939764336 delta = 9.96833e-04
  Total integration points = 46071
  Integrated electron density error = 0.000001554327
  iter     5 energy =  -75.2939784200 delta = 3.60891e-04
  Total integration points = 46071
  Integrated electron density error = 0.000001554350
  iter     6 energy =  -75.2939784645 delta = 1.13281e-04
  Total integration points = 46071
  Integrated electron density error = 0.000001554302
  iter     7 energy =  -75.2939784687 delta = 3.46343e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001554304
  iter     8 energy =  -75.2939784691 delta = 1.06448e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001554298
  iter     9 energy =  -75.2939784692 delta = 3.23562e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001554299
  iter    10 energy =  -75.2939784692 delta = 9.90772e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001554298
  iter    11 energy =  -75.2939784692 delta = 3.03537e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001554298
  iter    12 energy =  -75.2939784692 delta = 9.28772e-08
  Total integration points = 46071
  Integrated electron density error = 0.000001554299
  iter    13 energy =  -75.2939784692 delta = 2.83679e-08

  HOMO is     1  B2 =  -0.140238
  LUMO is     4  A1 =   0.348193

  total scf energy =  -75.2939784692

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001554452
  Total Gradient:
       1   O  -0.0000000005  -0.0000000026  -0.1115827706
       2   H  -0.0347888228   0.0000000001   0.0557913847
       3   H   0.0347888233   0.0000000024   0.0557913859

  Value of the MolecularEnergy:  -75.2939784692


  Gradient of the MolecularEnergy:
      1    0.0953043198
      2   -0.0200351278

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 8.709163e-09 (1.000000e-08) (computed)
      gradient_accuracy = 8.709163e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.408778  3.748600  4.660178
        2    H    0.204389  0.795611
        3    H    0.204389  0.795611

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      nsocc = 0
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

    Functional:
      Standard Density Functional: B3PW91
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.8100000000000001
          Object of type PW91CFunctional
        +0.1900000000000000
          Object of type PW92LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         13.85 16.54
  NAO:                         0.00  0.01
  calc:                       13.60 16.30
    compute gradient:          2.06  2.45
      nuc rep:                 0.00  0.00
      one electron gradient:   0.00  0.01
      overlap gradient:        0.01  0.00
      two electron gradient:   2.05  2.44
        grad:                  2.05  2.44
          integrate:           1.89  2.28
          two-body:            0.02  0.03
    vector:                   11.54 13.85
      density:                 0.00  0.01
      evals:                   0.02  0.01
      extrap:                  0.02  0.02
      fock:                   11.35 13.66
        integrate:            11.22 13.52
        start thread:          0.00  0.00
        stop thread:           0.00  0.00
  input:                       0.23  0.23
    vector:                    0.08  0.09
      density:                 0.00  0.00
      evals:                   0.00  0.01
      extrap:                  0.02  0.01
      fock:                    0.05  0.05
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 13:50:32 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosb3pw91sto3gc2v.qci0000644001335200001440000000150210250460746025054 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsosb3pw91
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  ch2
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosblyp6311gssc2v.in0000644001335200001440000000310410250460746024677 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "BLYP"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosblyp6311gssc2v.out0000644001335200001440000002347310250460746025113 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:50:32 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 0 1 1 ]
  socc = [ 0 0 0 0 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_h2ohsosblyp6311gssc2v
    restart_file  = hsosscf_h2ohsosblyp6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222256206
  iter     1 energy =  -76.0598231968 delta = 9.87876e-02
  Total integration points = 11317
  Integrated electron density error = -0.000008929864
  iter     2 energy =  -76.4193566158 delta = 4.29180e-02
  Total integration points = 11317
  Integrated electron density error = -0.000009015985
  iter     3 energy =  -76.4243296997 delta = 7.47571e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004360652
  iter     4 energy =  -76.4269752798 delta = 3.30678e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004354744
  iter     5 energy =  -76.4273223716 delta = 7.65201e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000549993
  iter     6 energy =  -76.4273621426 delta = 2.95851e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000550237
  iter     7 energy =  -76.4273633729 delta = 7.50846e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000550114
  iter     8 energy =  -76.4273634516 delta = 2.41788e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000550116
  iter     9 energy =  -76.4273634641 delta = 9.52061e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000550120
  iter    10 energy =  -76.4273634667 delta = 4.19813e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000550125
  iter    11 energy =  -76.4273634671 delta = 1.81099e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000550126
  iter    12 energy =  -76.4273634672 delta = 7.72589e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000550126
  iter    13 energy =  -76.4273634673 delta = 3.43767e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000550125
  iter    14 energy =  -76.4273634673 delta = 1.52106e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000550125
  iter    15 energy =  -76.4273634673 delta = 6.74030e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000550125
  iter    16 energy =  -76.4273634673 delta = 3.00832e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000550125
  iter    17 energy =  -76.4273634673 delta = 1.34288e-08

  HOMO is     1  B2 =  -0.232305
  LUMO is     4  A1 =   0.008034

  total scf energy =  -76.4273634673

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000550344
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0239212319
       2   H  -0.0019721864  -0.0000000000   0.0119606159
       3   H   0.0019721864  -0.0000000000   0.0119606160

  Value of the MolecularEnergy:  -76.4273634673


  Gradient of the MolecularEnergy:
      1    0.0193014722
      2    0.0041816073

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.055241e-09 (1.000000e-08) (computed)
      gradient_accuracy = 6.055241e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.880830  3.739998  5.134467  0.006364
        2    H    0.440415  0.556728  0.002857
        3    H    0.440415  0.556728  0.002857

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      nsocc = 0
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

    Functional:
      Standard Density Functional: BLYP
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         41.34 58.59
  NAO:                         0.03  0.03
  calc:                       41.03 58.30
    compute gradient:         11.44 14.09
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  11.40 14.05
        grad:                 11.40 14.05
          integrate:          10.97 13.61
          two-body:            0.19  0.21
    vector:                   29.58 44.20
      density:                 0.01  0.01
      evals:                   0.03  0.03
      extrap:                  0.04  0.05
      fock:                   29.25 43.85
        integrate:            28.45 43.06
        start thread:          0.19  0.17
        stop thread:           0.00  0.02
  input:                       0.28  0.26
    vector:                    0.09  0.09
      density:                 0.01  0.00
      evals:                   0.00  0.01
      extrap:                  0.01  0.01
      fock:                    0.05  0.05
        start thread:          0.01  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 13:51:31 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosblyp6311gssc2v.qci0000644001335200001440000000150210250460746025045 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsosblyp
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  ch2
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosblypsto3gc2v.in0000644001335200001440000000310210250460746024625 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "BLYP"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosblypsto3gc2v.out0000644001335200001440000002211210250460746025030 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:51:31 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

  HSOSSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 0 1 1 ]
  socc = [ 0 0 0 0 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_h2ohsosblypsto3gc2v
    restart_file  = hsosscf_h2ohsosblypsto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309385
  iter     1 energy =  -75.2742148281 delta = 7.73012e-01
  Total integration points = 11317
  Integrated electron density error = 0.000020219586
  iter     2 energy =  -75.2748214862 delta = 1.37470e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020214759
  iter     3 energy =  -75.2748557315 delta = 3.27208e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000616679
  iter     4 energy =  -75.2748526290 delta = 1.26705e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000617382
  iter     5 energy =  -75.2748530376 delta = 2.93095e-04
  Total integration points = 46071
  Integrated electron density error = 0.000001555319
  iter     6 energy =  -75.2748560588 delta = 8.17690e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555325
  iter     7 energy =  -75.2748560608 delta = 2.50840e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555327
  iter     8 energy =  -75.2748560611 delta = 8.43704e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555320
  iter     9 energy =  -75.2748560611 delta = 2.86257e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555320
  iter    10 energy =  -75.2748560611 delta = 1.01955e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555320
  iter    11 energy =  -75.2748560611 delta = 3.64281e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001555320
  iter    12 energy =  -75.2748560611 delta = 1.30837e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001555320
  iter    13 energy =  -75.2748560611 delta = 4.74543e-08
  Total integration points = 46071
  Integrated electron density error = 0.000001555320
  iter    14 energy =  -75.2748560611 delta = 1.66764e-08

  HOMO is     1  B2 =  -0.062307
  LUMO is     4  A1 =   0.298766

  total scf energy =  -75.2748560611

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001555486
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1311971165
       2   H  -0.0473013330   0.0000000000   0.0655985583
       3   H   0.0473013330   0.0000000000   0.0655985583

  Value of the MolecularEnergy:  -75.2748560611


  Gradient of the MolecularEnergy:
      1    0.1133748782
      2   -0.0334419361

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.232287e-09 (1.000000e-08) (computed)
      gradient_accuracy = 6.232287e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.393368  3.753250  4.640118
        2    H    0.196684  0.803316
        3    H    0.196684  0.803316

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      nsocc = 0
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

    Functional:
      Standard Density Functional: BLYP
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         6.78 8.38
  NAO:                        0.00 0.01
  calc:                       6.53 8.14
    compute gradient:         1.43 1.72
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  1.42 1.71
        grad:                 1.42 1.71
          integrate:          1.26 1.55
          two-body:           0.03 0.03
    vector:                   5.10 6.41
      density:                0.01 0.01
      evals:                  0.02 0.01
      extrap:                 0.01 0.02
      fock:                   4.92 6.23
        integrate:            4.74 6.07
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.23 0.23
    vector:                   0.08 0.09
      density:                0.01 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.05 0.05
        start thread:         0.01 0.00
        stop thread:          0.00 0.00

  End Time: Sat Apr  6 13:51:39 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosblypsto3gc2v.qci0000644001335200001440000000150010250460746024773 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsosblyp
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  ch2
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosbp866311gssc2v.in0000644001335200001440000000310410250460746024510 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "BP86"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosbp866311gssc2v.out0000644001335200001440000002360210250460746024716 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:51:39 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 0 1 1 ]
  socc = [ 0 0 0 0 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_h2ohsosbp866311gssc2v
    restart_file  = hsosscf_h2ohsosbp866311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222256206
  iter     1 energy =  -76.0889844472 delta = 9.87876e-02
  Total integration points = 11317
  Integrated electron density error = -0.000009319667
  iter     2 energy =  -76.4377246079 delta = 4.18064e-02
  Total integration points = 11317
  Integrated electron density error = -0.000008849276
  iter     3 energy =  -76.4439185874 delta = 7.70180e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004411939
  iter     4 energy =  -76.4459430770 delta = 3.26431e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004408115
  iter     5 energy =  -76.4464221105 delta = 9.19296e-04
  Total integration points = 24639
  Integrated electron density error = -0.000004413521
  iter     6 energy =  -76.4464703023 delta = 3.59542e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000539997
  iter     7 energy =  -76.4464771409 delta = 9.48433e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000539977
  iter     8 energy =  -76.4464772803 delta = 3.15951e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000539987
  iter     9 energy =  -76.4464773029 delta = 1.27716e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000539979
  iter    10 energy =  -76.4464773069 delta = 5.24521e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000539981
  iter    11 energy =  -76.4464773076 delta = 2.24821e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000539981
  iter    12 energy =  -76.4464773078 delta = 9.05897e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000539984
  iter    13 energy =  -76.4464773078 delta = 3.76799e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000539984
  iter    14 energy =  -76.4464773078 delta = 1.65524e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000539984
  iter    15 energy =  -76.4464773078 delta = 7.14137e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000539984
  iter    16 energy =  -76.4464773078 delta = 3.01719e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000539984
  iter    17 energy =  -76.4464773078 delta = 1.32664e-08

  HOMO is     1  B2 =  -0.241115
  LUMO is     4  A1 =   0.017683

  total scf energy =  -76.4464773078

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000540123
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0226204352
       2   H  -0.0009809643  -0.0000000000   0.0113102176
       3   H   0.0009809643  -0.0000000000   0.0113102176

  Value of the MolecularEnergy:  -76.4464773078


  Gradient of the MolecularEnergy:
      1    0.0180698106
      2    0.0053201379

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.754436e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.754436e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.888617  3.740908  5.141282  0.006427
        2    H    0.444308  0.552679  0.003013
        3    H    0.444308  0.552679  0.003013

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      nsocc = 0
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

    Functional:
      Standard Density Functional: BP86
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type P86CFunctional
        +1.0000000000000000
          Object of type PZ81LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         41.68 58.60
  NAO:                         0.03  0.03
  calc:                       41.37 58.30
    compute gradient:         11.53 14.19
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  11.49 14.15
        grad:                 11.49 14.15
          integrate:          11.06 13.70
          two-body:            0.19  0.21
    vector:                   29.84 44.11
      density:                 0.02  0.01
      evals:                   0.03  0.03
      extrap:                  0.04  0.05
      fock:                   29.48 43.76
        integrate:            28.78 42.97
        start thread:          0.15  0.17
        stop thread:           0.00  0.02
  input:                       0.28  0.27
    vector:                    0.10  0.09
      density:                 0.01  0.00
      evals:                   0.00  0.01
      extrap:                  0.03  0.01
      fock:                    0.06  0.06
        start thread:          0.01  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 13:52:38 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosbp866311gssc2v.qci0000644001335200001440000000150210250460746024656 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsosbp86
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  ch2
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosbp86sto3gc2v.in0000644001335200001440000000310210250460746024436 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "BP86"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosbp86sto3gc2v.out0000644001335200001440000002222010250460746024641 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:52:38 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

  HSOSSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 0 1 1 ]
  socc = [ 0 0 0 0 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_h2ohsosbp86sto3gc2v
    restart_file  = hsosscf_h2ohsosbp86sto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309385
  iter     1 energy =  -75.3072738609 delta = 7.73012e-01
  Total integration points = 11317
  Integrated electron density error = 0.000020254197
  iter     2 energy =  -75.3078999986 delta = 1.33023e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020232003
  iter     3 energy =  -75.3079312108 delta = 3.21096e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000619152
  iter     4 energy =  -75.3079335030 delta = 1.15301e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000619847
  iter     5 energy =  -75.3079339560 delta = 2.97704e-04
  Total integration points = 46071
  Integrated electron density error = 0.000001555470
  iter     6 energy =  -75.3079369457 delta = 8.01325e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555475
  iter     7 energy =  -75.3079369475 delta = 2.34151e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555477
  iter     8 energy =  -75.3079369477 delta = 8.04784e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555470
  iter     9 energy =  -75.3079369477 delta = 2.56675e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555470
  iter    10 energy =  -75.3079369477 delta = 9.18575e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001555470
  iter    11 energy =  -75.3079369477 delta = 3.25549e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001555470
  iter    12 energy =  -75.3079369477 delta = 1.16071e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001555470
  iter    13 energy =  -75.3079369477 delta = 4.18290e-08
  Total integration points = 46071
  Integrated electron density error = 0.000001555470
  iter    14 energy =  -75.3079369477 delta = 1.45451e-08

  HOMO is     1  B2 =  -0.067350
  LUMO is     4  A1 =   0.296418

  total scf energy =  -75.3079369477

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001555634
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1281582447
       2   H  -0.0442868482   0.0000000000   0.0640791224
       3   H   0.0442868482   0.0000000000   0.0640791224

  Value of the MolecularEnergy:  -75.3079369477


  Gradient of the MolecularEnergy:
      1    0.1103535740
      2   -0.0297023154

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.434199e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.434199e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.398499  3.753951  4.644547
        2    H    0.199249  0.800751
        3    H    0.199249  0.800751

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      nsocc = 0
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

    Functional:
      Standard Density Functional: BP86
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type P86CFunctional
        +1.0000000000000000
          Object of type PZ81LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         7.81 9.44
  NAO:                        0.01 0.01
  calc:                       7.57 9.20
    compute gradient:         1.50 1.81
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  1.49 1.80
        grad:                 1.49 1.80
          integrate:          1.35 1.64
          two-body:           0.02 0.03
    vector:                   6.06 7.39
      density:                0.00 0.01
      evals:                  0.00 0.01
      extrap:                 0.03 0.02
      fock:                   5.89 7.20
        integrate:            5.72 7.05
        start thread:         0.00 0.00
        stop thread:          0.01 0.00
  input:                      0.23 0.23
    vector:                   0.09 0.09
      density:                0.01 0.00
      evals:                  0.00 0.01
      extrap:                 0.02 0.01
      fock:                   0.05 0.05
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sat Apr  6 13:52:47 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosbp86sto3gc2v.qci0000644001335200001440000000150010250460746024604 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsosbp86
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  ch2
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosbpw916311gssc2v.in0000644001335200001440000000310510250460746024674 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "BPW91"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosbpw916311gssc2v.out0000644001335200001440000002350010250460746025076 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:52:47 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 0 1 1 ]
  socc = [ 0 0 0 0 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_h2ohsosbpw916311gssc2v
    restart_file  = hsosscf_h2ohsosbpw916311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222256206
  iter     1 energy =  -76.0837989637 delta = 9.87876e-02
  Total integration points = 11317
  Integrated electron density error = -0.000009569894
  iter     2 energy =  -76.4295929463 delta = 4.14460e-02
  Total integration points = 11317
  Integrated electron density error = -0.000008965570
  iter     3 energy =  -76.4358062962 delta = 7.37657e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004409421
  iter     4 energy =  -76.4374513853 delta = 3.10506e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004406712
  iter     5 energy =  -76.4379518936 delta = 9.35044e-04
  Total integration points = 24639
  Integrated electron density error = -0.000004412458
  iter     6 energy =  -76.4379940806 delta = 3.43862e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000539547
  iter     7 energy =  -76.4379968109 delta = 8.93160e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000539527
  iter     8 energy =  -76.4379969400 delta = 3.05387e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000539539
  iter     9 energy =  -76.4379969623 delta = 1.24748e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000539527
  iter    10 energy =  -76.4379969662 delta = 5.14483e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000539530
  iter    11 energy =  -76.4379969669 delta = 2.31724e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000539530
  iter    12 energy =  -76.4379969670 delta = 9.11689e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000539532
  iter    13 energy =  -76.4379969670 delta = 3.70395e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000539533
  iter    14 energy =  -76.4379969670 delta = 1.70086e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000539533
  iter    15 energy =  -76.4379969670 delta = 7.25600e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000539533
  iter    16 energy =  -76.4379969670 delta = 2.85427e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000539533
  iter    17 energy =  -76.4379969670 delta = 1.54652e-08

  HOMO is     1  B2 =  -0.237736
  LUMO is     4  A1 =   0.021275

  total scf energy =  -76.4379969670

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000539673
  Total Gradient:
       1   O  -0.0000000010   0.0000000003  -0.0205630102
       2   H   0.0006469400  -0.0000000006   0.0102815055
       3   H  -0.0006469389   0.0000000003   0.0102815047

  Value of the MolecularEnergy:  -76.4379969670


  Gradient of the MolecularEnergy:
      1    0.0161093505
      2    0.0072138129

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.475548e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.475548e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.886875  3.740708  5.139757  0.006410
        2    H    0.443437  0.553506  0.003057
        3    H    0.443437  0.553506  0.003057

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      nsocc = 0
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

    Functional:
      Standard Density Functional: BPW91
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type PW91CFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         47.41 65.24
  NAO:                         0.03  0.03
  calc:                       47.11 64.95
    compute gradient:         11.96 14.68
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  11.92 14.64
        grad:                 11.91 14.64
          integrate:          11.48 14.19
          two-body:            0.20  0.21
    vector:                   35.15 50.26
      density:                 0.00  0.01
      evals:                   0.02  0.03
      extrap:                  0.07  0.05
      fock:                   34.81 49.91
        integrate:            34.06 49.12
        start thread:          0.17  0.17
        stop thread:           0.00  0.02
  input:                       0.27  0.26
    vector:                    0.09  0.09
      density:                 0.01  0.00
      evals:                   0.00  0.01
      extrap:                  0.02  0.01
      fock:                    0.04  0.05
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 13:53:52 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosbpw916311gssc2v.qci0000644001335200001440000000150310250460746025042 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsosbpw91
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  ch2
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosbpw91sto3gc2v.in0000644001335200001440000000310310250460746024622 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "BPW91"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosbpw91sto3gc2v.out0000644001335200001440000002220610250460746025030 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:53:53 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

  HSOSSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 0 1 1 ]
  socc = [ 0 0 0 0 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_h2ohsosbpw91sto3gc2v
    restart_file  = hsosscf_h2ohsosbpw91sto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309385
  iter     1 energy =  -75.3011126331 delta = 7.73012e-01
  Total integration points = 11317
  Integrated electron density error = 0.000020273067
  iter     2 energy =  -75.3017090124 delta = 1.28283e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020244145
  iter     3 energy =  -75.3017381890 delta = 3.15995e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000619188
  iter     4 energy =  -75.3017328180 delta = 1.03956e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000619847
  iter     5 energy =  -75.3017331776 delta = 2.85371e-04
  Total integration points = 46071
  Integrated electron density error = 0.000001555396
  iter     6 energy =  -75.3017358607 delta = 8.09788e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555401
  iter     7 energy =  -75.3017358626 delta = 2.48571e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555404
  iter     8 energy =  -75.3017358629 delta = 8.86068e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555396
  iter     9 energy =  -75.3017358629 delta = 2.90086e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555396
  iter    10 energy =  -75.3017358629 delta = 1.03727e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555396
  iter    11 energy =  -75.3017358629 delta = 3.67595e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001555396
  iter    12 energy =  -75.3017358629 delta = 1.31416e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001555396
  iter    13 energy =  -75.3017358629 delta = 4.70484e-08
  Total integration points = 46071
  Integrated electron density error = 0.000001555396
  iter    14 energy =  -75.3017358629 delta = 1.65135e-08

  HOMO is     1  B2 =  -0.066628
  LUMO is     4  A1 =   0.297657

  total scf energy =  -75.3017358629

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001555561
  Total Gradient:
       1   O  -0.0000000007  -0.0000000032  -0.1267337550
       2   H  -0.0434951194   0.0000000002   0.0633668767
       3   H   0.0434951201   0.0000000030   0.0633668783

  Value of the MolecularEnergy:  -75.3017358629


  Gradient of the MolecularEnergy:
      1    0.1090652993
      2   -0.0289094218

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.113953e-09 (1.000000e-08) (computed)
      gradient_accuracy = 6.113953e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.400989  3.753915  4.647074
        2    H    0.200495  0.799505
        3    H    0.200495  0.799505

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      nsocc = 0
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

    Functional:
      Standard Density Functional: BPW91
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type PW91CFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         12.25 14.78
  NAO:                         0.01  0.01
  calc:                       12.02 14.54
    compute gradient:          1.91  2.30
      nuc rep:                 0.00  0.00
      one electron gradient:   0.01  0.01
      overlap gradient:        0.00  0.00
      two electron gradient:   1.90  2.29
        grad:                  1.90  2.29
          integrate:           1.75  2.13
          two-body:            0.02  0.03
    vector:                   10.11 12.24
      density:                 0.00  0.01
      evals:                   0.01  0.01
      extrap:                  0.04  0.02
      fock:                    9.91 12.05
        integrate:             9.79 11.90
        start thread:          0.00  0.00
        stop thread:           0.00  0.00
  input:                       0.22  0.23
    vector:                    0.08  0.09
      density:                 0.00  0.00
      evals:                   0.02  0.01
      extrap:                  0.01  0.01
      fock:                    0.04  0.05
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 13:54:07 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosbpw91sto3gc2v.qci0000644001335200001440000000150110250460746024770 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsosbpw91
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  ch2
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsoshf6311gssc2v.in0000644001335200001440000000272610250460746024337 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsoshf6311gssc2v.out0000644001335200001440000001555610250460746024545 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:54:07 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 0 1 0 ]
  socc = [ 1 0 0 1 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_h2ohsoshf6311gssc2v
    restart_file  = hsosscf_h2ohsoshf6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    9.1571164588

  iter     1 energy =  -73.2253543646 delta = 7.26023e-01
  iter     2 energy =  -75.7706304525 delta = 6.92448e-01
  iter     3 energy =  -75.8002283987 delta = 1.88643e-02
  iter     4 energy =  -75.8045247665 delta = 6.02316e-03
  iter     5 energy =  -75.8053270210 delta = 3.39967e-03
  iter     6 energy =  -75.8054612250 delta = 2.32136e-03
  iter     7 energy =  -75.8054636653 delta = 1.63475e-04
  iter     8 energy =  -75.8054640673 delta = 6.97649e-05
  iter     9 energy =  -75.8054640867 delta = 9.26421e-06
  iter    10 energy =  -75.8054640879 delta = 4.05053e-06
  iter    11 energy =  -75.8054640880 delta = 6.44868e-07
  iter    12 energy =  -75.8054640880 delta = 3.96101e-07
  iter    13 energy =  -75.8054640880 delta = 1.34222e-07
  iter    14 energy =  -75.8054640880 delta = 3.65531e-08

  HOMO is     4  A1 =  -0.008051
  LUMO is     2  B1 =   0.168891

  total scf energy =  -75.8054640880

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O   0.0000000000   0.0000000000  -0.0926170669
       2   H  -0.0591306916   0.0000000000   0.0463085334
       3   H   0.0591306916  -0.0000000000   0.0463085334

  Value of the MolecularEnergy:  -75.8054640880


  Gradient of the MolecularEnergy:
      1    0.0853372985
      2   -0.0633795518

  Function Parameters:
    value_accuracy    = 7.090341e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.090341e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3693729440]
         2     H [    0.7839758990     0.0000000000    -0.1846864720]
         3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.96000    1    2         O-H
      STRE       s2     0.96000    1    3         O-H
    Bends:
      BEND       b1   109.50000    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 30
    nshell = 13
    nprim  = 24
    name = "6-311G**"
  SCF Parameters:
    maxiter = 100
    density_reset_frequency = 10
    level_shift = 0.250000

  HSOSSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    nsocc = 2
    docc = [ 3 0 1 0 ]
    socc = [ 1 0 0 1 ]

                               CPU Wall
mpqc:                         0.97 1.02
  calc:                       0.71 0.75
    compute gradient:         0.22 0.25
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.01 0.01
      two electron gradient:  0.18 0.21
    vector:                   0.49 0.50
      density:                0.01 0.01
      evals:                  0.01 0.02
      extrap:                 0.03 0.03
      fock:                   0.41 0.41
        start thread:         0.16 0.15
        stop thread:          0.00 0.02
  input:                      0.26 0.26
    vector:                   0.08 0.09
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.06 0.05
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sat Apr  6 13:54:08 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsoshf6311gssc2v.qci0000644001335200001440000000150010250460746024472 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsoshf
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  ch2
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsoshfb6311gssc2v.in0000644001335200001440000000310310250460746024467 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFB"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsoshfb6311gssc2v.out0000644001335200001440000002336410250460746024703 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:54:08 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 0 1 1 ]
  socc = [ 0 0 0 0 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_h2ohsoshfb6311gssc2v
    restart_file  = hsosscf_h2ohsoshfb6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222256206
  iter     1 energy =  -75.7200143571 delta = 9.87876e-02
  Total integration points = 11317
  Integrated electron density error = -0.000008551323
  iter     2 energy =  -76.0769478794 delta = 4.33624e-02
  Total integration points = 11317
  Integrated electron density error = -0.000009129189
  iter     3 energy =  -76.0817026309 delta = 8.61150e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004361312
  iter     4 energy =  -76.0866150214 delta = 3.71142e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004357169
  iter     5 energy =  -76.0867422765 delta = 5.67959e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000546684
  iter     6 energy =  -76.0867769982 delta = 2.66310e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000546975
  iter     7 energy =  -76.0867787143 delta = 8.10828e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000546862
  iter     8 energy =  -76.0867787881 delta = 2.43120e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000546855
  iter     9 energy =  -76.0867788005 delta = 9.12788e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000546858
  iter    10 energy =  -76.0867788025 delta = 3.97098e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000546864
  iter    11 energy =  -76.0867788029 delta = 1.72235e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000546865
  iter    12 energy =  -76.0867788030 delta = 7.38910e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000546865
  iter    13 energy =  -76.0867788030 delta = 3.26190e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000546864
  iter    14 energy =  -76.0867788030 delta = 1.45844e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000546864
  iter    15 energy =  -76.0867788030 delta = 6.47294e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000546864
  iter    16 energy =  -76.0867788030 delta = 2.94122e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000546864
  iter    17 energy =  -76.0867788030 delta = 1.29861e-08

  HOMO is     1  B2 =  -0.199952
  LUMO is     4  A1 =   0.034664

  total scf energy =  -76.0867788030

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000547110
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0350394345
       2   H  -0.0093775701  -0.0000000000   0.0175197173
       3   H   0.0093775701  -0.0000000000   0.0175197173

  Value of the MolecularEnergy:  -76.0867788030


  Gradient of the MolecularEnergy:
      1    0.0296090211
      2   -0.0039012318

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.344877e-09 (1.000000e-08) (computed)
      gradient_accuracy = 6.344877e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.866941  3.738858  5.121890  0.006192
        2    H    0.433470  0.563735  0.002795
        3    H    0.433470  0.563735  0.002795

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      nsocc = 0
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

    Functional:
      Standard Density Functional: HFB
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         39.53 56.56
  NAO:                         0.03  0.03
  calc:                       39.24 56.26
    compute gradient:         11.34 13.96
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  11.30 13.92
        grad:                 11.30 13.92
          integrate:          10.88 13.47
          two-body:            0.18  0.21
    vector:                   27.90 42.29
      density:                 0.03  0.01
      evals:                   0.04  0.03
      extrap:                  0.04  0.05
      fock:                   27.55 41.95
        integrate:            26.77 41.17
        start thread:          0.19  0.17
        stop thread:           0.00  0.02
  input:                       0.26  0.26
    vector:                    0.08  0.09
      density:                 0.01  0.00
      evals:                   0.00  0.01
      extrap:                  0.03  0.01
      fock:                    0.04  0.05
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 13:55:05 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsoshfb6311gssc2v.qci0000644001335200001440000000150110250460746024635 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsoshfb
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  ch2
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsoshfbsto3gc2v.in0000644001335200001440000000310110250460746024415 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFB"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsoshfbsto3gc2v.out0000644001335200001440000002200310250460746024620 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:55:05 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

  HSOSSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 0 1 1 ]
  socc = [ 0 0 0 0 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_h2ohsoshfbsto3gc2v
    restart_file  = hsosscf_h2ohsoshfbsto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309385
  iter     1 energy =  -74.9348357961 delta = 7.73012e-01
  Total integration points = 11317
  Integrated electron density error = 0.000020044193
  iter     2 energy =  -74.9357029691 delta = 1.92247e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020093970
  iter     3 energy =  -74.9358078995 delta = 4.81576e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000613428
  iter     4 energy =  -74.9358104547 delta = 1.22037e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000614083
  iter     5 energy =  -74.9358106910 delta = 2.76175e-04
  Total integration points = 46071
  Integrated electron density error = 0.000001555527
  iter     6 energy =  -74.9358143469 delta = 9.19708e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555534
  iter     7 energy =  -74.9358143502 delta = 3.15797e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555537
  iter     8 energy =  -74.9358143506 delta = 1.13493e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555530
  iter     9 energy =  -74.9358143507 delta = 4.07407e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555531
  iter    10 energy =  -74.9358143507 delta = 1.54690e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555531
  iter    11 energy =  -74.9358143507 delta = 5.45999e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001555530
  iter    12 energy =  -74.9358143507 delta = 1.92932e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001555530
  iter    13 energy =  -74.9358143507 delta = 6.99154e-08
  Total integration points = 46071
  Integrated electron density error = 0.000001555530
  iter    14 energy =  -74.9358143507 delta = 2.40982e-08

  HOMO is     1  B2 =  -0.026641
  LUMO is     4  A1 =   0.331428

  total scf energy =  -74.9358143507

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001555696
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1448282863
       2   H  -0.0554767574   0.0000000000   0.0724141431
       3   H   0.0554767574   0.0000000000   0.0724141431

  Value of the MolecularEnergy:  -74.9358143507


  Gradient of the MolecularEnergy:
      1    0.1258260168
      2   -0.0419552178

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 9.379326e-09 (1.000000e-08) (computed)
      gradient_accuracy = 9.379326e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.370249  3.752557  4.617692
        2    H    0.185125  0.814875
        3    H    0.185125  0.814875

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      nsocc = 0
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

    Functional:
      Standard Density Functional: HFB
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         5.40 6.76
  NAO:                        0.01 0.01
  calc:                       5.16 6.52
    compute gradient:         1.31 1.58
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  1.30 1.57
        grad:                 1.30 1.57
          integrate:          1.14 1.41
          two-body:           0.03 0.03
    vector:                   3.85 4.94
      density:                0.00 0.01
      evals:                  0.01 0.01
      extrap:                 0.04 0.02
      fock:                   3.66 4.75
        integrate:            3.50 4.60
        start thread:         0.01 0.00
        stop thread:          0.00 0.00
  input:                      0.23 0.23
    vector:                   0.09 0.09
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.02 0.01
      fock:                   0.06 0.05
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sat Apr  6 13:55:12 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsoshfbsto3gc2v.qci0000644001335200001440000000147710250460746024601 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsoshfb
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  ch2
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsoshfg966311gssc2v.in0000644001335200001440000000310510250460746024655 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFG96"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsoshfg966311gssc2v.out0000644001335200001440000002325710250460746025070 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:55:12 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 0 1 1 ]
  socc = [ 0 0 0 0 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_h2ohsoshfg966311gssc2v
    restart_file  = hsosscf_h2ohsoshfg966311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222256206
  iter     1 energy =  -75.7250979862 delta = 9.87876e-02
  Total integration points = 11317
  Integrated electron density error = -0.000009033527
  iter     2 energy =  -76.0797678565 delta = 4.26210e-02
  Total integration points = 11317
  Integrated electron density error = -0.000008988640
  iter     3 energy =  -76.0856343601 delta = 8.37064e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004395967
  iter     4 energy =  -76.0892058862 delta = 3.59809e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004394108
  iter     5 energy =  -76.0894930603 delta = 7.64349e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000546437
  iter     6 energy =  -76.0895393704 delta = 3.43113e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000546655
  iter     7 energy =  -76.0895413067 delta = 1.03060e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000546649
  iter     8 energy =  -76.0895414656 delta = 3.44068e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000546679
  iter     9 energy =  -76.0895414906 delta = 1.35771e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000546685
  iter    10 energy =  -76.0895414953 delta = 5.80591e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000546687
  iter    11 energy =  -76.0895414962 delta = 2.42205e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000546686
  iter    12 energy =  -76.0895414964 delta = 9.99098e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000546687
  iter    13 energy =  -76.0895414964 delta = 4.30265e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000546687
  iter    14 energy =  -76.0895414964 delta = 1.85497e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000546686
  iter    15 energy =  -76.0895414964 delta = 7.78607e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000546687
  iter    16 energy =  -76.0895414964 delta = 3.43152e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000546687
  iter    17 energy =  -76.0895414964 delta = 1.40452e-08

  HOMO is     1  B2 =  -0.201021
  LUMO is     4  A1 =   0.055704

  total scf energy =  -76.0895414964

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000546904
  Total Gradient:
       1   O  -0.0000000002   0.0000000007  -0.0329331616
       2   H  -0.0082140514  -0.0000000004   0.0164665805
       3   H   0.0082140516  -0.0000000003   0.0164665810

  Value of the MolecularEnergy:  -76.0895414964


  Gradient of the MolecularEnergy:
      1    0.0277056292
      2   -0.0027398851

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 7.223967e-09 (1.000000e-08) (computed)
      gradient_accuracy = 7.223967e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.871398  3.739101  5.126112  0.006186
        2    H    0.435699  0.561465  0.002836
        3    H    0.435699  0.561465  0.002836

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      nsocc = 0
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

    Functional:
      Standard Density Functional: HFG96
      Sum of Functionals:
        +1.0000000000000000
          Object of type G96XFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         39.75 56.79
  NAO:                         0.03  0.03
  calc:                       39.45 56.49
    compute gradient:         11.27 14.02
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  11.23 13.98
        grad:                 11.23 13.98
          integrate:          10.81 13.53
          two-body:            0.19  0.21
    vector:                   28.18 42.47
      density:                 0.01  0.01
      evals:                   0.05  0.03
      extrap:                  0.04  0.05
      fock:                   27.83 42.12
        integrate:            27.02 41.33
        start thread:          0.18  0.17
        stop thread:           0.00  0.02
  input:                       0.26  0.27
    vector:                    0.08  0.09
      density:                 0.01  0.00
      evals:                   0.01  0.01
      extrap:                  0.01  0.01
      fock:                    0.04  0.06
        start thread:          0.01  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 13:56:09 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsoshfg966311gssc2v.qci0000644001335200001440000000150310250460746025023 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsoshfg96
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  ch2
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsoshfg96sto3gc2v.in0000644001335200001440000000310310250460746024603 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFG96"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsoshfg96sto3gc2v.out0000644001335200001440000002167610250460746025023 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:56:09 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

  HSOSSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 0 1 1 ]
  socc = [ 0 0 0 0 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_h2ohsoshfg96sto3gc2v
    restart_file  = hsosscf_h2ohsoshfg96sto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309385
  iter     1 energy =  -74.9413395209 delta = 7.73012e-01
  Total integration points = 11317
  Integrated electron density error = 0.000020077913
  iter     2 energy =  -74.9421097570 delta = 1.79930e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020118276
  iter     3 energy =  -74.9421941320 delta = 4.46824e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000612491
  iter     4 energy =  -74.9421955803 delta = 1.25638e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000613143
  iter     5 energy =  -74.9421958201 delta = 2.76648e-04
  Total integration points = 46071
  Integrated electron density error = 0.000001555432
  iter     6 energy =  -74.9421966082 delta = 9.10911e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555438
  iter     7 energy =  -74.9421966116 delta = 3.20479e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555441
  iter     8 energy =  -74.9421966120 delta = 1.11939e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555434
  iter     9 energy =  -74.9421966120 delta = 3.91054e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555435
  iter    10 energy =  -74.9421966120 delta = 1.33186e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555435
  iter    11 energy =  -74.9421966120 delta = 4.59873e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001555434
  iter    12 energy =  -74.9421966120 delta = 1.62581e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001555434
  iter    13 energy =  -74.9421966120 delta = 5.86653e-08
  Total integration points = 46071
  Integrated electron density error = 0.000001555434
  iter    14 energy =  -74.9421966120 delta = 2.02985e-08

  HOMO is     1  B2 =  -0.028266
  LUMO is     4  A1 =   0.332203

  total scf energy =  -74.9421966120

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001555602
  Total Gradient:
       1   O  -0.0000000001  -0.0000000000  -0.1435143989
       2   H  -0.0546856869   0.0000000001   0.0717571994
       3   H   0.0546856870  -0.0000000000   0.0717571995

  Value of the MolecularEnergy:  -74.9421966120


  Gradient of the MolecularEnergy:
      1    0.1246252417
      2   -0.0411299168

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 7.773357e-09 (1.000000e-08) (computed)
      gradient_accuracy = 7.773357e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.374281  3.752530  4.621752
        2    H    0.187141  0.812859
        3    H    0.187141  0.812859

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      nsocc = 0
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

    Functional:
      Standard Density Functional: HFG96
      Sum of Functionals:
        +1.0000000000000000
          Object of type G96XFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         5.60 6.92
  NAO:                        0.00 0.01
  calc:                       5.37 6.68
    compute gradient:         1.32 1.58
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  1.31 1.57
        grad:                 1.31 1.57
          integrate:          1.15 1.42
          two-body:           0.02 0.03
    vector:                   4.05 5.09
      density:                0.00 0.01
      evals:                  0.00 0.01
      extrap:                 0.04 0.02
      fock:                   3.86 4.91
        integrate:            3.68 4.76
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.22 0.23
    vector:                   0.08 0.09
      density:                0.01 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.05 0.05
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sat Apr  6 13:56:16 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsoshfg96sto3gc2v.qci0000644001335200001440000000150110250460746024751 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsoshfg96
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  ch2
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsoshfk6311gssc2v.in0000644001335200001440000000310310250460746024500 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFK"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsoshfk6311gssc2v.out0000644001335200001440000002250210250460746024705 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:56:16 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 0 1 1 ]
  socc = [ 0 0 0 0 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_h2ohsoshfk6311gssc2v
    restart_file  = hsosscf_h2ohsoshfk6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222256206
  iter     1 energy =  -75.7283928155 delta = 9.87876e-02
  Total integration points = 11317
  Integrated electron density error = -0.000013249455
  iter     2 energy =  -76.0230744010 delta = 3.28226e-02
  Total integration points = 11317
  Integrated electron density error = -0.000010214705
  iter     3 energy =  -76.0415239802 delta = 7.48692e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004493905
  iter     4 energy =  -76.0449076144 delta = 3.22180e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004563734
  iter     5 energy =  -76.0455899430 delta = 1.64952e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004587498
  iter     6 energy =  -76.0456660117 delta = 6.01530e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000485541
  iter     7 energy =  -76.0456755361 delta = 2.40650e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000485625
  iter     8 energy =  -76.0456767461 delta = 8.18853e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000485679
  iter     9 energy =  -76.0456769612 delta = 3.48336e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000485640
  iter    10 energy =  -76.0456769868 delta = 1.27234e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000485639
  iter    11 energy =  -76.0456769890 delta = 4.12360e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000485643
  iter    12 energy =  -76.0456769891 delta = 1.26266e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000485642
  iter    13 energy =  -76.0456769891 delta = 2.66893e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000485641
  iter    14 energy =  -76.0456769891 delta = 7.38394e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000485641
  iter    15 energy =  -76.0456769891 delta = 2.00379e-08

  HOMO is     1  B2 =  -0.497601
  LUMO is     4  A1 =   0.150997

  total scf energy =  -76.0456769891

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000485476
  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0142374501
       2   H   0.0231235974  -0.0000000000  -0.0071187250
       3   H  -0.0231235974  -0.0000000000  -0.0071187250

  Value of the MolecularEnergy:  -76.0456769891


  Gradient of the MolecularEnergy:
      1   -0.0160090256
      2    0.0314279262

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.998717e-09 (1.000000e-08) (computed)
      gradient_accuracy = 6.998717e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.905149  3.736351  5.161302  0.007496
        2    H    0.452574  0.544600  0.002825
        3    H    0.452574  0.544600  0.002825

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      nsocc = 0
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

    Functional:
      Standard Density Functional: HFK
      Sum of Functionals:
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         11.24 12.17
  NAO:                         0.03  0.03
  calc:                       10.94 11.87
    compute gradient:          2.35  2.71
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:   2.31  2.67
        grad:                  2.31  2.67
          integrate:           1.89  2.22
          two-body:            0.19  0.21
    vector:                    8.59  9.15
      density:                 0.00  0.01
      evals:                   0.02  0.03
      extrap:                  0.04  0.04
      fock:                    8.27  8.82
        integrate:             7.59  8.12
        start thread:          0.12  0.16
        stop thread:           0.00  0.02
  input:                       0.27  0.27
    vector:                    0.09  0.09
      density:                 0.00  0.00
      evals:                   0.00  0.01
      extrap:                  0.01  0.01
      fock:                    0.06  0.05
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 13:56:28 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsoshfk6311gssc2v.qci0000644001335200001440000000150110250460746024646 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsoshfk
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  ch2
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsoshfksto3gc2v.in0000644001335200001440000000310110250460746024426 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFK"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsoshfksto3gc2v.out0000644001335200001440000001667610250460746024654 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:56:28 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

  HSOSSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 0 1 1 ]
  socc = [ 0 0 0 0 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_h2ohsoshfksto3gc2v
    restart_file  = hsosscf_h2ohsoshfksto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309385
  iter     1 energy =  -74.9607024827 delta = 7.73012e-01
  Total integration points = 46071
  Integrated electron density error = 0.000001551687
  iter     2 energy =  -74.9607024827 delta = 1.07402e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001551687
  iter     3 energy =  -74.9607024827 delta = 6.52020e-08
  Total integration points = 46071
  Integrated electron density error = 0.000001551687
  iter     4 energy =  -74.9607024827 delta = 3.45992e-08

  HOMO is     1  B2 =  -0.386942
  LUMO is     4  A1 =   0.592900

  total scf energy =  -74.9607024827

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001551847
  Total Gradient:
       1   O   0.0000000000   0.0000000000  -0.0729842477
       2   H  -0.0120904562  -0.0000000000   0.0364921239
       3   H   0.0120904562  -0.0000000000   0.0364921239

  Value of the MolecularEnergy:  -74.9607024827


  Gradient of the MolecularEnergy:
      1    0.0601402085
      2    0.0033737908

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.997386e-09 (1.000000e-08) (computed)
      gradient_accuracy = 6.997386e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.404502  3.732558  4.671944
        2    H    0.202251  0.797749
        3    H    0.202251  0.797749

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      nsocc = 0
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

    Functional:
      Standard Density Functional: HFK
      Sum of Functionals:
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         1.79 1.97
  NAO:                        0.01 0.01
  calc:                       1.55 1.73
    compute gradient:         0.74 0.86
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.73 0.85
        grad:                 0.73 0.85
          integrate:          0.58 0.69
          two-body:           0.02 0.03
    vector:                   0.81 0.87
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.67 0.72
        integrate:            0.60 0.67
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.23 0.23
    vector:                   0.09 0.09
      density:                0.00 0.00
      evals:                  0.02 0.01
      extrap:                 0.02 0.01
      fock:                   0.05 0.06
        start thread:         0.00 0.00
        stop thread:          0.01 0.00

  End Time: Sat Apr  6 13:56:30 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsoshfksto3gc2v.qci0000644001335200001440000000147710250460746024612 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsoshfk
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  ch2
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsoshfs6311gssc2v.in0000644001335200001440000000310310250460746024510 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsoshfs6311gssc2v.out0000644001335200001440000002325410250460746024722 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:56:30 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 0 1 1 ]
  socc = [ 0 0 0 0 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_h2ohsoshfs6311gssc2v
    restart_file  = hsosscf_h2ohsoshfs6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222256206
  iter     1 energy =  -74.8325689877 delta = 9.87876e-02
  Total integration points = 11317
  Integrated electron density error = -0.000007008449
  iter     2 energy =  -75.2090090847 delta = 4.53747e-02
  Total integration points = 11317
  Integrated electron density error = -0.000008313016
  iter     3 energy =  -75.2124811703 delta = 9.81609e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004351856
  iter     4 energy =  -75.2195954216 delta = 3.76336e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004344242
  iter     5 energy =  -75.2196369878 delta = 5.92510e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000528145
  iter     6 energy =  -75.2196702861 delta = 2.57733e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000528466
  iter     7 energy =  -75.2196730002 delta = 8.31852e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000528393
  iter     8 energy =  -75.2196730788 delta = 2.37494e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000528390
  iter     9 energy =  -75.2196730887 delta = 8.23608e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000528391
  iter    10 energy =  -75.2196730903 delta = 3.56073e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000528397
  iter    11 energy =  -75.2196730907 delta = 1.56197e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000528397
  iter    12 energy =  -75.2196730907 delta = 6.72381e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000528397
  iter    13 energy =  -75.2196730907 delta = 2.94477e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000528397
  iter    14 energy =  -75.2196730907 delta = 1.30882e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000528397
  iter    15 energy =  -75.2196730907 delta = 5.96724e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000528397
  iter    16 energy =  -75.2196730907 delta = 2.60594e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000528397
  iter    17 energy =  -75.2196730907 delta = 1.32765e-08

  HOMO is     1  B2 =  -0.188536
  LUMO is     4  A1 =   0.045193

  total scf energy =  -75.2196730907

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000528627
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0350752314
       2   H  -0.0123601774   0.0000000000   0.0175376157
       3   H   0.0123601774  -0.0000000000   0.0175376157

  Value of the MolecularEnergy:  -75.2196730907


  Gradient of the MolecularEnergy:
      1    0.0302516473
      2   -0.0084991280

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.267050e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.267050e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.904624  3.735527  5.162463  0.006634
        2    H    0.452312  0.544659  0.003029
        3    H    0.452312  0.544659  0.003029

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      nsocc = 0
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         13.12 14.19
  NAO:                         0.03  0.03
  calc:                       12.82 13.90
    compute gradient:          2.40  2.71
      nuc rep:                 0.00  0.00
      one electron gradient:   0.02  0.03
      overlap gradient:        0.02  0.01
      two electron gradient:   2.36  2.67
        grad:                  2.36  2.67
          integrate:           1.93  2.22
          two-body:            0.19  0.21
    vector:                   10.42 11.18
      density:                 0.00  0.01
      evals:                   0.02  0.03
      extrap:                  0.04  0.05
      fock:                   10.10 10.84
        integrate:             9.31 10.06
        start thread:          0.17  0.18
        stop thread:           0.00  0.02
  input:                       0.26  0.26
    vector:                    0.09  0.09
      density:                 0.01  0.00
      evals:                   0.00  0.01
      extrap:                  0.03  0.01
      fock:                    0.04  0.05
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 13:56:44 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsoshfs6311gssc2v.qci0000644001335200001440000000150110250460746024656 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsoshfs
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  ch2
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsoshfssto3gc2v.in0000644001335200001440000000310110250460746024436 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsoshfssto3gc2v.out0000644001335200001440000002167410250460746024656 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:56:44 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

  HSOSSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 0 1 1 ]
  socc = [ 0 0 0 0 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_h2ohsoshfssto3gc2v
    restart_file  = hsosscf_h2ohsoshfssto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309385
  iter     1 energy =  -74.0570846006 delta = 7.73012e-01
  Total integration points = 24639
  Integrated electron density error = -0.000000632856
  iter     2 energy =  -74.0575111638 delta = 8.82306e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000638378
  iter     3 energy =  -74.0575297590 delta = 2.41818e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000639373
  iter     4 energy =  -74.0575327962 delta = 9.51215e-04
  Total integration points = 46071
  Integrated electron density error = 0.000001552732
  iter     5 energy =  -74.0575282509 delta = 1.73979e-04
  Total integration points = 46071
  Integrated electron density error = 0.000001552745
  iter     6 energy =  -74.0575282599 delta = 5.20119e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001552732
  iter     7 energy =  -74.0575282608 delta = 1.70466e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001552734
  iter     8 energy =  -74.0575282609 delta = 5.90113e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001552734
  iter     9 energy =  -74.0575282609 delta = 2.10041e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001552730
  iter    10 energy =  -74.0575282609 delta = 7.55142e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001552730
  iter    11 energy =  -74.0575282609 delta = 2.73147e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001552730
  iter    12 energy =  -74.0575282609 delta = 9.90441e-08
  Total integration points = 46071
  Integrated electron density error = 0.000001552731
  iter    13 energy =  -74.0575282609 delta = 3.60982e-08
  Total integration points = 46071
  Integrated electron density error = 0.000001552731
  iter    14 energy =  -74.0575282609 delta = 1.29265e-08

  HOMO is     1  B2 =   0.009260
  LUMO is     4  A1 =   0.364634

  total scf energy =  -74.0575282609

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001552894
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1296839012
       2   H  -0.0481509778   0.0000000000   0.0648419506
       3   H   0.0481509778   0.0000000000   0.0648419506

  Value of the MolecularEnergy:  -74.0575282609


  Gradient of the MolecularEnergy:
      1    0.1123546058
      2   -0.0352120995

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.793530e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.793530e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.394018  3.742155  4.651863
        2    H    0.197009  0.802991
        3    H    0.197009  0.802991

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      nsocc = 0
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         3.56 4.02
  NAO:                        0.01 0.01
  calc:                       3.34 3.78
    compute gradient:         0.74 0.86
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.73 0.85
        grad:                 0.73 0.85
          integrate:          0.57 0.69
          two-body:           0.02 0.03
    vector:                   2.60 2.91
      density:                0.00 0.01
      evals:                  0.01 0.01
      extrap:                 0.03 0.02
      fock:                   2.42 2.73
        integrate:            2.31 2.57
        start thread:         0.01 0.00
        stop thread:          0.00 0.00
  input:                      0.21 0.23
    vector:                   0.07 0.09
      density:                0.01 0.00
      evals:                  0.00 0.01
      extrap:                 0.02 0.01
      fock:                   0.04 0.06
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sat Apr  6 13:56:48 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsoshfssto3gc2v.qci0000644001335200001440000000147710250460746024622 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsoshfs
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  ch2
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsoshfsto3gc2v.in0000644001335200001440000000272410250460746024265 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsoshfsto3gc2v.out0000644001335200001440000001475410250460746024474 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:56:48 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

  HSOSSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 0 1 0 ]
  socc = [ 1 0 0 1 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_h2ohsoshfsto3gc2v
    restart_file  = hsosscf_h2ohsoshfsto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    9.1571164588

  iter     1 energy =  -74.5650587549 delta = 8.88949e-01
  iter     2 energy =  -74.5874788008 delta = 5.36015e-02
  iter     3 energy =  -74.5882802753 delta = 1.07700e-02
  iter     4 energy =  -74.5883157165 delta = 1.94669e-03
  iter     5 energy =  -74.5883215477 delta = 1.10462e-03
  iter     6 energy =  -74.5883216816 delta = 1.37857e-04
  iter     7 energy =  -74.5883216840 delta = 2.03866e-05
  iter     8 energy =  -74.5883216841 delta = 3.05701e-06
  iter     9 energy =  -74.5883216841 delta = 4.68675e-07
  iter    10 energy =  -74.5883216841 delta = 7.15875e-08
  iter    11 energy =  -74.5883216841 delta = 1.10006e-08

  HOMO is     4  A1 =   0.357128
  LUMO is     2  B1 =   0.676262

  total scf energy =  -74.5883216841

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.2848978559
       2   H  -0.2744700055   0.0000000000   0.1424489280
       3   H   0.2744700055  -0.0000000000   0.1424489280

  Value of the MolecularEnergy:  -74.5883216841


  Gradient of the MolecularEnergy:
      1    0.2815738928
      2   -0.3380136172

  Function Parameters:
    value_accuracy    = 1.728016e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.728016e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3693729440]
         2     H [    0.7839758990     0.0000000000    -0.1846864720]
         3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.96000    1    2         O-H
      STRE       s2     0.96000    1    3         O-H
    Bends:
      BEND       b1   109.50000    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 7
    nshell = 4
    nprim  = 12
    name = "STO-3G"
  SCF Parameters:
    maxiter = 100
    density_reset_frequency = 10
    level_shift = 0.250000

  HSOSSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    nsocc = 2
    docc = [ 3 0 1 0 ]
    socc = [ 1 0 0 1 ]

                               CPU Wall
mpqc:                         0.35 0.37
  calc:                       0.13 0.14
    compute gradient:         0.04 0.04
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.03 0.03
    vector:                   0.09 0.10
      density:                0.00 0.01
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.06 0.06
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.22 0.23
    vector:                   0.08 0.09
      density:                0.01 0.00
      evals:                  0.00 0.01
      extrap:                 0.02 0.01
      fock:                   0.05 0.05
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sat Apr  6 13:56:48 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsoshfsto3gc2v.qci0000644001335200001440000000147610250460746024436 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsoshf
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  ch2
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsoskmlyp6311gssc2v.in0000644001335200001440000000310510406111423025052 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "KMLYP"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsoskmlyp6311gssc2v.out0000644001335200001440000002465310406111423025266 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.1-beta

  Machine:    x86_64-unknown-linux-gnu
  User:       mlleinin@pulsar
  Start Time: Tue Feb 21 01:12:59 2006

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/6-311gSS.kv.
      Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      Beginning iterations.  Basis is STO-3G.
                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
                       565 integrals
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
                       565 integrals
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
                       565 integrals
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
                       565 integrals
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
                       565 integrals
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
                       565 integrals
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
                       565 integrals
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
                       565 integrals
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 0 1 1 ]
  socc = [ 0 0 0 0 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ./hsosscf_h2ohsoskmlyp6311gssc2v
    restart_file  = ./hsosscf_h2ohsoskmlyp6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    9.1571164588

  Beginning iterations.  Basis is 6-311G**.
                 76100 integrals
  Total integration points = 4009
  Integrated electron density error = -0.000225020531
  iter     1 energy =  -75.9632491751 delta = 9.87876e-02
                 76172 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000011916373
  iter     2 energy =  -76.2891340512 delta = 3.64809e-02
                 76171 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000009354785
  iter     3 energy =  -76.3023501273 delta = 6.97029e-03
                 76172 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000005794141
  iter     4 energy =  -76.3039592638 delta = 2.59444e-03
                 76171 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000005826988
  iter     5 energy =  -76.3042174709 delta = 9.77516e-04
                 76171 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000005845360
  iter     6 energy =  -76.3042689498 delta = 5.23580e-04
                 76172 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507817
  iter     7 energy =  -76.3042741610 delta = 1.86120e-04
                 76171 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507845
  iter     8 energy =  -76.3042749572 delta = 7.20340e-05
                 76171 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507883
  iter     9 energy =  -76.3042750799 delta = 2.82356e-05
                 76172 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507835
  iter    10 energy =  -76.3042750959 delta = 1.08760e-05
                 76171 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507833
  iter    11 energy =  -76.3042750972 delta = 3.25873e-06
                 76162 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507834
  iter    12 energy =  -76.3042750974 delta = 1.09779e-06
                 76172 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507834
  iter    13 energy =  -76.3042750974 delta = 2.96132e-07
                 76162 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507834
  iter    14 energy =  -76.3042750974 delta = 7.96695e-08
                 76172 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507834
  iter    15 energy =  -76.3042750974 delta = 2.51355e-08

  HOMO is     1  B2 =  -0.413452
  LUMO is     4  A1 =   0.069912

  total scf energy =  -76.3042750974

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000000507630
  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0070119473
       2   H   0.0173497121   0.0000000000  -0.0035059736
       3   H  -0.0173497121  -0.0000000000  -0.0035059736

  Value of the MolecularEnergy:  -76.3042750974


  Gradient of the MolecularEnergy:
      1   -0.0091123505
      2    0.0246896945

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 7.820184e-09 (1.000000e-08) (computed)
      gradient_accuracy = 7.820184e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    Electronic basis:
      GaussianBasisSet:
        nbasis = 30
        nshell = 13
        nprim  = 24
        name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.917749  3.737666  5.172879  0.007203
        2    H    0.458874  0.538181  0.002945
        3    H    0.458874  0.538181  0.002945

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      nsocc = 0
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

    Functional:
      Standard Density Functional: KMLYP
      Sum of Functionals:
        +0.5570000000000001 Hartree-Fock Exchange
        +0.4430000000000000
          Object of type SlaterXFunctional
        +0.5520000000000000
          Object of type VWN1LCFunctional
        +0.4480000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         17.44 17.97
  NAO:                         0.01  0.01
  calc:                       17.36 17.88
    compute gradient:          6.46  6.52
      nuc rep:                 0.00  0.00
      one electron gradient:   0.01  0.01
      overlap gradient:        0.01  0.00
      two electron gradient:   6.45  6.51
        grad:                  6.45  6.51
          integrate:           6.32  6.38
          two-body:            0.07  0.07
    vector:                   10.89 11.36
      density:                 0.00  0.00
      evals:                   0.00  0.01
      extrap:                  0.02  0.02
      fock:                   10.80 11.27
        integrate:            10.56 11.02
        start thread:          0.12  0.12
        stop thread:           0.00  0.00
  input:                       0.08  0.08
    vector:                    0.02  0.02
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.00
      fock:                    0.02  0.01
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Tue Feb 21 01:13:17 2006

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsoskmlyp6311gssc2v.qci0000644001335200001440000000150310406111423025220 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsosb3lyp
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  ch2
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsoskmlypsto3gc2v.in0000644001335200001440000000310310406111423025000 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "KMLYP"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsoskmlypsto3gc2v.out0000644001335200001440000002264510406111423025215 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.1-beta

  Machine:    x86_64-unknown-linux-gnu
  User:       mlleinin@pulsar
  Start Time: Tue Feb 21 01:13:40 2006

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.
      Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

  HSOSSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      Beginning iterations.  Basis is STO-3G.
                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
                       565 integrals
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
                       565 integrals
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
                       565 integrals
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
                       565 integrals
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
                       565 integrals
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
                       565 integrals
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
                       565 integrals
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
                       565 integrals
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 0 1 1 ]
  socc = [ 0 0 0 0 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ./hsosscf_h2ohsoskmlypsto3gc2v
    restart_file  = ./hsosscf_h2ohsoskmlypsto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    9.1571164588

  Beginning iterations.  Basis is STO-3G.
                   565 integrals
  Total integration points = 4009
  Integrated electron density error = 0.000130126999
  iter     1 energy =  -75.1917753066 delta = 7.73012e-01
                   565 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000001905860
  iter     2 energy =  -75.1919234641 delta = 4.96873e-03
                   565 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000001909558
  iter     3 energy =  -75.1919274024 delta = 9.28003e-04
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552051
  iter     4 energy =  -75.1919262651 delta = 3.24230e-04
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552101
  iter     5 energy =  -75.1919263988 delta = 2.15825e-04
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552113
  iter     6 energy =  -75.1919264060 delta = 5.00876e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552078
  iter     7 energy =  -75.1919264064 delta = 1.17618e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552078
  iter     8 energy =  -75.1919264064 delta = 2.81798e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552075
  iter     9 energy =  -75.1919264064 delta = 6.72313e-07
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552075
  iter    10 energy =  -75.1919264064 delta = 1.62885e-07
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552076
  iter    11 energy =  -75.1919264064 delta = 3.95820e-08

  HOMO is     1  B2 =  -0.272916
  LUMO is     4  A1 =   0.435364

  total scf energy =  -75.1919264064

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000001552238
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0834604990
       2   H  -0.0193618974  -0.0000000000   0.0417302495
       3   H   0.0193618974   0.0000000000   0.0417302495

  Value of the MolecularEnergy:  -75.1919264064


  Gradient of the MolecularEnergy:
      1    0.0699130945
      2   -0.0046960793

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 9.701709e-09 (1.000000e-08) (computed)
      gradient_accuracy = 9.701709e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    Electronic basis:
      GaussianBasisSet:
        nbasis = 7
        nshell = 4
        nprim  = 12
        name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.426018  3.738409  4.687609
        2    H    0.213009  0.786991
        3    H    0.213009  0.786991

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      nsocc = 0
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

    Functional:
      Standard Density Functional: KMLYP
      Sum of Functionals:
        +0.5570000000000001 Hartree-Fock Exchange
        +0.4430000000000000
          Object of type SlaterXFunctional
        +0.5520000000000000
          Object of type VWN1LCFunctional
        +0.4480000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         3.51 3.53
  NAO:                        0.00 0.00
  calc:                       3.45 3.46
    compute gradient:         0.78 0.78
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.78 0.78
        grad:                 0.78 0.78
          integrate:          0.74 0.74
          two-body:           0.01 0.01
    vector:                   2.67 2.68
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   2.63 2.63
        integrate:            2.59 2.60
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.06 0.07
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Tue Feb 21 01:13:44 2006

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsoskmlypsto3gc2v.qci0000644001335200001440000000150110406111423025146 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsosb3lyp
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  ch2
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsospbe6311gssc2v.in0000644001335200001440000000310310250460746024476 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "PBE"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsospbe6311gssc2v.out0000644001335200001440000002335510250460746024712 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:56:48 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 0 1 1 ]
  socc = [ 0 0 0 0 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_h2ohsospbe6311gssc2v
    restart_file  = hsosscf_h2ohsospbe6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222256206
  iter     1 energy =  -76.0043114391 delta = 9.87876e-02
  Total integration points = 11317
  Integrated electron density error = -0.000009003925
  iter     2 energy =  -76.3509773096 delta = 4.21632e-02
  Total integration points = 11317
  Integrated electron density error = -0.000009017035
  iter     3 energy =  -76.3562840412 delta = 7.60464e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004397734
  iter     4 energy =  -76.3590006769 delta = 3.21634e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004392018
  iter     5 energy =  -76.3592763876 delta = 7.02891e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000534754
  iter     6 energy =  -76.3593103612 delta = 2.80340e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000534979
  iter     7 energy =  -76.3593115139 delta = 7.57598e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000534896
  iter     8 energy =  -76.3593115976 delta = 2.46817e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000534899
  iter     9 energy =  -76.3593116105 delta = 9.61660e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000534903
  iter    10 energy =  -76.3593116131 delta = 4.18076e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000534914
  iter    11 energy =  -76.3593116136 delta = 1.78030e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000534914
  iter    12 energy =  -76.3593116137 delta = 7.51435e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000534914
  iter    13 energy =  -76.3593116137 delta = 3.24717e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000534913
  iter    14 energy =  -76.3593116137 delta = 1.40620e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000534913
  iter    15 energy =  -76.3593116137 delta = 6.18417e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000534913
  iter    16 energy =  -76.3593116137 delta = 2.67666e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000534913
  iter    17 energy =  -76.3593116137 delta = 1.21332e-08

  HOMO is     1  B2 =  -0.235403
  LUMO is     4  A1 =   0.014246

  total scf energy =  -76.3593116137

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000535140
  Total Gradient:
       1   O   0.0000000001   0.0000000009  -0.0217458281
       2   H   0.0000014055  -0.0000000009   0.0108729142
       3   H  -0.0000014056  -0.0000000000   0.0108729140

  Value of the MolecularEnergy:  -76.3593116137


  Gradient of the MolecularEnergy:
      1    0.0171766172
      2    0.0065737850

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.156952e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.156952e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.887291  3.740663  5.140168  0.006460
        2    H    0.443646  0.553289  0.003065
        3    H    0.443646  0.553289  0.003065

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      nsocc = 0
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

    Functional:
      Standard Density Functional: PBE
      Sum of Functionals:
        +1.0000000000000000
          Object of type PBEXFunctional
        +1.0000000000000000
          Object of type PBECFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         48.17 66.65
  NAO:                         0.03  0.03
  calc:                       47.88 66.35
    compute gradient:         11.93 14.69
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  11.89 14.65
        grad:                 11.89 14.65
          integrate:          11.47 14.20
          two-body:            0.19  0.21
    vector:                   35.95 51.66
      density:                 0.00  0.01
      evals:                   0.02  0.03
      extrap:                  0.05  0.05
      fock:                   35.62 51.31
        integrate:            34.82 50.52
        start thread:          0.18  0.17
        stop thread:           0.00  0.02
  input:                       0.26  0.26
    vector:                    0.08  0.09
      density:                 0.00  0.00
      evals:                   0.00  0.01
      extrap:                  0.01  0.01
      fock:                    0.05  0.05
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 13:57:55 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsospbe6311gssc2v.qci0000644001335200001440000000150110250460746024644 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsospbe
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  ch2
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsospbesto3gc2v.in0000644001335200001440000000310110250460746024424 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "PBE"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsospbesto3gc2v.out0000644001335200001440000002206410250460746024636 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:57:55 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

  HSOSSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 0 1 1 ]
  socc = [ 0 0 0 0 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_h2ohsospbesto3gc2v
    restart_file  = hsosscf_h2ohsospbesto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309385
  iter     1 energy =  -75.2220901163 delta = 7.73012e-01
  Total integration points = 11317
  Integrated electron density error = 0.000020272873
  iter     2 energy =  -75.2228379049 delta = 1.27383e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020246493
  iter     3 energy =  -75.2228677608 delta = 3.18020e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000621877
  iter     4 energy =  -75.2228656235 delta = 1.07754e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000622545
  iter     5 energy =  -75.2228660252 delta = 2.87808e-04
  Total integration points = 46071
  Integrated electron density error = 0.000001555307
  iter     6 energy =  -75.2228685695 delta = 7.90395e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555312
  iter     7 energy =  -75.2228685713 delta = 2.26887e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555314
  iter     8 energy =  -75.2228685715 delta = 8.89103e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555310
  iter     9 energy =  -75.2228685715 delta = 2.60297e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555311
  iter    10 energy =  -75.2228685715 delta = 9.72035e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001555311
  iter    11 energy =  -75.2228685715 delta = 3.40056e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001555311
  iter    12 energy =  -75.2228685715 delta = 1.20820e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001555311
  iter    13 energy =  -75.2228685715 delta = 4.38994e-08
  Total integration points = 46071
  Integrated electron density error = 0.000001555311
  iter    14 energy =  -75.2228685715 delta = 1.52984e-08

  HOMO is     1  B2 =  -0.062013
  LUMO is     4  A1 =   0.300503

  total scf energy =  -75.2228685715

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001555473
  Total Gradient:
       1   O  -0.0000000005  -0.0000000246  -0.1261640063
       2   H  -0.0430499022   0.0000000123   0.0630820032
       3   H   0.0430499027   0.0000000122   0.0630820030

  Value of the MolecularEnergy:  -75.2228685715


  Gradient of the MolecularEnergy:
      1    0.1085235531
      2   -0.0283936523

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.621355e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.621355e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.400756  3.753407  4.647349
        2    H    0.200378  0.799622
        3    H    0.200378  0.799622

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      nsocc = 0
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

    Functional:
      Standard Density Functional: PBE
      Sum of Functionals:
        +1.0000000000000000
          Object of type PBEXFunctional
        +1.0000000000000000
          Object of type PBECFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         12.02 14.42
  NAO:                         0.00  0.01
  calc:                       11.77 14.18
    compute gradient:          1.88  2.25
      nuc rep:                 0.00  0.00
      one electron gradient:   0.01  0.01
      overlap gradient:        0.00  0.00
      two electron gradient:   1.87  2.24
        grad:                  1.87  2.24
          integrate:           1.71  2.08
          two-body:            0.02  0.03
    vector:                    9.88 11.93
      density:                 0.01  0.01
      evals:                   0.01  0.01
      extrap:                  0.03  0.02
      fock:                    9.69 11.74
        integrate:             9.54 11.59
        start thread:          0.00  0.00
        stop thread:           0.00  0.00
  input:                       0.24  0.23
    vector:                    0.09  0.09
      density:                 0.01  0.00
      evals:                   0.01  0.01
      extrap:                  0.01  0.01
      fock:                    0.06  0.05
        start thread:          0.01  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 13:58:10 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsospbesto3gc2v.qci0000644001335200001440000000147710250460746024610 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsospbe
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  ch2
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsospw916311gssc2v.in0000644001335200001440000000310410250460746024531 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "PW91"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsospw916311gssc2v.out0000644001335200001440000002336210250460746024742 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:58:10 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 0 1 1 ]
  socc = [ 0 0 0 0 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_h2ohsospw916311gssc2v
    restart_file  = hsosscf_h2ohsospw916311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222256206
  iter     1 energy =  -76.0596543896 delta = 9.87876e-02
  Total integration points = 11317
  Integrated electron density error = -0.000009249248
  iter     2 energy =  -76.4090967104 delta = 4.19984e-02
  Total integration points = 11317
  Integrated electron density error = -0.000008976344
  iter     3 energy =  -76.4146559786 delta = 7.25169e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004383085
  iter     4 energy =  -76.4166491879 delta = 3.10557e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004378364
  iter     5 energy =  -76.4170446988 delta = 8.21420e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000540146
  iter     6 energy =  -76.4170811645 delta = 2.98206e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000540356
  iter     7 energy =  -76.4170822462 delta = 7.58326e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000540272
  iter     8 energy =  -76.4170823409 delta = 2.61776e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000540279
  iter     9 energy =  -76.4170823572 delta = 1.06235e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000540284
  iter    10 energy =  -76.4170823607 delta = 4.69404e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000540294
  iter    11 energy =  -76.4170823613 delta = 2.00170e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000540295
  iter    12 energy =  -76.4170823614 delta = 8.42763e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000540295
  iter    13 energy =  -76.4170823614 delta = 3.71232e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000540294
  iter    14 energy =  -76.4170823614 delta = 1.62581e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000540294
  iter    15 energy =  -76.4170823614 delta = 7.12888e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000540294
  iter    16 energy =  -76.4170823614 delta = 3.10845e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000540294
  iter    17 energy =  -76.4170823614 delta = 1.42145e-08

  HOMO is     1  B2 =  -0.238037
  LUMO is     4  A1 =   0.009607

  total scf energy =  -76.4170823614

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000540562
  Total Gradient:
       1   O   0.0000000000   0.0000000010  -0.0204694368
       2   H   0.0006454350  -0.0000000005   0.0102347184
       3   H  -0.0006454351  -0.0000000005   0.0102347184

  Value of the MolecularEnergy:  -76.4170823614


  Gradient of the MolecularEnergy:
      1    0.0160357472
      2    0.0071832103

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.164415e-09 (1.000000e-08) (computed)
      gradient_accuracy = 6.164415e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.888367  3.740576  5.141340  0.006451
        2    H    0.444183  0.552769  0.003048
        3    H    0.444183  0.552769  0.003048

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      nsocc = 0
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

    Functional:
      Standard Density Functional: PW91
      Sum of Functionals:
        +1.0000000000000000
          Object of type PW91XFunctional
        +1.0000000000000000
          Object of type PW91CFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         55.49 74.67
  NAO:                         0.03  0.03
  calc:                       55.19 74.37
    compute gradient:         12.44 15.24
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  12.40 15.20
        grad:                 12.40 15.20
          integrate:          11.98 14.76
          two-body:            0.18  0.21
    vector:                   42.75 59.13
      density:                 0.01  0.01
      evals:                   0.01  0.03
      extrap:                  0.04  0.05
      fock:                   42.44 58.78
        integrate:            41.61 57.99
        start thread:          0.20  0.17
        stop thread:           0.00  0.02
  input:                       0.26  0.26
    vector:                    0.08  0.09
      density:                 0.00  0.00
      evals:                   0.01  0.01
      extrap:                  0.01  0.01
      fock:                    0.05  0.05
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 13:59:24 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsospw916311gssc2v.qci0000644001335200001440000000150210250460746024677 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsospw91
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  ch2
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsospw91sto3gc2v.in0000644001335200001440000000310210250460746024457 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "PW91"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsospw91sto3gc2v.out0000644001335200001440000002206710250460746024673 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:59:24 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

  HSOSSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 0 1 1 ]
  socc = [ 0 0 0 0 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_h2ohsospw91sto3gc2v
    restart_file  = hsosscf_h2ohsospw91sto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309385
  iter     1 energy =  -75.2759870746 delta = 7.73012e-01
  Total integration points = 11317
  Integrated electron density error = 0.000020288137
  iter     2 energy =  -75.2765189469 delta = 1.23732e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020253184
  iter     3 energy =  -75.2765480722 delta = 3.20517e-03
  Total integration points = 46071
  Integrated electron density error = 0.000001555360
  iter     4 energy =  -75.2765436777 delta = 9.63103e-04
  Total integration points = 46071
  Integrated electron density error = 0.000001555433
  iter     5 energy =  -75.2765439642 delta = 2.84877e-04
  Total integration points = 46071
  Integrated electron density error = 0.000001555296
  iter     6 energy =  -75.2765439888 delta = 9.00279e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555303
  iter     7 energy =  -75.2765439916 delta = 2.99604e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555305
  iter     8 energy =  -75.2765439920 delta = 1.01206e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555301
  iter     9 energy =  -75.2765439920 delta = 3.56669e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555301
  iter    10 energy =  -75.2765439920 delta = 1.27537e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555301
  iter    11 energy =  -75.2765439920 delta = 4.52792e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001555301
  iter    12 energy =  -75.2765439920 delta = 1.64008e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001555301
  iter    13 energy =  -75.2765439920 delta = 5.77446e-08
  Total integration points = 46071
  Integrated electron density error = 0.000001555300
  iter    14 energy =  -75.2765439920 delta = 2.13458e-08

  HOMO is     1  B2 =  -0.066245
  LUMO is     4  A1 =   0.296433

  total scf energy =  -75.2765439920

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001555464
  Total Gradient:
       1   O  -0.0000000003  -0.0000000138  -0.1256037793
       2   H  -0.0430292867   0.0000000069   0.0628018897
       3   H   0.0430292870   0.0000000069   0.0628018896

  Value of the MolecularEnergy:  -75.2765439920


  Gradient of the MolecularEnergy:
      1    0.1080767867
      2   -0.0285310984

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 7.181357e-09 (1.000000e-08) (computed)
      gradient_accuracy = 7.181357e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.402521  3.753536  4.648985
        2    H    0.201260  0.798740
        3    H    0.201260  0.798740

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      nsocc = 0
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

    Functional:
      Standard Density Functional: PW91
      Sum of Functionals:
        +1.0000000000000000
          Object of type PW91XFunctional
        +1.0000000000000000
          Object of type PW91CFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         18.96 22.31
  NAO:                         0.00  0.01
  calc:                       18.73 22.07
    compute gradient:          2.36  2.80
      nuc rep:                 0.00  0.00
      one electron gradient:   0.01  0.01
      overlap gradient:        0.00  0.00
      two electron gradient:   2.35  2.79
        grad:                  2.35  2.79
          integrate:           2.20  2.63
          two-body:            0.02  0.03
    vector:                   16.37 19.27
      density:                 0.01  0.01
      evals:                   0.02  0.01
      extrap:                  0.00  0.02
      fock:                   16.19 19.08
        integrate:            16.04 18.93
        start thread:          0.01  0.00
        stop thread:           0.00  0.00
  input:                       0.22  0.23
    vector:                    0.08  0.09
      density:                 0.00  0.00
      evals:                   0.01  0.01
      extrap:                  0.02  0.01
      fock:                    0.05  0.05
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 13:59:47 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsospw91sto3gc2v.qci0000644001335200001440000000150010250460746024625 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsospw91
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  ch2
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosspz816311gssc2v.in0000644001335200001440000000310510250460746024717 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "SPZ81"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosspz816311gssc2v.out0000644001335200001440000002337110250460746025127 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:59:47 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 0 1 1 ]
  socc = [ 0 0 0 0 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_h2ohsosspz816311gssc2v
    restart_file  = hsosscf_h2ohsosspz816311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222256206
  iter     1 energy =  -75.5001828662 delta = 9.87876e-02
  Total integration points = 11317
  Integrated electron density error = -0.000008323446
  iter     2 energy =  -75.8710122149 delta = 4.35067e-02
  Total integration points = 11317
  Integrated electron density error = -0.000008283345
  iter     3 energy =  -75.8761215967 delta = 7.87200e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004379578
  iter     4 energy =  -75.8788053772 delta = 3.04214e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004371732
  iter     5 energy =  -75.8790050304 delta = 6.38377e-04
  Total integration points = 24639
  Integrated electron density error = -0.000004375504
  iter     6 energy =  -75.8790466945 delta = 3.11539e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000533177
  iter     7 energy =  -75.8790499851 delta = 8.80817e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000533171
  iter     8 energy =  -75.8790500846 delta = 2.64932e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000533173
  iter     9 energy =  -75.8790500998 delta = 1.05311e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000533160
  iter    10 energy =  -75.8790501025 delta = 4.43390e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000533162
  iter    11 energy =  -75.8790501031 delta = 1.90732e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000533163
  iter    12 energy =  -75.8790501032 delta = 8.02068e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000533164
  iter    13 energy =  -75.8790501032 delta = 3.35748e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000533164
  iter    14 energy =  -75.8790501032 delta = 1.45968e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000533164
  iter    15 energy =  -75.8790501032 delta = 6.38152e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000533164
  iter    16 energy =  -75.8790501032 delta = 2.70437e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000533164
  iter    17 energy =  -75.8790501032 delta = 1.29443e-08

  HOMO is     1  B2 =  -0.240448
  LUMO is     4  A1 =   0.012823

  total scf energy =  -75.8790501032

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000533372
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0206807273
       2   H  -0.0022596470   0.0000000000   0.0103403637
       3   H   0.0022596470  -0.0000000000   0.0103403637

  Value of the MolecularEnergy:  -75.8790501032


  Gradient of the MolecularEnergy:
      1    0.0168010264
      2    0.0027581402

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.118670e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.118670e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.913078  3.737332  5.169040  0.006706
        2    H    0.456539  0.540366  0.003095
        3    H    0.456539  0.540366  0.003095

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      nsocc = 0
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

    Functional:
      Standard Density Functional: SPZ81
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type PZ81LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         13.86 15.01
  NAO:                         0.03  0.03
  calc:                       13.57 14.71
    compute gradient:          2.48  2.82
      nuc rep:                 0.00  0.00
      one electron gradient:   0.02  0.03
      overlap gradient:        0.02  0.01
      two electron gradient:   2.44  2.78
        grad:                  2.44  2.78
          integrate:           2.00  2.33
          two-body:            0.20  0.21
    vector:                   11.09 11.89
      density:                 0.00  0.01
      evals:                   0.05  0.03
      extrap:                  0.04  0.05
      fock:                   10.75 11.55
        integrate:             9.97 10.76
        start thread:          0.18  0.17
        stop thread:           0.00  0.02
  input:                       0.26  0.27
    vector:                    0.08  0.09
      density:                 0.01  0.00
      evals:                   0.00  0.01
      extrap:                  0.02  0.01
      fock:                    0.05  0.05
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 14:00:02 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosspz816311gssc2v.qci0000644001335200001440000000150310250460746025065 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsosspz81
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  ch2
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosspz81sto3gc2v.in0000644001335200001440000000310310250460746024645 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "SPZ81"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosspz81sto3gc2v.out0000644001335200001440000002134410250460746025055 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:00:02 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

  HSOSSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 0 1 1 ]
  socc = [ 0 0 0 0 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_h2ohsosspz81sto3gc2v
    restart_file  = hsosscf_h2ohsosspz81sto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309385
  iter     1 energy =  -74.7244402834 delta = 7.73012e-01
  Total integration points = 24639
  Integrated electron density error = -0.000000634245
  iter     2 energy =  -74.7248332588 delta = 7.47727e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000637060
  iter     3 energy =  -74.7248540137 delta = 3.17834e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000638647
  iter     4 energy =  -74.7248582041 delta = 7.65094e-04
  Total integration points = 46071
  Integrated electron density error = 0.000001552867
  iter     5 energy =  -74.7248546831 delta = 1.56910e-04
  Total integration points = 46071
  Integrated electron density error = 0.000001552874
  iter     6 energy =  -74.7248546931 delta = 3.55757e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001552871
  iter     7 energy =  -74.7248546935 delta = 8.32950e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001552872
  iter     8 energy =  -74.7248546936 delta = 2.02315e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001552870
  iter     9 energy =  -74.7248546936 delta = 5.43952e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001552870
  iter    10 energy =  -74.7248546936 delta = 1.57579e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001552870
  iter    11 energy =  -74.7248546936 delta = 5.07446e-08
  Total integration points = 46071
  Integrated electron density error = 0.000001552870
  iter    12 energy =  -74.7248546936 delta = 1.88727e-08

  HOMO is     1  B2 =  -0.053308
  LUMO is     4  A1 =   0.308038

  total scf energy =  -74.7248546936

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001553018
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1166322560
       2   H  -0.0401203274   0.0000000000   0.0583161280
       3   H   0.0401203274   0.0000000000   0.0583161280

  Value of the MolecularEnergy:  -74.7248546936


  Gradient of the MolecularEnergy:
      1    0.1003910505
      2   -0.0267473891

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.971579e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.971579e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.417930  3.744691  4.673239
        2    H    0.208965  0.791035
        3    H    0.208965  0.791035

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      nsocc = 0
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

    Functional:
      Standard Density Functional: SPZ81
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type PZ81LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         3.91 4.38
  NAO:                        0.01 0.01
  calc:                       3.67 4.14
    compute gradient:         0.82 0.94
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.81 0.93
        grad:                 0.81 0.93
          integrate:          0.64 0.77
          two-body:           0.03 0.03
    vector:                   2.85 3.19
      density:                0.00 0.01
      evals:                  0.01 0.01
      extrap:                 0.01 0.02
      fock:                   2.69 3.01
        integrate:            2.50 2.88
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.23 0.23
    vector:                   0.08 0.09
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.05 0.05
        start thread:         0.01 0.00
        stop thread:          0.00 0.00

  End Time: Sat Apr  6 14:00:06 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosspz81sto3gc2v.qci0000644001335200001440000000150110250460746025013 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsosspz81
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  ch2
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosxalpha6311gssc2v.in0000644001335200001440000000310610250460746025210 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "XALPHA"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosxalpha6311gssc2v.out0000644001335200001440000002327410250460746025421 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:00:06 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 0 1 1 ]
  socc = [ 0 0 0 0 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_h2ohsosxalpha6311gssc2v
    restart_file  = hsosscf_h2ohsosxalpha6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222256206
  iter     1 energy =  -75.2440043950 delta = 9.87876e-02
  Total integration points = 11317
  Integrated electron density error = -0.000008419243
  iter     2 energy =  -75.6172172224 delta = 4.35351e-02
  Total integration points = 11317
  Integrated electron density error = -0.000008218305
  iter     3 energy =  -75.6223517626 delta = 7.57909e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004354490
  iter     4 energy =  -75.6244509183 delta = 2.99784e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004346975
  iter     5 energy =  -75.6247669466 delta = 7.49025e-04
  Total integration points = 24639
  Integrated electron density error = -0.000004350865
  iter     6 energy =  -75.6248130526 delta = 3.31433e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000539088
  iter     7 energy =  -75.6248114034 delta = 8.90613e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000539080
  iter     8 energy =  -75.6248115145 delta = 2.83820e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000539086
  iter     9 energy =  -75.6248115331 delta = 1.17014e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000539085
  iter    10 energy =  -75.6248115366 delta = 4.97735e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000539087
  iter    11 energy =  -75.6248115373 delta = 2.18857e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000539088
  iter    12 energy =  -75.6248115374 delta = 9.36108e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000539089
  iter    13 energy =  -75.6248115374 delta = 3.98911e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000539089
  iter    14 energy =  -75.6248115374 delta = 1.75854e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000539089
  iter    15 energy =  -75.6248115374 delta = 7.76207e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000539089
  iter    16 energy =  -75.6248115374 delta = 3.39387e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000539089
  iter    17 energy =  -75.6248115374 delta = 1.51588e-08

  HOMO is     1  B2 =  -0.206095
  LUMO is     4  A1 =   0.038008

  total scf energy =  -75.6248115374

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000539447
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0213849523
       2   H  -0.0026984933   0.0000000000   0.0106924761
       3   H   0.0026984933  -0.0000000000   0.0106924761

  Value of the MolecularEnergy:  -75.6248115374


  Gradient of the MolecularEnergy:
      1    0.0174476822
      2    0.0022928540

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.670711e-09 (1.000000e-08) (computed)
      gradient_accuracy = 6.670711e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.913444  3.738204  5.168532  0.006708
        2    H    0.456722  0.540219  0.003059
        3    H    0.456722  0.540219  0.003059

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      nsocc = 0
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

    Functional:
      Standard Density Functional: XALPHA
      Sum of Functionals:
        +1.0000000000000000
          XalphaFunctional: alpha =   0.70000000
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         12.88 13.84
  NAO:                         0.03  0.03
  calc:                       12.57 13.54
    compute gradient:          2.38  2.71
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:   2.34  2.67
        grad:                  2.34  2.67
          integrate:           1.92  2.22
          two-body:            0.18  0.21
    vector:                   10.19 10.82
      density:                 0.01  0.01
      evals:                   0.04  0.03
      extrap:                  0.06  0.05
      fock:                    9.82 10.47
        integrate:             9.08  9.69
        start thread:          0.19  0.17
        stop thread:           0.00  0.02
  input:                       0.27  0.27
    vector:                    0.08  0.09
      density:                 0.01  0.00
      evals:                   0.01  0.01
      extrap:                  0.01  0.01
      fock:                    0.04  0.05
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 14:00:20 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosxalpha6311gssc2v.qci0000644001335200001440000000150410250460746025356 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsosxalpha
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  ch2
grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosxalphasto3gc2v.in0000644001335200001440000000310410250460746025136 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "XALPHA"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosxalphasto3gc2v.out0000644001335200001440000002102510250460746025341 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:00:20 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

  HSOSSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 0 1 1 ]
  socc = [ 0 0 0 0 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = hsosscf_h2ohsosxalphasto3gc2v
    restart_file  = hsosscf_h2ohsosxalphasto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309385
  iter     1 energy =  -74.4671646438 delta = 7.73012e-01
  Total integration points = 24639
  Integrated electron density error = -0.000000633217
  iter     2 energy =  -74.4675389323 delta = 8.43423e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000636087
  iter     3 energy =  -74.4675670983 delta = 3.71470e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000637611
  iter     4 energy =  -74.4675727485 delta = 8.69437e-04
  Total integration points = 46071
  Integrated electron density error = 0.000001553387
  iter     5 energy =  -74.4675681719 delta = 1.88951e-04
  Total integration points = 46071
  Integrated electron density error = 0.000001553394
  iter     6 energy =  -74.4675681879 delta = 4.24862e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001553378
  iter     7 energy =  -74.4675681886 delta = 9.61222e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001553378
  iter     8 energy =  -74.4675681887 delta = 2.09689e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001553376
  iter     9 energy =  -74.4675681887 delta = 4.72763e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001553376
  iter    10 energy =  -74.4675681887 delta = 1.19460e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001553376
  iter    11 energy =  -74.4675681887 delta = 2.86486e-08

  HOMO is     1  B2 =  -0.019420
  LUMO is     4  A1 =   0.341158

  total scf energy =  -74.4675681887

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001553523
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1171336099
       2   H  -0.0405198785   0.0000000000   0.0585668049
       3   H   0.0405198785   0.0000000000   0.0585668049

  Value of the MolecularEnergy:  -74.4675681887


  Gradient of the MolecularEnergy:
      1    0.1008693657
      2   -0.0272132643

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 7.242388e-09 (1.000000e-08) (computed)
      gradient_accuracy = 7.242388e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.420868  3.746633  4.674235
        2    H    0.210434  0.789566
        3    H    0.210434  0.789566

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      nsocc = 0
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

    Functional:
      Standard Density Functional: XALPHA
      Sum of Functionals:
        +1.0000000000000000
          XalphaFunctional: alpha =   0.70000000
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         2.97 3.30
  NAO:                        0.00 0.01
  calc:                       2.74 3.06
    compute gradient:         0.74 0.86
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.73 0.85
        grad:                 0.73 0.85
          integrate:          0.58 0.69
          two-body:           0.02 0.03
    vector:                   1.99 2.19
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.02
      fock:                   1.84 2.02
        integrate:            1.68 1.90
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.22 0.23
    vector:                   0.07 0.09
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.04 0.05
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sat Apr  6 14:00:23 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/hsosscf_h2ohsosxalphasto3gc2v.qci0000644001335200001440000000150210250460746025304 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
hsosxalpha
followed:

fzv:

fixed:

test_method:
hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  ch2
grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/input_hfch2opt.in0000644001335200001440000000025010250460746022163 0ustar  cljanssusers
multiplicity: 3
molecule:
   C  0.000   0.000  -0.100
   H  0.000   0.857   0.596
   H  0.000  -0.857   0.596

optimize: yes
checkpoint: no

method: HF

basis: 6-31G*
mpqc-2.3.1/src/bin/mpqc/validate/ref/input_hfch2opt.out0000644001335200001440000004224310250460746022374 0ustar  cljanssusers  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:00:23 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Molecule: setting point group to c2v

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-31gS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      exact = 2.000000
            = 2.004930

      total scf energy =  -38.4210326652

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            10     1     3     5
        Maximum orthogonalization residual = 4.63968
        Minimum orthogonalization residual = 0.0296946
        The number of electrons in the projected density = 4.99258

      Projecting the guess density.

        The number of electrons in the guess density = 3
        The number of electrons in the projected density = 2.99826

  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = input_hfch2opt
    restart_file  = input_hfch2opt.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  nuclear repulsion energy =    6.0605491858

  iter     1 energy =  -38.8387714381 delta = 1.79613e-01
  iter     2 energy =  -38.8954139167 delta = 2.21068e-02
  iter     3 energy =  -38.9018480424 delta = 6.51394e-03
  iter     4 energy =  -38.9035861149 delta = 3.97300e-03
  iter     5 energy =  -38.9039210072 delta = 2.09664e-03
  iter     6 energy =  -38.9039523984 delta = 6.11878e-04
  iter     7 energy =  -38.9039568932 delta = 1.73667e-04
  iter     8 energy =  -38.9039583618 delta = 6.25609e-05
  iter     9 energy =  -38.9039588835 delta = 3.09399e-05
  iter    10 energy =  -38.9039590343 delta = 2.30625e-05
  iter    11 energy =  -38.9039588074 delta = 1.16592e-05
  iter    12 energy =  -38.9039588082 delta = 1.98563e-06

  exact = 2.000000
        = 2.005235

  total scf energy =  -38.9039588082

  SCF::compute: gradient accuracy = 1.0000000e-04

  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.0723437546
       2   H  -0.0000000000  -0.0098596415   0.0361718773
       3   H  -0.0000000000   0.0098596415   0.0361718773

  Max Gradient     :   0.0723437546   0.0001000000  no
  Max Displacement :   0.1631551167   0.0001000000  no
  Gradient*Displace:   0.0199812367   0.0001000000  no

  taking step of size 0.267137

  UHF: changing atomic coordinates:
  Molecular formula: CH2
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     C [    0.0000000000     0.0000000000    -0.0137567358]
       2     H [   -0.0000000000     0.9180872040     0.5527363005]
       3     H [   -0.0000000000    -0.9180872040     0.5527363005]
    }
  )
  Atomic Masses:
     12.00000    1.00783    1.00783

  SCF::compute: energy accuracy = 5.4104318e-07

  nuclear repulsion energy =    6.1745107878

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.64406
  Minimum orthogonalization residual = 0.0315744
  iter     1 energy =  -38.9118588251 delta = 1.76426e-01
  iter     2 energy =  -38.9170880649 delta = 6.33353e-03
  iter     3 energy =  -38.9176772290 delta = 2.45920e-03
  iter     4 energy =  -38.9178222790 delta = 1.20300e-03
  iter     5 energy =  -38.9178640234 delta = 6.58936e-04
  iter     6 energy =  -38.9178719888 delta = 3.15406e-04
  iter     7 energy =  -38.9178725731 delta = 1.02172e-04
  iter     8 energy =  -38.9178726042 delta = 2.96979e-05
  iter     9 energy =  -38.9178726066 delta = 7.77832e-06
  iter    10 energy =  -38.9178726069 delta = 2.02350e-06

  exact = 2.000000
        = 2.007297

  total scf energy =  -38.9178726069

  SCF::compute: gradient accuracy = 5.4104318e-05

  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0281975700
       2   H  -0.0000000000  -0.0059669031   0.0140987850
       3   H  -0.0000000000   0.0059669031   0.0140987850

  Max Gradient     :   0.0281975700   0.0001000000  no
  Max Displacement :   0.1186744440   0.0001000000  no
  Gradient*Displace:   0.0060138230   0.0001000000  no

  taking step of size 0.193980

  UHF: changing atomic coordinates:
  Molecular formula: CH2
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     C [    0.0000000000     0.0000000000     0.0490430801]
       2     H [   -0.0000000000     0.9621783344     0.5213363926]
       3     H [   -0.0000000000    -0.9621783344     0.5213363926]
    }
  )
  Atomic Masses:
     12.00000    1.00783    1.00783

  SCF::compute: energy accuracy = 2.5150530e-07

  nuclear repulsion energy =    6.1994809536

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.63046
  Minimum orthogonalization residual = 0.0342926
  iter     1 energy =  -38.9178860785 delta = 1.75832e-01
  iter     2 energy =  -38.9208696990 delta = 3.92458e-03
  iter     3 energy =  -38.9212177640 delta = 1.74511e-03
  iter     4 energy =  -38.9213136287 delta = 9.88672e-04
  iter     5 energy =  -38.9213425432 delta = 6.25049e-04
  iter     6 energy =  -38.9213463996 delta = 2.73717e-04
  iter     7 energy =  -38.9213466611 delta = 1.00625e-04
  iter     8 energy =  -38.9213467090 delta = 2.82291e-05
  iter     9 energy =  -38.9213467192 delta = 7.50091e-06
  iter    10 energy =  -38.9213467203 delta = 1.49340e-06
  iter    11 energy =  -38.9213467192 delta = 6.16367e-07
  iter    12 energy =  -38.9213467193 delta = 3.80071e-07

  exact = 2.000000
        = 2.009858

  total scf energy =  -38.9213467193

  SCF::compute: gradient accuracy = 2.5150530e-05

  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.0050555497
       2   H  -0.0000000000  -0.0013464442   0.0025277749
       3   H  -0.0000000000   0.0013464442   0.0025277749

  Max Gradient     :   0.0050555497   0.0001000000  no
  Max Displacement :   0.0273343395   0.0001000000  no
  Gradient*Displace:   0.0002569674   0.0001000000  no

  taking step of size 0.044419

  UHF: changing atomic coordinates:
  Molecular formula: CH2
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     C [    0.0000000000     0.0000000000     0.0635077906]
       2     H [   -0.0000000000     0.9719413575     0.5141040373]
       3     H [   -0.0000000000    -0.9719413575     0.5141040373]
    }
  )
  Atomic Masses:
     12.00000    1.00783    1.00783

  SCF::compute: energy accuracy = 5.1002684e-08

  nuclear repulsion energy =    6.1996632888

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.62602
  Minimum orthogonalization residual = 0.0349674
  iter     1 energy =  -38.9212964375 delta = 1.75234e-01
  iter     2 energy =  -38.9214637894 delta = 8.84746e-04
  iter     3 energy =  -38.9214849054 delta = 4.21130e-04
  iter     4 energy =  -38.9214911212 delta = 2.57017e-04
  iter     5 energy =  -38.9214929992 delta = 1.71782e-04
  iter     6 energy =  -38.9214931889 delta = 6.62283e-05
  iter     7 energy =  -38.9214903619 delta = 2.50671e-05
  iter     8 energy =  -38.9214903652 delta = 6.72550e-06
  iter     9 energy =  -38.9214903658 delta = 1.51030e-06
  iter    10 energy =  -38.9214903660 delta = 7.50220e-07
  iter    11 energy =  -38.9214932090 delta = 2.76207e-07
  iter    12 energy =  -38.9214932090 delta = 9.41739e-08
  iter    13 energy =  -38.9214932090 delta = 6.49132e-08
  iter    14 energy =  -38.9214932090 delta = 1.40145e-07

  exact = 2.000000
        = 2.010622

  total scf energy =  -38.9214932090

  SCF::compute: gradient accuracy = 5.1002684e-06

  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0008445136
       2   H  -0.0000000000  -0.0001010795   0.0004222568
       3   H  -0.0000000000   0.0001010795   0.0004222568

  Max Gradient     :   0.0008445136   0.0001000000  no
  Max Displacement :   0.0049450047   0.0001000000  no
  Gradient*Displace:   0.0000068353   0.0001000000  yes

  taking step of size 0.007861

  UHF: changing atomic coordinates:
  Molecular formula: CH2
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     C [    0.0000000000     0.0000000000     0.0661245746]
       2     H [   -0.0000000000     0.9734363761     0.5127956453]
       3     H [   -0.0000000000    -0.9734363761     0.5127956453]
    }
  )
  Atomic Masses:
     12.00000    1.00783    1.00783

  SCF::compute: energy accuracy = 6.8779069e-09

  nuclear repulsion energy =    6.2008302171

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.62567
  Minimum orthogonalization residual = 0.0350676
  iter     1 energy =  -38.9214903824 delta = 1.75103e-01
  iter     2 energy =  -38.9214957589 delta = 1.65377e-04
  iter     3 energy =  -38.9214964655 delta = 7.93117e-05
  iter     4 energy =  -38.9214966794 delta = 4.87728e-05
  iter     5 energy =  -38.9214967447 delta = 3.19880e-05
  iter     6 energy =  -38.9214967528 delta = 1.34212e-05
  iter     7 energy =  -38.9214967535 delta = 5.10195e-06
  iter     8 energy =  -38.9214967536 delta = 1.40202e-06
  iter     9 energy =  -38.9214967536 delta = 3.47514e-07
  iter    10 energy =  -38.9214967536 delta = 7.76211e-08
  iter    11 energy =  -38.9214967536 delta = 5.30724e-08
  iter    12 energy =  -38.9214967536 delta = 3.49585e-08
  iter    13 energy =  -38.9214967536 delta = 1.20331e-08

  exact = 2.000000
        = 2.010761

  total scf energy =  -38.9214967536

  SCF::compute: gradient accuracy = 6.8779069e-07

  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.0000068158
       2   H  -0.0000000000  -0.0000388572   0.0000034079
       3   H  -0.0000000000   0.0000388572   0.0000034079

  Max Gradient     :   0.0000388572   0.0001000000  yes
  Max Displacement :   0.0002372060   0.0001000000  no
  Gradient*Displace:   0.0000000204   0.0001000000  yes

  taking step of size 0.000380

  UHF: changing atomic coordinates:
  Molecular formula: CH2
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     C [    0.0000000000     0.0000000000     0.0662256311]
       2     H [   -0.0000000000     0.9735619001     0.5127451171]
       3     H [   -0.0000000000    -0.9735619001     0.5127451171]
    }
  )
  Atomic Masses:
     12.00000    1.00783    1.00783

  SCF::compute: energy accuracy = 5.7704641e-10

  nuclear repulsion energy =    6.2005134937

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.62552
  Minimum orthogonalization residual = 0.0350774
  iter     1 energy =  -38.9214967472 delta = 1.75074e-01
  iter     2 energy =  -38.9214967607 delta = 8.17012e-06
  iter     3 energy =  -38.9214967621 delta = 2.90098e-06
  iter     4 energy =  -38.9214967624 delta = 1.56280e-06
  iter     5 energy =  -38.9214967626 delta = 1.12024e-06
  iter     6 energy =  -38.9214967626 delta = 6.52077e-07
  iter     7 energy =  -38.9214967626 delta = 2.76352e-07
  iter     8 energy =  -38.9214967626 delta = 1.01762e-07
  iter     9 energy =  -38.9214967626 delta = 2.48457e-08
  iter    10 energy =  -38.9214967626 delta = 7.23859e-09
  iter    11 energy =  -38.9214967626 delta = 6.90695e-09
  iter    12 energy =  -38.9214967626 delta = 6.68513e-09
  iter    13 energy =  -38.9214967626 delta = 5.23641e-09
  iter    14 energy =  -38.9214967626 delta = 3.01457e-09
  iter    15 energy =  -38.9214967626 delta = 1.40280e-09

  exact = 2.000000
        = 2.010769

  total scf energy =  -38.9214967626

  SCF::compute: gradient accuracy = 5.7704641e-08

  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.0000075184
       2   H  -0.0000000000   0.0000095430   0.0000037592
       3   H  -0.0000000000  -0.0000095430   0.0000037592

  Max Gradient     :   0.0000095430   0.0001000000  yes
  Max Displacement :   0.0000244396   0.0001000000  yes
  Gradient*Displace:   0.0000000005   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -38.9214967626

  Function Parameters:
    value_accuracy    = 1.626125e-10 (5.770464e-10) (computed)
    gradient_accuracy = 1.626125e-08 (5.770464e-08) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000     0.0662256311]
         2     H [   -0.0000000000     0.9735619001     0.5127451171]
         3     H [   -0.0000000000    -0.9735619001     0.5127451171]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.07107    1    2         C-H
      STRE       s2     1.07107    1    3         C-H
    Bends:
      BEND       b1   130.72334    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 19
    nshell = 8
    nprim  = 19
    name = "6-31G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    C   -0.225970  3.254579  2.965977  0.005413
      2    H    0.112985  0.887015
      3    H    0.112985  0.887015

  SCF Parameters:
    maxiter = 100
    density_reset_frequency = 10
    level_shift = 0.250000

  UnrestrictedSCF Parameters:
    charge = 0
    nalpha = 5
    nbeta = 3
    alpha = [ 3 0 1 1 ]
    beta  = [ 2 0 0 1 ]

                               CPU Wall
mpqc:                         2.47 2.54
  NAO:                        0.02 0.02
  calc:                       2.21 2.27
    compute gradient:         0.66 0.69
      nuc rep:                0.00 0.00
      one electron gradient:  0.09 0.09
      overlap gradient:       0.04 0.03
      two electron gradient:  0.53 0.57
    vector:                   1.53 1.55
      density:                0.04 0.05
      evals:                  0.13 0.11
      extrap:                 0.16 0.16
      fock:                   1.01 1.05
        start thread:         0.20 0.19
        stop thread:          0.00 0.01
  input:                      0.24 0.25
    vector:                   0.09 0.10
      density:                0.00 0.01
      evals:                  0.01 0.01
      extrap:                 0.02 0.02
      fock:                   0.04 0.06
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sat Apr  6 14:00:26 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/input_hfch2opt.qci0000644001335200001440000000003610250460746022333 0ustar  cljanssusersmethod: generic
optimize: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/input_hfh2ofreq.in0000644001335200001440000000024410250460746022335 0ustar  cljanssusers
molecule:
    O    0.172   0.000   0.000
    H    0.745   0.000   0.754
    H    0.745   0.000  -0.754

frequencies: yes
checkpoint: no

method: HF

basis: 6-31G*
mpqc-2.3.1/src/bin/mpqc/validate/ref/input_hfh2ofreq.out0000644001335200001440000005774710250460746022562 0ustar  cljanssusers  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:00:26 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Molecule: setting point group to c2v
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-31gS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94039
      Minimum orthogonalization residual = 0.335627
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 7967676 bytes
      nuclear repulsion energy =    9.2914265473

                       565 integrals
      iter     1 energy =  -74.6442059283 delta = 7.46913e-01
                       565 integrals
      iter     2 energy =  -74.9411785471 delta = 2.32701e-01
                       565 integrals
      iter     3 energy =  -74.9598835707 delta = 6.74768e-02
                       565 integrals
      iter     4 energy =  -74.9608017389 delta = 1.82839e-02
                       565 integrals
      iter     5 energy =  -74.9608457808 delta = 4.27179e-03
                       565 integrals
      iter     6 energy =  -74.9608460189 delta = 2.87494e-04
                       565 integrals
      iter     7 energy =  -74.9608460194 delta = 1.50392e-05

      HOMO is     1  B1 =  -0.391179
      LUMO is     4  A1 =   0.614055

      total scf energy =  -74.9608460194

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            10     1     3     5
        Maximum orthogonalization residual = 4.69613
        Minimum orthogonalization residual = 0.0219193
        The number of electrons in the projected density = 9.95801

  docc = [ 3 0 1 1 ]
  nbasis = 19

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = input_hfh2ofreq
    restart_file  = input_hfh2ofreq.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 236328 bytes
  integral cache = 7760632 bytes
  nuclear repulsion energy =    9.2914265473

                 19108 integrals
  iter     1 energy =  -75.8313984939 delta = 2.12979e-01
                 19108 integrals
  iter     2 energy =  -75.9893342668 delta = 5.77199e-02
                 19108 integrals
  iter     3 energy =  -76.0061172655 delta = 1.48537e-02
                 19108 integrals
  iter     4 energy =  -76.0104307742 delta = 6.83190e-03
                 19108 integrals
  iter     5 energy =  -76.0107349333 delta = 2.29768e-03
                 19108 integrals
  iter     6 energy =  -76.0107461220 delta = 5.11193e-04
                 19108 integrals
  iter     7 energy =  -76.0107462842 delta = 5.25319e-05
                 19108 integrals
  iter     8 energy =  -76.0107462976 delta = 1.68043e-05
                 19108 integrals
  iter     9 energy =  -76.0107462983 delta = 4.02927e-06
                 19108 integrals
  iter    10 energy =  -76.0107462984 delta = 1.15008e-06

  HOMO is     1  B1 =  -0.498217
  LUMO is     4  A1 =   0.213089

  total scf energy =  -76.0107462984

  Value of the MolecularEnergy:  -76.0107462984

  The external rank is 6
  Computing molecular hessian from 6 displacements:
  Starting at displacement: 0
  Hessian options: 
    displacement: 0.01 bohr
    gradient_accuracy: 1e-05 au
    eliminate_cubic_terms: yes
    only_totally_symmetric: no

  Beginning displacement 0:
  Molecule: setting point group to c2v
  Displacement is A1 in c2v.  Using point group c2v for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 236328 bytes
  integral cache = 7760632 bytes
  nuclear repulsion energy =    9.2914265473

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.69613
  Minimum orthogonalization residual = 0.0219193
                 19108 integrals
  iter     1 energy =  -76.0107462984 delta = 2.09895e-01
                 19108 integrals
  iter     2 energy =  -76.0107462984 delta = 1.86331e-08

  HOMO is     1  B1 =  -0.498218
  LUMO is     4  A1 =   0.213089

  total scf energy =  -76.0107462984

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O   0.0004691490   0.0000000000   0.0000000000
       2   H  -0.0002345745  -0.0000000000  -0.0002321324
       3   H  -0.0002345745  -0.0000000000   0.0002321324

  Beginning displacement 1:
  Molecule: setting point group to c2v
  Displacement is A1 in c2v.  Using point group c2v for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 236328 bytes
  integral cache = 7760632 bytes
  nuclear repulsion energy =    9.2713628191

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.69009
  Minimum orthogonalization residual = 0.0219947
                 19108 integrals
  iter     1 energy =  -76.0107168738 delta = 2.09903e-01
                 19108 integrals
  iter     2 energy =  -76.0107327055 delta = 4.41842e-04
                 19108 integrals
  iter     3 energy =  -76.0107332524 delta = 9.95819e-05
                 19108 integrals
  iter     4 energy =  -76.0107333392 delta = 3.04180e-05
                 19108 integrals
  iter     5 energy =  -76.0107333482 delta = 1.06061e-05
                 19108 integrals
  iter     6 energy =  -76.0107333492 delta = 4.39723e-06
                 19108 integrals
  iter     7 energy =  -76.0107333492 delta = 8.82987e-07
                 19108 integrals
  iter     8 energy =  -76.0107333492 delta = 1.73915e-07

  HOMO is     1  B1 =  -0.497903
  LUMO is     4  A1 =   0.212736

  total scf energy =  -76.0107333492

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O  -0.0010405841   0.0000000000  -0.0000000000
       2   H   0.0005202920  -0.0000000000   0.0022405305
       3   H   0.0005202920  -0.0000000000  -0.0022405305

  Beginning displacement 2:
  Molecule: setting point group to c2v
  Displacement is A1 in c2v.  Using point group c2v for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 236328 bytes
  integral cache = 7760632 bytes
  nuclear repulsion energy =    9.2483981954

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.68748
  Minimum orthogonalization residual = 0.0220808
                 19108 integrals
  iter     1 energy =  -76.0106433186 delta = 2.09707e-01
                 19108 integrals
  iter     2 energy =  -76.0106998497 delta = 1.24263e-03
                 19108 integrals
  iter     3 energy =  -76.0107037606 delta = 2.93534e-04
                 19108 integrals
  iter     4 energy =  -76.0107045194 delta = 1.00100e-04
                 19108 integrals
  iter     5 energy =  -76.0107046612 delta = 4.91826e-05
                 19108 integrals
  iter     6 energy =  -76.0107046779 delta = 2.31661e-05
                 19108 integrals
  iter     7 energy =  -76.0107046780 delta = 1.57454e-06
                 19108 integrals
  iter     8 energy =  -76.0107046780 delta = 2.73161e-07

  HOMO is     1  B1 =  -0.498108
  LUMO is     4  A1 =   0.212038

  total scf energy =  -76.0107046780

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O  -0.0066012454   0.0000000000   0.0000000000
       2   H   0.0033006227  -0.0000000000   0.0031779831
       3   H   0.0033006227  -0.0000000000  -0.0031779831

  Beginning displacement 3:
  Molecule: setting point group to c2v
  Displacement is A1 in c2v.  Using point group c2v for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 236328 bytes
  integral cache = 7760632 bytes
  nuclear repulsion energy =    9.3114638385

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.70216
  Minimum orthogonalization residual = 0.0218448
                 19108 integrals
  iter     1 energy =  -76.0106307945 delta = 2.10102e-01
                 19108 integrals
  iter     2 energy =  -76.0107221272 delta = 1.46434e-03
                 19108 integrals
  iter     3 energy =  -76.0107280713 delta = 3.42812e-04
                 19108 integrals
  iter     4 energy =  -76.0107295333 delta = 1.36029e-04
                 19108 integrals
  iter     5 energy =  -76.0107296860 delta = 4.54298e-05
                 19108 integrals
  iter     6 energy =  -76.0107297039 delta = 2.30328e-05
                 19108 integrals
  iter     7 energy =  -76.0107297041 delta = 2.17592e-06
                 19108 integrals
  iter     8 energy =  -76.0107297041 delta = 4.74694e-07

  HOMO is     1  B1 =  -0.498531
  LUMO is     4  A1 =   0.213430

  total scf energy =  -76.0107297041

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O   0.0020165841   0.0000000000   0.0000000000
       2   H  -0.0010082920  -0.0000000000  -0.0027230783
       3   H  -0.0010082920  -0.0000000000   0.0027230783

  Beginning displacement 4:
  Molecule: setting point group to c2v
  Displacement is A1 in c2v.  Using point group c2v for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 236328 bytes
  integral cache = 7760632 bytes
  nuclear repulsion energy =    9.3346656189

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.70475
  Minimum orthogonalization residual = 0.0217598
                 19108 integrals
  iter     1 energy =  -76.0106278992 delta = 2.10097e-01
                 19108 integrals
  iter     2 energy =  -76.0106864378 delta = 1.27390e-03
                 19108 integrals
  iter     3 energy =  -76.0106904174 delta = 2.99792e-04
                 19108 integrals
  iter     4 energy =  -76.0106911794 delta = 1.00691e-04
                 19108 integrals
  iter     5 energy =  -76.0106913183 delta = 4.92094e-05
                 19108 integrals
  iter     6 energy =  -76.0106913345 delta = 2.29549e-05
                 19108 integrals
  iter     7 energy =  -76.0106913346 delta = 1.58762e-06
                 19108 integrals
  iter     8 energy =  -76.0106913346 delta = 2.59742e-07

  HOMO is     1  B1 =  -0.498334
  LUMO is     4  A1 =   0.214132

  total scf energy =  -76.0106913346

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O   0.0076545848   0.0000000000   0.0000000000
       2   H  -0.0038272924  -0.0000000000  -0.0037750779
       3   H  -0.0038272924  -0.0000000000   0.0037750779

  Beginning displacement 5:
  Molecule: setting point group to cs
  Displacement is B2 in c2v.  Using point group cs for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 236328 bytes
  integral cache = 7760632 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 7967676 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             6     1
      Maximum orthogonalization residual = 1.94042
      Minimum orthogonalization residual = 0.3354
      nuclear repulsion energy =    9.2917138257

                       733 integrals
      iter     1 energy =  -74.6441111903 delta = 7.46789e-01
                       733 integrals
      iter     2 energy =  -74.9410849693 delta = 2.27702e-01
                       733 integrals
      iter     3 energy =  -74.9597742006 delta = 6.70496e-02
                       733 integrals
      iter     4 energy =  -74.9607071950 delta = 1.85604e-02
                       733 integrals
      iter     5 energy =  -74.9607494303 delta = 3.80143e-03
                       733 integrals
      iter     6 energy =  -74.9607496841 delta = 2.82464e-04
                       733 integrals
      iter     7 energy =  -74.9607496844 delta = 9.74967e-06

      HOMO is     1  A" =  -0.391187
      LUMO is     5  A' =   0.613805

      total scf energy =  -74.9607496844

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            15     4
        Maximum orthogonalization residual = 4.69616
        Minimum orthogonalization residual = 0.0219165
        The number of electrons in the projected density = 9.95801

  nuclear repulsion energy =    9.2917138257

                 25330 integrals
  iter     1 energy =  -75.8313073803 delta = 2.12869e-01
                 25330 integrals
  iter     2 energy =  -75.9892651359 delta = 5.76207e-02
                 25330 integrals
  iter     3 energy =  -76.0060646997 delta = 1.47923e-02
                 25330 integrals
  iter     4 energy =  -76.0103608950 delta = 6.82584e-03
                 25330 integrals
  iter     5 energy =  -76.0106645434 delta = 2.29496e-03
                 25330 integrals
  iter     6 energy =  -76.0106757084 delta = 5.10629e-04
                 25330 integrals
  iter     7 energy =  -76.0106758705 delta = 5.24087e-05
                 25330 integrals
  iter     8 energy =  -76.0106758838 delta = 1.66862e-05
                 25330 integrals
  iter     9 energy =  -76.0106758846 delta = 3.98484e-06
                 25330 integrals
  iter    10 energy =  -76.0106758846 delta = 1.13646e-06
                 25330 integrals
  iter    11 energy =  -76.0106758846 delta = 1.45371e-07

  HOMO is     1  A" =  -0.498222
  LUMO is     5  A' =   0.213059

  total scf energy =  -76.0106758846

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O   0.0006454807   0.0000000000  -0.0105297251
       2   H   0.0036801738  -0.0000000000   0.0049428248
       3   H  -0.0043256545  -0.0000000000   0.0055869003
  Molecule: setting point group to c2v
  The external rank is 6

  Frequencies (cm-1; negative is imaginary):
  A1
     1  4074.63
     2  1825.22

  B2
     3  4193.34

  THERMODYNAMIC ANALYSIS:

  Contributions to the nonelectronic enthalpy at 298.15 K:
                     kJ/mol       kcal/mol
    E0vib        =   60.3707      14.4289
    Evib(T)      =    0.0033       0.0008
    Erot(T)      =    3.7185       0.8887
    Etrans(T)    =    3.7185       0.8887
    PV(T)        =    2.4790       0.5925
    Total nonelectronic enthalpy:
    H_nonel(T)   =   70.2899      16.7997

  Contributions to the entropy at 298.15 K and 1.0 atm:
                     J/(mol*K)    cal/(mol*K)
    S_trans(T,P) =  144.8020      34.6085
    S_rot(T)     =   43.4035      10.3737
    S_vib(T)     =    0.0122       0.0029
    S_el         =    0.0000       0.0000
    Total entropy:
    S_total(T,P) =  188.2176      44.9851
  
  Various data used for thermodynamic analysis:
  
  Nonlinear molecule
  Principal moments of inertia (amu*angstrom^2): 0.58773, 1.14593, 1.73366
  Point group: c2v
  Order of point group: 4
  Rotational symmetry number: 2
  Rotational temperatures (K): 41.2676, 21.1656, 13.9902
  Electronic degeneracy: 1

  Function Parameters:
    value_accuracy    = 2.772912e-08 (1.000000e-07)
    gradient_accuracy = 2.772912e-06 (1.000000e-06)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      symmetry_frame = [
        [ -0.0000000000000000  0.0000000000000000  1.0000000000000000]
        [  1.0000000000000000  0.0000000000000000 -0.0000000000000000]
        [ -0.0000000000000000  1.0000000000000000 -0.0000000000000000]]
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [   -0.0641272226     0.0000000000     0.0000000000]
         2     H [    0.5088727774    -0.0000000000     0.7540000000]
         3     H [    0.5088727774    -0.0000000000    -0.7540000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

  GaussianBasisSet:
    nbasis = 19
    nshell = 8
    nprim  = 19
    name = "6-31G*"

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 236328 bytes
  integral cache = 7760632 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 7967676 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94039
      Minimum orthogonalization residual = 0.335627
      nuclear repulsion energy =    9.2914265473

                       565 integrals
      iter     1 energy =  -74.6442059283 delta = 7.46913e-01
                       565 integrals
      iter     2 energy =  -74.9411785471 delta = 2.32701e-01
                       565 integrals
      iter     3 energy =  -74.9598835707 delta = 6.74768e-02
                       565 integrals
      iter     4 energy =  -74.9608017389 delta = 1.82839e-02
                       565 integrals
      iter     5 energy =  -74.9608457808 delta = 4.27179e-03
                       565 integrals
      iter     6 energy =  -74.9608460189 delta = 2.87494e-04
                       565 integrals
      iter     7 energy =  -74.9608460194 delta = 1.50392e-05

      HOMO is     1  B1 =  -0.391179
      LUMO is     4  A1 =   0.614055

      total scf energy =  -74.9608460194

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            10     1     3     5
        Maximum orthogonalization residual = 4.69613
        Minimum orthogonalization residual = 0.0219193
        The number of electrons in the projected density = 9.95801

  nuclear repulsion energy =    9.2914265473

                 19108 integrals
  iter     1 energy =  -75.8313984939 delta = 2.12979e-01
                 19108 integrals
  iter     2 energy =  -75.9893342668 delta = 5.77199e-02
                 19108 integrals
  iter     3 energy =  -76.0061172655 delta = 1.48537e-02
                 19108 integrals
  iter     4 energy =  -76.0104307742 delta = 6.83190e-03
                 19108 integrals
  iter     5 energy =  -76.0107349333 delta = 2.29768e-03
                 19108 integrals
  iter     6 energy =  -76.0107461220 delta = 5.11193e-04
                 19108 integrals
  iter     7 energy =  -76.0107462842 delta = 5.25319e-05
                 19108 integrals
  iter     8 energy =  -76.0107462976 delta = 1.68043e-05
                 19108 integrals
  iter     9 energy =  -76.0107462983 delta = 4.02927e-06
                 19108 integrals
  iter    10 energy =  -76.0107462984 delta = 1.15008e-06
                 19108 integrals
  iter    11 energy =  -76.0107462984 delta = 1.44804e-07

  HOMO is     1  B1 =  -0.498218
  LUMO is     4  A1 =   0.213089

  total scf energy =  -76.0107462984
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    O   -0.954701  3.748465  5.194988  0.011248
      2    H    0.477351  0.522649
      3    H    0.477351  0.522649

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 5
    docc = [ 3 0 1 1 ]

                               CPU Wall
mpqc:                         1.87 1.99
  NAO:                        0.21 0.22
    vector:                   0.18 0.20
      density:                0.00 0.00
      evals:                  0.04 0.01
      extrap:                 0.02 0.01
      fock:                   0.04 0.09
        accum:                0.00 0.00
        ao_gmat:              0.03 0.03
          start thread:       0.03 0.03
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.03
        sum:                  0.00 0.00
        symm:                 0.00 0.03
      vector:                 0.05 0.05
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.01
        fock:                 0.03 0.02
          accum:              0.00 0.00
          ao_gmat:            0.01 0.01
            start thread:     0.01 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.01 0.01
          sum:                0.00 0.00
          symm:               0.01 0.01
  calc:                       0.12 0.13
    vector:                   0.11 0.13
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.00 0.01
      fock:                   0.09 0.09
        accum:                0.00 0.00
        ao_gmat:              0.04 0.03
          start thread:       0.03 0.03
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.04 0.02
        sum:                  0.00 0.00
        symm:                 0.01 0.03
  hessian:                    1.35 1.42
    compute gradient:         0.62 0.68
      nuc rep:                0.00 0.00
      one electron gradient:  0.06 0.07
      overlap gradient:       0.05 0.03
      two electron gradient:  0.51 0.57
        contribution:         0.09 0.15
          start thread:       0.09 0.11
          stop thread:        0.00 0.03
        setup:                0.42 0.42
    vector:                   0.69 0.71
      density:                0.01 0.01
      evals:                  0.04 0.03
      extrap:                 0.03 0.05
      fock:                   0.42 0.40
        accum:                0.00 0.00
        ao_gmat:              0.16 0.17
          start thread:       0.15 0.15
          stop thread:        0.00 0.01
        init pmax:            0.00 0.00
        local data:           0.03 0.01
        setup:                0.06 0.09
        sum:                  0.00 0.00
        symm:                 0.16 0.12
      vector:                 0.05 0.04
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.03 0.00
        fock:                 0.00 0.02
          accum:              0.00 0.00
          ao_gmat:            0.00 0.01
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.01
  input:                      0.18 0.21
    vector:                   0.03 0.04
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sat Apr  6 14:00:28 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/input_hfh2ofreq.qci0000644001335200001440000000003510250460746022501 0ustar  cljanssusersmethod: generic
optimize: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/input_hfh2oopt.in0000644001335200001440000000024110250460746022177 0ustar  cljanssusers
molecule:
    O    0.172   0.000   0.000
    H    0.745   0.000   0.754
    H    0.745   0.000  -0.754

optimize: yes
checkpoint: no

method: HF

basis: 6-31G*
mpqc-2.3.1/src/bin/mpqc/validate/ref/input_hfh2oopt.out0000644001335200001440000003203410250460746022405 0ustar  cljanssusers  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:00:28 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Molecule: setting point group to c2v

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-31gS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94039
      Minimum orthogonalization residual = 0.335627
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 7967676 bytes
      nuclear repulsion energy =    9.2914265473

                       565 integrals
      iter     1 energy =  -74.6442059283 delta = 7.46913e-01
                       565 integrals
      iter     2 energy =  -74.9411785471 delta = 2.32701e-01
                       565 integrals
      iter     3 energy =  -74.9598835707 delta = 6.74768e-02
                       565 integrals
      iter     4 energy =  -74.9608017389 delta = 1.82839e-02
                       565 integrals
      iter     5 energy =  -74.9608457808 delta = 4.27179e-03
                       565 integrals
      iter     6 energy =  -74.9608460189 delta = 2.87494e-04
                       565 integrals
      iter     7 energy =  -74.9608460194 delta = 1.50392e-05

      HOMO is     1  B1 =  -0.391179
      LUMO is     4  A1 =   0.614055

      total scf energy =  -74.9608460194

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            10     1     3     5
        Maximum orthogonalization residual = 4.69613
        Minimum orthogonalization residual = 0.0219193
        The number of electrons in the projected density = 9.95801

  docc = [ 3 0 1 1 ]
  nbasis = 19

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = input_hfh2oopt
    restart_file  = input_hfh2oopt.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 236328 bytes
  integral cache = 7760632 bytes
  nuclear repulsion energy =    9.2914265473

                 19108 integrals
  iter     1 energy =  -75.8313984939 delta = 2.12979e-01
                 19108 integrals
  iter     2 energy =  -75.9893342668 delta = 5.77199e-02
                 19108 integrals
  iter     3 energy =  -76.0061172655 delta = 1.48537e-02
                 19108 integrals
  iter     4 energy =  -76.0104307742 delta = 6.83190e-03
                 19108 integrals
  iter     5 energy =  -76.0107349333 delta = 2.29768e-03
                 19108 integrals
  iter     6 energy =  -76.0107461220 delta = 5.11193e-04
                 19108 integrals
  iter     7 energy =  -76.0107462842 delta = 5.25319e-05
                 19108 integrals
  iter     8 energy =  -76.0107462976 delta = 1.68043e-05
                 19108 integrals
  iter     9 energy =  -76.0107462983 delta = 4.02927e-06
                 19108 integrals
  iter    10 energy =  -76.0107462984 delta = 1.15008e-06

  HOMO is     1  B1 =  -0.498217
  LUMO is     4  A1 =   0.213089

  total scf energy =  -76.0107462984

  SCF::compute: gradient accuracy = 1.0000000e-04

  Total Gradient:
       1   O   0.0004691585   0.0000000000   0.0000000000
       2   H  -0.0002345793  -0.0000000000  -0.0002321292
       3   H  -0.0002345793  -0.0000000000   0.0002321292

  Max Gradient     :   0.0004691585   0.0001000000  no
  Max Displacement :   0.0005251506   0.0001000000  no
  Gradient*Displace:   0.0000005904   0.0001000000  yes

  taking step of size 0.001260

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    symmetry_frame = [
      [ -0.0000000000000000  0.0000000000000000  1.0000000000000000]
      [  1.0000000000000000  0.0000000000000000 -0.0000000000000000]
      [ -0.0000000000000000  1.0000000000000000 -0.0000000000000000]]
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0643878496     0.0000000000     0.0000000000]
       2     H [    0.5090030909    -0.0000000000     0.7542778978]
       3     H [    0.5090030909    -0.0000000000    -0.7542778978]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 4.1073160e-09

  integral intermediate storage = 236328 bytes
  integral cache = 7760632 bytes
  nuclear repulsion energy =    9.2869773137

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.69512
  Minimum orthogonalization residual = 0.0219359
                 19108 integrals
  iter     1 energy =  -76.0107459308 delta = 2.09882e-01
                 19108 integrals
  iter     2 energy =  -76.0107464003 delta = 1.07198e-04
                 19108 integrals
  iter     3 energy =  -76.0107464321 delta = 2.51663e-05
                 19108 integrals
  iter     4 energy =  -76.0107464399 delta = 1.00106e-05
                 19108 integrals
  iter     5 energy =  -76.0107464408 delta = 3.50122e-06
                 19108 integrals
  iter     6 energy =  -76.0107464409 delta = 1.79585e-06
                 19108 integrals
  iter     7 energy =  -76.0107464409 delta = 1.59204e-07
                 19108 integrals
  iter     8 energy =  -76.0107464409 delta = 3.21166e-08

  HOMO is     1  B1 =  -0.498191
  LUMO is     4  A1 =   0.212989

  total scf energy =  -76.0107464409

  SCF::compute: gradient accuracy = 4.1073160e-07

  Total Gradient:
       1   O  -0.0001629227   0.0000000000  -0.0000000000
       2   H   0.0000814614  -0.0000000000   0.0001757011
       3   H   0.0000814614  -0.0000000000  -0.0001757011

  Max Gradient     :   0.0001757011   0.0001000000  no
  Max Displacement :   0.0003394746   0.0001000000  no
  Gradient*Displace:   0.0000001265   0.0001000000  yes

  taking step of size 0.000461

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    symmetry_frame = [
      [ -0.0000000000000000  0.0000000000000000  1.0000000000000000]
      [  1.0000000000000000  0.0000000000000000 -0.0000000000000000]
      [ -0.0000000000000000  1.0000000000000000 -0.0000000000000000]]
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0643722169     0.0000000000     0.0000000000]
       2     H [    0.5089952746    -0.0000000000     0.7540982555]
       3     H [    0.5089952746    -0.0000000000    -0.7540982555]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 2.2646775e-09

  integral intermediate storage = 236328 bytes
  integral cache = 7760632 bytes
  nuclear repulsion energy =    9.2885437487

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.69553
  Minimum orthogonalization residual = 0.0219301
                 19108 integrals
  iter     1 energy =  -76.0107464455 delta = 2.09899e-01
                 19108 integrals
  iter     2 energy =  -76.0107465038 delta = 3.11946e-05
                 19108 integrals
  iter     3 energy =  -76.0107465066 delta = 7.31582e-06
                 19108 integrals
  iter     4 energy =  -76.0107465073 delta = 2.77883e-06
                 19108 integrals
  iter     5 energy =  -76.0107465073 delta = 7.57987e-07
                 19108 integrals
  iter     6 energy =  -76.0107465073 delta = 3.28992e-07
                 19108 integrals
  iter     7 energy =  -76.0107465073 delta = 3.76425e-08
                 19108 integrals
  iter     8 energy =  -76.0107465073 delta = 9.08826e-09

  HOMO is     1  B1 =  -0.498207
  LUMO is     4  A1 =   0.213021

  total scf energy =  -76.0107465073

  SCF::compute: gradient accuracy = 2.2646775e-07

  Total Gradient:
       1   O   0.0000139976   0.0000000000  -0.0000000000
       2   H  -0.0000069988  -0.0000000000   0.0000101516
       3   H  -0.0000069988  -0.0000000000  -0.0000101516

  Max Gradient     :   0.0000139976   0.0001000000  yes
  Max Displacement :   0.0000501800   0.0001000000  yes
  Gradient*Displace:   0.0000000018   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -76.0107465073

  Function Parameters:
    value_accuracy    = 1.997497e-09 (2.264677e-09) (computed)
    gradient_accuracy = 1.997497e-07 (2.264677e-07) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      symmetry_frame = [
        [ -0.0000000000000000  0.0000000000000000  1.0000000000000000]
        [  1.0000000000000000  0.0000000000000000 -0.0000000000000000]
        [ -0.0000000000000000  1.0000000000000000 -0.0000000000000000]]
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [   -0.0643722169     0.0000000000     0.0000000000]
         2     H [    0.5089952746    -0.0000000000     0.7540982555]
         3     H [    0.5089952746    -0.0000000000    -0.7540982555]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.94732    1    2         O-H
      STRE       s2     0.94732    1    3         O-H
    Bends:
      BEND       b1   105.50598    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 19
    nshell = 8
    nprim  = 19
    name = "6-31G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    O   -0.954781  3.748694  5.194840  0.011247
      2    H    0.477391  0.522609
      3    H    0.477391  0.522609

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 5
    docc = [ 3 0 1 1 ]

                               CPU Wall
mpqc:                         0.89 0.92
  NAO:                        0.02 0.02
  calc:                       0.69 0.71
    compute gradient:         0.32 0.33
      nuc rep:                0.00 0.00
      one electron gradient:  0.04 0.04
      overlap gradient:       0.01 0.02
      two electron gradient:  0.27 0.28
        contribution:         0.06 0.07
          start thread:       0.06 0.05
          stop thread:        0.00 0.01
        setup:                0.21 0.21
    vector:                   0.36 0.37
      density:                0.00 0.01
      evals:                  0.03 0.02
      extrap:                 0.05 0.03
      fock:                   0.20 0.23
        accum:                0.00 0.00
        ao_gmat:              0.07 0.09
          start thread:       0.07 0.08
          stop thread:        0.00 0.01
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.03 0.06
        sum:                  0.00 0.00
        symm:                 0.10 0.07
  input:                      0.18 0.19
    vector:                   0.04 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.03 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sat Apr  6 14:00:29 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/input_hfh2oopt.qci0000644001335200001440000000003610250460746022347 0ustar  cljanssusersmethod: generic
optimize: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/input_ksh2o.in0000644001335200001440000000025710250460746021503 0ustar  cljanssusers
molecule:
    O    0.172   0.000   0.000
    H    0.745   0.000   0.754
    H    0.745   0.000  -0.754

optimize: yes
checkpoint: no

method: KS (xc = XALPHA)

basis: 6-31G*
mpqc-2.3.1/src/bin/mpqc/validate/ref/input_ksh2o.out0000644001335200001440000006027710250460746021714 0ustar  cljanssusers  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:00:29 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Molecule: setting point group to c2v

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-31gS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94039
      Minimum orthogonalization residual = 0.335627
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 7967676 bytes
      nuclear repulsion energy =    9.2914265473

                       565 integrals
      iter     1 energy =  -74.6442059283 delta = 7.46913e-01
                       565 integrals
      iter     2 energy =  -74.9411785471 delta = 2.32701e-01
                       565 integrals
      iter     3 energy =  -74.9598835707 delta = 6.74768e-02
                       565 integrals
      iter     4 energy =  -74.9608017389 delta = 1.82839e-02
                       565 integrals
      iter     5 energy =  -74.9608457808 delta = 4.27179e-03
                       565 integrals
      iter     6 energy =  -74.9608460189 delta = 2.87494e-04
                       565 integrals
      iter     7 energy =  -74.9608460194 delta = 1.50392e-05

      HOMO is     1  B1 =  -0.391179
      LUMO is     4  A1 =   0.614055

      total scf energy =  -74.9608460194

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            10     1     3     5
        Maximum orthogonalization residual = 4.69613
        Minimum orthogonalization residual = 0.0219193
        The number of electrons in the projected density = 9.95801

  docc = [ 3 0 1 1 ]
  nbasis = 19

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = input_ksh2o
    restart_file  = input_ksh2o.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 8
    ncell = 29700
    ave nsh/cell = 1.56054
    max nsh/cell = 8
  integral intermediate storage = 236328 bytes
  integral cache = 7760632 bytes
  nuclear repulsion energy =    9.2914265473

  Total integration points = 4049
  Integrated electron density error = -0.000336357342
  iter     1 energy =  -75.3981819726 delta = 2.12979e-01
  Total integration points = 11317
  Integrated electron density error = -0.000016642076
  iter     2 energy =  -75.5157241384 delta = 9.24487e-02
  Total integration points = 11317
  Integrated electron density error = -0.000024082431
  iter     3 energy =  -75.5091968634 delta = 5.49769e-02
  Total integration points = 11317
  Integrated electron density error = -0.000021249196
  iter     4 energy =  -75.5840055306 delta = 2.69989e-02
  Total integration points = 46071
  Integrated electron density error = 0.000000349730
  iter     5 energy =  -75.5841179204 delta = 9.68543e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000349681
  iter     6 energy =  -75.5841236451 delta = 2.35734e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000349930
  iter     7 energy =  -75.5841237042 delta = 3.40731e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000349927
  iter     8 energy =  -75.5841237073 delta = 6.21547e-06

  HOMO is     1  B1 =  -0.196975
  LUMO is     4  A1 =   0.073994

  total scf energy =  -75.5841237073

  SCF::compute: gradient accuracy = 1.0000000e-04

  Initializing ShellExtent
    nshell = 8
    ncell = 29700
    ave nsh/cell = 1.56054
    max nsh/cell = 8
  Total integration points = 46071
  Integrated electron density error = 0.000000351937
  Total Gradient:
       1   O   0.0380058220  -0.0000000001  -0.0000000003
       2   H  -0.0190029108  -0.0000000000  -0.0229262112
       3   H  -0.0190029112   0.0000000001   0.0229262116

  Max Gradient     :   0.0380058220   0.0001000000  no
  Max Displacement :   0.0580660100   0.0001000000  no
  Gradient*Displace:   0.0047054944   0.0001000000  no

  taking step of size 0.111702

  CLKS: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    symmetry_frame = [
      [ -0.0000000000000000  0.0000000000000000  1.0000000000000000]
      [  1.0000000000000000  0.0000000000000000 -0.0000000000000000]
      [ -0.0000000000000000  1.0000000000000000 -0.0000000000000000]]
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0830913961     0.0000000000     0.0000000000]
       2     H [    0.5183548641    -0.0000000000     0.7847272115]
       3     H [    0.5183548641    -0.0000000000    -0.7847272115]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 3.4055335e-07

  Initializing ShellExtent
    nshell = 8
    ncell = 29700
    ave nsh/cell = 1.56051
    max nsh/cell = 8
  integral intermediate storage = 236328 bytes
  integral cache = 7760632 bytes
  nuclear repulsion energy =    8.9007480652

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.60165
  Minimum orthogonalization residual = 0.0234672
  Total integration points = 4049
  Integrated electron density error = 0.000027542866
  iter     1 energy =  -75.5822335386 delta = 2.11809e-01
  Total integration points = 11317
  Integrated electron density error = -0.000001608861
  iter     2 energy =  -75.5843469747 delta = 1.44596e-02
  Total integration points = 11317
  Integrated electron density error = -0.000002322032
  iter     3 energy =  -75.5832550459 delta = 8.50600e-03
  Total integration points = 11317
  Integrated electron density error = -0.000001906351
  iter     4 energy =  -75.5855120061 delta = 4.77016e-03
  Total integration points = 46071
  Integrated electron density error = 0.000000323635
  iter     5 energy =  -75.5855143816 delta = 9.01984e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000323674
  iter     6 energy =  -75.5855144651 delta = 3.36742e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000323665
  iter     7 energy =  -75.5855144651 delta = 6.42521e-07

  HOMO is     1  B1 =  -0.193593
  LUMO is     4  A1 =   0.061257

  total scf energy =  -75.5855144651

  SCF::compute: gradient accuracy = 3.4055335e-05

  Initializing ShellExtent
    nshell = 8
    ncell = 29700
    ave nsh/cell = 1.56051
    max nsh/cell = 8
  Total integration points = 46071
  Integrated electron density error = 0.000000324113
  Total Gradient:
       1   O  -0.0078378831   0.0000000000   0.0000000000
       2   H   0.0039189415   0.0000000000   0.0102654851
       3   H   0.0039189416  -0.0000000001  -0.0102654851

  Max Gradient     :   0.0102654851   0.0001000000  no
  Max Displacement :   0.0243787327   0.0001000000  no
  Gradient*Displace:   0.0005003886   0.0001000000  no

  taking step of size 0.031641

  CLKS: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    symmetry_frame = [
      [ -0.0000000000000000  0.0000000000000000  1.0000000000000000]
      [  1.0000000000000000  0.0000000000000000 -0.0000000000000000]
      [ -0.0000000000000000  1.0000000000000000 -0.0000000000000000]]
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0830972674     0.0000000000     0.0000000000]
       2     H [    0.5183577998    -0.0000000000     0.7718265408]
       3     H [    0.5183577998    -0.0000000000    -0.7718265408]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 1.3942994e-07

  Initializing ShellExtent
    nshell = 8
    ncell = 29700
    ave nsh/cell = 1.56034
    max nsh/cell = 8
  integral intermediate storage = 236328 bytes
  integral cache = 7760632 bytes
  nuclear repulsion energy =    8.9956714060

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.62823
  Minimum orthogonalization residual = 0.0230751
  Total integration points = 4049
  Integrated electron density error = -0.000075434847
  iter     1 energy =  -75.5855351102 delta = 2.14127e-01
  Total integration points = 24639
  Integrated electron density error = -0.000002263508
  iter     2 energy =  -75.5857546590 delta = 2.76941e-03
  Total integration points = 24639
  Integrated electron density error = -0.000002268078
  iter     3 energy =  -75.5857067343 delta = 1.76227e-03
  Total integration points = 24639
  Integrated electron density error = -0.000002265227
  iter     4 energy =  -75.5858087061 delta = 1.06679e-03
  Total integration points = 46071
  Integrated electron density error = 0.000000284333
  iter     5 energy =  -75.5858062046 delta = 5.35669e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000284325
  iter     6 energy =  -75.5858062065 delta = 5.30103e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000284327
  iter     7 energy =  -75.5858062065 delta = 1.45355e-07

  HOMO is     1  B1 =  -0.194720
  LUMO is     4  A1 =   0.064238

  total scf energy =  -75.5858062065

  SCF::compute: gradient accuracy = 1.3942994e-05

  Initializing ShellExtent
    nshell = 8
    ncell = 29700
    ave nsh/cell = 1.56034
    max nsh/cell = 8
  Total integration points = 46071
  Integrated electron density error = 0.000000283758
  Total Gradient:
       1   O   0.0002845205   0.0000000000  -0.0000000001
       2   H  -0.0001422602  -0.0000000000   0.0016200347
       3   H  -0.0001422602  -0.0000000000  -0.0016200346

  Max Gradient     :   0.0016200347   0.0001000000  no
  Max Displacement :   0.0068096250   0.0001000000  no
  Gradient*Displace:   0.0000233945   0.0001000000  yes

  taking step of size 0.009222

  CLKS: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    symmetry_frame = [
      [ -0.0000000000000000  0.0000000000000000  1.0000000000000000]
      [  1.0000000000000000  0.0000000000000000 -0.0000000000000000]
      [ -0.0000000000000000  1.0000000000000000 -0.0000000000000000]]
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0847474073     0.0000000000     0.0000000000]
       2     H [    0.5191828698    -0.0000000000     0.7682230421]
       3     H [    0.5191828698    -0.0000000000    -0.7682230421]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 2.6517164e-08

  Initializing ShellExtent
    nshell = 8
    ncell = 29700
    ave nsh/cell = 1.5604
    max nsh/cell = 8
  integral intermediate storage = 236328 bytes
  integral cache = 7760632 bytes
  nuclear repulsion energy =    9.0088975197

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.633
  Minimum orthogonalization residual = 0.0230226
  Total integration points = 4049
  Integrated electron density error = -0.000092568625
  iter     1 energy =  -75.5857297286 delta = 2.13761e-01
  Total integration points = 46071
  Integrated electron density error = 0.000000259014
  iter     2 energy =  -75.5858184155 delta = 5.21906e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000259078
  iter     3 energy =  -75.5858184622 delta = 1.49132e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000259008
  iter     4 energy =  -75.5858192168 delta = 1.16785e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000259189
  iter     5 energy =  -75.5858192911 delta = 3.11654e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000259191
  iter     6 energy =  -75.5858192913 delta = 1.32398e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000259191
  iter     7 energy =  -75.5858192913 delta = 7.47269e-08

  HOMO is     1  B1 =  -0.194989
  LUMO is     4  A1 =   0.064536

  total scf energy =  -75.5858192913

  SCF::compute: gradient accuracy = 2.6517164e-06

  Initializing ShellExtent
    nshell = 8
    ncell = 29700
    ave nsh/cell = 1.5604
    max nsh/cell = 8
  Total integration points = 46071
  Integrated electron density error = 0.000000258739
  Total Gradient:
       1   O   0.0007309877   0.0000000000  -0.0000000000
       2   H  -0.0003654939  -0.0000000000  -0.0000474876
       3   H  -0.0003654939   0.0000000000   0.0000474876

  Max Gradient     :   0.0007309877   0.0001000000  no
  Max Displacement :   0.0014817111   0.0001000000  no
  Gradient*Displace:   0.0000015171   0.0001000000  yes

  taking step of size 0.002737

  CLKS: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    symmetry_frame = [
      [ -0.0000000000000000  0.0000000000000000  1.0000000000000000]
      [  1.0000000000000000  0.0000000000000000 -0.0000000000000000]
      [ -0.0000000000000000  1.0000000000000000 -0.0000000000000000]]
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0855314951     0.0000000000     0.0000000000]
       2     H [    0.5195749137    -0.0000000000     0.7676235274]
       3     H [    0.5195749137    -0.0000000000    -0.7676235274]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 5.8942651e-09

  Initializing ShellExtent
    nshell = 8
    ncell = 29700
    ave nsh/cell = 1.56044
    max nsh/cell = 8
  integral intermediate storage = 236328 bytes
  integral cache = 7760632 bytes
  nuclear repulsion energy =    9.0068934222

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.63297
  Minimum orthogonalization residual = 0.0230313
  Total integration points = 4049
  Integrated electron density error = -0.000093392379
  iter     1 energy =  -75.5857402277 delta = 2.13778e-01
  Total integration points = 46071
  Integrated electron density error = 0.000000250525
  iter     2 energy =  -75.5858200122 delta = 2.81373e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000250478
  iter     3 energy =  -75.5858200704 delta = 8.50550e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000250495
  iter     4 energy =  -75.5858201827 delta = 4.39644e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000250520
  iter     5 energy =  -75.5858201899 delta = 9.70942e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000250521
  iter     6 energy =  -75.5858201901 delta = 1.12408e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000250523
  iter     7 energy =  -75.5858201901 delta = 1.41416e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000250523
  iter     8 energy =  -75.5858201901 delta = 2.17779e-08

  HOMO is     1  B1 =  -0.195019
  LUMO is     4  A1 =   0.064426

  total scf energy =  -75.5858201901

  SCF::compute: gradient accuracy = 5.8942651e-07

  Initializing ShellExtent
    nshell = 8
    ncell = 29700
    ave nsh/cell = 1.56044
    max nsh/cell = 8
  Total integration points = 46071
  Integrated electron density error = 0.000000250330
  Total Gradient:
       1   O   0.0001952379   0.0000000000  -0.0000000000
       2   H  -0.0000976189  -0.0000000000  -0.0000679605
       3   H  -0.0000976189   0.0000000000   0.0000679605

  Max Gradient     :   0.0001952379   0.0001000000  no
  Max Displacement :   0.0003438315   0.0001000000  no
  Gradient*Displace:   0.0000000899   0.0001000000  yes

  taking step of size 0.000611

  CLKS: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    symmetry_frame = [
      [ -0.0000000000000000  0.0000000000000000  1.0000000000000000]
      [  1.0000000000000000  0.0000000000000000 -0.0000000000000000]
      [ -0.0000000000000000  1.0000000000000000 -0.0000000000000000]]
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0857134429     0.0000000000     0.0000000000]
       2     H [    0.5196658876    -0.0000000000     0.7675816845]
       3     H [    0.5196658876    -0.0000000000    -0.7675816845]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 1.6516184e-09

  Initializing ShellExtent
    nshell = 8
    ncell = 29700
    ave nsh/cell = 1.56044
    max nsh/cell = 8
  integral intermediate storage = 236328 bytes
  integral cache = 7760632 bytes
  nuclear repulsion energy =    9.0057060176

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.63276
  Minimum orthogonalization residual = 0.0230363
  Total integration points = 4049
  Integrated electron density error = -0.000092997198
  iter     1 energy =  -75.5857414908 delta = 2.13821e-01
  Total integration points = 46071
  Integrated electron density error = 0.000000248919
  iter     2 energy =  -75.5858201456 delta = 7.97378e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000248907
  iter     3 energy =  -75.5858202285 delta = 2.77170e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000248896
  iter     4 energy =  -75.5858202357 delta = 1.08287e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000248885
  iter     5 energy =  -75.5858202359 delta = 3.07445e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000248886
  iter     6 energy =  -75.5858202361 delta = 1.20706e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000248887
  iter     7 energy =  -75.5858202361 delta = 1.03503e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000248887
  iter     8 energy =  -75.5858202361 delta = 2.44059e-08

  HOMO is     1  B1 =  -0.195017
  LUMO is     4  A1 =   0.064378

  total scf energy =  -75.5858202361

  SCF::compute: gradient accuracy = 1.6516184e-07

  Initializing ShellExtent
    nshell = 8
    ncell = 29700
    ave nsh/cell = 1.56044
    max nsh/cell = 8
  Total integration points = 46071
  Integrated electron density error = 0.000000248854
  Total Gradient:
       1   O   0.0000053747  -0.0000000000   0.0000000000
       2   H  -0.0000026874   0.0000000000  -0.0000053186
       3   H  -0.0000026874  -0.0000000000   0.0000053186

  Max Gradient     :   0.0000053747   0.0001000000  yes
  Max Displacement :   0.0000132850   0.0001000000  yes
  Gradient*Displace:   0.0000000001   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -75.5858202361

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 2.292587e-10 (1.651618e-09) (computed)
      gradient_accuracy = 2.292587e-08 (1.651618e-07) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        symmetry_frame = [
          [ -0.0000000000000000  0.0000000000000000  1.0000000000000000]
          [  1.0000000000000000  0.0000000000000000 -0.0000000000000000]
          [ -0.0000000000000000  1.0000000000000000 -0.0000000000000000]]
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [   -0.0857134429     0.0000000000     0.0000000000]
           2     H [    0.5196658876    -0.0000000000     0.7675816845]
           3     H [    0.5196658876    -0.0000000000    -0.7675816845]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.97758    1    2         O-H
        STRE       s2     0.97758    1    3         O-H
      Bends:
        BEND       b1   103.47545    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 19
      nshell = 8
      nprim  = 19
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.955555  3.774268  5.170954  0.010333
        2    H    0.477777  0.522223
        3    H    0.477777  0.522223

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: XALPHA
      Sum of Functionals:
        +1.0000000000000000
          XalphaFunctional: alpha =   0.70000000
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         20.71 23.20
  NAO:                         0.02  0.02
  calc:                       20.51 22.99
    compute gradient:          7.76  8.93
      nuc rep:                 0.00  0.00
      one electron gradient:   0.08  0.08
      overlap gradient:        0.04  0.04
      two electron gradient:   7.64  8.81
        grad:                  7.64  8.81
          integrate:           6.34  7.48
          two-body:            0.52  0.55
            contribution:      0.10  0.14
              start thread:    0.10  0.10
              stop thread:     0.00  0.03
            setup:             0.42  0.41
    vector:                   12.72 14.03
      density:                 0.02  0.02
      evals:                   0.02  0.04
      extrap:                  0.08  0.07
      fock:                   11.73 13.00
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:            11.13 12.37
        local data:            0.00  0.01
        setup:                 0.15  0.11
        start thread:          0.10  0.14
        stop thread:           0.00  0.01
        sum:                   0.00  0.00
        symm:                  0.12  0.12
  input:                       0.18  0.19
    vector:                    0.03  0.04
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.01  0.01
      fock:                    0.01  0.02
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.01
          start thread:        0.00  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.00  0.01
        sum:                   0.00  0.00
        symm:                  0.01  0.01

  End Time: Sat Apr  6 14:00:52 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/input_ksh2o.qci0000644001335200001440000000003510250460746021643 0ustar  cljanssusersmethod: generic
optimize: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/input_ksh2oco.in0000644001335200001440000000027510250460746022025 0ustar  cljanssusers
molecule:
    O    0.172   0.000   0.000
    H    0.745   0.000   0.754
    H    0.745   0.000  -0.754

optimize: yes
checkpoint: no

method: KS (xc = XALPHA grid = coarse)

basis: 6-31G*
mpqc-2.3.1/src/bin/mpqc/validate/ref/input_ksh2oco.out0000644001335200001440000006022210250460746022224 0ustar  cljanssusers  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:00:52 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Molecule: setting point group to c2v

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-31gS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94039
      Minimum orthogonalization residual = 0.335627
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 7967676 bytes
      nuclear repulsion energy =    9.2914265473

                       565 integrals
      iter     1 energy =  -74.6442059283 delta = 7.46913e-01
                       565 integrals
      iter     2 energy =  -74.9411785471 delta = 2.32701e-01
                       565 integrals
      iter     3 energy =  -74.9598835707 delta = 6.74768e-02
                       565 integrals
      iter     4 energy =  -74.9608017389 delta = 1.82839e-02
                       565 integrals
      iter     5 energy =  -74.9608457808 delta = 4.27179e-03
                       565 integrals
      iter     6 energy =  -74.9608460189 delta = 2.87494e-04
                       565 integrals
      iter     7 energy =  -74.9608460194 delta = 1.50392e-05

      HOMO is     1  B1 =  -0.391179
      LUMO is     4  A1 =   0.614055

      total scf energy =  -74.9608460194

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            10     1     3     5
        Maximum orthogonalization residual = 4.69613
        Minimum orthogonalization residual = 0.0219193
        The number of electrons in the projected density = 9.95801

  docc = [ 3 0 1 1 ]
  nbasis = 19

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = input_ksh2oco
    restart_file  = input_ksh2oco.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 8
    ncell = 29700
    ave nsh/cell = 1.56054
    max nsh/cell = 8
  integral intermediate storage = 236328 bytes
  integral cache = 7760632 bytes
  nuclear repulsion energy =    9.2914265473

  Total integration points = 4049
  Integrated electron density error = -0.000336357342
  iter     1 energy =  -75.3981819726 delta = 2.12979e-01
  Total integration points = 11317
  Integrated electron density error = -0.000016642076
  iter     2 energy =  -75.5157241384 delta = 9.24487e-02
  Total integration points = 11317
  Integrated electron density error = -0.000024082431
  iter     3 energy =  -75.5091968634 delta = 5.49769e-02
  Total integration points = 11317
  Integrated electron density error = -0.000021249196
  iter     4 energy =  -75.5840055306 delta = 2.69989e-02
  Total integration points = 11317
  Integrated electron density error = -0.000021163120
  iter     5 energy =  -75.5840913366 delta = 9.68543e-04
  Total integration points = 11317
  Integrated electron density error = -0.000021193778
  iter     6 energy =  -75.5840970337 delta = 2.35175e-04
  Total integration points = 11317
  Integrated electron density error = -0.000021191218
  iter     7 energy =  -75.5840970936 delta = 3.42683e-05
  Total integration points = 11317
  Integrated electron density error = -0.000021191567
  iter     8 energy =  -75.5840970966 delta = 6.08866e-06

  HOMO is     1  B1 =  -0.196971
  LUMO is     4  A1 =   0.073993

  total scf energy =  -75.5840970966

  SCF::compute: gradient accuracy = 1.0000000e-04

  Initializing ShellExtent
    nshell = 8
    ncell = 29700
    ave nsh/cell = 1.56054
    max nsh/cell = 8
  Total integration points = 11317
  Integrated electron density error = -0.000021154051
  Total Gradient:
       1   O   0.0380020756   0.0000000001  -0.0000000007
       2   H  -0.0190010378  -0.0000000001  -0.0230747951
       3   H  -0.0190010378   0.0000000001   0.0230747959

  Max Gradient     :   0.0380020756   0.0001000000  no
  Max Displacement :   0.0586509809   0.0001000000  no
  Gradient*Displace:   0.0047399147   0.0001000000  no

  taking step of size 0.112098

  CLKS: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    symmetry_frame = [
      [ -0.0000000000000000  0.0000000000000000  1.0000000000000000]
      [  1.0000000000000000  0.0000000000000000 -0.0000000000000000]
      [ -0.0000000000000000  1.0000000000000000 -0.0000000000000000]]
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0830019992     0.0000000000     0.0000000000]
       2     H [    0.5183101657    -0.0000000000     0.7850367647]
       3     H [    0.5183101657    -0.0000000000    -0.7850367647]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 3.4080618e-07

  Initializing ShellExtent
    nshell = 8
    ncell = 29700
    ave nsh/cell = 1.56047
    max nsh/cell = 8
  integral intermediate storage = 236328 bytes
  integral cache = 7760632 bytes
  nuclear repulsion energy =    8.8991934753

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.60115
  Minimum orthogonalization residual = 0.0234737
  Total integration points = 4049
  Integrated electron density error = 0.000029624752
  iter     1 energy =  -75.5822036016 delta = 2.11810e-01
  Total integration points = 11317
  Integrated electron density error = -0.000001323836
  iter     2 energy =  -75.5843307873 delta = 1.44770e-02
  Total integration points = 11317
  Integrated electron density error = -0.000002030426
  iter     3 energy =  -75.5832328529 delta = 8.52697e-03
  Total integration points = 11317
  Integrated electron density error = -0.000001618151
  iter     4 energy =  -75.5855020871 delta = 4.78374e-03
  Total integration points = 11317
  Integrated electron density error = -0.000001623013
  iter     5 energy =  -75.5855031304 delta = 9.05206e-05
  Total integration points = 11317
  Integrated electron density error = -0.000001618744
  iter     6 energy =  -75.5855032159 delta = 3.47271e-05
  Total integration points = 11317
  Integrated electron density error = -0.000001618765
  iter     7 energy =  -75.5855032159 delta = 4.84809e-07

  HOMO is     1  B1 =  -0.193566
  LUMO is     4  A1 =   0.061210

  total scf energy =  -75.5855032159

  SCF::compute: gradient accuracy = 3.4080618e-05

  Initializing ShellExtent
    nshell = 8
    ncell = 29700
    ave nsh/cell = 1.56047
    max nsh/cell = 8
  Total integration points = 11317
  Integrated electron density error = -0.000001616200
  Total Gradient:
       1   O  -0.0078877611  -0.0000000000  -0.0000000000
       2   H   0.0039438805   0.0000000000   0.0102503208
       3   H   0.0039438806  -0.0000000000  -0.0102503207

  Max Gradient     :   0.0102503208   0.0001000000  no
  Max Displacement :   0.0243330497   0.0001000000  no
  Gradient*Displace:   0.0004999781   0.0001000000  no

  taking step of size 0.031634

  CLKS: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    symmetry_frame = [
      [ -0.0000000000000000  0.0000000000000000  1.0000000000000000]
      [  1.0000000000000000  0.0000000000000000 -0.0000000000000000]
      [ -0.0000000000000000  1.0000000000000000 -0.0000000000000000]]
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0829512364     0.0000000000     0.0000000000]
       2     H [    0.5182847843    -0.0000000000     0.7721602685]
       3     H [    0.5182847843    -0.0000000000    -0.7721602685]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 1.3900762e-07

  Initializing ShellExtent
    nshell = 8
    ncell = 29700
    ave nsh/cell = 1.56034
    max nsh/cell = 8
  integral intermediate storage = 236328 bytes
  integral cache = 7760632 bytes
  nuclear repulsion energy =    8.9943855590

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.62777
  Minimum orthogonalization residual = 0.0230803
  Total integration points = 4049
  Integrated electron density error = -0.000073666823
  iter     1 energy =  -75.5855339144 delta = 2.14130e-01
  Total integration points = 11317
  Integrated electron density error = -0.000013302827
  iter     2 energy =  -75.5857388951 delta = 2.78603e-03
  Total integration points = 11317
  Integrated electron density error = -0.000013128717
  iter     3 energy =  -75.5856904889 delta = 1.77152e-03
  Total integration points = 11317
  Integrated electron density error = -0.000013251739
  iter     4 energy =  -75.5857933692 delta = 1.07119e-03
  Total integration points = 11317
  Integrated electron density error = -0.000013242665
  iter     5 energy =  -75.5857935857 delta = 5.31315e-05
  Total integration points = 11317
  Integrated electron density error = -0.000013243266
  iter     6 energy =  -75.5857935876 delta = 4.85993e-06
  Total integration points = 11317
  Integrated electron density error = -0.000013243260
  iter     7 energy =  -75.5857935876 delta = 1.42785e-07

  HOMO is     1  B1 =  -0.194691
  LUMO is     4  A1 =   0.064206

  total scf energy =  -75.5857935876

  SCF::compute: gradient accuracy = 1.3900762e-05

  Initializing ShellExtent
    nshell = 8
    ncell = 29700
    ave nsh/cell = 1.56034
    max nsh/cell = 8
  Total integration points = 11317
  Integrated electron density error = -0.000013244740
  Total Gradient:
       1   O   0.0003182616  -0.0000000000  -0.0000000001
       2   H  -0.0001591308   0.0000000000   0.0015785174
       3   H  -0.0001591308   0.0000000000  -0.0015785172

  Max Gradient     :   0.0015785174   0.0001000000  no
  Max Displacement :   0.0066683304   0.0001000000  no
  Gradient*Displace:   0.0000225314   0.0001000000  yes

  taking step of size 0.009061

  CLKS: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    symmetry_frame = [
      [ -0.0000000000000000  0.0000000000000000  1.0000000000000000]
      [  1.0000000000000000  0.0000000000000000 -0.0000000000000000]
      [ -0.0000000000000000  1.0000000000000000 -0.0000000000000000]]
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0845909431     0.0000000000     0.0000000000]
       2     H [    0.5191046377    -0.0000000000     0.7686315397]
       3     H [    0.5191046377    -0.0000000000    -0.7686315397]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 2.5956611e-08

  Initializing ShellExtent
    nshell = 8
    ncell = 29700
    ave nsh/cell = 1.56044
    max nsh/cell = 8
  integral intermediate storage = 236328 bytes
  integral cache = 7760632 bytes
  nuclear repulsion energy =    9.0071525117

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.63241
  Minimum orthogonalization residual = 0.0230296
  Total integration points = 4049
  Integrated electron density error = -0.000090402102
  iter     1 energy =  -75.5857316763 delta = 2.13759e-01
  Total integration points = 11317
  Integrated electron density error = -0.000016421510
  iter     2 energy =  -75.5858054755 delta = 5.13917e-04
  Total integration points = 11317
  Integrated electron density error = -0.000016420792
  iter     3 energy =  -75.5858055306 delta = 1.43121e-04
  Total integration points = 11317
  Integrated electron density error = -0.000016434619
  iter     4 energy =  -75.5858062179 delta = 1.12381e-04
  Total integration points = 11317
  Integrated electron density error = -0.000016429313
  iter     5 energy =  -75.5858062899 delta = 3.05897e-05
  Total integration points = 11317
  Integrated electron density error = -0.000016429463
  iter     6 energy =  -75.5858062901 delta = 1.26287e-06
  Total integration points = 11317
  Integrated electron density error = -0.000016429455
  iter     7 energy =  -75.5858062901 delta = 6.44890e-08

  HOMO is     1  B1 =  -0.194953
  LUMO is     4  A1 =   0.064492

  total scf energy =  -75.5858062901

  SCF::compute: gradient accuracy = 2.5956611e-06

  Initializing ShellExtent
    nshell = 8
    ncell = 29700
    ave nsh/cell = 1.56044
    max nsh/cell = 8
  Total integration points = 11317
  Integrated electron density error = -0.000016430810
  Total Gradient:
       1   O   0.0007372045   0.0000000000   0.0000000000
       2   H  -0.0003686023  -0.0000000000  -0.0000414800
       3   H  -0.0003686023   0.0000000000   0.0000414800

  Max Gradient     :   0.0007372045   0.0001000000  no
  Max Displacement :   0.0015228854   0.0001000000  no
  Gradient*Displace:   0.0000015856   0.0001000000  yes

  taking step of size 0.002821

  CLKS: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    symmetry_frame = [
      [ -0.0000000000000000  0.0000000000000000  1.0000000000000000]
      [  1.0000000000000000  0.0000000000000000 -0.0000000000000000]
      [ -0.0000000000000000  1.0000000000000000 -0.0000000000000000]]
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0853968195     0.0000000000     0.0000000000]
       2     H [    0.5195075758    -0.0000000000     0.7680037107]
       3     H [    0.5195075758    -0.0000000000    -0.7680037107]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 5.9359078e-09

  Initializing ShellExtent
    nshell = 8
    ncell = 29700
    ave nsh/cell = 1.56047
    max nsh/cell = 8
  integral intermediate storage = 236328 bytes
  integral cache = 7760632 bytes
  nuclear repulsion energy =    9.0051846887

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.6324
  Minimum orthogonalization residual = 0.0230381
  Total integration points = 4049
  Integrated electron density error = -0.000091354899
  iter     1 energy =  -75.5857418056 delta = 2.13776e-01
  Total integration points = 11317
  Integrated electron density error = -0.000017014719
  iter     2 energy =  -75.5858070562 delta = 2.86401e-04
  Total integration points = 11317
  Integrated electron density error = -0.000017034395
  iter     3 energy =  -75.5858071050 delta = 8.44351e-05
  Total integration points = 11317
  Integrated electron density error = -0.000017029037
  iter     4 energy =  -75.5858072193 delta = 4.40697e-05
  Total integration points = 11317
  Integrated electron density error = -0.000017029957
  iter     5 energy =  -75.5858072262 delta = 9.31391e-06
  Total integration points = 11317
  Integrated electron density error = -0.000017030032
  iter     6 energy =  -75.5858072264 delta = 1.09688e-06
  Total integration points = 11317
  Integrated electron density error = -0.000017030023
  iter     7 energy =  -75.5858072264 delta = 1.29177e-07
  Total integration points = 11317
  Integrated electron density error = -0.000017030025
  iter     8 energy =  -75.5858072264 delta = 2.03986e-08

  HOMO is     1  B1 =  -0.194985
  LUMO is     4  A1 =   0.064382

  total scf energy =  -75.5858072264

  SCF::compute: gradient accuracy = 5.9359078e-07

  Initializing ShellExtent
    nshell = 8
    ncell = 29700
    ave nsh/cell = 1.56047
    max nsh/cell = 8
  Total integration points = 11317
  Integrated electron density error = -0.000017030991
  Total Gradient:
       1   O   0.0001979261  -0.0000000000  -0.0000000000
       2   H  -0.0000989630  -0.0000000000  -0.0000698431
       3   H  -0.0000989630   0.0000000000   0.0000698431

  Max Gradient     :   0.0001979261   0.0001000000  no
  Max Displacement :   0.0003479700   0.0001000000  no
  Gradient*Displace:   0.0000000922   0.0001000000  yes

  taking step of size 0.000619

  CLKS: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    symmetry_frame = [
      [ -0.0000000000000000  0.0000000000000000  1.0000000000000000]
      [  1.0000000000000000  0.0000000000000000 -0.0000000000000000]
      [ -0.0000000000000000  1.0000000000000000 -0.0000000000000000]]
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0855809572     0.0000000000     0.0000000000]
       2     H [    0.5195996447    -0.0000000000     0.7679617079]
       3     H [    0.5195996447    -0.0000000000    -0.7679617079]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 1.6761463e-09

  Initializing ShellExtent
    nshell = 8
    ncell = 29700
    ave nsh/cell = 1.56051
    max nsh/cell = 8
  integral intermediate storage = 236328 bytes
  integral cache = 7760632 bytes
  nuclear repulsion energy =    9.0039817280

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.63219
  Minimum orthogonalization residual = 0.0230431
  Total integration points = 4049
  Integrated electron density error = -0.000090952623
  iter     1 energy =  -75.5857431083 delta = 2.13820e-01
  Total integration points = 11317
  Integrated electron density error = -0.000017069177
  iter     2 energy =  -75.5858071904 delta = 7.90372e-05
  Total integration points = 11317
  Integrated electron density error = -0.000017077580
  iter     3 energy =  -75.5858072669 delta = 2.67193e-05
  Total integration points = 11317
  Integrated electron density error = -0.000017080260
  iter     4 energy =  -75.5858072735 delta = 1.06559e-05
  Total integration points = 11317
  Integrated electron density error = -0.000017080515
  iter     5 energy =  -75.5858072736 delta = 1.03554e-06
  Total integration points = 11317
  Integrated electron density error = -0.000017080544
  iter     6 energy =  -75.5858072736 delta = 2.62445e-07
  Total integration points = 11317
  Integrated electron density error = -0.000017080522
  iter     7 energy =  -75.5858072736 delta = 1.48084e-07
  Total integration points = 11317
  Integrated electron density error = -0.000017080525
  iter     8 energy =  -75.5858072736 delta = 2.80704e-08

  HOMO is     1  B1 =  -0.194983
  LUMO is     4  A1 =   0.064334

  total scf energy =  -75.5858072736

  SCF::compute: gradient accuracy = 1.6761463e-07

  Initializing ShellExtent
    nshell = 8
    ncell = 29700
    ave nsh/cell = 1.56051
    max nsh/cell = 8
  Total integration points = 11317
  Integrated electron density error = -0.000017080664
  Total Gradient:
       1   O   0.0000062196  -0.0000000000  -0.0000000000
       2   H  -0.0000031098   0.0000000000  -0.0000060255
       3   H  -0.0000031098  -0.0000000000   0.0000060255

  Max Gradient     :   0.0000062196   0.0001000000  yes
  Max Displacement :   0.0000147693   0.0001000000  yes
  Gradient*Displace:   0.0000000002   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -75.5858072736

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 2.091521e-10 (1.676146e-09) (computed)
      gradient_accuracy = 2.091521e-08 (1.676146e-07) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        symmetry_frame = [
          [ -0.0000000000000000  0.0000000000000000  1.0000000000000000]
          [  1.0000000000000000  0.0000000000000000 -0.0000000000000000]
          [ -0.0000000000000000  1.0000000000000000 -0.0000000000000000]]
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [   -0.0855809572     0.0000000000     0.0000000000]
           2     H [    0.5195996447    -0.0000000000     0.7679617079]
           3     H [    0.5195996447    -0.0000000000    -0.7679617079]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.97776    1    2         O-H
        STRE       s2     0.97776    1    3         O-H
      Bends:
        BEND       b1   103.52132    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 19
      nshell = 8
      nprim  = 19
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.955667  3.774306  5.171036  0.010325
        2    H    0.477833  0.522167
        3    H    0.477833  0.522167

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: XALPHA
      Sum of Functionals:
        +1.0000000000000000
          XalphaFunctional: alpha =   0.70000000
    Integrator:
      RadialAngularIntegrator:
        Pruned coarse grid employed
                               CPU Wall
mpqc:                         7.94 9.02
  NAO:                        0.02 0.02
  calc:                       7.74 8.81
    compute gradient:         2.89 3.32
      nuc rep:                0.00 0.00
      one electron gradient:  0.07 0.08
      overlap gradient:       0.04 0.04
      two electron gradient:  2.78 3.21
        grad:                 2.78 3.21
          integrate:          1.48 1.88
          two-body:           0.53 0.55
            contribution:     0.11 0.14
              start thread:   0.10 0.10
              stop thread:    0.00 0.03
            setup:            0.42 0.41
    vector:                   4.81 5.46
      density:                0.01 0.02
      evals:                  0.05 0.04
      extrap:                 0.05 0.07
      fock:                   3.80 4.43
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            3.19 3.79
        local data:           0.01 0.00
        setup:                0.11 0.10
        start thread:         0.12 0.14
        stop thread:          0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.11 0.12
  input:                      0.18 0.19
    vector:                   0.03 0.04
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sat Apr  6 14:01:01 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/input_ksh2oco.qci0000644001335200001440000000003510250460746022165 0ustar  cljanssusersmethod: generic
optimize: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/input_mp2h2o.in0000644001335200001440000000024210250460746021556 0ustar  cljanssusers
molecule:
    O    0.172   0.000   0.000
    H    0.745   0.000   0.754
    H    0.745   0.000  -0.754

optimize: no
checkpoint: no

method: MP2

basis: cc-pVDZ
mpqc-2.3.1/src/bin/mpqc/validate/ref/input_mp2h2o.out0000644001335200001440000002534010250460746021765 0ustar  cljanssusers  Reading file /home/cljanss/mpqc-verify-tmp/mpqc.install.1/share/mpqc/2.2.3-snapshot/atominfo.kv.

                    MPQC: Massively Parallel Quantum Chemistry
                              Version 2.2.3-snapshot

  Machine:    x86_64-unknown-linux-gnu
  User:       cljanss@quad
  Start Time: Thu Dec 16 12:10:45 2004

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 4).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 4

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/mpqc-verify-tmp/mpqc.install.1/share/mpqc/2.2.3-snapshot/atominfo.kv.
  Molecule: setting point group to c2v
  Reading file /home/cljanss/mpqc-verify-tmp/mpqc.install.1/share/mpqc/2.2.3-snapshot/basis/cc-pvdz.kv.
      Reading file /home/cljanss/mpqc-verify-tmp/mpqc.install.1/share/mpqc/2.2.3-snapshot/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):      4     0     1     2
      Maximum orthogonalization residual = 1.94039
      Minimum orthogonalization residual = 0.335627
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 68472 bytes
      integral cache = 31931080 bytes
      nuclear repulsion energy =    9.2914265473

                       565 integrals
      iter     1 energy =  -74.6442059283 delta = 7.46913e-01
                       565 integrals
      iter     2 energy =  -74.9411785471 delta = 2.32701e-01
                       565 integrals
      iter     3 energy =  -74.9598835707 delta = 6.74768e-02
                       565 integrals
      iter     4 energy =  -74.9608017389 delta = 1.82839e-02
                       565 integrals
      iter     5 energy =  -74.9608457808 delta = 4.27179e-03
                       565 integrals
      iter     6 energy =  -74.9608460189 delta = 2.87494e-04
                       565 integrals
      iter     7 energy =  -74.9608460194 delta = 1.50392e-05

      HOMO is     1  B1 =  -0.391179
      LUMO is     4  A1 =   0.614055

      total scf energy =  -74.9608460194

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):     11     2     4     7
        Maximum orthogonalization residual = 3.72313
        Minimum orthogonalization residual = 0.0336016
        The number of electrons in the projected density = 9.96

  docc = [ 3 0 1 1 ]
  nbasis = 24
  MBPT2: auto-freezing 1 core orbitals

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = input_mp2h2o
    restart_file  = input_mp2h2o.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    6528 Bytes
  Total memory used per node:     187216 Bytes
  Memory required for one pass:   187216 Bytes
  Minimum memory required:        59920 Bytes
  Batch size:                     4
   npass  rest  nbasis  nshell  nfuncmax
    1      0     24       11       5  
   nocc   nvir   nfzc   nfzv
    5      19     1      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 533928 bytes
  integral cache = 31461272 bytes
  nuclear repulsion energy =    9.2914265473

                 31972 integrals
  iter     1 energy =  -75.8503496472 delta = 1.74984e-01
                 31972 integrals
  iter     2 energy =  -76.0055105154 delta = 3.82513e-02
                 31972 integrals
  iter     3 energy =  -76.0223842734 delta = 1.36626e-02
                 31972 integrals
  iter     4 energy =  -76.0266339668 delta = 4.86921e-03
                 31972 integrals
  iter     5 energy =  -76.0270157560 delta = 1.99984e-03
                 31972 integrals
  iter     6 energy =  -76.0270275044 delta = 3.85947e-04
                 31972 integrals
  iter     7 energy =  -76.0270276920 delta = 3.87047e-05
                 31972 integrals
  iter     8 energy =  -76.0270277099 delta = 1.19426e-05
                 31972 integrals
  iter     9 energy =  -76.0270277116 delta = 4.33708e-06
                 31972 integrals
  iter    10 energy =  -76.0270277116 delta = 7.65241e-07
                 31972 integrals
  iter    11 energy =  -76.0270277116 delta = 9.90937e-08
                 31972 integrals
  iter    12 energy =  -76.0270277116 delta = 2.28152e-08

  HOMO is     1  B1 =  -0.493537
  LUMO is     4  A1 =   0.187487

  total scf energy =  -76.0270277116

  Memory used for integral intermediates: 533928 Bytes
  Memory used for integral storage:       7819714 Bytes
  Size of global distributed array:       92160 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  6.2% complete
    working on shell pair (  2   1), 12.5% complete
    working on shell pair (  3   2), 18.8% complete
    working on shell pair (  4   2), 25.0% complete
    working on shell pair (  5   1), 31.2% complete
    working on shell pair (  5   5), 37.5% complete
    working on shell pair (  6   3), 43.8% complete
    working on shell pair (  7   0), 50.0% complete
    working on shell pair (  7   4), 56.2% complete
    working on shell pair (  8   0), 62.5% complete
    working on shell pair (  8   4), 68.8% complete
    working on shell pair (  8   8), 75.0% complete
    working on shell pair (  9   3), 81.2% complete
    working on shell pair (  9   7), 87.5% complete
    working on shell pair ( 10   1), 93.8% complete
    working on shell pair ( 10   5), 100.0% complete
    working on shell pair ( 10   9), 106.2% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.

  Largest first order coefficients (unique):
     1  -0.04706000  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     2  -0.03302648  3  A1  3  A1 ->  6  A1  6  A1 (+-+-)
     3  -0.02991689  1  B2  1  B2 ->  3  B2  3  B2 (+-+-)
     4  -0.02943706  1  B1  3  A1 ->  2  B1  6  A1 (+-+-)
     5  -0.02518844  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     6  -0.02456297  1  B1  3  A1 ->  2  B1  6  A1 (++++)
     7  -0.02372933  1  B2  1  B2 ->  5  A1  5  A1 (+-+-)
     8   0.02319088  1  B1  1  B2 ->  2  B1  4  B2 (+-+-)
     9  -0.02254798  1  B1  1  B2 ->  2  B1  2  B2 (+-+-)
    10  -0.02168105  3  A1  3  A1 ->  3  B2  3  B2 (+-+-)

  RHF energy [au]:                    -76.027027711611
  MP2 correlation energy [au]:         -0.200804879172
  MP2 energy [au]:                    -76.227832590783

  Value of the MolecularEnergy:  -76.2278325908

  MBPT2:
    Function Parameters:
      value_accuracy    = 9.249604e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        symmetry_frame = [
          [ -0.0000000000000000  0.0000000000000000  1.0000000000000000]
          [  1.0000000000000000  0.0000000000000000 -0.0000000000000000]
          [ -0.0000000000000000  1.0000000000000000 -0.0000000000000000]]
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [   -0.0641272226     0.0000000000     0.0000000000]
           2     H [    0.5088727774    -0.0000000000     0.7540000000]
           3     H [    0.5088727774    -0.0000000000    -0.7540000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 24
      nshell = 11
      nprim  = 24
      name = "cc-pVDZ"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 9.249604e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          symmetry_frame = [
            [ -0.0000000000000000  0.0000000000000000  1.0000000000000000]
            [  1.0000000000000000  0.0000000000000000 -0.0000000000000000]
            [ -0.0000000000000000  1.0000000000000000 -0.0000000000000000]]
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [   -0.0641272226     0.0000000000     0.0000000000]
             2     H [    0.5088727774    -0.0000000000     0.7540000000]
             3     H [    0.5088727774    -0.0000000000    -0.7540000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 24
        nshell = 11
        nprim  = 24
        name = "cc-pVDZ"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "input_mp2h2o.in" were ignored:
    mpqc:mole:total_charge

                            CPU Wall
mpqc:                      0.23 0.29
  calc:                    0.14 0.20
    mp2-mem:               0.14 0.20
      mp2 passes:          0.03 0.03
        3. q.t.:           0.00 0.00
        4. q.t.:           0.00 0.00
        compute ecorr:     0.00 0.00
        divide (ia|jb)'s:  0.00 0.00
        erep+1.qt+2.qt:    0.02 0.03
      vector:              0.08 0.13
        density:           0.00 0.00
        evals:             0.00 0.00
        extrap:            0.01 0.01
        fock:              0.04 0.09
          accum:           0.00 0.00
          ao_gmat:         0.01 0.06
            start thread:  0.01 0.04
            stop thread:   0.00 0.02
          init pmax:       0.00 0.00
          local data:      0.00 0.00
          setup:           0.01 0.01
          sum:             0.00 0.00
          symm:            0.01 0.01
  input:                   0.08 0.09
    vector:                0.02 0.02
      density:             0.00 0.00
      evals:               0.00 0.00
      extrap:              0.00 0.00
      fock:                0.01 0.01
        accum:             0.00 0.00
        ao_gmat:           0.00 0.00
          start thread:    0.00 0.00
          stop thread:     0.00 0.00
        init pmax:         0.00 0.00
        local data:        0.00 0.00
        setup:             0.00 0.00
        sum:               0.00 0.00
        symm:              0.00 0.00

  End Time: Thu Dec 16 12:10:45 2004

mpqc-2.3.1/src/bin/mpqc/validate/ref/input_mp2h2o.qci0000644001335200001440000000003510250460746021724 0ustar  cljanssusersmethod: generic
optimize: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/input_mp2r12ah2o.in0000644001335200001440000000027610250460746022253 0ustar  cljanssusers
molecule:
    O    0.172   0.000   0.000
    H    0.745   0.000   0.754
    H    0.745   0.000  -0.754

optimize: no
checkpoint: no

method: MP2-R12/A

basis: cc-pVDZ
auxbasis: aug-cc-pVTZ
mpqc-2.3.1/src/bin/mpqc/validate/ref/input_mp2r12ah2o.out0000644001335200001440000003510710250460746022455 0ustar  cljanssusers  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.2.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Tue Aug  5 15:49:00 2003

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Molecule: setting point group to c2v
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/dz_LdunningR.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):      8     0     2     4
      Maximum orthogonalization residual = 3.55837
      Minimum orthogonalization residual = 0.0548457
      docc = [ 3 0 1 1 ]
      nbasis = 14

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 519368 bytes
      integral cache = 7478952 bytes
      nuclear repulsion energy =    9.2914265473

                      4284 integrals
      iter     1 energy =  -75.6893255510 delta = 2.35794e-01
                      4284 integrals
      iter     2 energy =  -75.9959253056 delta = 5.94340e-02
                      4284 integrals
      iter     3 energy =  -76.0084774960 delta = 1.43169e-02
                      4284 integrals
      iter     4 energy =  -76.0094084571 delta = 5.74147e-03
                      4284 integrals
      iter     5 energy =  -76.0095448253 delta = 1.47363e-03
                      4284 integrals
      iter     6 energy =  -76.0095547336 delta = 5.71251e-04
                      4284 integrals
      iter     7 energy =  -76.0095555406 delta = 1.91052e-04
                      4284 integrals
      iter     8 energy =  -76.0095555569 delta = 3.02118e-05
                      4284 integrals
      iter     9 energy =  -76.0095555575 delta = 5.37654e-06
                      4284 integrals
      iter    10 energy =  -76.0095555576 delta = 1.52405e-06

      HOMO is     1  B1 =  -0.506579
      LUMO is     4  A1 =   0.221661

      total scf energy =  -76.0095555576

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):     11     2     4     7
        Maximum orthogonalization residual = 3.72313
        Minimum orthogonalization residual = 0.0336016
        The number of electrons in the projected density = 9.9926

  docc = [ 3 0 1 1 ]
  nbasis = 24
  MBPT2: auto-freezing 1 core orbitals
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvtz.kv.

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = input_mp2r12ah2o
    restart_file  = input_mp2r12ah2o.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 1604320 bytes
  integral cache = 6390880 bytes
  nuclear repulsion energy =    9.2914265473

                 31972 integrals
  iter     1 energy =  -75.9885781400 delta = 1.63544e-01
                 31972 integrals
  iter     2 energy =  -76.0262431855 delta = 1.19924e-02
                 31972 integrals
  iter     3 energy =  -76.0269970274 delta = 2.00747e-03
                 31972 integrals
  iter     4 energy =  -76.0270254917 delta = 4.21768e-04
                 31972 integrals
  iter     5 energy =  -76.0270274173 delta = 9.91434e-05
                 31972 integrals
  iter     6 energy =  -76.0270277067 delta = 4.44256e-05
                 31972 integrals
  iter     7 energy =  -76.0270277113 delta = 6.15181e-06
                 31972 integrals
  iter     8 energy =  -76.0270277116 delta = 1.77595e-06
                 31972 integrals
  iter     9 energy =  -76.0270277116 delta = 2.20851e-07
                 31972 integrals
  iter    10 energy =  -76.0270277116 delta = 3.68033e-08
                 31972 integrals
  iter    11 energy =  -76.0270277116 delta = 1.31965e-08

  HOMO is     1  B1 =  -0.493537
  LUMO is     4  A1 =   0.187487

  total scf energy =  -76.0270277116

  Entered SBS A intermediates evaluator
  nproc = 1
  Memory available per node:      8000000 Bytes
  Static memory used per node:    1746496 Bytes
  Total memory used per node:     2117440 Bytes
  Memory required for one pass:   2117440 Bytes
  Minimum memory required:        1839232 Bytes
  Batch size:                     4
   npass  rest  nbasis  nshell  nfuncmax
    1      0     24       11       5  
   nocc   nvir   nfzc   nfzv
    5      19     1      0   
  Memory used for integral storage:       1731520 Bytes
  Size of global distributed array:       221184 Bytes
  Will hold transformed integrals in memory
  Beginning pass 1
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  1.5% complete
    working on shell pair (  3   0), 10.6% complete
    working on shell pair (  4   2), 19.7% complete
    working on shell pair (  5   3), 28.8% complete
    working on shell pair (  6   3), 37.9% complete
    working on shell pair (  7   2), 47.0% complete
    working on shell pair (  8   0), 56.1% complete
    working on shell pair (  8   6), 65.2% complete
    working on shell pair (  9   3), 74.2% complete
    working on shell pair (  9   9), 83.3% complete
    working on shell pair ( 10   5), 92.4% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.

  Entered ABS A intermediates evaluator
  nproc = 1
  Memory available per node:      8000000 Bytes
  Static memory used per node:    2633840 Bytes
  Total memory used per node:     3012200 Bytes
  Memory required for one pass:   3012200 Bytes
  Minimum memory required:        2731400 Bytes
  Batch size:                     4
   npass  rest  nbasis  nshell  nfuncmax  nbasis(ABS) nshell(ABS) nfuncmax(ABS)
    1      0     24       11       5     92           31           7  
   nocc   nvir   nfzc   nfzv
    5      19     1      0   
  Using canonical orthogonalization.
  n(basis):     35    12    18    27
  Maximum orthogonalization residual = 6.85353
  Minimum orthogonalization residual = 0.000373953
  Memory used for integral storage:       2544240 Bytes
  Size of global distributed array:       235520 Bytes
  Will hold transformed integrals in memory
  Beginning pass 1
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  0.3% complete
    working on shell pair (  1   3), 10.3% complete
    working on shell pair (  2   6), 20.2% complete
    working on shell pair (  3   9), 30.2% complete
    working on shell pair (  4  12), 40.2% complete
    working on shell pair (  5  15), 50.1% complete
    working on shell pair (  6  18), 60.1% complete
    working on shell pair (  7  21), 70.1% complete
    working on shell pair (  8  24), 80.1% complete
    working on shell pair (  9  27), 90.0% complete
    working on shell pair ( 10  30), 100.0% complete
  End of loop over shells
  Begin fourth q.t.
  End of fourth q.t.

  Basis Set completeness diagnostics:
    -Tr(V)/Tr(B) for alpha-alpha pairs:    0.082447
    -Tr(V)/Tr(B) for alpha-beta pairs:    0.158348

  Alpha-alpha MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.003944929   -0.000635330   -0.004580259
      3       1     -0.003704675   -0.000811230   -0.004515905
      3       2     -0.012560766   -0.001617760   -0.014178526
      4       1     -0.003911019   -0.001185825   -0.005096844
      4       2     -0.013246854   -0.001806721   -0.015053575
      4       3     -0.013195512   -0.002255539   -0.015451052

  Alpha-beta MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.008950914   -0.003276598   -0.012227512
      1       2     -0.007119377   -0.003166928   -0.010286306
      1       3     -0.005583738   -0.003137682   -0.008721420
      1       4     -0.005471599   -0.003734644   -0.009206243
      2       1     -0.007119377   -0.003166928   -0.010286306
      2       2     -0.019568851   -0.003586703   -0.023155554
      2       3     -0.009446518   -0.001479796   -0.010926314
      2       4     -0.007801792   -0.002142239   -0.009944031
      3       1     -0.005583738   -0.003137682   -0.008721420
      3       2     -0.009446518   -0.001479796   -0.010926314
      3       3     -0.017350797   -0.005523902   -0.022874699
      3       4     -0.008302544   -0.002905660   -0.011208204
      4       1     -0.005471599   -0.003734644   -0.009206243
      4       2     -0.007801792   -0.002142239   -0.009944031
      4       3     -0.008302544   -0.002905660   -0.011208204
      4       4     -0.016919424   -0.006295581   -0.023215005

  RHF energy [au]:                            -76.027027711611
  MP2 correlation energy [au]:                 -0.200804879000
  (MBPT2)-R12/ A correlation energy [au]:      -0.060129088666
  MBPT2-R12/ A correlation energy [au]:        -0.260933967666
  MBPT2-R12/ A energy [au]:                   -76.287961679277

Value of the MolecularEnergy:  -76.2879616793

  MBPT2_R12:
    Standard Approximation: A
    Spin-adapted algorithm: false
    Transformed Integrals file: /tmp/r12ints.dat

    Auxiliary Basis:
      GaussianBasisSet:
        nbasis = 92
        nshell = 31
        nprim  = 44
        name = "aug-cc-pVTZ"

    MBPT2:
      Function Parameters:
        value_accuracy    = 1.694878e-07 (1.000000e-06) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          symmetry_frame = [
            [ -0.0000000000000000  0.0000000000000000  1.0000000000000000]
            [  1.0000000000000000  0.0000000000000000 -0.0000000000000000]
            [ -0.0000000000000000  1.0000000000000000 -0.0000000000000000]]
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [   -0.0641272226     0.0000000000     0.0000000000]
             2     H [    0.5088727774    -0.0000000000     0.7540000000]
             3     H [    0.5088727774    -0.0000000000    -0.7540000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 24
        nshell = 11
        nprim  = 24
        name = "cc-pVDZ"
      Reference Wavefunction:
        Function Parameters:
          value_accuracy    = 1.694878e-09 (1.000000e-08) (computed)
          gradient_accuracy = 0.000000e+00 (1.000000e-06)
          hessian_accuracy  = 0.000000e+00 (1.000000e-04)

        Molecule:
          Molecular formula: H2O
          molecule: (
            symmetry = c2v
            symmetry_frame = [
              [ -0.0000000000000000  0.0000000000000000  1.0000000000000000]
              [  1.0000000000000000  0.0000000000000000 -0.0000000000000000]
              [ -0.0000000000000000  1.0000000000000000 -0.0000000000000000]]
            unit = "angstrom"
            {  n atoms                        geometry                     }={
               1     O [   -0.0641272226     0.0000000000     0.0000000000]
               2     H [    0.5088727774    -0.0000000000     0.7540000000]
               3     H [    0.5088727774    -0.0000000000    -0.7540000000]
            }
          )
          Atomic Masses:
             15.99491    1.00783    1.00783

        GaussianBasisSet:
          nbasis = 24
          nshell = 11
          nprim  = 24
          name = "cc-pVDZ"
        SCF Parameters:
          maxiter = 40
          density_reset_frequency = 10
          savestate_iter = 0
          savestate_frequency = 1
          level_shift = 0.000000

        CLSCF Parameters:
          charge = 0
          ndocc = 5
          docc = [ 3 0 1 1 ]


  The following keywords in "input_mp2r12ah2o.in" were ignored:
    mpqc:mole:total_charge

                                 CPU Wall
mpqc:                           3.18 3.35
  calc:                         2.92 3.07
    mp2-r12/a energy:           2.92 3.07
      mp2-r12/a pair energies:  0.00 0.00
      r12a-abs-mem:             1.49 1.52
        mp2-r12/a passes:       1.45 1.48
          4. q.t.:              0.02 0.02
          MO ints store:        0.00 0.00
          grt+1.qt+2.qt:        1.43 1.45
        mp2-r12a intermeds:     0.00 0.00
          MO ints contraction:  0.00 0.00
          MO ints retrieve:     0.00 0.00
      r12a-sbs-mem:             0.38 0.39
        mp2-r12/a passes:       0.37 0.38
          3. q.t.:              0.00 0.00
          4. q.t.:              0.00 0.00
          MO ints store:        0.00 0.00
          compute emp2:         0.00 0.00
          grt+1.qt+2.qt:        0.37 0.37
        mp2-r12a intermeds:     0.00 0.00
          MO ints contraction:  0.00 0.00
          MO ints retrieve:     0.00 0.00
      vector:                   1.05 1.16
        density:                0.00 0.00
        evals:                  0.00 0.00
        extrap:                 0.01 0.01
        fock:                   1.03 1.14
          accum:                0.00 0.00
          ao_gmat:              0.99 1.00
            start thread:       0.99 1.00
            stop thread:        0.00 0.00
          init pmax:            0.00 0.00
          local data:           0.00 0.00
          setup:                0.02 0.02
          sum:                  0.00 0.00
          symm:                 0.02 0.12
  input:                        0.26 0.27
    vector:                     0.16 0.17
      density:                  0.00 0.00
      evals:                    0.00 0.00
      extrap:                   0.01 0.02
      fock:                     0.14 0.15
        accum:                  0.00 0.00
        ao_gmat:                0.13 0.12
          start thread:         0.13 0.12
          stop thread:          0.00 0.00
        init pmax:              0.00 0.00
        local data:             0.00 0.00
        setup:                  0.00 0.01
        sum:                    0.00 0.00
        symm:                   0.01 0.01

  End Time: Tue Aug  5 15:49:03 2003

mpqc-2.3.1/src/bin/mpqc/validate/ref/input_mp2r12ah2o.qci0000644001335200001440000000003510250460746022412 0ustar  cljanssusersmethod: generic
optimize: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/input_mp2r12aph2o.in0000644001335200001440000000027710250460746022434 0ustar  cljanssusers
molecule:
    O    0.172   0.000   0.000
    H    0.745   0.000   0.754
    H    0.745   0.000  -0.754

optimize: no
checkpoint: no

method: MP2-R12/A'

basis: cc-pVDZ
auxbasis: aug-cc-pVTZ
mpqc-2.3.1/src/bin/mpqc/validate/ref/input_mp2r12aph2o.out0000644001335200001440000004124210250460746022632 0ustar  cljanssusers  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.2.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Tue Aug  5 15:49:03 2003

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Molecule: setting point group to c2v
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/dz_LdunningR.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):      8     0     2     4
      Maximum orthogonalization residual = 3.55837
      Minimum orthogonalization residual = 0.0548457
      docc = [ 3 0 1 1 ]
      nbasis = 14

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 519368 bytes
      integral cache = 7478952 bytes
      nuclear repulsion energy =    9.2914265473

                      4284 integrals
      iter     1 energy =  -75.6893255510 delta = 2.35794e-01
                      4284 integrals
      iter     2 energy =  -75.9959253056 delta = 5.94340e-02
                      4284 integrals
      iter     3 energy =  -76.0084774960 delta = 1.43169e-02
                      4284 integrals
      iter     4 energy =  -76.0094084571 delta = 5.74147e-03
                      4284 integrals
      iter     5 energy =  -76.0095448253 delta = 1.47363e-03
                      4284 integrals
      iter     6 energy =  -76.0095547336 delta = 5.71251e-04
                      4284 integrals
      iter     7 energy =  -76.0095555406 delta = 1.91052e-04
                      4284 integrals
      iter     8 energy =  -76.0095555569 delta = 3.02118e-05
                      4284 integrals
      iter     9 energy =  -76.0095555575 delta = 5.37654e-06
                      4284 integrals
      iter    10 energy =  -76.0095555576 delta = 1.52405e-06

      HOMO is     1  B1 =  -0.506579
      LUMO is     4  A1 =   0.221661

      total scf energy =  -76.0095555576

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):     11     2     4     7
        Maximum orthogonalization residual = 3.72313
        Minimum orthogonalization residual = 0.0336016
        The number of electrons in the projected density = 9.9926

  docc = [ 3 0 1 1 ]
  nbasis = 24
  MBPT2: auto-freezing 1 core orbitals
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvtz.kv.

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = input_mp2r12aph2o
    restart_file  = input_mp2r12aph2o.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 1604320 bytes
  integral cache = 6390880 bytes
  nuclear repulsion energy =    9.2914265473

                 31972 integrals
  iter     1 energy =  -75.9885781400 delta = 1.63544e-01
                 31972 integrals
  iter     2 energy =  -76.0262431855 delta = 1.19924e-02
                 31972 integrals
  iter     3 energy =  -76.0269970274 delta = 2.00747e-03
                 31972 integrals
  iter     4 energy =  -76.0270254917 delta = 4.21768e-04
                 31972 integrals
  iter     5 energy =  -76.0270274173 delta = 9.91434e-05
                 31972 integrals
  iter     6 energy =  -76.0270277067 delta = 4.44256e-05
                 31972 integrals
  iter     7 energy =  -76.0270277113 delta = 6.15181e-06
                 31972 integrals
  iter     8 energy =  -76.0270277116 delta = 1.77595e-06
                 31972 integrals
  iter     9 energy =  -76.0270277116 delta = 2.20851e-07
                 31972 integrals
  iter    10 energy =  -76.0270277116 delta = 3.68033e-08
                 31972 integrals
  iter    11 energy =  -76.0270277116 delta = 1.31965e-08

  HOMO is     1  B1 =  -0.493537
  LUMO is     4  A1 =   0.187487

  total scf energy =  -76.0270277116

  Entered SBS A intermediates evaluator
  nproc = 1
  Memory available per node:      8000000 Bytes
  Static memory used per node:    1746496 Bytes
  Total memory used per node:     2117440 Bytes
  Memory required for one pass:   2117440 Bytes
  Minimum memory required:        1839232 Bytes
  Batch size:                     4
   npass  rest  nbasis  nshell  nfuncmax
    1      0     24       11       5  
   nocc   nvir   nfzc   nfzv
    5      19     1      0   
  Memory used for integral storage:       1731520 Bytes
  Size of global distributed array:       221184 Bytes
  Will hold transformed integrals in memory
  Beginning pass 1
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  1.5% complete
    working on shell pair (  3   0), 10.6% complete
    working on shell pair (  4   2), 19.7% complete
    working on shell pair (  5   3), 28.8% complete
    working on shell pair (  6   3), 37.9% complete
    working on shell pair (  7   2), 47.0% complete
    working on shell pair (  8   0), 56.1% complete
    working on shell pair (  8   6), 65.2% complete
    working on shell pair (  9   3), 74.2% complete
    working on shell pair (  9   9), 83.3% complete
    working on shell pair ( 10   5), 92.4% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.

  Entered ABS A intermediates evaluator
  nproc = 1
  Memory available per node:      8000000 Bytes
  Static memory used per node:    2633840 Bytes
  Total memory used per node:     3012200 Bytes
  Memory required for one pass:   3012200 Bytes
  Minimum memory required:        2731400 Bytes
  Batch size:                     4
   npass  rest  nbasis  nshell  nfuncmax  nbasis(ABS) nshell(ABS) nfuncmax(ABS)
    1      0     24       11       5     92           31           7  
   nocc   nvir   nfzc   nfzv
    5      19     1      0   
  Using canonical orthogonalization.
  n(basis):     35    12    18    27
  Maximum orthogonalization residual = 6.85353
  Minimum orthogonalization residual = 0.000373953
  Memory used for integral storage:       2544240 Bytes
  Size of global distributed array:       235520 Bytes
  Will hold transformed integrals in memory
  Beginning pass 1
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  0.3% complete
    working on shell pair (  1   3), 10.3% complete
    working on shell pair (  2   6), 20.2% complete
    working on shell pair (  3   9), 30.2% complete
    working on shell pair (  4  12), 40.2% complete
    working on shell pair (  5  15), 50.1% complete
    working on shell pair (  6  18), 60.1% complete
    working on shell pair (  7  21), 70.1% complete
    working on shell pair (  8  24), 80.1% complete
    working on shell pair (  9  27), 90.0% complete
    working on shell pair ( 10  30), 100.0% complete
  End of loop over shells
  Begin fourth q.t.
  End of fourth q.t.

  Basis Set completeness diagnostics:
    -Tr(V)/Tr(B) for alpha-alpha pairs:    0.082447
    -Tr(V)/Tr(B) for alpha-beta pairs:    0.158348

  Alpha-alpha MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.003944929   -0.000635330   -0.004580259
      3       1     -0.003704675   -0.000811230   -0.004515905
      3       2     -0.012560766   -0.001617760   -0.014178526
      4       1     -0.003911019   -0.001185825   -0.005096844
      4       2     -0.013246854   -0.001806721   -0.015053575
      4       3     -0.013195512   -0.002255539   -0.015451052

  Alpha-beta MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.008950914   -0.003276598   -0.012227512
      1       2     -0.007119377   -0.003166928   -0.010286306
      1       3     -0.005583738   -0.003137682   -0.008721420
      1       4     -0.005471599   -0.003734644   -0.009206243
      2       1     -0.007119377   -0.003166928   -0.010286306
      2       2     -0.019568851   -0.003586703   -0.023155554
      2       3     -0.009446518   -0.001479796   -0.010926314
      2       4     -0.007801792   -0.002142239   -0.009944031
      3       1     -0.005583738   -0.003137682   -0.008721420
      3       2     -0.009446518   -0.001479796   -0.010926314
      3       3     -0.017350797   -0.005523902   -0.022874699
      3       4     -0.008302544   -0.002905660   -0.011208204
      4       1     -0.005471599   -0.003734644   -0.009206243
      4       2     -0.007801792   -0.002142239   -0.009944031
      4       3     -0.008302544   -0.002905660   -0.011208204
      4       4     -0.016919424   -0.006295581   -0.023215005

  RHF energy [au]:                            -76.027027711611
  MP2 correlation energy [au]:                 -0.200804879000
  (MBPT2)-R12/ A correlation energy [au]:      -0.060129088666
  MBPT2-R12/ A correlation energy [au]:        -0.260933967666
  MBPT2-R12/ A energy [au]:                   -76.287961679277


  Alpha-alpha MBPT2-R12/A' pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.003944929   -0.000632911   -0.004577841
      3       1     -0.003704675   -0.000811230   -0.004515905
      3       2     -0.012560766   -0.001625852   -0.014186618
      4       1     -0.003911019   -0.001185829   -0.005096848
      4       2     -0.013246854   -0.001806721   -0.015053575
      4       3     -0.013195512   -0.002263421   -0.015458933

  Alpha-beta MBPT2-R12/A' pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.008950914   -0.003018415   -0.011969329
      1       2     -0.007119377   -0.003168199   -0.010287576
      1       3     -0.005583738   -0.003130998   -0.008714736
      1       4     -0.005471599   -0.003734588   -0.009206187
      2       1     -0.007119377   -0.003168199   -0.010287576
      2       2     -0.019568851   -0.003667388   -0.023236239
      2       3     -0.009446518   -0.001482039   -0.010928557
      2       4     -0.007801792   -0.002142239   -0.009944031
      3       1     -0.005583738   -0.003130998   -0.008714736
      3       2     -0.009446518   -0.001482039   -0.010928557
      3       3     -0.017350797   -0.005620231   -0.022971028
      3       4     -0.008302544   -0.002907266   -0.011209810
      4       1     -0.005471599   -0.003734588   -0.009206187
      4       2     -0.007801792   -0.002142239   -0.009944031
      4       3     -0.008302544   -0.002907266   -0.011209810
      4       4     -0.016919424   -0.006471462   -0.023390886

  RHF energy [au]:                            -76.027027711611
  MP2 correlation energy [au]:                 -0.200804879000
  (MBPT2)-R12/A' correlation energy [au]:      -0.060234119594
  MBPT2-R12/A' correlation energy [au]:        -0.261038998595
  MBPT2-R12/A' energy [au]:                   -76.288066710206

Value of the MolecularEnergy:  -76.2880667102

  MBPT2_R12:
    Standard Approximation: A'
    Spin-adapted algorithm: false
    Transformed Integrals file: /tmp/r12ints.dat

    Auxiliary Basis:
      GaussianBasisSet:
        nbasis = 92
        nshell = 31
        nprim  = 44
        name = "aug-cc-pVTZ"

    MBPT2:
      Function Parameters:
        value_accuracy    = 1.694878e-07 (1.000000e-06) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          symmetry_frame = [
            [ -0.0000000000000000  0.0000000000000000  1.0000000000000000]
            [  1.0000000000000000  0.0000000000000000 -0.0000000000000000]
            [ -0.0000000000000000  1.0000000000000000 -0.0000000000000000]]
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [   -0.0641272226     0.0000000000     0.0000000000]
             2     H [    0.5088727774    -0.0000000000     0.7540000000]
             3     H [    0.5088727774    -0.0000000000    -0.7540000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 24
        nshell = 11
        nprim  = 24
        name = "cc-pVDZ"
      Reference Wavefunction:
        Function Parameters:
          value_accuracy    = 1.694878e-09 (1.000000e-08) (computed)
          gradient_accuracy = 0.000000e+00 (1.000000e-06)
          hessian_accuracy  = 0.000000e+00 (1.000000e-04)

        Molecule:
          Molecular formula: H2O
          molecule: (
            symmetry = c2v
            symmetry_frame = [
              [ -0.0000000000000000  0.0000000000000000  1.0000000000000000]
              [  1.0000000000000000  0.0000000000000000 -0.0000000000000000]
              [ -0.0000000000000000  1.0000000000000000 -0.0000000000000000]]
            unit = "angstrom"
            {  n atoms                        geometry                     }={
               1     O [   -0.0641272226     0.0000000000     0.0000000000]
               2     H [    0.5088727774    -0.0000000000     0.7540000000]
               3     H [    0.5088727774    -0.0000000000    -0.7540000000]
            }
          )
          Atomic Masses:
             15.99491    1.00783    1.00783

        GaussianBasisSet:
          nbasis = 24
          nshell = 11
          nprim  = 24
          name = "cc-pVDZ"
        SCF Parameters:
          maxiter = 40
          density_reset_frequency = 10
          savestate_iter = 0
          savestate_frequency = 1
          level_shift = 0.000000

        CLSCF Parameters:
          charge = 0
          ndocc = 5
          docc = [ 3 0 1 1 ]


  The following keywords in "input_mp2r12aph2o.in" were ignored:
    mpqc:mole:total_charge

                                  CPU Wall
mpqc:                            3.20 6.45
  calc:                          2.94 6.20
    mp2-r12/a energy:            2.94 6.20
      mp2-r12/a pair energies:   0.00 0.00
      mp2-r12/a' pair energies:  0.01 0.01
      r12a-abs-mem:              1.49 3.01
        mp2-r12/a passes:        1.45 2.97
          4. q.t.:               0.02 0.02
          MO ints store:         0.00 0.00
          grt+1.qt+2.qt:         1.43 2.95
        mp2-r12a intermeds:      0.00 0.00
          MO ints contraction:   0.00 0.00
          MO ints retrieve:      0.00 0.00
      r12a-sbs-mem:              0.38 0.84
        mp2-r12/a passes:        0.38 0.83
          3. q.t.:               0.00 0.00
          4. q.t.:               0.00 0.00
          MO ints store:         0.00 0.00
          compute emp2:          0.00 0.00
          grt+1.qt+2.qt:         0.37 0.83
        mp2-r12a intermeds:      0.00 0.00
          MO ints contraction:   0.00 0.00
          MO ints retrieve:      0.00 0.00
      vector:                    1.06 2.33
        density:                 0.00 0.00
        evals:                   0.00 0.00
        extrap:                  0.01 0.01
        fock:                    1.04 2.31
          accum:                 0.00 0.00
          ao_gmat:               1.00 2.27
            start thread:        1.00 2.27
            stop thread:         0.00 0.00
          init pmax:             0.00 0.00
          local data:            0.00 0.00
          setup:                 0.02 0.02
          sum:                   0.00 0.00
          symm:                  0.02 0.02
  input:                         0.26 0.26
    vector:                      0.16 0.16
      density:                   0.00 0.00
      evals:                     0.00 0.00
      extrap:                    0.01 0.00
      fock:                      0.14 0.15
        accum:                   0.00 0.00
        ao_gmat:                 0.13 0.12
          start thread:          0.13 0.12
          stop thread:           0.00 0.00
        init pmax:               0.00 0.00
        local data:              0.00 0.00
        setup:                   0.01 0.01
        sum:                     0.00 0.00
        symm:                    0.01 0.01

  End Time: Tue Aug  5 15:49:10 2003

mpqc-2.3.1/src/bin/mpqc/validate/ref/input_mp2r12aph2o.qci0000644001335200001440000000003510250460746022572 0ustar  cljanssusersmethod: generic
optimize: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/input_rhfch2opt.in0000644001335200001440000000025110250460746022346 0ustar  cljanssusers
multiplicity: 3
molecule:
   C  0.000   0.000  -0.100
   H  0.000   0.857   0.596
   H  0.000  -0.857   0.596

optimize: yes
checkpoint: no

method: RHF

basis: 6-31G*
mpqc-2.3.1/src/bin/mpqc/validate/ref/input_rhfch2opt.out0000644001335200001440000003500610250460746022555 0ustar  cljanssusers  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:01:02 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Molecule: setting point group to c2v

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-31gS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(SO):            10     1     3     5
        Maximum orthogonalization residual = 4.63968
        Minimum orthogonalization residual = 0.0296946
        The number of electrons in the projected density = 7.9909

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = input_rhfch2opt
    restart_file  = input_rhfch2opt.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  nuclear repulsion energy =    6.0605491858

  iter     1 energy =  -38.8355220823 delta = 1.79777e-01
  iter     2 energy =  -38.8951868245 delta = 2.71836e-02
  iter     3 energy =  -38.8993815408 delta = 5.61708e-03
  iter     4 energy =  -38.9001033746 delta = 2.78189e-03
  iter     5 energy =  -38.9002102224 delta = 1.29839e-03
  iter     6 energy =  -38.9002153055 delta = 3.34688e-04
  iter     7 energy =  -38.9002155880 delta = 9.47632e-05
  iter     8 energy =  -38.9002156092 delta = 2.69195e-05
  iter     9 energy =  -38.9002156113 delta = 7.44356e-06
  iter    10 energy =  -38.9002156117 delta = 2.94032e-06
  iter    11 energy =  -38.9002156117 delta = 1.00427e-06

  HOMO is     1  B1 =  -0.100853
  LUMO is     4  A1 =   0.279000

  total scf energy =  -38.9002156117

  SCF::compute: gradient accuracy = 1.0000000e-04

  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0720580006
       2   H  -0.0000000000  -0.0095603194   0.0360290003
       3   H  -0.0000000000   0.0095603194   0.0360290003

  Max Gradient     :   0.0720580006   0.0001000000  no
  Max Displacement :   0.1620066092   0.0001000000  no
  Gradient*Displace:   0.0196876449   0.0001000000  no

  taking step of size 0.265114

  HSOSHF: changing atomic coordinates:
  Molecular formula: CH2
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     C [    0.0000000000     0.0000000000    -0.0143644998]
       2     H [   -0.0000000000     0.9172454917     0.5530401825]
       3     H [   -0.0000000000    -0.9172454917     0.5530401825]
    }
  )
  Atomic Masses:
     12.00000    1.00783    1.00783

  SCF::compute: energy accuracy = 5.3968843e-07

  nuclear repulsion energy =    6.1760682320

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.64492
  Minimum orthogonalization residual = 0.031516
  iter     1 energy =  -38.9080202933 delta = 1.76886e-01
  iter     2 energy =  -38.9133276944 delta = 9.01131e-03
  iter     3 energy =  -38.9136366775 delta = 1.52789e-03
  iter     4 energy =  -38.9136756963 delta = 5.29801e-04
  iter     5 energy =  -38.9136798935 delta = 2.37305e-04
  iter     6 energy =  -38.9136801403 delta = 8.09872e-05
  iter     7 energy =  -38.9136801710 delta = 2.12493e-05
  iter     8 energy =  -38.9136801738 delta = 9.81396e-06
  iter     9 energy =  -38.9136801741 delta = 2.53524e-06
  iter    10 energy =  -38.9136801741 delta = 8.17308e-07

  HOMO is     1  B1 =  -0.098929
  LUMO is     4  A1 =   0.280903

  total scf energy =  -38.9136801741

  SCF::compute: gradient accuracy = 5.3968843e-05

  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.0263312302
       2   H  -0.0000000000  -0.0054731622   0.0131656151
       3   H  -0.0000000000   0.0054731622   0.0131656151

  Max Gradient     :   0.0263312302   0.0001000000  no
  Max Displacement :   0.1053906270   0.0001000000  no
  Gradient*Displace:   0.0049798854   0.0001000000  no

  taking step of size 0.172570

  HSOSHF: changing atomic coordinates:
  Molecular formula: CH2
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     C [    0.0000000000     0.0000000000     0.0414058223]
       2     H [   -0.0000000000     0.9567555809     0.5251550215]
       3     H [   -0.0000000000    -0.9567555809     0.5251550215]
    }
  )
  Atomic Masses:
     12.00000    1.00783    1.00783

  SCF::compute: energy accuracy = 2.3313881e-07

  nuclear repulsion energy =    6.1996311673

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.63302
  Minimum orthogonalization residual = 0.0339208
  iter     1 energy =  -38.9139183213 delta = 1.76222e-01
  iter     2 energy =  -38.9163445085 delta = 4.84289e-03
  iter     3 energy =  -38.9164798748 delta = 1.18116e-03
  iter     4 energy =  -38.9164955692 delta = 3.83493e-04
  iter     5 energy =  -38.9164968313 delta = 1.48385e-04
  iter     6 energy =  -38.9164969497 delta = 7.05173e-05
  iter     7 energy =  -38.9164969694 delta = 1.57359e-05
  iter     8 energy =  -38.9164969706 delta = 7.35453e-06
  iter     9 energy =  -38.9164969708 delta = 2.20066e-06
  iter    10 energy =  -38.9164969708 delta = 4.58123e-07
  iter    11 energy =  -38.9164969708 delta = 2.80049e-07

  HOMO is     1  B1 =  -0.097938
  LUMO is     4  A1 =   0.276716

  total scf energy =  -38.9164969708

  SCF::compute: gradient accuracy = 2.3313881e-05

  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.0039579013
       2   H  -0.0000000000  -0.0009883195   0.0019789506
       3   H  -0.0000000000   0.0009883195   0.0019789506

  Max Gradient     :   0.0039579013   0.0001000000  no
  Max Displacement :   0.0194159967   0.0001000000  no
  Gradient*Displace:   0.0001416226   0.0001000000  no

  taking step of size 0.031644

  HSOSHF: changing atomic coordinates:
  Molecular formula: CH2
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     C [    0.0000000000     0.0000000000     0.0516803260]
       2     H [   -0.0000000000     0.9638106007     0.5200177696]
       3     H [   -0.0000000000    -0.9638106007     0.5200177696]
    }
  )
  Atomic Masses:
     12.00000    1.00783    1.00783

  SCF::compute: energy accuracy = 3.8831096e-08

  nuclear repulsion energy =    6.2005043053

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.63
  Minimum orthogonalization residual = 0.0344012
  iter     1 energy =  -38.9164811442 delta = 1.75686e-01
  iter     2 energy =  -38.9165690339 delta = 8.63726e-04
  iter     3 energy =  -38.9165741136 delta = 2.43258e-04
  iter     4 energy =  -38.9165747133 delta = 8.21640e-05
  iter     5 energy =  -38.9165747531 delta = 2.95731e-05
  iter     6 energy =  -38.9165747597 delta = 1.73598e-05
  iter     7 energy =  -38.9165747606 delta = 2.39406e-06
  iter     8 energy =  -38.9165747606 delta = 8.23911e-07
  iter     9 energy =  -38.9165747607 delta = 3.27858e-07
  iter    10 energy =  -38.9165747607 delta = 9.92597e-08

  HOMO is     1  B1 =  -0.097766
  LUMO is     4  A1 =   0.275487

  total scf energy =  -38.9165747607

  SCF::compute: gradient accuracy = 3.8831096e-06

  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0004642508
       2   H  -0.0000000000  -0.0000439828   0.0002321254
       3   H  -0.0000000000   0.0000439828   0.0002321254

  Max Gradient     :   0.0004642508   0.0001000000  no
  Max Displacement :   0.0023233826   0.0001000000  no
  Gradient*Displace:   0.0000017348   0.0001000000  yes

  taking step of size 0.003699

  HSOSHF: changing atomic coordinates:
  Molecular formula: CH2
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     C [    0.0000000000     0.0000000000     0.0529098072]
       2     H [   -0.0000000000     0.9645133738     0.5194030290]
       3     H [   -0.0000000000    -0.9645133738     0.5194030290]
    }
  )
  Atomic Masses:
     12.00000    1.00783    1.00783

  SCF::compute: energy accuracy = 3.5742105e-09

  nuclear repulsion energy =    6.2012563150

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.62989
  Minimum orthogonalization residual = 0.034447
  iter     1 energy =  -38.9165727929 delta = 1.75590e-01
  iter     2 energy =  -38.9165755574 delta = 1.11576e-04
  iter     3 energy =  -38.9165756317 delta = 2.94174e-05
  iter     4 energy =  -38.9165756413 delta = 1.00014e-05
  iter     5 energy =  -38.9165756421 delta = 3.89049e-06
  iter     6 energy =  -38.9165756422 delta = 2.11879e-06
  iter     7 energy =  -38.9165756422 delta = 3.62798e-07
  iter     8 energy =  -38.9165756422 delta = 1.57420e-07
  iter     9 energy =  -38.9165756422 delta = 5.03765e-08
  iter    10 energy =  -38.9165756422 delta = 1.56545e-08
  iter    11 energy =  -38.9165756422 delta = 4.11360e-09

  HOMO is     1  B1 =  -0.097745
  LUMO is     4  A1 =   0.275372

  total scf energy =  -38.9165756422

  SCF::compute: gradient accuracy = 3.5742105e-07

  Total Gradient:
       1   C   0.0000000000   0.0000000000   0.0000060431
       2   H  -0.0000000000  -0.0000191829  -0.0000030216
       3   H  -0.0000000000   0.0000191829  -0.0000030216

  Max Gradient     :   0.0000191829   0.0001000000  yes
  Max Displacement :   0.0000875632   0.0001000000  yes
  Gradient*Displace:   0.0000000030   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -38.9165756422

  Function Parameters:
    value_accuracy    = 1.703794e-09 (3.574211e-09) (computed)
    gradient_accuracy = 1.703794e-07 (3.574211e-07) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000     0.0529098072]
         2     H [   -0.0000000000     0.9645133738     0.5194030290]
         3     H [   -0.0000000000    -0.9645133738     0.5194030290]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.07140    1    2         C-H
      STRE       s2     1.07140    1    3         C-H
    Bends:
      BEND       b1   128.37793    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 19
    nshell = 8
    nprim  = 19
    name = "6-31G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    C   -0.219149  3.267183  2.946690  0.005275
      2    H    0.109574  0.890426
      3    H    0.109574  0.890426

  SCF Parameters:
    maxiter = 100
    density_reset_frequency = 10
    level_shift = 0.250000

  HSOSSCF Parameters:
    charge = 0
    ndocc = 3
    nsocc = 2
    docc = [ 2 0 0 1 ]
    socc = [ 1 0 1 0 ]

                               CPU Wall
mpqc:                         1.93 1.92
  NAO:                        0.02 0.02
  calc:                       1.68 1.67
    compute gradient:         0.53 0.57
      nuc rep:                0.00 0.00
      one electron gradient:  0.06 0.08
      overlap gradient:       0.04 0.03
      two electron gradient:  0.43 0.46
    vector:                   1.11 1.07
      density:                0.06 0.03
      evals:                  0.04 0.06
      extrap:                 0.08 0.10
      fock:                   0.77 0.75
        start thread:         0.15 0.15
        stop thread:          0.00 0.01
  input:                      0.23 0.23
    vector:                   0.09 0.09
      density:                0.00 0.00
      evals:                  0.02 0.01
      extrap:                 0.00 0.01
      fock:                   0.06 0.06
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sat Apr  6 14:01:03 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/input_rhfch2opt.qci0000644001335200001440000000003610250460746022515 0ustar  cljanssusersmethod: generic
optimize: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/input_rksch2.in0000644001335200001440000000026710250460746021652 0ustar  cljanssusers
multiplicity: 3
molecule:
   C  0.000   0.000  -0.100
   H  0.000   0.857   0.596
   H  0.000  -0.857   0.596

optimize: yes
checkpoint: no

method: RKS (xc = XALPHA)

basis: 6-31G*
mpqc-2.3.1/src/bin/mpqc/validate/ref/input_rksch2.out0000644001335200001440000005670710250460746022065 0ustar  cljanssusers  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:01:04 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Molecule: setting point group to c2v

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-31gS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(SO):            10     1     3     5
        Maximum orthogonalization residual = 4.63968
        Minimum orthogonalization residual = 0.0296946
        The number of electrons in the projected density = 7.9909

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = input_rksch2
    restart_file  = input_rksch2.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 8
    ncell = 30690
    ave nsh/cell = 1.81848
    max nsh/cell = 8
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000044724621
  iter     1 energy =  -38.4525062305 delta = 1.79777e-01
  Total integration points = 11317
  Integrated electron density error = -0.000000985533
  iter     2 energy =  -38.5170918956 delta = 3.50152e-02
  Total integration points = 11317
  Integrated electron density error = -0.000000741841
  iter     3 energy =  -38.5205187054 delta = 8.97975e-03
  Total integration points = 24639
  Integrated electron density error = -0.000001535453
  iter     4 energy =  -38.5212195276 delta = 2.93539e-03
  Total integration points = 24639
  Integrated electron density error = -0.000001551850
  iter     5 energy =  -38.5212320152 delta = 5.25152e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000047648
  iter     6 energy =  -38.5212337022 delta = 1.34258e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000047666
  iter     7 energy =  -38.5212337540 delta = 3.11841e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000047675
  iter     8 energy =  -38.5212337677 delta = 1.29812e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000047677
  iter     9 energy =  -38.5212337686 delta = 3.61784e-06

  HOMO is     1  B1 =  -0.098757
  LUMO is     4  A1 =   0.136937

  total scf energy =  -38.5212337686

  SCF::compute: gradient accuracy = 1.0000000e-04

  Initializing ShellExtent
    nshell = 8
    ncell = 30690
    ave nsh/cell = 1.81848
    max nsh/cell = 8
  Total integration points = 46071
  Integrated electron density error = -0.000000087909
  Total Gradient:
       1   C   0.0000000000   0.0000000002  -0.0436823762
       2   H   0.0000000001  -0.0213229360   0.0218411880
       3   H  -0.0000000001   0.0213229358   0.0218411882

  Max Gradient     :   0.0436823762   0.0001000000  no
  Max Displacement :   0.1471097774   0.0001000000  no
  Gradient*Displace:   0.0145309562   0.0001000000  no

  taking step of size 0.229447

  HSOSKS: changing atomic coordinates:
  Molecular formula: CH2
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     C [    0.0000000000     0.0000000000    -0.0334073756]
       2     H [   -0.0000000000     0.9348471473     0.5625616205]
       3     H [   -0.0000000000    -0.9348471473     0.5625616205]
    }
  )
  Atomic Masses:
     12.00000    1.00783    1.00783

  SCF::compute: energy accuracy = 5.7011379e-07

  Initializing ShellExtent
    nshell = 8
    ncell = 30690
    ave nsh/cell = 1.82007
    max nsh/cell = 8
  nuclear repulsion energy =    6.0107988773

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.58759
  Minimum orthogonalization residual = 0.0335649
  Total integration points = 4049
  Integrated electron density error = -0.000010911185
  iter     1 energy =  -38.5282423856 delta = 1.76777e-01
  Total integration points = 24639
  Integrated electron density error = -0.000000836653
  iter     2 energy =  -38.5317208606 delta = 6.52896e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000832185
  iter     3 energy =  -38.5318574787 delta = 1.78658e-03
  Total integration points = 46071
  Integrated electron density error = -0.000000030156
  iter     4 energy =  -38.5318687703 delta = 3.99571e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000030183
  iter     5 energy =  -38.5318696691 delta = 1.17999e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000030195
  iter     6 energy =  -38.5318697536 delta = 4.07381e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000030068
  iter     7 energy =  -38.5318697600 delta = 1.34713e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000030069
  iter     8 energy =  -38.5318697604 delta = 3.96862e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000030066
  iter     9 energy =  -38.5318697605 delta = 1.08771e-06

  HOMO is     1  B1 =  -0.097908
  LUMO is     4  A1 =   0.130376

  total scf energy =  -38.5318697605

  SCF::compute: gradient accuracy = 5.7011379e-05

  Initializing ShellExtent
    nshell = 8
    ncell = 30690
    ave nsh/cell = 1.82007
    max nsh/cell = 8
  Total integration points = 46071
  Integrated electron density error = -0.000000054247
  Total Gradient:
       1   C   0.0000000000   0.0000000002  -0.0288879971
       2   H   0.0000000000  -0.0045634749   0.0144439986
       3   H  -0.0000000000   0.0045634748   0.0144439985

  Max Gradient     :   0.0288879971   0.0001000000  no
  Max Displacement :   0.1417635129   0.0001000000  no
  Gradient*Displace:   0.0069914501   0.0001000000  no

  taking step of size 0.224198

  HSOSKS: changing atomic coordinates:
  Molecular formula: CH2
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     C [    0.0000000000     0.0000000000     0.0416106502]
       2     H [   -0.0000000000     0.9840460147     0.5250526076]
       3     H [   -0.0000000000    -0.9840460147     0.5250526076]
    }
  )
  Atomic Masses:
     12.00000    1.00783    1.00783

  SCF::compute: energy accuracy = 2.3867530e-07

  Initializing ShellExtent
    nshell = 8
    ncell = 30690
    ave nsh/cell = 1.81821
    max nsh/cell = 8
  nuclear repulsion energy =    6.0607489304

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.58057
  Minimum orthogonalization residual = 0.0362942
  Total integration points = 4049
  Integrated electron density error = -0.000028828767
  iter     1 energy =  -38.5322198566 delta = 1.77062e-01
  Total integration points = 24639
  Integrated electron density error = 0.000000133410
  iter     2 energy =  -38.5357794258 delta = 7.97244e-03
  Total integration points = 24639
  Integrated electron density error = 0.000000141430
  iter     3 energy =  -38.5359200204 delta = 1.92818e-03
  Total integration points = 46071
  Integrated electron density error = 0.000000045638
  iter     4 energy =  -38.5359371702 delta = 4.43707e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000045641
  iter     5 energy =  -38.5359381952 delta = 7.72486e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000045795
  iter     6 energy =  -38.5359382992 delta = 3.72320e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000045795
  iter     7 energy =  -38.5359383046 delta = 1.09934e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000045802
  iter     8 energy =  -38.5359383048 delta = 2.64930e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000045802
  iter     9 energy =  -38.5359383048 delta = 7.58056e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000045803
  iter    10 energy =  -38.5359383048 delta = 2.39913e-07

  HOMO is     1  B1 =  -0.097476
  LUMO is     4  A1 =   0.123691

  total scf energy =  -38.5359383048

  SCF::compute: gradient accuracy = 2.3867530e-05

  Initializing ShellExtent
    nshell = 8
    ncell = 30690
    ave nsh/cell = 1.81821
    max nsh/cell = 8
  Total integration points = 46071
  Integrated electron density error = 0.000000046438
  Total Gradient:
       1   C  -0.0000000000  -0.0000000000  -0.0050045414
       2   H   0.0000000000  -0.0019253026   0.0025022707
       3   H   0.0000000000   0.0019253026   0.0025022707

  Max Gradient     :   0.0050045414   0.0001000000  no
  Max Displacement :   0.0358887243   0.0001000000  no
  Gradient*Displace:   0.0003651843   0.0001000000  no

  taking step of size 0.057257

  HSOSKS: changing atomic coordinates:
  Molecular formula: CH2
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     C [    0.0000000000     0.0000000000     0.0606021465]
       2     H [   -0.0000000000     0.9972080001     0.5155568594]
       3     H [   -0.0000000000    -0.9972080001     0.5155568594]
    }
  )
  Atomic Masses:
     12.00000    1.00783    1.00783

  SCF::compute: energy accuracy = 6.0053408e-08

  Initializing ShellExtent
    nshell = 8
    ncell = 31620
    ave nsh/cell = 1.76486
    max nsh/cell = 8
  nuclear repulsion energy =    6.0587789191

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.57428
  Minimum orthogonalization residual = 0.0371539
  Total integration points = 4049
  Integrated electron density error = -0.000041580388
  iter     1 energy =  -38.5358809476 delta = 1.76081e-01
  Total integration points = 24639
  Integrated electron density error = 0.000000358813
  iter     2 energy =  -38.5361419458 delta = 1.85249e-03
  Total integration points = 24639
  Integrated electron density error = 0.000000362983
  iter     3 energy =  -38.5361520073 delta = 5.18415e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000025746
  iter     4 energy =  -38.5361513927 delta = 1.00599e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000025747
  iter     5 energy =  -38.5361514707 delta = 2.55320e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000025747
  iter     6 energy =  -38.5361514802 delta = 1.19656e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000025756
  iter     7 energy =  -38.5361514806 delta = 3.35686e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000025756
  iter     8 energy =  -38.5361514806 delta = 8.99811e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000025757
  iter     9 energy =  -38.5361514806 delta = 2.26155e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000025757
  iter    10 energy =  -38.5361514806 delta = 7.30120e-08

  HOMO is     1  B1 =  -0.097365
  LUMO is     4  A1 =   0.120447

  total scf energy =  -38.5361514806

  SCF::compute: gradient accuracy = 6.0053408e-06

  Initializing ShellExtent
    nshell = 8
    ncell = 31620
    ave nsh/cell = 1.76486
    max nsh/cell = 8
  Total integration points = 46071
  Integrated electron density error = 0.000000024448
  Total Gradient:
       1   C  -0.0000000000  -0.0000000000  -0.0009657547
       2   H   0.0000000000  -0.0002583652   0.0004828774
       3   H   0.0000000000   0.0002583652   0.0004828774

  Max Gradient     :   0.0009657547   0.0001000000  no
  Max Displacement :   0.0078829238   0.0001000000  no
  Gradient*Displace:   0.0000139565   0.0001000000  yes

  taking step of size 0.012371

  HSOSKS: changing atomic coordinates:
  Molecular formula: CH2
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     C [    0.0000000000     0.0000000000     0.0647736105]
       2     H [   -0.0000000000     0.9998062061     0.5134711274]
       3     H [   -0.0000000000    -0.9998062061     0.5134711274]
    }
  )
  Atomic Masses:
     12.00000    1.00783    1.00783

  SCF::compute: energy accuracy = 1.0071805e-08

  Initializing ShellExtent
    nshell = 8
    ncell = 31620
    ave nsh/cell = 1.76448
    max nsh/cell = 8
  nuclear repulsion energy =    6.0592125241

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.57329
  Minimum orthogonalization residual = 0.0373196
  Total integration points = 4049
  Integrated electron density error = -0.000044993051
  iter     1 energy =  -38.5361396692 delta = 1.75892e-01
  Total integration points = 46071
  Integrated electron density error = 0.000000018983
  iter     2 energy =  -38.5361583013 delta = 4.22165e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000018992
  iter     3 energy =  -38.5361587993 delta = 1.14439e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000019091
  iter     4 energy =  -38.5361588455 delta = 2.30265e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000019092
  iter     5 energy =  -38.5361588496 delta = 5.69303e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000019092
  iter     6 energy =  -38.5361588500 delta = 2.72964e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000019099
  iter     7 energy =  -38.5361588501 delta = 7.19341e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000019099
  iter     8 energy =  -38.5361588501 delta = 1.96045e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000019099
  iter     9 energy =  -38.5361588501 delta = 4.66264e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000019099
  iter    10 energy =  -38.5361588501 delta = 1.50178e-08

  HOMO is     1  B1 =  -0.097344
  LUMO is     4  A1 =   0.119777

  total scf energy =  -38.5361588501

  SCF::compute: gradient accuracy = 1.0071805e-06

  Initializing ShellExtent
    nshell = 8
    ncell = 31620
    ave nsh/cell = 1.76448
    max nsh/cell = 8
  Total integration points = 46071
  Integrated electron density error = 0.000000018826
  Total Gradient:
       1   C  -0.0000000000  -0.0000000000  -0.0000549214
       2   H  -0.0000000000  -0.0000181473   0.0000274607
       3   H   0.0000000000   0.0000181473   0.0000274607

  Max Gradient     :   0.0000549214   0.0001000000  yes
  Max Displacement :   0.0004937464   0.0001000000  no
  Gradient*Displace:   0.0000000521   0.0001000000  yes

  taking step of size 0.000778

  HSOSKS: changing atomic coordinates:
  Molecular formula: CH2
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     C [    0.0000000000     0.0000000000     0.0650348898]
       2     H [   -0.0000000000     0.9999734177     0.5133404877]
       3     H [   -0.0000000000    -0.9999734177     0.5133404877]
    }
  )
  Atomic Masses:
     12.00000    1.00783    1.00783

  SCF::compute: energy accuracy = 6.2132775e-10

  Initializing ShellExtent
    nshell = 8
    ncell = 31620
    ave nsh/cell = 1.76452
    max nsh/cell = 8
  nuclear repulsion energy =    6.0592096862

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.57321
  Minimum orthogonalization residual = 0.0373303
  Total integration points = 4049
  Integrated electron density error = -0.000045340262
  iter     1 energy =  -38.5361523540 delta = 1.75843e-01
  Total integration points = 46071
  Integrated electron density error = 0.000000018656
  iter     2 energy =  -38.5361588725 delta = 2.85386e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000018655
  iter     3 energy =  -38.5361588760 delta = 6.53577e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000018663
  iter     4 energy =  -38.5361588764 delta = 2.63330e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000018663
  iter     5 energy =  -38.5361588764 delta = 8.13867e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000018664
  iter     6 energy =  -38.5361588764 delta = 1.98645e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000018664
  iter     7 energy =  -38.5361588764 delta = 4.74905e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000018664
  iter     8 energy =  -38.5361588764 delta = 1.51033e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000018664
  iter     9 energy =  -38.5361588764 delta = 3.72306e-09
  Total integration points = 46071
  Integrated electron density error = 0.000000018664
  iter    10 energy =  -38.5361588764 delta = 9.81674e-10

  HOMO is     1  B1 =  -0.097343
  LUMO is     4  A1 =   0.119732

  total scf energy =  -38.5361588764

  SCF::compute: gradient accuracy = 6.2132775e-08

  Initializing ShellExtent
    nshell = 8
    ncell = 31620
    ave nsh/cell = 1.76452
    max nsh/cell = 8
  Total integration points = 46071
  Integrated electron density error = 0.000000018651
  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.0000008269
       2   H  -0.0000000000  -0.0000000322   0.0000004134
       3   H  -0.0000000000   0.0000000322   0.0000004134

  Max Gradient     :   0.0000008269   0.0001000000  yes
  Max Displacement :   0.0000063017   0.0001000000  yes
  Gradient*Displace:   0.0000000000   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -38.5361588764

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 3.163323e-10 (6.213278e-10) (computed)
      gradient_accuracy = 3.163323e-08 (6.213278e-08) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000     0.0650348898]
           2     H [   -0.0000000000     0.9999734177     0.5133404877]
           3     H [   -0.0000000000    -0.9999734177     0.5133404877]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.09587    1    2         C-H
        STRE       s2     1.09587    1    3         C-H
      Bends:
        BEND       b1   131.70494    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 19
      nshell = 8
      nprim  = 19
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.287845  3.303263  2.981637  0.002945
        2    H    0.143923  0.856077
        3    H    0.143923  0.856077

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0
      ndocc = 3
      nsocc = 2
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

    Functional:
      Standard Density Functional: XALPHA
      Sum of Functionals:
        +1.0000000000000000
          XalphaFunctional: alpha =   0.70000000
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         30.56 33.67
  NAO:                         0.02  0.02
  calc:                       30.31 33.42
    compute gradient:          8.30  9.50
      nuc rep:                 0.00  0.00
      one electron gradient:   0.11  0.09
      overlap gradient:        0.03  0.04
      two electron gradient:   8.16  9.37
        grad:                  8.16  9.37
          integrate:           6.66  7.86
          two-body:            0.52  0.55
    vector:                   22.01 23.88
      density:                 0.01  0.04
      evals:                   0.08  0.08
      extrap:                  0.11  0.14
      fock:                   20.67 22.54
        integrate:            19.16 21.06
        start thread:          0.15  0.17
        stop thread:           0.00  0.01
  input:                       0.23  0.23
    vector:                    0.09  0.09
      density:                 0.01  0.00
      evals:                   0.00  0.01
      extrap:                  0.02  0.01
      fock:                    0.04  0.05
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 14:01:37 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/input_rksch2.qci0000644001335200001440000000003510250460746022011 0ustar  cljanssusersmethod: generic
optimize: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/input_uhfch2opt.in0000644001335200001440000000025110250460746022351 0ustar  cljanssusers
multiplicity: 3
molecule:
   C  0.000   0.000  -0.100
   H  0.000   0.857   0.596
   H  0.000  -0.857   0.596

optimize: yes
checkpoint: no

method: UHF

basis: 6-31G*
mpqc-2.3.1/src/bin/mpqc/validate/ref/input_uhfch2opt.out0000644001335200001440000004224510250460746022563 0ustar  cljanssusers  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:01:37 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Molecule: setting point group to c2v

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-31gS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      exact = 2.000000
            = 2.004930

      total scf energy =  -38.4210326652

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            10     1     3     5
        Maximum orthogonalization residual = 4.63968
        Minimum orthogonalization residual = 0.0296946
        The number of electrons in the projected density = 4.99258

      Projecting the guess density.

        The number of electrons in the guess density = 3
        The number of electrons in the projected density = 2.99826

  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = input_uhfch2opt
    restart_file  = input_uhfch2opt.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  nuclear repulsion energy =    6.0605491858

  iter     1 energy =  -38.8387714381 delta = 1.79613e-01
  iter     2 energy =  -38.8954139167 delta = 2.21068e-02
  iter     3 energy =  -38.9018480424 delta = 6.51394e-03
  iter     4 energy =  -38.9035861149 delta = 3.97300e-03
  iter     5 energy =  -38.9039210072 delta = 2.09664e-03
  iter     6 energy =  -38.9039523984 delta = 6.11878e-04
  iter     7 energy =  -38.9039568932 delta = 1.73667e-04
  iter     8 energy =  -38.9039583618 delta = 6.25609e-05
  iter     9 energy =  -38.9039588835 delta = 3.09399e-05
  iter    10 energy =  -38.9039590343 delta = 2.30625e-05
  iter    11 energy =  -38.9039588074 delta = 1.16592e-05
  iter    12 energy =  -38.9039588082 delta = 1.98563e-06

  exact = 2.000000
        = 2.005235

  total scf energy =  -38.9039588082

  SCF::compute: gradient accuracy = 1.0000000e-04

  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.0723437546
       2   H  -0.0000000000  -0.0098596415   0.0361718773
       3   H  -0.0000000000   0.0098596415   0.0361718773

  Max Gradient     :   0.0723437546   0.0001000000  no
  Max Displacement :   0.1631551167   0.0001000000  no
  Gradient*Displace:   0.0199812367   0.0001000000  no

  taking step of size 0.267137

  UHF: changing atomic coordinates:
  Molecular formula: CH2
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     C [    0.0000000000     0.0000000000    -0.0137567358]
       2     H [   -0.0000000000     0.9180872040     0.5527363005]
       3     H [   -0.0000000000    -0.9180872040     0.5527363005]
    }
  )
  Atomic Masses:
     12.00000    1.00783    1.00783

  SCF::compute: energy accuracy = 5.4104318e-07

  nuclear repulsion energy =    6.1745107878

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.64406
  Minimum orthogonalization residual = 0.0315744
  iter     1 energy =  -38.9118588251 delta = 1.76426e-01
  iter     2 energy =  -38.9170880649 delta = 6.33353e-03
  iter     3 energy =  -38.9176772290 delta = 2.45920e-03
  iter     4 energy =  -38.9178222790 delta = 1.20300e-03
  iter     5 energy =  -38.9178640234 delta = 6.58936e-04
  iter     6 energy =  -38.9178719888 delta = 3.15406e-04
  iter     7 energy =  -38.9178725731 delta = 1.02172e-04
  iter     8 energy =  -38.9178726042 delta = 2.96979e-05
  iter     9 energy =  -38.9178726066 delta = 7.77832e-06
  iter    10 energy =  -38.9178726069 delta = 2.02350e-06

  exact = 2.000000
        = 2.007297

  total scf energy =  -38.9178726069

  SCF::compute: gradient accuracy = 5.4104318e-05

  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0281975700
       2   H  -0.0000000000  -0.0059669031   0.0140987850
       3   H  -0.0000000000   0.0059669031   0.0140987850

  Max Gradient     :   0.0281975700   0.0001000000  no
  Max Displacement :   0.1186744440   0.0001000000  no
  Gradient*Displace:   0.0060138230   0.0001000000  no

  taking step of size 0.193980

  UHF: changing atomic coordinates:
  Molecular formula: CH2
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     C [    0.0000000000     0.0000000000     0.0490430801]
       2     H [   -0.0000000000     0.9621783344     0.5213363926]
       3     H [   -0.0000000000    -0.9621783344     0.5213363926]
    }
  )
  Atomic Masses:
     12.00000    1.00783    1.00783

  SCF::compute: energy accuracy = 2.5150530e-07

  nuclear repulsion energy =    6.1994809536

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.63046
  Minimum orthogonalization residual = 0.0342926
  iter     1 energy =  -38.9178860785 delta = 1.75832e-01
  iter     2 energy =  -38.9208696990 delta = 3.92458e-03
  iter     3 energy =  -38.9212177640 delta = 1.74511e-03
  iter     4 energy =  -38.9213136287 delta = 9.88672e-04
  iter     5 energy =  -38.9213425432 delta = 6.25049e-04
  iter     6 energy =  -38.9213463996 delta = 2.73717e-04
  iter     7 energy =  -38.9213466611 delta = 1.00625e-04
  iter     8 energy =  -38.9213467090 delta = 2.82291e-05
  iter     9 energy =  -38.9213467192 delta = 7.50091e-06
  iter    10 energy =  -38.9213467203 delta = 1.49340e-06
  iter    11 energy =  -38.9213467192 delta = 6.16367e-07
  iter    12 energy =  -38.9213467193 delta = 3.80071e-07

  exact = 2.000000
        = 2.009858

  total scf energy =  -38.9213467193

  SCF::compute: gradient accuracy = 2.5150530e-05

  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.0050555497
       2   H  -0.0000000000  -0.0013464442   0.0025277749
       3   H  -0.0000000000   0.0013464442   0.0025277749

  Max Gradient     :   0.0050555497   0.0001000000  no
  Max Displacement :   0.0273343395   0.0001000000  no
  Gradient*Displace:   0.0002569674   0.0001000000  no

  taking step of size 0.044419

  UHF: changing atomic coordinates:
  Molecular formula: CH2
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     C [    0.0000000000     0.0000000000     0.0635077906]
       2     H [   -0.0000000000     0.9719413575     0.5141040373]
       3     H [   -0.0000000000    -0.9719413575     0.5141040373]
    }
  )
  Atomic Masses:
     12.00000    1.00783    1.00783

  SCF::compute: energy accuracy = 5.1002684e-08

  nuclear repulsion energy =    6.1996632888

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.62602
  Minimum orthogonalization residual = 0.0349674
  iter     1 energy =  -38.9212964375 delta = 1.75234e-01
  iter     2 energy =  -38.9214637894 delta = 8.84746e-04
  iter     3 energy =  -38.9214849054 delta = 4.21130e-04
  iter     4 energy =  -38.9214911212 delta = 2.57017e-04
  iter     5 energy =  -38.9214929992 delta = 1.71782e-04
  iter     6 energy =  -38.9214931889 delta = 6.62283e-05
  iter     7 energy =  -38.9214903619 delta = 2.50671e-05
  iter     8 energy =  -38.9214903652 delta = 6.72550e-06
  iter     9 energy =  -38.9214903658 delta = 1.51030e-06
  iter    10 energy =  -38.9214903660 delta = 7.50220e-07
  iter    11 energy =  -38.9214932090 delta = 2.76207e-07
  iter    12 energy =  -38.9214932090 delta = 9.41739e-08
  iter    13 energy =  -38.9214932090 delta = 6.49132e-08
  iter    14 energy =  -38.9214932090 delta = 1.40145e-07

  exact = 2.000000
        = 2.010622

  total scf energy =  -38.9214932090

  SCF::compute: gradient accuracy = 5.1002684e-06

  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0008445136
       2   H  -0.0000000000  -0.0001010795   0.0004222568
       3   H  -0.0000000000   0.0001010795   0.0004222568

  Max Gradient     :   0.0008445136   0.0001000000  no
  Max Displacement :   0.0049450047   0.0001000000  no
  Gradient*Displace:   0.0000068353   0.0001000000  yes

  taking step of size 0.007861

  UHF: changing atomic coordinates:
  Molecular formula: CH2
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     C [    0.0000000000     0.0000000000     0.0661245746]
       2     H [   -0.0000000000     0.9734363761     0.5127956453]
       3     H [   -0.0000000000    -0.9734363761     0.5127956453]
    }
  )
  Atomic Masses:
     12.00000    1.00783    1.00783

  SCF::compute: energy accuracy = 6.8779069e-09

  nuclear repulsion energy =    6.2008302171

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.62567
  Minimum orthogonalization residual = 0.0350676
  iter     1 energy =  -38.9214903824 delta = 1.75103e-01
  iter     2 energy =  -38.9214957589 delta = 1.65377e-04
  iter     3 energy =  -38.9214964655 delta = 7.93117e-05
  iter     4 energy =  -38.9214966794 delta = 4.87728e-05
  iter     5 energy =  -38.9214967447 delta = 3.19880e-05
  iter     6 energy =  -38.9214967528 delta = 1.34212e-05
  iter     7 energy =  -38.9214967535 delta = 5.10195e-06
  iter     8 energy =  -38.9214967536 delta = 1.40202e-06
  iter     9 energy =  -38.9214967536 delta = 3.47514e-07
  iter    10 energy =  -38.9214967536 delta = 7.76211e-08
  iter    11 energy =  -38.9214967536 delta = 5.30724e-08
  iter    12 energy =  -38.9214967536 delta = 3.49585e-08
  iter    13 energy =  -38.9214967536 delta = 1.20331e-08

  exact = 2.000000
        = 2.010761

  total scf energy =  -38.9214967536

  SCF::compute: gradient accuracy = 6.8779069e-07

  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.0000068158
       2   H  -0.0000000000  -0.0000388572   0.0000034079
       3   H  -0.0000000000   0.0000388572   0.0000034079

  Max Gradient     :   0.0000388572   0.0001000000  yes
  Max Displacement :   0.0002372060   0.0001000000  no
  Gradient*Displace:   0.0000000204   0.0001000000  yes

  taking step of size 0.000380

  UHF: changing atomic coordinates:
  Molecular formula: CH2
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     C [    0.0000000000     0.0000000000     0.0662256311]
       2     H [   -0.0000000000     0.9735619001     0.5127451171]
       3     H [   -0.0000000000    -0.9735619001     0.5127451171]
    }
  )
  Atomic Masses:
     12.00000    1.00783    1.00783

  SCF::compute: energy accuracy = 5.7704641e-10

  nuclear repulsion energy =    6.2005134937

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.62552
  Minimum orthogonalization residual = 0.0350774
  iter     1 energy =  -38.9214967472 delta = 1.75074e-01
  iter     2 energy =  -38.9214967607 delta = 8.17012e-06
  iter     3 energy =  -38.9214967621 delta = 2.90098e-06
  iter     4 energy =  -38.9214967624 delta = 1.56280e-06
  iter     5 energy =  -38.9214967626 delta = 1.12024e-06
  iter     6 energy =  -38.9214967626 delta = 6.52077e-07
  iter     7 energy =  -38.9214967626 delta = 2.76352e-07
  iter     8 energy =  -38.9214967626 delta = 1.01762e-07
  iter     9 energy =  -38.9214967626 delta = 2.48457e-08
  iter    10 energy =  -38.9214967626 delta = 7.23859e-09
  iter    11 energy =  -38.9214967626 delta = 6.90695e-09
  iter    12 energy =  -38.9214967626 delta = 6.68513e-09
  iter    13 energy =  -38.9214967626 delta = 5.23641e-09
  iter    14 energy =  -38.9214967626 delta = 3.01457e-09
  iter    15 energy =  -38.9214967626 delta = 1.40280e-09

  exact = 2.000000
        = 2.010769

  total scf energy =  -38.9214967626

  SCF::compute: gradient accuracy = 5.7704641e-08

  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.0000075184
       2   H  -0.0000000000   0.0000095430   0.0000037592
       3   H  -0.0000000000  -0.0000095430   0.0000037592

  Max Gradient     :   0.0000095430   0.0001000000  yes
  Max Displacement :   0.0000244396   0.0001000000  yes
  Gradient*Displace:   0.0000000005   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -38.9214967626

  Function Parameters:
    value_accuracy    = 1.626125e-10 (5.770464e-10) (computed)
    gradient_accuracy = 1.626125e-08 (5.770464e-08) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000     0.0662256311]
         2     H [   -0.0000000000     0.9735619001     0.5127451171]
         3     H [   -0.0000000000    -0.9735619001     0.5127451171]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.07107    1    2         C-H
      STRE       s2     1.07107    1    3         C-H
    Bends:
      BEND       b1   130.72334    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 19
    nshell = 8
    nprim  = 19
    name = "6-31G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    C   -0.225970  3.254579  2.965977  0.005413
      2    H    0.112985  0.887015
      3    H    0.112985  0.887015

  SCF Parameters:
    maxiter = 100
    density_reset_frequency = 10
    level_shift = 0.250000

  UnrestrictedSCF Parameters:
    charge = 0
    nalpha = 5
    nbeta = 3
    alpha = [ 3 0 1 1 ]
    beta  = [ 2 0 0 1 ]

                               CPU Wall
mpqc:                         2.52 2.55
  NAO:                        0.02 0.02
  calc:                       2.24 2.27
    compute gradient:         0.66 0.69
      nuc rep:                0.00 0.00
      one electron gradient:  0.11 0.09
      overlap gradient:       0.04 0.03
      two electron gradient:  0.51 0.56
    vector:                   1.56 1.55
      density:                0.06 0.05
      evals:                  0.12 0.11
      extrap:                 0.16 0.16
      fock:                   1.07 1.05
        start thread:         0.21 0.19
        stop thread:          0.00 0.01
  input:                      0.26 0.25
    vector:                   0.11 0.10
      density:                0.01 0.01
      evals:                  0.00 0.01
      extrap:                 0.02 0.02
      fock:                   0.07 0.06
        start thread:         0.01 0.00
        stop thread:          0.00 0.00

  End Time: Sat Apr  6 14:01:40 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/input_uhfch2opt.qci0000644001335200001440000000003610250460747022521 0ustar  cljanssusersmethod: generic
optimize: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/input_uksch2.in0000644001335200001440000000026710250460747021656 0ustar  cljanssusers
multiplicity: 3
molecule:
   C  0.000   0.000  -0.100
   H  0.000   0.857   0.596
   H  0.000  -0.857   0.596

optimize: yes
checkpoint: no

method: UKS (xc = XALPHA)

basis: 6-31G*
mpqc-2.3.1/src/bin/mpqc/validate/ref/input_uksch2.out0000644001335200001440000006502510250460747022062 0ustar  cljanssusers  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:01:40 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Molecule: setting point group to c2v

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-31gS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      exact = 2.000000
            = 2.004930

      total scf energy =  -38.4210326652

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            10     1     3     5
        Maximum orthogonalization residual = 4.63968
        Minimum orthogonalization residual = 0.0296946
        The number of electrons in the projected density = 4.99258

      Projecting the guess density.

        The number of electrons in the guess density = 3
        The number of electrons in the projected density = 2.99826

  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = input_uksch2
    restart_file  = input_uksch2.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 8
    ncell = 30690
    ave nsh/cell = 1.81848
    max nsh/cell = 8
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000044913903
  iter     1 energy =  -38.4556148172 delta = 1.79613e-01
  Total integration points = 4049
  Integrated electron density error = -0.000046651453
  iter     2 energy =  -38.5204865383 delta = 3.24255e-02
  Total integration points = 11317
  Integrated electron density error = -0.000000697046
  iter     3 energy =  -38.5237540605 delta = 7.24829e-03
  Total integration points = 11317
  Integrated electron density error = -0.000000843293
  iter     4 energy =  -38.5241969692 delta = 2.43452e-03
  Total integration points = 24639
  Integrated electron density error = -0.000001515463
  iter     5 energy =  -38.5242398062 delta = 5.80651e-04
  Total integration points = 24639
  Integrated electron density error = -0.000001522055
  iter     6 energy =  -38.5242463322 delta = 1.94528e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000047775
  iter     7 energy =  -38.5242481184 delta = 8.10167e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000047402
  iter     8 energy =  -38.5242484326 delta = 4.32102e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000047392
  iter     9 energy =  -38.5242484720 delta = 1.40486e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000047379
  iter    10 energy =  -38.5242484813 delta = 7.96087e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000047390
  iter    11 energy =  -38.5242484825 delta = 3.39252e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000047388
  iter    12 energy =  -38.5242484826 delta = 1.23865e-06

  exact = 2.000000
        = 2.002970

  total scf energy =  -38.5242484826

  SCF::compute: gradient accuracy = 1.0000000e-04

  Initializing ShellExtent
    nshell = 8
    ncell = 30690
    ave nsh/cell = 1.81848
    max nsh/cell = 8
  Total integration points = 46071
  Integrated electron density error = -0.000000088560
  Total Gradient:
       1   C   0.0000000000   0.0000000003  -0.0425765177
       2   H   0.0000000000  -0.0216236818   0.0212882588
       3   H  -0.0000000000   0.0216236815   0.0212882590

  Max Gradient     :   0.0425765177   0.0001000000  no
  Max Displacement :   0.1476355068   0.0001000000  no
  Gradient*Displace:   0.0143232551   0.0001000000  no

  taking step of size 0.227799

  UKS: changing atomic coordinates:
  Molecular formula: CH2
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     C [    0.0000000000     0.0000000000    -0.0343178388]
       2     H [   -0.0000000000     0.9351253514     0.5630168521]
       3     H [   -0.0000000000    -0.9351253514     0.5630168521]
    }
  )
  Atomic Masses:
     12.00000    1.00783    1.00783

  SCF::compute: energy accuracy = 5.6985794e-07

  Initializing ShellExtent
    nshell = 8
    ncell = 30690
    ave nsh/cell = 1.8201
    max nsh/cell = 8
  nuclear repulsion energy =    6.0057118481

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.58592
  Minimum orthogonalization residual = 0.033615
  Total integration points = 4049
  Integrated electron density error = -0.000010095971
  iter     1 energy =  -38.5311192563 delta = 1.76464e-01
  Total integration points = 11317
  Integrated electron density error = 0.000000982084
  iter     2 energy =  -38.5345637580 delta = 5.37949e-03
  Total integration points = 11317
  Integrated electron density error = 0.000001063264
  iter     3 energy =  -38.5347660865 delta = 1.96118e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000816843
  iter     4 energy =  -38.5347986033 delta = 6.78889e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000815949
  iter     5 energy =  -38.5348044352 delta = 2.81343e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000815130
  iter     6 energy =  -38.5348055536 delta = 1.22680e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000030742
  iter     7 energy =  -38.5348057347 delta = 5.33447e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000030516
  iter     8 energy =  -38.5348057573 delta = 2.14339e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000030498
  iter     9 energy =  -38.5348057604 delta = 8.71719e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000030506
  iter    10 energy =  -38.5348057609 delta = 3.54272e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000030508
  iter    11 energy =  -38.5348057608 delta = 1.45413e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000030506
  iter    12 energy =  -38.5348057609 delta = 6.04572e-07

  exact = 2.000000
        = 2.003898

  total scf energy =  -38.5348057609

  SCF::compute: gradient accuracy = 5.6985794e-05

  Initializing ShellExtent
    nshell = 8
    ncell = 30690
    ave nsh/cell = 1.8201
    max nsh/cell = 8
  Total integration points = 46071
  Integrated electron density error = -0.000000055919
  Total Gradient:
       1   C   0.0000000000   0.0000000002  -0.0292633102
       2   H   0.0000000000  -0.0047125542   0.0146316551
       3   H  -0.0000000000   0.0047125541   0.0146316551

  Max Gradient     :   0.0292633102   0.0001000000  no
  Max Displacement :   0.1478499379   0.0001000000  no
  Gradient*Displace:   0.0074081043   0.0001000000  no

  taking step of size 0.233739

  UKS: changing atomic coordinates:
  Molecular formula: CH2
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     C [    0.0000000000     0.0000000000     0.0439209846]
       2     H [   -0.0000000000     0.9866801744     0.5238974404]
       3     H [   -0.0000000000    -0.9866801744     0.5238974404]
    }
  )
  Atomic Masses:
     12.00000    1.00783    1.00783

  SCF::compute: energy accuracy = 2.4326360e-07

  Initializing ShellExtent
    nshell = 8
    ncell = 30690
    ave nsh/cell = 1.81831
    max nsh/cell = 8
  nuclear repulsion energy =    6.0555733730

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.5779
  Minimum orthogonalization residual = 0.0364855
  Total integration points = 4049
  Integrated electron density error = -0.000029233509
  iter     1 energy =  -38.5350010491 delta = 1.76773e-01
  Total integration points = 11317
  Integrated electron density error = -0.000000349202
  iter     2 energy =  -38.5388138684 delta = 6.29342e-03
  Total integration points = 11317
  Integrated electron density error = -0.000000198600
  iter     3 energy =  -38.5390912875 delta = 2.43702e-03
  Total integration points = 11317
  Integrated electron density error = -0.000000140018
  iter     4 energy =  -38.5391442891 delta = 1.03934e-03
  Total integration points = 24639
  Integrated electron density error = 0.000000184824
  iter     5 energy =  -38.5391565689 delta = 4.47449e-04
  Total integration points = 24639
  Integrated electron density error = 0.000000187839
  iter     6 energy =  -38.5391589167 delta = 2.15227e-04
  Total integration points = 24639
  Integrated electron density error = 0.000000188843
  iter     7 energy =  -38.5391593085 delta = 1.00689e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000044699
  iter     8 energy =  -38.5391581543 delta = 4.39798e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000044842
  iter     9 energy =  -38.5391581644 delta = 1.86727e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000044865
  iter    10 energy =  -38.5391581662 delta = 7.89875e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000044866
  iter    11 energy =  -38.5391580863 delta = 3.26599e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000044870
  iter    12 energy =  -38.5391580863 delta = 1.38551e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000044871
  iter    13 energy =  -38.5391580863 delta = 5.72856e-07

  exact = 2.000000
        = 2.005255

  total scf energy =  -38.5391580863

  SCF::compute: gradient accuracy = 2.4326360e-05

  Initializing ShellExtent
    nshell = 8
    ncell = 30690
    ave nsh/cell = 1.81831
    max nsh/cell = 8
  Total integration points = 46071
  Integrated electron density error = 0.000000045049
  Total Gradient:
       1   C  -0.0000000000   0.0000000001  -0.0054937166
       2   H   0.0000000000  -0.0020458875   0.0027468583
       3   H   0.0000000000   0.0020458875   0.0027468583

  Max Gradient     :   0.0054937166   0.0001000000  no
  Max Displacement :   0.0410439527   0.0001000000  no
  Gradient*Displace:   0.0004519117   0.0001000000  no

  taking step of size 0.065174

  UKS: changing atomic coordinates:
  Molecular formula: CH2
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     C [    0.0000000000     0.0000000000     0.0656405106]
       2     H [   -0.0000000000     1.0013828472     0.5130376774]
       3     H [   -0.0000000000    -1.0013828472     0.5130376774]
    }
  )
  Atomic Masses:
     12.00000    1.00783    1.00783

  SCF::compute: energy accuracy = 6.5055724e-08

  Initializing ShellExtent
    nshell = 8
    ncell = 31620
    ave nsh/cell = 1.76448
    max nsh/cell = 8
  nuclear repulsion energy =    6.0540011104

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.57109
  Minimum orthogonalization residual = 0.0374386
  Total integration points = 4049
  Integrated electron density error = -0.000044023414
  iter     1 energy =  -38.5390630044 delta = 1.75815e-01
  Total integration points = 11317
  Integrated electron density error = -0.000000272520
  iter     2 energy =  -38.5393967902 delta = 1.63747e-03
  Total integration points = 24639
  Integrated electron density error = 0.000000428050
  iter     3 energy =  -38.5394226424 delta = 6.92019e-04
  Total integration points = 24639
  Integrated electron density error = 0.000000430039
  iter     4 energy =  -38.5394274081 delta = 3.07971e-04
  Total integration points = 24639
  Integrated electron density error = 0.000000429913
  iter     5 energy =  -38.5394285506 delta = 1.41388e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000017698
  iter     6 energy =  -38.5394273086 delta = 7.11733e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000017795
  iter     7 energy =  -38.5394273494 delta = 3.38739e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000017833
  iter     8 energy =  -38.5394273560 delta = 1.48348e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000017837
  iter     9 energy =  -38.5394273572 delta = 6.26681e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000017839
  iter    10 energy =  -38.5394273574 delta = 2.79933e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000017844
  iter    11 energy =  -38.5394273412 delta = 1.13758e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000017847
  iter    12 energy =  -38.5394273412 delta = 4.63036e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000017848
  iter    13 energy =  -38.5394273412 delta = 1.81936e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000017848
  iter    14 energy =  -38.5394273412 delta = 7.60340e-08

  exact = 2.000000
        = 2.005789

  total scf energy =  -38.5394273412

  SCF::compute: gradient accuracy = 6.5055724e-06

  Initializing ShellExtent
    nshell = 8
    ncell = 31620
    ave nsh/cell = 1.76448
    max nsh/cell = 8
  Total integration points = 46071
  Integrated electron density error = 0.000000016105
  Total Gradient:
       1   C  -0.0000000000  -0.0000000000  -0.0011801586
       2   H   0.0000000000  -0.0003568264   0.0005900793
       3   H   0.0000000000   0.0003568264   0.0005900793

  Max Gradient     :   0.0011801586   0.0001000000  no
  Max Displacement :   0.0106415807   0.0001000000  no
  Gradient*Displace:   0.0000235696   0.0001000000  yes

  taking step of size 0.016685

  UKS: changing atomic coordinates:
  Molecular formula: CH2
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     C [    0.0000000000     0.0000000000     0.0712717930]
       2     H [   -0.0000000000     1.0048912460     0.5102220362]
       3     H [   -0.0000000000    -1.0048912460     0.5102220362]
    }
  )
  Atomic Masses:
     12.00000    1.00783    1.00783

  SCF::compute: energy accuracy = 1.2910910e-08

  Initializing ShellExtent
    nshell = 8
    ncell = 31620
    ave nsh/cell = 1.76369
    max nsh/cell = 8
  nuclear repulsion energy =    6.0541572867

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.56963
  Minimum orthogonalization residual = 0.0376617
  Total integration points = 4049
  Integrated electron density error = -0.000048236188
  iter     1 energy =  -38.5394072358 delta = 1.75608e-01
  Total integration points = 24639
  Integrated electron density error = 0.000000490534
  iter     2 energy =  -38.5394392760 delta = 4.31013e-04
  Total integration points = 24639
  Integrated electron density error = 0.000000492350
  iter     3 energy =  -38.5394410883 delta = 1.83293e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000007694
  iter     4 energy =  -38.5394398883 delta = 8.32737e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000007838
  iter     5 energy =  -38.5394399731 delta = 3.87398e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000007920
  iter     6 energy =  -38.5394399910 delta = 1.95605e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000007931
  iter     7 energy =  -38.5394399941 delta = 9.34824e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000007932
  iter     8 energy =  -38.5394399946 delta = 4.12410e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000007939
  iter     9 energy =  -38.5394399948 delta = 1.75151e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000007941
  iter    10 energy =  -38.5394399948 delta = 7.67281e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000007943
  iter    11 energy =  -38.5394399909 delta = 3.07882e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000007944
  iter    12 energy =  -38.5394399909 delta = 1.22293e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000007944
  iter    13 energy =  -38.5394399909 delta = 4.96653e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000007944
  iter    14 energy =  -38.5394399909 delta = 2.02481e-08

  exact = 2.000000
        = 2.005936

  total scf energy =  -38.5394399909

  SCF::compute: gradient accuracy = 1.2910910e-06

  Initializing ShellExtent
    nshell = 8
    ncell = 31620
    ave nsh/cell = 1.76369
    max nsh/cell = 8
  Total integration points = 46071
  Integrated electron density error = 0.000000007416
  Total Gradient:
       1   C  -0.0000000000   0.0000000000  -0.0000930948
       2   H   0.0000000000  -0.0000268380   0.0000465474
       3   H   0.0000000000   0.0000268380   0.0000465474

  Max Gradient     :   0.0000930948   0.0001000000  yes
  Max Displacement :   0.0009031237   0.0001000000  no
  Gradient*Displace:   0.0000001558   0.0001000000  yes

  taking step of size 0.001413

  UKS: changing atomic coordinates:
  Molecular formula: CH2
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     C [    0.0000000000     0.0000000000     0.0717497055]
       2     H [   -0.0000000000     1.0051839345     0.5099830799]
       3     H [   -0.0000000000    -1.0051839345     0.5099830799]
    }
  )
  Atomic Masses:
     12.00000    1.00783    1.00783

  SCF::compute: energy accuracy = 1.0025361e-09

  Initializing ShellExtent
    nshell = 8
    ncell = 31620
    ave nsh/cell = 1.76363
    max nsh/cell = 8
  nuclear repulsion energy =    6.0541781397

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.56951
  Minimum orthogonalization residual = 0.0376802
  Total integration points = 4049
  Integrated electron density error = -0.000048774468
  iter     1 energy =  -38.5394312624 delta = 1.75548e-01
  Total integration points = 46071
  Integrated electron density error = 0.000000006983
  iter     2 energy =  -38.5394400520 delta = 3.82015e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000007062
  iter     3 energy =  -38.5394400667 delta = 1.44437e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000007066
  iter     4 energy =  -38.5394400698 delta = 7.14765e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000007070
  iter     5 energy =  -38.5394400704 delta = 3.41876e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000007074
  iter     6 energy =  -38.5394400705 delta = 1.71973e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000007076
  iter     7 energy =  -38.5394400706 delta = 8.39817e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000007078
  iter     8 energy =  -38.5394400706 delta = 3.75838e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000007079
  iter     9 energy =  -38.5394400706 delta = 1.62174e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000007079
  iter    10 energy =  -38.5394400706 delta = 6.68884e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000007079
  iter    11 energy =  -38.5394400703 delta = 2.78365e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000007079
  iter    12 energy =  -38.5394400703 delta = 1.12718e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000007079
  iter    13 energy =  -38.5394400703 delta = 5.13916e-09
  Total integration points = 46071
  Integrated electron density error = 0.000000007079
  iter    14 energy =  -38.5394400703 delta = 2.17222e-09

  exact = 2.000000
        = 2.005949

  total scf energy =  -38.5394400703

  SCF::compute: gradient accuracy = 1.0025361e-07

  Initializing ShellExtent
    nshell = 8
    ncell = 31620
    ave nsh/cell = 1.76363
    max nsh/cell = 8
  Total integration points = 46071
  Integrated electron density error = 0.000000007067
  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0000018072
       2   H  -0.0000000000  -0.0000004991   0.0000009036
       3   H  -0.0000000000   0.0000004991   0.0000009036

  Max Gradient     :   0.0000018072   0.0001000000  yes
  Max Displacement :   0.0000177523   0.0001000000  yes
  Gradient*Displace:   0.0000000001   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -38.5394400703

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 9.739937e-10 (1.002536e-09) (computed)
      gradient_accuracy = 9.739937e-08 (1.002536e-07) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000     0.0717497055]
           2     H [   -0.0000000000     1.0051839345     0.5099830799]
           3     H [   -0.0000000000    -1.0051839345     0.5099830799]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.09656    1    2         C-H
        STRE       s2     1.09656    1    3         C-H
      Bends:
        BEND       b1   132.88817    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 19
      nshell = 8
      nprim  = 19
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.287015  3.293768  2.990197  0.003050
        2    H    0.143508  0.856492
        3    H    0.143508  0.856492

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Standard Density Functional: XALPHA
      Sum of Functionals:
        +1.0000000000000000
          XalphaFunctional: alpha =   0.70000000
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         36.18 39.90
  NAO:                         0.02  0.02
  calc:                       35.92 39.62
    compute gradient:          8.28  9.51
      nuc rep:                 0.00  0.00
      one electron gradient:   0.10  0.09
      overlap gradient:        0.02  0.03
      two electron gradient:   8.16  9.38
        grad:                  8.16  9.38
          integrate:           6.69  7.86
          two-body:            0.52  0.56
    vector:                   27.62 30.08
      density:                 0.04  0.05
      evals:                   0.14  0.12
      extrap:                  0.11  0.20
      fock:                   26.19 28.61
        integrate:            24.34 26.72
        start thread:          0.13  0.20
        stop thread:           0.00  0.01
  input:                       0.24  0.26
    vector:                    0.08  0.10
      density:                 0.01  0.01
      evals:                   0.00  0.01
      extrap:                  0.02  0.02
      fock:                    0.05  0.06
        start thread:          0.00  0.00
        stop thread:           0.01  0.00

  End Time: Sat Apr  6 14:02:20 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/input_uksch2.qci0000644001335200001440000000003510250460747022015 0ustar  cljanssusersmethod: generic
optimize: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/input_zapt2ch2.in0000644001335200001440000000023610250460747022110 0ustar  cljanssusers
multiplicity: 3
molecule:
   C  0.000   0.000  -0.100
   H  0.000   0.857   0.596
   H  0.000  -0.857   0.596

checkpoint: no

method: ZAPT2

basis: cc-pVDZ
mpqc-2.3.1/src/bin/mpqc/validate/ref/input_zapt2ch2.out0000644001335200001440000002201310250460747022306 0ustar  cljanssusers  Reading file /home/cljanss/mpqc-verify-tmp/mpqc.install.1/share/mpqc/2.2.3-snapshot/atominfo.kv.

                    MPQC: Massively Parallel Quantum Chemistry
                              Version 2.2.3-snapshot

  Machine:    x86_64-unknown-linux-gnu
  User:       cljanss@quad
  Start Time: Thu Dec 16 12:11:04 2004

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 4).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 4

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/mpqc-verify-tmp/mpqc.install.1/share/mpqc/2.2.3-snapshot/atominfo.kv.
  Molecule: setting point group to c2v
  Reading file /home/cljanss/mpqc-verify-tmp/mpqc.install.1/share/mpqc/2.2.3-snapshot/basis/cc-pvdz.kv.
      Reading file /home/cljanss/mpqc-verify-tmp/mpqc.install.1/share/mpqc/2.2.3-snapshot/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):      4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

                       565 integrals
      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
                       565 integrals
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
                       565 integrals
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
                       565 integrals
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
                       565 integrals
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
                       565 integrals
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
                       565 integrals
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
                       565 integrals
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
                       565 integrals
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
                       565 integrals
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(basis):     11     2     4     7
        Maximum orthogonalization residual = 3.72707
        Minimum orthogonalization residual = 0.0282842
        The number of electrons in the projected density = 7.98992

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]
  MBPT2: auto-freezing 1 core orbitals

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = input_zapt2ch2
    restart_file  = input_zapt2ch2.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v1)
  nproc = 1
  Memory available per node:      32000000 Bytes
  Total memory used per node:     92204 Bytes
  Memory required for one pass:   92204 Bytes
  Minimum memory required:        39212 Bytes
  Batch size:                     4
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
     1      0     24      11       5       2       2     21     1     0  

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    6.0605491858

                 31972 integrals
  iter     1 energy =  -38.8370139427 delta = 1.43418e-01
                 31972 integrals
  iter     2 energy =  -38.8997308562 delta = 2.31411e-02
                 31972 integrals
  iter     3 energy =  -38.9050016920 delta = 5.74975e-03
                 31972 integrals
  iter     4 energy =  -38.9057500413 delta = 2.14583e-03
                 31972 integrals
  iter     5 energy =  -38.9058788953 delta = 1.03690e-03
                 31972 integrals
  iter     6 energy =  -38.9058864144 delta = 3.00174e-04
                 31972 integrals
  iter     7 energy =  -38.9058868448 delta = 8.03892e-05
                 31972 integrals
  iter     8 energy =  -38.9058868822 delta = 2.39453e-05
                 31972 integrals
  iter     9 energy =  -38.9058868879 delta = 1.05527e-05
                 31972 integrals
  iter    10 energy =  -38.9058868884 delta = 3.14084e-06
                 31972 integrals
  iter    11 energy =  -38.9058868885 delta = 1.24688e-06
                 31972 integrals
  iter    12 energy =  -38.9058868885 delta = 5.68582e-07
                 31972 integrals
  iter    13 energy =  -38.9058868885 delta = 1.94855e-07
                 31972 integrals
  iter    14 energy =  -38.9058868885 delta = 8.28916e-08
                 31972 integrals
  iter    15 energy =  -38.9058868885 delta = 3.22617e-08
                 31972 integrals
  iter    16 energy =  -38.9058868885 delta = 1.29954e-08

  HOMO is     1  B1 =  -0.106383
  LUMO is     4  A1 =   0.208404

  total scf energy =  -38.9058868885
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 4356
  Number of shell quartets for which AO integrals
  were computed: 4356
  ROHF energy [au]:                   -38.905886888507
  OPT1 energy [au]:                   -39.009350129899
  OPT2 second order correction [au]:   -0.096728135904
  OPT2 energy [au]:                   -39.002615024411
  ZAPT2 correlation energy [au]:       -0.095256254911
  ZAPT2 energy [au]:                  -39.001143143418

  Value of the MolecularEnergy:  -39.0011431434

  MBPT2:
    Function Parameters:
      value_accuracy    = 4.984634e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000947116]
           2     H [   -0.0000000000     0.8570000000     0.5959052884]
           3     H [   -0.0000000000    -0.8570000000     0.5959052884]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 24
      nshell = 11
      nprim  = 24
      name = "cc-pVDZ"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 4.984634e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: CH2
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     C [    0.0000000000     0.0000000000    -0.1000947116]
             2     H [   -0.0000000000     0.8570000000     0.5959052884]
             3     H [   -0.0000000000    -0.8570000000     0.5959052884]
          }
        )
        Atomic Masses:
           12.00000    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 24
        nshell = 11
        nprim  = 24
        name = "cc-pVDZ"
      SCF Parameters:
        maxiter = 100
        density_reset_frequency = 10
        level_shift = 0.250000

      HSOSSCF Parameters:
        charge = 0
        ndocc = 3
        nsocc = 2
        docc = [ 2 0 0 1 ]
        socc = [ 1 0 1 0 ]


  The following keywords in "input_zapt2ch2.in" were ignored:
    mpqc:mole:total_charge

                              CPU Wall
mpqc:                        0.31 0.43
  calc:                      0.21 0.32
    4. quart. tr.:           0.00 0.00
      bcast0 socc_sum:       0.00 0.00
    RS loop:                 0.04 0.08
      2. quart. tr.:         0.00 0.00
      3. quart. tr.:         0.00 0.00
      PQ loop:               0.03 0.08
      bzerofast trans_int1:  0.00 0.00
      bzerofast trans_int2:  0.00 0.00
      sum int:               0.00 0.00
    collect:                 0.00 0.00
    compute ecorr:           0.00 0.00
      sum mo_int_do_so_vir:  0.00 0.00
    vector:                  0.14 0.21
      density:               0.01 0.00
      evals:                 0.01 0.01
      extrap:                0.01 0.01
      fock:                  0.08 0.15
        start thread:        0.01 0.06
        stop thread:         0.00 0.02
  input:                     0.10 0.11
    vector:                  0.03 0.03
      density:               0.00 0.00
      evals:                 0.00 0.00
      extrap:                0.01 0.01
      fock:                  0.02 0.02
        start thread:        0.00 0.00
        stop thread:         0.00 0.00

  End Time: Thu Dec 16 12:11:04 2004

mpqc-2.3.1/src/bin/mpqc/validate/ref/input_zapt2ch2.qci0000644001335200001440000000003510250460747022253 0ustar  cljanssusersmethod: generic
optimize: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2mem.in0000644001335200001440000000145710264574042021460 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = D2H
  angstroms = yes
  { atoms geometry } = {
     C [  0.0000   1.0094   0.0000 ]
     C [  0.0000  -1.0094   0.0000 ]
     H [  0.9174   1.6662   0.0000 ]
     H [ -0.9174  -1.6662   0.0000 ]
     H [  0.9174  -1.6662   0.0000 ]
     H [ -0.9174   1.6662   0.0000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  savestate = no
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    nfzc = 2
    nfzv = 2
    method = mp
    algorithm = memgrp
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2mem.out0000644001335200001440000002710210264574042021654 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@brio
  Start Time: Thu Jul  7 20:52:02 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 4).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 4

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /usr/local/mpqc/2.3.0-alpha/share/atominfo.kv.
  Reading file /usr/local/mpqc/2.3.0-alpha/share/basis/3-21g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             7     4     0     2     0     2     7     4
  Maximum orthogonalization residual = 3.24125
  Minimum orthogonalization residual = 0.0547209
  docc = [ 3 1 0 0 0 1 2 1 ]
  nbasis = 26

  Molecular formula C2H4

  MPQC options:
    matrixkit     = 
    filename      = mbpt_mp2mem
    restart_file  = mbpt_mp2mem.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      16000000 Bytes
  Static memory used per node:    15824 Bytes
  Total memory used per node:     361456 Bytes
  Memory required for one pass:   361456 Bytes
  Minimum memory required:        77536 Bytes
  Batch size:                     6
   npass  rest  nbasis  nshell  nfuncmax
    1      0     26       14       4  
   nocc   nvir   nfzc   nfzv
    8      18     2      2   

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =   26.3555332531

  integral intermediate storage = 159684 bytes
  integral cache = 15834700 bytes
                 21556 integrals
  iter     1 energy =  -76.8243749043 delta = 1.79716e-01
                 22939 integrals
  iter     2 energy =  -77.3365579427 delta = 6.02281e-02
                 21920 integrals
  iter     3 energy =  -77.3520793275 delta = 1.29418e-02
                 23332 integrals
  iter     4 energy =  -77.3534382711 delta = 3.38740e-03
                 22096 integrals
  iter     5 energy =  -77.3535159962 delta = 1.09708e-03
                 23565 integrals
  iter     6 energy =  -77.3535183440 delta = 1.78527e-04
                 23797 integrals
  iter     7 energy =  -77.3535183577 delta = 9.39277e-06
                 21928 integrals
  iter     8 energy =  -77.3535183571 delta = 2.70518e-06
                 24144 integrals
  iter     9 energy =  -77.3535183581 delta = 3.21725e-07
                 24269 integrals
  iter    10 energy =  -77.3535183581 delta = 1.52249e-08

  HOMO is     1 B1u =  -0.270241
  LUMO is     1 B3g =   0.056498

  total scf energy =  -77.3535183581

  Memory used for integral intermediates: 421420 Bytes
  Memory used for integral storage:       3804281 Bytes
  Size of global distributed array:       259584 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  0.000% complete (0 of 26)
    working on shell pair (  4   2), 11.538% complete (3 of 26)
    working on shell pair (  6   3), 23.077% complete (6 of 26)
    working on shell pair (  8   0), 34.615% complete (9 of 26)
    working on shell pair (  9   3), 46.154% complete (12 of 26)
    working on shell pair ( 10   5), 57.692% complete (15 of 26)
    working on shell pair ( 11   6), 69.231% complete (18 of 26)
    working on shell pair ( 12   6), 80.769% complete (21 of 26)
    working on shell pair ( 13   5), 92.308% complete (24 of 26)
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  0.000% complete (0 of 26)
    working on shell pair (  4   2), 11.538% complete (3 of 26)
    working on shell pair (  6   3), 23.077% complete (6 of 26)
    working on shell pair (  8   0), 34.615% complete (9 of 26)
    working on shell pair (  9   3), 46.154% complete (12 of 26)
    working on shell pair ( 10   5), 57.692% complete (15 of 26)
    working on shell pair ( 11   6), 69.231% complete (18 of 26)
    working on shell pair ( 12   6), 80.769% complete (21 of 26)
    working on shell pair ( 13   5), 92.308% complete (24 of 26)
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.22717887  1 B1u  1 B1u ->  1 B3g  1 B3g (+-+-)
     2   0.09715165  1 B1u  3  Ag ->  1 B3g  3 B2u (+-+-)
     3  -0.08412658  1 B1u  3  Ag ->  3 B2u  1 B3g (++++)
     4  -0.07309950  3  Ag  3  Ag ->  3 B2u  3 B2u (+-+-)
     5   0.05129496  1 B1u  3  Ag ->  1 B3g  4 B2u (+-+-)
     6  -0.04576683  1 B1u  3  Ag ->  4 B2u  1 B3g (++++)
     7  -0.03475816  3  Ag  3  Ag ->  4 B2u  3 B2u (+-+-)
     8   0.03251121  1 B1u  2  Ag ->  1 B3g  3 B2u (+-+-)
     9  -0.03019890  1 B1u  1 B1u ->  3 B2u  3 B2u (+-+-)
    10  -0.02875342  1 B1u  1 B1u ->  2 B3g  1 B3g (+-+-)

  RHF energy [au]:                    -77.353518358080
  MP2 correlation energy [au]:         -0.230277727096
  MP2 energy [au]:                    -77.583796085177

  D1(MP2)                =   0.04445817
  S2 matrix 1-norm       =   0.04445817
  S2 matrix inf-norm     =   0.04445817
  S2 diagnostic          =   0.01482911

  Largest S2 values (unique determinants):
     1   0.04445817    1 B1u ->    2 B1u
     2   0.02210447    3  Ag ->    6  Ag
     3   0.00701996    1 B1g ->    4 B1g
     4  -0.00630871    2  Ag ->    4  Ag
     5  -0.00451992    2 B2u ->    4 B2u
     6  -0.00391519    1 B1g ->    2 B1g
     7  -0.00384041    1 B3u ->    4 B3u
     8  -0.00340176    3  Ag ->    5  Ag
     9  -0.00274812    1 B1g ->    3 B1g
    10  -0.00236470    1 B3u ->    2 B3u

  D2(MP1) =   0.27372881

  CPHF: iter =  1 rms(P) = 0.0021886215 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0001693587 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000172992 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000011034 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000000632 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000000046 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   C   0.0000000000   0.0656454264   0.0000000000
       2   C  -0.0000000000  -0.0656454264   0.0000000000
       3   H   0.0044631899   0.0316602126   0.0000000000
       4   H  -0.0044631899  -0.0316602126   0.0000000000
       5   H   0.0044631899  -0.0316602126   0.0000000000
       6   H  -0.0044631899   0.0316602126   0.0000000000

  Value of the MolecularEnergy:  -77.5837960852


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0656454264
      3    0.0000000000
      4   -0.0000000000
      5   -0.0656454264
      6    0.0000000000
      7    0.0044631899
      8    0.0316602126
      9    0.0000000000
     10   -0.0044631899
     11   -0.0316602126
     12    0.0000000000
     13    0.0044631899
     14   -0.0316602126
     15    0.0000000000
     16   -0.0044631899
     17    0.0316602126
     18    0.0000000000

  MBPT2:
    Function Parameters:
      value_accuracy    = 5.782630e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: C2H4
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [   -0.0000000000     1.0094000000     0.0000000000]
           2     C [   -0.0000000000    -1.0094000000     0.0000000000]
           3     H [    0.9174000000     1.6662000000     0.0000000000]
           4     H [   -0.9174000000    -1.6662000000     0.0000000000]
           5     H [    0.9174000000    -1.6662000000     0.0000000000]
           6     H [   -0.9174000000     1.6662000000     0.0000000000]
        }
      )
      Atomic Masses:
         12.00000   12.00000    1.00783    1.00783    1.00783
          1.00783

    Electronic basis:
      GaussianBasisSet:
        nbasis = 26
        nshell = 14
        nprim  = 24
        name = "3-21G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 5.782630e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: C2H4
        molecule: (
          symmetry = d2h
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     C [   -0.0000000000     1.0094000000     0.0000000000]
             2     C [   -0.0000000000    -1.0094000000     0.0000000000]
             3     H [    0.9174000000     1.6662000000     0.0000000000]
             4     H [   -0.9174000000    -1.6662000000     0.0000000000]
             5     H [    0.9174000000    -1.6662000000     0.0000000000]
             6     H [   -0.9174000000     1.6662000000     0.0000000000]
          }
        )
        Atomic Masses:
           12.00000   12.00000    1.00783    1.00783    1.00783
            1.00783

      Electronic basis:
        GaussianBasisSet:
          nbasis = 26
          nshell = 14
          nprim  = 24
          name = "3-21G"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0.0000000000
        ndocc = 8
        docc = [ 3 1 0 0 0 1 2 1 ]


                                        CPU Wall
mpqc:                                  1.07 1.08
  calc:                                0.99 1.00
    mp2-mem:                           0.99 1.00
      Laj:                             0.03 0.03
        make_gmat for Laj:             0.02 0.02
          gmat:                        0.02 0.02
      Pab and Wab:                     0.00 0.00
      Pkj and Wkj:                     0.02 0.02
        make_gmat for Wkj:             0.01 0.01
          gmat:                        0.01 0.01
      cphf:                            0.07 0.07
        gmat:                          0.06 0.06
      hcore contrib.:                  0.02 0.02
      mp2 passes:                      0.43 0.43
        1. q.b.t.:                     0.00 0.00
        2. q.b.t.:                     0.00 0.00
        3. q.t.:                       0.00 0.01
        3.qbt+4.qbt+non-sep contrib.:  0.25 0.25
        4. q.t.:                       0.01 0.00
        Pab and Wab:                   0.00 0.00
        Pkj and Wkj:                   0.00 0.00
        Waj and Laj:                   0.00 0.00
        compute ecorr:                 0.00 0.00
        divide (ia|jb)'s:              0.00 0.00
        erep+1.qt+2.qt:                0.15 0.15
      overlap contrib.:                0.00 0.01
      sep 2PDM contrib.:               0.17 0.17
      vector:                          0.17 0.17
        density:                       0.01 0.01
        evals:                         0.01 0.01
        extrap:                        0.01 0.01
        fock:                          0.12 0.12
          accum:                       0.00 0.00
          ao_gmat:                     0.06 0.06
            start thread:              0.02 0.02
            stop thread:               0.04 0.04
          init pmax:                   0.00 0.00
          local data:                  0.00 0.00
          setup:                       0.02 0.03
          sum:                         0.00 0.00
          symm:                        0.03 0.03
  input:                               0.07 0.08

  End Time: Thu Jul  7 20:52:03 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2mem.qci0000644001335200001440000000003210264574042021612 0ustar  cljanssusersmethod: mp2
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2mem_auto.in0000644001335200001440000000146110250460747022504 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = D2H
  angstroms = yes
  { atoms geometry } = {
     C [  0.0000   1.0094   0.0000 ]
     C [  0.0000  -1.0094   0.0000 ]
     H [  0.9174   1.6662   0.0000 ]
     H [ -0.9174  -1.6662   0.0000 ]
     H [  0.9174  -1.6662   0.0000 ]
     H [ -0.9174   1.6662   0.0000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  savestate = no
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    nfzc = auto
    nfzv = 2
    method = mp
    algorithm = memgrp
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2mem_auto.out0000644001335200001440000001757210250460747022717 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:02:20 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/3-21g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(SO):             7     4     0     2     0     2     7     4
  Maximum orthogonalization residual = 3.24125
  Minimum orthogonalization residual = 0.0547209
  docc = [ 3 1 0 0 0 1 2 1 ]
  nbasis = 26
  MBPT2: auto-freezing 2 core orbitals

  Molecular formula C2H4

  MPQC options:
    matrixkit     = 
    filename      = mbpt_mp2mem_auto
    restart_file  = mbpt_mp2mem_auto.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      16000000 Bytes
  Static memory used per node:    7072 Bytes
  Total memory used per node:     312768 Bytes
  Memory required for one pass:   312768 Bytes
  Minimum memory required:        62128 Bytes
  Batch size:                     6
   npass  rest  nbasis  nshell  nfuncmax
    1      0     26       14       4  
   nocc   nvir   nfzc   nfzv
    8      18     2      2   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 80610 bytes
  integral cache = 15913774 bytes
  nuclear repulsion energy =   26.3555332531

                 21556 integrals
  iter     1 energy =  -76.8243749043 delta = 1.79716e-01
                 22939 integrals
  iter     2 energy =  -77.3365579427 delta = 6.02281e-02
                 21920 integrals
  iter     3 energy =  -77.3520793275 delta = 1.29418e-02
                 23332 integrals
  iter     4 energy =  -77.3534382711 delta = 3.38740e-03
                 22096 integrals
  iter     5 energy =  -77.3535159962 delta = 1.09708e-03
                 23565 integrals
  iter     6 energy =  -77.3535183440 delta = 1.78527e-04
                 23797 integrals
  iter     7 energy =  -77.3535183577 delta = 9.39277e-06
                 21928 integrals
  iter     8 energy =  -77.3535183571 delta = 2.70518e-06
                 24144 integrals
  iter     9 energy =  -77.3535183581 delta = 3.21725e-07
                 24269 integrals
  iter    10 energy =  -77.3535183581 delta = 1.52249e-08

  HOMO is     1 B1u =  -0.270241
  LUMO is     1 B3g =   0.056498

  total scf energy =  -77.3535183581

  Memory used for integral intermediates: 80610 Bytes
  Memory used for integral storage:       7810383 Bytes
  Size of global distributed array:       259584 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  1.9% complete
    working on shell pair (  4   0), 11.5% complete
    working on shell pair (  5   5), 21.2% complete
    working on shell pair (  7   2), 30.8% complete
    working on shell pair (  8   4), 40.4% complete
    working on shell pair (  9   5), 50.0% complete
    working on shell pair ( 10   5), 59.6% complete
    working on shell pair ( 11   4), 69.2% complete
    working on shell pair ( 12   2), 78.8% complete
    working on shell pair ( 12  12), 88.5% complete
    working on shell pair ( 13   9), 98.1% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.

  Largest first order coefficients (unique):
     1  -0.22717887  1 B1u  1 B1u ->  1 B3g  1 B3g (+-+-)
     2   0.09715165  1 B1u  3  Ag ->  1 B3g  3 B2u (+-+-)
     3  -0.08412658  1 B1u  3  Ag ->  3 B2u  1 B3g (++++)
     4  -0.07309950  3  Ag  3  Ag ->  3 B2u  3 B2u (+-+-)
     5   0.05129496  1 B1u  3  Ag ->  1 B3g  4 B2u (+-+-)
     6  -0.04576683  1 B1u  3  Ag ->  4 B2u  1 B3g (++++)
     7  -0.03475816  3  Ag  3  Ag ->  4 B2u  3 B2u (+-+-)
     8   0.03251121  1 B1u  2  Ag ->  1 B3g  3 B2u (+-+-)
     9  -0.03019890  1 B1u  1 B1u ->  3 B2u  3 B2u (+-+-)
    10  -0.02875342  1 B1u  1 B1u ->  2 B3g  1 B3g (+-+-)

  RHF energy [au]:                    -77.353518358080
  MP2 correlation energy [au]:         -0.230277727096
  MP2 energy [au]:                    -77.583796085177

  Value of the MolecularEnergy:  -77.5837960852

  MBPT2:
    Function Parameters:
      value_accuracy    = 5.782629e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: C2H4
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [   -0.0000000000     1.0094000000     0.0000000000]
           2     C [   -0.0000000000    -1.0094000000     0.0000000000]
           3     H [    0.9174000000     1.6662000000     0.0000000000]
           4     H [   -0.9174000000    -1.6662000000     0.0000000000]
           5     H [    0.9174000000    -1.6662000000     0.0000000000]
           6     H [   -0.9174000000     1.6662000000     0.0000000000]
        }
      )
      Atomic Masses:
         12.00000   12.00000    1.00783    1.00783    1.00783
          1.00783

    GaussianBasisSet:
      nbasis = 26
      nshell = 14
      nprim  = 24
      name = "3-21G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 5.782629e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: C2H4
        molecule: (
          symmetry = d2h
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     C [   -0.0000000000     1.0094000000     0.0000000000]
             2     C [   -0.0000000000    -1.0094000000     0.0000000000]
             3     H [    0.9174000000     1.6662000000     0.0000000000]
             4     H [   -0.9174000000    -1.6662000000     0.0000000000]
             5     H [    0.9174000000    -1.6662000000     0.0000000000]
             6     H [   -0.9174000000     1.6662000000     0.0000000000]
          }
        )
        Atomic Masses:
           12.00000   12.00000    1.00783    1.00783    1.00783
            1.00783

      GaussianBasisSet:
        nbasis = 26
        nshell = 14
        nprim  = 24
        name = "3-21G"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 8
        docc = [ 3 1 0 0 0 1 2 1 ]


                            CPU Wall
mpqc:                      0.53 0.52
  calc:                    0.41 0.40
    mp2-mem:               0.41 0.40
      mp2 passes:          0.15 0.16
        3. q.t.:           0.00 0.01
        4. q.t.:           0.01 0.00
        compute ecorr:     0.00 0.00
        divide (ia|jb)'s:  0.00 0.00
        erep+1.qt+2.qt:    0.14 0.15
      vector:              0.23 0.21
        density:           0.00 0.00
        evals:             0.02 0.01
        extrap:            0.02 0.02
        fock:              0.18 0.17
          accum:           0.00 0.00
          ao_gmat:         0.06 0.05
            start thread:  0.06 0.04
            stop thread:   0.00 0.00
          init pmax:       0.00 0.00
          local data:      0.00 0.00
          setup:           0.06 0.05
          sum:             0.00 0.00
          symm:            0.06 0.06
  input:                   0.12 0.12

  End Time: Sat Apr  6 14:02:21 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2mem_auto.qci0000644001335200001440000000003110250460747022642 0ustar  cljanssusersmethod: mp2
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2mem_c1.in0000644001335200001440000000145510250460747022042 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = C1
  angstroms = yes
  { atoms geometry } = {
     C [  0.0000   1.0094   0.0000 ]
     C [  0.0000  -1.0094   0.0000 ]
     H [  0.9174   1.6662   0.0000 ]
     H [ -0.9174  -1.6662   0.0000 ]
     H [  0.9174  -1.6662   0.0000 ]
     H [ -0.9174   1.6662   0.0000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  savestate = no
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    nfzc = 2
    nfzv = 2
    method = mp
    algorithm = memgrp
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2mem_c1.out0000644001335200001440000001740710250460747022247 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:02:21 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/3-21g.kv.

  CLSCF::init: total charge = 0

  docc = [ 8 ]
  nbasis = 26
  Using symmetric orthogonalization.
  n(SO):            26
  Maximum orthogonalization residual = 3.24125
  Minimum orthogonalization residual = 0.0547209

  Molecular formula C2H4

  MPQC options:
    matrixkit     = 
    filename      = mbpt_mp2mem_c1
    restart_file  = mbpt_mp2mem_c1.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      16000000 Bytes
  Static memory used per node:    7072 Bytes
  Total memory used per node:     312768 Bytes
  Memory required for one pass:   312768 Bytes
  Minimum memory required:        62128 Bytes
  Batch size:                     6
   npass  rest  nbasis  nshell  nfuncmax
    1      0     26       14       4  
   nocc   nvir   nfzc   nfzv
    8      18     2      2   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 80610 bytes
  integral cache = 15913774 bytes
  Starting from core Hamiltonian guess

  nuclear repulsion energy =   26.3555332531

                 61057 integrals
  iter     1 energy =  -76.8243749043 delta = 1.77396e-01
                 66337 integrals
  iter     2 energy =  -77.3365579427 delta = 5.69443e-02
                 62609 integrals
  iter     3 energy =  -77.3520772083 delta = 1.27166e-02
                 67887 integrals
  iter     4 energy =  -77.3534395329 delta = 3.19455e-03
                 63205 integrals
  iter     5 energy =  -77.3535158814 delta = 1.03562e-03
                 68701 integrals
  iter     6 energy =  -77.3535183434 delta = 1.73734e-04
                 69495 integrals
  iter     7 energy =  -77.3535183577 delta = 9.13071e-06
                 62657 integrals
  iter     8 energy =  -77.3535183571 delta = 2.52041e-06
                 70849 integrals
  iter     9 energy =  -77.3535183581 delta = 3.19413e-07
                 71315 integrals
  iter    10 energy =  -77.3535183581 delta = 1.33754e-08

  HOMO is     8   A =  -0.270241
  LUMO is     9   A =   0.056498

  total scf energy =  -77.3535183581

  Memory used for integral intermediates: 80610 Bytes
  Memory used for integral storage:       7810383 Bytes
  Size of global distributed array:       259584 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  1.9% complete
    working on shell pair (  4   0), 11.5% complete
    working on shell pair (  5   5), 21.2% complete
    working on shell pair (  7   2), 30.8% complete
    working on shell pair (  8   4), 40.4% complete
    working on shell pair (  9   5), 50.0% complete
    working on shell pair ( 10   5), 59.6% complete
    working on shell pair ( 11   4), 69.2% complete
    working on shell pair ( 12   2), 78.8% complete
    working on shell pair ( 12  12), 88.5% complete
    working on shell pair ( 13   9), 98.1% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.

  Largest first order coefficients (unique):
     1  -0.22717887  8   A  8   A ->  9   A  9   A (+-+-)
     2   0.09715165  8   A  7   A ->  9   A 10   A (+-+-)
     3  -0.08412658  8   A  7   A -> 10   A  9   A (++++)
     4  -0.07309950  7   A  7   A -> 10   A 10   A (+-+-)
     5   0.05129496  8   A  7   A ->  9   A 13   A (+-+-)
     6  -0.04576683  8   A  7   A -> 13   A  9   A (++++)
     7  -0.03475816  7   A  7   A -> 13   A 10   A (+-+-)
     8  -0.03251121  8   A  3   A ->  9   A 10   A (+-+-)
     9  -0.03019890  8   A  8   A -> 10   A 10   A (+-+-)
    10   0.02875342  8   A  8   A -> 18   A  9   A (+-+-)

  RHF energy [au]:                    -77.353518358080
  MP2 correlation energy [au]:         -0.230277727162
  MP2 energy [au]:                    -77.583796085242

  Value of the MolecularEnergy:  -77.5837960852

  MBPT2:
    Function Parameters:
      value_accuracy    = 5.261017e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: C2H4
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     1.0094000000     0.0000000000]
           2     C [    0.0000000000    -1.0094000000     0.0000000000]
           3     H [    0.9174000000     1.6662000000     0.0000000000]
           4     H [   -0.9174000000    -1.6662000000     0.0000000000]
           5     H [    0.9174000000    -1.6662000000     0.0000000000]
           6     H [   -0.9174000000     1.6662000000     0.0000000000]
        }
      )
      Atomic Masses:
         12.00000   12.00000    1.00783    1.00783    1.00783
          1.00783

    GaussianBasisSet:
      nbasis = 26
      nshell = 14
      nprim  = 24
      name = "3-21G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 5.261017e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: C2H4
        molecule: (
          symmetry = c1
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     C [    0.0000000000     1.0094000000     0.0000000000]
             2     C [    0.0000000000    -1.0094000000     0.0000000000]
             3     H [    0.9174000000     1.6662000000     0.0000000000]
             4     H [   -0.9174000000    -1.6662000000     0.0000000000]
             5     H [    0.9174000000    -1.6662000000     0.0000000000]
             6     H [   -0.9174000000     1.6662000000     0.0000000000]
          }
        )
        Atomic Masses:
           12.00000   12.00000    1.00783    1.00783    1.00783
            1.00783

      GaussianBasisSet:
        nbasis = 26
        nshell = 14
        nprim  = 24
        name = "3-21G"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 8
        docc = [ 8 ]


                            CPU Wall
mpqc:                      0.48 0.48
  calc:                    0.37 0.37
    mp2-mem:               0.36 0.37
      mp2 passes:          0.16 0.16
        3. q.t.:           0.01 0.01
        4. q.t.:           0.01 0.00
        compute ecorr:     0.00 0.00
        divide (ia|jb)'s:  0.00 0.00
        erep+1.qt+2.qt:    0.14 0.15
      vector:              0.18 0.19
        density:           0.00 0.00
        evals:             0.03 0.01
        extrap:            0.01 0.01
        fock:              0.13 0.14
          accum:           0.00 0.00
          ao_gmat:         0.12 0.13
            start thread:  0.12 0.12
            stop thread:   0.00 0.01
          init pmax:       0.00 0.00
          local data:      0.00 0.00
          setup:           0.01 0.00
          sum:             0.00 0.00
          symm:            0.00 0.00
  input:                   0.10 0.10

  End Time: Sat Apr  6 14:02:22 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2mem_c1.qci0000644001335200001440000000003110250460747022175 0ustar  cljanssusersmethod: mp2
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2mem_dyn.in0000644001335200001440000000147710264574042022334 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = D2H
  angstroms = yes
  { atoms geometry } = {
     C [  0.0000   1.0094   0.0000 ]
     C [  0.0000  -1.0094   0.0000 ]
     H [  0.9174   1.6662   0.0000 ]
     H [ -0.9174  -1.6662   0.0000 ]
     H [  0.9174  -1.6662   0.0000 ]
     H [ -0.9174   1.6662   0.0000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  savestate = no
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    nfzc = 2
    nfzv = 2
    method = mp
    algorithm = memgrp
    dynamic = 1
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2mem_dyn.out0000644001335200001440000002740310264574042022532 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@brio
  Start Time: Thu Jul  7 20:51:08 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using ProcThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /usr/local/mpqc/2.3.0-alpha/share/atominfo.kv.
  Reading file /usr/local/mpqc/2.3.0-alpha/share/basis/3-21g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             7     4     0     2     0     2     7     4
  Maximum orthogonalization residual = 3.24125
  Minimum orthogonalization residual = 0.0547209
  docc = [ 3 1 0 0 0 1 2 1 ]
  nbasis = 26

  Molecular formula C2H4

  MPQC options:
    matrixkit     = 
    filename      = mbpt_mp2mem_dyn
    restart_file  = mbpt_mp2mem_dyn.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      16000000 Bytes
  Static memory used per node:    15824 Bytes
  Total memory used per node:     301552 Bytes
  Memory required for one pass:   301552 Bytes
  Minimum memory required:        67552 Bytes
  Batch size:                     6
  Using dynamic load balancing.
   npass  rest  nbasis  nshell  nfuncmax
    1      0     26       14       4  
   nocc   nvir   nfzc   nfzv
    8      18     2      2   

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =   26.3555332531

  integral intermediate storage = 39921 bytes
  integral cache = 15954463 bytes
                 21556 integrals
  iter     1 energy =  -76.8243749043 delta = 1.79716e-01
                 22939 integrals
  iter     2 energy =  -77.3365579427 delta = 6.02281e-02
                 21920 integrals
  iter     3 energy =  -77.3520793275 delta = 1.29418e-02
                 23332 integrals
  iter     4 energy =  -77.3534382711 delta = 3.38740e-03
                 22096 integrals
  iter     5 energy =  -77.3535159962 delta = 1.09708e-03
                 23565 integrals
  iter     6 energy =  -77.3535183440 delta = 1.78527e-04
                 23797 integrals
  iter     7 energy =  -77.3535183577 delta = 9.39277e-06
                 21928 integrals
  iter     8 energy =  -77.3535183571 delta = 2.70518e-06
                 24144 integrals
  iter     9 energy =  -77.3535183581 delta = 3.21725e-07
                 24269 integrals
  iter    10 energy =  -77.3535183581 delta = 1.52249e-08

  HOMO is     1 B1u =  -0.270241
  LUMO is     1 B3g =   0.056498

  total scf energy =  -77.3535183581

  Memory used for integral intermediates: 105355 Bytes
  Memory used for integral storage:       15593093 Bytes
  Size of global distributed array:       259584 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  0.000% complete (0 of 105)
    working on shell pair (  4   1), 10.476% complete (11 of 105)
    working on shell pair (  6   1), 20.952% complete (22 of 105)
    working on shell pair (  7   5), 31.429% complete (33 of 105)
    working on shell pair (  8   8), 41.905% complete (44 of 105)
    working on shell pair ( 10   0), 52.381% complete (55 of 105)
    working on shell pair ( 11   0), 62.857% complete (66 of 105)
    working on shell pair ( 11  11), 73.333% complete (77 of 105)
    working on shell pair ( 12  10), 83.810% complete (88 of 105)
    working on shell pair ( 13   8), 94.286% complete (99 of 105)
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  0.000% complete (0 of 105)
    working on shell pair (  4   1), 10.476% complete (11 of 105)
    working on shell pair (  6   1), 20.952% complete (22 of 105)
    working on shell pair (  7   5), 31.429% complete (33 of 105)
    working on shell pair (  8   8), 41.905% complete (44 of 105)
    working on shell pair ( 10   0), 52.381% complete (55 of 105)
    working on shell pair ( 11   0), 62.857% complete (66 of 105)
    working on shell pair ( 11  11), 73.333% complete (77 of 105)
    working on shell pair ( 12  10), 83.810% complete (88 of 105)
    working on shell pair ( 13   8), 94.286% complete (99 of 105)
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.22717887  1 B1u  1 B1u ->  1 B3g  1 B3g (+-+-)
     2   0.09715165  1 B1u  3  Ag ->  1 B3g  3 B2u (+-+-)
     3  -0.08412658  1 B1u  3  Ag ->  3 B2u  1 B3g (++++)
     4  -0.07309950  3  Ag  3  Ag ->  3 B2u  3 B2u (+-+-)
     5   0.05129496  1 B1u  3  Ag ->  1 B3g  4 B2u (+-+-)
     6  -0.04576683  1 B1u  3  Ag ->  4 B2u  1 B3g (++++)
     7  -0.03475816  3  Ag  3  Ag ->  4 B2u  3 B2u (+-+-)
     8   0.03251121  1 B1u  2  Ag ->  1 B3g  3 B2u (+-+-)
     9  -0.03019890  1 B1u  1 B1u ->  3 B2u  3 B2u (+-+-)
    10  -0.02875342  1 B1u  1 B1u ->  2 B3g  1 B3g (+-+-)

  RHF energy [au]:                    -77.353518358080
  MP2 correlation energy [au]:         -0.230277727096
  MP2 energy [au]:                    -77.583796085177

  D1(MP2)                =   0.04445817
  S2 matrix 1-norm       =   0.04445817
  S2 matrix inf-norm     =   0.04445817
  S2 diagnostic          =   0.01482911

  Largest S2 values (unique determinants):
     1   0.04445817    1 B1u ->    2 B1u
     2   0.02210447    3  Ag ->    6  Ag
     3   0.00701996    1 B1g ->    4 B1g
     4  -0.00630871    2  Ag ->    4  Ag
     5  -0.00451992    2 B2u ->    4 B2u
     6  -0.00391519    1 B1g ->    2 B1g
     7  -0.00384041    1 B3u ->    4 B3u
     8  -0.00340176    3  Ag ->    5  Ag
     9  -0.00274812    1 B1g ->    3 B1g
    10  -0.00236470    1 B3u ->    2 B3u

  D2(MP1) =   0.27372881

  CPHF: iter =  1 rms(P) = 0.0021886215 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0001693587 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000172992 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000011034 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000000632 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000000046 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   C   0.0000000000   0.0656454264   0.0000000000
       2   C  -0.0000000000  -0.0656454264   0.0000000000
       3   H   0.0044631899   0.0316602126   0.0000000000
       4   H  -0.0044631899  -0.0316602126   0.0000000000
       5   H   0.0044631899  -0.0316602126   0.0000000000
       6   H  -0.0044631899   0.0316602126   0.0000000000

  Value of the MolecularEnergy:  -77.5837960852


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0656454264
      3    0.0000000000
      4   -0.0000000000
      5   -0.0656454264
      6    0.0000000000
      7    0.0044631899
      8    0.0316602126
      9    0.0000000000
     10   -0.0044631899
     11   -0.0316602126
     12    0.0000000000
     13    0.0044631899
     14   -0.0316602126
     15    0.0000000000
     16   -0.0044631899
     17    0.0316602126
     18    0.0000000000

  MBPT2:
    Function Parameters:
      value_accuracy    = 5.782633e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: C2H4
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [   -0.0000000000     1.0094000000     0.0000000000]
           2     C [   -0.0000000000    -1.0094000000     0.0000000000]
           3     H [    0.9174000000     1.6662000000     0.0000000000]
           4     H [   -0.9174000000    -1.6662000000     0.0000000000]
           5     H [    0.9174000000    -1.6662000000     0.0000000000]
           6     H [   -0.9174000000     1.6662000000     0.0000000000]
        }
      )
      Atomic Masses:
         12.00000   12.00000    1.00783    1.00783    1.00783
          1.00783

    Electronic basis:
      GaussianBasisSet:
        nbasis = 26
        nshell = 14
        nprim  = 24
        name = "3-21G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 5.782633e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: C2H4
        molecule: (
          symmetry = d2h
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     C [   -0.0000000000     1.0094000000     0.0000000000]
             2     C [   -0.0000000000    -1.0094000000     0.0000000000]
             3     H [    0.9174000000     1.6662000000     0.0000000000]
             4     H [   -0.9174000000    -1.6662000000     0.0000000000]
             5     H [    0.9174000000    -1.6662000000     0.0000000000]
             6     H [   -0.9174000000     1.6662000000     0.0000000000]
          }
        )
        Atomic Masses:
           12.00000   12.00000    1.00783    1.00783    1.00783
            1.00783

      Electronic basis:
        GaussianBasisSet:
          nbasis = 26
          nshell = 14
          nprim  = 24
          name = "3-21G"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0.0000000000
        ndocc = 8
        docc = [ 3 1 0 0 0 1 2 1 ]


                                        CPU Wall
mpqc:                                  0.97 0.97
  calc:                                0.90 0.90
    mp2-mem:                           0.90 0.90
      Laj:                             0.03 0.03
        make_gmat for Laj:             0.02 0.02
          gmat:                        0.02 0.02
      Pab and Wab:                     0.00 0.00
      Pkj and Wkj:                     0.01 0.01
        make_gmat for Wkj:             0.01 0.01
          gmat:                        0.01 0.01
      cphf:                            0.06 0.06
        gmat:                          0.05 0.06
      hcore contrib.:                  0.02 0.02
      mp2 passes:                      0.43 0.43
        1. q.b.t.:                     0.00 0.00
        2. q.b.t.:                     0.00 0.00
        3. q.t.:                       0.01 0.01
        3.qbt+4.qbt+non-sep contrib.:  0.25 0.25
        4. q.t.:                       0.01 0.01
        Pab and Wab:                   0.00 0.00
        Pkj and Wkj:                   0.00 0.00
        Waj and Laj:                   0.00 0.00
        compute ecorr:                 0.00 0.00
        divide (ia|jb)'s:              0.00 0.00
        erep+1.qt+2.qt:                0.15 0.15
      overlap contrib.:                0.01 0.00
      sep 2PDM contrib.:               0.17 0.17
      vector:                          0.14 0.14
        density:                       0.00 0.00
        evals:                         0.01 0.01
        extrap:                        0.01 0.01
        fock:                          0.11 0.11
          accum:                       0.00 0.00
          ao_gmat:                     0.05 0.06
            start thread:              0.05 0.06
            stop thread:               0.00 0.00
          init pmax:                   0.00 0.00
          local data:                  0.00 0.00
          setup:                       0.02 0.02
          sum:                         0.00 0.00
          symm:                        0.03 0.03
  input:                               0.07 0.07

  End Time: Thu Jul  7 20:51:09 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2mem_dyn.qci0000644001335200001440000000003210264574042022464 0ustar  cljanssusersmethod: mp2
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2mem_mp.in0000644001335200001440000000145410250460747022152 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = D2H
  angstroms = yes
  { atoms geometry } = {
     C [  0.0000   1.0094   0.0000 ]
     C [  0.0000  -1.0094   0.0000 ]
     H [  0.9174   1.6662   0.0000 ]
     H [ -0.9174  -1.6662   0.0000 ]
     H [  0.9174  -1.6662   0.0000 ]
     H [ -0.9174   1.6662   0.0000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  savestate = no
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 100000
    nfzc = 2
    nfzv = 2
    method = mp
    algorithm = memgrp
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2mem_mp.out0000644001335200001440000003002610250460747022350 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:02:22 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/3-21g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(SO):             7     4     0     2     0     2     7     4
  Maximum orthogonalization residual = 3.24125
  Minimum orthogonalization residual = 0.0547209
  docc = [ 3 1 0 0 0 1 2 1 ]
  nbasis = 26

  Molecular formula C2H4

  MPQC options:
    matrixkit     = 
    filename      = mbpt_mp2mem_mp
    restart_file  = mbpt_mp2mem_mp.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      100000 Bytes
  Static memory used per node:    7072 Bytes
  Total memory used per node:     62128 Bytes
  Memory required for one pass:   312768 Bytes
  Minimum memory required:        62128 Bytes
  Batch size:                     1
   npass  rest  nbasis  nshell  nfuncmax
    6      0     26       14       4  
   nocc   nvir   nfzc   nfzv
    8      18     2      2   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 80610 bytes
  integral cache = 15913774 bytes
  nuclear repulsion energy =   26.3555332531

                 21556 integrals
  iter     1 energy =  -76.8243749043 delta = 1.79716e-01
                 22939 integrals
  iter     2 energy =  -77.3365579427 delta = 6.02281e-02
                 21920 integrals
  iter     3 energy =  -77.3520793275 delta = 1.29418e-02
                 23332 integrals
  iter     4 energy =  -77.3534382711 delta = 3.38740e-03
                 22096 integrals
  iter     5 energy =  -77.3535159962 delta = 1.09708e-03
                 23565 integrals
  iter     6 energy =  -77.3535183440 delta = 1.78527e-04
                 23797 integrals
  iter     7 energy =  -77.3535183577 delta = 9.39277e-06
                 21928 integrals
  iter     8 energy =  -77.3535183571 delta = 2.70518e-06
                 24144 integrals
  iter     9 energy =  -77.3535183581 delta = 3.21725e-07
                 24269 integrals
  iter    10 energy =  -77.3535183581 delta = 1.52249e-08

  HOMO is     1 B1u =  -0.270241
  LUMO is     1 B3g =   0.056498

  total scf energy =  -77.3535183581

  Memory used for integral intermediates: 80610 Bytes
  Memory used for integral storage:       0 Bytes
  Size of global distributed array:       43264 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  1.9% complete
    working on shell pair (  4   0), 11.5% complete
    working on shell pair (  5   5), 21.2% complete
    working on shell pair (  7   2), 30.8% complete
    working on shell pair (  8   4), 40.4% complete
    working on shell pair (  9   5), 50.0% complete
    working on shell pair ( 10   5), 59.6% complete
    working on shell pair ( 11   4), 69.2% complete
    working on shell pair ( 12   2), 78.8% complete
    working on shell pair ( 12  12), 88.5% complete
    working on shell pair ( 13   9), 98.1% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Partial correlation energy for pass 0:
    restart_ecorr          =  -0.01688000487494
    restart_orbital_memgrp = 1
  Beginning pass 2
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  1.9% complete
    working on shell pair (  4   0), 11.5% complete
    working on shell pair (  5   5), 21.2% complete
    working on shell pair (  7   2), 30.8% complete
    working on shell pair (  8   4), 40.4% complete
    working on shell pair (  9   5), 50.0% complete
    working on shell pair ( 10   5), 59.6% complete
    working on shell pair ( 11   4), 69.2% complete
    working on shell pair ( 12   2), 78.8% complete
    working on shell pair ( 12  12), 88.5% complete
    working on shell pair ( 13   9), 98.1% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Partial correlation energy for pass 1:
    restart_ecorr          =  -0.03532151540345
    restart_orbital_memgrp = 2
  Beginning pass 3
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  1.9% complete
    working on shell pair (  4   0), 11.5% complete
    working on shell pair (  5   5), 21.2% complete
    working on shell pair (  7   2), 30.8% complete
    working on shell pair (  8   4), 40.4% complete
    working on shell pair (  9   5), 50.0% complete
    working on shell pair ( 10   5), 59.6% complete
    working on shell pair ( 11   4), 69.2% complete
    working on shell pair ( 12   2), 78.8% complete
    working on shell pair ( 12  12), 88.5% complete
    working on shell pair ( 13   9), 98.1% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Partial correlation energy for pass 2:
    restart_ecorr          =  -0.06189840645042
    restart_orbital_memgrp = 3
  Beginning pass 4
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  1.9% complete
    working on shell pair (  4   0), 11.5% complete
    working on shell pair (  5   5), 21.2% complete
    working on shell pair (  7   2), 30.8% complete
    working on shell pair (  8   4), 40.4% complete
    working on shell pair (  9   5), 50.0% complete
    working on shell pair ( 10   5), 59.6% complete
    working on shell pair ( 11   4), 69.2% complete
    working on shell pair ( 12   2), 78.8% complete
    working on shell pair ( 12  12), 88.5% complete
    working on shell pair ( 13   9), 98.1% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Partial correlation energy for pass 3:
    restart_ecorr          =  -0.08982550330383
    restart_orbital_memgrp = 4
  Beginning pass 5
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  1.9% complete
    working on shell pair (  4   0), 11.5% complete
    working on shell pair (  5   5), 21.2% complete
    working on shell pair (  7   2), 30.8% complete
    working on shell pair (  8   4), 40.4% complete
    working on shell pair (  9   5), 50.0% complete
    working on shell pair ( 10   5), 59.6% complete
    working on shell pair ( 11   4), 69.2% complete
    working on shell pair ( 12   2), 78.8% complete
    working on shell pair ( 12  12), 88.5% complete
    working on shell pair ( 13   9), 98.1% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Partial correlation energy for pass 4:
    restart_ecorr          =  -0.14786828408358
    restart_orbital_memgrp = 5
  Beginning pass 6
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  1.9% complete
    working on shell pair (  4   0), 11.5% complete
    working on shell pair (  5   5), 21.2% complete
    working on shell pair (  7   2), 30.8% complete
    working on shell pair (  8   4), 40.4% complete
    working on shell pair (  9   5), 50.0% complete
    working on shell pair ( 10   5), 59.6% complete
    working on shell pair ( 11   4), 69.2% complete
    working on shell pair ( 12   2), 78.8% complete
    working on shell pair ( 12  12), 88.5% complete
    working on shell pair ( 13   9), 98.1% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.

  Largest first order coefficients (unique):
     1  -0.22717887  1 B1u  1 B1u ->  1 B3g  1 B3g (+-+-)
     2   0.09715165  1 B1u  3  Ag ->  1 B3g  3 B2u (+-+-)
     3  -0.08412658  1 B1u  3  Ag ->  3 B2u  1 B3g (++++)
     4  -0.07309950  3  Ag  3  Ag ->  3 B2u  3 B2u (+-+-)
     5   0.05129496  1 B1u  3  Ag ->  1 B3g  4 B2u (+-+-)
     6  -0.04576683  1 B1u  3  Ag ->  4 B2u  1 B3g (++++)
     7  -0.03475816  3  Ag  3  Ag ->  4 B2u  3 B2u (+-+-)
     8   0.03251121  1 B1u  2  Ag ->  1 B3g  3 B2u (+-+-)
     9  -0.03019890  1 B1u  1 B1u ->  3 B2u  3 B2u (+-+-)
    10  -0.02875342  1 B1u  1 B1u ->  2 B3g  1 B3g (+-+-)

  RHF energy [au]:                    -77.353518358080
  MP2 correlation energy [au]:         -0.230277727096
  MP2 energy [au]:                    -77.583796085177

  Value of the MolecularEnergy:  -77.5837960852

  MBPT2:
    Function Parameters:
      value_accuracy    = 5.782629e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: C2H4
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [   -0.0000000000     1.0094000000     0.0000000000]
           2     C [   -0.0000000000    -1.0094000000     0.0000000000]
           3     H [    0.9174000000     1.6662000000     0.0000000000]
           4     H [   -0.9174000000    -1.6662000000     0.0000000000]
           5     H [    0.9174000000    -1.6662000000     0.0000000000]
           6     H [   -0.9174000000     1.6662000000     0.0000000000]
        }
      )
      Atomic Masses:
         12.00000   12.00000    1.00783    1.00783    1.00783
          1.00783

    GaussianBasisSet:
      nbasis = 26
      nshell = 14
      nprim  = 24
      name = "3-21G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 5.782629e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: C2H4
        molecule: (
          symmetry = d2h
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     C [   -0.0000000000     1.0094000000     0.0000000000]
             2     C [   -0.0000000000    -1.0094000000     0.0000000000]
             3     H [    0.9174000000     1.6662000000     0.0000000000]
             4     H [   -0.9174000000    -1.6662000000     0.0000000000]
             5     H [    0.9174000000    -1.6662000000     0.0000000000]
             6     H [   -0.9174000000     1.6662000000     0.0000000000]
          }
        )
        Atomic Masses:
           12.00000   12.00000    1.00783    1.00783    1.00783
            1.00783

      GaussianBasisSet:
        nbasis = 26
        nshell = 14
        nprim  = 24
        name = "3-21G"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 8
        docc = [ 3 1 0 0 0 1 2 1 ]


                            CPU Wall
mpqc:                      0.95 0.97
  calc:                    0.83 0.84
    mp2-mem:               0.83 0.84
      mp2 passes:          0.58 0.61
        3. q.t.:           0.00 0.01
        4. q.t.:           0.01 0.00
        compute ecorr:     0.00 0.00
        divide (ia|jb)'s:  0.00 0.00
        erep+1.qt+2.qt:    0.57 0.60
      vector:              0.23 0.21
        density:           0.00 0.00
        evals:             0.04 0.01
        extrap:            0.01 0.02
        fock:              0.16 0.17
          accum:           0.00 0.00
          ao_gmat:         0.07 0.05
            start thread:  0.07 0.04
            stop thread:   0.00 0.00
          init pmax:       0.00 0.00
          local data:      0.00 0.00
          setup:           0.05 0.05
          sum:             0.00 0.00
          symm:            0.04 0.06
  input:                   0.12 0.12

  End Time: Sat Apr  6 14:02:23 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2mem_mp.qci0000644001335200001440000000003110250460747022306 0ustar  cljanssusersmethod: mp2
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2r12_c6h6_multipass.in0000644001335200001440000000467310250460747024241 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: ne dimer mp2-r12 test series
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
   C [-0.000000000000    -0.000000000000     1.391500000000 ]
   H [-0.000000000000    -0.000000000000     2.471500000000 ]
   C [ 1.205074349366    -0.000000000000     0.695750000000 ]
   H [ 2.140381785453    -0.000000000000     1.235750000000 ]
   C [ 1.205074349366    -0.000000000000    -0.695750000000 ]
   H [ 2.140381785453     0.000000000000    -1.235750000000 ]
   C [-0.000000000000     0.000000000000    -1.391500000000 ]
   H [-0.000000000000     0.000000000000    -2.471500000000 ]
   C [-1.205074349366     0.000000000000    -0.695750000000 ]
   H [-2.140381785453     0.000000000000    -1.235750000000 ]
   C [-1.205074349366    -0.000000000000     0.695750000000 ]
   H [-2.140381785453     0.000000000000     1.235750000000 ]
  }
)
% basis set specification
basis: (
  name = "DZ (Dunning)"
  molecule = $:molecule
)
mpqc: (
  integrals: ()
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 36000000
    stdapprox = "A"
    nfzc = 0
    r12ints = posix 
    r12ints_file = "./mbpt_mp2r12_c6h6_multipass.r12ints.dat"
    aux_basis: (
      name = "cc-pVDZ"
      molecule = $:molecule
    )

    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 20000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "DZ (Dunning)"
        )
        memory = 20000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2r12_c6h6_multipass.out0000644001335200001440000016602010250460747024435 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.2.0-alpha

  Machine:    x86_64-unknown-linux-gnu
  User:       cljanss@quad
  Start Time: Mon Sep  8 13:21:17 2003

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 4).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 4

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /usr/local/mpqc/2.2.0-alpha/share/atominfo.kv.

  IntCoorGen: generated 42 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 30 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.2.0-alpha/share/basis/dz_LdunningR.kv.
      Reading file /usr/local/mpqc/2.2.0-alpha/share/basis/dz_LdunningR.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):     18     2    12     4     2    18     4    12
      Maximum orthogonalization residual = 6.36664
      Minimum orthogonalization residual = 0.00128615
      docc = [ 6 1 3 1 0 5 1 4 ]
      nbasis = 72

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):     18     2    12     4     2    18     4    12
  Maximum orthogonalization residual = 6.36664
  Minimum orthogonalization residual = 0.00128615
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 5655072 bytes
      integral cache = 14302880 bytes
      nuclear repulsion energy =  204.0199729584

                    910044 integrals
      iter     1 energy = -228.7158840752 delta = 7.49502e-02
                    910044 integrals
      iter     2 energy = -230.5478111974 delta = 3.61353e-02
                    910044 integrals
      iter     3 energy = -230.6338492486 delta = 1.77080e-02
                    910044 integrals
      iter     4 energy = -230.6411301450 delta = 3.26141e-03
                    910044 integrals
      iter     5 energy = -230.6413185637 delta = 8.18927e-04
                    910044 integrals
      iter     6 energy = -230.6413247412 delta = 1.72128e-04
                    910044 integrals
      iter     7 energy = -230.6413248304 delta = 1.87867e-05
                    910044 integrals
      iter     8 energy = -230.6413248333 delta = 3.26655e-06

      HOMO is     1 B1g =  -0.340378
      LUMO is     1  Au =   0.127869

      total scf energy = -230.6413248333

  docc = [ 6 1 3 1 0 5 1 4 ]
  nbasis = 72
  Reading file /usr/local/mpqc/2.2.0-alpha/share/basis/cc-pvdz.kv.

  Molecular formula C6H6

  MPQC options:
    matrixkit     = 
    filename      = mbpt_mp2r12_c6h6_multipass
    restart_file  = mbpt_mp2r12_c6h6_multipass.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 5655072 bytes
  integral cache = 14302880 bytes
  nuclear repulsion energy =  204.0199729584

                910044 integrals
  iter     1 energy = -230.6413248334 delta = 8.78524e-02
                910044 integrals
  iter     2 energy = -230.6413248334 delta = 6.90492e-08
                910044 integrals
  iter     3 energy = -230.6413248334 delta = 1.78908e-08

  HOMO is     1 B1g =  -0.340379
  LUMO is     2 B2u =   0.127868

  total scf energy = -230.6413248334

  Entered SBS A intermediates evaluator
  nproc = 1
  Memory available per node:      36000000 Bytes
  Static memory used per node:    5733408 Bytes
  Total memory used per node:     34660128 Bytes
  Memory required for one pass:   66479520 Bytes
  Minimum memory required:        8626080 Bytes
  Batch size:                     10
   npass  rest  nbasis  nshell  nfuncmax
    3      1     72       48       3  
   nocc   nvir   nfzc   nfzv
    21     51     0      0   
  Memory used for integral storage:       5691936 Bytes
  Size of global distributed array:       26127360 Bytes
  Will use POSIX I/O on node 0 to handle transformed integrals
  Beginning pass 1
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  0.3% complete
    working on shell pair ( 14  11), 10.2% complete
    working on shell pair ( 21   1), 20.1% complete
    working on shell pair ( 25  23), 29.9% complete
    working on shell pair ( 29  29), 39.8% complete
    working on shell pair ( 33  19), 49.7% complete
    working on shell pair ( 36  30), 59.5% complete
    working on shell pair ( 39  32), 69.4% complete
    working on shell pair ( 42  25), 79.3% complete
    working on shell pair ( 45   9), 89.1% complete
    working on shell pair ( 47  32), 99.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Beginning pass 2
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  0.3% complete
    working on shell pair ( 14  11), 10.2% complete
    working on shell pair ( 21   1), 20.1% complete
    working on shell pair ( 25  23), 29.9% complete
    working on shell pair ( 29  29), 39.8% complete
    working on shell pair ( 33  19), 49.7% complete
    working on shell pair ( 36  30), 59.5% complete
    working on shell pair ( 39  32), 69.4% complete
    working on shell pair ( 42  25), 79.3% complete
    working on shell pair ( 45   9), 89.1% complete
    working on shell pair ( 47  32), 99.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Beginning pass 3
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  0.3% complete
    working on shell pair ( 14  11), 10.2% complete
    working on shell pair ( 21   1), 20.1% complete
    working on shell pair ( 25  23), 29.9% complete
    working on shell pair ( 29  29), 39.8% complete
    working on shell pair ( 33  19), 49.7% complete
    working on shell pair ( 36  30), 59.5% complete
    working on shell pair ( 39  32), 69.4% complete
    working on shell pair ( 42  25), 79.3% complete
    working on shell pair ( 45   9), 89.1% complete
    working on shell pair ( 47  32), 99.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.

  Entered ABS A intermediates evaluator
  nproc = 1
  Memory available per node:      36000000 Bytes
  Static memory used per node:    7003616 Bytes
  Total memory used per node:     35244536 Bytes
  Memory required for one pass:   44063576 Bytes
  Minimum memory required:        8787416 Bytes
  Batch size:                     16
   npass  rest  nbasis  nshell  nfuncmax  nbasis(ABS) nshell(ABS) nfuncmax(ABS)
    2      5     72       48       3     114          48           5  
   nocc   nvir   nfzc   nfzv
    21     51     0      0   
  Using canonical orthogonalization.
  n(basis):     24     6    18     9     6    24     9    18
  Maximum orthogonalization residual = 5.93093
  Minimum orthogonalization residual = 0.000354788
  Memory used for integral storage:       6852992 Bytes
  Size of global distributed array:       25740288 Bytes
  Will use POSIX I/O on node 0 to handle transformed integrals
  Beginning pass 1
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  0.2% complete
    working on shell pair (  4  36), 10.1% complete
    working on shell pair (  9  24), 20.0% complete
    working on shell pair ( 14  12), 29.9% complete
    working on shell pair ( 19   0), 39.8% complete
    working on shell pair ( 23  36), 49.7% complete
    working on shell pair ( 28  24), 59.5% complete
    working on shell pair ( 33  12), 69.4% complete
    working on shell pair ( 38   0), 79.3% complete
    working on shell pair ( 42  36), 89.2% complete
    working on shell pair ( 47  24), 99.1% complete
  End of loop over shells
  Begin fourth q.t.
  End of fourth q.t.
  Beginning pass 2
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  0.2% complete
    working on shell pair (  4  36), 10.1% complete
    working on shell pair (  9  24), 20.0% complete
    working on shell pair ( 14  12), 29.9% complete
    working on shell pair ( 19   0), 39.8% complete
    working on shell pair ( 23  36), 49.7% complete
    working on shell pair ( 28  24), 59.5% complete
    working on shell pair ( 33  12), 69.4% complete
    working on shell pair ( 38   0), 79.3% complete
    working on shell pair ( 42  36), 89.2% complete
    working on shell pair ( 47  24), 99.1% complete
  End of loop over shells
  Begin fourth q.t.
  End of fourth q.t.

  Basis Set completeness diagnostics:
    -Tr(V)/Tr(B) for alpha-alpha pairs:    0.024073
    -Tr(V)/Tr(B) for alpha-beta pairs:    0.047148

  Alpha-alpha MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.000000023   -0.000024721   -0.000024745
      3       1     -0.000000023   -0.000024721   -0.000024745
      3       2     -0.000000064   -0.000045773   -0.000045836
      4       1     -0.000000052   -0.000047087   -0.000047139
      4       2     -0.000000039   -0.000033811   -0.000033850
      4       3     -0.000000052   -0.000044540   -0.000044592
      5       1     -0.000000052   -0.000047087   -0.000047139
      5       2     -0.000000052   -0.000044540   -0.000044592
      5       3     -0.000000039   -0.000033811   -0.000033850
      5       4     -0.000000061   -0.000049344   -0.000049405
      6       1     -0.000000058   -0.000054837   -0.000054896
      6       2     -0.000000047   -0.000045019   -0.000045066
      6       3     -0.000000047   -0.000045019   -0.000045066
      6       4     -0.000000022   -0.000020442   -0.000020464
      6       5     -0.000000022   -0.000020442   -0.000020464
      7       1     -0.000005356   -0.000912119   -0.000917475
      7       2     -0.000005560   -0.000974425   -0.000979985
      7       3     -0.000005560   -0.000974425   -0.000979985
      7       4     -0.000005439   -0.000953730   -0.000959169
      7       5     -0.000005439   -0.000953730   -0.000959169
      7       6     -0.000005289   -0.000944856   -0.000950145
      8       1     -0.000007999   -0.000909288   -0.000917287
      8       2     -0.000008628   -0.000534978   -0.000543607
      8       3     -0.000006952   -0.001314120   -0.001321072
      8       4     -0.000007840   -0.001358886   -0.001366725
      8       5     -0.000007130   -0.000549570   -0.000556701
      8       6     -0.000007121   -0.000943064   -0.000950185
      8       7     -0.000093784   -0.000334317   -0.000428101
      9       1     -0.000007999   -0.000909288   -0.000917287
      9       2     -0.000006952   -0.001314120   -0.001321072
      9       3     -0.000008628   -0.000534978   -0.000543607
      9       4     -0.000007130   -0.000549570   -0.000556701
      9       5     -0.000007840   -0.001358886   -0.001366725
      9       6     -0.000007121   -0.000943064   -0.000950185
      9       7     -0.000093784   -0.000334317   -0.000428101
      9       8     -0.000239560   -0.000461444   -0.000701005
     10       1     -0.000017462   -0.000702487   -0.000719949
     10       2     -0.000013145   -0.000895841   -0.000908986
     10       3     -0.000019885   -0.000530312   -0.000550197
     10       4     -0.000020949   -0.000550153   -0.000571102
     10       5     -0.000010087   -0.000892899   -0.000902986
     10       6     -0.000015182   -0.000741040   -0.000756222
     10       7     -0.000272788   -0.000454965   -0.000727753
     10       8     -0.000291574   -0.000410019   -0.000701593
     10       9     -0.000258909   -0.000379215   -0.000638124
     11       1     -0.000017462   -0.000702487   -0.000719949
     11       2     -0.000019885   -0.000530312   -0.000550197
     11       3     -0.000013145   -0.000895841   -0.000908986
     11       4     -0.000010087   -0.000892899   -0.000902986
     11       5     -0.000020949   -0.000550153   -0.000571102
     11       6     -0.000015182   -0.000741040   -0.000756222
     11       7     -0.000272788   -0.000454965   -0.000727753
     11       8     -0.000258909   -0.000379215   -0.000638124
     11       9     -0.000291574   -0.000410019   -0.000701593
     11      10     -0.000800828   -0.000996164   -0.001796992
     12       1     -0.000023938   -0.000275430   -0.000299368
     12       2     -0.000023296   -0.000285200   -0.000308496
     12       3     -0.000023296   -0.000285200   -0.000308496
     12       4     -0.000020788   -0.000291312   -0.000312100
     12       5     -0.000020788   -0.000291312   -0.000312100
     12       6     -0.000018956   -0.000292026   -0.000310982
     12       7     -0.000345454   -0.000337192   -0.000682647
     12       8     -0.000582049   -0.001019332   -0.001601381
     12       9     -0.000582049   -0.001019332   -0.001601381
     12      10     -0.000692343   -0.001143168   -0.001835511
     12      11     -0.000692343   -0.001143168   -0.001835511
     13       1     -0.000014502   -0.000443674   -0.000458177
     13       2     -0.000013603   -0.000446594   -0.000460197
     13       3     -0.000013603   -0.000446594   -0.000460197
     13       4     -0.000011709   -0.000447896   -0.000459606
     13       5     -0.000011709   -0.000447896   -0.000459606
     13       6     -0.000010505   -0.000440263   -0.000450768
     13       7     -0.000196888   -0.000438031   -0.000634918
     13       8     -0.000258454   -0.000607430   -0.000865883
     13       9     -0.000258454   -0.000607430   -0.000865883
     13      10     -0.000432449   -0.000844821   -0.001277270
     13      11     -0.000432449   -0.000844821   -0.001277270
     13      12     -0.000336971   -0.000227533   -0.000564504
     14       1     -0.000041880   -0.000564163   -0.000606043
     14       2     -0.000040789   -0.000570135   -0.000610924
     14       3     -0.000040789   -0.000570135   -0.000610924
     14       4     -0.000040195   -0.000599089   -0.000639283
     14       5     -0.000040195   -0.000599089   -0.000639283
     14       6     -0.000040604   -0.000618680   -0.000659284
     14       7     -0.000620124   -0.000677921   -0.001298045
     14       8     -0.000658137   -0.000515817   -0.001173954
     14       9     -0.000658137   -0.000515817   -0.001173954
     14      10     -0.000658770   -0.000729397   -0.001388167
     14      11     -0.000658770   -0.000729397   -0.001388167
     14      12     -0.001282979   -0.002351101   -0.003634080
     14      13     -0.001342331   -0.002140362   -0.003482692
     15       1     -0.000028661   -0.000363540   -0.000392201
     15       2     -0.000038580   -0.000506540   -0.000545119
     15       3     -0.000016870   -0.000216172   -0.000233041
     15       4     -0.000015504   -0.000225532   -0.000241036
     15       5     -0.000036516   -0.000529874   -0.000566389
     15       6     -0.000025178   -0.000378932   -0.000404110
     15       7     -0.000308944   -0.000763518   -0.001072462
     15       8     -0.000428828   -0.001026248   -0.001455077
     15       9     -0.000692378   -0.000683136   -0.001375514
     15      10     -0.000795914   -0.000938791   -0.001734705
     15      11     -0.000851211   -0.001676514   -0.002527725
     15      12     -0.000319878   -0.000565332   -0.000885210
     15      13     -0.000482437   -0.000311821   -0.000794258
     15      14     -0.001440571   -0.002672905   -0.004113476
     16       1     -0.000028661   -0.000363540   -0.000392201
     16       2     -0.000016870   -0.000216172   -0.000233041
     16       3     -0.000038580   -0.000506540   -0.000545119
     16       4     -0.000036516   -0.000529874   -0.000566389
     16       5     -0.000015504   -0.000225532   -0.000241036
     16       6     -0.000025178   -0.000378932   -0.000404110
     16       7     -0.000308944   -0.000763518   -0.001072462
     16       8     -0.000692378   -0.000683136   -0.001375514
     16       9     -0.000428828   -0.001026248   -0.001455077
     16      10     -0.000851211   -0.001676514   -0.002527725
     16      11     -0.000795914   -0.000938791   -0.001734705
     16      12     -0.000319878   -0.000565332   -0.000885210
     16      13     -0.000482437   -0.000311821   -0.000794258
     16      14     -0.001440571   -0.002672905   -0.004113476
     16      15     -0.000497166   -0.000913420   -0.001410585
     17       1     -0.000036678   -0.000305453   -0.000342131
     17       2     -0.000030952   -0.000320699   -0.000351651
     17       3     -0.000030952   -0.000320699   -0.000351651
     17       4     -0.000020991   -0.000298060   -0.000319051
     17       5     -0.000020991   -0.000298060   -0.000319051
     17       6     -0.000016081   -0.000282976   -0.000299056
     17       7     -0.000770295   -0.001626497   -0.002396793
     17       8     -0.000982226   -0.001647111   -0.002629337
     17       9     -0.000982226   -0.001647111   -0.002629337
     17      10     -0.001630598   -0.001795891   -0.003426488
     17      11     -0.001630598   -0.001795891   -0.003426488
     17      12     -0.001432661   -0.002764303   -0.004196964
     17      13     -0.001185709   -0.001485540   -0.002671249
     17      14     -0.003384037   -0.002782221   -0.006166258
     17      15     -0.001588991   -0.002977177   -0.004566169
     17      16     -0.001588991   -0.002977177   -0.004566169
     18       1     -0.000034328   -0.000418926   -0.000453254
     18       2     -0.000034664   -0.000470294   -0.000504958
     18       3     -0.000032722   -0.000387404   -0.000420126
     18       4     -0.000029752   -0.000398144   -0.000427897
     18       5     -0.000035690   -0.000497496   -0.000533186
     18       6     -0.000032387   -0.000458144   -0.000490532
     18       7     -0.000406244   -0.000662589   -0.001068833
     18       8     -0.000494688   -0.000802264   -0.001296952
     18       9     -0.000601500   -0.000703354   -0.001304854
     18      10     -0.000711641   -0.001268707   -0.001980347
     18      11     -0.000640421   -0.000930331   -0.001570752
     18      12     -0.000851324   -0.001262819   -0.002114143
     18      13     -0.000707060   -0.000819707   -0.001526767
     18      14     -0.000912759   -0.001864268   -0.002777027
     18      15     -0.001040187   -0.001549912   -0.002590099
     18      16     -0.000691306   -0.001041851   -0.001733157
     18      17     -0.002192105   -0.002624079   -0.004816184
     19       1     -0.000034328   -0.000418926   -0.000453254
     19       2     -0.000032722   -0.000387404   -0.000420126
     19       3     -0.000034664   -0.000470294   -0.000504958
     19       4     -0.000035690   -0.000497496   -0.000533186
     19       5     -0.000029752   -0.000398144   -0.000427897
     19       6     -0.000032387   -0.000458144   -0.000490532
     19       7     -0.000406244   -0.000662589   -0.001068833
     19       8     -0.000601500   -0.000703354   -0.001304854
     19       9     -0.000494688   -0.000802264   -0.001296952
     19      10     -0.000640421   -0.000930331   -0.001570752
     19      11     -0.000711641   -0.001268707   -0.001980347
     19      12     -0.000851324   -0.001262819   -0.002114143
     19      13     -0.000707060   -0.000819707   -0.001526767
     19      14     -0.000912759   -0.001864268   -0.002777027
     19      15     -0.000691306   -0.001041851   -0.001733157
     19      16     -0.001040187   -0.001549912   -0.002590099
     19      17     -0.002192105   -0.002624079   -0.004816184
     19      18     -0.001395329   -0.002745076   -0.004140405
     20       1     -0.000039960   -0.000166297   -0.000206258
     20       2     -0.000016577   -0.000111410   -0.000127987
     20       3     -0.000054897   -0.000214226   -0.000269122
     20       4     -0.000035032   -0.000214370   -0.000249402
     20       5     -0.000016287   -0.000115430   -0.000131717
     20       6     -0.000020869   -0.000157040   -0.000177909
     20       7     -0.000778036   -0.001257431   -0.002035467
     20       8     -0.001659661   -0.001107405   -0.002767066
     20       9     -0.000797310   -0.001329595   -0.002126904
     20      10     -0.002158147   -0.001947393   -0.004105540
     20      11     -0.001814554   -0.001379075   -0.003193629
     20      12     -0.001817853   -0.002396887   -0.004214739
     20      13     -0.001663284   -0.001503030   -0.003166313
     20      14     -0.004073198   -0.002881074   -0.006954273
     20      15     -0.001510103   -0.001945913   -0.003456016
     20      16     -0.003563735   -0.003414307   -0.006978042
     20      17     -0.000412722   -0.001848139   -0.002260861
     20      18     -0.002783205   -0.003078560   -0.005861766
     20      19     -0.004065504   -0.002258812   -0.006324316
     21       1     -0.000039960   -0.000166297   -0.000206258
     21       2     -0.000054897   -0.000214226   -0.000269122
     21       3     -0.000016577   -0.000111410   -0.000127987
     21       4     -0.000016287   -0.000115430   -0.000131717
     21       5     -0.000035032   -0.000214370   -0.000249402
     21       6     -0.000020869   -0.000157040   -0.000177909
     21       7     -0.000778036   -0.001257431   -0.002035467
     21       8     -0.000797310   -0.001329595   -0.002126904
     21       9     -0.001659661   -0.001107405   -0.002767066
     21      10     -0.001814554   -0.001379075   -0.003193629
     21      11     -0.002158147   -0.001947393   -0.004105540
     21      12     -0.001817853   -0.002396887   -0.004214739
     21      13     -0.001663284   -0.001503030   -0.003166313
     21      14     -0.004073198   -0.002881074   -0.006954273
     21      15     -0.003563735   -0.003414307   -0.006978042
     21      16     -0.001510103   -0.001945913   -0.003456016
     21      17     -0.000412722   -0.001848139   -0.002260861
     21      18     -0.004065504   -0.002258812   -0.006324316
     21      19     -0.002783205   -0.003078560   -0.005861766
     21      20     -0.006764034   -0.002625399   -0.009389433

  Alpha-beta MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.001886732   -0.026095886   -0.027982619
      1       2     -0.001880173   -0.022734369   -0.024614542
      1       3     -0.001880173   -0.022734369   -0.024614542
      1       4     -0.001869075   -0.021411378   -0.023280453
      1       5     -0.001869075   -0.021411378   -0.023280453
      1       6     -0.001863750   -0.021017631   -0.022881381
      1       7     -0.000125993   -0.001868175   -0.001994168
      1       8     -0.000122251   -0.001753542   -0.001875794
      1       9     -0.000122251   -0.001753542   -0.001875794
      1      10     -0.000078190   -0.001176531   -0.001254721
      1      11     -0.000078190   -0.001176531   -0.001254721
      1      12     -0.000009031   -0.000243552   -0.000252583
      1      13     -0.000051543   -0.000740896   -0.000792440
      1      14     -0.000013739   -0.000509892   -0.000523630
      1      15     -0.000011359   -0.000328747   -0.000340107
      1      16     -0.000011359   -0.000328747   -0.000340107
      1      17     -0.000010338   -0.000226670   -0.000237008
      1      18     -0.000011175   -0.000382368   -0.000393543
      1      19     -0.000011175   -0.000382368   -0.000393543
      1      20     -0.000011576   -0.000124738   -0.000136314
      1      21     -0.000011576   -0.000124738   -0.000136314
      2       1     -0.001880173   -0.022734369   -0.024614542
      2       2     -0.002822340   -0.036316311   -0.039138651
      2       3     -0.000934022   -0.010729843   -0.011663865
      2       4     -0.000941441   -0.011341048   -0.012282488
      2       5     -0.002804992   -0.032330570   -0.035135562
      2       6     -0.001870890   -0.021409061   -0.023279951
      2       7     -0.000124424   -0.001800095   -0.001924519
      2       8     -0.000061471   -0.000885464   -0.000946935
      2       9     -0.000183130   -0.002747268   -0.002930399
      2      10     -0.000113970   -0.001622841   -0.001736811
      2      11     -0.000043798   -0.000769391   -0.000813189
      2      12     -0.000008898   -0.000240185   -0.000249083
      2      13     -0.000052256   -0.000756910   -0.000809166
      2      14     -0.000013529   -0.000493616   -0.000507145
      2      15     -0.000016045   -0.000476468   -0.000492513
      2      16     -0.000006775   -0.000186085   -0.000192861
      2      17     -0.000009341   -0.000220331   -0.000229672
      2      18     -0.000011413   -0.000421153   -0.000432566
      2      19     -0.000010581   -0.000319409   -0.000329990
      2      20     -0.000005535   -0.000076847   -0.000082383
      2      21     -0.000016268   -0.000169212   -0.000185480
      3       1     -0.001880173   -0.022734369   -0.024614542
      3       2     -0.000934022   -0.010729843   -0.011663865
      3       3     -0.002822340   -0.036316311   -0.039138651
      3       4     -0.002804992   -0.032330570   -0.035135562
      3       5     -0.000941441   -0.011341048   -0.012282488
      3       6     -0.001870890   -0.021409061   -0.023279951
      3       7     -0.000124424   -0.001800095   -0.001924519
      3       8     -0.000183130   -0.002747268   -0.002930399
      3       9     -0.000061471   -0.000885464   -0.000946935
      3      10     -0.000043798   -0.000769391   -0.000813189
      3      11     -0.000113970   -0.001622841   -0.001736811
      3      12     -0.000008898   -0.000240185   -0.000249083
      3      13     -0.000052256   -0.000756910   -0.000809166
      3      14     -0.000013529   -0.000493616   -0.000507145
      3      15     -0.000006775   -0.000186085   -0.000192861
      3      16     -0.000016045   -0.000476468   -0.000492513
      3      17     -0.000009341   -0.000220331   -0.000229672
      3      18     -0.000010581   -0.000319409   -0.000329990
      3      19     -0.000011413   -0.000421153   -0.000432566
      3      20     -0.000016268   -0.000169212   -0.000185480
      3      21     -0.000005535   -0.000076847   -0.000082383
      4       1     -0.001869075   -0.021411378   -0.023280453
      4       2     -0.000941441   -0.011341048   -0.012282488
      4       3     -0.002804992   -0.032330570   -0.035135562
      4       4     -0.002827980   -0.036084404   -0.038912384
      4       5     -0.000935932   -0.010712931   -0.011648863
      4       6     -0.001885745   -0.022620300   -0.024506045
      4       7     -0.000122105   -0.001720492   -0.001842597
      4       8     -0.000179261   -0.002525584   -0.002704845
      4       9     -0.000063229   -0.000966136   -0.001029366
      4      10     -0.000044680   -0.000738179   -0.000782859
      4      11     -0.000117742   -0.001855616   -0.001973359
      4      12     -0.000008667   -0.000238024   -0.000246692
      4      13     -0.000053469   -0.000811257   -0.000864725
      4      14     -0.000013269   -0.000458005   -0.000471274
      4      15     -0.000006739   -0.000191229   -0.000197968
      4      16     -0.000016608   -0.000451815   -0.000468424
      4      17     -0.000007915   -0.000202524   -0.000210439
      4      18     -0.000010309   -0.000334971   -0.000345280
      4      19     -0.000011328   -0.000379072   -0.000390400
      4      20     -0.000013040   -0.000168362   -0.000181403
      4      21     -0.000005803   -0.000076509   -0.000082312
      5       1     -0.001869075   -0.021411378   -0.023280453
      5       2     -0.002804992   -0.032330570   -0.035135562
      5       3     -0.000941441   -0.011341048   -0.012282488
      5       4     -0.000935932   -0.010712931   -0.011648863
      5       5     -0.002827980   -0.036084404   -0.038912384
      5       6     -0.001885745   -0.022620300   -0.024506045
      5       7     -0.000122105   -0.001720492   -0.001842597
      5       8     -0.000063229   -0.000966136   -0.001029366
      5       9     -0.000179261   -0.002525584   -0.002704845
      5      10     -0.000117742   -0.001855616   -0.001973359
      5      11     -0.000044680   -0.000738179   -0.000782859
      5      12     -0.000008667   -0.000238024   -0.000246692
      5      13     -0.000053469   -0.000811257   -0.000864725
      5      14     -0.000013269   -0.000458005   -0.000471274
      5      15     -0.000016608   -0.000451815   -0.000468424
      5      16     -0.000006739   -0.000191229   -0.000197968
      5      17     -0.000007915   -0.000202524   -0.000210439
      5      18     -0.000011328   -0.000379072   -0.000390400
      5      19     -0.000010309   -0.000334971   -0.000345280
      5      20     -0.000005803   -0.000076509   -0.000082312
      5      21     -0.000013040   -0.000168362   -0.000181403
      6       1     -0.001863750   -0.021017631   -0.022881381
      6       2     -0.001870890   -0.021409061   -0.023279951
      6       3     -0.001870890   -0.021409061   -0.023279951
      6       4     -0.001885745   -0.022620300   -0.024506045
      6       5     -0.001885745   -0.022620300   -0.024506045
      6       6     -0.001894049   -0.025342442   -0.027236491
      6       7     -0.000120510   -0.001676355   -0.001796865
      6       8     -0.000121110   -0.001718257   -0.001839367
      6       9     -0.000121110   -0.001718257   -0.001839367
      6      10     -0.000081913   -0.001277840   -0.001359753
      6      11     -0.000081913   -0.001277840   -0.001359753
      6      12     -0.000008532   -0.000235330   -0.000243862
      6      13     -0.000054222   -0.000937957   -0.000992178
      6      14     -0.000013238   -0.000440361   -0.000453599
      6      15     -0.000011897   -0.000316216   -0.000328113
      6      16     -0.000011897   -0.000316216   -0.000328113
      6      17     -0.000007240   -0.000191246   -0.000198486
      6      18     -0.000010768   -0.000337981   -0.000348749
      6      19     -0.000010768   -0.000337981   -0.000348749
      6      20     -0.000008827   -0.000119673   -0.000128500
      6      21     -0.000008827   -0.000119673   -0.000128500
      7       1     -0.000125993   -0.001868175   -0.001994168
      7       2     -0.000124424   -0.001800095   -0.001924519
      7       3     -0.000124424   -0.001800095   -0.001924519
      7       4     -0.000122105   -0.001720492   -0.001842597
      7       5     -0.000122105   -0.001720492   -0.001842597
      7       6     -0.000120510   -0.001676355   -0.001796865
      7       7     -0.001564394   -0.004570984   -0.006135378
      7       8     -0.001239412   -0.002767878   -0.004007290
      7       9     -0.001239412   -0.002767878   -0.004007290
      7      10     -0.000832759   -0.001817390   -0.002650149
      7      11     -0.000832759   -0.001817390   -0.002650149
      7      12     -0.000610677   -0.002701518   -0.003312195
      7      13     -0.000420851   -0.000684479   -0.001105330
      7      14     -0.000960872   -0.002576153   -0.003537025
      7      15     -0.000788622   -0.002128040   -0.002916663
      7      16     -0.000788622   -0.002128040   -0.002916663
      7      17     -0.001203711   -0.002413732   -0.003617443
      7      18     -0.000780331   -0.001845591   -0.002625921
      7      19     -0.000780331   -0.001845591   -0.002625921
      7      20     -0.001154209   -0.001733005   -0.002887214
      7      21     -0.001154209   -0.001733005   -0.002887214
      8       1     -0.000122251   -0.001753542   -0.001875794
      8       2     -0.000061471   -0.000885464   -0.000946935
      8       3     -0.000183130   -0.002747268   -0.002930399
      8       4     -0.000179261   -0.002525584   -0.002704845
      8       5     -0.000063229   -0.000966136   -0.001029366
      8       6     -0.000121110   -0.001718257   -0.001839367
      8       7     -0.001239412   -0.002767878   -0.004007290
      8       8     -0.002170558   -0.003917577   -0.006088135
      8       9     -0.000560117   -0.001305783   -0.001865900
      8      10     -0.001181274   -0.002690246   -0.003871520
      8      11     -0.001150737   -0.001680936   -0.002831673
      8      12     -0.000767247   -0.001659731   -0.002426978
      8      13     -0.000870852   -0.001284681   -0.002155533
      8      14     -0.001278531   -0.002925335   -0.004203866
      8      15     -0.000517105   -0.001162019   -0.001679124
      8      16     -0.001297512   -0.002558358   -0.003855870
      8      17     -0.001243547   -0.001957204   -0.003200751
      8      18     -0.001022208   -0.001880829   -0.002903037
      8      19     -0.001041104   -0.002238227   -0.003279330
      8      20     -0.002212055   -0.002258724   -0.004470779
      8      21     -0.000757730   -0.001064764   -0.001822494
      9       1     -0.000122251   -0.001753542   -0.001875794
      9       2     -0.000183130   -0.002747268   -0.002930399
      9       3     -0.000061471   -0.000885464   -0.000946935
      9       4     -0.000063229   -0.000966136   -0.001029366
      9       5     -0.000179261   -0.002525584   -0.002704845
      9       6     -0.000121110   -0.001718257   -0.001839367
      9       7     -0.001239412   -0.002767878   -0.004007290
      9       8     -0.000560117   -0.001305783   -0.001865900
      9       9     -0.002170558   -0.003917577   -0.006088135
      9      10     -0.001150737   -0.001680936   -0.002831673
      9      11     -0.001181274   -0.002690246   -0.003871520
      9      12     -0.000767247   -0.001659731   -0.002426978
      9      13     -0.000870852   -0.001284681   -0.002155533
      9      14     -0.001278531   -0.002925335   -0.004203866
      9      15     -0.001297512   -0.002558358   -0.003855870
      9      16     -0.000517105   -0.001162019   -0.001679124
      9      17     -0.001243547   -0.001957204   -0.003200751
      9      18     -0.001041104   -0.002238227   -0.003279330
      9      19     -0.001022208   -0.001880829   -0.002903037
      9      20     -0.000757730   -0.001064764   -0.001822494
      9      21     -0.002212055   -0.002258724   -0.004470779
     10       1     -0.000078190   -0.001176531   -0.001254721
     10       2     -0.000113970   -0.001622841   -0.001736811
     10       3     -0.000043798   -0.000769391   -0.000813189
     10       4     -0.000044680   -0.000738179   -0.000782859
     10       5     -0.000117742   -0.001855616   -0.001973359
     10       6     -0.000081913   -0.001277840   -0.001359753
     10       7     -0.000832759   -0.001817390   -0.002650149
     10       8     -0.001181274   -0.002690246   -0.003871520
     10       9     -0.001150737   -0.001680936   -0.002831673
     10      10     -0.002553072   -0.003590403   -0.006143475
     10      11     -0.000829860   -0.001375141   -0.002205001
     10      12     -0.001117362   -0.001883311   -0.003000673
     10      13     -0.001585329   -0.001995712   -0.003581041
     10      14     -0.001775035   -0.003210694   -0.004985729
     10      15     -0.001441470   -0.002108879   -0.003550350
     10      16     -0.000877801   -0.001641326   -0.002519127
     10      17     -0.001395208   -0.001481760   -0.002876968
     10      18     -0.001213517   -0.001762170   -0.002975687
     10      19     -0.001720960   -0.002925532   -0.004646491
     10      20     -0.001621727   -0.001525137   -0.003146864
     10      21     -0.001665225   -0.001277409   -0.002942635
     11       1     -0.000078190   -0.001176531   -0.001254721
     11       2     -0.000043798   -0.000769391   -0.000813189
     11       3     -0.000113970   -0.001622841   -0.001736811
     11       4     -0.000117742   -0.001855616   -0.001973359
     11       5     -0.000044680   -0.000738179   -0.000782859
     11       6     -0.000081913   -0.001277840   -0.001359753
     11       7     -0.000832759   -0.001817390   -0.002650149
     11       8     -0.001150737   -0.001680936   -0.002831673
     11       9     -0.001181274   -0.002690246   -0.003871520
     11      10     -0.000829860   -0.001375141   -0.002205001
     11      11     -0.002553072   -0.003590403   -0.006143475
     11      12     -0.001117362   -0.001883311   -0.003000673
     11      13     -0.001585329   -0.001995712   -0.003581041
     11      14     -0.001775035   -0.003210694   -0.004985729
     11      15     -0.000877801   -0.001641326   -0.002519127
     11      16     -0.001441470   -0.002108879   -0.003550350
     11      17     -0.001395208   -0.001481760   -0.002876968
     11      18     -0.001720960   -0.002925532   -0.004646491
     11      19     -0.001213517   -0.001762170   -0.002975687
     11      20     -0.001665225   -0.001277409   -0.002942635
     11      21     -0.001621727   -0.001525137   -0.003146864
     12       1     -0.000009031   -0.000243552   -0.000252583
     12       2     -0.000008898   -0.000240185   -0.000249083
     12       3     -0.000008898   -0.000240185   -0.000249083
     12       4     -0.000008667   -0.000238024   -0.000246692
     12       5     -0.000008667   -0.000238024   -0.000246692
     12       6     -0.000008532   -0.000235330   -0.000243862
     12       7     -0.000610677   -0.002701518   -0.003312195
     12       8     -0.000767247   -0.001659731   -0.002426978
     12       9     -0.000767247   -0.001659731   -0.002426978
     12      10     -0.001117362   -0.001883311   -0.003000673
     12      11     -0.001117362   -0.001883311   -0.003000673
     12      12     -0.002174090   -0.003287134   -0.005461225
     12      13     -0.001945058   -0.002583456   -0.004528515
     12      14     -0.000892231   -0.001528352   -0.002420583
     12      15     -0.002158151   -0.002756301   -0.004914452
     12      16     -0.002158151   -0.002756301   -0.004914452
     12      17     -0.000924389   -0.001642920   -0.002567309
     12      18     -0.001800774   -0.002179840   -0.003980614
     12      19     -0.001800774   -0.002179840   -0.003980614
     12      20     -0.001156120   -0.001286203   -0.002442323
     12      21     -0.001156120   -0.001286203   -0.002442323
     13       1     -0.000051543   -0.000740896   -0.000792440
     13       2     -0.000052256   -0.000756910   -0.000809166
     13       3     -0.000052256   -0.000756910   -0.000809166
     13       4     -0.000053469   -0.000811257   -0.000864725
     13       5     -0.000053469   -0.000811257   -0.000864725
     13       6     -0.000054222   -0.000937957   -0.000992178
     13       7     -0.000420851   -0.000684479   -0.001105330
     13       8     -0.000870852   -0.001284681   -0.002155533
     13       9     -0.000870852   -0.001284681   -0.002155533
     13      10     -0.001585329   -0.001995712   -0.003581041
     13      11     -0.001585329   -0.001995712   -0.003581041
     13      12     -0.001945058   -0.002583456   -0.004528515
     13      13     -0.003108858   -0.003342037   -0.006450895
     13      14     -0.000887009   -0.001146224   -0.002033233
     13      15     -0.001971824   -0.002260789   -0.004232613
     13      16     -0.001971824   -0.002260789   -0.004232613
     13      17     -0.000897540   -0.000995178   -0.001892718
     13      18     -0.002119406   -0.002162544   -0.004281950
     13      19     -0.002119406   -0.002162544   -0.004281950
     13      20     -0.001294886   -0.001015933   -0.002310819
     13      21     -0.001294886   -0.001015933   -0.002310819
     14       1     -0.000013739   -0.000509892   -0.000523630
     14       2     -0.000013529   -0.000493616   -0.000507145
     14       3     -0.000013529   -0.000493616   -0.000507145
     14       4     -0.000013269   -0.000458005   -0.000471274
     14       5     -0.000013269   -0.000458005   -0.000471274
     14       6     -0.000013238   -0.000440361   -0.000453599
     14       7     -0.000960872   -0.002576153   -0.003537025
     14       8     -0.001278531   -0.002925335   -0.004203866
     14       9     -0.001278531   -0.002925335   -0.004203866
     14      10     -0.001775035   -0.003210694   -0.004985729
     14      11     -0.001775035   -0.003210694   -0.004985729
     14      12     -0.000892231   -0.001528352   -0.002420583
     14      13     -0.000887009   -0.001146224   -0.002033233
     14      14     -0.003750932   -0.005458269   -0.009209202
     14      15     -0.001074363   -0.001721814   -0.002796177
     14      16     -0.001074363   -0.001721814   -0.002796177
     14      17     -0.002078127   -0.001730593   -0.003808721
     14      18     -0.002005862   -0.002738056   -0.004743918
     14      19     -0.002005862   -0.002738056   -0.004743918
     14      20     -0.002396457   -0.001610906   -0.004007363
     14      21     -0.002396457   -0.001610906   -0.004007363
     15       1     -0.000011359   -0.000328747   -0.000340107
     15       2     -0.000016045   -0.000476468   -0.000492513
     15       3     -0.000006775   -0.000186085   -0.000192861
     15       4     -0.000006739   -0.000191229   -0.000197968
     15       5     -0.000016608   -0.000451815   -0.000468424
     15       6     -0.000011897   -0.000316216   -0.000328113
     15       7     -0.000788622   -0.002128040   -0.002916663
     15       8     -0.000517105   -0.001162019   -0.001679124
     15       9     -0.001297512   -0.002558358   -0.003855870
     15      10     -0.001441470   -0.002108879   -0.003550350
     15      11     -0.000877801   -0.001641326   -0.002519127
     15      12     -0.002158151   -0.002756301   -0.004914452
     15      13     -0.001971824   -0.002260789   -0.004232613
     15      14     -0.001074363   -0.001721814   -0.002796177
     15      15     -0.003801867   -0.003889112   -0.007690979
     15      16     -0.001231735   -0.001564464   -0.002796200
     15      17     -0.001015141   -0.001673430   -0.002688571
     15      18     -0.001718937   -0.002009431   -0.003728368
     15      19     -0.002632439   -0.002503059   -0.005135498
     15      20     -0.000840648   -0.000970869   -0.001811517
     15      21     -0.002225144   -0.001840024   -0.004065168
     16       1     -0.000011359   -0.000328747   -0.000340107
     16       2     -0.000006775   -0.000186085   -0.000192861
     16       3     -0.000016045   -0.000476468   -0.000492513
     16       4     -0.000016608   -0.000451815   -0.000468424
     16       5     -0.000006739   -0.000191229   -0.000197968
     16       6     -0.000011897   -0.000316216   -0.000328113
     16       7     -0.000788622   -0.002128040   -0.002916663
     16       8     -0.001297512   -0.002558358   -0.003855870
     16       9     -0.000517105   -0.001162019   -0.001679124
     16      10     -0.000877801   -0.001641326   -0.002519127
     16      11     -0.001441470   -0.002108879   -0.003550350
     16      12     -0.002158151   -0.002756301   -0.004914452
     16      13     -0.001971824   -0.002260789   -0.004232613
     16      14     -0.001074363   -0.001721814   -0.002796177
     16      15     -0.001231735   -0.001564464   -0.002796200
     16      16     -0.003801867   -0.003889112   -0.007690979
     16      17     -0.001015141   -0.001673430   -0.002688571
     16      18     -0.002632439   -0.002503059   -0.005135498
     16      19     -0.001718937   -0.002009431   -0.003728368
     16      20     -0.002225144   -0.001840024   -0.004065168
     16      21     -0.000840648   -0.000970869   -0.001811517
     17       1     -0.000010338   -0.000226670   -0.000237008
     17       2     -0.000009341   -0.000220331   -0.000229672
     17       3     -0.000009341   -0.000220331   -0.000229672
     17       4     -0.000007915   -0.000202524   -0.000210439
     17       5     -0.000007915   -0.000202524   -0.000210439
     17       6     -0.000007240   -0.000191246   -0.000198486
     17       7     -0.001203711   -0.002413732   -0.003617443
     17       8     -0.001243547   -0.001957204   -0.003200751
     17       9     -0.001243547   -0.001957204   -0.003200751
     17      10     -0.001395208   -0.001481760   -0.002876968
     17      11     -0.001395208   -0.001481760   -0.002876968
     17      12     -0.000924389   -0.001642920   -0.002567309
     17      13     -0.000897540   -0.000995178   -0.001892718
     17      14     -0.002078127   -0.001730593   -0.003808721
     17      15     -0.001015141   -0.001673430   -0.002688571
     17      16     -0.001015141   -0.001673430   -0.002688571
     17      17     -0.005170144   -0.004742272   -0.009912416
     17      18     -0.001290225   -0.001517307   -0.002807533
     17      19     -0.001290225   -0.001517307   -0.002807533
     17      20     -0.004004254   -0.003897075   -0.007901329
     17      21     -0.004004254   -0.003897075   -0.007901329
     18       1     -0.000011175   -0.000382368   -0.000393543
     18       2     -0.000011413   -0.000421153   -0.000432566
     18       3     -0.000010581   -0.000319409   -0.000329990
     18       4     -0.000010309   -0.000334971   -0.000345280
     18       5     -0.000011328   -0.000379072   -0.000390400
     18       6     -0.000010768   -0.000337981   -0.000348749
     18       7     -0.000780331   -0.001845591   -0.002625921
     18       8     -0.001022208   -0.001880829   -0.002903037
     18       9     -0.001041104   -0.002238227   -0.003279330
     18      10     -0.001213517   -0.001762170   -0.002975687
     18      11     -0.001720960   -0.002925532   -0.004646491
     18      12     -0.001800774   -0.002179840   -0.003980614
     18      13     -0.002119406   -0.002162544   -0.004281950
     18      14     -0.002005862   -0.002738056   -0.004743918
     18      15     -0.001718937   -0.002009431   -0.003728368
     18      16     -0.002632439   -0.002503059   -0.005135498
     18      17     -0.001290225   -0.001517307   -0.002807533
     18      18     -0.003813696   -0.003181769   -0.006995465
     18      19     -0.001361394   -0.001672431   -0.003033825
     18      20     -0.001565433   -0.001520460   -0.003085894
     18      21     -0.002346925   -0.001331654   -0.003678578
     19       1     -0.000011175   -0.000382368   -0.000393543
     19       2     -0.000010581   -0.000319409   -0.000329990
     19       3     -0.000011413   -0.000421153   -0.000432566
     19       4     -0.000011328   -0.000379072   -0.000390400
     19       5     -0.000010309   -0.000334971   -0.000345280
     19       6     -0.000010768   -0.000337981   -0.000348749
     19       7     -0.000780331   -0.001845591   -0.002625921
     19       8     -0.001041104   -0.002238227   -0.003279330
     19       9     -0.001022208   -0.001880829   -0.002903037
     19      10     -0.001720960   -0.002925532   -0.004646491
     19      11     -0.001213517   -0.001762170   -0.002975687
     19      12     -0.001800774   -0.002179840   -0.003980614
     19      13     -0.002119406   -0.002162544   -0.004281950
     19      14     -0.002005862   -0.002738056   -0.004743918
     19      15     -0.002632439   -0.002503059   -0.005135498
     19      16     -0.001718937   -0.002009431   -0.003728368
     19      17     -0.001290225   -0.001517307   -0.002807533
     19      18     -0.001361394   -0.001672431   -0.003033825
     19      19     -0.003813696   -0.003181769   -0.006995465
     19      20     -0.002346925   -0.001331654   -0.003678578
     19      21     -0.001565433   -0.001520460   -0.003085894
     20       1     -0.000011576   -0.000124738   -0.000136314
     20       2     -0.000005535   -0.000076847   -0.000082383
     20       3     -0.000016268   -0.000169212   -0.000185480
     20       4     -0.000013040   -0.000168362   -0.000181403
     20       5     -0.000005803   -0.000076509   -0.000082312
     20       6     -0.000008827   -0.000119673   -0.000128500
     20       7     -0.001154209   -0.001733005   -0.002887214
     20       8     -0.002212055   -0.002258724   -0.004470779
     20       9     -0.000757730   -0.001064764   -0.001822494
     20      10     -0.001621727   -0.001525137   -0.003146864
     20      11     -0.001665225   -0.001277409   -0.002942635
     20      12     -0.001156120   -0.001286203   -0.002442323
     20      13     -0.001294886   -0.001015933   -0.002310819
     20      14     -0.002396457   -0.001610906   -0.004007363
     20      15     -0.000840648   -0.000970869   -0.001811517
     20      16     -0.002225144   -0.001840024   -0.004065168
     20      17     -0.004004254   -0.003897075   -0.007901329
     20      18     -0.001565433   -0.001520460   -0.003085894
     20      19     -0.002346925   -0.001331654   -0.003678578
     20      20     -0.012320342   -0.005297035   -0.017617378
     20      21     -0.003435924   -0.002459817   -0.005895741
     21       1     -0.000011576   -0.000124738   -0.000136314
     21       2     -0.000016268   -0.000169212   -0.000185480
     21       3     -0.000005535   -0.000076847   -0.000082383
     21       4     -0.000005803   -0.000076509   -0.000082312
     21       5     -0.000013040   -0.000168362   -0.000181403
     21       6     -0.000008827   -0.000119673   -0.000128500
     21       7     -0.001154209   -0.001733005   -0.002887214
     21       8     -0.000757730   -0.001064764   -0.001822494
     21       9     -0.002212055   -0.002258724   -0.004470779
     21      10     -0.001665225   -0.001277409   -0.002942635
     21      11     -0.001621727   -0.001525137   -0.003146864
     21      12     -0.001156120   -0.001286203   -0.002442323
     21      13     -0.001294886   -0.001015933   -0.002310819
     21      14     -0.002396457   -0.001610906   -0.004007363
     21      15     -0.002225144   -0.001840024   -0.004065168
     21      16     -0.000840648   -0.000970869   -0.001811517
     21      17     -0.004004254   -0.003897075   -0.007901329
     21      18     -0.002346925   -0.001331654   -0.003678578
     21      19     -0.001565433   -0.001520460   -0.003085894
     21      20     -0.003435924   -0.002459817   -0.005895741
     21      21     -0.012320342   -0.005297035   -0.017617378

  RHF energy [au]:                           -230.641324833394
  MP2 correlation energy [au]:                 -0.564644164861
  (MBPT2)-R12/ A correlation energy [au]:      -1.602660419787
  MBPT2-R12/ A correlation energy [au]:        -2.167304584647
  MBPT2-R12/ A energy [au]:                  -232.808629418042


  Value of the MolecularEnergy: -232.8086294180

  MBPT2_R12:
    Standard Approximation: A
    Spin-adapted algorithm: false
    How to Store Transformed Integrals: posix

    Transformed Integrals file: ./mbpt_mp2r12_c6h6_multipass.r12ints.dat

    Auxiliary Basis:
      GaussianBasisSet:
        nbasis = 114
        nshell = 48
        nprim  = 114
        name = "cc-pVDZ"

    MBPT2:
      Function Parameters:
        value_accuracy    = 7.605147e-07 (1.000000e-06) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecular Coordinates:
        IntMolecularCoor Parameters:
          update_bmat = no
          scale_bonds = 1
          scale_bends = 1
          scale_tors = 1
          scale_outs = 1
          symmetry_tolerance = 1.000000e-05
          simple_tolerance = 1.000000e-03
          coordinate_tolerance = 1.000000e-07
          have_fixed_values = 0
          max_update_steps = 100
          max_update_disp = 0.500000
          have_fixed_values = 0

        Molecular formula: C6H6
        molecule: (
          symmetry = d2h
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     C [    0.0000000000     0.0000000000     1.3915000000]
             2     H [    0.0000000000     0.0000000000     2.4715000000]
             3     C [    1.2050743494     0.0000000000     0.6957500000]
             4     H [    2.1403817855     0.0000000000     1.2357500000]
             5     C [    1.2050743494     0.0000000000    -0.6957500000]
             6     H [    2.1403817855     0.0000000000    -1.2357500000]
             7     C [    0.0000000000     0.0000000000    -1.3915000000]
             8     H [    0.0000000000     0.0000000000    -2.4715000000]
             9     C [   -1.2050743494     0.0000000000    -0.6957500000]
            10     H [   -2.1403817855     0.0000000000    -1.2357500000]
            11     C [   -1.2050743494    -0.0000000000     0.6957500000]
            12     H [   -2.1403817855    -0.0000000000     1.2357500000]
          }
        )
        Atomic Masses:
           12.00000    1.00783   12.00000    1.00783   12.00000
            1.00783   12.00000    1.00783   12.00000    1.00783
           12.00000    1.00783

        Bonds:
          STRE       s1     1.08000    1    2         C-H
          STRE       s2     1.39150    1    3         C-C
          STRE       s3     1.08000    3    4         C-H
          STRE       s4     1.39150    3    5         C-C
          STRE       s5     1.08000    5    6         C-H
          STRE       s6     1.39150    5    7         C-C
          STRE       s7     1.08000    7    8         C-H
          STRE       s8     1.39150    7    9         C-C
          STRE       s9     1.08000    9   10         C-H
          STRE      s10     1.39150    1   11         C-C
          STRE      s11     1.39150    9   11         C-C
          STRE      s12     1.08000   11   12         C-H
        Bends:
          BEND       b1   120.00000    2    1    3      H-C-C
          BEND       b2   120.00000    1    3    4      C-C-H
          BEND       b3   120.00000    1    3    5      C-C-C
          BEND       b4   120.00000    4    3    5      H-C-C
          BEND       b5   120.00000    3    5    6      C-C-H
          BEND       b6   120.00000    3    5    7      C-C-C
          BEND       b7   120.00000    6    5    7      H-C-C
          BEND       b8   120.00000    5    7    8      C-C-H
          BEND       b9   120.00000    5    7    9      C-C-C
          BEND      b10   120.00000    8    7    9      H-C-C
          BEND      b11   120.00000    1   11    9      C-C-C
          BEND      b12   120.00000    7    9   10      C-C-H
          BEND      b13   120.00000    2    1   11      H-C-C
          BEND      b14   120.00000    3    1   11      C-C-C
          BEND      b15   120.00000    7    9   11      C-C-C
          BEND      b16   120.00000   10    9   11      H-C-C
          BEND      b17   120.00000    1   11   12      C-C-H
          BEND      b18   120.00000    9   11   12      C-C-H
        Torsions:
          TORS       t1     0.00000   11    1    3    5   C-C-C-C
          TORS       t2    -0.00000    1    3    5    7   C-C-C-C
          TORS       t3     0.00000    3    5    7    9   C-C-C-C
          TORS       t4    -0.00000    5    7    9   11   C-C-C-C
          TORS       t5    -0.00000    3    1   11    9   C-C-C-C
          TORS       t6     0.00000    7    9   11    1   C-C-C-C
        Out of Plane:
          OUT        o1    -0.00000    2    1    3   11   H-C-C-C
          OUT        o2    -0.00000    4    3    1    5   H-C-C-C
          OUT        o3     0.00000    6    5    3    7   H-C-C-C
          OUT        o4    -0.00000    8    7    5    9   H-C-C-C
          OUT        o5     0.00000   10    9    7   11   H-C-C-C
          OUT        o6     0.00000   12   11    1    9   H-C-C-C

        SymmMolecularCoor Parameters:
          change_coordinates = no
          transform_hessian = yes
          max_kappa2 = 10.000000

      GaussianBasisSet:
        nbasis = 72
        nshell = 48
        nprim  = 108
        name = "DZ (Dunning)"
      Reference Wavefunction:
        Function Parameters:
          value_accuracy    = 7.605147e-09 (1.000000e-08) (computed)
          gradient_accuracy = 0.000000e+00 (1.000000e-06)
          hessian_accuracy  = 0.000000e+00 (1.000000e-04)

        Molecule:
          Molecular formula: C6H6
          molecule: (
            symmetry = d2h
            unit = "angstrom"
            {  n atoms                        geometry                     }={
               1     C [    0.0000000000     0.0000000000     1.3915000000]
               2     H [    0.0000000000     0.0000000000     2.4715000000]
               3     C [    1.2050743494     0.0000000000     0.6957500000]
               4     H [    2.1403817855     0.0000000000     1.2357500000]
               5     C [    1.2050743494     0.0000000000    -0.6957500000]
               6     H [    2.1403817855     0.0000000000    -1.2357500000]
               7     C [    0.0000000000     0.0000000000    -1.3915000000]
               8     H [    0.0000000000     0.0000000000    -2.4715000000]
               9     C [   -1.2050743494     0.0000000000    -0.6957500000]
              10     H [   -2.1403817855     0.0000000000    -1.2357500000]
              11     C [   -1.2050743494    -0.0000000000     0.6957500000]
              12     H [   -2.1403817855    -0.0000000000     1.2357500000]
            }
          )
          Atomic Masses:
             12.00000    1.00783   12.00000    1.00783   12.00000
              1.00783   12.00000    1.00783   12.00000    1.00783
             12.00000    1.00783

        GaussianBasisSet:
          nbasis = 72
          nshell = 48
          nprim  = 108
          name = "DZ (Dunning)"
        SCF Parameters:
          maxiter = 40
          density_reset_frequency = 10
          level_shift = 0.000000

        CLSCF Parameters:
          charge = 0
          ndocc = 21
          docc = [ 6 1 3 1 0 5 1 4 ]


  The following keywords in "mbpt_mp2r12_c6h6_multipass.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                  CPU  Wall
mpqc:                           79.49 85.96
  calc:                         77.06 81.72
    mp2-r12/a energy:           77.06 81.72
      mp2-r12/a pair energies:   6.08  6.08
      r12a-abs-mem:             40.42 40.89
        mp2-r12/a passes:       31.50 31.96
          4. q.t.:               1.49  1.49
          MO ints store:         0.14  0.14
          grt+1.qt+2.qt:        29.77 30.24
        mp2-r12a intermeds:      8.82  8.81
          MO ints contraction:   6.72  6.87
          MO ints retrieve:      1.97  1.87
      r12a-sbs-mem:             29.56 33.08
        mp2-r12/a passes:       11.59 15.12
          3. q.t.:               1.28  1.29
          4. q.t.:               1.40  1.38
          MO ints store:         0.23  0.23
          compute emp2:          0.05  0.06
          grt+1.qt+2.qt:         8.52 12.03
        mp2-r12a intermeds:     17.87 17.87
          MO ints contraction:  15.67 15.64
          MO ints retrieve:      2.15  2.15
      vector:                    0.89  1.57
        density:                 0.00  0.00
        evals:                   0.00  0.00
        extrap:                  0.00  0.00
        fock:                    0.86  1.54
          accum:                 0.00  0.00
          ao_gmat:               0.82  1.50
            start thread:        0.82  1.06
            stop thread:         0.00  0.43
          init pmax:             0.00  0.00
          local data:            0.00  0.00
          setup:                 0.01  0.01
          sum:                   0.00  0.00
          symm:                  0.02  0.02
  input:                         2.43  4.23
    vector:                      2.32  4.11
      density:                   0.01  0.00
      evals:                     0.01  0.01
      extrap:                    0.00  0.01
      fock:                      2.29  4.09
        accum:                   0.00  0.00
        ao_gmat:                 2.19  3.99
          start thread:          2.19  2.84
          stop thread:           0.00  1.15
        init pmax:               0.00  0.00
        local data:              0.02  0.00
        setup:                   0.03  0.04
        sum:                     0.00  0.00
        symm:                    0.05  0.05

  End Time: Mon Sep  8 13:22:43 2003

mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2r12_c6h6_multipass.qci0000644001335200001440000000003710250460747024375 0ustar  cljanssusersmethod: mp2-r12/a
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2r12_ne2.in0000644001335200001440000000327410250460747022052 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: ne dimer mp2-r12 test series
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     NE     [     0.000000000000     0.000000000000     2.000000000000 ]
     NE     [     0.000000000000     0.000000000000    -2.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  integrals: ()
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    stdapprox = "A"
    nfzc = 2
    aux_basis: (
      name = "aug-cc-pVDZ"
      molecule = $:molecule
    )

    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "DZ (Dunning)"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2r12_ne2.out0000644001335200001440000004541710250460747022260 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.2.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Thu Aug  7 17:02:45 2003

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Molecule: setting point group to d2h
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/dz_LdunningR.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):      6     0     2     2     0     6     2     2
      Maximum orthogonalization residual = 2.48511
      Minimum orthogonalization residual = 0.051287
      docc = [ 3 0 1 1 0 3 1 1 ]
      nbasis = 20

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 959288 bytes
      integral cache = 31037352 bytes
      nuclear repulsion energy =   13.2294312250

                     13009 integrals
      iter     1 energy = -252.7634629761 delta = 2.97136e-01
                     13009 integrals
      iter     2 energy = -257.0370876104 delta = 1.09021e-01
                     13009 integrals
      iter     3 energy = -257.0432373325 delta = 1.12627e-02
                     13009 integrals
      iter     4 energy = -257.0445247364 delta = 4.83949e-03
                     13009 integrals
      iter     5 energy = -257.0447095061 delta = 1.26965e-03
                     13009 integrals
      iter     6 energy = -257.0447095249 delta = 1.58571e-05
                     13009 integrals
      iter     7 energy = -257.0447095260 delta = 3.65216e-06

      HOMO is     3 B1u =  -0.843668
      LUMO is     4  Ag =   1.256348

      total scf energy = -257.0447095260

      Projecting the guess density.

        The number of electrons in the guess density = 20
        Using symmetric orthogonalization.
        n(basis):      7     1     3     3     1     7     3     3
        Maximum orthogonalization residual = 1.70461
        Minimum orthogonalization residual = 0.193304
        The number of electrons in the projected density = 19.991

  docc = [ 3 0 1 1 0 3 1 1 ]
  nbasis = 28
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvdz.kv.

  Molecular formula Ne2

  MPQC options:
    matrixkit     = 
    filename      = mbpt_mp2r12_ne2
    restart_file  = mbpt_mp2r12_ne2.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 1620960 bytes
  integral cache = 30372544 bytes
  nuclear repulsion energy =   13.2294312250

                 51682 integrals
  iter     1 energy = -256.9775358177 delta = 2.17351e-01
                 51682 integrals
  iter     2 energy = -256.9775488762 delta = 3.11973e-04
                 51682 integrals
  iter     3 energy = -256.9775511147 delta = 9.23242e-05
                 51682 integrals
  iter     4 energy = -256.9775511437 delta = 1.51760e-05
                 51682 integrals
  iter     5 energy = -256.9775511437 delta = 4.97429e-07

  HOMO is     3 B1u =  -0.832023
  LUMO is     4  Ag =   1.693929

  total scf energy = -256.9775511437
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.

  Entered SBS A intermediates evaluator
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1764800 Bytes
  Total memory used per node:     3533504 Bytes
  Memory required for one pass:   3533504 Bytes
  Minimum memory required:        1985888 Bytes
  Batch size:                     8
   npass  rest  nbasis  nshell  nfuncmax
    1      0     28       10       5  
   nocc   nvir   nfzc   nfzv
    10     18     2      0   
  Memory used for integral storage:       1748160 Bytes
  Size of global distributed array:       1204224 Bytes
  Will hold transformed integrals in memory
  Beginning pass 1
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  1.8% complete
    working on shell pair (  2   2), 10.9% complete
    working on shell pair (  4   0), 20.0% complete
    working on shell pair (  5   0), 29.1% complete
    working on shell pair (  5   5), 38.2% complete
    working on shell pair (  6   4), 47.3% complete
    working on shell pair (  7   2), 56.4% complete
    working on shell pair (  7   7), 65.5% complete
    working on shell pair (  8   4), 74.5% complete
    working on shell pair (  9   0), 83.6% complete
    working on shell pair (  9   5), 92.7% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.

  Entered ABS A intermediates evaluator
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1788448 Bytes
  Total memory used per node:     2977808 Bytes
  Memory required for one pass:   2977808 Bytes
  Minimum memory required:        1940688 Bytes
  Batch size:                     8
   npass  rest  nbasis  nshell  nfuncmax  nbasis(ABS) nshell(ABS) nfuncmax(ABS)
    1      0     28       10       5     46           16           5  
   nocc   nvir   nfzc   nfzv
    10     18     2      0   
  Using canonical orthogonalization.
  n(basis):     11     2     5     5     2    11     5     5
  Maximum orthogonalization residual = 2.2175
  Minimum orthogonalization residual = 0.0929352
  Memory used for integral storage:       1754880 Bytes
  Size of global distributed array:       942080 Bytes
  Will hold transformed integrals in memory
  Beginning pass 1
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  0.6% complete
    working on shell pair (  1   0), 10.6% complete
    working on shell pair (  2   0), 20.6% complete
    working on shell pair (  3   0), 30.6% complete
    working on shell pair (  4   0), 40.6% complete
    working on shell pair (  5   0), 50.6% complete
    working on shell pair (  6   0), 60.6% complete
    working on shell pair (  7   0), 70.6% complete
    working on shell pair (  8   0), 80.6% complete
    working on shell pair (  9   0), 90.6% complete
  End of loop over shells
  Begin fourth q.t.
  End of fourth q.t.

  Basis Set completeness diagnostics:
    -Tr(V)/Tr(B) for alpha-alpha pairs:    0.052341
    -Tr(V)/Tr(B) for alpha-beta pairs:    0.103036

  Alpha-alpha MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.000000015   -0.000001241   -0.000001256
      3       1     -0.001636451   -0.001540881   -0.003177331
      3       2     -0.001636483   -0.001541309   -0.003177792
      4       1     -0.001636723   -0.001535742   -0.003172465
      4       2     -0.001636740   -0.001535186   -0.003171926
      4       3     -0.006824836   -0.001708952   -0.008533788
      5       1     -0.001636723   -0.001535742   -0.003172465
      5       2     -0.001636740   -0.001535186   -0.003171926
      5       3     -0.006824836   -0.001708952   -0.008533788
      5       4     -0.006825751   -0.001700787   -0.008526539
      6       1     -0.001636753   -0.001534965   -0.003171718
      6       2     -0.001636766   -0.001534370   -0.003171136
      6       3     -0.006824955   -0.001708325   -0.008533280
      6       4     -0.000000139   -0.000005183   -0.000005322
      6       5     -0.006825857   -0.001700178   -0.008526035
      7       1     -0.001636753   -0.001534965   -0.003171718
      7       2     -0.001636766   -0.001534370   -0.003171136
      7       3     -0.006824955   -0.001708325   -0.008533280
      7       4     -0.006825857   -0.001700178   -0.008526035
      7       5     -0.000000139   -0.000005183   -0.000005322
      7       6     -0.006825937   -0.001699604   -0.008525541
      8       1     -0.001637054   -0.001540334   -0.003177388
      8       2     -0.001637054   -0.001540002   -0.003177056
      8       3     -0.000000375   -0.000017016   -0.000017391
      8       4     -0.006826840   -0.001707853   -0.008534693
      8       5     -0.006826840   -0.001707853   -0.008534693
      8       6     -0.006826909   -0.001707481   -0.008534390
      8       7     -0.006826909   -0.001707481   -0.008534390

  Alpha-beta MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.003634500   -0.002340829   -0.005975330
      1       2     -0.003634512   -0.002340423   -0.005974934
      1       3     -0.002357341   -0.002909663   -0.005267004
      1       4     -0.002357687   -0.002906810   -0.005264497
      1       5     -0.002357687   -0.002906810   -0.005264497
      1       6     -0.002357721   -0.002905857   -0.005263579
      1       7     -0.002357721   -0.002905857   -0.005263579
      1       8     -0.002358081   -0.002908133   -0.005266214
      2       1     -0.003634512   -0.002340423   -0.005974934
      2       2     -0.003634523   -0.002340088   -0.005974611
      2       3     -0.002357356   -0.002909186   -0.005266542
      2       4     -0.002357701   -0.002906498   -0.005264199
      2       5     -0.002357701   -0.002906498   -0.005264199
      2       6     -0.002357736   -0.002905584   -0.005263320
      2       7     -0.002357736   -0.002905584   -0.005263320
      2       8     -0.002358097   -0.002907868   -0.005265965
      3       1     -0.002357341   -0.002909663   -0.005267004
      3       2     -0.002357356   -0.002909186   -0.005266542
      3       3     -0.008087392   -0.004321179   -0.012408571
      3       4     -0.004220353   -0.002498138   -0.006718491
      3       5     -0.004220353   -0.002498138   -0.006718491
      3       6     -0.004220410   -0.002497481   -0.006717890
      3       7     -0.004220410   -0.002497481   -0.006717890
      3       8     -0.008089307   -0.004319732   -0.012409039
      4       1     -0.002357687   -0.002906810   -0.005264497
      4       2     -0.002357701   -0.002906498   -0.005264199
      4       3     -0.004220353   -0.002498138   -0.006718491
      4       4     -0.008089158   -0.004309213   -0.012398371
      4       5     -0.004220923   -0.002493126   -0.006714048
      4       6     -0.008089249   -0.004308123   -0.012397371
      4       7     -0.004220980   -0.002492446   -0.006713426
      4       8     -0.004221585   -0.002497136   -0.006718721
      5       1     -0.002357687   -0.002906810   -0.005264497
      5       2     -0.002357701   -0.002906498   -0.005264199
      5       3     -0.004220353   -0.002498138   -0.006718491
      5       4     -0.004220923   -0.002493126   -0.006714048
      5       5     -0.008089158   -0.004309213   -0.012398371
      5       6     -0.004220980   -0.002492446   -0.006713426
      5       7     -0.008089249   -0.004308123   -0.012397371
      5       8     -0.004221585   -0.002497136   -0.006718721
      6       1     -0.002357721   -0.002905857   -0.005263579
      6       2     -0.002357736   -0.002905584   -0.005263320
      6       3     -0.004220410   -0.002497481   -0.006717890
      6       4     -0.008089249   -0.004308123   -0.012397371
      6       5     -0.004220980   -0.002492446   -0.006713426
      6       6     -0.008089340   -0.004307087   -0.012396426
      6       7     -0.004221038   -0.002491821   -0.006712860
      6       8     -0.004221642   -0.002496602   -0.006718244
      7       1     -0.002357721   -0.002905857   -0.005263579
      7       2     -0.002357736   -0.002905584   -0.005263320
      7       3     -0.004220410   -0.002497481   -0.006717890
      7       4     -0.004220980   -0.002492446   -0.006713426
      7       5     -0.008089249   -0.004308123   -0.012397371
      7       6     -0.004221038   -0.002491821   -0.006712860
      7       7     -0.008089340   -0.004307087   -0.012396426
      7       8     -0.004221642   -0.002496602   -0.006718244
      8       1     -0.002358081   -0.002908133   -0.005266214
      8       2     -0.002358097   -0.002907868   -0.005265965
      8       3     -0.008089307   -0.004319732   -0.012409039
      8       4     -0.004221585   -0.002497136   -0.006718721
      8       5     -0.004221585   -0.002497136   -0.006718721
      8       6     -0.004221642   -0.002496602   -0.006718244
      8       7     -0.004221642   -0.002496602   -0.006718244
      8       8     -0.008091226   -0.004318919   -0.012410145

  RHF energy [au]:                           -256.977551143728
  MP2 correlation energy [au]:                 -0.371050356368
  (MBPT2)-R12/ A correlation energy [au]:      -0.229709861839
  MBPT2-R12/ A correlation energy [au]:        -0.600760218206
  MBPT2-R12/ A energy [au]:                  -257.578311361934

Value of the MolecularEnergy: -257.5783113619

  MBPT2_R12:
    Standard Approximation: A
    Spin-adapted algorithm: false
    How to Store Transformed Integrals: mem_posix

    Transformed Integrals file: mbpt_mp2r12_ne2./r12ints.dat

    Auxiliary Basis:
      GaussianBasisSet:
        nbasis = 46
        nshell = 16
        nprim  = 34
        name = "aug-cc-pVDZ"

    MBPT2:
      Function Parameters:
        value_accuracy    = 3.369651e-07 (1.000000e-06) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecular Coordinates:
        IntMolecularCoor Parameters:
          update_bmat = no
          scale_bonds = 1
          scale_bends = 1
          scale_tors = 1
          scale_outs = 1
          symmetry_tolerance = 1.000000e-05
          simple_tolerance = 1.000000e-03
          coordinate_tolerance = 1.000000e-07
          have_fixed_values = 0
          max_update_steps = 100
          max_update_disp = 0.500000
          have_fixed_values = 0

        Molecular formula: Ne2
        molecule: (
          symmetry = d2h
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1    Ne [    0.0000000000     0.0000000000     2.0000000000]
             2    Ne [    0.0000000000     0.0000000000    -2.0000000000]
          }
        )
        Atomic Masses:
           19.99244   19.99244

        Bonds:
          STRE       s1     4.00000    1    2         Ne-Ne

        SymmMolecularCoor Parameters:
          change_coordinates = no
          transform_hessian = yes
          max_kappa2 = 10.000000

      GaussianBasisSet:
        nbasis = 28
        nshell = 10
        nprim  = 28
        name = "cc-pVDZ"
      Reference Wavefunction:
        Function Parameters:
          value_accuracy    = 3.369651e-09 (1.000000e-08) (computed)
          gradient_accuracy = 0.000000e+00 (1.000000e-06)
          hessian_accuracy  = 0.000000e+00 (1.000000e-04)

        Molecule:
          Molecular formula: Ne2
          molecule: (
            symmetry = d2h
            unit = "angstrom"
            {  n atoms                        geometry                     }={
               1    Ne [    0.0000000000     0.0000000000     2.0000000000]
               2    Ne [    0.0000000000     0.0000000000    -2.0000000000]
            }
          )
          Atomic Masses:
             19.99244   19.99244

        GaussianBasisSet:
          nbasis = 28
          nshell = 10
          nprim  = 28
          name = "cc-pVDZ"
        SCF Parameters:
          maxiter = 40
          density_reset_frequency = 10
          savestate_iter = 0
          savestate_frequency = 1
          level_shift = 0.000000

        CLSCF Parameters:
          charge = 0
          ndocc = 10
          docc = [ 3 0 1 1 0 3 1 1 ]


  The following keywords in "mbpt_mp2r12_ne2.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                 CPU  Wall
mpqc:                           5.54 10.82
  calc:                         5.05 10.20
    mp2-r12/a energy:           5.05 10.20
      mp2-r12/a pair energies:  0.02  0.02
      r12a-abs-mem:             2.41  5.15
        mp2-r12/a passes:       2.35  5.09
          4. q.t.:              0.03  0.03
          MO ints store:        0.00  0.00
          grt+1.qt+2.qt:        2.31  5.06
        mp2-r12a intermeds:     0.04  0.03
          MO ints contraction:  0.03  0.03
          MO ints retrieve:     0.00  0.00
      r12a-sbs-mem:             1.33  2.71
        mp2-r12/a passes:       1.25  2.63
          3. q.t.:              0.01  0.01
          4. q.t.:              0.01  0.17
          MO ints store:        0.00  0.00
          compute emp2:         0.00  0.00
          grt+1.qt+2.qt:        1.22  2.44
        mp2-r12a intermeds:     0.07  0.07
          MO ints contraction:  0.06  0.07
          MO ints retrieve:     0.00  0.00
      vector:                   1.29  2.32
        density:                0.00  0.00
        evals:                  0.00  0.00
        extrap:                 0.00  0.00
        fock:                   1.28  2.31
          accum:                0.00  0.00
          ao_gmat:              1.24  2.27
            start thread:       1.24  2.27
            stop thread:        0.00  0.00
          init pmax:            0.00  0.00
          local data:           0.00  0.00
          setup:                0.01  0.02
          sum:                  0.00  0.00
          symm:                 0.02  0.02
  input:                        0.49  0.62
    vector:                     0.38  0.43
      density:                  0.00  0.00
      evals:                    0.00  0.00
      extrap:                   0.00  0.01
      fock:                     0.36  0.42
        accum:                  0.00  0.00
        ao_gmat:                0.33  0.39
          start thread:         0.33  0.39
          stop thread:          0.00  0.00
        init pmax:              0.00  0.00
        local data:             0.00  0.00
        setup:                  0.01  0.01
        sum:                    0.00  0.00
        symm:                   0.02  0.02

  End Time: Thu Aug  7 17:02:56 2003

mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2r12_ne2.qci0000644001335200001440000000003710250460747022212 0ustar  cljanssusersmethod: mp2-r12/a
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2r12_ne2_dyn.in0000644001335200001440000000331410264574042022716 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: ne dimer mp2-r12 test series
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     NE     [     0.000000000000     0.000000000000     2.000000000000 ]
     NE     [     0.000000000000     0.000000000000    -2.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  integrals: ()
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    stdapprox = "A"
    nfzc = 2
    aux_basis: (
      name = "aug-cc-pVDZ"
      molecule = $:molecule
    )
    dynamic = 1

    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "DZ (Dunning)"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2r12_ne2_dyn.out0000644001335200001440000004405610264574042023127 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@brio
  Start Time: Fri Jul  8 08:53:47 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using ProcThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralCints by default for molecular integrals evaluation

  Reading file /usr/local/mpqc/2.3.0-alpha/share/atominfo.kv.
  Molecule: setting point group to d2h
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.3.0-alpha/share/basis/cc-pvdz.kv.
      Reading file /usr/local/mpqc/2.3.0-alpha/share/basis/dz_LdunningR.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2     0     6     2     2
      Maximum orthogonalization residual = 2.48511
      Minimum orthogonalization residual = 0.051287
      docc = [ 3 0 1 1 0 3 1 1 ]
      nbasis = 20

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =   13.2294312250

      integral intermediate storage = 959288 bytes
      integral cache = 31037352 bytes
                     13009 integrals
      iter     1 energy = -252.7634629761 delta = 2.97136e-01
                     13009 integrals
      iter     2 energy = -257.0370876104 delta = 1.09021e-01
                     13009 integrals
      iter     3 energy = -257.0432373325 delta = 1.12627e-02
                     13009 integrals
      iter     4 energy = -257.0445247364 delta = 4.83949e-03
                     13009 integrals
      iter     5 energy = -257.0447095061 delta = 1.26965e-03
                     13009 integrals
      iter     6 energy = -257.0447095249 delta = 1.58571e-05
                     13009 integrals
      iter     7 energy = -257.0447095260 delta = 3.65216e-06

      HOMO is     3 B1u =  -0.843668
      LUMO is     4  Ag =   1.256348

      total scf energy = -257.0447095260

      Projecting the guess density.

        The number of electrons in the guess density = 20
        Using symmetric orthogonalization.
        n(basis):             7     1     3     3     1     7     3     3
        Maximum orthogonalization residual = 1.70461
        Minimum orthogonalization residual = 0.193304
        The number of electrons in the projected density = 19.991

  docc = [ 3 0 1 1 0 3 1 1 ]
  nbasis = 28
  Reading file /usr/local/mpqc/2.3.0-alpha/share/basis/aug-cc-pvdz.kv.

  Molecular formula Ne2

  MPQC options:
    matrixkit     = 
    filename      = mbpt_mp2r12_ne2_dyn
    restart_file  = mbpt_mp2r12_ne2_dyn.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =   13.2294312250

  integral intermediate storage = 1620960 bytes
  integral cache = 30372544 bytes
                 51682 integrals
  iter     1 energy = -256.9775358177 delta = 2.17351e-01
                 51682 integrals
  iter     2 energy = -256.9775488762 delta = 3.11973e-04
                 51682 integrals
  iter     3 energy = -256.9775511147 delta = 9.23242e-05
                 51682 integrals
  iter     4 energy = -256.9775511437 delta = 1.51760e-05
                 51682 integrals
  iter     5 energy = -256.9775511437 delta = 4.97429e-07

  HOMO is     3 B1u =  -0.832023
  LUMO is     4  Ag =   1.693929

  total scf energy = -256.9775511437

  Orthogonalizing basis for space ABS:
    Using symmetric orthogonalization.
    n(basis):            11     2     5     5     2    11     5     5
    Maximum orthogonalization residual = 2.2175
    Minimum orthogonalization residual = 0.0929352
  Orthogonalizing basis for space OBS+ABS:
    WARNING: 28 basis functions ignored in symmetric orthogonalization.
    Using symmetric orthogonalization.
    n(basis):            18     3     8     8     3    18     8     8
    Maximum orthogonalization residual = 3.82645
    Minimum orthogonalization residual = 0.155624

  Entered OBS A (GEBC) intermediates evaluator
    Entered (ip|jq) integrals evaluator (transform type ikjy)
      Memory available per node:      32000000 Bytes
      Static memory used per node:    1774656 Bytes
      Total memory used per node:     3255072 Bytes
      Memory required for one pass:   3255072 Bytes
      Minimum memory required:        1966176 Bytes
      Number of passes:               1
      Batch size:                     8
      Beginning pass 1
      Begin loop over shells (ints, 1+2+3 q.t.)
        working on shell pair (  0   0),  0.000% complete (0 of 55)
        working on shell pair (  3   0), 10.909% complete (6 of 55)
        working on shell pair (  4   2), 21.818% complete (12 of 55)
        working on shell pair (  5   3), 32.727% complete (18 of 55)
        working on shell pair (  6   3), 43.636% complete (24 of 55)
        working on shell pair (  7   2), 54.545% complete (30 of 55)
        working on shell pair (  8   0), 65.455% complete (36 of 55)
        working on shell pair (  8   6), 76.364% complete (42 of 55)
        working on shell pair (  9   3), 87.273% complete (48 of 55)
        working on shell pair (  9   9), 98.182% complete (54 of 55)
      End of loop over shells
      Begin fourth q.t.
      End of fourth q.t.
    Exited (ip|jq) integrals evaluator (transform type ikjy)
    Detecting non-totally-symmetric integrals ... none
    Begin computation of intermediates
    Computing intermediates on 1 processors
    End of computation of intermediates
  Exited OBS A (GEBC) intermediates evaluator

  Entered ABS A (GEBC) intermediates evaluator
    Entered (ik|jy) integrals evaluator (transform type ikjy)
      Memory available per node:      32000000 Bytes
      Static memory used per node:    1788000 Bytes
      Total memory used per node:     2977360 Bytes
      Memory required for one pass:   2977360 Bytes
      Minimum memory required:        1940240 Bytes
      Number of passes:               1
      Batch size:                     8
      Beginning pass 1
      Begin loop over shells (ints, 1+2+3 q.t.)
        working on shell pair (  0   0),  0.000% complete (0 of 160)
        working on shell pair (  1   6), 10.000% complete (16 of 160)
        working on shell pair (  3   2), 20.000% complete (32 of 160)
        working on shell pair (  4   8), 30.000% complete (48 of 160)
        working on shell pair (  6   4), 40.000% complete (64 of 160)
        working on shell pair (  8   0), 50.000% complete (80 of 160)
        working on shell pair (  9   6), 60.000% complete (96 of 160)
        working on shell pair ( 11   2), 70.000% complete (112 of 160)
        working on shell pair ( 12   8), 80.000% complete (128 of 160)
        working on shell pair ( 14   4), 90.000% complete (144 of 160)
      End of loop over shells
      Begin fourth q.t.
      End of fourth q.t.
    Exited (ik|jy) integrals evaluator (transform type ikjy)
    Detecting non-totally-symmetric integrals ... none
    Begin computation of intermediates
    Computing intermediates on 1 processors
    End of computation of intermediates
  Exited ABS A (GEBC) intermediates evaluator

  Singlet MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.003634500   -0.002340829   -0.005975330
      2       1     -0.007269016   -0.004680225   -0.011949241
      2       2     -0.003634523   -0.002340088   -0.005974611
      3       1     -0.003896457   -0.005048885   -0.008945342
      3       2     -0.003896471   -0.005047718   -0.008944189
      3       3     -0.008087392   -0.004321179   -0.012408571
      4       1     -0.003897012   -0.005045749   -0.008942761
      4       2     -0.003897032   -0.005045403   -0.008942436
      4       3     -0.005028288   -0.004141801   -0.009170089
      4       4     -0.008089158   -0.004309214   -0.012398371
      5       1     -0.003897012   -0.005045749   -0.008942761
      5       2     -0.003897032   -0.005045403   -0.008942436
      5       3     -0.005028288   -0.004141801   -0.009170089
      5       4     -0.005028969   -0.004135858   -0.009164827
      5       5     -0.008089158   -0.004309214   -0.012398371
      6       1     -0.003897066   -0.005044232   -0.008941299
      6       2     -0.003897089   -0.005043982   -0.008941072
      6       3     -0.005028342   -0.004140799   -0.009169141
      6       4     -0.005029032   -0.004134803   -0.009163835
      6       5     -0.016178428   -0.008613654   -0.024792082
      6       6     -0.008089340   -0.004307087   -0.012396426
      7       1     -0.003897066   -0.005044232   -0.008941299
      7       2     -0.003897089   -0.005043982   -0.008941072
      7       3     -0.005028342   -0.004140799   -0.009169141
      7       4     -0.016178428   -0.008613654   -0.024792082
      7       5     -0.005029032   -0.004134803   -0.009163835
      7       6     -0.005029108   -0.004133841   -0.009162949
      7       7     -0.008089340   -0.004307087   -0.012396426
      8       1     -0.003897636   -0.005046098   -0.008943734
      8       2     -0.003897666   -0.005045735   -0.008943402
      8       3     -0.016178426   -0.008630956   -0.024809383
      8       4     -0.005029751   -0.004140345   -0.009170096
      8       5     -0.005029751   -0.004140345   -0.009170096
      8       6     -0.005029830   -0.004139463   -0.009169293
      8       7     -0.005029830   -0.004139463   -0.009169293
      8       8     -0.008091226   -0.004318919   -0.012410145

  Triplet MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.000000023   -0.000001862   -0.000001884
      3       1     -0.002454676   -0.002311321   -0.004765997
      3       2     -0.002454725   -0.002311963   -0.004766688
      4       1     -0.002455084   -0.002303613   -0.004758697
      4       2     -0.002455110   -0.002302779   -0.004757890
      4       3     -0.010237253   -0.002563428   -0.012800682
      5       1     -0.002455084   -0.002303613   -0.004758697
      5       2     -0.002455110   -0.002302779   -0.004757890
      5       3     -0.010237253   -0.002563428   -0.012800682
      5       4     -0.010238627   -0.002551181   -0.012789808
      6       1     -0.002455129   -0.002302448   -0.004757577
      6       2     -0.002455149   -0.002301555   -0.004756703
      6       3     -0.010237433   -0.002562487   -0.012799920
      6       4     -0.010238785   -0.002550267   -0.012789052
      6       5     -0.000000208   -0.000007775   -0.000007983
      7       1     -0.002455129   -0.002302448   -0.004757577
      7       2     -0.002455149   -0.002301555   -0.004756703
      7       3     -0.010237433   -0.002562487   -0.012799920
      7       4     -0.000000208   -0.000007775   -0.000007983
      7       5     -0.010238785   -0.002550267   -0.012789052
      7       6     -0.010238905   -0.002549406   -0.012788311
      8       1     -0.002455581   -0.002310501   -0.004766082
      8       2     -0.002455580   -0.002310003   -0.004765584
      8       3     -0.000000562   -0.000025524   -0.000026087
      8       4     -0.010240260   -0.002561780   -0.012802039
      8       5     -0.010240260   -0.002561780   -0.012802039
      8       6     -0.010240363   -0.002561222   -0.012801585
      8       7     -0.010240363   -0.002561222   -0.012801585

  Singlet MP2 correlation energy [au]:            -0.218722128926
  Triplet MP2 correlation energy [au]:            -0.152328227441
  Singlet (MP2)-R12/ A correlation energy [au]:   -0.171303395256
  Triplet (MP2)-R12/ A correlation energy [au]:   -0.058406466573
  Singlet MP2-R12/ A correlation energy [au]:     -0.390025524182
  Triplet MP2-R12/ A correlation energy [au]:     -0.210734694014

  RHF energy [au]:                           -256.977551143728
  MP2 correlation energy [au]:                 -0.371050356368
  (MBPT2)-R12/ A correlation energy [au]:      -0.229709861829
  MBPT2-R12/ A correlation energy [au]:        -0.600760218196
  MBPT2-R12/ A energy [au]:                  -257.578311361924


  Value of the MolecularEnergy: -257.5783113619

  MBPT2_R12:
    GBC assumed: true
    EBC assumed: true
    ABS method variant: ABS  (Klopper and Samson)
    Standard Approximation: A
    Spin-adapted algorithm: true
    How to Store Transformed Integrals: mem_posix

    Transformed Integrals file: mbpt_mp2r12_ne2_dyn.r12ints.dat

    Auxiliary Basis Set (ABS):
      GaussianBasisSet:
        nbasis = 46
        nshell = 16
        nprim  = 34
        name = "aug-cc-pVDZ"

     Virtuals Basis Set (VBS):
      GaussianBasisSet:
        nbasis = 28
        nshell = 10
        nprim  = 28
        name = "cc-pVDZ"

    MBPT2:
      Function Parameters:
        value_accuracy    = 3.369651e-07 (1.000000e-06) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecular Coordinates:
        IntMolecularCoor Parameters:
          update_bmat = no
          scale_bonds = 1
          scale_bends = 1
          scale_tors = 1
          scale_outs = 1
          symmetry_tolerance = 1.000000e-05
          simple_tolerance = 1.000000e-03
          coordinate_tolerance = 1.000000e-07
          have_fixed_values = 0
          max_update_steps = 100
          max_update_disp = 0.500000
          have_fixed_values = 0

        Molecular formula: Ne2
        molecule: (
          symmetry = d2h
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1    Ne [    0.0000000000     0.0000000000     2.0000000000]
             2    Ne [    0.0000000000     0.0000000000    -2.0000000000]
          }
        )
        Atomic Masses:
           19.99244   19.99244

        Bonds:
          STRE       s1     4.00000    1    2         Ne-Ne

        SymmMolecularCoor Parameters:
          change_coordinates = no
          transform_hessian = yes
          max_kappa2 = 10.000000

      Electronic basis:
        GaussianBasisSet:
          nbasis = 28
          nshell = 10
          nprim  = 28
          name = "cc-pVDZ"
      Reference Wavefunction:
        Function Parameters:
          value_accuracy    = 3.369651e-09 (1.000000e-08) (computed)
          gradient_accuracy = 0.000000e+00 (1.000000e-06)
          hessian_accuracy  = 0.000000e+00 (1.000000e-04)

        Molecule:
          Molecular formula: Ne2
          molecule: (
            symmetry = d2h
            unit = "angstrom"
            {  n atoms                        geometry                     }={
               1    Ne [    0.0000000000     0.0000000000     2.0000000000]
               2    Ne [    0.0000000000     0.0000000000    -2.0000000000]
            }
          )
          Atomic Masses:
             19.99244   19.99244

        Electronic basis:
          GaussianBasisSet:
            nbasis = 28
            nshell = 10
            nprim  = 28
            name = "cc-pVDZ"
        SCF Parameters:
          maxiter = 40
          density_reset_frequency = 10
          level_shift = 0.000000

        CLSCF Parameters:
          charge = 0
          ndocc = 10
          docc = [ 3 0 1 1 0 3 1 1 ]


  The following keywords in "mbpt_mp2r12_ne2_dyn.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                    CPU Wall
mpqc:                              6.48 6.64
  calc:                            5.93 6.07
    mp2-r12/a energy:              5.93 6.07
      mp2-r12/a pair energies:     0.02 0.02
      mp2-r12a intermeds:          4.34 4.45
        intermediates:             0.18 0.18
          MO ints contraction:     0.14 0.14
          MO ints retrieve:        0.00 0.00
        tbint_tform_ikjy (ik|jy):  2.68 2.75
          mp2-r12/a passes:        2.68 2.75
            4. q.t.:               0.01 0.01
            MO ints store:         0.00 0.00
            ints+1qt+2qt+3qt:      2.67 2.74
        tbint_tform_ikjy (ip|jq):  1.48 1.51
          mp2-r12/a passes:        1.47 1.51
            4. q.t.:               0.01 0.01
            MO ints store:         0.00 0.00
            ints+1qt+2qt+3qt:      1.46 1.50
      vector:                      1.34 1.37
        density:                   0.00 0.00
        evals:                     0.00 0.00
        extrap:                    0.01 0.01
        fock:                      1.33 1.36
          accum:                   0.00 0.00
          ao_gmat:                 1.29 1.32
            start thread:          1.29 1.32
            stop thread:           0.00 0.00
          init pmax:               0.00 0.00
          local data:              0.00 0.00
          setup:                   0.01 0.02
          sum:                     0.00 0.00
          symm:                    0.02 0.02
  input:                           0.55 0.57
    vector:                        0.41 0.43
      density:                     0.00 0.00
      evals:                       0.00 0.00
      extrap:                      0.01 0.01
      fock:                        0.39 0.41
        accum:                     0.00 0.00
        ao_gmat:                   0.36 0.37
          start thread:            0.36 0.37
          stop thread:             0.00 0.00
        init pmax:                 0.00 0.00
        local data:                0.00 0.00
        setup:                     0.01 0.01
        sum:                       0.00 0.00
        symm:                      0.02 0.02

  End Time: Fri Jul  8 08:53:54 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2r12_ne2_dyn.qci0000644001335200001440000000003710264574042023063 0ustar  cljanssusersmethod: mp2-r12/a
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2r12_ne2_multipass.in0000644001335200001440000000341310250460747024146 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: ne dimer mp2-r12 test series
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     NE     [     0.000000000000     0.000000000000     2.000000000000 ]
     NE     [     0.000000000000     0.000000000000    -2.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  integrals: ()
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 2250000
    stdapprox = "A"
    nfzc = 2
    r12ints = posix 
    r12ints_file = "./mbpt_mp2r12_ne2_multipass.r12ints.dat"
    aux_basis: (
      name = "aug-cc-pVDZ"
      molecule = $:molecule
    )

    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 2500000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "DZ (Dunning)"
        )
        memory = 2500000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2r12_ne2_multipass.out0000644001335200001440000005450610250460747024360 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.2.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Thu Aug  7 17:29:40 2003

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Molecule: setting point group to d2h
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/dz_LdunningR.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):      6     0     2     2     0     6     2     2
      Maximum orthogonalization residual = 2.48511
      Minimum orthogonalization residual = 0.051287
      docc = [ 3 0 1 1 0 3 1 1 ]
      nbasis = 20

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 959288 bytes
      integral cache = 1537352 bytes
      nuclear repulsion energy =   13.2294312250

                     13009 integrals
      iter     1 energy = -252.7634629761 delta = 2.97136e-01
                     13009 integrals
      iter     2 energy = -257.0370876104 delta = 1.09021e-01
                     13009 integrals
      iter     3 energy = -257.0432373325 delta = 1.12627e-02
                     13009 integrals
      iter     4 energy = -257.0445247364 delta = 4.83949e-03
                     13009 integrals
      iter     5 energy = -257.0447095061 delta = 1.26965e-03
                     13009 integrals
      iter     6 energy = -257.0447095249 delta = 1.58571e-05
                     13009 integrals
      iter     7 energy = -257.0447095260 delta = 3.65216e-06

      HOMO is     3 B1u =  -0.843668
      LUMO is     4  Ag =   1.256348

      total scf energy = -257.0447095260

      Projecting the guess density.

        The number of electrons in the guess density = 20
        Using symmetric orthogonalization.
        n(basis):      7     1     3     3     1     7     3     3
        Maximum orthogonalization residual = 1.70461
        Minimum orthogonalization residual = 0.193304
        The number of electrons in the projected density = 19.991

  docc = [ 3 0 1 1 0 3 1 1 ]
  nbasis = 28
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvdz.kv.

  Molecular formula Ne2

  MPQC options:
    matrixkit     = 
    filename      = mbpt_mp2r12_ne2_multipass
    restart_file  = mbpt_mp2r12_ne2_multipass.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 1620960 bytes
  integral cache = 872544 bytes
  nuclear repulsion energy =   13.2294312250

                 51682 integrals
  iter     1 energy = -256.9775358177 delta = 2.17351e-01
                 51682 integrals
  iter     2 energy = -256.9775488762 delta = 3.11973e-04
                 51682 integrals
  iter     3 energy = -256.9775511147 delta = 9.23242e-05
                 51682 integrals
  iter     4 energy = -256.9775511437 delta = 1.51760e-05
                 51682 integrals
  iter     5 energy = -256.9775511437 delta = 4.97429e-07

  HOMO is     3 B1u =  -0.832023
  LUMO is     4  Ag =   1.693929

  total scf energy = -256.9775511437
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.

  Entered SBS A intermediates evaluator
  nproc = 1
  Memory available per node:      2250000 Bytes
  Static memory used per node:    1764800 Bytes
  Total memory used per node:     2206976 Bytes
  Memory required for one pass:   3533504 Bytes
  Minimum memory required:        1985888 Bytes
  Batch size:                     2
   npass  rest  nbasis  nshell  nfuncmax
    4      0     28       10       5  
   nocc   nvir   nfzc   nfzv
    10     18     2      0   
  Memory used for integral storage:       1748160 Bytes
  Size of global distributed array:       301056 Bytes
  Will use POSIX I/O on node 0 to handle transformed integrals
  Beginning pass 1
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  1.8% complete
    working on shell pair (  2   2), 10.9% complete
    working on shell pair (  4   0), 20.0% complete
    working on shell pair (  5   0), 29.1% complete
    working on shell pair (  5   5), 38.2% complete
    working on shell pair (  6   4), 47.3% complete
    working on shell pair (  7   2), 56.4% complete
    working on shell pair (  7   7), 65.5% complete
    working on shell pair (  8   4), 74.5% complete
    working on shell pair (  9   0), 83.6% complete
    working on shell pair (  9   5), 92.7% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Beginning pass 2
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  1.8% complete
    working on shell pair (  2   2), 10.9% complete
    working on shell pair (  4   0), 20.0% complete
    working on shell pair (  5   0), 29.1% complete
    working on shell pair (  5   5), 38.2% complete
    working on shell pair (  6   4), 47.3% complete
    working on shell pair (  7   2), 56.4% complete
    working on shell pair (  7   7), 65.5% complete
    working on shell pair (  8   4), 74.5% complete
    working on shell pair (  9   0), 83.6% complete
    working on shell pair (  9   5), 92.7% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Beginning pass 3
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  1.8% complete
    working on shell pair (  2   2), 10.9% complete
    working on shell pair (  4   0), 20.0% complete
    working on shell pair (  5   0), 29.1% complete
    working on shell pair (  5   5), 38.2% complete
    working on shell pair (  6   4), 47.3% complete
    working on shell pair (  7   2), 56.4% complete
    working on shell pair (  7   7), 65.5% complete
    working on shell pair (  8   4), 74.5% complete
    working on shell pair (  9   0), 83.6% complete
    working on shell pair (  9   5), 92.7% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Beginning pass 4
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  1.8% complete
    working on shell pair (  2   2), 10.9% complete
    working on shell pair (  4   0), 20.0% complete
    working on shell pair (  5   0), 29.1% complete
    working on shell pair (  5   5), 38.2% complete
    working on shell pair (  6   4), 47.3% complete
    working on shell pair (  7   2), 56.4% complete
    working on shell pair (  7   7), 65.5% complete
    working on shell pair (  8   4), 74.5% complete
    working on shell pair (  9   0), 83.6% complete
    working on shell pair (  9   5), 92.7% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.

  Entered ABS A intermediates evaluator
  nproc = 1
  Memory available per node:      2250000 Bytes
  Static memory used per node:    1788448 Bytes
  Total memory used per node:     2237008 Bytes
  Memory required for one pass:   2977808 Bytes
  Minimum memory required:        1940688 Bytes
  Batch size:                     3
   npass  rest  nbasis  nshell  nfuncmax  nbasis(ABS) nshell(ABS) nfuncmax(ABS)
    3      2     28       10       5     46           16           5  
   nocc   nvir   nfzc   nfzv
    10     18     2      0   
  Using canonical orthogonalization.
  n(basis):     11     2     5     5     2    11     5     5
  Maximum orthogonalization residual = 2.2175
  Minimum orthogonalization residual = 0.0929352
  Memory used for integral storage:       1754880 Bytes
  Size of global distributed array:       353280 Bytes
  Will use POSIX I/O on node 0 to handle transformed integrals
  Beginning pass 1
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  0.6% complete
    working on shell pair (  1   0), 10.6% complete
    working on shell pair (  2   0), 20.6% complete
    working on shell pair (  3   0), 30.6% complete
    working on shell pair (  4   0), 40.6% complete
    working on shell pair (  5   0), 50.6% complete
    working on shell pair (  6   0), 60.6% complete
    working on shell pair (  7   0), 70.6% complete
    working on shell pair (  8   0), 80.6% complete
    working on shell pair (  9   0), 90.6% complete
  End of loop over shells
  Begin fourth q.t.
  End of fourth q.t.
  Beginning pass 2
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  0.6% complete
    working on shell pair (  1   0), 10.6% complete
    working on shell pair (  2   0), 20.6% complete
    working on shell pair (  3   0), 30.6% complete
    working on shell pair (  4   0), 40.6% complete
    working on shell pair (  5   0), 50.6% complete
    working on shell pair (  6   0), 60.6% complete
    working on shell pair (  7   0), 70.6% complete
    working on shell pair (  8   0), 80.6% complete
    working on shell pair (  9   0), 90.6% complete
  End of loop over shells
  Begin fourth q.t.
  End of fourth q.t.
  Beginning pass 3
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  0.6% complete
    working on shell pair (  1   0), 10.6% complete
    working on shell pair (  2   0), 20.6% complete
    working on shell pair (  3   0), 30.6% complete
    working on shell pair (  4   0), 40.6% complete
    working on shell pair (  5   0), 50.6% complete
    working on shell pair (  6   0), 60.6% complete
    working on shell pair (  7   0), 70.6% complete
    working on shell pair (  8   0), 80.6% complete
    working on shell pair (  9   0), 90.6% complete
  End of loop over shells
  Begin fourth q.t.
  End of fourth q.t.

  Basis Set completeness diagnostics:
    -Tr(V)/Tr(B) for alpha-alpha pairs:    0.052341
    -Tr(V)/Tr(B) for alpha-beta pairs:    0.103036

  Alpha-alpha MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.000000015   -0.000001241   -0.000001256
      3       1     -0.001636451   -0.001540881   -0.003177331
      3       2     -0.001636483   -0.001541309   -0.003177792
      4       1     -0.001636723   -0.001535742   -0.003172465
      4       2     -0.001636740   -0.001535186   -0.003171926
      4       3     -0.006824836   -0.001708952   -0.008533788
      5       1     -0.001636723   -0.001535742   -0.003172465
      5       2     -0.001636740   -0.001535186   -0.003171926
      5       3     -0.006824836   -0.001708952   -0.008533788
      5       4     -0.006825751   -0.001700787   -0.008526539
      6       1     -0.001636753   -0.001534965   -0.003171718
      6       2     -0.001636766   -0.001534370   -0.003171136
      6       3     -0.006824955   -0.001708325   -0.008533280
      6       4     -0.000000139   -0.000005183   -0.000005322
      6       5     -0.006825857   -0.001700178   -0.008526035
      7       1     -0.001636753   -0.001534965   -0.003171718
      7       2     -0.001636766   -0.001534370   -0.003171136
      7       3     -0.006824955   -0.001708325   -0.008533280
      7       4     -0.006825857   -0.001700178   -0.008526035
      7       5     -0.000000139   -0.000005183   -0.000005322
      7       6     -0.006825937   -0.001699604   -0.008525541
      8       1     -0.001637054   -0.001540334   -0.003177388
      8       2     -0.001637054   -0.001540002   -0.003177056
      8       3     -0.000000375   -0.000017016   -0.000017391
      8       4     -0.006826840   -0.001707853   -0.008534693
      8       5     -0.006826840   -0.001707853   -0.008534693
      8       6     -0.006826909   -0.001707481   -0.008534390
      8       7     -0.006826909   -0.001707481   -0.008534390

  Alpha-beta MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.003634500   -0.002340829   -0.005975330
      1       2     -0.003634512   -0.002340423   -0.005974934
      1       3     -0.002357341   -0.002909663   -0.005267004
      1       4     -0.002357687   -0.002906810   -0.005264497
      1       5     -0.002357687   -0.002906810   -0.005264497
      1       6     -0.002357721   -0.002905857   -0.005263579
      1       7     -0.002357721   -0.002905857   -0.005263579
      1       8     -0.002358081   -0.002908133   -0.005266214
      2       1     -0.003634512   -0.002340423   -0.005974934
      2       2     -0.003634523   -0.002340088   -0.005974611
      2       3     -0.002357356   -0.002909186   -0.005266542
      2       4     -0.002357701   -0.002906498   -0.005264199
      2       5     -0.002357701   -0.002906498   -0.005264199
      2       6     -0.002357736   -0.002905584   -0.005263320
      2       7     -0.002357736   -0.002905584   -0.005263320
      2       8     -0.002358097   -0.002907868   -0.005265965
      3       1     -0.002357341   -0.002909663   -0.005267004
      3       2     -0.002357356   -0.002909186   -0.005266542
      3       3     -0.008087392   -0.004321179   -0.012408571
      3       4     -0.004220353   -0.002498138   -0.006718491
      3       5     -0.004220353   -0.002498138   -0.006718491
      3       6     -0.004220410   -0.002497481   -0.006717890
      3       7     -0.004220410   -0.002497481   -0.006717890
      3       8     -0.008089307   -0.004319732   -0.012409039
      4       1     -0.002357687   -0.002906810   -0.005264497
      4       2     -0.002357701   -0.002906498   -0.005264199
      4       3     -0.004220353   -0.002498138   -0.006718491
      4       4     -0.008089158   -0.004309213   -0.012398371
      4       5     -0.004220923   -0.002493126   -0.006714048
      4       6     -0.008089249   -0.004308123   -0.012397371
      4       7     -0.004220980   -0.002492446   -0.006713426
      4       8     -0.004221585   -0.002497136   -0.006718721
      5       1     -0.002357687   -0.002906810   -0.005264497
      5       2     -0.002357701   -0.002906498   -0.005264199
      5       3     -0.004220353   -0.002498138   -0.006718491
      5       4     -0.004220923   -0.002493126   -0.006714048
      5       5     -0.008089158   -0.004309213   -0.012398371
      5       6     -0.004220980   -0.002492446   -0.006713426
      5       7     -0.008089249   -0.004308123   -0.012397371
      5       8     -0.004221585   -0.002497136   -0.006718721
      6       1     -0.002357721   -0.002905857   -0.005263579
      6       2     -0.002357736   -0.002905584   -0.005263320
      6       3     -0.004220410   -0.002497481   -0.006717890
      6       4     -0.008089249   -0.004308123   -0.012397371
      6       5     -0.004220980   -0.002492446   -0.006713426
      6       6     -0.008089340   -0.004307087   -0.012396426
      6       7     -0.004221038   -0.002491821   -0.006712860
      6       8     -0.004221642   -0.002496602   -0.006718244
      7       1     -0.002357721   -0.002905857   -0.005263579
      7       2     -0.002357736   -0.002905584   -0.005263320
      7       3     -0.004220410   -0.002497481   -0.006717890
      7       4     -0.004220980   -0.002492446   -0.006713426
      7       5     -0.008089249   -0.004308123   -0.012397371
      7       6     -0.004221038   -0.002491821   -0.006712860
      7       7     -0.008089340   -0.004307087   -0.012396426
      7       8     -0.004221642   -0.002496602   -0.006718244
      8       1     -0.002358081   -0.002908133   -0.005266214
      8       2     -0.002358097   -0.002907868   -0.005265965
      8       3     -0.008089307   -0.004319732   -0.012409039
      8       4     -0.004221585   -0.002497136   -0.006718721
      8       5     -0.004221585   -0.002497136   -0.006718721
      8       6     -0.004221642   -0.002496602   -0.006718244
      8       7     -0.004221642   -0.002496602   -0.006718244
      8       8     -0.008091226   -0.004318919   -0.012410145

  RHF energy [au]:                           -256.977551143728
  MP2 correlation energy [au]:                 -0.371050356368
  (MBPT2)-R12/ A correlation energy [au]:      -0.229709861839
  MBPT2-R12/ A correlation energy [au]:        -0.600760218206
  MBPT2-R12/ A energy [au]:                  -257.578311361934

Value of the MolecularEnergy: -257.5783113619

  MBPT2_R12:
    Standard Approximation: A
    Spin-adapted algorithm: false
    How to Store Transformed Integrals: posix

    Transformed Integrals file: ./mbpt_mp2r12_ne2_multipass.r12ints.dat

    Auxiliary Basis:
      GaussianBasisSet:
        nbasis = 46
        nshell = 16
        nprim  = 34
        name = "aug-cc-pVDZ"

    MBPT2:
      Function Parameters:
        value_accuracy    = 3.369651e-07 (1.000000e-06) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecular Coordinates:
        IntMolecularCoor Parameters:
          update_bmat = no
          scale_bonds = 1
          scale_bends = 1
          scale_tors = 1
          scale_outs = 1
          symmetry_tolerance = 1.000000e-05
          simple_tolerance = 1.000000e-03
          coordinate_tolerance = 1.000000e-07
          have_fixed_values = 0
          max_update_steps = 100
          max_update_disp = 0.500000
          have_fixed_values = 0

        Molecular formula: Ne2
        molecule: (
          symmetry = d2h
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1    Ne [    0.0000000000     0.0000000000     2.0000000000]
             2    Ne [    0.0000000000     0.0000000000    -2.0000000000]
          }
        )
        Atomic Masses:
           19.99244   19.99244

        Bonds:
          STRE       s1     4.00000    1    2         Ne-Ne

        SymmMolecularCoor Parameters:
          change_coordinates = no
          transform_hessian = yes
          max_kappa2 = 10.000000

      GaussianBasisSet:
        nbasis = 28
        nshell = 10
        nprim  = 28
        name = "cc-pVDZ"
      Reference Wavefunction:
        Function Parameters:
          value_accuracy    = 3.369651e-09 (1.000000e-08) (computed)
          gradient_accuracy = 0.000000e+00 (1.000000e-06)
          hessian_accuracy  = 0.000000e+00 (1.000000e-04)

        Molecule:
          Molecular formula: Ne2
          molecule: (
            symmetry = d2h
            unit = "angstrom"
            {  n atoms                        geometry                     }={
               1    Ne [    0.0000000000     0.0000000000     2.0000000000]
               2    Ne [    0.0000000000     0.0000000000    -2.0000000000]
            }
          )
          Atomic Masses:
             19.99244   19.99244

        GaussianBasisSet:
          nbasis = 28
          nshell = 10
          nprim  = 28
          name = "cc-pVDZ"
        SCF Parameters:
          maxiter = 40
          density_reset_frequency = 10
          savestate_iter = 0
          savestate_frequency = 1
          level_shift = 0.000000

        CLSCF Parameters:
          charge = 0
          ndocc = 10
          docc = [ 3 0 1 1 0 3 1 1 ]


  The following keywords in "mbpt_mp2r12_ne2_multipass.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                  CPU  Wall
mpqc:                           13.03 26.47
  calc:                         12.54 25.97
    mp2-r12/a energy:           12.54 25.97
      mp2-r12/a pair energies:   0.01  0.02
      r12a-abs-mem:              6.46 13.62
        mp2-r12/a passes:        6.39 13.40
          4. q.t.:               0.03  0.03
          MO ints store:         0.00  0.00
          grt+1.qt+2.qt:         6.35 13.36
        mp2-r12a intermeds:      0.05  0.20
          MO ints contraction:   0.04  0.18
          MO ints retrieve:      0.01  0.01
      r12a-sbs-mem:              4.80  9.76
        mp2-r12/a passes:        4.71  9.52
          3. q.t.:               0.02  0.01
          4. q.t.:               0.02  0.02
          MO ints store:         0.01  0.01
          compute emp2:          0.00  0.00
          grt+1.qt+2.qt:         4.67  9.48
        mp2-r12a intermeds:      0.09  0.24
          MO ints contraction:   0.07  0.22
          MO ints retrieve:      0.01  0.01
      vector:                    1.25  2.56
        density:                 0.00  0.00
        evals:                   0.00  0.00
        extrap:                  0.00  0.00
        fock:                    1.24  2.55
          accum:                 0.00  0.00
          ao_gmat:               1.21  2.43
            start thread:        1.21  2.43
            stop thread:         0.00  0.00
          init pmax:             0.00  0.00
          local data:            0.00  0.08
          setup:                 0.01  0.02
          sum:                   0.00  0.00
          symm:                  0.02  0.02
  input:                         0.49  0.50
    vector:                      0.38  0.38
      density:                   0.00  0.00
      evals:                     0.00  0.00
      extrap:                    0.01  0.01
      fock:                      0.37  0.37
        accum:                   0.00  0.00
        ao_gmat:                 0.33  0.34
          start thread:          0.33  0.34
          stop thread:           0.00  0.00
        init pmax:               0.00  0.00
        local data:              0.00  0.00
        setup:                   0.01  0.01
        sum:                     0.00  0.00
        symm:                    0.02  0.02

  End Time: Thu Aug  7 17:30:07 2003

mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2r12_ne2_multipass.qci0000644001335200001440000000003710250460747024313 0ustar  cljanssusersmethod: mp2-r12/a
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2r12_ne2_posix.in0000644001335200001440000000341210250460747023266 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: ne dimer mp2-r12 test series
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     NE     [     0.000000000000     0.000000000000     2.000000000000 ]
     NE     [     0.000000000000     0.000000000000    -2.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  integrals: ()
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    stdapprox = "A"
    nfzc = 2
    r12ints = posix 
    r12ints_file = "./mbpt_mp2r12_ne2_posix.r12ints.dat"
    aux_basis: (
      name = "aug-cc-pVDZ"
      molecule = $:molecule
    )

    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "DZ (Dunning)"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2r12_ne2_posix.out0000644001335200001440000004551210250460747023476 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.2.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Thu Aug  7 17:30:07 2003

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Molecule: setting point group to d2h
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/dz_LdunningR.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):      6     0     2     2     0     6     2     2
      Maximum orthogonalization residual = 2.48511
      Minimum orthogonalization residual = 0.051287
      docc = [ 3 0 1 1 0 3 1 1 ]
      nbasis = 20

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 959288 bytes
      integral cache = 31037352 bytes
      nuclear repulsion energy =   13.2294312250

                     13009 integrals
      iter     1 energy = -252.7634629761 delta = 2.97136e-01
                     13009 integrals
      iter     2 energy = -257.0370876104 delta = 1.09021e-01
                     13009 integrals
      iter     3 energy = -257.0432373325 delta = 1.12627e-02
                     13009 integrals
      iter     4 energy = -257.0445247364 delta = 4.83949e-03
                     13009 integrals
      iter     5 energy = -257.0447095061 delta = 1.26965e-03
                     13009 integrals
      iter     6 energy = -257.0447095249 delta = 1.58571e-05
                     13009 integrals
      iter     7 energy = -257.0447095260 delta = 3.65216e-06

      HOMO is     3 B1u =  -0.843668
      LUMO is     4  Ag =   1.256348

      total scf energy = -257.0447095260

      Projecting the guess density.

        The number of electrons in the guess density = 20
        Using symmetric orthogonalization.
        n(basis):      7     1     3     3     1     7     3     3
        Maximum orthogonalization residual = 1.70461
        Minimum orthogonalization residual = 0.193304
        The number of electrons in the projected density = 19.991

  docc = [ 3 0 1 1 0 3 1 1 ]
  nbasis = 28
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvdz.kv.

  Molecular formula Ne2

  MPQC options:
    matrixkit     = 
    filename      = mbpt_mp2r12_ne2_posix
    restart_file  = mbpt_mp2r12_ne2_posix.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 1620960 bytes
  integral cache = 30372544 bytes
  nuclear repulsion energy =   13.2294312250

                 51682 integrals
  iter     1 energy = -256.9775358177 delta = 2.17351e-01
                 51682 integrals
  iter     2 energy = -256.9775488762 delta = 3.11973e-04
                 51682 integrals
  iter     3 energy = -256.9775511147 delta = 9.23242e-05
                 51682 integrals
  iter     4 energy = -256.9775511437 delta = 1.51760e-05
                 51682 integrals
  iter     5 energy = -256.9775511437 delta = 4.97429e-07

  HOMO is     3 B1u =  -0.832023
  LUMO is     4  Ag =   1.693929

  total scf energy = -256.9775511437
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.

  Entered SBS A intermediates evaluator
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1764800 Bytes
  Total memory used per node:     3533504 Bytes
  Memory required for one pass:   3533504 Bytes
  Minimum memory required:        1985888 Bytes
  Batch size:                     8
   npass  rest  nbasis  nshell  nfuncmax
    1      0     28       10       5  
   nocc   nvir   nfzc   nfzv
    10     18     2      0   
  Memory used for integral storage:       1748160 Bytes
  Size of global distributed array:       1204224 Bytes
  Will use POSIX I/O on node 0 to handle transformed integrals
  Beginning pass 1
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  1.8% complete
    working on shell pair (  2   2), 10.9% complete
    working on shell pair (  4   0), 20.0% complete
    working on shell pair (  5   0), 29.1% complete
    working on shell pair (  5   5), 38.2% complete
    working on shell pair (  6   4), 47.3% complete
    working on shell pair (  7   2), 56.4% complete
    working on shell pair (  7   7), 65.5% complete
    working on shell pair (  8   4), 74.5% complete
    working on shell pair (  9   0), 83.6% complete
    working on shell pair (  9   5), 92.7% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.

  Entered ABS A intermediates evaluator
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1788448 Bytes
  Total memory used per node:     2977808 Bytes
  Memory required for one pass:   2977808 Bytes
  Minimum memory required:        1940688 Bytes
  Batch size:                     8
   npass  rest  nbasis  nshell  nfuncmax  nbasis(ABS) nshell(ABS) nfuncmax(ABS)
    1      0     28       10       5     46           16           5  
   nocc   nvir   nfzc   nfzv
    10     18     2      0   
  Using canonical orthogonalization.
  n(basis):     11     2     5     5     2    11     5     5
  Maximum orthogonalization residual = 2.2175
  Minimum orthogonalization residual = 0.0929352
  Memory used for integral storage:       1754880 Bytes
  Size of global distributed array:       942080 Bytes
  Will use POSIX I/O on node 0 to handle transformed integrals
  Beginning pass 1
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  0.6% complete
    working on shell pair (  1   0), 10.6% complete
    working on shell pair (  2   0), 20.6% complete
    working on shell pair (  3   0), 30.6% complete
    working on shell pair (  4   0), 40.6% complete
    working on shell pair (  5   0), 50.6% complete
    working on shell pair (  6   0), 60.6% complete
    working on shell pair (  7   0), 70.6% complete
    working on shell pair (  8   0), 80.6% complete
    working on shell pair (  9   0), 90.6% complete
  End of loop over shells
  Begin fourth q.t.
  End of fourth q.t.

  Basis Set completeness diagnostics:
    -Tr(V)/Tr(B) for alpha-alpha pairs:    0.052341
    -Tr(V)/Tr(B) for alpha-beta pairs:    0.103036

  Alpha-alpha MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.000000015   -0.000001241   -0.000001256
      3       1     -0.001636451   -0.001540881   -0.003177331
      3       2     -0.001636483   -0.001541309   -0.003177792
      4       1     -0.001636723   -0.001535742   -0.003172465
      4       2     -0.001636740   -0.001535186   -0.003171926
      4       3     -0.006824836   -0.001708952   -0.008533788
      5       1     -0.001636723   -0.001535742   -0.003172465
      5       2     -0.001636740   -0.001535186   -0.003171926
      5       3     -0.006824836   -0.001708952   -0.008533788
      5       4     -0.006825751   -0.001700787   -0.008526539
      6       1     -0.001636753   -0.001534965   -0.003171718
      6       2     -0.001636766   -0.001534370   -0.003171136
      6       3     -0.006824955   -0.001708325   -0.008533280
      6       4     -0.000000139   -0.000005183   -0.000005322
      6       5     -0.006825857   -0.001700178   -0.008526035
      7       1     -0.001636753   -0.001534965   -0.003171718
      7       2     -0.001636766   -0.001534370   -0.003171136
      7       3     -0.006824955   -0.001708325   -0.008533280
      7       4     -0.006825857   -0.001700178   -0.008526035
      7       5     -0.000000139   -0.000005183   -0.000005322
      7       6     -0.006825937   -0.001699604   -0.008525541
      8       1     -0.001637054   -0.001540334   -0.003177388
      8       2     -0.001637054   -0.001540002   -0.003177056
      8       3     -0.000000375   -0.000017016   -0.000017391
      8       4     -0.006826840   -0.001707853   -0.008534693
      8       5     -0.006826840   -0.001707853   -0.008534693
      8       6     -0.006826909   -0.001707481   -0.008534390
      8       7     -0.006826909   -0.001707481   -0.008534390

  Alpha-beta MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.003634500   -0.002340829   -0.005975330
      1       2     -0.003634512   -0.002340423   -0.005974934
      1       3     -0.002357341   -0.002909663   -0.005267004
      1       4     -0.002357687   -0.002906810   -0.005264497
      1       5     -0.002357687   -0.002906810   -0.005264497
      1       6     -0.002357721   -0.002905857   -0.005263579
      1       7     -0.002357721   -0.002905857   -0.005263579
      1       8     -0.002358081   -0.002908133   -0.005266214
      2       1     -0.003634512   -0.002340423   -0.005974934
      2       2     -0.003634523   -0.002340088   -0.005974611
      2       3     -0.002357356   -0.002909186   -0.005266542
      2       4     -0.002357701   -0.002906498   -0.005264199
      2       5     -0.002357701   -0.002906498   -0.005264199
      2       6     -0.002357736   -0.002905584   -0.005263320
      2       7     -0.002357736   -0.002905584   -0.005263320
      2       8     -0.002358097   -0.002907868   -0.005265965
      3       1     -0.002357341   -0.002909663   -0.005267004
      3       2     -0.002357356   -0.002909186   -0.005266542
      3       3     -0.008087392   -0.004321179   -0.012408571
      3       4     -0.004220353   -0.002498138   -0.006718491
      3       5     -0.004220353   -0.002498138   -0.006718491
      3       6     -0.004220410   -0.002497481   -0.006717890
      3       7     -0.004220410   -0.002497481   -0.006717890
      3       8     -0.008089307   -0.004319732   -0.012409039
      4       1     -0.002357687   -0.002906810   -0.005264497
      4       2     -0.002357701   -0.002906498   -0.005264199
      4       3     -0.004220353   -0.002498138   -0.006718491
      4       4     -0.008089158   -0.004309213   -0.012398371
      4       5     -0.004220923   -0.002493126   -0.006714048
      4       6     -0.008089249   -0.004308123   -0.012397371
      4       7     -0.004220980   -0.002492446   -0.006713426
      4       8     -0.004221585   -0.002497136   -0.006718721
      5       1     -0.002357687   -0.002906810   -0.005264497
      5       2     -0.002357701   -0.002906498   -0.005264199
      5       3     -0.004220353   -0.002498138   -0.006718491
      5       4     -0.004220923   -0.002493126   -0.006714048
      5       5     -0.008089158   -0.004309213   -0.012398371
      5       6     -0.004220980   -0.002492446   -0.006713426
      5       7     -0.008089249   -0.004308123   -0.012397371
      5       8     -0.004221585   -0.002497136   -0.006718721
      6       1     -0.002357721   -0.002905857   -0.005263579
      6       2     -0.002357736   -0.002905584   -0.005263320
      6       3     -0.004220410   -0.002497481   -0.006717890
      6       4     -0.008089249   -0.004308123   -0.012397371
      6       5     -0.004220980   -0.002492446   -0.006713426
      6       6     -0.008089340   -0.004307087   -0.012396426
      6       7     -0.004221038   -0.002491821   -0.006712860
      6       8     -0.004221642   -0.002496602   -0.006718244
      7       1     -0.002357721   -0.002905857   -0.005263579
      7       2     -0.002357736   -0.002905584   -0.005263320
      7       3     -0.004220410   -0.002497481   -0.006717890
      7       4     -0.004220980   -0.002492446   -0.006713426
      7       5     -0.008089249   -0.004308123   -0.012397371
      7       6     -0.004221038   -0.002491821   -0.006712860
      7       7     -0.008089340   -0.004307087   -0.012396426
      7       8     -0.004221642   -0.002496602   -0.006718244
      8       1     -0.002358081   -0.002908133   -0.005266214
      8       2     -0.002358097   -0.002907868   -0.005265965
      8       3     -0.008089307   -0.004319732   -0.012409039
      8       4     -0.004221585   -0.002497136   -0.006718721
      8       5     -0.004221585   -0.002497136   -0.006718721
      8       6     -0.004221642   -0.002496602   -0.006718244
      8       7     -0.004221642   -0.002496602   -0.006718244
      8       8     -0.008091226   -0.004318919   -0.012410145

  RHF energy [au]:                           -256.977551143728
  MP2 correlation energy [au]:                 -0.371050356368
  (MBPT2)-R12/ A correlation energy [au]:      -0.229709861839
  MBPT2-R12/ A correlation energy [au]:        -0.600760218206
  MBPT2-R12/ A energy [au]:                  -257.578311361934

Value of the MolecularEnergy: -257.5783113619

  MBPT2_R12:
    Standard Approximation: A
    Spin-adapted algorithm: false
    How to Store Transformed Integrals: posix

    Transformed Integrals file: ./mbpt_mp2r12_ne2_posix.r12ints.dat

    Auxiliary Basis:
      GaussianBasisSet:
        nbasis = 46
        nshell = 16
        nprim  = 34
        name = "aug-cc-pVDZ"

    MBPT2:
      Function Parameters:
        value_accuracy    = 3.369651e-07 (1.000000e-06) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecular Coordinates:
        IntMolecularCoor Parameters:
          update_bmat = no
          scale_bonds = 1
          scale_bends = 1
          scale_tors = 1
          scale_outs = 1
          symmetry_tolerance = 1.000000e-05
          simple_tolerance = 1.000000e-03
          coordinate_tolerance = 1.000000e-07
          have_fixed_values = 0
          max_update_steps = 100
          max_update_disp = 0.500000
          have_fixed_values = 0

        Molecular formula: Ne2
        molecule: (
          symmetry = d2h
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1    Ne [    0.0000000000     0.0000000000     2.0000000000]
             2    Ne [    0.0000000000     0.0000000000    -2.0000000000]
          }
        )
        Atomic Masses:
           19.99244   19.99244

        Bonds:
          STRE       s1     4.00000    1    2         Ne-Ne

        SymmMolecularCoor Parameters:
          change_coordinates = no
          transform_hessian = yes
          max_kappa2 = 10.000000

      GaussianBasisSet:
        nbasis = 28
        nshell = 10
        nprim  = 28
        name = "cc-pVDZ"
      Reference Wavefunction:
        Function Parameters:
          value_accuracy    = 3.369651e-09 (1.000000e-08) (computed)
          gradient_accuracy = 0.000000e+00 (1.000000e-06)
          hessian_accuracy  = 0.000000e+00 (1.000000e-04)

        Molecule:
          Molecular formula: Ne2
          molecule: (
            symmetry = d2h
            unit = "angstrom"
            {  n atoms                        geometry                     }={
               1    Ne [    0.0000000000     0.0000000000     2.0000000000]
               2    Ne [    0.0000000000     0.0000000000    -2.0000000000]
            }
          )
          Atomic Masses:
             19.99244   19.99244

        GaussianBasisSet:
          nbasis = 28
          nshell = 10
          nprim  = 28
          name = "cc-pVDZ"
        SCF Parameters:
          maxiter = 40
          density_reset_frequency = 10
          savestate_iter = 0
          savestate_frequency = 1
          level_shift = 0.000000

        CLSCF Parameters:
          charge = 0
          ndocc = 10
          docc = [ 3 0 1 1 0 3 1 1 ]


  The following keywords in "mbpt_mp2r12_ne2_posix.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                 CPU  Wall
mpqc:                           5.62 11.50
  calc:                         5.13 10.40
    mp2-r12/a energy:           5.13 10.40
      mp2-r12/a pair energies:  0.02  0.02
      r12a-abs-mem:             2.46  5.10
        mp2-r12/a passes:       2.38  4.85
          4. q.t.:              0.03  0.03
          MO ints store:        0.01  0.00
          grt+1.qt+2.qt:        2.34  4.81
        mp2-r12a intermeds:     0.05  0.22
          MO ints contraction:  0.03  0.03
          MO ints retrieve:     0.02  0.19
      r12a-sbs-mem:             1.35  2.76
        mp2-r12/a passes:       1.27  2.67
          3. q.t.:              0.01  0.01
          4. q.t.:              0.01  0.01
          MO ints store:        0.01  0.01
          compute emp2:         0.00  0.00
          grt+1.qt+2.qt:        1.23  2.64
        mp2-r12a intermeds:     0.08  0.08
          MO ints contraction:  0.07  0.06
          MO ints retrieve:     0.01  0.01
      vector:                   1.29  2.52
        density:                0.00  0.00
        evals:                  0.00  0.00
        extrap:                 0.00  0.00
        fock:                   1.28  2.51
          accum:                0.00  0.00
          ao_gmat:              1.25  2.47
            start thread:       1.25  2.47
            stop thread:        0.00  0.00
          init pmax:            0.00  0.00
          local data:           0.00  0.00
          setup:                0.02  0.02
          sum:                  0.00  0.00
          symm:                 0.02  0.02
  input:                        0.49  1.10
    vector:                     0.38  0.68
      density:                  0.00  0.00
      evals:                    0.01  0.00
      extrap:                   0.00  0.01
      fock:                     0.36  0.67
        accum:                  0.00  0.00
        ao_gmat:                0.33  0.64
          start thread:         0.33  0.63
          stop thread:          0.00  0.00
        init pmax:              0.00  0.00
        local data:             0.00  0.00
        setup:                  0.01  0.01
        sum:                    0.00  0.00
        symm:                   0.02  0.02

  End Time: Thu Aug  7 17:30:18 2003

mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2r12_ne2_posix.qci0000644001335200001440000000003710250460747023434 0ustar  cljanssusersmethod: mp2-r12/a
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2r12_ne2_tz.in0000644001335200001440000000327410250460747022567 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: ne dimer mp2-r12 test series
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     NE     [     0.000000000000     0.000000000000     2.000000000000 ]
     NE     [     0.000000000000     0.000000000000    -2.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVTZ"
  molecule = $:molecule
)
mpqc: (
  integrals: ()
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    stdapprox = "A"
    nfzc = 2
    aux_basis: (
      name = "aug-cc-pVTZ"
      molecule = $:molecule
    )

    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "DZ (Dunning)"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2r12_ne2_tz.out0000644001335200001440000004574510250460747023001 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.2.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Thu Aug  7 17:30:18 2003

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Molecule: setting point group to d2h
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvtz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/dz_LdunningR.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):      6     0     2     2     0     6     2     2
      Maximum orthogonalization residual = 2.48511
      Minimum orthogonalization residual = 0.051287
      docc = [ 3 0 1 1 0 3 1 1 ]
      nbasis = 20

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 959288 bytes
      integral cache = 31037352 bytes
      nuclear repulsion energy =   13.2294312250

                     13009 integrals
      iter     1 energy = -252.7634629761 delta = 2.97136e-01
                     13009 integrals
      iter     2 energy = -257.0370876104 delta = 1.09021e-01
                     13009 integrals
      iter     3 energy = -257.0432373325 delta = 1.12627e-02
                     13009 integrals
      iter     4 energy = -257.0445247364 delta = 4.83949e-03
                     13009 integrals
      iter     5 energy = -257.0447095061 delta = 1.26965e-03
                     13009 integrals
      iter     6 energy = -257.0447095249 delta = 1.58571e-05
                     13009 integrals
      iter     7 energy = -257.0447095260 delta = 3.65216e-06

      HOMO is     3 B1u =  -0.843668
      LUMO is     4  Ag =   1.256348

      total scf energy = -257.0447095260

      Projecting the guess density.

        The number of electrons in the guess density = 20
        Using symmetric orthogonalization.
        n(basis):     13     3     7     7     3    13     7     7
        Maximum orthogonalization residual = 2.21515
        Minimum orthogonalization residual = 0.0426604
        The number of electrons in the projected density = 19.9994

  docc = [ 3 0 1 1 0 3 1 1 ]
  nbasis = 60
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvtz.kv.

  Molecular formula Ne2

  MPQC options:
    matrixkit     = 
    filename      = mbpt_mp2r12_ne2_tz
    restart_file  = mbpt_mp2r12_ne2_tz.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 2028280 bytes
  integral cache = 29942440 bytes
  nuclear repulsion energy =   13.2294312250

                956892 integrals
  iter     1 energy = -257.0616414261 delta = 8.49687e-02
                956892 integrals
  iter     2 energy = -257.0637140245 delta = 1.84855e-03
                956892 integrals
  iter     3 energy = -257.0637239355 delta = 1.24417e-04
                956892 integrals
  iter     4 energy = -257.0637246470 delta = 2.23547e-05
                956892 integrals
  iter     5 energy = -257.0637247553 delta = 5.95508e-06
                956892 integrals
  iter     6 energy = -257.0637247556 delta = 5.35576e-07

  HOMO is     3 B1u =  -0.845157
  LUMO is     4  Ag =   1.092828

  total scf energy = -257.0637247556
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.

  Entered SBS A intermediates evaluator
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    3015568 Bytes
  Total memory used per node:     10399888 Bytes
  Memory required for one pass:   10399888 Bytes
  Minimum memory required:        3938608 Bytes
  Batch size:                     8
   npass  rest  nbasis  nshell  nfuncmax
    1      0     60       18       7  
   nocc   nvir   nfzc   nfzv
    10     50     2      0   
  Memory used for integral storage:       2906768 Bytes
  Size of global distributed array:       5529600 Bytes
  Will hold transformed integrals in memory
  Beginning pass 1
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  0.6% complete
    working on shell pair (  5   2), 10.5% complete
    working on shell pair (  7   6), 20.5% complete
    working on shell pair (  9   6), 30.4% complete
    working on shell pair ( 11   2), 40.4% complete
    working on shell pair ( 12   7), 50.3% complete
    working on shell pair ( 13  11), 60.2% complete
    working on shell pair ( 14  14), 70.2% complete
    working on shell pair ( 16   0), 80.1% complete
    working on shell pair ( 17   0), 90.1% complete
    working on shell pair ( 17  17), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.

  Entered ABS A intermediates evaluator
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    3094800 Bytes
  Total memory used per node:     5864960 Bytes
  Memory required for one pass:   5864960 Bytes
  Minimum memory required:        3448000 Bytes
  Batch size:                     8
   npass  rest  nbasis  nshell  nfuncmax  nbasis(ABS) nshell(ABS) nfuncmax(ABS)
    1      0     60       18       7     92           26           7  
   nocc   nvir   nfzc   nfzv
    10     50     2      0   
  Using canonical orthogonalization.
  n(basis):     19     5    11    11     5    19    11    11
  Maximum orthogonalization residual = 2.67573
  Minimum orthogonalization residual = 0.0271252
  Memory used for integral storage:       2918288 Bytes
  Size of global distributed array:       1884160 Bytes
  Will hold transformed integrals in memory
  Beginning pass 1
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  0.2% complete
    working on shell pair (  1  20), 10.0% complete
    working on shell pair (  3  14), 19.9% complete
    working on shell pair (  5   8), 29.7% complete
    working on shell pair (  7   2), 39.5% complete
    working on shell pair (  8  22), 49.4% complete
    working on shell pair ( 10  16), 59.2% complete
    working on shell pair ( 12  10), 69.0% complete
    working on shell pair ( 14   4), 78.8% complete
    working on shell pair ( 15  24), 88.7% complete
    working on shell pair ( 17  18), 98.5% complete
  End of loop over shells
  Begin fourth q.t.
  End of fourth q.t.

  Basis Set completeness diagnostics:
    -Tr(V)/Tr(B) for alpha-alpha pairs:    0.048017
    -Tr(V)/Tr(B) for alpha-beta pairs:    0.109657

  Alpha-alpha MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.000000025   -0.000000046   -0.000000071
      3       1     -0.002521679   -0.000317732   -0.002839412
      3       2     -0.002521878   -0.000317755   -0.002839632
      4       1     -0.002523304   -0.000319910   -0.002843214
      4       2     -0.002523437   -0.000319796   -0.002843233
      4       3     -0.009022240   -0.000312787   -0.009335026
      5       1     -0.002523304   -0.000319910   -0.002843214
      5       2     -0.002523437   -0.000319796   -0.002843233
      5       3     -0.009022240   -0.000312787   -0.009335026
      5       4     -0.009027521   -0.000312618   -0.009340139
      6       1     -0.002523536   -0.000319182   -0.002842719
      6       2     -0.002523661   -0.000319043   -0.002842703
      6       3     -0.009023040   -0.000311690   -0.009334730
      6       4     -0.000000483   -0.000001581   -0.000002063
      6       5     -0.009028282   -0.000311733   -0.009340015
      7       1     -0.002523536   -0.000319182   -0.002842719
      7       2     -0.002523661   -0.000319043   -0.002842703
      7       3     -0.009023040   -0.000311690   -0.009334730
      7       4     -0.009028282   -0.000311733   -0.009340015
      7       5     -0.000000483   -0.000001581   -0.000002063
      7       6     -0.009029013   -0.000310867   -0.009339880
      8       1     -0.002525223   -0.000316973   -0.002842196
      8       2     -0.002525318   -0.000316667   -0.002841985
      8       3     -0.000001269   -0.000006401   -0.000007670
      8       4     -0.009033817   -0.000310655   -0.009344472
      8       5     -0.009033817   -0.000310655   -0.009344472
      8       6     -0.009034547   -0.000309773   -0.009344321
      8       7     -0.009034547   -0.000309773   -0.009344321

  Alpha-beta MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.004782085   -0.000832435   -0.005614520
      1       2     -0.004782175   -0.000832351   -0.005614527
      1       3     -0.004198950   -0.000969198   -0.005168148
      1       4     -0.004201346   -0.000968661   -0.005170007
      1       5     -0.004201346   -0.000968661   -0.005170007
      1       6     -0.004201682   -0.000968079   -0.005169761
      1       7     -0.004201682   -0.000968079   -0.005169761
      1       8     -0.004204120   -0.000969099   -0.005173218
      2       1     -0.004782175   -0.000832351   -0.005614527
      2       2     -0.004782272   -0.000832365   -0.005614637
      2       3     -0.004199078   -0.000969067   -0.005168145
      2       4     -0.004201477   -0.000968598   -0.005170075
      2       5     -0.004201477   -0.000968598   -0.005170075
      2       6     -0.004201813   -0.000968017   -0.005169831
      2       7     -0.004201813   -0.000968017   -0.005169831
      2       8     -0.004204251   -0.000968971   -0.005173222
      3       1     -0.004198950   -0.000969198   -0.005168148
      3       2     -0.004199078   -0.000969067   -0.005168145
      3       3     -0.011069281   -0.001266825   -0.012336106
      3       4     -0.005708562   -0.000635445   -0.006344008
      3       5     -0.005708562   -0.000635445   -0.006344008
      3       6     -0.005709013   -0.000634715   -0.006343728
      3       7     -0.005709013   -0.000634715   -0.006343728
      3       8     -0.011080973   -0.001264046   -0.012345018
      4       1     -0.004201346   -0.000968661   -0.005170007
      4       2     -0.004201477   -0.000968598   -0.005170075
      4       3     -0.005708562   -0.000635445   -0.006344008
      4       4     -0.011080036   -0.001264410   -0.012344446
      4       5     -0.005711858   -0.000634587   -0.006346445
      4       6     -0.011080811   -0.001263589   -0.012344400
      4       7     -0.005712325   -0.000633957   -0.006346282
      4       8     -0.005715771   -0.000633930   -0.006349701
      5       1     -0.004201346   -0.000968661   -0.005170007
      5       2     -0.004201477   -0.000968598   -0.005170075
      5       3     -0.005708562   -0.000635445   -0.006344008
      5       4     -0.005711858   -0.000634587   -0.006346445
      5       5     -0.011080036   -0.001264410   -0.012344446
      5       6     -0.005712325   -0.000633957   -0.006346282
      5       7     -0.011080811   -0.001263589   -0.012344400
      5       8     -0.005715771   -0.000633930   -0.006349701
      6       1     -0.004201682   -0.000968079   -0.005169761
      6       2     -0.004201813   -0.000968017   -0.005169831
      6       3     -0.005709013   -0.000634715   -0.006343728
      6       4     -0.011080811   -0.001263589   -0.012344400
      6       5     -0.005712325   -0.000633957   -0.006346282
      6       6     -0.011081589   -0.001262782   -0.012344371
      6       7     -0.005712792   -0.000633345   -0.006346137
      6       8     -0.005716230   -0.000633203   -0.006349434
      7       1     -0.004201682   -0.000968079   -0.005169761
      7       2     -0.004201813   -0.000968017   -0.005169831
      7       3     -0.005709013   -0.000634715   -0.006343728
      7       4     -0.005712325   -0.000633957   -0.006346282
      7       5     -0.011080811   -0.001263589   -0.012344400
      7       6     -0.005712792   -0.000633345   -0.006346137
      7       7     -0.011081589   -0.001262782   -0.012344371
      7       8     -0.005716230   -0.000633203   -0.006349434
      8       1     -0.004204120   -0.000969099   -0.005173218
      8       2     -0.004204251   -0.000968971   -0.005173222
      8       3     -0.011080973   -0.001264046   -0.012345018
      8       4     -0.005715771   -0.000633930   -0.006349701
      8       5     -0.005715771   -0.000633930   -0.006349701
      8       6     -0.005716230   -0.000633203   -0.006349434
      8       7     -0.005716230   -0.000633203   -0.006349434
      8       8     -0.011092865   -0.001261267   -0.012354131

  RHF energy [au]:                           -257.063724755551
  MP2 correlation energy [au]:                 -0.528658888169
  (MBPT2)-R12/ A correlation energy [au]:      -0.064532741399
  MBPT2-R12/ A correlation energy [au]:        -0.593191629568
  MBPT2-R12/ A energy [au]:                  -257.656916385119

Value of the MolecularEnergy: -257.6569163851

  MBPT2_R12:
    Standard Approximation: A
    Spin-adapted algorithm: false
    How to Store Transformed Integrals: mem_posix

    Transformed Integrals file: mbpt_mp2r12_ne2_tz./r12ints.dat

    Auxiliary Basis:
      GaussianBasisSet:
        nbasis = 92
        nshell = 26
        nprim  = 44
        name = "aug-cc-pVTZ"

    MBPT2:
      Function Parameters:
        value_accuracy    = 3.945593e-07 (1.000000e-06) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecular Coordinates:
        IntMolecularCoor Parameters:
          update_bmat = no
          scale_bonds = 1
          scale_bends = 1
          scale_tors = 1
          scale_outs = 1
          symmetry_tolerance = 1.000000e-05
          simple_tolerance = 1.000000e-03
          coordinate_tolerance = 1.000000e-07
          have_fixed_values = 0
          max_update_steps = 100
          max_update_disp = 0.500000
          have_fixed_values = 0

        Molecular formula: Ne2
        molecule: (
          symmetry = d2h
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1    Ne [    0.0000000000     0.0000000000     2.0000000000]
             2    Ne [    0.0000000000     0.0000000000    -2.0000000000]
          }
        )
        Atomic Masses:
           19.99244   19.99244

        Bonds:
          STRE       s1     4.00000    1    2         Ne-Ne

        SymmMolecularCoor Parameters:
          change_coordinates = no
          transform_hessian = yes
          max_kappa2 = 10.000000

      GaussianBasisSet:
        nbasis = 60
        nshell = 18
        nprim  = 36
        name = "cc-pVTZ"
      Reference Wavefunction:
        Function Parameters:
          value_accuracy    = 3.945593e-09 (1.000000e-08) (computed)
          gradient_accuracy = 0.000000e+00 (1.000000e-06)
          hessian_accuracy  = 0.000000e+00 (1.000000e-04)

        Molecule:
          Molecular formula: Ne2
          molecule: (
            symmetry = d2h
            unit = "angstrom"
            {  n atoms                        geometry                     }={
               1    Ne [    0.0000000000     0.0000000000     2.0000000000]
               2    Ne [    0.0000000000     0.0000000000    -2.0000000000]
            }
          )
          Atomic Masses:
             19.99244   19.99244

        GaussianBasisSet:
          nbasis = 60
          nshell = 18
          nprim  = 36
          name = "cc-pVTZ"
        SCF Parameters:
          maxiter = 40
          density_reset_frequency = 10
          savestate_iter = 0
          savestate_frequency = 1
          level_shift = 0.000000

        CLSCF Parameters:
          charge = 0
          ndocc = 10
          docc = [ 3 0 1 1 0 3 1 1 ]


  The following keywords in "mbpt_mp2r12_ne2_tz.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                  CPU  Wall
mpqc:                           36.06 73.63
  calc:                         35.53 72.63
    mp2-r12/a energy:           35.53 72.63
      mp2-r12/a pair energies:   0.02  0.02
      r12a-abs-mem:             22.00 45.14
        mp2-r12/a passes:       21.86 45.00
          4. q.t.:               0.14  0.29
          MO ints store:         0.00  0.00
          grt+1.qt+2.qt:        21.72 44.71
        mp2-r12a intermeds:      0.06  0.06
          MO ints contraction:   0.05  0.05
          MO ints retrieve:      0.00  0.00
      r12a-sbs-mem:              9.06 18.36
        mp2-r12/a passes:        8.75 17.75
          3. q.t.:               0.10  0.26
          4. q.t.:               0.11  0.27
          MO ints store:         0.00  0.00
          compute emp2:          0.01  0.01
          grt+1.qt+2.qt:         8.50 17.19
        mp2-r12a intermeds:      0.30  0.60
          MO ints contraction:   0.29  0.59
          MO ints retrieve:      0.00  0.00
      vector:                    4.44  9.10
        density:                 0.00  0.00
        evals:                   0.01  0.00
        extrap:                  0.01  0.01
        fock:                    4.42  9.08
          accum:                 0.00  0.00
          ao_gmat:               4.27  8.77
            start thread:        4.26  8.77
            stop thread:         0.00  0.00
          init pmax:             0.00  0.00
          local data:            0.00  0.00
          setup:                 0.07  0.07
          sum:                   0.00  0.00
          symm:                  0.08  0.23
  input:                         0.53  1.00
    vector:                      0.37  0.84
      density:                   0.00  0.00
      evals:                     0.01  0.00
      extrap:                    0.00  0.01
      fock:                      0.36  0.82
        accum:                   0.00  0.00
        ao_gmat:                 0.33  0.79
          start thread:          0.33  0.79
          stop thread:           0.00  0.00
        init pmax:               0.00  0.00
        local data:              0.00  0.00
        setup:                   0.01  0.01
        sum:                     0.00  0.00
        symm:                    0.02  0.02

  End Time: Thu Aug  7 17:31:32 2003

mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2r12_ne2_tz.qci0000644001335200001440000000003710250460747022727 0ustar  cljanssusersmethod: mp2-r12/a
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2v1.in0000644001335200001440000000145210250460747021224 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = D2H
  angstroms = yes
  { atoms geometry } = {
     C [  0.0000   1.0094   0.0000 ]
     C [  0.0000  -1.0094   0.0000 ]
     H [  0.9174   1.6662   0.0000 ]
     H [ -0.9174  -1.6662   0.0000 ]
     H [  0.9174  -1.6662   0.0000 ]
     H [ -0.9174   1.6662   0.0000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  savestate = no
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    nfzc = 2
    nfzv = 2
    method = mp
    algorithm = v1
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2v1.out0000644001335200001440000001551610250460747021433 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:02:23 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/3-21g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(SO):             7     4     0     2     0     2     7     4
  Maximum orthogonalization residual = 3.24125
  Minimum orthogonalization residual = 0.0547209
  docc = [ 3 1 0 0 0 1 2 1 ]
  nbasis = 26

  Molecular formula C2H4

  MPQC options:
    matrixkit     = 
    filename      = mbpt_mp2v1
    restart_file  = mbpt_mp2v1.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v1)
  nproc = 1
  Memory available per node:      16000000 Bytes
  Total memory used per node:     118780 Bytes
  Memory required for one pass:   118780 Bytes
  Minimum memory required:        35580 Bytes
  Batch size:                     6
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
     1      0     26      14       4       6       0     16     2     2  

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 80610 bytes
  integral cache = 15913774 bytes
  nuclear repulsion energy =   26.3555332531

                 21556 integrals
  iter     1 energy =  -76.8243749043 delta = 1.79716e-01
                 22939 integrals
  iter     2 energy =  -77.3365579427 delta = 6.02281e-02
                 21920 integrals
  iter     3 energy =  -77.3520793275 delta = 1.29418e-02
                 23332 integrals
  iter     4 energy =  -77.3534382711 delta = 3.38740e-03
                 22096 integrals
  iter     5 energy =  -77.3535159962 delta = 1.09708e-03
                 23565 integrals
  iter     6 energy =  -77.3535183440 delta = 1.78527e-04
                 23797 integrals
  iter     7 energy =  -77.3535183577 delta = 9.39277e-06
                 21928 integrals
  iter     8 energy =  -77.3535183571 delta = 2.70518e-06
                 24144 integrals
  iter     9 energy =  -77.3535183581 delta = 3.21725e-07
                 24269 integrals
  iter    10 energy =  -77.3535183581 delta = 1.52249e-08

  HOMO is     1 B1u =  -0.270241
  LUMO is     1 B3g =   0.056498

  total scf energy =  -77.3535183581
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 11025
  Number of shell quartets for which AO integrals
  were computed: 10196
  ROHF energy [au]:                   -77.353518358080
  OPT1 energy [au]:                   -77.583796085179
  OPT2 second order correction [au]:   -0.230277727098
  OPT2 energy [au]:                   -77.583796085179
  ZAPT2 correlation energy [au]:       -0.230277727098
  ZAPT2 energy [au]:                  -77.583796085179

  Value of the MolecularEnergy:  -77.5837960852

  MBPT2:
    Function Parameters:
      value_accuracy    = 5.782629e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: C2H4
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [   -0.0000000000     1.0094000000     0.0000000000]
           2     C [   -0.0000000000    -1.0094000000     0.0000000000]
           3     H [    0.9174000000     1.6662000000     0.0000000000]
           4     H [   -0.9174000000    -1.6662000000     0.0000000000]
           5     H [    0.9174000000    -1.6662000000     0.0000000000]
           6     H [   -0.9174000000     1.6662000000     0.0000000000]
        }
      )
      Atomic Masses:
         12.00000   12.00000    1.00783    1.00783    1.00783
          1.00783

    GaussianBasisSet:
      nbasis = 26
      nshell = 14
      nprim  = 24
      name = "3-21G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 5.782629e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: C2H4
        molecule: (
          symmetry = d2h
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     C [   -0.0000000000     1.0094000000     0.0000000000]
             2     C [   -0.0000000000    -1.0094000000     0.0000000000]
             3     H [    0.9174000000     1.6662000000     0.0000000000]
             4     H [   -0.9174000000    -1.6662000000     0.0000000000]
             5     H [    0.9174000000    -1.6662000000     0.0000000000]
             6     H [   -0.9174000000     1.6662000000     0.0000000000]
          }
        )
        Atomic Masses:
           12.00000   12.00000    1.00783    1.00783    1.00783
            1.00783

      GaussianBasisSet:
        nbasis = 26
        nshell = 14
        nprim  = 24
        name = "3-21G"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 8
        docc = [ 3 1 0 0 0 1 2 1 ]


                              CPU Wall
mpqc:                        0.51 0.50
  calc:                      0.38 0.38
    4. quart. tr.:           0.00 0.00
      bcast0 socc_sum:       0.00 0.00
    RS loop:                 0.14 0.14
      2. quart. tr.:         0.00 0.01
      3. quart. tr.:         0.02 0.01
      PQ loop:               0.12 0.12
      bzerofast trans_int1:  0.00 0.00
      bzerofast trans_int2:  0.00 0.00
      sum int:               0.00 0.00
    collect:                 0.00 0.00
    compute ecorr:           0.00 0.00
    vector:                  0.22 0.21
      density:               0.00 0.00
      evals:                 0.01 0.01
      extrap:                0.01 0.02
      fock:                  0.17 0.17
        accum:               0.00 0.00
        ao_gmat:             0.05 0.05
          start thread:      0.04 0.04
          stop thread:       0.00 0.00
        init pmax:           0.01 0.00
        local data:          0.00 0.00
        setup:               0.04 0.05
        sum:                 0.00 0.00
        symm:                0.06 0.06
  input:                     0.13 0.12

  End Time: Sat Apr  6 14:02:23 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2v1.qci0000644001335200001440000000003110250460747021362 0ustar  cljanssusersmethod: mp2
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2v2.in0000644001335200001440000000145210250460747021225 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = D2H
  angstroms = yes
  { atoms geometry } = {
     C [  0.0000   1.0094   0.0000 ]
     C [  0.0000  -1.0094   0.0000 ]
     H [  0.9174   1.6662   0.0000 ]
     H [ -0.9174  -1.6662   0.0000 ]
     H [  0.9174  -1.6662   0.0000 ]
     H [ -0.9174   1.6662   0.0000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  savestate = no
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    nfzc = 2
    nfzv = 2
    method = mp
    algorithm = v2
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2v2.out0000644001335200001440000001560410250460747021432 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:02:23 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/3-21g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(SO):             7     4     0     2     0     2     7     4
  Maximum orthogonalization residual = 3.24125
  Minimum orthogonalization residual = 0.0547209
  docc = [ 3 1 0 0 0 1 2 1 ]
  nbasis = 26

  Molecular formula C2H4

  MPQC options:
    matrixkit     = 
    filename      = mbpt_mp2v2
    restart_file  = mbpt_mp2v2.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v2)
  Distribution of basis functions between nodes:
     26
   nproc  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      26       14       4       6      0      16     2     2  
  Memory available per node:      16000000 Bytes
  Total memory used per node:     135004 Bytes
  Memory required for one pass:   135004 Bytes
  Minimum memory required:        34524 Bytes
  Batch size:                     6
  npass = 1 rest = 0

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 80610 bytes
  integral cache = 15913774 bytes
  nuclear repulsion energy =   26.3555332531

                 21556 integrals
  iter     1 energy =  -76.8243749043 delta = 1.79716e-01
                 22939 integrals
  iter     2 energy =  -77.3365579427 delta = 6.02281e-02
                 21920 integrals
  iter     3 energy =  -77.3520793275 delta = 1.29418e-02
                 23332 integrals
  iter     4 energy =  -77.3534382711 delta = 3.38740e-03
                 22096 integrals
  iter     5 energy =  -77.3535159962 delta = 1.09708e-03
                 23565 integrals
  iter     6 energy =  -77.3535183440 delta = 1.78527e-04
                 23797 integrals
  iter     7 energy =  -77.3535183577 delta = 9.39277e-06
                 21928 integrals
  iter     8 energy =  -77.3535183571 delta = 2.70518e-06
                 24144 integrals
  iter     9 energy =  -77.3535183581 delta = 3.21725e-07
                 24269 integrals
  iter    10 energy =  -77.3535183581 delta = 1.52249e-08

  HOMO is     1 B1u =  -0.270241
  LUMO is     1 B3g =   0.056498

  total scf energy =  -77.3535183581
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 22050
  Number of shell quartets for which AO integrals
  were computed: 18936
  ROHF energy [au]:                   -77.353518358080
  OPT1 energy [au]:                   -77.583796085179
  OPT2 second order correction [au]:   -0.230277727098
  OPT2 energy [au]:                   -77.583796085179
  ZAPT2 correlation energy [au]:       -0.230277727098
  ZAPT2 energy [au]:                  -77.583796085179

  Value of the MolecularEnergy:  -77.5837960852

  MBPT2:
    Function Parameters:
      value_accuracy    = 5.782629e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: C2H4
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [   -0.0000000000     1.0094000000     0.0000000000]
           2     C [   -0.0000000000    -1.0094000000     0.0000000000]
           3     H [    0.9174000000     1.6662000000     0.0000000000]
           4     H [   -0.9174000000    -1.6662000000     0.0000000000]
           5     H [    0.9174000000    -1.6662000000     0.0000000000]
           6     H [   -0.9174000000     1.6662000000     0.0000000000]
        }
      )
      Atomic Masses:
         12.00000   12.00000    1.00783    1.00783    1.00783
          1.00783

    GaussianBasisSet:
      nbasis = 26
      nshell = 14
      nprim  = 24
      name = "3-21G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 5.782629e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: C2H4
        molecule: (
          symmetry = d2h
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     C [   -0.0000000000     1.0094000000     0.0000000000]
             2     C [   -0.0000000000    -1.0094000000     0.0000000000]
             3     H [    0.9174000000     1.6662000000     0.0000000000]
             4     H [   -0.9174000000    -1.6662000000     0.0000000000]
             5     H [    0.9174000000    -1.6662000000     0.0000000000]
             6     H [   -0.9174000000     1.6662000000     0.0000000000]
          }
        )
        Atomic Masses:
           12.00000   12.00000    1.00783    1.00783    1.00783
            1.00783

      GaussianBasisSet:
        nbasis = 26
        nshell = 14
        nprim  = 24
        name = "3-21G"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 8
        docc = [ 3 1 0 0 0 1 2 1 ]


                              CPU Wall
mpqc:                        0.81 0.80
  calc:                      0.68 0.67
    4. quart. tr.:           0.00 0.00
    RS loop:                 0.45 0.44
      2. quart. tr.:         0.01 0.02
      3. quart. tr.:         0.00 0.00
      PQ loop:               0.43 0.41
        1. quart. tr.:       0.06 0.06
        erep:                0.31 0.29
      bzerofast trans_int1:  0.00 0.00
      bzerofast trans_int2:  0.00 0.00
    compute ecorr:           0.00 0.00
    global sum trans_int4:   0.00 0.00
    vector:                  0.22 0.21
      density:               0.03 0.00
      evals:                 0.00 0.01
      extrap:                0.02 0.02
      fock:                  0.16 0.17
        accum:               0.00 0.00
        ao_gmat:             0.06 0.05
          start thread:      0.06 0.04
          stop thread:       0.00 0.00
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.05 0.05
        sum:                 0.00 0.00
        symm:                0.04 0.06
  input:                     0.12 0.12

  End Time: Sat Apr  6 14:02:24 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2v2.qci0000644001335200001440000000003110250460747021363 0ustar  cljanssusersmethod: mp2
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2v2_mp.in0000644001335200001440000000144710250460747021725 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = D2H
  angstroms = yes
  { atoms geometry } = {
     C [  0.0000   1.0094   0.0000 ]
     C [  0.0000  -1.0094   0.0000 ]
     H [  0.9174   1.6662   0.0000 ]
     H [ -0.9174  -1.6662   0.0000 ]
     H [  0.9174  -1.6662   0.0000 ]
     H [ -0.9174   1.6662   0.0000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  savestate = no
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 40000
    nfzc = 2
    nfzv = 2
    method = mp
    algorithm = v2
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2v2_mp.out0000644001335200001440000001715410250460747022130 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:02:24 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/3-21g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(SO):             7     4     0     2     0     2     7     4
  Maximum orthogonalization residual = 3.24125
  Minimum orthogonalization residual = 0.0547209
  docc = [ 3 1 0 0 0 1 2 1 ]
  nbasis = 26

  Molecular formula C2H4

  MPQC options:
    matrixkit     = 
    filename      = mbpt_mp2v2_mp
    restart_file  = mbpt_mp2v2_mp.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v2)
  Distribution of basis functions between nodes:
     26
   nproc  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      26       14       4       6      0      16     2     2  
  Memory available per node:      40000 Bytes
  Total memory used per node:     34524 Bytes
  Memory required for one pass:   135004 Bytes
  Minimum memory required:        34524 Bytes
  Batch size:                     1
  npass = 6 rest = 0

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 80610 bytes
  integral cache = 15913774 bytes
  nuclear repulsion energy =   26.3555332531

                 21556 integrals
  iter     1 energy =  -76.8243749043 delta = 1.79716e-01
                 22939 integrals
  iter     2 energy =  -77.3365579427 delta = 6.02281e-02
                 21920 integrals
  iter     3 energy =  -77.3520793275 delta = 1.29418e-02
                 23332 integrals
  iter     4 energy =  -77.3534382711 delta = 3.38740e-03
                 22096 integrals
  iter     5 energy =  -77.3535159962 delta = 1.09708e-03
                 23565 integrals
  iter     6 energy =  -77.3535183440 delta = 1.78527e-04
                 23797 integrals
  iter     7 energy =  -77.3535183577 delta = 9.39277e-06
                 21928 integrals
  iter     8 energy =  -77.3535183571 delta = 2.70518e-06
                 24144 integrals
  iter     9 energy =  -77.3535183581 delta = 3.21725e-07
                 24269 integrals
  iter    10 energy =  -77.3535183581 delta = 1.52249e-08

  HOMO is     1 B1u =  -0.270241
  LUMO is     1 B3g =   0.056498

  total scf energy =  -77.3535183581
  Int2eV3: wanted more storage than given
    given  storage = 5476
    build  storage = 5888
    shift  storage = 1944
    used   storage = 40200
    O(N)   storage = 112
    O(N^2) storage = 32256

  Partial correlation energy for pass 0:
    restart_ecorr      =  -0.0035236774
    restart_orbital_v2 = 1
  Partial correlation energy for pass 1:
    restart_ecorr      =  -0.0119609373
    restart_orbital_v2 = 2
  Partial correlation energy for pass 2:
    restart_ecorr      =  -0.0288332194
    restart_orbital_v2 = 3
  Partial correlation energy for pass 3:
    restart_ecorr      =  -0.0585177790
    restart_orbital_v2 = 4
  Partial correlation energy for pass 4:
    restart_ecorr      =  -0.1056083666
    restart_orbital_v2 = 5
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 132300
  Number of shell quartets for which AO integrals
  were computed: 113616
  ROHF energy [au]:                   -77.353518358080
  OPT1 energy [au]:                   -77.583796085179
  OPT2 second order correction [au]:   -0.230277727098
  OPT2 energy [au]:                   -77.583796085179
  ZAPT2 correlation energy [au]:       -0.230277727098
  ZAPT2 energy [au]:                  -77.583796085179

  Value of the MolecularEnergy:  -77.5837960852

  MBPT2:
    Function Parameters:
      value_accuracy    = 5.782629e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: C2H4
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [   -0.0000000000     1.0094000000     0.0000000000]
           2     C [   -0.0000000000    -1.0094000000     0.0000000000]
           3     H [    0.9174000000     1.6662000000     0.0000000000]
           4     H [   -0.9174000000    -1.6662000000     0.0000000000]
           5     H [    0.9174000000    -1.6662000000     0.0000000000]
           6     H [   -0.9174000000     1.6662000000     0.0000000000]
        }
      )
      Atomic Masses:
         12.00000   12.00000    1.00783    1.00783    1.00783
          1.00783

    GaussianBasisSet:
      nbasis = 26
      nshell = 14
      nprim  = 24
      name = "3-21G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 5.782629e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: C2H4
        molecule: (
          symmetry = d2h
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     C [   -0.0000000000     1.0094000000     0.0000000000]
             2     C [   -0.0000000000    -1.0094000000     0.0000000000]
             3     H [    0.9174000000     1.6662000000     0.0000000000]
             4     H [   -0.9174000000    -1.6662000000     0.0000000000]
             5     H [    0.9174000000    -1.6662000000     0.0000000000]
             6     H [   -0.9174000000     1.6662000000     0.0000000000]
          }
        )
        Atomic Masses:
           12.00000   12.00000    1.00783    1.00783    1.00783
            1.00783

      GaussianBasisSet:
        nbasis = 26
        nshell = 14
        nprim  = 24
        name = "3-21G"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 8
        docc = [ 3 1 0 0 0 1 2 1 ]


                              CPU Wall
mpqc:                        2.86 2.83
  calc:                      2.72 2.71
    4. quart. tr.:           0.00 0.00
    RS loop:                 2.48 2.48
      2. quart. tr.:         0.01 0.03
      3. quart. tr.:         0.01 0.01
      PQ loop:               2.38 2.41
        1. quart. tr.:       0.41 0.31
        erep:                1.56 1.74
      bzerofast trans_int1:  0.02 0.00
      bzerofast trans_int2:  0.01 0.01
    compute ecorr:           0.00 0.00
    global sum trans_int4:   0.00 0.00
    vector:                  0.22 0.21
      density:               0.02 0.00
      evals:                 0.01 0.01
      extrap:                0.01 0.02
      fock:                  0.17 0.17
        accum:               0.00 0.00
        ao_gmat:             0.06 0.05
          start thread:      0.06 0.04
          stop thread:       0.00 0.00
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.05 0.05
        sum:                 0.00 0.00
        symm:                0.06 0.06
  input:                     0.13 0.12

  End Time: Sat Apr  6 14:02:27 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2v2_mp.qci0000644001335200001440000000003110250460747022057 0ustar  cljanssusersmethod: mp2
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2v2lb.in0000644001335200001440000000145410250460747021545 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = D2H
  angstroms = yes
  { atoms geometry } = {
     C [  0.0000   1.0094   0.0000 ]
     C [  0.0000  -1.0094   0.0000 ]
     H [  0.9174   1.6662   0.0000 ]
     H [ -0.9174  -1.6662   0.0000 ]
     H [  0.9174  -1.6662   0.0000 ]
     H [ -0.9174   1.6662   0.0000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  savestate = no
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    nfzc = 2
    nfzv = 2
    method = mp
    algorithm = v2lb
    reference: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2v2lb.out0000644001335200001440000001553710250460747021755 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:02:27 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/3-21g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(SO):             7     4     0     2     0     2     7     4
  Maximum orthogonalization residual = 3.24125
  Minimum orthogonalization residual = 0.0547209
  docc = [ 3 1 0 0 0 1 2 1 ]
  nbasis = 26

  Molecular formula C2H4

  MPQC options:
    matrixkit     = 
    filename      = mbpt_mp2v2lb
    restart_file  = mbpt_mp2v2lb.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2v2lb)
  nproc = 1
  Distribution of basis functions between nodes:
     26
  New distribution of basis functions between nodes:
     26
  Computed batchsize: 6
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      0     26       14       4       6      0      16     2     2  
  Using 16000000 bytes of memory
  Memory allocated: 16000000
  Memory used     : 99700.000000

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 80610 bytes
  integral cache = 15913774 bytes
  nuclear repulsion energy =   26.3555332531

                 21556 integrals
  iter     1 energy =  -76.8243749043 delta = 1.79716e-01
                 22939 integrals
  iter     2 energy =  -77.3365579427 delta = 6.02281e-02
                 21920 integrals
  iter     3 energy =  -77.3520793275 delta = 1.29418e-02
                 23332 integrals
  iter     4 energy =  -77.3534382711 delta = 3.38740e-03
                 22096 integrals
  iter     5 energy =  -77.3535159962 delta = 1.09708e-03
                 23565 integrals
  iter     6 energy =  -77.3535183440 delta = 1.78527e-04
                 23797 integrals
  iter     7 energy =  -77.3535183577 delta = 9.39277e-06
                 21928 integrals
  iter     8 energy =  -77.3535183571 delta = 2.70518e-06
                 24144 integrals
  iter     9 energy =  -77.3535183581 delta = 3.21725e-07
                 24269 integrals
  iter    10 energy =  -77.3535183581 delta = 1.52249e-08

  HOMO is     1 B1u =  -0.270241
  LUMO is     1 B3g =   0.056498

  total scf energy =  -77.3535183581
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 22050
  Number of shell quartets for which AO integrals
  were computed: 18936
  ROHF energy [au]:                   -77.353518358080
  OPT1 energy [au]:                   -77.583796085179
  OPT2 second order correction [au]:   -0.230277727098
  OPT2 energy [au]:                   -77.583796085179
  ZAPT2 correlation energy [au]:       -0.230277727098
  ZAPT2 energy [au]:                  -77.583796085179

  Value of the MolecularEnergy:  -77.5837960852

  MBPT2:
    Function Parameters:
      value_accuracy    = 5.782629e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: C2H4
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [   -0.0000000000     1.0094000000     0.0000000000]
           2     C [   -0.0000000000    -1.0094000000     0.0000000000]
           3     H [    0.9174000000     1.6662000000     0.0000000000]
           4     H [   -0.9174000000    -1.6662000000     0.0000000000]
           5     H [    0.9174000000    -1.6662000000     0.0000000000]
           6     H [   -0.9174000000     1.6662000000     0.0000000000]
        }
      )
      Atomic Masses:
         12.00000   12.00000    1.00783    1.00783    1.00783
          1.00783

    GaussianBasisSet:
      nbasis = 26
      nshell = 14
      nprim  = 24
      name = "3-21G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 5.782629e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: C2H4
        molecule: (
          symmetry = d2h
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     C [   -0.0000000000     1.0094000000     0.0000000000]
             2     C [   -0.0000000000    -1.0094000000     0.0000000000]
             3     H [    0.9174000000     1.6662000000     0.0000000000]
             4     H [   -0.9174000000    -1.6662000000     0.0000000000]
             5     H [    0.9174000000    -1.6662000000     0.0000000000]
             6     H [   -0.9174000000     1.6662000000     0.0000000000]
          }
        )
        Atomic Masses:
           12.00000   12.00000    1.00783    1.00783    1.00783
            1.00783

      GaussianBasisSet:
        nbasis = 26
        nshell = 14
        nprim  = 24
        name = "3-21G"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 8
        docc = [ 3 1 0 0 0 1 2 1 ]


                              CPU Wall
mpqc:                        0.85 0.84
  calc:                      0.72 0.71
    4. quart. tr.:           0.00 0.00
    RS loop:                 0.48 0.48
      2. quart. tr.:         0.00 0.02
      3. quart. tr.:         0.00 0.00
      PQ loop:               0.47 0.45
        1. quart. tr.:       0.07 0.10
        erep:                0.33 0.30
      bzerofast trans_int1:  0.00 0.00
      bzerofast trans_int2:  0.00 0.00
    compute ecorr:           0.00 0.00
    global sum trans_int4:   0.00 0.00
    vector:                  0.23 0.21
      density:               0.00 0.00
      evals:                 0.02 0.01
      extrap:                0.01 0.02
      fock:                  0.17 0.17
        accum:               0.00 0.00
        ao_gmat:             0.05 0.05
          start thread:      0.05 0.04
          stop thread:       0.00 0.00
        init pmax:           0.00 0.00
        local data:          0.02 0.00
        setup:               0.04 0.05
        sum:                 0.00 0.00
        symm:                0.06 0.06
  input:                     0.12 0.12

  End Time: Sat Apr  6 14:02:28 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_mp2v2lb.qci0000644001335200001440000000003110250460747021701 0ustar  cljanssusersmethod: mp2
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_opt12v1.in0000644001335200001440000000150510250460747021472 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = D2H
  angstroms = yes
  { atoms geometry } = {
     C [  0.0000   1.0094   0.0000 ]
     C [  0.0000  -1.0094   0.0000 ]
     H [  0.9174   1.6662   0.0000 ]
     H [ -0.9174  -1.6662   0.0000 ]
     H [  0.9174  -1.6662   0.0000 ]
     H [ -0.9174   1.6662   0.0000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  savestate = no
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    nfzc = 2
    nfzv = 2
    method = opt1
    algorithm = v1
    reference: (
      multiplicity = 3
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_opt12v1.out0000644001335200001440000001477710250460747021712 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:02:28 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/3-21g.kv.

  HSOSSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(SO):             7     4     0     2     0     2     7     4
  Maximum orthogonalization residual = 3.24125
  Minimum orthogonalization residual = 0.0547209
  docc = [ 3 1 0 0 0 0 2 1 ]
  socc = [ 0 0 0 1 0 1 0 0 ]

  Molecular formula C2H4

  MPQC options:
    matrixkit     = 
    filename      = mbpt_opt12v1
    restart_file  = mbpt_opt12v1.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v1)
  nproc = 1
  Memory available per node:      16000000 Bytes
  Total memory used per node:     157932 Bytes
  Memory required for one pass:   157932 Bytes
  Minimum memory required:        43740 Bytes
  Batch size:                     7
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
     1      0     26      14       4       5       2     17     2     2  

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =   26.3555332531

  iter     1 energy =  -76.8939307079 delta = 1.76549e-01
  iter     2 energy =  -77.4049323475 delta = 5.03208e-02
  iter     3 energy =  -77.4170628380 delta = 1.22849e-02
  iter     4 energy =  -77.4187845578 delta = 5.20928e-03
  iter     5 energy =  -77.4190161477 delta = 1.76724e-03
  iter     6 energy =  -77.4190429039 delta = 6.32269e-04
  iter     7 energy =  -77.4190450503 delta = 1.67963e-04
  iter     8 energy =  -77.4190452657 delta = 5.63239e-05
  iter     9 energy =  -77.4190452840 delta = 1.25150e-05
  iter    10 energy =  -77.4190452846 delta = 3.32511e-06
  iter    11 energy =  -77.4190452844 delta = 8.65068e-07
  iter    12 energy =  -77.4190452843 delta = 2.42893e-07
  iter    13 energy =  -77.4190452844 delta = 7.20205e-08
  iter    14 energy =  -77.4190452844 delta = 2.37810e-08

  HOMO is     1 B3g =  -0.052322
  LUMO is     3 B2u =   0.166795

  total scf energy =  -77.4190452844
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 11025
  Number of shell quartets for which AO integrals
  were computed: 10196
  ROHF energy [au]:                   -77.419045284356
  OPT1 energy [au]:                   -77.557907841977
  OPT2 second order correction [au]:   -0.133999969281
  OPT2 energy [au]:                   -77.553045253637
  ZAPT2 correlation energy [au]:       -0.133029280854
  ZAPT2 energy [au]:                  -77.552074565211

  Value of the MolecularEnergy:  -77.5579078420

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.535177e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: C2H4
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [   -0.0000000000     1.0094000000     0.0000000000]
           2     C [   -0.0000000000    -1.0094000000     0.0000000000]
           3     H [    0.9174000000     1.6662000000     0.0000000000]
           4     H [   -0.9174000000    -1.6662000000     0.0000000000]
           5     H [    0.9174000000    -1.6662000000     0.0000000000]
           6     H [   -0.9174000000     1.6662000000     0.0000000000]
        }
      )
      Atomic Masses:
         12.00000   12.00000    1.00783    1.00783    1.00783
          1.00783

    GaussianBasisSet:
      nbasis = 26
      nshell = 14
      nprim  = 24
      name = "3-21G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.535177e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: C2H4
        molecule: (
          symmetry = d2h
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     C [   -0.0000000000     1.0094000000     0.0000000000]
             2     C [   -0.0000000000    -1.0094000000     0.0000000000]
             3     H [    0.9174000000     1.6662000000     0.0000000000]
             4     H [   -0.9174000000    -1.6662000000     0.0000000000]
             5     H [    0.9174000000    -1.6662000000     0.0000000000]
             6     H [   -0.9174000000     1.6662000000     0.0000000000]
          }
        )
        Atomic Masses:
           12.00000   12.00000    1.00783    1.00783    1.00783
            1.00783

      GaussianBasisSet:
        nbasis = 26
        nshell = 14
        nprim  = 24
        name = "3-21G"
      SCF Parameters:
        maxiter = 100
        density_reset_frequency = 10
        level_shift = 0.250000

      HSOSSCF Parameters:
        charge = 0
        ndocc = 7
        nsocc = 2
        docc = [ 3 1 0 0 0 0 2 1 ]
        socc = [ 0 0 0 1 0 1 0 0 ]


                              CPU Wall
mpqc:                        0.79 0.76
  calc:                      0.65 0.64
    4. quart. tr.:           0.00 0.00
      bcast0 socc_sum:       0.00 0.00
    RS loop:                 0.16 0.15
      2. quart. tr.:         0.02 0.01
      3. quart. tr.:         0.02 0.01
      PQ loop:               0.12 0.12
      bzerofast trans_int1:  0.00 0.00
      bzerofast trans_int2:  0.00 0.00
      sum int:               0.00 0.00
    collect:                 0.00 0.00
    compute ecorr:           0.00 0.00
      sum mo_int_do_so_vir:  0.00 0.00
    vector:                  0.47 0.46
      density:               0.04 0.01
      evals:                 0.00 0.02
      extrap:                0.03 0.04
      fock:                  0.39 0.38
        start thread:        0.05 0.06
        stop thread:         0.00 0.00
  input:                     0.13 0.12

  End Time: Sat Apr  6 14:02:29 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_opt12v1.qci0000644001335200001440000000003510250460747021635 0ustar  cljanssusersmethod: opt1[2]
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_opt12v2.in0000644001335200001440000000150510250460747021473 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = D2H
  angstroms = yes
  { atoms geometry } = {
     C [  0.0000   1.0094   0.0000 ]
     C [  0.0000  -1.0094   0.0000 ]
     H [  0.9174   1.6662   0.0000 ]
     H [ -0.9174  -1.6662   0.0000 ]
     H [  0.9174  -1.6662   0.0000 ]
     H [ -0.9174   1.6662   0.0000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  savestate = no
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    nfzc = 2
    nfzv = 2
    method = opt1
    algorithm = v2
    reference: (
      multiplicity = 3
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_opt12v2.out0000644001335200001440000001540410250460747021677 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:02:29 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/3-21g.kv.

  HSOSSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(SO):             7     4     0     2     0     2     7     4
  Maximum orthogonalization residual = 3.24125
  Minimum orthogonalization residual = 0.0547209
  docc = [ 3 1 0 0 0 0 2 1 ]
  socc = [ 0 0 0 1 0 1 0 0 ]

  Molecular formula C2H4

  MPQC options:
    matrixkit     = 
    filename      = mbpt_opt12v2
    restart_file  = mbpt_opt12v2.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v2)
  Distribution of basis functions between nodes:
     26
   nproc  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      26       14       4       5      2      17     2     2  
  Memory available per node:      16000000 Bytes
  Total memory used per node:     130676 Bytes
  Memory required for one pass:   130676 Bytes
  Minimum memory required:        35636 Bytes
  Batch size:                     7
  npass = 1 rest = 0

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =   26.3555332531

  iter     1 energy =  -76.8939307079 delta = 1.76549e-01
  iter     2 energy =  -77.4049323475 delta = 5.03208e-02
  iter     3 energy =  -77.4170628380 delta = 1.22849e-02
  iter     4 energy =  -77.4187845578 delta = 5.20928e-03
  iter     5 energy =  -77.4190161477 delta = 1.76724e-03
  iter     6 energy =  -77.4190429039 delta = 6.32269e-04
  iter     7 energy =  -77.4190450503 delta = 1.67963e-04
  iter     8 energy =  -77.4190452657 delta = 5.63239e-05
  iter     9 energy =  -77.4190452840 delta = 1.25150e-05
  iter    10 energy =  -77.4190452846 delta = 3.32511e-06
  iter    11 energy =  -77.4190452844 delta = 8.65068e-07
  iter    12 energy =  -77.4190452843 delta = 2.42893e-07
  iter    13 energy =  -77.4190452844 delta = 7.20205e-08
  iter    14 energy =  -77.4190452844 delta = 2.37810e-08

  HOMO is     1 B3g =  -0.052322
  LUMO is     3 B2u =   0.166795

  total scf energy =  -77.4190452844
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 22050
  Number of shell quartets for which AO integrals
  were computed: 18936
  ROHF energy [au]:                   -77.419045284356
  OPT1 energy [au]:                   -77.557907841977
  OPT2 second order correction [au]:   -0.133999969281
  OPT2 energy [au]:                   -77.553045253637
  ZAPT2 correlation energy [au]:       -0.133029280854
  ZAPT2 energy [au]:                  -77.552074565211

  Value of the MolecularEnergy:  -77.5579078420

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.535177e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: C2H4
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [   -0.0000000000     1.0094000000     0.0000000000]
           2     C [   -0.0000000000    -1.0094000000     0.0000000000]
           3     H [    0.9174000000     1.6662000000     0.0000000000]
           4     H [   -0.9174000000    -1.6662000000     0.0000000000]
           5     H [    0.9174000000    -1.6662000000     0.0000000000]
           6     H [   -0.9174000000     1.6662000000     0.0000000000]
        }
      )
      Atomic Masses:
         12.00000   12.00000    1.00783    1.00783    1.00783
          1.00783

    GaussianBasisSet:
      nbasis = 26
      nshell = 14
      nprim  = 24
      name = "3-21G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.535177e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: C2H4
        molecule: (
          symmetry = d2h
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     C [   -0.0000000000     1.0094000000     0.0000000000]
             2     C [   -0.0000000000    -1.0094000000     0.0000000000]
             3     H [    0.9174000000     1.6662000000     0.0000000000]
             4     H [   -0.9174000000    -1.6662000000     0.0000000000]
             5     H [    0.9174000000    -1.6662000000     0.0000000000]
             6     H [   -0.9174000000     1.6662000000     0.0000000000]
          }
        )
        Atomic Masses:
           12.00000   12.00000    1.00783    1.00783    1.00783
            1.00783

      GaussianBasisSet:
        nbasis = 26
        nshell = 14
        nprim  = 24
        name = "3-21G"
      SCF Parameters:
        maxiter = 100
        density_reset_frequency = 10
        level_shift = 0.250000

      HSOSSCF Parameters:
        charge = 0
        ndocc = 7
        nsocc = 2
        docc = [ 3 1 0 0 0 0 2 1 ]
        socc = [ 0 0 0 1 0 1 0 0 ]


                                     CPU Wall
mpqc:                               1.06 1.06
  calc:                             0.93 0.93
    4. quart. tr.:                  0.00 0.00
    RS loop:                        0.45 0.45
      2. quart. tr.:                0.02 0.02
      3. quart. tr.:                0.00 0.01
      PQ loop:                      0.42 0.42
        1. quart. tr.:              0.02 0.06
        erep:                       0.33 0.29
      bzerofast trans_int1:         0.00 0.00
      bzerofast trans_int2:         0.00 0.00
    compute ecorr:                  0.00 0.00
      global sum mo_int_do_so_vir:  0.00 0.00
    global sum socc_sum:            0.00 0.00
    global sum trans_int4:          0.00 0.00
    vector:                         0.46 0.46
      density:                      0.00 0.01
      evals:                        0.03 0.02
      extrap:                       0.04 0.04
      fock:                         0.37 0.38
        start thread:               0.08 0.06
        stop thread:                0.00 0.00
  input:                            0.13 0.12

  End Time: Sat Apr  6 14:02:30 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_opt12v2.qci0000644001335200001440000000003510250460747021636 0ustar  cljanssusersmethod: opt1[2]
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_opt12v2lb.in0000644001335200001440000000150710250460747022013 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = D2H
  angstroms = yes
  { atoms geometry } = {
     C [  0.0000   1.0094   0.0000 ]
     C [  0.0000  -1.0094   0.0000 ]
     H [  0.9174   1.6662   0.0000 ]
     H [ -0.9174  -1.6662   0.0000 ]
     H [  0.9174  -1.6662   0.0000 ]
     H [ -0.9174   1.6662   0.0000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  savestate = no
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    nfzc = 2
    nfzv = 2
    method = opt1
    algorithm = v2lb
    reference: (
      multiplicity = 3
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_opt12v2lb.out0000644001335200001440000001534010250460747022214 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:02:30 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/3-21g.kv.

  HSOSSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(SO):             7     4     0     2     0     2     7     4
  Maximum orthogonalization residual = 3.24125
  Minimum orthogonalization residual = 0.0547209
  docc = [ 3 1 0 0 0 0 2 1 ]
  socc = [ 0 0 0 1 0 1 0 0 ]

  Molecular formula C2H4

  MPQC options:
    matrixkit     = 
    filename      = mbpt_opt12v2lb
    restart_file  = mbpt_opt12v2lb.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2v2lb)
  nproc = 1
  Distribution of basis functions between nodes:
     26
  New distribution of basis functions between nodes:
     26
  Computed batchsize: 7
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      0     26       14       4       5      2      17     2     2  
  Using 16000000 bytes of memory
  Memory allocated: 16000000
  Memory used     : 135724.000000

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =   26.3555332531

  iter     1 energy =  -76.8939307079 delta = 1.76549e-01
  iter     2 energy =  -77.4049323475 delta = 5.03208e-02
  iter     3 energy =  -77.4170628380 delta = 1.22849e-02
  iter     4 energy =  -77.4187845578 delta = 5.20928e-03
  iter     5 energy =  -77.4190161477 delta = 1.76724e-03
  iter     6 energy =  -77.4190429039 delta = 6.32269e-04
  iter     7 energy =  -77.4190450503 delta = 1.67963e-04
  iter     8 energy =  -77.4190452657 delta = 5.63239e-05
  iter     9 energy =  -77.4190452840 delta = 1.25150e-05
  iter    10 energy =  -77.4190452846 delta = 3.32511e-06
  iter    11 energy =  -77.4190452844 delta = 8.65068e-07
  iter    12 energy =  -77.4190452843 delta = 2.42893e-07
  iter    13 energy =  -77.4190452844 delta = 7.20205e-08
  iter    14 energy =  -77.4190452844 delta = 2.37810e-08

  HOMO is     1 B3g =  -0.052322
  LUMO is     3 B2u =   0.166795

  total scf energy =  -77.4190452844
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 22050
  Number of shell quartets for which AO integrals
  were computed: 18936
  ROHF energy [au]:                   -77.419045284356
  OPT1 energy [au]:                   -77.557907841977
  OPT2 second order correction [au]:   -0.133999969281
  OPT2 energy [au]:                   -77.553045253637
  ZAPT2 correlation energy [au]:       -0.133029280854
  ZAPT2 energy [au]:                  -77.552074565211

  Value of the MolecularEnergy:  -77.5579078420

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.535177e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: C2H4
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [   -0.0000000000     1.0094000000     0.0000000000]
           2     C [   -0.0000000000    -1.0094000000     0.0000000000]
           3     H [    0.9174000000     1.6662000000     0.0000000000]
           4     H [   -0.9174000000    -1.6662000000     0.0000000000]
           5     H [    0.9174000000    -1.6662000000     0.0000000000]
           6     H [   -0.9174000000     1.6662000000     0.0000000000]
        }
      )
      Atomic Masses:
         12.00000   12.00000    1.00783    1.00783    1.00783
          1.00783

    GaussianBasisSet:
      nbasis = 26
      nshell = 14
      nprim  = 24
      name = "3-21G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.535177e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: C2H4
        molecule: (
          symmetry = d2h
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     C [   -0.0000000000     1.0094000000     0.0000000000]
             2     C [   -0.0000000000    -1.0094000000     0.0000000000]
             3     H [    0.9174000000     1.6662000000     0.0000000000]
             4     H [   -0.9174000000    -1.6662000000     0.0000000000]
             5     H [    0.9174000000    -1.6662000000     0.0000000000]
             6     H [   -0.9174000000     1.6662000000     0.0000000000]
          }
        )
        Atomic Masses:
           12.00000   12.00000    1.00783    1.00783    1.00783
            1.00783

      GaussianBasisSet:
        nbasis = 26
        nshell = 14
        nprim  = 24
        name = "3-21G"
      SCF Parameters:
        maxiter = 100
        density_reset_frequency = 10
        level_shift = 0.250000

      HSOSSCF Parameters:
        charge = 0
        ndocc = 7
        nsocc = 2
        docc = [ 3 1 0 0 0 0 2 1 ]
        socc = [ 0 0 0 1 0 1 0 0 ]


                                     CPU Wall
mpqc:                               1.10 1.09
  calc:                             0.98 0.97
    4. quart. tr.:                  0.01 0.00
    RS loop:                        0.48 0.49
      2. quart. tr.:                0.01 0.02
      3. quart. tr.:                0.02 0.01
      PQ loop:                      0.44 0.45
        1. quart. tr.:              0.13 0.10
        erep:                       0.29 0.29
      bzerofast trans_int1:         0.00 0.00
      bzerofast trans_int2:         0.00 0.00
    compute ecorr:                  0.00 0.00
      global sum mo_int_do_so_vir:  0.00 0.00
    global sum socc_sum:            0.00 0.00
    global sum trans_int4:          0.00 0.00
    vector:                         0.47 0.46
      density:                      0.03 0.01
      evals:                        0.00 0.02
      extrap:                       0.06 0.04
      fock:                         0.37 0.38
        start thread:               0.07 0.06
        stop thread:                0.00 0.00
  input:                            0.12 0.12

  End Time: Sat Apr  6 14:02:31 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_opt12v2lb.qci0000644001335200001440000000003510250460747022154 0ustar  cljanssusersmethod: opt1[2]
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_opt22v1.in0000644001335200001440000000150510250460747021473 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = D2H
  angstroms = yes
  { atoms geometry } = {
     C [  0.0000   1.0094   0.0000 ]
     C [  0.0000  -1.0094   0.0000 ]
     H [  0.9174   1.6662   0.0000 ]
     H [ -0.9174  -1.6662   0.0000 ]
     H [  0.9174  -1.6662   0.0000 ]
     H [ -0.9174   1.6662   0.0000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  savestate = no
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    nfzc = 2
    nfzv = 2
    method = opt2
    algorithm = v1
    reference: (
      multiplicity = 3
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_opt22v1.out0000644001335200001440000001477710250460747021713 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:02:31 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/3-21g.kv.

  HSOSSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(SO):             7     4     0     2     0     2     7     4
  Maximum orthogonalization residual = 3.24125
  Minimum orthogonalization residual = 0.0547209
  docc = [ 3 1 0 0 0 0 2 1 ]
  socc = [ 0 0 0 1 0 1 0 0 ]

  Molecular formula C2H4

  MPQC options:
    matrixkit     = 
    filename      = mbpt_opt22v1
    restart_file  = mbpt_opt22v1.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v1)
  nproc = 1
  Memory available per node:      16000000 Bytes
  Total memory used per node:     157932 Bytes
  Memory required for one pass:   157932 Bytes
  Minimum memory required:        43740 Bytes
  Batch size:                     7
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
     1      0     26      14       4       5       2     17     2     2  

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =   26.3555332531

  iter     1 energy =  -76.8939307079 delta = 1.76549e-01
  iter     2 energy =  -77.4049323475 delta = 5.03208e-02
  iter     3 energy =  -77.4170628380 delta = 1.22849e-02
  iter     4 energy =  -77.4187845578 delta = 5.20928e-03
  iter     5 energy =  -77.4190161477 delta = 1.76724e-03
  iter     6 energy =  -77.4190429039 delta = 6.32269e-04
  iter     7 energy =  -77.4190450503 delta = 1.67963e-04
  iter     8 energy =  -77.4190452657 delta = 5.63239e-05
  iter     9 energy =  -77.4190452840 delta = 1.25150e-05
  iter    10 energy =  -77.4190452846 delta = 3.32511e-06
  iter    11 energy =  -77.4190452844 delta = 8.65068e-07
  iter    12 energy =  -77.4190452843 delta = 2.42893e-07
  iter    13 energy =  -77.4190452844 delta = 7.20205e-08
  iter    14 energy =  -77.4190452844 delta = 2.37810e-08

  HOMO is     1 B3g =  -0.052322
  LUMO is     3 B2u =   0.166795

  total scf energy =  -77.4190452844
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 11025
  Number of shell quartets for which AO integrals
  were computed: 10196
  ROHF energy [au]:                   -77.419045284356
  OPT1 energy [au]:                   -77.557907841977
  OPT2 second order correction [au]:   -0.133999969281
  OPT2 energy [au]:                   -77.553045253637
  ZAPT2 correlation energy [au]:       -0.133029280854
  ZAPT2 energy [au]:                  -77.552074565211

  Value of the MolecularEnergy:  -77.5530452536

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.535177e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: C2H4
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [   -0.0000000000     1.0094000000     0.0000000000]
           2     C [   -0.0000000000    -1.0094000000     0.0000000000]
           3     H [    0.9174000000     1.6662000000     0.0000000000]
           4     H [   -0.9174000000    -1.6662000000     0.0000000000]
           5     H [    0.9174000000    -1.6662000000     0.0000000000]
           6     H [   -0.9174000000     1.6662000000     0.0000000000]
        }
      )
      Atomic Masses:
         12.00000   12.00000    1.00783    1.00783    1.00783
          1.00783

    GaussianBasisSet:
      nbasis = 26
      nshell = 14
      nprim  = 24
      name = "3-21G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.535177e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: C2H4
        molecule: (
          symmetry = d2h
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     C [   -0.0000000000     1.0094000000     0.0000000000]
             2     C [   -0.0000000000    -1.0094000000     0.0000000000]
             3     H [    0.9174000000     1.6662000000     0.0000000000]
             4     H [   -0.9174000000    -1.6662000000     0.0000000000]
             5     H [    0.9174000000    -1.6662000000     0.0000000000]
             6     H [   -0.9174000000     1.6662000000     0.0000000000]
          }
        )
        Atomic Masses:
           12.00000   12.00000    1.00783    1.00783    1.00783
            1.00783

      GaussianBasisSet:
        nbasis = 26
        nshell = 14
        nprim  = 24
        name = "3-21G"
      SCF Parameters:
        maxiter = 100
        density_reset_frequency = 10
        level_shift = 0.250000

      HSOSSCF Parameters:
        charge = 0
        ndocc = 7
        nsocc = 2
        docc = [ 3 1 0 0 0 0 2 1 ]
        socc = [ 0 0 0 1 0 1 0 0 ]


                              CPU Wall
mpqc:                        0.73 0.76
  calc:                      0.59 0.64
    4. quart. tr.:           0.00 0.00
      bcast0 socc_sum:       0.00 0.00
    RS loop:                 0.09 0.15
      2. quart. tr.:         0.01 0.01
      3. quart. tr.:         0.01 0.01
      PQ loop:               0.07 0.12
      bzerofast trans_int1:  0.00 0.00
      bzerofast trans_int2:  0.00 0.00
      sum int:               0.00 0.00
    collect:                 0.00 0.00
    compute ecorr:           0.00 0.00
      sum mo_int_do_so_vir:  0.00 0.00
    vector:                  0.48 0.46
      density:               0.01 0.01
      evals:                 0.04 0.02
      extrap:                0.04 0.04
      fock:                  0.37 0.37
        start thread:        0.06 0.06
        stop thread:         0.00 0.00
  input:                     0.13 0.12

  End Time: Sat Apr  6 14:02:32 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_opt22v1.qci0000644001335200001440000000003510250460747021636 0ustar  cljanssusersmethod: opt2[2]
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_opt22v2.in0000644001335200001440000000150510250460747021474 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = D2H
  angstroms = yes
  { atoms geometry } = {
     C [  0.0000   1.0094   0.0000 ]
     C [  0.0000  -1.0094   0.0000 ]
     H [  0.9174   1.6662   0.0000 ]
     H [ -0.9174  -1.6662   0.0000 ]
     H [  0.9174  -1.6662   0.0000 ]
     H [ -0.9174   1.6662   0.0000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  savestate = no
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    nfzc = 2
    nfzv = 2
    method = opt2
    algorithm = v2
    reference: (
      multiplicity = 3
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_opt22v2.out0000644001335200001440000001540410250460747021700 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:02:32 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/3-21g.kv.

  HSOSSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(SO):             7     4     0     2     0     2     7     4
  Maximum orthogonalization residual = 3.24125
  Minimum orthogonalization residual = 0.0547209
  docc = [ 3 1 0 0 0 0 2 1 ]
  socc = [ 0 0 0 1 0 1 0 0 ]

  Molecular formula C2H4

  MPQC options:
    matrixkit     = 
    filename      = mbpt_opt22v2
    restart_file  = mbpt_opt22v2.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v2)
  Distribution of basis functions between nodes:
     26
   nproc  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      26       14       4       5      2      17     2     2  
  Memory available per node:      16000000 Bytes
  Total memory used per node:     130676 Bytes
  Memory required for one pass:   130676 Bytes
  Minimum memory required:        35636 Bytes
  Batch size:                     7
  npass = 1 rest = 0

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =   26.3555332531

  iter     1 energy =  -76.8939307079 delta = 1.76549e-01
  iter     2 energy =  -77.4049323475 delta = 5.03208e-02
  iter     3 energy =  -77.4170628380 delta = 1.22849e-02
  iter     4 energy =  -77.4187845578 delta = 5.20928e-03
  iter     5 energy =  -77.4190161477 delta = 1.76724e-03
  iter     6 energy =  -77.4190429039 delta = 6.32269e-04
  iter     7 energy =  -77.4190450503 delta = 1.67963e-04
  iter     8 energy =  -77.4190452657 delta = 5.63239e-05
  iter     9 energy =  -77.4190452840 delta = 1.25150e-05
  iter    10 energy =  -77.4190452846 delta = 3.32511e-06
  iter    11 energy =  -77.4190452844 delta = 8.65068e-07
  iter    12 energy =  -77.4190452843 delta = 2.42893e-07
  iter    13 energy =  -77.4190452844 delta = 7.20205e-08
  iter    14 energy =  -77.4190452844 delta = 2.37810e-08

  HOMO is     1 B3g =  -0.052322
  LUMO is     3 B2u =   0.166795

  total scf energy =  -77.4190452844
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 22050
  Number of shell quartets for which AO integrals
  were computed: 18936
  ROHF energy [au]:                   -77.419045284356
  OPT1 energy [au]:                   -77.557907841977
  OPT2 second order correction [au]:   -0.133999969281
  OPT2 energy [au]:                   -77.553045253637
  ZAPT2 correlation energy [au]:       -0.133029280854
  ZAPT2 energy [au]:                  -77.552074565211

  Value of the MolecularEnergy:  -77.5530452536

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.535177e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: C2H4
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [   -0.0000000000     1.0094000000     0.0000000000]
           2     C [   -0.0000000000    -1.0094000000     0.0000000000]
           3     H [    0.9174000000     1.6662000000     0.0000000000]
           4     H [   -0.9174000000    -1.6662000000     0.0000000000]
           5     H [    0.9174000000    -1.6662000000     0.0000000000]
           6     H [   -0.9174000000     1.6662000000     0.0000000000]
        }
      )
      Atomic Masses:
         12.00000   12.00000    1.00783    1.00783    1.00783
          1.00783

    GaussianBasisSet:
      nbasis = 26
      nshell = 14
      nprim  = 24
      name = "3-21G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.535177e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: C2H4
        molecule: (
          symmetry = d2h
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     C [   -0.0000000000     1.0094000000     0.0000000000]
             2     C [   -0.0000000000    -1.0094000000     0.0000000000]
             3     H [    0.9174000000     1.6662000000     0.0000000000]
             4     H [   -0.9174000000    -1.6662000000     0.0000000000]
             5     H [    0.9174000000    -1.6662000000     0.0000000000]
             6     H [   -0.9174000000     1.6662000000     0.0000000000]
          }
        )
        Atomic Masses:
           12.00000   12.00000    1.00783    1.00783    1.00783
            1.00783

      GaussianBasisSet:
        nbasis = 26
        nshell = 14
        nprim  = 24
        name = "3-21G"
      SCF Parameters:
        maxiter = 100
        density_reset_frequency = 10
        level_shift = 0.250000

      HSOSSCF Parameters:
        charge = 0
        ndocc = 7
        nsocc = 2
        docc = [ 3 1 0 0 0 0 2 1 ]
        socc = [ 0 0 0 1 0 1 0 0 ]


                                     CPU Wall
mpqc:                               1.11 1.06
  calc:                             0.99 0.93
    4. quart. tr.:                  0.00 0.00
    RS loop:                        0.45 0.45
      2. quart. tr.:                0.05 0.02
      3. quart. tr.:                0.00 0.01
      PQ loop:                      0.40 0.42
        1. quart. tr.:              0.03 0.06
        erep:                       0.29 0.29
      bzerofast trans_int1:         0.00 0.00
      bzerofast trans_int2:         0.00 0.00
    compute ecorr:                  0.00 0.00
      global sum mo_int_do_so_vir:  0.00 0.00
    global sum socc_sum:            0.00 0.00
    global sum trans_int4:          0.00 0.00
    vector:                         0.52 0.46
      density:                      0.03 0.01
      evals:                        0.02 0.02
      extrap:                       0.07 0.04
      fock:                         0.38 0.38
        start thread:               0.09 0.06
        stop thread:                0.00 0.00
  input:                            0.12 0.12

  End Time: Sat Apr  6 14:02:33 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_opt22v2.qci0000644001335200001440000000003510250460747021637 0ustar  cljanssusersmethod: opt2[2]
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_opt22v2lb.in0000644001335200001440000000150710250460747022014 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = D2H
  angstroms = yes
  { atoms geometry } = {
     C [  0.0000   1.0094   0.0000 ]
     C [  0.0000  -1.0094   0.0000 ]
     H [  0.9174   1.6662   0.0000 ]
     H [ -0.9174  -1.6662   0.0000 ]
     H [  0.9174  -1.6662   0.0000 ]
     H [ -0.9174   1.6662   0.0000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  savestate = no
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    nfzc = 2
    nfzv = 2
    method = opt2
    algorithm = v2lb
    reference: (
      multiplicity = 3
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_opt22v2lb.out0000644001335200001440000001534010250460747022215 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:02:33 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/3-21g.kv.

  HSOSSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(SO):             7     4     0     2     0     2     7     4
  Maximum orthogonalization residual = 3.24125
  Minimum orthogonalization residual = 0.0547209
  docc = [ 3 1 0 0 0 0 2 1 ]
  socc = [ 0 0 0 1 0 1 0 0 ]

  Molecular formula C2H4

  MPQC options:
    matrixkit     = 
    filename      = mbpt_opt22v2lb
    restart_file  = mbpt_opt22v2lb.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2v2lb)
  nproc = 1
  Distribution of basis functions between nodes:
     26
  New distribution of basis functions between nodes:
     26
  Computed batchsize: 7
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      0     26       14       4       5      2      17     2     2  
  Using 16000000 bytes of memory
  Memory allocated: 16000000
  Memory used     : 135724.000000

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =   26.3555332531

  iter     1 energy =  -76.8939307079 delta = 1.76549e-01
  iter     2 energy =  -77.4049323475 delta = 5.03208e-02
  iter     3 energy =  -77.4170628380 delta = 1.22849e-02
  iter     4 energy =  -77.4187845578 delta = 5.20928e-03
  iter     5 energy =  -77.4190161477 delta = 1.76724e-03
  iter     6 energy =  -77.4190429039 delta = 6.32269e-04
  iter     7 energy =  -77.4190450503 delta = 1.67963e-04
  iter     8 energy =  -77.4190452657 delta = 5.63239e-05
  iter     9 energy =  -77.4190452840 delta = 1.25150e-05
  iter    10 energy =  -77.4190452846 delta = 3.32511e-06
  iter    11 energy =  -77.4190452844 delta = 8.65068e-07
  iter    12 energy =  -77.4190452843 delta = 2.42893e-07
  iter    13 energy =  -77.4190452844 delta = 7.20205e-08
  iter    14 energy =  -77.4190452844 delta = 2.37810e-08

  HOMO is     1 B3g =  -0.052322
  LUMO is     3 B2u =   0.166795

  total scf energy =  -77.4190452844
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 22050
  Number of shell quartets for which AO integrals
  were computed: 18936
  ROHF energy [au]:                   -77.419045284356
  OPT1 energy [au]:                   -77.557907841977
  OPT2 second order correction [au]:   -0.133999969281
  OPT2 energy [au]:                   -77.553045253637
  ZAPT2 correlation energy [au]:       -0.133029280854
  ZAPT2 energy [au]:                  -77.552074565211

  Value of the MolecularEnergy:  -77.5530452536

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.535177e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: C2H4
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [   -0.0000000000     1.0094000000     0.0000000000]
           2     C [   -0.0000000000    -1.0094000000     0.0000000000]
           3     H [    0.9174000000     1.6662000000     0.0000000000]
           4     H [   -0.9174000000    -1.6662000000     0.0000000000]
           5     H [    0.9174000000    -1.6662000000     0.0000000000]
           6     H [   -0.9174000000     1.6662000000     0.0000000000]
        }
      )
      Atomic Masses:
         12.00000   12.00000    1.00783    1.00783    1.00783
          1.00783

    GaussianBasisSet:
      nbasis = 26
      nshell = 14
      nprim  = 24
      name = "3-21G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.535177e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: C2H4
        molecule: (
          symmetry = d2h
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     C [   -0.0000000000     1.0094000000     0.0000000000]
             2     C [   -0.0000000000    -1.0094000000     0.0000000000]
             3     H [    0.9174000000     1.6662000000     0.0000000000]
             4     H [   -0.9174000000    -1.6662000000     0.0000000000]
             5     H [    0.9174000000    -1.6662000000     0.0000000000]
             6     H [   -0.9174000000     1.6662000000     0.0000000000]
          }
        )
        Atomic Masses:
           12.00000   12.00000    1.00783    1.00783    1.00783
            1.00783

      GaussianBasisSet:
        nbasis = 26
        nshell = 14
        nprim  = 24
        name = "3-21G"
      SCF Parameters:
        maxiter = 100
        density_reset_frequency = 10
        level_shift = 0.250000

      HSOSSCF Parameters:
        charge = 0
        ndocc = 7
        nsocc = 2
        docc = [ 3 1 0 0 0 0 2 1 ]
        socc = [ 0 0 0 1 0 1 0 0 ]


                                     CPU Wall
mpqc:                               1.10 1.10
  calc:                             0.98 0.97
    4. quart. tr.:                  0.01 0.00
    RS loop:                        0.48 0.49
      2. quart. tr.:                0.02 0.02
      3. quart. tr.:                0.00 0.01
      PQ loop:                      0.46 0.45
        1. quart. tr.:              0.09 0.10
        erep:                       0.32 0.29
      bzerofast trans_int1:         0.00 0.00
      bzerofast trans_int2:         0.00 0.00
    compute ecorr:                  0.00 0.00
      global sum mo_int_do_so_vir:  0.00 0.00
    global sum socc_sum:            0.00 0.00
    global sum trans_int4:          0.00 0.00
    vector:                         0.47 0.46
      density:                      0.02 0.01
      evals:                        0.01 0.02
      extrap:                       0.07 0.04
      fock:                         0.36 0.38
        start thread:               0.05 0.06
        stop thread:                0.00 0.00
  input:                            0.12 0.12

  End Time: Sat Apr  6 14:02:34 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_opt22v2lb.qci0000644001335200001440000000003510250460747022155 0ustar  cljanssusersmethod: opt2[2]
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_zapt2v1.in0000644001335200001440000000150510250460747021565 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = D2H
  angstroms = yes
  { atoms geometry } = {
     C [  0.0000   1.0094   0.0000 ]
     C [  0.0000  -1.0094   0.0000 ]
     H [  0.9174   1.6662   0.0000 ]
     H [ -0.9174  -1.6662   0.0000 ]
     H [  0.9174  -1.6662   0.0000 ]
     H [ -0.9174   1.6662   0.0000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  savestate = no
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    nfzc = 2
    nfzv = 2
    method = zapt
    algorithm = v1
    reference: (
      multiplicity = 3
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_zapt2v1.out0000644001335200001440000001477710250460747022005 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:02:34 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/3-21g.kv.

  HSOSSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(SO):             7     4     0     2     0     2     7     4
  Maximum orthogonalization residual = 3.24125
  Minimum orthogonalization residual = 0.0547209
  docc = [ 3 1 0 0 0 0 2 1 ]
  socc = [ 0 0 0 1 0 1 0 0 ]

  Molecular formula C2H4

  MPQC options:
    matrixkit     = 
    filename      = mbpt_zapt2v1
    restart_file  = mbpt_zapt2v1.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v1)
  nproc = 1
  Memory available per node:      16000000 Bytes
  Total memory used per node:     157932 Bytes
  Memory required for one pass:   157932 Bytes
  Minimum memory required:        43740 Bytes
  Batch size:                     7
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
     1      0     26      14       4       5       2     17     2     2  

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =   26.3555332531

  iter     1 energy =  -76.8939307079 delta = 1.76549e-01
  iter     2 energy =  -77.4049323475 delta = 5.03208e-02
  iter     3 energy =  -77.4170628380 delta = 1.22849e-02
  iter     4 energy =  -77.4187845578 delta = 5.20928e-03
  iter     5 energy =  -77.4190161477 delta = 1.76724e-03
  iter     6 energy =  -77.4190429039 delta = 6.32269e-04
  iter     7 energy =  -77.4190450503 delta = 1.67963e-04
  iter     8 energy =  -77.4190452657 delta = 5.63239e-05
  iter     9 energy =  -77.4190452840 delta = 1.25150e-05
  iter    10 energy =  -77.4190452846 delta = 3.32511e-06
  iter    11 energy =  -77.4190452844 delta = 8.65068e-07
  iter    12 energy =  -77.4190452843 delta = 2.42893e-07
  iter    13 energy =  -77.4190452844 delta = 7.20205e-08
  iter    14 energy =  -77.4190452844 delta = 2.37810e-08

  HOMO is     1 B3g =  -0.052322
  LUMO is     3 B2u =   0.166795

  total scf energy =  -77.4190452844
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 11025
  Number of shell quartets for which AO integrals
  were computed: 10196
  ROHF energy [au]:                   -77.419045284356
  OPT1 energy [au]:                   -77.557907841977
  OPT2 second order correction [au]:   -0.133999969281
  OPT2 energy [au]:                   -77.553045253637
  ZAPT2 correlation energy [au]:       -0.133029280854
  ZAPT2 energy [au]:                  -77.552074565211

  Value of the MolecularEnergy:  -77.5520745652

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.535177e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: C2H4
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [   -0.0000000000     1.0094000000     0.0000000000]
           2     C [   -0.0000000000    -1.0094000000     0.0000000000]
           3     H [    0.9174000000     1.6662000000     0.0000000000]
           4     H [   -0.9174000000    -1.6662000000     0.0000000000]
           5     H [    0.9174000000    -1.6662000000     0.0000000000]
           6     H [   -0.9174000000     1.6662000000     0.0000000000]
        }
      )
      Atomic Masses:
         12.00000   12.00000    1.00783    1.00783    1.00783
          1.00783

    GaussianBasisSet:
      nbasis = 26
      nshell = 14
      nprim  = 24
      name = "3-21G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.535177e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: C2H4
        molecule: (
          symmetry = d2h
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     C [   -0.0000000000     1.0094000000     0.0000000000]
             2     C [   -0.0000000000    -1.0094000000     0.0000000000]
             3     H [    0.9174000000     1.6662000000     0.0000000000]
             4     H [   -0.9174000000    -1.6662000000     0.0000000000]
             5     H [    0.9174000000    -1.6662000000     0.0000000000]
             6     H [   -0.9174000000     1.6662000000     0.0000000000]
          }
        )
        Atomic Masses:
           12.00000   12.00000    1.00783    1.00783    1.00783
            1.00783

      GaussianBasisSet:
        nbasis = 26
        nshell = 14
        nprim  = 24
        name = "3-21G"
      SCF Parameters:
        maxiter = 100
        density_reset_frequency = 10
        level_shift = 0.250000

      HSOSSCF Parameters:
        charge = 0
        ndocc = 7
        nsocc = 2
        docc = [ 3 1 0 0 0 0 2 1 ]
        socc = [ 0 0 0 1 0 1 0 0 ]


                              CPU Wall
mpqc:                        0.74 0.76
  calc:                      0.62 0.64
    4. quart. tr.:           0.00 0.00
      bcast0 socc_sum:       0.00 0.00
    RS loop:                 0.14 0.15
      2. quart. tr.:         0.00 0.01
      3. quart. tr.:         0.01 0.01
      PQ loop:               0.12 0.12
      bzerofast trans_int1:  0.00 0.00
      bzerofast trans_int2:  0.00 0.00
      sum int:               0.00 0.00
    collect:                 0.00 0.00
    compute ecorr:           0.00 0.00
      sum mo_int_do_so_vir:  0.00 0.00
    vector:                  0.46 0.46
      density:               0.03 0.01
      evals:                 0.00 0.02
      extrap:                0.02 0.04
      fock:                  0.39 0.38
        start thread:        0.05 0.06
        stop thread:         0.00 0.00
  input:                     0.12 0.12

  End Time: Sat Apr  6 14:02:35 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_zapt2v1.qci0000644001335200001440000000003310250460747021726 0ustar  cljanssusersmethod: zapt2
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_zapt2v2.in0000644001335200001440000000150510250460747021566 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = D2H
  angstroms = yes
  { atoms geometry } = {
     C [  0.0000   1.0094   0.0000 ]
     C [  0.0000  -1.0094   0.0000 ]
     H [  0.9174   1.6662   0.0000 ]
     H [ -0.9174  -1.6662   0.0000 ]
     H [  0.9174  -1.6662   0.0000 ]
     H [ -0.9174   1.6662   0.0000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  savestate = no
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    nfzc = 2
    nfzv = 2
    method = zapt
    algorithm = v2
    reference: (
      multiplicity = 3
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_zapt2v2.out0000644001335200001440000001540410250460747021772 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:02:35 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/3-21g.kv.

  HSOSSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(SO):             7     4     0     2     0     2     7     4
  Maximum orthogonalization residual = 3.24125
  Minimum orthogonalization residual = 0.0547209
  docc = [ 3 1 0 0 0 0 2 1 ]
  socc = [ 0 0 0 1 0 1 0 0 ]

  Molecular formula C2H4

  MPQC options:
    matrixkit     = 
    filename      = mbpt_zapt2v2
    restart_file  = mbpt_zapt2v2.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v2)
  Distribution of basis functions between nodes:
     26
   nproc  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      26       14       4       5      2      17     2     2  
  Memory available per node:      16000000 Bytes
  Total memory used per node:     130676 Bytes
  Memory required for one pass:   130676 Bytes
  Minimum memory required:        35636 Bytes
  Batch size:                     7
  npass = 1 rest = 0

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =   26.3555332531

  iter     1 energy =  -76.8939307079 delta = 1.76549e-01
  iter     2 energy =  -77.4049323475 delta = 5.03208e-02
  iter     3 energy =  -77.4170628380 delta = 1.22849e-02
  iter     4 energy =  -77.4187845578 delta = 5.20928e-03
  iter     5 energy =  -77.4190161477 delta = 1.76724e-03
  iter     6 energy =  -77.4190429039 delta = 6.32269e-04
  iter     7 energy =  -77.4190450503 delta = 1.67963e-04
  iter     8 energy =  -77.4190452657 delta = 5.63239e-05
  iter     9 energy =  -77.4190452840 delta = 1.25150e-05
  iter    10 energy =  -77.4190452846 delta = 3.32511e-06
  iter    11 energy =  -77.4190452844 delta = 8.65068e-07
  iter    12 energy =  -77.4190452843 delta = 2.42893e-07
  iter    13 energy =  -77.4190452844 delta = 7.20205e-08
  iter    14 energy =  -77.4190452844 delta = 2.37810e-08

  HOMO is     1 B3g =  -0.052322
  LUMO is     3 B2u =   0.166795

  total scf energy =  -77.4190452844
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 22050
  Number of shell quartets for which AO integrals
  were computed: 18936
  ROHF energy [au]:                   -77.419045284356
  OPT1 energy [au]:                   -77.557907841977
  OPT2 second order correction [au]:   -0.133999969281
  OPT2 energy [au]:                   -77.553045253637
  ZAPT2 correlation energy [au]:       -0.133029280854
  ZAPT2 energy [au]:                  -77.552074565211

  Value of the MolecularEnergy:  -77.5520745652

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.535177e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: C2H4
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [   -0.0000000000     1.0094000000     0.0000000000]
           2     C [   -0.0000000000    -1.0094000000     0.0000000000]
           3     H [    0.9174000000     1.6662000000     0.0000000000]
           4     H [   -0.9174000000    -1.6662000000     0.0000000000]
           5     H [    0.9174000000    -1.6662000000     0.0000000000]
           6     H [   -0.9174000000     1.6662000000     0.0000000000]
        }
      )
      Atomic Masses:
         12.00000   12.00000    1.00783    1.00783    1.00783
          1.00783

    GaussianBasisSet:
      nbasis = 26
      nshell = 14
      nprim  = 24
      name = "3-21G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.535177e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: C2H4
        molecule: (
          symmetry = d2h
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     C [   -0.0000000000     1.0094000000     0.0000000000]
             2     C [   -0.0000000000    -1.0094000000     0.0000000000]
             3     H [    0.9174000000     1.6662000000     0.0000000000]
             4     H [   -0.9174000000    -1.6662000000     0.0000000000]
             5     H [    0.9174000000    -1.6662000000     0.0000000000]
             6     H [   -0.9174000000     1.6662000000     0.0000000000]
          }
        )
        Atomic Masses:
           12.00000   12.00000    1.00783    1.00783    1.00783
            1.00783

      GaussianBasisSet:
        nbasis = 26
        nshell = 14
        nprim  = 24
        name = "3-21G"
      SCF Parameters:
        maxiter = 100
        density_reset_frequency = 10
        level_shift = 0.250000

      HSOSSCF Parameters:
        charge = 0
        ndocc = 7
        nsocc = 2
        docc = [ 3 1 0 0 0 0 2 1 ]
        socc = [ 0 0 0 1 0 1 0 0 ]


                                     CPU Wall
mpqc:                               1.06 1.06
  calc:                             0.92 0.93
    4. quart. tr.:                  0.00 0.00
    RS loop:                        0.45 0.45
      2. quart. tr.:                0.01 0.02
      3. quart. tr.:                0.00 0.01
      PQ loop:                      0.43 0.42
        1. quart. tr.:              0.06 0.06
        erep:                       0.34 0.29
      bzerofast trans_int1:         0.00 0.00
      bzerofast trans_int2:         0.00 0.00
    compute ecorr:                  0.00 0.00
      global sum mo_int_do_so_vir:  0.00 0.00
    global sum socc_sum:            0.00 0.00
    global sum trans_int4:          0.00 0.00
    vector:                         0.46 0.46
      density:                      0.00 0.01
      evals:                        0.03 0.02
      extrap:                       0.01 0.04
      fock:                         0.37 0.38
        start thread:               0.07 0.06
        stop thread:                0.00 0.00
  input:                            0.13 0.12

  End Time: Sat Apr  6 14:02:36 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_zapt2v2.qci0000644001335200001440000000003310250460747021727 0ustar  cljanssusersmethod: zapt2
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_zapt2v2lb.in0000644001335200001440000000150710250460747022106 0ustar  cljanssusers% molecule specification
molecule: (
  symmetry = D2H
  angstroms = yes
  { atoms geometry } = {
     C [  0.0000   1.0094   0.0000 ]
     C [  0.0000  -1.0094   0.0000 ]
     H [  0.9174   1.6662   0.0000 ]
     H [ -0.9174  -1.6662   0.0000 ]
     H [  0.9174  -1.6662   0.0000 ]
     H [ -0.9174   1.6662   0.0000 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  savestate = no
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    nfzc = 2
    nfzv = 2
    method = zapt
    algorithm = v2lb
    reference: (
      multiplicity = 3
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_zapt2v2lb.out0000644001335200001440000001534010250460747022307 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:02:36 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/3-21g.kv.

  HSOSSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(SO):             7     4     0     2     0     2     7     4
  Maximum orthogonalization residual = 3.24125
  Minimum orthogonalization residual = 0.0547209
  docc = [ 3 1 0 0 0 0 2 1 ]
  socc = [ 0 0 0 1 0 1 0 0 ]

  Molecular formula C2H4

  MPQC options:
    matrixkit     = 
    filename      = mbpt_zapt2v2lb
    restart_file  = mbpt_zapt2v2lb.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2v2lb)
  nproc = 1
  Distribution of basis functions between nodes:
     26
  New distribution of basis functions between nodes:
     26
  Computed batchsize: 7
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      0     26       14       4       5      2      17     2     2  
  Using 16000000 bytes of memory
  Memory allocated: 16000000
  Memory used     : 135724.000000

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =   26.3555332531

  iter     1 energy =  -76.8939307079 delta = 1.76549e-01
  iter     2 energy =  -77.4049323475 delta = 5.03208e-02
  iter     3 energy =  -77.4170628380 delta = 1.22849e-02
  iter     4 energy =  -77.4187845578 delta = 5.20928e-03
  iter     5 energy =  -77.4190161477 delta = 1.76724e-03
  iter     6 energy =  -77.4190429039 delta = 6.32269e-04
  iter     7 energy =  -77.4190450503 delta = 1.67963e-04
  iter     8 energy =  -77.4190452657 delta = 5.63239e-05
  iter     9 energy =  -77.4190452840 delta = 1.25150e-05
  iter    10 energy =  -77.4190452846 delta = 3.32511e-06
  iter    11 energy =  -77.4190452844 delta = 8.65068e-07
  iter    12 energy =  -77.4190452843 delta = 2.42893e-07
  iter    13 energy =  -77.4190452844 delta = 7.20205e-08
  iter    14 energy =  -77.4190452844 delta = 2.37810e-08

  HOMO is     1 B3g =  -0.052322
  LUMO is     3 B2u =   0.166795

  total scf energy =  -77.4190452844
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 22050
  Number of shell quartets for which AO integrals
  were computed: 18936
  ROHF energy [au]:                   -77.419045284356
  OPT1 energy [au]:                   -77.557907841977
  OPT2 second order correction [au]:   -0.133999969281
  OPT2 energy [au]:                   -77.553045253637
  ZAPT2 correlation energy [au]:       -0.133029280854
  ZAPT2 energy [au]:                  -77.552074565211

  Value of the MolecularEnergy:  -77.5520745652

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.535177e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: C2H4
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [   -0.0000000000     1.0094000000     0.0000000000]
           2     C [   -0.0000000000    -1.0094000000     0.0000000000]
           3     H [    0.9174000000     1.6662000000     0.0000000000]
           4     H [   -0.9174000000    -1.6662000000     0.0000000000]
           5     H [    0.9174000000    -1.6662000000     0.0000000000]
           6     H [   -0.9174000000     1.6662000000     0.0000000000]
        }
      )
      Atomic Masses:
         12.00000   12.00000    1.00783    1.00783    1.00783
          1.00783

    GaussianBasisSet:
      nbasis = 26
      nshell = 14
      nprim  = 24
      name = "3-21G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.535177e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: C2H4
        molecule: (
          symmetry = d2h
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     C [   -0.0000000000     1.0094000000     0.0000000000]
             2     C [   -0.0000000000    -1.0094000000     0.0000000000]
             3     H [    0.9174000000     1.6662000000     0.0000000000]
             4     H [   -0.9174000000    -1.6662000000     0.0000000000]
             5     H [    0.9174000000    -1.6662000000     0.0000000000]
             6     H [   -0.9174000000     1.6662000000     0.0000000000]
          }
        )
        Atomic Masses:
           12.00000   12.00000    1.00783    1.00783    1.00783
            1.00783

      GaussianBasisSet:
        nbasis = 26
        nshell = 14
        nprim  = 24
        name = "3-21G"
      SCF Parameters:
        maxiter = 100
        density_reset_frequency = 10
        level_shift = 0.250000

      HSOSSCF Parameters:
        charge = 0
        ndocc = 7
        nsocc = 2
        docc = [ 3 1 0 0 0 0 2 1 ]
        socc = [ 0 0 0 1 0 1 0 0 ]


                                     CPU Wall
mpqc:                               1.09 1.11
  calc:                             0.96 0.96
    4. quart. tr.:                  0.00 0.00
    RS loop:                        0.48 0.48
      2. quart. tr.:                0.02 0.02
      3. quart. tr.:                0.02 0.01
      PQ loop:                      0.43 0.45
        1. quart. tr.:              0.09 0.10
        erep:                       0.29 0.29
      bzerofast trans_int1:         0.00 0.00
      bzerofast trans_int2:         0.00 0.00
    compute ecorr:                  0.00 0.00
      global sum mo_int_do_so_vir:  0.00 0.00
    global sum socc_sum:            0.00 0.00
    global sum trans_int4:          0.00 0.00
    vector:                         0.46 0.46
      density:                      0.00 0.01
      evals:                        0.02 0.02
      extrap:                       0.04 0.04
      fock:                         0.39 0.38
        start thread:               0.08 0.06
        stop thread:                0.00 0.00
  input:                            0.12 0.12

  End Time: Sat Apr  6 14:02:37 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/mbpt_zapt2v2lb.qci0000644001335200001440000000003310250460747022245 0ustar  cljanssusersmethod: zapt2
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_clhf.in0000644001335200001440000000133710250460747021676 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.37000000 ]
    H     [     0.78000000     0.00000000    -0.18000000 ]
    H     [    -0.78000000     0.00000000    -0.18000000 ]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_clhf.out0000644001335200001440000001630710250460747022102 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:02:37 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 7967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.47996
        Minimum orthogonalization residual = 0.0185137
        The number of electrons in the projected density = 9.99141

  docc = [ 3 0 1 1 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = methods_clhf
    restart_file  = methods_clhf.ckpt
    restart       = yes
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 260598 bytes
  integral cache = 15731962 bytes
  nuclear repulsion energy =    9.2104861547

                 76145 integrals
  iter     1 energy =  -75.7276575587 delta = 9.87174e-02
                 76172 integrals
  iter     2 energy =  -76.0318682623 delta = 3.60528e-02
                 76171 integrals
  iter     3 energy =  -76.0441318909 delta = 6.50469e-03
                 76172 integrals
  iter     4 energy =  -76.0456955236 delta = 2.48502e-03
                 76171 integrals
  iter     5 energy =  -76.0460183748 delta = 9.27005e-04
                 76171 integrals
  iter     6 energy =  -76.0460720019 delta = 5.84309e-04
                 76172 integrals
  iter     7 energy =  -76.0460723562 delta = 3.85365e-05
                 76172 integrals
  iter     8 energy =  -76.0460723962 delta = 1.26316e-05
                 76171 integrals
  iter     9 energy =  -76.0460723998 delta = 3.94928e-06
                 76172 integrals
  iter    10 energy =  -76.0460723999 delta = 9.46720e-07
                 76171 integrals
  iter    11 energy =  -76.0460723999 delta = 1.55578e-07
                 76172 integrals
  iter    12 energy =  -76.0460723999 delta = 3.08652e-08

  HOMO is     1  B2 =  -0.497991
  LUMO is     4  A1 =   0.151783

  total scf energy =  -76.0460723999

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0075629124
       2   H   0.0183224837  -0.0000000000  -0.0037814562
       3   H  -0.0183224837  -0.0000000000  -0.0037814562

  Value of the MolecularEnergy:  -76.0460723999


  Gradient of the MolecularEnergy:
      1   -0.0000000000
      2    0.0000000000
      3    0.0075629124
      4    0.0183224837
      5   -0.0000000000
      6   -0.0037814562
      7   -0.0183224837
      8   -0.0000000000
      9   -0.0037814562

  Function Parameters:
    value_accuracy    = 9.036492e-09 (1.000000e-08) (computed)
    gradient_accuracy = 9.036492e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

  GaussianBasisSet:
    nbasis = 30
    nshell = 13
    nprim  = 24
    name = "6-311G**"
  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

                               CPU Wall
mpqc:                         0.71 0.77
  calc:                       0.50 0.55
    compute gradient:         0.23 0.24
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  0.19 0.20
        contribution:         0.08 0.10
          start thread:       0.08 0.08
          stop thread:        0.00 0.02
        setup:                0.11 0.10
    vector:                   0.27 0.31
      density:                0.01 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.02
      fock:                   0.21 0.26
        accum:                0.00 0.00
        ao_gmat:              0.10 0.14
          start thread:       0.10 0.13
          stop thread:        0.00 0.02
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.05 0.05
        sum:                  0.00 0.00
        symm:                 0.05 0.06
  input:                      0.21 0.22
    vector:                   0.04 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.03 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01

  End Time: Sat Apr  6 14:02:38 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_clhf.qci0000644001335200001440000000003610250460747022037 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_clks_b3lyp.in0000644001335200001440000000171710250460747023031 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.37000000 ]
    H     [     0.78000000     0.00000000    -0.18000000 ]
    H     [    -0.78000000     0.00000000    -0.18000000 ]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    functional: (
     coefs = [ 0.8 0.72 0.19 0.81]
     a0 = 0.2
     funcs: [
        : ()
        : ()
        : ()
        : ()
       ]
     )
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_clks_b3lyp.out0000644001335200001440000002066410250460747023234 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:02:38 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 7967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.47996
        Minimum orthogonalization residual = 0.0185137
        The number of electrons in the projected density = 9.99141

  docc = [ 3 0 1 1 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = methods_clks_b3lyp
    restart_file  = methods_clks_b3lyp.ckpt
    restart       = yes
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57949
    max nsh/cell = 13
  integral intermediate storage = 260598 bytes
  integral cache = 15731962 bytes
  nuclear repulsion energy =    9.2104861547

  Total integration points = 4049
  Integrated electron density error = -0.000245176044
  iter     1 energy =  -76.0522605781 delta = 9.87174e-02
  Total integration points = 11317
  Integrated electron density error = -0.000007832966
  iter     2 energy =  -76.3999442637 delta = 4.55324e-02
  Total integration points = 11317
  Integrated electron density error = -0.000011352812
  iter     3 energy =  -76.3981096574 delta = 1.01903e-02
  Total integration points = 11317
  Integrated electron density error = -0.000008771473
  iter     4 energy =  -76.4093610886 delta = 5.31525e-03
  Total integration points = 46071
  Integrated electron density error = 0.000000612983
  iter     5 energy =  -76.4094943757 delta = 5.11205e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000612765
  iter     6 energy =  -76.4094975452 delta = 8.08642e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000612545
  iter     7 energy =  -76.4094975519 delta = 7.12030e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000612545
  iter     8 energy =  -76.4094975520 delta = 5.92782e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000612545
  iter     9 energy =  -76.4094975520 delta = 3.26563e-08

  HOMO is     1  B2 =  -0.294739
  LUMO is     4  A1 =   0.034084

  total scf energy =  -76.4094975520

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57949
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000612737
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0189178257
       2   H   0.0006002553   0.0000000000   0.0094589128
       3   H  -0.0006002553  -0.0000000000   0.0094589128

  Value of the MolecularEnergy:  -76.4094975520


  Gradient of the MolecularEnergy:
      1   -0.0000000000
      2    0.0000000000
      3   -0.0189178257
      4    0.0006002553
      5    0.0000000000
      6    0.0094589128
      7   -0.0006002553
      8   -0.0000000000
      9    0.0094589128

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.109985e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.109985e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.1900000000000000
          Object of type VWN3LCFunctional
        +0.8100000000000001
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         20.74 26.32
  calc:                       20.51 26.10
    compute gradient:         11.06 13.43
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.02
      overlap gradient:        0.01  0.01
      two electron gradient:  11.02 13.39
        grad:                 11.02 13.39
          integrate:          10.60 12.95
          two-body:            0.18  0.21
            contribution:      0.08  0.10
              start thread:    0.08  0.08
              stop thread:     0.00  0.02
            setup:             0.10  0.11
    vector:                    9.45 12.67
      density:                 0.00  0.00
      evals:                   0.00  0.01
      extrap:                  0.03  0.01
      fock:                    9.18 12.39
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:             8.92 12.11
        local data:            0.01  0.00
        setup:                 0.04  0.03
        start thread:          0.10  0.11
        stop thread:           0.00  0.01
        sum:                   0.00  0.00
        symm:                  0.03  0.04
  input:                       0.22  0.22
    vector:                    0.05  0.04
      density:                 0.01  0.00
      evals:                   0.01  0.00
      extrap:                  0.01  0.01
      fock:                    0.01  0.02
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.01
          start thread:        0.00  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.01  0.01
        sum:                   0.00  0.00
        symm:                  0.00  0.01

  End Time: Sat Apr  6 14:03:04 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_clks_b3lyp.qci0000644001335200001440000000003610250460747023170 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_clks_b88.in0000644001335200001440000000157310250460747022401 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.37000000 ]
    H     [     0.78000000     0.00000000    -0.18000000 ]
    H     [    -0.78000000     0.00000000    -0.18000000 ]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    functional: (
     coefs = [ 1.0 1.0 ]
     funcs: [
        : ()
        : ()
       ]
     )
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_clks_b88.out0000644001335200001440000002044610250460747022602 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:03:04 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 7967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.47996
        Minimum orthogonalization residual = 0.0185137
        The number of electrons in the projected density = 9.99141

  docc = [ 3 0 1 1 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = methods_clks_b88
    restart_file  = methods_clks_b88.ckpt
    restart       = yes
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57949
    max nsh/cell = 13
  integral intermediate storage = 260598 bytes
  integral cache = 15731962 bytes
  nuclear repulsion energy =    9.2104861547

  Total integration points = 4049
  Integrated electron density error = -0.000245176044
  iter     1 energy =  -75.7181126926 delta = 9.87174e-02
  Total integration points = 11317
  Integrated electron density error = -0.000005134390
  iter     2 energy =  -76.0656129129 delta = 4.97866e-02
  Total integration points = 11317
  Integrated electron density error = -0.000013067915
  iter     3 energy =  -76.0417998943 delta = 1.79055e-02
  Total integration points = 11317
  Integrated electron density error = -0.000008381052
  iter     4 energy =  -76.0861442193 delta = 9.95339e-03
  Total integration points = 46071
  Integrated electron density error = 0.000000623589
  iter     5 energy =  -76.0863004856 delta = 6.27195e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000623462
  iter     6 energy =  -76.0863098805 delta = 1.47920e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000623304
  iter     7 energy =  -76.0863099090 delta = 7.87519e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000623311
  iter     8 energy =  -76.0863099092 delta = 6.29846e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000623310
  iter     9 energy =  -76.0863099092 delta = 1.15336e-07

  HOMO is     1  B2 =  -0.200288
  LUMO is     4  A1 =   0.035891

  total scf energy =  -76.0863099092

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57949
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000623590
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0413257440
       2   H  -0.0140978600   0.0000000000   0.0206628720
       3   H   0.0140978601  -0.0000000000   0.0206628720

  Value of the MolecularEnergy:  -76.0863099092


  Gradient of the MolecularEnergy:
      1   -0.0000000000
      2    0.0000000000
      3   -0.0413257440
      4   -0.0140978600
      5    0.0000000000
      6    0.0206628720
      7    0.0140978601
      8   -0.0000000000
      9    0.0206628720

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 8.869680e-09 (1.000000e-08) (computed)
      gradient_accuracy = 8.869680e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         18.72 23.86
  calc:                       18.50 23.64
    compute gradient:         10.77 12.96
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  10.73 12.92
        grad:                 10.73 12.92
          integrate:          10.32 12.48
          two-body:            0.17  0.20
            contribution:      0.07  0.10
              start thread:    0.07  0.08
              stop thread:     0.00  0.02
            setup:             0.10  0.10
    vector:                    7.73 10.68
      density:                 0.02  0.00
      evals:                   0.00  0.01
      extrap:                  0.04  0.02
      fock:                    7.42 10.40
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:             7.20 10.12
        local data:            0.00  0.00
        setup:                 0.01  0.03
        start thread:          0.10  0.10
        stop thread:           0.00  0.02
        sum:                   0.00  0.00
        symm:                  0.02  0.04
  input:                       0.21  0.22
    vector:                    0.04  0.04
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.01
      fock:                    0.04  0.02
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.01
          start thread:        0.00  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.03  0.01
        sum:                   0.00  0.00
        symm:                  0.01  0.01

  End Time: Sat Apr  6 14:03:28 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_clks_b88.qci0000644001335200001440000000003610250460747022540 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_clks_blyp.in0000644001335200001440000000163410250460747022744 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.37000000 ]
    H     [     0.78000000     0.00000000    -0.18000000 ]
    H     [    -0.78000000     0.00000000    -0.18000000 ]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    functional: (
     coefs = [ 1.0 1.0 1.0 ]
     funcs: [
        : ()
        : ()
        : ()
       ]
     )
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_clks_blyp.out0000644001335200001440000002055410250460747023147 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:03:28 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 7967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.47996
        Minimum orthogonalization residual = 0.0185137
        The number of electrons in the projected density = 9.99141

  docc = [ 3 0 1 1 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = methods_clks_blyp
    restart_file  = methods_clks_blyp.ckpt
    restart       = yes
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57949
    max nsh/cell = 13
  integral intermediate storage = 260598 bytes
  integral cache = 15731962 bytes
  nuclear repulsion energy =    9.2104861547

  Total integration points = 4049
  Integrated electron density error = -0.000245176044
  iter     1 energy =  -76.0581370190 delta = 9.87174e-02
  Total integration points = 11317
  Integrated electron density error = -0.000005675087
  iter     2 energy =  -76.4114475147 delta = 4.91685e-02
  Total integration points = 11317
  Integrated electron density error = -0.000012542080
  iter     3 energy =  -76.3972308133 delta = 1.49140e-02
  Total integration points = 11317
  Integrated electron density error = -0.000008497783
  iter     4 energy =  -76.4268108642 delta = 8.56296e-03
  Total integration points = 46071
  Integrated electron density error = 0.000000626868
  iter     5 energy =  -76.4270809264 delta = 7.51974e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000626561
  iter     6 energy =  -76.4270913941 delta = 1.48590e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000626367
  iter     7 energy =  -76.4270914047 delta = 6.37911e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000626373
  iter     8 energy =  -76.4270914055 delta = 1.52534e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000626377
  iter     9 energy =  -76.4270914055 delta = 1.12807e-07

  HOMO is     1  B2 =  -0.232690
  LUMO is     4  A1 =   0.009257

  total scf energy =  -76.4270914055

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57949
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000626627
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0301947561
       2   H  -0.0066638770   0.0000000000   0.0150973780
       3   H   0.0066638771  -0.0000000000   0.0150973781

  Value of the MolecularEnergy:  -76.4270914055


  Gradient of the MolecularEnergy:
      1   -0.0000000000
      2    0.0000000000
      3   -0.0301947561
      4   -0.0066638770
      5    0.0000000000
      6    0.0150973780
      7    0.0066638771
      8   -0.0000000000
      9    0.0150973781

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 3.157765e-09 (1.000000e-08) (computed)
      gradient_accuracy = 3.157765e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         19.34 24.71
  calc:                       19.12 24.49
    compute gradient:         10.85 13.12
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.02
      overlap gradient:        0.01  0.01
      two electron gradient:  10.81 13.08
        grad:                 10.81 13.08
          integrate:          10.39 12.64
          two-body:            0.18  0.20
            contribution:      0.08  0.10
              start thread:    0.08  0.08
              stop thread:     0.00  0.02
            setup:             0.10  0.10
    vector:                    8.27 11.38
      density:                 0.00  0.00
      evals:                   0.00  0.01
      extrap:                  0.01  0.02
      fock:                    8.00 11.09
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:             7.73 10.81
        local data:            0.01  0.00
        setup:                 0.03  0.03
        start thread:          0.10  0.11
        stop thread:           0.00  0.01
        sum:                   0.00  0.00
        symm:                  0.04  0.04
  input:                       0.22  0.22
    vector:                    0.05  0.04
      density:                 0.00  0.00
      evals:                   0.01  0.00
      extrap:                  0.01  0.01
      fock:                    0.02  0.02
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.01
          start thread:        0.00  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.01  0.01
        sum:                   0.00  0.00
        symm:                  0.00  0.01

  End Time: Sat Apr  6 14:03:53 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_clks_blyp.qci0000644001335200001440000000003610250460747023105 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_clks_kmlyp.in0000644001335200001440000000142010406111423023106 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.37000000 ]
    H     [     0.78000000     0.00000000    -0.18000000 ]
    H     [    -0.78000000     0.00000000    -0.18000000 ]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    functional: name = "KMLYP"
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_clks_kmlyp.out0000644001335200001440000002212710406111423023316 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.1-beta

  Machine:    x86_64-unknown-linux-gnu
  User:       mlleinin@pulsar
  Start Time: Tue Feb 21 01:13:52 2006

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/atominfo.kv.
  Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/6-311gSS.kv.
      Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.2104861547

      integral intermediate storage = 16350 bytes
      integral cache = 7983202 bytes
      Beginning iterations.  Basis is STO-3G.
                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            14     2     9     5
        Maximum orthogonalization residual = 4.47996
        Minimum orthogonalization residual = 0.0185137
        The number of electrons in the projected density = 9.99141

  docc = [ 3 0 1 1 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ./methods_clks_kmlyp
    restart_file  = ./methods_clks_kmlyp.ckpt
    restart       = yes
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    9.2104861547

  integral intermediate storage = 131227 bytes
  integral cache = 15861333 bytes
  Beginning iterations.  Basis is 6-311G**.
                 76145 integrals
  Total integration points = 4009
  Integrated electron density error = -0.000247973530
  iter     1 energy =  -75.9623159954 delta = 9.87174e-02
                 76172 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000010405404
  iter     2 energy =  -76.2960938075 delta = 4.05896e-02
                 76171 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000010465398
  iter     3 energy =  -76.3023581448 delta = 6.65304e-03
                 76172 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000006139378
  iter     4 energy =  -76.3043026628 delta = 2.71135e-03
                 76171 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000006158617
  iter     5 energy =  -76.3045197799 delta = 7.81358e-04
                 76172 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000584161
  iter     6 energy =  -76.3045287464 delta = 2.29369e-04
                 76171 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000584116
  iter     7 energy =  -76.3045289135 delta = 2.90665e-05
                 76172 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000584099
  iter     8 energy =  -76.3045289193 delta = 5.45199e-06
                 76171 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000584102
  iter     9 energy =  -76.3045289194 delta = 7.80845e-07
                 76172 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000584104
  iter    10 energy =  -76.3045289194 delta = 1.17152e-07
                 76172 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000584104
  iter    11 energy =  -76.3045289194 delta = 1.03810e-08

  HOMO is     1  B2 =  -0.413927
  LUMO is     4  A1 =   0.070951

  total scf energy =  -76.3045289194

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000000583884
  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0004580726
       2   H   0.0125671877   0.0000000000  -0.0002290363
       3   H  -0.0125671877  -0.0000000000  -0.0002290363

  Value of the MolecularEnergy:  -76.3045289194


  Gradient of the MolecularEnergy:
      1   -0.0000000000
      2    0.0000000000
      3    0.0004580726
      4    0.0125671877
      5    0.0000000000
      6   -0.0002290363
      7   -0.0125671877
      8   -0.0000000000
      9   -0.0002290363

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.446697e-10 (1.000000e-08) (computed)
      gradient_accuracy = 6.446697e-08 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    Electronic basis:
      GaussianBasisSet:
        nbasis = 30
        nshell = 13
        nprim  = 24
        name = "6-311G**"
    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: KMLYP
      Sum of Functionals:
        +0.5570000000000001 Hartree-Fock Exchange
        +0.4430000000000000
          Object of type SlaterXFunctional
        +0.5520000000000000
          Object of type VWN1LCFunctional
        +0.4480000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         11.62 11.68
  calc:                       11.55 11.62
    compute gradient:          6.24  6.27
      nuc rep:                 0.00  0.00
      one electron gradient:   0.01  0.01
      overlap gradient:        0.00  0.00
      two electron gradient:   6.23  6.26
        grad:                  6.23  6.26
          integrate:           6.10  6.14
          two-body:            0.07  0.07
            contribution:      0.05  0.05
              start thread:    0.05  0.05
              stop thread:     0.00  0.00
            setup:             0.02  0.02
    vector:                    5.31  5.34
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.02  0.01
      fock:                    5.22  5.27
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:             5.09  5.13
        local data:            0.00  0.00
        setup:                 0.01  0.01
        start thread:          0.09  0.09
        stop thread:           0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.00  0.01
  input:                       0.07  0.07
    vector:                    0.01  0.01
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.01  0.00
      fock:                    0.00  0.01
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.00
          start thread:        0.00  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.00  0.00

  End Time: Tue Feb 21 01:14:03 2006

mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_clks_kmlyp.qci0000644001335200001440000000003610406111423023256 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_clks_lsdax.in0000644001335200001440000000140510250460747023105 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.37000000 ]
    H     [     0.78000000     0.00000000    -0.18000000 ]
    H     [    -0.78000000     0.00000000    -0.18000000 ]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    functional: ()
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_clks_lsdax.out0000644001335200001440000002034210250460747023307 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:03:53 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 7967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.47996
        Minimum orthogonalization residual = 0.0185137
        The number of electrons in the projected density = 9.99141

  docc = [ 3 0 1 1 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = methods_clks_lsdax
    restart_file  = methods_clks_lsdax.ckpt
    restart       = yes
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57949
    max nsh/cell = 13
  integral intermediate storage = 260598 bytes
  integral cache = 15731962 bytes
  nuclear repulsion energy =    9.2104861547

  Total integration points = 4049
  Integrated electron density error = -0.000245176044
  iter     1 energy =  -74.8308521799 delta = 9.87174e-02
  Total integration points = 11317
  Integrated electron density error = -0.000003149062
  iter     2 energy =  -75.1942166389 delta = 5.22679e-02
  Total integration points = 11317
  Integrated electron density error = -0.000012627139
  iter     3 energy =  -75.1644088323 delta = 1.98141e-02
  Total integration points = 11317
  Integrated electron density error = -0.000007333794
  iter     4 energy =  -75.2189545619 delta = 1.10224e-02
  Total integration points = 46071
  Integrated electron density error = 0.000000604512
  iter     5 energy =  -75.2191475775 delta = 6.14679e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000604391
  iter     6 energy =  -75.2191570220 delta = 1.48980e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000604277
  iter     7 energy =  -75.2191571413 delta = 1.63231e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000604286
  iter     8 energy =  -75.2191571432 delta = 2.36536e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000604285
  iter     9 energy =  -75.2191571432 delta = 2.92686e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000604285
  iter    10 energy =  -75.2191571432 delta = 1.28847e-08

  HOMO is     1  B2 =  -0.188974
  LUMO is     4  A1 =   0.046423

  total scf energy =  -75.2191571432

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57949
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000604546
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0415476754
       2   H  -0.0172468148   0.0000000000   0.0207738377
       3   H   0.0172468148  -0.0000000000   0.0207738377

  Value of the MolecularEnergy:  -75.2191571432


  Gradient of the MolecularEnergy:
      1   -0.0000000000
      2    0.0000000000
      3   -0.0415476754
      4   -0.0172468148
      5    0.0000000000
      6    0.0207738377
      7    0.0172468148
      8   -0.0000000000
      9    0.0207738377

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.819199e-10 (1.000000e-08) (computed)
      gradient_accuracy = 6.819199e-08 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         6.65 7.30
  calc:                       6.43 7.08
    compute gradient:         2.26 2.58
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  2.22 2.55
        grad:                 2.22 2.55
          integrate:          1.80 2.10
          two-body:           0.18 0.20
            contribution:     0.08 0.10
              start thread:   0.08 0.08
              stop thread:    0.00 0.02
            setup:            0.10 0.10
    vector:                   4.17 4.50
      density:                0.00 0.00
      evals:                  0.02 0.01
      extrap:                 0.01 0.02
      fock:                   3.89 4.22
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            3.61 3.91
        local data:           0.00 0.00
        setup:                0.03 0.04
        start thread:         0.11 0.11
        stop thread:          0.00 0.02
        sum:                  0.00 0.00
        symm:                 0.05 0.05
  input:                      0.22 0.22
    vector:                   0.04 0.04
      density:                0.00 0.00
      evals:                  0.02 0.00
      extrap:                 0.01 0.01
      fock:                   0.00 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sat Apr  6 14:04:00 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_clks_lsdax.qci0000644001335200001440000000003610250460747023252 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_clks_xa.in0000644001335200001440000000140410250460747022401 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.37000000 ]
    H     [     0.78000000     0.00000000    -0.18000000 ]
    H     [    -0.78000000     0.00000000    -0.18000000 ]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    functional: ()
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_clks_xa.out0000644001335200001440000002012010250460747022576 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:04:00 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 7967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.47996
        Minimum orthogonalization residual = 0.0185137
        The number of electrons in the projected density = 9.99141

  docc = [ 3 0 1 1 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = methods_clks_xa
    restart_file  = methods_clks_xa.ckpt
    restart       = yes
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57949
    max nsh/cell = 13
  integral intermediate storage = 260598 bytes
  integral cache = 15731962 bytes
  nuclear repulsion energy =    9.2104861547

  Total integration points = 4049
  Integrated electron density error = -0.000245176044
  iter     1 energy =  -75.2425019755 delta = 9.87174e-02
  Total integration points = 11317
  Integrated electron density error = -0.000005093384
  iter     2 energy =  -75.6107076037 delta = 4.98457e-02
  Total integration points = 11317
  Integrated electron density error = -0.000011628502
  iter     3 energy =  -75.5997961403 delta = 1.39909e-02
  Total integration points = 11317
  Integrated electron density error = -0.000007816705
  iter     4 energy =  -75.6241546528 delta = 7.98077e-03
  Total integration points = 46071
  Integrated electron density error = 0.000000615254
  iter     5 energy =  -75.6245368270 delta = 8.66972e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000615003
  iter     6 energy =  -75.6245470665 delta = 1.46251e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000614817
  iter     7 energy =  -75.6245470982 delta = 9.36997e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000614827
  iter     8 energy =  -75.6245471006 delta = 2.39263e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000614830
  iter     9 energy =  -75.6245471006 delta = 8.02171e-08

  HOMO is     1  B2 =  -0.206562
  LUMO is     4  A1 =   0.039300

  total scf energy =  -75.6245471006

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57949
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000615146
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0277402889
       2   H  -0.0074706311   0.0000000000   0.0138701445
       3   H   0.0074706311  -0.0000000000   0.0138701445

  Value of the MolecularEnergy:  -75.6245471006


  Gradient of the MolecularEnergy:
      1   -0.0000000000
      2    0.0000000000
      3   -0.0277402889
      4   -0.0074706311
      5    0.0000000000
      6    0.0138701445
      7    0.0074706311
      8   -0.0000000000
      9    0.0138701445

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.086425e-09 (1.000000e-08) (computed)
      gradient_accuracy = 6.086425e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      XalphaFunctional: alpha =   0.70000000
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         5.97 6.69
  calc:                       5.76 6.47
    compute gradient:         2.28 2.59
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  2.25 2.56
        grad:                 2.25 2.56
          integrate:          1.81 2.12
          two-body:           0.20 0.20
            contribution:     0.09 0.10
              start thread:   0.09 0.08
              stop thread:    0.00 0.02
            setup:            0.11 0.10
    vector:                   3.48 3.88
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.02 0.02
      fock:                   3.19 3.60
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            2.95 3.32
        local data:           0.00 0.00
        setup:                0.03 0.03
        start thread:         0.09 0.11
        stop thread:          0.00 0.02
        sum:                  0.00 0.00
        symm:                 0.04 0.04
  input:                      0.21 0.22
    vector:                   0.03 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.01
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sat Apr  6 14:04:07 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_clks_xa.qci0000644001335200001440000000003610250460747022547 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_hsoshf.in0000644001335200001440000000130110250460747022243 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C [  0.000   0.000  -0.100]
     H [  0.000   0.857   0.596]
     H [  0.000  -0.857   0.596]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    multiplicity = 3
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      multiplicity = 3
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_hsoshf.out0000644001335200001440000001405310250460747022454 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:04:07 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 7.9958

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = methods_hsoshf
    restart_file  = methods_hsoshf.ckpt
    restart       = yes
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    6.0605491858

  iter     1 energy =  -38.8382607052 delta = 7.18094e-02
  iter     2 energy =  -38.9068437490 delta = 1.66394e-02
  iter     3 energy =  -38.9116477440 delta = 3.60591e-03
  iter     4 energy =  -38.9122675417 delta = 1.28951e-03
  iter     5 energy =  -38.9124039937 delta = 7.21310e-04
  iter     6 energy =  -38.9124129060 delta = 1.98223e-04
  iter     7 energy =  -38.9124134472 delta = 6.08712e-05
  iter     8 energy =  -38.9124134958 delta = 1.77139e-05
  iter     9 energy =  -38.9124135015 delta = 5.85094e-06
  iter    10 energy =  -38.9124135024 delta = 3.07326e-06
  iter    11 energy =  -38.9124135024 delta = 1.08501e-06
  iter    12 energy =  -38.9124135024 delta = 2.61109e-07
  iter    13 energy =  -38.9124135024 delta = 9.27811e-08
  iter    14 energy =  -38.9124135024 delta = 3.07395e-08

  HOMO is     1  B1 =  -0.107449
  LUMO is     4  A1 =   0.174298

  total scf energy =  -38.9124135024

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0695083449
       2   H  -0.0000000000  -0.0104907699   0.0347541724
       3   H  -0.0000000000   0.0104907699   0.0347541724

  Value of the MolecularEnergy:  -38.9124135024


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2   -0.0000000000
      3   -0.0695083449
      4   -0.0000000000
      5   -0.0104907699
      6    0.0347541724
      7   -0.0000000000
      8    0.0104907699
      9    0.0347541724

  Function Parameters:
    value_accuracy    = 7.358347e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.358347e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8570000000     0.5960000000]
         3     H [   -0.0000000000    -0.8570000000     0.5960000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

  GaussianBasisSet:
    nbasis = 30
    nshell = 13
    nprim  = 24
    name = "6-311G**"
  SCF Parameters:
    maxiter = 100
    density_reset_frequency = 10
    level_shift = 0.250000

  HSOSSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    nsocc = 2
    docc = [ 2 0 0 1 ]
    socc = [ 1 0 1 0 ]

                               CPU Wall
mpqc:                         0.99 1.02
  calc:                       0.72 0.75
    compute gradient:         0.22 0.25
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.01 0.01
      two electron gradient:  0.18 0.21
    vector:                   0.50 0.50
      density:                0.00 0.01
      evals:                  0.02 0.02
      extrap:                 0.04 0.03
      fock:                   0.41 0.42
        start thread:         0.16 0.15
        stop thread:          0.00 0.02
  input:                      0.27 0.26
    vector:                   0.09 0.09
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.06 0.06
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sat Apr  6 14:04:08 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_hsoshf.qci0000644001335200001440000000003610250460747022415 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_hsosks_b3lyp.in0000644001335200001440000000166110250460747023405 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C [  0.000   0.000  -0.100]
     H [  0.000   0.857   0.596]
     H [  0.000  -0.857   0.596]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    multiplicity = 3
    functional: (
     coefs = [ 0.8 0.72 0.19 0.81]
     a0 = 0.2
     funcs: [
        : ()
        : ()
        : ()
        : ()
       ]
     )
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      multiplicity = 3
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_hsosks_b3lyp.out0000644001335200001440000001777410250460747023622 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:04:08 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 7.9958

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = methods_hsosks_b3lyp
    restart_file  = methods_hsosks_b3lyp.ckpt
    restart       = yes
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000034618336
  iter     1 energy =  -39.0344495731 delta = 7.18094e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001398584
  iter     2 energy =  -39.1130044198 delta = 1.97837e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001313464
  iter     3 energy =  -39.1162650159 delta = 3.95994e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000460722
  iter     4 energy =  -39.1168066063 delta = 1.39742e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000471585
  iter     5 energy =  -39.1168485575 delta = 4.16873e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000000937
  iter     6 energy =  -39.1168524648 delta = 1.28363e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000000885
  iter     7 energy =  -39.1168527116 delta = 3.40375e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000000943
  iter     8 energy =  -39.1168527398 delta = 1.24790e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000000939
  iter     9 energy =  -39.1168527406 delta = 2.24845e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000000942
  iter    10 energy =  -39.1168527406 delta = 5.78982e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000000942
  iter    11 energy =  -39.1168527406 delta = 1.53313e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000000942
  iter    12 energy =  -39.1168527406 delta = 4.03511e-08

  HOMO is     1  B1 =  -0.146145
  LUMO is     4  A1 =   0.067533

  total scf energy =  -39.1168527406

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000001232
  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0567550421
       2   H  -0.0000000000  -0.0162476021   0.0283775211
       3   H   0.0000000000   0.0162476021   0.0283775211

  Value of the MolecularEnergy:  -39.1168527406


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2   -0.0000000000
      3   -0.0567550421
      4   -0.0000000000
      5   -0.0162476021
      6    0.0283775211
      7    0.0000000000
      8    0.0162476021
      9    0.0283775211

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 8.771831e-09 (1.000000e-08) (computed)
      gradient_accuracy = 8.771831e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      nsocc = 2
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

    Functional:
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.1900000000000000
          Object of type VWN3LCFunctional
        +0.8100000000000001
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         33.32 45.64
  calc:                       33.05 45.37
    compute gradient:         12.04 14.74
      nuc rep:                 0.00  0.00
      one electron gradient:   0.02  0.03
      overlap gradient:        0.02  0.01
      two electron gradient:  12.00 14.70
        grad:                 12.00 14.70
          integrate:          11.54 14.21
          two-body:            0.19  0.21
    vector:                   21.01 30.63
      density:                 0.03  0.01
      evals:                   0.01  0.02
      extrap:                  0.04  0.03
      fock:                   20.65 30.27
        integrate:            20.13 29.70
        start thread:          0.14  0.13
        stop thread:           0.00  0.01
  input:                       0.27  0.26
    vector:                    0.10  0.09
      density:                 0.00  0.00
      evals:                   0.00  0.01
      extrap:                  0.02  0.01
      fock:                    0.06  0.05
        start thread:          0.02  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 14:04:53 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_hsosks_b3lyp.qci0000644001335200001440000000003610250460750023540 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_hsosks_b88.in0000644001335200001440000000153510250460750022747 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C [  0.000   0.000  -0.100]
     H [  0.000   0.857   0.596]
     H [  0.000  -0.857   0.596]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    multiplicity = 3
    functional: (
     coefs = [ 1.0 1.0 ]
     funcs: [
        : ()
        : ()
       ]
     )
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      multiplicity = 3
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_hsosks_b88.out0000644001335200001440000002000010250460750023134 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:04:53 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 7.9958

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = methods_hsosks_b88
    restart_file  = methods_hsosks_b88.ckpt
    restart       = yes
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000034618336
  iter     1 energy =  -38.8225844660 delta = 7.18094e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001776397
  iter     2 energy =  -38.9030052032 delta = 2.16604e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001427328
  iter     3 energy =  -38.9058894505 delta = 5.19535e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000443288
  iter     4 energy =  -38.9070852115 delta = 1.89601e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000450095
  iter     5 energy =  -38.9071197088 delta = 4.51246e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000002163
  iter     6 energy =  -38.9071244195 delta = 1.47057e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000002111
  iter     7 energy =  -38.9071246347 delta = 3.15280e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000002192
  iter     8 energy =  -38.9071246665 delta = 1.10970e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000002188
  iter     9 energy =  -38.9071246702 delta = 3.77044e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000002185
  iter    10 energy =  -38.9071246704 delta = 9.68199e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000002184
  iter    11 energy =  -38.9071246704 delta = 2.95617e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000002184
  iter    12 energy =  -38.9071246704 delta = 8.60657e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000002184
  iter    13 energy =  -38.9071246704 delta = 2.89979e-08

  HOMO is     1  B1 =  -0.104518
  LUMO is     4  A1 =   0.070164

  total scf energy =  -38.9071246704

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000002590
  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0407665978
       2   H  -0.0000000000  -0.0235070237   0.0203832989
       3   H  -0.0000000000   0.0235070237   0.0203832989

  Value of the MolecularEnergy:  -38.9071246704


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2   -0.0000000000
      3   -0.0407665978
      4   -0.0000000000
      5   -0.0235070237
      6    0.0203832989
      7   -0.0000000000
      8    0.0235070237
      9    0.0203832989

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 9.052459e-09 (1.000000e-08) (computed)
      gradient_accuracy = 9.052459e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      nsocc = 2
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

    Functional:
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         32.27 45.29
  calc:                       32.01 45.03
    compute gradient:         11.73 14.48
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  11.69 14.44
        grad:                 11.69 14.44
          integrate:          11.22 13.95
          two-body:            0.19  0.21
    vector:                   20.27 30.55
      density:                 0.00  0.01
      evals:                   0.02  0.02
      extrap:                  0.04  0.04
      fock:                   19.91 30.19
        integrate:            19.30 29.57
        start thread:          0.13  0.14
        stop thread:           0.00  0.02
  input:                       0.26  0.26
    vector:                    0.08  0.09
      density:                 0.01  0.00
      evals:                   0.00  0.01
      extrap:                  0.02  0.01
      fock:                    0.05  0.05
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 14:05:39 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_hsosks_b88.qci0000644001335200001440000000003610250460750023110 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_hsosks_blyp.in0000644001335200001440000000157610250460750023321 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C [  0.000   0.000  -0.100]
     H [  0.000   0.857   0.596]
     H [  0.000  -0.857   0.596]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    multiplicity = 3
    functional: (
     coefs = [ 1.0 1.0 1.0 ]
     funcs: [
        : ()
        : ()
        : ()
       ]
     )
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      multiplicity = 3
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_hsosks_blyp.out0000644001335200001440000002010610250460750023510 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:05:39 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 7.9958

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = methods_hsosks_blyp
    restart_file  = methods_hsosks_blyp.ckpt
    restart       = yes
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000034618336
  iter     1 energy =  -39.0343627305 delta = 7.18094e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001632474
  iter     2 energy =  -39.1168421947 delta = 2.10721e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001459594
  iter     3 energy =  -39.1194331776 delta = 4.26297e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000472339
  iter     4 energy =  -39.1202016728 delta = 1.63499e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000479958
  iter     5 energy =  -39.1202246631 delta = 3.54929e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000001553
  iter     6 energy =  -39.1202282696 delta = 1.20850e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000001506
  iter     7 energy =  -39.1202284295 delta = 2.68700e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000001568
  iter     8 energy =  -39.1202284588 delta = 1.06493e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000001564
  iter     9 energy =  -39.1202284608 delta = 2.88710e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000001562
  iter    10 energy =  -39.1202284609 delta = 7.92712e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001562
  iter    11 energy =  -39.1202284609 delta = 2.32538e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001562
  iter    12 energy =  -39.1202284609 delta = 6.68653e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000001562
  iter    13 energy =  -39.1202284609 delta = 2.05468e-08

  HOMO is     1  B1 =  -0.143135
  LUMO is     4  A1 =   0.046160

  total scf energy =  -39.1202284609

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000001711
  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0503070716
       2   H  -0.0000000000  -0.0192859274   0.0251535358
       3   H  -0.0000000000   0.0192859274   0.0251535358

  Value of the MolecularEnergy:  -39.1202284609


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2   -0.0000000000
      3   -0.0503070716
      4   -0.0000000000
      5   -0.0192859274
      6    0.0251535358
      7   -0.0000000000
      8    0.0192859274
      9    0.0251535358

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.949050e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.949050e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      nsocc = 2
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

    Functional:
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         33.70 46.74
  calc:                       33.44 46.48
    compute gradient:         11.95 14.55
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.02  0.01
      two electron gradient:  11.90 14.51
        grad:                 11.89 14.51
          integrate:          11.43 14.02
          two-body:            0.18  0.21
    vector:                   21.49 31.92
      density:                 0.03  0.01
      evals:                   0.01  0.02
      extrap:                  0.03  0.04
      fock:                   21.11 31.56
        integrate:            20.53 30.94
        start thread:          0.14  0.14
        stop thread:           0.00  0.02
  input:                       0.26  0.26
    vector:                    0.09  0.09
      density:                 0.00  0.00
      evals:                   0.01  0.01
      extrap:                  0.00  0.01
      fock:                    0.05  0.05
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 14:06:26 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_hsosks_blyp.qci0000644001335200001440000000003610250460750023455 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_hsosks_kmlyp.in0000644001335200001440000000136210406111423023471 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C [  0.000   0.000  -0.100]
     H [  0.000   0.857   0.596]
     H [  0.000  -0.857   0.596]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    multiplicity = 3
    functional: name = "KMLYP"
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      multiplicity = 3
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_hsosks_kmlyp.out0000644001335200001440000002171010406111423023671 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.1-beta

  Machine:    x86_64-unknown-linux-gnu
  User:       mlleinin@pulsar
  Start Time: Tue Feb 21 01:14:10 2006

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/atominfo.kv.
  Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/6-311gSS.kv.
      Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      Beginning iterations.  Basis is STO-3G.
                       565 integrals
      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
                       565 integrals
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
                       565 integrals
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
                       565 integrals
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
                       565 integrals
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
                       565 integrals
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
                       565 integrals
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
                       565 integrals
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
                       565 integrals
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
                       565 integrals
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(basis):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 7.9958

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = ./methods_hsosks_kmlyp
    restart_file  = ./methods_hsosks_kmlyp.ckpt
    restart       = yes
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    6.0605491858

  Beginning iterations.  Basis is 6-311G**.
                 76050 integrals
  Total integration points = 4009
  Integrated electron density error = -0.000036058446
  iter     1 energy =  -38.9820519986 delta = 7.18094e-02
                 76171 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000001028864
  iter     2 energy =  -39.0570410421 delta = 1.80270e-02
                 76162 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000001029700
  iter     3 energy =  -39.0613931308 delta = 3.73008e-03
                 76172 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000001134462
  iter     4 energy =  -39.0618701538 delta = 1.25038e-03
                 76162 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000001150508
  iter     5 energy =  -39.0619524698 delta = 5.50894e-04
                 76142 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000001154485
  iter     6 energy =  -39.0619574141 delta = 1.51898e-04
                 76172 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000289
  iter     7 energy =  -39.0619582942 delta = 4.21777e-05
                 76111 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000299
  iter     8 energy =  -39.0619583104 delta = 1.12195e-05
                 76172 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000279
  iter     9 energy =  -39.0619583113 delta = 2.91216e-06
                 76121 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000280
  iter    10 energy =  -39.0619583113 delta = 9.13857e-07
                 76172 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000282
  iter    11 energy =  -39.0619583113 delta = 2.81621e-07
                 76157 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000282
  iter    12 energy =  -39.0619583113 delta = 8.29360e-08
                 76172 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000282
  iter    13 energy =  -39.0619583113 delta = 1.87160e-08

  HOMO is     1  B1 =  -0.161231
  LUMO is     4  A1 =   0.097994

  total scf energy =  -39.0619583113

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = -0.000000000029
  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.0665300028
       2   H  -0.0000000000  -0.0114419380   0.0332650014
       3   H   0.0000000000   0.0114419380   0.0332650014

  Value of the MolecularEnergy:  -39.0619583113


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3   -0.0665300028
      4   -0.0000000000
      5   -0.0114419380
      6    0.0332650014
      7    0.0000000000
      8    0.0114419380
      9    0.0332650014

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.520011e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.520011e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

    Electronic basis:
      GaussianBasisSet:
        nbasis = 30
        nshell = 13
        nprim  = 24
        name = "6-311G**"
    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      nsocc = 2
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

    Functional:
      Standard Density Functional: KMLYP
      Sum of Functionals:
        +0.5570000000000001 Hartree-Fock Exchange
        +0.4430000000000000
          Object of type SlaterXFunctional
        +0.5520000000000000
          Object of type VWN1LCFunctional
        +0.4480000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         16.37 16.42
  calc:                       16.29 16.34
    compute gradient:          6.70  6.73
      nuc rep:                 0.00  0.00
      one electron gradient:   0.01  0.01
      overlap gradient:        0.00  0.00
      two electron gradient:   6.69  6.72
        grad:                  6.69  6.72
          integrate:           6.56  6.58
          two-body:            0.08  0.08
    vector:                    9.58  9.61
      density:                 0.01  0.00
      evals:                   0.00  0.01
      extrap:                  0.02  0.01
      fock:                    9.48  9.52
        integrate:             9.26  9.29
        start thread:          0.11  0.11
        stop thread:           0.00  0.00
  input:                       0.08  0.08
    vector:                    0.02  0.02
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.00
      fock:                    0.01  0.01
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Tue Feb 21 01:14:26 2006

mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_hsosks_kmlyp.qci0000644001335200001440000000003610406111423023634 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_hsosks_lsdax.in0000644001335200001440000000134710250460750023462 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C [  0.000   0.000  -0.100]
     H [  0.000   0.857   0.596]
     H [  0.000  -0.857   0.596]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    multiplicity = 3
    functional: ()
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      multiplicity = 3
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_hsosks_lsdax.out0000644001335200001440000001760210250460750023664 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:06:26 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 7.9958

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = methods_hsosks_lsdax
    restart_file  = methods_hsosks_lsdax.ckpt
    restart       = yes
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000034618336
  iter     1 energy =  -38.1786792996 delta = 7.18094e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001580137
  iter     2 energy =  -38.2725791854 delta = 2.30974e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001240881
  iter     3 energy =  -38.2758434289 delta = 5.24184e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000372558
  iter     4 energy =  -38.2768621253 delta = 1.97076e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000379864
  iter     5 energy =  -38.2768924370 delta = 3.97210e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000001521
  iter     6 energy =  -38.2768950580 delta = 1.08683e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000001474
  iter     7 energy =  -38.2768953274 delta = 3.02381e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000001460
  iter     8 energy =  -38.2768953892 delta = 1.38980e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000001527
  iter     9 energy =  -38.2768953924 delta = 3.42943e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000001525
  iter    10 energy =  -38.2768953926 delta = 9.41103e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001525
  iter    11 energy =  -38.2768953926 delta = 2.85071e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001525
  iter    12 energy =  -38.2768953926 delta = 8.52073e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000001525
  iter    13 energy =  -38.2768953926 delta = 2.71796e-08

  HOMO is     1  B1 =  -0.103820
  LUMO is     4  A1 =   0.077459

  total scf energy =  -38.2768953926

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000001963
  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0326916628
       2   H   0.0000000000  -0.0271463857   0.0163458314
       3   H  -0.0000000000   0.0271463857   0.0163458314

  Value of the MolecularEnergy:  -38.2768953926


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2   -0.0000000000
      3   -0.0326916628
      4    0.0000000000
      5   -0.0271463857
      6    0.0163458314
      7   -0.0000000000
      8    0.0271463857
      9    0.0163458314

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 9.378651e-09 (1.000000e-08) (computed)
      gradient_accuracy = 9.378651e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      nsocc = 2
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

    Functional:
      Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         10.46 11.22
  calc:                       10.20 10.95
    compute gradient:          2.55  2.79
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:   2.51  2.75
        grad:                  2.51  2.75
          integrate:           2.05  2.26
          two-body:            0.18  0.21
    vector:                    7.65  8.16
      density:                 0.01  0.01
      evals:                   0.03  0.02
      extrap:                  0.02  0.04
      fock:                    7.29  7.79
        integrate:             6.66  7.18
        start thread:          0.14  0.14
        stop thread:           0.01  0.01
  input:                       0.26  0.26
    vector:                    0.09  0.09
      density:                 0.01  0.00
      evals:                   0.00  0.01
      extrap:                  0.02  0.01
      fock:                    0.05  0.06
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 14:06:37 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_hsosks_lsdax.qci0000644001335200001440000000003610250460750023622 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_hsosks_xa.in0000644001335200001440000000134610250460750022756 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C [  0.000   0.000  -0.100]
     H [  0.000   0.857   0.596]
     H [  0.000  -0.857   0.596]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    multiplicity = 3
    functional: ()
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      multiplicity = 3
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_hsosks_xa.out0000644001335200001440000001760210250460750023161 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:06:37 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 7.9958

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = methods_hsosks_xa
    restart_file  = methods_hsosks_xa.ckpt
    restart       = yes
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000034618336
  iter     1 energy =  -38.4442948092 delta = 7.18094e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001384845
  iter     2 energy =  -38.5321648037 delta = 2.16016e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001150121
  iter     3 energy =  -38.5348459185 delta = 4.45311e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000380965
  iter     4 energy =  -38.5355400321 delta = 1.67345e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000388783
  iter     5 energy =  -38.5355698176 delta = 3.82556e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000001367
  iter     6 energy =  -38.5355720309 delta = 9.95508e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000001324
  iter     7 energy =  -38.5355723068 delta = 3.09441e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000001311
  iter     8 energy =  -38.5355723431 delta = 1.11996e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000001372
  iter     9 energy =  -38.5355723451 delta = 2.81821e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000001371
  iter    10 energy =  -38.5355723452 delta = 8.05739e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001370
  iter    11 energy =  -38.5355723452 delta = 2.41592e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001370
  iter    12 energy =  -38.5355723452 delta = 6.98151e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000001370
  iter    13 energy =  -38.5355723452 delta = 2.21229e-08

  HOMO is     1  B1 =  -0.114225
  LUMO is     4  A1 =   0.071983

  total scf energy =  -38.5355723452

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000001575
  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0434086219
       2   H   0.0000000000  -0.0203595117   0.0217043110
       3   H  -0.0000000000   0.0203595117   0.0217043110

  Value of the MolecularEnergy:  -38.5355723452


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2   -0.0000000000
      3   -0.0434086219
      4    0.0000000000
      5   -0.0203595117
      6    0.0217043110
      7   -0.0000000000
      8    0.0203595117
      9    0.0217043110

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 7.126388e-09 (1.000000e-08) (computed)
      gradient_accuracy = 7.126388e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      nsocc = 2
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

    Functional:
      XalphaFunctional: alpha =   0.70000000
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         10.30 11.17
  calc:                       10.04 10.91
    compute gradient:          2.50  2.79
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:   2.46  2.74
        grad:                  2.46  2.74
          integrate:           2.00  2.25
          two-body:            0.19  0.21
    vector:                    7.54  8.12
      density:                 0.00  0.01
      evals:                   0.01  0.02
      extrap:                  0.07  0.04
      fock:                    7.14  7.75
        integrate:             6.61  7.14
        start thread:          0.11  0.14
        stop thread:           0.01  0.01
  input:                       0.25  0.26
    vector:                    0.08  0.09
      density:                 0.00  0.00
      evals:                   0.01  0.01
      extrap:                  0.01  0.01
      fock:                    0.04  0.06
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 14:06:48 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_hsosks_xa.qci0000644001335200001440000000003610250460750023117 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_mp2r12ap_+ebc.in0000644001335200001440000001507610316614515023214 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
 molecule: (
   symmetry = auto
   unit = angstrom
   { atoms geometry } = {
     Ne     [     0.00000000     0.00000000     0.00000000 ]
   }
 )

 basis: (
   molecule = $:molecule
   name = "aug-cc-pVDZ"
 )

 abasis: (
   molecule = $:molecule
   puream = true
   name = "K32s15f"
 )

 mpqc: (
   checkpoint = no
   savestate = no
   mole: (
     molecule = $:molecule
     basis = $:basis
     aux_basis = $:abasis
     abs_method = cabs+
     spinadapted = true
     stdapprox = "a'"
     ebc = true
     gbc = false
     memory = 100MB
     r12ints = posix
     nfzc = 1
     integrals: ()
     reference: (
       molecule = $:molecule
       basis = $:basis
       memory = 24000000
       integrals: ()
       guess_wavefunction: (
         molecule = $:molecule
         basis = $:basis
         integrals: ()
       )
     )
   )
 )

basis:neon:"K32s15f": [
  ( type: [am = s]
    {exp coef:0} = { 0.005  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.00866025403784439  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.015  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.0259807621135332  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.045  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.0779422863405995  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.135  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.233826859021798  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.405  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.701480577065395  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 1.215  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 2.10444173119618  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 3.645  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 6.31332519358855  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 10.935  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 18.9399755807657  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 32.805  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 56.819926742297  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 98.4149999999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 170.459780226891  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 295.245  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 511.379340680673  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 885.734999999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 1534.13802204202  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 2657.205  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 4602.41406612605  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 7971.61499999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 13807.2421983782  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 23914.845  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 41421.7265951345  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 71744.5349999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 124265.179785403  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.005  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.00866025403784439  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.015  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.0259807621135332  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.045  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.0779422863405995  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.135  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.233826859021798  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.405  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.701480577065395  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 1.215  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 2.10444173119618  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 3.645  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 6.31332519358855  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 10.935  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 18.9399755807657  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 32.805  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 56.819926742297  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 98.4149999999999  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 170.459780226891  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 295.245  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 511.379340680673  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 885.734999999999  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 1534.13802204202  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.021  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.0363730669589464  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.063  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.109119200876839  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.189  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.327357602630518  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.567  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.982072807891553  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 1.701  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 2.94621842367466  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 5.103  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 8.83865527102397  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 15.309  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 26.5159658130719  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 45.927  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 79.5478974392158  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 137.781  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 238.643692317647  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.0467653718043597  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.081  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.140296115413079  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.243  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.420888346239237  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.729  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 1.26266503871771  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 2.187  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 3.78799511615313  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 6.561  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 11.3639853484594  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 19.683  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 34.0919560453782  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 59.0489999999999  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 102.275868136135  1.0 }
  )
]

mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_mp2r12ap_+ebc.out0000644001335200001440000010475710273740076023426 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    powerpc-apple-darwin6.8
  User:       evaleev@v95-9.ornl-visitor.org
  Start Time: Tue Aug  2 13:58:14 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /Users/evaleev/Development/QuantumChemistry/MPQC/recent/SC/lib/atominfo.kv.
  Molecule: setting point group to d2h
  Reading file /Users/evaleev/Development/QuantumChemistry/MPQC/recent/SC/lib/basis/aug-cc-pvdz.kv.

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):             8     2     2     2     0     3     3     3
  Maximum orthogonalization residual = 2.19641
  Minimum orthogonalization residual = 0.0986169
  Using symmetric orthogonalization.
  n(basis):             8     2     2     2     0     3     3     3
  Maximum orthogonalization residual = 2.19641
  Minimum orthogonalization residual = 0.0986169
  Using guess wavefunction as starting vector
      docc = [ 2 0 0 0 0 1 1 1]
      socc = [ 0 0 0 0 0 0 0 0]

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 23

  Molecular formula Ne

  MPQC options:
    matrixkit     = 
    filename      = methods_mp2r12ap_+ebc
    restart_file  = methods_mp2r12ap_+ebc.ckpt
    restart       = yes
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    0.0000000000

  integral intermediate storage = 1712432 bytes
  integral cache = 22283152 bytes
                 48918 integrals
  iter     1 energy = -122.5194031208 delta = 3.09458e-01
                 48918 integrals
  iter     2 energy = -119.8618719548 delta = 3.11960e-01
                 48918 integrals
  iter     3 energy = -127.3802007595 delta = 2.25369e-01
                 48918 integrals
  iter     4 energy = -128.2971001730 delta = 4.77179e-02
                 48918 integrals
  iter     5 energy = -128.4954076587 delta = 3.31321e-02
                 48918 integrals
  iter     6 energy = -128.4963436508 delta = 2.00885e-03
                 48918 integrals
  iter     7 energy = -128.4963497157 delta = 1.88865e-04
                 48918 integrals
  iter     8 energy = -128.4963497305 delta = 8.16488e-06
                 48918 integrals
  iter     9 energy = -128.4963497305 delta = 3.83301e-07
                 48918 integrals
  iter    10 energy = -128.4963497305 delta = 1.31280e-07

  HOMO is     1 B3u =  -0.853040
  LUMO is     3  Ag =   0.287355

  total scf energy = -128.4963497305

  Orthogonalizing basis for space ABS:
    Using symmetric orthogonalization.
    n(basis):            68    18    18    18    15    54    54    54
    Maximum orthogonalization residual = 8.22521
    Minimum orthogonalization residual = 3.28936e-06
  Orthogonalizing basis for space RI-BS:
    WARNING: 6 basis functions ignored in symmetric orthogonalization.
    Using symmetric orthogonalization.
    n(basis):            76    20    20    20    15    57    57    57
    Maximum orthogonalization residual = 9.64519
    Minimum orthogonalization residual = 3.03235e-07
  SVD-projecting out occupied MOs symmetry-blocked out of RI-BS to obtain space RI-BS
    5 basis functions projected out of RI-BS.
    n(basis):            74    20    20    20    15    56    56    56
    Maximum singular value = 1
    Minimum singular value = 1
  SVD-projecting out unoccupied MOs symmetry-blocked out of RI-BS to obtain space RI-BS
    18 basis functions projected out of RI-BS.
    n(basis):            68    18    18    18    15    54    54    54
    Maximum singular value = 1
    Minimum singular value = 1

  Entered OBS A (GEBC) intermediates evaluator
    Entered (ip|jq) integrals evaluator (transform type ikjy)
      Memory available per node:      10000000 Bytes
      Static memory used per node:    1859936 Bytes
      Total memory used per node:     2178624 Bytes
      Memory required for one pass:   2178624 Bytes
      Minimum memory required:        1943472 Bytes
      Number of passes:               1
      Batch size:                     4
      Beginning pass 1
      Begin loop over shells (ints, 1+2+3 q.t.)
        working on shell pair (  0   0),  0.000% complete (0 of 36)
        working on shell pair (  2   1), 11.111% complete (4 of 36)
        working on shell pair (  3   2), 22.222% complete (8 of 36)
        working on shell pair (  4   2), 33.333% complete (12 of 36)
        working on shell pair (  5   1), 44.444% complete (16 of 36)
        working on shell pair (  5   5), 55.556% complete (20 of 36)
        working on shell pair (  6   3), 66.667% complete (24 of 36)
        working on shell pair (  7   0), 77.778% complete (28 of 36)
        working on shell pair (  7   4), 88.889% complete (32 of 36)
      End of loop over shells
      Begin fourth q.t.
      End of fourth q.t.
    Exited (ip|jq) integrals evaluator (transform type ikjy)
    Detecting non-totally-symmetric integrals ... none
    Begin computation of intermediates
    Computing intermediates on 1 processors
    End of computation of intermediates
  Exited OBS A (GEBC) intermediates evaluator

  Entered ABS A (GEBC) intermediates evaluator
    Entered (ik|jy) integrals evaluator (transform type ikjy)
      Memory available per node:      10000000 Bytes
      Static memory used per node:    3483568 Bytes
      Total memory used per node:     4446488 Bytes
      Memory required for one pass:   4446488 Bytes
      Minimum memory required:        3734168 Bytes
      Number of passes:               1
      Batch size:                     4
      Beginning pass 1
      Begin loop over shells (ints, 1+2+3 q.t.)
        working on shell pair (  0   0),  0.000% complete (0 of 776)
        working on shell pair (  9   6), 10.052% complete (78 of 776)
        working on shell pair ( 19   4), 20.103% complete (156 of 776)
        working on shell pair ( 29   2), 30.155% complete (234 of 776)
        working on shell pair ( 39   0), 40.206% complete (312 of 776)
        working on shell pair ( 48   6), 50.258% complete (390 of 776)
        working on shell pair ( 58   4), 60.309% complete (468 of 776)
        working on shell pair ( 68   2), 70.361% complete (546 of 776)
        working on shell pair ( 78   0), 80.412% complete (624 of 776)
        working on shell pair ( 87   6), 90.464% complete (702 of 776)
      End of loop over shells
      Begin fourth q.t.
      End of fourth q.t.
    Exited (ik|jy) integrals evaluator (transform type ikjy)
    Detecting non-totally-symmetric integrals ... none
    Begin computation of intermediates
    Computing intermediates on 1 processors
    End of computation of intermediates
  Exited ABS A (GEBC) intermediates evaluator

  Entered B(GBC1) intermediate evaluator

    Entered Coulomb matrix evaluator
      Entered (mn|xy) integrals evaluator (transform type ijxy)
        Memory available per node:      10000000 Bytes
        Static memory used per node:    3483936 Bytes
        Total memory used per node:     4953552 Bytes
        Memory required for one pass:   4953552 Bytes
        Minimum memory required:        3821872 Bytes
        Number of passes:               1
        Batch size:                     5
        Beginning pass 1
        Begin loop over shells (ints, 1+2 q.t.)
          working on shell pair (  0   0),  0.000% complete (0 of 776)
          working on shell pair (  0  78), 10.052% complete (78 of 776)
          working on shell pair (  1  59), 20.103% complete (156 of 776)
          working on shell pair (  2  40), 30.155% complete (234 of 776)
          working on shell pair (  3  21), 40.206% complete (312 of 776)
          working on shell pair (  4   2), 50.258% complete (390 of 776)
          working on shell pair (  4  80), 60.309% complete (468 of 776)
          working on shell pair (  5  61), 70.361% complete (546 of 776)
          working on shell pair (  6  42), 80.412% complete (624 of 776)
          working on shell pair (  7  23), 90.464% complete (702 of 776)
        End of loop over shells
        Begin third q.t.
        End of third q.t.
        Begin fourth q.t.
        End of fourth q.t.
      Exited (mn|xy) integrals evaluator (transform type ijxy)
      Detecting non-totally-symmetric integrals ... none
      Begin computation of Coulomb matrix
      Computing intermediates on 1 processors
      End of computation of Coulomb matrix
    Exited Coulomb matrix evaluator

    Entered exchange matrix evaluator
      Entered (mx|ny) integrals evaluator (transform type ikjy)
        Memory available per node:      10000000 Bytes
        Static memory used per node:    3483936 Bytes
        Total memory used per node:     5547312 Bytes
        Memory required for one pass:   5547312 Bytes
        Minimum memory required:        3950192 Bytes
        Number of passes:               1
        Batch size:                     5
        Beginning pass 1
        Begin loop over shells (ints, 1+2+3 q.t.)
          working on shell pair (  0   0),  0.000% complete (0 of 36)
          working on shell pair (  2   1), 11.111% complete (4 of 36)
          working on shell pair (  3   2), 22.222% complete (8 of 36)
          working on shell pair (  4   2), 33.333% complete (12 of 36)
          working on shell pair (  5   1), 44.444% complete (16 of 36)
          working on shell pair (  5   5), 55.556% complete (20 of 36)
          working on shell pair (  6   3), 66.667% complete (24 of 36)
          working on shell pair (  7   0), 77.778% complete (28 of 36)
          working on shell pair (  7   4), 88.889% complete (32 of 36)
        End of loop over shells
        Begin fourth q.t.
        End of fourth q.t.
      Exited (mx|ny) integrals evaluator (transform type ikjy)
      Detecting non-totally-symmetric integrals ... none
      Begin computation of exchange matrix
      Computing intermediates on 1 processors
      End of computation of exchange matrix
    Exited exchange matrix evaluator
    Entered (im|jA) integrals evaluator (transform type ikjy)
      Memory available per node:      10000000 Bytes
      Static memory used per node:    3483568 Bytes
      Total memory used per node:     3971608 Bytes
      Memory required for one pass:   3971608 Bytes
      Minimum memory required:        3615448 Bytes
      Number of passes:               1
      Batch size:                     4
      Beginning pass 1
      Begin loop over shells (ints, 1+2+3 q.t.)
        working on shell pair (  0   0),  0.000% complete (0 of 776)
        working on shell pair (  9   6), 10.052% complete (78 of 776)
        working on shell pair ( 19   4), 20.103% complete (156 of 776)
        working on shell pair ( 29   2), 30.155% complete (234 of 776)
        working on shell pair ( 39   0), 40.206% complete (312 of 776)
        working on shell pair ( 48   6), 50.258% complete (390 of 776)
        working on shell pair ( 58   4), 60.309% complete (468 of 776)
        working on shell pair ( 68   2), 70.361% complete (546 of 776)
        working on shell pair ( 78   0), 80.412% complete (624 of 776)
        working on shell pair ( 87   6), 90.464% complete (702 of 776)
      End of loop over shells
      Begin fourth q.t.
      End of fourth q.t.
    Exited (im|jA) integrals evaluator (transform type ikjy)
    Detecting non-totally-symmetric integrals ... none
    Entered (iMf|jA) integrals evaluator (transform type ikjy)
      Memory available per node:      10000000 Bytes
      Static memory used per node:    3630448 Bytes
      Total memory used per node:     4788248 Bytes
      Memory required for one pass:   4788248 Bytes
      Minimum memory required:        3929768 Bytes
      Number of passes:               1
      Batch size:                     4
      Beginning pass 1
      Begin loop over shells (ints, 1+2+3 q.t.)
        working on shell pair (  0   0),  0.000% complete (0 of 776)
        working on shell pair (  9   6), 10.052% complete (78 of 776)
        working on shell pair ( 19   4), 20.103% complete (156 of 776)
        working on shell pair ( 29   2), 30.155% complete (234 of 776)
        working on shell pair ( 39   0), 40.206% complete (312 of 776)
        working on shell pair ( 48   6), 50.258% complete (390 of 776)
        working on shell pair ( 58   4), 60.309% complete (468 of 776)
        working on shell pair ( 68   2), 70.361% complete (546 of 776)
        working on shell pair ( 78   0), 80.412% complete (624 of 776)
        working on shell pair ( 87   6), 90.464% complete (702 of 776)
      End of loop over shells
      Begin fourth q.t.
      End of fourth q.t.
    Exited (iMf|jA) integrals evaluator (transform type ikjy)
    Detecting non-totally-symmetric integrals ... none
    Computing intermediates on 1 processors
    Entered (iMf|ja) integrals evaluator (transform type ikjy)
      Memory available per node:      10000000 Bytes
      Static memory used per node:    2728616 Bytes
      Total memory used per node:     3282376 Bytes
      Memory required for one pass:   3282376 Bytes
      Minimum memory required:        2867896 Bytes
      Number of passes:               1
      Batch size:                     4
      Beginning pass 1
      Begin loop over shells (ints, 1+2+3 q.t.)
        working on shell pair (  0   0),  0.000% complete (0 of 36)
        working on shell pair (  2   1), 11.111% complete (4 of 36)
        working on shell pair (  3   2), 22.222% complete (8 of 36)
        working on shell pair (  4   2), 33.333% complete (12 of 36)
        working on shell pair (  5   1), 44.444% complete (16 of 36)
        working on shell pair (  5   5), 55.556% complete (20 of 36)
        working on shell pair (  6   3), 66.667% complete (24 of 36)
        working on shell pair (  7   0), 77.778% complete (28 of 36)
        working on shell pair (  7   4), 88.889% complete (32 of 36)
      End of loop over shells
      Begin fourth q.t.
      End of fourth q.t.
    Exited (iMf|ja) integrals evaluator (transform type ikjy)
    Detecting non-totally-symmetric integrals ... none
    Computing intermediates on 1 processors
  Exited B(GBC1) intermediate evaluator

  Entered B(GBC2) intermediate evaluator

    Entered Coulomb matrix evaluator
      Entered (mn|xy) integrals evaluator (transform type ijxy)
        Memory available per node:      10000000 Bytes
        Static memory used per node:    3483752 Bytes
        Total memory used per node:     4953368 Bytes
        Memory required for one pass:   4953368 Bytes
        Minimum memory required:        3821688 Bytes
        Number of passes:               1
        Batch size:                     5
        Beginning pass 1
        Begin loop over shells (ints, 1+2 q.t.)
          working on shell pair (  0   0),  0.000% complete (0 of 776)
          working on shell pair (  0  78), 10.052% complete (78 of 776)
          working on shell pair (  1  59), 20.103% complete (156 of 776)
          working on shell pair (  2  40), 30.155% complete (234 of 776)
          working on shell pair (  3  21), 40.206% complete (312 of 776)
          working on shell pair (  4   2), 50.258% complete (390 of 776)
          working on shell pair (  4  80), 60.309% complete (468 of 776)
          working on shell pair (  5  61), 70.361% complete (546 of 776)
          working on shell pair (  6  42), 80.412% complete (624 of 776)
          working on shell pair (  7  23), 90.464% complete (702 of 776)
        End of loop over shells
        Begin third q.t.
        End of third q.t.
        Begin fourth q.t.
        End of fourth q.t.
      Exited (mn|xy) integrals evaluator (transform type ijxy)
      Detecting non-totally-symmetric integrals ... none
      Begin computation of Coulomb matrix
      Computing intermediates on 1 processors
      End of computation of Coulomb matrix
    Exited Coulomb matrix evaluator

    Entered exchange matrix evaluator
      Entered (mx|ny) integrals evaluator (transform type ikjy)
        Memory available per node:      10000000 Bytes
        Static memory used per node:    3483752 Bytes
        Total memory used per node:     5547128 Bytes
        Memory required for one pass:   5547128 Bytes
        Minimum memory required:        3950008 Bytes
        Number of passes:               1
        Batch size:                     5
        Beginning pass 1
        Begin loop over shells (ints, 1+2+3 q.t.)
          working on shell pair (  0   0),  0.000% complete (0 of 36)
          working on shell pair (  2   1), 11.111% complete (4 of 36)
          working on shell pair (  3   2), 22.222% complete (8 of 36)
          working on shell pair (  4   2), 33.333% complete (12 of 36)
          working on shell pair (  5   1), 44.444% complete (16 of 36)
          working on shell pair (  5   5), 55.556% complete (20 of 36)
          working on shell pair (  6   3), 66.667% complete (24 of 36)
          working on shell pair (  7   0), 77.778% complete (28 of 36)
          working on shell pair (  7   4), 88.889% complete (32 of 36)
        End of loop over shells
        Begin fourth q.t.
        End of fourth q.t.
      Exited (mx|ny) integrals evaluator (transform type ikjy)
      Detecting non-totally-symmetric integrals ... none
      Begin computation of exchange matrix
      Computing intermediates on 1 processors
      End of computation of exchange matrix
    Exited exchange matrix evaluator
    Entered (im|jA) integrals evaluator (transform type ikjy)
      Memory available per node:      10000000 Bytes
      Static memory used per node:    3483568 Bytes
      Total memory used per node:     3971608 Bytes
      Memory required for one pass:   3971608 Bytes
      Minimum memory required:        3615448 Bytes
      Number of passes:               1
      Batch size:                     4
      Beginning pass 1
      Begin loop over shells (ints, 1+2+3 q.t.)
        working on shell pair (  0   0),  0.000% complete (0 of 776)
        working on shell pair (  9   6), 10.052% complete (78 of 776)
        working on shell pair ( 19   4), 20.103% complete (156 of 776)
        working on shell pair ( 29   2), 30.155% complete (234 of 776)
        working on shell pair ( 39   0), 40.206% complete (312 of 776)
        working on shell pair ( 48   6), 50.258% complete (390 of 776)
        working on shell pair ( 58   4), 60.309% complete (468 of 776)
        working on shell pair ( 68   2), 70.361% complete (546 of 776)
        working on shell pair ( 78   0), 80.412% complete (624 of 776)
        working on shell pair ( 87   6), 90.464% complete (702 of 776)
      End of loop over shells
      Begin fourth q.t.
      End of fourth q.t.
    Exited (im|jA) integrals evaluator (transform type ikjy)
    Detecting non-totally-symmetric integrals ... none
    Entered (km|lfA) integrals evaluator (transform type ikjy)
      Memory available per node:      10000000 Bytes
      Static memory used per node:    3944896 Bytes
      Total memory used per node:     4458024 Bytes
      Memory required for one pass:   4458024 Bytes
      Minimum memory required:        4083048 Bytes
      Number of passes:               1
      Batch size:                     4
      Beginning pass 1
      Begin loop over shells (ints, 1+2+3 q.t.)
        working on shell pair (  0   0),  0.000% complete (0 of 4753)
        working on shell pair ( 30  10),  9.994% complete (475 of 4753)
        working on shell pair ( 43   4), 19.987% complete (950 of 4753)
        working on shell pair ( 52  47), 29.981% complete (1425 of 4753)
        working on shell pair ( 61   9), 39.975% complete (1900 of 4753)
        working on shell pair ( 68  29), 49.968% complete (2375 of 4753)
        working on shell pair ( 75   0), 59.962% complete (2850 of 4753)
        working on shell pair ( 81   4), 69.956% complete (3325 of 4753)
        working on shell pair ( 86  59), 79.950% complete (3800 of 4753)
        working on shell pair ( 91  89), 89.943% complete (4275 of 4753)
        working on shell pair ( 96  94), 99.937% complete (4750 of 4753)
      End of loop over shells
      Begin fourth q.t.
      End of fourth q.t.
    Exited (km|lfA) integrals evaluator (transform type ikjy)
    Detecting non-totally-symmetric integrals ... none
    Entered (lfm|kA) integrals evaluator (transform type ikjy)
      Memory available per node:      10000000 Bytes
      Static memory used per node:    3628056 Bytes
      Total memory used per node:     4116096 Bytes
      Memory required for one pass:   4116096 Bytes
      Minimum memory required:        3759936 Bytes
      Number of passes:               1
      Batch size:                     4
      Beginning pass 1
      Begin loop over shells (ints, 1+2+3 q.t.)
        working on shell pair (  0   0),  0.000% complete (0 of 776)
        working on shell pair (  9   6), 10.052% complete (78 of 776)
        working on shell pair ( 19   4), 20.103% complete (156 of 776)
        working on shell pair ( 29   2), 30.155% complete (234 of 776)
        working on shell pair ( 39   0), 40.206% complete (312 of 776)
        working on shell pair ( 48   6), 50.258% complete (390 of 776)
        working on shell pair ( 58   4), 60.309% complete (468 of 776)
        working on shell pair ( 68   2), 70.361% complete (546 of 776)
        working on shell pair ( 78   0), 80.412% complete (624 of 776)
        working on shell pair ( 87   6), 90.464% complete (702 of 776)
      End of loop over shells
      Begin fourth q.t.
      End of fourth q.t.
    Exited (lfm|kA) integrals evaluator (transform type ikjy)
    Detecting non-totally-symmetric integrals ... none
    Computing intermediates on 1 processors
    Entered (kp|lfq) integrals evaluator (transform type ikjy)
      Memory available per node:      10000000 Bytes
      Static memory used per node:    2730456 Bytes
      Total memory used per node:     2974072 Bytes
      Memory required for one pass:   2974072 Bytes
      Minimum memory required:        2795224 Bytes
      Number of passes:               1
      Batch size:                     4
      Beginning pass 1
      Begin loop over shells (ints, 1+2+3 q.t.)
        working on shell pair (  0   0),  0.000% complete (0 of 776)
        working on shell pair (  0  78), 10.052% complete (78 of 776)
        working on shell pair (  1  59), 20.103% complete (156 of 776)
        working on shell pair (  2  40), 30.155% complete (234 of 776)
        working on shell pair (  3  21), 40.206% complete (312 of 776)
        working on shell pair (  4   2), 50.258% complete (390 of 776)
        working on shell pair (  4  80), 60.309% complete (468 of 776)
        working on shell pair (  5  61), 70.361% complete (546 of 776)
        working on shell pair (  6  42), 80.412% complete (624 of 776)
        working on shell pair (  7  23), 90.464% complete (702 of 776)
      End of loop over shells
      Begin fourth q.t.
      End of fourth q.t.
    Exited (kp|lfq) integrals evaluator (transform type ikjy)
    Detecting non-totally-symmetric integrals ... none
  Exited B(GBC2) intermediate evaluator

  Singlet MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.007607618   -0.003905080   -0.011512698
      2       1     -0.008531603   -0.008171854   -0.016703457
      2       2     -0.018168074   -0.007412700   -0.025580774
      3       1     -0.008531603   -0.008171854   -0.016703457
      3       2     -0.011353110   -0.004351271   -0.015704381
      3       3     -0.018168074   -0.007412700   -0.025580774
      4       1     -0.008531603   -0.008171854   -0.016703457
      4       2     -0.011353110   -0.004351271   -0.015704381
      4       3     -0.011353110   -0.004351271   -0.015704381
      4       4     -0.018168074   -0.007412700   -0.025580774

  Triplet MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.005219294   -0.001814550   -0.007033844
      3       1     -0.005219294   -0.001814550   -0.007033844
      3       2     -0.023149882   -0.004933085   -0.028082968
      4       1     -0.005219294   -0.001814550   -0.007033844
      4       2     -0.023149882   -0.004933085   -0.028082968
      4       3     -0.023149882   -0.004933085   -0.028082968

  Singlet MP2 correlation energy [au]:            -0.121765980140
  Triplet MP2 correlation energy [au]:            -0.085107528406
  Singlet (MP2)-R12/ A correlation energy [au]:   -0.063712552827
  Triplet (MP2)-R12/ A correlation energy [au]:   -0.020242905013
  Singlet MP2-R12/ A correlation energy [au]:     -0.185478532967
  Triplet MP2-R12/ A correlation energy [au]:     -0.105350433419

  RHF energy [au]:                           -128.496349730541
  MP2 correlation energy [au]:                 -0.206873508546
  (MBPT2)-R12/ A correlation energy [au]:      -0.083955457840
  MBPT2-R12/ A correlation energy [au]:        -0.290828966386
  MBPT2-R12/ A energy [au]:                  -128.787178696927


  Singlet MBPT2-R12/A' pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.007607618   -0.003759741   -0.011367359
      2       1     -0.008531603   -0.008171854   -0.016703457
      2       2     -0.018168074   -0.007632930   -0.025801004
      3       1     -0.008531603   -0.008171854   -0.016703457
      3       2     -0.011353110   -0.004351271   -0.015704381
      3       3     -0.018168074   -0.007632930   -0.025801004
      4       1     -0.008531603   -0.008171854   -0.016703457
      4       2     -0.011353110   -0.004351271   -0.015704381
      4       3     -0.011353110   -0.004351271   -0.015704381
      4       4     -0.018168074   -0.007632930   -0.025801004

  Triplet MBPT2-R12/A' pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.005219294   -0.001814550   -0.007033844
      3       1     -0.005219294   -0.001814550   -0.007033844
      3       2     -0.023149882   -0.004933085   -0.028082968
      4       1     -0.005219294   -0.001814550   -0.007033844
      4       2     -0.023149882   -0.004933085   -0.028082968
      4       3     -0.023149882   -0.004933085   -0.028082968

  Singlet MP2 correlation energy [au]:            -0.121765980140
  Triplet MP2 correlation energy [au]:            -0.085107528406
  Singlet (MP2)-R12/A' correlation energy [au]:   -0.064227904158
  Triplet (MP2)-R12/A' correlation energy [au]:   -0.020242905013
  Singlet MP2-R12/A' correlation energy [au]:     -0.185993884298
  Triplet MP2-R12/A' correlation energy [au]:     -0.105350433419

  RHF energy [au]:                           -128.496349730541
  MP2 correlation energy [au]:                 -0.206873508546
  (MBPT2)-R12/A' correlation energy [au]:      -0.084470809171
  MBPT2-R12/A' correlation energy [au]:        -0.291344317717
  MBPT2-R12/A' energy [au]:                  -128.787694048258

Value of the MolecularEnergy: -128.7876940483

  MBPT2_R12:
    GBC assumed: false
    EBC assumed: true
    ABS method variant: CABS+ (Valeev using the union of OBS and ABS for RI)
    Standard Approximation: A'
    Spin-adapted algorithm: true
    How to Store Transformed Integrals: posix

    Transformed Integrals file suffix: ./methods_mp2r12ap_+ebc.r12ints

    Auxiliary Basis Set (ABS):
      GaussianBasisSet:
        nbasis = 299
        nshell = 89
        nprim  = 89
        name = "K32s15f"

     Virtuals Basis Set (VBS):
      GaussianBasisSet:
        nbasis = 23
        nshell = 8
        nprim  = 17
        name = "aug-cc-pVDZ"

    MBPT2:
      Function Parameters:
        value_accuracy    = 4.203565e-08 (1.000000e-06) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: Ne
        molecule: (
          symmetry = d2h
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1    Ne [    0.0000000000     0.0000000000     0.0000000000]
          }
        )
        Atomic Masses:
           19.99244

      Electronic basis:
        GaussianBasisSet:
          nbasis = 23
          nshell = 8
          nprim  = 17
          name = "aug-cc-pVDZ"
      Reference Wavefunction:
        Function Parameters:
          value_accuracy    = 4.203565e-10 (1.000000e-08) (computed)
          gradient_accuracy = 0.000000e+00 (1.000000e-06)
          hessian_accuracy  = 0.000000e+00 (1.000000e-04)

        Molecule:
          Molecular formula: Ne
          molecule: (
            symmetry = d2h
            unit = "angstrom"
            {  n atoms                        geometry                     }={
               1    Ne [    0.0000000000     0.0000000000     0.0000000000]
            }
          )
          Atomic Masses:
             19.99244

        Electronic basis:
          GaussianBasisSet:
            nbasis = 23
            nshell = 8
            nprim  = 17
            name = "aug-cc-pVDZ"
        SCF Parameters:
          maxiter = 40
          density_reset_frequency = 10
          level_shift = 0.000000

        CLSCF Parameters:
          charge = 0
          ndocc = 5
          docc = [ 2 0 0 0 0 1 1 1 ]


                                        CPU   Wall
mpqc:                                728.18 785.54
  calc:                              727.87 785.20
    mp2-r12/a energy:                727.87 785.20
      B(GBC1) intermediate:          311.64 336.76
        MO ints retrieve:              0.01   0.10
        coulomb:                      13.82  15.00
          MO ints retrieve:            0.00   0.00
          tbint_tform_ijxy (mn|xy):   13.80  14.88
            mp2-r12/a passes:         13.45  14.48
              3. q.t.:                 0.14   0.17
              4. q.t.:                 0.01   0.00
              MO ints store:           0.01   0.00
              ints+1qt+2qt:           13.28  14.30
        exchange:                     14.17  15.27
          MO ints retrieve:            0.00   0.00
          tbint_tform_ikjy (mx|ny):   14.16  15.17
            mp2-r12/a passes:         14.15  15.15
              4. q.t.:                 0.00   0.00
              MO ints store:           0.00   0.00
              ints+1qt+2qt+3qt:       14.13  15.13
        tbint_tform_ikjy (iMf|jA):   256.22 276.57
          mp2-r12/a passes:          255.84 276.15
            4. q.t.:                   0.08   0.08
            MO ints store:             0.00   0.00
            ints+1qt+2qt+3qt:        255.75 276.06
        tbint_tform_ikjy (iMf|ja):    13.17  14.02
          mp2-r12/a passes:           13.17  14.01
            4. q.t.:                   0.00   0.00
            MO ints store:             0.00   0.00
            ints+1qt+2qt+3qt:         13.17  14.01
        tbint_tform_ikjy (im|jA):     14.03  15.05
          mp2-r12/a passes:           13.66  14.63
            4. q.t.:                   0.08   0.08
            MO ints store:             0.00   0.00
            ints+1qt+2qt+3qt:         13.57  14.53
      B(GBC2) intermediate:          386.00 415.34
        MO ints retrieve:              0.00   0.01
        coulomb:                      13.71  14.49
          MO ints retrieve:            0.00   0.00
          tbint_tform_ijxy (mn|xy):   13.70  14.46
            mp2-r12/a passes:         13.37  14.09
              3. q.t.:                 0.15   0.16
              4. q.t.:                 0.01   0.00
              MO ints store:           0.01   0.00
              ints+1qt+2qt:           13.19  13.91
        exchange:                     14.16  15.09
          MO ints retrieve:            0.00   0.00
          tbint_tform_ikjy (mx|ny):   14.15  14.99
            mp2-r12/a passes:         14.13  14.98
              4. q.t.:                 0.01   0.00
              MO ints store:           0.00   0.00
              ints+1qt+2qt+3qt:       14.12  14.96
        tbint_tform_ikjy (im|jA):     13.93  14.69
          mp2-r12/a passes:           13.56  14.32
            4. q.t.:                   0.08   0.08
            MO ints store:             0.00   0.00
            ints+1qt+2qt+3qt:         13.47  14.23
        tbint_tform_ikjy (km|lfA):    76.02  79.82
          mp2-r12/a passes:           75.64  79.41
            4. q.t.:                   0.08   0.09
            MO ints store:             0.01   0.00
            ints+1qt+2qt+3qt:         75.55  79.31
        tbint_tform_ikjy (kp|lfq):    13.23  16.43
          mp2-r12/a passes:           13.22  16.42
            4. q.t.:                   0.00   0.00
            MO ints store:             0.00   0.00
            ints+1qt+2qt+3qt:         13.21  16.41
        tbint_tform_ikjy (lfm|kA):   254.22 273.47
          mp2-r12/a passes:          253.86 273.05
            4. q.t.:                   0.07   0.08
            MO ints store:             0.00   0.00
            ints+1qt+2qt+3qt:        253.77 272.95
      mp2-r12/a pair energies:         0.01   0.01
      mp2-r12/a' pair energies:        0.02   0.02
      mp2-r12a intermeds:             15.69  17.05
        intermediates:                 0.09   0.09
          MO ints contraction:         0.02   0.05
          MO ints retrieve:            0.02   0.01
        tbint_tform_ikjy (ik|jy):     14.64  15.76
          mp2-r12/a passes:           14.29  15.38
            4. q.t.:                   0.14   0.16
            MO ints store:             0.01   0.01
            ints+1qt+2qt+3qt:         14.11  15.20
        tbint_tform_ikjy (ip|jq):      0.94   1.02
          mp2-r12/a passes:            0.93   1.02
            4. q.t.:                   0.00   0.00
            MO ints store:             0.00   0.00
            ints+1qt+2qt+3qt:          0.92   1.01
      vector:                          2.88   3.05
        density:                       0.01   0.01
        evals:                         0.02   0.03
        extrap:                        0.05   0.05
        fock:                          2.75   2.91
          accum:                       0.00   0.00
          ao_gmat:                     2.18   2.32
            start thread:              2.18   2.32
            stop thread:               0.00   0.00
          init pmax:                   0.00   0.00
          local data:                  0.02   0.01
          setup:                       0.23   0.26
          sum:                         0.00   0.00
          symm:                        0.28   0.29
  input:                               0.31   0.34

  End Time: Tue Aug  2 14:11:19 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_mp2r12ap_+ebc.qci0000644001335200001440000000003510250460750023344 0ustar  cljanssusersmethod: generic
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_mp2r12ap_+gbc+ebc.in0000644001335200001440000001507510316614515023742 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
 molecule: (
   symmetry = auto
   unit = angstrom
   { atoms geometry } = {
     Ne     [     0.00000000     0.00000000     0.00000000 ]
   }
 )

 basis: (
   molecule = $:molecule
   name = "aug-cc-pVDZ"
 )

 abasis: (
   molecule = $:molecule
   puream = true
   name = "K32s15f"
 )

 mpqc: (
   checkpoint = no
   savestate = no
   mole: (
     molecule = $:molecule
     basis = $:basis
     aux_basis = $:abasis
     abs_method = cabs+
     spinadapted = true
     stdapprox = "a'"
     ebc = true
     gbc = true
     memory = 100MB
     r12ints = posix
     nfzc = 1
     integrals: ()
     reference: (
       molecule = $:molecule
       basis = $:basis
       memory = 24000000
       integrals: ()
       guess_wavefunction: (
         molecule = $:molecule
         basis = $:basis
         integrals: ()
       )
     )
   )
 )

basis:neon:"K32s15f": [
  ( type: [am = s]
    {exp coef:0} = { 0.005  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.00866025403784439  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.015  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.0259807621135332  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.045  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.0779422863405995  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.135  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.233826859021798  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.405  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.701480577065395  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 1.215  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 2.10444173119618  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 3.645  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 6.31332519358855  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 10.935  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 18.9399755807657  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 32.805  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 56.819926742297  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 98.4149999999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 170.459780226891  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 295.245  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 511.379340680673  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 885.734999999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 1534.13802204202  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 2657.205  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 4602.41406612605  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 7971.61499999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 13807.2421983782  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 23914.845  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 41421.7265951345  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 71744.5349999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 124265.179785403  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.005  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.00866025403784439  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.015  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.0259807621135332  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.045  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.0779422863405995  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.135  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.233826859021798  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.405  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.701480577065395  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 1.215  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 2.10444173119618  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 3.645  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 6.31332519358855  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 10.935  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 18.9399755807657  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 32.805  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 56.819926742297  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 98.4149999999999  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 170.459780226891  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 295.245  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 511.379340680673  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 885.734999999999  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 1534.13802204202  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.021  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.0363730669589464  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.063  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.109119200876839  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.189  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.327357602630518  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.567  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.982072807891553  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 1.701  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 2.94621842367466  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 5.103  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 8.83865527102397  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 15.309  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 26.5159658130719  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 45.927  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 79.5478974392158  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 137.781  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 238.643692317647  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.0467653718043597  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.081  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.140296115413079  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.243  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.420888346239237  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.729  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 1.26266503871771  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 2.187  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 3.78799511615313  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 6.561  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 11.3639853484594  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 19.683  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 34.0919560453782  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 59.0489999999999  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 102.275868136135  1.0 }
  )
]

mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_mp2r12ap_+gbc+ebc.out0000644001335200001440000003565310273740076024153 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    powerpc-apple-darwin6.8
  User:       evaleev@v95-9.ornl-visitor.org
  Start Time: Tue Aug  2 13:47:20 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /Users/evaleev/Development/QuantumChemistry/MPQC/recent/SC/lib/atominfo.kv.
  Molecule: setting point group to d2h
  Reading file /Users/evaleev/Development/QuantumChemistry/MPQC/recent/SC/lib/basis/aug-cc-pvdz.kv.

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):             8     2     2     2     0     3     3     3
  Maximum orthogonalization residual = 2.19641
  Minimum orthogonalization residual = 0.0986169
  Using symmetric orthogonalization.
  n(basis):             8     2     2     2     0     3     3     3
  Maximum orthogonalization residual = 2.19641
  Minimum orthogonalization residual = 0.0986169
  Using guess wavefunction as starting vector
      docc = [ 2 0 0 0 0 1 1 1]
      socc = [ 0 0 0 0 0 0 0 0]

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 23

  Molecular formula Ne

  MPQC options:
    matrixkit     = 
    filename      = methods_mp2r12ap_+gbc+ebc
    restart_file  = methods_mp2r12ap_+gbc+ebc.ckpt
    restart       = yes
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    0.0000000000

  integral intermediate storage = 1712432 bytes
  integral cache = 22283152 bytes
                 48918 integrals
  iter     1 energy = -122.5194031208 delta = 3.09458e-01
                 48918 integrals
  iter     2 energy = -119.8618719548 delta = 3.11960e-01
                 48918 integrals
  iter     3 energy = -127.3802007595 delta = 2.25369e-01
                 48918 integrals
  iter     4 energy = -128.2971001730 delta = 4.77179e-02
                 48918 integrals
  iter     5 energy = -128.4954076587 delta = 3.31321e-02
                 48918 integrals
  iter     6 energy = -128.4963436508 delta = 2.00885e-03
                 48918 integrals
  iter     7 energy = -128.4963497157 delta = 1.88865e-04
                 48918 integrals
  iter     8 energy = -128.4963497305 delta = 8.16488e-06
                 48918 integrals
  iter     9 energy = -128.4963497305 delta = 3.83301e-07
                 48918 integrals
  iter    10 energy = -128.4963497305 delta = 1.31280e-07

  HOMO is     1 B3u =  -0.853040
  LUMO is     3  Ag =   0.287355

  total scf energy = -128.4963497305

  Orthogonalizing basis for space ABS:
    Using symmetric orthogonalization.
    n(basis):            68    18    18    18    15    54    54    54
    Maximum orthogonalization residual = 8.22521
    Minimum orthogonalization residual = 3.28936e-06
  Orthogonalizing basis for space RI-BS:
    WARNING: 6 basis functions ignored in symmetric orthogonalization.
    Using symmetric orthogonalization.
    n(basis):            76    20    20    20    15    57    57    57
    Maximum orthogonalization residual = 9.64519
    Minimum orthogonalization residual = 3.03235e-07
  SVD-projecting out occupied MOs symmetry-blocked out of RI-BS to obtain space RI-BS
    5 basis functions projected out of RI-BS.
    n(basis):            74    20    20    20    15    56    56    56
    Maximum singular value = 1
    Minimum singular value = 1
  SVD-projecting out unoccupied MOs symmetry-blocked out of RI-BS to obtain space RI-BS
    18 basis functions projected out of RI-BS.
    n(basis):            68    18    18    18    15    54    54    54
    Maximum singular value = 1
    Minimum singular value = 1

  Entered OBS A (GEBC) intermediates evaluator
    Entered (ip|jq) integrals evaluator (transform type ikjy)
      Memory available per node:      10000000 Bytes
      Static memory used per node:    1859936 Bytes
      Total memory used per node:     2178624 Bytes
      Memory required for one pass:   2178624 Bytes
      Minimum memory required:        1943472 Bytes
      Number of passes:               1
      Batch size:                     4
      Beginning pass 1
      Begin loop over shells (ints, 1+2+3 q.t.)
        working on shell pair (  0   0),  0.000% complete (0 of 36)
        working on shell pair (  2   1), 11.111% complete (4 of 36)
        working on shell pair (  3   2), 22.222% complete (8 of 36)
        working on shell pair (  4   2), 33.333% complete (12 of 36)
        working on shell pair (  5   1), 44.444% complete (16 of 36)
        working on shell pair (  5   5), 55.556% complete (20 of 36)
        working on shell pair (  6   3), 66.667% complete (24 of 36)
        working on shell pair (  7   0), 77.778% complete (28 of 36)
        working on shell pair (  7   4), 88.889% complete (32 of 36)
      End of loop over shells
      Begin fourth q.t.
      End of fourth q.t.
    Exited (ip|jq) integrals evaluator (transform type ikjy)
    Detecting non-totally-symmetric integrals ... none
    Begin computation of intermediates
    Computing intermediates on 1 processors
    End of computation of intermediates
  Exited OBS A (GEBC) intermediates evaluator

  Entered ABS A (GEBC) intermediates evaluator
    Entered (ik|jy) integrals evaluator (transform type ikjy)
      Memory available per node:      10000000 Bytes
      Static memory used per node:    3483568 Bytes
      Total memory used per node:     4446488 Bytes
      Memory required for one pass:   4446488 Bytes
      Minimum memory required:        3734168 Bytes
      Number of passes:               1
      Batch size:                     4
      Beginning pass 1
      Begin loop over shells (ints, 1+2+3 q.t.)
        working on shell pair (  0   0),  0.000% complete (0 of 776)
        working on shell pair (  9   6), 10.052% complete (78 of 776)
        working on shell pair ( 19   4), 20.103% complete (156 of 776)
        working on shell pair ( 29   2), 30.155% complete (234 of 776)
        working on shell pair ( 39   0), 40.206% complete (312 of 776)
        working on shell pair ( 48   6), 50.258% complete (390 of 776)
        working on shell pair ( 58   4), 60.309% complete (468 of 776)
        working on shell pair ( 68   2), 70.361% complete (546 of 776)
        working on shell pair ( 78   0), 80.412% complete (624 of 776)
        working on shell pair ( 87   6), 90.464% complete (702 of 776)
      End of loop over shells
      Begin fourth q.t.
      End of fourth q.t.
    Exited (ik|jy) integrals evaluator (transform type ikjy)
    Detecting non-totally-symmetric integrals ... none
    Begin computation of intermediates
    Computing intermediates on 1 processors
    End of computation of intermediates
  Exited ABS A (GEBC) intermediates evaluator

  Singlet MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.007607618   -0.003900026   -0.011507644
      2       1     -0.008531603   -0.008153616   -0.016685219
      2       2     -0.018168074   -0.007469589   -0.025637663
      3       1     -0.008531603   -0.008153616   -0.016685219
      3       2     -0.011353110   -0.004424330   -0.015777440
      3       3     -0.018168074   -0.007469589   -0.025637663
      4       1     -0.008531603   -0.008153616   -0.016685219
      4       2     -0.011353110   -0.004424330   -0.015777440
      4       3     -0.011353110   -0.004424330   -0.015777440
      4       4     -0.018168074   -0.007469589   -0.025637663

  Triplet MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.005219294   -0.001815403   -0.007034697
      3       1     -0.005219294   -0.001815403   -0.007034697
      3       2     -0.023149882   -0.004974503   -0.028124385
      4       1     -0.005219294   -0.001815403   -0.007034697
      4       2     -0.023149882   -0.004974503   -0.028124385
      4       3     -0.023149882   -0.004974503   -0.028124385

  Singlet MP2 correlation energy [au]:            -0.121765980140
  Triplet MP2 correlation energy [au]:            -0.085107528406
  Singlet (MP2)-R12/ A correlation energy [au]:   -0.064042628231
  Triplet (MP2)-R12/ A correlation energy [au]:   -0.020369717651
  Singlet MP2-R12/ A correlation energy [au]:     -0.185808608371
  Triplet MP2-R12/ A correlation energy [au]:     -0.105477246057

  RHF energy [au]:                           -128.496349730541
  MP2 correlation energy [au]:                 -0.206873508546
  (MBPT2)-R12/ A correlation energy [au]:      -0.084412345882
  MBPT2-R12/ A correlation energy [au]:        -0.291285854428
  MBPT2-R12/ A energy [au]:                  -128.787635584969


  Singlet MBPT2-R12/A' pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.007607618   -0.003752960   -0.011360578
      2       1     -0.008531603   -0.008153616   -0.016685219
      2       2     -0.018168074   -0.007685809   -0.025853883
      3       1     -0.008531603   -0.008153616   -0.016685219
      3       2     -0.011353110   -0.004424330   -0.015777440
      3       3     -0.018168074   -0.007685809   -0.025853883
      4       1     -0.008531603   -0.008153616   -0.016685219
      4       2     -0.011353110   -0.004424330   -0.015777440
      4       3     -0.011353110   -0.004424330   -0.015777440
      4       4     -0.018168074   -0.007685809   -0.025853883

  Triplet MBPT2-R12/A' pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.005219294   -0.001815403   -0.007034697
      3       1     -0.005219294   -0.001815403   -0.007034697
      3       2     -0.023149882   -0.004974503   -0.028124385
      4       1     -0.005219294   -0.001815403   -0.007034697
      4       2     -0.023149882   -0.004974503   -0.028124385
      4       3     -0.023149882   -0.004974503   -0.028124385

  Singlet MP2 correlation energy [au]:            -0.121765980140
  Triplet MP2 correlation energy [au]:            -0.085107528406
  Singlet (MP2)-R12/A' correlation energy [au]:   -0.064544222801
  Triplet (MP2)-R12/A' correlation energy [au]:   -0.020369717651
  Singlet MP2-R12/A' correlation energy [au]:     -0.186310202941
  Triplet MP2-R12/A' correlation energy [au]:     -0.105477246057

  RHF energy [au]:                           -128.496349730541
  MP2 correlation energy [au]:                 -0.206873508546
  (MBPT2)-R12/A' correlation energy [au]:      -0.084913940452
  MBPT2-R12/A' correlation energy [au]:        -0.291787448997
  MBPT2-R12/A' energy [au]:                  -128.788137179538

Value of the MolecularEnergy: -128.7881371795

  MBPT2_R12:
    GBC assumed: true
    EBC assumed: true
    ABS method variant: CABS+ (Valeev using the union of OBS and ABS for RI)
    Standard Approximation: A'
    Spin-adapted algorithm: true
    How to Store Transformed Integrals: posix

    Transformed Integrals file suffix: ./methods_mp2r12ap_+gbc+ebc.r12ints

    Auxiliary Basis Set (ABS):
      GaussianBasisSet:
        nbasis = 299
        nshell = 89
        nprim  = 89
        name = "K32s15f"

     Virtuals Basis Set (VBS):
      GaussianBasisSet:
        nbasis = 23
        nshell = 8
        nprim  = 17
        name = "aug-cc-pVDZ"

    MBPT2:
      Function Parameters:
        value_accuracy    = 4.203565e-08 (1.000000e-06) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: Ne
        molecule: (
          symmetry = d2h
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1    Ne [    0.0000000000     0.0000000000     0.0000000000]
          }
        )
        Atomic Masses:
           19.99244

      Electronic basis:
        GaussianBasisSet:
          nbasis = 23
          nshell = 8
          nprim  = 17
          name = "aug-cc-pVDZ"
      Reference Wavefunction:
        Function Parameters:
          value_accuracy    = 4.203565e-10 (1.000000e-08) (computed)
          gradient_accuracy = 0.000000e+00 (1.000000e-06)
          hessian_accuracy  = 0.000000e+00 (1.000000e-04)

        Molecule:
          Molecular formula: Ne
          molecule: (
            symmetry = d2h
            unit = "angstrom"
            {  n atoms                        geometry                     }={
               1    Ne [    0.0000000000     0.0000000000     0.0000000000]
            }
          )
          Atomic Masses:
             19.99244

        Electronic basis:
          GaussianBasisSet:
            nbasis = 23
            nshell = 8
            nprim  = 17
            name = "aug-cc-pVDZ"
        SCF Parameters:
          maxiter = 40
          density_reset_frequency = 10
          level_shift = 0.000000

        CLSCF Parameters:
          charge = 0
          ndocc = 5
          docc = [ 2 0 0 0 0 1 1 1 ]


                                     CPU  Wall
mpqc:                              31.03 51.23
  calc:                            30.72 50.87
    mp2-r12/a energy:              30.72 50.87
      mp2-r12/a pair energies:      0.01  0.01
      mp2-r12/a' pair energies:     0.03  0.03
      mp2-r12a intermeds:          16.37 25.23
        intermediates:              0.08  0.13
          MO ints contraction:      0.06  0.07
          MO ints retrieve:         0.00  0.02
        tbint_tform_ikjy (ik|jy):  15.25 23.55
          mp2-r12/a passes:        14.88 22.87
            4. q.t.:                0.16  0.25
            MO ints store:          0.01  0.01
            ints+1qt+2qt+3qt:      14.69 22.59
        tbint_tform_ikjy (ip|jq):   1.02  1.46
          mp2-r12/a passes:         1.02  1.45
            4. q.t.:                0.00  0.00
            MO ints store:          0.01  0.00
            ints+1qt+2qt+3qt:       1.01  1.43
      vector:                       2.73  3.37
        density:                    0.01  0.01
        evals:                      0.04  0.03
        extrap:                     0.03  0.05
        fock:                       2.60  3.22
          accum:                    0.00  0.00
          ao_gmat:                  2.09  2.45
            start thread:           2.08  2.45
            stop thread:            0.00  0.00
          init pmax:                0.00  0.00
          local data:               0.00  0.01
          setup:                    0.24  0.26
          sum:                      0.00  0.00
          symm:                     0.24  0.48
  input:                            0.31  0.36

  End Time: Tue Aug  2 13:48:11 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_mp2r12ap_+gbc+ebc.qci0000644001335200001440000000003510250460750024073 0ustar  cljanssusersmethod: generic
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_mp2r12ap_+gbc.in0000644001335200001440000001507610316614515023216 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
 molecule: (
   symmetry = auto
   unit = angstrom
   { atoms geometry } = {
     Ne     [     0.00000000     0.00000000     0.00000000 ]
   }
 )

 basis: (
   molecule = $:molecule
   name = "aug-cc-pVDZ"
 )

 abasis: (
   molecule = $:molecule
   puream = true
   name = "K32s15f"
 )

 mpqc: (
   checkpoint = no
   savestate = no
   mole: (
     molecule = $:molecule
     basis = $:basis
     aux_basis = $:abasis
     abs_method = cabs+
     spinadapted = true
     stdapprox = "a'"
     ebc = false
     gbc = true
     memory = 100MB
     r12ints = posix
     nfzc = 1
     integrals: ()
     reference: (
       molecule = $:molecule
       basis = $:basis
       memory = 24000000
       integrals: ()
       guess_wavefunction: (
         molecule = $:molecule
         basis = $:basis
         integrals: ()
       )
     )
   )
 )

basis:neon:"K32s15f": [
  ( type: [am = s]
    {exp coef:0} = { 0.005  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.00866025403784439  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.015  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.0259807621135332  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.045  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.0779422863405995  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.135  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.233826859021798  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.405  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.701480577065395  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 1.215  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 2.10444173119618  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 3.645  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 6.31332519358855  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 10.935  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 18.9399755807657  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 32.805  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 56.819926742297  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 98.4149999999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 170.459780226891  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 295.245  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 511.379340680673  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 885.734999999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 1534.13802204202  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 2657.205  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 4602.41406612605  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 7971.61499999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 13807.2421983782  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 23914.845  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 41421.7265951345  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 71744.5349999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 124265.179785403  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.005  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.00866025403784439  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.015  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.0259807621135332  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.045  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.0779422863405995  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.135  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.233826859021798  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.405  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.701480577065395  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 1.215  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 2.10444173119618  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 3.645  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 6.31332519358855  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 10.935  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 18.9399755807657  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 32.805  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 56.819926742297  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 98.4149999999999  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 170.459780226891  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 295.245  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 511.379340680673  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 885.734999999999  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 1534.13802204202  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.021  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.0363730669589464  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.063  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.109119200876839  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.189  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.327357602630518  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.567  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.982072807891553  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 1.701  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 2.94621842367466  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 5.103  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 8.83865527102397  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 15.309  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 26.5159658130719  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 45.927  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 79.5478974392158  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 137.781  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 238.643692317647  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.0467653718043597  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.081  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.140296115413079  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.243  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.420888346239237  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.729  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 1.26266503871771  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 2.187  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 3.78799511615313  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 6.561  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 11.3639853484594  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 19.683  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 34.0919560453782  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 59.0489999999999  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 102.275868136135  1.0 }
  )
]

mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_mp2r12ap_+gbc.out0000644001335200001440000005206010273740076023415 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    powerpc-apple-darwin6.8
  User:       evaleev@v95-9.ornl-visitor.org
  Start Time: Tue Aug  2 13:55:22 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /Users/evaleev/Development/QuantumChemistry/MPQC/recent/SC/lib/atominfo.kv.
  Molecule: setting point group to d2h
  Reading file /Users/evaleev/Development/QuantumChemistry/MPQC/recent/SC/lib/basis/aug-cc-pvdz.kv.

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):             8     2     2     2     0     3     3     3
  Maximum orthogonalization residual = 2.19641
  Minimum orthogonalization residual = 0.0986169
  Using symmetric orthogonalization.
  n(basis):             8     2     2     2     0     3     3     3
  Maximum orthogonalization residual = 2.19641
  Minimum orthogonalization residual = 0.0986169
  Using guess wavefunction as starting vector
      docc = [ 2 0 0 0 0 1 1 1]
      socc = [ 0 0 0 0 0 0 0 0]

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 23

  Molecular formula Ne

  MPQC options:
    matrixkit     = 
    filename      = methods_mp2r12ap_+gbc
    restart_file  = methods_mp2r12ap_+gbc.ckpt
    restart       = yes
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    0.0000000000

  integral intermediate storage = 1712432 bytes
  integral cache = 22283152 bytes
                 48918 integrals
  iter     1 energy = -122.5194031208 delta = 3.09458e-01
                 48918 integrals
  iter     2 energy = -119.8618719548 delta = 3.11960e-01
                 48918 integrals
  iter     3 energy = -127.3802007595 delta = 2.25369e-01
                 48918 integrals
  iter     4 energy = -128.2971001730 delta = 4.77179e-02
                 48918 integrals
  iter     5 energy = -128.4954076587 delta = 3.31321e-02
                 48918 integrals
  iter     6 energy = -128.4963436508 delta = 2.00885e-03
                 48918 integrals
  iter     7 energy = -128.4963497157 delta = 1.88865e-04
                 48918 integrals
  iter     8 energy = -128.4963497305 delta = 8.16488e-06
                 48918 integrals
  iter     9 energy = -128.4963497305 delta = 3.83301e-07
                 48918 integrals
  iter    10 energy = -128.4963497305 delta = 1.31280e-07

  HOMO is     1 B3u =  -0.853040
  LUMO is     3  Ag =   0.287355

  total scf energy = -128.4963497305

  Orthogonalizing basis for space ABS:
    Using symmetric orthogonalization.
    n(basis):            68    18    18    18    15    54    54    54
    Maximum orthogonalization residual = 8.22521
    Minimum orthogonalization residual = 3.28936e-06
  Orthogonalizing basis for space RI-BS:
    WARNING: 6 basis functions ignored in symmetric orthogonalization.
    Using symmetric orthogonalization.
    n(basis):            76    20    20    20    15    57    57    57
    Maximum orthogonalization residual = 9.64519
    Minimum orthogonalization residual = 3.03235e-07
  SVD-projecting out occupied MOs symmetry-blocked out of RI-BS to obtain space RI-BS
    5 basis functions projected out of RI-BS.
    n(basis):            74    20    20    20    15    56    56    56
    Maximum singular value = 1
    Minimum singular value = 1
  SVD-projecting out unoccupied MOs symmetry-blocked out of RI-BS to obtain space RI-BS
    18 basis functions projected out of RI-BS.
    n(basis):            68    18    18    18    15    54    54    54
    Maximum singular value = 1
    Minimum singular value = 1

  Entered OBS A (GEBC) intermediates evaluator
    Entered (ip|jq) integrals evaluator (transform type ikjy)
      Memory available per node:      10000000 Bytes
      Static memory used per node:    1859936 Bytes
      Total memory used per node:     2178624 Bytes
      Memory required for one pass:   2178624 Bytes
      Minimum memory required:        1943472 Bytes
      Number of passes:               1
      Batch size:                     4
      Beginning pass 1
      Begin loop over shells (ints, 1+2+3 q.t.)
        working on shell pair (  0   0),  0.000% complete (0 of 36)
        working on shell pair (  2   1), 11.111% complete (4 of 36)
        working on shell pair (  3   2), 22.222% complete (8 of 36)
        working on shell pair (  4   2), 33.333% complete (12 of 36)
        working on shell pair (  5   1), 44.444% complete (16 of 36)
        working on shell pair (  5   5), 55.556% complete (20 of 36)
        working on shell pair (  6   3), 66.667% complete (24 of 36)
        working on shell pair (  7   0), 77.778% complete (28 of 36)
        working on shell pair (  7   4), 88.889% complete (32 of 36)
      End of loop over shells
      Begin fourth q.t.
      End of fourth q.t.
    Exited (ip|jq) integrals evaluator (transform type ikjy)
    Detecting non-totally-symmetric integrals ... none
    Begin computation of intermediates
    Computing intermediates on 1 processors
    End of computation of intermediates
  Exited OBS A (GEBC) intermediates evaluator

  Entered ABS A (GEBC) intermediates evaluator
    Entered (ik|jy) integrals evaluator (transform type ikjy)
      Memory available per node:      10000000 Bytes
      Static memory used per node:    3483568 Bytes
      Total memory used per node:     4446488 Bytes
      Memory required for one pass:   4446488 Bytes
      Minimum memory required:        3734168 Bytes
      Number of passes:               1
      Batch size:                     4
      Beginning pass 1
      Begin loop over shells (ints, 1+2+3 q.t.)
        working on shell pair (  0   0),  0.000% complete (0 of 776)
        working on shell pair (  9   6), 10.052% complete (78 of 776)
        working on shell pair ( 19   4), 20.103% complete (156 of 776)
        working on shell pair ( 29   2), 30.155% complete (234 of 776)
        working on shell pair ( 39   0), 40.206% complete (312 of 776)
        working on shell pair ( 48   6), 50.258% complete (390 of 776)
        working on shell pair ( 58   4), 60.309% complete (468 of 776)
        working on shell pair ( 68   2), 70.361% complete (546 of 776)
        working on shell pair ( 78   0), 80.412% complete (624 of 776)
        working on shell pair ( 87   6), 90.464% complete (702 of 776)
      End of loop over shells
      Begin fourth q.t.
      End of fourth q.t.
    Exited (ik|jy) integrals evaluator (transform type ikjy)
    Detecting non-totally-symmetric integrals ... none
    Begin computation of intermediates
    Computing intermediates on 1 processors
    End of computation of intermediates
  Exited ABS A (GEBC) intermediates evaluator

  Entered A intermediate evaluator

    Entered Coulomb matrix evaluator
      Entered (mn|xy) integrals evaluator (transform type ijxy)
        Memory available per node:      10000000 Bytes
        Static memory used per node:    3486328 Bytes
        Total memory used per node:     4955944 Bytes
        Memory required for one pass:   4955944 Bytes
        Minimum memory required:        3824264 Bytes
        Number of passes:               1
        Batch size:                     5
        Beginning pass 1
        Begin loop over shells (ints, 1+2 q.t.)
          working on shell pair (  0   0),  0.000% complete (0 of 776)
          working on shell pair (  0  78), 10.052% complete (78 of 776)
          working on shell pair (  1  59), 20.103% complete (156 of 776)
          working on shell pair (  2  40), 30.155% complete (234 of 776)
          working on shell pair (  3  21), 40.206% complete (312 of 776)
          working on shell pair (  4   2), 50.258% complete (390 of 776)
          working on shell pair (  4  80), 60.309% complete (468 of 776)
          working on shell pair (  5  61), 70.361% complete (546 of 776)
          working on shell pair (  6  42), 80.412% complete (624 of 776)
          working on shell pair (  7  23), 90.464% complete (702 of 776)
        End of loop over shells
        Begin third q.t.
        End of third q.t.
        Begin fourth q.t.
        End of fourth q.t.
      Exited (mn|xy) integrals evaluator (transform type ijxy)
      Detecting non-totally-symmetric integrals ... none
      Begin computation of Coulomb matrix
      Computing intermediates on 1 processors
      End of computation of Coulomb matrix
    Exited Coulomb matrix evaluator

    Entered exchange matrix evaluator
      Entered (mx|ny) integrals evaluator (transform type ikjy)
        Memory available per node:      10000000 Bytes
        Static memory used per node:    3486328 Bytes
        Total memory used per node:     5549704 Bytes
        Memory required for one pass:   5549704 Bytes
        Minimum memory required:        3952584 Bytes
        Number of passes:               1
        Batch size:                     5
        Beginning pass 1
        Begin loop over shells (ints, 1+2+3 q.t.)
          working on shell pair (  0   0),  0.000% complete (0 of 36)
          working on shell pair (  2   1), 11.111% complete (4 of 36)
          working on shell pair (  3   2), 22.222% complete (8 of 36)
          working on shell pair (  4   2), 33.333% complete (12 of 36)
          working on shell pair (  5   1), 44.444% complete (16 of 36)
          working on shell pair (  5   5), 55.556% complete (20 of 36)
          working on shell pair (  6   3), 66.667% complete (24 of 36)
          working on shell pair (  7   0), 77.778% complete (28 of 36)
          working on shell pair (  7   4), 88.889% complete (32 of 36)
        End of loop over shells
        Begin fourth q.t.
        End of fourth q.t.
      Exited (mx|ny) integrals evaluator (transform type ikjy)
      Detecting non-totally-symmetric integrals ... none
      Begin computation of exchange matrix
      Computing intermediates on 1 processors
      End of computation of exchange matrix
    Exited exchange matrix evaluator
    Entered (ia|jB_f) integrals evaluator (transform type ikjy)
      Memory available per node:      10000000 Bytes
      Static memory used per node:    2762104 Bytes
      Total memory used per node:     4385096 Bytes
      Memory required for one pass:   4385096 Bytes
      Minimum memory required:        3203384 Bytes
      Number of passes:               1
      Batch size:                     4
      Beginning pass 1
      Begin loop over shells (ints, 1+2+3 q.t.)
        working on shell pair (  0   0),  0.000% complete (0 of 776)
        working on shell pair (  9   6), 10.052% complete (78 of 776)
        working on shell pair ( 19   4), 20.103% complete (156 of 776)
        working on shell pair ( 29   2), 30.155% complete (234 of 776)
        working on shell pair ( 39   0), 40.206% complete (312 of 776)
        working on shell pair ( 48   6), 50.258% complete (390 of 776)
        working on shell pair ( 58   4), 60.309% complete (468 of 776)
        working on shell pair ( 68   2), 70.361% complete (546 of 776)
        working on shell pair ( 78   0), 80.412% complete (624 of 776)
        working on shell pair ( 87   6), 90.464% complete (702 of 776)
      End of loop over shells
      Begin fourth q.t.
      End of fourth q.t.
    Exited (ia|jB_f) integrals evaluator (transform type ikjy)
    Detecting non-totally-symmetric integrals ... none
    Computing intermediates on 1 processors
  Exited A intermediate evaluator

  Entered MP2 T2 amplitude evaluator
    Computing intermediates on 1 processors
  Exited MP2 T2 amplitude evaluator

  Entered R amplitude evaluator
    Computing intermediates on 1 processors
  Exited R amplitude evaluator

  Singlet MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.007607618   -0.003820068   -0.011427686
      2       1     -0.008531603   -0.008391378   -0.016922981
      2       2     -0.018168074   -0.006999743   -0.025167817
      3       1     -0.008531603   -0.008391378   -0.016922981
      3       2     -0.011353110   -0.004061381   -0.015414491
      3       3     -0.018168074   -0.006999743   -0.025167817
      4       1     -0.008531603   -0.008391378   -0.016922981
      4       2     -0.011353110   -0.004061381   -0.015414491
      4       3     -0.011353110   -0.004061381   -0.015414491
      4       4     -0.018168074   -0.006999743   -0.025167817

  Triplet MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.005219294   -0.001988239   -0.007207533
      3       1     -0.005219294   -0.001988239   -0.007207533
      3       2     -0.023149882   -0.004553281   -0.027703163
      4       1     -0.005219294   -0.001988239   -0.007207533
      4       2     -0.023149882   -0.004553281   -0.027703163
      4       3     -0.023149882   -0.004553281   -0.027703163

  Singlet MP2 correlation energy [au]:            -0.121765980140
  Triplet MP2 correlation energy [au]:            -0.085107528406
  Singlet (MP2)-R12/ A correlation energy [au]:   -0.062177575226
  Triplet (MP2)-R12/ A correlation energy [au]:   -0.019624560781
  Singlet MP2-R12/ A correlation energy [au]:     -0.183943555366
  Triplet MP2-R12/ A correlation energy [au]:     -0.104732089187

  RHF energy [au]:                           -128.496349730541
  MP2 correlation energy [au]:                 -0.206873508546
  (MBPT2)-R12/ A correlation energy [au]:      -0.081802136008
  MBPT2-R12/ A correlation energy [au]:        -0.288675644554
  MBPT2-R12/ A energy [au]:                  -128.785025375094


  Singlet MBPT2-R12/A' pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.007607618   -0.003693843   -0.011301461
      2       1     -0.008531603   -0.008437902   -0.016969505
      2       2     -0.018168074   -0.007255986   -0.025424061
      3       1     -0.008531603   -0.008437902   -0.016969505
      3       2     -0.011353110   -0.004105694   -0.015458804
      3       3     -0.018168074   -0.007255986   -0.025424061
      4       1     -0.008531603   -0.008437902   -0.016969505
      4       2     -0.011353110   -0.004105694   -0.015458804
      4       3     -0.011353110   -0.004105694   -0.015458804
      4       4     -0.018168074   -0.007255986   -0.025424061

  Triplet MBPT2-R12/A' pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.005219294   -0.002001975   -0.007221269
      3       1     -0.005219294   -0.002001975   -0.007221269
      3       2     -0.023149882   -0.004606531   -0.027756414
      4       1     -0.005219294   -0.002001975   -0.007221269
      4       2     -0.023149882   -0.004606531   -0.027756414
      4       3     -0.023149882   -0.004606531   -0.027756414

  Singlet MP2 correlation energy [au]:            -0.121765980140
  Triplet MP2 correlation energy [au]:            -0.085107528406
  Singlet (MP2)-R12/A' correlation energy [au]:   -0.063092589866
  Triplet (MP2)-R12/A' correlation energy [au]:   -0.019825519369
  Singlet MP2-R12/A' correlation energy [au]:     -0.184858570006
  Triplet MP2-R12/A' correlation energy [au]:     -0.104933047774

  RHF energy [au]:                           -128.496349730541
  MP2 correlation energy [au]:                 -0.206873508546
  (MBPT2)-R12/A' correlation energy [au]:      -0.082918109235
  MBPT2-R12/A' correlation energy [au]:        -0.289791617781
  MBPT2-R12/A' energy [au]:                  -128.786141348322

Value of the MolecularEnergy: -128.7861413483

  MBPT2_R12:
    GBC assumed: true
    EBC assumed: false
    ABS method variant: CABS+ (Valeev using the union of OBS and ABS for RI)
    Standard Approximation: A'
    Spin-adapted algorithm: true
    How to Store Transformed Integrals: posix

    Transformed Integrals file suffix: ./methods_mp2r12ap_+gbc.r12ints

    Auxiliary Basis Set (ABS):
      GaussianBasisSet:
        nbasis = 299
        nshell = 89
        nprim  = 89
        name = "K32s15f"

     Virtuals Basis Set (VBS):
      GaussianBasisSet:
        nbasis = 23
        nshell = 8
        nprim  = 17
        name = "aug-cc-pVDZ"

    MBPT2:
      Function Parameters:
        value_accuracy    = 4.203565e-08 (1.000000e-06) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: Ne
        molecule: (
          symmetry = d2h
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1    Ne [    0.0000000000     0.0000000000     0.0000000000]
          }
        )
        Atomic Masses:
           19.99244

      Electronic basis:
        GaussianBasisSet:
          nbasis = 23
          nshell = 8
          nprim  = 17
          name = "aug-cc-pVDZ"
      Reference Wavefunction:
        Function Parameters:
          value_accuracy    = 4.203565e-10 (1.000000e-08) (computed)
          gradient_accuracy = 0.000000e+00 (1.000000e-06)
          hessian_accuracy  = 0.000000e+00 (1.000000e-04)

        Molecule:
          Molecular formula: Ne
          molecule: (
            symmetry = d2h
            unit = "angstrom"
            {  n atoms                        geometry                     }={
               1    Ne [    0.0000000000     0.0000000000     0.0000000000]
            }
          )
          Atomic Masses:
             19.99244

        Electronic basis:
          GaussianBasisSet:
            nbasis = 23
            nshell = 8
            nprim  = 17
            name = "aug-cc-pVDZ"
        SCF Parameters:
          maxiter = 40
          density_reset_frequency = 10
          level_shift = 0.000000

        CLSCF Parameters:
          charge = 0
          ndocc = 5
          docc = [ 2 0 0 0 0 1 1 1 ]


                                       CPU  Wall
mpqc:                                73.48 80.45
  calc:                              73.17 80.08
    mp2-r12/a energy:                73.17 80.08
      A intermediate:                42.15 45.41
        MO ints retrieve:             0.00  0.00
        coulomb:                     13.73 14.83
          MO ints retrieve:           0.00  0.00
          tbint_tform_ijxy (mn|xy):  13.67 14.72
            mp2-r12/a passes:        13.33 14.31
              3. q.t.:                0.16  0.21
              4. q.t.:                0.01  0.01
              MO ints store:          0.01  0.01
              ints+1qt+2qt:          13.13 14.06
        exchange:                    14.37 15.55
          MO ints retrieve:           0.01  0.00
          tbint_tform_ikjy (mx|ny):  14.31 15.35
            mp2-r12/a passes:        14.30 15.33
              4. q.t.:                0.01  0.01
              MO ints store:          0.01  0.01
              ints+1qt+2qt+3qt:      14.25 15.29
        tbint_tform_ikjy (ia|jB_f):  13.85 14.82
          mp2-r12/a passes:          13.80 14.77
            4. q.t.:                  0.01  0.01
            MO ints store:            0.00  0.00
            ints+1qt+2qt+3qt:        13.78 14.75
      R intermediate:                 0.01  0.00
        MO ints retrieve:             0.00  0.00
      mp2 t2 amplitudes:              0.02  0.02
        MO ints retrieve:             0.00  0.00
      mp2-r12/a pair energies:        0.01  0.01
      mp2-r12/a' pair energies:       0.82  0.87
      mp2-r12a intermeds:            15.72 16.95
        intermediates:                0.10  0.12
          MO ints contraction:        0.06  0.05
          MO ints retrieve:           0.01  0.01
        tbint_tform_ikjy (ik|jy):    14.68 15.62
          mp2-r12/a passes:          14.31 15.24
            4. q.t.:                  0.15  0.16
            MO ints store:            0.00  0.01
            ints+1qt+2qt+3qt:        14.14 15.05
        tbint_tform_ikjy (ip|jq):     0.93  1.03
          mp2-r12/a passes:           0.92  1.02
            4. q.t.:                  0.00  0.01
            MO ints store:            0.00  0.00
            ints+1qt+2qt+3qt:         0.92  1.00
      vector:                         2.80  3.64
        density:                      0.02  0.01
        evals:                        0.01  0.03
        extrap:                       0.05  0.05
        fock:                         2.66  3.51
          accum:                      0.00  0.00
          ao_gmat:                    2.14  2.92
            start thread:             2.13  2.91
            stop thread:              0.00  0.00
          init pmax:                  0.00  0.00
          local data:                 0.01  0.01
          setup:                      0.24  0.27
          sum:                        0.00  0.00
          symm:                       0.24  0.28
  input:                              0.31  0.32

  End Time: Tue Aug  2 13:56:43 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_mp2r12ap_+gbc.qci0000644001335200001440000000003510250460750023346 0ustar  cljanssusersmethod: generic
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_mp2r12ap_abs+.in0000644001335200001440000001507510316614515023227 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
 molecule: (
   symmetry = auto
   unit = angstrom
   { atoms geometry } = {
     Ne     [     0.00000000     0.00000000     0.00000000 ]
   }
 )

 basis: (
   molecule = $:molecule
   name = "aug-cc-pVDZ"
 )

 abasis: (
   molecule = $:molecule
   puream = true
   name = "K32s15f"
 )

 mpqc: (
   checkpoint = no
   savestate = no
   mole: (
     molecule = $:molecule
     basis = $:basis
     aux_basis = $:abasis
     abs_method = abs+
     spinadapted = true
     stdapprox = "a'"
     ebc = true
     gebc = true
     memory = 100MB
     r12ints = posix
     nfzc = 1
     integrals: ()
     reference: (
       molecule = $:molecule
       basis = $:basis
       memory = 24000000
       integrals: ()
       guess_wavefunction: (
         molecule = $:molecule
         basis = $:basis
         integrals: ()
       )
     )
   )
 )

basis:neon:"K32s15f": [
  ( type: [am = s]
    {exp coef:0} = { 0.005  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.00866025403784439  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.015  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.0259807621135332  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.045  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.0779422863405995  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.135  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.233826859021798  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.405  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.701480577065395  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 1.215  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 2.10444173119618  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 3.645  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 6.31332519358855  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 10.935  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 18.9399755807657  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 32.805  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 56.819926742297  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 98.4149999999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 170.459780226891  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 295.245  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 511.379340680673  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 885.734999999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 1534.13802204202  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 2657.205  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 4602.41406612605  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 7971.61499999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 13807.2421983782  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 23914.845  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 41421.7265951345  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 71744.5349999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 124265.179785403  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.005  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.00866025403784439  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.015  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.0259807621135332  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.045  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.0779422863405995  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.135  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.233826859021798  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.405  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.701480577065395  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 1.215  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 2.10444173119618  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 3.645  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 6.31332519358855  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 10.935  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 18.9399755807657  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 32.805  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 56.819926742297  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 98.4149999999999  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 170.459780226891  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 295.245  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 511.379340680673  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 885.734999999999  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 1534.13802204202  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.021  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.0363730669589464  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.063  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.109119200876839  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.189  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.327357602630518  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.567  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.982072807891553  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 1.701  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 2.94621842367466  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 5.103  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 8.83865527102397  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 15.309  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 26.5159658130719  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 45.927  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 79.5478974392158  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 137.781  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 238.643692317647  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.0467653718043597  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.081  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.140296115413079  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.243  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.420888346239237  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.729  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 1.26266503871771  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 2.187  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 3.78799511615313  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 6.561  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 11.3639853484594  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 19.683  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 34.0919560453782  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 59.0489999999999  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 102.275868136135  1.0 }
  )
]

mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_mp2r12ap_abs+.out0000644001335200001440000003373410250460750023427 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       evaleev@tool.chemistry.gatech.edu
  Start Time: Sat Jan 29 23:30:57 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/tool/evaleev/MPQC/SC.recent/x86-linux/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to d2h
  Reading file /home/tool/evaleev/MPQC/SC.recent/x86-linux/share/mpqc/2.3.0-alpha/basis/aug-cc-pvdz.kv.

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):             8     2     2     2     0     3     3     3
  Maximum orthogonalization residual = 2.19641
  Minimum orthogonalization residual = 0.0986169
  Using symmetric orthogonalization.
  n(basis):             8     2     2     2     0     3     3     3
  Maximum orthogonalization residual = 2.19641
  Minimum orthogonalization residual = 0.0986169
  Using guess wavefunction as starting vector
      docc = [ 2 0 0 0 0 1 1 1]
      socc = [ 0 0 0 0 0 0 0 0]

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 23

  Molecular formula Ne

  MPQC options:
    matrixkit     = 
    filename      = mp2r12ap_abs+
    restart_file  = mp2r12ap_abs+.ckpt
    restart       = yes
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 1974576 bytes
  integral cache = 22021008 bytes
  nuclear repulsion energy =    0.0000000000

                 48918 integrals
  iter     1 energy = -122.5194031208 delta = 3.09458e-01
                 48918 integrals
  iter     2 energy = -119.8618719548 delta = 3.11960e-01
                 48918 integrals
  iter     3 energy = -127.3802007595 delta = 2.25369e-01
                 48918 integrals
  iter     4 energy = -128.2971001730 delta = 4.77179e-02
                 48918 integrals
  iter     5 energy = -128.4954076587 delta = 3.31321e-02
                 48918 integrals
  iter     6 energy = -128.4963436508 delta = 2.00885e-03
                 48918 integrals
  iter     7 energy = -128.4963497157 delta = 1.88865e-04
                 48918 integrals
  iter     8 energy = -128.4963497305 delta = 8.16488e-06
                 48918 integrals
  iter     9 energy = -128.4963497305 delta = 3.83300e-07
                 48918 integrals
  iter    10 energy = -128.4963497305 delta = 1.31280e-07

  HOMO is     1 B2u =  -0.853040
  LUMO is     3  Ag =   0.287355

  total scf energy = -128.4963497305

  Orthogonalizing basis for space RI-BS:
    WARNING: 6 basis functions ignored in symmetric orthogonalization.
    Using symmetric orthogonalization.
    n(basis):            76    20    20    20    15    57    57    57
    Maximum orthogonalization residual = 9.64519
    Minimum orthogonalization residual = 3.03235e-07

  Entered OBS A (GEBC) intermediates evaluator
    Entered (ip|jq) integrals evaluator (transform type ikjy)
      Memory available per node:      10000000 Bytes
      Static memory used per node:    2122080 Bytes
      Total memory used per node:     2440768 Bytes
      Memory required for one pass:   2440768 Bytes
      Minimum memory required:        2205616 Bytes
      Number of passes:               1
      Batch size:                     4
      Beginning pass 1
      Begin loop over shells (ints, 1+2+3 q.t.)
        working on shell pair (  0   0),  0.000% complete (0 of 36)
        working on shell pair (  2   1), 11.111% complete (4 of 36)
        working on shell pair (  3   2), 22.222% complete (8 of 36)
        working on shell pair (  4   2), 33.333% complete (12 of 36)
        working on shell pair (  5   1), 44.444% complete (16 of 36)
        working on shell pair (  5   5), 55.556% complete (20 of 36)
        working on shell pair (  6   3), 66.667% complete (24 of 36)
        working on shell pair (  7   0), 77.778% complete (28 of 36)
        working on shell pair (  7   4), 88.889% complete (32 of 36)
      End of loop over shells
      Begin fourth q.t.
      End of fourth q.t.
    Exited (ip|jq) integrals evaluator (transform type ikjy)
    Begin computation of intermediates
    Computing intermediates on 1 processors
    End of computation of intermediates
  Exited OBS A (GEBC) intermediates evaluator

  Entered ABS A (GEBC) intermediates evaluator
    Entered (ik|jy) integrals evaluator (transform type ikjy)
      Memory available per node:      10000000 Bytes
      Static memory used per node:    3804960 Bytes
      Total memory used per node:     4767880 Bytes
      Memory required for one pass:   4767880 Bytes
      Minimum memory required:        4055560 Bytes
      Number of passes:               1
      Batch size:                     4
      Beginning pass 1
      Begin loop over shells (ints, 1+2+3 q.t.)
        working on shell pair (  0   0),  0.000% complete (0 of 776)
        working on shell pair (  9   6), 10.052% complete (78 of 776)
        working on shell pair ( 19   4), 20.103% complete (156 of 776)
        working on shell pair ( 29   2), 30.155% complete (234 of 776)
        working on shell pair ( 39   0), 40.206% complete (312 of 776)
        working on shell pair ( 48   6), 50.258% complete (390 of 776)
        working on shell pair ( 58   4), 60.309% complete (468 of 776)
        working on shell pair ( 68   2), 70.361% complete (546 of 776)
        working on shell pair ( 78   0), 80.412% complete (624 of 776)
        working on shell pair ( 87   6), 90.464% complete (702 of 776)
      End of loop over shells
      Begin fourth q.t.
      End of fourth q.t.
    Exited (ik|jy) integrals evaluator (transform type ikjy)
    Begin computation of intermediates
    Computing intermediates on 1 processors
    End of computation of intermediates
  Exited ABS A (GEBC) intermediates evaluator

  Singlet MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.007607618   -0.003900022   -0.011507641
      2       1     -0.008531603   -0.008153613   -0.016685216
      2       2     -0.018168074   -0.007469586   -0.025637660
      3       1     -0.008531603   -0.008153613   -0.016685216
      3       2     -0.011353110   -0.004424332   -0.015777442
      3       3     -0.018168074   -0.007469586   -0.025637660
      4       1     -0.008531603   -0.008153613   -0.016685216
      4       2     -0.011353110   -0.004424332   -0.015777442
      4       3     -0.011353110   -0.004424332   -0.015777442
      4       4     -0.018168074   -0.007469586   -0.025637660

  Triplet MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.005219294   -0.001815399   -0.007034692
      3       1     -0.005219294   -0.001815399   -0.007034692
      3       2     -0.023149882   -0.004974499   -0.028124381
      4       1     -0.005219294   -0.001815399   -0.007034692
      4       2     -0.023149882   -0.004974499   -0.028124381
      4       3     -0.023149882   -0.004974499   -0.028124381

  Singlet MP2 correlation energy [au]:            -0.121765980140
  Triplet MP2 correlation energy [au]:            -0.085107528406
  Singlet (MP2)-R12/ A correlation energy [au]:   -0.064042614754
  Triplet (MP2)-R12/ A correlation energy [au]:   -0.020369692962
  Singlet MP2-R12/ A correlation energy [au]:     -0.185808594894
  Triplet MP2-R12/ A correlation energy [au]:     -0.105477221368

  RHF energy [au]:                           -128.496349730541
  MP2 correlation energy [au]:                 -0.206873508546
  (MBPT2)-R12/ A correlation energy [au]:      -0.084412307717
  MBPT2-R12/ A correlation energy [au]:        -0.291285816263
  MBPT2-R12/ A energy [au]:                  -128.787635546803


  Singlet MBPT2-R12/A' pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.007607618   -0.003752956   -0.011360574
      2       1     -0.008531603   -0.008153613   -0.016685216
      2       2     -0.018168074   -0.007685806   -0.025853880
      3       1     -0.008531603   -0.008153613   -0.016685216
      3       2     -0.011353110   -0.004424332   -0.015777442
      3       3     -0.018168074   -0.007685806   -0.025853880
      4       1     -0.008531603   -0.008153613   -0.016685216
      4       2     -0.011353110   -0.004424332   -0.015777442
      4       3     -0.011353110   -0.004424332   -0.015777442
      4       4     -0.018168074   -0.007685806   -0.025853880

  Triplet MBPT2-R12/A' pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.005219294   -0.001815399   -0.007034692
      3       1     -0.005219294   -0.001815399   -0.007034692
      3       2     -0.023149882   -0.004974499   -0.028124381
      4       1     -0.005219294   -0.001815399   -0.007034692
      4       2     -0.023149882   -0.004974499   -0.028124381
      4       3     -0.023149882   -0.004974499   -0.028124381

  Singlet MP2 correlation energy [au]:            -0.121765980140
  Triplet MP2 correlation energy [au]:            -0.085107528406
  Singlet (MP2)-R12/A' correlation energy [au]:   -0.064544210162
  Triplet (MP2)-R12/A' correlation energy [au]:   -0.020369692962
  Singlet MP2-R12/A' correlation energy [au]:     -0.186310190302
  Triplet MP2-R12/A' correlation energy [au]:     -0.105477221368

  RHF energy [au]:                           -128.496349730541
  MP2 correlation energy [au]:                 -0.206873508546
  (MBPT2)-R12/A' correlation energy [au]:      -0.084913903125
  MBPT2-R12/A' correlation energy [au]:        -0.291787411671
  MBPT2-R12/A' energy [au]:                  -128.788137142211


  Value of the MolecularEnergy: -128.7881371422

  MBPT2_R12:
    GBC assumed: true
    EBC assumed: true
    ABS method variant: ABS+ (Klopper and Samson using the union of OBS and ABS for RI)
    Standard Approximation: A'
    Spin-adapted algorithm: true
    How to Store Transformed Integrals: posix

    Transformed Integrals file: mp2r12ap_abs+.r12ints.dat

    Auxiliary Basis Set (ABS):
      GaussianBasisSet:
        nbasis = 299
        nshell = 89
        nprim  = 89
        name = "K32s15f"

     Virtuals Basis Set (VBS):
      GaussianBasisSet:
        nbasis = 23
        nshell = 8
        nprim  = 17
        name = "aug-cc-pVDZ"

    MBPT2:
      Function Parameters:
        value_accuracy    = 4.203562e-08 (1.000000e-06) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: Ne
        molecule: (
          symmetry = d2h
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1    Ne [    0.0000000000     0.0000000000     0.0000000000]
          }
        )
        Atomic Masses:
           19.99244

      GaussianBasisSet:
        nbasis = 23
        nshell = 8
        nprim  = 17
        name = "aug-cc-pVDZ"
      Reference Wavefunction:
        Function Parameters:
          value_accuracy    = 4.203562e-10 (1.000000e-08) (computed)
          gradient_accuracy = 0.000000e+00 (1.000000e-06)
          hessian_accuracy  = 0.000000e+00 (1.000000e-04)

        Molecule:
          Molecular formula: Ne
          molecule: (
            symmetry = d2h
            unit = "angstrom"
            {  n atoms                        geometry                     }={
               1    Ne [    0.0000000000     0.0000000000     0.0000000000]
            }
          )
          Atomic Masses:
             19.99244

        GaussianBasisSet:
          nbasis = 23
          nshell = 8
          nprim  = 17
          name = "aug-cc-pVDZ"
        SCF Parameters:
          maxiter = 40
          density_reset_frequency = 10
          level_shift = 0.000000

        CLSCF Parameters:
          charge = 0
          ndocc = 5
          docc = [ 2 0 0 0 0 1 1 1 ]


  The following keywords in "mp2r12ap_abs+.in" were ignored:
    mpqc:mole:gebc

                                    CPU Wall
mpqc:                              7.62 7.61
  calc:                            7.53 7.52
    mp2-r12/a energy:              7.53 7.52
      mp2-r12/a pair energies:     0.00 0.00
      mp2-r12/a' pair energies:    0.01 0.01
      mp2-r12a intermeds:          5.20 5.20
        intermediates:             0.03 0.03
          MO ints contraction:     0.01 0.02
          MO ints retrieve:        0.01 0.00
        tbint_tform_ikjy (ik|jy):  4.84 4.83
          mp2-r12/a passes:        4.69 4.69
            4. q.t.:               0.09 0.09
            MO ints store:         0.00 0.00
            ints+1qt+2qt+3qt:      4.60 4.60
        tbint_tform_ikjy (ip|jq):  0.33 0.33
          mp2-r12/a passes:        0.33 0.33
            4. q.t.:               0.00 0.00
            MO ints store:         0.00 0.00
            ints+1qt+2qt+3qt:      0.33 0.33
      vector:                      1.04 1.04
        density:                   0.01 0.01
        evals:                     0.01 0.01
        extrap:                    0.02 0.02
        fock:                      0.99 0.99
          accum:                   0.00 0.00
          ao_gmat:                 0.83 0.84
            start thread:          0.83 0.83
            stop thread:           0.00 0.00
          init pmax:               0.00 0.00
          local data:              0.00 0.00
          setup:                   0.07 0.07
          sum:                     0.00 0.00
          symm:                    0.07 0.07
  input:                           0.09 0.09

  End Time: Sat Jan 29 23:31:05 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_mp2r12ap_abs+.qci0000644001335200001440000000003510250460750023360 0ustar  cljanssusersmethod: generic
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_mp2r12ap_abs.in0000644001335200001440000001507410316614515023153 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
 molecule: (
   symmetry = auto
   unit = angstrom
   { atoms geometry } = {
     Ne     [     0.00000000     0.00000000     0.00000000 ]
   }
 )

 basis: (
   molecule = $:molecule
   name = "aug-cc-pVDZ"
 )

 abasis: (
   molecule = $:molecule
   puream = true
   name = "K32s15f"
 )

 mpqc: (
   checkpoint = no
   savestate = no
   mole: (
     molecule = $:molecule
     basis = $:basis
     aux_basis = $:abasis
     abs_method = abs
     spinadapted = true
     stdapprox = "a'"
     ebc = true
     gebc = true
     memory = 100MB
     r12ints = posix
     nfzc = 1
     integrals: ()
     reference: (
       molecule = $:molecule
       basis = $:basis
       memory = 24000000
       integrals: ()
       guess_wavefunction: (
         molecule = $:molecule
         basis = $:basis
         integrals: ()
       )
     )
   )
 )

basis:neon:"K32s15f": [
  ( type: [am = s]
    {exp coef:0} = { 0.005  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.00866025403784439  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.015  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.0259807621135332  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.045  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.0779422863405995  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.135  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.233826859021798  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.405  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.701480577065395  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 1.215  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 2.10444173119618  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 3.645  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 6.31332519358855  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 10.935  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 18.9399755807657  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 32.805  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 56.819926742297  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 98.4149999999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 170.459780226891  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 295.245  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 511.379340680673  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 885.734999999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 1534.13802204202  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 2657.205  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 4602.41406612605  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 7971.61499999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 13807.2421983782  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 23914.845  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 41421.7265951345  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 71744.5349999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 124265.179785403  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.005  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.00866025403784439  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.015  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.0259807621135332  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.045  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.0779422863405995  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.135  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.233826859021798  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.405  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.701480577065395  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 1.215  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 2.10444173119618  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 3.645  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 6.31332519358855  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 10.935  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 18.9399755807657  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 32.805  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 56.819926742297  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 98.4149999999999  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 170.459780226891  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 295.245  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 511.379340680673  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 885.734999999999  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 1534.13802204202  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.021  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.0363730669589464  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.063  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.109119200876839  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.189  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.327357602630518  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.567  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.982072807891553  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 1.701  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 2.94621842367466  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 5.103  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 8.83865527102397  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 15.309  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 26.5159658130719  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 45.927  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 79.5478974392158  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 137.781  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 238.643692317647  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.0467653718043597  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.081  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.140296115413079  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.243  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.420888346239237  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.729  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 1.26266503871771  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 2.187  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 3.78799511615313  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 6.561  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 11.3639853484594  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 19.683  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 34.0919560453782  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 59.0489999999999  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 102.275868136135  1.0 }
  )
]

mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_mp2r12ap_abs.out0000644001335200001440000003450610250460750023352 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       evaleev@tool.chemistry.gatech.edu
  Start Time: Sat Jan 29 23:30:49 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/tool/evaleev/MPQC/SC.recent/x86-linux/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to d2h
  Reading file /home/tool/evaleev/MPQC/SC.recent/x86-linux/share/mpqc/2.3.0-alpha/basis/aug-cc-pvdz.kv.

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):             8     2     2     2     0     3     3     3
  Maximum orthogonalization residual = 2.19641
  Minimum orthogonalization residual = 0.0986169
  Using symmetric orthogonalization.
  n(basis):             8     2     2     2     0     3     3     3
  Maximum orthogonalization residual = 2.19641
  Minimum orthogonalization residual = 0.0986169
  Using guess wavefunction as starting vector
      docc = [ 2 0 0 0 0 1 1 1]
      socc = [ 0 0 0 0 0 0 0 0]

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 23

  Molecular formula Ne

  MPQC options:
    matrixkit     = 
    filename      = mp2r12ap_abs
    restart_file  = mp2r12ap_abs.ckpt
    restart       = yes
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 1974576 bytes
  integral cache = 22021008 bytes
  nuclear repulsion energy =    0.0000000000

                 48918 integrals
  iter     1 energy = -122.5194031208 delta = 3.09458e-01
                 48918 integrals
  iter     2 energy = -119.8618719548 delta = 3.11960e-01
                 48918 integrals
  iter     3 energy = -127.3802007595 delta = 2.25369e-01
                 48918 integrals
  iter     4 energy = -128.2971001730 delta = 4.77179e-02
                 48918 integrals
  iter     5 energy = -128.4954076587 delta = 3.31321e-02
                 48918 integrals
  iter     6 energy = -128.4963436508 delta = 2.00885e-03
                 48918 integrals
  iter     7 energy = -128.4963497157 delta = 1.88865e-04
                 48918 integrals
  iter     8 energy = -128.4963497305 delta = 8.16488e-06
                 48918 integrals
  iter     9 energy = -128.4963497305 delta = 3.83300e-07
                 48918 integrals
  iter    10 energy = -128.4963497305 delta = 1.31280e-07

  HOMO is     1 B2u =  -0.853040
  LUMO is     3  Ag =   0.287355

  total scf energy = -128.4963497305

  Orthogonalizing basis for space ABS:
    Using symmetric orthogonalization.
    n(basis):            68    18    18    18    15    54    54    54
    Maximum orthogonalization residual = 8.22521
    Minimum orthogonalization residual = 3.28936e-06
  Orthogonalizing basis for space OBS+ABS:
    WARNING: 6 basis functions ignored in symmetric orthogonalization.
    Using symmetric orthogonalization.
    n(basis):            76    20    20    20    15    57    57    57
    Maximum orthogonalization residual = 9.64519
    Minimum orthogonalization residual = 3.03235e-07

  WARNING: the auxiliary basis is not safe to use with the given orbital basis


  Entered OBS A (GEBC) intermediates evaluator
    Entered (ip|jq) integrals evaluator (transform type ikjy)
      Memory available per node:      10000000 Bytes
      Static memory used per node:    2122080 Bytes
      Total memory used per node:     2440768 Bytes
      Memory required for one pass:   2440768 Bytes
      Minimum memory required:        2205616 Bytes
      Number of passes:               1
      Batch size:                     4
      Beginning pass 1
      Begin loop over shells (ints, 1+2+3 q.t.)
        working on shell pair (  0   0),  0.000% complete (0 of 36)
        working on shell pair (  2   1), 11.111% complete (4 of 36)
        working on shell pair (  3   2), 22.222% complete (8 of 36)
        working on shell pair (  4   2), 33.333% complete (12 of 36)
        working on shell pair (  5   1), 44.444% complete (16 of 36)
        working on shell pair (  5   5), 55.556% complete (20 of 36)
        working on shell pair (  6   3), 66.667% complete (24 of 36)
        working on shell pair (  7   0), 77.778% complete (28 of 36)
        working on shell pair (  7   4), 88.889% complete (32 of 36)
      End of loop over shells
      Begin fourth q.t.
      End of fourth q.t.
    Exited (ip|jq) integrals evaluator (transform type ikjy)
    Begin computation of intermediates
    Computing intermediates on 1 processors
    End of computation of intermediates
  Exited OBS A (GEBC) intermediates evaluator

  Entered ABS A (GEBC) intermediates evaluator
    Entered (ik|jy) integrals evaluator (transform type ikjy)
      Memory available per node:      10000000 Bytes
      Static memory used per node:    2016160 Bytes
      Total memory used per node:     2919280 Bytes
      Memory required for one pass:   2919280 Bytes
      Minimum memory required:        2251120 Bytes
      Number of passes:               1
      Batch size:                     4
      Beginning pass 1
      Begin loop over shells (ints, 1+2+3 q.t.)
        working on shell pair (  0   0),  0.000% complete (0 of 712)
        working on shell pair (  8   7),  9.972% complete (71 of 712)
        working on shell pair ( 17   6), 19.944% complete (142 of 712)
        working on shell pair ( 26   5), 29.916% complete (213 of 712)
        working on shell pair ( 35   4), 39.888% complete (284 of 712)
        working on shell pair ( 44   3), 49.860% complete (355 of 712)
        working on shell pair ( 53   2), 59.831% complete (426 of 712)
        working on shell pair ( 62   1), 69.803% complete (497 of 712)
        working on shell pair ( 71   0), 79.775% complete (568 of 712)
        working on shell pair ( 79   7), 89.747% complete (639 of 712)
        working on shell pair ( 88   6), 99.719% complete (710 of 712)
      End of loop over shells
      Begin fourth q.t.
      End of fourth q.t.
    Exited (ik|jy) integrals evaluator (transform type ikjy)
    Begin computation of intermediates
    Computing intermediates on 1 processors
    End of computation of intermediates
  Exited ABS A (GEBC) intermediates evaluator

  Singlet MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.007607618   -0.003899865   -0.011507483
      2       1     -0.008531603   -0.008153425   -0.016685028
      2       2     -0.018168074   -0.007469220   -0.025637294
      3       1     -0.008531603   -0.008153425   -0.016685028
      3       2     -0.011353110   -0.004423855   -0.015776966
      3       3     -0.018168074   -0.007469220   -0.025637294
      4       1     -0.008531603   -0.008153425   -0.016685028
      4       2     -0.011353110   -0.004423855   -0.015776966
      4       3     -0.011353110   -0.004423855   -0.015776966
      4       4     -0.018168074   -0.007469220   -0.025637294

  Triplet MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.005219294   -0.001815189   -0.007034483
      3       1     -0.005219294   -0.001815189   -0.007034483
      3       2     -0.023149882   -0.004973918   -0.028123800
      4       1     -0.005219294   -0.001815189   -0.007034483
      4       2     -0.023149882   -0.004973918   -0.028123800
      4       3     -0.023149882   -0.004973918   -0.028123800

  Singlet MP2 correlation energy [au]:            -0.121765980140
  Triplet MP2 correlation energy [au]:            -0.085107528406
  Singlet (MP2)-R12/ A correlation energy [au]:   -0.064039363723
  Triplet (MP2)-R12/ A correlation energy [au]:   -0.020367321581
  Singlet MP2-R12/ A correlation energy [au]:     -0.185805343863
  Triplet MP2-R12/ A correlation energy [au]:     -0.105474849987

  RHF energy [au]:                           -128.496349730541
  MP2 correlation energy [au]:                 -0.206873508546
  (MBPT2)-R12/ A correlation energy [au]:      -0.084406685304
  MBPT2-R12/ A correlation energy [au]:        -0.291280193849
  MBPT2-R12/ A energy [au]:                  -128.787629924390


  Singlet MBPT2-R12/A' pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.007607618   -0.003752784   -0.011360403
      2       1     -0.008531603   -0.008153425   -0.016685028
      2       2     -0.018168074   -0.007685494   -0.025853568
      3       1     -0.008531603   -0.008153425   -0.016685028
      3       2     -0.011353110   -0.004423855   -0.015776966
      3       3     -0.018168074   -0.007685494   -0.025853568
      4       1     -0.008531603   -0.008153425   -0.016685028
      4       2     -0.011353110   -0.004423855   -0.015776966
      4       3     -0.011353110   -0.004423855   -0.015776966
      4       4     -0.018168074   -0.007685494   -0.025853568

  Triplet MBPT2-R12/A' pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.005219294   -0.001815189   -0.007034483
      3       1     -0.005219294   -0.001815189   -0.007034483
      3       2     -0.023149882   -0.004973918   -0.028123800
      4       1     -0.005219294   -0.001815189   -0.007034483
      4       2     -0.023149882   -0.004973918   -0.028123800
      4       3     -0.023149882   -0.004973918   -0.028123800

  Singlet MP2 correlation energy [au]:            -0.121765980140
  Triplet MP2 correlation energy [au]:            -0.085107528406
  Singlet (MP2)-R12/A' correlation energy [au]:   -0.064541105046
  Triplet (MP2)-R12/A' correlation energy [au]:   -0.020367321581
  Singlet MP2-R12/A' correlation energy [au]:     -0.186307085187
  Triplet MP2-R12/A' correlation energy [au]:     -0.105474849987

  RHF energy [au]:                           -128.496349730541
  MP2 correlation energy [au]:                 -0.206873508546
  (MBPT2)-R12/A' correlation energy [au]:      -0.084908426627
  MBPT2-R12/A' correlation energy [au]:        -0.291781935173
  MBPT2-R12/A' energy [au]:                  -128.788131665714


  Value of the MolecularEnergy: -128.7881316657

  MBPT2_R12:
    GBC assumed: true
    EBC assumed: true
    ABS method variant: ABS  (Klopper and Samson)
    Standard Approximation: A'
    Spin-adapted algorithm: true
    How to Store Transformed Integrals: posix

    Transformed Integrals file: mp2r12ap_abs.r12ints.dat

    Auxiliary Basis Set (ABS):
      GaussianBasisSet:
        nbasis = 299
        nshell = 89
        nprim  = 89
        name = "K32s15f"

     Virtuals Basis Set (VBS):
      GaussianBasisSet:
        nbasis = 23
        nshell = 8
        nprim  = 17
        name = "aug-cc-pVDZ"

    MBPT2:
      Function Parameters:
        value_accuracy    = 4.203562e-08 (1.000000e-06) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: Ne
        molecule: (
          symmetry = d2h
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1    Ne [    0.0000000000     0.0000000000     0.0000000000]
          }
        )
        Atomic Masses:
           19.99244

      GaussianBasisSet:
        nbasis = 23
        nshell = 8
        nprim  = 17
        name = "aug-cc-pVDZ"
      Reference Wavefunction:
        Function Parameters:
          value_accuracy    = 4.203562e-10 (1.000000e-08) (computed)
          gradient_accuracy = 0.000000e+00 (1.000000e-06)
          hessian_accuracy  = 0.000000e+00 (1.000000e-04)

        Molecule:
          Molecular formula: Ne
          molecule: (
            symmetry = d2h
            unit = "angstrom"
            {  n atoms                        geometry                     }={
               1    Ne [    0.0000000000     0.0000000000     0.0000000000]
            }
          )
          Atomic Masses:
             19.99244

        GaussianBasisSet:
          nbasis = 23
          nshell = 8
          nprim  = 17
          name = "aug-cc-pVDZ"
        SCF Parameters:
          maxiter = 40
          density_reset_frequency = 10
          level_shift = 0.000000

        CLSCF Parameters:
          charge = 0
          ndocc = 5
          docc = [ 2 0 0 0 0 1 1 1 ]


  The following keywords in "mp2r12ap_abs.in" were ignored:
    mpqc:mole:gebc

                                    CPU Wall
mpqc:                              8.25 8.23
  calc:                            8.16 8.14
    mp2-r12/a energy:              8.16 8.14
      mp2-r12/a pair energies:     0.00 0.00
      mp2-r12/a' pair energies:    0.01 0.01
      mp2-r12a intermeds:          4.72 4.71
        intermediates:             0.03 0.03
          MO ints contraction:     0.01 0.02
          MO ints retrieve:        0.00 0.00
        tbint_tform_ikjy (ik|jy):  4.35 4.34
          mp2-r12/a passes:        4.22 4.22
            4. q.t.:               0.07 0.07
            MO ints store:         0.00 0.00
            ints+1qt+2qt+3qt:      4.14 4.14
        tbint_tform_ikjy (ip|jq):  0.33 0.33
          mp2-r12/a passes:        0.33 0.33
            4. q.t.:               0.00 0.00
            MO ints store:         0.00 0.00
            ints+1qt+2qt+3qt:      0.33 0.33
      vector:                      1.04 1.03
        density:                   0.01 0.01
        evals:                     0.01 0.01
        extrap:                    0.02 0.02
        fock:                      1.00 0.98
          accum:                   0.00 0.00
          ao_gmat:                 0.84 0.83
            start thread:          0.84 0.83
            stop thread:           0.00 0.00
          init pmax:               0.00 0.00
          local data:              0.00 0.00
          setup:                   0.07 0.07
          sum:                     0.00 0.00
          symm:                    0.07 0.07
  input:                           0.09 0.09

  End Time: Sat Jan 29 23:30:57 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_mp2r12ap_abs.qci0000644001335200001440000000003510250460750023305 0ustar  cljanssusersmethod: generic
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_mp2r12ap_cabs+.in0000644001335200001440000001507610316614515023373 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
 molecule: (
   symmetry = auto
   unit = angstrom
   { atoms geometry } = {
     Ne     [     0.00000000     0.00000000     0.00000000 ]
   }
 )

 basis: (
   molecule = $:molecule
   name = "aug-cc-pVDZ"
 )

 abasis: (
   molecule = $:molecule
   puream = true
   name = "K32s15f"
 )

 mpqc: (
   checkpoint = no
   savestate = no
   mole: (
     molecule = $:molecule
     basis = $:basis
     aux_basis = $:abasis
     abs_method = cabs+
     spinadapted = true
     stdapprox = "a'"
     ebc = true
     gebc = true
     memory = 100MB
     r12ints = posix
     nfzc = 1
     integrals: ()
     reference: (
       molecule = $:molecule
       basis = $:basis
       memory = 24000000
       integrals: ()
       guess_wavefunction: (
         molecule = $:molecule
         basis = $:basis
         integrals: ()
       )
     )
   )
 )

basis:neon:"K32s15f": [
  ( type: [am = s]
    {exp coef:0} = { 0.005  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.00866025403784439  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.015  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.0259807621135332  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.045  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.0779422863405995  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.135  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.233826859021798  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.405  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.701480577065395  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 1.215  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 2.10444173119618  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 3.645  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 6.31332519358855  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 10.935  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 18.9399755807657  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 32.805  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 56.819926742297  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 98.4149999999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 170.459780226891  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 295.245  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 511.379340680673  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 885.734999999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 1534.13802204202  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 2657.205  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 4602.41406612605  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 7971.61499999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 13807.2421983782  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 23914.845  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 41421.7265951345  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 71744.5349999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 124265.179785403  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.005  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.00866025403784439  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.015  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.0259807621135332  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.045  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.0779422863405995  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.135  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.233826859021798  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.405  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.701480577065395  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 1.215  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 2.10444173119618  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 3.645  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 6.31332519358855  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 10.935  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 18.9399755807657  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 32.805  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 56.819926742297  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 98.4149999999999  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 170.459780226891  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 295.245  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 511.379340680673  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 885.734999999999  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 1534.13802204202  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.021  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.0363730669589464  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.063  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.109119200876839  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.189  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.327357602630518  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.567  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.982072807891553  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 1.701  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 2.94621842367466  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 5.103  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 8.83865527102397  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 15.309  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 26.5159658130719  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 45.927  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 79.5478974392158  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 137.781  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 238.643692317647  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.0467653718043597  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.081  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.140296115413079  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.243  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.420888346239237  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.729  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 1.26266503871771  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 2.187  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 3.78799511615313  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 6.561  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 11.3639853484594  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 19.683  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 34.0919560453782  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 59.0489999999999  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 102.275868136135  1.0 }
  )
]

mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_mp2r12ap_cabs+.out0000644001335200001440000003534210250460750023567 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       evaleev@tool.chemistry.gatech.edu
  Start Time: Sat Jan 29 23:31:14 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/tool/evaleev/MPQC/SC.recent/x86-linux/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to d2h
  Reading file /home/tool/evaleev/MPQC/SC.recent/x86-linux/share/mpqc/2.3.0-alpha/basis/aug-cc-pvdz.kv.

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):             8     2     2     2     0     3     3     3
  Maximum orthogonalization residual = 2.19641
  Minimum orthogonalization residual = 0.0986169
  Using symmetric orthogonalization.
  n(basis):             8     2     2     2     0     3     3     3
  Maximum orthogonalization residual = 2.19641
  Minimum orthogonalization residual = 0.0986169
  Using guess wavefunction as starting vector
      docc = [ 2 0 0 0 0 1 1 1]
      socc = [ 0 0 0 0 0 0 0 0]

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 23

  Molecular formula Ne

  MPQC options:
    matrixkit     = 
    filename      = mp2r12ap_cabs+
    restart_file  = mp2r12ap_cabs+.ckpt
    restart       = yes
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 1974576 bytes
  integral cache = 22021008 bytes
  nuclear repulsion energy =    0.0000000000

                 48918 integrals
  iter     1 energy = -122.5194031208 delta = 3.09458e-01
                 48918 integrals
  iter     2 energy = -119.8618719548 delta = 3.11960e-01
                 48918 integrals
  iter     3 energy = -127.3802007595 delta = 2.25369e-01
                 48918 integrals
  iter     4 energy = -128.2971001730 delta = 4.77179e-02
                 48918 integrals
  iter     5 energy = -128.4954076587 delta = 3.31321e-02
                 48918 integrals
  iter     6 energy = -128.4963436508 delta = 2.00885e-03
                 48918 integrals
  iter     7 energy = -128.4963497157 delta = 1.88865e-04
                 48918 integrals
  iter     8 energy = -128.4963497305 delta = 8.16488e-06
                 48918 integrals
  iter     9 energy = -128.4963497305 delta = 3.83300e-07
                 48918 integrals
  iter    10 energy = -128.4963497305 delta = 1.31280e-07

  HOMO is     1 B2u =  -0.853040
  LUMO is     3  Ag =   0.287355

  total scf energy = -128.4963497305

  Orthogonalizing basis for space ABS:
    Using symmetric orthogonalization.
    n(basis):            68    18    18    18    15    54    54    54
    Maximum orthogonalization residual = 8.22521
    Minimum orthogonalization residual = 3.28936e-06
  Orthogonalizing basis for space RI-BS:
    WARNING: 6 basis functions ignored in symmetric orthogonalization.
    Using symmetric orthogonalization.
    n(basis):            76    20    20    20    15    57    57    57
    Maximum orthogonalization residual = 9.64519
    Minimum orthogonalization residual = 3.03235e-07
  SVD-projecting out occupied MOs symmetry-blocked out of RI-BS to obtain space RI-BS
    5 basis functions projected out of RI-BS.
    n(basis):            74    20    20    20    15    56    56    56
    Maximum singular value = 1
    Minimum singular value = 1
  SVD-projecting out unoccupied MOs symmetry-blocked out of RI-BS to obtain space RI-BS
    18 basis functions projected out of RI-BS.
    n(basis):            68    18    18    18    15    54    54    54
    Maximum singular value = 1
    Minimum singular value = 1

  Entered OBS A (GEBC) intermediates evaluator
    Entered (ip|jq) integrals evaluator (transform type ikjy)
      Memory available per node:      10000000 Bytes
      Static memory used per node:    2122080 Bytes
      Total memory used per node:     2440768 Bytes
      Memory required for one pass:   2440768 Bytes
      Minimum memory required:        2205616 Bytes
      Number of passes:               1
      Batch size:                     4
      Beginning pass 1
      Begin loop over shells (ints, 1+2+3 q.t.)
        working on shell pair (  0   0),  0.000% complete (0 of 36)
        working on shell pair (  2   1), 11.111% complete (4 of 36)
        working on shell pair (  3   2), 22.222% complete (8 of 36)
        working on shell pair (  4   2), 33.333% complete (12 of 36)
        working on shell pair (  5   1), 44.444% complete (16 of 36)
        working on shell pair (  5   5), 55.556% complete (20 of 36)
        working on shell pair (  6   3), 66.667% complete (24 of 36)
        working on shell pair (  7   0), 77.778% complete (28 of 36)
        working on shell pair (  7   4), 88.889% complete (32 of 36)
      End of loop over shells
      Begin fourth q.t.
      End of fourth q.t.
    Exited (ip|jq) integrals evaluator (transform type ikjy)
    Begin computation of intermediates
    Computing intermediates on 1 processors
    End of computation of intermediates
  Exited OBS A (GEBC) intermediates evaluator

  Entered ABS A (GEBC) intermediates evaluator
    Entered (ik|jy) integrals evaluator (transform type ikjy)
      Memory available per node:      10000000 Bytes
      Static memory used per node:    3745712 Bytes
      Total memory used per node:     4708632 Bytes
      Memory required for one pass:   4708632 Bytes
      Minimum memory required:        3996312 Bytes
      Number of passes:               1
      Batch size:                     4
      Beginning pass 1
      Begin loop over shells (ints, 1+2+3 q.t.)
        working on shell pair (  0   0),  0.000% complete (0 of 776)
        working on shell pair (  9   6), 10.052% complete (78 of 776)
        working on shell pair ( 19   4), 20.103% complete (156 of 776)
        working on shell pair ( 29   2), 30.155% complete (234 of 776)
        working on shell pair ( 39   0), 40.206% complete (312 of 776)
        working on shell pair ( 48   6), 50.258% complete (390 of 776)
        working on shell pair ( 58   4), 60.309% complete (468 of 776)
        working on shell pair ( 68   2), 70.361% complete (546 of 776)
        working on shell pair ( 78   0), 80.412% complete (624 of 776)
        working on shell pair ( 87   6), 90.464% complete (702 of 776)
      End of loop over shells
      Begin fourth q.t.
      End of fourth q.t.
    Exited (ik|jy) integrals evaluator (transform type ikjy)
    Begin computation of intermediates
    Computing intermediates on 1 processors
    End of computation of intermediates
  Exited ABS A (GEBC) intermediates evaluator

  Singlet MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.007607618   -0.003900026   -0.011507644
      2       1     -0.008531603   -0.008153616   -0.016685219
      2       2     -0.018168074   -0.007469589   -0.025637663
      3       1     -0.008531603   -0.008153616   -0.016685219
      3       2     -0.011353110   -0.004424330   -0.015777440
      3       3     -0.018168074   -0.007469589   -0.025637663
      4       1     -0.008531603   -0.008153616   -0.016685219
      4       2     -0.011353110   -0.004424330   -0.015777440
      4       3     -0.011353110   -0.004424330   -0.015777440
      4       4     -0.018168074   -0.007469589   -0.025637663

  Triplet MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.005219294   -0.001815403   -0.007034697
      3       1     -0.005219294   -0.001815403   -0.007034697
      3       2     -0.023149882   -0.004974503   -0.028124385
      4       1     -0.005219294   -0.001815403   -0.007034697
      4       2     -0.023149882   -0.004974503   -0.028124385
      4       3     -0.023149882   -0.004974503   -0.028124385

  Singlet MP2 correlation energy [au]:            -0.121765980140
  Triplet MP2 correlation energy [au]:            -0.085107528406
  Singlet (MP2)-R12/ A correlation energy [au]:   -0.064042628231
  Triplet (MP2)-R12/ A correlation energy [au]:   -0.020369717651
  Singlet MP2-R12/ A correlation energy [au]:     -0.185808608371
  Triplet MP2-R12/ A correlation energy [au]:     -0.105477246057

  RHF energy [au]:                           -128.496349730541
  MP2 correlation energy [au]:                 -0.206873508546
  (MBPT2)-R12/ A correlation energy [au]:      -0.084412345882
  MBPT2-R12/ A correlation energy [au]:        -0.291285854428
  MBPT2-R12/ A energy [au]:                  -128.787635584969


  Singlet MBPT2-R12/A' pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.007607618   -0.003752960   -0.011360578
      2       1     -0.008531603   -0.008153616   -0.016685219
      2       2     -0.018168074   -0.007685809   -0.025853883
      3       1     -0.008531603   -0.008153616   -0.016685219
      3       2     -0.011353110   -0.004424330   -0.015777440
      3       3     -0.018168074   -0.007685809   -0.025853883
      4       1     -0.008531603   -0.008153616   -0.016685219
      4       2     -0.011353110   -0.004424330   -0.015777440
      4       3     -0.011353110   -0.004424330   -0.015777440
      4       4     -0.018168074   -0.007685809   -0.025853883

  Triplet MBPT2-R12/A' pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.005219294   -0.001815403   -0.007034697
      3       1     -0.005219294   -0.001815403   -0.007034697
      3       2     -0.023149882   -0.004974503   -0.028124385
      4       1     -0.005219294   -0.001815403   -0.007034697
      4       2     -0.023149882   -0.004974503   -0.028124385
      4       3     -0.023149882   -0.004974503   -0.028124385

  Singlet MP2 correlation energy [au]:            -0.121765980140
  Triplet MP2 correlation energy [au]:            -0.085107528406
  Singlet (MP2)-R12/A' correlation energy [au]:   -0.064544222801
  Triplet (MP2)-R12/A' correlation energy [au]:   -0.020369717651
  Singlet MP2-R12/A' correlation energy [au]:     -0.186310202941
  Triplet MP2-R12/A' correlation energy [au]:     -0.105477246057

  RHF energy [au]:                           -128.496349730541
  MP2 correlation energy [au]:                 -0.206873508546
  (MBPT2)-R12/A' correlation energy [au]:      -0.084913940451
  MBPT2-R12/A' correlation energy [au]:        -0.291787448997
  MBPT2-R12/A' energy [au]:                  -128.788137179538


  Value of the MolecularEnergy: -128.7881371795

  MBPT2_R12:
    GBC assumed: true
    EBC assumed: true
    ABS method variant: CABS+ (Valeev using the union of OBS and ABS for RI)
    Standard Approximation: A'
    Spin-adapted algorithm: true
    How to Store Transformed Integrals: posix

    Transformed Integrals file: mp2r12ap_cabs+.r12ints.dat

    Auxiliary Basis Set (ABS):
      GaussianBasisSet:
        nbasis = 299
        nshell = 89
        nprim  = 89
        name = "K32s15f"

     Virtuals Basis Set (VBS):
      GaussianBasisSet:
        nbasis = 23
        nshell = 8
        nprim  = 17
        name = "aug-cc-pVDZ"

    MBPT2:
      Function Parameters:
        value_accuracy    = 4.203562e-08 (1.000000e-06) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: Ne
        molecule: (
          symmetry = d2h
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1    Ne [    0.0000000000     0.0000000000     0.0000000000]
          }
        )
        Atomic Masses:
           19.99244

      GaussianBasisSet:
        nbasis = 23
        nshell = 8
        nprim  = 17
        name = "aug-cc-pVDZ"
      Reference Wavefunction:
        Function Parameters:
          value_accuracy    = 4.203562e-10 (1.000000e-08) (computed)
          gradient_accuracy = 0.000000e+00 (1.000000e-06)
          hessian_accuracy  = 0.000000e+00 (1.000000e-04)

        Molecule:
          Molecular formula: Ne
          molecule: (
            symmetry = d2h
            unit = "angstrom"
            {  n atoms                        geometry                     }={
               1    Ne [    0.0000000000     0.0000000000     0.0000000000]
            }
          )
          Atomic Masses:
             19.99244

        GaussianBasisSet:
          nbasis = 23
          nshell = 8
          nprim  = 17
          name = "aug-cc-pVDZ"
        SCF Parameters:
          maxiter = 40
          density_reset_frequency = 10
          level_shift = 0.000000

        CLSCF Parameters:
          charge = 0
          ndocc = 5
          docc = [ 2 0 0 0 0 1 1 1 ]


  The following keywords in "mp2r12ap_cabs+.in" were ignored:
    mpqc:mole:gebc

                                    CPU Wall
mpqc:                              9.92 9.92
  calc:                            9.83 9.83
    mp2-r12/a energy:              9.83 9.83
      mp2-r12/a pair energies:     0.00 0.00
      mp2-r12/a' pair energies:    0.01 0.01
      mp2-r12a intermeds:          5.20 5.20
        intermediates:             0.03 0.03
          MO ints contraction:     0.02 0.02
          MO ints retrieve:        0.00 0.00
        tbint_tform_ikjy (ik|jy):  4.84 4.84
          mp2-r12/a passes:        4.70 4.70
            4. q.t.:               0.08 0.08
            MO ints store:         0.00 0.00
            ints+1qt+2qt+3qt:      4.62 4.62
        tbint_tform_ikjy (ip|jq):  0.33 0.33
          mp2-r12/a passes:        0.33 0.33
            4. q.t.:               0.00 0.00
            MO ints store:         0.00 0.00
            ints+1qt+2qt+3qt:      0.32 0.32
      vector:                      1.05 1.05
        density:                   0.00 0.01
        evals:                     0.01 0.01
        extrap:                    0.02 0.02
        fock:                      1.00 1.00
          accum:                   0.00 0.00
          ao_gmat:                 0.84 0.84
            start thread:          0.84 0.84
            stop thread:           0.00 0.00
          init pmax:               0.00 0.00
          local data:              0.00 0.00
          setup:                   0.07 0.07
          sum:                     0.00 0.00
          symm:                    0.08 0.08
  input:                           0.09 0.09

  End Time: Sat Jan 29 23:31:24 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_mp2r12ap_cabs+.qci0000644001335200001440000000003510250460750023523 0ustar  cljanssusersmethod: generic
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_mp2r12ap_cabs.in0000644001335200001440000001507510316614515023317 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
 molecule: (
   symmetry = auto
   unit = angstrom
   { atoms geometry } = {
     Ne     [     0.00000000     0.00000000     0.00000000 ]
   }
 )

 basis: (
   molecule = $:molecule
   name = "aug-cc-pVDZ"
 )

 abasis: (
   molecule = $:molecule
   puream = true
   name = "K32s15f"
 )

 mpqc: (
   checkpoint = no
   savestate = no
   mole: (
     molecule = $:molecule
     basis = $:basis
     aux_basis = $:abasis
     abs_method = cabs
     spinadapted = true
     stdapprox = "a'"
     ebc = true
     gebc = true
     memory = 100MB
     r12ints = posix
     nfzc = 1
     integrals: ()
     reference: (
       molecule = $:molecule
       basis = $:basis
       memory = 24000000
       integrals: ()
       guess_wavefunction: (
         molecule = $:molecule
         basis = $:basis
         integrals: ()
       )
     )
   )
 )

basis:neon:"K32s15f": [
  ( type: [am = s]
    {exp coef:0} = { 0.005  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.00866025403784439  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.015  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.0259807621135332  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.045  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.0779422863405995  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.135  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.233826859021798  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.405  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.701480577065395  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 1.215  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 2.10444173119618  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 3.645  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 6.31332519358855  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 10.935  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 18.9399755807657  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 32.805  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 56.819926742297  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 98.4149999999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 170.459780226891  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 295.245  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 511.379340680673  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 885.734999999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 1534.13802204202  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 2657.205  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 4602.41406612605  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 7971.61499999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 13807.2421983782  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 23914.845  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 41421.7265951345  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 71744.5349999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 124265.179785403  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.005  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.00866025403784439  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.015  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.0259807621135332  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.045  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.0779422863405995  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.135  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.233826859021798  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.405  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.701480577065395  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 1.215  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 2.10444173119618  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 3.645  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 6.31332519358855  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 10.935  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 18.9399755807657  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 32.805  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 56.819926742297  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 98.4149999999999  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 170.459780226891  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 295.245  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 511.379340680673  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 885.734999999999  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 1534.13802204202  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.021  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.0363730669589464  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.063  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.109119200876839  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.189  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.327357602630518  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.567  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.982072807891553  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 1.701  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 2.94621842367466  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 5.103  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 8.83865527102397  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 15.309  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 26.5159658130719  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 45.927  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 79.5478974392158  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 137.781  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 238.643692317647  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.0467653718043597  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.081  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.140296115413079  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.243  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.420888346239237  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.729  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 1.26266503871771  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 2.187  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 3.78799511615313  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 6.561  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 11.3639853484594  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 19.683  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 34.0919560453782  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 59.0489999999999  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 102.275868136135  1.0 }
  )
]

mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_mp2r12ap_cabs.out0000644001335200001440000003552510250460750023517 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       evaleev@tool.chemistry.gatech.edu
  Start Time: Sat Jan 29 23:31:05 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/tool/evaleev/MPQC/SC.recent/x86-linux/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to d2h
  Reading file /home/tool/evaleev/MPQC/SC.recent/x86-linux/share/mpqc/2.3.0-alpha/basis/aug-cc-pvdz.kv.

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):             8     2     2     2     0     3     3     3
  Maximum orthogonalization residual = 2.19641
  Minimum orthogonalization residual = 0.0986169
  Using symmetric orthogonalization.
  n(basis):             8     2     2     2     0     3     3     3
  Maximum orthogonalization residual = 2.19641
  Minimum orthogonalization residual = 0.0986169
  Using guess wavefunction as starting vector
      docc = [ 2 0 0 0 0 1 1 1]
      socc = [ 0 0 0 0 0 0 0 0]

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 23

  Molecular formula Ne

  MPQC options:
    matrixkit     = 
    filename      = mp2r12ap_cabs
    restart_file  = mp2r12ap_cabs.ckpt
    restart       = yes
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 1974576 bytes
  integral cache = 22021008 bytes
  nuclear repulsion energy =    0.0000000000

                 48918 integrals
  iter     1 energy = -122.5194031208 delta = 3.09458e-01
                 48918 integrals
  iter     2 energy = -119.8618719548 delta = 3.11960e-01
                 48918 integrals
  iter     3 energy = -127.3802007595 delta = 2.25369e-01
                 48918 integrals
  iter     4 energy = -128.2971001730 delta = 4.77179e-02
                 48918 integrals
  iter     5 energy = -128.4954076587 delta = 3.31321e-02
                 48918 integrals
  iter     6 energy = -128.4963436508 delta = 2.00885e-03
                 48918 integrals
  iter     7 energy = -128.4963497157 delta = 1.88865e-04
                 48918 integrals
  iter     8 energy = -128.4963497305 delta = 8.16488e-06
                 48918 integrals
  iter     9 energy = -128.4963497305 delta = 3.83300e-07
                 48918 integrals
  iter    10 energy = -128.4963497305 delta = 1.31280e-07

  HOMO is     1 B2u =  -0.853040
  LUMO is     3  Ag =   0.287355

  total scf energy = -128.4963497305

  Orthogonalizing basis for space ABS:
    Using symmetric orthogonalization.
    n(basis):            68    18    18    18    15    54    54    54
    Maximum orthogonalization residual = 8.22521
    Minimum orthogonalization residual = 3.28936e-06
  Orthogonalizing basis for space OBS+ABS:
    WARNING: 6 basis functions ignored in symmetric orthogonalization.
    Using symmetric orthogonalization.
    n(basis):            76    20    20    20    15    57    57    57
    Maximum orthogonalization residual = 9.64519
    Minimum orthogonalization residual = 3.03235e-07

  WARNING: the auxiliary basis is not safe to use with the given orbital basis

  SVD-projecting out occupied MOs symmetry-blocked out of ABS to obtain space RI-BS
    5 basis functions projected out of ABS.
    n(basis):            66    18    18    18    15    53    53    53
    Maximum singular value = 1
    Minimum singular value = 1
  SVD-projecting out unoccupied MOs symmetry-blocked out of RI-BS to obtain space RI-BS
    18 basis functions projected out of RI-BS.
    n(basis):            60    16    16    16    15    51    51    51
    Maximum singular value = 1
    Minimum singular value = 0.999995

  Entered OBS A (GEBC) intermediates evaluator
    Entered (ip|jq) integrals evaluator (transform type ikjy)
      Memory available per node:      10000000 Bytes
      Static memory used per node:    2122080 Bytes
      Total memory used per node:     2440768 Bytes
      Memory required for one pass:   2440768 Bytes
      Minimum memory required:        2205616 Bytes
      Number of passes:               1
      Batch size:                     4
      Beginning pass 1
      Begin loop over shells (ints, 1+2+3 q.t.)
        working on shell pair (  0   0),  0.000% complete (0 of 36)
        working on shell pair (  2   1), 11.111% complete (4 of 36)
        working on shell pair (  3   2), 22.222% complete (8 of 36)
        working on shell pair (  4   2), 33.333% complete (12 of 36)
        working on shell pair (  5   1), 44.444% complete (16 of 36)
        working on shell pair (  5   5), 55.556% complete (20 of 36)
        working on shell pair (  6   3), 66.667% complete (24 of 36)
        working on shell pair (  7   0), 77.778% complete (28 of 36)
        working on shell pair (  7   4), 88.889% complete (32 of 36)
      End of loop over shells
      Begin fourth q.t.
      End of fourth q.t.
    Exited (ip|jq) integrals evaluator (transform type ikjy)
    Begin computation of intermediates
    Computing intermediates on 1 processors
    End of computation of intermediates
  Exited OBS A (GEBC) intermediates evaluator

  Entered ABS A (GEBC) intermediates evaluator
    Entered (ik|jy) integrals evaluator (transform type ikjy)
      Memory available per node:      10000000 Bytes
      Static memory used per node:    1961144 Bytes
      Total memory used per node:     2864264 Bytes
      Memory required for one pass:   2864264 Bytes
      Minimum memory required:        2196104 Bytes
      Number of passes:               1
      Batch size:                     4
      Beginning pass 1
      Begin loop over shells (ints, 1+2+3 q.t.)
        working on shell pair (  0   0),  0.000% complete (0 of 712)
        working on shell pair (  8   7),  9.972% complete (71 of 712)
        working on shell pair ( 17   6), 19.944% complete (142 of 712)
        working on shell pair ( 26   5), 29.916% complete (213 of 712)
        working on shell pair ( 35   4), 39.888% complete (284 of 712)
        working on shell pair ( 44   3), 49.860% complete (355 of 712)
        working on shell pair ( 53   2), 59.831% complete (426 of 712)
        working on shell pair ( 62   1), 69.803% complete (497 of 712)
        working on shell pair ( 71   0), 79.775% complete (568 of 712)
        working on shell pair ( 79   7), 89.747% complete (639 of 712)
        working on shell pair ( 88   6), 99.719% complete (710 of 712)
      End of loop over shells
      Begin fourth q.t.
      End of fourth q.t.
    Exited (ik|jy) integrals evaluator (transform type ikjy)
    Begin computation of intermediates
    Computing intermediates on 1 processors
    End of computation of intermediates
  Exited ABS A (GEBC) intermediates evaluator

  Singlet MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.007607618   -0.003900049   -0.011507667
      2       1     -0.008531603   -0.008153810   -0.016685413
      2       2     -0.018168074   -0.007469689   -0.025637763
      3       1     -0.008531603   -0.008153810   -0.016685413
      3       2     -0.011353110   -0.004424512   -0.015777622
      3       3     -0.018168074   -0.007469689   -0.025637763
      4       1     -0.008531603   -0.008153810   -0.016685413
      4       2     -0.011353110   -0.004424512   -0.015777622
      4       3     -0.011353110   -0.004424512   -0.015777622
      4       4     -0.018168074   -0.007469689   -0.025637763

  Triplet MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.005219294   -0.001815472   -0.007034766
      3       1     -0.005219294   -0.001815472   -0.007034766
      3       2     -0.023149882   -0.004974433   -0.028124315
      4       1     -0.005219294   -0.001815472   -0.007034766
      4       2     -0.023149882   -0.004974433   -0.028124315
      4       3     -0.023149882   -0.004974433   -0.028124315

  Singlet MP2 correlation energy [au]:            -0.121765980140
  Triplet MP2 correlation energy [au]:            -0.085107528406
  Singlet (MP2)-R12/ A correlation energy [au]:   -0.064044084167
  Triplet (MP2)-R12/ A correlation energy [au]:   -0.020369714996
  Singlet MP2-R12/ A correlation energy [au]:     -0.185810064307
  Triplet MP2-R12/ A correlation energy [au]:     -0.105477243402

  RHF energy [au]:                           -128.496349730541
  MP2 correlation energy [au]:                 -0.206873508546
  (MBPT2)-R12/ A correlation energy [au]:      -0.084413799162
  MBPT2-R12/ A correlation energy [au]:        -0.291287307708
  MBPT2-R12/ A energy [au]:                  -128.787637038249


  Singlet MBPT2-R12/A' pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.007607618   -0.003752991   -0.011360610
      2       1     -0.008531603   -0.008153810   -0.016685413
      2       2     -0.018168074   -0.007685912   -0.025853986
      3       1     -0.008531603   -0.008153810   -0.016685413
      3       2     -0.011353110   -0.004424512   -0.015777622
      3       3     -0.018168074   -0.007685912   -0.025853986
      4       1     -0.008531603   -0.008153810   -0.016685413
      4       2     -0.011353110   -0.004424512   -0.015777622
      4       3     -0.011353110   -0.004424512   -0.015777622
      4       4     -0.018168074   -0.007685912   -0.025853986

  Triplet MBPT2-R12/A' pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.005219294   -0.001815472   -0.007034766
      3       1     -0.005219294   -0.001815472   -0.007034766
      3       2     -0.023149882   -0.004974433   -0.028124315
      4       1     -0.005219294   -0.001815472   -0.007034766
      4       2     -0.023149882   -0.004974433   -0.028124315
      4       3     -0.023149882   -0.004974433   -0.028124315

  Singlet MP2 correlation energy [au]:            -0.121765980140
  Triplet MP2 correlation energy [au]:            -0.085107528406
  Singlet (MP2)-R12/A' correlation energy [au]:   -0.064545693702
  Triplet (MP2)-R12/A' correlation energy [au]:   -0.020369714996
  Singlet MP2-R12/A' correlation energy [au]:     -0.186311673842
  Triplet MP2-R12/A' correlation energy [au]:     -0.105477243402

  RHF energy [au]:                           -128.496349730541
  MP2 correlation energy [au]:                 -0.206873508546
  (MBPT2)-R12/A' correlation energy [au]:      -0.084915408697
  MBPT2-R12/A' correlation energy [au]:        -0.291788917243
  MBPT2-R12/A' energy [au]:                  -128.788138647784


  Value of the MolecularEnergy: -128.7881386478

  MBPT2_R12:
    GBC assumed: true
    EBC assumed: true
    ABS method variant: CABS  (Valeev)
    Standard Approximation: A'
    Spin-adapted algorithm: true
    How to Store Transformed Integrals: posix

    Transformed Integrals file: mp2r12ap_cabs.r12ints.dat

    Auxiliary Basis Set (ABS):
      GaussianBasisSet:
        nbasis = 299
        nshell = 89
        nprim  = 89
        name = "K32s15f"

     Virtuals Basis Set (VBS):
      GaussianBasisSet:
        nbasis = 23
        nshell = 8
        nprim  = 17
        name = "aug-cc-pVDZ"

    MBPT2:
      Function Parameters:
        value_accuracy    = 4.203562e-08 (1.000000e-06) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: Ne
        molecule: (
          symmetry = d2h
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1    Ne [    0.0000000000     0.0000000000     0.0000000000]
          }
        )
        Atomic Masses:
           19.99244

      GaussianBasisSet:
        nbasis = 23
        nshell = 8
        nprim  = 17
        name = "aug-cc-pVDZ"
      Reference Wavefunction:
        Function Parameters:
          value_accuracy    = 4.203562e-10 (1.000000e-08) (computed)
          gradient_accuracy = 0.000000e+00 (1.000000e-06)
          hessian_accuracy  = 0.000000e+00 (1.000000e-04)

        Molecule:
          Molecular formula: Ne
          molecule: (
            symmetry = d2h
            unit = "angstrom"
            {  n atoms                        geometry                     }={
               1    Ne [    0.0000000000     0.0000000000     0.0000000000]
            }
          )
          Atomic Masses:
             19.99244

        GaussianBasisSet:
          nbasis = 23
          nshell = 8
          nprim  = 17
          name = "aug-cc-pVDZ"
        SCF Parameters:
          maxiter = 40
          density_reset_frequency = 10
          level_shift = 0.000000

        CLSCF Parameters:
          charge = 0
          ndocc = 5
          docc = [ 2 0 0 0 0 1 1 1 ]


  The following keywords in "mp2r12ap_cabs.in" were ignored:
    mpqc:mole:gebc

                                    CPU Wall
mpqc:                              9.26 9.26
  calc:                            9.17 9.17
    mp2-r12/a energy:              9.17 9.17
      mp2-r12/a pair energies:     0.00 0.00
      mp2-r12/a' pair energies:    0.01 0.01
      mp2-r12a intermeds:          4.65 4.65
        intermediates:             0.03 0.03
          MO ints contraction:     0.02 0.01
          MO ints retrieve:        0.00 0.00
        tbint_tform_ikjy (ik|jy):  4.28 4.28
          mp2-r12/a passes:        4.17 4.16
            4. q.t.:               0.06 0.06
            MO ints store:         0.00 0.00
            ints+1qt+2qt+3qt:      4.10 4.09
        tbint_tform_ikjy (ip|jq):  0.34 0.34
          mp2-r12/a passes:        0.33 0.34
            4. q.t.:               0.00 0.00
            MO ints store:         0.00 0.00
            ints+1qt+2qt+3qt:      0.33 0.33
      vector:                      1.05 1.05
        density:                   0.00 0.01
        evals:                     0.01 0.01
        extrap:                    0.02 0.02
        fock:                      1.00 1.00
          accum:                   0.00 0.00
          ao_gmat:                 0.84 0.84
            start thread:          0.84 0.84
            stop thread:           0.00 0.00
          init pmax:               0.00 0.00
          local data:              0.00 0.00
          setup:                   0.07 0.07
          sum:                     0.00 0.00
          symm:                    0.08 0.08
  input:                           0.09 0.09

  End Time: Sat Jan 29 23:31:14 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_mp2r12ap_cabs.qci0000644001335200001440000000003510250460750023450 0ustar  cljanssusersmethod: generic
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_mp2r12ap_nogebc.in0000644001335200001440000001507710316614515023646 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
 molecule: (
   symmetry = auto
   unit = angstrom
   { atoms geometry } = {
     Ne     [     0.00000000     0.00000000     0.00000000 ]
   }
 )

 basis: (
   molecule = $:molecule
   name = "aug-cc-pVDZ"
 )

 abasis: (
   molecule = $:molecule
   puream = true
   name = "K32s15f"
 )

 mpqc: (
   checkpoint = no
   savestate = no
   mole: (
     molecule = $:molecule
     basis = $:basis
     aux_basis = $:abasis
     abs_method = cabs+
     spinadapted = true
     stdapprox = "a'"
     ebc = false
     gbc = false
     memory = 100MB
     r12ints = posix
     nfzc = 1
     integrals: ()
     reference: (
       molecule = $:molecule
       basis = $:basis
       memory = 24000000
       integrals: ()
       guess_wavefunction: (
         molecule = $:molecule
         basis = $:basis
         integrals: ()
       )
     )
   )
 )

basis:neon:"K32s15f": [
  ( type: [am = s]
    {exp coef:0} = { 0.005  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.00866025403784439  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.015  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.0259807621135332  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.045  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.0779422863405995  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.135  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.233826859021798  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.405  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.701480577065395  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 1.215  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 2.10444173119618  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 3.645  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 6.31332519358855  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 10.935  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 18.9399755807657  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 32.805  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 56.819926742297  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 98.4149999999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 170.459780226891  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 295.245  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 511.379340680673  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 885.734999999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 1534.13802204202  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 2657.205  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 4602.41406612605  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 7971.61499999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 13807.2421983782  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 23914.845  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 41421.7265951345  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 71744.5349999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 124265.179785403  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.005  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.00866025403784439  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.015  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.0259807621135332  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.045  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.0779422863405995  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.135  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.233826859021798  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.405  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.701480577065395  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 1.215  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 2.10444173119618  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 3.645  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 6.31332519358855  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 10.935  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 18.9399755807657  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 32.805  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 56.819926742297  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 98.4149999999999  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 170.459780226891  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 295.245  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 511.379340680673  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 885.734999999999  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 1534.13802204202  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.021  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.0363730669589464  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.063  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.109119200876839  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.189  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.327357602630518  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.567  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.982072807891553  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 1.701  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 2.94621842367466  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 5.103  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 8.83865527102397  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 15.309  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 26.5159658130719  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 45.927  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 79.5478974392158  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 137.781  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 238.643692317647  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.0467653718043597  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.081  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.140296115413079  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.243  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.420888346239237  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.729  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 1.26266503871771  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 2.187  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 3.78799511615313  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 6.561  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 11.3639853484594  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 19.683  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 34.0919560453782  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 59.0489999999999  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 102.275868136135  1.0 }
  )
]

mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_mp2r12ap_nogebc.out0000644001335200001440000012116410273740076024046 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    powerpc-apple-darwin6.8
  User:       evaleev@v95-9.ornl-visitor.org
  Start Time: Tue Aug  2 14:12:27 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /Users/evaleev/Development/QuantumChemistry/MPQC/recent/SC/lib/atominfo.kv.
  Molecule: setting point group to d2h
  Reading file /Users/evaleev/Development/QuantumChemistry/MPQC/recent/SC/lib/basis/aug-cc-pvdz.kv.

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):             8     2     2     2     0     3     3     3
  Maximum orthogonalization residual = 2.19641
  Minimum orthogonalization residual = 0.0986169
  Using symmetric orthogonalization.
  n(basis):             8     2     2     2     0     3     3     3
  Maximum orthogonalization residual = 2.19641
  Minimum orthogonalization residual = 0.0986169
  Using guess wavefunction as starting vector
      docc = [ 2 0 0 0 0 1 1 1]
      socc = [ 0 0 0 0 0 0 0 0]

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 23

  Molecular formula Ne

  MPQC options:
    matrixkit     = 
    filename      = methods_mp2r12ap_nogebc
    restart_file  = methods_mp2r12ap_nogebc.ckpt
    restart       = yes
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    0.0000000000

  integral intermediate storage = 1712432 bytes
  integral cache = 22283152 bytes
                 48918 integrals
  iter     1 energy = -122.5194031208 delta = 3.09458e-01
                 48918 integrals
  iter     2 energy = -119.8618719548 delta = 3.11960e-01
                 48918 integrals
  iter     3 energy = -127.3802007595 delta = 2.25369e-01
                 48918 integrals
  iter     4 energy = -128.2971001730 delta = 4.77179e-02
                 48918 integrals
  iter     5 energy = -128.4954076587 delta = 3.31321e-02
                 48918 integrals
  iter     6 energy = -128.4963436508 delta = 2.00885e-03
                 48918 integrals
  iter     7 energy = -128.4963497157 delta = 1.88865e-04
                 48918 integrals
  iter     8 energy = -128.4963497305 delta = 8.16488e-06
                 48918 integrals
  iter     9 energy = -128.4963497305 delta = 3.83301e-07
                 48918 integrals
  iter    10 energy = -128.4963497305 delta = 1.31280e-07

  HOMO is     1 B3u =  -0.853040
  LUMO is     3  Ag =   0.287355

  total scf energy = -128.4963497305

  Orthogonalizing basis for space ABS:
    Using symmetric orthogonalization.
    n(basis):            68    18    18    18    15    54    54    54
    Maximum orthogonalization residual = 8.22521
    Minimum orthogonalization residual = 3.28936e-06
  Orthogonalizing basis for space RI-BS:
    WARNING: 6 basis functions ignored in symmetric orthogonalization.
    Using symmetric orthogonalization.
    n(basis):            76    20    20    20    15    57    57    57
    Maximum orthogonalization residual = 9.64519
    Minimum orthogonalization residual = 3.03235e-07
  SVD-projecting out occupied MOs symmetry-blocked out of RI-BS to obtain space RI-BS
    5 basis functions projected out of RI-BS.
    n(basis):            74    20    20    20    15    56    56    56
    Maximum singular value = 1
    Minimum singular value = 1
  SVD-projecting out unoccupied MOs symmetry-blocked out of RI-BS to obtain space RI-BS
    18 basis functions projected out of RI-BS.
    n(basis):            68    18    18    18    15    54    54    54
    Maximum singular value = 1
    Minimum singular value = 1

  Entered OBS A (GEBC) intermediates evaluator
    Entered (ip|jq) integrals evaluator (transform type ikjy)
      Memory available per node:      10000000 Bytes
      Static memory used per node:    1859936 Bytes
      Total memory used per node:     2178624 Bytes
      Memory required for one pass:   2178624 Bytes
      Minimum memory required:        1943472 Bytes
      Number of passes:               1
      Batch size:                     4
      Beginning pass 1
      Begin loop over shells (ints, 1+2+3 q.t.)
        working on shell pair (  0   0),  0.000% complete (0 of 36)
        working on shell pair (  2   1), 11.111% complete (4 of 36)
        working on shell pair (  3   2), 22.222% complete (8 of 36)
        working on shell pair (  4   2), 33.333% complete (12 of 36)
        working on shell pair (  5   1), 44.444% complete (16 of 36)
        working on shell pair (  5   5), 55.556% complete (20 of 36)
        working on shell pair (  6   3), 66.667% complete (24 of 36)
        working on shell pair (  7   0), 77.778% complete (28 of 36)
        working on shell pair (  7   4), 88.889% complete (32 of 36)
      End of loop over shells
      Begin fourth q.t.
      End of fourth q.t.
    Exited (ip|jq) integrals evaluator (transform type ikjy)
    Detecting non-totally-symmetric integrals ... none
    Begin computation of intermediates
    Computing intermediates on 1 processors
    End of computation of intermediates
  Exited OBS A (GEBC) intermediates evaluator

  Entered ABS A (GEBC) intermediates evaluator
    Entered (ik|jy) integrals evaluator (transform type ikjy)
      Memory available per node:      10000000 Bytes
      Static memory used per node:    3483568 Bytes
      Total memory used per node:     4446488 Bytes
      Memory required for one pass:   4446488 Bytes
      Minimum memory required:        3734168 Bytes
      Number of passes:               1
      Batch size:                     4
      Beginning pass 1
      Begin loop over shells (ints, 1+2+3 q.t.)
        working on shell pair (  0   0),  0.000% complete (0 of 776)
        working on shell pair (  9   6), 10.052% complete (78 of 776)
        working on shell pair ( 19   4), 20.103% complete (156 of 776)
        working on shell pair ( 29   2), 30.155% complete (234 of 776)
        working on shell pair ( 39   0), 40.206% complete (312 of 776)
        working on shell pair ( 48   6), 50.258% complete (390 of 776)
        working on shell pair ( 58   4), 60.309% complete (468 of 776)
        working on shell pair ( 68   2), 70.361% complete (546 of 776)
        working on shell pair ( 78   0), 80.412% complete (624 of 776)
        working on shell pair ( 87   6), 90.464% complete (702 of 776)
      End of loop over shells
      Begin fourth q.t.
      End of fourth q.t.
    Exited (ik|jy) integrals evaluator (transform type ikjy)
    Detecting non-totally-symmetric integrals ... none
    Begin computation of intermediates
    Computing intermediates on 1 processors
    End of computation of intermediates
  Exited ABS A (GEBC) intermediates evaluator

  Entered A intermediate evaluator

    Entered Coulomb matrix evaluator
      Entered (mn|xy) integrals evaluator (transform type ijxy)
        Memory available per node:      10000000 Bytes
        Static memory used per node:    3486328 Bytes
        Total memory used per node:     4955944 Bytes
        Memory required for one pass:   4955944 Bytes
        Minimum memory required:        3824264 Bytes
        Number of passes:               1
        Batch size:                     5
        Beginning pass 1
        Begin loop over shells (ints, 1+2 q.t.)
          working on shell pair (  0   0),  0.000% complete (0 of 776)
          working on shell pair (  0  78), 10.052% complete (78 of 776)
          working on shell pair (  1  59), 20.103% complete (156 of 776)
          working on shell pair (  2  40), 30.155% complete (234 of 776)
          working on shell pair (  3  21), 40.206% complete (312 of 776)
          working on shell pair (  4   2), 50.258% complete (390 of 776)
          working on shell pair (  4  80), 60.309% complete (468 of 776)
          working on shell pair (  5  61), 70.361% complete (546 of 776)
          working on shell pair (  6  42), 80.412% complete (624 of 776)
          working on shell pair (  7  23), 90.464% complete (702 of 776)
        End of loop over shells
        Begin third q.t.
        End of third q.t.
        Begin fourth q.t.
        End of fourth q.t.
      Exited (mn|xy) integrals evaluator (transform type ijxy)
      Detecting non-totally-symmetric integrals ... none
      Begin computation of Coulomb matrix
      Computing intermediates on 1 processors
      End of computation of Coulomb matrix
    Exited Coulomb matrix evaluator

    Entered exchange matrix evaluator
      Entered (mx|ny) integrals evaluator (transform type ikjy)
        Memory available per node:      10000000 Bytes
        Static memory used per node:    3486328 Bytes
        Total memory used per node:     5549704 Bytes
        Memory required for one pass:   5549704 Bytes
        Minimum memory required:        3952584 Bytes
        Number of passes:               1
        Batch size:                     5
        Beginning pass 1
        Begin loop over shells (ints, 1+2+3 q.t.)
          working on shell pair (  0   0),  0.000% complete (0 of 36)
          working on shell pair (  2   1), 11.111% complete (4 of 36)
          working on shell pair (  3   2), 22.222% complete (8 of 36)
          working on shell pair (  4   2), 33.333% complete (12 of 36)
          working on shell pair (  5   1), 44.444% complete (16 of 36)
          working on shell pair (  5   5), 55.556% complete (20 of 36)
          working on shell pair (  6   3), 66.667% complete (24 of 36)
          working on shell pair (  7   0), 77.778% complete (28 of 36)
          working on shell pair (  7   4), 88.889% complete (32 of 36)
        End of loop over shells
        Begin fourth q.t.
        End of fourth q.t.
      Exited (mx|ny) integrals evaluator (transform type ikjy)
      Detecting non-totally-symmetric integrals ... none
      Begin computation of exchange matrix
      Computing intermediates on 1 processors
      End of computation of exchange matrix
    Exited exchange matrix evaluator
    Entered (ia|jB_f) integrals evaluator (transform type ikjy)
      Memory available per node:      10000000 Bytes
      Static memory used per node:    2762104 Bytes
      Total memory used per node:     4385096 Bytes
      Memory required for one pass:   4385096 Bytes
      Minimum memory required:        3203384 Bytes
      Number of passes:               1
      Batch size:                     4
      Beginning pass 1
      Begin loop over shells (ints, 1+2+3 q.t.)
        working on shell pair (  0   0),  0.000% complete (0 of 776)
        working on shell pair (  9   6), 10.052% complete (78 of 776)
        working on shell pair ( 19   4), 20.103% complete (156 of 776)
        working on shell pair ( 29   2), 30.155% complete (234 of 776)
        working on shell pair ( 39   0), 40.206% complete (312 of 776)
        working on shell pair ( 48   6), 50.258% complete (390 of 776)
        working on shell pair ( 58   4), 60.309% complete (468 of 776)
        working on shell pair ( 68   2), 70.361% complete (546 of 776)
        working on shell pair ( 78   0), 80.412% complete (624 of 776)
        working on shell pair ( 87   6), 90.464% complete (702 of 776)
      End of loop over shells
      Begin fourth q.t.
      End of fourth q.t.
    Exited (ia|jB_f) integrals evaluator (transform type ikjy)
    Detecting non-totally-symmetric integrals ... none
    Computing intermediates on 1 processors
  Exited A intermediate evaluator

  Entered MP2 T2 amplitude evaluator
    Computing intermediates on 1 processors
  Exited MP2 T2 amplitude evaluator

  Entered R amplitude evaluator
    Computing intermediates on 1 processors
  Exited R amplitude evaluator

  Entered B(GBC1) intermediate evaluator

    Entered Coulomb matrix evaluator
      Entered (mn|xy) integrals evaluator (transform type ijxy)
        Memory available per node:      10000000 Bytes
        Static memory used per node:    3483936 Bytes
        Total memory used per node:     4953552 Bytes
        Memory required for one pass:   4953552 Bytes
        Minimum memory required:        3821872 Bytes
        Number of passes:               1
        Batch size:                     5
        Beginning pass 1
        Begin loop over shells (ints, 1+2 q.t.)
          working on shell pair (  0   0),  0.000% complete (0 of 776)
          working on shell pair (  0  78), 10.052% complete (78 of 776)
          working on shell pair (  1  59), 20.103% complete (156 of 776)
          working on shell pair (  2  40), 30.155% complete (234 of 776)
          working on shell pair (  3  21), 40.206% complete (312 of 776)
          working on shell pair (  4   2), 50.258% complete (390 of 776)
          working on shell pair (  4  80), 60.309% complete (468 of 776)
          working on shell pair (  5  61), 70.361% complete (546 of 776)
          working on shell pair (  6  42), 80.412% complete (624 of 776)
          working on shell pair (  7  23), 90.464% complete (702 of 776)
        End of loop over shells
        Begin third q.t.
        End of third q.t.
        Begin fourth q.t.
        End of fourth q.t.
      Exited (mn|xy) integrals evaluator (transform type ijxy)
      Detecting non-totally-symmetric integrals ... none
      Begin computation of Coulomb matrix
      Computing intermediates on 1 processors
      End of computation of Coulomb matrix
    Exited Coulomb matrix evaluator

    Entered exchange matrix evaluator
      Entered (mx|ny) integrals evaluator (transform type ikjy)
        Memory available per node:      10000000 Bytes
        Static memory used per node:    3483936 Bytes
        Total memory used per node:     5547312 Bytes
        Memory required for one pass:   5547312 Bytes
        Minimum memory required:        3950192 Bytes
        Number of passes:               1
        Batch size:                     5
        Beginning pass 1
        Begin loop over shells (ints, 1+2+3 q.t.)
          working on shell pair (  0   0),  0.000% complete (0 of 36)
          working on shell pair (  2   1), 11.111% complete (4 of 36)
          working on shell pair (  3   2), 22.222% complete (8 of 36)
          working on shell pair (  4   2), 33.333% complete (12 of 36)
          working on shell pair (  5   1), 44.444% complete (16 of 36)
          working on shell pair (  5   5), 55.556% complete (20 of 36)
          working on shell pair (  6   3), 66.667% complete (24 of 36)
          working on shell pair (  7   0), 77.778% complete (28 of 36)
          working on shell pair (  7   4), 88.889% complete (32 of 36)
        End of loop over shells
        Begin fourth q.t.
        End of fourth q.t.
      Exited (mx|ny) integrals evaluator (transform type ikjy)
      Detecting non-totally-symmetric integrals ... none
      Begin computation of exchange matrix
      Computing intermediates on 1 processors
      End of computation of exchange matrix
    Exited exchange matrix evaluator
    Entered (im|jA) integrals evaluator (transform type ikjy)
      Memory available per node:      10000000 Bytes
      Static memory used per node:    3483568 Bytes
      Total memory used per node:     3971608 Bytes
      Memory required for one pass:   3971608 Bytes
      Minimum memory required:        3615448 Bytes
      Number of passes:               1
      Batch size:                     4
      Beginning pass 1
      Begin loop over shells (ints, 1+2+3 q.t.)
        working on shell pair (  0   0),  0.000% complete (0 of 776)
        working on shell pair (  9   6), 10.052% complete (78 of 776)
        working on shell pair ( 19   4), 20.103% complete (156 of 776)
        working on shell pair ( 29   2), 30.155% complete (234 of 776)
        working on shell pair ( 39   0), 40.206% complete (312 of 776)
        working on shell pair ( 48   6), 50.258% complete (390 of 776)
        working on shell pair ( 58   4), 60.309% complete (468 of 776)
        working on shell pair ( 68   2), 70.361% complete (546 of 776)
        working on shell pair ( 78   0), 80.412% complete (624 of 776)
        working on shell pair ( 87   6), 90.464% complete (702 of 776)
      End of loop over shells
      Begin fourth q.t.
      End of fourth q.t.
    Exited (im|jA) integrals evaluator (transform type ikjy)
    Detecting non-totally-symmetric integrals ... none
    Entered (iMf|jA) integrals evaluator (transform type ikjy)
      Memory available per node:      10000000 Bytes
      Static memory used per node:    3630448 Bytes
      Total memory used per node:     4788248 Bytes
      Memory required for one pass:   4788248 Bytes
      Minimum memory required:        3929768 Bytes
      Number of passes:               1
      Batch size:                     4
      Beginning pass 1
      Begin loop over shells (ints, 1+2+3 q.t.)
        working on shell pair (  0   0),  0.000% complete (0 of 776)
        working on shell pair (  9   6), 10.052% complete (78 of 776)
        working on shell pair ( 19   4), 20.103% complete (156 of 776)
        working on shell pair ( 29   2), 30.155% complete (234 of 776)
        working on shell pair ( 39   0), 40.206% complete (312 of 776)
        working on shell pair ( 48   6), 50.258% complete (390 of 776)
        working on shell pair ( 58   4), 60.309% complete (468 of 776)
        working on shell pair ( 68   2), 70.361% complete (546 of 776)
        working on shell pair ( 78   0), 80.412% complete (624 of 776)
        working on shell pair ( 87   6), 90.464% complete (702 of 776)
      End of loop over shells
      Begin fourth q.t.
      End of fourth q.t.
    Exited (iMf|jA) integrals evaluator (transform type ikjy)
    Detecting non-totally-symmetric integrals ... none
    Computing intermediates on 1 processors
    Entered (iMf|ja) integrals evaluator (transform type ikjy)
      Memory available per node:      10000000 Bytes
      Static memory used per node:    2728616 Bytes
      Total memory used per node:     3282376 Bytes
      Memory required for one pass:   3282376 Bytes
      Minimum memory required:        2867896 Bytes
      Number of passes:               1
      Batch size:                     4
      Beginning pass 1
      Begin loop over shells (ints, 1+2+3 q.t.)
        working on shell pair (  0   0),  0.000% complete (0 of 36)
        working on shell pair (  2   1), 11.111% complete (4 of 36)
        working on shell pair (  3   2), 22.222% complete (8 of 36)
        working on shell pair (  4   2), 33.333% complete (12 of 36)
        working on shell pair (  5   1), 44.444% complete (16 of 36)
        working on shell pair (  5   5), 55.556% complete (20 of 36)
        working on shell pair (  6   3), 66.667% complete (24 of 36)
        working on shell pair (  7   0), 77.778% complete (28 of 36)
        working on shell pair (  7   4), 88.889% complete (32 of 36)
      End of loop over shells
      Begin fourth q.t.
      End of fourth q.t.
    Exited (iMf|ja) integrals evaluator (transform type ikjy)
    Detecting non-totally-symmetric integrals ... none
    Computing intermediates on 1 processors
  Exited B(GBC1) intermediate evaluator

  Entered B(GBC2) intermediate evaluator

    Entered Coulomb matrix evaluator
      Entered (mn|xy) integrals evaluator (transform type ijxy)
        Memory available per node:      10000000 Bytes
        Static memory used per node:    3483752 Bytes
        Total memory used per node:     4953368 Bytes
        Memory required for one pass:   4953368 Bytes
        Minimum memory required:        3821688 Bytes
        Number of passes:               1
        Batch size:                     5
        Beginning pass 1
        Begin loop over shells (ints, 1+2 q.t.)
          working on shell pair (  0   0),  0.000% complete (0 of 776)
          working on shell pair (  0  78), 10.052% complete (78 of 776)
          working on shell pair (  1  59), 20.103% complete (156 of 776)
          working on shell pair (  2  40), 30.155% complete (234 of 776)
          working on shell pair (  3  21), 40.206% complete (312 of 776)
          working on shell pair (  4   2), 50.258% complete (390 of 776)
          working on shell pair (  4  80), 60.309% complete (468 of 776)
          working on shell pair (  5  61), 70.361% complete (546 of 776)
          working on shell pair (  6  42), 80.412% complete (624 of 776)
          working on shell pair (  7  23), 90.464% complete (702 of 776)
        End of loop over shells
        Begin third q.t.
        End of third q.t.
        Begin fourth q.t.
        End of fourth q.t.
      Exited (mn|xy) integrals evaluator (transform type ijxy)
      Detecting non-totally-symmetric integrals ... none
      Begin computation of Coulomb matrix
      Computing intermediates on 1 processors
      End of computation of Coulomb matrix
    Exited Coulomb matrix evaluator

    Entered exchange matrix evaluator
      Entered (mx|ny) integrals evaluator (transform type ikjy)
        Memory available per node:      10000000 Bytes
        Static memory used per node:    3483752 Bytes
        Total memory used per node:     5547128 Bytes
        Memory required for one pass:   5547128 Bytes
        Minimum memory required:        3950008 Bytes
        Number of passes:               1
        Batch size:                     5
        Beginning pass 1
        Begin loop over shells (ints, 1+2+3 q.t.)
          working on shell pair (  0   0),  0.000% complete (0 of 36)
          working on shell pair (  2   1), 11.111% complete (4 of 36)
          working on shell pair (  3   2), 22.222% complete (8 of 36)
          working on shell pair (  4   2), 33.333% complete (12 of 36)
          working on shell pair (  5   1), 44.444% complete (16 of 36)
          working on shell pair (  5   5), 55.556% complete (20 of 36)
          working on shell pair (  6   3), 66.667% complete (24 of 36)
          working on shell pair (  7   0), 77.778% complete (28 of 36)
          working on shell pair (  7   4), 88.889% complete (32 of 36)
        End of loop over shells
        Begin fourth q.t.
        End of fourth q.t.
      Exited (mx|ny) integrals evaluator (transform type ikjy)
      Detecting non-totally-symmetric integrals ... none
      Begin computation of exchange matrix
      Computing intermediates on 1 processors
      End of computation of exchange matrix
    Exited exchange matrix evaluator
    Entered (im|jA) integrals evaluator (transform type ikjy)
      Memory available per node:      10000000 Bytes
      Static memory used per node:    3483568 Bytes
      Total memory used per node:     3971608 Bytes
      Memory required for one pass:   3971608 Bytes
      Minimum memory required:        3615448 Bytes
      Number of passes:               1
      Batch size:                     4
      Beginning pass 1
      Begin loop over shells (ints, 1+2+3 q.t.)
        working on shell pair (  0   0),  0.000% complete (0 of 776)
        working on shell pair (  9   6), 10.052% complete (78 of 776)
        working on shell pair ( 19   4), 20.103% complete (156 of 776)
        working on shell pair ( 29   2), 30.155% complete (234 of 776)
        working on shell pair ( 39   0), 40.206% complete (312 of 776)
        working on shell pair ( 48   6), 50.258% complete (390 of 776)
        working on shell pair ( 58   4), 60.309% complete (468 of 776)
        working on shell pair ( 68   2), 70.361% complete (546 of 776)
        working on shell pair ( 78   0), 80.412% complete (624 of 776)
        working on shell pair ( 87   6), 90.464% complete (702 of 776)
      End of loop over shells
      Begin fourth q.t.
      End of fourth q.t.
    Exited (im|jA) integrals evaluator (transform type ikjy)
    Detecting non-totally-symmetric integrals ... none
    Entered (km|lfA) integrals evaluator (transform type ikjy)
      Memory available per node:      10000000 Bytes
      Static memory used per node:    3944896 Bytes
      Total memory used per node:     4458024 Bytes
      Memory required for one pass:   4458024 Bytes
      Minimum memory required:        4083048 Bytes
      Number of passes:               1
      Batch size:                     4
      Beginning pass 1
      Begin loop over shells (ints, 1+2+3 q.t.)
        working on shell pair (  0   0),  0.000% complete (0 of 4753)
        working on shell pair ( 30  10),  9.994% complete (475 of 4753)
        working on shell pair ( 43   4), 19.987% complete (950 of 4753)
        working on shell pair ( 52  47), 29.981% complete (1425 of 4753)
        working on shell pair ( 61   9), 39.975% complete (1900 of 4753)
        working on shell pair ( 68  29), 49.968% complete (2375 of 4753)
        working on shell pair ( 75   0), 59.962% complete (2850 of 4753)
        working on shell pair ( 81   4), 69.956% complete (3325 of 4753)
        working on shell pair ( 86  59), 79.950% complete (3800 of 4753)
        working on shell pair ( 91  89), 89.943% complete (4275 of 4753)
        working on shell pair ( 96  94), 99.937% complete (4750 of 4753)
      End of loop over shells
      Begin fourth q.t.
      End of fourth q.t.
    Exited (km|lfA) integrals evaluator (transform type ikjy)
    Detecting non-totally-symmetric integrals ... none
    Entered (lfm|kA) integrals evaluator (transform type ikjy)
      Memory available per node:      10000000 Bytes
      Static memory used per node:    3628056 Bytes
      Total memory used per node:     4116096 Bytes
      Memory required for one pass:   4116096 Bytes
      Minimum memory required:        3759936 Bytes
      Number of passes:               1
      Batch size:                     4
      Beginning pass 1
      Begin loop over shells (ints, 1+2+3 q.t.)
        working on shell pair (  0   0),  0.000% complete (0 of 776)
        working on shell pair (  9   6), 10.052% complete (78 of 776)
        working on shell pair ( 19   4), 20.103% complete (156 of 776)
        working on shell pair ( 29   2), 30.155% complete (234 of 776)
        working on shell pair ( 39   0), 40.206% complete (312 of 776)
        working on shell pair ( 48   6), 50.258% complete (390 of 776)
        working on shell pair ( 58   4), 60.309% complete (468 of 776)
        working on shell pair ( 68   2), 70.361% complete (546 of 776)
        working on shell pair ( 78   0), 80.412% complete (624 of 776)
        working on shell pair ( 87   6), 90.464% complete (702 of 776)
      End of loop over shells
      Begin fourth q.t.
      End of fourth q.t.
    Exited (lfm|kA) integrals evaluator (transform type ikjy)
    Detecting non-totally-symmetric integrals ... none
    Computing intermediates on 1 processors
    Entered (kp|lfq) integrals evaluator (transform type ikjy)
      Memory available per node:      10000000 Bytes
      Static memory used per node:    2730456 Bytes
      Total memory used per node:     2974072 Bytes
      Memory required for one pass:   2974072 Bytes
      Minimum memory required:        2795224 Bytes
      Number of passes:               1
      Batch size:                     4
      Beginning pass 1
      Begin loop over shells (ints, 1+2+3 q.t.)
        working on shell pair (  0   0),  0.000% complete (0 of 776)
        working on shell pair (  0  78), 10.052% complete (78 of 776)
        working on shell pair (  1  59), 20.103% complete (156 of 776)
        working on shell pair (  2  40), 30.155% complete (234 of 776)
        working on shell pair (  3  21), 40.206% complete (312 of 776)
        working on shell pair (  4   2), 50.258% complete (390 of 776)
        working on shell pair (  4  80), 60.309% complete (468 of 776)
        working on shell pair (  5  61), 70.361% complete (546 of 776)
        working on shell pair (  6  42), 80.412% complete (624 of 776)
        working on shell pair (  7  23), 90.464% complete (702 of 776)
      End of loop over shells
      Begin fourth q.t.
      End of fourth q.t.
    Exited (kp|lfq) integrals evaluator (transform type ikjy)
    Detecting non-totally-symmetric integrals ... none
  Exited B(GBC2) intermediate evaluator

  Singlet MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.007607618   -0.003825571   -0.011433189
      2       1     -0.008531603   -0.008410886   -0.016942489
      2       2     -0.018168074   -0.006951237   -0.025119311
      3       1     -0.008531603   -0.008410886   -0.016942489
      3       2     -0.011353110   -0.003999586   -0.015352696
      3       3     -0.018168074   -0.006951237   -0.025119311
      4       1     -0.008531603   -0.008410886   -0.016942489
      4       2     -0.011353110   -0.003999586   -0.015352696
      4       3     -0.011353110   -0.003999586   -0.015352696
      4       4     -0.018168074   -0.006951237   -0.025119311

  Triplet MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.005219294   -0.001987275   -0.007206569
      3       1     -0.005219294   -0.001987275   -0.007206569
      3       2     -0.023149882   -0.004518502   -0.027668384
      4       1     -0.005219294   -0.001987275   -0.007206569
      4       2     -0.023149882   -0.004518502   -0.027668384
      4       3     -0.023149882   -0.004518502   -0.027668384

  Singlet MP2 correlation energy [au]:            -0.121765980140
  Triplet MP2 correlation energy [au]:            -0.085107528406
  Singlet (MP2)-R12/ A correlation energy [au]:   -0.061910698006
  Triplet (MP2)-R12/ A correlation energy [au]:   -0.019517329470
  Singlet MP2-R12/ A correlation energy [au]:     -0.183676678146
  Triplet MP2-R12/ A correlation energy [au]:     -0.104624857875

  RHF energy [au]:                           -128.496349730541
  MP2 correlation energy [au]:                 -0.206873508546
  (MBPT2)-R12/ A correlation energy [au]:      -0.081428027475
  MBPT2-R12/ A correlation energy [au]:        -0.288301536021
  MBPT2-R12/ A energy [au]:                  -128.784651266562


  Singlet MBPT2-R12/A' pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.007607618   -0.003700764   -0.011308382
      2       1     -0.008531603   -0.008457627   -0.016989230
      2       2     -0.018168074   -0.007209996   -0.025378070
      3       1     -0.008531603   -0.008457627   -0.016989230
      3       2     -0.011353110   -0.004042553   -0.015395663
      3       3     -0.018168074   -0.007209996   -0.025378070
      4       1     -0.008531603   -0.008457627   -0.016989230
      4       2     -0.011353110   -0.004042553   -0.015395663
      4       3     -0.011353110   -0.004042553   -0.015395663
      4       4     -0.018168074   -0.007209996   -0.025378070

  Triplet MBPT2-R12/A' pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.005219294   -0.002000997   -0.007220291
      3       1     -0.005219294   -0.002000997   -0.007220291
      3       2     -0.023149882   -0.004570937   -0.027720820
      4       1     -0.005219294   -0.002000997   -0.007220291
      4       2     -0.023149882   -0.004570937   -0.027720820
      4       3     -0.023149882   -0.004570937   -0.027720820

  Singlet MP2 correlation energy [au]:            -0.121765980140
  Triplet MP2 correlation energy [au]:            -0.085107528406
  Singlet (MP2)-R12/A' correlation energy [au]:   -0.062831292196
  Triplet (MP2)-R12/A' correlation energy [au]:   -0.019715802766
  Singlet MP2-R12/A' correlation energy [au]:     -0.184597272336
  Triplet MP2-R12/A' correlation energy [au]:     -0.104823331172

  RHF energy [au]:                           -128.496349730541
  MP2 correlation energy [au]:                 -0.206873508546
  (MBPT2)-R12/A' correlation energy [au]:      -0.082547094963
  MBPT2-R12/A' correlation energy [au]:        -0.289420603509
  MBPT2-R12/A' energy [au]:                  -128.785770334049

Value of the MolecularEnergy: -128.7857703340

  MBPT2_R12:
    GBC assumed: false
    EBC assumed: false
    ABS method variant: CABS+ (Valeev using the union of OBS and ABS for RI)
    Standard Approximation: A'
    Spin-adapted algorithm: true
    How to Store Transformed Integrals: posix

    Transformed Integrals file suffix: ./methods_mp2r12ap_nogebc.r12ints

    Auxiliary Basis Set (ABS):
      GaussianBasisSet:
        nbasis = 299
        nshell = 89
        nprim  = 89
        name = "K32s15f"

     Virtuals Basis Set (VBS):
      GaussianBasisSet:
        nbasis = 23
        nshell = 8
        nprim  = 17
        name = "aug-cc-pVDZ"

    MBPT2:
      Function Parameters:
        value_accuracy    = 4.203565e-08 (1.000000e-06) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: Ne
        molecule: (
          symmetry = d2h
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1    Ne [    0.0000000000     0.0000000000     0.0000000000]
          }
        )
        Atomic Masses:
           19.99244

      Electronic basis:
        GaussianBasisSet:
          nbasis = 23
          nshell = 8
          nprim  = 17
          name = "aug-cc-pVDZ"
      Reference Wavefunction:
        Function Parameters:
          value_accuracy    = 4.203565e-10 (1.000000e-08) (computed)
          gradient_accuracy = 0.000000e+00 (1.000000e-06)
          hessian_accuracy  = 0.000000e+00 (1.000000e-04)

        Molecule:
          Molecular formula: Ne
          molecule: (
            symmetry = d2h
            unit = "angstrom"
            {  n atoms                        geometry                     }={
               1    Ne [    0.0000000000     0.0000000000     0.0000000000]
            }
          )
          Atomic Masses:
             19.99244

        Electronic basis:
          GaussianBasisSet:
            nbasis = 23
            nshell = 8
            nprim  = 17
            name = "aug-cc-pVDZ"
        SCF Parameters:
          maxiter = 40
          density_reset_frequency = 10
          level_shift = 0.000000

        CLSCF Parameters:
          charge = 0
          ndocc = 5
          docc = [ 2 0 0 0 0 1 1 1 ]


                                        CPU   Wall
mpqc:                                772.37 814.23
  calc:                              772.05 813.91
    mp2-r12/a energy:                772.05 813.91
      A intermediate:                 42.32  46.55
        MO ints retrieve:              0.00   0.00
        coulomb:                      13.83  14.77
          MO ints retrieve:            0.00   0.00
          tbint_tform_ijxy (mn|xy):   13.77  14.61
            mp2-r12/a passes:         13.43  14.22
              3. q.t.:                 0.16   0.16
              4. q.t.:                 0.00   0.05
              MO ints store:           0.02   0.01
              ints+1qt+2qt:           13.23  13.97
        exchange:                     14.29  15.16
          MO ints retrieve:            0.00   0.00
          tbint_tform_ikjy (mx|ny):   14.22  15.00
            mp2-r12/a passes:         14.21  14.99
              4. q.t.:                 0.01   0.01
              MO ints store:           0.01   0.01
              ints+1qt+2qt+3qt:       14.15  14.93
        tbint_tform_ikjy (ia|jB_f):   14.01  16.41
          mp2-r12/a passes:           13.96  16.36
            4. q.t.:                   0.01   0.01
            MO ints store:             0.01   0.00
            ints+1qt+2qt+3qt:         13.94  16.34
      B(GBC1) intermediate:          312.17 328.24
        MO ints retrieve:              0.00   0.01
        coulomb:                      13.87  14.75
          MO ints retrieve:            0.00   0.00
          tbint_tform_ijxy (mn|xy):   13.84  14.64
            mp2-r12/a passes:         13.47  14.24
              3. q.t.:                 0.15   0.16
              4. q.t.:                 0.00   0.00
              MO ints store:           0.00   0.00
              ints+1qt+2qt:           13.30  14.06
        exchange:                     14.03  15.04
          MO ints retrieve:            0.00   0.00
          tbint_tform_ikjy (mx|ny):   14.02  14.93
            mp2-r12/a passes:         14.01  14.92
              4. q.t.:                 0.00   0.00
              MO ints store:           0.00   0.00
              ints+1qt+2qt+3qt:       14.00  14.90
        tbint_tform_ikjy (iMf|jA):   256.91 269.05
          mp2-r12/a passes:          256.57 268.68
            4. q.t.:                   0.07   0.08
            MO ints store:             0.01   0.00
            ints+1qt+2qt+3qt:        256.48 268.58
        tbint_tform_ikjy (iMf|ja):    13.23  14.03
          mp2-r12/a passes:           13.21  14.01
            4. q.t.:                   0.00   0.00
            MO ints store:             0.00   0.00
            ints+1qt+2qt+3qt:         13.21  14.01
        tbint_tform_ikjy (im|jA):     13.92  14.67
          mp2-r12/a passes:           13.54  14.27
            4. q.t.:                   0.07   0.08
            MO ints store:             0.00   0.00
            ints+1qt+2qt+3qt:         13.46  14.17
      B(GBC2) intermediate:          386.58 405.12
        MO ints retrieve:              0.02   0.01
        coulomb:                      13.68  14.69
          MO ints retrieve:            0.00   0.00
          tbint_tform_ijxy (mn|xy):   13.67  14.59
            mp2-r12/a passes:         13.30  14.22
              3. q.t.:                 0.15   0.20
              4. q.t.:                 0.00   0.00
              MO ints store:           0.00   0.00
              ints+1qt+2qt:           13.14  14.00
        exchange:                     14.14  15.08
          MO ints retrieve:            0.00   0.00
          tbint_tform_ikjy (mx|ny):   14.13  14.98
            mp2-r12/a passes:         14.12  14.97
              4. q.t.:                 0.00   0.00
              MO ints store:           0.00   0.00
              ints+1qt+2qt+3qt:       14.11  14.95
        tbint_tform_ikjy (im|jA):     13.92  14.85
          mp2-r12/a passes:           13.55  14.43
            4. q.t.:                   0.09   0.08
            MO ints store:             0.01   0.01
            ints+1qt+2qt+3qt:         13.44  14.32
        tbint_tform_ikjy (km|lfA):    76.29  79.67
          mp2-r12/a passes:           75.90  79.22
            4. q.t.:                   0.07   0.08
            MO ints store:             0.01   0.00
            ints+1qt+2qt+3qt:         75.81  79.13
        tbint_tform_ikjy (kp|lfq):    13.58  14.47
          mp2-r12/a passes:           13.56  14.42
            4. q.t.:                   0.00   0.00
            MO ints store:             0.00   0.00
            ints+1qt+2qt+3qt:         13.56  14.41
        tbint_tform_ikjy (lfm|kA):   254.23 265.25
          mp2-r12/a passes:          253.88 264.87
            4. q.t.:                   0.07   0.07
            MO ints store:             0.01   0.00
            ints+1qt+2qt+3qt:        253.78 264.78
      R intermediate:                  0.00   0.01
        MO ints retrieve:              0.00   0.00
      mp2 t2 amplitudes:               0.01   0.02
        MO ints retrieve:              0.00   0.00
      mp2-r12/a pair energies:         0.01   0.01
      mp2-r12/a' pair energies:        0.80   0.88
      mp2-r12a intermeds:             15.59  16.71
        intermediates:                 0.08   0.09
          MO ints contraction:         0.06   0.05
          MO ints retrieve:            0.00   0.01
        tbint_tform_ikjy (ik|jy):     14.56  15.40
          mp2-r12/a passes:           14.20  14.98
            4. q.t.:                   0.15   0.16
            MO ints store:             0.01   0.01
            ints+1qt+2qt+3qt:         14.02  14.79
        tbint_tform_ikjy (ip|jq):      0.92   1.07
          mp2-r12/a passes:            0.92   1.06
            4. q.t.:                   0.00   0.00
            MO ints store:             0.00   0.00
            ints+1qt+2qt+3qt:          0.92   1.05
      vector:                          2.90   2.99
        density:                       0.01   0.01
        evals:                         0.03   0.02
        extrap:                        0.03   0.05
        fock:                          2.77   2.85
          accum:                       0.00   0.00
          ao_gmat:                     2.19   2.29
            start thread:              2.19   2.29
            stop thread:               0.00   0.00
          init pmax:                   0.00   0.00
          local data:                  0.01   0.01
          setup:                       0.26   0.25
          sum:                         0.00   0.00
          symm:                        0.29   0.26
  input:                               0.32   0.32

  End Time: Tue Aug  2 14:26:02 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_mp2r12ap_nogebc.qci0000644001335200001440000000003510250460750023775 0ustar  cljanssusersmethod: generic
gradient: no
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_osshf.in0000644001335200001440000000122310250460750022070 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C [  0.000   0.000  -0.100]
     H [  0.000   0.857   0.596]
     H [  0.000  -0.857   0.596]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_osshf.out0000644001335200001440000001426510250460750022303 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:06:48 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      OSSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  OSSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.0584204789 delta = 5.64824e-01
      iter     2 energy =  -38.2864078942 delta = 1.34045e-01
      iter     3 energy =  -38.3033096719 delta = 4.41802e-02
      iter     4 energy =  -38.3054052273 delta = 2.38301e-02
      iter     5 energy =  -38.3056263274 delta = 4.79339e-03
      iter     6 energy =  -38.3056568097 delta = 1.32520e-03
      iter     7 energy =  -38.3056579824 delta = 5.29435e-04
      iter     8 energy =  -38.3056580300 delta = 7.26322e-05
      iter     9 energy =  -38.3056580347 delta = 2.56425e-05
      iter    10 energy =  -38.3056580353 delta = 8.62734e-06
      iter    11 energy =  -38.3056580353 delta = 3.01700e-06
      iter    12 energy =  -38.3056580354 delta = 1.04039e-06

      HOMO is     1  B1 =   0.009164
      LUMO is     2  B2 =   0.707125

      total scf energy =  -38.3056580354

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 7.99575

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = methods_osshf
    restart_file  = methods_osshf.ckpt
    restart       = yes
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    6.0605491858

  iter     1 energy =  -38.7265034043 delta = 7.28275e-02
  iter     2 energy =  -38.8262839537 delta = 1.98297e-02
  iter     3 energy =  -38.8324722237 delta = 4.18117e-03
  iter     4 energy =  -38.8336054019 delta = 1.81921e-03
  iter     5 energy =  -38.8338483664 delta = 9.31743e-04
  iter     6 energy =  -38.8338919529 delta = 5.26658e-04
  iter     7 energy =  -38.8338937209 delta = 1.18804e-04
  iter     8 energy =  -38.8338938534 delta = 2.74516e-05
  iter     9 energy =  -38.8338938813 delta = 1.43484e-05
  iter    10 energy =  -38.8338938847 delta = 5.20636e-06
  iter    11 energy =  -38.8338938851 delta = 2.06771e-06
  iter    12 energy =  -38.8338938851 delta = 5.57785e-07
  iter    13 energy =  -38.8338938851 delta = 2.22007e-07
  iter    14 energy =  -38.8338938851 delta = 6.15597e-08
  iter    15 energy =  -38.8338938851 delta = 1.76014e-08

  HOMO is     1  B1 =  -0.115205
  LUMO is     4  A1 =   0.168987

  total scf energy =  -38.8338938851

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.0833007931
       2   H  -0.0000000000  -0.0185916976   0.0416503966
       3   H  -0.0000000000   0.0185916976   0.0416503966

  Value of the MolecularEnergy:  -38.8338938851


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3   -0.0833007931
      4   -0.0000000000
      5   -0.0185916976
      6    0.0416503966
      7   -0.0000000000
      8    0.0185916976
      9    0.0416503966

  Function Parameters:
    value_accuracy    = 4.796276e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.796276e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8570000000     0.5960000000]
         3     H [   -0.0000000000    -0.8570000000     0.5960000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

  GaussianBasisSet:
    nbasis = 30
    nshell = 13
    nprim  = 24
    name = "6-311G**"
  SCF Parameters:
    maxiter = 200
    density_reset_frequency = 10
    level_shift = 0.250000

  OSSSCF Parameters:
    ndocc = 3
    docc = [ 2 0 0 1 ]
    socc = [ 1 0 1 0 ]

                               CPU Wall
mpqc:                         1.26 1.27
  calc:                       0.96 0.96
    compute gradient:         0.28 0.28
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.01 0.01
      two electron gradient:  0.24 0.24
    vector:                   0.68 0.68
      density:                0.00 0.01
      evals:                  0.03 0.02
      extrap:                 0.02 0.04
      fock:                   0.58 0.58
        start thread:         0.16 0.16
        stop thread:          0.02 0.02
  input:                      0.30 0.31
    vector:                   0.13 0.14
      density:                0.01 0.01
      evals:                  0.02 0.01
      extrap:                 0.03 0.02
      fock:                   0.07 0.09
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sat Apr  6 14:06:49 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_osshf.qci0000644001335200001440000000003610250460750022237 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_qmmm1.in0000644001335200001440000000177110261351134022003 0ustar  cljanssusers% -*- KeyVal -*-

molecule: (
  symmetry = C1
  angstroms = no
  charge = [ 0.1 0.1 0.1 0.1 ]
  include_q  = 0 % set to 0 for QM/MM
  include_qq = 0 % set to 0 for QM/MM
  { atoms geometry } = {
    Q     [     0.0            0.0            2.0        ]
    Q     [     0.0            0.0           -2.0        ]
    Q     [     4.0            0.0            0.0        ]
    Q     [    -4.0            0.0            0.0        ]
    O     [     0.0000     0.0000     0.7450 ]
    H     [     1.4000     0.0000    -0.4000 ]
    H     [    -1.4000     0.0000    -0.4000 ]
  }
)

basis: (
  name = "3-21G*"
  molecule = $:molecule
)

mpqc: (
  checkpoint = no
  savestate = no
  do_energy = yes
  do_gradient = yes
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_qmmm1.out0000644001335200001440000002010510261351134022174 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-debug

  Machine:    i686-pc-linux-gnu
  User:       cljanss@brio
  Start Time: Fri Jul  1 08:26:36 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /usr/local/mpqc/2.3.0-debug/share/atominfo.kv.
  Reading file /usr/local/mpqc/2.3.0-debug/share/basis/3-21gS.kv.
      Reading file /usr/local/mpqc/2.3.0-debug/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 13

  Molecular formula Q4H2O

  MPQC options:
    matrixkit     = 
    filename      = methods_qmmm1
    restart_file  = methods_qmmm1.ckpt
    restart       = yes
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =   10.8049215687

  integral intermediate storage = 15596 bytes
  integral cache = 15982948 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =   10.8049215687

      integral intermediate storage = 15554 bytes
      integral cache = 15983998 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             7
      Maximum orthogonalization residual = 1.94213
      Minimum orthogonalization residual = 0.341928
                       733 integrals
      iter     1 energy =  -74.6206362734 delta = 7.47637e-01
                       733 integrals
      iter     2 energy =  -74.9220714834 delta = 2.28568e-01
                       733 integrals
      iter     3 energy =  -74.9397073611 delta = 6.30994e-02
                       733 integrals
      iter     4 energy =  -74.9404208093 delta = 1.56301e-02
                       733 integrals
      iter     5 energy =  -74.9404490606 delta = 2.91483e-03
                       733 integrals
      iter     6 energy =  -74.9404493654 delta = 2.98068e-04
                       733 integrals
      iter     7 energy =  -74.9404493655 delta = 6.38648e-06

      HOMO is     5   A =  -0.532606
      LUMO is     6   A =   0.470091

      total scf energy =  -74.9404493655

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            13
        Maximum orthogonalization residual = 3.19722
        Minimum orthogonalization residual = 0.106926
        The number of electrons in the projected density = 9.9536

                  5776 integrals
  iter     1 energy =  -75.4601504449 delta = 3.14715e-01
                  5776 integrals
  iter     2 energy =  -75.5400681024 delta = 4.32407e-02
                  5776 integrals
  iter     3 energy =  -75.5486484872 delta = 1.35926e-02
                  5776 integrals
  iter     4 energy =  -75.5499771725 delta = 4.26337e-03
                  5776 integrals
  iter     5 energy =  -75.5501133208 delta = 2.21921e-03
                  5776 integrals
  iter     6 energy =  -75.5501140959 delta = 1.71511e-04
                  5776 integrals
  iter     7 energy =  -75.5501141222 delta = 3.08898e-05
                  5776 integrals
  iter     8 energy =  -75.5501141251 delta = 1.19079e-05
                  5776 integrals
  iter     9 energy =  -75.5501141252 delta = 1.87714e-06
                  5776 integrals
  iter    10 energy =  -75.5501141252 delta = 5.29585e-07
                  5776 integrals
  iter    11 energy =  -75.5501141252 delta = 2.14644e-08

  HOMO is     5   A =  -0.616444
  LUMO is     6   A =   0.133460

  total scf energy =  -75.5501141252

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   Q  -0.0000000000  -0.0000000000  -0.1282986695
       2   Q  -0.0000000000   0.0000000000   0.0066086645
       3   Q  -0.0027957319  -0.0000000000  -0.0019245944
       4   Q   0.0027957319  -0.0000000000  -0.0019245944
       5   O   0.0000000000   0.0000000000   0.1471443088
       6   H  -0.0221914373   0.0000000000  -0.0108025575
       7   H   0.0221914373  -0.0000000000  -0.0108025575

  Value of the MolecularEnergy:  -75.5501141252


  Gradient of the MolecularEnergy:
      1   -0.0000000000
      2   -0.0000000000
      3   -0.1282986695
      4   -0.0000000000
      5    0.0000000000
      6    0.0066086645
      7   -0.0027957319
      8   -0.0000000000
      9   -0.0019245944
     10    0.0027957319
     11   -0.0000000000
     12   -0.0019245944
     13    0.0000000000
     14    0.0000000000
     15    0.1471443088
     16   -0.0221914373
     17    0.0000000000
     18   -0.0108025575
     19    0.0221914373
     20   -0.0000000000
     21   -0.0108025575

  Function Parameters:
    value_accuracy    = 7.434933e-10 (1.000000e-08) (computed)
    gradient_accuracy = 7.434933e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Q4H2O
    molecule: (
      symmetry = c1
      {  n atoms            charge                        geometry                     }={
         1     Q 0.100000000000000 [    0.0000000000     0.0000000000     2.0000000000]
         2     Q 0.100000000000000 [    0.0000000000     0.0000000000    -2.0000000000]
         3     Q 0.100000000000000 [    4.0000000000     0.0000000000     0.0000000000]
         4     Q 0.100000000000000 [   -4.0000000000     0.0000000000     0.0000000000]
         5     O 8.000000000000000 [    0.0000000000     0.0000000000     0.7450000000]
         6     H 1.000000000000000 [    1.4000000000     0.0000000000    -0.4000000000]
         7     H 1.000000000000000 [   -1.4000000000     0.0000000000    -0.4000000000]
      }
    )
    Atomic Masses:
        0.00000    0.00000    0.00000    0.00000   15.99491
        1.00783    1.00783

  Electronic basis:
    GaussianBasisSet:
      nbasis = 13
      nshell = 7
      nprim  = 12
      name = "3-21G*"
  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 5 ]

                               CPU Wall
mpqc:                         0.21 0.21
  calc:                       0.13 0.13
    compute gradient:         0.04 0.04
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.03 0.03
        contribution:         0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.09 0.09
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.04 0.04
        accum:                0.00 0.00
        ao_gmat:              0.03 0.03
          start thread:       0.03 0.03
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
      vector:                 0.03 0.03
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.01 0.00
        fock:                 0.01 0.01
          accum:              0.00 0.00
          ao_gmat:            0.01 0.01
            start thread:     0.01 0.01
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.08 0.08

  End Time: Fri Jul  1 08:26:36 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_qmmm1.qci0000644001335200001440000000003610261351134022142 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_qmmm2.in0000644001335200001440000000177110261351134022004 0ustar  cljanssusers% -*- KeyVal -*-

molecule: (
  symmetry = C1
  angstroms = no
  charge = [ 0.1 0.1 0.1 0.1 ]
  include_q  = 0 % set to 0 for QM/MM
  include_qq = 1 % set to 0 for QM/MM
  { atoms geometry } = {
    Q     [     0.0            0.0            2.0        ]
    Q     [     0.0            0.0           -2.0        ]
    Q     [     4.0            0.0            0.0        ]
    Q     [    -4.0            0.0            0.0        ]
    O     [     0.0000     0.0000     0.7450 ]
    H     [     1.4000     0.0000    -0.4000 ]
    H     [    -1.4000     0.0000    -0.4000 ]
  }
)

basis: (
  name = "3-21G*"
  molecule = $:molecule
)

mpqc: (
  checkpoint = no
  savestate = no
  do_energy = yes
  do_gradient = yes
  mole: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 16000000
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_qmmm2.out0000644001335200001440000002010510261351135022176 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-debug

  Machine:    i686-pc-linux-gnu
  User:       cljanss@brio
  Start Time: Fri Jul  1 08:26:42 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /usr/local/mpqc/2.3.0-debug/share/atominfo.kv.
  Reading file /usr/local/mpqc/2.3.0-debug/share/basis/3-21gS.kv.
      Reading file /usr/local/mpqc/2.3.0-debug/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 13

  Molecular formula Q4H2O

  MPQC options:
    matrixkit     = 
    filename      = methods_qmmm2
    restart_file  = methods_qmmm2.ckpt
    restart       = yes
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =   10.8176158406

  integral intermediate storage = 15596 bytes
  integral cache = 15982948 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =   10.8176158406

      integral intermediate storage = 15554 bytes
      integral cache = 15983998 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             7
      Maximum orthogonalization residual = 1.94213
      Minimum orthogonalization residual = 0.341928
                       733 integrals
      iter     1 energy =  -74.6079420015 delta = 7.47637e-01
                       733 integrals
      iter     2 energy =  -74.9093772114 delta = 2.28568e-01
                       733 integrals
      iter     3 energy =  -74.9270130892 delta = 6.30994e-02
                       733 integrals
      iter     4 energy =  -74.9277265373 delta = 1.56301e-02
                       733 integrals
      iter     5 energy =  -74.9277547887 delta = 2.91483e-03
                       733 integrals
      iter     6 energy =  -74.9277550935 delta = 2.98068e-04
                       733 integrals
      iter     7 energy =  -74.9277550936 delta = 6.38648e-06

      HOMO is     5   A =  -0.532606
      LUMO is     6   A =   0.470091

      total scf energy =  -74.9277550936

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            13
        Maximum orthogonalization residual = 3.19722
        Minimum orthogonalization residual = 0.106926
        The number of electrons in the projected density = 9.9536

                  5776 integrals
  iter     1 energy =  -75.4474561730 delta = 3.14715e-01
                  5776 integrals
  iter     2 energy =  -75.5273738305 delta = 4.32407e-02
                  5776 integrals
  iter     3 energy =  -75.5359542152 delta = 1.35926e-02
                  5776 integrals
  iter     4 energy =  -75.5372829005 delta = 4.26337e-03
                  5776 integrals
  iter     5 energy =  -75.5374190489 delta = 2.21921e-03
                  5776 integrals
  iter     6 energy =  -75.5374198240 delta = 1.71511e-04
                  5776 integrals
  iter     7 energy =  -75.5374198503 delta = 3.08898e-05
                  5776 integrals
  iter     8 energy =  -75.5374198532 delta = 1.19079e-05
                  5776 integrals
  iter     9 energy =  -75.5374198533 delta = 1.87714e-06
                  5776 integrals
  iter    10 energy =  -75.5374198533 delta = 5.29585e-07
                  5776 integrals
  iter    11 energy =  -75.5374198533 delta = 2.14644e-08

  HOMO is     5   A =  -0.616444
  LUMO is     6   A =   0.133460

  total scf energy =  -75.5374198533

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   Q  -0.0000000000  -0.0000000000  -0.1293708831
       2   Q  -0.0000000000   0.0000000000   0.0076808781
       3   Q  -0.0038464091  -0.0000000000  -0.0019245944
       4   Q   0.0038464091  -0.0000000000  -0.0019245944
       5   O   0.0000000000   0.0000000000   0.1471443088
       6   H  -0.0221914373   0.0000000000  -0.0108025575
       7   H   0.0221914373  -0.0000000000  -0.0108025575

  Value of the MolecularEnergy:  -75.5374198533


  Gradient of the MolecularEnergy:
      1   -0.0000000000
      2   -0.0000000000
      3   -0.1293708831
      4   -0.0000000000
      5    0.0000000000
      6    0.0076808781
      7   -0.0038464091
      8   -0.0000000000
      9   -0.0019245944
     10    0.0038464091
     11   -0.0000000000
     12   -0.0019245944
     13    0.0000000000
     14    0.0000000000
     15    0.1471443088
     16   -0.0221914373
     17    0.0000000000
     18   -0.0108025575
     19    0.0221914373
     20   -0.0000000000
     21   -0.0108025575

  Function Parameters:
    value_accuracy    = 7.434933e-10 (1.000000e-08) (computed)
    gradient_accuracy = 7.434933e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Q4H2O
    molecule: (
      symmetry = c1
      {  n atoms            charge                        geometry                     }={
         1     Q 0.100000000000000 [    0.0000000000     0.0000000000     2.0000000000]
         2     Q 0.100000000000000 [    0.0000000000     0.0000000000    -2.0000000000]
         3     Q 0.100000000000000 [    4.0000000000     0.0000000000     0.0000000000]
         4     Q 0.100000000000000 [   -4.0000000000     0.0000000000     0.0000000000]
         5     O 8.000000000000000 [    0.0000000000     0.0000000000     0.7450000000]
         6     H 1.000000000000000 [    1.4000000000     0.0000000000    -0.4000000000]
         7     H 1.000000000000000 [   -1.4000000000     0.0000000000    -0.4000000000]
      }
    )
    Atomic Masses:
        0.00000    0.00000    0.00000    0.00000   15.99491
        1.00783    1.00783

  Electronic basis:
    GaussianBasisSet:
      nbasis = 13
      nshell = 7
      nprim  = 12
      name = "3-21G*"
  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 5 ]

                               CPU Wall
mpqc:                         0.21 0.21
  calc:                       0.13 0.13
    compute gradient:         0.04 0.04
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.03 0.03
        contribution:         0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.09 0.09
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   0.04 0.04
        accum:                0.00 0.00
        ao_gmat:              0.03 0.03
          start thread:       0.03 0.03
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
      vector:                 0.03 0.03
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.01 0.01
          accum:              0.00 0.00
          ao_gmat:            0.01 0.01
            start thread:     0.01 0.01
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.08 0.08

  End Time: Fri Jul  1 08:26:42 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_qmmm2.qci0000644001335200001440000000003610261351135022144 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_tchf.in0000644001335200001440000000122210250460750021671 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C [  0.000   0.000  -0.100]
     H [  0.000   0.857   0.596]
     H [  0.000  -0.857   0.596]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_tchf.out0000644001335200001440000001736310250460750022107 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:06:49 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      OSSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  TCSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.0584204789 delta = 5.64824e-01
      iter     2 energy =  -38.2864078942 delta = 1.34045e-01
      iter     3 energy =  -38.3033096719 delta = 4.41802e-02
      iter     4 energy =  -38.3054052273 delta = 2.38301e-02
      iter     5 energy =  -38.3056263274 delta = 4.79339e-03
      iter     6 energy =  -38.3056568097 delta = 1.32520e-03
      iter     7 energy =  -38.3056579824 delta = 5.29435e-04
      iter     8 energy =  -38.3056580300 delta = 7.26322e-05
      iter     9 energy =  -38.3056580347 delta = 2.56425e-05
      iter    10 energy =  -38.3056580353 delta = 8.62734e-06
      iter    11 energy =  -38.3056580353 delta = 3.01700e-06
      iter    12 energy =  -38.3056580354 delta = 1.04039e-06

      HOMO is     1  B1 =   0.009164
      LUMO is     2  B2 =   0.707125

      total scf energy =  -38.3056580354

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 7.99575

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = methods_tchf
    restart_file  = methods_tchf.ckpt
    restart       = yes
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    6.0605491858

  c1 =  0.9713976 c2 = -0.2374589
  iter     1 energy =  -38.8008019222 delta = 9.43113e-02
  c1 =  0.9684479 c2 = -0.2492162
  iter     2 energy =  -38.8939617264 delta = 2.72469e-02
  c1 =  0.9692361 c2 = -0.2461328
  iter     3 energy =  -38.9047539454 delta = 8.34143e-03
  c1 =  0.9722365 c2 = -0.2340002
  iter     4 energy =  -38.9073464065 delta = 3.37465e-03
  c1 =  0.9749404 c2 = -0.2224663
  iter     5 energy =  -38.9082105024 delta = 2.35499e-03
  c1 =  0.9780212 c2 = -0.2085057
  iter     6 energy =  -38.9086583500 delta = 3.57669e-03
  c1 =  0.9796322 c2 = -0.2008001
  iter     7 energy =  -38.9087325401 delta = 2.24701e-03
  c1 =  0.9799707 c2 = -0.1991419
  iter     8 energy =  -38.9087536224 delta = 7.01807e-04
  c1 =  0.9800118 c2 = -0.1989395
  iter     9 energy =  -38.9087645324 delta = 3.90797e-04
  c1 =  0.9800802 c2 = -0.1986021
  iter    10 energy =  -38.9087661040 delta = 1.62230e-04
  c1 =  0.9801240 c2 = -0.1983861
  iter    11 energy =  -38.9087664421 delta = 7.96860e-05
  c1 =  0.9801539 c2 = -0.1982382
  iter    12 energy =  -38.9087665342 delta = 5.10270e-05
  c1 =  0.9801682 c2 = -0.1981676
  iter    13 energy =  -38.9087665616 delta = 2.61496e-05
  c1 =  0.9801764 c2 = -0.1981266
  iter    14 energy =  -38.9087665707 delta = 1.42706e-05
  c1 =  0.9801811 c2 = -0.1981034
  iter    15 energy =  -38.9087665737 delta = 7.70557e-06
  c1 =  0.9801837 c2 = -0.1980907
  iter    16 energy =  -38.9087665747 delta = 4.38179e-06
  c1 =  0.9801850 c2 = -0.1980840
  iter    17 energy =  -38.9087665750 delta = 2.40044e-06
  c1 =  0.9801857 c2 = -0.1980809
  iter    18 energy =  -38.9087665751 delta = 1.28276e-06
  c1 =  0.9801860 c2 = -0.1980792
  iter    19 energy =  -38.9087665751 delta = 6.41461e-07
  c1 =  0.9801862 c2 = -0.1980782
  iter    20 energy =  -38.9087665751 delta = 3.42612e-07
  c1 =  0.9801863 c2 = -0.1980776
  iter    21 energy =  -38.9087665751 delta = 2.00399e-07
  c1 =  0.9801864 c2 = -0.1980772
  iter    22 energy =  -38.9087665751 delta = 1.20766e-07
  c1 =  0.9801865 c2 = -0.1980770
  iter    23 energy =  -38.9087665751 delta = 6.58901e-08
  c1 =  0.9801865 c2 = -0.1980769
  iter    24 energy =  -38.9087665751 delta = 3.88376e-08
  c1 =  0.9801865 c2 = -0.1980768
  iter    25 energy =  -38.9087665751 delta = 2.31885e-08
  c1 =  0.9801865 c2 = -0.1980768
  iter    26 energy =  -38.9087665751 delta = 1.36313e-08

  HOMO is     1  B1 =   0.191470
  LUMO is     4  A1 =   0.164297

  total scf energy =  -38.9087665751

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0028924782
       2   H  -0.0000000000   0.0006732439   0.0014462391
       3   H  -0.0000000000  -0.0006732439   0.0014462391

  Value of the MolecularEnergy:  -38.9087665751


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2   -0.0000000000
      3   -0.0028924782
      4   -0.0000000000
      5    0.0006732439
      6    0.0014462391
      7   -0.0000000000
      8   -0.0006732439
      9    0.0014462391

  Function Parameters:
    value_accuracy    = 8.191379e-09 (1.000000e-08) (computed)
    gradient_accuracy = 8.191379e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8570000000     0.5960000000]
         3     H [   -0.0000000000    -0.8570000000     0.5960000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

  GaussianBasisSet:
    nbasis = 30
    nshell = 13
    nprim  = 24
    name = "6-311G**"
  SCF Parameters:
    maxiter = 200
    density_reset_frequency = 10
    level_shift = 0.250000

  TCSCF Parameters:
    ndocc = 3
    occa = 1.921531
    occb = 0.078469
    ci1 =  0.980187
    ci2 = -0.198077
    docc = [ 2 0 0 1 ]
    socc = [ 1 0 1 0 ]

                               CPU Wall
mpqc:                         1.87 1.91
  calc:                       1.54 1.60
    compute gradient:         0.28 0.29
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.01 0.01
      two electron gradient:  0.24 0.24
    vector:                   1.26 1.31
      density:                0.03 0.03
      evals:                  0.03 0.05
      extrap:                 0.09 0.08
      fock:                   1.07 1.11
        start thread:         0.26 0.26
        stop thread:          0.00 0.03
  input:                      0.32 0.31
    vector:                   0.14 0.14
      density:                0.00 0.01
      evals:                  0.01 0.01
      extrap:                 0.02 0.02
      fock:                   0.10 0.09
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sat Apr  6 14:06:51 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_tchf.qci0000644001335200001440000000003610250460750022041 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_uhf.in0000644001335200001440000000127310250460750021535 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C [  0.000   0.000  -0.100]
     H [  0.000   0.857   0.596]
     H [  0.000  -0.857   0.596]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    multiplicity = 3
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      multiplicity = 3
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_uhf.out0000644001335200001440000001501510250460750021735 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:06:51 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      exact = 2.000000
            = 2.004930

      total scf energy =  -38.4210326652

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 4.99687

      Projecting the guess density.

        The number of electrons in the guess density = 3
        The number of electrons in the projected density = 2.99893

  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = methods_uhf
    restart_file  = methods_uhf.ckpt
    restart       = yes
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    6.0605491858

  iter     1 energy =  -38.8416449102 delta = 7.15245e-02
  iter     2 energy =  -38.9052377135 delta = 1.28891e-02
  iter     3 energy =  -38.9137984705 delta = 4.68809e-03
  iter     4 energy =  -38.9158161956 delta = 2.37386e-03
  iter     5 energy =  -38.9162523520 delta = 1.14588e-03
  iter     6 energy =  -38.9163146659 delta = 4.22393e-04
  iter     7 energy =  -38.9163259670 delta = 1.67816e-04
  iter     8 energy =  -38.9163280103 delta = 5.12865e-05
  iter     9 energy =  -38.9163284951 delta = 1.68281e-05
  iter    10 energy =  -38.9163286745 delta = 1.01725e-05
  iter    11 energy =  -38.9163286825 delta = 7.45963e-06
  iter    12 energy =  -38.9163286853 delta = 1.76114e-06
  iter    13 energy =  -38.9163286853 delta = 5.04698e-07
  iter    14 energy =  -38.9163286853 delta = 2.70289e-07
  iter    15 energy =  -38.9163286861 delta = 5.52618e-07
  iter    16 energy =  -38.9163286863 delta = 4.21174e-07
  iter    17 energy =  -38.9163286863 delta = 2.15410e-07
  iter    18 energy =  -38.9163286863 delta = 9.00776e-08
  iter    19 energy =  -38.9163286863 delta = 2.47094e-08

  exact = 2.000000
        = 2.005842

  total scf energy =  -38.9163286863

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0697591562
       2   H  -0.0000000000  -0.0108178568   0.0348795781
       3   H  -0.0000000000   0.0108178568   0.0348795781

  Value of the MolecularEnergy:  -38.9163286863


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2   -0.0000000000
      3   -0.0697591562
      4   -0.0000000000
      5   -0.0108178568
      6    0.0348795781
      7   -0.0000000000
      8    0.0108178568
      9    0.0348795781

  Function Parameters:
    value_accuracy    = 8.741260e-09 (1.000000e-08) (computed)
    gradient_accuracy = 8.741260e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8570000000     0.5960000000]
         3     H [   -0.0000000000    -0.8570000000     0.5960000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

  GaussianBasisSet:
    nbasis = 30
    nshell = 13
    nprim  = 24
    name = "6-311G**"
  SCF Parameters:
    maxiter = 100
    density_reset_frequency = 10
    level_shift = 0.250000

  UnrestrictedSCF Parameters:
    charge = 0.0000000000
    nalpha = 5
    nbeta = 3
    alpha = [ 3 0 1 1 ]
    beta  = [ 2 0 0 1 ]

                               CPU Wall
mpqc:                         1.17 1.21
  calc:                       0.87 0.93
    compute gradient:         0.22 0.25
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.01 0.01
      two electron gradient:  0.18 0.21
    vector:                   0.65 0.67
      density:                0.00 0.01
      evals:                  0.05 0.04
      extrap:                 0.06 0.05
      fock:                   0.52 0.55
        start thread:         0.19 0.19
        stop thread:          0.00 0.02
  input:                      0.29 0.28
    vector:                   0.10 0.10
      density:                0.01 0.01
      evals:                  0.01 0.01
      extrap:                 0.02 0.02
      fock:                   0.05 0.06
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sat Apr  6 14:06:53 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_uhf.qci0000644001335200001440000000003610250460750021677 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_uks_b3lyp.in0000644001335200001440000000165310250460750022670 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C [  0.000   0.000  -0.100]
     H [  0.000   0.857   0.596]
     H [  0.000  -0.857   0.596]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    multiplicity = 3
    functional: (
     coefs = [ 0.8 0.72 0.19 0.81]
     a0 = 0.2
     funcs: [
        : ()
        : ()
        : ()
        : ()
       ]
     )
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      multiplicity = 3
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_uks_b3lyp.out0000644001335200001440000002161210250460750023066 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:06:53 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      exact = 2.000000
            = 2.004930

      total scf energy =  -38.4210326652

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 4.99687

      Projecting the guess density.

        The number of electrons in the guess density = 3
        The number of electrons in the projected density = 2.99893

  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = methods_uks_b3lyp
    restart_file  = methods_uks_b3lyp.ckpt
    restart       = yes
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000032523730
  iter     1 energy =  -39.0342825082 delta = 7.15245e-02
  Total integration points = 4049
  Integrated electron density error = -0.000033254736
  iter     2 energy =  -39.1116872526 delta = 1.74804e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001143189
  iter     3 energy =  -39.1172769176 delta = 4.27224e-03
  Total integration points = 11317
  Integrated electron density error = -0.000001326305
  iter     4 energy =  -39.1180736912 delta = 1.53180e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000462955
  iter     5 energy =  -39.1182333849 delta = 5.51401e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000469189
  iter     6 energy =  -39.1182665298 delta = 2.33806e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000000939
  iter     7 energy =  -39.1182714475 delta = 8.45940e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000000933
  iter     8 energy =  -39.1182724313 delta = 3.56077e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000000964
  iter     9 energy =  -39.1182725641 delta = 1.27330e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000001007
  iter    10 energy =  -39.1182725809 delta = 4.63048e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000001029
  iter    11 energy =  -39.1182727299 delta = 1.70753e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000001040
  iter    12 energy =  -39.1182727301 delta = 5.37339e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001037
  iter    13 energy =  -39.1182727301 delta = 1.50194e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001037
  iter    14 energy =  -39.1182727301 delta = 5.43267e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000001037
  iter    15 energy =  -39.1182727301 delta = 6.15921e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000001037
  iter    16 energy =  -39.1182727301 delta = 5.82489e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000001037
  iter    17 energy =  -39.1182727301 delta = 1.37023e-08

  exact = 2.000000
        = 2.002032

  total scf energy =  -39.1182727301

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000001072
  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0570502382
       2   H  -0.0000000000  -0.0163523387   0.0285251191
       3   H  -0.0000000000   0.0163523387   0.0285251191

  Value of the MolecularEnergy:  -39.1182727301


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2   -0.0000000000
      3   -0.0570502382
      4   -0.0000000000
      5   -0.0163523387
      6    0.0285251191
      7   -0.0000000000
      8    0.0163523387
      9    0.0285251191

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 7.354270e-09 (1.000000e-08) (computed)
      gradient_accuracy = 7.354270e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.1900000000000000
          Object of type VWN3LCFunctional
        +0.8100000000000001
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         43.17 59.97
  calc:                       42.87 59.68
    compute gradient:         12.06 14.79
      nuc rep:                 0.00  0.00
      one electron gradient:   0.04  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  12.01 14.75
        grad:                 12.01 14.75
          integrate:          11.55 14.27
          two-body:            0.19  0.21
    vector:                   30.81 44.88
      density:                 0.03  0.01
      evals:                   0.02  0.03
      extrap:                  0.04  0.05
      fock:                   30.40 44.48
        integrate:            29.67 43.71
        start thread:          0.20  0.18
        stop thread:           0.00  0.02
  input:                       0.29  0.29
    vector:                    0.10  0.10
      density:                 0.01  0.01
      evals:                   0.00  0.01
      extrap:                  0.03  0.02
      fock:                    0.04  0.06
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 14:07:53 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_uks_b3lyp.qci0000644001335200001440000000003610250460750023030 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_uks_b88.in0000644001335200001440000000152710250460750022240 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C [  0.000   0.000  -0.100]
     H [  0.000   0.857   0.596]
     H [  0.000  -0.857   0.596]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    multiplicity = 3
    functional: (
     coefs = [ 1.0 1.0 ]
     funcs: [
        : ()
        : ()
       ]
     )
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      multiplicity = 3
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_uks_b88.out0000644001335200001440000002115210250460750022435 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:07:53 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      exact = 2.000000
            = 2.004930

      total scf energy =  -38.4210326652

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 4.99687

      Projecting the guess density.

        The number of electrons in the guess density = 3
        The number of electrons in the projected density = 2.99893

  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = methods_uks_b88
    restart_file  = methods_uks_b88.ckpt
    restart       = yes
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000032523730
  iter     1 energy =  -38.8245308481 delta = 7.15245e-02
  Total integration points = 4049
  Integrated electron density error = -0.000032174103
  iter     2 energy =  -38.9049687663 delta = 1.94760e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001350803
  iter     3 energy =  -38.9090351806 delta = 4.31012e-03
  Total integration points = 11317
  Integrated electron density error = -0.000001519538
  iter     4 energy =  -38.9097051467 delta = 1.59972e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000441047
  iter     5 energy =  -38.9098036177 delta = 4.68447e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000445561
  iter     6 energy =  -38.9098242837 delta = 1.91835e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000002405
  iter     7 energy =  -38.9098275940 delta = 7.00573e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000002214
  iter     8 energy =  -38.9098285013 delta = 3.38817e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000002236
  iter     9 energy =  -38.9098286730 delta = 1.49439e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000002301
  iter    10 energy =  -38.9098287023 delta = 6.40556e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000002330
  iter    11 energy =  -38.9098288455 delta = 2.97790e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000002344
  iter    12 energy =  -38.9098288460 delta = 1.21814e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000002345
  iter    13 energy =  -38.9098288461 delta = 4.25044e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000002345
  iter    14 energy =  -38.9098288461 delta = 1.75606e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000002345
  iter    15 energy =  -38.9098288461 delta = 7.10942e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000002345
  iter    16 energy =  -38.9098288461 delta = 2.15283e-08

  exact = 2.000000
        = 2.003481

  total scf energy =  -38.9098288461

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000002362
  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0406948287
       2   H  -0.0000000000  -0.0236743818   0.0203474144
       3   H  -0.0000000000   0.0236743818   0.0203474143

  Value of the MolecularEnergy:  -38.9098288461


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2   -0.0000000000
      3   -0.0406948287
      4   -0.0000000000
      5   -0.0236743818
      6    0.0203474144
      7   -0.0000000000
      8    0.0236743818
      9    0.0203474143

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 8.233054e-09 (1.000000e-08) (computed)
      gradient_accuracy = 8.233054e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         36.42 51.62
  calc:                       36.14 51.33
    compute gradient:         11.73 14.47
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  11.69 14.43
        grad:                 11.69 14.43
          integrate:          11.21 13.93
          two-body:            0.19  0.21
    vector:                   24.41 36.86
      density:                 0.02  0.01
      evals:                   0.03  0.03
      extrap:                  0.04  0.05
      fock:                   24.01 36.47
        integrate:            23.30 35.74
        start thread:          0.17  0.17
        stop thread:           0.00  0.02
  input:                       0.28  0.29
    vector:                    0.10  0.10
      density:                 0.00  0.01
      evals:                   0.01  0.01
      extrap:                  0.02  0.02
      fock:                    0.05  0.06
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 14:08:44 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_uks_b88.qci0000644001335200001440000000003610250460750022400 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_uks_blyp.in0000644001335200001440000000157010250460750022603 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C [  0.000   0.000  -0.100]
     H [  0.000   0.857   0.596]
     H [  0.000  -0.857   0.596]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    multiplicity = 3
    functional: (
     coefs = [ 1.0 1.0 1.0 ]
     funcs: [
        : ()
        : ()
        : ()
       ]
     )
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      multiplicity = 3
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_uks_blyp.out0000644001335200001440000002126010250460750023002 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:08:44 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      exact = 2.000000
            = 2.004930

      total scf energy =  -38.4210326652

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 4.99687

      Projecting the guess density.

        The number of electrons in the guess density = 3
        The number of electrons in the projected density = 2.99893

  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = methods_uks_blyp
    restart_file  = methods_uks_blyp.ckpt
    restart       = yes
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000032523730
  iter     1 energy =  -39.0337943339 delta = 7.15245e-02
  Total integration points = 4049
  Integrated electron density error = -0.000031719429
  iter     2 energy =  -39.1164586110 delta = 1.93017e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001351066
  iter     3 energy =  -39.1207467403 delta = 4.00676e-03
  Total integration points = 11317
  Integrated electron density error = -0.000001523470
  iter     4 energy =  -39.1213337002 delta = 1.46594e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000473849
  iter     5 energy =  -39.1214497956 delta = 4.55777e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000479111
  iter     6 energy =  -39.1214704624 delta = 1.82977e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000001606
  iter     7 energy =  -39.1214733161 delta = 6.60823e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000001482
  iter     8 energy =  -39.1214739890 delta = 3.12658e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000001523
  iter     9 energy =  -39.1214740889 delta = 1.17603e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000001590
  iter    10 energy =  -39.1214741029 delta = 4.42242e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000001610
  iter    11 energy =  -39.1214742308 delta = 1.92928e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000001623
  iter    12 energy =  -39.1214742311 delta = 7.58401e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001622
  iter    13 energy =  -39.1214742311 delta = 2.48731e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001622
  iter    14 energy =  -39.1214742311 delta = 1.07742e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001622
  iter    15 energy =  -39.1214742311 delta = 5.35077e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000001622
  iter    16 energy =  -39.1214742311 delta = 1.98525e-08

  exact = 2.000000
        = 2.001753

  total scf energy =  -39.1214742311

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000001488
  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0505463967
       2   H  -0.0000000000  -0.0193754008   0.0252731984
       3   H  -0.0000000000   0.0193754008   0.0252731983

  Value of the MolecularEnergy:  -39.1214742311


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2   -0.0000000000
      3   -0.0505463967
      4   -0.0000000000
      5   -0.0193754008
      6    0.0252731984
      7   -0.0000000000
      8    0.0193754008
      9    0.0252731983

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 7.082765e-09 (1.000000e-08) (computed)
      gradient_accuracy = 7.082765e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         37.89 53.38
  calc:                       37.61 53.09
    compute gradient:         11.81 14.56
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  11.77 14.52
        grad:                 11.77 14.52
          integrate:          11.31 14.03
          two-body:            0.18  0.21
    vector:                   25.80 38.53
      density:                 0.00  0.01
      evals:                   0.02  0.03
      extrap:                  0.04  0.05
      fock:                   25.42 38.14
        integrate:            24.69 37.41
        start thread:          0.16  0.17
        stop thread:           0.01  0.02
  input:                       0.28  0.29
    vector:                    0.09  0.10
      density:                 0.01  0.01
      evals:                   0.01  0.01
      extrap:                  0.01  0.02
      fock:                    0.06  0.06
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 14:09:38 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_uks_blyp.qci0000644001335200001440000000003610250460750022745 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_uks_kmlyp.in0000644001335200001440000000135410406111423022762 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C [  0.000   0.000  -0.100]
     H [  0.000   0.857   0.596]
     H [  0.000  -0.857   0.596]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    multiplicity = 3
    functional: name = "KMLYP"
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      multiplicity = 3
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_uks_kmlyp.out0000644001335200001440000002432710406111423023170 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.1-beta

  Machine:    x86_64-unknown-linux-gnu
  User:       mlleinin@pulsar
  Start Time: Tue Feb 21 01:16:23 2006

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/atominfo.kv.
  Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/6-311gSS.kv.
      Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      Beginning iterations.  Basis is STO-3G.
                       565 integrals
      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
                       565 integrals
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
                       565 integrals
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
                       565 integrals
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
                       565 integrals
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
                       565 integrals
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
                       565 integrals
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
                       565 integrals
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
                       565 integrals
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
                       565 integrals
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
                       565 integrals
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      exact = 2.000000
            = 2.004930

      total scf energy =  -38.4210326652

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(basis):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 4.99687

      Projecting the guess density.

        The number of electrons in the guess density = 3
        The number of electrons in the projected density = 2.99893

  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = ./methods_uks_kmlyp
    restart_file  = ./methods_uks_kmlyp.ckpt
    restart       = yes
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    6.0605491858

  Beginning iterations.  Basis is 6-311G**.
                 76162 integrals
  Total integration points = 4009
  Integrated electron density error = -0.000033937540
  iter     1 energy =  -38.9826739921 delta = 7.15245e-02
                 76156 integrals
  Total integration points = 4009
  Integrated electron density error = -0.000038074819
  iter     2 energy =  -39.0542020363 delta = 1.50617e-02
                 76049 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000000742763
  iter     3 energy =  -39.0618733054 delta = 4.66881e-03
                 76062 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000000962933
  iter     4 energy =  -39.0633384465 delta = 1.97539e-03
                 76069 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000001131053
  iter     5 energy =  -39.0636154607 delta = 8.08895e-04
                 76055 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000001135975
  iter     6 energy =  -39.0636605763 delta = 2.96431e-04
                 76130 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000001140782
  iter     7 energy =  -39.0636702695 delta = 1.27734e-04
                 76117 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000112
  iter     8 energy =  -39.0636723814 delta = 4.11643e-05
                 76157 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000192
  iter     9 energy =  -39.0636726046 delta = 1.44101e-05
                 76152 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000150
  iter    10 energy =  -39.0636726392 delta = 5.14884e-06
                 76172 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000126
  iter    11 energy =  -39.0636725474 delta = 2.30942e-06
                 76121 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000112
  iter    12 energy =  -39.0636725479 delta = 6.53168e-07
                 76154 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000113
  iter    13 energy =  -39.0636725479 delta = 1.41954e-07
                 76162 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000113
  iter    14 energy =  -39.0636725479 delta = 7.18984e-08
                 76169 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000113
  iter    15 energy =  -39.0636725479 delta = 1.32738e-07
                 76170 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000113
  iter    16 energy =  -39.0636725479 delta = 8.76202e-08
                 76144 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000113
  iter    17 energy =  -39.0636725479 delta = 6.98295e-08
                 76144 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000113
  iter    18 energy =  -39.0636725479 delta = 3.81331e-08
                 76105 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000113
  iter    19 energy =  -39.0636725479 delta = 1.71963e-08

  exact = 2.000000
        = 2.002393

  total scf energy =  -39.0636725479

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000000000045
  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.0667981996
       2   H  -0.0000000000  -0.0115696019   0.0333990998
       3   H  -0.0000000000   0.0115696019   0.0333990998

  Value of the MolecularEnergy:  -39.0636725479


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3   -0.0667981996
      4   -0.0000000000
      5   -0.0115696019
      6    0.0333990998
      7   -0.0000000000
      8    0.0115696019
      9    0.0333990998

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.806767e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.806767e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

    Electronic basis:
      GaussianBasisSet:
        nbasis = 30
        nshell = 13
        nprim  = 24
        name = "6-311G**"
    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Standard Density Functional: KMLYP
      Sum of Functionals:
        +0.5570000000000001 Hartree-Fock Exchange
        +0.4430000000000000
          Object of type SlaterXFunctional
        +0.5520000000000000
          Object of type VWN1LCFunctional
        +0.4480000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         21.29 21.49
  calc:                       21.21 21.41
    compute gradient:          6.66  6.72
      nuc rep:                 0.00  0.00
      one electron gradient:   0.01  0.01
      overlap gradient:        0.00  0.00
      two electron gradient:   6.64  6.71
        grad:                  6.64  6.71
          integrate:           6.50  6.57
          two-body:            0.07  0.07
    vector:                   14.55 14.68
      density:                 0.00  0.00
      evals:                   0.00  0.01
      extrap:                  0.03  0.02
      fock:                   14.44 14.57
        integrate:            14.14 14.26
        start thread:          0.15  0.15
        stop thread:           0.00  0.00
  input:                       0.08  0.08
    vector:                    0.02  0.03
      density:                 0.00  0.00
      evals:                   0.01  0.00
      extrap:                  0.00  0.00
      fock:                    0.02  0.01
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Tue Feb 21 01:16:44 2006

mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_uks_kmlyp.qci0000644001335200001440000000003610406111423023124 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_uks_lsdax.in0000644001335200001440000000134110250460750022744 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C [  0.000   0.000  -0.100]
     H [  0.000   0.857   0.596]
     H [  0.000  -0.857   0.596]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    multiplicity = 3
    functional: ()
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      multiplicity = 3
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_uks_lsdax.out0000644001335200001440000002117610250460750023155 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:09:38 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      exact = 2.000000
            = 2.004930

      total scf energy =  -38.4210326652

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 4.99687

      Projecting the guess density.

        The number of electrons in the guess density = 3
        The number of electrons in the projected density = 2.99893

  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = methods_uks_lsdax
    restart_file  = methods_uks_lsdax.ckpt
    restart       = yes
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000032523730
  iter     1 energy =  -38.1812453980 delta = 7.15245e-02
  Total integration points = 4049
  Integrated electron density error = -0.000035513272
  iter     2 energy =  -38.2744875457 delta = 2.08598e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001152952
  iter     3 energy =  -38.2788262570 delta = 4.47670e-03
  Total integration points = 11317
  Integrated electron density error = -0.000001321100
  iter     4 energy =  -38.2793844894 delta = 1.49014e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000373831
  iter     5 energy =  -38.2794785815 delta = 4.86247e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000378692
  iter     6 energy =  -38.2794928581 delta = 1.54636e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000001544
  iter     7 energy =  -38.2794961047 delta = 6.76114e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000001422
  iter     8 energy =  -38.2794966345 delta = 2.86052e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000001581
  iter     9 energy =  -38.2794967099 delta = 1.19590e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000001623
  iter    10 energy =  -38.2794967195 delta = 4.61355e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000001645
  iter    11 energy =  -38.2794968552 delta = 1.68189e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000001648
  iter    12 energy =  -38.2794968553 delta = 5.83008e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001648
  iter    13 energy =  -38.2794968554 delta = 2.58176e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001648
  iter    14 energy =  -38.2794968554 delta = 1.04548e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001648
  iter    15 energy =  -38.2794968554 delta = 8.49756e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000001648
  iter    16 energy =  -38.2794968554 delta = 7.20677e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000001648
  iter    17 energy =  -38.2794968554 delta = 1.73311e-08

  exact = 2.000000
        = 2.002708

  total scf energy =  -38.2794968554

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000001649
  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0318575385
       2   H   0.0000000000  -0.0273797025   0.0159287692
       3   H  -0.0000000000   0.0273797025   0.0159287692

  Value of the MolecularEnergy:  -38.2794968554


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2   -0.0000000000
      3   -0.0318575385
      4    0.0000000000
      5   -0.0273797025
      6    0.0159287692
      7   -0.0000000000
      8    0.0273797025
      9    0.0159287692

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.453443e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.453443e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         12.67 13.66
  calc:                       12.37 13.37
    compute gradient:          2.45  2.78
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:   2.41  2.74
        grad:                  2.41  2.74
          integrate:           1.95  2.26
          two-body:            0.18  0.21
    vector:                    9.92 10.58
      density:                 0.03  0.01
      evals:                   0.05  0.03
      extrap:                  0.04  0.05
      fock:                    9.50 10.18
        integrate:             8.75  9.41
        start thread:          0.19  0.18
        stop thread:           0.00  0.02
  input:                       0.29  0.29
    vector:                    0.11  0.10
      density:                 0.01  0.01
      evals:                   0.00  0.01
      extrap:                  0.02  0.02
      fock:                    0.07  0.06
        start thread:          0.01  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 14:09:51 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_uks_lsdax.qci0000644001335200001440000000003610250460750023112 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_uks_xa.in0000644001335200001440000000134010250460750022240 0ustar  cljanssusers% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C [  0.000   0.000  -0.100]
     H [  0.000   0.857   0.596]
     H [  0.000  -0.857   0.596]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole: (
    molecule = $:molecule
    multiplicity = 3
    functional: ()
    basis: (
      name = "6-311G**"
      molecule = $:molecule
    )
    memory = 16000000
    guess_wavefunction: (
      molecule = $:molecule
      multiplicity = 3
      memory = 8000000
      basis: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_uks_xa.out0000644001335200001440000002075410250460750022453 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:09:51 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      exact = 2.000000
            = 2.004930

      total scf energy =  -38.4210326652

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 4.99687

      Projecting the guess density.

        The number of electrons in the guess density = 3
        The number of electrons in the projected density = 2.99893

  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = methods_uks_xa
    restart_file  = methods_uks_xa.ckpt
    restart       = yes
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000032523730
  iter     1 energy =  -38.4473195742 delta = 7.15245e-02
  Total integration points = 4049
  Integrated electron density error = -0.000034546170
  iter     2 energy =  -38.5340543291 delta = 1.95337e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001042860
  iter     3 energy =  -38.5379932758 delta = 4.15324e-03
  Total integration points = 11317
  Integrated electron density error = -0.000001191705
  iter     4 energy =  -38.5384378265 delta = 1.32339e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000382249
  iter     5 energy =  -38.5385185154 delta = 4.78495e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000385593
  iter     6 energy =  -38.5385307662 delta = 1.47017e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000001458
  iter     7 energy =  -38.5385337979 delta = 6.55276e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000001326
  iter     8 energy =  -38.5385342642 delta = 2.55956e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000001462
  iter     9 energy =  -38.5385343393 delta = 1.09765e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000001497
  iter    10 energy =  -38.5385343501 delta = 4.31175e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000001513
  iter    11 energy =  -38.5385344540 delta = 1.96814e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000001526
  iter    12 energy =  -38.5385344542 delta = 6.88116e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001523
  iter    13 energy =  -38.5385344542 delta = 3.58261e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001523
  iter    14 energy =  -38.5385344543 delta = 1.21821e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001524
  iter    15 energy =  -38.5385344543 delta = 5.93447e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000001524
  iter    16 energy =  -38.5385344543 delta = 1.09468e-08

  exact = 2.000000
        = 2.003092

  total scf energy =  -38.5385344543

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000001523
  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0423797690
       2   H   0.0000000000  -0.0206512149   0.0211898845
       3   H  -0.0000000000   0.0206512149   0.0211898845

  Value of the MolecularEnergy:  -38.5385344543


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2   -0.0000000000
      3   -0.0423797690
      4    0.0000000000
      5   -0.0206512149
      6    0.0211898845
      7   -0.0000000000
      8    0.0206512149
      9    0.0211898845

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.244119e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.244119e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      XalphaFunctional: alpha =   0.70000000
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         11.90 12.87
  calc:                       11.61 12.58
    compute gradient:          2.45  2.79
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:   2.41  2.75
        grad:                  2.41  2.75
          integrate:           1.95  2.25
          two-body:            0.18  0.21
    vector:                    9.16  9.78
      density:                 0.04  0.01
      evals:                   0.01  0.03
      extrap:                  0.05  0.05
      fock:                    8.76  9.39
        integrate:             8.07  8.66
        start thread:          0.16  0.17
        stop thread:           0.00  0.02
  input:                       0.29  0.29
    vector:                    0.10  0.10
      density:                 0.00  0.01
      evals:                   0.02  0.01
      extrap:                  0.01  0.02
      fock:                    0.06  0.06
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 14:10:04 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/methods_uks_xa.qci0000644001335200001440000000003610250460750022407 0ustar  cljanssusersmethod: generic
gradient: yes
mpqc-2.3.1/src/bin/mpqc/validate/ref/mp2r12_mp2r12slasha00ccpvdzaugccpvdzc2v.in0000644001335200001440000000343710250460750026452 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water mp2-r12 test series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  integrals: ()
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    stdapprox = "A"
    integrals: ()
    nfzc = 0
    aux_basis: (
      name = "aug-cc-pVDZ"
      molecule = $:molecule
    )

    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "DZ (Dunning)"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/mp2r12_mp2r12slasha00ccpvdzaugccpvdzc2v.out0000644001335200001440000003757010250460750026660 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.2.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Tue Aug  5 15:49:10 2003

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/dz_LdunningR.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):      8     0     4     2
      Maximum orthogonalization residual = 3.50763
      Minimum orthogonalization residual = 0.0574104
      docc = [ 3 0 1 1 ]
      nbasis = 14

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 519368 bytes
      integral cache = 31478952 bytes
      nuclear repulsion energy =    9.1571164588

                      4284 integrals
      iter     1 energy =  -75.6929826973 delta = 2.35942e-01
                      4284 integrals
      iter     2 energy =  -75.9969199201 delta = 5.90609e-02
                      4284 integrals
      iter     3 energy =  -76.0095041153 delta = 1.43489e-02
                      4284 integrals
      iter     4 energy =  -76.0104942081 delta = 5.95029e-03
                      4284 integrals
      iter     5 energy =  -76.0106554883 delta = 1.61684e-03
                      4284 integrals
      iter     6 energy =  -76.0106673002 delta = 6.25926e-04
                      4284 integrals
      iter     7 energy =  -76.0106682882 delta = 2.13656e-04
                      4284 integrals
      iter     8 energy =  -76.0106683083 delta = 3.37517e-05
                      4284 integrals
      iter     9 energy =  -76.0106683092 delta = 6.20338e-06
                      4284 integrals
      iter    10 energy =  -76.0106683092 delta = 1.59873e-06

      HOMO is     1  B2 =  -0.504005
      LUMO is     4  A1 =   0.218660

      total scf energy =  -76.0106683092

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):     11     2     7     4
        Maximum orthogonalization residual = 3.66509
        Minimum orthogonalization residual = 0.0352018
        The number of electrons in the projected density = 9.99253

  docc = [ 3 0 1 1 ]
  nbasis = 24
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvdz.kv.

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = mp2r12_mp2r12slasha00ccpvdzaugccpvdzc2v
    restart_file  = mp2r12_mp2r12slasha00ccpvdzaugccpvdzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 1604320 bytes
  integral cache = 30390880 bytes
  nuclear repulsion energy =    9.1571164588

                 31972 integrals
  iter     1 energy =  -75.9894459794 delta = 1.63329e-01
                 31972 integrals
  iter     2 energy =  -76.0251605458 delta = 1.17686e-02
                 31972 integrals
  iter     3 energy =  -76.0258587095 delta = 1.94237e-03
                 31972 integrals
  iter     4 energy =  -76.0258857767 delta = 4.37784e-04
                 31972 integrals
  iter     5 energy =  -76.0258879700 delta = 1.05751e-04
                 31972 integrals
  iter     6 energy =  -76.0258882354 delta = 4.25530e-05
                 31972 integrals
  iter     7 energy =  -76.0258882399 delta = 5.95052e-06
                 31972 integrals
  iter     8 energy =  -76.0258882402 delta = 2.04017e-06
                 31972 integrals
  iter     9 energy =  -76.0258882403 delta = 3.87937e-07
                 31972 integrals
  iter    10 energy =  -76.0258882403 delta = 5.58911e-08
                 31972 integrals
  iter    11 energy =  -76.0258882403 delta = 1.32442e-08

  HOMO is     1  B2 =  -0.491067
  LUMO is     4  A1 =   0.185922

  total scf energy =  -76.0258882403

  Entered SBS A intermediates evaluator
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1746496 Bytes
  Total memory used per node:     2308096 Bytes
  Memory required for one pass:   2308096 Bytes
  Minimum memory required:        1858816 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     24       11       5  
   nocc   nvir   nfzc   nfzv
    5      19     0      0   
  Memory used for integral storage:       1731520 Bytes
  Size of global distributed array:       345600 Bytes
  Will hold transformed integrals in memory
  Beginning pass 1
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  1.5% complete
    working on shell pair (  3   0), 10.6% complete
    working on shell pair (  4   2), 19.7% complete
    working on shell pair (  5   3), 28.8% complete
    working on shell pair (  6   3), 37.9% complete
    working on shell pair (  7   2), 47.0% complete
    working on shell pair (  8   0), 56.1% complete
    working on shell pair (  8   6), 65.2% complete
    working on shell pair (  9   3), 74.2% complete
    working on shell pair (  9   9), 83.3% complete
    working on shell pair ( 10   5), 92.4% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.

  Entered ABS A intermediates evaluator
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1766664 Bytes
  Total memory used per node:     2048504 Bytes
  Memory required for one pass:   2048504 Bytes
  Minimum memory required:        1824504 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax  nbasis(ABS) nshell(ABS) nfuncmax(ABS)
    1      0     24       11       5     41           18           5  
   nocc   nvir   nfzc   nfzv
    5      19     0      0   
  Using canonical orthogonalization.
  n(basis):     18     4    12     7
  Maximum orthogonalization residual = 5.65442
  Minimum orthogonalization residual = 0.00288355
  Memory used for integral storage:       1738240 Bytes
  Size of global distributed array:       164000 Bytes
  Will hold transformed integrals in memory
  Beginning pass 1
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  0.5% complete
    working on shell pair (  1   1), 10.1% complete
    working on shell pair (  2   2), 19.7% complete
    working on shell pair (  3   3), 29.3% complete
    working on shell pair (  4   4), 38.9% complete
    working on shell pair (  5   5), 48.5% complete
    working on shell pair (  6   6), 58.1% complete
    working on shell pair (  7   7), 67.7% complete
    working on shell pair (  8   8), 77.3% complete
    working on shell pair (  9   9), 86.9% complete
    working on shell pair ( 10  10), 96.5% complete
  End of loop over shells
  Begin fourth q.t.
  End of fourth q.t.

  Basis Set completeness diagnostics:
    -Tr(V)/Tr(B) for alpha-alpha pairs:    0.069982
    -Tr(V)/Tr(B) for alpha-beta pairs:    0.146712

  Alpha-alpha MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.000022444   -0.004789482   -0.004811925
      3       1     -0.000234727   -0.002097794   -0.002332521
      3       2     -0.003960461   -0.002408720   -0.006369181
      4       1     -0.000264442   -0.003295913   -0.003560354
      4       2     -0.003747485   -0.002769336   -0.006516821
      4       3     -0.012542918   -0.002085151   -0.014628069
      5       1     -0.000289040   -0.003545596   -0.003834636
      5       2     -0.003902777   -0.003157390   -0.007060167
      5       3     -0.013243015   -0.002184662   -0.015427676
      5       4     -0.013233124   -0.002632043   -0.015865167

  Alpha-beta MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.000427901   -0.217279931   -0.217707833
      1       2     -0.000129905   -0.014259062   -0.014388967
      1       3     -0.000116259   -0.001988177   -0.002104436
      1       4     -0.000149795   -0.004624395   -0.004774190
      1       5     -0.000151731   -0.003661184   -0.003812915
      2       1     -0.000129905   -0.014259062   -0.014388967
      2       2     -0.008947046   -0.012530345   -0.021477390
      2       3     -0.007126329   -0.006180880   -0.013307209
      2       4     -0.005670300   -0.006398620   -0.012068920
      2       5     -0.005513297   -0.007379313   -0.012892611
      3       1     -0.000116259   -0.001988177   -0.002104436
      3       2     -0.007126329   -0.006180880   -0.013307209
      3       3     -0.019751020   -0.006854538   -0.026605558
      3       4     -0.009497153   -0.002357346   -0.011854499
      3       5     -0.007762950   -0.003392967   -0.011155917
      4       1     -0.000149795   -0.004624395   -0.004774190
      4       2     -0.005670300   -0.006398620   -0.012068920
      4       3     -0.009497153   -0.002357346   -0.011854499
      4       4     -0.017329041   -0.010470319   -0.027799360
      4       5     -0.008329162   -0.004582633   -0.012911794
      5       1     -0.000151731   -0.003661184   -0.003812915
      5       2     -0.005513297   -0.007379313   -0.012892611
      5       3     -0.007762950   -0.003392967   -0.011155917
      5       4     -0.008329162   -0.004582633   -0.012911794
      5       5     -0.016925640   -0.010487241   -0.027412881

  RHF energy [au]:                            -76.025888240260
  MP2 correlation energy [au]:                 -0.203714841798
  (MBPT2)-R12/ A correlation energy [au]:      -0.396237616291
  MBPT2-R12/ A correlation energy [au]:        -0.599952458089
  MBPT2-R12/ A energy [au]:                   -76.625840698349

Value of the MolecularEnergy:  -76.6258406983

  MBPT2_R12:
    Standard Approximation: A
    Spin-adapted algorithm: false
    Transformed Integrals file: /tmp/r12ints.dat

    Auxiliary Basis:
      GaussianBasisSet:
        nbasis = 41
        nshell = 18
        nprim  = 31
        name = "aug-cc-pVDZ"

    MBPT2:
      Function Parameters:
        value_accuracy    = 1.718623e-07 (1.000000e-06) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecular Coordinates:
        IntMolecularCoor Parameters:
          update_bmat = no
          scale_bonds = 1
          scale_bends = 1
          scale_tors = 1
          scale_outs = 1
          symmetry_tolerance = 1.000000e-05
          simple_tolerance = 1.000000e-03
          coordinate_tolerance = 1.000000e-07
          have_fixed_values = 0
          max_update_steps = 100
          max_update_disp = 0.500000
          have_fixed_values = 0

        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3693729440]
             2     H [    0.7839758990     0.0000000000    -0.1846864720]
             3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

        Bonds:
          STRE       s1     0.96000    1    2         O-H
          STRE       s2     0.96000    1    3         O-H
        Bends:
          BEND       b1   109.50000    2    1    3      H-O-H

        SymmMolecularCoor Parameters:
          change_coordinates = no
          transform_hessian = yes
          max_kappa2 = 10.000000

      GaussianBasisSet:
        nbasis = 24
        nshell = 11
        nprim  = 24
        name = "cc-pVDZ"
      Reference Wavefunction:
        Function Parameters:
          value_accuracy    = 1.718623e-09 (1.000000e-08) (computed)
          gradient_accuracy = 0.000000e+00 (1.000000e-06)
          hessian_accuracy  = 0.000000e+00 (1.000000e-04)

        Molecule:
          Molecular formula: H2O
          molecule: (
            symmetry = c2v
            unit = "angstrom"
            {  n atoms                        geometry                     }={
               1     O [    0.0000000000     0.0000000000     0.3693729440]
               2     H [    0.7839758990     0.0000000000    -0.1846864720]
               3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
            }
          )
          Atomic Masses:
             15.99491    1.00783    1.00783

        GaussianBasisSet:
          nbasis = 24
          nshell = 11
          nprim  = 24
          name = "cc-pVDZ"
        SCF Parameters:
          maxiter = 40
          density_reset_frequency = 10
          savestate_iter = 0
          savestate_frequency = 1
          level_shift = 0.000000

        CLSCF Parameters:
          charge = 0
          ndocc = 5
          docc = [ 3 0 1 1 ]


  The following keywords in "mp2r12_mp2r12slasha00ccpvdzaugccpvdzc2v.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                 CPU Wall
mpqc:                           2.54 3.28
  calc:                         2.29 3.02
    mp2-r12/a energy:           2.29 3.02
      mp2-r12/a pair energies:  0.00 0.00
      r12a-abs-mem:             0.82 0.83
        mp2-r12/a passes:       0.80 0.82
          4. q.t.:              0.00 0.00
          MO ints store:        0.00 0.00
          grt+1.qt+2.qt:        0.80 0.81
        mp2-r12a intermeds:     0.00 0.00
          MO ints contraction:  0.00 0.00
          MO ints retrieve:     0.00 0.00
      r12a-sbs-mem:             0.40 0.41
        mp2-r12/a passes:       0.39 0.39
          3. q.t.:              0.00 0.00
          4. q.t.:              0.00 0.00
          MO ints store:        0.00 0.00
          compute emp2:         0.00 0.00
          grt+1.qt+2.qt:        0.38 0.38
        mp2-r12a intermeds:     0.01 0.01
          MO ints contraction:  0.01 0.01
          MO ints retrieve:     0.00 0.00
      vector:                   1.06 1.77
        density:                0.00 0.00
        evals:                  0.01 0.00
        extrap:                 0.01 0.01
        fock:                   1.04 1.76
          accum:                0.00 0.00
          ao_gmat:              1.00 1.72
            start thread:       1.00 1.72
            stop thread:        0.00 0.00
          init pmax:            0.00 0.00
          local data:           0.00 0.00
          setup:                0.01 0.01
          sum:                  0.00 0.00
          symm:                 0.02 0.02
  input:                        0.25 0.26
    vector:                     0.16 0.16
      density:                  0.00 0.00
      evals:                    0.00 0.00
      extrap:                   0.01 0.01
      fock:                     0.14 0.15
        accum:                  0.00 0.00
        ao_gmat:                0.12 0.12
          start thread:         0.12 0.12
          stop thread:          0.00 0.00
        init pmax:              0.00 0.00
        local data:             0.00 0.00
        setup:                  0.01 0.01
        sum:                    0.00 0.00
        symm:                   0.01 0.01

  End Time: Tue Aug  5 15:49:13 2003

mpqc-2.3.1/src/bin/mpqc/validate/ref/mp2r12_mp2r12slasha00ccpvdzaugccpvdzc2v.qci0000644001335200001440000000075310250460750026616 0ustar  cljanssuserstest_auxbasis:
cc-pVDZ aug-cc-pVDZ
fixed:

test_symmetry:
c2v
followed:

state:
1
fzc:
0
basis:
cc-pVDZ
method:
mp2-r12/a
auxbasis:
aug-cc-pVDZ
test_calc:
energy
test_fzc:
0 1
restart:
no
grid:
default
frequencies:
no
docc:
auto
test_basis:
cc-pVDZ cc-pVDZ
checkpoint:
no
symmetry:
c2v
socc:
auto
fzv:
0
test_method:
mp2-r12/a mp2-r12/a'
label:
water mp2-r12 test series
optimize:
no
molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

mpqc-2.3.1/src/bin/mpqc/validate/ref/mp2r12_mp2r12slasha00ccpvdzccpvdzc2v.in0000644001335200001440000000327610250460750025756 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water mp2-r12 test series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  integrals: ()
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    stdapprox = "A"
    integrals: ()
    nfzc = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "DZ (Dunning)"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/mp2r12_mp2r12slasha00ccpvdzccpvdzc2v.out0000644001335200001440000003367610250460750026166 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.2.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Tue Aug  5 15:49:13 2003

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/dz_LdunningR.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):      8     0     4     2
      Maximum orthogonalization residual = 3.50763
      Minimum orthogonalization residual = 0.0574104
      docc = [ 3 0 1 1 ]
      nbasis = 14

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 519368 bytes
      integral cache = 31478952 bytes
      nuclear repulsion energy =    9.1571164588

                      4284 integrals
      iter     1 energy =  -75.6929826973 delta = 2.35942e-01
                      4284 integrals
      iter     2 energy =  -75.9969199201 delta = 5.90609e-02
                      4284 integrals
      iter     3 energy =  -76.0095041153 delta = 1.43489e-02
                      4284 integrals
      iter     4 energy =  -76.0104942081 delta = 5.95029e-03
                      4284 integrals
      iter     5 energy =  -76.0106554883 delta = 1.61684e-03
                      4284 integrals
      iter     6 energy =  -76.0106673002 delta = 6.25926e-04
                      4284 integrals
      iter     7 energy =  -76.0106682882 delta = 2.13656e-04
                      4284 integrals
      iter     8 energy =  -76.0106683083 delta = 3.37517e-05
                      4284 integrals
      iter     9 energy =  -76.0106683092 delta = 6.20338e-06
                      4284 integrals
      iter    10 energy =  -76.0106683092 delta = 1.59873e-06

      HOMO is     1  B2 =  -0.504005
      LUMO is     4  A1 =   0.218660

      total scf energy =  -76.0106683092

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):     11     2     7     4
        Maximum orthogonalization residual = 3.66509
        Minimum orthogonalization residual = 0.0352018
        The number of electrons in the projected density = 9.99253

  docc = [ 3 0 1 1 ]
  nbasis = 24

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = mp2r12_mp2r12slasha00ccpvdzccpvdzc2v
    restart_file  = mp2r12_mp2r12slasha00ccpvdzccpvdzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 1604320 bytes
  integral cache = 30390880 bytes
  nuclear repulsion energy =    9.1571164588

                 31972 integrals
  iter     1 energy =  -75.9894459794 delta = 1.63329e-01
                 31972 integrals
  iter     2 energy =  -76.0251605458 delta = 1.17686e-02
                 31972 integrals
  iter     3 energy =  -76.0258587095 delta = 1.94237e-03
                 31972 integrals
  iter     4 energy =  -76.0258857767 delta = 4.37784e-04
                 31972 integrals
  iter     5 energy =  -76.0258879700 delta = 1.05751e-04
                 31972 integrals
  iter     6 energy =  -76.0258882354 delta = 4.25530e-05
                 31972 integrals
  iter     7 energy =  -76.0258882399 delta = 5.95052e-06
                 31972 integrals
  iter     8 energy =  -76.0258882402 delta = 2.04017e-06
                 31972 integrals
  iter     9 energy =  -76.0258882403 delta = 3.87937e-07
                 31972 integrals
  iter    10 energy =  -76.0258882403 delta = 5.58911e-08
                 31972 integrals
  iter    11 energy =  -76.0258882403 delta = 1.32442e-08

  HOMO is     1  B2 =  -0.491067
  LUMO is     4  A1 =   0.185922

  total scf energy =  -76.0258882403

  Entered SBS A intermediates evaluator
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1746496 Bytes
  Total memory used per node:     2308096 Bytes
  Memory required for one pass:   2308096 Bytes
  Minimum memory required:        1858816 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     24       11       5  
   nocc   nvir   nfzc   nfzv
    5      19     0      0   
  Memory used for integral storage:       1731520 Bytes
  Size of global distributed array:       345600 Bytes
  Will hold transformed integrals in memory
  Beginning pass 1
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  1.5% complete
    working on shell pair (  3   0), 10.6% complete
    working on shell pair (  4   2), 19.7% complete
    working on shell pair (  5   3), 28.8% complete
    working on shell pair (  6   3), 37.9% complete
    working on shell pair (  7   2), 47.0% complete
    working on shell pair (  8   0), 56.1% complete
    working on shell pair (  8   6), 65.2% complete
    working on shell pair (  9   3), 74.2% complete
    working on shell pair (  9   9), 83.3% complete
    working on shell pair ( 10   5), 92.4% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.

  Basis Set completeness diagnostics:
    -Tr(V)/Tr(B) for alpha-alpha pairs:    0.066312
    -Tr(V)/Tr(B) for alpha-beta pairs:    0.145067

  Alpha-alpha MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.000022444   -0.004660911   -0.004683354
      3       1     -0.000234727   -0.002114530   -0.002349258
      3       2     -0.003960461   -0.002165920   -0.006126381
      4       1     -0.000264442   -0.002127523   -0.002391965
      4       2     -0.003747485   -0.002497287   -0.006244772
      4       3     -0.012542918   -0.002301250   -0.014844168
      5       1     -0.000289040   -0.001873172   -0.002162212
      5       2     -0.003902777   -0.002824889   -0.006727665
      5       3     -0.013243015   -0.002380362   -0.015623377
      5       4     -0.013233124   -0.002602685   -0.015835809

  Alpha-beta MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.000427901   -0.228976094   -0.229403995
      1       2     -0.000129905   -0.014032973   -0.014162878
      1       3     -0.000116259   -0.001953795   -0.002070054
      1       4     -0.000149795   -0.003048044   -0.003197839
      1       5     -0.000151731   -0.001932187   -0.002083917
      2       1     -0.000129905   -0.014032973   -0.014162878
      2       2     -0.008947046   -0.015172601   -0.024119647
      2       3     -0.007126329   -0.005671197   -0.012797526
      2       4     -0.005670300   -0.005925775   -0.011596075
      2       5     -0.005513297   -0.006593939   -0.012107236
      3       1     -0.000116259   -0.001953795   -0.002070054
      3       2     -0.007126329   -0.005671197   -0.012797526
      3       3     -0.019751020   -0.008172770   -0.027923790
      3       4     -0.009497153   -0.002521218   -0.012018372
      3       5     -0.007762950   -0.004047463   -0.011810412
      4       1     -0.000149795   -0.003048044   -0.003197839
      4       2     -0.005670300   -0.005925775   -0.011596075
      4       3     -0.009497153   -0.002521218   -0.012018372
      4       4     -0.017329041   -0.013083026   -0.030412067
      4       5     -0.008329162   -0.005997920   -0.014327081
      5       1     -0.000151731   -0.001932187   -0.002083917
      5       2     -0.005513297   -0.006593939   -0.012107236
      5       3     -0.007762950   -0.004047463   -0.011810412
      5       4     -0.008329162   -0.005997920   -0.014327081
      5       5     -0.016925640   -0.012189822   -0.029115462

  RHF energy [au]:                            -76.025888240260
  MP2 correlation energy [au]:                 -0.203714841798
  (MBPT2)-R12/ A correlation energy [au]:      -0.406591861886
  MBPT2-R12/ A correlation energy [au]:        -0.610306703684
  MBPT2-R12/ A energy [au]:                   -76.636194943945

Value of the MolecularEnergy:  -76.6361949439

  MBPT2_R12:
    Standard Approximation: A
    Spin-adapted algorithm: false
    Transformed Integrals file: /tmp/r12ints.dat

    Auxiliary Basis:
      GaussianBasisSet:
        nbasis = 24
        nshell = 11
        nprim  = 24
        name = "cc-pVDZ"

    MBPT2:
      Function Parameters:
        value_accuracy    = 1.718623e-07 (1.000000e-06) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecular Coordinates:
        IntMolecularCoor Parameters:
          update_bmat = no
          scale_bonds = 1
          scale_bends = 1
          scale_tors = 1
          scale_outs = 1
          symmetry_tolerance = 1.000000e-05
          simple_tolerance = 1.000000e-03
          coordinate_tolerance = 1.000000e-07
          have_fixed_values = 0
          max_update_steps = 100
          max_update_disp = 0.500000
          have_fixed_values = 0

        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3693729440]
             2     H [    0.7839758990     0.0000000000    -0.1846864720]
             3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

        Bonds:
          STRE       s1     0.96000    1    2         O-H
          STRE       s2     0.96000    1    3         O-H
        Bends:
          BEND       b1   109.50000    2    1    3      H-O-H

        SymmMolecularCoor Parameters:
          change_coordinates = no
          transform_hessian = yes
          max_kappa2 = 10.000000

      GaussianBasisSet:
        nbasis = 24
        nshell = 11
        nprim  = 24
        name = "cc-pVDZ"
      Reference Wavefunction:
        Function Parameters:
          value_accuracy    = 1.718623e-09 (1.000000e-08) (computed)
          gradient_accuracy = 0.000000e+00 (1.000000e-06)
          hessian_accuracy  = 0.000000e+00 (1.000000e-04)

        Molecule:
          Molecular formula: H2O
          molecule: (
            symmetry = c2v
            unit = "angstrom"
            {  n atoms                        geometry                     }={
               1     O [    0.0000000000     0.0000000000     0.3693729440]
               2     H [    0.7839758990     0.0000000000    -0.1846864720]
               3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
            }
          )
          Atomic Masses:
             15.99491    1.00783    1.00783

        GaussianBasisSet:
          nbasis = 24
          nshell = 11
          nprim  = 24
          name = "cc-pVDZ"
        SCF Parameters:
          maxiter = 40
          density_reset_frequency = 10
          savestate_iter = 0
          savestate_frequency = 1
          level_shift = 0.000000

        CLSCF Parameters:
          charge = 0
          ndocc = 5
          docc = [ 3 0 1 1 ]


  The following keywords in "mp2r12_mp2r12slasha00ccpvdzccpvdzc2v.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                 CPU Wall
mpqc:                           1.71 3.00
  calc:                         1.48 2.76
    mp2-r12/a energy:           1.48 2.76
      mp2-r12/a pair energies:  0.00 0.00
      r12a-sbs-mem:             0.40 0.86
        mp2-r12/a passes:       0.39 0.85
          3. q.t.:              0.00 0.00
          4. q.t.:              0.00 0.00
          MO ints store:        0.00 0.00
          compute emp2:         0.00 0.00
          grt+1.qt+2.qt:        0.38 0.84
        mp2-r12a intermeds:     0.01 0.01
          MO ints contraction:  0.01 0.01
          MO ints retrieve:     0.00 0.00
      vector:                   1.07 1.89
        density:                0.00 0.00
        evals:                  0.01 0.00
        extrap:                 0.01 0.01
        fock:                   1.05 1.87
          accum:                0.00 0.00
          ao_gmat:              1.01 1.83
            start thread:       1.01 1.83
            stop thread:        0.00 0.00
          init pmax:            0.00 0.00
          local data:           0.00 0.00
          setup:                0.02 0.02
          sum:                  0.00 0.00
          symm:                 0.02 0.02
  input:                        0.24 0.24
    vector:                     0.15 0.16
      density:                  0.00 0.00
      evals:                    0.00 0.00
      extrap:                   0.01 0.01
      fock:                     0.14 0.15
        accum:                  0.00 0.00
        ao_gmat:                0.12 0.13
          start thread:         0.12 0.12
          stop thread:          0.00 0.00
        init pmax:              0.00 0.00
        local data:             0.00 0.00
        setup:                  0.01 0.01
        sum:                    0.00 0.00
        symm:                   0.01 0.01

  End Time: Tue Aug  5 15:49:16 2003

mpqc-2.3.1/src/bin/mpqc/validate/ref/mp2r12_mp2r12slasha00ccpvdzccpvdzc2v.qci0000644001335200001440000000074710250460750026124 0ustar  cljanssuserstest_auxbasis:
cc-pVDZ aug-cc-pVDZ
fixed:

test_symmetry:
c2v
followed:

state:
1
fzc:
0
basis:
cc-pVDZ
method:
mp2-r12/a
auxbasis:
cc-pVDZ
test_calc:
energy
test_fzc:
0 1
restart:
no
grid:
default
frequencies:
no
docc:
auto
test_basis:
cc-pVDZ cc-pVDZ
checkpoint:
no
symmetry:
c2v
socc:
auto
fzv:
0
test_method:
mp2-r12/a mp2-r12/a'
label:
water mp2-r12 test series
optimize:
no
molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

mpqc-2.3.1/src/bin/mpqc/validate/ref/mp2r12_mp2r12slasha10ccpvdzaugccpvdzc2v.in0000644001335200001440000000343710250460750026453 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water mp2-r12 test series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  integrals: ()
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    stdapprox = "A"
    integrals: ()
    nfzc = 1
    aux_basis: (
      name = "aug-cc-pVDZ"
      molecule = $:molecule
    )

    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "DZ (Dunning)"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/mp2r12_mp2r12slasha10ccpvdzaugccpvdzc2v.out0000644001335200001440000003610510250460750026652 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.2.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Tue Aug  5 15:49:16 2003

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/dz_LdunningR.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):      8     0     4     2
      Maximum orthogonalization residual = 3.50763
      Minimum orthogonalization residual = 0.0574104
      docc = [ 3 0 1 1 ]
      nbasis = 14

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 519368 bytes
      integral cache = 31478952 bytes
      nuclear repulsion energy =    9.1571164588

                      4284 integrals
      iter     1 energy =  -75.6929826973 delta = 2.35942e-01
                      4284 integrals
      iter     2 energy =  -75.9969199201 delta = 5.90609e-02
                      4284 integrals
      iter     3 energy =  -76.0095041153 delta = 1.43489e-02
                      4284 integrals
      iter     4 energy =  -76.0104942081 delta = 5.95029e-03
                      4284 integrals
      iter     5 energy =  -76.0106554883 delta = 1.61684e-03
                      4284 integrals
      iter     6 energy =  -76.0106673002 delta = 6.25926e-04
                      4284 integrals
      iter     7 energy =  -76.0106682882 delta = 2.13656e-04
                      4284 integrals
      iter     8 energy =  -76.0106683083 delta = 3.37517e-05
                      4284 integrals
      iter     9 energy =  -76.0106683092 delta = 6.20338e-06
                      4284 integrals
      iter    10 energy =  -76.0106683092 delta = 1.59873e-06

      HOMO is     1  B2 =  -0.504005
      LUMO is     4  A1 =   0.218660

      total scf energy =  -76.0106683092

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):     11     2     7     4
        Maximum orthogonalization residual = 3.66509
        Minimum orthogonalization residual = 0.0352018
        The number of electrons in the projected density = 9.99253

  docc = [ 3 0 1 1 ]
  nbasis = 24
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvdz.kv.

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = mp2r12_mp2r12slasha10ccpvdzaugccpvdzc2v
    restart_file  = mp2r12_mp2r12slasha10ccpvdzaugccpvdzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 1604320 bytes
  integral cache = 30390880 bytes
  nuclear repulsion energy =    9.1571164588

                 31972 integrals
  iter     1 energy =  -75.9894459794 delta = 1.63329e-01
                 31972 integrals
  iter     2 energy =  -76.0251605458 delta = 1.17686e-02
                 31972 integrals
  iter     3 energy =  -76.0258587095 delta = 1.94237e-03
                 31972 integrals
  iter     4 energy =  -76.0258857767 delta = 4.37784e-04
                 31972 integrals
  iter     5 energy =  -76.0258879700 delta = 1.05751e-04
                 31972 integrals
  iter     6 energy =  -76.0258882354 delta = 4.25530e-05
                 31972 integrals
  iter     7 energy =  -76.0258882399 delta = 5.95052e-06
                 31972 integrals
  iter     8 energy =  -76.0258882402 delta = 2.04017e-06
                 31972 integrals
  iter     9 energy =  -76.0258882403 delta = 3.87937e-07
                 31972 integrals
  iter    10 energy =  -76.0258882403 delta = 5.58911e-08
                 31972 integrals
  iter    11 energy =  -76.0258882403 delta = 1.32442e-08

  HOMO is     1  B2 =  -0.491067
  LUMO is     4  A1 =   0.185922

  total scf energy =  -76.0258882403

  Entered SBS A intermediates evaluator
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1746496 Bytes
  Total memory used per node:     2117440 Bytes
  Memory required for one pass:   2117440 Bytes
  Minimum memory required:        1839232 Bytes
  Batch size:                     4
   npass  rest  nbasis  nshell  nfuncmax
    1      0     24       11       5  
   nocc   nvir   nfzc   nfzv
    5      19     1      0   
  Memory used for integral storage:       1731520 Bytes
  Size of global distributed array:       221184 Bytes
  Will hold transformed integrals in memory
  Beginning pass 1
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  1.5% complete
    working on shell pair (  3   0), 10.6% complete
    working on shell pair (  4   2), 19.7% complete
    working on shell pair (  5   3), 28.8% complete
    working on shell pair (  6   3), 37.9% complete
    working on shell pair (  7   2), 47.0% complete
    working on shell pair (  8   0), 56.1% complete
    working on shell pair (  8   6), 65.2% complete
    working on shell pair (  9   3), 74.2% complete
    working on shell pair (  9   9), 83.3% complete
    working on shell pair ( 10   5), 92.4% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.

  Entered ABS A intermediates evaluator
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1766664 Bytes
  Total memory used per node:     1966264 Bytes
  Memory required for one pass:   1966264 Bytes
  Minimum memory required:        1817944 Bytes
  Batch size:                     4
   npass  rest  nbasis  nshell  nfuncmax  nbasis(ABS) nshell(ABS) nfuncmax(ABS)
    1      0     24       11       5     41           18           5  
   nocc   nvir   nfzc   nfzv
    5      19     1      0   
  Using canonical orthogonalization.
  n(basis):     18     4    12     7
  Maximum orthogonalization residual = 5.65442
  Minimum orthogonalization residual = 0.00288355
  Memory used for integral storage:       1738240 Bytes
  Size of global distributed array:       104960 Bytes
  Will hold transformed integrals in memory
  Beginning pass 1
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  0.5% complete
    working on shell pair (  1   1), 10.1% complete
    working on shell pair (  2   2), 19.7% complete
    working on shell pair (  3   3), 29.3% complete
    working on shell pair (  4   4), 38.9% complete
    working on shell pair (  5   5), 48.5% complete
    working on shell pair (  6   6), 58.1% complete
    working on shell pair (  7   7), 67.7% complete
    working on shell pair (  8   8), 77.3% complete
    working on shell pair (  9   9), 86.9% complete
    working on shell pair ( 10  10), 96.5% complete
  End of loop over shells
  Begin fourth q.t.
  End of fourth q.t.

  Basis Set completeness diagnostics:
    -Tr(V)/Tr(B) for alpha-alpha pairs:    0.089284
    -Tr(V)/Tr(B) for alpha-beta pairs:    0.161984

  Alpha-alpha MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.003960461   -0.001320330   -0.005280791
      3       1     -0.003747485   -0.001683595   -0.005431080
      3       2     -0.012542918   -0.001992856   -0.014535774
      4       1     -0.003902777   -0.002216150   -0.006118926
      4       2     -0.013243015   -0.002184662   -0.015427676
      4       3     -0.013233124   -0.002586589   -0.015819713

  Alpha-beta MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.008947046   -0.004152508   -0.013099554
      1       2     -0.007126329   -0.003853651   -0.010979980
      1       3     -0.005670300   -0.003889940   -0.009560240
      1       4     -0.005513297   -0.004666563   -0.010179860
      2       1     -0.007126329   -0.003853651   -0.010979980
      2       2     -0.019751020   -0.004663582   -0.024414602
      2       3     -0.009497153   -0.002305946   -0.011803099
      2       4     -0.007762950   -0.003392967   -0.011155917
      3       1     -0.005670300   -0.003889940   -0.009560240
      3       2     -0.009497153   -0.002305946   -0.011803099
      3       3     -0.017329041   -0.006957723   -0.024286764
      3       4     -0.008329162   -0.004363087   -0.012692249
      4       1     -0.005513297   -0.004666563   -0.010179860
      4       2     -0.007762950   -0.003392967   -0.011155917
      4       3     -0.008329162   -0.004363087   -0.012692249
      4       4     -0.016925640   -0.007869918   -0.024795558

  RHF energy [au]:                            -76.025888240260
  MP2 correlation energy [au]:                 -0.201380908046
  (MBPT2)-R12/ A correlation energy [au]:      -0.080572222742
  MBPT2-R12/ A correlation energy [au]:        -0.281953130788
  MBPT2-R12/ A energy [au]:                   -76.307841371048

Value of the MolecularEnergy:  -76.3078413710

  MBPT2_R12:
    Standard Approximation: A
    Spin-adapted algorithm: false
    Transformed Integrals file: /tmp/r12ints.dat

    Auxiliary Basis:
      GaussianBasisSet:
        nbasis = 41
        nshell = 18
        nprim  = 31
        name = "aug-cc-pVDZ"

    MBPT2:
      Function Parameters:
        value_accuracy    = 1.718623e-07 (1.000000e-06) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecular Coordinates:
        IntMolecularCoor Parameters:
          update_bmat = no
          scale_bonds = 1
          scale_bends = 1
          scale_tors = 1
          scale_outs = 1
          symmetry_tolerance = 1.000000e-05
          simple_tolerance = 1.000000e-03
          coordinate_tolerance = 1.000000e-07
          have_fixed_values = 0
          max_update_steps = 100
          max_update_disp = 0.500000
          have_fixed_values = 0

        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3693729440]
             2     H [    0.7839758990     0.0000000000    -0.1846864720]
             3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

        Bonds:
          STRE       s1     0.96000    1    2         O-H
          STRE       s2     0.96000    1    3         O-H
        Bends:
          BEND       b1   109.50000    2    1    3      H-O-H

        SymmMolecularCoor Parameters:
          change_coordinates = no
          transform_hessian = yes
          max_kappa2 = 10.000000

      GaussianBasisSet:
        nbasis = 24
        nshell = 11
        nprim  = 24
        name = "cc-pVDZ"
      Reference Wavefunction:
        Function Parameters:
          value_accuracy    = 1.718623e-09 (1.000000e-08) (computed)
          gradient_accuracy = 0.000000e+00 (1.000000e-06)
          hessian_accuracy  = 0.000000e+00 (1.000000e-04)

        Molecule:
          Molecular formula: H2O
          molecule: (
            symmetry = c2v
            unit = "angstrom"
            {  n atoms                        geometry                     }={
               1     O [    0.0000000000     0.0000000000     0.3693729440]
               2     H [    0.7839758990     0.0000000000    -0.1846864720]
               3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
            }
          )
          Atomic Masses:
             15.99491    1.00783    1.00783

        GaussianBasisSet:
          nbasis = 24
          nshell = 11
          nprim  = 24
          name = "cc-pVDZ"
        SCF Parameters:
          maxiter = 40
          density_reset_frequency = 10
          savestate_iter = 0
          savestate_frequency = 1
          level_shift = 0.000000

        CLSCF Parameters:
          charge = 0
          ndocc = 5
          docc = [ 3 0 1 1 ]


  The following keywords in "mp2r12_mp2r12slasha10ccpvdzaugccpvdzc2v.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                 CPU Wall
mpqc:                           2.49 3.22
  calc:                         2.23 2.96
    mp2-r12/a energy:           2.23 2.96
      mp2-r12/a pair energies:  0.00 0.00
      r12a-abs-mem:             0.79 0.80
        mp2-r12/a passes:       0.78 0.79
          4. q.t.:              0.00 0.00
          MO ints store:        0.00 0.00
          grt+1.qt+2.qt:        0.77 0.78
        mp2-r12a intermeds:     0.00 0.00
          MO ints contraction:  0.00 0.00
          MO ints retrieve:     0.00 0.00
      r12a-sbs-mem:             0.38 0.39
        mp2-r12/a passes:       0.37 0.38
          3. q.t.:              0.00 0.00
          4. q.t.:              0.00 0.00
          MO ints store:        0.00 0.00
          compute emp2:         0.00 0.00
          grt+1.qt+2.qt:        0.37 0.38
        mp2-r12a intermeds:     0.01 0.00
          MO ints contraction:  0.00 0.00
          MO ints retrieve:     0.00 0.00
      vector:                   1.06 1.77
        density:                0.00 0.00
        evals:                  0.01 0.00
        extrap:                 0.00 0.01
        fock:                   1.04 1.75
          accum:                0.00 0.00
          ao_gmat:              1.00 1.57
            start thread:       1.00 1.56
            stop thread:        0.00 0.00
          init pmax:            0.00 0.00
          local data:           0.00 0.00
          setup:                0.01 0.01
          sum:                  0.00 0.00
          symm:                 0.02 0.17
  input:                        0.26 0.26
    vector:                     0.15 0.16
      density:                  0.00 0.00
      evals:                    0.00 0.00
      extrap:                   0.00 0.00
      fock:                     0.14 0.15
        accum:                  0.00 0.00
        ao_gmat:                0.12 0.12
          start thread:         0.12 0.12
          stop thread:          0.00 0.00
        init pmax:              0.00 0.00
        local data:             0.00 0.00
        setup:                  0.00 0.01
        sum:                    0.00 0.00
        symm:                   0.01 0.01

  End Time: Tue Aug  5 15:49:19 2003

mpqc-2.3.1/src/bin/mpqc/validate/ref/mp2r12_mp2r12slasha10ccpvdzaugccpvdzc2v.qci0000644001335200001440000000075310250460750026617 0ustar  cljanssuserstest_auxbasis:
cc-pVDZ aug-cc-pVDZ
fixed:

test_symmetry:
c2v
followed:

state:
1
fzc:
1
basis:
cc-pVDZ
method:
mp2-r12/a
auxbasis:
aug-cc-pVDZ
test_calc:
energy
test_fzc:
0 1
restart:
no
grid:
default
frequencies:
no
docc:
auto
test_basis:
cc-pVDZ cc-pVDZ
checkpoint:
no
symmetry:
c2v
socc:
auto
fzv:
0
test_method:
mp2-r12/a mp2-r12/a'
label:
water mp2-r12 test series
optimize:
no
molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

mpqc-2.3.1/src/bin/mpqc/validate/ref/mp2r12_mp2r12slasha10ccpvdzccpvdzc2v.in0000644001335200001440000000327610250460750025757 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water mp2-r12 test series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  integrals: ()
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    stdapprox = "A"
    integrals: ()
    nfzc = 1
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "DZ (Dunning)"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/mp2r12_mp2r12slasha10ccpvdzccpvdzc2v.out0000644001335200001440000003221310250460750026151 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.2.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Tue Aug  5 15:49:19 2003

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/dz_LdunningR.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):      8     0     4     2
      Maximum orthogonalization residual = 3.50763
      Minimum orthogonalization residual = 0.0574104
      docc = [ 3 0 1 1 ]
      nbasis = 14

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 519368 bytes
      integral cache = 31478952 bytes
      nuclear repulsion energy =    9.1571164588

                      4284 integrals
      iter     1 energy =  -75.6929826973 delta = 2.35942e-01
                      4284 integrals
      iter     2 energy =  -75.9969199201 delta = 5.90609e-02
                      4284 integrals
      iter     3 energy =  -76.0095041153 delta = 1.43489e-02
                      4284 integrals
      iter     4 energy =  -76.0104942081 delta = 5.95029e-03
                      4284 integrals
      iter     5 energy =  -76.0106554883 delta = 1.61684e-03
                      4284 integrals
      iter     6 energy =  -76.0106673002 delta = 6.25926e-04
                      4284 integrals
      iter     7 energy =  -76.0106682882 delta = 2.13656e-04
                      4284 integrals
      iter     8 energy =  -76.0106683083 delta = 3.37517e-05
                      4284 integrals
      iter     9 energy =  -76.0106683092 delta = 6.20338e-06
                      4284 integrals
      iter    10 energy =  -76.0106683092 delta = 1.59873e-06

      HOMO is     1  B2 =  -0.504005
      LUMO is     4  A1 =   0.218660

      total scf energy =  -76.0106683092

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):     11     2     7     4
        Maximum orthogonalization residual = 3.66509
        Minimum orthogonalization residual = 0.0352018
        The number of electrons in the projected density = 9.99253

  docc = [ 3 0 1 1 ]
  nbasis = 24

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = mp2r12_mp2r12slasha10ccpvdzccpvdzc2v
    restart_file  = mp2r12_mp2r12slasha10ccpvdzccpvdzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 1604320 bytes
  integral cache = 30390880 bytes
  nuclear repulsion energy =    9.1571164588

                 31972 integrals
  iter     1 energy =  -75.9894459794 delta = 1.63329e-01
                 31972 integrals
  iter     2 energy =  -76.0251605458 delta = 1.17686e-02
                 31972 integrals
  iter     3 energy =  -76.0258587095 delta = 1.94237e-03
                 31972 integrals
  iter     4 energy =  -76.0258857767 delta = 4.37784e-04
                 31972 integrals
  iter     5 energy =  -76.0258879700 delta = 1.05751e-04
                 31972 integrals
  iter     6 energy =  -76.0258882354 delta = 4.25530e-05
                 31972 integrals
  iter     7 energy =  -76.0258882399 delta = 5.95052e-06
                 31972 integrals
  iter     8 energy =  -76.0258882402 delta = 2.04017e-06
                 31972 integrals
  iter     9 energy =  -76.0258882403 delta = 3.87937e-07
                 31972 integrals
  iter    10 energy =  -76.0258882403 delta = 5.58911e-08
                 31972 integrals
  iter    11 energy =  -76.0258882403 delta = 1.32442e-08

  HOMO is     1  B2 =  -0.491067
  LUMO is     4  A1 =   0.185922

  total scf energy =  -76.0258882403

  Entered SBS A intermediates evaluator
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1746496 Bytes
  Total memory used per node:     2117440 Bytes
  Memory required for one pass:   2117440 Bytes
  Minimum memory required:        1839232 Bytes
  Batch size:                     4
   npass  rest  nbasis  nshell  nfuncmax
    1      0     24       11       5  
   nocc   nvir   nfzc   nfzv
    5      19     1      0   
  Memory used for integral storage:       1731520 Bytes
  Size of global distributed array:       221184 Bytes
  Will hold transformed integrals in memory
  Beginning pass 1
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  1.5% complete
    working on shell pair (  3   0), 10.6% complete
    working on shell pair (  4   2), 19.7% complete
    working on shell pair (  5   3), 28.8% complete
    working on shell pair (  6   3), 37.9% complete
    working on shell pair (  7   2), 47.0% complete
    working on shell pair (  8   0), 56.1% complete
    working on shell pair (  8   6), 65.2% complete
    working on shell pair (  9   3), 74.2% complete
    working on shell pair (  9   9), 83.3% complete
    working on shell pair ( 10   5), 92.4% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.

  Basis Set completeness diagnostics:
    -Tr(V)/Tr(B) for alpha-alpha pairs:    0.091180
    -Tr(V)/Tr(B) for alpha-beta pairs:    0.168032

  Alpha-alpha MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.003960461   -0.001363625   -0.005324085
      3       1     -0.003747485   -0.001808019   -0.005555504
      3       2     -0.012542918   -0.002215192   -0.014758110
      4       1     -0.003902777   -0.002368798   -0.006271575
      4       2     -0.013243015   -0.002380362   -0.015623377
      4       3     -0.013233124   -0.002591088   -0.015824213

  Alpha-beta MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.008947046   -0.004222313   -0.013169359
      1       2     -0.007126329   -0.003740963   -0.010867292
      1       3     -0.005670300   -0.003832692   -0.009502993
      1       4     -0.005513297   -0.004625758   -0.010139055
      2       1     -0.007126329   -0.003740963   -0.010867292
      2       2     -0.019751020   -0.004894918   -0.024645938
      2       3     -0.009497153   -0.002458956   -0.011956109
      2       4     -0.007762950   -0.004047463   -0.011810412
      3       1     -0.005670300   -0.003832692   -0.009502993
      3       2     -0.009497153   -0.002458956   -0.011956109
      3       3     -0.017329041   -0.008050653   -0.025379694
      3       4     -0.008329162   -0.005626490   -0.013955651
      4       1     -0.005513297   -0.004625758   -0.010139055
      4       2     -0.007762950   -0.004047463   -0.011810412
      4       3     -0.008329162   -0.005626490   -0.013955651
      4       4     -0.016925640   -0.009451340   -0.026376980

  RHF energy [au]:                            -76.025888240260
  MP2 correlation energy [au]:                 -0.201380908046
  (MBPT2)-R12/ A correlation energy [au]:      -0.088010951364
  MBPT2-R12/ A correlation energy [au]:        -0.289391859409
  MBPT2-R12/ A energy [au]:                   -76.315280099670

Value of the MolecularEnergy:  -76.3152800997

  MBPT2_R12:
    Standard Approximation: A
    Spin-adapted algorithm: false
    Transformed Integrals file: /tmp/r12ints.dat

    Auxiliary Basis:
      GaussianBasisSet:
        nbasis = 24
        nshell = 11
        nprim  = 24
        name = "cc-pVDZ"

    MBPT2:
      Function Parameters:
        value_accuracy    = 1.718623e-07 (1.000000e-06) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecular Coordinates:
        IntMolecularCoor Parameters:
          update_bmat = no
          scale_bonds = 1
          scale_bends = 1
          scale_tors = 1
          scale_outs = 1
          symmetry_tolerance = 1.000000e-05
          simple_tolerance = 1.000000e-03
          coordinate_tolerance = 1.000000e-07
          have_fixed_values = 0
          max_update_steps = 100
          max_update_disp = 0.500000
          have_fixed_values = 0

        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3693729440]
             2     H [    0.7839758990     0.0000000000    -0.1846864720]
             3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

        Bonds:
          STRE       s1     0.96000    1    2         O-H
          STRE       s2     0.96000    1    3         O-H
        Bends:
          BEND       b1   109.50000    2    1    3      H-O-H

        SymmMolecularCoor Parameters:
          change_coordinates = no
          transform_hessian = yes
          max_kappa2 = 10.000000

      GaussianBasisSet:
        nbasis = 24
        nshell = 11
        nprim  = 24
        name = "cc-pVDZ"
      Reference Wavefunction:
        Function Parameters:
          value_accuracy    = 1.718623e-09 (1.000000e-08) (computed)
          gradient_accuracy = 0.000000e+00 (1.000000e-06)
          hessian_accuracy  = 0.000000e+00 (1.000000e-04)

        Molecule:
          Molecular formula: H2O
          molecule: (
            symmetry = c2v
            unit = "angstrom"
            {  n atoms                        geometry                     }={
               1     O [    0.0000000000     0.0000000000     0.3693729440]
               2     H [    0.7839758990     0.0000000000    -0.1846864720]
               3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
            }
          )
          Atomic Masses:
             15.99491    1.00783    1.00783

        GaussianBasisSet:
          nbasis = 24
          nshell = 11
          nprim  = 24
          name = "cc-pVDZ"
        SCF Parameters:
          maxiter = 40
          density_reset_frequency = 10
          savestate_iter = 0
          savestate_frequency = 1
          level_shift = 0.000000

        CLSCF Parameters:
          charge = 0
          ndocc = 5
          docc = [ 3 0 1 1 ]


  The following keywords in "mp2r12_mp2r12slasha10ccpvdzccpvdzc2v.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                 CPU Wall
mpqc:                           1.69 1.72
  calc:                         1.45 1.48
    mp2-r12/a energy:           1.45 1.48
      mp2-r12/a pair energies:  0.00 0.00
      r12a-sbs-mem:             0.37 0.38
        mp2-r12/a passes:       0.37 0.37
          3. q.t.:              0.00 0.00
          4. q.t.:              0.00 0.00
          MO ints store:        0.00 0.00
          compute emp2:         0.00 0.00
          grt+1.qt+2.qt:        0.36 0.37
        mp2-r12a intermeds:     0.00 0.00
          MO ints contraction:  0.00 0.00
          MO ints retrieve:     0.00 0.00
      vector:                   1.07 1.09
        density:                0.00 0.00
        evals:                  0.00 0.00
        extrap:                 0.01 0.01
        fock:                   1.06 1.08
          accum:                0.00 0.00
          ao_gmat:              1.01 1.04
            start thread:       1.01 1.03
            stop thread:        0.00 0.00
          init pmax:            0.00 0.00
          local data:           0.00 0.00
          setup:                0.01 0.02
          sum:                  0.00 0.00
          symm:                 0.02 0.02
  input:                        0.24 0.24
    vector:                     0.16 0.16
      density:                  0.00 0.00
      evals:                    0.00 0.00
      extrap:                   0.00 0.01
      fock:                     0.15 0.15
        accum:                  0.00 0.00
        ao_gmat:                0.12 0.12
          start thread:         0.12 0.12
          stop thread:          0.00 0.00
        init pmax:              0.00 0.00
        local data:             0.00 0.00
        setup:                  0.01 0.01
        sum:                    0.00 0.00
        symm:                   0.01 0.01

  End Time: Tue Aug  5 15:49:21 2003

mpqc-2.3.1/src/bin/mpqc/validate/ref/mp2r12_mp2r12slasha10ccpvdzccpvdzc2v.qci0000644001335200001440000000074710250460750026125 0ustar  cljanssuserstest_auxbasis:
cc-pVDZ aug-cc-pVDZ
fixed:

test_symmetry:
c2v
followed:

state:
1
fzc:
1
basis:
cc-pVDZ
method:
mp2-r12/a
auxbasis:
cc-pVDZ
test_calc:
energy
test_fzc:
0 1
restart:
no
grid:
default
frequencies:
no
docc:
auto
test_basis:
cc-pVDZ cc-pVDZ
checkpoint:
no
symmetry:
c2v
socc:
auto
fzv:
0
test_method:
mp2-r12/a mp2-r12/a'
label:
water mp2-r12 test series
optimize:
no
molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

mpqc-2.3.1/src/bin/mpqc/validate/ref/mp2r12_mp2r12slashaprime00ccpvdzaugccpvdzc2v.in0000644001335200001440000000344010250460750027501 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water mp2-r12 test series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  integrals: ()
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    stdapprox = "A'"
    integrals: ()
    nfzc = 0
    aux_basis: (
      name = "aug-cc-pVDZ"
      molecule = $:molecule
    )

    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "DZ (Dunning)"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/mp2r12_mp2r12slashaprime00ccpvdzaugccpvdzc2v.out0000644001335200001440000004542210250460750027710 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.2.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Tue Aug  5 15:49:21 2003

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/dz_LdunningR.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):      8     0     4     2
      Maximum orthogonalization residual = 3.50763
      Minimum orthogonalization residual = 0.0574104
      docc = [ 3 0 1 1 ]
      nbasis = 14

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 519368 bytes
      integral cache = 31478952 bytes
      nuclear repulsion energy =    9.1571164588

                      4284 integrals
      iter     1 energy =  -75.6929826973 delta = 2.35942e-01
                      4284 integrals
      iter     2 energy =  -75.9969199201 delta = 5.90609e-02
                      4284 integrals
      iter     3 energy =  -76.0095041153 delta = 1.43489e-02
                      4284 integrals
      iter     4 energy =  -76.0104942081 delta = 5.95029e-03
                      4284 integrals
      iter     5 energy =  -76.0106554883 delta = 1.61684e-03
                      4284 integrals
      iter     6 energy =  -76.0106673002 delta = 6.25926e-04
                      4284 integrals
      iter     7 energy =  -76.0106682882 delta = 2.13656e-04
                      4284 integrals
      iter     8 energy =  -76.0106683083 delta = 3.37517e-05
                      4284 integrals
      iter     9 energy =  -76.0106683092 delta = 6.20338e-06
                      4284 integrals
      iter    10 energy =  -76.0106683092 delta = 1.59873e-06

      HOMO is     1  B2 =  -0.504005
      LUMO is     4  A1 =   0.218660

      total scf energy =  -76.0106683092

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):     11     2     7     4
        Maximum orthogonalization residual = 3.66509
        Minimum orthogonalization residual = 0.0352018
        The number of electrons in the projected density = 9.99253

  docc = [ 3 0 1 1 ]
  nbasis = 24
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvdz.kv.

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = mp2r12_mp2r12slashaprime00ccpvdzaugccpvdzc2v
    restart_file  = mp2r12_mp2r12slashaprime00ccpvdzaugccpvdzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 1604320 bytes
  integral cache = 30390880 bytes
  nuclear repulsion energy =    9.1571164588

                 31972 integrals
  iter     1 energy =  -75.9894459794 delta = 1.63329e-01
                 31972 integrals
  iter     2 energy =  -76.0251605458 delta = 1.17686e-02
                 31972 integrals
  iter     3 energy =  -76.0258587095 delta = 1.94237e-03
                 31972 integrals
  iter     4 energy =  -76.0258857767 delta = 4.37784e-04
                 31972 integrals
  iter     5 energy =  -76.0258879700 delta = 1.05751e-04
                 31972 integrals
  iter     6 energy =  -76.0258882354 delta = 4.25530e-05
                 31972 integrals
  iter     7 energy =  -76.0258882399 delta = 5.95052e-06
                 31972 integrals
  iter     8 energy =  -76.0258882402 delta = 2.04017e-06
                 31972 integrals
  iter     9 energy =  -76.0258882403 delta = 3.87937e-07
                 31972 integrals
  iter    10 energy =  -76.0258882403 delta = 5.58911e-08
                 31972 integrals
  iter    11 energy =  -76.0258882403 delta = 1.32442e-08

  HOMO is     1  B2 =  -0.491067
  LUMO is     4  A1 =   0.185922

  total scf energy =  -76.0258882403

  Entered SBS A intermediates evaluator
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1746496 Bytes
  Total memory used per node:     2308096 Bytes
  Memory required for one pass:   2308096 Bytes
  Minimum memory required:        1858816 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     24       11       5  
   nocc   nvir   nfzc   nfzv
    5      19     0      0   
  Memory used for integral storage:       1731520 Bytes
  Size of global distributed array:       345600 Bytes
  Will hold transformed integrals in memory
  Beginning pass 1
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  1.5% complete
    working on shell pair (  3   0), 10.6% complete
    working on shell pair (  4   2), 19.7% complete
    working on shell pair (  5   3), 28.8% complete
    working on shell pair (  6   3), 37.9% complete
    working on shell pair (  7   2), 47.0% complete
    working on shell pair (  8   0), 56.1% complete
    working on shell pair (  8   6), 65.2% complete
    working on shell pair (  9   3), 74.2% complete
    working on shell pair (  9   9), 83.3% complete
    working on shell pair ( 10   5), 92.4% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.

  Entered ABS A intermediates evaluator
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1766664 Bytes
  Total memory used per node:     2048504 Bytes
  Memory required for one pass:   2048504 Bytes
  Minimum memory required:        1824504 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax  nbasis(ABS) nshell(ABS) nfuncmax(ABS)
    1      0     24       11       5     41           18           5  
   nocc   nvir   nfzc   nfzv
    5      19     0      0   
  Using canonical orthogonalization.
  n(basis):     18     4    12     7
  Maximum orthogonalization residual = 5.65442
  Minimum orthogonalization residual = 0.00288355
  Memory used for integral storage:       1738240 Bytes
  Size of global distributed array:       164000 Bytes
  Will hold transformed integrals in memory
  Beginning pass 1
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  0.5% complete
    working on shell pair (  1   1), 10.1% complete
    working on shell pair (  2   2), 19.7% complete
    working on shell pair (  3   3), 29.3% complete
    working on shell pair (  4   4), 38.9% complete
    working on shell pair (  5   5), 48.5% complete
    working on shell pair (  6   6), 58.1% complete
    working on shell pair (  7   7), 67.7% complete
    working on shell pair (  8   8), 77.3% complete
    working on shell pair (  9   9), 86.9% complete
    working on shell pair ( 10  10), 96.5% complete
  End of loop over shells
  Begin fourth q.t.
  End of fourth q.t.

  Basis Set completeness diagnostics:
    -Tr(V)/Tr(B) for alpha-alpha pairs:    0.069982
    -Tr(V)/Tr(B) for alpha-beta pairs:    0.146712

  Alpha-alpha MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.000022444   -0.004789482   -0.004811925
      3       1     -0.000234727   -0.002097794   -0.002332521
      3       2     -0.003960461   -0.002408720   -0.006369181
      4       1     -0.000264442   -0.003295913   -0.003560354
      4       2     -0.003747485   -0.002769336   -0.006516821
      4       3     -0.012542918   -0.002085151   -0.014628069
      5       1     -0.000289040   -0.003545596   -0.003834636
      5       2     -0.003902777   -0.003157390   -0.007060167
      5       3     -0.013243015   -0.002184662   -0.015427676
      5       4     -0.013233124   -0.002632043   -0.015865167

  Alpha-beta MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.000427901   -0.217279931   -0.217707833
      1       2     -0.000129905   -0.014259062   -0.014388967
      1       3     -0.000116259   -0.001988177   -0.002104436
      1       4     -0.000149795   -0.004624395   -0.004774190
      1       5     -0.000151731   -0.003661184   -0.003812915
      2       1     -0.000129905   -0.014259062   -0.014388967
      2       2     -0.008947046   -0.012530345   -0.021477390
      2       3     -0.007126329   -0.006180880   -0.013307209
      2       4     -0.005670300   -0.006398620   -0.012068920
      2       5     -0.005513297   -0.007379313   -0.012892611
      3       1     -0.000116259   -0.001988177   -0.002104436
      3       2     -0.007126329   -0.006180880   -0.013307209
      3       3     -0.019751020   -0.006854538   -0.026605558
      3       4     -0.009497153   -0.002357346   -0.011854499
      3       5     -0.007762950   -0.003392967   -0.011155917
      4       1     -0.000149795   -0.004624395   -0.004774190
      4       2     -0.005670300   -0.006398620   -0.012068920
      4       3     -0.009497153   -0.002357346   -0.011854499
      4       4     -0.017329041   -0.010470319   -0.027799360
      4       5     -0.008329162   -0.004582633   -0.012911794
      5       1     -0.000151731   -0.003661184   -0.003812915
      5       2     -0.005513297   -0.007379313   -0.012892611
      5       3     -0.007762950   -0.003392967   -0.011155917
      5       4     -0.008329162   -0.004582633   -0.012911794
      5       5     -0.016925640   -0.010487241   -0.027412881

  RHF energy [au]:                            -76.025888240260
  MP2 correlation energy [au]:                 -0.203714841798
  (MBPT2)-R12/ A correlation energy [au]:      -0.396237616291
  MBPT2-R12/ A correlation energy [au]:        -0.599952458089
  MBPT2-R12/ A energy [au]:                   -76.625840698349


  Alpha-alpha MBPT2-R12/A' pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.000022444   -0.004790215   -0.004812658
      3       1     -0.000234727   -0.002182271   -0.002416998
      3       2     -0.003960461   -0.001462394   -0.005422855
      4       1     -0.000264442   -0.003330088   -0.003594530
      4       2     -0.003747485   -0.001246146   -0.004993631
      4       3     -0.012542918   -0.002003630   -0.014546548
      5       1     -0.000289040   -0.003540823   -0.003829864
      5       2     -0.003902777   -0.002125789   -0.006028566
      5       3     -0.013243015   -0.002184662   -0.015427676
      5       4     -0.013233124   -0.002588991   -0.015822115

  Alpha-beta MBPT2-R12/A' pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.000427901   -0.106592972   -0.107020873
      1       2     -0.000129905   -0.010361466   -0.010491371
      1       3     -0.000116259   -0.001848395   -0.001964654
      1       4     -0.000149795   -0.003716307   -0.003866102
      1       5     -0.000151731   -0.003282943   -0.003434674
      2       1     -0.000129905   -0.010361466   -0.010491371
      2       2     -0.008947046   -0.003873929   -0.012820975
      2       3     -0.007126329   -0.005234571   -0.012360900
      2       4     -0.005670300   -0.004894077   -0.010564377
      2       5     -0.005513297   -0.002593984   -0.008107281
      3       1     -0.000116259   -0.001848395   -0.001964654
      3       2     -0.007126329   -0.005234571   -0.012360900
      3       3     -0.019751020   -0.005034620   -0.024785640
      3       4     -0.009497153   -0.002317181   -0.011814334
      3       5     -0.007762950   -0.003392967   -0.011155917
      4       1     -0.000149795   -0.003716307   -0.003866102
      4       2     -0.005670300   -0.004894077   -0.010564377
      4       3     -0.009497153   -0.002317181   -0.011814334
      4       4     -0.017329041   -0.006276002   -0.023605042
      4       5     -0.008329162   -0.004258780   -0.012587941
      5       1     -0.000151731   -0.003282943   -0.003434674
      5       2     -0.005513297   -0.002593984   -0.008107281
      5       3     -0.007762950   -0.003392967   -0.011155917
      5       4     -0.008329162   -0.004258780   -0.012587941
      5       5     -0.016925640   -0.007875560   -0.024801200

  RHF energy [au]:                            -76.025888240260
  MP2 correlation energy [au]:                 -0.203714841798
  (MBPT2)-R12/A' correlation energy [au]:      -0.238909435390
  MBPT2-R12/A' correlation energy [au]:        -0.442624277188
  MBPT2-R12/A' energy [au]:                   -76.468512517449

Value of the MolecularEnergy:  -76.4685125174

  MBPT2_R12:
    Standard Approximation: A'
    Spin-adapted algorithm: false
    Transformed Integrals file: /tmp/r12ints.dat

    Auxiliary Basis:
      GaussianBasisSet:
        nbasis = 41
        nshell = 18
        nprim  = 31
        name = "aug-cc-pVDZ"

    MBPT2:
      Function Parameters:
        value_accuracy    = 1.718623e-07 (1.000000e-06) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecular Coordinates:
        IntMolecularCoor Parameters:
          update_bmat = no
          scale_bonds = 1
          scale_bends = 1
          scale_tors = 1
          scale_outs = 1
          symmetry_tolerance = 1.000000e-05
          simple_tolerance = 1.000000e-03
          coordinate_tolerance = 1.000000e-07
          have_fixed_values = 0
          max_update_steps = 100
          max_update_disp = 0.500000
          have_fixed_values = 0

        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3693729440]
             2     H [    0.7839758990     0.0000000000    -0.1846864720]
             3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

        Bonds:
          STRE       s1     0.96000    1    2         O-H
          STRE       s2     0.96000    1    3         O-H
        Bends:
          BEND       b1   109.50000    2    1    3      H-O-H

        SymmMolecularCoor Parameters:
          change_coordinates = no
          transform_hessian = yes
          max_kappa2 = 10.000000

      GaussianBasisSet:
        nbasis = 24
        nshell = 11
        nprim  = 24
        name = "cc-pVDZ"
      Reference Wavefunction:
        Function Parameters:
          value_accuracy    = 1.718623e-09 (1.000000e-08) (computed)
          gradient_accuracy = 0.000000e+00 (1.000000e-06)
          hessian_accuracy  = 0.000000e+00 (1.000000e-04)

        Molecule:
          Molecular formula: H2O
          molecule: (
            symmetry = c2v
            unit = "angstrom"
            {  n atoms                        geometry                     }={
               1     O [    0.0000000000     0.0000000000     0.3693729440]
               2     H [    0.7839758990     0.0000000000    -0.1846864720]
               3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
            }
          )
          Atomic Masses:
             15.99491    1.00783    1.00783

        GaussianBasisSet:
          nbasis = 24
          nshell = 11
          nprim  = 24
          name = "cc-pVDZ"
        SCF Parameters:
          maxiter = 40
          density_reset_frequency = 10
          savestate_iter = 0
          savestate_frequency = 1
          level_shift = 0.000000

        CLSCF Parameters:
          charge = 0
          ndocc = 5
          docc = [ 3 0 1 1 ]


  The following keywords in "mp2r12_mp2r12slashaprime00ccpvdzaugccpvdzc2v.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                  CPU Wall
mpqc:                            2.58 2.63
  calc:                          2.32 2.37
    mp2-r12/a energy:            2.32 2.37
      mp2-r12/a pair energies:   0.00 0.00
      mp2-r12/a' pair energies:  0.04 0.03
      r12a-abs-mem:              0.81 0.83
        mp2-r12/a passes:        0.79 0.81
          4. q.t.:               0.00 0.00
          MO ints store:         0.00 0.00
          grt+1.qt+2.qt:         0.79 0.81
        mp2-r12a intermeds:      0.00 0.00
          MO ints contraction:   0.00 0.00
          MO ints retrieve:      0.00 0.00
      r12a-sbs-mem:              0.39 0.40
        mp2-r12/a passes:        0.38 0.39
          3. q.t.:               0.00 0.00
          4. q.t.:               0.00 0.00
          MO ints store:         0.00 0.00
          compute emp2:          0.00 0.00
          grt+1.qt+2.qt:         0.37 0.38
        mp2-r12a intermeds:      0.01 0.01
          MO ints contraction:   0.01 0.01
          MO ints retrieve:      0.00 0.00
      vector:                    1.08 1.10
        density:                 0.00 0.00
        evals:                   0.01 0.00
        extrap:                  0.01 0.01
        fock:                    1.06 1.08
          accum:                 0.00 0.00
          ao_gmat:               1.02 1.04
            start thread:        1.02 1.04
            stop thread:         0.00 0.00
          init pmax:             0.00 0.00
          local data:            0.00 0.00
          setup:                 0.02 0.02
          sum:                   0.00 0.00
          symm:                  0.02 0.02
  input:                         0.26 0.26
    vector:                      0.16 0.16
      density:                   0.00 0.00
      evals:                     0.00 0.00
      extrap:                    0.01 0.00
      fock:                      0.15 0.15
        accum:                   0.00 0.00
        ao_gmat:                 0.13 0.13
          start thread:          0.13 0.13
          stop thread:           0.00 0.00
        init pmax:               0.00 0.00
        local data:              0.00 0.00
        setup:                   0.01 0.01
        sum:                     0.00 0.00
        symm:                    0.01 0.01

  End Time: Tue Aug  5 15:49:24 2003

mpqc-2.3.1/src/bin/mpqc/validate/ref/mp2r12_mp2r12slashaprime00ccpvdzaugccpvdzc2v.qci0000644001335200001440000000075410250460751027655 0ustar  cljanssuserstest_auxbasis:
cc-pVDZ aug-cc-pVDZ
fixed:

test_symmetry:
c2v
followed:

state:
1
fzc:
0
basis:
cc-pVDZ
method:
mp2-r12/a'
auxbasis:
aug-cc-pVDZ
test_calc:
energy
test_fzc:
0 1
restart:
no
grid:
default
frequencies:
no
docc:
auto
test_basis:
cc-pVDZ cc-pVDZ
checkpoint:
no
symmetry:
c2v
socc:
auto
fzv:
0
test_method:
mp2-r12/a mp2-r12/a'
label:
water mp2-r12 test series
optimize:
no
molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

mpqc-2.3.1/src/bin/mpqc/validate/ref/mp2r12_mp2r12slashaprime00ccpvdzccpvdzc2v.in0000644001335200001440000000327710250460751027015 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water mp2-r12 test series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  integrals: ()
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    stdapprox = "A'"
    integrals: ()
    nfzc = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "DZ (Dunning)"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/mp2r12_mp2r12slashaprime00ccpvdzccpvdzc2v.out0000644001335200001440000004152010250460751027207 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.2.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Tue Aug  5 15:49:24 2003

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/dz_LdunningR.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):      8     0     4     2
      Maximum orthogonalization residual = 3.50763
      Minimum orthogonalization residual = 0.0574104
      docc = [ 3 0 1 1 ]
      nbasis = 14

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 519368 bytes
      integral cache = 31478952 bytes
      nuclear repulsion energy =    9.1571164588

                      4284 integrals
      iter     1 energy =  -75.6929826973 delta = 2.35942e-01
                      4284 integrals
      iter     2 energy =  -75.9969199201 delta = 5.90609e-02
                      4284 integrals
      iter     3 energy =  -76.0095041153 delta = 1.43489e-02
                      4284 integrals
      iter     4 energy =  -76.0104942081 delta = 5.95029e-03
                      4284 integrals
      iter     5 energy =  -76.0106554883 delta = 1.61684e-03
                      4284 integrals
      iter     6 energy =  -76.0106673002 delta = 6.25926e-04
                      4284 integrals
      iter     7 energy =  -76.0106682882 delta = 2.13656e-04
                      4284 integrals
      iter     8 energy =  -76.0106683083 delta = 3.37517e-05
                      4284 integrals
      iter     9 energy =  -76.0106683092 delta = 6.20338e-06
                      4284 integrals
      iter    10 energy =  -76.0106683092 delta = 1.59873e-06

      HOMO is     1  B2 =  -0.504005
      LUMO is     4  A1 =   0.218660

      total scf energy =  -76.0106683092

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):     11     2     7     4
        Maximum orthogonalization residual = 3.66509
        Minimum orthogonalization residual = 0.0352018
        The number of electrons in the projected density = 9.99253

  docc = [ 3 0 1 1 ]
  nbasis = 24

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = mp2r12_mp2r12slashaprime00ccpvdzccpvdzc2v
    restart_file  = mp2r12_mp2r12slashaprime00ccpvdzccpvdzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 1604320 bytes
  integral cache = 30390880 bytes
  nuclear repulsion energy =    9.1571164588

                 31972 integrals
  iter     1 energy =  -75.9894459794 delta = 1.63329e-01
                 31972 integrals
  iter     2 energy =  -76.0251605458 delta = 1.17686e-02
                 31972 integrals
  iter     3 energy =  -76.0258587095 delta = 1.94237e-03
                 31972 integrals
  iter     4 energy =  -76.0258857767 delta = 4.37784e-04
                 31972 integrals
  iter     5 energy =  -76.0258879700 delta = 1.05751e-04
                 31972 integrals
  iter     6 energy =  -76.0258882354 delta = 4.25530e-05
                 31972 integrals
  iter     7 energy =  -76.0258882399 delta = 5.95052e-06
                 31972 integrals
  iter     8 energy =  -76.0258882402 delta = 2.04017e-06
                 31972 integrals
  iter     9 energy =  -76.0258882403 delta = 3.87937e-07
                 31972 integrals
  iter    10 energy =  -76.0258882403 delta = 5.58911e-08
                 31972 integrals
  iter    11 energy =  -76.0258882403 delta = 1.32442e-08

  HOMO is     1  B2 =  -0.491067
  LUMO is     4  A1 =   0.185922

  total scf energy =  -76.0258882403

  Entered SBS A intermediates evaluator
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1746496 Bytes
  Total memory used per node:     2308096 Bytes
  Memory required for one pass:   2308096 Bytes
  Minimum memory required:        1858816 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     24       11       5  
   nocc   nvir   nfzc   nfzv
    5      19     0      0   
  Memory used for integral storage:       1731520 Bytes
  Size of global distributed array:       345600 Bytes
  Will hold transformed integrals in memory
  Beginning pass 1
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  1.5% complete
    working on shell pair (  3   0), 10.6% complete
    working on shell pair (  4   2), 19.7% complete
    working on shell pair (  5   3), 28.8% complete
    working on shell pair (  6   3), 37.9% complete
    working on shell pair (  7   2), 47.0% complete
    working on shell pair (  8   0), 56.1% complete
    working on shell pair (  8   6), 65.2% complete
    working on shell pair (  9   3), 74.2% complete
    working on shell pair (  9   9), 83.3% complete
    working on shell pair ( 10   5), 92.4% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.

  Basis Set completeness diagnostics:
    -Tr(V)/Tr(B) for alpha-alpha pairs:    0.066312
    -Tr(V)/Tr(B) for alpha-beta pairs:    0.145067

  Alpha-alpha MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.000022444   -0.004660911   -0.004683354
      3       1     -0.000234727   -0.002114530   -0.002349258
      3       2     -0.003960461   -0.002165920   -0.006126381
      4       1     -0.000264442   -0.002127523   -0.002391965
      4       2     -0.003747485   -0.002497287   -0.006244772
      4       3     -0.012542918   -0.002301250   -0.014844168
      5       1     -0.000289040   -0.001873172   -0.002162212
      5       2     -0.003902777   -0.002824889   -0.006727665
      5       3     -0.013243015   -0.002380362   -0.015623377
      5       4     -0.013233124   -0.002602685   -0.015835809

  Alpha-beta MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.000427901   -0.228976094   -0.229403995
      1       2     -0.000129905   -0.014032973   -0.014162878
      1       3     -0.000116259   -0.001953795   -0.002070054
      1       4     -0.000149795   -0.003048044   -0.003197839
      1       5     -0.000151731   -0.001932187   -0.002083917
      2       1     -0.000129905   -0.014032973   -0.014162878
      2       2     -0.008947046   -0.015172601   -0.024119647
      2       3     -0.007126329   -0.005671197   -0.012797526
      2       4     -0.005670300   -0.005925775   -0.011596075
      2       5     -0.005513297   -0.006593939   -0.012107236
      3       1     -0.000116259   -0.001953795   -0.002070054
      3       2     -0.007126329   -0.005671197   -0.012797526
      3       3     -0.019751020   -0.008172770   -0.027923790
      3       4     -0.009497153   -0.002521218   -0.012018372
      3       5     -0.007762950   -0.004047463   -0.011810412
      4       1     -0.000149795   -0.003048044   -0.003197839
      4       2     -0.005670300   -0.005925775   -0.011596075
      4       3     -0.009497153   -0.002521218   -0.012018372
      4       4     -0.017329041   -0.013083026   -0.030412067
      4       5     -0.008329162   -0.005997920   -0.014327081
      5       1     -0.000151731   -0.001932187   -0.002083917
      5       2     -0.005513297   -0.006593939   -0.012107236
      5       3     -0.007762950   -0.004047463   -0.011810412
      5       4     -0.008329162   -0.005997920   -0.014327081
      5       5     -0.016925640   -0.012189822   -0.029115462

  RHF energy [au]:                            -76.025888240260
  MP2 correlation energy [au]:                 -0.203714841798
  (MBPT2)-R12/ A correlation energy [au]:      -0.406591861886
  MBPT2-R12/ A correlation energy [au]:        -0.610306703684
  MBPT2-R12/ A energy [au]:                   -76.636194943945


  Alpha-alpha MBPT2-R12/A' pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.000022444   -0.004621336   -0.004643779
      3       1     -0.000234727   -0.002122090   -0.002356818
      3       2     -0.003960461   -0.001529842   -0.005490302
      4       1     -0.000264442   -0.002154942   -0.002419383
      4       2     -0.003747485   -0.001788909   -0.005536395
      4       3     -0.012542918   -0.002233963   -0.014776881
      5       1     -0.000289040   -0.001886383   -0.002175423
      5       2     -0.003902777   -0.002327714   -0.006230490
      5       3     -0.013243015   -0.002380362   -0.015623377
      5       4     -0.013233124   -0.002592605   -0.015825729

  Alpha-beta MBPT2-R12/A' pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.000427901   -0.106571604   -0.106999505
      1       2     -0.000129905   -0.010036427   -0.010166332
      1       3     -0.000116259   -0.001790056   -0.001906315
      1       4     -0.000149795   -0.002649672   -0.002799467
      1       5     -0.000151731   -0.001854897   -0.002006628
      2       1     -0.000129905   -0.010036427   -0.010166332
      2       2     -0.008947046   -0.004282525   -0.013229571
      2       3     -0.007126329   -0.005271097   -0.012397426
      2       4     -0.005670300    0.019139374    0.013469074
      2       5     -0.005513297   -0.004272026   -0.009785324
      3       1     -0.000116259   -0.001790056   -0.001906315
      3       2     -0.007126329   -0.005271097   -0.012397426
      3       3     -0.019751020   -0.001576730   -0.021327750
      3       4     -0.009497153   -0.002499184   -0.011996337
      3       5     -0.007762950   -0.004047463   -0.011810412
      4       1     -0.000149795   -0.002649672   -0.002799467
      4       2     -0.005670300    0.019139374    0.013469074
      4       3     -0.009497153   -0.002499184   -0.011996337
      4       4     -0.017329041   -0.007817645   -0.025146685
      4       5     -0.008329162   -0.005575082   -0.013904244
      5       1     -0.000151731   -0.001854897   -0.002006628
      5       2     -0.005513297   -0.004272026   -0.009785324
      5       3     -0.007762950   -0.004047463   -0.011810412
      5       4     -0.008329162   -0.005575082   -0.013904244
      5       5     -0.016925640   -0.008278974   -0.025204613

  RHF energy [au]:                            -76.025888240260
  MP2 correlation energy [au]:                 -0.203714841798
  (MBPT2)-R12/A' correlation energy [au]:      -0.189878678017
  MBPT2-R12/A' correlation energy [au]:        -0.393593519816
  MBPT2-R12/A' energy [au]:                   -76.419481760076

Value of the MolecularEnergy:  -76.4194817601

  MBPT2_R12:
    Standard Approximation: A'
    Spin-adapted algorithm: false
    Transformed Integrals file: /tmp/r12ints.dat

    Auxiliary Basis:
      GaussianBasisSet:
        nbasis = 24
        nshell = 11
        nprim  = 24
        name = "cc-pVDZ"

    MBPT2:
      Function Parameters:
        value_accuracy    = 1.718623e-07 (1.000000e-06) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecular Coordinates:
        IntMolecularCoor Parameters:
          update_bmat = no
          scale_bonds = 1
          scale_bends = 1
          scale_tors = 1
          scale_outs = 1
          symmetry_tolerance = 1.000000e-05
          simple_tolerance = 1.000000e-03
          coordinate_tolerance = 1.000000e-07
          have_fixed_values = 0
          max_update_steps = 100
          max_update_disp = 0.500000
          have_fixed_values = 0

        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3693729440]
             2     H [    0.7839758990     0.0000000000    -0.1846864720]
             3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

        Bonds:
          STRE       s1     0.96000    1    2         O-H
          STRE       s2     0.96000    1    3         O-H
        Bends:
          BEND       b1   109.50000    2    1    3      H-O-H

        SymmMolecularCoor Parameters:
          change_coordinates = no
          transform_hessian = yes
          max_kappa2 = 10.000000

      GaussianBasisSet:
        nbasis = 24
        nshell = 11
        nprim  = 24
        name = "cc-pVDZ"
      Reference Wavefunction:
        Function Parameters:
          value_accuracy    = 1.718623e-09 (1.000000e-08) (computed)
          gradient_accuracy = 0.000000e+00 (1.000000e-06)
          hessian_accuracy  = 0.000000e+00 (1.000000e-04)

        Molecule:
          Molecular formula: H2O
          molecule: (
            symmetry = c2v
            unit = "angstrom"
            {  n atoms                        geometry                     }={
               1     O [    0.0000000000     0.0000000000     0.3693729440]
               2     H [    0.7839758990     0.0000000000    -0.1846864720]
               3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
            }
          )
          Atomic Masses:
             15.99491    1.00783    1.00783

        GaussianBasisSet:
          nbasis = 24
          nshell = 11
          nprim  = 24
          name = "cc-pVDZ"
        SCF Parameters:
          maxiter = 40
          density_reset_frequency = 10
          savestate_iter = 0
          savestate_frequency = 1
          level_shift = 0.000000

        CLSCF Parameters:
          charge = 0
          ndocc = 5
          docc = [ 3 0 1 1 ]


  The following keywords in "mp2r12_mp2r12slashaprime00ccpvdzccpvdzc2v.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                  CPU Wall
mpqc:                            1.72 1.75
  calc:                          1.48 1.51
    mp2-r12/a energy:            1.48 1.50
      mp2-r12/a pair energies:   0.00 0.00
      mp2-r12/a' pair energies:  0.04 0.03
      r12a-sbs-mem:              0.39 0.40
        mp2-r12/a passes:        0.38 0.39
          3. q.t.:               0.00 0.00
          4. q.t.:               0.00 0.00
          MO ints store:         0.00 0.00
          compute emp2:          0.00 0.00
          grt+1.qt+2.qt:         0.38 0.38
        mp2-r12a intermeds:      0.01 0.01
          MO ints contraction:   0.01 0.01
          MO ints retrieve:      0.00 0.00
      vector:                    1.04 1.06
        density:                 0.00 0.00
        evals:                   0.00 0.00
        extrap:                  0.00 0.01
        fock:                    1.03 1.05
          accum:                 0.00 0.00
          ao_gmat:               0.99 1.01
            start thread:        0.99 1.01
            stop thread:         0.00 0.00
          init pmax:             0.00 0.00
          local data:            0.00 0.00
          setup:                 0.01 0.01
          sum:                   0.00 0.00
          symm:                  0.02 0.02
  input:                         0.24 0.24
    vector:                      0.16 0.16
      density:                   0.00 0.00
      evals:                     0.00 0.00
      extrap:                    0.00 0.00
      fock:                      0.15 0.15
        accum:                   0.00 0.00
        ao_gmat:                 0.13 0.13
          start thread:          0.12 0.12
          stop thread:           0.00 0.00
        init pmax:               0.00 0.00
        local data:              0.00 0.00
        setup:                   0.01 0.01
        sum:                     0.00 0.00
        symm:                    0.01 0.01

  End Time: Tue Aug  5 15:49:25 2003

mpqc-2.3.1/src/bin/mpqc/validate/ref/mp2r12_mp2r12slashaprime00ccpvdzccpvdzc2v.qci0000644001335200001440000000075010250460751027154 0ustar  cljanssuserstest_auxbasis:
cc-pVDZ aug-cc-pVDZ
fixed:

test_symmetry:
c2v
followed:

state:
1
fzc:
0
basis:
cc-pVDZ
method:
mp2-r12/a'
auxbasis:
cc-pVDZ
test_calc:
energy
test_fzc:
0 1
restart:
no
grid:
default
frequencies:
no
docc:
auto
test_basis:
cc-pVDZ cc-pVDZ
checkpoint:
no
symmetry:
c2v
socc:
auto
fzv:
0
test_method:
mp2-r12/a mp2-r12/a'
label:
water mp2-r12 test series
optimize:
no
molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

mpqc-2.3.1/src/bin/mpqc/validate/ref/mp2r12_mp2r12slashaprime10ccpvdzaugccpvdzc2v.in0000644001335200001440000000344010250460751027503 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water mp2-r12 test series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  integrals: ()
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    stdapprox = "A'"
    integrals: ()
    nfzc = 1
    aux_basis: (
      name = "aug-cc-pVDZ"
      molecule = $:molecule
    )

    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "DZ (Dunning)"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/mp2r12_mp2r12slashaprime10ccpvdzaugccpvdzc2v.out0000644001335200001440000004225410250460751027712 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.2.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Tue Aug  5 15:49:25 2003

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/dz_LdunningR.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):      8     0     4     2
      Maximum orthogonalization residual = 3.50763
      Minimum orthogonalization residual = 0.0574104
      docc = [ 3 0 1 1 ]
      nbasis = 14

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 519368 bytes
      integral cache = 31478952 bytes
      nuclear repulsion energy =    9.1571164588

                      4284 integrals
      iter     1 energy =  -75.6929826973 delta = 2.35942e-01
                      4284 integrals
      iter     2 energy =  -75.9969199201 delta = 5.90609e-02
                      4284 integrals
      iter     3 energy =  -76.0095041153 delta = 1.43489e-02
                      4284 integrals
      iter     4 energy =  -76.0104942081 delta = 5.95029e-03
                      4284 integrals
      iter     5 energy =  -76.0106554883 delta = 1.61684e-03
                      4284 integrals
      iter     6 energy =  -76.0106673002 delta = 6.25926e-04
                      4284 integrals
      iter     7 energy =  -76.0106682882 delta = 2.13656e-04
                      4284 integrals
      iter     8 energy =  -76.0106683083 delta = 3.37517e-05
                      4284 integrals
      iter     9 energy =  -76.0106683092 delta = 6.20338e-06
                      4284 integrals
      iter    10 energy =  -76.0106683092 delta = 1.59873e-06

      HOMO is     1  B2 =  -0.504005
      LUMO is     4  A1 =   0.218660

      total scf energy =  -76.0106683092

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):     11     2     7     4
        Maximum orthogonalization residual = 3.66509
        Minimum orthogonalization residual = 0.0352018
        The number of electrons in the projected density = 9.99253

  docc = [ 3 0 1 1 ]
  nbasis = 24
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvdz.kv.

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = mp2r12_mp2r12slashaprime10ccpvdzaugccpvdzc2v
    restart_file  = mp2r12_mp2r12slashaprime10ccpvdzaugccpvdzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 1604320 bytes
  integral cache = 30390880 bytes
  nuclear repulsion energy =    9.1571164588

                 31972 integrals
  iter     1 energy =  -75.9894459794 delta = 1.63329e-01
                 31972 integrals
  iter     2 energy =  -76.0251605458 delta = 1.17686e-02
                 31972 integrals
  iter     3 energy =  -76.0258587095 delta = 1.94237e-03
                 31972 integrals
  iter     4 energy =  -76.0258857767 delta = 4.37784e-04
                 31972 integrals
  iter     5 energy =  -76.0258879700 delta = 1.05751e-04
                 31972 integrals
  iter     6 energy =  -76.0258882354 delta = 4.25530e-05
                 31972 integrals
  iter     7 energy =  -76.0258882399 delta = 5.95052e-06
                 31972 integrals
  iter     8 energy =  -76.0258882402 delta = 2.04017e-06
                 31972 integrals
  iter     9 energy =  -76.0258882403 delta = 3.87937e-07
                 31972 integrals
  iter    10 energy =  -76.0258882403 delta = 5.58911e-08
                 31972 integrals
  iter    11 energy =  -76.0258882403 delta = 1.32442e-08

  HOMO is     1  B2 =  -0.491067
  LUMO is     4  A1 =   0.185922

  total scf energy =  -76.0258882403

  Entered SBS A intermediates evaluator
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1746496 Bytes
  Total memory used per node:     2117440 Bytes
  Memory required for one pass:   2117440 Bytes
  Minimum memory required:        1839232 Bytes
  Batch size:                     4
   npass  rest  nbasis  nshell  nfuncmax
    1      0     24       11       5  
   nocc   nvir   nfzc   nfzv
    5      19     1      0   
  Memory used for integral storage:       1731520 Bytes
  Size of global distributed array:       221184 Bytes
  Will hold transformed integrals in memory
  Beginning pass 1
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  1.5% complete
    working on shell pair (  3   0), 10.6% complete
    working on shell pair (  4   2), 19.7% complete
    working on shell pair (  5   3), 28.8% complete
    working on shell pair (  6   3), 37.9% complete
    working on shell pair (  7   2), 47.0% complete
    working on shell pair (  8   0), 56.1% complete
    working on shell pair (  8   6), 65.2% complete
    working on shell pair (  9   3), 74.2% complete
    working on shell pair (  9   9), 83.3% complete
    working on shell pair ( 10   5), 92.4% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.

  Entered ABS A intermediates evaluator
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1766664 Bytes
  Total memory used per node:     1966264 Bytes
  Memory required for one pass:   1966264 Bytes
  Minimum memory required:        1817944 Bytes
  Batch size:                     4
   npass  rest  nbasis  nshell  nfuncmax  nbasis(ABS) nshell(ABS) nfuncmax(ABS)
    1      0     24       11       5     41           18           5  
   nocc   nvir   nfzc   nfzv
    5      19     1      0   
  Using canonical orthogonalization.
  n(basis):     18     4    12     7
  Maximum orthogonalization residual = 5.65442
  Minimum orthogonalization residual = 0.00288355
  Memory used for integral storage:       1738240 Bytes
  Size of global distributed array:       104960 Bytes
  Will hold transformed integrals in memory
  Beginning pass 1
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  0.5% complete
    working on shell pair (  1   1), 10.1% complete
    working on shell pair (  2   2), 19.7% complete
    working on shell pair (  3   3), 29.3% complete
    working on shell pair (  4   4), 38.9% complete
    working on shell pair (  5   5), 48.5% complete
    working on shell pair (  6   6), 58.1% complete
    working on shell pair (  7   7), 67.7% complete
    working on shell pair (  8   8), 77.3% complete
    working on shell pair (  9   9), 86.9% complete
    working on shell pair ( 10  10), 96.5% complete
  End of loop over shells
  Begin fourth q.t.
  End of fourth q.t.

  Basis Set completeness diagnostics:
    -Tr(V)/Tr(B) for alpha-alpha pairs:    0.089284
    -Tr(V)/Tr(B) for alpha-beta pairs:    0.161984

  Alpha-alpha MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.003960461   -0.001320330   -0.005280791
      3       1     -0.003747485   -0.001683595   -0.005431080
      3       2     -0.012542918   -0.001992856   -0.014535774
      4       1     -0.003902777   -0.002216150   -0.006118926
      4       2     -0.013243015   -0.002184662   -0.015427676
      4       3     -0.013233124   -0.002586589   -0.015819713

  Alpha-beta MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.008947046   -0.004152508   -0.013099554
      1       2     -0.007126329   -0.003853651   -0.010979980
      1       3     -0.005670300   -0.003889940   -0.009560240
      1       4     -0.005513297   -0.004666563   -0.010179860
      2       1     -0.007126329   -0.003853651   -0.010979980
      2       2     -0.019751020   -0.004663582   -0.024414602
      2       3     -0.009497153   -0.002305946   -0.011803099
      2       4     -0.007762950   -0.003392967   -0.011155917
      3       1     -0.005670300   -0.003889940   -0.009560240
      3       2     -0.009497153   -0.002305946   -0.011803099
      3       3     -0.017329041   -0.006957723   -0.024286764
      3       4     -0.008329162   -0.004363087   -0.012692249
      4       1     -0.005513297   -0.004666563   -0.010179860
      4       2     -0.007762950   -0.003392967   -0.011155917
      4       3     -0.008329162   -0.004363087   -0.012692249
      4       4     -0.016925640   -0.007869918   -0.024795558

  RHF energy [au]:                            -76.025888240260
  MP2 correlation energy [au]:                 -0.201380908046
  (MBPT2)-R12/ A correlation energy [au]:      -0.080572222742
  MBPT2-R12/ A correlation energy [au]:        -0.281953130788
  MBPT2-R12/ A energy [au]:                   -76.307841371048


  Alpha-alpha MBPT2-R12/A' pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.003960461   -0.001317756   -0.005278217
      3       1     -0.003747485   -0.001683595   -0.005431080
      3       2     -0.012542918   -0.001994326   -0.014537244
      4       1     -0.003902777   -0.002216166   -0.006118943
      4       2     -0.013243015   -0.002184662   -0.015427676
      4       3     -0.013233124   -0.002589307   -0.015822431

  Alpha-beta MBPT2-R12/A' pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.008947046   -0.003809393   -0.012756439
      1       2     -0.007126329   -0.003853955   -0.010980284
      1       3     -0.005670300   -0.003876967   -0.009547267
      1       4     -0.005513297   -0.004667061   -0.010180358
      2       1     -0.007126329   -0.003853955   -0.010980284
      2       2     -0.019751020   -0.004726766   -0.024477786
      2       3     -0.009497153   -0.002310632   -0.011807785
      2       4     -0.007762950   -0.003392967   -0.011155917
      3       1     -0.005670300   -0.003876967   -0.009547267
      3       2     -0.009497153   -0.002310632   -0.011807785
      3       3     -0.017329041   -0.007039993   -0.024369033
      3       4     -0.008329162   -0.004363060   -0.012692222
      4       1     -0.005513297   -0.004667061   -0.010180358
      4       2     -0.007762950   -0.003392967   -0.011155917
      4       3     -0.008329162   -0.004363060   -0.012692222
      4       4     -0.016925640   -0.007956595   -0.024882235

  RHF energy [au]:                            -76.025888240260
  MP2 correlation energy [au]:                 -0.201380908046
  (MBPT2)-R12/A' correlation energy [au]:      -0.080447844585
  MBPT2-R12/A' correlation energy [au]:        -0.281828752630
  MBPT2-R12/A' energy [au]:                   -76.307716992891

Value of the MolecularEnergy:  -76.3077169929

  MBPT2_R12:
    Standard Approximation: A'
    Spin-adapted algorithm: false
    Transformed Integrals file: /tmp/r12ints.dat

    Auxiliary Basis:
      GaussianBasisSet:
        nbasis = 41
        nshell = 18
        nprim  = 31
        name = "aug-cc-pVDZ"

    MBPT2:
      Function Parameters:
        value_accuracy    = 1.718623e-07 (1.000000e-06) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecular Coordinates:
        IntMolecularCoor Parameters:
          update_bmat = no
          scale_bonds = 1
          scale_bends = 1
          scale_tors = 1
          scale_outs = 1
          symmetry_tolerance = 1.000000e-05
          simple_tolerance = 1.000000e-03
          coordinate_tolerance = 1.000000e-07
          have_fixed_values = 0
          max_update_steps = 100
          max_update_disp = 0.500000
          have_fixed_values = 0

        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3693729440]
             2     H [    0.7839758990     0.0000000000    -0.1846864720]
             3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

        Bonds:
          STRE       s1     0.96000    1    2         O-H
          STRE       s2     0.96000    1    3         O-H
        Bends:
          BEND       b1   109.50000    2    1    3      H-O-H

        SymmMolecularCoor Parameters:
          change_coordinates = no
          transform_hessian = yes
          max_kappa2 = 10.000000

      GaussianBasisSet:
        nbasis = 24
        nshell = 11
        nprim  = 24
        name = "cc-pVDZ"
      Reference Wavefunction:
        Function Parameters:
          value_accuracy    = 1.718623e-09 (1.000000e-08) (computed)
          gradient_accuracy = 0.000000e+00 (1.000000e-06)
          hessian_accuracy  = 0.000000e+00 (1.000000e-04)

        Molecule:
          Molecular formula: H2O
          molecule: (
            symmetry = c2v
            unit = "angstrom"
            {  n atoms                        geometry                     }={
               1     O [    0.0000000000     0.0000000000     0.3693729440]
               2     H [    0.7839758990     0.0000000000    -0.1846864720]
               3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
            }
          )
          Atomic Masses:
             15.99491    1.00783    1.00783

        GaussianBasisSet:
          nbasis = 24
          nshell = 11
          nprim  = 24
          name = "cc-pVDZ"
        SCF Parameters:
          maxiter = 40
          density_reset_frequency = 10
          savestate_iter = 0
          savestate_frequency = 1
          level_shift = 0.000000

        CLSCF Parameters:
          charge = 0
          ndocc = 5
          docc = [ 3 0 1 1 ]


  The following keywords in "mp2r12_mp2r12slashaprime10ccpvdzaugccpvdzc2v.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                  CPU Wall
mpqc:                            2.53 2.57
  calc:                          2.27 2.32
    mp2-r12/a energy:            2.27 2.31
      mp2-r12/a pair energies:   0.00 0.00
      mp2-r12/a' pair energies:  0.01 0.01
      r12a-abs-mem:              0.78 0.79
        mp2-r12/a passes:        0.77 0.78
          4. q.t.:               0.00 0.00
          MO ints store:         0.00 0.00
          grt+1.qt+2.qt:         0.77 0.78
        mp2-r12a intermeds:      0.00 0.00
          MO ints contraction:   0.00 0.00
          MO ints retrieve:      0.00 0.00
      r12a-sbs-mem:              0.38 0.38
        mp2-r12/a passes:        0.37 0.37
          3. q.t.:               0.00 0.00
          4. q.t.:               0.00 0.00
          MO ints store:         0.00 0.00
          compute emp2:          0.00 0.00
          grt+1.qt+2.qt:         0.37 0.37
        mp2-r12a intermeds:      0.01 0.00
          MO ints contraction:   0.01 0.00
          MO ints retrieve:      0.00 0.00
      vector:                    1.10 1.13
        density:                 0.00 0.00
        evals:                   0.00 0.00
        extrap:                  0.01 0.01
        fock:                    1.09 1.11
          accum:                 0.00 0.00
          ao_gmat:               1.05 1.07
            start thread:        1.04 1.07
            stop thread:         0.00 0.00
          init pmax:             0.00 0.00
          local data:            0.00 0.00
          setup:                 0.01 0.02
          sum:                   0.00 0.00
          symm:                  0.02 0.02
  input:                         0.26 0.26
    vector:                      0.16 0.16
      density:                   0.00 0.00
      evals:                     0.00 0.00
      extrap:                    0.01 0.01
      fock:                      0.15 0.15
        accum:                   0.00 0.00
        ao_gmat:                 0.13 0.13
          start thread:          0.13 0.13
          stop thread:           0.00 0.00
        init pmax:               0.00 0.00
        local data:              0.00 0.00
        setup:                   0.01 0.01
        sum:                     0.00 0.00
        symm:                    0.01 0.01

  End Time: Tue Aug  5 15:49:28 2003

mpqc-2.3.1/src/bin/mpqc/validate/ref/mp2r12_mp2r12slashaprime10ccpvdzaugccpvdzc2v.qci0000644001335200001440000000075410250460751027656 0ustar  cljanssuserstest_auxbasis:
cc-pVDZ aug-cc-pVDZ
fixed:

test_symmetry:
c2v
followed:

state:
1
fzc:
1
basis:
cc-pVDZ
method:
mp2-r12/a'
auxbasis:
aug-cc-pVDZ
test_calc:
energy
test_fzc:
0 1
restart:
no
grid:
default
frequencies:
no
docc:
auto
test_basis:
cc-pVDZ cc-pVDZ
checkpoint:
no
symmetry:
c2v
socc:
auto
fzv:
0
test_method:
mp2-r12/a mp2-r12/a'
label:
water mp2-r12 test series
optimize:
no
molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

mpqc-2.3.1/src/bin/mpqc/validate/ref/mp2r12_mp2r12slashaprime10ccpvdzccpvdzc2v.in0000644001335200001440000000327710250460751027016 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: water mp2-r12 test series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  integrals: ()
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    stdapprox = "A'"
    integrals: ()
    nfzc = 1
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "DZ (Dunning)"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/mp2r12_mp2r12slashaprime10ccpvdzccpvdzc2v.out0000644001335200001440000003635210250460751027217 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.2.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Tue Aug  5 15:49:28 2003

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/dz_LdunningR.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):      8     0     4     2
      Maximum orthogonalization residual = 3.50763
      Minimum orthogonalization residual = 0.0574104
      docc = [ 3 0 1 1 ]
      nbasis = 14

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 519368 bytes
      integral cache = 31478952 bytes
      nuclear repulsion energy =    9.1571164588

                      4284 integrals
      iter     1 energy =  -75.6929826973 delta = 2.35942e-01
                      4284 integrals
      iter     2 energy =  -75.9969199201 delta = 5.90609e-02
                      4284 integrals
      iter     3 energy =  -76.0095041153 delta = 1.43489e-02
                      4284 integrals
      iter     4 energy =  -76.0104942081 delta = 5.95029e-03
                      4284 integrals
      iter     5 energy =  -76.0106554883 delta = 1.61684e-03
                      4284 integrals
      iter     6 energy =  -76.0106673002 delta = 6.25926e-04
                      4284 integrals
      iter     7 energy =  -76.0106682882 delta = 2.13656e-04
                      4284 integrals
      iter     8 energy =  -76.0106683083 delta = 3.37517e-05
                      4284 integrals
      iter     9 energy =  -76.0106683092 delta = 6.20338e-06
                      4284 integrals
      iter    10 energy =  -76.0106683092 delta = 1.59873e-06

      HOMO is     1  B2 =  -0.504005
      LUMO is     4  A1 =   0.218660

      total scf energy =  -76.0106683092

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):     11     2     7     4
        Maximum orthogonalization residual = 3.66509
        Minimum orthogonalization residual = 0.0352018
        The number of electrons in the projected density = 9.99253

  docc = [ 3 0 1 1 ]
  nbasis = 24

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = mp2r12_mp2r12slashaprime10ccpvdzccpvdzc2v
    restart_file  = mp2r12_mp2r12slashaprime10ccpvdzccpvdzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 1604320 bytes
  integral cache = 30390880 bytes
  nuclear repulsion energy =    9.1571164588

                 31972 integrals
  iter     1 energy =  -75.9894459794 delta = 1.63329e-01
                 31972 integrals
  iter     2 energy =  -76.0251605458 delta = 1.17686e-02
                 31972 integrals
  iter     3 energy =  -76.0258587095 delta = 1.94237e-03
                 31972 integrals
  iter     4 energy =  -76.0258857767 delta = 4.37784e-04
                 31972 integrals
  iter     5 energy =  -76.0258879700 delta = 1.05751e-04
                 31972 integrals
  iter     6 energy =  -76.0258882354 delta = 4.25530e-05
                 31972 integrals
  iter     7 energy =  -76.0258882399 delta = 5.95052e-06
                 31972 integrals
  iter     8 energy =  -76.0258882402 delta = 2.04017e-06
                 31972 integrals
  iter     9 energy =  -76.0258882403 delta = 3.87937e-07
                 31972 integrals
  iter    10 energy =  -76.0258882403 delta = 5.58911e-08
                 31972 integrals
  iter    11 energy =  -76.0258882403 delta = 1.32442e-08

  HOMO is     1  B2 =  -0.491067
  LUMO is     4  A1 =   0.185922

  total scf energy =  -76.0258882403

  Entered SBS A intermediates evaluator
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1746496 Bytes
  Total memory used per node:     2117440 Bytes
  Memory required for one pass:   2117440 Bytes
  Minimum memory required:        1839232 Bytes
  Batch size:                     4
   npass  rest  nbasis  nshell  nfuncmax
    1      0     24       11       5  
   nocc   nvir   nfzc   nfzv
    5      19     1      0   
  Memory used for integral storage:       1731520 Bytes
  Size of global distributed array:       221184 Bytes
  Will hold transformed integrals in memory
  Beginning pass 1
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  1.5% complete
    working on shell pair (  3   0), 10.6% complete
    working on shell pair (  4   2), 19.7% complete
    working on shell pair (  5   3), 28.8% complete
    working on shell pair (  6   3), 37.9% complete
    working on shell pair (  7   2), 47.0% complete
    working on shell pair (  8   0), 56.1% complete
    working on shell pair (  8   6), 65.2% complete
    working on shell pair (  9   3), 74.2% complete
    working on shell pair (  9   9), 83.3% complete
    working on shell pair ( 10   5), 92.4% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.

  Basis Set completeness diagnostics:
    -Tr(V)/Tr(B) for alpha-alpha pairs:    0.091180
    -Tr(V)/Tr(B) for alpha-beta pairs:    0.168032

  Alpha-alpha MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.003960461   -0.001363625   -0.005324085
      3       1     -0.003747485   -0.001808019   -0.005555504
      3       2     -0.012542918   -0.002215192   -0.014758110
      4       1     -0.003902777   -0.002368798   -0.006271575
      4       2     -0.013243015   -0.002380362   -0.015623377
      4       3     -0.013233124   -0.002591088   -0.015824213

  Alpha-beta MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.008947046   -0.004222313   -0.013169359
      1       2     -0.007126329   -0.003740963   -0.010867292
      1       3     -0.005670300   -0.003832692   -0.009502993
      1       4     -0.005513297   -0.004625758   -0.010139055
      2       1     -0.007126329   -0.003740963   -0.010867292
      2       2     -0.019751020   -0.004894918   -0.024645938
      2       3     -0.009497153   -0.002458956   -0.011956109
      2       4     -0.007762950   -0.004047463   -0.011810412
      3       1     -0.005670300   -0.003832692   -0.009502993
      3       2     -0.009497153   -0.002458956   -0.011956109
      3       3     -0.017329041   -0.008050653   -0.025379694
      3       4     -0.008329162   -0.005626490   -0.013955651
      4       1     -0.005513297   -0.004625758   -0.010139055
      4       2     -0.007762950   -0.004047463   -0.011810412
      4       3     -0.008329162   -0.005626490   -0.013955651
      4       4     -0.016925640   -0.009451340   -0.026376980

  RHF energy [au]:                            -76.025888240260
  MP2 correlation energy [au]:                 -0.201380908046
  (MBPT2)-R12/ A correlation energy [au]:      -0.088010951364
  MBPT2-R12/ A correlation energy [au]:        -0.289391859409
  MBPT2-R12/ A energy [au]:                   -76.315280099670


  Alpha-alpha MBPT2-R12/A' pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.003960461   -0.001357692   -0.005318153
      3       1     -0.003747485   -0.001808019   -0.005555504
      3       2     -0.012542918   -0.002218695   -0.014761613
      4       1     -0.003902777   -0.002369281   -0.006272057
      4       2     -0.013243015   -0.002380362   -0.015623377
      4       3     -0.013233124   -0.002595073   -0.015828197

  Alpha-beta MBPT2-R12/A' pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.008947046   -0.003834894   -0.012781940
      1       2     -0.007126329   -0.003747706   -0.010874035
      1       3     -0.005670300   -0.003820694   -0.009490994
      1       4     -0.005513297   -0.004625127   -0.010138424
      2       1     -0.007126329   -0.003747706   -0.010874035
      2       2     -0.019751020   -0.004939337   -0.024690357
      2       3     -0.009497153   -0.002447150   -0.011944303
      2       4     -0.007762950   -0.004047463   -0.011810412
      3       1     -0.005670300   -0.003820694   -0.009490994
      3       2     -0.009497153   -0.002447150   -0.011944303
      3       3     -0.017329041   -0.008097555   -0.025426595
      3       4     -0.008329162   -0.005634957   -0.013964119
      4       1     -0.005513297   -0.004625127   -0.010138424
      4       2     -0.007762950   -0.004047463   -0.011810412
      4       3     -0.008329162   -0.005634957   -0.013964119
      4       4     -0.016925640   -0.009506173   -0.026431812

  RHF energy [au]:                            -76.025888240260
  MP2 correlation energy [au]:                 -0.201380908046
  (MBPT2)-R12/A' correlation energy [au]:      -0.087753273836
  MBPT2-R12/A' correlation energy [au]:        -0.289134181882
  MBPT2-R12/A' energy [au]:                   -76.315022422142

Value of the MolecularEnergy:  -76.3150224221

  MBPT2_R12:
    Standard Approximation: A'
    Spin-adapted algorithm: false
    Transformed Integrals file: /tmp/r12ints.dat

    Auxiliary Basis:
      GaussianBasisSet:
        nbasis = 24
        nshell = 11
        nprim  = 24
        name = "cc-pVDZ"

    MBPT2:
      Function Parameters:
        value_accuracy    = 1.718623e-07 (1.000000e-06) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecular Coordinates:
        IntMolecularCoor Parameters:
          update_bmat = no
          scale_bonds = 1
          scale_bends = 1
          scale_tors = 1
          scale_outs = 1
          symmetry_tolerance = 1.000000e-05
          simple_tolerance = 1.000000e-03
          coordinate_tolerance = 1.000000e-07
          have_fixed_values = 0
          max_update_steps = 100
          max_update_disp = 0.500000
          have_fixed_values = 0

        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3693729440]
             2     H [    0.7839758990     0.0000000000    -0.1846864720]
             3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

        Bonds:
          STRE       s1     0.96000    1    2         O-H
          STRE       s2     0.96000    1    3         O-H
        Bends:
          BEND       b1   109.50000    2    1    3      H-O-H

        SymmMolecularCoor Parameters:
          change_coordinates = no
          transform_hessian = yes
          max_kappa2 = 10.000000

      GaussianBasisSet:
        nbasis = 24
        nshell = 11
        nprim  = 24
        name = "cc-pVDZ"
      Reference Wavefunction:
        Function Parameters:
          value_accuracy    = 1.718623e-09 (1.000000e-08) (computed)
          gradient_accuracy = 0.000000e+00 (1.000000e-06)
          hessian_accuracy  = 0.000000e+00 (1.000000e-04)

        Molecule:
          Molecular formula: H2O
          molecule: (
            symmetry = c2v
            unit = "angstrom"
            {  n atoms                        geometry                     }={
               1     O [    0.0000000000     0.0000000000     0.3693729440]
               2     H [    0.7839758990     0.0000000000    -0.1846864720]
               3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
            }
          )
          Atomic Masses:
             15.99491    1.00783    1.00783

        GaussianBasisSet:
          nbasis = 24
          nshell = 11
          nprim  = 24
          name = "cc-pVDZ"
        SCF Parameters:
          maxiter = 40
          density_reset_frequency = 10
          savestate_iter = 0
          savestate_frequency = 1
          level_shift = 0.000000

        CLSCF Parameters:
          charge = 0
          ndocc = 5
          docc = [ 3 0 1 1 ]


  The following keywords in "mp2r12_mp2r12slashaprime10ccpvdzccpvdzc2v.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                  CPU Wall
mpqc:                            1.69 1.69
  calc:                          1.45 1.45
    mp2-r12/a energy:            1.45 1.45
      mp2-r12/a pair energies:   0.00 0.00
      mp2-r12/a' pair energies:  0.01 0.01
      r12a-sbs-mem:              0.38 0.39
        mp2-r12/a passes:        0.38 0.38
          3. q.t.:               0.00 0.00
          4. q.t.:               0.00 0.00
          MO ints store:         0.00 0.00
          compute emp2:          0.00 0.00
          grt+1.qt+2.qt:         0.37 0.37
        mp2-r12a intermeds:      0.00 0.00
          MO ints contraction:   0.00 0.00
          MO ints retrieve:      0.00 0.00
      vector:                    1.05 1.06
        density:                 0.00 0.00
        evals:                   0.01 0.01
        extrap:                  0.00 0.01
        fock:                    1.03 1.04
          accum:                 0.00 0.00
          ao_gmat:               0.99 1.00
            start thread:        0.99 1.00
            stop thread:         0.00 0.00
          init pmax:             0.00 0.00
          local data:            0.00 0.00
          setup:                 0.01 0.01
          sum:                   0.00 0.00
          symm:                  0.02 0.02
  input:                         0.24 0.24
    vector:                      0.16 0.16
      density:                   0.00 0.00
      evals:                     0.00 0.00
      extrap:                    0.00 0.00
      fock:                      0.15 0.15
        accum:                   0.00 0.00
        ao_gmat:                 0.12 0.13
          start thread:          0.12 0.12
          stop thread:           0.00 0.00
        init pmax:               0.00 0.00
        local data:              0.00 0.00
        setup:                   0.01 0.01
        sum:                     0.00 0.00
        symm:                    0.02 0.01

  End Time: Tue Aug  5 15:49:30 2003

mpqc-2.3.1/src/bin/mpqc/validate/ref/mp2r12_mp2r12slashaprime10ccpvdzccpvdzc2v.qci0000644001335200001440000000075010250460751027155 0ustar  cljanssuserstest_auxbasis:
cc-pVDZ aug-cc-pVDZ
fixed:

test_symmetry:
c2v
followed:

state:
1
fzc:
1
basis:
cc-pVDZ
method:
mp2-r12/a'
auxbasis:
cc-pVDZ
test_calc:
energy
test_fzc:
0 1
restart:
no
grid:
default
frequencies:
no
docc:
auto
test_basis:
cc-pVDZ cc-pVDZ
checkpoint:
no
symmetry:
c2v
socc:
auto
fzv:
0
test_method:
mp2-r12/a mp2-r12/a'
label:
water mp2-r12 test series
optimize:
no
molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

mpqc-2.3.1/src/bin/mpqc/validate/ref/opt_b2h6scf631gsd2hopt.in0000644001335200001440000000351610250460751023257 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: optimization test series
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     1.000000000000     0.000000000000     1.460000000000 ]
     H     [    -1.000000000000     0.000000000000     1.460000000000 ]
     B     [     0.000000000000     0.000000000000     0.900000000000 ]
     H     [     0.000000000000     0.940000000000     0.000000000000 ]
     H     [     0.000000000000    -0.940000000000     0.000000000000 ]
     B     [     0.000000000000     0.000000000000    -0.900000000000 ]
     H     [     1.000000000000     0.000000000000    -1.460000000000 ]
     H     [    -1.000000000000     0.000000000000    -1.460000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = yes
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/opt_b2h6scf631gsd2hopt.out0000644001335200001440000011525110250460751023460 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n95
  Start Time: Sun Jan  9 18:52:54 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 3 and 5
           adding bond between 6 and 5
           adding bond between 3 and 4
           adding bond between 6 and 4

  IntCoorGen: generated 57 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 18 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             5     0     2     1     0     4     2     2
      Maximum orthogonalization residual = 2.75199
      Minimum orthogonalization residual = 0.202392
      docc = [ 3 0 1 0 0 2 1 1 ]
      nbasis = 16

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 58367 bytes
      integral cache = 31939457 bytes
      nuclear repulsion energy =   32.4304173176

                      3593 integrals
      iter     1 energy =  -51.8790463966 delta = 3.32069e-01
                      3644 integrals
      iter     2 energy =  -52.1585379120 delta = 9.94551e-02
                      3587 integrals
      iter     3 energy =  -52.1646625686 delta = 1.52524e-02
                      3652 integrals
      iter     4 energy =  -52.1649216717 delta = 3.07049e-03
                      3595 integrals
      iter     5 energy =  -52.1649278189 delta = 6.32264e-04
                      3705 integrals
      iter     6 energy =  -52.1649290488 delta = 4.04264e-05
                      3713 integrals
      iter     7 energy =  -52.1649290500 delta = 3.27966e-06

      HOMO is     1 B2g =  -0.457973
      LUMO is     1 B3g =   0.242894

      total scf energy =  -52.1649290500

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):            12     1     5     3     1    10     5     5
        Maximum orthogonalization residual = 7.1609
        Minimum orthogonalization residual = 0.00877682
        The number of electrons in the projected density = 15.9946

  docc = [ 3 0 1 0 0 2 1 1 ]
  nbasis = 42

  Molecular formula H6B2

  MPQC options:
    matrixkit     = 
    filename      = opt_b2h6scf631gsd2hopt
    restart_file  = opt_b2h6scf631gsd2hopt.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 216714 bytes
  integral cache = 31768838 bytes
  nuclear repulsion energy =   32.4304173176

                146519 integrals
  iter     1 energy =  -52.7349806315 delta = 1.12450e-01
                147812 integrals
  iter     2 energy =  -52.8067274763 delta = 1.50278e-02
                146936 integrals
  iter     3 energy =  -52.8084874452 delta = 2.04129e-03
                148795 integrals
  iter     4 energy =  -52.8085634447 delta = 4.95555e-04
                147070 integrals
  iter     5 energy =  -52.8085662321 delta = 1.30278e-04
                148898 integrals
  iter     6 energy =  -52.8085662647 delta = 1.73600e-05
                146738 integrals
  iter     7 energy =  -52.8085662653 delta = 2.44949e-06

  HOMO is     1 B2g =  -0.481557
  LUMO is     1 B3g =   0.121448

  total scf energy =  -52.8085662653

  SCF::compute: gradient accuracy = 1.0000000e-04

  Total Gradient:
       1   H  -0.0201021270   0.0000000000  -0.0093479391
       2   H   0.0201021270  -0.0000000000  -0.0093479391
       3   B   0.0000000000   0.0000000000   0.0224668335
       4   H  -0.0000000000  -0.0103906286  -0.0000000000
       5   H  -0.0000000000   0.0103906286  -0.0000000000
       6   B   0.0000000000  -0.0000000000  -0.0224668335
       7   H  -0.0201021270   0.0000000000   0.0093479391
       8   H   0.0201021270  -0.0000000000   0.0093479391

  Max Gradient     :   0.0224668335   0.0001000000  no
  Max Displacement :   0.0496422171   0.0001000000  no
  Gradient*Displace:   0.0052988018   0.0001000000  no

  taking step of size 0.116273

  CLHF: changing atomic coordinates:
  Molecular formula: H6B2
  molecule: (
    symmetry = d2h
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     H [    1.0262695319     0.0000000000     1.4701278504]
       2     H [   -1.0262695319    -0.0000000000     1.4701278504]
       3     B [    0.0000000000     0.0000000000     0.8983371089]
       4     H [   -0.0000000000     0.9514667557     0.0000000000]
       5     H [   -0.0000000000    -0.9514667557     0.0000000000]
       6     B [    0.0000000000     0.0000000000    -0.8983371089]
       7     H [    1.0262695319     0.0000000000    -1.4701278504]
       8     H [   -1.0262695319     0.0000000000    -1.4701278504]
    }
  )
  Atomic Masses:
      1.00783    1.00783   11.00931    1.00783    1.00783
     11.00931    1.00783    1.00783

  SCF::compute: energy accuracy = 1.9873123e-06

  integral intermediate storage = 216714 bytes
  integral cache = 31768838 bytes
  nuclear repulsion energy =   32.0947283753

  Using symmetric orthogonalization.
  n(basis):            12     1     5     3     1    10     5     5
  Maximum orthogonalization residual = 7.09723
  Minimum orthogonalization residual = 0.00962815
                146281 integrals
  iter     1 energy =  -52.8104379524 delta = 1.09880e-01
                148557 integrals
  iter     2 energy =  -52.8118522603 delta = 2.75621e-03
                146839 integrals
  iter     3 energy =  -52.8118967859 delta = 4.24391e-04
                148847 integrals
  iter     4 energy =  -52.8118994913 delta = 9.86908e-05
                146710 integrals
  iter     5 energy =  -52.8118997866 delta = 3.90166e-05
                146253 integrals
  iter     6 energy =  -52.8118998007 delta = 1.03477e-05

  HOMO is     1 B2g =  -0.475889
  LUMO is     1 B3g =   0.120234

  total scf energy =  -52.8118998007

  SCF::compute: gradient accuracy = 1.9873123e-04

  Total Gradient:
       1   H  -0.0050813786  -0.0000000000  -0.0016595962
       2   H   0.0050813786  -0.0000000000  -0.0016595962
       3   B   0.0000000000   0.0000000000   0.0077311805
       4   H  -0.0000000000  -0.0061676773  -0.0000000000
       5   H  -0.0000000000   0.0061676773  -0.0000000000
       6   B  -0.0000000000  -0.0000000000  -0.0077311805
       7   H  -0.0050813786   0.0000000000   0.0016595962
       8   H   0.0050813786   0.0000000000   0.0016595962

  Max Gradient     :   0.0077311805   0.0001000000  no
  Max Displacement :   0.0188396674   0.0001000000  no
  Gradient*Displace:   0.0006951167   0.0001000000  no

  taking step of size 0.054297

  CLHF: changing atomic coordinates:
  Molecular formula: H6B2
  molecule: (
    symmetry = d2h
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     H [    1.0362390553     0.0000000000     1.4702299919]
       2     H [   -1.0362390553    -0.0000000000     1.4702299919]
       3     B [    0.0000000000     0.0000000000     0.8954488469]
       4     H [   -0.0000000000     0.9611840961     0.0000000000]
       5     H [   -0.0000000000    -0.9611840961     0.0000000000]
       6     B [    0.0000000000     0.0000000000    -0.8954488469]
       7     H [    1.0362390553     0.0000000000    -1.4702299919]
       8     H [   -1.0362390553     0.0000000000    -1.4702299919]
    }
  )
  Atomic Masses:
      1.00783    1.00783   11.00931    1.00783    1.00783
     11.00931    1.00783    1.00783

  SCF::compute: energy accuracy = 5.1339822e-07

  integral intermediate storage = 216714 bytes
  integral cache = 31768838 bytes
  nuclear repulsion energy =   31.9887815944

  Using symmetric orthogonalization.
  n(basis):            12     1     5     3     1    10     5     5
  Maximum orthogonalization residual = 7.07486
  Minimum orthogonalization residual = 0.0100347
                146318 integrals
  iter     1 energy =  -52.8120848790 delta = 1.09804e-01
                148660 integrals
  iter     2 energy =  -52.8123056965 delta = 1.15380e-03
                146786 integrals
  iter     3 energy =  -52.8123126386 delta = 1.72250e-04
                148880 integrals
  iter     4 energy =  -52.8123130390 delta = 3.83676e-05
                146947 integrals
  iter     5 energy =  -52.8123130810 delta = 1.45565e-05
                146477 integrals
  iter     6 energy =  -52.8123130826 delta = 4.11292e-06

  HOMO is     1 B2g =  -0.473675
  LUMO is     1 B3g =   0.120190

  total scf energy =  -52.8123130826

  SCF::compute: gradient accuracy = 5.1339822e-05

  Total Gradient:
       1   H  -0.0001172164   0.0000000000   0.0005197921
       2   H   0.0001172164  -0.0000000000   0.0005197921
       3   B   0.0000000000   0.0000000000   0.0025271647
       4   H  -0.0000000000  -0.0026965149   0.0000000000
       5   H  -0.0000000000   0.0026965149  -0.0000000000
       6   B  -0.0000000000  -0.0000000000  -0.0025271647
       7   H  -0.0001172164   0.0000000000  -0.0005197921
       8   H   0.0001172164   0.0000000000  -0.0005197921

  Max Gradient     :   0.0026965149   0.0001000000  no
  Max Displacement :   0.0093895385   0.0001000000  no
  Gradient*Displace:   0.0000870137   0.0001000000  yes

  taking step of size 0.022897

  CLHF: changing atomic coordinates:
  Molecular formula: H6B2
  molecule: (
    symmetry = d2h
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     H [    1.0380896556     0.0000000000     1.4673628569]
       2     H [   -1.0380896556    -0.0000000000     1.4673628569]
       3     B [    0.0000000000     0.0000000000     0.8929914988]
       4     H [   -0.0000000000     0.9661528263     0.0000000000]
       5     H [   -0.0000000000    -0.9661528263     0.0000000000]
       6     B [    0.0000000000     0.0000000000    -0.8929914988]
       7     H [    1.0380896556     0.0000000000    -1.4673628569]
       8     H [   -1.0380896556     0.0000000000    -1.4673628569]
    }
  )
  Atomic Masses:
      1.00783    1.00783   11.00931    1.00783    1.00783
     11.00931    1.00783    1.00783

  SCF::compute: energy accuracy = 1.4010378e-07

  integral intermediate storage = 216714 bytes
  integral cache = 31768838 bytes
  nuclear repulsion energy =   31.9902569848

  Using symmetric orthogonalization.
  n(basis):            12     1     5     3     1    10     5     5
  Maximum orthogonalization residual = 7.07404
  Minimum orthogonalization residual = 0.0101465
                146406 integrals
  iter     1 energy =  -52.8123432914 delta = 1.09794e-01
                148789 integrals
  iter     2 energy =  -52.8123727547 delta = 4.13006e-04
                146957 integrals
  iter     3 energy =  -52.8123733470 delta = 6.31431e-05
                148898 integrals
  iter     4 energy =  -52.8123733940 delta = 1.42717e-05
                146974 integrals
  iter     5 energy =  -52.8123733959 delta = 2.98212e-06
                148904 integrals
  iter     6 energy =  -52.8123733959 delta = 1.04941e-06

  HOMO is     1 B2g =  -0.473141
  LUMO is     1 B3g =   0.120539

  total scf energy =  -52.8123733959

  SCF::compute: gradient accuracy = 1.4010378e-05

  Total Gradient:
       1   H   0.0006339455  -0.0000000000   0.0005972001
       2   H  -0.0006339455  -0.0000000000   0.0005972001
       3   B   0.0000000000   0.0000000000   0.0011576163
       4   H  -0.0000000000  -0.0009994490  -0.0000000000
       5   H  -0.0000000000   0.0009994490  -0.0000000000
       6   B   0.0000000000  -0.0000000000  -0.0011576163
       7   H   0.0006339455   0.0000000000  -0.0005972001
       8   H  -0.0006339455   0.0000000000  -0.0005972001

  Max Gradient     :   0.0011576163   0.0001000000  no
  Max Displacement :   0.0069690100   0.0001000000  no
  Gradient*Displace:   0.0000417167   0.0001000000  yes

  taking step of size 0.018929

  CLHF: changing atomic coordinates:
  Molecular formula: H6B2
  molecule: (
    symmetry = d2h
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     H [    1.0380264600     0.0000000000     1.4636750154]
       2     H [   -1.0380264600    -0.0000000000     1.4636750154]
       3     B [    0.0000000000     0.0000000000     0.8904061917]
       4     H [   -0.0000000000     0.9697148756     0.0000000000]
       5     H [   -0.0000000000    -0.9697148756     0.0000000000]
       6     B [    0.0000000000     0.0000000000    -0.8904061917]
       7     H [    1.0380264600     0.0000000000    -1.4636750154]
       8     H [   -1.0380264600     0.0000000000    -1.4636750154]
    }
  )
  Atomic Masses:
      1.00783    1.00783   11.00931    1.00783    1.00783
     11.00931    1.00783    1.00783

  SCF::compute: energy accuracy = 1.0514699e-07

  integral intermediate storage = 216714 bytes
  integral cache = 31768838 bytes
  nuclear repulsion energy =   32.0215298175

  Using symmetric orthogonalization.
  n(basis):            12     1     5     3     1    10     5     5
  Maximum orthogonalization residual = 7.0796
  Minimum orthogonalization residual = 0.0101795
                146407 integrals
  iter     1 energy =  -52.8123731625 delta = 1.09793e-01
                148791 integrals
  iter     2 energy =  -52.8123980322 delta = 3.73051e-04
                146773 integrals
  iter     3 energy =  -52.8123984385 delta = 5.90114e-05
                148898 integrals
  iter     4 energy =  -52.8123984733 delta = 1.21893e-05
                146787 integrals
  iter     5 energy =  -52.8123984744 delta = 2.65206e-06
                148906 integrals
  iter     6 energy =  -52.8123984747 delta = 8.16893e-07
                146501 integrals
  iter     7 energy =  -52.8123984747 delta = 1.17909e-07

  HOMO is     1 B2g =  -0.472946
  LUMO is     1 B3g =   0.121023

  total scf energy =  -52.8123984747

  SCF::compute: gradient accuracy = 1.0514699e-05

  Total Gradient:
       1   H   0.0004433377  -0.0000000000   0.0002108506
       2   H  -0.0004433377  -0.0000000000   0.0002108506
       3   B   0.0000000000   0.0000000000   0.0004481828
       4   H  -0.0000000000   0.0001546440   0.0000000000
       5   H  -0.0000000000  -0.0001546440   0.0000000000
       6   B   0.0000000000  -0.0000000000  -0.0004481828
       7   H   0.0004433377   0.0000000000  -0.0002108506
       8   H  -0.0004433377   0.0000000000  -0.0002108506

  Max Gradient     :   0.0004481828   0.0001000000  no
  Max Displacement :   0.0023913225   0.0001000000  no
  Gradient*Displace:   0.0000054418   0.0001000000  yes

  taking step of size 0.005536

  CLHF: changing atomic coordinates:
  Molecular formula: H6B2
  molecule: (
    symmetry = d2h
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     H [    1.0373871204     0.0000000000     1.4624095819]
       2     H [   -1.0373871204    -0.0000000000     1.4624095819]
       3     B [    0.0000000000     0.0000000000     0.8895348564]
       4     H [   -0.0000000000     0.9700459777     0.0000000000]
       5     H [   -0.0000000000    -0.9700459777     0.0000000000]
       6     B [    0.0000000000     0.0000000000    -0.8895348564]
       7     H [    1.0373871204     0.0000000000    -1.4624095819]
       8     H [   -1.0373871204     0.0000000000    -1.4624095819]
    }
  )
  Atomic Masses:
      1.00783    1.00783   11.00931    1.00783    1.00783
     11.00931    1.00783    1.00783

  SCF::compute: energy accuracy = 4.1733840e-08

  integral intermediate storage = 216714 bytes
  integral cache = 31768838 bytes
  nuclear repulsion energy =   32.0419662845

  Using symmetric orthogonalization.
  n(basis):            12     1     5     3     1    10     5     5
  Maximum orthogonalization residual = 7.08387
  Minimum orthogonalization residual = 0.0101589
                146435 integrals
  iter     1 energy =  -52.8123926889 delta = 1.09789e-01
                148867 integrals
  iter     2 energy =  -52.8124016923 delta = 1.48189e-04
                147006 integrals
  iter     3 energy =  -52.8124017782 delta = 2.44705e-05
                148900 integrals
  iter     4 energy =  -52.8124017836 delta = 4.90204e-06
                147195 integrals
  iter     5 energy =  -52.8124017839 delta = 1.47858e-06
                148908 integrals
  iter     6 energy =  -52.8124017839 delta = 3.20245e-07
                146789 integrals
  iter     7 energy =  -52.8124017840 delta = 4.98070e-08

  HOMO is     1 B2g =  -0.472963
  LUMO is     1 B3g =   0.121216

  total scf energy =  -52.8124017840

  SCF::compute: gradient accuracy = 4.1733840e-06

  Total Gradient:
       1   H   0.0001077504  -0.0000000000  -0.0000224689
       2   H  -0.0001077504  -0.0000000000  -0.0000224689
       3   B   0.0000000000   0.0000000000   0.0003445795
       4   H  -0.0000000000   0.0002137425   0.0000000000
       5   H  -0.0000000000  -0.0002137425   0.0000000000
       6   B   0.0000000000  -0.0000000000  -0.0003445795
       7   H   0.0001077504   0.0000000000   0.0000224689
       8   H  -0.0001077504   0.0000000000   0.0000224689

  Max Gradient     :   0.0003445795   0.0001000000  no
  Max Displacement :   0.0005569246   0.0001000000  no
  Gradient*Displace:   0.0000007728   0.0001000000  yes

  taking step of size 0.002121

  CLHF: changing atomic coordinates:
  Molecular formula: H6B2
  molecule: (
    symmetry = d2h
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     H [    1.0370924085     0.0000000000     1.4621934474]
       2     H [   -1.0370924085    -0.0000000000     1.4621934474]
       3     B [    0.0000000000     0.0000000000     0.8892662414]
       4     H [   -0.0000000000     0.9697741346     0.0000000000]
       5     H [   -0.0000000000    -0.9697741346     0.0000000000]
       6     B [    0.0000000000     0.0000000000    -0.8892662414]
       7     H [    1.0370924085     0.0000000000    -1.4621934474]
       8     H [   -1.0370924085     0.0000000000    -1.4621934474]
    }
  )
  Atomic Masses:
      1.00783    1.00783   11.00931    1.00783    1.00783
     11.00931    1.00783    1.00783

  SCF::compute: energy accuracy = 1.0582828e-08

  integral intermediate storage = 216714 bytes
  integral cache = 31768838 bytes
  nuclear repulsion energy =   32.0499753852

  Using symmetric orthogonalization.
  n(basis):            12     1     5     3     1    10     5     5
  Maximum orthogonalization residual = 7.08576
  Minimum orthogonalization residual = 0.0101446
                146435 integrals
  iter     1 energy =  -52.8123958317 delta = 1.09787e-01
                148878 integrals
  iter     2 energy =  -52.8124022543 delta = 5.85387e-05
                146923 integrals
  iter     3 energy =  -52.8124022737 delta = 1.09915e-05
                148904 integrals
  iter     4 energy =  -52.8124022755 delta = 2.43653e-06
                147001 integrals
  iter     5 energy =  -52.8124022756 delta = 6.52851e-07
                148908 integrals
  iter     6 energy =  -52.8124022756 delta = 2.42278e-07
                146654 integrals
  iter     7 energy =  -52.8124022756 delta = 2.91608e-08

  HOMO is     1 B2g =  -0.472949
  LUMO is     1 B3g =   0.121275

  total scf energy =  -52.8124022756

  SCF::compute: gradient accuracy = 1.0582828e-06

  Total Gradient:
       1   H  -0.0000087691  -0.0000000000  -0.0000719932
       2   H   0.0000087691  -0.0000000000  -0.0000719932
       3   B   0.0000000000  -0.0000000000   0.0002539635
       4   H  -0.0000000000   0.0000873324  -0.0000000000
       5   H  -0.0000000000  -0.0000873324  -0.0000000000
       6   B   0.0000000000  -0.0000000000  -0.0002539635
       7   H  -0.0000087691   0.0000000000   0.0000719932
       8   H   0.0000087691   0.0000000000   0.0000719932

  Max Gradient     :   0.0002539635   0.0001000000  no
  Max Displacement :   0.0003509570   0.0001000000  no
  Gradient*Displace:   0.0000002115   0.0001000000  yes

  taking step of size 0.001311

  CLHF: changing atomic coordinates:
  Molecular formula: H6B2
  molecule: (
    symmetry = d2h
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     H [    1.0369897851     0.0000000000     1.4622369914]
       2     H [   -1.0369897851    -0.0000000000     1.4622369914]
       3     B [    0.0000000000     0.0000000000     0.8891273125]
       4     H [   -0.0000000000     0.9695884161     0.0000000000]
       5     H [   -0.0000000000    -0.9695884161     0.0000000000]
       6     B [    0.0000000000     0.0000000000    -0.8891273125]
       7     H [    1.0369897851     0.0000000000    -1.4622369914]
       8     H [   -1.0369897851     0.0000000000    -1.4622369914]
    }
  )
  Atomic Masses:
      1.00783    1.00783   11.00931    1.00783    1.00783
     11.00931    1.00783    1.00783

  SCF::compute: energy accuracy = 7.6845512e-09

  integral intermediate storage = 216714 bytes
  integral cache = 31768838 bytes
  nuclear repulsion energy =   32.0529741098

  Using symmetric orthogonalization.
  n(basis):            12     1     5     3     1    10     5     5
  Maximum orthogonalization residual = 7.08656
  Minimum orthogonalization residual = 0.010139
                146435 integrals
  iter     1 energy =  -52.8123963110 delta = 1.09787e-01
                148890 integrals
  iter     2 energy =  -52.8124024096 delta = 2.88920e-05
                147059 integrals
  iter     3 energy =  -52.8124024174 delta = 6.88182e-06
                148904 integrals
  iter     4 energy =  -52.8124024185 delta = 1.98819e-06
                146767 integrals
  iter     5 energy =  -52.8124024186 delta = 4.70908e-07
                148908 integrals
  iter     6 energy =  -52.8124024186 delta = 1.80689e-07
                146490 integrals
  iter     7 energy =  -52.8124024186 delta = 2.13920e-08

  HOMO is     1 B2g =  -0.472908
  LUMO is     1 B3g =   0.121299

  total scf energy =  -52.8124024186

  SCF::compute: gradient accuracy = 7.6845512e-07

  Total Gradient:
       1   H  -0.0000210050  -0.0000000000  -0.0000564343
       2   H   0.0000210050  -0.0000000000  -0.0000564343
       3   B   0.0000000000   0.0000000000   0.0001343344
       4   H  -0.0000000000   0.0000022781  -0.0000000000
       5   H  -0.0000000000  -0.0000022781   0.0000000000
       6   B   0.0000000000  -0.0000000000  -0.0001343344
       7   H  -0.0000210050   0.0000000000   0.0000564343
       8   H   0.0000210050   0.0000000000   0.0000564343

  Max Gradient     :   0.0001343344   0.0001000000  no
  Max Displacement :   0.0002273125   0.0001000000  no
  Gradient*Displace:   0.0000000876   0.0001000000  yes

  taking step of size 0.000940

  CLHF: changing atomic coordinates:
  Molecular formula: H6B2
  molecule: (
    symmetry = d2h
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     H [    1.0369502705     0.0000000000     1.4623572800]
       2     H [   -1.0369502705    -0.0000000000     1.4623572800]
       3     B [    0.0000000000     0.0000000000     0.8890444121]
       4     H [   -0.0000000000     0.9695289354     0.0000000000]
       5     H [   -0.0000000000    -0.9695289354     0.0000000000]
       6     B [    0.0000000000     0.0000000000    -0.8890444121]
       7     H [    1.0369502705     0.0000000000    -1.4623572800]
       8     H [   -1.0369502705     0.0000000000    -1.4623572800]
    }
  )
  Atomic Masses:
      1.00783    1.00783   11.00931    1.00783    1.00783
     11.00931    1.00783    1.00783

  SCF::compute: energy accuracy = 4.2992091e-09

  integral intermediate storage = 216714 bytes
  integral cache = 31768838 bytes
  nuclear repulsion energy =   32.0537243772

  Using symmetric orthogonalization.
  n(basis):            12     1     5     3     1    10     5     5
  Maximum orthogonalization residual = 7.08679
  Minimum orthogonalization residual = 0.0101383
                146435 integrals
  iter     1 energy =  -52.8123964456 delta = 1.09786e-01
                148898 integrals
  iter     2 energy =  -52.8124024696 delta = 1.59534e-05
                147117 integrals
  iter     3 energy =  -52.8124024733 delta = 4.45088e-06
                146863 integrals
  iter     4 energy =  -52.8124024738 delta = 2.09671e-06
                148907 integrals
  iter     5 energy =  -52.8124024742 delta = 4.26239e-07
                146388 integrals
  iter     6 energy =  -52.8124024742 delta = 4.96505e-08
                148913 integrals
  iter     7 energy =  -52.8124024742 delta = 8.59810e-09

  HOMO is     1 B2g =  -0.472864
  LUMO is     1 B3g =   0.121308

  total scf energy =  -52.8124024742

  SCF::compute: gradient accuracy = 4.2992091e-07

  Total Gradient:
       1   H  -0.0000026962   0.0000000000  -0.0000242599
       2   H   0.0000026962  -0.0000000000  -0.0000242599
       3   B   0.0000000000   0.0000000000   0.0000295977
       4   H  -0.0000000000  -0.0000306070   0.0000000000
       5   H  -0.0000000000   0.0000306070   0.0000000000
       6   B   0.0000000000  -0.0000000000  -0.0000295977
       7   H  -0.0000026962   0.0000000000   0.0000242599
       8   H   0.0000026962  -0.0000000000   0.0000242599

  Max Gradient     :   0.0000306070   0.0001000000  yes
  Max Displacement :   0.0001772950   0.0001000000  no
  Gradient*Displace:   0.0000000226   0.0001000000  yes

  taking step of size 0.000465

  CLHF: changing atomic coordinates:
  Molecular formula: H6B2
  molecule: (
    symmetry = d2h
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     H [    1.0369291117     0.0000000000     1.4624511005]
       2     H [   -1.0369291117    -0.0000000000     1.4624511005]
       3     B [    0.0000000000     0.0000000000     0.8890251040]
       4     H [   -0.0000000000     0.9695602383     0.0000000000]
       5     H [   -0.0000000000    -0.9695602383     0.0000000000]
       6     B [    0.0000000000     0.0000000000    -0.8890251040]
       7     H [    1.0369291117     0.0000000000    -1.4624511005]
       8     H [   -1.0369291117     0.0000000000    -1.4624511005]
    }
  )
  Atomic Masses:
      1.00783    1.00783   11.00931    1.00783    1.00783
     11.00931    1.00783    1.00783

  SCF::compute: energy accuracy = 2.2233878e-09

  integral intermediate storage = 216714 bytes
  integral cache = 31768838 bytes
  nuclear repulsion energy =   32.0533510073

  Using symmetric orthogonalization.
  n(basis):            12     1     5     3     1    10     5     5
  Maximum orthogonalization residual = 7.08669
  Minimum orthogonalization residual = 0.0101396
                146435 integrals
  iter     1 energy =  -52.8123965052 delta = 1.09785e-01
                148899 integrals
  iter     2 energy =  -52.8124024874 delta = 6.05330e-06
                147164 integrals
  iter     3 energy =  -52.8124024886 delta = 2.34132e-06
                147071 integrals
  iter     4 energy =  -52.8124024888 delta = 1.80651e-06
                148910 integrals
  iter     5 energy =  -52.8124024891 delta = 1.50056e-07
                147065 integrals
  iter     6 energy =  -52.8124024891 delta = 3.31555e-08
                148913 integrals
  iter     7 energy =  -52.8124024891 delta = 1.12105e-08

  HOMO is     1 B2g =  -0.472842
  LUMO is     1 B3g =   0.121308

  total scf energy =  -52.8124024891

  SCF::compute: gradient accuracy = 2.2233878e-07

  Total Gradient:
       1   H   0.0000077506  -0.0000000000  -0.0000055222
       2   H  -0.0000077506  -0.0000000000  -0.0000055222
       3   B   0.0000000000  -0.0000000000  -0.0000074101
       4   H  -0.0000000000  -0.0000223093   0.0000000000
       5   H  -0.0000000000   0.0000223093   0.0000000000
       6   B  -0.0000000000  -0.0000000000   0.0000074101
       7   H   0.0000077506   0.0000000000   0.0000055222
       8   H  -0.0000077506  -0.0000000000   0.0000055222

  Max Gradient     :   0.0000223093   0.0001000000  yes
  Max Displacement :   0.0001106353   0.0001000000  no
  Gradient*Displace:   0.0000000075   0.0001000000  yes

  taking step of size 0.000278

  CLHF: changing atomic coordinates:
  Molecular formula: H6B2
  molecule: (
    symmetry = d2h
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     H [    1.0369050393     0.0000000000     1.4625096462]
       2     H [   -1.0369050393    -0.0000000000     1.4625096462]
       3     B [    0.0000000000     0.0000000000     0.8890284690]
       4     H [   -0.0000000000     0.9696027619     0.0000000000]
       5     H [   -0.0000000000    -0.9696027619     0.0000000000]
       6     B [    0.0000000000     0.0000000000    -0.8890284690]
       7     H [    1.0369050393     0.0000000000    -1.4625096462]
       8     H [   -1.0369050393     0.0000000000    -1.4625096462]
    }
  )
  Atomic Masses:
      1.00783    1.00783   11.00931    1.00783    1.00783
     11.00931    1.00783    1.00783

  SCF::compute: energy accuracy = 1.1418924e-09

  integral intermediate storage = 216714 bytes
  integral cache = 31768838 bytes
  nuclear repulsion energy =   32.0529284030

  Using symmetric orthogonalization.
  n(basis):            12     1     5     3     1    10     5     5
  Maximum orthogonalization residual = 7.08655
  Minimum orthogonalization residual = 0.0101407
                146435 integrals
  iter     1 energy =  -52.8123965180 delta = 1.09784e-01
                148900 integrals
  iter     2 energy =  -52.8124024924 delta = 4.83313e-06
                147507 integrals
  iter     3 energy =  -52.8124024934 delta = 1.91198e-06
                147317 integrals
  iter     4 energy =  -52.8124024936 delta = 1.69758e-06
                148910 integrals
  iter     5 energy =  -52.8124024938 delta = 8.98194e-08
                147038 integrals
  iter     6 energy =  -52.8124024938 delta = 1.84397e-08
                148913 integrals
  iter     7 energy =  -52.8124024938 delta = 6.70735e-09

  HOMO is     1 B2g =  -0.472836
  LUMO is     1 B3g =   0.121306

  total scf energy =  -52.8124024938

  SCF::compute: gradient accuracy = 1.1418924e-07

  Total Gradient:
       1   H   0.0000068603   0.0000000000   0.0000016136
       2   H  -0.0000068603  -0.0000000000   0.0000016136
       3   B   0.0000000000   0.0000000000  -0.0000105915
       4   H  -0.0000000000  -0.0000069271  -0.0000000000
       5   H  -0.0000000000   0.0000069271  -0.0000000000
       6   B   0.0000000000  -0.0000000000   0.0000105915
       7   H   0.0000068603   0.0000000000  -0.0000016136
       8   H  -0.0000068603   0.0000000000  -0.0000016136

  Max Gradient     :   0.0000105915   0.0001000000  yes
  Max Displacement :   0.0000311137   0.0001000000  yes
  Gradient*Displace:   0.0000000012   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -52.8124024938

  Function Parameters:
    value_accuracy    = 6.541483e-10 (1.141892e-09) (computed)
    gradient_accuracy = 6.541483e-08 (1.141892e-07) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H6B2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    1.0369050393     0.0000000000     1.4625096462]
         2     H [   -1.0369050393    -0.0000000000     1.4625096462]
         3     B [    0.0000000000     0.0000000000     0.8890284690]
         4     H [   -0.0000000000     0.9696027619     0.0000000000]
         5     H [   -0.0000000000    -0.9696027619     0.0000000000]
         6     B [    0.0000000000     0.0000000000    -0.8890284690]
         7     H [    1.0369050393     0.0000000000    -1.4625096462]
         8     H [   -1.0369050393     0.0000000000    -1.4625096462]
      }
    )
    Atomic Masses:
        1.00783    1.00783   11.00931    1.00783    1.00783
       11.00931    1.00783    1.00783

    Bonds:
      STRE       s1     1.18493    1    3         H-B
      STRE       s2     1.18493    2    3         H-B
      STRE       s3     1.31548    3    4         B-H
      STRE       s4     1.31548    3    5         B-H
      STRE       s5     1.77806    3    6         B-B
      STRE       s6     1.31548    4    6         H-B
      STRE       s7     1.31548    5    6         H-B
      STRE       s8     1.18493    6    7         B-H
      STRE       s9     1.18493    6    8         B-H
    Bends:
      BEND       b1   122.10866    1    3    2      H-B-H
      BEND       b2   109.09178    1    3    4      H-B-H
      BEND       b3   109.09178    2    3    4      H-B-H
      BEND       b4    47.48230    3    6    4      B-B-H
      BEND       b5   109.09178    1    3    5      H-B-H
      BEND       b6   109.09178    2    3    5      H-B-H
      BEND       b7    94.96460    4    3    5      H-B-H
      BEND       b8    47.48230    3    6    5      B-B-H
      BEND       b9    94.96460    4    6    5      H-B-H
      BEND      b10   118.94567    1    3    6      H-B-B
      BEND      b11   118.94567    2    3    6      H-B-B
      BEND      b12    47.48230    4    3    6      H-B-B
      BEND      b13    47.48230    5    3    6      H-B-B
      BEND      b14    85.03540    3    4    6      B-H-B
      BEND      b15    85.03540    3    5    6      B-H-B
      BEND      b16   118.94567    3    6    7      B-B-H
      BEND      b17   109.09178    4    6    7      H-B-H
      BEND      b18   109.09178    5    6    7      H-B-H
      BEND      b19   118.94567    3    6    8      B-B-H
      BEND      b20   109.09178    4    6    8      H-B-H
      BEND      b21   109.09178    5    6    8      H-B-H
      BEND      b22   122.10866    7    6    8      H-B-H
    Torsions:
      TORS       t1   112.17830    1    3    4    6   H-B-H-B
      TORS       t2  -112.17830    2    3    4    6   H-B-H-B
      TORS       t3    -0.00000    5    3    4    6   H-B-H-B
      TORS       t4  -112.17830    1    3    5    6   H-B-H-B
      TORS       t5   112.17830    2    3    5    6   H-B-H-B
      TORS       t6     0.00000    4    3    5    6   H-B-H-B
      TORS       t7   -90.00000    1    3    6    4   H-B-B-H
      TORS       t8    90.00000    2    3    6    4   H-B-B-H
      TORS       t9   180.00000    5    3    6    4   H-B-B-H
      TORS      t10    90.00000    1    3    6    5   H-B-B-H
      TORS      t11   -90.00000    2    3    6    5   H-B-B-H
      TORS      t12   180.00000    4    3    6    5   H-B-B-H
      TORS      t13    -0.00000    1    3    6    7   H-B-B-H
      TORS      t14   180.00000    2    3    6    7   H-B-B-H
      TORS      t15    90.00000    4    3    6    7   H-B-B-H
      TORS      t16   -90.00000    5    3    6    7   H-B-B-H
      TORS      t17   180.00000    1    3    6    8   H-B-B-H
      TORS      t18     0.00000    2    3    6    8   H-B-B-H
      TORS      t19   -90.00000    4    3    6    8   H-B-B-H
      TORS      t20    90.00000    5    3    6    8   H-B-B-H
      TORS      t21     0.00000    3    4    6    5   B-H-B-H
      TORS      t22  -112.17830    3    4    6    7   B-H-B-H
      TORS      t23   112.17830    3    4    6    8   B-H-B-H
      TORS      t24    -0.00000    3    5    6    4   B-H-B-H
      TORS      t25   112.17830    3    5    6    7   B-H-B-H
      TORS      t26  -112.17830    3    5    6    8   B-H-B-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 42
    nshell = 20
    nprim  = 46
    name = "6-31G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    H   -0.015999  1.015999
      2    H   -0.015999  1.015999
      3    B   -0.047917  2.836655  2.199771  0.011491
      4    H    0.079914  0.920086
      5    H    0.079914  0.920086
      6    B   -0.047917  2.836655  2.199771  0.011491
      7    H   -0.015999  1.015999
      8    H   -0.015999  1.015999

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 8
    docc = [ 3 0 1 0 0 2 1 1 ]

  The following keywords in "opt_b2h6scf631gsd2hopt.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         7.59 7.58
  NAO:                        0.04 0.04
  calc:                       7.37 7.36
    compute gradient:         4.23 4.24
      nuc rep:                0.00 0.00
      one electron gradient:  0.66 0.65
      overlap gradient:       0.17 0.19
      two electron gradient:  3.40 3.40
        contribution:         2.80 2.80
          start thread:       2.79 2.79
          stop thread:        0.00 0.00
        setup:                0.60 0.60
    vector:                   3.03 3.02
      density:                0.04 0.04
      evals:                  0.07 0.07
      extrap:                 0.09 0.12
      fock:                   2.41 2.41
        accum:                0.00 0.00
        ao_gmat:              1.70 1.68
          start thread:       1.70 1.67
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.04
        setup:                0.29 0.29
        sum:                  0.00 0.00
        symm:                 0.38 0.37
  input:                      0.18 0.18
    vector:                   0.06 0.07
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.04 0.04
        accum:                0.00 0.00
        ao_gmat:              0.01 0.02
          start thread:       0.01 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01

  End Time: Sun Jan  9 18:53:02 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/opt_b2h6scf631gsd2hopt.qci0000644001335200001440000000226310250460751023423 0ustar  cljanssuserstest_basis:
6-31G*
beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

h2:
  H 0 0  0.37
  H 0 0 -0.37

fixed:

test_method:
scf
frequencies:
no
test_molecule_symmetry:
d2h d2h  d2h  cs  d2h  c2v c2v
label:
optimization test series
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

socc:
auto
state:
1
optimize:
yes
docc:
auto
fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
test_molecule:
h2  beh2 b2h6 nh3 c2h2 h2o hf 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

test_calc:
opt
basis:
6-31G*
hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/opt_beh2scf631gsd2hopt.in0000644001335200001440000000274610250460751023342 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: optimization test series
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
    Be     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [     0.000000000000     0.000000000000     1.300000000000 ]
     H     [     0.000000000000     0.000000000000    -1.300000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = yes
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/opt_beh2scf631gsd2hopt.out0000644001335200001440000004602310250460751023537 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n68
  Start Time: Sun Jan  9 18:53:05 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     1     1
      Maximum orthogonalization residual = 1.78036
      Minimum orthogonalization residual = 0.220063
      docc = [ 2 0 0 0 0 1 0 0 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    3.4600050896

                       565 integrals
      iter     1 energy =  -15.5444771441 delta = 4.81608e-01
                       565 integrals
      iter     2 energy =  -15.5609921596 delta = 5.17665e-02
                       565 integrals
      iter     3 energy =  -15.5612747550 delta = 8.23412e-03
                       565 integrals
      iter     4 energy =  -15.5612780248 delta = 1.04461e-03
                       565 integrals
      iter     5 energy =  -15.5612780338 delta = 5.77150e-05

      HOMO is     1 B1u =  -0.427823
      LUMO is     1 B2u =   0.211050

      total scf energy =  -15.5612780338

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):             8     1     1     1     0     4     2     2
        Maximum orthogonalization residual = 4.62633
        Minimum orthogonalization residual = 0.0133051
        The number of electrons in the projected density = 5.99822

  docc = [ 2 0 0 0 0 1 0 0 ]
  nbasis = 19

  Molecular formula H2Be

  MPQC options:
    matrixkit     = 
    filename      = opt_beh2scf631gsd2hopt
    restart_file  = opt_beh2scf631gsd2hopt.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 118164 bytes
  integral cache = 31878796 bytes
  nuclear repulsion energy =    3.4600050896

                 19105 integrals
  iter     1 energy =  -15.7445144673 delta = 1.68234e-01
                 19107 integrals
  iter     2 energy =  -15.7647631210 delta = 3.61146e-02
                 19107 integrals
  iter     3 energy =  -15.7651810827 delta = 3.29478e-03
                 19106 integrals
  iter     4 energy =  -15.7651936699 delta = 5.28023e-04
                 19108 integrals
  iter     5 energy =  -15.7651942852 delta = 1.48934e-04
                 19106 integrals
  iter     6 energy =  -15.7651942946 delta = 2.27537e-05

  HOMO is     1 B1u =  -0.449262
  LUMO is     1 B2u =   0.092230

  total scf energy =  -15.7651942946

  SCF::compute: gradient accuracy = 1.0000000e-04

  Total Gradient:
       1  Be   0.0000000000   0.0000000000  -0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0117167592
       3   H   0.0000000000   0.0000000000   0.0117167592

  Max Gradient     :   0.0117167592   0.0001000000  no
  Max Displacement :   0.0209378485   0.0001000000  no
  Gradient*Displace:   0.0004906475   0.0001000000  no

  taking step of size 0.029611

  CLHF: changing atomic coordinates:
  Molecular formula: H2Be
  molecule: (
    symmetry = d2h
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1    Be [    0.0000000000     0.0000000000     0.0000000000]
       2     H [    0.0000000000     0.0000000000     1.3110798331]
       3     H [    0.0000000000     0.0000000000    -1.3110798331]
    }
  )
  Atomic Masses:
      9.01218    1.00783    1.00783

  SCF::compute: energy accuracy = 8.2849999e-07

  integral intermediate storage = 118164 bytes
  integral cache = 31878796 bytes
  nuclear repulsion energy =    3.4307648573

  Using symmetric orthogonalization.
  n(basis):             8     1     1     1     0     4     2     2
  Maximum orthogonalization residual = 4.60953
  Minimum orthogonalization residual = 0.0133138
                 19098 integrals
  iter     1 energy =  -15.7655302250 delta = 1.60306e-01
                 19107 integrals
  iter     2 energy =  -15.7656001936 delta = 1.24376e-03
                 19105 integrals
  iter     3 energy =  -15.7656012429 delta = 1.54832e-04
                 19108 integrals
  iter     4 energy =  -15.7656012588 delta = 2.18538e-05
                 19097 integrals
  iter     5 energy =  -15.7656012591 delta = 3.44712e-06

  HOMO is     1 B1u =  -0.447715
  LUMO is     1 B3u =   0.091826

  total scf energy =  -15.7656012591

  SCF::compute: gradient accuracy = 8.2849999e-05

  Total Gradient:
       1  Be   0.0000000000   0.0000000000  -0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0077487954
       3   H   0.0000000000   0.0000000000   0.0077487954

  Max Gradient     :   0.0077487954   0.0001000000  no
  Max Displacement :   0.0408882521   0.0001000000  no
  Gradient*Displace:   0.0006336694   0.0001000000  no

  taking step of size 0.057825

  CLHF: changing atomic coordinates:
  Molecular formula: H2Be
  molecule: (
    symmetry = d2h
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1    Be [    0.0000000000     0.0000000000     0.0000000000]
       2     H [    0.0000000000     0.0000000000     1.3327169659]
       3     H [    0.0000000000     0.0000000000    -1.3327169659]
    }
  )
  Atomic Masses:
      9.01218    1.00783    1.00783

  SCF::compute: energy accuracy = 5.4792258e-07

  integral intermediate storage = 118164 bytes
  integral cache = 31878796 bytes
  nuclear repulsion energy =    3.3750651727

  Using symmetric orthogonalization.
  n(basis):             8     1     1     1     0     4     2     2
  Maximum orthogonalization residual = 4.57699
  Minimum orthogonalization residual = 0.0133323
                 19098 integrals
  iter     1 energy =  -15.7656762529 delta = 1.60261e-01
                 19107 integrals
  iter     2 energy =  -15.7659295663 delta = 2.34145e-03
                 19105 integrals
  iter     3 energy =  -15.7659334785 delta = 2.91117e-04
                 19108 integrals
  iter     4 energy =  -15.7659335360 delta = 4.17571e-05
                 19097 integrals
  iter     5 energy =  -15.7659335370 delta = 6.31023e-06

  HOMO is     1 B1u =  -0.444731
  LUMO is     1 B3u =   0.091025

  total scf energy =  -15.7659335370

  SCF::compute: gradient accuracy = 5.4792258e-05

  Total Gradient:
       1  Be   0.0000000000   0.0000000000  -0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0004808079
       3   H   0.0000000000   0.0000000000   0.0004808079
  NOTICE: function()->actual_gradient_accuracy() > accuracy_:
          function()->actual_gradient_accuracy() =  4.32292430e-05
                                       accuracy_ =  3.39982497e-05

  SCF::compute: energy accuracy = 3.3998250e-07

  integral intermediate storage = 118164 bytes
  integral cache = 31878796 bytes
  nuclear repulsion energy =    3.3750651727

                 19098 integrals
  iter     1 energy =  -15.7659330035 delta = 1.60194e-01
                 19108 integrals
  iter     2 energy =  -15.7659335370 delta = 2.01880e-06
                 19105 integrals
  iter     3 energy =  -15.7659335370 delta = 9.29318e-07
                 19105 integrals
  iter     4 energy =  -15.7659335370 delta = 4.07092e-07
                 19105 integrals
  iter     5 energy =  -15.7659335370 delta = 3.64439e-07

  HOMO is     1 B1u =  -0.444731
  LUMO is     1 B3u =   0.091025

  total scf energy =  -15.7659335370

  SCF::compute: gradient accuracy = 3.3998250e-05

  Total Gradient:
       1  Be   0.0000000000   0.0000000000  -0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0004808111
       3   H   0.0000000000   0.0000000000   0.0004808111

  Max Gradient     :   0.0004808111   0.0001000000  no
  Max Displacement :   0.0027049490   0.0001000000  no
  Gradient*Displace:   0.0000026011   0.0001000000  yes

  taking step of size 0.003825

  CLHF: changing atomic coordinates:
  Molecular formula: H2Be
  molecule: (
    symmetry = d2h
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1    Be [    0.0000000000     0.0000000000     0.0000000000]
       2     H [    0.0000000000     0.0000000000     1.3341483633]
       3     H [    0.0000000000     0.0000000000    -1.3341483633]
    }
  )
  Atomic Masses:
      9.01218    1.00783    1.00783

  SCF::compute: energy accuracy = 3.3998482e-08

  integral intermediate storage = 118164 bytes
  integral cache = 31878796 bytes
  nuclear repulsion energy =    3.3714440913

  Using symmetric orthogonalization.
  n(basis):             8     1     1     1     0     4     2     2
  Maximum orthogonalization residual = 4.57485
  Minimum orthogonalization residual = 0.0133336
                 19098 integrals
  iter     1 energy =  -15.7659332800 delta = 1.60193e-01
                 19108 integrals
  iter     2 energy =  -15.7659348772 delta = 1.52789e-04
                 19105 integrals
  iter     3 energy =  -15.7659348942 delta = 1.96474e-05
                 19108 integrals
  iter     4 energy =  -15.7659348945 delta = 2.70677e-06
                 19098 integrals
  iter     5 energy =  -15.7659348945 delta = 5.24751e-07

  HOMO is     1 B1u =  -0.444535
  LUMO is     1 B2u =   0.090972

  total scf energy =  -15.7659348945

  SCF::compute: gradient accuracy = 3.3998482e-06

  Total Gradient:
       1  Be   0.0000000000   0.0000000000   0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0000214854
       3   H   0.0000000000   0.0000000000   0.0000214854
  NOTICE: function()->actual_gradient_accuracy() > accuracy_:
          function()->actual_gradient_accuracy() =  2.96386637e-06
                                       accuracy_ =  1.51924408e-06

  SCF::compute: energy accuracy = 1.5192441e-08

  integral intermediate storage = 118164 bytes
  integral cache = 31878796 bytes
  nuclear repulsion energy =    3.3714440913

                 19098 integrals
  iter     1 energy =  -15.7659343720 delta = 1.60190e-01
                 19108 integrals
  iter     2 energy =  -15.7659348945 delta = 1.98095e-06
                 19105 integrals
  iter     3 energy =  -15.7659348945 delta = 9.11305e-07
                 19105 integrals
  iter     4 energy =  -15.7659348945 delta = 4.03753e-07
                 19104 integrals
  iter     5 energy =  -15.7659348945 delta = 2.02268e-07
                 19105 integrals
  iter     6 energy =  -15.7659348945 delta = 4.70148e-07

  HOMO is     1 B1u =  -0.444535
  LUMO is     1 B2u =   0.090972

  total scf energy =  -15.7659348945

  SCF::compute: gradient accuracy = 1.5192441e-06

  Total Gradient:
       1  Be   0.0000000000   0.0000000000  -0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0000214852
       3   H   0.0000000000   0.0000000000   0.0000214852

  Max Gradient     :   0.0000214852   0.0001000000  yes
  Max Displacement :   0.0001265252   0.0001000000  no
  Gradient*Displace:   0.0000000054   0.0001000000  yes

  taking step of size 0.000179

  CLHF: changing atomic coordinates:
  Molecular formula: H2Be
  molecule: (
    symmetry = d2h
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1    Be [    0.0000000000     0.0000000000     0.0000000000]
       2     H [    0.0000000000     0.0000000000     1.3342153176]
       3     H [    0.0000000000     0.0000000000    -1.3342153176]
    }
  )
  Atomic Masses:
      9.01218    1.00783    1.00783

  SCF::compute: energy accuracy = 1.5192311e-09

  integral intermediate storage = 118164 bytes
  integral cache = 31878796 bytes
  nuclear repulsion energy =    3.3712749038

  Using symmetric orthogonalization.
  n(basis):             8     1     1     1     0     4     2     2
  Maximum orthogonalization residual = 4.57475
  Minimum orthogonalization residual = 0.0133336
                 19098 integrals
  iter     1 energy =  -15.7659343730 delta = 1.60190e-01
                 19108 integrals
  iter     2 energy =  -15.7659348972 delta = 7.16286e-06
                 19105 integrals
  iter     3 energy =  -15.7659348972 delta = 1.51627e-06
                 19104 integrals
  iter     4 energy =  -15.7659348972 delta = 1.02358e-06
                 19108 integrals
  iter     5 energy =  -15.7659348973 delta = 5.16197e-08
                 19108 integrals
  iter     6 energy =  -15.7659348973 delta = 4.43871e-09

  HOMO is     1 B1u =  -0.444526
  LUMO is     1 B3u =   0.090969

  total scf energy =  -15.7659348973

  SCF::compute: gradient accuracy = 1.5192311e-07

  Total Gradient:
       1  Be   0.0000000000   0.0000000000  -0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0000000636
       3   H   0.0000000000   0.0000000000   0.0000000636
  NOTICE: function()->actual_gradient_accuracy() > accuracy_:
          function()->actual_gradient_accuracy() =  1.84453605e-08
                                       accuracy_ =  4.49614383e-09

  SCF::compute: energy accuracy = 4.4961438e-11

  integral intermediate storage = 118164 bytes
  integral cache = 31878796 bytes
  nuclear repulsion energy =    3.3712749038

                 19098 integrals
  iter     1 energy =  -15.7659343753 delta = 1.60189e-01
                 19108 integrals
  iter     2 energy =  -15.7659348972 delta = 1.97993e-06
                 19105 integrals
  iter     3 energy =  -15.7659348972 delta = 9.10396e-07
                 19105 integrals
  iter     4 energy =  -15.7659348972 delta = 4.04324e-07
                 19108 integrals
  iter     5 energy =  -15.7659348973 delta = 1.72898e-07
                 19106 integrals
  iter     6 energy =  -15.7659348973 delta = 4.97696e-07
                 19108 integrals
  iter     7 energy =  -15.7659348973 delta = 1.72490e-10
                 19106 integrals
  iter     8 energy =  -15.7659348973 delta = 4.50489e-11

  HOMO is     1 B1u =  -0.444526
  LUMO is     1 B3u =   0.090969

  total scf energy =  -15.7659348973

  SCF::compute: gradient accuracy = 4.4961438e-09

  Total Gradient:
       1  Be   0.0000000000   0.0000000000  -0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0000000636
       3   H   0.0000000000   0.0000000000   0.0000000636

  Max Gradient     :   0.0000000636   0.0001000000  yes
  Max Displacement :   0.0000003756   0.0001000000  yes
  Gradient*Displace:   0.0000000000   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -15.7659348973

  Function Parameters:
    value_accuracy    = 2.042018e-12 (4.496144e-11) (computed)
    gradient_accuracy = 2.042018e-10 (4.496144e-09) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2Be
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Be [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.3342153176]
         3     H [    0.0000000000     0.0000000000    -1.3342153176]
      }
    )
    Atomic Masses:
        9.01218    1.00783    1.00783

    Bonds:
      STRE       s1     1.33421    1    2         Be-H
      STRE       s2     1.33421    1    3         Be-H
    Bends:
      LINIP      b1     0.00000    2    1    3      H-Be-H
      LINOP      b2     0.00000    2    1    3      H-Be-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 19
    nshell = 8
    nprim  = 19
    name = "6-31G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Be    1.167028  2.695851  0.132702  0.004420
      2    H   -0.583514  1.583514
      3    H   -0.583514  1.583514

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 3
    docc = [ 2 0 0 0 0 1 0 0 ]

  The following keywords in "opt_beh2scf631gsd2hopt.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.99 0.99
  NAO:                        0.01 0.01
  calc:                       0.87 0.87
    compute gradient:         0.30 0.30
      nuc rep:                0.00 0.00
      one electron gradient:  0.06 0.06
      overlap gradient:       0.03 0.04
      two electron gradient:  0.21 0.20
        contribution:         0.11 0.10
          start thread:       0.11 0.10
          stop thread:        0.00 0.00
        setup:                0.10 0.10
    vector:                   0.57 0.57
      density:                0.01 0.02
      evals:                  0.03 0.03
      extrap:                 0.05 0.06
      fock:                   0.39 0.38
        accum:                0.00 0.00
        ao_gmat:              0.13 0.11
          start thread:       0.13 0.11
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.01
        setup:                0.11 0.12
        sum:                  0.00 0.00
        symm:                 0.13 0.13
  input:                      0.11 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sun Jan  9 18:53:06 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/opt_beh2scf631gsd2hopt.qci0000644001335200001440000000210210250460751023472 0ustar  cljanssuserstest_basis:
6-31G*
beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

h2:
  H 0 0  0.37
  H 0 0 -0.37

fixed:

test_method:
scf
frequencies:
no
test_molecule_symmetry:
d2h d2h  d2h  cs  d2h  c2v c2v
label:
optimization test series
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

socc:
auto
state:
1
optimize:
yes
docc:
auto
fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

grid:
default
test_molecule:
h2  beh2 b2h6 nh3 c2h2 h2o hf 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

test_calc:
opt
basis:
6-31G*
hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/opt_c2h2scf631gsd2hopt.in0000644001335200001440000000305610250460751023253 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: optimization test series
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
     C     [     0.000000000000     0.000000000000     0.580000000000 ]
     C     [     0.000000000000     0.000000000000    -0.580000000000 ]
     H     [     0.000000000000     0.000000000000    -1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = yes
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/opt_c2h2scf631gsd2hopt.out0000644001335200001440000003763710250460751023470 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n74
  Start Time: Sun Jan  9 18:53:12 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1     0     4     1     1
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      docc = [ 3 0 0 0 0 2 1 1 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   25.3653876497

                      2503 integrals
      iter     1 energy =  -75.7984057530 delta = 4.66360e-01
                      2552 integrals
      iter     2 energy =  -75.8545168491 delta = 5.32176e-02
                      2501 integrals
      iter     3 energy =  -75.8559619467 delta = 1.03700e-02
                      2557 integrals
      iter     4 energy =  -75.8559903565 delta = 1.63522e-03
                      2558 integrals
      iter     5 energy =  -75.8559904608 delta = 9.35105e-05
                      2559 integrals
      iter     6 energy =  -75.8559904689 delta = 4.30256e-06

      HOMO is     1 B2u =  -0.366169
      LUMO is     1 B2g =   0.414674

      total scf energy =  -75.8559904689

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):            10     1     3     3     1    10     3     3
        Maximum orthogonalization residual = 5.86144
        Minimum orthogonalization residual = 0.000797682
        The number of electrons in the projected density = 13.9836

  docc = [ 3 0 0 0 0 2 1 1 ]
  nbasis = 34

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = opt_c2h2scf631gsd2hopt
    restart_file  = opt_c2h2scf631gsd2hopt.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 148422 bytes
  integral cache = 31842058 bytes
  nuclear repulsion energy =   25.3653876497

                112231 integrals
  iter     1 energy =  -76.7041278191 delta = 1.42517e-01
                112486 integrals
  iter     2 energy =  -76.8094559384 delta = 2.30034e-02
                112313 integrals
  iter     3 energy =  -76.8152678970 delta = 4.77980e-03
                112503 integrals
  iter     4 energy =  -76.8158942204 delta = 1.75273e-03
                112413 integrals
  iter     5 energy =  -76.8159430267 delta = 4.18508e-04
                112503 integrals
  iter     6 energy =  -76.8159464438 delta = 1.54464e-04
                112506 integrals
  iter     7 energy =  -76.8159464637 delta = 1.42384e-05

  HOMO is     1 B2u =  -0.410619
  LUMO is     1 B3g =   0.230856

  total scf energy =  -76.8159464637

  SCF::compute: gradient accuracy = 1.0000000e-04

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0111039707
       2   C   0.0000000000   0.0000000000  -0.0793275698
       3   C   0.0000000000   0.0000000000   0.0793275698
       4   H   0.0000000000   0.0000000000  -0.0111039707

  Max Gradient     :   0.0793275698   0.0001000000  no
  Max Displacement :   0.0234539395   0.0001000000  no
  Gradient*Displace:   0.0038850239   0.0001000000  no

  taking step of size 0.064047

  CLHF: changing atomic coordinates:
  Molecular formula: C2H2
  molecule: (
    symmetry = d2h
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     H [    0.0000000000     0.0000000000     1.6460936886]
       2     C [    0.0000000000     0.0000000000     0.5924112912]
       3     C [    0.0000000000     0.0000000000    -0.5924112912]
       4     H [    0.0000000000     0.0000000000    -1.6460936886]
    }
  )
  Atomic Masses:
      1.00783   12.00000   12.00000    1.00783

  SCF::compute: energy accuracy = 2.9672670e-06

  integral intermediate storage = 148422 bytes
  integral cache = 31842058 bytes
  nuclear repulsion energy =   25.1027912800

  Using symmetric orthogonalization.
  n(basis):            10     1     3     3     1    10     3     3
  Maximum orthogonalization residual = 5.82551
  Minimum orthogonalization residual = 0.000901817
                112251 integrals
  iter     1 energy =  -76.8130560114 delta = 1.39658e-01
                112493 integrals
  iter     2 energy =  -76.8177339760 delta = 1.31177e-02
                112263 integrals
  iter     3 energy =  -76.8178026473 delta = 1.58968e-03
                112503 integrals
  iter     4 energy =  -76.8178075151 delta = 2.18677e-04
                112342 integrals
  iter     5 energy =  -76.8178080151 delta = 4.03846e-05
                112506 integrals
  iter     6 energy =  -76.8178080462 delta = 1.34796e-05

  HOMO is     1 B2u =  -0.404701
  LUMO is     1 B2g =   0.222397

  total scf energy =  -76.8178080462

  SCF::compute: gradient accuracy = 2.9672670e-04

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0028546626
       2   C   0.0000000000   0.0000000000   0.0013531695
       3   C   0.0000000000   0.0000000000  -0.0013531695
       4   H   0.0000000000   0.0000000000   0.0028546626

  Max Gradient     :   0.0028546626   0.0001000000  no
  Max Displacement :   0.0081409981   0.0001000000  no
  Gradient*Displace:   0.0000444392   0.0001000000  yes

  taking step of size 0.010555

  CLHF: changing atomic coordinates:
  Molecular formula: C2H2
  molecule: (
    symmetry = d2h
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     H [    0.0000000000     0.0000000000     1.6504017196]
       2     C [    0.0000000000     0.0000000000     0.5928102519]
       3     C [    0.0000000000     0.0000000000    -0.5928102519]
       4     H [    0.0000000000     0.0000000000    -1.6504017196]
    }
  )
  Atomic Masses:
      1.00783   12.00000   12.00000    1.00783

  SCF::compute: energy accuracy = 1.9581893e-07

  integral intermediate storage = 148422 bytes
  integral cache = 31842058 bytes
  nuclear repulsion energy =   25.0633227622

  Using symmetric orthogonalization.
  n(basis):            10     1     3     3     1    10     3     3
  Maximum orthogonalization residual = 5.81975
  Minimum orthogonalization residual = 0.000910205
                112223 integrals
  iter     1 energy =  -76.8178031811 delta = 1.38360e-01
                112503 integrals
  iter     2 energy =  -76.8178251565 delta = 3.18210e-04
                112273 integrals
  iter     3 energy =  -76.8178257313 delta = 5.93758e-05
                112506 integrals
  iter     4 energy =  -76.8178257741 delta = 1.26555e-05
                112428 integrals
  iter     5 energy =  -76.8178257785 delta = 4.58778e-06
                112507 integrals
  iter     6 energy =  -76.8178257786 delta = 1.04138e-06

  HOMO is     1 B2u =  -0.404467
  LUMO is     1 B2g =   0.222260

  total scf energy =  -76.8178257786

  SCF::compute: gradient accuracy = 1.9581893e-05

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0005511433
       2   C   0.0000000000   0.0000000000  -0.0001268210
       3   C   0.0000000000   0.0000000000   0.0001268210
       4   H   0.0000000000   0.0000000000  -0.0005511433

  Max Gradient     :   0.0005511433   0.0001000000  no
  Max Displacement :   0.0013599661   0.0001000000  no
  Gradient*Displace:   0.0000014578   0.0001000000  yes

  taking step of size 0.001724

  CLHF: changing atomic coordinates:
  Molecular formula: C2H2
  molecule: (
    symmetry = d2h
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     H [    0.0000000000     0.0000000000     1.6496820565]
       2     C [    0.0000000000     0.0000000000     0.5927242465]
       3     C [    0.0000000000     0.0000000000    -0.5927242465]
       4     H [    0.0000000000     0.0000000000    -1.6496820565]
    }
  )
  Atomic Masses:
      1.00783   12.00000   12.00000    1.00783

  SCF::compute: energy accuracy = 4.2559221e-08

  integral intermediate storage = 148422 bytes
  integral cache = 31842058 bytes
  nuclear repulsion energy =   25.0703409132

  Using symmetric orthogonalization.
  n(basis):            10     1     3     3     1    10     3     3
  Maximum orthogonalization residual = 5.82077
  Minimum orthogonalization residual = 0.00090862
                112223 integrals
  iter     1 energy =  -76.8178258132 delta = 1.38356e-01
                112505 integrals
  iter     2 energy =  -76.8178264972 delta = 5.47705e-05
                112411 integrals
  iter     3 energy =  -76.8178265131 delta = 9.93856e-06
                112506 integrals
  iter     4 energy =  -76.8178265143 delta = 2.01868e-06
                112329 integrals
  iter     5 energy =  -76.8178265144 delta = 7.69220e-07
                112507 integrals
  iter     6 energy =  -76.8178265144 delta = 1.52775e-07

  HOMO is     1 B2u =  -0.404515
  LUMO is     1 B2g =   0.222296

  total scf energy =  -76.8178265144

  SCF::compute: gradient accuracy = 4.2559221e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0000044990
       2   C   0.0000000000   0.0000000000   0.0000021474
       3   C   0.0000000000   0.0000000000  -0.0000021474
       4   H   0.0000000000   0.0000000000  -0.0000044990
  NOTICE: function()->actual_gradient_accuracy() > accuracy_:
          function()->actual_gradient_accuracy() =  2.53393312e-06
                                       accuracy_ =  4.59931151e-07

  SCF::compute: energy accuracy = 4.5993115e-09

  integral intermediate storage = 148422 bytes
  integral cache = 31842058 bytes
  nuclear repulsion energy =   25.0703409132

                112223 integrals
  iter     1 energy =  -76.8178264992 delta = 1.38357e-01
                112507 integrals
  iter     2 energy =  -76.8178265144 delta = 1.47499e-07
                112427 integrals
  iter     3 energy =  -76.8178265144 delta = 6.45718e-08
                112353 integrals
  iter     4 energy =  -76.8178265144 delta = 3.06118e-08
                112384 integrals
  iter     5 energy =  -76.8178265144 delta = 3.98804e-08
                112215 integrals
  iter     6 energy =  -76.8178265144 delta = 1.66289e-08

  HOMO is     1 B2u =  -0.404515
  LUMO is     1 B2g =   0.222296

  total scf energy =  -76.8178265144

  SCF::compute: gradient accuracy = 4.5993115e-07

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0000045007
       2   C   0.0000000000   0.0000000000   0.0000021442
       3   C   0.0000000000   0.0000000000  -0.0000021442
       4   H   0.0000000000   0.0000000000  -0.0000045007

  Max Gradient     :   0.0000045007   0.0001000000  yes
  Max Displacement :   0.0000124230   0.0001000000  yes
  Gradient*Displace:   0.0000000001   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -76.8178265144

  Function Parameters:
    value_accuracy    = 3.255018e-09 (4.599312e-09) (computed)
    gradient_accuracy = 3.255018e-07 (4.599312e-07) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     1.6496820565]
         2     C [    0.0000000000     0.0000000000     0.5927242465]
         3     C [    0.0000000000     0.0000000000    -0.5927242465]
         4     H [    0.0000000000     0.0000000000    -1.6496820565]
      }
    )
    Atomic Masses:
        1.00783   12.00000   12.00000    1.00783

    Bonds:
      STRE       s1     1.05696    1    2         H-C
      STRE       s2     1.18545    2    3         C-C
      STRE       s3     1.05696    3    4         C-H
    Bends:
      LINIP      b1     0.00000    1    2    3      H-C-C
      LINOP      b2     0.00000    1    2    3      H-C-C
      LINIP      b3     0.00000    2    3    4      C-C-H
      LINOP      b4     0.00000    2    3    4      C-C-H
    Torsions:
      STOR      st1    -0.00000    1    2    3    4   H-C-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 34
    nshell = 12
    nprim  = 30
    name = "6-31G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    H    0.239001  0.760999
      2    C   -0.239001  2.997586  3.234686  0.006729
      3    C   -0.239001  2.997586  3.234686  0.006729
      4    H    0.239001  0.760999

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 7
    docc = [ 3 0 0 0 0 2 1 1 ]

  The following keywords in "opt_c2h2scf631gsd2hopt.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         1.96 1.95
  NAO:                        0.03 0.02
  calc:                       1.80 1.80
    compute gradient:         1.01 1.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.12 0.11
      overlap gradient:       0.05 0.05
      two electron gradient:  0.84 0.85
        contribution:         0.66 0.66
          start thread:       0.66 0.66
          stop thread:        0.00 0.00
        setup:                0.18 0.19
    vector:                   0.78 0.78
      density:                0.01 0.02
      evals:                  0.04 0.03
      extrap:                 0.05 0.05
      fock:                   0.59 0.60
        accum:                0.00 0.00
        ao_gmat:              0.39 0.37
          start thread:       0.39 0.37
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.02 0.01
        setup:                0.07 0.09
        sum:                  0.00 0.00
        symm:                 0.08 0.11
  input:                      0.13 0.13
    vector:                   0.04 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.01
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:53:14 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/opt_c2h2scf631gsd2hopt.qci0000644001335200001440000000212710250460751023417 0ustar  cljanssuserstest_basis:
6-31G*
beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

h2:
  H 0 0  0.37
  H 0 0 -0.37

fixed:

test_method:
scf
frequencies:
no
test_molecule_symmetry:
d2h d2h  d2h  cs  d2h  c2v c2v
label:
optimization test series
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

socc:
auto
state:
1
optimize:
yes
docc:
auto
fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

grid:
default
test_molecule:
h2  beh2 b2h6 nh3 c2h2 h2o hf 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

test_calc:
opt
basis:
6-31G*
hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/opt_h2oscf631gsc2vopt.in0000644001335200001440000000274610250460751023227 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: optimization test series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = yes
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/opt_h2oscf631gsc2vopt.out0000644001335200001440000003640510250460751023427 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n86
  Start Time: Sun Jan  9 18:52:49 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            10     1     5     3
        Maximum orthogonalization residual = 4.66486
        Minimum orthogonalization residual = 0.0222403
        The number of electrons in the projected density = 9.95773

  docc = [ 3 0 1 1 ]
  nbasis = 19

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = opt_h2oscf631gsc2vopt
    restart_file  = opt_h2oscf631gsc2vopt.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 118164 bytes
  integral cache = 31878796 bytes
  nuclear repulsion energy =    9.2104861547

                 19108 integrals
  iter     1 energy =  -75.8307216492 delta = 2.13028e-01
                 19108 integrals
  iter     2 energy =  -75.9880912678 delta = 5.78025e-02
                 19108 integrals
  iter     3 energy =  -76.0053691657 delta = 1.49677e-02
                 19108 integrals
  iter     4 energy =  -76.0097788236 delta = 6.90701e-03
                 19108 integrals
  iter     5 energy =  -76.0100911304 delta = 2.33133e-03
                 19108 integrals
  iter     6 energy =  -76.0101026532 delta = 5.18848e-04
                 19108 integrals
  iter     7 energy =  -76.0101028404 delta = 5.71653e-05
                 19108 integrals
  iter     8 energy =  -76.0101028565 delta = 1.88672e-05
                 19108 integrals
  iter     9 energy =  -76.0101028575 delta = 4.62341e-06
                 19108 integrals
  iter    10 energy =  -76.0101028576 delta = 1.26847e-06

  HOMO is     1  B2 =  -0.495944
  LUMO is     4  A1 =   0.211882

  total scf energy =  -76.0101028576

  SCF::compute: gradient accuracy = 1.0000000e-04

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0012972179
       2   H   0.0125408919  -0.0000000000   0.0006486090
       3   H  -0.0125408919  -0.0000000000   0.0006486090

  Max Gradient     :   0.0125408919   0.0001000000  no
  Max Displacement :   0.0487546515   0.0001000000  no
  Gradient*Displace:   0.0012507475   0.0001000000  no

  taking step of size 0.063930

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000     0.0000000000     0.3775858655]
       2     H [    0.7542001477     0.0000000000    -0.1837929328]
       3     H [   -0.7542001477    -0.0000000000    -0.1837929328]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 9.8557377e-07

  integral intermediate storage = 118164 bytes
  integral cache = 31878796 bytes
  nuclear repulsion energy =    9.3562376980

  Using symmetric orthogonalization.
  n(basis):            10     1     5     3
  Maximum orthogonalization residual = 4.70804
  Minimum orthogonalization residual = 0.0216818
                 19108 integrals
  iter     1 energy =  -76.0097557063 delta = 2.09811e-01
                 19108 integrals
  iter     2 energy =  -76.0105770743 delta = 3.19642e-03
                 19108 integrals
  iter     3 energy =  -76.0106053593 delta = 7.18704e-04
                 19108 integrals
  iter     4 energy =  -76.0106098699 delta = 2.19131e-04
                 19108 integrals
  iter     5 energy =  -76.0106103138 delta = 7.47907e-05
                 19108 integrals
  iter     6 energy =  -76.0106103599 delta = 2.96363e-05
                 19108 integrals
  iter     7 energy =  -76.0106103615 delta = 6.07786e-06
                 19108 integrals
  iter     8 energy =  -76.0106103615 delta = 1.16962e-06

  HOMO is     1  B2 =  -0.498265
  LUMO is     4  A1 =   0.214715

  total scf energy =  -76.0106103615

  SCF::compute: gradient accuracy = 9.8557377e-05

  Total Gradient:
       1   O   0.0000000000   0.0000000000  -0.0121220377
       2   H  -0.0051841511  -0.0000000000   0.0060610189
       3   H   0.0051841511  -0.0000000000   0.0060610189

  Max Gradient     :   0.0121220377   0.0001000000  no
  Max Displacement :   0.0139332833   0.0001000000  no
  Gradient*Displace:   0.0002581867   0.0001000000  no

  taking step of size 0.025958

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000     0.0000000000     0.3849590420]
       2     H [    0.7544470220     0.0000000000    -0.1874795210]
       3     H [   -0.7544470220    -0.0000000000    -0.1874795210]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 5.1964532e-07

  integral intermediate storage = 118164 bytes
  integral cache = 31878796 bytes
  nuclear repulsion energy =    9.2910630284

  Using symmetric orthogonalization.
  n(basis):            10     1     5     3
  Maximum orthogonalization residual = 4.69578
  Minimum orthogonalization residual = 0.0219207
                 19108 integrals
  iter     1 energy =  -76.0105741649 delta = 2.09563e-01
                 19108 integrals
  iter     2 energy =  -76.0107311427 delta = 2.10929e-03
                 19108 integrals
  iter     3 energy =  -76.0107428240 delta = 4.95522e-04
                 19108 integrals
  iter     4 energy =  -76.0107455227 delta = 1.90060e-04
                 19108 integrals
  iter     5 energy =  -76.0107459216 delta = 7.97293e-05
                 19108 integrals
  iter     6 energy =  -76.0107459700 delta = 4.00757e-05
                 19108 integrals
  iter     7 energy =  -76.0107459703 delta = 2.48821e-06

  HOMO is     1  B2 =  -0.498181
  LUMO is     4  A1 =   0.213099

  total scf energy =  -76.0107459703

  SCF::compute: gradient accuracy = 5.1964532e-05

  Total Gradient:
       1   O   0.0000000000   0.0000000000  -0.0006533725
       2   H  -0.0000844542  -0.0000000000   0.0003266862
       3   H   0.0000844542  -0.0000000000   0.0003266862
  NOTICE: function()->actual_gradient_accuracy() > accuracy_:
          function()->actual_gradient_accuracy() =  4.38494320e-05
                                       accuracy_ =  2.63966960e-05

  SCF::compute: energy accuracy = 2.6396696e-07

  integral intermediate storage = 118164 bytes
  integral cache = 31878796 bytes
  nuclear repulsion energy =    9.2910630284

                 19108 integrals
  iter     1 energy =  -76.0107459703 delta = 2.09893e-01
                 19108 integrals
  iter     2 energy =  -76.0107459703 delta = 4.92639e-08

  HOMO is     1  B2 =  -0.498181
  LUMO is     4  A1 =   0.213099

  total scf energy =  -76.0107459703

  SCF::compute: gradient accuracy = 2.6396696e-05

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0006534412
       2   H  -0.0000844488  -0.0000000000   0.0003267206
       3   H   0.0000844488  -0.0000000000   0.0003267206

  Max Gradient     :   0.0006534412   0.0001000000  no
  Max Displacement :   0.0012309589   0.0001000000  no
  Gradient*Displace:   0.0000010798   0.0001000000  yes

  taking step of size 0.002272

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000     0.0000000000     0.3856104375]
       2     H [    0.7540498760     0.0000000000    -0.1878052187]
       3     H [   -0.7540498760    -0.0000000000    -0.1878052187]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 2.6399364e-08

  integral intermediate storage = 118164 bytes
  integral cache = 31878796 bytes
  nuclear repulsion energy =    9.2886545467

  Using symmetric orthogonalization.
  n(basis):            10     1     5     3
  Maximum orthogonalization residual = 4.69558
  Minimum orthogonalization residual = 0.0219296
                 19108 integrals
  iter     1 energy =  -76.0107455613 delta = 2.09870e-01
                 19108 integrals
  iter     2 energy =  -76.0107464373 delta = 1.52828e-04
                 19108 integrals
  iter     3 energy =  -76.0107464954 delta = 3.61713e-05
                 19108 integrals
  iter     4 energy =  -76.0107465059 delta = 1.17525e-05
                 19108 integrals
  iter     5 energy =  -76.0107465079 delta = 5.94541e-06
                 19108 integrals
  iter     6 energy =  -76.0107465082 delta = 2.76515e-06
                 19108 integrals
  iter     7 energy =  -76.0107465082 delta = 2.09024e-07
                 19108 integrals
  iter     8 energy =  -76.0107465082 delta = 3.15665e-08

  HOMO is     1  B2 =  -0.498211
  LUMO is     4  A1 =   0.213022

  total scf energy =  -76.0107465082

  SCF::compute: gradient accuracy = 2.6399364e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0000066783
       2   H  -0.0000111957  -0.0000000000   0.0000033391
       3   H   0.0000111957  -0.0000000000   0.0000033391

  Max Gradient     :   0.0000111957   0.0001000000  yes
  Max Displacement :   0.0000312767   0.0001000000  yes
  Gradient*Displace:   0.0000000006   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -76.0107465082

  Function Parameters:
    value_accuracy    = 4.332794e-09 (2.639936e-08) (computed)
    gradient_accuracy = 4.332794e-07 (2.639936e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3856104375]
         2     H [    0.7540498760     0.0000000000    -0.1878052187]
         3     H [   -0.7540498760    -0.0000000000    -0.1878052187]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.94731    1    2         O-H
      STRE       s2     0.94731    1    3         O-H
    Bends:
      BEND       b1   105.49780    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 19
    nshell = 8
    nprim  = 19
    name = "6-31G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    O   -0.954762  3.748700  5.194814  0.011248
      2    H    0.477381  0.522619
      3    H    0.477381  0.522619

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "opt_h2oscf631gsc2vopt.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.54 0.54
  NAO:                        0.01 0.01
  calc:                       0.44 0.44
    compute gradient:         0.17 0.17
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.02 0.01
      two electron gradient:  0.12 0.13
        contribution:         0.06 0.06
          start thread:       0.06 0.06
          stop thread:        0.00 0.00
        setup:                0.06 0.06
    vector:                   0.26 0.27
      density:                0.01 0.01
      evals:                  0.03 0.02
      extrap:                 0.06 0.03
      fock:                   0.12 0.17
        accum:                0.00 0.00
        ao_gmat:              0.06 0.07
          start thread:       0.06 0.07
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.04
        sum:                  0.00 0.00
        symm:                 0.06 0.05
  input:                      0.09 0.09
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:52:49 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/opt_h2oscf631gsc2vopt.qci0000644001335200001440000000210210250460751023357 0ustar  cljanssuserstest_basis:
6-31G*
beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

h2:
  H 0 0  0.37
  H 0 0 -0.37

fixed:

test_method:
scf
frequencies:
no
test_molecule_symmetry:
d2h d2h  d2h  cs  d2h  c2v c2v
label:
optimization test series
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

socc:
auto
state:
1
optimize:
yes
docc:
auto
fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

grid:
default
test_molecule:
h2  beh2 b2h6 nh3 c2h2 h2o hf 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

test_calc:
opt
basis:
6-31G*
hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/opt_h2scf631gsd2hopt.in0000644001335200001440000000263610250460751023031 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: optimization test series
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.000000000000     0.000000000000    -0.370000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = yes
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/opt_h2scf631gsd2hopt.out0000644001335200001440000002761410250460751023235 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n106
  Start Time: Sun Jan  9 18:53:19 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1.65987
      Minimum orthogonalization residual = 0.340127
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 2

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 2107 bytes
      integral cache = 31997845 bytes
      nuclear repulsion energy =    0.7151043905

                         4 integrals
      iter     1 energy =   -1.1167593102 delta = 6.95656e-01
                         4 integrals
      iter     2 energy =   -1.1167593102 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.578554
      LUMO is     1 B1u =   0.671144

      total scf energy =   -1.1167593102

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             2     0     0     0     0     2     0     0
        Maximum orthogonalization residual = 2.83897
        Minimum orthogonalization residual = 0.096229
        The number of electrons in the projected density = 1.9994

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 4

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = opt_h2scf631gsd2hopt
    restart_file  = opt_h2scf631gsd2hopt.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 3698 bytes
  integral cache = 31996142 bytes
  nuclear repulsion energy =    0.7151043905

                    31 integrals
  iter     1 energy =   -1.1233355606 delta = 2.09095e-01
                    31 integrals
  iter     2 energy =   -1.1266776571 delta = 2.60730e-02
                    31 integrals
  iter     3 energy =   -1.1267553176 delta = 4.55836e-03
                    31 integrals
  iter     4 energy =   -1.1267553180 delta = 9.85737e-06

  HOMO is     1  Ag =  -0.595817
  LUMO is     1 B1u =   0.238473

  total scf energy =   -1.1267553180

  SCF::compute: gradient accuracy = 1.0000000e-04

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0075613228
       2   H   0.0000000000   0.0000000000  -0.0075613228

  Max Gradient     :   0.0075613228   0.0001000000  no
  Max Displacement :   0.0175592399   0.0001000000  no
  Gradient*Displace:   0.0002655422   0.0001000000  no

  taking step of size 0.035118

  CLHF: changing atomic coordinates:
  Molecular formula: H2
  molecule: (
    symmetry = d2h
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     H [    0.0000000000    -0.0000000000     0.3607080497]
       2     H [    0.0000000000    -0.0000000000    -0.3607080497]
    }
  )
  Atomic Masses:
      1.00783    1.00783

  SCF::compute: energy accuracy = 3.7806614e-07

  integral intermediate storage = 3698 bytes
  integral cache = 31996142 bytes
  nuclear repulsion energy =    0.7335256995

  Using symmetric orthogonalization.
  n(basis):             2     0     0     0     0     2     0     0
  Maximum orthogonalization residual = 2.85632
  Minimum orthogonalization residual = 0.0924191
                    31 integrals
  iter     1 energy =   -1.1266523381 delta = 1.97421e-01
                    31 integrals
  iter     2 energy =   -1.1267705199 delta = 4.80282e-03
                    31 integrals
  iter     3 energy =   -1.1267731700 delta = 8.36837e-04
                    31 integrals
  iter     4 energy =   -1.1267731700 delta = 9.97992e-08

  HOMO is     1  Ag =  -0.601523
  LUMO is     1 B1u =   0.243423

  total scf energy =   -1.1267731700

  SCF::compute: gradient accuracy = 3.7806614e-05

  Total Gradient:
       1   H  -0.0000000000   0.0000000000  -0.0068340696
       2   H   0.0000000000   0.0000000000   0.0068340696

  Max Gradient     :   0.0068340696   0.0001000000  no
  Max Displacement :   0.0083360748   0.0001000000  no
  Gradient*Displace:   0.0001139386   0.0001000000  no

  taking step of size 0.016672

  CLHF: changing atomic coordinates:
  Molecular formula: H2
  molecule: (
    symmetry = d2h
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     H [   -0.0000000000     0.0000000000     0.3651193109]
       2     H [   -0.0000000000     0.0000000000    -0.3651193109]
    }
  )
  Atomic Masses:
      1.00783    1.00783

  SCF::compute: energy accuracy = 3.4170348e-07

  integral intermediate storage = 3698 bytes
  integral cache = 31996142 bytes
  nuclear repulsion energy =    0.7246634638

  Using symmetric orthogonalization.
  n(basis):             2     0     0     0     0     2     0     0
  Maximum orthogonalization residual = 2.84809
  Minimum orthogonalization residual = 0.0942263
                    31 integrals
  iter     1 energy =   -1.1268002488 delta = 1.99692e-01
                    31 integrals
  iter     2 energy =   -1.1268271627 delta = 2.30593e-03
                    31 integrals
  iter     3 energy =   -1.1268277719 delta = 4.02560e-04
                    31 integrals
  iter     4 energy =   -1.1268277719 delta = 3.72673e-08

  HOMO is     1  Ag =  -0.598798
  LUMO is     1 B1u =   0.241078

  total scf energy =   -1.1268277719

  SCF::compute: gradient accuracy = 3.4170348e-05

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0002167132
       2   H  -0.0000000000   0.0000000000  -0.0002167132

  Max Gradient     :   0.0002167132   0.0001000000  no
  Max Displacement :   0.0002562180   0.0001000000  no
  Gradient*Displace:   0.0000001111   0.0001000000  yes

  taking step of size 0.000512

  CLHF: changing atomic coordinates:
  Molecular formula: H2
  molecule: (
    symmetry = d2h
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     H [    0.0000000000    -0.0000000000     0.3649837261]
       2     H [    0.0000000000    -0.0000000000    -0.3649837261]
    }
  )
  Atomic Masses:
      1.00783    1.00783

  SCF::compute: energy accuracy = 1.0835659e-08

  integral intermediate storage = 3698 bytes
  integral cache = 31996142 bytes
  nuclear repulsion energy =    0.7249326629

  Using symmetric orthogonalization.
  n(basis):             2     0     0     0     0     2     0     0
  Maximum orthogonalization residual = 2.84834
  Minimum orthogonalization residual = 0.0941708
                    31 integrals
  iter     1 energy =   -1.1268278032 delta = 1.98943e-01
                    31 integrals
  iter     2 energy =   -1.1268278284 delta = 7.04798e-05
                    31 integrals
  iter     3 energy =   -1.1268278290 delta = 1.23005e-05
                    31 integrals
  iter     4 energy =   -1.1268278290 delta = 3.08679e-11

  HOMO is     1  Ag =  -0.598882
  LUMO is     1 B1u =   0.241150

  total scf energy =   -1.1268278290

  SCF::compute: gradient accuracy = 1.0835659e-06

  Total Gradient:
       1   H  -0.0000000000  -0.0000000000   0.0000059601
       2   H   0.0000000000  -0.0000000000  -0.0000059601

  Max Gradient     :   0.0000059601   0.0001000000  yes
  Max Displacement :   0.0000072458   0.0001000000  yes
  Gradient*Displace:   0.0000000001   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:   -1.1268278290

  Function Parameters:
    value_accuracy    = 0.000000e+00 (1.083566e-08) (computed)
    gradient_accuracy = 0.000000e+00 (1.083566e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000    -0.0000000000     0.3649837261]
         2     H [    0.0000000000    -0.0000000000    -0.3649837261]
      }
    )
    Atomic Masses:
        1.00783    1.00783

    Bonds:
      STRE       s1     0.72997    1    2         H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 4
    nshell = 4
    nprim  = 8
    name = "6-31G*"
  Natural Population Analysis:
     n   atom    charge     ne(S) 
      1    H    0.000000  1.000000
      2    H    0.000000  1.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "opt_h2scf631gsd2hopt.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.14 0.14
  NAO:                        0.00 0.00
  calc:                       0.07 0.07
    compute gradient:         0.03 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.04 0.05
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.01
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.07 0.07
    vector:                   0.01 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:53:19 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/opt_h2scf631gsd2hopt.qci0000644001335200001440000000203710250460751023172 0ustar  cljanssuserstest_basis:
6-31G*
beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

h2:
  H 0 0  0.37
  H 0 0 -0.37

fixed:

test_method:
scf
frequencies:
no
test_molecule_symmetry:
d2h d2h  d2h  cs  d2h  c2v c2v
label:
optimization test series
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

socc:
auto
state:
1
optimize:
yes
docc:
auto
fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  H 0 0  0.37
  H 0 0 -0.37

grid:
default
test_molecule:
h2  beh2 b2h6 nh3 c2h2 h2o hf 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

test_calc:
opt
basis:
6-31G*
hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/opt_hfscf631gsc2vopt.in0000644001335200001440000000263610250460751023132 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: optimization test series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     0.500000000000 ]
     F     [     0.000000000000     0.000000000000    -0.500000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = yes
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/opt_hfscf631gsc2vopt.out0000644001335200001440000004340410250460751023331 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n68
  Start Time: Sun Jan  9 18:53:07 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.5583
      Minimum orthogonalization residual = 0.46927
      docc = [ 3 0 1 1 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    4.7625952410

                       510 integrals
      iter     1 energy =  -98.3085820448 delta = 9.40176e-01
                       510 integrals
      iter     2 energy =  -98.5527588605 delta = 2.16372e-01
                       510 integrals
      iter     3 energy =  -98.5702034832 delta = 6.76557e-02
                       510 integrals
      iter     4 energy =  -98.5704880239 delta = 7.76117e-03
                       510 integrals
      iter     5 energy =  -98.5704897454 delta = 4.86598e-04
                       510 integrals
      iter     6 energy =  -98.5704897463 delta = 1.64698e-05

      HOMO is     1  B1 =  -0.462377
      LUMO is     4  A1 =   0.546982

      total scf energy =  -98.5704897463

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            10     1     3     3
        Maximum orthogonalization residual = 3.83802
        Minimum orthogonalization residual = 0.0132853
        The number of electrons in the projected density = 9.9382

  docc = [ 3 0 1 1 ]
  nbasis = 17

  Molecular formula HF

  MPQC options:
    matrixkit     = 
    filename      = opt_hfscf631gsc2vopt
    restart_file  = opt_hfscf631gsc2vopt.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 110517 bytes
  integral cache = 31887035 bytes
  nuclear repulsion energy =    4.7625952410

                 17913 integrals
  iter     1 energy =  -99.7951157026 delta = 2.51002e-01
                 17913 integrals
  iter     2 energy =  -99.9614795116 delta = 8.09973e-02
                 17913 integrals
  iter     3 energy =  -99.9880533036 delta = 2.08726e-02
                 17913 integrals
  iter     4 energy =  -99.9945770793 delta = 9.46445e-03
                 17913 integrals
  iter     5 energy =  -99.9949151144 delta = 2.19066e-03
                 17913 integrals
  iter     6 energy =  -99.9949429014 delta = 8.20223e-04
                 17913 integrals
  iter     7 energy =  -99.9949429592 delta = 3.52850e-05
                 17913 integrals
  iter     8 energy =  -99.9949429606 delta = 5.29558e-06

  HOMO is     1  B1 =  -0.620645
  LUMO is     4  A1 =   0.192104

  total scf energy =  -99.9949429606

  SCF::compute: gradient accuracy = 1.0000000e-04

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0855138021
       2   F   0.0000000000   0.0000000000  -0.0855138021

  Max Gradient     :   0.0855138021   0.0001000000  no
  Max Displacement :   0.1480162046   0.0001000000  no
  Gradient*Displace:   0.0253148569   0.0001000000  no

  taking step of size 0.296032

  CLHF: changing atomic coordinates:
  Molecular formula: HF
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     H [   -0.0000000000     0.0000000000     0.4216731921]
       2     F [    0.0000000000     0.0000000000    -0.4216731921]
    }
  )
  Atomic Masses:
      1.00783   18.99840

  SCF::compute: energy accuracy = 4.2756901e-06

  integral intermediate storage = 110517 bytes
  integral cache = 31887035 bytes
  nuclear repulsion energy =    5.6472587429

  Using symmetric orthogonalization.
  n(basis):            10     1     3     3
  Maximum orthogonalization residual = 4.04228
  Minimum orthogonalization residual = 0.0111862
                 17913 integrals
  iter     1 energy =  -99.9620365072 delta = 2.47770e-01
                 17913 integrals
  iter     2 energy =  -99.9945436253 delta = 2.58972e-02
                 17913 integrals
  iter     3 energy =  -99.9960420951 delta = 5.10590e-03
                 17913 integrals
  iter     4 energy =  -99.9962574317 delta = 1.67775e-03
                 17913 integrals
  iter     5 energy =  -99.9962865634 delta = 6.11629e-04
                 17913 integrals
  iter     6 energy =  -99.9962889952 delta = 2.41821e-04
                 17913 integrals
  iter     7 energy =  -99.9962890023 delta = 1.06372e-05

  HOMO is     1  B2 =  -0.636693
  LUMO is     4  A1 =   0.236106

  total scf energy =  -99.9962890023

  SCF::compute: gradient accuracy = 4.2756901e-04

  Total Gradient:
       1   H  -0.0000000000   0.0000000000  -0.1124355244
       2   F   0.0000000000  -0.0000000000   0.1124355244
  NOTICE: maxabs_gradient increased from 8.5514e-02 to 1.1244e-01

  Max Gradient     :   0.1124355244   0.0001000000  no
  Max Displacement :   0.0840734337   0.0001000000  no
  Gradient*Displace:   0.0189056812   0.0001000000  no

  taking step of size 0.168147

  CLHF: changing atomic coordinates:
  Molecular formula: HF
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     H [   -0.0000000000     0.0000000000     0.4661629404]
       2     F [    0.0000000000     0.0000000000    -0.4661629404]
    }
  )
  Atomic Masses:
      1.00783   18.99840

  SCF::compute: energy accuracy = 5.6217762e-06

  integral intermediate storage = 110517 bytes
  integral cache = 31887035 bytes
  nuclear repulsion energy =    5.1082945769

  Using symmetric orthogonalization.
  n(basis):            10     1     3     3
  Maximum orthogonalization residual = 3.92454
  Minimum orthogonalization residual = 0.0124068
                 17913 integrals
  iter     1 energy =  -99.9905785603 delta = 2.43586e-01
                 17913 integrals
  iter     2 energy = -100.0018045546 delta = 1.33002e-02
                 17913 integrals
  iter     3 energy = -100.0022960191 delta = 2.74379e-03
                 17913 integrals
  iter     4 energy = -100.0023612131 delta = 9.13221e-04
                 17913 integrals
  iter     5 energy = -100.0023719344 delta = 3.60510e-04
                 17913 integrals
  iter     6 energy = -100.0023730561 delta = 1.63784e-04
                 17913 integrals
  iter     7 energy = -100.0023730596 delta = 7.79740e-06

  HOMO is     1  B1 =  -0.626975
  LUMO is     4  A1 =   0.212744

  total scf energy = -100.0023730596

  SCF::compute: gradient accuracy = 5.6217762e-04

  Total Gradient:
       1   H  -0.0000000000   0.0000000000   0.0257819270
       2   F   0.0000000000  -0.0000000000  -0.0257819270

  Max Gradient     :   0.0257819270   0.0001000000  no
  Max Displacement :   0.0156823549   0.0001000000  no
  Gradient*Displace:   0.0008086427   0.0001000000  no

  taking step of size 0.031365

  CLHF: changing atomic coordinates:
  Molecular formula: HF
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     H [    0.0000000000    -0.0000000000     0.4578641950]
       2     F [    0.0000000000     0.0000000000    -0.4578641950]
    }
  )
  Atomic Masses:
      1.00783   18.99840

  SCF::compute: energy accuracy = 1.2890964e-06

  integral intermediate storage = 110517 bytes
  integral cache = 31887035 bytes
  nuclear repulsion energy =    5.2008819354

  Using symmetric orthogonalization.
  n(basis):            10     1     3     3
  Maximum orthogonalization residual = 3.94625
  Minimum orthogonalization residual = 0.0121843
                 17913 integrals
  iter     1 energy = -100.0025186146 delta = 2.44055e-01
                 17913 integrals
  iter     2 energy = -100.0028608027 delta = 2.41001e-03
                 17913 integrals
  iter     3 energy = -100.0028767153 delta = 4.99815e-04
                 17913 integrals
  iter     4 energy = -100.0028788730 delta = 1.65569e-04
                 17913 integrals
  iter     5 energy = -100.0028792121 delta = 6.52310e-05
                 17913 integrals
  iter     6 energy = -100.0028792446 delta = 2.79224e-05
                 17913 integrals
  iter     7 energy = -100.0028792447 delta = 1.34899e-06

  HOMO is     1  B1 =  -0.628666
  LUMO is     4  A1 =   0.217455

  total scf energy = -100.0028792447

  SCF::compute: gradient accuracy = 1.2890964e-04

  Total Gradient:
       1   H   0.0000000000  -0.0000000000   0.0061083628
       2   F  -0.0000000000   0.0000000000  -0.0061083628

  Max Gradient     :   0.0061083628   0.0001000000  no
  Max Displacement :   0.0048691489   0.0001000000  no
  Gradient*Displace:   0.0000594851   0.0001000000  yes

  taking step of size 0.009738

  CLHF: changing atomic coordinates:
  Molecular formula: HF
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     H [   -0.0000000000     0.0000000000     0.4552875521]
       2     F [    0.0000000000     0.0000000000    -0.4552875521]
    }
  )
  Atomic Masses:
      1.00783   18.99840

  SCF::compute: energy accuracy = 3.0541814e-07

  integral intermediate storage = 110517 bytes
  integral cache = 31887035 bytes
  nuclear repulsion energy =    5.2303156749

  Using symmetric orthogonalization.
  n(basis):            10     1     3     3
  Maximum orthogonalization residual = 3.95301
  Minimum orthogonalization residual = 0.0121147
                 17913 integrals
  iter     1 energy = -100.0028704593 delta = 2.43950e-01
                 17913 integrals
  iter     2 energy = -100.0029049825 delta = 7.64225e-04
                 17913 integrals
  iter     3 energy = -100.0029065613 delta = 1.57933e-04
                 17913 integrals
  iter     4 energy = -100.0029067756 delta = 5.23021e-05
                 17913 integrals
  iter     5 energy = -100.0029068091 delta = 2.04197e-05
                 17913 integrals
  iter     6 energy = -100.0029068123 delta = 8.79082e-06
                 17913 integrals
  iter     7 energy = -100.0029068123 delta = 4.17914e-07

  HOMO is     1  B2 =  -0.629202
  LUMO is     4  A1 =   0.218887

  total scf energy = -100.0029068123

  SCF::compute: gradient accuracy = 3.0541814e-05

  Total Gradient:
       1   H  -0.0000000000   0.0000000000  -0.0004867119
       2   F   0.0000000000  -0.0000000000   0.0004867119

  Max Gradient     :   0.0004867119   0.0001000000  no
  Max Displacement :   0.0003593398   0.0001000000  no
  Gradient*Displace:   0.0000003498   0.0001000000  yes

  taking step of size 0.000719

  CLHF: changing atomic coordinates:
  Molecular formula: HF
  molecule: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     H [   -0.0000000000     0.0000000000     0.4554777066]
       2     F [    0.0000000000     0.0000000000    -0.4554777066]
    }
  )
  Atomic Masses:
      1.00783   18.99840

  SCF::compute: energy accuracy = 2.4335596e-08

  integral intermediate storage = 110517 bytes
  integral cache = 31887035 bytes
  nuclear repulsion energy =    5.2281321042

  Using symmetric orthogonalization.
  n(basis):            10     1     3     3
  Maximum orthogonalization residual = 3.95251
  Minimum orthogonalization residual = 0.0121198
                 17913 integrals
  iter     1 energy = -100.0029067844 delta = 2.43895e-01
                 17913 integrals
  iter     2 energy = -100.0029069742 delta = 5.65426e-05
                 17913 integrals
  iter     3 energy = -100.0029069828 delta = 1.16825e-05
                 17913 integrals
  iter     4 energy = -100.0029069840 delta = 3.86959e-06
                 17913 integrals
  iter     5 energy = -100.0029069842 delta = 1.50976e-06
                 17913 integrals
  iter     6 energy = -100.0029069842 delta = 6.51932e-07
                 17913 integrals
  iter     7 energy = -100.0029069842 delta = 3.09423e-08

  HOMO is     1  B1 =  -0.629163
  LUMO is     4  A1 =   0.218782

  total scf energy = -100.0029069842

  SCF::compute: gradient accuracy = 2.4335596e-06

  Total Gradient:
       1   H  -0.0000000000   0.0000000000   0.0000082485
       2   F   0.0000000000  -0.0000000000  -0.0000082485
  NOTICE: function()->actual_gradient_accuracy() > accuracy_:
          function()->actual_gradient_accuracy() =  4.85706101e-07
                                       accuracy_ =  4.12423416e-07

  SCF::compute: energy accuracy = 4.1242342e-09

  integral intermediate storage = 110517 bytes
  integral cache = 31887035 bytes
  nuclear repulsion energy =    5.2281321042

                 17913 integrals
  iter     1 energy = -100.0029069842 delta = 2.43899e-01
                 17913 integrals
  iter     2 energy = -100.0029069842 delta = 2.29822e-10

  HOMO is     1  B2 =  -0.629163
  LUMO is     4  A1 =   0.218782

  total scf energy = -100.0029069842

  SCF::compute: gradient accuracy = 4.1242342e-07

  Total Gradient:
       1   H  -0.0000000000   0.0000000000   0.0000082492
       2   F   0.0000000000  -0.0000000000  -0.0000082492

  Max Gradient     :   0.0000082492   0.0001000000  yes
  Max Displacement :   0.0000059889   0.0001000000  yes
  Gradient*Displace:   0.0000000001   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy: -100.0029069842

  Function Parameters:
    value_accuracy    = 1.078670e-10 (4.124234e-09) (computed)
    gradient_accuracy = 1.078670e-08 (4.124234e-07) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HF
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [   -0.0000000000     0.0000000000     0.4554777066]
         2     F [    0.0000000000     0.0000000000    -0.4554777066]
      }
    )
    Atomic Masses:
        1.00783   18.99840

    Bonds:
      STRE       s1     0.91096    1    2         H-F

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 17
    nshell = 6
    nprim  = 15
    name = "6-31G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    H    0.555518  0.444482
      2    F   -0.555518  3.908708  5.639281  0.007529

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "opt_hfscf631gsc2vopt.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.58 0.58
  NAO:                        0.01 0.01
  calc:                       0.49 0.49
    compute gradient:         0.17 0.17
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.02
      overlap gradient:       0.00 0.02
      two electron gradient:  0.14 0.13
        contribution:         0.07 0.05
          start thread:       0.07 0.05
          stop thread:        0.00 0.00
        setup:                0.07 0.08
    vector:                   0.32 0.31
      density:                0.00 0.01
      evals:                  0.00 0.02
      extrap:                 0.03 0.04
      fock:                   0.22 0.19
        accum:                0.00 0.00
        ao_gmat:              0.08 0.08
          start thread:       0.08 0.08
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.04
        sum:                  0.00 0.00
        symm:                 0.12 0.05
  input:                      0.08 0.08
    vector:                   0.02 0.02
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:53:07 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/opt_hfscf631gsc2vopt.qci0000644001335200001440000000204110250460751023266 0ustar  cljanssuserstest_basis:
6-31G*
beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

h2:
  H 0 0  0.37
  H 0 0 -0.37

fixed:

test_method:
scf
frequencies:
no
test_molecule_symmetry:
d2h d2h  d2h  cs  d2h  c2v c2v
label:
optimization test series
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

socc:
auto
state:
1
optimize:
yes
docc:
auto
fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  H  0 0  0.50
  F  0 0 -0.50

grid:
default
test_molecule:
h2  beh2 b2h6 nh3 c2h2 h2o hf 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

test_calc:
opt
basis:
6-31G*
hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/opt_nh3scf631gscsopt.in0000644001335200001440000000305510250460751023134 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: optimization test series
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     N     [     0.000000000000     0.252365857000     0.000000000000 ]
     H     [    -0.486150513000    -0.084121957000     0.824716866000 ]
     H     [    -0.486150513000    -0.084121957000    -0.824716866000 ]
     H     [     0.952301025000    -0.084121957000     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = yes
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/opt_nh3scf631gscsopt.out0000644001335200001440000004752610250460751023350 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n106
  Start Time: Sun Jan  9 18:53:20 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     2
      Maximum orthogonalization residual = 2.16204
      Minimum orthogonalization residual = 0.270539
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 20487 bytes
      integral cache = 31978937 bytes
      nuclear repulsion energy =   11.9274502439

                       802 integrals
      iter     1 energy =  -55.2019607415 delta = 5.97534e-01
                       802 integrals
      iter     2 energy =  -55.4392428450 delta = 1.84249e-01
                       802 integrals
      iter     3 energy =  -55.4516791940 delta = 4.62186e-02
                       802 integrals
      iter     4 energy =  -55.4526444791 delta = 1.64315e-02
                       802 integrals
      iter     5 energy =  -55.4526850309 delta = 3.57988e-03
                       802 integrals
      iter     6 energy =  -55.4526875619 delta = 9.97984e-04
                       802 integrals
      iter     7 energy =  -55.4526875628 delta = 1.81651e-05

      HOMO is     4  A' =  -0.343041
      LUMO is     5  A' =   0.628812

      total scf energy =  -55.4526875628

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            15     6
        Maximum orthogonalization residual = 5.21721
        Minimum orthogonalization residual = 0.0227983
        The number of electrons in the projected density = 9.9758

  docc = [ 4 1 ]
  nbasis = 21

  Molecular formula H3N

  MPQC options:
    matrixkit     = 
    filename      = opt_nh3scf631gscsopt
    restart_file  = opt_nh3scf631gscsopt.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 127607 bytes
  integral cache = 31868697 bytes
  nuclear repulsion energy =   11.9274502439

                 26782 integrals
  iter     1 energy =  -56.0722492988 delta = 1.79547e-01
                 26782 integrals
  iter     2 energy =  -56.1743015996 delta = 3.40540e-02
                 26782 integrals
  iter     3 energy =  -56.1819468417 delta = 8.40328e-03
                 26782 integrals
  iter     4 energy =  -56.1832654908 delta = 3.88005e-03
                 26782 integrals
  iter     5 energy =  -56.1834809220 delta = 1.90262e-03
                 26778 integrals
  iter     6 energy =  -56.1834862454 delta = 3.41922e-04
                 26782 integrals
  iter     7 energy =  -56.1834866022 delta = 1.00008e-04
                 26782 integrals
  iter     8 energy =  -56.1834866691 delta = 5.97395e-05
                 26782 integrals
  iter     9 energy =  -56.1834866714 delta = 1.23661e-05
                 26782 integrals
  iter    10 energy =  -56.1834866714 delta = 1.12405e-06

  HOMO is     4  A' =  -0.411765
  LUMO is     5  A' =   0.221903

  total scf energy =  -56.1834866714

  SCF::compute: gradient accuracy = 1.0000000e-04

  Total Gradient:
       1   N   0.0062098652   0.0013046366   0.0000000000
       2   H  -0.0084290448  -0.0011581745   0.0112694588
       3   H  -0.0084290448  -0.0011581745  -0.0112694588
       4   H   0.0106482244   0.0010117124   0.0000000000

  Max Gradient     :   0.0112694588   0.0001000000  no
  Max Displacement :   0.0491389734   0.0001000000  no
  Gradient*Displace:   0.0019440059   0.0001000000  no

  taking step of size 0.132036

  CLHF: changing atomic coordinates:
  Molecular formula: H3N
  molecule: (
    symmetry = cs
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     N [   -0.0036849278     0.2650803154     0.0000000000]
       2     H [   -0.4713064357    -0.0878996506     0.8025849900]
       3     H [   -0.4713064357    -0.0878996506    -0.8025849900]
       4     H [    0.9262977982    -0.0892810281     0.0000000000]
    }
  )
  Atomic Masses:
     14.00307    1.00783    1.00783    1.00783

  SCF::compute: energy accuracy = 1.0890726e-06

  integral intermediate storage = 127607 bytes
  integral cache = 31868697 bytes
  nuclear repulsion energy =   12.1640052718

  Using symmetric orthogonalization.
  n(basis):            15     6
  Maximum orthogonalization residual = 5.28888
  Minimum orthogonalization residual = 0.021586
                 26782 integrals
  iter     1 energy =  -56.1824991169 delta = 1.77208e-01
                 26782 integrals
  iter     2 energy =  -56.1840450621 delta = 4.52271e-03
                 26782 integrals
  iter     3 energy =  -56.1841270864 delta = 1.25230e-03
                 26782 integrals
  iter     4 energy =  -56.1841436741 delta = 3.73220e-04
                 26782 integrals
  iter     5 energy =  -56.1841449827 delta = 1.80112e-04
                 26782 integrals
  iter     6 energy =  -56.1841451612 delta = 8.24192e-05
                 26782 integrals
  iter     7 energy =  -56.1841451730 delta = 2.50478e-05
                 26782 integrals
  iter     8 energy =  -56.1841451732 delta = 3.68397e-06

  HOMO is     4  A' =  -0.417215
  LUMO is     5  A' =   0.225200

  total scf energy =  -56.1841451732

  SCF::compute: gradient accuracy = 1.0890726e-04

  Total Gradient:
       1   N  -0.0005476882  -0.0100379535  -0.0000000000
       2   H   0.0029211774   0.0034062425  -0.0065178452
       3   H   0.0029211774   0.0034062425   0.0065178452
       4   H  -0.0052946667   0.0032254684   0.0000000000

  Max Gradient     :   0.0100379535   0.0001000000  no
  Max Displacement :   0.0111957331   0.0001000000  no
  Gradient*Displace:   0.0003191104   0.0001000000  no

  taking step of size 0.035507

  CLHF: changing atomic coordinates:
  Molecular formula: H3N
  molecule: (
    symmetry = cs
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     N [   -0.0040413784     0.2710048426     0.0000000000]
       2     H [   -0.4725021113    -0.0898244060     0.8078207332]
       3     H [   -0.4725021113    -0.0898244060    -0.8078207332]
       4     H [    0.9290455999    -0.0913560447     0.0000000000]
    }
  )
  Atomic Masses:
     14.00307    1.00783    1.00783    1.00783

  SCF::compute: energy accuracy = 6.0381837e-07

  integral intermediate storage = 127607 bytes
  integral cache = 31868697 bytes
  nuclear repulsion energy =   12.0826388742

  Using symmetric orthogonalization.
  n(basis):            15     6
  Maximum orthogonalization residual = 5.26954
  Minimum orthogonalization residual = 0.0218534
                 26782 integrals
  iter     1 energy =  -56.1841583010 delta = 1.76897e-01
                 26782 integrals
  iter     2 energy =  -56.1843159339 delta = 2.17863e-03
                 26782 integrals
  iter     3 energy =  -56.1843296931 delta = 6.13556e-04
                 26782 integrals
  iter     4 energy =  -56.1843329438 delta = 2.16405e-04
                 26782 integrals
  iter     5 energy =  -56.1843333714 delta = 1.20785e-04
                 26782 integrals
  iter     6 energy =  -56.1843334179 delta = 5.33726e-05
                 26782 integrals
  iter     7 energy =  -56.1843334189 delta = 7.36080e-06
                 26782 integrals
  iter     8 energy =  -56.1843334189 delta = 9.24524e-07

  HOMO is     4  A' =  -0.418096
  LUMO is     5  A' =   0.223576

  total scf energy =  -56.1843334189

  SCF::compute: gradient accuracy = 6.0381837e-05

  Total Gradient:
       1   N   0.0004799108  -0.0029409083   0.0000000000
       2   H   0.0000105735   0.0009169121  -0.0005966027
       3   H   0.0000105735   0.0009169121   0.0005966027
       4   H  -0.0005010577   0.0011070841  -0.0000000000

  Max Gradient     :   0.0029409083   0.0001000000  no
  Max Displacement :   0.0105009194   0.0001000000  no
  Gradient*Displace:   0.0000389189   0.0001000000  yes

  taking step of size 0.034375

  CLHF: changing atomic coordinates:
  Molecular formula: H3N
  molecule: (
    symmetry = cs
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     N [   -0.0046756122     0.2765616903     0.0000000000]
       2     H [   -0.4712243821    -0.0915935625     0.8073674078]
       3     H [   -0.4712243821    -0.0915935625    -0.8073674078]
       4     H [    0.9271243754    -0.0933745792     0.0000000000]
    }
  )
  Atomic Masses:
     14.00307    1.00783    1.00783    1.00783

  SCF::compute: energy accuracy = 6.1186204e-08

  integral intermediate storage = 127607 bytes
  integral cache = 31868697 bytes
  nuclear repulsion energy =   12.0678470980

  Using symmetric orthogonalization.
  n(basis):            15     6
  Maximum orthogonalization residual = 5.26839
  Minimum orthogonalization residual = 0.0218407
                 26782 integrals
  iter     1 energy =  -56.1842828155 delta = 1.77059e-01
                 26782 integrals
  iter     2 energy =  -56.1843494008 delta = 1.29254e-03
                 26782 integrals
  iter     3 energy =  -56.1843548116 delta = 4.51509e-04
                 26782 integrals
  iter     4 energy =  -56.1843555348 delta = 1.19524e-04
                 26782 integrals
  iter     5 energy =  -56.1843557050 delta = 7.69324e-05
                 26782 integrals
  iter     6 energy =  -56.1843557263 delta = 3.38438e-05
                 26782 integrals
  iter     7 energy =  -56.1843557270 delta = 6.83162e-06
                 26782 integrals
  iter     8 energy =  -56.1843557270 delta = 4.71904e-07
                 26782 integrals
  iter     9 energy =  -56.1843557270 delta = 6.82899e-08

  HOMO is     4  A' =  -0.419501
  LUMO is     5  A' =   0.223006

  total scf energy =  -56.1843557270

  SCF::compute: gradient accuracy = 6.1186204e-06

  Total Gradient:
       1   N  -0.0000359603  -0.0003044375  -0.0000000000
       2   H  -0.0000688909   0.0001062767   0.0001367464
       3   H  -0.0000688909   0.0001062767  -0.0001367464
       4   H   0.0001737421   0.0000918840   0.0000000000

  Max Gradient     :   0.0003044375   0.0001000000  no
  Max Displacement :   0.0021519675   0.0001000000  no
  Gradient*Displace:   0.0000014030   0.0001000000  yes

  taking step of size 0.007446

  CLHF: changing atomic coordinates:
  Molecular formula: H3N
  molecule: (
    symmetry = cs
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     N [   -0.0046897658     0.2777004625     0.0000000000]
       2     H [   -0.4708884397    -0.0919715329     0.8069280634]
       3     H [   -0.4708884397    -0.0919715329    -0.8069280634]
       4     H [    0.9264666443    -0.0937574108     0.0000000000]
    }
  )
  Atomic Masses:
     14.00307    1.00783    1.00783    1.00783

  SCF::compute: energy accuracy = 1.1409288e-08

  integral intermediate storage = 127607 bytes
  integral cache = 31868697 bytes
  nuclear repulsion energy =   12.0682882777

  Using symmetric orthogonalization.
  n(basis):            15     6
  Maximum orthogonalization residual = 5.26913
  Minimum orthogonalization residual = 0.021823
                 26782 integrals
  iter     1 energy =  -56.1843533061 delta = 1.77245e-01
                 26782 integrals
  iter     2 energy =  -56.1843562026 delta = 2.43000e-04
                 26782 integrals
  iter     3 energy =  -56.1843564151 delta = 9.05673e-05
                 26782 integrals
  iter     4 energy =  -56.1843564327 delta = 2.16978e-05
                 26782 integrals
  iter     5 energy =  -56.1843564369 delta = 1.19824e-05
                 26782 integrals
  iter     6 energy =  -56.1843564376 delta = 5.77991e-06
                 26782 integrals
  iter     7 energy =  -56.1843564376 delta = 1.07464e-06
                 26782 integrals
  iter     8 energy =  -56.1843564376 delta = 7.45984e-08
                 26782 integrals
  iter     9 energy =  -56.1843564376 delta = 1.63029e-08

  HOMO is     4  A' =  -0.419824
  LUMO is     5  A' =   0.222943

  total scf energy =  -56.1843564376

  SCF::compute: gradient accuracy = 1.1409288e-06

  Total Gradient:
       1   N   0.0000078483   0.0000165065  -0.0000000000
       2   H   0.0000034413  -0.0000065473   0.0000521215
       3   H   0.0000034413  -0.0000065473  -0.0000521215
       4   H  -0.0000147310  -0.0000034120   0.0000000000

  Max Gradient     :   0.0000521215   0.0001000000  yes
  Max Displacement :   0.0001744663   0.0001000000  no
  Gradient*Displace:   0.0000000191   0.0001000000  yes

  taking step of size 0.000282

  CLHF: changing atomic coordinates:
  Molecular formula: H3N
  molecule: (
    symmetry = cs
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     N [   -0.0046755114     0.2777125003     0.0000000000]
       2     H [   -0.4709175653    -0.0919774011     0.8068357398]
       3     H [   -0.4709175653    -0.0919774011    -0.8068357398]
       4     H [    0.9265106411    -0.0937577122     0.0000000000]
    }
  )
  Atomic Masses:
     14.00307    1.00783    1.00783    1.00783

  SCF::compute: energy accuracy = 3.2560309e-09

  integral intermediate storage = 127607 bytes
  integral cache = 31868697 bytes
  nuclear repulsion energy =   12.0685505000

  Using symmetric orthogonalization.
  n(basis):            15     6
  Maximum orthogonalization residual = 5.26921
  Minimum orthogonalization residual = 0.0218217
                 26782 integrals
  iter     1 energy =  -56.1843564390 delta = 1.77285e-01
                 26782 integrals
  iter     2 energy =  -56.1843564471 delta = 8.80828e-06
                 26782 integrals
  iter     3 energy =  -56.1843564474 delta = 2.12371e-06
                 26782 integrals
  iter     4 energy =  -56.1843564474 delta = 5.77902e-07
                 26782 integrals
  iter     5 energy =  -56.1843564474 delta = 2.55267e-07
                 26782 integrals
  iter     6 energy =  -56.1843564474 delta = 1.24320e-07
                 26782 integrals
  iter     7 energy =  -56.1843564474 delta = 2.83708e-08
                 26782 integrals
  iter     8 energy =  -56.1843564474 delta = 6.32329e-09

  HOMO is     4  A' =  -0.419830
  LUMO is     5  A' =   0.222946

  total scf energy =  -56.1843564474

  SCF::compute: gradient accuracy = 3.2560309e-07

  Total Gradient:
       1   N  -0.0000383449   0.0000028704   0.0000000000
       2   H   0.0000102155   0.0000041273  -0.0000000621
       3   H   0.0000102155   0.0000041273   0.0000000621
       4   H   0.0000179139  -0.0000111251   0.0000000000

  Max Gradient     :   0.0000383449   0.0001000000  yes
  Max Displacement :   0.0000489613   0.0001000000  yes
  Gradient*Displace:   0.0000000026   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -56.1843564474

  Function Parameters:
    value_accuracy    = 2.521581e-09 (3.256031e-09) (computed)
    gradient_accuracy = 2.521581e-07 (3.256031e-07) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3N
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [   -0.0046755114     0.2777125003     0.0000000000]
         2     H [   -0.4709175653    -0.0919774011     0.8068357398]
         3     H [   -0.4709175653    -0.0919774011    -0.8068357398]
         4     H [    0.9265106411    -0.0937577122     0.0000000000]
      }
    )
    Atomic Masses:
       14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.00251    1    2         N-H
      STRE       s2     1.00251    1    3         N-H
      STRE       s3     1.00255    1    4         N-H
    Bends:
      BEND       b1   107.18415    2    1    3      H-N-H
      BEND       b2   107.17750    2    1    4      H-N-H
      BEND       b3   107.17750    3    1    4      H-N-H
    Out of Plane:
      OUT        o1    60.15593    2    1    3    4   H-N-H-H
      OUT        o2   -60.15593    3    1    2    4   H-N-H-H
      OUT        o3    60.15952    4    1    2    3   H-N-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 21
    nshell = 10
    nprim  = 23
    name = "6-31G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    N   -1.111399  3.503035  4.597980  0.010385
      2    H    0.370467  0.629533
      3    H    0.370467  0.629533
      4    H    0.370465  0.629535

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 5
    docc = [ 4 1 ]

  The following keywords in "opt_nh3scf631gscsopt.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.85 0.85
  NAO:                        0.02 0.01
  calc:                       0.75 0.75
    compute gradient:         0.33 0.33
      nuc rep:                0.00 0.00
      one electron gradient:  0.04 0.05
      overlap gradient:       0.03 0.02
      two electron gradient:  0.26 0.27
        contribution:         0.18 0.18
          start thread:       0.18 0.18
          stop thread:        0.00 0.00
        setup:                0.08 0.09
    vector:                   0.41 0.40
      density:                0.01 0.01
      evals:                  0.02 0.02
      extrap:                 0.03 0.03
      fock:                   0.26 0.28
        accum:                0.00 0.00
        ao_gmat:              0.21 0.18
          start thread:       0.21 0.18
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.02 0.01
        setup:                0.01 0.03
        sum:                  0.00 0.00
        symm:                 0.02 0.05
  input:                      0.08 0.09
    vector:                   0.01 0.02
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:53:21 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/opt_nh3scf631gscsopt.qci0000644001335200001440000000225610250460751023304 0ustar  cljanssuserstest_basis:
6-31G*
beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

h2:
  H 0 0  0.37
  H 0 0 -0.37

fixed:

test_method:
scf
frequencies:
no
test_molecule_symmetry:
d2h d2h  d2h  cs  d2h  c2v c2v
label:
optimization test series
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

socc:
auto
state:
1
optimize:
yes
docc:
auto
fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

grid:
default
test_molecule:
h2  beh2 b2h6 nh3 c2h2 h2o hf 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

test_calc:
opt
basis:
6-31G*
hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
restart:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/optts_az2scf321gc1opt.in0000644001335200001440000000411010250460751023207 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: transition state optimization test series
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     N     [     0.516076026000     0.045197348100    -0.956141941600 ]
     H     [    -0.195475886500     0.178399419100    -1.658453614100 ]
     C     [     0.030952509200    -0.695269324900     0.254455646700 ]
     C     [    -0.064565194700     0.771213017000     0.608229960700 ]
     H     [     0.853740374000     1.048574146500    -0.320201914900 ]
     H     [    -0.888164930400    -1.224890562900     0.082948984000 ]
     H     [     0.795307507900    -1.283534180900     0.719181499500 ]
     H     [    -1.047870405700     1.160310137900     0.358685564600 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
    followed:(
      coor: [
        :(atoms = [1 5])
        :(atoms = [4 5])
      ]
      coef = [ 1.0 -1.0]
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = yes
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    transition_state = yes
    hessian = [ [ -0.1 ] ]
    mode_following = yes
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/optts_az2scf321gc1opt.out0000644001335200001440000013451610250460751023426 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:10:32 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 5
           adding bond between 4 and 5

  IntCoorGen: generated 31 coordinates.
  Forming fixed optimization coordinates:
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 18 coordinates
      found 18 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/3-21g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 12 ]
      nbasis = 20

  CLSCF::init: total charge = 0

  docc = [ 12 ]
  nbasis = 37

  performing a transition state search


  Molecular formula C2H5N

  MPQC options:
    matrixkit     = 
    filename      = optts_az2scf321gc1opt
    restart_file  = optts_az2scf321gc1opt.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 138316 bytes
  integral cache = 31850436 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 137940 bytes
      integral cache = 31858700 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):            20
      Maximum orthogonalization residual = 2.55696
      Minimum orthogonalization residual = 0.223165
      nuclear repulsion energy =   73.5549148753

                     26012 integrals
      iter     1 energy = -130.6446624934 delta = 3.70716e-01
                     25833 integrals
      iter     2 energy = -131.1835195123 delta = 1.03565e-01
                     26279 integrals
      iter     3 energy = -131.2257555693 delta = 4.11323e-02
                     25987 integrals
      iter     4 energy = -131.2326978482 delta = 1.50162e-02
                     25760 integrals
      iter     5 energy = -131.2340678231 delta = 7.35886e-03
                     26325 integrals
      iter     6 energy = -131.2342328470 delta = 2.12588e-03
                     26141 integrals
      iter     7 energy = -131.2342823467 delta = 1.28980e-03
                     25961 integrals
      iter     8 energy = -131.2342934398 delta = 6.27890e-04
                     25778 integrals
      iter     9 energy = -131.2342954979 delta = 3.24430e-04
                     26578 integrals
      iter    10 energy = -131.2342946902 delta = 4.97908e-05
                     25859 integrals
      iter    11 energy = -131.2342946974 delta = 1.20198e-05
                     26717 integrals
      iter    12 energy = -131.2342946937 delta = 3.34890e-06
                     26066 integrals
      iter    13 energy = -131.2342946945 delta = 1.59165e-06

      HOMO is    12   A =  -0.270461
      LUMO is    13   A =   0.307760

      total scf energy = -131.2342946945

      Projecting the guess density.

        The number of electrons in the guess density = 24
        Using symmetric orthogonalization.
        n(SO):            37
        Maximum orthogonalization residual = 4.59683
        Minimum orthogonalization residual = 0.0176978
        The number of electrons in the projected density = 23.9466

  nuclear repulsion energy =   73.5549148753

                257550 integrals
  iter     1 energy = -131.9985743708 delta = 1.72094e-01
                267235 integrals
  iter     2 energy = -132.1440841375 delta = 3.12710e-02
                259793 integrals
  iter     3 energy = -132.1539334754 delta = 7.10584e-03
                271920 integrals
  iter     4 energy = -132.1551709769 delta = 2.09240e-03
                262494 integrals
  iter     5 energy = -132.1554108465 delta = 1.22369e-03
                259562 integrals
  iter     6 energy = -132.1554621752 delta = 3.60181e-04
                258893 integrals
  iter     7 energy = -132.1554827154 delta = 3.22386e-04
                256591 integrals
  iter     8 energy = -132.1554888483 delta = 2.13180e-04
                273618 integrals
  iter     9 energy = -132.1554897504 delta = 1.00950e-04
                261479 integrals
  iter    10 energy = -132.1554898263 delta = 2.91256e-05
                274082 integrals
  iter    11 energy = -132.1554898381 delta = 8.90017e-06
                262701 integrals
  iter    12 energy = -132.1554898412 delta = 5.76244e-06
                259634 integrals
  iter    13 energy = -132.1554898417 delta = 2.16136e-06

  HOMO is    12   A =  -0.344506
  LUMO is    13   A =   0.170532

  total scf energy = -132.1554898417

  SCF::compute: gradient accuracy = 1.0000000e-04

  Total Gradient:
       1   N  -0.0020984735  -0.0062313670  -0.0039506189
       2   H   0.0000012470  -0.0000000895   0.0000004444
       3   C  -0.0000012961   0.0000018557   0.0000021777
       4   C   0.0052756164   0.0015907948  -0.0053360263
       5   H  -0.0031783859   0.0046378239   0.0092839302
       6   H   0.0000003108  -0.0000000336  -0.0000000407
       7   H   0.0000006296   0.0000007844  -0.0000006334
       8   H   0.0000003517   0.0000002312   0.0000007670

  
 following mode 0
  lambda_p = 0.00057699
  lambda_n = -1.8414e-06

  Max Gradient     :   0.0092839302   0.0001000000  no
  Max Displacement :   0.0305663446   0.0001000000  no
  Gradient*Displace:   0.0005750121   0.0001000000  no

  taking step of size 0.075514

  CLHF: changing atomic coordinates:
  Molecular formula: C2H5N
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     N [    0.5143756684     0.0403183205    -0.9585327139]
       2     H [   -0.1980883053     0.1724205886    -1.6601310937]
       3     C [    0.0318276780    -0.6962859178     0.2524023031]
       4     C [   -0.0599320248     0.7727780911     0.6037743329]
       5     H [    0.8470549224     1.0569299807    -0.3040269008]
       6     H [   -0.8887418536    -1.2244218137     0.0841327789]
       7     H [    0.7963090944    -1.2851454479     0.7161686482]
       8     H [   -1.0428051797     1.1634061985     0.3549168303]
    }
  )
  Atomic Masses:
     14.00307    1.00783   12.00000   12.00000    1.00783
      1.00783    1.00783    1.00783

  SCF::compute: energy accuracy = 7.6698236e-08

  integral intermediate storage = 138316 bytes
  integral cache = 31850436 bytes
  nuclear repulsion energy =   73.5680334678

  Using symmetric orthogonalization.
  n(SO):            37
  Maximum orthogonalization residual = 4.59799
  Minimum orthogonalization residual = 0.0176722
                257266 integrals
  iter     1 energy = -132.1542209022 delta = 1.81124e-01
                271943 integrals
  iter     2 energy = -132.1549235623 delta = 2.03125e-03
                260472 integrals
  iter     3 energy = -132.1550258084 delta = 7.73481e-04
                259190 integrals
  iter     4 energy = -132.1550511086 delta = 4.33964e-04
                273488 integrals
  iter     5 energy = -132.1550548033 delta = 1.26660e-04
                263862 integrals
  iter     6 energy = -132.1550569895 delta = 1.60068e-04
                259830 integrals
  iter     7 energy = -132.1550571314 delta = 2.89479e-05
                274083 integrals
  iter     8 energy = -132.1550571542 delta = 1.26524e-05
                263119 integrals
  iter     9 energy = -132.1550571579 delta = 5.92384e-06
                259767 integrals
  iter    10 energy = -132.1550571580 delta = 1.86645e-06
                274693 integrals
  iter    11 energy = -132.1550571585 delta = 4.34820e-07
                264208 integrals
  iter    12 energy = -132.1550571585 delta = 5.44299e-07
                262901 integrals
  iter    13 energy = -132.1550571585 delta = 3.49754e-07

  HOMO is    12   A =  -0.345456
  LUMO is    13   A =   0.168952

  total scf energy = -132.1550571585

  SCF::compute: gradient accuracy = 7.6698236e-06

  Total Gradient:
       1   N  -0.0009589257  -0.0041781705  -0.0034255047
       2   H   0.0006966827   0.0001783230  -0.0000337957
       3   C  -0.0006813537   0.0008898391   0.0004512019
       4   C   0.0043037846   0.0021597905   0.0002712860
       5   H  -0.0033218001   0.0015305013   0.0043724140
       6   H   0.0002265203  -0.0002905357  -0.0006936210
       7   H   0.0001002620  -0.0000170553  -0.0002092942
       8   H  -0.0003651701  -0.0002726923  -0.0007326863

  
 following mode 0
  lambda_p = 0.00015687
  lambda_n = -0.00016716

  Max Gradient     :   0.0043724140   0.0001000000  no
  Max Displacement :   0.0554393196   0.0001000000  no
  Gradient*Displace:   0.0000082766   0.0001000000  yes

  taking step of size 0.089452

  CLHF: changing atomic coordinates:
  Molecular formula: C2H5N
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     N [    0.5079448889     0.0415678884    -0.9573605218]
       2     H [   -0.2167530917     0.1905726667    -1.6443230052]
       3     C [    0.0340043160    -0.7016926975     0.2510415280]
       4     C [   -0.0634817441     0.7691183850     0.5902318425]
       5     H [    0.8612805406     1.0517676236    -0.2856335504]
       6     H [   -0.8866065321    -1.2325008827     0.0924917448]
       7     H [    0.8029255254    -1.2833117140     0.7166765435]
       8     H [   -1.0393139032     1.1644787305     0.3255796036]
    }
  )
  Atomic Masses:
     14.00307    1.00783   12.00000   12.00000    1.00783
      1.00783    1.00783    1.00783

  SCF::compute: energy accuracy = 3.9140670e-08

  integral intermediate storage = 138316 bytes
  integral cache = 31850436 bytes
  nuclear repulsion energy =   73.7266257817

  Using symmetric orthogonalization.
  n(SO):            37
  Maximum orthogonalization residual = 4.61116
  Minimum orthogonalization residual = 0.017637
                257457 integrals
  iter     1 energy = -132.1539031045 delta = 1.81598e-01
                271961 integrals
  iter     2 energy = -132.1548460116 delta = 3.12840e-03
                261598 integrals
  iter     3 energy = -132.1549551387 delta = 1.02957e-03
                259531 integrals
  iter     4 energy = -132.1549738105 delta = 4.32940e-04
                273488 integrals
  iter     5 energy = -132.1549769148 delta = 1.51568e-04
                262584 integrals
  iter     6 energy = -132.1549778939 delta = 9.59047e-05
                260279 integrals
  iter     7 energy = -132.1549780984 delta = 4.28703e-05
                258857 integrals
  iter     8 energy = -132.1549781464 delta = 2.13369e-05
                274238 integrals
  iter     9 energy = -132.1549781457 delta = 5.88411e-06
                262317 integrals
  iter    10 energy = -132.1549781463 delta = 2.18624e-06
                259299 integrals
  iter    11 energy = -132.1549781461 delta = 6.92772e-07
                274811 integrals
  iter    12 energy = -132.1549781463 delta = 3.13647e-07
                261756 integrals
  iter    13 energy = -132.1549781463 delta = 1.06864e-07
                260446 integrals
  iter    14 energy = -132.1549781463 delta = 8.03901e-08

  HOMO is    12   A =  -0.345303
  LUMO is    13   A =   0.174086

  total scf energy = -132.1549781463

  SCF::compute: gradient accuracy = 3.9140670e-06

  Total Gradient:
       1   N  -0.0000956495  -0.0006223978   0.0002128297
       2   H  -0.0008778587   0.0016039425   0.0005438864
       3   C   0.0011591670   0.0001300740  -0.0001776183
       4   C   0.0007298420   0.0010209318   0.0020181843
       5   H  -0.0007914902  -0.0014337419  -0.0001055024
       6   H  -0.0000657200  -0.0003030613  -0.0000975952
       7   H   0.0001120460  -0.0001291279   0.0000877720
       8   H  -0.0001703366  -0.0002666193  -0.0024819565

  
 following mode 0
  lambda_p = 3.4434e-06
  lambda_n = -0.00019114

  Max Gradient     :   0.0024819565   0.0001000000  no
  Max Displacement :   0.0442580857   0.0001000000  no
  Gradient*Displace:   0.0001876166   0.0001000000  no

  taking step of size 0.050876

  CLHF: changing atomic coordinates:
  Molecular formula: C2H5N
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     N [    0.5128544599     0.0411969689    -0.9590381942]
       2     H [   -0.2054507650     0.1760548420    -1.6549704942]
       3     C [    0.0328008474    -0.6998613848     0.2495576763]
       4     C [   -0.0627116587     0.7699075292     0.5921893249]
       5     H [    0.8561688957     1.0586395912    -0.2937076866]
       6     H [   -0.8888303803    -1.2277752306     0.0886962238]
       7     H [    0.7983728014    -1.2841425735     0.7169773591]
       8     H [   -1.0432042006     1.1659802575     0.3489999757]
    }
  )
  Atomic Masses:
     14.00307    1.00783   12.00000   12.00000    1.00783
      1.00783    1.00783    1.00783

  SCF::compute: energy accuracy = 2.6129320e-08

  integral intermediate storage = 138316 bytes
  integral cache = 31850436 bytes
  nuclear repulsion energy =   73.6499951201

  Using symmetric orthogonalization.
  n(SO):            37
  Maximum orthogonalization residual = 4.59933
  Minimum orthogonalization residual = 0.0176805
                257243 integrals
  iter     1 energy = -132.1548081877 delta = 1.80783e-01
                272445 integrals
  iter     2 energy = -132.1550475314 delta = 1.27247e-03
                261585 integrals
  iter     3 energy = -132.1550768390 delta = 4.43850e-04
                258870 integrals
  iter     4 energy = -132.1550812065 delta = 1.67666e-04
                273614 integrals
  iter     5 energy = -132.1550819741 delta = 6.35783e-05
                262367 integrals
  iter     6 energy = -132.1550822196 delta = 4.04884e-05
                259990 integrals
  iter     7 energy = -132.1550822673 delta = 1.70288e-05
                259783 integrals
  iter     8 energy = -132.1550822863 delta = 1.43957e-05
                274227 integrals
  iter     9 energy = -132.1550822961 delta = 5.76475e-06
                260961 integrals
  iter    10 energy = -132.1550822961 delta = 1.42480e-06
                258181 integrals
  iter    11 energy = -132.1550822962 delta = 6.07228e-07
                274924 integrals
  iter    12 energy = -132.1550822963 delta = 1.61508e-07
                262353 integrals
  iter    13 energy = -132.1550822963 delta = 6.56427e-08

  HOMO is    12   A =  -0.344588
  LUMO is    13   A =   0.172554

  total scf energy = -132.1550822963

  SCF::compute: gradient accuracy = 2.6129320e-06

  Total Gradient:
       1   N   0.0009664230  -0.0015846587  -0.0009183161
       2   H  -0.0002237669   0.0006739918   0.0004375753
       3   C  -0.0005233137  -0.0003809863  -0.0005026481
       4   C   0.0006308857   0.0012122661   0.0010896605
       5   H  -0.0008838522   0.0002630136   0.0002368114
       6   H   0.0001365444  -0.0001402021   0.0000429364
       7   H   0.0000232000   0.0001177420   0.0000049875
       8   H  -0.0001261204  -0.0001611664  -0.0003910070

  
 following mode 0
  lambda_p = 5.2255e-07
  lambda_n = -2.6814e-05

  Max Gradient     :   0.0015846587   0.0001000000  no
  Max Displacement :   0.0072527192   0.0001000000  no
  Gradient*Displace:   0.0000262774   0.0001000000  yes

  taking step of size 0.019293

  CLHF: changing atomic coordinates:
  Molecular formula: C2H5N
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     N [    0.5117677640     0.0431659067    -0.9578940782]
       2     H [   -0.2037493201     0.1722168681    -1.6579775170]
       3     C [    0.0327123920    -0.6998361514     0.2495879496]
       4     C [   -0.0627963314     0.7690200767     0.5905875341]
       5     H [    0.8565999671     1.0600548527    -0.2930846147]
       6     H [   -0.8894634755    -1.2269568639     0.0886525545]
       7     H [    0.7984197246    -1.2845385121     0.7164371195]
       8     H [   -1.0434907209     1.1668738231     0.3523952372]
    }
  )
  Atomic Masses:
     14.00307    1.00783   12.00000   12.00000    1.00783
      1.00783    1.00783    1.00783

  SCF::compute: energy accuracy = 9.9794668e-09

  integral intermediate storage = 138316 bytes
  integral cache = 31850436 bytes
  nuclear repulsion energy =   73.6864572295

  Using symmetric orthogonalization.
  n(SO):            37
  Maximum orthogonalization residual = 4.59874
  Minimum orthogonalization residual = 0.0176515
                257247 integrals
  iter     1 energy = -132.1550589894 delta = 1.81055e-01
                272875 integrals
  iter     2 energy = -132.1550983228 delta = 6.25131e-04
                261009 integrals
  iter     3 energy = -132.1551022205 delta = 1.97537e-04
                257902 integrals
  iter     4 energy = -132.1551027910 delta = 7.50279e-05
                273735 integrals
  iter     5 energy = -132.1551028952 delta = 3.30255e-05
                260710 integrals
  iter     6 energy = -132.1551029144 delta = 1.18292e-05
                258836 integrals
  iter     7 energy = -132.1551029190 delta = 5.17675e-06
                257449 integrals
  iter     8 energy = -132.1551029214 delta = 4.22943e-06
                274427 integrals
  iter     9 energy = -132.1551029215 delta = 1.69065e-06
                261108 integrals
  iter    10 energy = -132.1551029216 delta = 7.19656e-07
                257072 integrals
  iter    11 energy = -132.1551029215 delta = 2.34415e-07
                275160 integrals
  iter    12 energy = -132.1551029216 delta = 7.16359e-08
                260879 integrals
  iter    13 energy = -132.1551029216 delta = 2.44151e-08
                259126 integrals
  iter    14 energy = -132.1551029216 delta = 1.25783e-08

  HOMO is    12   A =  -0.344279
  LUMO is    13   A =   0.173813

  total scf energy = -132.1551029216

  SCF::compute: gradient accuracy = 9.9794668e-07

  Total Gradient:
       1   N   0.0010737466  -0.0007916802   0.0000169667
       2   H  -0.0002668381   0.0004035544   0.0001280734
       3   C  -0.0007128715  -0.0002243771  -0.0004710097
       4   C   0.0004797977   0.0004676091   0.0008229308
       5   H  -0.0006267710   0.0001765427  -0.0003425817
       6   H   0.0000374316  -0.0000997732   0.0000726849
       7   H   0.0001183802   0.0001308508  -0.0000214180
       8   H  -0.0001028753  -0.0000627264  -0.0002056464

  
 following mode 0
  lambda_p = 7.3269e-07
  lambda_n = -2.4015e-05

  Max Gradient     :   0.0010737466   0.0001000000  no
  Max Displacement :   0.0068036319   0.0001000000  no
  Gradient*Displace:   0.0000232850   0.0001000000  yes

  taking step of size 0.028013

  CLHF: changing atomic coordinates:
  Molecular formula: C2H5N
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     N [    0.5091617968     0.0462821959    -0.9567897857]
       2     H [   -0.2020246974     0.1690228370    -1.6615778442]
       3     C [    0.0327966334    -0.6994823449     0.2503244484]
       4     C [   -0.0640594048     0.7681582103     0.5895171355]
       5     H [    0.8593315627     1.0592562029    -0.2932413515]
       6     H [   -0.8892343966    -1.2265049045     0.0883124915]
       7     H [    0.7986638555    -1.2846104742     0.7163374273]
       8     H [   -1.0446353498     1.1678782774     0.3558216637]
    }
  )
  Atomic Masses:
     14.00307    1.00783   12.00000   12.00000    1.00783
      1.00783    1.00783    1.00783

  SCF::compute: energy accuracy = 7.3850245e-09

  integral intermediate storage = 138316 bytes
  integral cache = 31850436 bytes
  nuclear repulsion energy =   73.7227686705

  Using symmetric orthogonalization.
  n(SO):            37
  Maximum orthogonalization residual = 4.59763
  Minimum orthogonalization residual = 0.0176272
                257237 integrals
  iter     1 energy = -132.1550484542 delta = 1.81050e-01
                272872 integrals
  iter     2 energy = -132.1551082094 delta = 7.00679e-04
                261632 integrals
  iter     3 energy = -132.1551143944 delta = 2.31621e-04
                258614 integrals
  iter     4 energy = -132.1551153129 delta = 8.79238e-05
                273733 integrals
  iter     5 energy = -132.1551155161 delta = 4.23847e-05
                261416 integrals
  iter     6 energy = -132.1551155470 delta = 1.42159e-05
                260464 integrals
  iter     7 energy = -132.1551155573 delta = 9.22928e-06
                258104 integrals
  iter     8 energy = -132.1551155595 delta = 5.09798e-06
                274427 integrals
  iter     9 energy = -132.1551155588 delta = 1.76598e-06
                260155 integrals
  iter    10 energy = -132.1551155588 delta = 5.36957e-07
                256874 integrals
  iter    11 energy = -132.1551155587 delta = 2.10527e-07
                275160 integrals
  iter    12 energy = -132.1551155589 delta = 9.36637e-08
                262776 integrals
  iter    13 energy = -132.1551155589 delta = 4.14365e-08
                258878 integrals
  iter    14 energy = -132.1551155589 delta = 1.09821e-08

  HOMO is    12   A =  -0.343894
  LUMO is    13   A =   0.175417

  total scf energy = -132.1551155589

  SCF::compute: gradient accuracy = 7.3850245e-07

  Total Gradient:
       1   N   0.0000104690  -0.0000999409  -0.0000318734
       2   H   0.0001267772  -0.0000092569   0.0000650971
       3   C  -0.0003419188  -0.0001617981  -0.0000717912
       4   C   0.0001033262  -0.0002346820   0.0002190010
       5   H  -0.0000175662   0.0003103595  -0.0001539221
       6   H   0.0000292213   0.0000316830   0.0000615195
       7   H   0.0000723992   0.0001003070  -0.0000210625
       8   H   0.0000172920   0.0000633284  -0.0000669685

  
 following mode 0
  lambda_p = 3.7851e-09
  lambda_n = -1.3739e-06

  Max Gradient     :   0.0003419188   0.0001000000  no
  Max Displacement :   0.0017051172   0.0001000000  no
  Gradient*Displace:   0.0000013704   0.0001000000  yes

  taking step of size 0.005055

  CLHF: changing atomic coordinates:
  Molecular formula: C2H5N
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     N [    0.5088369974     0.0466065878    -0.9566929279]
       2     H [   -0.2023491469     0.1690906851    -1.6617743159]
       3     C [    0.0330024927    -0.6992855351     0.2504797821]
       4     C [   -0.0643063355     0.7683725524     0.5890757989]
       5     H [    0.8600319704     1.0583538936    -0.2930967838]
       6     H [   -0.8888920450    -1.2265436371     0.0879625928]
       7     H [    0.7987080123    -1.2845350028     0.7166253677]
       8     H [   -1.0450319456     1.1679404560     0.3561246709]
    }
  )
  Atomic Masses:
     14.00307    1.00783   12.00000   12.00000    1.00783
      1.00783    1.00783    1.00783

  SCF::compute: energy accuracy = 1.7413081e-09

  integral intermediate storage = 138316 bytes
  integral cache = 31850436 bytes
  nuclear repulsion energy =   73.7286439658

  Using symmetric orthogonalization.
  n(SO):            37
  Maximum orthogonalization residual = 4.59791
  Minimum orthogonalization residual = 0.0176268
                257239 integrals
  iter     1 energy = -132.1551125745 delta = 1.80864e-01
                273471 integrals
  iter     2 energy = -132.1551162720 delta = 1.11343e-04
                260155 integrals
  iter     3 energy = -132.1551163998 delta = 3.37092e-05
                256939 integrals
  iter     4 energy = -132.1551164200 delta = 1.37210e-05
                274227 integrals
  iter     5 energy = -132.1551164268 delta = 5.46023e-06
                262293 integrals
  iter     6 energy = -132.1551164277 delta = 2.77552e-06
                259729 integrals
  iter     7 energy = -132.1551164280 delta = 1.12069e-06
                259427 integrals
  iter     8 energy = -132.1551164280 delta = 9.80182e-07
                274808 integrals
  iter     9 energy = -132.1551164281 delta = 3.66502e-07
                261717 integrals
  iter    10 energy = -132.1551164281 delta = 1.19769e-07
                275296 integrals
  iter    11 energy = -132.1551164281 delta = 3.61171e-08
                260896 integrals
  iter    12 energy = -132.1551164281 delta = 1.10622e-08
                259655 integrals
  iter    13 energy = -132.1551164281 delta = 7.50197e-09
                256907 integrals
  iter    14 energy = -132.1551164281 delta = 3.71830e-09
                275539 integrals
  iter    15 energy = -132.1551164281 delta = 1.85924e-09

  HOMO is    12   A =  -0.343867
  LUMO is    13   A =   0.175652

  total scf energy = -132.1551164281

  SCF::compute: gradient accuracy = 1.7413081e-07

  Total Gradient:
       1   N   0.0000258067  -0.0000500087   0.0001195697
       2   H  -0.0000211581   0.0000035478  -0.0000619728
       3   C  -0.0001058049  -0.0000563033  -0.0000350603
       4   C   0.0000390119  -0.0001328075   0.0000290944
       5   H   0.0000099661   0.0001190037  -0.0000432379
       6   H  -0.0000011793   0.0000165132   0.0000084020
       7   H   0.0000408441   0.0000608039  -0.0000030377
       8   H   0.0000125135   0.0000392510  -0.0000137574

  
 following mode 0
  lambda_p = 2.9368e-09
  lambda_n = -2.6291e-07

  Max Gradient     :   0.0001328075   0.0001000000  no
  Max Displacement :   0.0007251708   0.0001000000  no
  Gradient*Displace:   0.0000002600   0.0001000000  yes

  taking step of size 0.002239

  CLHF: changing atomic coordinates:
  Molecular formula: C2H5N
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     N [    0.5087500248     0.0466906346    -0.9568133854]
       2     H [   -0.2024719148     0.1691923188    -1.6616657277]
       3     C [    0.0331141436    -0.6991792247     0.2505185540]
       4     C [   -0.0644060671     0.7685646514     0.5888656378]
       5     H [    0.8603168228     1.0579701497    -0.2929838650]
       6     H [   -0.8887283005    -1.2265312132     0.0879184564]
       7     H [    0.7986812207    -1.2845871785     0.7167013764]
       8     H [   -1.0452559297     1.1678798618     0.3561631383]
    }
  )
  Atomic Masses:
     14.00307    1.00783   12.00000   12.00000    1.00783
      1.00783    1.00783    1.00783

  SCF::compute: energy accuracy = 7.7588720e-10

  integral intermediate storage = 138316 bytes
  integral cache = 31850436 bytes
  nuclear repulsion energy =   73.7290660001

  Using symmetric orthogonalization.
  n(SO):            37
  Maximum orthogonalization residual = 4.59802
  Minimum orthogonalization residual = 0.0176301
                257239 integrals
  iter     1 energy = -132.1551139093 delta = 1.80844e-01
                273733 integrals
  iter     2 energy = -132.1551165304 delta = 4.23494e-05
                261684 integrals
  iter     3 energy = -132.1551165507 delta = 1.04713e-05
                260133 integrals
  iter     4 energy = -132.1551165543 delta = 7.33094e-06
                274583 integrals
  iter     5 energy = -132.1551165581 delta = 1.23115e-06
                265015 integrals
  iter     6 energy = -132.1551165584 delta = 1.50681e-06
                262341 integrals
  iter     7 energy = -132.1551165584 delta = 6.17859e-07
                260436 integrals
  iter     8 energy = -132.1551165584 delta = 3.41984e-07
                259903 integrals
  iter     9 energy = -132.1551165584 delta = 2.83973e-07
                275160 integrals
  iter    10 energy = -132.1551165585 delta = 5.58814e-08
                258607 integrals
  iter    11 energy = -132.1551165585 delta = 1.14679e-08
                275485 integrals
  iter    12 energy = -132.1551165585 delta = 3.22500e-09
                261598 integrals
  iter    13 energy = -132.1551165585 delta = 1.82851e-09
                260077 integrals
  iter    14 energy = -132.1551165585 delta = 1.14023e-09

  HOMO is    12   A =  -0.343878
  LUMO is    13   A =   0.175685

  total scf energy = -132.1551165585

  SCF::compute: gradient accuracy = 7.7588720e-08

  Total Gradient:
       1   N  -0.0000620028   0.0000001431  -0.0000307486
       2   H   0.0000453601  -0.0000085765   0.0000290899
       3   C  -0.0000145570  -0.0000311984  -0.0000050674
       4   C  -0.0000147552  -0.0000197217  -0.0000074449
       5   H   0.0000232487   0.0000134059   0.0000032172
       6   H   0.0000030726   0.0000094448  -0.0000024771
       7   H   0.0000139766   0.0000249828   0.0000040121
       8   H   0.0000056571   0.0000115200   0.0000094189

  
 following mode 0
  lambda_p = 5.1748e-10
  lambda_n = -2.3085e-08

  Max Gradient     :   0.0000620028   0.0001000000  yes
  Max Displacement :   0.0001318558   0.0001000000  no
  Gradient*Displace:   0.0000000226   0.0001000000  yes

  taking step of size 0.000394

  CLHF: changing atomic coordinates:
  Molecular formula: C2H5N
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     N [    0.5088006078     0.0466876394    -0.9568086993]
       2     H [   -0.2025399521     0.1692234362    -1.6616543260]
       3     C [    0.0331414859    -0.6991583204     0.2505338860]
       4     C [   -0.0643776862     0.7686036606     0.5888576811]
       5     H [    0.8602937590     1.0579760144    -0.2929547905]
       6     H [   -0.8887173282    -1.2265019127     0.0879389303]
       7     H [    0.7986580426    -1.2846501843     0.7166981400]
       8     H [   -1.0452589290     1.1678196668     0.3560933633]
    }
  )
  Atomic Masses:
     14.00307    1.00783   12.00000   12.00000    1.00783
      1.00783    1.00783    1.00783

  SCF::compute: energy accuracy = 4.0168346e-10

  integral intermediate storage = 138316 bytes
  integral cache = 31850436 bytes
  nuclear repulsion energy =   73.7286476094

  Using symmetric orthogonalization.
  n(SO):            37
  Maximum orthogonalization residual = 4.59804
  Minimum orthogonalization residual = 0.0176304
                257239 integrals
  iter     1 energy = -132.1551140964 delta = 1.80842e-01
                273898 integrals
  iter     2 energy = -132.1551165593 delta = 1.37350e-05
                262040 integrals
  iter     3 energy = -132.1551165668 delta = 5.34080e-06
                262247 integrals
  iter     4 energy = -132.1551165690 delta = 6.51034e-06
                274692 integrals
  iter     5 energy = -132.1551165715 delta = 7.01746e-07
                263866 integrals
  iter     6 energy = -132.1551165716 delta = 4.92650e-07
                261528 integrals
  iter     7 energy = -132.1551165716 delta = 2.23712e-07
                275160 integrals
  iter     8 energy = -132.1551165716 delta = 5.95388e-08
                261643 integrals
  iter     9 energy = -132.1551165716 delta = 2.96661e-08
                259829 integrals
  iter    10 energy = -132.1551165716 delta = 1.31687e-08
                257578 integrals
  iter    11 energy = -132.1551165716 delta = 8.46419e-09
                275587 integrals
  iter    12 energy = -132.1551165716 delta = 7.83326e-10
                264731 integrals
  iter    13 energy = -132.1551165716 delta = 6.60339e-10

  HOMO is    12   A =  -0.343887
  LUMO is    13   A =   0.175673

  total scf energy = -132.1551165716

  SCF::compute: gradient accuracy = 4.0168346e-08

  Total Gradient:
       1   N   0.0000018388   0.0000014121   0.0000222856
       2   H  -0.0000102311   0.0000016486  -0.0000176089
       3   C  -0.0000072320  -0.0000156336  -0.0000041595
       4   C  -0.0000043102  -0.0000028436  -0.0000064631
       5   H   0.0000107922  -0.0000057960   0.0000017355
       6   H  -0.0000001509   0.0000031163  -0.0000017995
       7   H   0.0000090703   0.0000146052   0.0000012486
       8   H   0.0000002229   0.0000034910   0.0000047612

  
 following mode 0
  lambda_p = 6.1263e-11
  lambda_n = -1.9461e-08

  Max Gradient     :   0.0000222856   0.0001000000  yes
  Max Displacement :   0.0003976278   0.0001000000  no
  Gradient*Displace:   0.0000000194   0.0001000000  yes

  taking step of size 0.001083

  CLHF: changing atomic coordinates:
  Molecular formula: C2H5N
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     N [    0.5089165516     0.0466300129    -0.9568557849]
       2     H [   -0.2025699743     0.1693011858    -1.6614439104]
       3     C [    0.0331635950    -0.6991364738     0.2505290798]
       4     C [   -0.0643246640     0.7686437168     0.5889124041]
       5     H [    0.8601755412     1.0580554942    -0.2930302832]
       6     H [   -0.8887219402    -1.2264464532     0.0879669698]
       7     H [    0.7985977205    -1.2847529206     0.7166772065]
       8     H [   -1.0452368301     1.1677054378     0.3559485032]
    }
  )
  Atomic Masses:
     14.00307    1.00783   12.00000   12.00000    1.00783
      1.00783    1.00783    1.00783

  SCF::compute: energy accuracy = 1.7551439e-10

  integral intermediate storage = 138316 bytes
  integral cache = 31850436 bytes
  nuclear repulsion energy =   73.7276120196

  Using symmetric orthogonalization.
  n(SO):            37
  Maximum orthogonalization residual = 4.59813
  Minimum orthogonalization residual = 0.017631
                257239 integrals
  iter     1 energy = -132.1551140332 delta = 1.80839e-01
                273898 integrals
  iter     2 energy = -132.1551165481 delta = 2.39333e-05
                262720 integrals
  iter     3 energy = -132.1551165629 delta = 9.04247e-06
                262393 integrals
  iter     4 energy = -132.1551165672 delta = 9.42949e-06
                274583 integrals
  iter     5 energy = -132.1551165699 delta = 1.24303e-06
                262527 integrals
  iter     6 energy = -132.1551165699 delta = 7.45577e-07
                260055 integrals
  iter     7 energy = -132.1551165700 delta = 2.62860e-07
                274924 integrals
  iter     8 energy = -132.1551165700 delta = 1.11684e-07
                263489 integrals
  iter     9 energy = -132.1551165700 delta = 1.10909e-07
                260827 integrals
  iter    10 energy = -132.1551165700 delta = 4.22129e-08
                258944 integrals
  iter    11 energy = -132.1551165700 delta = 2.22601e-08
                275423 integrals
  iter    12 energy = -132.1551165700 delta = 7.34616e-09
                262984 integrals
  iter    13 energy = -132.1551165700 delta = 6.16055e-09
                263140 integrals
  iter    14 energy = -132.1551165700 delta = 6.69689e-09
                261324 integrals
  iter    15 energy = -132.1551165700 delta = 3.12248e-09
                258747 integrals
  iter    16 energy = -132.1551165700 delta = 1.60457e-09
                257652 integrals
  iter    17 energy = -132.1551165700 delta = 1.11934e-09
                257324 integrals
  iter    18 energy = -132.1551165700 delta = 1.04917e-09
                275587 integrals
  iter    19 energy = -132.1551165700 delta = 7.06106e-10
                263630 integrals
  iter    20 energy = -132.1551165700 delta = 4.75327e-10
                262552 integrals
  iter    21 energy = -132.1551165700 delta = 3.20191e-10
                261390 integrals
  iter    22 energy = -132.1551165700 delta = 2.15650e-10

  HOMO is    12   A =  -0.343903
  LUMO is    13   A =   0.175617

  total scf energy = -132.1551165700

  SCF::compute: gradient accuracy = 1.7551439e-08

  Total Gradient:
       1   N  -0.0000079704  -0.0000086423  -0.0000418482
       2   H   0.0000224062   0.0000001356   0.0000393721
       3   C  -0.0000183006  -0.0000043159  -0.0000085236
       4   C   0.0000152939   0.0000169068  -0.0000014471
       5   H  -0.0000132134   0.0000030432   0.0000122824
       6   H   0.0000020378  -0.0000017672   0.0000046931
       7   H   0.0000022929   0.0000007802  -0.0000011144
       8   H  -0.0000025463  -0.0000061404  -0.0000034142
  NOTICE: maxabs_gradient increased from 1.7551e-05 to 2.4751e-05

  
 following mode 0
  lambda_p = 1.0231e-09
  lambda_n = -1.4615e-08

  Max Gradient     :   0.0000418482   0.0001000000  yes
  Max Displacement :   0.0002492857   0.0001000000  no
  Gradient*Displace:   0.0000000136   0.0001000000  yes

  taking step of size 0.000591

  CLHF: changing atomic coordinates:
  Molecular formula: C2H5N
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     N [    0.5088593060     0.0466663823    -0.9568303806]
       2     H [   -0.2025549788     0.1692330256    -1.6615758268]
       3     C [    0.0331635560    -0.6991418801     0.2505368635]
       4     C [   -0.0643464055     0.7686249559     0.5888848946]
       5     H [    0.8602227998     1.0580411288    -0.2929858900]
       6     H [   -0.8887156963    -1.2264577476     0.0879491045]
       7     H [    0.7986167831    -1.2847283205     0.7166896000]
       8     H [   -1.0452453644     1.1677624554     0.3560358196]
    }
  )
  Atomic Masses:
     14.00307    1.00783   12.00000   12.00000    1.00783
      1.00783    1.00783    1.00783

  SCF::compute: energy accuracy = 2.4750637e-10

  integral intermediate storage = 138316 bytes
  integral cache = 31850436 bytes
  nuclear repulsion energy =   73.7280721408

  Using symmetric orthogonalization.
  n(SO):            37
  Maximum orthogonalization residual = 4.59807
  Minimum orthogonalization residual = 0.0176306
                257239 integrals
  iter     1 energy = -132.1551140870 delta = 1.80849e-01
                273898 integrals
  iter     2 energy = -132.1551165652 delta = 2.05942e-05
                261947 integrals
  iter     3 energy = -132.1551165729 delta = 4.53121e-06
                261999 integrals
  iter     4 energy = -132.1551165754 delta = 5.20486e-06
                274692 integrals
  iter     5 energy = -132.1551165770 delta = 6.90854e-07
                262498 integrals
  iter     6 energy = -132.1551165771 delta = 2.91213e-07
                260819 integrals
  iter     7 energy = -132.1551165771 delta = 1.81694e-07
                259127 integrals
  iter     8 energy = -132.1551165771 delta = 1.00385e-07
                275160 integrals
  iter     9 energy = -132.1551165771 delta = 6.02424e-08
                263049 integrals
  iter    10 energy = -132.1551165771 delta = 4.76882e-08
                256892 integrals
  iter    11 energy = -132.1551165771 delta = 6.97939e-09
                256810 integrals
  iter    12 energy = -132.1551165771 delta = 6.35911e-09
                256940 integrals
  iter    13 energy = -132.1551165771 delta = 7.27317e-09
                256663 integrals
  iter    14 energy = -132.1551165771 delta = 6.30554e-09
                275587 integrals
  iter    15 energy = -132.1551165771 delta = 6.81456e-10
                265921 integrals
  iter    16 energy = -132.1551165771 delta = 1.19480e-09
                265014 integrals
  iter    17 energy = -132.1551165771 delta = 8.11959e-10
                263927 integrals
  iter    18 energy = -132.1551165771 delta = 5.48177e-10
                263004 integrals
  iter    19 energy = -132.1551165771 delta = 3.69959e-10
                261866 integrals
  iter    20 energy = -132.1551165771 delta = 2.50071e-10

  HOMO is    12   A =  -0.343895
  LUMO is    13   A =   0.175645

  total scf energy = -132.1551165771

  SCF::compute: gradient accuracy = 2.4750637e-08

  Total Gradient:
       1   N   0.0000055458  -0.0000017142  -0.0000003967
       2   H  -0.0000027321   0.0000012642  -0.0000008647
       3   C  -0.0000081973  -0.0000054747  -0.0000025410
       4   C   0.0000026269   0.0000047810   0.0000005589
       5   H  -0.0000007757  -0.0000023240   0.0000025560
       6   H   0.0000005787   0.0000002180   0.0000005241
       7   H   0.0000034753   0.0000044198  -0.0000000575
       8   H  -0.0000005216  -0.0000011699   0.0000002208

  
 following mode 0
  lambda_p = 4.333e-13
  lambda_n = 1.5238e-10

  Max Gradient     :   0.0000081973   0.0001000000  yes
  Max Displacement :   0.0000289486   0.0001000000  yes
  Gradient*Displace:   0.0000000005   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy: -132.1551165771

  Function Parameters:
    value_accuracy    = 1.690905e-10 (2.475064e-10) (computed)
    gradient_accuracy = 1.690905e-08 (2.475064e-08) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H5N
    molecule: (
      symmetry = c1
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.5088593060     0.0466663823    -0.9568303806]
         2     H [   -0.2025549788     0.1692330256    -1.6615758268]
         3     C [    0.0331635560    -0.6991418801     0.2505368635]
         4     C [   -0.0643464055     0.7686249559     0.5888848946]
         5     H [    0.8602227998     1.0580411288    -0.2929858900]
         6     H [   -0.8887156963    -1.2264577476     0.0879491045]
         7     H [    0.7986167831    -1.2847283205     0.7166896000]
         8     H [   -1.0452453644     1.1677624554     0.3560358196]
      }
    )
    Atomic Masses:
       14.00307    1.00783   12.00000   12.00000    1.00783
        1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.00886    1    2         N-H
      STRE       s2     1.49675    1    3         N-C
      STRE       s3     1.50941    3    4         C-C
      STRE       s4     1.25977    1    5         N-H
      STRE       s5     1.31007    4    5         C-H
      STRE       s6     1.07441    3    6         C-H
      STRE       s7     1.07057    3    7         C-H
      STRE       s8     1.08429    4    8         C-H
    Bends:
      BEND       b1   113.57311    2    1    3      H-N-C
      BEND       b2    73.54953    1    3    4      N-C-C
      BEND       b3    88.88404    1    5    4      N-H-C
      BEND       b4   117.85603    2    1    5      H-N-H
      BEND       b5    93.64672    3    1    5      C-N-H
      BEND       b6    91.05073    3    4    5      C-C-H
      BEND       b7   113.27760    1    3    6      N-C-H
      BEND       b8   117.11290    4    3    6      C-C-H
      BEND       b9   113.36294    1    3    7      N-C-H
      BEND      b10   118.71659    4    3    7      C-C-H
      BEND      b11   114.26276    6    3    7      H-C-H
      BEND      b12   111.60808    3    4    8      C-C-H
      BEND      b13   114.36607    5    4    8      H-C-H
    Torsions:
      TORS       t1   -96.93559    2    1    3    4   H-N-C-C
      TORS       t2    25.65528    5    1    3    4   H-N-C-C
      TORS       t3   -24.55455    1    3    4    5   N-C-C-H
      TORS       t4    92.25902    1    3    4    8   N-C-C-H
      TORS       t5    90.55138    2    1    5    4   H-N-H-C
      TORS       t6   -28.58784    3    1    5    4   C-N-H-C
      TORS       t7    28.26884    3    4    5    1   C-C-H-N
      TORS       t8   -86.10187    8    4    5    1   H-C-H-N
    Out of Plane:
      OUT        o1    50.55446    2    1    3    5   H-N-C-H
      OUT        o2   -56.07405    8    4    3    5   H-C-C-H
    Followed:
      SUM               -0.0950637813
          1.0000000000 STRE              1.25977    1    5         N-H
         -1.0000000000 STRE              1.31007    4    5         C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 37
    nshell = 19
    nprim  = 33
    name = "3-21G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    N   -0.768285  3.517149  4.251136
      2    H    0.397146  0.602854
      3    C   -0.294188  3.060731  3.233457
      4    C   -0.401515  3.359486  3.042029
      5    H    0.413848  0.586152
      6    H    0.227451  0.772549
      7    H    0.240923  0.759077
      8    H    0.184619  0.815381

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 12
    docc = [ 12 ]

  The following keywords in "optts_az2scf321gc1opt.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         18.03 19.69
  NAO:                         0.01  0.02
  calc:                       17.84 19.49
    compute gradient:          8.31  9.32
      nuc rep:                 0.00  0.00
      one electron gradient:   0.85  0.86
      overlap gradient:        0.20  0.18
      two electron gradient:   7.26  8.28
        contribution:          6.20  7.21
          start thread:        6.19  6.18
          stop thread:         0.00  1.01
        setup:                 1.06  1.07
    vector:                    9.16  9.83
      density:                 0.14  0.13
      evals:                   0.64  0.59
      extrap:                  0.44  0.51
      fock:                    7.12  7.69
        accum:                 0.00  0.00
        ao_gmat:               6.83  7.47
          start thread:        6.77  7.02
          stop thread:         0.01  0.42
        init pmax:             0.01  0.02
        local data:            0.09  0.06
        setup:                 0.01  0.01
        sum:                   0.00  0.00
        symm:                  0.11  0.09
      vector:                  0.23  0.26
        density:               0.00  0.00
        evals:                 0.01  0.01
        extrap:                0.01  0.01
        fock:                  0.16  0.19
          accum:               0.00  0.00
          ao_gmat:             0.14  0.18
            start thread:      0.14  0.17
            stop thread:       0.00  0.01
          init pmax:           0.00  0.00
          local data:          0.00  0.00
          setup:               0.00  0.00
          sum:                 0.00  0.00
          symm:                0.01  0.00
  input:                       0.17  0.17

  End Time: Sat Apr  6 14:10:52 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/optts_az2scf321gc1opt.qci0000644001335200001440000000324710250460751023367 0ustar  cljanssuserstest_basis:
3-21G
method:
scf
followed:
     1.0 STRE 1 5
  + -1.0 STRE 4 5

fzv:

fixed:

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c1   c1
label:
transition state optimization test series
socc:
auto
state:
1
optimize:
yes
az2:
  N   0.5160760260   0.0451973481  -0.9561419416
  H  -0.1954758865   0.1783994191  -1.6584536141
  C   0.0309525092  -0.6952693249   0.2544556467
  C  -0.0645651947   0.7712130170   0.6082299607
  H   0.8537403740   1.0485741465  -0.3202019149
  H  -0.8881649304  -1.2248905629   0.0829489840
  H   0.7953075079  -1.2835341809   0.7191814995
  H  -1.0478704057   1.1603101379   0.3586855646

docc:
auto
az3:
  N  -0.3539540109   0.0396886929  -1.0611273541
  H   0.3226775218   0.0469519210  -1.8057741733
  C   0.1322819144  -0.6605605520   0.1165276308
  C  -0.1177861461   1.1850778836  -0.0983339144
  H   0.6125207853   0.4301564331   0.7468703484
  H  -0.6210301987  -1.1413729505   0.7024033560
  H   1.0763532368  -1.1648156964   0.0276286716
  H  -1.0510631026   1.2648742683   0.4605096201

fzc:

test_molecule_followed:
azc2 azc3
molecule:
  N   0.5160760260   0.0451973481  -0.9561419416
  H  -0.1954758865   0.1783994191  -1.6584536141
  C   0.0309525092  -0.6952693249   0.2544556467
  C  -0.0645651947   0.7712130170   0.6082299607
  H   0.8537403740   1.0485741465  -0.3202019149
  H  -0.8881649304  -1.2248905629   0.0829489840
  H   0.7953075079  -1.2835341809   0.7191814995
  H  -1.0478704057   1.1603101379   0.3586855646

grid:
default
test_molecule:
az2  az3
azc2:
     1.0 STRE 1 5
  + -1.0 STRE 4 5

azc3:
     1.0 STRE 3 5
  + -1.0 STRE 4 5

transition_state:
yes
test_calc:
opt
basis:
3-21G
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/optts_az3scf321gc1opt.in0000644001335200001440000000411210250460751023212 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: transition state optimization test series
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     N     [    -0.353954010900     0.039688692900    -1.061127354100 ]
     H     [     0.322677521800     0.046951921000    -1.805774173300 ]
     C     [     0.132281914400    -0.660560552000     0.116527630800 ]
     C     [    -0.117786146100     1.185077883600    -0.098333914400 ]
     H     [     0.612520785300     0.430156433100     0.746870348400 ]
     H     [    -0.621030198700    -1.141372950500     0.702403356000 ]
     H     [     1.076353236800    -1.164815696400     0.027628671600 ]
     H     [    -1.051063102600     1.264874268300     0.460509620100 ]
  }
)
% basis set specification
basis: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
    followed:(
      coor: [
        :(atoms = [3 5])
        :(atoms = [4 5])
      ]
      coef = [   1.0 -1.0]
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = yes
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    transition_state = yes
    hessian = [ [ -0.1 ] ]
    mode_following = yes
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/optts_az3scf321gc1opt.out0000644001335200001440000010544010250460751023421 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:10:52 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 3 and 5
           adding bond between 4 and 5

  IntCoorGen: generated 33 coordinates.
  Forming fixed optimization coordinates:
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 18 coordinates
      found 18 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/3-21g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 12 ]
      nbasis = 20

  CLSCF::init: total charge = 0

  docc = [ 12 ]
  nbasis = 37

  performing a transition state search


  Molecular formula C2H5N

  MPQC options:
    matrixkit     = 
    filename      = optts_az3scf321gc1opt
    restart_file  = optts_az3scf321gc1opt.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 138316 bytes
  integral cache = 31850436 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 137940 bytes
      integral cache = 31858700 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):            20
      Maximum orthogonalization residual = 2.55622
      Minimum orthogonalization residual = 0.237142
      nuclear repulsion energy =   73.5666609484

                     25930 integrals
      iter     1 energy = -130.5921792284 delta = 3.73133e-01
                     25725 integrals
      iter     2 energy = -131.1879088829 delta = 1.14141e-01
                     26270 integrals
      iter     3 energy = -131.2298461480 delta = 3.87578e-02
                     25879 integrals
      iter     4 energy = -131.2349399855 delta = 1.47928e-02
                     25561 integrals
      iter     5 energy = -131.2358469503 delta = 5.58097e-03
                     26293 integrals
      iter     6 energy = -131.2359543202 delta = 1.96721e-03
                     26044 integrals
      iter     7 energy = -131.2359771768 delta = 9.13435e-04
                     25815 integrals
      iter     8 energy = -131.2359811618 delta = 4.01917e-04
                     26392 integrals
      iter     9 energy = -131.2359810174 delta = 1.25958e-04
                     25475 integrals
      iter    10 energy = -131.2359810350 delta = 2.33643e-05
                     26669 integrals
      iter    11 energy = -131.2359810301 delta = 6.95338e-06
                     25905 integrals
      iter    12 energy = -131.2359810284 delta = 1.67164e-06

      HOMO is    12   A =  -0.275467
      LUMO is    13   A =   0.299588

      total scf energy = -131.2359810284

      Projecting the guess density.

        The number of electrons in the guess density = 24
        Using symmetric orthogonalization.
        n(SO):            37
        Maximum orthogonalization residual = 4.61154
        Minimum orthogonalization residual = 0.0266187
        The number of electrons in the projected density = 23.9471

  nuclear repulsion energy =   73.5666609484

                258137 integrals
  iter     1 energy = -131.9992068677 delta = 1.72473e-01
                267089 integrals
  iter     2 energy = -132.1404627991 delta = 3.12866e-02
                260203 integrals
  iter     3 energy = -132.1492774216 delta = 6.37906e-03
                271186 integrals
  iter     4 energy = -132.1503243297 delta = 2.19273e-03
                262624 integrals
  iter     5 energy = -132.1504668050 delta = 1.01593e-03
                258283 integrals
  iter     6 energy = -132.1504773210 delta = 2.31061e-04
                272553 integrals
  iter     7 energy = -132.1504793043 delta = 1.54297e-04
                260048 integrals
  iter     8 energy = -132.1504795442 delta = 5.95415e-05
                273680 integrals
  iter     9 energy = -132.1504795600 delta = 1.43854e-05
                274029 integrals
  iter    10 energy = -132.1504795605 delta = 1.28895e-06

  HOMO is    12   A =  -0.344531
  LUMO is    13   A =   0.158073

  total scf energy = -132.1504795605

  SCF::compute: gradient accuracy = 1.0000000e-04

  Total Gradient:
       1   N  -0.0000053968  -0.0000022097   0.0000002411
       2   H   0.0000014573   0.0000000877   0.0000005803
       3   C  -0.0017286874  -0.0039221870  -0.0022793195
       4   C   0.0026329585  -0.0027176959   0.0030472804
       5   H  -0.0009009154   0.0066471631  -0.0007746185
       6   H   0.0000022885  -0.0000017111   0.0000008678
       7   H  -0.0000013256  -0.0000026557   0.0000054652
       8   H  -0.0000003790  -0.0000007913  -0.0000004968

  
 following mode 0
  lambda_p = 0.00023277
  lambda_n = -4.6606e-07

  Max Gradient     :   0.0066471631   0.0001000000  no
  Max Displacement :   0.0226317697   0.0001000000  no
  Gradient*Displace:   0.0002323193   0.0001000000  no

  taking step of size 0.048076

  CLHF: changing atomic coordinates:
  Molecular formula: C2H5N
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     N [   -0.3537924378     0.0384913470    -1.0613245007]
       2     H [    0.3229868960     0.0455481849    -1.8058379247]
       3     C [    0.1305090945    -0.6635688640     0.1143689644]
       4     C [   -0.1151201116     1.1830408999    -0.0955495514]
       5     H [    0.6105739740     0.4421326507     0.7459004673]
       6     H [   -0.6229132116    -1.1441431472     0.7002991469]
       7     H [    1.0761024276    -1.1653406506     0.0276135178]
       8     H [   -1.0483466310     1.2638395792     0.4632340656]
    }
  )
  Atomic Masses:
     14.00307    1.00783   12.00000   12.00000    1.00783
      1.00783    1.00783    1.00783

  SCF::compute: energy accuracy = 4.8563568e-08

  integral intermediate storage = 138316 bytes
  integral cache = 31850436 bytes
  nuclear repulsion energy =   73.5645437779

  Using symmetric orthogonalization.
  n(SO):            37
  Maximum orthogonalization residual = 4.60981
  Minimum orthogonalization residual = 0.0265982
                257785 integrals
  iter     1 energy = -132.1500320216 delta = 1.81837e-01
                271182 integrals
  iter     2 energy = -132.1502344828 delta = 1.12290e-03
                259519 integrals
  iter     3 energy = -132.1502676433 delta = 4.45215e-04
                257065 integrals
  iter     4 energy = -132.1502755498 delta = 1.93519e-04
                254688 integrals
  iter     5 energy = -132.1502780533 delta = 1.32452e-04
                272921 integrals
  iter     6 energy = -132.1502783797 delta = 7.18695e-05
                255797 integrals
  iter     7 energy = -132.1502783916 delta = 8.44473e-06
                273894 integrals
  iter     8 energy = -132.1502783930 delta = 4.09391e-06
                262943 integrals
  iter     9 energy = -132.1502783935 delta = 3.03925e-06
                260171 integrals
  iter    10 energy = -132.1502783936 delta = 9.43516e-07
                274487 integrals
  iter    11 energy = -132.1502783937 delta = 2.40939e-07
                262221 integrals
  iter    12 energy = -132.1502783937 delta = 1.25636e-07

  HOMO is    12   A =  -0.344585
  LUMO is    13   A =   0.157068

  total scf energy = -132.1502783937

  SCF::compute: gradient accuracy = 4.8563568e-06

  Total Gradient:
       1   N  -0.0005941181   0.0006936953   0.0000895093
       2   H   0.0001446730  -0.0001068454   0.0001162734
       3   C   0.0000901117  -0.0038718878  -0.0003315340
       4   C   0.0025702958  -0.0003823835   0.0007966180
       5   H  -0.0021452675   0.0050111546  -0.0005297505
       6   H  -0.0000340435  -0.0002618301  -0.0001567202
       7   H  -0.0001616277  -0.0005686236  -0.0005003434
       8   H   0.0001299763  -0.0005132794   0.0005159474

  
 following mode 0
  lambda_p = 0.00017711
  lambda_n = -0.00012782

  Max Gradient     :   0.0050111546   0.0001000000  no
  Max Displacement :   0.0512698125   0.0001000000  no
  Gradient*Displace:   0.0000514079   0.0001000000  yes

  taking step of size 0.105254

  CLHF: changing atomic coordinates:
  Molecular formula: C2H5N
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     N [   -0.3492794164     0.0363248732    -1.0685201722]
       2     H [    0.3348941091     0.0510865072    -1.8060741347]
       3     C [    0.1253957162    -0.6609119830     0.1095509384]
       4     C [   -0.1219653064     1.1734676548    -0.0891578673]
       5     H [    0.6284314934     0.4546395784     0.7283548104]
       6     H [   -0.6322591518    -1.1208178962     0.7062426024]
       7     H [    1.0671279079    -1.1704974953     0.0323520003]
       8     H [   -1.0523453519     1.2367087609     0.4759560078]
    }
  )
  Atomic Masses:
     14.00307    1.00783   12.00000   12.00000    1.00783
      1.00783    1.00783    1.00783

  SCF::compute: energy accuracy = 3.5581822e-08

  integral intermediate storage = 138316 bytes
  integral cache = 31850436 bytes
  nuclear repulsion energy =   73.7049768813

  Using symmetric orthogonalization.
  n(SO):            37
  Maximum orthogonalization residual = 4.62354
  Minimum orthogonalization residual = 0.0260753
                258052 integrals
  iter     1 energy = -132.1491003253 delta = 1.82446e-01
                270720 integrals
  iter     2 energy = -132.1500625142 delta = 2.92422e-03
                260632 integrals
  iter     3 energy = -132.1501782943 delta = 9.78562e-04
                257416 integrals
  iter     4 energy = -132.1501993915 delta = 4.47219e-04
                272658 integrals
  iter     5 energy = -132.1502025211 delta = 1.48619e-04
                261683 integrals
  iter     6 energy = -132.1502034523 delta = 1.07789e-04
                256391 integrals
  iter     7 energy = -132.1502035309 delta = 2.31439e-05
                273732 integrals
  iter     8 energy = -132.1502035456 delta = 1.33964e-05
                261103 integrals
  iter     9 energy = -132.1502035481 delta = 4.70334e-06
                258750 integrals
  iter    10 energy = -132.1502035487 delta = 2.16508e-06
                274165 integrals
  iter    11 energy = -132.1502035487 delta = 9.17974e-07
                261204 integrals
  iter    12 energy = -132.1502035487 delta = 3.16313e-07
                257404 integrals
  iter    13 energy = -132.1502035487 delta = 1.00893e-07

  HOMO is    12   A =  -0.345657
  LUMO is    13   A =   0.159927

  total scf energy = -132.1502035487

  SCF::compute: gradient accuracy = 3.5581822e-06

  Total Gradient:
       1   N   0.0005481240   0.0001901795  -0.0009309950
       2   H   0.0003063972  -0.0000002581   0.0002847671
       3   C   0.0007119087  -0.0005278691   0.0011920378
       4   C   0.0004849031   0.0019907078  -0.0010923192
       5   H  -0.0013022292  -0.0000096925  -0.0006633406
       6   H  -0.0001919035   0.0008123094   0.0006717837
       7   H  -0.0005097402  -0.0006575147  -0.0007185020
       8   H  -0.0000474601  -0.0017978624   0.0012565683

  
 following mode 0
  lambda_p = 7.6244e-06
  lambda_n = -0.00014922

  Max Gradient     :   0.0019907078   0.0001000000  no
  Max Displacement :   0.0392093867   0.0001000000  no
  Gradient*Displace:   0.0001416220   0.0001000000  no

  taking step of size 0.054047

  CLHF: changing atomic coordinates:
  Molecular formula: C2H5N
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     N [   -0.3525036947     0.0360027640    -1.0644958469]
       2     H [    0.3261315827     0.0487303885    -1.8072081404]
       3     C [    0.1272188462    -0.6636485024     0.1103813301]
       4     C [   -0.1175519404     1.1738517575    -0.0885320440]
       5     H [    0.6224727896     0.4476233382     0.7384664593]
       6     H [   -0.6277259128    -1.1356238715     0.7008189411]
       7     H [    1.0737451440    -1.1643933506     0.0327696348]
       8     H [   -1.0517868147     1.2574574763     0.4665038509]
    }
  )
  Atomic Masses:
     14.00307    1.00783   12.00000   12.00000    1.00783
      1.00783    1.00783    1.00783

  SCF::compute: energy accuracy = 1.5945659e-08

  integral intermediate storage = 138316 bytes
  integral cache = 31850436 bytes
  nuclear repulsion energy =   73.6649001028

  Using symmetric orthogonalization.
  n(SO):            37
  Maximum orthogonalization residual = 4.61515
  Minimum orthogonalization residual = 0.0262602
                258279 integrals
  iter     1 energy = -132.1500165642 delta = 1.81616e-01
                271312 integrals
  iter     2 energy = -132.1502483725 delta = 1.19926e-03
                260688 integrals
  iter     3 energy = -132.1502773611 delta = 4.60228e-04
                256448 integrals
  iter     4 energy = -132.1502816044 delta = 1.76412e-04
                273311 integrals
  iter     5 energy = -132.1502822020 delta = 6.02731e-05
                262996 integrals
  iter     6 energy = -132.1502824605 delta = 4.73575e-05
                261378 integrals
  iter     7 energy = -132.1502825025 delta = 2.38272e-05
                273832 integrals
  iter     8 energy = -132.1502825076 delta = 5.71515e-06
                261537 integrals
  iter     9 energy = -132.1502825082 delta = 2.98534e-06
                256865 integrals
  iter    10 energy = -132.1502825084 delta = 6.03767e-07
                274270 integrals
  iter    11 energy = -132.1502825084 delta = 2.77879e-07
                259494 integrals
  iter    12 energy = -132.1502825084 delta = 6.78557e-08
                257152 integrals
  iter    13 energy = -132.1502825084 delta = 3.95203e-08
                275245 integrals
  iter    14 energy = -132.1502825084 delta = 1.67090e-08

  HOMO is    12   A =  -0.344312
  LUMO is    13   A =   0.159684

  total scf energy = -132.1502825084

  SCF::compute: gradient accuracy = 1.5945659e-06

  Total Gradient:
       1   N  -0.0005881569   0.0001451623  -0.0003153833
       2   H   0.0001881022   0.0000245381   0.0001082923
       3   C   0.0012271080  -0.0010758570   0.0002734157
       4   C   0.0005625855   0.0004760949   0.0000040422
       5   H  -0.0007395665   0.0006052558   0.0000148695
       6   H  -0.0001137277   0.0003602320   0.0001098819
       7   H  -0.0003293607  -0.0003398947  -0.0003235371
       8   H  -0.0002069838  -0.0001955316   0.0001284188

  
 following mode 0
  lambda_p = 1.3893e-07
  lambda_n = -1.3192e-05

  Max Gradient     :   0.0012271080   0.0001000000  no
  Max Displacement :   0.0068027764   0.0001000000  no
  Gradient*Displace:   0.0000130526   0.0001000000  yes

  taking step of size 0.010947

  CLHF: changing atomic coordinates:
  Molecular formula: C2H5N
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     N [   -0.3528553526     0.0358142336    -1.0644234067]
       2     H [    0.3248961012     0.0478982532    -1.8078474835]
       3     C [    0.1260391204    -0.6632637449     0.1101089999]
       4     C [   -0.1167568800     1.1726568840    -0.0881031765]
       5     H [    0.6227928204     0.4464476775     0.7388097004]
       6     H [   -0.6281195164    -1.1381183927     0.6993008161]
       7     H [    1.0746210066    -1.1607934761     0.0345391213]
       8     H [   -1.0506172995     1.2593585654     0.4663196142]
    }
  )
  Atomic Masses:
     14.00307    1.00783   12.00000   12.00000    1.00783
      1.00783    1.00783    1.00783

  SCF::compute: energy accuracy = 6.0149709e-09

  integral intermediate storage = 138316 bytes
  integral cache = 31850436 bytes
  nuclear repulsion energy =   73.6905622854

  Using symmetric orthogonalization.
  n(SO):            37
  Maximum orthogonalization residual = 4.61646
  Minimum orthogonalization residual = 0.0262245
                258361 integrals
  iter     1 energy = -132.1502854076 delta = 1.81761e-01
                272291 integrals
  iter     2 energy = -132.1502903940 delta = 3.47993e-04
                260219 integrals
  iter     3 energy = -132.1502915846 delta = 1.03522e-04
                255369 integrals
  iter     4 energy = -132.1502917821 delta = 3.80821e-05
                273714 integrals
  iter     5 energy = -132.1502918102 delta = 1.58490e-05
                262433 integrals
  iter     6 energy = -132.1502918188 delta = 7.47965e-06
                260004 integrals
  iter     7 energy = -132.1502918209 delta = 3.22406e-06
                258551 integrals
  iter     8 energy = -132.1502918214 delta = 2.12111e-06
                274165 integrals
  iter     9 energy = -132.1502918208 delta = 7.23067e-07
                261724 integrals
  iter    10 energy = -132.1502918208 delta = 3.97033e-07
                255602 integrals
  iter    11 energy = -132.1502918208 delta = 8.12667e-08
                275245 integrals
  iter    12 energy = -132.1502918208 delta = 1.32973e-08

  HOMO is    12   A =  -0.344115
  LUMO is    13   A =   0.160356

  total scf energy = -132.1502918208

  SCF::compute: gradient accuracy = 6.0149709e-07

  Total Gradient:
       1   N  -0.0004885218  -0.0000093025  -0.0000809687
       2   H   0.0001333025  -0.0000085131   0.0000875152
       3   C   0.0008202328  -0.0003201174   0.0000209630
       4   C   0.0002564483   0.0002743110  -0.0000685529
       5   H  -0.0004296047   0.0000610430   0.0001136314
       6   H  -0.0001140631   0.0001879928   0.0000460050
       7   H  -0.0001351425  -0.0001205118  -0.0001454429
       8   H  -0.0000426515  -0.0000649020   0.0000268500

  
 following mode 0
  lambda_p = 4.2049e-07
  lambda_n = -4.8219e-06

  Max Gradient     :   0.0008202328   0.0001000000  no
  Max Displacement :   0.0036797130   0.0001000000  no
  Gradient*Displace:   0.0000044000   0.0001000000  yes

  taking step of size 0.008618

  CLHF: changing atomic coordinates:
  Molecular formula: C2H5N
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     N [   -0.3527542484     0.0360349740    -1.0644578229]
       2     H [    0.3243279561     0.0477583538    -1.8084120033]
       3     C [    0.1252220066    -0.6627708949     0.1104501667]
       4     C [   -0.1167657160     1.1724641337    -0.0884135845]
       5     H [    0.6236358249     0.4449046441     0.7386110395]
       6     H [   -0.6282430750    -1.1396809905     0.6988038410]
       7     H [    1.0748233901    -1.1588462557     0.0358463472]
       8     H [   -1.0502461382     1.2601360355     0.4662762015]
    }
  )
  Atomic Masses:
     14.00307    1.00783   12.00000   12.00000    1.00783
      1.00783    1.00783    1.00783

  SCF::compute: energy accuracy = 4.2055708e-09

  integral intermediate storage = 138316 bytes
  integral cache = 31850436 bytes
  nuclear repulsion energy =   73.7003856140

  Using symmetric orthogonalization.
  n(SO):            37
  Maximum orthogonalization residual = 4.61693
  Minimum orthogonalization residual = 0.0262256
                258361 integrals
  iter     1 energy = -132.1502953675 delta = 1.81680e-01
                272643 integrals
  iter     2 energy = -132.1502936423 delta = 1.79716e-04
                260741 integrals
  iter     3 energy = -132.1502940887 delta = 5.50303e-05
                257333 integrals
  iter     4 energy = -132.1502941732 delta = 2.06264e-05
                273833 integrals
  iter     5 energy = -132.1502941806 delta = 8.59221e-06
                263394 integrals
  iter     6 energy = -132.1502941851 delta = 5.77570e-06
                260712 integrals
  iter     7 energy = -132.1502941856 delta = 2.11012e-06
                274165 integrals
  iter     8 energy = -132.1502941857 delta = 5.95779e-07
                258637 integrals
  iter     9 energy = -132.1502941857 delta = 1.22003e-07
                274857 integrals
  iter    10 energy = -132.1502941857 delta = 4.12339e-08
                260940 integrals
  iter    11 energy = -132.1502941857 delta = 1.69903e-08
                258070 integrals
  iter    12 energy = -132.1502941857 delta = 6.80480e-09

  HOMO is    12   A =  -0.344037
  LUMO is    13   A =   0.160741

  total scf energy = -132.1502941857

  SCF::compute: gradient accuracy = 4.2055708e-07

  Total Gradient:
       1   N  -0.0001758231  -0.0000976987  -0.0000451602
       2   H   0.0000446110   0.0000170006   0.0000191875
       3   C   0.0001110672  -0.0000433908  -0.0000817522
       4   C   0.0000829016   0.0000801172  -0.0000135671
       5   H  -0.0000629321  -0.0000474633   0.0000802782
       6   H  -0.0000245011   0.0000393573   0.0000155412
       7   H   0.0000144010   0.0000467665   0.0000122732
       8   H   0.0000102755   0.0000053113   0.0000131992

  
 following mode 0
  lambda_p = 1.1298e-08
  lambda_n = -2.7075e-07

  Max Gradient     :   0.0001758231   0.0001000000  no
  Max Displacement :   0.0007241558   0.0001000000  no
  Gradient*Displace:   0.0000002595   0.0001000000  yes

  taking step of size 0.002016

  CLHF: changing atomic coordinates:
  Molecular formula: C2H5N
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     N [   -0.3525734298     0.0361880121    -1.0643943443]
       2     H [    0.3244074563     0.0478214028    -1.8084054663]
       3     C [    0.1251861889    -0.6626389685     0.1106211100]
       4     C [   -0.1169658648     1.1725202298    -0.0884624468]
       5     H [    0.6240190316     0.4448873060     0.7383628457]
       6     H [   -0.6282579071    -1.1396940670     0.6988602963]
       7     H [    1.0746313611    -1.1590391454     0.0358617554]
       8     H [   -1.0504468362     1.2599552303     0.4662604350]
    }
  )
  Atomic Masses:
     14.00307    1.00783   12.00000   12.00000    1.00783
      1.00783    1.00783    1.00783

  SCF::compute: energy accuracy = 1.0350596e-09

  integral intermediate storage = 138316 bytes
  integral cache = 31850436 bytes
  nuclear repulsion energy =   73.7022610193

  Using symmetric orthogonalization.
  n(SO):            37
  Maximum orthogonalization residual = 4.61694
  Minimum orthogonalization residual = 0.0262248
                258361 integrals
  iter     1 energy = -132.1503003081 delta = 1.81645e-01
                273315 integrals
  iter     2 energy = -132.1502943241 delta = 4.87850e-05
                260600 integrals
  iter     3 energy = -132.1502943554 delta = 1.25667e-05
                258544 integrals
  iter     4 energy = -132.1502943619 delta = 6.83796e-06
                274035 integrals
  iter     5 energy = -132.1502943696 delta = 2.13657e-06
                264717 integrals
  iter     6 energy = -132.1502943704 delta = 2.64261e-06
                261594 integrals
  iter     7 energy = -132.1502943704 delta = 7.15470e-07
                274679 integrals
  iter     8 energy = -132.1502943704 delta = 1.35856e-07
                262428 integrals
  iter     9 energy = -132.1502943704 delta = 6.77874e-08
                261400 integrals
  iter    10 energy = -132.1502943704 delta = 4.33561e-08
                258067 integrals
  iter    11 energy = -132.1502943704 delta = 1.45243e-08
                275335 integrals
  iter    12 energy = -132.1502943704 delta = 5.39321e-09
                261710 integrals
  iter    13 energy = -132.1502943704 delta = 3.20114e-09
                259993 integrals
  iter    14 energy = -132.1502943704 delta = 1.66279e-09
                260568 integrals
  iter    15 energy = -132.1502943704 delta = 1.98298e-09

  HOMO is    12   A =  -0.344039
  LUMO is    13   A =   0.160751

  total scf energy = -132.1502943704

  SCF::compute: gradient accuracy = 1.0350596e-07

  Total Gradient:
       1   N  -0.0000712626  -0.0000686600  -0.0000197497
       2   H   0.0000180392   0.0000136775   0.0000151842
       3   C   0.0000036874  -0.0000182600  -0.0000520868
       4   C   0.0000427162   0.0000558361  -0.0000001229
       5   H  -0.0000053574  -0.0000279429   0.0000374245
       6   H  -0.0000016023   0.0000139285   0.0000070970
       7   H   0.0000151469   0.0000308027   0.0000109552
       8   H  -0.0000013674   0.0000006180   0.0000012984

  
 following mode 0
  lambda_p = 4.3761e-10
  lambda_n = -1.0883e-07

  Max Gradient     :   0.0000712626   0.0001000000  yes
  Max Displacement :   0.0005251720   0.0001000000  no
  Gradient*Displace:   0.0000001084   0.0001000000  yes

  taking step of size 0.001617

  CLHF: changing atomic coordinates:
  Molecular formula: C2H5N
  molecule: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     N [   -0.3524103772     0.0363133407    -1.0643621118]
       2     H [    0.3245055966     0.0478683862    -1.8084297320]
       3     C [    0.1252219288    -0.6625309096     0.1107530994]
       4     C [   -0.1171562136     1.1725200967    -0.0884713919]
       5     H [    0.6242827712     0.4449929689     0.7381464692]
       6     H [   -0.6282926213    -1.1395821406     0.6989094433]
       7     H [    1.0744598813    -1.1593170545     0.0358444260]
       8     H [   -1.0506109659     1.2597353121     0.4663139830]
    }
  )
  Atomic Masses:
     14.00307    1.00783   12.00000   12.00000    1.00783
      1.00783    1.00783    1.00783

  SCF::compute: energy accuracy = 5.2323401e-10

  integral intermediate storage = 138316 bytes
  integral cache = 31850436 bytes
  nuclear repulsion energy =   73.7038927458

  Using symmetric orthogonalization.
  n(SO):            37
  Maximum orthogonalization residual = 4.61697
  Minimum orthogonalization residual = 0.026222
                258361 integrals
  iter     1 energy = -132.1503004554 delta = 1.81644e-01
                273315 integrals
  iter     2 energy = -132.1502943973 delta = 4.73156e-05
                260412 integrals
  iter     3 energy = -132.1502944197 delta = 1.08335e-05
                257798 integrals
  iter     4 energy = -132.1502944249 delta = 6.03458e-06
                274035 integrals
  iter     5 energy = -132.1502944290 delta = 1.88538e-06
                263448 integrals
  iter     6 energy = -132.1502944293 delta = 1.44893e-06
                261037 integrals
  iter     7 energy = -132.1502944293 delta = 5.68205e-07
                257497 integrals
  iter     8 energy = -132.1502944292 delta = 1.92811e-07
                274679 integrals
  iter     9 energy = -132.1502944294 delta = 9.08368e-08
                260681 integrals
  iter    10 energy = -132.1502944294 delta = 3.05451e-08
                258632 integrals
  iter    11 energy = -132.1502944294 delta = 1.74374e-08
                275335 integrals
  iter    12 energy = -132.1502944294 delta = 5.45810e-09
                262221 integrals
  iter    13 energy = -132.1502944294 delta = 4.05130e-09
                261036 integrals
  iter    14 energy = -132.1502944294 delta = 2.37693e-09
                260845 integrals
  iter    15 energy = -132.1502944294 delta = 2.48256e-09
                258589 integrals
  iter    16 energy = -132.1502944294 delta = 9.99133e-10
                256181 integrals
  iter    17 energy = -132.1502944294 delta = 6.78201e-10

  HOMO is    12   A =  -0.344033
  LUMO is    13   A =   0.160756

  total scf energy = -132.1502944294

  SCF::compute: gradient accuracy = 5.2323401e-08

  Total Gradient:
       1   N  -0.0000053959  -0.0000268600  -0.0000006950
       2   H   0.0000073309   0.0000030772  -0.0000007145
       3   C  -0.0000191599   0.0000062001  -0.0000146718
       4   C   0.0000013567   0.0000304664   0.0000073441
       5   H   0.0000125255  -0.0000130548   0.0000037113
       6   H   0.0000038852  -0.0000007041   0.0000049636
       7   H   0.0000030278   0.0000040165   0.0000019761
       8   H  -0.0000035703  -0.0000031412  -0.0000019137

  
 following mode 0
  lambda_p = 1.6404e-10
  lambda_n = 1.4137e-09

  Max Gradient     :   0.0000304664   0.0001000000  yes
  Max Displacement :   0.0000706812   0.0001000000  yes
  Gradient*Displace:   0.0000000047   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy: -132.1502944294

  Function Parameters:
    value_accuracy    = 4.233577e-10 (5.232340e-10) (computed)
    gradient_accuracy = 4.233577e-08 (5.232340e-08) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H5N
    molecule: (
      symmetry = c1
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [   -0.3524103772     0.0363133407    -1.0643621118]
         2     H [    0.3245055966     0.0478683862    -1.8084297320]
         3     C [    0.1252219288    -0.6625309096     0.1107530994]
         4     C [   -0.1171562136     1.1725200967    -0.0884713919]
         5     H [    0.6242827712     0.4449929689     0.7381464692]
         6     H [   -0.6282926213    -1.1395821406     0.6989094433]
         7     H [    1.0744598813    -1.1593170545     0.0358444260]
         8     H [   -1.0506109659     1.2597353121     0.4663139830]
      }
    )
    Atomic Masses:
       14.00307    1.00783   12.00000   12.00000    1.00783
        1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.00597    1    2         N-H
      STRE       s2     1.44824    1    3         N-C
      STRE       s3     1.51614    1    4         N-C
      STRE       s4     1.36722    3    5         C-H
      STRE       s5     1.32753    4    5         C-H
      STRE       s6     1.06831    3    6         C-H
      STRE       s7     1.07399    3    7         C-H
      STRE       s8     1.08937    4    8         C-H
    Bends:
      BEND       b1   112.56782    2    1    3      H-N-C
      BEND       b2   111.28883    2    1    4      H-N-C
      BEND       b3    77.77053    3    1    4      C-N-C
      BEND       b4    87.38264    3    5    4      C-H-C
      BEND       b5    95.84485    1    3    5      N-C-H
      BEND       b6    94.40231    1    4    5      N-C-H
      BEND       b7   115.44079    1    3    6      N-C-H
      BEND       b8   111.50301    5    3    6      H-C-H
      BEND       b9   117.26482    1    3    7      N-C-H
      BEND      b10    94.82353    5    3    7      H-C-H
      BEND      b11   117.08074    6    3    7      H-C-H
      BEND      b12   104.76418    1    4    8      N-C-H
      BEND      b13   101.84937    5    4    8      H-C-H
    Torsions:
      TORS       t1   -15.36030    4    1    3    5   C-N-C-H
      TORS       t2   101.81598    4    1    3    6   C-N-C-H
      TORS       t3  -113.86249    4    1    3    7   C-N-C-H
      TORS       t4    15.79483    3    1    4    5   C-N-C-H
      TORS       t5   -87.69474    3    1    4    8   C-N-C-H
      TORS       t6    17.21549    1    3    5    4   N-C-H-C
      TORS       t7  -103.07981    6    3    5    4   H-C-H-C
      TORS       t8   135.29997    7    3    5    4   H-C-H-C
      TORS       t9   -16.38410    1    4    5    3   N-C-H-C
      TORS      t10    89.71579    8    4    5    3   H-C-H-C
    Out of Plane:
      OUT        o1   -61.31379    2    1    3    4   H-N-C-C
      OUT        o2    70.10304    8    4    1    5   H-C-N-H
    Followed:
      SUM                0.0749677348
          1.0000000000 STRE              1.36719    3    5         C-H
         -1.0000000000 STRE              1.32752    4    5         C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 37
    nshell = 19
    nprim  = 33
    name = "3-21G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    N   -0.745979  3.453100  4.292878
      2    H    0.394628  0.605372
      3    C   -0.325843  3.092532  3.233311
      4    C   -0.250599  3.447081  2.803518
      5    H    0.242644  0.757356
      6    H    0.252600  0.747400
      7    H    0.253609  0.746391
      8    H    0.178940  0.821060

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 12
    docc = [ 12 ]

  The following keywords in "optts_az3scf321gc1opt.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         12.63 13.83
  NAO:                         0.02  0.02
  calc:                       12.43 13.63
    compute gradient:          5.91  6.80
      nuc rep:                 0.00  0.00
      one electron gradient:   0.62  0.62
      overlap gradient:        0.12  0.13
      two electron gradient:   5.17  6.05
        contribution:          4.38  5.28
          start thread:        4.37  4.39
          stop thread:         0.00  0.87
        setup:                 0.79  0.77
    vector:                    6.24  6.55
      density:                 0.08  0.08
      evals:                   0.32  0.37
      extrap:                  0.42  0.33
      fock:                    4.70  5.05
        accum:                 0.00  0.00
        ao_gmat:               4.57  4.91
          start thread:        4.55  4.61
          stop thread:         0.00  0.29
        init pmax:             0.00  0.01
        local data:            0.06  0.04
        setup:                 0.01  0.01
        sum:                   0.00  0.00
        symm:                  0.04  0.06
      vector:                  0.25  0.26
        density:               0.01  0.00
        evals:                 0.00  0.01
        extrap:                0.00  0.01
        fock:                  0.19  0.19
          accum:               0.00  0.00
          ao_gmat:             0.17  0.18
            start thread:      0.17  0.16
            stop thread:       0.00  0.01
          init pmax:           0.00  0.00
          local data:          0.00  0.00
          setup:               0.01  0.00
          sum:                 0.00  0.00
          symm:                0.01  0.00
  input:                       0.17  0.17

  End Time: Sat Apr  6 14:11:05 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/optts_az3scf321gc1opt.qci0000644001335200001440000000324710250460751023370 0ustar  cljanssuserstest_basis:
3-21G
method:
scf
followed:
     1.0 STRE 3 5
  + -1.0 STRE 4 5

fzv:

fixed:

test_method:
scf
frequencies:
no
test_molecule_symmetry:
c1   c1
label:
transition state optimization test series
socc:
auto
state:
1
optimize:
yes
az2:
  N   0.5160760260   0.0451973481  -0.9561419416
  H  -0.1954758865   0.1783994191  -1.6584536141
  C   0.0309525092  -0.6952693249   0.2544556467
  C  -0.0645651947   0.7712130170   0.6082299607
  H   0.8537403740   1.0485741465  -0.3202019149
  H  -0.8881649304  -1.2248905629   0.0829489840
  H   0.7953075079  -1.2835341809   0.7191814995
  H  -1.0478704057   1.1603101379   0.3586855646

docc:
auto
az3:
  N  -0.3539540109   0.0396886929  -1.0611273541
  H   0.3226775218   0.0469519210  -1.8057741733
  C   0.1322819144  -0.6605605520   0.1165276308
  C  -0.1177861461   1.1850778836  -0.0983339144
  H   0.6125207853   0.4301564331   0.7468703484
  H  -0.6210301987  -1.1413729505   0.7024033560
  H   1.0763532368  -1.1648156964   0.0276286716
  H  -1.0510631026   1.2648742683   0.4605096201

fzc:

test_molecule_followed:
azc2 azc3
molecule:
  N  -0.3539540109   0.0396886929  -1.0611273541
  H   0.3226775218   0.0469519210  -1.8057741733
  C   0.1322819144  -0.6605605520   0.1165276308
  C  -0.1177861461   1.1850778836  -0.0983339144
  H   0.6125207853   0.4301564331   0.7468703484
  H  -0.6210301987  -1.1413729505   0.7024033560
  H   1.0763532368  -1.1648156964   0.0276286716
  H  -1.0510631026   1.2648742683   0.4605096201

grid:
default
test_molecule:
az2  az3
azc2:
     1.0 STRE 1 5
  + -1.0 STRE 4 5

azc3:
     1.0 STRE 3 5
  + -1.0 STRE 4 5

transition_state:
yes
test_calc:
opt
basis:
3-21G
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2hfs6311ppgssc2vt0can.in0000644001335200001440000000312110250460751024713 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    orthog_method = canonical
    lindep_tol = 0.0001
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2hfs6311ppgssc2vt0can.out0000644001335200001440000002444410250460751025127 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:11:05 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0343091106

      iter     1 energy =  -38.1792911553 delta = 5.65162e-01
      iter     2 energy =  -38.3995944200 delta = 1.25321e-01
      iter     3 energy =  -38.4175548951 delta = 4.29817e-02
      iter     4 energy =  -38.4203411897 delta = 1.79145e-02
      iter     5 energy =  -38.4205694338 delta = 4.21252e-03
      iter     6 energy =  -38.4205972150 delta = 1.20101e-03
      iter     7 energy =  -38.4205989104 delta = 2.82164e-04
      iter     8 energy =  -38.4205989882 delta = 6.47668e-05
      iter     9 energy =  -38.4205989925 delta = 1.36933e-05
      iter    10 energy =  -38.4205989941 delta = 5.99772e-06
      iter    11 energy =  -38.4205989946 delta = 3.65931e-06

      exact = 2.000000
            = 2.004953

      total scf energy =  -38.4205989946

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using canonical orthogonalization.
        n(SO):            17     2     6    11
        Maximum orthogonalization residual = 6.22505
        Minimum orthogonalization residual = 0.00429792
        The number of electrons in the projected density = 4.99772

      Projecting the guess density.

        The number of electrons in the guess density = 3
        The number of electrons in the projected density = 2.99912

  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = orthog_ch2hfs6311ppgssc2vt0can
    restart_file  = orthog_ch2hfs6311ppgssc2vt0can.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 16
    ncell = 241865
    ave nsh/cell = 1.90005
    max nsh/cell = 16
  nuclear repulsion energy =    6.0343091106

  Total integration points = 4049
  Integrated electron density error = -0.000018484802
  iter     1 energy =  -38.1836858494 delta = 6.01745e-02
  Total integration points = 4049
  Integrated electron density error = -0.000024360547
  iter     2 energy =  -38.2749001943 delta = 1.62959e-02
  Total integration points = 11317
  Integrated electron density error = -0.000002196806
  iter     3 energy =  -38.2803130618 delta = 3.94747e-03
  Total integration points = 11317
  Integrated electron density error = -0.000003096304
  iter     4 energy =  -38.2812560059 delta = 1.29291e-03
  Total integration points = 24639
  Integrated electron density error = 0.000002017428
  iter     5 energy =  -38.2814726480 delta = 6.48042e-04
  Total integration points = 24639
  Integrated electron density error = 0.000002243443
  iter     6 energy =  -38.2815205830 delta = 2.77944e-04
  Total integration points = 24639
  Integrated electron density error = 0.000002387807
  iter     7 energy =  -38.2815322225 delta = 1.32584e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000175220
  iter     8 energy =  -38.2815349072 delta = 6.63047e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000176108
  iter     9 energy =  -38.2815354128 delta = 3.05767e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000175967
  iter    10 energy =  -38.2815355189 delta = 1.40713e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000176457
  iter    11 energy =  -38.2815355415 delta = 6.86238e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000176288
  iter    12 energy =  -38.2815355470 delta = 3.42835e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000176499
  iter    13 energy =  -38.2815355483 delta = 1.63141e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000176754
  iter    14 energy =  -38.2815355486 delta = 7.92474e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000176833
  iter    15 energy =  -38.2815355487 delta = 3.90626e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000176834
  iter    16 energy =  -38.2815355487 delta = 1.89162e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000176830
  iter    17 energy =  -38.2815355487 delta = 8.89062e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000176828
  iter    18 energy =  -38.2815355487 delta = 4.26910e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000176826
  iter    19 energy =  -38.2815355487 delta = 2.07395e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000176825
  iter    20 energy =  -38.2815355487 delta = 1.05436e-08

  exact = 2.000000
        = 2.002757

  total scf energy =  -38.2815355487

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 16
    ncell = 241865
    ave nsh/cell = 1.90005
    max nsh/cell = 16
  Total integration points = 46071
  Integrated electron density error = 0.000000176697
  Total Gradient:
       1   C  -0.0000000000  -0.0000000000  -0.0356188316
       2   H  -0.0000000000  -0.0253433596   0.0178094158
       3   H   0.0000000000   0.0253433596   0.0178094158

  Value of the MolecularEnergy:  -38.2815355487


  Gradient of the MolecularEnergy:
      1    0.0204148329
      2   -0.0602244886

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.211874e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.211874e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8600000000     0.6000000000]
           3     H [   -0.0000000000    -0.8600000000     0.6000000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10887    1    2         C-H
        STRE       s2     1.10887    1    3         C-H
      Bends:
        BEND       b1   101.71203    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.215946  3.300911  2.911449  0.003586
        2    H    0.107973  0.891132  0.000895
        3    H    0.107973  0.891132  0.000895

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         20.74 22.10
  NAO:                         0.05  0.04
  calc:                       20.42 21.77
    compute gradient:          4.09  4.52
      nuc rep:                 0.00  0.00
      one electron gradient:   0.04  0.04
      overlap gradient:        0.01  0.01
      two electron gradient:   4.04  4.47
        grad:                  4.04  4.47
          integrate:           2.57  2.97
          two-body:            0.27  0.31
    vector:                   16.33 17.24
      density:                 0.01  0.02
      evals:                   0.05  0.05
      extrap:                  0.08  0.06
      fock:                   14.99 15.90
        integrate:            13.75 14.62
        start thread:          0.39  0.40
        stop thread:           0.00  0.02
  input:                       0.27  0.28
    vector:                    0.09  0.10
      density:                 0.00  0.01
      evals:                   0.01  0.01
      extrap:                  0.02  0.02
      fock:                    0.06  0.06
        start thread:          0.01  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 14:11:28 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2hfs6311ppgssc2vt0can.qci0000644001335200001440000000141110250460751025061 0ustar  cljanssuserstest_basis:
6-311++G**
method:
hfs
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0001
fzv:

fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
yes
test_gradient:
yes yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
canonical
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2hfs6311ppgssc2vt0gs.in0000644001335200001440000000312310250460751024565 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    orthog_method = gramschmidt
    lindep_tol = 0.0001
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2hfs6311ppgssc2vt0gs.out0000644001335200001440000002443610250460751025000 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:11:28 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0343091106

      iter     1 energy =  -38.1792911553 delta = 5.65162e-01
      iter     2 energy =  -38.3995944200 delta = 1.25321e-01
      iter     3 energy =  -38.4175548951 delta = 4.29817e-02
      iter     4 energy =  -38.4203411897 delta = 1.79145e-02
      iter     5 energy =  -38.4205694338 delta = 4.21252e-03
      iter     6 energy =  -38.4205972150 delta = 1.20101e-03
      iter     7 energy =  -38.4205989104 delta = 2.82164e-04
      iter     8 energy =  -38.4205989882 delta = 6.47668e-05
      iter     9 energy =  -38.4205989925 delta = 1.36933e-05
      iter    10 energy =  -38.4205989941 delta = 5.99772e-06
      iter    11 energy =  -38.4205989946 delta = 3.65931e-06

      exact = 2.000000
            = 2.004953

      total scf energy =  -38.4205989946

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using Gram-Schmidt orthogonalization.
        n(SO):            17     2     6    11
        Maximum orthogonalization residual = 1
        Minimum orthogonalization residual = 0.0112726
        The number of electrons in the projected density = 4.99772

      Projecting the guess density.

        The number of electrons in the guess density = 3
        The number of electrons in the projected density = 2.99912

  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = orthog_ch2hfs6311ppgssc2vt0gs
    restart_file  = orthog_ch2hfs6311ppgssc2vt0gs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 16
    ncell = 241865
    ave nsh/cell = 1.90005
    max nsh/cell = 16
  nuclear repulsion energy =    6.0343091106

  Total integration points = 4049
  Integrated electron density error = -0.000018484802
  iter     1 energy =  -38.1836859078 delta = 6.01745e-02
  Total integration points = 4049
  Integrated electron density error = -0.000024360536
  iter     2 energy =  -38.2749002216 delta = 1.62959e-02
  Total integration points = 11317
  Integrated electron density error = -0.000002196810
  iter     3 energy =  -38.2803130900 delta = 3.94748e-03
  Total integration points = 11317
  Integrated electron density error = -0.000003096311
  iter     4 energy =  -38.2812560317 delta = 1.29291e-03
  Total integration points = 24639
  Integrated electron density error = 0.000002017429
  iter     5 energy =  -38.2814726769 delta = 6.48042e-04
  Total integration points = 24639
  Integrated electron density error = 0.000002243446
  iter     6 energy =  -38.2815206120 delta = 2.77953e-04
  Total integration points = 24639
  Integrated electron density error = 0.000002387813
  iter     7 energy =  -38.2815322513 delta = 1.32586e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000175221
  iter     8 energy =  -38.2815349358 delta = 6.63075e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000176108
  iter     9 energy =  -38.2815354413 delta = 3.05756e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000175968
  iter    10 energy =  -38.2815355475 delta = 1.40714e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000176457
  iter    11 energy =  -38.2815355415 delta = 6.86185e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000176287
  iter    12 energy =  -38.2815355469 delta = 3.44971e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000176499
  iter    13 energy =  -38.2815355483 delta = 1.61801e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000176754
  iter    14 energy =  -38.2815355486 delta = 7.96014e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000176833
  iter    15 energy =  -38.2815355486 delta = 3.94493e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000176833
  iter    16 energy =  -38.2815355487 delta = 1.86268e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000176830
  iter    17 energy =  -38.2815355487 delta = 8.96037e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000176829
  iter    18 energy =  -38.2815355487 delta = 4.32398e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000176827
  iter    19 energy =  -38.2815355487 delta = 2.11829e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000176825
  iter    20 energy =  -38.2815355487 delta = 1.03590e-08

  exact = 2.000000
        = 2.002757

  total scf energy =  -38.2815355487

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 16
    ncell = 241865
    ave nsh/cell = 1.90005
    max nsh/cell = 16
  Total integration points = 46071
  Integrated electron density error = 0.000000176697
  Total Gradient:
       1   C  -0.0000000000  -0.0000000000  -0.0356188257
       2   H  -0.0000000000  -0.0253433621   0.0178094129
       3   H   0.0000000000   0.0253433621   0.0178094129

  Value of the MolecularEnergy:  -38.2815355487


  Gradient of the MolecularEnergy:
      1    0.0204148275
      2   -0.0602244900

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.103892e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.103892e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8600000000     0.6000000000]
           3     H [   -0.0000000000    -0.8600000000     0.6000000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10887    1    2         C-H
        STRE       s2     1.10887    1    3         C-H
      Bends:
        BEND       b1   101.71203    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.215946  3.300911  2.911449  0.003586
        2    H    0.107973  0.891132  0.000895
        3    H    0.107973  0.891132  0.000895

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         20.60 22.11
  NAO:                         0.04  0.04
  calc:                       20.30 21.79
    compute gradient:          4.09  4.52
      nuc rep:                 0.00  0.00
      one electron gradient:   0.04  0.04
      overlap gradient:        0.01  0.01
      two electron gradient:   4.04  4.47
        grad:                  4.03  4.47
          integrate:           2.56  2.97
          two-body:            0.28  0.31
    vector:                   16.21 17.28
      density:                 0.03  0.02
      evals:                   0.03  0.05
      extrap:                  0.06  0.06
      fock:                   14.87 15.94
        integrate:            13.64 14.65
        start thread:          0.38  0.40
        stop thread:           0.00  0.02
  input:                       0.26  0.27
    vector:                    0.09  0.10
      density:                 0.01  0.01
      evals:                   0.00  0.01
      extrap:                  0.02  0.02
      fock:                    0.05  0.06
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 14:11:50 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2hfs6311ppgssc2vt0gs.qci0000644001335200001440000000141310250460751024733 0ustar  cljanssuserstest_basis:
6-311++G**
method:
hfs
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0001
fzv:

fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
yes
test_gradient:
yes yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
gramschmidt
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2hfs6311ppgssc2vt0sym.in0000644001335200001440000000312110250460751024762 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    orthog_method = symmetric
    lindep_tol = 0.0001
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2hfs6311ppgssc2vt0sym.out0000644001335200001440000002444410250460751025176 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:11:50 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0343091106

      iter     1 energy =  -38.1792911553 delta = 5.65162e-01
      iter     2 energy =  -38.3995944200 delta = 1.25321e-01
      iter     3 energy =  -38.4175548951 delta = 4.29817e-02
      iter     4 energy =  -38.4203411897 delta = 1.79145e-02
      iter     5 energy =  -38.4205694338 delta = 4.21252e-03
      iter     6 energy =  -38.4205972150 delta = 1.20101e-03
      iter     7 energy =  -38.4205989104 delta = 2.82164e-04
      iter     8 energy =  -38.4205989882 delta = 6.47668e-05
      iter     9 energy =  -38.4205989925 delta = 1.36933e-05
      iter    10 energy =  -38.4205989941 delta = 5.99772e-06
      iter    11 energy =  -38.4205989946 delta = 3.65931e-06

      exact = 2.000000
            = 2.004953

      total scf energy =  -38.4205989946

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            17     2     6    11
        Maximum orthogonalization residual = 6.22505
        Minimum orthogonalization residual = 0.00429792
        The number of electrons in the projected density = 4.99772

      Projecting the guess density.

        The number of electrons in the guess density = 3
        The number of electrons in the projected density = 2.99912

  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = orthog_ch2hfs6311ppgssc2vt0sym
    restart_file  = orthog_ch2hfs6311ppgssc2vt0sym.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 16
    ncell = 241865
    ave nsh/cell = 1.90005
    max nsh/cell = 16
  nuclear repulsion energy =    6.0343091106

  Total integration points = 4049
  Integrated electron density error = -0.000018484802
  iter     1 energy =  -38.1836858494 delta = 6.01745e-02
  Total integration points = 4049
  Integrated electron density error = -0.000024360547
  iter     2 energy =  -38.2749001943 delta = 1.62959e-02
  Total integration points = 11317
  Integrated electron density error = -0.000002196806
  iter     3 energy =  -38.2803130618 delta = 3.94747e-03
  Total integration points = 11317
  Integrated electron density error = -0.000003096304
  iter     4 energy =  -38.2812560059 delta = 1.29291e-03
  Total integration points = 24639
  Integrated electron density error = 0.000002017428
  iter     5 energy =  -38.2814726480 delta = 6.48042e-04
  Total integration points = 24639
  Integrated electron density error = 0.000002243443
  iter     6 energy =  -38.2815205830 delta = 2.77944e-04
  Total integration points = 24639
  Integrated electron density error = 0.000002387807
  iter     7 energy =  -38.2815322225 delta = 1.32584e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000175220
  iter     8 energy =  -38.2815349072 delta = 6.63047e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000176108
  iter     9 energy =  -38.2815354128 delta = 3.05767e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000175967
  iter    10 energy =  -38.2815355189 delta = 1.40713e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000176457
  iter    11 energy =  -38.2815355415 delta = 6.86238e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000176287
  iter    12 energy =  -38.2815355470 delta = 3.42835e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000176499
  iter    13 energy =  -38.2815355483 delta = 1.63141e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000176754
  iter    14 energy =  -38.2815355486 delta = 7.92474e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000176833
  iter    15 energy =  -38.2815355487 delta = 3.90626e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000176834
  iter    16 energy =  -38.2815355487 delta = 1.89162e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000176830
  iter    17 energy =  -38.2815355487 delta = 8.89062e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000176828
  iter    18 energy =  -38.2815355487 delta = 4.26910e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000176826
  iter    19 energy =  -38.2815355487 delta = 2.07395e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000176825
  iter    20 energy =  -38.2815355487 delta = 1.05436e-08

  exact = 2.000000
        = 2.002757

  total scf energy =  -38.2815355487

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 16
    ncell = 241865
    ave nsh/cell = 1.90005
    max nsh/cell = 16
  Total integration points = 46071
  Integrated electron density error = 0.000000176697
  Total Gradient:
       1   C  -0.0000000000  -0.0000000000  -0.0356188316
       2   H  -0.0000000000  -0.0253433596   0.0178094158
       3   H   0.0000000000   0.0253433596   0.0178094158

  Value of the MolecularEnergy:  -38.2815355487


  Gradient of the MolecularEnergy:
      1    0.0204148329
      2   -0.0602244886

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.211873e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.211873e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8600000000     0.6000000000]
           3     H [   -0.0000000000    -0.8600000000     0.6000000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10887    1    2         C-H
        STRE       s2     1.10887    1    3         C-H
      Bends:
        BEND       b1   101.71203    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.215946  3.300911  2.911449  0.003586
        2    H    0.107973  0.891132  0.000895
        3    H    0.107973  0.891132  0.000895

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         20.78 22.13
  NAO:                         0.05  0.04
  calc:                       20.47 21.81
    compute gradient:          4.13  4.56
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.04
      overlap gradient:        0.02  0.01
      two electron gradient:   4.08  4.51
        grad:                  4.08  4.51
          integrate:           2.58  2.99
          two-body:            0.28  0.31
    vector:                   16.34 17.25
      density:                 0.00  0.02
      evals:                   0.11  0.05
      extrap:                  0.03  0.06
      fock:                   14.99 15.91
        integrate:            13.77 14.62
        start thread:          0.41  0.40
        stop thread:           0.00  0.02
  input:                       0.26  0.27
    vector:                    0.10  0.10
      density:                 0.01  0.01
      evals:                   0.01  0.01
      extrap:                  0.02  0.02
      fock:                    0.05  0.06
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 14:12:12 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2hfs6311ppgssc2vt0sym.qci0000644001335200001440000000141110250460751025130 0ustar  cljanssuserstest_basis:
6-311++G**
method:
hfs
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0001
fzv:

fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
yes
test_gradient:
yes yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
symmetric
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2hfs6311ppgssc2vt1can.in0000644001335200001440000000312110250460751024714 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    orthog_method = canonical
    lindep_tol = 0.0500
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2hfs6311ppgssc2vt1can.out0000644001335200001440000002460010250460751025122 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:12:12 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0343091106

      iter     1 energy =  -38.1792911553 delta = 5.65162e-01
      iter     2 energy =  -38.3995944200 delta = 1.25321e-01
      iter     3 energy =  -38.4175548951 delta = 4.29817e-02
      iter     4 energy =  -38.4203411897 delta = 1.79145e-02
      iter     5 energy =  -38.4205694338 delta = 4.21252e-03
      iter     6 energy =  -38.4205972150 delta = 1.20101e-03
      iter     7 energy =  -38.4205989104 delta = 2.82164e-04
      iter     8 energy =  -38.4205989882 delta = 6.47668e-05
      iter     9 energy =  -38.4205989925 delta = 1.36933e-05
      iter    10 energy =  -38.4205989941 delta = 5.99772e-06
      iter    11 energy =  -38.4205989946 delta = 3.65931e-06

      exact = 2.000000
            = 2.004953

      total scf energy =  -38.4205989946

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using canonical orthogonalization.
        n(SO):            17     2     6    11
        n(orthog SO):     11     2     5     6
        WARNING: 12 basis functions discarded.
        Maximum orthogonalization residual = 6.22505
        Minimum orthogonalization residual = 0.324953
        The number of electrons in the projected density = 4.97875

      Projecting the guess density.

        The number of electrons in the guess density = 3
        The number of electrons in the projected density = 2.99095

  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = orthog_ch2hfs6311ppgssc2vt1can
    restart_file  = orthog_ch2hfs6311ppgssc2vt1can.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 16
    ncell = 241865
    ave nsh/cell = 1.90005
    max nsh/cell = 16
  nuclear repulsion energy =    6.0343091106

  Total integration points = 4049
  Integrated electron density error = -0.000027930401
  iter     1 energy =  -38.1267066685 delta = 5.39543e-02
  Total integration points = 11317
  Integrated electron density error = -0.000000872016
  iter     2 energy =  -38.1886330053 delta = 8.39412e-03
  Total integration points = 11317
  Integrated electron density error = -0.000001735032
  iter     3 energy =  -38.1934203281 delta = 2.25920e-03
  Total integration points = 24639
  Integrated electron density error = 0.000002418743
  iter     4 energy =  -38.1941615547 delta = 9.49805e-04
  Total integration points = 24639
  Integrated electron density error = 0.000002788872
  iter     5 energy =  -38.1943046645 delta = 3.54553e-04
  Total integration points = 24639
  Integrated electron density error = 0.000002982762
  iter     6 energy =  -38.1943283745 delta = 1.50789e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000222237
  iter     7 energy =  -38.1943331978 delta = 6.77382e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000226781
  iter     8 energy =  -38.1943340919 delta = 3.05560e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000230030
  iter     9 energy =  -38.1943343219 delta = 1.32855e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000231134
  iter    10 energy =  -38.1943343450 delta = 5.68819e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000232060
  iter    11 energy =  -38.1943088987 delta = 2.58738e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000232509
  iter    12 energy =  -38.1943088932 delta = 1.20192e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000232722
  iter    13 energy =  -38.1943088935 delta = 4.43456e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000232763
  iter    14 energy =  -38.1943088932 delta = 1.96397e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000232796
  iter    15 energy =  -38.1943088932 delta = 1.28435e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000232685
  iter    16 energy =  -38.1943088927 delta = 8.23858e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000232778
  iter    17 energy =  -38.1943088923 delta = 2.55108e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000232828
  iter    18 energy =  -38.1943088921 delta = 9.59941e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000232842
  iter    19 energy =  -38.1943088920 delta = 4.10631e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000232844
  iter    20 energy =  -38.1943088920 delta = 1.84126e-08

  exact = 2.000000
        = 2.002463

  total scf energy =  -38.1943088920

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 16
    ncell = 241865
    ave nsh/cell = 1.90005
    max nsh/cell = 16
  Total integration points = 46071
  Integrated electron density error = 0.000000221385
  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0744785321
       2   H  -0.0000000000  -0.0010989654   0.0372392661
       3   H   0.0000000000   0.0010989654   0.0372392661

  Value of the MolecularEnergy:  -38.1943088920


  Gradient of the MolecularEnergy:
      1    0.0584094665
      2   -0.0381527837

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 8.459305e-09 (1.000000e-08) (computed)
      gradient_accuracy = 8.459305e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8600000000     0.6000000000]
           3     H [   -0.0000000000    -0.8600000000     0.6000000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10887    1    2         C-H
        STRE       s2     1.10887    1    3         C-H
      Bends:
        BEND       b1   101.71203    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.209813  3.208270  2.997583  0.003960
        2    H    0.104906  0.891990  0.003103
        3    H    0.104906  0.891990  0.003103

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         21.70 23.02
  NAO:                         0.04  0.04
  calc:                       21.38 22.71
    compute gradient:          4.07  4.53
      nuc rep:                 0.00  0.00
      one electron gradient:   0.04  0.04
      overlap gradient:        0.01  0.01
      two electron gradient:   4.02  4.48
        grad:                  4.02  4.48
          integrate:           2.57  2.99
          two-body:            0.27  0.31
    vector:                   17.31 18.17
      density:                 0.02  0.01
      evals:                   0.02  0.03
      extrap:                  0.08  0.06
      fock:                   15.95 16.83
        integrate:            14.69 15.54
        start thread:          0.41  0.40
        stop thread:           0.00  0.02
  input:                       0.27  0.27
    vector:                    0.11  0.10
      density:                 0.01  0.01
      evals:                   0.01  0.01
      extrap:                  0.02  0.02
      fock:                    0.07  0.06
        start thread:          0.01  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 14:12:35 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2hfs6311ppgssc2vt1can.qci0000644001335200001440000000141110250460751025062 0ustar  cljanssuserstest_basis:
6-311++G**
method:
hfs
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0500
fzv:

fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
yes
test_gradient:
yes yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
canonical
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2hfs6311ppgssc2vt1gs.in0000644001335200001440000000312310250460751024566 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    orthog_method = gramschmidt
    lindep_tol = 0.0500
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2hfs6311ppgssc2vt1gs.out0000644001335200001440000002457210250460751025002 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:12:35 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0343091106

      iter     1 energy =  -38.1792911553 delta = 5.65162e-01
      iter     2 energy =  -38.3995944200 delta = 1.25321e-01
      iter     3 energy =  -38.4175548951 delta = 4.29817e-02
      iter     4 energy =  -38.4203411897 delta = 1.79145e-02
      iter     5 energy =  -38.4205694338 delta = 4.21252e-03
      iter     6 energy =  -38.4205972150 delta = 1.20101e-03
      iter     7 energy =  -38.4205989104 delta = 2.82164e-04
      iter     8 energy =  -38.4205989882 delta = 6.47668e-05
      iter     9 energy =  -38.4205989925 delta = 1.36933e-05
      iter    10 energy =  -38.4205989941 delta = 5.99772e-06
      iter    11 energy =  -38.4205989946 delta = 3.65931e-06

      exact = 2.000000
            = 2.004953

      total scf energy =  -38.4205989946

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using Gram-Schmidt orthogonalization.
        n(SO):            17     2     6    11
        n(orthog SO):     15     2     6     9
        WARNING: 4 basis functions discarded.
        Maximum orthogonalization residual = 1
        Minimum orthogonalization residual = 0.099075
        The number of electrons in the projected density = 4.99686

      Projecting the guess density.

        The number of electrons in the guess density = 3
        The number of electrons in the projected density = 2.99822

  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = orthog_ch2hfs6311ppgssc2vt1gs
    restart_file  = orthog_ch2hfs6311ppgssc2vt1gs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 16
    ncell = 241865
    ave nsh/cell = 1.90005
    max nsh/cell = 16
  nuclear repulsion energy =    6.0343091106

  Total integration points = 4049
  Integrated electron density error = -0.000018832504
  iter     1 energy =  -38.1833164984 delta = 6.02154e-02
  Total integration points = 4049
  Integrated electron density error = -0.000025219323
  iter     2 energy =  -38.2727481475 delta = 1.56501e-02
  Total integration points = 11317
  Integrated electron density error = -0.000002440385
  iter     3 energy =  -38.2783157883 delta = 3.59905e-03
  Total integration points = 11317
  Integrated electron density error = -0.000003364586
  iter     4 energy =  -38.2792318571 delta = 1.05337e-03
  Total integration points = 24639
  Integrated electron density error = 0.000002427289
  iter     5 energy =  -38.2794425852 delta = 5.99966e-04
  Total integration points = 24639
  Integrated electron density error = 0.000002671789
  iter     6 energy =  -38.2794923246 delta = 2.68056e-04
  Total integration points = 24639
  Integrated electron density error = 0.000002799727
  iter     7 energy =  -38.2795032747 delta = 1.17199e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000178380
  iter     8 energy =  -38.2795060783 delta = 6.74030e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000181618
  iter     9 energy =  -38.2795065804 delta = 3.04345e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000183309
  iter    10 energy =  -38.2795066928 delta = 1.39232e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000184082
  iter    11 energy =  -38.2795056890 delta = 6.86250e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000184472
  iter    12 energy =  -38.2795056955 delta = 3.33067e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000184653
  iter    13 energy =  -38.2795056974 delta = 1.87584e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000184752
  iter    14 energy =  -38.2795056981 delta = 8.72628e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000184796
  iter    15 energy =  -38.2795056986 delta = 6.27877e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000184802
  iter    16 energy =  -38.2795056991 delta = 1.14911e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000184852
  iter    17 energy =  -38.2795056992 delta = 2.50831e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000184864
  iter    18 energy =  -38.2795056992 delta = 6.92356e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000184868
  iter    19 energy =  -38.2795056992 delta = 3.07035e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000184869
  iter    20 energy =  -38.2795056992 delta = 1.56883e-08

  exact = 2.000000
        = 2.002640

  total scf energy =  -38.2795056992

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 16
    ncell = 241865
    ave nsh/cell = 1.90005
    max nsh/cell = 16
  Total integration points = 46071
  Integrated electron density error = 0.000000182605
  Total Gradient:
       1   C  -0.0000000000  -0.0000000000  -0.0392678178
       2   H  -0.0000000000  -0.0245618790   0.0196339089
       3   H   0.0000000000   0.0245618790   0.0196339089

  Value of the MolecularEnergy:  -38.2795056992


  Gradient of the MolecularEnergy:
      1    0.0235296136
      2   -0.0606808263

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 7.547146e-09 (1.000000e-08) (computed)
      gradient_accuracy = 7.547146e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8600000000     0.6000000000]
           3     H [   -0.0000000000    -0.8600000000     0.6000000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10887    1    2         C-H
        STRE       s2     1.10887    1    3         C-H
      Bends:
        BEND       b1   101.71203    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.239194  3.301928  2.933372  0.003894
        2    H    0.119597  0.879614  0.000789
        3    H    0.119597  0.879614  0.000789

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         18.80 19.83
  NAO:                         0.04  0.04
  calc:                       18.48 19.51
    compute gradient:          3.68  4.05
      nuc rep:                 0.00  0.00
      one electron gradient:   0.04  0.04
      overlap gradient:        0.01  0.01
      two electron gradient:   3.63  4.00
        grad:                  3.63  4.00
          integrate:           2.18  2.51
          two-body:            0.26  0.31
    vector:                   14.80 15.46
      density:                 0.00  0.02
      evals:                   0.03  0.04
      extrap:                  0.09  0.06
      fock:                   13.41 14.10
        integrate:            12.12 12.82
        start thread:          0.42  0.39
        stop thread:           0.02  0.02
  input:                       0.28  0.27
    vector:                    0.11  0.10
      density:                 0.03  0.01
      evals:                   0.00  0.01
      extrap:                  0.02  0.02
      fock:                    0.05  0.06
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 14:12:55 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2hfs6311ppgssc2vt1gs.qci0000644001335200001440000000141310250460751024734 0ustar  cljanssuserstest_basis:
6-311++G**
method:
hfs
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0500
fzv:

fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
yes
test_gradient:
yes yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
gramschmidt
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2hfs6311ppgssc2vt1sym.in0000644001335200001440000000312110250460751024763 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    orthog_method = symmetric
    lindep_tol = 0.0500
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2hfs6311ppgssc2vt1sym.out0000644001335200001440000002455610250460751025203 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:12:55 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0343091106

      iter     1 energy =  -38.1792911553 delta = 5.65162e-01
      iter     2 energy =  -38.3995944200 delta = 1.25321e-01
      iter     3 energy =  -38.4175548951 delta = 4.29817e-02
      iter     4 energy =  -38.4203411897 delta = 1.79145e-02
      iter     5 energy =  -38.4205694338 delta = 4.21252e-03
      iter     6 energy =  -38.4205972150 delta = 1.20101e-03
      iter     7 energy =  -38.4205989104 delta = 2.82164e-04
      iter     8 energy =  -38.4205989882 delta = 6.47668e-05
      iter     9 energy =  -38.4205989925 delta = 1.36933e-05
      iter    10 energy =  -38.4205989941 delta = 5.99772e-06
      iter    11 energy =  -38.4205989946 delta = 3.65931e-06

      exact = 2.000000
            = 2.004953

      total scf energy =  -38.4205989946

      Projecting the guess density.

        The number of electrons in the guess density = 5
        WARNING: 12 basis functions ignored in symmetric orthogonalization.
        Using symmetric orthogonalization.
        n(SO):            17     2     6    11
        Maximum orthogonalization residual = 6.22505
        Minimum orthogonalization residual = 0.324953
        The number of electrons in the projected density = 4.97875

      Projecting the guess density.

        The number of electrons in the guess density = 3
        The number of electrons in the projected density = 2.99095

  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = orthog_ch2hfs6311ppgssc2vt1sym
    restart_file  = orthog_ch2hfs6311ppgssc2vt1sym.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 16
    ncell = 241865
    ave nsh/cell = 1.90005
    max nsh/cell = 16
  nuclear repulsion energy =    6.0343091106

  Total integration points = 4049
  Integrated electron density error = -0.000027930401
  iter     1 energy =  -38.1267066685 delta = 5.39543e-02
  Total integration points = 11317
  Integrated electron density error = -0.000000872016
  iter     2 energy =  -38.1886330053 delta = 8.39412e-03
  Total integration points = 11317
  Integrated electron density error = -0.000001735032
  iter     3 energy =  -38.1934203281 delta = 2.25920e-03
  Total integration points = 24639
  Integrated electron density error = 0.000002418743
  iter     4 energy =  -38.1941615547 delta = 9.49805e-04
  Total integration points = 24639
  Integrated electron density error = 0.000002788872
  iter     5 energy =  -38.1943046645 delta = 3.54553e-04
  Total integration points = 24639
  Integrated electron density error = 0.000002982762
  iter     6 energy =  -38.1943283745 delta = 1.50789e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000222237
  iter     7 energy =  -38.1943331978 delta = 6.77382e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000226781
  iter     8 energy =  -38.1943340919 delta = 3.05560e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000230030
  iter     9 energy =  -38.1943343219 delta = 1.32855e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000231134
  iter    10 energy =  -38.1943343450 delta = 5.68819e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000232060
  iter    11 energy =  -38.1943088987 delta = 2.58738e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000232509
  iter    12 energy =  -38.1943088932 delta = 1.20192e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000232722
  iter    13 energy =  -38.1943088935 delta = 4.43456e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000232763
  iter    14 energy =  -38.1943088932 delta = 1.96397e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000232796
  iter    15 energy =  -38.1943088932 delta = 1.28435e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000232685
  iter    16 energy =  -38.1943088927 delta = 8.23858e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000232778
  iter    17 energy =  -38.1943088923 delta = 2.55108e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000232828
  iter    18 energy =  -38.1943088921 delta = 9.59941e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000232842
  iter    19 energy =  -38.1943088920 delta = 4.10631e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000232844
  iter    20 energy =  -38.1943088920 delta = 1.84126e-08

  exact = 2.000000
        = 2.002463

  total scf energy =  -38.1943088920

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 16
    ncell = 241865
    ave nsh/cell = 1.90005
    max nsh/cell = 16
  Total integration points = 46071
  Integrated electron density error = 0.000000221385
  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0744785321
       2   H  -0.0000000000  -0.0010989654   0.0372392661
       3   H   0.0000000000   0.0010989654   0.0372392661

  Value of the MolecularEnergy:  -38.1943088920


  Gradient of the MolecularEnergy:
      1    0.0584094665
      2   -0.0381527837

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 8.459306e-09 (1.000000e-08) (computed)
      gradient_accuracy = 8.459306e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8600000000     0.6000000000]
           3     H [   -0.0000000000    -0.8600000000     0.6000000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10887    1    2         C-H
        STRE       s2     1.10887    1    3         C-H
      Bends:
        BEND       b1   101.71203    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.209813  3.208270  2.997583  0.003960
        2    H    0.104906  0.891990  0.003103
        3    H    0.104906  0.891990  0.003103

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         21.57 23.02
  NAO:                         0.05  0.04
  calc:                       21.26 22.70
    compute gradient:          4.11  4.56
      nuc rep:                 0.00  0.00
      one electron gradient:   0.04  0.04
      overlap gradient:        0.01  0.01
      two electron gradient:   4.06  4.51
        grad:                  4.06  4.51
          integrate:           2.56  2.98
          two-body:            0.28  0.31
    vector:                   17.15 18.14
      density:                 0.02  0.02
      evals:                   0.07  0.04
      extrap:                  0.05  0.07
      fock:                   15.80 16.81
        integrate:            14.56 15.52
        start thread:          0.39  0.40
        stop thread:           0.00  0.02
  input:                       0.26  0.27
    vector:                    0.08  0.10
      density:                 0.01  0.01
      evals:                   0.00  0.01
      extrap:                  0.02  0.02
      fock:                    0.05  0.06
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 14:13:18 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2hfs6311ppgssc2vt1sym.qci0000644001335200001440000000141110250460751025131 0ustar  cljanssuserstest_basis:
6-311++G**
method:
hfs
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0500
fzv:

fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
yes
test_gradient:
yes yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
symmetric
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2scf6311ppgssc2vt0can.in0000644001335200001440000000305010250460751024707 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    orthog_method = canonical
    lindep_tol = 0.0001
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2scf6311ppgssc2vt0can.out0000644001335200001440000001630310250460751025115 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:13:18 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0343091106

      iter     1 energy =  -38.1792911553 delta = 5.65162e-01
      iter     2 energy =  -38.4078199022 delta = 1.46736e-01
      iter     3 energy =  -38.4163894310 delta = 3.57511e-02
      iter     4 energy =  -38.4171436680 delta = 1.02895e-02
      iter     5 energy =  -38.4172227781 delta = 4.43592e-03
      iter     6 energy =  -38.4172297331 delta = 6.77638e-04
      iter     7 energy =  -38.4172305911 delta = 2.36563e-04
      iter     8 energy =  -38.4172306068 delta = 4.55043e-05
      iter     9 energy =  -38.4172306082 delta = 1.17598e-05
      iter    10 energy =  -38.4172306083 delta = 3.31045e-06

      HOMO is     1  B1 =   0.003456
      LUMO is     2  B2 =   0.699599

      total scf energy =  -38.4172306083

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using canonical orthogonalization.
        n(SO):            17     2     6    11
        Maximum orthogonalization residual = 6.22505
        Minimum orthogonalization residual = 0.00429792
        The number of electrons in the projected density = 7.99685

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = orthog_ch2scf6311ppgssc2vt0can
    restart_file  = orthog_ch2scf6311ppgssc2vt0can.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    6.0343091106

  iter     1 energy =  -38.8398822700 delta = 6.04468e-02
  iter     2 energy =  -38.9066718860 delta = 1.37403e-02
  iter     3 energy =  -38.9116810426 delta = 2.87260e-03
  iter     4 energy =  -38.9123295344 delta = 9.20194e-04
  iter     5 energy =  -38.9124918499 delta = 5.53707e-04
  iter     6 energy =  -38.9125063157 delta = 2.09056e-04
  iter     7 energy =  -38.9125071355 delta = 7.05150e-05
  iter     8 energy =  -38.9125071952 delta = 2.51840e-05
  iter     9 energy =  -38.9125072059 delta = 6.97317e-06
  iter    10 energy =  -38.9125072071 delta = 3.40597e-06
  iter    11 energy =  -38.9125072074 delta = 1.17635e-06
  iter    12 energy =  -38.9125072075 delta = 6.35537e-07
  iter    13 energy =  -38.9125072075 delta = 2.25244e-07
  iter    14 energy =  -38.9125072075 delta = 6.03063e-08
  iter    15 energy =  -38.9125072075 delta = 3.13348e-08

  HOMO is     1  B1 =  -0.110722
  LUMO is     4  A1 =   0.046998

  total scf energy =  -38.9125072075

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0732911893
       2   H  -0.0000000000  -0.0081867386   0.0366455946
       3   H  -0.0000000000   0.0081867386   0.0366455946

  Value of the MolecularEnergy:  -38.9125072075


  Gradient of the MolecularEnergy:
      1    0.0553255968
      2   -0.0495628379

  Function Parameters:
    value_accuracy    = 8.184632e-09 (1.000000e-08) (computed)
    gradient_accuracy = 8.184632e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 36
    nshell = 16
    nprim  = 27
    name = "6-311++G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    C   -0.139816  3.281385  2.852656  0.005775
      2    H    0.069908  0.928864  0.001228
      3    H    0.069908  0.928864  0.001228

  SCF Parameters:
    maxiter = 100
    density_reset_frequency = 10
    level_shift = 0.250000

  HSOSSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    nsocc = 2
    docc = [ 2 0 0 1 ]
    socc = [ 1 0 1 0 ]

                               CPU Wall
mpqc:                         1.35 1.42
  NAO:                        0.04 0.04
  calc:                       1.06 1.13
    compute gradient:         0.33 0.36
      nuc rep:                0.00 0.00
      one electron gradient:  0.04 0.04
      overlap gradient:       0.01 0.01
      two electron gradient:  0.28 0.31
    vector:                   0.73 0.77
      density:                0.00 0.01
      evals:                  0.00 0.03
      extrap:                 0.08 0.04
      fock:                   0.62 0.67
        start thread:         0.28 0.31
        stop thread:          0.00 0.02
  input:                      0.25 0.24
    vector:                   0.09 0.09
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.06 0.05
        start thread:         0.01 0.00
        stop thread:          0.00 0.00

  End Time: Sat Apr  6 14:13:19 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2scf6311ppgssc2vt0can.qci0000644001335200001440000000141110250460751025054 0ustar  cljanssuserstest_basis:
6-311++G**
method:
scf
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0001
fzv:

fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
yes
test_gradient:
yes yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
canonical
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2scf6311ppgssc2vt0gs.in0000644001335200001440000000305210250460751024561 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    orthog_method = gramschmidt
    lindep_tol = 0.0001
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2scf6311ppgssc2vt0gs.out0000644001335200001440000001627510250460751024775 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:13:19 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0343091106

      iter     1 energy =  -38.1792911553 delta = 5.65162e-01
      iter     2 energy =  -38.4078199022 delta = 1.46736e-01
      iter     3 energy =  -38.4163894310 delta = 3.57511e-02
      iter     4 energy =  -38.4171436680 delta = 1.02895e-02
      iter     5 energy =  -38.4172227781 delta = 4.43592e-03
      iter     6 energy =  -38.4172297331 delta = 6.77638e-04
      iter     7 energy =  -38.4172305911 delta = 2.36563e-04
      iter     8 energy =  -38.4172306068 delta = 4.55043e-05
      iter     9 energy =  -38.4172306082 delta = 1.17598e-05
      iter    10 energy =  -38.4172306083 delta = 3.31045e-06

      HOMO is     1  B1 =   0.003456
      LUMO is     2  B2 =   0.699599

      total scf energy =  -38.4172306083

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using Gram-Schmidt orthogonalization.
        n(SO):            17     2     6    11
        Maximum orthogonalization residual = 1
        Minimum orthogonalization residual = 0.0112726
        The number of electrons in the projected density = 7.99685

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = orthog_ch2scf6311ppgssc2vt0gs
    restart_file  = orthog_ch2scf6311ppgssc2vt0gs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    6.0343091106

  iter     1 energy =  -38.8398822770 delta = 6.04468e-02
  iter     2 energy =  -38.9066718743 delta = 1.37402e-02
  iter     3 energy =  -38.9116810442 delta = 2.87261e-03
  iter     4 energy =  -38.9123295349 delta = 9.20192e-04
  iter     5 energy =  -38.9124918493 delta = 5.53702e-04
  iter     6 energy =  -38.9125063156 delta = 2.09058e-04
  iter     7 energy =  -38.9125071355 delta = 7.05150e-05
  iter     8 energy =  -38.9125071952 delta = 2.51847e-05
  iter     9 energy =  -38.9125072059 delta = 6.97299e-06
  iter    10 energy =  -38.9125072071 delta = 3.40598e-06
  iter    11 energy =  -38.9125072074 delta = 1.17628e-06
  iter    12 energy =  -38.9125072075 delta = 6.35567e-07
  iter    13 energy =  -38.9125072075 delta = 2.25266e-07
  iter    14 energy =  -38.9125072075 delta = 6.03197e-08
  iter    15 energy =  -38.9125072075 delta = 3.13544e-08

  HOMO is     1  B1 =  -0.110722
  LUMO is     4  A1 =   0.046998

  total scf energy =  -38.9125072075

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0732911893
       2   H  -0.0000000000  -0.0081867386   0.0366455946
       3   H  -0.0000000000   0.0081867386   0.0366455946

  Value of the MolecularEnergy:  -38.9125072075


  Gradient of the MolecularEnergy:
      1    0.0553255969
      2   -0.0495628379

  Function Parameters:
    value_accuracy    = 8.180351e-09 (1.000000e-08) (computed)
    gradient_accuracy = 8.180351e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 36
    nshell = 16
    nprim  = 27
    name = "6-311++G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    C   -0.139816  3.281385  2.852656  0.005775
      2    H    0.069908  0.928864  0.001228
      3    H    0.069908  0.928864  0.001228

  SCF Parameters:
    maxiter = 100
    density_reset_frequency = 10
    level_shift = 0.250000

  HSOSSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    nsocc = 2
    docc = [ 2 0 0 1 ]
    socc = [ 1 0 1 0 ]

                               CPU Wall
mpqc:                         1.31 1.42
  NAO:                        0.04 0.04
  calc:                       1.02 1.13
    compute gradient:         0.32 0.36
      nuc rep:                0.00 0.00
      one electron gradient:  0.04 0.04
      overlap gradient:       0.01 0.01
      two electron gradient:  0.27 0.30
    vector:                   0.70 0.77
      density:                0.00 0.01
      evals:                  0.00 0.03
      extrap:                 0.07 0.04
      fock:                   0.60 0.67
        start thread:         0.28 0.31
        stop thread:          0.00 0.02
  input:                      0.25 0.25
    vector:                   0.09 0.09
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.06 0.05
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sat Apr  6 14:13:21 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2scf6311ppgssc2vt0gs.qci0000644001335200001440000000141310250460751024726 0ustar  cljanssuserstest_basis:
6-311++G**
method:
scf
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0001
fzv:

fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
yes
test_gradient:
yes yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
gramschmidt
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2scf6311ppgssc2vt0sym.in0000644001335200001440000000305010250460751024756 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    orthog_method = symmetric
    lindep_tol = 0.0001
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2scf6311ppgssc2vt0sym.out0000644001335200001440000001630310250460751025164 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:13:21 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0343091106

      iter     1 energy =  -38.1792911553 delta = 5.65162e-01
      iter     2 energy =  -38.4078199022 delta = 1.46736e-01
      iter     3 energy =  -38.4163894310 delta = 3.57511e-02
      iter     4 energy =  -38.4171436680 delta = 1.02895e-02
      iter     5 energy =  -38.4172227781 delta = 4.43592e-03
      iter     6 energy =  -38.4172297331 delta = 6.77638e-04
      iter     7 energy =  -38.4172305911 delta = 2.36563e-04
      iter     8 energy =  -38.4172306068 delta = 4.55043e-05
      iter     9 energy =  -38.4172306082 delta = 1.17598e-05
      iter    10 energy =  -38.4172306083 delta = 3.31045e-06

      HOMO is     1  B1 =   0.003456
      LUMO is     2  B2 =   0.699599

      total scf energy =  -38.4172306083

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(SO):            17     2     6    11
        Maximum orthogonalization residual = 6.22505
        Minimum orthogonalization residual = 0.00429792
        The number of electrons in the projected density = 7.99685

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = orthog_ch2scf6311ppgssc2vt0sym
    restart_file  = orthog_ch2scf6311ppgssc2vt0sym.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    6.0343091106

  iter     1 energy =  -38.8398822700 delta = 6.04468e-02
  iter     2 energy =  -38.9066718860 delta = 1.37403e-02
  iter     3 energy =  -38.9116810426 delta = 2.87260e-03
  iter     4 energy =  -38.9123295344 delta = 9.20194e-04
  iter     5 energy =  -38.9124918499 delta = 5.53707e-04
  iter     6 energy =  -38.9125063157 delta = 2.09056e-04
  iter     7 energy =  -38.9125071355 delta = 7.05150e-05
  iter     8 energy =  -38.9125071952 delta = 2.51840e-05
  iter     9 energy =  -38.9125072059 delta = 6.97317e-06
  iter    10 energy =  -38.9125072071 delta = 3.40597e-06
  iter    11 energy =  -38.9125072074 delta = 1.17635e-06
  iter    12 energy =  -38.9125072075 delta = 6.35537e-07
  iter    13 energy =  -38.9125072075 delta = 2.25244e-07
  iter    14 energy =  -38.9125072075 delta = 6.03063e-08
  iter    15 energy =  -38.9125072075 delta = 3.13348e-08

  HOMO is     1  B1 =  -0.110722
  LUMO is     4  A1 =   0.046998

  total scf energy =  -38.9125072075

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0732911893
       2   H  -0.0000000000  -0.0081867386   0.0366455946
       3   H  -0.0000000000   0.0081867386   0.0366455946

  Value of the MolecularEnergy:  -38.9125072075


  Gradient of the MolecularEnergy:
      1    0.0553255968
      2   -0.0495628379

  Function Parameters:
    value_accuracy    = 8.184634e-09 (1.000000e-08) (computed)
    gradient_accuracy = 8.184634e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 36
    nshell = 16
    nprim  = 27
    name = "6-311++G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    C   -0.139816  3.281385  2.852656  0.005775
      2    H    0.069908  0.928864  0.001228
      3    H    0.069908  0.928864  0.001228

  SCF Parameters:
    maxiter = 100
    density_reset_frequency = 10
    level_shift = 0.250000

  HSOSSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    nsocc = 2
    docc = [ 2 0 0 1 ]
    socc = [ 1 0 1 0 ]

                               CPU Wall
mpqc:                         1.40 1.42
  NAO:                        0.04 0.04
  calc:                       1.12 1.13
    compute gradient:         0.32 0.36
      nuc rep:                0.00 0.00
      one electron gradient:  0.04 0.04
      overlap gradient:       0.01 0.01
      two electron gradient:  0.27 0.31
    vector:                   0.79 0.77
      density:                0.00 0.01
      evals:                  0.05 0.03
      extrap:                 0.02 0.04
      fock:                   0.69 0.67
        start thread:         0.34 0.31
        stop thread:          0.00 0.02
  input:                      0.24 0.25
    vector:                   0.09 0.09
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.06 0.05
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sat Apr  6 14:13:22 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2scf6311ppgssc2vt0sym.qci0000644001335200001440000000141110250460751025123 0ustar  cljanssuserstest_basis:
6-311++G**
method:
scf
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0001
fzv:

fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
yes
test_gradient:
yes yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
symmetric
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2scf6311ppgssc2vt1can.in0000644001335200001440000000305010250460751024710 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    orthog_method = canonical
    lindep_tol = 0.0500
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2scf6311ppgssc2vt1can.out0000644001335200001440000001625310250460751025122 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:13:22 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0343091106

      iter     1 energy =  -38.1792911553 delta = 5.65162e-01
      iter     2 energy =  -38.4078199022 delta = 1.46736e-01
      iter     3 energy =  -38.4163894310 delta = 3.57511e-02
      iter     4 energy =  -38.4171436680 delta = 1.02895e-02
      iter     5 energy =  -38.4172227781 delta = 4.43592e-03
      iter     6 energy =  -38.4172297331 delta = 6.77638e-04
      iter     7 energy =  -38.4172305911 delta = 2.36563e-04
      iter     8 energy =  -38.4172306068 delta = 4.55043e-05
      iter     9 energy =  -38.4172306082 delta = 1.17598e-05
      iter    10 energy =  -38.4172306083 delta = 3.31045e-06

      HOMO is     1  B1 =   0.003456
      LUMO is     2  B2 =   0.699599

      total scf energy =  -38.4172306083

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using canonical orthogonalization.
        n(SO):            17     2     6    11
        n(orthog SO):     11     2     5     6
        WARNING: 12 basis functions discarded.
        Maximum orthogonalization residual = 6.22505
        Minimum orthogonalization residual = 0.324953
        The number of electrons in the projected density = 7.96957

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = orthog_ch2scf6311ppgssc2vt1can
    restart_file  = orthog_ch2scf6311ppgssc2vt1can.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    6.0343091106

  iter     1 energy =  -38.7409371870 delta = 5.40488e-02
  iter     2 energy =  -38.7909104393 delta = 7.62952e-03
  iter     3 energy =  -38.7950663074 delta = 1.66284e-03
  iter     4 energy =  -38.7954882302 delta = 5.98436e-04
  iter     5 energy =  -38.7955261087 delta = 2.13149e-04
  iter     6 energy =  -38.7955273445 delta = 3.66655e-05
  iter     7 energy =  -38.7955274642 delta = 1.03546e-05
  iter     8 energy =  -38.7955274740 delta = 2.69715e-06
  iter     9 energy =  -38.7955274753 delta = 9.54387e-07
  iter    10 energy =  -38.7955274753 delta = 2.48648e-07
  iter    11 energy =  -38.7955274753 delta = 8.91209e-08
  iter    12 energy =  -38.7955274753 delta = 4.58670e-08
  iter    13 energy =  -38.7955274753 delta = 1.70783e-08

  HOMO is     1  B1 =  -0.121904
  LUMO is     4  A1 =   0.108669

  total scf energy =  -38.7955274753

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.1191240710
       2   H  -0.0000000000   0.0187802097   0.0595620355
       3   H  -0.0000000000  -0.0187802097   0.0595620355

  Value of the MolecularEnergy:  -38.7955274753


  Gradient of the MolecularEnergy:
      1    0.0996449473
      2   -0.0262841352

  Function Parameters:
    value_accuracy    = 2.811814e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.811814e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 36
    nshell = 16
    nprim  = 27
    name = "6-311++G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    C   -0.144126  3.191504  2.946709  0.005913
      2    H    0.072063  0.924263  0.003674
      3    H    0.072063  0.924263  0.003674

  SCF Parameters:
    maxiter = 100
    density_reset_frequency = 10
    level_shift = 0.250000

  HSOSSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    nsocc = 2
    docc = [ 2 0 0 1 ]
    socc = [ 1 0 1 0 ]

                               CPU Wall
mpqc:                         1.29 1.32
  NAO:                        0.04 0.04
  calc:                       1.00 1.03
    compute gradient:         0.33 0.36
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.04
      overlap gradient:       0.02 0.01
      two electron gradient:  0.28 0.31
    vector:                   0.67 0.67
      density:                0.00 0.01
      evals:                  0.03 0.02
      extrap:                 0.03 0.03
      fock:                   0.59 0.59
        start thread:         0.29 0.28
        stop thread:          0.00 0.02
  input:                      0.24 0.25
    vector:                   0.09 0.09
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.07 0.05
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sat Apr  6 14:13:24 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2scf6311ppgssc2vt1can.qci0000644001335200001440000000141110250460751025055 0ustar  cljanssuserstest_basis:
6-311++G**
method:
scf
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0500
fzv:

fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
yes
test_gradient:
yes yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
canonical
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2scf6311ppgssc2vt1gs.in0000644001335200001440000000305210250460751024562 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    orthog_method = gramschmidt
    lindep_tol = 0.0500
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2scf6311ppgssc2vt1gs.out0000644001335200001440000001652310250460751024772 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:13:24 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0343091106

      iter     1 energy =  -38.1792911553 delta = 5.65162e-01
      iter     2 energy =  -38.4078199022 delta = 1.46736e-01
      iter     3 energy =  -38.4163894310 delta = 3.57511e-02
      iter     4 energy =  -38.4171436680 delta = 1.02895e-02
      iter     5 energy =  -38.4172227781 delta = 4.43592e-03
      iter     6 energy =  -38.4172297331 delta = 6.77638e-04
      iter     7 energy =  -38.4172305911 delta = 2.36563e-04
      iter     8 energy =  -38.4172306068 delta = 4.55043e-05
      iter     9 energy =  -38.4172306082 delta = 1.17598e-05
      iter    10 energy =  -38.4172306083 delta = 3.31045e-06

      HOMO is     1  B1 =   0.003456
      LUMO is     2  B2 =   0.699599

      total scf energy =  -38.4172306083

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using Gram-Schmidt orthogonalization.
        n(SO):            17     2     6    11
        n(orthog SO):     15     2     6     9
        WARNING: 4 basis functions discarded.
        Maximum orthogonalization residual = 1
        Minimum orthogonalization residual = 0.099075
        The number of electrons in the projected density = 7.99508

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = orthog_ch2scf6311ppgssc2vt1gs
    restart_file  = orthog_ch2scf6311ppgssc2vt1gs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    6.0343091106

  iter     1 energy =  -38.8396852755 delta = 6.04486e-02
  iter     2 energy =  -38.9047809135 delta = 1.22524e-02
  iter     3 energy =  -38.9100036096 delta = 3.01342e-03
  iter     4 energy =  -38.9107000631 delta = 1.00368e-03
  iter     5 energy =  -38.9108513856 delta = 5.53078e-04
  iter     6 energy =  -38.9108635224 delta = 1.76285e-04
  iter     7 energy =  -38.9108640924 delta = 4.03978e-05
  iter     8 energy =  -38.9108641394 delta = 1.15517e-05
  iter     9 energy =  -38.9108641434 delta = 4.45898e-06
  iter    10 energy =  -38.9108641441 delta = 1.83746e-06
  iter    11 energy =  -38.9108641442 delta = 7.04321e-07
  iter    12 energy =  -38.9108641442 delta = 2.79947e-07
  iter    13 energy =  -38.9108641442 delta = 1.17988e-07
  iter    14 energy =  -38.9108641442 delta = 6.32883e-08
  iter    15 energy =  -38.9108641442 delta = 2.57268e-08
  iter    16 energy =  -38.9108641442 delta = 1.17685e-08

  HOMO is     1  B1 =  -0.108610
  LUMO is     4  A1 =   0.097413

  total scf energy =  -38.9108641442

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0764382274
       2   H  -0.0000000000  -0.0073226513   0.0382191137
       3   H  -0.0000000000   0.0073226513   0.0382191137

  Value of the MolecularEnergy:  -38.9108641442


  Gradient of the MolecularEnergy:
      1    0.0580695105
      2   -0.0496348470

  Function Parameters:
    value_accuracy    = 5.553751e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.553751e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 36
    nshell = 16
    nprim  = 27
    name = "6-311++G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    C   -0.158879  3.282159  2.870549  0.006171
      2    H    0.079440  0.919511  0.001049
      3    H    0.079440  0.919511  0.001049

  SCF Parameters:
    maxiter = 100
    density_reset_frequency = 10
    level_shift = 0.250000

  HSOSSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    nsocc = 2
    docc = [ 2 0 0 1 ]
    socc = [ 1 0 1 0 ]

                               CPU Wall
mpqc:                         1.43 1.45
  NAO:                        0.04 0.04
  calc:                       1.14 1.16
    compute gradient:         0.31 0.36
      nuc rep:                0.00 0.00
      one electron gradient:  0.04 0.04
      overlap gradient:       0.01 0.01
      two electron gradient:  0.26 0.31
    vector:                   0.83 0.80
      density:                0.02 0.01
      evals:                  0.04 0.02
      extrap:                 0.04 0.04
      fock:                   0.69 0.70
        start thread:         0.34 0.32
        stop thread:          0.00 0.01
  input:                      0.24 0.25
    vector:                   0.09 0.09
      density:                0.00 0.00
      evals:                  0.02 0.01
      extrap:                 0.01 0.01
      fock:                   0.04 0.05
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sat Apr  6 14:13:25 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2scf6311ppgssc2vt1gs.qci0000644001335200001440000000141310250460751024727 0ustar  cljanssuserstest_basis:
6-311++G**
method:
scf
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0500
fzv:

fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
yes
test_gradient:
yes yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
gramschmidt
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2scf6311ppgssc2vt1sym.in0000644001335200001440000000305010250460751024757 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    orthog_method = symmetric
    lindep_tol = 0.0500
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2scf6311ppgssc2vt1sym.out0000644001335200001440000001623110250460751025165 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:13:25 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0343091106

      iter     1 energy =  -38.1792911553 delta = 5.65162e-01
      iter     2 energy =  -38.4078199022 delta = 1.46736e-01
      iter     3 energy =  -38.4163894310 delta = 3.57511e-02
      iter     4 energy =  -38.4171436680 delta = 1.02895e-02
      iter     5 energy =  -38.4172227781 delta = 4.43592e-03
      iter     6 energy =  -38.4172297331 delta = 6.77638e-04
      iter     7 energy =  -38.4172305911 delta = 2.36563e-04
      iter     8 energy =  -38.4172306068 delta = 4.55043e-05
      iter     9 energy =  -38.4172306082 delta = 1.17598e-05
      iter    10 energy =  -38.4172306083 delta = 3.31045e-06

      HOMO is     1  B1 =   0.003456
      LUMO is     2  B2 =   0.699599

      total scf energy =  -38.4172306083

      Projecting the guess density.

        The number of electrons in the guess density = 8
        WARNING: 12 basis functions ignored in symmetric orthogonalization.
        Using symmetric orthogonalization.
        n(SO):            17     2     6    11
        Maximum orthogonalization residual = 6.22505
        Minimum orthogonalization residual = 0.324953
        The number of electrons in the projected density = 7.96957

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = orthog_ch2scf6311ppgssc2vt1sym
    restart_file  = orthog_ch2scf6311ppgssc2vt1sym.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    6.0343091106

  iter     1 energy =  -38.7409371870 delta = 5.40488e-02
  iter     2 energy =  -38.7909104393 delta = 7.62952e-03
  iter     3 energy =  -38.7950663074 delta = 1.66284e-03
  iter     4 energy =  -38.7954882302 delta = 5.98436e-04
  iter     5 energy =  -38.7955261087 delta = 2.13149e-04
  iter     6 energy =  -38.7955273445 delta = 3.66655e-05
  iter     7 energy =  -38.7955274642 delta = 1.03546e-05
  iter     8 energy =  -38.7955274740 delta = 2.69715e-06
  iter     9 energy =  -38.7955274753 delta = 9.54387e-07
  iter    10 energy =  -38.7955274753 delta = 2.48648e-07
  iter    11 energy =  -38.7955274753 delta = 8.91209e-08
  iter    12 energy =  -38.7955274753 delta = 4.58670e-08
  iter    13 energy =  -38.7955274753 delta = 1.70783e-08

  HOMO is     1  B1 =  -0.121904
  LUMO is     2  B1 =  -0.000000

  total scf energy =  -38.7955274753

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.1191240710
       2   H  -0.0000000000   0.0187802097   0.0595620355
       3   H  -0.0000000000  -0.0187802097   0.0595620355

  Value of the MolecularEnergy:  -38.7955274753


  Gradient of the MolecularEnergy:
      1    0.0996449473
      2   -0.0262841352

  Function Parameters:
    value_accuracy    = 2.811814e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.811814e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 36
    nshell = 16
    nprim  = 27
    name = "6-311++G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    C   -0.144126  3.191504  2.946709  0.005913
      2    H    0.072063  0.924263  0.003674
      3    H    0.072063  0.924263  0.003674

  SCF Parameters:
    maxiter = 100
    density_reset_frequency = 10
    level_shift = 0.250000

  HSOSSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    nsocc = 2
    docc = [ 2 0 0 1 ]
    socc = [ 1 0 1 0 ]

                               CPU Wall
mpqc:                         1.21 1.33
  NAO:                        0.05 0.04
  calc:                       0.93 1.04
    compute gradient:         0.33 0.36
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.04
      overlap gradient:       0.02 0.01
      two electron gradient:  0.28 0.31
    vector:                   0.60 0.68
      density:                0.01 0.01
      evals:                  0.01 0.02
      extrap:                 0.05 0.03
      fock:                   0.51 0.59
        start thread:         0.25 0.28
        stop thread:          0.00 0.02
  input:                      0.23 0.25
    vector:                   0.08 0.09
      density:                0.01 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   0.04 0.05
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sat Apr  6 14:13:26 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2scf6311ppgssc2vt1sym.qci0000644001335200001440000000141110250460751025124 0ustar  cljanssuserstest_basis:
6-311++G**
method:
scf
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0500
fzv:

fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
yes
test_gradient:
yes yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
symmetric
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v1006311ppgssc2vt0can.in0000644001335200001440000000332610250460751025611 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = zapt
    algorithm = v1
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 3
      memory = 32000000
      orthog_method = canonical
      lindep_tol = 0.0001
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 3
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v1006311ppgssc2vt0can.out0000644001335200001440000002127410250460751026014 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:13:27 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0343091106

      iter     1 energy =  -38.1792911553 delta = 5.65162e-01
      iter     2 energy =  -38.4078199022 delta = 1.46736e-01
      iter     3 energy =  -38.4163894310 delta = 3.57511e-02
      iter     4 energy =  -38.4171436680 delta = 1.02895e-02
      iter     5 energy =  -38.4172227781 delta = 4.43592e-03
      iter     6 energy =  -38.4172297331 delta = 6.77638e-04
      iter     7 energy =  -38.4172305911 delta = 2.36563e-04
      iter     8 energy =  -38.4172306068 delta = 4.55043e-05
      iter     9 energy =  -38.4172306082 delta = 1.17598e-05
      iter    10 energy =  -38.4172306083 delta = 3.31045e-06

      HOMO is     1  B1 =   0.003456
      LUMO is     2  B2 =   0.699599

      total scf energy =  -38.4172306083

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using canonical orthogonalization.
        n(SO):            17     2     6    11
        Maximum orthogonalization residual = 6.22505
        Minimum orthogonalization residual = 0.00429792
        The number of electrons in the projected density = 7.99685

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = orthog_ch2zapt2v1006311ppgssc2vt0can
    restart_file  = orthog_ch2zapt2v1006311ppgssc2vt0can.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v1)
  nproc = 1
  Memory available per node:      32000000 Bytes
  Total memory used per node:     246372 Bytes
  Memory required for one pass:   246372 Bytes
  Minimum memory required:        93732 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
     1      0     36      16       5       3       2     33     0     0  

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    6.0343091106

  iter     1 energy =  -38.8398822700 delta = 6.04468e-02
  iter     2 energy =  -38.9066718860 delta = 1.37403e-02
  iter     3 energy =  -38.9116810426 delta = 2.87260e-03
  iter     4 energy =  -38.9123295344 delta = 9.20194e-04
  iter     5 energy =  -38.9124918499 delta = 5.53707e-04
  iter     6 energy =  -38.9125063157 delta = 2.09056e-04
  iter     7 energy =  -38.9125071355 delta = 7.05150e-05
  iter     8 energy =  -38.9125071952 delta = 2.51840e-05
  iter     9 energy =  -38.9125072059 delta = 6.97317e-06
  iter    10 energy =  -38.9125072071 delta = 3.40597e-06
  iter    11 energy =  -38.9125072074 delta = 1.17635e-06
  iter    12 energy =  -38.9125072075 delta = 6.35537e-07
  iter    13 energy =  -38.9125072075 delta = 2.25244e-07
  iter    14 energy =  -38.9125072075 delta = 6.03063e-08
  iter    15 energy =  -38.9125072075 delta = 3.13348e-08

  HOMO is     1  B1 =  -0.110722
  LUMO is     4  A1 =   0.046998

  total scf energy =  -38.9125072075
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 18496
  Number of shell quartets for which AO integrals
  were computed: 18496
  ROHF energy [au]:                   -38.912507207495
  OPT1 energy [au]:                   -39.041206904942
  OPT2 second order correction [au]:   -0.121730663546
  OPT2 energy [au]:                   -39.034237871041
  ZAPT2 correlation energy [au]:       -0.120255610412
  ZAPT2 energy [au]:                  -39.032762817907

  Value of the MolecularEnergy:  -39.0327628179

  MBPT2:
    Function Parameters:
      value_accuracy    = 8.184632e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8600000000     0.6000000000]
           3     H [   -0.0000000000    -0.8600000000     0.6000000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10887    1    2         C-H
        STRE       s2     1.10887    1    3         C-H
      Bends:
        BEND       b1   101.71203    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 8.184632e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: CH2
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     C [    0.0000000000     0.0000000000    -0.1000000000]
             2     H [   -0.0000000000     0.8600000000     0.6000000000]
             3     H [   -0.0000000000    -0.8600000000     0.6000000000]
          }
        )
        Atomic Masses:
           12.00000    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 100
        density_reset_frequency = 10
        level_shift = 0.250000

      HSOSSCF Parameters:
        charge = 0
        ndocc = 3
        nsocc = 2
        docc = [ 2 0 0 1 ]
        socc = [ 1 0 1 0 ]


                              CPU Wall
mpqc:                        1.37 1.41
  calc:                      1.13 1.16
    4. quart. tr.:           0.00 0.00
      bcast0 socc_sum:       0.00 0.00
    RS loop:                 0.32 0.35
      2. quart. tr.:         0.05 0.03
      3. quart. tr.:         0.02 0.02
      PQ loop:               0.23 0.28
      bzerofast trans_int1:  0.01 0.00
      bzerofast trans_int2:  0.01 0.01
      sum int:               0.00 0.00
    collect:                 0.00 0.00
    compute ecorr:           0.01 0.00
      sum mo_int_do_so_vir:  0.00 0.00
    vector:                  0.78 0.77
      density:               0.00 0.01
      evals:                 0.01 0.03
      extrap:                0.05 0.04
      fock:                  0.68 0.67
        start thread:        0.33 0.31
        stop thread:         0.00 0.02
  input:                     0.24 0.25
    vector:                  0.08 0.09
      density:               0.01 0.00
      evals:                 0.01 0.01
      extrap:                0.01 0.01
      fock:                  0.04 0.05
        start thread:        0.00 0.00
        stop thread:         0.00 0.00

  End Time: Sat Apr  6 14:13:28 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v1006311ppgssc2vt0can.qci0000644001335200001440000000141610250460751025755 0ustar  cljanssuserstest_basis:
6-311++G**
method:
zapt2v1
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0001
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
canonical
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v1006311ppgssc2vt0gs.in0000644001335200001440000000333010250460751025454 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = zapt
    algorithm = v1
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 3
      memory = 32000000
      orthog_method = gramschmidt
      lindep_tol = 0.0001
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 3
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v1006311ppgssc2vt0gs.out0000644001335200001440000002126610250460751025665 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:13:28 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0343091106

      iter     1 energy =  -38.1792911553 delta = 5.65162e-01
      iter     2 energy =  -38.4078199022 delta = 1.46736e-01
      iter     3 energy =  -38.4163894310 delta = 3.57511e-02
      iter     4 energy =  -38.4171436680 delta = 1.02895e-02
      iter     5 energy =  -38.4172227781 delta = 4.43592e-03
      iter     6 energy =  -38.4172297331 delta = 6.77638e-04
      iter     7 energy =  -38.4172305911 delta = 2.36563e-04
      iter     8 energy =  -38.4172306068 delta = 4.55043e-05
      iter     9 energy =  -38.4172306082 delta = 1.17598e-05
      iter    10 energy =  -38.4172306083 delta = 3.31045e-06

      HOMO is     1  B1 =   0.003456
      LUMO is     2  B2 =   0.699599

      total scf energy =  -38.4172306083

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using Gram-Schmidt orthogonalization.
        n(SO):            17     2     6    11
        Maximum orthogonalization residual = 1
        Minimum orthogonalization residual = 0.0112726
        The number of electrons in the projected density = 7.99685

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = orthog_ch2zapt2v1006311ppgssc2vt0gs
    restart_file  = orthog_ch2zapt2v1006311ppgssc2vt0gs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v1)
  nproc = 1
  Memory available per node:      32000000 Bytes
  Total memory used per node:     246372 Bytes
  Memory required for one pass:   246372 Bytes
  Minimum memory required:        93732 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
     1      0     36      16       5       3       2     33     0     0  

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    6.0343091106

  iter     1 energy =  -38.8398822770 delta = 6.04468e-02
  iter     2 energy =  -38.9066718743 delta = 1.37402e-02
  iter     3 energy =  -38.9116810442 delta = 2.87261e-03
  iter     4 energy =  -38.9123295349 delta = 9.20192e-04
  iter     5 energy =  -38.9124918493 delta = 5.53702e-04
  iter     6 energy =  -38.9125063156 delta = 2.09058e-04
  iter     7 energy =  -38.9125071355 delta = 7.05150e-05
  iter     8 energy =  -38.9125071952 delta = 2.51847e-05
  iter     9 energy =  -38.9125072059 delta = 6.97299e-06
  iter    10 energy =  -38.9125072071 delta = 3.40598e-06
  iter    11 energy =  -38.9125072074 delta = 1.17628e-06
  iter    12 energy =  -38.9125072075 delta = 6.35567e-07
  iter    13 energy =  -38.9125072075 delta = 2.25266e-07
  iter    14 energy =  -38.9125072075 delta = 6.03197e-08
  iter    15 energy =  -38.9125072075 delta = 3.13544e-08

  HOMO is     1  B1 =  -0.110722
  LUMO is     4  A1 =   0.046998

  total scf energy =  -38.9125072075
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 18496
  Number of shell quartets for which AO integrals
  were computed: 18496
  ROHF energy [au]:                   -38.912507207495
  OPT1 energy [au]:                   -39.041206904940
  OPT2 second order correction [au]:   -0.121730663545
  OPT2 energy [au]:                   -39.034237871040
  ZAPT2 correlation energy [au]:       -0.120255610411
  ZAPT2 energy [au]:                  -39.032762817906

  Value of the MolecularEnergy:  -39.0327628179

  MBPT2:
    Function Parameters:
      value_accuracy    = 8.180351e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8600000000     0.6000000000]
           3     H [   -0.0000000000    -0.8600000000     0.6000000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10887    1    2         C-H
        STRE       s2     1.10887    1    3         C-H
      Bends:
        BEND       b1   101.71203    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 8.180351e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: CH2
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     C [    0.0000000000     0.0000000000    -0.1000000000]
             2     H [   -0.0000000000     0.8600000000     0.6000000000]
             3     H [   -0.0000000000    -0.8600000000     0.6000000000]
          }
        )
        Atomic Masses:
           12.00000    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 100
        density_reset_frequency = 10
        level_shift = 0.250000

      HSOSSCF Parameters:
        charge = 0
        ndocc = 3
        nsocc = 2
        docc = [ 2 0 0 1 ]
        socc = [ 1 0 1 0 ]


                              CPU Wall
mpqc:                        1.36 1.42
  calc:                      1.11 1.17
    4. quart. tr.:           0.01 0.00
      bcast0 socc_sum:       0.00 0.00
    RS loop:                 0.32 0.36
      2. quart. tr.:         0.02 0.03
      3. quart. tr.:         0.01 0.02
      PQ loop:               0.26 0.29
      bzerofast trans_int1:  0.00 0.01
      bzerofast trans_int2:  0.01 0.01
      sum int:               0.01 0.00
    collect:                 0.00 0.00
    compute ecorr:           0.00 0.00
      sum mo_int_do_so_vir:  0.00 0.00
    vector:                  0.75 0.77
      density:               0.00 0.01
      evals:                 0.02 0.03
      extrap:                0.07 0.04
      fock:                  0.64 0.67
        start thread:        0.32 0.31
        stop thread:         0.00 0.02
  input:                     0.25 0.25
    vector:                  0.08 0.09
      density:               0.02 0.00
      evals:                 0.00 0.01
      extrap:                0.00 0.01
      fock:                  0.05 0.06
        start thread:        0.01 0.00
        stop thread:         0.00 0.00

  End Time: Sat Apr  6 14:13:29 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v1006311ppgssc2vt0gs.qci0000644001335200001440000000142010250460751025620 0ustar  cljanssuserstest_basis:
6-311++G**
method:
zapt2v1
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0001
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
gramschmidt
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v1006311ppgssc2vt0sym.in0000644001335200001440000000332610250460751025660 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = zapt
    algorithm = v1
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 3
      memory = 32000000
      orthog_method = symmetric
      lindep_tol = 0.0001
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 3
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v1006311ppgssc2vt0sym.out0000644001335200001440000002127410250460751026063 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:13:29 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0343091106

      iter     1 energy =  -38.1792911553 delta = 5.65162e-01
      iter     2 energy =  -38.4078199022 delta = 1.46736e-01
      iter     3 energy =  -38.4163894310 delta = 3.57511e-02
      iter     4 energy =  -38.4171436680 delta = 1.02895e-02
      iter     5 energy =  -38.4172227781 delta = 4.43592e-03
      iter     6 energy =  -38.4172297331 delta = 6.77638e-04
      iter     7 energy =  -38.4172305911 delta = 2.36563e-04
      iter     8 energy =  -38.4172306068 delta = 4.55043e-05
      iter     9 energy =  -38.4172306082 delta = 1.17598e-05
      iter    10 energy =  -38.4172306083 delta = 3.31045e-06

      HOMO is     1  B1 =   0.003456
      LUMO is     2  B2 =   0.699599

      total scf energy =  -38.4172306083

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(SO):            17     2     6    11
        Maximum orthogonalization residual = 6.22505
        Minimum orthogonalization residual = 0.00429792
        The number of electrons in the projected density = 7.99685

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = orthog_ch2zapt2v1006311ppgssc2vt0sym
    restart_file  = orthog_ch2zapt2v1006311ppgssc2vt0sym.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v1)
  nproc = 1
  Memory available per node:      32000000 Bytes
  Total memory used per node:     246372 Bytes
  Memory required for one pass:   246372 Bytes
  Minimum memory required:        93732 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
     1      0     36      16       5       3       2     33     0     0  

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    6.0343091106

  iter     1 energy =  -38.8398822700 delta = 6.04468e-02
  iter     2 energy =  -38.9066718860 delta = 1.37403e-02
  iter     3 energy =  -38.9116810426 delta = 2.87260e-03
  iter     4 energy =  -38.9123295344 delta = 9.20194e-04
  iter     5 energy =  -38.9124918499 delta = 5.53707e-04
  iter     6 energy =  -38.9125063157 delta = 2.09056e-04
  iter     7 energy =  -38.9125071355 delta = 7.05150e-05
  iter     8 energy =  -38.9125071952 delta = 2.51840e-05
  iter     9 energy =  -38.9125072059 delta = 6.97317e-06
  iter    10 energy =  -38.9125072071 delta = 3.40597e-06
  iter    11 energy =  -38.9125072074 delta = 1.17635e-06
  iter    12 energy =  -38.9125072075 delta = 6.35537e-07
  iter    13 energy =  -38.9125072075 delta = 2.25244e-07
  iter    14 energy =  -38.9125072075 delta = 6.03063e-08
  iter    15 energy =  -38.9125072075 delta = 3.13348e-08

  HOMO is     1  B1 =  -0.110722
  LUMO is     4  A1 =   0.046998

  total scf energy =  -38.9125072075
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 18496
  Number of shell quartets for which AO integrals
  were computed: 18496
  ROHF energy [au]:                   -38.912507207495
  OPT1 energy [au]:                   -39.041206904942
  OPT2 second order correction [au]:   -0.121730663546
  OPT2 energy [au]:                   -39.034237871041
  ZAPT2 correlation energy [au]:       -0.120255610412
  ZAPT2 energy [au]:                  -39.032762817907

  Value of the MolecularEnergy:  -39.0327628179

  MBPT2:
    Function Parameters:
      value_accuracy    = 8.184634e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8600000000     0.6000000000]
           3     H [   -0.0000000000    -0.8600000000     0.6000000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10887    1    2         C-H
        STRE       s2     1.10887    1    3         C-H
      Bends:
        BEND       b1   101.71203    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 8.184634e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: CH2
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     C [    0.0000000000     0.0000000000    -0.1000000000]
             2     H [   -0.0000000000     0.8600000000     0.6000000000]
             3     H [   -0.0000000000    -0.8600000000     0.6000000000]
          }
        )
        Atomic Masses:
           12.00000    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 100
        density_reset_frequency = 10
        level_shift = 0.250000

      HSOSSCF Parameters:
        charge = 0
        ndocc = 3
        nsocc = 2
        docc = [ 2 0 0 1 ]
        socc = [ 1 0 1 0 ]


                              CPU Wall
mpqc:                        1.43 1.41
  calc:                      1.19 1.16
    4. quart. tr.:           0.01 0.00
      bcast0 socc_sum:       0.00 0.00
    RS loop:                 0.32 0.35
      2. quart. tr.:         0.05 0.03
      3. quart. tr.:         0.00 0.02
      PQ loop:               0.26 0.29
      bzerofast trans_int1:  0.01 0.01
      bzerofast trans_int2:  0.00 0.01
      sum int:               0.00 0.00
    collect:                 0.00 0.00
    compute ecorr:           0.00 0.00
      sum mo_int_do_so_vir:  0.00 0.00
    vector:                  0.83 0.77
      density:               0.00 0.01
      evals:                 0.07 0.03
      extrap:                0.01 0.04
      fock:                  0.72 0.67
        start thread:        0.36 0.31
        stop thread:         0.00 0.02
  input:                     0.24 0.25
    vector:                  0.08 0.09
      density:               0.00 0.00
      evals:                 0.01 0.01
      extrap:                0.02 0.01
      fock:                  0.05 0.05
        start thread:        0.01 0.00
        stop thread:         0.00 0.00

  End Time: Sat Apr  6 14:13:31 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v1006311ppgssc2vt0sym.qci0000644001335200001440000000141610250460751026024 0ustar  cljanssuserstest_basis:
6-311++G**
method:
zapt2v1
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0001
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
symmetric
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v1006311ppgssc2vt1can.in0000644001335200001440000000332610250460751025612 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = zapt
    algorithm = v1
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 3
      memory = 32000000
      orthog_method = canonical
      lindep_tol = 0.0500
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 3
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v1006311ppgssc2vt1can.out0000644001335200001440000002124410250460751026012 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:13:31 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0343091106

      iter     1 energy =  -38.1792911553 delta = 5.65162e-01
      iter     2 energy =  -38.4078199022 delta = 1.46736e-01
      iter     3 energy =  -38.4163894310 delta = 3.57511e-02
      iter     4 energy =  -38.4171436680 delta = 1.02895e-02
      iter     5 energy =  -38.4172227781 delta = 4.43592e-03
      iter     6 energy =  -38.4172297331 delta = 6.77638e-04
      iter     7 energy =  -38.4172305911 delta = 2.36563e-04
      iter     8 energy =  -38.4172306068 delta = 4.55043e-05
      iter     9 energy =  -38.4172306082 delta = 1.17598e-05
      iter    10 energy =  -38.4172306083 delta = 3.31045e-06

      HOMO is     1  B1 =   0.003456
      LUMO is     2  B2 =   0.699599

      total scf energy =  -38.4172306083

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using canonical orthogonalization.
        n(SO):            17     2     6    11
        n(orthog SO):     11     2     5     6
        WARNING: 12 basis functions discarded.
        Maximum orthogonalization residual = 6.22505
        Minimum orthogonalization residual = 0.324953
        The number of electrons in the projected density = 7.96957

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = orthog_ch2zapt2v1006311ppgssc2vt1can
    restart_file  = orthog_ch2zapt2v1006311ppgssc2vt1can.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v1)
  nproc = 1
  Memory available per node:      32000000 Bytes
  Total memory used per node:     179460 Bytes
  Memory required for one pass:   179460 Bytes
  Minimum memory required:        61380 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
     1      0     36      16       5       3       2     21     0     0  

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    6.0343091106

  iter     1 energy =  -38.7409371870 delta = 5.40488e-02
  iter     2 energy =  -38.7909104393 delta = 7.62952e-03
  iter     3 energy =  -38.7950663074 delta = 1.66284e-03
  iter     4 energy =  -38.7954882302 delta = 5.98436e-04
  iter     5 energy =  -38.7955261087 delta = 2.13149e-04
  iter     6 energy =  -38.7955273445 delta = 3.66655e-05
  iter     7 energy =  -38.7955274642 delta = 1.03546e-05
  iter     8 energy =  -38.7955274740 delta = 2.69715e-06
  iter     9 energy =  -38.7955274753 delta = 9.54387e-07
  iter    10 energy =  -38.7955274753 delta = 2.48648e-07
  iter    11 energy =  -38.7955274753 delta = 8.91209e-08
  iter    12 energy =  -38.7955274753 delta = 4.58670e-08
  iter    13 energy =  -38.7955274753 delta = 1.70783e-08

  HOMO is     1  B1 =  -0.121904
  LUMO is     4  A1 =   0.108669

  total scf energy =  -38.7955274753
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 18496
  Number of shell quartets for which AO integrals
  were computed: 18496
  ROHF energy [au]:                   -38.795527475323
  OPT1 energy [au]:                   -38.894144948962
  OPT2 second order correction [au]:   -0.092522513425
  OPT2 energy [au]:                   -38.888049988748
  ZAPT2 correlation energy [au]:       -0.091165055951
  ZAPT2 energy [au]:                  -38.886692531273

  Value of the MolecularEnergy:  -38.8866925313

  MBPT2:
    Function Parameters:
      value_accuracy    = 2.811814e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8600000000     0.6000000000]
           3     H [   -0.0000000000    -0.8600000000     0.6000000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10887    1    2         C-H
        STRE       s2     1.10887    1    3         C-H
      Bends:
        BEND       b1   101.71203    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 2.811814e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: CH2
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     C [    0.0000000000     0.0000000000    -0.1000000000]
             2     H [   -0.0000000000     0.8600000000     0.6000000000]
             3     H [   -0.0000000000    -0.8600000000     0.6000000000]
          }
        )
        Atomic Masses:
           12.00000    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 100
        density_reset_frequency = 10
        level_shift = 0.250000

      HSOSSCF Parameters:
        charge = 0
        ndocc = 3
        nsocc = 2
        docc = [ 2 0 0 1 ]
        socc = [ 1 0 1 0 ]


                              CPU Wall
mpqc:                        1.22 1.29
  calc:                      0.97 1.04
    4. quart. tr.:           0.00 0.00
      bcast0 socc_sum:       0.00 0.00
    RS loop:                 0.28 0.33
      2. quart. tr.:         0.00 0.02
      3. quart. tr.:         0.02 0.01
      PQ loop:               0.23 0.29
      bzerofast trans_int1:  0.00 0.00
      bzerofast trans_int2:  0.01 0.01
      sum int:               0.01 0.00
    collect:                 0.00 0.00
    compute ecorr:           0.00 0.00
      sum mo_int_do_so_vir:  0.00 0.00
    vector:                  0.65 0.67
      density:               0.00 0.01
      evals:                 0.02 0.02
      extrap:                0.03 0.03
      fock:                  0.56 0.59
        start thread:        0.27 0.28
        stop thread:         0.00 0.02
  input:                     0.25 0.25
    vector:                  0.08 0.09
      density:               0.01 0.00
      evals:                 0.01 0.01
      extrap:                0.01 0.01
      fock:                  0.04 0.06
        start thread:        0.00 0.00
        stop thread:         0.00 0.00

  End Time: Sat Apr  6 14:13:32 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v1006311ppgssc2vt1can.qci0000644001335200001440000000141610250460751025756 0ustar  cljanssuserstest_basis:
6-311++G**
method:
zapt2v1
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0500
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
canonical
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v1006311ppgssc2vt1gs.in0000644001335200001440000000333010250460751025455 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = zapt
    algorithm = v1
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 3
      memory = 32000000
      orthog_method = gramschmidt
      lindep_tol = 0.0500
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 3
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v1006311ppgssc2vt1gs.out0000644001335200001440000002151410250460751025662 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:13:32 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0343091106

      iter     1 energy =  -38.1792911553 delta = 5.65162e-01
      iter     2 energy =  -38.4078199022 delta = 1.46736e-01
      iter     3 energy =  -38.4163894310 delta = 3.57511e-02
      iter     4 energy =  -38.4171436680 delta = 1.02895e-02
      iter     5 energy =  -38.4172227781 delta = 4.43592e-03
      iter     6 energy =  -38.4172297331 delta = 6.77638e-04
      iter     7 energy =  -38.4172305911 delta = 2.36563e-04
      iter     8 energy =  -38.4172306068 delta = 4.55043e-05
      iter     9 energy =  -38.4172306082 delta = 1.17598e-05
      iter    10 energy =  -38.4172306083 delta = 3.31045e-06

      HOMO is     1  B1 =   0.003456
      LUMO is     2  B2 =   0.699599

      total scf energy =  -38.4172306083

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using Gram-Schmidt orthogonalization.
        n(SO):            17     2     6    11
        n(orthog SO):     15     2     6     9
        WARNING: 4 basis functions discarded.
        Maximum orthogonalization residual = 1
        Minimum orthogonalization residual = 0.099075
        The number of electrons in the projected density = 7.99508

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = orthog_ch2zapt2v1006311ppgssc2vt1gs
    restart_file  = orthog_ch2zapt2v1006311ppgssc2vt1gs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v1)
  nproc = 1
  Memory available per node:      32000000 Bytes
  Total memory used per node:     223556 Bytes
  Memory required for one pass:   223556 Bytes
  Minimum memory required:        82436 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
     1      0     36      16       5       3       2     29     0     0  

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    6.0343091106

  iter     1 energy =  -38.8396852755 delta = 6.04486e-02
  iter     2 energy =  -38.9047809135 delta = 1.22524e-02
  iter     3 energy =  -38.9100036096 delta = 3.01342e-03
  iter     4 energy =  -38.9107000631 delta = 1.00368e-03
  iter     5 energy =  -38.9108513856 delta = 5.53078e-04
  iter     6 energy =  -38.9108635224 delta = 1.76285e-04
  iter     7 energy =  -38.9108640924 delta = 4.03978e-05
  iter     8 energy =  -38.9108641394 delta = 1.15517e-05
  iter     9 energy =  -38.9108641434 delta = 4.45898e-06
  iter    10 energy =  -38.9108641441 delta = 1.83746e-06
  iter    11 energy =  -38.9108641442 delta = 7.04321e-07
  iter    12 energy =  -38.9108641442 delta = 2.79947e-07
  iter    13 energy =  -38.9108641442 delta = 1.17988e-07
  iter    14 energy =  -38.9108641442 delta = 6.32883e-08
  iter    15 energy =  -38.9108641442 delta = 2.57268e-08
  iter    16 energy =  -38.9108641442 delta = 1.17685e-08

  HOMO is     1  B1 =  -0.108610
  LUMO is     4  A1 =   0.097413

  total scf energy =  -38.9108641442
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 18496
  Number of shell quartets for which AO integrals
  were computed: 18496
  ROHF energy [au]:                   -38.910864144179
  OPT1 energy [au]:                   -39.038993320369
  OPT2 second order correction [au]:   -0.121220427554
  OPT2 energy [au]:                   -39.032084571733
  ZAPT2 correlation energy [au]:       -0.119783231888
  ZAPT2 energy [au]:                  -39.030647376067

  Value of the MolecularEnergy:  -39.0306473761

  MBPT2:
    Function Parameters:
      value_accuracy    = 5.553751e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8600000000     0.6000000000]
           3     H [   -0.0000000000    -0.8600000000     0.6000000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10887    1    2         C-H
        STRE       s2     1.10887    1    3         C-H
      Bends:
        BEND       b1   101.71203    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 5.553751e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: CH2
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     C [    0.0000000000     0.0000000000    -0.1000000000]
             2     H [   -0.0000000000     0.8600000000     0.6000000000]
             3     H [   -0.0000000000    -0.8600000000     0.6000000000]
          }
        )
        Atomic Masses:
           12.00000    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 100
        density_reset_frequency = 10
        level_shift = 0.250000

      HSOSSCF Parameters:
        charge = 0
        ndocc = 3
        nsocc = 2
        docc = [ 2 0 0 1 ]
        socc = [ 1 0 1 0 ]


                              CPU Wall
mpqc:                        1.41 1.43
  calc:                      1.15 1.18
    4. quart. tr.:           0.00 0.00
      bcast0 socc_sum:       0.00 0.00
    RS loop:                 0.34 0.34
      2. quart. tr.:         0.03 0.03
      3. quart. tr.:         0.01 0.01
      PQ loop:               0.29 0.29
      bzerofast trans_int1:  0.00 0.00
      bzerofast trans_int2:  0.01 0.01
      sum int:               0.00 0.00
    collect:                 0.00 0.00
    compute ecorr:           0.00 0.00
      sum mo_int_do_so_vir:  0.00 0.00
    vector:                  0.79 0.80
      density:               0.02 0.01
      evals:                 0.00 0.03
      extrap:                0.03 0.04
      fock:                  0.70 0.70
        start thread:        0.32 0.32
        stop thread:         0.00 0.01
  input:                     0.25 0.25
    vector:                  0.09 0.09
      density:               0.00 0.00
      evals:                 0.00 0.01
      extrap:                0.03 0.01
      fock:                  0.05 0.06
        start thread:        0.00 0.00
        stop thread:         0.00 0.00

  End Time: Sat Apr  6 14:13:34 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v1006311ppgssc2vt1gs.qci0000644001335200001440000000142010250460751025621 0ustar  cljanssuserstest_basis:
6-311++G**
method:
zapt2v1
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0500
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
gramschmidt
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v1006311ppgssc2vt1sym.in0000644001335200001440000000332610250460751025661 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = zapt
    algorithm = v1
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 3
      memory = 32000000
      orthog_method = symmetric
      lindep_tol = 0.0500
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 3
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v1006311ppgssc2vt1sym.out0000644001335200001440000002165010250460751026062 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:13:34 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0343091106

      iter     1 energy =  -38.1792911553 delta = 5.65162e-01
      iter     2 energy =  -38.4078199022 delta = 1.46736e-01
      iter     3 energy =  -38.4163894310 delta = 3.57511e-02
      iter     4 energy =  -38.4171436680 delta = 1.02895e-02
      iter     5 energy =  -38.4172227781 delta = 4.43592e-03
      iter     6 energy =  -38.4172297331 delta = 6.77638e-04
      iter     7 energy =  -38.4172305911 delta = 2.36563e-04
      iter     8 energy =  -38.4172306068 delta = 4.55043e-05
      iter     9 energy =  -38.4172306082 delta = 1.17598e-05
      iter    10 energy =  -38.4172306083 delta = 3.31045e-06

      HOMO is     1  B1 =   0.003456
      LUMO is     2  B2 =   0.699599

      total scf energy =  -38.4172306083

      Projecting the guess density.

        The number of electrons in the guess density = 8
        WARNING: 12 basis functions ignored in symmetric orthogonalization.
        Using symmetric orthogonalization.
        n(SO):            17     2     6    11
        Maximum orthogonalization residual = 6.22505
        Minimum orthogonalization residual = 0.324953
        The number of electrons in the projected density = 7.96957

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = orthog_ch2zapt2v1006311ppgssc2vt1sym
    restart_file  = orthog_ch2zapt2v1006311ppgssc2vt1sym.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v1)
  nproc = 1
  Memory available per node:      32000000 Bytes
  Total memory used per node:     246372 Bytes
  Memory required for one pass:   246372 Bytes
  Minimum memory required:        93732 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
     1      0     36      16       5       3       2     33     0     0  

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    6.0343091106

  iter     1 energy =  -38.7409371870 delta = 5.40488e-02
  iter     2 energy =  -38.7909104393 delta = 7.62952e-03
  iter     3 energy =  -38.7950663074 delta = 1.66284e-03
  iter     4 energy =  -38.7954882302 delta = 5.98436e-04
  iter     5 energy =  -38.7955261087 delta = 2.13149e-04
  iter     6 energy =  -38.7955273445 delta = 3.66655e-05
  iter     7 energy =  -38.7955274642 delta = 1.03546e-05
  iter     8 energy =  -38.7955274740 delta = 2.69715e-06
  iter     9 energy =  -38.7955274753 delta = 9.54387e-07
  iter    10 energy =  -38.7955274753 delta = 2.48648e-07
  iter    11 energy =  -38.7955274753 delta = 8.91209e-08
  iter    12 energy =  -38.7955274753 delta = 4.58670e-08
  iter    13 energy =  -38.7955274753 delta = 1.70783e-08

  HOMO is     1  B1 =  -0.121904
  LUMO is     2  B1 =  -0.000000

  total scf energy =  -38.7955274753
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 18496
  Number of shell quartets for which AO integrals
  were computed: 18496
  ROHF energy [au]:                   -38.795527475323
  OPT1 energy [au]:                   -38.894144948962
  OPT2 second order correction [au]:   -0.092522513425
  OPT2 energy [au]:                   -38.888049988748
  ZAPT2 correlation energy [au]:       -0.091165055951
  ZAPT2 energy [au]:                  -38.886692531273

  Value of the MolecularEnergy:  -38.8866925313

  MBPT2:
    Function Parameters:
      value_accuracy    = 2.811814e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8600000000     0.6000000000]
           3     H [   -0.0000000000    -0.8600000000     0.6000000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10887    1    2         C-H
        STRE       s2     1.10887    1    3         C-H
      Bends:
        BEND       b1   101.71203    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 2.811814e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: CH2
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     C [    0.0000000000     0.0000000000    -0.1000000000]
             2     H [   -0.0000000000     0.8600000000     0.6000000000]
             3     H [   -0.0000000000    -0.8600000000     0.6000000000]
          }
        )
        Atomic Masses:
           12.00000    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 100
        density_reset_frequency = 10
        level_shift = 0.250000

      HSOSSCF Parameters:
        charge = 0
        ndocc = 3
        nsocc = 2
        docc = [ 2 0 0 1 ]
        socc = [ 1 0 1 0 ]


                              CPU Wall
mpqc:                        1.32 1.34
  calc:                      1.06 1.07
    4. quart. tr.:           0.00 0.00
      bcast0 socc_sum:       0.00 0.00
    RS loop:                 0.36 0.36
      2. quart. tr.:         0.10 0.03
      3. quart. tr.:         0.02 0.02
      PQ loop:               0.23 0.29
      bzerofast trans_int1:  0.00 0.01
      bzerofast trans_int2:  0.00 0.01
      sum int:               0.00 0.00
    collect:                 0.00 0.00
    compute ecorr:           0.00 0.00
      sum mo_int_do_so_vir:  0.00 0.00
    vector:                  0.67 0.68
      density:               0.00 0.01
      evals:                 0.00 0.02
      extrap:                0.07 0.03
      fock:                  0.58 0.59
        start thread:        0.29 0.28
        stop thread:         0.00 0.02
  input:                     0.25 0.26
    vector:                  0.08 0.09
      density:               0.00 0.00
      evals:                 0.02 0.01
      extrap:                0.00 0.01
      fock:                  0.05 0.06
        start thread:        0.00 0.00
        stop thread:         0.00 0.00

  End Time: Sat Apr  6 14:13:35 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v1006311ppgssc2vt1sym.qci0000644001335200001440000000141610250460751026025 0ustar  cljanssuserstest_basis:
6-311++G**
method:
zapt2v1
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0500
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
symmetric
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v2006311ppgssc2vt0can.in0000644001335200001440000000332610250460751025612 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = zapt
    algorithm = v2
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 3
      memory = 32000000
      orthog_method = canonical
      lindep_tol = 0.0001
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 3
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v2006311ppgssc2vt0can.out0000644001335200001440000002176210250460751026017 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:13:35 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0343091106

      iter     1 energy =  -38.1792911553 delta = 5.65162e-01
      iter     2 energy =  -38.4078199022 delta = 1.46736e-01
      iter     3 energy =  -38.4163894310 delta = 3.57511e-02
      iter     4 energy =  -38.4171436680 delta = 1.02895e-02
      iter     5 energy =  -38.4172227781 delta = 4.43592e-03
      iter     6 energy =  -38.4172297331 delta = 6.77638e-04
      iter     7 energy =  -38.4172305911 delta = 2.36563e-04
      iter     8 energy =  -38.4172306068 delta = 4.55043e-05
      iter     9 energy =  -38.4172306082 delta = 1.17598e-05
      iter    10 energy =  -38.4172306083 delta = 3.31045e-06

      HOMO is     1  B1 =   0.003456
      LUMO is     2  B2 =   0.699599

      total scf energy =  -38.4172306083

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using canonical orthogonalization.
        n(SO):            17     2     6    11
        Maximum orthogonalization residual = 6.22505
        Minimum orthogonalization residual = 0.00429792
        The number of electrons in the projected density = 7.99685

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = orthog_ch2zapt2v2006311ppgssc2vt0can
    restart_file  = orthog_ch2zapt2v2006311ppgssc2vt0can.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v2)
  Distribution of basis functions between nodes:
     36
   nproc  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      36       16       5       3      2      33     0     0  
  Memory available per node:      32000000 Bytes
  Total memory used per node:     105772 Bytes
  Memory required for one pass:   105772 Bytes
  Minimum memory required:        56908 Bytes
  Batch size:                     5
  npass = 1 rest = 0

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    6.0343091106

  iter     1 energy =  -38.8398822700 delta = 6.04468e-02
  iter     2 energy =  -38.9066718860 delta = 1.37403e-02
  iter     3 energy =  -38.9116810426 delta = 2.87260e-03
  iter     4 energy =  -38.9123295344 delta = 9.20194e-04
  iter     5 energy =  -38.9124918499 delta = 5.53707e-04
  iter     6 energy =  -38.9125063157 delta = 2.09056e-04
  iter     7 energy =  -38.9125071355 delta = 7.05150e-05
  iter     8 energy =  -38.9125071952 delta = 2.51840e-05
  iter     9 energy =  -38.9125072059 delta = 6.97317e-06
  iter    10 energy =  -38.9125072071 delta = 3.40597e-06
  iter    11 energy =  -38.9125072074 delta = 1.17635e-06
  iter    12 energy =  -38.9125072075 delta = 6.35537e-07
  iter    13 energy =  -38.9125072075 delta = 2.25244e-07
  iter    14 energy =  -38.9125072075 delta = 6.03063e-08
  iter    15 energy =  -38.9125072075 delta = 3.13348e-08

  HOMO is     1  B1 =  -0.110722
  LUMO is     4  A1 =   0.046998

  total scf energy =  -38.9125072075
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 36992
  Number of shell quartets for which AO integrals
  were computed: 34816
  ROHF energy [au]:                   -38.912507207495
  OPT1 energy [au]:                   -39.041206904942
  OPT2 second order correction [au]:   -0.121730663546
  OPT2 energy [au]:                   -39.034237871041
  ZAPT2 correlation energy [au]:       -0.120255610412
  ZAPT2 energy [au]:                  -39.032762817907

  Value of the MolecularEnergy:  -39.0327628179

  MBPT2:
    Function Parameters:
      value_accuracy    = 8.184632e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8600000000     0.6000000000]
           3     H [   -0.0000000000    -0.8600000000     0.6000000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10887    1    2         C-H
        STRE       s2     1.10887    1    3         C-H
      Bends:
        BEND       b1   101.71203    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 8.184632e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: CH2
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     C [    0.0000000000     0.0000000000    -0.1000000000]
             2     H [   -0.0000000000     0.8600000000     0.6000000000]
             3     H [   -0.0000000000    -0.8600000000     0.6000000000]
          }
        )
        Atomic Masses:
           12.00000    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 100
        density_reset_frequency = 10
        level_shift = 0.250000

      HSOSSCF Parameters:
        charge = 0
        ndocc = 3
        nsocc = 2
        docc = [ 2 0 0 1 ]
        socc = [ 1 0 1 0 ]


                                     CPU Wall
mpqc:                               2.11 2.08
  calc:                             1.87 1.83
    4. quart. tr.:                  0.01 0.01
    RS loop:                        1.02 1.03
      2. quart. tr.:                0.07 0.06
      3. quart. tr.:                0.00 0.01
      PQ loop:                      0.94 0.94
        1. quart. tr.:              0.18 0.14
        erep:                       0.70 0.68
      bzerofast trans_int1:         0.00 0.01
      bzerofast trans_int2:         0.00 0.00
    compute ecorr:                  0.00 0.00
      global sum mo_int_do_so_vir:  0.00 0.00
    global sum socc_sum:            0.00 0.00
    global sum trans_int4:          0.00 0.00
    vector:                         0.82 0.77
      density:                      0.03 0.01
      evals:                        0.02 0.03
      extrap:                       0.03 0.04
      fock:                         0.69 0.67
        start thread:               0.36 0.31
        stop thread:                0.00 0.02
  input:                            0.24 0.25
    vector:                         0.09 0.09
      density:                      0.01 0.00
      evals:                        0.01 0.01
      extrap:                       0.01 0.01
      fock:                         0.06 0.05
        start thread:               0.00 0.00
        stop thread:                0.00 0.00

  End Time: Sat Apr  6 14:13:37 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v2006311ppgssc2vt0can.qci0000644001335200001440000000141610250460751025756 0ustar  cljanssuserstest_basis:
6-311++G**
method:
zapt2v2
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0001
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
canonical
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v2006311ppgssc2vt0gs.in0000644001335200001440000000333010250460751025455 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = zapt
    algorithm = v2
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 3
      memory = 32000000
      orthog_method = gramschmidt
      lindep_tol = 0.0001
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 3
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v2006311ppgssc2vt0gs.out0000644001335200001440000002175410250460751025670 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:13:37 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0343091106

      iter     1 energy =  -38.1792911553 delta = 5.65162e-01
      iter     2 energy =  -38.4078199022 delta = 1.46736e-01
      iter     3 energy =  -38.4163894310 delta = 3.57511e-02
      iter     4 energy =  -38.4171436680 delta = 1.02895e-02
      iter     5 energy =  -38.4172227781 delta = 4.43592e-03
      iter     6 energy =  -38.4172297331 delta = 6.77638e-04
      iter     7 energy =  -38.4172305911 delta = 2.36563e-04
      iter     8 energy =  -38.4172306068 delta = 4.55043e-05
      iter     9 energy =  -38.4172306082 delta = 1.17598e-05
      iter    10 energy =  -38.4172306083 delta = 3.31045e-06

      HOMO is     1  B1 =   0.003456
      LUMO is     2  B2 =   0.699599

      total scf energy =  -38.4172306083

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using Gram-Schmidt orthogonalization.
        n(SO):            17     2     6    11
        Maximum orthogonalization residual = 1
        Minimum orthogonalization residual = 0.0112726
        The number of electrons in the projected density = 7.99685

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = orthog_ch2zapt2v2006311ppgssc2vt0gs
    restart_file  = orthog_ch2zapt2v2006311ppgssc2vt0gs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v2)
  Distribution of basis functions between nodes:
     36
   nproc  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      36       16       5       3      2      33     0     0  
  Memory available per node:      32000000 Bytes
  Total memory used per node:     105772 Bytes
  Memory required for one pass:   105772 Bytes
  Minimum memory required:        56908 Bytes
  Batch size:                     5
  npass = 1 rest = 0

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    6.0343091106

  iter     1 energy =  -38.8398822770 delta = 6.04468e-02
  iter     2 energy =  -38.9066718743 delta = 1.37402e-02
  iter     3 energy =  -38.9116810442 delta = 2.87261e-03
  iter     4 energy =  -38.9123295349 delta = 9.20192e-04
  iter     5 energy =  -38.9124918493 delta = 5.53702e-04
  iter     6 energy =  -38.9125063156 delta = 2.09058e-04
  iter     7 energy =  -38.9125071355 delta = 7.05150e-05
  iter     8 energy =  -38.9125071952 delta = 2.51847e-05
  iter     9 energy =  -38.9125072059 delta = 6.97299e-06
  iter    10 energy =  -38.9125072071 delta = 3.40598e-06
  iter    11 energy =  -38.9125072074 delta = 1.17628e-06
  iter    12 energy =  -38.9125072075 delta = 6.35567e-07
  iter    13 energy =  -38.9125072075 delta = 2.25266e-07
  iter    14 energy =  -38.9125072075 delta = 6.03197e-08
  iter    15 energy =  -38.9125072075 delta = 3.13544e-08

  HOMO is     1  B1 =  -0.110722
  LUMO is     4  A1 =   0.046998

  total scf energy =  -38.9125072075
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 36992
  Number of shell quartets for which AO integrals
  were computed: 34816
  ROHF energy [au]:                   -38.912507207495
  OPT1 energy [au]:                   -39.041206904940
  OPT2 second order correction [au]:   -0.121730663545
  OPT2 energy [au]:                   -39.034237871040
  ZAPT2 correlation energy [au]:       -0.120255610411
  ZAPT2 energy [au]:                  -39.032762817906

  Value of the MolecularEnergy:  -39.0327628179

  MBPT2:
    Function Parameters:
      value_accuracy    = 8.180351e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8600000000     0.6000000000]
           3     H [   -0.0000000000    -0.8600000000     0.6000000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10887    1    2         C-H
        STRE       s2     1.10887    1    3         C-H
      Bends:
        BEND       b1   101.71203    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 8.180351e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: CH2
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     C [    0.0000000000     0.0000000000    -0.1000000000]
             2     H [   -0.0000000000     0.8600000000     0.6000000000]
             3     H [   -0.0000000000    -0.8600000000     0.6000000000]
          }
        )
        Atomic Masses:
           12.00000    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 100
        density_reset_frequency = 10
        level_shift = 0.250000

      HSOSSCF Parameters:
        charge = 0
        ndocc = 3
        nsocc = 2
        docc = [ 2 0 0 1 ]
        socc = [ 1 0 1 0 ]


                                     CPU Wall
mpqc:                               2.04 2.08
  calc:                             1.80 1.83
    4. quart. tr.:                  0.01 0.01
    RS loop:                        1.03 1.03
      2. quart. tr.:                0.06 0.06
      3. quart. tr.:                0.02 0.01
      PQ loop:                      0.91 0.94
        1. quart. tr.:              0.11 0.14
        erep:                       0.61 0.69
      bzerofast trans_int1:         0.02 0.01
      bzerofast trans_int2:         0.00 0.00
    compute ecorr:                  0.00 0.00
      global sum mo_int_do_so_vir:  0.00 0.00
    global sum socc_sum:            0.00 0.00
    global sum trans_int4:          0.00 0.00
    vector:                         0.73 0.77
      density:                      0.00 0.01
      evals:                        0.02 0.03
      extrap:                       0.05 0.04
      fock:                         0.64 0.67
        start thread:               0.27 0.31
        stop thread:                0.00 0.01
  input:                            0.24 0.25
    vector:                         0.08 0.09
      density:                      0.00 0.00
      evals:                        0.01 0.01
      extrap:                       0.01 0.01
      fock:                         0.06 0.05
        start thread:               0.01 0.00
        stop thread:                0.00 0.00

  End Time: Sat Apr  6 14:13:39 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v2006311ppgssc2vt0gs.qci0000644001335200001440000000142010250460751025621 0ustar  cljanssuserstest_basis:
6-311++G**
method:
zapt2v2
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0001
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
gramschmidt
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v2006311ppgssc2vt0sym.in0000644001335200001440000000332610250460751025661 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = zapt
    algorithm = v2
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 3
      memory = 32000000
      orthog_method = symmetric
      lindep_tol = 0.0001
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 3
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v2006311ppgssc2vt0sym.out0000644001335200001440000002176210250460751026066 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:13:39 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0343091106

      iter     1 energy =  -38.1792911553 delta = 5.65162e-01
      iter     2 energy =  -38.4078199022 delta = 1.46736e-01
      iter     3 energy =  -38.4163894310 delta = 3.57511e-02
      iter     4 energy =  -38.4171436680 delta = 1.02895e-02
      iter     5 energy =  -38.4172227781 delta = 4.43592e-03
      iter     6 energy =  -38.4172297331 delta = 6.77638e-04
      iter     7 energy =  -38.4172305911 delta = 2.36563e-04
      iter     8 energy =  -38.4172306068 delta = 4.55043e-05
      iter     9 energy =  -38.4172306082 delta = 1.17598e-05
      iter    10 energy =  -38.4172306083 delta = 3.31045e-06

      HOMO is     1  B1 =   0.003456
      LUMO is     2  B2 =   0.699599

      total scf energy =  -38.4172306083

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(SO):            17     2     6    11
        Maximum orthogonalization residual = 6.22505
        Minimum orthogonalization residual = 0.00429792
        The number of electrons in the projected density = 7.99685

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = orthog_ch2zapt2v2006311ppgssc2vt0sym
    restart_file  = orthog_ch2zapt2v2006311ppgssc2vt0sym.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v2)
  Distribution of basis functions between nodes:
     36
   nproc  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      36       16       5       3      2      33     0     0  
  Memory available per node:      32000000 Bytes
  Total memory used per node:     105772 Bytes
  Memory required for one pass:   105772 Bytes
  Minimum memory required:        56908 Bytes
  Batch size:                     5
  npass = 1 rest = 0

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    6.0343091106

  iter     1 energy =  -38.8398822700 delta = 6.04468e-02
  iter     2 energy =  -38.9066718860 delta = 1.37403e-02
  iter     3 energy =  -38.9116810426 delta = 2.87260e-03
  iter     4 energy =  -38.9123295344 delta = 9.20194e-04
  iter     5 energy =  -38.9124918499 delta = 5.53707e-04
  iter     6 energy =  -38.9125063157 delta = 2.09056e-04
  iter     7 energy =  -38.9125071355 delta = 7.05150e-05
  iter     8 energy =  -38.9125071952 delta = 2.51840e-05
  iter     9 energy =  -38.9125072059 delta = 6.97317e-06
  iter    10 energy =  -38.9125072071 delta = 3.40597e-06
  iter    11 energy =  -38.9125072074 delta = 1.17635e-06
  iter    12 energy =  -38.9125072075 delta = 6.35537e-07
  iter    13 energy =  -38.9125072075 delta = 2.25244e-07
  iter    14 energy =  -38.9125072075 delta = 6.03063e-08
  iter    15 energy =  -38.9125072075 delta = 3.13348e-08

  HOMO is     1  B1 =  -0.110722
  LUMO is     4  A1 =   0.046998

  total scf energy =  -38.9125072075
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 36992
  Number of shell quartets for which AO integrals
  were computed: 34816
  ROHF energy [au]:                   -38.912507207495
  OPT1 energy [au]:                   -39.041206904942
  OPT2 second order correction [au]:   -0.121730663546
  OPT2 energy [au]:                   -39.034237871041
  ZAPT2 correlation energy [au]:       -0.120255610412
  ZAPT2 energy [au]:                  -39.032762817907

  Value of the MolecularEnergy:  -39.0327628179

  MBPT2:
    Function Parameters:
      value_accuracy    = 8.184634e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8600000000     0.6000000000]
           3     H [   -0.0000000000    -0.8600000000     0.6000000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10887    1    2         C-H
        STRE       s2     1.10887    1    3         C-H
      Bends:
        BEND       b1   101.71203    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 8.184634e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: CH2
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     C [    0.0000000000     0.0000000000    -0.1000000000]
             2     H [   -0.0000000000     0.8600000000     0.6000000000]
             3     H [   -0.0000000000    -0.8600000000     0.6000000000]
          }
        )
        Atomic Masses:
           12.00000    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 100
        density_reset_frequency = 10
        level_shift = 0.250000

      HSOSSCF Parameters:
        charge = 0
        ndocc = 3
        nsocc = 2
        docc = [ 2 0 0 1 ]
        socc = [ 1 0 1 0 ]


                                     CPU Wall
mpqc:                               2.02 2.08
  calc:                             1.78 1.83
    4. quart. tr.:                  0.01 0.01
    RS loop:                        1.03 1.03
      2. quart. tr.:                0.06 0.06
      3. quart. tr.:                0.00 0.01
      PQ loop:                      0.95 0.94
        1. quart. tr.:              0.12 0.14
        erep:                       0.72 0.69
      bzerofast trans_int1:         0.01 0.01
      bzerofast trans_int2:         0.00 0.00
    compute ecorr:                  0.00 0.00
      global sum mo_int_do_so_vir:  0.00 0.00
    global sum socc_sum:            0.00 0.00
    global sum trans_int4:          0.00 0.00
    vector:                         0.72 0.77
      density:                      0.00 0.01
      evals:                        0.00 0.03
      extrap:                       0.07 0.04
      fock:                         0.62 0.67
        start thread:               0.31 0.31
        stop thread:                0.00 0.02
  input:                            0.24 0.25
    vector:                         0.09 0.09
      density:                      0.01 0.00
      evals:                        0.01 0.01
      extrap:                       0.00 0.01
      fock:                         0.05 0.05
        start thread:               0.00 0.00
        stop thread:                0.00 0.00

  End Time: Sat Apr  6 14:13:41 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v2006311ppgssc2vt0sym.qci0000644001335200001440000000141610250460751026025 0ustar  cljanssuserstest_basis:
6-311++G**
method:
zapt2v2
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0001
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
symmetric
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v2006311ppgssc2vt1can.in0000644001335200001440000000332610250460751025613 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = zapt
    algorithm = v2
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 3
      memory = 32000000
      orthog_method = canonical
      lindep_tol = 0.0500
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 3
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v2006311ppgssc2vt1can.out0000644001335200001440000002173010250460751026013 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:13:41 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0343091106

      iter     1 energy =  -38.1792911553 delta = 5.65162e-01
      iter     2 energy =  -38.4078199022 delta = 1.46736e-01
      iter     3 energy =  -38.4163894310 delta = 3.57511e-02
      iter     4 energy =  -38.4171436680 delta = 1.02895e-02
      iter     5 energy =  -38.4172227781 delta = 4.43592e-03
      iter     6 energy =  -38.4172297331 delta = 6.77638e-04
      iter     7 energy =  -38.4172305911 delta = 2.36563e-04
      iter     8 energy =  -38.4172306068 delta = 4.55043e-05
      iter     9 energy =  -38.4172306082 delta = 1.17598e-05
      iter    10 energy =  -38.4172306083 delta = 3.31045e-06

      HOMO is     1  B1 =   0.003456
      LUMO is     2  B2 =   0.699599

      total scf energy =  -38.4172306083

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using canonical orthogonalization.
        n(SO):            17     2     6    11
        n(orthog SO):     11     2     5     6
        WARNING: 12 basis functions discarded.
        Maximum orthogonalization residual = 6.22505
        Minimum orthogonalization residual = 0.324953
        The number of electrons in the projected density = 7.96957

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = orthog_ch2zapt2v2006311ppgssc2vt1can
    restart_file  = orthog_ch2zapt2v2006311ppgssc2vt1can.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v2)
  Distribution of basis functions between nodes:
     36
   nproc  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      36       16       5       3      2      21     0     0  
  Memory available per node:      32000000 Bytes
  Total memory used per node:     76396 Bytes
  Memory required for one pass:   76396 Bytes
  Minimum memory required:        34828 Bytes
  Batch size:                     5
  npass = 1 rest = 0

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    6.0343091106

  iter     1 energy =  -38.7409371870 delta = 5.40488e-02
  iter     2 energy =  -38.7909104393 delta = 7.62952e-03
  iter     3 energy =  -38.7950663074 delta = 1.66284e-03
  iter     4 energy =  -38.7954882302 delta = 5.98436e-04
  iter     5 energy =  -38.7955261087 delta = 2.13149e-04
  iter     6 energy =  -38.7955273445 delta = 3.66655e-05
  iter     7 energy =  -38.7955274642 delta = 1.03546e-05
  iter     8 energy =  -38.7955274740 delta = 2.69715e-06
  iter     9 energy =  -38.7955274753 delta = 9.54387e-07
  iter    10 energy =  -38.7955274753 delta = 2.48648e-07
  iter    11 energy =  -38.7955274753 delta = 8.91209e-08
  iter    12 energy =  -38.7955274753 delta = 4.58670e-08
  iter    13 energy =  -38.7955274753 delta = 1.70783e-08

  HOMO is     1  B1 =  -0.121904
  LUMO is     4  A1 =   0.108669

  total scf energy =  -38.7955274753
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 36992
  Number of shell quartets for which AO integrals
  were computed: 34816
  ROHF energy [au]:                   -38.795527475323
  OPT1 energy [au]:                   -38.894144948962
  OPT2 second order correction [au]:   -0.092522513425
  OPT2 energy [au]:                   -38.888049988748
  ZAPT2 correlation energy [au]:       -0.091165055951
  ZAPT2 energy [au]:                  -38.886692531273

  Value of the MolecularEnergy:  -38.8866925313

  MBPT2:
    Function Parameters:
      value_accuracy    = 2.811814e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8600000000     0.6000000000]
           3     H [   -0.0000000000    -0.8600000000     0.6000000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10887    1    2         C-H
        STRE       s2     1.10887    1    3         C-H
      Bends:
        BEND       b1   101.71203    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 2.811814e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: CH2
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     C [    0.0000000000     0.0000000000    -0.1000000000]
             2     H [   -0.0000000000     0.8600000000     0.6000000000]
             3     H [   -0.0000000000    -0.8600000000     0.6000000000]
          }
        )
        Atomic Masses:
           12.00000    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 100
        density_reset_frequency = 10
        level_shift = 0.250000

      HSOSSCF Parameters:
        charge = 0
        ndocc = 3
        nsocc = 2
        docc = [ 2 0 0 1 ]
        socc = [ 1 0 1 0 ]


                                     CPU Wall
mpqc:                               1.93 1.95
  calc:                             1.69 1.70
    4. quart. tr.:                  0.00 0.00
    RS loop:                        1.01 1.01
      2. quart. tr.:                0.01 0.04
      3. quart. tr.:                0.00 0.01
      PQ loop:                      0.99 0.94
        1. quart. tr.:              0.18 0.14
        erep:                       0.67 0.69
      bzerofast trans_int1:         0.00 0.01
      bzerofast trans_int2:         0.00 0.00
    compute ecorr:                  0.00 0.00
      global sum mo_int_do_so_vir:  0.00 0.00
    global sum socc_sum:            0.00 0.00
    global sum trans_int4:          0.00 0.00
    vector:                         0.66 0.67
      density:                      0.00 0.01
      evals:                        0.02 0.02
      extrap:                       0.03 0.03
      fock:                         0.58 0.59
        start thread:               0.28 0.28
        stop thread:                0.00 0.02
  input:                            0.24 0.25
    vector:                         0.07 0.09
      density:                      0.00 0.00
      evals:                        0.01 0.01
      extrap:                       0.02 0.01
      fock:                         0.03 0.05
        start thread:               0.00 0.00
        stop thread:                0.00 0.00

  End Time: Sat Apr  6 14:13:43 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v2006311ppgssc2vt1can.qci0000644001335200001440000000141610250460751025757 0ustar  cljanssuserstest_basis:
6-311++G**
method:
zapt2v2
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0500
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
canonical
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v2006311ppgssc2vt1gs.in0000644001335200001440000000333010250460751025456 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = zapt
    algorithm = v2
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 3
      memory = 32000000
      orthog_method = gramschmidt
      lindep_tol = 0.0500
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 3
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v2006311ppgssc2vt1gs.out0000644001335200001440000002220010250460751025654 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:13:43 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0343091106

      iter     1 energy =  -38.1792911553 delta = 5.65162e-01
      iter     2 energy =  -38.4078199022 delta = 1.46736e-01
      iter     3 energy =  -38.4163894310 delta = 3.57511e-02
      iter     4 energy =  -38.4171436680 delta = 1.02895e-02
      iter     5 energy =  -38.4172227781 delta = 4.43592e-03
      iter     6 energy =  -38.4172297331 delta = 6.77638e-04
      iter     7 energy =  -38.4172305911 delta = 2.36563e-04
      iter     8 energy =  -38.4172306068 delta = 4.55043e-05
      iter     9 energy =  -38.4172306082 delta = 1.17598e-05
      iter    10 energy =  -38.4172306083 delta = 3.31045e-06

      HOMO is     1  B1 =   0.003456
      LUMO is     2  B2 =   0.699599

      total scf energy =  -38.4172306083

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using Gram-Schmidt orthogonalization.
        n(SO):            17     2     6    11
        n(orthog SO):     15     2     6     9
        WARNING: 4 basis functions discarded.
        Maximum orthogonalization residual = 1
        Minimum orthogonalization residual = 0.099075
        The number of electrons in the projected density = 7.99508

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = orthog_ch2zapt2v2006311ppgssc2vt1gs
    restart_file  = orthog_ch2zapt2v2006311ppgssc2vt1gs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v2)
  Distribution of basis functions between nodes:
     36
   nproc  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      36       16       5       3      2      29     0     0  
  Memory available per node:      32000000 Bytes
  Total memory used per node:     95468 Bytes
  Memory required for one pass:   95468 Bytes
  Minimum memory required:        49036 Bytes
  Batch size:                     5
  npass = 1 rest = 0

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    6.0343091106

  iter     1 energy =  -38.8396852755 delta = 6.04486e-02
  iter     2 energy =  -38.9047809135 delta = 1.22524e-02
  iter     3 energy =  -38.9100036096 delta = 3.01342e-03
  iter     4 energy =  -38.9107000631 delta = 1.00368e-03
  iter     5 energy =  -38.9108513856 delta = 5.53078e-04
  iter     6 energy =  -38.9108635224 delta = 1.76285e-04
  iter     7 energy =  -38.9108640924 delta = 4.03978e-05
  iter     8 energy =  -38.9108641394 delta = 1.15517e-05
  iter     9 energy =  -38.9108641434 delta = 4.45898e-06
  iter    10 energy =  -38.9108641441 delta = 1.83746e-06
  iter    11 energy =  -38.9108641442 delta = 7.04321e-07
  iter    12 energy =  -38.9108641442 delta = 2.79947e-07
  iter    13 energy =  -38.9108641442 delta = 1.17988e-07
  iter    14 energy =  -38.9108641442 delta = 6.32883e-08
  iter    15 energy =  -38.9108641442 delta = 2.57268e-08
  iter    16 energy =  -38.9108641442 delta = 1.17685e-08

  HOMO is     1  B1 =  -0.108610
  LUMO is     4  A1 =   0.097413

  total scf energy =  -38.9108641442
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 36992
  Number of shell quartets for which AO integrals
  were computed: 34816
  ROHF energy [au]:                   -38.910864144179
  OPT1 energy [au]:                   -39.038993320369
  OPT2 second order correction [au]:   -0.121220427554
  OPT2 energy [au]:                   -39.032084571733
  ZAPT2 correlation energy [au]:       -0.119783231888
  ZAPT2 energy [au]:                  -39.030647376067

  Value of the MolecularEnergy:  -39.0306473761

  MBPT2:
    Function Parameters:
      value_accuracy    = 5.553751e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8600000000     0.6000000000]
           3     H [   -0.0000000000    -0.8600000000     0.6000000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10887    1    2         C-H
        STRE       s2     1.10887    1    3         C-H
      Bends:
        BEND       b1   101.71203    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 5.553751e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: CH2
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     C [    0.0000000000     0.0000000000    -0.1000000000]
             2     H [   -0.0000000000     0.8600000000     0.6000000000]
             3     H [   -0.0000000000    -0.8600000000     0.6000000000]
          }
        )
        Atomic Masses:
           12.00000    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 100
        density_reset_frequency = 10
        level_shift = 0.250000

      HSOSSCF Parameters:
        charge = 0
        ndocc = 3
        nsocc = 2
        docc = [ 2 0 0 1 ]
        socc = [ 1 0 1 0 ]


                                     CPU Wall
mpqc:                               2.06 2.10
  calc:                             1.80 1.85
    4. quart. tr.:                  0.00 0.00
    RS loop:                        1.02 1.02
      2. quart. tr.:                0.09 0.06
      3. quart. tr.:                0.01 0.01
      PQ loop:                      0.91 0.94
        1. quart. tr.:              0.15 0.14
        erep:                       0.68 0.68
      bzerofast trans_int1:         0.01 0.00
      bzerofast trans_int2:         0.00 0.00
    compute ecorr:                  0.00 0.00
      global sum mo_int_do_so_vir:  0.00 0.00
    global sum socc_sum:            0.00 0.00
    global sum trans_int4:          0.00 0.00
    vector:                         0.76 0.81
      density:                      0.00 0.01
      evals:                        0.01 0.03
      extrap:                       0.07 0.04
      fock:                         0.64 0.70
        start thread:               0.29 0.32
        stop thread:                0.00 0.01
  input:                            0.25 0.25
    vector:                         0.08 0.09
      density:                      0.01 0.00
      evals:                        0.00 0.01
      extrap:                       0.00 0.01
      fock:                         0.07 0.06
        start thread:               0.00 0.00
        stop thread:                0.00 0.00

  End Time: Sat Apr  6 14:13:45 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v2006311ppgssc2vt1gs.qci0000644001335200001440000000142010250460751025622 0ustar  cljanssuserstest_basis:
6-311++G**
method:
zapt2v2
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0500
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
gramschmidt
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v2006311ppgssc2vt1sym.in0000644001335200001440000000332610250460751025662 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = zapt
    algorithm = v2
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 3
      memory = 32000000
      orthog_method = symmetric
      lindep_tol = 0.0500
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 3
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v2006311ppgssc2vt1sym.out0000644001335200001440000002233610250460751026065 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:13:46 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0343091106

      iter     1 energy =  -38.1792911553 delta = 5.65162e-01
      iter     2 energy =  -38.4078199022 delta = 1.46736e-01
      iter     3 energy =  -38.4163894310 delta = 3.57511e-02
      iter     4 energy =  -38.4171436680 delta = 1.02895e-02
      iter     5 energy =  -38.4172227781 delta = 4.43592e-03
      iter     6 energy =  -38.4172297331 delta = 6.77638e-04
      iter     7 energy =  -38.4172305911 delta = 2.36563e-04
      iter     8 energy =  -38.4172306068 delta = 4.55043e-05
      iter     9 energy =  -38.4172306082 delta = 1.17598e-05
      iter    10 energy =  -38.4172306083 delta = 3.31045e-06

      HOMO is     1  B1 =   0.003456
      LUMO is     2  B2 =   0.699599

      total scf energy =  -38.4172306083

      Projecting the guess density.

        The number of electrons in the guess density = 8
        WARNING: 12 basis functions ignored in symmetric orthogonalization.
        Using symmetric orthogonalization.
        n(SO):            17     2     6    11
        Maximum orthogonalization residual = 6.22505
        Minimum orthogonalization residual = 0.324953
        The number of electrons in the projected density = 7.96957

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = orthog_ch2zapt2v2006311ppgssc2vt1sym
    restart_file  = orthog_ch2zapt2v2006311ppgssc2vt1sym.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v2)
  Distribution of basis functions between nodes:
     36
   nproc  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      36       16       5       3      2      33     0     0  
  Memory available per node:      32000000 Bytes
  Total memory used per node:     105772 Bytes
  Memory required for one pass:   105772 Bytes
  Minimum memory required:        56908 Bytes
  Batch size:                     5
  npass = 1 rest = 0

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    6.0343091106

  iter     1 energy =  -38.7409371870 delta = 5.40488e-02
  iter     2 energy =  -38.7909104393 delta = 7.62952e-03
  iter     3 energy =  -38.7950663074 delta = 1.66284e-03
  iter     4 energy =  -38.7954882302 delta = 5.98436e-04
  iter     5 energy =  -38.7955261087 delta = 2.13149e-04
  iter     6 energy =  -38.7955273445 delta = 3.66655e-05
  iter     7 energy =  -38.7955274642 delta = 1.03546e-05
  iter     8 energy =  -38.7955274740 delta = 2.69715e-06
  iter     9 energy =  -38.7955274753 delta = 9.54387e-07
  iter    10 energy =  -38.7955274753 delta = 2.48648e-07
  iter    11 energy =  -38.7955274753 delta = 8.91209e-08
  iter    12 energy =  -38.7955274753 delta = 4.58670e-08
  iter    13 energy =  -38.7955274753 delta = 1.70783e-08

  HOMO is     1  B1 =  -0.121904
  LUMO is     2  B1 =  -0.000000

  total scf energy =  -38.7955274753
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 36992
  Number of shell quartets for which AO integrals
  were computed: 34816
  ROHF energy [au]:                   -38.795527475323
  OPT1 energy [au]:                   -38.894144948962
  OPT2 second order correction [au]:   -0.092522513425
  OPT2 energy [au]:                   -38.888049988748
  ZAPT2 correlation energy [au]:       -0.091165055951
  ZAPT2 energy [au]:                  -38.886692531273

  Value of the MolecularEnergy:  -38.8866925313

  MBPT2:
    Function Parameters:
      value_accuracy    = 2.811814e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8600000000     0.6000000000]
           3     H [   -0.0000000000    -0.8600000000     0.6000000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10887    1    2         C-H
        STRE       s2     1.10887    1    3         C-H
      Bends:
        BEND       b1   101.71203    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 2.811814e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: CH2
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     C [    0.0000000000     0.0000000000    -0.1000000000]
             2     H [   -0.0000000000     0.8600000000     0.6000000000]
             3     H [   -0.0000000000    -0.8600000000     0.6000000000]
          }
        )
        Atomic Masses:
           12.00000    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 100
        density_reset_frequency = 10
        level_shift = 0.250000

      HSOSSCF Parameters:
        charge = 0
        ndocc = 3
        nsocc = 2
        docc = [ 2 0 0 1 ]
        socc = [ 1 0 1 0 ]


                                     CPU Wall
mpqc:                               1.96 1.99
  calc:                             1.70 1.74
    4. quart. tr.:                  0.01 0.01
    RS loop:                        1.03 1.03
      2. quart. tr.:                0.06 0.06
      3. quart. tr.:                0.00 0.01
      PQ loop:                      0.95 0.94
        1. quart. tr.:              0.14 0.14
        erep:                       0.73 0.68
      bzerofast trans_int1:         0.01 0.00
      bzerofast trans_int2:         0.00 0.00
    compute ecorr:                  0.00 0.00
      global sum mo_int_do_so_vir:  0.00 0.00
    global sum socc_sum:            0.00 0.00
    global sum trans_int4:          0.00 0.00
    vector:                         0.64 0.68
      density:                      0.02 0.01
      evals:                        0.03 0.02
      extrap:                       0.03 0.03
      fock:                         0.55 0.59
        start thread:               0.26 0.28
        stop thread:                0.00 0.01
  input:                            0.26 0.25
    vector:                         0.09 0.09
      density:                      0.01 0.00
      evals:                        0.00 0.01
      extrap:                       0.01 0.01
      fock:                         0.06 0.05
        start thread:               0.00 0.00
        stop thread:                0.00 0.00

  End Time: Sat Apr  6 14:13:48 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v2006311ppgssc2vt1sym.qci0000644001335200001440000000141610250460751026026 0ustar  cljanssuserstest_basis:
6-311++G**
method:
zapt2v2
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0500
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
symmetric
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v2lb006311ppgssc2vt0can.in0000644001335200001440000000333010250460751026123 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = zapt
    algorithm = v2lb
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 3
      memory = 32000000
      orthog_method = canonical
      lindep_tol = 0.0001
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 3
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v2lb006311ppgssc2vt0can.out0000644001335200001440000002171610250460751026334 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:13:48 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0343091106

      iter     1 energy =  -38.1792911553 delta = 5.65162e-01
      iter     2 energy =  -38.4078199022 delta = 1.46736e-01
      iter     3 energy =  -38.4163894310 delta = 3.57511e-02
      iter     4 energy =  -38.4171436680 delta = 1.02895e-02
      iter     5 energy =  -38.4172227781 delta = 4.43592e-03
      iter     6 energy =  -38.4172297331 delta = 6.77638e-04
      iter     7 energy =  -38.4172305911 delta = 2.36563e-04
      iter     8 energy =  -38.4172306068 delta = 4.55043e-05
      iter     9 energy =  -38.4172306082 delta = 1.17598e-05
      iter    10 energy =  -38.4172306083 delta = 3.31045e-06

      HOMO is     1  B1 =   0.003456
      LUMO is     2  B2 =   0.699599

      total scf energy =  -38.4172306083

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using canonical orthogonalization.
        n(SO):            17     2     6    11
        Maximum orthogonalization residual = 6.22505
        Minimum orthogonalization residual = 0.00429792
        The number of electrons in the projected density = 7.99685

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = orthog_ch2zapt2v2lb006311ppgssc2vt0can
    restart_file  = orthog_ch2zapt2v2lb006311ppgssc2vt0can.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2v2lb)
  nproc = 1
  Distribution of basis functions between nodes:
     36
  New distribution of basis functions between nodes:
     36
  Computed batchsize: 5
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      0     36       16       5       3      2      33     0     0  
  Using 32000000 bytes of memory
  Memory allocated: 32000000
  Memory used     : 211820.000000

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    6.0343091106

  iter     1 energy =  -38.8398822700 delta = 6.04468e-02
  iter     2 energy =  -38.9066718860 delta = 1.37403e-02
  iter     3 energy =  -38.9116810426 delta = 2.87260e-03
  iter     4 energy =  -38.9123295344 delta = 9.20194e-04
  iter     5 energy =  -38.9124918499 delta = 5.53707e-04
  iter     6 energy =  -38.9125063157 delta = 2.09056e-04
  iter     7 energy =  -38.9125071355 delta = 7.05150e-05
  iter     8 energy =  -38.9125071952 delta = 2.51840e-05
  iter     9 energy =  -38.9125072059 delta = 6.97317e-06
  iter    10 energy =  -38.9125072071 delta = 3.40597e-06
  iter    11 energy =  -38.9125072074 delta = 1.17635e-06
  iter    12 energy =  -38.9125072075 delta = 6.35537e-07
  iter    13 energy =  -38.9125072075 delta = 2.25244e-07
  iter    14 energy =  -38.9125072075 delta = 6.03063e-08
  iter    15 energy =  -38.9125072075 delta = 3.13348e-08

  HOMO is     1  B1 =  -0.110722
  LUMO is     4  A1 =   0.046998

  total scf energy =  -38.9125072075
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 36992
  Number of shell quartets for which AO integrals
  were computed: 34816
  ROHF energy [au]:                   -38.912507207495
  OPT1 energy [au]:                   -39.041206904942
  OPT2 second order correction [au]:   -0.121730663546
  OPT2 energy [au]:                   -39.034237871041
  ZAPT2 correlation energy [au]:       -0.120255610412
  ZAPT2 energy [au]:                  -39.032762817907

  Value of the MolecularEnergy:  -39.0327628179

  MBPT2:
    Function Parameters:
      value_accuracy    = 8.184632e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8600000000     0.6000000000]
           3     H [   -0.0000000000    -0.8600000000     0.6000000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10887    1    2         C-H
        STRE       s2     1.10887    1    3         C-H
      Bends:
        BEND       b1   101.71203    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 8.184632e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: CH2
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     C [    0.0000000000     0.0000000000    -0.1000000000]
             2     H [   -0.0000000000     0.8600000000     0.6000000000]
             3     H [   -0.0000000000    -0.8600000000     0.6000000000]
          }
        )
        Atomic Masses:
           12.00000    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 100
        density_reset_frequency = 10
        level_shift = 0.250000

      HSOSSCF Parameters:
        charge = 0
        ndocc = 3
        nsocc = 2
        docc = [ 2 0 0 1 ]
        socc = [ 1 0 1 0 ]


                                     CPU Wall
mpqc:                               2.20 2.21
  calc:                             1.95 1.96
    4. quart. tr.:                  0.01 0.00
    RS loop:                        1.16 1.16
      2. quart. tr.:                0.05 0.06
      3. quart. tr.:                0.00 0.01
      PQ loop:                      1.10 1.07
        1. quart. tr.:              0.33 0.27
        erep:                       0.67 0.69
      bzerofast trans_int1:         0.01 0.01
      bzerofast trans_int2:         0.00 0.00
    compute ecorr:                  0.00 0.00
      global sum mo_int_do_so_vir:  0.00 0.00
    global sum socc_sum:            0.00 0.00
    global sum trans_int4:          0.00 0.00
    vector:                         0.76 0.77
      density:                      0.03 0.01
      evals:                        0.00 0.03
      extrap:                       0.05 0.04
      fock:                         0.64 0.67
        start thread:               0.34 0.31
        stop thread:                0.00 0.02
  input:                            0.25 0.25
    vector:                         0.09 0.09
      density:                      0.01 0.00
      evals:                        0.01 0.01
      extrap:                       0.01 0.01
      fock:                         0.06 0.05
        start thread:               0.00 0.00
        stop thread:                0.00 0.00

  End Time: Sat Apr  6 14:13:50 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v2lb006311ppgssc2vt0can.qci0000644001335200001440000000142010250460751026267 0ustar  cljanssuserstest_basis:
6-311++G**
method:
zapt2v2lb
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0001
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
canonical
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v2lb006311ppgssc2vt0gs.in0000644001335200001440000000333210250460751025775 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = zapt
    algorithm = v2lb
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 3
      memory = 32000000
      orthog_method = gramschmidt
      lindep_tol = 0.0001
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 3
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v2lb006311ppgssc2vt0gs.out0000644001335200001440000002171010250460751026176 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:13:50 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0343091106

      iter     1 energy =  -38.1792911553 delta = 5.65162e-01
      iter     2 energy =  -38.4078199022 delta = 1.46736e-01
      iter     3 energy =  -38.4163894310 delta = 3.57511e-02
      iter     4 energy =  -38.4171436680 delta = 1.02895e-02
      iter     5 energy =  -38.4172227781 delta = 4.43592e-03
      iter     6 energy =  -38.4172297331 delta = 6.77638e-04
      iter     7 energy =  -38.4172305911 delta = 2.36563e-04
      iter     8 energy =  -38.4172306068 delta = 4.55043e-05
      iter     9 energy =  -38.4172306082 delta = 1.17598e-05
      iter    10 energy =  -38.4172306083 delta = 3.31045e-06

      HOMO is     1  B1 =   0.003456
      LUMO is     2  B2 =   0.699599

      total scf energy =  -38.4172306083

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using Gram-Schmidt orthogonalization.
        n(SO):            17     2     6    11
        Maximum orthogonalization residual = 1
        Minimum orthogonalization residual = 0.0112726
        The number of electrons in the projected density = 7.99685

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = orthog_ch2zapt2v2lb006311ppgssc2vt0gs
    restart_file  = orthog_ch2zapt2v2lb006311ppgssc2vt0gs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2v2lb)
  nproc = 1
  Distribution of basis functions between nodes:
     36
  New distribution of basis functions between nodes:
     36
  Computed batchsize: 5
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      0     36       16       5       3      2      33     0     0  
  Using 32000000 bytes of memory
  Memory allocated: 32000000
  Memory used     : 211820.000000

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    6.0343091106

  iter     1 energy =  -38.8398822770 delta = 6.04468e-02
  iter     2 energy =  -38.9066718743 delta = 1.37402e-02
  iter     3 energy =  -38.9116810442 delta = 2.87261e-03
  iter     4 energy =  -38.9123295349 delta = 9.20192e-04
  iter     5 energy =  -38.9124918493 delta = 5.53702e-04
  iter     6 energy =  -38.9125063156 delta = 2.09058e-04
  iter     7 energy =  -38.9125071355 delta = 7.05150e-05
  iter     8 energy =  -38.9125071952 delta = 2.51847e-05
  iter     9 energy =  -38.9125072059 delta = 6.97299e-06
  iter    10 energy =  -38.9125072071 delta = 3.40598e-06
  iter    11 energy =  -38.9125072074 delta = 1.17628e-06
  iter    12 energy =  -38.9125072075 delta = 6.35567e-07
  iter    13 energy =  -38.9125072075 delta = 2.25266e-07
  iter    14 energy =  -38.9125072075 delta = 6.03197e-08
  iter    15 energy =  -38.9125072075 delta = 3.13544e-08

  HOMO is     1  B1 =  -0.110722
  LUMO is     4  A1 =   0.046998

  total scf energy =  -38.9125072075
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 36992
  Number of shell quartets for which AO integrals
  were computed: 34816
  ROHF energy [au]:                   -38.912507207495
  OPT1 energy [au]:                   -39.041206904940
  OPT2 second order correction [au]:   -0.121730663545
  OPT2 energy [au]:                   -39.034237871040
  ZAPT2 correlation energy [au]:       -0.120255610411
  ZAPT2 energy [au]:                  -39.032762817906

  Value of the MolecularEnergy:  -39.0327628179

  MBPT2:
    Function Parameters:
      value_accuracy    = 8.180351e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8600000000     0.6000000000]
           3     H [   -0.0000000000    -0.8600000000     0.6000000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10887    1    2         C-H
        STRE       s2     1.10887    1    3         C-H
      Bends:
        BEND       b1   101.71203    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 8.180351e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: CH2
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     C [    0.0000000000     0.0000000000    -0.1000000000]
             2     H [   -0.0000000000     0.8600000000     0.6000000000]
             3     H [   -0.0000000000    -0.8600000000     0.6000000000]
          }
        )
        Atomic Masses:
           12.00000    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 100
        density_reset_frequency = 10
        level_shift = 0.250000

      HSOSSCF Parameters:
        charge = 0
        ndocc = 3
        nsocc = 2
        docc = [ 2 0 0 1 ]
        socc = [ 1 0 1 0 ]


                                     CPU Wall
mpqc:                               2.23 2.21
  calc:                             1.99 1.96
    4. quart. tr.:                  0.01 0.00
    RS loop:                        1.16 1.16
      2. quart. tr.:                0.04 0.06
      3. quart. tr.:                0.00 0.01
      PQ loop:                      1.11 1.08
        1. quart. tr.:              0.29 0.27
        erep:                       0.73 0.69
      bzerofast trans_int1:         0.00 0.01
      bzerofast trans_int2:         0.00 0.00
    compute ecorr:                  0.00 0.00
      global sum mo_int_do_so_vir:  0.00 0.00
    global sum socc_sum:            0.00 0.00
    global sum trans_int4:          0.00 0.00
    vector:                         0.80 0.77
      density:                      0.00 0.01
      evals:                        0.05 0.03
      extrap:                       0.03 0.04
      fock:                         0.70 0.67
        start thread:               0.35 0.31
        stop thread:                0.00 0.02
  input:                            0.24 0.25
    vector:                         0.09 0.09
      density:                      0.00 0.00
      evals:                        0.01 0.01
      extrap:                       0.01 0.01
      fock:                         0.05 0.05
        start thread:               0.00 0.00
        stop thread:                0.00 0.00

  End Time: Sat Apr  6 14:13:52 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v2lb006311ppgssc2vt0gs.qci0000644001335200001440000000142210250460751026141 0ustar  cljanssuserstest_basis:
6-311++G**
method:
zapt2v2lb
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0001
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
gramschmidt
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v2lb006311ppgssc2vt0sym.in0000644001335200001440000000333010250460751026172 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = zapt
    algorithm = v2lb
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 3
      memory = 32000000
      orthog_method = symmetric
      lindep_tol = 0.0001
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 3
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ohfs6311ppgssc2vt0gs.in0000644001335200001440000000312510250460752024604 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    orthog_method = gramschmidt
    lindep_tol = 0.0001
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v2lb006311ppgssc2vt0sym.out0000644001335200001440000002171610250460751026403 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:13:52 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0343091106

      iter     1 energy =  -38.1792911553 delta = 5.65162e-01
      iter     2 energy =  -38.4078199022 delta = 1.46736e-01
      iter     3 energy =  -38.4163894310 delta = 3.57511e-02
      iter     4 energy =  -38.4171436680 delta = 1.02895e-02
      iter     5 energy =  -38.4172227781 delta = 4.43592e-03
      iter     6 energy =  -38.4172297331 delta = 6.77638e-04
      iter     7 energy =  -38.4172305911 delta = 2.36563e-04
      iter     8 energy =  -38.4172306068 delta = 4.55043e-05
      iter     9 energy =  -38.4172306082 delta = 1.17598e-05
      iter    10 energy =  -38.4172306083 delta = 3.31045e-06

      HOMO is     1  B1 =   0.003456
      LUMO is     2  B2 =   0.699599

      total scf energy =  -38.4172306083

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(SO):            17     2     6    11
        Maximum orthogonalization residual = 6.22505
        Minimum orthogonalization residual = 0.00429792
        The number of electrons in the projected density = 7.99685

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = orthog_ch2zapt2v2lb006311ppgssc2vt0sym
    restart_file  = orthog_ch2zapt2v2lb006311ppgssc2vt0sym.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2v2lb)
  nproc = 1
  Distribution of basis functions between nodes:
     36
  New distribution of basis functions between nodes:
     36
  Computed batchsize: 5
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      0     36       16       5       3      2      33     0     0  
  Using 32000000 bytes of memory
  Memory allocated: 32000000
  Memory used     : 211820.000000

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    6.0343091106

  iter     1 energy =  -38.8398822700 delta = 6.04468e-02
  iter     2 energy =  -38.9066718860 delta = 1.37403e-02
  iter     3 energy =  -38.9116810426 delta = 2.87260e-03
  iter     4 energy =  -38.9123295344 delta = 9.20194e-04
  iter     5 energy =  -38.9124918499 delta = 5.53707e-04
  iter     6 energy =  -38.9125063157 delta = 2.09056e-04
  iter     7 energy =  -38.9125071355 delta = 7.05150e-05
  iter     8 energy =  -38.9125071952 delta = 2.51840e-05
  iter     9 energy =  -38.9125072059 delta = 6.97317e-06
  iter    10 energy =  -38.9125072071 delta = 3.40597e-06
  iter    11 energy =  -38.9125072074 delta = 1.17635e-06
  iter    12 energy =  -38.9125072075 delta = 6.35537e-07
  iter    13 energy =  -38.9125072075 delta = 2.25244e-07
  iter    14 energy =  -38.9125072075 delta = 6.03063e-08
  iter    15 energy =  -38.9125072075 delta = 3.13348e-08

  HOMO is     1  B1 =  -0.110722
  LUMO is     4  A1 =   0.046998

  total scf energy =  -38.9125072075
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 36992
  Number of shell quartets for which AO integrals
  were computed: 34816
  ROHF energy [au]:                   -38.912507207495
  OPT1 energy [au]:                   -39.041206904942
  OPT2 second order correction [au]:   -0.121730663546
  OPT2 energy [au]:                   -39.034237871041
  ZAPT2 correlation energy [au]:       -0.120255610412
  ZAPT2 energy [au]:                  -39.032762817907

  Value of the MolecularEnergy:  -39.0327628179

  MBPT2:
    Function Parameters:
      value_accuracy    = 8.184634e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8600000000     0.6000000000]
           3     H [   -0.0000000000    -0.8600000000     0.6000000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10887    1    2         C-H
        STRE       s2     1.10887    1    3         C-H
      Bends:
        BEND       b1   101.71203    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 8.184634e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: CH2
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     C [    0.0000000000     0.0000000000    -0.1000000000]
             2     H [   -0.0000000000     0.8600000000     0.6000000000]
             3     H [   -0.0000000000    -0.8600000000     0.6000000000]
          }
        )
        Atomic Masses:
           12.00000    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 100
        density_reset_frequency = 10
        level_shift = 0.250000

      HSOSSCF Parameters:
        charge = 0
        ndocc = 3
        nsocc = 2
        docc = [ 2 0 0 1 ]
        socc = [ 1 0 1 0 ]


                                     CPU Wall
mpqc:                               2.16 2.22
  calc:                             1.92 1.97
    4. quart. tr.:                  0.00 0.00
    RS loop:                        1.17 1.17
      2. quart. tr.:                0.08 0.06
      3. quart. tr.:                0.01 0.01
      PQ loop:                      1.08 1.08
        1. quart. tr.:              0.23 0.28
        erep:                       0.70 0.69
      bzerofast trans_int1:         0.00 0.01
      bzerofast trans_int2:         0.00 0.00
    compute ecorr:                  0.01 0.00
      global sum mo_int_do_so_vir:  0.00 0.00
    global sum socc_sum:            0.00 0.00
    global sum trans_int4:          0.00 0.00
    vector:                         0.71 0.77
      density:                      0.00 0.01
      evals:                        0.04 0.03
      extrap:                       0.03 0.04
      fock:                         0.63 0.67
        start thread:               0.27 0.31
        stop thread:                0.00 0.02
  input:                            0.24 0.25
    vector:                         0.08 0.09
      density:                      0.00 0.00
      evals:                        0.01 0.01
      extrap:                       0.01 0.01
      fock:                         0.06 0.05
        start thread:               0.00 0.00
        stop thread:                0.00 0.00

  End Time: Sat Apr  6 14:13:54 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v2lb006311ppgssc2vt0sym.qci0000644001335200001440000000142010250460751026336 0ustar  cljanssuserstest_basis:
6-311++G**
method:
zapt2v2lb
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0001
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
symmetric
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v2lb006311ppgssc2vt1can.in0000644001335200001440000000333010250460751026124 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = zapt
    algorithm = v2lb
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 3
      memory = 32000000
      orthog_method = canonical
      lindep_tol = 0.0500
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 3
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v2lb006311ppgssc2vt1can.out0000644001335200001440000002166610250460751026341 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:13:54 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0343091106

      iter     1 energy =  -38.1792911553 delta = 5.65162e-01
      iter     2 energy =  -38.4078199022 delta = 1.46736e-01
      iter     3 energy =  -38.4163894310 delta = 3.57511e-02
      iter     4 energy =  -38.4171436680 delta = 1.02895e-02
      iter     5 energy =  -38.4172227781 delta = 4.43592e-03
      iter     6 energy =  -38.4172297331 delta = 6.77638e-04
      iter     7 energy =  -38.4172305911 delta = 2.36563e-04
      iter     8 energy =  -38.4172306068 delta = 4.55043e-05
      iter     9 energy =  -38.4172306082 delta = 1.17598e-05
      iter    10 energy =  -38.4172306083 delta = 3.31045e-06

      HOMO is     1  B1 =   0.003456
      LUMO is     2  B2 =   0.699599

      total scf energy =  -38.4172306083

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using canonical orthogonalization.
        n(SO):            17     2     6    11
        n(orthog SO):     11     2     5     6
        WARNING: 12 basis functions discarded.
        Maximum orthogonalization residual = 6.22505
        Minimum orthogonalization residual = 0.324953
        The number of electrons in the projected density = 7.96957

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = orthog_ch2zapt2v2lb006311ppgssc2vt1can
    restart_file  = orthog_ch2zapt2v2lb006311ppgssc2vt1can.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2v2lb)
  nproc = 1
  Distribution of basis functions between nodes:
     36
  New distribution of basis functions between nodes:
     36
  Computed batchsize: 5
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      0     36       16       5       3      2      21     0     0  
  Using 32000000 bytes of memory
  Memory allocated: 32000000
  Memory used     : 144428.000000

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    6.0343091106

  iter     1 energy =  -38.7409371870 delta = 5.40488e-02
  iter     2 energy =  -38.7909104393 delta = 7.62952e-03
  iter     3 energy =  -38.7950663074 delta = 1.66284e-03
  iter     4 energy =  -38.7954882302 delta = 5.98436e-04
  iter     5 energy =  -38.7955261087 delta = 2.13149e-04
  iter     6 energy =  -38.7955273445 delta = 3.66655e-05
  iter     7 energy =  -38.7955274642 delta = 1.03546e-05
  iter     8 energy =  -38.7955274740 delta = 2.69715e-06
  iter     9 energy =  -38.7955274753 delta = 9.54387e-07
  iter    10 energy =  -38.7955274753 delta = 2.48648e-07
  iter    11 energy =  -38.7955274753 delta = 8.91209e-08
  iter    12 energy =  -38.7955274753 delta = 4.58670e-08
  iter    13 energy =  -38.7955274753 delta = 1.70783e-08

  HOMO is     1  B1 =  -0.121904
  LUMO is     4  A1 =   0.108669

  total scf energy =  -38.7955274753
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 36992
  Number of shell quartets for which AO integrals
  were computed: 34816
  ROHF energy [au]:                   -38.795527475323
  OPT1 energy [au]:                   -38.894144948962
  OPT2 second order correction [au]:   -0.092522513425
  OPT2 energy [au]:                   -38.888049988748
  ZAPT2 correlation energy [au]:       -0.091165055951
  ZAPT2 energy [au]:                  -38.886692531273

  Value of the MolecularEnergy:  -38.8866925313

  MBPT2:
    Function Parameters:
      value_accuracy    = 2.811814e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8600000000     0.6000000000]
           3     H [   -0.0000000000    -0.8600000000     0.6000000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10887    1    2         C-H
        STRE       s2     1.10887    1    3         C-H
      Bends:
        BEND       b1   101.71203    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 2.811814e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: CH2
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     C [    0.0000000000     0.0000000000    -0.1000000000]
             2     H [   -0.0000000000     0.8600000000     0.6000000000]
             3     H [   -0.0000000000    -0.8600000000     0.6000000000]
          }
        )
        Atomic Masses:
           12.00000    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 100
        density_reset_frequency = 10
        level_shift = 0.250000

      HSOSSCF Parameters:
        charge = 0
        ndocc = 3
        nsocc = 2
        docc = [ 2 0 0 1 ]
        socc = [ 1 0 1 0 ]


                                     CPU Wall
mpqc:                               2.03 2.07
  calc:                             1.79 1.82
    4. quart. tr.:                  0.01 0.00
    RS loop:                        1.12 1.13
      2. quart. tr.:                0.02 0.04
      3. quart. tr.:                0.00 0.01
      PQ loop:                      1.09 1.07
        1. quart. tr.:              0.32 0.27
        erep:                       0.72 0.68
      bzerofast trans_int1:         0.01 0.00
      bzerofast trans_int2:         0.00 0.00
    compute ecorr:                  0.00 0.00
      global sum mo_int_do_so_vir:  0.00 0.00
    global sum socc_sum:            0.00 0.00
    global sum trans_int4:          0.00 0.00
    vector:                         0.64 0.67
      density:                      0.01 0.01
      evals:                        0.02 0.02
      extrap:                       0.03 0.03
      fock:                         0.56 0.59
        start thread:               0.27 0.28
        stop thread:                0.00 0.01
  input:                            0.24 0.25
    vector:                         0.09 0.09
      density:                      0.00 0.00
      evals:                        0.01 0.01
      extrap:                       0.01 0.01
      fock:                         0.05 0.05
        start thread:               0.00 0.00
        stop thread:                0.00 0.00

  End Time: Sat Apr  6 14:13:56 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v2lb006311ppgssc2vt1can.qci0000644001335200001440000000142010250460751026270 0ustar  cljanssuserstest_basis:
6-311++G**
method:
zapt2v2lb
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0500
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
canonical
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v2lb006311ppgssc2vt1gs.in0000644001335200001440000000333210250460751025776 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = zapt
    algorithm = v2lb
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 3
      memory = 32000000
      orthog_method = gramschmidt
      lindep_tol = 0.0500
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 3
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v2lb006311ppgssc2vt1gs.out0000644001335200001440000002213610250460751026202 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:13:56 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0343091106

      iter     1 energy =  -38.1792911553 delta = 5.65162e-01
      iter     2 energy =  -38.4078199022 delta = 1.46736e-01
      iter     3 energy =  -38.4163894310 delta = 3.57511e-02
      iter     4 energy =  -38.4171436680 delta = 1.02895e-02
      iter     5 energy =  -38.4172227781 delta = 4.43592e-03
      iter     6 energy =  -38.4172297331 delta = 6.77638e-04
      iter     7 energy =  -38.4172305911 delta = 2.36563e-04
      iter     8 energy =  -38.4172306068 delta = 4.55043e-05
      iter     9 energy =  -38.4172306082 delta = 1.17598e-05
      iter    10 energy =  -38.4172306083 delta = 3.31045e-06

      HOMO is     1  B1 =   0.003456
      LUMO is     2  B2 =   0.699599

      total scf energy =  -38.4172306083

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using Gram-Schmidt orthogonalization.
        n(SO):            17     2     6    11
        n(orthog SO):     15     2     6     9
        WARNING: 4 basis functions discarded.
        Maximum orthogonalization residual = 1
        Minimum orthogonalization residual = 0.099075
        The number of electrons in the projected density = 7.99508

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = orthog_ch2zapt2v2lb006311ppgssc2vt1gs
    restart_file  = orthog_ch2zapt2v2lb006311ppgssc2vt1gs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2v2lb)
  nproc = 1
  Distribution of basis functions between nodes:
     36
  New distribution of basis functions between nodes:
     36
  Computed batchsize: 5
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      0     36       16       5       3      2      29     0     0  
  Using 32000000 bytes of memory
  Memory allocated: 32000000
  Memory used     : 188844.000000

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    6.0343091106

  iter     1 energy =  -38.8396852755 delta = 6.04486e-02
  iter     2 energy =  -38.9047809135 delta = 1.22524e-02
  iter     3 energy =  -38.9100036096 delta = 3.01342e-03
  iter     4 energy =  -38.9107000631 delta = 1.00368e-03
  iter     5 energy =  -38.9108513856 delta = 5.53078e-04
  iter     6 energy =  -38.9108635224 delta = 1.76285e-04
  iter     7 energy =  -38.9108640924 delta = 4.03978e-05
  iter     8 energy =  -38.9108641394 delta = 1.15517e-05
  iter     9 energy =  -38.9108641434 delta = 4.45898e-06
  iter    10 energy =  -38.9108641441 delta = 1.83746e-06
  iter    11 energy =  -38.9108641442 delta = 7.04321e-07
  iter    12 energy =  -38.9108641442 delta = 2.79947e-07
  iter    13 energy =  -38.9108641442 delta = 1.17988e-07
  iter    14 energy =  -38.9108641442 delta = 6.32883e-08
  iter    15 energy =  -38.9108641442 delta = 2.57268e-08
  iter    16 energy =  -38.9108641442 delta = 1.17685e-08

  HOMO is     1  B1 =  -0.108610
  LUMO is     4  A1 =   0.097413

  total scf energy =  -38.9108641442
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 36992
  Number of shell quartets for which AO integrals
  were computed: 34816
  ROHF energy [au]:                   -38.910864144179
  OPT1 energy [au]:                   -39.038993320369
  OPT2 second order correction [au]:   -0.121220427554
  OPT2 energy [au]:                   -39.032084571733
  ZAPT2 correlation energy [au]:       -0.119783231888
  ZAPT2 energy [au]:                  -39.030647376067

  Value of the MolecularEnergy:  -39.0306473761

  MBPT2:
    Function Parameters:
      value_accuracy    = 5.553751e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8600000000     0.6000000000]
           3     H [   -0.0000000000    -0.8600000000     0.6000000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10887    1    2         C-H
        STRE       s2     1.10887    1    3         C-H
      Bends:
        BEND       b1   101.71203    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 5.553751e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: CH2
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     C [    0.0000000000     0.0000000000    -0.1000000000]
             2     H [   -0.0000000000     0.8600000000     0.6000000000]
             3     H [   -0.0000000000    -0.8600000000     0.6000000000]
          }
        )
        Atomic Masses:
           12.00000    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 100
        density_reset_frequency = 10
        level_shift = 0.250000

      HSOSSCF Parameters:
        charge = 0
        ndocc = 3
        nsocc = 2
        docc = [ 2 0 0 1 ]
        socc = [ 1 0 1 0 ]


                                     CPU Wall
mpqc:                               2.27 2.24
  calc:                             2.02 1.98
    4. quart. tr.:                  0.00 0.00
    RS loop:                        1.15 1.15
      2. quart. tr.:                0.05 0.06
      3. quart. tr.:                0.01 0.01
      PQ loop:                      1.08 1.07
        1. quart. tr.:              0.25 0.27
        erep:                       0.65 0.69
      bzerofast trans_int1:         0.00 0.01
      bzerofast trans_int2:         0.00 0.00
    compute ecorr:                  0.00 0.00
      global sum mo_int_do_so_vir:  0.00 0.00
    global sum socc_sum:            0.00 0.00
    global sum trans_int4:          0.00 0.00
    vector:                         0.85 0.81
      density:                      0.01 0.01
      evals:                        0.02 0.02
      extrap:                       0.07 0.04
      fock:                         0.70 0.70
        start thread:               0.35 0.32
        stop thread:                0.00 0.01
  input:                            0.24 0.25
    vector:                         0.08 0.09
      density:                      0.01 0.00
      evals:                        0.02 0.01
      extrap:                       0.00 0.01
      fock:                         0.05 0.05
        start thread:               0.00 0.00
        stop thread:                0.00 0.00

  End Time: Sat Apr  6 14:13:59 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v2lb006311ppgssc2vt1gs.qci0000644001335200001440000000142210250460751026142 0ustar  cljanssuserstest_basis:
6-311++G**
method:
zapt2v2lb
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0500
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
gramschmidt
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v2lb006311ppgssc2vt1sym.in0000644001335200001440000000333010250460751026173 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.860000000000     0.600000000000 ]
     H     [     0.000000000000    -0.860000000000     0.600000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = zapt
    algorithm = v2lb
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 3
      memory = 32000000
      orthog_method = symmetric
      lindep_tol = 0.0500
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 3
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v2lb006311ppgssc2vt1sym.out0000644001335200001440000002227210250460752026403 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:13:59 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0343091106

      iter     1 energy =  -38.1792911553 delta = 5.65162e-01
      iter     2 energy =  -38.4078199022 delta = 1.46736e-01
      iter     3 energy =  -38.4163894310 delta = 3.57511e-02
      iter     4 energy =  -38.4171436680 delta = 1.02895e-02
      iter     5 energy =  -38.4172227781 delta = 4.43592e-03
      iter     6 energy =  -38.4172297331 delta = 6.77638e-04
      iter     7 energy =  -38.4172305911 delta = 2.36563e-04
      iter     8 energy =  -38.4172306068 delta = 4.55043e-05
      iter     9 energy =  -38.4172306082 delta = 1.17598e-05
      iter    10 energy =  -38.4172306083 delta = 3.31045e-06

      HOMO is     1  B1 =   0.003456
      LUMO is     2  B2 =   0.699599

      total scf energy =  -38.4172306083

      Projecting the guess density.

        The number of electrons in the guess density = 8
        WARNING: 12 basis functions ignored in symmetric orthogonalization.
        Using symmetric orthogonalization.
        n(SO):            17     2     6    11
        Maximum orthogonalization residual = 6.22505
        Minimum orthogonalization residual = 0.324953
        The number of electrons in the projected density = 7.96957

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = orthog_ch2zapt2v2lb006311ppgssc2vt1sym
    restart_file  = orthog_ch2zapt2v2lb006311ppgssc2vt1sym.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2v2lb)
  nproc = 1
  Distribution of basis functions between nodes:
     36
  New distribution of basis functions between nodes:
     36
  Computed batchsize: 5
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      0     36       16       5       3      2      33     0     0  
  Using 32000000 bytes of memory
  Memory allocated: 32000000
  Memory used     : 211820.000000

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    6.0343091106

  iter     1 energy =  -38.7409371870 delta = 5.40488e-02
  iter     2 energy =  -38.7909104393 delta = 7.62952e-03
  iter     3 energy =  -38.7950663074 delta = 1.66284e-03
  iter     4 energy =  -38.7954882302 delta = 5.98436e-04
  iter     5 energy =  -38.7955261087 delta = 2.13149e-04
  iter     6 energy =  -38.7955273445 delta = 3.66655e-05
  iter     7 energy =  -38.7955274642 delta = 1.03546e-05
  iter     8 energy =  -38.7955274740 delta = 2.69715e-06
  iter     9 energy =  -38.7955274753 delta = 9.54387e-07
  iter    10 energy =  -38.7955274753 delta = 2.48648e-07
  iter    11 energy =  -38.7955274753 delta = 8.91209e-08
  iter    12 energy =  -38.7955274753 delta = 4.58670e-08
  iter    13 energy =  -38.7955274753 delta = 1.70783e-08

  HOMO is     1  B1 =  -0.121904
  LUMO is     2  B1 =  -0.000000

  total scf energy =  -38.7955274753
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 36992
  Number of shell quartets for which AO integrals
  were computed: 34816
  ROHF energy [au]:                   -38.795527475323
  OPT1 energy [au]:                   -38.894144948962
  OPT2 second order correction [au]:   -0.092522513425
  OPT2 energy [au]:                   -38.888049988748
  ZAPT2 correlation energy [au]:       -0.091165055951
  ZAPT2 energy [au]:                  -38.886692531273

  Value of the MolecularEnergy:  -38.8866925313

  MBPT2:
    Function Parameters:
      value_accuracy    = 2.811814e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8600000000     0.6000000000]
           3     H [   -0.0000000000    -0.8600000000     0.6000000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10887    1    2         C-H
        STRE       s2     1.10887    1    3         C-H
      Bends:
        BEND       b1   101.71203    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 2.811814e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: CH2
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     C [    0.0000000000     0.0000000000    -0.1000000000]
             2     H [   -0.0000000000     0.8600000000     0.6000000000]
             3     H [   -0.0000000000    -0.8600000000     0.6000000000]
          }
        )
        Atomic Masses:
           12.00000    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 100
        density_reset_frequency = 10
        level_shift = 0.250000

      HSOSSCF Parameters:
        charge = 0
        ndocc = 3
        nsocc = 2
        docc = [ 2 0 0 1 ]
        socc = [ 1 0 1 0 ]


                                     CPU Wall
mpqc:                               2.05 2.12
  calc:                             1.81 1.87
    4. quart. tr.:                  0.01 0.00
    RS loop:                        1.15 1.15
      2. quart. tr.:                0.05 0.06
      3. quart. tr.:                0.01 0.01
      PQ loop:                      1.07 1.07
        1. quart. tr.:              0.26 0.27
        erep:                       0.68 0.68
      bzerofast trans_int1:         0.02 0.01
      bzerofast trans_int2:         0.00 0.00
    compute ecorr:                  0.00 0.00
      global sum mo_int_do_so_vir:  0.00 0.00
    global sum socc_sum:            0.00 0.00
    global sum trans_int4:          0.00 0.00
    vector:                         0.63 0.69
      density:                      0.00 0.01
      evals:                        0.01 0.02
      extrap:                       0.05 0.03
      fock:                         0.54 0.60
        start thread:               0.26 0.29
        stop thread:                0.00 0.01
  input:                            0.24 0.25
    vector:                         0.08 0.09
      density:                      0.00 0.00
      evals:                        0.01 0.01
      extrap:                       0.01 0.01
      fock:                         0.05 0.05
        start thread:               0.00 0.00
        stop thread:                0.00 0.00

  End Time: Sat Apr  6 14:14:01 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_ch2zapt2v2lb006311ppgssc2vt1sym.qci0000644001335200001440000000142010250460752026340 0ustar  cljanssuserstest_basis:
6-311++G**
method:
zapt2v2lb
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0500
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
symmetric
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ohfs6311ppgssc2vt0can.in0000644001335200001440000000312310250460752024732 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    orthog_method = canonical
    lindep_tol = 0.0001
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ohfs6311ppgssc2vt0can.out0000644001335200001440000002322710250460752025142 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:14:01 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using canonical orthogonalization.
        n(SO):            17     2    11     6
        Maximum orthogonalization residual = 6.20016
        Minimum orthogonalization residual = 0.00374859
        The number of electrons in the projected density = 9.99429

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2ohfs6311ppgssc2vt0can
    restart_file  = orthog_h2ohfs6311ppgssc2vt0can.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 16
    ncell = 238144
    ave nsh/cell = 1.59663
    max nsh/cell = 16
  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

  Total integration points = 4049
  Integrated electron density error = -0.000267144701
  iter     1 energy =  -74.8478912016 delta = 8.44091e-02
  Total integration points = 11317
  Integrated electron density error = -0.000048424367
  iter     2 energy =  -75.1712695245 delta = 4.14631e-02
  Total integration points = 11317
  Integrated electron density error = -0.000019543903
  iter     3 energy =  -75.0595709439 delta = 2.26075e-02
  Total integration points = 11317
  Integrated electron density error = -0.000021802937
  iter     4 energy =  -75.2296219231 delta = 1.11615e-02
  Total integration points = 24639
  Integrated electron density error = -0.000010523223
  iter     5 energy =  -75.2343839109 delta = 2.55866e-03
  Total integration points = 46071
  Integrated electron density error = 0.000000557212
  iter     6 energy =  -75.2343872212 delta = 1.00263e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000557301
  iter     7 energy =  -75.2343873532 delta = 1.67711e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000557179
  iter     8 energy =  -75.2343873532 delta = 1.08831e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000557189
  iter     9 energy =  -75.2343873535 delta = 6.50872e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000557193
  iter    10 energy =  -75.2343873535 delta = 9.41650e-08

  HOMO is     1  B2 =  -0.222867
  LUMO is     4  A1 =  -0.009827

  total scf energy =  -75.2343873535

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 16
    ncell = 238144
    ave nsh/cell = 1.59663
    max nsh/cell = 16
  Total integration points = 46071
  Integrated electron density error = 0.000000553934
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0392186830
       2   H  -0.0200427643   0.0000000000   0.0196093415
       3   H   0.0200427643  -0.0000000000   0.0196093415

  Value of the MolecularEnergy:  -75.2343873535


  Gradient of the MolecularEnergy:
      1    0.0349716318
      2   -0.0193535839

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.101877e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.101877e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.945222  3.732582  5.206248  0.006393
        2    H    0.472611  0.524208  0.003181
        3    H    0.472611  0.524208  0.003181

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "orthog_h2ohfs6311ppgssc2vt0can.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU  Wall
mpqc:                         9.81 10.48
  NAO:                        0.04  0.04
  calc:                       9.57 10.23
    compute gradient:         3.78  4.06
      nuc rep:                0.00  0.00
      one electron gradient:  0.03  0.03
      overlap gradient:       0.01  0.01
      two electron gradient:  3.74  4.02
        grad:                 3.74  4.02
          integrate:          2.51  2.76
          two-body:           0.27  0.29
            contribution:     0.14  0.17
              start thread:   0.14  0.14
              stop thread:    0.00  0.03
            setup:            0.13  0.13
    vector:                   5.79  6.17
      density:                0.01  0.00
      evals:                  0.00  0.01
      extrap:                 0.03  0.02
      fock:                   4.76  5.14
        accum:                0.00  0.00
        init pmax:            0.00  0.00
        integrate:            4.33  4.66
        local data:           0.00  0.00
        setup:                0.07  0.05
        start thread:         0.20  0.22
        stop thread:          0.01  0.02
        sum:                  0.00  0.00
        symm:                 0.07  0.06
  input:                      0.19  0.20
    vector:                   0.04  0.04
      density:                0.01  0.00
      evals:                  0.01  0.00
      extrap:                 0.00  0.01
      fock:                   0.00  0.02
        accum:                0.00  0.00
        ao_gmat:              0.00  0.01
          start thread:       0.00  0.00
          stop thread:        0.00  0.00
        init pmax:            0.00  0.00
        local data:           0.00  0.00
        setup:                0.00  0.01
        sum:                  0.00  0.00
        symm:                 0.00  0.01

  End Time: Sat Apr  6 14:14:11 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ohfs6311ppgssc2vt0can.qci0000644001335200001440000000140610250460752025102 0ustar  cljanssuserstest_basis:
6-311++G**
method:
hfs
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0001
fzv:

fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
yes
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
canonical
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ohfs6311ppgssc2vt0gs.out0000644001335200001440000002322010250460752025003 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:14:11 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using Gram-Schmidt orthogonalization.
        n(SO):            17     2    11     6
        Maximum orthogonalization residual = 1
        Minimum orthogonalization residual = 0.0120185
        The number of electrons in the projected density = 9.99429

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2ohfs6311ppgssc2vt0gs
    restart_file  = orthog_h2ohfs6311ppgssc2vt0gs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 16
    ncell = 238144
    ave nsh/cell = 1.59663
    max nsh/cell = 16
  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

  Total integration points = 4049
  Integrated electron density error = -0.000267144701
  iter     1 energy =  -74.8478912430 delta = 8.44091e-02
  Total integration points = 11317
  Integrated electron density error = -0.000048424160
  iter     2 energy =  -75.1712694822 delta = 4.14634e-02
  Total integration points = 11317
  Integrated electron density error = -0.000019543895
  iter     3 energy =  -75.0595709116 delta = 2.26076e-02
  Total integration points = 11317
  Integrated electron density error = -0.000021802882
  iter     4 energy =  -75.2296216163 delta = 1.11614e-02
  Total integration points = 24639
  Integrated electron density error = -0.000010523219
  iter     5 energy =  -75.2343839122 delta = 2.55872e-03
  Total integration points = 46071
  Integrated electron density error = 0.000000557212
  iter     6 energy =  -75.2343872212 delta = 1.00255e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000557301
  iter     7 energy =  -75.2343873532 delta = 1.67714e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000557179
  iter     8 energy =  -75.2343873532 delta = 1.08841e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000557189
  iter     9 energy =  -75.2343873535 delta = 6.50822e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000557193
  iter    10 energy =  -75.2343873535 delta = 9.41521e-08

  HOMO is     1  B2 =  -0.222867
  LUMO is     4  A1 =  -0.009827

  total scf energy =  -75.2343873535

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 16
    ncell = 238144
    ave nsh/cell = 1.59663
    max nsh/cell = 16
  Total integration points = 46071
  Integrated electron density error = 0.000000553934
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0392186830
       2   H  -0.0200427643   0.0000000000   0.0196093415
       3   H   0.0200427643  -0.0000000000   0.0196093415

  Value of the MolecularEnergy:  -75.2343873535


  Gradient of the MolecularEnergy:
      1    0.0349716318
      2   -0.0193535839

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.102322e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.102322e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.945222  3.732582  5.206248  0.006393
        2    H    0.472611  0.524208  0.003181
        3    H    0.472611  0.524208  0.003181

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "orthog_h2ohfs6311ppgssc2vt0gs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU  Wall
mpqc:                         9.68 10.47
  NAO:                        0.05  0.04
  calc:                       9.43 10.22
    compute gradient:         3.66  4.07
      nuc rep:                0.00  0.00
      one electron gradient:  0.03  0.03
      overlap gradient:       0.02  0.01
      two electron gradient:  3.61  4.03
        grad:                 3.61  4.03
          integrate:          2.38  2.76
          two-body:           0.26  0.29
            contribution:     0.14  0.17
              start thread:   0.14  0.14
              stop thread:    0.00  0.03
            setup:            0.12  0.13
    vector:                   5.77  6.15
      density:                0.00  0.00
      evals:                  0.00  0.01
      extrap:                 0.01  0.02
      fock:                   4.78  5.12
        accum:                0.00  0.00
        init pmax:            0.00  0.00
        integrate:            4.29  4.66
        local data:           0.00  0.00
        setup:                0.09  0.05
        start thread:         0.23  0.22
        stop thread:          0.01  0.02
        sum:                  0.00  0.00
        symm:                 0.08  0.06
  input:                      0.20  0.20
    vector:                   0.04  0.04
      density:                0.00  0.00
      evals:                  0.00  0.00
      extrap:                 0.00  0.01
      fock:                   0.03  0.02
        accum:                0.00  0.00
        ao_gmat:              0.01  0.01
          start thread:       0.00  0.00
          stop thread:        0.00  0.00
        init pmax:            0.00  0.00
        local data:           0.00  0.00
        setup:                0.01  0.01
        sum:                  0.00  0.00
        symm:                 0.01  0.01

  End Time: Sat Apr  6 14:14:22 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ohfs6311ppgssc2vt0gs.qci0000644001335200001440000000141010250460752024745 0ustar  cljanssuserstest_basis:
6-311++G**
method:
hfs
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0001
fzv:

fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
yes
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
gramschmidt
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ohfs6311ppgssc2vt0sym.in0000644001335200001440000000312310250460752025001 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    orthog_method = symmetric
    lindep_tol = 0.0001
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ohfs6311ppgssc2vt0sym.out0000644001335200001440000002322710250460752025211 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:14:22 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            17     2    11     6
        Maximum orthogonalization residual = 6.20016
        Minimum orthogonalization residual = 0.00374859
        The number of electrons in the projected density = 9.99429

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2ohfs6311ppgssc2vt0sym
    restart_file  = orthog_h2ohfs6311ppgssc2vt0sym.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 16
    ncell = 238144
    ave nsh/cell = 1.59663
    max nsh/cell = 16
  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

  Total integration points = 4049
  Integrated electron density error = -0.000267144701
  iter     1 energy =  -74.8478912016 delta = 8.44091e-02
  Total integration points = 11317
  Integrated electron density error = -0.000048424367
  iter     2 energy =  -75.1712695245 delta = 4.14631e-02
  Total integration points = 11317
  Integrated electron density error = -0.000019543903
  iter     3 energy =  -75.0595709439 delta = 2.26075e-02
  Total integration points = 11317
  Integrated electron density error = -0.000021802937
  iter     4 energy =  -75.2296219231 delta = 1.11615e-02
  Total integration points = 24639
  Integrated electron density error = -0.000010523223
  iter     5 energy =  -75.2343839109 delta = 2.55866e-03
  Total integration points = 46071
  Integrated electron density error = 0.000000557212
  iter     6 energy =  -75.2343872212 delta = 1.00263e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000557301
  iter     7 energy =  -75.2343873532 delta = 1.67711e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000557179
  iter     8 energy =  -75.2343873532 delta = 1.08831e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000557189
  iter     9 energy =  -75.2343873535 delta = 6.50872e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000557193
  iter    10 energy =  -75.2343873535 delta = 9.41650e-08

  HOMO is     1  B2 =  -0.222867
  LUMO is     4  A1 =  -0.009827

  total scf energy =  -75.2343873535

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 16
    ncell = 238144
    ave nsh/cell = 1.59663
    max nsh/cell = 16
  Total integration points = 46071
  Integrated electron density error = 0.000000553934
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0392186830
       2   H  -0.0200427643   0.0000000000   0.0196093415
       3   H   0.0200427643  -0.0000000000   0.0196093415

  Value of the MolecularEnergy:  -75.2343873535


  Gradient of the MolecularEnergy:
      1    0.0349716318
      2   -0.0193535839

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.101873e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.101873e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.945222  3.732582  5.206248  0.006393
        2    H    0.472611  0.524208  0.003181
        3    H    0.472611  0.524208  0.003181

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "orthog_h2ohfs6311ppgssc2vt0sym.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU  Wall
mpqc:                         9.69 10.47
  NAO:                        0.04  0.04
  calc:                       9.45 10.22
    compute gradient:         3.66  4.07
      nuc rep:                0.00  0.00
      one electron gradient:  0.04  0.03
      overlap gradient:       0.01  0.01
      two electron gradient:  3.61  4.03
        grad:                 3.61  4.03
          integrate:          2.39  2.76
          two-body:           0.25  0.29
            contribution:     0.13  0.17
              start thread:   0.13  0.14
              stop thread:    0.00  0.03
            setup:            0.12  0.13
    vector:                   5.79  6.15
      density:                0.00  0.00
      evals:                  0.00  0.01
      extrap:                 0.00  0.02
      fock:                   4.79  5.12
        accum:                0.00  0.00
        init pmax:            0.00  0.00
        integrate:            4.33  4.66
        local data:           0.01  0.00
        setup:                0.08  0.05
        start thread:         0.23  0.22
        stop thread:          0.00  0.02
        sum:                  0.00  0.00
        symm:                 0.09  0.06
  input:                      0.20  0.20
    vector:                   0.04  0.04
      density:                0.00  0.00
      evals:                  0.00  0.00
      extrap:                 0.00  0.01
      fock:                   0.03  0.02
        accum:                0.00  0.00
        ao_gmat:              0.00  0.01
          start thread:       0.00  0.00
          stop thread:        0.00  0.00
        init pmax:            0.00  0.00
        local data:           0.00  0.00
        setup:                0.02  0.01
        sum:                  0.00  0.00
        symm:                 0.00  0.01

  End Time: Sat Apr  6 14:14:32 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ohfs6311ppgssc2vt0sym.qci0000644001335200001440000000140610250460752025151 0ustar  cljanssuserstest_basis:
6-311++G**
method:
hfs
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0001
fzv:

fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
yes
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
symmetric
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ohfs6311ppgssc2vt1can.in0000644001335200001440000000312310250460752024733 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    orthog_method = canonical
    lindep_tol = 0.0500
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ohfs6311ppgssc2vt1can.out0000644001335200001440000002314010250460752025135 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:14:32 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using canonical orthogonalization.
        n(SO):            17     2    11     6
        n(orthog SO):     10     2     6     5
        WARNING: 13 basis functions discarded.
        Maximum orthogonalization residual = 6.20016
        Minimum orthogonalization residual = 0.375606
        The number of electrons in the projected density = 9.90103

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2ohfs6311ppgssc2vt1can
    restart_file  = orthog_h2ohfs6311ppgssc2vt1can.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 16
    ncell = 238144
    ave nsh/cell = 1.59663
    max nsh/cell = 16
  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

  Total integration points = 4049
  Integrated electron density error = -0.000254178287
  iter     1 energy =  -74.7053094644 delta = 7.08586e-02
  Total integration points = 11317
  Integrated electron density error = -0.000047641364
  iter     2 energy =  -74.9581252015 delta = 2.86644e-02
  Total integration points = 11317
  Integrated electron density error = -0.000033976833
  iter     3 energy =  -74.9479627376 delta = 7.50925e-03
  Total integration points = 11317
  Integrated electron density error = -0.000039133224
  iter     4 energy =  -74.9700456820 delta = 4.01921e-03
  Total integration points = 46071
  Integrated electron density error = 0.000000642853
  iter     5 energy =  -74.9701723165 delta = 2.99011e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000640593
  iter     6 energy =  -74.9701827864 delta = 9.04635e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000645284
  iter     7 energy =  -74.9701827949 delta = 2.81401e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000645293
  iter     8 energy =  -74.9701827952 delta = 3.78645e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000645321
  iter     9 energy =  -74.9701827951 delta = 1.66330e-08

  HOMO is     1  B2 =  -0.259152
  LUMO is     4  A1 =   0.028472

  total scf energy =  -74.9701827951

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 16
    ncell = 238144
    ave nsh/cell = 1.59663
    max nsh/cell = 16
  Total integration points = 46071
  Integrated electron density error = 0.000000633074
  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.1152970874
       2   H   0.0807868443   0.0000000000  -0.0576485437
       3   H  -0.0807868443  -0.0000000000  -0.0576485437

  Value of the MolecularEnergy:  -74.9701827951


  Gradient of the MolecularEnergy:
      1   -0.1072024494
      2    0.0905967072

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 1.632534e-09 (1.000000e-08) (computed)
      gradient_accuracy = 1.632534e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.938207  3.637651  5.294375  0.006181
        2    H    0.469103  0.520106  0.010791
        3    H    0.469103  0.520106  0.010791

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "orthog_h2ohfs6311ppgssc2vt1can.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU  Wall
mpqc:                         9.29 10.03
  NAO:                        0.04  0.04
  calc:                       9.06  9.79
    compute gradient:         3.68  4.08
      nuc rep:                0.00  0.00
      one electron gradient:  0.03  0.03
      overlap gradient:       0.02  0.01
      two electron gradient:  3.63  4.04
        grad:                 3.63  4.04
          integrate:          2.39  2.77
          two-body:           0.26  0.29
            contribution:     0.14  0.17
              start thread:   0.14  0.14
              stop thread:    0.00  0.03
            setup:            0.12  0.13
    vector:                   5.36  5.71
      density:                0.01  0.00
      evals:                  0.00  0.01
      extrap:                 0.01  0.02
      fock:                   4.36  4.69
        accum:                0.00  0.00
        init pmax:            0.00  0.00
        integrate:            3.96  4.27
        local data:           0.01  0.00
        setup:                0.05  0.04
        start thread:         0.20  0.20
        stop thread:          0.00  0.02
        sum:                  0.00  0.00
        symm:                 0.05  0.05
  input:                      0.19  0.20
    vector:                   0.04  0.04
      density:                0.00  0.00
      evals:                  0.00  0.00
      extrap:                 0.00  0.01
      fock:                   0.04  0.02
        accum:                0.00  0.00
        ao_gmat:              0.00  0.01
          start thread:       0.00  0.00
          stop thread:        0.00  0.00
        init pmax:            0.00  0.00
        local data:           0.00  0.00
        setup:                0.02  0.01
        sum:                  0.00  0.00
        symm:                 0.02  0.01

  End Time: Sat Apr  6 14:14:42 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ohfs6311ppgssc2vt1can.qci0000644001335200001440000000140610250460752025103 0ustar  cljanssuserstest_basis:
6-311++G**
method:
hfs
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0500
fzv:

fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
yes
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
canonical
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ohfs6311ppgssc2vt1gs.in0000644001335200001440000000312510250460752024605 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    orthog_method = gramschmidt
    lindep_tol = 0.0500
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ohfs6311ppgssc2vt1gs.out0000644001335200001440000002335510250460752025015 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:14:42 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using Gram-Schmidt orthogonalization.
        n(SO):            17     2    11     6
        n(orthog SO):     16     2     9     6
        WARNING: 3 basis functions discarded.
        Maximum orthogonalization residual = 1
        Minimum orthogonalization residual = 0.0964867
        The number of electrons in the projected density = 9.99345

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2ohfs6311ppgssc2vt1gs
    restart_file  = orthog_h2ohfs6311ppgssc2vt1gs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 16
    ncell = 238144
    ave nsh/cell = 1.59663
    max nsh/cell = 16
  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

  Total integration points = 4049
  Integrated electron density error = -0.000265090581
  iter     1 energy =  -74.8462050272 delta = 8.45371e-02
  Total integration points = 11317
  Integrated electron density error = -0.000048130932
  iter     2 energy =  -75.1713120168 delta = 4.01076e-02
  Total integration points = 11317
  Integrated electron density error = -0.000020917885
  iter     3 energy =  -75.0604527332 delta = 2.23051e-02
  Total integration points = 11317
  Integrated electron density error = -0.000022800850
  iter     4 energy =  -75.2296985577 delta = 1.12989e-02
  Total integration points = 24639
  Integrated electron density error = -0.000010381062
  iter     5 energy =  -75.2341554605 delta = 2.40616e-03
  Total integration points = 46071
  Integrated electron density error = 0.000000563306
  iter     6 energy =  -75.2341563737 delta = 8.50034e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000563430
  iter     7 energy =  -75.2341565386 delta = 1.58145e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000565673
  iter     8 energy =  -75.2341565384 delta = 1.11660e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000565682
  iter     9 energy =  -75.2341565386 delta = 6.05368e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000565709
  iter    10 energy =  -75.2341565387 delta = 1.10039e-07

  HOMO is     1  B2 =  -0.222403
  LUMO is     4  A1 =  -0.008697

  total scf energy =  -75.2341565387

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 16
    ncell = 238144
    ave nsh/cell = 1.59663
    max nsh/cell = 16
  Total integration points = 46071
  Integrated electron density error = 0.000000541243
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.0382244588
       2   H  -0.0197333945   0.0000000000   0.0191122294
       3   H   0.0197333945  -0.0000000000   0.0191122294

  Value of the MolecularEnergy:  -75.2341565387


  Gradient of the MolecularEnergy:
      1    0.0341249854
      2   -0.0191692662

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.096201e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.096201e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.947466  3.732487  5.208488  0.006491
        2    H    0.473733  0.523091  0.003176
        3    H    0.473733  0.523091  0.003176

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "orthog_h2ohfs6311ppgssc2vt1gs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU  Wall
mpqc:                         9.35 10.05
  NAO:                        0.04  0.04
  calc:                       9.11  9.80
    compute gradient:         3.50  3.88
      nuc rep:                0.00  0.00
      one electron gradient:  0.03  0.03
      overlap gradient:       0.02  0.01
      two electron gradient:  3.45  3.84
        grad:                 3.45  3.83
          integrate:          2.20  2.55
          two-body:           0.26  0.29
            contribution:     0.14  0.17
              start thread:   0.14  0.14
              stop thread:    0.00  0.03
            setup:            0.12  0.13
    vector:                   5.60  5.92
      density:                0.01  0.00
      evals:                  0.01  0.01
      extrap:                 0.02  0.02
      fock:                   4.57  4.89
        accum:                0.00  0.00
        init pmax:            0.00  0.00
        integrate:            4.12  4.43
        local data:           0.01  0.00
        setup:                0.04  0.05
        start thread:         0.26  0.22
        stop thread:          0.00  0.02
        sum:                  0.00  0.00
        symm:                 0.05  0.06
  input:                      0.20  0.20
    vector:                   0.04  0.04
      density:                0.01  0.00
      evals:                  0.01  0.00
      extrap:                 0.01  0.01
      fock:                   0.01  0.02
        accum:                0.00  0.00
        ao_gmat:              0.00  0.01
          start thread:       0.00  0.00
          stop thread:        0.00  0.00
        init pmax:            0.00  0.00
        local data:           0.00  0.00
        setup:                0.00  0.01
        sum:                  0.00  0.00
        symm:                 0.01  0.01

  End Time: Sat Apr  6 14:14:53 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ohfs6311ppgssc2vt1gs.qci0000644001335200001440000000141010250460752024746 0ustar  cljanssuserstest_basis:
6-311++G**
method:
hfs
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0500
fzv:

fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
yes
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
gramschmidt
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ohfs6311ppgssc2vt1sym.in0000644001335200001440000000312310250460752025002 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    orthog_method = symmetric
    lindep_tol = 0.0500
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ohfs6311ppgssc2vt1sym.out0000644001335200001440000002311610250460752025207 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:14:53 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        WARNING: 13 basis functions ignored in symmetric orthogonalization.
        Using symmetric orthogonalization.
        n(SO):            17     2    11     6
        Maximum orthogonalization residual = 6.20016
        Minimum orthogonalization residual = 0.375606
        The number of electrons in the projected density = 9.90103

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2ohfs6311ppgssc2vt1sym
    restart_file  = orthog_h2ohfs6311ppgssc2vt1sym.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 16
    ncell = 238144
    ave nsh/cell = 1.59663
    max nsh/cell = 16
  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

  Total integration points = 4049
  Integrated electron density error = -0.000254178287
  iter     1 energy =  -74.7053094644 delta = 7.08586e-02
  Total integration points = 11317
  Integrated electron density error = -0.000047641364
  iter     2 energy =  -74.9581252015 delta = 2.86644e-02
  Total integration points = 11317
  Integrated electron density error = -0.000033976833
  iter     3 energy =  -74.9479627376 delta = 7.50925e-03
  Total integration points = 11317
  Integrated electron density error = -0.000039133224
  iter     4 energy =  -74.9700456820 delta = 4.01921e-03
  Total integration points = 46071
  Integrated electron density error = 0.000000642853
  iter     5 energy =  -74.9701723165 delta = 2.99011e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000640593
  iter     6 energy =  -74.9701827864 delta = 9.04635e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000645284
  iter     7 energy =  -74.9701827949 delta = 2.81401e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000645293
  iter     8 energy =  -74.9701827952 delta = 3.78645e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000645321
  iter     9 energy =  -74.9701827951 delta = 1.66330e-08

  HOMO is     1  B2 =  -0.259152
  LUMO is     4  A1 =  -0.000000

  total scf energy =  -74.9701827951

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 16
    ncell = 238144
    ave nsh/cell = 1.59663
    max nsh/cell = 16
  Total integration points = 46071
  Integrated electron density error = 0.000000633074
  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.1152970874
       2   H   0.0807868443   0.0000000000  -0.0576485437
       3   H  -0.0807868443  -0.0000000000  -0.0576485437

  Value of the MolecularEnergy:  -74.9701827951


  Gradient of the MolecularEnergy:
      1   -0.1072024494
      2    0.0905967072

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 1.632534e-09 (1.000000e-08) (computed)
      gradient_accuracy = 1.632534e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.938207  3.637651  5.294375  0.006181
        2    H    0.469103  0.520106  0.010791
        3    H    0.469103  0.520106  0.010791

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "orthog_h2ohfs6311ppgssc2vt1sym.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU  Wall
mpqc:                         9.25 10.04
  NAO:                        0.04  0.04
  calc:                       9.01  9.80
    compute gradient:         3.68  4.08
      nuc rep:                0.00  0.00
      one electron gradient:  0.03  0.03
      overlap gradient:       0.01  0.01
      two electron gradient:  3.64  4.04
        grad:                 3.64  4.04
          integrate:          2.40  2.77
          two-body:           0.27  0.29
            contribution:     0.14  0.17
              start thread:   0.13  0.14
              stop thread:    0.00  0.03
            setup:            0.13  0.13
    vector:                   5.33  5.71
      density:                0.01  0.00
      evals:                  0.02  0.01
      extrap:                 0.01  0.02
      fock:                   4.30  4.69
        accum:                0.00  0.00
        init pmax:            0.00  0.00
        integrate:            3.94  4.27
        local data:           0.00  0.00
        setup:                0.04  0.04
        start thread:         0.20  0.20
        stop thread:          0.00  0.02
        sum:                  0.00  0.00
        symm:                 0.04  0.05
  input:                      0.20  0.20
    vector:                   0.04  0.04
      density:                0.00  0.00
      evals:                  0.01  0.00
      extrap:                 0.01  0.01
      fock:                   0.00  0.02
        accum:                0.00  0.00
        ao_gmat:              0.00  0.01
          start thread:       0.00  0.00
          stop thread:        0.00  0.00
        init pmax:            0.00  0.00
        local data:           0.00  0.00
        setup:                0.00  0.01
        sum:                  0.00  0.00
        symm:                 0.00  0.01

  End Time: Sat Apr  6 14:15:03 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ohfs6311ppgssc2vt1sym.qci0000644001335200001440000000140610250460752025152 0ustar  cljanssuserstest_basis:
6-311++G**
method:
hfs
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0500
fzv:

fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
yes
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
symmetric
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2006311ppgssc2vt0can.in0000644001335200001440000000327610250460752025021 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      orthog_method = canonical
      lindep_tol = 0.0001
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2006311ppgssc2vt0can.out0000644001335200001440000003433110250460752025216 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:15:03 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using canonical orthogonalization.
        n(SO):            17     2    11     6
        Maximum orthogonalization residual = 6.20016
        Minimum orthogonalization residual = 0.00374859
        The number of electrons in the projected density = 9.99429

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2omp2006311ppgssc2vt0can
    restart_file  = orthog_h2omp2006311ppgssc2vt0can.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    32008 Bytes
  Total memory used per node:     376088 Bytes
  Memory required for one pass:   376088 Bytes
  Minimum memory required:        109976 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     36       16       5  
   nocc   nvir   nfzc   nfzv
    5      31     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                150928 integrals
  iter     1 energy =  -75.7439939135 delta = 8.44091e-02
                150928 integrals
  iter     2 energy =  -76.0353464934 delta = 2.76627e-02
                150928 integrals
  iter     3 energy =  -76.0499225462 delta = 6.20417e-03
                150928 integrals
  iter     4 energy =  -76.0521056651 delta = 2.07850e-03
                150928 integrals
  iter     5 energy =  -76.0525719318 delta = 9.07125e-04
                150928 integrals
  iter     6 energy =  -76.0526768733 delta = 6.42400e-04
                150928 integrals
  iter     7 energy =  -76.0526778700 delta = 4.64136e-05
                150928 integrals
  iter     8 energy =  -76.0526780059 delta = 1.97524e-05
                150928 integrals
  iter     9 energy =  -76.0526780125 delta = 3.92090e-06
                150928 integrals
  iter    10 energy =  -76.0526780126 delta = 6.85857e-07
                150928 integrals
  iter    11 energy =  -76.0526780126 delta = 1.14806e-07
                150928 integrals
  iter    12 energy =  -76.0526780126 delta = 7.00417e-08

  HOMO is     1  B2 =  -0.508797
  LUMO is     4  A1 =   0.043753

  total scf energy =  -76.0526780126

  Memory used for integral intermediates: 906576 Bytes
  Memory used for integral storage:       15390676 Bytes
  Size of global distributed array:       259200 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  1.5% complete
    working on shell pair (  4   2), 10.3% complete
    working on shell pair (  6   3), 19.1% complete
    working on shell pair (  8   0), 27.9% complete
    working on shell pair (  9   3), 36.8% complete
    working on shell pair ( 10   5), 45.6% complete
    working on shell pair ( 11   6), 54.4% complete
    working on shell pair ( 12   6), 63.2% complete
    working on shell pair ( 13   5), 72.1% complete
    working on shell pair ( 14   3), 80.9% complete
    working on shell pair ( 15   0), 89.7% complete
    working on shell pair ( 15  12), 98.5% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  1.5% complete
    working on shell pair (  4   2), 10.3% complete
    working on shell pair (  6   3), 19.1% complete
    working on shell pair (  8   0), 27.9% complete
    working on shell pair (  9   3), 36.8% complete
    working on shell pair ( 10   5), 45.6% complete
    working on shell pair ( 11   6), 54.4% complete
    working on shell pair ( 12   6), 63.2% complete
    working on shell pair ( 13   5), 72.1% complete
    working on shell pair ( 14   3), 80.9% complete
    working on shell pair ( 15   0), 89.7% complete
    working on shell pair ( 15  12), 98.5% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.03329522  1  B2  1  B2 ->  3  B2  3  B2 (+-+-)
     2  -0.02515563  3  A1  3  A1 ->  9  A1  9  A1 (+-+-)
     3  -0.02489037  1  B1  1  B1 ->  5  B1  5  B1 (+-+-)
     4  -0.02300646  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     5  -0.02212665  1  B2  1  B2 ->  3  B2  2  B2 (+-+-)
     6  -0.02129041  1  B2  3  A1 ->  3  B2  9  A1 (+-+-)
     7  -0.01939343  1  B1  1  B1 ->  6  B1  6  B1 (+-+-)
     8  -0.01931134  1  B1  1  B1 ->  8  A1  8  A1 (+-+-)
     9  -0.01830387  1  B2  1  B1 ->  3  B2  6  B1 (+-+-)
    10  -0.01813837  3  A1  3  A1 ->  5  B1  5  B1 (+-+-)

  RHF energy [au]:                    -76.052678012647
  MP2 correlation energy [au]:         -0.240431205453
  MP2 energy [au]:                    -76.293109218100

  D1(MP2)                =   0.01649645
  S2 matrix 1-norm       =   0.01576063
  S2 matrix inf-norm     =   0.03913642
  S2 diagnostic          =   0.00755120

  Largest S2 values (unique determinants):
     1  -0.01576063  1  B2 ->  2  B2
     2  -0.00865904  3  A1 ->  5  A1
     3   0.00623380  3  A1 ->  6  A1
     4   0.00462105  1  B1 ->  8  B1
     5  -0.00412080  1  B2 ->  6  B2
     6   0.00411318  1  B1 ->  6  B1
     7   0.00383565  3  A1 -> 16  A1
     8  -0.00372487  3  A1 ->  4  A1
     9  -0.00371863  1  B1 -> 11  B1
    10  -0.00322294  2  A1 ->  5  A1

  D2(MP1) =   0.11104659

  CPHF: iter =  1 rms(P) = 0.0049337172 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0007467551 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003161877 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000492962 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000088594 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000016221 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000001955 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000237 eps = 0.0000000100
  CPHF: iter =  9 rms(P) = 0.0000000025 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000  -0.0000000000  -0.0159019794
       2   H   0.0033285813   0.0000000000   0.0079509897
       3   H  -0.0033285813   0.0000000000   0.0079509897

  Value of the MolecularEnergy:  -76.2931092181


  Gradient of the MolecularEnergy:
      1    0.0118793112
      2    0.0098092604

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.438638e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.438638e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0.0000000000
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2omp2006311ppgssc2vt0can.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                        CPU Wall
mpqc:                                  2.36 2.55
  calc:                                2.16 2.34
    mp2-mem:                           2.16 2.34
      Laj:                             0.09 0.11
        make_gmat for Laj:             0.08 0.10
          gmat:                        0.08 0.10
      Pab and Wab:                     0.00 0.00
      Pkj and Wkj:                     0.05 0.05
        make_gmat for Wkj:             0.03 0.03
          gmat:                        0.03 0.03
      cphf:                            0.29 0.30
        gmat:                          0.25 0.25
      hcore contrib.:                  0.02 0.03
      mp2 passes:                      0.82 0.88
        1. q.b.t.:                     0.01 0.01
        2. q.b.t.:                     0.01 0.01
        3. q.t.:                       0.01 0.01
        3.qbt+4.qbt+non-sep contrib.:  0.40 0.46
        4. q.t.:                       0.01 0.01
        Pab and Wab:                   0.03 0.03
        Pkj and Wkj:                   0.01 0.01
        Waj and Laj:                   0.00 0.01
        compute ecorr:                 0.00 0.00
        divide (ia|jb)'s:              0.00 0.00
        erep+1.qt+2.qt:                0.34 0.33
      overlap contrib.:                0.01 0.01
      sep 2PDM contrib.:               0.27 0.33
      vector:                          0.45 0.47
        density:                       0.00 0.01
        evals:                         0.03 0.01
        extrap:                        0.02 0.02
        fock:                          0.38 0.41
          accum:                       0.00 0.00
          ao_gmat:                     0.23 0.27
            start thread:              0.23 0.25
            stop thread:               0.00 0.01
          init pmax:                   0.00 0.00
          local data:                  0.01 0.00
          setup:                       0.04 0.06
          sum:                         0.00 0.00
          symm:                        0.06 0.07
  input:                               0.19 0.20
    vector:                            0.04 0.04
      density:                         0.00 0.00
      evals:                           0.00 0.00
      extrap:                          0.00 0.01
      fock:                            0.03 0.02
        accum:                         0.00 0.00
        ao_gmat:                       0.00 0.01
          start thread:                0.00 0.00
          stop thread:                 0.00 0.00
        init pmax:                     0.00 0.00
        local data:                    0.00 0.00
        setup:                         0.00 0.01
        sum:                           0.00 0.00
        symm:                          0.03 0.01

  End Time: Sat Apr  6 14:15:05 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2006311ppgssc2vt0can.qci0000644001335200001440000000141010250460752025153 0ustar  cljanssuserstest_basis:
6-311++G**
method:
mp2
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0001
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
yes
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
canonical
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2006311ppgssc2vt0gs.in0000644001335200001440000000330010250460752024655 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      orthog_method = gramschmidt
      lindep_tol = 0.0001
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2006311ppgssc2vt0gs.out0000644001335200001440000003432210250460752025066 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:15:05 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using Gram-Schmidt orthogonalization.
        n(SO):            17     2    11     6
        Maximum orthogonalization residual = 1
        Minimum orthogonalization residual = 0.0120185
        The number of electrons in the projected density = 9.99429

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2omp2006311ppgssc2vt0gs
    restart_file  = orthog_h2omp2006311ppgssc2vt0gs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    32008 Bytes
  Total memory used per node:     376088 Bytes
  Memory required for one pass:   376088 Bytes
  Minimum memory required:        109976 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     36       16       5  
   nocc   nvir   nfzc   nfzv
    5      31     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                150708 integrals
  iter     1 energy =  -75.7439938461 delta = 8.44091e-02
                150928 integrals
  iter     2 energy =  -76.0353465108 delta = 2.76627e-02
                150928 integrals
  iter     3 energy =  -76.0499225443 delta = 6.20420e-03
                150928 integrals
  iter     4 energy =  -76.0521056660 delta = 2.07851e-03
                150928 integrals
  iter     5 energy =  -76.0525719334 delta = 9.07128e-04
                150927 integrals
  iter     6 energy =  -76.0526768735 delta = 6.42393e-04
                150928 integrals
  iter     7 energy =  -76.0526778700 delta = 4.64144e-05
                150928 integrals
  iter     8 energy =  -76.0526780059 delta = 1.97525e-05
                150928 integrals
  iter     9 energy =  -76.0526780125 delta = 3.92088e-06
                150928 integrals
  iter    10 energy =  -76.0526780126 delta = 6.85873e-07
                150928 integrals
  iter    11 energy =  -76.0526780126 delta = 1.14805e-07
                150928 integrals
  iter    12 energy =  -76.0526780126 delta = 7.00417e-08

  HOMO is     1  B2 =  -0.508797
  LUMO is     4  A1 =   0.043753

  total scf energy =  -76.0526780126

  Memory used for integral intermediates: 906576 Bytes
  Memory used for integral storage:       15390676 Bytes
  Size of global distributed array:       259200 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  1.5% complete
    working on shell pair (  4   2), 10.3% complete
    working on shell pair (  6   3), 19.1% complete
    working on shell pair (  8   0), 27.9% complete
    working on shell pair (  9   3), 36.8% complete
    working on shell pair ( 10   5), 45.6% complete
    working on shell pair ( 11   6), 54.4% complete
    working on shell pair ( 12   6), 63.2% complete
    working on shell pair ( 13   5), 72.1% complete
    working on shell pair ( 14   3), 80.9% complete
    working on shell pair ( 15   0), 89.7% complete
    working on shell pair ( 15  12), 98.5% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  1.5% complete
    working on shell pair (  4   2), 10.3% complete
    working on shell pair (  6   3), 19.1% complete
    working on shell pair (  8   0), 27.9% complete
    working on shell pair (  9   3), 36.8% complete
    working on shell pair ( 10   5), 45.6% complete
    working on shell pair ( 11   6), 54.4% complete
    working on shell pair ( 12   6), 63.2% complete
    working on shell pair ( 13   5), 72.1% complete
    working on shell pair ( 14   3), 80.9% complete
    working on shell pair ( 15   0), 89.7% complete
    working on shell pair ( 15  12), 98.5% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.03329522  1  B2  1  B2 ->  3  B2  3  B2 (+-+-)
     2  -0.02515563  3  A1  3  A1 ->  9  A1  9  A1 (+-+-)
     3  -0.02489037  1  B1  1  B1 ->  5  B1  5  B1 (+-+-)
     4  -0.02300646  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     5   0.02212665  1  B2  1  B2 ->  3  B2  2  B2 (+-+-)
     6   0.02129041  1  B2  3  A1 ->  3  B2  9  A1 (+-+-)
     7  -0.01939343  1  B1  1  B1 ->  6  B1  6  B1 (+-+-)
     8  -0.01931134  1  B1  1  B1 ->  8  A1  8  A1 (+-+-)
     9   0.01830387  1  B2  1  B1 ->  3  B2  6  B1 (+-+-)
    10  -0.01813837  3  A1  3  A1 ->  5  B1  5  B1 (+-+-)

  RHF energy [au]:                    -76.052678012647
  MP2 correlation energy [au]:         -0.240431205453
  MP2 energy [au]:                    -76.293109218100

  D1(MP2)                =   0.01649645
  S2 matrix 1-norm       =   0.01576063
  S2 matrix inf-norm     =   0.03913642
  S2 diagnostic          =   0.00755120

  Largest S2 values (unique determinants):
     1  -0.01576063  1  B2 ->  2  B2
     2   0.00865904  3  A1 ->  5  A1
     3   0.00623380  3  A1 ->  6  A1
     4  -0.00462105  1  B1 ->  8  B1
     5  -0.00412080  1  B2 ->  6  B2
     6   0.00411318  1  B1 ->  6  B1
     7  -0.00383565  3  A1 -> 16  A1
     8  -0.00372487  3  A1 ->  4  A1
     9  -0.00371863  1  B1 -> 11  B1
    10  -0.00322294  2  A1 ->  5  A1

  D2(MP1) =   0.11104659

  CPHF: iter =  1 rms(P) = 0.0049337172 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0007467551 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003161877 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000492962 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000088594 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000016221 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000001955 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000237 eps = 0.0000000100
  CPHF: iter =  9 rms(P) = 0.0000000025 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000  -0.0000000000  -0.0159019794
       2   H   0.0033285813   0.0000000000   0.0079509897
       3   H  -0.0033285813   0.0000000000   0.0079509897

  Value of the MolecularEnergy:  -76.2931092181


  Gradient of the MolecularEnergy:
      1    0.0118793112
      2    0.0098092604

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.438663e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.438663e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0.0000000000
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2omp2006311ppgssc2vt0gs.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                        CPU Wall
mpqc:                                  2.32 2.53
  calc:                                2.12 2.32
    mp2-mem:                           2.12 2.32
      Laj:                             0.10 0.11
        make_gmat for Laj:             0.09 0.10
          gmat:                        0.09 0.10
      Pab and Wab:                     0.00 0.00
      Pkj and Wkj:                     0.04 0.05
        make_gmat for Wkj:             0.02 0.03
          gmat:                        0.02 0.03
      cphf:                            0.24 0.28
        gmat:                          0.22 0.25
      hcore contrib.:                  0.03 0.03
      mp2 passes:                      0.81 0.88
        1. q.b.t.:                     0.01 0.01
        2. q.b.t.:                     0.01 0.01
        3. q.t.:                       0.01 0.01
        3.qbt+4.qbt+non-sep contrib.:  0.40 0.47
        4. q.t.:                       0.01 0.01
        Pab and Wab:                   0.03 0.03
        Pkj and Wkj:                   0.01 0.01
        Waj and Laj:                   0.00 0.00
        compute ecorr:                 0.00 0.00
        divide (ia|jb)'s:              0.00 0.00
        erep+1.qt+2.qt:                0.33 0.33
      overlap contrib.:                0.00 0.01
      sep 2PDM contrib.:               0.27 0.33
      vector:                          0.47 0.47
        density:                       0.00 0.01
        evals:                         0.01 0.01
        extrap:                        0.02 0.02
        fock:                          0.41 0.41
          accum:                       0.00 0.00
          ao_gmat:                     0.27 0.27
            start thread:              0.27 0.25
            stop thread:               0.00 0.01
          init pmax:                   0.00 0.00
          local data:                  0.00 0.00
          setup:                       0.05 0.06
          sum:                         0.00 0.00
          symm:                        0.09 0.07
  input:                               0.19 0.20
    vector:                            0.03 0.04
      density:                         0.01 0.00
      evals:                           0.00 0.00
      extrap:                          0.00 0.01
      fock:                            0.01 0.02
        accum:                         0.00 0.00
        ao_gmat:                       0.00 0.01
          start thread:                0.00 0.00
          stop thread:                 0.00 0.00
        init pmax:                     0.00 0.00
        local data:                    0.00 0.00
        setup:                         0.01 0.01
        sum:                           0.00 0.00
        symm:                          0.00 0.01

  End Time: Sat Apr  6 14:15:08 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2006311ppgssc2vt0gs.qci0000644001335200001440000000141210250460752025025 0ustar  cljanssuserstest_basis:
6-311++G**
method:
mp2
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0001
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
yes
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
gramschmidt
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2006311ppgssc2vt0sym.in0000644001335200001440000000327610250460752025070 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      orthog_method = symmetric
      lindep_tol = 0.0001
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2006311ppgssc2vt0sym.out0000644001335200001440000003433110250460752025265 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:15:08 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            17     2    11     6
        Maximum orthogonalization residual = 6.20016
        Minimum orthogonalization residual = 0.00374859
        The number of electrons in the projected density = 9.99429

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2omp2006311ppgssc2vt0sym
    restart_file  = orthog_h2omp2006311ppgssc2vt0sym.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    32008 Bytes
  Total memory used per node:     376088 Bytes
  Memory required for one pass:   376088 Bytes
  Minimum memory required:        109976 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     36       16       5  
   nocc   nvir   nfzc   nfzv
    5      31     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                150928 integrals
  iter     1 energy =  -75.7439939135 delta = 8.44091e-02
                150928 integrals
  iter     2 energy =  -76.0353464934 delta = 2.76627e-02
                150928 integrals
  iter     3 energy =  -76.0499225462 delta = 6.20417e-03
                150928 integrals
  iter     4 energy =  -76.0521056651 delta = 2.07850e-03
                150928 integrals
  iter     5 energy =  -76.0525719318 delta = 9.07125e-04
                150928 integrals
  iter     6 energy =  -76.0526768733 delta = 6.42400e-04
                150928 integrals
  iter     7 energy =  -76.0526778700 delta = 4.64136e-05
                150928 integrals
  iter     8 energy =  -76.0526780059 delta = 1.97524e-05
                150928 integrals
  iter     9 energy =  -76.0526780125 delta = 3.92090e-06
                150928 integrals
  iter    10 energy =  -76.0526780126 delta = 6.85857e-07
                150928 integrals
  iter    11 energy =  -76.0526780126 delta = 1.14806e-07
                150928 integrals
  iter    12 energy =  -76.0526780126 delta = 7.00417e-08

  HOMO is     1  B2 =  -0.508797
  LUMO is     4  A1 =   0.043753

  total scf energy =  -76.0526780126

  Memory used for integral intermediates: 906576 Bytes
  Memory used for integral storage:       15390676 Bytes
  Size of global distributed array:       259200 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  1.5% complete
    working on shell pair (  4   2), 10.3% complete
    working on shell pair (  6   3), 19.1% complete
    working on shell pair (  8   0), 27.9% complete
    working on shell pair (  9   3), 36.8% complete
    working on shell pair ( 10   5), 45.6% complete
    working on shell pair ( 11   6), 54.4% complete
    working on shell pair ( 12   6), 63.2% complete
    working on shell pair ( 13   5), 72.1% complete
    working on shell pair ( 14   3), 80.9% complete
    working on shell pair ( 15   0), 89.7% complete
    working on shell pair ( 15  12), 98.5% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  1.5% complete
    working on shell pair (  4   2), 10.3% complete
    working on shell pair (  6   3), 19.1% complete
    working on shell pair (  8   0), 27.9% complete
    working on shell pair (  9   3), 36.8% complete
    working on shell pair ( 10   5), 45.6% complete
    working on shell pair ( 11   6), 54.4% complete
    working on shell pair ( 12   6), 63.2% complete
    working on shell pair ( 13   5), 72.1% complete
    working on shell pair ( 14   3), 80.9% complete
    working on shell pair ( 15   0), 89.7% complete
    working on shell pair ( 15  12), 98.5% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.03329522  1  B2  1  B2 ->  3  B2  3  B2 (+-+-)
     2  -0.02515563  3  A1  3  A1 ->  9  A1  9  A1 (+-+-)
     3  -0.02489037  1  B1  1  B1 ->  5  B1  5  B1 (+-+-)
     4  -0.02300646  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     5  -0.02212665  1  B2  1  B2 ->  3  B2  2  B2 (+-+-)
     6  -0.02129041  1  B2  3  A1 ->  3  B2  9  A1 (+-+-)
     7  -0.01939343  1  B1  1  B1 ->  6  B1  6  B1 (+-+-)
     8  -0.01931134  1  B1  1  B1 ->  8  A1  8  A1 (+-+-)
     9   0.01830387  1  B2  1  B1 ->  3  B2  6  B1 (+-+-)
    10  -0.01813837  3  A1  3  A1 ->  5  B1  5  B1 (+-+-)

  RHF energy [au]:                    -76.052678012647
  MP2 correlation energy [au]:         -0.240431205453
  MP2 energy [au]:                    -76.293109218100

  D1(MP2)                =   0.01649645
  S2 matrix 1-norm       =   0.01576063
  S2 matrix inf-norm     =   0.03913642
  S2 diagnostic          =   0.00755120

  Largest S2 values (unique determinants):
     1   0.01576063  1  B2 ->  2  B2
     2   0.00865904  3  A1 ->  5  A1
     3   0.00623380  3  A1 ->  6  A1
     4   0.00462105  1  B1 ->  8  B1
     5  -0.00412080  1  B2 ->  6  B2
     6   0.00411318  1  B1 ->  6  B1
     7  -0.00383565  3  A1 -> 16  A1
     8   0.00372487  3  A1 ->  4  A1
     9   0.00371863  1  B1 -> 11  B1
    10  -0.00322294  2  A1 ->  5  A1

  D2(MP1) =   0.11104659

  CPHF: iter =  1 rms(P) = 0.0049337172 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0007467551 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003161877 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000492962 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000088594 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000016221 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000001955 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000237 eps = 0.0000000100
  CPHF: iter =  9 rms(P) = 0.0000000025 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000  -0.0000000000  -0.0159019794
       2   H   0.0033285813   0.0000000000   0.0079509897
       3   H  -0.0033285813   0.0000000000   0.0079509897

  Value of the MolecularEnergy:  -76.2931092181


  Gradient of the MolecularEnergy:
      1    0.0118793112
      2    0.0098092604

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.438636e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.438636e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0.0000000000
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2omp2006311ppgssc2vt0sym.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                        CPU Wall
mpqc:                                  2.42 2.52
  calc:                                2.21 2.32
    mp2-mem:                           2.20 2.32
      Laj:                             0.10 0.11
        make_gmat for Laj:             0.09 0.10
          gmat:                        0.09 0.10
      Pab and Wab:                     0.00 0.00
      Pkj and Wkj:                     0.05 0.05
        make_gmat for Wkj:             0.03 0.03
          gmat:                        0.03 0.03
      cphf:                            0.33 0.28
        gmat:                          0.27 0.25
      hcore contrib.:                  0.02 0.03
      mp2 passes:                      0.82 0.88
        1. q.b.t.:                     0.01 0.01
        2. q.b.t.:                     0.01 0.01
        3. q.t.:                       0.01 0.01
        3.qbt+4.qbt+non-sep contrib.:  0.41 0.46
        4. q.t.:                       0.01 0.01
        Pab and Wab:                   0.03 0.03
        Pkj and Wkj:                   0.01 0.01
        Waj and Laj:                   0.00 0.01
        compute ecorr:                 0.00 0.00
        divide (ia|jb)'s:              0.00 0.00
        erep+1.qt+2.qt:                0.33 0.33
      overlap contrib.:                0.01 0.01
      sep 2PDM contrib.:               0.27 0.33
      vector:                          0.43 0.47
        density:                       0.02 0.01
        evals:                         0.02 0.01
        extrap:                        0.02 0.02
        fock:                          0.35 0.41
          accum:                       0.00 0.00
          ao_gmat:                     0.24 0.27
            start thread:              0.24 0.25
            stop thread:               0.00 0.01
          init pmax:                   0.00 0.00
          local data:                  0.00 0.00
          setup:                       0.04 0.06
          sum:                         0.00 0.00
          symm:                        0.07 0.07
  input:                               0.20 0.20
    vector:                            0.05 0.04
      density:                         0.01 0.00
      evals:                           0.01 0.00
      extrap:                          0.01 0.01
      fock:                            0.01 0.02
        accum:                         0.00 0.00
        ao_gmat:                       0.01 0.01
          start thread:                0.01 0.00
          stop thread:                 0.00 0.00
        init pmax:                     0.00 0.00
        local data:                    0.00 0.00
        setup:                         0.00 0.01
        sum:                           0.00 0.00
        symm:                          0.00 0.01

  End Time: Sat Apr  6 14:15:10 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2006311ppgssc2vt0sym.qci0000644001335200001440000000141010250460752025222 0ustar  cljanssuserstest_basis:
6-311++G**
method:
mp2
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0001
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
yes
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
symmetric
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2006311ppgssc2vt1can.in0000644001335200001440000000327610250460752025022 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      orthog_method = canonical
      lindep_tol = 0.0500
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2006311ppgssc2vt1can.out0000644001335200001440000003423610250460752025223 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:15:10 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using canonical orthogonalization.
        n(SO):            17     2    11     6
        n(orthog SO):     10     2     6     5
        WARNING: 13 basis functions discarded.
        Maximum orthogonalization residual = 6.20016
        Minimum orthogonalization residual = 0.375606
        The number of electrons in the projected density = 9.90103

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2omp2006311ppgssc2vt1can
    restart_file  = orthog_h2omp2006311ppgssc2vt1can.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    16928 Bytes
  Total memory used per node:     361008 Bytes
  Memory required for one pass:   361008 Bytes
  Minimum memory required:        94896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     36       16       5  
   nocc   nvir   nfzc   nfzv
    5      18     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                150627 integrals
  iter     1 energy =  -75.5025948311 delta = 7.08586e-02
                150927 integrals
  iter     2 energy =  -75.7092599097 delta = 1.68839e-02
                150911 integrals
  iter     3 energy =  -75.7233661931 delta = 4.23066e-03
                150928 integrals
  iter     4 energy =  -75.7246454531 delta = 1.10644e-03
                150917 integrals
  iter     5 energy =  -75.7247784511 delta = 4.94885e-04
                150928 integrals
  iter     6 energy =  -75.7247823789 delta = 4.83441e-05
                150896 integrals
  iter     7 energy =  -75.7247826645 delta = 2.05415e-05
                150852 integrals
  iter     8 energy =  -75.7247826936 delta = 7.62510e-06
                150928 integrals
  iter     9 energy =  -75.7247827034 delta = 9.14919e-07
                150911 integrals
  iter    10 energy =  -75.7247827034 delta = 1.05050e-07
                150928 integrals
  iter    11 energy =  -75.7247827034 delta = 3.91175e-08

  HOMO is     1  B2 =  -0.559438
  LUMO is     4  A1 =   0.131263

  total scf energy =  -75.7247827034

  Memory used for integral intermediates: 906576 Bytes
  Memory used for integral storage:       15383136 Bytes
  Size of global distributed array:       259200 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  1.5% complete
    working on shell pair (  4   2), 10.3% complete
    working on shell pair (  6   3), 19.1% complete
    working on shell pair (  8   0), 27.9% complete
    working on shell pair (  9   3), 36.8% complete
    working on shell pair ( 10   5), 45.6% complete
    working on shell pair ( 11   6), 54.4% complete
    working on shell pair ( 12   6), 63.2% complete
    working on shell pair ( 13   5), 72.1% complete
    working on shell pair ( 14   3), 80.9% complete
    working on shell pair ( 15   0), 89.7% complete
    working on shell pair ( 15  12), 98.5% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  1.5% complete
    working on shell pair (  4   2), 10.3% complete
    working on shell pair (  6   3), 19.1% complete
    working on shell pair (  8   0), 27.9% complete
    working on shell pair (  9   3), 36.8% complete
    working on shell pair ( 10   5), 45.6% complete
    working on shell pair ( 11   6), 54.4% complete
    working on shell pair ( 12   6), 63.2% complete
    working on shell pair ( 13   5), 72.1% complete
    working on shell pair ( 14   3), 80.9% complete
    working on shell pair ( 15   0), 89.7% complete
    working on shell pair ( 15  12), 98.5% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04179652  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     2  -0.04031059  3  A1  3  A1 ->  5  A1  5  A1 (+-+-)
     3   0.03222218  1  B2  3  A1 ->  2  B2  5  A1 (+-+-)
     4  -0.03167184  1  B1  1  B1 ->  3  B1  3  B1 (+-+-)
     5  -0.02972808  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     6  -0.02806606  1  B2  3  A1 ->  5  A1  2  B2 (++++)
     7  -0.02722072  1  B2  1  B1 ->  2  B2  2  B1 (+-+-)
     8   0.02717229  3  A1  1  B1 ->  5  A1  2  B1 (+-+-)
     9  -0.02397404  1  B2  1  B1 ->  2  B2  2  B1 (++++)
    10  -0.02312066  1  B1  1  B1 ->  6  A1  6  A1 (+-+-)

  RHF energy [au]:                    -75.724782703372
  MP2 correlation energy [au]:         -0.184373724779
  MP2 energy [au]:                    -75.909156428151

  D1(MP2)                =   0.01411662
  S2 matrix 1-norm       =   0.01307236
  S2 matrix inf-norm     =   0.02310115
  S2 diagnostic          =   0.00658649

  Largest S2 values (unique determinants):
     1  -0.01307236  1  B2 ->  2  B2
     2   0.00843879  3  A1 ->  5  A1
     3   0.00556523  1  B1 ->  5  B1
     4  -0.00543469  2  A1 ->  4  A1
     5   0.00516129  1  B1 ->  6  B1
     6   0.00473750  3  A1 ->  8  A1
     7  -0.00452204  1  B2 ->  5  B2
     8   0.00356418  3  A1 ->  9  A1
     9  -0.00298169  2  A1 ->  6  A1
    10  -0.00291834  2  A1 ->  5  A1

  D2(MP1) =   0.10045361

  CPHF: iter =  1 rms(P) = 0.0054400176 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0012773105 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0002958829 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000302173 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000047493 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000007461 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000820 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000066 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000   0.1707777856
       2   H   0.1245034910  -0.0000000000  -0.0853888928
       3   H  -0.1245034910  -0.0000000000  -0.0853888928

  Value of the MolecularEnergy:  -75.9091564282


  Gradient of the MolecularEnergy:
      1   -0.1597605054
      2    0.1416551222

  MBPT2:
    Function Parameters:
      value_accuracy    = 7.869135e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 7.869135e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0.0000000000
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2omp2006311ppgssc2vt1can.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                        CPU Wall
mpqc:                                  2.25 2.40
  calc:                                2.06 2.20
    mp2-mem:                           2.06 2.20
      Laj:                             0.11 0.11
        make_gmat for Laj:             0.10 0.10
          gmat:                        0.10 0.10
      Pab and Wab:                     0.00 0.00
      Pkj and Wkj:                     0.04 0.05
        make_gmat for Wkj:             0.02 0.03
          gmat:                        0.02 0.03
      cphf:                            0.32 0.24
        gmat:                          0.25 0.22
      hcore contrib.:                  0.02 0.03
      mp2 passes:                      0.76 0.83
        1. q.b.t.:                     0.01 0.00
        2. q.b.t.:                     0.00 0.01
        3. q.t.:                       0.01 0.01
        3.qbt+4.qbt+non-sep contrib.:  0.40 0.47
        4. q.t.:                       0.00 0.00
        Pab and Wab:                   0.00 0.01
        Pkj and Wkj:                   0.01 0.00
        Waj and Laj:                   0.00 0.00
        compute ecorr:                 0.00 0.00
        divide (ia|jb)'s:              0.00 0.00
        erep+1.qt+2.qt:                0.33 0.33
      overlap contrib.:                0.01 0.01
      sep 2PDM contrib.:               0.27 0.33
      vector:                          0.38 0.43
        density:                       0.01 0.00
        evals:                         0.01 0.01
        extrap:                        0.03 0.02
        fock:                          0.30 0.38
          accum:                       0.00 0.00
          ao_gmat:                     0.21 0.25
            start thread:              0.21 0.23
            stop thread:               0.00 0.01
          init pmax:                   0.00 0.00
          local data:                  0.00 0.00
          setup:                       0.04 0.05
          sum:                         0.00 0.00
          symm:                        0.04 0.06
  input:                               0.19 0.20
    vector:                            0.04 0.04
      density:                         0.00 0.00
      evals:                           0.00 0.00
      extrap:                          0.00 0.01
      fock:                            0.03 0.02
        accum:                         0.00 0.00
        ao_gmat:                       0.00 0.01
          start thread:                0.00 0.00
          stop thread:                 0.00 0.00
        init pmax:                     0.00 0.00
        local data:                    0.00 0.00
        setup:                         0.00 0.01
        sum:                           0.00 0.00
        symm:                          0.03 0.01

  End Time: Sat Apr  6 14:15:13 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2006311ppgssc2vt1can.qci0000644001335200001440000000141010250460752025154 0ustar  cljanssuserstest_basis:
6-311++G**
method:
mp2
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0500
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
yes
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
canonical
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2006311ppgssc2vt1gs.in0000644001335200001440000000330010250460752024656 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      orthog_method = gramschmidt
      lindep_tol = 0.0500
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2006311ppgssc2vt1gs.out0000644001335200001440000003445710250460752025100 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:15:13 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using Gram-Schmidt orthogonalization.
        n(SO):            17     2    11     6
        n(orthog SO):     16     2     9     6
        WARNING: 3 basis functions discarded.
        Maximum orthogonalization residual = 1
        Minimum orthogonalization residual = 0.0964867
        The number of electrons in the projected density = 9.99345

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2omp2006311ppgssc2vt1gs
    restart_file  = orthog_h2omp2006311ppgssc2vt1gs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    28048 Bytes
  Total memory used per node:     372128 Bytes
  Memory required for one pass:   372128 Bytes
  Minimum memory required:        106016 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     36       16       5  
   nocc   nvir   nfzc   nfzv
    5      28     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                147326 integrals
  iter     1 energy =  -75.7427383609 delta = 8.45371e-02
                150822 integrals
  iter     2 energy =  -76.0352621803 delta = 2.69078e-02
                150820 integrals
  iter     3 energy =  -76.0498703198 delta = 6.41265e-03
                150822 integrals
  iter     4 energy =  -76.0520184558 delta = 2.05220e-03
                150764 integrals
  iter     5 energy =  -76.0524787797 delta = 9.44177e-04
                150792 integrals
  iter     6 energy =  -76.0525845083 delta = 6.60451e-04
                150822 integrals
  iter     7 energy =  -76.0525853919 delta = 4.00333e-05
                150734 integrals
  iter     8 energy =  -76.0525855155 delta = 1.69510e-05
                150822 integrals
  iter     9 energy =  -76.0525855217 delta = 3.89405e-06
                150745 integrals
  iter    10 energy =  -76.0525855218 delta = 7.61642e-07
                150822 integrals
  iter    11 energy =  -76.0525855218 delta = 1.13287e-07
                150801 integrals
  iter    12 energy =  -76.0525855218 delta = 7.52282e-08

  HOMO is     1  B2 =  -0.508519
  LUMO is     4  A1 =   0.043806

  total scf energy =  -76.0525855218

  Memory used for integral intermediates: 906576 Bytes
  Memory used for integral storage:       15388696 Bytes
  Size of global distributed array:       259200 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  1.5% complete
    working on shell pair (  4   2), 10.3% complete
    working on shell pair (  6   3), 19.1% complete
    working on shell pair (  8   0), 27.9% complete
    working on shell pair (  9   3), 36.8% complete
    working on shell pair ( 10   5), 45.6% complete
    working on shell pair ( 11   6), 54.4% complete
    working on shell pair ( 12   6), 63.2% complete
    working on shell pair ( 13   5), 72.1% complete
    working on shell pair ( 14   3), 80.9% complete
    working on shell pair ( 15   0), 89.7% complete
    working on shell pair ( 15  12), 98.5% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  1.5% complete
    working on shell pair (  4   2), 10.3% complete
    working on shell pair (  6   3), 19.1% complete
    working on shell pair (  8   0), 27.9% complete
    working on shell pair (  9   3), 36.8% complete
    working on shell pair ( 10   5), 45.6% complete
    working on shell pair ( 11   6), 54.4% complete
    working on shell pair ( 12   6), 63.2% complete
    working on shell pair ( 13   5), 72.1% complete
    working on shell pair ( 14   3), 80.9% complete
    working on shell pair ( 15   0), 89.7% complete
    working on shell pair ( 15  12), 98.5% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.03329860  1  B2  1  B2 ->  3  B2  3  B2 (+-+-)
     2  -0.03114085  1  B1  1  B1 ->  3  B1  3  B1 (+-+-)
     3  -0.02456784  3  A1  3  A1 ->  8  A1  8  A1 (+-+-)
     4  -0.02312825  3  A1  3  A1 ->  3  B1  3  B1 (+-+-)
     5  -0.02301904  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     6   0.02213157  1  B2  1  B2 ->  3  B2  2  B2 (+-+-)
     7  -0.02174220  1  B1  1  B1 ->  4  B1  4  B1 (+-+-)
     8  -0.02099624  1  B2  3  A1 ->  3  B2  8  A1 (+-+-)
     9  -0.02034757  1  B1  1  B1 ->  7  A1  7  A1 (+-+-)
    10  -0.02021065  3  A1  3  A1 ->  5  A1  5  A1 (+-+-)

  RHF energy [au]:                    -76.052585521819
  MP2 correlation energy [au]:         -0.240202533901
  MP2 energy [au]:                    -76.292788055720

  D1(MP2)                =   0.01650165
  S2 matrix 1-norm       =   0.01576331
  S2 matrix inf-norm     =   0.03466905
  S2 diagnostic          =   0.00752204

  Largest S2 values (unique determinants):
     1  -0.01576331  1  B2 ->  2  B2
     2  -0.01081951  3  A1 ->  5  A1
     3  -0.00413018  1  B1 ->  2  B1
     4  -0.00412347  1  B2 ->  6  B2
     5  -0.00402661  1  B1 ->  4  B1
     6   0.00398097  1  B1 ->  7  B1
     7  -0.00384883  3  A1 -> 15  A1
     8   0.00372017  1  B1 ->  9  B1
     9  -0.00369691  3  A1 ->  4  A1
    10   0.00340122  3  A1 -> 12  A1

  D2(MP1) =   0.11088079

  CPHF: iter =  1 rms(P) = 0.0049756739 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0007938077 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003556000 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000484926 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000090551 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000015643 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000001882 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000238 eps = 0.0000000100
  CPHF: iter =  9 rms(P) = 0.0000000023 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000  -0.0000000000  -0.0151338801
       2   H   0.0035870824   0.0000000000   0.0075669400
       3   H  -0.0035870824   0.0000000000   0.0075669400

  Value of the MolecularEnergy:  -76.2927880557


  Gradient of the MolecularEnergy:
      1    0.0112213099
      2    0.0099817040

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.193583e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.193583e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0.0000000000
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2omp2006311ppgssc2vt1gs.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                        CPU Wall
mpqc:                                  2.38 2.51
  calc:                                2.17 2.31
    mp2-mem:                           2.17 2.31
      Laj:                             0.09 0.11
        make_gmat for Laj:             0.08 0.10
          gmat:                        0.08 0.10
      Pab and Wab:                     0.00 0.00
      Pkj and Wkj:                     0.05 0.05
        make_gmat for Wkj:             0.03 0.03
          gmat:                        0.03 0.03
      cphf:                            0.30 0.28
        gmat:                          0.26 0.25
      hcore contrib.:                  0.02 0.03
      mp2 passes:                      0.80 0.87
        1. q.b.t.:                     0.01 0.01
        2. q.b.t.:                     0.01 0.01
        3. q.t.:                       0.01 0.01
        3.qbt+4.qbt+non-sep contrib.:  0.41 0.46
        4. q.t.:                       0.01 0.01
        Pab and Wab:                   0.03 0.02
        Pkj and Wkj:                   0.00 0.00
        Waj and Laj:                   0.00 0.00
        compute ecorr:                 0.00 0.00
        divide (ia|jb)'s:              0.00 0.00
        erep+1.qt+2.qt:                0.32 0.34
      overlap contrib.:                0.01 0.01
      sep 2PDM contrib.:               0.27 0.33
      vector:                          0.48 0.47
        density:                       0.00 0.01
        evals:                         0.02 0.01
        extrap:                        0.02 0.02
        fock:                          0.42 0.41
          accum:                       0.00 0.00
          ao_gmat:                     0.26 0.27
            start thread:              0.26 0.25
            stop thread:               0.00 0.01
          init pmax:                   0.00 0.00
          local data:                  0.00 0.00
          setup:                       0.07 0.06
          sum:                         0.00 0.00
          symm:                        0.07 0.07
  input:                               0.20 0.20
    vector:                            0.04 0.04
      density:                         0.00 0.00
      evals:                           0.01 0.00
      extrap:                          0.00 0.01
      fock:                            0.02 0.02
        accum:                         0.00 0.00
        ao_gmat:                       0.00 0.01
          start thread:                0.00 0.00
          stop thread:                 0.00 0.00
        init pmax:                     0.00 0.00
        local data:                    0.00 0.00
        setup:                         0.02 0.01
        sum:                           0.00 0.00
        symm:                          0.00 0.01

  End Time: Sat Apr  6 14:15:15 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2006311ppgssc2vt1gs.qci0000644001335200001440000000141210250460752025026 0ustar  cljanssuserstest_basis:
6-311++G**
method:
mp2
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0500
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
yes
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
gramschmidt
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2006311ppgssc2vt1sym.in0000644001335200001440000000327610250460752025071 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      orthog_method = symmetric
      lindep_tol = 0.0500
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2006311ppgssc2vt1sym.out0000644001335200001440000003464310250460752025274 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:15:15 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        WARNING: 13 basis functions ignored in symmetric orthogonalization.
        Using symmetric orthogonalization.
        n(SO):            17     2    11     6
        Maximum orthogonalization residual = 6.20016
        Minimum orthogonalization residual = 0.375606
        The number of electrons in the projected density = 9.90103

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2omp2006311ppgssc2vt1sym
    restart_file  = orthog_h2omp2006311ppgssc2vt1sym.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    32008 Bytes
  Total memory used per node:     376088 Bytes
  Memory required for one pass:   376088 Bytes
  Minimum memory required:        109976 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     36       16       5  
   nocc   nvir   nfzc   nfzv
    5      31     0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                150627 integrals
  iter     1 energy =  -75.5025948311 delta = 7.08586e-02
                150927 integrals
  iter     2 energy =  -75.7092599097 delta = 1.68839e-02
                150911 integrals
  iter     3 energy =  -75.7233661931 delta = 4.23066e-03
                150928 integrals
  iter     4 energy =  -75.7246454531 delta = 1.10644e-03
                150917 integrals
  iter     5 energy =  -75.7247784511 delta = 4.94885e-04
                150928 integrals
  iter     6 energy =  -75.7247823789 delta = 4.83441e-05
                150896 integrals
  iter     7 energy =  -75.7247826645 delta = 2.05415e-05
                150852 integrals
  iter     8 energy =  -75.7247826936 delta = 7.62510e-06
                150928 integrals
  iter     9 energy =  -75.7247827034 delta = 9.14919e-07
                150911 integrals
  iter    10 energy =  -75.7247827034 delta = 1.05050e-07
                150928 integrals
  iter    11 energy =  -75.7247827034 delta = 3.91175e-08

  HOMO is     1  B2 =  -0.559438
  LUMO is     4  A1 =  -0.000000

  total scf energy =  -75.7247827034
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.

  Memory used for integral intermediates: 906576 Bytes
  Memory used for integral storage:       15390676 Bytes
  Size of global distributed array:       259200 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  1.5% complete
    working on shell pair (  4   2), 10.3% complete
    working on shell pair (  6   3), 19.1% complete
    working on shell pair (  8   0), 27.9% complete
    working on shell pair (  9   3), 36.8% complete
    working on shell pair ( 10   5), 45.6% complete
    working on shell pair ( 11   6), 54.4% complete
    working on shell pair ( 12   6), 63.2% complete
    working on shell pair ( 13   5), 72.1% complete
    working on shell pair ( 14   3), 80.9% complete
    working on shell pair ( 15   0), 89.7% complete
    working on shell pair ( 15  12), 98.5% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  1.5% complete
    working on shell pair (  4   2), 10.3% complete
    working on shell pair (  6   3), 19.1% complete
    working on shell pair (  8   0), 27.9% complete
    working on shell pair (  9   3), 36.8% complete
    working on shell pair ( 10   5), 45.6% complete
    working on shell pair ( 11   6), 54.4% complete
    working on shell pair ( 12   6), 63.2% complete
    working on shell pair ( 13   5), 72.1% complete
    working on shell pair ( 14   3), 80.9% complete
    working on shell pair ( 15   0), 89.7% complete
    working on shell pair ( 15  12), 98.5% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04179652  1  B2  1  B2 ->  3  B2  3  B2 (+-+-)
     2  -0.04031059  3  A1  3  A1 -> 12  A1 12  A1 (+-+-)
     3  -0.03222218  1  B2  3  A1 ->  3  B2 12  A1 (+-+-)
     4  -0.03167184  1  B1  1  B1 ->  8  B1  8  B1 (+-+-)
     5  -0.02972808  1  B1  1  B1 ->  7  B1  7  B1 (+-+-)
     6   0.02806606  1  B2  3  A1 -> 12  A1  3  B2 (++++)
     7   0.02722072  1  B2  1  B1 ->  3  B2  7  B1 (+-+-)
     8   0.02717229  3  A1  1  B1 -> 12  A1  7  B1 (+-+-)
     9   0.02397404  1  B2  1  B1 ->  3  B2  7  B1 (++++)
    10  -0.02312066  1  B1  1  B1 -> 13  A1 13  A1 (+-+-)

  RHF energy [au]:                    -75.724782703372
  MP2 correlation energy [au]:         -0.184373724779
  MP2 energy [au]:                    -75.909156428151

  D1(MP2)                =   0.01411662
  S2 matrix 1-norm       =   0.01307236
  S2 matrix inf-norm     =   0.02310115
  S2 diagnostic          =   0.00658649

  Largest S2 values (unique determinants):
     1  -0.01307236  1  B2 ->  3  B2
     2  -0.00843879  3  A1 -> 12  A1
     3   0.00556523  1  B1 -> 10  B1
     4   0.00543469  2  A1 -> 11  A1
     5   0.00516129  1  B1 -> 11  B1
     6   0.00473750  3  A1 -> 15  A1
     7   0.00452204  1  B2 ->  6  B2
     8   0.00356418  3  A1 -> 16  A1
     9   0.00298169  2  A1 -> 13  A1
    10   0.00291834  2  A1 -> 12  A1

  D2(MP1) =   0.10045361

  CPHF: iter =  1 rms(P) = 0.0054400176 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0012773105 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0002958829 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000302173 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000047493 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000007461 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000820 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000066 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000   0.1707777856
       2   H   0.1245034910  -0.0000000000  -0.0853888928
       3   H  -0.1245034910  -0.0000000000  -0.0853888928

  Value of the MolecularEnergy:  -75.9091564282


  Gradient of the MolecularEnergy:
      1   -0.1597605054
      2    0.1416551222

  MBPT2:
    Function Parameters:
      value_accuracy    = 7.869135e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 7.869135e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0.0000000000
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2omp2006311ppgssc2vt1sym.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                        CPU Wall
mpqc:                                  2.36 2.47
  calc:                                2.16 2.26
    mp2-mem:                           2.15 2.26
      Laj:                             0.09 0.11
        make_gmat for Laj:             0.08 0.10
          gmat:                        0.08 0.10
      Pab and Wab:                     0.00 0.00
      Pkj and Wkj:                     0.06 0.05
        make_gmat for Wkj:             0.04 0.03
          gmat:                        0.04 0.03
      cphf:                            0.30 0.25
        gmat:                          0.25 0.22
      hcore contrib.:                  0.03 0.03
      mp2 passes:                      0.81 0.88
        1. q.b.t.:                     0.01 0.01
        2. q.b.t.:                     0.01 0.01
        3. q.t.:                       0.01 0.01
        3.qbt+4.qbt+non-sep contrib.:  0.40 0.46
        4. q.t.:                       0.01 0.01
        Pab and Wab:                   0.03 0.03
        Pkj and Wkj:                   0.01 0.01
        Waj and Laj:                   0.00 0.01
        compute ecorr:                 0.00 0.00
        divide (ia|jb)'s:              0.00 0.00
        erep+1.qt+2.qt:                0.33 0.34
      overlap contrib.:                0.01 0.01
      sep 2PDM contrib.:               0.26 0.33
      vector:                          0.42 0.44
        density:                       0.02 0.00
        evals:                         0.00 0.01
        extrap:                        0.03 0.02
        fock:                          0.35 0.38
          accum:                       0.00 0.00
          ao_gmat:                     0.25 0.25
            start thread:              0.25 0.23
            stop thread:               0.00 0.01
          init pmax:                   0.00 0.00
          local data:                  0.01 0.00
          setup:                       0.03 0.05
          sum:                         0.00 0.00
          symm:                        0.05 0.06
  input:                               0.20 0.20
    vector:                            0.05 0.04
      density:                         0.01 0.00
      evals:                           0.01 0.00
      extrap:                          0.00 0.01
      fock:                            0.02 0.02
        accum:                         0.00 0.00
        ao_gmat:                       0.01 0.01
          start thread:                0.01 0.00
          stop thread:                 0.00 0.00
        init pmax:                     0.00 0.00
        local data:                    0.00 0.00
        setup:                         0.01 0.01
        sum:                           0.00 0.00
        symm:                          0.00 0.01

  End Time: Sat Apr  6 14:15:18 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2006311ppgssc2vt1sym.qci0000644001335200001440000000141010250460752025223 0ustar  cljanssuserstest_basis:
6-311++G**
method:
mp2
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0500
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
yes
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
symmetric
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v1006311ppgssc2vt0can.in0000644001335200001440000000332010250460752025256 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    algorithm = v1
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      orthog_method = canonical
      lindep_tol = 0.0001
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v1006311ppgssc2vt0can.out0000644001335200001440000002336110250460752025466 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:15:18 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using canonical orthogonalization.
        n(SO):            17     2    11     6
        Maximum orthogonalization residual = 6.20016
        Minimum orthogonalization residual = 0.00374859
        The number of electrons in the projected density = 9.99429

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2omp2v1006311ppgssc2vt0can
    restart_file  = orthog_h2omp2v1006311ppgssc2vt0can.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v1)
  nproc = 1
  Memory available per node:      32000000 Bytes
  Total memory used per node:     232100 Bytes
  Memory required for one pass:   232100 Bytes
  Minimum memory required:        85220 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
     1      0     36      16       5       5       0     31     0     0  

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                150928 integrals
  iter     1 energy =  -75.7439939135 delta = 8.44091e-02
                150928 integrals
  iter     2 energy =  -76.0353464934 delta = 2.76627e-02
                150928 integrals
  iter     3 energy =  -76.0499225462 delta = 6.20417e-03
                150928 integrals
  iter     4 energy =  -76.0521056651 delta = 2.07850e-03
                150928 integrals
  iter     5 energy =  -76.0525719318 delta = 9.07125e-04
                150928 integrals
  iter     6 energy =  -76.0526768733 delta = 6.42400e-04
                150928 integrals
  iter     7 energy =  -76.0526778700 delta = 4.64136e-05
                150928 integrals
  iter     8 energy =  -76.0526780059 delta = 1.97524e-05
                150928 integrals
  iter     9 energy =  -76.0526780125 delta = 3.92090e-06
                150928 integrals
  iter    10 energy =  -76.0526780126 delta = 6.85857e-07
                150928 integrals
  iter    11 energy =  -76.0526780126 delta = 1.14806e-07
                150928 integrals
  iter    12 energy =  -76.0526780126 delta = 7.00417e-08

  HOMO is     1  B2 =  -0.508797
  LUMO is     4  A1 =   0.043753

  total scf energy =  -76.0526780126
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 18496
  Number of shell quartets for which AO integrals
  were computed: 18496
  ROHF energy [au]:                   -76.052678012647
  OPT1 energy [au]:                   -76.293109218100
  OPT2 second order correction [au]:   -0.240431205453
  OPT2 energy [au]:                   -76.293109218100
  ZAPT2 correlation energy [au]:       -0.240431205453
  ZAPT2 energy [au]:                  -76.293109218100

  Value of the MolecularEnergy:  -76.2931092181

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.438638e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.438638e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2omp2v1006311ppgssc2vt0can.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                              CPU Wall
mpqc:                        0.96 1.06
  calc:                      0.76 0.85
    4. quart. tr.:           0.00 0.00
      bcast0 socc_sum:       0.00 0.00
    RS loop:                 0.32 0.35
      2. quart. tr.:         0.04 0.03
      3. quart. tr.:         0.02 0.01
      PQ loop:               0.24 0.28
      bzerofast trans_int1:  0.01 0.01
      bzerofast trans_int2:  0.01 0.01
      sum int:               0.00 0.00
    collect:                 0.00 0.00
    compute ecorr:           0.00 0.00
    vector:                  0.41 0.47
      density:               0.00 0.01
      evals:                 0.02 0.01
      extrap:                0.04 0.02
      fock:                  0.31 0.41
        accum:               0.00 0.00
        ao_gmat:             0.23 0.26
          start thread:      0.23 0.25
          stop thread:       0.00 0.01
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.03 0.06
        sum:                 0.00 0.00
        symm:                0.05 0.07
  input:                     0.20 0.20
    vector:                  0.04 0.04
      density:               0.00 0.00
      evals:                 0.00 0.00
      extrap:                0.02 0.01
      fock:                  0.02 0.02
        accum:               0.00 0.00
        ao_gmat:             0.00 0.01
          start thread:      0.00 0.00
          stop thread:       0.00 0.00
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.00 0.01
        sum:                 0.00 0.00
        symm:                0.02 0.01

  End Time: Sat Apr  6 14:15:19 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v1006311ppgssc2vt0can.qci0000644001335200001440000000141110250460752025423 0ustar  cljanssuserstest_basis:
6-311++G**
method:
mp2v1
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0001
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
canonical
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v1006311ppgssc2vt0gs.in0000644001335200001440000000332210250460752025130 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    algorithm = v1
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      orthog_method = gramschmidt
      lindep_tol = 0.0001
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v1006311ppgssc2vt0gs.out0000644001335200001440000002335210250460752025336 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:15:19 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using Gram-Schmidt orthogonalization.
        n(SO):            17     2    11     6
        Maximum orthogonalization residual = 1
        Minimum orthogonalization residual = 0.0120185
        The number of electrons in the projected density = 9.99429

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2omp2v1006311ppgssc2vt0gs
    restart_file  = orthog_h2omp2v1006311ppgssc2vt0gs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v1)
  nproc = 1
  Memory available per node:      32000000 Bytes
  Total memory used per node:     232100 Bytes
  Memory required for one pass:   232100 Bytes
  Minimum memory required:        85220 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
     1      0     36      16       5       5       0     31     0     0  

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                150708 integrals
  iter     1 energy =  -75.7439938461 delta = 8.44091e-02
                150928 integrals
  iter     2 energy =  -76.0353465108 delta = 2.76627e-02
                150928 integrals
  iter     3 energy =  -76.0499225443 delta = 6.20420e-03
                150928 integrals
  iter     4 energy =  -76.0521056660 delta = 2.07851e-03
                150928 integrals
  iter     5 energy =  -76.0525719334 delta = 9.07128e-04
                150927 integrals
  iter     6 energy =  -76.0526768735 delta = 6.42393e-04
                150928 integrals
  iter     7 energy =  -76.0526778700 delta = 4.64144e-05
                150928 integrals
  iter     8 energy =  -76.0526780059 delta = 1.97525e-05
                150928 integrals
  iter     9 energy =  -76.0526780125 delta = 3.92088e-06
                150928 integrals
  iter    10 energy =  -76.0526780126 delta = 6.85873e-07
                150928 integrals
  iter    11 energy =  -76.0526780126 delta = 1.14805e-07
                150928 integrals
  iter    12 energy =  -76.0526780126 delta = 7.00417e-08

  HOMO is     1  B2 =  -0.508797
  LUMO is     4  A1 =   0.043753

  total scf energy =  -76.0526780126
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 18496
  Number of shell quartets for which AO integrals
  were computed: 18496
  ROHF energy [au]:                   -76.052678012647
  OPT1 energy [au]:                   -76.293109218100
  OPT2 second order correction [au]:   -0.240431205453
  OPT2 energy [au]:                   -76.293109218100
  ZAPT2 correlation energy [au]:       -0.240431205453
  ZAPT2 energy [au]:                  -76.293109218100

  Value of the MolecularEnergy:  -76.2931092181

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.438663e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.438663e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2omp2v1006311ppgssc2vt0gs.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                              CPU Wall
mpqc:                        1.05 1.06
  calc:                      0.86 0.85
    4. quart. tr.:           0.00 0.00
      bcast0 socc_sum:       0.00 0.00
    RS loop:                 0.35 0.35
      2. quart. tr.:         0.04 0.03
      3. quart. tr.:         0.01 0.01
      PQ loop:               0.27 0.29
      bzerofast trans_int1:  0.01 0.00
      bzerofast trans_int2:  0.00 0.01
      sum int:               0.01 0.00
    collect:                 0.00 0.00
    compute ecorr:           0.00 0.00
    vector:                  0.48 0.47
      density:               0.01 0.01
      evals:                 0.00 0.01
      extrap:                0.02 0.02
      fock:                  0.41 0.41
        accum:               0.00 0.00
        ao_gmat:             0.26 0.27
          start thread:      0.26 0.25
          stop thread:       0.00 0.01
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.07 0.06
        sum:                 0.00 0.00
        symm:                0.07 0.07
  input:                     0.19 0.20
    vector:                  0.04 0.04
      density:               0.01 0.00
      evals:                 0.01 0.00
      extrap:                0.01 0.01
      fock:                  0.00 0.02
        accum:               0.00 0.00
        ao_gmat:             0.00 0.01
          start thread:      0.00 0.00
          stop thread:       0.00 0.00
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.00 0.01
        sum:                 0.00 0.00
        symm:                0.00 0.01

  End Time: Sat Apr  6 14:15:20 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v1006311ppgssc2vt0gs.qci0000644001335200001440000000141310250460752025275 0ustar  cljanssuserstest_basis:
6-311++G**
method:
mp2v1
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0001
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
gramschmidt
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v1006311ppgssc2vt0sym.in0000644001335200001440000000332010250460752025325 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    algorithm = v1
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      orthog_method = symmetric
      lindep_tol = 0.0001
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v1006311ppgssc2vt0sym.out0000644001335200001440000002336110250460752025535 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:15:20 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            17     2    11     6
        Maximum orthogonalization residual = 6.20016
        Minimum orthogonalization residual = 0.00374859
        The number of electrons in the projected density = 9.99429

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2omp2v1006311ppgssc2vt0sym
    restart_file  = orthog_h2omp2v1006311ppgssc2vt0sym.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v1)
  nproc = 1
  Memory available per node:      32000000 Bytes
  Total memory used per node:     232100 Bytes
  Memory required for one pass:   232100 Bytes
  Minimum memory required:        85220 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
     1      0     36      16       5       5       0     31     0     0  

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                150928 integrals
  iter     1 energy =  -75.7439939135 delta = 8.44091e-02
                150928 integrals
  iter     2 energy =  -76.0353464934 delta = 2.76627e-02
                150928 integrals
  iter     3 energy =  -76.0499225462 delta = 6.20417e-03
                150928 integrals
  iter     4 energy =  -76.0521056651 delta = 2.07850e-03
                150928 integrals
  iter     5 energy =  -76.0525719318 delta = 9.07125e-04
                150928 integrals
  iter     6 energy =  -76.0526768733 delta = 6.42400e-04
                150928 integrals
  iter     7 energy =  -76.0526778700 delta = 4.64136e-05
                150928 integrals
  iter     8 energy =  -76.0526780059 delta = 1.97524e-05
                150928 integrals
  iter     9 energy =  -76.0526780125 delta = 3.92090e-06
                150928 integrals
  iter    10 energy =  -76.0526780126 delta = 6.85857e-07
                150928 integrals
  iter    11 energy =  -76.0526780126 delta = 1.14806e-07
                150928 integrals
  iter    12 energy =  -76.0526780126 delta = 7.00417e-08

  HOMO is     1  B2 =  -0.508797
  LUMO is     4  A1 =   0.043753

  total scf energy =  -76.0526780126
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 18496
  Number of shell quartets for which AO integrals
  were computed: 18496
  ROHF energy [au]:                   -76.052678012647
  OPT1 energy [au]:                   -76.293109218100
  OPT2 second order correction [au]:   -0.240431205453
  OPT2 energy [au]:                   -76.293109218100
  ZAPT2 correlation energy [au]:       -0.240431205453
  ZAPT2 energy [au]:                  -76.293109218100

  Value of the MolecularEnergy:  -76.2931092181

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.438636e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.438636e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2omp2v1006311ppgssc2vt0sym.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                              CPU Wall
mpqc:                        0.96 1.05
  calc:                      0.76 0.85
    4. quart. tr.:           0.00 0.00
      bcast0 socc_sum:       0.00 0.00
    RS loop:                 0.33 0.34
      2. quart. tr.:         0.06 0.03
      3. quart. tr.:         0.01 0.01
      PQ loop:               0.26 0.28
      bzerofast trans_int1:  0.00 0.00
      bzerofast trans_int2:  0.00 0.01
      sum int:               0.00 0.00
    collect:                 0.00 0.00
    compute ecorr:           0.00 0.00
    vector:                  0.39 0.47
      density:               0.01 0.01
      evals:                 0.03 0.01
      extrap:                0.03 0.02
      fock:                  0.29 0.41
        accum:               0.00 0.00
        ao_gmat:             0.22 0.27
          start thread:      0.22 0.25
          stop thread:       0.00 0.01
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.03 0.06
        sum:                 0.00 0.00
        symm:                0.04 0.07
  input:                     0.20 0.20
    vector:                  0.04 0.04
      density:               0.00 0.00
      evals:                 0.00 0.00
      extrap:                0.00 0.01
      fock:                  0.02 0.02
        accum:               0.00 0.00
        ao_gmat:             0.00 0.01
          start thread:      0.00 0.00
          stop thread:       0.00 0.00
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.00 0.01
        sum:                 0.00 0.00
        symm:                0.02 0.01

  End Time: Sat Apr  6 14:15:21 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v1006311ppgssc2vt0sym.qci0000644001335200001440000000141110250460752025472 0ustar  cljanssuserstest_basis:
6-311++G**
method:
mp2v1
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0001
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
symmetric
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v1006311ppgssc2vt1can.in0000644001335200001440000000332010250460752025257 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    algorithm = v1
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      orthog_method = canonical
      lindep_tol = 0.0500
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v1006311ppgssc2vt1can.out0000644001335200001440000002336210250460752025470 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:15:21 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using canonical orthogonalization.
        n(SO):            17     2    11     6
        n(orthog SO):     10     2     6     5
        WARNING: 13 basis functions discarded.
        Maximum orthogonalization residual = 6.20016
        Minimum orthogonalization residual = 0.375606
        The number of electrons in the projected density = 9.90103

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2omp2v1006311ppgssc2vt1can
    restart_file  = orthog_h2omp2v1006311ppgssc2vt1can.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v1)
  nproc = 1
  Memory available per node:      32000000 Bytes
  Total memory used per node:     161900 Bytes
  Memory required for one pass:   161900 Bytes
  Minimum memory required:        52460 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
     1      0     36      16       5       5       0     18     0     0  

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                150627 integrals
  iter     1 energy =  -75.5025948311 delta = 7.08586e-02
                150927 integrals
  iter     2 energy =  -75.7092599097 delta = 1.68839e-02
                150911 integrals
  iter     3 energy =  -75.7233661931 delta = 4.23066e-03
                150928 integrals
  iter     4 energy =  -75.7246454531 delta = 1.10644e-03
                150917 integrals
  iter     5 energy =  -75.7247784511 delta = 4.94885e-04
                150928 integrals
  iter     6 energy =  -75.7247823789 delta = 4.83441e-05
                150896 integrals
  iter     7 energy =  -75.7247826645 delta = 2.05415e-05
                150852 integrals
  iter     8 energy =  -75.7247826936 delta = 7.62510e-06
                150928 integrals
  iter     9 energy =  -75.7247827034 delta = 9.14919e-07
                150911 integrals
  iter    10 energy =  -75.7247827034 delta = 1.05050e-07
                150928 integrals
  iter    11 energy =  -75.7247827034 delta = 3.91175e-08

  HOMO is     1  B2 =  -0.559438
  LUMO is     4  A1 =   0.131263

  total scf energy =  -75.7247827034
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 18496
  Number of shell quartets for which AO integrals
  were computed: 18496
  ROHF energy [au]:                   -75.724782703372
  OPT1 energy [au]:                   -75.909156428151
  OPT2 second order correction [au]:   -0.184373724779
  OPT2 energy [au]:                   -75.909156428151
  ZAPT2 correlation energy [au]:       -0.184373724779
  ZAPT2 energy [au]:                  -75.909156428151

  Value of the MolecularEnergy:  -75.9091564282

  MBPT2:
    Function Parameters:
      value_accuracy    = 7.869135e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 7.869135e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2omp2v1006311ppgssc2vt1can.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                              CPU Wall
mpqc:                        1.02 1.00
  calc:                      0.82 0.79
    4. quart. tr.:           0.00 0.00
      bcast0 socc_sum:       0.00 0.00
    RS loop:                 0.36 0.33
      2. quart. tr.:         0.03 0.02
      3. quart. tr.:         0.01 0.01
      PQ loop:               0.28 0.29
      bzerofast trans_int1:  0.02 0.01
      bzerofast trans_int2:  0.02 0.01
      sum int:               0.00 0.00
    collect:                 0.00 0.00
    compute ecorr:           0.00 0.00
    vector:                  0.42 0.44
      density:               0.00 0.00
      evals:                 0.00 0.01
      extrap:                0.01 0.02
      fock:                  0.38 0.38
        accum:               0.00 0.00
        ao_gmat:             0.23 0.25
          start thread:      0.23 0.23
          stop thread:       0.00 0.01
        init pmax:           0.00 0.00
        local data:          0.02 0.00
        setup:               0.05 0.05
        sum:                 0.00 0.00
        symm:                0.08 0.06
  input:                     0.20 0.20
    vector:                  0.05 0.04
      density:               0.00 0.00
      evals:                 0.01 0.00
      extrap:                0.00 0.01
      fock:                  0.03 0.02
        accum:               0.00 0.00
        ao_gmat:             0.01 0.01
          start thread:      0.01 0.00
          stop thread:       0.00 0.00
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.02 0.01
        sum:                 0.00 0.00
        symm:                0.00 0.01

  End Time: Sat Apr  6 14:15:22 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v1006311ppgssc2vt1can.qci0000644001335200001440000000141110250460752025424 0ustar  cljanssuserstest_basis:
6-311++G**
method:
mp2v1
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0500
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
canonical
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v1006311ppgssc2vt1gs.in0000644001335200001440000000332210250460752025131 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    algorithm = v1
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      orthog_method = gramschmidt
      lindep_tol = 0.0500
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v1006311ppgssc2vt1gs.out0000644001335200001440000002350710250460752025341 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:15:22 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using Gram-Schmidt orthogonalization.
        n(SO):            17     2    11     6
        n(orthog SO):     16     2     9     6
        WARNING: 3 basis functions discarded.
        Maximum orthogonalization residual = 1
        Minimum orthogonalization residual = 0.0964867
        The number of electrons in the projected density = 9.99345

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2omp2v1006311ppgssc2vt1gs
    restart_file  = orthog_h2omp2v1006311ppgssc2vt1gs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v1)
  nproc = 1
  Memory available per node:      32000000 Bytes
  Total memory used per node:     215420 Bytes
  Memory required for one pass:   215420 Bytes
  Minimum memory required:        77180 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
     1      0     36      16       5       5       0     28     0     0  

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                147326 integrals
  iter     1 energy =  -75.7427383609 delta = 8.45371e-02
                150822 integrals
  iter     2 energy =  -76.0352621803 delta = 2.69078e-02
                150820 integrals
  iter     3 energy =  -76.0498703198 delta = 6.41265e-03
                150822 integrals
  iter     4 energy =  -76.0520184558 delta = 2.05220e-03
                150764 integrals
  iter     5 energy =  -76.0524787797 delta = 9.44177e-04
                150792 integrals
  iter     6 energy =  -76.0525845083 delta = 6.60451e-04
                150822 integrals
  iter     7 energy =  -76.0525853919 delta = 4.00333e-05
                150734 integrals
  iter     8 energy =  -76.0525855155 delta = 1.69510e-05
                150822 integrals
  iter     9 energy =  -76.0525855217 delta = 3.89405e-06
                150745 integrals
  iter    10 energy =  -76.0525855218 delta = 7.61642e-07
                150822 integrals
  iter    11 energy =  -76.0525855218 delta = 1.13287e-07
                150801 integrals
  iter    12 energy =  -76.0525855218 delta = 7.52282e-08

  HOMO is     1  B2 =  -0.508519
  LUMO is     4  A1 =   0.043806

  total scf energy =  -76.0525855218
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 18496
  Number of shell quartets for which AO integrals
  were computed: 18496
  ROHF energy [au]:                   -76.052585521819
  OPT1 energy [au]:                   -76.292788055720
  OPT2 second order correction [au]:   -0.240202533901
  OPT2 energy [au]:                   -76.292788055720
  ZAPT2 correlation energy [au]:       -0.240202533901
  ZAPT2 energy [au]:                  -76.292788055720

  Value of the MolecularEnergy:  -76.2927880557

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.193583e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.193583e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2omp2v1006311ppgssc2vt1gs.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                              CPU Wall
mpqc:                        1.06 1.05
  calc:                      0.85 0.84
    4. quart. tr.:           0.00 0.00
      bcast0 socc_sum:       0.00 0.00
    RS loop:                 0.32 0.34
      2. quart. tr.:         0.02 0.03
      3. quart. tr.:         0.01 0.01
      PQ loop:               0.27 0.28
      bzerofast trans_int1:  0.00 0.00
      bzerofast trans_int2:  0.01 0.01
      sum int:               0.01 0.00
    collect:                 0.00 0.00
    compute ecorr:           0.01 0.00
    vector:                  0.49 0.47
      density:               0.01 0.01
      evals:                 0.02 0.01
      extrap:                0.01 0.02
      fock:                  0.44 0.41
        accum:               0.00 0.00
        ao_gmat:             0.28 0.26
          start thread:      0.27 0.25
          stop thread:       0.00 0.01
        init pmax:           0.00 0.00
        local data:          0.01 0.00
        setup:               0.07 0.06
        sum:                 0.00 0.00
        symm:                0.07 0.07
  input:                     0.21 0.20
    vector:                  0.05 0.04
      density:               0.00 0.00
      evals:                 0.00 0.00
      extrap:                0.01 0.01
      fock:                  0.02 0.02
        accum:               0.00 0.00
        ao_gmat:             0.01 0.01
          start thread:      0.01 0.00
          stop thread:       0.00 0.00
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.01 0.01
        sum:                 0.00 0.00
        symm:                0.00 0.01

  End Time: Sat Apr  6 14:15:23 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v1006311ppgssc2vt1gs.qci0000644001335200001440000000141310250460752025276 0ustar  cljanssuserstest_basis:
6-311++G**
method:
mp2v1
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0500
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
gramschmidt
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v1006311ppgssc2vt1sym.in0000644001335200001440000000332010250460752025326 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    algorithm = v1
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      orthog_method = symmetric
      lindep_tol = 0.0500
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v1006311ppgssc2vt1sym.out0000644001335200001440000002376610250460752025547 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:15:23 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        WARNING: 13 basis functions ignored in symmetric orthogonalization.
        Using symmetric orthogonalization.
        n(SO):            17     2    11     6
        Maximum orthogonalization residual = 6.20016
        Minimum orthogonalization residual = 0.375606
        The number of electrons in the projected density = 9.90103

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2omp2v1006311ppgssc2vt1sym
    restart_file  = orthog_h2omp2v1006311ppgssc2vt1sym.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v1)
  nproc = 1
  Memory available per node:      32000000 Bytes
  Total memory used per node:     232100 Bytes
  Memory required for one pass:   232100 Bytes
  Minimum memory required:        85220 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
     1      0     36      16       5       5       0     31     0     0  

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                150627 integrals
  iter     1 energy =  -75.5025948311 delta = 7.08586e-02
                150927 integrals
  iter     2 energy =  -75.7092599097 delta = 1.68839e-02
                150911 integrals
  iter     3 energy =  -75.7233661931 delta = 4.23066e-03
                150928 integrals
  iter     4 energy =  -75.7246454531 delta = 1.10644e-03
                150917 integrals
  iter     5 energy =  -75.7247784511 delta = 4.94885e-04
                150928 integrals
  iter     6 energy =  -75.7247823789 delta = 4.83441e-05
                150896 integrals
  iter     7 energy =  -75.7247826645 delta = 2.05415e-05
                150852 integrals
  iter     8 energy =  -75.7247826936 delta = 7.62510e-06
                150928 integrals
  iter     9 energy =  -75.7247827034 delta = 9.14919e-07
                150911 integrals
  iter    10 energy =  -75.7247827034 delta = 1.05050e-07
                150928 integrals
  iter    11 energy =  -75.7247827034 delta = 3.91175e-08

  HOMO is     1  B2 =  -0.559438
  LUMO is     4  A1 =  -0.000000

  total scf energy =  -75.7247827034
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 18496
  Number of shell quartets for which AO integrals
  were computed: 18496
  ROHF energy [au]:                   -75.724782703372
  OPT1 energy [au]:                   -75.909156428151
  OPT2 second order correction [au]:   -0.184373724779
  OPT2 energy [au]:                   -75.909156428151
  ZAPT2 correlation energy [au]:       -0.184373724779
  ZAPT2 energy [au]:                  -75.909156428151

  Value of the MolecularEnergy:  -75.9091564282

  MBPT2:
    Function Parameters:
      value_accuracy    = 7.869135e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 7.869135e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2omp2v1006311ppgssc2vt1sym.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                              CPU Wall
mpqc:                        1.02 1.03
  calc:                      0.82 0.82
    4. quart. tr.:           0.01 0.00
      bcast0 socc_sum:       0.00 0.00
    RS loop:                 0.32 0.35
      2. quart. tr.:         0.05 0.03
      3. quart. tr.:         0.01 0.01
      PQ loop:               0.26 0.29
      bzerofast trans_int1:  0.00 0.00
      bzerofast trans_int2:  0.00 0.01
      sum int:               0.00 0.00
    collect:                 0.00 0.00
    compute ecorr:           0.00 0.00
    vector:                  0.46 0.44
      density:               0.00 0.00
      evals:                 0.01 0.01
      extrap:                0.02 0.02
      fock:                  0.41 0.38
        accum:               0.00 0.00
        ao_gmat:             0.26 0.25
          start thread:      0.25 0.23
          stop thread:       0.00 0.01
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.07 0.05
        sum:                 0.00 0.00
        symm:                0.06 0.06
  input:                     0.20 0.20
    vector:                  0.05 0.04
      density:               0.00 0.00
      evals:                 0.00 0.00
      extrap:                0.01 0.01
      fock:                  0.03 0.02
        accum:               0.00 0.00
        ao_gmat:             0.01 0.01
          start thread:      0.01 0.00
          stop thread:       0.00 0.00
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.01 0.01
        sum:                 0.00 0.00
        symm:                0.01 0.01

  End Time: Sat Apr  6 14:15:24 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v1006311ppgssc2vt1sym.qci0000644001335200001440000000141110250460752025473 0ustar  cljanssuserstest_basis:
6-311++G**
method:
mp2v1
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0500
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
symmetric
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v2006311ppgssc2vt0can.in0000644001335200001440000000332010250460752025257 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    algorithm = v2
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      orthog_method = canonical
      lindep_tol = 0.0001
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v2006311ppgssc2vt0can.out0000644001335200001440000002344710250460752025474 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:15:24 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using canonical orthogonalization.
        n(SO):            17     2    11     6
        Maximum orthogonalization residual = 6.20016
        Minimum orthogonalization residual = 0.00374859
        The number of electrons in the projected density = 9.99429

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2omp2v2006311ppgssc2vt0can
    restart_file  = orthog_h2omp2v2006311ppgssc2vt0can.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v2)
  Distribution of basis functions between nodes:
     36
   nproc  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      36       16       5       5      0      31     0     0  
  Memory available per node:      32000000 Bytes
  Total memory used per node:     187020 Bytes
  Memory required for one pass:   187020 Bytes
  Minimum memory required:        67948 Bytes
  Batch size:                     5
  npass = 1 rest = 0

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                150928 integrals
  iter     1 energy =  -75.7439939135 delta = 8.44091e-02
                150928 integrals
  iter     2 energy =  -76.0353464934 delta = 2.76627e-02
                150928 integrals
  iter     3 energy =  -76.0499225462 delta = 6.20417e-03
                150928 integrals
  iter     4 energy =  -76.0521056651 delta = 2.07850e-03
                150928 integrals
  iter     5 energy =  -76.0525719318 delta = 9.07125e-04
                150928 integrals
  iter     6 energy =  -76.0526768733 delta = 6.42400e-04
                150928 integrals
  iter     7 energy =  -76.0526778700 delta = 4.64136e-05
                150928 integrals
  iter     8 energy =  -76.0526780059 delta = 1.97524e-05
                150928 integrals
  iter     9 energy =  -76.0526780125 delta = 3.92090e-06
                150928 integrals
  iter    10 energy =  -76.0526780126 delta = 6.85857e-07
                150928 integrals
  iter    11 energy =  -76.0526780126 delta = 1.14806e-07
                150928 integrals
  iter    12 energy =  -76.0526780126 delta = 7.00417e-08

  HOMO is     1  B2 =  -0.508797
  LUMO is     4  A1 =   0.043753

  total scf energy =  -76.0526780126
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 36992
  Number of shell quartets for which AO integrals
  were computed: 34816
  ROHF energy [au]:                   -76.052678012647
  OPT1 energy [au]:                   -76.293109218100
  OPT2 second order correction [au]:   -0.240431205453
  OPT2 energy [au]:                   -76.293109218100
  ZAPT2 correlation energy [au]:       -0.240431205453
  ZAPT2 energy [au]:                  -76.293109218100

  Value of the MolecularEnergy:  -76.2931092181

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.438638e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.438638e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2omp2v2006311ppgssc2vt0can.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                              CPU Wall
mpqc:                        1.79 1.74
  calc:                      1.59 1.53
    4. quart. tr.:           0.01 0.00
    RS loop:                 1.03 1.03
      2. quart. tr.:         0.07 0.06
      3. quart. tr.:         0.01 0.01
      PQ loop:               0.92 0.94
        1. quart. tr.:       0.09 0.14
        erep:                0.73 0.69
      bzerofast trans_int1:  0.02 0.01
      bzerofast trans_int2:  0.00 0.00
    compute ecorr:           0.00 0.00
    global sum trans_int4:   0.00 0.00
    vector:                  0.53 0.48
      density:               0.00 0.01
      evals:                 0.01 0.01
      extrap:                0.00 0.02
      fock:                  0.49 0.41
        accum:               0.00 0.00
        ao_gmat:             0.28 0.27
          start thread:      0.28 0.25
          stop thread:       0.00 0.01
        init pmax:           0.00 0.00
        local data:          0.02 0.00
        setup:               0.08 0.06
        sum:                 0.00 0.00
        symm:                0.09 0.07
  input:                     0.20 0.20
    vector:                  0.04 0.04
      density:               0.00 0.00
      evals:                 0.00 0.00
      extrap:                0.00 0.01
      fock:                  0.04 0.02
        accum:               0.00 0.00
        ao_gmat:             0.00 0.01
          start thread:      0.00 0.00
          stop thread:       0.00 0.00
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.02 0.01
        sum:                 0.00 0.00
        symm:                0.00 0.01

  End Time: Sat Apr  6 14:15:26 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v2006311ppgssc2vt0can.qci0000644001335200001440000000141110250460752025424 0ustar  cljanssuserstest_basis:
6-311++G**
method:
mp2v2
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0001
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
canonical
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v2006311ppgssc2vt0gs.in0000644001335200001440000000332210250460752025131 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    algorithm = v2
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      orthog_method = gramschmidt
      lindep_tol = 0.0001
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v2006311ppgssc2vt0gs.out0000644001335200001440000002344010250460752025335 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:15:26 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using Gram-Schmidt orthogonalization.
        n(SO):            17     2    11     6
        Maximum orthogonalization residual = 1
        Minimum orthogonalization residual = 0.0120185
        The number of electrons in the projected density = 9.99429

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2omp2v2006311ppgssc2vt0gs
    restart_file  = orthog_h2omp2v2006311ppgssc2vt0gs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v2)
  Distribution of basis functions between nodes:
     36
   nproc  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      36       16       5       5      0      31     0     0  
  Memory available per node:      32000000 Bytes
  Total memory used per node:     187020 Bytes
  Memory required for one pass:   187020 Bytes
  Minimum memory required:        67948 Bytes
  Batch size:                     5
  npass = 1 rest = 0

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                150708 integrals
  iter     1 energy =  -75.7439938461 delta = 8.44091e-02
                150928 integrals
  iter     2 energy =  -76.0353465108 delta = 2.76627e-02
                150928 integrals
  iter     3 energy =  -76.0499225443 delta = 6.20420e-03
                150928 integrals
  iter     4 energy =  -76.0521056660 delta = 2.07851e-03
                150928 integrals
  iter     5 energy =  -76.0525719334 delta = 9.07128e-04
                150927 integrals
  iter     6 energy =  -76.0526768735 delta = 6.42393e-04
                150928 integrals
  iter     7 energy =  -76.0526778700 delta = 4.64144e-05
                150928 integrals
  iter     8 energy =  -76.0526780059 delta = 1.97525e-05
                150928 integrals
  iter     9 energy =  -76.0526780125 delta = 3.92088e-06
                150928 integrals
  iter    10 energy =  -76.0526780126 delta = 6.85873e-07
                150928 integrals
  iter    11 energy =  -76.0526780126 delta = 1.14805e-07
                150928 integrals
  iter    12 energy =  -76.0526780126 delta = 7.00417e-08

  HOMO is     1  B2 =  -0.508797
  LUMO is     4  A1 =   0.043753

  total scf energy =  -76.0526780126
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 36992
  Number of shell quartets for which AO integrals
  were computed: 34816
  ROHF energy [au]:                   -76.052678012647
  OPT1 energy [au]:                   -76.293109218100
  OPT2 second order correction [au]:   -0.240431205453
  OPT2 energy [au]:                   -76.293109218100
  ZAPT2 correlation energy [au]:       -0.240431205453
  ZAPT2 energy [au]:                  -76.293109218100

  Value of the MolecularEnergy:  -76.2931092181

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.438663e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.438663e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2omp2v2006311ppgssc2vt0gs.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                              CPU Wall
mpqc:                        1.74 1.74
  calc:                      1.54 1.53
    4. quart. tr.:           0.01 0.00
    RS loop:                 1.03 1.03
      2. quart. tr.:         0.06 0.06
      3. quart. tr.:         0.01 0.01
      PQ loop:               0.92 0.94
        1. quart. tr.:       0.14 0.14
        erep:                0.69 0.69
      bzerofast trans_int1:  0.03 0.01
      bzerofast trans_int2:  0.00 0.00
    compute ecorr:           0.00 0.00
    global sum trans_int4:   0.00 0.00
    vector:                  0.49 0.47
      density:               0.00 0.01
      evals:                 0.01 0.01
      extrap:                0.01 0.02
      fock:                  0.44 0.41
        accum:               0.00 0.00
        ao_gmat:             0.26 0.27
          start thread:      0.25 0.25
          stop thread:       0.00 0.02
        init pmax:           0.00 0.00
        local data:          0.01 0.00
        setup:               0.07 0.06
        sum:                 0.00 0.00
        symm:                0.10 0.07
  input:                     0.20 0.20
    vector:                  0.03 0.04
      density:               0.00 0.00
      evals:                 0.01 0.00
      extrap:                0.00 0.01
      fock:                  0.02 0.02
        accum:               0.00 0.00
        ao_gmat:             0.00 0.01
          start thread:      0.00 0.00
          stop thread:       0.00 0.00
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.02 0.01
        sum:                 0.00 0.00
        symm:                0.00 0.01

  End Time: Sat Apr  6 14:15:28 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v2006311ppgssc2vt0gs.qci0000644001335200001440000000141310250460752025276 0ustar  cljanssuserstest_basis:
6-311++G**
method:
mp2v2
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0001
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
gramschmidt
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v2006311ppgssc2vt0sym.in0000644001335200001440000000332010250460752025326 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    algorithm = v2
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      orthog_method = symmetric
      lindep_tol = 0.0001
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v2006311ppgssc2vt0sym.out0000644001335200001440000002344710250460752025543 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:15:28 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            17     2    11     6
        Maximum orthogonalization residual = 6.20016
        Minimum orthogonalization residual = 0.00374859
        The number of electrons in the projected density = 9.99429

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2omp2v2006311ppgssc2vt0sym
    restart_file  = orthog_h2omp2v2006311ppgssc2vt0sym.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v2)
  Distribution of basis functions between nodes:
     36
   nproc  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      36       16       5       5      0      31     0     0  
  Memory available per node:      32000000 Bytes
  Total memory used per node:     187020 Bytes
  Memory required for one pass:   187020 Bytes
  Minimum memory required:        67948 Bytes
  Batch size:                     5
  npass = 1 rest = 0

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                150928 integrals
  iter     1 energy =  -75.7439939135 delta = 8.44091e-02
                150928 integrals
  iter     2 energy =  -76.0353464934 delta = 2.76627e-02
                150928 integrals
  iter     3 energy =  -76.0499225462 delta = 6.20417e-03
                150928 integrals
  iter     4 energy =  -76.0521056651 delta = 2.07850e-03
                150928 integrals
  iter     5 energy =  -76.0525719318 delta = 9.07125e-04
                150928 integrals
  iter     6 energy =  -76.0526768733 delta = 6.42400e-04
                150928 integrals
  iter     7 energy =  -76.0526778700 delta = 4.64136e-05
                150928 integrals
  iter     8 energy =  -76.0526780059 delta = 1.97524e-05
                150928 integrals
  iter     9 energy =  -76.0526780125 delta = 3.92090e-06
                150928 integrals
  iter    10 energy =  -76.0526780126 delta = 6.85857e-07
                150928 integrals
  iter    11 energy =  -76.0526780126 delta = 1.14806e-07
                150928 integrals
  iter    12 energy =  -76.0526780126 delta = 7.00417e-08

  HOMO is     1  B2 =  -0.508797
  LUMO is     4  A1 =   0.043753

  total scf energy =  -76.0526780126
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 36992
  Number of shell quartets for which AO integrals
  were computed: 34816
  ROHF energy [au]:                   -76.052678012647
  OPT1 energy [au]:                   -76.293109218100
  OPT2 second order correction [au]:   -0.240431205453
  OPT2 energy [au]:                   -76.293109218100
  ZAPT2 correlation energy [au]:       -0.240431205453
  ZAPT2 energy [au]:                  -76.293109218100

  Value of the MolecularEnergy:  -76.2931092181

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.438636e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.438636e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2omp2v2006311ppgssc2vt0sym.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                              CPU Wall
mpqc:                        1.67 1.73
  calc:                      1.47 1.52
    4. quart. tr.:           0.01 0.00
    RS loop:                 1.03 1.02
      2. quart. tr.:         0.05 0.06
      3. quart. tr.:         0.02 0.01
      PQ loop:               0.95 0.94
        1. quart. tr.:       0.12 0.14
        erep:                0.75 0.69
      bzerofast trans_int1:  0.00 0.01
      bzerofast trans_int2:  0.01 0.00
    compute ecorr:           0.00 0.00
    global sum trans_int4:   0.00 0.00
    vector:                  0.42 0.47
      density:               0.00 0.01
      evals:                 0.03 0.01
      extrap:                0.02 0.02
      fock:                  0.33 0.41
        accum:               0.00 0.00
        ao_gmat:             0.24 0.27
          start thread:      0.23 0.25
          stop thread:       0.00 0.01
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.04 0.06
        sum:                 0.00 0.00
        symm:                0.05 0.07
  input:                     0.20 0.20
    vector:                  0.03 0.04
      density:               0.00 0.00
      evals:                 0.00 0.00
      extrap:                0.00 0.01
      fock:                  0.03 0.02
        accum:               0.00 0.00
        ao_gmat:             0.01 0.01
          start thread:      0.00 0.00
          stop thread:       0.00 0.00
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.00 0.01
        sum:                 0.00 0.00
        symm:                0.02 0.01

  End Time: Sat Apr  6 14:15:30 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v2006311ppgssc2vt0sym.qci0000644001335200001440000000141110250460752025473 0ustar  cljanssuserstest_basis:
6-311++G**
method:
mp2v2
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0001
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
symmetric
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v2006311ppgssc2vt1can.in0000644001335200001440000000332010250460752025260 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    algorithm = v2
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      orthog_method = canonical
      lindep_tol = 0.0500
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v2006311ppgssc2vt1can.out0000644001335200001440000002345010250460752025467 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:15:30 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using canonical orthogonalization.
        n(SO):            17     2    11     6
        n(orthog SO):     10     2     6     5
        WARNING: 13 basis functions discarded.
        Maximum orthogonalization residual = 6.20016
        Minimum orthogonalization residual = 0.375606
        The number of electrons in the projected density = 9.90103

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2omp2v2006311ppgssc2vt1can
    restart_file  = orthog_h2omp2v2006311ppgssc2vt1can.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v2)
  Distribution of basis functions between nodes:
     36
   nproc  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      36       16       5       5      0      18     0     0  
  Memory available per node:      32000000 Bytes
  Total memory used per node:     120044 Bytes
  Memory required for one pass:   120044 Bytes
  Minimum memory required:        38828 Bytes
  Batch size:                     5
  npass = 1 rest = 0

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                150627 integrals
  iter     1 energy =  -75.5025948311 delta = 7.08586e-02
                150927 integrals
  iter     2 energy =  -75.7092599097 delta = 1.68839e-02
                150911 integrals
  iter     3 energy =  -75.7233661931 delta = 4.23066e-03
                150928 integrals
  iter     4 energy =  -75.7246454531 delta = 1.10644e-03
                150917 integrals
  iter     5 energy =  -75.7247784511 delta = 4.94885e-04
                150928 integrals
  iter     6 energy =  -75.7247823789 delta = 4.83441e-05
                150896 integrals
  iter     7 energy =  -75.7247826645 delta = 2.05415e-05
                150852 integrals
  iter     8 energy =  -75.7247826936 delta = 7.62510e-06
                150928 integrals
  iter     9 energy =  -75.7247827034 delta = 9.14919e-07
                150911 integrals
  iter    10 energy =  -75.7247827034 delta = 1.05050e-07
                150928 integrals
  iter    11 energy =  -75.7247827034 delta = 3.91175e-08

  HOMO is     1  B2 =  -0.559438
  LUMO is     4  A1 =   0.131263

  total scf energy =  -75.7247827034
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 36992
  Number of shell quartets for which AO integrals
  were computed: 34816
  ROHF energy [au]:                   -75.724782703372
  OPT1 energy [au]:                   -75.909156428151
  OPT2 second order correction [au]:   -0.184373724779
  OPT2 energy [au]:                   -75.909156428151
  ZAPT2 correlation energy [au]:       -0.184373724779
  ZAPT2 energy [au]:                  -75.909156428151

  Value of the MolecularEnergy:  -75.9091564282

  MBPT2:
    Function Parameters:
      value_accuracy    = 7.869135e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 7.869135e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2omp2v2006311ppgssc2vt1can.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                              CPU Wall
mpqc:                        1.61 1.65
  calc:                      1.42 1.45
    4. quart. tr.:           0.00 0.00
    RS loop:                 0.99 0.99
      2. quart. tr.:         0.03 0.04
      3. quart. tr.:         0.02 0.01
      PQ loop:               0.94 0.93
        1. quart. tr.:       0.13 0.14
        erep:                0.74 0.68
      bzerofast trans_int1:  0.00 0.00
      bzerofast trans_int2:  0.00 0.00
    compute ecorr:           0.00 0.00
    global sum trans_int4:   0.00 0.00
    vector:                  0.41 0.44
      density:               0.01 0.00
      evals:                 0.01 0.01
      extrap:                0.01 0.02
      fock:                  0.36 0.38
        accum:               0.00 0.00
        ao_gmat:             0.22 0.25
          start thread:      0.22 0.24
          stop thread:       0.00 0.01
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.06 0.05
        sum:                 0.00 0.00
        symm:                0.06 0.07
  input:                     0.19 0.20
    vector:                  0.04 0.04
      density:               0.01 0.00
      evals:                 0.00 0.00
      extrap:                0.00 0.01
      fock:                  0.02 0.02
        accum:               0.00 0.00
        ao_gmat:             0.00 0.01
          start thread:      0.00 0.00
          stop thread:       0.00 0.00
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.02 0.01
        sum:                 0.00 0.00
        symm:                0.00 0.01

  End Time: Sat Apr  6 14:15:31 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v2006311ppgssc2vt1can.qci0000644001335200001440000000141110250460752025425 0ustar  cljanssuserstest_basis:
6-311++G**
method:
mp2v2
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0500
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
canonical
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v2006311ppgssc2vt1gs.in0000644001335200001440000000332210250460752025132 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    algorithm = v2
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      orthog_method = gramschmidt
      lindep_tol = 0.0500
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v2006311ppgssc2vt1gs.out0000644001335200001440000002357510250460752025347 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:15:31 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using Gram-Schmidt orthogonalization.
        n(SO):            17     2    11     6
        n(orthog SO):     16     2     9     6
        WARNING: 3 basis functions discarded.
        Maximum orthogonalization residual = 1
        Minimum orthogonalization residual = 0.0964867
        The number of electrons in the projected density = 9.99345

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2omp2v2006311ppgssc2vt1gs
    restart_file  = orthog_h2omp2v2006311ppgssc2vt1gs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v2)
  Distribution of basis functions between nodes:
     36
   nproc  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      36       16       5       5      0      28     0     0  
  Memory available per node:      32000000 Bytes
  Total memory used per node:     171084 Bytes
  Memory required for one pass:   171084 Bytes
  Minimum memory required:        60748 Bytes
  Batch size:                     5
  npass = 1 rest = 0

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                147326 integrals
  iter     1 energy =  -75.7427383609 delta = 8.45371e-02
                150822 integrals
  iter     2 energy =  -76.0352621803 delta = 2.69078e-02
                150820 integrals
  iter     3 energy =  -76.0498703198 delta = 6.41265e-03
                150822 integrals
  iter     4 energy =  -76.0520184558 delta = 2.05220e-03
                150764 integrals
  iter     5 energy =  -76.0524787797 delta = 9.44177e-04
                150792 integrals
  iter     6 energy =  -76.0525845083 delta = 6.60451e-04
                150822 integrals
  iter     7 energy =  -76.0525853919 delta = 4.00333e-05
                150734 integrals
  iter     8 energy =  -76.0525855155 delta = 1.69510e-05
                150822 integrals
  iter     9 energy =  -76.0525855217 delta = 3.89405e-06
                150745 integrals
  iter    10 energy =  -76.0525855218 delta = 7.61642e-07
                150822 integrals
  iter    11 energy =  -76.0525855218 delta = 1.13287e-07
                150801 integrals
  iter    12 energy =  -76.0525855218 delta = 7.52282e-08

  HOMO is     1  B2 =  -0.508519
  LUMO is     4  A1 =   0.043806

  total scf energy =  -76.0525855218
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 36992
  Number of shell quartets for which AO integrals
  were computed: 34816
  ROHF energy [au]:                   -76.052585521819
  OPT1 energy [au]:                   -76.292788055720
  OPT2 second order correction [au]:   -0.240202533901
  OPT2 energy [au]:                   -76.292788055720
  ZAPT2 correlation energy [au]:       -0.240202533901
  ZAPT2 energy [au]:                  -76.292788055720

  Value of the MolecularEnergy:  -76.2927880557

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.193583e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.193583e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2omp2v2006311ppgssc2vt1gs.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                              CPU Wall
mpqc:                        1.73 1.72
  calc:                      1.52 1.51
    4. quart. tr.:           0.00 0.00
    RS loop:                 1.03 1.02
      2. quart. tr.:         0.05 0.05
      3. quart. tr.:         0.00 0.01
      PQ loop:               0.91 0.94
        1. quart. tr.:       0.11 0.14
        erep:                0.69 0.69
      bzerofast trans_int1:  0.02 0.01
      bzerofast trans_int2:  0.02 0.00
    compute ecorr:           0.00 0.00
    global sum trans_int4:   0.00 0.00
    vector:                  0.48 0.47
      density:               0.00 0.01
      evals:                 0.02 0.01
      extrap:                0.01 0.02
      fock:                  0.42 0.40
        accum:               0.00 0.00
        ao_gmat:             0.26 0.26
          start thread:      0.26 0.25
          stop thread:       0.00 0.01
        init pmax:           0.00 0.00
        local data:          0.01 0.00
        setup:               0.06 0.06
        sum:                 0.00 0.00
        symm:                0.08 0.07
  input:                     0.20 0.20
    vector:                  0.03 0.04
      density:               0.00 0.00
      evals:                 0.00 0.00
      extrap:                0.00 0.01
      fock:                  0.03 0.02
        accum:               0.00 0.00
        ao_gmat:             0.00 0.01
          start thread:      0.00 0.00
          stop thread:       0.00 0.00
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.01 0.01
        sum:                 0.00 0.00
        symm:                0.02 0.01

  End Time: Sat Apr  6 14:15:33 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v2006311ppgssc2vt1gs.qci0000644001335200001440000000141310250460752025277 0ustar  cljanssuserstest_basis:
6-311++G**
method:
mp2v2
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0500
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
gramschmidt
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v2006311ppgssc2vt1sym.in0000644001335200001440000000332010250460752025327 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    algorithm = v2
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      orthog_method = symmetric
      lindep_tol = 0.0500
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v2006311ppgssc2vt1sym.out0000644001335200001440000002405410250460752025537 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:15:33 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        WARNING: 13 basis functions ignored in symmetric orthogonalization.
        Using symmetric orthogonalization.
        n(SO):            17     2    11     6
        Maximum orthogonalization residual = 6.20016
        Minimum orthogonalization residual = 0.375606
        The number of electrons in the projected density = 9.90103

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2omp2v2006311ppgssc2vt1sym
    restart_file  = orthog_h2omp2v2006311ppgssc2vt1sym.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v2)
  Distribution of basis functions between nodes:
     36
   nproc  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      36       16       5       5      0      31     0     0  
  Memory available per node:      32000000 Bytes
  Total memory used per node:     187020 Bytes
  Memory required for one pass:   187020 Bytes
  Minimum memory required:        67948 Bytes
  Batch size:                     5
  npass = 1 rest = 0

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                150627 integrals
  iter     1 energy =  -75.5025948311 delta = 7.08586e-02
                150927 integrals
  iter     2 energy =  -75.7092599097 delta = 1.68839e-02
                150911 integrals
  iter     3 energy =  -75.7233661931 delta = 4.23066e-03
                150928 integrals
  iter     4 energy =  -75.7246454531 delta = 1.10644e-03
                150917 integrals
  iter     5 energy =  -75.7247784511 delta = 4.94885e-04
                150928 integrals
  iter     6 energy =  -75.7247823789 delta = 4.83441e-05
                150896 integrals
  iter     7 energy =  -75.7247826645 delta = 2.05415e-05
                150852 integrals
  iter     8 energy =  -75.7247826936 delta = 7.62510e-06
                150928 integrals
  iter     9 energy =  -75.7247827034 delta = 9.14919e-07
                150911 integrals
  iter    10 energy =  -75.7247827034 delta = 1.05050e-07
                150928 integrals
  iter    11 energy =  -75.7247827034 delta = 3.91175e-08

  HOMO is     1  B2 =  -0.559438
  LUMO is     4  A1 =  -0.000000

  total scf energy =  -75.7247827034
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 36992
  Number of shell quartets for which AO integrals
  were computed: 34816
  ROHF energy [au]:                   -75.724782703372
  OPT1 energy [au]:                   -75.909156428151
  OPT2 second order correction [au]:   -0.184373724779
  OPT2 energy [au]:                   -75.909156428151
  ZAPT2 correlation energy [au]:       -0.184373724779
  ZAPT2 energy [au]:                  -75.909156428151

  Value of the MolecularEnergy:  -75.9091564282

  MBPT2:
    Function Parameters:
      value_accuracy    = 7.869135e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 7.869135e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2omp2v2006311ppgssc2vt1sym.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                              CPU Wall
mpqc:                        1.71 1.69
  calc:                      1.50 1.49
    4. quart. tr.:           0.00 0.00
    RS loop:                 1.02 1.02
      2. quart. tr.:         0.10 0.06
      3. quart. tr.:         0.01 0.01
      PQ loop:               0.91 0.93
        1. quart. tr.:       0.18 0.14
        erep:                0.63 0.68
      bzerofast trans_int1:  0.00 0.01
      bzerofast trans_int2:  0.00 0.00
    compute ecorr:           0.00 0.00
    global sum trans_int4:   0.00 0.00
    vector:                  0.45 0.44
      density:               0.01 0.00
      evals:                 0.00 0.01
      extrap:                0.01 0.02
      fock:                  0.41 0.38
        accum:               0.00 0.00
        ao_gmat:             0.26 0.25
          start thread:      0.25 0.23
          stop thread:       0.00 0.01
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.07 0.05
        sum:                 0.00 0.00
        symm:                0.07 0.06
  input:                     0.20 0.20
    vector:                  0.04 0.04
      density:               0.01 0.00
      evals:                 0.00 0.00
      extrap:                0.01 0.01
      fock:                  0.02 0.02
        accum:               0.00 0.00
        ao_gmat:             0.01 0.01
          start thread:      0.01 0.00
          stop thread:       0.00 0.00
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.01 0.01
        sum:                 0.00 0.00
        symm:                0.00 0.01

  End Time: Sat Apr  6 14:15:35 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v2006311ppgssc2vt1sym.qci0000644001335200001440000000141110250460752025474 0ustar  cljanssuserstest_basis:
6-311++G**
method:
mp2v2
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0500
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
symmetric
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v2lb006311ppgssc2vt0can.in0000644001335200001440000000332210250460752025577 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    algorithm = v2lb
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      orthog_method = canonical
      lindep_tol = 0.0001
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v2lb006311ppgssc2vt0can.out0000644001335200001440000002340510250460753026005 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:15:35 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using canonical orthogonalization.
        n(SO):            17     2    11     6
        Maximum orthogonalization residual = 6.20016
        Minimum orthogonalization residual = 0.00374859
        The number of electrons in the projected density = 9.99429

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2omp2v2lb006311ppgssc2vt0can
    restart_file  = orthog_h2omp2v2lb006311ppgssc2vt0can.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2v2lb)
  nproc = 1
  Distribution of basis functions between nodes:
     36
  New distribution of basis functions between nodes:
     36
  Computed batchsize: 5
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      0     36       16       5       5      0      31     0     0  
  Using 32000000 bytes of memory
  Memory allocated: 32000000
  Memory used     : 197452.000000

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                150928 integrals
  iter     1 energy =  -75.7439939135 delta = 8.44091e-02
                150928 integrals
  iter     2 energy =  -76.0353464934 delta = 2.76627e-02
                150928 integrals
  iter     3 energy =  -76.0499225462 delta = 6.20417e-03
                150928 integrals
  iter     4 energy =  -76.0521056651 delta = 2.07850e-03
                150928 integrals
  iter     5 energy =  -76.0525719318 delta = 9.07125e-04
                150928 integrals
  iter     6 energy =  -76.0526768733 delta = 6.42400e-04
                150928 integrals
  iter     7 energy =  -76.0526778700 delta = 4.64136e-05
                150928 integrals
  iter     8 energy =  -76.0526780059 delta = 1.97524e-05
                150928 integrals
  iter     9 energy =  -76.0526780125 delta = 3.92090e-06
                150928 integrals
  iter    10 energy =  -76.0526780126 delta = 6.85857e-07
                150928 integrals
  iter    11 energy =  -76.0526780126 delta = 1.14806e-07
                150928 integrals
  iter    12 energy =  -76.0526780126 delta = 7.00417e-08

  HOMO is     1  B2 =  -0.508797
  LUMO is     4  A1 =   0.043753

  total scf energy =  -76.0526780126
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 36992
  Number of shell quartets for which AO integrals
  were computed: 34816
  ROHF energy [au]:                   -76.052678012647
  OPT1 energy [au]:                   -76.293109218100
  OPT2 second order correction [au]:   -0.240431205453
  OPT2 energy [au]:                   -76.293109218100
  ZAPT2 correlation energy [au]:       -0.240431205453
  ZAPT2 energy [au]:                  -76.293109218100

  Value of the MolecularEnergy:  -76.2931092181

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.438638e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.438638e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2omp2v2lb006311ppgssc2vt0can.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                              CPU Wall
mpqc:                        1.81 1.87
  calc:                      1.62 1.66
    4. quart. tr.:           0.00 0.00
    RS loop:                 1.15 1.16
      2. quart. tr.:         0.04 0.06
      3. quart. tr.:         0.01 0.01
      PQ loop:               1.08 1.08
        1. quart. tr.:       0.26 0.27
        erep:                0.73 0.69
      bzerofast trans_int1:  0.02 0.01
      bzerofast trans_int2:  0.00 0.00
    compute ecorr:           0.01 0.00
    global sum trans_int4:   0.00 0.00
    vector:                  0.44 0.47
      density:               0.00 0.01
      evals:                 0.01 0.01
      extrap:                0.02 0.02
      fock:                  0.38 0.41
        accum:               0.00 0.00
        ao_gmat:             0.23 0.27
          start thread:      0.23 0.25
          stop thread:       0.00 0.01
        init pmax:           0.00 0.00
        local data:          0.01 0.00
        setup:               0.05 0.06
        sum:                 0.00 0.00
        symm:                0.08 0.07
  input:                     0.19 0.20
    vector:                  0.04 0.04
      density:               0.00 0.00
      evals:                 0.00 0.00
      extrap:                0.00 0.01
      fock:                  0.02 0.03
        accum:               0.00 0.00
        ao_gmat:             0.01 0.01
          start thread:      0.01 0.00
          stop thread:       0.00 0.00
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.01 0.01
        sum:                 0.00 0.00
        symm:                0.00 0.01

  End Time: Sat Apr  6 14:15:37 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v2lb006311ppgssc2vt0can.qci0000644001335200001440000000141310250460753025745 0ustar  cljanssuserstest_basis:
6-311++G**
method:
mp2v2lb
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0001
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
canonical
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v2lb006311ppgssc2vt0gs.in0000644001335200001440000000332410250460753025452 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    algorithm = v2lb
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      orthog_method = gramschmidt
      lindep_tol = 0.0001
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v2lb006311ppgssc2vt0gs.out0000644001335200001440000002337610250460753025664 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:15:37 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using Gram-Schmidt orthogonalization.
        n(SO):            17     2    11     6
        Maximum orthogonalization residual = 1
        Minimum orthogonalization residual = 0.0120185
        The number of electrons in the projected density = 9.99429

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2omp2v2lb006311ppgssc2vt0gs
    restart_file  = orthog_h2omp2v2lb006311ppgssc2vt0gs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2v2lb)
  nproc = 1
  Distribution of basis functions between nodes:
     36
  New distribution of basis functions between nodes:
     36
  Computed batchsize: 5
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      0     36       16       5       5      0      31     0     0  
  Using 32000000 bytes of memory
  Memory allocated: 32000000
  Memory used     : 197452.000000

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                150708 integrals
  iter     1 energy =  -75.7439938461 delta = 8.44091e-02
                150928 integrals
  iter     2 energy =  -76.0353465108 delta = 2.76627e-02
                150928 integrals
  iter     3 energy =  -76.0499225443 delta = 6.20420e-03
                150928 integrals
  iter     4 energy =  -76.0521056660 delta = 2.07851e-03
                150928 integrals
  iter     5 energy =  -76.0525719334 delta = 9.07128e-04
                150927 integrals
  iter     6 energy =  -76.0526768735 delta = 6.42393e-04
                150928 integrals
  iter     7 energy =  -76.0526778700 delta = 4.64144e-05
                150928 integrals
  iter     8 energy =  -76.0526780059 delta = 1.97525e-05
                150928 integrals
  iter     9 energy =  -76.0526780125 delta = 3.92088e-06
                150928 integrals
  iter    10 energy =  -76.0526780126 delta = 6.85873e-07
                150928 integrals
  iter    11 energy =  -76.0526780126 delta = 1.14805e-07
                150928 integrals
  iter    12 energy =  -76.0526780126 delta = 7.00417e-08

  HOMO is     1  B2 =  -0.508797
  LUMO is     4  A1 =   0.043753

  total scf energy =  -76.0526780126
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 36992
  Number of shell quartets for which AO integrals
  were computed: 34816
  ROHF energy [au]:                   -76.052678012647
  OPT1 energy [au]:                   -76.293109218100
  OPT2 second order correction [au]:   -0.240431205453
  OPT2 energy [au]:                   -76.293109218100
  ZAPT2 correlation energy [au]:       -0.240431205453
  ZAPT2 energy [au]:                  -76.293109218100

  Value of the MolecularEnergy:  -76.2931092181

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.438663e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.438663e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2omp2v2lb006311ppgssc2vt0gs.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                              CPU Wall
mpqc:                        1.81 1.87
  calc:                      1.62 1.67
    4. quart. tr.:           0.01 0.00
    RS loop:                 1.16 1.17
      2. quart. tr.:         0.06 0.06
      3. quart. tr.:         0.00 0.01
      PQ loop:               1.08 1.08
        1. quart. tr.:       0.32 0.28
        erep:                0.68 0.69
      bzerofast trans_int1:  0.00 0.01
      bzerofast trans_int2:  0.00 0.00
    compute ecorr:           0.00 0.00
    global sum trans_int4:   0.00 0.00
    vector:                  0.44 0.47
      density:               0.00 0.01
      evals:                 0.01 0.01
      extrap:                0.02 0.02
      fock:                  0.38 0.41
        accum:               0.00 0.00
        ao_gmat:             0.24 0.27
          start thread:      0.24 0.25
          stop thread:       0.00 0.01
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.05 0.06
        sum:                 0.00 0.00
        symm:                0.07 0.07
  input:                     0.19 0.20
    vector:                  0.03 0.04
      density:               0.00 0.00
      evals:                 0.01 0.00
      extrap:                0.01 0.01
      fock:                  0.00 0.02
        accum:               0.00 0.00
        ao_gmat:             0.00 0.01
          start thread:      0.00 0.00
          stop thread:       0.00 0.00
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.00 0.01
        sum:                 0.00 0.00
        symm:                0.00 0.01

  End Time: Sat Apr  6 14:15:39 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2oscf6311ppgssc2vt0gs.in0000644001335200001440000000304610250460753024602 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    orthog_method = gramschmidt
    lindep_tol = 0.0001
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v2lb006311ppgssc2vt0gs.qci0000644001335200001440000000141510250460753025617 0ustar  cljanssuserstest_basis:
6-311++G**
method:
mp2v2lb
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0001
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
gramschmidt
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v2lb006311ppgssc2vt0sym.in0000644001335200001440000000332210250460753025647 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    algorithm = v2lb
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      orthog_method = symmetric
      lindep_tol = 0.0001
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v2lb006311ppgssc2vt0sym.out0000644001335200001440000002340510250460753026054 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:15:39 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            17     2    11     6
        Maximum orthogonalization residual = 6.20016
        Minimum orthogonalization residual = 0.00374859
        The number of electrons in the projected density = 9.99429

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2omp2v2lb006311ppgssc2vt0sym
    restart_file  = orthog_h2omp2v2lb006311ppgssc2vt0sym.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2v2lb)
  nproc = 1
  Distribution of basis functions between nodes:
     36
  New distribution of basis functions between nodes:
     36
  Computed batchsize: 5
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      0     36       16       5       5      0      31     0     0  
  Using 32000000 bytes of memory
  Memory allocated: 32000000
  Memory used     : 197452.000000

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                150928 integrals
  iter     1 energy =  -75.7439939135 delta = 8.44091e-02
                150928 integrals
  iter     2 energy =  -76.0353464934 delta = 2.76627e-02
                150928 integrals
  iter     3 energy =  -76.0499225462 delta = 6.20417e-03
                150928 integrals
  iter     4 energy =  -76.0521056651 delta = 2.07850e-03
                150928 integrals
  iter     5 energy =  -76.0525719318 delta = 9.07125e-04
                150928 integrals
  iter     6 energy =  -76.0526768733 delta = 6.42400e-04
                150928 integrals
  iter     7 energy =  -76.0526778700 delta = 4.64136e-05
                150928 integrals
  iter     8 energy =  -76.0526780059 delta = 1.97524e-05
                150928 integrals
  iter     9 energy =  -76.0526780125 delta = 3.92090e-06
                150928 integrals
  iter    10 energy =  -76.0526780126 delta = 6.85857e-07
                150928 integrals
  iter    11 energy =  -76.0526780126 delta = 1.14806e-07
                150928 integrals
  iter    12 energy =  -76.0526780126 delta = 7.00417e-08

  HOMO is     1  B2 =  -0.508797
  LUMO is     4  A1 =   0.043753

  total scf energy =  -76.0526780126
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 36992
  Number of shell quartets for which AO integrals
  were computed: 34816
  ROHF energy [au]:                   -76.052678012647
  OPT1 energy [au]:                   -76.293109218100
  OPT2 second order correction [au]:   -0.240431205453
  OPT2 energy [au]:                   -76.293109218100
  ZAPT2 correlation energy [au]:       -0.240431205453
  ZAPT2 energy [au]:                  -76.293109218100

  Value of the MolecularEnergy:  -76.2931092181

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.438636e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.438636e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2omp2v2lb006311ppgssc2vt0sym.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                              CPU Wall
mpqc:                        1.89 1.86
  calc:                      1.67 1.65
    4. quart. tr.:           0.01 0.00
    RS loop:                 1.16 1.16
      2. quart. tr.:         0.01 0.06
      3. quart. tr.:         0.00 0.01
      PQ loop:               1.13 1.07
        1. quart. tr.:       0.34 0.27
        erep:                0.71 0.69
      bzerofast trans_int1:  0.00 0.01
      bzerofast trans_int2:  0.00 0.00
    compute ecorr:           0.00 0.00
    global sum trans_int4:   0.00 0.00
    vector:                  0.49 0.47
      density:               0.02 0.01
      evals:                 0.00 0.01
      extrap:                0.03 0.02
      fock:                  0.41 0.41
        accum:               0.00 0.00
        ao_gmat:             0.28 0.27
          start thread:      0.28 0.25
          stop thread:       0.00 0.01
        init pmax:           0.00 0.00
        local data:          0.01 0.00
        setup:               0.05 0.06
        sum:                 0.00 0.00
        symm:                0.07 0.07
  input:                     0.22 0.20
    vector:                  0.04 0.04
      density:               0.00 0.00
      evals:                 0.01 0.00
      extrap:                0.01 0.01
      fock:                  0.01 0.02
        accum:               0.00 0.00
        ao_gmat:             0.01 0.01
          start thread:      0.01 0.00
          stop thread:       0.00 0.00
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.00 0.01
        sum:                 0.00 0.00
        symm:                0.00 0.01

  End Time: Sat Apr  6 14:15:41 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v2lb006311ppgssc2vt0sym.qci0000644001335200001440000000141310250460753026014 0ustar  cljanssuserstest_basis:
6-311++G**
method:
mp2v2lb
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0001
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
symmetric
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v2lb006311ppgssc2vt1can.in0000644001335200001440000000332210250460753025601 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    algorithm = v2lb
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      orthog_method = canonical
      lindep_tol = 0.0500
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v2lb006311ppgssc2vt1can.out0000644001335200001440000002340610250460753026007 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:15:41 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using canonical orthogonalization.
        n(SO):            17     2    11     6
        n(orthog SO):     10     2     6     5
        WARNING: 13 basis functions discarded.
        Maximum orthogonalization residual = 6.20016
        Minimum orthogonalization residual = 0.375606
        The number of electrons in the projected density = 9.90103

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2omp2v2lb006311ppgssc2vt1can
    restart_file  = orthog_h2omp2v2lb006311ppgssc2vt1can.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2v2lb)
  nproc = 1
  Distribution of basis functions between nodes:
     36
  New distribution of basis functions between nodes:
     36
  Computed batchsize: 5
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      0     36       16       5       5      0      18     0     0  
  Using 32000000 bytes of memory
  Memory allocated: 32000000
  Memory used     : 126732.000000

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                150627 integrals
  iter     1 energy =  -75.5025948311 delta = 7.08586e-02
                150927 integrals
  iter     2 energy =  -75.7092599097 delta = 1.68839e-02
                150911 integrals
  iter     3 energy =  -75.7233661931 delta = 4.23066e-03
                150928 integrals
  iter     4 energy =  -75.7246454531 delta = 1.10644e-03
                150917 integrals
  iter     5 energy =  -75.7247784511 delta = 4.94885e-04
                150928 integrals
  iter     6 energy =  -75.7247823789 delta = 4.83441e-05
                150896 integrals
  iter     7 energy =  -75.7247826645 delta = 2.05415e-05
                150852 integrals
  iter     8 energy =  -75.7247826936 delta = 7.62510e-06
                150928 integrals
  iter     9 energy =  -75.7247827034 delta = 9.14919e-07
                150911 integrals
  iter    10 energy =  -75.7247827034 delta = 1.05050e-07
                150928 integrals
  iter    11 energy =  -75.7247827034 delta = 3.91175e-08

  HOMO is     1  B2 =  -0.559438
  LUMO is     4  A1 =   0.131263

  total scf energy =  -75.7247827034
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 36992
  Number of shell quartets for which AO integrals
  were computed: 34816
  ROHF energy [au]:                   -75.724782703372
  OPT1 energy [au]:                   -75.909156428151
  OPT2 second order correction [au]:   -0.184373724779
  OPT2 energy [au]:                   -75.909156428151
  ZAPT2 correlation energy [au]:       -0.184373724779
  ZAPT2 energy [au]:                  -75.909156428151

  Value of the MolecularEnergy:  -75.9091564282

  MBPT2:
    Function Parameters:
      value_accuracy    = 7.869135e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 7.869135e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2omp2v2lb006311ppgssc2vt1can.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                              CPU Wall
mpqc:                        1.77 1.80
  calc:                      1.57 1.59
    4. quart. tr.:           0.00 0.00
    RS loop:                 1.12 1.13
      2. quart. tr.:         0.03 0.04
      3. quart. tr.:         0.01 0.01
      PQ loop:               1.05 1.08
        1. quart. tr.:       0.20 0.27
        erep:                0.71 0.69
      bzerofast trans_int1:  0.02 0.01
      bzerofast trans_int2:  0.00 0.00
    compute ecorr:           0.00 0.00
    global sum trans_int4:   0.00 0.00
    vector:                  0.43 0.44
      density:               0.01 0.00
      evals:                 0.01 0.01
      extrap:                0.01 0.02
      fock:                  0.37 0.38
        accum:               0.00 0.00
        ao_gmat:             0.23 0.25
          start thread:      0.23 0.23
          stop thread:       0.00 0.01
        init pmax:           0.00 0.00
        local data:          0.02 0.00
        setup:               0.04 0.05
        sum:                 0.00 0.00
        symm:                0.07 0.06
  input:                     0.19 0.20
    vector:                  0.04 0.04
      density:               0.00 0.00
      evals:                 0.01 0.00
      extrap:                0.01 0.01
      fock:                  0.02 0.02
        accum:               0.00 0.00
        ao_gmat:             0.00 0.01
          start thread:      0.00 0.00
          stop thread:       0.00 0.00
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.00 0.01
        sum:                 0.00 0.00
        symm:                0.02 0.01

  End Time: Sat Apr  6 14:15:42 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v2lb006311ppgssc2vt1can.qci0000644001335200001440000000141310250460753025746 0ustar  cljanssuserstest_basis:
6-311++G**
method:
mp2v2lb
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0500
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
canonical
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v2lb006311ppgssc2vt1gs.in0000644001335200001440000000332410250460753025453 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    algorithm = v2lb
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      orthog_method = gramschmidt
      lindep_tol = 0.0500
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v2lb006311ppgssc2vt1gs.out0000644001335200001440000002353310250460753025660 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:15:42 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using Gram-Schmidt orthogonalization.
        n(SO):            17     2    11     6
        n(orthog SO):     16     2     9     6
        WARNING: 3 basis functions discarded.
        Maximum orthogonalization residual = 1
        Minimum orthogonalization residual = 0.0964867
        The number of electrons in the projected density = 9.99345

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2omp2v2lb006311ppgssc2vt1gs
    restart_file  = orthog_h2omp2v2lb006311ppgssc2vt1gs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2v2lb)
  nproc = 1
  Distribution of basis functions between nodes:
     36
  New distribution of basis functions between nodes:
     36
  Computed batchsize: 5
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      0     36       16       5       5      0      28     0     0  
  Using 32000000 bytes of memory
  Memory allocated: 32000000
  Memory used     : 180652.000000

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                147326 integrals
  iter     1 energy =  -75.7427383609 delta = 8.45371e-02
                150822 integrals
  iter     2 energy =  -76.0352621803 delta = 2.69078e-02
                150820 integrals
  iter     3 energy =  -76.0498703198 delta = 6.41265e-03
                150822 integrals
  iter     4 energy =  -76.0520184558 delta = 2.05220e-03
                150764 integrals
  iter     5 energy =  -76.0524787797 delta = 9.44177e-04
                150792 integrals
  iter     6 energy =  -76.0525845083 delta = 6.60451e-04
                150822 integrals
  iter     7 energy =  -76.0525853919 delta = 4.00333e-05
                150734 integrals
  iter     8 energy =  -76.0525855155 delta = 1.69510e-05
                150822 integrals
  iter     9 energy =  -76.0525855217 delta = 3.89405e-06
                150745 integrals
  iter    10 energy =  -76.0525855218 delta = 7.61642e-07
                150822 integrals
  iter    11 energy =  -76.0525855218 delta = 1.13287e-07
                150801 integrals
  iter    12 energy =  -76.0525855218 delta = 7.52282e-08

  HOMO is     1  B2 =  -0.508519
  LUMO is     4  A1 =   0.043806

  total scf energy =  -76.0525855218
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 36992
  Number of shell quartets for which AO integrals
  were computed: 34816
  ROHF energy [au]:                   -76.052585521819
  OPT1 energy [au]:                   -76.292788055720
  OPT2 second order correction [au]:   -0.240202533901
  OPT2 energy [au]:                   -76.292788055720
  ZAPT2 correlation energy [au]:       -0.240202533901
  ZAPT2 energy [au]:                  -76.292788055720

  Value of the MolecularEnergy:  -76.2927880557

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.193583e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.193583e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2omp2v2lb006311ppgssc2vt1gs.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                              CPU Wall
mpqc:                        1.80 1.85
  calc:                      1.60 1.64
    4. quart. tr.:           0.00 0.00
    RS loop:                 1.15 1.15
      2. quart. tr.:         0.03 0.05
      3. quart. tr.:         0.01 0.01
      PQ loop:               1.10 1.07
        1. quart. tr.:       0.28 0.27
        erep:                0.62 0.68
      bzerofast trans_int1:  0.01 0.00
      bzerofast trans_int2:  0.00 0.00
    compute ecorr:           0.00 0.00
    global sum trans_int4:   0.00 0.00
    vector:                  0.44 0.47
      density:               0.00 0.01
      evals:                 0.01 0.01
      extrap:                0.02 0.02
      fock:                  0.38 0.40
        accum:               0.00 0.00
        ao_gmat:             0.25 0.26
          start thread:      0.25 0.25
          stop thread:       0.00 0.01
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.04 0.06
        sum:                 0.00 0.00
        symm:                0.07 0.07
  input:                     0.20 0.20
    vector:                  0.04 0.04
      density:               0.00 0.00
      evals:                 0.00 0.00
      extrap:                0.02 0.01
      fock:                  0.01 0.02
        accum:               0.00 0.00
        ao_gmat:             0.00 0.01
          start thread:      0.00 0.00
          stop thread:       0.00 0.00
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.00 0.01
        sum:                 0.00 0.00
        symm:                0.01 0.01

  End Time: Sat Apr  6 14:15:44 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v2lb006311ppgssc2vt1gs.qci0000644001335200001440000000141510250460753025620 0ustar  cljanssuserstest_basis:
6-311++G**
method:
mp2v2lb
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0500
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
gramschmidt
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v2lb006311ppgssc2vt1sym.in0000644001335200001440000000332210250460753025650 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    algorithm = v2lb
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      orthog_method = symmetric
      lindep_tol = 0.0500
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v2lb006311ppgssc2vt1sym.out0000644001335200001440000002401210250460753026050 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:15:44 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        WARNING: 13 basis functions ignored in symmetric orthogonalization.
        Using symmetric orthogonalization.
        n(SO):            17     2    11     6
        Maximum orthogonalization residual = 6.20016
        Minimum orthogonalization residual = 0.375606
        The number of electrons in the projected density = 9.90103

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2omp2v2lb006311ppgssc2vt1sym
    restart_file  = orthog_h2omp2v2lb006311ppgssc2vt1sym.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2v2lb)
  nproc = 1
  Distribution of basis functions between nodes:
     36
  New distribution of basis functions between nodes:
     36
  Computed batchsize: 5
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      0     36       16       5       5      0      31     0     0  
  Using 32000000 bytes of memory
  Memory allocated: 32000000
  Memory used     : 197452.000000

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                150627 integrals
  iter     1 energy =  -75.5025948311 delta = 7.08586e-02
                150927 integrals
  iter     2 energy =  -75.7092599097 delta = 1.68839e-02
                150911 integrals
  iter     3 energy =  -75.7233661931 delta = 4.23066e-03
                150928 integrals
  iter     4 energy =  -75.7246454531 delta = 1.10644e-03
                150917 integrals
  iter     5 energy =  -75.7247784511 delta = 4.94885e-04
                150928 integrals
  iter     6 energy =  -75.7247823789 delta = 4.83441e-05
                150896 integrals
  iter     7 energy =  -75.7247826645 delta = 2.05415e-05
                150852 integrals
  iter     8 energy =  -75.7247826936 delta = 7.62510e-06
                150928 integrals
  iter     9 energy =  -75.7247827034 delta = 9.14919e-07
                150911 integrals
  iter    10 energy =  -75.7247827034 delta = 1.05050e-07
                150928 integrals
  iter    11 energy =  -75.7247827034 delta = 3.91175e-08

  HOMO is     1  B2 =  -0.559438
  LUMO is     4  A1 =  -0.000000

  total scf energy =  -75.7247827034
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 36992
  Number of shell quartets for which AO integrals
  were computed: 34816
  ROHF energy [au]:                   -75.724782703372
  OPT1 energy [au]:                   -75.909156428151
  OPT2 second order correction [au]:   -0.184373724779
  OPT2 energy [au]:                   -75.909156428151
  ZAPT2 correlation energy [au]:       -0.184373724779
  ZAPT2 energy [au]:                  -75.909156428151

  Value of the MolecularEnergy:  -75.9091564282

  MBPT2:
    Function Parameters:
      value_accuracy    = 7.869135e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 7.869135e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2omp2v2lb006311ppgssc2vt1sym.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                              CPU Wall
mpqc:                        1.83 1.83
  calc:                      1.63 1.62
    4. quart. tr.:           0.01 0.00
    RS loop:                 1.15 1.16
      2. quart. tr.:         0.11 0.06
      3. quart. tr.:         0.00 0.01
      PQ loop:               1.02 1.07
        1. quart. tr.:       0.31 0.27
        erep:                0.65 0.69
      bzerofast trans_int1:  0.00 0.01
      bzerofast trans_int2:  0.01 0.00
    compute ecorr:           0.00 0.00
    global sum trans_int4:   0.00 0.00
    vector:                  0.45 0.44
      density:               0.00 0.00
      evals:                 0.02 0.01
      extrap:                0.02 0.02
      fock:                  0.39 0.38
        accum:               0.00 0.00
        ao_gmat:             0.24 0.25
          start thread:      0.24 0.23
          stop thread:       0.00 0.01
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.07 0.05
        sum:                 0.00 0.00
        symm:                0.07 0.06
  input:                     0.20 0.20
    vector:                  0.04 0.04
      density:               0.00 0.00
      evals:                 0.00 0.00
      extrap:                0.01 0.01
      fock:                  0.03 0.02
        accum:               0.00 0.00
        ao_gmat:             0.01 0.01
          start thread:      0.00 0.00
          stop thread:       0.00 0.00
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.00 0.01
        sum:                 0.00 0.00
        symm:                0.02 0.01

  End Time: Sat Apr  6 14:15:46 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2omp2v2lb006311ppgssc2vt1sym.qci0000644001335200001440000000141310250460753026015 0ustar  cljanssuserstest_basis:
6-311++G**
method:
mp2v2lb
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0500
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
symmetric
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2oscf6311ppgssc2vt0can.in0000644001335200001440000000304410250460753024730 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    orthog_method = canonical
    lindep_tol = 0.0001
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2oscf6311ppgssc2vt0can.out0000644001335200001440000002070110250460753025130 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:15:46 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using canonical orthogonalization.
        n(SO):            17     2    11     6
        Maximum orthogonalization residual = 6.20016
        Minimum orthogonalization residual = 0.00374859
        The number of electrons in the projected density = 9.99429

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2oscf6311ppgssc2vt0can
    restart_file  = orthog_h2oscf6311ppgssc2vt0can.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                150928 integrals
  iter     1 energy =  -75.7439939135 delta = 8.44091e-02
                150928 integrals
  iter     2 energy =  -76.0353464934 delta = 2.76627e-02
                150928 integrals
  iter     3 energy =  -76.0499225462 delta = 6.20417e-03
                150928 integrals
  iter     4 energy =  -76.0521056651 delta = 2.07850e-03
                150928 integrals
  iter     5 energy =  -76.0525719318 delta = 9.07125e-04
                150928 integrals
  iter     6 energy =  -76.0526768733 delta = 6.42400e-04
                150928 integrals
  iter     7 energy =  -76.0526778700 delta = 4.64136e-05
                150928 integrals
  iter     8 energy =  -76.0526780059 delta = 1.97524e-05
                150928 integrals
  iter     9 energy =  -76.0526780125 delta = 3.92090e-06
                150928 integrals
  iter    10 energy =  -76.0526780126 delta = 6.85857e-07
                150928 integrals
  iter    11 energy =  -76.0526780126 delta = 1.14806e-07
                150928 integrals
  iter    12 energy =  -76.0526780126 delta = 7.00417e-08

  HOMO is     1  B2 =  -0.508797
  LUMO is     4  A1 =   0.043753

  total scf energy =  -76.0526780126

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0090643185
       2   H   0.0169426820  -0.0000000000  -0.0045321592
       3   H  -0.0169426820  -0.0000000000  -0.0045321592

  Value of the MolecularEnergy:  -76.0526780126


  Gradient of the MolecularEnergy:
      1   -0.0105550690
      2    0.0234475025

  Function Parameters:
    value_accuracy    = 6.438638e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.438638e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 36
    nshell = 16
    nprim  = 27
    name = "6-311++G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    O   -0.927698  3.734502  5.185760  0.007435
      2    H    0.463849  0.533199  0.002952
      3    H    0.463849  0.533199  0.002952

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "orthog_h2oscf6311ppgssc2vt0can.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         1.04 1.06
  NAO:                        0.04 0.04
  calc:                       0.79 0.81
    compute gradient:         0.31 0.34
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.01 0.01
      two electron gradient:  0.27 0.29
        contribution:         0.15 0.17
          start thread:       0.14 0.14
          stop thread:        0.00 0.03
        setup:                0.12 0.12
    vector:                   0.48 0.47
      density:                0.00 0.01
      evals:                  0.01 0.01
      extrap:                 0.02 0.02
      fock:                   0.41 0.41
        accum:                0.00 0.00
        ao_gmat:              0.26 0.27
          start thread:       0.26 0.25
          stop thread:        0.00 0.01
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.06 0.06
        sum:                  0.00 0.00
        symm:                 0.08 0.07
  input:                      0.20 0.20
    vector:                   0.03 0.04
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sat Apr  6 14:15:47 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2oscf6311ppgssc2vt0can.qci0000644001335200001440000000140610250460753025076 0ustar  cljanssuserstest_basis:
6-311++G**
method:
scf
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0001
fzv:

fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
yes
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
canonical
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2oscf6311ppgssc2vt0gs.out0000644001335200001440000002067210250460753025007 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:15:47 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using Gram-Schmidt orthogonalization.
        n(SO):            17     2    11     6
        Maximum orthogonalization residual = 1
        Minimum orthogonalization residual = 0.0120185
        The number of electrons in the projected density = 9.99429

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2oscf6311ppgssc2vt0gs
    restart_file  = orthog_h2oscf6311ppgssc2vt0gs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                150708 integrals
  iter     1 energy =  -75.7439938461 delta = 8.44091e-02
                150928 integrals
  iter     2 energy =  -76.0353465108 delta = 2.76627e-02
                150928 integrals
  iter     3 energy =  -76.0499225443 delta = 6.20420e-03
                150928 integrals
  iter     4 energy =  -76.0521056660 delta = 2.07851e-03
                150928 integrals
  iter     5 energy =  -76.0525719334 delta = 9.07128e-04
                150927 integrals
  iter     6 energy =  -76.0526768735 delta = 6.42393e-04
                150928 integrals
  iter     7 energy =  -76.0526778700 delta = 4.64144e-05
                150928 integrals
  iter     8 energy =  -76.0526780059 delta = 1.97525e-05
                150928 integrals
  iter     9 energy =  -76.0526780125 delta = 3.92088e-06
                150928 integrals
  iter    10 energy =  -76.0526780126 delta = 6.85873e-07
                150928 integrals
  iter    11 energy =  -76.0526780126 delta = 1.14805e-07
                150928 integrals
  iter    12 energy =  -76.0526780126 delta = 7.00417e-08

  HOMO is     1  B2 =  -0.508797
  LUMO is     4  A1 =   0.043753

  total scf energy =  -76.0526780126

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0090643185
       2   H   0.0169426820  -0.0000000000  -0.0045321592
       3   H  -0.0169426820  -0.0000000000  -0.0045321592

  Value of the MolecularEnergy:  -76.0526780126


  Gradient of the MolecularEnergy:
      1   -0.0105550690
      2    0.0234475025

  Function Parameters:
    value_accuracy    = 6.438663e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.438663e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 36
    nshell = 16
    nprim  = 27
    name = "6-311++G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    O   -0.927698  3.734502  5.185760  0.007435
      2    H    0.463849  0.533199  0.002952
      3    H    0.463849  0.533199  0.002952

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "orthog_h2oscf6311ppgssc2vt0gs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.97 1.06
  NAO:                        0.05 0.04
  calc:                       0.73 0.81
    compute gradient:         0.31 0.34
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.02 0.01
      two electron gradient:  0.26 0.29
        contribution:         0.14 0.17
          start thread:       0.14 0.14
          stop thread:        0.00 0.03
        setup:                0.12 0.12
    vector:                   0.41 0.47
      density:                0.00 0.01
      evals:                  0.03 0.01
      extrap:                 0.03 0.02
      fock:                   0.33 0.41
        accum:                0.00 0.00
        ao_gmat:              0.22 0.27
          start thread:       0.22 0.25
          stop thread:        0.00 0.01
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.06 0.06
        sum:                  0.00 0.00
        symm:                 0.05 0.07
  input:                      0.19 0.20
    vector:                   0.04 0.04
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sat Apr  6 14:15:48 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2oscf6311ppgssc2vt0gs.qci0000644001335200001440000000141010250460753024741 0ustar  cljanssuserstest_basis:
6-311++G**
method:
scf
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0001
fzv:

fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
yes
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
gramschmidt
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2oscf6311ppgssc2vt0sym.in0000644001335200001440000000304410250460753024777 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    orthog_method = symmetric
    lindep_tol = 0.0001
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2oscf6311ppgssc2vt0sym.out0000644001335200001440000002070110250460753025177 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:15:48 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            17     2    11     6
        Maximum orthogonalization residual = 6.20016
        Minimum orthogonalization residual = 0.00374859
        The number of electrons in the projected density = 9.99429

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2oscf6311ppgssc2vt0sym
    restart_file  = orthog_h2oscf6311ppgssc2vt0sym.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                150928 integrals
  iter     1 energy =  -75.7439939135 delta = 8.44091e-02
                150928 integrals
  iter     2 energy =  -76.0353464934 delta = 2.76627e-02
                150928 integrals
  iter     3 energy =  -76.0499225462 delta = 6.20417e-03
                150928 integrals
  iter     4 energy =  -76.0521056651 delta = 2.07850e-03
                150928 integrals
  iter     5 energy =  -76.0525719318 delta = 9.07125e-04
                150928 integrals
  iter     6 energy =  -76.0526768733 delta = 6.42400e-04
                150928 integrals
  iter     7 energy =  -76.0526778700 delta = 4.64136e-05
                150928 integrals
  iter     8 energy =  -76.0526780059 delta = 1.97524e-05
                150928 integrals
  iter     9 energy =  -76.0526780125 delta = 3.92090e-06
                150928 integrals
  iter    10 energy =  -76.0526780126 delta = 6.85857e-07
                150928 integrals
  iter    11 energy =  -76.0526780126 delta = 1.14806e-07
                150928 integrals
  iter    12 energy =  -76.0526780126 delta = 7.00417e-08

  HOMO is     1  B2 =  -0.508797
  LUMO is     4  A1 =   0.043753

  total scf energy =  -76.0526780126

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0090643185
       2   H   0.0169426820  -0.0000000000  -0.0045321592
       3   H  -0.0169426820  -0.0000000000  -0.0045321592

  Value of the MolecularEnergy:  -76.0526780126


  Gradient of the MolecularEnergy:
      1   -0.0105550690
      2    0.0234475025

  Function Parameters:
    value_accuracy    = 6.438636e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.438636e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 36
    nshell = 16
    nprim  = 27
    name = "6-311++G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    O   -0.927698  3.734502  5.185760  0.007435
      2    H    0.463849  0.533199  0.002952
      3    H    0.463849  0.533199  0.002952

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "orthog_h2oscf6311ppgssc2vt0sym.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         1.02 1.06
  NAO:                        0.04 0.04
  calc:                       0.78 0.81
    compute gradient:         0.31 0.34
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.01 0.01
      two electron gradient:  0.27 0.29
        contribution:         0.15 0.17
          start thread:       0.14 0.14
          stop thread:        0.00 0.03
        setup:                0.12 0.12
    vector:                   0.47 0.47
      density:                0.00 0.01
      evals:                  0.00 0.01
      extrap:                 0.03 0.02
      fock:                   0.41 0.41
        accum:                0.00 0.00
        ao_gmat:              0.25 0.27
          start thread:       0.25 0.25
          stop thread:        0.00 0.01
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.07 0.06
        sum:                  0.00 0.00
        symm:                 0.08 0.07
  input:                      0.19 0.20
    vector:                   0.04 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.04 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01

  End Time: Sat Apr  6 14:15:49 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2oscf6311ppgssc2vt0sym.qci0000644001335200001440000000140610250460753025145 0ustar  cljanssuserstest_basis:
6-311++G**
method:
scf
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0001
fzv:

fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
yes
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
symmetric
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2oscf6311ppgssc2vt1can.in0000644001335200001440000000304410250460753024731 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    orthog_method = canonical
    lindep_tol = 0.0500
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2oscf6311ppgssc2vt1can.out0000644001335200001440000002070210250460753025132 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:15:49 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using canonical orthogonalization.
        n(SO):            17     2    11     6
        n(orthog SO):     10     2     6     5
        WARNING: 13 basis functions discarded.
        Maximum orthogonalization residual = 6.20016
        Minimum orthogonalization residual = 0.375606
        The number of electrons in the projected density = 9.90103

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2oscf6311ppgssc2vt1can
    restart_file  = orthog_h2oscf6311ppgssc2vt1can.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                150627 integrals
  iter     1 energy =  -75.5025948311 delta = 7.08586e-02
                150927 integrals
  iter     2 energy =  -75.7092599097 delta = 1.68839e-02
                150911 integrals
  iter     3 energy =  -75.7233661931 delta = 4.23066e-03
                150928 integrals
  iter     4 energy =  -75.7246454531 delta = 1.10644e-03
                150917 integrals
  iter     5 energy =  -75.7247784511 delta = 4.94885e-04
                150928 integrals
  iter     6 energy =  -75.7247823789 delta = 4.83441e-05
                150896 integrals
  iter     7 energy =  -75.7247826645 delta = 2.05415e-05
                150852 integrals
  iter     8 energy =  -75.7247826936 delta = 7.62510e-06
                150928 integrals
  iter     9 energy =  -75.7247827034 delta = 9.14919e-07
                150911 integrals
  iter    10 energy =  -75.7247827034 delta = 1.05050e-07
                150928 integrals
  iter    11 energy =  -75.7247827034 delta = 3.91175e-08

  HOMO is     1  B2 =  -0.559438
  LUMO is     4  A1 =   0.131263

  total scf energy =  -75.7247827034

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.1775051210
       2   H   0.1286567933   0.0000000000  -0.0887525605
       3   H  -0.1286567933  -0.0000000000  -0.0887525605

  Value of the MolecularEnergy:  -75.7247827034


  Gradient of the MolecularEnergy:
      1   -0.1659029817
      2    0.1460774219

  Function Parameters:
    value_accuracy    = 7.869135e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.869135e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 36
    nshell = 16
    nprim  = 27
    name = "6-311++G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    O   -0.918531  3.639279  5.272756  0.006496
      2    H    0.459265  0.529129  0.011606
      3    H    0.459265  0.529129  0.011606

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "orthog_h2oscf6311ppgssc2vt1can.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         1.02 1.02
  NAO:                        0.04 0.04
  calc:                       0.77 0.78
    compute gradient:         0.31 0.34
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.02 0.01
      two electron gradient:  0.26 0.29
        contribution:         0.14 0.17
          start thread:       0.14 0.14
          stop thread:        0.00 0.03
        setup:                0.12 0.12
    vector:                   0.46 0.44
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.02 0.02
      fock:                   0.42 0.38
        accum:                0.00 0.00
        ao_gmat:              0.25 0.25
          start thread:       0.24 0.23
          stop thread:        0.00 0.01
        init pmax:            0.00 0.00
        local data:           0.02 0.00
        setup:                0.07 0.05
        sum:                  0.00 0.00
        symm:                 0.08 0.06
  input:                      0.20 0.20
    vector:                   0.05 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.03 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01

  End Time: Sat Apr  6 14:15:50 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2oscf6311ppgssc2vt1can.qci0000644001335200001440000000140610250460753025077 0ustar  cljanssuserstest_basis:
6-311++G**
method:
scf
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0500
fzv:

fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
yes
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
canonical
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2oscf6311ppgssc2vt1gs.in0000644001335200001440000000304610250460753024603 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    orthog_method = gramschmidt
    lindep_tol = 0.0500
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2oscf6311ppgssc2vt1gs.out0000644001335200001440000002102710250460753025003 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:15:51 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using Gram-Schmidt orthogonalization.
        n(SO):            17     2    11     6
        n(orthog SO):     16     2     9     6
        WARNING: 3 basis functions discarded.
        Maximum orthogonalization residual = 1
        Minimum orthogonalization residual = 0.0964867
        The number of electrons in the projected density = 9.99345

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2oscf6311ppgssc2vt1gs
    restart_file  = orthog_h2oscf6311ppgssc2vt1gs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                147326 integrals
  iter     1 energy =  -75.7427383609 delta = 8.45371e-02
                150822 integrals
  iter     2 energy =  -76.0352621803 delta = 2.69078e-02
                150820 integrals
  iter     3 energy =  -76.0498703198 delta = 6.41265e-03
                150822 integrals
  iter     4 energy =  -76.0520184558 delta = 2.05220e-03
                150764 integrals
  iter     5 energy =  -76.0524787797 delta = 9.44177e-04
                150792 integrals
  iter     6 energy =  -76.0525845083 delta = 6.60451e-04
                150822 integrals
  iter     7 energy =  -76.0525853919 delta = 4.00333e-05
                150734 integrals
  iter     8 energy =  -76.0525855155 delta = 1.69510e-05
                150822 integrals
  iter     9 energy =  -76.0525855217 delta = 3.89405e-06
                150745 integrals
  iter    10 energy =  -76.0525855218 delta = 7.61642e-07
                150822 integrals
  iter    11 energy =  -76.0525855218 delta = 1.13287e-07
                150801 integrals
  iter    12 energy =  -76.0525855218 delta = 7.52282e-08

  HOMO is     1  B2 =  -0.508519
  LUMO is     4  A1 =   0.043806

  total scf energy =  -76.0525855218

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0095015512
       2   H   0.0171173646  -0.0000000000  -0.0047507756
       3   H  -0.0171173646  -0.0000000000  -0.0047507756

  Value of the MolecularEnergy:  -76.0525855218


  Gradient of the MolecularEnergy:
      1   -0.0109351593
      2    0.0235881027

  Function Parameters:
    value_accuracy    = 6.193583e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.193583e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 36
    nshell = 16
    nprim  = 27
    name = "6-311++G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    O   -0.928743  3.734483  5.186742  0.007518
      2    H    0.464371  0.532692  0.002937
      3    H    0.464371  0.532692  0.002937

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "orthog_h2oscf6311ppgssc2vt1gs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.98 1.05
  NAO:                        0.04 0.04
  calc:                       0.74 0.81
    compute gradient:         0.31 0.34
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.01 0.01
      two electron gradient:  0.27 0.29
        contribution:         0.14 0.17
          start thread:       0.14 0.14
          stop thread:        0.00 0.03
        setup:                0.13 0.12
    vector:                   0.43 0.47
      density:                0.01 0.01
      evals:                  0.02 0.01
      extrap:                 0.02 0.02
      fock:                   0.34 0.40
        accum:                0.00 0.00
        ao_gmat:              0.23 0.26
          start thread:       0.23 0.25
          stop thread:        0.00 0.01
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.04 0.06
        sum:                  0.00 0.00
        symm:                 0.06 0.07
  input:                      0.20 0.20
    vector:                   0.05 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.01
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01

  End Time: Sat Apr  6 14:15:52 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2oscf6311ppgssc2vt1gs.qci0000644001335200001440000000141010250460753024742 0ustar  cljanssuserstest_basis:
6-311++G**
method:
scf
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0500
fzv:

fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
yes
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
gramschmidt
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2oscf6311ppgssc2vt1sym.in0000644001335200001440000000304410250460753025000 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    orthog_method = symmetric
    lindep_tol = 0.0500
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2oscf6311ppgssc2vt1sym.out0000644001335200001440000002066010250460753025204 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:15:52 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        WARNING: 13 basis functions ignored in symmetric orthogonalization.
        Using symmetric orthogonalization.
        n(SO):            17     2    11     6
        Maximum orthogonalization residual = 6.20016
        Minimum orthogonalization residual = 0.375606
        The number of electrons in the projected density = 9.90103

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2oscf6311ppgssc2vt1sym
    restart_file  = orthog_h2oscf6311ppgssc2vt1sym.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                150627 integrals
  iter     1 energy =  -75.5025948311 delta = 7.08586e-02
                150927 integrals
  iter     2 energy =  -75.7092599097 delta = 1.68839e-02
                150911 integrals
  iter     3 energy =  -75.7233661931 delta = 4.23066e-03
                150928 integrals
  iter     4 energy =  -75.7246454531 delta = 1.10644e-03
                150917 integrals
  iter     5 energy =  -75.7247784511 delta = 4.94885e-04
                150928 integrals
  iter     6 energy =  -75.7247823789 delta = 4.83441e-05
                150896 integrals
  iter     7 energy =  -75.7247826645 delta = 2.05415e-05
                150852 integrals
  iter     8 energy =  -75.7247826936 delta = 7.62510e-06
                150928 integrals
  iter     9 energy =  -75.7247827034 delta = 9.14919e-07
                150911 integrals
  iter    10 energy =  -75.7247827034 delta = 1.05050e-07
                150928 integrals
  iter    11 energy =  -75.7247827034 delta = 3.91175e-08

  HOMO is     1  B2 =  -0.559438
  LUMO is     4  A1 =  -0.000000

  total scf energy =  -75.7247827034

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.1775051210
       2   H   0.1286567933   0.0000000000  -0.0887525605
       3   H  -0.1286567933  -0.0000000000  -0.0887525605

  Value of the MolecularEnergy:  -75.7247827034


  Gradient of the MolecularEnergy:
      1   -0.1659029817
      2    0.1460774219

  Function Parameters:
    value_accuracy    = 7.869135e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.869135e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 36
    nshell = 16
    nprim  = 27
    name = "6-311++G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    O   -0.918531  3.639279  5.272756  0.006496
      2    H    0.459265  0.529129  0.011606
      3    H    0.459265  0.529129  0.011606

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "orthog_h2oscf6311ppgssc2vt1sym.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.99 1.02
  NAO:                        0.05 0.04
  calc:                       0.74 0.78
    compute gradient:         0.30 0.34
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.01 0.01
      two electron gradient:  0.26 0.29
        contribution:         0.13 0.17
          start thread:       0.13 0.14
          stop thread:        0.00 0.03
        setup:                0.13 0.13
    vector:                   0.43 0.44
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.02 0.02
      fock:                   0.38 0.38
        accum:                0.00 0.00
        ao_gmat:              0.24 0.25
          start thread:       0.24 0.23
          stop thread:        0.00 0.01
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.06 0.05
        sum:                  0.00 0.00
        symm:                 0.07 0.06
  input:                      0.20 0.20
    vector:                   0.05 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.04 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.03 0.01

  End Time: Sat Apr  6 14:15:53 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2oscf6311ppgssc2vt1sym.qci0000644001335200001440000000140610250460753025146 0ustar  cljanssuserstest_basis:
6-311++G**
method:
scf
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0500
fzv:

fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
yes
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
symmetric
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v1006311ppgssc2vt0can.in0000644001335200001440000000332210250460753025623 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = zapt
    algorithm = v1
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      orthog_method = canonical
      lindep_tol = 0.0001
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v1006311ppgssc2vt0can.out0000644001335200001440000002336710250460753026037 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:15:53 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using canonical orthogonalization.
        n(SO):            17     2    11     6
        Maximum orthogonalization residual = 6.20016
        Minimum orthogonalization residual = 0.00374859
        The number of electrons in the projected density = 9.99429

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2ozapt2v1006311ppgssc2vt0can
    restart_file  = orthog_h2ozapt2v1006311ppgssc2vt0can.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v1)
  nproc = 1
  Memory available per node:      32000000 Bytes
  Total memory used per node:     232100 Bytes
  Memory required for one pass:   232100 Bytes
  Minimum memory required:        85220 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
     1      0     36      16       5       5       0     31     0     0  

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                150928 integrals
  iter     1 energy =  -75.7439939135 delta = 8.44091e-02
                150928 integrals
  iter     2 energy =  -76.0353464934 delta = 2.76627e-02
                150928 integrals
  iter     3 energy =  -76.0499225462 delta = 6.20417e-03
                150928 integrals
  iter     4 energy =  -76.0521056651 delta = 2.07850e-03
                150928 integrals
  iter     5 energy =  -76.0525719318 delta = 9.07125e-04
                150928 integrals
  iter     6 energy =  -76.0526768733 delta = 6.42400e-04
                150928 integrals
  iter     7 energy =  -76.0526778700 delta = 4.64136e-05
                150928 integrals
  iter     8 energy =  -76.0526780059 delta = 1.97524e-05
                150928 integrals
  iter     9 energy =  -76.0526780125 delta = 3.92090e-06
                150928 integrals
  iter    10 energy =  -76.0526780126 delta = 6.85857e-07
                150928 integrals
  iter    11 energy =  -76.0526780126 delta = 1.14806e-07
                150928 integrals
  iter    12 energy =  -76.0526780126 delta = 7.00417e-08

  HOMO is     1  B2 =  -0.508797
  LUMO is     4  A1 =   0.043753

  total scf energy =  -76.0526780126
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 18496
  Number of shell quartets for which AO integrals
  were computed: 18496
  ROHF energy [au]:                   -76.052678012647
  OPT1 energy [au]:                   -76.293109218100
  OPT2 second order correction [au]:   -0.240431205453
  OPT2 energy [au]:                   -76.293109218100
  ZAPT2 correlation energy [au]:       -0.240431205453
  ZAPT2 energy [au]:                  -76.293109218100

  Value of the MolecularEnergy:  -76.2931092181

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.438638e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.438638e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2ozapt2v1006311ppgssc2vt0can.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                              CPU Wall
mpqc:                        1.01 1.06
  calc:                      0.81 0.86
    4. quart. tr.:           0.00 0.00
      bcast0 socc_sum:       0.00 0.00
    RS loop:                 0.32 0.35
      2. quart. tr.:         0.05 0.03
      3. quart. tr.:         0.01 0.01
      PQ loop:               0.26 0.29
      bzerofast trans_int1:  0.00 0.01
      bzerofast trans_int2:  0.00 0.01
      sum int:               0.00 0.00
    collect:                 0.00 0.00
    compute ecorr:           0.00 0.00
    vector:                  0.45 0.47
      density:               0.00 0.01
      evals:                 0.02 0.01
      extrap:                0.02 0.02
      fock:                  0.39 0.41
        accum:               0.00 0.00
        ao_gmat:             0.25 0.27
          start thread:      0.25 0.25
          stop thread:       0.00 0.01
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.06 0.06
        sum:                 0.00 0.00
        symm:                0.08 0.07
  input:                     0.20 0.20
    vector:                  0.05 0.04
      density:               0.00 0.00
      evals:                 0.01 0.00
      extrap:                0.01 0.01
      fock:                  0.01 0.02
        accum:               0.00 0.00
        ao_gmat:             0.00 0.01
          start thread:      0.00 0.00
          stop thread:       0.00 0.00
        init pmax:           0.00 0.00
        local data:          0.01 0.00
        setup:               0.00 0.01
        sum:                 0.00 0.00
        symm:                0.00 0.01

  End Time: Sat Apr  6 14:15:54 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v1006311ppgssc2vt0can.qci0000644001335200001440000000141310250460753025770 0ustar  cljanssuserstest_basis:
6-311++G**
method:
zapt2v1
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0001
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
canonical
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v1006311ppgssc2vt0gs.in0000644001335200001440000000332410250460753025475 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = zapt
    algorithm = v1
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      orthog_method = gramschmidt
      lindep_tol = 0.0001
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v1006311ppgssc2vt0gs.out0000644001335200001440000002336010250460753025700 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:15:54 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using Gram-Schmidt orthogonalization.
        n(SO):            17     2    11     6
        Maximum orthogonalization residual = 1
        Minimum orthogonalization residual = 0.0120185
        The number of electrons in the projected density = 9.99429

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2ozapt2v1006311ppgssc2vt0gs
    restart_file  = orthog_h2ozapt2v1006311ppgssc2vt0gs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v1)
  nproc = 1
  Memory available per node:      32000000 Bytes
  Total memory used per node:     232100 Bytes
  Memory required for one pass:   232100 Bytes
  Minimum memory required:        85220 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
     1      0     36      16       5       5       0     31     0     0  

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                150708 integrals
  iter     1 energy =  -75.7439938461 delta = 8.44091e-02
                150928 integrals
  iter     2 energy =  -76.0353465108 delta = 2.76627e-02
                150928 integrals
  iter     3 energy =  -76.0499225443 delta = 6.20420e-03
                150928 integrals
  iter     4 energy =  -76.0521056660 delta = 2.07851e-03
                150928 integrals
  iter     5 energy =  -76.0525719334 delta = 9.07128e-04
                150927 integrals
  iter     6 energy =  -76.0526768735 delta = 6.42393e-04
                150928 integrals
  iter     7 energy =  -76.0526778700 delta = 4.64144e-05
                150928 integrals
  iter     8 energy =  -76.0526780059 delta = 1.97525e-05
                150928 integrals
  iter     9 energy =  -76.0526780125 delta = 3.92088e-06
                150928 integrals
  iter    10 energy =  -76.0526780126 delta = 6.85873e-07
                150928 integrals
  iter    11 energy =  -76.0526780126 delta = 1.14805e-07
                150928 integrals
  iter    12 energy =  -76.0526780126 delta = 7.00417e-08

  HOMO is     1  B2 =  -0.508797
  LUMO is     4  A1 =   0.043753

  total scf energy =  -76.0526780126
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 18496
  Number of shell quartets for which AO integrals
  were computed: 18496
  ROHF energy [au]:                   -76.052678012647
  OPT1 energy [au]:                   -76.293109218100
  OPT2 second order correction [au]:   -0.240431205453
  OPT2 energy [au]:                   -76.293109218100
  ZAPT2 correlation energy [au]:       -0.240431205453
  ZAPT2 energy [au]:                  -76.293109218100

  Value of the MolecularEnergy:  -76.2931092181

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.438663e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.438663e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2ozapt2v1006311ppgssc2vt0gs.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                              CPU Wall
mpqc:                        1.04 1.06
  calc:                      0.84 0.86
    4. quart. tr.:           0.00 0.00
      bcast0 socc_sum:       0.00 0.00
    RS loop:                 0.34 0.35
      2. quart. tr.:         0.03 0.03
      3. quart. tr.:         0.01 0.01
      PQ loop:               0.30 0.29
      bzerofast trans_int1:  0.00 0.01
      bzerofast trans_int2:  0.00 0.01
      sum int:               0.00 0.00
    collect:                 0.00 0.00
    compute ecorr:           0.01 0.00
    vector:                  0.47 0.47
      density:               0.01 0.01
      evals:                 0.02 0.01
      extrap:                0.02 0.02
      fock:                  0.38 0.41
        accum:               0.00 0.00
        ao_gmat:             0.25 0.27
          start thread:      0.25 0.25
          stop thread:       0.00 0.01
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.06 0.06
        sum:                 0.00 0.00
        symm:                0.07 0.07
  input:                     0.20 0.20
    vector:                  0.04 0.04
      density:               0.00 0.00
      evals:                 0.00 0.00
      extrap:                0.00 0.01
      fock:                  0.02 0.02
        accum:               0.00 0.00
        ao_gmat:             0.00 0.01
          start thread:      0.00 0.00
          stop thread:       0.00 0.00
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.02 0.01
        sum:                 0.00 0.00
        symm:                0.00 0.01

  End Time: Sat Apr  6 14:15:55 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v1006311ppgssc2vt0gs.qci0000644001335200001440000000141510250460753025642 0ustar  cljanssuserstest_basis:
6-311++G**
method:
zapt2v1
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0001
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
gramschmidt
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v1006311ppgssc2vt0sym.in0000644001335200001440000000332210250460753025672 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = zapt
    algorithm = v1
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      orthog_method = symmetric
      lindep_tol = 0.0001
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v1006311ppgssc2vt0sym.out0000644001335200001440000002336710250460753026106 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:15:55 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            17     2    11     6
        Maximum orthogonalization residual = 6.20016
        Minimum orthogonalization residual = 0.00374859
        The number of electrons in the projected density = 9.99429

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2ozapt2v1006311ppgssc2vt0sym
    restart_file  = orthog_h2ozapt2v1006311ppgssc2vt0sym.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v1)
  nproc = 1
  Memory available per node:      32000000 Bytes
  Total memory used per node:     232100 Bytes
  Memory required for one pass:   232100 Bytes
  Minimum memory required:        85220 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
     1      0     36      16       5       5       0     31     0     0  

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                150928 integrals
  iter     1 energy =  -75.7439939135 delta = 8.44091e-02
                150928 integrals
  iter     2 energy =  -76.0353464934 delta = 2.76627e-02
                150928 integrals
  iter     3 energy =  -76.0499225462 delta = 6.20417e-03
                150928 integrals
  iter     4 energy =  -76.0521056651 delta = 2.07850e-03
                150928 integrals
  iter     5 energy =  -76.0525719318 delta = 9.07125e-04
                150928 integrals
  iter     6 energy =  -76.0526768733 delta = 6.42400e-04
                150928 integrals
  iter     7 energy =  -76.0526778700 delta = 4.64136e-05
                150928 integrals
  iter     8 energy =  -76.0526780059 delta = 1.97524e-05
                150928 integrals
  iter     9 energy =  -76.0526780125 delta = 3.92090e-06
                150928 integrals
  iter    10 energy =  -76.0526780126 delta = 6.85857e-07
                150928 integrals
  iter    11 energy =  -76.0526780126 delta = 1.14806e-07
                150928 integrals
  iter    12 energy =  -76.0526780126 delta = 7.00417e-08

  HOMO is     1  B2 =  -0.508797
  LUMO is     4  A1 =   0.043753

  total scf energy =  -76.0526780126
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 18496
  Number of shell quartets for which AO integrals
  were computed: 18496
  ROHF energy [au]:                   -76.052678012647
  OPT1 energy [au]:                   -76.293109218100
  OPT2 second order correction [au]:   -0.240431205453
  OPT2 energy [au]:                   -76.293109218100
  ZAPT2 correlation energy [au]:       -0.240431205453
  ZAPT2 energy [au]:                  -76.293109218100

  Value of the MolecularEnergy:  -76.2931092181

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.438636e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.438636e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2ozapt2v1006311ppgssc2vt0sym.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                              CPU Wall
mpqc:                        1.08 1.07
  calc:                      0.87 0.86
    4. quart. tr.:           0.00 0.00
      bcast0 socc_sum:       0.00 0.00
    RS loop:                 0.36 0.36
      2. quart. tr.:         0.01 0.03
      3. quart. tr.:         0.03 0.01
      PQ loop:               0.30 0.29
      bzerofast trans_int1:  0.00 0.01
      bzerofast trans_int2:  0.02 0.01
      sum int:               0.00 0.00
    collect:                 0.00 0.00
    compute ecorr:           0.00 0.00
    vector:                  0.48 0.47
      density:               0.00 0.01
      evals:                 0.00 0.01
      extrap:                0.00 0.02
      fock:                  0.45 0.41
        accum:               0.00 0.00
        ao_gmat:             0.23 0.27
          start thread:      0.23 0.25
          stop thread:       0.00 0.01
        init pmax:           0.00 0.00
        local data:          0.01 0.00
        setup:               0.09 0.06
        sum:                 0.00 0.00
        symm:                0.12 0.07
  input:                     0.20 0.20
    vector:                  0.03 0.04
      density:               0.00 0.00
      evals:                 0.00 0.00
      extrap:                0.00 0.01
      fock:                  0.03 0.02
        accum:               0.00 0.00
        ao_gmat:             0.00 0.01
          start thread:      0.00 0.00
          stop thread:       0.00 0.00
        init pmax:           0.00 0.00
        local data:          0.01 0.00
        setup:               0.00 0.01
        sum:                 0.00 0.00
        symm:                0.02 0.01

  End Time: Sat Apr  6 14:15:56 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v1006311ppgssc2vt0sym.qci0000644001335200001440000000141310250460753026037 0ustar  cljanssuserstest_basis:
6-311++G**
method:
zapt2v1
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0001
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
symmetric
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v1006311ppgssc2vt1can.in0000644001335200001440000000332210250460753025624 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = zapt
    algorithm = v1
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      orthog_method = canonical
      lindep_tol = 0.0500
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v1006311ppgssc2vt1can.out0000644001335200001440000002337010250460753026032 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:15:56 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using canonical orthogonalization.
        n(SO):            17     2    11     6
        n(orthog SO):     10     2     6     5
        WARNING: 13 basis functions discarded.
        Maximum orthogonalization residual = 6.20016
        Minimum orthogonalization residual = 0.375606
        The number of electrons in the projected density = 9.90103

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2ozapt2v1006311ppgssc2vt1can
    restart_file  = orthog_h2ozapt2v1006311ppgssc2vt1can.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v1)
  nproc = 1
  Memory available per node:      32000000 Bytes
  Total memory used per node:     161900 Bytes
  Memory required for one pass:   161900 Bytes
  Minimum memory required:        52460 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
     1      0     36      16       5       5       0     18     0     0  

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                150627 integrals
  iter     1 energy =  -75.5025948311 delta = 7.08586e-02
                150927 integrals
  iter     2 energy =  -75.7092599097 delta = 1.68839e-02
                150911 integrals
  iter     3 energy =  -75.7233661931 delta = 4.23066e-03
                150928 integrals
  iter     4 energy =  -75.7246454531 delta = 1.10644e-03
                150917 integrals
  iter     5 energy =  -75.7247784511 delta = 4.94885e-04
                150928 integrals
  iter     6 energy =  -75.7247823789 delta = 4.83441e-05
                150896 integrals
  iter     7 energy =  -75.7247826645 delta = 2.05415e-05
                150852 integrals
  iter     8 energy =  -75.7247826936 delta = 7.62510e-06
                150928 integrals
  iter     9 energy =  -75.7247827034 delta = 9.14919e-07
                150911 integrals
  iter    10 energy =  -75.7247827034 delta = 1.05050e-07
                150928 integrals
  iter    11 energy =  -75.7247827034 delta = 3.91175e-08

  HOMO is     1  B2 =  -0.559438
  LUMO is     4  A1 =   0.131263

  total scf energy =  -75.7247827034
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 18496
  Number of shell quartets for which AO integrals
  were computed: 18496
  ROHF energy [au]:                   -75.724782703372
  OPT1 energy [au]:                   -75.909156428151
  OPT2 second order correction [au]:   -0.184373724779
  OPT2 energy [au]:                   -75.909156428151
  ZAPT2 correlation energy [au]:       -0.184373724779
  ZAPT2 energy [au]:                  -75.909156428151

  Value of the MolecularEnergy:  -75.9091564282

  MBPT2:
    Function Parameters:
      value_accuracy    = 7.869135e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 7.869135e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2ozapt2v1006311ppgssc2vt1can.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                              CPU Wall
mpqc:                        0.98 1.01
  calc:                      0.77 0.80
    4. quart. tr.:           0.01 0.00
      bcast0 socc_sum:       0.00 0.00
    RS loop:                 0.35 0.34
      2. quart. tr.:         0.01 0.02
      3. quart. tr.:         0.02 0.01
      PQ loop:               0.29 0.29
      bzerofast trans_int1:  0.02 0.01
      bzerofast trans_int2:  0.01 0.01
      sum int:               0.00 0.00
    collect:                 0.00 0.00
    compute ecorr:           0.00 0.00
    vector:                  0.39 0.44
      density:               0.00 0.00
      evals:                 0.01 0.01
      extrap:                0.01 0.02
      fock:                  0.33 0.38
        accum:               0.00 0.00
        ao_gmat:             0.22 0.25
          start thread:      0.21 0.23
          stop thread:       0.00 0.02
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.04 0.05
        sum:                 0.00 0.00
        symm:                0.07 0.06
  input:                     0.21 0.20
    vector:                  0.04 0.04
      density:               0.00 0.00
      evals:                 0.00 0.00
      extrap:                0.00 0.01
      fock:                  0.03 0.02
        accum:               0.00 0.00
        ao_gmat:             0.00 0.01
          start thread:      0.00 0.00
          stop thread:       0.00 0.00
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.01 0.01
        sum:                 0.00 0.00
        symm:                0.02 0.01

  End Time: Sat Apr  6 14:15:57 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v1006311ppgssc2vt1can.qci0000644001335200001440000000141310250460753025771 0ustar  cljanssuserstest_basis:
6-311++G**
method:
zapt2v1
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0500
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
canonical
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v1006311ppgssc2vt1gs.in0000644001335200001440000000332410250460753025476 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = zapt
    algorithm = v1
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      orthog_method = gramschmidt
      lindep_tol = 0.0500
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v1006311ppgssc2vt1gs.out0000644001335200001440000002351510250460753025703 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:15:57 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using Gram-Schmidt orthogonalization.
        n(SO):            17     2    11     6
        n(orthog SO):     16     2     9     6
        WARNING: 3 basis functions discarded.
        Maximum orthogonalization residual = 1
        Minimum orthogonalization residual = 0.0964867
        The number of electrons in the projected density = 9.99345

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2ozapt2v1006311ppgssc2vt1gs
    restart_file  = orthog_h2ozapt2v1006311ppgssc2vt1gs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v1)
  nproc = 1
  Memory available per node:      32000000 Bytes
  Total memory used per node:     215420 Bytes
  Memory required for one pass:   215420 Bytes
  Minimum memory required:        77180 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
     1      0     36      16       5       5       0     28     0     0  

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                147326 integrals
  iter     1 energy =  -75.7427383609 delta = 8.45371e-02
                150822 integrals
  iter     2 energy =  -76.0352621803 delta = 2.69078e-02
                150820 integrals
  iter     3 energy =  -76.0498703198 delta = 6.41265e-03
                150822 integrals
  iter     4 energy =  -76.0520184558 delta = 2.05220e-03
                150764 integrals
  iter     5 energy =  -76.0524787797 delta = 9.44177e-04
                150792 integrals
  iter     6 energy =  -76.0525845083 delta = 6.60451e-04
                150822 integrals
  iter     7 energy =  -76.0525853919 delta = 4.00333e-05
                150734 integrals
  iter     8 energy =  -76.0525855155 delta = 1.69510e-05
                150822 integrals
  iter     9 energy =  -76.0525855217 delta = 3.89405e-06
                150745 integrals
  iter    10 energy =  -76.0525855218 delta = 7.61642e-07
                150822 integrals
  iter    11 energy =  -76.0525855218 delta = 1.13287e-07
                150801 integrals
  iter    12 energy =  -76.0525855218 delta = 7.52282e-08

  HOMO is     1  B2 =  -0.508519
  LUMO is     4  A1 =   0.043806

  total scf energy =  -76.0525855218
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 18496
  Number of shell quartets for which AO integrals
  were computed: 18496
  ROHF energy [au]:                   -76.052585521819
  OPT1 energy [au]:                   -76.292788055720
  OPT2 second order correction [au]:   -0.240202533901
  OPT2 energy [au]:                   -76.292788055720
  ZAPT2 correlation energy [au]:       -0.240202533901
  ZAPT2 energy [au]:                  -76.292788055720

  Value of the MolecularEnergy:  -76.2927880557

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.193583e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.193583e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2ozapt2v1006311ppgssc2vt1gs.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                              CPU Wall
mpqc:                        1.08 1.05
  calc:                      0.87 0.84
    4. quart. tr.:           0.00 0.00
      bcast0 socc_sum:       0.00 0.00
    RS loop:                 0.37 0.34
      2. quart. tr.:         0.05 0.03
      3. quart. tr.:         0.01 0.01
      PQ loop:               0.30 0.28
      bzerofast trans_int1:  0.01 0.01
      bzerofast trans_int2:  0.00 0.01
      sum int:               0.00 0.00
    collect:                 0.01 0.00
    compute ecorr:           0.00 0.00
    vector:                  0.47 0.47
      density:               0.01 0.01
      evals:                 0.00 0.01
      extrap:                0.03 0.02
      fock:                  0.40 0.41
        accum:               0.00 0.00
        ao_gmat:             0.27 0.26
          start thread:      0.27 0.25
          stop thread:       0.00 0.01
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.05 0.06
        sum:                 0.00 0.00
        symm:                0.08 0.07
  input:                     0.21 0.20
    vector:                  0.04 0.04
      density:               0.00 0.00
      evals:                 0.01 0.00
      extrap:                0.01 0.01
      fock:                  0.01 0.02
        accum:               0.00 0.00
        ao_gmat:             0.01 0.01
          start thread:      0.01 0.00
          stop thread:       0.00 0.00
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.00 0.01
        sum:                 0.00 0.00
        symm:                0.00 0.01

  End Time: Sat Apr  6 14:15:58 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v1006311ppgssc2vt1gs.qci0000644001335200001440000000141510250460753025643 0ustar  cljanssuserstest_basis:
6-311++G**
method:
zapt2v1
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0500
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
gramschmidt
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v1006311ppgssc2vt1sym.in0000644001335200001440000000332210250460753025673 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = zapt
    algorithm = v1
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      orthog_method = symmetric
      lindep_tol = 0.0500
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v1006311ppgssc2vt1sym.out0000644001335200001440000002377410250460753026111 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:15:58 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        WARNING: 13 basis functions ignored in symmetric orthogonalization.
        Using symmetric orthogonalization.
        n(SO):            17     2    11     6
        Maximum orthogonalization residual = 6.20016
        Minimum orthogonalization residual = 0.375606
        The number of electrons in the projected density = 9.90103

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2ozapt2v1006311ppgssc2vt1sym
    restart_file  = orthog_h2ozapt2v1006311ppgssc2vt1sym.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v1)
  nproc = 1
  Memory available per node:      32000000 Bytes
  Total memory used per node:     232100 Bytes
  Memory required for one pass:   232100 Bytes
  Minimum memory required:        85220 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
     1      0     36      16       5       5       0     31     0     0  

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                150627 integrals
  iter     1 energy =  -75.5025948311 delta = 7.08586e-02
                150927 integrals
  iter     2 energy =  -75.7092599097 delta = 1.68839e-02
                150911 integrals
  iter     3 energy =  -75.7233661931 delta = 4.23066e-03
                150928 integrals
  iter     4 energy =  -75.7246454531 delta = 1.10644e-03
                150917 integrals
  iter     5 energy =  -75.7247784511 delta = 4.94885e-04
                150928 integrals
  iter     6 energy =  -75.7247823789 delta = 4.83441e-05
                150896 integrals
  iter     7 energy =  -75.7247826645 delta = 2.05415e-05
                150852 integrals
  iter     8 energy =  -75.7247826936 delta = 7.62510e-06
                150928 integrals
  iter     9 energy =  -75.7247827034 delta = 9.14919e-07
                150911 integrals
  iter    10 energy =  -75.7247827034 delta = 1.05050e-07
                150928 integrals
  iter    11 energy =  -75.7247827034 delta = 3.91175e-08

  HOMO is     1  B2 =  -0.559438
  LUMO is     4  A1 =  -0.000000

  total scf energy =  -75.7247827034
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 18496
  Number of shell quartets for which AO integrals
  were computed: 18496
  ROHF energy [au]:                   -75.724782703372
  OPT1 energy [au]:                   -75.909156428151
  OPT2 second order correction [au]:   -0.184373724779
  OPT2 energy [au]:                   -75.909156428151
  ZAPT2 correlation energy [au]:       -0.184373724779
  ZAPT2 energy [au]:                  -75.909156428151

  Value of the MolecularEnergy:  -75.9091564282

  MBPT2:
    Function Parameters:
      value_accuracy    = 7.869135e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 7.869135e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2ozapt2v1006311ppgssc2vt1sym.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                              CPU Wall
mpqc:                        0.83 1.04
  calc:                      0.62 0.84
    4. quart. tr.:           0.00 0.00
      bcast0 socc_sum:       0.00 0.00
    RS loop:                 0.22 0.36
      2. quart. tr.:         0.01 0.03
      3. quart. tr.:         0.01 0.01
      PQ loop:               0.17 0.30
      bzerofast trans_int1:  0.01 0.01
      bzerofast trans_int2:  0.02 0.01
      sum int:               0.00 0.00
    collect:                 0.00 0.00
    compute ecorr:           0.00 0.00
    vector:                  0.38 0.44
      density:               0.00 0.00
      evals:                 0.01 0.01
      extrap:                0.05 0.02
      fock:                  0.29 0.38
        accum:               0.00 0.00
        ao_gmat:             0.21 0.25
          start thread:      0.21 0.23
          stop thread:       0.00 0.02
        init pmax:           0.00 0.00
        local data:          0.01 0.00
        setup:               0.02 0.05
        sum:                 0.00 0.00
        symm:                0.04 0.06
  input:                     0.20 0.20
    vector:                  0.03 0.04
      density:               0.00 0.00
      evals:                 0.00 0.00
      extrap:                0.01 0.01
      fock:                  0.02 0.02
        accum:               0.00 0.00
        ao_gmat:             0.00 0.01
          start thread:      0.00 0.00
          stop thread:       0.00 0.00
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.00 0.01
        sum:                 0.00 0.00
        symm:                0.02 0.01

  End Time: Sat Apr  6 14:15:59 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v1006311ppgssc2vt1sym.qci0000644001335200001440000000141310250460753026040 0ustar  cljanssuserstest_basis:
6-311++G**
method:
zapt2v1
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0500
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
symmetric
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v2006311ppgssc2vt0can.in0000644001335200001440000000332210250460753025624 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = zapt
    algorithm = v2
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      orthog_method = canonical
      lindep_tol = 0.0001
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v2006311ppgssc2vt0can.out0000644001335200001440000002345510250460753026036 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:15:59 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using canonical orthogonalization.
        n(SO):            17     2    11     6
        Maximum orthogonalization residual = 6.20016
        Minimum orthogonalization residual = 0.00374859
        The number of electrons in the projected density = 9.99429

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2ozapt2v2006311ppgssc2vt0can
    restart_file  = orthog_h2ozapt2v2006311ppgssc2vt0can.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v2)
  Distribution of basis functions between nodes:
     36
   nproc  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      36       16       5       5      0      31     0     0  
  Memory available per node:      32000000 Bytes
  Total memory used per node:     187020 Bytes
  Memory required for one pass:   187020 Bytes
  Minimum memory required:        67948 Bytes
  Batch size:                     5
  npass = 1 rest = 0

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                150928 integrals
  iter     1 energy =  -75.7439939135 delta = 8.44091e-02
                150928 integrals
  iter     2 energy =  -76.0353464934 delta = 2.76627e-02
                150928 integrals
  iter     3 energy =  -76.0499225462 delta = 6.20417e-03
                150928 integrals
  iter     4 energy =  -76.0521056651 delta = 2.07850e-03
                150928 integrals
  iter     5 energy =  -76.0525719318 delta = 9.07125e-04
                150928 integrals
  iter     6 energy =  -76.0526768733 delta = 6.42400e-04
                150928 integrals
  iter     7 energy =  -76.0526778700 delta = 4.64136e-05
                150928 integrals
  iter     8 energy =  -76.0526780059 delta = 1.97524e-05
                150928 integrals
  iter     9 energy =  -76.0526780125 delta = 3.92090e-06
                150928 integrals
  iter    10 energy =  -76.0526780126 delta = 6.85857e-07
                150928 integrals
  iter    11 energy =  -76.0526780126 delta = 1.14806e-07
                150928 integrals
  iter    12 energy =  -76.0526780126 delta = 7.00417e-08

  HOMO is     1  B2 =  -0.508797
  LUMO is     4  A1 =   0.043753

  total scf energy =  -76.0526780126
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 36992
  Number of shell quartets for which AO integrals
  were computed: 34816
  ROHF energy [au]:                   -76.052678012647
  OPT1 energy [au]:                   -76.293109218100
  OPT2 second order correction [au]:   -0.240431205453
  OPT2 energy [au]:                   -76.293109218100
  ZAPT2 correlation energy [au]:       -0.240431205453
  ZAPT2 energy [au]:                  -76.293109218100

  Value of the MolecularEnergy:  -76.2931092181

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.438638e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.438638e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2ozapt2v2006311ppgssc2vt0can.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                              CPU Wall
mpqc:                        1.70 1.74
  calc:                      1.49 1.54
    4. quart. tr.:           0.01 0.00
    RS loop:                 1.03 1.03
      2. quart. tr.:         0.09 0.06
      3. quart. tr.:         0.00 0.01
      PQ loop:               0.94 0.94
        1. quart. tr.:       0.14 0.14
        erep:                0.69 0.69
      bzerofast trans_int1:  0.00 0.01
      bzerofast trans_int2:  0.00 0.00
    compute ecorr:           0.00 0.00
    global sum trans_int4:   0.00 0.00
    vector:                  0.44 0.48
      density:               0.00 0.01
      evals:                 0.00 0.01
      extrap:                0.02 0.02
      fock:                  0.39 0.42
        accum:               0.00 0.00
        ao_gmat:             0.23 0.28
          start thread:      0.23 0.25
          stop thread:       0.00 0.02
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.06 0.06
        sum:                 0.00 0.00
        symm:                0.09 0.07
  input:                     0.20 0.20
    vector:                  0.04 0.04
      density:               0.00 0.00
      evals:                 0.00 0.00
      extrap:                0.00 0.01
      fock:                  0.04 0.02
        accum:               0.00 0.00
        ao_gmat:             0.00 0.01
          start thread:      0.00 0.00
          stop thread:       0.00 0.00
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.02 0.01
        sum:                 0.00 0.00
        symm:                0.02 0.01

  End Time: Sat Apr  6 14:16:01 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v2006311ppgssc2vt0can.qci0000644001335200001440000000141310250460753025771 0ustar  cljanssuserstest_basis:
6-311++G**
method:
zapt2v2
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0001
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
canonical
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v2006311ppgssc2vt0gs.in0000644001335200001440000000332410250460753025476 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = zapt
    algorithm = v2
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      orthog_method = gramschmidt
      lindep_tol = 0.0001
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v2006311ppgssc2vt0gs.out0000644001335200001440000002344610250460753025706 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:16:01 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using Gram-Schmidt orthogonalization.
        n(SO):            17     2    11     6
        Maximum orthogonalization residual = 1
        Minimum orthogonalization residual = 0.0120185
        The number of electrons in the projected density = 9.99429

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2ozapt2v2006311ppgssc2vt0gs
    restart_file  = orthog_h2ozapt2v2006311ppgssc2vt0gs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v2)
  Distribution of basis functions between nodes:
     36
   nproc  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      36       16       5       5      0      31     0     0  
  Memory available per node:      32000000 Bytes
  Total memory used per node:     187020 Bytes
  Memory required for one pass:   187020 Bytes
  Minimum memory required:        67948 Bytes
  Batch size:                     5
  npass = 1 rest = 0

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                150708 integrals
  iter     1 energy =  -75.7439938461 delta = 8.44091e-02
                150928 integrals
  iter     2 energy =  -76.0353465108 delta = 2.76627e-02
                150928 integrals
  iter     3 energy =  -76.0499225443 delta = 6.20420e-03
                150928 integrals
  iter     4 energy =  -76.0521056660 delta = 2.07851e-03
                150928 integrals
  iter     5 energy =  -76.0525719334 delta = 9.07128e-04
                150927 integrals
  iter     6 energy =  -76.0526768735 delta = 6.42393e-04
                150928 integrals
  iter     7 energy =  -76.0526778700 delta = 4.64144e-05
                150928 integrals
  iter     8 energy =  -76.0526780059 delta = 1.97525e-05
                150928 integrals
  iter     9 energy =  -76.0526780125 delta = 3.92088e-06
                150928 integrals
  iter    10 energy =  -76.0526780126 delta = 6.85873e-07
                150928 integrals
  iter    11 energy =  -76.0526780126 delta = 1.14805e-07
                150928 integrals
  iter    12 energy =  -76.0526780126 delta = 7.00417e-08

  HOMO is     1  B2 =  -0.508797
  LUMO is     4  A1 =   0.043753

  total scf energy =  -76.0526780126
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 36992
  Number of shell quartets for which AO integrals
  were computed: 34816
  ROHF energy [au]:                   -76.052678012647
  OPT1 energy [au]:                   -76.293109218100
  OPT2 second order correction [au]:   -0.240431205453
  OPT2 energy [au]:                   -76.293109218100
  ZAPT2 correlation energy [au]:       -0.240431205453
  ZAPT2 energy [au]:                  -76.293109218100

  Value of the MolecularEnergy:  -76.2931092181

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.438663e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.438663e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2ozapt2v2006311ppgssc2vt0gs.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                              CPU Wall
mpqc:                        1.68 1.73
  calc:                      1.46 1.53
    4. quart. tr.:           0.00 0.00
    RS loop:                 1.03 1.03
      2. quart. tr.:         0.06 0.06
      3. quart. tr.:         0.01 0.01
      PQ loop:               0.95 0.94
        1. quart. tr.:       0.14 0.14
        erep:                0.68 0.69
      bzerofast trans_int1:  0.01 0.01
      bzerofast trans_int2:  0.00 0.00
    compute ecorr:           0.00 0.00
    global sum trans_int4:   0.00 0.00
    vector:                  0.42 0.47
      density:               0.01 0.01
      evals:                 0.00 0.01
      extrap:                0.03 0.02
      fock:                  0.33 0.41
        accum:               0.00 0.00
        ao_gmat:             0.23 0.27
          start thread:      0.23 0.25
          stop thread:       0.00 0.01
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.05 0.06
        sum:                 0.00 0.00
        symm:                0.05 0.07
  input:                     0.21 0.20
    vector:                  0.05 0.04
      density:               0.00 0.00
      evals:                 0.01 0.00
      extrap:                0.01 0.01
      fock:                  0.02 0.02
        accum:               0.00 0.00
        ao_gmat:             0.00 0.01
          start thread:      0.00 0.00
          stop thread:       0.00 0.00
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.01 0.01
        sum:                 0.00 0.00
        symm:                0.00 0.01

  End Time: Sat Apr  6 14:16:03 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v2006311ppgssc2vt0gs.qci0000644001335200001440000000141510250460753025643 0ustar  cljanssuserstest_basis:
6-311++G**
method:
zapt2v2
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0001
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
gramschmidt
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v2006311ppgssc2vt0sym.in0000644001335200001440000000332210250460753025673 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = zapt
    algorithm = v2
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      orthog_method = symmetric
      lindep_tol = 0.0001
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v2006311ppgssc2vt0sym.out0000644001335200001440000002345510250460753026105 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:16:03 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            17     2    11     6
        Maximum orthogonalization residual = 6.20016
        Minimum orthogonalization residual = 0.00374859
        The number of electrons in the projected density = 9.99429

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2ozapt2v2006311ppgssc2vt0sym
    restart_file  = orthog_h2ozapt2v2006311ppgssc2vt0sym.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v2)
  Distribution of basis functions between nodes:
     36
   nproc  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      36       16       5       5      0      31     0     0  
  Memory available per node:      32000000 Bytes
  Total memory used per node:     187020 Bytes
  Memory required for one pass:   187020 Bytes
  Minimum memory required:        67948 Bytes
  Batch size:                     5
  npass = 1 rest = 0

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                150928 integrals
  iter     1 energy =  -75.7439939135 delta = 8.44091e-02
                150928 integrals
  iter     2 energy =  -76.0353464934 delta = 2.76627e-02
                150928 integrals
  iter     3 energy =  -76.0499225462 delta = 6.20417e-03
                150928 integrals
  iter     4 energy =  -76.0521056651 delta = 2.07850e-03
                150928 integrals
  iter     5 energy =  -76.0525719318 delta = 9.07125e-04
                150928 integrals
  iter     6 energy =  -76.0526768733 delta = 6.42400e-04
                150928 integrals
  iter     7 energy =  -76.0526778700 delta = 4.64136e-05
                150928 integrals
  iter     8 energy =  -76.0526780059 delta = 1.97524e-05
                150928 integrals
  iter     9 energy =  -76.0526780125 delta = 3.92090e-06
                150928 integrals
  iter    10 energy =  -76.0526780126 delta = 6.85857e-07
                150928 integrals
  iter    11 energy =  -76.0526780126 delta = 1.14806e-07
                150928 integrals
  iter    12 energy =  -76.0526780126 delta = 7.00417e-08

  HOMO is     1  B2 =  -0.508797
  LUMO is     4  A1 =   0.043753

  total scf energy =  -76.0526780126
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 36992
  Number of shell quartets for which AO integrals
  were computed: 34816
  ROHF energy [au]:                   -76.052678012647
  OPT1 energy [au]:                   -76.293109218100
  OPT2 second order correction [au]:   -0.240431205453
  OPT2 energy [au]:                   -76.293109218100
  ZAPT2 correlation energy [au]:       -0.240431205453
  ZAPT2 energy [au]:                  -76.293109218100

  Value of the MolecularEnergy:  -76.2931092181

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.438636e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.438636e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2ozapt2v2006311ppgssc2vt0sym.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                              CPU Wall
mpqc:                        1.73 1.72
  calc:                      1.53 1.52
    4. quart. tr.:           0.00 0.00
    RS loop:                 1.02 1.02
      2. quart. tr.:         0.02 0.06
      3. quart. tr.:         0.01 0.01
      PQ loop:               0.98 0.93
        1. quart. tr.:       0.12 0.14
        erep:                0.77 0.68
      bzerofast trans_int1:  0.00 0.00
      bzerofast trans_int2:  0.00 0.00
    compute ecorr:           0.01 0.00
    global sum trans_int4:   0.00 0.00
    vector:                  0.48 0.47
      density:               0.00 0.01
      evals:                 0.02 0.01
      extrap:                0.03 0.02
      fock:                  0.41 0.41
        accum:               0.00 0.00
        ao_gmat:             0.28 0.27
          start thread:      0.28 0.25
          stop thread:       0.00 0.01
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.06 0.06
        sum:                 0.00 0.00
        symm:                0.07 0.07
  input:                     0.20 0.20
    vector:                  0.05 0.04
      density:               0.00 0.00
      evals:                 0.00 0.00
      extrap:                0.00 0.01
      fock:                  0.03 0.02
        accum:               0.00 0.00
        ao_gmat:             0.01 0.01
          start thread:      0.00 0.00
          stop thread:       0.00 0.00
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.00 0.01
        sum:                 0.00 0.00
        symm:                0.02 0.01

  End Time: Sat Apr  6 14:16:05 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v2006311ppgssc2vt0sym.qci0000644001335200001440000000141310250460753026040 0ustar  cljanssuserstest_basis:
6-311++G**
method:
zapt2v2
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0001
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
symmetric
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v2006311ppgssc2vt1can.in0000644001335200001440000000332210250460753025625 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = zapt
    algorithm = v2
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      orthog_method = canonical
      lindep_tol = 0.0500
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v2006311ppgssc2vt1can.out0000644001335200001440000002345610250460753026040 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:16:05 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using canonical orthogonalization.
        n(SO):            17     2    11     6
        n(orthog SO):     10     2     6     5
        WARNING: 13 basis functions discarded.
        Maximum orthogonalization residual = 6.20016
        Minimum orthogonalization residual = 0.375606
        The number of electrons in the projected density = 9.90103

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2ozapt2v2006311ppgssc2vt1can
    restart_file  = orthog_h2ozapt2v2006311ppgssc2vt1can.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v2)
  Distribution of basis functions between nodes:
     36
   nproc  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      36       16       5       5      0      18     0     0  
  Memory available per node:      32000000 Bytes
  Total memory used per node:     120044 Bytes
  Memory required for one pass:   120044 Bytes
  Minimum memory required:        38828 Bytes
  Batch size:                     5
  npass = 1 rest = 0

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                150627 integrals
  iter     1 energy =  -75.5025948311 delta = 7.08586e-02
                150927 integrals
  iter     2 energy =  -75.7092599097 delta = 1.68839e-02
                150911 integrals
  iter     3 energy =  -75.7233661931 delta = 4.23066e-03
                150928 integrals
  iter     4 energy =  -75.7246454531 delta = 1.10644e-03
                150917 integrals
  iter     5 energy =  -75.7247784511 delta = 4.94885e-04
                150928 integrals
  iter     6 energy =  -75.7247823789 delta = 4.83441e-05
                150896 integrals
  iter     7 energy =  -75.7247826645 delta = 2.05415e-05
                150852 integrals
  iter     8 energy =  -75.7247826936 delta = 7.62510e-06
                150928 integrals
  iter     9 energy =  -75.7247827034 delta = 9.14919e-07
                150911 integrals
  iter    10 energy =  -75.7247827034 delta = 1.05050e-07
                150928 integrals
  iter    11 energy =  -75.7247827034 delta = 3.91175e-08

  HOMO is     1  B2 =  -0.559438
  LUMO is     4  A1 =   0.131263

  total scf energy =  -75.7247827034
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 36992
  Number of shell quartets for which AO integrals
  were computed: 34816
  ROHF energy [au]:                   -75.724782703372
  OPT1 energy [au]:                   -75.909156428151
  OPT2 second order correction [au]:   -0.184373724779
  OPT2 energy [au]:                   -75.909156428151
  ZAPT2 correlation energy [au]:       -0.184373724779
  ZAPT2 energy [au]:                  -75.909156428151

  Value of the MolecularEnergy:  -75.9091564282

  MBPT2:
    Function Parameters:
      value_accuracy    = 7.869135e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 7.869135e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2ozapt2v2006311ppgssc2vt1can.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                              CPU Wall
mpqc:                        1.66 1.66
  calc:                      1.45 1.45
    4. quart. tr.:           0.00 0.00
    RS loop:                 1.00 0.99
      2. quart. tr.:         0.03 0.04
      3. quart. tr.:         0.02 0.01
      PQ loop:               0.94 0.93
        1. quart. tr.:       0.12 0.14
        erep:                0.68 0.69
      bzerofast trans_int1:  0.01 0.01
      bzerofast trans_int2:  0.00 0.00
    compute ecorr:           0.00 0.00
    global sum trans_int4:   0.00 0.00
    vector:                  0.44 0.44
      density:               0.00 0.00
      evals:                 0.00 0.01
      extrap:                0.01 0.02
      fock:                  0.40 0.38
        accum:               0.00 0.00
        ao_gmat:             0.23 0.25
          start thread:      0.23 0.23
          stop thread:       0.00 0.01
        init pmax:           0.00 0.00
        local data:          0.01 0.00
        setup:               0.07 0.05
        sum:                 0.00 0.00
        symm:                0.08 0.07
  input:                     0.20 0.20
    vector:                  0.04 0.04
      density:               0.00 0.00
      evals:                 0.01 0.00
      extrap:                0.00 0.01
      fock:                  0.03 0.02
        accum:               0.00 0.00
        ao_gmat:             0.00 0.01
          start thread:      0.00 0.00
          stop thread:       0.00 0.00
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.01 0.01
        sum:                 0.00 0.00
        symm:                0.02 0.01

  End Time: Sat Apr  6 14:16:06 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v2006311ppgssc2vt1can.qci0000644001335200001440000000141310250460753025772 0ustar  cljanssuserstest_basis:
6-311++G**
method:
zapt2v2
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0500
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
canonical
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v2006311ppgssc2vt1gs.in0000644001335200001440000000332410250460753025477 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = zapt
    algorithm = v2
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      orthog_method = gramschmidt
      lindep_tol = 0.0500
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v2006311ppgssc2vt1gs.out0000644001335200001440000002360310250460753025702 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:16:06 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using Gram-Schmidt orthogonalization.
        n(SO):            17     2    11     6
        n(orthog SO):     16     2     9     6
        WARNING: 3 basis functions discarded.
        Maximum orthogonalization residual = 1
        Minimum orthogonalization residual = 0.0964867
        The number of electrons in the projected density = 9.99345

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2ozapt2v2006311ppgssc2vt1gs
    restart_file  = orthog_h2ozapt2v2006311ppgssc2vt1gs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v2)
  Distribution of basis functions between nodes:
     36
   nproc  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      36       16       5       5      0      28     0     0  
  Memory available per node:      32000000 Bytes
  Total memory used per node:     171084 Bytes
  Memory required for one pass:   171084 Bytes
  Minimum memory required:        60748 Bytes
  Batch size:                     5
  npass = 1 rest = 0

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                147326 integrals
  iter     1 energy =  -75.7427383609 delta = 8.45371e-02
                150822 integrals
  iter     2 energy =  -76.0352621803 delta = 2.69078e-02
                150820 integrals
  iter     3 energy =  -76.0498703198 delta = 6.41265e-03
                150822 integrals
  iter     4 energy =  -76.0520184558 delta = 2.05220e-03
                150764 integrals
  iter     5 energy =  -76.0524787797 delta = 9.44177e-04
                150792 integrals
  iter     6 energy =  -76.0525845083 delta = 6.60451e-04
                150822 integrals
  iter     7 energy =  -76.0525853919 delta = 4.00333e-05
                150734 integrals
  iter     8 energy =  -76.0525855155 delta = 1.69510e-05
                150822 integrals
  iter     9 energy =  -76.0525855217 delta = 3.89405e-06
                150745 integrals
  iter    10 energy =  -76.0525855218 delta = 7.61642e-07
                150822 integrals
  iter    11 energy =  -76.0525855218 delta = 1.13287e-07
                150801 integrals
  iter    12 energy =  -76.0525855218 delta = 7.52282e-08

  HOMO is     1  B2 =  -0.508519
  LUMO is     4  A1 =   0.043806

  total scf energy =  -76.0525855218
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 36992
  Number of shell quartets for which AO integrals
  were computed: 34816
  ROHF energy [au]:                   -76.052585521819
  OPT1 energy [au]:                   -76.292788055720
  OPT2 second order correction [au]:   -0.240202533901
  OPT2 energy [au]:                   -76.292788055720
  ZAPT2 correlation energy [au]:       -0.240202533901
  ZAPT2 energy [au]:                  -76.292788055720

  Value of the MolecularEnergy:  -76.2927880557

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.193583e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.193583e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2ozapt2v2006311ppgssc2vt1gs.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                              CPU Wall
mpqc:                        1.68 1.72
  calc:                      1.47 1.51
    4. quart. tr.:           0.01 0.00
    RS loop:                 1.01 1.02
      2. quart. tr.:         0.04 0.05
      3. quart. tr.:         0.01 0.01
      PQ loop:               0.95 0.94
        1. quart. tr.:       0.16 0.14
        erep:                0.72 0.68
      bzerofast trans_int1:  0.00 0.00
      bzerofast trans_int2:  0.00 0.00
    compute ecorr:           0.00 0.00
    global sum trans_int4:   0.00 0.00
    vector:                  0.43 0.47
      density:               0.02 0.01
      evals:                 0.01 0.01
      extrap:                0.03 0.02
      fock:                  0.35 0.40
        accum:               0.00 0.00
        ao_gmat:             0.24 0.26
          start thread:      0.24 0.25
          stop thread:       0.00 0.01
        init pmax:           0.00 0.00
        local data:          0.01 0.00
        setup:               0.04 0.06
        sum:                 0.00 0.00
        symm:                0.06 0.07
  input:                     0.21 0.20
    vector:                  0.05 0.04
      density:               0.01 0.00
      evals:                 0.01 0.00
      extrap:                0.01 0.01
      fock:                  0.01 0.02
        accum:               0.00 0.00
        ao_gmat:             0.00 0.01
          start thread:      0.00 0.00
          stop thread:       0.00 0.00
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.01 0.01
        sum:                 0.00 0.00
        symm:                0.00 0.01

  End Time: Sat Apr  6 14:16:08 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v2006311ppgssc2vt1gs.qci0000644001335200001440000000141510250460753025644 0ustar  cljanssuserstest_basis:
6-311++G**
method:
zapt2v2
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0500
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
gramschmidt
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v2006311ppgssc2vt1sym.in0000644001335200001440000000332210250460753025674 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = zapt
    algorithm = v2
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      orthog_method = symmetric
      lindep_tol = 0.0500
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v2006311ppgssc2vt1sym.out0000644001335200001440000002406210250460753026101 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:16:08 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        WARNING: 13 basis functions ignored in symmetric orthogonalization.
        Using symmetric orthogonalization.
        n(SO):            17     2    11     6
        Maximum orthogonalization residual = 6.20016
        Minimum orthogonalization residual = 0.375606
        The number of electrons in the projected density = 9.90103

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2ozapt2v2006311ppgssc2vt1sym
    restart_file  = orthog_h2ozapt2v2006311ppgssc2vt1sym.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v2)
  Distribution of basis functions between nodes:
     36
   nproc  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      36       16       5       5      0      31     0     0  
  Memory available per node:      32000000 Bytes
  Total memory used per node:     187020 Bytes
  Memory required for one pass:   187020 Bytes
  Minimum memory required:        67948 Bytes
  Batch size:                     5
  npass = 1 rest = 0

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                150627 integrals
  iter     1 energy =  -75.5025948311 delta = 7.08586e-02
                150927 integrals
  iter     2 energy =  -75.7092599097 delta = 1.68839e-02
                150911 integrals
  iter     3 energy =  -75.7233661931 delta = 4.23066e-03
                150928 integrals
  iter     4 energy =  -75.7246454531 delta = 1.10644e-03
                150917 integrals
  iter     5 energy =  -75.7247784511 delta = 4.94885e-04
                150928 integrals
  iter     6 energy =  -75.7247823789 delta = 4.83441e-05
                150896 integrals
  iter     7 energy =  -75.7247826645 delta = 2.05415e-05
                150852 integrals
  iter     8 energy =  -75.7247826936 delta = 7.62510e-06
                150928 integrals
  iter     9 energy =  -75.7247827034 delta = 9.14919e-07
                150911 integrals
  iter    10 energy =  -75.7247827034 delta = 1.05050e-07
                150928 integrals
  iter    11 energy =  -75.7247827034 delta = 3.91175e-08

  HOMO is     1  B2 =  -0.559438
  LUMO is     4  A1 =  -0.000000

  total scf energy =  -75.7247827034
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 36992
  Number of shell quartets for which AO integrals
  were computed: 34816
  ROHF energy [au]:                   -75.724782703372
  OPT1 energy [au]:                   -75.909156428151
  OPT2 second order correction [au]:   -0.184373724779
  OPT2 energy [au]:                   -75.909156428151
  ZAPT2 correlation energy [au]:       -0.184373724779
  ZAPT2 energy [au]:                  -75.909156428151

  Value of the MolecularEnergy:  -75.9091564282

  MBPT2:
    Function Parameters:
      value_accuracy    = 7.869135e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 7.869135e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2ozapt2v2006311ppgssc2vt1sym.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                              CPU Wall
mpqc:                        1.68 1.69
  calc:                      1.48 1.49
    4. quart. tr.:           0.01 0.00
    RS loop:                 1.01 1.02
      2. quart. tr.:         0.02 0.06
      3. quart. tr.:         0.03 0.01
      PQ loop:               0.93 0.94
        1. quart. tr.:       0.14 0.14
        erep:                0.67 0.68
      bzerofast trans_int1:  0.02 0.01
      bzerofast trans_int2:  0.00 0.00
    compute ecorr:           0.00 0.00
    global sum trans_int4:   0.00 0.00
    vector:                  0.44 0.44
      density:               0.00 0.00
      evals:                 0.02 0.01
      extrap:                0.02 0.02
      fock:                  0.37 0.38
        accum:               0.00 0.00
        ao_gmat:             0.25 0.25
          start thread:      0.25 0.23
          stop thread:       0.00 0.02
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.05 0.05
        sum:                 0.00 0.00
        symm:                0.07 0.06
  input:                     0.20 0.20
    vector:                  0.03 0.04
      density:               0.00 0.00
      evals:                 0.00 0.00
      extrap:                0.02 0.01
      fock:                  0.01 0.02
        accum:               0.00 0.00
        ao_gmat:             0.00 0.01
          start thread:      0.00 0.00
          stop thread:       0.00 0.00
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.00 0.01
        sum:                 0.00 0.00
        symm:                0.01 0.01

  End Time: Sat Apr  6 14:16:10 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v2006311ppgssc2vt1sym.qci0000644001335200001440000000141310250460753026041 0ustar  cljanssuserstest_basis:
6-311++G**
method:
zapt2v2
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0500
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
symmetric
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v2lb006311ppgssc2vt0can.in0000644001335200001440000000332410250460753026144 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = zapt
    algorithm = v2lb
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      orthog_method = canonical
      lindep_tol = 0.0001
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v2lb006311ppgssc2vt0can.out0000644001335200001440000002341310250460753026346 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:16:10 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using canonical orthogonalization.
        n(SO):            17     2    11     6
        Maximum orthogonalization residual = 6.20016
        Minimum orthogonalization residual = 0.00374859
        The number of electrons in the projected density = 9.99429

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2ozapt2v2lb006311ppgssc2vt0can
    restart_file  = orthog_h2ozapt2v2lb006311ppgssc2vt0can.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2v2lb)
  nproc = 1
  Distribution of basis functions between nodes:
     36
  New distribution of basis functions between nodes:
     36
  Computed batchsize: 5
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      0     36       16       5       5      0      31     0     0  
  Using 32000000 bytes of memory
  Memory allocated: 32000000
  Memory used     : 197452.000000

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                150928 integrals
  iter     1 energy =  -75.7439939135 delta = 8.44091e-02
                150928 integrals
  iter     2 energy =  -76.0353464934 delta = 2.76627e-02
                150928 integrals
  iter     3 energy =  -76.0499225462 delta = 6.20417e-03
                150928 integrals
  iter     4 energy =  -76.0521056651 delta = 2.07850e-03
                150928 integrals
  iter     5 energy =  -76.0525719318 delta = 9.07125e-04
                150928 integrals
  iter     6 energy =  -76.0526768733 delta = 6.42400e-04
                150928 integrals
  iter     7 energy =  -76.0526778700 delta = 4.64136e-05
                150928 integrals
  iter     8 energy =  -76.0526780059 delta = 1.97524e-05
                150928 integrals
  iter     9 energy =  -76.0526780125 delta = 3.92090e-06
                150928 integrals
  iter    10 energy =  -76.0526780126 delta = 6.85857e-07
                150928 integrals
  iter    11 energy =  -76.0526780126 delta = 1.14806e-07
                150928 integrals
  iter    12 energy =  -76.0526780126 delta = 7.00417e-08

  HOMO is     1  B2 =  -0.508797
  LUMO is     4  A1 =   0.043753

  total scf energy =  -76.0526780126
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 36992
  Number of shell quartets for which AO integrals
  were computed: 34816
  ROHF energy [au]:                   -76.052678012647
  OPT1 energy [au]:                   -76.293109218100
  OPT2 second order correction [au]:   -0.240431205453
  OPT2 energy [au]:                   -76.293109218100
  ZAPT2 correlation energy [au]:       -0.240431205453
  ZAPT2 energy [au]:                  -76.293109218100

  Value of the MolecularEnergy:  -76.2931092181

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.438638e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.438638e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2ozapt2v2lb006311ppgssc2vt0can.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                              CPU Wall
mpqc:                        1.85 1.87
  calc:                      1.65 1.66
    4. quart. tr.:           0.01 0.00
    RS loop:                 1.16 1.17
      2. quart. tr.:         0.07 0.06
      3. quart. tr.:         0.03 0.01
      PQ loop:               1.05 1.08
        1. quart. tr.:       0.20 0.28
        erep:                0.75 0.69
      bzerofast trans_int1:  0.01 0.01
      bzerofast trans_int2:  0.00 0.00
    compute ecorr:           0.00 0.00
    global sum trans_int4:   0.00 0.00
    vector:                  0.46 0.47
      density:               0.01 0.01
      evals:                 0.03 0.01
      extrap:                0.02 0.02
      fock:                  0.38 0.40
        accum:               0.00 0.00
        ao_gmat:             0.28 0.26
          start thread:      0.27 0.25
          stop thread:       0.00 0.01
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.04 0.06
        sum:                 0.00 0.00
        symm:                0.05 0.07
  input:                     0.20 0.20
    vector:                  0.03 0.04
      density:               0.01 0.00
      evals:                 0.00 0.00
      extrap:                0.00 0.01
      fock:                  0.02 0.02
        accum:               0.00 0.00
        ao_gmat:             0.00 0.01
          start thread:      0.00 0.00
          stop thread:       0.00 0.00
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.02 0.01
        sum:                 0.00 0.00
        symm:                0.00 0.01

  End Time: Sat Apr  6 14:16:12 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v2lb006311ppgssc2vt0can.qci0000644001335200001440000000141510250460753026311 0ustar  cljanssuserstest_basis:
6-311++G**
method:
zapt2v2lb
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0001
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
canonical
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v2lb006311ppgssc2vt0gs.in0000644001335200001440000000332610250460753026016 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = zapt
    algorithm = v2lb
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      orthog_method = gramschmidt
      lindep_tol = 0.0001
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v2lb006311ppgssc2vt0gs.out0000644001335200001440000002340410250460753026216 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:16:12 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using Gram-Schmidt orthogonalization.
        n(SO):            17     2    11     6
        Maximum orthogonalization residual = 1
        Minimum orthogonalization residual = 0.0120185
        The number of electrons in the projected density = 9.99429

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2ozapt2v2lb006311ppgssc2vt0gs
    restart_file  = orthog_h2ozapt2v2lb006311ppgssc2vt0gs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2v2lb)
  nproc = 1
  Distribution of basis functions between nodes:
     36
  New distribution of basis functions between nodes:
     36
  Computed batchsize: 5
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      0     36       16       5       5      0      31     0     0  
  Using 32000000 bytes of memory
  Memory allocated: 32000000
  Memory used     : 197452.000000

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                150708 integrals
  iter     1 energy =  -75.7439938461 delta = 8.44091e-02
                150928 integrals
  iter     2 energy =  -76.0353465108 delta = 2.76627e-02
                150928 integrals
  iter     3 energy =  -76.0499225443 delta = 6.20420e-03
                150928 integrals
  iter     4 energy =  -76.0521056660 delta = 2.07851e-03
                150928 integrals
  iter     5 energy =  -76.0525719334 delta = 9.07128e-04
                150927 integrals
  iter     6 energy =  -76.0526768735 delta = 6.42393e-04
                150928 integrals
  iter     7 energy =  -76.0526778700 delta = 4.64144e-05
                150928 integrals
  iter     8 energy =  -76.0526780059 delta = 1.97525e-05
                150928 integrals
  iter     9 energy =  -76.0526780125 delta = 3.92088e-06
                150928 integrals
  iter    10 energy =  -76.0526780126 delta = 6.85873e-07
                150928 integrals
  iter    11 energy =  -76.0526780126 delta = 1.14805e-07
                150928 integrals
  iter    12 energy =  -76.0526780126 delta = 7.00417e-08

  HOMO is     1  B2 =  -0.508797
  LUMO is     4  A1 =   0.043753

  total scf energy =  -76.0526780126
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 36992
  Number of shell quartets for which AO integrals
  were computed: 34816
  ROHF energy [au]:                   -76.052678012647
  OPT1 energy [au]:                   -76.293109218100
  OPT2 second order correction [au]:   -0.240431205453
  OPT2 energy [au]:                   -76.293109218100
  ZAPT2 correlation energy [au]:       -0.240431205453
  ZAPT2 energy [au]:                  -76.293109218100

  Value of the MolecularEnergy:  -76.2931092181

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.438663e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.438663e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2ozapt2v2lb006311ppgssc2vt0gs.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                              CPU Wall
mpqc:                        1.79 1.86
  calc:                      1.58 1.65
    4. quart. tr.:           0.01 0.00
    RS loop:                 1.15 1.16
      2. quart. tr.:         0.02 0.06
      3. quart. tr.:         0.01 0.01
      PQ loop:               1.10 1.07
        1. quart. tr.:       0.29 0.28
        erep:                0.70 0.68
      bzerofast trans_int1:  0.00 0.01
      bzerofast trans_int2:  0.00 0.00
    compute ecorr:           0.00 0.00
    global sum trans_int4:   0.00 0.00
    vector:                  0.40 0.47
      density:               0.01 0.01
      evals:                 0.01 0.01
      extrap:                0.04 0.02
      fock:                  0.30 0.41
        accum:               0.00 0.00
        ao_gmat:             0.22 0.27
          start thread:      0.22 0.25
          stop thread:       0.00 0.02
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.03 0.06
        sum:                 0.00 0.00
        symm:                0.04 0.07
  input:                     0.21 0.20
    vector:                  0.05 0.04
      density:               0.01 0.00
      evals:                 0.01 0.00
      extrap:                0.01 0.01
      fock:                  0.01 0.02
        accum:               0.00 0.00
        ao_gmat:             0.01 0.01
          start thread:      0.01 0.00
          stop thread:       0.00 0.00
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.00 0.01
        sum:                 0.00 0.00
        symm:                0.00 0.01

  End Time: Sat Apr  6 14:16:14 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v2lb006311ppgssc2vt0gs.qci0000644001335200001440000000141710250460753026163 0ustar  cljanssuserstest_basis:
6-311++G**
method:
zapt2v2lb
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0001
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
gramschmidt
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v2lb006311ppgssc2vt0sym.in0000644001335200001440000000332410250460754026214 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = zapt
    algorithm = v2lb
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      orthog_method = symmetric
      lindep_tol = 0.0001
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v2lb006311ppgssc2vt0sym.out0000644001335200001440000002341310250460754026416 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:16:14 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            17     2    11     6
        Maximum orthogonalization residual = 6.20016
        Minimum orthogonalization residual = 0.00374859
        The number of electrons in the projected density = 9.99429

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2ozapt2v2lb006311ppgssc2vt0sym
    restart_file  = orthog_h2ozapt2v2lb006311ppgssc2vt0sym.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2v2lb)
  nproc = 1
  Distribution of basis functions between nodes:
     36
  New distribution of basis functions between nodes:
     36
  Computed batchsize: 5
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      0     36       16       5       5      0      31     0     0  
  Using 32000000 bytes of memory
  Memory allocated: 32000000
  Memory used     : 197452.000000

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                150928 integrals
  iter     1 energy =  -75.7439939135 delta = 8.44091e-02
                150928 integrals
  iter     2 energy =  -76.0353464934 delta = 2.76627e-02
                150928 integrals
  iter     3 energy =  -76.0499225462 delta = 6.20417e-03
                150928 integrals
  iter     4 energy =  -76.0521056651 delta = 2.07850e-03
                150928 integrals
  iter     5 energy =  -76.0525719318 delta = 9.07125e-04
                150928 integrals
  iter     6 energy =  -76.0526768733 delta = 6.42400e-04
                150928 integrals
  iter     7 energy =  -76.0526778700 delta = 4.64136e-05
                150928 integrals
  iter     8 energy =  -76.0526780059 delta = 1.97524e-05
                150928 integrals
  iter     9 energy =  -76.0526780125 delta = 3.92090e-06
                150928 integrals
  iter    10 energy =  -76.0526780126 delta = 6.85857e-07
                150928 integrals
  iter    11 energy =  -76.0526780126 delta = 1.14806e-07
                150928 integrals
  iter    12 energy =  -76.0526780126 delta = 7.00417e-08

  HOMO is     1  B2 =  -0.508797
  LUMO is     4  A1 =   0.043753

  total scf energy =  -76.0526780126
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 36992
  Number of shell quartets for which AO integrals
  were computed: 34816
  ROHF energy [au]:                   -76.052678012647
  OPT1 energy [au]:                   -76.293109218100
  OPT2 second order correction [au]:   -0.240431205453
  OPT2 energy [au]:                   -76.293109218100
  ZAPT2 correlation energy [au]:       -0.240431205453
  ZAPT2 energy [au]:                  -76.293109218100

  Value of the MolecularEnergy:  -76.2931092181

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.438636e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.438636e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2ozapt2v2lb006311ppgssc2vt0sym.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                              CPU Wall
mpqc:                        1.88 1.86
  calc:                      1.67 1.66
    4. quart. tr.:           0.00 0.00
    RS loop:                 1.16 1.16
      2. quart. tr.:         0.06 0.06
      3. quart. tr.:         0.02 0.01
      PQ loop:               1.06 1.08
        1. quart. tr.:       0.17 0.27
        erep:                0.74 0.69
      bzerofast trans_int1:  0.00 0.01
      bzerofast trans_int2:  0.00 0.00
    compute ecorr:           0.00 0.00
    global sum trans_int4:   0.00 0.00
    vector:                  0.49 0.47
      density:               0.00 0.01
      evals:                 0.02 0.01
      extrap:                0.00 0.02
      fock:                  0.45 0.41
        accum:               0.00 0.00
        ao_gmat:             0.28 0.27
          start thread:      0.26 0.25
          stop thread:       0.00 0.01
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.08 0.06
        sum:                 0.00 0.00
        symm:                0.08 0.07
  input:                     0.20 0.20
    vector:                  0.03 0.04
      density:               0.00 0.00
      evals:                 0.00 0.00
      extrap:                0.00 0.01
      fock:                  0.03 0.02
        accum:               0.00 0.00
        ao_gmat:             0.01 0.01
          start thread:      0.01 0.00
          stop thread:       0.00 0.00
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.00 0.01
        sum:                 0.00 0.00
        symm:                0.02 0.01

  End Time: Sat Apr  6 14:16:15 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v2lb006311ppgssc2vt0sym.qci0000644001335200001440000000141510250460754026361 0ustar  cljanssuserstest_basis:
6-311++G**
method:
zapt2v2lb
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0001
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
symmetric
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v2lb006311ppgssc2vt1can.in0000644001335200001440000000332410250460754026146 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = zapt
    algorithm = v2lb
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      orthog_method = canonical
      lindep_tol = 0.0500
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v2lb006311ppgssc2vt1can.out0000644001335200001440000002341410250460754026351 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:16:15 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using canonical orthogonalization.
        n(SO):            17     2    11     6
        n(orthog SO):     10     2     6     5
        WARNING: 13 basis functions discarded.
        Maximum orthogonalization residual = 6.20016
        Minimum orthogonalization residual = 0.375606
        The number of electrons in the projected density = 9.90103

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2ozapt2v2lb006311ppgssc2vt1can
    restart_file  = orthog_h2ozapt2v2lb006311ppgssc2vt1can.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2v2lb)
  nproc = 1
  Distribution of basis functions between nodes:
     36
  New distribution of basis functions between nodes:
     36
  Computed batchsize: 5
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      0     36       16       5       5      0      18     0     0  
  Using 32000000 bytes of memory
  Memory allocated: 32000000
  Memory used     : 126732.000000

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                150627 integrals
  iter     1 energy =  -75.5025948311 delta = 7.08586e-02
                150927 integrals
  iter     2 energy =  -75.7092599097 delta = 1.68839e-02
                150911 integrals
  iter     3 energy =  -75.7233661931 delta = 4.23066e-03
                150928 integrals
  iter     4 energy =  -75.7246454531 delta = 1.10644e-03
                150917 integrals
  iter     5 energy =  -75.7247784511 delta = 4.94885e-04
                150928 integrals
  iter     6 energy =  -75.7247823789 delta = 4.83441e-05
                150896 integrals
  iter     7 energy =  -75.7247826645 delta = 2.05415e-05
                150852 integrals
  iter     8 energy =  -75.7247826936 delta = 7.62510e-06
                150928 integrals
  iter     9 energy =  -75.7247827034 delta = 9.14919e-07
                150911 integrals
  iter    10 energy =  -75.7247827034 delta = 1.05050e-07
                150928 integrals
  iter    11 energy =  -75.7247827034 delta = 3.91175e-08

  HOMO is     1  B2 =  -0.559438
  LUMO is     4  A1 =   0.131263

  total scf energy =  -75.7247827034
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 36992
  Number of shell quartets for which AO integrals
  were computed: 34816
  ROHF energy [au]:                   -75.724782703372
  OPT1 energy [au]:                   -75.909156428151
  OPT2 second order correction [au]:   -0.184373724779
  OPT2 energy [au]:                   -75.909156428151
  ZAPT2 correlation energy [au]:       -0.184373724779
  ZAPT2 energy [au]:                  -75.909156428151

  Value of the MolecularEnergy:  -75.9091564282

  MBPT2:
    Function Parameters:
      value_accuracy    = 7.869135e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 7.869135e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2ozapt2v2lb006311ppgssc2vt1can.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                              CPU Wall
mpqc:                        1.81 1.81
  calc:                      1.61 1.60
    4. quart. tr.:           0.00 0.00
    RS loop:                 1.14 1.14
      2. quart. tr.:         0.03 0.04
      3. quart. tr.:         0.00 0.01
      PQ loop:               1.11 1.08
        1. quart. tr.:       0.30 0.28
        erep:                0.74 0.69
      bzerofast trans_int1:  0.00 0.01
      bzerofast trans_int2:  0.00 0.00
    compute ecorr:           0.00 0.00
    global sum trans_int4:   0.00 0.00
    vector:                  0.45 0.44
      density:               0.01 0.00
      evals:                 0.01 0.01
      extrap:                0.02 0.02
      fock:                  0.39 0.39
        accum:               0.00 0.00
        ao_gmat:             0.26 0.26
          start thread:      0.25 0.24
          stop thread:       0.00 0.01
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.07 0.05
        sum:                 0.00 0.00
        symm:                0.05 0.07
  input:                     0.20 0.20
    vector:                  0.05 0.04
      density:               0.00 0.00
      evals:                 0.00 0.00
      extrap:                0.01 0.01
      fock:                  0.02 0.02
        accum:               0.00 0.00
        ao_gmat:             0.00 0.01
          start thread:      0.00 0.00
          stop thread:       0.00 0.00
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.00 0.01
        sum:                 0.00 0.00
        symm:                0.02 0.01

  End Time: Sat Apr  6 14:16:17 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v2lb006311ppgssc2vt1can.qci0000644001335200001440000000141510250460754026313 0ustar  cljanssuserstest_basis:
6-311++G**
method:
zapt2v2lb
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0500
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
canonical
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v2lb006311ppgssc2vt1gs.in0000644001335200001440000000332610250460754026020 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = zapt
    algorithm = v2lb
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      orthog_method = gramschmidt
      lindep_tol = 0.0500
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v2lb006311ppgssc2vt1gs.out0000644001335200001440000002354110250460754026222 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:16:17 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using Gram-Schmidt orthogonalization.
        n(SO):            17     2    11     6
        n(orthog SO):     16     2     9     6
        WARNING: 3 basis functions discarded.
        Maximum orthogonalization residual = 1
        Minimum orthogonalization residual = 0.0964867
        The number of electrons in the projected density = 9.99345

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2ozapt2v2lb006311ppgssc2vt1gs
    restart_file  = orthog_h2ozapt2v2lb006311ppgssc2vt1gs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2v2lb)
  nproc = 1
  Distribution of basis functions between nodes:
     36
  New distribution of basis functions between nodes:
     36
  Computed batchsize: 5
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      0     36       16       5       5      0      28     0     0  
  Using 32000000 bytes of memory
  Memory allocated: 32000000
  Memory used     : 180652.000000

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                147326 integrals
  iter     1 energy =  -75.7427383609 delta = 8.45371e-02
                150822 integrals
  iter     2 energy =  -76.0352621803 delta = 2.69078e-02
                150820 integrals
  iter     3 energy =  -76.0498703198 delta = 6.41265e-03
                150822 integrals
  iter     4 energy =  -76.0520184558 delta = 2.05220e-03
                150764 integrals
  iter     5 energy =  -76.0524787797 delta = 9.44177e-04
                150792 integrals
  iter     6 energy =  -76.0525845083 delta = 6.60451e-04
                150822 integrals
  iter     7 energy =  -76.0525853919 delta = 4.00333e-05
                150734 integrals
  iter     8 energy =  -76.0525855155 delta = 1.69510e-05
                150822 integrals
  iter     9 energy =  -76.0525855217 delta = 3.89405e-06
                150745 integrals
  iter    10 energy =  -76.0525855218 delta = 7.61642e-07
                150822 integrals
  iter    11 energy =  -76.0525855218 delta = 1.13287e-07
                150801 integrals
  iter    12 energy =  -76.0525855218 delta = 7.52282e-08

  HOMO is     1  B2 =  -0.508519
  LUMO is     4  A1 =   0.043806

  total scf energy =  -76.0525855218
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 36992
  Number of shell quartets for which AO integrals
  were computed: 34816
  ROHF energy [au]:                   -76.052585521819
  OPT1 energy [au]:                   -76.292788055720
  OPT2 second order correction [au]:   -0.240202533901
  OPT2 energy [au]:                   -76.292788055720
  ZAPT2 correlation energy [au]:       -0.240202533901
  ZAPT2 energy [au]:                  -76.292788055720

  Value of the MolecularEnergy:  -76.2927880557

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.193583e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.193583e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2ozapt2v2lb006311ppgssc2vt1gs.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                              CPU Wall
mpqc:                        1.83 1.85
  calc:                      1.64 1.64
    4. quart. tr.:           0.01 0.00
    RS loop:                 1.14 1.15
      2. quart. tr.:         0.05 0.05
      3. quart. tr.:         0.01 0.01
      PQ loop:               1.07 1.07
        1. quart. tr.:       0.32 0.27
        erep:                0.64 0.69
      bzerofast trans_int1:  0.00 0.00
      bzerofast trans_int2:  0.01 0.00
    compute ecorr:           0.00 0.00
    global sum trans_int4:   0.00 0.00
    vector:                  0.47 0.47
      density:               0.01 0.01
      evals:                 0.01 0.01
      extrap:                0.03 0.02
      fock:                  0.40 0.40
        accum:               0.00 0.00
        ao_gmat:             0.25 0.26
          start thread:      0.25 0.25
          stop thread:       0.00 0.01
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.08 0.06
        sum:                 0.00 0.00
        symm:                0.07 0.07
  input:                     0.19 0.20
    vector:                  0.02 0.04
      density:               0.00 0.00
      evals:                 0.00 0.00
      extrap:                0.00 0.01
      fock:                  0.02 0.02
        accum:               0.00 0.00
        ao_gmat:             0.00 0.01
          start thread:      0.00 0.00
          stop thread:       0.00 0.00
        init pmax:           0.00 0.00
        local data:          0.01 0.00
        setup:               0.01 0.01
        sum:                 0.00 0.00
        symm:                0.00 0.01

  End Time: Sat Apr  6 14:16:19 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v2lb006311ppgssc2vt1gs.qci0000644001335200001440000000141710250460754026165 0ustar  cljanssuserstest_basis:
6-311++G**
method:
zapt2v2lb
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0500
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
gramschmidt
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v2lb006311ppgssc2vt1sym.in0000644001335200001440000000332410250460754026215 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: orthogonalization set series
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.370000000000 ]
     H     [     0.780000000000     0.000000000000    -0.180000000000 ]
     H     [    -0.780000000000     0.000000000000    -0.180000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311++G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = zapt
    algorithm = v2lb
    nfzc = 0
    nfzv = 0
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      orthog_method = symmetric
      lindep_tol = 0.0500
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v2lb006311ppgssc2vt1sym.out0000644001335200001440000002402010250460754026412 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:16:19 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        WARNING: 13 basis functions ignored in symmetric orthogonalization.
        Using symmetric orthogonalization.
        n(SO):            17     2    11     6
        Maximum orthogonalization residual = 6.20016
        Minimum orthogonalization residual = 0.375606
        The number of electrons in the projected density = 9.90103

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = orthog_h2ozapt2v2lb006311ppgssc2vt1sym
    restart_file  = orthog_h2ozapt2v2lb006311ppgssc2vt1sym.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2v2lb)
  nproc = 1
  Distribution of basis functions between nodes:
     36
  New distribution of basis functions between nodes:
     36
  Computed batchsize: 5
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      0     36       16       5       5      0      31     0     0  
  Using 32000000 bytes of memory
  Memory allocated: 32000000
  Memory used     : 197452.000000

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                150627 integrals
  iter     1 energy =  -75.5025948311 delta = 7.08586e-02
                150927 integrals
  iter     2 energy =  -75.7092599097 delta = 1.68839e-02
                150911 integrals
  iter     3 energy =  -75.7233661931 delta = 4.23066e-03
                150928 integrals
  iter     4 energy =  -75.7246454531 delta = 1.10644e-03
                150917 integrals
  iter     5 energy =  -75.7247784511 delta = 4.94885e-04
                150928 integrals
  iter     6 energy =  -75.7247823789 delta = 4.83441e-05
                150896 integrals
  iter     7 energy =  -75.7247826645 delta = 2.05415e-05
                150852 integrals
  iter     8 energy =  -75.7247826936 delta = 7.62510e-06
                150928 integrals
  iter     9 energy =  -75.7247827034 delta = 9.14919e-07
                150911 integrals
  iter    10 energy =  -75.7247827034 delta = 1.05050e-07
                150928 integrals
  iter    11 energy =  -75.7247827034 delta = 3.91175e-08

  HOMO is     1  B2 =  -0.559438
  LUMO is     4  A1 =  -0.000000

  total scf energy =  -75.7247827034
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 36992
  Number of shell quartets for which AO integrals
  were computed: 34816
  ROHF energy [au]:                   -75.724782703372
  OPT1 energy [au]:                   -75.909156428151
  OPT2 second order correction [au]:   -0.184373724779
  OPT2 energy [au]:                   -75.909156428151
  ZAPT2 correlation energy [au]:       -0.184373724779
  ZAPT2 energy [au]:                  -75.909156428151

  Value of the MolecularEnergy:  -75.9091564282

  MBPT2:
    Function Parameters:
      value_accuracy    = 7.869135e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 7.869135e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2ozapt2v2lb006311ppgssc2vt1sym.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                              CPU Wall
mpqc:                        1.83 1.83
  calc:                      1.63 1.62
    4. quart. tr.:           0.00 0.00
    RS loop:                 1.15 1.16
      2. quart. tr.:         0.04 0.06
      3. quart. tr.:         0.02 0.01
      PQ loop:               1.06 1.07
        1. quart. tr.:       0.26 0.27
        erep:                0.72 0.69
      bzerofast trans_int1:  0.01 0.01
      bzerofast trans_int2:  0.00 0.00
    compute ecorr:           0.01 0.00
    global sum trans_int4:   0.00 0.00
    vector:                  0.45 0.44
      density:               0.01 0.00
      evals:                 0.00 0.01
      extrap:                0.00 0.02
      fock:                  0.42 0.38
        accum:               0.00 0.00
        ao_gmat:             0.25 0.25
          start thread:      0.25 0.23
          stop thread:       0.00 0.01
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.07 0.05
        sum:                 0.00 0.00
        symm:                0.10 0.06
  input:                     0.20 0.20
    vector:                  0.03 0.04
      density:               0.01 0.00
      evals:                 0.00 0.00
      extrap:                0.00 0.01
      fock:                  0.02 0.02
        accum:               0.00 0.00
        ao_gmat:             0.00 0.01
          start thread:      0.00 0.00
          stop thread:       0.00 0.00
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.02 0.01
        sum:                 0.00 0.00
        symm:                0.00 0.01

  End Time: Sat Apr  6 14:16:21 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/orthog_h2ozapt2v2lb006311ppgssc2vt1sym.qci0000644001335200001440000000141510250460754026362 0ustar  cljanssuserstest_basis:
6-311++G**
method:
zapt2v2lb
test_lindep_tol:
0.0001 0.0500
followed:

lindep_tol:
0.0500
fzv:
0
fixed:

test_method:
scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
test_molecule_multiplicity:
1   3
frequencies:
no
test_molecule_symmetry:
c2v c2v
label:
orthogonalization set series
gradient:
no
test_gradient:
yes yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

fzc:
0
h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

test_molecule:
h2o ch2
grid:
default
test_orthog_method:
gramschmidt canonical symmetric
orthog_method:
symmetric
basis:
6-311++G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_c2h2mp222sto3gc1.in0000644001335200001440000000330110250460754023101 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 1
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
     C     [     0.000000000000     0.000000000000     0.580000000000 ]
     C     [     0.000000000000     0.000000000000    -0.580000000000 ]
     H     [     0.000000000000     0.000000000000    -1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 2
    nfzv = 2
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_c2h2mp222sto3gc1.out0000644001335200001440000003327710250460754023321 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:16:21 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 7 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  docc = [ 7 ]
  nbasis = 12
  Using symmetric orthogonalization.
  n(SO):            12
  Maximum orthogonalization residual = 2.07122
  Minimum orthogonalization residual = 0.115954

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = symm1_c2h2mp222sto3gc1
    restart_file  = symm1_c2h2mp222sto3gc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    3872 Bytes
  Total memory used per node:     64512 Bytes
  Memory required for one pass:   64512 Bytes
  Minimum memory required:        19584 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     12       6        4  
   nocc   nvir   nfzc   nfzv
    7      5      2      2   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 52090 bytes
  integral cache = 31946662 bytes
  Using symmetric orthogonalization.
  n(SO):            12
  Maximum orthogonalization residual = 2.07122
  Minimum orthogonalization residual = 0.115954
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      Starting from core Hamiltonian guess

      nuclear repulsion energy =   25.3653876497

                      4411 integrals
      iter     1 energy =  -75.7984057530 delta = 4.47931e-01
                      4491 integrals
      iter     2 energy =  -75.8545168491 delta = 5.31831e-02
                      4407 integrals
      iter     3 energy =  -75.8559621390 delta = 1.02579e-02
                      4501 integrals
      iter     4 energy =  -75.8559903503 delta = 1.56451e-03
                      4502 integrals
      iter     5 energy =  -75.8559904608 delta = 9.04929e-05
                      4503 integrals
      iter     6 energy =  -75.8559904689 delta = 3.78682e-06

      HOMO is     7   A =  -0.366169
      LUMO is     8   A =   0.414674

      total scf energy =  -75.8559904689

  nuclear repulsion energy =   25.3653876497

                  4411 integrals
  iter     1 energy =  -75.8560168042 delta = 4.46668e-01
                  4503 integrals
  iter     2 energy =  -75.8559904673 delta = 6.14643e-06
                  4462 integrals
  iter     3 energy =  -75.8559904683 delta = 2.78569e-06
                  4407 integrals
  iter     4 energy =  -75.8559904681 delta = 1.17537e-06
                  4503 integrals
  iter     5 energy =  -75.8559904688 delta = 5.91778e-07
                  4489 integrals
  iter     6 energy =  -75.8559904689 delta = 1.60219e-06

  HOMO is     7   A =  -0.366169
  LUMO is     8   A =   0.414674

  total scf energy =  -75.8559904689
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.

  WARNING: MBPT2: gap between frozen and active virtual orbitals is 0.157979 au


  Memory used for integral intermediates: 155294 Bytes
  Memory used for integral storage:       15893969 Bytes
  Size of global distributed array:       40320 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 10.0% complete
    working on shell pair (  1   1), 20.0% complete
    working on shell pair (  2   1), 30.0% complete
    working on shell pair (  3   0), 40.0% complete
    working on shell pair (  3   2), 50.0% complete
    working on shell pair (  4   0), 60.0% complete
    working on shell pair (  4   2), 70.0% complete
    working on shell pair (  4   4), 80.0% complete
    working on shell pair (  5   1), 90.0% complete
    working on shell pair (  5   3), 100.0% complete
    working on shell pair (  5   5), 110.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 10.0% complete
    working on shell pair (  1   1), 20.0% complete
    working on shell pair (  2   1), 30.0% complete
    working on shell pair (  3   0), 40.0% complete
    working on shell pair (  3   2), 50.0% complete
    working on shell pair (  4   0), 60.0% complete
    working on shell pair (  4   2), 70.0% complete
    working on shell pair (  4   4), 80.0% complete
    working on shell pair (  5   1), 90.0% complete
    working on shell pair (  5   3), 100.0% complete
    working on shell pair (  5   5), 110.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.09944103  6   A  6   A ->  9   A  9   A (+-+-)
     2  -0.09944103  7   A  7   A ->  8   A  8   A (+-+-)
     3  -0.07823919  7   A  6   A ->  8   A  9   A (+-+-)
     4   0.07021733  7   A  6   A ->  9   A  8   A (++++)
     5  -0.03040342  6   A  3   A ->  9   A 10   A (+-+-)
     6  -0.03040342  7   A  3   A ->  8   A 10   A (+-+-)
     7  -0.02940460  4   A  4   A -> 10   A 10   A (+-+-)
     8  -0.02415790  5   A  5   A -> 10   A 10   A (+-+-)
     9  -0.01863093  4   A  4   A ->  8   A  8   A (+-+-)
    10  -0.01863093  4   A  4   A ->  9   A  9   A (+-+-)

  RHF energy [au]:                    -75.855990468861
  MP2 correlation energy [au]:         -0.091942607184
  MP2 energy [au]:                    -75.947933076045

  D1(MP2)                =   0.00242479
  S2 matrix 1-norm       =   0.00242479
  S2 matrix inf-norm     =   0.00242479
  S2 diagnostic          =   0.00076679

  Largest S2 values (unique determinants):
     1  -0.00242479  4   A -> 10   A
     2  -0.00000000  3   A -> 10   A
     3   0.00000000  5   A -> 10   A
     4   0.00000000  6   A ->  9   A
     5  -0.00000000  6   A ->  8   A
     6  -0.00000000  6   A -> 10   A
     7   0.00000000  7   A ->  8   A
     8   0.00000000  7   A -> 10   A
     9  -0.00000000  7   A ->  9   A
    10  -0.00000000  3   A ->  9   A

  D2(MP1) =   0.13806799

  CPHF: iter =  1 rms(P) = 0.0011150337 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0000504728 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000013785 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000625 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000000009 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   H   0.0000000000   0.0000000000   0.0065269890
       2   C   0.0000000000  -0.0000000000  -0.1363703056
       3   C  -0.0000000000   0.0000000000   0.1363703056
       4   H  -0.0000000000   0.0000000000  -0.0065269890

  Value of the MolecularEnergy:  -75.9479330760


  Gradient of the MolecularEnergy:
      1   -0.0983400787
      2   -0.0852861007

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.401691e-08 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: C2H2
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000     1.6500000000]
           2     C [    0.0000000000     0.0000000000     0.5800000000]
           3     C [    0.0000000000     0.0000000000    -0.5800000000]
           4     H [    0.0000000000     0.0000000000    -1.6500000000]
        }
      )
      Atomic Masses:
          1.00783   12.00000   12.00000    1.00783

      Bonds:
        STRE       s1     1.07000    1    2         H-C
        STRE       s2     1.16000    2    3         C-C
        STRE       s3     1.07000    3    4         C-H
      Bends:
        LINIP      b1     0.00000    1    2    3      H-C-C
        LINOP      b2     0.00000    1    2    3      H-C-C
        LINIP      b3     0.00000    2    3    4      C-C-H
        LINOP      b4     0.00000    2    3    4      C-C-H
      Torsions:
        STOR      st1    -0.00000    1    2    3    4   H-C-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 12
      nshell = 6
      nprim  = 18
      name = "STO-3G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.401691e-10 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: C2H2
        molecule: (
          symmetry = c1
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     H [    0.0000000000     0.0000000000     1.6500000000]
             2     C [    0.0000000000     0.0000000000     0.5800000000]
             3     C [    0.0000000000     0.0000000000    -0.5800000000]
             4     H [    0.0000000000     0.0000000000    -1.6500000000]
          }
        )
        Atomic Masses:
            1.00783   12.00000   12.00000    1.00783

      GaussianBasisSet:
        nbasis = 12
        nshell = 6
        nprim  = 18
        name = "STO-3G"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0.0000000000
        ndocc = 7
        docc = [ 7 ]


  The following keywords in "symm1_c2h2mp222sto3gc1.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                        CPU Wall
mpqc:                                  0.45 0.48
  calc:                                0.31 0.34
    mp2-mem:                           0.31 0.34
      Laj:                             0.02 0.02
        make_gmat for Laj:             0.01 0.02
          gmat:                        0.01 0.02
      Pab and Wab:                     0.00 0.00
      Pkj and Wkj:                     0.01 0.00
        make_gmat for Wkj:             0.00 0.00
          gmat:                        0.00 0.00
      cphf:                            0.00 0.01
        gmat:                          0.00 0.00
      hcore contrib.:                  0.01 0.01
      mp2 passes:                      0.07 0.08
        1. q.b.t.:                     0.00 0.00
        2. q.b.t.:                     0.00 0.00
        3. q.t.:                       0.00 0.00
        3.qbt+4.qbt+non-sep contrib.:  0.04 0.05
        4. q.t.:                       0.00 0.00
        Pab and Wab:                   0.00 0.00
        Pkj and Wkj:                   0.00 0.00
        Waj and Laj:                   0.00 0.00
        compute ecorr:                 0.00 0.00
        divide (ia|jb)'s:              0.00 0.00
        erep+1.qt+2.qt:                0.03 0.03
      overlap contrib.:                0.01 0.00
      sep 2PDM contrib.:               0.04 0.04
      vector:                          0.08 0.09
        density:                       0.00 0.00
        evals:                         0.01 0.00
        extrap:                        0.00 0.00
        fock:                          0.01 0.02
          accum:                       0.00 0.00
          ao_gmat:                     0.01 0.02
            start thread:              0.01 0.02
            stop thread:               0.00 0.00
          init pmax:                   0.00 0.00
          local data:                  0.00 0.00
          setup:                       0.00 0.00
          sum:                         0.00 0.00
          symm:                        0.00 0.00
        vector:                        0.05 0.05
          density:                     0.00 0.00
          evals:                       0.02 0.00
          extrap:                      0.00 0.00
          fock:                        0.01 0.02
            accum:                     0.00 0.00
            ao_gmat:                   0.01 0.02
              start thread:            0.01 0.02
              stop thread:             0.00 0.00
            init pmax:                 0.00 0.00
            local data:                0.00 0.00
            setup:                     0.00 0.00
            sum:                       0.00 0.00
            symm:                      0.00 0.00
  input:                               0.14 0.13

  End Time: Sat Apr  6 14:16:22 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_c2h2mp222sto3gc1.qci0000644001335200001440000000242110250460754023251 0ustar  cljanssuserstest_basis:
STO-3G
method:
mp2
followed:

fzv:
2
fixed:

test_method:
scf mp2
frequencies:
no
test_molecule_symmetry:
d2h  c2v  cs   c2   ci   c1                          d2h  c2v  cs   c2   ci   c1  

label:
symmetry test series 1
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
test_molecule_fzv:
2    2    2    2    2    2                        4    4    4    4    4    4

state:
1
optimize:
no
docc:
auto
fzc:
2
molecule:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

test_molecule:
c2h2 c2h2 c2h2 c2h2 c2h2 c2h2                        cub  cub  cub  cub  cub  cub

grid:
default
test_molecule_fzc:
2    2    2    2    2    2                        8    8    8    8    8    8

basis:
STO-3G
checkpoint:
no
restart:
no
cub:
  H   1.404   1.404   1.404
  H  -1.404  -1.404   1.404
  H   1.404  -1.404  -1.404
  H  -1.404   1.404  -1.404
  H  -1.404  -1.404  -1.404
  H   1.404   1.404  -1.404
  H  -1.404   1.404   1.404
  H   1.404  -1.404   1.404
  C   0.776   0.776   0.776
  C  -0.776  -0.776   0.776
  C   0.776  -0.776  -0.776
  C  -0.776   0.776  -0.776
  C  -0.776  -0.776  -0.776
  C   0.776   0.776  -0.776
  C  -0.776   0.776   0.776
  C   0.776  -0.776   0.776

symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_c2h2mp222sto3gc2.in0000644001335200001440000000330110250460754023102 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 1
% molecule specification
molecule: (
  symmetry = C2
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
     C     [     0.000000000000     0.000000000000     0.580000000000 ]
     C     [     0.000000000000     0.000000000000    -0.580000000000 ]
     H     [     0.000000000000     0.000000000000    -1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 2
    nfzv = 2
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_c2h2mp222sto3gc2.out0000644001335200001440000003334110250460754023312 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:16:22 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             8     4
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      docc = [ 5 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             8     4
  Maximum orthogonalization residual = 2.07122
  Minimum orthogonalization residual = 0.115954
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      nuclear repulsion energy =   25.3653876497

                      4411 integrals
      iter     1 energy =  -75.7984057530 delta = 4.47931e-01
                      4491 integrals
      iter     2 energy =  -75.8545168491 delta = 5.31831e-02
                      4407 integrals
      iter     3 energy =  -75.8559621390 delta = 1.02579e-02
                      4501 integrals
      iter     4 energy =  -75.8559903503 delta = 1.56451e-03
                      4502 integrals
      iter     5 energy =  -75.8559904608 delta = 9.04929e-05
                      4503 integrals
      iter     6 energy =  -75.8559904689 delta = 3.78682e-06

      HOMO is     2   B =  -0.366169
      LUMO is     3   B =   0.414674

      total scf energy =  -75.8559904689

  docc = [ 5 2 ]
  nbasis = 12

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = symm1_c2h2mp222sto3gc2
    restart_file  = symm1_c2h2mp222sto3gc2.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    3872 Bytes
  Total memory used per node:     64512 Bytes
  Memory required for one pass:   64512 Bytes
  Minimum memory required:        19584 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     12       6        4  
   nocc   nvir   nfzc   nfzv
    7      5      2      2   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 52090 bytes
  integral cache = 31946662 bytes
  nuclear repulsion energy =   25.3653876497

                  4411 integrals
  iter     1 energy =  -75.8560168042 delta = 4.46668e-01
                  4503 integrals
  iter     2 energy =  -75.8559904673 delta = 6.14643e-06
                  4462 integrals
  iter     3 energy =  -75.8559904683 delta = 2.78569e-06
                  4407 integrals
  iter     4 energy =  -75.8559904681 delta = 1.17537e-06
                  4503 integrals
  iter     5 energy =  -75.8559904688 delta = 5.91778e-07
                  4489 integrals
  iter     6 energy =  -75.8559904689 delta = 1.60219e-06

  HOMO is     2   B =  -0.366169
  LUMO is     3   B =   0.414674

  total scf energy =  -75.8559904689
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.

  WARNING: MBPT2: gap between frozen and active virtual orbitals is 0.157979 au


  Memory used for integral intermediates: 155294 Bytes
  Memory used for integral storage:       15893969 Bytes
  Size of global distributed array:       40320 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 10.0% complete
    working on shell pair (  1   1), 20.0% complete
    working on shell pair (  2   1), 30.0% complete
    working on shell pair (  3   0), 40.0% complete
    working on shell pair (  3   2), 50.0% complete
    working on shell pair (  4   0), 60.0% complete
    working on shell pair (  4   2), 70.0% complete
    working on shell pair (  4   4), 80.0% complete
    working on shell pair (  5   1), 90.0% complete
    working on shell pair (  5   3), 100.0% complete
    working on shell pair (  5   5), 110.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 10.0% complete
    working on shell pair (  1   1), 20.0% complete
    working on shell pair (  2   1), 30.0% complete
    working on shell pair (  3   0), 40.0% complete
    working on shell pair (  3   2), 50.0% complete
    working on shell pair (  4   0), 60.0% complete
    working on shell pair (  4   2), 70.0% complete
    working on shell pair (  4   4), 80.0% complete
    working on shell pair (  5   1), 90.0% complete
    working on shell pair (  5   3), 100.0% complete
    working on shell pair (  5   5), 110.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.10202008  2   B  2   B ->  3   B  3   B (+-+-)
     2  -0.10202008  1   B  1   B ->  4   B  4   B (+-+-)
     3  -0.08081825  2   B  1   B ->  3   B  4   B (+-+-)
     4   0.07021733  2   B  1   B ->  4   B  3   B (++++)
     5  -0.03084157  2   B  3   A ->  3   B  6   A (+-+-)
     6  -0.03084157  1   B  3   A ->  4   B  6   A (+-+-)
     7  -0.02940460  4   A  4   A ->  6   A  6   A (+-+-)
     8  -0.02415790  5   A  5   A ->  6   A  6   A (+-+-)
     9  -0.01863093  4   A  4   A ->  3   B  3   B (+-+-)
    10  -0.01863093  4   A  4   A ->  4   B  4   B (+-+-)

  RHF energy [au]:                    -75.855990468861
  MP2 correlation energy [au]:         -0.091942607184
  MP2 energy [au]:                    -75.947933076045

  D1(MP2)                =   0.00242479
  S2 matrix 1-norm       =   0.00242479
  S2 matrix inf-norm     =   0.00242479
  S2 diagnostic          =   0.00076679

  Largest S2 values (unique determinants):
     1  -0.00242479  4   A ->  6   A
     2   0.00000000  1   B ->  4   B
     3   0.00000000  2   B ->  3   B
     4  -0.00000000  3   A ->  6   A
     5   0.00000000  5   A ->  6   A
     6   0.00000000  3   A ->  3   B
     7   0.00000000  3   A ->  4   B
     8   0.00000000  4   A ->  3   B
     9   0.00000000  4   A ->  4   B
    10   0.00000000  5   A ->  3   B

  D2(MP1) =   0.13806799

  CPHF: iter =  1 rms(P) = 0.0011150337 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0000504728 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000013785 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000625 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000000009 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   H   0.0000000000   0.0000000000   0.0065269890
       2   C   0.0000000000   0.0000000000  -0.1363703056
       3   C   0.0000000000   0.0000000000   0.1363703056
       4   H   0.0000000000   0.0000000000  -0.0065269890

  Value of the MolecularEnergy:  -75.9479330760


  Gradient of the MolecularEnergy:
      1   -0.0983400787
      2   -0.0852861007

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.401670e-08 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: C2H2
      molecule: (
        symmetry = c2
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000     1.6500000000]
           2     C [    0.0000000000     0.0000000000     0.5800000000]
           3     C [    0.0000000000     0.0000000000    -0.5800000000]
           4     H [    0.0000000000     0.0000000000    -1.6500000000]
        }
      )
      Atomic Masses:
          1.00783   12.00000   12.00000    1.00783

      Bonds:
        STRE       s1     1.07000    1    2         H-C
        STRE       s2     1.16000    2    3         C-C
        STRE       s3     1.07000    3    4         C-H
      Bends:
        LINIP      b1     0.00000    1    2    3      H-C-C
        LINOP      b2     0.00000    1    2    3      H-C-C
        LINIP      b3     0.00000    2    3    4      C-C-H
        LINOP      b4     0.00000    2    3    4      C-C-H
      Torsions:
        STOR      st1    -0.00000    1    2    3    4   H-C-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 12
      nshell = 6
      nprim  = 18
      name = "STO-3G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.401670e-10 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: C2H2
        molecule: (
          symmetry = c2
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     H [    0.0000000000     0.0000000000     1.6500000000]
             2     C [    0.0000000000     0.0000000000     0.5800000000]
             3     C [    0.0000000000     0.0000000000    -0.5800000000]
             4     H [    0.0000000000     0.0000000000    -1.6500000000]
          }
        )
        Atomic Masses:
            1.00783   12.00000   12.00000    1.00783

      GaussianBasisSet:
        nbasis = 12
        nshell = 6
        nprim  = 18
        name = "STO-3G"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0.0000000000
        ndocc = 7
        docc = [ 5 2 ]


  The following keywords in "symm1_c2h2mp222sto3gc2.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                        CPU Wall
mpqc:                                  0.52 0.53
  calc:                                0.32 0.32
    mp2-mem:                           0.32 0.32
      Laj:                             0.02 0.02
        make_gmat for Laj:             0.02 0.02
          gmat:                        0.02 0.02
      Pab and Wab:                     0.00 0.00
      Pkj and Wkj:                     0.00 0.00
        make_gmat for Wkj:             0.00 0.00
          gmat:                        0.00 0.00
      cphf:                            0.02 0.02
        gmat:                          0.02 0.01
      hcore contrib.:                  0.01 0.01
      mp2 passes:                      0.09 0.08
        1. q.b.t.:                     0.00 0.00
        2. q.b.t.:                     0.00 0.00
        3. q.t.:                       0.00 0.00
        3.qbt+4.qbt+non-sep contrib.:  0.05 0.05
        4. q.t.:                       0.00 0.00
        Pab and Wab:                   0.00 0.00
        Pkj and Wkj:                   0.00 0.00
        Waj and Laj:                   0.00 0.00
        compute ecorr:                 0.00 0.00
        divide (ia|jb)'s:              0.00 0.00
        erep+1.qt+2.qt:                0.04 0.03
      overlap contrib.:                0.00 0.00
      sep 2PDM contrib.:               0.04 0.04
      vector:                          0.05 0.06
        density:                       0.00 0.00
        evals:                         0.00 0.00
        extrap:                        0.00 0.00
        fock:                          0.03 0.04
          accum:                       0.00 0.00
          ao_gmat:                     0.02 0.02
            start thread:              0.01 0.02
            stop thread:               0.00 0.00
          init pmax:                   0.00 0.00
          local data:                  0.00 0.00
          setup:                       0.01 0.01
          sum:                         0.00 0.00
          symm:                        0.00 0.01
  input:                               0.20 0.20
    vector:                            0.05 0.06
      density:                         0.01 0.00
      evals:                           0.00 0.00
      extrap:                          0.02 0.00
      fock:                            0.01 0.04
        accum:                         0.00 0.00
        ao_gmat:                       0.01 0.02
          start thread:                0.01 0.02
          stop thread:                 0.00 0.00
        init pmax:                     0.00 0.00
        local data:                    0.00 0.00
        setup:                         0.00 0.01
        sum:                           0.00 0.00
        symm:                          0.00 0.01

  End Time: Sat Apr  6 14:16:22 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_c2h2mp222sto3gc2.qci0000644001335200001440000000242110250460754023252 0ustar  cljanssuserstest_basis:
STO-3G
method:
mp2
followed:

fzv:
2
fixed:

test_method:
scf mp2
frequencies:
no
test_molecule_symmetry:
d2h  c2v  cs   c2   ci   c1                          d2h  c2v  cs   c2   ci   c1  

label:
symmetry test series 1
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
test_molecule_fzv:
2    2    2    2    2    2                        4    4    4    4    4    4

state:
1
optimize:
no
docc:
auto
fzc:
2
molecule:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

test_molecule:
c2h2 c2h2 c2h2 c2h2 c2h2 c2h2                        cub  cub  cub  cub  cub  cub

grid:
default
test_molecule_fzc:
2    2    2    2    2    2                        8    8    8    8    8    8

basis:
STO-3G
checkpoint:
no
restart:
no
cub:
  H   1.404   1.404   1.404
  H  -1.404  -1.404   1.404
  H   1.404  -1.404  -1.404
  H  -1.404   1.404  -1.404
  H  -1.404  -1.404  -1.404
  H   1.404   1.404  -1.404
  H  -1.404   1.404   1.404
  H   1.404  -1.404   1.404
  C   0.776   0.776   0.776
  C  -0.776  -0.776   0.776
  C   0.776  -0.776  -0.776
  C  -0.776   0.776  -0.776
  C  -0.776  -0.776  -0.776
  C   0.776   0.776  -0.776
  C  -0.776   0.776   0.776
  C   0.776  -0.776   0.776

symmetry:
c2
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_c2h2mp222sto3gc2v.in0000644001335200001440000000330210250460754023271 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
     C     [     0.000000000000     0.000000000000     0.580000000000 ]
     C     [     0.000000000000     0.000000000000    -0.580000000000 ]
     H     [     0.000000000000     0.000000000000    -1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 2
    nfzv = 2
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_c2h2mp222sto3gc2v.out0000644001335200001440000003317710250460754023507 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:16:22 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             8     0     2     2
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      docc = [ 5 0 1 1 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             8     0     2     2
  Maximum orthogonalization residual = 2.07122
  Minimum orthogonalization residual = 0.115954
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      nuclear repulsion energy =   25.3653876497

                      4411 integrals
      iter     1 energy =  -75.7984057530 delta = 4.47931e-01
                      4491 integrals
      iter     2 energy =  -75.8545168491 delta = 5.31831e-02
                      4407 integrals
      iter     3 energy =  -75.8559621390 delta = 1.02579e-02
                      4501 integrals
      iter     4 energy =  -75.8559903503 delta = 1.56451e-03
                      4502 integrals
      iter     5 energy =  -75.8559904608 delta = 9.04929e-05
                      4503 integrals
      iter     6 energy =  -75.8559904689 delta = 3.78682e-06

      HOMO is     1  B1 =  -0.366169
      LUMO is     2  B2 =   0.414674

      total scf energy =  -75.8559904689

  docc = [ 5 0 1 1 ]
  nbasis = 12

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = symm1_c2h2mp222sto3gc2v
    restart_file  = symm1_c2h2mp222sto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    3872 Bytes
  Total memory used per node:     64512 Bytes
  Memory required for one pass:   64512 Bytes
  Minimum memory required:        19584 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     12       6        4  
   nocc   nvir   nfzc   nfzv
    7      5      2      2   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 52090 bytes
  integral cache = 31946662 bytes
  nuclear repulsion energy =   25.3653876497

                  4411 integrals
  iter     1 energy =  -75.8560168042 delta = 4.46668e-01
                  4503 integrals
  iter     2 energy =  -75.8559904673 delta = 6.14643e-06
                  4462 integrals
  iter     3 energy =  -75.8559904683 delta = 2.78569e-06
                  4407 integrals
  iter     4 energy =  -75.8559904681 delta = 1.17537e-06
                  4503 integrals
  iter     5 energy =  -75.8559904688 delta = 5.91778e-07
                  4489 integrals
  iter     6 energy =  -75.8559904689 delta = 1.60219e-06

  HOMO is     1  B1 =  -0.366169
  LUMO is     2  B2 =   0.414674

  total scf energy =  -75.8559904689

  WARNING: MBPT2: gap between frozen and active virtual orbitals is 0.157979 au


  Memory used for integral intermediates: 155294 Bytes
  Memory used for integral storage:       15893969 Bytes
  Size of global distributed array:       40320 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 10.0% complete
    working on shell pair (  1   1), 20.0% complete
    working on shell pair (  2   1), 30.0% complete
    working on shell pair (  3   0), 40.0% complete
    working on shell pair (  3   2), 50.0% complete
    working on shell pair (  4   0), 60.0% complete
    working on shell pair (  4   2), 70.0% complete
    working on shell pair (  4   4), 80.0% complete
    working on shell pair (  5   1), 90.0% complete
    working on shell pair (  5   3), 100.0% complete
    working on shell pair (  5   5), 110.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 10.0% complete
    working on shell pair (  1   1), 20.0% complete
    working on shell pair (  2   1), 30.0% complete
    working on shell pair (  3   0), 40.0% complete
    working on shell pair (  3   2), 50.0% complete
    working on shell pair (  4   0), 60.0% complete
    working on shell pair (  4   2), 70.0% complete
    working on shell pair (  4   4), 80.0% complete
    working on shell pair (  5   1), 90.0% complete
    working on shell pair (  5   3), 100.0% complete
    working on shell pair (  5   5), 110.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.10202008  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     2  -0.10202008  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     3  -0.08081825  1  B2  1  B1 ->  2  B2  2  B1 (+-+-)
     4   0.07021733  1  B2  1  B1 ->  2  B1  2  B2 (++++)
     5  -0.03084157  1  B2  3  A1 ->  2  B2  6  A1 (+-+-)
     6  -0.03084157  1  B1  3  A1 ->  2  B1  6  A1 (+-+-)
     7  -0.02940460  4  A1  4  A1 ->  6  A1  6  A1 (+-+-)
     8  -0.02415790  5  A1  5  A1 ->  6  A1  6  A1 (+-+-)
     9  -0.01863093  4  A1  4  A1 ->  2  B2  2  B2 (+-+-)
    10  -0.01863093  4  A1  4  A1 ->  2  B1  2  B1 (+-+-)

  RHF energy [au]:                    -75.855990468861
  MP2 correlation energy [au]:         -0.091942607184
  MP2 energy [au]:                    -75.947933076045

  D1(MP2)                =   0.00242479
  S2 matrix 1-norm       =   0.00242479
  S2 matrix inf-norm     =   0.00242479
  S2 diagnostic          =   0.00076679

  Largest S2 values (unique determinants):
     1  -0.00242479  4  A1 ->  6  A1
     2   0.00000000  1  B2 ->  2  B2
     3   0.00000000  1  B1 ->  2  B1
     4  -0.00000000  3  A1 ->  6  A1
     5   0.00000000  5  A1 ->  6  A1
     6   0.00000000  3  A1 ->  2  B2
     7   0.00000000  3  A1 ->  2  B1
     8   0.00000000  4  A1 ->  2  B2
     9   0.00000000  4  A1 ->  2  B1
    10   0.00000000  5  A1 ->  2  B2

  D2(MP1) =   0.13806799

  CPHF: iter =  1 rms(P) = 0.0011150337 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0000504728 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000013785 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000625 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000000009 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   H   0.0000000000   0.0000000000   0.0065269890
       2   C   0.0000000000   0.0000000000  -0.1363703056
       3   C   0.0000000000   0.0000000000   0.1363703056
       4   H   0.0000000000   0.0000000000  -0.0065269890

  Value of the MolecularEnergy:  -75.9479330760


  Gradient of the MolecularEnergy:
      1   -0.0983400787
      2   -0.0852861007

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.401711e-08 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: C2H2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000     1.6500000000]
           2     C [    0.0000000000     0.0000000000     0.5800000000]
           3     C [    0.0000000000     0.0000000000    -0.5800000000]
           4     H [    0.0000000000     0.0000000000    -1.6500000000]
        }
      )
      Atomic Masses:
          1.00783   12.00000   12.00000    1.00783

      Bonds:
        STRE       s1     1.07000    1    2         H-C
        STRE       s2     1.16000    2    3         C-C
        STRE       s3     1.07000    3    4         C-H
      Bends:
        LINIP      b1     0.00000    1    2    3      H-C-C
        LINOP      b2     0.00000    1    2    3      H-C-C
        LINIP      b3     0.00000    2    3    4      C-C-H
        LINOP      b4     0.00000    2    3    4      C-C-H
      Torsions:
        STOR      st1    -0.00000    1    2    3    4   H-C-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 12
      nshell = 6
      nprim  = 18
      name = "STO-3G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.401711e-10 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: C2H2
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     H [    0.0000000000     0.0000000000     1.6500000000]
             2     C [    0.0000000000     0.0000000000     0.5800000000]
             3     C [    0.0000000000     0.0000000000    -0.5800000000]
             4     H [    0.0000000000     0.0000000000    -1.6500000000]
          }
        )
        Atomic Masses:
            1.00783   12.00000   12.00000    1.00783

      GaussianBasisSet:
        nbasis = 12
        nshell = 6
        nprim  = 18
        name = "STO-3G"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0.0000000000
        ndocc = 7
        docc = [ 5 0 1 1 ]


  The following keywords in "symm1_c2h2mp222sto3gc2v.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                        CPU Wall
mpqc:                                  0.58 0.58
  calc:                                0.36 0.35
    mp2-mem:                           0.36 0.35
      Laj:                             0.04 0.03
        make_gmat for Laj:             0.03 0.02
          gmat:                        0.03 0.02
      Pab and Wab:                     0.00 0.00
      Pkj and Wkj:                     0.00 0.01
        make_gmat for Wkj:             0.00 0.00
          gmat:                        0.00 0.00
      cphf:                            0.02 0.03
        gmat:                          0.00 0.02
      hcore contrib.:                  0.01 0.01
      mp2 passes:                      0.09 0.08
        1. q.b.t.:                     0.00 0.00
        2. q.b.t.:                     0.00 0.00
        3. q.t.:                       0.00 0.00
        3.qbt+4.qbt+non-sep contrib.:  0.05 0.05
        4. q.t.:                       0.00 0.00
        Pab and Wab:                   0.00 0.00
        Pkj and Wkj:                   0.00 0.00
        Waj and Laj:                   0.00 0.00
        compute ecorr:                 0.00 0.00
        divide (ia|jb)'s:              0.00 0.00
        erep+1.qt+2.qt:                0.03 0.03
      overlap contrib.:                0.01 0.00
      sep 2PDM contrib.:               0.04 0.04
      vector:                          0.08 0.07
        density:                       0.00 0.00
        evals:                         0.00 0.00
        extrap:                        0.00 0.01
        fock:                          0.06 0.05
          accum:                       0.00 0.00
          ao_gmat:                     0.02 0.02
            start thread:              0.02 0.02
            stop thread:               0.00 0.00
          init pmax:                   0.00 0.00
          local data:                  0.00 0.00
          setup:                       0.02 0.01
          sum:                         0.00 0.00
          symm:                        0.02 0.01
  input:                               0.22 0.22
    vector:                            0.07 0.07
      density:                         0.00 0.00
      evals:                           0.01 0.00
      extrap:                          0.00 0.01
      fock:                            0.04 0.05
        accum:                         0.00 0.00
        ao_gmat:                       0.02 0.02
          start thread:                0.02 0.02
          stop thread:                 0.00 0.00
        init pmax:                     0.00 0.00
        local data:                    0.00 0.00
        setup:                         0.02 0.01
        sum:                           0.00 0.00
        symm:                          0.00 0.01

  End Time: Sat Apr  6 14:16:23 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_c2h2mp222sto3gc2v.qci0000644001335200001440000000242210250460754023441 0ustar  cljanssuserstest_basis:
STO-3G
method:
mp2
followed:

fzv:
2
fixed:

test_method:
scf mp2
frequencies:
no
test_molecule_symmetry:
d2h  c2v  cs   c2   ci   c1                          d2h  c2v  cs   c2   ci   c1  

label:
symmetry test series 1
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
test_molecule_fzv:
2    2    2    2    2    2                        4    4    4    4    4    4

state:
1
optimize:
no
docc:
auto
fzc:
2
molecule:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

test_molecule:
c2h2 c2h2 c2h2 c2h2 c2h2 c2h2                        cub  cub  cub  cub  cub  cub

grid:
default
test_molecule_fzc:
2    2    2    2    2    2                        8    8    8    8    8    8

basis:
STO-3G
checkpoint:
no
restart:
no
cub:
  H   1.404   1.404   1.404
  H  -1.404  -1.404   1.404
  H   1.404  -1.404  -1.404
  H  -1.404   1.404  -1.404
  H  -1.404  -1.404  -1.404
  H   1.404   1.404  -1.404
  H  -1.404   1.404   1.404
  H   1.404  -1.404   1.404
  C   0.776   0.776   0.776
  C  -0.776  -0.776   0.776
  C   0.776  -0.776  -0.776
  C  -0.776   0.776  -0.776
  C  -0.776  -0.776  -0.776
  C   0.776   0.776  -0.776
  C  -0.776   0.776   0.776
  C   0.776  -0.776   0.776

symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_c2h2mp222sto3gci.in0000644001335200001440000000330110250460754023171 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 1
% molecule specification
molecule: (
  symmetry = CI
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
     C     [     0.000000000000     0.000000000000     0.580000000000 ]
     C     [     0.000000000000     0.000000000000    -0.580000000000 ]
     H     [     0.000000000000     0.000000000000    -1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 2
    nfzv = 2
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_c2h2mp222sto3gci.out0000644001335200001440000003355410250460754023407 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:16:23 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             6     6
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      docc = [ 3 4 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             6     6
  Maximum orthogonalization residual = 2.07122
  Minimum orthogonalization residual = 0.115954
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      nuclear repulsion energy =   25.3653876497

                      2503 integrals
      iter     1 energy =  -75.7984057530 delta = 4.66360e-01
                      2552 integrals
      iter     2 energy =  -75.8545168491 delta = 5.32176e-02
                      2501 integrals
      iter     3 energy =  -75.8559619467 delta = 1.03700e-02
                      2557 integrals
      iter     4 energy =  -75.8559903565 delta = 1.63522e-03
                      2558 integrals
      iter     5 energy =  -75.8559904608 delta = 9.35105e-05
                      2559 integrals
      iter     6 energy =  -75.8559904689 delta = 4.30256e-06

      HOMO is     4  Au =  -0.366169
      LUMO is     4  Ag =   0.414674

      total scf energy =  -75.8559904689

  docc = [ 3 4 ]
  nbasis = 12

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = symm1_c2h2mp222sto3gci
    restart_file  = symm1_c2h2mp222sto3gci.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    3872 Bytes
  Total memory used per node:     64512 Bytes
  Memory required for one pass:   64512 Bytes
  Minimum memory required:        19584 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     12       6        4  
   nocc   nvir   nfzc   nfzv
    7      5      2      2   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 52090 bytes
  integral cache = 31946662 bytes
  nuclear repulsion energy =   25.3653876497

                  2503 integrals
  iter     1 energy =  -75.8560168042 delta = 4.64969e-01
                  2559 integrals
  iter     2 energy =  -75.8559904673 delta = 6.66755e-06
                  2537 integrals
  iter     3 energy =  -75.8559904683 delta = 2.98805e-06
                  2501 integrals
  iter     4 energy =  -75.8559904681 delta = 1.28983e-06
                  2559 integrals
  iter     5 energy =  -75.8559904688 delta = 6.36805e-07
                  2551 integrals
  iter     6 energy =  -75.8559904689 delta = 1.76247e-06

  HOMO is     4  Au =  -0.366169
  LUMO is     4  Ag =   0.414674

  total scf energy =  -75.8559904689
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.

  WARNING: MBPT2: gap between frozen and active virtual orbitals is 0.157979 au


  Memory used for integral intermediates: 155294 Bytes
  Memory used for integral storage:       15893969 Bytes
  Size of global distributed array:       40320 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 10.0% complete
    working on shell pair (  1   1), 20.0% complete
    working on shell pair (  2   1), 30.0% complete
    working on shell pair (  3   0), 40.0% complete
    working on shell pair (  3   2), 50.0% complete
    working on shell pair (  4   0), 60.0% complete
    working on shell pair (  4   2), 70.0% complete
    working on shell pair (  4   4), 80.0% complete
    working on shell pair (  5   1), 90.0% complete
    working on shell pair (  5   3), 100.0% complete
    working on shell pair (  5   5), 110.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 10.0% complete
    working on shell pair (  1   1), 20.0% complete
    working on shell pair (  2   1), 30.0% complete
    working on shell pair (  3   0), 40.0% complete
    working on shell pair (  3   2), 50.0% complete
    working on shell pair (  4   0), 60.0% complete
    working on shell pair (  4   2), 70.0% complete
    working on shell pair (  4   4), 80.0% complete
    working on shell pair (  5   1), 90.0% complete
    working on shell pair (  5   3), 100.0% complete
    working on shell pair (  5   5), 110.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.10185890  3  Au  3  Au ->  4  Ag  4  Ag (+-+-)
     2  -0.10185890  4  Au  4  Au ->  5  Ag  5  Ag (+-+-)
     3  -0.08065707  4  Au  3  Au ->  5  Ag  4  Ag (+-+-)
     4  -0.07021733  4  Au  3  Au ->  5  Ag  4  Ag (++++)
     5   0.03081437  4  Au  2  Ag ->  5  Ag  5  Au (+-+-)
     6   0.03081437  3  Au  2  Ag ->  4  Ag  5  Au (+-+-)
     7  -0.02940460  2  Au  2  Au ->  5  Au  5  Au (+-+-)
     8  -0.02415790  3  Ag  3  Ag ->  5  Au  5  Au (+-+-)
     9  -0.01863093  2  Au  2  Au ->  4  Ag  4  Ag (+-+-)
    10  -0.01863093  2  Au  2  Au ->  5  Ag  5  Ag (+-+-)

  RHF energy [au]:                    -75.855990468861
  MP2 correlation energy [au]:         -0.091942607184
  MP2 energy [au]:                    -75.947933076045

  D1(MP2)                =   0.00242479
  S2 matrix 1-norm       =   0.00242479
  S2 matrix inf-norm     =   0.00242479
  S2 diagnostic          =   0.00076679

  Largest S2 values (unique determinants):
     1  -0.00242479  2  Au ->  5  Au
     2  -0.00000000  4  Au ->  5  Ag
     3   0.00000000  4  Au ->  5  Au
     4   0.00000000  3  Ag ->  5  Ag
     5  -0.00000000  3  Au ->  4  Ag
     6  -0.00000000  2  Ag ->  5  Ag
     7   0.00000000  2  Ag ->  5  Au
     8   0.00000000  3  Au ->  5  Ag
     9   0.00000000  2  Ag ->  4  Ag
    10  -0.00000000  3  Au ->  5  Au

  D2(MP1) =   0.13806799

  CPHF: iter =  1 rms(P) = 0.0011150337 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0000504728 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000013785 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000625 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000000009 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   H  -0.0000000000  -0.0000000000   0.0065269890
       2   C  -0.0000000000  -0.0000000000  -0.1363703056
       3   C   0.0000000000   0.0000000000   0.1363703056
       4   H   0.0000000000   0.0000000000  -0.0065269890

  Value of the MolecularEnergy:  -75.9479330760


  Gradient of the MolecularEnergy:
      1   -0.0983400787
      2   -0.0852861007

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.978281e-08 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: C2H2
      molecule: (
        symmetry = ci
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000     1.6500000000]
           2     C [    0.0000000000     0.0000000000     0.5800000000]
           3     C [    0.0000000000     0.0000000000    -0.5800000000]
           4     H [    0.0000000000     0.0000000000    -1.6500000000]
        }
      )
      Atomic Masses:
          1.00783   12.00000   12.00000    1.00783

      Bonds:
        STRE       s1     1.07000    1    2         H-C
        STRE       s2     1.16000    2    3         C-C
        STRE       s3     1.07000    3    4         C-H
      Bends:
        LINIP      b1     0.00000    1    2    3      H-C-C
        LINOP      b2     0.00000    1    2    3      H-C-C
        LINIP      b3     0.00000    2    3    4      C-C-H
        LINOP      b4     0.00000    2    3    4      C-C-H
      Torsions:
        STOR      st1    -0.00000    1    2    3    4   H-C-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 12
      nshell = 6
      nprim  = 18
      name = "STO-3G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.978281e-10 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: C2H2
        molecule: (
          symmetry = ci
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     H [    0.0000000000     0.0000000000     1.6500000000]
             2     C [    0.0000000000     0.0000000000     0.5800000000]
             3     C [    0.0000000000     0.0000000000    -0.5800000000]
             4     H [    0.0000000000     0.0000000000    -1.6500000000]
          }
        )
        Atomic Masses:
            1.00783   12.00000   12.00000    1.00783

      GaussianBasisSet:
        nbasis = 12
        nshell = 6
        nprim  = 18
        name = "STO-3G"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0.0000000000
        ndocc = 7
        docc = [ 3 4 ]


  The following keywords in "symm1_c2h2mp222sto3gci.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                        CPU Wall
mpqc:                                  0.51 0.49
  calc:                                0.31 0.30
    mp2-mem:                           0.31 0.30
      Laj:                             0.01 0.02
        make_gmat for Laj:             0.01 0.01
          gmat:                        0.01 0.01
      Pab and Wab:                     0.00 0.00
      Pkj and Wkj:                     0.01 0.00
        make_gmat for Wkj:             0.00 0.00
          gmat:                        0.00 0.00
      cphf:                            0.02 0.01
        gmat:                          0.01 0.01
      hcore contrib.:                  0.02 0.01
      mp2 passes:                      0.09 0.08
        1. q.b.t.:                     0.00 0.00
        2. q.b.t.:                     0.00 0.00
        3. q.t.:                       0.00 0.00
        3.qbt+4.qbt+non-sep contrib.:  0.05 0.05
        4. q.t.:                       0.00 0.00
        Pab and Wab:                   0.00 0.00
        Pkj and Wkj:                   0.00 0.00
        Waj and Laj:                   0.00 0.00
        compute ecorr:                 0.00 0.00
        divide (ia|jb)'s:              0.00 0.00
        erep+1.qt+2.qt:                0.04 0.03
      overlap contrib.:                0.00 0.00
      sep 2PDM contrib.:               0.04 0.04
      vector:                          0.04 0.05
        density:                       0.00 0.00
        evals:                         0.00 0.00
        extrap:                        0.00 0.00
        fock:                          0.03 0.02
          accum:                       0.00 0.00
          ao_gmat:                     0.01 0.01
            start thread:              0.01 0.01
            stop thread:               0.00 0.00
          init pmax:                   0.00 0.00
          local data:                  0.00 0.00
          setup:                       0.01 0.00
          sum:                         0.00 0.00
          symm:                        0.01 0.01
  input:                               0.19 0.19
    vector:                            0.04 0.04
      density:                         0.00 0.00
      evals:                           0.00 0.00
      extrap:                          0.00 0.00
      fock:                            0.02 0.02
        accum:                         0.00 0.00
        ao_gmat:                       0.02 0.01
          start thread:                0.01 0.01
          stop thread:                 0.00 0.00
        init pmax:                     0.00 0.00
        local data:                    0.00 0.00
        setup:                         0.00 0.00
        sum:                           0.00 0.00
        symm:                          0.00 0.01

  End Time: Sat Apr  6 14:16:23 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_c2h2mp222sto3gci.qci0000644001335200001440000000242110250460754023341 0ustar  cljanssuserstest_basis:
STO-3G
method:
mp2
followed:

fzv:
2
fixed:

test_method:
scf mp2
frequencies:
no
test_molecule_symmetry:
d2h  c2v  cs   c2   ci   c1                          d2h  c2v  cs   c2   ci   c1  

label:
symmetry test series 1
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
test_molecule_fzv:
2    2    2    2    2    2                        4    4    4    4    4    4

state:
1
optimize:
no
docc:
auto
fzc:
2
molecule:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

test_molecule:
c2h2 c2h2 c2h2 c2h2 c2h2 c2h2                        cub  cub  cub  cub  cub  cub

grid:
default
test_molecule_fzc:
2    2    2    2    2    2                        8    8    8    8    8    8

basis:
STO-3G
checkpoint:
no
restart:
no
cub:
  H   1.404   1.404   1.404
  H  -1.404  -1.404   1.404
  H   1.404  -1.404  -1.404
  H  -1.404   1.404  -1.404
  H  -1.404  -1.404  -1.404
  H   1.404   1.404  -1.404
  H  -1.404   1.404   1.404
  H   1.404  -1.404   1.404
  C   0.776   0.776   0.776
  C  -0.776  -0.776   0.776
  C   0.776  -0.776  -0.776
  C  -0.776   0.776  -0.776
  C  -0.776  -0.776  -0.776
  C   0.776   0.776  -0.776
  C  -0.776   0.776   0.776
  C   0.776  -0.776   0.776

symmetry:
ci
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_c2h2mp222sto3gcs.in0000644001335200001440000000330110250460754023203 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 1
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
     C     [     0.000000000000     0.000000000000     0.580000000000 ]
     C     [     0.000000000000     0.000000000000    -0.580000000000 ]
     H     [     0.000000000000     0.000000000000    -1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 2
    nfzv = 2
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_c2h2mp222sto3gcs.out0000644001335200001440000003355410250460754023421 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:16:23 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             6     6
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      docc = [ 5 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             6     6
  Maximum orthogonalization residual = 2.07122
  Minimum orthogonalization residual = 0.115954
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      nuclear repulsion energy =   25.3653876497

                      2503 integrals
      iter     1 energy =  -75.7984057530 delta = 4.66360e-01
                      2552 integrals
      iter     2 energy =  -75.8545168491 delta = 5.32176e-02
                      2501 integrals
      iter     3 energy =  -75.8559619467 delta = 1.03700e-02
                      2557 integrals
      iter     4 energy =  -75.8559903565 delta = 1.63522e-03
                      2558 integrals
      iter     5 energy =  -75.8559904608 delta = 9.35105e-05
                      2559 integrals
      iter     6 energy =  -75.8559904689 delta = 4.30256e-06

      HOMO is     4  A' =  -0.366169
      LUMO is     3  A" =   0.414674

      total scf energy =  -75.8559904689

  docc = [ 5 2 ]
  nbasis = 12

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = symm1_c2h2mp222sto3gcs
    restart_file  = symm1_c2h2mp222sto3gcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    3872 Bytes
  Total memory used per node:     64512 Bytes
  Memory required for one pass:   64512 Bytes
  Minimum memory required:        19584 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     12       6        4  
   nocc   nvir   nfzc   nfzv
    7      5      2      2   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 52090 bytes
  integral cache = 31946662 bytes
  nuclear repulsion energy =   25.3653876497

                  2503 integrals
  iter     1 energy =  -75.8560168042 delta = 4.64969e-01
                  2559 integrals
  iter     2 energy =  -75.8559904673 delta = 6.66755e-06
                  2537 integrals
  iter     3 energy =  -75.8559904683 delta = 2.98805e-06
                  2501 integrals
  iter     4 energy =  -75.8559904681 delta = 1.28983e-06
                  2559 integrals
  iter     5 energy =  -75.8559904688 delta = 6.36805e-07
                  2551 integrals
  iter     6 energy =  -75.8559904689 delta = 1.76247e-06

  HOMO is     4  A' =  -0.366169
  LUMO is     3  A" =   0.414674

  total scf energy =  -75.8559904689
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.

  WARNING: MBPT2: gap between frozen and active virtual orbitals is 0.157979 au


  Memory used for integral intermediates: 155294 Bytes
  Memory used for integral storage:       15893969 Bytes
  Size of global distributed array:       40320 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 10.0% complete
    working on shell pair (  1   1), 20.0% complete
    working on shell pair (  2   1), 30.0% complete
    working on shell pair (  3   0), 40.0% complete
    working on shell pair (  3   2), 50.0% complete
    working on shell pair (  4   0), 60.0% complete
    working on shell pair (  4   2), 70.0% complete
    working on shell pair (  4   4), 80.0% complete
    working on shell pair (  5   1), 90.0% complete
    working on shell pair (  5   3), 100.0% complete
    working on shell pair (  5   5), 110.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 10.0% complete
    working on shell pair (  1   1), 20.0% complete
    working on shell pair (  2   1), 30.0% complete
    working on shell pair (  3   0), 40.0% complete
    working on shell pair (  3   2), 50.0% complete
    working on shell pair (  4   0), 60.0% complete
    working on shell pair (  4   2), 70.0% complete
    working on shell pair (  4   4), 80.0% complete
    working on shell pair (  5   1), 90.0% complete
    working on shell pair (  5   3), 100.0% complete
    working on shell pair (  5   5), 110.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.10178049  5  A'  5  A' ->  4  A"  4  A" (+-+-)
     2  -0.10178049  4  A'  4  A' ->  3  A"  3  A" (+-+-)
     3  -0.08057866  5  A'  4  A' ->  4  A"  3  A" (+-+-)
     4  -0.07021733  5  A'  4  A' ->  4  A"  3  A" (++++)
     5   0.03080113  5  A'  2  A' ->  4  A"  5  A" (+-+-)
     6   0.03080113  4  A'  2  A' ->  3  A"  5  A" (+-+-)
     7  -0.02940460  2  A"  2  A" ->  5  A"  5  A" (+-+-)
     8  -0.02415790  3  A'  3  A' ->  5  A"  5  A" (+-+-)
     9  -0.01863093  2  A"  2  A" ->  3  A"  3  A" (+-+-)
    10  -0.01863093  2  A"  2  A" ->  4  A"  4  A" (+-+-)

  RHF energy [au]:                    -75.855990468861
  MP2 correlation energy [au]:         -0.091942607184
  MP2 energy [au]:                    -75.947933076045

  D1(MP2)                =   0.00242479
  S2 matrix 1-norm       =   0.00242479
  S2 matrix inf-norm     =   0.00242479
  S2 diagnostic          =   0.00076679

  Largest S2 values (unique determinants):
     1   0.00242479  2  A" ->  5  A"
     2  -0.00000000  5  A' ->  4  A"
     3   0.00000000  4  A' ->  3  A"
     4   0.00000000  2  A" ->  3  A"
     5   0.00000000  2  A" ->  4  A"
     6  -0.00000000  3  A' ->  5  A"
     7   0.00000000  4  A' ->  4  A"
     8   0.00000000  5  A' ->  3  A"
     9  -0.00000000  2  A' ->  5  A"
    10   0.00000000  3  A' ->  3  A"

  D2(MP1) =   0.13806799

  CPHF: iter =  1 rms(P) = 0.0011150337 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0000504728 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000013785 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000625 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000000009 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   H  -0.0000000000  -0.0000000000   0.0065269890
       2   C   0.0000000000   0.0000000000  -0.1363703056
       3   C   0.0000000000   0.0000000000   0.1363703056
       4   H  -0.0000000000  -0.0000000000  -0.0065269890

  Value of the MolecularEnergy:  -75.9479330760


  Gradient of the MolecularEnergy:
      1   -0.0983400787
      2   -0.0852861007

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.978258e-08 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: C2H2
      molecule: (
        symmetry = cs
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000     1.6500000000]
           2     C [    0.0000000000     0.0000000000     0.5800000000]
           3     C [    0.0000000000     0.0000000000    -0.5800000000]
           4     H [    0.0000000000     0.0000000000    -1.6500000000]
        }
      )
      Atomic Masses:
          1.00783   12.00000   12.00000    1.00783

      Bonds:
        STRE       s1     1.07000    1    2         H-C
        STRE       s2     1.16000    2    3         C-C
        STRE       s3     1.07000    3    4         C-H
      Bends:
        LINIP      b1     0.00000    1    2    3      H-C-C
        LINOP      b2     0.00000    1    2    3      H-C-C
        LINIP      b3     0.00000    2    3    4      C-C-H
        LINOP      b4     0.00000    2    3    4      C-C-H
      Torsions:
        STOR      st1    -0.00000    1    2    3    4   H-C-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 12
      nshell = 6
      nprim  = 18
      name = "STO-3G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.978258e-10 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: C2H2
        molecule: (
          symmetry = cs
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     H [    0.0000000000     0.0000000000     1.6500000000]
             2     C [    0.0000000000     0.0000000000     0.5800000000]
             3     C [    0.0000000000     0.0000000000    -0.5800000000]
             4     H [    0.0000000000     0.0000000000    -1.6500000000]
          }
        )
        Atomic Masses:
            1.00783   12.00000   12.00000    1.00783

      GaussianBasisSet:
        nbasis = 12
        nshell = 6
        nprim  = 18
        name = "STO-3G"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0.0000000000
        ndocc = 7
        docc = [ 5 2 ]


  The following keywords in "symm1_c2h2mp222sto3gcs.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                        CPU Wall
mpqc:                                  0.50 0.49
  calc:                                0.31 0.30
    mp2-mem:                           0.31 0.30
      Laj:                             0.01 0.02
        make_gmat for Laj:             0.01 0.01
          gmat:                        0.01 0.01
      Pab and Wab:                     0.00 0.00
      Pkj and Wkj:                     0.00 0.00
        make_gmat for Wkj:             0.00 0.00
          gmat:                        0.00 0.00
      cphf:                            0.02 0.01
        gmat:                          0.01 0.01
      hcore contrib.:                  0.01 0.01
      mp2 passes:                      0.09 0.08
        1. q.b.t.:                     0.00 0.00
        2. q.b.t.:                     0.00 0.00
        3. q.t.:                       0.00 0.00
        3.qbt+4.qbt+non-sep contrib.:  0.05 0.05
        4. q.t.:                       0.00 0.00
        Pab and Wab:                   0.00 0.00
        Pkj and Wkj:                   0.00 0.00
        Waj and Laj:                   0.00 0.00
        compute ecorr:                 0.00 0.00
        divide (ia|jb)'s:              0.00 0.00
        erep+1.qt+2.qt:                0.04 0.03
      overlap contrib.:                0.01 0.00
      sep 2PDM contrib.:               0.04 0.04
      vector:                          0.05 0.05
        density:                       0.00 0.00
        evals:                         0.00 0.00
        extrap:                        0.02 0.00
        fock:                          0.02 0.02
          accum:                       0.00 0.00
          ao_gmat:                     0.01 0.01
            start thread:              0.01 0.01
            stop thread:               0.00 0.00
          init pmax:                   0.00 0.00
          local data:                  0.00 0.00
          setup:                       0.01 0.00
          sum:                         0.00 0.00
          symm:                        0.00 0.01
  input:                               0.19 0.19
    vector:                            0.05 0.04
      density:                         0.00 0.00
      evals:                           0.00 0.00
      extrap:                          0.01 0.00
      fock:                            0.03 0.02
        accum:                         0.00 0.00
        ao_gmat:                       0.01 0.01
          start thread:                0.01 0.01
          stop thread:                 0.00 0.00
        init pmax:                     0.00 0.00
        local data:                    0.00 0.00
        setup:                         0.01 0.00
        sum:                           0.00 0.00
        symm:                          0.01 0.01

  End Time: Sat Apr  6 14:16:24 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_c2h2mp222sto3gcs.qci0000644001335200001440000000242110250460754023353 0ustar  cljanssuserstest_basis:
STO-3G
method:
mp2
followed:

fzv:
2
fixed:

test_method:
scf mp2
frequencies:
no
test_molecule_symmetry:
d2h  c2v  cs   c2   ci   c1                          d2h  c2v  cs   c2   ci   c1  

label:
symmetry test series 1
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
test_molecule_fzv:
2    2    2    2    2    2                        4    4    4    4    4    4

state:
1
optimize:
no
docc:
auto
fzc:
2
molecule:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

test_molecule:
c2h2 c2h2 c2h2 c2h2 c2h2 c2h2                        cub  cub  cub  cub  cub  cub

grid:
default
test_molecule_fzc:
2    2    2    2    2    2                        8    8    8    8    8    8

basis:
STO-3G
checkpoint:
no
restart:
no
cub:
  H   1.404   1.404   1.404
  H  -1.404  -1.404   1.404
  H   1.404  -1.404  -1.404
  H  -1.404   1.404  -1.404
  H  -1.404  -1.404  -1.404
  H   1.404   1.404  -1.404
  H  -1.404   1.404   1.404
  H   1.404  -1.404   1.404
  C   0.776   0.776   0.776
  C  -0.776  -0.776   0.776
  C   0.776  -0.776  -0.776
  C  -0.776   0.776  -0.776
  C  -0.776  -0.776  -0.776
  C   0.776   0.776  -0.776
  C  -0.776   0.776   0.776
  C   0.776  -0.776   0.776

symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_c2h2mp222sto3gd2h.in0000644001335200001440000000330210250460754023254 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
     C     [     0.000000000000     0.000000000000     0.580000000000 ]
     C     [     0.000000000000     0.000000000000    -0.580000000000 ]
     H     [     0.000000000000     0.000000000000    -1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 2
    nfzv = 2
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_c2h2mp222sto3gd2h.out0000644001335200001440000003330710250460754023465 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:16:24 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     1     0     4     1     1
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      docc = [ 3 0 0 0 0 2 1 1 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     1     1     0     4     1     1
  Maximum orthogonalization residual = 2.07122
  Minimum orthogonalization residual = 0.115954
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      nuclear repulsion energy =   25.3653876497

                      2503 integrals
      iter     1 energy =  -75.7984057530 delta = 4.66360e-01
                      2552 integrals
      iter     2 energy =  -75.8545168491 delta = 5.32176e-02
                      2501 integrals
      iter     3 energy =  -75.8559619467 delta = 1.03700e-02
                      2557 integrals
      iter     4 energy =  -75.8559903565 delta = 1.63522e-03
                      2558 integrals
      iter     5 energy =  -75.8559904608 delta = 9.35105e-05
                      2559 integrals
      iter     6 energy =  -75.8559904689 delta = 4.30256e-06

      HOMO is     1 B2u =  -0.366169
      LUMO is     1 B2g =   0.414674

      total scf energy =  -75.8559904689

  docc = [ 3 0 0 0 0 2 1 1 ]
  nbasis = 12

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = symm1_c2h2mp222sto3gd2h
    restart_file  = symm1_c2h2mp222sto3gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    3872 Bytes
  Total memory used per node:     64512 Bytes
  Memory required for one pass:   64512 Bytes
  Minimum memory required:        19584 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     12       6        4  
   nocc   nvir   nfzc   nfzv
    7      5      2      2   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 52090 bytes
  integral cache = 31946662 bytes
  nuclear repulsion energy =   25.3653876497

                  2503 integrals
  iter     1 energy =  -75.8560168042 delta = 4.64969e-01
                  2559 integrals
  iter     2 energy =  -75.8559904673 delta = 6.66755e-06
                  2537 integrals
  iter     3 energy =  -75.8559904683 delta = 2.98805e-06
                  2501 integrals
  iter     4 energy =  -75.8559904681 delta = 1.28983e-06
                  2559 integrals
  iter     5 energy =  -75.8559904688 delta = 6.36805e-07
                  2551 integrals
  iter     6 energy =  -75.8559904689 delta = 1.76247e-06

  HOMO is     1 B2u =  -0.366169
  LUMO is     1 B2g =   0.414674

  total scf energy =  -75.8559904689

  WARNING: MBPT2: gap between frozen and active virtual orbitals is 0.157979 au


  Memory used for integral intermediates: 155294 Bytes
  Memory used for integral storage:       15893969 Bytes
  Size of global distributed array:       40320 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 10.0% complete
    working on shell pair (  1   1), 20.0% complete
    working on shell pair (  2   1), 30.0% complete
    working on shell pair (  3   0), 40.0% complete
    working on shell pair (  3   2), 50.0% complete
    working on shell pair (  4   0), 60.0% complete
    working on shell pair (  4   2), 70.0% complete
    working on shell pair (  4   4), 80.0% complete
    working on shell pair (  5   1), 90.0% complete
    working on shell pair (  5   3), 100.0% complete
    working on shell pair (  5   5), 110.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 10.0% complete
    working on shell pair (  1   1), 20.0% complete
    working on shell pair (  2   1), 30.0% complete
    working on shell pair (  3   0), 40.0% complete
    working on shell pair (  3   2), 50.0% complete
    working on shell pair (  4   0), 60.0% complete
    working on shell pair (  4   2), 70.0% complete
    working on shell pair (  4   4), 80.0% complete
    working on shell pair (  5   1), 90.0% complete
    working on shell pair (  5   3), 100.0% complete
    working on shell pair (  5   5), 110.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.10202008  1 B3u  1 B3u ->  1 B2g  1 B2g (+-+-)
     2  -0.10202008  1 B2u  1 B2u ->  1 B3g  1 B3g (+-+-)
     3  -0.08081825  1 B3u  1 B2u ->  1 B2g  1 B3g (+-+-)
     4  -0.07021733  1 B3u  1 B2u ->  1 B2g  1 B3g (++++)
     5   0.03084157  1 B2u  2  Ag ->  1 B3g  3 B1u (+-+-)
     6   0.03084157  1 B3u  2  Ag ->  1 B2g  3 B1u (+-+-)
     7  -0.02940460  2 B1u  2 B1u ->  3 B1u  3 B1u (+-+-)
     8  -0.02415790  3  Ag  3  Ag ->  3 B1u  3 B1u (+-+-)
     9  -0.01863093  2 B1u  2 B1u ->  1 B3g  1 B3g (+-+-)
    10  -0.01863093  2 B1u  2 B1u ->  1 B2g  1 B2g (+-+-)

  RHF energy [au]:                    -75.855990468861
  MP2 correlation energy [au]:         -0.091942607184
  MP2 energy [au]:                    -75.947933076045

  D1(MP2)                =   0.00242479
  S2 matrix 1-norm       =   0.00242479
  S2 matrix inf-norm     =   0.00242479
  S2 diagnostic          =   0.00076679

  Largest S2 values (unique determinants):
     1  -0.00242479  2 B1u ->  3 B1u
     2   0.00000000  1 B3u ->  1 B2g
     3   0.00000000  1 B2u ->  1 B3g
     4  -0.00000000  3  Ag ->  3 B1u
     5   0.00000000  2  Ag ->  3 B1u
     6   0.00000000  2  Ag ->  1 B3g
     7   0.00000000  2  Ag ->  1 B2g
     8   0.00000000  2 B1u ->  1 B3g
     9   0.00000000  2 B1u ->  1 B2g
    10   0.00000000  3  Ag ->  1 B3g

  D2(MP1) =   0.13806799

  CPHF: iter =  1 rms(P) = 0.0011150337 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0000504728 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000013785 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000625 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000000009 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   H   0.0000000000   0.0000000000   0.0065269890
       2   C   0.0000000000   0.0000000000  -0.1363703056
       3   C   0.0000000000   0.0000000000   0.1363703056
       4   H   0.0000000000   0.0000000000  -0.0065269890

  Value of the MolecularEnergy:  -75.9479330760


  Gradient of the MolecularEnergy:
      1   -0.0983400787
      2   -0.0852861007

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.978247e-08 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: C2H2
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000     1.6500000000]
           2     C [    0.0000000000     0.0000000000     0.5800000000]
           3     C [    0.0000000000     0.0000000000    -0.5800000000]
           4     H [    0.0000000000     0.0000000000    -1.6500000000]
        }
      )
      Atomic Masses:
          1.00783   12.00000   12.00000    1.00783

      Bonds:
        STRE       s1     1.07000    1    2         H-C
        STRE       s2     1.16000    2    3         C-C
        STRE       s3     1.07000    3    4         C-H
      Bends:
        LINIP      b1     0.00000    1    2    3      H-C-C
        LINOP      b2     0.00000    1    2    3      H-C-C
        LINIP      b3     0.00000    2    3    4      C-C-H
        LINOP      b4     0.00000    2    3    4      C-C-H
      Torsions:
        STOR      st1    -0.00000    1    2    3    4   H-C-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 12
      nshell = 6
      nprim  = 18
      name = "STO-3G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.978247e-10 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: C2H2
        molecule: (
          symmetry = d2h
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     H [    0.0000000000     0.0000000000     1.6500000000]
             2     C [    0.0000000000     0.0000000000     0.5800000000]
             3     C [    0.0000000000     0.0000000000    -0.5800000000]
             4     H [    0.0000000000     0.0000000000    -1.6500000000]
          }
        )
        Atomic Masses:
            1.00783   12.00000   12.00000    1.00783

      GaussianBasisSet:
        nbasis = 12
        nshell = 6
        nprim  = 18
        name = "STO-3G"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0.0000000000
        ndocc = 7
        docc = [ 3 0 0 0 0 2 1 1 ]


  The following keywords in "symm1_c2h2mp222sto3gd2h.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                        CPU Wall
mpqc:                                  0.62 0.62
  calc:                                0.38 0.38
    mp2-mem:                           0.38 0.37
      Laj:                             0.02 0.02
        make_gmat for Laj:             0.02 0.02
          gmat:                        0.02 0.02
      Pab and Wab:                     0.00 0.00
      Pkj and Wkj:                     0.01 0.01
        make_gmat for Wkj:             0.01 0.01
          gmat:                        0.01 0.01
      cphf:                            0.03 0.04
        gmat:                          0.02 0.03
      hcore contrib.:                  0.01 0.01
      mp2 passes:                      0.09 0.08
        1. q.b.t.:                     0.00 0.00
        2. q.b.t.:                     0.00 0.00
        3. q.t.:                       0.00 0.00
        3.qbt+4.qbt+non-sep contrib.:  0.05 0.05
        4. q.t.:                       0.00 0.00
        Pab and Wab:                   0.00 0.00
        Pkj and Wkj:                   0.00 0.00
        Waj and Laj:                   0.00 0.00
        compute ecorr:                 0.00 0.00
        divide (ia|jb)'s:              0.00 0.00
        erep+1.qt+2.qt:                0.04 0.03
      overlap contrib.:                0.00 0.00
      sep 2PDM contrib.:               0.04 0.04
      vector:                          0.09 0.09
        density:                       0.01 0.00
        evals:                         0.00 0.01
        extrap:                        0.02 0.01
        fock:                          0.05 0.05
          accum:                       0.00 0.00
          ao_gmat:                     0.01 0.01
            start thread:              0.01 0.01
            stop thread:               0.00 0.00
          init pmax:                   0.00 0.00
          local data:                  0.00 0.00
          setup:                       0.03 0.02
          sum:                         0.00 0.00
          symm:                        0.00 0.02
  input:                               0.24 0.24
    vector:                            0.07 0.08
      density:                         0.02 0.00
      evals:                           0.01 0.01
      extrap:                          0.00 0.01
      fock:                            0.03 0.05
        accum:                         0.00 0.00
        ao_gmat:                       0.01 0.01
          start thread:                0.01 0.01
          stop thread:                 0.00 0.00
        init pmax:                     0.00 0.00
        local data:                    0.00 0.00
        setup:                         0.02 0.02
        sum:                           0.00 0.00
        symm:                          0.00 0.02

  End Time: Sat Apr  6 14:16:24 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_c2h2mp222sto3gd2h.qci0000644001335200001440000000242210250460754023424 0ustar  cljanssuserstest_basis:
STO-3G
method:
mp2
followed:

fzv:
2
fixed:

test_method:
scf mp2
frequencies:
no
test_molecule_symmetry:
d2h  c2v  cs   c2   ci   c1                          d2h  c2v  cs   c2   ci   c1  

label:
symmetry test series 1
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
test_molecule_fzv:
2    2    2    2    2    2                        4    4    4    4    4    4

state:
1
optimize:
no
docc:
auto
fzc:
2
molecule:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

test_molecule:
c2h2 c2h2 c2h2 c2h2 c2h2 c2h2                        cub  cub  cub  cub  cub  cub

grid:
default
test_molecule_fzc:
2    2    2    2    2    2                        8    8    8    8    8    8

basis:
STO-3G
checkpoint:
no
restart:
no
cub:
  H   1.404   1.404   1.404
  H  -1.404  -1.404   1.404
  H   1.404  -1.404  -1.404
  H  -1.404   1.404  -1.404
  H  -1.404  -1.404  -1.404
  H   1.404   1.404  -1.404
  H  -1.404   1.404   1.404
  H   1.404  -1.404   1.404
  C   0.776   0.776   0.776
  C  -0.776  -0.776   0.776
  C   0.776  -0.776  -0.776
  C  -0.776   0.776  -0.776
  C  -0.776  -0.776  -0.776
  C   0.776   0.776  -0.776
  C  -0.776   0.776   0.776
  C   0.776  -0.776   0.776

symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_c2h2scfsto3gc1.in0000644001335200001440000000305310250460754023016 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 1
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
     C     [     0.000000000000     0.000000000000     0.580000000000 ]
     C     [     0.000000000000     0.000000000000    -0.580000000000 ]
     H     [     0.000000000000     0.000000000000    -1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_c2h2scfsto3gc1.out0000644001335200001440000001770610250460754023231 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:16:24 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 7 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  docc = [ 7 ]
  nbasis = 12

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = symm1_c2h2scfsto3gc1
    restart_file  = symm1_c2h2scfsto3gc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 52090 bytes
  integral cache = 31946662 bytes
  Using symmetric orthogonalization.
  n(SO):            12
  Maximum orthogonalization residual = 2.07122
  Minimum orthogonalization residual = 0.115954
  Using symmetric orthogonalization.
  n(SO):            12
  Maximum orthogonalization residual = 2.07122
  Minimum orthogonalization residual = 0.115954
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      Starting from core Hamiltonian guess

      nuclear repulsion energy =   25.3653876497

                      4411 integrals
      iter     1 energy =  -75.7984057530 delta = 4.47931e-01
                      4491 integrals
      iter     2 energy =  -75.8545168491 delta = 5.31831e-02
                      4407 integrals
      iter     3 energy =  -75.8559621390 delta = 1.02579e-02
                      4501 integrals
      iter     4 energy =  -75.8559903503 delta = 1.56451e-03
                      4502 integrals
      iter     5 energy =  -75.8559904608 delta = 9.04929e-05
                      4503 integrals
      iter     6 energy =  -75.8559904689 delta = 3.78682e-06

      HOMO is     7   A =  -0.366169
      LUMO is     8   A =   0.414674

      total scf energy =  -75.8559904689

  nuclear repulsion energy =   25.3653876497

                  4411 integrals
  iter     1 energy =  -75.8560168042 delta = 4.46668e-01
                  4503 integrals
  iter     2 energy =  -75.8559904673 delta = 6.14643e-06
                  4462 integrals
  iter     3 energy =  -75.8559904683 delta = 2.78569e-06
                  4407 integrals
  iter     4 energy =  -75.8559904681 delta = 1.17537e-06
                  4503 integrals
  iter     5 energy =  -75.8559904688 delta = 5.91778e-07
                  4489 integrals
  iter     6 energy =  -75.8559904689 delta = 1.60219e-06

  HOMO is     7   A =  -0.366169
  LUMO is     8   A =   0.414674

  total scf energy =  -75.8559904689

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0047611740
       2   C   0.0000000000  -0.0000000000  -0.0320248751
       3   C  -0.0000000000   0.0000000000   0.0320248751
       4   H  -0.0000000000   0.0000000000  -0.0047611740

  Value of the MolecularEnergy:  -75.8559904689


  Gradient of the MolecularEnergy:
      1   -0.0240395219
      2   -0.0145171740

  Function Parameters:
    value_accuracy    = 6.401691e-10 (1.000000e-08) (computed)
    gradient_accuracy = 6.401691e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H2
    molecule: (
      symmetry = c1
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     1.6500000000]
         2     C [    0.0000000000     0.0000000000     0.5800000000]
         3     C [    0.0000000000     0.0000000000    -0.5800000000]
         4     H [    0.0000000000     0.0000000000    -1.6500000000]
      }
    )
    Atomic Masses:
        1.00783   12.00000   12.00000    1.00783

    Bonds:
      STRE       s1     1.07000    1    2         H-C
      STRE       s2     1.16000    2    3         C-C
      STRE       s3     1.07000    3    4         C-H
    Bends:
      LINIP      b1     0.00000    1    2    3      H-C-C
      LINOP      b2     0.00000    1    2    3      H-C-C
      LINIP      b3     0.00000    2    3    4      C-C-H
      LINOP      b4     0.00000    2    3    4      C-C-H
    Torsions:
      STOR      st1    -0.00000    1    2    3    4   H-C-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 12
    nshell = 6
    nprim  = 18
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.078588  0.921412
      2    C   -0.078588  3.072702  3.005887
      3    C   -0.078588  3.072702  3.005887
      4    H    0.078588  0.921412

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 7 ]

  The following keywords in "symm1_c2h2scfsto3gc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.34 0.36
  NAO:                        0.00 0.01
  calc:                       0.20 0.22
    compute gradient:         0.11 0.12
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.09 0.11
        contribution:         0.04 0.05
          start thread:       0.04 0.04
          stop thread:        0.00 0.01
        setup:                0.05 0.06
    vector:                   0.09 0.10
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.03 0.02
        accum:                0.00 0.00
        ao_gmat:              0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00
      vector:                 0.04 0.05
        density:              0.00 0.00
        evals:                0.01 0.00
        extrap:               0.00 0.00
        fock:                 0.01 0.02
          accum:              0.00 0.00
          ao_gmat:            0.01 0.02
            start thread:     0.01 0.02
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.13 0.13

  End Time: Sat Apr  6 14:16:25 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_c2h2scfsto3gc1.qci0000644001335200001440000000241710250460754023167 0ustar  cljanssuserstest_basis:
STO-3G
method:
scf
followed:

fzv:

fixed:

test_method:
scf mp2
frequencies:
no
test_molecule_symmetry:
d2h  c2v  cs   c2   ci   c1                          d2h  c2v  cs   c2   ci   c1  

label:
symmetry test series 1
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
test_molecule_fzv:
2    2    2    2    2    2                        4    4    4    4    4    4

state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

test_molecule:
c2h2 c2h2 c2h2 c2h2 c2h2 c2h2                        cub  cub  cub  cub  cub  cub

grid:
default
test_molecule_fzc:
2    2    2    2    2    2                        8    8    8    8    8    8

basis:
STO-3G
checkpoint:
no
restart:
no
cub:
  H   1.404   1.404   1.404
  H  -1.404  -1.404   1.404
  H   1.404  -1.404  -1.404
  H  -1.404   1.404  -1.404
  H  -1.404  -1.404  -1.404
  H   1.404   1.404  -1.404
  H  -1.404   1.404   1.404
  H   1.404  -1.404   1.404
  C   0.776   0.776   0.776
  C  -0.776  -0.776   0.776
  C   0.776  -0.776  -0.776
  C  -0.776   0.776  -0.776
  C  -0.776  -0.776  -0.776
  C   0.776   0.776  -0.776
  C  -0.776   0.776   0.776
  C   0.776  -0.776   0.776

symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_c2h2scfsto3gc2.in0000644001335200001440000000305310250460754023017 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 1
% molecule specification
molecule: (
  symmetry = C2
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
     C     [     0.000000000000     0.000000000000     0.580000000000 ]
     C     [     0.000000000000     0.000000000000    -0.580000000000 ]
     H     [     0.000000000000     0.000000000000    -1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_c2h2scfsto3gc2.out0000644001335200001440000001775010250460754023231 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:16:25 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             8     4
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      docc = [ 5 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             8     4
  Maximum orthogonalization residual = 2.07122
  Minimum orthogonalization residual = 0.115954
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      nuclear repulsion energy =   25.3653876497

                      4411 integrals
      iter     1 energy =  -75.7984057530 delta = 4.47931e-01
                      4491 integrals
      iter     2 energy =  -75.8545168491 delta = 5.31831e-02
                      4407 integrals
      iter     3 energy =  -75.8559621390 delta = 1.02579e-02
                      4501 integrals
      iter     4 energy =  -75.8559903503 delta = 1.56451e-03
                      4502 integrals
      iter     5 energy =  -75.8559904608 delta = 9.04929e-05
                      4503 integrals
      iter     6 energy =  -75.8559904689 delta = 3.78682e-06

      HOMO is     2   B =  -0.366169
      LUMO is     3   B =   0.414674

      total scf energy =  -75.8559904689

  docc = [ 5 2 ]
  nbasis = 12

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = symm1_c2h2scfsto3gc2
    restart_file  = symm1_c2h2scfsto3gc2.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 52090 bytes
  integral cache = 31946662 bytes
  nuclear repulsion energy =   25.3653876497

                  4411 integrals
  iter     1 energy =  -75.8560168042 delta = 4.46668e-01
                  4503 integrals
  iter     2 energy =  -75.8559904673 delta = 6.14643e-06
                  4462 integrals
  iter     3 energy =  -75.8559904683 delta = 2.78569e-06
                  4407 integrals
  iter     4 energy =  -75.8559904681 delta = 1.17537e-06
                  4503 integrals
  iter     5 energy =  -75.8559904688 delta = 5.91778e-07
                  4489 integrals
  iter     6 energy =  -75.8559904689 delta = 1.60219e-06

  HOMO is     2   B =  -0.366169
  LUMO is     3   B =   0.414674

  total scf energy =  -75.8559904689

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0047611740
       2   C   0.0000000000   0.0000000000  -0.0320248751
       3   C   0.0000000000   0.0000000000   0.0320248751
       4   H   0.0000000000   0.0000000000  -0.0047611740

  Value of the MolecularEnergy:  -75.8559904689


  Gradient of the MolecularEnergy:
      1   -0.0240395219
      2   -0.0145171740

  Function Parameters:
    value_accuracy    = 6.401670e-10 (1.000000e-08) (computed)
    gradient_accuracy = 6.401670e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H2
    molecule: (
      symmetry = c2
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     1.6500000000]
         2     C [    0.0000000000     0.0000000000     0.5800000000]
         3     C [    0.0000000000     0.0000000000    -0.5800000000]
         4     H [    0.0000000000     0.0000000000    -1.6500000000]
      }
    )
    Atomic Masses:
        1.00783   12.00000   12.00000    1.00783

    Bonds:
      STRE       s1     1.07000    1    2         H-C
      STRE       s2     1.16000    2    3         C-C
      STRE       s3     1.07000    3    4         C-H
    Bends:
      LINIP      b1     0.00000    1    2    3      H-C-C
      LINOP      b2     0.00000    1    2    3      H-C-C
      LINIP      b3     0.00000    2    3    4      C-C-H
      LINOP      b4     0.00000    2    3    4      C-C-H
    Torsions:
      STOR      st1    -0.00000    1    2    3    4   H-C-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 12
    nshell = 6
    nprim  = 18
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.078588  0.921412
      2    C   -0.078588  3.072702  3.005887
      3    C   -0.078588  3.072702  3.005887
      4    H    0.078588  0.921412

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 2 ]

  The following keywords in "symm1_c2h2scfsto3gc2.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.39 0.40
  NAO:                        0.01 0.01
  calc:                       0.18 0.19
    compute gradient:         0.12 0.13
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.10 0.11
        contribution:         0.04 0.05
          start thread:       0.04 0.04
          stop thread:        0.00 0.01
        setup:                0.06 0.06
    vector:                   0.06 0.06
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.03 0.04
        accum:                0.00 0.00
        ao_gmat:              0.01 0.02
          start thread:       0.01 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01
  input:                      0.20 0.20
    vector:                   0.06 0.06
      density:                0.00 0.00
      evals:                  0.02 0.00
      extrap:                 0.00 0.00
      fock:                   0.03 0.04
        accum:                0.00 0.00
        ao_gmat:              0.01 0.02
          start thread:       0.01 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sat Apr  6 14:16:25 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_c2h2scfsto3gc2.qci0000644001335200001440000000241710250460754023170 0ustar  cljanssuserstest_basis:
STO-3G
method:
scf
followed:

fzv:

fixed:

test_method:
scf mp2
frequencies:
no
test_molecule_symmetry:
d2h  c2v  cs   c2   ci   c1                          d2h  c2v  cs   c2   ci   c1  

label:
symmetry test series 1
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
test_molecule_fzv:
2    2    2    2    2    2                        4    4    4    4    4    4

state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

test_molecule:
c2h2 c2h2 c2h2 c2h2 c2h2 c2h2                        cub  cub  cub  cub  cub  cub

grid:
default
test_molecule_fzc:
2    2    2    2    2    2                        8    8    8    8    8    8

basis:
STO-3G
checkpoint:
no
restart:
no
cub:
  H   1.404   1.404   1.404
  H  -1.404  -1.404   1.404
  H   1.404  -1.404  -1.404
  H  -1.404   1.404  -1.404
  H  -1.404  -1.404  -1.404
  H   1.404   1.404  -1.404
  H  -1.404   1.404   1.404
  H   1.404  -1.404   1.404
  C   0.776   0.776   0.776
  C  -0.776  -0.776   0.776
  C   0.776  -0.776  -0.776
  C  -0.776   0.776  -0.776
  C  -0.776  -0.776  -0.776
  C   0.776   0.776  -0.776
  C  -0.776   0.776   0.776
  C   0.776  -0.776   0.776

symmetry:
c2
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_c2h2scfsto3gc2v.in0000644001335200001440000000305410250460754023206 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
     C     [     0.000000000000     0.000000000000     0.580000000000 ]
     C     [     0.000000000000     0.000000000000    -0.580000000000 ]
     H     [     0.000000000000     0.000000000000    -1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_c2h2scfsto3gc2v.out0000644001335200001440000002002010250460754023377 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:16:25 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             8     0     2     2
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      docc = [ 5 0 1 1 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             8     0     2     2
  Maximum orthogonalization residual = 2.07122
  Minimum orthogonalization residual = 0.115954
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      nuclear repulsion energy =   25.3653876497

                      4411 integrals
      iter     1 energy =  -75.7984057530 delta = 4.47931e-01
                      4491 integrals
      iter     2 energy =  -75.8545168491 delta = 5.31831e-02
                      4407 integrals
      iter     3 energy =  -75.8559621390 delta = 1.02579e-02
                      4501 integrals
      iter     4 energy =  -75.8559903503 delta = 1.56451e-03
                      4502 integrals
      iter     5 energy =  -75.8559904608 delta = 9.04929e-05
                      4503 integrals
      iter     6 energy =  -75.8559904689 delta = 3.78682e-06

      HOMO is     1  B1 =  -0.366169
      LUMO is     2  B2 =   0.414674

      total scf energy =  -75.8559904689

  docc = [ 5 0 1 1 ]
  nbasis = 12

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = symm1_c2h2scfsto3gc2v
    restart_file  = symm1_c2h2scfsto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 52090 bytes
  integral cache = 31946662 bytes
  nuclear repulsion energy =   25.3653876497

                  4411 integrals
  iter     1 energy =  -75.8560168042 delta = 4.46668e-01
                  4503 integrals
  iter     2 energy =  -75.8559904673 delta = 6.14643e-06
                  4462 integrals
  iter     3 energy =  -75.8559904683 delta = 2.78569e-06
                  4407 integrals
  iter     4 energy =  -75.8559904681 delta = 1.17537e-06
                  4503 integrals
  iter     5 energy =  -75.8559904688 delta = 5.91778e-07
                  4489 integrals
  iter     6 energy =  -75.8559904689 delta = 1.60219e-06

  HOMO is     1  B1 =  -0.366169
  LUMO is     2  B2 =   0.414674

  total scf energy =  -75.8559904689

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0047611740
       2   C   0.0000000000   0.0000000000  -0.0320248751
       3   C   0.0000000000   0.0000000000   0.0320248751
       4   H   0.0000000000   0.0000000000  -0.0047611740

  Value of the MolecularEnergy:  -75.8559904689


  Gradient of the MolecularEnergy:
      1   -0.0240395219
      2   -0.0145171740

  Function Parameters:
    value_accuracy    = 6.401711e-10 (1.000000e-08) (computed)
    gradient_accuracy = 6.401711e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     1.6500000000]
         2     C [    0.0000000000     0.0000000000     0.5800000000]
         3     C [    0.0000000000     0.0000000000    -0.5800000000]
         4     H [    0.0000000000     0.0000000000    -1.6500000000]
      }
    )
    Atomic Masses:
        1.00783   12.00000   12.00000    1.00783

    Bonds:
      STRE       s1     1.07000    1    2         H-C
      STRE       s2     1.16000    2    3         C-C
      STRE       s3     1.07000    3    4         C-H
    Bends:
      LINIP      b1     0.00000    1    2    3      H-C-C
      LINOP      b2     0.00000    1    2    3      H-C-C
      LINIP      b3     0.00000    2    3    4      C-C-H
      LINOP      b4     0.00000    2    3    4      C-C-H
    Torsions:
      STOR      st1    -0.00000    1    2    3    4   H-C-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 12
    nshell = 6
    nprim  = 18
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.078588  0.921412
      2    C   -0.078588  3.072702  3.005887
      3    C   -0.078588  3.072702  3.005887
      4    H    0.078588  0.921412

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 0 1 1 ]

  The following keywords in "symm1_c2h2scfsto3gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.42 0.44
  NAO:                        0.01 0.01
  calc:                       0.19 0.21
    compute gradient:         0.11 0.13
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.00 0.01
      two electron gradient:  0.09 0.11
        contribution:         0.03 0.05
          start thread:       0.03 0.04
          stop thread:        0.00 0.01
        setup:                0.06 0.06
    vector:                   0.07 0.07
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.04 0.05
        accum:                0.00 0.00
        ao_gmat:              0.01 0.02
          start thread:       0.01 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01
  input:                      0.22 0.22
    vector:                   0.07 0.07
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.05 0.05
        accum:                0.00 0.00
        ao_gmat:              0.03 0.02
          start thread:       0.03 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sat Apr  6 14:16:26 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_c2h2scfsto3gc2v.qci0000644001335200001440000000242010250460754023350 0ustar  cljanssuserstest_basis:
STO-3G
method:
scf
followed:

fzv:

fixed:

test_method:
scf mp2
frequencies:
no
test_molecule_symmetry:
d2h  c2v  cs   c2   ci   c1                          d2h  c2v  cs   c2   ci   c1  

label:
symmetry test series 1
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
test_molecule_fzv:
2    2    2    2    2    2                        4    4    4    4    4    4

state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

test_molecule:
c2h2 c2h2 c2h2 c2h2 c2h2 c2h2                        cub  cub  cub  cub  cub  cub

grid:
default
test_molecule_fzc:
2    2    2    2    2    2                        8    8    8    8    8    8

basis:
STO-3G
checkpoint:
no
restart:
no
cub:
  H   1.404   1.404   1.404
  H  -1.404  -1.404   1.404
  H   1.404  -1.404  -1.404
  H  -1.404   1.404  -1.404
  H  -1.404  -1.404  -1.404
  H   1.404   1.404  -1.404
  H  -1.404   1.404   1.404
  H   1.404  -1.404   1.404
  C   0.776   0.776   0.776
  C  -0.776  -0.776   0.776
  C   0.776  -0.776  -0.776
  C  -0.776   0.776  -0.776
  C  -0.776  -0.776  -0.776
  C   0.776   0.776  -0.776
  C  -0.776   0.776   0.776
  C   0.776  -0.776   0.776

symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_c2h2scfsto3gci.in0000644001335200001440000000305310250460754023106 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 1
% molecule specification
molecule: (
  symmetry = CI
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
     C     [     0.000000000000     0.000000000000     0.580000000000 ]
     C     [     0.000000000000     0.000000000000    -0.580000000000 ]
     H     [     0.000000000000     0.000000000000    -1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_c2h2scfsto3gci.out0000644001335200001440000001775010250460754023320 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:16:26 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             6     6
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      docc = [ 3 4 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             6     6
  Maximum orthogonalization residual = 2.07122
  Minimum orthogonalization residual = 0.115954
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      nuclear repulsion energy =   25.3653876497

                      2503 integrals
      iter     1 energy =  -75.7984057530 delta = 4.66360e-01
                      2552 integrals
      iter     2 energy =  -75.8545168491 delta = 5.32176e-02
                      2501 integrals
      iter     3 energy =  -75.8559619467 delta = 1.03700e-02
                      2557 integrals
      iter     4 energy =  -75.8559903565 delta = 1.63522e-03
                      2558 integrals
      iter     5 energy =  -75.8559904608 delta = 9.35105e-05
                      2559 integrals
      iter     6 energy =  -75.8559904689 delta = 4.30256e-06

      HOMO is     4  Au =  -0.366169
      LUMO is     4  Ag =   0.414674

      total scf energy =  -75.8559904689

  docc = [ 3 4 ]
  nbasis = 12

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = symm1_c2h2scfsto3gci
    restart_file  = symm1_c2h2scfsto3gci.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 52090 bytes
  integral cache = 31946662 bytes
  nuclear repulsion energy =   25.3653876497

                  2503 integrals
  iter     1 energy =  -75.8560168042 delta = 4.64969e-01
                  2559 integrals
  iter     2 energy =  -75.8559904673 delta = 6.66755e-06
                  2537 integrals
  iter     3 energy =  -75.8559904683 delta = 2.98805e-06
                  2501 integrals
  iter     4 energy =  -75.8559904681 delta = 1.28983e-06
                  2559 integrals
  iter     5 energy =  -75.8559904688 delta = 6.36805e-07
                  2551 integrals
  iter     6 energy =  -75.8559904689 delta = 1.76247e-06

  HOMO is     4  Au =  -0.366169
  LUMO is     4  Ag =   0.414674

  total scf energy =  -75.8559904689

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000  -0.0000000000   0.0047611740
       2   C  -0.0000000000  -0.0000000000  -0.0320248751
       3   C   0.0000000000   0.0000000000   0.0320248751
       4   H  -0.0000000000   0.0000000000  -0.0047611740

  Value of the MolecularEnergy:  -75.8559904689


  Gradient of the MolecularEnergy:
      1   -0.0240395219
      2   -0.0145171740

  Function Parameters:
    value_accuracy    = 6.978281e-10 (1.000000e-08) (computed)
    gradient_accuracy = 6.978281e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H2
    molecule: (
      symmetry = ci
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     1.6500000000]
         2     C [    0.0000000000     0.0000000000     0.5800000000]
         3     C [    0.0000000000     0.0000000000    -0.5800000000]
         4     H [    0.0000000000     0.0000000000    -1.6500000000]
      }
    )
    Atomic Masses:
        1.00783   12.00000   12.00000    1.00783

    Bonds:
      STRE       s1     1.07000    1    2         H-C
      STRE       s2     1.16000    2    3         C-C
      STRE       s3     1.07000    3    4         C-H
    Bends:
      LINIP      b1     0.00000    1    2    3      H-C-C
      LINOP      b2     0.00000    1    2    3      H-C-C
      LINIP      b3     0.00000    2    3    4      C-C-H
      LINOP      b4     0.00000    2    3    4      C-C-H
    Torsions:
      STOR      st1    -0.00000    1    2    3    4   H-C-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 12
    nshell = 6
    nprim  = 18
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.078588  0.921412
      2    C   -0.078588  3.072702  3.005887
      3    C   -0.078588  3.072702  3.005887
      4    H    0.078588  0.921412

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 3 4 ]

  The following keywords in "symm1_c2h2scfsto3gci.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.34 0.36
  NAO:                        0.01 0.01
  calc:                       0.15 0.15
    compute gradient:         0.09 0.10
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.07 0.08
        contribution:         0.02 0.03
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        setup:                0.05 0.06
    vector:                   0.06 0.05
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.03 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.17 0.19
    vector:                   0.03 0.05
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.03
        accum:                0.00 0.00
        ao_gmat:              0.02 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sat Apr  6 14:16:26 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_c2h2scfsto3gci.qci0000644001335200001440000000241710250460754023257 0ustar  cljanssuserstest_basis:
STO-3G
method:
scf
followed:

fzv:

fixed:

test_method:
scf mp2
frequencies:
no
test_molecule_symmetry:
d2h  c2v  cs   c2   ci   c1                          d2h  c2v  cs   c2   ci   c1  

label:
symmetry test series 1
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
test_molecule_fzv:
2    2    2    2    2    2                        4    4    4    4    4    4

state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

test_molecule:
c2h2 c2h2 c2h2 c2h2 c2h2 c2h2                        cub  cub  cub  cub  cub  cub

grid:
default
test_molecule_fzc:
2    2    2    2    2    2                        8    8    8    8    8    8

basis:
STO-3G
checkpoint:
no
restart:
no
cub:
  H   1.404   1.404   1.404
  H  -1.404  -1.404   1.404
  H   1.404  -1.404  -1.404
  H  -1.404   1.404  -1.404
  H  -1.404  -1.404  -1.404
  H   1.404   1.404  -1.404
  H  -1.404   1.404   1.404
  H   1.404  -1.404   1.404
  C   0.776   0.776   0.776
  C  -0.776  -0.776   0.776
  C   0.776  -0.776  -0.776
  C  -0.776   0.776  -0.776
  C  -0.776  -0.776  -0.776
  C   0.776   0.776  -0.776
  C  -0.776   0.776   0.776
  C   0.776  -0.776   0.776

symmetry:
ci
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_c2h2scfsto3gcs.in0000644001335200001440000000305310250460754023120 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 1
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
     C     [     0.000000000000     0.000000000000     0.580000000000 ]
     C     [     0.000000000000     0.000000000000    -0.580000000000 ]
     H     [     0.000000000000     0.000000000000    -1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_c2h2scfsto3gcs.out0000644001335200001440000001775010250460754023332 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:16:26 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             6     6
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      docc = [ 5 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             6     6
  Maximum orthogonalization residual = 2.07122
  Minimum orthogonalization residual = 0.115954
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      nuclear repulsion energy =   25.3653876497

                      2503 integrals
      iter     1 energy =  -75.7984057530 delta = 4.66360e-01
                      2552 integrals
      iter     2 energy =  -75.8545168491 delta = 5.32176e-02
                      2501 integrals
      iter     3 energy =  -75.8559619467 delta = 1.03700e-02
                      2557 integrals
      iter     4 energy =  -75.8559903565 delta = 1.63522e-03
                      2558 integrals
      iter     5 energy =  -75.8559904608 delta = 9.35105e-05
                      2559 integrals
      iter     6 energy =  -75.8559904689 delta = 4.30256e-06

      HOMO is     4  A' =  -0.366169
      LUMO is     3  A" =   0.414674

      total scf energy =  -75.8559904689

  docc = [ 5 2 ]
  nbasis = 12

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = symm1_c2h2scfsto3gcs
    restart_file  = symm1_c2h2scfsto3gcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 52090 bytes
  integral cache = 31946662 bytes
  nuclear repulsion energy =   25.3653876497

                  2503 integrals
  iter     1 energy =  -75.8560168042 delta = 4.64969e-01
                  2559 integrals
  iter     2 energy =  -75.8559904673 delta = 6.66755e-06
                  2537 integrals
  iter     3 energy =  -75.8559904683 delta = 2.98805e-06
                  2501 integrals
  iter     4 energy =  -75.8559904681 delta = 1.28983e-06
                  2559 integrals
  iter     5 energy =  -75.8559904688 delta = 6.36805e-07
                  2551 integrals
  iter     6 energy =  -75.8559904689 delta = 1.76247e-06

  HOMO is     4  A' =  -0.366169
  LUMO is     3  A" =   0.414674

  total scf energy =  -75.8559904689

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H  -0.0000000000  -0.0000000000   0.0047611740
       2   C   0.0000000000   0.0000000000  -0.0320248751
       3   C   0.0000000000   0.0000000000   0.0320248751
       4   H  -0.0000000000  -0.0000000000  -0.0047611740

  Value of the MolecularEnergy:  -75.8559904689


  Gradient of the MolecularEnergy:
      1   -0.0240395219
      2   -0.0145171740

  Function Parameters:
    value_accuracy    = 6.978258e-10 (1.000000e-08) (computed)
    gradient_accuracy = 6.978258e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H2
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     1.6500000000]
         2     C [    0.0000000000     0.0000000000     0.5800000000]
         3     C [    0.0000000000     0.0000000000    -0.5800000000]
         4     H [    0.0000000000     0.0000000000    -1.6500000000]
      }
    )
    Atomic Masses:
        1.00783   12.00000   12.00000    1.00783

    Bonds:
      STRE       s1     1.07000    1    2         H-C
      STRE       s2     1.16000    2    3         C-C
      STRE       s3     1.07000    3    4         C-H
    Bends:
      LINIP      b1     0.00000    1    2    3      H-C-C
      LINOP      b2     0.00000    1    2    3      H-C-C
      LINIP      b3     0.00000    2    3    4      C-C-H
      LINOP      b4     0.00000    2    3    4      C-C-H
    Torsions:
      STOR      st1    -0.00000    1    2    3    4   H-C-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 12
    nshell = 6
    nprim  = 18
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.078588  0.921412
      2    C   -0.078588  3.072702  3.005887
      3    C   -0.078588  3.072702  3.005887
      4    H    0.078588  0.921412

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 2 ]

  The following keywords in "symm1_c2h2scfsto3gcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.34 0.35
  NAO:                        0.01 0.01
  calc:                       0.14 0.15
    compute gradient:         0.10 0.10
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.08 0.08
        contribution:         0.02 0.03
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        setup:                0.06 0.06
    vector:                   0.04 0.05
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.18 0.19
    vector:                   0.04 0.04
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sat Apr  6 14:16:27 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_c2h2scfsto3gcs.qci0000644001335200001440000000241710250460754023271 0ustar  cljanssuserstest_basis:
STO-3G
method:
scf
followed:

fzv:

fixed:

test_method:
scf mp2
frequencies:
no
test_molecule_symmetry:
d2h  c2v  cs   c2   ci   c1                          d2h  c2v  cs   c2   ci   c1  

label:
symmetry test series 1
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
test_molecule_fzv:
2    2    2    2    2    2                        4    4    4    4    4    4

state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

test_molecule:
c2h2 c2h2 c2h2 c2h2 c2h2 c2h2                        cub  cub  cub  cub  cub  cub

grid:
default
test_molecule_fzc:
2    2    2    2    2    2                        8    8    8    8    8    8

basis:
STO-3G
checkpoint:
no
restart:
no
cub:
  H   1.404   1.404   1.404
  H  -1.404  -1.404   1.404
  H   1.404  -1.404  -1.404
  H  -1.404   1.404  -1.404
  H  -1.404  -1.404  -1.404
  H   1.404   1.404  -1.404
  H  -1.404   1.404   1.404
  H   1.404  -1.404   1.404
  C   0.776   0.776   0.776
  C  -0.776  -0.776   0.776
  C   0.776  -0.776  -0.776
  C  -0.776   0.776  -0.776
  C  -0.776  -0.776  -0.776
  C   0.776   0.776  -0.776
  C  -0.776   0.776   0.776
  C   0.776  -0.776   0.776

symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_c2h2scfsto3gd2h.in0000644001335200001440000000305410250460754023171 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
     C     [     0.000000000000     0.000000000000     0.580000000000 ]
     C     [     0.000000000000     0.000000000000    -0.580000000000 ]
     H     [     0.000000000000     0.000000000000    -1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_c2h2scfsto3gd2h.out0000644001335200001440000002013010250460754023364 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:16:27 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     1     0     4     1     1
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      docc = [ 3 0 0 0 0 2 1 1 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     1     1     0     4     1     1
  Maximum orthogonalization residual = 2.07122
  Minimum orthogonalization residual = 0.115954
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      nuclear repulsion energy =   25.3653876497

                      2503 integrals
      iter     1 energy =  -75.7984057530 delta = 4.66360e-01
                      2552 integrals
      iter     2 energy =  -75.8545168491 delta = 5.32176e-02
                      2501 integrals
      iter     3 energy =  -75.8559619467 delta = 1.03700e-02
                      2557 integrals
      iter     4 energy =  -75.8559903565 delta = 1.63522e-03
                      2558 integrals
      iter     5 energy =  -75.8559904608 delta = 9.35105e-05
                      2559 integrals
      iter     6 energy =  -75.8559904689 delta = 4.30256e-06

      HOMO is     1 B2u =  -0.366169
      LUMO is     1 B2g =   0.414674

      total scf energy =  -75.8559904689

  docc = [ 3 0 0 0 0 2 1 1 ]
  nbasis = 12

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = symm1_c2h2scfsto3gd2h
    restart_file  = symm1_c2h2scfsto3gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 52090 bytes
  integral cache = 31946662 bytes
  nuclear repulsion energy =   25.3653876497

                  2503 integrals
  iter     1 energy =  -75.8560168042 delta = 4.64969e-01
                  2559 integrals
  iter     2 energy =  -75.8559904673 delta = 6.66755e-06
                  2537 integrals
  iter     3 energy =  -75.8559904683 delta = 2.98805e-06
                  2501 integrals
  iter     4 energy =  -75.8559904681 delta = 1.28983e-06
                  2559 integrals
  iter     5 energy =  -75.8559904688 delta = 6.36805e-07
                  2551 integrals
  iter     6 energy =  -75.8559904689 delta = 1.76247e-06

  HOMO is     1 B2u =  -0.366169
  LUMO is     1 B2g =   0.414674

  total scf energy =  -75.8559904689

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0047611740
       2   C   0.0000000000   0.0000000000  -0.0320248751
       3   C   0.0000000000   0.0000000000   0.0320248751
       4   H   0.0000000000   0.0000000000  -0.0047611740

  Value of the MolecularEnergy:  -75.8559904689


  Gradient of the MolecularEnergy:
      1   -0.0240395219
      2   -0.0145171740

  Function Parameters:
    value_accuracy    = 6.978247e-10 (1.000000e-08) (computed)
    gradient_accuracy = 6.978247e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     1.6500000000]
         2     C [    0.0000000000     0.0000000000     0.5800000000]
         3     C [    0.0000000000     0.0000000000    -0.5800000000]
         4     H [    0.0000000000     0.0000000000    -1.6500000000]
      }
    )
    Atomic Masses:
        1.00783   12.00000   12.00000    1.00783

    Bonds:
      STRE       s1     1.07000    1    2         H-C
      STRE       s2     1.16000    2    3         C-C
      STRE       s3     1.07000    3    4         C-H
    Bends:
      LINIP      b1     0.00000    1    2    3      H-C-C
      LINOP      b2     0.00000    1    2    3      H-C-C
      LINIP      b3     0.00000    2    3    4      C-C-H
      LINOP      b4     0.00000    2    3    4      C-C-H
    Torsions:
      STOR      st1    -0.00000    1    2    3    4   H-C-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 12
    nshell = 6
    nprim  = 18
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.078588  0.921412
      2    C   -0.078588  3.072702  3.005887
      3    C   -0.078588  3.072702  3.005887
      4    H    0.078588  0.921412

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 3 0 0 0 0 2 1 1 ]

  The following keywords in "symm1_c2h2scfsto3gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.44 0.45
  NAO:                        0.02 0.01
  calc:                       0.19 0.20
    compute gradient:         0.10 0.11
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  0.08 0.08
        contribution:         0.02 0.03
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        setup:                0.06 0.06
    vector:                   0.09 0.09
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.05 0.01
      fock:                   0.01 0.05
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.02
        sum:                  0.00 0.00
        symm:                 0.00 0.02
  input:                      0.23 0.24
    vector:                   0.08 0.08
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.04 0.01
      fock:                   0.02 0.05
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.02
        sum:                  0.00 0.00
        symm:                 0.01 0.02

  End Time: Sat Apr  6 14:16:27 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_c2h2scfsto3gd2h.qci0000644001335200001440000000242010250460754023333 0ustar  cljanssuserstest_basis:
STO-3G
method:
scf
followed:

fzv:

fixed:

test_method:
scf mp2
frequencies:
no
test_molecule_symmetry:
d2h  c2v  cs   c2   ci   c1                          d2h  c2v  cs   c2   ci   c1  

label:
symmetry test series 1
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
test_molecule_fzv:
2    2    2    2    2    2                        4    4    4    4    4    4

state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

test_molecule:
c2h2 c2h2 c2h2 c2h2 c2h2 c2h2                        cub  cub  cub  cub  cub  cub

grid:
default
test_molecule_fzc:
2    2    2    2    2    2                        8    8    8    8    8    8

basis:
STO-3G
checkpoint:
no
restart:
no
cub:
  H   1.404   1.404   1.404
  H  -1.404  -1.404   1.404
  H   1.404  -1.404  -1.404
  H  -1.404   1.404  -1.404
  H  -1.404  -1.404  -1.404
  H   1.404   1.404  -1.404
  H  -1.404   1.404   1.404
  H   1.404  -1.404   1.404
  C   0.776   0.776   0.776
  C  -0.776  -0.776   0.776
  C   0.776  -0.776  -0.776
  C  -0.776   0.776  -0.776
  C  -0.776  -0.776  -0.776
  C   0.776   0.776  -0.776
  C  -0.776   0.776   0.776
  C   0.776  -0.776   0.776

symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_cubmp284sto3gc1.in0000644001335200001440000000504110250460754023127 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 1
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     H     [     1.404000000000     1.404000000000     1.404000000000 ]
     H     [    -1.404000000000    -1.404000000000     1.404000000000 ]
     H     [     1.404000000000    -1.404000000000    -1.404000000000 ]
     H     [    -1.404000000000     1.404000000000    -1.404000000000 ]
     H     [    -1.404000000000    -1.404000000000    -1.404000000000 ]
     H     [     1.404000000000     1.404000000000    -1.404000000000 ]
     H     [    -1.404000000000     1.404000000000     1.404000000000 ]
     H     [     1.404000000000    -1.404000000000     1.404000000000 ]
     C     [     0.776000000000     0.776000000000     0.776000000000 ]
     C     [    -0.776000000000    -0.776000000000     0.776000000000 ]
     C     [     0.776000000000    -0.776000000000    -0.776000000000 ]
     C     [    -0.776000000000     0.776000000000    -0.776000000000 ]
     C     [    -0.776000000000    -0.776000000000    -0.776000000000 ]
     C     [     0.776000000000     0.776000000000    -0.776000000000 ]
     C     [    -0.776000000000     0.776000000000     0.776000000000 ]
     C     [     0.776000000000    -0.776000000000     0.776000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 8
    nfzv = 4
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_cubmp284sto3gc1.out0000644001335200001440000005656010250460754023344 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:16:27 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 116 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 42 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 28 ]
      nbasis = 48

  CLSCF::init: total charge = 0

  docc = [ 28 ]
  nbasis = 48
  Using symmetric orthogonalization.
  n(SO):            48
  Maximum orthogonalization residual = 3.1974
  Minimum orthogonalization residual = 0.16589

  Molecular formula C8H8

  MPQC options:
    matrixkit     = 
    filename      = symm1_cubmp284sto3gc1
    restart_file  = symm1_cubmp284sto3gc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    48784 Bytes
  Total memory used per node:     10629776 Bytes
  Memory required for one pass:   10629776 Bytes
  Minimum memory required:        583184 Bytes
  Batch size:                     20
   npass  rest  nbasis  nshell  nfuncmax
    1      0     48       24       4  
   nocc   nvir   nfzc   nfzv
    28     20     8      4   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 597256 bytes
  integral cache = 31383928 bytes
  Using symmetric orthogonalization.
  n(SO):            48
  Maximum orthogonalization residual = 3.1974
  Minimum orthogonalization residual = 0.16589
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 597256 bytes
      integral cache = 31383928 bytes
      Starting from core Hamiltonian guess

      nuclear repulsion energy =  370.7642087535

                    618288 integrals
      iter     1 energy = -302.6043980693 delta = 2.31071e-01
                    688554 integrals
      iter     2 energy = -303.7280142656 delta = 5.43481e-02
                    636080 integrals
      iter     3 energy = -303.7785928090 delta = 1.60707e-02
                    712546 integrals
      iter     4 energy = -303.7806018365 delta = 4.32824e-03
                    723876 integrals
      iter     5 energy = -303.7806137908 delta = 3.43333e-04
                    630186 integrals
      iter     6 energy = -303.7806151180 delta = 3.90380e-05
                    731474 integrals
      iter     7 energy = -303.7806141568 delta = 4.41945e-06

      HOMO is    28   A =  -0.341422
      LUMO is    29   A =   0.482080

      total scf energy = -303.7806141568

  nuclear repulsion energy =  370.7642087535

                620464 integrals
  iter     1 energy = -303.7848973627 delta = 2.39768e-01
                717300 integrals
  iter     2 energy = -303.7804452137 delta = 1.08607e-03
                676030 integrals
  iter     3 energy = -303.7805651787 delta = 4.81054e-04
                652046 integrals
  iter     4 energy = -303.7805956232 delta = 2.08770e-04
                724648 integrals
  iter     5 energy = -303.7806026399 delta = 1.05837e-04
                662866 integrals
  iter     6 energy = -303.7806063527 delta = 5.04482e-05
                696594 integrals
  iter     7 energy = -303.7806144431 delta = 2.42967e-04
                733878 integrals
  iter     8 energy = -303.7806141568 delta = 5.88544e-07
                670122 integrals
  iter     9 energy = -303.7806141557 delta = 2.92769e-07
                734982 integrals
  iter    10 energy = -303.7806141568 delta = 4.25369e-08

  HOMO is    28   A =  -0.341422
  LUMO is    29   A =   0.482080

  total scf energy = -303.7806141568
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.

  WARNING: MBPT2: gap between frozen and active virtual orbitals is 0.134653 au


  Memory used for integral intermediates: 1246184 Bytes
  Memory used for integral storage:       10110804 Bytes
  Size of global distributed array:       10321920 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  0.7% complete
    working on shell pair (  7   2), 10.7% complete
    working on shell pair ( 10   5), 20.7% complete
    working on shell pair ( 12  12), 30.7% complete
    working on shell pair ( 15   0), 40.7% complete
    working on shell pair ( 16  14), 50.7% complete
    working on shell pair ( 18   9), 60.7% complete
    working on shell pair ( 20   0), 70.7% complete
    working on shell pair ( 21   9), 80.7% complete
    working on shell pair ( 22  17), 90.7% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  0.7% complete
    working on shell pair (  7   2), 10.7% complete
    working on shell pair ( 10   5), 20.7% complete
    working on shell pair ( 12  12), 30.7% complete
    working on shell pair ( 15   0), 40.7% complete
    working on shell pair ( 16  14), 50.7% complete
    working on shell pair ( 18   9), 60.7% complete
    working on shell pair ( 20   0), 70.7% complete
    working on shell pair ( 21   9), 80.7% complete
    working on shell pair ( 22  17), 90.7% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.02508355 25   A 25   A -> 35   A 35   A (+-+-)
     2  -0.02132695 23   A 23   A -> 34   A 34   A (+-+-)
     3  -0.01954157 23   A 23   A -> 33   A 33   A (+-+-)
     4  -0.01694368 24   A 24   A -> 43   A 43   A (+-+-)
     5  -0.01681291 27   A 27   A -> 30   A 30   A (+-+-)
     6  -0.01672271 21   A 21   A -> 29   A 29   A (+-+-)
     7  -0.01648364 25   A 25   A -> 29   A 29   A (+-+-)
     8  -0.01646639 28   A 28   A -> 29   A 29   A (+-+-)
     9  -0.01590825 26   A 26   A -> 31   A 31   A (+-+-)
    10  -0.01578497 24   A 24   A -> 35   A 35   A (+-+-)

  RHF energy [au]:                   -303.780614156842
  MP2 correlation energy [au]:         -0.288087024555
  MP2 energy [au]:                   -304.068701181397

  D1(MP2)                =   0.00662558
  S2 matrix 1-norm       =   0.00857713
  S2 matrix inf-norm     =   0.01420363
  S2 diagnostic          =   0.00196912

  Largest S2 values (unique determinants):
     1   0.00528624 20   A -> 29   A
     2   0.00425725 18   A -> 31   A
     3   0.00425116 19   A -> 30   A
     4  -0.00330126 18   A -> 37   A
     5  -0.00316169 19   A -> 31   A
     6   0.00314457 18   A -> 30   A
     7   0.00273967 19   A -> 38   A
     8  -0.00271566 20   A -> 36   A
     9  -0.00257014 20   A -> 38   A
    10   0.00211178 17   A -> 42   A

  D2(MP1) =   0.10126052

  CPHF: iter =  1 rms(P) = 0.0078864202 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003893900 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000206780 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000009317 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000000646 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000000026 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   H  -0.0002215422  -0.0002215422  -0.0002215422
       2   H   0.0002215422   0.0002215422  -0.0002215422
       3   H  -0.0002215422   0.0002215422   0.0002215422
       4   H   0.0002215422  -0.0002215422   0.0002215422
       5   H   0.0002215422   0.0002215422   0.0002215422
       6   H  -0.0002215422  -0.0002215422   0.0002215422
       7   H   0.0002215422  -0.0002215422  -0.0002215422
       8   H  -0.0002215422   0.0002215422  -0.0002215422
       9   C  -0.0257514301  -0.0257514301  -0.0257514301
      10   C   0.0257514301   0.0257514301  -0.0257514301
      11   C  -0.0257514301   0.0257514301   0.0257514301
      12   C   0.0257514301  -0.0257514301   0.0257514301
      13   C   0.0257514301   0.0257514301   0.0257514301
      14   C  -0.0257514301  -0.0257514301   0.0257514301
      15   C   0.0257514301  -0.0257514301  -0.0257514301
      16   C  -0.0257514301   0.0257514301  -0.0257514301

  Value of the MolecularEnergy: -304.0687011814


  Gradient of the MolecularEnergy:
      1    0.0628530845
      2   -0.0643879739

  MBPT2:
    Function Parameters:
      value_accuracy    = 1.454890e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: C8H8
      molecule: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    1.4040000000     1.4040000000     1.4040000000]
           2     H [   -1.4040000000    -1.4040000000     1.4040000000]
           3     H [    1.4040000000    -1.4040000000    -1.4040000000]
           4     H [   -1.4040000000     1.4040000000    -1.4040000000]
           5     H [   -1.4040000000    -1.4040000000    -1.4040000000]
           6     H [    1.4040000000     1.4040000000    -1.4040000000]
           7     H [   -1.4040000000     1.4040000000     1.4040000000]
           8     H [    1.4040000000    -1.4040000000     1.4040000000]
           9     C [    0.7760000000     0.7760000000     0.7760000000]
          10     C [   -0.7760000000    -0.7760000000     0.7760000000]
          11     C [    0.7760000000    -0.7760000000    -0.7760000000]
          12     C [   -0.7760000000     0.7760000000    -0.7760000000]
          13     C [   -0.7760000000    -0.7760000000    -0.7760000000]
          14     C [    0.7760000000     0.7760000000    -0.7760000000]
          15     C [   -0.7760000000     0.7760000000     0.7760000000]
          16     C [    0.7760000000    -0.7760000000     0.7760000000]
        }
      )
      Atomic Masses:
          1.00783    1.00783    1.00783    1.00783    1.00783
          1.00783    1.00783    1.00783   12.00000   12.00000
         12.00000   12.00000   12.00000   12.00000   12.00000
         12.00000

      Bonds:
        STRE       s1     1.08773    1    9         H-C
        STRE       s2     1.08773    2   10         H-C
        STRE       s3     1.08773    3   11         H-C
        STRE       s4     1.08773    4   12         H-C
        STRE       s5     1.08773    5   13         H-C
        STRE       s6     1.55200   10   13         C-C
        STRE       s7     1.55200   11   13         C-C
        STRE       s8     1.55200   12   13         C-C
        STRE       s9     1.08773    6   14         H-C
        STRE      s10     1.55200    9   14         C-C
        STRE      s11     1.55200   11   14         C-C
        STRE      s12     1.55200   12   14         C-C
        STRE      s13     1.08773    7   15         H-C
        STRE      s14     1.55200    9   15         C-C
        STRE      s15     1.55200   10   15         C-C
        STRE      s16     1.55200   12   15         C-C
        STRE      s17     1.08773    8   16         H-C
        STRE      s18     1.55200    9   16         C-C
        STRE      s19     1.55200   10   16         C-C
        STRE      s20     1.55200   11   16         C-C
      Bends:
        BEND       b1   125.26439    6   14    9      H-C-C
        BEND       b2   125.26439    7   15    9      H-C-C
        BEND       b3   125.26439    8   16    9      H-C-C
        BEND       b4   125.26439    5   13   10      H-C-C
        BEND       b5   125.26439    7   15   10      H-C-C
        BEND       b6    90.00000    9   15   10      C-C-C
        BEND       b7   125.26439    8   16   10      H-C-C
        BEND       b8    90.00000    9   16   10      C-C-C
        BEND       b9   125.26439    5   13   11      H-C-C
        BEND      b10    90.00000   10   13   11      C-C-C
        BEND      b11   125.26439    6   14   11      H-C-C
        BEND      b12    90.00000    9   14   11      C-C-C
        BEND      b13   125.26439    8   16   11      H-C-C
        BEND      b14    90.00000    9   16   11      C-C-C
        BEND      b15    90.00000   10   16   11      C-C-C
        BEND      b16   125.26439    5   13   12      H-C-C
        BEND      b17    90.00000   10   13   12      C-C-C
        BEND      b18    90.00000   11   13   12      C-C-C
        BEND      b19   125.26439    6   14   12      H-C-C
        BEND      b20    90.00000    9   14   12      C-C-C
        BEND      b21    90.00000   11   14   12      C-C-C
        BEND      b22   125.26439    7   15   12      H-C-C
        BEND      b23    90.00000    9   15   12      C-C-C
        BEND      b24    90.00000   10   15   12      C-C-C
        BEND      b25   125.26439    2   10   13      H-C-C
        BEND      b26   125.26439    3   11   13      H-C-C
        BEND      b27   125.26439    4   12   13      H-C-C
        BEND      b28   125.26439    1    9   14      H-C-C
        BEND      b29   125.26439    3   11   14      H-C-C
        BEND      b30    90.00000   13   11   14      C-C-C
        BEND      b31   125.26439    4   12   14      H-C-C
        BEND      b32    90.00000   13   12   14      C-C-C
        BEND      b33   125.26439    1    9   15      H-C-C
        BEND      b34    90.00000   14    9   15      C-C-C
        BEND      b35   125.26439    2   10   15      H-C-C
        BEND      b36    90.00000   13   10   15      C-C-C
        BEND      b37   125.26439    4   12   15      H-C-C
        BEND      b38    90.00000   13   12   15      C-C-C
        BEND      b39    90.00000   14   12   15      C-C-C
        BEND      b40   125.26439    1    9   16      H-C-C
        BEND      b41    90.00000   14    9   16      C-C-C
        BEND      b42    90.00000   15    9   16      C-C-C
        BEND      b43   125.26439    2   10   16      H-C-C
        BEND      b44    90.00000   13   10   16      C-C-C
        BEND      b45    90.00000   15   10   16      C-C-C
        BEND      b46   125.26439    3   11   16      H-C-C
        BEND      b47    90.00000   13   11   16      C-C-C
        BEND      b48    90.00000   14   11   16      C-C-C
      Torsions:
        TORS       t1    90.00000   15   10   13   11   C-C-C-C
        TORS       t2    -0.00000   16   10   13   11   C-C-C-C
        TORS       t3    -0.00000   15   10   13   12   C-C-C-C
        TORS       t4   -90.00000   16   10   13   12   C-C-C-C
        TORS       t5   -90.00000   14   11   13   10   C-C-C-C
        TORS       t6    -0.00000   16   11   13   10   C-C-C-C
        TORS       t7    -0.00000   14   11   13   12   C-C-C-C
        TORS       t8    90.00000   16   11   13   12   C-C-C-C
        TORS       t9    90.00000   14   12   13   10   C-C-C-C
        TORS      t10    -0.00000   15   12   13   10   C-C-C-C
        TORS      t11    -0.00000   14   12   13   11   C-C-C-C
        TORS      t12   -90.00000   15   12   13   11   C-C-C-C
        TORS      t13   -90.00000   15    9   14   11   C-C-C-C
        TORS      t14    -0.00000   16    9   14   11   C-C-C-C
        TORS      t15    -0.00000   15    9   14   12   C-C-C-C
        TORS      t16    90.00000   16    9   14   12   C-C-C-C
        TORS      t17    90.00000   13   11   14    9   C-C-C-C
        TORS      t18    -0.00000   16   11   14    9   C-C-C-C
        TORS      t19    -0.00000   13   11   14   12   C-C-C-C
        TORS      t20   -90.00000   16   11   14   12   C-C-C-C
        TORS      t21   -90.00000   13   12   14    9   C-C-C-C
        TORS      t22    -0.00000   15   12   14    9   C-C-C-C
        TORS      t23    -0.00000   13   12   14   11   C-C-C-C
        TORS      t24    90.00000   15   12   14   11   C-C-C-C
        TORS      t25    90.00000   14    9   15   10   C-C-C-C
        TORS      t26    -0.00000   16    9   15   10   C-C-C-C
        TORS      t27    -0.00000   14    9   15   12   C-C-C-C
        TORS      t28   -90.00000   16    9   15   12   C-C-C-C
        TORS      t29   -90.00000   13   10   15    9   C-C-C-C
        TORS      t30    -0.00000   16   10   15    9   C-C-C-C
        TORS      t31    -0.00000   13   10   15   12   C-C-C-C
        TORS      t32    90.00000   16   10   15   12   C-C-C-C
        TORS      t33    90.00000   13   12   15    9   C-C-C-C
        TORS      t34    -0.00000   14   12   15    9   C-C-C-C
        TORS      t35    -0.00000   13   12   15   10   C-C-C-C
        TORS      t36   -90.00000   14   12   15   10   C-C-C-C
        TORS      t37   -90.00000   14    9   16   10   C-C-C-C
        TORS      t38    -0.00000   15    9   16   10   C-C-C-C
        TORS      t39    -0.00000   14    9   16   11   C-C-C-C
        TORS      t40    90.00000   15    9   16   11   C-C-C-C
        TORS      t41    90.00000   13   10   16    9   C-C-C-C
        TORS      t42    -0.00000   15   10   16    9   C-C-C-C
        TORS      t43    -0.00000   13   10   16   11   C-C-C-C
        TORS      t44   -90.00000   15   10   16   11   C-C-C-C
        TORS      t45   -90.00000   13   11   16    9   C-C-C-C
        TORS      t46    -0.00000   14   11   16    9   C-C-C-C
        TORS      t47    -0.00000   13   11   16   10   C-C-C-C
        TORS      t48    90.00000   14   11   16   10   C-C-C-C

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 48
      nshell = 24
      nprim  = 72
      name = "STO-3G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 1.454890e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: C8H8
        molecule: (
          symmetry = c1
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     H [    1.4040000000     1.4040000000     1.4040000000]
             2     H [   -1.4040000000    -1.4040000000     1.4040000000]
             3     H [    1.4040000000    -1.4040000000    -1.4040000000]
             4     H [   -1.4040000000     1.4040000000    -1.4040000000]
             5     H [   -1.4040000000    -1.4040000000    -1.4040000000]
             6     H [    1.4040000000     1.4040000000    -1.4040000000]
             7     H [   -1.4040000000     1.4040000000     1.4040000000]
             8     H [    1.4040000000    -1.4040000000     1.4040000000]
             9     C [    0.7760000000     0.7760000000     0.7760000000]
            10     C [   -0.7760000000    -0.7760000000     0.7760000000]
            11     C [    0.7760000000    -0.7760000000    -0.7760000000]
            12     C [   -0.7760000000     0.7760000000    -0.7760000000]
            13     C [   -0.7760000000    -0.7760000000    -0.7760000000]
            14     C [    0.7760000000     0.7760000000    -0.7760000000]
            15     C [   -0.7760000000     0.7760000000     0.7760000000]
            16     C [    0.7760000000    -0.7760000000     0.7760000000]
          }
        )
        Atomic Masses:
            1.00783    1.00783    1.00783    1.00783    1.00783
            1.00783    1.00783    1.00783   12.00000   12.00000
           12.00000   12.00000   12.00000   12.00000   12.00000
           12.00000

      GaussianBasisSet:
        nbasis = 48
        nshell = 24
        nprim  = 72
        name = "STO-3G"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0.0000000000
        ndocc = 28
        docc = [ 28 ]


  The following keywords in "symm1_cubmp284sto3gc1.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                         CPU  Wall
mpqc:                                  57.20 70.91
  calc:                                56.84 70.53
    mp2-mem:                           56.84 70.53
      Laj:                              2.66  2.91
        make_gmat for Laj:              2.60  2.85
          gmat:                         2.60  2.85
      Pab and Wab:                      0.00  0.00
      Pkj and Wkj:                      2.35  2.59
        make_gmat for Wkj:              2.29  2.54
          gmat:                         2.29  2.54
      cphf:                            12.00 13.03
        gmat:                          11.99 13.02
      hcore contrib.:                   0.68  0.69
      mp2 passes:                      20.92 26.62
        1. q.b.t.:                      0.08  0.07
        2. q.b.t.:                      0.15  0.15
        3. q.t.:                        0.43  0.43
        3.qbt+4.qbt+non-sep contrib.:  12.88 17.68
        4. q.t.:                        0.27  0.28
        Pab and Wab:                    0.09  0.09
        Pkj and Wkj:                    0.16  0.16
        Waj and Laj:                    0.12  0.13
        compute ecorr:                  0.02  0.02
        divide (ia|jb)'s:               0.01  0.01
        erep+1.qt+2.qt:                 6.68  7.58
      overlap contrib.:                 0.08  0.08
      sep 2PDM contrib.:                9.78 15.93
      vector:                           7.44  7.75
        density:                        0.01  0.01
        evals:                          0.05  0.06
        extrap:                         0.05  0.05
        fock:                           3.52  3.67
          accum:                        0.00  0.00
          ao_gmat:                      3.51  3.65
            start thread:               3.51  3.51
            stop thread:                0.00  0.14
          init pmax:                    0.00  0.00
          local data:                   0.01  0.01
          setup:                        0.00  0.00
          sum:                          0.00  0.00
          symm:                         0.00  0.01
        vector:                         3.51  3.68
          density:                      0.01  0.01
          evals:                        0.05  0.04
          extrap:                       0.02  0.03
          fock:                         3.15  3.33
            accum:                      0.00  0.00
            ao_gmat:                    3.14  3.32
              start thread:             3.14  3.15
              stop thread:              0.00  0.17
            init pmax:                  0.00  0.00
            local data:                 0.01  0.00
            setup:                      0.00  0.00
            sum:                        0.00  0.00
            symm:                       0.00  0.01
  input:                                0.34  0.35

  End Time: Sat Apr  6 14:17:38 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_cubmp284sto3gc1.qci0000644001335200001440000000317510250460754023303 0ustar  cljanssuserstest_basis:
STO-3G
method:
mp2
followed:

fzv:
4
fixed:

test_method:
scf mp2
frequencies:
no
test_molecule_symmetry:
d2h  c2v  cs   c2   ci   c1                          d2h  c2v  cs   c2   ci   c1  

label:
symmetry test series 1
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
test_molecule_fzv:
2    2    2    2    2    2                        4    4    4    4    4    4

state:
1
optimize:
no
docc:
auto
fzc:
8
molecule:
  H   1.404   1.404   1.404
  H  -1.404  -1.404   1.404
  H   1.404  -1.404  -1.404
  H  -1.404   1.404  -1.404
  H  -1.404  -1.404  -1.404
  H   1.404   1.404  -1.404
  H  -1.404   1.404   1.404
  H   1.404  -1.404   1.404
  C   0.776   0.776   0.776
  C  -0.776  -0.776   0.776
  C   0.776  -0.776  -0.776
  C  -0.776   0.776  -0.776
  C  -0.776  -0.776  -0.776
  C   0.776   0.776  -0.776
  C  -0.776   0.776   0.776
  C   0.776  -0.776   0.776

test_molecule:
c2h2 c2h2 c2h2 c2h2 c2h2 c2h2                        cub  cub  cub  cub  cub  cub

grid:
default
test_molecule_fzc:
2    2    2    2    2    2                        8    8    8    8    8    8

basis:
STO-3G
checkpoint:
no
restart:
no
cub:
  H   1.404   1.404   1.404
  H  -1.404  -1.404   1.404
  H   1.404  -1.404  -1.404
  H  -1.404   1.404  -1.404
  H  -1.404  -1.404  -1.404
  H   1.404   1.404  -1.404
  H  -1.404   1.404   1.404
  H   1.404  -1.404   1.404
  C   0.776   0.776   0.776
  C  -0.776  -0.776   0.776
  C   0.776  -0.776  -0.776
  C  -0.776   0.776  -0.776
  C  -0.776  -0.776  -0.776
  C   0.776   0.776  -0.776
  C  -0.776   0.776   0.776
  C   0.776  -0.776   0.776

symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_cubmp284sto3gc2.in0000644001335200001440000000504110250460754023130 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 1
% molecule specification
molecule: (
  symmetry = C2
  unit = angstrom
  { atoms geometry } = {
     H     [     1.404000000000     1.404000000000     1.404000000000 ]
     H     [    -1.404000000000    -1.404000000000     1.404000000000 ]
     H     [     1.404000000000    -1.404000000000    -1.404000000000 ]
     H     [    -1.404000000000     1.404000000000    -1.404000000000 ]
     H     [    -1.404000000000    -1.404000000000    -1.404000000000 ]
     H     [     1.404000000000     1.404000000000    -1.404000000000 ]
     H     [    -1.404000000000     1.404000000000     1.404000000000 ]
     H     [     1.404000000000    -1.404000000000     1.404000000000 ]
     C     [     0.776000000000     0.776000000000     0.776000000000 ]
     C     [    -0.776000000000    -0.776000000000     0.776000000000 ]
     C     [     0.776000000000    -0.776000000000    -0.776000000000 ]
     C     [    -0.776000000000     0.776000000000    -0.776000000000 ]
     C     [    -0.776000000000    -0.776000000000    -0.776000000000 ]
     C     [     0.776000000000     0.776000000000    -0.776000000000 ]
     C     [    -0.776000000000     0.776000000000     0.776000000000 ]
     C     [     0.776000000000    -0.776000000000     0.776000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 8
    nfzv = 4
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_cubmp284sto3gc2.out0000644001335200001440000005704010250460754023337 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:17:38 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 116 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 42 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):            24    24
      Maximum orthogonalization residual = 3.1974
      Minimum orthogonalization residual = 0.16589
      docc = [ 14 14 ]
      nbasis = 48

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):            24    24
  Maximum orthogonalization residual = 3.1974
  Minimum orthogonalization residual = 0.16589
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 597256 bytes
      integral cache = 31383928 bytes
      nuclear repulsion energy =  370.7642087535

                    312734 integrals
      iter     1 energy = -302.6043980693 delta = 2.31257e-01
                    348190 integrals
      iter     2 energy = -303.7280142656 delta = 5.47757e-02
                    321790 integrals
      iter     3 energy = -303.7785926131 delta = 1.62010e-02
                    360194 integrals
      iter     4 energy = -303.7806019119 delta = 4.36861e-03
                    365928 integrals
      iter     5 energy = -303.7806137909 delta = 3.43414e-04
                    318782 integrals
      iter     6 energy = -303.7806151142 delta = 3.94010e-05
                    369734 integrals
      iter     7 energy = -303.7806141568 delta = 4.43592e-06

      HOMO is    14   B =  -0.341422
      LUMO is    15   B =   0.482080

      total scf energy = -303.7806141568

  docc = [ 14 14 ]
  nbasis = 48

  Molecular formula C8H8

  MPQC options:
    matrixkit     = 
    filename      = symm1_cubmp284sto3gc2
    restart_file  = symm1_cubmp284sto3gc2.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    48784 Bytes
  Total memory used per node:     10629776 Bytes
  Memory required for one pass:   10629776 Bytes
  Minimum memory required:        583184 Bytes
  Batch size:                     20
   npass  rest  nbasis  nshell  nfuncmax
    1      0     48       24       4  
   nocc   nvir   nfzc   nfzv
    28     20     8      4   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 597256 bytes
  integral cache = 31383928 bytes
  nuclear repulsion energy =  370.7642087535

                313822 integrals
  iter     1 energy = -303.7848973626 delta = 2.39891e-01
                362640 integrals
  iter     2 energy = -303.7804452137 delta = 1.11080e-03
                341928 integrals
  iter     3 energy = -303.7805650753 delta = 4.92785e-04
                329840 integrals
  iter     4 energy = -303.7805956679 delta = 2.14263e-04
                366316 integrals
  iter     5 energy = -303.7806026395 delta = 1.07615e-04
                335346 integrals
  iter     6 energy = -303.7806063569 delta = 5.15149e-05
                352216 integrals
  iter     7 energy = -303.7806144432 delta = 2.47754e-04
                370936 integrals
  iter     8 energy = -303.7806141568 delta = 5.95473e-07
                338974 integrals
  iter     9 energy = -303.7806141557 delta = 2.95908e-07
                371490 integrals
  iter    10 energy = -303.7806141568 delta = 4.24289e-08

  HOMO is    14   B =  -0.341422
  LUMO is    15   B =   0.482080

  total scf energy = -303.7806141568
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.

  WARNING: MBPT2: gap between frozen and active virtual orbitals is 0.134653 au


  Memory used for integral intermediates: 1246184 Bytes
  Memory used for integral storage:       10110804 Bytes
  Size of global distributed array:       10321920 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  0.7% complete
    working on shell pair (  7   2), 10.7% complete
    working on shell pair ( 10   5), 20.7% complete
    working on shell pair ( 12  12), 30.7% complete
    working on shell pair ( 15   0), 40.7% complete
    working on shell pair ( 16  14), 50.7% complete
    working on shell pair ( 18   9), 60.7% complete
    working on shell pair ( 20   0), 70.7% complete
    working on shell pair ( 21   9), 80.7% complete
    working on shell pair ( 22  17), 90.7% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  0.7% complete
    working on shell pair (  7   2), 10.7% complete
    working on shell pair ( 10   5), 20.7% complete
    working on shell pair ( 12  12), 30.7% complete
    working on shell pair ( 15   0), 40.7% complete
    working on shell pair ( 16  14), 50.7% complete
    working on shell pair ( 18   9), 60.7% complete
    working on shell pair ( 20   0), 70.7% complete
    working on shell pair ( 21   9), 80.7% complete
    working on shell pair ( 22  17), 90.7% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.02913997 11   B 11   B -> 17   B 17   B (+-+-)
     2  -0.02913997 12   B 12   B -> 18   B 18   B (+-+-)
     3  -0.02079772 11   A 11   A -> 15   A 15   A (+-+-)
     4  -0.01981509 13   A 13   A -> 22   A 22   A (+-+-)
     5  -0.01813646 13   A 13   A -> 17   A 17   A (+-+-)
     6  -0.01800322 13   A 12   A -> 22   A 17   A (+-+-)
     7  -0.01719273 10   B 10   B -> 20   B 20   B (+-+-)
     8  -0.01719273  9   B  9   B -> 19   B 19   B (+-+-)
     9  -0.01716352 12   A 12   A -> 16   B 16   B (+-+-)
    10  -0.01685710 12   A 12   A -> 17   A 17   A (+-+-)

  RHF energy [au]:                   -303.780614156842
  MP2 correlation energy [au]:         -0.288087024555
  MP2 energy [au]:                   -304.068701181397

  D1(MP2)                =   0.00662558
  S2 matrix 1-norm       =   0.00582204
  S2 matrix inf-norm     =   0.00954699
  S2 diagnostic          =   0.00196912

  Largest S2 values (unique determinants):
     1   0.00530442 10   A -> 15   A
     2  -0.00530267  9   B -> 16   B
     3   0.00530267 10   B -> 15   B
     4   0.00383754 10   A -> 18   A
     5   0.00382723 10   B -> 20   B
     6  -0.00382723  9   B -> 19   B
     7  -0.00227846  7   A -> 19   A
     8  -0.00211178  9   A -> 20   A
     9   0.00193208  8   B -> 22   B
    10  -0.00193208  7   B -> 21   B

  D2(MP1) =   0.10126052

  CPHF: iter =  1 rms(P) = 0.0078864202 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003893900 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000206780 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000009317 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000000646 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000000026 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   H  -0.0002215422  -0.0002215422  -0.0002215422
       2   H   0.0002215422   0.0002215422  -0.0002215422
       3   H  -0.0002215422   0.0002215422   0.0002215422
       4   H   0.0002215422  -0.0002215422   0.0002215422
       5   H   0.0002215422   0.0002215422   0.0002215422
       6   H  -0.0002215422  -0.0002215422   0.0002215422
       7   H   0.0002215422  -0.0002215422  -0.0002215422
       8   H  -0.0002215422   0.0002215422  -0.0002215422
       9   C  -0.0257514301  -0.0257514301  -0.0257514301
      10   C   0.0257514301   0.0257514301  -0.0257514301
      11   C  -0.0257514301   0.0257514301   0.0257514301
      12   C   0.0257514301  -0.0257514301   0.0257514301
      13   C   0.0257514301   0.0257514301   0.0257514301
      14   C  -0.0257514301  -0.0257514301   0.0257514301
      15   C   0.0257514301  -0.0257514301  -0.0257514301
      16   C  -0.0257514301   0.0257514301  -0.0257514301

  Value of the MolecularEnergy: -304.0687011814


  Gradient of the MolecularEnergy:
      1    0.0628530844
      2   -0.0643879739

  MBPT2:
    Function Parameters:
      value_accuracy    = 1.488660e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: C8H8
      molecule: (
        symmetry = c2
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    1.4040000000     1.4040000000     1.4040000000]
           2     H [   -1.4040000000    -1.4040000000     1.4040000000]
           3     H [    1.4040000000    -1.4040000000    -1.4040000000]
           4     H [   -1.4040000000     1.4040000000    -1.4040000000]
           5     H [   -1.4040000000    -1.4040000000    -1.4040000000]
           6     H [    1.4040000000     1.4040000000    -1.4040000000]
           7     H [   -1.4040000000     1.4040000000     1.4040000000]
           8     H [    1.4040000000    -1.4040000000     1.4040000000]
           9     C [    0.7760000000     0.7760000000     0.7760000000]
          10     C [   -0.7760000000    -0.7760000000     0.7760000000]
          11     C [    0.7760000000    -0.7760000000    -0.7760000000]
          12     C [   -0.7760000000     0.7760000000    -0.7760000000]
          13     C [   -0.7760000000    -0.7760000000    -0.7760000000]
          14     C [    0.7760000000     0.7760000000    -0.7760000000]
          15     C [   -0.7760000000     0.7760000000     0.7760000000]
          16     C [    0.7760000000    -0.7760000000     0.7760000000]
        }
      )
      Atomic Masses:
          1.00783    1.00783    1.00783    1.00783    1.00783
          1.00783    1.00783    1.00783   12.00000   12.00000
         12.00000   12.00000   12.00000   12.00000   12.00000
         12.00000

      Bonds:
        STRE       s1     1.08773    1    9         H-C
        STRE       s2     1.08773    2   10         H-C
        STRE       s3     1.08773    3   11         H-C
        STRE       s4     1.08773    4   12         H-C
        STRE       s5     1.08773    5   13         H-C
        STRE       s6     1.55200   10   13         C-C
        STRE       s7     1.55200   11   13         C-C
        STRE       s8     1.55200   12   13         C-C
        STRE       s9     1.08773    6   14         H-C
        STRE      s10     1.55200    9   14         C-C
        STRE      s11     1.55200   11   14         C-C
        STRE      s12     1.55200   12   14         C-C
        STRE      s13     1.08773    7   15         H-C
        STRE      s14     1.55200    9   15         C-C
        STRE      s15     1.55200   10   15         C-C
        STRE      s16     1.55200   12   15         C-C
        STRE      s17     1.08773    8   16         H-C
        STRE      s18     1.55200    9   16         C-C
        STRE      s19     1.55200   10   16         C-C
        STRE      s20     1.55200   11   16         C-C
      Bends:
        BEND       b1   125.26439    6   14    9      H-C-C
        BEND       b2   125.26439    7   15    9      H-C-C
        BEND       b3   125.26439    8   16    9      H-C-C
        BEND       b4   125.26439    5   13   10      H-C-C
        BEND       b5   125.26439    7   15   10      H-C-C
        BEND       b6    90.00000    9   15   10      C-C-C
        BEND       b7   125.26439    8   16   10      H-C-C
        BEND       b8    90.00000    9   16   10      C-C-C
        BEND       b9   125.26439    5   13   11      H-C-C
        BEND      b10    90.00000   10   13   11      C-C-C
        BEND      b11   125.26439    6   14   11      H-C-C
        BEND      b12    90.00000    9   14   11      C-C-C
        BEND      b13   125.26439    8   16   11      H-C-C
        BEND      b14    90.00000    9   16   11      C-C-C
        BEND      b15    90.00000   10   16   11      C-C-C
        BEND      b16   125.26439    5   13   12      H-C-C
        BEND      b17    90.00000   10   13   12      C-C-C
        BEND      b18    90.00000   11   13   12      C-C-C
        BEND      b19   125.26439    6   14   12      H-C-C
        BEND      b20    90.00000    9   14   12      C-C-C
        BEND      b21    90.00000   11   14   12      C-C-C
        BEND      b22   125.26439    7   15   12      H-C-C
        BEND      b23    90.00000    9   15   12      C-C-C
        BEND      b24    90.00000   10   15   12      C-C-C
        BEND      b25   125.26439    2   10   13      H-C-C
        BEND      b26   125.26439    3   11   13      H-C-C
        BEND      b27   125.26439    4   12   13      H-C-C
        BEND      b28   125.26439    1    9   14      H-C-C
        BEND      b29   125.26439    3   11   14      H-C-C
        BEND      b30    90.00000   13   11   14      C-C-C
        BEND      b31   125.26439    4   12   14      H-C-C
        BEND      b32    90.00000   13   12   14      C-C-C
        BEND      b33   125.26439    1    9   15      H-C-C
        BEND      b34    90.00000   14    9   15      C-C-C
        BEND      b35   125.26439    2   10   15      H-C-C
        BEND      b36    90.00000   13   10   15      C-C-C
        BEND      b37   125.26439    4   12   15      H-C-C
        BEND      b38    90.00000   13   12   15      C-C-C
        BEND      b39    90.00000   14   12   15      C-C-C
        BEND      b40   125.26439    1    9   16      H-C-C
        BEND      b41    90.00000   14    9   16      C-C-C
        BEND      b42    90.00000   15    9   16      C-C-C
        BEND      b43   125.26439    2   10   16      H-C-C
        BEND      b44    90.00000   13   10   16      C-C-C
        BEND      b45    90.00000   15   10   16      C-C-C
        BEND      b46   125.26439    3   11   16      H-C-C
        BEND      b47    90.00000   13   11   16      C-C-C
        BEND      b48    90.00000   14   11   16      C-C-C
      Torsions:
        TORS       t1    90.00000   15   10   13   11   C-C-C-C
        TORS       t2     0.00000   16   10   13   11   C-C-C-C
        TORS       t3    -0.00000   15   10   13   12   C-C-C-C
        TORS       t4   -90.00000   16   10   13   12   C-C-C-C
        TORS       t5   -90.00000   14   11   13   10   C-C-C-C
        TORS       t6    -0.00000   16   11   13   10   C-C-C-C
        TORS       t7    -0.00000   14   11   13   12   C-C-C-C
        TORS       t8    90.00000   16   11   13   12   C-C-C-C
        TORS       t9    90.00000   14   12   13   10   C-C-C-C
        TORS      t10    -0.00000   15   12   13   10   C-C-C-C
        TORS      t11    -0.00000   14   12   13   11   C-C-C-C
        TORS      t12   -90.00000   15   12   13   11   C-C-C-C
        TORS      t13   -90.00000   15    9   14   11   C-C-C-C
        TORS      t14    -0.00000   16    9   14   11   C-C-C-C
        TORS      t15    -0.00000   15    9   14   12   C-C-C-C
        TORS      t16    90.00000   16    9   14   12   C-C-C-C
        TORS      t17    90.00000   13   11   14    9   C-C-C-C
        TORS      t18    -0.00000   16   11   14    9   C-C-C-C
        TORS      t19    -0.00000   13   11   14   12   C-C-C-C
        TORS      t20   -90.00000   16   11   14   12   C-C-C-C
        TORS      t21   -90.00000   13   12   14    9   C-C-C-C
        TORS      t22     0.00000   15   12   14    9   C-C-C-C
        TORS      t23    -0.00000   13   12   14   11   C-C-C-C
        TORS      t24    90.00000   15   12   14   11   C-C-C-C
        TORS      t25    90.00000   14    9   15   10   C-C-C-C
        TORS      t26    -0.00000   16    9   15   10   C-C-C-C
        TORS      t27     0.00000   14    9   15   12   C-C-C-C
        TORS      t28   -90.00000   16    9   15   12   C-C-C-C
        TORS      t29   -90.00000   13   10   15    9   C-C-C-C
        TORS      t30    -0.00000   16   10   15    9   C-C-C-C
        TORS      t31    -0.00000   13   10   15   12   C-C-C-C
        TORS      t32    90.00000   16   10   15   12   C-C-C-C
        TORS      t33    90.00000   13   12   15    9   C-C-C-C
        TORS      t34    -0.00000   14   12   15    9   C-C-C-C
        TORS      t35    -0.00000   13   12   15   10   C-C-C-C
        TORS      t36   -90.00000   14   12   15   10   C-C-C-C
        TORS      t37   -90.00000   14    9   16   10   C-C-C-C
        TORS      t38    -0.00000   15    9   16   10   C-C-C-C
        TORS      t39    -0.00000   14    9   16   11   C-C-C-C
        TORS      t40    90.00000   15    9   16   11   C-C-C-C
        TORS      t41    90.00000   13   10   16    9   C-C-C-C
        TORS      t42    -0.00000   15   10   16    9   C-C-C-C
        TORS      t43    -0.00000   13   10   16   11   C-C-C-C
        TORS      t44   -90.00000   15   10   16   11   C-C-C-C
        TORS      t45   -90.00000   13   11   16    9   C-C-C-C
        TORS      t46    -0.00000   14   11   16    9   C-C-C-C
        TORS      t47     0.00000   13   11   16   10   C-C-C-C
        TORS      t48    90.00000   14   11   16   10   C-C-C-C

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 48
      nshell = 24
      nprim  = 72
      name = "STO-3G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 1.488660e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: C8H8
        molecule: (
          symmetry = c2
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     H [    1.4040000000     1.4040000000     1.4040000000]
             2     H [   -1.4040000000    -1.4040000000     1.4040000000]
             3     H [    1.4040000000    -1.4040000000    -1.4040000000]
             4     H [   -1.4040000000     1.4040000000    -1.4040000000]
             5     H [   -1.4040000000    -1.4040000000    -1.4040000000]
             6     H [    1.4040000000     1.4040000000    -1.4040000000]
             7     H [   -1.4040000000     1.4040000000     1.4040000000]
             8     H [    1.4040000000    -1.4040000000     1.4040000000]
             9     C [    0.7760000000     0.7760000000     0.7760000000]
            10     C [   -0.7760000000    -0.7760000000     0.7760000000]
            11     C [    0.7760000000    -0.7760000000    -0.7760000000]
            12     C [   -0.7760000000     0.7760000000    -0.7760000000]
            13     C [   -0.7760000000    -0.7760000000    -0.7760000000]
            14     C [    0.7760000000     0.7760000000    -0.7760000000]
            15     C [   -0.7760000000     0.7760000000     0.7760000000]
            16     C [    0.7760000000    -0.7760000000     0.7760000000]
          }
        )
        Atomic Masses:
            1.00783    1.00783    1.00783    1.00783    1.00783
            1.00783    1.00783    1.00783   12.00000   12.00000
           12.00000   12.00000   12.00000   12.00000   12.00000
           12.00000

      GaussianBasisSet:
        nbasis = 48
        nshell = 24
        nprim  = 72
        name = "STO-3G"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0.0000000000
        ndocc = 28
        docc = [ 14 14 ]


  The following keywords in "symm1_cubmp284sto3gc2.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                         CPU  Wall
mpqc:                                  47.38 59.47
  calc:                                44.82 56.88
    mp2-mem:                           44.82 56.87
      Laj:                              1.57  1.57
        make_gmat for Laj:              1.51  1.51
          gmat:                         1.51  1.51
      Pab and Wab:                      0.00  0.00
      Pkj and Wkj:                      1.38  1.39
        make_gmat for Wkj:              1.33  1.33
          gmat:                         1.33  1.33
      cphf:                             7.15  7.18
        gmat:                           7.10  7.14
      hcore contrib.:                   0.68  0.68
      mp2 passes:                      21.03 26.72
        1. q.b.t.:                      0.07  0.07
        2. q.b.t.:                      0.16  0.15
        3. q.t.:                        0.43  0.43
        3.qbt+4.qbt+non-sep contrib.:  12.91 17.63
        4. q.t.:                        0.28  0.27
        Pab and Wab:                    0.09  0.09
        Pkj and Wkj:                    0.16  0.16
        Waj and Laj:                    0.13  0.13
        compute ecorr:                  0.02  0.02
        divide (ia|jb)'s:               0.00  0.01
        erep+1.qt+2.qt:                 6.75  7.73
      overlap contrib.:                 0.09  0.08
      sep 2PDM contrib.:                9.62 15.87
      vector:                           2.38  2.46
        density:                        0.00  0.01
        evals:                          0.01  0.02
        extrap:                         0.04  0.02
        fock:                           2.12  2.21
          accum:                        0.00  0.00
          ao_gmat:                      2.04  2.11
            start thread:               2.04  2.05
            stop thread:                0.00  0.06
          init pmax:                    0.00  0.00
          local data:                   0.00  0.01
          setup:                        0.03  0.03
          sum:                          0.00  0.00
          symm:                         0.05  0.05
  input:                                2.53  2.57
    vector:                             2.08  2.12
      density:                          0.00  0.00
      evals:                            0.01  0.01
      extrap:                           0.03  0.01
      fock:                             1.91  1.95
        accum:                          0.00  0.00
        ao_gmat:                        1.85  1.88
          start thread:                 1.85  1.86
          stop thread:                  0.00  0.02
        init pmax:                      0.00  0.00
        local data:                     0.01  0.00
        setup:                          0.02  0.02
        sum:                            0.00  0.00
        symm:                           0.02  0.04

  End Time: Sat Apr  6 14:18:38 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_cubmp284sto3gc2.qci0000644001335200001440000000317510250460754023304 0ustar  cljanssuserstest_basis:
STO-3G
method:
mp2
followed:

fzv:
4
fixed:

test_method:
scf mp2
frequencies:
no
test_molecule_symmetry:
d2h  c2v  cs   c2   ci   c1                          d2h  c2v  cs   c2   ci   c1  

label:
symmetry test series 1
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
test_molecule_fzv:
2    2    2    2    2    2                        4    4    4    4    4    4

state:
1
optimize:
no
docc:
auto
fzc:
8
molecule:
  H   1.404   1.404   1.404
  H  -1.404  -1.404   1.404
  H   1.404  -1.404  -1.404
  H  -1.404   1.404  -1.404
  H  -1.404  -1.404  -1.404
  H   1.404   1.404  -1.404
  H  -1.404   1.404   1.404
  H   1.404  -1.404   1.404
  C   0.776   0.776   0.776
  C  -0.776  -0.776   0.776
  C   0.776  -0.776  -0.776
  C  -0.776   0.776  -0.776
  C  -0.776  -0.776  -0.776
  C   0.776   0.776  -0.776
  C  -0.776   0.776   0.776
  C   0.776  -0.776   0.776

test_molecule:
c2h2 c2h2 c2h2 c2h2 c2h2 c2h2                        cub  cub  cub  cub  cub  cub

grid:
default
test_molecule_fzc:
2    2    2    2    2    2                        8    8    8    8    8    8

basis:
STO-3G
checkpoint:
no
restart:
no
cub:
  H   1.404   1.404   1.404
  H  -1.404  -1.404   1.404
  H   1.404  -1.404  -1.404
  H  -1.404   1.404  -1.404
  H  -1.404  -1.404  -1.404
  H   1.404   1.404  -1.404
  H  -1.404   1.404   1.404
  H   1.404  -1.404   1.404
  C   0.776   0.776   0.776
  C  -0.776  -0.776   0.776
  C   0.776  -0.776  -0.776
  C  -0.776   0.776  -0.776
  C  -0.776  -0.776  -0.776
  C   0.776   0.776  -0.776
  C  -0.776   0.776   0.776
  C   0.776  -0.776   0.776

symmetry:
c2
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_cubmp284sto3gc2v.in0000644001335200001440000000504210250460754023317 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     1.404000000000     1.404000000000     1.404000000000 ]
     H     [    -1.404000000000    -1.404000000000     1.404000000000 ]
     H     [     1.404000000000    -1.404000000000    -1.404000000000 ]
     H     [    -1.404000000000     1.404000000000    -1.404000000000 ]
     H     [    -1.404000000000    -1.404000000000    -1.404000000000 ]
     H     [     1.404000000000     1.404000000000    -1.404000000000 ]
     H     [    -1.404000000000     1.404000000000     1.404000000000 ]
     H     [     1.404000000000    -1.404000000000     1.404000000000 ]
     C     [     0.776000000000     0.776000000000     0.776000000000 ]
     C     [    -0.776000000000    -0.776000000000     0.776000000000 ]
     C     [     0.776000000000    -0.776000000000    -0.776000000000 ]
     C     [    -0.776000000000     0.776000000000    -0.776000000000 ]
     C     [    -0.776000000000    -0.776000000000    -0.776000000000 ]
     C     [     0.776000000000     0.776000000000    -0.776000000000 ]
     C     [    -0.776000000000     0.776000000000     0.776000000000 ]
     C     [     0.776000000000    -0.776000000000     0.776000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 8
    nfzv = 4
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_cubmp284sto3gc2v.out0000644001335200001440000005710310250460754023525 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:18:38 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 116 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 42 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):            12    12    12    12
      Maximum orthogonalization residual = 3.1974
      Minimum orthogonalization residual = 0.16589
      docc = [ 9 5 7 7 ]
      nbasis = 48

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):            12    12    12    12
  Maximum orthogonalization residual = 3.1974
  Minimum orthogonalization residual = 0.16589
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 597256 bytes
      integral cache = 31383928 bytes
      nuclear repulsion energy =  370.7642087535

                    160279 integrals
      iter     1 energy = -302.6043980693 delta = 2.36348e-01
                    178012 integrals
      iter     2 energy = -303.7280142656 delta = 5.49603e-02
                    164615 integrals
      iter     3 energy = -303.7785891528 delta = 1.63089e-02
                    184084 integrals
      iter     4 energy = -303.7806019414 delta = 4.42027e-03
                    187082 integrals
      iter     5 energy = -303.7806137965 delta = 3.49229e-04
                    161364 integrals
      iter     6 energy = -303.7806158906 delta = 3.93950e-05
                    188992 integrals
      iter     7 energy = -303.7806141568 delta = 4.54920e-06

      HOMO is     7  B1 =  -0.341422
      LUMO is    10  A1 =   0.482080

      total scf energy = -303.7806141568

  docc = [ 9 5 7 7 ]
  nbasis = 48

  Molecular formula C8H8

  MPQC options:
    matrixkit     = 
    filename      = symm1_cubmp284sto3gc2v
    restart_file  = symm1_cubmp284sto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    48784 Bytes
  Total memory used per node:     10629776 Bytes
  Memory required for one pass:   10629776 Bytes
  Minimum memory required:        583184 Bytes
  Batch size:                     20
   npass  rest  nbasis  nshell  nfuncmax
    1      0     48       24       4  
   nocc   nvir   nfzc   nfzv
    28     20     8      4   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 597256 bytes
  integral cache = 31383928 bytes
  nuclear repulsion energy =  370.7642087535

                160823 integrals
  iter     1 energy = -303.7848973616 delta = 2.44492e-01
                185310 integrals
  iter     2 energy = -303.7804452139 delta = 1.15703e-03
                174881 integrals
  iter     3 energy = -303.7805651244 delta = 5.13521e-04
                168835 integrals
  iter     4 energy = -303.7805956447 delta = 2.22726e-04
                187276 integrals
  iter     5 energy = -303.7806026942 delta = 1.12994e-04
                171590 integrals
  iter     6 energy = -303.7806064174 delta = 5.38953e-05
                180025 integrals
  iter     7 energy = -303.7806144429 delta = 2.57013e-04
                189601 integrals
  iter     8 energy = -303.7806141568 delta = 6.24475e-07
                173404 integrals
  iter     9 energy = -303.7806141557 delta = 3.11951e-07
                189856 integrals
  iter    10 energy = -303.7806141568 delta = 4.57174e-08

  HOMO is     5  A2 =  -0.341422
  LUMO is    10  A1 =   0.482080

  total scf energy = -303.7806141568
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.

  WARNING: MBPT2: gap between frozen and active virtual orbitals is 0.134653 au


  Memory used for integral intermediates: 1246184 Bytes
  Memory used for integral storage:       10110804 Bytes
  Size of global distributed array:       10321920 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  0.7% complete
    working on shell pair (  7   2), 10.7% complete
    working on shell pair ( 10   5), 20.7% complete
    working on shell pair ( 12  12), 30.7% complete
    working on shell pair ( 15   0), 40.7% complete
    working on shell pair ( 16  14), 50.7% complete
    working on shell pair ( 18   9), 60.7% complete
    working on shell pair ( 20   0), 70.7% complete
    working on shell pair ( 21   9), 80.7% complete
    working on shell pair ( 22  17), 90.7% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  0.7% complete
    working on shell pair (  7   2), 10.7% complete
    working on shell pair ( 10   5), 20.7% complete
    working on shell pair ( 12  12), 30.7% complete
    working on shell pair ( 15   0), 40.7% complete
    working on shell pair ( 16  14), 50.7% complete
    working on shell pair ( 18   9), 60.7% complete
    working on shell pair ( 20   0), 70.7% complete
    working on shell pair ( 21   9), 80.7% complete
    working on shell pair ( 22  17), 90.7% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.02106984  7  A1  7  A1 ->  8  B1  8  B1 (+-+-)
     2  -0.01933543  8  A1  8  A1 -> 10  A1 10  A1 (+-+-)
     3  -0.01923135  6  B2  6  B2 ->  9  A2  9  A2 (+-+-)
     4  -0.01813646  6  B1  6  B1 ->  9  B2  9  B2 (+-+-)
     5  -0.01813646  6  B2  6  B2 ->  9  B1  9  B1 (+-+-)
     6  -0.01813646  9  A1  9  A1 ->  6  A2  6  A2 (+-+-)
     7  -0.01784773  9  A1  9  A1 -> 10  A2 10  A2 (+-+-)
     8  -0.01709538  8  A1  8  A1 ->  9  B2  9  B2 (+-+-)
     9   0.01595292  9  A1  7  A1 -> 10  A2  6  A2 (+-+-)
    10  -0.01557671  7  A1  7  A1 ->  6  A2  6  A2 (+-+-)

  RHF energy [au]:                   -303.780614156844
  MP2 correlation energy [au]:         -0.288087024544
  MP2 energy [au]:                   -304.068701181388

  D1(MP2)                =   0.00662558
  S2 matrix 1-norm       =   0.00568460
  S2 matrix inf-norm     =   0.00914195
  S2 diagnostic          =   0.00196912

  Largest S2 values (unique determinants):
     1   0.00530442  5  B2 ->  8  B2
     2  -0.00530442  5  B1 ->  8  B1
     3  -0.00530442  6  A1 -> 10  A1
     4   0.00383754  6  A1 -> 12  A1
     5  -0.00383754  5  B2 -> 10  B2
     6  -0.00383754  5  B1 -> 10  B1
     7  -0.00227846  4  B1 -> 11  B1
     8   0.00227846  4  B2 -> 11  B2
     9  -0.00227846  3  A2 ->  7  A2
    10  -0.00211178  4  A2 ->  8  A2

  D2(MP1) =   0.10126052

  CPHF: iter =  1 rms(P) = 0.0078864202 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003893900 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000206780 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000009317 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000000646 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000000026 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   H  -0.0002215422  -0.0002215422  -0.0002215422
       2   H   0.0002215422   0.0002215422  -0.0002215422
       3   H  -0.0002215422   0.0002215422   0.0002215422
       4   H   0.0002215422  -0.0002215422   0.0002215422
       5   H   0.0002215422   0.0002215422   0.0002215422
       6   H  -0.0002215422  -0.0002215422   0.0002215422
       7   H   0.0002215422  -0.0002215422  -0.0002215422
       8   H  -0.0002215422   0.0002215422  -0.0002215422
       9   C  -0.0257514300  -0.0257514300  -0.0257514300
      10   C   0.0257514300   0.0257514300  -0.0257514300
      11   C  -0.0257514300   0.0257514300   0.0257514300
      12   C   0.0257514300  -0.0257514300   0.0257514300
      13   C   0.0257514300   0.0257514300   0.0257514300
      14   C  -0.0257514300  -0.0257514300   0.0257514300
      15   C   0.0257514300  -0.0257514300  -0.0257514300
      16   C  -0.0257514300   0.0257514300  -0.0257514300

  Value of the MolecularEnergy: -304.0687011814


  Gradient of the MolecularEnergy:
      1    0.0628530844
      2   -0.0643879739

  MBPT2:
    Function Parameters:
      value_accuracy    = 1.518820e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: C8H8
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    1.4040000000     1.4040000000     1.4040000000]
           2     H [   -1.4040000000    -1.4040000000     1.4040000000]
           3     H [    1.4040000000    -1.4040000000    -1.4040000000]
           4     H [   -1.4040000000     1.4040000000    -1.4040000000]
           5     H [   -1.4040000000    -1.4040000000    -1.4040000000]
           6     H [    1.4040000000     1.4040000000    -1.4040000000]
           7     H [   -1.4040000000     1.4040000000     1.4040000000]
           8     H [    1.4040000000    -1.4040000000     1.4040000000]
           9     C [    0.7760000000     0.7760000000     0.7760000000]
          10     C [   -0.7760000000    -0.7760000000     0.7760000000]
          11     C [    0.7760000000    -0.7760000000    -0.7760000000]
          12     C [   -0.7760000000     0.7760000000    -0.7760000000]
          13     C [   -0.7760000000    -0.7760000000    -0.7760000000]
          14     C [    0.7760000000     0.7760000000    -0.7760000000]
          15     C [   -0.7760000000     0.7760000000     0.7760000000]
          16     C [    0.7760000000    -0.7760000000     0.7760000000]
        }
      )
      Atomic Masses:
          1.00783    1.00783    1.00783    1.00783    1.00783
          1.00783    1.00783    1.00783   12.00000   12.00000
         12.00000   12.00000   12.00000   12.00000   12.00000
         12.00000

      Bonds:
        STRE       s1     1.08773    1    9         H-C
        STRE       s2     1.08773    2   10         H-C
        STRE       s3     1.08773    3   11         H-C
        STRE       s4     1.08773    4   12         H-C
        STRE       s5     1.08773    5   13         H-C
        STRE       s6     1.55200   10   13         C-C
        STRE       s7     1.55200   11   13         C-C
        STRE       s8     1.55200   12   13         C-C
        STRE       s9     1.08773    6   14         H-C
        STRE      s10     1.55200    9   14         C-C
        STRE      s11     1.55200   11   14         C-C
        STRE      s12     1.55200   12   14         C-C
        STRE      s13     1.08773    7   15         H-C
        STRE      s14     1.55200    9   15         C-C
        STRE      s15     1.55200   10   15         C-C
        STRE      s16     1.55200   12   15         C-C
        STRE      s17     1.08773    8   16         H-C
        STRE      s18     1.55200    9   16         C-C
        STRE      s19     1.55200   10   16         C-C
        STRE      s20     1.55200   11   16         C-C
      Bends:
        BEND       b1   125.26439    6   14    9      H-C-C
        BEND       b2   125.26439    7   15    9      H-C-C
        BEND       b3   125.26439    8   16    9      H-C-C
        BEND       b4   125.26439    5   13   10      H-C-C
        BEND       b5   125.26439    7   15   10      H-C-C
        BEND       b6    90.00000    9   15   10      C-C-C
        BEND       b7   125.26439    8   16   10      H-C-C
        BEND       b8    90.00000    9   16   10      C-C-C
        BEND       b9   125.26439    5   13   11      H-C-C
        BEND      b10    90.00000   10   13   11      C-C-C
        BEND      b11   125.26439    6   14   11      H-C-C
        BEND      b12    90.00000    9   14   11      C-C-C
        BEND      b13   125.26439    8   16   11      H-C-C
        BEND      b14    90.00000    9   16   11      C-C-C
        BEND      b15    90.00000   10   16   11      C-C-C
        BEND      b16   125.26439    5   13   12      H-C-C
        BEND      b17    90.00000   10   13   12      C-C-C
        BEND      b18    90.00000   11   13   12      C-C-C
        BEND      b19   125.26439    6   14   12      H-C-C
        BEND      b20    90.00000    9   14   12      C-C-C
        BEND      b21    90.00000   11   14   12      C-C-C
        BEND      b22   125.26439    7   15   12      H-C-C
        BEND      b23    90.00000    9   15   12      C-C-C
        BEND      b24    90.00000   10   15   12      C-C-C
        BEND      b25   125.26439    2   10   13      H-C-C
        BEND      b26   125.26439    3   11   13      H-C-C
        BEND      b27   125.26439    4   12   13      H-C-C
        BEND      b28   125.26439    1    9   14      H-C-C
        BEND      b29   125.26439    3   11   14      H-C-C
        BEND      b30    90.00000   13   11   14      C-C-C
        BEND      b31   125.26439    4   12   14      H-C-C
        BEND      b32    90.00000   13   12   14      C-C-C
        BEND      b33   125.26439    1    9   15      H-C-C
        BEND      b34    90.00000   14    9   15      C-C-C
        BEND      b35   125.26439    2   10   15      H-C-C
        BEND      b36    90.00000   13   10   15      C-C-C
        BEND      b37   125.26439    4   12   15      H-C-C
        BEND      b38    90.00000   13   12   15      C-C-C
        BEND      b39    90.00000   14   12   15      C-C-C
        BEND      b40   125.26439    1    9   16      H-C-C
        BEND      b41    90.00000   14    9   16      C-C-C
        BEND      b42    90.00000   15    9   16      C-C-C
        BEND      b43   125.26439    2   10   16      H-C-C
        BEND      b44    90.00000   13   10   16      C-C-C
        BEND      b45    90.00000   15   10   16      C-C-C
        BEND      b46   125.26439    3   11   16      H-C-C
        BEND      b47    90.00000   13   11   16      C-C-C
        BEND      b48    90.00000   14   11   16      C-C-C
      Torsions:
        TORS       t1    90.00000   15   10   13   11   C-C-C-C
        TORS       t2    -0.00000   16   10   13   11   C-C-C-C
        TORS       t3    -0.00000   15   10   13   12   C-C-C-C
        TORS       t4   -90.00000   16   10   13   12   C-C-C-C
        TORS       t5   -90.00000   14   11   13   10   C-C-C-C
        TORS       t6    -0.00000   16   11   13   10   C-C-C-C
        TORS       t7    -0.00000   14   11   13   12   C-C-C-C
        TORS       t8    90.00000   16   11   13   12   C-C-C-C
        TORS       t9    90.00000   14   12   13   10   C-C-C-C
        TORS      t10    -0.00000   15   12   13   10   C-C-C-C
        TORS      t11    -0.00000   14   12   13   11   C-C-C-C
        TORS      t12   -90.00000   15   12   13   11   C-C-C-C
        TORS      t13   -90.00000   15    9   14   11   C-C-C-C
        TORS      t14    -0.00000   16    9   14   11   C-C-C-C
        TORS      t15    -0.00000   15    9   14   12   C-C-C-C
        TORS      t16    90.00000   16    9   14   12   C-C-C-C
        TORS      t17    90.00000   13   11   14    9   C-C-C-C
        TORS      t18    -0.00000   16   11   14    9   C-C-C-C
        TORS      t19    -0.00000   13   11   14   12   C-C-C-C
        TORS      t20   -90.00000   16   11   14   12   C-C-C-C
        TORS      t21   -90.00000   13   12   14    9   C-C-C-C
        TORS      t22    -0.00000   15   12   14    9   C-C-C-C
        TORS      t23    -0.00000   13   12   14   11   C-C-C-C
        TORS      t24    90.00000   15   12   14   11   C-C-C-C
        TORS      t25    90.00000   14    9   15   10   C-C-C-C
        TORS      t26    -0.00000   16    9   15   10   C-C-C-C
        TORS      t27    -0.00000   14    9   15   12   C-C-C-C
        TORS      t28   -90.00000   16    9   15   12   C-C-C-C
        TORS      t29   -90.00000   13   10   15    9   C-C-C-C
        TORS      t30    -0.00000   16   10   15    9   C-C-C-C
        TORS      t31    -0.00000   13   10   15   12   C-C-C-C
        TORS      t32    90.00000   16   10   15   12   C-C-C-C
        TORS      t33    90.00000   13   12   15    9   C-C-C-C
        TORS      t34    -0.00000   14   12   15    9   C-C-C-C
        TORS      t35    -0.00000   13   12   15   10   C-C-C-C
        TORS      t36   -90.00000   14   12   15   10   C-C-C-C
        TORS      t37   -90.00000   14    9   16   10   C-C-C-C
        TORS      t38    -0.00000   15    9   16   10   C-C-C-C
        TORS      t39    -0.00000   14    9   16   11   C-C-C-C
        TORS      t40    90.00000   15    9   16   11   C-C-C-C
        TORS      t41    90.00000   13   10   16    9   C-C-C-C
        TORS      t42    -0.00000   15   10   16    9   C-C-C-C
        TORS      t43    -0.00000   13   10   16   11   C-C-C-C
        TORS      t44   -90.00000   15   10   16   11   C-C-C-C
        TORS      t45   -90.00000   13   11   16    9   C-C-C-C
        TORS      t46    -0.00000   14   11   16    9   C-C-C-C
        TORS      t47    -0.00000   13   11   16   10   C-C-C-C
        TORS      t48    90.00000   14   11   16   10   C-C-C-C

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 48
      nshell = 24
      nprim  = 72
      name = "STO-3G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 1.518820e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: C8H8
        molecule: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     H [    1.4040000000     1.4040000000     1.4040000000]
             2     H [   -1.4040000000    -1.4040000000     1.4040000000]
             3     H [    1.4040000000    -1.4040000000    -1.4040000000]
             4     H [   -1.4040000000     1.4040000000    -1.4040000000]
             5     H [   -1.4040000000    -1.4040000000    -1.4040000000]
             6     H [    1.4040000000     1.4040000000    -1.4040000000]
             7     H [   -1.4040000000     1.4040000000     1.4040000000]
             8     H [    1.4040000000    -1.4040000000     1.4040000000]
             9     C [    0.7760000000     0.7760000000     0.7760000000]
            10     C [   -0.7760000000    -0.7760000000     0.7760000000]
            11     C [    0.7760000000    -0.7760000000    -0.7760000000]
            12     C [   -0.7760000000     0.7760000000    -0.7760000000]
            13     C [   -0.7760000000    -0.7760000000    -0.7760000000]
            14     C [    0.7760000000     0.7760000000    -0.7760000000]
            15     C [   -0.7760000000     0.7760000000     0.7760000000]
            16     C [    0.7760000000    -0.7760000000     0.7760000000]
          }
        )
        Atomic Masses:
            1.00783    1.00783    1.00783    1.00783    1.00783
            1.00783    1.00783    1.00783   12.00000   12.00000
           12.00000   12.00000   12.00000   12.00000   12.00000
           12.00000

      GaussianBasisSet:
        nbasis = 48
        nshell = 24
        nprim  = 72
        name = "STO-3G"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0.0000000000
        ndocc = 28
        docc = [ 9 5 7 7 ]


  The following keywords in "symm1_cubmp284sto3gc2v.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                         CPU  Wall
mpqc:                                  40.60 52.69
  calc:                                38.99 51.04
    mp2-mem:                           38.99 51.04
      Laj:                              0.84  0.84
        make_gmat for Laj:              0.78  0.78
          gmat:                         0.78  0.78
      Pab and Wab:                      0.00  0.00
      Pkj and Wkj:                      0.72  0.73
        make_gmat for Wkj:              0.67  0.67
          gmat:                         0.67  0.67
      cphf:                             3.66  3.68
        gmat:                           3.65  3.65
      hcore contrib.:                   0.68  0.68
      mp2 passes:                      21.09 26.77
        1. q.b.t.:                      0.07  0.07
        2. q.b.t.:                      0.16  0.15
        3. q.t.:                        0.43  0.43
        3.qbt+4.qbt+non-sep contrib.:  12.96 17.68
        4. q.t.:                        0.28  0.28
        Pab and Wab:                    0.09  0.09
        Pkj and Wkj:                    0.16  0.16
        Waj and Laj:                    0.13  0.13
        compute ecorr:                  0.02  0.02
        divide (ia|jb)'s:               0.00  0.01
        erep+1.qt+2.qt:                 6.76  7.71
      overlap contrib.:                 0.08  0.09
      sep 2PDM contrib.:                9.63 15.89
      vector:                           1.36  1.44
        density:                        0.00  0.00
        evals:                          0.02  0.01
        extrap:                         0.03  0.02
        fock:                           1.14  1.23
          accum:                        0.00  0.00
          ao_gmat:                      1.06  1.12
            start thread:               1.06  1.07
            stop thread:                0.00  0.05
          init pmax:                    0.00  0.00
          local data:                   0.00  0.01
          setup:                        0.03  0.04
          sum:                          0.00  0.00
          symm:                         0.03  0.06
  input:                                1.59  1.63
    vector:                             1.18  1.22
      density:                          0.00  0.00
      evals:                            0.00  0.01
      extrap:                           0.01  0.01
      fock:                             1.04  1.06
        accum:                          0.00  0.00
        ao_gmat:                        0.92  0.98
          start thread:                 0.92  0.96
          stop thread:                  0.00  0.03
        init pmax:                      0.00  0.00
        local data:                     0.01  0.00
        setup:                          0.03  0.03
        sum:                            0.00  0.00
        symm:                           0.06  0.04

  End Time: Sat Apr  6 14:19:30 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_cubmp284sto3gc2v.qci0000644001335200001440000000317610250460754023473 0ustar  cljanssuserstest_basis:
STO-3G
method:
mp2
followed:

fzv:
4
fixed:

test_method:
scf mp2
frequencies:
no
test_molecule_symmetry:
d2h  c2v  cs   c2   ci   c1                          d2h  c2v  cs   c2   ci   c1  

label:
symmetry test series 1
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
test_molecule_fzv:
2    2    2    2    2    2                        4    4    4    4    4    4

state:
1
optimize:
no
docc:
auto
fzc:
8
molecule:
  H   1.404   1.404   1.404
  H  -1.404  -1.404   1.404
  H   1.404  -1.404  -1.404
  H  -1.404   1.404  -1.404
  H  -1.404  -1.404  -1.404
  H   1.404   1.404  -1.404
  H  -1.404   1.404   1.404
  H   1.404  -1.404   1.404
  C   0.776   0.776   0.776
  C  -0.776  -0.776   0.776
  C   0.776  -0.776  -0.776
  C  -0.776   0.776  -0.776
  C  -0.776  -0.776  -0.776
  C   0.776   0.776  -0.776
  C  -0.776   0.776   0.776
  C   0.776  -0.776   0.776

test_molecule:
c2h2 c2h2 c2h2 c2h2 c2h2 c2h2                        cub  cub  cub  cub  cub  cub

grid:
default
test_molecule_fzc:
2    2    2    2    2    2                        8    8    8    8    8    8

basis:
STO-3G
checkpoint:
no
restart:
no
cub:
  H   1.404   1.404   1.404
  H  -1.404  -1.404   1.404
  H   1.404  -1.404  -1.404
  H  -1.404   1.404  -1.404
  H  -1.404  -1.404  -1.404
  H   1.404   1.404  -1.404
  H  -1.404   1.404   1.404
  H   1.404  -1.404   1.404
  C   0.776   0.776   0.776
  C  -0.776  -0.776   0.776
  C   0.776  -0.776  -0.776
  C  -0.776   0.776  -0.776
  C  -0.776  -0.776  -0.776
  C   0.776   0.776  -0.776
  C  -0.776   0.776   0.776
  C   0.776  -0.776   0.776

symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_cubmp284sto3gci.in0000644001335200001440000000504110250460754023217 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 1
% molecule specification
molecule: (
  symmetry = CI
  unit = angstrom
  { atoms geometry } = {
     H     [     1.404000000000     1.404000000000     1.404000000000 ]
     H     [    -1.404000000000    -1.404000000000     1.404000000000 ]
     H     [     1.404000000000    -1.404000000000    -1.404000000000 ]
     H     [    -1.404000000000     1.404000000000    -1.404000000000 ]
     H     [    -1.404000000000    -1.404000000000    -1.404000000000 ]
     H     [     1.404000000000     1.404000000000    -1.404000000000 ]
     H     [    -1.404000000000     1.404000000000     1.404000000000 ]
     H     [     1.404000000000    -1.404000000000     1.404000000000 ]
     C     [     0.776000000000     0.776000000000     0.776000000000 ]
     C     [    -0.776000000000    -0.776000000000     0.776000000000 ]
     C     [     0.776000000000    -0.776000000000    -0.776000000000 ]
     C     [    -0.776000000000     0.776000000000    -0.776000000000 ]
     C     [    -0.776000000000    -0.776000000000    -0.776000000000 ]
     C     [     0.776000000000     0.776000000000    -0.776000000000 ]
     C     [    -0.776000000000     0.776000000000     0.776000000000 ]
     C     [     0.776000000000    -0.776000000000     0.776000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 8
    nfzv = 4
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_cubmp284sto3gci.out0000644001335200001440000005704010250460754023426 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:19:30 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 116 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 42 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):            24    24
      Maximum orthogonalization residual = 3.1974
      Minimum orthogonalization residual = 0.16589
      docc = [ 14 14 ]
      nbasis = 48

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):            24    24
  Maximum orthogonalization residual = 3.1974
  Minimum orthogonalization residual = 0.16589
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 597256 bytes
      integral cache = 31383928 bytes
      nuclear repulsion energy =  370.7642087535

                    312734 integrals
      iter     1 energy = -302.6043980693 delta = 2.31080e-01
                    348062 integrals
      iter     2 energy = -303.7280142656 delta = 5.44515e-02
                    321630 integrals
      iter     3 energy = -303.7785912303 delta = 1.61685e-02
                    360256 integrals
      iter     4 energy = -303.7806019259 delta = 4.36798e-03
                    365924 integrals
      iter     5 energy = -303.7806137943 delta = 3.48515e-04
                    315406 integrals
      iter     6 energy = -303.7806159212 delta = 4.04284e-05
                    369734 integrals
      iter     7 energy = -303.7806141568 delta = 4.46243e-06

      HOMO is    14  Ag =  -0.341422
      LUMO is    15  Au =   0.482080

      total scf energy = -303.7806141568

  docc = [ 14 14 ]
  nbasis = 48

  Molecular formula C8H8

  MPQC options:
    matrixkit     = 
    filename      = symm1_cubmp284sto3gci
    restart_file  = symm1_cubmp284sto3gci.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    48784 Bytes
  Total memory used per node:     10629776 Bytes
  Memory required for one pass:   10629776 Bytes
  Minimum memory required:        583184 Bytes
  Batch size:                     20
   npass  rest  nbasis  nshell  nfuncmax
    1      0     48       24       4  
   nocc   nvir   nfzc   nfzv
    28     20     8      4   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 597256 bytes
  integral cache = 31383928 bytes
  nuclear repulsion energy =  370.7642087535

                313822 integrals
  iter     1 energy = -303.7848973616 delta = 2.39887e-01
                362636 integrals
  iter     2 energy = -303.7804452139 delta = 1.13828e-03
                341806 integrals
  iter     3 energy = -303.7805650953 delta = 5.05433e-04
                329712 integrals
  iter     4 energy = -303.7805956441 delta = 2.19215e-04
                366310 integrals
  iter     5 energy = -303.7806026215 delta = 1.10206e-04
                335026 integrals
  iter     6 energy = -303.7806061964 delta = 5.05004e-05
                352088 integrals
  iter     7 energy = -303.7806144389 delta = 2.56149e-04
                370938 integrals
  iter     8 energy = -303.7806141568 delta = 6.20962e-07
                338846 integrals
  iter     9 energy = -303.7806141557 delta = 3.08867e-07
                371490 integrals
  iter    10 energy = -303.7806141568 delta = 4.35774e-08

  HOMO is    14  Ag =  -0.341422
  LUMO is    15  Au =   0.482080

  total scf energy = -303.7806141568
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.

  WARNING: MBPT2: gap between frozen and active virtual orbitals is 0.134653 au


  Memory used for integral intermediates: 1246184 Bytes
  Memory used for integral storage:       10110804 Bytes
  Size of global distributed array:       10321920 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  0.7% complete
    working on shell pair (  7   2), 10.7% complete
    working on shell pair ( 10   5), 20.7% complete
    working on shell pair ( 12  12), 30.7% complete
    working on shell pair ( 15   0), 40.7% complete
    working on shell pair ( 16  14), 50.7% complete
    working on shell pair ( 18   9), 60.7% complete
    working on shell pair ( 20   0), 70.7% complete
    working on shell pair ( 21   9), 80.7% complete
    working on shell pair ( 22  17), 90.7% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  0.7% complete
    working on shell pair (  7   2), 10.7% complete
    working on shell pair ( 10   5), 20.7% complete
    working on shell pair ( 12  12), 30.7% complete
    working on shell pair ( 15   0), 40.7% complete
    working on shell pair ( 16  14), 50.7% complete
    working on shell pair ( 18   9), 60.7% complete
    working on shell pair ( 20   0), 70.7% complete
    working on shell pair ( 21   9), 80.7% complete
    working on shell pair ( 22  17), 90.7% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.02567490 13  Au 13  Au -> 16  Ag 16  Ag (+-+-)
     2  -0.02354684 14  Au 14  Au -> 17  Ag 17  Ag (+-+-)
     3  -0.01827073 10  Ag 10  Ag -> 16  Au 16  Au (+-+-)
     4  -0.01714305 10  Au 10  Au -> 20  Au 20  Au (+-+-)
     5  -0.01702100 12  Au 12  Au -> 23  Au 23  Au (+-+-)
     6  -0.01661559 12  Au 12  Au -> 18  Ag 18  Ag (+-+-)
     7  -0.01623995 12  Au 12  Au -> 17  Ag 17  Ag (+-+-)
     8  -0.01575341 11  Ag 11  Ag -> 15  Au 15  Au (+-+-)
     9  -0.01549040 11  Ag 11  Ag -> 17  Au 17  Au (+-+-)
    10  -0.01534787 13  Au 13  Au -> 22  Au 22  Au (+-+-)

  RHF energy [au]:                   -303.780614156841
  MP2 correlation energy [au]:         -0.288087024544
  MP2 energy [au]:                   -304.068701181386

  D1(MP2)                =   0.00662558
  S2 matrix 1-norm       =   0.00927535
  S2 matrix inf-norm     =   0.01434753
  S2 diagnostic          =   0.00196912

  Largest S2 values (unique determinants):
     1  -0.00488214 10  Au -> 15  Au
     2   0.00428597  9  Au -> 17  Au
     3   0.00419595 11  Au -> 16  Au
     4  -0.00380792 10  Au -> 20  Au
     5  -0.00304042  9  Au -> 18  Au
     6  -0.00303050 11  Au -> 19  Au
     7  -0.00302687 11  Au -> 17  Au
     8   0.00261430  9  Au -> 16  Au
     9   0.00233758 11  Au -> 18  Au
    10  -0.00230968  9  Au -> 19  Au

  D2(MP1) =   0.10126052

  CPHF: iter =  1 rms(P) = 0.0078864202 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003893900 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000206780 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000009317 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000000646 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000000026 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   H  -0.0002215422  -0.0002215422  -0.0002215422
       2   H   0.0002215422   0.0002215422  -0.0002215422
       3   H  -0.0002215422   0.0002215422   0.0002215422
       4   H   0.0002215422  -0.0002215422   0.0002215422
       5   H   0.0002215422   0.0002215422   0.0002215422
       6   H  -0.0002215422  -0.0002215422   0.0002215422
       7   H   0.0002215422  -0.0002215422  -0.0002215422
       8   H  -0.0002215422   0.0002215422  -0.0002215422
       9   C  -0.0257514301  -0.0257514301  -0.0257514301
      10   C   0.0257514301   0.0257514301  -0.0257514301
      11   C  -0.0257514301   0.0257514301   0.0257514301
      12   C   0.0257514301  -0.0257514301   0.0257514301
      13   C   0.0257514301   0.0257514301   0.0257514301
      14   C  -0.0257514301  -0.0257514301   0.0257514301
      15   C   0.0257514301  -0.0257514301  -0.0257514301
      16   C  -0.0257514301   0.0257514301  -0.0257514301

  Value of the MolecularEnergy: -304.0687011814


  Gradient of the MolecularEnergy:
      1    0.0628530844
      2   -0.0643879739

  MBPT2:
    Function Parameters:
      value_accuracy    = 1.571331e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: C8H8
      molecule: (
        symmetry = ci
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    1.4040000000     1.4040000000     1.4040000000]
           2     H [   -1.4040000000    -1.4040000000     1.4040000000]
           3     H [    1.4040000000    -1.4040000000    -1.4040000000]
           4     H [   -1.4040000000     1.4040000000    -1.4040000000]
           5     H [   -1.4040000000    -1.4040000000    -1.4040000000]
           6     H [    1.4040000000     1.4040000000    -1.4040000000]
           7     H [   -1.4040000000     1.4040000000     1.4040000000]
           8     H [    1.4040000000    -1.4040000000     1.4040000000]
           9     C [    0.7760000000     0.7760000000     0.7760000000]
          10     C [   -0.7760000000    -0.7760000000     0.7760000000]
          11     C [    0.7760000000    -0.7760000000    -0.7760000000]
          12     C [   -0.7760000000     0.7760000000    -0.7760000000]
          13     C [   -0.7760000000    -0.7760000000    -0.7760000000]
          14     C [    0.7760000000     0.7760000000    -0.7760000000]
          15     C [   -0.7760000000     0.7760000000     0.7760000000]
          16     C [    0.7760000000    -0.7760000000     0.7760000000]
        }
      )
      Atomic Masses:
          1.00783    1.00783    1.00783    1.00783    1.00783
          1.00783    1.00783    1.00783   12.00000   12.00000
         12.00000   12.00000   12.00000   12.00000   12.00000
         12.00000

      Bonds:
        STRE       s1     1.08773    1    9         H-C
        STRE       s2     1.08773    2   10         H-C
        STRE       s3     1.08773    3   11         H-C
        STRE       s4     1.08773    4   12         H-C
        STRE       s5     1.08773    5   13         H-C
        STRE       s6     1.55200   10   13         C-C
        STRE       s7     1.55200   11   13         C-C
        STRE       s8     1.55200   12   13         C-C
        STRE       s9     1.08773    6   14         H-C
        STRE      s10     1.55200    9   14         C-C
        STRE      s11     1.55200   11   14         C-C
        STRE      s12     1.55200   12   14         C-C
        STRE      s13     1.08773    7   15         H-C
        STRE      s14     1.55200    9   15         C-C
        STRE      s15     1.55200   10   15         C-C
        STRE      s16     1.55200   12   15         C-C
        STRE      s17     1.08773    8   16         H-C
        STRE      s18     1.55200    9   16         C-C
        STRE      s19     1.55200   10   16         C-C
        STRE      s20     1.55200   11   16         C-C
      Bends:
        BEND       b1   125.26439    6   14    9      H-C-C
        BEND       b2   125.26439    7   15    9      H-C-C
        BEND       b3   125.26439    8   16    9      H-C-C
        BEND       b4   125.26439    5   13   10      H-C-C
        BEND       b5   125.26439    7   15   10      H-C-C
        BEND       b6    90.00000    9   15   10      C-C-C
        BEND       b7   125.26439    8   16   10      H-C-C
        BEND       b8    90.00000    9   16   10      C-C-C
        BEND       b9   125.26439    5   13   11      H-C-C
        BEND      b10    90.00000   10   13   11      C-C-C
        BEND      b11   125.26439    6   14   11      H-C-C
        BEND      b12    90.00000    9   14   11      C-C-C
        BEND      b13   125.26439    8   16   11      H-C-C
        BEND      b14    90.00000    9   16   11      C-C-C
        BEND      b15    90.00000   10   16   11      C-C-C
        BEND      b16   125.26439    5   13   12      H-C-C
        BEND      b17    90.00000   10   13   12      C-C-C
        BEND      b18    90.00000   11   13   12      C-C-C
        BEND      b19   125.26439    6   14   12      H-C-C
        BEND      b20    90.00000    9   14   12      C-C-C
        BEND      b21    90.00000   11   14   12      C-C-C
        BEND      b22   125.26439    7   15   12      H-C-C
        BEND      b23    90.00000    9   15   12      C-C-C
        BEND      b24    90.00000   10   15   12      C-C-C
        BEND      b25   125.26439    2   10   13      H-C-C
        BEND      b26   125.26439    3   11   13      H-C-C
        BEND      b27   125.26439    4   12   13      H-C-C
        BEND      b28   125.26439    1    9   14      H-C-C
        BEND      b29   125.26439    3   11   14      H-C-C
        BEND      b30    90.00000   13   11   14      C-C-C
        BEND      b31   125.26439    4   12   14      H-C-C
        BEND      b32    90.00000   13   12   14      C-C-C
        BEND      b33   125.26439    1    9   15      H-C-C
        BEND      b34    90.00000   14    9   15      C-C-C
        BEND      b35   125.26439    2   10   15      H-C-C
        BEND      b36    90.00000   13   10   15      C-C-C
        BEND      b37   125.26439    4   12   15      H-C-C
        BEND      b38    90.00000   13   12   15      C-C-C
        BEND      b39    90.00000   14   12   15      C-C-C
        BEND      b40   125.26439    1    9   16      H-C-C
        BEND      b41    90.00000   14    9   16      C-C-C
        BEND      b42    90.00000   15    9   16      C-C-C
        BEND      b43   125.26439    2   10   16      H-C-C
        BEND      b44    90.00000   13   10   16      C-C-C
        BEND      b45    90.00000   15   10   16      C-C-C
        BEND      b46   125.26439    3   11   16      H-C-C
        BEND      b47    90.00000   13   11   16      C-C-C
        BEND      b48    90.00000   14   11   16      C-C-C
      Torsions:
        TORS       t1    90.00000   15   10   13   11   C-C-C-C
        TORS       t2    -0.00000   16   10   13   11   C-C-C-C
        TORS       t3    -0.00000   15   10   13   12   C-C-C-C
        TORS       t4   -90.00000   16   10   13   12   C-C-C-C
        TORS       t5   -90.00000   14   11   13   10   C-C-C-C
        TORS       t6    -0.00000   16   11   13   10   C-C-C-C
        TORS       t7    -0.00000   14   11   13   12   C-C-C-C
        TORS       t8    90.00000   16   11   13   12   C-C-C-C
        TORS       t9    90.00000   14   12   13   10   C-C-C-C
        TORS      t10    -0.00000   15   12   13   10   C-C-C-C
        TORS      t11    -0.00000   14   12   13   11   C-C-C-C
        TORS      t12   -90.00000   15   12   13   11   C-C-C-C
        TORS      t13   -90.00000   15    9   14   11   C-C-C-C
        TORS      t14    -0.00000   16    9   14   11   C-C-C-C
        TORS      t15    -0.00000   15    9   14   12   C-C-C-C
        TORS      t16    90.00000   16    9   14   12   C-C-C-C
        TORS      t17    90.00000   13   11   14    9   C-C-C-C
        TORS      t18    -0.00000   16   11   14    9   C-C-C-C
        TORS      t19    -0.00000   13   11   14   12   C-C-C-C
        TORS      t20   -90.00000   16   11   14   12   C-C-C-C
        TORS      t21   -90.00000   13   12   14    9   C-C-C-C
        TORS      t22    -0.00000   15   12   14    9   C-C-C-C
        TORS      t23    -0.00000   13   12   14   11   C-C-C-C
        TORS      t24    90.00000   15   12   14   11   C-C-C-C
        TORS      t25    90.00000   14    9   15   10   C-C-C-C
        TORS      t26    -0.00000   16    9   15   10   C-C-C-C
        TORS      t27    -0.00000   14    9   15   12   C-C-C-C
        TORS      t28   -90.00000   16    9   15   12   C-C-C-C
        TORS      t29   -90.00000   13   10   15    9   C-C-C-C
        TORS      t30    -0.00000   16   10   15    9   C-C-C-C
        TORS      t31    -0.00000   13   10   15   12   C-C-C-C
        TORS      t32    90.00000   16   10   15   12   C-C-C-C
        TORS      t33    90.00000   13   12   15    9   C-C-C-C
        TORS      t34    -0.00000   14   12   15    9   C-C-C-C
        TORS      t35    -0.00000   13   12   15   10   C-C-C-C
        TORS      t36   -90.00000   14   12   15   10   C-C-C-C
        TORS      t37   -90.00000   14    9   16   10   C-C-C-C
        TORS      t38    -0.00000   15    9   16   10   C-C-C-C
        TORS      t39    -0.00000   14    9   16   11   C-C-C-C
        TORS      t40    90.00000   15    9   16   11   C-C-C-C
        TORS      t41    90.00000   13   10   16    9   C-C-C-C
        TORS      t42    -0.00000   15   10   16    9   C-C-C-C
        TORS      t43    -0.00000   13   10   16   11   C-C-C-C
        TORS      t44   -90.00000   15   10   16   11   C-C-C-C
        TORS      t45   -90.00000   13   11   16    9   C-C-C-C
        TORS      t46    -0.00000   14   11   16    9   C-C-C-C
        TORS      t47    -0.00000   13   11   16   10   C-C-C-C
        TORS      t48    90.00000   14   11   16   10   C-C-C-C

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 48
      nshell = 24
      nprim  = 72
      name = "STO-3G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 1.571331e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: C8H8
        molecule: (
          symmetry = ci
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     H [    1.4040000000     1.4040000000     1.4040000000]
             2     H [   -1.4040000000    -1.4040000000     1.4040000000]
             3     H [    1.4040000000    -1.4040000000    -1.4040000000]
             4     H [   -1.4040000000     1.4040000000    -1.4040000000]
             5     H [   -1.4040000000    -1.4040000000    -1.4040000000]
             6     H [    1.4040000000     1.4040000000    -1.4040000000]
             7     H [   -1.4040000000     1.4040000000     1.4040000000]
             8     H [    1.4040000000    -1.4040000000     1.4040000000]
             9     C [    0.7760000000     0.7760000000     0.7760000000]
            10     C [   -0.7760000000    -0.7760000000     0.7760000000]
            11     C [    0.7760000000    -0.7760000000    -0.7760000000]
            12     C [   -0.7760000000     0.7760000000    -0.7760000000]
            13     C [   -0.7760000000    -0.7760000000    -0.7760000000]
            14     C [    0.7760000000     0.7760000000    -0.7760000000]
            15     C [   -0.7760000000     0.7760000000     0.7760000000]
            16     C [    0.7760000000    -0.7760000000     0.7760000000]
          }
        )
        Atomic Masses:
            1.00783    1.00783    1.00783    1.00783    1.00783
            1.00783    1.00783    1.00783   12.00000   12.00000
           12.00000   12.00000   12.00000   12.00000   12.00000
           12.00000

      GaussianBasisSet:
        nbasis = 48
        nshell = 24
        nprim  = 72
        name = "STO-3G"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0.0000000000
        ndocc = 28
        docc = [ 14 14 ]


  The following keywords in "symm1_cubmp284sto3gci.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                         CPU  Wall
mpqc:                                  47.66 59.74
  calc:                                45.14 57.13
    mp2-mem:                           45.14 57.13
      Laj:                              1.58  1.58
        make_gmat for Laj:              1.52  1.52
          gmat:                         1.52  1.52
      Pab and Wab:                      0.00  0.00
      Pkj and Wkj:                      1.39  1.40
        make_gmat for Wkj:              1.34  1.34
          gmat:                         1.34  1.34
      cphf:                             7.29  7.29
        gmat:                           7.23  7.26
      hcore contrib.:                   0.68  0.68
      mp2 passes:                      21.10 26.79
        1. q.b.t.:                      0.08  0.07
        2. q.b.t.:                      0.15  0.15
        3. q.t.:                        0.43  0.43
        3.qbt+4.qbt+non-sep contrib.:  12.96 17.66
        4. q.t.:                        0.28  0.28
        Pab and Wab:                    0.09  0.09
        Pkj and Wkj:                    0.16  0.16
        Waj and Laj:                    0.12  0.13
        compute ecorr:                  0.01  0.02
        divide (ia|jb)'s:               0.01  0.01
        erep+1.qt+2.qt:                 6.78  7.76
      overlap contrib.:                 0.08  0.08
      sep 2PDM contrib.:                9.63 15.90
      vector:                           2.46  2.47
        density:                        0.01  0.01
        evals:                          0.02  0.02
        extrap:                         0.00  0.02
        fock:                           2.22  2.23
          accum:                        0.00  0.00
          ao_gmat:                      2.10  2.13
            start thread:               2.09  2.08
            stop thread:                0.00  0.05
          init pmax:                    0.00  0.00
          local data:                   0.01  0.01
          setup:                        0.04  0.03
          sum:                          0.00  0.00
          symm:                         0.07  0.05
  input:                                2.49  2.58
    vector:                             2.06  2.15
      density:                          0.00  0.00
      evals:                            0.01  0.01
      extrap:                           0.00  0.01
      fock:                             1.92  1.98
        accum:                          0.00  0.00
        ao_gmat:                        1.82  1.92
          start thread:                 1.82  1.88
          stop thread:                  0.00  0.03
        init pmax:                      0.00  0.00
        local data:                     0.00  0.00
        setup:                          0.04  0.02
        sum:                            0.00  0.00
        symm:                           0.05  0.04

  End Time: Sat Apr  6 14:20:30 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_cubmp284sto3gci.qci0000644001335200001440000000317510250460754023373 0ustar  cljanssuserstest_basis:
STO-3G
method:
mp2
followed:

fzv:
4
fixed:

test_method:
scf mp2
frequencies:
no
test_molecule_symmetry:
d2h  c2v  cs   c2   ci   c1                          d2h  c2v  cs   c2   ci   c1  

label:
symmetry test series 1
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
test_molecule_fzv:
2    2    2    2    2    2                        4    4    4    4    4    4

state:
1
optimize:
no
docc:
auto
fzc:
8
molecule:
  H   1.404   1.404   1.404
  H  -1.404  -1.404   1.404
  H   1.404  -1.404  -1.404
  H  -1.404   1.404  -1.404
  H  -1.404  -1.404  -1.404
  H   1.404   1.404  -1.404
  H  -1.404   1.404   1.404
  H   1.404  -1.404   1.404
  C   0.776   0.776   0.776
  C  -0.776  -0.776   0.776
  C   0.776  -0.776  -0.776
  C  -0.776   0.776  -0.776
  C  -0.776  -0.776  -0.776
  C   0.776   0.776  -0.776
  C  -0.776   0.776   0.776
  C   0.776  -0.776   0.776

test_molecule:
c2h2 c2h2 c2h2 c2h2 c2h2 c2h2                        cub  cub  cub  cub  cub  cub

grid:
default
test_molecule_fzc:
2    2    2    2    2    2                        8    8    8    8    8    8

basis:
STO-3G
checkpoint:
no
restart:
no
cub:
  H   1.404   1.404   1.404
  H  -1.404  -1.404   1.404
  H   1.404  -1.404  -1.404
  H  -1.404   1.404  -1.404
  H  -1.404  -1.404  -1.404
  H   1.404   1.404  -1.404
  H  -1.404   1.404   1.404
  H   1.404  -1.404   1.404
  C   0.776   0.776   0.776
  C  -0.776  -0.776   0.776
  C   0.776  -0.776  -0.776
  C  -0.776   0.776  -0.776
  C  -0.776  -0.776  -0.776
  C   0.776   0.776  -0.776
  C  -0.776   0.776   0.776
  C   0.776  -0.776   0.776

symmetry:
ci
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_cubmp284sto3gcs.in0000644001335200001440000000504110250460754023231 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 1
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     H     [     1.404000000000     1.404000000000     1.404000000000 ]
     H     [    -1.404000000000    -1.404000000000     1.404000000000 ]
     H     [     1.404000000000    -1.404000000000    -1.404000000000 ]
     H     [    -1.404000000000     1.404000000000    -1.404000000000 ]
     H     [    -1.404000000000    -1.404000000000    -1.404000000000 ]
     H     [     1.404000000000     1.404000000000    -1.404000000000 ]
     H     [    -1.404000000000     1.404000000000     1.404000000000 ]
     H     [     1.404000000000    -1.404000000000     1.404000000000 ]
     C     [     0.776000000000     0.776000000000     0.776000000000 ]
     C     [    -0.776000000000    -0.776000000000     0.776000000000 ]
     C     [     0.776000000000    -0.776000000000    -0.776000000000 ]
     C     [    -0.776000000000     0.776000000000    -0.776000000000 ]
     C     [    -0.776000000000    -0.776000000000    -0.776000000000 ]
     C     [     0.776000000000     0.776000000000    -0.776000000000 ]
     C     [    -0.776000000000     0.776000000000     0.776000000000 ]
     C     [     0.776000000000    -0.776000000000     0.776000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 8
    nfzv = 4
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_cubmp284sto3gcs.out0000644001335200001440000005704010250460754023440 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:20:30 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 116 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 42 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):            24    24
      Maximum orthogonalization residual = 3.1974
      Minimum orthogonalization residual = 0.16589
      docc = [ 16 12 ]
      nbasis = 48

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):            24    24
  Maximum orthogonalization residual = 3.1974
  Minimum orthogonalization residual = 0.16589
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 597256 bytes
      integral cache = 31383928 bytes
      nuclear repulsion energy =  370.7642087535

                    313056 integrals
      iter     1 energy = -302.6043980693 delta = 2.33632e-01
                    348194 integrals
      iter     2 energy = -303.7280142656 delta = 5.44412e-02
                    321760 integrals
      iter     3 energy = -303.7785910722 delta = 1.61252e-02
                    360260 integrals
      iter     4 energy = -303.7806018524 delta = 4.35433e-03
                    366056 integrals
      iter     5 energy = -303.7806137937 delta = 3.46266e-04
                    315346 integrals
      iter     6 energy = -303.7806159155 delta = 3.90340e-05
                    369862 integrals
      iter     7 energy = -303.7806141568 delta = 4.48912e-06

      HOMO is    12  A" =  -0.341422
      LUMO is    17  A' =   0.482080

      total scf energy = -303.7806141568

  docc = [ 16 12 ]
  nbasis = 48

  Molecular formula C8H8

  MPQC options:
    matrixkit     = 
    filename      = symm1_cubmp284sto3gcs
    restart_file  = symm1_cubmp284sto3gcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    48784 Bytes
  Total memory used per node:     10629776 Bytes
  Memory required for one pass:   10629776 Bytes
  Minimum memory required:        583184 Bytes
  Batch size:                     20
   npass  rest  nbasis  nshell  nfuncmax
    1      0     48       24       4  
   nocc   nvir   nfzc   nfzv
    28     20     8      4   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 597256 bytes
  integral cache = 31383928 bytes
  nuclear repulsion energy =  370.7642087535

                314144 integrals
  iter     1 energy = -303.7848973616 delta = 2.42081e-01
                362640 integrals
  iter     2 energy = -303.7804452139 delta = 1.10995e-03
                341932 integrals
  iter     3 energy = -303.7805652012 delta = 4.91780e-04
                329938 integrals
  iter     4 energy = -303.7805956110 delta = 2.13139e-04
                366442 integrals
  iter     5 energy = -303.7806026703 delta = 1.08628e-04
                335350 integrals
  iter     6 energy = -303.7806063856 delta = 5.16667e-05
                352214 integrals
  iter     7 energy = -303.7806144430 delta = 2.47727e-04
                371072 integrals
  iter     8 energy = -303.7806141568 delta = 6.03029e-07
                338978 integrals
  iter     9 energy = -303.7806141557 delta = 3.00880e-07
                371578 integrals
  iter    10 energy = -303.7806141568 delta = 4.42973e-08

  HOMO is    12  A" =  -0.341422
  LUMO is    17  A' =   0.482080

  total scf energy = -303.7806141568
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.

  WARNING: MBPT2: gap between frozen and active virtual orbitals is 0.134653 au


  Memory used for integral intermediates: 1246184 Bytes
  Memory used for integral storage:       10110804 Bytes
  Size of global distributed array:       10321920 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  0.7% complete
    working on shell pair (  7   2), 10.7% complete
    working on shell pair ( 10   5), 20.7% complete
    working on shell pair ( 12  12), 30.7% complete
    working on shell pair ( 15   0), 40.7% complete
    working on shell pair ( 16  14), 50.7% complete
    working on shell pair ( 18   9), 60.7% complete
    working on shell pair ( 20   0), 70.7% complete
    working on shell pair ( 21   9), 80.7% complete
    working on shell pair ( 22  17), 90.7% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  0.7% complete
    working on shell pair (  7   2), 10.7% complete
    working on shell pair ( 10   5), 20.7% complete
    working on shell pair ( 12  12), 30.7% complete
    working on shell pair ( 15   0), 40.7% complete
    working on shell pair ( 16  14), 50.7% complete
    working on shell pair ( 18   9), 60.7% complete
    working on shell pair ( 20   0), 70.7% complete
    working on shell pair ( 21   9), 80.7% complete
    working on shell pair ( 22  17), 90.7% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.02938020 14  A' 14  A' -> 14  A" 14  A" (+-+-)
     2  -0.02938020 15  A' 15  A' -> 15  A" 15  A" (+-+-)
     3  -0.02148252 12  A' 12  A' -> 13  A" 13  A" (+-+-)
     4  -0.01870548 10  A" 10  A" -> 20  A" 20  A" (+-+-)
     5  -0.01813646 10  A" 10  A" -> 20  A' 20  A' (+-+-)
     6   0.01776838 10  A" 13  A' -> 20  A" 20  A' (+-+-)
     7  -0.01767432 13  A' 13  A' -> 17  A' 17  A' (+-+-)
     8  -0.01745672 13  A' 13  A' -> 20  A' 20  A' (+-+-)
     9  -0.01730949 10  A' 10  A' -> 21  A' 21  A' (+-+-)
    10  -0.01730949 11  A' 11  A' -> 22  A' 22  A' (+-+-)

  RHF energy [au]:                   -303.780614156842
  MP2 correlation energy [au]:         -0.288087024550
  MP2 energy [au]:                   -304.068701181393

  D1(MP2)                =   0.00662558
  S2 matrix 1-norm       =   0.00800053
  S2 matrix inf-norm     =   0.01131625
  S2 diagnostic          =   0.00196912

  Largest S2 values (unique determinants):
     1   0.00530442  9  A" -> 13  A"
     2  -0.00411092 10  A' -> 18  A'
     3   0.00411092 11  A' -> 17  A'
     4   0.00383754  9  A" -> 16  A"
     5  -0.00383751 10  A' -> 21  A'
     6   0.00383751 11  A' -> 22  A'
     7   0.00335219 10  A' -> 17  A'
     8   0.00335219 11  A' -> 18  A'
     9  -0.00227846  8  A' -> 23  A'
    10  -0.00226216  7  A" -> 18  A"

  D2(MP1) =   0.10126052

  CPHF: iter =  1 rms(P) = 0.0078864202 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003893900 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000206780 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000009317 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000000646 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000000026 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   H  -0.0002215422  -0.0002215422  -0.0002215422
       2   H   0.0002215422   0.0002215422  -0.0002215422
       3   H  -0.0002215422   0.0002215422   0.0002215422
       4   H   0.0002215422  -0.0002215422   0.0002215422
       5   H   0.0002215422   0.0002215422   0.0002215422
       6   H  -0.0002215422  -0.0002215422   0.0002215422
       7   H   0.0002215422  -0.0002215422  -0.0002215422
       8   H  -0.0002215422   0.0002215422  -0.0002215422
       9   C  -0.0257514301  -0.0257514301  -0.0257514301
      10   C   0.0257514301   0.0257514301  -0.0257514301
      11   C  -0.0257514301   0.0257514301   0.0257514301
      12   C   0.0257514301  -0.0257514301   0.0257514301
      13   C   0.0257514301   0.0257514301   0.0257514301
      14   C  -0.0257514301  -0.0257514301   0.0257514301
      15   C   0.0257514301  -0.0257514301  -0.0257514301
      16   C  -0.0257514301   0.0257514301  -0.0257514301

  Value of the MolecularEnergy: -304.0687011814


  Gradient of the MolecularEnergy:
      1    0.0628530844
      2   -0.0643879739

  MBPT2:
    Function Parameters:
      value_accuracy    = 1.468310e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: C8H8
      molecule: (
        symmetry = cs
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    1.4040000000     1.4040000000     1.4040000000]
           2     H [   -1.4040000000    -1.4040000000     1.4040000000]
           3     H [    1.4040000000    -1.4040000000    -1.4040000000]
           4     H [   -1.4040000000     1.4040000000    -1.4040000000]
           5     H [   -1.4040000000    -1.4040000000    -1.4040000000]
           6     H [    1.4040000000     1.4040000000    -1.4040000000]
           7     H [   -1.4040000000     1.4040000000     1.4040000000]
           8     H [    1.4040000000    -1.4040000000     1.4040000000]
           9     C [    0.7760000000     0.7760000000     0.7760000000]
          10     C [   -0.7760000000    -0.7760000000     0.7760000000]
          11     C [    0.7760000000    -0.7760000000    -0.7760000000]
          12     C [   -0.7760000000     0.7760000000    -0.7760000000]
          13     C [   -0.7760000000    -0.7760000000    -0.7760000000]
          14     C [    0.7760000000     0.7760000000    -0.7760000000]
          15     C [   -0.7760000000     0.7760000000     0.7760000000]
          16     C [    0.7760000000    -0.7760000000     0.7760000000]
        }
      )
      Atomic Masses:
          1.00783    1.00783    1.00783    1.00783    1.00783
          1.00783    1.00783    1.00783   12.00000   12.00000
         12.00000   12.00000   12.00000   12.00000   12.00000
         12.00000

      Bonds:
        STRE       s1     1.08773    1    9         H-C
        STRE       s2     1.08773    2   10         H-C
        STRE       s3     1.08773    3   11         H-C
        STRE       s4     1.08773    4   12         H-C
        STRE       s5     1.08773    5   13         H-C
        STRE       s6     1.55200   10   13         C-C
        STRE       s7     1.55200   11   13         C-C
        STRE       s8     1.55200   12   13         C-C
        STRE       s9     1.08773    6   14         H-C
        STRE      s10     1.55200    9   14         C-C
        STRE      s11     1.55200   11   14         C-C
        STRE      s12     1.55200   12   14         C-C
        STRE      s13     1.08773    7   15         H-C
        STRE      s14     1.55200    9   15         C-C
        STRE      s15     1.55200   10   15         C-C
        STRE      s16     1.55200   12   15         C-C
        STRE      s17     1.08773    8   16         H-C
        STRE      s18     1.55200    9   16         C-C
        STRE      s19     1.55200   10   16         C-C
        STRE      s20     1.55200   11   16         C-C
      Bends:
        BEND       b1   125.26439    6   14    9      H-C-C
        BEND       b2   125.26439    7   15    9      H-C-C
        BEND       b3   125.26439    8   16    9      H-C-C
        BEND       b4   125.26439    5   13   10      H-C-C
        BEND       b5   125.26439    7   15   10      H-C-C
        BEND       b6    90.00000    9   15   10      C-C-C
        BEND       b7   125.26439    8   16   10      H-C-C
        BEND       b8    90.00000    9   16   10      C-C-C
        BEND       b9   125.26439    5   13   11      H-C-C
        BEND      b10    90.00000   10   13   11      C-C-C
        BEND      b11   125.26439    6   14   11      H-C-C
        BEND      b12    90.00000    9   14   11      C-C-C
        BEND      b13   125.26439    8   16   11      H-C-C
        BEND      b14    90.00000    9   16   11      C-C-C
        BEND      b15    90.00000   10   16   11      C-C-C
        BEND      b16   125.26439    5   13   12      H-C-C
        BEND      b17    90.00000   10   13   12      C-C-C
        BEND      b18    90.00000   11   13   12      C-C-C
        BEND      b19   125.26439    6   14   12      H-C-C
        BEND      b20    90.00000    9   14   12      C-C-C
        BEND      b21    90.00000   11   14   12      C-C-C
        BEND      b22   125.26439    7   15   12      H-C-C
        BEND      b23    90.00000    9   15   12      C-C-C
        BEND      b24    90.00000   10   15   12      C-C-C
        BEND      b25   125.26439    2   10   13      H-C-C
        BEND      b26   125.26439    3   11   13      H-C-C
        BEND      b27   125.26439    4   12   13      H-C-C
        BEND      b28   125.26439    1    9   14      H-C-C
        BEND      b29   125.26439    3   11   14      H-C-C
        BEND      b30    90.00000   13   11   14      C-C-C
        BEND      b31   125.26439    4   12   14      H-C-C
        BEND      b32    90.00000   13   12   14      C-C-C
        BEND      b33   125.26439    1    9   15      H-C-C
        BEND      b34    90.00000   14    9   15      C-C-C
        BEND      b35   125.26439    2   10   15      H-C-C
        BEND      b36    90.00000   13   10   15      C-C-C
        BEND      b37   125.26439    4   12   15      H-C-C
        BEND      b38    90.00000   13   12   15      C-C-C
        BEND      b39    90.00000   14   12   15      C-C-C
        BEND      b40   125.26439    1    9   16      H-C-C
        BEND      b41    90.00000   14    9   16      C-C-C
        BEND      b42    90.00000   15    9   16      C-C-C
        BEND      b43   125.26439    2   10   16      H-C-C
        BEND      b44    90.00000   13   10   16      C-C-C
        BEND      b45    90.00000   15   10   16      C-C-C
        BEND      b46   125.26439    3   11   16      H-C-C
        BEND      b47    90.00000   13   11   16      C-C-C
        BEND      b48    90.00000   14   11   16      C-C-C
      Torsions:
        TORS       t1    90.00000   15   10   13   11   C-C-C-C
        TORS       t2    -0.00000   16   10   13   11   C-C-C-C
        TORS       t3    -0.00000   15   10   13   12   C-C-C-C
        TORS       t4   -90.00000   16   10   13   12   C-C-C-C
        TORS       t5   -90.00000   14   11   13   10   C-C-C-C
        TORS       t6    -0.00000   16   11   13   10   C-C-C-C
        TORS       t7    -0.00000   14   11   13   12   C-C-C-C
        TORS       t8    90.00000   16   11   13   12   C-C-C-C
        TORS       t9    90.00000   14   12   13   10   C-C-C-C
        TORS      t10    -0.00000   15   12   13   10   C-C-C-C
        TORS      t11    -0.00000   14   12   13   11   C-C-C-C
        TORS      t12   -90.00000   15   12   13   11   C-C-C-C
        TORS      t13   -90.00000   15    9   14   11   C-C-C-C
        TORS      t14    -0.00000   16    9   14   11   C-C-C-C
        TORS      t15    -0.00000   15    9   14   12   C-C-C-C
        TORS      t16    90.00000   16    9   14   12   C-C-C-C
        TORS      t17    90.00000   13   11   14    9   C-C-C-C
        TORS      t18    -0.00000   16   11   14    9   C-C-C-C
        TORS      t19    -0.00000   13   11   14   12   C-C-C-C
        TORS      t20   -90.00000   16   11   14   12   C-C-C-C
        TORS      t21   -90.00000   13   12   14    9   C-C-C-C
        TORS      t22    -0.00000   15   12   14    9   C-C-C-C
        TORS      t23    -0.00000   13   12   14   11   C-C-C-C
        TORS      t24    90.00000   15   12   14   11   C-C-C-C
        TORS      t25    90.00000   14    9   15   10   C-C-C-C
        TORS      t26    -0.00000   16    9   15   10   C-C-C-C
        TORS      t27    -0.00000   14    9   15   12   C-C-C-C
        TORS      t28   -90.00000   16    9   15   12   C-C-C-C
        TORS      t29   -90.00000   13   10   15    9   C-C-C-C
        TORS      t30    -0.00000   16   10   15    9   C-C-C-C
        TORS      t31    -0.00000   13   10   15   12   C-C-C-C
        TORS      t32    90.00000   16   10   15   12   C-C-C-C
        TORS      t33    90.00000   13   12   15    9   C-C-C-C
        TORS      t34    -0.00000   14   12   15    9   C-C-C-C
        TORS      t35    -0.00000   13   12   15   10   C-C-C-C
        TORS      t36   -90.00000   14   12   15   10   C-C-C-C
        TORS      t37   -90.00000   14    9   16   10   C-C-C-C
        TORS      t38    -0.00000   15    9   16   10   C-C-C-C
        TORS      t39    -0.00000   14    9   16   11   C-C-C-C
        TORS      t40    90.00000   15    9   16   11   C-C-C-C
        TORS      t41    90.00000   13   10   16    9   C-C-C-C
        TORS      t42    -0.00000   15   10   16    9   C-C-C-C
        TORS      t43    -0.00000   13   10   16   11   C-C-C-C
        TORS      t44   -90.00000   15   10   16   11   C-C-C-C
        TORS      t45   -90.00000   13   11   16    9   C-C-C-C
        TORS      t46    -0.00000   14   11   16    9   C-C-C-C
        TORS      t47    -0.00000   13   11   16   10   C-C-C-C
        TORS      t48    90.00000   14   11   16   10   C-C-C-C

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 48
      nshell = 24
      nprim  = 72
      name = "STO-3G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 1.468310e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: C8H8
        molecule: (
          symmetry = cs
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     H [    1.4040000000     1.4040000000     1.4040000000]
             2     H [   -1.4040000000    -1.4040000000     1.4040000000]
             3     H [    1.4040000000    -1.4040000000    -1.4040000000]
             4     H [   -1.4040000000     1.4040000000    -1.4040000000]
             5     H [   -1.4040000000    -1.4040000000    -1.4040000000]
             6     H [    1.4040000000     1.4040000000    -1.4040000000]
             7     H [   -1.4040000000     1.4040000000     1.4040000000]
             8     H [    1.4040000000    -1.4040000000     1.4040000000]
             9     C [    0.7760000000     0.7760000000     0.7760000000]
            10     C [   -0.7760000000    -0.7760000000     0.7760000000]
            11     C [    0.7760000000    -0.7760000000    -0.7760000000]
            12     C [   -0.7760000000     0.7760000000    -0.7760000000]
            13     C [   -0.7760000000    -0.7760000000    -0.7760000000]
            14     C [    0.7760000000     0.7760000000    -0.7760000000]
            15     C [   -0.7760000000     0.7760000000     0.7760000000]
            16     C [    0.7760000000    -0.7760000000     0.7760000000]
          }
        )
        Atomic Masses:
            1.00783    1.00783    1.00783    1.00783    1.00783
            1.00783    1.00783    1.00783   12.00000   12.00000
           12.00000   12.00000   12.00000   12.00000   12.00000
           12.00000

      GaussianBasisSet:
        nbasis = 48
        nshell = 24
        nprim  = 72
        name = "STO-3G"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0.0000000000
        ndocc = 28
        docc = [ 16 12 ]


  The following keywords in "symm1_cubmp284sto3gcs.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                         CPU  Wall
mpqc:                                  47.90 59.84
  calc:                                45.30 57.21
    mp2-mem:                           45.29 57.21
      Laj:                              1.59  1.60
        make_gmat for Laj:              1.53  1.53
          gmat:                         1.53  1.53
      Pab and Wab:                      0.00  0.00
      Pkj and Wkj:                      1.41  1.42
        make_gmat for Wkj:              1.35  1.36
          gmat:                         1.35  1.36
      cphf:                             7.41  7.42
        gmat:                           7.36  7.38
      hcore contrib.:                   0.68  0.68
      mp2 passes:                      21.15 26.68
        1. q.b.t.:                      0.07  0.07
        2. q.b.t.:                      0.16  0.15
        3. q.t.:                        0.43  0.43
        3.qbt+4.qbt+non-sep contrib.:  13.03 17.66
        4. q.t.:                        0.27  0.27
        Pab and Wab:                    0.09  0.09
        Pkj and Wkj:                    0.16  0.16
        Waj and Laj:                    0.13  0.13
        compute ecorr:                  0.02  0.02
        divide (ia|jb)'s:               0.01  0.01
        erep+1.qt+2.qt:                 6.75  7.65
      overlap contrib.:                 0.08  0.08
      sep 2PDM contrib.:                9.58 15.90
      vector:                           2.46  2.52
        density:                        0.00  0.01
        evals:                          0.02  0.02
        extrap:                         0.03  0.02
        fock:                           2.20  2.27
          accum:                        0.00  0.00
          ao_gmat:                      2.12  2.17
            start thread:               2.12  2.11
            stop thread:                0.00  0.06
          init pmax:                    0.00  0.00
          local data:                   0.00  0.01
          setup:                        0.04  0.03
          sum:                          0.00  0.00
          symm:                         0.04  0.05
  input:                                2.58  2.60
    vector:                             2.15  2.17
      density:                          0.02  0.00
      evals:                            0.02  0.01
      extrap:                           0.01  0.01
      fock:                             1.96  2.00
        accum:                          0.00  0.00
        ao_gmat:                        1.92  1.93
          start thread:                 1.91  1.90
          stop thread:                  0.00  0.03
        init pmax:                      0.00  0.00
        local data:                     0.01  0.00
        setup:                          0.01  0.02
        sum:                            0.00  0.00
        symm:                           0.02  0.04

  End Time: Sat Apr  6 14:21:30 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_cubmp284sto3gcs.qci0000644001335200001440000000317510250460754023405 0ustar  cljanssuserstest_basis:
STO-3G
method:
mp2
followed:

fzv:
4
fixed:

test_method:
scf mp2
frequencies:
no
test_molecule_symmetry:
d2h  c2v  cs   c2   ci   c1                          d2h  c2v  cs   c2   ci   c1  

label:
symmetry test series 1
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
test_molecule_fzv:
2    2    2    2    2    2                        4    4    4    4    4    4

state:
1
optimize:
no
docc:
auto
fzc:
8
molecule:
  H   1.404   1.404   1.404
  H  -1.404  -1.404   1.404
  H   1.404  -1.404  -1.404
  H  -1.404   1.404  -1.404
  H  -1.404  -1.404  -1.404
  H   1.404   1.404  -1.404
  H  -1.404   1.404   1.404
  H   1.404  -1.404   1.404
  C   0.776   0.776   0.776
  C  -0.776  -0.776   0.776
  C   0.776  -0.776  -0.776
  C  -0.776   0.776  -0.776
  C  -0.776  -0.776  -0.776
  C   0.776   0.776  -0.776
  C  -0.776   0.776   0.776
  C   0.776  -0.776   0.776

test_molecule:
c2h2 c2h2 c2h2 c2h2 c2h2 c2h2                        cub  cub  cub  cub  cub  cub

grid:
default
test_molecule_fzc:
2    2    2    2    2    2                        8    8    8    8    8    8

basis:
STO-3G
checkpoint:
no
restart:
no
cub:
  H   1.404   1.404   1.404
  H  -1.404  -1.404   1.404
  H   1.404  -1.404  -1.404
  H  -1.404   1.404  -1.404
  H  -1.404  -1.404  -1.404
  H   1.404   1.404  -1.404
  H  -1.404   1.404   1.404
  H   1.404  -1.404   1.404
  C   0.776   0.776   0.776
  C  -0.776  -0.776   0.776
  C   0.776  -0.776  -0.776
  C  -0.776   0.776  -0.776
  C  -0.776  -0.776  -0.776
  C   0.776   0.776  -0.776
  C  -0.776   0.776   0.776
  C   0.776  -0.776   0.776

symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_cubmp284sto3gd2h.in0000644001335200001440000000504210250460754023302 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     1.404000000000     1.404000000000     1.404000000000 ]
     H     [    -1.404000000000    -1.404000000000     1.404000000000 ]
     H     [     1.404000000000    -1.404000000000    -1.404000000000 ]
     H     [    -1.404000000000     1.404000000000    -1.404000000000 ]
     H     [    -1.404000000000    -1.404000000000    -1.404000000000 ]
     H     [     1.404000000000     1.404000000000    -1.404000000000 ]
     H     [    -1.404000000000     1.404000000000     1.404000000000 ]
     H     [     1.404000000000    -1.404000000000     1.404000000000 ]
     C     [     0.776000000000     0.776000000000     0.776000000000 ]
     C     [    -0.776000000000    -0.776000000000     0.776000000000 ]
     C     [     0.776000000000    -0.776000000000    -0.776000000000 ]
     C     [    -0.776000000000     0.776000000000    -0.776000000000 ]
     C     [    -0.776000000000    -0.776000000000    -0.776000000000 ]
     C     [     0.776000000000     0.776000000000    -0.776000000000 ]
     C     [    -0.776000000000     0.776000000000     0.776000000000 ]
     C     [     0.776000000000    -0.776000000000     0.776000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    method = mp
    nfzc = 8
    nfzv = 4
    reference: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      multiplicity = 1
      memory = 32000000
      guess_wavefunction: (
        molecule = $:molecule
        total_charge = 0
        multiplicity = 1
        basis: (
          molecule = $:molecule
          name = "STO-3G"
        )
        memory = 32000000
      )
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_cubmp284sto3gd2h.out0000644001335200001440000005721310250460754023512 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:21:30 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 116 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 42 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             6     6     6     6     6     6     6     6
      Maximum orthogonalization residual = 3.1974
      Minimum orthogonalization residual = 0.16589
      docc = [ 5 3 3 3 2 4 4 4 ]
      nbasis = 48

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             6     6     6     6     6     6     6     6
  Maximum orthogonalization residual = 3.1974
  Minimum orthogonalization residual = 0.16589
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 597256 bytes
      integral cache = 31383928 bytes
      nuclear repulsion energy =  370.7642087535

                     83810 integrals
      iter     1 energy = -302.6043980693 delta = 2.39220e-01
                     92888 integrals
      iter     2 energy = -303.7280142656 delta = 5.59941e-02
                     86010 integrals
      iter     3 energy = -303.7785855147 delta = 1.67118e-02
                     95995 integrals
      iter     4 energy = -303.7806021779 delta = 4.56279e-03
                     97562 integrals
      iter     5 energy = -303.7806138020 delta = 3.57151e-04
                     84388 integrals
      iter     6 energy = -303.7806158485 delta = 4.13909e-05
                     98525 integrals
      iter     7 energy = -303.7806141568 delta = 4.64418e-06

      HOMO is     3 B1g =  -0.341422
      LUMO is     5 B1u =   0.482080

      total scf energy = -303.7806141568

  docc = [ 5 3 3 3 2 4 4 4 ]
  nbasis = 48

  Molecular formula C8H8

  MPQC options:
    matrixkit     = 
    filename      = symm1_cubmp284sto3gd2h
    restart_file  = symm1_cubmp284sto3gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    48784 Bytes
  Total memory used per node:     10629776 Bytes
  Memory required for one pass:   10629776 Bytes
  Minimum memory required:        583184 Bytes
  Batch size:                     20
   npass  rest  nbasis  nshell  nfuncmax
    1      0     48       24       4  
   nocc   nvir   nfzc   nfzv
    28     20     8      4   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 597256 bytes
  integral cache = 31383928 bytes
  nuclear repulsion energy =  370.7642087535

                 84082 integrals
  iter     1 energy = -303.7848973614 delta = 2.47116e-01
                 96644 integrals
  iter     2 energy = -303.7804452139 delta = 1.27117e-03
                 91324 integrals
  iter     3 energy = -303.7805649286 delta = 5.66598e-04
                 88227 integrals
  iter     4 energy = -303.7805957185 delta = 2.46115e-04
                 97660 integrals
  iter     5 energy = -303.7806026926 delta = 1.22732e-04
                 89629 integrals
  iter     6 energy = -303.7806062872 delta = 5.65752e-05
                 93899 integrals
  iter     7 energy = -303.7806144387 delta = 2.82690e-04
                 98792 integrals
  iter     8 energy = -303.7806141568 delta = 8.25389e-07
                 87917 integrals
  iter     9 energy = -303.7806141581 delta = 2.25772e-07
                 98973 integrals
  iter    10 energy = -303.7806141568 delta = 2.60860e-08

  HOMO is     3 B1g =  -0.341422
  LUMO is     5 B2u =   0.482080

  total scf energy = -303.7806141568
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.

  WARNING: MBPT2: gap between frozen and active virtual orbitals is 0.134653 au


  Memory used for integral intermediates: 1246184 Bytes
  Memory used for integral storage:       10110804 Bytes
  Size of global distributed array:       10321920 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  0.7% complete
    working on shell pair (  7   2), 10.7% complete
    working on shell pair ( 10   5), 20.7% complete
    working on shell pair ( 12  12), 30.7% complete
    working on shell pair ( 15   0), 40.7% complete
    working on shell pair ( 16  14), 50.7% complete
    working on shell pair ( 18   9), 60.7% complete
    working on shell pair ( 20   0), 70.7% complete
    working on shell pair ( 21   9), 80.7% complete
    working on shell pair ( 22  17), 90.7% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  0.7% complete
    working on shell pair (  7   2), 10.7% complete
    working on shell pair ( 10   5), 20.7% complete
    working on shell pair ( 12  12), 30.7% complete
    working on shell pair ( 15   0), 40.7% complete
    working on shell pair ( 16  14), 50.7% complete
    working on shell pair ( 18   9), 60.7% complete
    working on shell pair ( 20   0), 70.7% complete
    working on shell pair ( 21   9), 80.7% complete
    working on shell pair ( 22  17), 90.7% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.02149673  5  Ag  5  Ag ->  5 B1u  5 B1u (+-+-)
     2  -0.01970292  4 B1u  4 B1u ->  4  Au  4  Au (+-+-)
     3  -0.01831618  4 B1u  4  Ag ->  4  Au  4 B1g (+-+-)
     4  -0.01813646  4 B1u  4 B1u ->  4 B1g  4 B1g (+-+-)
     5  -0.01813646  4 B3u  4 B3u ->  4 B3g  4 B3g (+-+-)
     6  -0.01813646  4 B2u  4 B2u ->  4 B2g  4 B2g (+-+-)
     7  -0.01746917  4  Ag  4  Ag ->  4 B1g  4 B1g (+-+-)
     8  -0.01741695  4  Ag  4  Ag ->  5 B2u  5 B2u (+-+-)
     9  -0.01705286  4  Ag  4  Ag ->  5 B3u  5 B3u (+-+-)
    10  -0.01659902  4 B2u  4 B2u ->  5  Au  5  Au (+-+-)

  RHF energy [au]:                   -303.780614156843
  MP2 correlation energy [au]:         -0.288087024617
  MP2 energy [au]:                   -304.068701181460

  D1(MP2)                =   0.00662558
  S2 matrix 1-norm       =   0.00568460
  S2 matrix inf-norm     =   0.00914195
  S2 diagnostic          =   0.00196912

  Largest S2 values (unique determinants):
     1  -0.00530442  3 B1u ->  5 B1u
     2   0.00530442  3 B3u ->  5 B3u
     3  -0.00530442  3 B2u ->  5 B2u
     4   0.00383754  3 B1u ->  6 B1u
     5   0.00383754  3 B2u ->  6 B2u
     6  -0.00383754  3 B3u ->  6 B3u
     7  -0.00227846  2 B1g ->  5 B1g
     8   0.00227846  2 B3g ->  5 B3g
     9   0.00227846  2 B2g ->  5 B2g
    10   0.00211178  2  Au ->  3  Au

  D2(MP1) =   0.10126052

  CPHF: iter =  1 rms(P) = 0.0078864202 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003893900 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000206780 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000009317 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000000646 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000000026 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   H  -0.0002215422  -0.0002215422  -0.0002215422
       2   H   0.0002215422   0.0002215422  -0.0002215422
       3   H  -0.0002215422   0.0002215422   0.0002215422
       4   H   0.0002215422  -0.0002215422   0.0002215422
       5   H   0.0002215422   0.0002215422   0.0002215422
       6   H  -0.0002215422  -0.0002215422   0.0002215422
       7   H   0.0002215422  -0.0002215422  -0.0002215422
       8   H  -0.0002215422   0.0002215422  -0.0002215422
       9   C  -0.0257514300  -0.0257514300  -0.0257514300
      10   C   0.0257514300   0.0257514300  -0.0257514300
      11   C  -0.0257514300   0.0257514300   0.0257514300
      12   C   0.0257514300  -0.0257514300   0.0257514300
      13   C   0.0257514300   0.0257514300   0.0257514300
      14   C  -0.0257514300  -0.0257514300   0.0257514300
      15   C   0.0257514300  -0.0257514300  -0.0257514300
      16   C  -0.0257514300   0.0257514300  -0.0257514300

  Value of the MolecularEnergy: -304.0687011815


  Gradient of the MolecularEnergy:
      1    0.0628530844
      2   -0.0643879737

  MBPT2:
    Function Parameters:
      value_accuracy    = 2.346844e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: C8H8
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    1.4040000000     1.4040000000     1.4040000000]
           2     H [   -1.4040000000    -1.4040000000     1.4040000000]
           3     H [    1.4040000000    -1.4040000000    -1.4040000000]
           4     H [   -1.4040000000     1.4040000000    -1.4040000000]
           5     H [   -1.4040000000    -1.4040000000    -1.4040000000]
           6     H [    1.4040000000     1.4040000000    -1.4040000000]
           7     H [   -1.4040000000     1.4040000000     1.4040000000]
           8     H [    1.4040000000    -1.4040000000     1.4040000000]
           9     C [    0.7760000000     0.7760000000     0.7760000000]
          10     C [   -0.7760000000    -0.7760000000     0.7760000000]
          11     C [    0.7760000000    -0.7760000000    -0.7760000000]
          12     C [   -0.7760000000     0.7760000000    -0.7760000000]
          13     C [   -0.7760000000    -0.7760000000    -0.7760000000]
          14     C [    0.7760000000     0.7760000000    -0.7760000000]
          15     C [   -0.7760000000     0.7760000000     0.7760000000]
          16     C [    0.7760000000    -0.7760000000     0.7760000000]
        }
      )
      Atomic Masses:
          1.00783    1.00783    1.00783    1.00783    1.00783
          1.00783    1.00783    1.00783   12.00000   12.00000
         12.00000   12.00000   12.00000   12.00000   12.00000
         12.00000

      Bonds:
        STRE       s1     1.08773    1    9         H-C
        STRE       s2     1.08773    2   10         H-C
        STRE       s3     1.08773    3   11         H-C
        STRE       s4     1.08773    4   12         H-C
        STRE       s5     1.08773    5   13         H-C
        STRE       s6     1.55200   10   13         C-C
        STRE       s7     1.55200   11   13         C-C
        STRE       s8     1.55200   12   13         C-C
        STRE       s9     1.08773    6   14         H-C
        STRE      s10     1.55200    9   14         C-C
        STRE      s11     1.55200   11   14         C-C
        STRE      s12     1.55200   12   14         C-C
        STRE      s13     1.08773    7   15         H-C
        STRE      s14     1.55200    9   15         C-C
        STRE      s15     1.55200   10   15         C-C
        STRE      s16     1.55200   12   15         C-C
        STRE      s17     1.08773    8   16         H-C
        STRE      s18     1.55200    9   16         C-C
        STRE      s19     1.55200   10   16         C-C
        STRE      s20     1.55200   11   16         C-C
      Bends:
        BEND       b1   125.26439    6   14    9      H-C-C
        BEND       b2   125.26439    7   15    9      H-C-C
        BEND       b3   125.26439    8   16    9      H-C-C
        BEND       b4   125.26439    5   13   10      H-C-C
        BEND       b5   125.26439    7   15   10      H-C-C
        BEND       b6    90.00000    9   15   10      C-C-C
        BEND       b7   125.26439    8   16   10      H-C-C
        BEND       b8    90.00000    9   16   10      C-C-C
        BEND       b9   125.26439    5   13   11      H-C-C
        BEND      b10    90.00000   10   13   11      C-C-C
        BEND      b11   125.26439    6   14   11      H-C-C
        BEND      b12    90.00000    9   14   11      C-C-C
        BEND      b13   125.26439    8   16   11      H-C-C
        BEND      b14    90.00000    9   16   11      C-C-C
        BEND      b15    90.00000   10   16   11      C-C-C
        BEND      b16   125.26439    5   13   12      H-C-C
        BEND      b17    90.00000   10   13   12      C-C-C
        BEND      b18    90.00000   11   13   12      C-C-C
        BEND      b19   125.26439    6   14   12      H-C-C
        BEND      b20    90.00000    9   14   12      C-C-C
        BEND      b21    90.00000   11   14   12      C-C-C
        BEND      b22   125.26439    7   15   12      H-C-C
        BEND      b23    90.00000    9   15   12      C-C-C
        BEND      b24    90.00000   10   15   12      C-C-C
        BEND      b25   125.26439    2   10   13      H-C-C
        BEND      b26   125.26439    3   11   13      H-C-C
        BEND      b27   125.26439    4   12   13      H-C-C
        BEND      b28   125.26439    1    9   14      H-C-C
        BEND      b29   125.26439    3   11   14      H-C-C
        BEND      b30    90.00000   13   11   14      C-C-C
        BEND      b31   125.26439    4   12   14      H-C-C
        BEND      b32    90.00000   13   12   14      C-C-C
        BEND      b33   125.26439    1    9   15      H-C-C
        BEND      b34    90.00000   14    9   15      C-C-C
        BEND      b35   125.26439    2   10   15      H-C-C
        BEND      b36    90.00000   13   10   15      C-C-C
        BEND      b37   125.26439    4   12   15      H-C-C
        BEND      b38    90.00000   13   12   15      C-C-C
        BEND      b39    90.00000   14   12   15      C-C-C
        BEND      b40   125.26439    1    9   16      H-C-C
        BEND      b41    90.00000   14    9   16      C-C-C
        BEND      b42    90.00000   15    9   16      C-C-C
        BEND      b43   125.26439    2   10   16      H-C-C
        BEND      b44    90.00000   13   10   16      C-C-C
        BEND      b45    90.00000   15   10   16      C-C-C
        BEND      b46   125.26439    3   11   16      H-C-C
        BEND      b47    90.00000   13   11   16      C-C-C
        BEND      b48    90.00000   14   11   16      C-C-C
      Torsions:
        TORS       t1    90.00000   15   10   13   11   C-C-C-C
        TORS       t2    -0.00000   16   10   13   11   C-C-C-C
        TORS       t3     0.00000   15   10   13   12   C-C-C-C
        TORS       t4   -90.00000   16   10   13   12   C-C-C-C
        TORS       t5   -90.00000   14   11   13   10   C-C-C-C
        TORS       t6    -0.00000   16   11   13   10   C-C-C-C
        TORS       t7    -0.00000   14   11   13   12   C-C-C-C
        TORS       t8    90.00000   16   11   13   12   C-C-C-C
        TORS       t9    90.00000   14   12   13   10   C-C-C-C
        TORS      t10    -0.00000   15   12   13   10   C-C-C-C
        TORS      t11    -0.00000   14   12   13   11   C-C-C-C
        TORS      t12   -90.00000   15   12   13   11   C-C-C-C
        TORS      t13   -90.00000   15    9   14   11   C-C-C-C
        TORS      t14    -0.00000   16    9   14   11   C-C-C-C
        TORS      t15    -0.00000   15    9   14   12   C-C-C-C
        TORS      t16    90.00000   16    9   14   12   C-C-C-C
        TORS      t17    90.00000   13   11   14    9   C-C-C-C
        TORS      t18     0.00000   16   11   14    9   C-C-C-C
        TORS      t19    -0.00000   13   11   14   12   C-C-C-C
        TORS      t20   -90.00000   16   11   14   12   C-C-C-C
        TORS      t21   -90.00000   13   12   14    9   C-C-C-C
        TORS      t22    -0.00000   15   12   14    9   C-C-C-C
        TORS      t23    -0.00000   13   12   14   11   C-C-C-C
        TORS      t24    90.00000   15   12   14   11   C-C-C-C
        TORS      t25    90.00000   14    9   15   10   C-C-C-C
        TORS      t26    -0.00000   16    9   15   10   C-C-C-C
        TORS      t27    -0.00000   14    9   15   12   C-C-C-C
        TORS      t28   -90.00000   16    9   15   12   C-C-C-C
        TORS      t29   -90.00000   13   10   15    9   C-C-C-C
        TORS      t30    -0.00000   16   10   15    9   C-C-C-C
        TORS      t31    -0.00000   13   10   15   12   C-C-C-C
        TORS      t32    90.00000   16   10   15   12   C-C-C-C
        TORS      t33    90.00000   13   12   15    9   C-C-C-C
        TORS      t34    -0.00000   14   12   15    9   C-C-C-C
        TORS      t35     0.00000   13   12   15   10   C-C-C-C
        TORS      t36   -90.00000   14   12   15   10   C-C-C-C
        TORS      t37   -90.00000   14    9   16   10   C-C-C-C
        TORS      t38    -0.00000   15    9   16   10   C-C-C-C
        TORS      t39     0.00000   14    9   16   11   C-C-C-C
        TORS      t40    90.00000   15    9   16   11   C-C-C-C
        TORS      t41    90.00000   13   10   16    9   C-C-C-C
        TORS      t42    -0.00000   15   10   16    9   C-C-C-C
        TORS      t43    -0.00000   13   10   16   11   C-C-C-C
        TORS      t44   -90.00000   15   10   16   11   C-C-C-C
        TORS      t45   -90.00000   13   11   16    9   C-C-C-C
        TORS      t46    -0.00000   14   11   16    9   C-C-C-C
        TORS      t47    -0.00000   13   11   16   10   C-C-C-C
        TORS      t48    90.00000   14   11   16   10   C-C-C-C

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 48
      nshell = 24
      nprim  = 72
      name = "STO-3G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 2.346844e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: C8H8
        molecule: (
          symmetry = d2h
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     H [    1.4040000000     1.4040000000     1.4040000000]
             2     H [   -1.4040000000    -1.4040000000     1.4040000000]
             3     H [    1.4040000000    -1.4040000000    -1.4040000000]
             4     H [   -1.4040000000     1.4040000000    -1.4040000000]
             5     H [   -1.4040000000    -1.4040000000    -1.4040000000]
             6     H [    1.4040000000     1.4040000000    -1.4040000000]
             7     H [   -1.4040000000     1.4040000000     1.4040000000]
             8     H [    1.4040000000    -1.4040000000     1.4040000000]
             9     C [    0.7760000000     0.7760000000     0.7760000000]
            10     C [   -0.7760000000    -0.7760000000     0.7760000000]
            11     C [    0.7760000000    -0.7760000000    -0.7760000000]
            12     C [   -0.7760000000     0.7760000000    -0.7760000000]
            13     C [   -0.7760000000    -0.7760000000    -0.7760000000]
            14     C [    0.7760000000     0.7760000000    -0.7760000000]
            15     C [   -0.7760000000     0.7760000000     0.7760000000]
            16     C [    0.7760000000    -0.7760000000     0.7760000000]
          }
        )
        Atomic Masses:
            1.00783    1.00783    1.00783    1.00783    1.00783
            1.00783    1.00783    1.00783   12.00000   12.00000
           12.00000   12.00000   12.00000   12.00000   12.00000
           12.00000

      GaussianBasisSet:
        nbasis = 48
        nshell = 24
        nprim  = 72
        name = "STO-3G"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0.0000000000
        ndocc = 28
        docc = [ 5 3 3 3 2 4 4 4 ]


  The following keywords in "symm1_cubmp284sto3gd2h.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                         CPU  Wall
mpqc:                                  37.42 49.43
  calc:                                36.22 48.19
    mp2-mem:                           36.22 48.19
      Laj:                              0.48  0.47
        make_gmat for Laj:              0.42  0.41
          gmat:                         0.42  0.41
      Pab and Wab:                      0.00  0.00
      Pkj and Wkj:                      0.42  0.41
        make_gmat for Wkj:              0.37  0.36
          gmat:                         0.37  0.36
      cphf:                             2.03  2.03
        gmat:                           2.02  2.00
      hcore contrib.:                   0.68  0.68
      mp2 passes:                      21.13 26.75
        1. q.b.t.:                      0.08  0.07
        2. q.b.t.:                      0.15  0.15
        3. q.t.:                        0.43  0.43
        3.qbt+4.qbt+non-sep contrib.:  12.95 17.67
        4. q.t.:                        0.29  0.29
        Pab and Wab:                    0.09  0.09
        Pkj and Wkj:                    0.16  0.16
        Waj and Laj:                    0.13  0.13
        compute ecorr:                  0.01  0.02
        divide (ia|jb)'s:               0.01  0.01
        erep+1.qt+2.qt:                 6.80  7.70
      overlap contrib.:                 0.08  0.08
      sep 2PDM contrib.:                9.54 15.88
      vector:                           0.94  0.97
        density:                        0.00  0.01
        evals:                          0.03  0.01
        extrap:                         0.01  0.02
        fock:                           0.74  0.77
          accum:                        0.00  0.00
          ao_gmat:                      0.58  0.61
            start thread:               0.58  0.57
            stop thread:                0.00  0.05
          init pmax:                    0.01  0.00
          local data:                   0.00  0.01
          setup:                        0.06  0.06
          sum:                          0.00  0.00
          symm:                         0.07  0.08
  input:                                1.17  1.21
    vector:                             0.77  0.80
      density:                          0.00  0.00
      evals:                            0.00  0.01
      extrap:                           0.03  0.02
      fock:                             0.62  0.65
        accum:                          0.00  0.00
        ao_gmat:                        0.51  0.54
          start thread:                 0.51  0.51
          stop thread:                  0.00  0.03
        init pmax:                      0.00  0.00
        local data:                     0.01  0.00
        setup:                          0.05  0.04
        sum:                            0.00  0.00
        symm:                           0.05  0.06

  End Time: Sat Apr  6 14:22:19 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_cubmp284sto3gd2h.qci0000644001335200001440000000317610250460754023456 0ustar  cljanssuserstest_basis:
STO-3G
method:
mp2
followed:

fzv:
4
fixed:

test_method:
scf mp2
frequencies:
no
test_molecule_symmetry:
d2h  c2v  cs   c2   ci   c1                          d2h  c2v  cs   c2   ci   c1  

label:
symmetry test series 1
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
test_molecule_fzv:
2    2    2    2    2    2                        4    4    4    4    4    4

state:
1
optimize:
no
docc:
auto
fzc:
8
molecule:
  H   1.404   1.404   1.404
  H  -1.404  -1.404   1.404
  H   1.404  -1.404  -1.404
  H  -1.404   1.404  -1.404
  H  -1.404  -1.404  -1.404
  H   1.404   1.404  -1.404
  H  -1.404   1.404   1.404
  H   1.404  -1.404   1.404
  C   0.776   0.776   0.776
  C  -0.776  -0.776   0.776
  C   0.776  -0.776  -0.776
  C  -0.776   0.776  -0.776
  C  -0.776  -0.776  -0.776
  C   0.776   0.776  -0.776
  C  -0.776   0.776   0.776
  C   0.776  -0.776   0.776

test_molecule:
c2h2 c2h2 c2h2 c2h2 c2h2 c2h2                        cub  cub  cub  cub  cub  cub

grid:
default
test_molecule_fzc:
2    2    2    2    2    2                        8    8    8    8    8    8

basis:
STO-3G
checkpoint:
no
restart:
no
cub:
  H   1.404   1.404   1.404
  H  -1.404  -1.404   1.404
  H   1.404  -1.404  -1.404
  H  -1.404   1.404  -1.404
  H  -1.404  -1.404  -1.404
  H   1.404   1.404  -1.404
  H  -1.404   1.404   1.404
  H   1.404  -1.404   1.404
  C   0.776   0.776   0.776
  C  -0.776  -0.776   0.776
  C   0.776  -0.776  -0.776
  C  -0.776   0.776  -0.776
  C  -0.776  -0.776  -0.776
  C   0.776   0.776  -0.776
  C  -0.776   0.776   0.776
  C   0.776  -0.776   0.776

symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_cubscfsto3gc1.in0000644001335200001440000000461310250460754023034 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 1
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     H     [     1.404000000000     1.404000000000     1.404000000000 ]
     H     [    -1.404000000000    -1.404000000000     1.404000000000 ]
     H     [     1.404000000000    -1.404000000000    -1.404000000000 ]
     H     [    -1.404000000000     1.404000000000    -1.404000000000 ]
     H     [    -1.404000000000    -1.404000000000    -1.404000000000 ]
     H     [     1.404000000000     1.404000000000    -1.404000000000 ]
     H     [    -1.404000000000     1.404000000000     1.404000000000 ]
     H     [     1.404000000000    -1.404000000000     1.404000000000 ]
     C     [     0.776000000000     0.776000000000     0.776000000000 ]
     C     [    -0.776000000000    -0.776000000000     0.776000000000 ]
     C     [     0.776000000000    -0.776000000000    -0.776000000000 ]
     C     [    -0.776000000000     0.776000000000    -0.776000000000 ]
     C     [    -0.776000000000    -0.776000000000    -0.776000000000 ]
     C     [     0.776000000000     0.776000000000    -0.776000000000 ]
     C     [    -0.776000000000     0.776000000000     0.776000000000 ]
     C     [     0.776000000000    -0.776000000000     0.776000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_cubscfsto3gc1.out0000644001335200001440000004151710250460754023241 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:22:19 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 116 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 42 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 28 ]
      nbasis = 48

  CLSCF::init: total charge = 0

  docc = [ 28 ]
  nbasis = 48

  Molecular formula C8H8

  MPQC options:
    matrixkit     = 
    filename      = symm1_cubscfsto3gc1
    restart_file  = symm1_cubscfsto3gc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 597256 bytes
  integral cache = 31383928 bytes
  Using symmetric orthogonalization.
  n(SO):            48
  Maximum orthogonalization residual = 3.1974
  Minimum orthogonalization residual = 0.16589
  Using symmetric orthogonalization.
  n(SO):            48
  Maximum orthogonalization residual = 3.1974
  Minimum orthogonalization residual = 0.16589
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 597256 bytes
      integral cache = 31383928 bytes
      Starting from core Hamiltonian guess

      nuclear repulsion energy =  370.7642087535

                    618288 integrals
      iter     1 energy = -302.6043980693 delta = 2.31071e-01
                    688554 integrals
      iter     2 energy = -303.7280142656 delta = 5.43481e-02
                    636080 integrals
      iter     3 energy = -303.7785928090 delta = 1.60707e-02
                    712546 integrals
      iter     4 energy = -303.7806018365 delta = 4.32824e-03
                    723876 integrals
      iter     5 energy = -303.7806137908 delta = 3.43333e-04
                    630186 integrals
      iter     6 energy = -303.7806151180 delta = 3.90380e-05
                    731474 integrals
      iter     7 energy = -303.7806141568 delta = 4.41945e-06

      HOMO is    28   A =  -0.341422
      LUMO is    29   A =   0.482080

      total scf energy = -303.7806141568

  nuclear repulsion energy =  370.7642087535

                620464 integrals
  iter     1 energy = -303.7848973627 delta = 2.39768e-01
                717300 integrals
  iter     2 energy = -303.7804452137 delta = 1.08607e-03
                676030 integrals
  iter     3 energy = -303.7805651787 delta = 4.81054e-04
                652046 integrals
  iter     4 energy = -303.7805956232 delta = 2.08770e-04
                724648 integrals
  iter     5 energy = -303.7806026399 delta = 1.05837e-04
                662866 integrals
  iter     6 energy = -303.7806063527 delta = 5.04482e-05
                696594 integrals
  iter     7 energy = -303.7806144431 delta = 2.42967e-04
                733878 integrals
  iter     8 energy = -303.7806141568 delta = 5.88544e-07
                670122 integrals
  iter     9 energy = -303.7806141557 delta = 2.92769e-07
                734982 integrals
  iter    10 energy = -303.7806141568 delta = 4.25369e-08

  HOMO is    28   A =  -0.341422
  LUMO is    29   A =   0.482080

  total scf energy = -303.7806141568

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0008496419   0.0008496419   0.0008496419
       2   H  -0.0008496419  -0.0008496419   0.0008496419
       3   H   0.0008496419  -0.0008496419  -0.0008496419
       4   H  -0.0008496419   0.0008496419  -0.0008496419
       5   H  -0.0008496419  -0.0008496419  -0.0008496419
       6   H   0.0008496419   0.0008496419  -0.0008496419
       7   H  -0.0008496419   0.0008496419   0.0008496419
       8   H   0.0008496419  -0.0008496419   0.0008496419
       9   C  -0.0079108576  -0.0079108576  -0.0079108576
      10   C   0.0079108576   0.0079108576  -0.0079108576
      11   C  -0.0079108576   0.0079108576   0.0079108576
      12   C   0.0079108576  -0.0079108576   0.0079108576
      13   C   0.0079108576   0.0079108576   0.0079108576
      14   C  -0.0079108576  -0.0079108576   0.0079108576
      15   C   0.0079108576  -0.0079108576  -0.0079108576
      16   C  -0.0079108576   0.0079108576  -0.0079108576

  Value of the MolecularEnergy: -303.7806141568


  Gradient of the MolecularEnergy:
      1    0.0202396212
      2   -0.0143531294

  Function Parameters:
    value_accuracy    = 1.454890e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.454890e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C8H8
    molecule: (
      symmetry = c1
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    1.4040000000     1.4040000000     1.4040000000]
         2     H [   -1.4040000000    -1.4040000000     1.4040000000]
         3     H [    1.4040000000    -1.4040000000    -1.4040000000]
         4     H [   -1.4040000000     1.4040000000    -1.4040000000]
         5     H [   -1.4040000000    -1.4040000000    -1.4040000000]
         6     H [    1.4040000000     1.4040000000    -1.4040000000]
         7     H [   -1.4040000000     1.4040000000     1.4040000000]
         8     H [    1.4040000000    -1.4040000000     1.4040000000]
         9     C [    0.7760000000     0.7760000000     0.7760000000]
        10     C [   -0.7760000000    -0.7760000000     0.7760000000]
        11     C [    0.7760000000    -0.7760000000    -0.7760000000]
        12     C [   -0.7760000000     0.7760000000    -0.7760000000]
        13     C [   -0.7760000000    -0.7760000000    -0.7760000000]
        14     C [    0.7760000000     0.7760000000    -0.7760000000]
        15     C [   -0.7760000000     0.7760000000     0.7760000000]
        16     C [    0.7760000000    -0.7760000000     0.7760000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783    1.00783    1.00783    1.00783
        1.00783    1.00783    1.00783   12.00000   12.00000
       12.00000   12.00000   12.00000   12.00000   12.00000
       12.00000

    Bonds:
      STRE       s1     1.08773    1    9         H-C
      STRE       s2     1.08773    2   10         H-C
      STRE       s3     1.08773    3   11         H-C
      STRE       s4     1.08773    4   12         H-C
      STRE       s5     1.08773    5   13         H-C
      STRE       s6     1.55200   10   13         C-C
      STRE       s7     1.55200   11   13         C-C
      STRE       s8     1.55200   12   13         C-C
      STRE       s9     1.08773    6   14         H-C
      STRE      s10     1.55200    9   14         C-C
      STRE      s11     1.55200   11   14         C-C
      STRE      s12     1.55200   12   14         C-C
      STRE      s13     1.08773    7   15         H-C
      STRE      s14     1.55200    9   15         C-C
      STRE      s15     1.55200   10   15         C-C
      STRE      s16     1.55200   12   15         C-C
      STRE      s17     1.08773    8   16         H-C
      STRE      s18     1.55200    9   16         C-C
      STRE      s19     1.55200   10   16         C-C
      STRE      s20     1.55200   11   16         C-C
    Bends:
      BEND       b1   125.26439    6   14    9      H-C-C
      BEND       b2   125.26439    7   15    9      H-C-C
      BEND       b3   125.26439    8   16    9      H-C-C
      BEND       b4   125.26439    5   13   10      H-C-C
      BEND       b5   125.26439    7   15   10      H-C-C
      BEND       b6    90.00000    9   15   10      C-C-C
      BEND       b7   125.26439    8   16   10      H-C-C
      BEND       b8    90.00000    9   16   10      C-C-C
      BEND       b9   125.26439    5   13   11      H-C-C
      BEND      b10    90.00000   10   13   11      C-C-C
      BEND      b11   125.26439    6   14   11      H-C-C
      BEND      b12    90.00000    9   14   11      C-C-C
      BEND      b13   125.26439    8   16   11      H-C-C
      BEND      b14    90.00000    9   16   11      C-C-C
      BEND      b15    90.00000   10   16   11      C-C-C
      BEND      b16   125.26439    5   13   12      H-C-C
      BEND      b17    90.00000   10   13   12      C-C-C
      BEND      b18    90.00000   11   13   12      C-C-C
      BEND      b19   125.26439    6   14   12      H-C-C
      BEND      b20    90.00000    9   14   12      C-C-C
      BEND      b21    90.00000   11   14   12      C-C-C
      BEND      b22   125.26439    7   15   12      H-C-C
      BEND      b23    90.00000    9   15   12      C-C-C
      BEND      b24    90.00000   10   15   12      C-C-C
      BEND      b25   125.26439    2   10   13      H-C-C
      BEND      b26   125.26439    3   11   13      H-C-C
      BEND      b27   125.26439    4   12   13      H-C-C
      BEND      b28   125.26439    1    9   14      H-C-C
      BEND      b29   125.26439    3   11   14      H-C-C
      BEND      b30    90.00000   13   11   14      C-C-C
      BEND      b31   125.26439    4   12   14      H-C-C
      BEND      b32    90.00000   13   12   14      C-C-C
      BEND      b33   125.26439    1    9   15      H-C-C
      BEND      b34    90.00000   14    9   15      C-C-C
      BEND      b35   125.26439    2   10   15      H-C-C
      BEND      b36    90.00000   13   10   15      C-C-C
      BEND      b37   125.26439    4   12   15      H-C-C
      BEND      b38    90.00000   13   12   15      C-C-C
      BEND      b39    90.00000   14   12   15      C-C-C
      BEND      b40   125.26439    1    9   16      H-C-C
      BEND      b41    90.00000   14    9   16      C-C-C
      BEND      b42    90.00000   15    9   16      C-C-C
      BEND      b43   125.26439    2   10   16      H-C-C
      BEND      b44    90.00000   13   10   16      C-C-C
      BEND      b45    90.00000   15   10   16      C-C-C
      BEND      b46   125.26439    3   11   16      H-C-C
      BEND      b47    90.00000   13   11   16      C-C-C
      BEND      b48    90.00000   14   11   16      C-C-C
    Torsions:
      TORS       t1    90.00000   15   10   13   11   C-C-C-C
      TORS       t2    -0.00000   16   10   13   11   C-C-C-C
      TORS       t3    -0.00000   15   10   13   12   C-C-C-C
      TORS       t4   -90.00000   16   10   13   12   C-C-C-C
      TORS       t5   -90.00000   14   11   13   10   C-C-C-C
      TORS       t6    -0.00000   16   11   13   10   C-C-C-C
      TORS       t7    -0.00000   14   11   13   12   C-C-C-C
      TORS       t8    90.00000   16   11   13   12   C-C-C-C
      TORS       t9    90.00000   14   12   13   10   C-C-C-C
      TORS      t10    -0.00000   15   12   13   10   C-C-C-C
      TORS      t11    -0.00000   14   12   13   11   C-C-C-C
      TORS      t12   -90.00000   15   12   13   11   C-C-C-C
      TORS      t13   -90.00000   15    9   14   11   C-C-C-C
      TORS      t14    -0.00000   16    9   14   11   C-C-C-C
      TORS      t15    -0.00000   15    9   14   12   C-C-C-C
      TORS      t16    90.00000   16    9   14   12   C-C-C-C
      TORS      t17    90.00000   13   11   14    9   C-C-C-C
      TORS      t18    -0.00000   16   11   14    9   C-C-C-C
      TORS      t19    -0.00000   13   11   14   12   C-C-C-C
      TORS      t20   -90.00000   16   11   14   12   C-C-C-C
      TORS      t21   -90.00000   13   12   14    9   C-C-C-C
      TORS      t22    -0.00000   15   12   14    9   C-C-C-C
      TORS      t23    -0.00000   13   12   14   11   C-C-C-C
      TORS      t24    90.00000   15   12   14   11   C-C-C-C
      TORS      t25    90.00000   14    9   15   10   C-C-C-C
      TORS      t26    -0.00000   16    9   15   10   C-C-C-C
      TORS      t27    -0.00000   14    9   15   12   C-C-C-C
      TORS      t28   -90.00000   16    9   15   12   C-C-C-C
      TORS      t29   -90.00000   13   10   15    9   C-C-C-C
      TORS      t30    -0.00000   16   10   15    9   C-C-C-C
      TORS      t31    -0.00000   13   10   15   12   C-C-C-C
      TORS      t32    90.00000   16   10   15   12   C-C-C-C
      TORS      t33    90.00000   13   12   15    9   C-C-C-C
      TORS      t34    -0.00000   14   12   15    9   C-C-C-C
      TORS      t35    -0.00000   13   12   15   10   C-C-C-C
      TORS      t36   -90.00000   14   12   15   10   C-C-C-C
      TORS      t37   -90.00000   14    9   16   10   C-C-C-C
      TORS      t38    -0.00000   15    9   16   10   C-C-C-C
      TORS      t39    -0.00000   14    9   16   11   C-C-C-C
      TORS      t40    90.00000   15    9   16   11   C-C-C-C
      TORS      t41    90.00000   13   10   16    9   C-C-C-C
      TORS      t42    -0.00000   15   10   16    9   C-C-C-C
      TORS      t43    -0.00000   13   10   16   11   C-C-C-C
      TORS      t44   -90.00000   15   10   16   11   C-C-C-C
      TORS      t45   -90.00000   13   11   16    9   C-C-C-C
      TORS      t46    -0.00000   14   11   16    9   C-C-C-C
      TORS      t47    -0.00000   13   11   16   10   C-C-C-C
      TORS      t48    90.00000   14   11   16   10   C-C-C-C

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 48
    nshell = 24
    nprim  = 72
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.024844  0.975156
      2    H    0.024844  0.975156
      3    H    0.024844  0.975156
      4    H    0.024844  0.975156
      5    H    0.024844  0.975156
      6    H    0.024844  0.975156
      7    H    0.024844  0.975156
      8    H    0.024844  0.975156
      9    C   -0.024844  3.121042  2.903802
     10    C   -0.024844  3.121042  2.903802
     11    C   -0.024844  3.121042  2.903802
     12    C   -0.024844  3.121042  2.903802
     13    C   -0.024844  3.121042  2.903802
     14    C   -0.024844  3.121042  2.903802
     15    C   -0.024844  3.121042  2.903802
     16    C   -0.024844  3.121042  2.903802

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 28
    docc = [ 28 ]

  The following keywords in "symm1_cubscfsto3gc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         19.59 22.44
  NAO:                         0.04  0.03
  calc:                       19.19 22.06
    compute gradient:         11.78 14.26
      nuc rep:                 0.00  0.00
      one electron gradient:   0.68  0.68
      overlap gradient:        0.08  0.08
      two electron gradient:  11.02 13.50
        contribution:         10.24 12.72
          start thread:       10.23 10.37
          stop thread:         0.00  2.35
        setup:                 0.78  0.77
    vector:                    7.41  7.79
      density:                 0.02  0.01
      evals:                   0.05  0.06
      extrap:                  0.05  0.05
      fock:                    3.50  3.69
        accum:                 0.00  0.00
        ao_gmat:               3.47  3.67
          start thread:        3.47  3.46
          stop thread:         0.00  0.20
        init pmax:             0.01  0.00
        local data:            0.02  0.01
        setup:                 0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.00  0.01
      vector:                  3.50  3.68
        density:               0.02  0.01
        evals:                 0.04  0.04
        extrap:                0.04  0.03
        fock:                  3.14  3.33
          accum:               0.00  0.00
          ao_gmat:             3.14  3.32
            start thread:      3.14  3.17
            stop thread:       0.00  0.15
          init pmax:           0.00  0.00
          local data:          0.00  0.00
          setup:               0.00  0.00
          sum:                 0.00  0.00
          symm:                0.00  0.01
  input:                       0.34  0.33

  End Time: Sat Apr  6 14:22:42 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_cubscfsto3gc1.qci0000644001335200001440000000317310250460754023202 0ustar  cljanssuserstest_basis:
STO-3G
method:
scf
followed:

fzv:

fixed:

test_method:
scf mp2
frequencies:
no
test_molecule_symmetry:
d2h  c2v  cs   c2   ci   c1                          d2h  c2v  cs   c2   ci   c1  

label:
symmetry test series 1
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
test_molecule_fzv:
2    2    2    2    2    2                        4    4    4    4    4    4

state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  H   1.404   1.404   1.404
  H  -1.404  -1.404   1.404
  H   1.404  -1.404  -1.404
  H  -1.404   1.404  -1.404
  H  -1.404  -1.404  -1.404
  H   1.404   1.404  -1.404
  H  -1.404   1.404   1.404
  H   1.404  -1.404   1.404
  C   0.776   0.776   0.776
  C  -0.776  -0.776   0.776
  C   0.776  -0.776  -0.776
  C  -0.776   0.776  -0.776
  C  -0.776  -0.776  -0.776
  C   0.776   0.776  -0.776
  C  -0.776   0.776   0.776
  C   0.776  -0.776   0.776

test_molecule:
c2h2 c2h2 c2h2 c2h2 c2h2 c2h2                        cub  cub  cub  cub  cub  cub

grid:
default
test_molecule_fzc:
2    2    2    2    2    2                        8    8    8    8    8    8

basis:
STO-3G
checkpoint:
no
restart:
no
cub:
  H   1.404   1.404   1.404
  H  -1.404  -1.404   1.404
  H   1.404  -1.404  -1.404
  H  -1.404   1.404  -1.404
  H  -1.404  -1.404  -1.404
  H   1.404   1.404  -1.404
  H  -1.404   1.404   1.404
  H   1.404  -1.404   1.404
  C   0.776   0.776   0.776
  C  -0.776  -0.776   0.776
  C   0.776  -0.776  -0.776
  C  -0.776   0.776  -0.776
  C  -0.776  -0.776  -0.776
  C   0.776   0.776  -0.776
  C  -0.776   0.776   0.776
  C   0.776  -0.776   0.776

symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_cubscfsto3gc2.in0000644001335200001440000000461310250460754023035 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 1
% molecule specification
molecule: (
  symmetry = C2
  unit = angstrom
  { atoms geometry } = {
     H     [     1.404000000000     1.404000000000     1.404000000000 ]
     H     [    -1.404000000000    -1.404000000000     1.404000000000 ]
     H     [     1.404000000000    -1.404000000000    -1.404000000000 ]
     H     [    -1.404000000000     1.404000000000    -1.404000000000 ]
     H     [    -1.404000000000    -1.404000000000    -1.404000000000 ]
     H     [     1.404000000000     1.404000000000    -1.404000000000 ]
     H     [    -1.404000000000     1.404000000000     1.404000000000 ]
     H     [     1.404000000000    -1.404000000000     1.404000000000 ]
     C     [     0.776000000000     0.776000000000     0.776000000000 ]
     C     [    -0.776000000000    -0.776000000000     0.776000000000 ]
     C     [     0.776000000000    -0.776000000000    -0.776000000000 ]
     C     [    -0.776000000000     0.776000000000    -0.776000000000 ]
     C     [    -0.776000000000    -0.776000000000    -0.776000000000 ]
     C     [     0.776000000000     0.776000000000    -0.776000000000 ]
     C     [    -0.776000000000     0.776000000000     0.776000000000 ]
     C     [     0.776000000000    -0.776000000000     0.776000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_cubscfsto3gc2.out0000644001335200001440000004156410250460754023244 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:22:42 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 116 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 42 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):            24    24
      Maximum orthogonalization residual = 3.1974
      Minimum orthogonalization residual = 0.16589
      docc = [ 14 14 ]
      nbasis = 48

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):            24    24
  Maximum orthogonalization residual = 3.1974
  Minimum orthogonalization residual = 0.16589
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 597256 bytes
      integral cache = 31383928 bytes
      nuclear repulsion energy =  370.7642087535

                    312734 integrals
      iter     1 energy = -302.6043980693 delta = 2.31257e-01
                    348190 integrals
      iter     2 energy = -303.7280142656 delta = 5.47757e-02
                    321790 integrals
      iter     3 energy = -303.7785926131 delta = 1.62010e-02
                    360194 integrals
      iter     4 energy = -303.7806019119 delta = 4.36861e-03
                    365928 integrals
      iter     5 energy = -303.7806137909 delta = 3.43414e-04
                    318782 integrals
      iter     6 energy = -303.7806151142 delta = 3.94010e-05
                    369734 integrals
      iter     7 energy = -303.7806141568 delta = 4.43592e-06

      HOMO is    14   B =  -0.341422
      LUMO is    15   B =   0.482080

      total scf energy = -303.7806141568

  docc = [ 14 14 ]
  nbasis = 48

  Molecular formula C8H8

  MPQC options:
    matrixkit     = 
    filename      = symm1_cubscfsto3gc2
    restart_file  = symm1_cubscfsto3gc2.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 597256 bytes
  integral cache = 31383928 bytes
  nuclear repulsion energy =  370.7642087535

                313822 integrals
  iter     1 energy = -303.7848973626 delta = 2.39891e-01
                362640 integrals
  iter     2 energy = -303.7804452137 delta = 1.11080e-03
                341928 integrals
  iter     3 energy = -303.7805650753 delta = 4.92785e-04
                329840 integrals
  iter     4 energy = -303.7805956679 delta = 2.14263e-04
                366316 integrals
  iter     5 energy = -303.7806026395 delta = 1.07615e-04
                335346 integrals
  iter     6 energy = -303.7806063569 delta = 5.15149e-05
                352216 integrals
  iter     7 energy = -303.7806144432 delta = 2.47754e-04
                370936 integrals
  iter     8 energy = -303.7806141568 delta = 5.95473e-07
                338974 integrals
  iter     9 energy = -303.7806141557 delta = 2.95908e-07
                371490 integrals
  iter    10 energy = -303.7806141568 delta = 4.24289e-08

  HOMO is    14   B =  -0.341422
  LUMO is    15   B =   0.482080

  total scf energy = -303.7806141568

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0008496419   0.0008496419   0.0008496419
       2   H  -0.0008496419  -0.0008496419   0.0008496419
       3   H   0.0008496419  -0.0008496419  -0.0008496419
       4   H  -0.0008496419   0.0008496419  -0.0008496419
       5   H  -0.0008496419  -0.0008496419  -0.0008496419
       6   H   0.0008496419   0.0008496419  -0.0008496419
       7   H  -0.0008496419   0.0008496419   0.0008496419
       8   H   0.0008496419  -0.0008496419   0.0008496419
       9   C  -0.0079108576  -0.0079108576  -0.0079108576
      10   C   0.0079108576   0.0079108576  -0.0079108576
      11   C  -0.0079108576   0.0079108576   0.0079108576
      12   C   0.0079108576  -0.0079108576   0.0079108576
      13   C   0.0079108576   0.0079108576   0.0079108576
      14   C  -0.0079108576  -0.0079108576   0.0079108576
      15   C   0.0079108576  -0.0079108576  -0.0079108576
      16   C  -0.0079108576   0.0079108576  -0.0079108576

  Value of the MolecularEnergy: -303.7806141568


  Gradient of the MolecularEnergy:
      1    0.0202396212
      2   -0.0143531294

  Function Parameters:
    value_accuracy    = 1.488660e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.488660e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C8H8
    molecule: (
      symmetry = c2
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    1.4040000000     1.4040000000     1.4040000000]
         2     H [   -1.4040000000    -1.4040000000     1.4040000000]
         3     H [    1.4040000000    -1.4040000000    -1.4040000000]
         4     H [   -1.4040000000     1.4040000000    -1.4040000000]
         5     H [   -1.4040000000    -1.4040000000    -1.4040000000]
         6     H [    1.4040000000     1.4040000000    -1.4040000000]
         7     H [   -1.4040000000     1.4040000000     1.4040000000]
         8     H [    1.4040000000    -1.4040000000     1.4040000000]
         9     C [    0.7760000000     0.7760000000     0.7760000000]
        10     C [   -0.7760000000    -0.7760000000     0.7760000000]
        11     C [    0.7760000000    -0.7760000000    -0.7760000000]
        12     C [   -0.7760000000     0.7760000000    -0.7760000000]
        13     C [   -0.7760000000    -0.7760000000    -0.7760000000]
        14     C [    0.7760000000     0.7760000000    -0.7760000000]
        15     C [   -0.7760000000     0.7760000000     0.7760000000]
        16     C [    0.7760000000    -0.7760000000     0.7760000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783    1.00783    1.00783    1.00783
        1.00783    1.00783    1.00783   12.00000   12.00000
       12.00000   12.00000   12.00000   12.00000   12.00000
       12.00000

    Bonds:
      STRE       s1     1.08773    1    9         H-C
      STRE       s2     1.08773    2   10         H-C
      STRE       s3     1.08773    3   11         H-C
      STRE       s4     1.08773    4   12         H-C
      STRE       s5     1.08773    5   13         H-C
      STRE       s6     1.55200   10   13         C-C
      STRE       s7     1.55200   11   13         C-C
      STRE       s8     1.55200   12   13         C-C
      STRE       s9     1.08773    6   14         H-C
      STRE      s10     1.55200    9   14         C-C
      STRE      s11     1.55200   11   14         C-C
      STRE      s12     1.55200   12   14         C-C
      STRE      s13     1.08773    7   15         H-C
      STRE      s14     1.55200    9   15         C-C
      STRE      s15     1.55200   10   15         C-C
      STRE      s16     1.55200   12   15         C-C
      STRE      s17     1.08773    8   16         H-C
      STRE      s18     1.55200    9   16         C-C
      STRE      s19     1.55200   10   16         C-C
      STRE      s20     1.55200   11   16         C-C
    Bends:
      BEND       b1   125.26439    6   14    9      H-C-C
      BEND       b2   125.26439    7   15    9      H-C-C
      BEND       b3   125.26439    8   16    9      H-C-C
      BEND       b4   125.26439    5   13   10      H-C-C
      BEND       b5   125.26439    7   15   10      H-C-C
      BEND       b6    90.00000    9   15   10      C-C-C
      BEND       b7   125.26439    8   16   10      H-C-C
      BEND       b8    90.00000    9   16   10      C-C-C
      BEND       b9   125.26439    5   13   11      H-C-C
      BEND      b10    90.00000   10   13   11      C-C-C
      BEND      b11   125.26439    6   14   11      H-C-C
      BEND      b12    90.00000    9   14   11      C-C-C
      BEND      b13   125.26439    8   16   11      H-C-C
      BEND      b14    90.00000    9   16   11      C-C-C
      BEND      b15    90.00000   10   16   11      C-C-C
      BEND      b16   125.26439    5   13   12      H-C-C
      BEND      b17    90.00000   10   13   12      C-C-C
      BEND      b18    90.00000   11   13   12      C-C-C
      BEND      b19   125.26439    6   14   12      H-C-C
      BEND      b20    90.00000    9   14   12      C-C-C
      BEND      b21    90.00000   11   14   12      C-C-C
      BEND      b22   125.26439    7   15   12      H-C-C
      BEND      b23    90.00000    9   15   12      C-C-C
      BEND      b24    90.00000   10   15   12      C-C-C
      BEND      b25   125.26439    2   10   13      H-C-C
      BEND      b26   125.26439    3   11   13      H-C-C
      BEND      b27   125.26439    4   12   13      H-C-C
      BEND      b28   125.26439    1    9   14      H-C-C
      BEND      b29   125.26439    3   11   14      H-C-C
      BEND      b30    90.00000   13   11   14      C-C-C
      BEND      b31   125.26439    4   12   14      H-C-C
      BEND      b32    90.00000   13   12   14      C-C-C
      BEND      b33   125.26439    1    9   15      H-C-C
      BEND      b34    90.00000   14    9   15      C-C-C
      BEND      b35   125.26439    2   10   15      H-C-C
      BEND      b36    90.00000   13   10   15      C-C-C
      BEND      b37   125.26439    4   12   15      H-C-C
      BEND      b38    90.00000   13   12   15      C-C-C
      BEND      b39    90.00000   14   12   15      C-C-C
      BEND      b40   125.26439    1    9   16      H-C-C
      BEND      b41    90.00000   14    9   16      C-C-C
      BEND      b42    90.00000   15    9   16      C-C-C
      BEND      b43   125.26439    2   10   16      H-C-C
      BEND      b44    90.00000   13   10   16      C-C-C
      BEND      b45    90.00000   15   10   16      C-C-C
      BEND      b46   125.26439    3   11   16      H-C-C
      BEND      b47    90.00000   13   11   16      C-C-C
      BEND      b48    90.00000   14   11   16      C-C-C
    Torsions:
      TORS       t1    90.00000   15   10   13   11   C-C-C-C
      TORS       t2     0.00000   16   10   13   11   C-C-C-C
      TORS       t3    -0.00000   15   10   13   12   C-C-C-C
      TORS       t4   -90.00000   16   10   13   12   C-C-C-C
      TORS       t5   -90.00000   14   11   13   10   C-C-C-C
      TORS       t6    -0.00000   16   11   13   10   C-C-C-C
      TORS       t7    -0.00000   14   11   13   12   C-C-C-C
      TORS       t8    90.00000   16   11   13   12   C-C-C-C
      TORS       t9    90.00000   14   12   13   10   C-C-C-C
      TORS      t10    -0.00000   15   12   13   10   C-C-C-C
      TORS      t11    -0.00000   14   12   13   11   C-C-C-C
      TORS      t12   -90.00000   15   12   13   11   C-C-C-C
      TORS      t13   -90.00000   15    9   14   11   C-C-C-C
      TORS      t14    -0.00000   16    9   14   11   C-C-C-C
      TORS      t15    -0.00000   15    9   14   12   C-C-C-C
      TORS      t16    90.00000   16    9   14   12   C-C-C-C
      TORS      t17    90.00000   13   11   14    9   C-C-C-C
      TORS      t18    -0.00000   16   11   14    9   C-C-C-C
      TORS      t19    -0.00000   13   11   14   12   C-C-C-C
      TORS      t20   -90.00000   16   11   14   12   C-C-C-C
      TORS      t21   -90.00000   13   12   14    9   C-C-C-C
      TORS      t22     0.00000   15   12   14    9   C-C-C-C
      TORS      t23    -0.00000   13   12   14   11   C-C-C-C
      TORS      t24    90.00000   15   12   14   11   C-C-C-C
      TORS      t25    90.00000   14    9   15   10   C-C-C-C
      TORS      t26    -0.00000   16    9   15   10   C-C-C-C
      TORS      t27     0.00000   14    9   15   12   C-C-C-C
      TORS      t28   -90.00000   16    9   15   12   C-C-C-C
      TORS      t29   -90.00000   13   10   15    9   C-C-C-C
      TORS      t30    -0.00000   16   10   15    9   C-C-C-C
      TORS      t31    -0.00000   13   10   15   12   C-C-C-C
      TORS      t32    90.00000   16   10   15   12   C-C-C-C
      TORS      t33    90.00000   13   12   15    9   C-C-C-C
      TORS      t34    -0.00000   14   12   15    9   C-C-C-C
      TORS      t35    -0.00000   13   12   15   10   C-C-C-C
      TORS      t36   -90.00000   14   12   15   10   C-C-C-C
      TORS      t37   -90.00000   14    9   16   10   C-C-C-C
      TORS      t38    -0.00000   15    9   16   10   C-C-C-C
      TORS      t39    -0.00000   14    9   16   11   C-C-C-C
      TORS      t40    90.00000   15    9   16   11   C-C-C-C
      TORS      t41    90.00000   13   10   16    9   C-C-C-C
      TORS      t42    -0.00000   15   10   16    9   C-C-C-C
      TORS      t43    -0.00000   13   10   16   11   C-C-C-C
      TORS      t44   -90.00000   15   10   16   11   C-C-C-C
      TORS      t45   -90.00000   13   11   16    9   C-C-C-C
      TORS      t46    -0.00000   14   11   16    9   C-C-C-C
      TORS      t47     0.00000   13   11   16   10   C-C-C-C
      TORS      t48    90.00000   14   11   16   10   C-C-C-C

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 48
    nshell = 24
    nprim  = 72
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.024844  0.975156
      2    H    0.024844  0.975156
      3    H    0.024844  0.975156
      4    H    0.024844  0.975156
      5    H    0.024844  0.975156
      6    H    0.024844  0.975156
      7    H    0.024844  0.975156
      8    H    0.024844  0.975156
      9    C   -0.024844  3.121042  2.903802
     10    C   -0.024844  3.121042  2.903802
     11    C   -0.024844  3.121042  2.903802
     12    C   -0.024844  3.121042  2.903802
     13    C   -0.024844  3.121042  2.903802
     14    C   -0.024844  3.121042  2.903802
     15    C   -0.024844  3.121042  2.903802
     16    C   -0.024844  3.121042  2.903802

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 28
    docc = [ 14 14 ]

  The following keywords in "symm1_cubscfsto3gc2.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         12.93 13.04
  NAO:                         0.07  0.07
  calc:                       10.32 10.39
    compute gradient:          7.93  7.93
      nuc rep:                 0.00  0.00
      one electron gradient:   0.69  0.69
      overlap gradient:        0.08  0.08
      two electron gradient:   7.16  7.17
        contribution:          6.39  6.39
          start thread:        6.38  6.38
          stop thread:         0.00  0.00
        setup:                 0.77  0.78
    vector:                    2.38  2.45
      density:                 0.01  0.01
      evals:                   0.02  0.02
      extrap:                  0.00  0.02
      fock:                    2.14  2.21
        accum:                 0.00  0.00
        ao_gmat:               2.03  2.11
          start thread:        2.03  2.05
          stop thread:         0.00  0.06
        init pmax:             0.01  0.00
        local data:            0.00  0.01
        setup:                 0.03  0.03
        sum:                   0.00  0.00
        symm:                  0.07  0.05
  input:                       2.52  2.55
    vector:                    2.07  2.11
      density:                 0.01  0.00
      evals:                   0.01  0.01
      extrap:                  0.01  0.01
      fock:                    1.90  1.94
        accum:                 0.00  0.00
        ao_gmat:               1.84  1.87
          start thread:        1.84  1.85
          stop thread:         0.00  0.02
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.01  0.02
        sum:                   0.00  0.00
        symm:                  0.04  0.04

  End Time: Sat Apr  6 14:22:55 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_cubscfsto3gc2.qci0000644001335200001440000000317310250460754023203 0ustar  cljanssuserstest_basis:
STO-3G
method:
scf
followed:

fzv:

fixed:

test_method:
scf mp2
frequencies:
no
test_molecule_symmetry:
d2h  c2v  cs   c2   ci   c1                          d2h  c2v  cs   c2   ci   c1  

label:
symmetry test series 1
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
test_molecule_fzv:
2    2    2    2    2    2                        4    4    4    4    4    4

state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  H   1.404   1.404   1.404
  H  -1.404  -1.404   1.404
  H   1.404  -1.404  -1.404
  H  -1.404   1.404  -1.404
  H  -1.404  -1.404  -1.404
  H   1.404   1.404  -1.404
  H  -1.404   1.404   1.404
  H   1.404  -1.404   1.404
  C   0.776   0.776   0.776
  C  -0.776  -0.776   0.776
  C   0.776  -0.776  -0.776
  C  -0.776   0.776  -0.776
  C  -0.776  -0.776  -0.776
  C   0.776   0.776  -0.776
  C  -0.776   0.776   0.776
  C   0.776  -0.776   0.776

test_molecule:
c2h2 c2h2 c2h2 c2h2 c2h2 c2h2                        cub  cub  cub  cub  cub  cub

grid:
default
test_molecule_fzc:
2    2    2    2    2    2                        8    8    8    8    8    8

basis:
STO-3G
checkpoint:
no
restart:
no
cub:
  H   1.404   1.404   1.404
  H  -1.404  -1.404   1.404
  H   1.404  -1.404  -1.404
  H  -1.404   1.404  -1.404
  H  -1.404  -1.404  -1.404
  H   1.404   1.404  -1.404
  H  -1.404   1.404   1.404
  H   1.404  -1.404   1.404
  C   0.776   0.776   0.776
  C  -0.776  -0.776   0.776
  C   0.776  -0.776  -0.776
  C  -0.776   0.776  -0.776
  C  -0.776  -0.776  -0.776
  C   0.776   0.776  -0.776
  C  -0.776   0.776   0.776
  C   0.776  -0.776   0.776

symmetry:
c2
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_cubscfsto3gc2v.in0000644001335200001440000000461410250460754023224 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 1
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     1.404000000000     1.404000000000     1.404000000000 ]
     H     [    -1.404000000000    -1.404000000000     1.404000000000 ]
     H     [     1.404000000000    -1.404000000000    -1.404000000000 ]
     H     [    -1.404000000000     1.404000000000    -1.404000000000 ]
     H     [    -1.404000000000    -1.404000000000    -1.404000000000 ]
     H     [     1.404000000000     1.404000000000    -1.404000000000 ]
     H     [    -1.404000000000     1.404000000000     1.404000000000 ]
     H     [     1.404000000000    -1.404000000000     1.404000000000 ]
     C     [     0.776000000000     0.776000000000     0.776000000000 ]
     C     [    -0.776000000000    -0.776000000000     0.776000000000 ]
     C     [     0.776000000000    -0.776000000000    -0.776000000000 ]
     C     [    -0.776000000000     0.776000000000    -0.776000000000 ]
     C     [    -0.776000000000    -0.776000000000    -0.776000000000 ]
     C     [     0.776000000000     0.776000000000    -0.776000000000 ]
     C     [    -0.776000000000     0.776000000000     0.776000000000 ]
     C     [     0.776000000000    -0.776000000000     0.776000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_cubscfsto3gc2v.out0000644001335200001440000004150210250460754023422 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:22:55 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 116 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 42 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):            12    12    12    12
      Maximum orthogonalization residual = 3.1974
      Minimum orthogonalization residual = 0.16589
      docc = [ 9 5 7 7 ]
      nbasis = 48

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):            12    12    12    12
  Maximum orthogonalization residual = 3.1974
  Minimum orthogonalization residual = 0.16589
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 597256 bytes
      integral cache = 31383928 bytes
      nuclear repulsion energy =  370.7642087535

                    160279 integrals
      iter     1 energy = -302.6043980693 delta = 2.36348e-01
                    178012 integrals
      iter     2 energy = -303.7280142656 delta = 5.49603e-02
                    164615 integrals
      iter     3 energy = -303.7785891528 delta = 1.63089e-02
                    184084 integrals
      iter     4 energy = -303.7806019414 delta = 4.42027e-03
                    187082 integrals
      iter     5 energy = -303.7806137965 delta = 3.49229e-04
                    161364 integrals
      iter     6 energy = -303.7806158906 delta = 3.93950e-05
                    188992 integrals
      iter     7 energy = -303.7806141568 delta = 4.54920e-06

      HOMO is     7  B1 =  -0.341422
      LUMO is    10  A1 =   0.482080

      total scf energy = -303.7806141568

  docc = [ 9 5 7 7 ]
  nbasis = 48

  Molecular formula C8H8

  MPQC options:
    matrixkit     = 
    filename      = symm1_cubscfsto3gc2v
    restart_file  = symm1_cubscfsto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 597256 bytes
  integral cache = 31383928 bytes
  nuclear repulsion energy =  370.7642087535

                160823 integrals
  iter     1 energy = -303.7848973616 delta = 2.44492e-01
                185310 integrals
  iter     2 energy = -303.7804452139 delta = 1.15703e-03
                174881 integrals
  iter     3 energy = -303.7805651244 delta = 5.13521e-04
                168835 integrals
  iter     4 energy = -303.7805956447 delta = 2.22726e-04
                187276 integrals
  iter     5 energy = -303.7806026942 delta = 1.12994e-04
                171590 integrals
  iter     6 energy = -303.7806064174 delta = 5.38953e-05
                180025 integrals
  iter     7 energy = -303.7806144429 delta = 2.57013e-04
                189601 integrals
  iter     8 energy = -303.7806141568 delta = 6.24475e-07
                173404 integrals
  iter     9 energy = -303.7806141557 delta = 3.11951e-07
                189856 integrals
  iter    10 energy = -303.7806141568 delta = 4.57174e-08

  HOMO is     5  A2 =  -0.341422
  LUMO is    10  A1 =   0.482080

  total scf energy = -303.7806141568

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0008496419   0.0008496419   0.0008496419
       2   H  -0.0008496419  -0.0008496419   0.0008496419
       3   H   0.0008496419  -0.0008496419  -0.0008496419
       4   H  -0.0008496419   0.0008496419  -0.0008496419
       5   H  -0.0008496419  -0.0008496419  -0.0008496419
       6   H   0.0008496419   0.0008496419  -0.0008496419
       7   H  -0.0008496419   0.0008496419   0.0008496419
       8   H   0.0008496419  -0.0008496419   0.0008496419
       9   C  -0.0079108576  -0.0079108576  -0.0079108576
      10   C   0.0079108576   0.0079108576  -0.0079108576
      11   C  -0.0079108576   0.0079108576   0.0079108576
      12   C   0.0079108576  -0.0079108576   0.0079108576
      13   C   0.0079108576   0.0079108576   0.0079108576
      14   C  -0.0079108576  -0.0079108576   0.0079108576
      15   C   0.0079108576  -0.0079108576  -0.0079108576
      16   C  -0.0079108576   0.0079108576  -0.0079108576

  Value of the MolecularEnergy: -303.7806141568


  Gradient of the MolecularEnergy:
      1    0.0202396212
      2   -0.0143531294

  Function Parameters:
    value_accuracy    = 1.518820e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.518820e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C8H8
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    1.4040000000     1.4040000000     1.4040000000]
         2     H [   -1.4040000000    -1.4040000000     1.4040000000]
         3     H [    1.4040000000    -1.4040000000    -1.4040000000]
         4     H [   -1.4040000000     1.4040000000    -1.4040000000]
         5     H [   -1.4040000000    -1.4040000000    -1.4040000000]
         6     H [    1.4040000000     1.4040000000    -1.4040000000]
         7     H [   -1.4040000000     1.4040000000     1.4040000000]
         8     H [    1.4040000000    -1.4040000000     1.4040000000]
         9     C [    0.7760000000     0.7760000000     0.7760000000]
        10     C [   -0.7760000000    -0.7760000000     0.7760000000]
        11     C [    0.7760000000    -0.7760000000    -0.7760000000]
        12     C [   -0.7760000000     0.7760000000    -0.7760000000]
        13     C [   -0.7760000000    -0.7760000000    -0.7760000000]
        14     C [    0.7760000000     0.7760000000    -0.7760000000]
        15     C [   -0.7760000000     0.7760000000     0.7760000000]
        16     C [    0.7760000000    -0.7760000000     0.7760000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783    1.00783    1.00783    1.00783
        1.00783    1.00783    1.00783   12.00000   12.00000
       12.00000   12.00000   12.00000   12.00000   12.00000
       12.00000

    Bonds:
      STRE       s1     1.08773    1    9         H-C
      STRE       s2     1.08773    2   10         H-C
      STRE       s3     1.08773    3   11         H-C
      STRE       s4     1.08773    4   12         H-C
      STRE       s5     1.08773    5   13         H-C
      STRE       s6     1.55200   10   13         C-C
      STRE       s7     1.55200   11   13         C-C
      STRE       s8     1.55200   12   13         C-C
      STRE       s9     1.08773    6   14         H-C
      STRE      s10     1.55200    9   14         C-C
      STRE      s11     1.55200   11   14         C-C
      STRE      s12     1.55200   12   14         C-C
      STRE      s13     1.08773    7   15         H-C
      STRE      s14     1.55200    9   15         C-C
      STRE      s15     1.55200   10   15         C-C
      STRE      s16     1.55200   12   15         C-C
      STRE      s17     1.08773    8   16         H-C
      STRE      s18     1.55200    9   16         C-C
      STRE      s19     1.55200   10   16         C-C
      STRE      s20     1.55200   11   16         C-C
    Bends:
      BEND       b1   125.26439    6   14    9      H-C-C
      BEND       b2   125.26439    7   15    9      H-C-C
      BEND       b3   125.26439    8   16    9      H-C-C
      BEND       b4   125.26439    5   13   10      H-C-C
      BEND       b5   125.26439    7   15   10      H-C-C
      BEND       b6    90.00000    9   15   10      C-C-C
      BEND       b7   125.26439    8   16   10      H-C-C
      BEND       b8    90.00000    9   16   10      C-C-C
      BEND       b9   125.26439    5   13   11      H-C-C
      BEND      b10    90.00000   10   13   11      C-C-C
      BEND      b11   125.26439    6   14   11      H-C-C
      BEND      b12    90.00000    9   14   11      C-C-C
      BEND      b13   125.26439    8   16   11      H-C-C
      BEND      b14    90.00000    9   16   11      C-C-C
      BEND      b15    90.00000   10   16   11      C-C-C
      BEND      b16   125.26439    5   13   12      H-C-C
      BEND      b17    90.00000   10   13   12      C-C-C
      BEND      b18    90.00000   11   13   12      C-C-C
      BEND      b19   125.26439    6   14   12      H-C-C
      BEND      b20    90.00000    9   14   12      C-C-C
      BEND      b21    90.00000   11   14   12      C-C-C
      BEND      b22   125.26439    7   15   12      H-C-C
      BEND      b23    90.00000    9   15   12      C-C-C
      BEND      b24    90.00000   10   15   12      C-C-C
      BEND      b25   125.26439    2   10   13      H-C-C
      BEND      b26   125.26439    3   11   13      H-C-C
      BEND      b27   125.26439    4   12   13      H-C-C
      BEND      b28   125.26439    1    9   14      H-C-C
      BEND      b29   125.26439    3   11   14      H-C-C
      BEND      b30    90.00000   13   11   14      C-C-C
      BEND      b31   125.26439    4   12   14      H-C-C
      BEND      b32    90.00000   13   12   14      C-C-C
      BEND      b33   125.26439    1    9   15      H-C-C
      BEND      b34    90.00000   14    9   15      C-C-C
      BEND      b35   125.26439    2   10   15      H-C-C
      BEND      b36    90.00000   13   10   15      C-C-C
      BEND      b37   125.26439    4   12   15      H-C-C
      BEND      b38    90.00000   13   12   15      C-C-C
      BEND      b39    90.00000   14   12   15      C-C-C
      BEND      b40   125.26439    1    9   16      H-C-C
      BEND      b41    90.00000   14    9   16      C-C-C
      BEND      b42    90.00000   15    9   16      C-C-C
      BEND      b43   125.26439    2   10   16      H-C-C
      BEND      b44    90.00000   13   10   16      C-C-C
      BEND      b45    90.00000   15   10   16      C-C-C
      BEND      b46   125.26439    3   11   16      H-C-C
      BEND      b47    90.00000   13   11   16      C-C-C
      BEND      b48    90.00000   14   11   16      C-C-C
    Torsions:
      TORS       t1    90.00000   15   10   13   11   C-C-C-C
      TORS       t2    -0.00000   16   10   13   11   C-C-C-C
      TORS       t3    -0.00000   15   10   13   12   C-C-C-C
      TORS       t4   -90.00000   16   10   13   12   C-C-C-C
      TORS       t5   -90.00000   14   11   13   10   C-C-C-C
      TORS       t6    -0.00000   16   11   13   10   C-C-C-C
      TORS       t7    -0.00000   14   11   13   12   C-C-C-C
      TORS       t8    90.00000   16   11   13   12   C-C-C-C
      TORS       t9    90.00000   14   12   13   10   C-C-C-C
      TORS      t10    -0.00000   15   12   13   10   C-C-C-C
      TORS      t11    -0.00000   14   12   13   11   C-C-C-C
      TORS      t12   -90.00000   15   12   13   11   C-C-C-C
      TORS      t13   -90.00000   15    9   14   11   C-C-C-C
      TORS      t14    -0.00000   16    9   14   11   C-C-C-C
      TORS      t15    -0.00000   15    9   14   12   C-C-C-C
      TORS      t16    90.00000   16    9   14   12   C-C-C-C
      TORS      t17    90.00000   13   11   14    9   C-C-C-C
      TORS      t18    -0.00000   16   11   14    9   C-C-C-C
      TORS      t19    -0.00000   13   11   14   12   C-C-C-C
      TORS      t20   -90.00000   16   11   14   12   C-C-C-C
      TORS      t21   -90.00000   13   12   14    9   C-C-C-C
      TORS      t22    -0.00000   15   12   14    9   C-C-C-C
      TORS      t23    -0.00000   13   12   14   11   C-C-C-C
      TORS      t24    90.00000   15   12   14   11   C-C-C-C
      TORS      t25    90.00000   14    9   15   10   C-C-C-C
      TORS      t26    -0.00000   16    9   15   10   C-C-C-C
      TORS      t27    -0.00000   14    9   15   12   C-C-C-C
      TORS      t28   -90.00000   16    9   15   12   C-C-C-C
      TORS      t29   -90.00000   13   10   15    9   C-C-C-C
      TORS      t30    -0.00000   16   10   15    9   C-C-C-C
      TORS      t31    -0.00000   13   10   15   12   C-C-C-C
      TORS      t32    90.00000   16   10   15   12   C-C-C-C
      TORS      t33    90.00000   13   12   15    9   C-C-C-C
      TORS      t34    -0.00000   14   12   15    9   C-C-C-C
      TORS      t35    -0.00000   13   12   15   10   C-C-C-C
      TORS      t36   -90.00000   14   12   15   10   C-C-C-C
      TORS      t37   -90.00000   14    9   16   10   C-C-C-C
      TORS      t38    -0.00000   15    9   16   10   C-C-C-C
      TORS      t39    -0.00000   14    9   16   11   C-C-C-C
      TORS      t40    90.00000   15    9   16   11   C-C-C-C
      TORS      t41    90.00000   13   10   16    9   C-C-C-C
      TORS      t42    -0.00000   15   10   16    9   C-C-C-C
      TORS      t43    -0.00000   13   10   16   11   C-C-C-C
      TORS      t44   -90.00000   15   10   16   11   C-C-C-C
      TORS      t45   -90.00000   13   11   16    9   C-C-C-C
      TORS      t46    -0.00000   14   11   16    9   C-C-C-C
      TORS      t47    -0.00000   13   11   16   10   C-C-C-C
      TORS      t48    90.00000   14   11   16   10   C-C-C-C

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 48
    nshell = 24
    nprim  = 72
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.024844  0.975156
      2    H    0.024844  0.975156
      3    H    0.024844  0.975156
      4    H    0.024844  0.975156
      5    H    0.024844  0.975156
      6    H    0.024844  0.975156
      7    H    0.024844  0.975156
      8    H    0.024844  0.975156
      9    C   -0.024844  3.121042  2.903802
     10    C   -0.024844  3.121042  2.903802
     11    C   -0.024844  3.121042  2.903802
     12    C   -0.024844  3.121042  2.903802
     13    C   -0.024844  3.121042  2.903802
     14    C   -0.024844  3.121042  2.903802
     15    C   -0.024844  3.121042  2.903802
     16    C   -0.024844  3.121042  2.903802

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 28
    docc = [ 9 5 7 7 ]

  The following keywords in "symm1_cubscfsto3gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         6.48 9.42
  NAO:                        0.07 0.07
  calc:                       4.77 7.70
    compute gradient:         3.36 6.26
      nuc rep:                0.00 0.00
      one electron gradient:  0.68 0.68
      overlap gradient:       0.08 0.08
      two electron gradient:  2.60 5.49
        contribution:         1.81 4.71
          start thread:       1.80 1.80
          stop thread:        0.00 2.90
        setup:                0.79 0.78
    vector:                   1.41 1.43
      density:                0.00 0.01
      evals:                  0.00 0.01
      extrap:                 0.01 0.02
      fock:                   1.22 1.23
        accum:                0.00 0.00
        ao_gmat:              1.06 1.11
          start thread:       1.06 1.07
          stop thread:        0.00 0.04
        init pmax:            0.00 0.00
        local data:           0.01 0.01
        setup:                0.06 0.04
        sum:                  0.00 0.00
        symm:                 0.09 0.06
  input:                      1.61 1.63
    vector:                   1.21 1.22
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.00 0.01
      fock:                   1.06 1.07
        accum:                0.00 0.00
        ao_gmat:              0.98 0.99
          start thread:       0.97 0.96
          stop thread:        0.00 0.03
        init pmax:            0.01 0.00
        local data:           0.00 0.00
        setup:                0.01 0.03
        sum:                  0.00 0.00
        symm:                 0.05 0.04

  End Time: Sat Apr  6 14:23:04 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_cubscfsto3gc2v.qci0000644001335200001440000000317410250460754023372 0ustar  cljanssuserstest_basis:
STO-3G
method:
scf
followed:

fzv:

fixed:

test_method:
scf mp2
frequencies:
no
test_molecule_symmetry:
d2h  c2v  cs   c2   ci   c1                          d2h  c2v  cs   c2   ci   c1  

label:
symmetry test series 1
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
test_molecule_fzv:
2    2    2    2    2    2                        4    4    4    4    4    4

state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  H   1.404   1.404   1.404
  H  -1.404  -1.404   1.404
  H   1.404  -1.404  -1.404
  H  -1.404   1.404  -1.404
  H  -1.404  -1.404  -1.404
  H   1.404   1.404  -1.404
  H  -1.404   1.404   1.404
  H   1.404  -1.404   1.404
  C   0.776   0.776   0.776
  C  -0.776  -0.776   0.776
  C   0.776  -0.776  -0.776
  C  -0.776   0.776  -0.776
  C  -0.776  -0.776  -0.776
  C   0.776   0.776  -0.776
  C  -0.776   0.776   0.776
  C   0.776  -0.776   0.776

test_molecule:
c2h2 c2h2 c2h2 c2h2 c2h2 c2h2                        cub  cub  cub  cub  cub  cub

grid:
default
test_molecule_fzc:
2    2    2    2    2    2                        8    8    8    8    8    8

basis:
STO-3G
checkpoint:
no
restart:
no
cub:
  H   1.404   1.404   1.404
  H  -1.404  -1.404   1.404
  H   1.404  -1.404  -1.404
  H  -1.404   1.404  -1.404
  H  -1.404  -1.404  -1.404
  H   1.404   1.404  -1.404
  H  -1.404   1.404   1.404
  H   1.404  -1.404   1.404
  C   0.776   0.776   0.776
  C  -0.776  -0.776   0.776
  C   0.776  -0.776  -0.776
  C  -0.776   0.776  -0.776
  C  -0.776  -0.776  -0.776
  C   0.776   0.776  -0.776
  C  -0.776   0.776   0.776
  C   0.776  -0.776   0.776

symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_cubscfsto3gci.in0000644001335200001440000000461310250460754023124 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 1
% molecule specification
molecule: (
  symmetry = CI
  unit = angstrom
  { atoms geometry } = {
     H     [     1.404000000000     1.404000000000     1.404000000000 ]
     H     [    -1.404000000000    -1.404000000000     1.404000000000 ]
     H     [     1.404000000000    -1.404000000000    -1.404000000000 ]
     H     [    -1.404000000000     1.404000000000    -1.404000000000 ]
     H     [    -1.404000000000    -1.404000000000    -1.404000000000 ]
     H     [     1.404000000000     1.404000000000    -1.404000000000 ]
     H     [    -1.404000000000     1.404000000000     1.404000000000 ]
     H     [     1.404000000000    -1.404000000000     1.404000000000 ]
     C     [     0.776000000000     0.776000000000     0.776000000000 ]
     C     [    -0.776000000000    -0.776000000000     0.776000000000 ]
     C     [     0.776000000000    -0.776000000000    -0.776000000000 ]
     C     [    -0.776000000000     0.776000000000    -0.776000000000 ]
     C     [    -0.776000000000    -0.776000000000    -0.776000000000 ]
     C     [     0.776000000000     0.776000000000    -0.776000000000 ]
     C     [    -0.776000000000     0.776000000000     0.776000000000 ]
     C     [     0.776000000000    -0.776000000000     0.776000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_cubscfsto3gci.out0000644001335200001440000004156410250460754023333 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:23:04 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 116 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 42 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):            24    24
      Maximum orthogonalization residual = 3.1974
      Minimum orthogonalization residual = 0.16589
      docc = [ 14 14 ]
      nbasis = 48

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):            24    24
  Maximum orthogonalization residual = 3.1974
  Minimum orthogonalization residual = 0.16589
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 597256 bytes
      integral cache = 31383928 bytes
      nuclear repulsion energy =  370.7642087535

                    312734 integrals
      iter     1 energy = -302.6043980693 delta = 2.31080e-01
                    348062 integrals
      iter     2 energy = -303.7280142656 delta = 5.44515e-02
                    321630 integrals
      iter     3 energy = -303.7785912303 delta = 1.61685e-02
                    360256 integrals
      iter     4 energy = -303.7806019259 delta = 4.36798e-03
                    365924 integrals
      iter     5 energy = -303.7806137943 delta = 3.48515e-04
                    315406 integrals
      iter     6 energy = -303.7806159212 delta = 4.04284e-05
                    369734 integrals
      iter     7 energy = -303.7806141568 delta = 4.46243e-06

      HOMO is    14  Ag =  -0.341422
      LUMO is    15  Au =   0.482080

      total scf energy = -303.7806141568

  docc = [ 14 14 ]
  nbasis = 48

  Molecular formula C8H8

  MPQC options:
    matrixkit     = 
    filename      = symm1_cubscfsto3gci
    restart_file  = symm1_cubscfsto3gci.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 597256 bytes
  integral cache = 31383928 bytes
  nuclear repulsion energy =  370.7642087535

                313822 integrals
  iter     1 energy = -303.7848973616 delta = 2.39887e-01
                362636 integrals
  iter     2 energy = -303.7804452139 delta = 1.13828e-03
                341806 integrals
  iter     3 energy = -303.7805650953 delta = 5.05433e-04
                329712 integrals
  iter     4 energy = -303.7805956441 delta = 2.19215e-04
                366310 integrals
  iter     5 energy = -303.7806026215 delta = 1.10206e-04
                335026 integrals
  iter     6 energy = -303.7806061964 delta = 5.05004e-05
                352088 integrals
  iter     7 energy = -303.7806144389 delta = 2.56149e-04
                370938 integrals
  iter     8 energy = -303.7806141568 delta = 6.20962e-07
                338846 integrals
  iter     9 energy = -303.7806141557 delta = 3.08867e-07
                371490 integrals
  iter    10 energy = -303.7806141568 delta = 4.35774e-08

  HOMO is    14  Ag =  -0.341422
  LUMO is    15  Au =   0.482080

  total scf energy = -303.7806141568

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0008496419   0.0008496419   0.0008496419
       2   H  -0.0008496419  -0.0008496419   0.0008496419
       3   H   0.0008496419  -0.0008496419  -0.0008496419
       4   H  -0.0008496419   0.0008496419  -0.0008496419
       5   H  -0.0008496419  -0.0008496419  -0.0008496419
       6   H   0.0008496419   0.0008496419  -0.0008496419
       7   H  -0.0008496419   0.0008496419   0.0008496419
       8   H   0.0008496419  -0.0008496419   0.0008496419
       9   C  -0.0079108575  -0.0079108575  -0.0079108575
      10   C   0.0079108575   0.0079108575  -0.0079108575
      11   C  -0.0079108575   0.0079108575   0.0079108575
      12   C   0.0079108575  -0.0079108575   0.0079108575
      13   C   0.0079108575   0.0079108575   0.0079108575
      14   C  -0.0079108575  -0.0079108575   0.0079108575
      15   C   0.0079108575  -0.0079108575  -0.0079108575
      16   C  -0.0079108575   0.0079108575  -0.0079108575

  Value of the MolecularEnergy: -303.7806141568


  Gradient of the MolecularEnergy:
      1    0.0202396211
      2   -0.0143531294

  Function Parameters:
    value_accuracy    = 1.571331e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.571331e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C8H8
    molecule: (
      symmetry = ci
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    1.4040000000     1.4040000000     1.4040000000]
         2     H [   -1.4040000000    -1.4040000000     1.4040000000]
         3     H [    1.4040000000    -1.4040000000    -1.4040000000]
         4     H [   -1.4040000000     1.4040000000    -1.4040000000]
         5     H [   -1.4040000000    -1.4040000000    -1.4040000000]
         6     H [    1.4040000000     1.4040000000    -1.4040000000]
         7     H [   -1.4040000000     1.4040000000     1.4040000000]
         8     H [    1.4040000000    -1.4040000000     1.4040000000]
         9     C [    0.7760000000     0.7760000000     0.7760000000]
        10     C [   -0.7760000000    -0.7760000000     0.7760000000]
        11     C [    0.7760000000    -0.7760000000    -0.7760000000]
        12     C [   -0.7760000000     0.7760000000    -0.7760000000]
        13     C [   -0.7760000000    -0.7760000000    -0.7760000000]
        14     C [    0.7760000000     0.7760000000    -0.7760000000]
        15     C [   -0.7760000000     0.7760000000     0.7760000000]
        16     C [    0.7760000000    -0.7760000000     0.7760000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783    1.00783    1.00783    1.00783
        1.00783    1.00783    1.00783   12.00000   12.00000
       12.00000   12.00000   12.00000   12.00000   12.00000
       12.00000

    Bonds:
      STRE       s1     1.08773    1    9         H-C
      STRE       s2     1.08773    2   10         H-C
      STRE       s3     1.08773    3   11         H-C
      STRE       s4     1.08773    4   12         H-C
      STRE       s5     1.08773    5   13         H-C
      STRE       s6     1.55200   10   13         C-C
      STRE       s7     1.55200   11   13         C-C
      STRE       s8     1.55200   12   13         C-C
      STRE       s9     1.08773    6   14         H-C
      STRE      s10     1.55200    9   14         C-C
      STRE      s11     1.55200   11   14         C-C
      STRE      s12     1.55200   12   14         C-C
      STRE      s13     1.08773    7   15         H-C
      STRE      s14     1.55200    9   15         C-C
      STRE      s15     1.55200   10   15         C-C
      STRE      s16     1.55200   12   15         C-C
      STRE      s17     1.08773    8   16         H-C
      STRE      s18     1.55200    9   16         C-C
      STRE      s19     1.55200   10   16         C-C
      STRE      s20     1.55200   11   16         C-C
    Bends:
      BEND       b1   125.26439    6   14    9      H-C-C
      BEND       b2   125.26439    7   15    9      H-C-C
      BEND       b3   125.26439    8   16    9      H-C-C
      BEND       b4   125.26439    5   13   10      H-C-C
      BEND       b5   125.26439    7   15   10      H-C-C
      BEND       b6    90.00000    9   15   10      C-C-C
      BEND       b7   125.26439    8   16   10      H-C-C
      BEND       b8    90.00000    9   16   10      C-C-C
      BEND       b9   125.26439    5   13   11      H-C-C
      BEND      b10    90.00000   10   13   11      C-C-C
      BEND      b11   125.26439    6   14   11      H-C-C
      BEND      b12    90.00000    9   14   11      C-C-C
      BEND      b13   125.26439    8   16   11      H-C-C
      BEND      b14    90.00000    9   16   11      C-C-C
      BEND      b15    90.00000   10   16   11      C-C-C
      BEND      b16   125.26439    5   13   12      H-C-C
      BEND      b17    90.00000   10   13   12      C-C-C
      BEND      b18    90.00000   11   13   12      C-C-C
      BEND      b19   125.26439    6   14   12      H-C-C
      BEND      b20    90.00000    9   14   12      C-C-C
      BEND      b21    90.00000   11   14   12      C-C-C
      BEND      b22   125.26439    7   15   12      H-C-C
      BEND      b23    90.00000    9   15   12      C-C-C
      BEND      b24    90.00000   10   15   12      C-C-C
      BEND      b25   125.26439    2   10   13      H-C-C
      BEND      b26   125.26439    3   11   13      H-C-C
      BEND      b27   125.26439    4   12   13      H-C-C
      BEND      b28   125.26439    1    9   14      H-C-C
      BEND      b29   125.26439    3   11   14      H-C-C
      BEND      b30    90.00000   13   11   14      C-C-C
      BEND      b31   125.26439    4   12   14      H-C-C
      BEND      b32    90.00000   13   12   14      C-C-C
      BEND      b33   125.26439    1    9   15      H-C-C
      BEND      b34    90.00000   14    9   15      C-C-C
      BEND      b35   125.26439    2   10   15      H-C-C
      BEND      b36    90.00000   13   10   15      C-C-C
      BEND      b37   125.26439    4   12   15      H-C-C
      BEND      b38    90.00000   13   12   15      C-C-C
      BEND      b39    90.00000   14   12   15      C-C-C
      BEND      b40   125.26439    1    9   16      H-C-C
      BEND      b41    90.00000   14    9   16      C-C-C
      BEND      b42    90.00000   15    9   16      C-C-C
      BEND      b43   125.26439    2   10   16      H-C-C
      BEND      b44    90.00000   13   10   16      C-C-C
      BEND      b45    90.00000   15   10   16      C-C-C
      BEND      b46   125.26439    3   11   16      H-C-C
      BEND      b47    90.00000   13   11   16      C-C-C
      BEND      b48    90.00000   14   11   16      C-C-C
    Torsions:
      TORS       t1    90.00000   15   10   13   11   C-C-C-C
      TORS       t2    -0.00000   16   10   13   11   C-C-C-C
      TORS       t3    -0.00000   15   10   13   12   C-C-C-C
      TORS       t4   -90.00000   16   10   13   12   C-C-C-C
      TORS       t5   -90.00000   14   11   13   10   C-C-C-C
      TORS       t6    -0.00000   16   11   13   10   C-C-C-C
      TORS       t7    -0.00000   14   11   13   12   C-C-C-C
      TORS       t8    90.00000   16   11   13   12   C-C-C-C
      TORS       t9    90.00000   14   12   13   10   C-C-C-C
      TORS      t10    -0.00000   15   12   13   10   C-C-C-C
      TORS      t11    -0.00000   14   12   13   11   C-C-C-C
      TORS      t12   -90.00000   15   12   13   11   C-C-C-C
      TORS      t13   -90.00000   15    9   14   11   C-C-C-C
      TORS      t14    -0.00000   16    9   14   11   C-C-C-C
      TORS      t15    -0.00000   15    9   14   12   C-C-C-C
      TORS      t16    90.00000   16    9   14   12   C-C-C-C
      TORS      t17    90.00000   13   11   14    9   C-C-C-C
      TORS      t18    -0.00000   16   11   14    9   C-C-C-C
      TORS      t19    -0.00000   13   11   14   12   C-C-C-C
      TORS      t20   -90.00000   16   11   14   12   C-C-C-C
      TORS      t21   -90.00000   13   12   14    9   C-C-C-C
      TORS      t22    -0.00000   15   12   14    9   C-C-C-C
      TORS      t23    -0.00000   13   12   14   11   C-C-C-C
      TORS      t24    90.00000   15   12   14   11   C-C-C-C
      TORS      t25    90.00000   14    9   15   10   C-C-C-C
      TORS      t26    -0.00000   16    9   15   10   C-C-C-C
      TORS      t27    -0.00000   14    9   15   12   C-C-C-C
      TORS      t28   -90.00000   16    9   15   12   C-C-C-C
      TORS      t29   -90.00000   13   10   15    9   C-C-C-C
      TORS      t30    -0.00000   16   10   15    9   C-C-C-C
      TORS      t31    -0.00000   13   10   15   12   C-C-C-C
      TORS      t32    90.00000   16   10   15   12   C-C-C-C
      TORS      t33    90.00000   13   12   15    9   C-C-C-C
      TORS      t34    -0.00000   14   12   15    9   C-C-C-C
      TORS      t35    -0.00000   13   12   15   10   C-C-C-C
      TORS      t36   -90.00000   14   12   15   10   C-C-C-C
      TORS      t37   -90.00000   14    9   16   10   C-C-C-C
      TORS      t38    -0.00000   15    9   16   10   C-C-C-C
      TORS      t39    -0.00000   14    9   16   11   C-C-C-C
      TORS      t40    90.00000   15    9   16   11   C-C-C-C
      TORS      t41    90.00000   13   10   16    9   C-C-C-C
      TORS      t42    -0.00000   15   10   16    9   C-C-C-C
      TORS      t43    -0.00000   13   10   16   11   C-C-C-C
      TORS      t44   -90.00000   15   10   16   11   C-C-C-C
      TORS      t45   -90.00000   13   11   16    9   C-C-C-C
      TORS      t46    -0.00000   14   11   16    9   C-C-C-C
      TORS      t47    -0.00000   13   11   16   10   C-C-C-C
      TORS      t48    90.00000   14   11   16   10   C-C-C-C

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 48
    nshell = 24
    nprim  = 72
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.024844  0.975156
      2    H    0.024844  0.975156
      3    H    0.024844  0.975156
      4    H    0.024844  0.975156
      5    H    0.024844  0.975156
      6    H    0.024844  0.975156
      7    H    0.024844  0.975156
      8    H    0.024844  0.975156
      9    C   -0.024844  3.121042  2.903802
     10    C   -0.024844  3.121042  2.903802
     11    C   -0.024844  3.121042  2.903802
     12    C   -0.024844  3.121042  2.903802
     13    C   -0.024844  3.121042  2.903802
     14    C   -0.024844  3.121042  2.903802
     15    C   -0.024844  3.121042  2.903802
     16    C   -0.024844  3.121042  2.903802

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 28
    docc = [ 14 14 ]

  The following keywords in "symm1_cubscfsto3gci.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         12.76 12.83
  NAO:                         0.07  0.07
  calc:                       10.12 10.16
    compute gradient:          7.68  7.68
      nuc rep:                 0.00  0.00
      one electron gradient:   0.69  0.69
      overlap gradient:        0.08  0.08
      two electron gradient:   6.91  6.92
        contribution:          6.14  6.14
          start thread:        6.14  6.14
          stop thread:         0.00  0.00
        setup:                 0.77  0.78
    vector:                    2.43  2.47
      density:                 0.00  0.01
      evals:                   0.02  0.02
      extrap:                  0.02  0.02
      fock:                    2.19  2.23
        accum:                 0.00  0.00
        ao_gmat:               2.08  2.13
          start thread:        2.08  2.08
          stop thread:         0.00  0.05
        init pmax:             0.01  0.00
        local data:            0.00  0.01
        setup:                 0.04  0.03
        sum:                   0.00  0.00
        symm:                  0.06  0.05
  input:                       2.55  2.58
    vector:                    2.12  2.15
      density:                 0.01  0.00
      evals:                   0.01  0.01
      extrap:                  0.01  0.01
      fock:                    1.96  1.98
        accum:                 0.00  0.00
        ao_gmat:               1.88  1.91
          start thread:        1.88  1.88
          stop thread:         0.00  0.03
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.04  0.02
        sum:                   0.00  0.00
        symm:                  0.04  0.04

  End Time: Sat Apr  6 14:23:17 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_cubscfsto3gci.qci0000644001335200001440000000317310250460754023272 0ustar  cljanssuserstest_basis:
STO-3G
method:
scf
followed:

fzv:

fixed:

test_method:
scf mp2
frequencies:
no
test_molecule_symmetry:
d2h  c2v  cs   c2   ci   c1                          d2h  c2v  cs   c2   ci   c1  

label:
symmetry test series 1
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
test_molecule_fzv:
2    2    2    2    2    2                        4    4    4    4    4    4

state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  H   1.404   1.404   1.404
  H  -1.404  -1.404   1.404
  H   1.404  -1.404  -1.404
  H  -1.404   1.404  -1.404
  H  -1.404  -1.404  -1.404
  H   1.404   1.404  -1.404
  H  -1.404   1.404   1.404
  H   1.404  -1.404   1.404
  C   0.776   0.776   0.776
  C  -0.776  -0.776   0.776
  C   0.776  -0.776  -0.776
  C  -0.776   0.776  -0.776
  C  -0.776  -0.776  -0.776
  C   0.776   0.776  -0.776
  C  -0.776   0.776   0.776
  C   0.776  -0.776   0.776

test_molecule:
c2h2 c2h2 c2h2 c2h2 c2h2 c2h2                        cub  cub  cub  cub  cub  cub

grid:
default
test_molecule_fzc:
2    2    2    2    2    2                        8    8    8    8    8    8

basis:
STO-3G
checkpoint:
no
restart:
no
cub:
  H   1.404   1.404   1.404
  H  -1.404  -1.404   1.404
  H   1.404  -1.404  -1.404
  H  -1.404   1.404  -1.404
  H  -1.404  -1.404  -1.404
  H   1.404   1.404  -1.404
  H  -1.404   1.404   1.404
  H   1.404  -1.404   1.404
  C   0.776   0.776   0.776
  C  -0.776  -0.776   0.776
  C   0.776  -0.776  -0.776
  C  -0.776   0.776  -0.776
  C  -0.776  -0.776  -0.776
  C   0.776   0.776  -0.776
  C  -0.776   0.776   0.776
  C   0.776  -0.776   0.776

symmetry:
ci
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_cubscfsto3gcs.in0000644001335200001440000000461310250460754023136 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 1
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     H     [     1.404000000000     1.404000000000     1.404000000000 ]
     H     [    -1.404000000000    -1.404000000000     1.404000000000 ]
     H     [     1.404000000000    -1.404000000000    -1.404000000000 ]
     H     [    -1.404000000000     1.404000000000    -1.404000000000 ]
     H     [    -1.404000000000    -1.404000000000    -1.404000000000 ]
     H     [     1.404000000000     1.404000000000    -1.404000000000 ]
     H     [    -1.404000000000     1.404000000000     1.404000000000 ]
     H     [     1.404000000000    -1.404000000000     1.404000000000 ]
     C     [     0.776000000000     0.776000000000     0.776000000000 ]
     C     [    -0.776000000000    -0.776000000000     0.776000000000 ]
     C     [     0.776000000000    -0.776000000000    -0.776000000000 ]
     C     [    -0.776000000000     0.776000000000    -0.776000000000 ]
     C     [    -0.776000000000    -0.776000000000    -0.776000000000 ]
     C     [     0.776000000000     0.776000000000    -0.776000000000 ]
     C     [    -0.776000000000     0.776000000000     0.776000000000 ]
     C     [     0.776000000000    -0.776000000000     0.776000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_cubscfsto3gcs.out0000644001335200001440000004156410250460754023345 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:23:17 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 116 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 42 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):            24    24
      Maximum orthogonalization residual = 3.1974
      Minimum orthogonalization residual = 0.16589
      docc = [ 16 12 ]
      nbasis = 48

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):            24    24
  Maximum orthogonalization residual = 3.1974
  Minimum orthogonalization residual = 0.16589
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 597256 bytes
      integral cache = 31383928 bytes
      nuclear repulsion energy =  370.7642087535

                    313056 integrals
      iter     1 energy = -302.6043980693 delta = 2.33632e-01
                    348194 integrals
      iter     2 energy = -303.7280142656 delta = 5.44412e-02
                    321760 integrals
      iter     3 energy = -303.7785910722 delta = 1.61252e-02
                    360260 integrals
      iter     4 energy = -303.7806018524 delta = 4.35433e-03
                    366056 integrals
      iter     5 energy = -303.7806137937 delta = 3.46266e-04
                    315346 integrals
      iter     6 energy = -303.7806159155 delta = 3.90340e-05
                    369862 integrals
      iter     7 energy = -303.7806141568 delta = 4.48912e-06

      HOMO is    12  A" =  -0.341422
      LUMO is    17  A' =   0.482080

      total scf energy = -303.7806141568

  docc = [ 16 12 ]
  nbasis = 48

  Molecular formula C8H8

  MPQC options:
    matrixkit     = 
    filename      = symm1_cubscfsto3gcs
    restart_file  = symm1_cubscfsto3gcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 597256 bytes
  integral cache = 31383928 bytes
  nuclear repulsion energy =  370.7642087535

                314144 integrals
  iter     1 energy = -303.7848973616 delta = 2.42081e-01
                362640 integrals
  iter     2 energy = -303.7804452139 delta = 1.10995e-03
                341932 integrals
  iter     3 energy = -303.7805652012 delta = 4.91780e-04
                329938 integrals
  iter     4 energy = -303.7805956110 delta = 2.13139e-04
                366442 integrals
  iter     5 energy = -303.7806026703 delta = 1.08628e-04
                335350 integrals
  iter     6 energy = -303.7806063856 delta = 5.16667e-05
                352214 integrals
  iter     7 energy = -303.7806144430 delta = 2.47727e-04
                371072 integrals
  iter     8 energy = -303.7806141568 delta = 6.03029e-07
                338978 integrals
  iter     9 energy = -303.7806141557 delta = 3.00880e-07
                371578 integrals
  iter    10 energy = -303.7806141568 delta = 4.42973e-08

  HOMO is    12  A" =  -0.341422
  LUMO is    17  A' =   0.482080

  total scf energy = -303.7806141568

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0008496419   0.0008496419   0.0008496419
       2   H  -0.0008496419  -0.0008496419   0.0008496419
       3   H   0.0008496419  -0.0008496419  -0.0008496419
       4   H  -0.0008496419   0.0008496419  -0.0008496419
       5   H  -0.0008496419  -0.0008496419  -0.0008496419
       6   H   0.0008496419   0.0008496419  -0.0008496419
       7   H  -0.0008496419   0.0008496419   0.0008496419
       8   H   0.0008496419  -0.0008496419   0.0008496419
       9   C  -0.0079108576  -0.0079108576  -0.0079108576
      10   C   0.0079108576   0.0079108576  -0.0079108576
      11   C  -0.0079108576   0.0079108576   0.0079108576
      12   C   0.0079108576  -0.0079108576   0.0079108576
      13   C   0.0079108576   0.0079108576   0.0079108576
      14   C  -0.0079108576  -0.0079108576   0.0079108576
      15   C   0.0079108576  -0.0079108576  -0.0079108576
      16   C  -0.0079108576   0.0079108576  -0.0079108576

  Value of the MolecularEnergy: -303.7806141568


  Gradient of the MolecularEnergy:
      1    0.0202396212
      2   -0.0143531294

  Function Parameters:
    value_accuracy    = 1.468310e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.468310e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C8H8
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    1.4040000000     1.4040000000     1.4040000000]
         2     H [   -1.4040000000    -1.4040000000     1.4040000000]
         3     H [    1.4040000000    -1.4040000000    -1.4040000000]
         4     H [   -1.4040000000     1.4040000000    -1.4040000000]
         5     H [   -1.4040000000    -1.4040000000    -1.4040000000]
         6     H [    1.4040000000     1.4040000000    -1.4040000000]
         7     H [   -1.4040000000     1.4040000000     1.4040000000]
         8     H [    1.4040000000    -1.4040000000     1.4040000000]
         9     C [    0.7760000000     0.7760000000     0.7760000000]
        10     C [   -0.7760000000    -0.7760000000     0.7760000000]
        11     C [    0.7760000000    -0.7760000000    -0.7760000000]
        12     C [   -0.7760000000     0.7760000000    -0.7760000000]
        13     C [   -0.7760000000    -0.7760000000    -0.7760000000]
        14     C [    0.7760000000     0.7760000000    -0.7760000000]
        15     C [   -0.7760000000     0.7760000000     0.7760000000]
        16     C [    0.7760000000    -0.7760000000     0.7760000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783    1.00783    1.00783    1.00783
        1.00783    1.00783    1.00783   12.00000   12.00000
       12.00000   12.00000   12.00000   12.00000   12.00000
       12.00000

    Bonds:
      STRE       s1     1.08773    1    9         H-C
      STRE       s2     1.08773    2   10         H-C
      STRE       s3     1.08773    3   11         H-C
      STRE       s4     1.08773    4   12         H-C
      STRE       s5     1.08773    5   13         H-C
      STRE       s6     1.55200   10   13         C-C
      STRE       s7     1.55200   11   13         C-C
      STRE       s8     1.55200   12   13         C-C
      STRE       s9     1.08773    6   14         H-C
      STRE      s10     1.55200    9   14         C-C
      STRE      s11     1.55200   11   14         C-C
      STRE      s12     1.55200   12   14         C-C
      STRE      s13     1.08773    7   15         H-C
      STRE      s14     1.55200    9   15         C-C
      STRE      s15     1.55200   10   15         C-C
      STRE      s16     1.55200   12   15         C-C
      STRE      s17     1.08773    8   16         H-C
      STRE      s18     1.55200    9   16         C-C
      STRE      s19     1.55200   10   16         C-C
      STRE      s20     1.55200   11   16         C-C
    Bends:
      BEND       b1   125.26439    6   14    9      H-C-C
      BEND       b2   125.26439    7   15    9      H-C-C
      BEND       b3   125.26439    8   16    9      H-C-C
      BEND       b4   125.26439    5   13   10      H-C-C
      BEND       b5   125.26439    7   15   10      H-C-C
      BEND       b6    90.00000    9   15   10      C-C-C
      BEND       b7   125.26439    8   16   10      H-C-C
      BEND       b8    90.00000    9   16   10      C-C-C
      BEND       b9   125.26439    5   13   11      H-C-C
      BEND      b10    90.00000   10   13   11      C-C-C
      BEND      b11   125.26439    6   14   11      H-C-C
      BEND      b12    90.00000    9   14   11      C-C-C
      BEND      b13   125.26439    8   16   11      H-C-C
      BEND      b14    90.00000    9   16   11      C-C-C
      BEND      b15    90.00000   10   16   11      C-C-C
      BEND      b16   125.26439    5   13   12      H-C-C
      BEND      b17    90.00000   10   13   12      C-C-C
      BEND      b18    90.00000   11   13   12      C-C-C
      BEND      b19   125.26439    6   14   12      H-C-C
      BEND      b20    90.00000    9   14   12      C-C-C
      BEND      b21    90.00000   11   14   12      C-C-C
      BEND      b22   125.26439    7   15   12      H-C-C
      BEND      b23    90.00000    9   15   12      C-C-C
      BEND      b24    90.00000   10   15   12      C-C-C
      BEND      b25   125.26439    2   10   13      H-C-C
      BEND      b26   125.26439    3   11   13      H-C-C
      BEND      b27   125.26439    4   12   13      H-C-C
      BEND      b28   125.26439    1    9   14      H-C-C
      BEND      b29   125.26439    3   11   14      H-C-C
      BEND      b30    90.00000   13   11   14      C-C-C
      BEND      b31   125.26439    4   12   14      H-C-C
      BEND      b32    90.00000   13   12   14      C-C-C
      BEND      b33   125.26439    1    9   15      H-C-C
      BEND      b34    90.00000   14    9   15      C-C-C
      BEND      b35   125.26439    2   10   15      H-C-C
      BEND      b36    90.00000   13   10   15      C-C-C
      BEND      b37   125.26439    4   12   15      H-C-C
      BEND      b38    90.00000   13   12   15      C-C-C
      BEND      b39    90.00000   14   12   15      C-C-C
      BEND      b40   125.26439    1    9   16      H-C-C
      BEND      b41    90.00000   14    9   16      C-C-C
      BEND      b42    90.00000   15    9   16      C-C-C
      BEND      b43   125.26439    2   10   16      H-C-C
      BEND      b44    90.00000   13   10   16      C-C-C
      BEND      b45    90.00000   15   10   16      C-C-C
      BEND      b46   125.26439    3   11   16      H-C-C
      BEND      b47    90.00000   13   11   16      C-C-C
      BEND      b48    90.00000   14   11   16      C-C-C
    Torsions:
      TORS       t1    90.00000   15   10   13   11   C-C-C-C
      TORS       t2    -0.00000   16   10   13   11   C-C-C-C
      TORS       t3    -0.00000   15   10   13   12   C-C-C-C
      TORS       t4   -90.00000   16   10   13   12   C-C-C-C
      TORS       t5   -90.00000   14   11   13   10   C-C-C-C
      TORS       t6    -0.00000   16   11   13   10   C-C-C-C
      TORS       t7    -0.00000   14   11   13   12   C-C-C-C
      TORS       t8    90.00000   16   11   13   12   C-C-C-C
      TORS       t9    90.00000   14   12   13   10   C-C-C-C
      TORS      t10    -0.00000   15   12   13   10   C-C-C-C
      TORS      t11    -0.00000   14   12   13   11   C-C-C-C
      TORS      t12   -90.00000   15   12   13   11   C-C-C-C
      TORS      t13   -90.00000   15    9   14   11   C-C-C-C
      TORS      t14    -0.00000   16    9   14   11   C-C-C-C
      TORS      t15    -0.00000   15    9   14   12   C-C-C-C
      TORS      t16    90.00000   16    9   14   12   C-C-C-C
      TORS      t17    90.00000   13   11   14    9   C-C-C-C
      TORS      t18    -0.00000   16   11   14    9   C-C-C-C
      TORS      t19    -0.00000   13   11   14   12   C-C-C-C
      TORS      t20   -90.00000   16   11   14   12   C-C-C-C
      TORS      t21   -90.00000   13   12   14    9   C-C-C-C
      TORS      t22    -0.00000   15   12   14    9   C-C-C-C
      TORS      t23    -0.00000   13   12   14   11   C-C-C-C
      TORS      t24    90.00000   15   12   14   11   C-C-C-C
      TORS      t25    90.00000   14    9   15   10   C-C-C-C
      TORS      t26    -0.00000   16    9   15   10   C-C-C-C
      TORS      t27    -0.00000   14    9   15   12   C-C-C-C
      TORS      t28   -90.00000   16    9   15   12   C-C-C-C
      TORS      t29   -90.00000   13   10   15    9   C-C-C-C
      TORS      t30    -0.00000   16   10   15    9   C-C-C-C
      TORS      t31    -0.00000   13   10   15   12   C-C-C-C
      TORS      t32    90.00000   16   10   15   12   C-C-C-C
      TORS      t33    90.00000   13   12   15    9   C-C-C-C
      TORS      t34    -0.00000   14   12   15    9   C-C-C-C
      TORS      t35    -0.00000   13   12   15   10   C-C-C-C
      TORS      t36   -90.00000   14   12   15   10   C-C-C-C
      TORS      t37   -90.00000   14    9   16   10   C-C-C-C
      TORS      t38    -0.00000   15    9   16   10   C-C-C-C
      TORS      t39    -0.00000   14    9   16   11   C-C-C-C
      TORS      t40    90.00000   15    9   16   11   C-C-C-C
      TORS      t41    90.00000   13   10   16    9   C-C-C-C
      TORS      t42    -0.00000   15   10   16    9   C-C-C-C
      TORS      t43    -0.00000   13   10   16   11   C-C-C-C
      TORS      t44   -90.00000   15   10   16   11   C-C-C-C
      TORS      t45   -90.00000   13   11   16    9   C-C-C-C
      TORS      t46    -0.00000   14   11   16    9   C-C-C-C
      TORS      t47    -0.00000   13   11   16   10   C-C-C-C
      TORS      t48    90.00000   14   11   16   10   C-C-C-C

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 48
    nshell = 24
    nprim  = 72
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.024844  0.975156
      2    H    0.024844  0.975156
      3    H    0.024844  0.975156
      4    H    0.024844  0.975156
      5    H    0.024844  0.975156
      6    H    0.024844  0.975156
      7    H    0.024844  0.975156
      8    H    0.024844  0.975156
      9    C   -0.024844  3.121042  2.903802
     10    C   -0.024844  3.121042  2.903802
     11    C   -0.024844  3.121042  2.903802
     12    C   -0.024844  3.121042  2.903802
     13    C   -0.024844  3.121042  2.903802
     14    C   -0.024844  3.121042  2.903802
     15    C   -0.024844  3.121042  2.903802
     16    C   -0.024844  3.121042  2.903802

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 28
    docc = [ 16 12 ]

  The following keywords in "symm1_cubscfsto3gcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         13.13 13.27
  NAO:                         0.07  0.07
  calc:                       10.50 10.58
    compute gradient:          8.08  8.07
      nuc rep:                 0.00  0.00
      one electron gradient:   0.69  0.68
      overlap gradient:        0.08  0.08
      two electron gradient:   7.31  7.30
        contribution:          6.54  6.53
          start thread:        6.53  6.52
          stop thread:         0.00  0.00
        setup:                 0.77  0.78
    vector:                    2.41  2.51
      density:                 0.00  0.01
      evals:                   0.01  0.02
      extrap:                  0.06  0.02
      fock:                    2.13  2.27
        accum:                 0.00  0.00
        ao_gmat:               2.10  2.17
          start thread:        2.09  2.10
          stop thread:         0.00  0.06
        init pmax:             0.00  0.00
        local data:            0.00  0.01
        setup:                 0.01  0.03
        sum:                   0.00  0.00
        symm:                  0.02  0.05
  input:                       2.54  2.59
    vector:                    2.11  2.16
      density:                 0.01  0.00
      evals:                   0.01  0.01
      extrap:                  0.02  0.01
      fock:                    1.94  1.99
        accum:                 0.00  0.00
        ao_gmat:               1.89  1.93
          start thread:        1.89  1.89
          stop thread:         0.00  0.03
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.02  0.02
        sum:                   0.00  0.00
        symm:                  0.02  0.04

  End Time: Sat Apr  6 14:23:31 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_cubscfsto3gcs.qci0000644001335200001440000000317310250460754023304 0ustar  cljanssuserstest_basis:
STO-3G
method:
scf
followed:

fzv:

fixed:

test_method:
scf mp2
frequencies:
no
test_molecule_symmetry:
d2h  c2v  cs   c2   ci   c1                          d2h  c2v  cs   c2   ci   c1  

label:
symmetry test series 1
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
test_molecule_fzv:
2    2    2    2    2    2                        4    4    4    4    4    4

state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  H   1.404   1.404   1.404
  H  -1.404  -1.404   1.404
  H   1.404  -1.404  -1.404
  H  -1.404   1.404  -1.404
  H  -1.404  -1.404  -1.404
  H   1.404   1.404  -1.404
  H  -1.404   1.404   1.404
  H   1.404  -1.404   1.404
  C   0.776   0.776   0.776
  C  -0.776  -0.776   0.776
  C   0.776  -0.776  -0.776
  C  -0.776   0.776  -0.776
  C  -0.776  -0.776  -0.776
  C   0.776   0.776  -0.776
  C  -0.776   0.776   0.776
  C   0.776  -0.776   0.776

test_molecule:
c2h2 c2h2 c2h2 c2h2 c2h2 c2h2                        cub  cub  cub  cub  cub  cub

grid:
default
test_molecule_fzc:
2    2    2    2    2    2                        8    8    8    8    8    8

basis:
STO-3G
checkpoint:
no
restart:
no
cub:
  H   1.404   1.404   1.404
  H  -1.404  -1.404   1.404
  H   1.404  -1.404  -1.404
  H  -1.404   1.404  -1.404
  H  -1.404  -1.404  -1.404
  H   1.404   1.404  -1.404
  H  -1.404   1.404   1.404
  H   1.404  -1.404   1.404
  C   0.776   0.776   0.776
  C  -0.776  -0.776   0.776
  C   0.776  -0.776  -0.776
  C  -0.776   0.776  -0.776
  C  -0.776  -0.776  -0.776
  C   0.776   0.776  -0.776
  C  -0.776   0.776   0.776
  C   0.776  -0.776   0.776

symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_cubscfsto3gd2h.in0000644001335200001440000000461410250460754023207 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 1
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     1.404000000000     1.404000000000     1.404000000000 ]
     H     [    -1.404000000000    -1.404000000000     1.404000000000 ]
     H     [     1.404000000000    -1.404000000000    -1.404000000000 ]
     H     [    -1.404000000000     1.404000000000    -1.404000000000 ]
     H     [    -1.404000000000    -1.404000000000    -1.404000000000 ]
     H     [     1.404000000000     1.404000000000    -1.404000000000 ]
     H     [    -1.404000000000     1.404000000000     1.404000000000 ]
     H     [     1.404000000000    -1.404000000000     1.404000000000 ]
     C     [     0.776000000000     0.776000000000     0.776000000000 ]
     C     [    -0.776000000000    -0.776000000000     0.776000000000 ]
     C     [     0.776000000000    -0.776000000000    -0.776000000000 ]
     C     [    -0.776000000000     0.776000000000    -0.776000000000 ]
     C     [    -0.776000000000    -0.776000000000    -0.776000000000 ]
     C     [     0.776000000000     0.776000000000    -0.776000000000 ]
     C     [    -0.776000000000     0.776000000000     0.776000000000 ]
     C     [     0.776000000000    -0.776000000000     0.776000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_cubscfsto3gd2h.out0000644001335200001440000004161210250460754023407 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:23:31 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 116 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 42 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             6     6     6     6     6     6     6     6
      Maximum orthogonalization residual = 3.1974
      Minimum orthogonalization residual = 0.16589
      docc = [ 5 3 3 3 2 4 4 4 ]
      nbasis = 48

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             6     6     6     6     6     6     6     6
  Maximum orthogonalization residual = 3.1974
  Minimum orthogonalization residual = 0.16589
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 597256 bytes
      integral cache = 31383928 bytes
      nuclear repulsion energy =  370.7642087535

                     83810 integrals
      iter     1 energy = -302.6043980693 delta = 2.39220e-01
                     92888 integrals
      iter     2 energy = -303.7280142656 delta = 5.59941e-02
                     86010 integrals
      iter     3 energy = -303.7785855147 delta = 1.67118e-02
                     95995 integrals
      iter     4 energy = -303.7806021779 delta = 4.56279e-03
                     97562 integrals
      iter     5 energy = -303.7806138020 delta = 3.57151e-04
                     84388 integrals
      iter     6 energy = -303.7806158485 delta = 4.13909e-05
                     98525 integrals
      iter     7 energy = -303.7806141568 delta = 4.64418e-06

      HOMO is     3 B1g =  -0.341422
      LUMO is     5 B1u =   0.482080

      total scf energy = -303.7806141568

  docc = [ 5 3 3 3 2 4 4 4 ]
  nbasis = 48

  Molecular formula C8H8

  MPQC options:
    matrixkit     = 
    filename      = symm1_cubscfsto3gd2h
    restart_file  = symm1_cubscfsto3gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 597256 bytes
  integral cache = 31383928 bytes
  nuclear repulsion energy =  370.7642087535

                 84082 integrals
  iter     1 energy = -303.7848973614 delta = 2.47116e-01
                 96644 integrals
  iter     2 energy = -303.7804452139 delta = 1.27117e-03
                 91324 integrals
  iter     3 energy = -303.7805649286 delta = 5.66598e-04
                 88227 integrals
  iter     4 energy = -303.7805957185 delta = 2.46115e-04
                 97660 integrals
  iter     5 energy = -303.7806026926 delta = 1.22732e-04
                 89629 integrals
  iter     6 energy = -303.7806062872 delta = 5.65752e-05
                 93899 integrals
  iter     7 energy = -303.7806144387 delta = 2.82690e-04
                 98792 integrals
  iter     8 energy = -303.7806141568 delta = 8.25389e-07
                 87917 integrals
  iter     9 energy = -303.7806141581 delta = 2.25772e-07
                 98973 integrals
  iter    10 energy = -303.7806141568 delta = 2.60860e-08

  HOMO is     3 B1g =  -0.341422
  LUMO is     5 B2u =   0.482080

  total scf energy = -303.7806141568

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0008496419   0.0008496419   0.0008496419
       2   H  -0.0008496419  -0.0008496419   0.0008496419
       3   H   0.0008496419  -0.0008496419  -0.0008496419
       4   H  -0.0008496419   0.0008496419  -0.0008496419
       5   H  -0.0008496419  -0.0008496419  -0.0008496419
       6   H   0.0008496419   0.0008496419  -0.0008496419
       7   H  -0.0008496419   0.0008496419   0.0008496419
       8   H   0.0008496419  -0.0008496419   0.0008496419
       9   C  -0.0079108575  -0.0079108575  -0.0079108575
      10   C   0.0079108575   0.0079108575  -0.0079108575
      11   C  -0.0079108575   0.0079108575   0.0079108575
      12   C   0.0079108575  -0.0079108575   0.0079108575
      13   C   0.0079108575   0.0079108575   0.0079108575
      14   C  -0.0079108575  -0.0079108575   0.0079108575
      15   C   0.0079108575  -0.0079108575  -0.0079108575
      16   C  -0.0079108575   0.0079108575  -0.0079108575

  Value of the MolecularEnergy: -303.7806141568


  Gradient of the MolecularEnergy:
      1    0.0202396211
      2   -0.0143531293

  Function Parameters:
    value_accuracy    = 2.346844e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.346844e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C8H8
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    1.4040000000     1.4040000000     1.4040000000]
         2     H [   -1.4040000000    -1.4040000000     1.4040000000]
         3     H [    1.4040000000    -1.4040000000    -1.4040000000]
         4     H [   -1.4040000000     1.4040000000    -1.4040000000]
         5     H [   -1.4040000000    -1.4040000000    -1.4040000000]
         6     H [    1.4040000000     1.4040000000    -1.4040000000]
         7     H [   -1.4040000000     1.4040000000     1.4040000000]
         8     H [    1.4040000000    -1.4040000000     1.4040000000]
         9     C [    0.7760000000     0.7760000000     0.7760000000]
        10     C [   -0.7760000000    -0.7760000000     0.7760000000]
        11     C [    0.7760000000    -0.7760000000    -0.7760000000]
        12     C [   -0.7760000000     0.7760000000    -0.7760000000]
        13     C [   -0.7760000000    -0.7760000000    -0.7760000000]
        14     C [    0.7760000000     0.7760000000    -0.7760000000]
        15     C [   -0.7760000000     0.7760000000     0.7760000000]
        16     C [    0.7760000000    -0.7760000000     0.7760000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783    1.00783    1.00783    1.00783
        1.00783    1.00783    1.00783   12.00000   12.00000
       12.00000   12.00000   12.00000   12.00000   12.00000
       12.00000

    Bonds:
      STRE       s1     1.08773    1    9         H-C
      STRE       s2     1.08773    2   10         H-C
      STRE       s3     1.08773    3   11         H-C
      STRE       s4     1.08773    4   12         H-C
      STRE       s5     1.08773    5   13         H-C
      STRE       s6     1.55200   10   13         C-C
      STRE       s7     1.55200   11   13         C-C
      STRE       s8     1.55200   12   13         C-C
      STRE       s9     1.08773    6   14         H-C
      STRE      s10     1.55200    9   14         C-C
      STRE      s11     1.55200   11   14         C-C
      STRE      s12     1.55200   12   14         C-C
      STRE      s13     1.08773    7   15         H-C
      STRE      s14     1.55200    9   15         C-C
      STRE      s15     1.55200   10   15         C-C
      STRE      s16     1.55200   12   15         C-C
      STRE      s17     1.08773    8   16         H-C
      STRE      s18     1.55200    9   16         C-C
      STRE      s19     1.55200   10   16         C-C
      STRE      s20     1.55200   11   16         C-C
    Bends:
      BEND       b1   125.26439    6   14    9      H-C-C
      BEND       b2   125.26439    7   15    9      H-C-C
      BEND       b3   125.26439    8   16    9      H-C-C
      BEND       b4   125.26439    5   13   10      H-C-C
      BEND       b5   125.26439    7   15   10      H-C-C
      BEND       b6    90.00000    9   15   10      C-C-C
      BEND       b7   125.26439    8   16   10      H-C-C
      BEND       b8    90.00000    9   16   10      C-C-C
      BEND       b9   125.26439    5   13   11      H-C-C
      BEND      b10    90.00000   10   13   11      C-C-C
      BEND      b11   125.26439    6   14   11      H-C-C
      BEND      b12    90.00000    9   14   11      C-C-C
      BEND      b13   125.26439    8   16   11      H-C-C
      BEND      b14    90.00000    9   16   11      C-C-C
      BEND      b15    90.00000   10   16   11      C-C-C
      BEND      b16   125.26439    5   13   12      H-C-C
      BEND      b17    90.00000   10   13   12      C-C-C
      BEND      b18    90.00000   11   13   12      C-C-C
      BEND      b19   125.26439    6   14   12      H-C-C
      BEND      b20    90.00000    9   14   12      C-C-C
      BEND      b21    90.00000   11   14   12      C-C-C
      BEND      b22   125.26439    7   15   12      H-C-C
      BEND      b23    90.00000    9   15   12      C-C-C
      BEND      b24    90.00000   10   15   12      C-C-C
      BEND      b25   125.26439    2   10   13      H-C-C
      BEND      b26   125.26439    3   11   13      H-C-C
      BEND      b27   125.26439    4   12   13      H-C-C
      BEND      b28   125.26439    1    9   14      H-C-C
      BEND      b29   125.26439    3   11   14      H-C-C
      BEND      b30    90.00000   13   11   14      C-C-C
      BEND      b31   125.26439    4   12   14      H-C-C
      BEND      b32    90.00000   13   12   14      C-C-C
      BEND      b33   125.26439    1    9   15      H-C-C
      BEND      b34    90.00000   14    9   15      C-C-C
      BEND      b35   125.26439    2   10   15      H-C-C
      BEND      b36    90.00000   13   10   15      C-C-C
      BEND      b37   125.26439    4   12   15      H-C-C
      BEND      b38    90.00000   13   12   15      C-C-C
      BEND      b39    90.00000   14   12   15      C-C-C
      BEND      b40   125.26439    1    9   16      H-C-C
      BEND      b41    90.00000   14    9   16      C-C-C
      BEND      b42    90.00000   15    9   16      C-C-C
      BEND      b43   125.26439    2   10   16      H-C-C
      BEND      b44    90.00000   13   10   16      C-C-C
      BEND      b45    90.00000   15   10   16      C-C-C
      BEND      b46   125.26439    3   11   16      H-C-C
      BEND      b47    90.00000   13   11   16      C-C-C
      BEND      b48    90.00000   14   11   16      C-C-C
    Torsions:
      TORS       t1    90.00000   15   10   13   11   C-C-C-C
      TORS       t2    -0.00000   16   10   13   11   C-C-C-C
      TORS       t3     0.00000   15   10   13   12   C-C-C-C
      TORS       t4   -90.00000   16   10   13   12   C-C-C-C
      TORS       t5   -90.00000   14   11   13   10   C-C-C-C
      TORS       t6    -0.00000   16   11   13   10   C-C-C-C
      TORS       t7    -0.00000   14   11   13   12   C-C-C-C
      TORS       t8    90.00000   16   11   13   12   C-C-C-C
      TORS       t9    90.00000   14   12   13   10   C-C-C-C
      TORS      t10    -0.00000   15   12   13   10   C-C-C-C
      TORS      t11    -0.00000   14   12   13   11   C-C-C-C
      TORS      t12   -90.00000   15   12   13   11   C-C-C-C
      TORS      t13   -90.00000   15    9   14   11   C-C-C-C
      TORS      t14    -0.00000   16    9   14   11   C-C-C-C
      TORS      t15    -0.00000   15    9   14   12   C-C-C-C
      TORS      t16    90.00000   16    9   14   12   C-C-C-C
      TORS      t17    90.00000   13   11   14    9   C-C-C-C
      TORS      t18     0.00000   16   11   14    9   C-C-C-C
      TORS      t19    -0.00000   13   11   14   12   C-C-C-C
      TORS      t20   -90.00000   16   11   14   12   C-C-C-C
      TORS      t21   -90.00000   13   12   14    9   C-C-C-C
      TORS      t22    -0.00000   15   12   14    9   C-C-C-C
      TORS      t23    -0.00000   13   12   14   11   C-C-C-C
      TORS      t24    90.00000   15   12   14   11   C-C-C-C
      TORS      t25    90.00000   14    9   15   10   C-C-C-C
      TORS      t26    -0.00000   16    9   15   10   C-C-C-C
      TORS      t27    -0.00000   14    9   15   12   C-C-C-C
      TORS      t28   -90.00000   16    9   15   12   C-C-C-C
      TORS      t29   -90.00000   13   10   15    9   C-C-C-C
      TORS      t30    -0.00000   16   10   15    9   C-C-C-C
      TORS      t31    -0.00000   13   10   15   12   C-C-C-C
      TORS      t32    90.00000   16   10   15   12   C-C-C-C
      TORS      t33    90.00000   13   12   15    9   C-C-C-C
      TORS      t34    -0.00000   14   12   15    9   C-C-C-C
      TORS      t35     0.00000   13   12   15   10   C-C-C-C
      TORS      t36   -90.00000   14   12   15   10   C-C-C-C
      TORS      t37   -90.00000   14    9   16   10   C-C-C-C
      TORS      t38    -0.00000   15    9   16   10   C-C-C-C
      TORS      t39     0.00000   14    9   16   11   C-C-C-C
      TORS      t40    90.00000   15    9   16   11   C-C-C-C
      TORS      t41    90.00000   13   10   16    9   C-C-C-C
      TORS      t42    -0.00000   15   10   16    9   C-C-C-C
      TORS      t43    -0.00000   13   10   16   11   C-C-C-C
      TORS      t44   -90.00000   15   10   16   11   C-C-C-C
      TORS      t45   -90.00000   13   11   16    9   C-C-C-C
      TORS      t46    -0.00000   14   11   16    9   C-C-C-C
      TORS      t47    -0.00000   13   11   16   10   C-C-C-C
      TORS      t48    90.00000   14   11   16   10   C-C-C-C

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 48
    nshell = 24
    nprim  = 72
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.024844  0.975156
      2    H    0.024844  0.975156
      3    H    0.024844  0.975156
      4    H    0.024844  0.975156
      5    H    0.024844  0.975156
      6    H    0.024844  0.975156
      7    H    0.024844  0.975156
      8    H    0.024844  0.975156
      9    C   -0.024844  3.121042  2.903802
     10    C   -0.024844  3.121042  2.903802
     11    C   -0.024844  3.121042  2.903802
     12    C   -0.024844  3.121042  2.903802
     13    C   -0.024844  3.121042  2.903802
     14    C   -0.024844  3.121042  2.903802
     15    C   -0.024844  3.121042  2.903802
     16    C   -0.024844  3.121042  2.903802

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 28
    docc = [ 5 3 3 3 2 4 4 4 ]

  The following keywords in "symm1_cubscfsto3gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         5.54 5.59
  NAO:                        0.07 0.07
  calc:                       4.24 4.29
    compute gradient:         3.32 3.31
      nuc rep:                0.00 0.00
      one electron gradient:  0.68 0.69
      overlap gradient:       0.09 0.08
      two electron gradient:  2.55 2.54
        contribution:         1.77 1.77
          start thread:       1.76 1.76
          stop thread:        0.00 0.00
        setup:                0.78 0.78
    vector:                   0.92 0.97
      density:                0.00 0.01
      evals:                  0.00 0.01
      extrap:                 0.01 0.02
      fock:                   0.74 0.76
        accum:                0.00 0.00
        ao_gmat:              0.57 0.61
          start thread:       0.57 0.56
          stop thread:        0.00 0.05
        init pmax:            0.00 0.00
        local data:           0.01 0.01
        setup:                0.08 0.06
        sum:                  0.00 0.00
        symm:                 0.07 0.08
  input:                      1.20 1.21
    vector:                   0.79 0.81
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.02
      fock:                   0.65 0.65
        accum:                0.00 0.00
        ao_gmat:              0.52 0.54
          start thread:       0.52 0.51
          stop thread:        0.00 0.03
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.05 0.04
        sum:                  0.00 0.00
        symm:                 0.08 0.06

  End Time: Sat Apr  6 14:23:36 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm1_cubscfsto3gd2h.qci0000644001335200001440000000317410250460754023355 0ustar  cljanssuserstest_basis:
STO-3G
method:
scf
followed:

fzv:

fixed:

test_method:
scf mp2
frequencies:
no
test_molecule_symmetry:
d2h  c2v  cs   c2   ci   c1                          d2h  c2v  cs   c2   ci   c1  

label:
symmetry test series 1
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
test_molecule_fzv:
2    2    2    2    2    2                        4    4    4    4    4    4

state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  H   1.404   1.404   1.404
  H  -1.404  -1.404   1.404
  H   1.404  -1.404  -1.404
  H  -1.404   1.404  -1.404
  H  -1.404  -1.404  -1.404
  H   1.404   1.404  -1.404
  H  -1.404   1.404   1.404
  H   1.404  -1.404   1.404
  C   0.776   0.776   0.776
  C  -0.776  -0.776   0.776
  C   0.776  -0.776  -0.776
  C  -0.776   0.776  -0.776
  C  -0.776  -0.776  -0.776
  C   0.776   0.776  -0.776
  C  -0.776   0.776   0.776
  C   0.776  -0.776   0.776

test_molecule:
c2h2 c2h2 c2h2 c2h2 c2h2 c2h2                        cub  cub  cub  cub  cub  cub

grid:
default
test_molecule_fzc:
2    2    2    2    2    2                        8    8    8    8    8    8

basis:
STO-3G
checkpoint:
no
restart:
no
cub:
  H   1.404   1.404   1.404
  H  -1.404  -1.404   1.404
  H   1.404  -1.404  -1.404
  H  -1.404   1.404  -1.404
  H  -1.404  -1.404  -1.404
  H   1.404   1.404  -1.404
  H  -1.404   1.404   1.404
  H   1.404  -1.404   1.404
  C   0.776   0.776   0.776
  C  -0.776  -0.776   0.776
  C   0.776  -0.776  -0.776
  C  -0.776   0.776  -0.776
  C  -0.776  -0.776  -0.776
  C   0.776   0.776  -0.776
  C  -0.776   0.776   0.776
  C   0.776  -0.776   0.776

symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2nsscfccpv5zauto.in0000644001335200001440000000305510250460754024202 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 2
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     H     [     0.952627944163     0.952627944163     0.952627944163 ]
     C     [     0.334863156130     0.334863156130     0.334863156130 ]
     C     [    -0.334863156130    -0.334863156130    -0.334863156130 ]
     H     [    -0.952627944163    -0.952627944163    -0.952627944163 ]
  }
)
% basis set specification
basis: (
  name = "cc-pV5Z"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2nsscfccpv5zauto.out0000644001335200001440000002014210250460754024377 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:23:36 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Molecule: setting point group to d2h

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/cc-pv5z.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     1     0     4     1     1
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      docc = [ 3 0 0 0 0 2 1 1 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      nuclear repulsion energy =   25.3653876497

                      2503 integrals
      iter     1 energy =  -75.7984057530 delta = 4.66360e-01
                      2552 integrals
      iter     2 energy =  -75.8545168491 delta = 5.32176e-02
                      2501 integrals
      iter     3 energy =  -75.8559619467 delta = 1.03700e-02
                      2557 integrals
      iter     4 energy =  -75.8559903565 delta = 1.63522e-03
                      2558 integrals
      iter     5 energy =  -75.8559904608 delta = 9.35105e-05
                      2559 integrals
      iter     6 energy =  -75.8559904689 delta = 4.30256e-06

      HOMO is     1 B3u =  -0.366169
      LUMO is     1 B2g =   0.414674

      total scf energy =  -75.8559904689

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(SO):            56    20    35    35    20    56    35    35
        Maximum orthogonalization residual = 7.6408
        Minimum orthogonalization residual = 6.19719e-06
        The number of electrons in the projected density = 13.9973

  docc = [ 3 0 0 0 0 2 1 1 ]
  nbasis = 292

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = symm2_c2h2nsscfccpv5zauto
    restart_file  = symm2_c2h2nsscfccpv5zauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 26985002 bytes
  integral cache = 4330550 bytes
  nuclear repulsion energy =   25.3653876497

             413563372 integrals
  iter     1 energy =  -76.6713545818 delta = 1.40744e-02
             414411413 integrals
  iter     2 energy =  -76.8468207888 delta = 7.24699e-03
             424813290 integrals
  iter     3 energy =  -76.8545203233 delta = 5.87653e-04
             407041224 integrals
  iter     4 energy =  -76.8554285896 delta = 1.51833e-04
             402635840 integrals
  iter     5 energy =  -76.8555615368 delta = 6.91573e-05
             439600252 integrals
  iter     6 energy =  -76.8555645714 delta = 9.22839e-06
             413043715 integrals
  iter     7 energy =  -76.8555649874 delta = 4.59158e-06

  HOMO is     1 B3u =  -0.420768
  LUMO is     3 B1u =   0.104173

  total scf energy =  -76.8555649874

  Value of the MolecularEnergy:  -76.8555649874

  Function Parameters:
    value_accuracy    = 3.989692e-07 (1.000000e-06) (computed)
    gradient_accuracy = 0.000000e+00 (1.000000e-06)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H2
    molecule: (
      symmetry = d2h
      symmetry_frame = [
        [ -0.4082482904638630  0.7071067811865475  0.5773502691896257]
        [ -0.4082482904638630 -0.7071067811865475  0.5773502691896257]
        [  0.8164965809277260 -0.0000000000000000  0.5773502691896257]]
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.9526279442     0.9526279442     0.9526279442]
         2     C [    0.3348631561     0.3348631561     0.3348631561]
         3     C [   -0.3348631561    -0.3348631561    -0.3348631561]
         4     H [   -0.9526279442    -0.9526279442    -0.9526279442]
      }
    )
    Atomic Masses:
        1.00783   12.00000   12.00000    1.00783

    Bonds:
      STRE       s1     1.07000    1    2         H-C
      STRE       s2     1.16000    2    3         C-C
      STRE       s3     1.07000    3    4         C-H
    Bends:
      LINIP      b1     0.00000    1    2    3      H-C-C
      LINOP      b2     0.00000    1    2    3      H-C-C
      LINIP      b3     0.00000    2    3    4      C-C-H
      LINOP      b4     0.00000    2    3    4      C-C-H
    Torsions:
      STOR      st1    -0.00000    1    2    3    4   H-C-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 292
    nshell = 70
    nprim  = 100
    name = "cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    H    0.226835  0.771240  0.001074  0.000586  0.000262  0.000002
      2    C   -0.226835  2.992179  3.221254  0.006072  0.006525  0.000360  0.000444
      3    C   -0.226835  2.992179  3.221254  0.006072  0.006525  0.000360  0.000444
      4    H    0.226835  0.771240  0.001074  0.000586  0.000262  0.000002

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 7
    docc = [ 3 0 0 0 0 2 1 1 ]

  The following keywords in "symm2_c2h2nsscfccpv5zauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                             CPU    Wall
mpqc:                    2122.32 2353.40
  NAO:                      6.17    6.17
  calc:                  2111.22 2342.30
    vector:              2111.21 2342.30
      density:              0.05    0.05
      evals:                0.25    0.24
      extrap:               0.20    0.19
      fock:              2102.66 2333.75
        accum:              0.00    0.00
        ao_gmat:         2087.39 2318.47
          start thread:  2087.36 2090.49
          stop thread:      0.00  227.97
        init pmax:          0.01    0.02
        local data:         0.15    0.16
        setup:              6.80    6.79
        sum:                0.00    0.00
        symm:               7.56    7.56
  input:                    4.93    4.92
    vector:                 0.09    0.08
      density:              0.02    0.00
      evals:                0.01    0.01
      extrap:               0.02    0.01
      fock:                 0.03    0.05
        accum:              0.00    0.00
        ao_gmat:            0.01    0.01
          start thread:     0.01    0.01
          stop thread:      0.00    0.00
        init pmax:          0.00    0.00
        local data:         0.00    0.00
        setup:              0.02    0.02
        sum:                0.00    0.00
        symm:               0.00    0.02

  End Time: Sat Apr  6 15:02:50 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2nsscfccpv5zauto.qci0000644001335200001440000000203210250460754024342 0ustar  cljanssuserstest_basis:
cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
c2h2ns:
  H  0.952627944162883  0.952627944162883  0.952627944162883
  C  0.334863156129983  0.334863156129983  0.334863156129983
  C -0.334863156129983 -0.334863156129983 -0.334863156129983
  H -0.952627944162883 -0.952627944162883 -0.952627944162883

method:
scf
followed:

fzv:

fixed:

test_method:
scf
frequencies:
no
test_molecule_symmetry:
auto   d2h  c2v  cs   c2   ci   c1  
label:
symmetry test series 2
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
no
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  H  0.952627944162883  0.952627944162883  0.952627944162883
  C  0.334863156129983  0.334863156129983  0.334863156129983
  C -0.334863156129983 -0.334863156129983 -0.334863156129983
  H -0.952627944162883 -0.952627944162883 -0.952627944162883

test_molecule:
c2h2ns c2h2 c2h2 c2h2 c2h2 c2h2 c2h2
grid:
default
test_molecule_gradient:
no     yes  yes  yes  yes  yes  yes
basis:
cc-pV5Z
checkpoint:
no
restart:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2nsscfccpvdzauto.in0000644001335200001440000000305510250460754024261 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 2
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     H     [     0.952627944163     0.952627944163     0.952627944163 ]
     C     [     0.334863156130     0.334863156130     0.334863156130 ]
     C     [    -0.334863156130    -0.334863156130    -0.334863156130 ]
     H     [    -0.952627944163    -0.952627944163    -0.952627944163 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2nsscfccpvdzauto.out0000644001335200001440000001740310250460754024464 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 15:02:50 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Molecule: setting point group to d2h

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/cc-pvdz.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     1     0     4     1     1
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      docc = [ 3 0 0 0 0 2 1 1 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      nuclear repulsion energy =   25.3653876497

                      2503 integrals
      iter     1 energy =  -75.7984057530 delta = 4.66360e-01
                      2552 integrals
      iter     2 energy =  -75.8545168491 delta = 5.32176e-02
                      2501 integrals
      iter     3 energy =  -75.8559619467 delta = 1.03700e-02
                      2557 integrals
      iter     4 energy =  -75.8559903565 delta = 1.63522e-03
                      2558 integrals
      iter     5 energy =  -75.8559904608 delta = 9.35105e-05
                      2559 integrals
      iter     6 energy =  -75.8559904689 delta = 4.30256e-06

      HOMO is     1 B3u =  -0.366169
      LUMO is     1 B2g =   0.414674

      total scf energy =  -75.8559904689

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(SO):            10     1     4     4     1    10     4     4
        Maximum orthogonalization residual = 3.85264
        Minimum orthogonalization residual = 0.000692297
        The number of electrons in the projected density = 13.9781

  docc = [ 3 0 0 0 0 2 1 1 ]
  nbasis = 38

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = symm2_c2h2nsscfccpvdzauto
    restart_file  = symm2_c2h2nsscfccpvdzauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 357952 bytes
  integral cache = 31630192 bytes
  nuclear repulsion energy =   25.3653876497

                152829 integrals
  iter     1 energy =  -76.7049989729 delta = 1.27209e-01
                156579 integrals
  iter     2 energy =  -76.8158220636 delta = 2.08061e-02
                154803 integrals
  iter     3 energy =  -76.8226597545 delta = 4.65450e-03
                156988 integrals
  iter     4 energy =  -76.8234178735 delta = 1.86069e-03
                154398 integrals
  iter     5 energy =  -76.8234871757 delta = 4.70697e-04
                157159 integrals
  iter     6 energy =  -76.8234920252 delta = 1.74989e-04
                153659 integrals
  iter     7 energy =  -76.8234920742 delta = 2.05651e-05

  HOMO is     1 B2u =  -0.416340
  LUMO is     3 B1u =   0.193597

  total scf energy =  -76.8234920742

  Value of the MolecularEnergy:  -76.8234920742

  Function Parameters:
    value_accuracy    = 6.904856e-07 (1.000000e-06) (computed)
    gradient_accuracy = 0.000000e+00 (1.000000e-06)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H2
    molecule: (
      symmetry = d2h
      symmetry_frame = [
        [ -0.4082482904638630  0.7071067811865475  0.5773502691896257]
        [ -0.4082482904638630 -0.7071067811865475  0.5773502691896257]
        [  0.8164965809277260 -0.0000000000000000  0.5773502691896257]]
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.9526279442     0.9526279442     0.9526279442]
         2     C [    0.3348631561     0.3348631561     0.3348631561]
         3     C [   -0.3348631561    -0.3348631561    -0.3348631561]
         4     H [   -0.9526279442    -0.9526279442    -0.9526279442]
      }
    )
    Atomic Masses:
        1.00783   12.00000   12.00000    1.00783

    Bonds:
      STRE       s1     1.07000    1    2         H-C
      STRE       s2     1.16000    2    3         C-C
      STRE       s3     1.07000    3    4         C-H
    Bends:
      LINIP      b1     0.00000    1    2    3      H-C-C
      LINOP      b2     0.00000    1    2    3      H-C-C
      LINIP      b3     0.00000    2    3    4      C-C-H
      LINOP      b4     0.00000    2    3    4      C-C-H
    Torsions:
      STOR      st1    -0.00000    1    2    3    4   H-C-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 38
    nshell = 16
    nprim  = 38
    name = "cc-pVDZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    H    0.232037  0.765973  0.001991
      2    C   -0.232037  2.999005  3.226092  0.006940
      3    C   -0.232037  2.999005  3.226092  0.006940
      4    H    0.232037  0.765973  0.001991

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 7
    docc = [ 3 0 0 0 0 2 1 1 ]

  The following keywords in "symm2_c2h2nsscfccpvdzauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                          CPU Wall
mpqc:                    0.98 1.07
  NAO:                   0.06 0.06
  calc:                  0.63 0.71
    vector:              0.62 0.70
      density:           0.00 0.00
      evals:             0.02 0.01
      extrap:            0.02 0.02
      fock:              0.49 0.58
        accum:           0.00 0.00
        ao_gmat:         0.34 0.42
          start thread:  0.34 0.34
          stop thread:   0.00 0.07
        init pmax:       0.00 0.00
        local data:      0.00 0.00
        setup:           0.07 0.07
        sum:             0.00 0.00
        symm:            0.08 0.08
  input:                 0.29 0.30
    vector:              0.08 0.08
      density:           0.00 0.00
      evals:             0.00 0.01
      extrap:            0.01 0.01
      fock:              0.06 0.05
        accum:           0.00 0.00
        ao_gmat:         0.01 0.01
          start thread:  0.01 0.01
          stop thread:   0.00 0.00
        init pmax:       0.00 0.00
        local data:      0.00 0.00
        setup:           0.00 0.02
        sum:             0.00 0.00
        symm:            0.05 0.02

  End Time: Sat Apr  6 15:02:51 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2nsscfccpvdzauto.qci0000644001335200001440000000203210250460754024421 0ustar  cljanssuserstest_basis:
cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
c2h2ns:
  H  0.952627944162883  0.952627944162883  0.952627944162883
  C  0.334863156129983  0.334863156129983  0.334863156129983
  C -0.334863156129983 -0.334863156129983 -0.334863156129983
  H -0.952627944162883 -0.952627944162883 -0.952627944162883

method:
scf
followed:

fzv:

fixed:

test_method:
scf
frequencies:
no
test_molecule_symmetry:
auto   d2h  c2v  cs   c2   ci   c1  
label:
symmetry test series 2
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
no
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  H  0.952627944162883  0.952627944162883  0.952627944162883
  C  0.334863156129983  0.334863156129983  0.334863156129983
  C -0.334863156129983 -0.334863156129983 -0.334863156129983
  H -0.952627944162883 -0.952627944162883 -0.952627944162883

test_molecule:
c2h2ns c2h2 c2h2 c2h2 c2h2 c2h2 c2h2
grid:
default
test_molecule_gradient:
no     yes  yes  yes  yes  yes  yes
basis:
cc-pVDZ
checkpoint:
no
restart:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2nsscfccpvqzauto.in0000644001335200001440000000305510250460754024276 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 2
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     H     [     0.952627944163     0.952627944163     0.952627944163 ]
     C     [     0.334863156130     0.334863156130     0.334863156130 ]
     C     [    -0.334863156130    -0.334863156130    -0.334863156130 ]
     H     [    -0.952627944163    -0.952627944163    -0.952627944163 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVQZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2nsscfccpvqzauto.out0000644001335200001440000001775610250460754024514 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 15:02:51 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Molecule: setting point group to d2h

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/cc-pvqz.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     1     0     4     1     1
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      docc = [ 3 0 0 0 0 2 1 1 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      nuclear repulsion energy =   25.3653876497

                      2503 integrals
      iter     1 energy =  -75.7984057530 delta = 4.66360e-01
                      2552 integrals
      iter     2 energy =  -75.8545168491 delta = 5.32176e-02
                      2501 integrals
      iter     3 energy =  -75.8559619467 delta = 1.03700e-02
                      2557 integrals
      iter     4 energy =  -75.8559903565 delta = 1.63522e-03
                      2558 integrals
      iter     5 energy =  -75.8559904608 delta = 9.35105e-05
                      2559 integrals
      iter     6 energy =  -75.8559904689 delta = 4.30256e-06

      HOMO is     1 B3u =  -0.366169
      LUMO is     1 B2g =   0.414674

      total scf energy =  -75.8559904689

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(SO):            35    10    20    20    10    35    20    20
        Maximum orthogonalization residual = 6.44946
        Minimum orthogonalization residual = 1.27938e-05
        The number of electrons in the projected density = 13.9964

  docc = [ 3 0 0 0 0 2 1 1 ]
  nbasis = 170

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = symm2_c2h2nsscfccpvqzauto
    restart_file  = symm2_c2h2nsscfccpvqzauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 7338848 bytes
  integral cache = 24428592 bytes
  nuclear repulsion energy =   25.3653876497

              49910481 integrals
  iter     1 energy =  -76.6772200283 delta = 2.68540e-02
              50920230 integrals
  iter     2 energy =  -76.8458170926 delta = 1.24676e-02
              51968400 integrals
  iter     3 energy =  -76.8534127424 delta = 1.18510e-03
              50388432 integrals
  iter     4 energy =  -76.8543319543 delta = 3.61475e-04
              49880381 integrals
  iter     5 energy =  -76.8544465203 delta = 1.51089e-04
              53315853 integrals
  iter     6 energy =  -76.8544493458 delta = 2.21340e-05
              50630806 integrals
  iter     7 energy =  -76.8544496807 delta = 8.72243e-06

  HOMO is     1 B2u =  -0.420424
  LUMO is     3 B1u =   0.131410

  total scf energy =  -76.8544496807

  Value of the MolecularEnergy:  -76.8544496807

  Function Parameters:
    value_accuracy    = 6.247545e-07 (1.000000e-06) (computed)
    gradient_accuracy = 0.000000e+00 (1.000000e-06)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H2
    molecule: (
      symmetry = d2h
      symmetry_frame = [
        [ -0.4082482904638630  0.7071067811865475  0.5773502691896257]
        [ -0.4082482904638630 -0.7071067811865475  0.5773502691896257]
        [  0.8164965809277260 -0.0000000000000000  0.5773502691896257]]
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.9526279442     0.9526279442     0.9526279442]
         2     C [    0.3348631561     0.3348631561     0.3348631561]
         3     C [   -0.3348631561    -0.3348631561    -0.3348631561]
         4     H [   -0.9526279442    -0.9526279442    -0.9526279442]
      }
    )
    Atomic Masses:
        1.00783   12.00000   12.00000    1.00783

    Bonds:
      STRE       s1     1.07000    1    2         H-C
      STRE       s2     1.16000    2    3         C-C
      STRE       s3     1.07000    3    4         C-H
    Bends:
      LINIP      b1     0.00000    1    2    3      H-C-C
      LINOP      b2     0.00000    1    2    3      H-C-C
      LINIP      b3     0.00000    2    3    4      C-C-H
      LINOP      b4     0.00000    2    3    4      C-C-H
    Torsions:
      STOR      st1    -0.00000    1    2    3    4   H-C-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 170
    nshell = 48
    nprim  = 72
    name = "cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    H    0.230644  0.767879  0.001283  0.000165  0.000029
      2    C   -0.230644  2.991108  3.227912  0.006697  0.004752  0.000175
      3    C   -0.230644  2.991108  3.227912  0.006697  0.004752  0.000175
      4    H    0.230644  0.767879  0.001283  0.000165  0.000029

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 7
    docc = [ 3 0 0 0 0 2 1 1 ]

  The following keywords in "symm2_c2h2nsscfccpvqzauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                            CPU   Wall
mpqc:                    178.20 178.41
  NAO:                     1.25   1.25
  calc:                  175.82 176.02
    vector:              175.81 176.02
      density:             0.00   0.02
      evals:               0.08   0.07
      extrap:              0.05   0.06
      fock:              174.51 174.71
        accum:             0.00   0.00
        ao_gmat:         171.60 171.80
          start thread:  171.58 171.79
          stop thread:     0.00   0.00
        init pmax:         0.00   0.01
        local data:        0.05   0.05
        setup:             1.28   1.28
        sum:               0.00   0.00
        symm:              1.44   1.44
  input:                   1.13   1.13
    vector:                0.08   0.08
      density:             0.00   0.00
      evals:               0.00   0.01
      extrap:              0.00   0.01
      fock:                0.07   0.05
        accum:             0.00   0.00
        ao_gmat:           0.02   0.01
          start thread:    0.02   0.01
          stop thread:     0.00   0.00
        init pmax:         0.00   0.00
        local data:        0.00   0.00
        setup:             0.00   0.02
        sum:               0.00   0.00
        symm:              0.05   0.02

  End Time: Sat Apr  6 15:05:49 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2nsscfccpvqzauto.qci0000644001335200001440000000203210250460754024436 0ustar  cljanssuserstest_basis:
cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
c2h2ns:
  H  0.952627944162883  0.952627944162883  0.952627944162883
  C  0.334863156129983  0.334863156129983  0.334863156129983
  C -0.334863156129983 -0.334863156129983 -0.334863156129983
  H -0.952627944162883 -0.952627944162883 -0.952627944162883

method:
scf
followed:

fzv:

fixed:

test_method:
scf
frequencies:
no
test_molecule_symmetry:
auto   d2h  c2v  cs   c2   ci   c1  
label:
symmetry test series 2
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
no
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  H  0.952627944162883  0.952627944162883  0.952627944162883
  C  0.334863156129983  0.334863156129983  0.334863156129983
  C -0.334863156129983 -0.334863156129983 -0.334863156129983
  H -0.952627944162883 -0.952627944162883 -0.952627944162883

test_molecule:
c2h2ns c2h2 c2h2 c2h2 c2h2 c2h2 c2h2
grid:
default
test_molecule_gradient:
no     yes  yes  yes  yes  yes  yes
basis:
cc-pVQZ
checkpoint:
no
restart:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2nsscfccpvtzauto.in0000644001335200001440000000305510250460754024301 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 2
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     H     [     0.952627944163     0.952627944163     0.952627944163 ]
     C     [     0.334863156130     0.334863156130     0.334863156130 ]
     C     [    -0.334863156130    -0.334863156130    -0.334863156130 ]
     H     [    -0.952627944163    -0.952627944163    -0.952627944163 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVTZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2nsscfccpvtzauto.out0000644001335200001440000001757010250460754024511 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 15:05:49 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Molecule: setting point group to d2h

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/cc-pvtz.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     1     0     4     1     1
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      docc = [ 3 0 0 0 0 2 1 1 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      nuclear repulsion energy =   25.3653876497

                      2503 integrals
      iter     1 energy =  -75.7984057530 delta = 4.66360e-01
                      2552 integrals
      iter     2 energy =  -75.8545168491 delta = 5.32176e-02
                      2501 integrals
      iter     3 energy =  -75.8559619467 delta = 1.03700e-02
                      2557 integrals
      iter     4 energy =  -75.8559903565 delta = 1.63522e-03
                      2558 integrals
      iter     5 energy =  -75.8559904608 delta = 9.35105e-05
                      2559 integrals
      iter     6 energy =  -75.8559904689 delta = 4.30256e-06

      HOMO is     1 B3u =  -0.366169
      LUMO is     1 B2g =   0.414674

      total scf energy =  -75.8559904689

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(SO):            20     4    10    10     4    20    10    10
        Maximum orthogonalization residual = 5.23373
        Minimum orthogonalization residual = 0.000106527
        The number of electrons in the projected density = 13.9921

  docc = [ 3 0 0 0 0 2 1 1 ]
  nbasis = 88

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = symm2_c2h2nsscfccpvtzauto
    restart_file  = symm2_c2h2nsscfccpvtzauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-06

  integral intermediate storage = 1679842 bytes
  integral cache = 30257502 bytes
  nuclear repulsion energy =   25.3653876497

               3915018 integrals
  iter     1 energy =  -76.7053261943 delta = 4.94277e-02
               3975442 integrals
  iter     2 energy =  -76.8408139294 delta = 1.25238e-02
               3956212 integrals
  iter     3 energy =  -76.8484057536 delta = 2.12567e-03
               4017104 integrals
  iter     4 energy =  -76.8491718746 delta = 5.90926e-04
               3962939 integrals
  iter     5 energy =  -76.8492465177 delta = 2.16176e-04
               4069780 integrals
  iter     6 energy =  -76.8492494562 delta = 5.72504e-05
               4112400 integrals
  iter     7 energy =  -76.8492494645 delta = 1.61303e-06

  HOMO is     1 B3u =  -0.419553
  LUMO is     3 B1u =   0.152610

  total scf energy =  -76.8492494645

  Value of the MolecularEnergy:  -76.8492494645

  Function Parameters:
    value_accuracy    = 8.974448e-07 (1.000000e-06) (computed)
    gradient_accuracy = 0.000000e+00 (1.000000e-06)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H2
    molecule: (
      symmetry = d2h
      symmetry_frame = [
        [ -0.4082482904638630  0.7071067811865475  0.5773502691896257]
        [ -0.4082482904638630 -0.7071067811865475  0.5773502691896257]
        [  0.8164965809277260 -0.0000000000000000  0.5773502691896257]]
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.9526279442     0.9526279442     0.9526279442]
         2     C [    0.3348631561     0.3348631561     0.3348631561]
         3     C [   -0.3348631561    -0.3348631561    -0.3348631561]
         4     H [   -0.9526279442    -0.9526279442    -0.9526279442]
      }
    )
    Atomic Masses:
        1.00783   12.00000   12.00000    1.00783

    Bonds:
      STRE       s1     1.07000    1    2         H-C
      STRE       s2     1.16000    2    3         C-C
      STRE       s3     1.07000    3    4         C-H
    Bends:
      LINIP      b1     0.00000    1    2    3      H-C-C
      LINOP      b2     0.00000    1    2    3      H-C-C
      LINIP      b3     0.00000    2    3    4      C-C-H
      LINOP      b4     0.00000    2    3    4      C-C-H
    Torsions:
      STOR      st1    -0.00000    1    2    3    4   H-C-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 88
    nshell = 30
    nprim  = 52
    name = "cc-pVTZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    H    0.226067  0.773413  0.000422  0.000099
      2    C   -0.226067  2.995344  3.220135  0.005857  0.004731
      3    C   -0.226067  2.995344  3.220135  0.005857  0.004731
      4    H    0.226067  0.773413  0.000422  0.000099

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0
    ndocc = 7
    docc = [ 3 0 0 0 0 2 1 1 ]

  The following keywords in "symm2_c2h2nsscfccpvtzauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                           CPU  Wall
mpqc:                    10.45 10.69
  NAO:                    0.26  0.26
  calc:                   9.75  9.98
    vector:               9.75  9.98
      density:            0.00  0.01
      evals:              0.01  0.02
      extrap:             0.01  0.02
      fock:               9.50  9.70
        accum:            0.00  0.00
        ao_gmat:          8.84  9.07
          start thread:   8.84  9.06
          stop thread:    0.00  0.01
        init pmax:        0.00  0.00
        local data:       0.01  0.01
        setup:            0.26  0.27
        sum:              0.00  0.00
        symm:             0.32  0.32
  input:                  0.44  0.45
    vector:               0.08  0.08
      density:            0.01  0.00
      evals:              0.01  0.01
      extrap:             0.01  0.01
      fock:               0.04  0.05
        accum:            0.00  0.00
        ao_gmat:          0.01  0.01
          start thread:   0.01  0.01
          stop thread:    0.00  0.00
        init pmax:        0.00  0.00
        local data:       0.00  0.00
        setup:            0.03  0.02
        sum:              0.00  0.00
        symm:             0.00  0.02

  End Time: Sat Apr  6 15:06:00 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2nsscfccpvtzauto.qci0000644001335200001440000000203210250460754024441 0ustar  cljanssuserstest_basis:
cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
c2h2ns:
  H  0.952627944162883  0.952627944162883  0.952627944162883
  C  0.334863156129983  0.334863156129983  0.334863156129983
  C -0.334863156129983 -0.334863156129983 -0.334863156129983
  H -0.952627944162883 -0.952627944162883 -0.952627944162883

method:
scf
followed:

fzv:

fixed:

test_method:
scf
frequencies:
no
test_molecule_symmetry:
auto   d2h  c2v  cs   c2   ci   c1  
label:
symmetry test series 2
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
no
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  H  0.952627944162883  0.952627944162883  0.952627944162883
  C  0.334863156129983  0.334863156129983  0.334863156129983
  C -0.334863156129983 -0.334863156129983 -0.334863156129983
  H -0.952627944162883 -0.952627944162883 -0.952627944162883

test_molecule:
c2h2ns c2h2 c2h2 c2h2 c2h2 c2h2 c2h2
grid:
default
test_molecule_gradient:
no     yes  yes  yes  yes  yes  yes
basis:
cc-pVTZ
checkpoint:
no
restart:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpv5zc1.in0000644001335200001440000000305410250460754023173 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 2
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
     C     [     0.000000000000     0.000000000000     0.580000000000 ]
     C     [     0.000000000000     0.000000000000    -0.580000000000 ]
     H     [     0.000000000000     0.000000000000    -1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pV5Z"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpv5zc1.out0000644001335200001440000002200510250460754023371 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 15:06:00 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/cc-pv5z.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 7 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  docc = [ 7 ]
  nbasis = 292

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = symm2_c2h2scfccpv5zc1
    restart_file  = symm2_c2h2scfccpv5zc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 26985002 bytes
  integral cache = 4330550 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):            12
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      nuclear repulsion energy =   25.3653876497

                      4411 integrals
      iter     1 energy =  -75.7984057530 delta = 4.47931e-01
                      4491 integrals
      iter     2 energy =  -75.8545168491 delta = 5.31831e-02
                      4407 integrals
      iter     3 energy =  -75.8559621390 delta = 1.02579e-02
                      4501 integrals
      iter     4 energy =  -75.8559903503 delta = 1.56451e-03
                      4502 integrals
      iter     5 energy =  -75.8559904608 delta = 9.04929e-05
                      4503 integrals
      iter     6 energy =  -75.8559904689 delta = 3.78682e-06

      HOMO is     7   A =  -0.366169
      LUMO is     8   A =   0.414674

      total scf energy =  -75.8559904689

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(SO):           292
        Maximum orthogonalization residual = 7.6408
        Minimum orthogonalization residual = 6.19719e-06
        The number of electrons in the projected density = 13.9973

  nuclear repulsion energy =   25.3653876497

             844798808 integrals
  iter     1 energy =  -76.6713545817 delta = 1.39550e-02
             847100070 integrals
  iter     2 energy =  -76.8468207887 delta = 7.09357e-03
             868288591 integrals
  iter     3 energy =  -76.8545207117 delta = 5.67433e-04
             843295711 integrals
  iter     4 energy =  -76.8554285186 delta = 1.46780e-04
             836260294 integrals
  iter     5 energy =  -76.8555617300 delta = 6.78481e-05
             889273866 integrals
  iter     6 energy =  -76.8555645732 delta = 8.73902e-06
             850643243 integrals
  iter     7 energy =  -76.8555649874 delta = 4.54112e-06
             898346485 integrals
  iter     8 energy =  -76.8555649900 delta = 3.86123e-07
             845775056 integrals
  iter     9 energy =  -76.8555649902 delta = 1.17939e-07
             906242931 integrals
  iter    10 energy =  -76.8555649902 delta = 1.45819e-08

  HOMO is     7   A =  -0.420763
  LUMO is     8   A =   0.104172

  total scf energy =  -76.8555649902

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H  -0.0000000000  -0.0000000000   0.0131072036
       2   C   0.0000000000   0.0000000000  -0.0622734481
       3   C  -0.0000000000   0.0000000000   0.0622734481
       4   H  -0.0000000000  -0.0000000000  -0.0131072036

  Value of the MolecularEnergy:  -76.8555649902


  Gradient of the MolecularEnergy:
      1   -0.0478729885
      2   -0.0216585813

  Function Parameters:
    value_accuracy    = 3.066444e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.066444e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H2
    molecule: (
      symmetry = c1
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     1.6500000000]
         2     C [    0.0000000000     0.0000000000     0.5800000000]
         3     C [    0.0000000000     0.0000000000    -0.5800000000]
         4     H [    0.0000000000     0.0000000000    -1.6500000000]
      }
    )
    Atomic Masses:
        1.00783   12.00000   12.00000    1.00783

    Bonds:
      STRE       s1     1.07000    1    2         H-C
      STRE       s2     1.16000    2    3         C-C
      STRE       s3     1.07000    3    4         C-H
    Bends:
      LINIP      b1     0.00000    1    2    3      H-C-C
      LINOP      b2     0.00000    1    2    3      H-C-C
      LINIP      b3     0.00000    2    3    4      C-C-H
      LINOP      b4     0.00000    2    3    4      C-C-H
    Torsions:
      STOR      st1    -0.00000    1    2    3    4   H-C-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 292
    nshell = 70
    nprim  = 100
    name = "cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    H    0.226845  0.771231  0.001074  0.000586  0.000262  0.000002
      2    C   -0.226845  2.992184  3.221260  0.006072  0.006525  0.000360  0.000444
      3    C   -0.226845  2.992184  3.221260  0.006072  0.006525  0.000360  0.000444
      4    H    0.226845  0.771231  0.001074  0.000586  0.000262  0.000002

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 7 ]

  The following keywords in "symm2_c2h2scfccpv5zc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU     Wall
mpqc:                         9971.21 10139.55
  NAO:                           3.78     3.78
  calc:                       9967.24 10135.58
    compute gradient:         3568.85  3727.13
      nuc rep:                   0.00     0.00
      one electron gradient:    14.20    14.19
      overlap gradient:          2.90     2.90
      two electron gradient:  3551.75  3710.03
        contribution:         3461.14  3619.40
          start thread:       3461.10  3468.50
          stop thread:           0.00   150.85
        setup:                  90.61    90.63
    vector:                   6398.39  6408.45
      density:                   1.82     1.82
      evals:                    17.76    17.77
      extrap:                    7.88     7.86
      fock:                   6357.52  6367.60
        accum:                   0.00     0.00
        ao_gmat:              6356.95  6367.04
          start thread:       6356.95  6367.01
          stop thread:           0.00     0.00
        init pmax:               0.05     0.03
        local data:              0.21     0.23
        setup:                   0.06     0.05
        sum:                     0.00     0.00
        symm:                    0.20     0.18
      vector:                    0.05     0.05
        density:                 0.00     0.00
        evals:                   0.00     0.00
        extrap:                  0.00     0.00
        fock:                    0.03     0.02
          accum:                 0.00     0.00
          ao_gmat:               0.03     0.02
            start thread:        0.03     0.02
            stop thread:         0.00     0.00
          init pmax:             0.00     0.00
          local data:            0.00     0.00
          setup:                 0.00     0.00
          sum:                   0.00     0.00
          symm:                  0.00     0.00
  input:                         0.19     0.18

  End Time: Sat Apr  6 17:55:00 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpv5zc1.qci0000644001335200001440000000157110250460754023343 0ustar  cljanssuserstest_basis:
cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
c2h2ns:
  H  0.952627944162883  0.952627944162883  0.952627944162883
  C  0.334863156129983  0.334863156129983  0.334863156129983
  C -0.334863156129983 -0.334863156129983 -0.334863156129983
  H -0.952627944162883 -0.952627944162883 -0.952627944162883

method:
scf
followed:

fzv:

fixed:

test_method:
scf
frequencies:
no
test_molecule_symmetry:
auto   d2h  c2v  cs   c2   ci   c1  
label:
symmetry test series 2
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

test_molecule:
c2h2ns c2h2 c2h2 c2h2 c2h2 c2h2 c2h2
grid:
default
test_molecule_gradient:
no     yes  yes  yes  yes  yes  yes
basis:
cc-pV5Z
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpv5zc2.in0000644001335200001440000000305410250460754023174 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 2
% molecule specification
molecule: (
  symmetry = C2
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
     C     [     0.000000000000     0.000000000000     0.580000000000 ]
     C     [     0.000000000000     0.000000000000    -0.580000000000 ]
     H     [     0.000000000000     0.000000000000    -1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pV5Z"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpv5zc2.out0000644001335200001440000002202710250460754023376 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 17:55:00 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/cc-pv5z.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             8     4
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      docc = [ 5 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      nuclear repulsion energy =   25.3653876497

                      4411 integrals
      iter     1 energy =  -75.7984057530 delta = 4.47931e-01
                      4491 integrals
      iter     2 energy =  -75.8545168491 delta = 5.31831e-02
                      4407 integrals
      iter     3 energy =  -75.8559621390 delta = 1.02579e-02
                      4501 integrals
      iter     4 energy =  -75.8559903503 delta = 1.56451e-03
                      4502 integrals
      iter     5 energy =  -75.8559904608 delta = 9.04929e-05
                      4503 integrals
      iter     6 energy =  -75.8559904689 delta = 3.78682e-06

      HOMO is     2   B =  -0.366169
      LUMO is     3   B =   0.414674

      total scf energy =  -75.8559904689

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(SO):           152   140
        Maximum orthogonalization residual = 7.6408
        Minimum orthogonalization residual = 6.19719e-06
        The number of electrons in the projected density = 13.9973

  docc = [ 5 2 ]
  nbasis = 292

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = symm2_c2h2scfccpv5zc2
    restart_file  = symm2_c2h2scfccpv5zc2.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 26985002 bytes
  integral cache = 4330550 bytes
  nuclear repulsion energy =   25.3653876497

             844798808 integrals
  iter     1 energy =  -76.6713545817 delta = 1.39548e-02
             847100070 integrals
  iter     2 energy =  -76.8468207887 delta = 7.09327e-03
             868288591 integrals
  iter     3 energy =  -76.8545207203 delta = 5.67427e-04
             843295711 integrals
  iter     4 energy =  -76.8554285178 delta = 1.46775e-04
             836260294 integrals
  iter     5 energy =  -76.8555617302 delta = 6.78478e-05
             889273866 integrals
  iter     6 energy =  -76.8555645732 delta = 8.73859e-06
             850643243 integrals
  iter     7 energy =  -76.8555649874 delta = 4.54110e-06
             898346485 integrals
  iter     8 energy =  -76.8555649900 delta = 3.86120e-07
             845775056 integrals
  iter     9 energy =  -76.8555649902 delta = 1.17934e-07
             906242931 integrals
  iter    10 energy =  -76.8555649902 delta = 1.45848e-08

  HOMO is     2   B =  -0.420763
  LUMO is     6   A =   0.104172

  total scf energy =  -76.8555649902

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0131072036
       2   C   0.0000000000   0.0000000000  -0.0622734480
       3   C   0.0000000000   0.0000000000   0.0622734480
       4   H   0.0000000000   0.0000000000  -0.0131072036

  Value of the MolecularEnergy:  -76.8555649902


  Gradient of the MolecularEnergy:
      1   -0.0478729884
      2   -0.0216585812

  Function Parameters:
    value_accuracy    = 3.060433e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.060433e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H2
    molecule: (
      symmetry = c2
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     1.6500000000]
         2     C [    0.0000000000     0.0000000000     0.5800000000]
         3     C [    0.0000000000     0.0000000000    -0.5800000000]
         4     H [    0.0000000000     0.0000000000    -1.6500000000]
      }
    )
    Atomic Masses:
        1.00783   12.00000   12.00000    1.00783

    Bonds:
      STRE       s1     1.07000    1    2         H-C
      STRE       s2     1.16000    2    3         C-C
      STRE       s3     1.07000    3    4         C-H
    Bends:
      LINIP      b1     0.00000    1    2    3      H-C-C
      LINOP      b2     0.00000    1    2    3      H-C-C
      LINIP      b3     0.00000    2    3    4      C-C-H
      LINOP      b4     0.00000    2    3    4      C-C-H
    Torsions:
      STOR      st1    -0.00000    1    2    3    4   H-C-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 292
    nshell = 70
    nprim  = 100
    name = "cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    H    0.226845  0.771231  0.001074  0.000586  0.000262  0.000002
      2    C   -0.226845  2.992184  3.221260  0.006072  0.006525  0.000360  0.000444
      3    C   -0.226845  2.992184  3.221260  0.006072  0.006525  0.000360  0.000444
      4    H    0.226845  0.771231  0.001074  0.000586  0.000262  0.000002

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 2 ]

  The following keywords in "symm2_c2h2scfccpv5zc2.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU     Wall
mpqc:                         9964.41 10111.50
  NAO:                           4.69     4.69
  calc:                       9955.89 10102.96
    compute gradient:         3595.94  3732.93
      nuc rep:                   0.00     0.00
      one electron gradient:    14.47    14.49
      overlap gradient:          2.66     2.66
      two electron gradient:  3578.80  3715.78
        contribution:         3487.76  3624.74
          start thread:       3487.72  3493.42
          stop thread:           0.00   131.28
        setup:                  91.04    91.04
    vector:                   6359.95  6370.02
      density:                   0.52     0.50
      evals:                     2.90     2.92
      extrap:                    2.07     2.06
      fock:                   6346.32  6356.40
        accum:                   0.00     0.00
        ao_gmat:              6339.29  6349.36
          start thread:       6339.27  6349.34
          stop thread:           0.00     0.00
        init pmax:               0.03     0.03
        local data:              0.21     0.23
        setup:                   2.71     2.70
        sum:                     0.00     0.00
        symm:                    3.53     3.52
  input:                         3.83     3.84
    vector:                      0.05     0.06
      density:                   0.00     0.00
      evals:                     0.00     0.00
      extrap:                    0.00     0.00
      fock:                      0.04     0.04
        accum:                   0.00     0.00
        ao_gmat:                 0.02     0.02
          start thread:          0.02     0.02
          stop thread:           0.00     0.00
        init pmax:               0.00     0.00
        local data:              0.00     0.00
        setup:                   0.01     0.01
        sum:                     0.00     0.00
        symm:                    0.01     0.01

  End Time: Sat Apr  6 20:43:31 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpv5zc2.qci0000644001335200001440000000157110250460754023344 0ustar  cljanssuserstest_basis:
cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
c2h2ns:
  H  0.952627944162883  0.952627944162883  0.952627944162883
  C  0.334863156129983  0.334863156129983  0.334863156129983
  C -0.334863156129983 -0.334863156129983 -0.334863156129983
  H -0.952627944162883 -0.952627944162883 -0.952627944162883

method:
scf
followed:

fzv:

fixed:

test_method:
scf
frequencies:
no
test_molecule_symmetry:
auto   d2h  c2v  cs   c2   ci   c1  
label:
symmetry test series 2
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

test_molecule:
c2h2ns c2h2 c2h2 c2h2 c2h2 c2h2 c2h2
grid:
default
test_molecule_gradient:
no     yes  yes  yes  yes  yes  yes
basis:
cc-pV5Z
checkpoint:
no
restart:
no
symmetry:
c2
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpv5zc2v.in0000644001335200001440000000305510250460754023363 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
     C     [     0.000000000000     0.000000000000     0.580000000000 ]
     C     [     0.000000000000     0.000000000000    -0.580000000000 ]
     H     [     0.000000000000     0.000000000000    -1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pV5Z"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpv5zc2v.out0000644001335200001440000002207710250460754023571 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 20:43:31 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/cc-pv5z.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             8     0     2     2
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      docc = [ 5 0 1 1 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      nuclear repulsion energy =   25.3653876497

                      4411 integrals
      iter     1 energy =  -75.7984057530 delta = 4.47931e-01
                      4491 integrals
      iter     2 energy =  -75.8545168491 delta = 5.31831e-02
                      4407 integrals
      iter     3 energy =  -75.8559621390 delta = 1.02579e-02
                      4501 integrals
      iter     4 energy =  -75.8559903503 delta = 1.56451e-03
                      4502 integrals
      iter     5 energy =  -75.8559904608 delta = 9.04929e-05
                      4503 integrals
      iter     6 energy =  -75.8559904689 delta = 3.78682e-06

      HOMO is     1  B1 =  -0.366169
      LUMO is     2  B2 =   0.414674

      total scf energy =  -75.8559904689

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(SO):           112    40    70    70
        Maximum orthogonalization residual = 7.6408
        Minimum orthogonalization residual = 6.19719e-06
        The number of electrons in the projected density = 13.9973

  docc = [ 5 0 1 1 ]
  nbasis = 292

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = symm2_c2h2scfccpv5zc2v
    restart_file  = symm2_c2h2scfccpv5zc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 26985002 bytes
  integral cache = 4330550 bytes
  nuclear repulsion energy =   25.3653876497

             844798808 integrals
  iter     1 energy =  -76.6713545817 delta = 1.39548e-02
             847100070 integrals
  iter     2 energy =  -76.8468207887 delta = 7.09327e-03
             868288591 integrals
  iter     3 energy =  -76.8545207203 delta = 5.67427e-04
             843295711 integrals
  iter     4 energy =  -76.8554285178 delta = 1.46775e-04
             836260294 integrals
  iter     5 energy =  -76.8555617302 delta = 6.78478e-05
             889273866 integrals
  iter     6 energy =  -76.8555645732 delta = 8.73859e-06
             850643243 integrals
  iter     7 energy =  -76.8555649874 delta = 4.54110e-06
             898346485 integrals
  iter     8 energy =  -76.8555649900 delta = 3.86121e-07
             845775056 integrals
  iter     9 energy =  -76.8555649902 delta = 1.17935e-07
             906242931 integrals
  iter    10 energy =  -76.8555649902 delta = 1.45850e-08

  HOMO is     1  B2 =  -0.420763
  LUMO is     6  A1 =   0.104172

  total scf energy =  -76.8555649902

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0131072036
       2   C   0.0000000000   0.0000000000  -0.0622734480
       3   C   0.0000000000   0.0000000000   0.0622734480
       4   H   0.0000000000   0.0000000000  -0.0131072036

  Value of the MolecularEnergy:  -76.8555649902


  Gradient of the MolecularEnergy:
      1   -0.0478729884
      2   -0.0216585812

  Function Parameters:
    value_accuracy    = 3.061992e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.061992e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     1.6500000000]
         2     C [    0.0000000000     0.0000000000     0.5800000000]
         3     C [    0.0000000000     0.0000000000    -0.5800000000]
         4     H [    0.0000000000     0.0000000000    -1.6500000000]
      }
    )
    Atomic Masses:
        1.00783   12.00000   12.00000    1.00783

    Bonds:
      STRE       s1     1.07000    1    2         H-C
      STRE       s2     1.16000    2    3         C-C
      STRE       s3     1.07000    3    4         C-H
    Bends:
      LINIP      b1     0.00000    1    2    3      H-C-C
      LINOP      b2     0.00000    1    2    3      H-C-C
      LINIP      b3     0.00000    2    3    4      C-C-H
      LINOP      b4     0.00000    2    3    4      C-C-H
    Torsions:
      STOR      st1    -0.00000    1    2    3    4   H-C-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 292
    nshell = 70
    nprim  = 100
    name = "cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    H    0.226845  0.771231  0.001074  0.000586  0.000262  0.000002
      2    C   -0.226845  2.992184  3.221260  0.006072  0.006525  0.000360  0.000444
      3    C   -0.226845  2.992184  3.221260  0.006072  0.006525  0.000360  0.000444
      4    H    0.226845  0.771231  0.001074  0.000586  0.000262  0.000002

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 0 1 1 ]

  The following keywords in "symm2_c2h2scfccpv5zc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU     Wall
mpqc:                         9998.11 10199.83
  NAO:                           5.37     5.37
  calc:                       9988.01 10189.73
    compute gradient:         3564.59  3743.45
      nuc rep:                   0.00     0.00
      one electron gradient:    14.70    14.70
      overlap gradient:          2.89     2.89
      two electron gradient:  3546.99  3725.86
        contribution:         3456.24  3635.11
          start thread:       3456.20  3469.92
          stop thread:           0.00   165.14
        setup:                  90.75    90.75
    vector:                   6423.42  6446.27
      density:                   0.21     0.20
      evals:                     1.12     1.13
      extrap:                    0.82     0.81
      fock:                   6413.19  6436.03
        accum:                   0.00     0.00
        ao_gmat:              6399.69  6422.55
          start thread:       6399.66  6422.53
          stop thread:           0.00     0.00
        init pmax:               0.03     0.03
        local data:              0.22     0.23
        setup:                   5.58     5.57
        sum:                     0.00     0.00
        symm:                    6.59     6.59
  input:                         4.73     4.73
    vector:                      0.07     0.07
      density:                   0.02     0.00
      evals:                     0.00     0.00
      extrap:                    0.01     0.01
      fock:                      0.04     0.05
        accum:                   0.00     0.00
        ao_gmat:                 0.03     0.02
          start thread:          0.03     0.02
          stop thread:           0.00     0.00
        init pmax:               0.00     0.00
        local data:              0.00     0.00
        setup:                   0.01     0.01
        sum:                     0.00     0.00
        symm:                    0.00     0.01

  End Time: Sat Apr  6 23:33:31 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpv5zc2v.qci0000644001335200001440000000157210250460754023533 0ustar  cljanssuserstest_basis:
cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
c2h2ns:
  H  0.952627944162883  0.952627944162883  0.952627944162883
  C  0.334863156129983  0.334863156129983  0.334863156129983
  C -0.334863156129983 -0.334863156129983 -0.334863156129983
  H -0.952627944162883 -0.952627944162883 -0.952627944162883

method:
scf
followed:

fzv:

fixed:

test_method:
scf
frequencies:
no
test_molecule_symmetry:
auto   d2h  c2v  cs   c2   ci   c1  
label:
symmetry test series 2
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

test_molecule:
c2h2ns c2h2 c2h2 c2h2 c2h2 c2h2 c2h2
grid:
default
test_molecule_gradient:
no     yes  yes  yes  yes  yes  yes
basis:
cc-pV5Z
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpv5zci.in0000644001335200001440000000305410250460754023263 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 2
% molecule specification
molecule: (
  symmetry = CI
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
     C     [     0.000000000000     0.000000000000     0.580000000000 ]
     C     [     0.000000000000     0.000000000000    -0.580000000000 ]
     H     [     0.000000000000     0.000000000000    -1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pV5Z"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpv5zci.out0000644001335200001440000002175510250460754023474 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 23:33:31 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/cc-pv5z.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             6     6
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      docc = [ 3 4 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      nuclear repulsion energy =   25.3653876497

                      2503 integrals
      iter     1 energy =  -75.7984057530 delta = 4.66360e-01
                      2552 integrals
      iter     2 energy =  -75.8545168491 delta = 5.32176e-02
                      2501 integrals
      iter     3 energy =  -75.8559619467 delta = 1.03700e-02
                      2557 integrals
      iter     4 energy =  -75.8559903565 delta = 1.63522e-03
                      2558 integrals
      iter     5 energy =  -75.8559904608 delta = 9.35105e-05
                      2559 integrals
      iter     6 energy =  -75.8559904689 delta = 4.30256e-06

      HOMO is     4  Au =  -0.366169
      LUMO is     4  Ag =   0.414674

      total scf energy =  -75.8559904689

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(SO):           146   146
        Maximum orthogonalization residual = 7.6408
        Minimum orthogonalization residual = 6.19719e-06
        The number of electrons in the projected density = 13.9973

  docc = [ 3 4 ]
  nbasis = 292

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = symm2_c2h2scfccpv5zci
    restart_file  = symm2_c2h2scfccpv5zci.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 26985002 bytes
  integral cache = 4330550 bytes
  nuclear repulsion energy =   25.3653876497

             422874118 integrals
  iter     1 energy =  -76.6713545816 delta = 1.40745e-02
             424021384 integrals
  iter     2 energy =  -76.8468207887 delta = 7.24721e-03
             432165278 integrals
  iter     3 energy =  -76.8545203191 delta = 5.87664e-04
             418709794 integrals
  iter     4 energy =  -76.8554285875 delta = 1.51834e-04
             414873988 integrals
  iter     5 energy =  -76.8555615366 delta = 6.91574e-05
             443894706 integrals
  iter     6 energy =  -76.8555645713 delta = 9.22851e-06
             422706379 integrals
  iter     7 energy =  -76.8555649874 delta = 4.59281e-06
             449672548 integrals
  iter     8 energy =  -76.8555649900 delta = 3.98817e-07
             423291797 integrals
  iter     9 energy =  -76.8555649902 delta = 1.18462e-07
             453626976 integrals
  iter    10 energy =  -76.8555649902 delta = 1.44922e-08

  HOMO is     4  Au =  -0.420763
  LUMO is     5  Au =   0.104172

  total scf energy =  -76.8555649902

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H  -0.0000000000   0.0000000000   0.0131072036
       2   C  -0.0000000000  -0.0000000000  -0.0622734478
       3   C   0.0000000000   0.0000000000   0.0622734478
       4   H   0.0000000000  -0.0000000000  -0.0131072036

  Value of the MolecularEnergy:  -76.8555649902


  Gradient of the MolecularEnergy:
      1   -0.0478729883
      2   -0.0216585811

  Function Parameters:
    value_accuracy    = 3.153477e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.153477e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H2
    molecule: (
      symmetry = ci
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     1.6500000000]
         2     C [    0.0000000000     0.0000000000     0.5800000000]
         3     C [    0.0000000000     0.0000000000    -0.5800000000]
         4     H [    0.0000000000     0.0000000000    -1.6500000000]
      }
    )
    Atomic Masses:
        1.00783   12.00000   12.00000    1.00783

    Bonds:
      STRE       s1     1.07000    1    2         H-C
      STRE       s2     1.16000    2    3         C-C
      STRE       s3     1.07000    3    4         C-H
    Bends:
      LINIP      b1     0.00000    1    2    3      H-C-C
      LINOP      b2     0.00000    1    2    3      H-C-C
      LINIP      b3     0.00000    2    3    4      C-C-H
      LINOP      b4     0.00000    2    3    4      C-C-H
    Torsions:
      STOR      st1    -0.00000    1    2    3    4   H-C-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 292
    nshell = 70
    nprim  = 100
    name = "cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    H    0.226845  0.771231  0.001074  0.000586  0.000262  0.000002
      2    C   -0.226845  2.992184  3.221260  0.006072  0.006525  0.000360  0.000444
      3    C   -0.226845  2.992184  3.221260  0.006072  0.006525  0.000360  0.000444
      4    H    0.226845  0.771231  0.001074  0.000586  0.000262  0.000002

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 3 4 ]

  The following keywords in "symm2_c2h2scfccpv5zci.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU    Wall
mpqc:                         4709.92 5341.63
  NAO:                           4.51    4.52
  calc:                       4702.85 5334.54
    compute gradient:         1722.16 2019.13
      nuc rep:                   0.00    0.00
      one electron gradient:    14.96   14.95
      overlap gradient:          2.58    2.58
      two electron gradient:  1704.62 2001.60
        contribution:         1613.89 1910.86
          start thread:       1613.85 1620.47
          stop thread:           0.00  290.36
        setup:                  90.73   90.74
    vector:                   2980.68 3315.41
      density:                   0.49    0.50
      evals:                     2.85    2.84
      extrap:                    2.04    2.06
      fock:                   2967.17 3301.86
        accum:                   0.00    0.00
        ao_gmat:              2961.48 3296.17
          start thread:       2961.46 2973.22
          stop thread:           0.00  322.93
        init pmax:               0.06    0.03
        local data:              0.20    0.23
        setup:                   2.12    2.13
        sum:                     0.00    0.00
        symm:                    2.97    2.98
  input:                         2.54    2.56
    vector:                      0.03    0.04
      density:                   0.01    0.00
      evals:                     0.00    0.00
      extrap:                    0.01    0.00
      fock:                      0.01    0.02
        accum:                   0.00    0.00
        ao_gmat:                 0.01    0.01
          start thread:          0.00    0.01
          stop thread:           0.01    0.00
        init pmax:               0.00    0.00
        local data:              0.00    0.00
        setup:                   0.00    0.00
        sum:                     0.00    0.00
        symm:                    0.00    0.01

  End Time: Sun Apr  7 01:02:33 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpv5zci.qci0000644001335200001440000000157110250460754023433 0ustar  cljanssuserstest_basis:
cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
c2h2ns:
  H  0.952627944162883  0.952627944162883  0.952627944162883
  C  0.334863156129983  0.334863156129983  0.334863156129983
  C -0.334863156129983 -0.334863156129983 -0.334863156129983
  H -0.952627944162883 -0.952627944162883 -0.952627944162883

method:
scf
followed:

fzv:

fixed:

test_method:
scf
frequencies:
no
test_molecule_symmetry:
auto   d2h  c2v  cs   c2   ci   c1  
label:
symmetry test series 2
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

test_molecule:
c2h2ns c2h2 c2h2 c2h2 c2h2 c2h2 c2h2
grid:
default
test_molecule_gradient:
no     yes  yes  yes  yes  yes  yes
basis:
cc-pV5Z
checkpoint:
no
restart:
no
symmetry:
ci
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpv5zcs.in0000644001335200001440000000305410250460754023275 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 2
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
     C     [     0.000000000000     0.000000000000     0.580000000000 ]
     C     [     0.000000000000     0.000000000000    -0.580000000000 ]
     H     [     0.000000000000     0.000000000000    -1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pV5Z"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpv5zcs.out0000644001335200001440000002175510250460754023506 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 01:02:33 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/cc-pv5z.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             6     6
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      docc = [ 5 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      nuclear repulsion energy =   25.3653876497

                      2503 integrals
      iter     1 energy =  -75.7984057530 delta = 4.66360e-01
                      2552 integrals
      iter     2 energy =  -75.8545168491 delta = 5.32176e-02
                      2501 integrals
      iter     3 energy =  -75.8559619467 delta = 1.03700e-02
                      2557 integrals
      iter     4 energy =  -75.8559903565 delta = 1.63522e-03
                      2558 integrals
      iter     5 energy =  -75.8559904608 delta = 9.35105e-05
                      2559 integrals
      iter     6 energy =  -75.8559904689 delta = 4.30256e-06

      HOMO is     4  A' =  -0.366169
      LUMO is     3  A" =   0.414674

      total scf energy =  -75.8559904689

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(SO):           146   146
        Maximum orthogonalization residual = 7.6408
        Minimum orthogonalization residual = 6.19719e-06
        The number of electrons in the projected density = 13.9973

  docc = [ 5 2 ]
  nbasis = 292

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = symm2_c2h2scfccpv5zcs
    restart_file  = symm2_c2h2scfccpv5zcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 26985002 bytes
  integral cache = 4330550 bytes
  nuclear repulsion energy =   25.3653876497

             422874118 integrals
  iter     1 energy =  -76.6713545816 delta = 1.40745e-02
             424021384 integrals
  iter     2 energy =  -76.8468207887 delta = 7.24721e-03
             432165278 integrals
  iter     3 energy =  -76.8545203191 delta = 5.87664e-04
             418709794 integrals
  iter     4 energy =  -76.8554285875 delta = 1.51834e-04
             414873988 integrals
  iter     5 energy =  -76.8555615366 delta = 6.91574e-05
             443894706 integrals
  iter     6 energy =  -76.8555645713 delta = 9.22851e-06
             422706379 integrals
  iter     7 energy =  -76.8555649874 delta = 4.59281e-06
             449672548 integrals
  iter     8 energy =  -76.8555649900 delta = 3.98814e-07
             423291797 integrals
  iter     9 energy =  -76.8555649902 delta = 1.18463e-07
             453626976 integrals
  iter    10 energy =  -76.8555649902 delta = 1.44938e-08

  HOMO is     5  A' =  -0.420763
  LUMO is     3  A" =   0.104172

  total scf energy =  -76.8555649902

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H  -0.0000000000  -0.0000000000   0.0131072035
       2   C   0.0000000000   0.0000000000  -0.0622734478
       3   C   0.0000000000   0.0000000000   0.0622734478
       4   H  -0.0000000000  -0.0000000000  -0.0131072035

  Value of the MolecularEnergy:  -76.8555649902


  Gradient of the MolecularEnergy:
      1   -0.0478729882
      2   -0.0216585812

  Function Parameters:
    value_accuracy    = 3.149186e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.149186e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H2
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     1.6500000000]
         2     C [    0.0000000000     0.0000000000     0.5800000000]
         3     C [    0.0000000000     0.0000000000    -0.5800000000]
         4     H [    0.0000000000     0.0000000000    -1.6500000000]
      }
    )
    Atomic Masses:
        1.00783   12.00000   12.00000    1.00783

    Bonds:
      STRE       s1     1.07000    1    2         H-C
      STRE       s2     1.16000    2    3         C-C
      STRE       s3     1.07000    3    4         C-H
    Bends:
      LINIP      b1     0.00000    1    2    3      H-C-C
      LINOP      b2     0.00000    1    2    3      H-C-C
      LINIP      b3     0.00000    2    3    4      C-C-H
      LINOP      b4     0.00000    2    3    4      C-C-H
    Torsions:
      STOR      st1    -0.00000    1    2    3    4   H-C-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 292
    nshell = 70
    nprim  = 100
    name = "cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    H    0.226845  0.771231  0.001074  0.000586  0.000262  0.000002
      2    C   -0.226845  2.992184  3.221260  0.006072  0.006525  0.000360  0.000444
      3    C   -0.226845  2.992184  3.221260  0.006072  0.006525  0.000360  0.000444
      4    H    0.226845  0.771231  0.001074  0.000586  0.000262  0.000002

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 2 ]

  The following keywords in "symm2_c2h2scfccpv5zcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU    Wall
mpqc:                         4690.41 5335.93
  NAO:                           4.53    4.53
  calc:                       4683.29 5328.82
    compute gradient:         1725.05 2033.95
      nuc rep:                   0.00    0.00
      one electron gradient:    14.29   14.33
      overlap gradient:          2.57    2.58
      two electron gradient:  1708.19 2017.04
        contribution:         1617.40 1926.13
          start thread:       1617.36 1623.74
          stop thread:           0.00  302.35
        setup:                  90.79   90.91
    vector:                   2958.24 3294.87
      density:                   0.49    0.50
      evals:                     2.87    2.86
      extrap:                    2.08    2.07
      fock:                   2944.68 3281.32
        accum:                   0.00    0.00
        ao_gmat:              2938.96 3275.62
          start thread:       2938.92 2951.30
          stop thread:           0.00  324.29
        init pmax:               0.03    0.03
        local data:              0.23    0.23
        setup:                   2.13    2.14
        sum:                     0.00    0.00
        symm:                    2.98    2.99
  input:                         2.58    2.58
    vector:                      0.05    0.04
      density:                   0.00    0.00
      evals:                     0.00    0.00
      extrap:                    0.00    0.00
      fock:                      0.03    0.02
        accum:                   0.00    0.00
        ao_gmat:                 0.01    0.01
          start thread:          0.01    0.01
          stop thread:           0.00    0.00
        init pmax:               0.00    0.00
        local data:              0.00    0.00
        setup:                   0.01    0.00
        sum:                     0.00    0.00
        symm:                    0.01    0.01

  End Time: Sun Apr  7 03:31:29 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpv5zcs.qci0000644001335200001440000000157110250460754023445 0ustar  cljanssuserstest_basis:
cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
c2h2ns:
  H  0.952627944162883  0.952627944162883  0.952627944162883
  C  0.334863156129983  0.334863156129983  0.334863156129983
  C -0.334863156129983 -0.334863156129983 -0.334863156129983
  H -0.952627944162883 -0.952627944162883 -0.952627944162883

method:
scf
followed:

fzv:

fixed:

test_method:
scf
frequencies:
no
test_molecule_symmetry:
auto   d2h  c2v  cs   c2   ci   c1  
label:
symmetry test series 2
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

test_molecule:
c2h2ns c2h2 c2h2 c2h2 c2h2 c2h2 c2h2
grid:
default
test_molecule_gradient:
no     yes  yes  yes  yes  yes  yes
basis:
cc-pV5Z
checkpoint:
no
restart:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpv5zd2h.in0000644001335200001440000000305510250460754023346 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
     C     [     0.000000000000     0.000000000000     0.580000000000 ]
     C     [     0.000000000000     0.000000000000    -0.580000000000 ]
     H     [     0.000000000000     0.000000000000    -1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pV5Z"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpv5zd2h.out0000644001335200001440000002213510250460754023547 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 03:31:29 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/cc-pv5z.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     1     0     4     1     1
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      docc = [ 3 0 0 0 0 2 1 1 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      nuclear repulsion energy =   25.3653876497

                      2503 integrals
      iter     1 energy =  -75.7984057530 delta = 4.66360e-01
                      2552 integrals
      iter     2 energy =  -75.8545168491 delta = 5.32176e-02
                      2501 integrals
      iter     3 energy =  -75.8559619467 delta = 1.03700e-02
                      2557 integrals
      iter     4 energy =  -75.8559903565 delta = 1.63522e-03
                      2558 integrals
      iter     5 energy =  -75.8559904608 delta = 9.35105e-05
                      2559 integrals
      iter     6 energy =  -75.8559904689 delta = 4.30256e-06

      HOMO is     1 B2u =  -0.366169
      LUMO is     1 B2g =   0.414674

      total scf energy =  -75.8559904689

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(SO):            56    20    35    35    20    56    35    35
        Maximum orthogonalization residual = 7.6408
        Minimum orthogonalization residual = 6.19719e-06
        The number of electrons in the projected density = 13.9973

  docc = [ 3 0 0 0 0 2 1 1 ]
  nbasis = 292

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = symm2_c2h2scfccpv5zd2h
    restart_file  = symm2_c2h2scfccpv5zd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 26985002 bytes
  integral cache = 4330550 bytes
  nuclear repulsion energy =   25.3653876497

             422874118 integrals
  iter     1 energy =  -76.6713545816 delta = 1.40742e-02
             424021384 integrals
  iter     2 energy =  -76.8468207887 delta = 7.24674e-03
             432165278 integrals
  iter     3 energy =  -76.8545203313 delta = 5.87659e-04
             418709794 integrals
  iter     4 energy =  -76.8554285874 delta = 1.51828e-04
             414873988 integrals
  iter     5 energy =  -76.8555615368 delta = 6.91563e-05
             443894706 integrals
  iter     6 energy =  -76.8555645713 delta = 9.22797e-06
             422706379 integrals
  iter     7 energy =  -76.8555649874 delta = 4.59278e-06
             449672548 integrals
  iter     8 energy =  -76.8555649900 delta = 3.98812e-07
             423291797 integrals
  iter     9 energy =  -76.8555649902 delta = 1.18466e-07
             453626976 integrals
  iter    10 energy =  -76.8555649902 delta = 1.44930e-08

  HOMO is     1 B2u =  -0.420763
  LUMO is     3 B1u =   0.104172

  total scf energy =  -76.8555649902

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0131072035
       2   C   0.0000000000   0.0000000000  -0.0622734477
       3   C   0.0000000000   0.0000000000   0.0622734477
       4   H   0.0000000000   0.0000000000  -0.0131072035

  Value of the MolecularEnergy:  -76.8555649902


  Gradient of the MolecularEnergy:
      1   -0.0478729882
      2   -0.0216585811

  Function Parameters:
    value_accuracy    = 3.147052e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.147052e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     1.6500000000]
         2     C [    0.0000000000     0.0000000000     0.5800000000]
         3     C [    0.0000000000     0.0000000000    -0.5800000000]
         4     H [    0.0000000000     0.0000000000    -1.6500000000]
      }
    )
    Atomic Masses:
        1.00783   12.00000   12.00000    1.00783

    Bonds:
      STRE       s1     1.07000    1    2         H-C
      STRE       s2     1.16000    2    3         C-C
      STRE       s3     1.07000    3    4         C-H
    Bends:
      LINIP      b1     0.00000    1    2    3      H-C-C
      LINOP      b2     0.00000    1    2    3      H-C-C
      LINIP      b3     0.00000    2    3    4      C-C-H
      LINOP      b4     0.00000    2    3    4      C-C-H
    Torsions:
      STOR      st1    -0.00000    1    2    3    4   H-C-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 292
    nshell = 70
    nprim  = 100
    name = "cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    H    0.226845  0.771231  0.001074  0.000586  0.000262  0.000002
      2    C   -0.226845  2.992184  3.221260  0.006072  0.006525  0.000360  0.000444
      3    C   -0.226845  2.992184  3.221260  0.006072  0.006525  0.000360  0.000444
      4    H    0.226845  0.771231  0.001074  0.000586  0.000262  0.000002

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 3 0 0 0 0 2 1 1 ]

  The following keywords in "symm2_c2h2scfccpv5zd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU    Wall
mpqc:                         4811.28 5653.23
  NAO:                           6.24    6.29
  calc:                       4800.14 5641.68
    compute gradient:         1764.61 2150.73
      nuc rep:                   0.00    0.00
      one electron gradient:    15.78   15.83
      overlap gradient:          3.25    3.33
      two electron gradient:  1745.58 2131.56
        contribution:         1652.87 2038.25
          start thread:       1652.82 1733.96
          stop thread:           0.00  304.25
        setup:                  92.71   93.31
    vector:                   3035.53 3490.95
      density:                   0.06    0.07
      evals:                     0.37    0.35
      extrap:                    0.27    0.29
      fock:                   3026.73 3482.16
        accum:                   0.00    0.00
        ao_gmat:              3004.93 3460.31
          start thread:       3004.88 3124.14
          stop thread:           0.00  336.00
        init pmax:               0.03    0.03
        local data:              0.21    0.24
        setup:                   9.66    9.70
        sum:                     0.00    0.00
        symm:                   10.78   10.81
  input:                         4.89    4.89
    vector:                      0.08    0.08
      density:                   0.00    0.00
      evals:                     0.01    0.01
      extrap:                    0.00    0.01
      fock:                      0.06    0.05
        accum:                   0.00    0.00
        ao_gmat:                 0.02    0.01
          start thread:          0.02    0.01
          stop thread:           0.00    0.00
        init pmax:               0.01    0.00
        local data:              0.00    0.00
        setup:                   0.01    0.02
        sum:                     0.00    0.00
        symm:                    0.02    0.02

  End Time: Sun Apr  7 05:05:42 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpv5zd2h.qci0000644001335200001440000000157210250460754023516 0ustar  cljanssuserstest_basis:
cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
c2h2ns:
  H  0.952627944162883  0.952627944162883  0.952627944162883
  C  0.334863156129983  0.334863156129983  0.334863156129983
  C -0.334863156129983 -0.334863156129983 -0.334863156129983
  H -0.952627944162883 -0.952627944162883 -0.952627944162883

method:
scf
followed:

fzv:

fixed:

test_method:
scf
frequencies:
no
test_molecule_symmetry:
auto   d2h  c2v  cs   c2   ci   c1  
label:
symmetry test series 2
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

test_molecule:
c2h2ns c2h2 c2h2 c2h2 c2h2 c2h2 c2h2
grid:
default
test_molecule_gradient:
no     yes  yes  yes  yes  yes  yes
basis:
cc-pV5Z
checkpoint:
no
restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvdzc1.in0000644001335200001440000000305410250460754023252 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 2
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
     C     [     0.000000000000     0.000000000000     0.580000000000 ]
     C     [     0.000000000000     0.000000000000    -0.580000000000 ]
     H     [     0.000000000000     0.000000000000    -1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvdzc1.out0000644001335200001440000002110610250460754023451 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 05:05:43 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/cc-pvdz.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 7 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  docc = [ 7 ]
  nbasis = 38

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = symm2_c2h2scfccpvdzc1
    restart_file  = symm2_c2h2scfccpvdzc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 357952 bytes
  integral cache = 31630192 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):            12
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      nuclear repulsion energy =   25.3653876497

                      4411 integrals
      iter     1 energy =  -75.7984057530 delta = 4.47931e-01
                      4491 integrals
      iter     2 energy =  -75.8545168491 delta = 5.31831e-02
                      4407 integrals
      iter     3 energy =  -75.8559621390 delta = 1.02579e-02
                      4501 integrals
      iter     4 energy =  -75.8559903503 delta = 1.56451e-03
                      4502 integrals
      iter     5 energy =  -75.8559904608 delta = 9.04929e-05
                      4503 integrals
      iter     6 energy =  -75.8559904689 delta = 3.78682e-06

      HOMO is     7   A =  -0.366169
      LUMO is     8   A =   0.414674

      total scf energy =  -75.8559904689

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(SO):            38
        Maximum orthogonalization residual = 3.85264
        Minimum orthogonalization residual = 0.000692297
        The number of electrons in the projected density = 13.9781

  nuclear repulsion energy =   25.3653876497

                303303 integrals
  iter     1 energy =  -76.7049985366 delta = 1.23879e-01
                308673 integrals
  iter     2 energy =  -76.8158220673 delta = 1.87018e-02
                307818 integrals
  iter     3 energy =  -76.8226525585 delta = 4.37600e-03
                308752 integrals
  iter     4 energy =  -76.8234168159 delta = 1.67608e-03
                306756 integrals
  iter     5 energy =  -76.8234869066 delta = 4.46695e-04
                304763 integrals
  iter     6 energy =  -76.8234920252 delta = 1.67611e-04
                308824 integrals
  iter     7 energy =  -76.8234920741 delta = 1.95012e-05
                308905 integrals
  iter     8 energy =  -76.8234920742 delta = 6.81808e-07
                306386 integrals
  iter     9 energy =  -76.8234920742 delta = 9.70279e-08
                308905 integrals
  iter    10 energy =  -76.8234920742 delta = 1.43431e-08

  HOMO is     7   A =  -0.416339
  LUMO is     8   A =   0.193597

  total scf energy =  -76.8234920742

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H  -0.0000000000   0.0000000000   0.0055143817
       2   C   0.0000000000   0.0000000000  -0.0906283512
       3   C  -0.0000000000  -0.0000000000   0.0906283512
       4   H   0.0000000000  -0.0000000000  -0.0055143817

  Value of the MolecularEnergy:  -76.8234920742


  Gradient of the MolecularEnergy:
      1   -0.0656990467
      2   -0.0546702832

  Function Parameters:
    value_accuracy    = 1.731101e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.731101e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H2
    molecule: (
      symmetry = c1
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     1.6500000000]
         2     C [    0.0000000000     0.0000000000     0.5800000000]
         3     C [    0.0000000000     0.0000000000    -0.5800000000]
         4     H [    0.0000000000     0.0000000000    -1.6500000000]
      }
    )
    Atomic Masses:
        1.00783   12.00000   12.00000    1.00783

    Bonds:
      STRE       s1     1.07000    1    2         H-C
      STRE       s2     1.16000    2    3         C-C
      STRE       s3     1.07000    3    4         C-H
    Bends:
      LINIP      b1     0.00000    1    2    3      H-C-C
      LINOP      b2     0.00000    1    2    3      H-C-C
      LINIP      b3     0.00000    2    3    4      C-C-H
      LINOP      b4     0.00000    2    3    4      C-C-H
    Torsions:
      STOR      st1    -0.00000    1    2    3    4   H-C-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 38
    nshell = 16
    nprim  = 38
    name = "cc-pVDZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    H    0.232037  0.765972  0.001991
      2    C   -0.232037  2.999005  3.226093  0.006940
      3    C   -0.232037  2.999005  3.226093  0.006940
      4    H    0.232037  0.765972  0.001991

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 7 ]

  The following keywords in "symm2_c2h2scfccpvdzc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         2.80 3.14
  NAO:                        0.02 0.02
  calc:                       2.63 2.94
    compute gradient:         1.58 1.77
      nuc rep:                0.00 0.00
      one electron gradient:  0.08 0.08
      overlap gradient:       0.03 0.02
      two electron gradient:  1.47 1.67
        contribution:         1.01 1.20
          start thread:       1.01 1.03
          stop thread:        0.00 0.17
        setup:                0.46 0.47
    vector:                   1.05 1.17
      density:                0.01 0.01
      evals:                  0.03 0.04
      extrap:                 0.04 0.03
      fock:                   0.79 0.91
        accum:                0.00 0.00
        ao_gmat:              0.78 0.89
          start thread:       0.77 0.84
          stop thread:        0.01 0.06
        init pmax:            0.01 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
      vector:                 0.04 0.05
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.01 0.00
        fock:                 0.02 0.03
          accum:              0.00 0.00
          ao_gmat:            0.02 0.02
            start thread:     0.02 0.02
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.14 0.18

  End Time: Sun Apr  7 05:05:46 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvdzc1.qci0000644001335200001440000000157110250460754023422 0ustar  cljanssuserstest_basis:
cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
c2h2ns:
  H  0.952627944162883  0.952627944162883  0.952627944162883
  C  0.334863156129983  0.334863156129983  0.334863156129983
  C -0.334863156129983 -0.334863156129983 -0.334863156129983
  H -0.952627944162883 -0.952627944162883 -0.952627944162883

method:
scf
followed:

fzv:

fixed:

test_method:
scf
frequencies:
no
test_molecule_symmetry:
auto   d2h  c2v  cs   c2   ci   c1  
label:
symmetry test series 2
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

test_molecule:
c2h2ns c2h2 c2h2 c2h2 c2h2 c2h2 c2h2
grid:
default
test_molecule_gradient:
no     yes  yes  yes  yes  yes  yes
basis:
cc-pVDZ
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvdzc2.in0000644001335200001440000000305410250460755023254 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 2
% molecule specification
molecule: (
  symmetry = C2
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
     C     [     0.000000000000     0.000000000000     0.580000000000 ]
     C     [     0.000000000000     0.000000000000    -0.580000000000 ]
     H     [     0.000000000000     0.000000000000    -1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvdzc2.out0000644001335200001440000002113010250460755023450 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 05:05:46 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/cc-pvdz.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             8     4
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      docc = [ 5 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      nuclear repulsion energy =   25.3653876497

                      4411 integrals
      iter     1 energy =  -75.7984057530 delta = 4.47931e-01
                      4491 integrals
      iter     2 energy =  -75.8545168491 delta = 5.31831e-02
                      4407 integrals
      iter     3 energy =  -75.8559621390 delta = 1.02579e-02
                      4501 integrals
      iter     4 energy =  -75.8559903503 delta = 1.56451e-03
                      4502 integrals
      iter     5 energy =  -75.8559904608 delta = 9.04929e-05
                      4503 integrals
      iter     6 energy =  -75.8559904689 delta = 3.78682e-06

      HOMO is     2   B =  -0.366169
      LUMO is     3   B =   0.414674

      total scf energy =  -75.8559904689

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(SO):            22    16
        Maximum orthogonalization residual = 3.85264
        Minimum orthogonalization residual = 0.000692297
        The number of electrons in the projected density = 13.9781

  docc = [ 5 2 ]
  nbasis = 38

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = symm2_c2h2scfccpvdzc2
    restart_file  = symm2_c2h2scfccpvdzc2.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 357952 bytes
  integral cache = 31630192 bytes
  nuclear repulsion energy =   25.3653876497

                303303 integrals
  iter     1 energy =  -76.7049985366 delta = 1.23879e-01
                308673 integrals
  iter     2 energy =  -76.8158220673 delta = 1.87018e-02
                307818 integrals
  iter     3 energy =  -76.8226525680 delta = 4.37599e-03
                308752 integrals
  iter     4 energy =  -76.8234168154 delta = 1.67606e-03
                306756 integrals
  iter     5 energy =  -76.8234869066 delta = 4.46697e-04
                304763 integrals
  iter     6 energy =  -76.8234920252 delta = 1.67611e-04
                308824 integrals
  iter     7 energy =  -76.8234920741 delta = 1.95011e-05
                308905 integrals
  iter     8 energy =  -76.8234920742 delta = 6.81807e-07
                306386 integrals
  iter     9 energy =  -76.8234920742 delta = 9.70336e-08
                308905 integrals
  iter    10 energy =  -76.8234920742 delta = 1.43424e-08

  HOMO is     2   B =  -0.416339
  LUMO is     6   A =   0.193597

  total scf energy =  -76.8234920742

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0055143817
       2   C   0.0000000000   0.0000000000  -0.0906283512
       3   C   0.0000000000   0.0000000000   0.0906283512
       4   H   0.0000000000   0.0000000000  -0.0055143817

  Value of the MolecularEnergy:  -76.8234920742


  Gradient of the MolecularEnergy:
      1   -0.0656990467
      2   -0.0546702832

  Function Parameters:
    value_accuracy    = 1.731472e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.731472e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H2
    molecule: (
      symmetry = c2
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     1.6500000000]
         2     C [    0.0000000000     0.0000000000     0.5800000000]
         3     C [    0.0000000000     0.0000000000    -0.5800000000]
         4     H [    0.0000000000     0.0000000000    -1.6500000000]
      }
    )
    Atomic Masses:
        1.00783   12.00000   12.00000    1.00783

    Bonds:
      STRE       s1     1.07000    1    2         H-C
      STRE       s2     1.16000    2    3         C-C
      STRE       s3     1.07000    3    4         C-H
    Bends:
      LINIP      b1     0.00000    1    2    3      H-C-C
      LINOP      b2     0.00000    1    2    3      H-C-C
      LINIP      b3     0.00000    2    3    4      C-C-H
      LINOP      b4     0.00000    2    3    4      C-C-H
    Torsions:
      STOR      st1    -0.00000    1    2    3    4   H-C-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 38
    nshell = 16
    nprim  = 38
    name = "cc-pVDZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    H    0.232037  0.765972  0.001991
      2    C   -0.232037  2.999005  3.226093  0.006940
      3    C   -0.232037  2.999005  3.226093  0.006940
      4    H    0.232037  0.765972  0.001991

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 2 ]

  The following keywords in "symm2_c2h2scfccpvdzc2.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         2.89 3.21
  NAO:                        0.04 0.04
  calc:                       2.59 2.89
    compute gradient:         1.57 1.80
      nuc rep:                0.00 0.00
      one electron gradient:  0.09 0.08
      overlap gradient:       0.02 0.02
      two electron gradient:  1.46 1.70
        contribution:         1.00 1.23
          start thread:       1.00 1.03
          stop thread:        0.00 0.20
        setup:                0.46 0.47
    vector:                   1.02 1.09
      density:                0.01 0.00
      evals:                  0.02 0.01
      extrap:                 0.01 0.02
      fock:                   0.88 0.95
        accum:                0.00 0.00
        ao_gmat:              0.81 0.87
          start thread:       0.81 0.83
          stop thread:        0.00 0.04
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.03
        sum:                  0.00 0.00
        symm:                 0.05 0.04
  input:                      0.25 0.27
    vector:                   0.06 0.06
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.05 0.04
        accum:                0.00 0.00
        ao_gmat:              0.05 0.02
          start thread:       0.04 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sun Apr  7 05:05:49 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvdzc2.qci0000644001335200001440000000157110250460755023424 0ustar  cljanssuserstest_basis:
cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
c2h2ns:
  H  0.952627944162883  0.952627944162883  0.952627944162883
  C  0.334863156129983  0.334863156129983  0.334863156129983
  C -0.334863156129983 -0.334863156129983 -0.334863156129983
  H -0.952627944162883 -0.952627944162883 -0.952627944162883

method:
scf
followed:

fzv:

fixed:

test_method:
scf
frequencies:
no
test_molecule_symmetry:
auto   d2h  c2v  cs   c2   ci   c1  
label:
symmetry test series 2
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

test_molecule:
c2h2ns c2h2 c2h2 c2h2 c2h2 c2h2 c2h2
grid:
default
test_molecule_gradient:
no     yes  yes  yes  yes  yes  yes
basis:
cc-pVDZ
checkpoint:
no
restart:
no
symmetry:
c2
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvdzc2v.in0000644001335200001440000000305510250460755023443 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
     C     [     0.000000000000     0.000000000000     0.580000000000 ]
     C     [     0.000000000000     0.000000000000    -0.580000000000 ]
     H     [     0.000000000000     0.000000000000    -1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvdzc2v.out0000644001335200001440000002120010250460755023634 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 05:05:49 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/cc-pvdz.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             8     0     2     2
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      docc = [ 5 0 1 1 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      nuclear repulsion energy =   25.3653876497

                      4411 integrals
      iter     1 energy =  -75.7984057530 delta = 4.47931e-01
                      4491 integrals
      iter     2 energy =  -75.8545168491 delta = 5.31831e-02
                      4407 integrals
      iter     3 energy =  -75.8559621390 delta = 1.02579e-02
                      4501 integrals
      iter     4 energy =  -75.8559903503 delta = 1.56451e-03
                      4502 integrals
      iter     5 energy =  -75.8559904608 delta = 9.04929e-05
                      4503 integrals
      iter     6 energy =  -75.8559904689 delta = 3.78682e-06

      HOMO is     1  B1 =  -0.366169
      LUMO is     2  B2 =   0.414674

      total scf energy =  -75.8559904689

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(SO):            20     2     8     8
        Maximum orthogonalization residual = 3.85264
        Minimum orthogonalization residual = 0.000692297
        The number of electrons in the projected density = 13.9781

  docc = [ 5 0 1 1 ]
  nbasis = 38

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = symm2_c2h2scfccpvdzc2v
    restart_file  = symm2_c2h2scfccpvdzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 357952 bytes
  integral cache = 31630192 bytes
  nuclear repulsion energy =   25.3653876497

                303303 integrals
  iter     1 energy =  -76.7049985366 delta = 1.23879e-01
                308673 integrals
  iter     2 energy =  -76.8158220673 delta = 1.87018e-02
                307818 integrals
  iter     3 energy =  -76.8226525680 delta = 4.37599e-03
                308752 integrals
  iter     4 energy =  -76.8234168154 delta = 1.67606e-03
                306756 integrals
  iter     5 energy =  -76.8234869066 delta = 4.46697e-04
                304763 integrals
  iter     6 energy =  -76.8234920252 delta = 1.67611e-04
                308824 integrals
  iter     7 energy =  -76.8234920741 delta = 1.95011e-05
                308905 integrals
  iter     8 energy =  -76.8234920742 delta = 6.81807e-07
                306386 integrals
  iter     9 energy =  -76.8234920742 delta = 9.70336e-08
                308905 integrals
  iter    10 energy =  -76.8234920742 delta = 1.43423e-08

  HOMO is     1  B2 =  -0.416339
  LUMO is     6  A1 =   0.193597

  total scf energy =  -76.8234920742

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0055143817
       2   C   0.0000000000   0.0000000000  -0.0906283512
       3   C   0.0000000000   0.0000000000   0.0906283512
       4   H   0.0000000000   0.0000000000  -0.0055143817

  Value of the MolecularEnergy:  -76.8234920742


  Gradient of the MolecularEnergy:
      1   -0.0656990467
      2   -0.0546702832

  Function Parameters:
    value_accuracy    = 1.731463e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.731463e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     1.6500000000]
         2     C [    0.0000000000     0.0000000000     0.5800000000]
         3     C [    0.0000000000     0.0000000000    -0.5800000000]
         4     H [    0.0000000000     0.0000000000    -1.6500000000]
      }
    )
    Atomic Masses:
        1.00783   12.00000   12.00000    1.00783

    Bonds:
      STRE       s1     1.07000    1    2         H-C
      STRE       s2     1.16000    2    3         C-C
      STRE       s3     1.07000    3    4         C-H
    Bends:
      LINIP      b1     0.00000    1    2    3      H-C-C
      LINOP      b2     0.00000    1    2    3      H-C-C
      LINIP      b3     0.00000    2    3    4      C-C-H
      LINOP      b4     0.00000    2    3    4      C-C-H
    Torsions:
      STOR      st1    -0.00000    1    2    3    4   H-C-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 38
    nshell = 16
    nprim  = 38
    name = "cc-pVDZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    H    0.232037  0.765972  0.001991
      2    C   -0.232037  2.999005  3.226093  0.006940
      3    C   -0.232037  2.999005  3.226093  0.006940
      4    H    0.232037  0.765972  0.001991

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 0 1 1 ]

  The following keywords in "symm2_c2h2scfccpvdzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         3.01 3.33
  NAO:                        0.05 0.05
  calc:                       2.71 2.98
    compute gradient:         1.59 1.81
      nuc rep:                0.00 0.00
      one electron gradient:  0.09 0.09
      overlap gradient:       0.02 0.03
      two electron gradient:  1.48 1.70
        contribution:         1.02 1.23
          start thread:       1.02 1.07
          stop thread:        0.00 0.16
        setup:                0.46 0.47
    vector:                   1.10 1.17
      density:                0.01 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.02
      fock:                   0.98 1.03
        accum:                0.00 0.00
        ao_gmat:              0.80 0.89
          start thread:       0.80 0.85
          stop thread:        0.00 0.04
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.08 0.06
        sum:                  0.00 0.00
        symm:                 0.09 0.07
  input:                      0.25 0.30
    vector:                   0.06 0.07
      density:                0.00 0.00
      evals:                  0.02 0.00
      extrap:                 0.00 0.01
      fock:                   0.03 0.05
        accum:                0.00 0.00
        ao_gmat:              0.01 0.02
          start thread:       0.01 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Apr  7 05:05:52 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvdzc2v.qci0000644001335200001440000000157210250460755023613 0ustar  cljanssuserstest_basis:
cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
c2h2ns:
  H  0.952627944162883  0.952627944162883  0.952627944162883
  C  0.334863156129983  0.334863156129983  0.334863156129983
  C -0.334863156129983 -0.334863156129983 -0.334863156129983
  H -0.952627944162883 -0.952627944162883 -0.952627944162883

method:
scf
followed:

fzv:

fixed:

test_method:
scf
frequencies:
no
test_molecule_symmetry:
auto   d2h  c2v  cs   c2   ci   c1  
label:
symmetry test series 2
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

test_molecule:
c2h2ns c2h2 c2h2 c2h2 c2h2 c2h2 c2h2
grid:
default
test_molecule_gradient:
no     yes  yes  yes  yes  yes  yes
basis:
cc-pVDZ
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvdzci.in0000644001335200001440000000305410250460755023343 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 2
% molecule specification
molecule: (
  symmetry = CI
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
     C     [     0.000000000000     0.000000000000     0.580000000000 ]
     C     [     0.000000000000     0.000000000000    -0.580000000000 ]
     H     [     0.000000000000     0.000000000000    -1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvdzci.out0000644001335200001440000002113010250460755023537 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 05:05:52 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/cc-pvdz.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             6     6
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      docc = [ 3 4 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      nuclear repulsion energy =   25.3653876497

                      2503 integrals
      iter     1 energy =  -75.7984057530 delta = 4.66360e-01
                      2552 integrals
      iter     2 energy =  -75.8545168491 delta = 5.32176e-02
                      2501 integrals
      iter     3 energy =  -75.8559619467 delta = 1.03700e-02
                      2557 integrals
      iter     4 energy =  -75.8559903565 delta = 1.63522e-03
                      2558 integrals
      iter     5 energy =  -75.8559904608 delta = 9.35105e-05
                      2559 integrals
      iter     6 energy =  -75.8559904689 delta = 4.30256e-06

      HOMO is     4  Au =  -0.366169
      LUMO is     4  Ag =   0.414674

      total scf energy =  -75.8559904689

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(SO):            19    19
        Maximum orthogonalization residual = 3.85264
        Minimum orthogonalization residual = 0.000692297
        The number of electrons in the projected density = 13.9781

  docc = [ 3 4 ]
  nbasis = 38

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = symm2_c2h2scfccpvdzci
    restart_file  = symm2_c2h2scfccpvdzci.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 357952 bytes
  integral cache = 31630192 bytes
  nuclear repulsion energy =   25.3653876497

                154317 integrals
  iter     1 energy =  -76.7049985367 delta = 1.27209e-01
                157119 integrals
  iter     2 energy =  -76.8158220673 delta = 2.08061e-02
                156687 integrals
  iter     3 energy =  -76.8226597667 delta = 4.65451e-03
                157159 integrals
  iter     4 energy =  -76.8234178726 delta = 1.86065e-03
                156156 integrals
  iter     5 energy =  -76.8234871757 delta = 4.70712e-04
                157168 integrals
  iter     6 energy =  -76.8234920252 delta = 1.74990e-04
                155092 integrals
  iter     7 energy =  -76.8234920741 delta = 2.05664e-05
                157285 integrals
  iter     8 energy =  -76.8234920742 delta = 6.90716e-07
                155971 integrals
  iter     9 energy =  -76.8234920742 delta = 9.34929e-08
                157285 integrals
  iter    10 energy =  -76.8234920742 delta = 1.58366e-08

  HOMO is     4  Au =  -0.416339
  LUMO is     5  Au =   0.193597

  total scf energy =  -76.8234920742

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000  -0.0000000000   0.0055143817
       2   C  -0.0000000000   0.0000000000  -0.0906283514
       3   C   0.0000000000  -0.0000000000   0.0906283514
       4   H  -0.0000000000   0.0000000000  -0.0055143817

  Value of the MolecularEnergy:  -76.8234920742


  Gradient of the MolecularEnergy:
      1   -0.0656990469
      2   -0.0546702835

  Function Parameters:
    value_accuracy    = 1.738576e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.738576e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H2
    molecule: (
      symmetry = ci
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     1.6500000000]
         2     C [    0.0000000000     0.0000000000     0.5800000000]
         3     C [    0.0000000000     0.0000000000    -0.5800000000]
         4     H [    0.0000000000     0.0000000000    -1.6500000000]
      }
    )
    Atomic Masses:
        1.00783   12.00000   12.00000    1.00783

    Bonds:
      STRE       s1     1.07000    1    2         H-C
      STRE       s2     1.16000    2    3         C-C
      STRE       s3     1.07000    3    4         C-H
    Bends:
      LINIP      b1     0.00000    1    2    3      H-C-C
      LINOP      b2     0.00000    1    2    3      H-C-C
      LINIP      b3     0.00000    2    3    4      C-C-H
      LINOP      b4     0.00000    2    3    4      C-C-H
    Torsions:
      STOR      st1    -0.00000    1    2    3    4   H-C-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 38
    nshell = 16
    nprim  = 38
    name = "cc-pVDZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    H    0.232037  0.765972  0.001991
      2    C   -0.232037  2.999005  3.226093  0.006940
      3    C   -0.232037  2.999005  3.226093  0.006940
      4    H    0.232037  0.765972  0.001991

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 3 4 ]

  The following keywords in "symm2_c2h2scfccpvdzci.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         1.87 2.29
  NAO:                        0.04 0.04
  calc:                       1.58 2.02
    compute gradient:         0.96 1.35
      nuc rep:                0.00 0.00
      one electron gradient:  0.08 0.08
      overlap gradient:       0.02 0.02
      two electron gradient:  0.86 1.24
        contribution:         0.39 0.77
          start thread:       0.39 0.47
          stop thread:        0.00 0.31
        setup:                0.47 0.47
    vector:                   0.61 0.68
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.00 0.01
      fock:                   0.50 0.55
        accum:                0.00 0.00
        ao_gmat:              0.42 0.48
          start thread:       0.42 0.42
          stop thread:        0.00 0.06
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.04 0.02
        sum:                  0.00 0.00
        symm:                 0.03 0.03
  input:                      0.24 0.22
    vector:                   0.07 0.04
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.00
      fock:                   0.04 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.02 0.01

  End Time: Sun Apr  7 05:05:55 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvdzci.qci0000644001335200001440000000157110250460755023513 0ustar  cljanssuserstest_basis:
cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
c2h2ns:
  H  0.952627944162883  0.952627944162883  0.952627944162883
  C  0.334863156129983  0.334863156129983  0.334863156129983
  C -0.334863156129983 -0.334863156129983 -0.334863156129983
  H -0.952627944162883 -0.952627944162883 -0.952627944162883

method:
scf
followed:

fzv:

fixed:

test_method:
scf
frequencies:
no
test_molecule_symmetry:
auto   d2h  c2v  cs   c2   ci   c1  
label:
symmetry test series 2
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

test_molecule:
c2h2ns c2h2 c2h2 c2h2 c2h2 c2h2 c2h2
grid:
default
test_molecule_gradient:
no     yes  yes  yes  yes  yes  yes
basis:
cc-pVDZ
checkpoint:
no
restart:
no
symmetry:
ci
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvdzcs.in0000644001335200001440000000305410250460755023355 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 2
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
     C     [     0.000000000000     0.000000000000     0.580000000000 ]
     C     [     0.000000000000     0.000000000000    -0.580000000000 ]
     H     [     0.000000000000     0.000000000000    -1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvdzcs.out0000644001335200001440000002113010250460755023551 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 05:05:55 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/cc-pvdz.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             6     6
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      docc = [ 5 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      nuclear repulsion energy =   25.3653876497

                      2503 integrals
      iter     1 energy =  -75.7984057530 delta = 4.66360e-01
                      2552 integrals
      iter     2 energy =  -75.8545168491 delta = 5.32176e-02
                      2501 integrals
      iter     3 energy =  -75.8559619467 delta = 1.03700e-02
                      2557 integrals
      iter     4 energy =  -75.8559903565 delta = 1.63522e-03
                      2558 integrals
      iter     5 energy =  -75.8559904608 delta = 9.35105e-05
                      2559 integrals
      iter     6 energy =  -75.8559904689 delta = 4.30256e-06

      HOMO is     4  A' =  -0.366169
      LUMO is     3  A" =   0.414674

      total scf energy =  -75.8559904689

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(SO):            19    19
        Maximum orthogonalization residual = 3.85264
        Minimum orthogonalization residual = 0.000692297
        The number of electrons in the projected density = 13.9781

  docc = [ 5 2 ]
  nbasis = 38

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = symm2_c2h2scfccpvdzcs
    restart_file  = symm2_c2h2scfccpvdzcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 357952 bytes
  integral cache = 31630192 bytes
  nuclear repulsion energy =   25.3653876497

                154317 integrals
  iter     1 energy =  -76.7049985367 delta = 1.27209e-01
                157119 integrals
  iter     2 energy =  -76.8158220673 delta = 2.08061e-02
                156687 integrals
  iter     3 energy =  -76.8226597667 delta = 4.65451e-03
                157159 integrals
  iter     4 energy =  -76.8234178726 delta = 1.86065e-03
                156156 integrals
  iter     5 energy =  -76.8234871757 delta = 4.70712e-04
                157168 integrals
  iter     6 energy =  -76.8234920252 delta = 1.74990e-04
                155092 integrals
  iter     7 energy =  -76.8234920741 delta = 2.05664e-05
                157285 integrals
  iter     8 energy =  -76.8234920742 delta = 6.90716e-07
                155971 integrals
  iter     9 energy =  -76.8234920742 delta = 9.34929e-08
                157285 integrals
  iter    10 energy =  -76.8234920742 delta = 1.58366e-08

  HOMO is     5  A' =  -0.416339
  LUMO is     3  A" =   0.193597

  total scf energy =  -76.8234920742

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H  -0.0000000000  -0.0000000000   0.0055143817
       2   C   0.0000000000   0.0000000000  -0.0906283514
       3   C   0.0000000000   0.0000000000   0.0906283514
       4   H  -0.0000000000  -0.0000000000  -0.0055143817

  Value of the MolecularEnergy:  -76.8234920742


  Gradient of the MolecularEnergy:
      1   -0.0656990469
      2   -0.0546702835

  Function Parameters:
    value_accuracy    = 1.738473e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.738473e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H2
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     1.6500000000]
         2     C [    0.0000000000     0.0000000000     0.5800000000]
         3     C [    0.0000000000     0.0000000000    -0.5800000000]
         4     H [    0.0000000000     0.0000000000    -1.6500000000]
      }
    )
    Atomic Masses:
        1.00783   12.00000   12.00000    1.00783

    Bonds:
      STRE       s1     1.07000    1    2         H-C
      STRE       s2     1.16000    2    3         C-C
      STRE       s3     1.07000    3    4         C-H
    Bends:
      LINIP      b1     0.00000    1    2    3      H-C-C
      LINOP      b2     0.00000    1    2    3      H-C-C
      LINIP      b3     0.00000    2    3    4      C-C-H
      LINOP      b4     0.00000    2    3    4      C-C-H
    Torsions:
      STOR      st1    -0.00000    1    2    3    4   H-C-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 38
    nshell = 16
    nprim  = 38
    name = "cc-pVDZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    H    0.232037  0.765972  0.001991
      2    C   -0.232037  2.999005  3.226093  0.006940
      3    C   -0.232037  2.999005  3.226093  0.006940
      4    H    0.232037  0.765972  0.001991

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 2 ]

  The following keywords in "symm2_c2h2scfccpvdzcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         1.92 2.28
  NAO:                        0.04 0.04
  calc:                       1.64 2.02
    compute gradient:         1.01 1.34
      nuc rep:                0.00 0.00
      one electron gradient:  0.08 0.08
      overlap gradient:       0.03 0.02
      two electron gradient:  0.90 1.24
        contribution:         0.43 0.77
          start thread:       0.43 0.43
          stop thread:        0.00 0.33
        setup:                0.47 0.47
    vector:                   0.62 0.67
      density:                0.01 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.48 0.54
        accum:                0.00 0.00
        ao_gmat:              0.43 0.48
          start thread:       0.43 0.43
          stop thread:        0.00 0.04
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.02
        sum:                  0.00 0.00
        symm:                 0.04 0.03
  input:                      0.23 0.22
    vector:                   0.06 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.04 0.03
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Apr  7 05:05:57 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvdzcs.qci0000644001335200001440000000157110250460755023525 0ustar  cljanssuserstest_basis:
cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
c2h2ns:
  H  0.952627944162883  0.952627944162883  0.952627944162883
  C  0.334863156129983  0.334863156129983  0.334863156129983
  C -0.334863156129983 -0.334863156129983 -0.334863156129983
  H -0.952627944162883 -0.952627944162883 -0.952627944162883

method:
scf
followed:

fzv:

fixed:

test_method:
scf
frequencies:
no
test_molecule_symmetry:
auto   d2h  c2v  cs   c2   ci   c1  
label:
symmetry test series 2
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

test_molecule:
c2h2ns c2h2 c2h2 c2h2 c2h2 c2h2 c2h2
grid:
default
test_molecule_gradient:
no     yes  yes  yes  yes  yes  yes
basis:
cc-pVDZ
checkpoint:
no
restart:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvdzd2h.in0000644001335200001440000000305510250460755023426 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
     C     [     0.000000000000     0.000000000000     0.580000000000 ]
     C     [     0.000000000000     0.000000000000    -0.580000000000 ]
     H     [     0.000000000000     0.000000000000    -1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvdzd2h.out0000644001335200001440000002131010250460755023621 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 05:05:57 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/cc-pvdz.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     1     0     4     1     1
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      docc = [ 3 0 0 0 0 2 1 1 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      nuclear repulsion energy =   25.3653876497

                      2503 integrals
      iter     1 energy =  -75.7984057530 delta = 4.66360e-01
                      2552 integrals
      iter     2 energy =  -75.8545168491 delta = 5.32176e-02
                      2501 integrals
      iter     3 energy =  -75.8559619467 delta = 1.03700e-02
                      2557 integrals
      iter     4 energy =  -75.8559903565 delta = 1.63522e-03
                      2558 integrals
      iter     5 energy =  -75.8559904608 delta = 9.35105e-05
                      2559 integrals
      iter     6 energy =  -75.8559904689 delta = 4.30256e-06

      HOMO is     1 B2u =  -0.366169
      LUMO is     1 B2g =   0.414674

      total scf energy =  -75.8559904689

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(SO):            10     1     4     4     1    10     4     4
        Maximum orthogonalization residual = 3.85264
        Minimum orthogonalization residual = 0.000692297
        The number of electrons in the projected density = 13.9781

  docc = [ 3 0 0 0 0 2 1 1 ]
  nbasis = 38

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = symm2_c2h2scfccpvdzd2h
    restart_file  = symm2_c2h2scfccpvdzd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 357952 bytes
  integral cache = 31630192 bytes
  nuclear repulsion energy =   25.3653876497

                154317 integrals
  iter     1 energy =  -76.7049985367 delta = 1.27209e-01
                157119 integrals
  iter     2 energy =  -76.8158220673 delta = 2.08061e-02
                156687 integrals
  iter     3 energy =  -76.8226597791 delta = 4.65451e-03
                157159 integrals
  iter     4 energy =  -76.8234178720 delta = 1.86062e-03
                156156 integrals
  iter     5 energy =  -76.8234871756 delta = 4.70714e-04
                157168 integrals
  iter     6 energy =  -76.8234920252 delta = 1.74991e-04
                155092 integrals
  iter     7 energy =  -76.8234920741 delta = 2.05665e-05
                157285 integrals
  iter     8 energy =  -76.8234920742 delta = 6.90717e-07
                155971 integrals
  iter     9 energy =  -76.8234920742 delta = 9.35007e-08
                157285 integrals
  iter    10 energy =  -76.8234920742 delta = 1.58362e-08

  HOMO is     1 B2u =  -0.416339
  LUMO is     3 B1u =   0.193597

  total scf energy =  -76.8234920742

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0055143817
       2   C   0.0000000000   0.0000000000  -0.0906283514
       3   C   0.0000000000   0.0000000000   0.0906283514
       4   H   0.0000000000   0.0000000000  -0.0055143817

  Value of the MolecularEnergy:  -76.8234920742


  Gradient of the MolecularEnergy:
      1   -0.0656990469
      2   -0.0546702835

  Function Parameters:
    value_accuracy    = 1.738803e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.738803e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     1.6500000000]
         2     C [    0.0000000000     0.0000000000     0.5800000000]
         3     C [    0.0000000000     0.0000000000    -0.5800000000]
         4     H [    0.0000000000     0.0000000000    -1.6500000000]
      }
    )
    Atomic Masses:
        1.00783   12.00000   12.00000    1.00783

    Bonds:
      STRE       s1     1.07000    1    2         H-C
      STRE       s2     1.16000    2    3         C-C
      STRE       s3     1.07000    3    4         C-H
    Bends:
      LINIP      b1     0.00000    1    2    3      H-C-C
      LINOP      b2     0.00000    1    2    3      H-C-C
      LINIP      b3     0.00000    2    3    4      C-C-H
      LINOP      b4     0.00000    2    3    4      C-C-H
    Torsions:
      STOR      st1    -0.00000    1    2    3    4   H-C-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 38
    nshell = 16
    nprim  = 38
    name = "cc-pVDZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    H    0.232037  0.765972  0.001991
      2    C   -0.232037  2.999005  3.226093  0.006940
      3    C   -0.232037  2.999005  3.226093  0.006940
      4    H    0.232037  0.765972  0.001991

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 3 0 0 0 0 2 1 1 ]

  The following keywords in "symm2_c2h2scfccpvdzd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         2.13 2.60
  NAO:                        0.05 0.06
  calc:                       1.76 2.24
    compute gradient:         1.01 1.37
      nuc rep:                0.00 0.00
      one electron gradient:  0.09 0.09
      overlap gradient:       0.03 0.03
      two electron gradient:  0.89 1.25
        contribution:         0.42 0.78
          start thread:       0.42 0.46
          stop thread:        0.00 0.32
        setup:                0.47 0.47
    vector:                   0.75 0.87
      density:                0.01 0.01
      evals:                  0.03 0.01
      extrap:                 0.01 0.02
      fock:                   0.60 0.73
        accum:                0.00 0.00
        ao_gmat:              0.38 0.51
          start thread:       0.38 0.43
          stop thread:        0.00 0.08
        init pmax:            0.01 0.00
        local data:           0.00 0.00
        setup:                0.09 0.10
        sum:                  0.00 0.00
        symm:                 0.10 0.11
  input:                      0.31 0.30
    vector:                   0.08 0.09
      density:                0.01 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   0.05 0.05
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.02
        sum:                  0.00 0.00
        symm:                 0.04 0.02

  End Time: Sun Apr  7 05:06:00 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvdzd2h.qci0000644001335200001440000000157210250460755023576 0ustar  cljanssuserstest_basis:
cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
c2h2ns:
  H  0.952627944162883  0.952627944162883  0.952627944162883
  C  0.334863156129983  0.334863156129983  0.334863156129983
  C -0.334863156129983 -0.334863156129983 -0.334863156129983
  H -0.952627944162883 -0.952627944162883 -0.952627944162883

method:
scf
followed:

fzv:

fixed:

test_method:
scf
frequencies:
no
test_molecule_symmetry:
auto   d2h  c2v  cs   c2   ci   c1  
label:
symmetry test series 2
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

test_molecule:
c2h2ns c2h2 c2h2 c2h2 c2h2 c2h2 c2h2
grid:
default
test_molecule_gradient:
no     yes  yes  yes  yes  yes  yes
basis:
cc-pVDZ
checkpoint:
no
restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvqzc1.in0000644001335200001440000000305410250460755023270 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 2
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
     C     [     0.000000000000     0.000000000000     0.580000000000 ]
     C     [     0.000000000000     0.000000000000    -0.580000000000 ]
     H     [     0.000000000000     0.000000000000    -1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVQZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvqzc1.out0000644001335200001440000002152510250460755023474 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 05:06:00 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/cc-pvqz.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 7 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  docc = [ 7 ]
  nbasis = 170

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = symm2_c2h2scfccpvqzc1
    restart_file  = symm2_c2h2scfccpvqzc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 7338848 bytes
  integral cache = 24428592 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):            12
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      nuclear repulsion energy =   25.3653876497

                      4411 integrals
      iter     1 energy =  -75.7984057530 delta = 4.47931e-01
                      4491 integrals
      iter     2 energy =  -75.8545168491 delta = 5.31831e-02
                      4407 integrals
      iter     3 energy =  -75.8559621390 delta = 1.02579e-02
                      4501 integrals
      iter     4 energy =  -75.8559903503 delta = 1.56451e-03
                      4502 integrals
      iter     5 energy =  -75.8559904608 delta = 9.04929e-05
                      4503 integrals
      iter     6 energy =  -75.8559904689 delta = 3.78682e-06

      HOMO is     7   A =  -0.366169
      LUMO is     8   A =   0.414674

      total scf energy =  -75.8559904689

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(SO):           170
        Maximum orthogonalization residual = 6.44946
        Minimum orthogonalization residual = 1.27938e-05
        The number of electrons in the projected density = 13.9964

  nuclear repulsion energy =   25.3653876497

             101862521 integrals
  iter     1 energy =  -76.6772200294 delta = 2.65874e-02
             103389290 integrals
  iter     2 energy =  -76.8458170929 delta = 1.22638e-02
             105518071 integrals
  iter     3 energy =  -76.8534149414 delta = 1.13600e-03
             103272067 integrals
  iter     4 energy =  -76.8543318786 delta = 3.43039e-04
             102417092 integrals
  iter     5 energy =  -76.8544465357 delta = 1.44918e-04
             107064580 integrals
  iter     6 energy =  -76.8544493568 delta = 2.18255e-05
             102946466 integrals
  iter     7 energy =  -76.8544496807 delta = 8.19563e-06
             108028176 integrals
  iter     8 energy =  -76.8544496829 delta = 6.12292e-07
             103082094 integrals
  iter     9 energy =  -76.8544496831 delta = 2.04067e-07
             108881168 integrals
  iter    10 energy =  -76.8544496831 delta = 3.38175e-08

  HOMO is     7   A =  -0.420420
  LUMO is     8   A =   0.131409

  total scf energy =  -76.8544496831

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H  -0.0000000000   0.0000000000   0.0130526463
       2   C   0.0000000000   0.0000000000  -0.0622487849
       3   C  -0.0000000000  -0.0000000000   0.0622487849
       4   H   0.0000000000   0.0000000000  -0.0130526463

  Value of the MolecularEnergy:  -76.8544496831


  Gradient of the MolecularEnergy:
      1   -0.0478395695
      2   -0.0217342770

  Function Parameters:
    value_accuracy    = 6.002946e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.002946e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H2
    molecule: (
      symmetry = c1
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     1.6500000000]
         2     C [    0.0000000000     0.0000000000     0.5800000000]
         3     C [    0.0000000000     0.0000000000    -0.5800000000]
         4     H [    0.0000000000     0.0000000000    -1.6500000000]
      }
    )
    Atomic Masses:
        1.00783   12.00000   12.00000    1.00783

    Bonds:
      STRE       s1     1.07000    1    2         H-C
      STRE       s2     1.16000    2    3         C-C
      STRE       s3     1.07000    3    4         C-H
    Bends:
      LINIP      b1     0.00000    1    2    3      H-C-C
      LINOP      b2     0.00000    1    2    3      H-C-C
      LINIP      b3     0.00000    2    3    4      C-C-H
      LINOP      b4     0.00000    2    3    4      C-C-H
    Torsions:
      STOR      st1    -0.00000    1    2    3    4   H-C-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 170
    nshell = 48
    nprim  = 72
    name = "cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    H    0.230654  0.767869  0.001283  0.000165  0.000029
      2    C   -0.230654  2.991112  3.227918  0.006697  0.004752  0.000175
      3    C   -0.230654  2.991112  3.227918  0.006697  0.004752  0.000175
      4    H    0.230654  0.767869  0.001283  0.000165  0.000029

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 7 ]

  The following keywords in "symm2_c2h2scfccpvqzc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         728.30 797.63
  NAO:                          0.71   0.71
  calc:                       727.44 796.75
    compute gradient:         256.56 295.02
      nuc rep:                  0.00   0.00
      one electron gradient:    2.22   2.18
      overlap gradient:         0.57   0.58
      two electron gradient:  253.77 292.26
        contribution:         240.59 279.04
          start thread:       240.57 248.26
          stop thread:          0.00  30.77
        setup:                 13.18  13.22
    vector:                   470.87 501.73
      density:                  0.37   0.39
      evals:                    2.38   2.37
      extrap:                   1.62   1.62
      fock:                   464.44 495.30
        accum:                  0.00   0.00
        ao_gmat:              464.24 495.10
          start thread:       464.22 479.80
          stop thread:          0.00  15.29
        init pmax:              0.02   0.01
        local data:             0.04   0.08
        setup:                  0.05   0.02
        sum:                    0.00   0.00
        symm:                   0.08   0.06
      vector:                   0.03   0.05
        density:                0.00   0.00
        evals:                  0.00   0.00
        extrap:                 0.01   0.00
        fock:                   0.00   0.03
          accum:                0.00   0.00
          ao_gmat:              0.00   0.03
            start thread:       0.00   0.02
            stop thread:        0.00   0.01
          init pmax:            0.00   0.00
          local data:           0.00   0.00
          setup:                0.00   0.00
          sum:                  0.00   0.00
          symm:                 0.00   0.00
  input:                        0.15   0.16

  End Time: Sun Apr  7 05:19:17 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvqzc1.qci0000644001335200001440000000157110250460755023440 0ustar  cljanssuserstest_basis:
cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
c2h2ns:
  H  0.952627944162883  0.952627944162883  0.952627944162883
  C  0.334863156129983  0.334863156129983  0.334863156129983
  C -0.334863156129983 -0.334863156129983 -0.334863156129983
  H -0.952627944162883 -0.952627944162883 -0.952627944162883

method:
scf
followed:

fzv:

fixed:

test_method:
scf
frequencies:
no
test_molecule_symmetry:
auto   d2h  c2v  cs   c2   ci   c1  
label:
symmetry test series 2
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

test_molecule:
c2h2ns c2h2 c2h2 c2h2 c2h2 c2h2 c2h2
grid:
default
test_molecule_gradient:
no     yes  yes  yes  yes  yes  yes
basis:
cc-pVQZ
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvqzc2.in0000644001335200001440000000305410250460755023271 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 2
% molecule specification
molecule: (
  symmetry = C2
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
     C     [     0.000000000000     0.000000000000     0.580000000000 ]
     C     [     0.000000000000     0.000000000000    -0.580000000000 ]
     H     [     0.000000000000     0.000000000000    -1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVQZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvqzc2.out0000644001335200001440000002154710250460755023501 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 05:19:18 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/cc-pvqz.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             8     4
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      docc = [ 5 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      nuclear repulsion energy =   25.3653876497

                      4411 integrals
      iter     1 energy =  -75.7984057530 delta = 4.47931e-01
                      4491 integrals
      iter     2 energy =  -75.8545168491 delta = 5.31831e-02
                      4407 integrals
      iter     3 energy =  -75.8559621390 delta = 1.02579e-02
                      4501 integrals
      iter     4 energy =  -75.8559903503 delta = 1.56451e-03
                      4502 integrals
      iter     5 energy =  -75.8559904608 delta = 9.04929e-05
                      4503 integrals
      iter     6 energy =  -75.8559904689 delta = 3.78682e-06

      HOMO is     2   B =  -0.366169
      LUMO is     3   B =   0.414674

      total scf energy =  -75.8559904689

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(SO):            90    80
        Maximum orthogonalization residual = 6.44946
        Minimum orthogonalization residual = 1.27938e-05
        The number of electrons in the projected density = 13.9964

  docc = [ 5 2 ]
  nbasis = 170

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = symm2_c2h2scfccpvqzc2
    restart_file  = symm2_c2h2scfccpvqzc2.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 7338848 bytes
  integral cache = 24428592 bytes
  nuclear repulsion energy =   25.3653876497

             101862521 integrals
  iter     1 energy =  -76.6772200294 delta = 2.65866e-02
             103389290 integrals
  iter     2 energy =  -76.8458170929 delta = 1.22621e-02
             105518071 integrals
  iter     3 energy =  -76.8534149442 delta = 1.13600e-03
             103272067 integrals
  iter     4 energy =  -76.8543318786 delta = 3.43035e-04
             102417092 integrals
  iter     5 energy =  -76.8544465357 delta = 1.44917e-04
             107064580 integrals
  iter     6 energy =  -76.8544493568 delta = 2.18257e-05
             102946466 integrals
  iter     7 energy =  -76.8544496807 delta = 8.19545e-06
             108028176 integrals
  iter     8 energy =  -76.8544496829 delta = 6.12288e-07
             103082094 integrals
  iter     9 energy =  -76.8544496831 delta = 2.04066e-07
             108881168 integrals
  iter    10 energy =  -76.8544496831 delta = 3.38205e-08

  HOMO is     2   B =  -0.420420
  LUMO is     6   A =   0.131409

  total scf energy =  -76.8544496831

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0130526462
       2   C   0.0000000000   0.0000000000  -0.0622487849
       3   C   0.0000000000   0.0000000000   0.0622487849
       4   H   0.0000000000   0.0000000000  -0.0130526462

  Value of the MolecularEnergy:  -76.8544496831


  Gradient of the MolecularEnergy:
      1   -0.0478395695
      2   -0.0217342770

  Function Parameters:
    value_accuracy    = 5.999822e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.999822e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H2
    molecule: (
      symmetry = c2
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     1.6500000000]
         2     C [    0.0000000000     0.0000000000     0.5800000000]
         3     C [    0.0000000000     0.0000000000    -0.5800000000]
         4     H [    0.0000000000     0.0000000000    -1.6500000000]
      }
    )
    Atomic Masses:
        1.00783   12.00000   12.00000    1.00783

    Bonds:
      STRE       s1     1.07000    1    2         H-C
      STRE       s2     1.16000    2    3         C-C
      STRE       s3     1.07000    3    4         C-H
    Bends:
      LINIP      b1     0.00000    1    2    3      H-C-C
      LINOP      b2     0.00000    1    2    3      H-C-C
      LINIP      b3     0.00000    2    3    4      C-C-H
      LINOP      b4     0.00000    2    3    4      C-C-H
    Torsions:
      STOR      st1    -0.00000    1    2    3    4   H-C-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 170
    nshell = 48
    nprim  = 72
    name = "cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    H    0.230654  0.767869  0.001283  0.000165  0.000029
      2    C   -0.230654  2.991112  3.227918  0.006697  0.004752  0.000175
      3    C   -0.230654  2.991112  3.227918  0.006697  0.004752  0.000175
      4    H    0.230654  0.767869  0.001283  0.000165  0.000029

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 2 ]

  The following keywords in "symm2_c2h2scfccpvqzc2.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         722.11 794.16
  NAO:                          1.01   1.05
  calc:                       720.17 791.89
    compute gradient:         257.15 296.83
      nuc rep:                  0.00   0.00
      one electron gradient:    2.18   2.18
      overlap gradient:         0.53   0.53
      two electron gradient:  254.44 294.12
        contribution:         241.14 280.83
          start thread:       241.12 249.55
          stop thread:          0.00  31.27
        setup:                 13.30  13.29
    vector:                   463.01 495.05
      density:                  0.13   0.11
      evals:                    0.62   0.60
      extrap:                   0.43   0.45
      fock:                   460.63 492.57
        accum:                  0.00   0.00
        ao_gmat:              459.07 491.01
          start thread:       459.07 473.27
          stop thread:          0.00  17.73
        init pmax:              0.01   0.01
        local data:             0.07   0.08
        setup:                  0.60   0.59
        sum:                    0.00   0.00
        symm:                   0.80   0.78
  input:                        0.91   1.10
    vector:                     0.06   0.06
      density:                  0.00   0.00
      evals:                    0.00   0.00
      extrap:                   0.00   0.00
      fock:                     0.05   0.04
        accum:                  0.00   0.00
        ao_gmat:                0.02   0.02
          start thread:         0.02   0.02
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.00   0.00
        setup:                  0.01   0.01
        sum:                    0.00   0.00
        symm:                   0.02   0.01

  End Time: Sun Apr  7 05:32:32 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvqzc2.qci0000644001335200001440000000157110250460755023441 0ustar  cljanssuserstest_basis:
cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
c2h2ns:
  H  0.952627944162883  0.952627944162883  0.952627944162883
  C  0.334863156129983  0.334863156129983  0.334863156129983
  C -0.334863156129983 -0.334863156129983 -0.334863156129983
  H -0.952627944162883 -0.952627944162883 -0.952627944162883

method:
scf
followed:

fzv:

fixed:

test_method:
scf
frequencies:
no
test_molecule_symmetry:
auto   d2h  c2v  cs   c2   ci   c1  
label:
symmetry test series 2
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

test_molecule:
c2h2ns c2h2 c2h2 c2h2 c2h2 c2h2 c2h2
grid:
default
test_molecule_gradient:
no     yes  yes  yes  yes  yes  yes
basis:
cc-pVQZ
checkpoint:
no
restart:
no
symmetry:
c2
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvqzc2v.in0000644001335200001440000000305510250460755023460 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
     C     [     0.000000000000     0.000000000000     0.580000000000 ]
     C     [     0.000000000000     0.000000000000    -0.580000000000 ]
     H     [     0.000000000000     0.000000000000    -1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVQZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvqzc2v.out0000644001335200001440000002161710250460755023665 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 05:32:32 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/cc-pvqz.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             8     0     2     2
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      docc = [ 5 0 1 1 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      nuclear repulsion energy =   25.3653876497

                      4411 integrals
      iter     1 energy =  -75.7984057530 delta = 4.47931e-01
                      4491 integrals
      iter     2 energy =  -75.8545168491 delta = 5.31831e-02
                      4407 integrals
      iter     3 energy =  -75.8559621390 delta = 1.02579e-02
                      4501 integrals
      iter     4 energy =  -75.8559903503 delta = 1.56451e-03
                      4502 integrals
      iter     5 energy =  -75.8559904608 delta = 9.04929e-05
                      4503 integrals
      iter     6 energy =  -75.8559904689 delta = 3.78682e-06

      HOMO is     1  B1 =  -0.366169
      LUMO is     2  B2 =   0.414674

      total scf energy =  -75.8559904689

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(SO):            70    20    40    40
        Maximum orthogonalization residual = 6.44946
        Minimum orthogonalization residual = 1.27938e-05
        The number of electrons in the projected density = 13.9964

  docc = [ 5 0 1 1 ]
  nbasis = 170

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = symm2_c2h2scfccpvqzc2v
    restart_file  = symm2_c2h2scfccpvqzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 7338848 bytes
  integral cache = 24428592 bytes
  nuclear repulsion energy =   25.3653876497

             101862521 integrals
  iter     1 energy =  -76.6772200294 delta = 2.65866e-02
             103389290 integrals
  iter     2 energy =  -76.8458170929 delta = 1.22621e-02
             105518071 integrals
  iter     3 energy =  -76.8534149442 delta = 1.13600e-03
             103272067 integrals
  iter     4 energy =  -76.8543318786 delta = 3.43035e-04
             102417092 integrals
  iter     5 energy =  -76.8544465357 delta = 1.44917e-04
             107064580 integrals
  iter     6 energy =  -76.8544493568 delta = 2.18257e-05
             102946466 integrals
  iter     7 energy =  -76.8544496807 delta = 8.19545e-06
             108028176 integrals
  iter     8 energy =  -76.8544496829 delta = 6.12289e-07
             103082094 integrals
  iter     9 energy =  -76.8544496831 delta = 2.04060e-07
             108881168 integrals
  iter    10 energy =  -76.8544496831 delta = 3.38239e-08

  HOMO is     1  B1 =  -0.420420
  LUMO is     6  A1 =   0.131409

  total scf energy =  -76.8544496831

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0130526462
       2   C   0.0000000000   0.0000000000  -0.0622487849
       3   C   0.0000000000   0.0000000000   0.0622487849
       4   H   0.0000000000   0.0000000000  -0.0130526462

  Value of the MolecularEnergy:  -76.8544496831


  Gradient of the MolecularEnergy:
      1   -0.0478395695
      2   -0.0217342770

  Function Parameters:
    value_accuracy    = 6.001151e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.001151e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     1.6500000000]
         2     C [    0.0000000000     0.0000000000     0.5800000000]
         3     C [    0.0000000000     0.0000000000    -0.5800000000]
         4     H [    0.0000000000     0.0000000000    -1.6500000000]
      }
    )
    Atomic Masses:
        1.00783   12.00000   12.00000    1.00783

    Bonds:
      STRE       s1     1.07000    1    2         H-C
      STRE       s2     1.16000    2    3         C-C
      STRE       s3     1.07000    3    4         C-H
    Bends:
      LINIP      b1     0.00000    1    2    3      H-C-C
      LINOP      b2     0.00000    1    2    3      H-C-C
      LINIP      b3     0.00000    2    3    4      C-C-H
      LINOP      b4     0.00000    2    3    4      C-C-H
    Torsions:
      STOR      st1    -0.00000    1    2    3    4   H-C-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 170
    nshell = 48
    nprim  = 72
    name = "cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    H    0.230654  0.767869  0.001283  0.000165  0.000029
      2    C   -0.230654  2.991112  3.227918  0.006697  0.004752  0.000175
      3    C   -0.230654  2.991112  3.227918  0.006697  0.004752  0.000175
      4    H    0.230654  0.767869  0.001283  0.000165  0.000029

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 0 1 1 ]

  The following keywords in "symm2_c2h2scfccpvqzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         719.58 785.55
  NAO:                          1.10   1.11
  calc:                       717.44 783.30
    compute gradient:         252.27 290.19
      nuc rep:                  0.00   0.00
      one electron gradient:    2.20   2.22
      overlap gradient:         0.55   0.55
      two electron gradient:  249.51 287.42
        contribution:         235.14 272.32
          start thread:       235.13 241.32
          stop thread:          0.00  30.99
        setup:                 14.37  15.10
    vector:                   465.17 493.10
      density:                  0.05   0.06
      evals:                    0.29   0.28
      extrap:                   0.21   0.22
      fock:                   463.42 491.37
        accum:                  0.00   0.00
        ao_gmat:              460.71 488.66
          start thread:       460.70 474.37
          stop thread:          0.00  14.28
        init pmax:              0.01   0.01
        local data:             0.08   0.08
        setup:                  1.11   1.10
        sum:                    0.00   0.00
        symm:                   1.33   1.33
  input:                        1.03   1.14
    vector:                     0.06   0.07
      density:                  0.01   0.00
      evals:                    0.00   0.00
      extrap:                   0.00   0.01
      fock:                     0.04   0.05
        accum:                  0.00   0.00
        ao_gmat:                0.02   0.02
          start thread:         0.02   0.02
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.00   0.00
        setup:                  0.02   0.01
        sum:                    0.00   0.00
        symm:                   0.00   0.01

  End Time: Sun Apr  7 05:45:38 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvqzc2v.qci0000644001335200001440000000157210250460755023630 0ustar  cljanssuserstest_basis:
cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
c2h2ns:
  H  0.952627944162883  0.952627944162883  0.952627944162883
  C  0.334863156129983  0.334863156129983  0.334863156129983
  C -0.334863156129983 -0.334863156129983 -0.334863156129983
  H -0.952627944162883 -0.952627944162883 -0.952627944162883

method:
scf
followed:

fzv:

fixed:

test_method:
scf
frequencies:
no
test_molecule_symmetry:
auto   d2h  c2v  cs   c2   ci   c1  
label:
symmetry test series 2
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

test_molecule:
c2h2ns c2h2 c2h2 c2h2 c2h2 c2h2 c2h2
grid:
default
test_molecule_gradient:
no     yes  yes  yes  yes  yes  yes
basis:
cc-pVQZ
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvqzci.in0000644001335200001440000000305410250460755023360 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 2
% molecule specification
molecule: (
  symmetry = CI
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
     C     [     0.000000000000     0.000000000000     0.580000000000 ]
     C     [     0.000000000000     0.000000000000    -0.580000000000 ]
     H     [     0.000000000000     0.000000000000    -1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVQZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvqzci.out0000644001335200001440000002154710250460755023570 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 05:45:38 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/cc-pvqz.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             6     6
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      docc = [ 3 4 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      nuclear repulsion energy =   25.3653876497

                      2503 integrals
      iter     1 energy =  -75.7984057530 delta = 4.66360e-01
                      2552 integrals
      iter     2 energy =  -75.8545168491 delta = 5.32176e-02
                      2501 integrals
      iter     3 energy =  -75.8559619467 delta = 1.03700e-02
                      2557 integrals
      iter     4 energy =  -75.8559903565 delta = 1.63522e-03
                      2558 integrals
      iter     5 energy =  -75.8559904608 delta = 9.35105e-05
                      2559 integrals
      iter     6 energy =  -75.8559904689 delta = 4.30256e-06

      HOMO is     4  Au =  -0.366169
      LUMO is     4  Ag =   0.414674

      total scf energy =  -75.8559904689

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(SO):            85    85
        Maximum orthogonalization residual = 6.44946
        Minimum orthogonalization residual = 1.27938e-05
        The number of electrons in the projected density = 13.9964

  docc = [ 3 4 ]
  nbasis = 170

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = symm2_c2h2scfccpvqzci
    restart_file  = symm2_c2h2scfccpvqzci.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 7338848 bytes
  integral cache = 24428592 bytes
  nuclear repulsion energy =   25.3653876497

              51048529 integrals
  iter     1 energy =  -76.6772200293 delta = 2.68540e-02
              51813455 integrals
  iter     2 energy =  -76.8458170929 delta = 1.24676e-02
              52661968 integrals
  iter     3 energy =  -76.8534127424 delta = 1.18511e-03
              51429543 integrals
  iter     4 energy =  -76.8543319541 delta = 3.61475e-04
              50967386 integrals
  iter     5 energy =  -76.8544465204 delta = 1.51089e-04
              53658604 integrals
  iter     6 energy =  -76.8544493457 delta = 2.21333e-05
              51593865 integrals
  iter     7 energy =  -76.8544496807 delta = 8.72373e-06
              54143678 integrals
  iter     8 energy =  -76.8544496828 delta = 6.24881e-07
              51653383 integrals
  iter     9 energy =  -76.8544496831 delta = 2.08708e-07
              54571315 integrals
  iter    10 energy =  -76.8544496831 delta = 3.42676e-08

  HOMO is     4  Au =  -0.420420
  LUMO is     5  Au =   0.131409

  total scf energy =  -76.8544496831

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H  -0.0000000000   0.0000000000   0.0130526469
       2   C   0.0000000000  -0.0000000000  -0.0622487872
       3   C  -0.0000000000   0.0000000000   0.0622487872
       4   H   0.0000000000  -0.0000000000  -0.0130526469

  Value of the MolecularEnergy:  -76.8544496831


  Gradient of the MolecularEnergy:
      1   -0.0478395713
      2   -0.0217342775

  Function Parameters:
    value_accuracy    = 6.297282e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.297282e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H2
    molecule: (
      symmetry = ci
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     1.6500000000]
         2     C [    0.0000000000     0.0000000000     0.5800000000]
         3     C [    0.0000000000     0.0000000000    -0.5800000000]
         4     H [    0.0000000000     0.0000000000    -1.6500000000]
      }
    )
    Atomic Masses:
        1.00783   12.00000   12.00000    1.00783

    Bonds:
      STRE       s1     1.07000    1    2         H-C
      STRE       s2     1.16000    2    3         C-C
      STRE       s3     1.07000    3    4         C-H
    Bends:
      LINIP      b1     0.00000    1    2    3      H-C-C
      LINOP      b2     0.00000    1    2    3      H-C-C
      LINIP      b3     0.00000    2    3    4      C-C-H
      LINOP      b4     0.00000    2    3    4      C-C-H
    Torsions:
      STOR      st1    -0.00000    1    2    3    4   H-C-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 170
    nshell = 48
    nprim  = 72
    name = "cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    H    0.230654  0.767869  0.001283  0.000165  0.000029
      2    C   -0.230654  2.991112  3.227918  0.006697  0.004752  0.000175
      3    C   -0.230654  2.991112  3.227918  0.006697  0.004752  0.000175
      4    H    0.230654  0.767869  0.001283  0.000165  0.000029

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 3 4 ]

  The following keywords in "symm2_c2h2scfccpvqzci.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         371.26 408.06
  NAO:                          0.97   0.96
  calc:                       369.63 406.39
    compute gradient:         127.16 158.89
      nuc rep:                  0.00   0.00
      one electron gradient:    2.13   2.14
      overlap gradient:         0.50   0.50
      two electron gradient:  124.53 156.26
        contribution:         111.33 143.05
          start thread:       111.31 114.21
          stop thread:          0.00  28.82
        setup:                 13.20  13.21
    vector:                   242.47 247.50
      density:                  0.12   0.11
      evals:                    0.61   0.60
      extrap:                   0.45   0.45
      fock:                   240.11 245.15
        accum:                  0.00   0.00
        ao_gmat:              238.83 243.85
          start thread:       238.81 243.84
          stop thread:          0.00   0.00
        init pmax:              0.02   0.01
        local data:             0.06   0.08
        setup:                  0.49   0.47
        sum:                    0.00   0.00
        symm:                   0.65   0.68
  input:                        0.66   0.70
    vector:                     0.04   0.04
      density:                  0.00   0.00
      evals:                    0.00   0.00
      extrap:                   0.00   0.00
      fock:                     0.03   0.02
        accum:                  0.00   0.00
        ao_gmat:                0.01   0.01
          start thread:         0.01   0.01
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.00   0.00
        setup:                  0.01   0.00
        sum:                    0.00   0.00
        symm:                   0.01   0.01

  End Time: Sun Apr  7 05:52:26 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvqzci.qci0000644001335200001440000000157110250460755023530 0ustar  cljanssuserstest_basis:
cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
c2h2ns:
  H  0.952627944162883  0.952627944162883  0.952627944162883
  C  0.334863156129983  0.334863156129983  0.334863156129983
  C -0.334863156129983 -0.334863156129983 -0.334863156129983
  H -0.952627944162883 -0.952627944162883 -0.952627944162883

method:
scf
followed:

fzv:

fixed:

test_method:
scf
frequencies:
no
test_molecule_symmetry:
auto   d2h  c2v  cs   c2   ci   c1  
label:
symmetry test series 2
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

test_molecule:
c2h2ns c2h2 c2h2 c2h2 c2h2 c2h2 c2h2
grid:
default
test_molecule_gradient:
no     yes  yes  yes  yes  yes  yes
basis:
cc-pVQZ
checkpoint:
no
restart:
no
symmetry:
ci
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvqzcs.in0000644001335200001440000000305410250460755023372 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 2
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
     C     [     0.000000000000     0.000000000000     0.580000000000 ]
     C     [     0.000000000000     0.000000000000    -0.580000000000 ]
     H     [     0.000000000000     0.000000000000    -1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVQZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvqzcs.out0000644001335200001440000002154710250460755023602 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 05:52:26 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/cc-pvqz.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             6     6
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      docc = [ 5 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      nuclear repulsion energy =   25.3653876497

                      2503 integrals
      iter     1 energy =  -75.7984057530 delta = 4.66360e-01
                      2552 integrals
      iter     2 energy =  -75.8545168491 delta = 5.32176e-02
                      2501 integrals
      iter     3 energy =  -75.8559619467 delta = 1.03700e-02
                      2557 integrals
      iter     4 energy =  -75.8559903565 delta = 1.63522e-03
                      2558 integrals
      iter     5 energy =  -75.8559904608 delta = 9.35105e-05
                      2559 integrals
      iter     6 energy =  -75.8559904689 delta = 4.30256e-06

      HOMO is     4  A' =  -0.366169
      LUMO is     3  A" =   0.414674

      total scf energy =  -75.8559904689

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(SO):            85    85
        Maximum orthogonalization residual = 6.44946
        Minimum orthogonalization residual = 1.27938e-05
        The number of electrons in the projected density = 13.9964

  docc = [ 5 2 ]
  nbasis = 170

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = symm2_c2h2scfccpvqzcs
    restart_file  = symm2_c2h2scfccpvqzcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 7338848 bytes
  integral cache = 24428592 bytes
  nuclear repulsion energy =   25.3653876497

              51048529 integrals
  iter     1 energy =  -76.6772200293 delta = 2.68540e-02
              51813455 integrals
  iter     2 energy =  -76.8458170929 delta = 1.24676e-02
              52661968 integrals
  iter     3 energy =  -76.8534127424 delta = 1.18511e-03
              51429543 integrals
  iter     4 energy =  -76.8543319541 delta = 3.61475e-04
              50967386 integrals
  iter     5 energy =  -76.8544465204 delta = 1.51089e-04
              53658604 integrals
  iter     6 energy =  -76.8544493457 delta = 2.21333e-05
              51593865 integrals
  iter     7 energy =  -76.8544496807 delta = 8.72374e-06
              54143678 integrals
  iter     8 energy =  -76.8544496828 delta = 6.24882e-07
              51653383 integrals
  iter     9 energy =  -76.8544496831 delta = 2.08708e-07
              54571315 integrals
  iter    10 energy =  -76.8544496831 delta = 3.42677e-08

  HOMO is     5  A' =  -0.420420
  LUMO is     3  A" =   0.131409

  total scf energy =  -76.8544496831

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000  -0.0000000000   0.0130526469
       2   C  -0.0000000000   0.0000000000  -0.0622487872
       3   C  -0.0000000000   0.0000000000   0.0622487872
       4   H   0.0000000000  -0.0000000000  -0.0130526469

  Value of the MolecularEnergy:  -76.8544496831


  Gradient of the MolecularEnergy:
      1   -0.0478395713
      2   -0.0217342775

  Function Parameters:
    value_accuracy    = 6.299553e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.299553e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H2
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     1.6500000000]
         2     C [    0.0000000000     0.0000000000     0.5800000000]
         3     C [    0.0000000000     0.0000000000    -0.5800000000]
         4     H [    0.0000000000     0.0000000000    -1.6500000000]
      }
    )
    Atomic Masses:
        1.00783   12.00000   12.00000    1.00783

    Bonds:
      STRE       s1     1.07000    1    2         H-C
      STRE       s2     1.16000    2    3         C-C
      STRE       s3     1.07000    3    4         C-H
    Bends:
      LINIP      b1     0.00000    1    2    3      H-C-C
      LINOP      b2     0.00000    1    2    3      H-C-C
      LINIP      b3     0.00000    2    3    4      C-C-H
      LINOP      b4     0.00000    2    3    4      C-C-H
    Torsions:
      STOR      st1    -0.00000    1    2    3    4   H-C-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 170
    nshell = 48
    nprim  = 72
    name = "cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    H    0.230654  0.767869  0.001283  0.000165  0.000029
      2    C   -0.230654  2.991112  3.227918  0.006697  0.004752  0.000175
      3    C   -0.230654  2.991112  3.227918  0.006697  0.004752  0.000175
      4    H    0.230654  0.767869  0.001283  0.000165  0.000029

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 2 ]

  The following keywords in "symm2_c2h2scfccpvqzcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         371.72 411.06
  NAO:                          0.96   0.96
  calc:                       370.10 409.41
    compute gradient:         128.52 161.74
      nuc rep:                  0.00   0.00
      one electron gradient:    2.13   2.12
      overlap gradient:         0.50   0.50
      two electron gradient:  125.89 159.12
        contribution:         112.43 145.68
          start thread:       112.41 118.31
          stop thread:          0.00  27.36
        setup:                 13.46  13.44
    vector:                   241.57 247.67
      density:                  0.11   0.11
      evals:                    0.60   0.59
      extrap:                   0.47   0.45
      fock:                   239.23 245.33
        accum:                  0.00   0.00
        ao_gmat:              237.95 244.03
          start thread:       237.94 244.02
          stop thread:          0.00   0.00
        init pmax:              0.00   0.01
        local data:             0.09   0.08
        setup:                  0.48   0.47
        sum:                    0.00   0.00
        symm:                   0.65   0.67
  input:                        0.66   0.68
    vector:                     0.04   0.04
      density:                  0.00   0.00
      evals:                    0.01   0.00
      extrap:                   0.00   0.00
      fock:                     0.02   0.02
        accum:                  0.00   0.00
        ao_gmat:                0.01   0.01
          start thread:         0.01   0.01
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.00   0.00
        setup:                  0.00   0.00
        sum:                    0.00   0.00
        symm:                   0.01   0.01

  End Time: Sun Apr  7 05:59:17 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvqzcs.qci0000644001335200001440000000157110250460755023542 0ustar  cljanssuserstest_basis:
cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
c2h2ns:
  H  0.952627944162883  0.952627944162883  0.952627944162883
  C  0.334863156129983  0.334863156129983  0.334863156129983
  C -0.334863156129983 -0.334863156129983 -0.334863156129983
  H -0.952627944162883 -0.952627944162883 -0.952627944162883

method:
scf
followed:

fzv:

fixed:

test_method:
scf
frequencies:
no
test_molecule_symmetry:
auto   d2h  c2v  cs   c2   ci   c1  
label:
symmetry test series 2
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

test_molecule:
c2h2ns c2h2 c2h2 c2h2 c2h2 c2h2 c2h2
grid:
default
test_molecule_gradient:
no     yes  yes  yes  yes  yes  yes
basis:
cc-pVQZ
checkpoint:
no
restart:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvqzd2h.in0000644001335200001440000000305510250460755023443 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
     C     [     0.000000000000     0.000000000000     0.580000000000 ]
     C     [     0.000000000000     0.000000000000    -0.580000000000 ]
     H     [     0.000000000000     0.000000000000    -1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVQZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvqzd2h.out0000644001335200001440000002172710250460755023652 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 05:59:17 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/cc-pvqz.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     1     0     4     1     1
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      docc = [ 3 0 0 0 0 2 1 1 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      nuclear repulsion energy =   25.3653876497

                      2503 integrals
      iter     1 energy =  -75.7984057530 delta = 4.66360e-01
                      2552 integrals
      iter     2 energy =  -75.8545168491 delta = 5.32176e-02
                      2501 integrals
      iter     3 energy =  -75.8559619467 delta = 1.03700e-02
                      2557 integrals
      iter     4 energy =  -75.8559903565 delta = 1.63522e-03
                      2558 integrals
      iter     5 energy =  -75.8559904608 delta = 9.35105e-05
                      2559 integrals
      iter     6 energy =  -75.8559904689 delta = 4.30256e-06

      HOMO is     1 B2u =  -0.366169
      LUMO is     1 B2g =   0.414674

      total scf energy =  -75.8559904689

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(SO):            35    10    20    20    10    35    20    20
        Maximum orthogonalization residual = 6.44946
        Minimum orthogonalization residual = 1.27938e-05
        The number of electrons in the projected density = 13.9964

  docc = [ 3 0 0 0 0 2 1 1 ]
  nbasis = 170

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = symm2_c2h2scfccpvqzd2h
    restart_file  = symm2_c2h2scfccpvqzd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 7338848 bytes
  integral cache = 24428592 bytes
  nuclear repulsion energy =   25.3653876497

              51048529 integrals
  iter     1 energy =  -76.6772200293 delta = 2.68531e-02
              51813455 integrals
  iter     2 energy =  -76.8458170929 delta = 1.24657e-02
              52661968 integrals
  iter     3 energy =  -76.8534127459 delta = 1.18510e-03
              51429543 integrals
  iter     4 energy =  -76.8543319541 delta = 3.61470e-04
              50967386 integrals
  iter     5 energy =  -76.8544465204 delta = 1.51088e-04
              53658604 integrals
  iter     6 energy =  -76.8544493458 delta = 2.21336e-05
              51593865 integrals
  iter     7 energy =  -76.8544496807 delta = 8.72340e-06
              54143678 integrals
  iter     8 energy =  -76.8544496828 delta = 6.24878e-07
              51653383 integrals
  iter     9 energy =  -76.8544496831 delta = 2.08707e-07
              54571315 integrals
  iter    10 energy =  -76.8544496831 delta = 3.42698e-08

  HOMO is     1 B3u =  -0.420420
  LUMO is     3 B1u =   0.131409

  total scf energy =  -76.8544496831

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0130526469
       2   C   0.0000000000   0.0000000000  -0.0622487872
       3   C   0.0000000000   0.0000000000   0.0622487872
       4   H   0.0000000000   0.0000000000  -0.0130526469

  Value of the MolecularEnergy:  -76.8544496831


  Gradient of the MolecularEnergy:
      1   -0.0478395713
      2   -0.0217342775

  Function Parameters:
    value_accuracy    = 6.300024e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.300024e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     1.6500000000]
         2     C [    0.0000000000     0.0000000000     0.5800000000]
         3     C [    0.0000000000     0.0000000000    -0.5800000000]
         4     H [    0.0000000000     0.0000000000    -1.6500000000]
      }
    )
    Atomic Masses:
        1.00783   12.00000   12.00000    1.00783

    Bonds:
      STRE       s1     1.07000    1    2         H-C
      STRE       s2     1.16000    2    3         C-C
      STRE       s3     1.07000    3    4         C-H
    Bends:
      LINIP      b1     0.00000    1    2    3      H-C-C
      LINOP      b2     0.00000    1    2    3      H-C-C
      LINIP      b3     0.00000    2    3    4      C-C-H
      LINOP      b4     0.00000    2    3    4      C-C-H
    Torsions:
      STOR      st1    -0.00000    1    2    3    4   H-C-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 170
    nshell = 48
    nprim  = 72
    name = "cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    H    0.230654  0.767869  0.001283  0.000165  0.000029
      2    C   -0.230654  2.991112  3.227918  0.006697  0.004752  0.000175
      3    C   -0.230654  2.991112  3.227918  0.006697  0.004752  0.000175
      4    H    0.230654  0.767869  0.001283  0.000165  0.000029

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 3 0 0 0 0 2 1 1 ]

  The following keywords in "symm2_c2h2scfccpvqzd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         378.33 420.67
  NAO:                          1.26   1.26
  calc:                       375.94 418.28
    compute gradient:         130.23 164.45
      nuc rep:                  0.00   0.00
      one electron gradient:    2.35   2.36
      overlap gradient:         0.62   0.61
      two electron gradient:  127.26 161.48
        contribution:         113.83 148.04
          start thread:       113.81 118.44
          stop thread:          0.00  29.58
        setup:                 13.43  13.44
    vector:                   245.71 253.83
      density:                  0.05   0.02
      evals:                    0.10   0.11
      extrap:                   0.09   0.10
      fock:                   244.29 252.42
        accum:                  0.00   0.00
        ao_gmat:              240.23 248.34
          start thread:       240.22 248.33
          stop thread:          0.00   0.00
        init pmax:              0.01   0.01
        local data:             0.08   0.07
        setup:                  1.79   1.78
        sum:                    0.00   0.00
        symm:                   2.00   2.03
  input:                        1.12   1.12
    vector:                     0.09   0.08
      density:                  0.01   0.00
      evals:                    0.01   0.01
      extrap:                   0.00   0.01
      fock:                     0.06   0.05
        accum:                  0.00   0.00
        ao_gmat:                0.01   0.01
          start thread:         0.01   0.01
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.00   0.00
        setup:                  0.03   0.02
        sum:                    0.00   0.00
        symm:                   0.01   0.02

  End Time: Sun Apr  7 06:06:18 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvqzd2h.qci0000644001335200001440000000157210250460755023613 0ustar  cljanssuserstest_basis:
cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
c2h2ns:
  H  0.952627944162883  0.952627944162883  0.952627944162883
  C  0.334863156129983  0.334863156129983  0.334863156129983
  C -0.334863156129983 -0.334863156129983 -0.334863156129983
  H -0.952627944162883 -0.952627944162883 -0.952627944162883

method:
scf
followed:

fzv:

fixed:

test_method:
scf
frequencies:
no
test_molecule_symmetry:
auto   d2h  c2v  cs   c2   ci   c1  
label:
symmetry test series 2
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

test_molecule:
c2h2ns c2h2 c2h2 c2h2 c2h2 c2h2 c2h2
grid:
default
test_molecule_gradient:
no     yes  yes  yes  yes  yes  yes
basis:
cc-pVQZ
checkpoint:
no
restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvtzc1.in0000644001335200001440000000305410250460755023273 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 2
% molecule specification
molecule: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
     C     [     0.000000000000     0.000000000000     0.580000000000 ]
     C     [     0.000000000000     0.000000000000    -0.580000000000 ]
     H     [     0.000000000000     0.000000000000    -1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVTZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvtzc1.out0000644001335200001440000002131510250460755023474 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:06:18 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/cc-pvtz.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 7 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  docc = [ 7 ]
  nbasis = 88

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = symm2_c2h2scfccpvtzc1
    restart_file  = symm2_c2h2scfccpvtzc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 1679842 bytes
  integral cache = 30257502 bytes
  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):            12
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      nuclear repulsion energy =   25.3653876497

                      4411 integrals
      iter     1 energy =  -75.7984057530 delta = 4.47931e-01
                      4491 integrals
      iter     2 energy =  -75.8545168491 delta = 5.31831e-02
                      4407 integrals
      iter     3 energy =  -75.8559621390 delta = 1.02579e-02
                      4501 integrals
      iter     4 energy =  -75.8559903503 delta = 1.56451e-03
                      4502 integrals
      iter     5 energy =  -75.8559904608 delta = 9.04929e-05
                      4503 integrals
      iter     6 energy =  -75.8559904689 delta = 3.78682e-06

      HOMO is     7   A =  -0.366169
      LUMO is     8   A =   0.414674

      total scf energy =  -75.8559904689

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(SO):            88
        Maximum orthogonalization residual = 5.23373
        Minimum orthogonalization residual = 0.000106527
        The number of electrons in the projected density = 13.9921

  nuclear repulsion energy =   25.3653876497

               7876926 integrals
  iter     1 energy =  -76.7053262006 delta = 4.86468e-02
               7955843 integrals
  iter     2 energy =  -76.8408139283 delta = 1.19236e-02
               7917754 integrals
  iter     3 energy =  -76.8484054830 delta = 2.00520e-03
               8058321 integrals
  iter     4 energy =  -76.8491711507 delta = 5.60876e-04
               7927095 integrals
  iter     5 energy =  -76.8492465016 delta = 2.07576e-04
               8136534 integrals
  iter     6 energy =  -76.8492494561 delta = 5.51936e-05
               8201445 integrals
  iter     7 energy =  -76.8492494645 delta = 1.56973e-06
               7940721 integrals
  iter     8 energy =  -76.8492494653 delta = 8.99389e-07
               7917248 integrals
  iter     9 energy =  -76.8492494654 delta = 2.93579e-07
               8227410 integrals
  iter    10 energy =  -76.8492494654 delta = 2.79222e-08

  HOMO is     7   A =  -0.419551
  LUMO is     8   A =   0.152609

  total scf energy =  -76.8492494654

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H  -0.0000000000  -0.0000000000   0.0131574708
       2   C  -0.0000000000   0.0000000000  -0.0651527355
       3   C   0.0000000000  -0.0000000000   0.0651527355
       4   H   0.0000000000  -0.0000000000  -0.0131574708

  Value of the MolecularEnergy:  -76.8492494654


  Gradient of the MolecularEnergy:
      1   -0.0499236751
      2   -0.0236087335

  Function Parameters:
    value_accuracy    = 4.939839e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.939839e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H2
    molecule: (
      symmetry = c1
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     1.6500000000]
         2     C [    0.0000000000     0.0000000000     0.5800000000]
         3     C [    0.0000000000     0.0000000000    -0.5800000000]
         4     H [    0.0000000000     0.0000000000    -1.6500000000]
      }
    )
    Atomic Masses:
        1.00783   12.00000   12.00000    1.00783

    Bonds:
      STRE       s1     1.07000    1    2         H-C
      STRE       s2     1.16000    2    3         C-C
      STRE       s3     1.07000    3    4         C-H
    Bends:
      LINIP      b1     0.00000    1    2    3      H-C-C
      LINOP      b2     0.00000    1    2    3      H-C-C
      LINIP      b3     0.00000    2    3    4      C-C-H
      LINOP      b4     0.00000    2    3    4      C-C-H
    Torsions:
      STOR      st1    -0.00000    1    2    3    4   H-C-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 88
    nshell = 30
    nprim  = 52
    name = "cc-pVTZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    H    0.226071  0.773408  0.000422  0.000099
      2    C   -0.226071  2.995346  3.220138  0.005857  0.004731
      3    C   -0.226071  2.995346  3.220138  0.005857  0.004731
      4    H    0.226071  0.773408  0.000422  0.000099

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 7 ]

  The following keywords in "symm2_c2h2scfccpvtzc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         42.09 49.51
  NAO:                         0.12  0.12
  calc:                       41.82 49.19
    compute gradient:         16.59 19.95
      nuc rep:                 0.00  0.00
      one electron gradient:   0.35  0.35
      overlap gradient:        0.10  0.11
      two electron gradient:  16.14 19.49
        contribution:         14.34 17.69
          start thread:       14.33 14.78
          stop thread:         0.00  2.90
        setup:                 1.80  1.80
    vector:                   25.23 29.24
      density:                 0.03  0.06
      evals:                   0.33  0.32
      extrap:                  0.25  0.23
      fock:                   24.20 28.20
        accum:                 0.00  0.00
        ao_gmat:              24.15 28.14
          start thread:       24.15 25.39
          stop thread:         0.00  2.75
        init pmax:             0.00  0.00
        local data:            0.03  0.02
        setup:                 0.01  0.00
        sum:                   0.00  0.00
        symm:                  0.00  0.02
      vector:                  0.04  0.05
        density:               0.00  0.00
        evals:                 0.00  0.00
        extrap:                0.01  0.00
        fock:                  0.01  0.03
          accum:               0.00  0.00
          ao_gmat:             0.01  0.02
            start thread:      0.01  0.02
            stop thread:       0.00  0.00
          init pmax:           0.00  0.00
          local data:          0.00  0.00
          setup:               0.00  0.00
          sum:                 0.00  0.00
          symm:                0.00  0.00
  input:                       0.14  0.19

  End Time: Sun Apr  7 06:07:08 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvtzc1.qci0000644001335200001440000000157110250460755023443 0ustar  cljanssuserstest_basis:
cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
c2h2ns:
  H  0.952627944162883  0.952627944162883  0.952627944162883
  C  0.334863156129983  0.334863156129983  0.334863156129983
  C -0.334863156129983 -0.334863156129983 -0.334863156129983
  H -0.952627944162883 -0.952627944162883 -0.952627944162883

method:
scf
followed:

fzv:

fixed:

test_method:
scf
frequencies:
no
test_molecule_symmetry:
auto   d2h  c2v  cs   c2   ci   c1  
label:
symmetry test series 2
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

test_molecule:
c2h2ns c2h2 c2h2 c2h2 c2h2 c2h2 c2h2
grid:
default
test_molecule_gradient:
no     yes  yes  yes  yes  yes  yes
basis:
cc-pVTZ
checkpoint:
no
restart:
no
symmetry:
c1
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvtzc2.in0000644001335200001440000000305410250460755023274 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 2
% molecule specification
molecule: (
  symmetry = C2
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
     C     [     0.000000000000     0.000000000000     0.580000000000 ]
     C     [     0.000000000000     0.000000000000    -0.580000000000 ]
     H     [     0.000000000000     0.000000000000    -1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVTZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvtzc2.out0000644001335200001440000002133710250460755023501 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:07:08 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/cc-pvtz.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             8     4
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      docc = [ 5 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      nuclear repulsion energy =   25.3653876497

                      4411 integrals
      iter     1 energy =  -75.7984057530 delta = 4.47931e-01
                      4491 integrals
      iter     2 energy =  -75.8545168491 delta = 5.31831e-02
                      4407 integrals
      iter     3 energy =  -75.8559621390 delta = 1.02579e-02
                      4501 integrals
      iter     4 energy =  -75.8559903503 delta = 1.56451e-03
                      4502 integrals
      iter     5 energy =  -75.8559904608 delta = 9.04929e-05
                      4503 integrals
      iter     6 energy =  -75.8559904689 delta = 3.78682e-06

      HOMO is     2   B =  -0.366169
      LUMO is     3   B =   0.414674

      total scf energy =  -75.8559904689

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(SO):            48    40
        Maximum orthogonalization residual = 5.23373
        Minimum orthogonalization residual = 0.000106527
        The number of electrons in the projected density = 13.9921

  docc = [ 5 2 ]
  nbasis = 88

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = symm2_c2h2scfccpvtzc2
    restart_file  = symm2_c2h2scfccpvtzc2.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 1679842 bytes
  integral cache = 30257502 bytes
  nuclear repulsion energy =   25.3653876497

               7876926 integrals
  iter     1 energy =  -76.7053262006 delta = 4.86466e-02
               7955843 integrals
  iter     2 energy =  -76.8408139283 delta = 1.19230e-02
               7917754 integrals
  iter     3 energy =  -76.8484055049 delta = 2.00513e-03
               8058321 integrals
  iter     4 energy =  -76.8491711494 delta = 5.60824e-04
               7927095 integrals
  iter     5 energy =  -76.8492465013 delta = 2.07568e-04
               8136534 integrals
  iter     6 energy =  -76.8492494561 delta = 5.51955e-05
               8201445 integrals
  iter     7 energy =  -76.8492494645 delta = 1.56969e-06
               7940721 integrals
  iter     8 energy =  -76.8492494653 delta = 8.99335e-07
               7917248 integrals
  iter     9 energy =  -76.8492494654 delta = 2.93574e-07
               8227410 integrals
  iter    10 energy =  -76.8492494654 delta = 2.79235e-08

  HOMO is     2   B =  -0.419551
  LUMO is     6   A =   0.152609

  total scf energy =  -76.8492494654

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0131574708
       2   C   0.0000000000   0.0000000000  -0.0651527355
       3   C   0.0000000000   0.0000000000   0.0651527355
       4   H   0.0000000000   0.0000000000  -0.0131574708

  Value of the MolecularEnergy:  -76.8492494654


  Gradient of the MolecularEnergy:
      1   -0.0499236750
      2   -0.0236087335

  Function Parameters:
    value_accuracy    = 4.935875e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.935875e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H2
    molecule: (
      symmetry = c2
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     1.6500000000]
         2     C [    0.0000000000     0.0000000000     0.5800000000]
         3     C [    0.0000000000     0.0000000000    -0.5800000000]
         4     H [    0.0000000000     0.0000000000    -1.6500000000]
      }
    )
    Atomic Masses:
        1.00783   12.00000   12.00000    1.00783

    Bonds:
      STRE       s1     1.07000    1    2         H-C
      STRE       s2     1.16000    2    3         C-C
      STRE       s3     1.07000    3    4         C-H
    Bends:
      LINIP      b1     0.00000    1    2    3      H-C-C
      LINOP      b2     0.00000    1    2    3      H-C-C
      LINIP      b3     0.00000    2    3    4      C-C-H
      LINOP      b4     0.00000    2    3    4      C-C-H
    Torsions:
      STOR      st1    -0.00000    1    2    3    4   H-C-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 88
    nshell = 30
    nprim  = 52
    name = "cc-pVTZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    H    0.226071  0.773408  0.000422  0.000099
      2    C   -0.226071  2.995346  3.220138  0.005857  0.004731
      3    C   -0.226071  2.995346  3.220138  0.005857  0.004731
      4    H    0.226071  0.773408  0.000422  0.000099

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 2 ]

  The following keywords in "symm2_c2h2scfccpvtzc2.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         42.86 50.82
  NAO:                         0.21  0.21
  calc:                       42.30 50.21
    compute gradient:         16.93 20.55
      nuc rep:                 0.00  0.00
      one electron gradient:   0.36  0.36
      overlap gradient:        0.10  0.10
      two electron gradient:  16.47 20.08
        contribution:         14.64 18.26
          start thread:       14.63 15.33
          stop thread:         0.00  2.92
        setup:                 1.83  1.83
    vector:                   25.37 29.66
      density:                 0.03  0.02
      evals:                   0.10  0.10
      extrap:                  0.08  0.09
      fock:                   24.92 29.21
        accum:                 0.00  0.00
        ao_gmat:              24.56 28.86
          start thread:       24.55 25.54
          stop thread:         0.00  3.32
        init pmax:             0.01  0.00
        local data:            0.03  0.02
        setup:                 0.13  0.13
        sum:                   0.00  0.00
        symm:                  0.18  0.17
  input:                       0.35  0.40
    vector:                    0.04  0.06
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.00
      fock:                    0.02  0.04
        accum:                 0.00  0.00
        ao_gmat:               0.01  0.03
          start thread:        0.01  0.02
          stop thread:         0.00  0.01
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.01  0.01
        sum:                   0.00  0.00
        symm:                  0.00  0.01

  End Time: Sun Apr  7 06:07:58 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvtzc2.qci0000644001335200001440000000157110250460755023444 0ustar  cljanssuserstest_basis:
cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
c2h2ns:
  H  0.952627944162883  0.952627944162883  0.952627944162883
  C  0.334863156129983  0.334863156129983  0.334863156129983
  C -0.334863156129983 -0.334863156129983 -0.334863156129983
  H -0.952627944162883 -0.952627944162883 -0.952627944162883

method:
scf
followed:

fzv:

fixed:

test_method:
scf
frequencies:
no
test_molecule_symmetry:
auto   d2h  c2v  cs   c2   ci   c1  
label:
symmetry test series 2
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

test_molecule:
c2h2ns c2h2 c2h2 c2h2 c2h2 c2h2 c2h2
grid:
default
test_molecule_gradient:
no     yes  yes  yes  yes  yes  yes
basis:
cc-pVTZ
checkpoint:
no
restart:
no
symmetry:
c2
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvtzc2v.in0000644001335200001440000000305510250460755023463 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 2
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
     C     [     0.000000000000     0.000000000000     0.580000000000 ]
     C     [     0.000000000000     0.000000000000    -0.580000000000 ]
     H     [     0.000000000000     0.000000000000    -1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVTZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvtzc2v.out0000644001335200001440000002140710250460755023665 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:07:59 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/cc-pvtz.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             8     0     2     2
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      docc = [ 5 0 1 1 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      nuclear repulsion energy =   25.3653876497

                      4411 integrals
      iter     1 energy =  -75.7984057530 delta = 4.47931e-01
                      4491 integrals
      iter     2 energy =  -75.8545168491 delta = 5.31831e-02
                      4407 integrals
      iter     3 energy =  -75.8559621390 delta = 1.02579e-02
                      4501 integrals
      iter     4 energy =  -75.8559903503 delta = 1.56451e-03
                      4502 integrals
      iter     5 energy =  -75.8559904608 delta = 9.04929e-05
                      4503 integrals
      iter     6 energy =  -75.8559904689 delta = 3.78682e-06

      HOMO is     1  B1 =  -0.366169
      LUMO is     2  B2 =   0.414674

      total scf energy =  -75.8559904689

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(SO):            40     8    20    20
        Maximum orthogonalization residual = 5.23373
        Minimum orthogonalization residual = 0.000106527
        The number of electrons in the projected density = 13.9921

  docc = [ 5 0 1 1 ]
  nbasis = 88

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = symm2_c2h2scfccpvtzc2v
    restart_file  = symm2_c2h2scfccpvtzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 1679842 bytes
  integral cache = 30257502 bytes
  nuclear repulsion energy =   25.3653876497

               7876926 integrals
  iter     1 energy =  -76.7053262006 delta = 4.86466e-02
               7955843 integrals
  iter     2 energy =  -76.8408139283 delta = 1.19230e-02
               7917754 integrals
  iter     3 energy =  -76.8484055049 delta = 2.00513e-03
               8058321 integrals
  iter     4 energy =  -76.8491711494 delta = 5.60824e-04
               7927095 integrals
  iter     5 energy =  -76.8492465013 delta = 2.07568e-04
               8136534 integrals
  iter     6 energy =  -76.8492494561 delta = 5.51955e-05
               8201445 integrals
  iter     7 energy =  -76.8492494645 delta = 1.56969e-06
               7940721 integrals
  iter     8 energy =  -76.8492494653 delta = 8.99335e-07
               7917248 integrals
  iter     9 energy =  -76.8492494654 delta = 2.93574e-07
               8227410 integrals
  iter    10 energy =  -76.8492494654 delta = 2.79231e-08

  HOMO is     1  B2 =  -0.419551
  LUMO is     6  A1 =   0.152609

  total scf energy =  -76.8492494654

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0131574708
       2   C   0.0000000000   0.0000000000  -0.0651527355
       3   C   0.0000000000   0.0000000000   0.0651527355
       4   H   0.0000000000   0.0000000000  -0.0131574708

  Value of the MolecularEnergy:  -76.8492494654


  Gradient of the MolecularEnergy:
      1   -0.0499236750
      2   -0.0236087335

  Function Parameters:
    value_accuracy    = 4.936691e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.936691e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     1.6500000000]
         2     C [    0.0000000000     0.0000000000     0.5800000000]
         3     C [    0.0000000000     0.0000000000    -0.5800000000]
         4     H [    0.0000000000     0.0000000000    -1.6500000000]
      }
    )
    Atomic Masses:
        1.00783   12.00000   12.00000    1.00783

    Bonds:
      STRE       s1     1.07000    1    2         H-C
      STRE       s2     1.16000    2    3         C-C
      STRE       s3     1.07000    3    4         C-H
    Bends:
      LINIP      b1     0.00000    1    2    3      H-C-C
      LINOP      b2     0.00000    1    2    3      H-C-C
      LINIP      b3     0.00000    2    3    4      C-C-H
      LINOP      b4     0.00000    2    3    4      C-C-H
    Torsions:
      STOR      st1    -0.00000    1    2    3    4   H-C-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 88
    nshell = 30
    nprim  = 52
    name = "cc-pVTZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    H    0.226071  0.773408  0.000422  0.000099
      2    C   -0.226071  2.995346  3.220138  0.005857  0.004731
      3    C   -0.226071  2.995346  3.220138  0.005857  0.004731
      4    H    0.226071  0.773408  0.000422  0.000099

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 0 1 1 ]

  The following keywords in "symm2_c2h2scfccpvtzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         43.50 51.57
  NAO:                         0.24  0.23
  calc:                       42.86 50.85
    compute gradient:         17.11 20.82
      nuc rep:                 0.00  0.00
      one electron gradient:   0.38  0.37
      overlap gradient:        0.11  0.12
      two electron gradient:  16.62 20.33
        contribution:         14.78 18.48
          start thread:       14.76 15.35
          stop thread:         0.00  3.12
        setup:                 1.84  1.86
    vector:                   25.75 30.02
      density:                 0.00  0.02
      evals:                   0.07  0.06
      extrap:                  0.03  0.06
      fock:                   25.36 29.59
        accum:                 0.00  0.00
        ao_gmat:              24.76 29.00
          start thread:       24.75 26.06
          stop thread:         0.00  2.93
        init pmax:             0.00  0.00
        local data:            0.01  0.02
        setup:                 0.23  0.24
        sum:                   0.00  0.00
        symm:                  0.29  0.29
  input:                       0.40  0.49
    vector:                    0.05  0.07
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.01  0.01
      fock:                    0.03  0.05
        accum:                 0.00  0.00
        ao_gmat:               0.01  0.03
          start thread:        0.01  0.02
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.01  0.01
        sum:                   0.00  0.00
        symm:                  0.01  0.01

  End Time: Sun Apr  7 06:08:50 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvtzc2v.qci0000644001335200001440000000157210250460755023633 0ustar  cljanssuserstest_basis:
cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
c2h2ns:
  H  0.952627944162883  0.952627944162883  0.952627944162883
  C  0.334863156129983  0.334863156129983  0.334863156129983
  C -0.334863156129983 -0.334863156129983 -0.334863156129983
  H -0.952627944162883 -0.952627944162883 -0.952627944162883

method:
scf
followed:

fzv:

fixed:

test_method:
scf
frequencies:
no
test_molecule_symmetry:
auto   d2h  c2v  cs   c2   ci   c1  
label:
symmetry test series 2
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

test_molecule:
c2h2ns c2h2 c2h2 c2h2 c2h2 c2h2 c2h2
grid:
default
test_molecule_gradient:
no     yes  yes  yes  yes  yes  yes
basis:
cc-pVTZ
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvtzci.in0000644001335200001440000000305410250460755023363 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 2
% molecule specification
molecule: (
  symmetry = CI
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
     C     [     0.000000000000     0.000000000000     0.580000000000 ]
     C     [     0.000000000000     0.000000000000    -0.580000000000 ]
     H     [     0.000000000000     0.000000000000    -1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVTZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvtzci.out0000644001335200001440000002133710250460755023570 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:08:50 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/cc-pvtz.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             6     6
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      docc = [ 3 4 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      nuclear repulsion energy =   25.3653876497

                      2503 integrals
      iter     1 energy =  -75.7984057530 delta = 4.66360e-01
                      2552 integrals
      iter     2 energy =  -75.8545168491 delta = 5.32176e-02
                      2501 integrals
      iter     3 energy =  -75.8559619467 delta = 1.03700e-02
                      2557 integrals
      iter     4 energy =  -75.8559903565 delta = 1.63522e-03
                      2558 integrals
      iter     5 energy =  -75.8559904608 delta = 9.35105e-05
                      2559 integrals
      iter     6 energy =  -75.8559904689 delta = 4.30256e-06

      HOMO is     4  Au =  -0.366169
      LUMO is     4  Ag =   0.414674

      total scf energy =  -75.8559904689

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(SO):            44    44
        Maximum orthogonalization residual = 5.23373
        Minimum orthogonalization residual = 0.000106527
        The number of electrons in the projected density = 13.9921

  docc = [ 3 4 ]
  nbasis = 88

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = symm2_c2h2scfccpvtzci
    restart_file  = symm2_c2h2scfccpvtzci.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 1679842 bytes
  integral cache = 30257502 bytes
  nuclear repulsion energy =   25.3653876497

               3959899 integrals
  iter     1 energy =  -76.7053262006 delta = 4.94277e-02
               3999990 integrals
  iter     2 energy =  -76.8408139284 delta = 1.25237e-02
               3981063 integrals
  iter     3 energy =  -76.8484057605 delta = 2.12567e-03
               4052614 integrals
  iter     4 energy =  -76.8491718762 delta = 5.90927e-04
               3985846 integrals
  iter     5 energy =  -76.8492465177 delta = 2.16175e-04
               4092038 integrals
  iter     6 energy =  -76.8492494562 delta = 5.72486e-05
               4124661 integrals
  iter     7 energy =  -76.8492494645 delta = 1.61309e-06
               3992612 integrals
  iter     8 energy =  -76.8492494653 delta = 8.97496e-07
               3980700 integrals
  iter     9 energy =  -76.8492494654 delta = 2.97647e-07
               4138031 integrals
  iter    10 energy =  -76.8492494654 delta = 2.92481e-08

  HOMO is     4  Au =  -0.419551
  LUMO is     5  Au =   0.152609

  total scf energy =  -76.8492494654

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H  -0.0000000000   0.0000000000   0.0131574708
       2   C  -0.0000000000  -0.0000000000  -0.0651527355
       3   C   0.0000000000   0.0000000000   0.0651527355
       4   H   0.0000000000  -0.0000000000  -0.0131574708

  Value of the MolecularEnergy:  -76.8492494654


  Gradient of the MolecularEnergy:
      1   -0.0499236751
      2   -0.0236087335

  Function Parameters:
    value_accuracy    = 5.328414e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.328414e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H2
    molecule: (
      symmetry = ci
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     1.6500000000]
         2     C [    0.0000000000     0.0000000000     0.5800000000]
         3     C [    0.0000000000     0.0000000000    -0.5800000000]
         4     H [    0.0000000000     0.0000000000    -1.6500000000]
      }
    )
    Atomic Masses:
        1.00783   12.00000   12.00000    1.00783

    Bonds:
      STRE       s1     1.07000    1    2         H-C
      STRE       s2     1.16000    2    3         C-C
      STRE       s3     1.07000    3    4         C-H
    Bends:
      LINIP      b1     0.00000    1    2    3      H-C-C
      LINOP      b2     0.00000    1    2    3      H-C-C
      LINIP      b3     0.00000    2    3    4      C-C-H
      LINOP      b4     0.00000    2    3    4      C-C-H
    Torsions:
      STOR      st1    -0.00000    1    2    3    4   H-C-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 88
    nshell = 30
    nprim  = 52
    name = "cc-pVTZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    H    0.226071  0.773408  0.000422  0.000099
      2    C   -0.226071  2.995346  3.220138  0.005857  0.004731
      3    C   -0.226071  2.995346  3.220138  0.005857  0.004731
      4    H    0.226071  0.773408  0.000422  0.000099

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 3 4 ]

  The following keywords in "symm2_c2h2scfccpvtzci.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         22.79 25.38
  NAO:                         0.20  0.20
  calc:                       22.31 24.85
    compute gradient:          9.76 11.63
      nuc rep:                 0.00  0.00
      one electron gradient:   0.36  0.37
      overlap gradient:        0.10  0.10
      two electron gradient:   9.30 11.16
        contribution:          7.45  9.31
          start thread:        7.44  7.93
          stop thread:         0.00  1.38
        setup:                 1.85  1.85
    vector:                   12.55 13.21
      density:                 0.05  0.02
      evals:                   0.10  0.10
      extrap:                  0.07  0.09
      fock:                   12.09 12.78
        accum:                 0.00  0.00
        ao_gmat:              11.82 12.49
          start thread:       11.82 12.43
          stop thread:         0.00  0.06
        init pmax:             0.00  0.00
        local data:            0.02  0.02
        setup:                 0.10  0.10
        sum:                   0.00  0.00
        symm:                  0.13  0.15
  input:                       0.27  0.32
    vector:                    0.02  0.04
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.00
      fock:                    0.01  0.02
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.01
          start thread:        0.00  0.01
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.01  0.01

  End Time: Sun Apr  7 06:09:16 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvtzci.qci0000644001335200001440000000157110250460755023533 0ustar  cljanssuserstest_basis:
cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
c2h2ns:
  H  0.952627944162883  0.952627944162883  0.952627944162883
  C  0.334863156129983  0.334863156129983  0.334863156129983
  C -0.334863156129983 -0.334863156129983 -0.334863156129983
  H -0.952627944162883 -0.952627944162883 -0.952627944162883

method:
scf
followed:

fzv:

fixed:

test_method:
scf
frequencies:
no
test_molecule_symmetry:
auto   d2h  c2v  cs   c2   ci   c1  
label:
symmetry test series 2
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

test_molecule:
c2h2ns c2h2 c2h2 c2h2 c2h2 c2h2 c2h2
grid:
default
test_molecule_gradient:
no     yes  yes  yes  yes  yes  yes
basis:
cc-pVTZ
checkpoint:
no
restart:
no
symmetry:
ci
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvtzcs.in0000644001335200001440000000305410250460755023375 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 2
% molecule specification
molecule: (
  symmetry = CS
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
     C     [     0.000000000000     0.000000000000     0.580000000000 ]
     C     [     0.000000000000     0.000000000000    -0.580000000000 ]
     H     [     0.000000000000     0.000000000000    -1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVTZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvtzcs.out0000644001335200001440000002133710250460755023602 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:09:16 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/cc-pvtz.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             6     6
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      docc = [ 5 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      nuclear repulsion energy =   25.3653876497

                      2503 integrals
      iter     1 energy =  -75.7984057530 delta = 4.66360e-01
                      2552 integrals
      iter     2 energy =  -75.8545168491 delta = 5.32176e-02
                      2501 integrals
      iter     3 energy =  -75.8559619467 delta = 1.03700e-02
                      2557 integrals
      iter     4 energy =  -75.8559903565 delta = 1.63522e-03
                      2558 integrals
      iter     5 energy =  -75.8559904608 delta = 9.35105e-05
                      2559 integrals
      iter     6 energy =  -75.8559904689 delta = 4.30256e-06

      HOMO is     4  A' =  -0.366169
      LUMO is     3  A" =   0.414674

      total scf energy =  -75.8559904689

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(SO):            44    44
        Maximum orthogonalization residual = 5.23373
        Minimum orthogonalization residual = 0.000106527
        The number of electrons in the projected density = 13.9921

  docc = [ 5 2 ]
  nbasis = 88

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = symm2_c2h2scfccpvtzcs
    restart_file  = symm2_c2h2scfccpvtzcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 1679842 bytes
  integral cache = 30257502 bytes
  nuclear repulsion energy =   25.3653876497

               3959899 integrals
  iter     1 energy =  -76.7053262006 delta = 4.94277e-02
               3999990 integrals
  iter     2 energy =  -76.8408139284 delta = 1.25237e-02
               3981063 integrals
  iter     3 energy =  -76.8484057605 delta = 2.12567e-03
               4052614 integrals
  iter     4 energy =  -76.8491718762 delta = 5.90927e-04
               3985846 integrals
  iter     5 energy =  -76.8492465177 delta = 2.16175e-04
               4092038 integrals
  iter     6 energy =  -76.8492494562 delta = 5.72486e-05
               4124661 integrals
  iter     7 energy =  -76.8492494645 delta = 1.61309e-06
               3992612 integrals
  iter     8 energy =  -76.8492494653 delta = 8.97496e-07
               3980700 integrals
  iter     9 energy =  -76.8492494654 delta = 2.97646e-07
               4138031 integrals
  iter    10 energy =  -76.8492494654 delta = 2.92488e-08

  HOMO is     5  A' =  -0.419551
  LUMO is     3  A" =   0.152609

  total scf energy =  -76.8492494654

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0131574708
       2   C  -0.0000000000  -0.0000000000  -0.0651527355
       3   C  -0.0000000000  -0.0000000000   0.0651527355
       4   H   0.0000000000   0.0000000000  -0.0131574708

  Value of the MolecularEnergy:  -76.8492494654


  Gradient of the MolecularEnergy:
      1   -0.0499236751
      2   -0.0236087335

  Function Parameters:
    value_accuracy    = 5.328660e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.328660e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H2
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     1.6500000000]
         2     C [    0.0000000000     0.0000000000     0.5800000000]
         3     C [    0.0000000000     0.0000000000    -0.5800000000]
         4     H [    0.0000000000     0.0000000000    -1.6500000000]
      }
    )
    Atomic Masses:
        1.00783   12.00000   12.00000    1.00783

    Bonds:
      STRE       s1     1.07000    1    2         H-C
      STRE       s2     1.16000    2    3         C-C
      STRE       s3     1.07000    3    4         C-H
    Bends:
      LINIP      b1     0.00000    1    2    3      H-C-C
      LINOP      b2     0.00000    1    2    3      H-C-C
      LINIP      b3     0.00000    2    3    4      C-C-H
      LINOP      b4     0.00000    2    3    4      C-C-H
    Torsions:
      STOR      st1    -0.00000    1    2    3    4   H-C-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 88
    nshell = 30
    nprim  = 52
    name = "cc-pVTZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    H    0.226071  0.773408  0.000422  0.000099
      2    C   -0.226071  2.995346  3.220138  0.005857  0.004731
      3    C   -0.226071  2.995346  3.220138  0.005857  0.004731
      4    H    0.226071  0.773408  0.000422  0.000099

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 2 ]

  The following keywords in "symm2_c2h2scfccpvtzcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         22.53 25.21
  NAO:                         0.20  0.20
  calc:                       22.00 24.64
    compute gradient:          9.54 11.58
      nuc rep:                 0.00  0.00
      one electron gradient:   0.36  0.36
      overlap gradient:        0.10  0.10
      two electron gradient:   9.08 11.12
        contribution:          7.28  9.30
          start thread:        7.26  7.47
          stop thread:         0.00  1.82
        setup:                 1.80  1.82
    vector:                   12.46 13.06
      density:                 0.00  0.02
      evals:                   0.10  0.10
      extrap:                  0.09  0.09
      fock:                   12.04 12.62
        accum:                 0.00  0.00
        ao_gmat:              11.74 12.33
          start thread:       11.74 12.25
          stop thread:         0.00  0.08
        init pmax:             0.00  0.00
        local data:            0.03  0.02
        setup:                 0.11  0.10
        sum:                   0.00  0.00
        symm:                  0.14  0.15
  input:                       0.32  0.36
    vector:                    0.04  0.05
      density:                 0.00  0.00
      evals:                   0.01  0.00
      extrap:                  0.00  0.00
      fock:                    0.02  0.03
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.01
          start thread:        0.00  0.01
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.02  0.01

  End Time: Sun Apr  7 06:09:41 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvtzcs.qci0000644001335200001440000000157110250460755023545 0ustar  cljanssuserstest_basis:
cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
c2h2ns:
  H  0.952627944162883  0.952627944162883  0.952627944162883
  C  0.334863156129983  0.334863156129983  0.334863156129983
  C -0.334863156129983 -0.334863156129983 -0.334863156129983
  H -0.952627944162883 -0.952627944162883 -0.952627944162883

method:
scf
followed:

fzv:

fixed:

test_method:
scf
frequencies:
no
test_molecule_symmetry:
auto   d2h  c2v  cs   c2   ci   c1  
label:
symmetry test series 2
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

test_molecule:
c2h2ns c2h2 c2h2 c2h2 c2h2 c2h2 c2h2
grid:
default
test_molecule_gradient:
no     yes  yes  yes  yes  yes  yes
basis:
cc-pVTZ
checkpoint:
no
restart:
no
symmetry:
cs
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvtzd2h.in0000644001335200001440000000305510250460755023446 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 2
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000     1.650000000000 ]
     C     [     0.000000000000     0.000000000000     0.580000000000 ]
     C     [     0.000000000000     0.000000000000    -0.580000000000 ]
     H     [     0.000000000000     0.000000000000    -1.650000000000 ]
  }
)
% basis set specification
basis: (
  name = "cc-pVTZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvtzd2h.out0000644001335200001440000002151710250460755023652 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:09:41 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/cc-pvtz.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     1     0     4     1     1
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      docc = [ 3 0 0 0 0 2 1 1 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      nuclear repulsion energy =   25.3653876497

                      2503 integrals
      iter     1 energy =  -75.7984057530 delta = 4.66360e-01
                      2552 integrals
      iter     2 energy =  -75.8545168491 delta = 5.32176e-02
                      2501 integrals
      iter     3 energy =  -75.8559619467 delta = 1.03700e-02
                      2557 integrals
      iter     4 energy =  -75.8559903565 delta = 1.63522e-03
                      2558 integrals
      iter     5 energy =  -75.8559904608 delta = 9.35105e-05
                      2559 integrals
      iter     6 energy =  -75.8559904689 delta = 4.30256e-06

      HOMO is     1 B2u =  -0.366169
      LUMO is     1 B2g =   0.414674

      total scf energy =  -75.8559904689

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(SO):            20     4    10    10     4    20    10    10
        Maximum orthogonalization residual = 5.23373
        Minimum orthogonalization residual = 0.000106527
        The number of electrons in the projected density = 13.9921

  docc = [ 3 0 0 0 0 2 1 1 ]
  nbasis = 88

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = symm2_c2h2scfccpvtzd2h
    restart_file  = symm2_c2h2scfccpvtzd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 1679842 bytes
  integral cache = 30257502 bytes
  nuclear repulsion energy =   25.3653876497

               3959899 integrals
  iter     1 energy =  -76.7053262006 delta = 4.94275e-02
               3999990 integrals
  iter     2 energy =  -76.8408139284 delta = 1.25227e-02
               3981063 integrals
  iter     3 energy =  -76.8484057838 delta = 2.12558e-03
               4052614 integrals
  iter     4 energy =  -76.8491718744 delta = 5.90851e-04
               3985846 integrals
  iter     5 energy =  -76.8492465173 delta = 2.16162e-04
               4092038 integrals
  iter     6 energy =  -76.8492494562 delta = 5.72509e-05
               4124661 integrals
  iter     7 energy =  -76.8492494645 delta = 1.61304e-06
               3992612 integrals
  iter     8 energy =  -76.8492494653 delta = 8.97450e-07
               3980700 integrals
  iter     9 energy =  -76.8492494654 delta = 2.97641e-07
               4138031 integrals
  iter    10 energy =  -76.8492494654 delta = 2.92532e-08

  HOMO is     1 B3u =  -0.419551
  LUMO is     3 B1u =   0.152609

  total scf energy =  -76.8492494654

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0131574708
       2   C   0.0000000000   0.0000000000  -0.0651527355
       3   C   0.0000000000   0.0000000000   0.0651527355
       4   H   0.0000000000   0.0000000000  -0.0131574708

  Value of the MolecularEnergy:  -76.8492494654


  Gradient of the MolecularEnergy:
      1   -0.0499236751
      2   -0.0236087335

  Function Parameters:
    value_accuracy    = 5.328278e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.328278e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     1.6500000000]
         2     C [    0.0000000000     0.0000000000     0.5800000000]
         3     C [    0.0000000000     0.0000000000    -0.5800000000]
         4     H [    0.0000000000     0.0000000000    -1.6500000000]
      }
    )
    Atomic Masses:
        1.00783   12.00000   12.00000    1.00783

    Bonds:
      STRE       s1     1.07000    1    2         H-C
      STRE       s2     1.16000    2    3         C-C
      STRE       s3     1.07000    3    4         C-H
    Bends:
      LINIP      b1     0.00000    1    2    3      H-C-C
      LINOP      b2     0.00000    1    2    3      H-C-C
      LINIP      b3     0.00000    2    3    4      C-C-H
      LINOP      b4     0.00000    2    3    4      C-C-H
    Torsions:
      STOR      st1    -0.00000    1    2    3    4   H-C-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 88
    nshell = 30
    nprim  = 52
    name = "cc-pVTZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    H    0.226071  0.773408  0.000422  0.000099
      2    C   -0.226071  2.995346  3.220138  0.005857  0.004731
      3    C   -0.226071  2.995346  3.220138  0.005857  0.004731
      4    H    0.226071  0.773408  0.000422  0.000099

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 3 0 0 0 0 2 1 1 ]

  The following keywords in "symm2_c2h2scfccpvtzd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         23.65 26.27
  NAO:                         0.27  0.26
  calc:                       22.93 25.55
    compute gradient:          9.88 12.05
      nuc rep:                 0.00  0.00
      one electron gradient:   0.39  0.39
      overlap gradient:        0.12  0.13
      two electron gradient:   9.37 11.53
        contribution:          7.52  9.70
          start thread:        7.52  7.78
          stop thread:         0.00  1.91
        setup:                 1.85  1.84
    vector:                   13.05 13.49
      density:                 0.02  0.01
      evals:                   0.03  0.03
      extrap:                  0.04  0.04
      fock:                   12.72 13.19
        accum:                 0.00  0.00
        ao_gmat:              11.90 12.33
          start thread:       11.90 12.29
          stop thread:         0.00  0.04
        init pmax:             0.00  0.00
        local data:            0.00  0.02
        setup:                 0.39  0.37
        sum:                   0.00  0.00
        symm:                  0.41  0.43
  input:                       0.45  0.46
    vector:                    0.09  0.09
      density:                 0.00  0.00
      evals:                   0.00  0.01
      extrap:                  0.00  0.01
      fock:                    0.08  0.06
        accum:                 0.00  0.00
        ao_gmat:               0.02  0.01
          start thread:        0.02  0.01
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.01  0.00
        setup:                 0.01  0.02
        sum:                   0.00  0.00
        symm:                  0.03  0.02

  End Time: Sun Apr  7 06:10:07 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvtzd2h.qci0000644001335200001440000000157210250460755023616 0ustar  cljanssuserstest_basis:
cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
c2h2ns:
  H  0.952627944162883  0.952627944162883  0.952627944162883
  C  0.334863156129983  0.334863156129983  0.334863156129983
  C -0.334863156129983 -0.334863156129983 -0.334863156129983
  H -0.952627944162883 -0.952627944162883 -0.952627944162883

method:
scf
followed:

fzv:

fixed:

test_method:
scf
frequencies:
no
test_molecule_symmetry:
auto   d2h  c2v  cs   c2   ci   c1  
label:
symmetry test series 2
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
fzc:

molecule:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

test_molecule:
c2h2ns c2h2 c2h2 c2h2 c2h2 c2h2 c2h2
grid:
default
test_molecule_gradient:
no     yes  yes  yes  yes  yes  yes
basis:
cc-pVTZ
checkpoint:
no
restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_az_c2_scfsto3gauto.in0000644001335200001440000000351510250460755024070 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 3
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     N     [     0.000000000000     0.000000000000    -0.781418210400 ]
     H     [     0.000000000000     0.000000000000    -1.782384397700 ]
     C     [    -0.130523941300    -1.025687712400     0.067764770500 ]
     C     [     0.130523941300     1.025687712400     0.067764770500 ]
     H     [     0.957395332100     1.713565421800    -0.006555228000 ]
     H     [    -0.957395332100    -1.713565421800    -0.006555228000 ]
     H     [     0.651924280300    -1.228575600600     0.765043854000 ]
     H     [    -0.651924280300     1.228575600600     0.765043854000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_az_c2_scfsto3gauto.out0000644001335200001440000002470710250460755024277 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:10:07 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Molecule: setting point group to c2

  IntCoorGen: generated 25 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 18 coordinates
      found 9 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):            11     9
      Maximum orthogonalization residual = 2.39135
      Minimum orthogonalization residual = 0.215104
      docc = [ 7 5 ]
      nbasis = 20

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):            11     9
  Maximum orthogonalization residual = 2.39135
  Minimum orthogonalization residual = 0.215104
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 137940 bytes
      integral cache = 31858700 bytes
      nuclear repulsion energy =   74.8320505232

                     13835 integrals
      iter     1 energy = -130.8664561343 delta = 3.67508e-01
                     14080 integrals
      iter     2 energy = -131.2149843980 delta = 8.13983e-02
                     13783 integrals
      iter     3 energy = -131.2306041769 delta = 2.08743e-02
                     14153 integrals
      iter     4 energy = -131.2314601109 delta = 5.38036e-03
                     13723 integrals
      iter     5 energy = -131.2315284661 delta = 1.30511e-03
                     14320 integrals
      iter     6 energy = -131.2315290763 delta = 1.45464e-04
                     13879 integrals
      iter     7 energy = -131.2315292010 delta = 6.05494e-05
                     13700 integrals
      iter     8 energy = -131.2315292251 delta = 2.71673e-05
                     14355 integrals
      iter     9 energy = -131.2315292281 delta = 1.15154e-05

      HOMO is     7   A =  -0.190839
      LUMO is     6   B =   0.232205

      total scf energy = -131.2315292281

  docc = [ 7 5 ]
  nbasis = 20

  Molecular formula C2H5N

  MPQC options:
    matrixkit     = 
    filename      = symm3_az_c2_scfsto3gauto
    restart_file  = symm3_az_c2_scfsto3gauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 137940 bytes
  integral cache = 31858700 bytes
  nuclear repulsion energy =   74.8320505232

                 13893 integrals
  iter     1 energy = -131.2313967887 delta = 3.71637e-01
                 14327 integrals
  iter     2 energy = -131.2315289585 delta = 9.39433e-05
                 13945 integrals
  iter     3 energy = -131.2315291280 delta = 4.25392e-05
                 13802 integrals
  iter     4 energy = -131.2315291984 delta = 1.73268e-05
                 14361 integrals
  iter     5 energy = -131.2315292081 delta = 8.14081e-06
                 14042 integrals
  iter     6 energy = -131.2315292166 delta = 6.25808e-06
                 14107 integrals
  iter     7 energy = -131.2315292274 delta = 2.00300e-05
                 14365 integrals
  iter     8 energy = -131.2315292281 delta = 5.57721e-08
                 13753 integrals
  iter     9 energy = -131.2315292281 delta = 1.24403e-08

  HOMO is     7   A =  -0.190839
  LUMO is     6   B =   0.232206

  total scf energy = -131.2315292281

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   N   0.0000000000   0.0000000000   0.0144201828
       2   H   0.0000000000  -0.0000000000   0.0346238818
       3   C   0.0062879897  -0.0019624149  -0.0160206198
       4   C  -0.0062879897   0.0019624149  -0.0160206198
       5   H  -0.0021560002  -0.0045985707  -0.0000584084
       6   H   0.0021560002   0.0045985707  -0.0000584084
       7   H  -0.0059831181   0.0020757926  -0.0084430041
       8   H   0.0059831181  -0.0020757926  -0.0084430041

  Value of the MolecularEnergy: -131.2315292281


  Gradient of the MolecularEnergy:
      1    0.0073383802
      2   -0.0008256752
      3    0.0016211500
      4   -0.0096626033
      5   -0.0171344711
      6   -0.0346716231
      7   -0.0356326711
      8    0.0025816051
      9    0.0206331310

  Function Parameters:
    value_accuracy    = 7.171925e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.171925e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H5N
    molecule: (
      symmetry = c2
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.0000000000     0.0000000000    -0.5587672612]
         2     H [    0.0000000000     0.0000000000    -1.5597334485]
         3     C [   -0.1305239413    -1.0256877124     0.2904157197]
         4     C [    0.1305239413     1.0256877124     0.2904157197]
         5     H [    0.9573953321     1.7135654218     0.2160957212]
         6     H [   -0.9573953321    -1.7135654218     0.2160957212]
         7     H [    0.6519242803    -1.2285756006     0.9876948032]
         8     H [   -0.6519242803     1.2285756006     0.9876948032]
      }
    )
    Atomic Masses:
       14.00307    1.00783   12.00000   12.00000    1.00783
        1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.00097    1    2         N-H
      STRE       s2     1.33798    1    3         N-C
      STRE       s3     1.33798    1    4         N-C
      STRE       s4     1.07815    4    5         C-H
      STRE       s5     1.07815    3    6         C-H
      STRE       s6     1.06751    3    7         C-H
      STRE       s7     1.06751    4    8         C-H
    Bends:
      BEND       b1   129.39600    2    1    3      H-N-C
      BEND       b2   129.39600    2    1    4      H-N-C
      BEND       b3   101.20799    3    1    4      C-N-C
      BEND       b4   121.34338    1    4    5      N-C-H
      BEND       b5   121.34338    1    3    6      N-C-H
      BEND       b6   119.25857    1    3    7      N-C-H
      BEND       b7   119.07144    6    3    7      H-C-H
      BEND       b8   119.25857    1    4    8      N-C-H
      BEND       b9   119.07144    5    4    8      H-C-H
    Torsions:
      TORS       t1   127.20357    4    1    3    6   C-N-C-H
      TORS       t2   -59.42067    4    1    3    7   C-N-C-H
      TORS       t3   127.20357    3    1    4    5   C-N-C-H
      TORS       t4   -59.42067    3    1    4    8   C-N-C-H
    Out of Plane:
      OUT        o1     0.00000    2    1    3    4   H-N-C-C
      OUT        o2     5.65411    6    3    1    7   H-C-N-H
      OUT        o3    -5.77605    7    3    1    6   H-C-N-H
      OUT        o4     5.65411    5    4    1    8   H-C-N-H
      OUT        o5    -5.77605    8    4    1    5   H-C-N-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 20
    nshell = 11
    nprim  = 33
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    N   -0.242242  3.286263  3.955979
      2    H    0.195712  0.804288
      3    C   -0.003168  3.041703  2.961465
      4    C   -0.003168  3.041703  2.961465
      5    H    0.007059  0.992941
      6    H    0.007059  0.992941
      7    H    0.019374  0.980626
      8    H    0.019374  0.980626

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 12
    docc = [ 7 5 ]

  The following keywords in "symm3_az_c2_scfsto3gauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.92 1.08
  NAO:                        0.02 0.02
  calc:                       0.56 0.66
    compute gradient:         0.39 0.48
      nuc rep:                0.00 0.00
      one electron gradient:  0.07 0.07
      overlap gradient:       0.01 0.01
      two electron gradient:  0.31 0.39
        contribution:         0.18 0.25
          start thread:       0.18 0.22
          stop thread:        0.00 0.03
        setup:                0.13 0.14
    vector:                   0.16 0.18
      density:                0.01 0.00
      evals:                  0.01 0.01
      extrap:                 0.02 0.01
      fock:                   0.08 0.13
        accum:                0.00 0.00
        ao_gmat:              0.07 0.10
          start thread:       0.07 0.09
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.02
  input:                      0.34 0.39
    vector:                   0.16 0.17
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   0.12 0.13
        accum:                0.00 0.00
        ao_gmat:              0.08 0.09
          start thread:       0.08 0.08
          stop thread:        0.00 0.01
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.02

  End Time: Sun Apr  7 06:10:08 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_az_c2_scfsto3gauto.qci0000644001335200001440000001700610250460755024236 0ustar  cljanssusersh2ostack_c1_:
     O         0.00000000     0.7      0.36937294
     H         0.78397590     0.7     -0.18468647
     H        -0.78397590     0.7     -0.18468647
     O         0.00000000    -0.7      0.36937294
     H         0.78397590    -0.7     -0.18468647
     H        -0.78397590    -0.70010 -0.18468647

ch4_c2v_:
      C     0.0000000000     0.0000000000     0.0000000000
      H    -0.0000000000     0.8978879892     0.6346005682
      H     0.8978879892     0.0000000000    -0.6346005682
      H    -0.0000000000    -0.8978879892     0.6346005682
      H    -0.8978879892    -0.0000000000    -0.6346005682

hcn_c2v_:
      H     0.0000000000     0.0000000000    -0.0206369322
      C     0.0000000000     0.0000000000     1.0582603897
      N     0.0000000000     0.0000000000     2.2403465425

test_molecule_multiplicity:
1               1               1                              1               1               1
                              1               1               3
                              1               1               1
                              1               1               1
                              1               1               1
                              1

frequencies:
no
test_molecule_symmetry:
auto            auto            auto                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto

gradient:
yes
socc:
auto
optimize:
no
docc:
auto
c2h2_c2h_:
      C     0.1000000000     0.0000000000     0.5838473500
      C    -0.1000000000     0.0000000000    -0.5838473500
      H    -0.1000000000     0.0000000000     1.6481778250
      H     0.1000000000     0.0000000000    -1.6481778250

fzc:

grid:
default
test_molecule:
he_d2h_         h2o_c2v_        h2orot_c2v_                            h2ostack_c2v_   h2ostack_c1_    az_c2_
                            c2h4_d2h_       c2h4_d2_        c2h4_c2v_
                            c2h2_d2h_       ch4_c2v_        hno_cs_
                            nh3_cs_         c2h6_c2h_       c2h4f2_c2h_
                            c2h2cl2f2_ci_   ch2nh_cs_       hcn_c2v_
                            c2h2_c2h_

c2h2_d2h_:
      C     0.0000000000     0.0000000000     0.5838473500
      C     0.0000000000     0.0000000000    -0.5838473500
      H     0.0000000000     0.0000000000     1.6481778250
      H     0.0000000000     0.0000000000    -1.6481778250

hno_cs_:
      H     0.0006818551     0.0049963947     0.0000000000
      N     1.0649376841    -0.0108821445     0.0000000000
      O     1.4469604608     1.1545857497     0.0000000000

c2h2cl2f2_ci_:
      C    -0.7649739588    -0.0000000251    -0.0000000000
      C     0.7649739588     0.0000000251     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
     Cl    -1.1648059586    -0.5137883349    -0.8899130700
      F    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
     Cl     1.1648059586     0.5137883349     0.8899130700
      F     1.1648059586     0.5137883349    -0.8899130700

he_d2h_:
    He          0.78397590     0.00000000    -0.18468647

c2h4f2_c2h_:
      C    -0.7649739588    -0.0000000000    -0.0000000000
      C     0.7649739588     0.0000000000     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
      H    -1.1648059586    -0.5137883349    -0.8899130700
      F    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
      H     1.1648059586     0.5137883349     0.8899130700
      F     1.1648059586     0.5137883349    -0.8899130700

basis:
STO-3G
restart:
no
test_basis:
STO-3G
az_c2_:
  N   0.0000000000   0.0000000000  -0.7814182104
  H   0.0000000000   0.0000000000  -1.7823843977
  C  -0.1305239413  -1.0256877124   0.0677647705
  C   0.1305239413   1.0256877124   0.0677647705
  H   0.9573953321   1.7135654218  -0.0065552280
  H  -0.9573953321  -1.7135654218  -0.0065552280
  H   0.6519242803  -1.2285756006   0.7650438540
  H  -0.6519242803   1.2285756006   0.7650438540

c2h4_d2h_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.0000000000     0.9349720000     1.2491900312
      H    -0.0000000000     0.9349720000    -1.2491900312
      H     0.0000000000    -0.9349720000     1.2491900312
      H     0.0000000000    -0.9349720000    -1.2491900312

h2ostack_c2v_:
     O          0.00000000     0.70000000     0.36937294
     H          0.78397590     0.70000000    -0.18468647
     H         -0.78397590     0.70000000    -0.18468647
     O          0.00000000    -0.70000000     0.36937294
     H          0.78397590    -0.70000000    -0.18468647
     H         -0.78397590    -0.70000000    -0.18468647

method:
scf
followed:

fzv:

fixed:

test_method:
scf
c2h4_d2_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.1000000000     0.9349720000     1.2491900312
      H    -0.1000000000    -0.9349720000     1.2491900312
      H     0.1000000000    -0.9349720000    -1.2491900312
      H    -0.1000000000     0.9349720000    -1.2491900312

c2h6_c2h_:
      C    -0.7649739588    -0.0000000251    -0.0000000000
      C     0.7649739588     0.0000000251     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
      H    -1.1648059586    -0.5137883349    -0.8899130700
      H    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
      H     1.1648059586     0.5137883349     0.8899130700
      H     1.1648059586     0.5137883349    -0.8899130700

label:
symmetry test series 3
h2orot_c2v_:
     O          0.0     0.0     0.36937294
     H          0.5    -0.5    -0.18468647
     H         -0.5     0.5    -0.18468647

nh3_cs_:
      N     0.0000000        0.1009222754     0.0000000000
      H     0.9306492374    -0.3249332948     0.0000000000
      H    -0.4653246187    -0.3249331830    -0.8059658816
      H    -0.4653246187    -0.3249331830     0.8059658816

state:
1
molecule:
  N   0.0000000000   0.0000000000  -0.7814182104
  H   0.0000000000   0.0000000000  -1.7823843977
  C  -0.1305239413  -1.0256877124   0.0677647705
  C   0.1305239413   1.0256877124   0.0677647705
  H   0.9573953321   1.7135654218  -0.0065552280
  H  -0.9573953321  -1.7135654218  -0.0065552280
  H   0.6519242803  -1.2285756006   0.7650438540
  H  -0.6519242803   1.2285756006   0.7650438540

h2o_c2v_:
     O          0.00000000     0.00000000     0.36937294 
     H          0.78397590     0.00000000    -0.18468647 
     H         -0.78397590     0.00000000    -0.18468647 

c2h4_c2v_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.0000000000     0.9349720000     1.2491900312
      H     0.0000000000    -0.9349720000     1.2491900312
      H     0.9349720000    -0.0000000000    -1.2491900312
      H    -0.9349720000     0.0000000000    -1.2491900312

ch2nh_cs_:
      C     0.0052528981    -0.0034481158     0.0000000000
      N     1.2911616648    -0.0104742704     0.0000000000
      H    -0.6303987559     0.9005568554     0.0000000000
      H     1.6202353303     0.9675208104     0.0000000000
      H    -0.5232511373    -0.9688452795     0.0000000000

checkpoint:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_c2h2_c2h_scfsto3gauto.in0000644001335200001440000000305510250460755024363 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 3
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     C     [     0.100000000000     0.000000000000     0.583847350000 ]
     C     [    -0.100000000000     0.000000000000    -0.583847350000 ]
     H     [    -0.100000000000     0.000000000000     1.648177825000 ]
     H     [     0.100000000000     0.000000000000    -1.648177825000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_c2h2_c2h_scfsto3gauto.out0000644001335200001440000002077310250460755024572 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:10:08 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Molecule: setting point group to c2h

  IntCoorGen: generated 6 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 3 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             5     1     1     5
      Maximum orthogonalization residual = 2.06091
      Minimum orthogonalization residual = 0.12943
      docc = [ 3 0 1 3 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             5     1     1     5
  Maximum orthogonalization residual = 2.06091
  Minimum orthogonalization residual = 0.12943
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      nuclear repulsion energy =   24.9492901736

                      2502 integrals
      iter     1 energy =  -75.7633251213 delta = 4.59944e-01
                      2552 integrals
      iter     2 energy =  -75.8420202616 delta = 5.71149e-02
                      2501 integrals
      iter     3 energy =  -75.8450609018 delta = 1.45848e-02
                      2557 integrals
      iter     4 energy =  -75.8452365004 delta = 3.98460e-03
                      2499 integrals
      iter     5 energy =  -75.8452462372 delta = 8.44977e-04
                      2558 integrals
      iter     6 energy =  -75.8452468871 delta = 1.81492e-04
                      2559 integrals
      iter     7 energy =  -75.8452468911 delta = 4.55870e-06
                      2501 integrals
      iter     8 energy =  -75.8452468911 delta = 1.01009e-06

      HOMO is     3  Bu =  -0.355807
      LUMO is     4  Ag =   0.359335

      total scf energy =  -75.8452468911

  docc = [ 3 0 1 3 ]
  nbasis = 12

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = symm3_c2h2_c2h_scfsto3gauto
    restart_file  = symm3_c2h2_c2h_scfsto3gauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 52090 bytes
  integral cache = 31946662 bytes
  nuclear repulsion energy =   24.9492901736

                  2502 integrals
  iter     1 energy =  -75.8452241781 delta = 4.60460e-01
                  2559 integrals
  iter     2 energy =  -75.8452468884 delta = 1.18092e-05
                  2518 integrals
  iter     3 energy =  -75.8452468891 delta = 5.49954e-06
                  2501 integrals
  iter     4 energy =  -75.8452468889 delta = 2.30149e-06
                  2559 integrals
  iter     5 energy =  -75.8452468909 delta = 1.15822e-06
                  2518 integrals
  iter     6 energy =  -75.8452468909 delta = 6.04875e-07
                  2543 integrals
  iter     7 energy =  -75.8452468910 delta = 2.28400e-06

  HOMO is     3  Bu =  -0.355807
  LUMO is     4  Ag =   0.359335

  total scf energy =  -75.8452468910

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0444009636   0.0000000000   0.0081087149
       2   C  -0.0444009636   0.0000000000  -0.0081087149
       3   H  -0.0159066360   0.0000000000   0.0110445084
       4   H   0.0159066360   0.0000000000  -0.0110445084

  Value of the MolecularEnergy:  -75.8452468910


  Gradient of the MolecularEnergy:
      1    0.0011041055
      2   -0.0457414733
      3    0.0198036366

  Function Parameters:
    value_accuracy    = 1.359541e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.359541e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H2
    molecule: (
      symmetry = c2h
      symmetry_frame = [
        [ -1.0000000000000000 -0.0000000000000000  0.0000000000000000]
        [  0.0000000000000000 -0.0000000000000000  1.0000000000000000]
        [  0.0000000000000000  1.0000000000000000  0.0000000000000000]]
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.1000000000     0.0000000000     0.5838473500]
         2     C [   -0.1000000000     0.0000000000    -0.5838473500]
         3     H [   -0.1000000000     0.0000000000     1.6481778250]
         4     H [    0.1000000000     0.0000000000    -1.6481778250]
      }
    )
    Atomic Masses:
       12.00000   12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.18470    1    2         C-C
      STRE       s2     1.08296    1    3         C-H
      STRE       s3     1.08296    2    4         C-H
    Bends:
      BEND       b1   159.63839    2    1    3      C-C-H
      BEND       b2   159.63839    1    2    4      C-C-H
    Torsions:
      TORS       t1   180.00000    3    1    2    4   H-C-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 12
    nshell = 6
    nprim  = 18
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    C   -0.078423  3.108370  2.970053
      2    C   -0.078423  3.108370  2.970053
      3    H    0.078423  0.921577
      4    H    0.078423  0.921577

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 3 0 1 3 ]

  The following keywords in "symm3_c2h2_c2h_scfsto3gauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.43 0.43
  NAO:                        0.01 0.01
  calc:                       0.19 0.19
    compute gradient:         0.11 0.11
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.00 0.01
      two electron gradient:  0.09 0.09
        contribution:         0.02 0.03
          start thread:       0.02 0.03
          stop thread:        0.00 0.00
        setup:                0.07 0.06
    vector:                   0.07 0.07
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.03 0.04
        accum:                0.00 0.00
        ao_gmat:              0.00 0.02
          start thread:       0.00 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.22 0.22
    vector:                   0.07 0.07
      density:                0.03 0.00
      evals:                  0.02 0.01
      extrap:                 0.00 0.01
      fock:                   0.01 0.04
        accum:                0.00 0.00
        ao_gmat:              0.01 0.02
          start thread:       0.01 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sun Apr  7 06:10:09 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_c2h2_c2h_scfsto3gauto.qci0000644001335200001440000001655210250460755024537 0ustar  cljanssusersh2ostack_c1_:
     O         0.00000000     0.7      0.36937294
     H         0.78397590     0.7     -0.18468647
     H        -0.78397590     0.7     -0.18468647
     O         0.00000000    -0.7      0.36937294
     H         0.78397590    -0.7     -0.18468647
     H        -0.78397590    -0.70010 -0.18468647

ch4_c2v_:
      C     0.0000000000     0.0000000000     0.0000000000
      H    -0.0000000000     0.8978879892     0.6346005682
      H     0.8978879892     0.0000000000    -0.6346005682
      H    -0.0000000000    -0.8978879892     0.6346005682
      H    -0.8978879892    -0.0000000000    -0.6346005682

hcn_c2v_:
      H     0.0000000000     0.0000000000    -0.0206369322
      C     0.0000000000     0.0000000000     1.0582603897
      N     0.0000000000     0.0000000000     2.2403465425

test_molecule_multiplicity:
1               1               1                              1               1               1
                              1               1               3
                              1               1               1
                              1               1               1
                              1               1               1
                              1

frequencies:
no
test_molecule_symmetry:
auto            auto            auto                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto

gradient:
yes
socc:
auto
optimize:
no
docc:
auto
c2h2_c2h_:
      C     0.1000000000     0.0000000000     0.5838473500
      C    -0.1000000000     0.0000000000    -0.5838473500
      H    -0.1000000000     0.0000000000     1.6481778250
      H     0.1000000000     0.0000000000    -1.6481778250

fzc:

grid:
default
test_molecule:
he_d2h_         h2o_c2v_        h2orot_c2v_                            h2ostack_c2v_   h2ostack_c1_    az_c2_
                            c2h4_d2h_       c2h4_d2_        c2h4_c2v_
                            c2h2_d2h_       ch4_c2v_        hno_cs_
                            nh3_cs_         c2h6_c2h_       c2h4f2_c2h_
                            c2h2cl2f2_ci_   ch2nh_cs_       hcn_c2v_
                            c2h2_c2h_

c2h2_d2h_:
      C     0.0000000000     0.0000000000     0.5838473500
      C     0.0000000000     0.0000000000    -0.5838473500
      H     0.0000000000     0.0000000000     1.6481778250
      H     0.0000000000     0.0000000000    -1.6481778250

hno_cs_:
      H     0.0006818551     0.0049963947     0.0000000000
      N     1.0649376841    -0.0108821445     0.0000000000
      O     1.4469604608     1.1545857497     0.0000000000

c2h2cl2f2_ci_:
      C    -0.7649739588    -0.0000000251    -0.0000000000
      C     0.7649739588     0.0000000251     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
     Cl    -1.1648059586    -0.5137883349    -0.8899130700
      F    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
     Cl     1.1648059586     0.5137883349     0.8899130700
      F     1.1648059586     0.5137883349    -0.8899130700

he_d2h_:
    He          0.78397590     0.00000000    -0.18468647

c2h4f2_c2h_:
      C    -0.7649739588    -0.0000000000    -0.0000000000
      C     0.7649739588     0.0000000000     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
      H    -1.1648059586    -0.5137883349    -0.8899130700
      F    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
      H     1.1648059586     0.5137883349     0.8899130700
      F     1.1648059586     0.5137883349    -0.8899130700

basis:
STO-3G
restart:
no
test_basis:
STO-3G
az_c2_:
  N   0.0000000000   0.0000000000  -0.7814182104
  H   0.0000000000   0.0000000000  -1.7823843977
  C  -0.1305239413  -1.0256877124   0.0677647705
  C   0.1305239413   1.0256877124   0.0677647705
  H   0.9573953321   1.7135654218  -0.0065552280
  H  -0.9573953321  -1.7135654218  -0.0065552280
  H   0.6519242803  -1.2285756006   0.7650438540
  H  -0.6519242803   1.2285756006   0.7650438540

c2h4_d2h_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.0000000000     0.9349720000     1.2491900312
      H    -0.0000000000     0.9349720000    -1.2491900312
      H     0.0000000000    -0.9349720000     1.2491900312
      H     0.0000000000    -0.9349720000    -1.2491900312

h2ostack_c2v_:
     O          0.00000000     0.70000000     0.36937294
     H          0.78397590     0.70000000    -0.18468647
     H         -0.78397590     0.70000000    -0.18468647
     O          0.00000000    -0.70000000     0.36937294
     H          0.78397590    -0.70000000    -0.18468647
     H         -0.78397590    -0.70000000    -0.18468647

method:
scf
followed:

fzv:

fixed:

test_method:
scf
c2h4_d2_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.1000000000     0.9349720000     1.2491900312
      H    -0.1000000000    -0.9349720000     1.2491900312
      H     0.1000000000    -0.9349720000    -1.2491900312
      H    -0.1000000000     0.9349720000    -1.2491900312

c2h6_c2h_:
      C    -0.7649739588    -0.0000000251    -0.0000000000
      C     0.7649739588     0.0000000251     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
      H    -1.1648059586    -0.5137883349    -0.8899130700
      H    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
      H     1.1648059586     0.5137883349     0.8899130700
      H     1.1648059586     0.5137883349    -0.8899130700

label:
symmetry test series 3
h2orot_c2v_:
     O          0.0     0.0     0.36937294
     H          0.5    -0.5    -0.18468647
     H         -0.5     0.5    -0.18468647

nh3_cs_:
      N     0.0000000        0.1009222754     0.0000000000
      H     0.9306492374    -0.3249332948     0.0000000000
      H    -0.4653246187    -0.3249331830    -0.8059658816
      H    -0.4653246187    -0.3249331830     0.8059658816

state:
1
molecule:
      C     0.1000000000     0.0000000000     0.5838473500
      C    -0.1000000000     0.0000000000    -0.5838473500
      H    -0.1000000000     0.0000000000     1.6481778250
      H     0.1000000000     0.0000000000    -1.6481778250

h2o_c2v_:
     O          0.00000000     0.00000000     0.36937294 
     H          0.78397590     0.00000000    -0.18468647 
     H         -0.78397590     0.00000000    -0.18468647 

c2h4_c2v_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.0000000000     0.9349720000     1.2491900312
      H     0.0000000000    -0.9349720000     1.2491900312
      H     0.9349720000    -0.0000000000    -1.2491900312
      H    -0.9349720000     0.0000000000    -1.2491900312

ch2nh_cs_:
      C     0.0052528981    -0.0034481158     0.0000000000
      N     1.2911616648    -0.0104742704     0.0000000000
      H    -0.6303987559     0.9005568554     0.0000000000
      H     1.6202353303     0.9675208104     0.0000000000
      H    -0.5232511373    -0.9688452795     0.0000000000

checkpoint:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_c2h2_d2h_scfsto3gauto.in0000644001335200001440000000305510250460755024364 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 3
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000     0.583847350000 ]
     C     [     0.000000000000     0.000000000000    -0.583847350000 ]
     H     [     0.000000000000     0.000000000000     1.648177825000 ]
     H     [     0.000000000000     0.000000000000    -1.648177825000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_c2h2_d2h_scfsto3gauto.out0000644001335200001440000002022110250460755024557 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:10:09 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Molecule: setting point group to d2h

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     1     0     4     1     1
      Maximum orthogonalization residual = 2.06763
      Minimum orthogonalization residual = 0.119299
      docc = [ 3 0 0 0 0 2 1 1 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     1     1     0     4     1     1
  Maximum orthogonalization residual = 2.06763
  Minimum orthogonalization residual = 0.119299
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      nuclear repulsion energy =   25.2863743352

                      2503 integrals
      iter     1 energy =  -75.7988615343 delta = 4.66458e-01
                      2552 integrals
      iter     2 energy =  -75.8547371311 delta = 5.30434e-02
                      2501 integrals
      iter     3 energy =  -75.8562145548 delta = 1.04535e-02
                      2557 integrals
      iter     4 energy =  -75.8562439025 delta = 1.66565e-03
                      2558 integrals
      iter     5 energy =  -75.8562440029 delta = 9.23029e-05
                      2559 integrals
      iter     6 energy =  -75.8562440093 delta = 4.07013e-06

      HOMO is     1 B2u =  -0.363271
      LUMO is     1 B2g =   0.410708

      total scf energy =  -75.8562440093

  docc = [ 3 0 0 0 0 2 1 1 ]
  nbasis = 12

  Molecular formula C2H2

  MPQC options:
    matrixkit     = 
    filename      = symm3_c2h2_d2h_scfsto3gauto
    restart_file  = symm3_c2h2_d2h_scfsto3gauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 52090 bytes
  integral cache = 31946662 bytes
  nuclear repulsion energy =   25.2863743352

                  2503 integrals
  iter     1 energy =  -75.8562669572 delta = 4.65220e-01
                  2559 integrals
  iter     2 energy =  -75.8562440081 delta = 5.84273e-06
                  2521 integrals
  iter     3 energy =  -75.8562440087 delta = 2.61875e-06
                  2501 integrals
  iter     4 energy =  -75.8562440086 delta = 1.12982e-06
                  2559 integrals
  iter     5 energy =  -75.8562440093 delta = 5.60424e-07
                  2551 integrals
  iter     6 energy =  -75.8562440093 delta = 1.54180e-06

  HOMO is     1 B2u =  -0.363271
  LUMO is     1 B2g =   0.410708

  total scf energy =  -75.8562440093

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.0012211343
       2   C   0.0000000000   0.0000000000   0.0012211343
       3   H   0.0000000000   0.0000000000  -0.0010488596
       4   H   0.0000000000   0.0000000000   0.0010488596

  Value of the MolecularEnergy:  -75.8562440093


  Gradient of the MolecularEnergy:
      1   -0.0005562685
      2   -0.0026539876

  Function Parameters:
    value_accuracy    = 6.907812e-10 (1.000000e-08) (computed)
    gradient_accuracy = 6.907812e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000     0.5838473500]
         2     C [    0.0000000000     0.0000000000    -0.5838473500]
         3     H [    0.0000000000     0.0000000000     1.6481778250]
         4     H [    0.0000000000     0.0000000000    -1.6481778250]
      }
    )
    Atomic Masses:
       12.00000   12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.16769    1    2         C-C
      STRE       s2     1.06433    1    3         C-H
      STRE       s3     1.06433    2    4         C-H
    Bends:
      LINIP      b1     0.00000    2    1    3      C-C-H
      LINOP      b2     0.00000    2    1    3      C-C-H
      LINIP      b3     0.00000    1    2    4      C-C-H
      LINOP      b4     0.00000    1    2    4      C-C-H
    Torsions:
      STOR      st1    -0.00000    3    1    2    4   H-C-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 12
    nshell = 6
    nprim  = 18
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    C   -0.076908  3.073895  3.003012
      2    C   -0.076908  3.073895  3.003012
      3    H    0.076908  0.923092
      4    H    0.076908  0.923092

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 3 0 0 0 0 2 1 1 ]

  The following keywords in "symm3_c2h2_d2h_scfsto3gauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.47 0.48
  NAO:                        0.01 0.01
  calc:                       0.21 0.21
    compute gradient:         0.12 0.11
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  0.09 0.09
        contribution:         0.03 0.03
          start thread:       0.03 0.03
          stop thread:        0.00 0.00
        setup:                0.06 0.06
    vector:                   0.09 0.09
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.00 0.01
      fock:                   0.07 0.05
        accum:                0.00 0.00
        ao_gmat:              0.03 0.02
          start thread:       0.02 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.02
        sum:                  0.00 0.00
        symm:                 0.03 0.02
  input:                      0.24 0.25
    vector:                   0.08 0.09
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.05 0.06
        accum:                0.00 0.00
        ao_gmat:              0.01 0.02
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.02
        sum:                  0.00 0.00
        symm:                 0.04 0.02

  End Time: Sun Apr  7 06:10:09 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_c2h2_d2h_scfsto3gauto.qci0000644001335200001440000001655210250460755024540 0ustar  cljanssusersh2ostack_c1_:
     O         0.00000000     0.7      0.36937294
     H         0.78397590     0.7     -0.18468647
     H        -0.78397590     0.7     -0.18468647
     O         0.00000000    -0.7      0.36937294
     H         0.78397590    -0.7     -0.18468647
     H        -0.78397590    -0.70010 -0.18468647

ch4_c2v_:
      C     0.0000000000     0.0000000000     0.0000000000
      H    -0.0000000000     0.8978879892     0.6346005682
      H     0.8978879892     0.0000000000    -0.6346005682
      H    -0.0000000000    -0.8978879892     0.6346005682
      H    -0.8978879892    -0.0000000000    -0.6346005682

hcn_c2v_:
      H     0.0000000000     0.0000000000    -0.0206369322
      C     0.0000000000     0.0000000000     1.0582603897
      N     0.0000000000     0.0000000000     2.2403465425

test_molecule_multiplicity:
1               1               1                              1               1               1
                              1               1               3
                              1               1               1
                              1               1               1
                              1               1               1
                              1

frequencies:
no
test_molecule_symmetry:
auto            auto            auto                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto

gradient:
yes
socc:
auto
optimize:
no
docc:
auto
c2h2_c2h_:
      C     0.1000000000     0.0000000000     0.5838473500
      C    -0.1000000000     0.0000000000    -0.5838473500
      H    -0.1000000000     0.0000000000     1.6481778250
      H     0.1000000000     0.0000000000    -1.6481778250

fzc:

grid:
default
test_molecule:
he_d2h_         h2o_c2v_        h2orot_c2v_                            h2ostack_c2v_   h2ostack_c1_    az_c2_
                            c2h4_d2h_       c2h4_d2_        c2h4_c2v_
                            c2h2_d2h_       ch4_c2v_        hno_cs_
                            nh3_cs_         c2h6_c2h_       c2h4f2_c2h_
                            c2h2cl2f2_ci_   ch2nh_cs_       hcn_c2v_
                            c2h2_c2h_

c2h2_d2h_:
      C     0.0000000000     0.0000000000     0.5838473500
      C     0.0000000000     0.0000000000    -0.5838473500
      H     0.0000000000     0.0000000000     1.6481778250
      H     0.0000000000     0.0000000000    -1.6481778250

hno_cs_:
      H     0.0006818551     0.0049963947     0.0000000000
      N     1.0649376841    -0.0108821445     0.0000000000
      O     1.4469604608     1.1545857497     0.0000000000

c2h2cl2f2_ci_:
      C    -0.7649739588    -0.0000000251    -0.0000000000
      C     0.7649739588     0.0000000251     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
     Cl    -1.1648059586    -0.5137883349    -0.8899130700
      F    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
     Cl     1.1648059586     0.5137883349     0.8899130700
      F     1.1648059586     0.5137883349    -0.8899130700

he_d2h_:
    He          0.78397590     0.00000000    -0.18468647

c2h4f2_c2h_:
      C    -0.7649739588    -0.0000000000    -0.0000000000
      C     0.7649739588     0.0000000000     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
      H    -1.1648059586    -0.5137883349    -0.8899130700
      F    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
      H     1.1648059586     0.5137883349     0.8899130700
      F     1.1648059586     0.5137883349    -0.8899130700

basis:
STO-3G
restart:
no
test_basis:
STO-3G
az_c2_:
  N   0.0000000000   0.0000000000  -0.7814182104
  H   0.0000000000   0.0000000000  -1.7823843977
  C  -0.1305239413  -1.0256877124   0.0677647705
  C   0.1305239413   1.0256877124   0.0677647705
  H   0.9573953321   1.7135654218  -0.0065552280
  H  -0.9573953321  -1.7135654218  -0.0065552280
  H   0.6519242803  -1.2285756006   0.7650438540
  H  -0.6519242803   1.2285756006   0.7650438540

c2h4_d2h_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.0000000000     0.9349720000     1.2491900312
      H    -0.0000000000     0.9349720000    -1.2491900312
      H     0.0000000000    -0.9349720000     1.2491900312
      H     0.0000000000    -0.9349720000    -1.2491900312

h2ostack_c2v_:
     O          0.00000000     0.70000000     0.36937294
     H          0.78397590     0.70000000    -0.18468647
     H         -0.78397590     0.70000000    -0.18468647
     O          0.00000000    -0.70000000     0.36937294
     H          0.78397590    -0.70000000    -0.18468647
     H         -0.78397590    -0.70000000    -0.18468647

method:
scf
followed:

fzv:

fixed:

test_method:
scf
c2h4_d2_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.1000000000     0.9349720000     1.2491900312
      H    -0.1000000000    -0.9349720000     1.2491900312
      H     0.1000000000    -0.9349720000    -1.2491900312
      H    -0.1000000000     0.9349720000    -1.2491900312

c2h6_c2h_:
      C    -0.7649739588    -0.0000000251    -0.0000000000
      C     0.7649739588     0.0000000251     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
      H    -1.1648059586    -0.5137883349    -0.8899130700
      H    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
      H     1.1648059586     0.5137883349     0.8899130700
      H     1.1648059586     0.5137883349    -0.8899130700

label:
symmetry test series 3
h2orot_c2v_:
     O          0.0     0.0     0.36937294
     H          0.5    -0.5    -0.18468647
     H         -0.5     0.5    -0.18468647

nh3_cs_:
      N     0.0000000        0.1009222754     0.0000000000
      H     0.9306492374    -0.3249332948     0.0000000000
      H    -0.4653246187    -0.3249331830    -0.8059658816
      H    -0.4653246187    -0.3249331830     0.8059658816

state:
1
molecule:
      C     0.0000000000     0.0000000000     0.5838473500
      C     0.0000000000     0.0000000000    -0.5838473500
      H     0.0000000000     0.0000000000     1.6481778250
      H     0.0000000000     0.0000000000    -1.6481778250

h2o_c2v_:
     O          0.00000000     0.00000000     0.36937294 
     H          0.78397590     0.00000000    -0.18468647 
     H         -0.78397590     0.00000000    -0.18468647 

c2h4_c2v_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.0000000000     0.9349720000     1.2491900312
      H     0.0000000000    -0.9349720000     1.2491900312
      H     0.9349720000    -0.0000000000    -1.2491900312
      H    -0.9349720000     0.0000000000    -1.2491900312

ch2nh_cs_:
      C     0.0052528981    -0.0034481158     0.0000000000
      N     1.2911616648    -0.0104742704     0.0000000000
      H    -0.6303987559     0.9005568554     0.0000000000
      H     1.6202353303     0.9675208104     0.0000000000
      H    -0.5232511373    -0.9688452795     0.0000000000

checkpoint:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_c2h2cl2f2_ci_scfsto3gauto.in0000644001335200001440000000351510250460755025134 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 3
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     C     [    -0.764973958800    -0.000000025100    -0.000000000000 ]
     C     [     0.764973958800     0.000000025100     0.000000000000 ]
     H     [    -1.164805974100     1.027586718900    -0.000000000000 ]
    Cl     [    -1.164805958600    -0.513788334900    -0.889913070000 ]
     F     [    -1.164805958600    -0.513788334900     0.889913070000 ]
     H     [     1.164805974100    -1.027586718900     0.000000000000 ]
    Cl     [     1.164805958600     0.513788334900     0.889913070000 ]
     F     [     1.164805958600     0.513788334900    -0.889913070000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_c2h2cl2f2_ci_scfsto3gauto.out0000644001335200001440000002521610250460755025337 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n102
  Start Time: Sun Jan  9 18:54:39 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Molecule: setting point group to ci

  IntCoorGen: generated 33 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 18 coordinates
      found 6 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):            20    20
      Maximum orthogonalization residual = 2.77673
      Minimum orthogonalization residual = 0.0560107
      docc = [ 17 16 ]
      nbasis = 40

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):            20    20
  Maximum orthogonalization residual = 2.77673
  Minimum orthogonalization residual = 0.0560107
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 137120 bytes
      integral cache = 31849760 bytes
      nuclear repulsion energy =  490.4089751480

                    139133 integrals
      iter     1 energy = -1178.0131250848 delta = 4.07502e-01
                    151402 integrals
      iter     2 energy = -1178.7799966997 delta = 8.90178e-02
                    135697 integrals
      iter     3 energy = -1178.8127038249 delta = 2.11682e-02
                    162406 integrals
      iter     4 energy = -1178.8134597206 delta = 3.53402e-03
                    132818 integrals
      iter     5 energy = -1178.8134719926 delta = 3.86554e-04
                    167071 integrals
      iter     6 energy = -1178.8134724500 delta = 7.24968e-05
                    139358 integrals
      iter     7 energy = -1178.8134725324 delta = 2.84805e-05
                    169203 integrals
      iter     8 energy = -1178.8134725016 delta = 2.65532e-06

      HOMO is    17  Ag =  -0.278027
      LUMO is    17  Au =   0.534310

      total scf energy = -1178.8134725016

  docc = [ 17 16 ]
  nbasis = 40

  Molecular formula C2H2Cl2F2

  MPQC options:
    matrixkit     = 
    filename      = symm3_c2h2cl2f2_ci_scfsto3gauto
    restart_file  = symm3_c2h2cl2f2_ci_scfsto3gauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 137120 bytes
  integral cache = 31849760 bytes
  nuclear repulsion energy =  490.4089751480

                140684 integrals
  iter     1 energy = -1178.8134102872 delta = 4.22952e-01
                168051 integrals
  iter     2 energy = -1178.8134724733 delta = 2.45399e-05
                143731 integrals
  iter     3 energy = -1178.8134724858 delta = 1.04666e-05
                137915 integrals
  iter     4 energy = -1178.8134724794 delta = 4.81881e-06
                169203 integrals
  iter     5 energy = -1178.8134724994 delta = 2.27179e-06
                145874 integrals
  iter     6 energy = -1178.8134724991 delta = 1.79676e-06
                151917 integrals
  iter     7 energy = -1178.8134724996 delta = 5.25373e-06

  HOMO is    17  Ag =  -0.278027
  LUMO is    17  Au =   0.534310

  total scf energy = -1178.8134724996

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C  -0.9334170748  -1.2988204883  -1.3107848867
       2   C   0.9334170748   1.2988204883   1.3107848867
       3   H  -0.0530334794  -0.0495036142  -0.0370735586
       4  Cl   0.8956266977   1.1503025087   2.1958640035
       5   F   0.1999178754   0.2822111568  -0.7664240453
       6   H   0.0530334794   0.0495036142   0.0370735586
       7  Cl  -0.8956266977  -1.1503025087  -2.1958640035
       8   F  -0.1999178753  -0.2822111568   0.7664240453
Value of the MolecularEnergy: -1178.8134724996


  Gradient of the MolecularEnergy:
      1   0.5133346706
      2   1.0983959849
      3  -1.7097870349
      4  -0.4986889125
      5   1.1626662483
      6  -0.4116981711

  Function Parameters:
    value_accuracy    = 5.992376e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.992376e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H2Cl2F2
    molecule: (
      symmetry = ci
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [   -0.7649739588    -0.0000000251    -0.0000000000]
         2     C [    0.7649739588     0.0000000251     0.0000000000]
         3     H [   -1.1648059741     1.0275867189    -0.0000000000]
         4    Cl [   -1.1648059586    -0.5137883349    -0.8899130700]
         5     F [   -1.1648059586    -0.5137883349     0.8899130700]
         6     H [    1.1648059741    -1.0275867189     0.0000000000]
         7    Cl [    1.1648059586     0.5137883349     0.8899130700]
         8     F [    1.1648059586     0.5137883349    -0.8899130700]
      }
    )
    Atomic Masses:
       12.00000   12.00000    1.00783   34.96885   18.99840
        1.00783   34.96885   18.99840

    Bonds:
      STRE       s1     1.52995    1    2         C-C
      STRE       s2     1.10263    1    3         C-H
      STRE       s3     1.10263    1    4         C-Cl
      STRE       s4     1.10263    1    5         C-F
      STRE       s5     1.77983    4    5         Cl-F
      STRE       s6     1.10263    2    6         C-H
      STRE       s7     1.10263    2    7         C-Cl
      STRE       s8     1.10263    2    8         C-F
      STRE       s9     1.77983    7    8         Cl-F
    Bends:
      BEND       b1   111.26091    2    1    3      C-C-H
      BEND       b2   111.26101    2    1    4      C-C-Cl
      BEND       b3   107.62357    3    1    4      H-C-Cl
      BEND       b4    36.18806    1    5    4      C-F-Cl
      BEND       b5   111.26101    2    1    5      C-C-F
      BEND       b6   107.62357    3    1    5      H-C-F
      BEND       b7   107.62389    4    1    5      Cl-C-F
      BEND       b8    36.18806    1    4    5      C-Cl-F
      BEND       b9   111.26091    1    2    6      C-C-H
      BEND      b10   111.26101    1    2    7      C-C-Cl
      BEND      b11   107.62357    6    2    7      H-C-Cl
      BEND      b12    36.18806    2    8    7      C-F-Cl
      BEND      b13   111.26101    1    2    8      C-C-F
      BEND      b14   107.62357    6    2    8      H-C-F
      BEND      b15   107.62389    7    2    8      Cl-C-F
      BEND      b16    36.18806    2    7    8      C-Cl-F
    Torsions:
      TORS       t1   180.00000    4    1    2    7   Cl-C-C-Cl
      TORS       t2   -59.99969    5    1    2    7   F-C-C-Cl
      TORS       t3    59.99969    4    1    2    8   Cl-C-C-F
      TORS       t4   180.00000    5    1    2    8   F-C-C-F
      TORS       t5   122.13192    2    1    4    5   C-C-Cl-F
      TORS       t6  -122.13192    2    1    5    4   C-C-F-Cl
      TORS       t7  -122.13192    1    2    7    8   C-C-Cl-F
      TORS       t8   122.13192    1    2    8    7   C-C-F-Cl

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 40
    nshell = 16
    nprim  = 48
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    C   -0.163149  2.905325  3.257823
      2    C   -0.163149  2.905325  3.257823
      3    H    0.054848  0.945152
      4   Cl    0.261084  5.600589  11.138328
      5    F   -0.152783  3.788425  5.364358
      6    H    0.054848  0.945152
      7   Cl    0.261084  5.600589  11.138328
      8    F   -0.152783  3.788425  5.364358

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 33
    docc = [ 17 16 ]

  The following keywords in "symm3_c2h2cl2f2_ci_scfsto3gauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         2.08 2.08
  NAO:                        0.02 0.03
  calc:                       1.58 1.57
    compute gradient:         1.19 1.19
      nuc rep:                0.00 0.00
      one electron gradient:  0.09 0.10
      overlap gradient:       0.03 0.03
      two electron gradient:  1.07 1.07
        contribution:         0.95 0.95
          start thread:       0.95 0.95
          stop thread:        0.00 0.00
        setup:                0.12 0.12
    vector:                   0.38 0.38
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.34 0.33
        accum:                0.00 0.00
        ao_gmat:              0.31 0.30
          start thread:       0.30 0.30
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.03 0.01
  input:                      0.47 0.48
    vector:                   0.38 0.38
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.34 0.35
        accum:                0.00 0.00
        ao_gmat:              0.31 0.32
          start thread:       0.31 0.32
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:54:41 2005

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_c2h2cl2f2_ci_scfsto3gauto.qci0000644001335200001440000001712610250460755025305 0ustar  cljanssusersh2ostack_c1_:
     O         0.00000000     0.7      0.36937294
     H         0.78397590     0.7     -0.18468647
     H        -0.78397590     0.7     -0.18468647
     O         0.00000000    -0.7      0.36937294
     H         0.78397590    -0.7     -0.18468647
     H        -0.78397590    -0.70010 -0.18468647

ch4_c2v_:
      C     0.0000000000     0.0000000000     0.0000000000
      H    -0.0000000000     0.8978879892     0.6346005682
      H     0.8978879892     0.0000000000    -0.6346005682
      H    -0.0000000000    -0.8978879892     0.6346005682
      H    -0.8978879892    -0.0000000000    -0.6346005682

hcn_c2v_:
      H     0.0000000000     0.0000000000    -0.0206369322
      C     0.0000000000     0.0000000000     1.0582603897
      N     0.0000000000     0.0000000000     2.2403465425

test_molecule_multiplicity:
1               1               1                              1               1               1
                              1               1               3
                              1               1               1
                              1               1               1
                              1               1               1
                              1

frequencies:
no
test_molecule_symmetry:
auto            auto            auto                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto

gradient:
yes
socc:
auto
optimize:
no
docc:
auto
c2h2_c2h_:
      C     0.1000000000     0.0000000000     0.5838473500
      C    -0.1000000000     0.0000000000    -0.5838473500
      H    -0.1000000000     0.0000000000     1.6481778250
      H     0.1000000000     0.0000000000    -1.6481778250

fzc:

grid:
default
test_molecule:
he_d2h_         h2o_c2v_        h2orot_c2v_                            h2ostack_c2v_   h2ostack_c1_    az_c2_
                            c2h4_d2h_       c2h4_d2_        c2h4_c2v_
                            c2h2_d2h_       ch4_c2v_        hno_cs_
                            nh3_cs_         c2h6_c2h_       c2h4f2_c2h_
                            c2h2cl2f2_ci_   ch2nh_cs_       hcn_c2v_
                            c2h2_c2h_

c2h2_d2h_:
      C     0.0000000000     0.0000000000     0.5838473500
      C     0.0000000000     0.0000000000    -0.5838473500
      H     0.0000000000     0.0000000000     1.6481778250
      H     0.0000000000     0.0000000000    -1.6481778250

hno_cs_:
      H     0.0006818551     0.0049963947     0.0000000000
      N     1.0649376841    -0.0108821445     0.0000000000
      O     1.4469604608     1.1545857497     0.0000000000

c2h2cl2f2_ci_:
      C    -0.7649739588    -0.0000000251    -0.0000000000
      C     0.7649739588     0.0000000251     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
     Cl    -1.1648059586    -0.5137883349    -0.8899130700
      F    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
     Cl     1.1648059586     0.5137883349     0.8899130700
      F     1.1648059586     0.5137883349    -0.8899130700

he_d2h_:
    He          0.78397590     0.00000000    -0.18468647

c2h4f2_c2h_:
      C    -0.7649739588    -0.0000000000    -0.0000000000
      C     0.7649739588     0.0000000000     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
      H    -1.1648059586    -0.5137883349    -0.8899130700
      F    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
      H     1.1648059586     0.5137883349     0.8899130700
      F     1.1648059586     0.5137883349    -0.8899130700

basis:
STO-3G
restart:
no
test_basis:
STO-3G
az_c2_:
  N   0.0000000000   0.0000000000  -0.7814182104
  H   0.0000000000   0.0000000000  -1.7823843977
  C  -0.1305239413  -1.0256877124   0.0677647705
  C   0.1305239413   1.0256877124   0.0677647705
  H   0.9573953321   1.7135654218  -0.0065552280
  H  -0.9573953321  -1.7135654218  -0.0065552280
  H   0.6519242803  -1.2285756006   0.7650438540
  H  -0.6519242803   1.2285756006   0.7650438540

c2h4_d2h_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.0000000000     0.9349720000     1.2491900312
      H    -0.0000000000     0.9349720000    -1.2491900312
      H     0.0000000000    -0.9349720000     1.2491900312
      H     0.0000000000    -0.9349720000    -1.2491900312

h2ostack_c2v_:
     O          0.00000000     0.70000000     0.36937294
     H          0.78397590     0.70000000    -0.18468647
     H         -0.78397590     0.70000000    -0.18468647
     O          0.00000000    -0.70000000     0.36937294
     H          0.78397590    -0.70000000    -0.18468647
     H         -0.78397590    -0.70000000    -0.18468647

method:
scf
followed:

fzv:

fixed:

test_method:
scf
c2h4_d2_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.1000000000     0.9349720000     1.2491900312
      H    -0.1000000000    -0.9349720000     1.2491900312
      H     0.1000000000    -0.9349720000    -1.2491900312
      H    -0.1000000000     0.9349720000    -1.2491900312

c2h6_c2h_:
      C    -0.7649739588    -0.0000000251    -0.0000000000
      C     0.7649739588     0.0000000251     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
      H    -1.1648059586    -0.5137883349    -0.8899130700
      H    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
      H     1.1648059586     0.5137883349     0.8899130700
      H     1.1648059586     0.5137883349    -0.8899130700

label:
symmetry test series 3
h2orot_c2v_:
     O          0.0     0.0     0.36937294
     H          0.5    -0.5    -0.18468647
     H         -0.5     0.5    -0.18468647

nh3_cs_:
      N     0.0000000        0.1009222754     0.0000000000
      H     0.9306492374    -0.3249332948     0.0000000000
      H    -0.4653246187    -0.3249331830    -0.8059658816
      H    -0.4653246187    -0.3249331830     0.8059658816

state:
1
molecule:
      C    -0.7649739588    -0.0000000251    -0.0000000000
      C     0.7649739588     0.0000000251     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
     Cl    -1.1648059586    -0.5137883349    -0.8899130700
      F    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
     Cl     1.1648059586     0.5137883349     0.8899130700
      F     1.1648059586     0.5137883349    -0.8899130700

h2o_c2v_:
     O          0.00000000     0.00000000     0.36937294 
     H          0.78397590     0.00000000    -0.18468647 
     H         -0.78397590     0.00000000    -0.18468647 

c2h4_c2v_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.0000000000     0.9349720000     1.2491900312
      H     0.0000000000    -0.9349720000     1.2491900312
      H     0.9349720000    -0.0000000000    -1.2491900312
      H    -0.9349720000     0.0000000000    -1.2491900312

ch2nh_cs_:
      C     0.0052528981    -0.0034481158     0.0000000000
      N     1.2911616648    -0.0104742704     0.0000000000
      H    -0.6303987559     0.9005568554     0.0000000000
      H     1.6202353303     0.9675208104     0.0000000000
      H    -0.5232511373    -0.9688452795     0.0000000000

checkpoint:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_c2h4_c2v_scfsto3gauto.in0000644001335200001440000000330110250460755024375 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 3
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     C     [    -0.000000000000     0.000000000000     0.675426031200 ]
     C     [    -0.000000000000    -0.000000000000    -0.675426031200 ]
     H     [     0.000000000000     0.934972000000     1.249190031200 ]
     H     [     0.000000000000    -0.934972000000     1.249190031200 ]
     H     [     0.934972000000    -0.000000000000    -1.249190031200 ]
     H     [    -0.934972000000     0.000000000000    -1.249190031200 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_c2h4_c2v_scfsto3gauto.out0000644001335200001440000002031710250460755024604 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:10:14 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Molecule: setting point group to c2v

  IntCoorGen: generated 19 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 12 coordinates
      found 3 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             8     0     3     3
      Maximum orthogonalization residual = 2.2447
      Minimum orthogonalization residual = 0.200099
      docc = [ 5 0 1 1 ]
      socc = [ 0 0 1 1 ]

  HSOSSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             8     0     3     3
  Maximum orthogonalization residual = 2.2447
  Minimum orthogonalization residual = 0.200099
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =   32.9302384373

      iter     1 energy =  -76.6894939611 delta = 4.03273e-01
      iter     2 energy =  -76.9712865439 delta = 8.81243e-02
      iter     3 energy =  -76.9930583232 delta = 2.42564e-02
      iter     4 energy =  -76.9944144735 delta = 8.92864e-03
      iter     5 energy =  -76.9946260897 delta = 1.89712e-03
      iter     6 energy =  -76.9946432871 delta = 7.45705e-04
      iter     7 energy =  -76.9946448473 delta = 1.88910e-04
      iter     8 energy =  -76.9946448699 delta = 4.14946e-05
      iter     9 energy =  -76.9946449244 delta = 9.85636e-06
      iter    10 energy =  -76.9946449246 delta = 2.45233e-06

      HOMO is     2  B2 =  -0.006152
      LUMO is     6  A1 =   0.660146

      total scf energy =  -76.9946449246

  docc = [ 5 0 1 1 ]
  socc = [ 0 0 1 1 ]

  Molecular formula C2H4

  MPQC options:
    matrixkit     = 
    filename      = symm3_c2h4_c2v_scfsto3gauto
    restart_file  = symm3_c2h4_c2v_scfsto3gauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =   32.9302384373

  iter     1 energy =  -76.9945673087 delta = 4.03614e-01
  iter     2 energy =  -76.9946449193 delta = 1.58752e-05
  iter     3 energy =  -76.9946449200 delta = 5.13995e-06
  iter     4 energy =  -76.9946449196 delta = 3.16011e-06
  iter     5 energy =  -76.9946449265 delta = 2.35958e-06
  iter     6 energy =  -76.9946449242 delta = 6.95864e-08
  iter     7 energy =  -76.9946449247 delta = 4.59841e-06
  iter     8 energy =  -76.9946449247 delta = 7.33878e-07
  iter     9 energy =  -76.9946449247 delta = 1.16797e-07
  iter    10 energy =  -76.9946449247 delta = 2.00739e-08

  HOMO is     2  B2 =  -0.006153
  LUMO is     6  A1 =   0.660146

  total scf energy =  -76.9946449247

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.1514783355
       2   C   0.0000000000   0.0000000000   0.1514783355
       3   H  -0.0000000000   0.0123388987   0.0029520125
       4   H  -0.0000000000  -0.0123388987   0.0029520125
       5   H   0.0123388987  -0.0000000000  -0.0029520125
       6   H  -0.0123388987  -0.0000000000  -0.0029520125

  Value of the MolecularEnergy:  -76.9946449247


  Gradient of the MolecularEnergy:
      1   -0.1031755932
      2    0.0015204056
      3   -0.1059010726

  Function Parameters:
    value_accuracy    = 3.257027e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.257027e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H4
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000     0.6754260312]
         2     C [    0.0000000000     0.0000000000    -0.6754260312]
         3     H [   -0.0000000000     0.9349720000     1.2491900312]
         4     H [   -0.0000000000    -0.9349720000     1.2491900312]
         5     H [    0.9349720000     0.0000000000    -1.2491900312]
         6     H [   -0.9349720000    -0.0000000000    -1.2491900312]
      }
    )
    Atomic Masses:
       12.00000   12.00000    1.00783    1.00783    1.00783
        1.00783

    Bonds:
      STRE       s1     1.35085    1    2         C-C
      STRE       s2     1.09699    1    3         C-H
      STRE       s3     1.09699    1    4         C-H
      STRE       s4     1.09699    2    5         C-H
      STRE       s5     1.09699    2    6         C-H
    Bends:
      BEND       b1   121.53618    2    1    3      C-C-H
      BEND       b2   121.53618    2    1    4      C-C-H
      BEND       b3   116.92764    3    1    4      H-C-H
      BEND       b4   121.53618    1    2    5      C-C-H
      BEND       b5   121.53618    1    2    6      C-C-H
      BEND       b6   116.92764    5    2    6      H-C-H
    Torsions:
      TORS       t1    90.00000    3    1    2    5   H-C-C-H
      TORS       t2   -90.00000    4    1    2    5   H-C-C-H
      TORS       t3   -90.00000    3    1    2    6   H-C-C-H
      TORS       t4    90.00000    4    1    2    6   H-C-C-H
    Out of Plane:
      OUT        o1     0.00000    3    1    2    4   H-C-C-H
      OUT        o2    -0.00000    4    1    2    3   H-C-C-H
      OUT        o3     0.00000    5    2    1    6   H-C-C-H
      OUT        o4    -0.00000    6    2    1    5   H-C-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 14
    nshell = 8
    nprim  = 24
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    C   -0.043824  3.100131  2.943693
      2    C   -0.043824  3.100131  2.943693
      3    H    0.021912  0.978088
      4    H    0.021912  0.978088
      5    H    0.021912  0.978088
      6    H    0.021912  0.978088

  SCF Parameters:
    maxiter = 100
    density_reset_frequency = 10
    level_shift = 0.250000

  HSOSSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    nsocc = 2
    docc = [ 5 0 1 1 ]
    socc = [ 0 0 1 1 ]

                               CPU Wall
mpqc:                         0.72 0.75
  NAO:                        0.02 0.01
  calc:                       0.38 0.36
    compute gradient:         0.19 0.18
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.01 0.01
      two electron gradient:  0.15 0.14
    vector:                   0.19 0.17
      density:                0.00 0.01
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   0.15 0.12
        start thread:         0.05 0.04
        stop thread:          0.00 0.00
  input:                      0.32 0.37
    vector:                   0.17 0.18
      density:                0.00 0.01
      evals:                  0.01 0.01
      extrap:                 0.03 0.02
      fock:                   0.10 0.12
        start thread:         0.03 0.04
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:10:15 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_c2h4_c2v_scfsto3gauto.qci0000644001335200001440000001674010250460755024556 0ustar  cljanssusersh2ostack_c1_:
     O         0.00000000     0.7      0.36937294
     H         0.78397590     0.7     -0.18468647
     H        -0.78397590     0.7     -0.18468647
     O         0.00000000    -0.7      0.36937294
     H         0.78397590    -0.7     -0.18468647
     H        -0.78397590    -0.70010 -0.18468647

ch4_c2v_:
      C     0.0000000000     0.0000000000     0.0000000000
      H    -0.0000000000     0.8978879892     0.6346005682
      H     0.8978879892     0.0000000000    -0.6346005682
      H    -0.0000000000    -0.8978879892     0.6346005682
      H    -0.8978879892    -0.0000000000    -0.6346005682

hcn_c2v_:
      H     0.0000000000     0.0000000000    -0.0206369322
      C     0.0000000000     0.0000000000     1.0582603897
      N     0.0000000000     0.0000000000     2.2403465425

test_molecule_multiplicity:
1               1               1                              1               1               1
                              1               1               3
                              1               1               1
                              1               1               1
                              1               1               1
                              1

frequencies:
no
test_molecule_symmetry:
auto            auto            auto                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto

gradient:
yes
socc:
auto
optimize:
no
docc:
auto
c2h2_c2h_:
      C     0.1000000000     0.0000000000     0.5838473500
      C    -0.1000000000     0.0000000000    -0.5838473500
      H    -0.1000000000     0.0000000000     1.6481778250
      H     0.1000000000     0.0000000000    -1.6481778250

fzc:

grid:
default
test_molecule:
he_d2h_         h2o_c2v_        h2orot_c2v_                            h2ostack_c2v_   h2ostack_c1_    az_c2_
                            c2h4_d2h_       c2h4_d2_        c2h4_c2v_
                            c2h2_d2h_       ch4_c2v_        hno_cs_
                            nh3_cs_         c2h6_c2h_       c2h4f2_c2h_
                            c2h2cl2f2_ci_   ch2nh_cs_       hcn_c2v_
                            c2h2_c2h_

c2h2_d2h_:
      C     0.0000000000     0.0000000000     0.5838473500
      C     0.0000000000     0.0000000000    -0.5838473500
      H     0.0000000000     0.0000000000     1.6481778250
      H     0.0000000000     0.0000000000    -1.6481778250

hno_cs_:
      H     0.0006818551     0.0049963947     0.0000000000
      N     1.0649376841    -0.0108821445     0.0000000000
      O     1.4469604608     1.1545857497     0.0000000000

c2h2cl2f2_ci_:
      C    -0.7649739588    -0.0000000251    -0.0000000000
      C     0.7649739588     0.0000000251     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
     Cl    -1.1648059586    -0.5137883349    -0.8899130700
      F    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
     Cl     1.1648059586     0.5137883349     0.8899130700
      F     1.1648059586     0.5137883349    -0.8899130700

he_d2h_:
    He          0.78397590     0.00000000    -0.18468647

c2h4f2_c2h_:
      C    -0.7649739588    -0.0000000000    -0.0000000000
      C     0.7649739588     0.0000000000     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
      H    -1.1648059586    -0.5137883349    -0.8899130700
      F    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
      H     1.1648059586     0.5137883349     0.8899130700
      F     1.1648059586     0.5137883349    -0.8899130700

basis:
STO-3G
restart:
no
test_basis:
STO-3G
az_c2_:
  N   0.0000000000   0.0000000000  -0.7814182104
  H   0.0000000000   0.0000000000  -1.7823843977
  C  -0.1305239413  -1.0256877124   0.0677647705
  C   0.1305239413   1.0256877124   0.0677647705
  H   0.9573953321   1.7135654218  -0.0065552280
  H  -0.9573953321  -1.7135654218  -0.0065552280
  H   0.6519242803  -1.2285756006   0.7650438540
  H  -0.6519242803   1.2285756006   0.7650438540

c2h4_d2h_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.0000000000     0.9349720000     1.2491900312
      H    -0.0000000000     0.9349720000    -1.2491900312
      H     0.0000000000    -0.9349720000     1.2491900312
      H     0.0000000000    -0.9349720000    -1.2491900312

h2ostack_c2v_:
     O          0.00000000     0.70000000     0.36937294
     H          0.78397590     0.70000000    -0.18468647
     H         -0.78397590     0.70000000    -0.18468647
     O          0.00000000    -0.70000000     0.36937294
     H          0.78397590    -0.70000000    -0.18468647
     H         -0.78397590    -0.70000000    -0.18468647

method:
scf
followed:

fzv:

fixed:

test_method:
scf
c2h4_d2_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.1000000000     0.9349720000     1.2491900312
      H    -0.1000000000    -0.9349720000     1.2491900312
      H     0.1000000000    -0.9349720000    -1.2491900312
      H    -0.1000000000     0.9349720000    -1.2491900312

c2h6_c2h_:
      C    -0.7649739588    -0.0000000251    -0.0000000000
      C     0.7649739588     0.0000000251     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
      H    -1.1648059586    -0.5137883349    -0.8899130700
      H    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
      H     1.1648059586     0.5137883349     0.8899130700
      H     1.1648059586     0.5137883349    -0.8899130700

label:
symmetry test series 3
h2orot_c2v_:
     O          0.0     0.0     0.36937294
     H          0.5    -0.5    -0.18468647
     H         -0.5     0.5    -0.18468647

nh3_cs_:
      N     0.0000000        0.1009222754     0.0000000000
      H     0.9306492374    -0.3249332948     0.0000000000
      H    -0.4653246187    -0.3249331830    -0.8059658816
      H    -0.4653246187    -0.3249331830     0.8059658816

state:
3
molecule:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.0000000000     0.9349720000     1.2491900312
      H     0.0000000000    -0.9349720000     1.2491900312
      H     0.9349720000    -0.0000000000    -1.2491900312
      H    -0.9349720000     0.0000000000    -1.2491900312

h2o_c2v_:
     O          0.00000000     0.00000000     0.36937294 
     H          0.78397590     0.00000000    -0.18468647 
     H         -0.78397590     0.00000000    -0.18468647 

c2h4_c2v_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.0000000000     0.9349720000     1.2491900312
      H     0.0000000000    -0.9349720000     1.2491900312
      H     0.9349720000    -0.0000000000    -1.2491900312
      H    -0.9349720000     0.0000000000    -1.2491900312

ch2nh_cs_:
      C     0.0052528981    -0.0034481158     0.0000000000
      N     1.2911616648    -0.0104742704     0.0000000000
      H    -0.6303987559     0.9005568554     0.0000000000
      H     1.6202353303     0.9675208104     0.0000000000
      H    -0.5232511373    -0.9688452795     0.0000000000

checkpoint:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_c2h4_d2_scfsto3gauto.in0000644001335200001440000000327510250460755024222 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 3
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     C     [    -0.000000000000     0.000000000000     0.675426031200 ]
     C     [    -0.000000000000    -0.000000000000    -0.675426031200 ]
     H     [     0.100000000000     0.934972000000     1.249190031200 ]
     H     [    -0.100000000000    -0.934972000000     1.249190031200 ]
     H     [     0.100000000000    -0.934972000000    -1.249190031200 ]
     H     [    -0.100000000000     0.934972000000    -1.249190031200 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_c2h4_d2_scfsto3gauto.out0000644001335200001440000002260410250460755024420 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:10:15 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Molecule: setting point group to d2

  IntCoorGen: generated 19 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 12 coordinates
      found 3 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     4     3     3
      Maximum orthogonalization residual = 2.24398
      Minimum orthogonalization residual = 0.199719
      docc = [ 3 2 1 2 ]
      nbasis = 14

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     4     3     3
  Maximum orthogonalization residual = 2.24398
  Minimum orthogonalization residual = 0.199719
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 80376 bytes
      integral cache = 31917944 bytes
      nuclear repulsion energy =   32.8853334439

                      2821 integrals
      iter     1 energy =  -76.8426211537 delta = 4.15531e-01
                      2810 integrals
      iter     2 energy =  -77.0585317986 delta = 1.01892e-01
                      2832 integrals
      iter     3 energy =  -77.0652804182 delta = 1.95406e-02
                      2814 integrals
      iter     4 energy =  -77.0655031076 delta = 3.91955e-03
                      2883 integrals
      iter     5 energy =  -77.0655166798 delta = 5.16048e-04
                      2886 integrals
      iter     6 energy =  -77.0655167615 delta = 4.17395e-05
                      2811 integrals
      iter     7 energy =  -77.0655167736 delta = 1.32069e-05
                      2886 integrals
      iter     8 energy =  -77.0655167690 delta = 2.13564e-06

      HOMO is     2  B3 =  -0.313624
      LUMO is     2  B2 =   0.310250

      total scf energy =  -77.0655167690

  docc = [ 3 2 1 2 ]
  nbasis = 14

  Molecular formula C2H4

  MPQC options:
    matrixkit     = 
    filename      = symm3_c2h4_d2_scfsto3gauto
    restart_file  = symm3_c2h4_d2_scfsto3gauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 80376 bytes
  integral cache = 31917944 bytes
  nuclear repulsion energy =   32.8853334439

                  2822 integrals
  iter     1 energy =  -77.0653840538 delta = 4.14789e-01
                  2886 integrals
  iter     2 energy =  -77.0655167490 delta = 3.36552e-05
                  2827 integrals
  iter     3 energy =  -77.0655167575 delta = 1.67101e-05
                  2824 integrals
  iter     4 energy =  -77.0655167600 delta = 6.15869e-06
                  2886 integrals
  iter     5 energy =  -77.0655167679 delta = 2.95593e-06
                  2827 integrals
  iter     6 energy =  -77.0655167676 delta = 1.77640e-06
                  2829 integrals
  iter     7 energy =  -77.0655167675 delta = 6.34906e-06

  HOMO is     2  B3 =  -0.313624
  LUMO is     2  B2 =   0.310250

  total scf energy =  -77.0655167675

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C  -0.0000000000  -0.0000000000   0.0514517266
       2   C  -0.0000000000  -0.0000000000  -0.0514517266
       3   H   0.0122955736   0.0144145354   0.0071785474
       4   H  -0.0122955736  -0.0144145354   0.0071785474
       5   H   0.0122955736  -0.0144145354  -0.0071785474
       6   H  -0.0122955736   0.0144145354  -0.0071785474

  Value of the MolecularEnergy:  -77.0655167675


  Gradient of the MolecularEnergy:
      1    0.0309164156
      2    0.0424524055
      3    0.0525797427

  Function Parameters:
    value_accuracy    = 1.079393e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.079393e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H4
    molecule: (
      symmetry = d2
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000     0.6754260312]
         2     C [    0.0000000000     0.0000000000    -0.6754260312]
         3     H [    0.1000000000     0.9349720000     1.2491900312]
         4     H [   -0.1000000000    -0.9349720000     1.2491900312]
         5     H [    0.1000000000    -0.9349720000    -1.2491900312]
         6     H [   -0.1000000000     0.9349720000    -1.2491900312]
      }
    )
    Atomic Masses:
       12.00000   12.00000    1.00783    1.00783    1.00783
        1.00783

    Bonds:
      STRE       s1     1.35085    1    2         C-C
      STRE       s2     1.10153    1    3         C-H
      STRE       s3     1.10153    1    4         C-H
      STRE       s4     1.10153    2    5         C-H
      STRE       s5     1.10153    2    6         C-H
    Bends:
      BEND       b1   121.39111    2    1    3      C-C-H
      BEND       b2   121.39111    2    1    4      C-C-H
      BEND       b3   117.21779    3    1    4      H-C-H
      BEND       b4   121.39111    1    2    5      C-C-H
      BEND       b5   121.39111    1    2    6      C-C-H
      BEND       b6   117.21779    5    2    6      H-C-H
    Torsions:
      TORS       t1   167.79027    3    1    2    5   H-C-C-H
      TORS       t2   -12.20973    4    1    2    5   H-C-C-H
      TORS       t3   -12.20973    3    1    2    6   H-C-C-H
      TORS       t4   167.79027    4    1    2    6   H-C-C-H
    Out of Plane:
      OUT        o1    -0.00000    3    1    2    4   H-C-C-H
      OUT        o2     0.00000    4    1    2    3   H-C-C-H
      OUT        o3    -0.00000    5    2    1    6   H-C-C-H
      OUT        o4     0.00000    6    2    1    5   H-C-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 14
    nshell = 8
    nprim  = 24
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    C   -0.066463  3.099368  2.967095
      2    C   -0.066463  3.099368  2.967095
      3    H    0.033232  0.966768
      4    H    0.033232  0.966768
      5    H    0.033232  0.966768
      6    H    0.033232  0.966768

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 8
    docc = [ 3 2 1 2 ]

  The following keywords in "symm3_c2h4_d2_scfsto3gauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.48 0.50
  NAO:                        0.01 0.01
  calc:                       0.22 0.24
    compute gradient:         0.14 0.15
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.00 0.01
      two electron gradient:  0.11 0.12
        contribution:         0.04 0.04
          start thread:       0.04 0.04
          stop thread:        0.00 0.00
        setup:                0.07 0.07
    vector:                   0.07 0.08
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.04 0.05
        accum:                0.00 0.00
        ao_gmat:              0.01 0.02
          start thread:       0.01 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.24 0.24
    vector:                   0.09 0.09
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.00 0.01
      fock:                   0.07 0.05
        accum:                0.00 0.00
        ao_gmat:              0.03 0.02
          start thread:       0.03 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01

  End Time: Sun Apr  7 06:10:16 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_c2h4_d2_scfsto3gauto.qci0000644001335200001440000001674010250460755024371 0ustar  cljanssusersh2ostack_c1_:
     O         0.00000000     0.7      0.36937294
     H         0.78397590     0.7     -0.18468647
     H        -0.78397590     0.7     -0.18468647
     O         0.00000000    -0.7      0.36937294
     H         0.78397590    -0.7     -0.18468647
     H        -0.78397590    -0.70010 -0.18468647

ch4_c2v_:
      C     0.0000000000     0.0000000000     0.0000000000
      H    -0.0000000000     0.8978879892     0.6346005682
      H     0.8978879892     0.0000000000    -0.6346005682
      H    -0.0000000000    -0.8978879892     0.6346005682
      H    -0.8978879892    -0.0000000000    -0.6346005682

hcn_c2v_:
      H     0.0000000000     0.0000000000    -0.0206369322
      C     0.0000000000     0.0000000000     1.0582603897
      N     0.0000000000     0.0000000000     2.2403465425

test_molecule_multiplicity:
1               1               1                              1               1               1
                              1               1               3
                              1               1               1
                              1               1               1
                              1               1               1
                              1

frequencies:
no
test_molecule_symmetry:
auto            auto            auto                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto

gradient:
yes
socc:
auto
optimize:
no
docc:
auto
c2h2_c2h_:
      C     0.1000000000     0.0000000000     0.5838473500
      C    -0.1000000000     0.0000000000    -0.5838473500
      H    -0.1000000000     0.0000000000     1.6481778250
      H     0.1000000000     0.0000000000    -1.6481778250

fzc:

grid:
default
test_molecule:
he_d2h_         h2o_c2v_        h2orot_c2v_                            h2ostack_c2v_   h2ostack_c1_    az_c2_
                            c2h4_d2h_       c2h4_d2_        c2h4_c2v_
                            c2h2_d2h_       ch4_c2v_        hno_cs_
                            nh3_cs_         c2h6_c2h_       c2h4f2_c2h_
                            c2h2cl2f2_ci_   ch2nh_cs_       hcn_c2v_
                            c2h2_c2h_

c2h2_d2h_:
      C     0.0000000000     0.0000000000     0.5838473500
      C     0.0000000000     0.0000000000    -0.5838473500
      H     0.0000000000     0.0000000000     1.6481778250
      H     0.0000000000     0.0000000000    -1.6481778250

hno_cs_:
      H     0.0006818551     0.0049963947     0.0000000000
      N     1.0649376841    -0.0108821445     0.0000000000
      O     1.4469604608     1.1545857497     0.0000000000

c2h2cl2f2_ci_:
      C    -0.7649739588    -0.0000000251    -0.0000000000
      C     0.7649739588     0.0000000251     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
     Cl    -1.1648059586    -0.5137883349    -0.8899130700
      F    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
     Cl     1.1648059586     0.5137883349     0.8899130700
      F     1.1648059586     0.5137883349    -0.8899130700

he_d2h_:
    He          0.78397590     0.00000000    -0.18468647

c2h4f2_c2h_:
      C    -0.7649739588    -0.0000000000    -0.0000000000
      C     0.7649739588     0.0000000000     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
      H    -1.1648059586    -0.5137883349    -0.8899130700
      F    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
      H     1.1648059586     0.5137883349     0.8899130700
      F     1.1648059586     0.5137883349    -0.8899130700

basis:
STO-3G
restart:
no
test_basis:
STO-3G
az_c2_:
  N   0.0000000000   0.0000000000  -0.7814182104
  H   0.0000000000   0.0000000000  -1.7823843977
  C  -0.1305239413  -1.0256877124   0.0677647705
  C   0.1305239413   1.0256877124   0.0677647705
  H   0.9573953321   1.7135654218  -0.0065552280
  H  -0.9573953321  -1.7135654218  -0.0065552280
  H   0.6519242803  -1.2285756006   0.7650438540
  H  -0.6519242803   1.2285756006   0.7650438540

c2h4_d2h_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.0000000000     0.9349720000     1.2491900312
      H    -0.0000000000     0.9349720000    -1.2491900312
      H     0.0000000000    -0.9349720000     1.2491900312
      H     0.0000000000    -0.9349720000    -1.2491900312

h2ostack_c2v_:
     O          0.00000000     0.70000000     0.36937294
     H          0.78397590     0.70000000    -0.18468647
     H         -0.78397590     0.70000000    -0.18468647
     O          0.00000000    -0.70000000     0.36937294
     H          0.78397590    -0.70000000    -0.18468647
     H         -0.78397590    -0.70000000    -0.18468647

method:
scf
followed:

fzv:

fixed:

test_method:
scf
c2h4_d2_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.1000000000     0.9349720000     1.2491900312
      H    -0.1000000000    -0.9349720000     1.2491900312
      H     0.1000000000    -0.9349720000    -1.2491900312
      H    -0.1000000000     0.9349720000    -1.2491900312

c2h6_c2h_:
      C    -0.7649739588    -0.0000000251    -0.0000000000
      C     0.7649739588     0.0000000251     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
      H    -1.1648059586    -0.5137883349    -0.8899130700
      H    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
      H     1.1648059586     0.5137883349     0.8899130700
      H     1.1648059586     0.5137883349    -0.8899130700

label:
symmetry test series 3
h2orot_c2v_:
     O          0.0     0.0     0.36937294
     H          0.5    -0.5    -0.18468647
     H         -0.5     0.5    -0.18468647

nh3_cs_:
      N     0.0000000        0.1009222754     0.0000000000
      H     0.9306492374    -0.3249332948     0.0000000000
      H    -0.4653246187    -0.3249331830    -0.8059658816
      H    -0.4653246187    -0.3249331830     0.8059658816

state:
1
molecule:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.1000000000     0.9349720000     1.2491900312
      H    -0.1000000000    -0.9349720000     1.2491900312
      H     0.1000000000    -0.9349720000    -1.2491900312
      H    -0.1000000000     0.9349720000    -1.2491900312

h2o_c2v_:
     O          0.00000000     0.00000000     0.36937294 
     H          0.78397590     0.00000000    -0.18468647 
     H         -0.78397590     0.00000000    -0.18468647 

c2h4_c2v_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.0000000000     0.9349720000     1.2491900312
      H     0.0000000000    -0.9349720000     1.2491900312
      H     0.9349720000    -0.0000000000    -1.2491900312
      H    -0.9349720000     0.0000000000    -1.2491900312

ch2nh_cs_:
      C     0.0052528981    -0.0034481158     0.0000000000
      N     1.2911616648    -0.0104742704     0.0000000000
      H    -0.6303987559     0.9005568554     0.0000000000
      H     1.6202353303     0.9675208104     0.0000000000
      H    -0.5232511373    -0.9688452795     0.0000000000

checkpoint:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_c2h4_d2h_scfsto3gauto.in0000644001335200001440000000327510250460756024373 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 3
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     C     [    -0.000000000000     0.000000000000     0.675426031200 ]
     C     [    -0.000000000000    -0.000000000000    -0.675426031200 ]
     H     [     0.000000000000     0.934972000000     1.249190031200 ]
     H     [    -0.000000000000     0.934972000000    -1.249190031200 ]
     H     [     0.000000000000    -0.934972000000     1.249190031200 ]
     H     [     0.000000000000    -0.934972000000    -1.249190031200 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_c2h4_d2h_scfsto3gauto.out0000644001335200001440000002255610250460756024577 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:10:16 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Molecule: setting point group to d2h

  IntCoorGen: generated 19 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 12 coordinates
      found 3 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2     0     4     2     1
      Maximum orthogonalization residual = 2.24851
      Minimum orthogonalization residual = 0.199244
      docc = [ 3 0 0 1 0 2 1 1 ]
      nbasis = 14

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     1     2     0     4     2     1
  Maximum orthogonalization residual = 2.24851
  Minimum orthogonalization residual = 0.199244
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 80376 bytes
      integral cache = 31917944 bytes
      nuclear repulsion energy =   32.9441716914

                      2821 integrals
      iter     1 energy =  -76.8505428273 delta = 4.15154e-01
                      2810 integrals
      iter     2 energy =  -77.0633139659 delta = 1.01227e-01
                      2832 integrals
      iter     3 energy =  -77.0699065908 delta = 1.93403e-02
                      2814 integrals
      iter     4 energy =  -77.0701150010 delta = 3.83981e-03
                      2883 integrals
      iter     5 energy =  -77.0701275947 delta = 4.81766e-04
                      2886 integrals
      iter     6 energy =  -77.0701275910 delta = 1.29288e-05
                      2812 integrals
      iter     7 energy =  -77.0701275937 delta = 1.75561e-06

      HOMO is     1 B3u =  -0.318321
      LUMO is     1 B2g =   0.314304

      total scf energy =  -77.0701275937

  docc = [ 3 0 0 1 0 2 1 1 ]
  nbasis = 14

  Molecular formula C2H4

  MPQC options:
    matrixkit     = 
    filename      = symm3_c2h4_d2h_scfsto3gauto
    restart_file  = symm3_c2h4_d2h_scfsto3gauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 80376 bytes
  integral cache = 31917944 bytes
  nuclear repulsion energy =   32.9441716914

                  2822 integrals
  iter     1 energy =  -77.0699939246 delta = 4.14440e-01
                  2886 integrals
  iter     2 energy =  -77.0701275707 delta = 3.39394e-05
                  2827 integrals
  iter     3 energy =  -77.0701275792 delta = 1.68460e-05
                  2824 integrals
  iter     4 energy =  -77.0701275819 delta = 6.20267e-06
                  2886 integrals
  iter     5 energy =  -77.0701275899 delta = 2.97630e-06
                  2827 integrals
  iter     6 energy =  -77.0701275896 delta = 1.85779e-06
                  2829 integrals
  iter     7 energy =  -77.0701275895 delta = 6.35695e-06

  HOMO is     1 B3u =  -0.318321
  LUMO is     1 B2g =   0.314304

  total scf energy =  -77.0701275895

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000  -0.0000000000   0.0562675311
       2   C   0.0000000000   0.0000000000  -0.0562675311
       3   H  -0.0000000000   0.0120621013   0.0059747593
       4   H  -0.0000000000   0.0120621013  -0.0059747593
       5   H  -0.0000000000  -0.0120621013   0.0059747593
       6   H   0.0000000000  -0.0120621013  -0.0059747593

  Value of the MolecularEnergy:  -77.0701275895


  Gradient of the MolecularEnergy:
      1    0.0347558367
      2    0.0353717784
      3    0.0540533377

  Function Parameters:
    value_accuracy    = 1.075954e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.075954e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H4
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000     0.6754260312]
         2     C [    0.0000000000     0.0000000000    -0.6754260312]
         3     H [   -0.0000000000     0.9349720000     1.2491900312]
         4     H [   -0.0000000000     0.9349720000    -1.2491900312]
         5     H [   -0.0000000000    -0.9349720000     1.2491900312]
         6     H [    0.0000000000    -0.9349720000    -1.2491900312]
      }
    )
    Atomic Masses:
       12.00000   12.00000    1.00783    1.00783    1.00783
        1.00783

    Bonds:
      STRE       s1     1.35085    1    2         C-C
      STRE       s2     1.09699    1    3         C-H
      STRE       s3     1.09699    2    4         C-H
      STRE       s4     1.09699    1    5         C-H
      STRE       s5     1.09699    2    6         C-H
    Bends:
      BEND       b1   121.53618    2    1    3      C-C-H
      BEND       b2   121.53618    1    2    4      C-C-H
      BEND       b3   121.53618    2    1    5      C-C-H
      BEND       b4   116.92764    3    1    5      H-C-H
      BEND       b5   121.53618    1    2    6      C-C-H
      BEND       b6   116.92764    4    2    6      H-C-H
    Torsions:
      TORS       t1    -0.00000    3    1    2    4   H-C-C-H
      TORS       t2   180.00000    5    1    2    4   H-C-C-H
      TORS       t3   180.00000    3    1    2    6   H-C-C-H
      TORS       t4    -0.00000    5    1    2    6   H-C-C-H
    Out of Plane:
      OUT        o1     0.00000    3    1    2    5   H-C-C-H
      OUT        o2    -0.00000    5    1    2    3   H-C-C-H
      OUT        o3    -0.00000    4    2    1    6   H-C-C-H
      OUT        o4     0.00000    6    2    1    4   H-C-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 14
    nshell = 8
    nprim  = 24
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    C   -0.066433  3.096898  2.969536
      2    C   -0.066433  3.096898  2.969536
      3    H    0.033217  0.966783
      4    H    0.033217  0.966783
      5    H    0.033217  0.966783
      6    H    0.033217  0.966783

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 8
    docc = [ 3 0 0 1 0 2 1 1 ]

  The following keywords in "symm3_c2h4_d2h_scfsto3gauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.54 0.57
  NAO:                        0.02 0.02
  calc:                       0.25 0.27
    compute gradient:         0.15 0.16
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.01 0.01
      two electron gradient:  0.11 0.12
        contribution:         0.04 0.04
          start thread:       0.03 0.04
          stop thread:        0.00 0.00
        setup:                0.07 0.07
    vector:                   0.10 0.12
      density:                0.01 0.00
      evals:                  0.01 0.01
      extrap:                 0.00 0.01
      fock:                   0.06 0.07
        accum:                0.00 0.00
        ao_gmat:              0.02 0.02
          start thread:       0.01 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.02
        sum:                  0.00 0.00
        symm:                 0.03 0.02
  input:                      0.27 0.27
    vector:                   0.11 0.11
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.02 0.01
      fock:                   0.06 0.07
        accum:                0.00 0.00
        ao_gmat:              0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.02

  End Time: Sun Apr  7 06:10:16 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_c2h4_d2h_scfsto3gauto.qci0000644001335200001440000001674010250460756024542 0ustar  cljanssusersh2ostack_c1_:
     O         0.00000000     0.7      0.36937294
     H         0.78397590     0.7     -0.18468647
     H        -0.78397590     0.7     -0.18468647
     O         0.00000000    -0.7      0.36937294
     H         0.78397590    -0.7     -0.18468647
     H        -0.78397590    -0.70010 -0.18468647

ch4_c2v_:
      C     0.0000000000     0.0000000000     0.0000000000
      H    -0.0000000000     0.8978879892     0.6346005682
      H     0.8978879892     0.0000000000    -0.6346005682
      H    -0.0000000000    -0.8978879892     0.6346005682
      H    -0.8978879892    -0.0000000000    -0.6346005682

hcn_c2v_:
      H     0.0000000000     0.0000000000    -0.0206369322
      C     0.0000000000     0.0000000000     1.0582603897
      N     0.0000000000     0.0000000000     2.2403465425

test_molecule_multiplicity:
1               1               1                              1               1               1
                              1               1               3
                              1               1               1
                              1               1               1
                              1               1               1
                              1

frequencies:
no
test_molecule_symmetry:
auto            auto            auto                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto

gradient:
yes
socc:
auto
optimize:
no
docc:
auto
c2h2_c2h_:
      C     0.1000000000     0.0000000000     0.5838473500
      C    -0.1000000000     0.0000000000    -0.5838473500
      H    -0.1000000000     0.0000000000     1.6481778250
      H     0.1000000000     0.0000000000    -1.6481778250

fzc:

grid:
default
test_molecule:
he_d2h_         h2o_c2v_        h2orot_c2v_                            h2ostack_c2v_   h2ostack_c1_    az_c2_
                            c2h4_d2h_       c2h4_d2_        c2h4_c2v_
                            c2h2_d2h_       ch4_c2v_        hno_cs_
                            nh3_cs_         c2h6_c2h_       c2h4f2_c2h_
                            c2h2cl2f2_ci_   ch2nh_cs_       hcn_c2v_
                            c2h2_c2h_

c2h2_d2h_:
      C     0.0000000000     0.0000000000     0.5838473500
      C     0.0000000000     0.0000000000    -0.5838473500
      H     0.0000000000     0.0000000000     1.6481778250
      H     0.0000000000     0.0000000000    -1.6481778250

hno_cs_:
      H     0.0006818551     0.0049963947     0.0000000000
      N     1.0649376841    -0.0108821445     0.0000000000
      O     1.4469604608     1.1545857497     0.0000000000

c2h2cl2f2_ci_:
      C    -0.7649739588    -0.0000000251    -0.0000000000
      C     0.7649739588     0.0000000251     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
     Cl    -1.1648059586    -0.5137883349    -0.8899130700
      F    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
     Cl     1.1648059586     0.5137883349     0.8899130700
      F     1.1648059586     0.5137883349    -0.8899130700

he_d2h_:
    He          0.78397590     0.00000000    -0.18468647

c2h4f2_c2h_:
      C    -0.7649739588    -0.0000000000    -0.0000000000
      C     0.7649739588     0.0000000000     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
      H    -1.1648059586    -0.5137883349    -0.8899130700
      F    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
      H     1.1648059586     0.5137883349     0.8899130700
      F     1.1648059586     0.5137883349    -0.8899130700

basis:
STO-3G
restart:
no
test_basis:
STO-3G
az_c2_:
  N   0.0000000000   0.0000000000  -0.7814182104
  H   0.0000000000   0.0000000000  -1.7823843977
  C  -0.1305239413  -1.0256877124   0.0677647705
  C   0.1305239413   1.0256877124   0.0677647705
  H   0.9573953321   1.7135654218  -0.0065552280
  H  -0.9573953321  -1.7135654218  -0.0065552280
  H   0.6519242803  -1.2285756006   0.7650438540
  H  -0.6519242803   1.2285756006   0.7650438540

c2h4_d2h_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.0000000000     0.9349720000     1.2491900312
      H    -0.0000000000     0.9349720000    -1.2491900312
      H     0.0000000000    -0.9349720000     1.2491900312
      H     0.0000000000    -0.9349720000    -1.2491900312

h2ostack_c2v_:
     O          0.00000000     0.70000000     0.36937294
     H          0.78397590     0.70000000    -0.18468647
     H         -0.78397590     0.70000000    -0.18468647
     O          0.00000000    -0.70000000     0.36937294
     H          0.78397590    -0.70000000    -0.18468647
     H         -0.78397590    -0.70000000    -0.18468647

method:
scf
followed:

fzv:

fixed:

test_method:
scf
c2h4_d2_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.1000000000     0.9349720000     1.2491900312
      H    -0.1000000000    -0.9349720000     1.2491900312
      H     0.1000000000    -0.9349720000    -1.2491900312
      H    -0.1000000000     0.9349720000    -1.2491900312

c2h6_c2h_:
      C    -0.7649739588    -0.0000000251    -0.0000000000
      C     0.7649739588     0.0000000251     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
      H    -1.1648059586    -0.5137883349    -0.8899130700
      H    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
      H     1.1648059586     0.5137883349     0.8899130700
      H     1.1648059586     0.5137883349    -0.8899130700

label:
symmetry test series 3
h2orot_c2v_:
     O          0.0     0.0     0.36937294
     H          0.5    -0.5    -0.18468647
     H         -0.5     0.5    -0.18468647

nh3_cs_:
      N     0.0000000        0.1009222754     0.0000000000
      H     0.9306492374    -0.3249332948     0.0000000000
      H    -0.4653246187    -0.3249331830    -0.8059658816
      H    -0.4653246187    -0.3249331830     0.8059658816

state:
1
molecule:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.0000000000     0.9349720000     1.2491900312
      H    -0.0000000000     0.9349720000    -1.2491900312
      H     0.0000000000    -0.9349720000     1.2491900312
      H     0.0000000000    -0.9349720000    -1.2491900312

h2o_c2v_:
     O          0.00000000     0.00000000     0.36937294 
     H          0.78397590     0.00000000    -0.18468647 
     H         -0.78397590     0.00000000    -0.18468647 

c2h4_c2v_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.0000000000     0.9349720000     1.2491900312
      H     0.0000000000    -0.9349720000     1.2491900312
      H     0.9349720000    -0.0000000000    -1.2491900312
      H    -0.9349720000     0.0000000000    -1.2491900312

ch2nh_cs_:
      C     0.0052528981    -0.0034481158     0.0000000000
      N     1.2911616648    -0.0104742704     0.0000000000
      H    -0.6303987559     0.9005568554     0.0000000000
      H     1.6202353303     0.9675208104     0.0000000000
      H    -0.5232511373    -0.9688452795     0.0000000000

checkpoint:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_c2h4f2_c2h_scfsto3gauto.in0000644001335200001440000000351510250460756024617 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 3
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     C     [    -0.764973958800    -0.000000000000    -0.000000000000 ]
     C     [     0.764973958800     0.000000000000     0.000000000000 ]
     H     [    -1.164805974100     1.027586718900    -0.000000000000 ]
     H     [    -1.164805958600    -0.513788334900    -0.889913070000 ]
     F     [    -1.164805958600    -0.513788334900     0.889913070000 ]
     H     [     1.164805974100    -1.027586718900     0.000000000000 ]
     H     [     1.164805958600     0.513788334900     0.889913070000 ]
     F     [     1.164805958600     0.513788334900    -0.889913070000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_c2h4f2_c2h_scfsto3gauto.out0000644001335200001440000002441310250460756025020 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:10:16 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Molecule: setting point group to c2h

  IntCoorGen: generated 20 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 18 coordinates
      found 3 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             9     3     3     9
      Maximum orthogonalization residual = 2.38271
      Minimum orthogonalization residual = 0.182119
      docc = [ 7 2 2 6 ]
      nbasis = 24

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             9     3     3     9
  Maximum orthogonalization residual = 2.38271
  Minimum orthogonalization residual = 0.182119
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 161164 bytes
      integral cache = 31834036 bytes
      nuclear repulsion energy =  141.0849384703

                     18024 integrals
      iter     1 energy = -272.1039483720 delta = 4.14681e-01
                     17253 integrals
      iter     2 energy = -272.8747898023 delta = 1.07109e-01
                     19514 integrals
      iter     3 energy = -272.9157535585 delta = 3.24386e-02
                     17406 integrals
      iter     4 energy = -272.9167334688 delta = 4.39702e-03
                     20354 integrals
      iter     5 energy = -272.9167743301 delta = 7.54681e-04
                     17417 integrals
      iter     6 energy = -272.9167755269 delta = 1.15592e-04
                     21190 integrals
      iter     7 energy = -272.9167751373 delta = 2.08670e-05
                     17362 integrals
      iter     8 energy = -272.9167751271 delta = 2.77306e-06

      HOMO is     7  Ag =  -0.333738
      LUMO is     7  Bu =   0.608771

      total scf energy = -272.9167751271

  docc = [ 7 2 2 6 ]
  nbasis = 24

  Molecular formula C2H4F2

  MPQC options:
    matrixkit     = 
    filename      = symm3_c2h4f2_c2h_scfsto3gauto
    restart_file  = symm3_c2h4f2_c2h_scfsto3gauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 161164 bytes
  integral cache = 31834036 bytes
  nuclear repulsion energy =  141.0849384703

                 18062 integrals
  iter     1 energy = -272.9163623758 delta = 4.30361e-01
                 20928 integrals
  iter     2 energy = -272.9167746989 delta = 8.94809e-05
                 18565 integrals
  iter     3 energy = -272.9167748919 delta = 3.98566e-05
                 18056 integrals
  iter     4 energy = -272.9167749212 delta = 1.74279e-05
                 17591 integrals
  iter     5 energy = -272.9167749931 delta = 9.38936e-06
                 21318 integrals
  iter     6 energy = -272.9167751182 delta = 4.24139e-06
                 19585 integrals
  iter     7 energy = -272.9167751365 delta = 1.87695e-05
                 21478 integrals
  iter     8 energy = -272.9167751368 delta = 3.70054e-08
                 18307 integrals
  iter     9 energy = -272.9167751368 delta = 1.44529e-08
                 18325 integrals
  iter    10 energy = -272.9167751368 delta = 1.61009e-08

  HOMO is     7  Ag =  -0.333738
  LUMO is     7  Bu =   0.608771

  total scf energy = -272.9167751368

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C  -0.1455647922  -0.2530792464   0.4383462250
       2   C   0.1455647922   0.2530792464  -0.4383462250
       3   H  -0.0137459192  -0.0231878158   0.0266747439
       4   H  -0.0137459193  -0.0115070906   0.0334186119
       5   F   0.2354040523   0.3108009751  -0.5383232163
       6   H   0.0137459192   0.0231878158  -0.0266747439
       7   H   0.0137459193   0.0115070906  -0.0334186119
       8   F  -0.2354040523  -0.3108009751   0.5383232163

  Value of the MolecularEnergy: -272.9167751368


  Gradient of the MolecularEnergy:
      1    0.1515841757
      2   -0.5511325622
      3   -0.0711757814

  Function Parameters:
    value_accuracy    = 1.361324e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.361324e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H4F2
    molecule: (
      symmetry = c2h
      symmetry_frame = [
        [  0.0000000000000000 -0.9999999999999999 -0.0000000087087142]
        [  0.4999999021392199 -0.0000000075419683  0.8660254602843790]
        [ -0.8660254602843790 -0.0000000043543563  0.4999999021392199]]
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [   -0.7649739588    -0.0000000058    -0.0000000033]
         2     C [    0.7649739588     0.0000000058     0.0000000033]
         3     H [   -1.1648059741     1.0275867189    -0.0000000000]
         4     H [   -1.1648059586    -0.5137935781    -0.8899160972]
         5     F [   -1.1648059586    -0.5137906548     0.8899117306]
         6     H [    1.1648059741    -1.0275867189    -0.0000000000]
         7     H [    1.1648059586     0.5137935781     0.8899160972]
         8     F [    1.1648059586     0.5137906548    -0.8899117306]
      }
    )
    Atomic Masses:
       12.00000   12.00000    1.00783    1.00783   18.99840
        1.00783    1.00783   18.99840

    Bonds:
      STRE       s1     1.52995    1    2         C-C
      STRE       s2     1.10263    1    3         C-H
      STRE       s3     1.10263    1    4         C-H
      STRE       s4     1.10263    1    5         C-F
      STRE       s5     1.10263    2    6         C-H
      STRE       s6     1.10263    2    7         C-H
      STRE       s7     1.10263    2    8         C-F
    Bends:
      BEND       b1   111.26092    2    1    3      C-C-H
      BEND       b2   111.26092    2    1    4      C-C-H
      BEND       b3   107.62376    3    1    4      H-C-H
      BEND       b4   111.26101    2    1    5      C-C-F
      BEND       b5   107.62369    3    1    5      H-C-F
      BEND       b6   107.62369    4    1    5      H-C-F
      BEND       b7   111.26092    1    2    6      C-C-H
      BEND       b8   111.26092    1    2    7      C-C-H
      BEND       b9   107.62376    6    2    7      H-C-H
      BEND      b10   111.26101    1    2    8      C-C-F
      BEND      b11   107.62369    6    2    8      H-C-F
      BEND      b12   107.62369    7    2    8      H-C-F
    Torsions:
      TORS       t1   180.00000    5    1    2    8   F-C-C-F

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 24
    nshell = 12
    nprim  = 36
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    C    0.158386  3.019405  2.822209
      2    C    0.158386  3.019405  2.822209
      3    H    0.000544  0.999456
      4    H    0.000544  0.999456
      5    F   -0.159473  3.785101  5.374372
      6    H    0.000544  0.999456
      7    H    0.000544  0.999456
      8    F   -0.159473  3.785101  5.374372

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 17
    docc = [ 7 2 2 6 ]

  The following keywords in "symm3_c2h4f2_c2h_scfsto3gauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         1.26 1.31
  NAO:                        0.03 0.02
  calc:                       0.83 0.89
    compute gradient:         0.61 0.63
      nuc rep:                0.00 0.00
      one electron gradient:  0.10 0.10
      overlap gradient:       0.02 0.02
      two electron gradient:  0.49 0.51
        contribution:         0.29 0.31
          start thread:       0.29 0.30
          stop thread:        0.00 0.00
        setup:                0.20 0.21
    vector:                   0.21 0.26
      density:                0.01 0.00
      evals:                  0.03 0.01
      extrap:                 0.01 0.01
      fock:                   0.12 0.18
        accum:                0.00 0.00
        ao_gmat:              0.07 0.12
          start thread:       0.07 0.12
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.02
        sum:                  0.00 0.00
        symm:                 0.05 0.03
  input:                      0.40 0.39
    vector:                   0.21 0.21
      density:                0.01 0.00
      evals:                  0.01 0.01
      extrap:                 0.00 0.01
      fock:                   0.15 0.16
        accum:                0.00 0.00
        ao_gmat:              0.10 0.11
          start thread:       0.10 0.11
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.02
        sum:                  0.00 0.00
        symm:                 0.03 0.02

  End Time: Sun Apr  7 06:10:18 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_c2h4f2_c2h_scfsto3gauto.qci0000644001335200001440000001712610250460756024770 0ustar  cljanssusersh2ostack_c1_:
     O         0.00000000     0.7      0.36937294
     H         0.78397590     0.7     -0.18468647
     H        -0.78397590     0.7     -0.18468647
     O         0.00000000    -0.7      0.36937294
     H         0.78397590    -0.7     -0.18468647
     H        -0.78397590    -0.70010 -0.18468647

ch4_c2v_:
      C     0.0000000000     0.0000000000     0.0000000000
      H    -0.0000000000     0.8978879892     0.6346005682
      H     0.8978879892     0.0000000000    -0.6346005682
      H    -0.0000000000    -0.8978879892     0.6346005682
      H    -0.8978879892    -0.0000000000    -0.6346005682

hcn_c2v_:
      H     0.0000000000     0.0000000000    -0.0206369322
      C     0.0000000000     0.0000000000     1.0582603897
      N     0.0000000000     0.0000000000     2.2403465425

test_molecule_multiplicity:
1               1               1                              1               1               1
                              1               1               3
                              1               1               1
                              1               1               1
                              1               1               1
                              1

frequencies:
no
test_molecule_symmetry:
auto            auto            auto                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto

gradient:
yes
socc:
auto
optimize:
no
docc:
auto
c2h2_c2h_:
      C     0.1000000000     0.0000000000     0.5838473500
      C    -0.1000000000     0.0000000000    -0.5838473500
      H    -0.1000000000     0.0000000000     1.6481778250
      H     0.1000000000     0.0000000000    -1.6481778250

fzc:

grid:
default
test_molecule:
he_d2h_         h2o_c2v_        h2orot_c2v_                            h2ostack_c2v_   h2ostack_c1_    az_c2_
                            c2h4_d2h_       c2h4_d2_        c2h4_c2v_
                            c2h2_d2h_       ch4_c2v_        hno_cs_
                            nh3_cs_         c2h6_c2h_       c2h4f2_c2h_
                            c2h2cl2f2_ci_   ch2nh_cs_       hcn_c2v_
                            c2h2_c2h_

c2h2_d2h_:
      C     0.0000000000     0.0000000000     0.5838473500
      C     0.0000000000     0.0000000000    -0.5838473500
      H     0.0000000000     0.0000000000     1.6481778250
      H     0.0000000000     0.0000000000    -1.6481778250

hno_cs_:
      H     0.0006818551     0.0049963947     0.0000000000
      N     1.0649376841    -0.0108821445     0.0000000000
      O     1.4469604608     1.1545857497     0.0000000000

c2h2cl2f2_ci_:
      C    -0.7649739588    -0.0000000251    -0.0000000000
      C     0.7649739588     0.0000000251     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
     Cl    -1.1648059586    -0.5137883349    -0.8899130700
      F    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
     Cl     1.1648059586     0.5137883349     0.8899130700
      F     1.1648059586     0.5137883349    -0.8899130700

he_d2h_:
    He          0.78397590     0.00000000    -0.18468647

c2h4f2_c2h_:
      C    -0.7649739588    -0.0000000000    -0.0000000000
      C     0.7649739588     0.0000000000     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
      H    -1.1648059586    -0.5137883349    -0.8899130700
      F    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
      H     1.1648059586     0.5137883349     0.8899130700
      F     1.1648059586     0.5137883349    -0.8899130700

basis:
STO-3G
restart:
no
test_basis:
STO-3G
az_c2_:
  N   0.0000000000   0.0000000000  -0.7814182104
  H   0.0000000000   0.0000000000  -1.7823843977
  C  -0.1305239413  -1.0256877124   0.0677647705
  C   0.1305239413   1.0256877124   0.0677647705
  H   0.9573953321   1.7135654218  -0.0065552280
  H  -0.9573953321  -1.7135654218  -0.0065552280
  H   0.6519242803  -1.2285756006   0.7650438540
  H  -0.6519242803   1.2285756006   0.7650438540

c2h4_d2h_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.0000000000     0.9349720000     1.2491900312
      H    -0.0000000000     0.9349720000    -1.2491900312
      H     0.0000000000    -0.9349720000     1.2491900312
      H     0.0000000000    -0.9349720000    -1.2491900312

h2ostack_c2v_:
     O          0.00000000     0.70000000     0.36937294
     H          0.78397590     0.70000000    -0.18468647
     H         -0.78397590     0.70000000    -0.18468647
     O          0.00000000    -0.70000000     0.36937294
     H          0.78397590    -0.70000000    -0.18468647
     H         -0.78397590    -0.70000000    -0.18468647

method:
scf
followed:

fzv:

fixed:

test_method:
scf
c2h4_d2_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.1000000000     0.9349720000     1.2491900312
      H    -0.1000000000    -0.9349720000     1.2491900312
      H     0.1000000000    -0.9349720000    -1.2491900312
      H    -0.1000000000     0.9349720000    -1.2491900312

c2h6_c2h_:
      C    -0.7649739588    -0.0000000251    -0.0000000000
      C     0.7649739588     0.0000000251     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
      H    -1.1648059586    -0.5137883349    -0.8899130700
      H    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
      H     1.1648059586     0.5137883349     0.8899130700
      H     1.1648059586     0.5137883349    -0.8899130700

label:
symmetry test series 3
h2orot_c2v_:
     O          0.0     0.0     0.36937294
     H          0.5    -0.5    -0.18468647
     H         -0.5     0.5    -0.18468647

nh3_cs_:
      N     0.0000000        0.1009222754     0.0000000000
      H     0.9306492374    -0.3249332948     0.0000000000
      H    -0.4653246187    -0.3249331830    -0.8059658816
      H    -0.4653246187    -0.3249331830     0.8059658816

state:
1
molecule:
      C    -0.7649739588    -0.0000000000    -0.0000000000
      C     0.7649739588     0.0000000000     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
      H    -1.1648059586    -0.5137883349    -0.8899130700
      F    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
      H     1.1648059586     0.5137883349     0.8899130700
      F     1.1648059586     0.5137883349    -0.8899130700

h2o_c2v_:
     O          0.00000000     0.00000000     0.36937294 
     H          0.78397590     0.00000000    -0.18468647 
     H         -0.78397590     0.00000000    -0.18468647 

c2h4_c2v_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.0000000000     0.9349720000     1.2491900312
      H     0.0000000000    -0.9349720000     1.2491900312
      H     0.9349720000    -0.0000000000    -1.2491900312
      H    -0.9349720000     0.0000000000    -1.2491900312

ch2nh_cs_:
      C     0.0052528981    -0.0034481158     0.0000000000
      N     1.2911616648    -0.0104742704     0.0000000000
      H    -0.6303987559     0.9005568554     0.0000000000
      H     1.6202353303     0.9675208104     0.0000000000
      H    -0.5232511373    -0.9688452795     0.0000000000

checkpoint:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_c2h6_c2h_scfsto3gauto.in0000644001335200001440000000351510250460756024371 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 3
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     C     [    -0.764973958800    -0.000000025100    -0.000000000000 ]
     C     [     0.764973958800     0.000000025100     0.000000000000 ]
     H     [    -1.164805974100     1.027586718900    -0.000000000000 ]
     H     [    -1.164805958600    -0.513788334900    -0.889913070000 ]
     H     [    -1.164805958600    -0.513788334900     0.889913070000 ]
     H     [     1.164805974100    -1.027586718900     0.000000000000 ]
     H     [     1.164805958600     0.513788334900     0.889913070000 ]
     H     [     1.164805958600     0.513788334900    -0.889913070000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_c2h6_c2h_scfsto3gauto.out0000644001335200001440000002454610250460756024601 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:10:18 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Molecule: setting point group to c2h

  IntCoorGen: generated 28 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 18 coordinates
      found 3 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             6     2     2     6
      Maximum orthogonalization residual = 2.4489
      Minimum orthogonalization residual = 0.212247
      docc = [ 4 1 1 3 ]
      nbasis = 16

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             6     2     2     6
  Maximum orthogonalization residual = 2.4489
  Minimum orthogonalization residual = 0.212247
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 116734 bytes
      integral cache = 31881090 bytes
      nuclear repulsion energy =   41.9842352349

                      4321 integrals
      iter     1 energy =  -77.9230400162 delta = 3.72055e-01
                      4301 integrals
      iter     2 energy =  -78.2881694231 delta = 1.23086e-01
                      4356 integrals
      iter     3 energy =  -78.3039033908 delta = 2.58075e-02
                      4315 integrals
      iter     4 energy =  -78.3047138850 delta = 5.88435e-03
                      4357 integrals
      iter     5 energy =  -78.3047413425 delta = 9.89229e-04
                      4419 integrals
      iter     6 energy =  -78.3047413302 delta = 1.44247e-05
                      4341 integrals
      iter     7 energy =  -78.3047413298 delta = 2.95004e-06

      HOMO is     1  Bg =  -0.452868
      LUMO is     2  Au =   0.636197

      total scf energy =  -78.3047413298

  docc = [ 4 1 1 3 ]
  nbasis = 16

  Molecular formula C2H6

  MPQC options:
    matrixkit     = 
    filename      = symm3_c2h6_c2h_scfsto3gauto
    restart_file  = symm3_c2h6_c2h_scfsto3gauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 116734 bytes
  integral cache = 31881090 bytes
  nuclear repulsion energy =   41.9842352349

                  4325 integrals
  iter     1 energy =  -78.3045607129 delta = 3.68753e-01
                  4409 integrals
  iter     2 energy =  -78.3047412883 delta = 4.13869e-05
                  4348 integrals
  iter     3 energy =  -78.3047413124 delta = 2.10955e-05
                  4302 integrals
  iter     4 energy =  -78.3047413008 delta = 6.75604e-06
                  4423 integrals
  iter     5 energy =  -78.3047413276 delta = 3.80461e-06
                  4348 integrals
  iter     6 energy =  -78.3047413278 delta = 2.06979e-06
                  4350 integrals
  iter     7 energy =  -78.3047413267 delta = 8.40697e-06

  HOMO is     1  Bg =  -0.452868
  LUMO is     2  Au =   0.636197

  total scf energy =  -78.3047413267

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0231235077  -0.0000019328   0.0000033481
       2   C  -0.0231235077   0.0000019328  -0.0000033481
       3   H  -0.0062880166   0.0125574805   0.0000001595
       4   H  -0.0062880164  -0.0062788809  -0.0108750160
       5   H  -0.0062867682  -0.0062767660   0.0108716803
       6   H   0.0062880166  -0.0125574805  -0.0000001595
       7   H   0.0062880164   0.0062788809   0.0108750160
       8   H   0.0062867682   0.0062767660  -0.0108716803

  Value of the MolecularEnergy:  -78.3047413267


  Gradient of the MolecularEnergy:
      1   -0.0194440801
      2    0.0285719793
      3    0.0041822828

  Function Parameters:
    value_accuracy    = 2.682139e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.682139e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: C2H6
    molecule: (
      symmetry = c2h
      symmetry_frame = [
        [  0.0000000000000000 -0.9999999999999999 -0.0000000087087143]
        [  0.4999999021392199 -0.0000000075419683  0.8660254602843790]
        [ -0.8660254602843790 -0.0000000043543563  0.4999999021392199]]
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [   -0.7649739588    -0.0000000120     0.0000000075]
         2     C [    0.7649739588     0.0000000120    -0.0000000075]
         3     H [   -1.1648059741     1.0275867189    -0.0000000000]
         4     H [   -1.1648059586    -0.5137935781    -0.8899160972]
         5     H [   -1.1648059586    -0.5137906548     0.8899117306]
         6     H [    1.1648059741    -1.0275867189    -0.0000000000]
         7     H [    1.1648059586     0.5137935781     0.8899160972]
         8     H [    1.1648059586     0.5137906548    -0.8899117306]
      }
    )
    Atomic Masses:
       12.00000   12.00000    1.00783    1.00783    1.00783
        1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.52995    1    2         C-C
      STRE       s2     1.10263    1    3         C-H
      STRE       s3     1.10263    1    4         C-H
      STRE       s4     1.10263    1    5         C-H
      STRE       s5     1.10263    2    6         C-H
      STRE       s6     1.10263    2    7         C-H
      STRE       s7     1.10263    2    8         C-H
    Bends:
      BEND       b1   111.26091    2    1    3      C-C-H
      BEND       b2   111.26091    2    1    4      C-C-H
      BEND       b3   107.62376    3    1    4      H-C-H
      BEND       b4   111.26101    2    1    5      C-C-H
      BEND       b5   107.62369    3    1    5      H-C-H
      BEND       b6   107.62369    4    1    5      H-C-H
      BEND       b7   111.26091    1    2    6      C-C-H
      BEND       b8   111.26091    1    2    7      C-C-H
      BEND       b9   107.62376    6    2    7      H-C-H
      BEND      b10   111.26101    1    2    8      C-C-H
      BEND      b11   107.62369    6    2    8      H-C-H
      BEND      b12   107.62369    7    2    8      H-C-H
    Torsions:
      TORS       t1   180.00000    3    1    2    6   H-C-C-H
      TORS       t2   -59.99999    4    1    2    6   H-C-C-H
      TORS       t3    60.00001    5    1    2    6   H-C-C-H
      TORS       t4    59.99999    3    1    2    7   H-C-C-H
      TORS       t5   180.00000    4    1    2    7   H-C-C-H
      TORS       t6   -60.00001    5    1    2    7   H-C-C-H
      TORS       t7   -60.00001    3    1    2    8   H-C-C-H
      TORS       t8    60.00001    4    1    2    8   H-C-C-H
      TORS       t9  -180.00000    5    1    2    8   H-C-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 16
    nshell = 10
    nprim  = 30
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    C   -0.112564  3.077484  3.035080
      2    C   -0.112564  3.077484  3.035080
      3    H    0.037521  0.962479
      4    H    0.037521  0.962479
      5    H    0.037521  0.962479
      6    H    0.037521  0.962479
      7    H    0.037521  0.962479
      8    H    0.037521  0.962479

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 4 1 1 3 ]

  The following keywords in "symm3_c2h6_c2h_scfsto3gauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.63 0.64
  NAO:                        0.02 0.02
  calc:                       0.34 0.34
    compute gradient:         0.22 0.22
      nuc rep:                0.00 0.00
      one electron gradient:  0.05 0.05
      overlap gradient:       0.01 0.01
      two electron gradient:  0.16 0.17
        contribution:         0.07 0.08
          start thread:       0.07 0.08
          stop thread:        0.00 0.00
        setup:                0.09 0.09
    vector:                   0.11 0.11
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.07 0.07
        accum:                0.00 0.00
        ao_gmat:              0.04 0.04
          start thread:       0.04 0.04
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.27 0.27
    vector:                   0.11 0.11
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.07 0.07
        accum:                0.00 0.00
        ao_gmat:              0.03 0.04
          start thread:       0.03 0.04
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.02

  End Time: Sun Apr  7 06:10:18 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_c2h6_c2h_scfsto3gauto.qci0000644001335200001440000001712610250460756024542 0ustar  cljanssusersh2ostack_c1_:
     O         0.00000000     0.7      0.36937294
     H         0.78397590     0.7     -0.18468647
     H        -0.78397590     0.7     -0.18468647
     O         0.00000000    -0.7      0.36937294
     H         0.78397590    -0.7     -0.18468647
     H        -0.78397590    -0.70010 -0.18468647

ch4_c2v_:
      C     0.0000000000     0.0000000000     0.0000000000
      H    -0.0000000000     0.8978879892     0.6346005682
      H     0.8978879892     0.0000000000    -0.6346005682
      H    -0.0000000000    -0.8978879892     0.6346005682
      H    -0.8978879892    -0.0000000000    -0.6346005682

hcn_c2v_:
      H     0.0000000000     0.0000000000    -0.0206369322
      C     0.0000000000     0.0000000000     1.0582603897
      N     0.0000000000     0.0000000000     2.2403465425

test_molecule_multiplicity:
1               1               1                              1               1               1
                              1               1               3
                              1               1               1
                              1               1               1
                              1               1               1
                              1

frequencies:
no
test_molecule_symmetry:
auto            auto            auto                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto

gradient:
yes
socc:
auto
optimize:
no
docc:
auto
c2h2_c2h_:
      C     0.1000000000     0.0000000000     0.5838473500
      C    -0.1000000000     0.0000000000    -0.5838473500
      H    -0.1000000000     0.0000000000     1.6481778250
      H     0.1000000000     0.0000000000    -1.6481778250

fzc:

grid:
default
test_molecule:
he_d2h_         h2o_c2v_        h2orot_c2v_                            h2ostack_c2v_   h2ostack_c1_    az_c2_
                            c2h4_d2h_       c2h4_d2_        c2h4_c2v_
                            c2h2_d2h_       ch4_c2v_        hno_cs_
                            nh3_cs_         c2h6_c2h_       c2h4f2_c2h_
                            c2h2cl2f2_ci_   ch2nh_cs_       hcn_c2v_
                            c2h2_c2h_

c2h2_d2h_:
      C     0.0000000000     0.0000000000     0.5838473500
      C     0.0000000000     0.0000000000    -0.5838473500
      H     0.0000000000     0.0000000000     1.6481778250
      H     0.0000000000     0.0000000000    -1.6481778250

hno_cs_:
      H     0.0006818551     0.0049963947     0.0000000000
      N     1.0649376841    -0.0108821445     0.0000000000
      O     1.4469604608     1.1545857497     0.0000000000

c2h2cl2f2_ci_:
      C    -0.7649739588    -0.0000000251    -0.0000000000
      C     0.7649739588     0.0000000251     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
     Cl    -1.1648059586    -0.5137883349    -0.8899130700
      F    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
     Cl     1.1648059586     0.5137883349     0.8899130700
      F     1.1648059586     0.5137883349    -0.8899130700

he_d2h_:
    He          0.78397590     0.00000000    -0.18468647

c2h4f2_c2h_:
      C    -0.7649739588    -0.0000000000    -0.0000000000
      C     0.7649739588     0.0000000000     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
      H    -1.1648059586    -0.5137883349    -0.8899130700
      F    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
      H     1.1648059586     0.5137883349     0.8899130700
      F     1.1648059586     0.5137883349    -0.8899130700

basis:
STO-3G
restart:
no
test_basis:
STO-3G
az_c2_:
  N   0.0000000000   0.0000000000  -0.7814182104
  H   0.0000000000   0.0000000000  -1.7823843977
  C  -0.1305239413  -1.0256877124   0.0677647705
  C   0.1305239413   1.0256877124   0.0677647705
  H   0.9573953321   1.7135654218  -0.0065552280
  H  -0.9573953321  -1.7135654218  -0.0065552280
  H   0.6519242803  -1.2285756006   0.7650438540
  H  -0.6519242803   1.2285756006   0.7650438540

c2h4_d2h_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.0000000000     0.9349720000     1.2491900312
      H    -0.0000000000     0.9349720000    -1.2491900312
      H     0.0000000000    -0.9349720000     1.2491900312
      H     0.0000000000    -0.9349720000    -1.2491900312

h2ostack_c2v_:
     O          0.00000000     0.70000000     0.36937294
     H          0.78397590     0.70000000    -0.18468647
     H         -0.78397590     0.70000000    -0.18468647
     O          0.00000000    -0.70000000     0.36937294
     H          0.78397590    -0.70000000    -0.18468647
     H         -0.78397590    -0.70000000    -0.18468647

method:
scf
followed:

fzv:

fixed:

test_method:
scf
c2h4_d2_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.1000000000     0.9349720000     1.2491900312
      H    -0.1000000000    -0.9349720000     1.2491900312
      H     0.1000000000    -0.9349720000    -1.2491900312
      H    -0.1000000000     0.9349720000    -1.2491900312

c2h6_c2h_:
      C    -0.7649739588    -0.0000000251    -0.0000000000
      C     0.7649739588     0.0000000251     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
      H    -1.1648059586    -0.5137883349    -0.8899130700
      H    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
      H     1.1648059586     0.5137883349     0.8899130700
      H     1.1648059586     0.5137883349    -0.8899130700

label:
symmetry test series 3
h2orot_c2v_:
     O          0.0     0.0     0.36937294
     H          0.5    -0.5    -0.18468647
     H         -0.5     0.5    -0.18468647

nh3_cs_:
      N     0.0000000        0.1009222754     0.0000000000
      H     0.9306492374    -0.3249332948     0.0000000000
      H    -0.4653246187    -0.3249331830    -0.8059658816
      H    -0.4653246187    -0.3249331830     0.8059658816

state:
1
molecule:
      C    -0.7649739588    -0.0000000251    -0.0000000000
      C     0.7649739588     0.0000000251     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
      H    -1.1648059586    -0.5137883349    -0.8899130700
      H    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
      H     1.1648059586     0.5137883349     0.8899130700
      H     1.1648059586     0.5137883349    -0.8899130700

h2o_c2v_:
     O          0.00000000     0.00000000     0.36937294 
     H          0.78397590     0.00000000    -0.18468647 
     H         -0.78397590     0.00000000    -0.18468647 

c2h4_c2v_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.0000000000     0.9349720000     1.2491900312
      H     0.0000000000    -0.9349720000     1.2491900312
      H     0.9349720000    -0.0000000000    -1.2491900312
      H    -0.9349720000     0.0000000000    -1.2491900312

ch2nh_cs_:
      C     0.0052528981    -0.0034481158     0.0000000000
      N     1.2911616648    -0.0104742704     0.0000000000
      H    -0.6303987559     0.9005568554     0.0000000000
      H     1.6202353303     0.9675208104     0.0000000000
      H    -0.5232511373    -0.9688452795     0.0000000000

checkpoint:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_ch2nh_cs_scfsto3gauto.in0000644001335200001440000000316510250460756024563 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 3
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     C     [     0.005252898100    -0.003448115800     0.000000000000 ]
     N     [     1.291161664800    -0.010474270400     0.000000000000 ]
     H     [    -0.630398755900     0.900556855400     0.000000000000 ]
     H     [     1.620235330300     0.967520810400     0.000000000000 ]
     H     [    -0.523251137300    -0.968845279500     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_ch2nh_cs_scfsto3gauto.out0000644001335200001440000002206110250460756024760 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:10:18 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Molecule: setting point group to cs

  IntCoorGen: generated 12 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 9 coordinates
      found 7 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):            11     2
      Maximum orthogonalization residual = 2.17906
      Minimum orthogonalization residual = 0.21522
      docc = [ 7 1 ]
      nbasis = 13

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):            11     2
  Maximum orthogonalization residual = 2.17906
  Minimum orthogonalization residual = 0.21522
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 65224 bytes
      integral cache = 31933320 bytes
      nuclear repulsion energy =   32.5641614510

                      5666 integrals
      iter     1 energy =  -92.5393931157 delta = 4.68536e-01
                      5662 integrals
      iter     2 energy =  -92.8041103880 delta = 1.28438e-01
                      5675 integrals
      iter     3 energy =  -92.8197241552 delta = 3.85828e-02
                      5661 integrals
      iter     4 energy =  -92.8218630292 delta = 1.41495e-02
                      5622 integrals
      iter     5 energy =  -92.8221345931 delta = 4.27143e-03
                      5761 integrals
      iter     6 energy =  -92.8221431731 delta = 8.62802e-04
                      5651 integrals
      iter     7 energy =  -92.8221434583 delta = 1.15395e-04
                      5775 integrals
      iter     8 energy =  -92.8221433756 delta = 3.46215e-05
                      5653 integrals
      iter     9 energy =  -92.8221433707 delta = 9.70452e-06
                      5775 integrals
      iter    10 energy =  -92.8221433767 delta = 2.62694e-06

      HOMO is     7  A' =  -0.363108
      LUMO is     2  A" =   0.289185

      total scf energy =  -92.8221433767

  docc = [ 7 1 ]
  nbasis = 13

  Molecular formula CH3N

  MPQC options:
    matrixkit     = 
    filename      = symm3_ch2nh_cs_scfsto3gauto
    restart_file  = symm3_ch2nh_cs_scfsto3gauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 65224 bytes
  integral cache = 31933320 bytes
  nuclear repulsion energy =   32.5641614510

                  5669 integrals
  iter     1 energy =  -92.8221146010 delta = 4.79934e-01
                  5775 integrals
  iter     2 energy =  -92.8221433751 delta = 1.12146e-05
                  5663 integrals
  iter     3 energy =  -92.8221433753 delta = 5.03777e-06
                  5659 integrals
  iter     4 energy =  -92.8221433760 delta = 1.99566e-06
                  5775 integrals
  iter     5 energy =  -92.8221433765 delta = 9.13948e-07
                  5668 integrals
  iter     6 energy =  -92.8221433767 delta = 6.84460e-07
                  5673 integrals
  iter     7 energy =  -92.8221433768 delta = 2.71226e-06

  HOMO is     7  A' =  -0.363107
  LUMO is     2  A" =   0.289185

  total scf energy =  -92.8221433768

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C  -0.0125180496   0.0025988633   0.0000000000
       2   N   0.0301777010   0.0137922970   0.0000000000
       3   H  -0.0070493725   0.0103762999   0.0000000000
       4   H  -0.0073434208  -0.0167240400   0.0000000000
       5   H  -0.0032668580  -0.0100434202   0.0000000000

  Value of the MolecularEnergy:  -92.8221433768


  Gradient of the MolecularEnergy:
      1   -0.0032519733
      2    0.0108568418
      3   -0.0169265062
      4    0.0237622206
      5    0.0094583161
      6   -0.0007429748
      7    0.0076198452

  Function Parameters:
    value_accuracy    = 5.060849e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.060849e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH3N
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [   -0.6360049908    -0.0281916544     0.0000000000]
         2     N [    0.6499037759    -0.0352178090     0.0000000000]
         3     H [   -1.2716566448     0.8758133168     0.0000000000]
         4     H [    0.9789774414     0.9427772718     0.0000000000]
         5     H [   -1.1645090262    -0.9935888181     0.0000000000]
      }
    )
    Atomic Masses:
       12.00000   14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.28593    1    2         C-N
      STRE       s2     1.10511    1    3         C-H
      STRE       s3     1.03187    2    4         N-H
      STRE       s4     1.10059    1    5         C-H
    Bends:
      BEND       b1   125.42605    2    1    3      N-C-H
      BEND       b2   108.28389    1    2    4      C-N-H
      BEND       b3   118.38532    2    1    5      N-C-H
      BEND       b4   116.18863    3    1    5      H-C-H
    Torsions:
      TORS       t1    -0.00000    3    1    2    4   H-C-N-H
      TORS       t2   180.00000    5    1    2    4   H-C-N-H
    Out of Plane:
      OUT        o1     0.00000    3    1    2    5   H-C-N-H
      OUT        o2     0.00000    5    1    2    3   H-C-N-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 13
    nshell = 7
    nprim  = 21
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    C    0.059439  3.092139  2.848422
      2    N   -0.253580  3.594929  3.658652
      3    H    0.024014  0.975986
      4    H    0.135924  0.864076
      5    H    0.034203  0.965797

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 8
    docc = [ 7 1 ]

  The following keywords in "symm3_ch2nh_cs_scfsto3gauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.50 0.53
  NAO:                        0.01 0.01
  calc:                       0.25 0.26
    compute gradient:         0.18 0.18
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  0.15 0.15
        contribution:         0.08 0.08
          start thread:       0.08 0.08
          stop thread:        0.00 0.00
        setup:                0.07 0.07
    vector:                   0.06 0.08
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.04 0.05
        accum:                0.00 0.00
        ao_gmat:              0.04 0.04
          start thread:       0.04 0.03
          stop thread:        0.00 0.01
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.24 0.24
    vector:                   0.09 0.09
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.06 0.06
        accum:                0.00 0.00
        ao_gmat:              0.03 0.04
          start thread:       0.03 0.03
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Apr  7 06:10:19 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_ch2nh_cs_scfsto3gauto.qci0000644001335200001440000001664510250460756024740 0ustar  cljanssusersh2ostack_c1_:
     O         0.00000000     0.7      0.36937294
     H         0.78397590     0.7     -0.18468647
     H        -0.78397590     0.7     -0.18468647
     O         0.00000000    -0.7      0.36937294
     H         0.78397590    -0.7     -0.18468647
     H        -0.78397590    -0.70010 -0.18468647

ch4_c2v_:
      C     0.0000000000     0.0000000000     0.0000000000
      H    -0.0000000000     0.8978879892     0.6346005682
      H     0.8978879892     0.0000000000    -0.6346005682
      H    -0.0000000000    -0.8978879892     0.6346005682
      H    -0.8978879892    -0.0000000000    -0.6346005682

hcn_c2v_:
      H     0.0000000000     0.0000000000    -0.0206369322
      C     0.0000000000     0.0000000000     1.0582603897
      N     0.0000000000     0.0000000000     2.2403465425

test_molecule_multiplicity:
1               1               1                              1               1               1
                              1               1               3
                              1               1               1
                              1               1               1
                              1               1               1
                              1

frequencies:
no
test_molecule_symmetry:
auto            auto            auto                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto

gradient:
yes
socc:
auto
optimize:
no
docc:
auto
c2h2_c2h_:
      C     0.1000000000     0.0000000000     0.5838473500
      C    -0.1000000000     0.0000000000    -0.5838473500
      H    -0.1000000000     0.0000000000     1.6481778250
      H     0.1000000000     0.0000000000    -1.6481778250

fzc:

grid:
default
test_molecule:
he_d2h_         h2o_c2v_        h2orot_c2v_                            h2ostack_c2v_   h2ostack_c1_    az_c2_
                            c2h4_d2h_       c2h4_d2_        c2h4_c2v_
                            c2h2_d2h_       ch4_c2v_        hno_cs_
                            nh3_cs_         c2h6_c2h_       c2h4f2_c2h_
                            c2h2cl2f2_ci_   ch2nh_cs_       hcn_c2v_
                            c2h2_c2h_

c2h2_d2h_:
      C     0.0000000000     0.0000000000     0.5838473500
      C     0.0000000000     0.0000000000    -0.5838473500
      H     0.0000000000     0.0000000000     1.6481778250
      H     0.0000000000     0.0000000000    -1.6481778250

hno_cs_:
      H     0.0006818551     0.0049963947     0.0000000000
      N     1.0649376841    -0.0108821445     0.0000000000
      O     1.4469604608     1.1545857497     0.0000000000

c2h2cl2f2_ci_:
      C    -0.7649739588    -0.0000000251    -0.0000000000
      C     0.7649739588     0.0000000251     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
     Cl    -1.1648059586    -0.5137883349    -0.8899130700
      F    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
     Cl     1.1648059586     0.5137883349     0.8899130700
      F     1.1648059586     0.5137883349    -0.8899130700

he_d2h_:
    He          0.78397590     0.00000000    -0.18468647

c2h4f2_c2h_:
      C    -0.7649739588    -0.0000000000    -0.0000000000
      C     0.7649739588     0.0000000000     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
      H    -1.1648059586    -0.5137883349    -0.8899130700
      F    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
      H     1.1648059586     0.5137883349     0.8899130700
      F     1.1648059586     0.5137883349    -0.8899130700

basis:
STO-3G
restart:
no
test_basis:
STO-3G
az_c2_:
  N   0.0000000000   0.0000000000  -0.7814182104
  H   0.0000000000   0.0000000000  -1.7823843977
  C  -0.1305239413  -1.0256877124   0.0677647705
  C   0.1305239413   1.0256877124   0.0677647705
  H   0.9573953321   1.7135654218  -0.0065552280
  H  -0.9573953321  -1.7135654218  -0.0065552280
  H   0.6519242803  -1.2285756006   0.7650438540
  H  -0.6519242803   1.2285756006   0.7650438540

c2h4_d2h_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.0000000000     0.9349720000     1.2491900312
      H    -0.0000000000     0.9349720000    -1.2491900312
      H     0.0000000000    -0.9349720000     1.2491900312
      H     0.0000000000    -0.9349720000    -1.2491900312

h2ostack_c2v_:
     O          0.00000000     0.70000000     0.36937294
     H          0.78397590     0.70000000    -0.18468647
     H         -0.78397590     0.70000000    -0.18468647
     O          0.00000000    -0.70000000     0.36937294
     H          0.78397590    -0.70000000    -0.18468647
     H         -0.78397590    -0.70000000    -0.18468647

method:
scf
followed:

fzv:

fixed:

test_method:
scf
c2h4_d2_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.1000000000     0.9349720000     1.2491900312
      H    -0.1000000000    -0.9349720000     1.2491900312
      H     0.1000000000    -0.9349720000    -1.2491900312
      H    -0.1000000000     0.9349720000    -1.2491900312

c2h6_c2h_:
      C    -0.7649739588    -0.0000000251    -0.0000000000
      C     0.7649739588     0.0000000251     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
      H    -1.1648059586    -0.5137883349    -0.8899130700
      H    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
      H     1.1648059586     0.5137883349     0.8899130700
      H     1.1648059586     0.5137883349    -0.8899130700

label:
symmetry test series 3
h2orot_c2v_:
     O          0.0     0.0     0.36937294
     H          0.5    -0.5    -0.18468647
     H         -0.5     0.5    -0.18468647

nh3_cs_:
      N     0.0000000        0.1009222754     0.0000000000
      H     0.9306492374    -0.3249332948     0.0000000000
      H    -0.4653246187    -0.3249331830    -0.8059658816
      H    -0.4653246187    -0.3249331830     0.8059658816

state:
1
molecule:
      C     0.0052528981    -0.0034481158     0.0000000000
      N     1.2911616648    -0.0104742704     0.0000000000
      H    -0.6303987559     0.9005568554     0.0000000000
      H     1.6202353303     0.9675208104     0.0000000000
      H    -0.5232511373    -0.9688452795     0.0000000000

h2o_c2v_:
     O          0.00000000     0.00000000     0.36937294 
     H          0.78397590     0.00000000    -0.18468647 
     H         -0.78397590     0.00000000    -0.18468647 

c2h4_c2v_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.0000000000     0.9349720000     1.2491900312
      H     0.0000000000    -0.9349720000     1.2491900312
      H     0.9349720000    -0.0000000000    -1.2491900312
      H    -0.9349720000     0.0000000000    -1.2491900312

ch2nh_cs_:
      C     0.0052528981    -0.0034481158     0.0000000000
      N     1.2911616648    -0.0104742704     0.0000000000
      H    -0.6303987559     0.9005568554     0.0000000000
      H     1.6202353303     0.9675208104     0.0000000000
      H    -0.5232511373    -0.9688452795     0.0000000000

checkpoint:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_ch4_c2v_scfsto3gauto.in0000644001335200001440000000316510250460756024324 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 3
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000     0.000000000000 ]
     H     [    -0.000000000000     0.897887989200     0.634600568200 ]
     H     [     0.897887989200     0.000000000000    -0.634600568200 ]
     H     [    -0.000000000000    -0.897887989200     0.634600568200 ]
     H     [    -0.897887989200    -0.000000000000    -0.634600568200 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_ch4_c2v_scfsto3gauto.out0000644001335200001440000002003310250460756024516 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:10:19 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Molecule: setting point group to c2v

  IntCoorGen: generated 10 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 9 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             5     0     2     2
      Maximum orthogonalization residual = 2.29749
      Minimum orthogonalization residual = 0.226287
      docc = [ 3 0 1 1 ]
      nbasis = 9

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             5     0     2     2
  Maximum orthogonalization residual = 2.29749
  Minimum orthogonalization residual = 0.226287
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 52090 bytes
      integral cache = 31947190 bytes
      nuclear repulsion energy =   13.3191917955

                       873 integrals
      iter     1 energy =  -39.4842882897 delta = 4.72940e-01
                       873 integrals
      iter     2 energy =  -39.7151330155 delta = 1.76721e-01
                       873 integrals
      iter     3 energy =  -39.7254040638 delta = 3.35931e-02
                       873 integrals
      iter     4 energy =  -39.7259608464 delta = 8.78512e-03
                       873 integrals
      iter     5 energy =  -39.7259654626 delta = 8.86152e-04
                       873 integrals
      iter     6 energy =  -39.7259654632 delta = 1.01403e-05

      HOMO is     3  A1 =  -0.513932
      LUMO is     4  A1 =   0.704484

      total scf energy =  -39.7259654632

  docc = [ 3 0 1 1 ]
  nbasis = 9

  Molecular formula CH4

  MPQC options:
    matrixkit     = 
    filename      = symm3_ch4_c2v_scfsto3gauto
    restart_file  = symm3_ch4_c2v_scfsto3gauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 52090 bytes
  integral cache = 31947190 bytes
  nuclear repulsion energy =   13.3191917955

                   873 integrals
  iter     1 energy =  -39.7259654632 delta = 4.59748e-01
                   873 integrals
  iter     2 energy =  -39.7259654632 delta = 2.14669e-08
                   873 integrals
  iter     3 energy =  -39.7259654632 delta = 1.00968e-08

  HOMO is     3  A1 =  -0.513932
  LUMO is     4  A1 =   0.704484

  total scf energy =  -39.7259654632

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C  -0.0000000000   0.0000000000  -0.0000000000
       2   H  -0.0000000000   0.0116459282   0.0081551752
       3   H   0.0116459282  -0.0000000000  -0.0081551752
       4   H  -0.0000000000  -0.0116459282   0.0081551752
       5   H  -0.0116459282  -0.0000000000  -0.0081551752

  Value of the MolecularEnergy:  -39.7259654632


  Gradient of the MolecularEnergy:
      1    0.0284345347

  Function Parameters:
    value_accuracy    = 3.653999e-10 (1.000000e-08) (computed)
    gradient_accuracy = 3.653999e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH4
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000     0.0000000000]
         2     H [   -0.0000000000     0.8978879892     0.6346005682]
         3     H [    0.8978879892     0.0000000000    -0.6346005682]
         4     H [   -0.0000000000    -0.8978879892     0.6346005682]
         5     H [   -0.8978879892    -0.0000000000    -0.6346005682]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.09951    1    2         C-H
      STRE       s2     1.09951    1    3         C-H
      STRE       s3     1.09951    1    4         C-H
      STRE       s4     1.09951    1    5         C-H
    Bends:
      BEND       b1   109.45837    2    1    3      H-C-H
      BEND       b2   109.49693    2    1    4      H-C-H
      BEND       b3   109.45837    3    1    4      H-C-H
      BEND       b4   109.45837    2    1    5      H-C-H
      BEND       b5   109.49693    3    1    5      H-C-H
      BEND       b6   109.45837    4    1    5      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 9
    nshell = 6
    nprim  = 18
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    C   -0.192240  3.076757  3.115482
      2    H    0.048060  0.951940
      3    H    0.048060  0.951940
      4    H    0.048060  0.951940
      5    H    0.048060  0.951940

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "symm3_ch4_c2v_scfsto3gauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.30 0.31
  NAO:                        0.01 0.01
  calc:                       0.08 0.10
    compute gradient:         0.06 0.06
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.04 0.05
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.03 0.03
    vector:                   0.02 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00
  input:                      0.20 0.20
    vector:                   0.05 0.05
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.03 0.03
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Apr  7 06:10:19 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_ch4_c2v_scfsto3gauto.qci0000644001335200001440000001664510250460756024501 0ustar  cljanssusersh2ostack_c1_:
     O         0.00000000     0.7      0.36937294
     H         0.78397590     0.7     -0.18468647
     H        -0.78397590     0.7     -0.18468647
     O         0.00000000    -0.7      0.36937294
     H         0.78397590    -0.7     -0.18468647
     H        -0.78397590    -0.70010 -0.18468647

ch4_c2v_:
      C     0.0000000000     0.0000000000     0.0000000000
      H    -0.0000000000     0.8978879892     0.6346005682
      H     0.8978879892     0.0000000000    -0.6346005682
      H    -0.0000000000    -0.8978879892     0.6346005682
      H    -0.8978879892    -0.0000000000    -0.6346005682

hcn_c2v_:
      H     0.0000000000     0.0000000000    -0.0206369322
      C     0.0000000000     0.0000000000     1.0582603897
      N     0.0000000000     0.0000000000     2.2403465425

test_molecule_multiplicity:
1               1               1                              1               1               1
                              1               1               3
                              1               1               1
                              1               1               1
                              1               1               1
                              1

frequencies:
no
test_molecule_symmetry:
auto            auto            auto                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto

gradient:
yes
socc:
auto
optimize:
no
docc:
auto
c2h2_c2h_:
      C     0.1000000000     0.0000000000     0.5838473500
      C    -0.1000000000     0.0000000000    -0.5838473500
      H    -0.1000000000     0.0000000000     1.6481778250
      H     0.1000000000     0.0000000000    -1.6481778250

fzc:

grid:
default
test_molecule:
he_d2h_         h2o_c2v_        h2orot_c2v_                            h2ostack_c2v_   h2ostack_c1_    az_c2_
                            c2h4_d2h_       c2h4_d2_        c2h4_c2v_
                            c2h2_d2h_       ch4_c2v_        hno_cs_
                            nh3_cs_         c2h6_c2h_       c2h4f2_c2h_
                            c2h2cl2f2_ci_   ch2nh_cs_       hcn_c2v_
                            c2h2_c2h_

c2h2_d2h_:
      C     0.0000000000     0.0000000000     0.5838473500
      C     0.0000000000     0.0000000000    -0.5838473500
      H     0.0000000000     0.0000000000     1.6481778250
      H     0.0000000000     0.0000000000    -1.6481778250

hno_cs_:
      H     0.0006818551     0.0049963947     0.0000000000
      N     1.0649376841    -0.0108821445     0.0000000000
      O     1.4469604608     1.1545857497     0.0000000000

c2h2cl2f2_ci_:
      C    -0.7649739588    -0.0000000251    -0.0000000000
      C     0.7649739588     0.0000000251     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
     Cl    -1.1648059586    -0.5137883349    -0.8899130700
      F    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
     Cl     1.1648059586     0.5137883349     0.8899130700
      F     1.1648059586     0.5137883349    -0.8899130700

he_d2h_:
    He          0.78397590     0.00000000    -0.18468647

c2h4f2_c2h_:
      C    -0.7649739588    -0.0000000000    -0.0000000000
      C     0.7649739588     0.0000000000     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
      H    -1.1648059586    -0.5137883349    -0.8899130700
      F    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
      H     1.1648059586     0.5137883349     0.8899130700
      F     1.1648059586     0.5137883349    -0.8899130700

basis:
STO-3G
restart:
no
test_basis:
STO-3G
az_c2_:
  N   0.0000000000   0.0000000000  -0.7814182104
  H   0.0000000000   0.0000000000  -1.7823843977
  C  -0.1305239413  -1.0256877124   0.0677647705
  C   0.1305239413   1.0256877124   0.0677647705
  H   0.9573953321   1.7135654218  -0.0065552280
  H  -0.9573953321  -1.7135654218  -0.0065552280
  H   0.6519242803  -1.2285756006   0.7650438540
  H  -0.6519242803   1.2285756006   0.7650438540

c2h4_d2h_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.0000000000     0.9349720000     1.2491900312
      H    -0.0000000000     0.9349720000    -1.2491900312
      H     0.0000000000    -0.9349720000     1.2491900312
      H     0.0000000000    -0.9349720000    -1.2491900312

h2ostack_c2v_:
     O          0.00000000     0.70000000     0.36937294
     H          0.78397590     0.70000000    -0.18468647
     H         -0.78397590     0.70000000    -0.18468647
     O          0.00000000    -0.70000000     0.36937294
     H          0.78397590    -0.70000000    -0.18468647
     H         -0.78397590    -0.70000000    -0.18468647

method:
scf
followed:

fzv:

fixed:

test_method:
scf
c2h4_d2_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.1000000000     0.9349720000     1.2491900312
      H    -0.1000000000    -0.9349720000     1.2491900312
      H     0.1000000000    -0.9349720000    -1.2491900312
      H    -0.1000000000     0.9349720000    -1.2491900312

c2h6_c2h_:
      C    -0.7649739588    -0.0000000251    -0.0000000000
      C     0.7649739588     0.0000000251     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
      H    -1.1648059586    -0.5137883349    -0.8899130700
      H    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
      H     1.1648059586     0.5137883349     0.8899130700
      H     1.1648059586     0.5137883349    -0.8899130700

label:
symmetry test series 3
h2orot_c2v_:
     O          0.0     0.0     0.36937294
     H          0.5    -0.5    -0.18468647
     H         -0.5     0.5    -0.18468647

nh3_cs_:
      N     0.0000000        0.1009222754     0.0000000000
      H     0.9306492374    -0.3249332948     0.0000000000
      H    -0.4653246187    -0.3249331830    -0.8059658816
      H    -0.4653246187    -0.3249331830     0.8059658816

state:
1
molecule:
      C     0.0000000000     0.0000000000     0.0000000000
      H    -0.0000000000     0.8978879892     0.6346005682
      H     0.8978879892     0.0000000000    -0.6346005682
      H    -0.0000000000    -0.8978879892     0.6346005682
      H    -0.8978879892    -0.0000000000    -0.6346005682

h2o_c2v_:
     O          0.00000000     0.00000000     0.36937294 
     H          0.78397590     0.00000000    -0.18468647 
     H         -0.78397590     0.00000000    -0.18468647 

c2h4_c2v_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.0000000000     0.9349720000     1.2491900312
      H     0.0000000000    -0.9349720000     1.2491900312
      H     0.9349720000    -0.0000000000    -1.2491900312
      H    -0.9349720000     0.0000000000    -1.2491900312

ch2nh_cs_:
      C     0.0052528981    -0.0034481158     0.0000000000
      N     1.2911616648    -0.0104742704     0.0000000000
      H    -0.6303987559     0.9005568554     0.0000000000
      H     1.6202353303     0.9675208104     0.0000000000
      H    -0.5232511373    -0.9688452795     0.0000000000

checkpoint:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_h2o_c2v_scfsto3gauto.in0000644001335200001440000000274510250460756024341 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 3
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372940000 ]
     H     [     0.783975900000     0.000000000000    -0.184686470000 ]
     H     [    -0.783975900000     0.000000000000    -0.184686470000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_h2o_c2v_scfsto3gauto.out0000644001335200001440000001651610250460756024543 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:10:19 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Molecule: setting point group to c2v

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164826

                       565 integrals
      iter     1 energy =  -74.6468200605 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205737 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588686 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496992 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021278 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024807 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024819 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024819

  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = symm3_h2o_c2v_scfsto3gauto
    restart_file  = symm3_h2o_c2v_scfsto3gauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  iter     1 energy =  -74.9607024819 delta = 7.73012e-01
                   565 integrals
  iter     2 energy =  -74.9607024819 delta = 1.42037e-09

  HOMO is     1  B2 =  -0.386942
  LUMO is     4  A1 =   0.592900

  total scf energy =  -74.9607024819

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0729842550
       2   H  -0.0120904584  -0.0000000000   0.0364921275
       3   H   0.0120904584  -0.0000000000   0.0364921275

  Value of the MolecularEnergy:  -74.9607024819


  Gradient of the MolecularEnergy:
      1    0.0601402147
      2    0.0033737894

  Function Parameters:
    value_accuracy    = 3.528157e-10 (1.000000e-08) (computed)
    gradient_accuracy = 3.528157e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.0620074889]
         2     H [    0.7839759000     0.0000000000    -0.4920519211]
         3     H [   -0.7839759000    -0.0000000000    -0.4920519211]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.96000    1    2         O-H
      STRE       s2     0.96000    1    3         O-H
    Bends:
      BEND       b1   109.50000    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 7
    nshell = 4
    nprim  = 12
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    O   -0.404502  3.732558  4.671944
      2    H    0.202251  0.797749
      3    H    0.202251  0.797749

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "symm3_h2o_c2v_scfsto3gauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.26 0.26
  NAO:                        0.01 0.01
  calc:                       0.06 0.06
    compute gradient:         0.04 0.04
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.03 0.03
        contribution:         0.01 0.01
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        setup:                0.02 0.02
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00
  input:                      0.19 0.19
    vector:                   0.05 0.05
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.03 0.03
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Apr  7 06:10:20 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_h2o_c2v_scfsto3gauto.qci0000644001335200001440000001645410250460756024511 0ustar  cljanssusersh2ostack_c1_:
     O         0.00000000     0.7      0.36937294
     H         0.78397590     0.7     -0.18468647
     H        -0.78397590     0.7     -0.18468647
     O         0.00000000    -0.7      0.36937294
     H         0.78397590    -0.7     -0.18468647
     H        -0.78397590    -0.70010 -0.18468647

ch4_c2v_:
      C     0.0000000000     0.0000000000     0.0000000000
      H    -0.0000000000     0.8978879892     0.6346005682
      H     0.8978879892     0.0000000000    -0.6346005682
      H    -0.0000000000    -0.8978879892     0.6346005682
      H    -0.8978879892    -0.0000000000    -0.6346005682

hcn_c2v_:
      H     0.0000000000     0.0000000000    -0.0206369322
      C     0.0000000000     0.0000000000     1.0582603897
      N     0.0000000000     0.0000000000     2.2403465425

test_molecule_multiplicity:
1               1               1                              1               1               1
                              1               1               3
                              1               1               1
                              1               1               1
                              1               1               1
                              1

frequencies:
no
test_molecule_symmetry:
auto            auto            auto                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto

gradient:
yes
socc:
auto
optimize:
no
docc:
auto
c2h2_c2h_:
      C     0.1000000000     0.0000000000     0.5838473500
      C    -0.1000000000     0.0000000000    -0.5838473500
      H    -0.1000000000     0.0000000000     1.6481778250
      H     0.1000000000     0.0000000000    -1.6481778250

fzc:

grid:
default
test_molecule:
he_d2h_         h2o_c2v_        h2orot_c2v_                            h2ostack_c2v_   h2ostack_c1_    az_c2_
                            c2h4_d2h_       c2h4_d2_        c2h4_c2v_
                            c2h2_d2h_       ch4_c2v_        hno_cs_
                            nh3_cs_         c2h6_c2h_       c2h4f2_c2h_
                            c2h2cl2f2_ci_   ch2nh_cs_       hcn_c2v_
                            c2h2_c2h_

c2h2_d2h_:
      C     0.0000000000     0.0000000000     0.5838473500
      C     0.0000000000     0.0000000000    -0.5838473500
      H     0.0000000000     0.0000000000     1.6481778250
      H     0.0000000000     0.0000000000    -1.6481778250

hno_cs_:
      H     0.0006818551     0.0049963947     0.0000000000
      N     1.0649376841    -0.0108821445     0.0000000000
      O     1.4469604608     1.1545857497     0.0000000000

c2h2cl2f2_ci_:
      C    -0.7649739588    -0.0000000251    -0.0000000000
      C     0.7649739588     0.0000000251     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
     Cl    -1.1648059586    -0.5137883349    -0.8899130700
      F    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
     Cl     1.1648059586     0.5137883349     0.8899130700
      F     1.1648059586     0.5137883349    -0.8899130700

he_d2h_:
    He          0.78397590     0.00000000    -0.18468647

c2h4f2_c2h_:
      C    -0.7649739588    -0.0000000000    -0.0000000000
      C     0.7649739588     0.0000000000     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
      H    -1.1648059586    -0.5137883349    -0.8899130700
      F    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
      H     1.1648059586     0.5137883349     0.8899130700
      F     1.1648059586     0.5137883349    -0.8899130700

basis:
STO-3G
restart:
no
test_basis:
STO-3G
az_c2_:
  N   0.0000000000   0.0000000000  -0.7814182104
  H   0.0000000000   0.0000000000  -1.7823843977
  C  -0.1305239413  -1.0256877124   0.0677647705
  C   0.1305239413   1.0256877124   0.0677647705
  H   0.9573953321   1.7135654218  -0.0065552280
  H  -0.9573953321  -1.7135654218  -0.0065552280
  H   0.6519242803  -1.2285756006   0.7650438540
  H  -0.6519242803   1.2285756006   0.7650438540

c2h4_d2h_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.0000000000     0.9349720000     1.2491900312
      H    -0.0000000000     0.9349720000    -1.2491900312
      H     0.0000000000    -0.9349720000     1.2491900312
      H     0.0000000000    -0.9349720000    -1.2491900312

h2ostack_c2v_:
     O          0.00000000     0.70000000     0.36937294
     H          0.78397590     0.70000000    -0.18468647
     H         -0.78397590     0.70000000    -0.18468647
     O          0.00000000    -0.70000000     0.36937294
     H          0.78397590    -0.70000000    -0.18468647
     H         -0.78397590    -0.70000000    -0.18468647

method:
scf
followed:

fzv:

fixed:

test_method:
scf
c2h4_d2_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.1000000000     0.9349720000     1.2491900312
      H    -0.1000000000    -0.9349720000     1.2491900312
      H     0.1000000000    -0.9349720000    -1.2491900312
      H    -0.1000000000     0.9349720000    -1.2491900312

c2h6_c2h_:
      C    -0.7649739588    -0.0000000251    -0.0000000000
      C     0.7649739588     0.0000000251     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
      H    -1.1648059586    -0.5137883349    -0.8899130700
      H    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
      H     1.1648059586     0.5137883349     0.8899130700
      H     1.1648059586     0.5137883349    -0.8899130700

label:
symmetry test series 3
h2orot_c2v_:
     O          0.0     0.0     0.36937294
     H          0.5    -0.5    -0.18468647
     H         -0.5     0.5    -0.18468647

nh3_cs_:
      N     0.0000000        0.1009222754     0.0000000000
      H     0.9306492374    -0.3249332948     0.0000000000
      H    -0.4653246187    -0.3249331830    -0.8059658816
      H    -0.4653246187    -0.3249331830     0.8059658816

state:
1
molecule:
     O          0.00000000     0.00000000     0.36937294 
     H          0.78397590     0.00000000    -0.18468647 
     H         -0.78397590     0.00000000    -0.18468647 

h2o_c2v_:
     O          0.00000000     0.00000000     0.36937294 
     H          0.78397590     0.00000000    -0.18468647 
     H         -0.78397590     0.00000000    -0.18468647 

c2h4_c2v_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.0000000000     0.9349720000     1.2491900312
      H     0.0000000000    -0.9349720000     1.2491900312
      H     0.9349720000    -0.0000000000    -1.2491900312
      H    -0.9349720000     0.0000000000    -1.2491900312

ch2nh_cs_:
      C     0.0052528981    -0.0034481158     0.0000000000
      N     1.2911616648    -0.0104742704     0.0000000000
      H    -0.6303987559     0.9005568554     0.0000000000
      H     1.6202353303     0.9675208104     0.0000000000
      H    -0.5232511373    -0.9688452795     0.0000000000

checkpoint:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_h2orot_c2v_scfsto3gauto.in0000644001335200001440000000274510250460756025066 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 3
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372940000 ]
     H     [     0.500000000000    -0.500000000000    -0.184686470000 ]
     H     [    -0.500000000000     0.500000000000    -0.184686470000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_h2orot_c2v_scfsto3gauto.out0000644001335200001440000001711010250460756025257 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:10:20 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Molecule: setting point group to c2v

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 2.01098
      Minimum orthogonalization residual = 0.303344
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 2.01098
  Minimum orthogonalization residual = 0.303344
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.7993564829

                       565 integrals
      iter     1 energy =  -74.6554601634 delta = 7.43717e-01
                       565 integrals
      iter     2 energy =  -74.9260346812 delta = 2.25644e-01
                       565 integrals
      iter     3 energy =  -74.9435796100 delta = 7.01849e-02
                       565 integrals
      iter     4 energy =  -74.9442040946 delta = 1.54058e-02
                       565 integrals
      iter     5 energy =  -74.9442356303 delta = 3.67231e-03
                       565 integrals
      iter     6 energy =  -74.9442358110 delta = 2.68791e-04
                       565 integrals
      iter     7 energy =  -74.9442358110 delta = 1.15346e-06

      HOMO is     1  B2 =  -0.396970
      LUMO is     4  A1 =   0.667686

      total scf energy =  -74.9442358110

  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = symm3_h2orot_c2v_scfsto3gauto
    restart_file  = symm3_h2orot_c2v_scfsto3gauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.7993564829

                   565 integrals
  iter     1 energy =  -74.9442358110 delta = 7.72943e-01
                   565 integrals
  iter     2 energy =  -74.9442358110 delta = 2.20676e-10

  HOMO is     1  B2 =  -0.396970
  LUMO is     4  A1 =   0.667686

  total scf energy =  -74.9442358110

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O   0.0000000000   0.0000000000  -0.1719799668
       2   H  -0.0748702620   0.0748702620   0.0859899834
       3   H   0.0748702620  -0.0748702620   0.0859899834

  Value of the MolecularEnergy:  -74.9442358110


  Gradient of the MolecularEnergy:
      1    0.1474394121
      2   -0.1244081897

  Function Parameters:
    value_accuracy    = 5.963867e-11 (1.000000e-08) (computed)
    gradient_accuracy = 5.963867e-09 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      symmetry_frame = [
        [  0.7071067811865476  0.7071067811865476  0.0000000000000000]
        [ -0.7071067811865476  0.7071067811865476  0.0000000000000000]
        [  0.0000000000000000 -0.0000000000000000  1.0000000000000000]]
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.0620074889]
         2     H [    0.5000000000    -0.5000000000    -0.4920519211]
         3     H [   -0.5000000000     0.5000000000    -0.4920519211]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.89832    1    2         O-H
      STRE       s2     0.89832    1    3         O-H
    Bends:
      BEND       b1   103.83846    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 7
    nshell = 4
    nprim  = 12
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    O   -0.436192  3.699952  4.736240
      2    H    0.218096  0.781904
      3    H    0.218096  0.781904

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "symm3_h2orot_c2v_scfsto3gauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.44 0.49
  NAO:                        0.01 0.01
  calc:                       0.26 0.30
    compute gradient:         0.04 0.04
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.03 0.03
        contribution:         0.01 0.01
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.02 0.02
    vector:                   0.01 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.17 0.19
    vector:                   0.03 0.05
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.03 0.03
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Apr  7 06:10:20 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_h2orot_c2v_scfsto3gauto.qci0000644001335200001440000001637710250460756025242 0ustar  cljanssusersh2ostack_c1_:
     O         0.00000000     0.7      0.36937294
     H         0.78397590     0.7     -0.18468647
     H        -0.78397590     0.7     -0.18468647
     O         0.00000000    -0.7      0.36937294
     H         0.78397590    -0.7     -0.18468647
     H        -0.78397590    -0.70010 -0.18468647

ch4_c2v_:
      C     0.0000000000     0.0000000000     0.0000000000
      H    -0.0000000000     0.8978879892     0.6346005682
      H     0.8978879892     0.0000000000    -0.6346005682
      H    -0.0000000000    -0.8978879892     0.6346005682
      H    -0.8978879892    -0.0000000000    -0.6346005682

hcn_c2v_:
      H     0.0000000000     0.0000000000    -0.0206369322
      C     0.0000000000     0.0000000000     1.0582603897
      N     0.0000000000     0.0000000000     2.2403465425

test_molecule_multiplicity:
1               1               1                              1               1               1
                              1               1               3
                              1               1               1
                              1               1               1
                              1               1               1
                              1

frequencies:
no
test_molecule_symmetry:
auto            auto            auto                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto

gradient:
yes
socc:
auto
optimize:
no
docc:
auto
c2h2_c2h_:
      C     0.1000000000     0.0000000000     0.5838473500
      C    -0.1000000000     0.0000000000    -0.5838473500
      H    -0.1000000000     0.0000000000     1.6481778250
      H     0.1000000000     0.0000000000    -1.6481778250

fzc:

grid:
default
test_molecule:
he_d2h_         h2o_c2v_        h2orot_c2v_                            h2ostack_c2v_   h2ostack_c1_    az_c2_
                            c2h4_d2h_       c2h4_d2_        c2h4_c2v_
                            c2h2_d2h_       ch4_c2v_        hno_cs_
                            nh3_cs_         c2h6_c2h_       c2h4f2_c2h_
                            c2h2cl2f2_ci_   ch2nh_cs_       hcn_c2v_
                            c2h2_c2h_

c2h2_d2h_:
      C     0.0000000000     0.0000000000     0.5838473500
      C     0.0000000000     0.0000000000    -0.5838473500
      H     0.0000000000     0.0000000000     1.6481778250
      H     0.0000000000     0.0000000000    -1.6481778250

hno_cs_:
      H     0.0006818551     0.0049963947     0.0000000000
      N     1.0649376841    -0.0108821445     0.0000000000
      O     1.4469604608     1.1545857497     0.0000000000

c2h2cl2f2_ci_:
      C    -0.7649739588    -0.0000000251    -0.0000000000
      C     0.7649739588     0.0000000251     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
     Cl    -1.1648059586    -0.5137883349    -0.8899130700
      F    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
     Cl     1.1648059586     0.5137883349     0.8899130700
      F     1.1648059586     0.5137883349    -0.8899130700

he_d2h_:
    He          0.78397590     0.00000000    -0.18468647

c2h4f2_c2h_:
      C    -0.7649739588    -0.0000000000    -0.0000000000
      C     0.7649739588     0.0000000000     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
      H    -1.1648059586    -0.5137883349    -0.8899130700
      F    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
      H     1.1648059586     0.5137883349     0.8899130700
      F     1.1648059586     0.5137883349    -0.8899130700

basis:
STO-3G
restart:
no
test_basis:
STO-3G
az_c2_:
  N   0.0000000000   0.0000000000  -0.7814182104
  H   0.0000000000   0.0000000000  -1.7823843977
  C  -0.1305239413  -1.0256877124   0.0677647705
  C   0.1305239413   1.0256877124   0.0677647705
  H   0.9573953321   1.7135654218  -0.0065552280
  H  -0.9573953321  -1.7135654218  -0.0065552280
  H   0.6519242803  -1.2285756006   0.7650438540
  H  -0.6519242803   1.2285756006   0.7650438540

c2h4_d2h_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.0000000000     0.9349720000     1.2491900312
      H    -0.0000000000     0.9349720000    -1.2491900312
      H     0.0000000000    -0.9349720000     1.2491900312
      H     0.0000000000    -0.9349720000    -1.2491900312

h2ostack_c2v_:
     O          0.00000000     0.70000000     0.36937294
     H          0.78397590     0.70000000    -0.18468647
     H         -0.78397590     0.70000000    -0.18468647
     O          0.00000000    -0.70000000     0.36937294
     H          0.78397590    -0.70000000    -0.18468647
     H         -0.78397590    -0.70000000    -0.18468647

method:
scf
followed:

fzv:

fixed:

test_method:
scf
c2h4_d2_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.1000000000     0.9349720000     1.2491900312
      H    -0.1000000000    -0.9349720000     1.2491900312
      H     0.1000000000    -0.9349720000    -1.2491900312
      H    -0.1000000000     0.9349720000    -1.2491900312

c2h6_c2h_:
      C    -0.7649739588    -0.0000000251    -0.0000000000
      C     0.7649739588     0.0000000251     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
      H    -1.1648059586    -0.5137883349    -0.8899130700
      H    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
      H     1.1648059586     0.5137883349     0.8899130700
      H     1.1648059586     0.5137883349    -0.8899130700

label:
symmetry test series 3
h2orot_c2v_:
     O          0.0     0.0     0.36937294
     H          0.5    -0.5    -0.18468647
     H         -0.5     0.5    -0.18468647

nh3_cs_:
      N     0.0000000        0.1009222754     0.0000000000
      H     0.9306492374    -0.3249332948     0.0000000000
      H    -0.4653246187    -0.3249331830    -0.8059658816
      H    -0.4653246187    -0.3249331830     0.8059658816

state:
1
molecule:
     O          0.0     0.0     0.36937294
     H          0.5    -0.5    -0.18468647
     H         -0.5     0.5    -0.18468647

h2o_c2v_:
     O          0.00000000     0.00000000     0.36937294 
     H          0.78397590     0.00000000    -0.18468647 
     H         -0.78397590     0.00000000    -0.18468647 

c2h4_c2v_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.0000000000     0.9349720000     1.2491900312
      H     0.0000000000    -0.9349720000     1.2491900312
      H     0.9349720000    -0.0000000000    -1.2491900312
      H    -0.9349720000     0.0000000000    -1.2491900312

ch2nh_cs_:
      C     0.0052528981    -0.0034481158     0.0000000000
      N     1.2911616648    -0.0104742704     0.0000000000
      H    -0.6303987559     0.9005568554     0.0000000000
      H     1.6202353303     0.9675208104     0.0000000000
      H    -0.5232511373    -0.9688452795     0.0000000000

checkpoint:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_h2ostack_c1_scfsto3gauto.in0000644001335200001440000000327510250460756025177 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 3
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.700000000000     0.369372940000 ]
     H     [     0.783975900000     0.700000000000    -0.184686470000 ]
     H     [    -0.783975900000     0.700000000000    -0.184686470000 ]
     O     [     0.000000000000    -0.700000000000     0.369372940000 ]
     H     [     0.783975900000    -0.700000000000    -0.184686470000 ]
     H     [    -0.783975900000    -0.700100000000    -0.184686470000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_h2ostack_c1_scfsto3gauto.out0000644001335200001440000002415310250460756025376 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:10:21 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Molecule: setting point group to c1

  IntCoorGen: generated 19 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 12 coordinates
      found 8 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 10 ]
      nbasis = 14

  CLSCF::init: total charge = 0

  docc = [ 10 ]
  nbasis = 14

  Molecular formula H4O2

  MPQC options:
    matrixkit     = 
    filename      = symm3_h2ostack_c1_scfsto3gauto
    restart_file  = symm3_h2ostack_c1_scfsto3gauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 80376 bytes
  integral cache = 31917944 bytes
  Using symmetric orthogonalization.
  n(SO):            14
  Maximum orthogonalization residual = 2.46627
  Minimum orthogonalization residual = 0.276486
  Using symmetric orthogonalization.
  n(SO):            14
  Maximum orthogonalization residual = 2.46627
  Minimum orthogonalization residual = 0.276486
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 80376 bytes
      integral cache = 31917944 bytes
      Starting from core Hamiltonian guess

      nuclear repulsion energy =   53.7399903911

                      7214 integrals
      iter     1 energy = -148.6535946951 delta = 5.84055e-01
                      7210 integrals
      iter     2 energy = -149.2720143289 delta = 1.68875e-01
                      7218 integrals
      iter     3 energy = -149.3163729900 delta = 5.61158e-02
                      7208 integrals
      iter     4 energy = -149.3211625080 delta = 2.60922e-02
                      7204 integrals
      iter     5 energy = -149.3214999882 delta = 6.29238e-03
                      7218 integrals
      iter     6 energy = -149.3215737004 delta = 3.34645e-03
                      7208 integrals
      iter     7 energy = -149.3215761890 delta = 5.83472e-04
                      7218 integrals
      iter     8 energy = -149.3215764147 delta = 1.92384e-04
                      7218 integrals
      iter     9 energy = -149.3215764159 delta = 7.82700e-06
                      7210 integrals
      iter    10 energy = -149.3215764160 delta = 2.98185e-06
                      7208 integrals
      iter    11 energy = -149.3215764162 delta = 3.35068e-06
                      7218 integrals
      iter    12 energy = -149.3215764164 delta = 1.27126e-05
                      7218 integrals
      iter    13 energy = -149.3215764165 delta = 1.61553e-05

      HOMO is    10   A =   0.030557
      LUMO is    11   A =   0.475050

      total scf energy = -149.3215764165

  nuclear repulsion energy =   53.7399903911

                  7214 integrals
  iter     1 energy = -149.3215763313 delta = 6.14679e-01
                  7252 integrals
  iter     2 energy = -149.3215764164 delta = 5.93725e-07
                  7218 integrals
  iter     3 energy = -149.3215764164 delta = 2.25519e-07
                  7218 integrals
  iter     4 energy = -149.3215764164 delta = 1.41788e-07
                  7218 integrals
  iter     5 energy = -149.3215764164 delta = 2.26973e-07
                  7217 integrals
  iter     6 energy = -149.3215764164 delta = 1.38159e-07
                  7218 integrals
  iter     7 energy = -149.3215764164 delta = 7.18843e-08
                  7332 integrals
  iter     8 energy = -149.3215764164 delta = 1.16632e-08
                  7218 integrals
  iter     9 energy = -149.3215764164 delta = 1.06712e-08

  HOMO is    10   A =   0.030557
  LUMO is    11   A =   0.475050

  total scf energy = -149.3215764164

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O  -0.0000073110  -1.1011552571  -0.0489042756
       2   H   0.0064673906  -0.0497659446   0.0244330251
       3   H  -0.0064653938  -0.0497504077   0.0244335553
       4   O   0.0000037663   1.1010556224  -0.0488477079
       5   H   0.0064715930   0.0498114267   0.0244417141
       6   H  -0.0064700450   0.0498045604   0.0244436891

  Value of the MolecularEnergy: -149.3215764164


  Gradient of the MolecularEnergy:
      1   -0.0000057429
      2    0.0343722287
      3   -0.9243891846
      4   -0.0000047649
      5   -0.0000409831
      6   -0.0073125199
      7    0.0000781548
      8   -0.7872375171

  Function Parameters:
    value_accuracy    = 9.858081e-09 (1.000000e-08) (computed)
    gradient_accuracy = 9.858081e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H4O2
    molecule: (
      symmetry = c1
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.7000027979     0.0620074889]
         2     H [    0.7839759000     0.7000027979    -0.4920519211]
         3     H [   -0.7839759000     0.7000027979    -0.4920519211]
         4     O [    0.0000000000    -0.6999972021     0.0620074889]
         5     H [    0.7839759000    -0.6999972021    -0.4920519211]
         6     H [   -0.7839759000    -0.7000972021    -0.4920519211]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783   15.99491    1.00783
        1.00783

    Bonds:
      STRE       s1     0.96000    1    2         O-H
      STRE       s2     0.96000    1    3         O-H
      STRE       s3     1.40000    1    4         O-O
      STRE       s4     0.96000    4    5         O-H
      STRE       s5     0.96000    4    6         O-H
    Bends:
      BEND       b1   109.50000    2    1    3      H-O-H
      BEND       b2    90.00000    2    1    4      H-O-O
      BEND       b3    90.00000    3    1    4      H-O-O
      BEND       b4    90.00000    1    4    5      O-O-H
      BEND       b5    90.00597    1    4    6      O-O-H
      BEND       b6   109.50000    5    4    6      H-O-H
    Torsions:
      TORS       t1    -0.00000    2    1    4    5   H-O-O-H
      TORS       t2   109.50000    3    1    4    5   H-O-O-H
      TORS       t3  -109.50000    2    1    4    6   H-O-O-H
      TORS       t4    -0.00000    3    1    4    6   H-O-O-H
    Out of Plane:
      OUT        o1   -70.50000    2    1    3    4   H-O-H-O
      OUT        o2    70.50000    3    1    2    4   H-O-H-O
      OUT        o3   -70.50000    5    4    1    6   H-O-O-H
      OUT        o4    70.50000    6    4    1    5   H-O-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 14
    nshell = 8
    nprim  = 24
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    O   -0.338360  3.728798  4.609562
      2    H    0.169167  0.830833
      3    H    0.169169  0.830831
      4    O   -0.338351  3.728880  4.609471
      5    H    0.169190  0.830810
      6    H    0.169186  0.830814

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 10
    docc = [ 10 ]

  The following keywords in "symm3_h2ostack_c1_scfsto3gauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.58 0.59
  NAO:                        0.01 0.01
  calc:                       0.43 0.43
    compute gradient:         0.20 0.22
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.00 0.01
      two electron gradient:  0.17 0.19
        contribution:         0.10 0.11
          start thread:       0.10 0.11
          stop thread:        0.00 0.00
        setup:                0.07 0.07
    vector:                   0.22 0.21
      density:                0.02 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.08 0.06
        accum:                0.00 0.00
        ao_gmat:              0.06 0.06
          start thread:       0.06 0.05
          stop thread:        0.00 0.01
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00
      vector:                 0.10 0.11
        density:              0.00 0.00
        evals:                0.01 0.01
        extrap:               0.03 0.01
        fock:                 0.04 0.07
          accum:              0.00 0.00
          ao_gmat:            0.04 0.06
            start thread:     0.04 0.05
            stop thread:      0.00 0.01
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.14 0.14

  End Time: Sun Apr  7 06:10:21 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_h2ostack_c1_scfsto3gauto.qci0000644001335200001440000001665210250460756025350 0ustar  cljanssusersh2ostack_c1_:
     O         0.00000000     0.7      0.36937294
     H         0.78397590     0.7     -0.18468647
     H        -0.78397590     0.7     -0.18468647
     O         0.00000000    -0.7      0.36937294
     H         0.78397590    -0.7     -0.18468647
     H        -0.78397590    -0.70010 -0.18468647

ch4_c2v_:
      C     0.0000000000     0.0000000000     0.0000000000
      H    -0.0000000000     0.8978879892     0.6346005682
      H     0.8978879892     0.0000000000    -0.6346005682
      H    -0.0000000000    -0.8978879892     0.6346005682
      H    -0.8978879892    -0.0000000000    -0.6346005682

hcn_c2v_:
      H     0.0000000000     0.0000000000    -0.0206369322
      C     0.0000000000     0.0000000000     1.0582603897
      N     0.0000000000     0.0000000000     2.2403465425

test_molecule_multiplicity:
1               1               1                              1               1               1
                              1               1               3
                              1               1               1
                              1               1               1
                              1               1               1
                              1

frequencies:
no
test_molecule_symmetry:
auto            auto            auto                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto

gradient:
yes
socc:
auto
optimize:
no
docc:
auto
c2h2_c2h_:
      C     0.1000000000     0.0000000000     0.5838473500
      C    -0.1000000000     0.0000000000    -0.5838473500
      H    -0.1000000000     0.0000000000     1.6481778250
      H     0.1000000000     0.0000000000    -1.6481778250

fzc:

grid:
default
test_molecule:
he_d2h_         h2o_c2v_        h2orot_c2v_                            h2ostack_c2v_   h2ostack_c1_    az_c2_
                            c2h4_d2h_       c2h4_d2_        c2h4_c2v_
                            c2h2_d2h_       ch4_c2v_        hno_cs_
                            nh3_cs_         c2h6_c2h_       c2h4f2_c2h_
                            c2h2cl2f2_ci_   ch2nh_cs_       hcn_c2v_
                            c2h2_c2h_

c2h2_d2h_:
      C     0.0000000000     0.0000000000     0.5838473500
      C     0.0000000000     0.0000000000    -0.5838473500
      H     0.0000000000     0.0000000000     1.6481778250
      H     0.0000000000     0.0000000000    -1.6481778250

hno_cs_:
      H     0.0006818551     0.0049963947     0.0000000000
      N     1.0649376841    -0.0108821445     0.0000000000
      O     1.4469604608     1.1545857497     0.0000000000

c2h2cl2f2_ci_:
      C    -0.7649739588    -0.0000000251    -0.0000000000
      C     0.7649739588     0.0000000251     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
     Cl    -1.1648059586    -0.5137883349    -0.8899130700
      F    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
     Cl     1.1648059586     0.5137883349     0.8899130700
      F     1.1648059586     0.5137883349    -0.8899130700

he_d2h_:
    He          0.78397590     0.00000000    -0.18468647

c2h4f2_c2h_:
      C    -0.7649739588    -0.0000000000    -0.0000000000
      C     0.7649739588     0.0000000000     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
      H    -1.1648059586    -0.5137883349    -0.8899130700
      F    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
      H     1.1648059586     0.5137883349     0.8899130700
      F     1.1648059586     0.5137883349    -0.8899130700

basis:
STO-3G
restart:
no
test_basis:
STO-3G
az_c2_:
  N   0.0000000000   0.0000000000  -0.7814182104
  H   0.0000000000   0.0000000000  -1.7823843977
  C  -0.1305239413  -1.0256877124   0.0677647705
  C   0.1305239413   1.0256877124   0.0677647705
  H   0.9573953321   1.7135654218  -0.0065552280
  H  -0.9573953321  -1.7135654218  -0.0065552280
  H   0.6519242803  -1.2285756006   0.7650438540
  H  -0.6519242803   1.2285756006   0.7650438540

c2h4_d2h_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.0000000000     0.9349720000     1.2491900312
      H    -0.0000000000     0.9349720000    -1.2491900312
      H     0.0000000000    -0.9349720000     1.2491900312
      H     0.0000000000    -0.9349720000    -1.2491900312

h2ostack_c2v_:
     O          0.00000000     0.70000000     0.36937294
     H          0.78397590     0.70000000    -0.18468647
     H         -0.78397590     0.70000000    -0.18468647
     O          0.00000000    -0.70000000     0.36937294
     H          0.78397590    -0.70000000    -0.18468647
     H         -0.78397590    -0.70000000    -0.18468647

method:
scf
followed:

fzv:

fixed:

test_method:
scf
c2h4_d2_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.1000000000     0.9349720000     1.2491900312
      H    -0.1000000000    -0.9349720000     1.2491900312
      H     0.1000000000    -0.9349720000    -1.2491900312
      H    -0.1000000000     0.9349720000    -1.2491900312

c2h6_c2h_:
      C    -0.7649739588    -0.0000000251    -0.0000000000
      C     0.7649739588     0.0000000251     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
      H    -1.1648059586    -0.5137883349    -0.8899130700
      H    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
      H     1.1648059586     0.5137883349     0.8899130700
      H     1.1648059586     0.5137883349    -0.8899130700

label:
symmetry test series 3
h2orot_c2v_:
     O          0.0     0.0     0.36937294
     H          0.5    -0.5    -0.18468647
     H         -0.5     0.5    -0.18468647

nh3_cs_:
      N     0.0000000        0.1009222754     0.0000000000
      H     0.9306492374    -0.3249332948     0.0000000000
      H    -0.4653246187    -0.3249331830    -0.8059658816
      H    -0.4653246187    -0.3249331830     0.8059658816

state:
1
molecule:
     O         0.00000000     0.7      0.36937294
     H         0.78397590     0.7     -0.18468647
     H        -0.78397590     0.7     -0.18468647
     O         0.00000000    -0.7      0.36937294
     H         0.78397590    -0.7     -0.18468647
     H        -0.78397590    -0.70010 -0.18468647

h2o_c2v_:
     O          0.00000000     0.00000000     0.36937294 
     H          0.78397590     0.00000000    -0.18468647 
     H         -0.78397590     0.00000000    -0.18468647 

c2h4_c2v_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.0000000000     0.9349720000     1.2491900312
      H     0.0000000000    -0.9349720000     1.2491900312
      H     0.9349720000    -0.0000000000    -1.2491900312
      H    -0.9349720000     0.0000000000    -1.2491900312

ch2nh_cs_:
      C     0.0052528981    -0.0034481158     0.0000000000
      N     1.2911616648    -0.0104742704     0.0000000000
      H    -0.6303987559     0.9005568554     0.0000000000
      H     1.6202353303     0.9675208104     0.0000000000
      H    -0.5232511373    -0.9688452795     0.0000000000

checkpoint:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_h2ostack_c2v_scfsto3gauto.in0000644001335200001440000000327510250460756025366 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 3
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.700000000000     0.369372940000 ]
     H     [     0.783975900000     0.700000000000    -0.184686470000 ]
     H     [    -0.783975900000     0.700000000000    -0.184686470000 ]
     O     [     0.000000000000    -0.700000000000     0.369372940000 ]
     H     [     0.783975900000    -0.700000000000    -0.184686470000 ]
     H     [    -0.783975900000    -0.700000000000    -0.184686470000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_h2ostack_c2v_scfsto3gauto.out0000644001335200001440000002266410250460756025572 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:10:21 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Molecule: setting point group to c2v

  IntCoorGen: generated 19 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 12 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             5     2     2     5
      Maximum orthogonalization residual = 2.4663
      Minimum orthogonalization residual = 0.276481
      docc = [ 4 1 1 4 ]
      nbasis = 14

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             5     2     2     5
  Maximum orthogonalization residual = 2.4663
  Minimum orthogonalization residual = 0.276481
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 80376 bytes
      integral cache = 31917944 bytes
      nuclear repulsion energy =   53.7401465473

                      2829 integrals
      iter     1 energy = -148.6535863778 delta = 5.89972e-01
                      2828 integrals
      iter     2 energy = -149.2720059486 delta = 1.74667e-01
                      2831 integrals
      iter     3 energy = -149.3164057107 delta = 5.67180e-02
                      2827 integrals
      iter     4 energy = -149.3211409602 delta = 2.58473e-02
                      2826 integrals
      iter     5 energy = -149.3214939424 delta = 6.80631e-03
                      2831 integrals
      iter     6 energy = -149.3215640880 delta = 3.28037e-03
                      2827 integrals
      iter     7 energy = -149.3215667699 delta = 6.46400e-04
                      2831 integrals
      iter     8 energy = -149.3215670052 delta = 1.95215e-04
                      2831 integrals
      iter     9 energy = -149.3215670062 delta = 8.01440e-06

      HOMO is     4  B2 =   0.030553
      LUMO is     5  A1 =   0.475039

      total scf energy = -149.3215670062

  docc = [ 4 1 1 4 ]
  nbasis = 14

  Molecular formula H4O2

  MPQC options:
    matrixkit     = 
    filename      = symm3_h2ostack_c2v_scfsto3gauto
    restart_file  = symm3_h2ostack_c2v_scfsto3gauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 80376 bytes
  integral cache = 31917944 bytes
  nuclear repulsion energy =   53.7401465473

                  2829 integrals
  iter     1 energy = -149.3215669212 delta = 6.20472e-01
                  2848 integrals
  iter     2 energy = -149.3215670062 delta = 7.28503e-07
                  2831 integrals
  iter     3 energy = -149.3215670062 delta = 2.62590e-07
                  2831 integrals
  iter     4 energy = -149.3215670062 delta = 1.71651e-07
                  2831 integrals
  iter     5 energy = -149.3215670062 delta = 1.94163e-07
                  2873 integrals
  iter     6 energy = -149.3215670063 delta = 6.87156e-08

  HOMO is     4  B2 =   0.030553
  LUMO is     5  A1 =   0.475039

  total scf energy = -149.3215670063

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O   0.0000000000  -1.1011108068  -0.0488739879
       2   H   0.0064695581  -0.0497882064   0.0244369939
       3   H  -0.0064695581  -0.0497882064   0.0244369939
       4   O  -0.0000000000   1.1011108068  -0.0488739879
       5   H   0.0064695581   0.0497882064   0.0244369939
       6   H  -0.0064695581   0.0497882064   0.0244369939

  Value of the MolecularEnergy: -149.3215670063


  Gradient of the MolecularEnergy:
      1    0.0343702468
      2   -0.9243926185
      3   -0.0073075887
      4   -0.7872615794

  Function Parameters:
    value_accuracy    = 5.771286e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.771286e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H4O2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [   -0.0000000000     0.7000000000     0.0620074889]
         2     H [    0.7839759000     0.7000000000    -0.4920519211]
         3     H [   -0.7839759000     0.7000000000    -0.4920519211]
         4     O [   -0.0000000000    -0.7000000000     0.0620074889]
         5     H [    0.7839759000    -0.7000000000    -0.4920519211]
         6     H [   -0.7839759000    -0.7000000000    -0.4920519211]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783   15.99491    1.00783
        1.00783

    Bonds:
      STRE       s1     0.96000    1    2         O-H
      STRE       s2     0.96000    1    3         O-H
      STRE       s3     1.40000    1    4         O-O
      STRE       s4     0.96000    4    5         O-H
      STRE       s5     0.96000    4    6         O-H
    Bends:
      BEND       b1   109.50000    2    1    3      H-O-H
      BEND       b2    90.00000    2    1    4      H-O-O
      BEND       b3    90.00000    3    1    4      H-O-O
      BEND       b4    90.00000    1    4    5      O-O-H
      BEND       b5    90.00000    1    4    6      O-O-H
      BEND       b6   109.50000    5    4    6      H-O-H
    Torsions:
      TORS       t1    -0.00000    2    1    4    5   H-O-O-H
      TORS       t2   109.50000    3    1    4    5   H-O-O-H
      TORS       t3  -109.50000    2    1    4    6   H-O-O-H
      TORS       t4     0.00000    3    1    4    6   H-O-O-H
    Out of Plane:
      OUT        o1   -70.50000    2    1    3    4   H-O-H-O
      OUT        o2    70.50000    3    1    2    4   H-O-H-O
      OUT        o3   -70.50000    5    4    1    6   H-O-O-H
      OUT        o4    70.50000    6    4    1    5   H-O-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 14
    nshell = 8
    nprim  = 24
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    O   -0.338358  3.728838  4.609521
      2    H    0.169179  0.830821
      3    H    0.169179  0.830821
      4    O   -0.338358  3.728838  4.609521
      5    H    0.169179  0.830821
      6    H    0.169179  0.830821

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 10
    docc = [ 4 1 1 4 ]

  The following keywords in "symm3_h2ostack_c2v_scfsto3gauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.44 0.51
  NAO:                        0.02 0.01
  calc:                       0.18 0.25
    compute gradient:         0.12 0.17
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.01 0.01
      two electron gradient:  0.08 0.13
        contribution:         0.01 0.06
          start thread:       0.01 0.02
          stop thread:        0.00 0.03
        setup:                0.07 0.07
    vector:                   0.05 0.08
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.02 0.04
        accum:                0.00 0.00
        ao_gmat:              0.01 0.02
          start thread:       0.01 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.24 0.25
    vector:                   0.08 0.09
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   0.06 0.06
        accum:                0.00 0.00
        ao_gmat:              0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.03 0.02

  End Time: Sun Apr  7 06:10:22 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_h2ostack_c2v_scfsto3gauto.qci0000644001335200001440000001672410250460756025537 0ustar  cljanssusersh2ostack_c1_:
     O         0.00000000     0.7      0.36937294
     H         0.78397590     0.7     -0.18468647
     H        -0.78397590     0.7     -0.18468647
     O         0.00000000    -0.7      0.36937294
     H         0.78397590    -0.7     -0.18468647
     H        -0.78397590    -0.70010 -0.18468647

ch4_c2v_:
      C     0.0000000000     0.0000000000     0.0000000000
      H    -0.0000000000     0.8978879892     0.6346005682
      H     0.8978879892     0.0000000000    -0.6346005682
      H    -0.0000000000    -0.8978879892     0.6346005682
      H    -0.8978879892    -0.0000000000    -0.6346005682

hcn_c2v_:
      H     0.0000000000     0.0000000000    -0.0206369322
      C     0.0000000000     0.0000000000     1.0582603897
      N     0.0000000000     0.0000000000     2.2403465425

test_molecule_multiplicity:
1               1               1                              1               1               1
                              1               1               3
                              1               1               1
                              1               1               1
                              1               1               1
                              1

frequencies:
no
test_molecule_symmetry:
auto            auto            auto                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto

gradient:
yes
socc:
auto
optimize:
no
docc:
auto
c2h2_c2h_:
      C     0.1000000000     0.0000000000     0.5838473500
      C    -0.1000000000     0.0000000000    -0.5838473500
      H    -0.1000000000     0.0000000000     1.6481778250
      H     0.1000000000     0.0000000000    -1.6481778250

fzc:

grid:
default
test_molecule:
he_d2h_         h2o_c2v_        h2orot_c2v_                            h2ostack_c2v_   h2ostack_c1_    az_c2_
                            c2h4_d2h_       c2h4_d2_        c2h4_c2v_
                            c2h2_d2h_       ch4_c2v_        hno_cs_
                            nh3_cs_         c2h6_c2h_       c2h4f2_c2h_
                            c2h2cl2f2_ci_   ch2nh_cs_       hcn_c2v_
                            c2h2_c2h_

c2h2_d2h_:
      C     0.0000000000     0.0000000000     0.5838473500
      C     0.0000000000     0.0000000000    -0.5838473500
      H     0.0000000000     0.0000000000     1.6481778250
      H     0.0000000000     0.0000000000    -1.6481778250

hno_cs_:
      H     0.0006818551     0.0049963947     0.0000000000
      N     1.0649376841    -0.0108821445     0.0000000000
      O     1.4469604608     1.1545857497     0.0000000000

c2h2cl2f2_ci_:
      C    -0.7649739588    -0.0000000251    -0.0000000000
      C     0.7649739588     0.0000000251     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
     Cl    -1.1648059586    -0.5137883349    -0.8899130700
      F    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
     Cl     1.1648059586     0.5137883349     0.8899130700
      F     1.1648059586     0.5137883349    -0.8899130700

he_d2h_:
    He          0.78397590     0.00000000    -0.18468647

c2h4f2_c2h_:
      C    -0.7649739588    -0.0000000000    -0.0000000000
      C     0.7649739588     0.0000000000     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
      H    -1.1648059586    -0.5137883349    -0.8899130700
      F    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
      H     1.1648059586     0.5137883349     0.8899130700
      F     1.1648059586     0.5137883349    -0.8899130700

basis:
STO-3G
restart:
no
test_basis:
STO-3G
az_c2_:
  N   0.0000000000   0.0000000000  -0.7814182104
  H   0.0000000000   0.0000000000  -1.7823843977
  C  -0.1305239413  -1.0256877124   0.0677647705
  C   0.1305239413   1.0256877124   0.0677647705
  H   0.9573953321   1.7135654218  -0.0065552280
  H  -0.9573953321  -1.7135654218  -0.0065552280
  H   0.6519242803  -1.2285756006   0.7650438540
  H  -0.6519242803   1.2285756006   0.7650438540

c2h4_d2h_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.0000000000     0.9349720000     1.2491900312
      H    -0.0000000000     0.9349720000    -1.2491900312
      H     0.0000000000    -0.9349720000     1.2491900312
      H     0.0000000000    -0.9349720000    -1.2491900312

h2ostack_c2v_:
     O          0.00000000     0.70000000     0.36937294
     H          0.78397590     0.70000000    -0.18468647
     H         -0.78397590     0.70000000    -0.18468647
     O          0.00000000    -0.70000000     0.36937294
     H          0.78397590    -0.70000000    -0.18468647
     H         -0.78397590    -0.70000000    -0.18468647

method:
scf
followed:

fzv:

fixed:

test_method:
scf
c2h4_d2_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.1000000000     0.9349720000     1.2491900312
      H    -0.1000000000    -0.9349720000     1.2491900312
      H     0.1000000000    -0.9349720000    -1.2491900312
      H    -0.1000000000     0.9349720000    -1.2491900312

c2h6_c2h_:
      C    -0.7649739588    -0.0000000251    -0.0000000000
      C     0.7649739588     0.0000000251     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
      H    -1.1648059586    -0.5137883349    -0.8899130700
      H    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
      H     1.1648059586     0.5137883349     0.8899130700
      H     1.1648059586     0.5137883349    -0.8899130700

label:
symmetry test series 3
h2orot_c2v_:
     O          0.0     0.0     0.36937294
     H          0.5    -0.5    -0.18468647
     H         -0.5     0.5    -0.18468647

nh3_cs_:
      N     0.0000000        0.1009222754     0.0000000000
      H     0.9306492374    -0.3249332948     0.0000000000
      H    -0.4653246187    -0.3249331830    -0.8059658816
      H    -0.4653246187    -0.3249331830     0.8059658816

state:
1
molecule:
     O          0.00000000     0.70000000     0.36937294
     H          0.78397590     0.70000000    -0.18468647
     H         -0.78397590     0.70000000    -0.18468647
     O          0.00000000    -0.70000000     0.36937294
     H          0.78397590    -0.70000000    -0.18468647
     H         -0.78397590    -0.70000000    -0.18468647

h2o_c2v_:
     O          0.00000000     0.00000000     0.36937294 
     H          0.78397590     0.00000000    -0.18468647 
     H         -0.78397590     0.00000000    -0.18468647 

c2h4_c2v_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.0000000000     0.9349720000     1.2491900312
      H     0.0000000000    -0.9349720000     1.2491900312
      H     0.9349720000    -0.0000000000    -1.2491900312
      H    -0.9349720000     0.0000000000    -1.2491900312

ch2nh_cs_:
      C     0.0052528981    -0.0034481158     0.0000000000
      N     1.2911616648    -0.0104742704     0.0000000000
      H    -0.6303987559     0.9005568554     0.0000000000
      H     1.6202353303     0.9675208104     0.0000000000
      H    -0.5232511373    -0.9688452795     0.0000000000

checkpoint:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_hcn_c2v_scfsto3gauto.in0000644001335200001440000000274510250460756024421 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 3
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000    -0.020636932200 ]
     C     [     0.000000000000     0.000000000000     1.058260389700 ]
     N     [     0.000000000000     0.000000000000     2.240346542500 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_hcn_c2v_scfsto3gauto.out0000644001335200001440000001770110250460756024620 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:10:22 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Molecule: setting point group to c2v

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             7     0     2     2
      Maximum orthogonalization residual = 1.93971
      Minimum orthogonalization residual = 0.168353
      docc = [ 5 0 1 1 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             7     0     2     2
  Maximum orthogonalization residual = 1.93971
  Minimum orthogonalization residual = 0.168353
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 40974 bytes
      integral cache = 31957970 bytes
      nuclear repulsion energy =   23.3830919937

                      3399 integrals
      iter     1 energy =  -91.5329597750 delta = 5.30509e-01
                      3393 integrals
      iter     2 energy =  -91.6402471689 delta = 1.34878e-01
                      3457 integrals
      iter     3 energy =  -91.6551010971 delta = 6.32255e-02
                      3398 integrals
      iter     4 energy =  -91.6725859134 delta = 3.12740e-02
                      3471 integrals
      iter     5 energy =  -91.6726718254 delta = 3.97302e-03
                      3398 integrals
      iter     6 energy =  -91.6726890225 delta = 1.55223e-03
                      3476 integrals
      iter     7 energy =  -91.6726891764 delta = 8.34061e-05
                      3398 integrals
      iter     8 energy =  -91.6726891772 delta = 8.40145e-06

      HOMO is     1  B1 =  -0.426894
      LUMO is     2  B1 =   0.337219

      total scf energy =  -91.6726891772

  docc = [ 5 0 1 1 ]
  nbasis = 11

  Molecular formula CHN

  MPQC options:
    matrixkit     = 
    filename      = symm3_hcn_c2v_scfsto3gauto
    restart_file  = symm3_hcn_c2v_scfsto3gauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 40974 bytes
  integral cache = 31957970 bytes
  nuclear repulsion energy =   23.3830919937

                  3399 integrals
  iter     1 energy =  -91.6726809748 delta = 5.50125e-01
                  3476 integrals
  iter     2 energy =  -91.6726891769 delta = 5.28875e-06
                  3398 integrals
  iter     3 energy =  -91.6726891769 delta = 2.35613e-06
                  3398 integrals
  iter     4 energy =  -91.6726891769 delta = 8.08157e-07
                  3398 integrals
  iter     5 energy =  -91.6726891769 delta = 5.73035e-07
                  3477 integrals
  iter     6 energy =  -91.6726891774 delta = 2.87494e-07
                  3448 integrals
  iter     7 energy =  -91.6726891774 delta = 1.34851e-06

  HOMO is     1  B2 =  -0.426894
  LUMO is     2  B1 =   0.337219

  total scf energy =  -91.6726891774

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0073483021
       2   C   0.0000000000   0.0000000000  -0.0795219328
       3   N   0.0000000000   0.0000000000   0.0868702349

  Value of the MolecularEnergy:  -91.6726891774


  Gradient of the MolecularEnergy:
      1    0.0562304979
      2    0.0666225664

  Function Parameters:
    value_accuracy    = 4.933434e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.933434e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CHN
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000    -1.6514624973]
         2     C [    0.0000000000     0.0000000000    -0.5725651754]
         3     N [    0.0000000000     0.0000000000     0.6095209774]
      }
    )
    Atomic Masses:
        1.00783   12.00000   14.00307

    Bonds:
      STRE       s1     1.07890    1    2         H-C
      STRE       s2     1.18209    2    3         C-N
    Bends:
      LINIP      b1     0.00000    1    2    3      H-C-N
      LINOP      b2     0.00000    1    2    3      H-C-N

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 11
    nshell = 5
    nprim  = 15
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.102768  0.897232
      2    C    0.034748  3.099435  2.865816
      3    N   -0.137517  3.721594  3.415923

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 0 1 1 ]

  The following keywords in "symm3_hcn_c2v_scfsto3gauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.38 0.42
  NAO:                        0.01 0.01
  calc:                       0.15 0.18
    compute gradient:         0.10 0.11
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.08 0.09
        contribution:         0.02 0.04
          start thread:       0.02 0.02
          stop thread:        0.00 0.02
        setup:                0.06 0.05
    vector:                   0.05 0.07
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.01
      fock:                   0.01 0.04
        accum:                0.00 0.00
        ao_gmat:              0.00 0.02
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.21 0.22
    vector:                   0.06 0.08
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.05 0.05
        accum:                0.00 0.00
        ao_gmat:              0.01 0.02
          start thread:       0.01 0.01
          stop thread:        0.00 0.01
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.03 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.02

  End Time: Sun Apr  7 06:10:22 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_hcn_c2v_scfsto3gauto.qci0000644001335200001440000001645710250460756024574 0ustar  cljanssusersh2ostack_c1_:
     O         0.00000000     0.7      0.36937294
     H         0.78397590     0.7     -0.18468647
     H        -0.78397590     0.7     -0.18468647
     O         0.00000000    -0.7      0.36937294
     H         0.78397590    -0.7     -0.18468647
     H        -0.78397590    -0.70010 -0.18468647

ch4_c2v_:
      C     0.0000000000     0.0000000000     0.0000000000
      H    -0.0000000000     0.8978879892     0.6346005682
      H     0.8978879892     0.0000000000    -0.6346005682
      H    -0.0000000000    -0.8978879892     0.6346005682
      H    -0.8978879892    -0.0000000000    -0.6346005682

hcn_c2v_:
      H     0.0000000000     0.0000000000    -0.0206369322
      C     0.0000000000     0.0000000000     1.0582603897
      N     0.0000000000     0.0000000000     2.2403465425

test_molecule_multiplicity:
1               1               1                              1               1               1
                              1               1               3
                              1               1               1
                              1               1               1
                              1               1               1
                              1

frequencies:
no
test_molecule_symmetry:
auto            auto            auto                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto

gradient:
yes
socc:
auto
optimize:
no
docc:
auto
c2h2_c2h_:
      C     0.1000000000     0.0000000000     0.5838473500
      C    -0.1000000000     0.0000000000    -0.5838473500
      H    -0.1000000000     0.0000000000     1.6481778250
      H     0.1000000000     0.0000000000    -1.6481778250

fzc:

grid:
default
test_molecule:
he_d2h_         h2o_c2v_        h2orot_c2v_                            h2ostack_c2v_   h2ostack_c1_    az_c2_
                            c2h4_d2h_       c2h4_d2_        c2h4_c2v_
                            c2h2_d2h_       ch4_c2v_        hno_cs_
                            nh3_cs_         c2h6_c2h_       c2h4f2_c2h_
                            c2h2cl2f2_ci_   ch2nh_cs_       hcn_c2v_
                            c2h2_c2h_

c2h2_d2h_:
      C     0.0000000000     0.0000000000     0.5838473500
      C     0.0000000000     0.0000000000    -0.5838473500
      H     0.0000000000     0.0000000000     1.6481778250
      H     0.0000000000     0.0000000000    -1.6481778250

hno_cs_:
      H     0.0006818551     0.0049963947     0.0000000000
      N     1.0649376841    -0.0108821445     0.0000000000
      O     1.4469604608     1.1545857497     0.0000000000

c2h2cl2f2_ci_:
      C    -0.7649739588    -0.0000000251    -0.0000000000
      C     0.7649739588     0.0000000251     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
     Cl    -1.1648059586    -0.5137883349    -0.8899130700
      F    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
     Cl     1.1648059586     0.5137883349     0.8899130700
      F     1.1648059586     0.5137883349    -0.8899130700

he_d2h_:
    He          0.78397590     0.00000000    -0.18468647

c2h4f2_c2h_:
      C    -0.7649739588    -0.0000000000    -0.0000000000
      C     0.7649739588     0.0000000000     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
      H    -1.1648059586    -0.5137883349    -0.8899130700
      F    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
      H     1.1648059586     0.5137883349     0.8899130700
      F     1.1648059586     0.5137883349    -0.8899130700

basis:
STO-3G
restart:
no
test_basis:
STO-3G
az_c2_:
  N   0.0000000000   0.0000000000  -0.7814182104
  H   0.0000000000   0.0000000000  -1.7823843977
  C  -0.1305239413  -1.0256877124   0.0677647705
  C   0.1305239413   1.0256877124   0.0677647705
  H   0.9573953321   1.7135654218  -0.0065552280
  H  -0.9573953321  -1.7135654218  -0.0065552280
  H   0.6519242803  -1.2285756006   0.7650438540
  H  -0.6519242803   1.2285756006   0.7650438540

c2h4_d2h_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.0000000000     0.9349720000     1.2491900312
      H    -0.0000000000     0.9349720000    -1.2491900312
      H     0.0000000000    -0.9349720000     1.2491900312
      H     0.0000000000    -0.9349720000    -1.2491900312

h2ostack_c2v_:
     O          0.00000000     0.70000000     0.36937294
     H          0.78397590     0.70000000    -0.18468647
     H         -0.78397590     0.70000000    -0.18468647
     O          0.00000000    -0.70000000     0.36937294
     H          0.78397590    -0.70000000    -0.18468647
     H         -0.78397590    -0.70000000    -0.18468647

method:
scf
followed:

fzv:

fixed:

test_method:
scf
c2h4_d2_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.1000000000     0.9349720000     1.2491900312
      H    -0.1000000000    -0.9349720000     1.2491900312
      H     0.1000000000    -0.9349720000    -1.2491900312
      H    -0.1000000000     0.9349720000    -1.2491900312

c2h6_c2h_:
      C    -0.7649739588    -0.0000000251    -0.0000000000
      C     0.7649739588     0.0000000251     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
      H    -1.1648059586    -0.5137883349    -0.8899130700
      H    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
      H     1.1648059586     0.5137883349     0.8899130700
      H     1.1648059586     0.5137883349    -0.8899130700

label:
symmetry test series 3
h2orot_c2v_:
     O          0.0     0.0     0.36937294
     H          0.5    -0.5    -0.18468647
     H         -0.5     0.5    -0.18468647

nh3_cs_:
      N     0.0000000        0.1009222754     0.0000000000
      H     0.9306492374    -0.3249332948     0.0000000000
      H    -0.4653246187    -0.3249331830    -0.8059658816
      H    -0.4653246187    -0.3249331830     0.8059658816

state:
1
molecule:
      H     0.0000000000     0.0000000000    -0.0206369322
      C     0.0000000000     0.0000000000     1.0582603897
      N     0.0000000000     0.0000000000     2.2403465425

h2o_c2v_:
     O          0.00000000     0.00000000     0.36937294 
     H          0.78397590     0.00000000    -0.18468647 
     H         -0.78397590     0.00000000    -0.18468647 

c2h4_c2v_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.0000000000     0.9349720000     1.2491900312
      H     0.0000000000    -0.9349720000     1.2491900312
      H     0.9349720000    -0.0000000000    -1.2491900312
      H    -0.9349720000     0.0000000000    -1.2491900312

ch2nh_cs_:
      C     0.0052528981    -0.0034481158     0.0000000000
      N     1.2911616648    -0.0104742704     0.0000000000
      H    -0.6303987559     0.9005568554     0.0000000000
      H     1.6202353303     0.9675208104     0.0000000000
      H    -0.5232511373    -0.9688452795     0.0000000000

checkpoint:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_he_d2h_scfsto3gauto.in0000644001335200001440000000252510250460756024224 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 3
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
    He     [     0.783975900000     0.000000000000    -0.184686470000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_he_d2h_scfsto3gauto.out0000644001335200001440000001307110250460756024423 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:10:22 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Molecule: setting point group to d2h
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             1     0     0     0     0     0     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 1

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             1     0     0     0     0     0     0     0
  Maximum orthogonalization residual = 1
  Minimum orthogonalization residual = 1
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 1170 bytes
      integral cache = 31998814 bytes
      nuclear repulsion energy =    0.0000000000

                         1 integrals
      iter     1 energy =   -2.8077839575 delta = 2.00000e+00
                         1 integrals
      iter     2 energy =   -2.8077839575 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.876036

      total scf energy =   -2.8077839575

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 1

  Molecular formula He

  MPQC options:
    matrixkit     = 
    filename      = symm3_he_d2h_scfsto3gauto
    restart_file  = symm3_he_d2h_scfsto3gauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 1170 bytes
  integral cache = 31998814 bytes
  nuclear repulsion energy =    0.0000000000

                     1 integrals
  iter     1 energy =   -2.8077839575 delta = 2.00000e+00
                     1 integrals
  iter     2 energy =   -2.8077839575 delta = 0.00000e+00

  HOMO is     1  Ag =  -0.876036

  total scf energy =   -2.8077839575

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1  He   0.0000000000   0.0000000000   0.0000000000

  Value of the MolecularEnergy:   -2.8077839575


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 0.000000e+00 (1.000000e-08) (computed)
    gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: He
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    He [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
        4.00260

  GaussianBasisSet:
    nbasis = 1
    nshell = 1
    nprim  = 3
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S) 
      1   He    0.000000  2.000000

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 1
    docc = [ 1 0 0 0 0 0 0 0 ]

  The following keywords in "symm3_he_d2h_scfsto3gauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.16 0.16
  NAO:                        0.01 0.00
  calc:                       0.02 0.02
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.00
    vector:                   0.00 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.13 0.14
    vector:                   0.00 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Apr  7 06:10:23 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_he_d2h_scfsto3gauto.qci0000644001335200001440000001626710250460756024402 0ustar  cljanssusersh2ostack_c1_:
     O         0.00000000     0.7      0.36937294
     H         0.78397590     0.7     -0.18468647
     H        -0.78397590     0.7     -0.18468647
     O         0.00000000    -0.7      0.36937294
     H         0.78397590    -0.7     -0.18468647
     H        -0.78397590    -0.70010 -0.18468647

ch4_c2v_:
      C     0.0000000000     0.0000000000     0.0000000000
      H    -0.0000000000     0.8978879892     0.6346005682
      H     0.8978879892     0.0000000000    -0.6346005682
      H    -0.0000000000    -0.8978879892     0.6346005682
      H    -0.8978879892    -0.0000000000    -0.6346005682

hcn_c2v_:
      H     0.0000000000     0.0000000000    -0.0206369322
      C     0.0000000000     0.0000000000     1.0582603897
      N     0.0000000000     0.0000000000     2.2403465425

test_molecule_multiplicity:
1               1               1                              1               1               1
                              1               1               3
                              1               1               1
                              1               1               1
                              1               1               1
                              1

frequencies:
no
test_molecule_symmetry:
auto            auto            auto                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto

gradient:
yes
socc:
auto
optimize:
no
docc:
auto
c2h2_c2h_:
      C     0.1000000000     0.0000000000     0.5838473500
      C    -0.1000000000     0.0000000000    -0.5838473500
      H    -0.1000000000     0.0000000000     1.6481778250
      H     0.1000000000     0.0000000000    -1.6481778250

fzc:

grid:
default
test_molecule:
he_d2h_         h2o_c2v_        h2orot_c2v_                            h2ostack_c2v_   h2ostack_c1_    az_c2_
                            c2h4_d2h_       c2h4_d2_        c2h4_c2v_
                            c2h2_d2h_       ch4_c2v_        hno_cs_
                            nh3_cs_         c2h6_c2h_       c2h4f2_c2h_
                            c2h2cl2f2_ci_   ch2nh_cs_       hcn_c2v_
                            c2h2_c2h_

c2h2_d2h_:
      C     0.0000000000     0.0000000000     0.5838473500
      C     0.0000000000     0.0000000000    -0.5838473500
      H     0.0000000000     0.0000000000     1.6481778250
      H     0.0000000000     0.0000000000    -1.6481778250

hno_cs_:
      H     0.0006818551     0.0049963947     0.0000000000
      N     1.0649376841    -0.0108821445     0.0000000000
      O     1.4469604608     1.1545857497     0.0000000000

c2h2cl2f2_ci_:
      C    -0.7649739588    -0.0000000251    -0.0000000000
      C     0.7649739588     0.0000000251     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
     Cl    -1.1648059586    -0.5137883349    -0.8899130700
      F    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
     Cl     1.1648059586     0.5137883349     0.8899130700
      F     1.1648059586     0.5137883349    -0.8899130700

he_d2h_:
    He          0.78397590     0.00000000    -0.18468647

c2h4f2_c2h_:
      C    -0.7649739588    -0.0000000000    -0.0000000000
      C     0.7649739588     0.0000000000     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
      H    -1.1648059586    -0.5137883349    -0.8899130700
      F    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
      H     1.1648059586     0.5137883349     0.8899130700
      F     1.1648059586     0.5137883349    -0.8899130700

basis:
STO-3G
restart:
no
test_basis:
STO-3G
az_c2_:
  N   0.0000000000   0.0000000000  -0.7814182104
  H   0.0000000000   0.0000000000  -1.7823843977
  C  -0.1305239413  -1.0256877124   0.0677647705
  C   0.1305239413   1.0256877124   0.0677647705
  H   0.9573953321   1.7135654218  -0.0065552280
  H  -0.9573953321  -1.7135654218  -0.0065552280
  H   0.6519242803  -1.2285756006   0.7650438540
  H  -0.6519242803   1.2285756006   0.7650438540

c2h4_d2h_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.0000000000     0.9349720000     1.2491900312
      H    -0.0000000000     0.9349720000    -1.2491900312
      H     0.0000000000    -0.9349720000     1.2491900312
      H     0.0000000000    -0.9349720000    -1.2491900312

h2ostack_c2v_:
     O          0.00000000     0.70000000     0.36937294
     H          0.78397590     0.70000000    -0.18468647
     H         -0.78397590     0.70000000    -0.18468647
     O          0.00000000    -0.70000000     0.36937294
     H          0.78397590    -0.70000000    -0.18468647
     H         -0.78397590    -0.70000000    -0.18468647

method:
scf
followed:

fzv:

fixed:

test_method:
scf
c2h4_d2_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.1000000000     0.9349720000     1.2491900312
      H    -0.1000000000    -0.9349720000     1.2491900312
      H     0.1000000000    -0.9349720000    -1.2491900312
      H    -0.1000000000     0.9349720000    -1.2491900312

c2h6_c2h_:
      C    -0.7649739588    -0.0000000251    -0.0000000000
      C     0.7649739588     0.0000000251     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
      H    -1.1648059586    -0.5137883349    -0.8899130700
      H    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
      H     1.1648059586     0.5137883349     0.8899130700
      H     1.1648059586     0.5137883349    -0.8899130700

label:
symmetry test series 3
h2orot_c2v_:
     O          0.0     0.0     0.36937294
     H          0.5    -0.5    -0.18468647
     H         -0.5     0.5    -0.18468647

nh3_cs_:
      N     0.0000000        0.1009222754     0.0000000000
      H     0.9306492374    -0.3249332948     0.0000000000
      H    -0.4653246187    -0.3249331830    -0.8059658816
      H    -0.4653246187    -0.3249331830     0.8059658816

state:
1
molecule:
    He          0.78397590     0.00000000    -0.18468647

h2o_c2v_:
     O          0.00000000     0.00000000     0.36937294 
     H          0.78397590     0.00000000    -0.18468647 
     H         -0.78397590     0.00000000    -0.18468647 

c2h4_c2v_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.0000000000     0.9349720000     1.2491900312
      H     0.0000000000    -0.9349720000     1.2491900312
      H     0.9349720000    -0.0000000000    -1.2491900312
      H    -0.9349720000     0.0000000000    -1.2491900312

ch2nh_cs_:
      C     0.0052528981    -0.0034481158     0.0000000000
      N     1.2911616648    -0.0104742704     0.0000000000
      H    -0.6303987559     0.9005568554     0.0000000000
      H     1.6202353303     0.9675208104     0.0000000000
      H    -0.5232511373    -0.9688452795     0.0000000000

checkpoint:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_hno_cs_scfsto3gauto.in0000644001335200001440000000274510250460756024350 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 3
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000681855100     0.004996394700     0.000000000000 ]
     N     [     1.064937684100    -0.010882144500     0.000000000000 ]
     O     [     1.446960460800     1.154585749700     0.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_hno_cs_scfsto3gauto.out0000644001335200001440000001775110250460756024554 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:10:23 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Molecule: setting point group to cs

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 3 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             9     2
      Maximum orthogonalization residual = 1.89162
      Minimum orthogonalization residual = 0.287269
      docc = [ 7 1 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             9     2
  Maximum orthogonalization residual = 1.89162
  Minimum orthogonalization residual = 0.287269
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 40974 bytes
      integral cache = 31957970 bytes
      nuclear repulsion energy =   29.9333680013

                      3399 integrals
      iter     1 energy = -127.6524058439 delta = 6.21389e-01
                      3398 integrals
      iter     2 energy = -128.0274039715 delta = 1.73507e-01
                      3399 integrals
      iter     3 energy = -128.0565735013 delta = 5.99609e-02
                      3398 integrals
      iter     4 energy = -128.0614894662 delta = 2.26181e-02
                      3393 integrals
      iter     5 energy = -128.0621706936 delta = 7.16023e-03
                      3417 integrals
      iter     6 energy = -128.0621873113 delta = 1.59916e-03
                      3397 integrals
      iter     7 energy = -128.0621879694 delta = 2.68273e-04
                      3462 integrals
      iter     8 energy = -128.0621881552 delta = 1.54756e-04
                      3397 integrals
      iter     9 energy = -128.0621881623 delta = 3.30811e-05
                      3476 integrals
      iter    10 energy = -128.0621881599 delta = 4.54987e-06
                      3398 integrals
      iter    11 energy = -128.0621881599 delta = 1.90744e-06

      HOMO is     7  A' =  -0.332980
      LUMO is     2  A" =   0.218161

      total scf energy = -128.0621881599

  docc = [ 7 1 ]
  nbasis = 11

  Molecular formula HNO

  MPQC options:
    matrixkit     = 
    filename      = symm3_hno_cs_scfsto3gauto
    restart_file  = symm3_hno_cs_scfsto3gauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 40974 bytes
  integral cache = 31957970 bytes
  nuclear repulsion energy =   29.9333680013

                  3399 integrals
  iter     1 energy = -128.0621881641 delta = 6.54404e-01
                  3476 integrals
  iter     2 energy = -128.0621881599 delta = 6.02539e-08
                  3398 integrals
  iter     3 energy = -128.0621881599 delta = 2.40303e-08
                  3397 integrals
  iter     4 energy = -128.0621881599 delta = 1.84317e-08
                  3393 integrals
  iter     5 energy = -128.0621881599 delta = 1.14583e-08

  HOMO is     7  A' =  -0.332980
  LUMO is     2  A" =   0.218161

  total scf energy = -128.0621881599

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0162815917   0.0015832885   0.0000000000
       2   N  -0.0109905565   0.0094709683   0.0000000000
       3   O  -0.0052910352  -0.0110542568   0.0000000000

  Value of the MolecularEnergy: -128.0621881599


  Gradient of the MolecularEnergy:
      1    0.0017025252
      2   -0.0157396679
      3   -0.0132210753

  Function Parameters:
    value_accuracy    = 2.961223e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.961223e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HNO
    molecule: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [   -1.2267362620    -0.5858654583     0.0000000000]
         2     N [   -0.1624804330    -0.6017439975     0.0000000000]
         3     O [    0.2195423437     0.5637238967     0.0000000000]
      }
    )
    Atomic Masses:
        1.00783   14.00307   15.99491

    Bonds:
      STRE       s1     1.06437    1    2         H-N
      STRE       s2     1.22648    2    3         N-O
    Bends:
      BEND       b1   107.29358    1    2    3      H-N-O

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 11
    nshell = 5
    nprim  = 15
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.106918  0.893082
      2    N   -0.023563  3.659125  3.364438
      3    O   -0.083356  3.841212  4.242143

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 8
    docc = [ 7 1 ]

  The following keywords in "symm3_hno_cs_scfsto3gauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.50 0.55
  NAO:                        0.01 0.01
  calc:                       0.14 0.15
    compute gradient:         0.09 0.10
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.07 0.09
        contribution:         0.02 0.04
          start thread:       0.02 0.02
          stop thread:        0.00 0.02
        setup:                0.05 0.05
    vector:                   0.05 0.05
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.03 0.03
        accum:                0.00 0.00
        ao_gmat:              0.01 0.02
          start thread:       0.01 0.01
          stop thread:        0.00 0.01
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.35 0.38
    vector:                   0.04 0.07
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.01 0.04
        accum:                0.00 0.00
        ao_gmat:              0.01 0.02
          start thread:       0.00 0.01
          stop thread:        0.00 0.01
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sun Apr  7 06:10:23 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_hno_cs_scfsto3gauto.qci0000644001335200001440000001645710250460756024523 0ustar  cljanssusersh2ostack_c1_:
     O         0.00000000     0.7      0.36937294
     H         0.78397590     0.7     -0.18468647
     H        -0.78397590     0.7     -0.18468647
     O         0.00000000    -0.7      0.36937294
     H         0.78397590    -0.7     -0.18468647
     H        -0.78397590    -0.70010 -0.18468647

ch4_c2v_:
      C     0.0000000000     0.0000000000     0.0000000000
      H    -0.0000000000     0.8978879892     0.6346005682
      H     0.8978879892     0.0000000000    -0.6346005682
      H    -0.0000000000    -0.8978879892     0.6346005682
      H    -0.8978879892    -0.0000000000    -0.6346005682

hcn_c2v_:
      H     0.0000000000     0.0000000000    -0.0206369322
      C     0.0000000000     0.0000000000     1.0582603897
      N     0.0000000000     0.0000000000     2.2403465425

test_molecule_multiplicity:
1               1               1                              1               1               1
                              1               1               3
                              1               1               1
                              1               1               1
                              1               1               1
                              1

frequencies:
no
test_molecule_symmetry:
auto            auto            auto                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto

gradient:
yes
socc:
auto
optimize:
no
docc:
auto
c2h2_c2h_:
      C     0.1000000000     0.0000000000     0.5838473500
      C    -0.1000000000     0.0000000000    -0.5838473500
      H    -0.1000000000     0.0000000000     1.6481778250
      H     0.1000000000     0.0000000000    -1.6481778250

fzc:

grid:
default
test_molecule:
he_d2h_         h2o_c2v_        h2orot_c2v_                            h2ostack_c2v_   h2ostack_c1_    az_c2_
                            c2h4_d2h_       c2h4_d2_        c2h4_c2v_
                            c2h2_d2h_       ch4_c2v_        hno_cs_
                            nh3_cs_         c2h6_c2h_       c2h4f2_c2h_
                            c2h2cl2f2_ci_   ch2nh_cs_       hcn_c2v_
                            c2h2_c2h_

c2h2_d2h_:
      C     0.0000000000     0.0000000000     0.5838473500
      C     0.0000000000     0.0000000000    -0.5838473500
      H     0.0000000000     0.0000000000     1.6481778250
      H     0.0000000000     0.0000000000    -1.6481778250

hno_cs_:
      H     0.0006818551     0.0049963947     0.0000000000
      N     1.0649376841    -0.0108821445     0.0000000000
      O     1.4469604608     1.1545857497     0.0000000000

c2h2cl2f2_ci_:
      C    -0.7649739588    -0.0000000251    -0.0000000000
      C     0.7649739588     0.0000000251     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
     Cl    -1.1648059586    -0.5137883349    -0.8899130700
      F    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
     Cl     1.1648059586     0.5137883349     0.8899130700
      F     1.1648059586     0.5137883349    -0.8899130700

he_d2h_:
    He          0.78397590     0.00000000    -0.18468647

c2h4f2_c2h_:
      C    -0.7649739588    -0.0000000000    -0.0000000000
      C     0.7649739588     0.0000000000     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
      H    -1.1648059586    -0.5137883349    -0.8899130700
      F    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
      H     1.1648059586     0.5137883349     0.8899130700
      F     1.1648059586     0.5137883349    -0.8899130700

basis:
STO-3G
restart:
no
test_basis:
STO-3G
az_c2_:
  N   0.0000000000   0.0000000000  -0.7814182104
  H   0.0000000000   0.0000000000  -1.7823843977
  C  -0.1305239413  -1.0256877124   0.0677647705
  C   0.1305239413   1.0256877124   0.0677647705
  H   0.9573953321   1.7135654218  -0.0065552280
  H  -0.9573953321  -1.7135654218  -0.0065552280
  H   0.6519242803  -1.2285756006   0.7650438540
  H  -0.6519242803   1.2285756006   0.7650438540

c2h4_d2h_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.0000000000     0.9349720000     1.2491900312
      H    -0.0000000000     0.9349720000    -1.2491900312
      H     0.0000000000    -0.9349720000     1.2491900312
      H     0.0000000000    -0.9349720000    -1.2491900312

h2ostack_c2v_:
     O          0.00000000     0.70000000     0.36937294
     H          0.78397590     0.70000000    -0.18468647
     H         -0.78397590     0.70000000    -0.18468647
     O          0.00000000    -0.70000000     0.36937294
     H          0.78397590    -0.70000000    -0.18468647
     H         -0.78397590    -0.70000000    -0.18468647

method:
scf
followed:

fzv:

fixed:

test_method:
scf
c2h4_d2_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.1000000000     0.9349720000     1.2491900312
      H    -0.1000000000    -0.9349720000     1.2491900312
      H     0.1000000000    -0.9349720000    -1.2491900312
      H    -0.1000000000     0.9349720000    -1.2491900312

c2h6_c2h_:
      C    -0.7649739588    -0.0000000251    -0.0000000000
      C     0.7649739588     0.0000000251     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
      H    -1.1648059586    -0.5137883349    -0.8899130700
      H    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
      H     1.1648059586     0.5137883349     0.8899130700
      H     1.1648059586     0.5137883349    -0.8899130700

label:
symmetry test series 3
h2orot_c2v_:
     O          0.0     0.0     0.36937294
     H          0.5    -0.5    -0.18468647
     H         -0.5     0.5    -0.18468647

nh3_cs_:
      N     0.0000000        0.1009222754     0.0000000000
      H     0.9306492374    -0.3249332948     0.0000000000
      H    -0.4653246187    -0.3249331830    -0.8059658816
      H    -0.4653246187    -0.3249331830     0.8059658816

state:
1
molecule:
      H     0.0006818551     0.0049963947     0.0000000000
      N     1.0649376841    -0.0108821445     0.0000000000
      O     1.4469604608     1.1545857497     0.0000000000

h2o_c2v_:
     O          0.00000000     0.00000000     0.36937294 
     H          0.78397590     0.00000000    -0.18468647 
     H         -0.78397590     0.00000000    -0.18468647 

c2h4_c2v_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.0000000000     0.9349720000     1.2491900312
      H     0.0000000000    -0.9349720000     1.2491900312
      H     0.9349720000    -0.0000000000    -1.2491900312
      H    -0.9349720000     0.0000000000    -1.2491900312

ch2nh_cs_:
      C     0.0052528981    -0.0034481158     0.0000000000
      N     1.2911616648    -0.0104742704     0.0000000000
      H    -0.6303987559     0.9005568554     0.0000000000
      H     1.6202353303     0.9675208104     0.0000000000
      H    -0.5232511373    -0.9688452795     0.0000000000

checkpoint:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_nh3_cs_scfsto3gauto.in0000644001335200001440000000305510250460756024247 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: symmetry test series 3
% molecule specification
molecule: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     N     [     0.000000000000     0.100922275400     0.000000000000 ]
     H     [     0.930649237400    -0.324933294800     0.000000000000 ]
     H     [    -0.465324618700    -0.324933183000    -0.805965881600 ]
     H     [    -0.465324618700    -0.324933183000     0.805965881600 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_nh3_cs_scfsto3gauto.out0000644001335200001440000002007010250460756024444 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:10:23 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Molecule: setting point group to cs

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             6     2
      Maximum orthogonalization residual = 2.18453
      Minimum orthogonalization residual = 0.27266
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             6     2
  Maximum orthogonalization residual = 2.18453
  Minimum orthogonalization residual = 0.27266
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 40974 bytes
      integral cache = 31958450 bytes
      nuclear repulsion energy =   11.8429054783

                       802 integrals
      iter     1 energy =  -55.1657623266 delta = 6.00016e-01
                       802 integrals
      iter     2 energy =  -55.4396390801 delta = 2.05639e-01
                       802 integrals
      iter     3 energy =  -55.4538648782 delta = 4.93157e-02
                       802 integrals
      iter     4 energy =  -55.4550935675 delta = 1.93956e-02
                       802 integrals
      iter     5 energy =  -55.4551472679 delta = 4.12395e-03
                       802 integrals
      iter     6 energy =  -55.4551508381 delta = 1.20996e-03
                       802 integrals
      iter     7 energy =  -55.4551508394 delta = 1.91421e-05

      HOMO is     4  A' =  -0.360295
      LUMO is     5  A' =   0.636216

      total scf energy =  -55.4551508394

  docc = [ 4 1 ]
  nbasis = 8

  Molecular formula H3N

  MPQC options:
    matrixkit     = 
    filename      = symm3_nh3_cs_scfsto3gauto
    restart_file  = symm3_nh3_cs_scfsto3gauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 40974 bytes
  integral cache = 31958450 bytes
  nuclear repulsion energy =   11.8429054783

                   802 integrals
  iter     1 energy =  -55.4551508394 delta = 6.06171e-01
                   802 integrals
  iter     2 energy =  -55.4551508394 delta = 6.44369e-10

  HOMO is     4  A' =  -0.360295
  LUMO is     5  A' =   0.636216

  total scf energy =  -55.4551508394

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   N  -0.0000000224  -0.0085407272   0.0000000376
       2   H  -0.0096127734   0.0028469032   0.0000000013
       3   H   0.0048063860   0.0028469020   0.0083249068
       4   H   0.0048064099   0.0028469220  -0.0083249457

  Value of the MolecularEnergy:  -55.4551508394


  Gradient of the MolecularEnergy:
      1    0.0030905236
      2   -0.0170095779

  Function Parameters:
    value_accuracy    = 1.104483e-10 (1.000000e-08) (computed)
    gradient_accuracy = 1.104483e-08 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H3N
    molecule: (
      symmetry = cs
      symmetry_frame = [
        [  0.4999999999995278  0.0000000600655948  0.8660254037847092]
        [  0.0000000000000000  0.9999999999999976 -0.0000000693577747]
        [ -0.8660254037847113  0.0000000346788873  0.4999999999995265]]
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.0000000045     0.0756209308     0.0000000026]
         2     H [    0.9306492374    -0.3502346394     0.0000000000]
         3     H [   -0.4653246608    -0.3502345276    -0.8059659059]
         4     H [   -0.4653246397    -0.3502345276     0.8059658695]
      }
    )
    Atomic Masses:
       14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.02346    1    2         N-H
      STRE       s2     1.02346    1    3         N-H
      STRE       s3     1.02345    1    4         N-H
    Bends:
      BEND       b1   103.90404    2    1    3      H-N-H
      BEND       b2   103.90404    2    1    4      H-N-H
      BEND       b3   103.90404    3    1    4      H-N-H
    Out of Plane:
      OUT        o1   -67.05245    2    1    3    4   H-N-H-H
      OUT        o2    67.05245    3    1    2    4   H-N-H-H
      OUT        o3   -67.05245    4    1    2    3   H-N-H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 8
    nshell = 5
    nprim  = 15
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    N   -0.440743  3.492824  3.947919
      2    H    0.146914  0.853086
      3    H    0.146914  0.853086
      4    H    0.146914  0.853086

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 4 1 ]

  The following keywords in "symm3_nh3_cs_scfsto3gauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.26 0.27
  NAO:                        0.01 0.01
  calc:                       0.06 0.07
    compute gradient:         0.05 0.05
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.04 0.04
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.03 0.03
    vector:                   0.01 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.18 0.18
    vector:                   0.04 0.04
      density:                0.02 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Apr  7 06:10:23 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/symm3_nh3_cs_scfsto3gauto.qci0000644001335200001440000001655210250460756024423 0ustar  cljanssusersh2ostack_c1_:
     O         0.00000000     0.7      0.36937294
     H         0.78397590     0.7     -0.18468647
     H        -0.78397590     0.7     -0.18468647
     O         0.00000000    -0.7      0.36937294
     H         0.78397590    -0.7     -0.18468647
     H        -0.78397590    -0.70010 -0.18468647

ch4_c2v_:
      C     0.0000000000     0.0000000000     0.0000000000
      H    -0.0000000000     0.8978879892     0.6346005682
      H     0.8978879892     0.0000000000    -0.6346005682
      H    -0.0000000000    -0.8978879892     0.6346005682
      H    -0.8978879892    -0.0000000000    -0.6346005682

hcn_c2v_:
      H     0.0000000000     0.0000000000    -0.0206369322
      C     0.0000000000     0.0000000000     1.0582603897
      N     0.0000000000     0.0000000000     2.2403465425

test_molecule_multiplicity:
1               1               1                              1               1               1
                              1               1               3
                              1               1               1
                              1               1               1
                              1               1               1
                              1

frequencies:
no
test_molecule_symmetry:
auto            auto            auto                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto            auto            auto
                            auto

gradient:
yes
socc:
auto
optimize:
no
docc:
auto
c2h2_c2h_:
      C     0.1000000000     0.0000000000     0.5838473500
      C    -0.1000000000     0.0000000000    -0.5838473500
      H    -0.1000000000     0.0000000000     1.6481778250
      H     0.1000000000     0.0000000000    -1.6481778250

fzc:

grid:
default
test_molecule:
he_d2h_         h2o_c2v_        h2orot_c2v_                            h2ostack_c2v_   h2ostack_c1_    az_c2_
                            c2h4_d2h_       c2h4_d2_        c2h4_c2v_
                            c2h2_d2h_       ch4_c2v_        hno_cs_
                            nh3_cs_         c2h6_c2h_       c2h4f2_c2h_
                            c2h2cl2f2_ci_   ch2nh_cs_       hcn_c2v_
                            c2h2_c2h_

c2h2_d2h_:
      C     0.0000000000     0.0000000000     0.5838473500
      C     0.0000000000     0.0000000000    -0.5838473500
      H     0.0000000000     0.0000000000     1.6481778250
      H     0.0000000000     0.0000000000    -1.6481778250

hno_cs_:
      H     0.0006818551     0.0049963947     0.0000000000
      N     1.0649376841    -0.0108821445     0.0000000000
      O     1.4469604608     1.1545857497     0.0000000000

c2h2cl2f2_ci_:
      C    -0.7649739588    -0.0000000251    -0.0000000000
      C     0.7649739588     0.0000000251     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
     Cl    -1.1648059586    -0.5137883349    -0.8899130700
      F    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
     Cl     1.1648059586     0.5137883349     0.8899130700
      F     1.1648059586     0.5137883349    -0.8899130700

he_d2h_:
    He          0.78397590     0.00000000    -0.18468647

c2h4f2_c2h_:
      C    -0.7649739588    -0.0000000000    -0.0000000000
      C     0.7649739588     0.0000000000     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
      H    -1.1648059586    -0.5137883349    -0.8899130700
      F    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
      H     1.1648059586     0.5137883349     0.8899130700
      F     1.1648059586     0.5137883349    -0.8899130700

basis:
STO-3G
restart:
no
test_basis:
STO-3G
az_c2_:
  N   0.0000000000   0.0000000000  -0.7814182104
  H   0.0000000000   0.0000000000  -1.7823843977
  C  -0.1305239413  -1.0256877124   0.0677647705
  C   0.1305239413   1.0256877124   0.0677647705
  H   0.9573953321   1.7135654218  -0.0065552280
  H  -0.9573953321  -1.7135654218  -0.0065552280
  H   0.6519242803  -1.2285756006   0.7650438540
  H  -0.6519242803   1.2285756006   0.7650438540

c2h4_d2h_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.0000000000     0.9349720000     1.2491900312
      H    -0.0000000000     0.9349720000    -1.2491900312
      H     0.0000000000    -0.9349720000     1.2491900312
      H     0.0000000000    -0.9349720000    -1.2491900312

h2ostack_c2v_:
     O          0.00000000     0.70000000     0.36937294
     H          0.78397590     0.70000000    -0.18468647
     H         -0.78397590     0.70000000    -0.18468647
     O          0.00000000    -0.70000000     0.36937294
     H          0.78397590    -0.70000000    -0.18468647
     H         -0.78397590    -0.70000000    -0.18468647

method:
scf
followed:

fzv:

fixed:

test_method:
scf
c2h4_d2_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.1000000000     0.9349720000     1.2491900312
      H    -0.1000000000    -0.9349720000     1.2491900312
      H     0.1000000000    -0.9349720000    -1.2491900312
      H    -0.1000000000     0.9349720000    -1.2491900312

c2h6_c2h_:
      C    -0.7649739588    -0.0000000251    -0.0000000000
      C     0.7649739588     0.0000000251     0.0000000000
      H    -1.1648059741     1.0275867189    -0.0000000000
      H    -1.1648059586    -0.5137883349    -0.8899130700
      H    -1.1648059586    -0.5137883349     0.8899130700
      H     1.1648059741    -1.0275867189     0.0000000000
      H     1.1648059586     0.5137883349     0.8899130700
      H     1.1648059586     0.5137883349    -0.8899130700

label:
symmetry test series 3
h2orot_c2v_:
     O          0.0     0.0     0.36937294
     H          0.5    -0.5    -0.18468647
     H         -0.5     0.5    -0.18468647

nh3_cs_:
      N     0.0000000        0.1009222754     0.0000000000
      H     0.9306492374    -0.3249332948     0.0000000000
      H    -0.4653246187    -0.3249331830    -0.8059658816
      H    -0.4653246187    -0.3249331830     0.8059658816

state:
1
molecule:
      N     0.0000000        0.1009222754     0.0000000000
      H     0.9306492374    -0.3249332948     0.0000000000
      H    -0.4653246187    -0.3249331830    -0.8059658816
      H    -0.4653246187    -0.3249331830     0.8059658816

h2o_c2v_:
     O          0.00000000     0.00000000     0.36937294 
     H          0.78397590     0.00000000    -0.18468647 
     H         -0.78397590     0.00000000    -0.18468647 

c2h4_c2v_:
      C    -0.0000000000     0.0000000000     0.6754260312
      C    -0.0000000000    -0.0000000000    -0.6754260312
      H     0.0000000000     0.9349720000     1.2491900312
      H     0.0000000000    -0.9349720000     1.2491900312
      H     0.9349720000    -0.0000000000    -1.2491900312
      H    -0.9349720000     0.0000000000    -1.2491900312

ch2nh_cs_:
      C     0.0052528981    -0.0034481158     0.0000000000
      N     1.2911616648    -0.0104742704     0.0000000000
      H    -0.6303987559     0.9005568554     0.0000000000
      H     1.6202353303     0.9675208104     0.0000000000
      H    -0.5232511373    -0.9688452795     0.0000000000

checkpoint:
no
symmetry:
auto
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2ub3lyp6311gssc2v.in0000644001335200001440000000307710250460756023540 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "B3LYP"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2ub3lyp6311gssc2v.out0000644001335200001440000002406110250460756023735 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:10:23 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      exact = 2.000000
            = 2.004930

      total scf energy =  -38.4210326652

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 4.99687

      Projecting the guess density.

        The number of electrons in the guess density = 3
        The number of electrons in the projected density = 2.99893

  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = uscf_ch2ub3lyp6311gssc2v
    restart_file  = uscf_ch2ub3lyp6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000032523730
  iter     1 energy =  -39.0629670232 delta = 7.15245e-02
  Total integration points = 4049
  Integrated electron density error = -0.000033247720
  iter     2 energy =  -39.1402431042 delta = 1.74506e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001138258
  iter     3 energy =  -39.1458315981 delta = 4.27010e-03
  Total integration points = 11317
  Integrated electron density error = -0.000001320918
  iter     4 energy =  -39.1466292330 delta = 1.53123e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000463268
  iter     5 energy =  -39.1467887181 delta = 5.51171e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000468834
  iter     6 energy =  -39.1468218434 delta = 2.34004e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000000930
  iter     7 energy =  -39.1468267689 delta = 8.47936e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000000916
  iter     8 energy =  -39.1468277467 delta = 3.55893e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000000951
  iter     9 energy =  -39.1468278782 delta = 1.27023e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000000996
  iter    10 energy =  -39.1468278947 delta = 4.59989e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000001018
  iter    11 energy =  -39.1468280466 delta = 1.69055e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000001028
  iter    12 energy =  -39.1468280468 delta = 5.31151e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001026
  iter    13 energy =  -39.1468280469 delta = 1.49558e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001026
  iter    14 energy =  -39.1468280469 delta = 5.39328e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000001026
  iter    15 energy =  -39.1468280469 delta = 5.94680e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000001026
  iter    16 energy =  -39.1468280469 delta = 5.38676e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000001026
  iter    17 energy =  -39.1468280469 delta = 1.31210e-08

  exact = 2.000000
        = 2.002011

  total scf energy =  -39.1468280469

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000001059
  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0573283532
       2   H  -0.0000000000  -0.0161441559   0.0286641766
       3   H  -0.0000000000   0.0161441559   0.0286641766

  Value of the MolecularEnergy:  -39.1468280469


  Gradient of the MolecularEnergy:
      1    0.0403714841
      2   -0.0548516706

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.914911e-09 (1.000000e-08) (computed)
      gradient_accuracy = 6.914911e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.180655  3.319681  2.856628  0.004347
        2    H    0.090328  0.908613  0.001059
        3    H    0.090328  0.908613  0.001059

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Standard Density Functional: B3LYP
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.1900000000000000
          Object of type VWN1LCFunctional
        +0.8100000000000001
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         42.21 60.79
  NAO:                         0.03  0.03
  calc:                       41.85 60.30
    compute gradient:         12.11 15.44
      nuc rep:                 0.00  0.00
      one electron gradient:   0.02  0.03
      overlap gradient:        0.02  0.01
      two electron gradient:  12.07 15.40
        grad:                 12.06 15.40
          integrate:          11.58 14.90
          two-body:            0.20  0.22
    vector:                   29.74 44.86
      density:                 0.00  0.01
      evals:                   0.04  0.03
      extrap:                  0.05  0.05
      fock:                   29.34 44.45
        integrate:            28.52 43.65
        start thread:          0.20  0.20
        stop thread:           0.00  0.01
  input:                       0.33  0.45
    vector:                    0.10  0.11
      density:                 0.01  0.01
      evals:                   0.01  0.01
      extrap:                  0.03  0.02
      fock:                    0.05  0.06
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sun Apr  7 06:11:24 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2ub3lyp6311gssc2v.qci0000644001335200001440000000150210250460756023675 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
ub3lyp
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2ub3lypsto3gc2v.in0000644001335200001440000000307510250460756023466 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "B3LYP"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2ub3lypsto3gc2v.out0000644001335200001440000002225310250460756023666 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:11:24 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      exact = 2.000000
            = 2.004930

      total scf energy =  -38.4210326652

  Using symmetric orthogonalization.
  n(SO):             4     0     1     2
  Maximum orthogonalization residual = 1.94235
  Minimum orthogonalization residual = 0.275215
  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = uscf_ch2ub3lypsto3gc2v
    restart_file  = uscf_ch2ub3lypsto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000112699391
  iter     1 energy =  -38.6331726040 delta = 5.73855e-01
  Total integration points = 11317
  Integrated electron density error = -0.000001630483
  iter     2 energy =  -38.6350126582 delta = 9.56989e-03
  Total integration points = 11317
  Integrated electron density error = -0.000001655997
  iter     3 energy =  -38.6353470780 delta = 3.48790e-03
  Total integration points = 11317
  Integrated electron density error = -0.000001657012
  iter     4 energy =  -38.6354372531 delta = 1.69362e-03
  Total integration points = 11317
  Integrated electron density error = -0.000001657835
  iter     5 energy =  -38.6354645150 delta = 1.12121e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000904302
  iter     6 energy =  -38.6354685951 delta = 3.17962e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000056638
  iter     7 energy =  -38.6354689159 delta = 9.27380e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056611
  iter     8 energy =  -38.6354689255 delta = 2.56855e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056563
  iter     9 energy =  -38.6354689262 delta = 6.73530e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056555
  iter    10 energy =  -38.6354689263 delta = 1.67695e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056553
  iter    11 energy =  -38.6354689263 delta = 4.99758e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056552
  iter    12 energy =  -38.6354689263 delta = 1.81519e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056553
  iter    13 energy =  -38.6354689263 delta = 6.32092e-08
  Total integration points = 46071
  Integrated electron density error = -0.000000056553
  iter    14 energy =  -38.6354689263 delta = 1.76162e-08

  exact = 2.000000
        = 2.001235

  total scf energy =  -38.6354689263

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = -0.000000056654
  Total Gradient:
       1   C  -0.0000000000  -0.0000000000  -0.0488799171
       2   H   0.0000000000  -0.0245335275   0.0244399586
       3   H   0.0000000000   0.0245335276   0.0244399586

  Value of the MolecularEnergy:  -38.6354689263


  Gradient of the MolecularEnergy:
      1    0.0311864237
      2   -0.0649307930

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.418506e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.418506e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    C    0.048586  3.266140  2.685274
        2    H   -0.024293  1.024293
        3    H   -0.024293  1.024293

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Standard Density Functional: B3LYP
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.1900000000000000
          Object of type VWN1LCFunctional
        +0.8100000000000001
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         7.59 9.50
  NAO:                        0.01 0.01
  calc:                       7.35 9.24
    compute gradient:         1.59 1.97
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  1.58 1.96
        grad:                 1.58 1.96
          integrate:          1.40 1.78
          two-body:           0.02 0.03
    vector:                   5.75 7.26
      density:                0.00 0.01
      evals:                  0.01 0.01
      extrap:                 0.02 0.03
      fock:                   5.56 7.05
        integrate:            5.41 6.91
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.23 0.25
    vector:                   0.09 0.11
      density:                0.01 0.01
      evals:                  0.03 0.01
      extrap:                 0.00 0.02
      fock:                   0.05 0.06
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:11:34 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2ub3lypsto3gc2v.qci0000644001335200001440000000150010250460756023623 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
ub3lyp
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2ub3p866311gssc2v.in0000644001335200001440000000307710250460756023351 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "B3P86"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2ub3p866311gssc2v.out0000644001335200001440000002407310250460756023551 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:11:34 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      exact = 2.000000
            = 2.004930

      total scf energy =  -38.4210326652

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 4.99687

      Projecting the guess density.

        The number of electrons in the guess density = 3
        The number of electrons in the projected density = 2.99893

  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = uscf_ch2ub3p866311gssc2v
    restart_file  = uscf_ch2ub3p866311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000032523730
  iter     1 energy =  -39.2080315584 delta = 7.15245e-02
  Total integration points = 4049
  Integrated electron density error = -0.000034281137
  iter     2 energy =  -39.2811770827 delta = 1.64946e-02
  Total integration points = 11317
  Integrated electron density error = -0.000000944937
  iter     3 energy =  -39.2870497279 delta = 4.42591e-03
  Total integration points = 11317
  Integrated electron density error = -0.000001115010
  iter     4 energy =  -39.2878849278 delta = 1.59443e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000443130
  iter     5 energy =  -39.2880351439 delta = 5.63584e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000447228
  iter     6 energy =  -39.2880656682 delta = 2.29829e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000000168
  iter     7 energy =  -39.2880710681 delta = 9.06962e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000000087
  iter     8 energy =  -39.2880719625 delta = 3.40138e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000000082
  iter     9 energy =  -39.2880720884 delta = 1.25028e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000000042
  iter    10 energy =  -39.2880721050 delta = 4.50924e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000000026
  iter    11 energy =  -39.2880722337 delta = 1.63809e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000000015
  iter    12 energy =  -39.2880722339 delta = 4.77591e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000000016
  iter    13 energy =  -39.2880722339 delta = 1.79563e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000000016
  iter    14 energy =  -39.2880722339 delta = 7.87085e-08
  Total integration points = 46071
  Integrated electron density error = -0.000000000016
  iter    15 energy =  -39.2880722340 delta = 1.00952e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000000016
  iter    16 energy =  -39.2880722340 delta = 8.25209e-08
  Total integration points = 46071
  Integrated electron density error = -0.000000000016
  iter    17 energy =  -39.2880722340 delta = 2.32792e-08

  exact = 2.000000
        = 2.002293

  total scf energy =  -39.2880722340

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000000140
  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0577420380
       2   H  -0.0000000000  -0.0152607459   0.0288710190
       3   H   0.0000000000   0.0152607459   0.0288710190

  Value of the MolecularEnergy:  -39.2880722340


  Gradient of the MolecularEnergy:
      1    0.0409632425
      2   -0.0535610047

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 8.993664e-09 (1.000000e-08) (computed)
      gradient_accuracy = 8.993664e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.185117  3.314303  2.866374  0.004439
        2    H    0.092559  0.906391  0.001050
        3    H    0.092559  0.906391  0.001050

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Standard Density Functional: B3P86
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.8100000000000001
          Object of type P86CFunctional
        +1.0000000000000000
          Object of type VWN1LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         42.90 60.83
  NAO:                         0.03  0.03
  calc:                       42.36 60.22
    compute gradient:         12.08 15.42
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  12.04 15.38
        grad:                 12.04 15.38
          integrate:          11.59 14.88
          two-body:            0.17  0.21
    vector:                   30.28 44.80
      density:                 0.01  0.01
      evals:                   0.04  0.03
      extrap:                  0.04  0.05
      fock:                   29.86 44.40
        integrate:            29.07 43.59
        start thread:          0.18  0.20
        stop thread:           0.00  0.01
  input:                       0.27  0.33
    vector:                    0.09  0.11
      density:                 0.00  0.01
      evals:                   0.00  0.01
      extrap:                  0.01  0.02
      fock:                    0.07  0.06
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sun Apr  7 06:12:35 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2ub3p866311gssc2v.qci0000644001335200001440000000150210250460756023506 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
ub3p86
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2ub3p86sto3gc2v.in0000644001335200001440000000307510250460756023277 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "B3P86"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2ub3p86sto3gc2v.out0000644001335200001440000002225210250460756023476 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:12:35 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      exact = 2.000000
            = 2.004930

      total scf energy =  -38.4210326652

  Using symmetric orthogonalization.
  n(SO):             4     0     1     2
  Maximum orthogonalization residual = 1.94235
  Minimum orthogonalization residual = 0.275215
  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = uscf_ch2ub3p86sto3gc2v
    restart_file  = uscf_ch2ub3p86sto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000112699391
  iter     1 energy =  -38.7802666074 delta = 5.73855e-01
  Total integration points = 4049
  Integrated electron density error = -0.000112516449
  iter     2 energy =  -38.7817657133 delta = 1.02137e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001646536
  iter     3 energy =  -38.7820878957 delta = 3.11616e-03
  Total integration points = 11317
  Integrated electron density error = -0.000001648582
  iter     4 energy =  -38.7821545391 delta = 1.38889e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000904100
  iter     5 energy =  -38.7821792657 delta = 9.75511e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000899855
  iter     6 energy =  -38.7821809438 delta = 2.79779e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000056486
  iter     7 energy =  -38.7821815051 delta = 8.19233e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056517
  iter     8 energy =  -38.7821815132 delta = 2.18684e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056457
  iter     9 energy =  -38.7821815138 delta = 5.97657e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056448
  iter    10 energy =  -38.7821815139 delta = 1.67210e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056446
  iter    11 energy =  -38.7821815139 delta = 4.61101e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056446
  iter    12 energy =  -38.7821815139 delta = 1.37161e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056446
  iter    13 energy =  -38.7821815139 delta = 4.24351e-08
  Total integration points = 46071
  Integrated electron density error = -0.000000056446
  iter    14 energy =  -38.7821815139 delta = 1.29739e-08

  exact = 2.000000
        = 2.001408

  total scf energy =  -38.7821815139

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = -0.000000056547
  Total Gradient:
       1   C  -0.0000000000  -0.0000000000  -0.0512716038
       2   H   0.0000000000  -0.0225238509   0.0256358019
       3   H   0.0000000000   0.0225238509   0.0256358019

  Value of the MolecularEnergy:  -38.7821815139


  Gradient of the MolecularEnergy:
      1    0.0336768870
      2   -0.0626935815

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 3.627939e-09 (1.000000e-08) (computed)
      gradient_accuracy = 3.627939e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    C    0.043053  3.260674  2.696273
        2    H   -0.021527  1.021527
        3    H   -0.021527  1.021527

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Standard Density Functional: B3P86
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.8100000000000001
          Object of type P86CFunctional
        +1.0000000000000000
          Object of type VWN1LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         7.85 9.59
  NAO:                        0.01 0.01
  calc:                       7.59 9.33
    compute gradient:         1.61 1.94
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  1.60 1.93
        grad:                 1.60 1.93
          integrate:          1.42 1.74
          two-body:           0.02 0.03
    vector:                   5.97 7.39
      density:                0.00 0.01
      evals:                  0.02 0.01
      extrap:                 0.03 0.03
      fock:                   5.76 7.18
        integrate:            5.64 7.04
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.25 0.25
    vector:                   0.11 0.11
      density:                0.00 0.01
      evals:                  0.01 0.01
      extrap:                 0.02 0.02
      fock:                   0.08 0.06
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:12:44 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2ub3p86sto3gc2v.qci0000644001335200001440000000150010250460756023434 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
ub3p86
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2ub3pw916311gssc2v.in0000644001335200001440000000310010250460756023517 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "B3PW91"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2ub3pw916311gssc2v.out0000644001335200001440000002453310250460756023735 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:12:44 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      exact = 2.000000
            = 2.004930

      total scf energy =  -38.4210326652

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 4.99687

      Projecting the guess density.

        The number of electrons in the guess density = 3
        The number of electrons in the projected density = 2.99893

  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = uscf_ch2ub3pw916311gssc2v
    restart_file  = uscf_ch2ub3pw916311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000032523730
  iter     1 energy =  -39.0538982560 delta = 7.15245e-02
  Total integration points = 4049
  Integrated electron density error = -0.000034220028
  iter     2 energy =  -39.1261728447 delta = 1.64398e-02
  Total integration points = 11317
  Integrated electron density error = -0.000000972632
  iter     3 energy =  -39.1317341322 delta = 4.26851e-03
  Total integration points = 11317
  Integrated electron density error = -0.000001138785
  iter     4 energy =  -39.1325359791 delta = 1.55974e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000449868
  iter     5 energy =  -39.1326873081 delta = 5.65991e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000453553
  iter     6 energy =  -39.1327178552 delta = 2.34345e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000000123
  iter     7 energy =  -39.1327232260 delta = 8.81588e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000000008
  iter     8 energy =  -39.1327241746 delta = 3.51605e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000000013
  iter     9 energy =  -39.1327243144 delta = 1.31678e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000000025
  iter    10 energy =  -39.1327243333 delta = 4.84623e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000000052
  iter    11 energy =  -39.1327244615 delta = 1.86360e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000000063
  iter    12 energy =  -39.1327244617 delta = 5.24775e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000000062
  iter    13 energy =  -39.1327244618 delta = 2.27461e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000000062
  iter    14 energy =  -39.1327244618 delta = 1.21005e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000000062
  iter    15 energy =  -39.1327244618 delta = 6.75448e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000000062
  iter    16 energy =  -39.1327244618 delta = 1.39510e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000000062
  iter    17 energy =  -39.1327244618 delta = 2.96398e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000000062
  iter    18 energy =  -39.1327244618 delta = 2.00353e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000000062
  iter    19 energy =  -39.1327244618 delta = 1.31574e-08

  exact = 2.000000
        = 2.002377

  total scf energy =  -39.1327244618

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000000176
  Total Gradient:
       1   C   0.0000000002  -0.0000000004  -0.0571375741
       2   H  -0.0000000004  -0.0155298070   0.0285687868
       3   H   0.0000000001   0.0155298074   0.0285687874

  Value of the MolecularEnergy:  -39.1327244618


  Gradient of the MolecularEnergy:
      1    0.0404055814
      2   -0.0537235658

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.347943e-09 (1.000000e-08) (computed)
      gradient_accuracy = 6.347943e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.180952  3.311317  2.865263  0.004372
        2    H    0.090476  0.908470  0.001055
        3    H    0.090476  0.908470  0.001055

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Standard Density Functional: B3PW91
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.8100000000000001
          Object of type PW91CFunctional
        +0.1900000000000000
          Object of type PW92LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         55.74 77.65
  NAO:                         0.03  0.03
  calc:                       55.43 77.29
    compute gradient:         12.67 15.62
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  12.63 15.58
        grad:                 12.63 15.58
          integrate:          12.17 15.08
          two-body:            0.19  0.21
    vector:                   42.76 61.67
      density:                 0.01  0.01
      evals:                   0.07  0.04
      extrap:                  0.06  0.06
      fock:                   42.31 61.25
        integrate:            41.50 60.36
        start thread:          0.17  0.21
        stop thread:           0.00  0.02
  input:                       0.28  0.32
    vector:                    0.10  0.10
      density:                 0.00  0.01
      evals:                   0.01  0.01
      extrap:                  0.02  0.02
      fock:                    0.06  0.06
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sun Apr  7 06:14:02 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2ub3pw916311gssc2v.qci0000644001335200001440000000150310250460756023672 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
ub3pw91
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2ub3pw91sto3gc2v.in0000644001335200001440000000307610250460756023463 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "B3PW91"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2ub3pw91sto3gc2v.out0000644001335200001440000002234710250460756023666 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:14:02 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      exact = 2.000000
            = 2.004930

      total scf energy =  -38.4210326652

  Using symmetric orthogonalization.
  n(SO):             4     0     1     2
  Maximum orthogonalization residual = 1.94235
  Minimum orthogonalization residual = 0.275215
  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = uscf_ch2ub3pw91sto3gc2v
    restart_file  = uscf_ch2ub3pw91sto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000112699391
  iter     1 energy =  -38.6255969284 delta = 5.73855e-01
  Total integration points = 11317
  Integrated electron density error = -0.000001622871
  iter     2 energy =  -38.6270367347 delta = 9.69997e-03
  Total integration points = 11317
  Integrated electron density error = -0.000001646812
  iter     3 energy =  -38.6272640343 delta = 2.94253e-03
  Total integration points = 11317
  Integrated electron density error = -0.000001648901
  iter     4 energy =  -38.6273237451 delta = 1.30283e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000902759
  iter     5 energy =  -38.6273467101 delta = 9.27739e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000898535
  iter     6 energy =  -38.6273482850 delta = 2.67582e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000056471
  iter     7 energy =  -38.6273488388 delta = 7.91815e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056510
  iter     8 energy =  -38.6273488466 delta = 2.13119e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056450
  iter     9 energy =  -38.6273488472 delta = 5.79495e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056441
  iter    10 energy =  -38.6273488472 delta = 1.60965e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056439
  iter    11 energy =  -38.6273488472 delta = 4.17966e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056438
  iter    12 energy =  -38.6273488472 delta = 1.22122e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056438
  iter    13 energy =  -38.6273488473 delta = 3.88502e-08
  Total integration points = 46071
  Integrated electron density error = -0.000000056438
  iter    14 energy =  -38.6273488473 delta = 1.22306e-08

  exact = 2.000000
        = 2.001535

  total scf energy =  -38.6273488473

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = -0.000000056540
  Total Gradient:
       1   C  -0.0000000004   0.0000000036  -0.0504578042
       2   H  -0.0000000022  -0.0229609022   0.0252289040
       3   H   0.0000000026   0.0229608986   0.0252289002

  Value of the MolecularEnergy:  -38.6273488473


  Gradient of the MolecularEnergy:
      1    0.0329036218
      2   -0.0630386137

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 3.594332e-09 (1.000000e-08) (computed)
      gradient_accuracy = 3.594332e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    C    0.044930  3.258161  2.696909
        2    H   -0.022465  1.022465
        3    H   -0.022465  1.022465

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Standard Density Functional: B3PW91
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.8100000000000001
          Object of type PW91CFunctional
        +0.1900000000000000
          Object of type PW92LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         13.29 16.84
  NAO:                         0.01  0.01
  calc:                       13.06 16.58
    compute gradient:          2.18  2.59
      nuc rep:                 0.00  0.00
      one electron gradient:   0.01  0.01
      overlap gradient:        0.00  0.00
      two electron gradient:   2.17  2.58
        grad:                  2.17  2.58
          integrate:           1.98  2.39
          two-body:            0.03  0.03
    vector:                   10.88 13.99
      density:                 0.01  0.01
      evals:                   0.01  0.01
      extrap:                  0.04  0.03
      fock:                   10.64 13.78
        integrate:            10.54 13.63
        start thread:          0.00  0.01
        stop thread:           0.00  0.00
  input:                       0.22  0.25
    vector:                    0.08  0.10
      density:                 0.02  0.01
      evals:                   0.00  0.01
      extrap:                  0.01  0.02
      fock:                    0.05  0.06
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sun Apr  7 06:14:19 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2ub3pw91sto3gc2v.qci0000644001335200001440000000150110250460756023620 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
ub3pw91
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2ublyp6311gssc2v.in0000644001335200001440000000307610250460756023454 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "BLYP"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2ublyp6311gssc2v.out0000644001335200001440000002352610250460756023657 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:14:19 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      exact = 2.000000
            = 2.004930

      total scf energy =  -38.4210326652

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 4.99687

      Projecting the guess density.

        The number of electrons in the guess density = 3
        The number of electrons in the projected density = 2.99893

  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = uscf_ch2ublyp6311gssc2v
    restart_file  = uscf_ch2ublyp6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000032523730
  iter     1 energy =  -39.0337943339 delta = 7.15245e-02
  Total integration points = 4049
  Integrated electron density error = -0.000031719429
  iter     2 energy =  -39.1164586110 delta = 1.93017e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001351066
  iter     3 energy =  -39.1207467403 delta = 4.00676e-03
  Total integration points = 11317
  Integrated electron density error = -0.000001523470
  iter     4 energy =  -39.1213337002 delta = 1.46594e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000473849
  iter     5 energy =  -39.1214497956 delta = 4.55777e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000479111
  iter     6 energy =  -39.1214704624 delta = 1.82977e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000001606
  iter     7 energy =  -39.1214733161 delta = 6.60823e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000001482
  iter     8 energy =  -39.1214739890 delta = 3.12658e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000001523
  iter     9 energy =  -39.1214740889 delta = 1.17603e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000001590
  iter    10 energy =  -39.1214741029 delta = 4.42242e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000001610
  iter    11 energy =  -39.1214742308 delta = 1.92928e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000001623
  iter    12 energy =  -39.1214742311 delta = 7.58401e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001622
  iter    13 energy =  -39.1214742311 delta = 2.48731e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001622
  iter    14 energy =  -39.1214742311 delta = 1.07742e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001622
  iter    15 energy =  -39.1214742311 delta = 5.35077e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000001622
  iter    16 energy =  -39.1214742311 delta = 1.98525e-08

  exact = 2.000000
        = 2.001753

  total scf energy =  -39.1214742311

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000001488
  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0505463967
       2   H  -0.0000000000  -0.0193754008   0.0252731984
       3   H  -0.0000000000   0.0193754008   0.0252731983

  Value of the MolecularEnergy:  -39.1214742311


  Gradient of the MolecularEnergy:
      1    0.0340508168
      2   -0.0570338700

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 7.082765e-09 (1.000000e-08) (computed)
      gradient_accuracy = 7.082765e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.181788  3.325406  2.852457  0.003924
        2    H    0.090894  0.908089  0.001017
        3    H    0.090894  0.908089  0.001017

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Standard Density Functional: BLYP
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         38.18 55.81
  NAO:                         0.02  0.03
  calc:                       37.87 55.47
    compute gradient:         11.81 15.66
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  11.77 15.61
        grad:                 11.77 15.61
          integrate:          11.31 15.11
          two-body:            0.18  0.21
    vector:                   26.05 39.81
      density:                 0.01  0.01
      evals:                   0.03  0.03
      extrap:                  0.04  0.05
      fock:                   25.66 39.41
        integrate:            24.95 38.66
        start thread:          0.17  0.18
        stop thread:           0.00  0.01
  input:                       0.29  0.31
    vector:                    0.10  0.11
      density:                 0.01  0.01
      evals:                   0.01  0.01
      extrap:                  0.03  0.02
      fock:                    0.03  0.06
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sun Apr  7 06:15:15 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2ublyp6311gssc2v.qci0000644001335200001440000000150110250460756023611 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
ublyp
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2ublypsto3gc2v.in0000644001335200001440000000307410250460756023402 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "BLYP"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2ublypsto3gc2v.out0000644001335200001440000002236410250460756023606 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:15:15 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      exact = 2.000000
            = 2.004930

      total scf energy =  -38.4210326652

  Using symmetric orthogonalization.
  n(SO):             4     0     1     2
  Maximum orthogonalization residual = 1.94235
  Minimum orthogonalization residual = 0.275215
  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = uscf_ch2ublypsto3gc2v
    restart_file  = uscf_ch2ublypsto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000112699391
  iter     1 energy =  -38.6010761745 delta = 5.73855e-01
  Total integration points = 4049
  Integrated electron density error = -0.000112429125
  iter     2 energy =  -38.6033464845 delta = 1.08360e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001649482
  iter     3 energy =  -38.6037656230 delta = 4.50114e-03
  Total integration points = 11317
  Integrated electron density error = -0.000001660278
  iter     4 energy =  -38.6038376955 delta = 1.69644e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000911164
  iter     5 energy =  -38.6038597746 delta = 9.00835e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000907178
  iter     6 energy =  -38.6038616391 delta = 2.89700e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000907114
  iter     7 energy =  -38.6038618447 delta = 1.01248e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000056703
  iter     8 energy =  -38.6038620269 delta = 3.41323e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056632
  iter     9 energy =  -38.6038620287 delta = 1.10153e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056617
  iter    10 energy =  -38.6038620289 delta = 3.42993e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056615
  iter    11 energy =  -38.6038620289 delta = 9.45846e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056614
  iter    12 energy =  -38.6038620289 delta = 3.71392e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056614
  iter    13 energy =  -38.6038620289 delta = 1.43815e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056614
  iter    14 energy =  -38.6038620289 delta = 5.48456e-08
  Total integration points = 46071
  Integrated electron density error = -0.000000056614
  iter    15 energy =  -38.6038620289 delta = 1.75396e-08

  exact = 2.000000
        = 2.001037

  total scf energy =  -38.6038620289

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = -0.000000056714
  Total Gradient:
       1   C  -0.0000000000  -0.0000000000  -0.0396770019
       2   H   0.0000000000  -0.0289567488   0.0198385010
       3   H   0.0000000000   0.0289567488   0.0198385010

  Value of the MolecularEnergy:  -38.6038620289


  Gradient of the MolecularEnergy:
      1    0.0225978914
      2   -0.0679569377

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.536766e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.536766e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    C    0.050269  3.271845  2.677887
        2    H   -0.025134  1.025134
        3    H   -0.025134  1.025134

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Standard Density Functional: BLYP
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         6.73 8.37
  NAO:                        0.01 0.01
  calc:                       6.49 8.11
    compute gradient:         1.48 1.77
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  1.47 1.76
        grad:                 1.47 1.76
          integrate:          1.29 1.58
          two-body:           0.03 0.03
    vector:                   5.00 6.33
      density:                0.01 0.01
      evals:                  0.01 0.01
      extrap:                 0.01 0.03
      fock:                   4.80 6.12
        integrate:            4.66 5.96
        start thread:         0.01 0.00
        stop thread:          0.00 0.00
  input:                      0.23 0.25
    vector:                   0.08 0.10
      density:                0.00 0.01
      evals:                  0.02 0.01
      extrap:                 0.01 0.02
      fock:                   0.05 0.06
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:15:23 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2ublypsto3gc2v.qci0000644001335200001440000000147710250460757023556 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
ublyp
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2ubp866311gssc2v.in0000644001335200001440000000307610250460757023266 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "BP86"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2ubp866311gssc2v.out0000644001335200001440000002405610250460757023470 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:15:23 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      exact = 2.000000
            = 2.004930

      total scf energy =  -38.4210326652

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 4.99687

      Projecting the guess density.

        The number of electrons in the guess density = 3
        The number of electrons in the projected density = 2.99893

  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = uscf_ch2ubp866311gssc2v
    restart_file  = uscf_ch2ubp866311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000032523730
  iter     1 energy =  -39.0573451614 delta = 7.15245e-02
  Total integration points = 4049
  Integrated electron density error = -0.000033076513
  iter     2 energy =  -39.1354651836 delta = 1.81921e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001110731
  iter     3 energy =  -39.1401430750 delta = 4.25635e-03
  Total integration points = 11317
  Integrated electron density error = -0.000001270009
  iter     4 energy =  -39.1407190921 delta = 1.47541e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000443786
  iter     5 energy =  -39.1408414145 delta = 4.88237e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000447429
  iter     6 energy =  -39.1408623965 delta = 1.92480e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000000415
  iter     7 energy =  -39.1408648349 delta = 6.64266e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000000276
  iter     8 energy =  -39.1408655378 delta = 3.17870e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000000295
  iter     9 energy =  -39.1408656464 delta = 1.17147e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000000340
  iter    10 energy =  -39.1408656626 delta = 4.38558e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000000358
  iter    11 energy =  -39.1408658347 delta = 1.93433e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000000371
  iter    12 energy =  -39.1408658350 delta = 7.21038e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000000370
  iter    13 energy =  -39.1408658351 delta = 2.43698e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000000370
  iter    14 energy =  -39.1408658351 delta = 1.46099e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000000370
  iter    15 energy =  -39.1408658351 delta = 6.13905e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000000370
  iter    16 energy =  -39.1408658351 delta = 2.79942e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000000370
  iter    17 energy =  -39.1408658351 delta = 1.08473e-08

  exact = 2.000000
        = 2.002036

  total scf energy =  -39.1408658351

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000000524
  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0491233746
       2   H  -0.0000000000  -0.0195392545   0.0245616873
       3   H   0.0000000000   0.0195392545   0.0245616873

  Value of the MolecularEnergy:  -39.1408658351


  Gradient of the MolecularEnergy:
      1    0.0328790651
      2   -0.0566245805

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.210874e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.210874e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.187947  3.319521  2.864400  0.004026
        2    H    0.093973  0.905017  0.001010
        3    H    0.093973  0.905017  0.001010

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Standard Density Functional: BP86
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type P86CFunctional
        +1.0000000000000000
          Object of type PZ81LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         41.88 60.23
  NAO:                         0.03  0.03
  calc:                       41.56 59.89
    compute gradient:         11.98 14.97
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  11.94 14.93
        grad:                 11.94 14.93
          integrate:          11.46 14.44
          two-body:            0.19  0.21
    vector:                   29.58 44.92
      density:                 0.00  0.01
      evals:                   0.08  0.03
      extrap:                  0.05  0.05
      fock:                   29.15 44.52
        integrate:            28.37 43.72
        start thread:          0.19  0.19
        stop thread:           0.00  0.01
  input:                       0.29  0.31
    vector:                    0.10  0.10
      density:                 0.01  0.01
      evals:                   0.03  0.01
      extrap:                  0.02  0.02
      fock:                    0.04  0.06
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sun Apr  7 06:16:23 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2ubp866311gssc2v.qci0000644001335200001440000000150110250460757023423 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
ubp86
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2ubp86sto3gc2v.in0000644001335200001440000000307410250460757023214 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "BP86"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2ubp86sto3gc2v.out0000644001335200001440000002247210250460757023420 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:16:24 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      exact = 2.000000
            = 2.004930

      total scf energy =  -38.4210326652

  Using symmetric orthogonalization.
  n(SO):             4     0     1     2
  Maximum orthogonalization residual = 1.94235
  Minimum orthogonalization residual = 0.275215
  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = uscf_ch2ubp86sto3gc2v
    restart_file  = uscf_ch2ubp86sto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000112699391
  iter     1 energy =  -38.6271219909 delta = 5.73855e-01
  Total integration points = 4049
  Integrated electron density error = -0.000112461731
  iter     2 energy =  -38.6289769708 delta = 1.12003e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001647778
  iter     3 energy =  -38.6293317334 delta = 4.20511e-03
  Total integration points = 11317
  Integrated electron density error = -0.000001651270
  iter     4 energy =  -38.6293866012 delta = 1.44826e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000905359
  iter     5 energy =  -38.6294058352 delta = 7.69886e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000902100
  iter     6 energy =  -38.6294072737 delta = 2.45759e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000056532
  iter     7 energy =  -38.6294077273 delta = 8.60698e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056563
  iter     8 energy =  -38.6294077441 delta = 2.96063e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056511
  iter     9 energy =  -38.6294077454 delta = 9.14086e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056498
  iter    10 energy =  -38.6294077455 delta = 2.65864e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056497
  iter    11 energy =  -38.6294077455 delta = 8.69484e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056496
  iter    12 energy =  -38.6294077455 delta = 2.85388e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056496
  iter    13 energy =  -38.6294077455 delta = 9.69368e-08
  Total integration points = 46071
  Integrated electron density error = -0.000000056496
  iter    14 energy =  -38.6294077455 delta = 3.30735e-08
  Total integration points = 46071
  Integrated electron density error = -0.000000056496
  iter    15 energy =  -38.6294077455 delta = 1.05947e-08

  exact = 2.000000
        = 2.001196

  total scf energy =  -38.6294077455

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = -0.000000056597
  Total Gradient:
       1   C  -0.0000000000  -0.0000000000  -0.0414191745
       2   H   0.0000000000  -0.0273817159   0.0207095872
       3   H   0.0000000000   0.0273817159   0.0207095872

  Value of the MolecularEnergy:  -38.6294077455


  Gradient of the MolecularEnergy:
      1    0.0244454053
      2   -0.0661398580

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 3.863126e-09 (1.000000e-08) (computed)
      gradient_accuracy = 3.863126e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    C    0.045089  3.265217  2.689694
        2    H   -0.022544  1.022544
        3    H   -0.022544  1.022544

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Standard Density Functional: BP86
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type P86CFunctional
        +1.0000000000000000
          Object of type PZ81LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         8.06 9.92
  NAO:                        0.01 0.01
  calc:                       7.82 9.66
    compute gradient:         1.62 1.86
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  1.61 1.85
        grad:                 1.61 1.85
          integrate:          1.43 1.67
          two-body:           0.02 0.03
    vector:                   6.20 7.80
      density:                0.00 0.01
      evals:                  0.01 0.01
      extrap:                 0.01 0.03
      fock:                   6.02 7.58
        integrate:            5.86 7.42
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.23 0.25
    vector:                   0.08 0.10
      density:                0.00 0.01
      evals:                  0.01 0.01
      extrap:                 0.00 0.02
      fock:                   0.07 0.06
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:16:33 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2ubp86sto3gc2v.qci0000644001335200001440000000147710250460757023367 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
ubp86
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2ubpw916311gssc2v.in0000644001335200001440000000307710250460757023452 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "BPW91"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2ubpw916311gssc2v.out0000644001335200001440000002417610250460757023656 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:16:34 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      exact = 2.000000
            = 2.004930

      total scf energy =  -38.4210326652

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 4.99687

      Projecting the guess density.

        The number of electrons in the guess density = 3
        The number of electrons in the projected density = 2.99893

  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = uscf_ch2ubpw916311gssc2v
    restart_file  = uscf_ch2ubpw916311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000032523730
  iter     1 energy =  -39.0584578261 delta = 7.15245e-02
  Total integration points = 4049
  Integrated electron density error = -0.000032865840
  iter     2 energy =  -39.1342113383 delta = 1.78620e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001118162
  iter     3 energy =  -39.1385234212 delta = 4.01060e-03
  Total integration points = 11317
  Integrated electron density error = -0.000001264612
  iter     4 energy =  -39.1390760924 delta = 1.42644e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000454258
  iter     5 energy =  -39.1391909095 delta = 4.73122e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000457855
  iter     6 energy =  -39.1392109001 delta = 1.87957e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000000428
  iter     7 energy =  -39.1392142821 delta = 6.77987e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000000279
  iter     8 energy =  -39.1392149897 delta = 3.22222e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000000306
  iter     9 energy =  -39.1392151004 delta = 1.19908e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000000350
  iter    10 energy =  -39.1392151175 delta = 4.63144e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000000365
  iter    11 energy =  -39.1392151996 delta = 2.06815e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000000376
  iter    12 energy =  -39.1392151999 delta = 7.71587e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000000375
  iter    13 energy =  -39.1392151999 delta = 3.09179e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000000375
  iter    14 energy =  -39.1392151999 delta = 1.35259e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000000375
  iter    15 energy =  -39.1392151999 delta = 9.06647e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000000375
  iter    16 energy =  -39.1392151999 delta = 1.45134e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000000375
  iter    17 energy =  -39.1392151999 delta = 3.73596e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000000375
  iter    18 energy =  -39.1392151999 delta = 1.90270e-08

  exact = 2.000000
        = 2.002136

  total scf energy =  -39.1392151999

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000000511
  Total Gradient:
       1   C   0.0000000003  -0.0000000005  -0.0508509318
       2   H  -0.0000000005  -0.0182637864   0.0254254655
       3   H   0.0000000002   0.0182637869   0.0254254663

  Value of the MolecularEnergy:  -39.1392151999


  Gradient of the MolecularEnergy:
      1    0.0346250418
      2   -0.0553057157

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 8.135765e-09 (1.000000e-08) (computed)
      gradient_accuracy = 8.135765e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.182296  3.314564  2.863757  0.003974
        2    H    0.091148  0.907839  0.001014
        3    H    0.091148  0.907839  0.001014

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Standard Density Functional: BPW91
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type PW91CFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         50.68 71.66
  NAO:                         0.04  0.03
  calc:                       50.36 71.31
    compute gradient:         12.45 16.01
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  12.41 15.97
        grad:                 12.41 15.97
          integrate:          11.95 15.47
          two-body:            0.17  0.22
    vector:                   37.91 55.30
      density:                 0.00  0.01
      evals:                   0.02  0.04
      extrap:                  0.05  0.05
      fock:                   37.51 54.90
        integrate:            36.73 54.06
        start thread:          0.17  0.20
        stop thread:           0.00  0.02
  input:                       0.28  0.31
    vector:                    0.11  0.10
      density:                 0.02  0.01
      evals:                   0.01  0.01
      extrap:                  0.01  0.02
      fock:                    0.06  0.06
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sun Apr  7 06:17:45 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2ubpw916311gssc2v.qci0000644001335200001440000000150210250460757023607 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
ubpw91
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2ubpw91sto3gc2v.in0000644001335200001440000000307510250460757023400 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "BPW91"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2ubpw91sto3gc2v.out0000644001335200001440000002223510250460757023600 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:17:45 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      exact = 2.000000
            = 2.004930

      total scf energy =  -38.4210326652

  Using symmetric orthogonalization.
  n(SO):             4     0     1     2
  Maximum orthogonalization residual = 1.94235
  Minimum orthogonalization residual = 0.275215
  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = uscf_ch2ubpw91sto3gc2v
    restart_file  = uscf_ch2ubpw91sto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000112699391
  iter     1 energy =  -38.6275811604 delta = 5.73855e-01
  Total integration points = 4049
  Integrated electron density error = -0.000112484079
  iter     2 energy =  -38.6292142783 delta = 1.07764e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001646541
  iter     3 energy =  -38.6295470527 delta = 3.96843e-03
  Total integration points = 11317
  Integrated electron density error = -0.000001649141
  iter     4 energy =  -38.6295950359 delta = 1.33724e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000902978
  iter     5 energy =  -38.6296119342 delta = 7.22465e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000899804
  iter     6 energy =  -38.6296132904 delta = 2.33701e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000056503
  iter     7 energy =  -38.6296139407 delta = 8.39889e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056521
  iter     8 energy =  -38.6296139546 delta = 2.78255e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056472
  iter     9 energy =  -38.6296139556 delta = 7.87122e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056463
  iter    10 energy =  -38.6296139557 delta = 2.50455e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056462
  iter    11 energy =  -38.6296139557 delta = 7.83581e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056461
  iter    12 energy =  -38.6296139557 delta = 2.43011e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056461
  iter    13 energy =  -38.6296139557 delta = 8.39016e-08
  Total integration points = 46071
  Integrated electron density error = -0.000000056461
  iter    14 energy =  -38.6296139557 delta = 2.99097e-08

  exact = 2.000000
        = 2.001337

  total scf energy =  -38.6296139557

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = -0.000000056562
  Total Gradient:
       1   C  -0.0000000005   0.0000000045  -0.0419415381
       2   H  -0.0000000027  -0.0267599416   0.0209707713
       3   H   0.0000000032   0.0267599371   0.0209707667

  Value of the MolecularEnergy:  -38.6296139557


  Gradient of the MolecularEnergy:
      1    0.0250442813
      2   -0.0653428369

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 9.976211e-09 (1.000000e-08) (computed)
      gradient_accuracy = 9.976211e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    C    0.045652  3.261334  2.693013
        2    H   -0.022826  1.022826
        3    H   -0.022826  1.022826

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Standard Density Functional: BPW91
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type PW91CFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         11.90 14.76
  NAO:                         0.01  0.01
  calc:                       11.65 14.50
    compute gradient:          2.01  2.50
      nuc rep:                 0.00  0.00
      one electron gradient:   0.00  0.01
      overlap gradient:        0.01  0.00
      two electron gradient:   2.00  2.49
        grad:                  2.00  2.49
          integrate:           1.81  2.30
          two-body:            0.03  0.03
    vector:                    9.64 12.00
      density:                 0.00  0.01
      evals:                   0.00  0.01
      extrap:                  0.01  0.03
      fock:                    9.44 11.79
        integrate:             9.23 11.65
        start thread:          0.01  0.00
        stop thread:           0.00  0.00
  input:                       0.24  0.25
    vector:                    0.11  0.10
      density:                 0.01  0.01
      evals:                   0.01  0.01
      extrap:                  0.02  0.02
      fock:                    0.05  0.06
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sun Apr  7 06:18:00 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2ubpw91sto3gc2v.qci0000644001335200001440000000150010250460757023535 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
ubpw91
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2uhf6311gssc2v.in0000644001335200001440000000301610250460757023076 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2uhf6311gssc2v.out0000644001335200001440000001713110250460757023302 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:18:00 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      exact = 2.000000
            = 2.004930

      total scf energy =  -38.4210326652

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 4.99687

      Projecting the guess density.

        The number of electrons in the guess density = 3
        The number of electrons in the projected density = 2.99893

  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = uscf_ch2uhf6311gssc2v
    restart_file  = uscf_ch2uhf6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    6.0605491858

  iter     1 energy =  -38.8416449102 delta = 7.15245e-02
  iter     2 energy =  -38.9052377135 delta = 1.28891e-02
  iter     3 energy =  -38.9137984705 delta = 4.68809e-03
  iter     4 energy =  -38.9158161956 delta = 2.37386e-03
  iter     5 energy =  -38.9162523520 delta = 1.14588e-03
  iter     6 energy =  -38.9163146659 delta = 4.22393e-04
  iter     7 energy =  -38.9163259670 delta = 1.67816e-04
  iter     8 energy =  -38.9163280103 delta = 5.12865e-05
  iter     9 energy =  -38.9163284951 delta = 1.68281e-05
  iter    10 energy =  -38.9163286745 delta = 1.01725e-05
  iter    11 energy =  -38.9163286825 delta = 7.45963e-06
  iter    12 energy =  -38.9163286853 delta = 1.76114e-06
  iter    13 energy =  -38.9163286853 delta = 5.04698e-07
  iter    14 energy =  -38.9163286853 delta = 2.70289e-07
  iter    15 energy =  -38.9163286861 delta = 5.52618e-07
  iter    16 energy =  -38.9163286863 delta = 4.21174e-07
  iter    17 energy =  -38.9163286863 delta = 2.15410e-07
  iter    18 energy =  -38.9163286863 delta = 9.00776e-08
  iter    19 energy =  -38.9163286863 delta = 2.47094e-08

  exact = 2.000000
        = 2.005842

  total scf energy =  -38.9163286863

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0697591562
       2   H  -0.0000000000  -0.0108178568   0.0348795781
       3   H  -0.0000000000   0.0108178568   0.0348795781

  Value of the MolecularEnergy:  -38.9163286863


  Gradient of the MolecularEnergy:
      1    0.0517776062
      2   -0.0518576476

  Function Parameters:
    value_accuracy    = 8.741260e-09 (1.000000e-08) (computed)
    gradient_accuracy = 8.741260e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8570000000     0.5960000000]
         3     H [   -0.0000000000    -0.8570000000     0.5960000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10402    1    2         C-H
      STRE       s2     1.10402    1    3         C-H
    Bends:
      BEND       b1   101.83746    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 30
    nshell = 13
    nprim  = 24
    name = "6-311G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    C   -0.134290  3.265034  2.862939  0.006316
      2    H    0.067145  0.931594  0.001261
      3    H    0.067145  0.931594  0.001261

  SCF Parameters:
    maxiter = 100
    density_reset_frequency = 10
    level_shift = 0.250000

  UnrestrictedSCF Parameters:
    charge = 0.0000000000
    nalpha = 5
    nbeta = 3
    alpha = [ 3 0 1 1 ]
    beta  = [ 2 0 0 1 ]

                               CPU Wall
mpqc:                         1.17 1.27
  NAO:                        0.03 0.03
  calc:                       0.86 0.94
    compute gradient:         0.24 0.26
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.02 0.01
      two electron gradient:  0.19 0.22
    vector:                   0.62 0.69
      density:                0.01 0.01
      evals:                  0.06 0.04
      extrap:                 0.04 0.05
      fock:                   0.49 0.56
        start thread:         0.16 0.21
        stop thread:          0.00 0.01
  input:                      0.28 0.29
    vector:                   0.09 0.10
      density:                0.00 0.01
      evals:                  0.02 0.01
      extrap:                 0.01 0.02
      fock:                   0.06 0.06
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:18:01 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2uhf6311gssc2v.qci0000644001335200001440000000147710250460757023255 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
uhf
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2uhfb6311gssc2v.in0000644001335200001440000000307510250460757023245 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "HFB"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2uhfb6311gssc2v.out0000644001335200001440000002341710250460757023450 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:18:01 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      exact = 2.000000
            = 2.004930

      total scf energy =  -38.4210326652

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 4.99687

      Projecting the guess density.

        The number of electrons in the guess density = 3
        The number of electrons in the projected density = 2.99893

  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = uscf_ch2uhfb6311gssc2v
    restart_file  = uscf_ch2uhfb6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000032523730
  iter     1 energy =  -38.8245308481 delta = 7.15245e-02
  Total integration points = 4049
  Integrated electron density error = -0.000032174103
  iter     2 energy =  -38.9049687663 delta = 1.94760e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001350803
  iter     3 energy =  -38.9090351806 delta = 4.31012e-03
  Total integration points = 11317
  Integrated electron density error = -0.000001519538
  iter     4 energy =  -38.9097051467 delta = 1.59972e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000441047
  iter     5 energy =  -38.9098036177 delta = 4.68447e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000445561
  iter     6 energy =  -38.9098242837 delta = 1.91835e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000002405
  iter     7 energy =  -38.9098275940 delta = 7.00573e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000002214
  iter     8 energy =  -38.9098285013 delta = 3.38817e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000002236
  iter     9 energy =  -38.9098286730 delta = 1.49439e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000002301
  iter    10 energy =  -38.9098287023 delta = 6.40556e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000002330
  iter    11 energy =  -38.9098288455 delta = 2.97790e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000002344
  iter    12 energy =  -38.9098288460 delta = 1.21814e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000002345
  iter    13 energy =  -38.9098288461 delta = 4.25044e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000002345
  iter    14 energy =  -38.9098288461 delta = 1.75606e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000002345
  iter    15 energy =  -38.9098288461 delta = 7.10942e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000002345
  iter    16 energy =  -38.9098288461 delta = 2.15283e-08

  exact = 2.000000
        = 2.003481

  total scf energy =  -38.9098288461

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000002362
  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0406948287
       2   H  -0.0000000000  -0.0236743818   0.0203474144
       3   H  -0.0000000000   0.0236743818   0.0203474143

  Value of the MolecularEnergy:  -38.9098288461


  Gradient of the MolecularEnergy:
      1    0.0249879386
      2   -0.0595379281

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 8.233054e-09 (1.000000e-08) (computed)
      gradient_accuracy = 8.233054e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.151557  3.285579  2.862019  0.003959
        2    H    0.075778  0.923308  0.000914
        3    H    0.075778  0.923308  0.000914

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Standard Density Functional: HFB
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         36.89 54.09
  NAO:                         0.03  0.03
  calc:                       36.56 53.71
    compute gradient:         11.80 15.09
      nuc rep:                 0.00  0.00
      one electron gradient:   0.02  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  11.77 15.05
        grad:                 11.77 15.05
          integrate:          11.30 14.56
          two-body:            0.19  0.21
    vector:                   24.76 38.61
      density:                 0.00  0.01
      evals:                   0.01  0.03
      extrap:                  0.07  0.05
      fock:                   24.37 38.22
        integrate:            23.65 37.46
        start thread:          0.17  0.18
        stop thread:           0.00  0.03
  input:                       0.30  0.35
    vector:                    0.10  0.11
      density:                 0.02  0.01
      evals:                   0.00  0.01
      extrap:                  0.01  0.02
      fock:                    0.07  0.06
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sun Apr  7 06:18:55 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2uhfb6311gssc2v.qci0000644001335200001440000000150010250460757023402 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
uhfb
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2uhfbsto3gc2v.in0000644001335200001440000000307310250460757023173 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "HFB"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2uhfbsto3gc2v.out0000644001335200001440000002203310250460757023371 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:18:55 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      exact = 2.000000
            = 2.004930

      total scf energy =  -38.4210326652

  Using symmetric orthogonalization.
  n(SO):             4     0     1     2
  Maximum orthogonalization residual = 1.94235
  Minimum orthogonalization residual = 0.275215
  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = uscf_ch2uhfbsto3gc2v
    restart_file  = uscf_ch2uhfbsto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000112699391
  iter     1 energy =  -38.3919632561 delta = 5.73855e-01
  Total integration points = 11317
  Integrated electron density error = -0.000001660986
  iter     2 energy =  -38.3926547078 delta = 3.87511e-03
  Total integration points = 11317
  Integrated electron density error = -0.000001664018
  iter     3 energy =  -38.3927177605 delta = 1.51932e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000891666
  iter     4 energy =  -38.3927383481 delta = 8.96568e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000888049
  iter     5 energy =  -38.3927404730 delta = 3.12927e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000888003
  iter     6 energy =  -38.3927407319 delta = 1.09924e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000056595
  iter     7 energy =  -38.3927408877 delta = 3.78037e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056496
  iter     8 energy =  -38.3927408894 delta = 1.08759e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056482
  iter     9 energy =  -38.3927408896 delta = 2.88761e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056480
  iter    10 energy =  -38.3927408896 delta = 8.08342e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056479
  iter    11 energy =  -38.3927408896 delta = 2.84318e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056479
  iter    12 energy =  -38.3927408896 delta = 1.10206e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056479
  iter    13 energy =  -38.3927408896 delta = 3.86697e-08
  Total integration points = 46071
  Integrated electron density error = -0.000000056479
  iter    14 energy =  -38.3927408896 delta = 1.29593e-08

  exact = 2.000000
        = 2.002507

  total scf energy =  -38.3927408896

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = -0.000000056596
  Total Gradient:
       1   C  -0.0000000000  -0.0000000000  -0.0317707583
       2   H   0.0000000000  -0.0328643570   0.0158853791
       3   H   0.0000000000   0.0328643570   0.0158853791

  Value of the MolecularEnergy:  -38.3927408896


  Gradient of the MolecularEnergy:
      1    0.0151871326
      2   -0.0707382031

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.001060e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.001060e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    C    0.082746  3.233578  2.683676
        2    H   -0.041373  1.041373
        3    H   -0.041373  1.041373

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Standard Density Functional: HFB
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         5.27 6.95
  NAO:                        0.01 0.01
  calc:                       5.02 6.70
    compute gradient:         1.35 1.65
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  1.34 1.64
        grad:                 1.34 1.64
          integrate:          1.15 1.46
          two-body:           0.03 0.03
    vector:                   3.67 5.05
      density:                0.00 0.01
      evals:                  0.01 0.01
      extrap:                 0.02 0.03
      fock:                   3.45 4.83
        integrate:            3.31 4.68
        start thread:         0.02 0.01
        stop thread:          0.00 0.00
  input:                      0.24 0.25
    vector:                   0.09 0.10
      density:                0.00 0.01
      evals:                  0.01 0.01
      extrap:                 0.01 0.02
      fock:                   0.06 0.06
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:19:02 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2uhfbsto3gc2v.qci0000644001335200001440000000147610250460757023346 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
uhfb
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2uhfg966311gssc2v.in0000644001335200001440000000307710250460757023433 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "HFG96"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2uhfg966311gssc2v.out0000644001335200001440000002353410250460757023634 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:19:02 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      exact = 2.000000
            = 2.004930

      total scf energy =  -38.4210326652

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 4.99687

      Projecting the guess density.

        The number of electrons in the guess density = 3
        The number of electrons in the projected density = 2.99893

  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = uscf_ch2uhfg966311gssc2v
    restart_file  = uscf_ch2uhfg966311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000032523730
  iter     1 energy =  -38.8287786608 delta = 7.15245e-02
  Total integration points = 4049
  Integrated electron density error = -0.000032056038
  iter     2 energy =  -38.9059558755 delta = 1.85566e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001153903
  iter     3 energy =  -38.9104085398 delta = 4.50982e-03
  Total integration points = 11317
  Integrated electron density error = -0.000001326541
  iter     4 energy =  -38.9110319978 delta = 1.61682e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000429893
  iter     5 energy =  -38.9111473685 delta = 5.26342e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000434203
  iter     6 energy =  -38.9111694962 delta = 2.10658e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000001509
  iter     7 energy =  -38.9111719607 delta = 7.19064e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000001336
  iter     8 energy =  -38.9111729162 delta = 3.63668e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000001376
  iter     9 energy =  -38.9111731119 delta = 1.59786e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000001426
  iter    10 energy =  -38.9111731482 delta = 6.91777e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000001458
  iter    11 energy =  -38.9111732311 delta = 3.26121e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000001473
  iter    12 energy =  -38.9111732322 delta = 1.31197e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000001478
  iter    13 energy =  -38.9111732325 delta = 5.85443e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001475
  iter    14 energy =  -38.9111732325 delta = 2.62007e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001475
  iter    15 energy =  -38.9111732325 delta = 1.03440e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001475
  iter    16 energy =  -38.9111732325 delta = 3.81873e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000001475
  iter    17 energy =  -38.9111732325 delta = 1.20061e-08

  exact = 2.000000
        = 2.003596

  total scf energy =  -38.9111732325

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000001564
  Total Gradient:
       1   C   0.0000000001   0.0000000001  -0.0409751361
       2   H  -0.0000000000  -0.0231852876   0.0204875685
       3   H  -0.0000000001   0.0231852875   0.0204875676

  Value of the MolecularEnergy:  -38.9111732325


  Gradient of the MolecularEnergy:
      1    0.0253560078
      2   -0.0588480642

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.711841e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.711841e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.149910  3.280043  2.865991  0.003876
        2    H    0.074955  0.924159  0.000886
        3    H    0.074955  0.924159  0.000886

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Standard Density Functional: HFG96
      Sum of Functionals:
        +1.0000000000000000
          Object of type G96XFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         39.26 56.44
  NAO:                         0.04  0.03
  calc:                       38.93 56.11
    compute gradient:         11.81 14.58
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  11.77 14.54
        grad:                 11.77 14.54
          integrate:          11.30 14.04
          two-body:            0.19  0.22
    vector:                   27.12 41.53
      density:                 0.01  0.01
      evals:                   0.06  0.03
      extrap:                  0.02  0.05
      fock:                   26.74 41.13
        integrate:            25.94 40.33
        start thread:          0.16  0.19
        stop thread:           0.00  0.02
  input:                       0.29  0.29
    vector:                    0.09  0.10
      density:                 0.00  0.01
      evals:                   0.02  0.01
      extrap:                  0.03  0.02
      fock:                    0.04  0.06
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sun Apr  7 06:19:59 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2uhfg966311gssc2v.qci0000644001335200001440000000150210250460757023570 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
uhfg96
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2uhfg96sto3gc2v.in0000644001335200001440000000307510250460757023361 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "HFG96"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2uhfg96sto3gc2v.out0000644001335200001440000002150310250460757023556 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:19:59 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      exact = 2.000000
            = 2.004930

      total scf energy =  -38.4210326652

  Using symmetric orthogonalization.
  n(SO):             4     0     1     2
  Maximum orthogonalization residual = 1.94235
  Minimum orthogonalization residual = 0.275215
  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = uscf_ch2uhfg96sto3gc2v
    restart_file  = uscf_ch2uhfg96sto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000112699391
  iter     1 energy =  -38.3970446177 delta = 5.73855e-01
  Total integration points = 11317
  Integrated electron density error = -0.000001658236
  iter     2 energy =  -38.3975760673 delta = 3.34152e-03
  Total integration points = 11317
  Integrated electron density error = -0.000001660132
  iter     3 energy =  -38.3976178409 delta = 1.20463e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000887478
  iter     4 energy =  -38.3976321325 delta = 7.18420e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000884617
  iter     5 energy =  -38.3976337948 delta = 2.78552e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000056512
  iter     6 energy =  -38.3976337099 delta = 9.60338e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056491
  iter     7 energy =  -38.3976337245 delta = 3.06517e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056437
  iter     8 energy =  -38.3976337261 delta = 7.89009e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056428
  iter     9 energy =  -38.3976337263 delta = 2.18574e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056427
  iter    10 energy =  -38.3976337263 delta = 7.38986e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056426
  iter    11 energy =  -38.3976337263 delta = 2.46401e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056426
  iter    12 energy =  -38.3976337263 delta = 7.46458e-08
  Total integration points = 46071
  Integrated electron density error = -0.000000056426
  iter    13 energy =  -38.3976337263 delta = 2.26299e-08

  exact = 2.000000
        = 2.002642

  total scf energy =  -38.3976337263

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = -0.000000056540
  Total Gradient:
       1   C  -0.0000000010  -0.0000000002  -0.0318682459
       2   H   0.0000000006  -0.0324635551   0.0159341230
       3   H   0.0000000004   0.0324635553   0.0159341229

  Value of the MolecularEnergy:  -38.3976337263


  Gradient of the MolecularEnergy:
      1    0.0153844598
      2   -0.0701091689

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 7.987860e-09 (1.000000e-08) (computed)
      gradient_accuracy = 7.987860e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    C    0.083126  3.228450  2.688424
        2    H   -0.041563  1.041563
        3    H   -0.041563  1.041563

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Standard Density Functional: HFG96
      Sum of Functionals:
        +1.0000000000000000
          Object of type G96XFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         5.31 6.70
  NAO:                        0.01 0.01
  calc:                       5.07 6.44
    compute gradient:         1.34 1.65
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  1.33 1.64
        grad:                 1.33 1.64
          integrate:          1.15 1.46
          two-body:           0.02 0.03
    vector:                   3.73 4.78
      density:                0.01 0.01
      evals:                  0.01 0.01
      extrap:                 0.00 0.02
      fock:                   3.54 4.57
        integrate:            3.40 4.44
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.23 0.25
    vector:                   0.09 0.10
      density:                0.00 0.01
      evals:                  0.01 0.01
      extrap:                 0.03 0.02
      fock:                   0.04 0.06
        start thread:         0.01 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:20:06 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2uhfg96sto3gc2v.qci0000644001335200001440000000150010250460757023516 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
uhfg96
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2uhfk6311gssc2v.in0000644001335200001440000000307510250460757023256 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "HFK"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2uhfk6311gssc2v.out0000644001335200001440000002406710250460757023463 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:20:06 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      exact = 2.000000
            = 2.004930

      total scf energy =  -38.4210326652

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 4.99687

      Projecting the guess density.

        The number of electrons in the guess density = 3
        The number of electrons in the projected density = 2.99893

  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = uscf_ch2uhfk6311gssc2v
    restart_file  = uscf_ch2uhfk6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000032523730
  iter     1 energy =  -38.8416449102 delta = 7.15245e-02
  Total integration points = 4049
  Integrated electron density error = -0.000038854953
  iter     2 energy =  -38.9052377135 delta = 1.28891e-02
  Total integration points = 11317
  Integrated electron density error = -0.000000565261
  iter     3 energy =  -38.9137984705 delta = 4.68809e-03
  Total integration points = 11317
  Integrated electron density error = -0.000000824519
  iter     4 energy =  -38.9158161956 delta = 2.37386e-03
  Total integration points = 11317
  Integrated electron density error = -0.000000923874
  iter     5 energy =  -38.9162523520 delta = 1.14588e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000422139
  iter     6 energy =  -38.9163146659 delta = 4.22393e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000423900
  iter     7 energy =  -38.9163259670 delta = 1.67816e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000000277
  iter     8 energy =  -38.9163280103 delta = 5.12865e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000000198
  iter     9 energy =  -38.9163284951 delta = 1.68281e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000000216
  iter    10 energy =  -38.9163286745 delta = 1.01725e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000000235
  iter    11 energy =  -38.9163286825 delta = 7.45963e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000000279
  iter    12 energy =  -38.9163286853 delta = 1.76114e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000000291
  iter    13 energy =  -38.9163286853 delta = 5.04698e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000000289
  iter    14 energy =  -38.9163286853 delta = 2.70289e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000000291
  iter    15 energy =  -38.9163286861 delta = 5.52618e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000000291
  iter    16 energy =  -38.9163286863 delta = 4.21174e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000000290
  iter    17 energy =  -38.9163286863 delta = 2.15410e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000000289
  iter    18 energy =  -38.9163286863 delta = 9.00776e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000000290
  iter    19 energy =  -38.9163286863 delta = 2.47094e-08

  exact = 2.000000
        = 2.005842

  total scf energy =  -38.9163286863

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000000395
  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0697591562
       2   H  -0.0000000000  -0.0108178568   0.0348795781
       3   H  -0.0000000000   0.0108178568   0.0348795781

  Value of the MolecularEnergy:  -38.9163286863


  Gradient of the MolecularEnergy:
      1    0.0517776062
      2   -0.0518576476

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 8.741260e-09 (1.000000e-08) (computed)
      gradient_accuracy = 8.741260e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.134290  3.265034  2.862939  0.006316
        2    H    0.067145  0.931594  0.001261
        3    H    0.067145  0.931594  0.001261

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Standard Density Functional: HFK
      Sum of Functionals:
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         13.89 14.97
  NAO:                         0.03  0.03
  calc:                       13.55 14.64
    compute gradient:          2.50  2.82
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:   2.46  2.78
        grad:                  2.46  2.78
          integrate:           1.97  2.28
          two-body:            0.20  0.22
    vector:                   11.05 11.82
      density:                 0.02  0.01
      evals:                   0.04  0.04
      extrap:                  0.07  0.06
      fock:                   10.63 11.40
        integrate:             9.79 10.52
        start thread:          0.21  0.21
        stop thread:           0.00  0.01
  input:                       0.31  0.30
    vector:                    0.11  0.11
      density:                 0.01  0.01
      evals:                   0.02  0.01
      extrap:                  0.03  0.02
      fock:                    0.04  0.06
        start thread:          0.01  0.00
        stop thread:           0.00  0.00

  End Time: Sun Apr  7 06:20:21 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2uhfk6311gssc2v.qci0000644001335200001440000000150010250460757023413 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
uhfk
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2uhfksto3gc2v.in0000644001335200001440000000307310250460757023204 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "HFK"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2uhfksto3gc2v.out0000644001335200001440000001671610250460757023415 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:20:21 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      exact = 2.000000
            = 2.004930

      total scf energy =  -38.4210326652

  Using symmetric orthogonalization.
  n(SO):             4     0     1     2
  Maximum orthogonalization residual = 1.94235
  Minimum orthogonalization residual = 0.275215
  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = uscf_ch2uhfksto3gc2v
    restart_file  = uscf_ch2uhfksto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000112699391
  iter     1 energy =  -38.4210326652 delta = 5.73855e-01
  Total integration points = 46071
  Integrated electron density error = -0.000000056311
  iter     2 energy =  -38.4210326652 delta = 4.69598e-08
  Total integration points = 46071
  Integrated electron density error = -0.000000056311
  iter     3 energy =  -38.4210326652 delta = 4.46676e-08
  Total integration points = 46071
  Integrated electron density error = -0.000000056311
  iter     4 energy =  -38.4210326652 delta = 2.28829e-08

  exact = 2.000000
        = 2.004931

  total scf energy =  -38.4210326652

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = -0.000000056429
  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0731419519
       2   H  -0.0000000000  -0.0136231412   0.0365709759
       3   H  -0.0000000000   0.0136231412   0.0365709759

  Value of the MolecularEnergy:  -38.4210326652


  Gradient of the MolecularEnergy:
      1    0.0536031654
      2   -0.0582190625

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 9.376119e-09 (1.000000e-08) (computed)
      gradient_accuracy = 9.376119e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    C    0.085546  3.211291  2.703163
        2    H   -0.042773  1.042773
        3    H   -0.042773  1.042773

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Standard Density Functional: HFK
      Sum of Functionals:
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         1.86 2.08
  NAO:                        0.01 0.01
  calc:                       1.62 1.82
    compute gradient:         0.76 0.88
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.75 0.87
        grad:                 0.75 0.87
          integrate:          0.56 0.69
          two-body:           0.03 0.03
    vector:                   0.86 0.94
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.65 0.76
        integrate:            0.61 0.71
        start thread:         0.01 0.00
        stop thread:          0.00 0.00
  input:                      0.23 0.25
    vector:                   0.09 0.10
      density:                0.00 0.01
      evals:                  0.02 0.01
      extrap:                 0.01 0.02
      fock:                   0.06 0.06
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:20:23 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2uhfksto3gc2v.qci0000644001335200001440000000147610250460757023357 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
uhfk
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2uhfs6311gssc2v.in0000644001335200001440000000307510250460757023266 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2uhfs6311gssc2v.out0000644001335200001440000002353110250460757023466 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:20:23 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      exact = 2.000000
            = 2.004930

      total scf energy =  -38.4210326652

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 4.99687

      Projecting the guess density.

        The number of electrons in the guess density = 3
        The number of electrons in the projected density = 2.99893

  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = uscf_ch2uhfs6311gssc2v
    restart_file  = uscf_ch2uhfs6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000032523730
  iter     1 energy =  -38.1812453980 delta = 7.15245e-02
  Total integration points = 4049
  Integrated electron density error = -0.000035513272
  iter     2 energy =  -38.2744875457 delta = 2.08598e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001152952
  iter     3 energy =  -38.2788262570 delta = 4.47670e-03
  Total integration points = 11317
  Integrated electron density error = -0.000001321100
  iter     4 energy =  -38.2793844894 delta = 1.49014e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000373831
  iter     5 energy =  -38.2794785815 delta = 4.86247e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000378692
  iter     6 energy =  -38.2794928581 delta = 1.54636e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000001544
  iter     7 energy =  -38.2794961047 delta = 6.76114e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000001422
  iter     8 energy =  -38.2794966345 delta = 2.86052e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000001581
  iter     9 energy =  -38.2794967099 delta = 1.19590e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000001623
  iter    10 energy =  -38.2794967195 delta = 4.61355e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000001645
  iter    11 energy =  -38.2794968552 delta = 1.68189e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000001648
  iter    12 energy =  -38.2794968553 delta = 5.83008e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001648
  iter    13 energy =  -38.2794968554 delta = 2.58176e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001648
  iter    14 energy =  -38.2794968554 delta = 1.04548e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001648
  iter    15 energy =  -38.2794968554 delta = 8.49756e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000001648
  iter    16 energy =  -38.2794968554 delta = 7.20677e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000001648
  iter    17 energy =  -38.2794968554 delta = 1.73311e-08

  exact = 2.000000
        = 2.002708

  total scf energy =  -38.2794968554

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000001649
  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0318575385
       2   H   0.0000000000  -0.0273797025   0.0159287692
       3   H  -0.0000000000   0.0273797025   0.0159287692

  Value of the MolecularEnergy:  -38.2794968554


  Gradient of the MolecularEnergy:
      1    0.0169035243
      2   -0.0615294045

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.453443e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.453443e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.203883  3.295215  2.904850  0.003818
        2    H    0.101942  0.897115  0.000944
        3    H    0.101942  0.897115  0.000944

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         12.84 14.25
  NAO:                         0.03  0.03
  calc:                       12.51 13.92
    compute gradient:          2.49  2.93
      nuc rep:                 0.00  0.00
      one electron gradient:   0.02  0.03
      overlap gradient:        0.02  0.01
      two electron gradient:   2.45  2.89
        grad:                  2.45  2.89
          integrate:           1.96  2.39
          two-body:            0.19  0.22
    vector:                   10.02 10.99
      density:                 0.02  0.01
      evals:                   0.02  0.03
      extrap:                  0.05  0.05
      fock:                    9.60 10.59
        integrate:             8.83  9.80
        start thread:          0.19  0.19
        stop thread:           0.00  0.01
  input:                       0.30  0.29
    vector:                    0.11  0.11
      density:                 0.01  0.01
      evals:                   0.02  0.01
      extrap:                  0.01  0.02
      fock:                    0.07  0.06
        start thread:          0.01  0.00
        stop thread:           0.00  0.00

  End Time: Sun Apr  7 06:20:37 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2uhfs6311gssc2v.qci0000644001335200001440000000150010250460757023423 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
uhfs
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2uhfssto3gc2v.in0000644001335200001440000000307310250460757023214 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2uhfssto3gc2v.out0000644001335200001440000002261310250460757023416 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:20:37 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      exact = 2.000000
            = 2.004930

      total scf energy =  -38.4210326652

  Using symmetric orthogonalization.
  n(SO):             4     0     1     2
  Maximum orthogonalization residual = 1.94235
  Minimum orthogonalization residual = 0.275215
  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = uscf_ch2uhfssto3gc2v
    restart_file  = uscf_ch2uhfssto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000112699391
  iter     1 energy =  -37.7555167404 delta = 5.73855e-01
  Total integration points = 4049
  Integrated electron density error = -0.000112966725
  iter     2 energy =  -37.7571794543 delta = 1.22316e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001652350
  iter     3 energy =  -37.7573054633 delta = 4.09456e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000890003
  iter     4 energy =  -37.7573201954 delta = 8.72388e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000886401
  iter     5 energy =  -37.7573227483 delta = 3.04313e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000886358
  iter     6 energy =  -37.7573230295 delta = 1.09384e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000056420
  iter     7 energy =  -37.7573234590 delta = 3.51731e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056330
  iter     8 energy =  -37.7573234607 delta = 9.44846e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056318
  iter     9 energy =  -37.7573234608 delta = 2.76094e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056316
  iter    10 energy =  -37.7573234609 delta = 9.40685e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056315
  iter    11 energy =  -37.7573239340 delta = 3.22793e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056315
  iter    12 energy =  -37.7573239317 delta = 1.07406e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056315
  iter    13 energy =  -37.7573239317 delta = 3.50750e-08
  Total integration points = 46071
  Integrated electron density error = -0.000000056316
  iter    14 energy =  -37.7573239317 delta = 6.19688e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056315
  iter    15 energy =  -37.7573239317 delta = 1.50494e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056315
  iter    16 energy =  -37.7573239317 delta = 4.93496e-08
  Total integration points = 46071
  Integrated electron density error = -0.000000056315
  iter    17 energy =  -37.7573239317 delta = 1.62556e-08

  exact = 2.000000
        = 2.002356

  total scf energy =  -37.7573239317

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = -0.000000056435
  Total Gradient:
       1   C  -0.0000000000  -0.0000000000  -0.0366290378
       2   H   0.0000000000  -0.0299403224   0.0183145189
       3   H   0.0000000000   0.0299403224   0.0183145189

  Value of the MolecularEnergy:  -37.7573239317


  Gradient of the MolecularEnergy:
      1    0.0198980443
      2   -0.0681472752

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.544403e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.544403e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    C    0.037717  3.238355  2.723928
        2    H   -0.018859  1.018859
        3    H   -0.018859  1.018859

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         4.01 4.47
  NAO:                        0.00 0.01
  calc:                       3.77 4.22
    compute gradient:         0.75 0.89
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.74 0.89
        grad:                 0.74 0.88
          integrate:          0.56 0.70
          two-body:           0.02 0.03
    vector:                   3.02 3.32
      density:                0.02 0.01
      evals:                  0.01 0.02
      extrap:                 0.02 0.03
      fock:                   2.80 3.09
        integrate:            2.59 2.92
        start thread:         0.01 0.00
        stop thread:          0.00 0.00
  input:                      0.23 0.25
    vector:                   0.09 0.10
      density:                0.00 0.01
      evals:                  0.03 0.01
      extrap:                 0.00 0.02
      fock:                   0.04 0.06
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:20:42 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2uhfssto3gc2v.qci0000644001335200001440000000147610250460757023367 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
uhfs
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2uhfsto3gc2v.in0000644001335200001440000000301410250460757023024 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2uhfsto3gc2v.out0000644001335200001440000001452710250460757023240 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:20:42 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      exact = 2.000000
            = 2.004930

      total scf energy =  -38.4210326652

  Using symmetric orthogonalization.
  n(SO):             4     0     1     2
  Maximum orthogonalization residual = 1.94235
  Minimum orthogonalization residual = 0.275215
  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = uscf_ch2uhfsto3gc2v
    restart_file  = uscf_ch2uhfsto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    6.0605491858

  iter     1 energy =  -38.4210326652 delta = 5.73855e-01
  iter     2 energy =  -38.4210326652 delta = 4.69598e-08
  iter     3 energy =  -38.4210326652 delta = 4.46676e-08
  iter     4 energy =  -38.4210326652 delta = 2.28829e-08

  exact = 2.000000
        = 2.004931

  total scf energy =  -38.4210326652

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0731419519
       2   H  -0.0000000000  -0.0136231412   0.0365709759
       3   H  -0.0000000000   0.0136231412   0.0365709759

  Value of the MolecularEnergy:  -38.4210326652


  Gradient of the MolecularEnergy:
      1    0.0536031654
      2   -0.0582190625

  Function Parameters:
    value_accuracy    = 9.376119e-09 (1.000000e-08) (computed)
    gradient_accuracy = 9.376119e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: CH2
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8570000000     0.5960000000]
         3     H [   -0.0000000000    -0.8570000000     0.5960000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10402    1    2         C-H
      STRE       s2     1.10402    1    3         C-H
    Bends:
      BEND       b1   101.83746    2    1    3      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 7
    nshell = 4
    nprim  = 12
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    C    0.085546  3.211291  2.703163
      2    H   -0.042773  1.042773
      3    H   -0.042773  1.042773

  SCF Parameters:
    maxiter = 100
    density_reset_frequency = 10
    level_shift = 0.250000

  UnrestrictedSCF Parameters:
    charge = 0.0000000000
    nalpha = 5
    nbeta = 3
    alpha = [ 3 0 1 1 ]
    beta  = [ 2 0 0 1 ]

                               CPU Wall
mpqc:                         0.31 0.34
  NAO:                        0.01 0.01
  calc:                       0.07 0.09
    compute gradient:         0.03 0.04
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.02 0.03
    vector:                   0.04 0.05
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.02 0.02
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.23 0.25
    vector:                   0.09 0.11
      density:                0.00 0.01
      evals:                  0.00 0.01
      extrap:                 0.02 0.02
      fock:                   0.06 0.06
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:20:42 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2uhfsto3gc2v.qci0000644001335200001440000000147510250460757023203 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
uhf
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2ukmlyp6311gssc2v.in0000644001335200001440000000307710406111423023626 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "KMLYP"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2ukmlyp6311gssc2v.out0000644001335200001440000002652510406111425024034 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.1-beta

  Machine:    x86_64-unknown-linux-gnu
  User:       mlleinin@pulsar
  Start Time: Tue Feb 21 01:16:51 2006

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/6-311gSS.kv.
      Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      Beginning iterations.  Basis is STO-3G.
                       565 integrals
      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
                       565 integrals
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
                       565 integrals
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
                       565 integrals
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
                       565 integrals
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
                       565 integrals
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
                       565 integrals
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
                       565 integrals
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
                       565 integrals
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
                       565 integrals
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
                       565 integrals
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      exact = 2.000000
            = 2.004930

      total scf energy =  -38.4210326652

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(basis):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 4.99687

      Projecting the guess density.

        The number of electrons in the guess density = 3
        The number of electrons in the projected density = 2.99893

  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = ./uscf_ch2ukmlyp6311gssc2v
    restart_file  = ./uscf_ch2ukmlyp6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    6.0605491858

  Beginning iterations.  Basis is 6-311G**.
                 76162 integrals
  Total integration points = 4009
  Integrated electron density error = -0.000033937540
  iter     1 energy =  -38.9826739921 delta = 7.15245e-02
                 76156 integrals
  Total integration points = 4009
  Integrated electron density error = -0.000038074819
  iter     2 energy =  -39.0542020363 delta = 1.50617e-02
                 76049 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000000742763
  iter     3 energy =  -39.0618733054 delta = 4.66881e-03
                 76062 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000000962933
  iter     4 energy =  -39.0633384465 delta = 1.97539e-03
                 76069 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000001131053
  iter     5 energy =  -39.0636154607 delta = 8.08895e-04
                 76055 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000001135975
  iter     6 energy =  -39.0636605763 delta = 2.96431e-04
                 76130 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000001140782
  iter     7 energy =  -39.0636702695 delta = 1.27734e-04
                 76117 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000112
  iter     8 energy =  -39.0636723814 delta = 4.11643e-05
                 76157 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000192
  iter     9 energy =  -39.0636726046 delta = 1.44101e-05
                 76152 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000150
  iter    10 energy =  -39.0636726392 delta = 5.14884e-06
                 76172 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000126
  iter    11 energy =  -39.0636725474 delta = 2.30942e-06
                 76121 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000112
  iter    12 energy =  -39.0636725479 delta = 6.53168e-07
                 76154 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000113
  iter    13 energy =  -39.0636725479 delta = 1.41954e-07
                 76162 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000113
  iter    14 energy =  -39.0636725479 delta = 7.18984e-08
                 76169 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000113
  iter    15 energy =  -39.0636725479 delta = 1.32738e-07
                 76170 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000113
  iter    16 energy =  -39.0636725479 delta = 8.76202e-08
                 76144 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000113
  iter    17 energy =  -39.0636725479 delta = 6.98295e-08
                 76144 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000113
  iter    18 energy =  -39.0636725479 delta = 3.81331e-08
                 76105 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000113
  iter    19 energy =  -39.0636725479 delta = 1.71963e-08

  exact = 2.000000
        = 2.002393

  total scf energy =  -39.0636725479

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000000000045
  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.0667981996
       2   H  -0.0000000000  -0.0115696019   0.0333990998
       3   H  -0.0000000000   0.0115696019   0.0333990998

  Value of the MolecularEnergy:  -39.0636725479


  Gradient of the MolecularEnergy:
      1    0.0492160491
      2   -0.0516988975

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.806767e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.806767e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    Electronic basis:
      GaussianBasisSet:
        nbasis = 30
        nshell = 13
        nprim  = 24
        name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.189860  3.312356  2.872417  0.005087
        2    H    0.094930  0.903917  0.001153
        3    H    0.094930  0.903917  0.001153

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Standard Density Functional: KMLYP
      Sum of Functionals:
        +0.5570000000000001 Hartree-Fock Exchange
        +0.4430000000000000
          Object of type SlaterXFunctional
        +0.5520000000000000
          Object of type VWN1LCFunctional
        +0.4480000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         21.52 23.87
  NAO:                         0.01  0.01
  calc:                       21.42 23.78
    compute gradient:          6.71  8.24
      nuc rep:                 0.00  0.00
      one electron gradient:   0.01  0.01
      overlap gradient:        0.00  0.00
      two electron gradient:   6.70  8.23
        grad:                  6.70  8.23
          integrate:           6.56  8.09
          two-body:            0.08  0.08
    vector:                   14.71 15.53
      density:                 0.00  0.00
      evals:                   0.01  0.01
      extrap:                  0.02  0.02
      fock:                   14.60 15.42
        integrate:            14.30 15.10
        start thread:          0.14  0.14
        stop thread:           0.00  0.00
  input:                       0.08  0.08
    vector:                    0.02  0.02
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.01  0.00
      fock:                    0.01  0.01
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Tue Feb 21 01:17:15 2006

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2ukmlyp6311gssc2v.qci0000644001335200001440000000150210406111425023765 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
ub3lyp
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2ukmlypsto3gc2v.in0000644001335200001440000000307510406111425023556 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "KMLYP"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2ukmlypsto3gc2v.out0000644001335200001440000002351110406111425023754 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.1-beta

  Machine:    x86_64-unknown-linux-gnu
  User:       mlleinin@pulsar
  Start Time: Tue Feb 21 01:17:41 2006

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.
      Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      Beginning iterations.  Basis is STO-3G.
                       565 integrals
      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
                       565 integrals
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
                       565 integrals
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
                       565 integrals
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
                       565 integrals
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
                       565 integrals
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
                       565 integrals
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
                       565 integrals
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
                       565 integrals
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
                       565 integrals
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
                       565 integrals
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      exact = 2.000000
            = 2.004930

      total scf energy =  -38.4210326652

  Using symmetric orthogonalization.
  n(basis):             4     0     1     2
  Maximum orthogonalization residual = 1.94235
  Minimum orthogonalization residual = 0.275215
  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = ./uscf_ch2ukmlypsto3gc2v
    restart_file  = ./uscf_ch2ukmlypsto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    6.0605491858

  Beginning iterations.  Basis is STO-3G.
                   565 integrals
  Total integration points = 4009
  Integrated electron density error = -0.000113982722
  iter     1 energy =  -38.5596026793 delta = 5.73855e-01
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000001623612
  iter     2 energy =  -38.5610069831 delta = 9.83213e-03
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000001647923
  iter     3 energy =  -38.5612484221 delta = 2.08893e-03
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000001648998
  iter     4 energy =  -38.5613442097 delta = 1.59091e-03
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000001650324
  iter     5 energy =  -38.5613685783 delta = 1.07581e-03
                   565 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000001434181
  iter     6 energy =  -38.5613705053 delta = 2.36293e-04
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000056510
  iter     7 energy =  -38.5613710423 delta = 5.14543e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000056427
  iter     8 energy =  -38.5613710452 delta = 8.69977e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000056415
  iter     9 energy =  -38.5613710463 delta = 2.87213e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000056413
  iter    10 energy =  -38.5613710463 delta = 7.68360e-07
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000056412
  iter    11 energy =  -38.5613710463 delta = 1.92445e-07
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000056412
  iter    12 energy =  -38.5613710463 delta = 6.55542e-08
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000056412
  iter    13 energy =  -38.5613710463 delta = 1.99245e-08

  exact = 2.000000
        = 2.001665

  total scf energy =  -38.5613710463

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = -0.000000056530
  Total Gradient:
       1   C  -0.0000000000  -0.0000000000  -0.0662646325
       2   H   0.0000000000  -0.0160801955   0.0331323162
       3   H   0.0000000000   0.0160801955   0.0331323162

  Value of the MolecularEnergy:  -38.5613710463


  Gradient of the MolecularEnergy:
      1    0.0474398889
      2   -0.0590495364

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.694135e-09 (1.000000e-08) (computed)
      gradient_accuracy = 6.694135e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    Electronic basis:
      GaussianBasisSet:
        nbasis = 7
        nshell = 4
        nprim  = 12
        name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    C    0.035231  3.257880  2.706888
        2    H   -0.017616  1.017616
        3    H   -0.017616  1.017616

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Standard Density Functional: KMLYP
      Sum of Functionals:
        +0.5570000000000001 Hartree-Fock Exchange
        +0.4430000000000000
          Object of type SlaterXFunctional
        +0.5520000000000000
          Object of type VWN1LCFunctional
        +0.4480000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         3.48 3.49
  NAO:                        0.00 0.00
  calc:                       3.41 3.42
    compute gradient:         0.81 0.81
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.81 0.81
        grad:                 0.81 0.81
          integrate:          0.76 0.77
          two-body:           0.01 0.01
    vector:                   2.59 2.60
      density:                0.00 0.00
      evals:                  0.02 0.00
      extrap:                 0.00 0.01
      fock:                   2.53 2.55
        integrate:            2.50 2.52
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.07 0.07
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.02 0.01
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Tue Feb 21 01:17:44 2006

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2ukmlypsto3gc2v.qci0000644001335200001440000000150010406111425023713 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
ub3lyp
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2upbe6311gssc2v.in0000644001335200001440000000307510250460757023254 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "PBE"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2upbe6311gssc2v.out0000644001335200001440000002341010250460757023450 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:20:42 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      exact = 2.000000
            = 2.004930

      total scf energy =  -38.4210326652

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 4.99687

      Projecting the guess density.

        The number of electrons in the guess density = 3
        The number of electrons in the projected density = 2.99893

  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = uscf_ch2upbe6311gssc2v
    restart_file  = uscf_ch2upbe6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000032523730
  iter     1 energy =  -38.9993962613 delta = 7.15245e-02
  Total integration points = 4049
  Integrated electron density error = -0.000033410509
  iter     2 energy =  -39.0782442639 delta = 1.85356e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001193824
  iter     3 energy =  -39.0822520679 delta = 3.88443e-03
  Total integration points = 11317
  Integrated electron density error = -0.000001344747
  iter     4 energy =  -39.0827963494 delta = 1.39829e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000447487
  iter     5 energy =  -39.0828970862 delta = 4.38157e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000452247
  iter     6 energy =  -39.0829143531 delta = 1.71423e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000000930
  iter     7 energy =  -39.0829174324 delta = 6.40383e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000000807
  iter     8 energy =  -39.0829180376 delta = 3.02761e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000000839
  iter     9 energy =  -39.0829181267 delta = 1.09723e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000000900
  iter    10 energy =  -39.0829181401 delta = 4.29430e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000000920
  iter    11 energy =  -39.0829182300 delta = 1.89095e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000000933
  iter    12 energy =  -39.0829182302 delta = 7.52610e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000000932
  iter    13 energy =  -39.0829182303 delta = 2.94274e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000000932
  iter    14 energy =  -39.0829182303 delta = 1.27074e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000000932
  iter    15 energy =  -39.0829182303 delta = 4.52000e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000000932
  iter    16 energy =  -39.0829182303 delta = 1.92021e-08

  exact = 2.000000
        = 2.002053

  total scf energy =  -39.0829182303

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000000958
  Total Gradient:
       1   C   0.0000000002  -0.0000000038  -0.0496800202
       2   H   0.0000000027  -0.0190303094   0.0248400067
       3   H  -0.0000000029   0.0190303132   0.0248400135

  Value of the MolecularEnergy:  -39.0829182303


  Gradient of the MolecularEnergy:
      1    0.0334710815
      2   -0.0560343860

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 7.076681e-09 (1.000000e-08) (computed)
      gradient_accuracy = 7.076681e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.189603  3.319872  2.865650  0.004081
        2    H    0.094802  0.904156  0.001043
        3    H    0.094802  0.904156  0.001043

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Standard Density Functional: PBE
      Sum of Functionals:
        +1.0000000000000000
          Object of type PBEXFunctional
        +1.0000000000000000
          Object of type PBECFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         44.47 62.28
  NAO:                         0.03  0.03
  calc:                       44.14 61.94
    compute gradient:         12.25 15.60
      nuc rep:                 0.00  0.00
      one electron gradient:   0.02  0.03
      overlap gradient:        0.02  0.01
      two electron gradient:  12.21 15.56
        grad:                 12.21 15.56
          integrate:          11.74 15.07
          two-body:            0.19  0.21
    vector:                   31.89 46.34
      density:                 0.01  0.01
      evals:                   0.03  0.03
      extrap:                  0.04  0.05
      fock:                   31.51 45.94
        integrate:            30.81 45.18
        start thread:          0.17  0.19
        stop thread:           0.00  0.02
  input:                       0.29  0.30
    vector:                    0.10  0.10
      density:                 0.00  0.01
      evals:                   0.02  0.01
      extrap:                  0.01  0.02
      fock:                    0.06  0.06
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sun Apr  7 06:21:44 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2upbe6311gssc2v.qci0000644001335200001440000000150010250460757023411 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
upbe
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2upbesto3gc2v.in0000644001335200001440000000307310250460757023202 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "PBE"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2upbesto3gc2v.out0000644001335200001440000002211310250460757023377 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:21:44 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      exact = 2.000000
            = 2.004930

      total scf energy =  -38.4210326652

  Using symmetric orthogonalization.
  n(SO):             4     0     1     2
  Maximum orthogonalization residual = 1.94235
  Minimum orthogonalization residual = 0.275215
  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = uscf_ch2upbesto3gc2v
    restart_file  = uscf_ch2upbesto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000112699391
  iter     1 energy =  -38.5691680839 delta = 5.73855e-01
  Total integration points = 4049
  Integrated electron density error = -0.000112458615
  iter     2 energy =  -38.5711194597 delta = 1.21502e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001647269
  iter     3 energy =  -38.5715409795 delta = 4.46422e-03
  Total integration points = 11317
  Integrated electron density error = -0.000001651231
  iter     4 energy =  -38.5715922765 delta = 1.41010e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000905384
  iter     5 energy =  -38.5716082993 delta = 7.12829e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000902231
  iter     6 energy =  -38.5716097306 delta = 2.33198e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000056518
  iter     7 energy =  -38.5716102299 delta = 8.65451e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056544
  iter     8 energy =  -38.5716102446 delta = 2.83988e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056493
  iter     9 energy =  -38.5716102456 delta = 8.16691e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056484
  iter    10 energy =  -38.5716102457 delta = 2.37276e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056482
  iter    11 energy =  -38.5716102457 delta = 7.89912e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056481
  iter    12 energy =  -38.5716102457 delta = 2.55873e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056482
  iter    13 energy =  -38.5716102457 delta = 8.76362e-08
  Total integration points = 46071
  Integrated electron density error = -0.000000056482
  iter    14 energy =  -38.5716102457 delta = 2.99758e-08

  exact = 2.000000
        = 2.001289

  total scf energy =  -38.5716102457

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = -0.000000056582
  Total Gradient:
       1   C   0.0000000000   0.0000000004  -0.0424123923
       2   H  -0.0000000000  -0.0267181146   0.0212061966
       3   H   0.0000000000   0.0267181141   0.0212061957

  Value of the MolecularEnergy:  -38.5716102457


  Gradient of the MolecularEnergy:
      1    0.0254282712
      2   -0.0654991639

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 9.913647e-09 (1.000000e-08) (computed)
      gradient_accuracy = 9.913647e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    C    0.040487  3.266000  2.693514
        2    H   -0.020243  1.020243
        3    H   -0.020243  1.020243

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Standard Density Functional: PBE
      Sum of Functionals:
        +1.0000000000000000
          Object of type PBEXFunctional
        +1.0000000000000000
          Object of type PBECFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         11.78 14.13
  NAO:                         0.01  0.01
  calc:                       11.55 13.87
    compute gradient:          1.97  2.44
      nuc rep:                 0.00  0.00
      one electron gradient:   0.00  0.01
      overlap gradient:        0.01  0.00
      two electron gradient:   1.96  2.43
        grad:                  1.96  2.43
          integrate:           1.78  2.25
          two-body:            0.02  0.03
    vector:                    9.58 11.43
      density:                 0.00  0.01
      evals:                   0.00  0.01
      extrap:                  0.01  0.03
      fock:                    9.41 11.22
        integrate:             9.23 11.07
        start thread:          0.00  0.00
        stop thread:           0.00  0.00
  input:                       0.22  0.25
    vector:                    0.07  0.10
      density:                 0.00  0.01
      evals:                   0.00  0.01
      extrap:                  0.02  0.02
      fock:                    0.05  0.06
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sun Apr  7 06:21:59 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2upbesto3gc2v.qci0000644001335200001440000000147610250460757023355 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
upbe
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2upw916311gssc2v.in0000644001335200001440000000307610250460757023307 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "PW91"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2upw916311gssc2v.out0000644001335200001440000002363710250460757023515 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:21:59 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      exact = 2.000000
            = 2.004930

      total scf energy =  -38.4210326652

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 4.99687

      Projecting the guess density.

        The number of electrons in the guess density = 3
        The number of electrons in the projected density = 2.99893

  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = uscf_ch2upw916311gssc2v
    restart_file  = uscf_ch2upw916311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000032523730
  iter     1 energy =  -39.0366741711 delta = 7.15245e-02
  Total integration points = 4049
  Integrated electron density error = -0.000033049559
  iter     2 energy =  -39.1154755441 delta = 1.86232e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001221967
  iter     3 energy =  -39.1193731657 delta = 3.73502e-03
  Total integration points = 11317
  Integrated electron density error = -0.000001370990
  iter     4 energy =  -39.1199166958 delta = 1.40010e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000455282
  iter     5 energy =  -39.1200206944 delta = 4.43583e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000459497
  iter     6 energy =  -39.1200382785 delta = 1.74643e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000001053
  iter     7 energy =  -39.1200423664 delta = 6.48950e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000000918
  iter     8 energy =  -39.1200429818 delta = 2.93610e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000000956
  iter     9 energy =  -39.1200430767 delta = 1.12133e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000001016
  iter    10 energy =  -39.1200430909 delta = 4.24464e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000001037
  iter    11 energy =  -39.1200431902 delta = 1.87301e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000001050
  iter    12 energy =  -39.1200431905 delta = 7.34312e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001046
  iter    13 energy =  -39.1200431905 delta = 2.76189e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001047
  iter    14 energy =  -39.1200431905 delta = 1.49034e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001047
  iter    15 energy =  -39.1200431905 delta = 5.06593e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000001047
  iter    16 energy =  -39.1200431905 delta = 3.26699e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000001047
  iter    17 energy =  -39.1200431905 delta = 1.25897e-08

  exact = 2.000000
        = 2.002110

  total scf energy =  -39.1200431905

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000001088
  Total Gradient:
       1   C   0.0000000002  -0.0000000022  -0.0509931228
       2   H   0.0000000015  -0.0182329795   0.0254965595
       3   H  -0.0000000017   0.0182329817   0.0254965633

  Value of the MolecularEnergy:  -39.1200431905


  Gradient of the MolecularEnergy:
      1    0.0347464621
      2   -0.0553222687

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.300506e-09 (1.000000e-08) (computed)
      gradient_accuracy = 6.300506e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.187806  3.318703  2.865036  0.004067
        2    H    0.093903  0.905068  0.001029
        3    H    0.093903  0.905068  0.001029

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Standard Density Functional: PW91
      Sum of Functionals:
        +1.0000000000000000
          Object of type PW91XFunctional
        +1.0000000000000000
          Object of type PW91CFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         54.21 74.18
  NAO:                         0.03  0.03
  calc:                       53.88 73.85
    compute gradient:         12.81 16.43
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  12.77 16.39
        grad:                 12.77 16.39
          integrate:          12.30 15.89
          two-body:            0.19  0.22
    vector:                   41.07 57.42
      density:                 0.00  0.01
      evals:                   0.04  0.03
      extrap:                  0.03  0.05
      fock:                   40.67 57.02
        integrate:            39.91 56.22
        start thread:          0.16  0.20
        stop thread:           0.00  0.01
  input:                       0.29  0.29
    vector:                    0.10  0.10
      density:                 0.00  0.01
      evals:                   0.01  0.01
      extrap:                  0.01  0.02
      fock:                    0.07  0.06
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sun Apr  7 06:23:13 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2upw916311gssc2v.qci0000644001335200001440000000150110250460757023444 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
upw91
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2upw91sto3gc2v.in0000644001335200001440000000307410250460757023235 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "PW91"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2upw91sto3gc2v.out0000644001335200001440000002234310250460757023436 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:23:13 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      exact = 2.000000
            = 2.004930

      total scf energy =  -38.4210326652

  Using symmetric orthogonalization.
  n(SO):             4     0     1     2
  Maximum orthogonalization residual = 1.94235
  Minimum orthogonalization residual = 0.275215
  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = uscf_ch2upw91sto3gc2v
    restart_file  = uscf_ch2upw91sto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000112699391
  iter     1 energy =  -38.6053737739 delta = 5.73855e-01
  Total integration points = 4049
  Integrated electron density error = -0.000112444657
  iter     2 energy =  -38.6072557365 delta = 1.18996e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001647196
  iter     3 energy =  -38.6076710428 delta = 4.35234e-03
  Total integration points = 11317
  Integrated electron density error = -0.000001651063
  iter     4 energy =  -38.6077208961 delta = 1.36898e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000905047
  iter     5 energy =  -38.6077411168 delta = 6.95272e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000901871
  iter     6 energy =  -38.6077425693 delta = 2.33198e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000056523
  iter     7 energy =  -38.6077431709 delta = 8.54311e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056542
  iter     8 energy =  -38.6077431840 delta = 2.62588e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056496
  iter     9 energy =  -38.6077431852 delta = 8.47409e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056486
  iter    10 energy =  -38.6077431853 delta = 2.56431e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056484
  iter    11 energy =  -38.6077431853 delta = 9.55595e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056484
  iter    12 energy =  -38.6077431853 delta = 3.09873e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056484
  iter    13 energy =  -38.6077431853 delta = 1.07528e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056484
  iter    14 energy =  -38.6077431853 delta = 3.34746e-08
  Total integration points = 46071
  Integrated electron density error = -0.000000056484
  iter    15 energy =  -38.6077431853 delta = 1.06695e-08

  exact = 2.000000
        = 2.001321

  total scf energy =  -38.6077431853

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = -0.000000056585
  Total Gradient:
       1   C   0.0000000000   0.0000000003  -0.0428554618
       2   H  -0.0000000000  -0.0264537183   0.0214277312
       3   H  -0.0000000000   0.0264537181   0.0214277306

  Value of the MolecularEnergy:  -38.6077431853


  Gradient of the MolecularEnergy:
      1    0.0258572181
      2   -0.0652667070

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 3.810239e-09 (1.000000e-08) (computed)
      gradient_accuracy = 3.810239e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    C    0.041372  3.265242  2.693385
        2    H   -0.020686  1.020686
        3    H   -0.020686  1.020686

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Standard Density Functional: PW91
      Sum of Functionals:
        +1.0000000000000000
          Object of type PW91XFunctional
        +1.0000000000000000
          Object of type PW91CFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         18.56 22.26
  NAO:                         0.01  0.01
  calc:                       18.29 22.00
    compute gradient:          2.56  3.10
      nuc rep:                 0.00  0.00
      one electron gradient:   0.01  0.01
      overlap gradient:        0.00  0.00
      two electron gradient:   2.55  3.09
        grad:                  2.55  3.09
          integrate:           2.26  2.79
          two-body:            0.02  0.03
    vector:                   15.73 18.89
      density:                 0.00  0.01
      evals:                   0.01  0.01
      extrap:                  0.02  0.03
      fock:                   15.54 18.68
        integrate:            15.37 18.52
        start thread:          0.00  0.00
        stop thread:           0.00  0.00
  input:                       0.26  0.25
    vector:                    0.11  0.10
      density:                 0.00  0.01
      evals:                   0.01  0.01
      extrap:                  0.01  0.02
      fock:                    0.09  0.06
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sun Apr  7 06:23:35 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2upw91sto3gc2v.qci0000644001335200001440000000147710250460757023410 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
upw91
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2uspz816311gssc2v.in0000644001335200001440000000307710250460757023475 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "SPZ81"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2uspz816311gssc2v.out0000644001335200001440000002364510250460757023701 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:23:35 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      exact = 2.000000
            = 2.004930

      total scf energy =  -38.4210326652

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 4.99687

      Projecting the guess density.

        The number of electrons in the guess density = 3
        The number of electrons in the projected density = 2.99893

  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = uscf_ch2uspz816311gssc2v
    restart_file  = uscf_ch2uspz816311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000032523730
  iter     1 energy =  -38.6413503916 delta = 7.15245e-02
  Total integration points = 4049
  Integrated electron density error = -0.000034111686
  iter     2 energy =  -38.7310566362 delta = 1.96755e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001071450
  iter     3 energy =  -38.7354847404 delta = 4.15196e-03
  Total integration points = 11317
  Integrated electron density error = -0.000001223088
  iter     4 energy =  -38.7359857990 delta = 1.29624e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000423246
  iter     5 energy =  -38.7360723758 delta = 4.63700e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000427631
  iter     6 energy =  -38.7360850707 delta = 1.47305e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000000429
  iter     7 energy =  -38.7360869896 delta = 6.26808e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000000269
  iter     8 energy =  -38.7360872952 delta = 2.08204e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000000373
  iter     9 energy =  -38.7360873349 delta = 7.71145e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000000402
  iter    10 energy =  -38.7360873407 delta = 2.92581e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000000410
  iter    11 energy =  -38.7360874516 delta = 1.25933e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000000418
  iter    12 energy =  -38.7360874517 delta = 4.46737e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000000416
  iter    13 energy =  -38.7360874517 delta = 1.63680e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000000416
  iter    14 energy =  -38.7360874517 delta = 9.85121e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000000416
  iter    15 energy =  -38.7360874517 delta = 6.69292e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000000416
  iter    16 energy =  -38.7360874517 delta = 5.62435e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000000416
  iter    17 energy =  -38.7360874517 delta = 1.10404e-08

  exact = 2.000000
        = 2.001351

  total scf energy =  -38.7360874517

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000000472
  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0457524473
       2   H   0.0000000000  -0.0209855615   0.0228762236
       3   H  -0.0000000000   0.0209855616   0.0228762236

  Value of the MolecularEnergy:  -38.7360874517


  Gradient of the MolecularEnergy:
      1    0.0297854213
      2   -0.0574397680

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 2.944440e-09 (1.000000e-08) (computed)
      gradient_accuracy = 2.944440e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.221630  3.327680  2.890037  0.003913
        2    H    0.110815  0.888154  0.001031
        3    H    0.110815  0.888154  0.001031

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Standard Density Functional: SPZ81
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type PZ81LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         14.03 15.44
  NAO:                         0.03  0.03
  calc:                       13.69 15.12
    compute gradient:          2.55  3.02
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:   2.51  2.98
        grad:                  2.51  2.98
          integrate:           2.03  2.48
          two-body:            0.20  0.21
    vector:                   11.14 12.10
      density:                 0.01  0.01
      evals:                   0.04  0.03
      extrap:                  0.06  0.05
      fock:                   10.73 11.69
        integrate:             9.93 10.90
        start thread:          0.19  0.19
        stop thread:           0.00  0.01
  input:                       0.31  0.29
    vector:                    0.11  0.10
      density:                 0.00  0.01
      evals:                   0.02  0.01
      extrap:                  0.01  0.02
      fock:                    0.07  0.06
        start thread:          0.01  0.00
        stop thread:           0.01  0.00

  End Time: Sun Apr  7 06:23:51 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2uspz816311gssc2v.qci0000644001335200001440000000150210250460757023632 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
uspz81
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2uspz81sto3gc2v.in0000644001335200001440000000307510250460757023423 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "SPZ81"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2uspz81sto3gc2v.out0000644001335200001440000002226110250460757023622 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:23:51 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      exact = 2.000000
            = 2.004930

      total scf energy =  -38.4210326652

  Using symmetric orthogonalization.
  n(SO):             4     0     1     2
  Maximum orthogonalization residual = 1.94235
  Minimum orthogonalization residual = 0.275215
  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = uscf_ch2uspz81sto3gc2v
    restart_file  = uscf_ch2uspz81sto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000112699391
  iter     1 energy =  -38.2153846187 delta = 5.73855e-01
  Total integration points = 4049
  Integrated electron density error = -0.000112652280
  iter     2 energy =  -38.2185585202 delta = 1.80116e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001640019
  iter     3 energy =  -38.2189191136 delta = 6.22730e-03
  Total integration points = 11317
  Integrated electron density error = -0.000001650212
  iter     4 energy =  -38.2189640637 delta = 1.45589e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000905409
  iter     5 energy =  -38.2189767296 delta = 6.11626e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000902911
  iter     6 energy =  -38.2189775422 delta = 1.90398e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000056520
  iter     7 energy =  -38.2189777847 delta = 6.51293e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056513
  iter     8 energy =  -38.2189777921 delta = 2.05434e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056455
  iter     9 energy =  -38.2189777928 delta = 6.36474e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056446
  iter    10 energy =  -38.2189777929 delta = 2.06945e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056444
  iter    11 energy =  -38.2189777929 delta = 7.23761e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056443
  iter    12 energy =  -38.2189777929 delta = 2.47532e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056443
  iter    13 energy =  -38.2189777929 delta = 8.79834e-08
  Total integration points = 46071
  Integrated electron density error = -0.000000056443
  iter    14 energy =  -38.2189777929 delta = 3.12904e-08
  Total integration points = 46071
  Integrated electron density error = -0.000000056443
  iter    15 energy =  -38.2189777929 delta = 1.06939e-08

  exact = 2.000000
        = 2.001012

  total scf energy =  -38.2189777929

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = -0.000000056565
  Total Gradient:
       1   C  -0.0000000000  -0.0000000000  -0.0448973251
       2   H   0.0000000000  -0.0258603988   0.0224486626
       3   H   0.0000000000   0.0258603988   0.0224486626

  Value of the MolecularEnergy:  -38.2189777929


  Gradient of the MolecularEnergy:
      1    0.0276461677
      2   -0.0652498191

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 3.844996e-09 (1.000000e-08) (computed)
      gradient_accuracy = 3.844996e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    C    0.013983  3.270824  2.715192
        2    H   -0.006992  1.006992
        3    H   -0.006992  1.006992

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Standard Density Functional: SPZ81
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type PZ81LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         4.46 5.04
  NAO:                        0.01 0.01
  calc:                       4.22 4.78
    compute gradient:         0.87 0.99
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.86 0.98
        grad:                 0.86 0.98
          integrate:          0.67 0.80
          two-body:           0.03 0.03
    vector:                   3.35 3.79
      density:                0.01 0.01
      evals:                  0.00 0.01
      extrap:                 0.02 0.03
      fock:                   3.15 3.56
        integrate:            2.95 3.41
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.23 0.25
    vector:                   0.09 0.11
      density:                0.00 0.01
      evals:                  0.01 0.01
      extrap:                 0.01 0.02
      fock:                   0.06 0.06
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:23:56 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2uspz81sto3gc2v.qci0000644001335200001440000000150010250460757023560 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
uspz81
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2uxalpha6311gssc2v.in0000644001335200001440000000310010250460757023750 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "XALPHA"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2uxalpha6311gssc2v.out0000644001335200001440000002332610250460757024165 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:23:56 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      exact = 2.000000
            = 2.004930

      total scf energy =  -38.4210326652

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 4.99687

      Projecting the guess density.

        The number of electrons in the guess density = 3
        The number of electrons in the projected density = 2.99893

  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = uscf_ch2uxalpha6311gssc2v
    restart_file  = uscf_ch2uxalpha6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000032523730
  iter     1 energy =  -38.4473195742 delta = 7.15245e-02
  Total integration points = 4049
  Integrated electron density error = -0.000034546170
  iter     2 energy =  -38.5340543291 delta = 1.95337e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001042860
  iter     3 energy =  -38.5379932758 delta = 4.15324e-03
  Total integration points = 11317
  Integrated electron density error = -0.000001191705
  iter     4 energy =  -38.5384378265 delta = 1.32339e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000382249
  iter     5 energy =  -38.5385185154 delta = 4.78495e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000385593
  iter     6 energy =  -38.5385307662 delta = 1.47017e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000001458
  iter     7 energy =  -38.5385337979 delta = 6.55276e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000001326
  iter     8 energy =  -38.5385342642 delta = 2.55956e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000001462
  iter     9 energy =  -38.5385343393 delta = 1.09765e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000001497
  iter    10 energy =  -38.5385343501 delta = 4.31175e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000001513
  iter    11 energy =  -38.5385344540 delta = 1.96814e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000001526
  iter    12 energy =  -38.5385344542 delta = 6.88116e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001523
  iter    13 energy =  -38.5385344542 delta = 3.58261e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001523
  iter    14 energy =  -38.5385344543 delta = 1.21821e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001524
  iter    15 energy =  -38.5385344543 delta = 5.93447e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000001524
  iter    16 energy =  -38.5385344543 delta = 1.09468e-08

  exact = 2.000000
        = 2.003092

  total scf energy =  -38.5385344543

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000001523
  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0423797690
       2   H   0.0000000000  -0.0206512149   0.0211898845
       3   H  -0.0000000000   0.0206512149   0.0211898845

  Value of the MolecularEnergy:  -38.5385344543


  Gradient of the MolecularEnergy:
      1    0.0272254171
      2   -0.0552507985

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.244118e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.244118e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.203468  3.292949  2.906579  0.003940
        2    H    0.101734  0.897330  0.000936
        3    H    0.101734  0.897330  0.000936

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Standard Density Functional: XALPHA
      Sum of Functionals:
        +1.0000000000000000
          XalphaFunctional: alpha =   0.70000000
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         12.04 13.55
  NAO:                         0.03  0.03
  calc:                       11.73 13.22
    compute gradient:          2.47  2.86
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:   2.43  2.82
        grad:                  2.42  2.82
          integrate:           1.95  2.31
          two-body:            0.19  0.22
    vector:                    9.26 10.36
      density:                 0.02  0.01
      evals:                   0.02  0.03
      extrap:                  0.02  0.05
      fock:                    8.87  9.95
        integrate:             8.16  9.20
        start thread:          0.16  0.19
        stop thread:           0.00  0.01
  input:                       0.28  0.30
    vector:                    0.09  0.11
      density:                 0.01  0.01
      evals:                   0.02  0.01
      extrap:                  0.02  0.02
      fock:                    0.03  0.06
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sun Apr  7 06:24:09 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2uxalpha6311gssc2v.qci0000644001335200001440000000150310250460757024123 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
uxalpha
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2uxalphasto3gc2v.in0000644001335200001440000000307610250460757023714 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     C     [     0.000000000000     0.000000000000    -0.100000000000 ]
     H     [     0.000000000000     0.857000000000     0.596000000000 ]
     H     [     0.000000000000    -0.857000000000     0.596000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "XALPHA"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2uxalphasto3gc2v.out0000644001335200001440000002330010250460757024105 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:24:09 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      exact = 2.000000
            = 2.004930

      total scf energy =  -38.4210326652

  Using symmetric orthogonalization.
  n(SO):             4     0     1     2
  Maximum orthogonalization residual = 1.94235
  Minimum orthogonalization residual = 0.275215
  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = 
    filename      = uscf_ch2uxalphasto3gc2v
    restart_file  = uscf_ch2uxalphasto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000112699391
  iter     1 energy =  -38.0209599183 delta = 5.73855e-01
  Total integration points = 4049
  Integrated electron density error = -0.000112766260
  iter     2 energy =  -38.0224956663 delta = 1.48868e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001630633
  iter     3 energy =  -38.0226316957 delta = 4.80331e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000888687
  iter     4 energy =  -38.0227301607 delta = 8.42716e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000884954
  iter     5 energy =  -38.0227315748 delta = 2.61741e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000056309
  iter     6 energy =  -38.0227321846 delta = 8.84754e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056284
  iter     7 energy =  -38.0227322004 delta = 2.90346e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056237
  iter     8 energy =  -38.0227322014 delta = 8.48343e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056226
  iter     9 energy =  -38.0227322014 delta = 2.19677e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056225
  iter    10 energy =  -38.0227322014 delta = 6.64112e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056224
  iter    11 energy =  -38.0226458661 delta = 2.29607e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056225
  iter    12 energy =  -38.0226458661 delta = 8.11358e-08
  Total integration points = 46071
  Integrated electron density error = -0.000000056299
  iter    13 energy =  -38.0226458667 delta = 1.93102e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056242
  iter    14 energy =  -38.0226458675 delta = 1.11297e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000056227
  iter    15 energy =  -38.0226458676 delta = 3.04163e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000056225
  iter    16 energy =  -38.0226458677 delta = 4.82231e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056224
  iter    17 energy =  -38.0226458677 delta = 2.52156e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056225
  iter    18 energy =  -38.0226458677 delta = 1.04237e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056225
  iter    19 energy =  -38.0226458677 delta = 2.78533e-08

  exact = 2.000000
        = 2.002725

  total scf energy =  -38.0226458677

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = -0.000000056342
  Total Gradient:
       1   C  -0.0000000000  -0.0000000000  -0.0433100551
       2   H   0.0000000000  -0.0253037307   0.0216550276
       3   H   0.0000000000   0.0253037307   0.0216550276

  Value of the MolecularEnergy:  -38.0226458677


  Gradient of the MolecularEnergy:
      1    0.0265613430
      2   -0.0635461330

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 7.265662e-09 (1.000000e-08) (computed)
      gradient_accuracy = 7.265662e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: CH2
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    C    0.026039  3.239783  2.734178
        2    H   -0.013019  1.013019
        3    H   -0.013019  1.013019

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Standard Density Functional: XALPHA
      Sum of Functionals:
        +1.0000000000000000
          XalphaFunctional: alpha =   0.70000000
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         4.45 5.12
  NAO:                        0.01 0.01
  calc:                       4.19 4.87
    compute gradient:         0.78 0.89
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.77 0.88
        grad:                 0.77 0.88
          integrate:          0.58 0.70
          two-body:           0.03 0.03
    vector:                   3.41 3.97
      density:                0.00 0.01
      evals:                  0.00 0.02
      extrap:                 0.04 0.04
      fock:                   3.19 3.74
        integrate:            2.99 3.54
        start thread:         0.01 0.01
        stop thread:          0.00 0.00
  input:                      0.25 0.25
    vector:                   0.10 0.10
      density:                0.01 0.01
      evals:                  0.01 0.01
      extrap:                 0.02 0.02
      fock:                   0.06 0.06
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:24:14 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_ch2uxalphasto3gc2v.qci0000644001335200001440000000150110250460757024051 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
uxalpha
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2ub3lyp6311gssd2h.in0000644001335200001440000000276710250460757023532 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000    10.000000000000 ]
     H     [     0.000000000000     0.000000000000   -10.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "B3LYP"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2ub3lyp6311gssd2h.out0000644001335200001440000002146610250460757023730 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:24:14 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    0.0264588624

      iter     1 energy =   -0.9331636991 delta = 8.16497e-01

      exact = 2.000000
            = 2.000000

      total scf energy =   -0.9331636991

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(SO):             4     0     1     1     0     4     1     1
        Maximum orthogonalization residual = 2.26144
        Minimum orthogonalization residual = 0.109211
        The number of electrons in the projected density = 1.99895

      Projecting the guess density.

        The number of electrons in the guess density = 0
        The number of electrons in the projected density = 0

  alpha = [ 1 0 0 0 0 1 0 0 ]
  beta  = [ 0 0 0 0 0 0 0 0 ]

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = uscf_dh2ub3lyp6311gssd2h
    restart_file  = uscf_dh2ub3lyp6311gssd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 8
    ncell = 102675
    ave nsh/cell = 0.724899
    max nsh/cell = 4
  nuclear repulsion energy =    0.0264588624

  Total integration points = 2686
  Integrated electron density error = -0.000003912326
  iter     1 energy =   -0.9462705057 delta = 6.84658e-02
  Total integration points = 2686
  Integrated electron density error = -0.000007679219
  iter     2 energy =   -1.0003845962 delta = 2.40780e-02
  Total integration points = 7430
  Integrated electron density error = -0.000000451151
  iter     3 energy =   -1.0039170071 delta = 9.59201e-03
  Total integration points = 7430
  Integrated electron density error = -0.000000462068
  iter     4 energy =   -1.0042750727 delta = 3.77587e-03
  Total integration points = 7430
  Integrated electron density error = -0.000000465246
  iter     5 energy =   -1.0043083796 delta = 1.19183e-03
  Total integration points = 16162
  Integrated electron density error = 0.000001958028
  iter     6 energy =   -1.0043117073 delta = 3.60521e-04
  Total integration points = 16162
  Integrated electron density error = 0.000001965914
  iter     7 energy =   -1.0043120005 delta = 1.10100e-04
  Total integration points = 30362
  Integrated electron density error = -0.000000406605
  iter     8 energy =   -1.0043118255 delta = 3.35759e-05
  Total integration points = 30362
  Integrated electron density error = -0.000000406250
  iter     9 energy =   -1.0043118280 delta = 1.02377e-05
  Total integration points = 30362
  Integrated electron density error = -0.000000406208
  iter    10 energy =   -1.0043118282 delta = 3.11021e-06
  Total integration points = 30362
  Integrated electron density error = -0.000000406213
  iter    11 energy =   -1.0043118283 delta = 8.84817e-07
  Total integration points = 30362
  Integrated electron density error = -0.000000406214
  iter    12 energy =   -1.0043118283 delta = 2.72868e-07
  Total integration points = 30362
  Integrated electron density error = -0.000000406214
  iter    13 energy =   -1.0043118283 delta = 8.37068e-08
  Total integration points = 30362
  Integrated electron density error = -0.000000406213
  iter    14 energy =   -1.0043118283 delta = 2.56400e-08

  exact = 2.000000
        = 2.000000

  total scf energy =   -1.0043118283

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 8
    ncell = 102675
    ave nsh/cell = 0.724899
    max nsh/cell = 4
  Total integration points = 30362
  Integrated electron density error = -0.000000407354
  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0000000081
       2   H  -0.0000000000  -0.0000000000   0.0000000081

  Value of the MolecularEnergy:   -1.0043118283


  Gradient of the MolecularEnergy:
      1   -0.0000000081

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 7.848980e-09 (1.000000e-08) (computed)
      gradient_accuracy = 7.848980e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000    10.0000000000]
           2     H [    0.0000000000     0.0000000000   -10.0000000000]
        }
      )
      Atomic Masses:
          1.00783    1.00783

      Bonds:
        STRE       s1    19.99999    1    2         H-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 12
      nshell = 8
      nprim  = 12
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    H    0.000000  1.000000 -0.000000
        2    H    0.000000  1.000000 -0.000000

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 2
      nbeta = 0
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

    Functional:
      Standard Density Functional: B3LYP
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.1900000000000000
          Object of type VWN1LCFunctional
        +0.8100000000000001
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         3.63 4.21
  NAO:                        0.02 0.02
  calc:                       3.43 4.00
    compute gradient:         0.46 0.61
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.45 0.60
        grad:                 0.45 0.60
          integrate:          0.23 0.38
          two-body:           0.02 0.01
    vector:                   2.97 3.38
      density:                0.00 0.01
      evals:                  0.01 0.02
      extrap:                 0.07 0.04
      fock:                   2.68 3.09
        integrate:            2.31 2.72
        start thread:         0.00 0.01
        stop thread:          0.00 0.00
  input:                      0.18 0.20
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.01
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:24:19 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2ub3lyp6311gssd2h.qci0000644001335200001440000000142410250460757023665 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
ub3lyp
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2ub3lypsto3gd2h.in0000644001335200001440000000276510250460757023460 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000    10.000000000000 ]
     H     [     0.000000000000     0.000000000000   -10.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "B3LYP"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2ub3lypsto3gd2h.out0000644001335200001440000001505310250460757023653 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:24:19 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    0.0264588624

      iter     1 energy =   -0.9331636991 delta = 8.16497e-01

      exact = 2.000000
            = 2.000000

      total scf energy =   -0.9331636991

  Using symmetric orthogonalization.
  n(SO):             1     0     0     0     0     1     0     0
  Maximum orthogonalization residual = 1
  Minimum orthogonalization residual = 1
  alpha = [ 1 0 0 0 0 1 0 0 ]
  beta  = [ 0 0 0 0 0 0 0 0 ]

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = uscf_dh2ub3lypsto3gd2h
    restart_file  = uscf_dh2ub3lypsto3gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 2
    ncell = 56347
    ave nsh/cell = 0.485509
    max nsh/cell = 1
  nuclear repulsion energy =    0.0264588624

  Total integration points = 2686
  Integrated electron density error = -0.000001622061
  iter     1 energy =   -0.9350642568 delta = 8.16497e-01

  exact = 2.000000
        = 2.000000

  total scf energy =   -0.9350642568

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 2
    ncell = 56347
    ave nsh/cell = 0.485509
    max nsh/cell = 1
  Total integration points = 30362
  Integrated electron density error = -0.000000074600
  Total Gradient:
       1   H  -0.0000000000  -0.0000000000  -0.0000000080
       2   H   0.0000000000   0.0000000000   0.0000000080

  Value of the MolecularEnergy:   -0.9350642568


  Gradient of the MolecularEnergy:
      1   -0.0000000080

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 0.000000e+00 (1.000000e-08) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000    10.0000000000]
           2     H [    0.0000000000     0.0000000000   -10.0000000000]
        }
      )
      Atomic Masses:
          1.00783    1.00783

      Bonds:
        STRE       s1    19.99999    1    2         H-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 2
      nshell = 2
      nprim  = 6
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S) 
        1    H    0.000000  1.000000
        2    H    0.000000  1.000000

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 2
      nbeta = 0
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

    Functional:
      Standard Density Functional: B3LYP
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.1900000000000000
          Object of type VWN1LCFunctional
        +0.8100000000000001
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         0.75 0.77
  NAO:                        0.01 0.00
  calc:                       0.59 0.61
    compute gradient:         0.43 0.46
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.43 0.45
        grad:                 0.43 0.45
          integrate:          0.31 0.33
          two-body:           0.00 0.00
    vector:                   0.16 0.16
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.03 0.03
        integrate:            0.02 0.02
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.15 0.15
    vector:                   0.02 0.01
      density:                0.01 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:24:20 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2ub3lypsto3gd2h.qci0000644001335200001440000000142210250460757023613 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
ub3lyp
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2ub3p866311gssd2h.in0000644001335200001440000000276710250460757023343 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000    10.000000000000 ]
     H     [     0.000000000000     0.000000000000   -10.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "B3P86"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2ub3p866311gssd2h.out0000644001335200001440000002146610250460757023541 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:24:20 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    0.0264588624

      iter     1 energy =   -0.9331636991 delta = 8.16497e-01

      exact = 2.000000
            = 2.000000

      total scf energy =   -0.9331636991

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(SO):             4     0     1     1     0     4     1     1
        Maximum orthogonalization residual = 2.26144
        Minimum orthogonalization residual = 0.109211
        The number of electrons in the projected density = 1.99895

      Projecting the guess density.

        The number of electrons in the guess density = 0
        The number of electrons in the projected density = 0

  alpha = [ 1 0 0 0 0 1 0 0 ]
  beta  = [ 0 0 0 0 0 0 0 0 ]

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = uscf_dh2ub3p866311gssd2h
    restart_file  = uscf_dh2ub3p866311gssd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 8
    ncell = 102675
    ave nsh/cell = 0.724899
    max nsh/cell = 4
  nuclear repulsion energy =    0.0264588624

  Total integration points = 2686
  Integrated electron density error = -0.000003912326
  iter     1 energy =   -0.9781218080 delta = 6.84658e-02
  Total integration points = 2686
  Integrated electron density error = -0.000007420799
  iter     2 energy =   -1.0326431394 delta = 2.28254e-02
  Total integration points = 7430
  Integrated electron density error = -0.000000433342
  iter     3 energy =   -1.0365297868 delta = 9.63721e-03
  Total integration points = 7430
  Integrated electron density error = -0.000000448810
  iter     4 energy =   -1.0369783418 delta = 4.26421e-03
  Total integration points = 7430
  Integrated electron density error = -0.000000453730
  iter     5 energy =   -1.0370201816 delta = 1.36384e-03
  Total integration points = 16162
  Integrated electron density error = 0.000001911987
  iter     6 energy =   -1.0370242496 delta = 4.08631e-04
  Total integration points = 16162
  Integrated electron density error = 0.000001921051
  iter     7 energy =   -1.0370246037 delta = 1.23402e-04
  Total integration points = 30362
  Integrated electron density error = -0.000000397132
  iter     8 energy =   -1.0370244173 delta = 3.73118e-05
  Total integration points = 30362
  Integrated electron density error = -0.000000396801
  iter     9 energy =   -1.0370244202 delta = 1.12041e-05
  Total integration points = 30362
  Integrated electron density error = -0.000000396721
  iter    10 energy =   -1.0370244205 delta = 3.34967e-06
  Total integration points = 30362
  Integrated electron density error = -0.000000396728
  iter    11 energy =   -1.0370244205 delta = 1.01271e-06
  Total integration points = 30362
  Integrated electron density error = -0.000000396729
  iter    12 energy =   -1.0370244205 delta = 3.02839e-07
  Total integration points = 30362
  Integrated electron density error = -0.000000396729
  iter    13 energy =   -1.0370244205 delta = 9.20543e-08
  Total integration points = 30362
  Integrated electron density error = -0.000000396728
  iter    14 energy =   -1.0370244205 delta = 2.79068e-08

  exact = 2.000000
        = 2.000000

  total scf energy =   -1.0370244205

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 8
    ncell = 102675
    ave nsh/cell = 0.724899
    max nsh/cell = 4
  Total integration points = 30362
  Integrated electron density error = -0.000000397852
  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0000000088
       2   H  -0.0000000000  -0.0000000000   0.0000000088

  Value of the MolecularEnergy:   -1.0370244205


  Gradient of the MolecularEnergy:
      1   -0.0000000088

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 8.461699e-09 (1.000000e-08) (computed)
      gradient_accuracy = 8.461699e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000    10.0000000000]
           2     H [    0.0000000000     0.0000000000   -10.0000000000]
        }
      )
      Atomic Masses:
          1.00783    1.00783

      Bonds:
        STRE       s1    19.99999    1    2         H-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 12
      nshell = 8
      nprim  = 12
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    H    0.000000  1.000000  0.000000
        2    H    0.000000  1.000000  0.000000

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 2
      nbeta = 0
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

    Functional:
      Standard Density Functional: B3P86
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.8100000000000001
          Object of type P86CFunctional
        +1.0000000000000000
          Object of type VWN1LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         3.70 4.30
  NAO:                        0.01 0.01
  calc:                       3.50 4.06
    compute gradient:         0.54 0.61
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.53 0.60
        grad:                 0.53 0.60
          integrate:          0.32 0.38
          two-body:           0.01 0.01
    vector:                   2.96 3.45
      density:                0.02 0.01
      evals:                  0.03 0.02
      extrap:                 0.03 0.04
      fock:                   2.68 3.15
        integrate:            2.30 2.79
        start thread:         0.02 0.01
        stop thread:          0.00 0.00
  input:                      0.18 0.18
    vector:                   0.02 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:24:24 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2ub3p866311gssd2h.qci0000644001335200001440000000142410250460757023476 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
ub3p86
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2ub3p86sto3gd2h.in0000644001335200001440000000276510250460757023271 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000    10.000000000000 ]
     H     [     0.000000000000     0.000000000000   -10.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "B3P86"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2ub3p86sto3gd2h.out0000644001335200001440000001505310250460757023464 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:24:24 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    0.0264588624

      iter     1 energy =   -0.9331636991 delta = 8.16497e-01

      exact = 2.000000
            = 2.000000

      total scf energy =   -0.9331636991

  Using symmetric orthogonalization.
  n(SO):             1     0     0     0     0     1     0     0
  Maximum orthogonalization residual = 1
  Minimum orthogonalization residual = 1
  alpha = [ 1 0 0 0 0 1 0 0 ]
  beta  = [ 0 0 0 0 0 0 0 0 ]

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = uscf_dh2ub3p86sto3gd2h
    restart_file  = uscf_dh2ub3p86sto3gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 2
    ncell = 56347
    ave nsh/cell = 0.485509
    max nsh/cell = 1
  nuclear repulsion energy =    0.0264588624

  Total integration points = 2686
  Integrated electron density error = -0.000001622061
  iter     1 energy =   -0.9670386709 delta = 8.16497e-01

  exact = 2.000000
        = 2.000000

  total scf energy =   -0.9670386709

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 2
    ncell = 56347
    ave nsh/cell = 0.485509
    max nsh/cell = 1
  Total integration points = 30362
  Integrated electron density error = -0.000000074600
  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0000000085
       2   H  -0.0000000000  -0.0000000000   0.0000000085

  Value of the MolecularEnergy:   -0.9670386709


  Gradient of the MolecularEnergy:
      1   -0.0000000085

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 0.000000e+00 (1.000000e-08) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000    10.0000000000]
           2     H [    0.0000000000     0.0000000000   -10.0000000000]
        }
      )
      Atomic Masses:
          1.00783    1.00783

      Bonds:
        STRE       s1    19.99999    1    2         H-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 2
      nshell = 2
      nprim  = 6
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S) 
        1    H    0.000000  1.000000
        2    H    0.000000  1.000000

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 2
      nbeta = 0
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

    Functional:
      Standard Density Functional: B3P86
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.8100000000000001
          Object of type P86CFunctional
        +1.0000000000000000
          Object of type VWN1LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         0.69 0.78
  NAO:                        0.01 0.00
  calc:                       0.53 0.62
    compute gradient:         0.39 0.46
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.38 0.45
        grad:                 0.38 0.45
          integrate:          0.27 0.33
          two-body:           0.00 0.00
    vector:                   0.14 0.16
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.03
        integrate:            0.02 0.03
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.15 0.15
    vector:                   0.00 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:24:25 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2ub3p86sto3gd2h.qci0000644001335200001440000000142210250460757023424 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
ub3p86
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2ub3pw916311gssd2h.in0000644001335200001440000000277010250460757023520 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000    10.000000000000 ]
     H     [     0.000000000000     0.000000000000   -10.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "B3PW91"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2ub3pw916311gssd2h.out0000644001335200001440000002156210250460757023721 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:24:25 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    0.0264588624

      iter     1 energy =   -0.9331636991 delta = 8.16497e-01

      exact = 2.000000
            = 2.000000

      total scf energy =   -0.9331636991

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(SO):             4     0     1     1     0     4     1     1
        Maximum orthogonalization residual = 2.26144
        Minimum orthogonalization residual = 0.109211
        The number of electrons in the projected density = 1.99895

      Projecting the guess density.

        The number of electrons in the guess density = 0
        The number of electrons in the projected density = 0

  alpha = [ 1 0 0 0 0 1 0 0 ]
  beta  = [ 0 0 0 0 0 0 0 0 ]

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = uscf_dh2ub3pw916311gssd2h
    restart_file  = uscf_dh2ub3pw916311gssd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 8
    ncell = 102675
    ave nsh/cell = 0.724899
    max nsh/cell = 4
  nuclear repulsion energy =    0.0264588624

  Total integration points = 2686
  Integrated electron density error = -0.000003912326
  iter     1 energy =   -0.9505050450 delta = 6.84658e-02
  Total integration points = 2686
  Integrated electron density error = -0.000007507481
  iter     2 energy =   -1.0039453022 delta = 2.31964e-02
  Total integration points = 7430
  Integrated electron density error = -0.000000435921
  iter     3 energy =   -1.0075435196 delta = 9.23485e-03
  Total integration points = 7430
  Integrated electron density error = -0.000000446836
  iter     4 energy =   -1.0079190761 delta = 3.79110e-03
  Total integration points = 7430
  Integrated electron density error = -0.000000450446
  iter     5 energy =   -1.0079537719 delta = 1.22274e-03
  Total integration points = 16162
  Integrated electron density error = 0.000001897759
  iter     6 energy =   -1.0079571844 delta = 3.69029e-04
  Total integration points = 16162
  Integrated electron density error = 0.000001905827
  iter     7 energy =   -1.0079574834 delta = 1.12025e-04
  Total integration points = 30362
  Integrated electron density error = -0.000000393854
  iter     8 energy =   -1.0079573206 delta = 3.39928e-05
  Total integration points = 30362
  Integrated electron density error = -0.000000393528
  iter     9 energy =   -1.0079573232 delta = 1.02249e-05
  Total integration points = 30362
  Integrated electron density error = -0.000000393461
  iter    10 energy =   -1.0079573234 delta = 3.07724e-06
  Total integration points = 30362
  Integrated electron density error = -0.000000393467
  iter    11 energy =   -1.0079573234 delta = 9.40759e-07
  Total integration points = 30362
  Integrated electron density error = -0.000000393468
  iter    12 energy =   -1.0079573234 delta = 2.86276e-07
  Total integration points = 30362
  Integrated electron density error = -0.000000393468
  iter    13 energy =   -1.0079573234 delta = 8.71099e-08
  Total integration points = 30362
  Integrated electron density error = -0.000000393467
  iter    14 energy =   -1.0079573234 delta = 2.65053e-08

  exact = 2.000000
        = 2.000000

  total scf energy =   -1.0079573234

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 8
    ncell = 102675
    ave nsh/cell = 0.724899
    max nsh/cell = 4
  Total integration points = 30362
  Integrated electron density error = -0.000000394589
  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0000000080
       2   H  -0.0000000000  -0.0000000000   0.0000000080

  Value of the MolecularEnergy:   -1.0079573234


  Gradient of the MolecularEnergy:
      1   -0.0000000080

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 8.064815e-09 (1.000000e-08) (computed)
      gradient_accuracy = 8.064815e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000    10.0000000000]
           2     H [    0.0000000000     0.0000000000   -10.0000000000]
        }
      )
      Atomic Masses:
          1.00783    1.00783

      Bonds:
        STRE       s1    19.99999    1    2         H-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 12
      nshell = 8
      nprim  = 12
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    H    0.000000  1.000000  0.000000
        2    H    0.000000  1.000000  0.000000

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 2
      nbeta = 0
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

    Functional:
      Standard Density Functional: B3PW91
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.8100000000000001
          Object of type PW91CFunctional
        +0.1900000000000000
          Object of type PW92LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         15.96 17.99
  NAO:                         0.01  0.02
  calc:                       15.76 17.79
    compute gradient:          1.78  2.01
      nuc rep:                 0.00  0.00
      one electron gradient:   0.01  0.01
      overlap gradient:        0.00  0.01
      two electron gradient:   1.77  2.00
        grad:                  1.77  2.00
          integrate:           1.55  1.78
          two-body:            0.02  0.01
    vector:                   13.98 15.78
      density:                 0.01  0.01
      evals:                   0.03  0.03
      extrap:                  0.03  0.04
      fock:                   13.70 15.49
        integrate:            13.30 15.12
        start thread:          0.00  0.01
        stop thread:           0.00  0.00
  input:                       0.18  0.18
    vector:                    0.01  0.01
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.01  0.00
      fock:                    0.00  0.01
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sun Apr  7 06:24:43 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2ub3pw916311gssd2h.qci0000644001335200001440000000142510250460757023662 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
ub3pw91
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2ub3pw91sto3gd2h.in0000644001335200001440000000276610250460757023455 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000    10.000000000000 ]
     H     [     0.000000000000     0.000000000000   -10.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "B3PW91"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2ub3pw91sto3gd2h.out0000644001335200001440000001505710250460757023653 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:24:43 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    0.0264588624

      iter     1 energy =   -0.9331636991 delta = 8.16497e-01

      exact = 2.000000
            = 2.000000

      total scf energy =   -0.9331636991

  Using symmetric orthogonalization.
  n(SO):             1     0     0     0     0     1     0     0
  Maximum orthogonalization residual = 1
  Minimum orthogonalization residual = 1
  alpha = [ 1 0 0 0 0 1 0 0 ]
  beta  = [ 0 0 0 0 0 0 0 0 ]

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = uscf_dh2ub3pw91sto3gd2h
    restart_file  = uscf_dh2ub3pw91sto3gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 2
    ncell = 56347
    ave nsh/cell = 0.485509
    max nsh/cell = 1
  nuclear repulsion energy =    0.0264588624

  Total integration points = 2686
  Integrated electron density error = -0.000001622061
  iter     1 energy =   -0.9394907116 delta = 8.16497e-01

  exact = 2.000000
        = 2.000000

  total scf energy =   -0.9394907116

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 2
    ncell = 56347
    ave nsh/cell = 0.485509
    max nsh/cell = 1
  Total integration points = 30362
  Integrated electron density error = -0.000000074600
  Total Gradient:
       1   H   0.0000000000  -0.0000000000  -0.0000000080
       2   H  -0.0000000000   0.0000000000   0.0000000080

  Value of the MolecularEnergy:   -0.9394907116


  Gradient of the MolecularEnergy:
      1   -0.0000000080

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 0.000000e+00 (1.000000e-08) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000    10.0000000000]
           2     H [    0.0000000000     0.0000000000   -10.0000000000]
        }
      )
      Atomic Masses:
          1.00783    1.00783

      Bonds:
        STRE       s1    19.99999    1    2         H-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 2
      nshell = 2
      nprim  = 6
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S) 
        1    H    0.000000  1.000000
        2    H    0.000000  1.000000

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 2
      nbeta = 0
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

    Functional:
      Standard Density Functional: B3PW91
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.8100000000000001
          Object of type PW91CFunctional
        +0.1900000000000000
          Object of type PW92LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         2.03 2.19
  NAO:                        0.01 0.01
  calc:                       1.88 2.04
    compute gradient:         1.61 1.76
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  1.61 1.76
        grad:                 1.61 1.76
          integrate:          1.49 1.64
          two-body:           0.00 0.00
    vector:                   0.26 0.27
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.14 0.15
        integrate:            0.13 0.14
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.14 0.15
    vector:                   0.00 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:24:45 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2ub3pw91sto3gd2h.qci0000644001335200001440000000142310250460757023610 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
ub3pw91
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2ublyp6311gssd2h.in0000644001335200001440000000276610250460757023446 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000    10.000000000000 ]
     H     [     0.000000000000     0.000000000000   -10.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "BLYP"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2ublyp6311gssd2h.out0000644001335200001440000002160110250460757023634 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:24:45 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    0.0264588624

      iter     1 energy =   -0.9331636991 delta = 8.16497e-01

      exact = 2.000000
            = 2.000000

      total scf energy =   -0.9331636991

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(SO):             4     0     1     1     0     4     1     1
        Maximum orthogonalization residual = 2.26144
        Minimum orthogonalization residual = 0.109211
        The number of electrons in the projected density = 1.99895

      Projecting the guess density.

        The number of electrons in the guess density = 0
        The number of electrons in the projected density = 0

  alpha = [ 1 0 0 0 0 1 0 0 ]
  beta  = [ 0 0 0 0 0 0 0 0 ]

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = uscf_dh2ublyp6311gssd2h
    restart_file  = uscf_dh2ublyp6311gssd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 8
    ncell = 102675
    ave nsh/cell = 0.724899
    max nsh/cell = 4
  nuclear repulsion energy =    0.0264588624

  Total integration points = 2686
  Integrated electron density error = -0.000003912326
  iter     1 energy =   -0.9367197729 delta = 6.84658e-02
  Total integration points = 2686
  Integrated electron density error = -0.000008468803
  iter     2 energy =   -0.9930759992 delta = 2.84180e-02
  Total integration points = 7430
  Integrated electron density error = -0.000000485448
  iter     3 energy =   -0.9949891454 delta = 8.58865e-03
  Total integration points = 7430
  Integrated electron density error = -0.000000482438
  iter     4 energy =   -0.9950963421 delta = 2.22137e-03
  Total integration points = 16162
  Integrated electron density error = 0.000002017158
  iter     5 energy =   -0.9951084091 delta = 6.99142e-04
  Total integration points = 16162
  Integrated electron density error = 0.000002031778
  iter     6 energy =   -0.9951097485 delta = 2.26504e-04
  Total integration points = 30362
  Integrated electron density error = -0.000000421750
  iter     7 energy =   -0.9951096354 delta = 7.53079e-05
  Total integration points = 30362
  Integrated electron density error = -0.000000421360
  iter     8 energy =   -0.9951096522 delta = 2.49471e-05
  Total integration points = 30362
  Integrated electron density error = -0.000000421136
  iter     9 energy =   -0.9951096541 delta = 8.41340e-06
  Total integration points = 30362
  Integrated electron density error = -0.000000421147
  iter    10 energy =   -0.9951096544 delta = 2.90032e-06
  Total integration points = 30362
  Integrated electron density error = -0.000000421154
  iter    11 energy =   -0.9951096544 delta = 9.74082e-07
  Total integration points = 30362
  Integrated electron density error = -0.000000421155
  iter    12 energy =   -0.9951096544 delta = 3.26655e-07
  Total integration points = 30362
  Integrated electron density error = -0.000000421155
  iter    13 energy =   -0.9951096544 delta = 1.09658e-07
  Total integration points = 30362
  Integrated electron density error = -0.000000421154
  iter    14 energy =   -0.9951096544 delta = 3.67925e-08
  Total integration points = 30362
  Integrated electron density error = -0.000000421154
  iter    15 energy =   -0.9951096544 delta = 1.23523e-08

  exact = 2.000000
        = 2.000000

  total scf energy =   -0.9951096544

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 8
    ncell = 102675
    ave nsh/cell = 0.724899
    max nsh/cell = 4
  Total integration points = 30362
  Integrated electron density error = -0.000000422325
  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0000000099
       2   H  -0.0000000000  -0.0000000000   0.0000000099

  Value of the MolecularEnergy:   -0.9951096544


  Gradient of the MolecularEnergy:
      1   -0.0000000099

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.146469e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.146469e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000    10.0000000000]
           2     H [    0.0000000000     0.0000000000   -10.0000000000]
        }
      )
      Atomic Masses:
          1.00783    1.00783

      Bonds:
        STRE       s1    19.99999    1    2         H-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 12
      nshell = 8
      nprim  = 12
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    H    0.000000  1.000000 -0.000000
        2    H    0.000000  1.000000 -0.000000

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 2
      nbeta = 0
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

    Functional:
      Standard Density Functional: BLYP
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         3.31 3.82
  NAO:                        0.01 0.02
  calc:                       3.13 3.62
    compute gradient:         0.47 0.53
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.01
      two electron gradient:  0.46 0.52
        grad:                 0.46 0.52
          integrate:          0.23 0.30
          two-body:           0.02 0.01
    vector:                   2.64 3.09
      density:                0.02 0.01
      evals:                  0.02 0.03
      extrap:                 0.07 0.05
      fock:                   2.33 2.79
        integrate:            1.92 2.40
        start thread:         0.00 0.01
        stop thread:          0.00 0.00
  input:                      0.17 0.18
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.01
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:24:49 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2ublyp6311gssd2h.qci0000644001335200001440000000142310250460757023601 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
ublyp
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2ublypsto3gd2h.in0000644001335200001440000000276410250460757023374 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000    10.000000000000 ]
     H     [     0.000000000000     0.000000000000   -10.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "BLYP"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2ublypsto3gd2h.out0000644001335200001440000001474210250460757023574 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:24:49 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    0.0264588624

      iter     1 energy =   -0.9331636991 delta = 8.16497e-01

      exact = 2.000000
            = 2.000000

      total scf energy =   -0.9331636991

  Using symmetric orthogonalization.
  n(SO):             1     0     0     0     0     1     0     0
  Maximum orthogonalization residual = 1
  Minimum orthogonalization residual = 1
  alpha = [ 1 0 0 0 0 1 0 0 ]
  beta  = [ 0 0 0 0 0 0 0 0 ]

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = uscf_dh2ublypsto3gd2h
    restart_file  = uscf_dh2ublypsto3gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 2
    ncell = 56347
    ave nsh/cell = 0.485509
    max nsh/cell = 1
  nuclear repulsion energy =    0.0264588624

  Total integration points = 2686
  Integrated electron density error = -0.000001622061
  iter     1 energy =   -0.9254812852 delta = 8.16497e-01

  exact = 2.000000
        = 2.000000

  total scf energy =   -0.9254812852

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 2
    ncell = 56347
    ave nsh/cell = 0.485509
    max nsh/cell = 1
  Total integration points = 30362
  Integrated electron density error = -0.000000074600
  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0000000099
       2   H  -0.0000000000  -0.0000000000   0.0000000099

  Value of the MolecularEnergy:   -0.9254812852


  Gradient of the MolecularEnergy:
      1   -0.0000000099

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 0.000000e+00 (1.000000e-08) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000    10.0000000000]
           2     H [    0.0000000000     0.0000000000   -10.0000000000]
        }
      )
      Atomic Masses:
          1.00783    1.00783

      Bonds:
        STRE       s1    19.99999    1    2         H-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 2
      nshell = 2
      nprim  = 6
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S) 
        1    H    0.000000  1.000000
        2    H    0.000000  1.000000

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 2
      nbeta = 0
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

    Functional:
      Standard Density Functional: BLYP
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         0.62 0.69
  NAO:                        0.00 0.00
  calc:                       0.47 0.53
    compute gradient:         0.31 0.38
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.31 0.38
        grad:                 0.31 0.38
          integrate:          0.19 0.25
          two-body:           0.00 0.00
    vector:                   0.16 0.15
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.03 0.03
        integrate:            0.02 0.02
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.14 0.15
    vector:                   0.00 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:24:50 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2ublypsto3gd2h.qci0000644001335200001440000000142110250460757023527 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
ublyp
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2ubp866311gssd2h.in0000644001335200001440000000276610250460757023257 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000    10.000000000000 ]
     H     [     0.000000000000     0.000000000000   -10.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "BP86"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2ubp866311gssd2h.out0000644001335200001440000002170710250460757023454 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:24:50 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    0.0264588624

      iter     1 energy =   -0.9331636991 delta = 8.16497e-01

      exact = 2.000000
            = 2.000000

      total scf energy =   -0.9331636991

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(SO):             4     0     1     1     0     4     1     1
        Maximum orthogonalization residual = 2.26144
        Minimum orthogonalization residual = 0.109211
        The number of electrons in the projected density = 1.99895

      Projecting the guess density.

        The number of electrons in the guess density = 0
        The number of electrons in the projected density = 0

  alpha = [ 1 0 0 0 0 1 0 0 ]
  beta  = [ 0 0 0 0 0 0 0 0 ]

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = uscf_dh2ubp866311gssd2h
    restart_file  = uscf_dh2ubp866311gssd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 8
    ncell = 102675
    ave nsh/cell = 0.724899
    max nsh/cell = 4
  nuclear repulsion energy =    0.0264588624

  Total integration points = 2686
  Integrated electron density error = -0.000003912326
  iter     1 energy =   -0.9394097829 delta = 6.84658e-02
  Total integration points = 2686
  Integrated electron density error = -0.000008205603
  iter     2 energy =   -0.9974673674 delta = 2.69778e-02
  Total integration points = 7430
  Integrated electron density error = -0.000000473231
  iter     3 energy =   -0.9998436470 delta = 9.02802e-03
  Total integration points = 7430
  Integrated electron density error = -0.000000476361
  iter     4 energy =   -1.0000216260 delta = 2.86546e-03
  Total integration points = 16162
  Integrated electron density error = 0.000001994339
  iter     5 energy =   -1.0000408779 delta = 9.06292e-04
  Total integration points = 16162
  Integrated electron density error = 0.000002012288
  iter     6 energy =   -1.0000429807 delta = 2.90820e-04
  Total integration points = 30362
  Integrated electron density error = -0.000000418061
  iter     7 energy =   -1.0000429580 delta = 9.58546e-05
  Total integration points = 30362
  Integrated electron density error = -0.000000417723
  iter     8 energy =   -1.0000429835 delta = 3.15718e-05
  Total integration points = 30362
  Integrated electron density error = -0.000000417393
  iter     9 energy =   -1.0000429864 delta = 1.05227e-05
  Total integration points = 30362
  Integrated electron density error = -0.000000417353
  iter    10 energy =   -1.0000429868 delta = 3.61244e-06
  Total integration points = 30362
  Integrated electron density error = -0.000000417362
  iter    11 energy =   -1.0000429868 delta = 1.20566e-06
  Total integration points = 30362
  Integrated electron density error = -0.000000417364
  iter    12 energy =   -1.0000429868 delta = 4.00804e-07
  Total integration points = 30362
  Integrated electron density error = -0.000000417364
  iter    13 energy =   -1.0000429868 delta = 1.33406e-07
  Total integration points = 30362
  Integrated electron density error = -0.000000417363
  iter    14 energy =   -1.0000429868 delta = 4.43891e-08
  Total integration points = 30362
  Integrated electron density error = -0.000000417363
  iter    15 energy =   -1.0000429868 delta = 1.47772e-08

  exact = 2.000000
        = 2.000000

  total scf energy =   -1.0000429868

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 8
    ncell = 102675
    ave nsh/cell = 0.724899
    max nsh/cell = 4
  Total integration points = 30362
  Integrated electron density error = -0.000000418529
  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0000000099
       2   H  -0.0000000000  -0.0000000000   0.0000000099

  Value of the MolecularEnergy:   -1.0000429868


  Gradient of the MolecularEnergy:
      1   -0.0000000099

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.919091e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.919091e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000    10.0000000000]
           2     H [    0.0000000000     0.0000000000   -10.0000000000]
        }
      )
      Atomic Masses:
          1.00783    1.00783

      Bonds:
        STRE       s1    19.99999    1    2         H-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 12
      nshell = 8
      nprim  = 12
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    H    0.000000  1.000000 -0.000000
        2    H    0.000000  1.000000 -0.000000

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 2
      nbeta = 0
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

    Functional:
      Standard Density Functional: BP86
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type P86CFunctional
        +1.0000000000000000
          Object of type PZ81LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         3.95 4.50
  NAO:                        0.02 0.02
  calc:                       3.75 4.31
    compute gradient:         0.55 0.59
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.53 0.58
        grad:                 0.53 0.58
          integrate:          0.31 0.35
          two-body:           0.01 0.01
    vector:                   3.20 3.71
      density:                0.01 0.01
      evals:                  0.03 0.03
      extrap:                 0.06 0.05
      fock:                   2.89 3.41
        integrate:            2.49 3.03
        start thread:         0.00 0.01
        stop thread:          0.00 0.00
  input:                      0.18 0.18
    vector:                   0.02 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:24:54 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2ubp866311gssd2h.qci0000644001335200001440000000142310250460757023412 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
ubp86
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2ubp86sto3gd2h.in0000644001335200001440000000276410250460757023205 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000    10.000000000000 ]
     H     [     0.000000000000     0.000000000000   -10.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "BP86"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2ubp86sto3gd2h.out0000644001335200001440000001505010250460757023376 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:24:54 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    0.0264588624

      iter     1 energy =   -0.9331636991 delta = 8.16497e-01

      exact = 2.000000
            = 2.000000

      total scf energy =   -0.9331636991

  Using symmetric orthogonalization.
  n(SO):             1     0     0     0     0     1     0     0
  Maximum orthogonalization residual = 1
  Minimum orthogonalization residual = 1
  alpha = [ 1 0 0 0 0 1 0 0 ]
  beta  = [ 0 0 0 0 0 0 0 0 ]

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = uscf_dh2ubp86sto3gd2h
    restart_file  = uscf_dh2ubp86sto3gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 2
    ncell = 56347
    ave nsh/cell = 0.485509
    max nsh/cell = 1
  nuclear repulsion energy =    0.0264588624

  Total integration points = 2686
  Integrated electron density error = -0.000001622061
  iter     1 energy =   -0.9283212851 delta = 8.16497e-01

  exact = 2.000000
        = 2.000000

  total scf energy =   -0.9283212851

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 2
    ncell = 56347
    ave nsh/cell = 0.485509
    max nsh/cell = 1
  Total integration points = 30362
  Integrated electron density error = -0.000000074600
  Total Gradient:
       1   H  -0.0000000000  -0.0000000000  -0.0000000100
       2   H   0.0000000000   0.0000000000   0.0000000100

  Value of the MolecularEnergy:   -0.9283212851


  Gradient of the MolecularEnergy:
      1   -0.0000000100

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 0.000000e+00 (1.000000e-08) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000    10.0000000000]
           2     H [    0.0000000000     0.0000000000   -10.0000000000]
        }
      )
      Atomic Masses:
          1.00783    1.00783

      Bonds:
        STRE       s1    19.99999    1    2         H-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 2
      nshell = 2
      nprim  = 6
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S) 
        1    H    0.000000  1.000000
        2    H    0.000000  1.000000

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 2
      nbeta = 0
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

    Functional:
      Standard Density Functional: BP86
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type P86CFunctional
        +1.0000000000000000
          Object of type PZ81LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         0.69 0.75
  NAO:                        0.01 0.01
  calc:                       0.53 0.59
    compute gradient:         0.38 0.43
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.38 0.43
        grad:                 0.38 0.43
          integrate:          0.25 0.30
          two-body:           0.01 0.00
    vector:                   0.15 0.16
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.03
        integrate:            0.02 0.02
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.15 0.15
    vector:                   0.02 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.01
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:24:55 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2ubp86sto3gd2h.qci0000644001335200001440000000142110250460757023340 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
ubp86
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2ubpw916311gssd2h.in0000644001335200001440000000276710250460757023443 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000    10.000000000000 ]
     H     [     0.000000000000     0.000000000000   -10.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "BPW91"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2ubpw916311gssd2h.out0000644001335200001440000002167510250460757023643 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:24:55 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    0.0264588624

      iter     1 energy =   -0.9331636991 delta = 8.16497e-01

      exact = 2.000000
            = 2.000000

      total scf energy =   -0.9331636991

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(SO):             4     0     1     1     0     4     1     1
        Maximum orthogonalization residual = 2.26144
        Minimum orthogonalization residual = 0.109211
        The number of electrons in the projected density = 1.99895

      Projecting the guess density.

        The number of electrons in the guess density = 0
        The number of electrons in the projected density = 0

  alpha = [ 1 0 0 0 0 1 0 0 ]
  beta  = [ 0 0 0 0 0 0 0 0 ]

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = uscf_dh2ubpw916311gssd2h
    restart_file  = uscf_dh2ubpw916311gssd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 8
    ncell = 102675
    ave nsh/cell = 0.724899
    max nsh/cell = 4
  nuclear repulsion energy =    0.0264588624

  Total integration points = 2686
  Integrated electron density error = -0.000003912326
  iter     1 energy =   -0.9506084456 delta = 6.84658e-02
  Total integration points = 2686
  Integrated electron density error = -0.000008194629
  iter     2 energy =   -1.0057163232 delta = 2.68984e-02
  Total integration points = 7430
  Integrated electron density error = -0.000000459372
  iter     3 energy =   -1.0077102283 delta = 8.14209e-03
  Total integration points = 7430
  Integrated electron density error = -0.000000461140
  iter     4 energy =   -1.0078389473 delta = 2.34446e-03
  Total integration points = 16162
  Integrated electron density error = 0.000001931763
  iter     5 energy =   -1.0078529926 delta = 7.56412e-04
  Total integration points = 16162
  Integrated electron density error = 0.000001947009
  iter     6 energy =   -1.0078545341 delta = 2.45108e-04
  Total integration points = 30362
  Integrated electron density error = -0.000000403893
  iter     7 energy =   -1.0078544523 delta = 8.08400e-05
  Total integration points = 30362
  Integrated electron density error = -0.000000403588
  iter     8 energy =   -1.0078544710 delta = 2.65792e-05
  Total integration points = 30362
  Integrated electron density error = -0.000000403306
  iter     9 energy =   -1.0078544732 delta = 8.87453e-06
  Total integration points = 30362
  Integrated electron density error = -0.000000403298
  iter    10 energy =   -1.0078544734 delta = 3.03705e-06
  Total integration points = 30362
  Integrated electron density error = -0.000000403305
  iter    11 energy =   -1.0078544734 delta = 1.01198e-06
  Total integration points = 30362
  Integrated electron density error = -0.000000403307
  iter    12 energy =   -1.0078544734 delta = 3.36390e-07
  Total integration points = 30362
  Integrated electron density error = -0.000000403307
  iter    13 energy =   -1.0078544734 delta = 1.11943e-07
  Total integration points = 30362
  Integrated electron density error = -0.000000403306
  iter    14 energy =   -1.0078544734 delta = 3.72358e-08
  Total integration points = 30362
  Integrated electron density error = -0.000000403306
  iter    15 energy =   -1.0078544734 delta = 1.23923e-08

  exact = 2.000000
        = 2.000000

  total scf energy =   -1.0078544734

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 8
    ncell = 102675
    ave nsh/cell = 0.724899
    max nsh/cell = 4
  Total integration points = 30362
  Integrated electron density error = -0.000000404440
  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0000000100
       2   H  -0.0000000000  -0.0000000000   0.0000000100

  Value of the MolecularEnergy:   -1.0078544734


  Gradient of the MolecularEnergy:
      1   -0.0000000100

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.124148e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.124148e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000    10.0000000000]
           2     H [    0.0000000000     0.0000000000   -10.0000000000]
        }
      )
      Atomic Masses:
          1.00783    1.00783

      Bonds:
        STRE       s1    19.99999    1    2         H-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 12
      nshell = 8
      nprim  = 12
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    H    0.000000  1.000000  0.000000
        2    H    0.000000  1.000000  0.000000

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 2
      nbeta = 0
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

    Functional:
      Standard Density Functional: BPW91
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type PW91CFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         17.66 19.93
  NAO:                         0.02  0.02
  calc:                       17.47 19.73
    compute gradient:          1.73  1.93
      nuc rep:                 0.00  0.00
      one electron gradient:   0.01  0.01
      overlap gradient:        0.00  0.01
      two electron gradient:   1.72  1.91
        grad:                  1.72  1.91
          integrate:           1.51  1.70
          two-body:            0.01  0.01
    vector:                   15.73 17.80
      density:                 0.02  0.01
      evals:                   0.02  0.03
      extrap:                  0.03  0.05
      fock:                   15.48 17.50
        integrate:            15.06 17.11
        start thread:          0.01  0.01
        stop thread:           0.00  0.00
  input:                       0.17  0.18
    vector:                    0.00  0.01
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.00
      fock:                    0.00  0.01
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sun Apr  7 06:25:15 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2ubpw916311gssd2h.qci0000644001335200001440000000142410250460757023576 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
ubpw91
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2ubpw91sto3gd2h.in0000644001335200001440000000276510250460757023371 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000    10.000000000000 ]
     H     [     0.000000000000     0.000000000000   -10.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "BPW91"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2ubpw91sto3gd2h.out0000644001335200001440000001474610250460757023574 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:25:15 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    0.0264588624

      iter     1 energy =   -0.9331636991 delta = 8.16497e-01

      exact = 2.000000
            = 2.000000

      total scf energy =   -0.9331636991

  Using symmetric orthogonalization.
  n(SO):             1     0     0     0     0     1     0     0
  Maximum orthogonalization residual = 1
  Minimum orthogonalization residual = 1
  alpha = [ 1 0 0 0 0 1 0 0 ]
  beta  = [ 0 0 0 0 0 0 0 0 ]

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = uscf_dh2ubpw91sto3gd2h
    restart_file  = uscf_dh2ubpw91sto3gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 2
    ncell = 56347
    ave nsh/cell = 0.485509
    max nsh/cell = 1
  nuclear repulsion energy =    0.0264588624

  Total integration points = 2686
  Integrated electron density error = -0.000001622061
  iter     1 energy =   -0.9396071298 delta = 8.16497e-01

  exact = 2.000000
        = 2.000000

  total scf energy =   -0.9396071298

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 2
    ncell = 56347
    ave nsh/cell = 0.485509
    max nsh/cell = 1
  Total integration points = 30362
  Integrated electron density error = -0.000000074600
  Total Gradient:
       1   H  -0.0000000000   0.0000000000  -0.0000000101
       2   H   0.0000000000  -0.0000000000   0.0000000101

  Value of the MolecularEnergy:   -0.9396071298


  Gradient of the MolecularEnergy:
      1   -0.0000000101

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 0.000000e+00 (1.000000e-08) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000    10.0000000000]
           2     H [    0.0000000000     0.0000000000   -10.0000000000]
        }
      )
      Atomic Masses:
          1.00783    1.00783

      Bonds:
        STRE       s1    19.99999    1    2         H-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 2
      nshell = 2
      nprim  = 6
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S) 
        1    H    0.000000  1.000000
        2    H    0.000000  1.000000

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 2
      nbeta = 0
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

    Functional:
      Standard Density Functional: BPW91
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type PW91CFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         1.93 2.17
  NAO:                        0.01 0.01
  calc:                       1.78 2.01
    compute gradient:         1.52 1.74
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  1.52 1.73
        grad:                 1.52 1.73
          integrate:          1.38 1.61
          two-body:           0.01 0.00
    vector:                   0.26 0.27
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.13 0.15
        integrate:            0.12 0.14
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.14 0.15
    vector:                   0.00 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:25:17 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2ubpw91sto3gd2h.qci0000644001335200001440000000142210250460757023524 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
ubpw91
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2uhf6311gssd2h.in0000644001335200001440000000270610250460757023067 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000    10.000000000000 ]
     H     [     0.000000000000     0.000000000000   -10.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2uhf6311gssd2h.out0000644001335200001440000001476610250460757023301 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:25:17 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    0.0264588624

      iter     1 energy =   -0.9331636991 delta = 8.16497e-01

      exact = 2.000000
            = 2.000000

      total scf energy =   -0.9331636991

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(SO):             4     0     1     1     0     4     1     1
        Maximum orthogonalization residual = 2.26144
        Minimum orthogonalization residual = 0.109211
        The number of electrons in the projected density = 1.99895

      Projecting the guess density.

        The number of electrons in the guess density = 0
        The number of electrons in the projected density = 0

  alpha = [ 1 0 0 0 0 1 0 0 ]
  beta  = [ 0 0 0 0 0 0 0 0 ]

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = uscf_dh2uhf6311gssd2h
    restart_file  = uscf_dh2uhf6311gssd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    0.0264588624

  iter     1 energy =   -0.9443177590 delta = 6.84658e-02
  iter     2 energy =   -0.9886353525 delta = 1.52451e-02
  iter     3 energy =   -0.9976130806 delta = 9.98679e-03
  iter     4 energy =   -0.9993646049 delta = 7.07418e-03
  iter     5 energy =   -0.9996064867 delta = 3.27913e-03
  iter     6 energy =   -0.9996189396 delta = 7.97327e-04
  iter     7 energy =   -0.9996195947 delta = 1.86456e-04
  iter     8 energy =   -0.9996196287 delta = 4.26207e-05
  iter     9 energy =   -0.9996196305 delta = 9.71236e-06
  iter    10 energy =   -0.9996196305 delta = 2.21117e-06
  iter    11 energy =   -0.9996196305 delta = 5.03217e-07
  iter    12 energy =   -0.9996196305 delta = 1.14509e-07
  iter    13 energy =   -0.9996196305 delta = 2.60566e-08

  exact = 2.000000
        = 2.000000

  total scf energy =   -0.9996196305

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0000000000
       2   H   0.0000000000   0.0000000000   0.0000000000

  Value of the MolecularEnergy:   -0.9996196305


  Gradient of the MolecularEnergy:
      1   -0.0000000000

  Function Parameters:
    value_accuracy    = 5.928458e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.928458e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000    10.0000000000]
         2     H [    0.0000000000     0.0000000000   -10.0000000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783

    Bonds:
      STRE       s1    19.99999    1    2         H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 12
    nshell = 8
    nprim  = 12
    name = "6-311G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.000000  1.000000 -0.000000
      2    H    0.000000  1.000000 -0.000000

  SCF Parameters:
    maxiter = 100
    density_reset_frequency = 10
    level_shift = 0.250000

  UnrestrictedSCF Parameters:
    charge = 0.0000000000
    nalpha = 2
    nbeta = 0
    alpha = [ 1 0 0 0 0 1 0 0 ]
    beta  = [ 0 0 0 0 0 0 0 0 ]

                               CPU Wall
mpqc:                         0.48 0.48
  NAO:                        0.02 0.01
  calc:                       0.29 0.29
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.01
      two electron gradient:  0.01 0.01
    vector:                   0.27 0.26
      density:                0.02 0.01
      evals:                  0.01 0.02
      extrap:                 0.00 0.03
      fock:                   0.22 0.18
        start thread:         0.00 0.01
        stop thread:          0.00 0.00
  input:                      0.17 0.17
    vector:                   0.02 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:25:18 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2uhf6311gssd2h.qci0000644001335200001440000000142110250460757023226 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
uhf
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2uhfb6311gssd2h.in0000644001335200001440000000276510250460757023236 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000    10.000000000000 ]
     H     [     0.000000000000     0.000000000000   -10.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "HFB"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2uhfb6311gssd2h.out0000644001335200001440000002147210250460757023433 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:25:18 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    0.0264588624

      iter     1 energy =   -0.9331636991 delta = 8.16497e-01

      exact = 2.000000
            = 2.000000

      total scf energy =   -0.9331636991

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(SO):             4     0     1     1     0     4     1     1
        Maximum orthogonalization residual = 2.26144
        Minimum orthogonalization residual = 0.109211
        The number of electrons in the projected density = 1.99895

      Projecting the guess density.

        The number of electrons in the guess density = 0
        The number of electrons in the projected density = 0

  alpha = [ 1 0 0 0 0 1 0 0 ]
  beta  = [ 0 0 0 0 0 0 0 0 ]

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = uscf_dh2uhfb6311gssd2h
    restart_file  = uscf_dh2uhfb6311gssd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 8
    ncell = 102675
    ave nsh/cell = 0.724899
    max nsh/cell = 4
  nuclear repulsion energy =    0.0264588624

  Total integration points = 2686
  Integrated electron density error = -0.000003912326
  iter     1 energy =   -0.9367197729 delta = 6.84658e-02
  Total integration points = 2686
  Integrated electron density error = -0.000008468803
  iter     2 energy =   -0.9930759992 delta = 2.84180e-02
  Total integration points = 7430
  Integrated electron density error = -0.000000485448
  iter     3 energy =   -0.9949891454 delta = 8.58865e-03
  Total integration points = 7430
  Integrated electron density error = -0.000000482438
  iter     4 energy =   -0.9950963421 delta = 2.22137e-03
  Total integration points = 16162
  Integrated electron density error = 0.000002017158
  iter     5 energy =   -0.9951084091 delta = 6.99142e-04
  Total integration points = 16162
  Integrated electron density error = 0.000002031778
  iter     6 energy =   -0.9951097485 delta = 2.26504e-04
  Total integration points = 30362
  Integrated electron density error = -0.000000421750
  iter     7 energy =   -0.9951096354 delta = 7.53079e-05
  Total integration points = 30362
  Integrated electron density error = -0.000000421360
  iter     8 energy =   -0.9951096522 delta = 2.49471e-05
  Total integration points = 30362
  Integrated electron density error = -0.000000421136
  iter     9 energy =   -0.9951096541 delta = 8.41340e-06
  Total integration points = 30362
  Integrated electron density error = -0.000000421147
  iter    10 energy =   -0.9951096544 delta = 2.90032e-06
  Total integration points = 30362
  Integrated electron density error = -0.000000421154
  iter    11 energy =   -0.9951096544 delta = 9.74082e-07
  Total integration points = 30362
  Integrated electron density error = -0.000000421155
  iter    12 energy =   -0.9951096544 delta = 3.26655e-07
  Total integration points = 30362
  Integrated electron density error = -0.000000421155
  iter    13 energy =   -0.9951096544 delta = 1.09658e-07
  Total integration points = 30362
  Integrated electron density error = -0.000000421154
  iter    14 energy =   -0.9951096544 delta = 3.67925e-08
  Total integration points = 30362
  Integrated electron density error = -0.000000421154
  iter    15 energy =   -0.9951096544 delta = 1.23523e-08

  exact = 2.000000
        = 2.000000

  total scf energy =   -0.9951096544

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 8
    ncell = 102675
    ave nsh/cell = 0.724899
    max nsh/cell = 4
  Total integration points = 30362
  Integrated electron density error = -0.000000422325
  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0000000099
       2   H  -0.0000000000  -0.0000000000   0.0000000099

  Value of the MolecularEnergy:   -0.9951096544


  Gradient of the MolecularEnergy:
      1   -0.0000000099

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.146469e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.146469e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000    10.0000000000]
           2     H [    0.0000000000     0.0000000000   -10.0000000000]
        }
      )
      Atomic Masses:
          1.00783    1.00783

      Bonds:
        STRE       s1    19.99999    1    2         H-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 12
      nshell = 8
      nprim  = 12
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    H    0.000000  1.000000 -0.000000
        2    H    0.000000  1.000000 -0.000000

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 2
      nbeta = 0
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

    Functional:
      Standard Density Functional: HFB
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         2.48 2.78
  NAO:                        0.01 0.01
  calc:                       2.29 2.58
    compute gradient:         0.40 0.44
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.39 0.43
        grad:                 0.39 0.43
          integrate:          0.17 0.21
          two-body:           0.01 0.01
    vector:                   1.88 2.14
      density:                0.03 0.01
      evals:                  0.04 0.03
      extrap:                 0.03 0.05
      fock:                   1.57 1.84
        integrate:            1.15 1.45
        start thread:         0.02 0.01
        stop thread:          0.00 0.00
  input:                      0.18 0.18
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.01
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:25:21 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2uhfb6311gssd2h.qci0000644001335200001440000000142210250460757023371 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
uhfb
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2uhfbsto3gd2h.in0000644001335200001440000000276310250460757023164 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000    10.000000000000 ]
     H     [     0.000000000000     0.000000000000   -10.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "HFB"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2uhfbsto3gd2h.out0000644001335200001440000001463310250460760023356 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:25:21 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    0.0264588624

      iter     1 energy =   -0.9331636991 delta = 8.16497e-01

      exact = 2.000000
            = 2.000000

      total scf energy =   -0.9331636991

  Using symmetric orthogonalization.
  n(SO):             1     0     0     0     0     1     0     0
  Maximum orthogonalization residual = 1
  Minimum orthogonalization residual = 1
  alpha = [ 1 0 0 0 0 1 0 0 ]
  beta  = [ 0 0 0 0 0 0 0 0 ]

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = uscf_dh2uhfbsto3gd2h
    restart_file  = uscf_dh2uhfbsto3gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 2
    ncell = 56347
    ave nsh/cell = 0.485509
    max nsh/cell = 1
  nuclear repulsion energy =    0.0264588624

  Total integration points = 2686
  Integrated electron density error = -0.000001622061
  iter     1 energy =   -0.9254812852 delta = 8.16497e-01

  exact = 2.000000
        = 2.000000

  total scf energy =   -0.9254812852

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 2
    ncell = 56347
    ave nsh/cell = 0.485509
    max nsh/cell = 1
  Total integration points = 30362
  Integrated electron density error = -0.000000074600
  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0000000099
       2   H  -0.0000000000  -0.0000000000   0.0000000099

  Value of the MolecularEnergy:   -0.9254812852


  Gradient of the MolecularEnergy:
      1   -0.0000000099

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 0.000000e+00 (1.000000e-08) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000    10.0000000000]
           2     H [    0.0000000000     0.0000000000   -10.0000000000]
        }
      )
      Atomic Masses:
          1.00783    1.00783

      Bonds:
        STRE       s1    19.99999    1    2         H-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 2
      nshell = 2
      nprim  = 6
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S) 
        1    H    0.000000  1.000000
        2    H    0.000000  1.000000

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 2
      nbeta = 0
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

    Functional:
      Standard Density Functional: HFB
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         0.57 0.60
  NAO:                        0.00 0.00
  calc:                       0.42 0.44
    compute gradient:         0.27 0.30
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.26 0.29
        grad:                 0.26 0.29
          integrate:          0.14 0.17
          two-body:           0.00 0.00
    vector:                   0.14 0.14
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.02
        integrate:            0.01 0.01
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.15 0.15
    vector:                   0.02 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:25:21 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2uhfbsto3gd2h.qci0000644001335200001440000000142010250460760023311 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
uhfb
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2uhfg966311gssd2h.in0000644001335200001440000000276710250460760023416 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000    10.000000000000 ]
     H     [     0.000000000000     0.000000000000   -10.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "HFG96"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2uhfg966311gssd2h.out0000644001335200001440000002136510250460760023612 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:25:21 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    0.0264588624

      iter     1 energy =   -0.9331636991 delta = 8.16497e-01

      exact = 2.000000
            = 2.000000

      total scf energy =   -0.9331636991

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(SO):             4     0     1     1     0     4     1     1
        Maximum orthogonalization residual = 2.26144
        Minimum orthogonalization residual = 0.109211
        The number of electrons in the projected density = 1.99895

      Projecting the guess density.

        The number of electrons in the guess density = 0
        The number of electrons in the projected density = 0

  alpha = [ 1 0 0 0 0 1 0 0 ]
  beta  = [ 0 0 0 0 0 0 0 0 ]

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = uscf_dh2uhfg966311gssd2h
    restart_file  = uscf_dh2uhfg966311gssd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 8
    ncell = 102675
    ave nsh/cell = 0.724899
    max nsh/cell = 4
  nuclear repulsion energy =    0.0264588624

  Total integration points = 2686
  Integrated electron density error = -0.000003912326
  iter     1 energy =   -0.9403906702 delta = 6.84658e-02
  Total integration points = 2686
  Integrated electron density error = -0.000008031088
  iter     2 energy =   -0.9951356274 delta = 2.60227e-02
  Total integration points = 7430
  Integrated electron density error = -0.000000469815
  iter     3 energy =   -0.9975415038 delta = 9.44025e-03
  Total integration points = 7430
  Integrated electron density error = -0.000000468244
  iter     4 energy =   -0.9977260917 delta = 2.99357e-03
  Total integration points = 16162
  Integrated electron density error = 0.000001962487
  iter     5 energy =   -0.9977465538 delta = 9.40660e-04
  Total integration points = 16162
  Integrated electron density error = 0.000001980444
  iter     6 energy =   -0.9977487471 delta = 2.93609e-04
  Total integration points = 30362
  Integrated electron density error = -0.000000411391
  iter     7 energy =   -0.9977487059 delta = 9.66870e-05
  Total integration points = 30362
  Integrated electron density error = -0.000000411051
  iter     8 energy =   -0.9977487354 delta = 3.18181e-05
  Total integration points = 30362
  Integrated electron density error = -0.000000410739
  iter     9 energy =   -0.9977487407 delta = 1.05998e-05
  Total integration points = 30362
  Integrated electron density error = -0.000000410680
  iter    10 energy =   -0.9977487417 delta = 3.62250e-06
  Total integration points = 30362
  Integrated electron density error = -0.000000410689
  iter    11 energy =   -0.9977487418 delta = 1.20594e-06
  Total integration points = 30362
  Integrated electron density error = -0.000000410691
  iter    12 energy =   -0.9977487418 delta = 4.00267e-07
  Total integration points = 30362
  Integrated electron density error = -0.000000410691
  iter    13 energy =   -0.9977487418 delta = 1.33141e-07
  Total integration points = 30362
  Integrated electron density error = -0.000000410690
  iter    14 energy =   -0.9977487418 delta = 4.42663e-08
  Total integration points = 30362
  Integrated electron density error = -0.000000410690
  iter    15 energy =   -0.9977487418 delta = 1.47205e-08

  exact = 2.000000
        = 2.000000

  total scf energy =   -0.9977487418

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 8
    ncell = 102675
    ave nsh/cell = 0.724899
    max nsh/cell = 4
  Total integration points = 30362
  Integrated electron density error = -0.000000411839
  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0000000031
       2   H  -0.0000000000  -0.0000000000  -0.0000000031

  Value of the MolecularEnergy:   -0.9977487418


  Gradient of the MolecularEnergy:
      1    0.0000000031

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.895339e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.895339e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000    10.0000000000]
           2     H [    0.0000000000     0.0000000000   -10.0000000000]
        }
      )
      Atomic Masses:
          1.00783    1.00783

      Bonds:
        STRE       s1    19.99999    1    2         H-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 12
      nshell = 8
      nprim  = 12
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    H    0.000000  1.000000 -0.000000
        2    H    0.000000  1.000000 -0.000000

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 2
      nbeta = 0
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

    Functional:
      Standard Density Functional: HFG96
      Sum of Functionals:
        +1.0000000000000000
          Object of type G96XFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         2.58 2.92
  NAO:                        0.02 0.02
  calc:                       2.38 2.73
    compute gradient:         0.43 0.46
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.41 0.44
        grad:                 0.41 0.44
          integrate:          0.18 0.22
          two-body:           0.02 0.01
    vector:                   1.95 2.27
      density:                0.00 0.01
      evals:                  0.01 0.03
      extrap:                 0.08 0.05
      fock:                   1.66 1.97
        integrate:            1.28 1.58
        start thread:         0.00 0.01
        stop thread:          0.00 0.00
  input:                      0.18 0.18
    vector:                   0.01 0.01
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:25:24 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2uhfg966311gssd2h.qci0000644001335200001440000000142410250460760023551 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
uhfg96
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2uhfg96sto3gd2h.in0000644001335200001440000000276510250460760023344 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000    10.000000000000 ]
     H     [     0.000000000000     0.000000000000   -10.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "HFG96"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2uhfg96sto3gd2h.out0000644001335200001440000001452610250460760023543 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:25:24 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    0.0264588624

      iter     1 energy =   -0.9331636991 delta = 8.16497e-01

      exact = 2.000000
            = 2.000000

      total scf energy =   -0.9331636991

  Using symmetric orthogonalization.
  n(SO):             1     0     0     0     0     1     0     0
  Maximum orthogonalization residual = 1
  Minimum orthogonalization residual = 1
  alpha = [ 1 0 0 0 0 1 0 0 ]
  beta  = [ 0 0 0 0 0 0 0 0 ]

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = uscf_dh2uhfg96sto3gd2h
    restart_file  = uscf_dh2uhfg96sto3gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 2
    ncell = 56347
    ave nsh/cell = 0.485509
    max nsh/cell = 1
  nuclear repulsion energy =    0.0264588624

  Total integration points = 2686
  Integrated electron density error = -0.000001622061
  iter     1 energy =   -0.9291462761 delta = 8.16497e-01

  exact = 2.000000
        = 2.000000

  total scf energy =   -0.9291462761

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 2
    ncell = 56347
    ave nsh/cell = 0.485509
    max nsh/cell = 1
  Total integration points = 30362
  Integrated electron density error = -0.000000074600
  Total Gradient:
       1   H  -0.0000000000  -0.0000000000  -0.0000000110
       2   H   0.0000000000   0.0000000000   0.0000000110

  Value of the MolecularEnergy:   -0.9291462761


  Gradient of the MolecularEnergy:
      1   -0.0000000110

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 0.000000e+00 (1.000000e-08) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000    10.0000000000]
           2     H [    0.0000000000     0.0000000000   -10.0000000000]
        }
      )
      Atomic Masses:
          1.00783    1.00783

      Bonds:
        STRE       s1    19.99999    1    2         H-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 2
      nshell = 2
      nprim  = 6
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S) 
        1    H    0.000000  1.000000
        2    H    0.000000  1.000000

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 2
      nbeta = 0
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

    Functional:
      Standard Density Functional: HFG96
      Sum of Functionals:
        +1.0000000000000000
          Object of type G96XFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         0.58 0.61
  NAO:                        0.01 0.01
  calc:                       0.43 0.46
    compute gradient:         0.29 0.31
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.29 0.30
        grad:                 0.29 0.30
          integrate:          0.16 0.18
          two-body:           0.01 0.00
    vector:                   0.14 0.14
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.02
        integrate:            0.01 0.01
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.14 0.15
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.01
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:25:25 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2uhfg96sto3gd2h.qci0000644001335200001440000000142210250460760023477 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
uhfg96
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2uhfk6311gssd2h.in0000644001335200001440000000276510250460760023241 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000    10.000000000000 ]
     H     [     0.000000000000     0.000000000000   -10.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "HFK"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2uhfk6311gssd2h.out0000644001335200001440000002060410250460760023432 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:25:25 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    0.0264588624

      iter     1 energy =   -0.9331636991 delta = 8.16497e-01

      exact = 2.000000
            = 2.000000

      total scf energy =   -0.9331636991

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(SO):             4     0     1     1     0     4     1     1
        Maximum orthogonalization residual = 2.26144
        Minimum orthogonalization residual = 0.109211
        The number of electrons in the projected density = 1.99895

      Projecting the guess density.

        The number of electrons in the guess density = 0
        The number of electrons in the projected density = 0

  alpha = [ 1 0 0 0 0 1 0 0 ]
  beta  = [ 0 0 0 0 0 0 0 0 ]

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = uscf_dh2uhfk6311gssd2h
    restart_file  = uscf_dh2uhfk6311gssd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 8
    ncell = 102675
    ave nsh/cell = 0.724899
    max nsh/cell = 4
  nuclear repulsion energy =    0.0264588624

  Total integration points = 2686
  Integrated electron density error = -0.000003912326
  iter     1 energy =   -0.9443177590 delta = 6.84658e-02
  Total integration points = 2686
  Integrated electron density error = -0.000005854346
  iter     2 energy =   -0.9886353525 delta = 1.52451e-02
  Total integration points = 7430
  Integrated electron density error = -0.000000335263
  iter     3 energy =   -0.9976130806 delta = 9.98679e-03
  Total integration points = 7430
  Integrated electron density error = -0.000000394303
  iter     4 energy =   -0.9993646049 delta = 7.07418e-03
  Total integration points = 7430
  Integrated electron density error = -0.000000408087
  iter     5 energy =   -0.9996064867 delta = 3.27913e-03
  Total integration points = 16162
  Integrated electron density error = 0.000001713235
  iter     6 energy =   -0.9996189396 delta = 7.97327e-04
  Total integration points = 16162
  Integrated electron density error = 0.000001725522
  iter     7 energy =   -0.9996195947 delta = 1.86456e-04
  Total integration points = 30362
  Integrated electron density error = -0.000000356111
  iter     8 energy =   -0.9996196287 delta = 4.26207e-05
  Total integration points = 30362
  Integrated electron density error = -0.000000355720
  iter     9 energy =   -0.9996196305 delta = 9.71236e-06
  Total integration points = 30362
  Integrated electron density error = -0.000000355647
  iter    10 energy =   -0.9996196305 delta = 2.21117e-06
  Total integration points = 30362
  Integrated electron density error = -0.000000355649
  iter    11 energy =   -0.9996196305 delta = 5.03217e-07
  Total integration points = 30362
  Integrated electron density error = -0.000000355648
  iter    12 energy =   -0.9996196305 delta = 1.14509e-07
  Total integration points = 30362
  Integrated electron density error = -0.000000355647
  iter    13 energy =   -0.9996196305 delta = 2.60566e-08

  exact = 2.000000
        = 2.000000

  total scf energy =   -0.9996196305

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 8
    ncell = 102675
    ave nsh/cell = 0.724899
    max nsh/cell = 4
  Total integration points = 30362
  Integrated electron density error = -0.000000356715
  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0000000000
       2   H   0.0000000000   0.0000000000   0.0000000000

  Value of the MolecularEnergy:   -0.9996196305


  Gradient of the MolecularEnergy:
      1   -0.0000000000

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.928458e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.928458e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000    10.0000000000]
           2     H [    0.0000000000     0.0000000000   -10.0000000000]
        }
      )
      Atomic Masses:
          1.00783    1.00783

      Bonds:
        STRE       s1    19.99999    1    2         H-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 12
      nshell = 8
      nprim  = 12
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    H    0.000000  1.000000 -0.000000
        2    H    0.000000  1.000000 -0.000000

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 2
      nbeta = 0
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

    Functional:
      Standard Density Functional: HFK
      Sum of Functionals:
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         1.78 1.89
  NAO:                        0.02 0.02
  calc:                       1.58 1.69
    compute gradient:         0.39 0.39
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.01
      two electron gradient:  0.38 0.38
        grad:                 0.38 0.38
          integrate:          0.16 0.16
          two-body:           0.01 0.01
    vector:                   1.19 1.30
      density:                0.01 0.01
      evals:                  0.03 0.02
      extrap:                 0.03 0.04
      fock:                   0.91 1.01
        integrate:            0.57 0.67
        start thread:         0.01 0.01
        stop thread:          0.00 0.00
  input:                      0.18 0.18
    vector:                   0.02 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:25:27 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2uhfk6311gssd2h.qci0000644001335200001440000000142210250460760023374 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
uhfk
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2uhfksto3gd2h.in0000644001335200001440000000276310250460760023167 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000    10.000000000000 ]
     H     [     0.000000000000     0.000000000000   -10.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "HFK"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2uhfksto3gd2h.out0000644001335200001440000001441410250460760023364 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:25:27 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    0.0264588624

      iter     1 energy =   -0.9331636991 delta = 8.16497e-01

      exact = 2.000000
            = 2.000000

      total scf energy =   -0.9331636991

  Using symmetric orthogonalization.
  n(SO):             1     0     0     0     0     1     0     0
  Maximum orthogonalization residual = 1
  Minimum orthogonalization residual = 1
  alpha = [ 1 0 0 0 0 1 0 0 ]
  beta  = [ 0 0 0 0 0 0 0 0 ]

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = uscf_dh2uhfksto3gd2h
    restart_file  = uscf_dh2uhfksto3gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 2
    ncell = 56347
    ave nsh/cell = 0.485509
    max nsh/cell = 1
  nuclear repulsion energy =    0.0264588624

  Total integration points = 2686
  Integrated electron density error = -0.000001622061
  iter     1 energy =   -0.9331636991 delta = 8.16497e-01

  exact = 2.000000
        = 2.000000

  total scf energy =   -0.9331636991

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 2
    ncell = 56347
    ave nsh/cell = 0.485509
    max nsh/cell = 1
  Total integration points = 30362
  Integrated electron density error = -0.000000074600
  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0000000000
       2   H   0.0000000000   0.0000000000   0.0000000000

  Value of the MolecularEnergy:   -0.9331636991


  Gradient of the MolecularEnergy:
      1   -0.0000000000

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 0.000000e+00 (1.000000e-08) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000    10.0000000000]
           2     H [    0.0000000000     0.0000000000   -10.0000000000]
        }
      )
      Atomic Masses:
          1.00783    1.00783

      Bonds:
        STRE       s1    19.99999    1    2         H-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 2
      nshell = 2
      nprim  = 6
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S) 
        1    H    0.000000  1.000000
        2    H    0.000000  1.000000

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 2
      nbeta = 0
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

    Functional:
      Standard Density Functional: HFK
      Sum of Functionals:
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         0.53 0.57
  NAO:                        0.00 0.00
  calc:                       0.38 0.41
    compute gradient:         0.24 0.27
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.23 0.26
        grad:                 0.23 0.26
          integrate:          0.11 0.14
          two-body:           0.00 0.00
    vector:                   0.14 0.14
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.01
        integrate:            0.01 0.01
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.14 0.15
    vector:                   0.00 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.01
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:25:28 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2uhfksto3gd2h.qci0000644001335200001440000000142010250460777023332 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
uhfk
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2uhfs6311gssd2h.in0000644001335200001440000000276510250460777023261 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000    10.000000000000 ]
     H     [     0.000000000000     0.000000000000   -10.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2uhfs6311gssd2h.out0000644001335200001440000002136110250460777023453 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:25:28 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    0.0264588624

      iter     1 energy =   -0.9331636991 delta = 8.16497e-01

      exact = 2.000000
            = 2.000000

      total scf energy =   -0.9331636991

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(SO):             4     0     1     1     0     4     1     1
        Maximum orthogonalization residual = 2.26144
        Minimum orthogonalization residual = 0.109211
        The number of electrons in the projected density = 1.99895

      Projecting the guess density.

        The number of electrons in the guess density = 0
        The number of electrons in the projected density = 0

  alpha = [ 1 0 0 0 0 1 0 0 ]
  beta  = [ 0 0 0 0 0 0 0 0 ]

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = uscf_dh2uhfs6311gssd2h
    restart_file  = uscf_dh2uhfs6311gssd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 8
    ncell = 102675
    ave nsh/cell = 0.724899
    max nsh/cell = 4
  nuclear repulsion energy =    0.0264588624

  Total integration points = 2686
  Integrated electron density error = -0.000003912326
  iter     1 energy =   -0.8338005537 delta = 6.84658e-02
  Total integration points = 2686
  Integrated electron density error = -0.000009168071
  iter     2 energy =   -0.9102862101 delta = 3.21755e-02
  Total integration points = 2686
  Integrated electron density error = -0.000010898917
  iter     3 energy =   -0.9131530198 delta = 1.07418e-02
  Total integration points = 7430
  Integrated electron density error = -0.000000561284
  iter     4 energy =   -0.9133356334 delta = 2.96164e-03
  Total integration points = 16162
  Integrated electron density error = 0.000002344086
  iter     5 energy =   -0.9133565047 delta = 9.54555e-04
  Total integration points = 16162
  Integrated electron density error = 0.000002364875
  iter     6 energy =   -0.9133589000 delta = 3.13868e-04
  Total integration points = 16162
  Integrated electron density error = 0.000002372909
  iter     7 energy =   -0.9133591763 delta = 1.06004e-04
  Total integration points = 30362
  Integrated electron density error = -0.000000492652
  iter     8 energy =   -0.9133590592 delta = 3.59802e-05
  Total integration points = 30362
  Integrated electron density error = -0.000000492263
  iter     9 energy =   -0.9133590628 delta = 1.21070e-05
  Total integration points = 30362
  Integrated electron density error = -0.000000492246
  iter    10 energy =   -0.9133590632 delta = 4.09164e-06
  Total integration points = 30362
  Integrated electron density error = -0.000000492257
  iter    11 energy =   -0.9133590633 delta = 1.39749e-06
  Total integration points = 30362
  Integrated electron density error = -0.000000492261
  iter    12 energy =   -0.9133590633 delta = 4.81263e-07
  Total integration points = 30362
  Integrated electron density error = -0.000000492261
  iter    13 energy =   -0.9133590633 delta = 1.63386e-07
  Total integration points = 30362
  Integrated electron density error = -0.000000492260
  iter    14 energy =   -0.9133590633 delta = 5.53540e-08
  Total integration points = 30362
  Integrated electron density error = -0.000000492259
  iter    15 energy =   -0.9133590633 delta = 1.88007e-08

  exact = 2.000000
        = 2.000000

  total scf energy =   -0.9133590633

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 8
    ncell = 102675
    ave nsh/cell = 0.724899
    max nsh/cell = 4
  Total integration points = 30362
  Integrated electron density error = -0.000000493452
  Total Gradient:
       1   H  -0.0000000000  -0.0000000000  -0.0000000089
       2   H   0.0000000000   0.0000000000   0.0000000089

  Value of the MolecularEnergy:   -0.9133590633


  Gradient of the MolecularEnergy:
      1   -0.0000000089

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.382401e-09 (1.000000e-08) (computed)
      gradient_accuracy = 6.382401e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000    10.0000000000]
           2     H [    0.0000000000     0.0000000000   -10.0000000000]
        }
      )
      Atomic Masses:
          1.00783    1.00783

      Bonds:
        STRE       s1    19.99999    1    2         H-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 12
      nshell = 8
      nprim  = 12
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    H    0.000000  1.000000  0.000000
        2    H    0.000000  1.000000  0.000000

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 2
      nbeta = 0
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         1.91 2.18
  NAO:                        0.02 0.02
  calc:                       1.71 1.98
    compute gradient:         0.36 0.40
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.01
      two electron gradient:  0.35 0.39
        grad:                 0.35 0.39
          integrate:          0.12 0.17
          two-body:           0.01 0.01
    vector:                   1.35 1.57
      density:                0.01 0.01
      evals:                  0.05 0.03
      extrap:                 0.03 0.05
      fock:                   1.03 1.27
        integrate:            0.67 0.87
        start thread:         0.00 0.01
        stop thread:          0.00 0.00
  input:                      0.18 0.18
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.01
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:25:30 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2uhfs6311gssd2h.qci0000644001335200001440000000142210250460777023414 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
uhfs
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2uhfssto3gd2h.in0000644001335200001440000000276310250460777023207 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000    10.000000000000 ]
     H     [     0.000000000000     0.000000000000   -10.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2uhfssto3gd2h.out0000644001335200001440000001452310250460777023405 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:25:30 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    0.0264588624

      iter     1 energy =   -0.9331636991 delta = 8.16497e-01

      exact = 2.000000
            = 2.000000

      total scf energy =   -0.9331636991

  Using symmetric orthogonalization.
  n(SO):             1     0     0     0     0     1     0     0
  Maximum orthogonalization residual = 1
  Minimum orthogonalization residual = 1
  alpha = [ 1 0 0 0 0 1 0 0 ]
  beta  = [ 0 0 0 0 0 0 0 0 ]

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = uscf_dh2uhfssto3gd2h
    restart_file  = uscf_dh2uhfssto3gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 2
    ncell = 56347
    ave nsh/cell = 0.485509
    max nsh/cell = 1
  nuclear repulsion energy =    0.0264588624

  Total integration points = 2686
  Integrated electron density error = -0.000001622061
  iter     1 energy =   -0.8227580253 delta = 8.16497e-01

  exact = 2.000000
        = 2.000000

  total scf energy =   -0.8227580253

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 2
    ncell = 56347
    ave nsh/cell = 0.485509
    max nsh/cell = 1
  Total integration points = 30362
  Integrated electron density error = -0.000000074600
  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0000000078
       2   H  -0.0000000000  -0.0000000000   0.0000000078

  Value of the MolecularEnergy:   -0.8227580253


  Gradient of the MolecularEnergy:
      1   -0.0000000078

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 0.000000e+00 (1.000000e-08) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000    10.0000000000]
           2     H [    0.0000000000     0.0000000000   -10.0000000000]
        }
      )
      Atomic Masses:
          1.00783    1.00783

      Bonds:
        STRE       s1    19.99999    1    2         H-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 2
      nshell = 2
      nprim  = 6
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S) 
        1    H    0.000000  1.000000
        2    H    0.000000  1.000000

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 2
      nbeta = 0
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         0.53 0.59
  NAO:                        0.00 0.01
  calc:                       0.38 0.43
    compute gradient:         0.25 0.27
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.24 0.26
        grad:                 0.24 0.26
          integrate:          0.12 0.14
          two-body:           0.00 0.00
    vector:                   0.13 0.16
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.04
        integrate:            0.01 0.03
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.14 0.15
    vector:                   0.00 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:25:30 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2uhfssto3gd2h.qci0000644001335200001440000000142010250460777023342 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
uhfs
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2uhfsto3gd2h.in0000644001335200001440000000270410250460777023017 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000    10.000000000000 ]
     H     [     0.000000000000     0.000000000000   -10.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2uhfsto3gd2h.out0000644001335200001440000001264610250460777023226 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:25:30 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    0.0264588624

      iter     1 energy =   -0.9331636991 delta = 8.16497e-01

      exact = 2.000000
            = 2.000000

      total scf energy =   -0.9331636991

  Using symmetric orthogonalization.
  n(SO):             1     0     0     0     0     1     0     0
  Maximum orthogonalization residual = 1
  Minimum orthogonalization residual = 1
  alpha = [ 1 0 0 0 0 1 0 0 ]
  beta  = [ 0 0 0 0 0 0 0 0 ]

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = uscf_dh2uhfsto3gd2h
    restart_file  = uscf_dh2uhfsto3gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    0.0264588624

  iter     1 energy =   -0.9331636991 delta = 8.16497e-01

  exact = 2.000000
        = 2.000000

  total scf energy =   -0.9331636991

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0000000000
       2   H   0.0000000000   0.0000000000   0.0000000000

  Value of the MolecularEnergy:   -0.9331636991


  Gradient of the MolecularEnergy:
      1   -0.0000000000

  Function Parameters:
    value_accuracy    = 0.000000e+00 (1.000000e-08) (computed)
    gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2
    molecule: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000    10.0000000000]
         2     H [    0.0000000000     0.0000000000   -10.0000000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783

    Bonds:
      STRE       s1    19.99999    1    2         H-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 2
    nshell = 2
    nprim  = 6
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S) 
      1    H    0.000000  1.000000
      2    H    0.000000  1.000000

  SCF Parameters:
    maxiter = 100
    density_reset_frequency = 10
    level_shift = 0.250000

  UnrestrictedSCF Parameters:
    charge = 0.0000000000
    nalpha = 2
    nbeta = 0
    alpha = [ 1 0 0 0 0 1 0 0 ]
    beta  = [ 0 0 0 0 0 0 0 0 ]

                               CPU Wall
mpqc:                         0.18 0.18
  NAO:                        0.00 0.00
  calc:                       0.02 0.02
    compute gradient:         0.00 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
    vector:                   0.02 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.15 0.15
    vector:                   0.02 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.01
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:25:31 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2uhfsto3gd2h.qci0000644001335200001440000000141710250460777023165 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
uhf
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2ukmlyp6311gssd2h.in0000644001335200001440000000276710406111425023621 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000    10.000000000000 ]
     H     [     0.000000000000     0.000000000000   -10.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "KMLYP"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2ukmlyp6311gssd2h.out0000644001335200001440000002242210406111425024010 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.1-beta

  Machine:    x86_64-unknown-linux-gnu
  User:       mlleinin@pulsar
  Start Time: Tue Feb 21 01:17:50 2006

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/6-311gSS.kv.
      Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    0.0264588624

      Beginning iterations.  Basis is STO-3G.
                         2 integrals
      iter     1 energy =   -0.9331636991 delta = 8.16497e-01

      exact = 2.000000
            = 2.000000

      total scf energy =   -0.9331636991

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             4     0     1     1     0     4     1     1
        Maximum orthogonalization residual = 2.26144
        Minimum orthogonalization residual = 0.109211
        The number of electrons in the projected density = 1.99895

      Projecting the guess density.

        The number of electrons in the guess density = 0
        The number of electrons in the projected density = 0

  alpha = [ 1 0 0 0 0 1 0 0 ]
  beta  = [ 0 0 0 0 0 0 0 0 ]

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = ./uscf_dh2ukmlyp6311gssd2h
    restart_file  = ./uscf_dh2ukmlyp6311gssd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    0.0264588624

  Beginning iterations.  Basis is 6-311G**.
                   312 integrals
  Total integration points = 2646
  Integrated electron density error = -0.000003912326
  iter     1 energy =   -0.9426117925 delta = 6.84658e-02
                   312 integrals
  Total integration points = 2646
  Integrated electron density error = -0.000006728287
  iter     2 energy =   -0.9965622041 delta = 1.93989e-02
                   312 integrals
  Total integration points = 2646
  Integrated electron density error = -0.000008478063
  iter     3 energy =   -1.0034239343 delta = 1.06520e-02
                   312 integrals
  Total integration points = 7430
  Integrated electron density error = -0.000000453102
  iter     4 energy =   -1.0045421832 delta = 6.28578e-03
                   312 integrals
  Total integration points = 7430
  Integrated electron density error = -0.000000454439
  iter     5 energy =   -1.0046499353 delta = 2.21926e-03
                   312 integrals
  Total integration points = 16026
  Integrated electron density error = 0.000001901648
  iter     6 energy =   -1.0046575752 delta = 6.01331e-04
                   312 integrals
  Total integration points = 16026
  Integrated electron density error = 0.000001912912
  iter     7 energy =   -1.0046581080 delta = 1.60459e-04
                   312 integrals
  Total integration points = 30362
  Integrated electron density error = -0.000000395519
  iter     8 energy =   -1.0046580679 delta = 4.25686e-05
                   312 integrals
  Total integration points = 30362
  Integrated electron density error = -0.000000395134
  iter     9 energy =   -1.0046580706 delta = 1.12674e-05
                   312 integrals
  Total integration points = 30362
  Integrated electron density error = -0.000000395045
  iter    10 energy =   -1.0046580707 delta = 2.97205e-06
                   312 integrals
  Total integration points = 30362
  Integrated electron density error = -0.000000395049
  iter    11 energy =   -1.0046580707 delta = 7.58420e-07
                   312 integrals
  Total integration points = 30362
  Integrated electron density error = -0.000000395049
  iter    12 energy =   -1.0046580707 delta = 2.01833e-07
                   312 integrals
  Total integration points = 30362
  Integrated electron density error = -0.000000395048
  iter    13 energy =   -1.0046580707 delta = 5.36241e-08
                   312 integrals
  Total integration points = 30362
  Integrated electron density error = -0.000000395048
  iter    14 energy =   -1.0046580707 delta = 1.41861e-08

  exact = 2.000000
        = 2.000000

  total scf energy =   -1.0046580707

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 30362
  Integrated electron density error = -0.000000396178
  Total Gradient:
       1   H  -0.0000000000  -0.0000000000  -0.0000000047
       2   H   0.0000000000   0.0000000000   0.0000000047

  Value of the MolecularEnergy:   -1.0046580707


  Gradient of the MolecularEnergy:
      1   -0.0000000047

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 3.747756e-09 (1.000000e-08) (computed)
      gradient_accuracy = 3.747756e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000    10.0000000000]
           2     H [    0.0000000000     0.0000000000   -10.0000000000]
        }
      )
      Atomic Masses:
          1.00783    1.00783

      Bonds:
        STRE       s1    19.99999    1    2         H-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    Electronic basis:
      GaussianBasisSet:
        nbasis = 12
        nshell = 8
        nprim  = 12
        name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    H    0.000000  1.000000  0.000000
        2    H    0.000000  1.000000  0.000000

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 2
      nbeta = 0
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

    Functional:
      Standard Density Functional: KMLYP
      Sum of Functionals:
        +0.5570000000000001 Hartree-Fock Exchange
        +0.4430000000000000
          Object of type SlaterXFunctional
        +0.5520000000000000
          Object of type VWN1LCFunctional
        +0.4480000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         1.61 1.62
  NAO:                        0.01 0.00
  calc:                       1.55 1.56
    compute gradient:         0.22 0.22
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.22 0.22
        grad:                 0.22 0.22
          integrate:          0.17 0.17
          two-body:           0.00 0.00
    vector:                   1.32 1.33
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.00 0.01
      fock:                   1.24 1.25
        integrate:            1.16 1.17
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.05 0.05
    vector:                   0.00 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Tue Feb 21 01:17:52 2006

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2ukmlyp6311gssd2h.qci0000644001335200001440000000142410406111425023754 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
ub3lyp
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2ukmlypsto3gd2h.in0000644001335200001440000000276510406111425023547 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000    10.000000000000 ]
     H     [     0.000000000000     0.000000000000   -10.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "KMLYP"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2ukmlypsto3gd2h.out0000644001335200001440000001513210406111425023740 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.1-beta

  Machine:    x86_64-unknown-linux-gnu
  User:       mlleinin@pulsar
  Start Time: Tue Feb 21 01:17:59 2006

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.
      Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    0.0264588624

      Beginning iterations.  Basis is STO-3G.
                         2 integrals
      iter     1 energy =   -0.9331636991 delta = 8.16497e-01

      exact = 2.000000
            = 2.000000

      total scf energy =   -0.9331636991

  Using symmetric orthogonalization.
  n(basis):             1     0     0     0     0     1     0     0
  Maximum orthogonalization residual = 1
  Minimum orthogonalization residual = 1
  alpha = [ 1 0 0 0 0 1 0 0 ]
  beta  = [ 0 0 0 0 0 0 0 0 ]

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = ./uscf_dh2ukmlypsto3gd2h
    restart_file  = ./uscf_dh2ukmlypsto3gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    0.0264588624

  Beginning iterations.  Basis is STO-3G.
                     2 integrals
  Total integration points = 2646
  Integrated electron density error = -0.000001622061
  iter     1 energy =   -0.9315062013 delta = 8.16497e-01

  exact = 2.000000
        = 2.000000

  total scf energy =   -0.9315062013

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 30362
  Integrated electron density error = -0.000000074600
  Total Gradient:
       1   H  -0.0000000000  -0.0000000000  -0.0000000041
       2   H   0.0000000000   0.0000000000   0.0000000041

  Value of the MolecularEnergy:   -0.9315062013


  Gradient of the MolecularEnergy:
      1   -0.0000000041

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 0.000000e+00 (1.000000e-08) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000    10.0000000000]
           2     H [    0.0000000000     0.0000000000   -10.0000000000]
        }
      )
      Atomic Masses:
          1.00783    1.00783

      Bonds:
        STRE       s1    19.99999    1    2         H-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    Electronic basis:
      GaussianBasisSet:
        nbasis = 2
        nshell = 2
        nprim  = 6
        name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S) 
        1    H    0.000000  1.000000
        2    H    0.000000  1.000000

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 2
      nbeta = 0
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

    Functional:
      Standard Density Functional: KMLYP
      Sum of Functionals:
        +0.5570000000000001 Hartree-Fock Exchange
        +0.4430000000000000
          Object of type SlaterXFunctional
        +0.5520000000000000
          Object of type VWN1LCFunctional
        +0.4480000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         0.27 0.27
  NAO:                        0.00 0.00
  calc:                       0.22 0.23
    compute gradient:         0.18 0.18
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.18 0.18
        grad:                 0.18 0.18
          integrate:          0.15 0.15
          two-body:           0.00 0.00
    vector:                   0.04 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        integrate:            0.01 0.01
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.04 0.04
    vector:                   0.00 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Tue Feb 21 01:18:00 2006

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2ukmlypsto3gd2h.qci0000644001335200001440000000142210406111425023702 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
ub3lyp
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2upbe6311gssd2h.in0000644001335200001440000000276510250460777023247 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000    10.000000000000 ]
     H     [     0.000000000000     0.000000000000   -10.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "PBE"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2upbe6311gssd2h.out0000644001335200001440000002146310250460777023444 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:25:31 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    0.0264588624

      iter     1 energy =   -0.9331636991 delta = 8.16497e-01

      exact = 2.000000
            = 2.000000

      total scf energy =   -0.9331636991

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(SO):             4     0     1     1     0     4     1     1
        Maximum orthogonalization residual = 2.26144
        Minimum orthogonalization residual = 0.109211
        The number of electrons in the projected density = 1.99895

      Projecting the guess density.

        The number of electrons in the guess density = 0
        The number of electrons in the projected density = 0

  alpha = [ 1 0 0 0 0 1 0 0 ]
  beta  = [ 0 0 0 0 0 0 0 0 ]

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = uscf_dh2upbe6311gssd2h
    restart_file  = uscf_dh2upbe6311gssd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 8
    ncell = 102675
    ave nsh/cell = 0.724899
    max nsh/cell = 4
  nuclear repulsion energy =    0.0264588624

  Total integration points = 2686
  Integrated electron density error = -0.000003912326
  iter     1 energy =   -0.9396484347 delta = 6.84658e-02
  Total integration points = 2686
  Integrated electron density error = -0.000008544303
  iter     2 energy =   -0.9973245168 delta = 2.88347e-02
  Total integration points = 7430
  Integrated electron density error = -0.000000481867
  iter     3 energy =   -0.9991313247 delta = 7.91323e-03
  Total integration points = 7430
  Integrated electron density error = -0.000000477292
  iter     4 energy =   -0.9992257334 delta = 1.94701e-03
  Total integration points = 16162
  Integrated electron density error = 0.000002004113
  iter     5 energy =   -0.9992363853 delta = 6.47290e-04
  Total integration points = 16162
  Integrated electron density error = 0.000002017581
  iter     6 energy =   -0.9992375807 delta = 2.12938e-04
  Total integration points = 30362
  Integrated electron density error = -0.000000418585
  iter     7 energy =   -0.9992375130 delta = 7.11087e-05
  Total integration points = 30362
  Integrated electron density error = -0.000000418197
  iter     8 energy =   -0.9992375281 delta = 2.36301e-05
  Total integration points = 30362
  Integrated electron density error = -0.000000417987
  iter     9 energy =   -0.9992375298 delta = 7.97879e-06
  Total integration points = 30362
  Integrated electron density error = -0.000000418002
  iter    10 energy =   -0.9992375300 delta = 2.75976e-06
  Total integration points = 30362
  Integrated electron density error = -0.000000418008
  iter    11 energy =   -0.9992375301 delta = 9.29340e-07
  Total integration points = 30362
  Integrated electron density error = -0.000000418010
  iter    12 energy =   -0.9992375301 delta = 3.12265e-07
  Total integration points = 30362
  Integrated electron density error = -0.000000418009
  iter    13 energy =   -0.9992375301 delta = 1.05047e-07
  Total integration points = 30362
  Integrated electron density error = -0.000000418009
  iter    14 energy =   -0.9992375301 delta = 3.53141e-08
  Total integration points = 30362
  Integrated electron density error = -0.000000418008
  iter    15 energy =   -0.9992375301 delta = 1.18793e-08

  exact = 2.000000
        = 2.000000

  total scf energy =   -0.9992375301

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 8
    ncell = 102675
    ave nsh/cell = 0.724899
    max nsh/cell = 4
  Total integration points = 30362
  Integrated electron density error = -0.000000419174
  Total Gradient:
       1   H  -0.0000000000  -0.0000000000  -0.0000000111
       2   H   0.0000000000   0.0000000000   0.0000000111

  Value of the MolecularEnergy:   -0.9992375301


  Gradient of the MolecularEnergy:
      1   -0.0000000111

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 3.996282e-09 (1.000000e-08) (computed)
      gradient_accuracy = 3.996282e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000    10.0000000000]
           2     H [    0.0000000000     0.0000000000   -10.0000000000]
        }
      )
      Atomic Masses:
          1.00783    1.00783

      Bonds:
        STRE       s1    19.99999    1    2         H-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 12
      nshell = 8
      nprim  = 12
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    H    0.000000  1.000000 -0.000000
        2    H    0.000000  1.000000 -0.000000

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 2
      nbeta = 0
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

    Functional:
      Standard Density Functional: PBE
      Sum of Functionals:
        +1.0000000000000000
          Object of type PBEXFunctional
        +1.0000000000000000
          Object of type PBECFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         8.75 9.98
  NAO:                        0.01 0.01
  calc:                       8.55 9.79
    compute gradient:         0.96 1.05
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.01
      two electron gradient:  0.95 1.03
        grad:                 0.95 1.03
          integrate:          0.72 0.81
          two-body:           0.01 0.01
    vector:                   7.59 8.74
      density:                0.01 0.01
      evals:                  0.02 0.03
      extrap:                 0.05 0.05
      fock:                   7.27 8.43
        integrate:            6.89 8.04
        start thread:         0.02 0.01
        stop thread:          0.00 0.00
  input:                      0.19 0.18
    vector:                   0.02 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:25:41 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2upbe6311gssd2h.qci0000644001335200001440000000142210250460777023402 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
upbe
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2upbesto3gd2h.in0000644001335200001440000000276310250460777023175 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000    10.000000000000 ]
     H     [     0.000000000000     0.000000000000   -10.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "PBE"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2upbesto3gd2h.out0000644001335200001440000001462410250460777023375 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:25:41 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    0.0264588624

      iter     1 energy =   -0.9331636991 delta = 8.16497e-01

      exact = 2.000000
            = 2.000000

      total scf energy =   -0.9331636991

  Using symmetric orthogonalization.
  n(SO):             1     0     0     0     0     1     0     0
  Maximum orthogonalization residual = 1
  Minimum orthogonalization residual = 1
  alpha = [ 1 0 0 0 0 1 0 0 ]
  beta  = [ 0 0 0 0 0 0 0 0 ]

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = uscf_dh2upbesto3gd2h
    restart_file  = uscf_dh2upbesto3gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 2
    ncell = 56347
    ave nsh/cell = 0.485509
    max nsh/cell = 1
  nuclear repulsion energy =    0.0264588624

  Total integration points = 2686
  Integrated electron density error = -0.000001622061
  iter     1 energy =   -0.9287515269 delta = 8.16497e-01

  exact = 2.000000
        = 2.000000

  total scf energy =   -0.9287515269

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 2
    ncell = 56347
    ave nsh/cell = 0.485509
    max nsh/cell = 1
  Total integration points = 30362
  Integrated electron density error = -0.000000074600
  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0000000093
       2   H  -0.0000000000  -0.0000000000   0.0000000093

  Value of the MolecularEnergy:   -0.9287515269


  Gradient of the MolecularEnergy:
      1   -0.0000000093

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 0.000000e+00 (1.000000e-08) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000    10.0000000000]
           2     H [    0.0000000000     0.0000000000   -10.0000000000]
        }
      )
      Atomic Masses:
          1.00783    1.00783

      Bonds:
        STRE       s1    19.99999    1    2         H-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 2
      nshell = 2
      nprim  = 6
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S) 
        1    H    0.000000  1.000000
        2    H    0.000000  1.000000

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 2
      nbeta = 0
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

    Functional:
      Standard Density Functional: PBE
      Sum of Functionals:
        +1.0000000000000000
          Object of type PBEXFunctional
        +1.0000000000000000
          Object of type PBECFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         1.12 1.23
  NAO:                        0.00 0.00
  calc:                       0.98 1.08
    compute gradient:         0.80 0.88
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.79 0.88
        grad:                 0.79 0.88
          integrate:          0.66 0.75
          two-body:           0.00 0.00
    vector:                   0.18 0.19
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.05 0.07
        integrate:            0.05 0.06
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.14 0.15
    vector:                   0.00 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:25:42 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2upbesto3gd2h.qci0000644001335200001440000000142010250460777023330 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
upbe
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2upw916311gssd2h.in0000644001335200001440000000276610250460777023302 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000    10.000000000000 ]
     H     [     0.000000000000     0.000000000000   -10.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "PW91"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2upw916311gssd2h.out0000644001335200001440000002156010250460777023474 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:25:42 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    0.0264588624

      iter     1 energy =   -0.9331636991 delta = 8.16497e-01

      exact = 2.000000
            = 2.000000

      total scf energy =   -0.9331636991

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(SO):             4     0     1     1     0     4     1     1
        Maximum orthogonalization residual = 2.26144
        Minimum orthogonalization residual = 0.109211
        The number of electrons in the projected density = 1.99895

      Projecting the guess density.

        The number of electrons in the guess density = 0
        The number of electrons in the projected density = 0

  alpha = [ 1 0 0 0 0 1 0 0 ]
  beta  = [ 0 0 0 0 0 0 0 0 ]

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = uscf_dh2upw916311gssd2h
    restart_file  = uscf_dh2upw916311gssd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 8
    ncell = 102675
    ave nsh/cell = 0.724899
    max nsh/cell = 4
  nuclear repulsion energy =    0.0264588624

  Total integration points = 2686
  Integrated electron density error = -0.000003912326
  iter     1 energy =   -0.9433356986 delta = 6.84658e-02
  Total integration points = 2686
  Integrated electron density error = -0.000008621476
  iter     2 energy =   -1.0006808327 delta = 2.92790e-02
  Total integration points = 7430
  Integrated electron density error = -0.000000478714
  iter     3 energy =   -1.0022358300 delta = 7.12267e-03
  Total integration points = 7430
  Integrated electron density error = -0.000000472386
  iter     4 energy =   -1.0023136794 delta = 1.68413e-03
  Total integration points = 16162
  Integrated electron density error = 0.000001983702
  iter     5 energy =   -1.0023228970 delta = 5.88092e-04
  Total integration points = 16162
  Integrated electron density error = 0.000001995723
  iter     6 energy =   -1.0023238744 delta = 1.89869e-04
  Total integration points = 30362
  Integrated electron density error = -0.000000413796
  iter     7 energy =   -1.0023237931 delta = 6.54097e-05
  Total integration points = 30362
  Integrated electron density error = -0.000000413424
  iter     8 energy =   -1.0023238059 delta = 2.16290e-05
  Total integration points = 30362
  Integrated electron density error = -0.000000413220
  iter     9 energy =   -1.0023238073 delta = 7.31469e-06
  Total integration points = 30362
  Integrated electron density error = -0.000000413240
  iter    10 energy =   -1.0023238075 delta = 2.47279e-06
  Total integration points = 30362
  Integrated electron density error = -0.000000413246
  iter    11 energy =   -1.0023238075 delta = 8.29440e-07
  Total integration points = 30362
  Integrated electron density error = -0.000000413247
  iter    12 energy =   -1.0023238075 delta = 2.78605e-07
  Total integration points = 30362
  Integrated electron density error = -0.000000413247
  iter    13 energy =   -1.0023238075 delta = 9.35911e-08
  Total integration points = 30362
  Integrated electron density error = -0.000000413247
  iter    14 energy =   -1.0023238075 delta = 3.14362e-08
  Total integration points = 30362
  Integrated electron density error = -0.000000413246
  iter    15 energy =   -1.0023238075 delta = 1.05602e-08

  exact = 2.000000
        = 2.000000

  total scf energy =   -1.0023238075

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 8
    ncell = 102675
    ave nsh/cell = 0.724899
    max nsh/cell = 4
  Total integration points = 30362
  Integrated electron density error = -0.000000414402
  Total Gradient:
       1   H  -0.0000000000  -0.0000000000  -0.0000000107
       2   H   0.0000000000   0.0000000000   0.0000000107

  Value of the MolecularEnergy:   -1.0023238075


  Gradient of the MolecularEnergy:
      1   -0.0000000107

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 3.547451e-09 (1.000000e-08) (computed)
      gradient_accuracy = 3.547451e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000    10.0000000000]
           2     H [    0.0000000000     0.0000000000   -10.0000000000]
        }
      )
      Atomic Masses:
          1.00783    1.00783

      Bonds:
        STRE       s1    19.99999    1    2         H-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 12
      nshell = 8
      nprim  = 12
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    H    0.000000  1.000000  0.000000
        2    H    0.000000  1.000000  0.000000

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 2
      nbeta = 0
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

    Functional:
      Standard Density Functional: PW91
      Sum of Functionals:
        +1.0000000000000000
          Object of type PW91XFunctional
        +1.0000000000000000
          Object of type PW91CFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         19.45 21.65
  NAO:                         0.02  0.02
  calc:                       19.25 21.45
    compute gradient:          1.83  2.07
      nuc rep:                 0.00  0.00
      one electron gradient:   0.01  0.01
      overlap gradient:        0.01  0.01
      two electron gradient:   1.81  2.06
        grad:                  1.81  2.06
          integrate:           1.59  1.84
          two-body:            0.01  0.01
    vector:                   17.42 19.38
      density:                 0.02  0.01
      evals:                   0.02  0.03
      extrap:                  0.06  0.05
      fock:                   17.10 19.07
        integrate:            16.76 18.69
        start thread:          0.01  0.01
        stop thread:           0.00  0.00
  input:                       0.18  0.18
    vector:                    0.00  0.01
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.00
      fock:                    0.00  0.01
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sun Apr  7 06:26:04 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2upw916311gssd2h.qci0000644001335200001440000000142310250460777023435 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
upw91
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2upw91sto3gd2h.in0000644001335200001440000000276410250460777023230 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000    10.000000000000 ]
     H     [     0.000000000000     0.000000000000   -10.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "PW91"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2upw91sto3gd2h.out0000644001335200001440000001463110250460777023425 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:26:04 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    0.0264588624

      iter     1 energy =   -0.9331636991 delta = 8.16497e-01

      exact = 2.000000
            = 2.000000

      total scf energy =   -0.9331636991

  Using symmetric orthogonalization.
  n(SO):             1     0     0     0     0     1     0     0
  Maximum orthogonalization residual = 1
  Minimum orthogonalization residual = 1
  alpha = [ 1 0 0 0 0 1 0 0 ]
  beta  = [ 0 0 0 0 0 0 0 0 ]

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = uscf_dh2upw91sto3gd2h
    restart_file  = uscf_dh2upw91sto3gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 2
    ncell = 56347
    ave nsh/cell = 0.485509
    max nsh/cell = 1
  nuclear repulsion energy =    0.0264588624

  Total integration points = 2686
  Integrated electron density error = -0.000001622061
  iter     1 energy =   -0.9326042432 delta = 8.16497e-01

  exact = 2.000000
        = 2.000000

  total scf energy =   -0.9326042432

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 2
    ncell = 56347
    ave nsh/cell = 0.485509
    max nsh/cell = 1
  Total integration points = 30362
  Integrated electron density error = -0.000000074600
  Total Gradient:
       1   H  -0.0000000000  -0.0000000000  -0.0000000091
       2   H   0.0000000000   0.0000000000   0.0000000091

  Value of the MolecularEnergy:   -0.9326042432


  Gradient of the MolecularEnergy:
      1   -0.0000000091

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 0.000000e+00 (1.000000e-08) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000    10.0000000000]
           2     H [    0.0000000000     0.0000000000   -10.0000000000]
        }
      )
      Atomic Masses:
          1.00783    1.00783

      Bonds:
        STRE       s1    19.99999    1    2         H-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 2
      nshell = 2
      nprim  = 6
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S) 
        1    H    0.000000  1.000000
        2    H    0.000000  1.000000

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 2
      nbeta = 0
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

    Functional:
      Standard Density Functional: PW91
      Sum of Functionals:
        +1.0000000000000000
          Object of type PW91XFunctional
        +1.0000000000000000
          Object of type PW91CFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         2.03 2.36
  NAO:                        0.00 0.01
  calc:                       1.88 2.19
    compute gradient:         1.60 1.91
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  1.60 1.90
        grad:                 1.60 1.90
          integrate:          1.46 1.78
          two-body:           0.01 0.00
    vector:                   0.28 0.28
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.15 0.15
        integrate:            0.14 0.14
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.15 0.15
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.00
        start thread:         0.01 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:26:06 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2upw91sto3gd2h.qci0000644001335200001440000000142110250460777023363 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
upw91
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2uspz816311gssd2h.in0000644001335200001440000000276710250460777023470 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000    10.000000000000 ]
     H     [     0.000000000000     0.000000000000   -10.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "SPZ81"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2uspz816311gssd2h.out0000644001335200001440000002147510250460777023666 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:26:06 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    0.0264588624

      iter     1 energy =   -0.9331636991 delta = 8.16497e-01

      exact = 2.000000
            = 2.000000

      total scf energy =   -0.9331636991

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(SO):             4     0     1     1     0     4     1     1
        Maximum orthogonalization residual = 2.26144
        Minimum orthogonalization residual = 0.109211
        The number of electrons in the projected density = 1.99895

      Projecting the guess density.

        The number of electrons in the guess density = 0
        The number of electrons in the projected density = 0

  alpha = [ 1 0 0 0 0 1 0 0 ]
  beta  = [ 0 0 0 0 0 0 0 0 ]

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = uscf_dh2uspz816311gssd2h
    restart_file  = uscf_dh2uspz816311gssd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 8
    ncell = 102675
    ave nsh/cell = 0.724899
    max nsh/cell = 4
  nuclear repulsion energy =    0.0264588624

  Total integration points = 2686
  Integrated electron density error = -0.000003912326
  iter     1 energy =   -0.8827715105 delta = 6.84658e-02
  Total integration points = 2686
  Integrated electron density error = -0.000008794448
  iter     2 energy =   -0.9540861783 delta = 3.01807e-02
  Total integration points = 2686
  Integrated electron density error = -0.000010439933
  iter     3 energy =   -0.9568444249 delta = 1.02642e-02
  Total integration points = 7430
  Integrated electron density error = -0.000000529633
  iter     4 energy =   -0.9570316242 delta = 2.97096e-03
  Total integration points = 16162
  Integrated electron density error = 0.000002214970
  iter     5 energy =   -0.9570525826 delta = 9.52362e-04
  Total integration points = 16162
  Integrated electron density error = 0.000002234973
  iter     6 energy =   -0.9570549377 delta = 3.10144e-04
  Total integration points = 16162
  Integrated electron density error = 0.000002242624
  iter     7 energy =   -0.9570552045 delta = 1.03766e-04
  Total integration points = 30362
  Integrated electron density error = -0.000000464961
  iter     8 energy =   -0.9570550711 delta = 3.49096e-05
  Total integration points = 30362
  Integrated electron density error = -0.000000464577
  iter     9 energy =   -0.9570550744 delta = 1.16317e-05
  Total integration points = 30362
  Integrated electron density error = -0.000000464561
  iter    10 energy =   -0.9570550748 delta = 3.88960e-06
  Total integration points = 30362
  Integrated electron density error = -0.000000464571
  iter    11 energy =   -0.9570550748 delta = 1.31272e-06
  Total integration points = 30362
  Integrated electron density error = -0.000000464574
  iter    12 energy =   -0.9570550749 delta = 4.51276e-07
  Total integration points = 30362
  Integrated electron density error = -0.000000464574
  iter    13 energy =   -0.9570550749 delta = 1.51792e-07
  Total integration points = 30362
  Integrated electron density error = -0.000000464573
  iter    14 energy =   -0.9570550749 delta = 5.09374e-08
  Total integration points = 30362
  Integrated electron density error = -0.000000464573
  iter    15 energy =   -0.9570550749 delta = 1.71460e-08

  exact = 2.000000
        = 2.000000

  total scf energy =   -0.9570550749

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 8
    ncell = 102675
    ave nsh/cell = 0.724899
    max nsh/cell = 4
  Total integration points = 30362
  Integrated electron density error = -0.000000465762
  Total Gradient:
       1   H  -0.0000000000  -0.0000000000  -0.0000000097
       2   H   0.0000000000   0.0000000000   0.0000000097

  Value of the MolecularEnergy:   -0.9570550749


  Gradient of the MolecularEnergy:
      1   -0.0000000097

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.768292e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.768292e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000    10.0000000000]
           2     H [    0.0000000000     0.0000000000   -10.0000000000]
        }
      )
      Atomic Masses:
          1.00783    1.00783

      Bonds:
        STRE       s1    19.99999    1    2         H-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 12
      nshell = 8
      nprim  = 12
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    H    0.000000  1.000000  0.000000
        2    H    0.000000  1.000000  0.000000

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 2
      nbeta = 0
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

    Functional:
      Standard Density Functional: SPZ81
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type PZ81LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         2.48 2.74
  NAO:                        0.02 0.01
  calc:                       2.29 2.54
    compute gradient:         0.41 0.45
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.01
      two electron gradient:  0.40 0.44
        grad:                 0.40 0.44
          integrate:          0.18 0.21
          two-body:           0.02 0.01
    vector:                   1.87 2.09
      density:                0.00 0.01
      evals:                  0.03 0.03
      extrap:                 0.09 0.05
      fock:                   1.54 1.78
        integrate:            1.20 1.39
        start thread:         0.00 0.01
        stop thread:          0.00 0.00
  input:                      0.17 0.18
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.01
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:26:09 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2uspz816311gssd2h.qci0000644001335200001440000000142410250460777023623 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
uspz81
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2uspz81sto3gd2h.in0000644001335200001440000000276510250460777023416 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000    10.000000000000 ]
     H     [     0.000000000000     0.000000000000   -10.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "SPZ81"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2uspz81sto3gd2h.out0000644001335200001440000001463710250460777023620 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:26:09 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    0.0264588624

      iter     1 energy =   -0.9331636991 delta = 8.16497e-01

      exact = 2.000000
            = 2.000000

      total scf energy =   -0.9331636991

  Using symmetric orthogonalization.
  n(SO):             1     0     0     0     0     1     0     0
  Maximum orthogonalization residual = 1
  Minimum orthogonalization residual = 1
  alpha = [ 1 0 0 0 0 1 0 0 ]
  beta  = [ 0 0 0 0 0 0 0 0 ]

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = uscf_dh2uspz81sto3gd2h
    restart_file  = uscf_dh2uspz81sto3gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 2
    ncell = 56347
    ave nsh/cell = 0.485509
    max nsh/cell = 1
  nuclear repulsion energy =    0.0264588624

  Total integration points = 2686
  Integrated electron density error = -0.000001622061
  iter     1 energy =   -0.8717252798 delta = 8.16497e-01

  exact = 2.000000
        = 2.000000

  total scf energy =   -0.8717252798

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 2
    ncell = 56347
    ave nsh/cell = 0.485509
    max nsh/cell = 1
  Total integration points = 30362
  Integrated electron density error = -0.000000074600
  Total Gradient:
       1   H  -0.0000000000  -0.0000000000  -0.0000000085
       2   H   0.0000000000   0.0000000000   0.0000000085

  Value of the MolecularEnergy:   -0.8717252798


  Gradient of the MolecularEnergy:
      1   -0.0000000085

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 0.000000e+00 (1.000000e-08) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000    10.0000000000]
           2     H [    0.0000000000     0.0000000000   -10.0000000000]
        }
      )
      Atomic Masses:
          1.00783    1.00783

      Bonds:
        STRE       s1    19.99999    1    2         H-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 2
      nshell = 2
      nprim  = 6
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S) 
        1    H    0.000000  1.000000
        2    H    0.000000  1.000000

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 2
      nbeta = 0
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

    Functional:
      Standard Density Functional: SPZ81
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type PZ81LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         0.59 0.61
  NAO:                        0.00 0.00
  calc:                       0.42 0.46
    compute gradient:         0.30 0.31
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.29 0.31
        grad:                 0.29 0.31
          integrate:          0.16 0.18
          two-body:           0.00 0.00
    vector:                   0.12 0.14
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.02
        integrate:            0.01 0.01
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.16 0.15
    vector:                   0.02 0.01
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:26:09 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2uspz81sto3gd2h.qci0000644001335200001440000000142210250460777023551 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
uspz81
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2uxalpha6311gssd2h.in0000644001335200001440000000277010250460777023752 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000    10.000000000000 ]
     H     [     0.000000000000     0.000000000000   -10.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "XALPHA"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2uxalpha6311gssd2h.out0000644001335200001440000002140010250460777024142 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:26:10 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    0.0264588624

      iter     1 energy =   -0.9331636991 delta = 8.16497e-01

      exact = 2.000000
            = 2.000000

      total scf energy =   -0.9331636991

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(SO):             4     0     1     1     0     4     1     1
        Maximum orthogonalization residual = 2.26144
        Minimum orthogonalization residual = 0.109211
        The number of electrons in the projected density = 1.99895

      Projecting the guess density.

        The number of electrons in the guess density = 0
        The number of electrons in the projected density = 0

  alpha = [ 1 0 0 0 0 1 0 0 ]
  beta  = [ 0 0 0 0 0 0 0 0 ]

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = uscf_dh2uxalpha6311gssd2h
    restart_file  = uscf_dh2uxalpha6311gssd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 8
    ncell = 102675
    ave nsh/cell = 0.724899
    max nsh/cell = 4
  nuclear repulsion energy =    0.0264588624

  Total integration points = 2686
  Integrated electron density error = -0.000003912326
  iter     1 energy =   -0.8670009734 delta = 6.84658e-02
  Total integration points = 2686
  Integrated electron density error = -0.000008721140
  iter     2 energy =   -0.9360496694 delta = 2.97806e-02
  Total integration points = 2686
  Integrated electron density error = -0.000010346223
  iter     3 energy =   -0.9387939588 delta = 1.01111e-02
  Total integration points = 7430
  Integrated electron density error = -0.000000523406
  iter     4 energy =   -0.9389819568 delta = 2.94509e-03
  Total integration points = 16162
  Integrated electron density error = 0.000002189674
  iter     5 energy =   -0.9390029876 delta = 9.50173e-04
  Total integration points = 16162
  Integrated electron density error = 0.000002209654
  iter     6 energy =   -0.9390053582 delta = 3.10596e-04
  Total integration points = 16162
  Integrated electron density error = 0.000002217265
  iter     7 energy =   -0.9390056269 delta = 1.03983e-04
  Total integration points = 30362
  Integrated electron density error = -0.000000459603
  iter     8 energy =   -0.9390055146 delta = 3.49922e-05
  Total integration points = 30362
  Integrated electron density error = -0.000000459252
  iter     9 energy =   -0.9390055180 delta = 1.16714e-05
  Total integration points = 30362
  Integrated electron density error = -0.000000459208
  iter    10 energy =   -0.9390055183 delta = 3.90949e-06
  Total integration points = 30362
  Integrated electron density error = -0.000000459218
  iter    11 energy =   -0.9390055184 delta = 1.32302e-06
  Total integration points = 30362
  Integrated electron density error = -0.000000459221
  iter    12 energy =   -0.9390055184 delta = 4.52081e-07
  Total integration points = 30362
  Integrated electron density error = -0.000000459221
  iter    13 energy =   -0.9390055184 delta = 1.52137e-07
  Total integration points = 30362
  Integrated electron density error = -0.000000459220
  iter    14 energy =   -0.9390055184 delta = 5.11105e-08
  Total integration points = 30362
  Integrated electron density error = -0.000000459220
  iter    15 energy =   -0.9390055184 delta = 1.72085e-08

  exact = 2.000000
        = 2.000000

  total scf energy =   -0.9390055184

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 8
    ncell = 102675
    ave nsh/cell = 0.724899
    max nsh/cell = 4
  Total integration points = 30362
  Integrated electron density error = -0.000000460427
  Total Gradient:
       1   H  -0.0000000000  -0.0000000000  -0.0000000092
       2   H   0.0000000000   0.0000000000   0.0000000092

  Value of the MolecularEnergy:   -0.9390055184


  Gradient of the MolecularEnergy:
      1   -0.0000000092

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.792348e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.792348e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000    10.0000000000]
           2     H [    0.0000000000     0.0000000000   -10.0000000000]
        }
      )
      Atomic Masses:
          1.00783    1.00783

      Bonds:
        STRE       s1    19.99999    1    2         H-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 12
      nshell = 8
      nprim  = 12
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    H    0.000000  1.000000 -0.000000
        2    H    0.000000  1.000000 -0.000000

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 2
      nbeta = 0
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

    Functional:
      Standard Density Functional: XALPHA
      Sum of Functionals:
        +1.0000000000000000
          XalphaFunctional: alpha =   0.70000000
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         1.99 2.11
  NAO:                        0.01 0.02
  calc:                       1.81 1.92
    compute gradient:         0.37 0.40
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.35 0.38
        grad:                 0.35 0.38
          integrate:          0.14 0.16
          two-body:           0.00 0.01
    vector:                   1.43 1.52
      density:                0.00 0.01
      evals:                  0.01 0.03
      extrap:                 0.06 0.05
      fock:                   1.15 1.22
        integrate:            0.71 0.83
        start thread:         0.02 0.01
        stop thread:          0.00 0.00
  input:                      0.17 0.18
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.01
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:26:12 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2uxalpha6311gssd2h.qci0000644001335200001440000000142510250460777024114 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
uxalpha
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2uxalphasto3gd2h.in0000644001335200001440000000276610250460777023707 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = D2H
  unit = angstrom
  { atoms geometry } = {
     H     [     0.000000000000     0.000000000000    10.000000000000 ]
     H     [     0.000000000000     0.000000000000   -10.000000000000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 3
    print_npa = yes
    functional: name = "XALPHA"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 3
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2uxalphasto3gd2h.out0000644001335200001440000001454210250460777024103 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:26:12 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    0.0264588624

      iter     1 energy =   -0.9331636991 delta = 8.16497e-01

      exact = 2.000000
            = 2.000000

      total scf energy =   -0.9331636991

  Using symmetric orthogonalization.
  n(SO):             1     0     0     0     0     1     0     0
  Maximum orthogonalization residual = 1
  Minimum orthogonalization residual = 1
  alpha = [ 1 0 0 0 0 1 0 0 ]
  beta  = [ 0 0 0 0 0 0 0 0 ]

  Molecular formula H2

  MPQC options:
    matrixkit     = 
    filename      = uscf_dh2uxalphasto3gd2h
    restart_file  = uscf_dh2uxalphasto3gd2h.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 2
    ncell = 56347
    ave nsh/cell = 0.485509
    max nsh/cell = 1
  nuclear repulsion energy =    0.0264588624

  Total integration points = 2686
  Integrated electron density error = -0.000001622061
  iter     1 energy =   -0.8559680389 delta = 8.16497e-01

  exact = 2.000000
        = 2.000000

  total scf energy =   -0.8559680389

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 2
    ncell = 56347
    ave nsh/cell = 0.485509
    max nsh/cell = 1
  Total integration points = 30362
  Integrated electron density error = -0.000000074600
  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0000000082
       2   H  -0.0000000000  -0.0000000000   0.0000000082

  Value of the MolecularEnergy:   -0.8559680389


  Gradient of the MolecularEnergy:
      1   -0.0000000082

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 0.000000e+00 (1.000000e-08) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2
      molecule: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000    10.0000000000]
           2     H [    0.0000000000     0.0000000000   -10.0000000000]
        }
      )
      Atomic Masses:
          1.00783    1.00783

      Bonds:
        STRE       s1    19.99999    1    2         H-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 2
      nshell = 2
      nprim  = 6
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S) 
        1    H    0.000000  1.000000
        2    H    0.000000  1.000000

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 2
      nbeta = 0
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

    Functional:
      Standard Density Functional: XALPHA
      Sum of Functionals:
        +1.0000000000000000
          XalphaFunctional: alpha =   0.70000000
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         0.55 0.56
  NAO:                        0.01 0.00
  calc:                       0.39 0.40
    compute gradient:         0.25 0.26
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.24 0.26
        grad:                 0.24 0.26
          integrate:          0.11 0.13
          two-body:           0.00 0.00
    vector:                   0.13 0.14
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        integrate:            0.00 0.01
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.15 0.15
    vector:                   0.02 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:26:12 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_dh2uxalphasto3gd2h.qci0000644001335200001440000000142310250460777024042 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
uxalpha
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
3
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
d2h
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oub3lyp6311gssc2v.in0000644001335200001440000000307710250460777023557 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "B3LYP"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oub3lyp6311gssc2v.out0000644001335200001440000002376410250460777023765 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:26:12 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      exact = 0.000000
            = 0.000000

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 4.99569

      Projecting the guess density.

        The number of electrons in the guess density = 5
        The number of electrons in the projected density = 4.99569

  alpha = [ 3 0 1 1 ]
  beta  = [ 3 0 1 1 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = uscf_h2oub3lyp6311gssc2v
    restart_file  = uscf_h2oub3lyp6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000218405554
  iter     1 energy =  -76.0909757328 delta = 9.87876e-02
  Total integration points = 4049
  Integrated electron density error = -0.000217692666
  iter     2 energy =  -76.4370509143 delta = 4.02150e-02
  Total integration points = 11317
  Integrated electron density error = -0.000009086281
  iter     3 energy =  -76.4452189598 delta = 6.63649e-03
  Total integration points = 11317
  Integrated electron density error = -0.000007525890
  iter     4 energy =  -76.4462273777 delta = 2.68370e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004406883
  iter     5 energy =  -76.4466720380 delta = 9.46596e-04
  Total integration points = 24639
  Integrated electron density error = -0.000004411246
  iter     6 energy =  -76.4466981405 delta = 3.45380e-04
  Total integration points = 24639
  Integrated electron density error = -0.000004414216
  iter     7 energy =  -76.4467001269 delta = 1.16618e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000536421
  iter     8 energy =  -76.4467007965 delta = 4.53598e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000536379
  iter     9 energy =  -76.4467008460 delta = 1.80187e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000536300
  iter    10 energy =  -76.4467008555 delta = 7.79599e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000536299
  iter    11 energy =  -76.4467008845 delta = 3.15031e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000536306
  iter    12 energy =  -76.4467008847 delta = 1.20750e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000536304
  iter    13 energy =  -76.4467008848 delta = 4.73645e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000536309
  iter    14 energy =  -76.4467008848 delta = 1.89833e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000536308
  iter    15 energy =  -76.4467008848 delta = 7.78019e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000536307
  iter    16 energy =  -76.4467008848 delta = 2.93707e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000536308
  iter    17 energy =  -76.4467008848 delta = 1.11650e-08

  exact = 0.000000
        = -0.000000

  total scf energy =  -76.4467008848

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000536492
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0122655008
       2   H   0.0055173320  -0.0000000000   0.0061327504
       3   H  -0.0055173320  -0.0000000000   0.0061327504

  Value of the MolecularEnergy:  -76.4467008848


  Gradient of the MolecularEnergy:
      1    0.0085520027
      2    0.0122320094

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 3.882704e-09 (1.000000e-08) (computed)
      gradient_accuracy = 3.882704e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.891485  3.739077  5.145773  0.006636
        2    H    0.445743  0.551395  0.002862
        3    H    0.445743  0.551395  0.002862

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 5
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: B3LYP
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.1900000000000000
          Object of type VWN1LCFunctional
        +0.8100000000000001
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         40.57 58.59
  NAO:                         0.03  0.03
  calc:                       40.26 58.27
    compute gradient:         11.70 15.02
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  11.66 14.98
        grad:                 11.66 14.98
          integrate:          11.23 14.51
          two-body:            0.21  0.22
    vector:                   28.56 43.25
      density:                 0.02  0.01
      evals:                   0.00  0.03
      extrap:                  0.06  0.05
      fock:                   28.19 42.89
        integrate:            27.44 42.09
        start thread:          0.19  0.19
        stop thread:           0.00  0.03
  input:                       0.28  0.28
    vector:                    0.09  0.09
      density:                 0.00  0.01
      evals:                   0.02  0.01
      extrap:                  0.01  0.01
      fock:                    0.05  0.05
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sun Apr  7 06:27:11 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oub3lyp6311gssc2v.qci0000644001335200001440000000151610250460777023721 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
ub3lyp
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oub3lypsto3gc2v.in0000644001335200001440000000307510250460777023505 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "B3LYP"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oub3lypsto3gc2v.out0000644001335200001440000002171510250460777023707 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:27:11 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      exact = 0.000000
            = 0.000000

      total scf energy =  -74.9607024827

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  alpha = [ 3 0 1 1 ]
  beta  = [ 3 0 1 1 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = uscf_h2oub3lypsto3gc2v
    restart_file  = uscf_h2oub3lypsto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133056311
  iter     1 energy =  -75.3096746058 delta = 7.73012e-01
  Total integration points = 11317
  Integrated electron density error = 0.000020388731
  iter     2 energy =  -75.3099932435 delta = 8.09075e-03
  Total integration points = 11317
  Integrated electron density error = 0.000020326367
  iter     3 energy =  -75.3100167763 delta = 2.67251e-03
  Total integration points = 11317
  Integrated electron density error = 0.000020306057
  iter     4 energy =  -75.3100199147 delta = 1.03884e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000617474
  iter     5 energy =  -75.3100131250 delta = 3.17214e-04
  Total integration points = 46071
  Integrated electron density error = 0.000001554376
  iter     6 energy =  -75.3100149005 delta = 9.62645e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001554250
  iter     7 energy =  -75.3100149025 delta = 2.57875e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001554229
  iter     8 energy =  -75.3100149027 delta = 7.10471e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001554226
  iter     9 energy =  -75.3100149027 delta = 2.49637e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001554225
  iter    10 energy =  -75.3100149027 delta = 9.79768e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001554223
  iter    11 energy =  -75.3100149027 delta = 2.92122e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001554223
  iter    12 energy =  -75.3100149027 delta = 8.81509e-08
  Total integration points = 46071
  Integrated electron density error = 0.000001554223
  iter    13 energy =  -75.3100149027 delta = 2.68702e-08

  exact = 0.000000
        = 0.000000

  total scf energy =  -75.3100149027

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001554378
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1148740087
       2   H  -0.0376621749   0.0000000000   0.0574370043
       3   H   0.0376621749   0.0000000000   0.0574370043

  Value of the MolecularEnergy:  -75.3100149027


  Gradient of the MolecularEnergy:
      1    0.0984958964
      2   -0.0234804049

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 8.220945e-09 (1.000000e-08) (computed)
      gradient_accuracy = 8.220945e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.403101  3.748038  4.655064
        2    H    0.201551  0.798449
        3    H    0.201551  0.798449

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 5
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: B3LYP
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.1900000000000000
          Object of type VWN1LCFunctional
        +0.8100000000000001
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         7.39 9.18
  NAO:                        0.00 0.01
  calc:                       7.14 8.94
    compute gradient:         1.57 1.86
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  1.56 1.85
        grad:                 1.56 1.85
          integrate:          1.41 1.69
          two-body:           0.02 0.03
    vector:                   5.57 7.08
      density:                0.01 0.01
      evals:                  0.02 0.01
      extrap:                 0.01 0.02
      fock:                   5.39 6.89
        integrate:            5.26 6.76
        start thread:         0.01 0.00
        stop thread:          0.00 0.00
  input:                      0.24 0.24
    vector:                   0.09 0.09
      density:                0.00 0.01
      evals:                  0.01 0.01
      extrap:                 0.01 0.02
      fock:                   0.07 0.06
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:27:20 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oub3lypsto3gc2v.qci0000644001335200001440000000151410250460777023647 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
ub3lyp
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oub3p866311gssc2v.in0000644001335200001440000000307710250460777023370 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "B3P86"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oub3p866311gssc2v.out0000644001335200001440000002354210250460777023570 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:27:20 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      exact = 0.000000
            = 0.000000

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 4.99569

      Projecting the guess density.

        The number of electrons in the guess density = 5
        The number of electrons in the projected density = 4.99569

  alpha = [ 3 0 1 1 ]
  beta  = [ 3 0 1 1 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = uscf_h2oub3p866311gssc2v
    restart_file  = uscf_h2oub3p866311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000218405554
  iter     1 energy =  -76.2774040088 delta = 9.87876e-02
  Total integration points = 4049
  Integrated electron density error = -0.000219970161
  iter     2 energy =  -76.6139237845 delta = 3.92037e-02
  Total integration points = 11317
  Integrated electron density error = -0.000009059131
  iter     3 energy =  -76.6231217869 delta = 6.96693e-03
  Total integration points = 11317
  Integrated electron density error = -0.000007538294
  iter     4 energy =  -76.6239500899 delta = 2.59338e-03
  Total integration points = 11317
  Integrated electron density error = -0.000007736895
  iter     5 energy =  -76.6243809226 delta = 1.00055e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004459123
  iter     6 energy =  -76.6244306640 delta = 3.79434e-04
  Total integration points = 24639
  Integrated electron density error = -0.000004461855
  iter     7 energy =  -76.6244330799 delta = 1.29912e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000528455
  iter     8 energy =  -76.6244341781 delta = 4.87992e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000528429
  iter     9 energy =  -76.6244342335 delta = 1.90905e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000528392
  iter    10 energy =  -76.6244342429 delta = 7.94088e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000528370
  iter    11 energy =  -76.6244342350 delta = 3.14922e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000528381
  iter    12 energy =  -76.6244342353 delta = 1.22719e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000528381
  iter    13 energy =  -76.6244342353 delta = 4.57030e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000528384
  iter    14 energy =  -76.6244342353 delta = 1.78979e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000528383
  iter    15 energy =  -76.6244342353 delta = 6.61097e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000528383
  iter    16 energy =  -76.6244342353 delta = 2.44379e-08

  exact = 0.000000
        = -0.000000

  total scf energy =  -76.6244342353

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000528632
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0096124752
       2   H   0.0074729824   0.0000000000   0.0048062376
       3   H  -0.0074729824  -0.0000000000   0.0048062376

  Value of the MolecularEnergy:  -76.6244342353


  Gradient of the MolecularEnergy:
      1    0.0060535725
      2    0.0144521261

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 9.292962e-09 (1.000000e-08) (computed)
      gradient_accuracy = 9.292962e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.898432  3.740036  5.151706  0.006691
        2    H    0.449216  0.547789  0.002995
        3    H    0.449216  0.547789  0.002995

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 5
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: B3P86
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.8100000000000001
          Object of type P86CFunctional
        +1.0000000000000000
          Object of type VWN1LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         37.42 52.98
  NAO:                         0.04  0.03
  calc:                       37.10 52.66
    compute gradient:         11.67 14.62
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  11.63 14.58
        grad:                 11.63 14.58
          integrate:          11.18 14.11
          two-body:            0.20  0.22
    vector:                   25.43 38.04
      density:                 0.01  0.01
      evals:                   0.02  0.03
      extrap:                  0.04  0.05
      fock:                   25.10 37.69
        integrate:            24.34 36.94
        start thread:          0.21  0.18
        stop thread:           0.01  0.03
  input:                       0.28  0.28
    vector:                    0.09  0.10
      density:                 0.01  0.01
      evals:                   0.00  0.01
      extrap:                  0.03  0.02
      fock:                    0.03  0.06
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sun Apr  7 06:28:13 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oub3p866311gssc2v.qci0000644001335200001440000000151610250460777023532 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
ub3p86
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oub3p86sto3gc2v.in0000644001335200001440000000307510250460777023316 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "B3P86"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oub3p86sto3gc2v.out0000644001335200001440000002172010250460777023514 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:28:13 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      exact = 0.000000
            = 0.000000

      total scf energy =  -74.9607024827

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  alpha = [ 3 0 1 1 ]
  beta  = [ 3 0 1 1 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = uscf_h2oub3p86sto3gc2v
    restart_file  = uscf_h2oub3p86sto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133056311
  iter     1 energy =  -75.4992666419 delta = 7.73012e-01
  Total integration points = 11317
  Integrated electron density error = 0.000020430059
  iter     2 energy =  -75.4996161021 delta = 7.95091e-03
  Total integration points = 11317
  Integrated electron density error = 0.000020356525
  iter     3 energy =  -75.4996414388 delta = 2.89562e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000621500
  iter     4 energy =  -75.4996371537 delta = 9.97684e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000620426
  iter     5 energy =  -75.4996377076 delta = 3.74744e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000618835
  iter     6 energy =  -75.4996377567 delta = 1.18418e-04
  Total integration points = 46071
  Integrated electron density error = 0.000001554413
  iter     7 energy =  -75.4996390350 delta = 3.60512e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001554360
  iter     8 energy =  -75.4996390354 delta = 1.09984e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001554361
  iter     9 energy =  -75.4996390354 delta = 3.23279e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001554357
  iter    10 energy =  -75.4996390354 delta = 1.04915e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001554355
  iter    11 energy =  -75.4996390354 delta = 3.78780e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001554354
  iter    12 energy =  -75.4996390354 delta = 1.04190e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001554354
  iter    13 energy =  -75.4996390354 delta = 3.13293e-08

  exact = 0.000000
        = -0.000000

  total scf energy =  -75.4996390354

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001554508
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1108340978
       2   H  -0.0342450308   0.0000000000   0.0554170489
       3   H   0.0342450309   0.0000000000   0.0554170489

  Value of the MolecularEnergy:  -75.4996390354


  Gradient of the MolecularEnergy:
      1    0.0946009384
      2   -0.0194211117

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 9.496235e-09 (1.000000e-08) (computed)
      gradient_accuracy = 9.496235e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.410050  3.748903  4.661147
        2    H    0.205025  0.794975
        3    H    0.205025  0.794975

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 5
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: B3P86
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.8100000000000001
          Object of type P86CFunctional
        +1.0000000000000000
          Object of type VWN1LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         7.41 9.09
  NAO:                        0.01 0.01
  calc:                       7.16 8.84
    compute gradient:         1.54 1.87
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  1.53 1.86
        grad:                 1.53 1.86
          integrate:          1.37 1.70
          two-body:           0.03 0.03
    vector:                   5.62 6.96
      density:                0.01 0.01
      evals:                  0.01 0.01
      extrap:                 0.05 0.02
      fock:                   5.41 6.77
        integrate:            5.30 6.64
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.24 0.24
    vector:                   0.10 0.09
      density:                0.00 0.01
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.07 0.06
        start thread:         0.01 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:28:22 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oub3p86sto3gc2v.qci0000644001335200001440000000151410250460777023460 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
ub3p86
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oub3pw916311gssc2v.in0000644001335200001440000000310010250460777023536 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "B3PW91"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oub3pw916311gssc2v.out0000644001335200001440000002354610250460777023757 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:28:22 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      exact = 0.000000
            = 0.000000

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 4.99569

      Projecting the guess density.

        The number of electrons in the guess density = 5
        The number of electrons in the projected density = 4.99569

  alpha = [ 3 0 1 1 ]
  beta  = [ 3 0 1 1 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = uscf_h2oub3pw916311gssc2v
    restart_file  = uscf_h2oub3pw916311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000218405554
  iter     1 energy =  -76.0725605322 delta = 9.87876e-02
  Total integration points = 4049
  Integrated electron density error = -0.000220207037
  iter     2 energy =  -76.4077063622 delta = 3.91503e-02
  Total integration points = 11317
  Integrated electron density error = -0.000009138778
  iter     3 energy =  -76.4167901817 delta = 6.85850e-03
  Total integration points = 11317
  Integrated electron density error = -0.000007620626
  iter     4 energy =  -76.4176457206 delta = 2.58956e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004449437
  iter     5 energy =  -76.4180862962 delta = 9.88075e-04
  Total integration points = 24639
  Integrated electron density error = -0.000004452611
  iter     6 energy =  -76.4181109568 delta = 3.67771e-04
  Total integration points = 24639
  Integrated electron density error = -0.000004455389
  iter     7 energy =  -76.4181132792 delta = 1.26667e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000527785
  iter     8 energy =  -76.4181145426 delta = 4.82741e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000527756
  iter     9 energy =  -76.4181145978 delta = 1.89200e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000527717
  iter    10 energy =  -76.4181146075 delta = 7.98942e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000527693
  iter    11 energy =  -76.4181145998 delta = 3.14898e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000527703
  iter    12 energy =  -76.4181146000 delta = 1.22630e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000527703
  iter    13 energy =  -76.4181146001 delta = 4.77152e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000527706
  iter    14 energy =  -76.4181146001 delta = 1.74361e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000527706
  iter    15 energy =  -76.4181146001 delta = 6.75405e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000527706
  iter    16 energy =  -76.4181146001 delta = 2.55077e-08

  exact = 0.000000
        = -0.000000

  total scf energy =  -76.4181146001

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000528074
  Total Gradient:
       1   O  -0.0000000007   0.0000000002  -0.0099831207
       2   H   0.0073491880  -0.0000000004   0.0049915606
       3   H  -0.0073491872   0.0000000002   0.0049915601

  Value of the MolecularEnergy:  -76.4181146001


  Gradient of the MolecularEnergy:
      1    0.0063718422
      2    0.0143728483

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 8.899680e-09 (1.000000e-08) (computed)
      gradient_accuracy = 8.899680e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.895998  3.739643  5.149690  0.006666
        2    H    0.447999  0.548980  0.003021
        3    H    0.447999  0.548980  0.003021

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 5
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: B3PW91
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.8100000000000001
          Object of type PW91CFunctional
        +0.1900000000000000
          Object of type PW92LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         44.73 62.76
  NAO:                         0.03  0.03
  calc:                       44.39 62.44
    compute gradient:         12.22 15.65
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  12.18 15.61
        grad:                 12.18 15.61
          integrate:          11.77 15.16
          two-body:            0.18  0.22
    vector:                   32.17 46.79
      density:                 0.02  0.01
      evals:                   0.08  0.03
      extrap:                  0.02  0.05
      fock:                   31.80 46.43
        integrate:            31.04 45.69
        start thread:          0.18  0.18
        stop thread:           0.00  0.01
  input:                       0.30  0.29
    vector:                    0.11  0.10
      density:                 0.02  0.01
      evals:                   0.00  0.01
      extrap:                  0.02  0.02
      fock:                    0.06  0.06
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sun Apr  7 06:29:25 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oub3pw916311gssc2v.qci0000644001335200001440000000151710250460777023716 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
ub3pw91
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oub3pw91sto3gc2v.in0000644001335200001440000000307610250460777023502 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "B3PW91"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oub3pw91sto3gc2v.out0000644001335200001440000002201410250460777023674 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:29:25 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      exact = 0.000000
            = 0.000000

      total scf energy =  -74.9607024827

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  alpha = [ 3 0 1 1 ]
  beta  = [ 3 0 1 1 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = uscf_h2oub3pw91sto3gc2v
    restart_file  = uscf_h2oub3pw91sto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133056311
  iter     1 energy =  -75.2936219346 delta = 7.73012e-01
  Total integration points = 11317
  Integrated electron density error = 0.000020422969
  iter     2 energy =  -75.2939564078 delta = 7.89664e-03
  Total integration points = 11317
  Integrated electron density error = 0.000020349117
  iter     3 energy =  -75.2939810317 delta = 2.83027e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000621618
  iter     4 energy =  -75.2939764283 delta = 9.96881e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000620288
  iter     5 energy =  -75.2939769423 delta = 3.61803e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000618914
  iter     6 energy =  -75.2939769875 delta = 1.14064e-04
  Total integration points = 46071
  Integrated electron density error = 0.000001554350
  iter     7 energy =  -75.2939784687 delta = 3.46711e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001554304
  iter     8 energy =  -75.2939784691 delta = 1.06048e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001554303
  iter     9 energy =  -75.2939784692 delta = 3.08006e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001554301
  iter    10 energy =  -75.2939784692 delta = 1.02920e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001554299
  iter    11 energy =  -75.2939784692 delta = 3.64486e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001554299
  iter    12 energy =  -75.2939784692 delta = 1.02426e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001554298
  iter    13 energy =  -75.2939784692 delta = 3.07516e-08

  exact = 0.000000
        = -0.000000

  total scf energy =  -75.2939784692

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001554452
  Total Gradient:
       1   O  -0.0000000005  -0.0000000026  -0.1115827704
       2   H  -0.0347888227   0.0000000001   0.0557913846
       3   H   0.0347888233   0.0000000024   0.0557913858

  Value of the MolecularEnergy:  -75.2939784692


  Gradient of the MolecularEnergy:
      1    0.0953043196
      2   -0.0200351277

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 9.376405e-09 (1.000000e-08) (computed)
      gradient_accuracy = 9.376405e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.408778  3.748600  4.660178
        2    H    0.204389  0.795611
        3    H    0.204389  0.795611

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 5
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: B3PW91
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.8100000000000001
          Object of type PW91CFunctional
        +0.1900000000000000
          Object of type PW92LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         12.57 15.66
  NAO:                         0.01  0.01
  calc:                       12.32 15.40
    compute gradient:          2.10  2.55
      nuc rep:                 0.00  0.00
      one electron gradient:   0.01  0.01
      overlap gradient:        0.00  0.00
      two electron gradient:   2.09  2.54
        grad:                  2.09  2.54
          integrate:           1.93  2.38
          two-body:            0.02  0.03
    vector:                   10.22 12.85
      density:                 0.01  0.01
      evals:                   0.00  0.01
      extrap:                  0.02  0.02
      fock:                   10.03 12.66
        integrate:             9.91 12.52
        start thread:          0.01  0.00
        stop thread:           0.00  0.00
  input:                       0.24  0.25
    vector:                    0.09  0.10
      density:                 0.01  0.01
      evals:                   0.02  0.01
      extrap:                  0.01  0.02
      fock:                    0.05  0.06
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sun Apr  7 06:29:41 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oub3pw91sto3gc2v.qci0000644001335200001440000000151510250460777023644 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
ub3pw91
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oublyp6311gssc2v.in0000644001335200001440000000307610250460777023473 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "BLYP"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oublyp6311gssc2v.out0000644001335200001440000002365210250460777023676 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:29:41 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      exact = 0.000000
            = 0.000000

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 4.99569

      Projecting the guess density.

        The number of electrons in the guess density = 5
        The number of electrons in the projected density = 4.99569

  alpha = [ 3 0 1 1 ]
  beta  = [ 3 0 1 1 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = uscf_h2oublyp6311gssc2v
    restart_file  = uscf_h2oublyp6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000218405554
  iter     1 energy =  -76.0598233293 delta = 9.87876e-02
  Total integration points = 4049
  Integrated electron density error = -0.000208099159
  iter     2 energy =  -76.4191580759 delta = 4.29180e-02
  Total integration points = 11317
  Integrated electron density error = -0.000009017156
  iter     3 energy =  -76.4243187448 delta = 7.46736e-03
  Total integration points = 11317
  Integrated electron density error = -0.000007210473
  iter     4 energy =  -76.4269531082 delta = 3.30526e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004355399
  iter     5 energy =  -76.4273223430 delta = 7.64710e-04
  Total integration points = 24639
  Integrated electron density error = -0.000004358293
  iter     6 energy =  -76.4273613567 delta = 2.95823e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000550334
  iter     7 energy =  -76.4273633572 delta = 7.56996e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000550220
  iter     8 energy =  -76.4273634367 delta = 2.40479e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000550118
  iter     9 energy =  -76.4273634504 delta = 9.90025e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000550114
  iter    10 energy =  -76.4273634530 delta = 4.23617e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000550123
  iter    11 energy =  -76.4273634671 delta = 1.89162e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000550122
  iter    12 energy =  -76.4273634672 delta = 8.10279e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000550127
  iter    13 energy =  -76.4273634673 delta = 3.46582e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000550126
  iter    14 energy =  -76.4273634673 delta = 1.55579e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000550125
  iter    15 energy =  -76.4273634673 delta = 6.89211e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000550125
  iter    16 energy =  -76.4273634673 delta = 3.06678e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000550125
  iter    17 energy =  -76.4273634673 delta = 1.34007e-08

  exact = 0.000000
        = -0.000000

  total scf energy =  -76.4273634673

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000550344
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0239212309
       2   H  -0.0019721856  -0.0000000000   0.0119606154
       3   H   0.0019721856  -0.0000000000   0.0119606155

  Value of the MolecularEnergy:  -76.4273634673


  Gradient of the MolecularEnergy:
      1    0.0193014712
      2    0.0041816083

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.070992e-09 (1.000000e-08) (computed)
      gradient_accuracy = 6.070992e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.880830  3.739998  5.134467  0.006364
        2    H    0.440415  0.556728  0.002857
        3    H    0.440415  0.556728  0.002857

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 5
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: BLYP
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         39.89 58.72
  NAO:                         0.03  0.03
  calc:                       39.57 58.39
    compute gradient:         11.56 15.33
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  11.52 15.29
        grad:                 11.52 15.29
          integrate:          11.08 14.83
          two-body:            0.20  0.22
    vector:                   28.01 43.06
      density:                 0.00  0.01
      evals:                   0.02  0.03
      extrap:                  0.07  0.05
      fock:                   27.65 42.70
        integrate:            26.83 41.89
        start thread:          0.20  0.19
        stop thread:           0.00  0.03
  input:                       0.28  0.29
    vector:                    0.09  0.10
      density:                 0.02  0.01
      evals:                   0.01  0.01
      extrap:                  0.01  0.02
      fock:                    0.05  0.06
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sun Apr  7 06:30:40 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oublyp6311gssc2v.qci0000644001335200001440000000151510250460777023635 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
ublyp
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oublypsto3gc2v.in0000644001335200001440000000307410250460777023421 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "BLYP"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oublypsto3gc2v.out0000644001335200001440000002202610250460777023620 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:30:40 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      exact = 0.000000
            = 0.000000

      total scf energy =  -74.9607024827

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  alpha = [ 3 0 1 1 ]
  beta  = [ 3 0 1 1 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = uscf_h2oublypsto3gc2v
    restart_file  = uscf_h2oublypsto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133056311
  iter     1 energy =  -75.2742148043 delta = 7.73012e-01
  Total integration points = 4049
  Integrated electron density error = 0.000131347047
  iter     2 energy =  -75.2747988401 delta = 1.37470e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020225744
  iter     3 energy =  -75.2748556499 delta = 3.27042e-03
  Total integration points = 11317
  Integrated electron density error = 0.000020187921
  iter     4 energy =  -75.2748597682 delta = 1.28328e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000617800
  iter     5 energy =  -75.2748530370 delta = 2.91193e-04
  Total integration points = 46071
  Integrated electron density error = 0.000001555483
  iter     6 energy =  -75.2748560589 delta = 8.40770e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555346
  iter     7 energy =  -75.2748560609 delta = 2.50241e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555327
  iter     8 energy =  -75.2748560611 delta = 8.20152e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555323
  iter     9 energy =  -75.2748560611 delta = 2.69610e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555322
  iter    10 energy =  -75.2748560611 delta = 9.85217e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001555320
  iter    11 energy =  -75.2748560611 delta = 3.51993e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001555320
  iter    12 energy =  -75.2748560611 delta = 1.26193e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001555320
  iter    13 energy =  -75.2748560611 delta = 4.53959e-08
  Total integration points = 46071
  Integrated electron density error = 0.000001555320
  iter    14 energy =  -75.2748560611 delta = 1.64317e-08

  exact = 0.000000
        = -0.000000

  total scf energy =  -75.2748560611

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001555486
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1311971165
       2   H  -0.0473013330   0.0000000000   0.0655985582
       3   H   0.0473013330   0.0000000000   0.0655985582

  Value of the MolecularEnergy:  -75.2748560611


  Gradient of the MolecularEnergy:
      1    0.1133748781
      2   -0.0334419361

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.830724e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.830724e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.393368  3.753250  4.640118
        2    H    0.196684  0.803316
        3    H    0.196684  0.803316

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 5
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: BLYP
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         6.65 8.41
  NAO:                        0.01 0.01
  calc:                       6.41 8.16
    compute gradient:         1.43 1.76
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  1.42 1.75
        grad:                 1.42 1.75
          integrate:          1.27 1.59
          two-body:           0.02 0.03
    vector:                   4.97 6.40
      density:                0.01 0.01
      evals:                  0.03 0.01
      extrap:                 0.02 0.03
      fock:                   4.76 6.20
        integrate:            4.65 6.06
        start thread:         0.00 0.01
        stop thread:          0.00 0.00
  input:                      0.23 0.24
    vector:                   0.08 0.10
      density:                0.00 0.01
      evals:                  0.01 0.01
      extrap:                 0.02 0.02
      fock:                   0.04 0.06
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:30:48 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oublypsto3gc2v.qci0000644001335200001440000000151310250460777023563 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
ublyp
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oubp866311gssc2v.in0000644001335200001440000000307610250460777023304 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "BP86"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oubp866311gssc2v.out0000644001335200001440000002376010250460777023507 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:30:48 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      exact = 0.000000
            = 0.000000

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 4.99569

      Projecting the guess density.

        The number of electrons in the guess density = 5
        The number of electrons in the projected density = 4.99569

  alpha = [ 3 0 1 1 ]
  beta  = [ 3 0 1 1 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = uscf_h2oubp866311gssc2v
    restart_file  = uscf_h2oubp866311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000218405554
  iter     1 energy =  -76.0889845827 delta = 9.87876e-02
  Total integration points = 4049
  Integrated electron density error = -0.000211135403
  iter     2 energy =  -76.4375491814 delta = 4.18065e-02
  Total integration points = 11317
  Integrated electron density error = -0.000008884379
  iter     3 energy =  -76.4439158914 delta = 7.71312e-03
  Total integration points = 11317
  Integrated electron density error = -0.000007052561
  iter     4 energy =  -76.4459216599 delta = 3.25982e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004415632
  iter     5 energy =  -76.4464227079 delta = 9.16644e-04
  Total integration points = 24639
  Integrated electron density error = -0.000004413210
  iter     6 energy =  -76.4464702876 delta = 3.56004e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000540144
  iter     7 energy =  -76.4464771329 delta = 9.45763e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000539952
  iter     8 energy =  -76.4464772696 delta = 3.13798e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000540008
  iter     9 energy =  -76.4464772925 delta = 1.28033e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000539961
  iter    10 energy =  -76.4464772965 delta = 5.22674e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000539980
  iter    11 energy =  -76.4464773076 delta = 2.25945e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000539982
  iter    12 energy =  -76.4464773078 delta = 9.04464e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000539983
  iter    13 energy =  -76.4464773078 delta = 3.77583e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000539985
  iter    14 energy =  -76.4464773078 delta = 1.66499e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000539984
  iter    15 energy =  -76.4464773078 delta = 7.16195e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000539984
  iter    16 energy =  -76.4464773078 delta = 3.02720e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000539984
  iter    17 energy =  -76.4464773078 delta = 1.30598e-08

  exact = 0.000000
        = -0.000000

  total scf energy =  -76.4464773078

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000540124
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0226204337
       2   H  -0.0009809624  -0.0000000000   0.0113102168
       3   H   0.0009809624  -0.0000000000   0.0113102169

  Value of the MolecularEnergy:  -76.4464773078


  Gradient of the MolecularEnergy:
      1    0.0180698090
      2    0.0053201404

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.537499e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.537499e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.888617  3.740908  5.141282  0.006427
        2    H    0.444308  0.552679  0.003013
        3    H    0.444308  0.552679  0.003013

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 5
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: BP86
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type P86CFunctional
        +1.0000000000000000
          Object of type PZ81LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         40.78 57.61
  NAO:                         0.03  0.03
  calc:                       40.47 57.29
    compute gradient:         11.55 14.22
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  11.51 14.18
        grad:                 11.51 14.18
          integrate:          11.07 13.73
          two-body:            0.20  0.21
    vector:                   28.92 43.08
      density:                 0.00  0.01
      evals:                   0.03  0.03
      extrap:                  0.08  0.05
      fock:                   28.53 42.72
        integrate:            27.77 41.92
        start thread:          0.18  0.19
        stop thread:           0.00  0.01
  input:                       0.28  0.28
    vector:                    0.10  0.10
      density:                 0.00  0.01
      evals:                   0.00  0.01
      extrap:                  0.01  0.01
      fock:                    0.08  0.06
        start thread:          0.01  0.00
        stop thread:           0.00  0.00

  End Time: Sun Apr  7 06:31:46 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oubp866311gssc2v.qci0000644001335200001440000000151510250460777023446 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
ubp86
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oubp86sto3gc2v.in0000644001335200001440000000307410250460777023232 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "BP86"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oubp86sto3gc2v.out0000644001335200001440000002213410250460777023431 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:31:46 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      exact = 0.000000
            = 0.000000

      total scf energy =  -74.9607024827

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  alpha = [ 3 0 1 1 ]
  beta  = [ 3 0 1 1 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = uscf_h2oubp86sto3gc2v
    restart_file  = uscf_h2oubp86sto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133056311
  iter     1 energy =  -75.3072738363 delta = 7.73012e-01
  Total integration points = 4049
  Integrated electron density error = 0.000131790164
  iter     2 energy =  -75.3078479281 delta = 1.33023e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020242640
  iter     3 energy =  -75.3079312023 delta = 3.22245e-03
  Total integration points = 11317
  Integrated electron density error = 0.000020208164
  iter     4 energy =  -75.3079341019 delta = 1.17104e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000620242
  iter     5 energy =  -75.3079339538 delta = 2.93989e-04
  Total integration points = 46071
  Integrated electron density error = 0.000001555632
  iter     6 energy =  -75.3079369458 delta = 8.26192e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555494
  iter     7 energy =  -75.3079369475 delta = 2.28602e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555476
  iter     8 energy =  -75.3079369477 delta = 6.96341e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555474
  iter     9 energy =  -75.3079369477 delta = 2.31390e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555471
  iter    10 energy =  -75.3079369477 delta = 8.22924e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001555470
  iter    11 energy =  -75.3079369477 delta = 2.91578e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001555470
  iter    12 energy =  -75.3079369477 delta = 1.03597e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001555470
  iter    13 energy =  -75.3079369477 delta = 3.73405e-08
  Total integration points = 46071
  Integrated electron density error = 0.000001555470
  iter    14 energy =  -75.3079369477 delta = 1.28879e-08

  exact = 0.000000
        = -0.000000

  total scf energy =  -75.3079369477

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001555634
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1281582450
       2   H  -0.0442868483   0.0000000000   0.0640791225
       3   H   0.0442868483   0.0000000000   0.0640791225

  Value of the MolecularEnergy:  -75.3079369477


  Gradient of the MolecularEnergy:
      1    0.1103535743
      2   -0.0297023154

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.885269e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.885269e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.398499  3.753951  4.644547
        2    H    0.199249  0.800751
        3    H    0.199249  0.800751

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 5
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: BP86
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type P86CFunctional
        +1.0000000000000000
          Object of type PZ81LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         7.59 9.21
  NAO:                        0.01 0.01
  calc:                       7.35 8.97
    compute gradient:         1.54 1.82
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  1.53 1.81
        grad:                 1.53 1.81
          integrate:          1.37 1.65
          two-body:           0.03 0.03
    vector:                   5.81 7.15
      density:                0.01 0.01
      evals:                  0.00 0.01
      extrap:                 0.02 0.03
      fock:                   5.63 6.96
        integrate:            5.50 6.82
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.23 0.23
    vector:                   0.09 0.09
      density:                0.00 0.01
      evals:                  0.02 0.01
      extrap:                 0.01 0.01
      fock:                   0.06 0.05
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:31:55 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oubp86sto3gc2v.qci0000644001335200001440000000151310250460777023374 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
ubp86
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oubpw916311gssc2v.in0000644001335200001440000000307710250460777023470 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "BPW91"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oubpw916311gssc2v.out0000644001335200001440000002365610250460777023676 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:31:55 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      exact = 0.000000
            = 0.000000

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 4.99569

      Projecting the guess density.

        The number of electrons in the guess density = 5
        The number of electrons in the projected density = 4.99569

  alpha = [ 3 0 1 1 ]
  beta  = [ 3 0 1 1 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = uscf_h2oubpw916311gssc2v
    restart_file  = uscf_h2oubpw916311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000218405554
  iter     1 energy =  -76.0837990940 delta = 9.87876e-02
  Total integration points = 4049
  Integrated electron density error = -0.000211898969
  iter     2 energy =  -76.4293836823 delta = 4.14461e-02
  Total integration points = 11317
  Integrated electron density error = -0.000009004523
  iter     3 energy =  -76.4358035034 delta = 7.38099e-03
  Total integration points = 11317
  Integrated electron density error = -0.000007256231
  iter     4 energy =  -76.4374277781 delta = 3.10423e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004415545
  iter     5 energy =  -76.4379525875 delta = 9.34001e-04
  Total integration points = 24639
  Integrated electron density error = -0.000004411798
  iter     6 energy =  -76.4379940860 delta = 3.41268e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000539722
  iter     7 energy =  -76.4379968030 delta = 8.86394e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000539488
  iter     8 energy =  -76.4379969303 delta = 3.04442e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000539555
  iter     9 energy =  -76.4379969530 delta = 1.25175e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000539510
  iter    10 energy =  -76.4379969570 delta = 5.16467e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000539528
  iter    11 energy =  -76.4379969669 delta = 2.24628e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000539531
  iter    12 energy =  -76.4379969670 delta = 9.14891e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000539531
  iter    13 energy =  -76.4379969670 delta = 4.08677e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000539534
  iter    14 energy =  -76.4379969670 delta = 1.83301e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000539533
  iter    15 energy =  -76.4379969670 delta = 8.69001e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000539533
  iter    16 energy =  -76.4379969670 delta = 3.70324e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000539533
  iter    17 energy =  -76.4379969670 delta = 1.82204e-08

  exact = 0.000000
        = -0.000000

  total scf energy =  -76.4379969670

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000539673
  Total Gradient:
       1   O  -0.0000000010   0.0000000003  -0.0205630050
       2   H   0.0006469477  -0.0000000006   0.0102815029
       3   H  -0.0006469467   0.0000000003   0.0102815021

  Value of the MolecularEnergy:  -76.4379969670


  Gradient of the MolecularEnergy:
      1    0.0161093448
      2    0.0072138233

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 9.200638e-09 (1.000000e-08) (computed)
      gradient_accuracy = 9.200638e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.886875  3.740708  5.139757  0.006410
        2    H    0.443437  0.553506  0.003057
        3    H    0.443437  0.553506  0.003057

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 5
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: BPW91
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type PW91CFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         46.29 63.91
  NAO:                         0.04  0.03
  calc:                       45.97 63.59
    compute gradient:         11.95 14.76
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  11.91 14.73
        grad:                 11.91 14.73
          integrate:          11.50 14.27
          two-body:            0.18  0.21
    vector:                   34.02 48.83
      density:                 0.00  0.01
      evals:                   0.04  0.03
      extrap:                  0.07  0.05
      fock:                   33.63 48.47
        integrate:            32.92 47.70
        start thread:          0.15  0.18
        stop thread:           0.00  0.02
  input:                       0.28  0.28
    vector:                    0.09  0.09
      density:                 0.00  0.01
      evals:                   0.01  0.01
      extrap:                  0.03  0.01
      fock:                    0.05  0.05
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sun Apr  7 06:32:59 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oubpw916311gssc2v.qci0000644001335200001440000000151610250460777023632 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
ubpw91
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oubpw91sto3gc2v.in0000644001335200001440000000307510250460777023416 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "BPW91"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oubpw91sto3gc2v.out0000644001335200001440000002212210250460777023611 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:32:59 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      exact = 0.000000
            = 0.000000

      total scf energy =  -74.9607024827

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  alpha = [ 3 0 1 1 ]
  beta  = [ 3 0 1 1 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = uscf_h2oubpw91sto3gc2v
    restart_file  = uscf_h2oubpw91sto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133056311
  iter     1 energy =  -75.3011126096 delta = 7.73012e-01
  Total integration points = 4049
  Integrated electron density error = 0.000131986287
  iter     2 energy =  -75.3016740604 delta = 1.28283e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020254402
  iter     3 energy =  -75.3017382247 delta = 3.16479e-03
  Total integration points = 11317
  Integrated electron density error = 0.000020222311
  iter     4 energy =  -75.3017407037 delta = 1.04410e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000620232
  iter     5 energy =  -75.3017331765 delta = 2.83342e-04
  Total integration points = 46071
  Integrated electron density error = 0.000001555550
  iter     6 energy =  -75.3017358607 delta = 8.21207e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555423
  iter     7 energy =  -75.3017358627 delta = 2.49501e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555404
  iter     8 energy =  -75.3017358629 delta = 8.15872e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555401
  iter     9 energy =  -75.3017358629 delta = 2.74063e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555399
  iter    10 energy =  -75.3017358629 delta = 9.86409e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001555397
  iter    11 energy =  -75.3017358629 delta = 3.50852e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001555396
  iter    12 energy =  -75.3017358629 delta = 1.24683e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001555396
  iter    13 energy =  -75.3017358629 delta = 4.42540e-08
  Total integration points = 46071
  Integrated electron density error = 0.000001555396
  iter    14 energy =  -75.3017358629 delta = 1.59920e-08

  exact = 0.000000
        = -0.000000

  total scf energy =  -75.3017358629

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001555560
  Total Gradient:
       1   O  -0.0000000007  -0.0000000032  -0.1267337550
       2   H  -0.0434951194   0.0000000002   0.0633668767
       3   H   0.0434951201   0.0000000030   0.0633668783

  Value of the MolecularEnergy:  -75.3017358629


  Gradient of the MolecularEnergy:
      1    0.1090652993
      2   -0.0289094218

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.676865e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.676865e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.400989  3.753915  4.647074
        2    H    0.200495  0.799505
        3    H    0.200495  0.799505

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 5
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: BPW91
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type PW91CFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         12.17 16.46
  NAO:                         0.01  0.01
  calc:                       11.94 16.21
    compute gradient:          1.94  2.51
      nuc rep:                 0.00  0.00
      one electron gradient:   0.01  0.01
      overlap gradient:        0.00  0.00
      two electron gradient:   1.93  2.50
        grad:                  1.93  2.50
          integrate:           1.77  2.34
          two-body:            0.02  0.03
    vector:                   10.00 13.70
      density:                 0.02  0.01
      evals:                   0.01  0.01
      extrap:                  0.03  0.03
      fock:                    9.79 13.51
        integrate:             9.69 13.37
        start thread:          0.00  0.00
        stop thread:           0.00  0.00
  input:                       0.22  0.23
    vector:                    0.08  0.09
      density:                 0.01  0.01
      evals:                   0.01  0.01
      extrap:                  0.01  0.01
      fock:                    0.03  0.05
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sun Apr  7 06:33:16 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oubpw91sto3gc2v.qci0000644001335200001440000000151410250460777023560 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
ubpw91
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2ouhf6311gssc2v.in0000644001335200001440000000301610250460777023114 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2ouhf6311gssc2v.out0000644001335200001440000001655510250460777023331 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:33:16 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      exact = 0.000000
            = 0.000000

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 4.99569

      Projecting the guess density.

        The number of electrons in the guess density = 5
        The number of electrons in the projected density = 4.99569

  alpha = [ 3 0 1 1 ]
  beta  = [ 3 0 1 1 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = uscf_h2ouhf6311gssc2v
    restart_file  = uscf_h2ouhf6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    9.1571164588

  iter     1 energy =  -75.7283927164 delta = 9.87876e-02
  iter     2 energy =  -76.0230743661 delta = 3.28226e-02
  iter     3 energy =  -76.0415239722 delta = 7.48692e-03
  iter     4 energy =  -76.0449076260 delta = 3.22181e-03
  iter     5 energy =  -76.0455900495 delta = 1.64950e-03
  iter     6 energy =  -76.0456661211 delta = 6.01534e-04
  iter     7 energy =  -76.0456756559 delta = 2.40653e-04
  iter     8 energy =  -76.0456768694 delta = 8.18887e-05
  iter     9 energy =  -76.0456770845 delta = 3.48302e-05
  iter    10 energy =  -76.0456771108 delta = 1.27246e-05
  iter    11 energy =  -76.0456769890 delta = 4.12288e-06
  iter    12 energy =  -76.0456769891 delta = 1.31111e-06
  iter    13 energy =  -76.0456769892 delta = 2.58102e-07
  iter    14 energy =  -76.0456769892 delta = 8.76623e-08
  iter    15 energy =  -76.0456769892 delta = 1.39838e-08
  iter    16 energy =  -76.0456769892 delta = 1.00751e-08

  exact = 0.000000
        = -0.000000

  total scf energy =  -76.0456769892

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0142374495
       2   H   0.0231235977  -0.0000000000  -0.0071187248
       3   H  -0.0231235977  -0.0000000000  -0.0071187248

  Value of the MolecularEnergy:  -76.0456769892


  Gradient of the MolecularEnergy:
      1   -0.0160090252
      2    0.0314279268

  Function Parameters:
    value_accuracy    = 2.665935e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.665935e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3693729440]
         2     H [    0.7839758990     0.0000000000    -0.1846864720]
         3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.96000    1    2         O-H
      STRE       s2     0.96000    1    3         O-H
    Bends:
      BEND       b1   109.50000    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 30
    nshell = 13
    nprim  = 24
    name = "6-311G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    O   -0.905149  3.736351  5.161301  0.007496
      2    H    0.452574  0.544600  0.002825
      3    H    0.452574  0.544600  0.002825

  SCF Parameters:
    maxiter = 100
    density_reset_frequency = 10
    level_shift = 0.250000

  UnrestrictedSCF Parameters:
    charge = 0.0000000000
    nalpha = 5
    nbeta = 5
    alpha = [ 3 0 1 1 ]
    beta  = [ 3 0 1 1 ]

                               CPU Wall
mpqc:                         1.14 1.19
  NAO:                        0.03 0.03
  calc:                       0.83 0.87
    compute gradient:         0.23 0.27
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.01 0.01
      two electron gradient:  0.19 0.23
    vector:                   0.59 0.60
      density:                0.01 0.01
      evals:                  0.02 0.03
      extrap:                 0.03 0.04
      fock:                   0.48 0.49
        start thread:         0.20 0.20
        stop thread:          0.00 0.00
  input:                      0.28 0.29
    vector:                   0.09 0.10
      density:                0.00 0.01
      evals:                  0.01 0.01
      extrap:                 0.03 0.02
      fock:                   0.05 0.06
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:33:17 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2ouhf6311gssc2v.qci0000644001335200001440000000151310250460777023262 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
uhf
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2ouhfb6311gssc2v.in0000644001335200001440000000307510250460777023263 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFB"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2ouhfb6311gssc2v.out0000644001335200001440000002354310250460777023466 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:33:17 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      exact = 0.000000
            = 0.000000

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 4.99569

      Projecting the guess density.

        The number of electrons in the guess density = 5
        The number of electrons in the projected density = 4.99569

  alpha = [ 3 0 1 1 ]
  beta  = [ 3 0 1 1 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = uscf_h2ouhfb6311gssc2v
    restart_file  = uscf_h2ouhfb6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000218405554
  iter     1 energy =  -75.7200144873 delta = 9.87876e-02
  Total integration points = 4049
  Integrated electron density error = -0.000208549340
  iter     2 energy =  -76.0767354722 delta = 4.33625e-02
  Total integration points = 11317
  Integrated electron density error = -0.000009184556
  iter     3 energy =  -76.0816943044 delta = 8.61727e-03
  Total integration points = 11317
  Integrated electron density error = -0.000007120436
  iter     4 energy =  -76.0865915522 delta = 3.70761e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004356395
  iter     5 energy =  -76.0867427571 delta = 5.66200e-04
  Total integration points = 24639
  Integrated electron density error = -0.000004361302
  iter     6 energy =  -76.0867762215 delta = 2.63320e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000547022
  iter     7 energy =  -76.0867787090 delta = 8.14919e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000546991
  iter     8 energy =  -76.0867787829 delta = 2.37597e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000546842
  iter     9 energy =  -76.0867787944 delta = 9.12707e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000546852
  iter    10 energy =  -76.0867787965 delta = 3.97779e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000546862
  iter    11 energy =  -76.0867788029 delta = 1.75130e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000546861
  iter    12 energy =  -76.0867788030 delta = 7.63473e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000546867
  iter    13 energy =  -76.0867788030 delta = 3.23385e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000546865
  iter    14 energy =  -76.0867788030 delta = 1.45793e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000546864
  iter    15 energy =  -76.0867788030 delta = 6.60897e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000546864
  iter    16 energy =  -76.0867788030 delta = 2.90495e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000546864
  iter    17 energy =  -76.0867788030 delta = 1.31219e-08

  exact = 0.000000
        = -0.000000

  total scf energy =  -76.0867788030

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000547110
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0350394332
       2   H  -0.0093775686  -0.0000000000   0.0175197166
       3   H   0.0093775686  -0.0000000000   0.0175197166

  Value of the MolecularEnergy:  -76.0867788030


  Gradient of the MolecularEnergy:
      1    0.0296090198
      2   -0.0039012299

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.570662e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.570662e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.866941  3.738858  5.121890  0.006192
        2    H    0.433470  0.563735  0.002795
        3    H    0.433470  0.563735  0.002795

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 5
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: HFB
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         37.71 60.66
  NAO:                         0.03  0.03
  calc:                       37.41 60.33
    compute gradient:         11.46 16.27
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  11.42 16.23
        grad:                 11.42 16.23
          integrate:          11.01 15.76
          two-body:            0.19  0.22
    vector:                   25.94 44.06
      density:                 0.00  0.01
      evals:                   0.03  0.03
      extrap:                  0.07  0.05
      fock:                   25.56 43.69
        integrate:            24.79 42.85
        start thread:          0.20  0.24
        stop thread:           0.00  0.02
  input:                       0.27  0.29
    vector:                    0.08  0.10
      density:                 0.00  0.01
      evals:                   0.01  0.01
      extrap:                  0.01  0.02
      fock:                    0.05  0.06
        start thread:          0.00  0.01
        stop thread:           0.00  0.00

  End Time: Sun Apr  7 06:34:18 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2ouhfb6311gssc2v.qci0000644001335200001440000000151410250460777023425 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
uhfb
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2ouhfbsto3gc2v.in0000644001335200001440000000307310250460777023211 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFB"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2ouhfbsto3gc2v.out0000644001335200001440000002171710250460777023417 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:34:18 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      exact = 0.000000
            = 0.000000

      total scf energy =  -74.9607024827

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  alpha = [ 3 0 1 1 ]
  beta  = [ 3 0 1 1 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = uscf_h2ouhfbsto3gc2v
    restart_file  = uscf_h2ouhfbsto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133056311
  iter     1 energy =  -74.9348357726 delta = 7.73012e-01
  Total integration points = 4049
  Integrated electron density error = 0.000129430183
  iter     2 energy =  -74.9357012905 delta = 1.92248e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020104093
  iter     3 energy =  -74.9358078966 delta = 4.82869e-03
  Total integration points = 11317
  Integrated electron density error = 0.000020064016
  iter     4 energy =  -74.9358135548 delta = 1.22329e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000614477
  iter     5 energy =  -74.9358106905 delta = 2.69713e-04
  Total integration points = 46071
  Integrated electron density error = 0.000001555678
  iter     6 energy =  -74.9358143468 delta = 9.27101e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555563
  iter     7 energy =  -74.9358143502 delta = 3.21447e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555534
  iter     8 energy =  -74.9358143506 delta = 1.13540e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555536
  iter     9 energy =  -74.9358143507 delta = 4.04533e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555533
  iter    10 energy =  -74.9358143507 delta = 1.48964e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555532
  iter    11 energy =  -74.9358143507 delta = 5.34803e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001555531
  iter    12 energy =  -74.9358143507 delta = 1.92809e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001555530
  iter    13 energy =  -74.9358143507 delta = 6.96300e-08
  Total integration points = 46071
  Integrated electron density error = 0.000001555530
  iter    14 energy =  -74.9358143507 delta = 2.52049e-08

  exact = 0.000000
        = -0.000000

  total scf energy =  -74.9358143507

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001555696
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1448282857
       2   H  -0.0554767573   0.0000000000   0.0724141428
       3   H   0.0554767573   0.0000000000   0.0724141428

  Value of the MolecularEnergy:  -74.9358143507


  Gradient of the MolecularEnergy:
      1    0.1258260163
      2   -0.0419552179

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 9.065379e-09 (1.000000e-08) (computed)
      gradient_accuracy = 9.065379e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.370249  3.752557  4.617692
        2    H    0.185125  0.814875
        3    H    0.185125  0.814875

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 5
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: HFB
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         5.31 7.38
  NAO:                        0.00 0.01
  calc:                       5.07 7.13
    compute gradient:         1.32 1.81
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  1.31 1.80
        grad:                 1.31 1.80
          integrate:          1.14 1.64
          two-body:           0.03 0.03
    vector:                   3.74 5.32
      density:                0.02 0.01
      evals:                  0.01 0.01
      extrap:                 0.03 0.03
      fock:                   3.53 5.12
        integrate:            3.41 4.98
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.23 0.24
    vector:                   0.10 0.10
      density:                0.00 0.01
      evals:                  0.03 0.01
      extrap:                 0.01 0.01
      fock:                   0.05 0.06
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:34:25 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2ouhfbsto3gc2v.qci0000644001335200001440000000151210250460777023353 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
uhfb
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2ouhfg966311gssc2v.in0000644001335200001440000000307710250460777023451 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFG96"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2ouhfg966311gssc2v.out0000644001335200001440000002343710250460777023654 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:34:25 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      exact = 0.000000
            = 0.000000

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 4.99569

      Projecting the guess density.

        The number of electrons in the guess density = 5
        The number of electrons in the projected density = 4.99569

  alpha = [ 3 0 1 1 ]
  beta  = [ 3 0 1 1 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = uscf_h2ouhfg966311gssc2v
    restart_file  = uscf_h2ouhfg966311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000218405554
  iter     1 energy =  -75.7251025966 delta = 9.87876e-02
  Total integration points = 4049
  Integrated electron density error = -0.000209947522
  iter     2 energy =  -76.0795655852 delta = 4.26217e-02
  Total integration points = 11317
  Integrated electron density error = -0.000009051333
  iter     3 energy =  -76.0856197380 delta = 8.37837e-03
  Total integration points = 11317
  Integrated electron density error = -0.000007026364
  iter     4 energy =  -76.0891858790 delta = 3.59261e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004397219
  iter     5 energy =  -76.0894936909 delta = 7.58878e-04
  Total integration points = 24639
  Integrated electron density error = -0.000004400024
  iter     6 energy =  -76.0895395037 delta = 3.39284e-04
  Total integration points = 24639
  Integrated electron density error = -0.000004401708
  iter     7 energy =  -76.0895414785 delta = 1.03622e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000546723
  iter     8 energy =  -76.0895414542 delta = 3.40255e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000546698
  iter     9 energy =  -76.0895414784 delta = 1.32650e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000546659
  iter    10 energy =  -76.0895414832 delta = 5.75158e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000546681
  iter    11 energy =  -76.0895414961 delta = 2.56786e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000546684
  iter    12 energy =  -76.0895414963 delta = 1.03446e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000546685
  iter    13 energy =  -76.0895414964 delta = 4.38725e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000546688
  iter    14 energy =  -76.0895414964 delta = 1.83634e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000546687
  iter    15 energy =  -76.0895414964 delta = 8.05116e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000546687
  iter    16 energy =  -76.0895414964 delta = 3.46750e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000546687
  iter    17 energy =  -76.0895414964 delta = 1.48377e-08

  exact = 0.000000
        = -0.000000

  total scf energy =  -76.0895414964

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000546904
  Total Gradient:
       1   O  -0.0000000002   0.0000000007  -0.0329331621
       2   H  -0.0082140471  -0.0000000004   0.0164665808
       3   H   0.0082140472  -0.0000000003   0.0164665813

  Value of the MolecularEnergy:  -76.0895414964


  Gradient of the MolecularEnergy:
      1    0.0277056287
      2   -0.0027398782

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.505947e-09 (1.000000e-08) (computed)
      gradient_accuracy = 6.505947e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.871398  3.739101  5.126112  0.006186
        2    H    0.435699  0.561465  0.002836
        3    H    0.435699  0.561465  0.002836

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 5
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: HFG96
      Sum of Functionals:
        +1.0000000000000000
          Object of type G96XFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         36.78 59.64
  NAO:                         0.03  0.03
  calc:                       36.46 59.32
    compute gradient:         11.23 16.15
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  11.19 16.11
        grad:                 11.19 16.11
          integrate:          10.76 15.63
          two-body:            0.18  0.22
    vector:                   25.23 43.16
      density:                 0.02  0.01
      evals:                   0.02  0.03
      extrap:                  0.04  0.05
      fock:                   24.90 42.79
        integrate:            24.10 41.97
        start thread:          0.19  0.20
        stop thread:           0.01  0.03
  input:                       0.28  0.28
    vector:                    0.09  0.10
      density:                 0.00  0.01
      evals:                   0.00  0.01
      extrap:                  0.02  0.02
      fock:                    0.04  0.06
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sun Apr  7 06:35:25 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2ouhfg966311gssc2v.qci0000644001335200001440000000151610250460777023613 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
uhfg96
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2ouhfg96sto3gc2v.in0000644001335200001440000000307510250460777023377 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFG96"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2ouhfg96sto3gc2v.out0000644001335200001440000002161210250460777023575 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:35:25 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      exact = 0.000000
            = 0.000000

      total scf energy =  -74.9607024827

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  alpha = [ 3 0 1 1 ]
  beta  = [ 3 0 1 1 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = uscf_h2ouhfg96sto3gc2v
    restart_file  = uscf_h2ouhfg96sto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133056311
  iter     1 energy =  -74.9413394618 delta = 7.73012e-01
  Total integration points = 4049
  Integrated electron density error = 0.000129722812
  iter     2 energy =  -74.9421304863 delta = 1.79932e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020131266
  iter     3 energy =  -74.9421939966 delta = 4.48688e-03
  Total integration points = 11317
  Integrated electron density error = 0.000020088868
  iter     4 energy =  -74.9422001042 delta = 1.27086e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000613536
  iter     5 energy =  -74.9421958176 delta = 2.71839e-04
  Total integration points = 46071
  Integrated electron density error = 0.000001555583
  iter     6 energy =  -74.9421966082 delta = 9.23716e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555467
  iter     7 energy =  -74.9421966114 delta = 3.20782e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555438
  iter     8 energy =  -74.9421966119 delta = 1.10813e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555441
  iter     9 energy =  -74.9421966121 delta = 3.84457e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555437
  iter    10 energy =  -74.9421966121 delta = 1.39256e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555436
  iter    11 energy =  -74.9421966120 delta = 4.97605e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001555434
  iter    12 energy =  -74.9421966120 delta = 1.78709e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001555434
  iter    13 energy =  -74.9421966120 delta = 6.43368e-08
  Total integration points = 46071
  Integrated electron density error = 0.000001555434
  iter    14 energy =  -74.9421966120 delta = 2.32206e-08

  exact = 0.000000
        = -0.000000

  total scf energy =  -74.9421966120

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001555602
  Total Gradient:
       1   O  -0.0000000001  -0.0000000000  -0.1435143981
       2   H  -0.0546856868   0.0000000001   0.0717571990
       3   H   0.0546856868  -0.0000000000   0.0717571991

  Value of the MolecularEnergy:  -74.9421966120


  Gradient of the MolecularEnergy:
      1    0.1246252411
      2   -0.0411299169

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 8.309869e-09 (1.000000e-08) (computed)
      gradient_accuracy = 8.309869e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.374281  3.752530  4.621752
        2    H    0.187141  0.812859
        3    H    0.187141  0.812859

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 5
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: HFG96
      Sum of Functionals:
        +1.0000000000000000
          Object of type G96XFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         5.54 7.83
  NAO:                        0.00 0.01
  calc:                       5.30 7.58
    compute gradient:         1.37 1.89
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  1.36 1.88
        grad:                 1.36 1.88
          integrate:          1.20 1.72
          two-body:           0.02 0.03
    vector:                   3.93 5.69
      density:                0.01 0.01
      evals:                  0.02 0.01
      extrap:                 0.03 0.03
      fock:                   3.73 5.49
        integrate:            3.58 5.35
        start thread:         0.00 0.01
        stop thread:          0.00 0.00
  input:                      0.23 0.24
    vector:                   0.08 0.10
      density:                0.00 0.01
      evals:                  0.01 0.01
      extrap:                 0.00 0.02
      fock:                   0.06 0.06
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:35:33 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2ouhfg96sto3gc2v.qci0000644001335200001440000000151410250460777023541 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
uhfg96
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2ouhfksto3gc2v.in0000644001335200001440000000307310250460777023222 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFK"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2ouhfk6311gssc2v.in0000644001335200001440000000307510250460777023274 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFK"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2ouhfk6311gssc2v.out0000644001335200001440000002310310250460777023467 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:35:33 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      exact = 0.000000
            = 0.000000

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 4.99569

      Projecting the guess density.

        The number of electrons in the guess density = 5
        The number of electrons in the projected density = 4.99569

  alpha = [ 3 0 1 1 ]
  beta  = [ 3 0 1 1 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = uscf_h2ouhfk6311gssc2v
    restart_file  = uscf_h2ouhfk6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000218405554
  iter     1 energy =  -75.7283927164 delta = 9.87876e-02
  Total integration points = 4049
  Integrated electron density error = -0.000240139328
  iter     2 energy =  -76.0230743661 delta = 3.28226e-02
  Total integration points = 11317
  Integrated electron density error = -0.000010256003
  iter     3 energy =  -76.0415239722 delta = 7.48692e-03
  Total integration points = 11317
  Integrated electron density error = -0.000008828352
  iter     4 energy =  -76.0449076260 delta = 3.22181e-03
  Total integration points = 11317
  Integrated electron density error = -0.000008308504
  iter     5 energy =  -76.0455900495 delta = 1.64950e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004592419
  iter     6 energy =  -76.0456661211 delta = 6.01534e-04
  Total integration points = 24639
  Integrated electron density error = -0.000004594315
  iter     7 energy =  -76.0456756559 delta = 2.40653e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000485443
  iter     8 energy =  -76.0456768694 delta = 8.18887e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000485705
  iter     9 energy =  -76.0456770845 delta = 3.48302e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000485678
  iter    10 energy =  -76.0456771108 delta = 1.27246e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000485648
  iter    11 energy =  -76.0456769890 delta = 4.12288e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000485640
  iter    12 energy =  -76.0456769891 delta = 1.31111e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000485640
  iter    13 energy =  -76.0456769892 delta = 2.58102e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000485642
  iter    14 energy =  -76.0456769892 delta = 8.76623e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000485641
  iter    15 energy =  -76.0456769892 delta = 1.39838e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000485641
  iter    16 energy =  -76.0456769892 delta = 1.00751e-08

  exact = 0.000000
        = -0.000000

  total scf energy =  -76.0456769892

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000485476
  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0142374495
       2   H   0.0231235977  -0.0000000000  -0.0071187248
       3   H  -0.0231235977  -0.0000000000  -0.0071187248

  Value of the MolecularEnergy:  -76.0456769892


  Gradient of the MolecularEnergy:
      1   -0.0160090252
      2    0.0314279268

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 2.665935e-09 (1.000000e-08) (computed)
      gradient_accuracy = 2.665935e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.905149  3.736351  5.161301  0.007496
        2    H    0.452574  0.544600  0.002825
        3    H    0.452574  0.544600  0.002825

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 5
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: HFK
      Sum of Functionals:
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         11.35 13.45
  NAO:                         0.04  0.03
  calc:                       11.01 13.12
    compute gradient:          2.46  2.99
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:   2.42  2.95
        grad:                  2.42  2.95
          integrate:           1.99  2.49
          two-body:            0.19  0.21
    vector:                    8.55 10.13
      density:                 0.00  0.01
      evals:                   0.01  0.03
      extrap:                  0.04  0.05
      fock:                    8.21  9.77
        integrate:             7.45  8.97
        start thread:          0.19  0.24
        stop thread:           0.00  0.00
  input:                       0.30  0.29
    vector:                    0.10  0.10
      density:                 0.01  0.01
      evals:                   0.01  0.01
      extrap:                  0.01  0.02
      fock:                    0.05  0.06
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sun Apr  7 06:35:46 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2ouhfk6311gssc2v.qci0000644001335200001440000000151410250460777023436 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
uhfk
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2ouhfksto3gc2v.out0000644001335200001440000001661310250460777023427 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:35:46 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      exact = 0.000000
            = 0.000000

      total scf energy =  -74.9607024827

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  alpha = [ 3 0 1 1 ]
  beta  = [ 3 0 1 1 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = uscf_h2ouhfksto3gc2v
    restart_file  = uscf_h2ouhfksto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133056311
  iter     1 energy =  -74.9607024827 delta = 7.73012e-01
  Total integration points = 46071
  Integrated electron density error = 0.000001551687
  iter     2 energy =  -74.9607024827 delta = 1.07402e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001551687
  iter     3 energy =  -74.9607024827 delta = 6.52020e-08
  Total integration points = 46071
  Integrated electron density error = 0.000001551687
  iter     4 energy =  -74.9607024827 delta = 3.45992e-08

  exact = 0.000000
        = 0.000000

  total scf energy =  -74.9607024827

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001551847
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0729842477
       2   H  -0.0120904562  -0.0000000000   0.0364921239
       3   H   0.0120904562  -0.0000000000   0.0364921239

  Value of the MolecularEnergy:  -74.9607024827


  Gradient of the MolecularEnergy:
      1    0.0601402085
      2    0.0033737908

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.997387e-09 (1.000000e-08) (computed)
      gradient_accuracy = 6.997387e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.404502  3.732558  4.671944
        2    H    0.202251  0.797749
        3    H    0.202251  0.797749

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 5
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: HFK
      Sum of Functionals:
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         1.79 2.18
  NAO:                        0.01 0.01
  calc:                       1.56 1.93
    compute gradient:         0.79 0.98
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.78 0.97
        grad:                 0.78 0.97
          integrate:          0.61 0.81
          two-body:           0.03 0.03
    vector:                   0.77 0.94
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.62 0.78
        integrate:            0.58 0.74
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.22 0.24
    vector:                   0.08 0.10
      density:                0.00 0.01
      evals:                  0.01 0.01
      extrap:                 0.02 0.02
      fock:                   0.05 0.06
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:35:48 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2ouhfksto3gc2v.qci0000644001335200001440000000151210250460777023364 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
uhfk
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2ouhfs6311gssc2v.in0000644001335200001440000000307510250460777023304 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2ouhfs6311gssc2v.out0000644001335200001440000002343210250460777023504 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:35:48 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      exact = 0.000000
            = 0.000000

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 4.99569

      Projecting the guess density.

        The number of electrons in the guess density = 5
        The number of electrons in the projected density = 4.99569

  alpha = [ 3 0 1 1 ]
  beta  = [ 3 0 1 1 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = uscf_h2ouhfs6311gssc2v
    restart_file  = uscf_h2ouhfs6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000218405554
  iter     1 energy =  -74.8325688471 delta = 9.87876e-02
  Total integration points = 4049
  Integrated electron density error = -0.000204743925
  iter     2 energy =  -75.2088607920 delta = 4.53747e-02
  Total integration points = 11317
  Integrated electron density error = -0.000008362963
  iter     3 energy =  -75.2124704021 delta = 9.82286e-03
  Total integration points = 11317
  Integrated electron density error = -0.000006308473
  iter     4 energy =  -75.2195697113 delta = 3.76195e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004344188
  iter     5 energy =  -75.2196378335 delta = 5.93974e-04
  Total integration points = 24639
  Integrated electron density error = -0.000004346441
  iter     6 energy =  -75.2196733111 delta = 2.53989e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000528567
  iter     7 energy =  -75.2196729860 delta = 8.29209e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000528515
  iter     8 energy =  -75.2196730646 delta = 2.32185e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000528355
  iter     9 energy =  -75.2196730740 delta = 8.19684e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000528383
  iter    10 energy =  -75.2196730757 delta = 3.56671e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000528395
  iter    11 energy =  -75.2196730906 delta = 1.57116e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000528393
  iter    12 energy =  -75.2196730907 delta = 6.86897e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000528399
  iter    13 energy =  -75.2196730907 delta = 2.93024e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000528397
  iter    14 energy =  -75.2196730907 delta = 1.31804e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000528397
  iter    15 energy =  -75.2196730907 delta = 5.96781e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000528397
  iter    16 energy =  -75.2196730907 delta = 2.59506e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000528397
  iter    17 energy =  -75.2196730907 delta = 1.15844e-08

  exact = 0.000000
        = 0.000000

  total scf energy =  -75.2196730907

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000528627
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0350752328
       2   H  -0.0123601760   0.0000000000   0.0175376164
       3   H   0.0123601760  -0.0000000000   0.0175376164

  Value of the MolecularEnergy:  -75.2196730907


  Gradient of the MolecularEnergy:
      1    0.0302516481
      2   -0.0084991255

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.215795e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.215795e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.904624  3.735527  5.162463  0.006634
        2    H    0.452312  0.544659  0.003029
        3    H    0.452312  0.544659  0.003029

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 5
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         12.66 15.48
  NAO:                         0.03  0.03
  calc:                       12.35 15.15
    compute gradient:          2.44  3.07
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:   2.40  3.03
        grad:                  2.40  3.03
          integrate:           1.97  2.54
          two-body:            0.20  0.24
    vector:                    9.91 12.08
      density:                 0.01  0.01
      evals:                   0.03  0.03
      extrap:                  0.05  0.05
      fock:                    9.53 11.70
        integrate:             8.75 10.86
        start thread:          0.22  0.25
        stop thread:           0.00  0.00
  input:                       0.28  0.29
    vector:                    0.10  0.10
      density:                 0.01  0.01
      evals:                   0.02  0.01
      extrap:                  0.03  0.02
      fock:                    0.03  0.06
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sun Apr  7 06:36:04 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2ouhfs6311gssc2v.qci0000644001335200001440000000151410250460777023446 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
uhfs
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2ouhfssto3gc2v.in0000644001335200001440000000307310250460777023232 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "HFS"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2ouhfssto3gc2v.out0000644001335200001440000002161010250460777023430 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:36:04 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      exact = 0.000000
            = 0.000000

      total scf energy =  -74.9607024827

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  alpha = [ 3 0 1 1 ]
  beta  = [ 3 0 1 1 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = uscf_h2ouhfssto3gc2v
    restart_file  = uscf_h2ouhfssto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133056311
  iter     1 energy =  -74.0570845990 delta = 7.73012e-01
  Total integration points = 11317
  Integrated electron density error = 0.000020329850
  iter     2 energy =  -74.0575241131 delta = 8.82306e-03
  Total integration points = 11317
  Integrated electron density error = 0.000020313620
  iter     3 energy =  -74.0575427207 delta = 2.41897e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000639313
  iter     4 energy =  -74.0575327974 delta = 9.51213e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000636353
  iter     5 energy =  -74.0575329191 delta = 1.74485e-04
  Total integration points = 46071
  Integrated electron density error = 0.000001552822
  iter     6 energy =  -74.0575282598 delta = 5.23846e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001552749
  iter     7 energy =  -74.0575282608 delta = 1.71164e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001552737
  iter     8 energy =  -74.0575282609 delta = 5.94262e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001552734
  iter     9 energy =  -74.0575282609 delta = 2.17654e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001552732
  iter    10 energy =  -74.0575282609 delta = 7.51043e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001552731
  iter    11 energy =  -74.0575282609 delta = 2.68537e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001552730
  iter    12 energy =  -74.0575282609 delta = 9.78671e-08
  Total integration points = 46071
  Integrated electron density error = 0.000001552730
  iter    13 energy =  -74.0575282609 delta = 3.58693e-08
  Total integration points = 46071
  Integrated electron density error = 0.000001552731
  iter    14 energy =  -74.0575282609 delta = 1.27665e-08

  exact = 0.000000
        = 0.000000

  total scf energy =  -74.0575282609

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001552894
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1296839013
       2   H  -0.0481509779   0.0000000000   0.0648419507
       3   H   0.0481509779   0.0000000000   0.0648419507

  Value of the MolecularEnergy:  -74.0575282609


  Gradient of the MolecularEnergy:
      1    0.1123546059
      2   -0.0352120996

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.785783e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.785783e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.394018  3.742155  4.651863
        2    H    0.197009  0.802991
        3    H    0.197009  0.802991

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 5
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         3.42 4.09
  NAO:                        0.01 0.01
  calc:                       3.19 3.83
    compute gradient:         0.74 0.88
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.73 0.87
        grad:                 0.73 0.87
          integrate:          0.58 0.70
          two-body:           0.03 0.03
    vector:                   2.44 2.95
      density:                0.00 0.01
      evals:                  0.01 0.01
      extrap:                 0.04 0.03
      fock:                   2.23 2.75
        integrate:            2.11 2.61
        start thread:         0.01 0.01
        stop thread:          0.00 0.00
  input:                      0.22 0.24
    vector:                   0.07 0.10
      density:                0.01 0.01
      evals:                  0.00 0.01
      extrap:                 0.02 0.02
      fock:                   0.04 0.06
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:36:08 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2ouhfssto3gc2v.qci0000644001335200001440000000151210250460777023374 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
uhfs
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2ouhfsto3gc2v.in0000644001335200001440000000301410250460777023042 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2ouhfsto3gc2v.out0000644001335200001440000001442710250460777023255 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:36:08 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      exact = 0.000000
            = 0.000000

      total scf energy =  -74.9607024827

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  alpha = [ 3 0 1 1 ]
  beta  = [ 3 0 1 1 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = uscf_h2ouhfsto3gc2v
    restart_file  = uscf_h2ouhfsto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    9.1571164588

  iter     1 energy =  -74.9607024827 delta = 7.73012e-01
  iter     2 energy =  -74.9607024827 delta = 1.07402e-07
  iter     3 energy =  -74.9607024827 delta = 6.52020e-08
  iter     4 energy =  -74.9607024827 delta = 3.45992e-08

  exact = 0.000000
        = 0.000000

  total scf energy =  -74.9607024827

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0729842477
       2   H  -0.0120904562  -0.0000000000   0.0364921239
       3   H   0.0120904562  -0.0000000000   0.0364921239

  Value of the MolecularEnergy:  -74.9607024827


  Gradient of the MolecularEnergy:
      1    0.0601402085
      2    0.0033737908

  Function Parameters:
    value_accuracy    = 6.997387e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.997387e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3693729440]
         2     H [    0.7839758990     0.0000000000    -0.1846864720]
         3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.96000    1    2         O-H
      STRE       s2     0.96000    1    3         O-H
    Bends:
      BEND       b1   109.50000    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 7
    nshell = 4
    nprim  = 12
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    O   -0.404502  3.732558  4.671944
      2    H    0.202251  0.797749
      3    H    0.202251  0.797749

  SCF Parameters:
    maxiter = 100
    density_reset_frequency = 10
    level_shift = 0.250000

  UnrestrictedSCF Parameters:
    charge = 0.0000000000
    nalpha = 5
    nbeta = 5
    alpha = [ 3 0 1 1 ]
    beta  = [ 3 0 1 1 ]

                               CPU Wall
mpqc:                         0.30 0.33
  NAO:                        0.01 0.01
  calc:                       0.07 0.09
    compute gradient:         0.03 0.04
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.02 0.03
    vector:                   0.04 0.05
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.03 0.03
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.22 0.24
    vector:                   0.08 0.10
      density:                0.00 0.01
      evals:                  0.02 0.01
      extrap:                 0.02 0.02
      fock:                   0.03 0.06
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:36:08 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2ouhfsto3gc2v.qci0000644001335200001440000000151110250460777023210 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
uhf
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oukmlyp6311gssc2v.in0000644001335200001440000000307710406111425023644 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "KMLYP"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oukmlyp6311gssc2v.out0000644001335200001440000002503210406111425024040 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.1-beta

  Machine:    x86_64-unknown-linux-gnu
  User:       mlleinin@pulsar
  Start Time: Tue Feb 21 01:18:07 2006

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/6-311gSS.kv.
      Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      Beginning iterations.  Basis is STO-3G.
                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
                       565 integrals
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
                       565 integrals
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
                       565 integrals
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
                       565 integrals
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
                       565 integrals
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
                       565 integrals
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
                       565 integrals
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
                       565 integrals
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      exact = 0.000000
            = 0.000000

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(basis):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 4.99569

      Projecting the guess density.

        The number of electrons in the guess density = 5
        The number of electrons in the projected density = 4.99569

  alpha = [ 3 0 1 1 ]
  beta  = [ 3 0 1 1 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ./uscf_h2oukmlyp6311gssc2v
    restart_file  = ./uscf_h2oukmlyp6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    9.1571164588

  Beginning iterations.  Basis is 6-311G**.
                 76172 integrals
  Total integration points = 4009
  Integrated electron density error = -0.000221169879
  iter     1 energy =  -75.9632490646 delta = 9.87876e-02
                 76171 integrals
  Total integration points = 4009
  Integrated electron density error = -0.000233239690
  iter     2 energy =  -76.2890658929 delta = 3.64809e-02
                 76170 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000009391984
  iter     3 energy =  -76.3023496586 delta = 6.96660e-03
                 76092 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000008075179
  iter     4 energy =  -76.3039470990 delta = 2.60067e-03
                 76158 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000005833068
  iter     5 energy =  -76.3042176781 delta = 9.77697e-04
                 76159 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000005849071
  iter     6 energy =  -76.3042688892 delta = 5.22482e-04
                 76132 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000005847597
  iter     7 energy =  -76.3042746815 delta = 1.86384e-04
                 76153 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000508032
  iter     8 energy =  -76.3042749334 delta = 7.24125e-05
                 76126 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507908
  iter     9 energy =  -76.3042750555 delta = 2.77705e-05
                 76111 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507868
  iter    10 energy =  -76.3042750721 delta = 1.07180e-05
                 76172 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507834
  iter    11 energy =  -76.3042750972 delta = 3.70793e-06
                 76106 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507833
  iter    12 energy =  -76.3042750974 delta = 1.09736e-06
                 75999 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507832
  iter    13 energy =  -76.3042750974 delta = 3.33163e-07
                 76136 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507834
  iter    14 energy =  -76.3042750974 delta = 8.14179e-08
                 76145 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507834
  iter    15 energy =  -76.3042750974 delta = 2.95414e-08

  exact = 0.000000
        = -0.000000

  total scf energy =  -76.3042750974

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000000507630
  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0070119474
       2   H   0.0173497115   0.0000000000  -0.0035059737
       3   H  -0.0173497115  -0.0000000000  -0.0035059737

  Value of the MolecularEnergy:  -76.3042750974


  Gradient of the MolecularEnergy:
      1   -0.0091123504
      2    0.0246896935

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 8.981222e-09 (1.000000e-08) (computed)
      gradient_accuracy = 8.981222e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    Electronic basis:
      GaussianBasisSet:
        nbasis = 30
        nshell = 13
        nprim  = 24
        name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.917749  3.737666  5.172879  0.007203
        2    H    0.458874  0.538181  0.002945
        3    H    0.458874  0.538181  0.002945

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 5
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: KMLYP
      Sum of Functionals:
        +0.5570000000000001 Hartree-Fock Exchange
        +0.4430000000000000
          Object of type SlaterXFunctional
        +0.5520000000000000
          Object of type VWN1LCFunctional
        +0.4480000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         17.04 17.23
  NAO:                         0.01  0.01
  calc:                       16.94 17.13
    compute gradient:          6.52  6.53
      nuc rep:                 0.00  0.00
      one electron gradient:   0.01  0.01
      overlap gradient:        0.00  0.00
      two electron gradient:   6.50  6.52
        grad:                  6.50  6.52
          integrate:           6.38  6.39
          two-body:            0.08  0.08
    vector:                   10.42 10.60
      density:                 0.00  0.00
      evals:                   0.02  0.01
      extrap:                  0.00  0.01
      fock:                   10.33 10.50
        integrate:            10.06 10.24
        start thread:          0.12  0.13
        stop thread:           0.00  0.00
  input:                       0.09  0.08
    vector:                    0.02  0.02
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.00
      fock:                    0.02  0.01
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Tue Feb 21 01:18:24 2006

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oukmlyp6311gssc2v.qci0000644001335200001440000000151610406111425024006 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
ub3lyp
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oukmlypsto3gc2v.in0000644001335200001440000000307510406111425023572 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "KMLYP"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oukmlypsto3gc2v.out0000644001335200001440000002256310406111426023777 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.1-beta

  Machine:    x86_64-unknown-linux-gnu
  User:       mlleinin@pulsar
  Start Time: Tue Feb 21 01:18:31 2006

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.
      Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      Beginning iterations.  Basis is STO-3G.
                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
                       565 integrals
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
                       565 integrals
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
                       565 integrals
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
                       565 integrals
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
                       565 integrals
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
                       565 integrals
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
                       565 integrals
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
                       565 integrals
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      exact = 0.000000
            = 0.000000

      total scf energy =  -74.9607024827

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  alpha = [ 3 0 1 1 ]
  beta  = [ 3 0 1 1 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = ./uscf_h2oukmlypsto3gc2v
    restart_file  = ./uscf_h2oukmlypsto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    9.1571164588

  Beginning iterations.  Basis is STO-3G.
                   565 integrals
  Total integration points = 4009
  Integrated electron density error = 0.000129873925
  iter     1 energy =  -75.1917753044 delta = 7.73012e-01
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000020579595
  iter     2 energy =  -75.1919329581 delta = 4.96873e-03
                   565 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000001909974
  iter     3 energy =  -75.1919274027 delta = 9.26690e-04
                   565 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000001909389
  iter     4 energy =  -75.1919279450 delta = 3.24727e-04
                   565 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000001909887
  iter     5 energy =  -75.1919280780 delta = 2.15348e-04
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552177
  iter     6 energy =  -75.1919264059 delta = 5.00456e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552073
  iter     7 energy =  -75.1919264064 delta = 1.19553e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552081
  iter     8 energy =  -75.1919264064 delta = 2.95010e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552077
  iter     9 energy =  -75.1919264064 delta = 7.20220e-07
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552075
  iter    10 energy =  -75.1919264064 delta = 1.78953e-07
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552075
  iter    11 energy =  -75.1919264064 delta = 4.02813e-08

  exact = 0.000000
        = 0.000000

  total scf energy =  -75.1919264064

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total integration points = 46071
  Integrated electron density error = 0.000001552238
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0834604988
       2   H  -0.0193618974  -0.0000000000   0.0417302494
       3   H   0.0193618974   0.0000000000   0.0417302494

  Value of the MolecularEnergy:  -75.1919264064


  Gradient of the MolecularEnergy:
      1    0.0699130944
      2   -0.0046960794

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 9.677420e-09 (1.000000e-08) (computed)
      gradient_accuracy = 9.677420e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    Electronic basis:
      GaussianBasisSet:
        nbasis = 7
        nshell = 4
        nprim  = 12
        name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.426018  3.738409  4.687609
        2    H    0.213009  0.786991
        3    H    0.213009  0.786991

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 5
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: KMLYP
      Sum of Functionals:
        +0.5570000000000001 Hartree-Fock Exchange
        +0.4430000000000000
          Object of type SlaterXFunctional
        +0.5520000000000000
          Object of type VWN1LCFunctional
        +0.4480000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         3.19 3.19
  NAO:                        0.00 0.00
  calc:                       3.12 3.12
    compute gradient:         0.78 0.78
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.78 0.78
        grad:                 0.78 0.78
          integrate:          0.74 0.74
          two-body:           0.00 0.01
    vector:                   2.33 2.34
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.01
      fock:                   2.28 2.29
        integrate:            2.26 2.26
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.07 0.07
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.01
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Tue Feb 21 01:18:34 2006

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oukmlypsto3gc2v.qci0000644001335200001440000000151410406111426023735 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
ub3lyp
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oupbe6311gssc2v.in0000644001335200001440000000307510250460777023272 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "PBE"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oupbe6311gssc2v.out0000644001335200001440000002353410250460777023475 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:36:09 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      exact = 0.000000
            = 0.000000

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 4.99569

      Projecting the guess density.

        The number of electrons in the guess density = 5
        The number of electrons in the projected density = 4.99569

  alpha = [ 3 0 1 1 ]
  beta  = [ 3 0 1 1 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = uscf_h2oupbe6311gssc2v
    restart_file  = uscf_h2oupbe6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000218405554
  iter     1 energy =  -76.0043113009 delta = 9.87876e-02
  Total integration points = 4049
  Integrated electron density error = -0.000210651748
  iter     2 energy =  -76.3507526327 delta = 4.21632e-02
  Total integration points = 11317
  Integrated electron density error = -0.000009069078
  iter     3 energy =  -76.3562937200 delta = 7.59521e-03
  Total integration points = 11317
  Integrated electron density error = -0.000007267326
  iter     4 energy =  -76.3589671432 delta = 3.21954e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004395055
  iter     5 energy =  -76.3592760521 delta = 7.10287e-04
  Total integration points = 24639
  Integrated electron density error = -0.000004396658
  iter     6 energy =  -76.3593090605 delta = 2.82710e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000535039
  iter     7 energy =  -76.3593114997 delta = 7.54260e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000535002
  iter     8 energy =  -76.3593115831 delta = 2.45216e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000534913
  iter     9 energy =  -76.3593115972 delta = 9.93195e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000534897
  iter    10 energy =  -76.3593116000 delta = 4.21558e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000534909
  iter    11 energy =  -76.3593116136 delta = 1.83320e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000534909
  iter    12 energy =  -76.3593116137 delta = 7.66565e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000534915
  iter    13 energy =  -76.3593116137 delta = 3.28853e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000534913
  iter    14 energy =  -76.3593116137 delta = 1.49450e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000534913
  iter    15 energy =  -76.3593116137 delta = 6.55318e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000534913
  iter    16 energy =  -76.3593116137 delta = 2.80888e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000534913
  iter    17 energy =  -76.3593116137 delta = 1.18649e-08

  exact = 0.000000
        = -0.000000

  total scf energy =  -76.3593116137

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000535140
  Total Gradient:
       1   O   0.0000000001   0.0000000009  -0.0217458274
       2   H   0.0000014067  -0.0000000009   0.0108729138
       3   H  -0.0000014068  -0.0000000000   0.0108729136

  Value of the MolecularEnergy:  -76.3593116137


  Gradient of the MolecularEnergy:
      1    0.0171766164
      2    0.0065737867

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.618549e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.618549e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.887291  3.740663  5.140168  0.006460
        2    H    0.443646  0.553289  0.003065
        3    H    0.443646  0.553289  0.003065

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 5
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: PBE
      Sum of Functionals:
        +1.0000000000000000
          Object of type PBEXFunctional
        +1.0000000000000000
          Object of type PBECFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         45.96 71.22
  NAO:                         0.04  0.03
  calc:                       45.63 70.87
    compute gradient:         12.05 16.70
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  12.01 16.66
        grad:                 12.01 16.66
          integrate:          11.55 16.19
          two-body:            0.20  0.22
    vector:                   33.58 54.17
      density:                 0.00  0.01
      evals:                   0.04  0.03
      extrap:                  0.04  0.05
      fock:                   33.21 53.79
        integrate:            32.42 53.00
        start thread:          0.17  0.20
        stop thread:           0.00  0.01
  input:                       0.29  0.31
    vector:                    0.09  0.10
      density:                 0.01  0.01
      evals:                   0.00  0.01
      extrap:                  0.01  0.02
      fock:                    0.07  0.06
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sun Apr  7 06:37:20 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oupbe6311gssc2v.qci0000644001335200001440000000151410250460777023434 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
upbe
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oupbesto3gc2v.in0000644001335200001440000000307310250460777023220 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "PBE"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oupbesto3gc2v.out0000644001335200001440000002200010250460777023410 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:37:20 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      exact = 0.000000
            = 0.000000

      total scf energy =  -74.9607024827

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  alpha = [ 3 0 1 1 ]
  beta  = [ 3 0 1 1 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = uscf_h2oupbesto3gc2v
    restart_file  = uscf_h2oupbesto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133056311
  iter     1 energy =  -75.2220901133 delta = 7.73012e-01
  Total integration points = 4049
  Integrated electron density error = 0.000132106989
  iter     2 energy =  -75.2226508795 delta = 1.27383e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020255872
  iter     3 energy =  -75.2228678373 delta = 3.16330e-03
  Total integration points = 11317
  Integrated electron density error = 0.000020223927
  iter     4 energy =  -75.2228703923 delta = 1.05838e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000622943
  iter     5 energy =  -75.2228660269 delta = 2.86258e-04
  Total integration points = 46071
  Integrated electron density error = 0.000001555465
  iter     6 energy =  -75.2228685693 delta = 7.81918e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555337
  iter     7 energy =  -75.2228685713 delta = 2.46859e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555318
  iter     8 energy =  -75.2228685715 delta = 8.31239e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555315
  iter     9 energy =  -75.2228685715 delta = 2.75178e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555313
  iter    10 energy =  -75.2228685715 delta = 1.00885e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555311
  iter    11 energy =  -75.2228685715 delta = 3.61505e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001555310
  iter    12 energy =  -75.2228685715 delta = 1.27099e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001555311
  iter    13 energy =  -75.2228685715 delta = 4.49357e-08
  Total integration points = 46071
  Integrated electron density error = 0.000001555311
  iter    14 energy =  -75.2228685715 delta = 1.65984e-08

  exact = 0.000000
        = -0.000000

  total scf energy =  -75.2228685715

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001555473
  Total Gradient:
       1   O  -0.0000000005  -0.0000000246  -0.1261640060
       2   H  -0.0430499022   0.0000000123   0.0630820031
       3   H   0.0430499026   0.0000000122   0.0630820029

  Value of the MolecularEnergy:  -75.2228685715


  Gradient of the MolecularEnergy:
      1    0.1085235529
      2   -0.0283936524

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.883797e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.883797e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.400756  3.753407  4.647349
        2    H    0.200378  0.799622
        3    H    0.200378  0.799622

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 5
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: PBE
      Sum of Functionals:
        +1.0000000000000000
          Object of type PBEXFunctional
        +1.0000000000000000
          Object of type PBECFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         11.88 14.94
  NAO:                         0.01  0.01
  calc:                       11.62 14.64
    compute gradient:          1.91  2.39
      nuc rep:                 0.00  0.00
      one electron gradient:   0.01  0.01
      overlap gradient:        0.00  0.00
      two electron gradient:   1.90  2.38
        grad:                  1.90  2.38
          integrate:           1.74  2.22
          two-body:            0.03  0.03
    vector:                    9.71 12.25
      density:                 0.00  0.01
      evals:                   0.02  0.01
      extrap:                  0.03  0.03
      fock:                    9.51 12.05
        integrate:             9.37 11.91
        start thread:          0.00  0.00
        stop thread:           0.00  0.00
  input:                       0.25  0.29
    vector:                    0.12  0.14
      density:                 0.00  0.01
      evals:                   0.01  0.01
      extrap:                  0.02  0.02
      fock:                    0.06  0.06
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sun Apr  7 06:37:35 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oupbesto3gc2v.qci0000644001335200001440000000151210250460777023362 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
upbe
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oupw916311gssc2v.in0000644001335200001440000000307610250460777023325 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "PW91"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oupw916311gssc2v.out0000644001335200001440000002354110250460777023525 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:37:35 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      exact = 0.000000
            = 0.000000

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 4.99569

      Projecting the guess density.

        The number of electrons in the guess density = 5
        The number of electrons in the projected density = 4.99569

  alpha = [ 3 0 1 1 ]
  beta  = [ 3 0 1 1 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = uscf_h2oupw916311gssc2v
    restart_file  = uscf_h2oupw916311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000218405554
  iter     1 energy =  -76.0596542398 delta = 9.87876e-02
  Total integration points = 4049
  Integrated electron density error = -0.000210608035
  iter     2 energy =  -76.4086816906 delta = 4.19984e-02
  Total integration points = 11317
  Integrated electron density error = -0.000009036584
  iter     3 energy =  -76.4146370816 delta = 7.24234e-03
  Total integration points = 11317
  Integrated electron density error = -0.000007288346
  iter     4 energy =  -76.4166364607 delta = 3.11404e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004379894
  iter     5 energy =  -76.4170449434 delta = 8.22385e-04
  Total integration points = 24639
  Integrated electron density error = -0.000004382990
  iter     6 energy =  -76.4170799894 delta = 2.97640e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000540425
  iter     7 energy =  -76.4170822350 delta = 7.56528e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000540365
  iter     8 energy =  -76.4170823268 delta = 2.56388e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000540299
  iter     9 energy =  -76.4170823451 delta = 1.09316e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000540277
  iter    10 energy =  -76.4170823488 delta = 4.72954e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000540289
  iter    11 energy =  -76.4170823613 delta = 2.08193e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000540290
  iter    12 energy =  -76.4170823614 delta = 8.66602e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000540295
  iter    13 energy =  -76.4170823614 delta = 3.73986e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000540295
  iter    14 energy =  -76.4170823614 delta = 1.69038e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000540294
  iter    15 energy =  -76.4170823614 delta = 7.46456e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000540294
  iter    16 energy =  -76.4170823614 delta = 3.24550e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000540294
  iter    17 energy =  -76.4170823614 delta = 1.40276e-08

  exact = 0.000000
        = -0.000000

  total scf energy =  -76.4170823614

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000540562
  Total Gradient:
       1   O   0.0000000000   0.0000000010  -0.0204694357
       2   H   0.0006454380  -0.0000000005   0.0102347179
       3   H  -0.0006454380  -0.0000000005   0.0102347179

  Value of the MolecularEnergy:  -76.4170823614


  Gradient of the MolecularEnergy:
      1    0.0160357458
      2    0.0071832145

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.294324e-09 (1.000000e-08) (computed)
      gradient_accuracy = 6.294324e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.888367  3.740576  5.141340  0.006451
        2    H    0.444183  0.552769  0.003048
        3    H    0.444183  0.552769  0.003048

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 5
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: PW91
      Sum of Functionals:
        +1.0000000000000000
          Object of type PW91XFunctional
        +1.0000000000000000
          Object of type PW91CFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         53.50 75.90
  NAO:                         0.03  0.03
  calc:                       53.15 75.58
    compute gradient:         12.50 16.70
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  12.46 16.66
        grad:                 12.46 16.66
          integrate:          12.02 16.21
          two-body:            0.20  0.22
    vector:                   40.65 58.88
      density:                 0.03  0.01
      evals:                   0.02  0.03
      extrap:                  0.06  0.05
      fock:                   40.28 58.51
        integrate:            39.52 57.71
        start thread:          0.19  0.20
        stop thread:           0.00  0.01
  input:                       0.31  0.28
    vector:                    0.12  0.10
      density:                 0.01  0.01
      evals:                   0.01  0.01
      extrap:                  0.01  0.02
      fock:                    0.06  0.06
        start thread:          0.02  0.00
        stop thread:           0.01  0.00

  End Time: Sun Apr  7 06:38:51 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oupw916311gssc2v.qci0000644001335200001440000000151510250460777023467 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
upw91
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oupw91sto3gc2v.in0000644001335200001440000000307410250460777023253 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "PW91"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oupw91sto3gc2v.out0000644001335200001440000002200510250460777023447 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:38:51 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      exact = 0.000000
            = 0.000000

      total scf energy =  -74.9607024827

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  alpha = [ 3 0 1 1 ]
  beta  = [ 3 0 1 1 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = uscf_h2oupw91sto3gc2v
    restart_file  = uscf_h2oupw91sto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133056311
  iter     1 energy =  -75.2759870744 delta = 7.73012e-01
  Total integration points = 4049
  Integrated electron density error = 0.000132213307
  iter     2 energy =  -75.2765312489 delta = 1.23732e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020264708
  iter     3 energy =  -75.2765478294 delta = 3.13869e-03
  Total integration points = 11317
  Integrated electron density error = 0.000020235539
  iter     4 energy =  -75.2765505110 delta = 1.03719e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000621992
  iter     5 energy =  -75.2765411823 delta = 2.89809e-04
  Total integration points = 46071
  Integrated electron density error = 0.000001555459
  iter     6 energy =  -75.2765439892 delta = 8.41768e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555333
  iter     7 energy =  -75.2765439917 delta = 2.85879e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555304
  iter     8 energy =  -75.2765439920 delta = 9.48524e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555307
  iter     9 energy =  -75.2765439920 delta = 4.09819e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555302
  iter    10 energy =  -75.2765439920 delta = 7.80281e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001555301
  iter    11 energy =  -75.2765439920 delta = 2.70083e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001555300
  iter    12 energy =  -75.2765439920 delta = 9.40935e-08
  Total integration points = 46071
  Integrated electron density error = 0.000001555301
  iter    13 energy =  -75.2765439920 delta = 3.35380e-08
  Total integration points = 46071
  Integrated electron density error = 0.000001555301
  iter    14 energy =  -75.2765439920 delta = 1.22231e-08

  exact = 0.000000
        = -0.000000

  total scf energy =  -75.2765439920

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001555464
  Total Gradient:
       1   O  -0.0000000003  -0.0000000138  -0.1256037809
       2   H  -0.0430292870   0.0000000069   0.0628018905
       3   H   0.0430292873   0.0000000069   0.0628018904

  Value of the MolecularEnergy:  -75.2765439920


  Gradient of the MolecularEnergy:
      1    0.1080767880
      2   -0.0285310984

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.123601e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.123601e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.402521  3.753536  4.648985
        2    H    0.201260  0.798740
        3    H    0.201260  0.798740

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 5
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: PW91
      Sum of Functionals:
        +1.0000000000000000
          Object of type PW91XFunctional
        +1.0000000000000000
          Object of type PW91CFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         17.64 22.80
  NAO:                         0.01  0.01
  calc:                       17.41 22.52
    compute gradient:          2.48  3.37
      nuc rep:                 0.00  0.00
      one electron gradient:   0.01  0.01
      overlap gradient:        0.00  0.00
      two electron gradient:   2.47  3.37
        grad:                  2.47  3.37
          integrate:           2.30  3.20
          two-body:            0.04  0.03
    vector:                   14.92 19.14
      density:                 0.01  0.01
      evals:                   0.00  0.01
      extrap:                  0.02  0.03
      fock:                   14.73 18.95
        integrate:            14.56 18.80
        start thread:          0.00  0.00
        stop thread:           0.00  0.00
  input:                       0.22  0.27
    vector:                    0.08  0.09
      density:                 0.00  0.01
      evals:                   0.02  0.01
      extrap:                  0.02  0.01
      fock:                    0.04  0.06
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sun Apr  7 06:39:14 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2oupw91sto3gc2v.qci0000644001335200001440000000151310250460777023415 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
upw91
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2ouspz816311gssc2v.in0000644001335200001440000000307710250460777023513 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "SPZ81"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2ouspz816311gssc2v.out0000644001335200001440000002354610250460777023717 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:39:14 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      exact = 0.000000
            = 0.000000

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 4.99569

      Projecting the guess density.

        The number of electrons in the guess density = 5
        The number of electrons in the projected density = 4.99569

  alpha = [ 3 0 1 1 ]
  beta  = [ 3 0 1 1 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = uscf_h2ouspz816311gssc2v
    restart_file  = uscf_h2ouspz816311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000218405554
  iter     1 energy =  -75.5001827295 delta = 9.87876e-02
  Total integration points = 4049
  Integrated electron density error = -0.000207398109
  iter     2 energy =  -75.8708410593 delta = 4.35067e-02
  Total integration points = 11317
  Integrated electron density error = -0.000008342310
  iter     3 energy =  -75.8761145209 delta = 7.87892e-03
  Total integration points = 11317
  Integrated electron density error = -0.000006633583
  iter     4 energy =  -75.8787860375 delta = 3.03822e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004372610
  iter     5 energy =  -75.8790062345 delta = 6.36922e-04
  Total integration points = 24639
  Integrated electron density error = -0.000004375692
  iter     6 energy =  -75.8790466919 delta = 3.06743e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000533457
  iter     7 energy =  -75.8790499763 delta = 8.76261e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000533229
  iter     8 energy =  -75.8790500740 delta = 2.62748e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000533174
  iter     9 energy =  -75.8790500891 delta = 1.05157e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000533147
  iter    10 energy =  -75.8790500918 delta = 4.40626e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000533160
  iter    11 energy =  -75.8790501031 delta = 1.90751e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000533161
  iter    12 energy =  -75.8790501032 delta = 8.10723e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000533166
  iter    13 energy =  -75.8790501032 delta = 3.35202e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000533165
  iter    14 energy =  -75.8790501032 delta = 1.44426e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000533164
  iter    15 energy =  -75.8790501032 delta = 6.24400e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000533164
  iter    16 energy =  -75.8790501032 delta = 2.71222e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000533164
  iter    17 energy =  -75.8790501032 delta = 1.15461e-08

  exact = 0.000000
        = 0.000000

  total scf energy =  -75.8790501032

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000533372
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0206807268
       2   H  -0.0022596437   0.0000000000   0.0103403634
       3   H   0.0022596437  -0.0000000000   0.0103403634

  Value of the MolecularEnergy:  -75.8790501032


  Gradient of the MolecularEnergy:
      1    0.0168010253
      2    0.0027581451

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.233345e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.233345e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.913078  3.737332  5.169040  0.006706
        2    H    0.456539  0.540366  0.003095
        3    H    0.456539  0.540366  0.003095

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 5
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: SPZ81
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type PZ81LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         13.30 16.08
  NAO:                         0.03  0.03
  calc:                       12.97 15.75
    compute gradient:          2.42  2.97
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:   2.38  2.93
        grad:                  2.38  2.93
          integrate:           1.96  2.46
          two-body:            0.18  0.21
    vector:                   10.55 12.78
      density:                 0.02  0.01
      evals:                   0.04  0.03
      extrap:                  0.04  0.05
      fock:                   10.20 12.40
        integrate:             9.45 11.56
        start thread:          0.14  0.25
        stop thread:           0.00  0.00
  input:                       0.30  0.29
    vector:                    0.11  0.10
      density:                 0.02  0.01
      evals:                   0.00  0.01
      extrap:                  0.00  0.02
      fock:                    0.08  0.06
        start thread:          0.01  0.01
        stop thread:           0.00  0.00

  End Time: Sun Apr  7 06:39:30 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2ouspz816311gssc2v.qci0000644001335200001440000000151610250460777023655 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
uspz81
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2ouspz81sto3gc2v.in0000644001335200001440000000307510250460777023441 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "SPZ81"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2ouspz81sto3gc2v.out0000644001335200001440000002126110250460777023637 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:39:30 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      exact = 0.000000
            = 0.000000

      total scf energy =  -74.9607024827

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  alpha = [ 3 0 1 1 ]
  beta  = [ 3 0 1 1 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = uscf_h2ouspz81sto3gc2v
    restart_file  = uscf_h2ouspz81sto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133056311
  iter     1 energy =  -74.7244402807 delta = 7.73012e-01
  Total integration points = 11317
  Integrated electron density error = 0.000020499896
  iter     2 energy =  -74.7248421694 delta = 7.47728e-03
  Total integration points = 11317
  Integrated electron density error = 0.000020406598
  iter     3 energy =  -74.7248627873 delta = 3.17510e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000638647
  iter     4 energy =  -74.7248582077 delta = 7.64508e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000635767
  iter     5 energy =  -74.7248584110 delta = 1.56029e-04
  Total integration points = 46071
  Integrated electron density error = 0.000001552929
  iter     6 energy =  -74.7248546931 delta = 3.55100e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001552878
  iter     7 energy =  -74.7248546935 delta = 8.47413e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001552874
  iter     8 energy =  -74.7248546936 delta = 2.05500e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001552871
  iter     9 energy =  -74.7248546936 delta = 6.66796e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001552870
  iter    10 energy =  -74.7248546936 delta = 1.78345e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001552870
  iter    11 energy =  -74.7248546936 delta = 8.28500e-08
  Total integration points = 46071
  Integrated electron density error = 0.000001552870
  iter    12 energy =  -74.7248546936 delta = 1.92930e-08

  exact = 0.000000
        = -0.000000

  total scf energy =  -74.7248546936

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001553018
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1166322582
       2   H  -0.0401203278   0.0000000000   0.0583161291
       3   H   0.0401203278   0.0000000000   0.0583161291

  Value of the MolecularEnergy:  -74.7248546936


  Gradient of the MolecularEnergy:
      1    0.1003910523
      2   -0.0267473890

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.250107e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.250107e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.417930  3.744691  4.673239
        2    H    0.208965  0.791035
        3    H    0.208965  0.791035

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 5
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: SPZ81
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type PZ81LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         3.65 4.28
  NAO:                        0.01 0.01
  calc:                       3.38 4.04
    compute gradient:         0.84 1.10
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.83 1.09
        grad:                 0.83 1.09
          integrate:          0.67 0.93
          two-body:           0.02 0.03
    vector:                   2.54 2.93
      density:                0.00 0.01
      evals:                  0.01 0.01
      extrap:                 0.04 0.02
      fock:                   2.33 2.74
        integrate:            2.23 2.62
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.26 0.24
    vector:                   0.11 0.10
      density:                0.01 0.01
      evals:                  0.03 0.01
      extrap:                 0.01 0.01
      fock:                   0.06 0.06
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:39:34 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2ouspz81sto3gc2v.qci0000644001335200001440000000151410250460777023603 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
uspz81
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2ouxalpha6311gssc2v.in0000644001335200001440000000310010250460777023766 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "XALPHA"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2ouxalpha6311gssc2v.out0000644001335200001440000002345210250460777024203 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:39:34 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      exact = 0.000000
            = 0.000000

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 4.99569

      Projecting the guess density.

        The number of electrons in the guess density = 5
        The number of electrons in the projected density = 4.99569

  alpha = [ 3 0 1 1 ]
  beta  = [ 3 0 1 1 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = uscf_h2ouxalpha6311gssc2v
    restart_file  = uscf_h2ouxalpha6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000218405554
  iter     1 energy =  -75.2440042546 delta = 9.87876e-02
  Total integration points = 4049
  Integrated electron density error = -0.000206569420
  iter     2 energy =  -75.6170642413 delta = 4.35351e-02
  Total integration points = 11317
  Integrated electron density error = -0.000008269715
  iter     3 energy =  -75.6223446641 delta = 7.58651e-03
  Total integration points = 11317
  Integrated electron density error = -0.000006579454
  iter     4 energy =  -75.6244303330 delta = 2.99434e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004347788
  iter     5 energy =  -75.6247681486 delta = 7.46804e-04
  Total integration points = 24639
  Integrated electron density error = -0.000004350747
  iter     6 energy =  -75.6248130428 delta = 3.26649e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000539272
  iter     7 energy =  -75.6248113958 delta = 8.86068e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000539184
  iter     8 energy =  -75.6248115051 delta = 2.81994e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000539103
  iter     9 energy =  -75.6248115238 delta = 1.17158e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000539073
  iter    10 energy =  -75.6248115272 delta = 4.95715e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000539085
  iter    11 energy =  -75.6248115373 delta = 2.19274e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000539086
  iter    12 energy =  -75.6248115374 delta = 9.49389e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000539091
  iter    13 energy =  -75.6248115374 delta = 4.00376e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000539090
  iter    14 energy =  -75.6248115374 delta = 1.73612e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000539089
  iter    15 energy =  -75.6248115374 delta = 7.59355e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000539089
  iter    16 energy =  -75.6248115375 delta = 3.44683e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000539089
  iter    17 energy =  -75.6248115375 delta = 1.45243e-08

  exact = 0.000000
        = -0.000000

  total scf energy =  -75.6248115375

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000539447
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0213849509
       2   H  -0.0026984939   0.0000000000   0.0106924754
       3   H   0.0026984939  -0.0000000000   0.0106924754

  Value of the MolecularEnergy:  -75.6248115375


  Gradient of the MolecularEnergy:
      1    0.0174476813
      2    0.0022928526

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 7.483877e-09 (1.000000e-08) (computed)
      gradient_accuracy = 7.483877e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.913444  3.738204  5.168532  0.006708
        2    H    0.456722  0.540219  0.003059
        3    H    0.456722  0.540219  0.003059

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 5
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: XALPHA
      Sum of Functionals:
        +1.0000000000000000
          XalphaFunctional: alpha =   0.70000000
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         12.67 14.76
  NAO:                         0.03  0.03
  calc:                       12.36 14.44
    compute gradient:          2.40  2.84
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:   2.36  2.80
        grad:                  2.36  2.80
          integrate:           1.93  2.33
          two-body:            0.18  0.22
    vector:                    9.96 11.59
      density:                 0.00  0.01
      evals:                   0.05  0.03
      extrap:                  0.03  0.05
      fock:                    9.59 11.21
        integrate:             8.83 10.39
        start thread:          0.21  0.21
        stop thread:           0.00  0.02
  input:                       0.27  0.28
    vector:                    0.08  0.10
      density:                 0.00  0.01
      evals:                   0.02  0.01
      extrap:                  0.00  0.02
      fock:                    0.05  0.06
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sun Apr  7 06:39:49 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2ouxalpha6311gssc2v.qci0000644001335200001440000000151710250460777024146 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
uxalpha
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2ouxalphasto3gc2v.in0000644001335200001440000000307610250460777023732 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: unrestricted open shell self consistent field tests (HF and DFT)
% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
% basis set specification
basis: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional: name = "XALPHA"
    guess_wavefunction: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)
mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2ouxalphasto3gc2v.out0000644001335200001440000002074210250460777024132 0ustar  cljanssusers
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:39:49 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      exact = 0.000000
            = 0.000000

      total scf energy =  -74.9607024827

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  alpha = [ 3 0 1 1 ]
  beta  = [ 3 0 1 1 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = 
    filename      = uscf_h2ouxalphasto3gc2v
    restart_file  = uscf_h2ouxalphasto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133056311
  iter     1 energy =  -74.4671646421 delta = 7.73012e-01
  Total integration points = 11317
  Integrated electron density error = 0.000020510675
  iter     2 energy =  -74.4675527393 delta = 8.43423e-03
  Total integration points = 11317
  Integrated electron density error = 0.000020411661
  iter     3 energy =  -74.4675808622 delta = 3.71107e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000637625
  iter     4 energy =  -74.4675727548 delta = 8.68789e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000634767
  iter     5 energy =  -74.4675730705 delta = 1.87429e-04
  Total integration points = 46071
  Integrated electron density error = 0.000001553450
  iter     6 energy =  -74.4675681878 delta = 4.21405e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001553377
  iter     7 energy =  -74.4675681886 delta = 9.95221e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001553379
  iter     8 energy =  -74.4675681887 delta = 2.23114e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001553377
  iter     9 energy =  -74.4675681887 delta = 4.56156e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001553376
  iter    10 energy =  -74.4675681887 delta = 1.11676e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001553376
  iter    11 energy =  -74.4675681887 delta = 3.04072e-08

  exact = 0.000000
        = -0.000000

  total scf energy =  -74.4675681887

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001553523
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1171336084
       2   H  -0.0405198783   0.0000000000   0.0585668042
       3   H   0.0405198783   0.0000000000   0.0585668042

  Value of the MolecularEnergy:  -74.4675681887


  Gradient of the MolecularEnergy:
      1    0.1008693645
      2   -0.0272132644

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 8.225787e-09 (1.000000e-08) (computed)
      gradient_accuracy = 8.225787e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.420868  3.746633  4.674235
        2    H    0.210434  0.789566
        3    H    0.210434  0.789566

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 5
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: XALPHA
      Sum of Functionals:
        +1.0000000000000000
          XalphaFunctional: alpha =   0.70000000
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         2.70 3.53
  NAO:                        0.00 0.01
  calc:                       2.45 3.27
    compute gradient:         0.75 1.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.74 1.00
        grad:                 0.74 1.00
          integrate:          0.57 0.81
          two-body:           0.03 0.03
    vector:                   1.69 2.25
      density:                0.00 0.01
      evals:                  0.02 0.01
      extrap:                 0.04 0.02
      fock:                   1.49 2.07
        integrate:            1.38 1.95
        start thread:         0.01 0.01
        stop thread:          0.00 0.00
  input:                      0.23 0.24
    vector:                   0.08 0.09
      density:                0.01 0.01
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.05 0.06
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:39:52 2002

mpqc-2.3.1/src/bin/mpqc/validate/ref/uscf_h2ouxalphasto3gc2v.qci0000644001335200001440000000151510250461000024050 0ustar  cljanssuserstest_basis:
STO-3G 6-311G**
method:
uxalpha
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
STO-3G
checkpoint:
no
restart:
no
symmetry:
c2v
mpqc-2.3.1/src/bin/scls/0000755001335200001440000000000010410320737014332 5ustar  cljanssusersmpqc-2.3.1/src/bin/scls/Makefile0000644001335200001440000000217310224550370015776 0ustar  cljanssusersTOPDIR=../../..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif

include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile
include $(TOPDIR)/lib/Makedirlist
INCLUDE += -I. -I$(SRCDIR)
CXXINCLUDE += -I. -I$(SRCDIR)

TARGET_TO_MAKE = scls

CXXSRC = scls.cc
CSRC =
INC = 

DEPENDINCLUDE = $(INC)

BINOBJ = $(CXXSRC:%.cc=%.$(OBJSUF)) $(CSRC:%.c=%.$(OBJSUF))

DISTFILES = $(CXXSRC) $(CSRC) $(INC) Makefile LIBS.h

default:: scls

ifeq ($(HAVE_SC_SRC_LIB_CHEMISTRY_CCA),yes)
  XDEF += -DHAVE_CHEMISTRY_CCA
endif

LIBS := $(shell $(LISTLIBS) $(INCLUDE) $(XDEF) $(SRCDIR)/LIBS.h)

#################################################################

default:: $(DEPENDINCLUDE)

include $(SRCDIR)/$(TOPDIR)/lib/GlobalRules

scls: $(BINOBJ) $(LIBS)
	$(LTLINK) $(LD) $(LDFLAGS) -o $@ $^ $(SYSLIBS) $(LTLINKBINOPTS)

install:: scls
	$(INSTALL) $(INSTALLDIROPT) $(installroot)$(bindir)
	$(LTINST) $(INSTALL) $(INSTALLBINOPT) $< $(installroot)$(bindir)

clean::
	/bin/rm -f scls

distclean::
	/bin/rm -f scls

#################################################################

$(BINOBJ:.$(OBJSUF)=.d): $(DEPENDINCLUDE)
ifneq ($(DODEPEND),no)
include $(BINOBJ:.$(OBJSUF)=.d)
endif
mpqc-2.3.1/src/bin/scls/LIBS.h0000644001335200001440000000017010224550370015233 0ustar  cljanssusers#include 
#include 
#ifdef HAVE_CHEMISTRY_CCA
#  include
#endif
mpqc-2.3.1/src/bin/scls/scls.dox0000644001335200001440000000262610277731156016034 0ustar  cljanssusers
/** \page scls

The scls program is used to list objects in checkpoint files.
\if html
See \ref state for more information.
\endif

\if html

Compiling scls

 scls is distributed with the SC Toolkit.  scls will automatically
be compiled when SC is compiled.  See \ref compile
for more information.
\endif


Running scls


scls takes the following command line options followed by a list of files.



 
-memorygrp val
Which memory group to use.
 
-threadgrp val
Which thread group to use.
 
-messagegrp val
Which message group to use.
 
-W val
Set the working directory.
 
-d
Turn on debugging.
 
-v
Print the version.
 
-w
Print the warranty.
 
-l
Detailed list of objects.
 
-L
Print the license.
 
-h
Print this help.




License


scls is open-source software; you can redistribute it and/or modify it
under the terms of the GNU General Public License as published by the Free
Software Foundation; either version 2 of the License, or (at your option)
any later version.


Warranty


scls is distributed in the hope that it will be useful, but WITHOUT ANY
WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
FOR A PARTICULAR PURPOSE.  See the GNU General Public License for more
details.

*/
mpqc-2.3.1/src/bin/scls/scls.cc0000644001335200001440000001405510245262774015626 0ustar  cljanssusers//
// scls.cc
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit utilities.
//
// The SC Toolkit utilities are free software; you can redistribute them
// and/or modify them under the terms of the GNU General Public License as
// published by the Free Software Foundation; either version 2, or (at your
// option) any later version.
//
// The SC Toolkit utilities are distributed in the hope that they will be
// useful, but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
// General Public License for more details.
//
// You should have received a copy of the GNU General Public License along
// with the SC Toolkit utilities; see the file COPYING.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef HAVE_CONFIG_H
#include 
#endif

#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 

// Force linkages:
#include 

#ifdef HAVE_MPI
#define MPICH_SKIP_MPICXX
#include 
#endif

using namespace std;
using namespace sc;

//////////////////////////////////////////////////////////////////////////

// This forces the exception classes to be linked in.  Otherwise they won't
// for single pass linkage of static libraries.  This is because of library
// ordering and interdependency issues.
static SCException ex;

static void
clean_up(void)
{
  MessageGrp::set_default_messagegrp(0);
}

static void
out_of_memory()
{
  cerr << "ERROR: out of memory" << endl;
  abort();
}

int
main(int argc, char *argv[])
{
  atexit(clean_up);
  std::set_new_handler(out_of_memory);

  ExEnv::init(argc, argv);
  ExEnv::set_out(&cout);

#ifdef HAVE_MPI
  // MPI is allowed wait until MPI_Init to fill in argc and argv,
  // so we may have to call MPI_Init before we even know that we
  // want an MPIMessageGrp.  The command name is used to let scls
  // know that an early init is needed.
  if (!strcmp(ExEnv::program_name(), "scls-mpi")) {
    MPI_Init(&argc, &argv);
  }
#endif

  int i;
  int debug = 0;
  int version = 0;
  int warranty = 0;
  int license = 0;
  int help = 0;
  const char *working_dir = 0;
  char **files = 0;
  int nfile = 0;
  for (i=1; i (which memory group to use)" << endl
           << indent << "-threadgrp <$val> (which thread group to use)" << endl
           << indent << "-messagegrp <$val> (which message group to use)"< (set the working directory)" << endl
           << indent << "-d (turn on debugging)" << endl
           << indent << "-v (print the version)" << endl
           << indent << "-w (print the warranty)" << endl
           << indent << "-l (detailed list of objects)" << endl
           << indent << "-L (print the license)" << endl
           << indent << "-h (print this help)" << endl;
      exit(0);
    }
  
  if (version) {
      ExEnv::out0()
         << indent << "scls version " << SC_VERSION << endl
         << SCFormIO::copyright;
    exit(0);
  }
  
  if (warranty) {
      ExEnv::out0()
         << indent << "scls version " << SC_VERSION << endl
         << SCFormIO::copyright << endl
         << SCFormIO::warranty;
    exit(0);
  }
  
  if (license) {
      ExEnv::out0()
         << indent << "scls version " << SC_VERSION << endl
         << SCFormIO::copyright << endl
         << SCFormIO::license;
    exit(0);
  }

  // set the working dir
  if (working_dir && strcmp(working_dir,"."))
    chdir(working_dir);

  // get the message group.  first try the commandline and environment
  Ref grp = MessageGrp::initial_messagegrp(argc, argv);
  if (grp.nonnull())
    MessageGrp::set_default_messagegrp(grp);
  else
    grp = MessageGrp::get_default_messagegrp();

  // get the thread group.  first try the commandline and environment
  Ref thread = ThreadGrp::initial_threadgrp(argc, argv);
  if (thread.nonnull())
    ThreadGrp::set_default_threadgrp(thread);
  else
    thread = ThreadGrp::get_default_threadgrp();

  // set up output classes
  SCFormIO::setindent(ExEnv::outn(), 0);
  SCFormIO::setindent(ExEnv::errn(), 0);
  SCFormIO::setindent(cout, 0);
  SCFormIO::setindent(cerr, 0);

  SCFormIO::set_printnode(0);
  if (grp->n() > 1)
    SCFormIO::init_mp(grp->me());

  if (debug)
    SCFormIO::set_debug(1);


  for (i=0; i
 #ifdef HAVE_CHEMISTRY_QC_MBPTR12
 #    include 
 #endif
#endif
#ifdef HAVE_CHEMISTRY_CCA
#  include 
#endif
#include 
#include 
#include 
#include 
mpqc-2.3.1/src/bin/scpr/scpr.dox0000644001335200001440000000306510161342717016031 0ustar  cljanssusers
/** \page scpr

The scpr program is used to print out objects in checkpoint files.
\if html
See \ref state for more information.
\endif

\if html

Compiling scpr


 scpr is distributed with the SC Toolkit.  scpr will automatically
be compiled when SC is compiled.  See \ref compile
for more information.
\endif


Running scpr


scpr takes the following command line options followed by a list of files.



 
-o val
Print the object with the name val.  Object names
           take the form ":".  At least one file
           and object name must be given.
 
-memorygrp val
Which memory group to use.
 
-threadgrp val
Which thread group to use.
 
-messagegrp val
Which message group to use.
 
-W val
Set the working directory.
 
-d
Turn on debugging.
 
-v
Print the version.
 
-w
Print the warranty.
 
-L
Print the license.
 
-h
Print this help.




License


scpr is open-source software; you can redistribute it and/or modify it
under the terms of the GNU General Public License as published by the Free
Software Foundation; either version 2 of the License, or (at your option)
any later version.


Warranty


scpr is distributed in the hope that it will be useful, but WITHOUT ANY
WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
FOR A PARTICULAR PURPOSE.  See the GNU General Public License for more
details.

*/
mpqc-2.3.1/src/bin/scpr/scpr.cc0000644001335200001440000001636010161342717015626 0ustar  cljanssusers//
// scpr.cc
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit utilities.
//
// The SC Toolkit utilities are free software; you can redistribute them
// and/or modify them under the terms of the GNU General Public License as
// published by the Free Software Foundation; either version 2, or (at your
// option) any later version.
//
// The SC Toolkit utilities are distributed in the hope that they will be
// useful, but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
// General Public License for more details.
//
// You should have received a copy of the GNU General Public License along
// with the SC Toolkit utilities; see the file COPYING.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef HAVE_CONFIG_H
#include 
#endif

#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 

// Force linkages:
#include 
#include 
#include 
#ifdef HAVE_SC_SRC_LIB_CHEMISTRY_QC_MBPTR12
#  include 
#endif
#ifdef HAVE_SC_SRC_LIB_CHEMISTRY_QC_CINTS
#  include 
#endif
//#include 
#include 

using namespace std;
using namespace sc;

#ifdef HAVE_MPI
#define MPICH_SKIP_MPICXX
#include 
#endif

//////////////////////////////////////////////////////////////////////////

static void
clean_up(void)
{
  MessageGrp::set_default_messagegrp(0);
}

static void
out_of_memory()
{
  ExEnv::errn() << "ERROR: out of memory" << endl;
  abort();
}

int
main(int argc, char *argv[])
{
  atexit(clean_up);
  std::set_new_handler(out_of_memory);

  ExEnv::init(argc, argv);
  ExEnv::set_out(&cout);

#ifdef HAVE_MPI
  // MPI is allowed wait until MPI_Init to fill in argc and argv,
  // so we may have to call MPI_Init before we even know that we
  // want an MPIMessageGrp.  The command name is used to let scpr
  // know that an early init is needed.
  if (!strcmp(ExEnv::program_name(), "scpr-mpi")) {
    MPI_Init(&argc, &argv);
  }
#endif

  int i;
  int debug = 0;
  int version = 0;
  int warranty = 0;
  int license = 0;
  int help = 0;
  const char *working_dir = 0;
  char **files = 0;
  char **objects = 0;
  int nfile = 0;
  int nobject = 0;
  for (i=1; i i+1) {
              char **newobjects = new char *[nobject+1];
              memcpy(newobjects, objects, sizeof(char*)*nobject);
              delete[] objects;
              objects = newobjects;
              objects[nobject++] = argv[++i];
            }
          else help = 1;
        }
      else {
          char **newfiles = new char *[nfile+1];
          memcpy(newfiles, files, sizeof(char*)*nfile);
          delete[] files;
          files = newfiles;
          files[nfile++] = arg;
        }
    }

  if (help || nobject == 0 || nfile == 0) {
      ExEnv::out0()
           << indent << "scpr version " << SC_VERSION << endl
           << SCFormIO::copyright << endl
           << indent << "usage: " << argv[0] << " [options] file ..." << endl
           << indent << "where options are chosen from:" << endl
           << indent << "-o <$val> (print the object with the name $val)"< (which memory group to use)" << endl
           << indent << "-threadgrp <$val> (which thread group to use)" << endl
           << indent << "-messagegrp <$val> (which message group to use)"< (set the working directory)" << endl
           << indent << "-d (turn on debugging)" << endl
           << indent << "-l (verbose printing)" << endl
           << indent << "-v (print the version)" << endl
           << indent << "-w (print the warranty)" << endl
           << indent << "-L (print the license)" << endl
           << indent << "-h (print this help)" << endl;

      ExEnv::out0() << endl
           << indent << "object names take the form classname:ordinal_number"
           << endl
           << indent << "at least one file and object name must be given"
           << endl;
      exit(0);
    }
  
  if (version) {
      ExEnv::out0()
         << indent << "scpr version " << SC_VERSION << endl
         << SCFormIO::copyright;
    exit(0);
  }
  
  if (warranty) {
      ExEnv::out0()
         << indent << "scpr version " << SC_VERSION << endl
         << SCFormIO::copyright << endl
         << SCFormIO::warranty;
    exit(0);
  }
  
  if (license) {
      ExEnv::out0()
         << indent << "scpr version " << SC_VERSION << endl
         << SCFormIO::copyright << endl
         << SCFormIO::license;
    exit(0);
  }

  // set the working dir
  if (working_dir && strcmp(working_dir,"."))
    chdir(working_dir);

  // get the message group.  first try the commandline and environment
  Ref grp = MessageGrp::initial_messagegrp(argc, argv);
  if (grp.nonnull())
    MessageGrp::set_default_messagegrp(grp);
  else
    grp = MessageGrp::get_default_messagegrp();

  // get the thread group.  first try the commandline and environment
  Ref thread = ThreadGrp::initial_threadgrp(argc, argv);
  if (thread.nonnull())
    ThreadGrp::set_default_threadgrp(thread);
  else
    thread = ThreadGrp::get_default_threadgrp();

  // set up output classes
  SCFormIO::setindent(ExEnv::outn(), 0);
  SCFormIO::setindent(ExEnv::errn(), 0);
  SCFormIO::setindent(cout, 0);
  SCFormIO::setindent(cerr, 0);

  SCFormIO::set_printnode(0);
  if (grp->n() > 1)
    SCFormIO::init_mp(grp->me());

  if (debug)
    SCFormIO::set_debug(1);

  for (i=0; i 1) {
          ExEnv::out0() << indent << files[i] << ":" << endl;
          ExEnv::out0() << incindent;
        }
      BcastStateInBin s(grp,files[i]);
      for (int j=0; j 1) {
              ExEnv::out0() << indent << objects[j] << ":" << endl;
              ExEnv::out0() << incindent;
            }
          Ref o;
          o << SavableState::dir_restore_state(s,objects[j]);
          o->print(ExEnv::out0());
          if (nobject > 1) ExEnv::out0() << decindent;
        }
      if (nfile > 1) ExEnv::out0() << decindent;
    }

  delete[] files;

  return 0;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/0000755001335200001440000000000010410320742013360 5ustar  cljanssusersmpqc-2.3.1/src/lib/chemistry/0000755001335200001440000000000010410320741015366 5ustar  cljanssusersmpqc-2.3.1/src/lib/chemistry/cca/0000755001335200001440000000000010410320737016121 5ustar  cljanssusersmpqc-2.3.1/src/lib/chemistry/cca/Makefile0000644001335200001440000000706310272207471017574 0ustar  cljanssusers#
# Makefile
#
# Copyright (C) 1996 Limit Point Systems, Inc.
#
# Author: Curtis Janssen 
# Maintainer: LPS
#
# This file is part of the SC Toolkit.
#
# The SC Toolkit is free software; you can redistribute it and/or modify
# it under the terms of the GNU Library General Public License as published by
# the Free Software Foundation; either version 2, or (at your option)
# any later version.
#
# The SC Toolkit is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
# GNU Library General Public License for more details.
#
# You should have received a copy of the GNU Library General Public License
# along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
# the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
#
# The U.S. Government is granted a limited license as per AL 91-7.
#

TOPDIR=../../../..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif

default::

clean:: clean-components

BABEL_PACKAGES = MPQC

BABEL_CLASSES = \
  MPQC.Chemistry_MoleculeViewer \
  MPQC.Chemistry_QC_Model \
  MPQC.Chemistry_QC_ModelFactory \
  MPQC.Physics_Units \
  MPQC.GaussianBasis_Shell \
  MPQC.GaussianBasis_Atomic \
  MPQC.GaussianBasis_Molecular \
  MPQC.IntegralEvaluatorFactory \
  MPQC.IntegralEvaluator2 \
  MPQC.IntegralEvaluator3 \
  MPQC.IntegralEvaluator4 \
  MPQC.ChemistryOpt_CoordinateModel \
  MPQC.ComponentClassDescription \
  MPQC.ComponentFactory \
  MPQC.SimpleDriver

EXTRA_CXX_SRCS = socket.cc except.cc basis_cca_to_sc.cc
EXTRA_INCLUDES = socket.h except.h ccaiter.h

include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile
DEFINES += -DSRCDIR=\"$(SRCDIR)\"

SIDL_FILES=$(SRCTOPDIR)/lib/cca/sidl/chemistry-mpqc.sidl
REPO = $(TOPDIR)/lib/cca/repo
BABEL_ARGS = -E --suppress-timestamp -R$(CCA_SPEC_BABEL_SHARE)/xml -R$(CCA_CHEM_REPO) -R$(REPO) --server=C++

## so we don't have to include babel.make
PACKAGE_BASES := $(shell echo $(BABEL_PACKAGES) | sed s/\\./\\_/g )
STUBHDRS = $(PACKAGE_BASES:%=%.hh)
IORHDRS = $(PACKAGE_BASES:%=%_IOR.h)

ENUM_BASES := $(shell echo $(BABEL_ENUMS) | sed s/\\./\\_/g )
STUBHDRS += $(ENUM_BASES:%=%.hh)
IORHDRS  += $(ENUM_BASES:%=%_IOR.h)
IORSRCS  = $(ENUM_BASES:%=%_IOR.c)

CLASS_BASES := $(shell echo $(BABEL_CLASSES) | sed s/\\./\\_/g )
IORHDRS += $(CLASS_BASES:%=%_IOR.h)
IORSRCS += $(CLASS_BASES:%=%_IOR.c)
STUBHDRS += $(CLASS_BASES:%=%.hh)
STUBSRCS = $(CLASS_BASES:%=%.cc)
IMPLHDRS = $(CLASS_BASES:%=%_Impl.hh)
IMPLSRCS = $(CLASS_BASES:%=%_Impl.cc)
SKELSRCS = $(CLASS_BASES:%=%_Skel.cc)

GEN_SRCS = $(IORHDRS) $(IORSRCS) $(STUBHDRS) $(STUBSRCS) \
           $(IMPLHDRS) $(IMPLSRCS) $(SKELSRCS)
CCA_CXX_SRCS = $(IMPLSRCS) $(SKELSRCS) $(STUBSRCS) $(EXTRA_CXX_SRCS)
CCA_CC_SRCS = $(IORSRCS)
CCA_OBJS = $(CCA_CXX_SRCS:%.cc=%.$(OBJSUF)) $(CCA_CC_SRCS:%.c=%.$(OBJSUF))
CCA_INCLUDES = $(STUBHDRS) $(IORHDRS) $(EXTRA_INCLUDES)
###

BIN_OR_LIB = LIB
TARGET_TO_MAKE = cca/libSCchemistry

LIBOBJ = $(CCA_OBJS)
CPPFLAGS += -I./ -I$(SRCDIR) -I$(CCA_SPEC_CLASSIC_INCLUDE)
ifeq ($(HAVE_LIBINT),yes)
  DEFINES += -DHAVE_CINTS
endif
ifeq ($(INTV3_ORDER),yes)
  DEFINES += -DINTV3_ORDER
endif
tmp_libdir := $(libdir)
SCLIBS = $(shell echo `ls ../../../../lib/*.$(LIBSUF)`)
SCLINK = $(SCLIBS:lib%.$(LIBSUF)=-l%)
LTLINKLIBOPTS += -L$(CCA_CHEM_LIB) -R$(CCA_CHEM_LIB) -lccachem_cxx_client -lccachem_cxx_server -L$(tmp_libdir) -R$(tmp_libdir) $(SCLINK) $(SYSLIBS)
libdir = $(tmp_libdir)/cca

include $(SRCDIR)/$(TOPDIR)/lib/GlobalRules

$(LIBOBJ:.$(OBJSUF)=.d): $(DEPENDINCLUDE)
ifneq ($(DODEPEND),no)
include $(LIBOBJ:.$(OBJSUF)=.d)
endif
mpqc-2.3.1/src/lib/chemistry/cca/LIBS.h0000644001335200001440000000003210202726601017015 0ustar  cljanssuserscca/libSCchemistry.LIBSUF
mpqc-2.3.1/src/lib/chemistry/cca/MPQC_ChemistryOpt_CoordinateModel_Impl.cc0000644001335200001440000005745610227244536026044 0ustar  cljanssusers// 
// File:          MPQC_ChemistryOpt_CoordinateModel_Impl.cc
// Symbol:        MPQC.ChemistryOpt_CoordinateModel-v0.2
// Symbol Type:   class
// Babel Version: 0.10.2
// Description:   Server-side implementation for MPQC.ChemistryOpt_CoordinateModel
// 
// WARNING: Automatically generated; only changes within splicers preserved
// 
// babel-version = 0.10.2
// 
#include "MPQC_ChemistryOpt_CoordinateModel_Impl.hh"

// DO-NOT-DELETE splicer.begin(MPQC.ChemistryOpt_CoordinateModel._includes)
#include 
#include 
#include "util/keyval/keyvalval.h"
#include "math/scmat/matrix.h"
#include "math/scmat/local.h"
#include "math/scmat/repl.h"

#define DEFAULT_COORTYPE symm

sidl::array
vector_to_array(const sc::RefSCVector &v);

sc::RefSCVector
array_to_vector(sidl::array, const sc::RefSCVector &v);

sidl::array
matrix_to_array(const sc::RefSymmSCMatrix &v);

sc::RefSymmSCMatrix
array_to_matrix(sidl::array, const sc::RefSymmSCMatrix &v);

// DO-NOT-DELETE splicer.end(MPQC.ChemistryOpt_CoordinateModel._includes)

// user-defined constructor.
void MPQC::ChemistryOpt_CoordinateModel_impl::_ctor() {
  // DO-NOT-DELETE splicer.begin(MPQC.ChemistryOpt_CoordinateModel._ctor)
  have_guess_h_ = 0;
  // DO-NOT-DELETE splicer.end(MPQC.ChemistryOpt_CoordinateModel._ctor)
}

// user-defined destructor.
void MPQC::ChemistryOpt_CoordinateModel_impl::_dtor() {
  // DO-NOT-DELETE splicer.begin(MPQC.ChemistryOpt_CoordinateModel._dtor)
  // add destruction details here
  // DO-NOT-DELETE splicer.end(MPQC.ChemistryOpt_CoordinateModel._dtor)
}

// static class initializer.
void MPQC::ChemistryOpt_CoordinateModel_impl::_load() {
  // DO-NOT-DELETE splicer.begin(MPQC.ChemistryOpt_CoordinateModel._load)
  // guaranteed to be called at most once before any other method in this class
  // DO-NOT-DELETE splicer.end(MPQC.ChemistryOpt_CoordinateModel._load)
}

// user-defined static methods: (none)

// user-defined non-static methods:
/**
 * Registers and gets ports, and requests Model object(s) from the 
 * ModelFactory component(s). This must be the first method called 
 * following instantiation.
 */
int32_t
MPQC::ChemistryOpt_CoordinateModel_impl::initialize ()
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.ChemistryOpt_CoordinateModel.initialize)
  
  int i;

  std::cout << "\nInitializing MPQC::ChemistryOpt_CoordinateModel\n";

  CcaChemGeneric::CoordinateModel::set_tolerances(grad_rms_->value,
						  grad_max_->value,
						  disp_rms_->value,
						  disp_max_->value);
  CcaChemGeneric::CoordinateModel::initialize(services_);

  //get matrix kits
  kit_ = new sc::LocalSCMatrixKit; 
  rkit_ = new sc::ReplSCMatrixKit;

  //get coordinate type
  std::string coorString;
  coorString = std::string( coordinates_->getValueString() );
  std::cout << "  Using coordinate type: " << coorString << std::endl;
  if(coorString == "cartesian") coorType_ = cart;
  else if(coorString == "symmetrized") coorType_ = symm;
  else if(coorString == "redundant") coorType_ = redund;
  else {
    std::cout << "  Unrecognized coordinate type, using default\n";
    coorType_ = DEFAULT_COORTYPE;
  }  
  services_.releasePort("CoordinateType");

  //get extra_bonds
  std::string bondsString( extra_bonds_->getValueString() );

  //get model and molecule
  model_ = CcaChemGeneric::CoordinateModel::get_model();
  molecule_ = model_.get_molecule();
  double conv = molecule_.get_units().convert_to("bohr");
  convFrom_ = molecule_.get_units().convert_from("bohr");
  int natom = molecule_.get_n_atom();

  std::cout << "\n  CoordinateModel: setting up coordinates\n";

  //create input strings for MPQC classes
  std::ostringstream input;
  input
    << " molecule:(\n"
    << "   symmetry = auto\n"
    << "   unit = bohr\n"
    << "   {  n atoms geometry }={\n";
  for(i=0;i: (\n"
          << "   molecule = $..:molecule\n"
          << "   )\n";
    break;
  case symm:
    input << " coor: (\n"  
          << "   molecule = $..:molecule\n"     
          << "   update_bmat = 1\n"
	  << "   cartesian_tolerance = 1e-9\n"
          << "   generator: (\n"     
          << "     molecule = $..:..:molecule\n";
    if( bondsString.size() != 0 )
      input << "     extra_bonds = [" << bondsString << "]\n";
    input << "   )\n )\n";
    break;
  case redund:
    input << " coor: (\n" 
          << "   molecule = $..:molecule\n"
          << "   update_bmat = 1\n"
	  << "   cartesian_tolerance = 1e-9\n"
          << "   generator: (\n"
          << "     molecule = $..:..:molecule\n";
    if( bondsString.size() != 0 )
      input << "     extra_bonds = [" << bondsString << "]\n";
    input << "   )\n )\n";  
    break;
  }

  std::cout << input.str();

  //create the MPQC classes
  sc::Ref kv = new sc::ParsedKeyVal();
  kv->parse_string(input.str().c_str());
  sc::Ref dccoor = kv->describedclassvalue("coor");
  sc::Ref dcmol = kv->describedclassvalue("molecule");
  scMol_ = dynamic_cast(dcmol.pointer());
  switch(coorType_) {
  case cart:
    scCoor_ = dynamic_cast(dccoor.pointer());
    break;
  case symm:
    scCoor_ = dynamic_cast(dccoor.pointer());
    break;
  case redund:
    scCoor_ = dynamic_cast(dccoor.pointer());
    break;
  }
 
  scCoor_->print();
  numCoor_ = scCoor_->dim().n();
  natom3_ = scCoor_->dim_natom3().n();
  std::cout << "\n";

  // convergence checking needs this method invoked
  CcaChemGeneric::CoordinateModel::get_n_coor();

  return 0;
  // DO-NOT-DELETE splicer.end(MPQC.ChemistryOpt_CoordinateModel.initialize)
}

/**
 * Releases and unregisters ports.  This should be called when the
 * CoordinateModel object is no longer needed.
 */
int32_t
MPQC::ChemistryOpt_CoordinateModel_impl::finalize ()
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.ChemistryOpt_CoordinateModel.finalize)
  return CcaChemGeneric::CoordinateModel::finalize();
  // DO-NOT-DELETE splicer.end(MPQC.ChemistryOpt_CoordinateModel.finalize)
}

/**
 * Sets the contained chemistry Model object (currently unused as the
 * chemistry Model object is normally obtained from a ModelFactory 
 * during initialization).
 * @param model The chemistry model object.
 */
void
MPQC::ChemistryOpt_CoordinateModel_impl::set_model (
  /* in */ ::Chemistry::QC::Model model ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.ChemistryOpt_CoordinateModel.set_model)
  CcaChemGeneric::CoordinateModel::set_model( model );
  // DO-NOT-DELETE splicer.end(MPQC.ChemistryOpt_CoordinateModel.set_model)
}

/**
 * Returns the contained chemistry Model object.
 * @return The chemistry Model object.
 */
::Chemistry::QC::Model
MPQC::ChemistryOpt_CoordinateModel_impl::get_model ()
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.ChemistryOpt_CoordinateModel.get_model)
  return CcaChemGeneric::CoordinateModel::get_model();
  // DO-NOT-DELETE splicer.end(MPQC.ChemistryOpt_CoordinateModel.get_model)
}

/**
 * Returns the number of coordinates.
 * @return The number of coordinates. 
 */
int32_t
MPQC::ChemistryOpt_CoordinateModel_impl::get_n_coor ()
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.ChemistryOpt_CoordinateModel.get_n_coor)
  return numCoor_;
  // DO-NOT-DELETE splicer.end(MPQC.ChemistryOpt_CoordinateModel.get_n_coor)
}

/**
 * Returns the array of (cartesian or internal) coordinates which are 
 * being  optimized.
 * @return The array of coordinates which are being optimized.
 */
::sidl::array
MPQC::ChemistryOpt_CoordinateModel_impl::get_coor ()
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.ChemistryOpt_CoordinateModel.get_coor)

  ::sidl::array sidlCoor;

  switch(coorType_) {
  case cart:
    sidlCoor = molecule_.get_coor();
    break;
  default:
    sc::Ref kit = new sc::LocalSCMatrixKit;
    sc::RefSCVector scCoor = kit->vector(scCoor_->dim());
    scCoor_->to_internal(scCoor);
    sidlCoor = vector_to_array(scCoor);
    break;
  } 

  return sidlCoor;
  // DO-NOT-DELETE splicer.end(MPQC.ChemistryOpt_CoordinateModel.get_coor)
}

/**
 * Returns the energy of the currently contained model with the values
 * of the optimization coordinates given in x.  This requires
 * that the CoordinateModel updates the cartesian coordinates of a 
 * contained Molecule object (possibly requiring transformation) and set 
 * this Molecule object on a contained Model object, prior to calling
 * get_energy() on the Model object.
 * @param x The optimization coordinate values.
 * @return The energy of the chemistry model at x.
 */
double
MPQC::ChemistryOpt_CoordinateModel_impl::get_energy (
  /* in */ ::sidl::array x ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.ChemistryOpt_CoordinateModel.get_energy)

  std::cout << "***** MPQC ChemistryOpt Calculate Energy *****\n";
  double f;

  //get energy, transform coordinates if neeeded
  switch(coorType_) {
  case cart:
    f = CcaChemGeneric::CoordinateModel::get_energy(x);
    break;
  default:
    sc::RefSCVector scCoor = kit_->vector(scCoor_->dim());
    sidl::array cartx = 
      sidl::array::create1d(natom3_);
    array_to_vector(x,scCoor);
    scCoor_->to_cartesian(scMol_,scCoor);
    for(int i=0; i<(natom3_/3); ++i) 
      for( int j=0; j<3; ++j) 
	cartx.set(i*3+j, scMol_->r(i,j)*convFrom_);
    f = CcaChemGeneric::CoordinateModel::get_energy(cartx);
    scCoor_->print();
    break;
  }

  return f;

  // DO-NOT-DELETE splicer.end(MPQC.ChemistryOpt_CoordinateModel.get_energy)
}

/**
 * Returns the energy gradient of the currently contained model with 
 * the values of the optimization coordinates given in x.  This requires
 * that the CoordinateModel updates the cartesian coordinates of a
 * contained Molecule object (possibly requiring transformation) and set
 * this Molecule object on a contained Model object, prior to calling
 * get_gradient() on the Model object.  If the optimization coordinate
 * system is not cartesian, the gradient is transformed.
 * @param x The optimization coordinate values.
 * @return The energy gradient of the chemistry model at x.
 */
::sidl::array
MPQC::ChemistryOpt_CoordinateModel_impl::get_gradient (
  /* in */ ::sidl::array x ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.ChemistryOpt_CoordinateModel.get_gradient)

  std::cout << "***** MPQC ChemistryOpt Calculate Gradient *****\n";

  ::sidl::array cartg = ::sidl::array::create1d(natom3_);

  //get gradient, transform coordinates if needed
  switch(coorType_) {
  case cart:
    cartg.copy(CcaChemGeneric::CoordinateModel::get_gradient(x));
    break;	
  default:
    sc::RefSCVector scCoor = kit_->vector(scCoor_->dim());
    array_to_vector(x,scCoor);
    scCoor_->to_cartesian(scMol_,scCoor);
    sidl::array cartx = 
      sidl::array::create1d(natom3_);
    for(int i=0; i<(natom3_/3); ++i) 
      for( int j=0; j<3; ++j) 
	cartx.set(i*3+j, scMol_->r(i,j)*convFrom_);
    cartg.copy(CcaChemGeneric::CoordinateModel::get_gradient(cartx));
    scCoor_->print();
    break;
  }

  //transform gradient if using internals
  ::sidl::array g;
  switch(coorType_) {
  case cart:
    g = cartg;
    break;
  default:
    sc::RefSCVector scCartGrad = rkit_->vector(scCoor_->dim_natom3());
    sc::RefSCVector scGrad = rkit_->vector(scCoor_->dim());
    array_to_vector(cartg,scCartGrad);
    scCoor_->to_internal(scGrad,scCartGrad);
    g.copy(vector_to_array(scGrad));
    break;
  }

  return g;

  // DO-NOT-DELETE splicer.end(MPQC.ChemistryOpt_CoordinateModel.get_gradient)
}

/**
 * Returns the energy Hessian of the currently contained model with
 * the values of the optimization coordinates given in x.  This requires
 * that the CoordinateModel updates the cartesian coordinates of a
 * contained Molecule object (possibly requiring transformation) and set
 * this Molecule object on a contained Model object, prior to calling
 * get_hessian() on the Model object.  If the optimization coordinate
 * system is not cartesian, the Hessian is transformed.
 * @param x The optimization coordinate values.
 * @return The energy Hessian of the chemistry model at x.
 */
::sidl::array
MPQC::ChemistryOpt_CoordinateModel_impl::get_hessian (
  /* in */ ::sidl::array x ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.ChemistryOpt_CoordinateModel.get_hessian)

  std::cout << "***** MPQC ChemistryOpt Calculate Hessian *****\n";
  std::cout << "  WARNING: this method has not been tested yet\n";

  ::sidl::array cartH =
      ::sidl::array::create2dRow(natom3_,natom3_);

  //get hessian, transform coordinates if needed
  switch(coorType_) {
  case cart:
    cartH.copy(CcaChemGeneric::CoordinateModel::get_hessian(x));
    break;
  default:
    sc::RefSCVector scCoor = kit_->vector(scCoor_->dim());
    array_to_vector(x,scCoor);
    scCoor_->to_cartesian(scMol_,scCoor);
    sidl::array cartx = 
      sidl::array::create1d(natom3_);
    for(int i=0; i<(natom3_/3); ++i) 
      for( int j=0; j<3; ++j) 
	cartx.set(i*3+j, scMol_->r(i,j)*convFrom_);
    cartH.copy(CcaChemGeneric::CoordinateModel::get_hessian(cartx));
    scCoor_->print();
    break;
  }

  //transform Hessian if using internals
  ::sidl::array H;
  switch(coorType_) {
  case cart:
    H = cartH;
    break;
  default:
    sc::RefSymmSCMatrix scCartH = 
      rkit_->symmmatrix(scCoor_->dim_natom3());
    sc::RefSymmSCMatrix scH = 
      rkit_->symmmatrix(scCoor_->dim());
    array_to_matrix(cartH,scCartH);
    scCoor_->to_internal(scH,scCartH);
    H = matrix_to_array(scH);
    break;
  }

  return H;

  // DO-NOT-DELETE splicer.end(MPQC.ChemistryOpt_CoordinateModel.get_hessian)
}

/**
 * Sets f and g to the energy and energy gradient, respectively,
 * of the chemistry model at x.  This is similar to calling
 * get_energy() and get_gradient() separately, but set_molecule()
 * must be called on the Model object only once.  This is necessary
 * for some model implementations, as a second molecule update
 * would invalidate results from an energy computation.  An alternative
 * would be to always return the energy as well when get_gradient() is 
 * called.
 * @param x The optimization coordinate values.
 * @param f Variable that energy will be assigned to.
 * @param g Array that the gradient will be assigned to.
 */
void
MPQC::ChemistryOpt_CoordinateModel_impl::get_energy_and_gradient (
  /* in */ ::sidl::array x,
  /* out */ double& f,
  /* in */ ::sidl::array g ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.ChemistryOpt_CoordinateModel.get_energy_and_gradient)
  std::cout << "***** MPQC ChemistryOpt Calculate Energy and Gradient *****\n";

  ::sidl::array cartg = ::sidl::array::create1d(natom3_);

  //get gradient, transform coordinates if needed
  switch(coorType_) {
  case cart:
    CcaChemGeneric::CoordinateModel::get_energy_and_gradient(x,&f,g);
    break;
  default:
    sc::RefSCVector scCoor = kit_->vector(scCoor_->dim());
    array_to_vector(x,scCoor);
    scCoor_->to_cartesian(scMol_,scCoor);
    sidl::array cartx =
      sidl::array::create1d(natom3_);
    for(int i=0; i<(natom3_/3); ++i)
      for( int j=0; j<3; ++j) 
	cartx.set(i*3+j, scMol_->r(i,j)*convFrom_);
    CcaChemGeneric::CoordinateModel::get_energy_and_gradient(cartx,&f,cartg);
    scCoor_->print();
    break;
  }

  //transform gradient if using internals
  switch(coorType_) {
  case cart:
    break;
  default:
    sc::RefSCVector scCartGrad = rkit_->vector(scCoor_->dim_natom3());
    sc::RefSCVector scGrad = rkit_->vector(scCoor_->dim());
    array_to_vector(cartg,scCartGrad);
    scCoor_->to_internal(scGrad,scCartGrad);
    g.copy(vector_to_array(scGrad));
    break;
  }

  // DO-NOT-DELETE splicer.end(MPQC.ChemistryOpt_CoordinateModel.get_energy_and_gradient)
}

/**
 * Returns the product of the guess hessian inverse and an effective
 * gradient.  Probably unique to TAO's limited memory variable metric
 * algorithm, which uses this method to accomodate dense guess hessians.
 * "first_geom_ptr" provides the Cartesian coordinates for which the
 * guess Hessian should be computed (first_geom_ptr=0 for current
 * geometry).
 * @param effective_grad An effective gradient.
 * @param effective_step Array that effective step is assigned to.
 * @param first_geom     Pointer to array of Cartesians 
 */
void
MPQC::ChemistryOpt_CoordinateModel_impl::guess_hessian_solve (
  /* in */ ::sidl::array effective_grad,
  /* in */ ::sidl::array effective_step,
  /* in */ void* first_geom ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.ChemistryOpt_CoordinateModel.guess_hessian_solve)
  
  sidl::array *sidl_geom_ptr = 
    static_cast< sidl::array* >( first_geom );
  
  if(multiple_guess_h_->value && !use_current_geom_->value && sidl_geom_ptr){
    std::cout << "Using geometry for first correction pair\n";
    sc::RefSCVector scCoor = kit_->vector(scCoor_->dim());
    array_to_vector( *sidl_geom_ptr, scCoor );
    scCoor_->to_cartesian(scMol_,scCoor);    
  }      
  
  if(  multiple_guess_h_->value || !have_guess_h_  ) {
    std::cout << "Determining approximate Hessian\n";
    sc::RefSymmSCMatrix hess = rkit_->symmmatrix(scCoor_->dim());
    scCoor_->guess_hessian(hess);
    ihess_ = scCoor_->inverse_hessian(hess);
    have_guess_h_ = 1;
  }
  
  std::cout << "Solving approximate Hessian system\n";
  sc::RefSCVector scV = rkit_->vector(scCoor_->dim());
  array_to_vector(effective_grad, scV);
  sc::RefSCVector result = ihess_*scV;
  effective_step.copy(vector_to_array( result ));
  
  // DO-NOT-DELETE splicer.end(MPQC.ChemistryOpt_CoordinateModel.guess_hessian_solve)
}

/**
 * Determines if the optimization has converged, flag is set to 1
 * if convergence has been achieved and 0 otherwise.
 * @param flag Variable that convergence value is assigned to.
 */
void
MPQC::ChemistryOpt_CoordinateModel_impl::checkConvergence (
  /* inout */ int32_t& flag ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.ChemistryOpt_CoordinateModel.checkConvergence)
  CcaChemGeneric::CoordinateModel::checkConvergence( flag );
  // DO-NOT-DELETE splicer.end(MPQC.ChemistryOpt_CoordinateModel.checkConvergence)
}

/**
 * For visualization, possibly unused (?).  CoordinateModel objects
 * may callback to viewers that implement the Chemistry.MoleculeViewer 
 * interface, such as the cca-chem python GUI, making this method 
 * unnecessary.
 */
void
MPQC::ChemistryOpt_CoordinateModel_impl::monitor ()
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.ChemistryOpt_CoordinateModel.monitor)
  // insert implementation here
  // DO-NOT-DELETE splicer.end(MPQC.ChemistryOpt_CoordinateModel.monitor)
}

/**
 * Starts up a component presence in the calling framework.
 * @param Svc the component instance's handle on the framework world.
 * Contracts concerning Svc and setServices:
 * 
 * The component interaction with the CCA framework
 * and Ports begins on the call to setServices by the framework.
 * 
 * This function is called exactly once for each instance created
 * by the framework.
 * 
 * The argument Svc will never be nil/null.
 * 
 * Those uses ports which are automatically connected by the framework
 * (so-called service-ports) may be obtained via getPort during
 * setServices.
 */
void
MPQC::ChemistryOpt_CoordinateModel_impl::setServices (
  /* in */ ::gov::cca::Services services ) 
throw ( 
  ::gov::cca::CCAException
){
  // DO-NOT-DELETE splicer.begin(MPQC.ChemistryOpt_CoordinateModel.setServices)

  services_ = services;
  if (services_._is_nil()) return;

  try {
      services_.addProvidesPort(self,
                                "CoordinateModel",
                                "ChemistryOpt.CoordinateModel",
                                0);
      services_.registerUsesPort("ModelFactory",
                                 "Chemistry.QC.ModelFactory",
                                 0);
      services_.registerUsesPort("BackupModelFactory",
                                 "Chemistry.QC.ModelFactory",
                                 0);
      services_.registerUsesPort("MoleculeViewer",
                                 "Chemistry.MoleculeViewer",
                                 0);
      services_.registerUsesPort("CoordinateType",
				 "Util.StringProvider",
				 0);
  }
      catch (gov::cca::CCAException e) {
      std::cout << "Error using services: "
                << e.getNote() << std::endl;
  }

    // setup parameters
  try {
    
    if (services_._not_nil()) {
      gov::cca::TypeMap tm = services_.createTypeMap();
      ::gov::cca::Port self_port = self;
      services_.addProvidesPort(self_port,
				"string",
				"Util.StringProvider",tm);
      
      services_.registerUsesPort("classicParam",
				 "gov.cca.ParameterPortFactoryService",tm);
      gov::cca::Port p = services_.getPort("classicParam");
      ccaffeine::ports::PortTranslator portX = p;
      if(portX._not_nil()) {
	classic::gov::cca::Port *cp
	  =static_cast(portX.getClassicPort());
	if(!cp) {
	  std::cout << "Couldn't get classic port" << std::endl;
	  return;
	}
	ConfigurableParameterFactory *cpf
	  = dynamic_cast(cp);
	ConfigurableParameterPort *pp = setup_parameters(cpf);
	classic::gov::cca::Port *clscp
	  = dynamic_cast(pp);
	if (!clscp) {
	  std::cout << "Couldn't cast to classic::gov::cca::Port"
		    << std::endl;
	}
	void *vp = static_cast(clscp);
	ccaffeine::ports::PortTranslator provideX
	  = ccaffeine::ports::PortTranslator::createFromClassic(vp);
	
	services_.addProvidesPort(provideX,
				  "configure", "ParameterPort", tm);
	
	services_.releasePort("classicParam");
	services_.unregisterUsesPort("classicParam");
      }
    }
    
  }
  catch(std::exception& e) {
    std::cout << "Exception caught: " << e.what() << std::endl;
  }

  // DO-NOT-DELETE splicer.end(MPQC.ChemistryOpt_CoordinateModel.setServices)
}


// DO-NOT-DELETE splicer.begin(MPQC.ChemistryOpt_CoordinateModel._misc)

ConfigurableParameterPort*
MPQC::ChemistryOpt_CoordinateModel_impl::setup_parameters(ConfigurableParameterFactory *cpf)
{
  ConfigurableParameterPort * pp = cpf->createConfigurableParameterPort();

  pp->setBatchTitle("PortTranslatorStarter Configuration");
  pp->setGroupName("Coordinate Model Input");
  grad_rms_ = new DoubleParameter("grad_rms",
				  "RMS gradient convergence tolerance",
				  "grad_rms", 0.00030,0,1000000);
  grad_max_ = new DoubleParameter("grad_max",
				  "Max gradient convergence tolerance",
				  "grad_max", 0.00045,0,1000000);
  disp_rms_ = new DoubleParameter("disp_rms",
				  "RMS displacement convergence tolerance",
				  "disp_rms", 0.00120,0,1000000);
  disp_max_ = new DoubleParameter("disp_max",
				  "Max displacement convergence tolerance",
				  "disp_max", 0.00180,0,1000000);
  multiple_guess_h_ = new BoolParameter("multiple_guess_h",
                                        "Guess H at every guess_hessian_solve",
					"multiple_guess_h",1);
  use_current_geom_ = new BoolParameter("use_current_geom",
					"Guess Hessian at current geometry",
					"use_current_geom",0);
  coordinates_ = new StringParameter("coordinate_type",
                       "Coordinate type: cartesian, symmetrized, or redundant",
                                     "coordinate_type", "symmetrized");
  extra_bonds_ = new StringParameter("extra_bonds", "extra_bonds vector",
				     "extra_bonds", "");
  pp->addRequest(grad_rms_);
  pp->addRequest(grad_max_);
  pp->addRequest(disp_rms_);  
  pp->addRequest(disp_max_);
  pp->addRequest(multiple_guess_h_);
  pp->addRequest(use_current_geom_);
  pp->addRequest(coordinates_);
  pp->addRequest(extra_bonds_);

  return pp;
}

// DO-NOT-DELETE splicer.end(MPQC.ChemistryOpt_CoordinateModel._misc)

mpqc-2.3.1/src/lib/chemistry/cca/MPQC_ChemistryOpt_CoordinateModel_Impl.hh0000644001335200001440000003035710231556254026043 0ustar  cljanssusers// 
// File:          MPQC_ChemistryOpt_CoordinateModel_Impl.hh
// Symbol:        MPQC.ChemistryOpt_CoordinateModel-v0.2
// Symbol Type:   class
// Babel Version: 0.10.2
// Description:   Server-side implementation for MPQC.ChemistryOpt_CoordinateModel
// 
// WARNING: Automatically generated; only changes within splicers preserved
// 
// babel-version = 0.10.2
// 

#ifndef included_MPQC_ChemistryOpt_CoordinateModel_Impl_hh
#define included_MPQC_ChemistryOpt_CoordinateModel_Impl_hh

#ifndef included_sidl_cxx_hh
#include "sidl_cxx.hh"
#endif
#ifndef included_MPQC_ChemistryOpt_CoordinateModel_IOR_h
#include "MPQC_ChemistryOpt_CoordinateModel_IOR.h"
#endif
// 
// Includes for all method dependencies.
// 
#ifndef included_Chemistry_QC_Model_hh
#include "Chemistry_QC_Model.hh"
#endif
#ifndef included_MPQC_ChemistryOpt_CoordinateModel_hh
#include "MPQC_ChemistryOpt_CoordinateModel.hh"
#endif
#ifndef included_gov_cca_CCAException_hh
#include "gov_cca_CCAException.hh"
#endif
#ifndef included_gov_cca_Services_hh
#include "gov_cca_Services.hh"
#endif
#ifndef included_sidl_BaseInterface_hh
#include "sidl_BaseInterface.hh"
#endif
#ifndef included_sidl_ClassInfo_hh
#include "sidl_ClassInfo.hh"
#endif


// DO-NOT-DELETE splicer.begin(MPQC.ChemistryOpt_CoordinateModel._includes)
#include 
#include 
#include 
#include "CoordinateModel.h"
#include "Chemistry_Chemistry_Molecule.hh"
#include "cca.h"
#include "dc/babel/babel-cca/server/ccaffeine_TypeMap.hh"
#include "dc/babel/babel-cca/server/ccaffeine_ports_PortTranslator.hh"
#include "util/IO.h"
#include "jc++/jc++.h"
#include "jc++/util/jc++util.h"
#include "parameters/parametersStar.h"
#include "port/portInterfaces.h"
#include "port/supportInterfaces.h"
// DO-NOT-DELETE splicer.end(MPQC.ChemistryOpt_CoordinateModel._includes)

namespace MPQC { 

  /**
   * Symbol "MPQC.ChemistryOpt_CoordinateModel" (version 0.2)
   */
  class ChemistryOpt_CoordinateModel_impl
  // DO-NOT-DELETE splicer.begin(MPQC.ChemistryOpt_CoordinateModel._inherits)
  : public CcaChemGeneric::CoordinateModel

  /** IntegralEvaluatorFactory_impl implements a component interface for
      coordinate-aware chemistry models.

      This is an implementation of a SIDL interface.
      The stub code is generated by the Babel tool.  Do not make
      modifications outside of splicer blocks, as these will be lost.
      This is a server implementation for a Babel class, the Babel
      client code is provided by the cca-chem-generic package.

      For use directly in a framework, the parameter port recognizes
      the following parameters:
      


      
double grad_rms
 RMS gradient convergence criterion.
      The default is 0.00030.

      
double grad_max
 Max gradient convergence criterion.
      The default is 0.00045.

      
double disp_rms
 RMS displacement convergence criterion.
      The default is 0.00120.

      
double disp_max
 Max displacement convergence criterion.
      The default is 0.00180.
 
      
bool multiple_guess_h
 Whether a new guess Hessian is 
      computed each time guess_hessian_sovle() is called.
      The default is true.

      
bool use_current_geom
 Whether the guess Hessian is 
      computed at the current geometry or the geometry of the first correction
      pair.  Only meaningful if multiple_guess_h = true.
      The default is false.

      
string coordinate_type
 Type of coordinates to use for
      optimization: cartesian, symmetrized, or 
      redundant.  The default is symmetrized.

      
string extra_bonds
  Vector specifying centers between
      which bonds should be added.  There is no default.

      


      These parameters must be set by the client for embedded use.

   */

  // DO-NOT-DELETE splicer.end(MPQC.ChemistryOpt_CoordinateModel._inherits)
  {

  private:
    // Pointer back to IOR.
    // Use this to dispatch back through IOR vtable.
    ChemistryOpt_CoordinateModel self;

    // DO-NOT-DELETE splicer.begin(MPQC.ChemistryOpt_CoordinateModel._implementation)
    gov::cca::Services services_;
    CcaChemGeneric::CoordinateModel genericModel_;
    Chemistry::QC::Model model_;
    Chemistry::Chemistry_Molecule molecule_;
    sc::Ref scCoor_;
    sc::Ref scMol_;
    sc::Ref kit_;
    sc::Ref rkit_;
    sc::RefSymmSCMatrix ihess_;
    DoubleParameter *grad_rms_, *grad_max_, *disp_rms_, *disp_max_;
    BoolParameter *multiple_guess_h_, *use_current_geom_;
    StringParameter *coordinates_;
    StringParameter *extra_bonds_;
    double convFrom_;
    bool have_guess_h_;
    enum {cart,symm,redund};
    int coorType_;
    int numCoor_;
    int natom3_;

    ConfigurableParameterPort* 
    setup_parameters(ConfigurableParameterFactory *);
    
    void draw();
    // DO-NOT-DELETE splicer.end(MPQC.ChemistryOpt_CoordinateModel._implementation)

  private:
    // private default constructor (required)
    ChemistryOpt_CoordinateModel_impl() 
    {} 

  public:
    // sidl constructor (required)
    // Note: alternate Skel constructor doesn't call addref()
    // (fixes bug #275)
    ChemistryOpt_CoordinateModel_impl( struct 
      MPQC_ChemistryOpt_CoordinateModel__object * s ) : self(s,
      true) { _ctor(); }

    // user defined construction
    void _ctor();

    // virtual destructor (required)
    virtual ~ChemistryOpt_CoordinateModel_impl() { _dtor(); }

    // user defined destruction
    void _dtor();

    // static class initializer
    static void _load();

  public:


    /**
     * Registers and gets ports, and requests Model object(s) from the 
     * ModelFactory component(s). This must be the first method called 
     * following instantiation.
     */
    int32_t
    initialize() throw () 
    ;

    /**
     * Releases and unregisters ports.  This should be called when the
     * CoordinateModel object is no longer needed.
     */
    int32_t
    finalize() throw () 
    ;

    /**
     * Sets the contained chemistry Model object (currently unused as the
     * chemistry Model object is normally obtained from a ModelFactory 
     * during initialization).
     * @param model The chemistry model object.
     */
    void
    set_model (
      /* in */ ::Chemistry::QC::Model model
    )
    throw () 
    ;


    /**
     * Returns the contained chemistry Model object.
     * @return The chemistry Model object.
     */
    ::Chemistry::QC::Model
    get_model() throw () 
    ;

    /**
     * Returns the number of coordinates.
     * @return The number of coordinates. 
     */
    int32_t
    get_n_coor() throw () 
    ;

    /**
     * Returns the array of (cartesian or internal) coordinates which are 
     * being  optimized.
     * @return The array of coordinates which are being optimized.
     */
    ::sidl::array
    get_coor() throw () 
    ;

    /**
     * Returns the energy of the currently contained model with the values
     * of the optimization coordinates given in x.  This requires
     * that the CoordinateModel updates the cartesian coordinates of a 
     * contained Molecule object (possibly requiring transformation) and set 
     * this Molecule object on a contained Model object, prior to calling
     * get_energy() on the Model object.
     * @param x The optimization coordinate values.
     * @return The energy of the chemistry model at x.
     */
    double
    get_energy (
      /* in */ ::sidl::array x
    )
    throw () 
    ;


    /**
     * Returns the energy gradient of the currently contained model with 
     * the values of the optimization coordinates given in x.  This requires
     * that the CoordinateModel updates the cartesian coordinates of a
     * contained Molecule object (possibly requiring transformation) and set
     * this Molecule object on a contained Model object, prior to calling
     * get_gradient() on the Model object.  If the optimization coordinate
     * system is not cartesian, the gradient is transformed.
     * @param x The optimization coordinate values.
     * @return The energy gradient of the chemistry model at x.
     */
    ::sidl::array
    get_gradient (
      /* in */ ::sidl::array x
    )
    throw () 
    ;


    /**
     * Returns the energy Hessian of the currently contained model with
     * the values of the optimization coordinates given in x.  This requires
     * that the CoordinateModel updates the cartesian coordinates of a
     * contained Molecule object (possibly requiring transformation) and set
     * this Molecule object on a contained Model object, prior to calling
     * get_hessian() on the Model object.  If the optimization coordinate
     * system is not cartesian, the Hessian is transformed.
     * @param x The optimization coordinate values.
     * @return The energy Hessian of the chemistry model at x.
     */
    ::sidl::array
    get_hessian (
      /* in */ ::sidl::array x
    )
    throw () 
    ;


    /**
     * Sets f and g to the energy and energy gradient, respectively,
     * of the chemistry model at x.  This is similar to calling
     * get_energy() and get_gradient() separately, but set_molecule()
     * must be called on the Model object only once.  This is necessary
     * for some model implementations, as a second molecule update
     * would invalidate results from an energy computation.  An alternative
     * would be to always return the energy as well when get_gradient() is 
     * called.
     * @param x The optimization coordinate values.
     * @param f Variable that energy will be assigned to.
     * @param g Array that the gradient will be assigned to.
     */
    void
    get_energy_and_gradient (
      /* in */ ::sidl::array x,
      /* out */ double& f,
      /* in */ ::sidl::array g
    )
    throw () 
    ;


    /**
     * Returns the product of the guess hessian inverse and an effective
     * gradient.  Probably unique to TAO's limited memory variable metric
     * algorithm, which uses this method to accomodate dense guess hessians.
     * "first_geom_ptr" provides the Cartesian coordinates for which the
     * guess Hessian should be computed (first_geom_ptr=0 for current
     * geometry).
     * @param effective_grad An effective gradient.
     * @param effective_step Array that effective step is assigned to.
     * @param first_geom     Pointer to array of Cartesians 
     */
    void
    guess_hessian_solve (
      /* in */ ::sidl::array effective_grad,
      /* in */ ::sidl::array effective_step,
      /* in */ void* first_geom
    )
    throw () 
    ;


    /**
     * Determines if the optimization has converged, flag is set to 1
     * if convergence has been achieved and 0 otherwise.
     * @param flag Variable that convergence value is assigned to.
     */
    void
    checkConvergence (
      /* inout */ int32_t& flag
    )
    throw () 
    ;


    /**
     * For visualization, possibly unused (?).  CoordinateModel objects
     * may callback to viewers that implement the Chemistry.MoleculeViewer 
     * interface, such as the cca-chem python GUI, making this method 
     * unnecessary.
     */
    void
    monitor() throw () 
    ;

    /**
     * Starts up a component presence in the calling framework.
     * @param Svc the component instance's handle on the framework world.
     * Contracts concerning Svc and setServices:
     * 
     * The component interaction with the CCA framework
     * and Ports begins on the call to setServices by the framework.
     * 
     * This function is called exactly once for each instance created
     * by the framework.
     * 
     * The argument Svc will never be nil/null.
     * 
     * Those uses ports which are automatically connected by the framework
     * (so-called service-ports) may be obtained via getPort during
     * setServices.
     */
    void
    setServices (
      /* in */ ::gov::cca::Services services
    )
    throw ( 
      ::gov::cca::CCAException
    );

  };  // end class ChemistryOpt_CoordinateModel_impl

} // end namespace MPQC

// DO-NOT-DELETE splicer.begin(MPQC.ChemistryOpt_CoordinateModel._misc)
// Put miscellaneous things here...
// DO-NOT-DELETE splicer.end(MPQC.ChemistryOpt_CoordinateModel._misc)

#endif
mpqc-2.3.1/src/lib/chemistry/cca/MPQC_Chemistry_MoleculeViewer_Impl.cc0000644001335200001440000001213110300664674025216 0ustar  cljanssusers// 
// File:          MPQC_Chemistry_MoleculeViewer_Impl.cc
// Symbol:        MPQC.Chemistry_MoleculeViewer-v0.2
// Symbol Type:   class
// Babel Version: 0.10.2
// Description:   Server-side implementation for MPQC.Chemistry_MoleculeViewer
// 
// WARNING: Automatically generated; only changes within splicers preserved
// 
// babel-version = 0.10.2
// 
#include "MPQC_Chemistry_MoleculeViewer_Impl.hh"

// DO-NOT-DELETE splicer.begin(MPQC.Chemistry_MoleculeViewer._includes)
#include 
#include 
// DO-NOT-DELETE splicer.end(MPQC.Chemistry_MoleculeViewer._includes)

// user-defined constructor.
void MPQC::Chemistry_MoleculeViewer_impl::_ctor() {
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_MoleculeViewer._ctor)
  is_updated=0;
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_MoleculeViewer._ctor)
}

// user-defined destructor.
void MPQC::Chemistry_MoleculeViewer_impl::_dtor() {
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_MoleculeViewer._dtor)

#if USE_SOCKET
  try {
      socket_.close();
    }
  catch (std::exception &e) {
      std::cout << "NOTE: could not close viewer connection: "
                << e.what()
                << std::endl;
    }
#endif // USE_SOCKET

  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_MoleculeViewer._dtor)
}

// static class initializer.
void MPQC::Chemistry_MoleculeViewer_impl::_load() {
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_MoleculeViewer._load)
  // guaranteed to be called at most once before any other method in this class
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_MoleculeViewer._load)
}

// user-defined static methods: (none)

// user-defined non-static methods:
/**
 * Method:  set_molecule[]
 */
void
MPQC::Chemistry_MoleculeViewer_impl::set_molecule (
  /* in */ ::Chemistry::Molecule molecule ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_MoleculeViewer.set_molecule)
  molecule_ = molecule;
  is_updated=1;
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_MoleculeViewer.set_molecule)
}

/**
 * Method:  set_coor[]
 */
void
MPQC::Chemistry_MoleculeViewer_impl::set_coor (
  /* in */ const ::std::string& coords ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_MoleculeViewer.set_coor)
  // insert implementation here
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_MoleculeViewer.set_coor)
}

/**
 * Method:  run_gui[]
 */
void
MPQC::Chemistry_MoleculeViewer_impl::run_gui ()
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_MoleculeViewer.run_gui)
  // insert implementation here
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_MoleculeViewer.run_gui)
}

/**
 * Method:  draw[]
 */
void
MPQC::Chemistry_MoleculeViewer_impl::draw ()
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_MoleculeViewer.draw)
  if (molecule_._is_nil()) {
      return;
    }

  std::cout << "drawing" << std::endl;

  for (int i=0; i(ptr);

  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_Molecule.initialize_pointer)
}

/**
 * Obtain Services handle, through which the 
 * component communicates with the framework. 
 * This is the one method that every CCA Component
 * must implement. The component will be called
 * with a nil/null Services pointer when it is
 * to shut itself down.
 */
void
MPQC::Chemistry_Molecule_impl::setServices (
  /*in*/ ::gov::cca::Services services ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_Molecule.setServices)
  // insert implementation here
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_Molecule.setServices)
}

/**
 * Method:  initialize[]
 */
void
MPQC::Chemistry_Molecule_impl::initialize (
  /*in*/ int32_t natom ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_Molecule.initialize)
  // insert implementation here
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_Molecule.initialize)
}

/**
 * Method:  get_units[]
 */
::Physics::Units
MPQC::Chemistry_Molecule_impl::get_units () 
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_Molecule.get_units)
  MPQC::Physics_Units units = MPQC::Physics_Units::_create();
  MPQC::Physics_Units_impl *unitsi
      = reinterpret_cast(units._get_ior()->d_data);
  unitsi->set_units(new sc::Units("bohr"));
  return units;
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_Molecule.get_units)
}

/**
 * Method:  get_n_atom[]
 */
int64_t
MPQC::Chemistry_Molecule_impl::get_n_atom () 
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_Molecule.get_n_atom)
  return mol->natom();
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_Molecule.get_n_atom)
}

/**
 * Method:  get_atomic_number[]
 */
int64_t
MPQC::Chemistry_Molecule_impl::get_atomic_number (
  /*in*/ int64_t atomnum ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_Molecule.get_atomic_number)
  return mol->Z(atomnum);
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_Molecule.get_atomic_number)
}

/**
 * Method:  set_atomic_number[]
 */
void
MPQC::Chemistry_Molecule_impl::set_atomic_number (
  /*in*/ int64_t atomnum,
  /*in*/ int64_t atomic_number ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_Molecule.set_atomic_number)
  // insert implementation here
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_Molecule.set_atomic_number)
}

/**
 * Method:  get_net_charge[]
 */
double
MPQC::Chemistry_Molecule_impl::get_net_charge () 
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_Molecule.get_net_charge)
  return net_charge;
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_Molecule.get_net_charge)
}

/**
 * Method:  set_net_charge[]
 */
void
MPQC::Chemistry_Molecule_impl::set_net_charge (
  /*in*/ double charge ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_Molecule.set_net_charge)
  net_charge = charge;
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_Molecule.set_net_charge)
}

/**
 * Method:  get_cart_coor[]
 */
double
MPQC::Chemistry_Molecule_impl::get_cart_coor (
  /*in*/ int64_t atomnum,
  /*in*/ int32_t xyz ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_Molecule.get_cart_coor)
  return mol->r(atomnum)[xyz];
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_Molecule.get_cart_coor)
}

/**
 * Method:  set_cart_coor[]
 */
void
MPQC::Chemistry_Molecule_impl::set_cart_coor (
  /*in*/ int64_t atomnum,
  /*in*/ int32_t xyz,
  /*in*/ double val ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_Molecule.set_cart_coor)
  mol->r(atomnum)[xyz] = val;
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_Molecule.set_cart_coor)
}

/**
 * Method:  get_atomic_label[]
 */
::std::string
MPQC::Chemistry_Molecule_impl::get_atomic_label (
  /*in*/ int64_t atomnum ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_Molecule.get_atomic_label)
  return mol->label(atomnum);
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_Molecule.get_atomic_label)
}

/**
 * Method:  set_atomic_label[]
 */
void
MPQC::Chemistry_Molecule_impl::set_atomic_label (
  /*in*/ int64_t atomnum,
  /*in*/ const ::std::string& label ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_Molecule.set_atomic_label)
  // insert implementation here
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_Molecule.set_atomic_label)
}

/**
 * Method:  get_symmetry[]
 */
::Physics::PointGroup
MPQC::Chemistry_Molecule_impl::get_symmetry () 
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_Molecule.get_symmetry)
  // insert implementation here
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_Molecule.get_symmetry)
}

/**
 * Method:  get_coor[]
 */
::sidl::array
MPQC::Chemistry_Molecule_impl::get_coor () 
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_Molecule.get_coor)
  // insert implementation here
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_Molecule.get_coor)
}

/**
 * Method:  set_coor[]
 */
void
MPQC::Chemistry_Molecule_impl::set_coor (
  /*in*/ ::sidl::array x ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_Molecule.set_coor)
  // insert implementation here
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_Molecule.set_coor)
}


// DO-NOT-DELETE splicer.begin(MPQC.Chemistry_Molecule._misc)
// Put miscellaneous code here
// DO-NOT-DELETE splicer.end(MPQC.Chemistry_Molecule._misc)

mpqc-2.3.1/src/lib/chemistry/cca/MPQC_Chemistry_Molecule_Impl.hh0000644001335200001440000001274110231556254024052 0ustar  cljanssusers// 
// File:          MPQC_Chemistry_Molecule_Impl.hh
// Symbol:        MPQC.Chemistry_Molecule-v0.2
// Symbol Type:   class
// Babel Version: 0.8.6
// Description:   Server-side implementation for MPQC.Chemistry_Molecule
// 
// WARNING: Automatically generated; only changes within splicers preserved
// 
// babel-version = 0.8.6
// 

#ifndef included_MPQC_Chemistry_Molecule_Impl_hh
#define included_MPQC_Chemistry_Molecule_Impl_hh

#ifndef included_sidl_cxx_hh
#include "sidl_cxx.hh"
#endif
#ifndef included_MPQC_Chemistry_Molecule_IOR_h
#include "MPQC_Chemistry_Molecule_IOR.h"
#endif
// 
// Includes for all method dependencies.
// 
#ifndef included_MPQC_Chemistry_Molecule_hh
#include "MPQC_Chemistry_Molecule.hh"
#endif
#ifndef included_Physics_PointGroup_hh
#include "Physics_PointGroup.hh"
#endif
#ifndef included_Physics_Units_hh
#include "Physics_Units.hh"
#endif
#ifndef included_sidl_BaseInterface_hh
#include "sidl_BaseInterface.hh"
#endif
#ifndef included_sidl_ClassInfo_hh
#include "sidl_ClassInfo.hh"
#endif
#ifndef included_gov_cca_Services_hh
#include "gov_cca_Services.hh"
#endif


// DO-NOT-DELETE splicer.begin(MPQC.Chemistry_Molecule._includes)
#include 
// DO-NOT-DELETE splicer.end(MPQC.Chemistry_Molecule._includes)

namespace MPQC { 

  /**
   * Symbol "MPQC.Chemistry_Molecule" (version 0.2)
   */
  class Chemistry_Molecule_impl
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_Molecule._inherits)

  /** Chemistry_Molecule_impl implements a class interface for
      molecule data.

      This is an implementation of a SIDL interface.
      The stub code is generated by the Babel tool.  Do not make
      modifications outside of splicer blocks, as these will be lost.
      This is a server implementation for a Babel class, the Babel
      client code is provided by the cca-chem-generic package.
   */

  // Put additional inheritance here...
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_Molecule._inherits)
  {

  private:
    // Pointer back to IOR.
    // Use this to dispatch back through IOR vtable.
    Chemistry_Molecule self;

    // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_Molecule._implementation)
      double net_charge;
      sc::Ref< sc::Molecule> mol;
    // DO-NOT-DELETE splicer.end(MPQC.Chemistry_Molecule._implementation)

  private:
    // private default constructor (required)
    Chemistry_Molecule_impl() {} 

  public:
    // sidl constructor (required)
    // Note: alternate Skel constructor doesn't call addref()
    // (fixes bug #275)
    Chemistry_Molecule_impl( struct MPQC_Chemistry_Molecule__object * s ) : 
      self(s,true) { _ctor(); }

    // user defined construction
    void _ctor();

    // virtual destructor (required)
    virtual ~Chemistry_Molecule_impl() { _dtor(); }

    // user defined destruction
    void _dtor();

  public:

    /**
     * user defined non-static method.
     */
    void
    initialize_pointer (
      /*in*/ void* ptr
    )
    throw () 
    ;


    /**
     * Obtain Services handle, through which the 
     * component communicates with the framework. 
     * This is the one method that every CCA Component
     * must implement. The component will be called
     * with a nil/null Services pointer when it is
     * to shut itself down.
     */
    void
    setServices (
      /*in*/ ::gov::cca::Services services
    )
    throw () 
    ;

    /**
     * user defined non-static method.
     */
    void
    initialize (
      /*in*/ int32_t natom
    )
    throw () 
    ;

    /**
     * user defined non-static method.
     */
    ::Physics::Units
    get_units() throw () 
    ;
    /**
     * user defined non-static method.
     */
    int64_t
    get_n_atom() throw () 
    ;
    /**
     * user defined non-static method.
     */
    int64_t
    get_atomic_number (
      /*in*/ int64_t atomnum
    )
    throw () 
    ;

    /**
     * user defined non-static method.
     */
    void
    set_atomic_number (
      /*in*/ int64_t atomnum,
      /*in*/ int64_t atomic_number
    )
    throw () 
    ;

    /**
     * user defined non-static method.
     */
    double
    get_net_charge() throw () 
    ;
    /**
     * user defined non-static method.
     */
    void
    set_net_charge (
      /*in*/ double charge
    )
    throw () 
    ;

    /**
     * user defined non-static method.
     */
    double
    get_cart_coor (
      /*in*/ int64_t atomnum,
      /*in*/ int32_t xyz
    )
    throw () 
    ;

    /**
     * user defined non-static method.
     */
    void
    set_cart_coor (
      /*in*/ int64_t atomnum,
      /*in*/ int32_t xyz,
      /*in*/ double val
    )
    throw () 
    ;

    /**
     * user defined non-static method.
     */
    ::std::string
    get_atomic_label (
      /*in*/ int64_t atomnum
    )
    throw () 
    ;

    /**
     * user defined non-static method.
     */
    void
    set_atomic_label (
      /*in*/ int64_t atomnum,
      /*in*/ const ::std::string& label
    )
    throw () 
    ;

    /**
     * user defined non-static method.
     */
    ::Physics::PointGroup
    get_symmetry() throw () 
    ;
    /**
     * user defined non-static method.
     */
    ::sidl::array
    get_coor() throw () 
    ;
    /**
     * user defined non-static method.
     */
    void
    set_coor (
      /*in*/ ::sidl::array x
    )
    throw () 
    ;

  };  // end class Chemistry_Molecule_impl

} // end namespace MPQC

// DO-NOT-DELETE splicer.begin(MPQC.Chemistry_Molecule._misc)
// Put miscellaneous things here...
// DO-NOT-DELETE splicer.end(MPQC.Chemistry_Molecule._misc)

#endif
mpqc-2.3.1/src/lib/chemistry/cca/MPQC_Chemistry_QC_ModelFactory_Impl.cc0000644001335200001440000003402510276025033025240 0ustar  cljanssusers// 
// File:          MPQC_Chemistry_QC_ModelFactory_Impl.cc
// Symbol:        MPQC.Chemistry_QC_ModelFactory-v0.2
// Symbol Type:   class
// Babel Version: 0.10.2
// Description:   Server-side implementation for MPQC.Chemistry_QC_ModelFactory
// 
// WARNING: Automatically generated; only changes within splicers preserved
// 
// babel-version = 0.10.2
// 
#include "MPQC_Chemistry_QC_ModelFactory_Impl.hh"

// DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_ModelFactory._includes)

#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;
// DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_ModelFactory._includes)

// user-defined constructor.
void MPQC::Chemistry_QC_ModelFactory_impl::_ctor() {
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_ModelFactory._ctor)

  /////////////////////////////////////////////////////////////
  // Since we're setting up groups here, bad things will 
  // probably happen if multiple MPQC factories are instantiated
  /////////////////////////////////////////////////////////////

  // ccaffeine has main, could use stovepipe to get command-line vars,
  // but for now use environmental variables and fake argc/argv
  int fake_argc=0;
  char** fake_argv=0;

  // always use MPI message group
  //grp_ = new sc::MessageGrp( &fake_argc, &fake_argv);
  //if (grp_.nonnull())
  //  sc::MessageGrp::set_default_messagegrp(grp_);
  grp_ = sc::MessageGrp::get_default_messagegrp();

  // get thread group
  thread_ = sc::ThreadGrp::initial_threadgrp(fake_argc, fake_argv);
  if( thread_.nonnull() )
    sc::ThreadGrp::set_default_threadgrp(thread_);

  // get memory group
  memory_ = sc::MemoryGrp::initial_memorygrp(fake_argc, fake_argv);
  if (memory_.nonnull())
    sc::MemoryGrp::set_default_memorygrp(memory_);

  std::cout << "  Using " << grp_->class_name()
       << " for message passing (number of nodes = " << grp_->n() 
       << ").\n"; 
  if( thread_.nonnull() )
    std::cout << "  Using " << thread_->class_name()
         << " for threading (number of threads = " << thread_->nthread() 
         << ").\n";
  if( memory_.nonnull() )
    std::cout << "  Using " << memory_->class_name()
         << " for distributed shared memory.\n"; 
  if( grp_.nonnull() && thread_.nonnull() )
    std::cout << "  Total number of processors = " 
         << grp_->n() * thread_->nthread() << endl;

  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_ModelFactory._ctor)
}

// user-defined destructor.
void MPQC::Chemistry_QC_ModelFactory_impl::_dtor() {
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_ModelFactory._dtor)
  // add destruction details here
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_ModelFactory._dtor)
}

// static class initializer.
void MPQC::Chemistry_QC_ModelFactory_impl::_load() {
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_ModelFactory._load)
  // guaranteed to be called at most once before any other method in this class
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_ModelFactory._load)
}

// user-defined static methods: (none)

// user-defined non-static methods:
/**
 * Starts up a component presence in the calling framework.
 * @param Svc the component instance's handle on the framework world.
 * Contracts concerning Svc and setServices:
 * 
 * The component interaction with the CCA framework
 * and Ports begins on the call to setServices by the framework.
 * 
 * This function is called exactly once for each instance created
 * by the framework.
 * 
 * The argument Svc will never be nil/null.
 * 
 * Those uses ports which are automatically connected by the framework
 * (so-called service-ports) may be obtained via getPort during
 * setServices.
 */
void
MPQC::Chemistry_QC_ModelFactory_impl::setServices (
  /* in */ ::gov::cca::Services services ) 
throw ( 
  ::gov::cca::CCAException
){
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_ModelFactory.setServices)

  services_ = services;
  if (services_._is_nil()) return;

  try {
      services_.addProvidesPort(self, "ModelFactory", 
				"gov.cca.Port", 0);
      services_.registerUsesPort("BasisName", 
				 "Util.StringProvider", 0);
      services_.registerUsesPort("TheoryName", 
				 "Util.StringProvider", 0);
      services_.registerUsesPort("MoleculeFile", 
				 "Util.StringProvider", 0);
      services_.registerUsesPort("MoleculeFactory", 
				 "Chemistry.MoleculeFactory", 0);
      services_.registerUsesPort("IntegralEvaluatorFactory",
		     "Chemistry.QC.GaussianBasis.IntegralEvaluatorFactory",0);
  }
  catch (gov::cca::CCAException e) {
      std::cout << "Error using services: "
                << e.getNote() << std::endl;
  }

  molecule_ = 0;

  // setup parameters
  try {

    if (services_._not_nil()) {
      gov::cca::TypeMap tm = services_.createTypeMap();
      services_.registerUsesPort("classicParam",
                                 "gov.cca.ParameterPortFactoryService",tm);
      gov::cca::Port p = services_.getPort("classicParam");
      ccaffeine::ports::PortTranslator portX = p;
      if(portX._not_nil()) {
        classic::gov::cca::Port *cp
          =static_cast(portX.getClassicPort());
        if(!cp) {
          std::cout << "Couldn't get classic port" << std::endl;
          return;
        }
        ConfigurableParameterFactory *cpf
          = dynamic_cast(cp);
        ConfigurableParameterPort *pp = setup_parameters(cpf);
        classic::gov::cca::Port *clscp
          = dynamic_cast(pp);
        if (!clscp) {
          std::cout << "Couldn't cast to classic::gov::cca::Port"
                    << std::endl;
        }
        void *vp = static_cast(clscp);
        ccaffeine::ports::PortTranslator provideX
          = ccaffeine::ports::PortTranslator::createFromClassic(vp);

        services_.addProvidesPort(provideX,
                                  "configure", "ParameterPort", tm);

        services_.releasePort("classicParam");
        services_.unregisterUsesPort("classicParam");
      }
    }

  }
  catch(std::exception& e) {
    std::cout << "Exception caught: " << e.what() << std::endl;
  }
 
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_ModelFactory.setServices)
}

/**
 * Set the theory name for Model's created with get_model.
 * @param theory A string giving the name of the theory, for example, B3LYP.
 */
void
MPQC::Chemistry_QC_ModelFactory_impl::set_theory (
  /* in */ const ::std::string& theory ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_ModelFactory.set_theory)
  theory_ = theory;
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_ModelFactory.set_theory)
}

/**
 * Set the basis set name for Model's created with get_model.
 * @param basis The basis set name to use, for example, aug-cc-pVDZ.
 */
void
MPQC::Chemistry_QC_ModelFactory_impl::set_basis (
  /* in */ const ::std::string& basis ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_ModelFactory.set_basis)
  basis_ = basis;
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_ModelFactory.set_basis)
}

/**
 * Set the Molecule to use for Model's created with get_model.
 * @param molecule An object of type Molecule.
 */
void
MPQC::Chemistry_QC_ModelFactory_impl::set_molecule (
  /* in */ ::Chemistry::Molecule molecule ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_ModelFactory.set_molecule)
  molecule_ = molecule;
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_ModelFactory.set_molecule)
}

/**
 * Set the object to use to compute integrals for Model's created with get_model.
 * 
 * @param intfact An object of type GaussianBasis.IntegralEvaluatorFactory.
 */
void
MPQC::Chemistry_QC_ModelFactory_impl::set_integral_factory (
  /* in */ ::Chemistry::QC::GaussianBasis::IntegralEvaluatorFactory intfact ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_ModelFactory.set_integral_factory)
  // insert implementation here
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_ModelFactory.set_integral_factory)
}

/**
 * Returns a newly created Model.  Before get_model can be called, set_theory,
 * set_basis, and set_molecule must be called.
 * @return The new Model instance.
 */
::Chemistry::QC::Model
MPQC::Chemistry_QC_ModelFactory_impl::get_model ()
throw ( 
  ::sidl::BaseException
)
{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_ModelFactory.get_model)

  int i;

  /*
   Currently two possibilities for molecule specification:
     1) we are using python GUI, set_molecule() has already been called
        and !molecule evaluates to FALSE
     2) we are using caffeine proper, we execute the following block to get
        a molecule from the molecule factory
   !!MOLECULE NOT ALLOWED IN KEYVAL INPUT FILE!!
  */

  if( !molecule_ ) { 
    molecule_filename_ = 
      std::string( molecule_filename_param_->getValueString() );
    molecule_factory_ = services_.getPort("MoleculeFactory");
    molecule_factory_.set_molecule_filename(molecule_filename_);
    molecule_ = molecule_factory_.get_molecule();
  }

  std::ostringstream input;

  // form molecule section of keyval
  // we do not allow a molecule in keyval input files
  double conv = molecule_.get_units().convert_to("bohr");
  input
    << "  molecule: (" << std::endl
    << "    symmetry = auto" << std::endl
    << "    unit = bohr" << std::endl
    << "    {n atoms geometry } = {" << std::endl;
  for(i=0;igetValueString());
  if( keyval_filename.size() > 0 ) {
    ifstream infile(keyval_filename.c_str());
    if( !infile ) {
      std::cout << "\nerror: could not open keyval file\n";
      abort();
    }
    int i;
    while( (i=infile.get()) && i!=EOF )
      input << char(i);
  }
  else {

    theory_ = std::string( theory_param_->getValueString() );
    basis_  = std::string( basis_param_->getValueString() );
    
    if (theory_ == "HF") {
      input << "  model:(" << std::endl;
    }
    else if (theory_ == "B3LYP") {
      input << "  model:(" << std::endl;
      input << "    functional:(name=B3LYP)" << std::endl;
    }
    else {
      std::cout << "bad theory" << std::endl;
      abort();
    }

    input << "    molecule=$:molecule" << std::endl
          << "    basis:(" << std::endl
	  << "      name = \"" << basis_ << "\"" << std::endl
	  << "      molecule = $..:molecule" << std::endl
	  << "    )" << std::endl << "  )" << std::endl;
  }    

  // currently needed for integrals stuff
  if( basis_.size() == 0 )
     basis_  = std::string( basis_param_->getValueString() );

  std::cout << "  model input:" << std::endl << input.str() << std::endl;

  // hook into integrals component (optional)
  try { eval_factory_ = services_.getPort("IntegralEvaluatorFactory"); }
  catch (...) {}
  if( eval_factory_._not_nil() ) {
    bool use_opaque;
    std::string buffer_str = std::string(integral_buffer_param_->getValueString());
    if( buffer_str == "opaque") use_opaque=true;
    else if(buffer_str == "array") use_opaque=false;
    else { std::cerr << "\bunrecognized integral buffer option"; abort(); }
    intcca_ = new IntegralCCA(eval_factory_,use_opaque);
    eval_factory_.set_molecule(molecule_);
    eval_factory_.set_integral_package("intv3");
    Integral::set_default_integral( Ref(intcca_.pointer()) );
  }
  
  MPQC::Chemistry_QC_Model model = MPQC::Chemistry_QC_Model::_create();  
  model.initialize_parsedkeyval("model",input.str());
  model.set_molecule(molecule_);

  return model;

  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_ModelFactory.get_model)
}

/**
 * This can be called when this Model object is no longer needed.  No other
 * members may be called after finalize. 
 */
int32_t
MPQC::Chemistry_QC_ModelFactory_impl::finalize ()
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_ModelFactory.finalize)
  if (molecule_factory_._not_nil())
      services_.releasePort("MoleculeFactory");
  return 0;
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_ModelFactory.finalize)
}


// DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_ModelFactory._misc)

ConfigurableParameterPort *
MPQC::Chemistry_QC_ModelFactory_impl::setup_parameters(ConfigurableParameterFactory *cpf)
{
  ConfigurableParameterPort * pp = cpf->createConfigurableParameterPort();

  pp->setBatchTitle("PortTranslatorStarter Configuration");
  pp->setGroupName("Model Factory Input");

  theory_param_ = new StringParameter("theory", "Theory name",
                                      "theory", "HF");
  basis_param_  = new StringParameter("basis", "AO basis name",
                                      "basis", "STO-3G");
  molecule_filename_param_ =
                  new StringParameter("molecule_filename", 
                                      "Molecule filename",
                                      "molecule_filename", ""); 
  keyval_filename_param_ =
                  new StringParameter("keyval_filename", 
                                      "Keyval input filename",
                                      "keyval_filename", "");
  /* integral buffer method: opaque or (sidl) array */
  integral_buffer_param_ = 
                  new StringParameter("integral_buffer",
                                      "Integral buffer method",
                                      "integral_buffer", "opaque");

  pp->addRequest(theory_param_);
  pp->addRequest(basis_param_);
  pp->addRequest(molecule_filename_param_);
  pp->addRequest(keyval_filename_param_);
  pp->addRequest(integral_buffer_param_);

  return pp;
}

// DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_ModelFactory._misc)

mpqc-2.3.1/src/lib/chemistry/cca/MPQC_Chemistry_QC_ModelFactory_Impl.hh0000644001335200001440000001766510231556254025272 0ustar  cljanssusers// 
// File:          MPQC_Chemistry_QC_ModelFactory_Impl.hh
// Symbol:        MPQC.Chemistry_QC_ModelFactory-v0.2
// Symbol Type:   class
// Babel Version: 0.10.2
// Description:   Server-side implementation for MPQC.Chemistry_QC_ModelFactory
// 
// WARNING: Automatically generated; only changes within splicers preserved
// 
// babel-version = 0.10.2
// 

#ifndef included_MPQC_Chemistry_QC_ModelFactory_Impl_hh
#define included_MPQC_Chemistry_QC_ModelFactory_Impl_hh

#ifndef included_sidl_cxx_hh
#include "sidl_cxx.hh"
#endif
#ifndef included_MPQC_Chemistry_QC_ModelFactory_IOR_h
#include "MPQC_Chemistry_QC_ModelFactory_IOR.h"
#endif
// 
// Includes for all method dependencies.
// 
#ifndef included_Chemistry_Molecule_hh
#include "Chemistry_Molecule.hh"
#endif
#ifndef included_Chemistry_QC_GaussianBasis_IntegralEvaluatorFactory_hh
#include "Chemistry_QC_GaussianBasis_IntegralEvaluatorFactory.hh"
#endif
#ifndef included_Chemistry_QC_Model_hh
#include "Chemistry_QC_Model.hh"
#endif
#ifndef included_MPQC_Chemistry_QC_ModelFactory_hh
#include "MPQC_Chemistry_QC_ModelFactory.hh"
#endif
#ifndef included_gov_cca_CCAException_hh
#include "gov_cca_CCAException.hh"
#endif
#ifndef included_gov_cca_Services_hh
#include "gov_cca_Services.hh"
#endif
#ifndef included_sidl_BaseException_hh
#include "sidl_BaseException.hh"
#endif
#ifndef included_sidl_BaseInterface_hh
#include "sidl_BaseInterface.hh"
#endif
#ifndef included_sidl_ClassInfo_hh
#include "sidl_ClassInfo.hh"
#endif


// DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_ModelFactory._includes)

#include 
#include "Chemistry_MoleculeFactory.hh"
#include 
#include 
#include 
#include 
#include 
//#include 
#include 
#include 
#include "cca.h"
#include "dc/babel/babel-cca/server/ccaffeine_TypeMap.hh"
#include "dc/babel/babel-cca/server/ccaffeine_ports_PortTranslator.hh"
#include "util/IO.h"
#include "jc++/jc++.h"
#include "jc++/util/jc++util.h"
#include "parameters/parametersStar.h"
#include "port/portInterfaces.h"
#include "port/supportInterfaces.h"

// DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_ModelFactory._includes)

namespace MPQC { 

  /**
   * Symbol "MPQC.Chemistry_QC_ModelFactory" (version 0.2)
   */
  class Chemistry_QC_ModelFactory_impl
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_ModelFactory._inherits)

  /** Chemistry_QC_ModelFactory_impl implements a component interface for
      supplying quantum chemistry models.

      This is an implementation of a SIDL interface.
      The stub code is generated by the Babel tool.  Do not make
      modifications outside of splicer blocks, as these will be lost.
      This is a server implementation for a Babel class, the Babel
      client code is provided by the cca-chem-generic package.

      For use directly in a framework, the parameter port recognizes
      the following parameters:
      


      
string theory
 Method to employ.
      The default is HF.

      
string basis
 Gaussian basis set to use.
      The default is STO-3G.

      
string molecule_filename
 Name of file providing
      molecule data.  See cca-chem documentation for formatting details.
      
      
string keyval_filename
 Name of file providing
      MPQC keyval input. 

      
string integral_buffer
 Type of integral buffer to use:
      opaque or array.  See IntegralEvaluator
      documentation for details.  The default is opaque.

      


      These parameters must be set by the client for embedded use.
   */

  // Put additional inheritance here...
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_ModelFactory._inherits)
  {

  private:
    // Pointer back to IOR.
    // Use this to dispatch back through IOR vtable.
    Chemistry_QC_ModelFactory self;

    // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_ModelFactory._implementation)
      std::string theory_;
      std::string basis_;
      std::string molecule_filename_;
      StringParameter *theory_param_, *basis_param_, *molecule_filename_param_, 
                      *keyval_filename_param_, *integral_buffer_param_;

      gov::cca::Services services_;

      Chemistry::MoleculeFactory molecule_factory_;
      Chemistry::Molecule molecule_;
      Chemistry::QC::GaussianBasis::IntegralEvaluatorFactory eval_factory_;

      sc::Ref grp_;
      sc::Ref thread_;
      sc::Ref memory_;

      sc::Ref intcca_;

      ConfigurableParameterPort* 
        setup_parameters(ConfigurableParameterFactory*);

    // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_ModelFactory._implementation)

  private:
    // private default constructor (required)
    Chemistry_QC_ModelFactory_impl() 
    {} 

  public:
    // sidl constructor (required)
    // Note: alternate Skel constructor doesn't call addref()
    // (fixes bug #275)
    Chemistry_QC_ModelFactory_impl( struct 
      MPQC_Chemistry_QC_ModelFactory__object * s ) : self(s,true) { _ctor(); }

    // user defined construction
    void _ctor();

    // virtual destructor (required)
    virtual ~Chemistry_QC_ModelFactory_impl() { _dtor(); }

    // user defined destruction
    void _dtor();

    // static class initializer
    static void _load();

  public:


    /**
     * Starts up a component presence in the calling framework.
     * @param Svc the component instance's handle on the framework world.
     * Contracts concerning Svc and setServices:
     * 
     * The component interaction with the CCA framework
     * and Ports begins on the call to setServices by the framework.
     * 
     * This function is called exactly once for each instance created
     * by the framework.
     * 
     * The argument Svc will never be nil/null.
     * 
     * Those uses ports which are automatically connected by the framework
     * (so-called service-ports) may be obtained via getPort during
     * setServices.
     */
    void
    setServices (
      /* in */ ::gov::cca::Services services
    )
    throw ( 
      ::gov::cca::CCAException
    );


    /**
     * Set the theory name for Model's created with get_model.
     * @param theory A string giving the name of the theory, for example, B3LYP.
     */
    void
    set_theory (
      /* in */ const ::std::string& theory
    )
    throw () 
    ;


    /**
     * Set the basis set name for Model's created with get_model.
     * @param basis The basis set name to use, for example, aug-cc-pVDZ.
     */
    void
    set_basis (
      /* in */ const ::std::string& basis
    )
    throw () 
    ;


    /**
     * Set the Molecule to use for Model's created with get_model.
     * @param molecule An object of type Molecule.
     */
    void
    set_molecule (
      /* in */ ::Chemistry::Molecule molecule
    )
    throw () 
    ;


    /**
     * Set the object to use to compute integrals for Model's created with get_model.
     * 
     * @param intfact An object of type GaussianBasis.IntegralEvaluatorFactory.
     */
    void
    set_integral_factory (
      /* in */ ::Chemistry::QC::GaussianBasis::IntegralEvaluatorFactory intfact
    )
    throw () 
    ;


    /**
     * Returns a newly created Model.  Before get_model can be called, set_theory,
     * set_basis, and set_molecule must be called.
     * @return The new Model instance.
     */
    ::Chemistry::QC::Model
    get_model() throw ( 
      ::sidl::BaseException
    );

    /**
     * This can be called when this Model object is no longer needed.  No other
     * members may be called after finalize. 
     */
    int32_t
    finalize() throw () 
    ;
  };  // end class Chemistry_QC_ModelFactory_impl

} // end namespace MPQC

// DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_ModelFactory._misc)
// Put miscellaneous things here...
// DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_ModelFactory._misc)

#endif
mpqc-2.3.1/src/lib/chemistry/cca/MPQC_Chemistry_QC_Model_Impl.cc0000644001335200001440000003172010271250137023707 0ustar  cljanssusers// 
// File:          MPQC_Chemistry_QC_Model_Impl.cc
// Symbol:        MPQC.Chemistry_QC_Model-v0.2
// Symbol Type:   class
// Babel Version: 0.10.2
// Description:   Server-side implementation for MPQC.Chemistry_QC_Model
// 
// WARNING: Automatically generated; only changes within splicers preserved
// 
// babel-version = 0.10.2
// 
#include "MPQC_Chemistry_QC_Model_Impl.hh"

// DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_Model._includes)

static int ex_counter = 0;

#include "Chemistry_Chemistry_Molecule.hh"
//#include 
#include 
using namespace std;

sidl::array
vector_to_array(const sc::RefSCVector &v);

sc::RefSCVector
array_to_vector(sidl::array, const sc::RefSCVector &v);

sc::RefSCVector
array_to_vector(sidl::array, const sc::RefSCVector &v, double conv);

sidl::array
matrix_to_array(const sc::RefSymmSCMatrix &v);

sc::RefSymmSCMatrix
array_to_matrix(sidl::array, const sc::RefSymmSCMatrix &v);

// DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_Model._includes)

// user-defined constructor.
void MPQC::Chemistry_QC_Model_impl::_ctor() {
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_Model._ctor)
  // add construction details here
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_Model._ctor)
}

// user-defined destructor.
void MPQC::Chemistry_QC_Model_impl::_dtor() {
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_Model._dtor)
  // add destruction details here
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_Model._dtor)
}

// static class initializer.
void MPQC::Chemistry_QC_Model_impl::_load() {
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_Model._load)
  // guaranteed to be called at most once before any other method in this class
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_Model._load)
}

// user-defined static methods: (none)

// user-defined non-static methods:
/**
 * Method:  initialize_parsedkeyval[]
 */
void
MPQC::Chemistry_QC_Model_impl::initialize_parsedkeyval (
  /* in */ const ::std::string& keyword,
  /* in */ const ::std::string& input ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_Model.initialize_parsedkeyval)

  sc::Ref kv = new sc::ParsedKeyVal();
  //sc::ClassDesc::list_all_classes();
  kv->parse_string(input.c_str());
  sc::Ref dc;
  try {
    dc = kv->describedclassvalue(keyword.c_str());
  }
  catch (std::exception &e) {
    e.what();
  }
  wfn_ = dynamic_cast(dc.pointer());

  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_Model.initialize_parsedkeyval)
}

/**
 * Method:  initialize_parsedkeyval_file[]
 */
void
MPQC::Chemistry_QC_Model_impl::initialize_parsedkeyval_file (
  /* in */ const ::std::string& keyword,
  /* in */ const ::std::string& filename ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_Model.initialize_parsedkeyval_file)
  std::cout << "reading " << keyword << " from " << filename << std::endl;
  sc::Ref kv = new sc::ParsedKeyVal(filename.c_str());
  sc::Ref dc = kv->describedclassvalue(keyword.c_str());
  if (dc.null()) {
      std::cout << "WARNING: dc is null" << std::endl;
    }
  wfn_ = dynamic_cast(dc.pointer());
  if (wfn_.null()) {
      std::cout << "WARNING: wfn is null" << std::endl;
    }
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_Model.initialize_parsedkeyval_file)
}

/**
 * Method:  initialize_aggregatekeyval[]
 */
void
MPQC::Chemistry_QC_Model_impl::initialize_aggregatekeyval (
  /* in */ const ::std::string& keyword,
  /* in */ const ::std::string& input,
  /* in */ void* describedclass ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_Model.initialize_aggregatekeyval)

  // this doesn't seem to work, though JPK and CLJ both think it should

  std::cout << "Initializing MPQC model using aggregate keyval\n";
  
  sc::Ref kv = new sc::ParsedKeyVal;
  kv->parse_string(input.c_str());
  
  sc::Ref* dc_ptr = 
    static_cast*>(describedclass);
  sc::Ref dc = *dc_ptr;
  sc::Ref akv = new sc::AssignedKeyVal;
  akv->assign("model:integrals",dc);

  sc::Ref aggkv = new sc::AggregateKeyVal(kv,akv);

  sc::Ref dc2 = aggkv->describedclassvalue(keyword.c_str());
  wfn_ = dynamic_cast(dc2.pointer());
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_Model.initialize_aggregatekeyval)
}

/**
 * Method:  initialize_pointer[]
 */
void
MPQC::Chemistry_QC_Model_impl::initialize_pointer (
  /* in */ void* ptr ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_Model.initialize_pointer)
  wfn_ = reinterpret_cast(ptr);
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_Model.initialize_pointer)
}

/**
 * Set the molecule. @param molecule The new molecule. 
 */
void
MPQC::Chemistry_QC_Model_impl::set_molecule (
  /* in */ ::Chemistry::Molecule molecule ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_Model.set_molecule)
  molecule_ = molecule;
  double conv = molecule_.get_units().convert_to("bohr");
  wfn_->molecule()->print();
  sc::Molecule* scMol = wfn_->molecule().pointer();
  for( int i=0; ir(i)[j] = molecule_.get_cart_coor(i,j)*conv;
  wfn_->set_x(array_to_vector(molecule_.get_coor(), 
              wfn_->matrixkit()->vector(wfn_->dimension()),conv));
  return;
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_Model.set_molecule)
}

/**
 * Returns the molecule.  @return The Molecule object. 
 */
::Chemistry::Molecule
MPQC::Chemistry_QC_Model_impl::get_molecule ()
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_Model.get_molecule)
  return molecule_;
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_Model.get_molecule)
}

/**
 * Method:  get_energy[]
 */
double
MPQC::Chemistry_QC_Model_impl::get_energy ()
throw ( 
  ::sidl::BaseException
)
{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_Model.get_energy)
 // if ((++ex_counter)%3 == 0) {
 //     sidl::BaseException e = sidl::BaseException::_create();
 //     e.setNote("Simulated Numerical Error");
 //     throw e;
 //   }
  return wfn_->energy();
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_Model.get_energy)
}

/**
 * Sets the accuracy for subsequent energy calculations.
 * @param acc The new accuracy. 
 */
void
MPQC::Chemistry_QC_Model_impl::set_energy_accuracy (
  /* in */ double acc ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_Model.set_energy_accuracy)
  wfn_->set_desired_value_accuracy(acc);
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_Model.set_energy_accuracy)
}

/**
 * Returns the accuracy to which the energy is already computed.
 * The result is undefined if the energy has not already been computed.
 * @return The energy accuracy. 
 */
double
MPQC::Chemistry_QC_Model_impl::get_energy_accuracy ()
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_Model.get_energy_accuracy)
  return wfn_->actual_value_accuracy();
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_Model.get_energy_accuracy)
}

/**
 * This allows a programmer to request that if any result is computed,
 * then the energy is computed too.  This allows, say, for a request
 * for a gradient to cause the energy to be computed.  This computed
 * energy is cached and returned when the get_energy() member is called.
 * @param doit Whether or not to compute the energy.
 */
void
MPQC::Chemistry_QC_Model_impl::set_do_energy (
  /* in */ bool doit ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_Model.set_do_energy)
  wfn_->do_value(1);
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_Model.set_do_energy)
}

/**
 * Returns the Cartesian gradient.  
 */
::sidl::array
MPQC::Chemistry_QC_Model_impl::get_gradient ()
throw ( 
  ::sidl::BaseException
)
{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_Model.get_gradient)
  return vector_to_array(wfn_->gradient());
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_Model.get_gradient)
}

/**
 * Sets the accuracy for subsequent gradient calculations
 * @param acc The new accuracy for gradients. 
 */
void
MPQC::Chemistry_QC_Model_impl::set_gradient_accuracy (
  /* in */ double acc ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_Model.set_gradient_accuracy)
  wfn_->set_desired_gradient_accuracy(acc);
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_Model.set_gradient_accuracy)
}

/**
 * Returns the accuracy to which the gradient is already computed.
 * The result is undefined if the gradient has not already been computed.
 * @return The current gradient accuracy. 
 */
double
MPQC::Chemistry_QC_Model_impl::get_gradient_accuracy ()
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_Model.get_gradient_accuracy)
  return wfn_->actual_gradient_accuracy();
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_Model.get_gradient_accuracy)
}

/**
 * Returns the Cartesian Hessian. @return The Hessian. 
 */
::sidl::array
MPQC::Chemistry_QC_Model_impl::get_hessian ()
throw ( 
  ::sidl::BaseException
)
{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_Model.get_hessian)
  return matrix_to_array(wfn_->hessian());
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_Model.get_hessian)
}

/**
 * Sets the accuracy for subsequent Hessian calculations.
 * @param acc The new accuracy for Hessians. 
 */
void
MPQC::Chemistry_QC_Model_impl::set_hessian_accuracy (
  /* in */ double acc ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_Model.set_hessian_accuracy)
  wfn_->set_desired_hessian_accuracy(acc);
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_Model.set_hessian_accuracy)
}

/**
 * Returns the accuracy to which the Hessian is already computed.
 * The result is undefined if the Hessian has not already been computed. 
 */
double
MPQC::Chemistry_QC_Model_impl::get_hessian_accuracy ()
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_Model.get_hessian_accuracy)
  return wfn_->actual_hessian_accuracy();
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_Model.get_hessian_accuracy)
}

/**
 * Returns a Cartesian guess Hessian. 
 */
::sidl::array
MPQC::Chemistry_QC_Model_impl::get_guess_hessian ()
throw ( 
  ::sidl::BaseException
)
{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_Model.get_guess_hessian)
  sc::RefSymmSCMatrix hess(wfn_->dimension(), wfn_->matrixkit());
  wfn_->guess_hessian(hess);
  return matrix_to_array(hess);
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_Model.get_guess_hessian)
}

/**
 * Sets the accuracy for subsequent guess Hessian calculations.
 * @param acc The new accuracy for guess Hessians. 
 */
void
MPQC::Chemistry_QC_Model_impl::set_guess_hessian_accuracy (
  /* in */ double acc ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_Model.set_guess_hessian_accuracy)
  // noop
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_Model.set_guess_hessian_accuracy)
}

/**
 * Returns the accuracy to which the guess Hessian is already computed.
 * The result is undefined if the guess Hessian has not already been computed.
 * @return The guess hessian accuracy.  
 */
double
MPQC::Chemistry_QC_Model_impl::get_guess_hessian_accuracy ()
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_Model.get_guess_hessian_accuracy)
  return DBL_EPSILON;
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_Model.get_guess_hessian_accuracy)
}

/**
 * This can be called when this Model object is no longer needed.  No other
 * members may be called after finalize. 
 */
int32_t
MPQC::Chemistry_QC_Model_impl::finalize ()
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_Model.finalize)
  // insert implementation here
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_Model.finalize)
}


// DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_Model._misc)

sidl::array
vector_to_array(const sc::RefSCVector &v)
{
  sidl::array a = sidl::array::create1d(v.dim().n());

  for (int i=0,ai=a.lower(0); i a, const sc::RefSCVector &v)
{
  for (int i=0,ai=a.lower(0); i a, const sc::RefSCVector &v, double conv)
{
  for (int i=0,ai=a.lower(0); i
matrix_to_array(const sc::RefSymmSCMatrix &v)
{
  sidl::array a = sidl::array::create2dCol(v.dim().n(), v.dim().n());

  for (int i=0,ai=a.lower(0); i a, const sc::RefSymmSCMatrix &v)
{
  for (int i=0,ai=a.lower(0); i
#include "Chemistry_Chemistry_Molecule.hh"
// DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_Model._includes)

namespace MPQC { 

  /**
   * Symbol "MPQC.Chemistry_QC_Model" (version 0.2)
   */
  class Chemistry_QC_Model_impl
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_Model._inherits)

  /** Chemistry_QC_Model_impl implements a component interface for
      quanutm chemistry models.

      This is an implementation of a SIDL interface.
      The stub code is generated by the Babel tool.  Do not make
      modifications outside of splicer blocks, as these will be lost.
      This is a server implementation for a Babel class, the Babel
      client code is provided by the cca-chem-generic package.
   */

  // Put additional inheritance here...
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_Model._inherits)
  {

  private:
    // Pointer back to IOR.
    // Use this to dispatch back through IOR vtable.
    Chemistry_QC_Model self;

    // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_Model._implementation)
    sc::Ref wfn_;
    Chemistry::Chemistry_Molecule molecule_;
    // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_Model._implementation)

  private:
    // private default constructor (required)
    Chemistry_QC_Model_impl() 
    {} 

  public:
    // sidl constructor (required)
    // Note: alternate Skel constructor doesn't call addref()
    // (fixes bug #275)
    Chemistry_QC_Model_impl( struct MPQC_Chemistry_QC_Model__object * s ) : 
      self(s,true) { _ctor(); }

    // user defined construction
    void _ctor();

    // virtual destructor (required)
    virtual ~Chemistry_QC_Model_impl() { _dtor(); }

    // user defined destruction
    void _dtor();

    // static class initializer
    static void _load();

  public:

    /**
     * user defined non-static method.
     */
    void
    initialize_parsedkeyval (
      /* in */ const ::std::string& keyword,
      /* in */ const ::std::string& input
    )
    throw () 
    ;

    /**
     * user defined non-static method.
     */
    void
    initialize_parsedkeyval_file (
      /* in */ const ::std::string& keyword,
      /* in */ const ::std::string& filename
    )
    throw () 
    ;

    /**
     * user defined non-static method.
     */
    void
    initialize_aggregatekeyval (
      /* in */ const ::std::string& keyword,
      /* in */ const ::std::string& input,
      /* in */ void* describedclass
    )
    throw () 
    ;

    /**
     * user defined non-static method.
     */
    void
    initialize_pointer (
      /* in */ void* ptr
    )
    throw () 
    ;


    /**
     * Set the molecule. @param molecule The new molecule. 
     */
    void
    set_molecule (
      /* in */ ::Chemistry::Molecule molecule
    )
    throw () 
    ;


    /**
     * Returns the molecule.  @return The Molecule object. 
     */
    ::Chemistry::Molecule
    get_molecule() throw () 
    ;
    /**
     * user defined non-static method.
     */
    double
    get_energy() throw ( 
      ::sidl::BaseException
    );

    /**
     * Sets the accuracy for subsequent energy calculations.
     * @param acc The new accuracy. 
     */
    void
    set_energy_accuracy (
      /* in */ double acc
    )
    throw () 
    ;


    /**
     * Returns the accuracy to which the energy is already computed.
     * The result is undefined if the energy has not already been computed.
     * @return The energy accuracy. 
     */
    double
    get_energy_accuracy() throw () 
    ;

    /**
     * This allows a programmer to request that if any result is computed,
     * then the energy is computed too.  This allows, say, for a request
     * for a gradient to cause the energy to be computed.  This computed
     * energy is cached and returned when the get_energy() member is called.
     * @param doit Whether or not to compute the energy.
     */
    void
    set_do_energy (
      /* in */ bool doit
    )
    throw () 
    ;


    /**
     * Returns the Cartesian gradient.  
     */
    ::sidl::array
    get_gradient() throw ( 
      ::sidl::BaseException
    );

    /**
     * Sets the accuracy for subsequent gradient calculations
     * @param acc The new accuracy for gradients. 
     */
    void
    set_gradient_accuracy (
      /* in */ double acc
    )
    throw () 
    ;


    /**
     * Returns the accuracy to which the gradient is already computed.
     * The result is undefined if the gradient has not already been computed.
     * @return The current gradient accuracy. 
     */
    double
    get_gradient_accuracy() throw () 
    ;

    /**
     * Returns the Cartesian Hessian. @return The Hessian. 
     */
    ::sidl::array
    get_hessian() throw ( 
      ::sidl::BaseException
    );

    /**
     * Sets the accuracy for subsequent Hessian calculations.
     * @param acc The new accuracy for Hessians. 
     */
    void
    set_hessian_accuracy (
      /* in */ double acc
    )
    throw () 
    ;


    /**
     * Returns the accuracy to which the Hessian is already computed.
     * The result is undefined if the Hessian has not already been computed. 
     */
    double
    get_hessian_accuracy() throw () 
    ;

    /**
     * Returns a Cartesian guess Hessian. 
     */
    ::sidl::array
    get_guess_hessian() throw ( 
      ::sidl::BaseException
    );

    /**
     * Sets the accuracy for subsequent guess Hessian calculations.
     * @param acc The new accuracy for guess Hessians. 
     */
    void
    set_guess_hessian_accuracy (
      /* in */ double acc
    )
    throw () 
    ;


    /**
     * Returns the accuracy to which the guess Hessian is already computed.
     * The result is undefined if the guess Hessian has not already been computed.
     * @return The guess hessian accuracy.  
     */
    double
    get_guess_hessian_accuracy() throw () 
    ;

    /**
     * This can be called when this Model object is no longer needed.  No other
     * members may be called after finalize. 
     */
    int32_t
    finalize() throw () 
    ;
  };  // end class Chemistry_QC_Model_impl

} // end namespace MPQC

// DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_Model._misc)
// Put miscellaneous things here...
// DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_Model._misc)

#endif
mpqc-2.3.1/src/lib/chemistry/cca/MPQC_ComponentClassDescription_Impl.cc0000644001335200001440000000511310227244537025376 0ustar  cljanssusers// 
// File:          MPQC_ComponentClassDescription_Impl.cc
// Symbol:        MPQC.ComponentClassDescription-v0.2
// Symbol Type:   class
// Babel Version: 0.10.2
// Description:   Server-side implementation for MPQC.ComponentClassDescription
// 
// WARNING: Automatically generated; only changes within splicers preserved
// 
// babel-version = 0.10.2
// 
#include "MPQC_ComponentClassDescription_Impl.hh"

// DO-NOT-DELETE splicer.begin(MPQC.ComponentClassDescription._includes)
// Put additional includes or other arbitrary code here...
// DO-NOT-DELETE splicer.end(MPQC.ComponentClassDescription._includes)

// user-defined constructor.
void MPQC::ComponentClassDescription_impl::_ctor() {
  // DO-NOT-DELETE splicer.begin(MPQC.ComponentClassDescription._ctor)
  // add construction details here
  // DO-NOT-DELETE splicer.end(MPQC.ComponentClassDescription._ctor)
}

// user-defined destructor.
void MPQC::ComponentClassDescription_impl::_dtor() {
  // DO-NOT-DELETE splicer.begin(MPQC.ComponentClassDescription._dtor)
  // add destruction details here
  // DO-NOT-DELETE splicer.end(MPQC.ComponentClassDescription._dtor)
}

// static class initializer.
void MPQC::ComponentClassDescription_impl::_load() {
  // DO-NOT-DELETE splicer.begin(MPQC.ComponentClassDescription._load)
  // guaranteed to be called at most once before any other method in this class
  // DO-NOT-DELETE splicer.end(MPQC.ComponentClassDescription._load)
}

// user-defined static methods: (none)

// user-defined non-static methods:
/**
 * Method:  initialize[]
 */
void
MPQC::ComponentClassDescription_impl::initialize (
  /* in */ const ::std::string& className,
  /* in */ const ::std::string& classAlias ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.ComponentClassDescription.initialize)
  cName = className;
  cAlias = classAlias;
  // DO-NOT-DELETE splicer.end(MPQC.ComponentClassDescription.initialize)
}

/**
 *  Returns the class name provided in 
 *   BuilderService.createInstance()
 *   or in
 *   AbstractFramework.getServices().
 *  

 *  Throws CCAException if ComponentClassDescription is invalid.
 */
::std::string
MPQC::ComponentClassDescription_impl::getComponentClassName ()
throw ( 
  ::gov::cca::CCAException
)
{
  // DO-NOT-DELETE splicer.begin(MPQC.ComponentClassDescription.getComponentClassName)
  return cName;
  // DO-NOT-DELETE splicer.end(MPQC.ComponentClassDescription.getComponentClassName)
}


// DO-NOT-DELETE splicer.begin(MPQC.ComponentClassDescription._misc)
// Put miscellaneous code here
// DO-NOT-DELETE splicer.end(MPQC.ComponentClassDescription._misc)

mpqc-2.3.1/src/lib/chemistry/cca/MPQC_ComponentClassDescription_Impl.hh0000644001335200001440000000745210231556255025416 0ustar  cljanssusers// 
// File:          MPQC_ComponentClassDescription_Impl.hh
// Symbol:        MPQC.ComponentClassDescription-v0.2
// Symbol Type:   class
// Babel Version: 0.10.2
// Description:   Server-side implementation for MPQC.ComponentClassDescription
// 
// WARNING: Automatically generated; only changes within splicers preserved
// 
// babel-version = 0.10.2
// 

#ifndef included_MPQC_ComponentClassDescription_Impl_hh
#define included_MPQC_ComponentClassDescription_Impl_hh

#ifndef included_sidl_cxx_hh
#include "sidl_cxx.hh"
#endif
#ifndef included_MPQC_ComponentClassDescription_IOR_h
#include "MPQC_ComponentClassDescription_IOR.h"
#endif
// 
// Includes for all method dependencies.
// 
#ifndef included_MPQC_ComponentClassDescription_hh
#include "MPQC_ComponentClassDescription.hh"
#endif
#ifndef included_gov_cca_CCAException_hh
#include "gov_cca_CCAException.hh"
#endif
#ifndef included_sidl_BaseInterface_hh
#include "sidl_BaseInterface.hh"
#endif
#ifndef included_sidl_ClassInfo_hh
#include "sidl_ClassInfo.hh"
#endif


// DO-NOT-DELETE splicer.begin(MPQC.ComponentClassDescription._includes)
// Put additional includes or other arbitrary code here...
// DO-NOT-DELETE splicer.end(MPQC.ComponentClassDescription._includes)

namespace MPQC { 

  /**
   * Symbol "MPQC.ComponentClassDescription" (version 0.2)
   */
  class ComponentClassDescription_impl
  // DO-NOT-DELETE splicer.begin(MPQC.ComponentClassDescription._inherits)

  /** ComponentClassDescription implements a CCA standard component 
      interface for class desciptions.  This class is used to 
      inform the ComponentFactory of available components in a 
      statically linked executable.

      This is an implementation of a SIDL interface.
      The stub code is generated by the Babel tool.  Do not make
      modifications outside of splicer blocks, as these will be lost.
      This is a server implementation for a Babel class, the Babel
      client code is provided by the cca-spec-babel package.
   */

  // DO-NOT-DELETE splicer.end(MPQC.ComponentClassDescription._inherits)
  {

  private:
    // Pointer back to IOR.
    // Use this to dispatch back through IOR vtable.
    ComponentClassDescription self;

    // DO-NOT-DELETE splicer.begin(MPQC.ComponentClassDescription._implementation)
    std::string cName;
    std::string cAlias;
    // DO-NOT-DELETE splicer.end(MPQC.ComponentClassDescription._implementation)

  private:
    // private default constructor (required)
    ComponentClassDescription_impl() 
    {} 

  public:
    // sidl constructor (required)
    // Note: alternate Skel constructor doesn't call addref()
    // (fixes bug #275)
    ComponentClassDescription_impl( struct 
      MPQC_ComponentClassDescription__object * s ) : self(s,true) { _ctor(); }

    // user defined construction
    void _ctor();

    // virtual destructor (required)
    virtual ~ComponentClassDescription_impl() { _dtor(); }

    // user defined destruction
    void _dtor();

    // static class initializer
    static void _load();

  public:

    /**
     * user defined non-static method.
     */
    void
    initialize (
      /* in */ const ::std::string& className,
      /* in */ const ::std::string& classAlias
    )
    throw () 
    ;


    /**
     *  Returns the class name provided in 
     *   BuilderService.createInstance()
     *   or in
     *   AbstractFramework.getServices().
     *  

     *  Throws CCAException if ComponentClassDescription is invalid.
     */
    ::std::string
    getComponentClassName() throw ( 
      ::gov::cca::CCAException
    );
  };  // end class ComponentClassDescription_impl

} // end namespace MPQC

// DO-NOT-DELETE splicer.begin(MPQC.ComponentClassDescription._misc)
// Put miscellaneous things here...
// DO-NOT-DELETE splicer.end(MPQC.ComponentClassDescription._misc)

#endif
mpqc-2.3.1/src/lib/chemistry/cca/MPQC_ComponentFactory_Impl.cc0000644001335200001440000001051210227244537023533 0ustar  cljanssusers// 
// File:          MPQC_ComponentFactory_Impl.cc
// Symbol:        MPQC.ComponentFactory-v0.2
// Symbol Type:   class
// Babel Version: 0.10.2
// Description:   Server-side implementation for MPQC.ComponentFactory
// 
// WARNING: Automatically generated; only changes within splicers preserved
// 
// babel-version = 0.10.2
// 
#include "MPQC_ComponentFactory_Impl.hh"

// DO-NOT-DELETE splicer.begin(MPQC.ComponentFactory._includes)
#include "dc/babel/babel-cca/AllBabelCCA.hh"
#include "MPQC_ComponentClassDescription.hh"
#include "MPQC_IntegralEvaluatorFactory.hh"
// DO-NOT-DELETE splicer.end(MPQC.ComponentFactory._includes)

// user-defined constructor.
void MPQC::ComponentFactory_impl::_ctor() {
  // DO-NOT-DELETE splicer.begin(MPQC.ComponentFactory._ctor)
  addDescription( "MPQC.IntegralEvaluatorFactory", "IntegralEvaluatorFactory");
  // DO-NOT-DELETE splicer.end(MPQC.ComponentFactory._ctor)
}

// user-defined destructor.
void MPQC::ComponentFactory_impl::_dtor() {
  // DO-NOT-DELETE splicer.begin(MPQC.ComponentFactory._dtor)
  // add destruction details here
  // DO-NOT-DELETE splicer.end(MPQC.ComponentFactory._dtor)
}

// static class initializer.
void MPQC::ComponentFactory_impl::_load() {
  // DO-NOT-DELETE splicer.begin(MPQC.ComponentFactory._load)
  // guaranteed to be called at most once before any other method in this class
  // DO-NOT-DELETE splicer.end(MPQC.ComponentFactory._load)
}

// user-defined static methods: (none)

// user-defined non-static methods:
/**
 * Method:  addDescription[]
 */
void
MPQC::ComponentFactory_impl::addDescription (
  /* in */ const ::std::string& className,
  /* in */ const ::std::string& classAlias ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.ComponentFactory.addDescription)

  MPQC::ComponentClassDescription cccd;
  cccd = MPQC::ComponentClassDescription::_create();
  cccd.initialize(className, classAlias);
  gov::cca::ComponentClassDescription gcccd = cccd;
  descriptions.push_back(gcccd);

  // DO-NOT-DELETE splicer.end(MPQC.ComponentFactory.addDescription)
}

/**
 *  Collect the currently obtainable class name strings from
 *  factories known to the builder and the from the
 *  already instantiated components.
 *  @return The list of class description, which may be empty, that are
 *   known a priori to contain valid values for the className
 *  argument of createInstance. 
 *  @throws CCAException in the event of error.
 */
::sidl::array< ::gov::cca::ComponentClassDescription>
MPQC::ComponentFactory_impl::getAvailableComponentClasses ()
throw ( 
  ::gov::cca::CCAException
)
{
  // DO-NOT-DELETE splicer.begin(MPQC.ComponentFactory.getAvailableComponentClasses)

  size_t nd = descriptions.size();
  ::sidl::array< ::gov::cca::ComponentClassDescription> descArray  =
  ::sidl::array< ::gov::cca::ComponentClassDescription>::create1d(nd);
  for (size_t i = 0; i < nd; i++) {
    descArray.set(i, descriptions[i]);
  }
  return descArray;

  // DO-NOT-DELETE splicer.end(MPQC.ComponentFactory.getAvailableComponentClasses)
}

/**
 * the component instance returned is nil if the name is unknown
 * to the factory. The component is raw: it has been constructed
 * but not initialized via setServices.
 */
::gov::cca::Component
MPQC::ComponentFactory_impl::createComponentInstance (
  /* in */ const ::std::string& className ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.ComponentFactory.createComponentInstance)

  if (className == "MPQC.IntegralEvaluatorFactory") {
    MPQC::IntegralEvaluatorFactory x =
      MPQC::IntegralEvaluatorFactory::_create();
    gov::cca::Component c = x;
    return c;
  }

  gov::cca::Component dummy;
  return dummy;

  // DO-NOT-DELETE splicer.end(MPQC.ComponentFactory.createComponentInstance)
}

/**
 * reclaim any resources the factory may have associated with
 * the port it is using. This will occur after the
 * normal component shutdown  (ala componentrelease) is finished. 
 */
void
MPQC::ComponentFactory_impl::destroyComponentInstance (
  /* in */ const ::std::string& className,
  /* in */ ::gov::cca::Component c ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.ComponentFactory.destroyComponentInstance)
  // insert implementation here
  // DO-NOT-DELETE splicer.end(MPQC.ComponentFactory.destroyComponentInstance)
}


// DO-NOT-DELETE splicer.begin(MPQC.ComponentFactory._misc)
// Put miscellaneous code here
// DO-NOT-DELETE splicer.end(MPQC.ComponentFactory._misc)

mpqc-2.3.1/src/lib/chemistry/cca/MPQC_ComponentFactory_Impl.hh0000644001335200001440000001115410231556255023546 0ustar  cljanssusers// 
// File:          MPQC_ComponentFactory_Impl.hh
// Symbol:        MPQC.ComponentFactory-v0.2
// Symbol Type:   class
// Babel Version: 0.10.2
// Description:   Server-side implementation for MPQC.ComponentFactory
// 
// WARNING: Automatically generated; only changes within splicers preserved
// 
// babel-version = 0.10.2
// 

#ifndef included_MPQC_ComponentFactory_Impl_hh
#define included_MPQC_ComponentFactory_Impl_hh

#ifndef included_sidl_cxx_hh
#include "sidl_cxx.hh"
#endif
#ifndef included_MPQC_ComponentFactory_IOR_h
#include "MPQC_ComponentFactory_IOR.h"
#endif
// 
// Includes for all method dependencies.
// 
#ifndef included_MPQC_ComponentFactory_hh
#include "MPQC_ComponentFactory.hh"
#endif
#ifndef included_gov_cca_CCAException_hh
#include "gov_cca_CCAException.hh"
#endif
#ifndef included_gov_cca_Component_hh
#include "gov_cca_Component.hh"
#endif
#ifndef included_gov_cca_ComponentClassDescription_hh
#include "gov_cca_ComponentClassDescription.hh"
#endif
#ifndef included_sidl_BaseInterface_hh
#include "sidl_BaseInterface.hh"
#endif
#ifndef included_sidl_ClassInfo_hh
#include "sidl_ClassInfo.hh"
#endif


// DO-NOT-DELETE splicer.begin(MPQC.ComponentFactory._includes)
// Put additional includes or other arbitrary code here...
// DO-NOT-DELETE splicer.end(MPQC.ComponentFactory._includes)

namespace MPQC { 

  /**
   * Symbol "MPQC.ComponentFactory" (version 0.2)
   */
  class ComponentFactory_impl
  // DO-NOT-DELETE splicer.begin(MPQC.ComponentFactory._inherits)

  /** ComponentFactory implements a CCA standard component
      interface for component factories.  This class is used to
      inform the embedded framework of available components in a
      statically linked executable.

      This is an implementation of a SIDL interface.
      The stub code is generated by the Babel tool.  Do not make
      modifications outside of splicer blocks, as these will be lost.
      This is a server implementation for a Babel class, the Babel
      client code is provided by the cca-spec-babel package.
   */

  // DO-NOT-DELETE splicer.end(MPQC.ComponentFactory._inherits)
  {

  private:
    // Pointer back to IOR.
    // Use this to dispatch back through IOR vtable.
    ComponentFactory self;

    // DO-NOT-DELETE splicer.begin(MPQC.ComponentFactory._implementation)
    std::vector< gov::cca::ComponentClassDescription > descriptions;
    // DO-NOT-DELETE splicer.end(MPQC.ComponentFactory._implementation)

  private:
    // private default constructor (required)
    ComponentFactory_impl() 
    {} 

  public:
    // sidl constructor (required)
    // Note: alternate Skel constructor doesn't call addref()
    // (fixes bug #275)
    ComponentFactory_impl( struct MPQC_ComponentFactory__object * s ) : self(s,
      true) { _ctor(); }

    // user defined construction
    void _ctor();

    // virtual destructor (required)
    virtual ~ComponentFactory_impl() { _dtor(); }

    // user defined destruction
    void _dtor();

    // static class initializer
    static void _load();

  public:

    /**
     * user defined non-static method.
     */
    void
    addDescription (
      /* in */ const ::std::string& className,
      /* in */ const ::std::string& classAlias
    )
    throw () 
    ;


    /**
     *  Collect the currently obtainable class name strings from
     *  factories known to the builder and the from the
     *  already instantiated components.
     *  @return The list of class description, which may be empty, that are
     *   known a priori to contain valid values for the className
     *  argument of createInstance. 
     *  @throws CCAException in the event of error.
     */
    ::sidl::array< ::gov::cca::ComponentClassDescription>
    getAvailableComponentClasses() throw ( 
      ::gov::cca::CCAException
    );

    /**
     * the component instance returned is nil if the name is unknown
     * to the factory. The component is raw: it has been constructed
     * but not initialized via setServices.
     */
    ::gov::cca::Component
    createComponentInstance (
      /* in */ const ::std::string& className
    )
    throw () 
    ;


    /**
     * reclaim any resources the factory may have associated with
     * the port it is using. This will occur after the
     * normal component shutdown  (ala componentrelease) is finished. 
     */
    void
    destroyComponentInstance (
      /* in */ const ::std::string& className,
      /* in */ ::gov::cca::Component c
    )
    throw () 
    ;

  };  // end class ComponentFactory_impl

} // end namespace MPQC

// DO-NOT-DELETE splicer.begin(MPQC.ComponentFactory._misc)
// Put miscellaneous things here...
// DO-NOT-DELETE splicer.end(MPQC.ComponentFactory._misc)

#endif
mpqc-2.3.1/src/lib/chemistry/cca/MPQC_GaussianBasis_Atomic_Impl.cc0000644001335200001440000001326310227244537024277 0ustar  cljanssusers// 
// File:          MPQC_GaussianBasis_Atomic_Impl.cc
// Symbol:        MPQC.GaussianBasis_Atomic-v0.2
// Symbol Type:   class
// Babel Version: 0.10.2
// Description:   Server-side implementation for MPQC.GaussianBasis_Atomic
// 
// WARNING: Automatically generated; only changes within splicers preserved
// 
// babel-version = 0.10.2
// 
#include "MPQC_GaussianBasis_Atomic_Impl.hh"

// DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Atomic._includes)
// Put additional includes or other arbitrary code here...
// DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Atomic._includes)

// user-defined constructor.
void MPQC::GaussianBasis_Atomic_impl::_ctor() {
  // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Atomic._ctor)
  // add construction details here
  // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Atomic._ctor)
}

// user-defined destructor.
void MPQC::GaussianBasis_Atomic_impl::_dtor() {
  // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Atomic._dtor)

  // JPK: problems here
  //for(int i=0; i(scbasis);
  sc_gbs_.assign_pointer( gbs_ptr_ );  
  if(sc_gbs_.null())
    cout << "Atomic: sc::GaussianBasisSet is null" << endl;

  // create shell array
  nshell_ = sc_gbs_->nshell_on_center(atomnum_);
  shell_array_ = new GaussianBasis_Shell[nshell_];
  for(int i=0; ishell(atomnum_,i);
    shell_array_[i].initialize( &shell_ref );
  }

  // determine max am
  max_am_ = 0;
  int temp_am;
  for(int i=0; i max_am_ )
	max_am_ = temp_am;
    }
  } 

  // determine angular type
  int has_pure = 0;
  int has_cartesian = 0;
  for(int i=0; inshell_on_center(atomnum_); ++i) {
    for(int j=0; jshell(atomnum_,i).ncontraction(); ++j) {
      if( sc_gbs_->shell(atomnum_,i).is_cartesian(j) )
	++has_cartesian;
      if( sc_gbs_->shell(atomnum_,i).is_pure(j) )
	++has_pure;
    }
  }
  if(has_pure && has_cartesian)
    angular_type_ = AngularType_MIXED;
  else if(has_pure)
    angular_type_ = AngularType_SPHERICAL;
  else if(has_cartesian)
    angular_type_ = AngularType_CARTESIAN;

  // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Atomic.initialize)
}

/**
 * Get the canonical basis set name. 
 * @return Canonical basis set name. 
 */
::std::string
MPQC::GaussianBasis_Atomic_impl::get_name ()
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Atomic.get_name)
  return sc_gbs_->name();
  // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Atomic.get_name)
}

/**
 * Get the number of basis functions.
 * @return Number of basis functions. 
 */
int64_t
MPQC::GaussianBasis_Atomic_impl::get_n_basis ()
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Atomic.get_n_basis)
  return sc_gbs_->nbasis_on_center(atomnum_);
  // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Atomic.get_n_basis)
}

/**
 * Get the number of shells.
 * @return Number of shells. 
 */
int64_t
MPQC::GaussianBasis_Atomic_impl::get_n_shell ()
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Atomic.get_n_shell)
  return nshell_;
  // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Atomic.get_n_shell)
}

/**
 * Get the max angular momentum for any shell on the atom.
 * @return Max angular momentum value. 
 */
int64_t
MPQC::GaussianBasis_Atomic_impl::get_max_angular_momentum ()
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Atomic.get_max_angular_momentum)
  return max_am_;
  // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Atomic.get_max_angular_momentum)
}

/**
 * Get the angular type for the atom.
 * @return enum AngularType {CARTESIAN,SPHERICAL,MIXED} 
 */
::Chemistry::QC::GaussianBasis::AngularType
MPQC::GaussianBasis_Atomic_impl::get_angular_type ()
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Atomic.get_angular_type)
  return angular_type_;
  // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Atomic.get_angular_type)
}

/**
 * Get a gaussian shell. 
 * @param shellnum Shell number to return.
 * @return Shell. 
 */
::Chemistry::QC::GaussianBasis::Shell
MPQC::GaussianBasis_Atomic_impl::get_shell (
  /* in */ int64_t shellnum ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Atomic.get_shell)
  return shell_array_[shellnum];
  // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Atomic.get_shell)
}

/**
 * Print the atomic basis data. 
 */
void
MPQC::GaussianBasis_Atomic_impl::print_atomic ()
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Atomic.print_atomic)
  std::cout << "\n  Atomic basis set:";
  for( int i=0; i
#include 
using namespace std;
using namespace Chemistry::QC::GaussianBasis;
using namespace sc;
using namespace MPQC;
// Put additional includes or other arbitrary code here...
// DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Atomic._includes)

namespace MPQC { 

  /**
   * Symbol "MPQC.GaussianBasis_Atomic" (version 0.2)
   */
  class GaussianBasis_Atomic_impl
  // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Atomic._inherits)

  /** GaussianBasis_Atomic_impl implements a class interface for
      atomic gaussian basis set data.

      This is an implementation of a SIDL interface.
      The stub code is generated by the Babel tool.  Do not make
      modifications outside of splicer blocks, as these will be lost.
      This is a server implementation for a Babel class, the Babel
      client code is provided by the cca-chem-generic package.
   */

  // Put additional inheritance here...
  // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Atomic._inherits)
  {

  private:
    // Pointer back to IOR.
    // Use this to dispatch back through IOR vtable.
    GaussianBasis_Atomic self;

    // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Atomic._implementation)
    
    GaussianBasisSet *gbs_ptr_;
    Ref sc_gbs_;
    int atomnum_;
    int nshell_;
    int max_am_;
    GaussianBasis_Shell *shell_array_;
    AngularType angular_type_;

    // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Atomic._implementation)

  private:
    // private default constructor (required)
    GaussianBasis_Atomic_impl() 
    {} 

  public:
    // sidl constructor (required)
    // Note: alternate Skel constructor doesn't call addref()
    // (fixes bug #275)
    GaussianBasis_Atomic_impl( struct MPQC_GaussianBasis_Atomic__object * s ) : 
      self(s,true) { _ctor(); }

    // user defined construction
    void _ctor();

    // virtual destructor (required)
    virtual ~GaussianBasis_Atomic_impl() { _dtor(); }

    // user defined destruction
    void _dtor();

    // static class initializer
    static void _load();

  public:

    /**
     * user defined non-static method.
     */
    void
    initialize (
      /* in */ void* scbasis,
      /* in */ int32_t atomnum
    )
    throw () 
    ;


    /**
     * Get the canonical basis set name. 
     * @return Canonical basis set name. 
     */
    ::std::string
    get_name() throw () 
    ;

    /**
     * Get the number of basis functions.
     * @return Number of basis functions. 
     */
    int64_t
    get_n_basis() throw () 
    ;

    /**
     * Get the number of shells.
     * @return Number of shells. 
     */
    int64_t
    get_n_shell() throw () 
    ;

    /**
     * Get the max angular momentum for any shell on the atom.
     * @return Max angular momentum value. 
     */
    int64_t
    get_max_angular_momentum() throw () 
    ;

    /**
     * Get the angular type for the atom.
     * @return enum AngularType {CARTESIAN,SPHERICAL,MIXED} 
     */
    ::Chemistry::QC::GaussianBasis::AngularType
    get_angular_type() throw () 
    ;

    /**
     * Get a gaussian shell. 
     * @param shellnum Shell number to return.
     * @return Shell. 
     */
    ::Chemistry::QC::GaussianBasis::Shell
    get_shell (
      /* in */ int64_t shellnum
    )
    throw () 
    ;


    /**
     * Print the atomic basis data. 
     */
    void
    print_atomic() throw () 
    ;
  };  // end class GaussianBasis_Atomic_impl

} // end namespace MPQC

// DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Atomic._misc)
// Put miscellaneous things here...
// DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Atomic._misc)

#endif
mpqc-2.3.1/src/lib/chemistry/cca/MPQC_GaussianBasis_Molecular_Impl.cc0000644001335200001440000001464210227244537025010 0ustar  cljanssusers// 
// File:          MPQC_GaussianBasis_Molecular_Impl.cc
// Symbol:        MPQC.GaussianBasis_Molecular-v0.2
// Symbol Type:   class
// Babel Version: 0.10.2
// Description:   Server-side implementation for MPQC.GaussianBasis_Molecular
// 
// WARNING: Automatically generated; only changes within splicers preserved
// 
// babel-version = 0.10.2
// 
#include "MPQC_GaussianBasis_Molecular_Impl.hh"

// DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Molecular._includes)
#include 
// DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Molecular._includes)

// user-defined constructor.
void MPQC::GaussianBasis_Molecular_impl::_ctor() {
  // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Molecular._ctor)
  // add construction details here
  // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Molecular._ctor)
}

// user-defined destructor.
void MPQC::GaussianBasis_Molecular_impl::_dtor() {
  // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Molecular._dtor)

  // JK: problems here
  //for(int i=0; i(scbasis);
  sc_gbs_.assign_pointer( gbs_ptr_ );  
  if(sc_gbs_.null())
    cout << "Molecular: sc::GaussianBasisSet is null" << endl;

  // determine angular type
  int has_pure = 0;
  int has_cartesian = 0;
  for(int i=0; inshell(); ++i) {
    for(int j=0; jshell(i).ncontraction(); ++j) {
      if( sc_gbs_->shell(i).is_cartesian(j) )
	++has_cartesian;
      if( sc_gbs_->shell(i).is_pure(j) )
	++has_pure;
    }
  }

  if(has_pure && has_cartesian)
    angular_type_ = AngularType_MIXED;
  else if(has_pure)
    angular_type_ = AngularType_SPHERICAL;
  else if(has_cartesian)
    angular_type_ = AngularType_CARTESIAN;

  // create a CCA molecule
  Ref scmol = sc_gbs_->molecule();
  natom_ = scmol->natom();
  molecule_ = Chemistry_Molecule::_create();
  molecule_.initialize(natom_, "bohr");
  for( int i=0; iZ(i));
    for( int j=0; j<3; ++j) 
      molecule_.set_cart_coor( i, j, scmol->r(i,j) );
  }

  // create array of atomic basis sets
  atomic_array_ = new MPQC::GaussianBasis_Atomic[sc_gbs_->ncenter()];
  for( int i=0; incenter(); ++i) {
    atomic_array_[i] = MPQC::GaussianBasis_Atomic::_create();
    atomic_array_[i].initialize(sc_gbs_.pointer(),i);
  }
  
  // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Molecular.initialize)
}

/**
 * Method:  sc_gbs_pointer[]
 */
void*
MPQC::GaussianBasis_Molecular_impl::sc_gbs_pointer ()
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Molecular.sc_gbs_pointer)
  // insert implementation here
  // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Molecular.sc_gbs_pointer)
}

/**
 * Get the user specified name.
 * @return User specified name. 
 */
::std::string
MPQC::GaussianBasis_Molecular_impl::get_label ()
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Molecular.get_label)
  return label_;
  // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Molecular.get_label)
}

/**
 * Get the number of basis functions.
 * @return Number of basis functions. 
 */
int64_t
MPQC::GaussianBasis_Molecular_impl::get_n_basis ()
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Molecular.get_n_basis)
  return sc_gbs_->nbasis();
  // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Molecular.get_n_basis)
}

/**
 * Get the number of shells.
 * @return Number of shells. 
 */
int64_t
MPQC::GaussianBasis_Molecular_impl::get_n_shell ()
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Molecular.get_n_shell)
  return sc_gbs_->nshell();
  // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Molecular.get_n_shell)
}

/**
 * Get the max angular momentum for any contraction in the basis set.
 * @return Max angular momentum value. 
 */
int64_t
MPQC::GaussianBasis_Molecular_impl::get_max_angular_momentum ()
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Molecular.get_max_angular_momentum)
  return sc_gbs_->max_angular_momentum();
  // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Molecular.get_max_angular_momentum)
}

/**
 * Get the angular type.
 * @return enum AngularType {CARTESIAN,SPHERICAL,MIXED} 
 */
::Chemistry::QC::GaussianBasis::AngularType
MPQC::GaussianBasis_Molecular_impl::get_angular_type ()
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Molecular.get_angular_type)
  return angular_type_;
  // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Molecular.get_angular_type)
}

/**
 * Get an atomic basis set.
 * @param atomnum Atom number. 
 * @return Atomic basis set. 
 */
::Chemistry::QC::GaussianBasis::Atomic
MPQC::GaussianBasis_Molecular_impl::get_atomic (
  /* in */ int64_t atomnum ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Molecular.get_atomic)
  return atomic_array_[atomnum];
  // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Molecular.get_atomic)
}

/**
 * Get the molecule.
 * @return The molecule. 
 */
::Chemistry::Molecule
MPQC::GaussianBasis_Molecular_impl::get_molecule ()
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Molecular.get_molecule)
  return molecule_;
  // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Molecular.get_molecule)
}

/**
 * Print the molecular basis data. 
 */
void
MPQC::GaussianBasis_Molecular_impl::print_molecular ()
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Molecular.print_molecular)
  std::cout << "\nMolecular Basis Set:";
  for( int i=0; i
#include 
#include 
using namespace std;
using namespace Chemistry::QC::GaussianBasis;
using namespace Chemistry;
using namespace sc;
// DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Molecular._includes)

namespace MPQC { 

  /**
   * Symbol "MPQC.GaussianBasis_Molecular" (version 0.2)
   */
  class GaussianBasis_Molecular_impl
  // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Molecular._inherits)

  /** GaussianBasis_Molecular_impl implements a class interface for
      molecular gaussian basis set data.

      This is an implementation of a SIDL interface.
      The stub code is generated by the Babel tool.  Do not make
      modifications outside of splicer blocks, as these will be lost.
      This is a server implementation for a Babel class, the Babel
      client code is provided by the cca-chem-generic package.
   */

  // Put additional inheritance here...
  // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Molecular._inherits)
  {

  private:
    // Pointer back to IOR.
    // Use this to dispatch back through IOR vtable.
    GaussianBasis_Molecular self;

    // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Molecular._implementation)
    GaussianBasisSet *gbs_ptr_;
    Ref sc_gbs_;
    string label_;
    AngularType angular_type_;
    Chemistry_Molecule molecule_;
    MPQC::GaussianBasis_Atomic *atomic_array_;
    int natom_;
    // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Molecular._implementation)

  private:
    // private default constructor (required)
    GaussianBasis_Molecular_impl() 
    {} 

  public:
    // sidl constructor (required)
    // Note: alternate Skel constructor doesn't call addref()
    // (fixes bug #275)
    GaussianBasis_Molecular_impl( struct MPQC_GaussianBasis_Molecular__object * 
      s ) : self(s,true) { _ctor(); }

    // user defined construction
    void _ctor();

    // virtual destructor (required)
    virtual ~GaussianBasis_Molecular_impl() { _dtor(); }

    // user defined destruction
    void _dtor();

    // static class initializer
    static void _load();

  public:

    /**
     * user defined non-static method.
     */
    void
    initialize (
      /* in */ void* scbasis,
      /* in */ const ::std::string& label
    )
    throw () 
    ;

    /**
     * user defined non-static method.
     */
    void*
    sc_gbs_pointer() throw () 
    ;

    /**
     * Get the user specified name.
     * @return User specified name. 
     */
    ::std::string
    get_label() throw () 
    ;

    /**
     * Get the number of basis functions.
     * @return Number of basis functions. 
     */
    int64_t
    get_n_basis() throw () 
    ;

    /**
     * Get the number of shells.
     * @return Number of shells. 
     */
    int64_t
    get_n_shell() throw () 
    ;

    /**
     * Get the max angular momentum for any contraction in the basis set.
     * @return Max angular momentum value. 
     */
    int64_t
    get_max_angular_momentum() throw () 
    ;

    /**
     * Get the angular type.
     * @return enum AngularType {CARTESIAN,SPHERICAL,MIXED} 
     */
    ::Chemistry::QC::GaussianBasis::AngularType
    get_angular_type() throw () 
    ;

    /**
     * Get an atomic basis set.
     * @param atomnum Atom number. 
     * @return Atomic basis set. 
     */
    ::Chemistry::QC::GaussianBasis::Atomic
    get_atomic (
      /* in */ int64_t atomnum
    )
    throw () 
    ;


    /**
     * Get the molecule.
     * @return The molecule. 
     */
    ::Chemistry::Molecule
    get_molecule() throw () 
    ;

    /**
     * Print the molecular basis data. 
     */
    void
    print_molecular() throw () 
    ;
  };  // end class GaussianBasis_Molecular_impl

} // end namespace MPQC

// DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Molecular._misc)
// Put miscellaneous things here...
// DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Molecular._misc)

#endif
mpqc-2.3.1/src/lib/chemistry/cca/MPQC_GaussianBasis_Shell_Impl.cc0000644001335200001440000001610710227244537024132 0ustar  cljanssusers// 
// File:          MPQC_GaussianBasis_Shell_Impl.cc
// Symbol:        MPQC.GaussianBasis_Shell-v0.2
// Symbol Type:   class
// Babel Version: 0.10.2
// Description:   Server-side implementation for MPQC.GaussianBasis_Shell
// 
// WARNING: Automatically generated; only changes within splicers preserved
// 
// babel-version = 0.10.2
// 
#include "MPQC_GaussianBasis_Shell_Impl.hh"

// DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Shell._includes)
// Put additional includes or other arbitrary code here...
// DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Shell._includes)

// user-defined constructor.
void MPQC::GaussianBasis_Shell_impl::_ctor() {
  // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Shell._ctor)
  // add construction details here
  // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Shell._ctor)
}

// user-defined destructor.
void MPQC::GaussianBasis_Shell_impl::_dtor() {
  // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Shell._dtor)
  // add destruction details here
  // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Shell._dtor)
}

// static class initializer.
void MPQC::GaussianBasis_Shell_impl::_load() {
  // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Shell._load)
  // guaranteed to be called at most once before any other method in this class
  // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Shell._load)
}

// user-defined static methods: (none)

// user-defined non-static methods:
/**
 * Method:  initialize[]
 */
void
MPQC::GaussianBasis_Shell_impl::initialize (
  /* in */ void* scshell ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Shell.initialize)

  shell_ptr_ = static_cast(scshell);
  sc_shell_.assign_pointer( shell_ptr_ );  
  if(sc_shell_.null())
    cout << "Shell: sc::GaussianShell is null" << endl;

  max_am_ = sc_shell_->max_angular_momentum();

  // determine angular type
  int has_pure = 0;
  int has_cartesian = 0;
  for(int i=0; incontraction(); ++i) {
    if( sc_shell_->is_cartesian(i) )
      ++has_cartesian;
    else
      ++has_pure;
  }
  if(has_pure && has_cartesian)
    angular_type_ = AngularType_MIXED;
  else if(has_pure)
    angular_type_ = AngularType_SPHERICAL;
  else if(has_cartesian)
    angular_type_ = AngularType_CARTESIAN;
  
  // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Shell.initialize)
}

/**
 * Get the number of contractions in the shell. 
 * @return Number of contractions. 
 */
int64_t
MPQC::GaussianBasis_Shell_impl::get_n_contraction ()
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Shell.get_n_contraction)
  return sc_shell_->ncontraction();
  // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Shell.get_n_contraction)
}

/**
 * Get the number of primitives in the shell.
 * @return Number of primitives. 
 */
int64_t
MPQC::GaussianBasis_Shell_impl::get_n_primitive ()
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Shell.get_n_primitive)
  return sc_shell_->nprimitive();
  // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Shell.get_n_primitive)
}

/**
 * Get the coefficient for an unnormalized primitive in a contraction.
 * @param connum Contraction number.
 * @param expnum Primitive number.
 * @return The contraction coefficient. 
 */
double
MPQC::GaussianBasis_Shell_impl::get_contraction_coef (
  /* in */ int64_t connum,
  /* in */ int64_t expnum ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Shell.get_contraction_coef)
  return sc_shell_->coefficient_unnorm(connum,expnum);
  //return sc_shell_->coefficient_norm(connum,expnum);
  // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Shell.get_contraction_coef)
}

/**
 * Get the exponent for a primitive.
 * @param expnum The primitive number.
 * @return The exponent. 
 */
double
MPQC::GaussianBasis_Shell_impl::get_exponent (
  /* in */ int64_t expnum ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Shell.get_exponent)
  return sc_shell_->exponent(expnum);
  // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Shell.get_exponent)
}

/**
 * Get the angular momentum for a single contraction.
 * @param connum Contraction number.
 * @return Angular momentum value. 
 */
int64_t
MPQC::GaussianBasis_Shell_impl::get_angular_momentum (
  /* in */ int64_t connum ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Shell.get_angular_momentum)
  return sc_shell_->am(connum);
  // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Shell.get_angular_momentum)
}

/**
 * Get the max angular momentum of any contraction in the shell.
 * @return Maximum angular momentum value. 
 */
int64_t
MPQC::GaussianBasis_Shell_impl::get_max_angular_momentum ()
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Shell.get_max_angular_momentum)
  return max_am_;
  // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Shell.get_max_angular_momentum)
}

/**
 * Get the angular type for a single contraction.
 * @param connum Contraction number.
 * @return enum AngularType {CARTESIAN,SPHERICAL,MIXED} 
 */
::Chemistry::QC::GaussianBasis::AngularType
MPQC::GaussianBasis_Shell_impl::get_contraction_angular_type (
  /* in */ int64_t connum ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Shell.get_contraction_angular_type)

  AngularType angular;
  
  if(sc_shell_->is_cartesian(connum) )
    angular = AngularType_CARTESIAN;
  else 
    angular = AngularType_SPHERICAL;
  
  return angular;

  // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Shell.get_contraction_angular_type)
}

/**
 * Get the angular type for the shell.
 * @return enum AngularType {CARTESIAN,SPHERICAL,MIXED} 
 */
::Chemistry::QC::GaussianBasis::AngularType
MPQC::GaussianBasis_Shell_impl::get_angular_type ()
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Shell.get_angular_type)
  return angular_type_;
  // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Shell.get_angular_type)
}

/**
 * Print the shell data. 
 */
void
MPQC::GaussianBasis_Shell_impl::print_shell ()
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Shell.print_shell)
  std::cout << "\n    shell:";
    std::cout << "\n      type: [";
    for(int icon=0; icon ...} = {
    std::cout << "      exp";
    for(int icon=0; icon  ...
    for(int iprim=0; iprim
using namespace std;
using namespace Chemistry::QC::GaussianBasis;
using namespace sc;
// DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Shell._includes)

namespace MPQC { 

  /**
   * Symbol "MPQC.GaussianBasis_Shell" (version 0.2)
   */
  class GaussianBasis_Shell_impl
  // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Shell._inherits)

  /** GaussianBasis_Shell_impl implements a class interface for
      gaussian shell data.

      This is an implementation of a SIDL interface.
      The stub code is generated by the Babel tool.  Do not make
      modifications outside of splicer blocks, as these will be lost.
      This is a server implementation for a Babel class, the Babel
      client code is provided by the cca-chem-generic package.
   */

  // Put additional inheritance here...
  // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Shell._inherits)
  {

  private:
    // Pointer back to IOR.
    // Use this to dispatch back through IOR vtable.
    GaussianBasis_Shell self;

    // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Shell._implementation)
   
    GaussianShell *shell_ptr_;
    Ref sc_shell_;
    AngularType angular_type_;
    int max_am_;
    
    // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Shell._implementation)

  private:
    // private default constructor (required)
    GaussianBasis_Shell_impl() 
    {} 

  public:
    // sidl constructor (required)
    // Note: alternate Skel constructor doesn't call addref()
    // (fixes bug #275)
    GaussianBasis_Shell_impl( struct MPQC_GaussianBasis_Shell__object * s ) : 
      self(s,true) { _ctor(); }

    // user defined construction
    void _ctor();

    // virtual destructor (required)
    virtual ~GaussianBasis_Shell_impl() { _dtor(); }

    // user defined destruction
    void _dtor();

    // static class initializer
    static void _load();

  public:

    /**
     * user defined non-static method.
     */
    void
    initialize (
      /* in */ void* scshell
    )
    throw () 
    ;


    /**
     * Get the number of contractions in the shell. 
     * @return Number of contractions. 
     */
    int64_t
    get_n_contraction() throw () 
    ;

    /**
     * Get the number of primitives in the shell.
     * @return Number of primitives. 
     */
    int64_t
    get_n_primitive() throw () 
    ;

    /**
     * Get the coefficient for an unnormalized primitive in a contraction.
     * @param connum Contraction number.
     * @param expnum Primitive number.
     * @return The contraction coefficient. 
     */
    double
    get_contraction_coef (
      /* in */ int64_t connum,
      /* in */ int64_t expnum
    )
    throw () 
    ;


    /**
     * Get the exponent for a primitive.
     * @param expnum The primitive number.
     * @return The exponent. 
     */
    double
    get_exponent (
      /* in */ int64_t expnum
    )
    throw () 
    ;


    /**
     * Get the angular momentum for a single contraction.
     * @param connum Contraction number.
     * @return Angular momentum value. 
     */
    int64_t
    get_angular_momentum (
      /* in */ int64_t connum
    )
    throw () 
    ;


    /**
     * Get the max angular momentum of any contraction in the shell.
     * @return Maximum angular momentum value. 
     */
    int64_t
    get_max_angular_momentum() throw () 
    ;

    /**
     * Get the angular type for a single contraction.
     * @param connum Contraction number.
     * @return enum AngularType {CARTESIAN,SPHERICAL,MIXED} 
     */
    ::Chemistry::QC::GaussianBasis::AngularType
    get_contraction_angular_type (
      /* in */ int64_t connum
    )
    throw () 
    ;


    /**
     * Get the angular type for the shell.
     * @return enum AngularType {CARTESIAN,SPHERICAL,MIXED} 
     */
    ::Chemistry::QC::GaussianBasis::AngularType
    get_angular_type() throw () 
    ;

    /**
     * Print the shell data. 
     */
    void
    print_shell() throw () 
    ;
  };  // end class GaussianBasis_Shell_impl

} // end namespace MPQC

// DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Shell._misc)
// Put miscellaneous things here...
// DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Shell._misc)

#endif
mpqc-2.3.1/src/lib/chemistry/cca/MPQC_IntegralEvaluator2_Impl.cc0000644001335200001440000003374610300664674023771 0ustar  cljanssusers// 
// File:          MPQC_IntegralEvaluator2_Impl.cc
// Symbol:        MPQC.IntegralEvaluator2-v0.2
// Symbol Type:   class
// Babel Version: 0.10.2
// Description:   Server-side implementation for MPQC.IntegralEvaluator2
// 
// WARNING: Automatically generated; only changes within splicers preserved
// 
// babel-version = 0.10.2
// 
#include "MPQC_IntegralEvaluator2_Impl.hh"

// DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator2._includes)
#include 
#include 
#include 
#pragma implementation "ccaiter.h"
#include 

using namespace std;
using namespace Chemistry::QC::GaussianBasis;

Ref basis_cca_to_sc(Molecular&);

// DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator2._includes)

// user-defined constructor.
void MPQC::IntegralEvaluator2_impl::_ctor() {
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator2._ctor)
  deriv_level_ = -1;
  // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator2._ctor)
}

// user-defined destructor.
void MPQC::IntegralEvaluator2_impl::_dtor() {
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator2._dtor)
#ifndef INTV3_ORDER
  if( package_ == "intv3") {
    delete temp_buffer_;
    for( int i=0; i<=maxam_; ++i)
      delete [] reorder_[i];
    delete [] reorder_;
  }
#endif
  // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator2._dtor)
}

// static class initializer.
void MPQC::IntegralEvaluator2_impl::_load() {
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator2._load)
  // guaranteed to be called at most once before any other method in this class
  // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator2._load)
}

// user-defined static methods: (none)

// user-defined non-static methods:
/**
 * Method:  set_integral_package[]
 */
void
MPQC::IntegralEvaluator2_impl::set_integral_package (
  /* in */ const ::std::string& label ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator2.set_integral_package)
  package_ = label;
  // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator2.set_integral_package)
}

/**
 * Initialize the evaluator.
 * @param bs1 Molecular basis on center 1.
 * @param bs2 Molecular basis on center 2.
 * @param label String specifying integral type.
 * @param max_deriv Max derivative to compute. 
 */
void
MPQC::IntegralEvaluator2_impl::initialize (
  /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs1,
  /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs2,
  /* in */ const ::std::string& label,
  /* in */ int64_t max_deriv ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator2.initialize)

  evaluator_label_ = label;

  bs1_ = basis_cca_to_sc( bs1 );
  if( bs1.isSame(bs2) ) 
    bs2_.assign_pointer( bs1_.pointer() );
  else 
    bs2_ = basis_cca_to_sc( bs2 );
  max_nshell2_ = bs1_->max_ncartesian_in_shell() *
    bs2_->max_ncartesian_in_shell();
  maxam_ = max( bs1_->max_angular_momentum(), bs2_->max_angular_momentum() );
  
  std::string is_deriv("");
  if(max_deriv > 0) is_deriv = " derivative";
  std::cout << "  initializing " << package_ << " " << evaluator_label_
            << is_deriv << " integral evaluator\n";
  if ( package_ == "intv3" ) { 
    integral_ = new IntegralV3( bs1_, bs2_ );
  }
#ifdef HAVE_CINTS
  else if ( package_ == "cints" )
    integral_ = new IntegralCints( bs1_, bs2_ );
#endif
  else {
    throw InputError("bad integral package name",
                     __FILE__,__LINE__);
  }
  
  int error = 0;
  if(evaluator_label_ == "overlap") 
    switch( max_deriv ) {
    case 0:
      { eval_ = integral_->overlap(); break; }
    case 1:
      { deriv_eval_ = integral_->overlap_deriv(); break; }
    default:
      ++error;
    }

  else if(evaluator_label_ == "kinetic")
    switch( max_deriv ) {
    case 0:
      { eval_ = integral_->kinetic(); break; }
    case 1:
      { deriv_eval_ = integral_->kinetic_deriv(); break; }
    default:
      ++error;
    }
  
  else if(evaluator_label_ == "potential")
    switch( max_deriv ) {
    case 0:
      { eval_ = integral_->nuclear(); break; }
    case 1:
      { deriv_eval_ = integral_->nuclear_deriv(); break; }
    default:
      ++error;
    }
  
  else if(evaluator_label_ == "1eham")
    switch( max_deriv ) {
    case 0:
      { eval_ = integral_->hcore(); break; }
    case 1:
      { deriv_eval_ = integral_->hcore_deriv(); break; }
    default:
      ++error;
    }

  else 
    throw InputError("unrecognized integral type",
                     __FILE__,__LINE__);
  
  if( error ) {
    throw InputError("derivative level not supported",
                     __FILE__,__LINE__);
  }
  
  if( eval_.nonnull() ) { 
    int_type_ = one_body;
    sc_buffer_ = eval_->buffer();
  }
  else if( deriv_eval_.nonnull() ) { 
    int_type_ = one_body_deriv;
    sc_buffer_ = deriv_eval_->buffer();
  }
  else 
    throw ProgrammingError("bad pointer to sc integal evaluator",
                           __FILE__,__LINE__);
  if( !sc_buffer_ )
    throw ProgrammingError("buffer not assigned",
                           __FILE__,__LINE__);
  // get a non-const pointer we can write to
  buf_ = const_cast( sc_buffer_ );

  if ( package_ == "intv3" ) {
#ifndef INTV3_ORDER
    initialize_reorder_intv3();
#endif
  }


    // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator2.initialize)
}

/**
 * Get the buffer pointer
 * @return Buffer pointer 
 */
void*
MPQC::IntegralEvaluator2_impl::get_buffer ()
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator2.get_buffer)
  return const_cast( sc_buffer_ );
  // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator2.get_buffer)
}

/**
 * Allows a DerivCenters object to be passed to 
 * an evaluator, so that derivatives can be taken 
 * with respect to a specified atom (needed for
 * derivatives with non-Hellman-Feynman contributions). 
 */
void
MPQC::IntegralEvaluator2_impl::set_derivcenters (
  /* in */ ::Chemistry::QC::GaussianBasis::DerivCenters dc ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator2.set_derivcenters)
  deriv_centers_ = dc;
  // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator2.set_derivcenters)
}

/**
 * Compute a shell doublet of integrals.
 * @param shellnum1 Gaussian shell number 1.
 * @param shellnum2 Gaussian shell number 2.
 * @param deriv_level Derivative level. 
 * @param deriv_ctr Derivative center descriptor. 
 */
void
MPQC::IntegralEvaluator2_impl::compute (
  /* in */ int64_t shellnum1,
  /* in */ int64_t shellnum2,
  /* in */ int64_t deriv_level,
  /* in */ ::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator2.compute)

  if( int_type_ == one_body )
    eval_->compute_shell( shellnum1, shellnum2 );
  else if( int_type_ == one_body_deriv ) {
    sc::DerivCenters dc;

    if(deriv_ctr.has_omitted_center() && deriv_ctr.omitted_center() == 0 ) {
      dc.add_omitted(0,deriv_ctr.atom(0));
      std::cerr << "omitting center 0, atom " << deriv_ctr.omitted_atom() << std::endl;
    }
    else {
      dc.add_center(0,deriv_ctr.atom(0));
      std::cerr << "doing center 0, atom " << deriv_ctr.atom(0) << std::endl;
    }

    if(deriv_ctr.has_omitted_center() && deriv_ctr.omitted_center() == 1 ) {
      dc.add_omitted(1,deriv_ctr.atom(1));
      std::cerr << "omitting center 1, atom " << deriv_ctr.omitted_atom() << std::endl;
    }
    else {
      dc.add_center(1,deriv_ctr.atom(1));
      std::cerr << "doing center 1, atom " << deriv_ctr.atom(1) << std::endl;
    }

    deriv_eval_->compute_shell( shellnum1, shellnum2, dc );
  }
  else 
    throw ProgrammingError("bad evaluator type",
                           __FILE__,__LINE__);

  sc::GaussianShell* s1 = &( bs1_->shell(shellnum1) );
  sc::GaussianShell* s2 = &( bs2_->shell(shellnum2) );
  int nfunc = s1->nfunction() * s2->nfunction();

  if( int_type_ == one_body_deriv ) {
    std::cerr << "buffer for shell doublet:\n";
    std::cerr << "shellnum1: " << shellnum1 << std::endl;
    int nc1 = s1->ncontraction();
    for (int i=0; iam(i) << std::endl;
    std::cerr << "shellnum2: " << shellnum2 << std::endl;
    int nc2 = s2->ncontraction();
    for (int i=0; iam(i) << std::endl;
    
    std::cerr << "dx\n";
    for( int i=0; ishell(shellnum1);
  //sc::GaussianShell &s2 = bs2_->shell(shellnum2);
  //int nfunc = s1.nfunction() * s2.nfunction();
  //cout << "buffer " << shellnum1 << " " << shellnum2 << endl; 
  //for( int i=0; i
MPQC::IntegralEvaluator2_impl::compute_array (
  /* in */ int64_t shellnum1,
  /* in */ int64_t shellnum2,
  /* in */ int64_t deriv_level,
  /* in */ ::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator2.compute_array)

  compute( shellnum1, shellnum2, deriv_level, deriv_ctr );

  // create a proxy SIDL array
  int lower[1] = {0};
  int upper[1]; upper[0] = max_nshell2_-1;
  int stride[1] = {1};
  sidl_buffer_.borrow( const_cast(sc_buffer_), 1, 
                       lower, upper, stride);
  return sidl_buffer_;

  // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator2.compute_array)
}


// DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator2._misc)

void
MPQC::IntegralEvaluator2_impl::initialize_reorder_intv3() 
{

  if( int_type_ == one_body )
    temp_buffer_ = new double[max_nshell2_];
  else if( int_type_ == one_body_deriv )
    temp_buffer_ = new double[max_nshell2_*3];

  reorder_ = new int*[maxam_+1];
  reorder_[0] = new int[1];
  reorder_[0][0] = 0;

  for( int i=1; i<=maxam_; ++i) {

    sc::CartesianIter *v3iter = integral_->new_cartesian_iter(i);
    MPQC::CartesianIterCCA iter(i);
    MPQC::CartesianIterCCA *ccaiter = &iter;
    ccaiter->start();
    int ncf = ccaiter->n();
    
    reorder_[i] = new int[ncf];
    v3iter->start();
    for( int j=0; jstart();
      for( int k=0; ka() == ccaiter->a() &&
            v3iter->b() == ccaiter->b() &&
            v3iter->c() == ccaiter->c() ) {
          reorder_[i][j] = k;
          k=ncf; //break k loop
        }
        else ccaiter->next();
      }
      v3iter->next();
    }
  }

}


void
MPQC::IntegralEvaluator2_impl::reorder_intv3(int64_t shellnum1,int64_t shellnum2)
{

  sc::GaussianShell* s1 = &( bs1_->shell(shellnum1) );
  sc::GaussianShell* s2 = &( bs2_->shell(shellnum2) );
  int nc1 = s1->ncontraction();
  int nc2 = s2->ncontraction();

  int reorder_needed=0;
  for (int i=0; iam(i) == 1) reorder_needed=1;
    else if( s1->am(i) > 1 && s1->is_cartesian(i) ) reorder_needed=1;
  }
  if (!reorder_needed)
    for (int i=0; iam(i) == 1) reorder_needed=1;
      else if( s2->am(i) > 1 && s2->is_cartesian(i) ) reorder_needed=1;
    }
  if( !reorder_needed ) return;

  // copy buffer into temp space
  int nfunc = s1->nfunction() * s2->nfunction();
  if( int_type_ == one_body_deriv ) 
    for( int i=0; infunction(c2);

  int s1_is_cart, s2_is_cart, s1_nfunc, s2_nfunc; 

  for( int c1=0; c1is_cartesian(c1);
    s1_nfunc = s1->nfunction(c1);

    for( int fc1=0; fc1am(c1)][fc1] * con2_offset;
      else
        c2_base = c1_base + fc1 * con2_offset;

      local2_offset = 0;
      for( int c2=0; c20 ) local2_offset += s2->nfunction(c2-1);
        s2_is_cart = s2->is_cartesian(c2);
        s2_nfunc = s2->nfunction(c2);

        if( s2_is_cart )
          for( int fc2=0; fc2am(c2)][fc2] ]
              = temp_buffer_[index];
              ++index;
          }
        else
          for( int fc2=0; fc2
#include 
#include 
#ifdef HAVE_CINTS
  #include 
#endif
using namespace sc;
// DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator2._includes)

namespace MPQC { 

  /**
   * Symbol "MPQC.IntegralEvaluator2" (version 0.2)
   */
  class IntegralEvaluator2_impl
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator2._inherits)

  /** IntegralEvaluator2_impl implements a class interface for
      supplying 2-center molecular integrals.

      This is an implementation of a SIDL interface.
      The stub code is generated by the Babel tool.  Do not make
      modifications outside of splicer blocks, as these will be lost.
      This is a server implementation for a Babel class, the Babel
      client code is provided by the cca-chem-generic package.
   */

  // Put additional inheritance here...
  // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator2._inherits)
  {

  private:
    // Pointer back to IOR.
    // Use this to dispatch back through IOR vtable.
    IntegralEvaluator2 self;

    // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator2._implementation)
    Chemistry::Molecule molecule_;
    std::string evaluator_label_;
    Ref bs1_, bs2_;
    Ref integral_;
    Ref eval_;
    Ref deriv_eval_;
    int max_nshell2_;
    int maxam_;
    sidl::array sidl_buffer_;
    const double *sc_buffer_;
    double *temp_buffer_;
    double *buf_;
    enum { one_body, one_body_deriv};
    int int_type_;
    int deriv_level_;
    std::string package_;
    int **reorder_;
    Chemistry::QC::GaussianBasis::DerivCenters deriv_centers_;

    void reorder_intv3(int64_t, int64_t);
    void initialize_reorder_intv3();
    void reorder_doublet( sc::GaussianShell*, sc::GaussianShell*, int, int, int );
    // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator2._implementation)

  private:
    // private default constructor (required)
    IntegralEvaluator2_impl() 
    {} 

  public:
    // sidl constructor (required)
    // Note: alternate Skel constructor doesn't call addref()
    // (fixes bug #275)
    IntegralEvaluator2_impl( struct MPQC_IntegralEvaluator2__object * s ) : 
      self(s,true) { _ctor(); }

    // user defined construction
    void _ctor();

    // virtual destructor (required)
    virtual ~IntegralEvaluator2_impl() { _dtor(); }

    // user defined destruction
    void _dtor();

    // static class initializer
    static void _load();

  public:

    /**
     * user defined non-static method.
     */
    void
    set_integral_package (
      /* in */ const ::std::string& label
    )
    throw () 
    ;


    /**
     * Initialize the evaluator.
     * @param bs1 Molecular basis on center 1.
     * @param bs2 Molecular basis on center 2.
     * @param label String specifying integral type.
     * @param max_deriv Max derivative to compute. 
     */
    void
    initialize (
      /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs1,
      /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs2,
      /* in */ const ::std::string& label,
      /* in */ int64_t max_deriv
    )
    throw () 
    ;


    /**
     * Get the buffer pointer
     * @return Buffer pointer 
     */
    void*
    get_buffer() throw () 
    ;

    /**
     * Allows a DerivCenters object to be passed to 
     * an evaluator, so that derivatives can be taken 
     * with respect to a specified atom (needed for
     * derivatives with non-Hellman-Feynman contributions). 
     */
    void
    set_derivcenters (
      /* in */ ::Chemistry::QC::GaussianBasis::DerivCenters dc
    )
    throw () 
    ;


    /**
     * Compute a shell doublet of integrals.
     * @param shellnum1 Gaussian shell number 1.
     * @param shellnum2 Gaussian shell number 2.
     * @param deriv_level Derivative level. 
     * @param deriv_ctr Derivative center descriptor. 
     */
    void
    compute (
      /* in */ int64_t shellnum1,
      /* in */ int64_t shellnum2,
      /* in */ int64_t deriv_level,
      /* in */ ::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr
    )
    throw () 
    ;


    /**
     * Compute a shell doublet of integrals and return as a borrowed
     * sidl array.
     * @param shellnum1 Gaussian shell number 1.
     * @param shellnum2 Gaussian shell number 2.
     * @param deriv_level Derivative level.
     * @param deriv_ctr Derivative center descriptor.
     * @return Borrowed sidl array buffer. 
     */
    ::sidl::array
    compute_array (
      /* in */ int64_t shellnum1,
      /* in */ int64_t shellnum2,
      /* in */ int64_t deriv_level,
      /* in */ ::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr
    )
    throw () 
    ;

  };  // end class IntegralEvaluator2_impl

} // end namespace MPQC

// DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator2._misc)
// Put miscellaneous things here...
// DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator2._misc)

#endif
mpqc-2.3.1/src/lib/chemistry/cca/MPQC_IntegralEvaluator3_Impl.cc0000644001335200001440000001052410244726325023756 0ustar  cljanssusers// 
// File:          MPQC_IntegralEvaluator3_Impl.cc
// Symbol:        MPQC.IntegralEvaluator3-v0.2
// Symbol Type:   class
// Babel Version: 0.10.2
// Description:   Server-side implementation for MPQC.IntegralEvaluator3
// 
// WARNING: Automatically generated; only changes within splicers preserved
// 
// babel-version = 0.10.2
// 
#include "MPQC_IntegralEvaluator3_Impl.hh"

// DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator3._includes)
// Put additional includes or other arbitrary code here...
// DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator3._includes)

// user-defined constructor.
void MPQC::IntegralEvaluator3_impl::_ctor() {
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator3._ctor)
  // add construction details here
  // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator3._ctor)
}

// user-defined destructor.
void MPQC::IntegralEvaluator3_impl::_dtor() {
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator3._dtor)
  // add destruction details here
  // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator3._dtor)
}

// static class initializer.
void MPQC::IntegralEvaluator3_impl::_load() {
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator3._load)
  // guaranteed to be called at most once before any other method in this class
  // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator3._load)
}

// user-defined static methods: (none)

// user-defined non-static methods:
/**
 * Method:  set_integral_package[]
 */
void
MPQC::IntegralEvaluator3_impl::set_integral_package (
  /* in */ const ::std::string& label ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator3.set_integral_package)
  // insert implementation here
  // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator3.set_integral_package)
}

/**
 * Initialize the evaluator.
 * @param bs1 Molecular basis on center 1.
 * @param bs2 Molecular basis on center 2.
 * @param bs3 Molecular basis on center 3.
 * @param label String specifying integral type.
 * @param max_deriv Max derivative to compute. 
 */
void
MPQC::IntegralEvaluator3_impl::initialize (
  /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs1,
  /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs2,
  /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs3,
  /* in */ const ::std::string& label,
  /* in */ int64_t max_deriv ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator3.initialize)
  // insert implementation here
  // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator3.initialize)
}

/**
 * Get the buffer pointer
 * @return Buffer pointer 
 */
void*
MPQC::IntegralEvaluator3_impl::get_buffer ()
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator3.get_buffer)
  // insert implementation here
  // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator3.get_buffer)
}

/**
 * Compute a shell triplet of integrals.
 * @param shellnum1 Gaussian shell number 1.
 * @param shellnum2 Gaussian shell number 2.
 * @param shellnum3 Gaussian shell number 3.
 * @param deriv_level Derivative level. 
 * @param deriv_ctr Derivative center descriptor. 
 */
void
MPQC::IntegralEvaluator3_impl::compute (
  /* in */ int64_t shellnum1,
  /* in */ int64_t shellnum2,
  /* in */ int64_t shellnum3,
  /* in */ int64_t deriv_level,
  /* in */ ::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator3.compute)
  // insert implementation here
  // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator3.compute)
}

/**
 * Compute a shell triplet of integrals and return as a borrowed
 * sidl array.
 * @param shellnum1 Gaussian shell number 1.
 * @param shellnum2 Gaussian shell number 2.
 * @param shellnum3 Gaussian shell number 3.
 * @param deriv_level Derivative level.
 * @param deriv_ctr Derivative center desctiptor.
 * @return Borrowed sidl array buffer. 
 */
::sidl::array
MPQC::IntegralEvaluator3_impl::compute_array (
  /* in */ int64_t shellnum1,
  /* in */ int64_t shellnum2,
  /* in */ int64_t shellnum3,
  /* in */ int64_t deriv_level,
  /* in */ ::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator3.compute_array)
  // insert implementation here
  // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator3.compute_array)
}


// DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator3._misc)
// Put miscellaneous code here
// DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator3._misc)

mpqc-2.3.1/src/lib/chemistry/cca/MPQC_IntegralEvaluator3_Impl.hh0000644001335200001440000001232410244726325023770 0ustar  cljanssusers// 
// File:          MPQC_IntegralEvaluator3_Impl.hh
// Symbol:        MPQC.IntegralEvaluator3-v0.2
// Symbol Type:   class
// Babel Version: 0.10.2
// Description:   Server-side implementation for MPQC.IntegralEvaluator3
// 
// WARNING: Automatically generated; only changes within splicers preserved
// 
// babel-version = 0.10.2
// 

#ifndef included_MPQC_IntegralEvaluator3_Impl_hh
#define included_MPQC_IntegralEvaluator3_Impl_hh

#ifndef included_sidl_cxx_hh
#include "sidl_cxx.hh"
#endif
#ifndef included_MPQC_IntegralEvaluator3_IOR_h
#include "MPQC_IntegralEvaluator3_IOR.h"
#endif
// 
// Includes for all method dependencies.
// 
#ifndef included_Chemistry_QC_GaussianBasis_DerivCenters_hh
#include "Chemistry_QC_GaussianBasis_DerivCenters.hh"
#endif
#ifndef included_Chemistry_QC_GaussianBasis_Molecular_hh
#include "Chemistry_QC_GaussianBasis_Molecular.hh"
#endif
#ifndef included_MPQC_IntegralEvaluator3_hh
#include "MPQC_IntegralEvaluator3.hh"
#endif
#ifndef included_sidl_BaseInterface_hh
#include "sidl_BaseInterface.hh"
#endif
#ifndef included_sidl_ClassInfo_hh
#include "sidl_ClassInfo.hh"
#endif


// DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator3._includes)
// Put additional includes or other arbitrary code here...
// DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator3._includes)

namespace MPQC { 

  /**
   * Symbol "MPQC.IntegralEvaluator3" (version 0.2)
   */
  class IntegralEvaluator3_impl
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator3._inherits)

  /** IntegralEvaluator3_impl implements a class interface for
      supplying 3-center molecular integrals.

      This is an implementation of a SIDL interface.
      The stub code is generated by the Babel tool.  Do not make
      modifications outside of splicer blocks, as these will be lost.
      This is a server implementation for a Babel class, the Babel
      client code is provided by the cca-chem-generic package.
   */

  // Put additional inheritance here...
  // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator3._inherits)
  {

  private:
    // Pointer back to IOR.
    // Use this to dispatch back through IOR vtable.
    IntegralEvaluator3 self;

    // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator3._implementation)
    // Put additional implementation details here...
    // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator3._implementation)

  private:
    // private default constructor (required)
    IntegralEvaluator3_impl() 
    {} 

  public:
    // sidl constructor (required)
    // Note: alternate Skel constructor doesn't call addref()
    // (fixes bug #275)
    IntegralEvaluator3_impl( struct MPQC_IntegralEvaluator3__object * s ) : 
      self(s,true) { _ctor(); }

    // user defined construction
    void _ctor();

    // virtual destructor (required)
    virtual ~IntegralEvaluator3_impl() { _dtor(); }

    // user defined destruction
    void _dtor();

    // static class initializer
    static void _load();

  public:

    /**
     * user defined non-static method.
     */
    void
    set_integral_package (
      /* in */ const ::std::string& label
    )
    throw () 
    ;


    /**
     * Initialize the evaluator.
     * @param bs1 Molecular basis on center 1.
     * @param bs2 Molecular basis on center 2.
     * @param bs3 Molecular basis on center 3.
     * @param label String specifying integral type.
     * @param max_deriv Max derivative to compute. 
     */
    void
    initialize (
      /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs1,
      /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs2,
      /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs3,
      /* in */ const ::std::string& label,
      /* in */ int64_t max_deriv
    )
    throw () 
    ;


    /**
     * Get the buffer pointer
     * @return Buffer pointer 
     */
    void*
    get_buffer() throw () 
    ;

    /**
     * Compute a shell triplet of integrals.
     * @param shellnum1 Gaussian shell number 1.
     * @param shellnum2 Gaussian shell number 2.
     * @param shellnum3 Gaussian shell number 3.
     * @param deriv_level Derivative level. 
     * @param deriv_ctr Derivative center descriptor. 
     */
    void
    compute (
      /* in */ int64_t shellnum1,
      /* in */ int64_t shellnum2,
      /* in */ int64_t shellnum3,
      /* in */ int64_t deriv_level,
      /* in */ ::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr
    )
    throw () 
    ;


    /**
     * Compute a shell triplet of integrals and return as a borrowed
     * sidl array.
     * @param shellnum1 Gaussian shell number 1.
     * @param shellnum2 Gaussian shell number 2.
     * @param shellnum3 Gaussian shell number 3.
     * @param deriv_level Derivative level.
     * @param deriv_ctr Derivative center desctiptor.
     * @return Borrowed sidl array buffer. 
     */
    ::sidl::array
    compute_array (
      /* in */ int64_t shellnum1,
      /* in */ int64_t shellnum2,
      /* in */ int64_t shellnum3,
      /* in */ int64_t deriv_level,
      /* in */ ::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr
    )
    throw () 
    ;

  };  // end class IntegralEvaluator3_impl

} // end namespace MPQC

// DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator3._misc)
// Put miscellaneous things here...
// DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator3._misc)

#endif
mpqc-2.3.1/src/lib/chemistry/cca/MPQC_IntegralEvaluator4_Impl.cc0000644001335200001440000003500710300664674023763 0ustar  cljanssusers// 
// File:          MPQC_IntegralEvaluator4_Impl.cc
// Symbol:        MPQC.IntegralEvaluator4-v0.2
// Symbol Type:   class
// Babel Version: 0.10.2
// Description:   Server-side implementation for MPQC.IntegralEvaluator4
// 
// WARNING: Automatically generated; only changes within splicers preserved
// 
// babel-version = 0.10.2
// 
#include "MPQC_IntegralEvaluator4_Impl.hh"

// DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator4._includes)
#include 
#include 
#include 
#include 

using namespace std;
using namespace Chemistry::QC::GaussianBasis;

Ref basis_cca_to_sc(Molecular&);
// DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator4._includes)

// user-defined constructor.
void MPQC::IntegralEvaluator4_impl::_ctor() {
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator4._ctor)
  // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator4._ctor)
}

// user-defined destructor.
void MPQC::IntegralEvaluator4_impl::_dtor() {
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator4._dtor)
#ifndef INTV3_ORDER
  if( package_ == "intv3") delete [] temp_buffer_;
#endif
  // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator4._dtor)
}

// static class initializer.
void MPQC::IntegralEvaluator4_impl::_load() {
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator4._load)
  // guaranteed to be called at most once before any other method in this class
  // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator4._load)
}

// user-defined static methods: (none)

// user-defined non-static methods:
/**
 * Method:  set_integral_package[]
 */
void
MPQC::IntegralEvaluator4_impl::set_integral_package (
  /* in */ const ::std::string& label ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator4.set_integral_package)
  package_ = label;
  // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator4.set_integral_package)
}

/**
 * Initialize the evaluator.
 * @param bs1 Molecular basis on center 1.
 * @param bs2 Molecular basis on center 2.
 * @param bs3 Molecular basis on center 3.
 * @param bs4 Molecular basis on center 4.
 * @param label String specifying integral type.
 * @param max_deriv Max derivative to compute. 
 */
void
MPQC::IntegralEvaluator4_impl::initialize (
  /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs1,
  /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs2,
  /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs3,
  /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs4,
  /* in */ const ::std::string& label,
  /* in */ int64_t max_deriv ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator4.initialize)
  
  bufn_ = 0;

  evaluator_label_ = label;
  int deriv_level = max_deriv;

  bs1_ = basis_cca_to_sc( bs1 );
  bs2_ = basis_cca_to_sc( bs2 );
  bs3_ = basis_cca_to_sc( bs3 );
  bs4_ = basis_cca_to_sc( bs4 );

  max_nshell4_ = bs1_->max_ncartesian_in_shell();
  max_nshell4_ *= bs2_->max_ncartesian_in_shell();
  max_nshell4_ *= bs3_->max_ncartesian_in_shell();
  max_nshell4_ *= bs4_->max_ncartesian_in_shell();

  std::string is_deriv("");
  if(max_deriv > 0) is_deriv = " derivative";
  std::cout << "  initializing " << package_ << " " << evaluator_label_
            << is_deriv << " integral evaluator\n";
  if ( package_ == "intv3" )
    integral_ = new IntegralV3( bs1_ );
#ifdef HAVE_CINTS
  else if ( package_ == "cints" )
    integral_ = new IntegralCints( bs1_ );
#endif
  else
    throw InputError("bad integral package name",
                     __FILE__,__LINE__);

  // a proper solution is required here
  integral_->set_storage(200000000);

  int error = 0;
  if(evaluator_label_ == "eri2")
    switch( deriv_level ) {
    case 0:
      { eval_ = integral_->electron_repulsion(); break; }
    case 1:
      { deriv_eval_ = integral_->electron_repulsion_deriv(); 
        break; 
      }
    default:
      ++error;
    }

  else if(evaluator_label_ == "grt")
    switch( deriv_level ) {
    case 0:
        { eval_ = integral_->grt(); break; }
    default:
      ++error;
    }

  else
    throw InputError("unsupported integral type",
                     __FILE__,__LINE__);

  if( error )
    throw InputError("derivative level not supported",
                     __FILE__,__LINE__);

  if( eval_.nonnull() ) {
    int_type_ = two_body;
    sc_buffer_ = eval_->buffer();
  }
  else if( deriv_eval_.nonnull() ) {
    int_type_ = two_body_deriv;
    sc_buffer_ = deriv_eval_->buffer();
  }
  else
    throw ProgrammingError("bad integral evaluator pointer",
                           __FILE__,__LINE__);
  if( !sc_buffer_ ) 
    throw ProgrammingError("buffer not assigned",
                           __FILE__,__LINE__);
  // get a non-const pointer we can write to
  buf_ = const_cast( sc_buffer_ );

  if ( package_ == "intv3" ) {
#ifdef INTV3_ORDER
    std::cout << "  using intv3 ordering" << std::endl;
#else
    initialize_reorder_intv3();
#endif
  }

  // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator4.initialize)
}

/**
 * Get the buffer pointer.
 * @return Buffer pointer. 
 */
void*
MPQC::IntegralEvaluator4_impl::get_buffer ()
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator4.get_buffer)
  return const_cast( sc_buffer_ );
  // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator4.get_buffer)
}

/**
 * Compute a shell quartet of integrals.
 * @param shellnum1 Gaussian shell number 1.
 * @param shellnum2 Gaussian shell number 2.
 * @param shellnum3 Gaussian shell number 3.
 * @param shellnum4 Gaussian shell number 4.
 * @param deriv_level Derivative level.
 * @param deriv_ctr Derivative center descriptor. 
 */
void
MPQC::IntegralEvaluator4_impl::compute (
  /* in */ int64_t shellnum1,
  /* in */ int64_t shellnum2,
  /* in */ int64_t shellnum3,
  /* in */ int64_t shellnum4,
  /* in */ int64_t deriv_level,
  /* in */ ::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator4.compute)
  
  if( int_type_ == two_body ) {
    eval_->compute_shell( shellnum1, shellnum2,
			  shellnum3, shellnum4);
  }

  else if( int_type_ == two_body_deriv ) {
    sc::DerivCenters dc;

    if(deriv_ctr.has_omitted_center() && deriv_ctr.omitted_center() == 0 )
      dc.add_omitted(0,deriv_ctr.atom(0));
    else
      dc.add_center(0,deriv_ctr.atom(0));

    if(deriv_ctr.has_omitted_center() && deriv_ctr.omitted_center() == 1 )
      dc.add_omitted(1,deriv_ctr.atom(1));
    else
      dc.add_center(1,deriv_ctr.atom(1));

    if(deriv_ctr.has_omitted_center() && deriv_ctr.omitted_center() == 2 )
      dc.add_omitted(2,deriv_ctr.atom(2));
    else
      dc.add_center(2,deriv_ctr.atom(2));

    if(deriv_ctr.has_omitted_center() && deriv_ctr.omitted_center() == 3 )
      dc.add_omitted(3,deriv_ctr.atom(3));
    else
      dc.add_center(3,deriv_ctr.atom(3));

    deriv_eval_->compute_shell( shellnum1, shellnum2, 
                                shellnum3, shellnum4, dc );
  }
  else
    throw ProgrammingError("bad evaluator type",
                           __FILE__,__LINE__);

#ifndef INTV3_ORDER
  if( package_ == "intv3" )
    reorder_intv3( shellnum1, shellnum2, shellnum3, shellnum4 );
#endif

  // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator4.compute)
}

/**
 * Compute a shell quartet of integrals and return as a borrowed
 * sidl array.
 * @param shellnum1 Gaussian shell number 1.
 * @param shellnum2 Gaussian shell number 2.
 * @param shellnum3 Guassian shell number 3.
 * @param shellnum4 Gaussian shell number 4.
 * @param deriv_level Derivative level.
 * @param deriv_ctr Derivative center descriptor.
 * @return Borrowed sidl array buffer. 
 */
::sidl::array
MPQC::IntegralEvaluator4_impl::compute_array (
  /* in */ int64_t shellnum1,
  /* in */ int64_t shellnum2,
  /* in */ int64_t shellnum3,
  /* in */ int64_t shellnum4,
  /* in */ int64_t deriv_level,
  /* in */ ::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator4.compute_array)

  compute( shellnum1, shellnum2, shellnum3, shellnum4, deriv_level, deriv_ctr );

  // this creates a proxy SIDL array
  int lower[1] = {0};
  int upper[1]; upper[0] = max_nshell4_-1;
  int stride[1] = {1};
  sidl_buffer_.borrow( const_cast(sc_buffer_), 
                       1, lower, upper, stride);

  return sidl_buffer_;

  // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator4.compute_array)
}


// DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator4._misc)

void
MPQC::IntegralEvaluator4_impl::initialize_reorder_intv3()
{
  if( int_type_ == two_body )
    temp_buffer_ = new double[max_nshell4_];
  else if( int_type_ == two_body_deriv )
    temp_buffer_ = new double[max_nshell4_*3];

  int max12 = max( bs1_->max_angular_momentum(), bs2_->max_angular_momentum() );
  int max34 = max( bs3_->max_angular_momentum(), bs4_->max_angular_momentum() );
  int maxam = max( max12, max34 );

  reorder_ = new int*[maxam+1];
  reorder_[0] = new int[1];
  reorder_[0][0] = 0;
  if(maxam==0) return;

  for( int i=1; i<=maxam; ++i) {

    sc::CartesianIter *v3iter = integral_->new_cartesian_iter(i);
    MPQC::CartesianIterCCA iter(i);
    MPQC::CartesianIterCCA *ccaiter = &iter;
    ccaiter->start();
    int ncf = ccaiter->n();

    reorder_[i] = new int[ncf];
    v3iter->start();
    for( int j=0; jstart();
      for( int k=0; ka() == ccaiter->a() &&
            v3iter->b() == ccaiter->b() &&
            v3iter->c() == ccaiter->c() ) {
          reorder_[i][j] = k;
          k=ncf; //break k loop
        }
        else ccaiter->next();
      }
      v3iter->next();
    }
  }

}

void
MPQC::IntegralEvaluator4_impl::reorder_intv3(int64_t shellnum1,
                                             int64_t shellnum2,
                                             int64_t shellnum3,
                                             int64_t shellnum4)
{

  sc::GaussianShell* s1 = &( bs1_->shell(shellnum1) );
  sc::GaussianShell* s2 = &( bs2_->shell(shellnum2) );
  sc::GaussianShell* s3 = &( bs3_->shell(shellnum3) );
  sc::GaussianShell* s4 = &( bs4_->shell(shellnum4) );
  int nc1 = s1->ncontraction();
  int nc2 = s2->ncontraction();
  int nc3 = s3->ncontraction();
  int nc4 = s4->ncontraction();

  int reorder_needed=0;
  for (int i=0; iam(i) == 1) reorder_needed=1;
    else if( s1->am(i) > 1 && s1->is_cartesian(i) ) reorder_needed=1;
  }
  if (!reorder_needed)
    for (int i=0; iam(i) == 1) reorder_needed=1;
      else if( s2->am(i) > 1 && s2->is_cartesian(i) ) reorder_needed=1;
    }
  if (!reorder_needed)
    for (int i=0; iam(i) == 1) reorder_needed=1;
      else if( s3->am(i) > 1 && s3->is_cartesian(i) ) reorder_needed=1;
    }
  if (!reorder_needed)
    for (int i=0; iam(i) == 1) reorder_needed=1;
      else if( s4->am(i) > 1 && s4->is_cartesian(i) ) reorder_needed=1;
    }
  if( !reorder_needed ) return;

  // copy buffer into temp space
  int nfunc = s1->nfunction() * s2->nfunction() * 
                s3->nfunction() * s4->nfunction();
  if( int_type_ == two_body_deriv )
    for( int i=0; infunction(c4);

  temp = 0;
  con3_offset = con4_offset;
  for( int c3=0; c3nfunction(c3);
  con3_offset *= temp;

  temp = 0;
  con2_offset = con3_offset;
  for( int c2=0; c2nfunction(c2);
  con2_offset *= temp;

  int s1_is_cart, s2_is_cart, s3_is_cart, s4_is_cart,
      s1_nfunc, s2_nfunc, s3_nfunc, s4_nfunc;

  for( int c1=0; c1is_cartesian(c1);
    s1_nfunc = s1->nfunction(c1);

    for( int fc1=0; fc1am(c1)][fc1] * con2_offset;
      else
        c2_base = c1_base + fc1 * con2_offset;

      local2_offset = 0;
      for( int c2=0; c20 ) local2_offset += s2->nfunction(c2-1);
        s2_is_cart = s2->is_cartesian(c2);
        s2_nfunc = s2->nfunction(c2);

        for( int fc2=0; fc2am(c2)][fc2]) 
                        * con3_offset;
          else
            c3_base = c2_base + (local2_offset + fc2) * con3_offset;

          local3_offset = 0;
          for( int c3=0; c30 ) local3_offset += s3->nfunction(c3-1);
            s3_is_cart = s3->is_cartesian(c3);
            s3_nfunc = s3->nfunction(c3);

            for( int fc3=0; fc3am(c3)][fc3])
                            * con4_offset;
              else
                c4_base = c3_base + (local3_offset + fc3) * con4_offset;

              local4_offset = 0;
              for( int c4=0; c40 ) local4_offset += s4->nfunction(c4-1);
                s4_is_cart = s4->is_cartesian(c4);
                s4_nfunc = s4->nfunction(c4);
          
                if( s4_is_cart ) 
                  for( int fc4=0; fc4am(c4)][fc4] ]
		      = temp_buffer_[index];
                    ++index;
                  }
                else 
                  for( int fc4=0; fc4
#include 
#include 
#ifdef HAVE_CINTS
  #include 
#endif
using namespace sc;
// DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator4._includes)

namespace MPQC { 

  /**
   * Symbol "MPQC.IntegralEvaluator4" (version 0.2)
   */
  class IntegralEvaluator4_impl
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator4._inherits)

  /** IntegralEvaluator4_impl implements a class interface for
      supplying 4-center molecular integrals.

      This is an implementation of a SIDL interface.
      The stub code is generated by the Babel tool.  Do not make
      modifications outside of splicer blocks, as these will be lost.
      This is a server implementation for a Babel class, the Babel
      client code is provided by the cca-chem-generic package.
   */

  // Put additional inheritance here...
  // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator4._inherits)
  {

  private:
    // Pointer back to IOR.
    // Use this to dispatch back through IOR vtable.
    IntegralEvaluator4 self;

    // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator4._implementation)
    Chemistry::Molecule molecule_;
    std::string evaluator_label_;
    Ref bs1_;
    Ref bs2_;
    Ref bs3_;
    Ref bs4_;
    Ref integral_;
    Ref eval_;
    Ref deriv_eval_;
    int max_nshell4_;
    sidl::array sidl_buffer_;
    const double* sc_buffer_;
    enum { two_body, two_body_deriv};
    int int_type_;
    int deriv_level_;
    std::string package_;

    // reorder stuff
    int bufn_;
    int **reorder_;
    double *buf_;
    double *temp_buffer_;
    int index_, con2_offset_, con3_offset_, con4_offset_, con_offset_,
        local2_offset_, local3_offset_, local4_offset_,
        c1_base_, c2_base_, c3_base_, c4_base_,
        s1_is_cart_, s2_is_cart_, s3_is_cart_, s4_is_cart_,
        s1_nfunc_, s2_nfunc_, s3_nfunc_, s4_nfunc_,
        nc1_, nc2_, nc3_, nc4_;
    sc::GaussianShell *s1_, *s2_, *s3_, *s4_;

    void reorder_intv3(int64_t,int64_t,int64_t,int64_t);
    void reorder_quartet( sc::GaussianShell*, sc::GaussianShell*,
                          sc::GaussianShell*, sc::GaussianShell*,
                          int, int, int, int, int );
    void reorder_intv3_inline(int64_t,int64_t,int64_t,int64_t);
    void initialize_reorder_intv3();
    void reorder_c4(int,int,int,int,int,int);
    // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator4._implementation)

  private:
    // private default constructor (required)
    IntegralEvaluator4_impl() 
    {} 

  public:
    // sidl constructor (required)
    // Note: alternate Skel constructor doesn't call addref()
    // (fixes bug #275)
    IntegralEvaluator4_impl( struct MPQC_IntegralEvaluator4__object * s ) : 
      self(s,true) { _ctor(); }

    // user defined construction
    void _ctor();

    // virtual destructor (required)
    virtual ~IntegralEvaluator4_impl() { _dtor(); }

    // user defined destruction
    void _dtor();

    // static class initializer
    static void _load();

  public:

    /**
     * user defined non-static method.
     */
    void
    set_integral_package (
      /* in */ const ::std::string& label
    )
    throw () 
    ;


    /**
     * Initialize the evaluator.
     * @param bs1 Molecular basis on center 1.
     * @param bs2 Molecular basis on center 2.
     * @param bs3 Molecular basis on center 3.
     * @param bs4 Molecular basis on center 4.
     * @param label String specifying integral type.
     * @param max_deriv Max derivative to compute. 
     */
    void
    initialize (
      /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs1,
      /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs2,
      /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs3,
      /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs4,
      /* in */ const ::std::string& label,
      /* in */ int64_t max_deriv
    )
    throw () 
    ;


    /**
     * Get the buffer pointer.
     * @return Buffer pointer. 
     */
    void*
    get_buffer() throw () 
    ;

    /**
     * Compute a shell quartet of integrals.
     * @param shellnum1 Gaussian shell number 1.
     * @param shellnum2 Gaussian shell number 2.
     * @param shellnum3 Gaussian shell number 3.
     * @param shellnum4 Gaussian shell number 4.
     * @param deriv_level Derivative level.
     * @param deriv_ctr Derivative center descriptor. 
     */
    void
    compute (
      /* in */ int64_t shellnum1,
      /* in */ int64_t shellnum2,
      /* in */ int64_t shellnum3,
      /* in */ int64_t shellnum4,
      /* in */ int64_t deriv_level,
      /* in */ ::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr
    )
    throw () 
    ;


    /**
     * Compute a shell quartet of integrals and return as a borrowed
     * sidl array.
     * @param shellnum1 Gaussian shell number 1.
     * @param shellnum2 Gaussian shell number 2.
     * @param shellnum3 Guassian shell number 3.
     * @param shellnum4 Gaussian shell number 4.
     * @param deriv_level Derivative level.
     * @param deriv_ctr Derivative center descriptor.
     * @return Borrowed sidl array buffer. 
     */
    ::sidl::array
    compute_array (
      /* in */ int64_t shellnum1,
      /* in */ int64_t shellnum2,
      /* in */ int64_t shellnum3,
      /* in */ int64_t shellnum4,
      /* in */ int64_t deriv_level,
      /* in */ ::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr
    )
    throw () 
    ;

  };  // end class IntegralEvaluator4_impl

} // end namespace MPQC

// DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator4._misc)
// Put miscellaneous things here...
// DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator4._misc)

#endif
mpqc-2.3.1/src/lib/chemistry/cca/MPQC_IntegralEvaluatorFactory_Impl.cc0000644001335200001440000003076310300664674025233 0ustar  cljanssusers// 
// File:          MPQC_IntegralEvaluatorFactory_Impl.cc
// Symbol:        MPQC.IntegralEvaluatorFactory-v0.2
// Symbol Type:   class
// Babel Version: 0.10.2
// Description:   Server-side implementation for MPQC.IntegralEvaluatorFactory
// 
// WARNING: Automatically generated; only changes within splicers preserved
// 
// babel-version = 0.10.2
// 
#include "MPQC_IntegralEvaluatorFactory_Impl.hh"

// DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluatorFactory._includes)
using namespace std;
using namespace sc;
using namespace Chemistry::QC;
string get_Integral_keyval(string);
#include 
#include 
#ifdef HAVE_CINTS
  #include 
#endif
#include "MPQC_IntegralEvaluator2.hh"
#include "MPQC_IntegralEvaluator3.hh"
#include "MPQC_IntegralEvaluator4.hh"
sc::Ref basis_cca_to_sc(GaussianBasis::Molecular&);
// DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluatorFactory._includes)

// user-defined constructor.
void MPQC::IntegralEvaluatorFactory_impl::_ctor() {
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluatorFactory._ctor)
  // add construction details here
  // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluatorFactory._ctor)
}

// user-defined destructor.
void MPQC::IntegralEvaluatorFactory_impl::_dtor() {
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluatorFactory._dtor)
  // add destruction details here
  // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluatorFactory._dtor)
}

// static class initializer.
void MPQC::IntegralEvaluatorFactory_impl::_load() {
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluatorFactory._load)
  // guaranteed to be called at most once before any other method in this class
  // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluatorFactory._load)
}

// user-defined static methods: (none)

// user-defined non-static methods:
/**
 * Starts up a component presence in the calling framework.
 * @param Svc the component instance's handle on the framework world.
 * Contracts concerning Svc and setServices:
 * 
 * The component interaction with the CCA framework
 * and Ports begins on the call to setServices by the framework.
 * 
 * This function is called exactly once for each instance created
 * by the framework.
 * 
 * The argument Svc will never be nil/null.
 * 
 * Those uses ports which are automatically connected by the framework
 * (so-called service-ports) may be obtained via getPort during
 * setServices.
 */
void
MPQC::IntegralEvaluatorFactory_impl::setServices (
  /* in */ ::gov::cca::Services services ) 
throw ( 
  ::gov::cca::CCAException
){
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluatorFactory.setServices)
  
  services_ = services;
  if (services_._is_nil()) return;

  try {
      services_.addProvidesPort(self, "IntegralEvaluatorFactory",
                       "Chemistry.QC.GaussianBasis.IntegralEvaluatorFactory", 0);
  }
  catch (gov::cca::CCAException e) {
    std::cout << "Error using services: "
	      << e.getNote() << std::endl;
  }

  //setup parameters
  try {

    if (services_._not_nil()) {
      gov::cca::TypeMap tm = services_.createTypeMap();
      services_.registerUsesPort("classicParam",
                                 "gov.cca.ParameterPortFactoryService",tm);
      gov::cca::Port p = services_.getPort("classicParam");
      ccaffeine::ports::PortTranslator portX = p;
      if(portX._not_nil()) {
        classic::gov::cca::Port *cp
          =static_cast(portX.getClassicPort());
        if(!cp) {
          std::cout << "Couldn't get classic port" << std::endl;
          return;
        }
        ConfigurableParameterFactory *cpf
          = dynamic_cast(cp);
        ConfigurableParameterPort *pp = setup_parameters(cpf);
        classic::gov::cca::Port *clscp
          = dynamic_cast(pp);
        if (!clscp) {
          std::cout << "Couldn't cast to classic::gov::cca::Port"
                    << std::endl;
        }
        void *vp = static_cast(clscp);
        ccaffeine::ports::PortTranslator provideX
          = ccaffeine::ports::PortTranslator::createFromClassic(vp);

        services_.addProvidesPort(provideX,
                                  "configure", "ParameterPort", tm);

        services_.releasePort("classicParam");
        services_.unregisterUsesPort("classicParam");
      }
    }
  }
  catch(std::exception& e) {
    std::cout << "Exception caught: " << e.what() << std::endl;
  }
  
  // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluatorFactory.setServices)
}

/**
 * Set the molecular basis 
 * @param molbasis The molecular basis 
 */
void
MPQC::IntegralEvaluatorFactory_impl::set_molecular (
  /* in */ ::Chemistry::QC::GaussianBasis::Molecular molbasis ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluatorFactory.set_molecular)
  // insert implementation here
  // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluatorFactory.set_molecular)
}

/**
 * Get the molecular basis
 * @return The molecular basis 
 */
::Chemistry::QC::GaussianBasis::Molecular
MPQC::IntegralEvaluatorFactory_impl::get_molecular ()
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluatorFactory.get_molecular)
  // insert implementation here
  // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluatorFactory.get_molecular)
}

/**
 * Set the molecule
 * @param The molecule 
 */
void
MPQC::IntegralEvaluatorFactory_impl::set_molecule (
  /* in */ ::Chemistry::Molecule mol ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluatorFactory.set_molecule)
  molecule_ = mol;
  // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluatorFactory.set_molecule)
}

/**
 * Get the molecule
 * @return The molecule 
 */
::Chemistry::Molecule
MPQC::IntegralEvaluatorFactory_impl::get_molecule ()
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluatorFactory.get_molecule)
  return molecule_;
  // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluatorFactory.get_molecule)
}

/**
 * Set the integral package
 * @param The integral package 
 */
void
MPQC::IntegralEvaluatorFactory_impl::set_integral_package (
  /* in */ const ::std::string& label ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluatorFactory.set_integral_package)
  package_ = label;
  // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluatorFactory.set_integral_package)
}

/**
 * Get a 2-center integral evaluator
 * @param label String specifying integral type
 * @param max_deriv Maximum derivative that will be computed
 * @param bs1 Molecular basis set on center 1
 * @param bs2 Molecular basis set on center 2
 * @return 2-center integral evaluator 
 */
::Chemistry::QC::GaussianBasis::IntegralEvaluator2
MPQC::IntegralEvaluatorFactory_impl::get_integral_evaluator2 (
  /* in */ const ::std::string& label,
  /* in */ int64_t max_deriv,
  /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs1,
  /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs2 ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluatorFactory.get_integral_evaluator2)
  MPQC::IntegralEvaluator2 eval = MPQC::IntegralEvaluator2::_create();
  if( package_.size() == 0 )
    package_ =  package_param_->getValueString();
  eval.set_integral_package( package_ );
  eval.initialize( bs1, bs2, label, max_deriv );
  return eval;
  // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluatorFactory.get_integral_evaluator2)
}

/**
 * Get a nuclear repulsion specialized  2-center integral 
 * evaluator.  Returns derivative integrals taken with 
 * respect to DerivCenters.
 * @param max_deriv Maximum derivative that will be computed
 * @param bs1 Molecular basis set on center 1
 * @param bs2 Molecular basis set on center 2
 * @return nuclear repulsion integral evaluator 
 */
::Chemistry::QC::GaussianBasis::IntegralEvaluator2
MPQC::IntegralEvaluatorFactory_impl::get_nuclear_evaluator (
  /* in */ int64_t max_deriv,
  /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs1,
  /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs2,
  /* in */ ::Chemistry::QC::GaussianBasis::DerivCenters dc ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluatorFactory.get_nuclear_evaluator)
  // Insert-Code-Here {MPQC.IntegralEvaluatorFactory.get_nuclear_evaluator} (get_nuclear_evaluator method)
  // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluatorFactory.get_nuclear_evaluator)
}

/**
 * Get a hcore specialized  2-center integral
 * evaluator.  Returns derivative integrals taken with
 * respect to DerivCenters.
 * @param max_deriv Maximum derivative that will be computed
 * @param bs1 Molecular basis set on center 1
 * @param bs2 Molecular basis set on center 2
 * @return hcore repulsion integral evaluator 
 */
::Chemistry::QC::GaussianBasis::IntegralEvaluator2
MPQC::IntegralEvaluatorFactory_impl::get_hcore_evaluator (
  /* in */ int64_t max_deriv,
  /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs1,
  /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs2,
  /* in */ ::Chemistry::QC::GaussianBasis::DerivCenters dc ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluatorFactory.get_hcore_evaluator)
  // Insert-Code-Here {MPQC.IntegralEvaluatorFactory.get_hcore_evaluator} (get_hcore_evaluator method)
  // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluatorFactory.get_hcore_evaluator)
}

/**
 * Get a 3-center integral evaluator
 * @param label String specifying integral type
 * @param max_deriv Maximum derivative that will be computed
 * @param bs1 Molecular basis set on center 1
 * @param bs2 Molecular basis set on center 2
 * @param bs3 Molecular basis set on center 3
 * @return 3-center integral evaluator 
 */
::Chemistry::QC::GaussianBasis::IntegralEvaluator3
MPQC::IntegralEvaluatorFactory_impl::get_integral_evaluator3 (
  /* in */ const ::std::string& label,
  /* in */ int64_t max_deriv,
  /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs1,
  /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs2,
  /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs3 ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluatorFactory.get_integral_evaluator3)
  MPQC::IntegralEvaluator3 eval = MPQC::IntegralEvaluator3::_create();
  if( package_.size() == 0 ) 
    package_ = package_param_->getValueString();
  eval.set_integral_package( package_ );
  eval.initialize( bs1, bs2, bs3, label, max_deriv );
  return eval;
  // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluatorFactory.get_integral_evaluator3)
}

/**
 * Get a 4-center integral evaluator
 * @param label String defining integral type
 * @param max_deriv Maximum derivative that will be computed
 * @param bs1 Molecular basis set on center 1
 * @param bs2 Molecular basis set on center 2
 * @param bs3 Molecular basis set on center 3
 * @param bs4 Molecular basis set on center 4
 * @return 4-center integral evaluator 
 */
::Chemistry::QC::GaussianBasis::IntegralEvaluator4
MPQC::IntegralEvaluatorFactory_impl::get_integral_evaluator4 (
  /* in */ const ::std::string& label,
  /* in */ int64_t max_deriv,
  /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs1,
  /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs2,
  /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs3,
  /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs4 ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluatorFactory.get_integral_evaluator4)
  MPQC::IntegralEvaluator4 eval = MPQC::IntegralEvaluator4::_create();
  if( package_.size() == 0 )
    package_ = package_param_->getValueString();
  eval.set_integral_package( package_ );
  eval.initialize( bs1, bs2, bs3, bs4, label, max_deriv );
  return eval;
  // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluatorFactory.get_integral_evaluator4)
}

/**
 * Get the contraction transform
 * @return The contraction transform 
 */
::Chemistry::QC::GaussianBasis::ContractionTransform
MPQC::IntegralEvaluatorFactory_impl::get_contraction_transform ()
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluatorFactory.get_contraction_transform)
  // insert implementation here
  // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluatorFactory.get_contraction_transform)
}


// DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluatorFactory._misc)

ConfigurableParameterPort *
MPQC::IntegralEvaluatorFactory_impl::setup_parameters(
                                              ConfigurableParameterFactory *cpf)
{
  ConfigurableParameterPort * pp = cpf->createConfigurableParameterPort();

  pp->setBatchTitle("PortTranslatorStarter Configuration");
  pp->setGroupName("Model Factory Input");

  package_param_ = new StringParameter("package", "Integral package",
                                      "package", "intv3");
  pp->addRequest(package_param_);

  return pp;
}

// DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluatorFactory._misc)

mpqc-2.3.1/src/lib/chemistry/cca/MPQC_IntegralEvaluatorFactory_Impl.hh0000644001335200001440000002440610300664674025242 0ustar  cljanssusers// 
// File:          MPQC_IntegralEvaluatorFactory_Impl.hh
// Symbol:        MPQC.IntegralEvaluatorFactory-v0.2
// Symbol Type:   class
// Babel Version: 0.10.2
// Description:   Server-side implementation for MPQC.IntegralEvaluatorFactory
// 
// WARNING: Automatically generated; only changes within splicers preserved
// 
// babel-version = 0.10.2
// 

#ifndef included_MPQC_IntegralEvaluatorFactory_Impl_hh
#define included_MPQC_IntegralEvaluatorFactory_Impl_hh

#ifndef included_sidl_cxx_hh
#include "sidl_cxx.hh"
#endif
#ifndef included_MPQC_IntegralEvaluatorFactory_IOR_h
#include "MPQC_IntegralEvaluatorFactory_IOR.h"
#endif
// 
// Includes for all method dependencies.
// 
#ifndef included_Chemistry_Molecule_hh
#include "Chemistry_Molecule.hh"
#endif
#ifndef included_Chemistry_QC_GaussianBasis_ContractionTransform_hh
#include "Chemistry_QC_GaussianBasis_ContractionTransform.hh"
#endif
#ifndef included_Chemistry_QC_GaussianBasis_DerivCenters_hh
#include "Chemistry_QC_GaussianBasis_DerivCenters.hh"
#endif
#ifndef included_Chemistry_QC_GaussianBasis_IntegralEvaluator2_hh
#include "Chemistry_QC_GaussianBasis_IntegralEvaluator2.hh"
#endif
#ifndef included_Chemistry_QC_GaussianBasis_IntegralEvaluator3_hh
#include "Chemistry_QC_GaussianBasis_IntegralEvaluator3.hh"
#endif
#ifndef included_Chemistry_QC_GaussianBasis_IntegralEvaluator4_hh
#include "Chemistry_QC_GaussianBasis_IntegralEvaluator4.hh"
#endif
#ifndef included_Chemistry_QC_GaussianBasis_Molecular_hh
#include "Chemistry_QC_GaussianBasis_Molecular.hh"
#endif
#ifndef included_MPQC_IntegralEvaluatorFactory_hh
#include "MPQC_IntegralEvaluatorFactory.hh"
#endif
#ifndef included_gov_cca_CCAException_hh
#include "gov_cca_CCAException.hh"
#endif
#ifndef included_gov_cca_Services_hh
#include "gov_cca_Services.hh"
#endif
#ifndef included_sidl_BaseInterface_hh
#include "sidl_BaseInterface.hh"
#endif
#ifndef included_sidl_ClassInfo_hh
#include "sidl_ClassInfo.hh"
#endif


// DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluatorFactory._includes)
#include 
#include "cca.h"
#include "dc/babel/babel-cca/server/ccaffeine_TypeMap.hh"
#include "dc/babel/babel-cca/server/ccaffeine_ports_PortTranslator.hh"
#include "util/IO.h"
#include "jc++/jc++.h"
#include "jc++/util/jc++util.h"
#include "parameters/parametersStar.h"
#include "port/portInterfaces.h"
#include "port/supportInterfaces.h"
// DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluatorFactory._includes)

namespace MPQC { 

  /**
   * Symbol "MPQC.IntegralEvaluatorFactory" (version 0.2)
   */
  class IntegralEvaluatorFactory_impl
  // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluatorFactory._inherits)

  /** IntegralEvaluatorFactory_impl implements a component interface for
      supplying molecular integral evaluators.

      This is an implementation of a SIDL interface.
      The stub code is generated by the Babel tool.  Do not make 
      modifications outside of splicer blocks, as these will be lost.
      This is a server implementation for a Babel class, the Babel
      client code is provided by the cca-chem-generic package.

      For use directly in a framework, the parameter port recognizes 
      the following parameters:
      


      
package
 Integral package, either cints or 
      intv3.  The default is intv3.

      


      These parameters must be set by the client class (IntegralCCA
      within SC) for embedded use.

   */

  // Put additional inheritance here...
  // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluatorFactory._inherits)
  {

  private:
    // Pointer back to IOR.
    // Use this to dispatch back through IOR vtable.
    IntegralEvaluatorFactory self;

    // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluatorFactory._implementation)
    gov::cca::Services services_;
    Chemistry::Molecule molecule_;
    StringParameter *package_param_;
    ConfigurableParameterPort* setup_parameters(
      ConfigurableParameterFactory *cpf);
    std::string package_;
    // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluatorFactory._implementation)

  private:
    // private default constructor (required)
    IntegralEvaluatorFactory_impl() 
    {} 

  public:
    // sidl constructor (required)
    // Note: alternate Skel constructor doesn't call addref()
    // (fixes bug #275)
    IntegralEvaluatorFactory_impl( struct MPQC_IntegralEvaluatorFactory__object 
      * s ) : self(s,true) { _ctor(); }

    // user defined construction
    void _ctor();

    // virtual destructor (required)
    virtual ~IntegralEvaluatorFactory_impl() { _dtor(); }

    // user defined destruction
    void _dtor();

    // static class initializer
    static void _load();

  public:


    /**
     * Starts up a component presence in the calling framework.
     * @param Svc the component instance's handle on the framework world.
     * Contracts concerning Svc and setServices:
     * 
     * The component interaction with the CCA framework
     * and Ports begins on the call to setServices by the framework.
     * 
     * This function is called exactly once for each instance created
     * by the framework.
     * 
     * The argument Svc will never be nil/null.
     * 
     * Those uses ports which are automatically connected by the framework
     * (so-called service-ports) may be obtained via getPort during
     * setServices.
     */
    void
    setServices (
      /* in */ ::gov::cca::Services services
    )
    throw ( 
      ::gov::cca::CCAException
    );


    /**
     * Set the molecular basis 
     * @param molbasis The molecular basis 
     */
    void
    set_molecular (
      /* in */ ::Chemistry::QC::GaussianBasis::Molecular molbasis
    )
    throw () 
    ;


    /**
     * Get the molecular basis
     * @return The molecular basis 
     */
    ::Chemistry::QC::GaussianBasis::Molecular
    get_molecular() throw () 
    ;

    /**
     * Set the molecule
     * @param The molecule 
     */
    void
    set_molecule (
      /* in */ ::Chemistry::Molecule mol
    )
    throw () 
    ;


    /**
     * Get the molecule
     * @return The molecule 
     */
    ::Chemistry::Molecule
    get_molecule() throw () 
    ;

    /**
     * Set the integral package
     * @param The integral package 
     */
    void
    set_integral_package (
      /* in */ const ::std::string& label
    )
    throw () 
    ;


    /**
     * Get a 2-center integral evaluator
     * @param label String specifying integral type
     * @param max_deriv Maximum derivative that will be computed
     * @param bs1 Molecular basis set on center 1
     * @param bs2 Molecular basis set on center 2
     * @return 2-center integral evaluator 
     */
    ::Chemistry::QC::GaussianBasis::IntegralEvaluator2
    get_integral_evaluator2 (
      /* in */ const ::std::string& label,
      /* in */ int64_t max_deriv,
      /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs1,
      /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs2
    )
    throw () 
    ;


    /**
     * Get a nuclear repulsion specialized  2-center integral 
     * evaluator.  Returns derivative integrals taken with 
     * respect to DerivCenters.
     * @param max_deriv Maximum derivative that will be computed
     * @param bs1 Molecular basis set on center 1
     * @param bs2 Molecular basis set on center 2
     * @return nuclear repulsion integral evaluator 
     */
    ::Chemistry::QC::GaussianBasis::IntegralEvaluator2
    get_nuclear_evaluator (
      /* in */ int64_t max_deriv,
      /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs1,
      /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs2,
      /* in */ ::Chemistry::QC::GaussianBasis::DerivCenters dc
    )
    throw () 
    ;


    /**
     * Get a hcore specialized  2-center integral
     * evaluator.  Returns derivative integrals taken with
     * respect to DerivCenters.
     * @param max_deriv Maximum derivative that will be computed
     * @param bs1 Molecular basis set on center 1
     * @param bs2 Molecular basis set on center 2
     * @return hcore repulsion integral evaluator 
     */
    ::Chemistry::QC::GaussianBasis::IntegralEvaluator2
    get_hcore_evaluator (
      /* in */ int64_t max_deriv,
      /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs1,
      /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs2,
      /* in */ ::Chemistry::QC::GaussianBasis::DerivCenters dc
    )
    throw () 
    ;


    /**
     * Get a 3-center integral evaluator
     * @param label String specifying integral type
     * @param max_deriv Maximum derivative that will be computed
     * @param bs1 Molecular basis set on center 1
     * @param bs2 Molecular basis set on center 2
     * @param bs3 Molecular basis set on center 3
     * @return 3-center integral evaluator 
     */
    ::Chemistry::QC::GaussianBasis::IntegralEvaluator3
    get_integral_evaluator3 (
      /* in */ const ::std::string& label,
      /* in */ int64_t max_deriv,
      /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs1,
      /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs2,
      /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs3
    )
    throw () 
    ;


    /**
     * Get a 4-center integral evaluator
     * @param label String defining integral type
     * @param max_deriv Maximum derivative that will be computed
     * @param bs1 Molecular basis set on center 1
     * @param bs2 Molecular basis set on center 2
     * @param bs3 Molecular basis set on center 3
     * @param bs4 Molecular basis set on center 4
     * @return 4-center integral evaluator 
     */
    ::Chemistry::QC::GaussianBasis::IntegralEvaluator4
    get_integral_evaluator4 (
      /* in */ const ::std::string& label,
      /* in */ int64_t max_deriv,
      /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs1,
      /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs2,
      /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs3,
      /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs4
    )
    throw () 
    ;


    /**
     * Get the contraction transform
     * @return The contraction transform 
     */
    ::Chemistry::QC::GaussianBasis::ContractionTransform
    get_contraction_transform() throw () 
    ;
  };  // end class IntegralEvaluatorFactory_impl

} // end namespace MPQC

// DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluatorFactory._misc)
// Put miscellaneous things here...
// DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluatorFactory._misc)

#endif
mpqc-2.3.1/src/lib/chemistry/cca/MPQC_Physics_Units_Impl.cc0000644001335200001440000000567310227244540023053 0ustar  cljanssusers// 
// File:          MPQC_Physics_Units_Impl.cc
// Symbol:        MPQC.Physics_Units-v0.2
// Symbol Type:   class
// Babel Version: 0.10.2
// Description:   Server-side implementation for MPQC.Physics_Units
// 
// WARNING: Automatically generated; only changes within splicers preserved
// 
// babel-version = 0.10.2
// 
#include "MPQC_Physics_Units_Impl.hh"

// DO-NOT-DELETE splicer.begin(MPQC.Physics_Units._includes)
// Put additional includes or other arbitrary code here...
// DO-NOT-DELETE splicer.end(MPQC.Physics_Units._includes)

// user-defined constructor.
void MPQC::Physics_Units_impl::_ctor() {
  // DO-NOT-DELETE splicer.begin(MPQC.Physics_Units._ctor)
  // add construction details here
  // DO-NOT-DELETE splicer.end(MPQC.Physics_Units._ctor)
}

// user-defined destructor.
void MPQC::Physics_Units_impl::_dtor() {
  // DO-NOT-DELETE splicer.begin(MPQC.Physics_Units._dtor)
  // add destruction details here
  // DO-NOT-DELETE splicer.end(MPQC.Physics_Units._dtor)
}

// static class initializer.
void MPQC::Physics_Units_impl::_load() {
  // DO-NOT-DELETE splicer.begin(MPQC.Physics_Units._load)
  // guaranteed to be called at most once before any other method in this class
  // DO-NOT-DELETE splicer.end(MPQC.Physics_Units._load)
}

// user-defined static methods: (none)

// user-defined non-static methods:
/**
 * Initializes the units as a human readable string
 * options are "angstroms" or "bohr" 
 */
void
MPQC::Physics_Units_impl::initialize (
  /* in */ const ::std::string& unitname ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.Physics_Units.initialize)
  // insert implementation here
  // DO-NOT-DELETE splicer.end(MPQC.Physics_Units.initialize)
}

/**
 * Returns the units as a human readable string. 
 */
::std::string
MPQC::Physics_Units_impl::get_unit_name ()
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.Physics_Units.get_unit_name)
  return units->string_rep();
  // DO-NOT-DELETE splicer.end(MPQC.Physics_Units.get_unit_name)
}

/**
 * Converts from self's units to the given unit name. 
 */
double
MPQC::Physics_Units_impl::convert_to (
  /* in */ const ::std::string& unitname ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.Physics_Units.convert_to)
  if (units.null()) return 0;
  sc::Ref u = new sc::Units(unitname.c_str());
  return units->to(u);
  // DO-NOT-DELETE splicer.end(MPQC.Physics_Units.convert_to)
}

/**
 * Converts to self's units from the given unit name. 
 */
double
MPQC::Physics_Units_impl::convert_from (
  /* in */ const ::std::string& unitname ) 
throw () 
{
  // DO-NOT-DELETE splicer.begin(MPQC.Physics_Units.convert_from)
  if (units.null()) return 0;
  sc::Ref u = new sc::Units(unitname.c_str());
  return units->from(u);
  // DO-NOT-DELETE splicer.end(MPQC.Physics_Units.convert_from)
}


// DO-NOT-DELETE splicer.begin(MPQC.Physics_Units._misc)
void
MPQC::Physics_Units_impl::set_units(const sc::Ref &u)
{
  units = u;
}
// DO-NOT-DELETE splicer.end(MPQC.Physics_Units._misc)

mpqc-2.3.1/src/lib/chemistry/cca/MPQC_Physics_Units_Impl.hh0000644001335200001440000000665010231556255023065 0ustar  cljanssusers// 
// File:          MPQC_Physics_Units_Impl.hh
// Symbol:        MPQC.Physics_Units-v0.2
// Symbol Type:   class
// Babel Version: 0.10.2
// Description:   Server-side implementation for MPQC.Physics_Units
// 
// WARNING: Automatically generated; only changes within splicers preserved
// 
// babel-version = 0.10.2
// 

#ifndef included_MPQC_Physics_Units_Impl_hh
#define included_MPQC_Physics_Units_Impl_hh

#ifndef included_sidl_cxx_hh
#include "sidl_cxx.hh"
#endif
#ifndef included_MPQC_Physics_Units_IOR_h
#include "MPQC_Physics_Units_IOR.h"
#endif
// 
// Includes for all method dependencies.
// 
#ifndef included_MPQC_Physics_Units_hh
#include "MPQC_Physics_Units.hh"
#endif
#ifndef included_sidl_BaseInterface_hh
#include "sidl_BaseInterface.hh"
#endif
#ifndef included_sidl_ClassInfo_hh
#include "sidl_ClassInfo.hh"
#endif


// DO-NOT-DELETE splicer.begin(MPQC.Physics_Units._includes)
#include 
// DO-NOT-DELETE splicer.end(MPQC.Physics_Units._includes)

namespace MPQC { 

  /**
   * Symbol "MPQC.Physics_Units" (version 0.2)
   */
  class Physics_Units_impl
  // DO-NOT-DELETE splicer.begin(MPQC.Physics_Units._inherits)

  /** Physics_Units_impl implements a class interface for units.

      This is an implementation of a SIDL interface.
      The stub code is generated by the Babel tool.  Do not make
      modifications outside of splicer blocks, as these will be lost.
      This is a server implementation for a Babel class, the Babel
      client code is provided by the cca-chem-generic package.
   */

  // Put additional inheritance here...
  // DO-NOT-DELETE splicer.end(MPQC.Physics_Units._inherits)
  {

  private:
    // Pointer back to IOR.
    // Use this to dispatch back through IOR vtable.
    Physics_Units self;

    // DO-NOT-DELETE splicer.begin(MPQC.Physics_Units._implementation)
      sc::Ref units;
    public:
      void set_units(const sc::Ref &);
    // DO-NOT-DELETE splicer.end(MPQC.Physics_Units._implementation)

  private:
    // private default constructor (required)
    Physics_Units_impl() 
    {} 

  public:
    // sidl constructor (required)
    // Note: alternate Skel constructor doesn't call addref()
    // (fixes bug #275)
    Physics_Units_impl( struct MPQC_Physics_Units__object * s ) : self(s,
      true) { _ctor(); }

    // user defined construction
    void _ctor();

    // virtual destructor (required)
    virtual ~Physics_Units_impl() { _dtor(); }

    // user defined destruction
    void _dtor();

    // static class initializer
    static void _load();

  public:


    /**
     * Initializes the units as a human readable string
     * options are "angstroms" or "bohr" 
     */
    void
    initialize (
      /* in */ const ::std::string& unitname
    )
    throw () 
    ;


    /**
     * Returns the units as a human readable string. 
     */
    ::std::string
    get_unit_name() throw () 
    ;

    /**
     * Converts from self's units to the given unit name. 
     */
    double
    convert_to (
      /* in */ const ::std::string& unitname
    )
    throw () 
    ;


    /**
     * Converts to self's units from the given unit name. 
     */
    double
    convert_from (
      /* in */ const ::std::string& unitname
    )
    throw () 
    ;

  };  // end class Physics_Units_impl

} // end namespace MPQC

// DO-NOT-DELETE splicer.begin(MPQC.Physics_Units._misc)
// Put miscellaneous things here...
// DO-NOT-DELETE splicer.end(MPQC.Physics_Units._misc)

#endif
mpqc-2.3.1/src/lib/chemistry/cca/MPQC_SimpleDriver_Impl.cc0000644001335200001440000001665510272207471022660 0ustar  cljanssusers// 
// File:          MPQC_SimpleDriver_Impl.cc
// Symbol:        MPQC.SimpleDriver-v0.2
// Symbol Type:   class
// Babel Version: 0.10.2
// Description:   Server-side implementation for MPQC.SimpleDriver
// 
// WARNING: Automatically generated; only changes within splicers preserved
// 
// babel-version = 0.10.2
// 
#include "MPQC_SimpleDriver_Impl.hh"

// DO-NOT-DELETE splicer.begin(MPQC.SimpleDriver._includes)
#include 
#include 
#include 
#include 
#include 

using namespace std;
// DO-NOT-DELETE splicer.end(MPQC.SimpleDriver._includes)

// user-defined constructor.
void MPQC::SimpleDriver_impl::_ctor() {
  // DO-NOT-DELETE splicer.begin(MPQC.SimpleDriver._ctor)
  // Insert-Code-Here {MPQC.SimpleDriver._ctor} (constructor)
  // DO-NOT-DELETE splicer.end(MPQC.SimpleDriver._ctor)
}

// user-defined destructor.
void MPQC::SimpleDriver_impl::_dtor() {
  // DO-NOT-DELETE splicer.begin(MPQC.SimpleDriver._dtor)
  // Insert-Code-Here {MPQC.SimpleDriver._dtor} (destructor)
  // DO-NOT-DELETE splicer.end(MPQC.SimpleDriver._dtor)
}

// static class initializer.
void MPQC::SimpleDriver_impl::_load() {
  // DO-NOT-DELETE splicer.begin(MPQC.SimpleDriver._load)
  // Insert-Code-Here {MPQC.SimpleDriver._load} (class initialization)
  // DO-NOT-DELETE splicer.end(MPQC.SimpleDriver._load)
}

// user-defined static methods: (none)

// user-defined non-static methods:
/**
 * Starts up a component presence in the calling framework.
 * @param Svc the component instance's handle on the framework world.
 * Contracts concerning Svc and setServices:
 * 
 * The component interaction with the CCA framework
 * and Ports begins on the call to setServices by the framework.
 * 
 * This function is called exactly once for each instance created
 * by the framework.
 * 
 * The argument Svc will never be nil/null.
 * 
 * Those uses ports which are automatically connected by the framework
 * (so-called service-ports) may be obtained via getPort during
 * setServices.
 */
void
MPQC::SimpleDriver_impl::setServices (
  /* in */ ::gov::cca::Services services ) 
throw ( 
  ::gov::cca::CCAException
){
  // DO-NOT-DELETE splicer.begin(MPQC.SimpleDriver.setServices)

  services_ = services;
  if (services_._is_nil()) return;

  try {
      services_.addProvidesPort(self, "go","gov.cca.ports.GoPort",
                                0);
      services_.registerUsesPort("ModelFactory", "Chemistry.QC.ModelFactory",
                                 0);
      }
  catch (gov::cca::CCAException e) {
      std::cout << "Error using services: "
                << e.getNote() << std::endl;
  }

  // setup parameters
  try {

    if (services_._not_nil()) {
      gov::cca::TypeMap tm = services_.createTypeMap();
      services_.registerUsesPort("classicParam",
                                 "gov.cca.ParameterPortFactoryService",tm);
      gov::cca::Port p = services_.getPort("classicParam");
      ccaffeine::ports::PortTranslator portX = p;
      if(portX._not_nil()) {
        classic::gov::cca::Port *cp
          =static_cast(portX.getClassicPort());
        if(!cp) {
          std::cout << "Couldn't get classic port" << std::endl;
          return;
        }

        ConfigurableParameterFactory *cpf
          = dynamic_cast(cp);
        ConfigurableParameterPort *pp = setup_parameters(cpf);
        classic::gov::cca::Port *clscp
          = dynamic_cast(pp);
        if (!clscp) {
          std::cout << "Couldn't cast to classic::gov::cca::Port"
                    << std::endl;
        }
        void *vp = static_cast(clscp);
        ccaffeine::ports::PortTranslator provideX
          = ccaffeine::ports::PortTranslator::createFromClassic(vp);

        services_.addProvidesPort(provideX,
                                  "configure", "ParameterPort", tm);

        services_.releasePort("classicParam");
        services_.unregisterUsesPort("classicParam");
      }
    }

  }
  catch(std::exception& e) {
    std::cout << "Exception caught: " << e.what() << std::endl;
  }

  return;

  // DO-NOT-DELETE splicer.end(MPQC.SimpleDriver.setServices)
}

/**
 * Execute some encapsulated functionality on the component. 
 * Return 0 if ok, -1 if internal error but component may be 
 * used further, and -2 if error so severe that component cannot
 * be further used safely.
 */
int32_t
MPQC::SimpleDriver_impl::go ()
throw () 

{
  // DO-NOT-DELETE splicer.begin(MPQC.SimpleDriver.go)

  std::cout << "\nSIMPLE CHEMISTRY COMPONENT DRIVER\n";
  std::cout << "----------------------------------\n";

  std::cout << "SIMPLE DRIVER: getting model factory\n";
  factory_ = services_.getPort("ModelFactory");
  if (factory_._is_nil()) {
      std::cout << "didn't get a model factory\n";
      abort();
    }

  std::cout << "SIMPLE DRIVER: getting model\n";
  model_ = factory_.get_model();
  if (model_._is_nil()) {
      std::cout << "error getting model\n";
      abort();
  }

  std::cout << "SIMPLE DRIVER: getting molecule\n";
  molecule_ = model_.get_molecule();
  if (molecule_._is_nil()) {
      std::cout << "error getting molecule\n";
      abort();
  }

  do_grad_ = grad_param_->value;

  std::cout << "SIMPLE DRIVER: Evaluating energy\n";
  int num_coord = molecule_.get_n_atom() * 3;
  sidl::array coor = molecule_.get_coor();
  double energy = model_.get_energy();

  sidl::array cartg;
  if(do_grad_){
    std::cout << "SIMPLE DRIVER: Evaluating gradient\n";
    cartg = model_.get_gradient();
  }

  // log some results, used for validation
  char *init_dir = getenv("CCACHEM_RESULTS_DIR");
  if (init_dir) {
    chdir(init_dir);
    ofstream outfile( "results.txt" );
    outfile << setprecision(9)
            << setiosflags( ios::showpoint | ios::fixed);
    if(outfile) {
      outfile << "FINAL GEOMETRY:\n";
      for(int i=0; icreateConfigurableParameterPort();

  pp->setBatchTitle("PortTranslatorStarter Configuration");
  pp->setGroupName("IntegralTest Input");

  grad_param_  = new BoolParameter("do_gradient",
                                   "Perform gradient evaluation",
                                   "do_gradient",0);
  pp->addRequest(grad_param_);

  return pp;
}

// DO-NOT-DELETE splicer.end(MPQC.SimpleDriver._misc)

mpqc-2.3.1/src/lib/chemistry/cca/MPQC_SimpleDriver_Impl.hh0000644001335200001440000001031110272207471022651 0ustar  cljanssusers// 
// File:          MPQC_SimpleDriver_Impl.hh
// Symbol:        MPQC.SimpleDriver-v0.2
// Symbol Type:   class
// Babel Version: 0.10.2
// Description:   Server-side implementation for MPQC.SimpleDriver
// 
// WARNING: Automatically generated; only changes within splicers preserved
// 
// babel-version = 0.10.2
// 

#ifndef included_MPQC_SimpleDriver_Impl_hh
#define included_MPQC_SimpleDriver_Impl_hh

#ifndef included_sidl_cxx_hh
#include "sidl_cxx.hh"
#endif
#ifndef included_MPQC_SimpleDriver_IOR_h
#include "MPQC_SimpleDriver_IOR.h"
#endif
// 
// Includes for all method dependencies.
// 
#ifndef included_MPQC_SimpleDriver_hh
#include "MPQC_SimpleDriver.hh"
#endif
#ifndef included_gov_cca_CCAException_hh
#include "gov_cca_CCAException.hh"
#endif
#ifndef included_gov_cca_Services_hh
#include "gov_cca_Services.hh"
#endif
#ifndef included_sidl_BaseInterface_hh
#include "sidl_BaseInterface.hh"
#endif
#ifndef included_sidl_ClassInfo_hh
#include "sidl_ClassInfo.hh"
#endif


// DO-NOT-DELETE splicer.begin(MPQC.SimpleDriver._includes)
#include "Chemistry_QC_ModelFactory.hh"
#include "Chemistry_QC_Model.hh"
#include "Chemistry_Molecule.hh"
#include "dc/babel/babel-cca/server/ccaffeine_TypeMap.hh"
#include "dc/babel/babel-cca/server/ccaffeine_ports_PortTranslator.hh"
#include "cca.h"
#include "util/IO.h"
#include "jc++/jc++.h"
#include "jc++/util/jc++util.h"
#include "parameters/parametersStar.h"
#include "port/portInterfaces.h"
#include "port/supportInterfaces.h"
// DO-NOT-DELETE splicer.end(MPQC.SimpleDriver._includes)

namespace MPQC { 

  /**
   * Symbol "MPQC.SimpleDriver" (version 0.2)
   */
  class SimpleDriver_impl
  // DO-NOT-DELETE splicer.begin(MPQC.SimpleDriver._inherits)
  // Insert-Code-Here {MPQC.SimpleDriver._inherits} (optional inheritance here)
  // DO-NOT-DELETE splicer.end(MPQC.SimpleDriver._inherits)
  {

  private:
    // Pointer back to IOR.
    // Use this to dispatch back through IOR vtable.
    SimpleDriver self;

    // DO-NOT-DELETE splicer.begin(MPQC.SimpleDriver._implementation)

    gov::cca::Services services_;
    Chemistry::QC::ModelFactory factory_;
    Chemistry::QC::Model model_;
    Chemistry::Molecule molecule_;
    BoolParameter *grad_param_;
    bool do_grad_;

    ConfigurableParameterPort*
    setup_parameters(ConfigurableParameterFactory *);

    // DO-NOT-DELETE splicer.end(MPQC.SimpleDriver._implementation)

  private:
    // private default constructor (required)
    SimpleDriver_impl() 
    {} 

  public:
    // sidl constructor (required)
    // Note: alternate Skel constructor doesn't call addref()
    // (fixes bug #275)
    SimpleDriver_impl( struct MPQC_SimpleDriver__object * s ) : self(s,
      true) { _ctor(); }

    // user defined construction
    void _ctor();

    // virtual destructor (required)
    virtual ~SimpleDriver_impl() { _dtor(); }

    // user defined destruction
    void _dtor();

    // static class initializer
    static void _load();

  public:


    /**
     * Starts up a component presence in the calling framework.
     * @param Svc the component instance's handle on the framework world.
     * Contracts concerning Svc and setServices:
     * 
     * The component interaction with the CCA framework
     * and Ports begins on the call to setServices by the framework.
     * 
     * This function is called exactly once for each instance created
     * by the framework.
     * 
     * The argument Svc will never be nil/null.
     * 
     * Those uses ports which are automatically connected by the framework
     * (so-called service-ports) may be obtained via getPort during
     * setServices.
     */
    void
    setServices (
      /* in */ ::gov::cca::Services services
    )
    throw ( 
      ::gov::cca::CCAException
    );


    /**
     * Execute some encapsulated functionality on the component. 
     * Return 0 if ok, -1 if internal error but component may be 
     * used further, and -2 if error so severe that component cannot
     * be further used safely.
     */
    int32_t
    go() throw () 
    ;
  };  // end class SimpleDriver_impl

} // end namespace MPQC

// DO-NOT-DELETE splicer.begin(MPQC.SimpleDriver._misc)
// Insert-Code-Here {MPQC.SimpleDriver._misc} (miscellaneous things)
// DO-NOT-DELETE splicer.end(MPQC.SimpleDriver._misc)

#endif
mpqc-2.3.1/src/lib/chemistry/cca/basis_cca_to_sc.cc0000644001335200001440000000712310276025033021532 0ustar  cljanssusers#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;
using namespace Chemistry;
using namespace Chemistry::QC::GaussianBasis;

Ref basis_cca_to_sc( Molecular &cca_basis ) {

  const char* am_to_symbol[] = {"s", "p", "d", "f", "g", "h", "i", "k", "l",
			       "m", "n", "o", "p", "q", "r", "s", "t", "u",
			       "v", "w", "x", "y", "z"};

  //cca_basis.print_molecular();

  Chemistry::Molecule cca_mol = cca_basis.get_molecule();

  ostringstream input;

  // form molecule keyval
  double conv = cca_mol.get_units().convert_to("bohr");
  input
    << "molecule: (\n"
    << "  symmetry = auto\n"
    << "  unit = bohr\n"
    << "  {n atoms geometry } = {\n";
  for( int i=0; i:(\n" 
	<< "  molecule = $:molecule\n"
	<< "  basis = [";
  for(int i=0; i: : [
  AtomInfo empty_info;
  for(int i=0; i ...]
      input << "  (normalized = 0\n";
      //input << "  (normalized = 1\n";
      input << "   type: [";
      for(int icon=0; icon ...} = {
      input << "   {exp";
      for(int icon=0; icon  ...
      for(int iprim=0; iprim kv = new ParsedKeyVal();
  kv->parse_string( input.str().c_str() );
  Ref dc = kv->describedclassvalue("scbasis");
  GaussianBasisSet *sc_basis = 
    dynamic_cast< GaussianBasisSet* >( dc.pointer() );

  Ref gbs;
  gbs.assign_pointer(sc_basis);
  
  //for(int i=0; inshell(); ++i)
  //  gbs->shell(i).print();

  return gbs;
}
mpqc-2.3.1/src/lib/chemistry/cca/ccaiter.h0000644001335200001440000000110010211167016017672 0ustar  cljanssusers#ifdef __GNUG__
#pragma interface
#endif

#ifndef _ccaiter_h
#define _ccaiter_h

#include 

namespace MPQC {

class CartesianIterCCA : public sc::CartesianIter {
  int *avec, *bvec, *cvec;
  public:
    CartesianIterCCA(int l) : CartesianIter(l) {}
    void start() {
      bfn_=b_=c_=0;
      a_=l_;
    }
    void next() {
      if (c_ < l_ - a_) {
        b_--;
        c_++;
      }
      else {
        a_--;
        c_ = 0;
        b_ = l_ - a_;
      }
      bfn_++;
    }
    operator int() {
      return (a_ >= 0);
    }
};

}

#endif
mpqc-2.3.1/src/lib/chemistry/cca/except.cc0000644001335200001440000000047410175555530017736 0ustar  cljanssusers#ifdef __GNUG__
#pragma implementation
#endif

#include 

#include "except.h"

errno_exception::~errno_exception() throw()
{
}

errno_exception::errno_exception(const std::string &wh)
{
  what_ = wh + ": " + strerror(errno);
}

const char *errno_exception::what() const throw ()
{
  return what_.c_str();
}
mpqc-2.3.1/src/lib/chemistry/cca/except.h0000644001335200001440000000046310175555530017576 0ustar  cljanssusers#ifdef __GNUG__
#pragma interface
#endif

#ifndef _except_h
#define _except_h

#include 

class errno_exception: public std::exception {
    std::string what_;
  public:
    ~errno_exception() throw();
    errno_exception(const std::string &wh);
    const char *what() const throw ();
};

#endif
mpqc-2.3.1/src/lib/chemistry/cca/mpqccomponents.dox0000644001335200001440000001327710270021242021706 0ustar  cljanssusers
/** \page mpqccomponents CCA Components

Common Component Architecture (CCA) component wrappers, conforming to interfaces
developed for the 
CCA Chemistry Component Toolkit, 
have been created to encapsulate some MPQC functionality.
The following components are provided by MPQC:



    
  
  •  \ref modelfac
  
  •  \ref coormodel
  
  •  \ref evalfac



\section modelfac MPQC.Chemistry_QC_ModelFactory

This is an implementation of the Chemistry.QC.ModelFactory interface.
This factory produces model objects (implementing the Chemistry.QC.Model
interface) based on the MPQC package.  The MPQC model allows calculation
of molecular energies and energy derivatives using a variety of methods.

\subsection modelfacpp Provides Ports

    
  
  • Chemistry.QC.ModelFactory ModelFactory



\subsection modelfacup Uses Ports

    
  
  • Chemistry.QC.MoleculeFactory MoleculeFactory (required)



\subsection modelfacparam Parameters

    
  
  • theory The method for determining the electronic structure.
      Defaults to HF.
      
      
         
    •  HF  Hartree-Fock method.
         
    •  B3LYP Density Functional Theory (DFT) with
              B3LYP functional.
         
    •  Use keyval input for other options.
      
    
  
  • basis The atomic orbital basis set.  Defaults to STO-3G.
      
      
         
    •  Any basis set defined in the MPQC package.
         
    •  Use keyval input for mixed basis sets.
      
    
   
  • molecule_filename Path to the molecule file (see cca-chem-generic
       documentation for format).  No default -- required.
   
  • keyval_filename Path to the keyval input file (see below).
       No default -- optional.



\subsection modelfackeyval Keyval Input
The theory and basis parameters allow very basic calculations
to be performed.  More complex calculations will require the use of a
keyval input file.  The keyval file format is the same as that used to run
MPQC stand-alone, and any valid MPQC options may be used.  The molecular
energy object must be named model.  The user-supplied keyval
cannot contain a molecule section; the molecule section will
be automatically inserted by the ModelFactory using the required
molecule_filename.  This molecule section should be referred to as
$:molecule.

Example keyval input:

  model:(
    molecule=$:molecule
    basis:(
      name = "6-31G"
      molecule = $:molecule
    )
  )



\section coormodel MPQC.ChemistryOpt_CoordinateModel

This is an implementation of the ChemistryOpt.CoordinateModel interface based
on the MPQC package.  It supports molecular structure optimization in
cartesian, symmetrized internal, and redundant internal coordinates.
Hessian approximation is supported.

\subsection coormodelpp Provides Ports

    
  
  •  ChemistryOpt.CoordinateModel CoordinateModel



\subsection coormodelup Uses Ports

    
  
  •  Chemistry.QC.ModelFactory ModelFactory (required)
  
  •  Chemistry.QC.ModelFactory BackupModelFactory (optional)
  
  •  Chemistry.MoleculeViewer MoleculeViewer (optional)



A backup model factory may be supplied.  If an error is detected in the
primary model, then a model obtained from the backup factory will be used.
The molecule viewer is currently only used to communicate with the
 python viewer, in which case component instantiation and connection
is handled automatically.

\subsection coormodelparam Parameters

    
  
  • grad_rms RMS gradient convergence criteria.  Defaults to 0.00030.
  
  • grad_max Max gradient convergence criteria.  Defaults to 0.00045.
  
  • disp_rms RMS displacement convergence criteria.  Defaults to
      0.00120.
  
  • disp_max Max displacement convergence criteria.  Defaults to
      0.00180.
  
  • coordinate_type Optimization coordinate type.  Defaults to
      symmetrized.
     
      
       
    •  cartesian Cartesian coordinates.
       
    •  symmetrized Symmetrized internal coordinates.
       
    •  redundant Redundant internal coordinates.
     
    
  
  • multiple_guess_h Compute new guess Hessian at each call to
      guess_hessian_solve() (true) or use guess from first iteration
      only (false).  Only meaningful
      in conjunction with solvers supporting use of dense guess Hessians
      with limited-memory methods.  Defaults to true.
  
  • use_current_geom If multiple_guess_h is true,
      either use the current geometry (true) or the geometry at
      which the earliest correction pair used by the solver was determined
      (false) when computing the guess Hessian.  Defaults to
      false.



\section evalfac MPQC.IntegralEvaluatorFactory

This is an implementation of the 
Chemistry.QC.GaussianBasis.IntegralEvaluatorFactory interface.
This factory produces molecular integral evaluator objects 
based on the MPQC package. 
This code is experimental and does not currently support derivative integrals.

\subsection evalfacpp Provides Ports

    
  
  •  Chemistry.QC.GaussianBasis.IntegralEvaluatorFactory 
       IntegralEvaluatorFactory



\subsection evalfacparam Parameters

    
  
  • package Integral package, either intv3 or cints. 
      Defaults to intv3.
  
  • integral_buffer Integral buffer type, either opaque or array.
      The opaque option uses pointers and is therefore higher performance. 
      The array option may be used by components implemented in languages which are 
      not pointer-aware.



*/
mpqc-2.3.1/src/lib/chemistry/cca/socket.cc0000644001335200001440000001240010175555530017726 0ustar  cljanssusers#ifdef __GNUG__
#pragma implementation
#endif

#include 
#include 
#include 
#include 
#include 
#include 

#include 

#include "socket.h"
#include "except.h"

/////////////////////////////////////////////////////////////////////
// TCPSocket

TCPSocket::TCPSocket()
{
  socket_ = 0;
  initialized_ = false;
  bound_ = false;
}

TCPSocket::~TCPSocket()
{
  if (initialized_) close();
}

void
TCPSocket::create()
{
  do { errno = 0; socket_ = socket(PF_INET, SOCK_STREAM, 0); } while (errno == EINTR);
  if (socket_ < 0) throw errno_exception("TCPSocket::create");
  initialized_ = true;
}

void
TCPSocket::bind(u_int16_t port_begin, u_int16_t port_fence)
{
  if (!initialized_)
      throw std::runtime_error("TCPSocket::bind: not initialized");

  struct sockaddr_in ssockaddr;
  ssockaddr.sin_addr.s_addr = INADDR_ANY;
  ssockaddr.sin_family = AF_INET;
  u_int16_t port = port_begin;
  for (port=port_begin; port < port_fence; port++) {
      ssockaddr.sin_port = htons(port);
      if (::bind(socket_, (sockaddr*)&ssockaddr, sizeof(ssockaddr))==0) {
          port_ = port;
          bound_ = true;
          return;
        }
    }
  throw errno_exception("TCPSocket::bind: failed");
}

void
TCPSocket::close()
{
  if (!initialized_)
      throw std::runtime_error("TCPSocket::close: not initialized");

  if (::close(socket_) != 0)
      throw errno_exception("TCPSocket::close");

  initialized_ = false;
  bound_ = false;
}

u_int32_t
TCPSocket::addr()
{
  char hostname[256];
  gethostname(hostname,256);
  struct hostent *hent = gethostbyname(hostname);
  std::cout << "hostname = " << hostname << std::endl;
  u_int32_t add = htonl(*(unsigned long*)hent->h_addr_list[0]);
  std::cout << "TCPSocket::addr() = " << (void*)add << std::endl;
  return add;
}

/////////////////////////////////////////////////////////////////////
// TCPIOSocket

int
TCPIOSocket::read(void *d, int n)
{
  if (!initialized_) throw std::runtime_error("not inited for read");

  int nleft = n;
  while (nleft) {
      int ntransfer = ::read(socket_, d, n);
      if (ntransfer == -1 ) throw errno_exception("socket read");
      nleft -= ntransfer;
    }

  return n;
}

int
TCPIOSocket::write(const void *d, int n)
{
  if (!initialized_) throw std::runtime_error("not inited for write");

  int nleft = n;
  while (nleft) {
      int ntransfer = ::write(socket_, d, n);
      if (ntransfer == -1 ) throw errno_exception("socket write");
      nleft -= ntransfer;
    }

  return n;
}

int
TCPIOSocket::read_string(std::string &s)
{
  int nbytes = 0;
  int size;
  nbytes += read_int(size);
  char *dat = new char[size+1];
  nbytes += read(dat, size);
  dat[size] = '\0';
  s = dat;
  delete[] dat;
  return nbytes;
}

int
TCPIOSocket::write_string(const std::string &s)
{
  int nbytes = 0;
  int size = s.size();
  nbytes += write_int(size);
  nbytes += write(s.c_str(), s.size());
  return nbytes;
}

int
TCPIOSocket::read_int(int &i)
{
  return read(&i, sizeof(int));
}

int
TCPIOSocket::write_int(int i)
{
  return write(&i, sizeof(int));
}

int
TCPIOSocket::read_uint32(u_int32_t &i)
{
  return read(&i, sizeof(u_int32_t));
}

int
TCPIOSocket::write_uint32(u_int32_t i)
{
  return write(&i, sizeof(u_int32_t));
}

/////////////////////////////////////////////////////////////////////
// TCPServerSocket

void
TCPServerSocket::listen(int queue_length)
{
  if (!initialized_)
      throw std::runtime_error("TCPServerSocket::listen: not initialized");

  if (::listen(socket_, queue_length))
      throw errno_exception("TCPServerSocket::listen");

}

/////////////////////////////////////////////////////////////////////
// TCPServerConnection

void
TCPServerConnection::accept(const TCPServerSocket &s)
{
  // this should not be initialized if used with accept
  if (initialized_)
      throw std::runtime_error("TCPServerConnection::accept: already initialized");

  struct sockaddr_in ssockaddr;
  socklen_t len = sizeof(ssockaddr);
  socket_ = ::accept(s.socket_,
                     (sockaddr*)&ssockaddr, &len);
  if (socket_ < 0)
      throw errno_exception("TCPServerConnection::accept");

  initialized_ = true;
}

/////////////////////////////////////////////////////////////////////
// TCPClientConnection

TCPClientConnection::TCPClientConnection()
{
  connected_ = false;
}

void
TCPClientConnection::close()
{
  connected_ = false;
  TCPIOSocket::close();
}

void
TCPClientConnection::connect(const char *remote_hostname,
                             u_int16_t remote_port)
{
  if (!initialized_)
     throw std::runtime_error("TCPClientConnection::connect: not initialized");

  struct hostent * remote_he = gethostbyname(remote_hostname);
  u_int32_t remote_host = htonl(*(unsigned long*)remote_he->h_addr_list[0]);
  connect(remote_host,remote_port);
  connected_ = true;
}

void
TCPClientConnection::connect(u_int32_t remote_host, u_int16_t remote_port)
{
  if (!initialized_)
     throw std::runtime_error("TCPClientConnection::connect: not initialized");

  struct sockaddr_in ssockaddr;
  ssockaddr.sin_addr.s_addr = htonl(remote_host);
  ssockaddr.sin_family = AF_INET;
  ssockaddr.sin_port = htons(remote_port);

  if (::connect(socket_, (struct sockaddr*)&ssockaddr, sizeof(ssockaddr))) {
      throw errno_exception("TCPClientConnection::connect");
    }
  connected_ = true;
}

mpqc-2.3.1/src/lib/chemistry/cca/socket.h0000644001335200001440000000303310175555530017572 0ustar  cljanssusers#ifdef __GNUG__
#pragma interface
#endif

#ifndef _socket_h
#define _socket_h

#include 
#include 

#include 

class TCPSocket {
  protected:
    TCPSocket();
    virtual ~TCPSocket();

    int socket_;
    int port_;
    bool initialized_;
    bool bound_;

  public:
    void create();
    void bind(u_int16_t port_begin, u_int16_t port_fence);
    int port() { return port_; }
    u_int32_t addr();

    bool initialized() { return initialized_; }
    bool bound() { return bound_; }

    virtual void close();
};

class TCPIOSocket: public TCPSocket {
  public:
    int read(void *d, int n);
    int write(const void *d, int n);
    int read_int(int *d, int n) {return read((void*)d,n*sizeof(int));}
    int write_int(const int *d, int n) {return write((void*)d,n*sizeof(int));}
    int read_string(std::string &);
    int write_string(const std::string &);
    int read_int(int &);
    int write_int(int);
    int read_uint32(u_int32_t &);
    int write_uint32(u_int32_t);
};

class TCPServerSocket: public TCPSocket {
    friend class TCPServerConnection;
  public:
    void listen(int queue_length = 8);
};

class TCPServerConnection: public TCPIOSocket {
  public:
    void accept(const TCPServerSocket &);
};

class TCPClientConnection: public TCPIOSocket {
    bool connected_;
  public:
    TCPClientConnection();
    void close();
    bool connected() { return connected_; }
    void connect(const char *remote_hostname, u_int16_t remote_port);
    void connect(u_int32_t remote_host, u_int16_t remote_port);
};

#endif
mpqc-2.3.1/src/lib/chemistry/qc/0000755001335200001440000000000010410320741015771 5ustar  cljanssusersmpqc-2.3.1/src/lib/chemistry/qc/basis/0000755001335200001440000000000010410320740017071 5ustar  cljanssusersmpqc-2.3.1/src/lib/chemistry/qc/basis/Makefile0000644001335200001440000000460110012273113020531 0ustar  cljanssusers#
# Makefile
#
# Copyright (C) 1996 Limit Point Systems, Inc.
#
# Author: Edward Seidl 
# Maintainer: LPS
#
# This file is part of the SC Toolkit.
#
# The SC Toolkit is free software; you can redistribute it and/or modify
# it under the terms of the GNU Library General Public License as published by
# the Free Software Foundation; either version 2, or (at your option)
# any later version.
#
# The SC Toolkit is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
# GNU Library General Public License for more details.
#
# You should have received a copy of the GNU Library General Public License
# along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
# the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
#
# The U.S. Government is granted a limited license as per AL 91-7.
#

TOPDIR=../../../../..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif

include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile

DEFINES += -DSRCDIR=\"$(SRCDIR)\"

TARGET_TO_MAKE = libSCbasis
BIN_OR_LIB = LIB

CXXSRC = gaussbas.cc gaussshell.cc files.cc \
         gaussbaval.cc gaussshval.cc cartiter.cc \
         transform.cc shellrot.cc integral.cc obint.cc petite.cc aotoso.cc \
         symmint.cc tbint.cc dercent.cc \
         sobasis.cc sointegral.cc extent.cc orthog.cc \
         gpetite.cc distshpair.cc

INC = basis.h gaussbas.h guassshell.h files.h \
      cartiter.h transform.h shellrot.h \
      integral.h obint.h petite.h symmint.h tbint.h dercent.h \
      sobasis.h sointegral.h \
      orthog.h gpetite.h distshpair.h

TESTSRC = btest.cc
TESTOBJ = $(TESTSRC:%.cc=%.$(OBJSUF))
TESTFILES = btest.kv

TESTPROGS = btest

DISTFILES = $(CXXSRC) $(INC) Makefile $(TESTSRC) $(TESTFILES)

LIBOBJ= $(CXXSRC:%.cc=%.$(OBJSUF))

default:: $(DEPENDINCLUDE)

aotoso.$(OBJSUF) aotoso.d: f77sym.h

f77sym.h: f77sym.in
	$(MKF77SYM) $< $@

btest: $(TESTOBJ) libSCintv3.$(LIBSUF) libSCoint3.$(LIBSUF) \
                  $(shell $(LISTLIBS) $(INCLUDE) $(SRCDIR)/LIBS.h)
	$(LTLINK) $(LD) $(LDFLAGS) -o btest $^ $(SYSLIBS) $(LTLINKBINOPTS)

include $(SRCDIR)/$(TOPDIR)/lib/GlobalRules

clean::
	rm -f btest btest.$(OBJSUF)ut

distclean::
	/bin/rm -f f77sym.h

$(LIBOBJ:.$(OBJSUF)=.d): $(DEPENDINCLUDE)
ifneq ($(DODEPEND),no)
include $(LIBOBJ:.$(OBJSUF)=.d) $(TESTOBJ:%.$(OBJSUF)=%.d)
endif

mpqc-2.3.1/src/lib/chemistry/qc/basis/LIBS.h0000644001335200001440000000016507416757022020020 0ustar  cljanssuserslibSCbasis.LIBSUF
#include 
#include 
#include 
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/basis/aotoso.cc�����������������������������������������������������0000644�0013352�0000144�00000052054�07452522321�020725� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// aotoso.cc --- more symmetry stuff
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

#include 

#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

extern "C" {
  void
  F77_DGESVD(const char * JOBU, const char *JOBVT,
             int *M, int *N, double *A, int *LDA,
             double *S, double *U, int *LDU, double *VT, int *LDVT,
             double *WORK, int *LWORK, int *INFO );
}

////////////////////////////////////////////////////////////////////////////

contribution::contribution()
{
}

contribution::~contribution()
{
}

contribution::contribution(int b, double c) : bfn(b), coef(c)
{
}

////////////////////////////////////////////////////////////////////////////

SO::SO() : len(0), length(0), cont(0)
{
}

SO::SO(int l) : len(0), length(0), cont(0)
{
  set_length(l);
}

SO::~SO()
{
  set_length(0);
}

SO&
SO::operator=(const SO& so)
{
  set_length(so.length);
  length = so.length;
  for (int i=0; i < length; i++)
    cont[i] = so.cont[i];
  return *this;
}

void
SO::set_length(int l)
{
  len=l;
  length=l;
  if (cont) {
    delete[] cont;
    cont=0;
  }

  if (l)
    cont = new contribution[l];
}

void
SO::reset_length(int l)
{
  length=l;

  if (l <= len)
    return;
  
  l=l+10;
  
  contribution *newcont = new contribution[l];
  
  if (cont) {
    for (int i=0; i < len; i++)
      newcont[i] = cont[i];
    
    delete[] cont;
  }

  cont=newcont;
  len=l;
}

int
SO::equiv(const SO& so)
{
  int i;
      
  if (so.length != length)
    return 0;

  double c=0;
  for (i=0; i < length; i++) {
    if (cont[i].bfn != so.cont[i].bfn)
      return 0;
    c += cont[i].coef*so.cont[i].coef;
  }
      
  // if the overlap == 1.0, they're equal (SO's should have been
  // normalized by now)
  if (fabs(fabs(c)-1.0) < 1.0e-3)
    return 1;

  return 0;
}

////////////////////////////////////////////////////////////////////////////

SO_block::SO_block() : len(0), so(0)
{
}

SO_block::SO_block(int l) : len(0), so(0)
{
  set_length(l);
}

SO_block::~SO_block()
{
  set_length(0);
}

void
SO_block::set_length(int l)
{
  len=l;
  if (so) {
    delete[] so;
    so=0;
  }

  if (l)
    so = new SO[l];
}

void
SO_block::reset_length(int l)
{
  if (len == l) return;

  SO *newso = new SO[l];
  
  if (so) {
    for (int i=0; i < len; i++)
      newso[i] = so[i];
    
    delete[] so;
  }

  so=newso;
  len=l;
}

int
SO_block::add(SO& s, int i)
{
  // first check to see if s is already here
  for (int j=0; j < ((i < len) ? i : len); j++)
    if (so[j].equiv(s))
      return 0;
      
  if (i >= len)
    reset_length(i+1);
  so[i] = s;

  return 1;
}

void
SO_block::print(const char *title)
{
  int i,j;
  ExEnv::out0() << indent << "SO block " << title << endl;
  for (i=0; i < len; i++) {
    ExEnv::out0() << indent << "SO " << i+1 << endl << indent;
    for (j=0; j < so[i].length; j++)
      ExEnv::out0() << scprintf(" %10d",so[i].cont[j].bfn);
    ExEnv::out0() << endl << indent;
    for (j=0; j < so[i].length; j++)
      ExEnv::out0() << scprintf(" %10.7f",so[i].cont[j].coef);
    ExEnv::out0() << endl;
  }
}

////////////////////////////////////////////////////////////////////////////

struct lin_comb {
    int ns;
    int f0;
    int mapf0;
    double **c;

    lin_comb(int ins, int if0, int imf0) : ns(ins), f0(if0), mapf0(imf0) {
      int i;
      
      c = new double*[ns];
      for (i=0; i < ns; i++) {
        c[i] = new double[ns];
        memset(c[i],0,sizeof(double)*ns);
      }
    }

    ~lin_comb() {
      if (c) {
        for (int i=0; i < ns; i++)
          if (c[i])
            delete[] c[i];
        delete[] c;
        c=0;
      }
    }

    void print() const {
      int i;
      ExEnv::out0() << indent;
      for (i=0; i < ns; i++)
        ExEnv::out0() << scprintf(" %10d",mapf0+i);
      ExEnv::out0() << endl;
      
      for (i=0; i < ns; i++) {
        ExEnv::out0() << indent << scprintf("%2d",f0+i);
        for (int j=0; j < ns; j++)
          ExEnv::out0() << scprintf(" %10.7f",c[i][j]);
        ExEnv::out0() << endl;
      }
    }
};

////////////////////////////////////////////////////////////////////////////

SO_block *
PetiteList::aotoso_info()
{
  int iuniq, i, j, d, ii, jj, g, s, c, ir;

  GaussianBasisSet& gbs = *gbs_.pointer();
  Molecule& mol = *gbs.molecule().pointer();

  // create the character table for the point group
  CharacterTable ct = mol.point_group()->char_table();
  SymmetryOperation so;

  if (c1_) {
    SO_block *SOs = new SO_block[1];
    SOs[0].set_length(gbs.nbasis());
    for (i=0; i < gbs.nbasis(); i++) {
      SOs[0].so[i].set_length(1);
      SOs[0].so[i].cont[0].bfn=i;
      SOs[0].so[i].cont[0].coef=1.0;
    }
    return SOs;
  }

  // ncomp is the number of symmetry blocks we have. for point groups with
  // complex E representations, this will be cut in two eventually
  int ncomp=0;
  for (i=0; i < nirrep_; i++)
    ncomp += ct.gamma(i).degeneracy();
  
  // saoelem is the current SO in a block
  int *saoelem = new int[ncomp];
  memset(saoelem,0,sizeof(int)*ncomp);

  int *whichir = new int[ncomp];
  int *whichcmp = new int[ncomp];
  for (i=ii=0; i < nirrep_; i++) {
    for (int j=0; j < ct.gamma(i).degeneracy(); j++,ii++) {
      whichir[ii] = i;
      whichcmp[ii] = j;
    }
  }
  
  // SOs is an array of SO_blocks which holds the redundant SO's
  SO_block *SOs = new SO_block[ncomp];

  for (i=0; i < ncomp; i++) {
    ir = whichir[i];
    int len = (ct.gamma(ir).complex()) ? nbf_in_ir_[ir]/2 : nbf_in_ir_[ir];
    SOs[i].set_length(len);
  }
  
  // loop over all unique shells
  for (iuniq=0; iuniq < gbs.molecule()->nunique(); iuniq++) {
    int nequiv = gbs.molecule()->nequivalent(iuniq);
    i = gbs.molecule()->unique(iuniq);
    for (s=0; s < gbs.nshell_on_center(i); s++) {
      int shell_i = gbs.shell_on_center(i,s);
      
      // test to see if there are any high am cartesian functions in this
      // shell.  for now don't allow symmetry with cartesian functions...I
      // just can't seem to get them working.
      for (c=0; c < gbs(i,s).ncontraction(); c++) {
        if (gbs(i,s).am(c) > 1 && gbs(i,s).is_cartesian(c)) {
          if (ng_ != nirrep_) {
            ExEnv::err0() << indent
                         << "PetiteList::aotoso: cannot yet handle"
                         << " symmetry for angular momentum >= 2\n";
            abort();
          }
        }
      }

      // the functions do not mix between contractions
      // so the contraction loop can be done outside the symmetry
      // operation loop
      int bfn_offset_in_shell = 0;
      for (c=0; c < gbs(i,s).ncontraction(); c++) {
        int nfuncuniq = gbs(i,s).nfunction(c);
        int nfuncall = nfuncuniq * nequiv;

        // allocate an array to store linear combinations of orbitals
        // this is destroyed by the SVD routine
        double **linorb = new double*[nfuncuniq];
        linorb[0] = new double[nfuncuniq*nfuncall];
        for (j=1; jatom_to_unique_offset(equivatom);
        
                ShellRotation rr
                  = ints_->shell_rotation(gbs(i,s).am(c),
                                          so,gbs(i,s).is_pure(c));

                for (ii=0; ii < rr.dim(); ii++) {
                  for (jj=0; jj < rr.dim(); jj++) {
                    linorb[ii][atomoffset*nfuncuniq+jj] += ccdg * rr(ii,jj);
                  }
                }
              }
            }
            // find the linearly independent SO's for this irrep/component
            memcpy(linorbcop[0], linorb[0], nfuncuniq*nfuncall*sizeof(double));
            double *singval = new double[nfuncuniq];
            double djunk=0; int ijunk=1;
            int lwork = 5*nfuncall;
            double *work = new double[lwork];
            int info;
            // solves At = V SIGMA Ut (since FORTRAN array layout is used)
            F77_DGESVD("N","A",&nfuncall,&nfuncuniq,linorb[0],&nfuncall,
                       singval, &djunk, &ijunk, u[0], &nfuncuniq,
                       work, &lwork, &info);
            // put the lin indep symm orbs into the so array
            for (j=0; j 1.0e-6) {
                SO tso;
                tso.set_length(nfuncall);
                int ll = 0, llnonzero = 0;
                for (int k=0; k DBL_EPSILON) {
                      int equivatom = gbs.molecule()->equivalent(iuniq,k);
                      tso.cont[llnonzero].bfn
                        = l
                        + bfn_offset_in_shell
                        + gbs.shell_to_function(gbs.shell_on_center(equivatom,
                                                                    s));
                      tso.cont[llnonzero].coef = tmp;
                      llnonzero++;
                    }
                  }
                }
                tso.reset_length(llnonzero);
                if (llnonzero == 0) {
                  ExEnv::errn() << "aotoso: internal error: no bfns in SO"
                               << endl;
                  abort();
                }
                if (SOs[irnum+comp].add(tso,saoelem[irnum+comp])) {
                  saoelem[irnum+comp]++;
                }
                else {
                  ExEnv::errn() << "aotoso: internal error: "
                               << "impossible duplicate SO"
                               << endl;
                  abort();
                }
              }
            }
            delete[] singval;
            delete[] work;
          }
          irnum += ct.gamma(ir).degeneracy();
        }
        bfn_offset_in_shell += gbs(i,s).nfunction(c);

        delete[] linorb[0];
        delete[] linorb;
        delete[] linorbcop[0];
        delete[] linorbcop;
        delete[] u[0];
        delete[] u;
      }
    }
  }

  // Make sure all the nodes agree on what the symmetry orbitals are.
  // (All the above work for me > 0 is ignored.)
  Ref grp = MessageGrp::get_default_messagegrp();
  for (i=0; ibcast(len);
    SOs[i].reset_length(len);
    for (j=0; jbcast(solen);
      SOs[i].so[j].reset_length(solen);
      for (int k=0; kbcast(SOs[i].so[j].cont[k].bfn);
        grp->bcast(SOs[i].so[j].cont[k].coef);
      }
    }
  }

  for (i=0; i < ncomp; i++) {
    ir = whichir[i];
    int scal = ct.gamma(ir).complex() ? 2 : 1;

    if (saoelem[i] < nbf_in_ir_[ir]/scal) {
      // if we found too few, there are big problems
      
      ExEnv::err0() << indent
           << scprintf("trouble making SO's for irrep %s\n",
                       ct.gamma(ir).symbol());
      ExEnv::err0() << indent
           << scprintf("  only found %d out of %d SO's\n",
                       saoelem[i], nbf_in_ir_[ir]/scal);
      SOs[i].print("");
      abort();

    } else if (saoelem[i] > nbf_in_ir_[ir]/scal) {
      // there are some redundant so's left...need to do something to get
      // the elements we want
      
      ExEnv::err0() << indent
           << scprintf("trouble making SO's for irrep %s\n",
                       ct.gamma(ir).symbol());
      ExEnv::err0() << indent
           << scprintf("  found %d SO's, but there should only be %d\n",
                       saoelem[i], nbf_in_ir_[ir]/scal);
      SOs[i].print("");
      abort();
    }
  }

  if (ct.complex()) {
    SO_block *nSOs = new SO_block[nblocks_];

    int in=0;

    for (i=ir=0; ir < nirrep_; ir++) {
      if (ct.gamma(ir).complex()) {
        nSOs[in].set_length(nbf_in_ir_[ir]);
        int k;
        for (k=0; k < SOs[i].len; k++)
          nSOs[in].add(SOs[i].so[k],k);
        i++;

        for (j=0; j < SOs[i].len; j++,k++)
          nSOs[in].add(SOs[i].so[j],k);

        i++;
        in++;
      } else {
        for (j=0; j < ct.gamma(ir).degeneracy(); j++,i++,in++) {
          nSOs[in].set_length(nbf_in_ir_[ir]);
          for (int k=0; k < SOs[i].len; k++)
            nSOs[in].add(SOs[i].so[k],k);
        }
      }
    }

    SO_block *tmp= SOs;
    SOs = nSOs;
    delete[] tmp;
  }

  delete[] saoelem;
  delete[] whichir;
  delete[] whichcmp;

  return SOs;
}

RefSCMatrix
PetiteList::aotoso()
{
  RefSCMatrix aoso(AO_basisdim(), SO_basisdim(), gbs_->so_matrixkit());
  aoso.assign(0.0);

  if (c1_) {
    aoso->unit();
    return aoso;
  }
  
  SO_block *sos = aotoso_info();
  
  BlockedSCMatrix *aosop = dynamic_cast(aoso.pointer());

  for (int b=0; b < aosop->nblocks(); b++) {
    RefSCMatrix aosb = aosop->block(b);

    if (aosb.null())
      continue;
    
    SO_block& sob = sos[b];
    
    Ref iter =
      aosb->local_blocks(SCMatrixSubblockIter::Write);

    for (iter->begin(); iter->ready(); iter->next()) {
      if (dynamic_cast(iter->block())) {
        SCMatrixRectBlock *blk = dynamic_cast(iter->block());

        int jlen = blk->jend-blk->jstart;
    
        for (int j=0; j < sob.len; j++) {
          if (j < blk->jstart || j >= blk->jend)
            continue;
      
          SO& soj = sob.so[j];
      
          for (int i=0; i < soj.len; i++) {
            int ii=soj.cont[i].bfn;
            
            if (ii < blk->istart || ii >= blk->iend)
              continue;

            blk->data[(ii-blk->istart)*jlen+(j-blk->jstart)] =
              soj.cont[i].coef;
          }
        }
      } else {
        SCMatrixRectSubBlock *blk =
          dynamic_cast(iter->block());

        for (int j=0; j < sob.len; j++) {
          if (j < blk->jstart || j >= blk->jend)
            continue;
      
          SO& soj = sob.so[j];
      
          for (int i=0; i < soj.len; i++) {
            int ii=soj.cont[i].bfn;
        
            if (ii < blk->istart || ii >= blk->iend)
              continue;

            blk->data[ii*blk->istride+j] = soj.cont[i].coef;
          }
        }
      }
    }
  }
  
  delete[] sos;

  return aoso;
}

RefSCMatrix
PetiteList::sotoao()
{
  if (c1_)
    return aotoso();
  else if (nirrep_ == ng_) // subgroup of d2h
    return aotoso().t();
  else
    return aotoso().i();
}

RefSymmSCMatrix
PetiteList::to_SO_basis(const RefSymmSCMatrix& a)
{
  // SO basis is always blocked, so first make sure a is blocked
  RefSymmSCMatrix aomatrix = dynamic_cast(a.pointer());
  if (aomatrix.null()) {
    aomatrix = gbs_->so_matrixkit()->symmmatrix(AO_basisdim());
    aomatrix->convert(a);
  }

  // if C1, then do nothing
  if (c1_)
    return aomatrix.copy();
  
  RefSymmSCMatrix somatrix(SO_basisdim(), gbs_->so_matrixkit());
  somatrix.assign(0.0);
  somatrix->accumulate_transform(aotoso(), aomatrix,
                                 SCMatrix::TransposeTransform);

  return somatrix;
}

RefSymmSCMatrix
PetiteList::to_AO_basis(const RefSymmSCMatrix& somatrix)
{
  // if C1, then do nothing
  if (c1_)
    return somatrix.copy();
  
  RefSymmSCMatrix aomatrix(AO_basisdim(), gbs_->so_matrixkit());
  aomatrix.assign(0.0);

  if (nirrep_ == ng_) // subgroup of d2h
    aomatrix->accumulate_transform(aotoso(), somatrix);
  else
    aomatrix->accumulate_transform(aotoso().i(), somatrix,
                                   SCMatrix::TransposeTransform);

  return aomatrix;
}

RefSCMatrix
PetiteList::evecs_to_SO_basis(const RefSCMatrix& aoev)
{
  ExEnv::err0() << indent
       << "PetiteList::evecs_to_SO_basis: don't work yet\n";
  abort();
  
  RefSCMatrix aoevecs = dynamic_cast(aoev.pointer());
  if (aoevecs.null()) {
    aoevecs = gbs_->so_matrixkit()->matrix(AO_basisdim(), AO_basisdim());
    aoevecs->convert(aoev);
  }

  RefSCMatrix soev =  aotoso().t() * aoevecs;
  soev.print("soev");

  RefSCMatrix soevecs(SO_basisdim(), SO_basisdim(), gbs_->so_matrixkit());
  soevecs->convert(soev);

  return soevecs;
}

RefSCMatrix
PetiteList::evecs_to_AO_basis(const RefSCMatrix& soevecs)
{
  // if C1, then do nothing
  if (c1_)
    return soevecs.copy();
  
  RefSCMatrix aoev = aotoso() * soevecs;

  return aoev;
}

/////////////////////////////////////////////////////////////////////////////

void
PetiteList::symmetrize(const RefSymmSCMatrix& skel,
                       const RefSymmSCMatrix& sym)
{
  GaussianBasisSet& gbs = *gbs_.pointer();

  // SO basis is always blocked, so first make sure skel is blocked
  RefSymmSCMatrix bskel = dynamic_cast(skel.pointer());
  if (bskel.null()) {
    bskel = gbs.so_matrixkit()->symmmatrix(AO_basisdim());
    bskel->convert(skel);
  }
  
  // if C1, then do nothing
  if (c1_) {
    sym.assign(bskel);
    return;
  }
  
  int b,c;

  CharacterTable ct = gbs.molecule()->point_group()->char_table();

  RefSCMatrix aoso = aotoso();
  BlockedSCMatrix *lu = dynamic_cast(aoso.pointer());

  for (b=0; b < lu->nblocks(); b++) {
    if (lu->block(b).null())
      continue;
    
    int ir = ct.which_irrep(b);
  
    double skal = (double)ct.order()/(double)ct.gamma(ir).degeneracy();
    skal = sqrt(skal);
    lu->block(b).scale(skal);
  }

  sym.assign(0.0);
  sym.accumulate_transform(aoso,bskel,SCMatrix::TransposeTransform);
  aoso=0;

  BlockedSymmSCMatrix *la = dynamic_cast(sym.pointer());
  
  // loop through blocks and finish symmetrizing degenerate blocks
  for (b=0; b < la->nblocks(); b++) {
    if (la->block(b).null())
      continue;

    int ir=ct.which_irrep(b);

    if (ct.gamma(ir).degeneracy()==1)
      continue;

    if (ct.gamma(ir).complex()) {
      int nbf = nbf_in_ir_[ir]/2;
      
      RefSymmSCMatrix irrep = la->block(b).get_subblock(0, nbf-1);
      irrep.accumulate(la->block(b).get_subblock(nbf, 2*nbf-1));

      RefSCMatrix sub = la->block(b).get_subblock(nbf, 2*nbf-1, 0, nbf-1);
      RefSCMatrix subt = sub.t();
      subt.scale(-1.0);
      sub.accumulate(subt);
      subt=0;

      la->block(b).assign_subblock(irrep,  0, nbf-1);
      la->block(b).assign_subblock(irrep,nbf, 2*nbf-1);
      la->block(b).assign_subblock(sub, nbf, 2*nbf-1, 0, nbf-1);

    } else {
      RefSymmSCMatrix irrep = la->block(b).copy();
      for (c=1; c < ct.gamma(ir).degeneracy(); c++)
        irrep.accumulate(la->block(b+c));
      
      for (c=0; c < ct.gamma(ir).degeneracy(); c++)
        la->block(b+c).assign(irrep);

      b += ct.gamma(ir).degeneracy()-1;
    }
  }
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/basis/basis.h�������������������������������������������������������0000644�0013352�0000144�00000002255�07333615135�020366� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// basis.h --- files to include when using libbasis
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_basis_basis_h
#define _chemistry_qc_basis_basis_h

#include 
#include 

#endif
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/basis/btest.cc������������������������������������������������������0000644�0013352�0000144�00000054402�10245262777�020553� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// btest.cc --- test program
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#ifdef HAVE_SSTREAM
#  include 
#else
#  include 
#endif

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

static void
do_so_shell_test(const Ref& sobas, const Ref &soer,
                 int i, int j, int k, int l)
{
  if (i>=soer->basis1()->nshell()
      ||j>=soer->basis2()->nshell()
      ||k>=soer->basis3()->nshell()
      ||l>=soer->basis4()->nshell()) return;

  int p,q,r,s;
  soer->compute_shell(i,j,k,l);
  const double *buf = soer->buffer();
  int np = sobas->nfunction(i);
  int nq = sobas->nfunction(j);
  int nr = sobas->nfunction(k);
  int ns = sobas->nfunction(l);
  int off = 0;
  cout << "SHELL ("<& sobas, const Ref &soov,
                 int i, int j)
{
  if (i>=soov->basis1()->nshell()
      ||j>=soov->basis2()->nshell()) return;

  int p,q;
  soov->compute_shell(i,j);
  const double *buf = soov->buffer();
  int np = sobas->nfunction(i);
  int nq = sobas->nfunction(j);
  int off = 0;
  cout << "SHELL ("< &keyval,
           const Ref& intgrl, const Ref &gbs)
{
  intgrl->set_basis(gbs);

  Ref sobas = new SOBasis(gbs, intgrl);
  sobas->print(cout);

  Ref aoer = intgrl->electron_repulsion();
  Ref soer = new TwoBodySOInt(aoer);

  Ref aoov = intgrl->overlap();
  Ref soov = new OneBodySOInt(aoov);

  sobas = soer->basis();
  sobas->print(cout);

  if (keyval->exists(":shell")) {
    do_so_shell_test(sobas, soer,
                     keyval->intvalue(":shell",0),
                     keyval->intvalue(":shell",1),
                     keyval->intvalue(":shell",2),
                     keyval->intvalue(":shell",3));
    do_so_shell_test(sobas, soov,
                     keyval->intvalue(":shell",0),
                     keyval->intvalue(":shell",1));
    }
  else {
      int i,j,k,l;
      cout << "SO Electron Repulsion:" << endl;
      for (i=0; inshell(); i++) {
          for (j=0; jnshell(); j++) {
              for (k=0; knshell(); k++) {
                  for (l=0; lnshell(); l++) {
                      do_so_shell_test(sobas, soer, i, j, k, l);
                    }
                }
            }
        }
      cout << "SO Overlap:" << endl;
      for (i=0; inshell(); i++) {
          for (j=0; jnshell(); j++) {
              do_so_shell_test(sobas, soov, i, j);
            }
        }
    }
}

static void
test_overlap(const Ref& gbs, const Ref& gbs2,
             const Ref& intgrl)
{
  intgrl->set_basis(gbs);

  // first form AO basis overlap
  RefSymmSCMatrix s(gbs->basisdim(), gbs->matrixkit());
  Ref ov
      = new OneBodyIntOp(new OneBodyIntIter(intgrl->overlap()));
  s.assign(0.0);
  s.element_op(ov);
  ov=0;
  s.print("overlap");
      
  // now transform s to SO basis
  Ref pl = intgrl->petite_list();
  RefSymmSCMatrix sb = pl->to_SO_basis(s);
  sb.print("blocked s");
      
  // and back to AO basis
  s = pl->to_AO_basis(sb);
  s.print("reconstituted s");

  // form skeleton overlap
  ov = new OneBodyIntOp(new SymmOneBodyIntIter(intgrl->overlap(),pl));
  s.assign(0.0);
  s.element_op(ov);
  ov=0;
  s.print("overlap");

  // and symmetrize to get blocked overlap again
  sb.assign(0.0);
  pl->symmetrize(s,sb);
  sb.print("blocked again");

  s=0; sb=0;

  // now try overlap between two basis sets
  RefSCMatrix ssq(gbs2->basisdim(),gbs->basisdim(),gbs2->matrixkit());
  intgrl->set_basis(gbs2,gbs);

  ov = new OneBodyIntOp(new OneBodyIntIter(intgrl->overlap()));
  ssq.assign(0.0);
  ssq.element_op(ov);
  ssq.print("overlap sq");
  ov=0;

  Ref pl2 = intgrl->petite_list(gbs2);
  RefSCMatrix ssqb(pl2->AO_basisdim(), pl->AO_basisdim(), gbs->so_matrixkit());
  ssqb->convert(ssq);

  RefSCMatrix syms2 = pl2->aotoso().t() * ssqb * pl->aotoso();
  syms2.print("symm S2");
}

static void
test_aoorthog(const Ref& gbs,
             const Ref& intgrl)
{
  cout << "Beginning AO Orthog test" << endl;

  intgrl->set_basis(gbs);

  // first form AO basis overlap
  RefSymmSCMatrix s(gbs->basisdim(), gbs->matrixkit());
  Ref ov
      = new OneBodyIntOp(new OneBodyIntIter(intgrl->overlap()));
  s.assign(0.0);
  s.element_op(ov);
  ov=0;

  Ref orthog;
  orthog = new OverlapOrthog(OverlapOrthog::Symmetric,
                             s,
                             s.kit(),
                             0.0001,
                             1);
  orthog->basis_to_orthog_basis().print("basis to orthog basis");

  s = 0;
  orthog = 0;

  cout << "Ending AO Orthog test" << endl;
}

static void
test_eigvals(const Ref& gbs, const Ref& intgrl)
{
  intgrl->set_basis(gbs);
  Ref pl = intgrl->petite_list();

  // form AO Hcore and evecs
  RefSymmSCMatrix hcore_ao(gbs->basisdim(), gbs->matrixkit());
  RefSCMatrix ao_evecs(gbs->basisdim(), gbs->basisdim(), gbs->matrixkit());
  RefDiagSCMatrix ao_evals(gbs->basisdim(), gbs->matrixkit());
  
  hcore_ao.assign(0.0);

  Ref op
      = new OneBodyIntOp(new OneBodyIntIter(intgrl->kinetic()));
  hcore_ao.element_op(op);
  op=0;

  Ref nuc = intgrl->nuclear();
  nuc->reinitialize();
  op = new OneBodyIntOp(nuc);
  hcore_ao.element_op(op);
  op=0;
  
  hcore_ao.print("Hcore (AO)");
  
  hcore_ao.diagonalize(ao_evals, ao_evecs);
  ao_evecs.print("AO Evecs");
  ao_evals.print("AO Evals");

  // form SO Hcore and evecs
  RefSymmSCMatrix hcore_so(pl->SO_basisdim(), gbs->so_matrixkit());
  RefSCMatrix so_evecs(pl->SO_basisdim(), pl->SO_basisdim(),
                       gbs->so_matrixkit());
  RefDiagSCMatrix so_evals(pl->SO_basisdim(), gbs->so_matrixkit());
  
  // reuse hcore_ao to get skeleton Hcore
  hcore_ao.assign(0.0);

  op = new OneBodyIntOp(new SymmOneBodyIntIter(intgrl->kinetic(),pl));
  hcore_ao.element_op(op);
  op=0;

  nuc = intgrl->nuclear();
  nuc->reinitialize();
  op = new OneBodyIntOp(new SymmOneBodyIntIter(nuc,pl));
  hcore_ao.element_op(op);
  op=0;
  
  pl->symmetrize(hcore_ao, hcore_so);

  hcore_so.print("Hcore (SO)");
  
  hcore_so.diagonalize(so_evals, so_evecs);
  so_evecs.print("SO Evecs");
  so_evals.print("SO Evals");

  RefSCMatrix new_ao_evecs = pl->evecs_to_AO_basis(so_evecs);
  new_ao_evecs.print("AO Evecs again");

  //RefSCMatrix new_so_evecs = pl->evecs_to_SO_basis(ao_evecs);
  //new_so_evecs.print("SO Evecs again");

  pl->to_AO_basis(hcore_so).print("Hcore (AO) again");
}

void
checkerror(const char *name, int shell, int func,
           double numerical, double check)
{
  double mag = fabs(check);
  double err = fabs(numerical - check);
  cout << scprintf("%2s %2d %2d %12.8f %12.8f er = %6.4f",
                   name, shell, func,
                   numerical, check, err/mag) << endl;
  if (mag > 0.001) {
      if (err/mag > 0.05) {
          cout << scprintf("ERROR %2s %2d %2d %12.8f %12.8f er = %6.4f",
                           name, shell, func,
                           numerical, check, err/mag) << endl;
        }
    }
  else if (err > 0.02) {
      cout << scprintf("ERROR %2s %2d %2d %12.8f %12.8f ea = %16.14f",
                       name, shell, func, numerical, check, err) << endl;
    }
}

void
test_func_values(const Ref &gbs,
                 const Ref &integral)
{
  cout << "testing basis function value gradient and hessian numerically"
       << endl;

  int nbasis = gbs->nbasis();
  double *b_val = new double[nbasis];
  double *b_val_plsx = new double[nbasis];
  double *b_val_mnsx = new double[nbasis];
  double *b_val_plsy = new double[nbasis];
  double *b_val_mnsy = new double[nbasis];
  double *b_val_plsz = new double[nbasis];
  double *b_val_mnsz = new double[nbasis];
  double *b_val_plsyx = new double[nbasis];
  double *b_val_mnsyx = new double[nbasis];
  double *b_val_plszy = new double[nbasis];
  double *b_val_mnszy = new double[nbasis];
  double *b_val_plszx = new double[nbasis];
  double *b_val_mnszx = new double[nbasis];
  double *g_val = new double[3*nbasis];
  double *h_val = new double[6*nbasis];

  const int x_ = 0;
  const int y_ = 1;
  const int z_ = 2;
  const int xx_ = 0;
  const int yx_ = 1;
  const int yy_ = 2;
  const int zx_ = 3;
  const int zy_ = 4;
  const int zz_ = 5;

  SCVector3 r;
  SCVector3 d;
  double delta = 0.001;
  SCVector3 dx(delta, 0., 0.);
  SCVector3 dy(0., delta, 0.);
  SCVector3 dz(0., 0., delta);
  SCVector3 dxy(delta, delta, 0.);
  SCVector3 dxz(delta, 0., delta);
  SCVector3 dyz(0., delta, delta);
  double deltax = 0.1;
  GaussianBasisSet::ValueData vdat(gbs, integral);
  for (r.x()=0.0; r.x() < 1.0; r.x() += deltax) {
      deltax *= 2.;
      double deltay = 0.1;
      for (r.y()=0.0; r.y() < 1.0; r.y() += deltay) {
          deltay *= 2.;
          double deltaz = 0.1;
          for (r.z()=0.0; r.z() < 1.0; r.z() += deltaz) {
              deltaz *= 2.;
              cout << "R = " << r << endl;
              gbs->hessian_values(r, &vdat, h_val, g_val, b_val);
              gbs->values(r + dx, &vdat, b_val_plsx);
              gbs->values(r - dx, &vdat, b_val_mnsx);
              gbs->values(r + dy, &vdat, b_val_plsy);
              gbs->values(r - dy, &vdat, b_val_mnsy);
              gbs->values(r + dz, &vdat, b_val_plsz);
              gbs->values(r - dz, &vdat, b_val_mnsz);
              gbs->values(r + dxy, &vdat, b_val_plsyx);
              gbs->values(r - dxy, &vdat, b_val_mnsyx);
              gbs->values(r + dyz, &vdat, b_val_plszy);
              gbs->values(r - dyz, &vdat, b_val_mnszy);
              gbs->values(r + dxz, &vdat, b_val_plszx);
              gbs->values(r - dxz, &vdat, b_val_mnszx);
              for (int i=0; ifunction_to_shell(i);
                  int func = i - gbs->shell_to_function(shell);
                  double g_val_test[3];
                  double h_val_test[6];
                  int x = i*3+x_;
                  int y = i*3+y_;
                  int z = i*3+z_;
                  g_val_test[x_] = 0.5*(b_val_plsx[i] - b_val_mnsx[i])/delta;
                  g_val_test[y_] = 0.5*(b_val_plsy[i] - b_val_mnsy[i])/delta;
                  g_val_test[z_] = 0.5*(b_val_plsz[i] - b_val_mnsz[i])/delta;
                  int xx = i*6+xx_;
                  int yx = i*6+yx_;
                  int yy = i*6+yy_;
                  int zx = i*6+zx_;
                  int zy = i*6+zy_;
                  int zz = i*6+zz_;
                  h_val_test[xx_]
                      = (b_val_plsx[i] + b_val_mnsx[i] - 2. * b_val[i])
                        * 1./(delta*delta);
                  h_val_test[yy_]
                      = (b_val_plsy[i] + b_val_mnsy[i] - 2. * b_val[i])
                        * 1./(delta*delta);
                  h_val_test[zz_]
                      = (b_val_plsz[i] + b_val_mnsz[i] - 2. * b_val[i])
                        * 1./(delta*delta);
                  h_val_test[yx_]
                      = 0.5 * ((b_val_plsyx[i]+b_val_mnsyx[i]-2.*b_val[i])
                               * 1. / (delta * delta)
                               - h_val_test[xx_] - h_val_test[yy_]);
                  h_val_test[zx_]
                      = 0.5 * ((b_val_plszx[i]+b_val_mnszx[i]-2.*b_val[i])
                               * 1. / (delta * delta)
                               - h_val_test[xx_] - h_val_test[zz_]);
                  h_val_test[zy_]
                      = 0.5 * ((b_val_plszy[i]+b_val_mnszy[i]-2.*b_val[i])
                               * 1. / (delta * delta)
                               - h_val_test[zz_] - h_val_test[yy_]);
                  checkerror("x", shell, func, g_val_test[x_], g_val[x]);
                  checkerror("y", shell, func, g_val_test[y_], g_val[y]);
                  checkerror("z", shell, func, g_val_test[z_], g_val[z]);
                  checkerror("xx", shell, func, h_val_test[xx_], h_val[xx]);
                  checkerror("yy", shell, func, h_val_test[yy_], h_val[yy]);
                  checkerror("zz", shell, func, h_val_test[zz_], h_val[zz]);
                  checkerror("yx", shell, func, h_val_test[yx_], h_val[yx]);
                  checkerror("zx", shell, func, h_val_test[zx_], h_val[zx]);
                  checkerror("zy", shell, func, h_val_test[zy_], h_val[zy]);
                }
            }
        }
    }
  delete[] b_val;
  delete[] b_val_plsx;
  delete[] b_val_mnsx;
  delete[] b_val_plsy;
  delete[] b_val_mnsy;
  delete[] b_val_plsz;
  delete[] b_val_mnsz;
  delete[] b_val_plsyx;
  delete[] b_val_mnsyx;
  delete[] b_val_plszy;
  delete[] b_val_mnszy;
  delete[] b_val_plszx;
  delete[] b_val_mnszx;
  delete[] g_val;
  delete[] h_val;
}

void
do_extent_test(const Ref &gbs)
{
  int i, j;
  for (i=0; inshell(); i++) {
      gbs->shell(i).print();
      for (j=0; j<10; j++) {
          cout << " " << gbs->shell(i).monobound(0.1*j);
        }
      cout << endl;
      for (j=0; j<10; j++) {
          double threshold = pow(10.0, -j);
          //cout << " threshold = " << threshold << endl;
          cout << " " << gbs->shell(i).extent(threshold);
        }
      cout << endl;
    }

  Ref extent = new ShellExtent;
  extent->init(gbs);
  extent->print();
}

void
do_gpetite_test(const Ref &b1,
                const Ref &b2)
{
  canonical_aabc c4(b1,b1,b1,b2);
  Ref > p4
      = new GPetite4(b1,b1,b1,b2,c4);
  cout << "tesing GPetite4" << endl;
  for (int i=0; inshell(); i++) {
      for (int j=0; j<=i; j++) {
          for (int k=0; knshell(); k++) {
              for (int l=0; lnshell(); l++) {
                  cout << " " << i
                       << " " << j
                       << " " << k
                       << " " << l
                       << " in p4: " << p4->in_p4(i,j,k,l)
                       << endl;
                }
            }
        }
    }
}

int
main(int, char *argv[])
{
  int i, j;

  char o[10000];
#ifdef HAVE_SSTREAM
  ostringstream perlout(o);
#else
  ostrstream perlout(o,sizeof(o));
#endif

  const char *filename = (argv[1]) ? argv[1] : SRCDIR "/btest.kv";
  
  Ref keyval = new ParsedKeyVal(filename);
  
  Ref intgrl = new IntegralV3;

  int doconcat = keyval->booleanvalue("concat");
  int dooverlap = keyval->booleanvalue("overlap");
  int doeigvals = keyval->booleanvalue("eigvals");
  int dostate = keyval->booleanvalue("state");
  int doso = keyval->booleanvalue("so");
  int doatoms = keyval->booleanvalue("atoms");
  int dopetite = keyval->booleanvalue("petite");
  int dogpetite = keyval->booleanvalue("gpetite");
  int dovalues = keyval->booleanvalue("values");
  int doextent = keyval->booleanvalue("extent");
  int doaoorthog = keyval->booleanvalue("aoorthog");

  if (doconcat) {
      Ref b1, b2;
      b1 << keyval->describedclassvalue("concat1");
      b2 << keyval->describedclassvalue("concat2");
      Ref b12 = b1->operator+(b2);
      Ref b121 = b12->operator+(b1);
      b1->print();
      b2->print();
      b12->print();
      b121->print();
    }

  for (i=0; icount("test"); i++) {
      Ref gbs;
      gbs << keyval->describedclassvalue("test", i);
      Ref gbs2;
      gbs2 << keyval->describedclassvalue("test2", i);

      if (dooverlap) test_overlap(gbs,gbs2,intgrl);

      if (doaoorthog) test_aoorthog(gbs,intgrl);

      if (doeigvals) test_eigvals(gbs,intgrl);

      if (dostate) {
          StateOutBin out("btest.out");
          SavableState::save_state(gbs.pointer(),out);
          out.close();
          StateInBin in("btest.out");
          gbs << SavableState::restore_state(in);
          gbs->print();
        }

      if (dopetite) {
          intgrl->set_basis(gbs);
          intgrl->petite_list()->print();
        }

      if (dogpetite) {
          do_gpetite_test(gbs,gbs2);
        }

      if (doso) {
          do_so_test(keyval, intgrl, gbs);
        }

      if (dovalues) {
          intgrl->set_basis(gbs);
          test_func_values(gbs,intgrl);
        }

      if (doextent) {
          do_extent_test(gbs);
        }
    }

  if (doatoms) {
      const int nelem = 37;

      // Make H, C, and P molecules
      Ref hmol = new Molecule();
      hmol->add_atom(hmol->atominfo()->string_to_Z("H"),0,0,0);
      Ref cmol = new Molecule();
      cmol->add_atom(cmol->atominfo()->string_to_Z("C"),0,0,0);
      Ref pmol = new Molecule();
      pmol->add_atom(pmol->atominfo()->string_to_Z("P"),0,0,0);

      perlout << "%basissets = (" << endl;
      int nbasis = keyval->count("basislist");
      Ref nullkv = new AssignedKeyVal();
      for (i=0; ipcharvalue("basislist",i);
          perlout << "  \"" << basisname << "\" => (";
          BasisFileSet bfs(nullkv);
          Ref basiskv = bfs.keyval(nullkv, basisname);
          char elemstr[512];
          elemstr[0] = '\0';
          int last_elem_exists = 0;
          int n0 = 0;
          int n1 = 0;
          int n2 = 0;
          for (j=0; j atombaskv_a(new AssignedKeyVal());
              Ref atombaskv(atombaskv_a);
              char keyword[256];
              strcpy(keyword,":basis:");
              strcat(keyword,hmol->atominfo()->name(j+1).c_str());
              strcat(keyword,":");
              strcat(keyword,basisname);
              if (basiskv->exists(keyword)) {
                  if (!first_element) {
                      perlout << ",";
                    }
                  else {
                      first_element = 0;
                    }
                  // This will print the symbol:
                  //perlout << "\"" << AtomInfo::symbol(j+1) << "\"";
                  // This will print the atomic number:
                  perlout << j+1;
                  if (!last_elem_exists) {
                      if (elemstr[0] != '\0') strcat(elemstr,", ");
                      strcat(elemstr,hmol->atominfo()->symbol(j+1).c_str());
                    }
                  else if (last_elem_exists == 2) {
                      strcat(elemstr,"-");
                    }
                  last_elem_exists++;
                  if (j+1 == 1) {
                      atombaskv_a->assign("name", basisname);
                      atombaskv_a->assign("molecule", hmol.pointer());
                      Ref gbs=new GaussianBasisSet(atombaskv);
                      n0 = gbs->nbasis();
                    }
                  if (j+1 == 6) {
                      atombaskv_a->assign("name", basisname);
                      atombaskv_a->assign("molecule", cmol.pointer());
                      Ref gbs=new GaussianBasisSet(atombaskv);
                      n1 = gbs->nbasis();
                    }
                  if (j+1 == 15) {
                      atombaskv_a->assign("name", basisname);
                      atombaskv_a->assign("molecule", pmol.pointer());
                      Ref gbs=new GaussianBasisSet(atombaskv);
                      n2 = gbs->nbasis();
                    }
                }
              else {
                  if (last_elem_exists > 1) {
                      if (last_elem_exists == 2) strcat(elemstr,", ");
                      strcat(elemstr, hmol->atominfo()->symbol(j).c_str());
                    }
                  last_elem_exists = 0;
                }
            }
          perlout << ")";
          if (i != nbasis-1) perlout << "," << endl;
          perlout << endl;
          cout << "
" << basisname
               << "" << elemstr << "";
          if (n0>0) cout << n0;
          cout << "";
          if (n1>0) cout << n1;
          cout << "";
          if (n2>0) cout << n2;
          cout << endl;
          delete[] basisname;
        }

      perlout << ")" << endl;

#ifdef HAVE_SSTREAM
      const char *perlout_s = perlout.str().c_str();
#else
      perlout << ")" << ends;
      char *perlout_s = perlout.str();
#endif
      cout << perlout_s;
    }

  return 0;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/basis/btest.kv0000644001335200001440000000766410170364346020606 0ustar  cljanssusers
concat = 1
overlap = 0
eigvals = 0
state   = 0
so      = 1
atoms   = 1
petite  = 0
gpetite  = 1
values  = 1
extent  = 1
aoorthog = 1

shell = [3 3 3 3]

xmolecule = $:ico_d5

basislist = [
 "STO-2G"
 "STO-3G"
 "STO-3G*"
 "STO-6G"
 "MINI (Huzinaga)"
 "MINI (Scaled)"
 "MIDI (Huzinaga)"
 "DZ (Dunning)"
 "DZP (Dunning)"
 "DZP + Diffuse (Dunning)"
 "3-21G"
 "3-21G*"
 "3-21++G"
 "3-21++G*"
 "4-31G"
 "6-31G"
 "6-31G*"
 "6-31G**"
 "6-31+G*"
 "6-31++G"
 "6-31++G*"
 "6-31++G**"
 "6-311G"
 "6-311G*"
 "6-311G**"
 "6-311G(2df,2pd)"
 "6-311++G**"
 "6-311++G(2d,2p)"
 "6-311++G(3df,3pd)"
 "cc-pVDZ"
 "cc-pVTZ"
 "cc-pVQZ"
 "cc-pV5Z"
 "cc-pV6Z"
 "aug-cc-pVDZ"
 "aug-cc-pVTZ"
 "aug-cc-pVQZ"
 "aug-cc-pV5Z"
 "aug-cc-pV6Z"
 "cc-pCVDZ"
 "cc-pCVTZ"
 "cc-pCVQZ"
 "cc-pCV5Z"
 "aug-cc-pCVDZ"
 "aug-cc-pCVTZ"
 "aug-cc-pCVQZ"
 "aug-cc-pCV5Z"
 "NASA Ames ANO"
 "pc-0"
 "pc-1"
 "pc-2"
 "pc-3"
 "pc-4"
 "pc-0-aug"
 "pc-1-aug"
 "pc-2-aug"
 "pc-3-aug"
 "pc-4-aug"
 ]

h2o: (
  symmetry = c2v
  { atoms geometry } = {
    o  [ 0.0  0.0  0.0 ]
    h  [ 1.5  0.0  1.0 ]
    }
 )

he: (
  symmetry = c1
  { atoms geometry } = {
    he  [ 0.0  0.0  0.0 ]
    }
 )

h2: (
  symmetry = d2h
  { atoms geometry } = {
    h  [ 0.0  0.0   0.7 ]
    h  [ 0.0  0.0  -0.7 ]
    }
 )

ne: (
  symmetry = c1
  { atoms geometry } = {
    he  [ 0.0  0.0  0.0 ]
    }
 )

molecule = $:h2

test2 : [
 : (
   molecule = $:molecule
   %name = "foo"
   name = "STO-3G"
   %name = "6-31G**"
   %name = "aug-cc-pVTZ"
   %puream=yes
 )
]

concat1: (
   molecule = $:molecule
   name = "6-31G*"
)

concat2: (
   molecule = $:molecule
   name = "cc-pV6Z"
)

test : [
 : (
   molecule = $:molecule
   %name = "foo"
   %name = "STO-3G"
   %name = "6-31G*"
   name = "6-311G**"
   %name = "cc-pVDZ"
   %name = "aug-cc-pVDZ"
   %name = "cc-pVTZ"
   %name = "aug-cc-pVTZ"
   %puream=yes
 )
]

xtest: [
 : (
   molecule = $:molecule
   name = "STO-3G"
   )

 : (
   molecule = $:molecule
   name = "STO-3G"
   {element basis} = {
      C   "STO-2G"
     }
   )
 : (
   molecule = $:molecule
   basis = [ "STO-2G"
             "STO-3G"
             "STO-2G"
             "STO-3G"
             "STO-2G"
             ]
   )
 ]


basis: (
  hydrogen: "foo": [
    (type: [am = s]
            {exp               coef:0} = {
       1.307093214e+02   1.0
       }
    )
  ]
  carbon: "foo": [
    (type: [am = d]
            {exp               coef:0} = {
       1.307093214e+02   1.0
       }
    )
  ]
  nitrogen: "foo": [
    (type: [am = s]
            {exp               coef:0} = {
       1.307093214e+02   1.0
       }
    )
  ]
)

ico: (
  symmetry = ih
  angstrom=yes
  { atoms geometry } = {
       C      [     0.0000000000    0.0000000000    1.4000000000 ]
  }
)

ico_d5: (
  symmetry = d5d
  angstrom=yes
  { atoms geometry } = {
       C      [     0.0000000000    0.0000000000    1.4000000000 ]
       C      [     0.0000000000   -1.2521980674    0.6260990337 ]
  }
)

dodec: (
  symmetry = ih
  angstrom = yes
  { atoms geometry } = {
    C        [   1.2762577889    0.0000000000    1.6706431349 ]
  }
)

dodec_d5: (
  symmetry = d5d
  angstrom = yes
  { atoms geometry } = {
    C        [   0.0000000000    1.6300000000    0.3070000000 ]
    C        [   0.0000000000    1.0130000000    1.3130000000 ]
  }
)

bucky: (
  symmetry = ih
  angstrom = yes
  { atoms geometry } = {
       C      [    -1.2265000000    0.0000000000    3.3145000000 ]
  }
)

bucky_d5: (
  symmetry = d5d
  angstrom = yes
  { atoms geometry } = {
       C      [     0.0000000000   -1.2265000000    3.3145000000 ]
       C      [     0.0000000000   -2.4160714497    2.5793044120 ]
       C      [     0.6992125547    2.9469022060    1.8212857248 ]
       C      [     3.4642913133   -0.3675977940    0.5947857248 ]
  }
)

%
% Local Variables:
% mode: keyval
% End:
%
mpqc-2.3.1/src/lib/chemistry/qc/basis/cartiter.cc0000644001335200001440000001041307452522321021227 0ustar  cljanssusers//
// cartiter.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 

#include 
#include 
#include 

using namespace sc;

////////////////////////////////////////////////////////////////////////
// CartianIter

CartesianIter::CartesianIter(int l) :
  l_(l)
{
}

CartesianIter::~CartesianIter()
{
}

////////////////////////////////////////////////////////////////////////
// RedundantCartianIter

RedundantCartesianIter::RedundantCartesianIter(int l)
{
  l_ = l;
  axis_ = new int[l_];
}

RedundantCartesianIter::~RedundantCartesianIter()
{
  delete[] axis_;
}

////////////////////////////////////////////////////////////////////////
// RedundantCartianIter

RedundantCartesianSubIter::RedundantCartesianSubIter(int l)
{
  l_ = l;
  axis_ = new int[l_];
  zloc_ = new int[l_];
  yloc_ = new int[l_];
}

RedundantCartesianSubIter::~RedundantCartesianSubIter()
{
  delete[] axis_;
  delete[] zloc_;
  delete[] yloc_;
}

void
RedundantCartesianSubIter::start(int a, int b, int c)
{
  if (l_ != a + b + c) {
    ExEnv::err0() << indent
         << "RedundantCartesianSubIter::start: bad args\n";
    abort();
  }

  if (l_==0) {
    done_ = 1;
    return;
  } else {
    done_ = 0;
  }

  e_[0] = a;
  e_[1] = b;
  e_[2] = c;

  int ii=0;
  for (int i=0; i=0; j--) loc[j] = loc[j+1] + 1;
      return true;
    }
    else {
      maxloc = loc[i]-1;
    }
  }
  return false;
}

// This loops through all unique axis vectors that have a
// given total a, b, and c.  It is done by looping through
// all possible positions for z, then y, leaving x to be
// filled in.
void
RedundantCartesianSubIter::next()
{
  int currentz = 0;
  int currenty = 0;
  int nz = c();
  int ny = b();

  if (!::advance(l(),zloc_,nz)) {
    if (!::advance(l()-nz,yloc_,ny)) {
      done_ = 1;
      return;
    }
    else {
      for (int i=0; i=0; i--) {
    if (currentz
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_basis_cartiter_h
#define _chemistry_qc_basis_cartiter_h

#ifdef __GNUC__
#pragma interface
#endif

namespace sc {

/** CartesianIter gives the ordering of the Cartesian functions
    within a shell for the particular integrals specialization. */
class CartesianIter {
  protected:
    int a_;
    int b_;
    int c_;
    int l_;
    int bfn_;

  public:
    /// Initialize an iterator for the given angular momentum.
    CartesianIter(int l);
    virtual ~CartesianIter();

    /// Start the iteration.
    virtual void start() =0;
    /// Move to the next Cartesian function.
    virtual void next() =0;
    /// Returns nonzero if the iterator currently hold valid data.
    virtual operator int() =0;

    /// Returns the number of Cartesian functions.
    int n() { return ((l_>=0)?((((l_)+2)*((l_)+1))>>1):0); }
    /// Returns the exponent of x.
    int a() { return a_; }
    /// Returns the exponent of y.
    int b() { return b_; }
    /// Returns the exponent of z.
    int c() { return c_; }
    /// Returns the angular momentum.
    int l() { return l_; }
    /// Returns a() if i==0, b() if i==1, and c() if i==2.
    int l(int i) { return i ? (i==1 ? b_ : c_) : a_; }
    /** Returns the number of the current basis function within the shell.
        This starts at 0 and sequentially increases as next() is called. */
    int bfn() { return bfn_; }
};

/** RedundantCartesianIter objects loop through all possible combinations
    of a given number of axes.  This is used to compute the transformation
    matrices that maps a set of Cartesian functions to another set of
    Cartesian functions in a rotated coordinate system. */
class RedundantCartesianIter {
  private:
    int done_;
    int l_;
    int *axis_;

  public:
    /// Create a object for the given angular momentum.
    RedundantCartesianIter(int l);
    virtual ~RedundantCartesianIter();

    /// Return the current Cartesian basis function number.
    virtual int bfn() =0;

    /// Initialize the iterator.
    void start();
    /// Move to the next combination of axes.
    void next();
    /// Returns nonzero if the iterator currently hold valid data.
    operator int() { return !done_; }

    /// The current exponent of x.
    int a();
    /// The current exponent of y.
    int b();
    /// The current exponent of z.
    int c();
    /// The angular momentum.
    int l() { return l_; }
    /// Returns a() if i==0, b() if i==1, and c() if i==2.
    int l(int i);
    /// Return the i'th axis.
    int axis(int i) { return axis_[i]; }
};

inline void
RedundantCartesianIter::start()
{
  if (l_==0)
    done_ = 1;
  else
    done_ = 0;

  for (int i=0; i
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

using namespace sc;

DerivCenters::DerivCenters()
{
  clear();
}

void
DerivCenters::clear()
{
  ncenter_ = 0;
  omitted_center_ = -1;
  omitted_atom_ = -1;
}

void
DerivCenters::add_center(int center, int atom)
{
  center_[ncenter_] = center;
  atom_[ncenter_] = atom;
  ncenter_++;
}

void
DerivCenters::add_omitted(int center, int atom)
{
  omitted_center_ = center;
  omitted_atom_ = atom;
}

void
DerivCenters::add_center(int center, const Ref &b, int shell)
{
  add_center(center, b->shell_to_center(shell));
}

void
DerivCenters::add_omitted(int center, const Ref &b, int shell)
{
  add_omitted(center, b->shell_to_center(shell));
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/basis/dercent.h0000644001335200001440000000721610261424601020701 0ustar  cljanssusers//
// dercent.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma interface
#endif

#ifndef _chemistry_qc_basis_dercent_h
#define _chemistry_qc_basis_dercent_h

#include 

namespace sc {

/** DerivCenters keeps track the centers that
    derivatives are taken with respect to. */
class DerivCenters {
  private:
    int center_[4];
    int atom_[4];
    int ncenter_;
    int omitted_center_;
    int omitted_atom_;
  public:
    /// Construct a new, empty DerivCenters object.
    DerivCenters();

    /// @name Routines to Modify DerivCenters
    //@{
    /// Clear the list of centers.
    void clear();
    /** Add a center using a basis set and the shell number.
     * @param center The center number (between 0 and 3 inclusive).
     * @param bs     The basis set for this center.
     * @param shell  The shell number for this center.
     */
    void add_center(int center, const Ref &bs, int shell);
    /** Add a center using the atom number.
     * @param center The center number (between 0 and 3 inclusive).
     * @param atom   The center within a GaussianBasisSet.
     */
    void add_center(int center, int atom);
    /** Add the omitted center using a basis set and the shell number.
     * @param center The center number (between 0 and 3 inclusive).
     * @param bs     The basis set for this center.
     * @param shell  The shell number for this center.
     */
    void add_omitted(int center, const Ref &bs, int shell);
    /** Add the omitted center using the atom number.
     * @param center The center number (between 0 and 3 inclusive).
     * @param atom   The center within a GaussianBasisSet.
     */
    void add_omitted(int center, int atom);
    //@}

    /// @name Routines to Query DerivCenters
    //@{
    /// The number of centers for which derivatives have been computed.
    int n() const { return ncenter_; }
    /** @param i The computed center index (between 0 and n() - 1, inclusive).
     *  @return The center number (between 0 and 3, inclusive).
     */
    int center(int i) const { return center_[i]; }
    /** @param i The computed center index (between 0 and n() - 1, inclusive).
     *  @return The atom number.
     */
    int atom(int i) const { return atom_[i]; }
    /** @return 1 if there is an omitted center, otherwise 0.
     */
    int has_omitted_center() const { return omitted_center_ >= 0; }
    /** @return The center for which integrals where not computed.
     */
    int omitted_center() const { return omitted_center_; }
    /** @return The atom that is omitted from the integral buffer.
     */
    int omitted_atom() const { return omitted_atom_; }
    //}@
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/basis/distshpair.cc0000644001335200001440000002126110264574042021571 0ustar  cljanssusers//
// distsh.cc
// based on: mbpt/distsh.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Ida Nielsen 
// Updated: Edward Valeev 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 
#include 

using namespace std;
using namespace sc;

// Defining REVERSE_ORDERING does the small tasks first.  This would give
// poorer load balancing and it included only for debugging (in particular,
// for stressing MPI libraries up front instead of at the end of a run).
#undef REVERSE_ORDERING

/////////////////////////////////////////////////////////////////
// Function iquicksort performs a quick sort (larger -> smaller) 
// of the integer data in item by the integer indices in index;
// data in item remain unchanged
/////////////////////////////////////////////////////////////////
static void
iqs(int *item,int *index,int left,int right)
{
  register int i,j;
  int x,y;
 
  i=left; j=right;
  x=item[index[(left+right)/2]];
 
  do {
    while(item[index[i]]>x && iitem[index[j]] && j>left) j--;
 
    if (i<=j) {
      if (item[index[i]] != item[index[j]]) {
        y=index[i];
        index[i]=index[j];
        index[j]=y;
        }
      i++; j--;
      }
    } while(i<=j);
       
  if (left & msg,
			     int nthread, int mythread,
			     const Ref & lock,
			     const Ref & bs1, const Ref & bs2,
			     bool dynamic, SharedData *shared):
  msg_(msg),
  nthread_(nthread),
  mythread_(mythread),
  lock_(lock),
  bs1_(bs1), bs2_(bs2),
  task_dynamic_(dynamic),
  thread_dynamic_(false),
  cost_(0),
  Svec_(0),
  Rvec_(0),
  Ivec_(0),
  shared_(shared)
{
  ncpu_ = nthread_*msg->n();
  ncpu_less_0_ = nthread_*(msg->n()-1);

  // Cannot do dynamic load balancing if there's only 1 task
  if (msg->n() == 1) {
    task_dynamic_ = false;
    if (dynamic && shared_ != 0) thread_dynamic_ = true;
    }
  debug_ = 0;
  print_percent_ = 10;
  bs1_eq_bs2_ = (bs1_ == bs2_);
  req_type_ = 18101;
  ans_type_ = 18102;

  // Only for static case with different basis sets
  if (!bs1_eq_bs2_) {
    int nsh2 = bs2_->nshell();
    incS_ = ncpu_/nsh2;
    incR_ = ncpu_%nsh2;
  }

  init();
}

DistShellPair::~DistShellPair()
{
  delete[] cost_;
  delete[] Svec_;
  delete[] Rvec_;
  delete[] Ivec_;
}

void
DistShellPair::init()
{
  long int nsh1 = bs1_->nshell();
  long int nsh2 = bs2_->nshell();
  long int nshpairs = (bs1_eq_bs2_ ? (nsh1*(nsh1+1))/2 : nsh1*nsh2);

  if (task_dynamic_ || thread_dynamic_) {
    ntask_ = nshpairs;
    init_dynamic_work();
    }
  else {
    ntask_ = nshpairs/ncpu_;
    // Compute starting S_ and R_ for this thread
    if (bs1_eq_bs2_) {
      // This is a slightly nonobvious computation of S_ and R_ from SR = msg_->me()*nthread_ + mythread_
      // when bs1_eq_bs2 == true
      S_ = 0;
      R_ = msg_->me()*nthread_ + mythread_;
      while (R_ > S_) {
        S_++;
        R_ = R_ - S_;
        }
      }
    else {
      // Things are simple when basis sets are different
      long int absthreadindex = msg_->me()*nthread_ + mythread_;
      S_ = absthreadindex/nsh2;
      R_ = absthreadindex%nsh2;
      }
    }

  current_shellpair_ = 0;
  set_print_percent(print_percent_);
}

void
DistShellPair::init_dynamic_work()
{
  // initialize work arrays
  int S,R,index;
  int nsh1 = bs1_->nshell();
  int nsh2 = bs2_->nshell();
  delete[] cost_;
  delete[] Svec_;
  delete[] Rvec_;
  delete[] Ivec_;
  cost_ = new int[ntask_];
  Svec_ = new int[ntask_];
  Rvec_ = new int[ntask_];
  Ivec_ = new int[ntask_];
  index = 0;
  for (S=0; Sshell(S).nfunction() * bs2_->shell(R).nfunction() *
	            bs1_->shell(S).nprimitive() * bs2_->shell(R).nprimitive();
#ifdef REVERSE_ORDERING
      cost_[index] = - cost[index];
#endif
      Svec_[index] = S;
      Rvec_[index] = R;
      Ivec_[index] = index;
      index++;
    }
  }

  // sort work
  iquicksort(cost_, Ivec_, ntask_);
  if (debug_ > 1) {
    ExEnv::outn() << "costs of shell pairs" << endl;
    for (index=0; indexrecvt(req_type_,&node,1);
    int SR[2];
    if (current_shellpair_ < ntask_) {
      SR[0] = Svec_[Ivec_[current_shellpair_]];
      SR[1] = Rvec_[Ivec_[current_shellpair_]];
      msg_->sendt(node,ans_type_,SR,2);
      if (current_shellpair_%print_interval_ == 0) {
        ExEnv::outn() << indent
                      << scprintf("sent shell pair (%3d %3d) to %3d, %6.3f%% complete",
                                  SR[0],SR[1],node,(double)current_shellpair_*100.0/nreq)
                      << " (" << current_shellpair_ << " of " << ntask_ << ")"
                      << endl;
      }
      current_shellpair_++;
    }
    else {
      SR[0] = -1;
      SR[1] = -1;
      msg_->sendt(node,ans_type_,SR,2);
      if (current_shellpair_%print_interval_ == 0) {
        ExEnv::outn() << indent
		     << scprintf("sent no more tasks message to %3d, %6.3f%% complete",
				 node,(double)current_shellpair_*100.0/nreq)
		     << endl;
      }
      current_shellpair_++;
    }
    nreq_left--;
  }

  if (debug_) {
    ExEnv::outn() << "all requests processed" << endl;
  }
}

int
DistShellPair::get_task(int &S, int &R)
{
  if (task_dynamic_) { // dynamic load balancing
    int me = msg_->me();
    if (me == 0) {
      if (mythread_ == 0) serve_tasks();
      return 0;
    }
    else {
      int SR[2];
      
      lock_->lock();
      msg_->sendt(0,req_type_,&me,1);
      msg_->recvt(ans_type_,SR,2);
      lock_->unlock();

      S = SR[0];
      R = SR[1];
      if (S == -1) return 0;
    }
  }
  else if (thread_dynamic_) {
    long my_shellpair;
    lock_->lock();
    my_shellpair = shared_->shellpair_++;
    lock_->unlock();
    if (my_shellpair < ntask_) {
      S = Svec_[Ivec_[my_shellpair]];
      R = Rvec_[Ivec_[my_shellpair]];
      }
    else {
      S = R = -1;
      return 0;
      }
  }
  else { // static load balancing
    int nsh1 = bs1_->nshell();
    int nsh2 = bs2_->nshell();
    if (S_ >= nsh1 || R_ >= nsh2) return 0;
    S = S_;
    R = R_;
    // advance to the next S_, R_
    if (bs1_eq_bs2_) {
      R_ += ncpu_;
      while (R_ > S_) {
	S_++;
	R_ = R_ - S_;
      }
    }
    else {
      S_ += incS_;
      R_ += incR_;
      if (R_ >= nsh2) {	S_++;
	R_ -= nsh2;
      }
    }
    if (current_shellpair_%print_interval_ == 0) {
      if (mythread_ == 0 && msg_->me() == 0) {
        ExEnv::outn() << indent 
		     << scprintf("  working on shell pair (%3d %3d), %6.3f%% complete",
				 S,R,((double)current_shellpair_*100.0)/ntask_)
                     << " (" << current_shellpair_ << " of " << ntask_ << ")"
		     << endl;
      }
    }
    current_shellpair_++;
  }
  return 1;
}

void
DistShellPair::set_print_percent(double pi)
{
  print_percent_ = pi;
  double print_interval = (double) print_percent_ * ntask_ / 100;
  print_interval_ = (long int)floor(print_interval + 0.5);
  if (print_interval_ < 1)
    print_interval_ = 1;
}

////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/basis/distshpair.h0000644001335200001440000001016210264574060021431 0ustar  cljanssusers//
// distshpair.h
// based on mbpt/distsh.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Ida Nielsen 
// Updated: Edward Valeev 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_basis_distshpair_h
#define _chemistry_qc_basis_distshpair_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 
#include 
#include 

using namespace sc;

namespace sc {

/// Distributes shell pairs either statically or dynamically.
class DistShellPair {
  public:
    /** This is used to store data that must be shared between all
     * cooperating shell pairs.
     */
     class SharedData {
       public:
         volatile long int shellpair_;
         /// Construct and initialize.
         SharedData() { init(); }
         /** If this will be used to iterate through the shells again,
          * then init must be called.
          */
         void init() { shellpair_ = 0; }
     };
  private:
    Ref msg_;
    int nthread_;
    Ref lock_;
    Ref bs1_;
    Ref bs2_;
    bool bs1_eq_bs2_;
    bool task_dynamic_;
    bool thread_dynamic_;
    int debug_;
    // How often updates are printed (i.e. every 10% of total work)
    double print_percent_;
    SharedData *shared_;

    // Number of tasks handled by thread 0 in task 0:
    // if dynamic == true : it will distribute all of them
    // if dynamic == false : it will handle its share
    long int ntask_;
    // Print period
    long int print_interval_;
    // Index of the next task to be served
    long int current_shellpair_;

    // for dynamic load balancing
    int req_type_;
    int ans_type_;
    int ncpu_less_0_;
    void serve_tasks();

    // for static load balancing
    int S_, R_;          // NOTE: S is in bs1, R is in bs2
    int ncpu_;
    int incS_, incR_;
    int mythread_;

    // sorted work for dynamic load balancing
    int *cost_;
    int *Svec_;
    int *Rvec_;
    int *Ivec_;

    void init_dynamic_work();
  public:
    /** The DistShellPair class is used to distribute shell pair indices among tasks.

        Both static (round-robin) and dynamic methods are supported. */
    DistShellPair(const Ref &, int nthread, int mythread,
                  const Ref& lock,
                  const Ref& bs1, const Ref& bs2,
		  bool dynamic, SharedData *shared = 0);
    ~DistShellPair();
    /// Resets to the first shell pair.
    void init();
    /// How much stuff to print out.
    void set_debug(int d) { debug_ = d; }
    /// How often to print status from node 0.
    void set_print_percent(double p);
    /** Puts the current PQ shell pair into P and Q and returns 1.
        When there are no more shell pairs to be processed by this processor,
        0 is returned.  Once we start doing get_tasks, we have to go to the
        end if dynamic load balancing is used.

        P belongs to bs1, and Q belongs to bs2. If (bs1 == bs2) then
        P is greater or equal to Q. */
    int get_task(int &P, int &Q);
};

}

#endif

// //////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/basis/extent.cc0000644001335200001440000001310107551144015020716 0ustar  cljanssusers//
// extent.cc
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 

using namespace std;
using namespace sc;

ShellExtent::ShellExtent()
{
  contributing_shells_ = 0;
  n_[0] = n_[1] = n_[2] = 0;
}

ShellExtent::~ShellExtent()
{
  delete[] contributing_shells_;
}

std::vector &
ShellExtent::data(int x, int y, int z)
{
  if (x>=n_[0] || y>=n_[1] || z>= n_[2] || x<0 || y<0 || z<0) {
      ExEnv::outn() << "ShellExtent::data: out of bounds" << endl;
      abort();
    }
  return contributing_shells_[z + n_[2]*(y + n_[1]*x)];
}

std::vector &
ShellExtent::data(int *b)
{
  return data(b[0],b[1],b[2]);
}

double
ShellExtent::distance(double loc, int axis, int origin, int point)
{
  if (point < origin)
      return loc - (lower_[axis]+resolution_*(point+1));
  else if (point == origin)
      return 0.0;
  else
      return loc - (lower_[axis]+resolution_*point);
}

void
ShellExtent::init(const Ref&gbs,
                  double resolution, double tolerance)
{
  int i,j,k,l,m,n;

  Ref mol = gbs->molecule();
  resolution_ = resolution;

  delete[] contributing_shells_;
  n_[0] = n_[1] = n_[2] = 0;
  for (i=0; i<3; i++) lower_[i] = 0.0;
  contributing_shells_ = 0;
  if (mol->natom() == 0) return;

  double upper[3];

  for (i=0; i<3; i++) upper[i] = lower_[i] = mol->r(0,i);

  for (i=0; inatom(); i++) {
      for (j=0; jnshell_on_center(i); j++) {
          double r = gbs->shell(gbs->shell_on_center(i, j)).extent(tolerance);
          for (k=0; k<3; k++) {
              if (lower_[k]>mol->r(i,k)-r) lower_[k] = mol->r(i,k)-r;
              if (upper [k]r(i,k)+r) upper [k] = mol->r(i,k)+r;
            }
        }
    }

  for (i=0; i<3; i++) {
      double l;
      l = upper[i]-lower_[i];
      n_[i] = int(l/resolution_);
      if (n_[i]*resolution_ + lower_[i] < upper[i]) n_[i]++;
    }

  contributing_shells_ = new std::vector[n_[0]*n_[1]*n_[2]];

  for (i=0; inatom(); i++) {
      //ExEnv::outn() << indent << "working on atom " << i << endl;
      //ExEnv::outn() << incindent;
      for (j=0; jnshell_on_center(i); j++) {
          int ishell = gbs->shell_on_center(i,j);
          const GaussianShell &shell = gbs->shell(ishell);
          double r = shell.extent(tolerance);
          int ir = int(r/resolution_);
          if (ir*resolution_ < r) ir++;
          int atom_block[3];
          for (l=0; l<3; l++) {
              atom_block[l] = int((mol->r(i,l)-lower_[l])/resolution_);
            }
          int block[3];
          //ExEnv::outn() << indent << "working on shell " << ishell << endl;
          //ExEnv::outn() << incindent;
          for (k=atom_block[0]-ir; k<=atom_block[0]+ir; k++) {
              block[0] = k;
              for (l=atom_block[1]-ir; l<=atom_block[1]+ir; l++) {
                  block[1] = l;
                  for (m=atom_block[2]-ir; m<=atom_block[2]+ir; m++) {
                      block[2] = m;
                      //ExEnv::outn() << indent
                      //     << "working on block " << block[0]
                      //     << " " << block[1]
                      //     << " " << block[2] << endl;
                      // find the distance to the atom from this block
                      double dist = 0.0;
                      for (n=0; n<3; n++) {
                          double r
                              = distance(mol->r(i,n),n,atom_block[n],block[n]);
                          dist += r*r;
                        }
                      dist = sqrt(dist);
                      double bound = shell.monobound(dist);
                      //ExEnv::outn() << indent
                      //     << "dist = " << dist
                      //     << " bound = " << bound << endl;
                      if (bound < tolerance) continue;
                      data(block).push_back(ExtentData(ishell, bound));
                    }
                }
            }
          //ExEnv::outn() << decindent;
        }
      //ExEnv::outn() << decindent;
    }
}

const std::vector &
ShellExtent::contributing_shells(double x, double y, double z)
{
  int i, block[3];
  block[0] = int((x-lower_[0])/resolution_);
  block[1] = int((y-lower_[1])/resolution_);
  block[2] = int((z-lower_[2])/resolution_);
  for (i=0; i<3; i++) {
      if (block[i] < 0 || block[i] >= n_[i]) return null_;
    }
  return data(block);
}

void
ShellExtent::print(ostream &o)
{
  int i,j,k,l;

  o
    << indent << "ShellExent:" << endl;

  o << incindent;

  o
    << indent << "n = " << n_[0] << " " << n_[1] << " " << n_[2] << endl;;

  o << indent << "resolution = " << resolution_ << endl;

  o << indent
    << "lower = " << lower_[0]
    << " " << lower_[1]
    << " " << lower_[2] << endl;;

  o << indent
    << "upper = " << lower_[0] + n_[0] * resolution_
    << " " << lower_[1] + n_[1] * resolution_
    << " " << lower_[2] + n_[2] * resolution_ << endl;;

  for (i=0; i &d = data(i,j,k);
              if (d.size()) {
                  o << indent
                       << i << " " << j << " " << k << ":" << endl;
                  for (l=0; l

#include 
#include 

namespace sc {

struct ExtentData {
    int shell;
    double bound;
    ExtentData() {}
    ExtentData(int s, double b): shell(s), bound(b) {}
};

class ShellExtent: public RefCount {
    double lower_[3];
    double resolution_;
    int n_[3];
    std::vector *contributing_shells_;
    std::vector null_;

    std::vector &data(int *b);
    double distance(double loc, int axis, int origin, int point);
    std::vector &data(int x, int y, int z);
  public:
    ShellExtent();
    ~ShellExtent();
    void init(const Ref&,
              double resolution = 1.0, double tolerance = DBL_EPSILON);
    /** Returns the shells that are nonzero at coordinates x, y, z.
        The shells numbers are in ascending order. */
    const std::vector &contributing_shells(int x, int y, int z)
        { return data(x,y,z); }
    const std::vector &contributing_shells(double x, double y, double z);
    void print(std::ostream &o = ExEnv::out0());
    const int *n() const { return n_; }
    int n(int ixyz) const { return n_[ixyz]; }
    double lower(int ixyz) const { return lower_[ixyz]; }
    double upper(int ixyz) const { return resolution_*n_[ixyz] + lower_[ixyz]; }
    double resolution() const { return resolution_; }
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/basis/f77sym.in0000644001335200001440000000002407333615135020570 0ustar  cljanssusers
#define F77_DGESVD
mpqc-2.3.1/src/lib/chemistry/qc/basis/files.cc0000644001335200001440000001326707452522321020526 0ustar  cljanssusers//
// files.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 
#include 

#include 
#ifdef HAVE_SSTREAM
#  include 
#else
#  include 
#endif

#include 

#include 
#include 
#include 

using namespace std;
using namespace sc;

BasisFileSet::BasisFileSet(const Ref& keyval)
{
  nbasissets_ = 0;
  basissets_ = 0;

  dir_[0] = keyval->pcharvalue("basisdir");
  dir_[1] = getenv("SCLIBDIR");
  if (dir_[1]) {
      char *tmp = strchr(dir_[1],'=');
      if (!tmp) tmp = dir_[1];
      else tmp = &tmp[1];
      dir_[1] = strcpy(new char[strlen(tmp)+6+1], tmp);
      strcat(dir_[1], "/basis");
    }
  else {
      struct stat sb;
      const char *bdir = SCDATADIR "/basis";
#ifdef SRC_SCLIBDIR
      if (stat(bdir, &sb) != 0) {
          bdir = SRC_SCLIBDIR "/basis";
        }
#endif
      dir_[1] = strcpy(new char[strlen(bdir)+1], bdir);
    }
}

BasisFileSet::~BasisFileSet()
{
  int i;
  for (i=0; i
BasisFileSet::keyval(const Ref &keyval, const char *basisname)
{
  int i;

  // check if the basisname has already been located
  for (i=0; i= 'A' && basisname[i] <= 'Z') {
          filename[i] = tolower(basisname[i]);
        }
      else if (basisname[i] == ','
               || basisname[i] == ' ') {
          filename[i] = '_';
        }
      else if (basisname[i] == '+') {
          filename[i] = 'P';
        }
      else if (basisname[i] == '*') {
          filename[i] = 'S';
        }
      else if (basisname[i] == '(') {
          filename[i] = 'L';
        }
      else if (basisname[i] == ')') {
          filename[i] = 'R';
        }
      else {
          filename[i] = basisname[i];
        }
    }
  filename[i] = '\0';

  Ref grp = MessageGrp::get_default_messagegrp();

  // find the basis file
  Ref newkeyval(keyval);
  for (i=0; i<2; i++) {
      if (!dir_[i]) continue;
      if (grp->me() == 0) {
          char *path = new char[strlen(dir_[i]) + strlen(filename) + 5];
          strcpy(path, dir_[i]);
          strcat(path, "/");
          strcat(path, filename);
          strcat(path, ".kv");

          // test to see if the file can be opened read only.
          ifstream is(path);
          if (is.good()) {
              int status = 1;
              ExEnv::out0() << indent << "Reading file " << path << "." << endl;
              grp->bcast(status);
#ifdef HAVE_SSTREAM
              ostringstream ostrs;
#else
              ostrstream ostrs;
#endif
              is >> ostrs.rdbuf();
#ifdef HAVE_SSTREAM
              int n = 1 + strlen(ostrs.str().c_str());
              char *in_char_array = strcpy(new char[n],ostrs.str().c_str());
#else
              ostrs << ends;
              char *in_char_array = ostrs.str();
              int n = ostrs.pcount();
#endif
              grp->bcast(n);
              grp->bcast(in_char_array, n);
              Ref parsedkv = new ParsedKeyVal;
              parsedkv->parse_string(in_char_array);
              delete[] in_char_array;
              Ref libkeyval = parsedkv.pointer();
              newkeyval = new AggregateKeyVal(keyval,libkeyval);
              delete[] path;
              break;
            }
          else {
              int status = 0;
              grp->bcast(status);
            }
          delete[] path;
        }
      else {
          int status;
          grp->bcast(status);
          if (status) {
              int n;
              grp->bcast(n);
              char *in_char_array = new char[n];
              grp->bcast(in_char_array, n);
              Ref parsedkv = new ParsedKeyVal;
              parsedkv->parse_string(in_char_array);
              delete[] in_char_array;
              Ref libkeyval = parsedkv.pointer();
              newkeyval = new AggregateKeyVal(keyval,libkeyval);
              break;
            }
        }
    }

  // add the current basis set to basissets_
  char **newbasissets = new char*[nbasissets_+1];
  for (i=0; i
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_basis_h
#define _chemistry_qc_basis_h

#include 

namespace sc {

class BasisFileSet {
  private:
    char *dir_[2];
    char **basissets_;
    int nbasissets_;
  public:
    BasisFileSet(const Ref&);
    ~BasisFileSet();
    Ref keyval(const Ref&, const char *name);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/basis/gaussbas.cc0000644001335200001440000010420410217327310021216 0ustar  cljanssusers//
// gaussbas.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 

#include 
#ifdef HAVE_SSTREAM
#  include 
#else
#  include 
#endif

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

static ClassDesc GaussianBasisSet_cd(
  typeid(GaussianBasisSet),"GaussianBasisSet",3,"public SavableState",
  0, create, create);

static bool
skip_atom(bool skip_ghosts, bool include_q,
          const Ref &mol, int iatom)
{
  if (skip_ghosts && mol->charge(iatom) == 0.0) return true;
  // charges do not have basis functions
  if (!include_q && mol->atom_symbol(iatom) == "Q") return true;
  return false;
}

GaussianBasisSet::GaussianBasisSet(const Ref&topkeyval)
{
  molecule_ << topkeyval->describedclassvalue("molecule");
  if (molecule_.null()) {
      ExEnv::err0() << indent << "GaussianBasisSet: no \"molecule\"\n";
      abort();
    }

  // see if the user requests pure am or cartesian functions
  int pure;
  pure = topkeyval->booleanvalue("puream");
  if (topkeyval->error() != KeyVal::OK) pure = -1;

  // construct a keyval that contains the basis library
  Ref keyval;

  if (topkeyval->exists("basisfiles")) {
      Ref grp = MessageGrp::get_default_messagegrp();
      Ref parsedkv = new ParsedKeyVal();
      char *in_char_array;
      if (grp->me() == 0) {
#ifdef HAVE_SSTREAM
          ostringstream ostrs;
#else
          ostrstream ostrs;
#endif
          // Look at the basisdir and basisfiles variables to find out what
          // basis set files are to be read in.  The files are read on node
          // 0 only.
          ParsedKeyVal::cat_files("basis",topkeyval,ostrs);
#ifdef HAVE_SSTREAM
          int n = 1 + strlen(ostrs.str().c_str());
          in_char_array = strcpy(new char[n],ostrs.str().c_str());
#else
          ostrs << ends;
          in_char_array = ostrs.str();
          int n = ostrs.pcount();
#endif
          grp->bcast(n);
          grp->bcast(in_char_array, n);
        }
      else {
          int n;
          grp->bcast(n);
          in_char_array = new char[n];
          grp->bcast(in_char_array, n);
        }
      parsedkv->parse_string(in_char_array);
      delete[] in_char_array;
      Ref libkeyval = parsedkv.pointer();
      keyval = new AggregateKeyVal(topkeyval,libkeyval);
    }
  else {
      keyval = topkeyval;
    }

  // if there isn't a matrixkit in the input, init2() will assign the
  // default matrixkit
  matrixkit_ << keyval->describedclassvalue("matrixkit");
  
  // Bases keeps track of what basis set data bases have already
  // been read in.  It also handles the conversion of basis
  // names to file names.
  BasisFileSet bases(keyval);
  init(molecule_,keyval,bases,1,pure);
}

GaussianBasisSet::GaussianBasisSet(UnitType)
{
  molecule_ = new Molecule;
  molecule_->add_atom(molecule()->atominfo()->string_to_Z("Q"),
                      0.0, 0.0, 0.0, // xyz
                      "dummy",       // label
                      0.0,           // no mass
                      1, 0.0         // no charge
      );
  name_ = new_string("Unit");
  label_ = new_string(name_);
  shell_ = new GaussianShell*[1];

  double *exp = new double[1];
  int *am = new int[1];
  int *pure = new int[1];
  double **c = new double*[1];
  *c = new double[1];
  exp[0] = 0.0;
  am[0] = 0;
  pure[0] = 0;
  c[0][0] = 1.0;
  shell_[0] = new GaussianShell(1,1,exp,am,pure,c,
                                GaussianShell::Unnormalized,
                                false);

  ncenter_ = 1;
  nshell_ = 1;
  center_to_nshell_.push_back(1);
  init2(0,1);
}

GaussianBasisSet::GaussianBasisSet(const GaussianBasisSet& gbs) :
  molecule_(gbs.molecule_),
  matrixkit_(gbs.matrixkit_),
  basisdim_(gbs.basisdim_),
  ncenter_(gbs.ncenter_),
  nshell_(gbs.nshell_)
{
  int i,j;
  
  name_ = new_string(gbs.name_);
  label_ = new_string(gbs.label_);

  center_to_nshell_.resize(ncenter_);
  for (i=0; i < ncenter_; i++) {
      center_to_nshell_[i] = gbs.center_to_nshell_[i];
    }
  
  shell_ = new GaussianShell*[nshell_];
  for (i=0; i& molecule,
                                   const Ref& matrixkit,
                                   const RefSCDimension& basisdim,
				   const int ncenter,
                                   const int nshell,
                                   GaussianShell** shell,
                                   const std::vector& center_to_nshell) :
  molecule_(molecule),
  matrixkit_(matrixkit),
  basisdim_(basisdim),
  ncenter_(ncenter),
  nshell_(nshell),
  shell_(shell),
  center_to_nshell_(center_to_nshell)
{
  name_ = new_string(name);
  label_ = new_string(label);
  
  init2();
}

Ref
GaussianBasisSet::operator+(const Ref& B)
{
  GaussianBasisSet* b = B.pointer();
  if (molecule_.pointer() != b->molecule_.pointer())
    throw std::runtime_error("GaussianBasisSet::concatenate -- cannot concatenate basis sets, molecules are different");

  Ref molecule = molecule_;
  Ref matrixkit = matrixkit_;
  const int ncenter = ncenter_;
  const int nshell = nshell_ + b->nshell_;
  std::vector center_to_nshell(ncenter);

  GaussianShell** shell = new GaussianShell*[nshell];
  int* func_per_shell = new int[nshell];

  for(int c=0; ccenter_to_nshell_[c];
    int ns = ns1+ns2;
    int s1off = center_to_shell_[c];
    int s2off = b->center_to_shell_[c];
    int soff = s1off + s2off;
    center_to_nshell[c] = ns;

    for (int i=0; ishell_[s2off + i - ns1];

      int nc=gsi->ncontraction();
      int np=gsi->nprimitive();
      func_per_shell[soff + i] = gsi->nfunction();

      int *ams = new int[nc];
      int *pure = new int[nc];
      double *exps = new double[np];
      double **coefs = new double*[nc];
      
      for (int j=0; j < nc; j++) {
        ams[j] = gsi->am(j);
        pure[j] = gsi->is_pure(j);
        coefs[j] = new double[np];
        for (int k=0; k < np; k++)
          coefs[j][k] = gsi->coefficient_unnorm(j,k);
      }
      
      for (int j=0; j < np; j++)
        exps[j] = gsi->exponent(j);
      
      shell[soff + i] = new GaussianShell(nc, np, exps, ams, pure, coefs,
                                          GaussianShell::Unnormalized);
    }
  }

  int nbas = nbasis() + b->nbasis();
  RefSCDimension basisdim
      = new SCDimension(nbas, nshell, func_per_shell, "basis set dimension");

  const char* A_name = name();
  const char* B_name = B->name();
  const char* AplusB_name = 0;
  if (!A_name && !B_name) {
    ostringstream oss;
    oss << "[" << A_name << "]+[" << B_name << "]";
    std::string tmpname = oss.str();
    AplusB_name = strcpy(new char[tmpname.size()+1],tmpname.c_str());
  }
  const char* AplusB_label = 0;
  if (AplusB_name) {
    AplusB_label = AplusB_name;
  }
  else {
    ostringstream oss;
    const char* A_label = label();
    const char* B_label = B->label();
    oss << "[" << A_label << "]+[" << B_label << "]";
    std::string tmpname = oss.str();
    AplusB_label = strcpy(new char[tmpname.size()+1],tmpname.c_str());
  }
  Ref AplusB
      = new GaussianBasisSet(AplusB_name, AplusB_label, molecule,
                             matrixkit, basisdim, ncenter,
                             nshell, shell, center_to_nshell);

  delete[] func_per_shell;
  delete[] AplusB_name;
  if (AplusB_name != AplusB_label)
    delete[] AplusB_label;

  return AplusB;
}

GaussianBasisSet::GaussianBasisSet(StateIn&s):
  SavableState(s)
{
  matrixkit_ = SCMatrixKit::default_matrixkit();

  if (s.version(::class_desc()) < 3) {
      // read the duplicate length saved in older versions
      int junk;
      s.get(junk);
    }
  s.get(center_to_nshell_);

  molecule_ << SavableState::restore_state(s);
  basisdim_ << SavableState::restore_state(s);


  ncenter_ = center_to_nshell_.size();
  s.getstring(name_);
  s.getstring(label_);

  nshell_ = 0;
  int i;
  for (i=0; isave_object_state(s);
    }
}

void
GaussianBasisSet::init(Ref&molecule,
                       Ref&keyval,
                       BasisFileSet& bases,
                       int have_userkeyval,
                       int pur)
{
  int pure, havepure;
  pure = pur;
  if (pur == -1) {
      havepure = 0;
    }
  else {
      havepure = 1;
    }

  int skip_ghosts = keyval->booleanvalue("skip_ghosts");
  bool missing_ok = keyval->booleanvalue("missing_ok");
  bool include_q = keyval->booleanvalue("include_q");

  name_ = keyval->pcharvalue("name");
  int have_custom, nelement;

  if (keyval->exists("basis")) {
      have_custom = 1;
      nelement = keyval->count("element");
    }
  else {
      have_custom = 0;
      nelement = 0;
      if (!name_) {
          ExEnv::err0() << indent
               << "GaussianBasisSet: No name given for basis set\n";
          abort();
        }
    }

  // Construct label_
  if (name_)
    label_ = new_string(name_);
  else {
    if (have_custom) {
      ostringstream oss;
      Ref atominfo = molecule->atominfo();
      // If element is given then construct label_ using element symbol and basis name
      // combinations, e.g. "{ [Fe S1] [Ni S2] [C aug-cc-pVDZ] }"
      if (nelement) {
        oss << "{ ";
        for(int e=0; epcharvalue("element", e);
          int Z = atominfo->string_to_Z(tmpelementname);
          std::string elemsymbol = atominfo->symbol(Z);
          char* basisname = keyval->pcharvalue("basis", e);
          oss << "[" << elemsymbol << " " << basisname << "] ";
        }
        oss << "}";
      }
      // If element is not given then construct label_ using basis names for each atom
      // e.g. "[ aug-cc-pVDZ cc-pVDZ cc-pVDZ ]"
      else {
        int natom = molecule->natom();
        oss << "[ ";
        for(int a=0; apcharvalue("basis", a);
          oss << basisname << " ";
        }
        oss << "]";
      }
      std::string label = oss.str();
      label_ = new char[label.size() + 1];
      strcpy(label_,label.c_str());
    }
  }


  // construct prefixes for each atom: :basis:::
  // and read in the shell
  nbasis_ = 0;
  int ishell = 0;
  ncenter_ = molecule->natom();
  int iatom;
  for (iatom=0; iatom < ncenter_; iatom++) {
      if (skip_atom(skip_ghosts,include_q,molecule,iatom)) continue;
      int Z = molecule->Z(iatom);
      // see if there is a specific basisname for this atom
      char* sbasisname = 0;
      if (have_custom && !nelement) {
          sbasisname = keyval->pcharvalue("basis",iatom);
        }
      else if (nelement) {
          int i;
          for (i=0; ipcharvalue("element", i);
              int tmpZ = molecule->atominfo()->string_to_Z(tmpelementname);
              if (tmpZ == Z) {
                  sbasisname = keyval->pcharvalue("basis", i);
                  break;
                }
              delete[] tmpelementname;
            }
        }
      if (!sbasisname) {
          if (!name_) {
              ExEnv::err0()
                  << indent << "GaussianBasisSet: no basis name for atom "
                  << iatom
                  << " (Z=" <atominfo()->name(Z) << ")"
                  << std::endl;
              abort();
            }
          sbasisname = strcpy(new char[strlen(name_)+1],name_);
        }
      std::string name(molecule->atominfo()->name(Z));
      ishell += count_shells_(keyval, name.c_str(),
                              sbasisname, bases, havepure, pure, missing_ok);
      delete[] sbasisname;
    }
  nshell_ = ishell;
  shell_ = new GaussianShell*[nshell_];
  ishell = 0;
  center_to_nshell_.resize(ncenter_);
  for (iatom=0; iatomZ(iatom);
      // see if there is a specific basisname for this atom
      char* sbasisname = 0;
      if (have_custom && !nelement) {
          sbasisname = keyval->pcharvalue("basis",iatom);
        }
      else if (nelement) {
          int i;
          for (i=0; ipcharvalue("element", i);
              int tmpZ = molecule->atominfo()->string_to_Z(tmpelementname);
              if (tmpZ == Z) {
                  sbasisname = keyval->pcharvalue("basis", i);
                  break;
                }
              delete[] tmpelementname;
            }
        }
      if (!sbasisname) {
          if (!name_) {
              ExEnv::err0()
                  << indent << "GaussianBasisSet: no basis name for atom "
                  << iatom
                  << " (Z=" <atominfo()->name(Z) << ")"
                  << std::endl;
              abort();
            }
          sbasisname = strcpy(new char[strlen(name_)+1],name_);
        }

      int ishell_old = ishell;
      std::string name(molecule->atominfo()->name(Z));
      get_shells_(ishell, keyval, name.c_str(),
                  sbasisname, bases, havepure, pure, missing_ok);

      center_to_nshell_[iatom] = ishell - ishell_old;

      delete[] sbasisname;
     }

  // delete the name_ if the basis set is customized
  if (have_custom) {
      delete[] name_;
      name_ = 0;
    }

  // finish with the initialization steps that don't require any
  // external information
  init2(skip_ghosts,include_q);
}

double
GaussianBasisSet::r(int icenter, int xyz) const
{
  return molecule_->r(icenter,xyz);
}

void
GaussianBasisSet::init2(int skip_ghosts,bool include_q)
{
  // center_to_shell_ and shell_to_center_
  shell_to_center_.resize(nshell_);
  center_to_shell_.resize(ncenter_);
  center_to_nbasis_.resize(ncenter_);
  int ishell = 0;
  for (int icenter=0; icenternfunction();
        }
      ishell += center_to_nshell_[icenter];
      for (j = center_to_shell_[icenter]; jnfunction();
      nprim_ += shell_[ishell]->nprimitive();
    }

  // would like to do this in function_to_shell(), but it is const
  int n = nbasis();
  int nsh = nshell();
  function_to_shell_.resize(n);
  int ifunc = 0;
  for (int i=0; ihas_pure();

  if (matrixkit_.null())
    matrixkit_ = SCMatrixKit::default_matrixkit();

  so_matrixkit_ = new BlockedSCMatrixKit(matrixkit_);
  
  if (basisdim_.null()) {
    int nb = nshell();
    int *bs = new int[nb];
    for (int s=0; s < nb; s++)
      bs[s] = shell(s).nfunction();
    basisdim_ = new SCDimension(nbasis(), nb, bs, "basis set dimension");
    delete[] bs;
  }
}

void
GaussianBasisSet::set_matrixkit(const Ref& mk)
{
  matrixkit_ = mk;
  so_matrixkit_ = new BlockedSCMatrixKit(matrixkit_);
}


int
GaussianBasisSet::count_shells_(Ref& keyval, const char* element, const char* basisname, BasisFileSet& bases,
				int havepure, int pure, bool missing_ok)
{
  int nshell = 0;
  char keyword[KeyVal::MaxKeywordLength];

  sprintf(keyword,":basis:%s:%s",element,basisname);
  bool exists = keyval->exists(keyword);
  if (!exists) {
    keyval = bases.keyval(keyval, basisname);
    exists = keyval->exists(keyword);
    if (!exists) {
      if (missing_ok) return 0;
      ExEnv::err0() << indent
                    << scprintf("GaussianBasisSet::count_shells_ couldn't find \"%s\":\n", keyword);
      keyval->errortrace(ExEnv::err0());
      throw std::runtime_error("GaussianBasisSet::count_shells_ -- couldn't find the basis set");
    }
  }

  // Check if the basis set is an array of shells
  keyval->count(keyword);
  if (keyval->error() != KeyVal::OK) {
    nshell = count_even_temp_shells_(keyval, element, basisname, havepure, pure);
  }
  else {
    recursively_get_shell(nshell, keyval, element, basisname,
                          bases, havepure, pure, 0, false);
  }

  return nshell;
}

void
GaussianBasisSet::get_shells_(int& ishell, Ref& keyval, const char* element, const char* basisname, BasisFileSet& bases,
			      int havepure, int pure, bool missing_ok)
{
  char keyword[KeyVal::MaxKeywordLength];

  sprintf(keyword,":basis:%s:%s:am",
          element,basisname);
  if (keyval->exists(keyword)) {
    get_even_temp_shells_(ishell, keyval, element, basisname, havepure, pure);
  }
  else {
    recursively_get_shell(ishell, keyval, element, basisname,
                          bases, havepure, pure, 1, missing_ok);
  }
}


int
GaussianBasisSet::count_even_temp_shells_(Ref& keyval, const char* element, const char* basisname,
                                          int havepure, int pure)
{
  int nshell = 0;
  char keyword[KeyVal::MaxKeywordLength];

  sprintf(keyword,":basis:%s:%s:am",element,basisname);
  if (!keyval->exists(keyword)) {
    sprintf(keyword,":basis:%s:%s",element,basisname);
    ExEnv::err0() << indent
                  << scprintf("GaussianBasisSet::count_even_temp_shells_ -- couldn't read \"%s\":\n", keyword);
    throw std::runtime_error("GaussianBasisSet::count_even_temp_shells_ -- basis set specification is invalid");
  }

  // count the number of even-tempered primitive blocks
  int nblocks = keyval->count(keyword) - 1;
  if (keyval->error() != KeyVal::OK) {
    ExEnv::err0() << indent
                  << scprintf("GaussianBasisSet::count_even_temp_shells_ -- couldn't read \"%s\":\n", keyword);
    throw std::runtime_error("GaussianBasisSet::count_even_temp_shells_ -- failed to read am");
  }
  if (nblocks == -1)
    return 0;

  sprintf(keyword,":basis:%s:%s:nprim", element, basisname);
  int j = keyval->count(keyword) - 1;
  if (nblocks != j) {
    ExEnv::err0() << indent
                  << scprintf("GaussianBasisSet::count_even_temp_shells_ -- problem reading \"%s\":\n", keyword);
    throw std::runtime_error("GaussianBasisSet::count_even_temp_shells_ -- am and nprim have different dimensions");
  }

  for(int b=0; b<=nblocks; b++) {
    sprintf(keyword,":basis:%s:%s:nprim:%d", element, basisname, b);
    int nprim = keyval->intvalue(keyword);
    if (nprim <= 0) {
      ExEnv::err0() << indent
                    << scprintf("GaussianBasisSet::count_even_temp_shells_ -- problem with \"%s\":\n", keyword);
      throw std::runtime_error("GaussianBasisSet::count_shells_ -- the number of primitives has to be positive");
    }
    nshell += nprim;
  }

  return nshell;
}


void
GaussianBasisSet::get_even_temp_shells_(int& ishell, Ref& keyval, const char* element, const char* basisname,
                                          int havepure, int pure)
{
  char keyword[KeyVal::MaxKeywordLength];

  // count the number of even-tempered primitive blocks
  sprintf(keyword,":basis:%s:%s:am",
          element,basisname);
  int nblocks = keyval->count(keyword) - 1;
  if (keyval->error() != KeyVal::OK) {
    ExEnv::err0() << indent
                  << scprintf("GaussianBasisSet::get_even_temp_shells_ -- couldn't read \"%s\":\n", keyword);
    throw std::runtime_error("GaussianBasisSet::get_even_temp_shells_ -- failed to read am");
  }
  if (nblocks == -1)
    return;

  sprintf(keyword,":basis:%s:%s:nprim", element, basisname);
  int j = keyval->count(keyword) - 1;
  if (nblocks != j) {
    ExEnv::err0() << indent
                  << scprintf("GaussianBasisSet::get_even_temp_shells_ -- problem reading \"%s\":\n", keyword);
    throw std::runtime_error("GaussianBasisSet::get_even_temp_shells_ -- am and nprim have different dimensions");
  }

  sprintf(keyword,":basis:%s:%s:last_exp", element, basisname);
  bool have_last_exp = keyval->exists(keyword);

  sprintf(keyword,":basis:%s:%s:first_exp", element, basisname);
  bool have_first_exp = keyval->exists(keyword);

  sprintf(keyword,":basis:%s:%s:exp_ratio", element, basisname);
  bool have_exp_ratio = keyval->exists(keyword);

  if ( !have_first_exp && !have_last_exp )
    throw std::runtime_error("GaussianBasisSet::get_even_temp_shells_ -- neither last_exp nor first_exp has been specified");

  if ( have_first_exp && have_last_exp && have_exp_ratio)
    throw std::runtime_error("GaussianBasisSet::get_even_temp_shells_ -- only two of (last_exp,first_exp,exp_ratio) can be specified");

  if ( !have_first_exp && !have_last_exp && have_exp_ratio)
    throw std::runtime_error("GaussianBasisSet::get_even_temp_shells_ -- any two of (last_exp,first_exp,exp_ratio) must be specified");

  for(int b=0; b<=nblocks; b++) {

    sprintf(keyword,":basis:%s:%s:nprim:%d", element, basisname, b);
    int nprim = keyval->intvalue(keyword);
    if (nprim <= 0) {
      ExEnv::err0() << indent
                    << scprintf("GaussianBasisSet::get_even_temp_shells_ -- problem with \"%s\":\n", keyword);
      throw std::runtime_error("GaussianBasisSet::get_even_temp_shells_ -- the number of primitives has to be positive");
    }

    sprintf(keyword,":basis:%s:%s:am:%d", element, basisname, b);
    int l = keyval->intvalue(keyword);
    if (l < 0) {
      ExEnv::err0() << indent
                    << scprintf("GaussianBasisSet::get_even_temp_shells_ -- problem with \"%s\":\n", keyword);
      throw std::runtime_error("GaussianBasisSet::get_even_temp_shells_ -- angular momentum has to be non-negative");
    }

    double alpha0, alphaN, beta;
    if (have_first_exp) {
      sprintf(keyword,":basis:%s:%s:first_exp:%d", element, basisname, b);
      alpha0 = keyval->doublevalue(keyword);
      if (alpha0 <= 0.0) {
        ExEnv::err0() << indent
                      << scprintf("GaussianBasisSet::get_even_temp_shells_ -- problem with \"%s\":\n", keyword);
        throw std::runtime_error("GaussianBasisSet::get_even_temp_shells_ -- orbital exponents have to be positive");
      }
    }
      
    if (have_last_exp) {
      sprintf(keyword,":basis:%s:%s:last_exp:%d", element, basisname, b);
      alphaN = keyval->doublevalue(keyword);
      if (alphaN <= 0.0) {
        ExEnv::err0() << indent
                      << scprintf("GaussianBasisSet::get_even_temp_shells_ -- problem with \"%s\":\n", keyword);
        throw std::runtime_error("GaussianBasisSet::get_even_temp_shells_ -- orbital exponents have to be positive");
      }
    }

    if (have_last_exp && have_first_exp) {
      if (alphaN > alpha0) {
        ExEnv::err0() << indent
                      << scprintf("GaussianBasisSet::get_even_temp_shells_ -- problem with \"%s\":\n", keyword);
        throw std::runtime_error("GaussianBasisSet::get_even_temp_shells_ -- last_exps[i] must be smaller than first_exp[i]");
      }
      if (nprim > 1)
        beta = pow(alpha0/alphaN,1.0/(nprim-1));
      else
        beta = 1.0;
    }
    else {
      sprintf(keyword,":basis:%s:%s:exp_ratio:%d", element, basisname, b);
      beta = keyval->doublevalue(keyword);
      if (beta <= 1.0) {
        ExEnv::err0() << indent
                      << scprintf("GaussianBasisSet::get_even_temp_shells_ -- problem with \"%s\":\n", keyword);
        throw std::runtime_error("GaussianBasisSet::get_even_temp_shells_ -- exponent ratio has to be greater than 1.0");
      }
      if (have_last_exp)
        alpha0 = alphaN * pow(beta,nprim-1);
    }

    double alpha = alpha0;
    for(int p=0; p 1)
          beta = pow(alpha/alphaN,1.0/(nprim_left-1));
        else
          beta = 1.0;
      }
    }
  }
}

void
GaussianBasisSet::
  recursively_get_shell(int&ishell,Ref&keyval,
			const char*element,
			const char*basisname,
                        BasisFileSet &bases,
			int havepure,int pure,
			int get, bool missing_ok)
{
  char keyword[KeyVal::MaxKeywordLength],prefix[KeyVal::MaxKeywordLength];

  sprintf(keyword,":basis:%s:%s",
	  element,basisname);
  int count = keyval->count(keyword);
  if (keyval->error() != KeyVal::OK) {
      keyval = bases.keyval(keyval, basisname);
    }
  count = keyval->count(keyword);
  if (keyval->error() != KeyVal::OK) {
      if (missing_ok) return;
      ExEnv::err0() << indent
           << scprintf("GaussianBasisSet:: couldn't find \"%s\":\n", keyword);
      keyval->errortrace(ExEnv::err0());
      throw std::runtime_error("GaussianBasisSet::recursively_get_shell -- couldn't find the basis set");
    }
  if (!count) return;
  for (int j=0; j prefixkeyval = new PrefixKeyVal(keyval,prefix,j);
      if (prefixkeyval->exists("get")) {
          char* newbasis = prefixkeyval->pcharvalue("get");
          if (!newbasis) {
	      ExEnv::err0() << indent << "GaussianBasisSet: "
                   << scprintf("error processing get for \"%s\"\n", prefix);
              keyval->errortrace(ExEnv::err0());
	      exit(1);
	    }
	  recursively_get_shell(ishell,keyval,element,newbasis,bases,
                                havepure,pure,get,missing_ok);
          delete[] newbasis;
	}
      else {
          if (get) {
	      if (havepure) shell_[ishell] = new GaussianShell(prefixkeyval,pure);
	      else shell_[ishell] = new GaussianShell(prefixkeyval);
	    }
	  ishell++;
	}
    }
}

GaussianBasisSet::~GaussianBasisSet()
{
  delete[] name_;
  delete[] label_;

  int ii;
  for (ii=0; iinfunction()) max = shell_[i]->nfunction();
    }
  return max;
}

int
GaussianBasisSet::max_ncontraction() const
{
  int i;
  int max = 0;
  for (i=0; incontraction()) max = shell_[i]->ncontraction();
    }
  return max;
}

int
GaussianBasisSet::max_angular_momentum() const
{
  int i;
  int max = 0;
  for (i=0; imax_angular_momentum();
      if (max < maxshi) max = maxshi;
    }
  return max;
}

int
GaussianBasisSet::max_cartesian() const
{
  int i;
  int max = 0;
  for (i=0; imax_cartesian();
      if (max < maxshi) max = maxshi;
    }
  return max;
}

int
GaussianBasisSet::max_ncartesian_in_shell(int aminc) const
{
  int i;
  int max = 0;
  for (i=0; incartesian_with_aminc(aminc);
      if (max < maxshi) max = maxshi;
    }
  return max;
}

int
GaussianBasisSet::max_nprimitive_in_shell() const
{
  int i;
  int max = 0;
  for (i=0; inprimitive()) max = shell_[i]->nprimitive();
    }
  return max;
}

int
GaussianBasisSet::max_am_for_contraction(int con) const
{
  int i;
  int max = 0;
  for (i=0; incontraction() <= con) continue;
      int maxshi = shell_[i]->am(con);
      if (max < maxshi) max = maxshi;
    }
  return max;
}

int
GaussianBasisSet::function_to_shell(int func) const
{
  return function_to_shell_[func];
}

int
GaussianBasisSet::ncenter() const
{
  return ncenter_;
}

int
GaussianBasisSet::nshell_on_center(int icenter) const
{
  return center_to_nshell_[icenter];
}

int
GaussianBasisSet::nbasis_on_center(int icenter) const
{
  return center_to_nbasis_[icenter];
}

int
GaussianBasisSet::shell_on_center(int icenter, int ishell) const
{
  return center_to_shell_[icenter] + ishell;
}

const GaussianShell&
GaussianBasisSet::operator()(int icenter,int ishell) const
{
  return *shell_[center_to_shell_[icenter] + ishell];
}

GaussianShell&
GaussianBasisSet::operator()(int icenter,int ishell)
{
  return *shell_[center_to_shell_[icenter] + ishell];
}

int
GaussianBasisSet::equiv(const Ref &b)
{
  if (nshell() != b->nshell()) return 0;
  for (int i=0; iequiv(b->shell_[i])) return 0;
    }
  return 1;
}

void
GaussianBasisSet::print_brief(ostream& os) const
{
  os << indent
     << "GaussianBasisSet:" << endl << incindent
     << indent << "nbasis = " << nbasis_ << endl
     << indent << "nshell = " << nshell_ << endl
     << indent << "nprim  = " << nprim_ << endl;
  if (name_) {
      os << indent
         << "name = \"" << name_ << "\"" << endl;
  }
  else {
    os << indent
       << "label = \"" << label_ << "\"" << endl;
  }
  os << decindent;
}

void
GaussianBasisSet::print(ostream& os) const
{
  print_brief(os);
  if (!SCFormIO::getverbose(os)) return;

  os << incindent;

  // Loop over centers
  int icenter = 0;
  int ioshell = 0;
  for (icenter=0; icenter < ncenter_; icenter++) {
      os << endl << indent
         << scprintf(
             "center %d: %12.8f %12.8f %12.8f, nshell = %d, shellnum = %d\n",
             icenter,
             r(icenter,0),
             r(icenter,1),
             r(icenter,2),
             center_to_nshell_[icenter],
             center_to_shell_[icenter]);
      for (int ishell=0; ishell < center_to_nshell_[icenter]; ishell++) {
	  os << indent
             << scprintf("Shell %d: functionnum = %d, primnum = %d\n",
                         ishell,shell_to_function_[ioshell],shell_to_primitive_[ioshell]);
          os << incindent;
	  operator()(icenter,ishell).print(os);
          os << decindent;
          ioshell++;
	}
    }

  os << decindent;
}

/////////////////////////////////////////////////////////////////////////////
// GaussianBasisSet::ValueData

GaussianBasisSet::ValueData::ValueData(
    const Ref &basis,
    const Ref &integral)
{
  maxam_ = basis->max_angular_momentum();

  civec_ = new CartesianIter *[maxam_+1];
  sivec_ = new SphericalTransformIter *[maxam_+1];
  for (int i=0; i<=maxam_; i++) {
      civec_[i] = integral->new_cartesian_iter(i);
      if (i>1) sivec_[i] = integral->new_spherical_transform_iter(i);
      else sivec_[i] = 0;
    }
}

GaussianBasisSet::ValueData::~ValueData()
{
  for (int i=0; i<=maxam_; i++) {
      delete civec_[i];
      delete sivec_[i];
    }
  delete[] civec_;
  delete[] sivec_;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
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// gaussbas.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_basis_gaussbas_h
#define _chemistry_qc_basis_gaussbas_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 

#include 
#include 
#include 
#include 
#include 

namespace sc {

class GaussianShell;
class BasisFileSet;
class Integral;

class CartesianIter;
class SphericalTransformIter;

/** The GaussianBasisSet class is used describe a basis set composed of
atomic gaussian orbitals.  Inputs for common basis sets are included in the
MPQC distribution.  They have been obtained from the EMSL Basis Set
Database and translated into the MPQC format.  The citation for this
database is below.  The technical citation for each basis set is listed in
the individual basis set data files, in MPQC's lib/basis
directory.

Following is a table with available basis sets listing the supported
elements for each basis and the number of basis functions for H, \f$n_0\f$,
first row, \f$n_1\f$, and second row, \f$n_2\f$, atoms.  Basis sets with
non-alpha-numerical characters in their name must be given in quotes.




Basis SetElements\f$n_0\f$\f$n_1\f$\f$n_2\f$

STO-2GH-Ca159

STO-3GH-Kr159

STO-3G*H-Ar1514

STO-6GH-Kr159

MINI (Huzinaga)H-Ca159

MINI (Scaled)H-Ca159

MIDI (Huzinaga)H-Na, Al-K2913

DZ (Dunning)H, Li, B-Ne, Al-Cl21018

DZP (Dunning)H, Li, B-Ne, Al-Cl51624

DZP + Diffuse (Dunning)H, B-Ne619

3-21GH-Kr2913

3-21G*H-Ar2919

3-21++GH-Ar31317

3-21++G*H-Ar31323

4-31GH-Ne, P-Cl2913

6-31GH-Zn2913

6-31G*H-Zn21519

6-31G**H-Zn51519

6-31+G*H-Ar21923

6-31++GH-Ca31317

6-31++G*H-Ar31923

6-31++G**H-Ar61923

6-311GH-Ca, Ga-Kr31321

6-311G*H-Ca, Ga-Kr31826

6-311G**H-Ca, Ga-Kr61826

6-311G(2df,2pd)H-Ne, K, Ca1430

6-311++G**H-Ne722

6-311++G(2d,2p)H-Ca102735

6-311++G(3df,3pd)H-Ar183947

cc-pVDZH-Ar, Ca, Ga-Kr51418

cc-pVTZH-Ar, Ca, Ga-Kr143034

cc-pVQZH-Ar, Ca, Ga-Kr305559

cc-pV5ZH-Ar, Ca, Ga-Kr559195

cc-pV6ZH, He, B-Ne, Al-Ar91140144

aug-cc-pVDZH, He, B-Ne, Al-Ar, Ga-Kr92327

aug-cc-pVTZH, He, B-Ne, Al-Ar, Ga-Kr234650

aug-cc-pVQZH, He, B-Ne, Al-Ar, Ga-Kr468084

aug-cc-pV5ZH, He, B-Ne, Al-Ar, Ga-Kr80127131

aug-cc-pV6ZH, He, B-Ne, Al-Ar127189193

cc-pCVDZLi, B-Ar1827

cc-pCVTZLi, B-Ar4359

cc-pCVQZLi, B-Ar84109

cc-pCV5ZB-Ne145

aug-cc-pCVDZB-F, Al-Ar2736

aug-cc-pCVTZB-Ne, Al-Ar5975

aug-cc-pCVQZB-Ne, Al-Ar109134

aug-cc-pCV5ZB-F181

NASA Ames ANOH, B-Ne, Al, P, Ti, Fe, Ni305559

pc-0H, C-F, Si-Cl2913

pc-1H, C-F, Si-Cl51418

pc-2H, C-F, Si-Cl143034

pc-3H, C-F, Si-Cl346464

pc-4H, C-F, Si-Cl63109105

pc-0-augH, C-F, Si-Cl31317

pc-1-augH, C-F, Si-Cl92327

pc-2-augH, C-F, Si-Cl234650

pc-3-augH, C-F, Si-Cl508989

pc-4-augH, C-F, Si-Cl88145141



All basis sets except for the pc-n and pc-n-aug basis sets
were obtained from the Extensible Computational Chemistry
Environment Basis Set Database, Version 12/03/03, as developed and
distributed by the Molecular Science Computing Facility, Environmental and
Molecular Sciences Laboratory which is part of the Pacific Northwest
Laboratory, P.O. Box 999, Richland, Washington 99352, USA, and funded by
the U.S. Department of Energy. The Pacific Northwest Laboratory is a
multi-program laboratory operated by Battelle Memorial Institute for the
U.S. Department of Energy under contract DE-AC06-76RLO 1830. Contact David
Feller or Karen Schuchardt for further information.

The pc-n and pc-n-aug basis sets are the polarization
consistent basis sets of Frank Jensen.  See J. Chem. Phys. 115 (2001) 9113;
J. Chem. Phys. 116 (2002) 7372; J. Chem. Phys. 117 (2002) 9234; and
J. Chem. Phys. 121 (2004) 3463.

*/
class GaussianBasisSet: public SavableState
{
  private:
    // nonnull if keyword "name" was provided
    char* name_;
    // same as name_ if name_!=0, else something else
    char* label_;
    GaussianShell** shell_;
    std::vector shell_to_function_;
    std::vector function_to_shell_;

    Ref molecule_;

    Ref matrixkit_;
    Ref so_matrixkit_;
    RefSCDimension basisdim_;

    int ncenter_;

    std::vector shell_to_center_;
    std::vector shell_to_primitive_;
    std::vector center_to_shell_;
    std::vector center_to_nshell_;
    std::vector center_to_nbasis_;

    int nshell_;
    int nbasis_;
    int nprim_;
    bool has_pure_;

    GaussianBasisSet(const char* name, const char* label, const Ref& molecule,
                     const Ref& matrixkit,
                     const RefSCDimension& basisdim,
                     const int ncenter, const int nshell,
                     GaussianShell** shell,
                     const std::vector& center_to_nshell);

    // Counts shells in this basis for this chemical element
    int count_shells_(Ref& keyval, const char* elemname, const char* sbasisname, BasisFileSet& bases,
		      int havepure, int pure, bool missing_ok);
    // Constructs this basis
    void get_shells_(int& ishell, Ref& keyval, const char* elemname, const char* sbasisname, BasisFileSet& bases,
		     int havepure, int pure, bool missing_ok);
    // Counts shells in an even-tempered primitive basis
    int count_even_temp_shells_(Ref& keyval, const char* elemname, const char* sbasisname,
                                int havepure, int pure);
    // Constructs an even-tempered primitive basis
    void get_even_temp_shells_(int& ishell, Ref& keyval, const char* elemname, const char* sbasisname,
                               int havepure, int pure);
    // Constructs basis set specified as an array of shells
    void recursively_get_shell(int&,Ref&,
                               const char*,const char*,BasisFileSet&,
                               int,int,int,bool missing_ok);

    void init(Ref&,Ref&,
              BasisFileSet&,
              int have_userkeyval,
              int pure);
    void init2(int skip_ghosts=0,bool include_q=0);
    
  protected:
    GaussianBasisSet(const GaussianBasisSet&);
    virtual void set_matrixkit(const Ref&);
    
  public:
    /** This holds scratch data needed to compute basis function values. */
    class ValueData {
      protected:
        CartesianIter **civec_;
        SphericalTransformIter **sivec_;
        int maxam_;
      public:
        ValueData(const Ref &, const Ref &);
        ~ValueData();
        CartesianIter **civec() { return civec_; }
        SphericalTransformIter **sivec() { return sivec_; }
    };

    /// This can be given to a CTOR to construct a unit basis function.
    enum UnitType {Unit};

    /** The KeyVal constructor.

        


        
molecule
 The gives a Molecule object.  The is no
        default.

        
puream
 If this boolean parameter is true then 5D,
        7F, etc. will be used.  Otherwise all cartesian functions will be
        used.  The default depends on the particular basis set.

        
name
 This is a string giving the name of the basis
        set.  The above table of basis sets gives some of the recognized
        basis set names.  It may be necessary to put the name in double
        quotes. There is no default.

        
basis
 This is a vector of basis set names that can
        give a different basis set to each atom in the molecule.  If the
        element vector is given, then it gives different basis sets to
        different elements.  The default is to give every atom the basis
        set specified in name.

        
element
 This is a vector of elements.  If it is
        given then it must have the same number of entries as the basis
        vector.

        
basisdir
 A string giving a directory where basis
        set data files are to be sought.  See the text below for a complete
        description of what directories are consulted.

        
basisfiles
 Each keyword in this vector of files is
        appended to the directory specified with basisdir and basis set
        data is read from them.

        
matrixkit
 Specifies a SCMatrixKit object.  It is
        usually not necessary to give this keyword, as the default action
        should get the correct SCMatrixKit.

        


        Several files in various directories are checked for basis set
        data.  First, basis sets can be given by the user in the basis
        section at the top level of the main input file.  Next, if a path
        is given with the basisdir keyword, then all of the files given
        with the basisfiles keyword are read in after appending their names
        to the value of basisdir.  Basis sets can be given in these files
        in the basis section at the top level as well.  If the named basis
        set still cannot be found, then GaussianBasisSet will try convert
        the basis set name to a file name and check first in the directory
        given by basisdir.  Next it checks for the environment variable
        SCLIBDIR.  If it is set it will look for the basis file in
        $SCLIBDIR/basis.  Otherwise it will look in the source code
        distribution in the directory SC/lib/basis.  If the executable has
        changed machines or the source code has be moved, then it may be
        necessary to copy the library files to your machine and set the
        SCLIBDIR environmental variable.

        The basis set itself is also given in the ParsedKeyVal format. There are two
        recognized formats for basis sets:
        


        
array of shells
 One must specify the keyword :basis: followed by the
        lowercase atomic name followed by : followed by the basis set name
        (which may need to be placed inside double quotes). The value for the keyword
        is an array of shells. Each shell
        reads the following keywords:

        


        
type
 This is a vector that describes each
        component of this shell.  For each element the following two
        keywords are read:

        


          
am
 The angular momentum of the component.  This
          can be given as the letter designation, s, p, d, etc.  There is
          no default.

          
puream
 If this boolean parameter is true then
          5D, 7F, etc. shells are used.  The default is false.  This
          parameter can be overridden in the GaussianBasisSet
          specification.

        


        
exp
 This is a vector giving the exponents of the
        primitive Gaussian functions.

        
coef
 This is a matrix giving the coeffients of the
        primitive Gaussian functions.  The first index gives the component
        number of the shell and the second gives the primitive number.

        


        
An example might be easier to understand.  This is a basis set
        specificition for STO-2G carbon:

        
        basis: (
         carbon: "STO-2G": [
          (type: [(am = s)]
           {      exp      coef:0 } = {
              27.38503303 0.43012850
               4.87452205 0.67891353
           })
          (type: [(am = p) (am = s)]
           {     exp      coef:1     coef:0 } = {
               1.13674819 0.04947177 0.51154071
               0.28830936 0.96378241 0.61281990
           })
         ]
        )
        


        
basis set of even-tempered primitive Gaussians

        Such basis set format is given as a group of keywords. The name of the group is :basis: followed by the
        lowercase atomic name followed by : followed by the basis set name
        (which may need to be placed inside double quotes).
        The group of keywords must contain vectors am and nprim,
        which specify the angular momentum and the number of shells in each
        block of even-tempered primitives. In addition, one must provide any
        two of the following vectors:

        

          
first_exp
 The exponent of the "tightest" primitive Gaussian in the block.

          
last_exp
 The exponent of the most "diffuse" primitive Gaussian in the block.

          
exp_ratio
 The ratio of exponents of consecutive primitive Gaussians
          in the block.

        


        
Note that the dimensions of each vector must be the same.

        Here's an example of a basis set composed of 2 blocks of even-tempered s-functions
        and 1 block of even-tempered p-functions.

        
        basis: (
         neon: "20s5s13p":(

           am = [ 0 0 1 ]
           nprim = [ 20 5 13 ]
           first_exp = [ 1000.0 0.1  70.0 ]
           last_exp =  [    1.0 0.01  0.1 ]

         )
        )
        


        


        */
    GaussianBasisSet(const Ref&);
    /** This can be given GaussianBasisSet::Unit to construct a basis
        set with a single basis function that is one everywhere.  This
        can be used with integral evaluators to compute certain classes
        of integrals, with limitations. */
    GaussianBasisSet(UnitType);
    GaussianBasisSet(StateIn&);
    virtual ~GaussianBasisSet();

    /** Returns a GaussianBasisSet object that consists of the basis
        functions for each atom in this followed by the basis functions in
        B for the corresponding atom.  The Molecule object for the two
        basis sets must be identical.  */
    Ref operator+(const Ref& B);

    void save_data_state(StateOut&);

    /// Return the name of the basis set (is nonnull only if keyword "name" was provided)
    const char* name() const { return name_; }
    /** Return the label of the basis set. label() return the same string as name() if
        keyword "name" was provided, otherwise it is a unique descriptive string which
        can be arbitrarily long. */
    const char* label() const { if (name()) { return name(); } else { return label_; } }

    /// Return the Molecule object.
    Ref molecule() const { return molecule_; }
    /// Returns the SCMatrixKit that is to be used for AO bases.
    Ref matrixkit() { return matrixkit_; }
    /// Returns the SCMatrixKit that is to be used for SO bases.
    Ref so_matrixkit() { return so_matrixkit_; }
    /// Returns the SCDimension object for the dimension.
    RefSCDimension basisdim() { return basisdim_; }

    /// Return the number of centers.
    int ncenter() const;
    /// Return the number of shells.
    int nshell() const { return nshell_; }
    /// Return the number of shells on the given center.
    int nshell_on_center(int icenter) const;
    /** Return an overall shell number, given a center and the shell number
        on that center. */
    int shell_on_center(int icenter, int shell) const;
    /// Return the center on which the given shell is located.
    int shell_to_center(int ishell) const { return shell_to_center_[ishell]; }
    /// Return the overall index of the first primitive from the given shell
    int shell_to_primitive(int ishell) const {return shell_to_primitive_[ishell]; }
    /// Return the number of basis functions.
    int nbasis() const { return nbasis_; }
    /// Return the number of basis functions on the given center.
    int nbasis_on_center(int icenter) const;
    /// Return the number of primitive Gaussians.
    int nprimitive() const { return nprim_; }
    /// Return true if basis contains solid harmonics Gaussians
    int has_pure() const { return has_pure_; }

    /// Return the maximum number of functions that any shell has.
    int max_nfunction_in_shell() const;
    /** Return the maximum number of Cartesian functions that any shell has.
        The optional argument is an angular momentum increment. */
    int max_ncartesian_in_shell(int aminc=0) const;
    /// Return the maximum number of primitive Gaussian that any shell has.
    int max_nprimitive_in_shell() const;
    /// Return the highest angular momentum in any shell.
    int max_angular_momentum() const;
    /// Return the maximum number of Gaussians in a contraction in any shell.
    int max_ncontraction() const;
    /** Return the maximum angular momentum found in the given contraction
        number for any shell.  */
    int max_am_for_contraction(int con) const;
    /// Return the maximum number of Cartesian functions in any shell.
    int max_cartesian() const;

    /// Return the number of the first function in the given shell.
    int shell_to_function(int i) const { return shell_to_function_[i]; }
    /// Return the shell to which the given function belongs.
    int function_to_shell(int i) const;

    /// Return a reference to GaussianShell number i.
    const GaussianShell& operator()(int i) const { return *shell_[i]; }
    /// Return a reference to GaussianShell number i.
    GaussianShell& operator()(int i) { return *shell_[i]; }
    /// Return a reference to GaussianShell number i.
    const GaussianShell& operator[](int i) const { return *shell_[i]; }
    /// Return a reference to GaussianShell number i.
    GaussianShell& operator[](int i) { return *shell_[i]; }
    /// Return a reference to GaussianShell number i.
    const GaussianShell& shell(int i) const { return *shell_[i]; }
    /// Return a reference to GaussianShell number i.
    GaussianShell& shell(int i) { return *shell_[i]; }

    /// Return a reference to GaussianShell number ishell on center icenter.
    const GaussianShell& operator()(int icenter,int ishell) const;
    /// Return a reference to GaussianShell number ishell on center icenter.
    GaussianShell& operator()(int icenter,int ishell);
    /// Return a reference to GaussianShell number j on center i.
    const GaussianShell& shell(int i,int j) const { return operator()(i,j); }
    /// Return a reference to GaussianShell number j on center i.
    GaussianShell& shell(int i,int j) { return operator()(i,j); }

    /** The location of center icenter.  The xyz argument is 0 for x, 1 for
        y, and 2 for z. */
    double r(int icenter,int xyz) const;
    
    /** Compute the values for this basis set at position r.  The
        basis_values argument must be vector of length nbasis. */
    int values(const SCVector3& r, ValueData *, double* basis_values) const;
    /** Like values(...), but computes gradients of the basis function
        values, too.  The g_values argument must be vector of length
        3*nbasis.  The data will be written in the order bf1_x, bf1_y,
        bf1_z, ... */
    int grad_values(const SCVector3& r, ValueData *,
                    double*g_values,double* basis_values=0) const;
    /** Like values(...), but computes first and second derivatives of the
        basis function values, too.  h_values must be vector of length
        6*nbasis.  The data will be written in the order bf1_xx, bf1_yx,
        bf1_yy, bf1_zx, bf1_zy, bf1_zz, ... */
    int hessian_values(const SCVector3& r, ValueData *, double *h_values,
                       double*g_values=0,double* basis_values=0) const;
    /** Compute the values for the given shell functions at position r.
        See the other values(...) members for more information.  */
    int shell_values(const SCVector3& r, int sh,
                     ValueData *, double* basis_values) const;
    /** Like values(...), but computes gradients of the shell function
        values, too.  See the other grad_values(...)
        members for more information.  */
    int grad_shell_values(const SCVector3& r, int sh,
                          ValueData *,
                          double*g_values, double* basis_values=0) const;
    /** Like values(...), but computes first and second derivatives of the
        shell function values, too.  See the other hessian_values(...)
        members for more information. */
    int hessian_shell_values(const SCVector3& r, int sh,
                       ValueData *, double *h_values,
                       double*g_values=0,double* basis_values=0) const;

    /// Returns true if this and the argument are equivalent.
    int equiv(const Ref &b);

    /// Print a brief description of the basis set.
    void print_brief(std::ostream& =ExEnv::out0()) const;
    /// Print a detailed description of the basis set.
    void print(std::ostream& =ExEnv::out0()) const;
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/basis/gaussbaval.cc0000644001335200001440000001076707452522321021556 0ustar  cljanssusers//
// gaussbaval.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 

#include 
#include 

#include 
#include 

using namespace sc;

int
GaussianBasisSet::values(const SCVector3& r, ValueData *v,
                         double* basis_values) const
{
  return hessian_values(r, v, 0, 0, basis_values);
}

int
GaussianBasisSet::grad_values(const SCVector3& r, ValueData *v,
                              double* g_values,
                              double* basis_values) const
{
  return hessian_values(r, v, 0, g_values, basis_values);
}

int
GaussianBasisSet::hessian_values(const SCVector3& r, ValueData *v,
                                 double* h_values,
                                 double* g_values,
                                 double* basis_values) const
{
    SCVector3 r_diff;
    int ishell = 0;
    int ibasis = 0;
    int nreturns;

    // for convenience
    const GaussianBasisSet& gbs = *this;

    double *b_values_i = 0;
    double *h_values_i = 0;
    double *g_values_i = 0;

    // calculate the value of each basis
    for (int icenter=0; icenter < ncenter_; icenter++) 
      {
        int nshell = center_to_nshell_[icenter];

	// Calculate r_diff
	r_diff.x()=r.x()-GaussianBasisSet::r(icenter,0);
	r_diff.y()=r.y()-GaussianBasisSet::r(icenter,1);
	r_diff.z()=r.z()-GaussianBasisSet::r(icenter,2);

#ifdef EXTRA_PRINT
        static int iflag=0;
	if (iflag)
	{
	    iflag--;
	    ExEnv::out0() << indent
                 << scprintf("Center %d, (%lf,%lf,%lf)\n",
                             icenter,r_center(center,0),
                             r_center(center,1),r_center(center,2));
	}
#endif
	for (int ish=0; ish < nshell; ish++) {
            if (basis_values) b_values_i = &basis_values[ibasis];
            if (g_values)     g_values_i = &g_values[3*ibasis];
            if (h_values)     h_values_i = &h_values[6*ibasis];
            nreturns=gbs(ishell).hessian_values(v->civec(), v->sivec(), r_diff,
                                                h_values_i,
                                                g_values_i,
                                                b_values_i);
            ibasis += nreturns;
	    ishell++;
	}
    }

    return ibasis;
}

int
GaussianBasisSet::shell_values(const SCVector3& r, int sh, ValueData *d,
                               double* basis_values) const
{
  return hessian_shell_values(r, sh, d, 0, 0, basis_values);
}

int
GaussianBasisSet::grad_shell_values(const SCVector3& r, int sh,
                              ValueData *d,
                              double* g_values,
                              double* basis_values) const
{
  return hessian_shell_values(r, sh, d, 0, g_values, basis_values);
}

int
GaussianBasisSet::hessian_shell_values(const SCVector3& r, int sh,
                                       ValueData *d,
                                       double* h_values,
                                       double* g_values,
                                       double* basis_values) const
{
    int icenter = shell_to_center(sh);

    SCVector3 r_diff;
    for (int i=0; i<3; i++) r_diff[i] = r[i] - GaussianBasisSet::r(icenter,i);

    return operator()(sh).hessian_values(d->civec(), d->sivec(), r_diff,
                                         h_values,
                                         g_values,
                                         basis_values);
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/basis/gaussshell.cc0000644001335200001440000003541510243243134021567 0ustar  cljanssusers//
// gaussshell.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 

#include 
#include 
#include 
#include 

#include 
#include 
#include 

using namespace std;
using namespace sc;

const char* GaussianShell::amtypes = "spdfghiklmn";
const char* GaussianShell::AMTYPES = "SPDFGHIKLMN";

static ClassDesc GaussianShell_cd(
  typeid(GaussianShell),"GaussianShell",2,"public SavableState",
  0, create, create);

// this GaussianShell ctor allocates and computes normalization constants
// and computes nfunc
GaussianShell::GaussianShell(
  int ncn,int nprm,double*e,int*am,int*pure,double**c,PrimitiveType pt,
  bool do_normalize_shell
  ):
nprim(nprm),
ncon(ncn),
l(am),
puream(pure),
exp(e),
coef(c)
{
  // Compute the number of basis functions in this shell
  init_computed_data();

  // Convert the coefficients to coefficients for unnormalized primitives,
  // if needed.
  if (pt == Normalized) convert_coef();

  // Compute the normalization constants
  if (do_normalize_shell) normalize_shell();
}

// this GaussianShell ctor is much like the above except the puream
// array is generated according to the value of pure
GaussianShell::GaussianShell(
  int ncn,int nprm,double*e,int*am,GaussianType pure,double**c,PrimitiveType pt
  ):
  nprim(nprm),
  ncon(ncn),
  l(am),
  exp(e),
  coef(c)
{
  puream = new int [ncontraction()];
  for (int i=0; i&keyval)
{
  // read in the shell
  PrimitiveType pt = keyval_init(keyval,0,0);

  // Compute the number of basis functions in this shell
  init_computed_data();

  // Convert the coefficients to coefficients for unnormalized primitives,
  // if needed.
  if (pt == Normalized) convert_coef();

  // Compute the normalization constants
  normalize_shell();
}

GaussianShell::GaussianShell(StateIn&s):
  SavableState(s)
{
  s.get(nprim);
  s.get(ncon);
  if (s.version(::class_desc()) < 2) s.get(nfunc);
  s.get(l);
  s.get(puream);
  s.get(exp);
  coef = new double*[ncon];
  for (int i=0; i&keyval,int pure)
{
  // read in the shell
  PrimitiveType pt = keyval_init(keyval,1,pure);

  // Compute the number of basis functions in this shell
  init_computed_data();

  // Convert the coefficients to coefficients for unnormalized primitives,
  // if needed.
  if (pt == Normalized) convert_coef();

  // Compute the normalization constants
  normalize_shell();
}

GaussianShell::PrimitiveType
GaussianShell::keyval_init(const Ref& keyval,int havepure,int pure)
{
  ncon = keyval->count("type");
  if (keyval->error() != KeyVal::OK) {
      ExEnv::err0() << indent
           << "GaussianShell couldn't find the \"type\" array:\n";
      keyval->dump(ExEnv::err0());
      abort();
    }
  nprim = keyval->count("exp");
  if (keyval->error() != KeyVal::OK) {
      ExEnv::err0() << indent
           << "GaussianShell couldn't find the \"exp\" array:\n";
      keyval->dump(ExEnv::err0());
      abort();
    }
  int normalized = keyval->booleanvalue("normalized");
  if (keyval->error() != KeyVal::OK) normalized = 1;
  
  l = new int[ncon];
  puream = new int[ncon];
  exp = new double[nprim];
  coef = new double*[ncon];

  int i,j;
  for (i=0; idoublevalue("exp",i);
      if (keyval->error() != KeyVal::OK) {
          ExEnv::err0() << indent
               << scprintf("GaussianShell: error reading exp:%d: %s\n",
                           i,keyval->errormsg());
          keyval->errortrace(ExEnv::err0());
          exit(1);
        }
    }
  for (i=0; i prefixkeyval = new PrefixKeyVal(keyval,"type",i);
      coef[i] = new double[nprim];
      char* am = prefixkeyval->pcharvalue("am");
      if (prefixkeyval->error() != KeyVal::OK) {
          ExEnv::err0() << indent
               << scprintf("GaussianShell: error reading am: \"%s\"\n",
                           prefixkeyval->errormsg());
          prefixkeyval->errortrace(ExEnv::err0());
          exit(1);
        }
      l[i] = -1;
      for (int li=0; amtypes[li] != '\0'; li++) {
	  if (amtypes[li] == am[0] || AMTYPES[li] == am[0]) { l[i] = li; break; }
	}
      if (l[i] == -1 || strlen(am) != 1) {
          ExEnv::err0() << indent
               << scprintf("GaussianShell: bad angular momentum: \"%s\"\n",
                           am);
          prefixkeyval->errortrace(ExEnv::err0());
          exit(1);
	}
      if (l[i] <= 1) puream[i] = 0;
      else if (havepure) {
          puream[i] = pure;
        }
      else {
          puream[i] = prefixkeyval->booleanvalue("puream");
          if (prefixkeyval->error() != KeyVal::OK) {
              puream[i] = 0;
              //ExEnv::err0() << indent
              //     << scprintf("GaussianShell: error reading puream: \"%s\"\n",
              //                 prefixkeyval->errormsg());
              //exit(1);
            }
        }
      for (j=0; jdoublevalue("coef",i,j);
        if (keyval->error() != KeyVal::OK) {
            ExEnv::err0() << indent
                 << scprintf("GaussianShell: error reading coef:%d:%d: %s\n",
                             i,j,keyval->errormsg());
            keyval->errortrace(ExEnv::err0());
            exit(1);
            }
        }
      delete[] am;
    }

  if (normalized) return Normalized;
  else return Unnormalized;
}

void
GaussianShell::init_computed_data()
{
  int max = 0;
  int min = 0;
  int nc = 0;
  int nf = 0;
  has_pure_ = 0;
  for (int i=0; i mini || i == 0) min = mini;

      nc += ncartesian(i);

      nf += nfunction(i);

      if (is_pure(i)) has_pure_ = 1;
    }
  max_am_ = max;
  min_am_ = min;
  ncart_ = nc;
  nfunc = nf;
}

int GaussianShell::max_cartesian() const
{
  int max = 0;
  for (int i=0; i>1);
    }
  return ret;
}

/* Compute the norm for ((x^x1)||(x^x2)).  This is slower than need be. */
static double
norm(int x1,int x2,double c,double ss)
{
  if (x1 < x2) return norm(x2,x1,c,ss);
  if (x1 == 1) {
    if (x2 == 1) return c * ss;
    else return 0.0;
    }
  if (x1 == 0) return ss;
  return c * ( (x1-1) * norm(x1-2,x2,c,ss) + (x2 * norm(x1-1,x2-1,c,ss)));
}

void GaussianShell::convert_coef()
{
  int i,gc;
  double c,ss;

  // Convert the contraction coefficients from coefficients over
  // normalized primitives to coefficients over unnormalized primitives
  for (gc=0; gc).
// The formula is from Obara and Saika (for the basis functions within
// the shell that have powers of x only (a and b refer to the power
// of x):
// (a||b) = 1/(4 alpha) * ( a (a-1||b) + b (a||b-1) )
double
GaussianShell::shell_normalization(int gc)
{
  int i,j;
  double result,c,ss;

  result = 0.0;
  for (i=0; i1) result += (i1-1)*comp_relative_overlap(i1-2,j1,k1,i2,j2,k2);
      if (i2>0) result += i2*comp_relative_overlap(i1-1,j1,k1,i2-1,j2,k2);
      return result;      
    }                   
  if (j1) {             
      if (j1>1) result += (j1-1)*comp_relative_overlap(i1,j1-2,k1,i2,j2,k2);
      if (j2>0) result += j2*comp_relative_overlap(i1,j1-1,k1,i2,j2-1,k2);
      return result;
    }
  if (k1) {
      if (k1>1) result += (k1-1)*comp_relative_overlap(i1,j1,k1-2,i2,j2,k2);
      if (k2>0) result += k2*comp_relative_overlap(i1,j1,k1-1,i2,j2,k2-1);
      return result;
    }
  
  if (i2) {
      if (i2>1) result += (i2-1)*comp_relative_overlap(i1,j1,k1,i2-2,j2,k2);
      if (i1>0) result += i1*comp_relative_overlap(i1-1,j1,k1,i2-1,j2,k2);
      return result;
    }
  if (j2) {
      if (j2>1) result += (j2-1)*comp_relative_overlap(i1,j1,k1,i2,j2-2,k2);
      if (j1>0) result += j1*comp_relative_overlap(i1,j1-1,k1,i2,j2-1,k2);
      return result;
    }
  if (k2) {
      if (k2>1) result += (k2-1)*comp_relative_overlap(i1,j1,k1,i2,j2,k2-2);
      if (k1>0) result += k1*comp_relative_overlap(i1,j1,k1-1,i2,j2,k2-1);
      return result;
    }

  return 1;
}

double
GaussianShell::relative_overlap(int con,
                                int a1, int b1, int c1,
                                int a2, int b2, int c2) const
{
  int result = comp_relative_overlap(a1,b1,c1,a2,b2,c2);
  return (double) result;
}

double
GaussianShell::relative_overlap(const Ref& ints,
                                int con, int func1, int func2) const
{
  if (puream[con]) {
      // depends on how intv2 currently normalizes things
      ExEnv::err0() << indent
           << "GaussianShell::relative_overlap "
           << "only implemented for Cartesians\n";
      abort();
    }

  CartesianIter *i1p = ints->new_cartesian_iter(l[con]);
  CartesianIter *i2p = ints->new_cartesian_iter(l[con]);

  CartesianIter& i1 = *i1p;
  CartesianIter& i2 = *i2p;

  int i;
  for (i1.start(), i=0; i>1);
}

int
GaussianShell::equiv(const GaussianShell *s)
{
  if (nprim != s->nprim) return 0;
  if (ncon != s->ncon) return 0;
  for (int i=0; il[i]) return 0;
      if (puream[i] != s->puream[i]) return 0;
      if (fabs((exp[i] - s->exp[i])/exp[i]) > 1.0e-13) return 0;
      for (int j=0; jcoef[i][j])/coef[i][j]) > 1.0e-13) return 0;
        }
        else {
          if (fabs((coef[i][j] - s->coef[i][j])) > 1.0e-13) return 0;
        }
      }
    }
  return 1;
}

double
GaussianShell::extent(double threshold) const
{
  double tol = 0.1;
  double r0 = tol;
  double r1 = 3.0*r0;
  double b0 = monobound(r0);
  double b1 = monobound(r1);
  //ExEnv::outn() << "r0 = " << r0 << " b0 = " << b0 << endl;
  //ExEnv::outn() << "r1 = " << r0 << " b1 = " << b1 << endl;
  if (b0 <= threshold) {
      return r0;
    }
  // step out until r0 and r1 bracket the return value
  while (b1 > threshold) {
      r0 = r1;
      r1 = 3.0*r0;
      b0 = b1;
      b1 = monobound(r1);
      //ExEnv::outn() << "r0 = " << r0 << " b0 = " << b0 << endl;
      //ExEnv::outn() << "r1 = " << r0 << " b1 = " << b1 << endl;
    }
  while (r1 - r0 > 0.1) {
      double rtest = 0.5*(r0+r1);
      double btest = monobound(rtest);
      if (btest <= threshold) {
          b1 = btest;
          r1 = rtest;
          //ExEnv::outn() << "r1 = " << r0 << " b1 = " << b0 << endl;
        }
      else {
          b0 = btest;
          r0 = rtest;
          //ExEnv::outn() << "r0 = " << r0 << " b0 = " << b0 << endl;
        }
    }
  return r1;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/basis/gaussshell.h0000644001335200001440000002117410201604616021426 0ustar  cljanssusers//
// gaussshell.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_basis_gaussshell_h
#define _chemistry_qc_basis_gaussshell_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 
#include 
#include 

namespace sc {

class CartesianIter;
class SphericalTransformIter;
class Integral;

/// A Gaussian orbital shell.
class GaussianShell: public SavableState
{
  public:
    enum PrimitiveType { Normalized, Unnormalized };
    enum GaussianType { Cartesian, Pure };
  private:
    int nprim;
    int ncon;
    int* l;
    int* puream;
    double* exp;
    double** coef;  // contraction coefficients for unnormalized primitives

    // computed data:
    int nfunc;
    int min_am_;
    int max_am_;
    int ncart_;
    int has_pure_;
    void init_computed_data();

    double shell_normalization(int);
    void convert_coef();
    void normalize_shell();
    PrimitiveType keyval_init(const Ref&,int,int);
    static const char* amtypes;
    static const char* AMTYPES;

    int test_monobound(double &r, double &bound) const;
  public:
    /** A GaussianShell constructor.
        Users of GaussianShell must pass pointers to newed memory that is kept
        by GaussianShell and deleted by the destructor.
        The arguments for the following ctor are:
        
    
          
  •  ncn is the number of contracted functions
             (1 except for SP and gen. con.)
          
  •  nprm is the number of primitives
          
  •  e gives the exponents (length nprm)
          
  •  am gives the angular momentum (length ncn)
          
  •  pure is 1 for pure am and 0 for cartesian (length ncn)
          
  •  c are the contraction coefficients (length ncn by nprm)
          
  •  pt describes whether the primitive functions are to be
            considered normalized or unnormalized.  This effects whether
            or not c is manipulated to give the correct normalization.
          
  •  If do_normalize_shell is true (the default), then the
            shell normalization constants will be folded into the
            coefficients.
        

    */
    GaussianShell(
                  int ncn,
                  int nprm,
                  double* e,
                  int* am,
                  int* pure,
                  double** c,
                  PrimitiveType pt = GaussianShell::Normalized,
                  bool do_normalize_shell = true);
    /** A GaussianShell constructor.  In this ctor pure is either
     GaussianShell::Cartesian or Gaussian::Pure and all of the contracted
     functions are treated in that way. (The user doesn\'t need to compute
     generate a int*pure vector in this case.) */
    GaussianShell(
                  int ncn,
                  int nprm,
                  double* e,
                  int* am,
                  GaussianType pure,
                  double** c,
                  PrimitiveType pt = GaussianShell::Normalized);
    /// Construct a GaussianShell from KeyVal input.
    GaussianShell(const Ref&);
    /// Restore a GaussianShell from a StateIn object.
    GaussianShell(StateIn&);
    /** Construct a GaussianShell from KeyVal input.  If pure
        is nonzero Cartesian functions will be used, otherwise,
        solid harmonics will be used. */
    GaussianShell(const Ref&,int pure);
    ~GaussianShell();
    void save_data_state(StateOut&);
    /// The number of primitive Gaussian shells.
    int nprimitive() const { return nprim; }
    /// The number of contractions formed from the primitives.
    int ncontraction() const { return ncon; }
    /// The number of basis functions.
    int nfunction() const { return nfunc; }
    /// The maximum angular momentum in the shell.
    int max_angular_momentum() const { return max_am_; }
    /// The minimum angular momentum in the shell.
    int min_angular_momentum() const { return min_am_; }
    /// The maximum number of Cartesian functions in any contraction.
    int max_cartesian() const;
    /// The angular momentum of the given contraction.
    int am(int con) const { return l[con]; }
    /// The maximum angular momentum of any contraction.
    int max_am() const { return max_am_; }
    /// The minimum angular momentum of any contraction.
    int min_am() const { return min_am_; }
    /// The character symbol for the angular momentum of the given contraction.
    char amchar(int con) const { return amtypes[l[con]]; }
    /// The number of basis functions coming from the given contraction.
    int nfunction(int con) const;
    /// The total number of functions if this shell was Cartesian.
    int ncartesian() const { return ncart_; }
    /** The total number of Cartesian functions if this shift is applied to
        all of the angular momentums. */
    int ncartesian_with_aminc(int aminc) const;
    /// The number of Cartesian functions for the given contraction.
    int ncartesian(int con) const { return ((l[con]+2)*(l[con]+1))>>1; }
    /// Returns nonzero if contraction con is Cartesian.
    int is_cartesian(int con) const { return !puream[con]; }
    /// Returns nonzero if contraction con is solid harmonics.
    int is_pure(int con) const { return puream[con]; }
    /// Returns nonzero if any contraction is solid harmonics.
    int has_pure() const { return has_pure_; }
    /// Returns the contraction coef for unnormalized primitives.
    double coefficient_unnorm(int con,int prim) const {return coef[con][prim];}
    /// Returns the contraction coef for normalized primitives.
    double coefficient_norm(int con,int prim) const;
    /// Returns the exponent of the given primitive.
    double exponent(int iprim) const { return exp[iprim]; }

    /** Compute the values for this shell at position r.  The
        basis_values argument must be vector of length nfunction(). */
    int values(CartesianIter **, SphericalTransformIter **,
               const SCVector3& r, double* basis_values);
    /** Like values(...), but computes gradients of the basis function
        values, too. */
    int grad_values(CartesianIter **, SphericalTransformIter **,
                    const SCVector3& R,
                    double* g_values,
                    double* basis_values=0) const;
    /** Like values(...), but computes first and second derivatives of the
        basis function values, too. */
    int hessian_values(CartesianIter **, SphericalTransformIter **,
                       const SCVector3& R,
                       double* h_values, double* g_values=0,
                       double* basis_values=0) const;

    /** Returns the intra-generalized-contraction overlap
        matrix element  within an arbitrary
        constant for the shell. */
    double relative_overlap(const Ref&,
                            int con, int func1, int func2) const;
    /** Returns the intra-generalized-contraction overlap matrix element
         within an arbitrary constant for the shell.
        func1 and func2 are determined according to the axis exponents, a1,
        b1, c1, a2, b2, and c2. */
    double relative_overlap(int con,
                            int a1, int b1, int c1,
                            int a2, int b2, int c2) const;

    /// Returns true if this and the argument are equivalent.
    int equiv(const GaussianShell *s);

    /** Returns a radius.  All functions in the shell are below
        threshold outside this radius. */
    double extent(double threshold) const;

    /** Returns a bound for the basis function.  This bound
        is defined so that it is positive and monotonically
        decreasing as a function of r. */
    double monobound(double r) const;

    void print(std::ostream& =ExEnv::out0()) const;
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/basis/gaussshval.cc0000644001335200001440000004151607452522321021602 0ustar  cljanssusers//
// gaussshval.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 

#include 
#include 

#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

#define MAX_NPRIM 20
#define MAX_NCON  10
#define MAX_AM    8

int
GaussianShell::values(CartesianIter **civec, SphericalTransformIter **sivec,
                      const SCVector3& r, double* basis_values)
{
  return hessian_values(civec, sivec, r, 0, 0, basis_values);
}

int
GaussianShell::grad_values(CartesianIter **civec,
                           SphericalTransformIter **sivec,
                           const SCVector3& r,
                           double* g_values,
                           double* basis_values) const
{
  return hessian_values(civec, sivec, r, 0, g_values, basis_values);
}

int
GaussianShell::hessian_values(CartesianIter **civec,
                           SphericalTransformIter **sivec,
                           const SCVector3& r,
                           double* h_values,
                           double* g_values,
                           double* basis_values) const
{

  // compute the maximum angular momentum component of the shell
  int maxam = max_am();
  if (g_values || h_values) maxam++;
  if (h_values) maxam++;

  // check limitations
  if (nprim > MAX_NPRIM || ncon > MAX_NCON || maxam >= MAX_AM) {
      ExEnv::err0() << indent
           << "GaussianShell::grad_values: limit exceeded:\n"
           << indent
           << scprintf(
               "ncon = %d (%d max) nprim = %d (%d max) maxam = %d (%d max)\n",
               ncon,MAX_NCON,nprim,MAX_NPRIM,maxam,MAX_AM-1);
      abort();
    }

  // loop variables
  int i,j;

  // precompute powers of x, y, and z
  double xs[MAX_AM];
  double ys[MAX_AM];
  double zs[MAX_AM];
  xs[0] = ys[0] = zs[0] = 1.0;
  if (maxam>0) {
      xs[1] = r[0];
      ys[1] = r[1];
      zs[1] = r[2];
    }
  for (i=2; i<=maxam; i++) {
      xs[i] = xs[i-1]*r[0];
      ys[i] = ys[i-1]*r[1];
      zs[i] = zs[i-1]*r[2];
    }

  // precompute r*r
  double r2;
  if (maxam<2) {
      r2 = 0.0;
      for (i=0; i<3; i++) {
          r2+=r[i]*r[i];
        }
    }
  else {
      r2 = xs[2] + ys[2] + zs[2];
    }

  // precompute exponentials
  double exps[MAX_NPRIM];
  for (i=0; in();
              memset(&basis_values[i_basis], 0, sizeof(double)*n);
              for (ti->start(); ti->ready(); ti->next()) {
                  basis_values[i_basis + ti->pureindex()]
                      += ti->coef() * cart_basis_values[ti->cartindex()];
                }
              i_basis += n;
            }
        }
    }

  // compute the gradient of the shell values
  if (g_values) {
      int i_grad=0;                // Basis function counter
      for (i=0; in();
              memset(&g_values[i_grad], 0, sizeof(double)*n*3);
              for (ti->start(); ti->ready(); ti->next()) {
                  double coef = ti->coef();
                  int pi = ti->pureindex();
                  int ci = ti->cartindex();
                  for (int xyz=0; xyz<3; xyz++) {
                      g_values[i_grad + pi*3 + xyz]
                          += coef * cart_g_values[ci*3 + xyz];
                    }
                }
              i_grad += 3*n;
            }
        }
    }

  // compute the hessian of the shell values
  if (h_values) {
      int i_hess=0;                // Basis function counter
      for (i=0; i0) {
                      cart_h[i_cart] += pre_g * a*xs[a]*ys[b]*zs[c];
                      if (a>1) cart_h[i_cart] += pre * a*(a-1)
                                               * xs[a-2]*ys[b]*zs[c];
                    }
                  i_cart++;

                  // yx
                  cart_h[i_cart] = pre_h * xs[a+1]*ys[b+1]*zs[c];
                  if (a>0)
                      cart_h[i_cart] += pre_g * a * xs[a-1]*ys[b+1]*zs[c];
                  if (b>0)
                      cart_h[i_cart] += pre_g * b * xs[a+1]*ys[b-1]*zs[c];
                  if (a>0 && b>0)
                      cart_h[i_cart] += pre * a*b * xs[a-1]*ys[b-1]*zs[c];
                  i_cart++;

                  // yy
                  cart_h[i_cart] = pre_h * xs[a]*ys[b+2]*zs[c]
                                 + pre_g * (b+1) * xs[a]*ys[b]*zs[c];
                  if (b>0) {
                      cart_h[i_cart] += pre_g * b*xs[a]*ys[b]*zs[c];
                      if (b>1) cart_h[i_cart] += pre * b*(b-1)
                                               * xs[a]*ys[b-2]*zs[c];
                    }
                  i_cart++;

                  // zx
                  cart_h[i_cart] = pre_h * xs[a+1]*ys[b]*zs[c+1];
                  if (a>0)
                      cart_h[i_cart] += pre_g * a * xs[a-1]*ys[b]*zs[c+1];
                  if (c>0)
                      cart_h[i_cart] += pre_g * c * xs[a+1]*ys[b]*zs[c-1];
                  if (a>0 && c>0)
                      cart_h[i_cart] += pre * a*c * xs[a-1]*ys[b]*zs[c-1];
                  i_cart++;

                  // zy
                  cart_h[i_cart] = pre_h * xs[a]*ys[b+1]*zs[c+1];
                  if (c>0)
                      cart_h[i_cart] += pre_g * c * xs[a]*ys[b+1]*zs[c-1];
                  if (b>0)
                      cart_h[i_cart] += pre_g * b * xs[a]*ys[b-1]*zs[c+1];
                  if (c>0 && b>0)
                      cart_h[i_cart] += pre * c*b * xs[a]*ys[b-1]*zs[c-1];
                  i_cart++;

                  // zz
                  cart_h[i_cart] = pre_h * xs[a]*ys[b]*zs[c+2]
                                 + pre_g * (c+1) * xs[a]*ys[b]*zs[c];
                  if (c>0) {
                      cart_h[i_cart] += pre_g * c*xs[a]*ys[b]*zs[c];
                      if (c>1) cart_h[i_cart] += pre * c*(c-1)
                                               * xs[a]*ys[b]*zs[c-2];
                    }
                  i_cart++;
                }
              if (puream[i]) {
                  SphericalTransformIter *ti = sivec[l[i]];
                  int n = ti->n();
                  memset(&h_values[i_hess], 0, sizeof(double)*n*6);
                  for (ti->start(); ti->ready(); ti->next()) {
                      double coef = ti->coef();
                      int pi = ti->pureindex();
                      int ci = ti->cartindex();
                      for (int xyz2=0; xyz2<6; xyz2++) {
                          h_values[i_hess + pi*6 + xyz2]
                              += coef * cart_h[ci*6 + xyz2];
                        }
                    }
                  i_hess += 6*n;
                }
              else {
                  i_hess += 3*(l[i]+1)*(l[i]+2);
                }
            }
        }
    }

  return i_basis;
}

int
GaussianShell::test_monobound(double &r, double &bound) const
{
  // compute the maximum angular momentum component of the shell
  // add one since derivatives will be needed
  int maxam = max_am() + 1;

  // check limitations
  if (nprim > MAX_NPRIM || ncon > MAX_NCON || maxam >= MAX_AM) {
      ExEnv::err0() << indent
           << "GaussianShell::gaussshval: limit exceeded:\n"
           << indent
           << scprintf(
               "ncon = %d (%d max) nprim = %d (%d max) maxam = %d (%d max)\n",
               ncon,MAX_NCON,nprim,MAX_NPRIM,maxam,MAX_AM-1);
      abort();
    }

  // loop variables
  int i,j;

  // precompute powers of r
  double rs[MAX_AM+1];
  rs[0] = 1.0;
  if (maxam>0) {
      rs[1] = r;
    }
  for (i=2; i<=maxam; i++) {
      rs[i] = rs[i-1]*r;
    }

  // precompute r*r
  double r2 = r*r;

  // precompute exponentials
  double exps[MAX_NPRIM];
  for (i=0; i= x^a y^b z^c
      double component_bound = rs[l[i]]*precon[i];
      if (l[i] > 0) {
          double d1 = -2.0*rs[l[i]+1]*precon_w[i];
          double d2 = l[i]*rs[l[i]-1]*precon[i];
          if (d1+d2 > 0) {
              // This bound is no good since the contraction is increasing
              // at this position.  Move r out and return to let the driver
              // call again.
              double rold = r;
              r = sqrt(l[i]*precon[i]/(2.0*precon_w[i]));
              if (r max_bound) {
          max_bound = component_bound;
      }
    }

  bound = max_bound;
  return 0;
}

double
GaussianShell::monobound(double r) const
{
  // doesn't work at r <= zero
  if (r<=0.001) r = 0.001;
  double b;
  while (test_monobound(r, b));
  return b;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/basis/gpetite.cc0000644001335200001440000001262410073664700021062 0ustar  cljanssusers//
// gpetite.cc --- implementation of GPetite4 and helpers
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: SNL
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 
#include 

using namespace std;
using namespace sc;

////////////////////////////////////////////////////////////////////////////

canonical_aaaa::canonical_aaaa()
{
}

canonical_aaaa::canonical_aaaa(const Ref bi,
                               const Ref bj,
                               const Ref bk,
                               const Ref bl)
{
}

////////////////////////////////////////////////////////////////////////////

canonical_aabc::canonical_aabc(const Ref bi,
                               const Ref bj,
                               const Ref bk,
                               const Ref bl)
{
  nk_ = bk->nshell();
  nl_ = bl->nshell();
}

////////////////////////////////////////////////////////////////////////////


canonical_aabb::canonical_aabb(const Ref bi,
                               const Ref bj,
                               const Ref bk,
                               const Ref bl)
{
  int ni = bi->nshell();
  nij_ = (ni*long(ni+1))>>1;
}

////////////////////////////////////////////////////////////////////////////

canonical_abcd::canonical_abcd(const Ref bi,
                               const Ref bj,
                               const Ref bk,
                               const Ref bl)
{
  ni_ = bi->nshell();
  nj_ = bj->nshell();
  nk_ = bk->nshell();
}


/////////////////////////////////////////////////////////////////////////////

GenPetite4::GenPetite4(const Ref &b1,
                       const Ref &b2,
                       const Ref &b3,
                       const Ref &b4)
{
  int **atom_map;
  b1_ = b1;
  b2_ = b2;
  b3_ = b3;
  b4_ = b4;

  ng_ = b1->molecule()->point_group()->char_table().order();
  if (b2->molecule()->point_group()->char_table().order() != ng_
      || b3->molecule()->point_group()->char_table().order() != ng_
      || b4->molecule()->point_group()->char_table().order() != ng_) {
    throw std::runtime_error("GPetite4: not all point groups are the same");
  }
  c1_ =  (ng_ == 1);

  atom_map = compute_atom_map(b1);
  shell_map_i_ = compute_shell_map(atom_map,b1);
  delete_atom_map(atom_map,b1);

  atom_map = compute_atom_map(b2);
  shell_map_j_ = compute_shell_map(atom_map,b2);
  delete_atom_map(atom_map,b2);

  atom_map = compute_atom_map(b3);
  shell_map_k_ = compute_shell_map(atom_map,b3);
  delete_atom_map(atom_map,b3);

  atom_map = compute_atom_map(b4);
  shell_map_l_ = compute_shell_map(atom_map,b4);
  delete_atom_map(atom_map,b4);
}

GenPetite4::~GenPetite4() {
  delete_shell_map(shell_map_i_,b1_);
  delete_shell_map(shell_map_j_,b2_);
  delete_shell_map(shell_map_k_,b3_);
  delete_shell_map(shell_map_l_,b4_);
}

/////////////////////////////////////////////////////////////////////////////

template  GPetite4::GPetite4(const Ref &b1,
         const Ref &b2,
         const Ref &b3,
         const Ref &b4,
         const C4& c): GenPetite4(b1,b2,b3,b4), c_(c)
{
}

template  GPetite4::~GPetite4()
{
}

/////////////////////////////////////////////////////////////////////////////

Ref
sc::construct_gpetite(const Ref &b1,
                  const Ref &b2,
                  const Ref &b3,
                  const Ref &b4)
{
  if (b1 == b2 && b1 == b3 && b1 == b4) {
    canonical_aaaa c4(b1,b2,b3,b4);
    return new GPetite4(b1,b2,b3,b4,c4);
  }
  else if (b1 == b2 && b3 != b4) {
    canonical_aabc c4(b1,b2,b3,b4);
    return new GPetite4(b1,b2,b3,b4,c4);
  }
  else if (b1 == b2 && b3 == b4) {
    canonical_aabb c4(b1,b2,b3,b4);
    return new GPetite4(b1,b2,b3,b4,c4);
  }
  else {
    canonical_abcd c4(b1,b2,b3,b4);
    return new GPetite4(b1,b2,b3,b4,c4);
  }
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/basis/gpetite.h0000644001335200001440000001370610073664700020726 0ustar  cljanssusers//
// gpetite.h --- definition of the generalized petite list class
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_basis_gpetite_h
#define _chemistry_qc_basis_gpetite_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

#include 
#include 
#include 
#include 

namespace sc {

/** If the shell loop structure has 8 fold symmetry, then
 *  this should be used as the template argument to GPetite4.
*/
class canonical_aaaa {
  public:
    canonical_aaaa();
    canonical_aaaa(const Ref bi,
                   const Ref bj,
                   const Ref bk,
                   const Ref bl
                   );
    sc_int_least64_t offset(int i, int j, int k, int l) {
      long ij = (i>j?(((i*long(i+1))>>1)+j):(((j*long(j+1))>>1)+i));
      long kl = (k>l?(((k*long(k+1))>>1)+l):(((l*long(l+1))>>1)+k));
      sc_int_least64_t
          off = (ij>kl?(((ij*sc_int_least64_t(ij+1))>>1)+kl)
                 :(((kl*sc_int_least64_t(kl+1))>>1)+ij));
      return off;
    }
};

/** If the shell loop structure has 2 fold symmetry between the first
 *  two indices, then this should be used as the template argument to
 *  GPetite4.
*/
class canonical_aabc {
    long nk_, nl_;
  public:
    canonical_aabc(const Ref bi,
                   const Ref bj,
                   const Ref bk,
                   const Ref bl
                   );
    sc_int_least64_t offset(int i, int j, int k, int l) {
      long ij = (i>j?(((i*long(i+1))>>1)+j):(((j*long(j+1))>>1)+i));
      return k + nk_*sc_int_least64_t(l + nl_*ij);
    }
};

/** If the shell loop structure has 2 fold symmetry between the first two
 *  indices and a 2 fold symmetry between the last two indices, then this
 *  should be used as the template argument to GPetite4.
*/
class canonical_aabb {
    long nij_;
  public:
    canonical_aabb(const Ref bi,
                   const Ref bj,
                   const Ref bk,
                   const Ref bl
                   );
    sc_int_least64_t offset(int i, int j, int k, int l) {
      long ij = (i>j?(((i*long(i+1))>>1)+j):(((j*long(j+1))>>1)+i));
      long kl = (k>l?(((k*long(k+1))>>1)+l):(((l*long(l+1))>>1)+k));
      return ij + nij_*sc_int_least64_t(kl);
    }
};

/** If the shell loop structure has no symmetry, then
 *  this should be used as the template argument to GPetite4.
*/
class canonical_abcd {
    int ni_, nj_, nk_;
  public:
    canonical_abcd(const Ref bi,
                   const Ref bj,
                   const Ref bk,
                   const Ref bl
                   );
    sc_int_least64_t offset(int i, int j, int k, int l) {
      return (i + ni_*sc_int_least64_t(j + nj_*long(k + nk_*l)));
    }
};

/** This class is an abstract base to a generalized four index petite list.
*/
class GenPetite4: public RefCount {
protected:
  bool c1_;
  int ng_;
  int **shell_map_i_;
  int **shell_map_j_;
  int **shell_map_k_;
  int **shell_map_l_;
  Ref b1_, b2_, b3_, b4_;
public:
  GenPetite4(const Ref &b1,
             const Ref &b2,
             const Ref &b3,
             const Ref &b4);
  ~GenPetite4();
  virtual int in_p4(int i, int j, int k, int l) = 0;
};

/** This is a "factory" that prodces generalized four index petite list objects.
*/
extern Ref
construct_gpetite(const Ref &b1,
                  const Ref &b2,
                  const Ref &b3,
                  const Ref &b4);

/** This class provides a generalized four index petite list.
 * The template argument is a class that computes an canonical offset
 * given four indices for the particular shell loop structure employed.
 * Example template class parameters are canonical_aaaa, canonical_aabc,
 * canonical_aabb, and canonical_abcd.
 */
template 
class GPetite4: public GenPetite4 {
    C4 c_;
  public:
    GPetite4(const Ref &b1,
             const Ref &b2,
             const Ref &b3,
             const Ref &b4,
             const C4& c);
    ~GPetite4();
    int in_p4(int i, int j, int k, int l);
};

template 
inline int
GPetite4::in_p4(int i, int j, int k, int l)
{
  if (c1_) return 1;

  sc_int_least64_t ijkl = c_.offset(i,j,k,l);
  int nijkl = 1;

  for (int g=1; g < ng_; g++) {
      int gi = shell_map_i_[i][g];
      int gj = shell_map_j_[j][g];
      int gk = shell_map_k_[k][g];
      int gl = shell_map_l_[l][g];
      sc_int_least64_t gijkl = c_.offset(gi,gj,gk,gl);

      if (gijkl > ijkl) return 0;
      else if (gijkl == ijkl) nijkl++;
  }

  return ng_/nijkl;
}

}



#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/basis/integral.cc0000644001335200001440000001766510216466273021244 0ustar  cljanssusers//
// integral.cc --- implementation of the Integral class
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 

#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

static ClassDesc Integral_cd(
  typeid(Integral),"Integral",2,"public SavableState",
  0, 0, 0);

Integral::Integral(const Ref &b1,
                   const Ref &b2,
                   const Ref &b3,
                   const Ref &b4)
{
  storage_ = 0;
  storage_used_ = 0;
  grp_ = MessageGrp::get_default_messagegrp();
  set_basis(b1,b2,b3,b4);
}

Integral::~Integral()
{
}

Integral::Integral(StateIn& s) :
  SavableState(s)
{
  storage_used_ = 0;
  bs1_ << SavableState::restore_state(s);
  bs2_ << SavableState::restore_state(s);
  bs3_ << SavableState::restore_state(s);
  bs4_ << SavableState::restore_state(s);
  if (s.version(::class_desc()) >= 2) {
    double dstorage;
    s.get(dstorage);
    storage_ = size_t(dstorage);
  }
  else {
    unsigned int istorage;
    s.get(istorage);
    storage_ = istorage;
  }
  grp_ = MessageGrp::get_default_messagegrp();
}

Integral::Integral(const Ref&)
{
  storage_used_ = 0;
  storage_ = 0;
  grp_ = MessageGrp::get_default_messagegrp();
}

void
Integral::save_data_state(StateOut&o)
{
  SavableState::save_state(bs1_.pointer(),o);
  SavableState::save_state(bs2_.pointer(),o);
  SavableState::save_state(bs3_.pointer(),o);
  SavableState::save_state(bs4_.pointer(),o);
  double dstorage = storage_;
  o.put(dstorage);
}

Ref default_integral;

void
Integral::set_default_integral(const Ref& intf)
{
  default_integral = intf;
}

// Liberally borrowed from ThreadGrp
Integral*
Integral::initial_integral(int& argc, char ** argv)
{
  Integral *intf = 0;
  char * keyval_string = 0;
  
  // see if an integral factory is given on the command line
  if (argc && argv) {
    for (int i=0; i < argc; i++) {
      if (argv[i] && !strcmp(argv[i], "-integral")) {
        char *integral_string = argv[i];
        i++;
        if (i >= argc) {
          throw runtime_error("-integral must be followed by an argument");
        }
        keyval_string = argv[i];
        // move the integral arguments to the end of argv
        int j;
        for (j=i+1; jclass_name() << ends;
      throw runtime_error(errmsg.str());
    }
    // prevent an accidental delete
    intf->reference();
    strkv = 0;
    dc = 0;
    // accidental delete not a problem anymore since all smart pointers
    // to intf are dead
    intf->dereference();
    return intf;
  }

  return 0;
}

int
Integral::equiv(const Ref &integral)
{
  return eq(class_desc(),integral->class_desc());
}

Ref
Integral::petite_list()
{
  return new PetiteList(bs1_, this);
}

Ref
Integral::petite_list(const Ref& gbs)
{
  return new PetiteList(gbs, this);
}

ShellRotation
Integral::shell_rotation(int am, SymmetryOperation& so, int pure)
{
  this->reference();
  ShellRotation r(am, so, this, pure);
  this->dereference();
  return r;
}

void
Integral::set_basis(const Ref &b1,
                    const Ref &b2,
                    const Ref &b3,
                    const Ref &b4)
{
  bs1_ = b1;
  bs2_ = b2;
  bs3_ = b3;
  bs4_ = b4;
  if (bs2_.null()) bs2_ = bs1_;
  if (bs3_.null()) bs3_ = bs2_;
  if (bs4_.null()) bs4_ = bs3_;
}

size_t
Integral::storage_required_eri(const Ref &b1,
			       const Ref &b2,
			       const Ref &b3,
			       const Ref &b4)
{
  // By default, generated ERI evaluator will not need
  // any significant amount of memory
  return 0;
}

size_t
Integral::storage_required_eri_deriv(const Ref &b1,
				     const Ref &b2,
				     const Ref &b3,
				     const Ref &b4)
{
  // By default, generated derivative ERI evaluator will not need
  // any significant amount of memory
  return 0;
}

size_t
Integral::storage_required_grt(const Ref &b1,
			       const Ref &b2,
			       const Ref &b3,
			       const Ref &b4)
{
  // By default, generated GRT evaluator will not need
  // any significant amount of memory
  return 0;
}

size_t
Integral::storage_unused()
{
  ptrdiff_t tmp=storage_-storage_used_;
  return (tmp<0?0:tmp);
}

Ref
Integral::grt()
{
  throw std::runtime_error("Integral::grt(): not implemented in this particular integrals factory.");
}

Ref
Integral::point_charge1(const Ref&)
{
  throw std::runtime_error("Integral::point_charge1(): not implemented in this particular integrals factory.");
}

Ref
Integral::electron_repulsion3()
{
  throw std::runtime_error("Integral::electron_repulsion3(): not implemented in this particular integrals factory.");
}

Ref
Integral::electron_repulsion3_deriv()
{
  throw std::runtime_error("Integral::electron_repulsion3_deriv(): not implemented in this particular integrals factory.");
}

Ref
Integral::electron_repulsion2()
{
  throw std::runtime_error("Integral::electron_repulsion2(): not implemented in this particular integrals factory.");
}

Ref
Integral::electron_repulsion2_deriv()
{
  throw std::runtime_error("Integral::electron_repulsion2_deriv(): not implemented in this particular integrals factory.");
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/basis/integral.h0000644001335200001440000002544110277731157021100 0ustar  cljanssusers//
// integral.h --- definition of the Integral class
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_basis_integral_h
#define _chemistry_qc_basis_integral_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

#include 
#include 
#include 
#include 
#include 

namespace sc {

class SymmetryOperation;
class RefSymmSCMatrix;
class ShellRotation;
class CartesianIter;
class RedundantCartesianIter;
class RedundantCartesianSubIter;
class SphericalTransformIter;
class SphericalTransform;
class PointBag_double;
class PetiteList;

/** The Integral abstract class acts as a factory to provide objects that
compute one and two electron integrals.  */
class Integral : public SavableState {
  protected:
    /** Initialize the Integral object given a GaussianBasisSet for
        each center. */
    Integral(const Ref &b1,
             const Ref &b2,
             const Ref &b3,
             const Ref &b4);
    Ref bs1_;
    Ref bs2_;
    Ref bs3_;
    Ref bs4_;

    // the maximum number of bytes that should be used for
    // storing intermediates
    size_t storage_;
    size_t storage_used_;

    Ref grp_;
  public:
    /// Restore the Integral object from the given StateIn object.
    Integral(StateIn&);
    /// Construct the Integral object from the given KeyVal object.
    Integral(const Ref&);

    virtual ~Integral();
    
    void save_data_state(StateOut&);

    /** Create an integral factory.  This routine looks for a -integral
        argument, then the environmental variable INTEGRAL.
        The argument to -integral should
        be either string for a ParsedKeyVal constructor or a classname.
        This factory is not guaranteed to have its storage and basis
        sets set up properly, hence set_basis and set_storage
        need to be called on it. */
    static Integral* initial_integral(int &argc, char **argv);
    /// Specifies a new default Integral factory
    static void set_default_integral(const Ref&);
    /// Returns the default Integral factory
    static Integral* get_default_integral();
    /// Clones the given Integral factory. The new factory may need to have set_basis and set_storage to be called on it.
    virtual Integral* clone() =0;

    /** Returns nonzero if this and the given Integral object have the same
        integral ordering, normalization conventions, etc.  */
    virtual int equiv(const Ref &);

    /// Sets the total amount of storage, in bytes, that is available.
    void set_storage(size_t i) { storage_=i; };
    /// Returns how much storage has been used.
    size_t storage_used() { return storage_used_; }
    /// Returns how much storage was not needed.
    size_t storage_unused();
  /** Returns how much storage will be needed to initialize a two-body integrals
      evaluator for electron repulsion integrals. */
    virtual size_t storage_required_eri(const Ref &b1,
					const Ref &b2 = 0,
					const Ref &b3 = 0,
					const Ref &b4 = 0);
  /** Returns how much storage will be needed to initialize a two-body integrals
      evaluator for linear R12 integrals. */
    virtual size_t storage_required_grt(const Ref &b1,
					const Ref &b2 = 0,
					const Ref &b3 = 0,
					const Ref &b4 = 0);
  /** Returns how much storage will be needed to initialize a two-body integrals
      evaluator for derivative electron repulsion integrals. */
    virtual size_t storage_required_eri_deriv(const Ref &b1,
					      const Ref &b2 = 0,
					      const Ref &b3 = 0,
					      const Ref &b4 = 0);

    /** The specific integral classes use this to tell Integral
        how much memory they are using/freeing. */
    void adjust_storage(ptrdiff_t s) { storage_used_ += s; }

    /// Return the PetiteList object.
    Ref petite_list();
    /// Return the PetiteList object for the given basis set.
    Ref petite_list(const Ref&);
    /** Return the ShellRotation object for a shell of the given angular
        momentum.  Pass nonzero to pure to do solid harmonics. */
    ShellRotation shell_rotation(int am, SymmetryOperation&, int pure=0);

    /// Set the basis set for each center.
    virtual void set_basis(const Ref &b1,
                           const Ref &b2 = 0,
                           const Ref &b3 = 0,
                           const Ref &b4 = 0);

    // /////////////////////////////////////////////////////////////////////
    // the following must be defined in the specific integral package

    /** Return a CartesianIter object.  The caller is responsible for
        freeing the object. */
    virtual CartesianIter * new_cartesian_iter(int) =0;
    /** Return a RedundantCartesianIter object.  The caller is responsible
        for freeing the object. */
    virtual RedundantCartesianIter * new_redundant_cartesian_iter(int) =0;
    /** Return a RedundantCartesianSubIter object.  The caller is
        responsible for freeing the object. */
    virtual RedundantCartesianSubIter*
                                 new_redundant_cartesian_sub_iter(int) =0;
    /** Return a SphericalTransformIter object.  The caller is
        responsible for freeing the object. */
    virtual SphericalTransformIter *
                  new_spherical_transform_iter(int l,
                                               int inv=0, int subl=-1) =0;
    /** Return a SphericalTransform object.  The pointer is only valid
        while this Integral object is valid. */
    virtual const SphericalTransform *
                  spherical_transform(int l,
                                      int inv=0, int subl=-1) =0;
    
    /// Return a OneBodyInt that computes the overlap.
    virtual Ref overlap() =0;
    
    /// Return a OneBodyInt that computes the kinetic energy.
    virtual Ref kinetic() =0;

    /** Return a OneBodyInt that computes the integrals for interactions
        with point charges. */
    virtual Ref point_charge(const Ref&) =0;

    /** Return a OneBodyInt that computes the integrals for interactions
        with point charges. */
    virtual Ref point_charge1(const Ref&);

    /** Return a OneBodyInt that computes the nuclear repulsion integrals.
        Charges from the atoms on center one are used.  If center two is
        not identical to center one, then the charges on center two are
        included as well.  */
    virtual Ref nuclear() = 0;

    /// Return a OneBodyInt that computes the core Hamiltonian integrals.
    virtual Ref hcore() = 0;

    /** Return a OneBodyInt that computes the electric field integrals
        dotted with a given vector. */
    virtual Ref efield_dot_vector(const Ref&) =0;

    /** Return a OneBodyInt that computes electric dipole moment integrals.
	The canonical order of integrals in a set is x, y, z. */
    virtual Ref dipole(const Ref&) =0;

    /** Return a OneBodyInt that computes electric quadrupole moment integrals.
	The canonical order of integrals in a set is x^2, xy, xz, y^2, yz, z^2. */
    virtual Ref quadrupole(const Ref&) =0;

    /// Return a OneBodyDerivInt that computes overlap derivatives.
    virtual Ref overlap_deriv() =0;
                                             
    /// Return a OneBodyDerivInt that computes kinetic energy derivatives.
    virtual Ref kinetic_deriv() =0;
                                             
    /// Return a OneBodyDerivInt that computes nuclear repulsion derivatives.
    virtual Ref nuclear_deriv() =0;
                                     
    /// Return a OneBodyDerivInt that computes core Hamiltonian derivatives.
    virtual Ref hcore_deriv() =0;

    /** Return a TwoBodyThreeCenterInt that computes electron repulsion
        integrals.  If this is not re-implemented it will throw. */
    virtual Ref electron_repulsion3();

    /** Return a TwoBodyThreeCenterInt that computes electron repulsion
        integrals.  If this is not re-implemented it will throw. */
    virtual Ref electron_repulsion3_deriv();

    /** Return a TwoBodyTwoCenterInt that computes electron repulsion
        integrals. If this is not re-implemented it will throw. */
    virtual Ref electron_repulsion2();

    /** Return a TwoBodyTwoCenterInt that computes electron repulsion
        integrals. If this is not re-implemented it will throw. */
    virtual Ref electron_repulsion2_deriv();

    /// Return a TwoBodyInt that computes electron repulsion integrals.
    virtual Ref electron_repulsion() =0;

    /// Return a TwoBodyDerivInt that computes electron repulsion derivatives.
    virtual Ref electron_repulsion_deriv() =0;

    /** Return a TwoBodyInt that computes two-electron integrals specific
        to linear R12 methods.  According to the convention in the
        literature, "g" stands for electron repulsion integral, "r" for the
        integral of r12 operator, and "t" for the commutator
        integrals. Implementation for this kind of TwoBodyInt is
        optional. */
    virtual Ref grt();
    
    /// Return the MessageGrp used by the integrals objects.
    Ref messagegrp() { return grp_; }
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/basis/obint.cc0000644001335200001440000004506710216466273020547 0ustar  cljanssusers//
// obint.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 

#include 
#include 
#include 

#include 
#include 

using namespace sc;

///////////////////////////////////////////////////////////////////////

EfieldDotVectorData::~EfieldDotVectorData()
{
}

void
EfieldDotVectorData::set_position(double*p)
{
  position[0] = p[0];
  position[1] = p[1];
  position[2] = p[2];
}

void
EfieldDotVectorData::set_vector(double*v)
{
  vector[0] = v[0];
  vector[1] = v[1];
  vector[2] = v[2];
}

///////////////////////////////////////////////////////////////////////

DipoleData::~DipoleData()
{
}

void
DipoleData::set_origin(double*o)
{
  origin[0] = o[0];
  origin[1] = o[1];
  origin[2] = o[2];
}

///////////////////////////////////////////////////////////////////////

PointChargeData::PointChargeData(int ncharges,
                                 const double *const*positions,
                                 const double *charges,
                                 int copy_data)
{
  ncharges_ = ncharges;
  if (copy_data) {
    alloced_positions_ = new double*[ncharges];
    alloced_charges_ = new double[ncharges];
    memcpy(alloced_charges_, charges, sizeof(double)*ncharges);
    double *tmp = new double[ncharges*3];
    for (int i=0; i&bs1,
                       const Ref&bs2) :
  integral_(integral),
  bs1_(bs1), bs2_(bs2)
{
  buffer_ = 0;
}

OneBodyInt::~OneBodyInt()
{
}

int
OneBodyInt::nbasis() const
{
  return bs1_->nbasis();
}

int
OneBodyInt::nbasis1() const
{
  return bs1_->nbasis();
}

int
OneBodyInt::nbasis2() const
{
  return bs2_->nbasis();
}

int
OneBodyInt::nshell() const
{
  return bs1_->nshell();
}

int
OneBodyInt::nshell1() const
{
  return bs1_->nshell();
}

int
OneBodyInt::nshell2() const
{
  return bs2_->nshell();
}

Ref
OneBodyInt::basis()
{
  return bs1_;
}

Ref
OneBodyInt::basis1()
{
  return bs1_;
}

Ref
OneBodyInt::basis2()
{
  return bs2_;
}

const double *
OneBodyInt::buffer() const
{
  return buffer_;
}

void
OneBodyInt::reinitialize()
{
}

bool
OneBodyInt::cloneable()
{
  return false;
}

Ref
OneBodyInt::clone()
{
  throw std::runtime_error("OneBodyInt::clone() not implemented");
}

///////////////////////////////////////////////////////////////////////

OneBodyOneCenterInt::OneBodyOneCenterInt(Integral* integral,
                                         const Ref&bs1) :
  integral_(integral),
  bs1_(bs1)
{
  buffer_ = 0;
}

OneBodyOneCenterInt::~OneBodyOneCenterInt()
{
}

int
OneBodyOneCenterInt::nbasis() const
{
  return bs1_->nbasis();
}

int
OneBodyOneCenterInt::nbasis1() const
{
  return bs1_->nbasis();
}

int
OneBodyOneCenterInt::nshell() const
{
  return bs1_->nshell();
}

int
OneBodyOneCenterInt::nshell1() const
{
  return bs1_->nshell();
}

Ref
OneBodyOneCenterInt::basis()
{
  return bs1_;
}

Ref
OneBodyOneCenterInt::basis1()
{
  return bs1_;
}

const double *
OneBodyOneCenterInt::buffer() const
{
  return buffer_;
}

void
OneBodyOneCenterInt::reinitialize()
{
}

bool
OneBodyOneCenterInt::cloneable()
{
  return false;
}

Ref
OneBodyOneCenterInt::clone()
{
  throw std::runtime_error("OneBodyOneCenterInt::clone() not implemented");
}

///////////////////////////////////////////////////////////////////////

OneBodyOneCenterWrapper::OneBodyOneCenterWrapper(const Ref& ob,
                                                 int jsh):
  OneBodyOneCenterInt(ob->integral(),ob->basis1()),
  ob_(ob),
  jsh_(jsh)
{
  buffer_ = const_cast(ob_->buffer());
}

void
OneBodyOneCenterWrapper::compute_shell(int ish)
{
  ob_->compute_shell(ish,jsh_);
}


///////////////////////////////////////////////////////////////////////

ShellPairIter::ShellPairIter()
{
}

ShellPairIter::~ShellPairIter()
{
}

void
ShellPairIter::init(const double * b, int ishell, int jshell,
                    int fi, int fj, int ni, int nj,
                    int red, double scl)
{
  e12 = ((ishell==jshell) && red);
  
  ioffset=fi;
  joffset=fj;

  iend=ni;
  jend=nj;

  buf=b;
  scale_=scl;
}

///////////////////////////////////////////////////////////////////////

OneBodyIntIter::OneBodyIntIter()
{
}

OneBodyIntIter::OneBodyIntIter(const Ref& o) :
  obi(o)
{
}

OneBodyIntIter::~OneBodyIntIter()
{
}

void
OneBodyIntIter::start(int ist, int jst, int ien, int jen)
{
  istart=ist;
  jstart=jst;
  iend=ien;
  jend=jen;
  
  icur=istart;
  jcur=jstart;

  if (!iend) {
    iend=obi->nshell1();
    jend=obi->nshell2();
  }

  ij = (icur*(icur+1)>>1) + jcur;
}

static inline int
min(int i, int j)
{
  return (i>1) + jcur;
}

double
OneBodyIntIter::scale() const
{
  return 1.0;
}

ShellPairIter&
OneBodyIntIter::current_pair()
{
  obi->compute_shell(icur,jcur);
  spi.init(obi->buffer(), icur, jcur,
           obi->basis1()->shell_to_function(icur),
           obi->basis2()->shell_to_function(jcur),
           obi->basis1()->operator()(icur).nfunction(),
           obi->basis2()->operator()(jcur).nfunction(),
           redund, scale()
           );

  return spi;
}

bool
OneBodyIntIter::cloneable()
{
  return obi->cloneable();
}

Ref
OneBodyIntIter::clone()
{
  return new OneBodyIntIter(obi->clone());
}

///////////////////////////////////////////////////////////////////////

OneBodyIntOp::OneBodyIntOp(const Ref& it)
{
  iter = new OneBodyIntIter(it);
}

OneBodyIntOp::OneBodyIntOp(const Ref& it) :
  iter(it)
{
}

OneBodyIntOp::~OneBodyIntOp()
{
}

bool
OneBodyIntOp::cloneable()
{
  return iter->cloneable();
}

Ref
OneBodyIntOp::clone()
{
  return new OneBodyIntOp(iter->clone());
}

void
OneBodyIntOp::process(SCMatrixBlockIter& b)
{
  ExEnv::err0() << indent
       << "OneBodyIntOp::process: cannot handle generic case\n";
  abort();
}

void
OneBodyIntOp::process_spec_rect(SCMatrixRectBlock* b)
{
  Ref bs1 = iter->one_body_int()->basis1();
  Ref bs2 = iter->one_body_int()->basis2();
  
  // convert basis function indices into shell indices
  int ishstart = bs1->function_to_shell(b->istart);
  int jshstart = bs2->function_to_shell(b->jstart);

  int b1end = b->iend;
  int ishend = (b1end?bs1->function_to_shell(b1end-1) + 1 : 0);

  int b2end = b->jend;
  int jshend = (b2end?bs2->function_to_shell(b2end-1) + 1 : 0);

  int njdata = b->jend - b->jstart;

  iter->set_redundant(0);

  for (iter->start(ishstart,jshstart,ishend,jshend);
       iter->ready(); iter->next()) {
    ShellPairIter& spi = iter->current_pair();

    for (spi.start(); spi.ready(); spi.next()) {
      int ifn = spi.i();
      int jfn = spi.j();
      
      if (ifn < b->istart || ifn >= b->iend ||
          jfn < b->jstart || jfn >= b->jend)
        continue;
      
      int data_index = (ifn - b->istart)*njdata + jfn - b->jstart;
      b->data[data_index] += spi.val();
    }
  }
}

void
OneBodyIntOp::process_spec_ltri(SCMatrixLTriBlock* b)
{
  Ref bs1 = iter->one_body_int()->basis1();

  // convert basis function indices into shell indices
  int fnstart = b->start;
  int fnend = b->end;
  int shstart = bs1->function_to_shell(fnstart);
  int shend = (fnend?bs1->function_to_shell(fnend - 1) + 1 : 0);

  iter->set_redundant(1);

  // loop over all needed shells
  for (iter->start(shstart,shstart,shend,shend); iter->ready(); iter->next()) {
    ShellPairIter& spi = iter->current_pair();

    // compute a set of shell integrals
    for (spi.start(); spi.ready(); spi.next()) {
      int ifn = spi.i();
      int jfn = spi.j();
      
      if (ifn < fnstart || ifn >= fnend)
        continue;
      
      int ioff = ifn-fnstart;
      int joff = jfn-fnstart;
      
      int data_index = i_offset(ioff)+joff;
      
      b->data[data_index] += spi.val();
    }
  }
}

void
OneBodyIntOp::process_spec_rectsub(SCMatrixRectSubBlock* b)
{
  Ref bs1 = iter->one_body_int()->basis1();
  Ref bs2 = iter->one_body_int()->basis2();
  
  // convert basis function indices into shell indices
  int istart = b->istart;
  int jstart = b->jstart;
  int iend = b->iend;
  int jend = b->jend;

  int ishstart = bs1->function_to_shell(istart);
  int jshstart = bs2->function_to_shell(jstart);

  int ishend = (iend ? bs1->function_to_shell(iend-1) + 1 : 0);
  int jshend = (jend ? bs2->function_to_shell(jend-1) + 1 : 0);

  int njdata = b->istride;

  iter->set_redundant(0);

  for (iter->start(ishstart,jshstart,ishend,jshend);
       iter->ready(); iter->next()) {
    ShellPairIter& spi = iter->current_pair();

    for (spi.start(); spi.ready(); spi.next()) {
      int ifn = spi.i();
      int jfn = spi.j();
      
      if (ifn < istart || ifn >= iend || jfn < jstart || jfn >= jend)
        continue;
      
      int data_index = ifn*njdata + jfn;
      b->data[data_index] += spi.val();
    }
  }
}

void
OneBodyIntOp::process_spec_ltrisub(SCMatrixLTriSubBlock* b)
{
  Ref bs1 = iter->one_body_int()->basis1();

  // convert basis function indices into shell indices
  int istart = b->istart;
  int iend = b->iend;

  int jstart = b->jstart;
  int jend = b->jend;

  int ishstart = bs1->function_to_shell(istart);
  int jshstart = bs1->function_to_shell(jstart);

  int ishend = (iend ? bs1->function_to_shell(iend-1) + 1 : 0);
  int jshend = (jend ? bs1->function_to_shell(jend-1) + 1 : 0);

  iter->set_redundant(1);

  // loop over all needed shells
  for (iter->start(ishstart,jshstart,ishend,jshend);
       iter->ready(); iter->next()) {
    ShellPairIter& spi = iter->current_pair();

    // compute a set of shell integrals
    for (spi.start(); spi.ready(); spi.next()) {
      int ifn = spi.i();
      int jfn = spi.j();
      
      if (ifn < istart || ifn >= iend || jfn < jstart || jfn >= jend)
        continue;
      
      int data_index = i_offset(ifn)+jfn;
      b->data[data_index] += spi.val();
    }
  }
}

int
OneBodyIntOp::has_side_effects()
{
  return 1;
}

///////////////////////////////////////////////////////////////////////

OneBody3IntOp::OneBody3IntOp(const Ref& it)
{
  iter = new OneBodyIntIter(it);
}

OneBody3IntOp::OneBody3IntOp(const Ref& it) :
  iter(it)
{
}

OneBody3IntOp::~OneBody3IntOp()
{
}

void
OneBody3IntOp::process(SCMatrixBlockIter&,
                       SCMatrixBlockIter&,
                       SCMatrixBlockIter&)
{
  ExEnv::err0() << indent
       << "OneBody3IntOp::process(SCMatrixBlockIter&): "
       << "cannot handle generic case\n";
  abort();
}

void
OneBody3IntOp::process_spec_rect(SCMatrixRectBlock* a,
                                 SCMatrixRectBlock* b,
                                 SCMatrixRectBlock* c)
{
  Ref bs1 = iter->one_body_int()->basis1();
  Ref bs2 = iter->one_body_int()->basis2();

  // convert basis function indices into shell indices
  int ishstart = bs1->function_to_shell(b->istart);
  int jshstart = bs2->function_to_shell(b->jstart);

  int ishend = bs1->function_to_shell(b->iend);
  int jshend = bs2->function_to_shell(b->jend);

  iter->set_redundant(0);

  for (iter->start(ishstart,jshstart,ishend,jshend);
       iter->ready(); iter->next()) {
    // compute a set of shell integrals
    ShellPairIter& spi = iter->current_pair();

    for (spi.start(); spi.ready(); spi.next()) {
      int ifn = spi.i();
      int jfn = spi.j();
        
      if (ifn < b->istart || ifn >= b->iend ||
          jfn < b->jstart || jfn >= b->jend)
        continue;
      
#if 0
      for (int i=0; iistart || ifn >= b->iend) {
              tmp += njsh * 3;
            }
          else {
              int jfn = jfnsave;
              int data_index = (ifn - b->istart)*njdata + jfn - b->jstart;
              for (int j=0; j= b->jstart && jfn < b->jend) {
                      a->data[data_index] += tmp[0] * scale;
                      b->data[data_index] += tmp[1] * scale;
                      c->data[data_index] += tmp[2] * scale;
                      data_index++;
                    }
                  tmp += 3;
                }
            }
        }
#endif
    }
  }
}

void
OneBody3IntOp::process_spec_ltri(SCMatrixLTriBlock* a,
                                 SCMatrixLTriBlock* b,
                                 SCMatrixLTriBlock* c)
{
#if 0
  Ref bs1 = iter->one_body_int()->basis1();

  // convert basis function indices into shell indices
  int fnstart = b->start;
  int fnend = b->end;
  int shstart = bs1->function_to_shell(fnstart);
  int shend = (fnend?bs1->function_to_shell(fnend - 1) + 1 : 0);

  // loop over all needed shells
  iter->reset(shstart, shend, 0, 0);
  for (iter->start_ltri(); iter->ready_ltri(); iter->next_ltri()) {
      int ish=iter->ishell();
      int jsh=iter->jshell();

      int nish = bs1->operator[](ish).nfunction();
      int njsh = bs1->operator[](jsh).nfunction();

      double scale = iter->scale();
    
      // compute a set of shell integrals
      compute_shell(ish,jsh,buffer_);

      // take the integrals from buffer and put them into the LTri block
      double*tmp = buffer_;
      int ifn = bs1->shell_to_function(ish);
      int jfnsave = bs1->shell_to_function(jsh);
      for (int i=0; i= fnend) {
              tmp += njsh * 3;
            }
          else {
              int jfn = jfnsave;
              int irelfn = ifn - fnstart;
              int data_index = ((irelfn+1)*irelfn>>1) + jfn - fnstart;
              for (int j=0; j= fnstart) {
                      a->data[data_index] += tmp[0] * scale;
                      b->data[data_index] += tmp[1] * scale;
                      c->data[data_index] += tmp[2] * scale;
                      data_index++;
                    }
                  tmp += 3;
                }
            }
        }
    }
#endif
}

int
OneBody3IntOp::has_side_effects()
{
  return 1;
}

int
OneBody3IntOp::has_side_effects_in_arg1()
{
  return 1;
}

int
OneBody3IntOp::has_side_effects_in_arg2()
{
  return 1;
}

///////////////////////////////////////////////////////////////////////

OneBodyDerivInt::OneBodyDerivInt(Integral *integral,
                                 const Ref&b) :
  integral_(integral),
  bs1(b), bs2(b)
{
  // allocate a buffer
  int biggest_shell = b->max_nfunction_in_shell();
  biggest_shell *= biggest_shell * 3;

  if (biggest_shell) {
    buffer_ = new double[biggest_shell];
  } else {
    buffer_ = 0;
  }
}

OneBodyDerivInt::OneBodyDerivInt(Integral *integral,
                                 const Ref&b1,
                                 const Ref&b2) :
  integral_(integral),
  bs1(b1), bs2(b2)
{
  buffer_ = 0;
}

OneBodyDerivInt::~OneBodyDerivInt()
{
}

int
OneBodyDerivInt::nbasis() const
{
  return bs1->nbasis();
}

int
OneBodyDerivInt::nbasis1() const
{
  return bs1->nbasis();
}

int
OneBodyDerivInt::nbasis2() const
{
  return bs2->nbasis();
}

int
OneBodyDerivInt::nshell() const
{
  return bs1->nshell();
}

int
OneBodyDerivInt::nshell1() const
{
  return bs1->nshell();
}

int
OneBodyDerivInt::nshell2() const
{
  return bs2->nshell();
}

Ref
OneBodyDerivInt::basis()
{
  return bs1;
}

Ref
OneBodyDerivInt::basis1()
{
  return bs1;
}

Ref
OneBodyDerivInt::basis2()
{
  return bs2;
}

const double *
OneBodyDerivInt::buffer() const
{
  return buffer_;
}

///////////////////////////////////////////////////////////////////////

OneBodyOneCenterDerivInt::OneBodyOneCenterDerivInt(Integral *integral,
                                 const Ref&b) :
  integral_(integral),
  bs1(b)
{
  // allocate a buffer
  int biggest_shell = b->max_nfunction_in_shell();
  biggest_shell *= biggest_shell * 3;

  if (biggest_shell) {
    buffer_ = new double[biggest_shell];
  } else {
    buffer_ = 0;
  }
}

OneBodyOneCenterDerivInt::~OneBodyOneCenterDerivInt()
{
}

int
OneBodyOneCenterDerivInt::nbasis() const
{
  return bs1->nbasis();
}

int
OneBodyOneCenterDerivInt::nbasis1() const
{
  return bs1->nbasis();
}

int
OneBodyOneCenterDerivInt::nshell() const
{
  return bs1->nshell();
}

int
OneBodyOneCenterDerivInt::nshell1() const
{
  return bs1->nshell();
}

Ref
OneBodyOneCenterDerivInt::basis()
{
  return bs1;
}

Ref
OneBodyOneCenterDerivInt::basis1()
{
  return bs1;
}

const double *
OneBodyOneCenterDerivInt::buffer() const
{
  return buffer_;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/basis/obint.h�������������������������������������������������������0000644�0013352�0000144�00000032211�10307217367�020373� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// obint.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_basis_obint_h
#define _chemistry_qc_basis_obint_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 
#include 
#include 

#include 
#include 

namespace sc {

class Integral;

// //////////////////////////////////////////////////////////////////////////

class EfieldDotVectorData: public RefCount
{
  public:
    EfieldDotVectorData() {};
    ~EfieldDotVectorData();

    double position[3];
    double vector[3];

    void set_position(double*);
    void set_vector(double*);
};


class DipoleData: public RefCount
{
  public:
    double origin[3];

    DipoleData(double *d) {origin[0]=d[0]; origin[1]=d[1]; origin[2]=d[2];}
    DipoleData() {origin[0]=origin[1]=origin[2]=0.0;}
    ~DipoleData();
    void set_origin(double*);
};


class PointChargeData: public RefCount
{
  private:
    int ncharges_;
    const double *charges_;
    const double *const*positions_;
    double *alloced_charges_;
    double **alloced_positions_;

  public:
    // If copy_data is 0, the passed positions and charges will
    // be stored (but not freed).
    PointChargeData(int ncharge,
                    const double *const*positions, const double *charges,
                    int copy_data = 0);
    ~PointChargeData();

    int ncharges() const { return ncharges_; }
    const double *charges() const { return charges_; }
    const double *const*positions() const { return positions_; }
};


/** OneBodyInt is an abstract base class for objects that
    compute integrals between two basis functions. */
class OneBodyInt : public RefCount {
  protected:
    // this is who created me
    Integral *integral_;

    Ref bs1_;
    Ref bs2_;

    double *buffer_;

    OneBodyInt(Integral *integral,
               const Ref&b1,
               const Ref&b2 = 0);

  public:
    virtual ~OneBodyInt();
  
    /// Returns the number of basis functions on center one.
    int nbasis() const;

    /// Returns the number of basis functions on the center one.
    int nbasis1() const;
    /// Returns the number of basis functions on the center two.
    int nbasis2() const;

    /// Return the number of shells on center one.
    int nshell() const;

    /// Return the number of shells on the center one.
    int nshell1() const;
    /// Return the number of shells on the center two.
    int nshell2() const;

    /// Return the basis set on center one.
    Ref basis();

    /// Return the basis set on the center one.
    Ref basis1();
    /// Return the basis set on the center two.
    Ref basis2();

    /// Returns the buffer where the integrals are placed.
    const double * buffer() const;
    
    /** Computes the integrals between basis functions in the
        given shell pair. */
    virtual void compute_shell(int,int) = 0;

    /** This is called for one body integrals that take data to let
        them know that the data they reference has changed. */
    virtual void reinitialize();

    /** Return true if the clone member can be called.  The default
     * implementation returns false. */
    virtual bool cloneable();

    /** Returns a clone of this.  The default implementation throws an
     * exception. */
    virtual Ref clone();

    Integral *integral() const { return integral_; }
};

// //////////////////////////////////////////////////////////////////////////

/** OneBodyOneCenterInt is an abstract base class for objects that
    compute integrals between two basis functions. */
class OneBodyOneCenterInt : public RefCount {
  protected:
    // this is who created me
    Integral *integral_;

    Ref bs1_;

    double *buffer_;

    OneBodyOneCenterInt(Integral *integral,
               const Ref&b1);

  public:
    virtual ~OneBodyOneCenterInt();
  
    /// Returns the number of basis functions on center one.
    int nbasis() const;

    /// Returns the number of basis functions on the center one.
    int nbasis1() const;

    /// Return the number of shells on center one.
    int nshell() const;

    /// Return the number of shells on the center one.
    int nshell1() const;

    /// Return the basis set on center one.
    Ref basis();

    /// Return the basis set on the center one.
    Ref basis1();

    /// Returns the buffer where the integrals are placed.
    const double * buffer() const;
    
    /** Computes the integrals for basis functions on the
        given shell. */
    virtual void compute_shell(int) = 0;

    /** This is called for one body integrals that take data to let
        them know that the data they reference has changed. */
    virtual void reinitialize();

    /** Return true if the clone member can be called.  The default
     * implementation returns false. */
    virtual bool cloneable();

    /** Returns a clone of this.  The default implementation throws an
     * exception. */
    virtual Ref clone();

    Integral *integral() const { return integral_; }
};

// //////////////////////////////////////////////////////////////////////////

class OneBodyOneCenterWrapper : public OneBodyOneCenterInt {
    Ref ob_;
    int jsh_;
  public:
    OneBodyOneCenterWrapper(const Ref& ob,
                            int sh2 = 0);
    void compute_shell(int);
};

// //////////////////////////////////////////////////////////////////////////

class ShellPairIter {
  private:
    const double * buf;
    double scale_;

    int e12;

    int index;
    
    int ioffset;
    int joffset;

    int iend;
    int jend;

    int icur;
    int jcur;
    
  public:
    ShellPairIter();
    ~ShellPairIter();

    void init(const double * buffer, int ishell, int jshell,
              int ioff, int joff, int nfunci, int nfuncj, int redund=0,
              double scale=1.0);

    void start() { icur=jcur=index=0; }
    int ready() const { return (icur < iend); }

    void next() {
      if (jcur < ((e12)?(icur):((jend)-1))) {
        index++;
        jcur++;
        return;
      }

      jcur=0;
      icur++;

      index = icur*jend;
    }

    int current_i() const { return icur; }
    int current_j() const { return jcur; }

    int i() const { return icur+ioffset; }
    int j() const { return jcur+joffset; }

    int nint() const { return iend*jend; }
    
    double val() const { return buf[index]*scale_; }
};

// //////////////////////////////////////////////////////////////////////////

class OneBodyIntIter : public RefCount {
  protected:
    Ref obi; // help me obi wan
    ShellPairIter spi;
    
    int redund;
    
    int istart;
    int jstart;
    
    int iend;
    int jend;

    int icur;
    int jcur;

    int ij;
    
  public:
    OneBodyIntIter();
    OneBodyIntIter(const Ref&);
    virtual ~OneBodyIntIter();
    
    virtual void start(int ist=0, int jst=0, int ien=0, int jen=0);
    virtual void next();

    int ready() const { return (icur < iend); }

    int ishell() const { return icur; }
    int jshell() const { return jcur; }

    int ijshell() const { return ij; }

    int redundant() const { return redund; }
    void set_redundant(int i) { redund=i; }
    
    virtual double scale() const;

    Ref one_body_int() { return obi; }

    ShellPairIter& current_pair();

    virtual bool cloneable();
    virtual Ref clone();
};



// //////////////////////////////////////////////////////////////////////////

class OneBodyIntOp: public SCElementOp {
  protected:
    Ref iter;

  public:
    OneBodyIntOp(const Ref&);
    OneBodyIntOp(const Ref&);
    virtual ~OneBodyIntOp();
  
    void process(SCMatrixBlockIter&);
    void process_spec_rect(SCMatrixRectBlock*);
    void process_spec_ltri(SCMatrixLTriBlock*);
    void process_spec_rectsub(SCMatrixRectSubBlock*);
    void process_spec_ltrisub(SCMatrixLTriSubBlock*);

    bool cloneable();
    Ref clone();

    int has_side_effects();
};

class OneBody3IntOp: public SCElementOp3 {
  private:
    Ref iter;

  public:
    OneBody3IntOp(const Ref&b);
    OneBody3IntOp(const Ref&);
    virtual ~OneBody3IntOp();
  
    void process(SCMatrixBlockIter&,
                 SCMatrixBlockIter&,
                 SCMatrixBlockIter&);
    void process_spec_rect(SCMatrixRectBlock*,
                           SCMatrixRectBlock*,
                           SCMatrixRectBlock*);
    void process_spec_ltri(SCMatrixLTriBlock*,
                           SCMatrixLTriBlock*,
                           SCMatrixLTriBlock*);

    int has_side_effects();
    int has_side_effects_in_arg1();
    int has_side_effects_in_arg2();

};

// //////////////////////////////////////////////////////////////////////////

/** OneBodyDerivInt is an abstract base class for objects that
    compute one body derivative integrals. */
class OneBodyDerivInt : public RefCount {
  protected:
    // this is who created me
    Integral *integral_;

    Ref bs1;
    Ref bs2;

    double *buffer_;

  public:
    OneBodyDerivInt(Integral *, const Ref&b);
    OneBodyDerivInt(Integral *,
                    const Ref&b1,
                    const Ref&b2);
    virtual ~OneBodyDerivInt();
  
    /// Return the number of basis functions on center one.
    int nbasis() const;
    /// Return the number of basis functions on the center one.
    int nbasis1() const;
    /// Return the number of basis functions on the center two.
    int nbasis2() const;

    /// Return the number of shells on center one.
    int nshell() const;
    /// Return the number of shells on center one.
    int nshell1() const;
    /// Return the number of shells on center two.
    int nshell2() const;

    /// Return the basis set on center one.
    Ref basis();
    /// Return the basis set on center one.
    Ref basis1();
    /// Return the basis set on center two.
    Ref basis2();

    /** The computed shell integrals will be put in the buffer returned by
        this member.  */
    const double * buffer() const;
    
    /** Compute the derivative integrals and place the result in the buffer
        returned by buffer(). */
    virtual void compute_shell(int ish, int jsh, DerivCenters&) = 0;
    /** Compute the derivative integrals with respect to the given center
        and place the result in the buffer returned by buffer(). */
    virtual void compute_shell(int ish, int jsh, int center) = 0;
};

// //////////////////////////////////////////////////////////////////////////

/** OneBodyOneCenterDerivInt is an abstract base class for objects that
    compute one body derivative integrals on a single center. */
class OneBodyOneCenterDerivInt : public RefCount {
  protected:
    // this is who created me
    Integral *integral_;

    Ref bs1;

    double *buffer_;

  public:
    OneBodyOneCenterDerivInt(Integral *, const Ref&b);
    virtual ~OneBodyOneCenterDerivInt();
  
    /// Return the number of basis functions on center one.
    int nbasis() const;
    /// Return the number of basis functions on center one.
    int nbasis1() const;

    /// Return the number of shells on center one.
    int nshell() const;
    /// Return the number of shells on center one.
    int nshell1() const;

    /// Return the basis set on center one.
    Ref basis();
    /// Return the basis set on center one.
    Ref basis1();

    /** The computed shell integrals will be put in the buffer returned by
        this member.  */
    const double * buffer() const;
    
    /** Compute the derivative integrals and place the result in the buffer
        returned by buffer(). */
    virtual void compute_shell(int ish, DerivCenters&) = 0;
    /** Compute the derivative integrals with respect to the given center
        and place the result in the buffer returned by buffer(). */
    virtual void compute_shell(int ish, int center) = 0;
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
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// orthog.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 

#include 
#include 

#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

static ClassDesc OverlapOrthog_cd(typeid(OverlapOrthog),"OverlapOrthog",1,
                                  "virtual public SavableState",
                                  0, 0, create);

OverlapOrthog::OverlapOrthog(
  OrthogMethod method,
  const RefSymmSCMatrix &overlap,
  const Ref &result_kit,
  double lindep_tolerance,
  int debug) : nlindep_(0), min_orthog_res_(0.0), max_orthog_res_(0.0)
{
  reinit(method,overlap,result_kit,lindep_tolerance,debug);
}

OverlapOrthog::OverlapOrthog(StateIn& si):
  SavableState(si)
{
  Ref kit;
  kit << si.override()->describedclassvalue("matrixkit");

  if (kit.null()) {
    throw std::runtime_error("OverlapOrthog::OverlapOrthog(StateIn& si): requires that a matrixkit be set up in the override info");
    }

  si.get(debug_);
  dim_ << SavableState::restore_state(si);
  orthog_dim_ << SavableState::restore_state(si);
  si.get(lindep_tol_);
  int i_orthog_method;
  si.get(i_orthog_method);
  orthog_method_ = OrthogMethod(i_orthog_method);

  orthog_trans_ = kit->matrix(orthog_dim_, dim_);
  orthog_trans_.restore(si);
  orthog_trans_inverse_ = kit->matrix(dim_, orthog_dim_);
  orthog_trans_inverse_.restore(si);
  si.get(min_orthog_res_);
  si.get(max_orthog_res_);
  si.get(nlindep_);
}

OverlapOrthog::~OverlapOrthog()
{
}

void
OverlapOrthog::save_data_state(StateOut& so)
{
  so.put(debug_);
  SavableState::save_state(dim_.pointer(), so);
  SavableState::save_state(orthog_dim_.pointer(), so);
  so.put(lindep_tol_);
  so.put(int(orthog_method_));

  orthog_trans_.save(so);
  orthog_trans_inverse_.save(so);
  so.put(min_orthog_res_);
  so.put(max_orthog_res_);
  so.put(nlindep_);
  // The overlap_ member is not saved since should not be needed.
  // The result_kit_ member is not saved since it depends on the
  // runtime environment.  It is given to the StateIn CTOR by
  // an overriding KeyVal.
}

void
OverlapOrthog::reinit(
  OrthogMethod method,
  const RefSymmSCMatrix &overlap,
  const Ref &result_kit,
  double lindep_tolerance,
  int debug)
{
  orthog_method_ = method;
  overlap_ = overlap;
  lindep_tol_ = lindep_tolerance;
  debug_ = debug;
  dim_ = overlap_.dim();
  result_kit_ = result_kit;
}

Ref
OverlapOrthog::copy() const
{
  Ref orthog
    = new OverlapOrthog(orthog_method_,
                        overlap_,
                        result_kit_,
                        lindep_tol_,
                        debug_);

  orthog->orthog_trans_ = orthog_trans_.copy();
  orthog->orthog_trans_inverse_ = orthog_trans_inverse_.copy();
  orthog->orthog_dim_ = orthog_dim_;
  orthog->min_orthog_res_ = min_orthog_res_;
  orthog->max_orthog_res_ = max_orthog_res_;
  orthog->nlindep_ = nlindep_;
  return orthog;
}

// computes intermediates needed to form orthogonalization matrices
// and their inverses.
void
OverlapOrthog::compute_overlap_eig(RefSCMatrix& overlap_eigvec,
                    RefDiagSCMatrix& overlap_isqrt_eigval,
                    RefDiagSCMatrix& overlap_sqrt_eigval)
{
  // first calculate S
  RefSymmSCMatrix M = overlap_;

  // Diagonalize M to get m and U
  RefSCMatrix U(M.dim(), M.dim(), M.kit());
  RefDiagSCMatrix m(M.dim(), M.kit());
  M.diagonalize(m,U);
  M = 0;

  Ref maxabsop = new SCElementMaxAbs;
  m.element_op(maxabsop.pointer());
  double maxabs = maxabsop->result();
  double s_tol = lindep_tol_ * maxabs;

  double minabs = maxabs;
  BlockedDiagSCMatrix *bm = dynamic_cast(m.pointer());
  bool blocked;
  int nblocks;
  if (bm == 0) {
    blocked = false;
    nblocks = 1;
    }
  else {
    blocked = true;
    nblocks = bm->nblocks();
    }
  int i, j;
  double *pm_sqrt = new double[m->dim()->n()];
  double *pm_isqrt = new double[m->dim()->n()];
  int *pm_index = new int[m->dim()->n()];
  int *nfunc = new int[nblocks];
  int nfunctot = 0;
  nlindep_ = 0;
  for (i=0; iblock(i).null()) continue;
      int n;
      if (blocked) n = bm->block(i)->dim()->n();
      else n = m->dim()->n();
      double *pm = new double[n];
      if (blocked) bm->block(i)->convert(pm);
      else m->convert(pm);
      for (j=0; j s_tol) {
              if (pm[j] < minabs) { minabs = pm[j]; }
              pm_sqrt[nfunctot] = sqrt(pm[j]);
              pm_isqrt[nfunctot] = 1.0/pm_sqrt[nfunctot];
              pm_index[nfunctot] = j;
              nfunc[i]++;
              nfunctot++;
            }
          else if (orthog_method_ == Symmetric) {
              pm_sqrt[nfunctot] = 0.0;
              pm_isqrt[nfunctot] = 0.0;
              pm_index[nfunctot] = j;
              nfunc[i]++;
              nfunctot++;
              nlindep_++;
            }
          else {
              nlindep_++;
            }
        }
      delete[] pm;
    }

  if (nlindep_ > 0 && orthog_method_ == Symmetric) {
    ExEnv::out0() << indent
                 << "WARNING: " << nlindep_
                 << " basis function"
                 << (dim_.n()-orthog_dim_.n()>1?"s":"")
                 << " ignored in symmetric orthogonalization."
                 << endl;
  }

  // make sure all nodes end up with exactly the same data
  MessageGrp::get_default_messagegrp()->bcast(nfunctot);
  MessageGrp::get_default_messagegrp()->bcast(nfunc, nblocks);
  MessageGrp::get_default_messagegrp()->bcast(pm_sqrt,nfunctot);
  MessageGrp::get_default_messagegrp()->bcast(pm_isqrt,nfunctot);
  MessageGrp::get_default_messagegrp()->bcast(pm_index,nfunctot);

  if (orthog_method_ == Symmetric) {
    orthog_dim_ = new SCDimension(m->dim()->blocks(),
                                  "ortho basis (symmetric)");
    }
  else {
      orthog_dim_ = new SCDimension(nfunctot, nblocks,
                                nfunc, "ortho basis (canonical)");
      for (i=0; iblocks()->set_subdim(i, new SCDimension(nfunc[i]));
      }
    }

  overlap_eigvec = result_kit_->matrix(dim_, orthog_dim_);
  if (orthog_method_ == Symmetric) {
      overlap_eigvec.assign(U);
    }
  else {
      BlockedSCMatrix *bev
          = dynamic_cast(overlap_eigvec.pointer());
      BlockedSCMatrix *bU
          = dynamic_cast(U.pointer());
      int ifunc = 0;
      for (i=0; inblocks(); i++) {
          if (bev->block(i).null()) continue;
          for (j=0; jblock(i)->get_column(pm_index[ifunc]);
              bev->block(i)->assign_column(col,j);
              col = 0;
              ifunc++;
            }
        }
    }

  overlap_sqrt_eigval = result_kit_->diagmatrix(orthog_dim_);
  overlap_sqrt_eigval->assign(pm_sqrt);
  overlap_isqrt_eigval = result_kit_->diagmatrix(orthog_dim_);
  overlap_isqrt_eigval->assign(pm_isqrt);

  delete[] nfunc;
  delete[] pm_sqrt;
  delete[] pm_isqrt;
  delete[] pm_index;
  
  max_orthog_res_ = maxabs;
  min_orthog_res_ = minabs;

  if (debug_ > 1) {
    overlap_.print("S");
    overlap_eigvec.print("S eigvec");
    overlap_isqrt_eigval.print("s^(-1/2) eigval");
    overlap_sqrt_eigval.print("s^(1/2) eigval");
  }
}

void
OverlapOrthog::compute_symmetric_orthog()
{
  RefSCMatrix overlap_eigvec;
  RefDiagSCMatrix overlap_isqrt_eigval;
  RefDiagSCMatrix overlap_sqrt_eigval;
  compute_overlap_eig(overlap_eigvec,
                      overlap_isqrt_eigval,
                      overlap_sqrt_eigval);

  orthog_trans_ = overlap_eigvec
    * overlap_isqrt_eigval
    * overlap_eigvec.t();
  orthog_trans_inverse_ = overlap_eigvec
    * overlap_sqrt_eigval
    * overlap_eigvec.t();
}

void
OverlapOrthog::compute_canonical_orthog()
{
  RefSCMatrix overlap_eigvec;
  RefDiagSCMatrix overlap_isqrt_eigval;
  RefDiagSCMatrix overlap_sqrt_eigval;
  compute_overlap_eig(overlap_eigvec,
                      overlap_isqrt_eigval,
                      overlap_sqrt_eigval);

  orthog_trans_ = overlap_isqrt_eigval * overlap_eigvec.t();
  orthog_trans_inverse_ = overlap_eigvec * overlap_sqrt_eigval;
}

void
OverlapOrthog::compute_gs_orthog()
{
  // Orthogonalize each subblock of the overlap.
  max_orthog_res_ = 1.0;
  min_orthog_res_ = 1.0;
  nlindep_ = 0;
  BlockedSymmSCMatrix *S
    = dynamic_cast(overlap_.pointer());
  int nblock = S->nblocks();
  Ref kit
    = dynamic_cast(S->kit().pointer());
  Ref subkit = kit->subkit();
  RefSCMatrix *blockorthogs = new RefSCMatrix[nblock];
  int *nblockorthogs = new int[nblock];
  int northog = 0;
  for (int i=0; iblock(i);
    if (Sblock.null()) {
      blockorthogs[i] = 0;
      nblockorthogs[i] = 0;
      continue;
      }
    RefSCDimension dim = Sblock->dim();
    RefSCMatrix blockorthog(dim,dim,subkit);
    blockorthog->unit();
    double res;
    int nblockorthog = blockorthog->schmidt_orthog_tol(Sblock, lindep_tol_,
                                                       &res);
    if (res < min_orthog_res_) min_orthog_res_ = res;
    blockorthogs[i] = blockorthog;
    nblockorthogs[i] = nblockorthog;
    northog += nblockorthog;
    nlindep_ += dim.n() - nblockorthog;
  }

  // Construct the orthog basis SCDimension object.
  Ref blockinfo
    = new SCBlockInfo(northog, nblock, nblockorthogs);
  for (int i=0; iset_subdim(i, new SCDimension(nblockorthogs[i]));
  }
  orthog_dim_ = new SCDimension(blockinfo, "ortho (Gram-Schmidt)");

  // Replace each blockorthog by a matrix with only linear independent columns
  for (int i=0; imatrix(dim_->blocks()->subdim(i),
                                     orthog_dim_->blocks()->subdim(i));
    blockorthogs[i].assign_subblock(old_blockorthog,
                                    0, dim_->blocks()->subdim(i).n()-1,
                                    0, orthog_dim_->blocks()->subdim(i).n()-1);
  }

  // Compute the inverse of each orthogonalization block.
  RefSCMatrix *inverse_blockorthogs = new RefSCMatrix[nblock];
  for (int i=0; imatrix(dim_, orthog_dim_);
  orthog_trans_inverse_ = result_kit_->matrix(orthog_dim_, dim_);
  orthog_trans_.assign(0.0);
  orthog_trans_inverse_.assign(0.0);
  BlockedSCMatrix *X
    = dynamic_cast(orthog_trans_.pointer());
  BlockedSCMatrix *Xi
    = dynamic_cast(orthog_trans_inverse_.pointer());
  for (int i=0; iblock(i).assign_subblock(blockorthogs[i],
                                0, nrow-1, 0, ncol-1,
                                0, 0);
    Xi->block(i).assign_subblock(inverse_blockorthogs[i],
                                 0, ncol-1, 0, nrow-1,
                                 0, 0);
  }
  orthog_trans_ = orthog_trans_.t();
  orthog_trans_inverse_ = orthog_trans_inverse_.t();

  delete[] blockorthogs;
  delete[] inverse_blockorthogs;
  delete[] nblockorthogs;
}

void
OverlapOrthog::compute_orthog_trans()
{
  switch(orthog_method_) {
  case GramSchmidt:
    ExEnv::out0() << indent
                 << "Using Gram-Schmidt orthogonalization."
                 << endl;
    compute_gs_orthog();
    break;
  case Symmetric:
    compute_symmetric_orthog();
    ExEnv::out0() << indent
                 << "Using symmetric orthogonalization."
                 << endl;
    break;
  case Canonical:
    compute_canonical_orthog();
    ExEnv::out0() << indent
                 << "Using canonical orthogonalization."
                 << endl;
    break;
  default:
    ExEnv::outn() << "OverlapOrthog::compute_orthog_trans(): bad orthog method"
                 << endl;
    abort();
  }

  ExEnv::out0() << indent
               << "n(basis):        ";
  for (int i=0; iblocks()->nblock(); i++) {
    ExEnv::out0() << scprintf(" %5d", dim_->blocks()->size(i));
  }
  ExEnv::out0() << endl;

  if (dim_.n() != orthog_dim_.n()) {
    ExEnv::out0() << indent
                 << "n(orthog basis): ";
    for (int i=0; iblocks()->nblock(); i++) {
      ExEnv::out0() << scprintf(" %5d", orthog_dim_->blocks()->size(i));
      }
    ExEnv::out0() << endl;

    ExEnv::out0() << indent
                 << "WARNING: " << dim_.n() - orthog_dim_.n()
                 << " basis function"
                 << (dim_.n()-orthog_dim_.n()>1?"s":"")
                 << " discarded."
                 << endl;
    }
  ExEnv::out0() << indent
               << "Maximum orthogonalization residual = "
               << max_orthog_res_ << endl
               << indent
               << "Minimum orthogonalization residual = "
               << min_orthog_res_ << endl;

  if (debug_ > 0) {
    dim_.print();
    orthog_dim_.print();
    if (debug_ > 1) {
      orthog_trans_.print("basis to orthog basis");
      orthog_trans_inverse_.print("basis to orthog basis inverse");
      (orthog_trans_*overlap_
       *orthog_trans_.t()).print("X*S*X'",ExEnv::out0(),14);
      (orthog_trans_inverse_.t()*overlap_.gi()
       *orthog_trans_inverse_).print("X'^(-1)*S^(-1)*X^(-1)",
                                     ExEnv::out0(),14);
      (orthog_trans_
       *orthog_trans_inverse_).print("X*X^(-1)",ExEnv::out0(),14);
    }
  }
}

// returns the orthogonalization matrix
RefSCMatrix
OverlapOrthog::basis_to_orthog_basis()
{
  if (orthog_trans_.null()) {
    compute_orthog_trans();
  }
  return orthog_trans_;
}

RefSCMatrix
OverlapOrthog::basis_to_orthog_basis_inverse()
{
  if (orthog_trans_inverse_.null()) {
    compute_orthog_trans();
  }
  return orthog_trans_inverse_;
}

RefSCDimension
OverlapOrthog::dim()
{
  return dim_;
}

RefSCDimension
OverlapOrthog::orthog_dim()
{
  if (orthog_dim_.null()) compute_orthog_trans();
  return orthog_dim_;
}

int
OverlapOrthog::nlindep()
{
  if (orthog_dim_.null()) compute_orthog_trans();
  return nlindep_; 
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
�������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/basis/orthog.h������������������������������������������������������0000644�0013352�0000144�00000011054�10216466273�020565� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������
//
// orthog.h -- orthogonalize the basis set
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_basis_orthog_h
#define _chemistry_qc_basis_orthog_h

#include 
#include 

namespace sc {

/// This class computes the orthogonalizing transform for a basis set.
class OverlapOrthog: virtual public SavableState {
  public:
    
    /// An enum for the types of orthogonalization.
    enum OrthogMethod { Symmetric=1, Canonical=2, GramSchmidt=3 };

  private:
    int debug_;

    RefSCDimension dim_;
    RefSCDimension orthog_dim_;

    // The tolerance for linearly independent basis functions.
    // The intepretation depends on the orthogonalization method.
    double lindep_tol_;
    // The number of linearly dependent functions
    int nlindep_;
    // The orthogonalization method
    OrthogMethod orthog_method_;
    // The orthogonalization matrices
    RefSCMatrix orthog_trans_;
    RefSCMatrix orthog_trans_inverse_;
    // The maximum and minimum residuals from the orthogonalization
    // procedure.  The interpretation depends on the method used.
    // For symmetry and canonical, these are the min and max overlap
    // eigenvalues.  These are the residuals for the basis functions
    // that actually end up being used.
    double min_orthog_res_;
    double max_orthog_res_;

    void compute_overlap_eig(RefSCMatrix& overlap_eigvec,
                             RefDiagSCMatrix& overlap_isqrt_eigval,
                             RefDiagSCMatrix& overlap_sqrt_eigval);
    void compute_symmetric_orthog();
    void compute_canonical_orthog();
    void compute_gs_orthog();
    void compute_orthog_trans();

    // WARNING: after a SavableState save/restore, these two members will
    // be null.  There is really no need to store these anyway--should be
    // removed.
    RefSymmSCMatrix overlap_;
    Ref result_kit_; // this kit is used for the result matrices

  public:
    OverlapOrthog(OrthogMethod method,
                  const RefSymmSCMatrix &overlap,
                  const Ref &result_kit,
                  double lindep_tolerance,
                  int debug = 0);

    OverlapOrthog(StateIn&);

    virtual ~OverlapOrthog();

    void save_data_state(StateOut&);

    void reinit(OrthogMethod method,
                const RefSymmSCMatrix &overlap,
                const Ref &result_kit,
                double lindep_tolerance,
                int debug = 0);

    double min_orthog_res() const { return min_orthog_res_; }
    double max_orthog_res() const { return max_orthog_res_; }

    Ref copy() const;

    /// Returns the orthogonalization method
    OrthogMethod orthog_method() const { return orthog_method_; }

    /// Returns the tolerance for linear dependencies.
    double lindep_tol() const { return lindep_tol_; }

    /** Returns a matrix which does the requested transform from a basis to
        an orthogonal basis.  This could be either the symmetric or
        canonical orthogonalization matrix.  The row dimension is the basis
        dimension and the column dimension is orthogonal basis dimension.
        An operator \f$O\f$ in the orthogonal basis is given by \f$X O
        X^T\f$ where \f$X\f$ is the return value of this function. */
    RefSCMatrix basis_to_orthog_basis();

    /** Returns the inverse of the transformation returned by
     * basis_to_orthog_basis.
     */
    RefSCMatrix basis_to_orthog_basis_inverse();

    RefSCDimension dim();
    RefSCDimension orthog_dim();

    /** Returns the number of linearly dependent functions eliminated from
        the orthogonal basis.
      */
    int nlindep();
};

}

#endif
������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/basis/petite.cc�����������������������������������������������������0000644�0013352�0000144�00000033152�10312632610�020701� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// petite.cc --- implementation of the PetiteList class
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 
#include 

#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

////////////////////////////////////////////////////////////////////////////

int **
sc::compute_atom_map(const Ref &basis)
{
  // grab references to the Molecule and BasisSet for convenience
  GaussianBasisSet& gbs = *basis.pointer();
  Molecule& mol = *gbs.molecule().pointer();

  // create the character table for the point group
  CharacterTable ct = mol.point_group()->char_table();

  int natom = gbs.ncenter();
  int ng = ct.order();
  int **atom_map;
  atom_map = new int*[natom];
  for (int i=0; i < natom; i++) atom_map[i] = new int[ng];
  
  double np[3];
  SymmetryOperation so;

  // loop over all centers
  for (int i=0; i < natom; i++) {
    SCVector3 ac(mol.r(i));

    // then for each symop in the pointgroup, transform the coordinates of
    // center "i" and see which atom it maps into
    for (int g=0; g < ng; g++) {
      so = ct.symm_operation(g);

      for (int ii=0; ii < 3; ii++) {
        np[ii] = 0;
        for (int jj=0; jj < 3; jj++)
          np[ii] += so(ii,jj) * ac[jj];
      }

      atom_map[i][g] = mol.atom_at_position(np, 0.05);
      if (atom_map[i][g] < 0) {
        ExEnv::out0() << "ERROR: Symmetry operation " << g << " did not map atom "
             << i+1 << " to another atom:" << endl;
        ExEnv::out0() << indent << "Molecule:" << endl;
        ExEnv::out0() << incindent;
        mol.print();
        ExEnv::out0() << decindent;
        ExEnv::out0() << indent << "attempted to find atom at" << endl;
        ExEnv::out0() << incindent;
        ExEnv::out0() << indent << np[0] << " " << np[1] << " " << np[2] << endl;
        abort();
      }
    }
  }

  return atom_map;
}
  

void
sc::delete_atom_map(int **atom_map, const Ref &basis)
{
  if (atom_map) {
    int natom = basis->ncenter();
    for (int i=0; i < natom; i++)
      delete[] atom_map[i];
    delete[] atom_map;
  }
}

int **
sc::compute_shell_map(int **atom_map, const Ref &basis)
{
  int **shell_map;

  GaussianBasisSet& gbs = *basis.pointer();
  Molecule& mol = *gbs.molecule().pointer();

  // create the character table for the point group
  CharacterTable ct = mol.point_group()->char_table();

  int natom = gbs.ncenter();
  int ng = ct.order();

  int nshell = basis->nshell();
  shell_map = new int*[nshell];
  for (int i=0; i < nshell; i++)
    shell_map[i] = new int[ng];

  for (int i=0; i &basis)
{
  int nshell = basis->nshell();
  if (shell_map) {
    for (int i=0; i < nshell; i++)
      delete[] shell_map[i];
    delete[] shell_map;
  }
}

////////////////////////////////////////////////////////////////////////////

PetiteList::PetiteList(const Ref &gbs,
                       const Ref& ints) :
  gbs_(gbs),
  ints_(ints)
{
  init();
}

PetiteList::~PetiteList()
{
  if (p1_)
    delete[] p1_;

  if (lamij_)
    delete[] lamij_;

  if (nbf_in_ir_)
    delete[] nbf_in_ir_;
  
  if (atom_map_) {
    for (int i=0; i < natom_; i++)
      delete[] atom_map_[i];
    delete[] atom_map_;
  }

  if (shell_map_) {
    for (int i=0; i < nshell_; i++)
      delete[] shell_map_[i];
    delete[] shell_map_;
  }

  natom_=0;
  nshell_=0;
  ng_=0;
  nblocks_=0;
  nirrep_=0;
  p1_=0;
  atom_map_=0;
  shell_map_=0;
  lamij_=0;
  nbf_in_ir_=0;
}

void
PetiteList::init()
{
  int i;

  // grab references to the Molecule and BasisSet for convenience
  GaussianBasisSet& gbs = *gbs_.pointer();
  Molecule& mol = *gbs.molecule().pointer();

  // create the character table for the point group
  CharacterTable ct = mol.point_group()->char_table();
  
  // initialize private members
  c1_=0;
  ng_ = ct.order();
  natom_ = mol.natom();
  nshell_ = gbs.nshell();
  nirrep_ = ct.nirrep();

  // if point group is C1, then zero everything
  if (ng_==1) {
    c1_=1;
    nblocks_=1;

    p1_=0;
    atom_map_=0;
    shell_map_=0;
    lamij_=0;
    nbf_in_ir_=0;
    return;
  }
  
  // allocate storage for arrays
  p1_ = new char[nshell_];
  lamij_ = new char[i_offset(nshell_)];

  atom_map_ = new int*[natom_];
  for (i=0; i < natom_; i++)
    atom_map_[i] = new int[ng_];
  
  shell_map_ = new int*[nshell_];
  for (i=0; i < nshell_; i++)
    shell_map_[i] = new int[ng_];
  
  // set up atom and shell mappings
  double np[3];
  SymmetryOperation so;
  
  // loop over all centers
  for (i=0; i < natom_; i++) {
    SCVector3 ac(mol.r(i));

    // then for each symop in the pointgroup, transform the coordinates of
    // center "i" and see which atom it maps into
    for (int g=0; g < ng_; g++) {
      so = ct.symm_operation(g);

      for (int ii=0; ii < 3; ii++) {
        np[ii] = 0;
        for (int jj=0; jj < 3; jj++)
          np[ii] += so(ii,jj) * ac[jj];
      }

      atom_map_[i][g] = mol.atom_at_position(np, 0.05);
      if (atom_map_[i][g] < 0) {
        ExEnv::out0() << "ERROR: Symmetry operation " << g << " did not map atom "
             << i+1 << " to another atom:" << endl;
        ExEnv::out0() << indent << "Molecule:" << endl;
        ExEnv::out0() << incindent;
        mol.print();
        ExEnv::out0() << decindent;
        ExEnv::out0() << indent << "attempted to find atom at" << endl;
        ExEnv::out0() << incindent;
        ExEnv::out0() << indent << np[0] << " " << np[1] << " " << np[2] << endl;
        abort();
      }
    }

    // hopefully, shells on equivalent centers will be numbered in the same
    // order
    for (int s=0; s < gbs.nshell_on_center(i); s++) {
      int shellnum = gbs.shell_on_center(i,s);
      for (int g=0; g < ng_; g++) {
        shell_map_[shellnum][g] = gbs.shell_on_center(atom_map_[i][g],s);
      }
    }
  }

  memset(p1_,0,nshell_);
  memset(lamij_,0,i_offset(nshell_));
  
  // now we do p1_ and lamij_
  for (i=0; i < nshell_; i++) {
    int g;

    // we want the highest numbered shell in a group of equivalent shells
    for (g=0; g < ng_; g++)
      if (shell_map_[i][g] > i)
        break;
    
    if (g < ng_)
      continue;
    
    // i is in the group P1
    p1_[i] = 1;

    for (int j=0; j <= i; j++) {
      int ij = i_offset(i)+j;
      int nij = 0;

      // test to see if IJ is in the group P2, if it is, then set lambda(ij)
      // equal to the number of equivalent shell pairs.  This number is
      // just the order of the group divided by the number of times ij is
      // mapped into itself
      int gg;
      for (gg=0; gg < ng_; gg++) {
        int gi = shell_map_[i][gg];
        int gj = shell_map_[j][gg];
        int gij = ij_offset(gi,gj);
        if (gij > ij)
          break;
        else if (gij == ij)
          nij++;
      }

      if (gg < ng_)
        continue;

      lamij_[ij] = (char) (ng_/nij);
    }
  }

  // form reducible representation of the basis functions
  double *red_rep = new double[ng_];
  memset(red_rep,0,sizeof(double)*ng_);
  
  for (i=0; i < natom_; i++) {
    for (int g=0; g < ng_; g++) {
      so = ct.symm_operation(g);
      int j= atom_map_[i][g];

      if (i!=j)
        continue;
      
      for (int s=0; s < gbs.nshell_on_center(i); s++) {
        for (int c=0; c < gbs(i,s).ncontraction(); c++) {
          int am=gbs(i,s).am(c);

          if (am==0)
            red_rep[g] += 1.0;
          else {
            ShellRotation r(am,so,ints_,gbs(i,s).is_pure(c));
            red_rep[g] += r.trace();
          }
        }
      }
    }
  }

  // and then use projection operators to figure out how many SO's of each
  // symmetry type there will be
  nblocks_ = 0;
  nbf_in_ir_ = new int[nirrep_];
  for (i=0; i < nirrep_; i++) {
    double t=0;
    for (int g=0; g < ng_; g++)
      t += ct.gamma(i).character(g)*red_rep[g];

    nbf_in_ir_[i] = ((int) (t+0.5))/ng_;
    if (ct.gamma(i).complex()) {
      nblocks_++;
      nbf_in_ir_[i] *= 2;
    } else {
      nblocks_ += ct.gamma(i).degeneracy();
    }
  }

  delete[] red_rep;
}

RefSCDimension
PetiteList::AO_basisdim()
{
  if (c1_)
    return SO_basisdim();
  
  RefSCDimension dim = new SCDimension(gbs_->nbasis(),1);
  dim->blocks()->set_subdim(0, gbs_->basisdim());
  return dim;
}

RefSCDimension
PetiteList::SO_basisdim()
{
  int i, j, ii;
  
  // grab a reference to the basis set
  GaussianBasisSet& gbs = *gbs_.pointer();
  
  // create the character table for the point group
  CharacterTable ct = gbs.molecule()->point_group()->char_table();

  // ncomp is the number of symmetry blocks we have
  int ncomp=nblocks();
  
  // saoelem is the current SO in a block
  int *nao = new int [ncomp];
  memset(nao,0,sizeof(int)*ncomp);

  if (c1_)
    nao[0] = gbs.nbasis();
  else {
    for (i=ii=0; i < nirrep_; i++) {
      int je = ct.gamma(i).complex() ? 1 : ct.gamma(i).degeneracy();
      for (j=0; j < je; j++,ii++)
        nao[ii] = nbf_in_ir_[i];
    }
  }

  RefSCDimension ret = new SCDimension(gbs.nbasis(),ncomp,nao);
  delete[] nao;

  for (i=ii=0; i < nirrep_; i++) {
    int nbas=(c1_) ? gbs.nbasis() : nbf_in_ir_[i];
    int je = ct.gamma(i).complex() ? 1 : ct.gamma(i).degeneracy();
    for (j=0; j < je; j++,ii++) {
      ret->blocks()->set_subdim(ii, new SCDimension(nbas));
    }

  }

  return ret;
}

void
PetiteList::print(ostream& o, int verbose)
{
  int i;

  o << indent << "PetiteList:" << endl << incindent;

  if (c1_) {
    o << indent << "is c1\n" << decindent;
    return;
  }
  
  if (verbose) {
    o
      << indent << "natom_ = " << natom_ << endl
      << indent << "nshell_ = " << nshell_ << endl
      << indent << "ng_ = " << ng_ << endl
      << indent << "nirrep_ = " << nirrep_ << endl << endl
      << indent << "atom_map_ =" << endl << incindent;

    for (i=0; i < natom_; i++) {
      o << indent;
      for (int g=0; g < ng_; g++)
        o << scprintf("%5d ",atom_map_[i][g]);
      o << endl;
    }

    o << endl << decindent
      << indent << "shell_map_ =" << endl << incindent;
    for (i=0; i < nshell_; i++) {
      o << indent;
      for (int g=0; g < ng_; g++)
        o << scprintf("%5d ",shell_map_[i][g]);
      o << endl;
    }

    o << endl << decindent
      << indent << "p1_ =" << endl << incindent;
    for (i=0; i < nshell_; i++)
      o << indent << scprintf("%5d\n",p1_[i]);

    o << decindent
      << indent << "lamij_ =" << endl << incindent;
    for (i=0; i < nshell_; i++) {
      o << indent;
      for (int j=0; j <= i; j++)
        o << scprintf("%5d ",lamij_[i_offset(i)+j]);
      o << endl;
    }
    o << endl << decindent;
  }

  CharacterTable ct = gbs_->molecule()->point_group()->char_table();
  for (i=0; i < nirrep_; i++)
    o << indent 
      << scprintf("%5d functions of %s symmetry\n",
                  nbf_in_ir_[i], ct.gamma(i).symbol());
}

// forms the basis function rotation matrix for the g'th symmetry operation
// in the point group
RefSCMatrix
PetiteList::r(int g)
{
  // grab a reference to the basis set
  GaussianBasisSet& gbs = *gbs_.pointer();
  
  SymmetryOperation so =
    gbs.molecule()->point_group()->char_table().symm_operation(g);

  RefSCMatrix ret = gbs.matrixkit()->matrix(gbs.basisdim(), gbs.basisdim());
  ret.assign(0.0);
  
  // this should be replaced with an element op at some point
  if (c1_) {
    for (int i=0; i < gbs.nbasis(); i++)
      ret.set_element(i,i,1.0);
    return ret;

  } else {
    for (int i=0; i < natom_; i++) {
      int j = atom_map_[i][g];

      for (int s=0; s < gbs.nshell_on_center(i); s++) {
        int func_i = gbs.shell_to_function(gbs.shell_on_center(i,s));
        int func_j = gbs.shell_to_function(gbs.shell_on_center(j,s));
      
        for (int c=0; c < gbs(i,s).ncontraction(); c++) {
          int am=gbs(i,s).am(c);

          if (am==0) {
            ret.set_element(func_j,func_i,1.0);
          } else {
            ShellRotation rr(am,so,ints_,gbs(i,s).is_pure(c));
            for (int ii=0; ii < rr.dim(); ii++)
              for (int jj=0; jj < rr.dim(); jj++)
                ret.set_element(func_j+jj,func_i+ii,rr(ii,jj));
          }

          func_i += gbs(i,s).nfunction(c);
          func_j += gbs(i,s).nfunction(c);
        }
      }
    }
  }
  return ret;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/basis/petite.h������������������������������������������������������0000644�0013352�0000144�00000015721�07731623427�020566� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// petite.h --- definition of the PetiteList class
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_basis_petite_h
#define _chemistry_qc_basis_petite_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 

// //////////////////////////////////////////////////////////////////////////

namespace sc {

inline sc_int_least64_t
ij_offset64(sc_int_least64_t i, sc_int_least64_t j)
{
  return (i>j) ? (((i*(i+1)) >> 1) + j) : (((j*(j+1)) >> 1) + i);
}

inline sc_int_least64_t
i_offset64(sc_int_least64_t i)
{
  return ((i*(i+1)) >> 1);
}

// //////////////////////////////////////////////////////////////////////////
// These are helper functions for PetiteList and GPetite4

int **compute_atom_map(const Ref &);
void delete_atom_map(int **atom_map, const Ref &);

int **compute_shell_map(int **atom_map, const Ref &);
void delete_shell_map(int **shell_map, const Ref &);

// //////////////////////////////////////////////////////////////////////////

struct contribution {
    int bfn;
    double coef;

    contribution();
    contribution(int b, double c);
    ~contribution();
};

struct SO {
    int len;
    int length;
    contribution *cont;

    SO();
    SO(int);
    ~SO();

    SO& operator=(const SO&);
    
    void set_length(int);
    void reset_length(int);
    
    // is this equal to so to within a sign
    int equiv(const SO& so);
};

struct SO_block {
    int len;
    SO *so;

    SO_block();
    SO_block(int);
    ~SO_block();

    void set_length(int);
    void reset_length(int);

    int add(SO& s, int i);
    void print(const char *title);
};

// //////////////////////////////////////////////////////////////////////////
// this should only be used from within a SymmGaussianBasisSet

class PetiteList : public RefCount {
  private:
    int natom_;
    int nshell_;
    int ng_;
    int nirrep_;
    int nblocks_;
    int c1_;

    Ref gbs_;
    Ref ints_;
    
    char *p1_;        // p1[n] is 1 if shell n is in the group P1
    int **atom_map_;  // atom_map[n][g] is the atom that symop g maps atom n
                      // into
    int **shell_map_; // shell_map[n][g] is the shell that symop g maps shell n
                      // into
    char *lamij_;     // see Dupuis & King, IJQC 11,613,(1977)

    int *nbf_in_ir_;

    void init();

  public:
    PetiteList(const Ref&, const Ref&);
    ~PetiteList();

    Ref basis() { return gbs_; }
    Ref integral() { return ints_; }
    Ref clone() { return new PetiteList(gbs_, ints_); }

    int nirrep() const { return nirrep_; }
    int order() const { return ng_; }
    int atom_map(int n, int g) const { return (c1_) ? n : atom_map_[n][g]; }
    int shell_map(int n, int g) const { return (c1_) ? n : shell_map_[n][g]; }
    int lambda(int ij) const { return (c1_) ? 1 : (int) lamij_[ij]; }
    int lambda(int i, int j) const
                          { return (c1_) ? 1 : (int) lamij_[ij_offset(i,j)]; }

    int in_p1(int n) const { return (c1_) ? 1 : (int) p1_[n]; }
    int in_p2(int ij) const { return (c1_) ? 1 : (int) lamij_[ij]; }
    /// Same as previous, except for it takes i and j separately
    int in_p2(int i, int j) const { return (c1_) ? 1 : (int) lamij_[ij_offset(i,j)]; }
    int in_p4(int ij, int kl, int i, int j, int k, int l) const;
    /// Same as previous, except for doesn't assume ij > kl and recomputes them
    int in_p4(int i, int j, int k, int l) const;
    
    int nfunction(int i) const
                            { return (c1_) ? gbs_->nbasis() : nbf_in_ir_[i]; }

    int nblocks() const { return nblocks_; }

    void print(std::ostream& =ExEnv::out0(), int verbose=1);

    // these return blocked dimensions
    RefSCDimension AO_basisdim();
    RefSCDimension SO_basisdim();

    // return the basis function rotation matrix R(g)
    RefSCMatrix r(int g);

    // return information about the transformation from AOs to SOs
    SO_block * aotoso_info();
    RefSCMatrix aotoso();
    RefSCMatrix sotoao();

    // given a skeleton matrix, form the symmetrized matrix in the SO basis
    void symmetrize(const RefSymmSCMatrix& skel, const RefSymmSCMatrix& sym);

    // transform a matrix from AO->SO or SO->AO.
    // this can take either a blocked or non-blocked AO basis matrix.
    RefSymmSCMatrix to_SO_basis(const RefSymmSCMatrix&);

    // this returns a non-blocked AO basis matrix.
    RefSymmSCMatrix to_AO_basis(const RefSymmSCMatrix&);

    // these two are just for eigenvectors
    // returns non-blocked AO basis eigenvectors
    RefSCMatrix evecs_to_AO_basis(const RefSCMatrix&);
    // returns blocked SO basis eigenvectors
    RefSCMatrix evecs_to_SO_basis(const RefSCMatrix&);
};

inline int
PetiteList::in_p4(int ij, int kl, int i, int j, int k, int l) const
{
  if (c1_)
    return 1;
  
  sc_int_least64_t ijkl = i_offset64(ij)+kl;
  int nijkl=1;

  for (int g=1; g < ng_; g++) {
    int gij = ij_offset(shell_map_[i][g],shell_map_[j][g]);
    int gkl = ij_offset(shell_map_[k][g],shell_map_[l][g]);
    sc_int_least64_t gijkl = ij_offset64(gij,gkl);

    if (gijkl > ijkl)
      return 0;
    else if (gijkl == ijkl)
      nijkl++;
  }

  return ng_/nijkl;
}

inline int
PetiteList::in_p4(int i, int j, int k, int l) const
{
  if (c1_)
    return 1;
  
  int ij = ij_offset(i,j);
  int kl = ij_offset(k,l);
  sc_int_least64_t ijkl = ij_offset64(ij,kl);
  int nijkl=1;

  for (int g=1; g < ng_; g++) {
    int gij = ij_offset(shell_map_[i][g],shell_map_[j][g]);
    int gkl = ij_offset(shell_map_[k][g],shell_map_[l][g]);
    sc_int_least64_t gijkl = ij_offset64(gij,gkl);

    if (gijkl > ijkl)
      return 0;
    else if (gijkl == ijkl)
      nijkl++;
  }

  return ng_/nijkl;
}

}



#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
�����������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/basis/shellrot.cc���������������������������������������������������0000644�0013352�0000144�00000015716�07452522321�021261� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// shellrot.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

void
ShellRotation::done() {
  if (r) {
    for (int i=0; i < n_; i++) {
      if (r[i]) delete[] r[i];
    }
    delete[] r;
    r=0;
  }
  n_=0;
}

ShellRotation::ShellRotation(int n) :
  n_(n),
  am_(0),
  r(0)
{
  if (n_) {
    r = new double*[n_];
    for (int i=0; i < n_; i++)
      r[i] = new double[n_];
  }
}

ShellRotation::ShellRotation(const ShellRotation& rot) :
  n_(0),
  am_(0),
  r(0)
{
  *this = rot;
}

ShellRotation::ShellRotation(int a, SymmetryOperation& so,
                             const Ref& ints,
                             int pure) :
  n_(0),
  am_(0),
  r(0)
{
  if (a > 1 && pure)
    init_pure(a,so,ints);
  else
    init(a,so,ints);
}

ShellRotation::~ShellRotation()
{
  done();
}

ShellRotation&
ShellRotation::operator=(const ShellRotation& rot)
{
  done();

  n_ = rot.n_;
  am_ = rot.am_;

  if (n_ && rot.r) {
    r = new double*[n_];
    for (int i=0; i < n_; i++) {
      r[i] = new double[n_];
      memcpy(r[i],rot.r[i],sizeof(double)*n_);
    }
  }

  return *this;
}

// Compute the transformation matrices for general cartesian shells
// using the P (xyz) transformation matrix.  This is done as a
// matrix outer product, keeping only the unique terms.
// Written by clj...blame him
void
ShellRotation::init(int a, SymmetryOperation& so, const Ref& ints)
{
  done();

  am_=a;

  if (a == 0) {
    n_ = 1;
    r = new double*[1];
    r[0] = new double[1];
    r[0][0] = 1.0;
    return;
  }
  
  CartesianIter *ip = ints->new_cartesian_iter(am_);
  RedundantCartesianIter *jp = ints->new_redundant_cartesian_iter(am_);
  
  CartesianIter& I = *ip;
  RedundantCartesianIter& J = *jp;
  int lI[3];
  int k, iI;
  
  n_ = I.n();
  r = new double*[n_];

  for (I.start(); I; I.next()) {
    r[I.bfn()] = new double[n_];
    memset(r[I.bfn()],0,sizeof(double)*n_);

    for (J.start(); J; J.next()) {
      double tmp = 1.0;

      for (k=0; k < 3; k++) {
        lI[k] = I.l(k);
      }
      
      for (k=0; k < am_; k++) {
        for (iI=0; lI[iI]==0; iI++);
        lI[iI]--;
        double contrib = so(J.axis(k),iI);
        tmp *= contrib;
      }

      r[I.bfn()][J.bfn()] += tmp;
    }
  }

  delete ip;
  delete jp;
}

// Compute the transformation matrices for general pure am
// by summing contributions from the cartesian components
// using the P (xyz) transformation matrix.  This is done as a
// matrix outer product, keeping only the unique terms.
void
ShellRotation::init_pure(int a, SymmetryOperation&so, const Ref& ints)
{
  if (a < 2) {
    init(a,so,ints);
    return;
  }

  done();

  am_=a;
  
  SphericalTransformIter *ip = ints->new_spherical_transform_iter(am_);
  SphericalTransformIter *jp = ints->new_spherical_transform_iter(am_, 1);
  RedundantCartesianSubIter *kp = ints->new_redundant_cartesian_sub_iter(am_);
  
  SphericalTransformIter& I = *ip;
  SphericalTransformIter& J = *jp;
  RedundantCartesianSubIter& K = *kp;
  int lI[3];
  int m, iI;
  
  n_ = I.n();

  r = new double*[n_];
  for (m=0; m
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_basis_shellrot_h
#define _chemistry_qc_basis_shellrot_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

namespace sc {

class Integral;
/** Compute the transformation matrices that maps a set of Cartesian
    functions to another set of Cartesian functions in a rotated
    coordinate system. */
class ShellRotation {
  private:
    int n_;
    int am_;
    double **r;
    
    void done();

  public:
    /** Initialize the ShellRotation for Cartesian functions, given the
        angular momentum, a symmetry operation, and an Integral object. */
    void init(int a, SymmetryOperation&, const Ref&);
    /** Initialize the ShellRotation for solid harmonic functions, given
        the angular momentum, a symmetry operation, and an Integral
        object. */
    void init_pure(int a, SymmetryOperation&, const Ref&);
    
    /// Initialize this ShellRotation to hold a n by n transformation.
    ShellRotation(int n);
    /// Initialize this from another ShellRotation.
    ShellRotation(const ShellRotation&);
    /// Initialize using init(...) or, if pure is nonzero, init_pure(...).
    ShellRotation(int a, SymmetryOperation&, const Ref&, int pure =0);
    virtual ~ShellRotation();

    /// Assign this to another shell rotation.
    ShellRotation& operator=(const ShellRotation&);
    
    /// Return the angular momentum.
    int am() const { return am_; }
    /// Return the number of functions in a shell.
    int dim() const { return n_; }
    
    /// Return an element of the transform matrix.
    double& operator()(int i, int j) { return r[i][j]; }
    /// Return a row of the transform matrix.
    double* operator[](int i) { return r[i]; }
    
    /// Returns the result of rot*this.
    ShellRotation operate(const ShellRotation&rot) const;
    /// Returns the result of rot*this*transpose(rot).
    ShellRotation transform(const ShellRotation&rot) const;
    
    /// Return the trace of the transformation.
    double trace() const;
    
    /// Print the object to ExEnv::out0().
    void print() const;
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/basis/sobasis.cc����������������������������������������������������0000644�0013352�0000144�00000022172�07452522321�021062� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// sobasis.cc --- implementation of the Integral class
//
// Copyright (C) 1998 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

SOBasis::SOBasis(const Ref &basis, const Ref&integral)
{
  int i,j,k;

  basis_ = basis;

  Ref mol = basis_->molecule();

  CharacterTable ct = mol->point_group()->char_table();
  nirrep_ = ct.nirrep();

  // count the number of so shells
  nshell_ = 0;
  for (i=0; inunique(); i++) {
    nshell_ += basis_->nshell_on_center(mol->unique(i));
    }

  // map each ao shell to an so shell
  int *aoshell_to_soshell = new int[basis_->nshell()];
  int soshell = 0;
  for (i=0; inunique(); i++) {
    for (j=0; jnshell_on_center(mol->unique(i)); j++) {
      for (k=0; knequivalent(i); k++) {
        int aoshell = basis_->shell_on_center(mol->equivalent(i,k),j);
        aoshell_to_soshell[aoshell] = soshell;
        }
      soshell++;
      }
    }

  ncomp_ = new int[nirrep_];
  for (i=0; i petite = new PetiteList(basis_, integral);

  int nblocks = petite->nblocks();
  SO_block *soblocks = petite->aotoso_info();

  trans_ = new SOTransform[nshell_];
  for (i=0; ifunction_to_shell(bfn0);
      int soshell0 = aoshell_to_soshell[aoshell0];
      int atom0 = basis_->shell_to_center(aoshell0);
      int nequiv0 = mol->nequivalent(mol->atom_to_unique(atom0));
      trans_[soshell0].set_naoshell(nequiv0);
      }
    }

  int nfuncall = 0;
  for (i=0; ifunction_to_shell(bfn0);
      int soshell0 = aoshell_to_soshell[aoshell0];
      int sofunc = nfunc_[soshell0][irrep];

      int naofunc = basis_->shell(aoshell0).nfunction();
      if (naofunc_[soshell0] && (naofunc_[soshell0] != naofunc)) {
        ExEnv::errn() << "ERROR: SOBasis: mismatch in naofunc" << endl;
        abort();
        }
      naofunc_[soshell0] = naofunc;

      nfunc_[soshell0][irrep]++;
      nfuncall++;

      for (k=0; kfunction_to_shell(bfn);
        int aoshellfunc = bfn - basis_->shell_to_function(aoshell);
        int soshell = aoshell_to_soshell[aoshell];

        if (soshell != soshell0) {
          ExEnv::outn() << "ERROR: SOBasis: shell changed" << endl;
          abort();
          }

        trans_[soshell].add_transform(aoshell,irrep, coef,aoshellfunc,sofunc);
        }
      }
    }

  if (nfuncall != basis_->nbasis()) {
    ExEnv::out0() << "ERROR: SOBasis: miscounted number of functions"
         << endl;
    print();
    abort();
    }

  delete[] soblocks;
  delete[] aoshell_to_soshell;

  for (i=0; inbasis()];
  func_within_irrep_ = new int[basis_->nbasis()];
  nfunc_in_irrep_ = new int[nirrep_];

  for (i=0; i maxn) maxn = n;
    }
  return maxn;
}

int
SOBasis::nfunction(int ishell) const
{
  int n=0;
  for (int i=0; i0) ExEnv::out0() << endl;
    for (j=0; j=naoshell_allocated) {
    ExEnv::outn() << "ERROR: SOTransform: add_transform allocation too small"
         << endl;
    abort();
    }
  aoshell[i].add_func(irrep,coef,aofunc,sofunc);
  aoshell[i].aoshell = aoshellnum;
  if (i==naoshell) naoshell++;
}

/////////////////////////////////////////////////////////////////////////////

SOTransformShell::SOTransformShell()
{
  nfunc = 0;
  func = 0;
}

SOTransformShell::~SOTransformShell()
{
  delete[] func;
}

void
SOTransformShell::add_func(int irrep, double coef, int aofunc, int sofunc)
{
  SOTransformFunction *newfunc = new SOTransformFunction[nfunc+1];
  for (int i=0; i
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_basis_sobasis_h
#define _chemistry_qc_basis_sobasis_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

namespace sc {

/** SOTransformShell describes how an AO function contributes to an SO
    function in a particular SO shell. */
class SOTransformFunction {
  public:
    /// The coefficient of the AO.
    double coef;
    /// The AO function number.
    int aofunc;
    /// The SO function number.
    int sofunc;
    /// The SO function's irrep.
    int irrep;
};

/** SOTransformShell maintains a list of AO functions contribute to an SO
    function in a particular SO shell.  The information is stored in
    objects of type SOTransformFunction. */
class SOTransformShell {
  public:
    /// The number of the AO shell from which these functions come.
    int aoshell;
    /// The number of AO/SO function pairs contributing.
    int nfunc;
    /// The array of SOTransformFunction objects describing the transform.
    SOTransformFunction *func;
    SOTransformShell();
    ~SOTransformShell();
    /// Add another function to the transform.
    void add_func(int irrep, double coef, int aofunc, int sofunc);
};

/** SOTransform maintains a list of AO shells that are be used
    to compute the SO.  The information is stored in objects of
    type SOTransformShell. */
class SOTransform {
  public:
    int naoshell_allocated;
    /// The number of AO shells that make up this SO shell.
    int naoshell;
    /// The SOTransformShell object for each AO.
    SOTransformShell *aoshell;
    SOTransform();
    ~SOTransform();
    void set_naoshell(int n);
    /// Adds another term to the transform.
    void add_transform(int aoshell, int irrep,
                       double coef, int aofunc, int sofunc);
};

/** A SOBasis object describes the transformation from an atomic orbital
    basis to a symmetry orbital basis.  */
class SOBasis : public RefCount {
  protected:
    Ref basis_;
    int nshell_;
    int nirrep_;
    int *ncomp_;
    int **nfunc_;
    int *naofunc_;
    int **funcoff_;

    int *nfunc_in_irrep_;
    int *func_;
    int *irrep_;
    int *func_within_irrep_;

    SOTransform *trans_;

  public:
    /// Create an SOBasis object given a GaussianBasisSet and Integral objects.
    SOBasis(const Ref &, const Ref&);
    ~SOBasis();

    /// Return the number of shells.
    int nshell() const { return nshell_; }
    /// Return the number of irreps.
    int nirrep() const { return nirrep_; }
    int ncomponent(int iirrep) const { return ncomp_[iirrep]; }
    /// Return the number of functions in the given irrep.
    int nfunction_in_irrep(int irrep) const { return nfunc_in_irrep_[irrep]; }
    /// Return the offset for the first function of the given irrep.
    int function_offset_for_irrep(int irrep) const;
    /// Return the number of functions in the given shell.
    int nfunction(int ishell) const;
    /** Return the number of functions in the AO shell that make up
        the given SO shell. */
    int naofunction(int ishell) const { return naofunc_[ishell]; }
    /// Returns the number of functions in the shell in a given irrep.
    int nfunction(int ishell, int iirrep) const;
    /** Returns the maximum number of functions in a shell (summed over all
        irreps) */
    int max_nfunction_in_shell() const;
    /** Normally, SO shell numbering starts at zero within each irrep.
        This returns an offset to make SO shell numbers unique within the
        shell. */
    int function_offset_within_shell(int ishell, int iirrep) const;

    /** Convert the SO shell number to the overall number of the first
        function within that shell. */
    int function(int ishell);

    /// Convert SO shell and function number within shell to irrep.
    int irrep(int ishell, int ifunc) const;
    /// Convert SO shell and function number to number within irrep.
    int function_within_irrep(int ishell, int ifunc) const;

    /// Return the SOTransform object for the given shell.
    const SOTransform &trans(int i) const { return trans_[i]; }

    void print(std::ostream &o=ExEnv::out0()) const;
};


inline int
SOBasis::function(int ishell)
{
  return func_[ishell];
}

inline int
SOBasis::irrep(int ishell, int ifunc) const
{
  return irrep_[func_[ishell]+ifunc];
}

inline int
SOBasis::function_offset_for_irrep(int irrep) const
{
  int r = 0;
  for (int i=0; i
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 

using namespace std;
using namespace sc;

#define DEBUG 0

/////////////////////////////////////////////////////////////////////////////
// OneBodySOInt

OneBodySOInt::OneBodySOInt(const Ref &ob)
{
  ob_ = ob;

  b1_ = new SOBasis(ob->basis1(), ob->integral());

  if (ob->basis2() == ob->basis1()) b2_ = b1_;
  else b2_ = new SOBasis(ob->basis2(), ob->integral());

  only_totally_symmetric_ = 0;

  buffer_ = new double[b1_->max_nfunction_in_shell()
                      *b2_->max_nfunction_in_shell()];
}

OneBodySOInt::~OneBodySOInt()
{
  delete[] buffer_;
}

Ref
OneBodySOInt::basis() const
{
  return b1_;
}

Ref
OneBodySOInt::basis1() const
{
  return b1_;
}

Ref
OneBodySOInt::basis2() const
{
  return b2_;
}

void
OneBodySOInt::compute_shell(int ish, int jsh)
{
  const double *aobuf = ob_->buffer();

  const SOTransform &t1 = b1_->trans(ish);
  const SOTransform &t2 = b2_->trans(jsh);

  int nso1 = b1_->nfunction(ish);
  int nso2 = b2_->nfunction(jsh);

  memset(buffer_, 0, nso1*nso2*sizeof(double));

  int nao2 = b2_->naofunction(jsh);

  // loop through the AO shells that make up this SO shell
  for (int i=0; icompute_shell(s1.aoshell, s2.aoshell);
      for (int itr=0; itrfunction_offset_within_shell(ish, ifunc.irrep)
          + ifunc.sofunc;
        int iaooff = iaofunc;
        int isooff = isofunc;
        for (int jtr=0; jtrfunction_offset_within_shell(jsh, jfunc.irrep)
            + jfunc.sofunc;
          int jaooff = iaooff*nao2 + jaofunc;
          int jsooff = isooff*nso2 + jsofunc;
          buffer_[jsooff] += jcoef * aobuf[jaooff];
#if DEBUG
          if (fabs(aobuf[jaooff]*jcoef) > 1.0e-10) {
            ExEnv::outn() <<"("< %8.5f",
                            aobuf[jaooff], buffer_[jsooff])
                 << endl;
          }
#endif
        }
      }
    }
  }
}

void
OneBodySOInt::reinitialize()
{
  ob_->reinitialize();
}

/////////////////////////////////////////////////////////////////////////////
// TwoBodySOInt

TwoBodySOInt::TwoBodySOInt(const Ref &tb)
{
  tb_ = tb;

  b1_ = new SOBasis(tb->basis1(), tb->integral());

  if (tb->basis2() == tb->basis1()) b2_ = b1_;
  else b2_ = new SOBasis(tb->basis2(), tb->integral());

  if (tb->basis3() == tb->basis1()) b3_ = b1_;
  else if (tb->basis3() == tb->basis2()) b3_ = b2_;
  else b3_ = new SOBasis(tb->basis3(), tb->integral());

  if (tb->basis4() == tb->basis1()) b4_ = b1_;
  else if (tb->basis4() == tb->basis2()) b4_ = b2_;
  else if (tb->basis4() == tb->basis3()) b4_ = b3_;
  else b4_ = new SOBasis(tb->basis4(), tb->integral());

  redundant_ = 1;
  only_totally_symmetric_ = 0;

  buffer_ = new double[b1_->max_nfunction_in_shell()
                      *b2_->max_nfunction_in_shell()
                      *b3_->max_nfunction_in_shell()
                      *b4_->max_nfunction_in_shell()];
}

TwoBodySOInt::~TwoBodySOInt()
{
  delete[] buffer_;
}

Ref
TwoBodySOInt::basis() const
{
  return b1_;
}

Ref
TwoBodySOInt::basis1() const
{
  return b1_;
}

Ref
TwoBodySOInt::basis2() const
{
  return b2_;
}

Ref
TwoBodySOInt::basis3() const
{
  return b3_;
}

Ref
TwoBodySOInt::basis4() const
{
  return b4_;
}

void
TwoBodySOInt::compute_shell(int ish, int jsh, int ksh, int lsh)
{
  tb_->set_redundant(1);
  const double *aobuf = tb_->buffer();

  const SOTransform &t1 = b1_->trans(ish);
  const SOTransform &t2 = b2_->trans(jsh);
  const SOTransform &t3 = b3_->trans(ksh);
  const SOTransform &t4 = b4_->trans(lsh);

  int nso1 = b1_->nfunction(ish);
  int nso2 = b2_->nfunction(jsh);
  int nso3 = b3_->nfunction(ksh);
  int nso4 = b4_->nfunction(lsh);

  memset(buffer_, 0, nso1*nso2*nso3*nso4*sizeof(double));

  int nao2 = b2_->naofunction(jsh);
  int nao3 = b3_->naofunction(ksh);
  int nao4 = b4_->naofunction(lsh);

  // loop through the ao shells that make up this so shell
  for (int i=0; icompute_shell(s1.aoshell, s2.aoshell, s3.aoshell, s4.aoshell);
          for (int itr=0; itrfunction_offset_within_shell(ish,
                                                            ifunc.irrep)
                          + ifunc.sofunc;
            int iaooff = iaofunc;
            int isooff = isofunc;
            for (int jtr=0; jtrfunction_offset_within_shell(jsh,
                                                              jfunc.irrep)
                            + jfunc.sofunc;
              int jaooff = iaooff*nao2 + jaofunc;
              int jsooff = isooff*nso2 + jsofunc;
              for (int ktr=0; ktrfunction_offset_within_shell(ksh,
                                                                kfunc.irrep)
                              + kfunc.sofunc;
                int kaooff = jaooff*nao3 + kaofunc;
                int ksooff = jsooff*nso3 + ksofunc;
                for (int ltr=0; ltrfunction_offset_within_shell(lsh,
                                                                  lfunc.irrep)
                                + lfunc.sofunc;
                  int laooff = kaooff*nao4 + laofunc;
                  int lsooff = ksooff*nso4 + lsofunc;
                  buffer_[lsooff] += lcoef * aobuf[laooff];
#if DEBUG
                  if (fabs(aobuf[laooff]*lcoef) > 1.0e-10) {
                      ExEnv::outn() <<"("< %8.5f",
                                      aobuf[laooff], buffer_[lsooff])
                           << endl;
                    }
#endif
                  }
                }
              }
            }
          }
        }
      }
    }
}


/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
�����������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/basis/sointegral.h��������������������������������������������������0000644�0013352�0000144�00000006273�07452522321�021434� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// sointegral.h --- definition of the Integral class
//
// Copyright (C) 1998 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_basis_sointegral_h
#define _chemistry_qc_basis_sointegral_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 
#include 

namespace sc {

class OneBodySOInt : public RefCount {
  protected:
    Ref ob_;

    Ref b1_;
    Ref b2_;

    double *buffer_;

    int only_totally_symmetric_;
  public:
    OneBodySOInt(const Ref &);
    virtual ~OneBodySOInt();

    Ref basis() const;
    Ref basis1() const;
    Ref basis2() const;

    const double * buffer() const { return buffer_; }
    
    virtual void compute_shell(int,int);

    // an index of -1 for a shell indicates any shell
    //virtual int log2_shell_bound(int= -1,int= -1) = 0;

    virtual void reinitialize();

    int only_totally_symmetric() const { return only_totally_symmetric_; }
    void set_only_totally_symmetric(int i) { only_totally_symmetric_ = i; }
};



class TwoBodySOInt : public RefCount {
  protected:
    Ref tb_;

    Ref b1_;
    Ref b2_;
    Ref b3_;
    Ref b4_;

    double *buffer_;

    int redundant_;
    int only_totally_symmetric_;
  public:
    TwoBodySOInt(const Ref &);
    virtual ~TwoBodySOInt();

    Ref basis() const;
    Ref basis1() const;
    Ref basis2() const;
    Ref basis3() const;
    Ref basis4() const;

    const double * buffer() const { return buffer_; }
    
    virtual void compute_shell(int,int,int,int);

    // an index of -1 for a shell indicates any shell
    //virtual int log2_shell_bound(int= -1,int= -1,int= -1,int= -1) = 0;

    // if redundant is true, then keep redundant integrals in buffer_.  The
    // default is true.
    int redundant() const { return redundant_; }
    // cannot do nonredundant at the moment
    //void set_redundant(int i) { redundant_ = i; }

    int only_totally_symmetric() const { return only_totally_symmetric_; }
    void set_only_totally_symmetric(int i) { only_totally_symmetric_ = i; }
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/basis/symmint.cc����������������������������������������������������0000644�0013352�0000144�00000006222�07731623427�021126� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// symmint.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

using namespace sc;

////////////////////////////////////////////////////////////////////////////
// SymmOneBodyIntIter

SymmOneBodyIntIter::SymmOneBodyIntIter(const Ref& ints,
                                       const Ref& p) :
  OneBodyIntIter(ints), pl(p)
{
}

SymmOneBodyIntIter::~SymmOneBodyIntIter()
{
}

void
SymmOneBodyIntIter::next()
{
  OneBodyIntIter::next();
  while (OneBodyIntIter::ready() && !pl->lambda(icur,jcur))
    OneBodyIntIter::next();
}

void
SymmOneBodyIntIter::start(int ist, int jst, int ien, int jen)
{
  OneBodyIntIter::start(ist,jst,ien,jen);
  while (OneBodyIntIter::ready() && !pl->lambda(icur,jcur))
    OneBodyIntIter::next();
}

double
SymmOneBodyIntIter::scale() const
{
  return (double) pl->lambda(icur,jcur) / (double) pl->order();
}

bool
SymmOneBodyIntIter::cloneable()
{
  return obi->cloneable();
}

Ref
SymmOneBodyIntIter::clone()
{
  return new SymmOneBodyIntIter(obi->clone(), pl->clone());
}

////////////////////////////////////////////////////////////////////////////
// SymmTwoBodyIntIter

SymmTwoBodyIntIter::SymmTwoBodyIntIter(const Ref& ints,
                                       const Ref& p) :
  TwoBodyIntIter(ints), pl(p)
{
}

SymmTwoBodyIntIter::~SymmTwoBodyIntIter()
{
}

// very inefficient...fix later
void
SymmTwoBodyIntIter::next()
{
  TwoBodyIntIter::next();
  while (TwoBodyIntIter::ready() &&
         !pl->in_p4(i_offset(icur)+jcur, i_offset(kcur)+lcur,
                    icur,jcur,kcur,lcur))
    TwoBodyIntIter::next();
}

// very inefficient...fix later
void
SymmTwoBodyIntIter::start()
{
  TwoBodyIntIter::start();
  while (TwoBodyIntIter::ready() &&
         !pl->in_p4(i_offset(icur)+jcur, i_offset(kcur)+lcur,
                    icur,jcur,kcur,lcur))
    TwoBodyIntIter::next();
}

// very inefficient...fix later
double
SymmTwoBodyIntIter::scale() const
{
  return (double)
    pl->in_p4(i_offset(icur)+jcur, i_offset(kcur)+lcur,icur,jcur,kcur,lcur);
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/basis/symmint.h�����������������������������������������������������0000644�0013352�0000144�00000004012�07731623427�020763� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// symmint.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_integral_symmint_h
#define _chemistry_qc_integral_symmint_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 
#include 
#include 

namespace sc {

// //////////////////////////////////////////////////////////////////////////

class SymmOneBodyIntIter : public OneBodyIntIter {
  protected:
    Ref pl;
    
  public:
    SymmOneBodyIntIter(const Ref&, const Ref&);
    ~SymmOneBodyIntIter();

    void start(int ist=0, int jst=0, int ien=0, int jen=0);
    void next();

    double scale() const;

    bool cloneable();
    Ref clone();
};

class SymmTwoBodyIntIter : public TwoBodyIntIter {
  protected:
    Ref pl;

  public:
    SymmTwoBodyIntIter(const Ref&, const Ref&);
    ~SymmTwoBodyIntIter();

    void start();
    void next();

    double scale() const;
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/basis/tbint.cc������������������������������������������������������0000644�0013352�0000144�00000032425�10216466273�020546� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// tbint.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 
#include 
#include 

using namespace sc;

///////////////////////////////////////////////////////////////////////

TwoBodyInt::TwoBodyInt(Integral *integral,
                       const Ref&b1,
                       const Ref&b2,
                       const Ref&b3,
                       const Ref&b4) :
  integral_(integral),
  bs1_(b1), bs2_(b2), bs3_(b3), bs4_(b4), redundant_(1)
{
  integral_->reference();
  buffer_ = 0;
}

TwoBodyInt::~TwoBodyInt()
{
  integral_->dereference();
  if (integral_->nreference() == 0) delete integral_;
}

int
TwoBodyInt::nbasis() const
{
  return bs1_->nbasis();
}

int
TwoBodyInt::nbasis1() const
{
  return bs1_->nbasis();
}

int
TwoBodyInt::nbasis2() const
{
  return bs2_->nbasis();
}

int
TwoBodyInt::nbasis3() const
{
  return bs3_->nbasis();
}

int
TwoBodyInt::nbasis4() const
{
  return bs4_->nbasis();
}

int
TwoBodyInt::nshell() const
{
  return bs1_->nshell();
}

int
TwoBodyInt::nshell1() const
{
  return bs1_->nshell();
}

int
TwoBodyInt::nshell2() const
{
  return bs2_->nshell();
}

int
TwoBodyInt::nshell3() const
{
  return bs3_->nshell();
}

int
TwoBodyInt::nshell4() const
{
  return bs4_->nshell();
}

Ref
TwoBodyInt::basis()
{
  return bs1_;
}

Ref
TwoBodyInt::basis1()
{
  return bs1_;
}

Ref
TwoBodyInt::basis2()
{
  return bs2_;
}

Ref
TwoBodyInt::basis3()
{
  return bs3_;
}

Ref
TwoBodyInt::basis4()
{
  return bs4_;
}

const double *
TwoBodyInt::buffer(tbint_type i) const
{
  if (i==eri) return buffer_;
  return 0;
}

void
TwoBodyInt::set_integral_storage(size_t storage)
{
}

///////////////////////////////////////////////////////////////////////

TwoBodyThreeCenterInt::TwoBodyThreeCenterInt(Integral *integral,
                       const Ref&b1,
                       const Ref&b2,
                       const Ref&b3) :
  integral_(integral),
  bs1_(b1), bs2_(b2), bs3_(b3), redundant_(1)
{
  integral_->reference();
  buffer_ = 0;
}

TwoBodyThreeCenterInt::~TwoBodyThreeCenterInt()
{
  integral_->dereference();
  if (integral_->nreference() == 0) delete integral_;
}

int
TwoBodyThreeCenterInt::nbasis() const
{
  return bs1_->nbasis();
}

int
TwoBodyThreeCenterInt::nbasis1() const
{
  return bs1_->nbasis();
}

int
TwoBodyThreeCenterInt::nbasis2() const
{
  return bs2_->nbasis();
}

int
TwoBodyThreeCenterInt::nbasis3() const
{
  return bs3_->nbasis();
}

int
TwoBodyThreeCenterInt::nshell() const
{
  return bs1_->nshell();
}

int
TwoBodyThreeCenterInt::nshell1() const
{
  return bs1_->nshell();
}

int
TwoBodyThreeCenterInt::nshell2() const
{
  return bs2_->nshell();
}

int
TwoBodyThreeCenterInt::nshell3() const
{
  return bs3_->nshell();
}

Ref
TwoBodyThreeCenterInt::basis()
{
  return bs1_;
}

Ref
TwoBodyThreeCenterInt::basis1()
{
  return bs1_;
}

Ref
TwoBodyThreeCenterInt::basis2()
{
  return bs2_;
}

Ref
TwoBodyThreeCenterInt::basis3()
{
  return bs3_;
}

const double *
TwoBodyThreeCenterInt::buffer(tbint_type i) const
{
  if (i==eri) return buffer_;
  return 0;
}

void
TwoBodyThreeCenterInt::set_integral_storage(size_t storage)
{
}

///////////////////////////////////////////////////////////////////////

TwoBodyTwoCenterInt::TwoBodyTwoCenterInt(Integral *integral,
                       const Ref&b1,
                       const Ref&b2) :
  integral_(integral),
  bs1_(b1), bs2_(b2), redundant_(1)
{
  integral_->reference();
  buffer_ = 0;
}

TwoBodyTwoCenterInt::~TwoBodyTwoCenterInt()
{
  integral_->dereference();
  if (integral_->nreference() == 0) delete integral_;
}

int
TwoBodyTwoCenterInt::nbasis() const
{
  return bs1_->nbasis();
}

int
TwoBodyTwoCenterInt::nbasis1() const
{
  return bs1_->nbasis();
}

int
TwoBodyTwoCenterInt::nbasis2() const
{
  return bs2_->nbasis();
}

int
TwoBodyTwoCenterInt::nshell() const
{
  return bs1_->nshell();
}

int
TwoBodyTwoCenterInt::nshell1() const
{
  return bs1_->nshell();
}

int
TwoBodyTwoCenterInt::nshell2() const
{
  return bs2_->nshell();
}

Ref
TwoBodyTwoCenterInt::basis()
{
  return bs1_;
}

Ref
TwoBodyTwoCenterInt::basis1()
{
  return bs1_;
}

Ref
TwoBodyTwoCenterInt::basis2()
{
  return bs2_;
}

const double *
TwoBodyTwoCenterInt::buffer(tbint_type i) const
{
  if (i==eri) return buffer_;
  return 0;
}

void
TwoBodyTwoCenterInt::set_integral_storage(size_t storage)
{
}

///////////////////////////////////////////////////////////////////////

ShellQuartetIter::ShellQuartetIter()
{
}

ShellQuartetIter::~ShellQuartetIter()
{
}

void
ShellQuartetIter::init(const double * b,
                       int is, int js, int ks, int ls,
                       int fi, int fj, int fk, int fl,
                       int ni, int nj, int nk, int nl,
                       double scl, int redund)
{
  redund_ = redund;
  
  e12 = (is==js);
  e34 = (ks==ls);
  e13e24 = (is==ks) && (js==ls);
  
  istart=fi;
  jstart=fj;
  kstart=fk;
  lstart=fl;

  index=0;
  
  iend=ni;
  jend=nj;
  kend=nk;
  lend=nl;

  buf=b;
  scale_=scl;
}

void
ShellQuartetIter::start()
{
  icur=0; i_ = istart;
  jcur=0; j_ = jstart;
  kcur=0; k_ = kstart;
  lcur=0; l_ = lstart;
}

void
ShellQuartetIter::next()
{
  index++;

  if (redund_) {
    if (lcur < lend-1) {
      lcur++;
      l_++;
      return;
    }

    lcur=0;
    l_=lstart;
    
    if (kcur < kend-1) {
      kcur++;
      k_++;
      return;
    }

    kcur=0;
    k_=kstart;

    if (jcur < jend-1) {
      jcur++;
      j_++;
      return;
    }

    jcur=0;
    j_=jstart;
  
    icur++;
    i_++;

  } else {
    if (lcur < ((e34) ? (((e13e24)&&((kcur)==(icur)))?(jcur):(kcur))
                : ((e13e24)&&((kcur)==(icur)))?(jcur):(lend)-1)) {
      lcur++;
      l_++;
      return;
    }

    lcur=0;
    l_=lstart;

    if (kcur < ((e13e24)?(icur):((kend)-1))) {
      kcur++;
      k_++;
      return;
    }

    kcur=0;
    k_=kstart;

    if (jcur < ((e12)?(icur):((jend)-1))) {
      jcur++;
      j_++;
      return;
    }

    jcur=0;
    j_=jstart;
  
    icur++;
    i_++;
  }
}

///////////////////////////////////////////////////////////////////////

TwoBodyIntIter::TwoBodyIntIter()
{
}

TwoBodyIntIter::TwoBodyIntIter(const Ref& t) :
  tbi(t)
{
}

TwoBodyIntIter::~TwoBodyIntIter()
{
}

void
TwoBodyIntIter::start()
{
  icur=0;
  jcur=0;
  kcur=0;
  lcur=0;

  iend = tbi->nshell();
}

void
TwoBodyIntIter::next()
{
  if (lcur < ((icur==kcur) ? jcur : kcur)) { // increment l loop?
    lcur++;
    return;
  }

  // restart l loop
  lcur=0;

  if (kcur < icur) { // increment k loop?
    kcur++;
    return;
  }

  // restart k loop
  kcur=0;

  if (jcur < icur) { // increment j loop?
    jcur++;
    return;
  }

  // restart j loop
  jcur=0;

  // increment i loop
  icur++;
}

double
TwoBodyIntIter::scale() const
{
  return 1.0;
}

ShellQuartetIter&
TwoBodyIntIter::current_quartet()
{
  tbi->compute_shell(icur,jcur,kcur,lcur);
  
  sqi.init(tbi->buffer(),
           icur, jcur, kcur, lcur,
           tbi->basis()->shell_to_function(icur),
           tbi->basis()->shell_to_function(jcur),
           tbi->basis()->shell_to_function(kcur),
           tbi->basis()->shell_to_function(lcur),
           tbi->basis()->operator()(icur).nfunction(),
           tbi->basis()->operator()(jcur).nfunction(),
           tbi->basis()->operator()(kcur).nfunction(),
           tbi->basis()->operator()(lcur).nfunction(),
           scale(),
           tbi->redundant()
    );

  return sqi;
}

///////////////////////////////////////////////////////////////////////

TwoBodyDerivInt::TwoBodyDerivInt(Integral *integral,
                                 const Ref&b1,
                                 const Ref&b2,
                                 const Ref&b3,
                                 const Ref&b4):
  integral_(integral),
  bs1_(b1), bs2_(b2), bs3_(b3), bs4_(b4)
{
  integral_->reference();
  buffer_ = 0;
}

TwoBodyDerivInt::~TwoBodyDerivInt()
{
  integral_->dereference();
  if (integral_->nreference() == 0) delete integral_;
}

int
TwoBodyDerivInt::nbasis() const
{
  return bs1_->nbasis();
}

int
TwoBodyDerivInt::nbasis1() const
{
  return bs1_->nbasis();
}

int
TwoBodyDerivInt::nbasis2() const
{
  return bs2_->nbasis();
}

int
TwoBodyDerivInt::nbasis3() const
{
  return bs3_->nbasis();
}

int
TwoBodyDerivInt::nbasis4() const
{
  return bs4_->nbasis();
}

int
TwoBodyDerivInt::nshell() const
{
  return bs1_->nshell();
}

int
TwoBodyDerivInt::nshell1() const
{
  return bs1_->nshell();
}

int
TwoBodyDerivInt::nshell2() const
{
  return bs2_->nshell();
}

int
TwoBodyDerivInt::nshell3() const
{
  return bs3_->nshell();
}

int
TwoBodyDerivInt::nshell4() const
{
  return bs4_->nshell();
}

Ref
TwoBodyDerivInt::basis()
{
  return bs1_;
}

Ref
TwoBodyDerivInt::basis1()
{
  return bs1_;
}

Ref
TwoBodyDerivInt::basis2()
{
  return bs2_;
}

Ref
TwoBodyDerivInt::basis3()
{
  return bs3_;
}

Ref
TwoBodyDerivInt::basis4()
{
  return bs4_;
}

const double *
TwoBodyDerivInt::buffer() const
{
  return buffer_;
}

///////////////////////////////////////////////////////////////////////

TwoBodyThreeCenterDerivInt::TwoBodyThreeCenterDerivInt(Integral *integral,
                                 const Ref&b1,
                                 const Ref&b2,
                                 const Ref&b3):
  integral_(integral),
  bs1_(b1), bs2_(b2), bs3_(b3)
{
  integral_->reference();
  buffer_ = 0;
}

TwoBodyThreeCenterDerivInt::~TwoBodyThreeCenterDerivInt()
{
  integral_->dereference();
  if (integral_->nreference() == 0) delete integral_;
}

int
TwoBodyThreeCenterDerivInt::nbasis() const
{
  return bs1_->nbasis();
}

int
TwoBodyThreeCenterDerivInt::nbasis1() const
{
  return bs1_->nbasis();
}

int
TwoBodyThreeCenterDerivInt::nbasis2() const
{
  return bs2_->nbasis();
}

int
TwoBodyThreeCenterDerivInt::nbasis3() const
{
  return bs3_->nbasis();
}

int
TwoBodyThreeCenterDerivInt::nshell() const
{
  return bs1_->nshell();
}

int
TwoBodyThreeCenterDerivInt::nshell1() const
{
  return bs1_->nshell();
}

int
TwoBodyThreeCenterDerivInt::nshell2() const
{
  return bs2_->nshell();
}

int
TwoBodyThreeCenterDerivInt::nshell3() const
{
  return bs3_->nshell();
}

Ref
TwoBodyThreeCenterDerivInt::basis()
{
  return bs1_;
}

Ref
TwoBodyThreeCenterDerivInt::basis1()
{
  return bs1_;
}

Ref
TwoBodyThreeCenterDerivInt::basis2()
{
  return bs2_;
}

Ref
TwoBodyThreeCenterDerivInt::basis3()
{
  return bs3_;
}

const double *
TwoBodyThreeCenterDerivInt::buffer() const
{
  return buffer_;
}

///////////////////////////////////////////////////////////////////////

TwoBodyTwoCenterDerivInt::TwoBodyTwoCenterDerivInt(Integral *integral,
                                 const Ref&b1,
                                 const Ref&b2):
  integral_(integral),
  bs1_(b1), bs2_(b2)
{
  integral_->reference();
  buffer_ = 0;
}

TwoBodyTwoCenterDerivInt::~TwoBodyTwoCenterDerivInt()
{
  integral_->dereference();
  if (integral_->nreference() == 0) delete integral_;
}

int
TwoBodyTwoCenterDerivInt::nbasis() const
{
  return bs1_->nbasis();
}

int
TwoBodyTwoCenterDerivInt::nbasis1() const
{
  return bs1_->nbasis();
}

int
TwoBodyTwoCenterDerivInt::nbasis2() const
{
  return bs2_->nbasis();
}

int
TwoBodyTwoCenterDerivInt::nshell() const
{
  return bs1_->nshell();
}

int
TwoBodyTwoCenterDerivInt::nshell1() const
{
  return bs1_->nshell();
}

int
TwoBodyTwoCenterDerivInt::nshell2() const
{
  return bs2_->nshell();
}

Ref
TwoBodyTwoCenterDerivInt::basis()
{
  return bs1_;
}

Ref
TwoBodyTwoCenterDerivInt::basis1()
{
  return bs1_;
}

Ref
TwoBodyTwoCenterDerivInt::basis2()
{
  return bs2_;
}

const double *
TwoBodyTwoCenterDerivInt::buffer() const
{
  return buffer_;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/basis/tbint.h�������������������������������������������������������0000644�0013352�0000144�00000046434�10307217367�020414� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// tbint.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_basis_tbint_h
#define _chemistry_qc_basis_tbint_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 
#include 
#include 

namespace sc {

// //////////////////////////////////////////////////////////////////////////

class Integral;

/** This is an abstract base type for classes that
    compute integrals involving two electrons.
 */
class TwoBodyInt : public RefCount {
  protected:
    // this is who created me
    Integral *integral_;

    Ref bs1_;
    Ref bs2_;
    Ref bs3_;
    Ref bs4_;

    double *buffer_;

    int redundant_;
    
    TwoBodyInt(Integral *integral,
               const Ref&bs1,
               const Ref&bs2,
               const Ref&bs3,
               const Ref&bs4);
  public:
    virtual ~TwoBodyInt();
  
    /// Return the number of basis functions on center one.
    int nbasis() const;
    
    /// Return the number of basis functions on center one.
    int nbasis1() const;
    /// Return the number of basis functions on center two.
    int nbasis2() const;
    /// Return the number of basis functions on center three.
    int nbasis3() const;
    /// Return the number of basis functions on center four.
    int nbasis4() const;

    /// Return the number of shells on center one.
    int nshell() const;
    
    /// Return the number of shells on center one.
    int nshell1() const;
    /// Return the number of shells on center two.
    int nshell2() const;
    /// Return the number of shells on center three.
    int nshell3() const;
    /// Return the number of shells on center four.
    int nshell4() const;

    /// Return the basis set on center one.
    Ref basis();

    /// Return the basis set on center one.
    Ref basis1();
    /// Return the basis set on center two.
    Ref basis2();
    /// Return the basis set on center three.
    Ref basis3();
    /// Return the basis set on center four.
    Ref basis4();

  /** Types of two-body integrals that TwoBodyInt understands:
      eri stands for electron repulsion integral, r12 stands for integrals
      of r12 operator, r12t1 and r12t2 are integrals of [r12,T1] and
      [r12,T2] operators */
    enum tbint_type { eri=0, r12=1, r12t1=2, r12t2=3};
  /// The total number of such types
    static const int num_tbint_types = 4;

    /** The computed shell integrals will be put in the buffer returned
        by this member.  Some TwoBodyInt specializations have more than
	one buffer:  The type arguments selects which buffer is returned.
	If the requested type is not supported, then 0 is returned. */
    virtual const double * buffer(tbint_type type = eri) const;

    /** Given four shell indices, integrals will be computed and placed in
        the buffer.  The first two indices correspond to electron 1 and the
        second two indices correspond to electron 2.*/
    virtual void compute_shell(int,int,int,int) = 0;

    /** Return log base 2 of the maximum magnitude of any integral in a
        shell block obtained from compute_shell.  An index of -1 for any
        argument indicates any shell.  */
    virtual int log2_shell_bound(int= -1,int= -1,int= -1,int= -1) = 0;

    /** If redundant is true, then keep redundant integrals in the buffer.
        The default is true. */
    virtual int redundant() const { return redundant_; }
    /// See redundant().
    virtual void set_redundant(int i) { redundant_ = i; }

    /// This storage is used to cache computed integrals.
    virtual void set_integral_storage(size_t storage);

    /// Return the integral factory that was used to create this object.
    Integral *integral() const { return integral_; }

};

// //////////////////////////////////////////////////////////////////////////

/** This is an abstract base type for classes that compute integrals
    involving two electrons in three Gaussian functions.
 */
class TwoBodyThreeCenterInt : public RefCount {
  protected:
    // this is who created me
    Integral *integral_;

    Ref bs1_;
    Ref bs2_;
    Ref bs3_;

    double *buffer_;

    int redundant_;
    
    TwoBodyThreeCenterInt(Integral *integral,
                          const Ref&bs1,
                          const Ref&bs2,
                          const Ref&bs3);
  public:
    virtual ~TwoBodyThreeCenterInt();
  
    /// Return the number of basis functions on center one.
    int nbasis() const;
    
    /// Return the number of basis functions on center one.
    int nbasis1() const;
    /// Return the number of basis functions on center two.
    int nbasis2() const;
    /// Return the number of basis functions on center three.
    int nbasis3() const;

    /// Return the number of shells on center one.
    int nshell() const;
    
    /// Return the number of shells on center one.
    int nshell1() const;
    /// Return the number of shells on center two.
    int nshell2() const;
    /// Return the number of shells on center three.
    int nshell3() const;

    /// Return the basis set on center one.
    Ref basis();

    /// Return the basis set on center one.
    Ref basis1();
    /// Return the basis set on center two.
    Ref basis2();
    /// Return the basis set on center three.
    Ref basis3();

  /** Types of two-body integrals that TwoBodyInt understands:
      eri stands for electron repulsion integral, r12 stands for integrals
      of r12 operator, r12t1 and r12t2 are integrals of [r12,T1] and
      [r12,T2] operators */
    enum tbint_type { eri=0, r12=1, r12t1=2, r12t2=3};
  /// The total number of such types
    static const int num_tbint_types = 4;

    /** The computed shell integrals will be put in the buffer returned
        by this member.  Some TwoBodyInt specializations have more than
	one buffer:  The type arguments selects which buffer is returned.
	If the requested type is not supported, then 0 is returned. */
    virtual const double * buffer(tbint_type type = eri) const;

    /** Given three shell indices, integrals will be computed and placed in
        the buffer.  The first two indices correspond to electron 1 and the
        second index corresponds to electron 2.*/
    virtual void compute_shell(int,int,int) = 0;

    /** Return log base 2 of the maximum magnitude of any integral in a
        shell block obtained from compute_shell.  An index of -1 for any
        argument indicates any shell.  */
    virtual int log2_shell_bound(int= -1,int= -1,int= -1) = 0;

    /** If redundant is true, then keep redundant integrals in the buffer.
        The default is true. */
    int redundant() const { return redundant_; }
    /// See redundant().
    void set_redundant(int i) { redundant_ = i; }

    /// This storage is used to cache computed integrals.
    virtual void set_integral_storage(size_t storage);

    /// Return the integral factory that was used to create this object.
    Integral *integral() const { return integral_; }

};

// //////////////////////////////////////////////////////////////////////////

/** This is an abstract base type for classes that
    compute integrals involving two electrons in two
    Gaussian functions.
 */
class TwoBodyTwoCenterInt : public RefCount {
  protected:
    // this is who created me
    Integral *integral_;

    Ref bs1_;
    Ref bs2_;

    double *buffer_;

    int redundant_;
    
    TwoBodyTwoCenterInt(Integral *integral,
                        const Ref&bs1,
                        const Ref&bs2);
  public:
    virtual ~TwoBodyTwoCenterInt();
  
    /// Return the number of basis functions on center one.
    int nbasis() const;
    
    /// Return the number of basis functions on center one.
    int nbasis1() const;
    /// Return the number of basis functions on center two.
    int nbasis2() const;

    /// Return the number of shells on center one.
    int nshell() const;
    
    /// Return the number of shells on center one.
    int nshell1() const;
    /// Return the number of shells on center two.
    int nshell2() const;

    /// Return the basis set on center one.
    Ref basis();

    /// Return the basis set on center one.
    Ref basis1();
    /// Return the basis set on center two.
    Ref basis2();

  /** Types of two-body integrals that TwoBodyInt understands:
      eri stands for electron repulsion integral, r12 stands for integrals
      of r12 operator, r12t1 and r12t2 are integrals of [r12,T1] and
      [r12,T2] operators */
    enum tbint_type { eri=0, r12=1, r12t1=2, r12t2=3};
  /// The total number of such types
    static const int num_tbint_types = 4;

    /** The computed shell integrals will be put in the buffer returned
        by this member.  Some TwoBodyInt specializations have more than
	one buffer:  The type arguments selects which buffer is returned.
	If the requested type is not supported, then 0 is returned. */
    virtual const double * buffer(tbint_type type = eri) const;

    /** Given four shell indices, integrals will be computed and placed in
        the buffer.  The first index corresponds to electron 1 and the
        second index corresponds to electron 2.*/
    virtual void compute_shell(int,int) = 0;

    /** Return log base 2 of the maximum magnitude of any integral in a
        shell block obtained from compute_shell.  An index of -1 for any
        argument indicates any shell.  */
    virtual int log2_shell_bound(int= -1,int= -1) = 0;

    /** If redundant is true, then keep redundant integrals in the buffer.
        The default is true. */
    int redundant() const { return redundant_; }
    /// See redundant().
    void set_redundant(int i) { redundant_ = i; }

    /// This storage is used to cache computed integrals.
    virtual void set_integral_storage(size_t storage);

    /// Return the integral factory that was used to create this object.
    Integral *integral() const { return integral_; }

};

// //////////////////////////////////////////////////////////////////////////

class ShellQuartetIter {
  protected:
    const double * buf;
    double scale_;

    int redund_;
    
    int e12;
    int e34;
    int e13e24;

    int index;
    
    int istart;
    int jstart;
    int kstart;
    int lstart;

    int iend;
    int jend;
    int kend;
    int lend;

    int icur;
    int jcur;
    int kcur;
    int lcur;

    int i_;
    int j_;
    int k_;
    int l_;
    
  public:
    ShellQuartetIter();
    virtual ~ShellQuartetIter();

    virtual void init(const double *,
                      int, int, int, int,
                      int, int, int, int,
                      int, int, int, int,
                      double, int);

    virtual void start();
    virtual void next();

    int ready() const { return icur < iend; }

    int i() const { return i_; }
    int j() const { return j_; }
    int k() const { return k_; }
    int l() const { return l_; }

    int nint() const { return iend*jend*kend*lend; }
    
    double val() const { return buf[index]*scale_; }
};

class TwoBodyIntIter {
  protected:
    Ref tbi;
    ShellQuartetIter sqi;
    
    int iend;
    
    int icur;
    int jcur;
    int kcur;
    int lcur;
    
  public:
    TwoBodyIntIter();
    TwoBodyIntIter(const Ref&);

    virtual ~TwoBodyIntIter();
    
    virtual void start();
    virtual void next();

    int ready() const { return (icur < iend); }

    int ishell() const { return icur; }
    int jshell() const { return jcur; }
    int kshell() const { return kcur; }
    int lshell() const { return lcur; }

    virtual double scale() const;

    ShellQuartetIter& current_quartet();
};

// //////////////////////////////////////////////////////////////////////////

/** This is an abstract base type for classes that
    compute integrals involving two electrons.
 */
class TwoBodyDerivInt : public RefCount {
  protected:
    // this is who created me
    Integral *integral_;

    Ref bs1_;
    Ref bs2_;
    Ref bs3_;
    Ref bs4_;

    double *buffer_;

    TwoBodyDerivInt(Integral* integral,
                    const Ref&b1,
                    const Ref&b2,
                    const Ref&b3,
                    const Ref&b4);
  public:
    virtual ~TwoBodyDerivInt();
  
    /// Return the number of basis functions on center one.
    int nbasis() const;

    /// Return the number of basis functions on center one.
    int nbasis1() const;
    /// Return the number of basis functions on center two.
    int nbasis2() const;
    /// Return the number of basis functions on center three.
    int nbasis3() const;
    /// Return the number of basis functions on center four.
    int nbasis4() const;

    /// Return the number of shells on center one.
    int nshell() const;

    /// Return the number of shells on center one.
    int nshell1() const;
    /// Return the number of shells on center two.
    int nshell2() const;
    /// Return the number of shells on center three.
    int nshell3() const;
    /// Return the number of shells on center four.
    int nshell4() const;

    /// Return the basis set on center one.
    Ref basis();

    /// Return the basis set on center one.
    Ref basis1();
    /// Return the basis set on center two.
    Ref basis2();
    /// Return the basis set on center three.
    Ref basis3();
    /// Return the basis set on center four.
    Ref basis4();

    /** The computed shell integrals will be put in the buffer returned
        by this member.
    */
    const double * buffer() const;
    
    /** Given for shell indices, this will cause the integral buffer
        to be filled in. */
    virtual void compute_shell(int,int,int,int,DerivCenters&) = 0;

    /** Return log base 2 of the maximum magnitude of any integral in a
        shell block.  An index of -1 for any argument indicates any shell.  */
    virtual int log2_shell_bound(int= -1,int= -1,int= -1,int= -1) = 0;
};

// //////////////////////////////////////////////////////////////////////////

/** This is an abstract base type for classes that
    compute three centers integrals involving two electrons.
 */
class TwoBodyThreeCenterDerivInt : public RefCount {
  protected:
    // this is who created me
    Integral *integral_;

    Ref bs1_;
    Ref bs2_;
    Ref bs3_;

    double *buffer_;

    TwoBodyThreeCenterDerivInt(Integral* integral,
                    const Ref&b1,
                    const Ref&b2,
                    const Ref&b3);
  public:
    virtual ~TwoBodyThreeCenterDerivInt();
  
    /// Return the number of basis functions on center one.
    int nbasis() const;

    /// Return the number of basis functions on center one.
    int nbasis1() const;
    /// Return the number of basis functions on center two.
    int nbasis2() const;
    /// Return the number of basis functions on center three.
    int nbasis3() const;

    /// Return the number of shells on center one.
    int nshell() const;

    /// Return the number of shells on center one.
    int nshell1() const;
    /// Return the number of shells on center two.
    int nshell2() const;
    /// Return the number of shells on center three.
    int nshell3() const;

    /// Return the basis set on center one.
    Ref basis();

    /// Return the basis set on center one.
    Ref basis1();
    /// Return the basis set on center two.
    Ref basis2();
    /// Return the basis set on center three.
    Ref basis3();

    /** The computed shell integrals will be put in the buffer returned
        by this member.
    */
    const double * buffer() const;
    
    /** Given for shell indices, this will cause the integral buffer
        to be filled in. */
    virtual void compute_shell(int,int,int,DerivCenters&) = 0;

    /** Return log base 2 of the maximum magnitude of any integral in a
        shell block.  An index of -1 for any argument indicates any shell.  */
    virtual int log2_shell_bound(int= -1,int= -1,int= -1) = 0;
};

// //////////////////////////////////////////////////////////////////////////

/** This is an abstract base type for classes that
    compute two centers integrals involving two electrons.
 */
class TwoBodyTwoCenterDerivInt : public RefCount {
  protected:
    // this is who created me
    Integral *integral_;

    Ref bs1_;
    Ref bs2_;

    double *buffer_;

    TwoBodyTwoCenterDerivInt(Integral* integral,
                    const Ref&b1,
                    const Ref&b2);
  public:
    virtual ~TwoBodyTwoCenterDerivInt();
  
    /// Return the number of basis functions on center one.
    int nbasis() const;

    /// Return the number of basis functions on center one.
    int nbasis1() const;
    /// Return the number of basis functions on center two.
    int nbasis2() const;

    /// Return the number of shells on center one.
    int nshell() const;

    /// Return the number of shells on center one.
    int nshell1() const;
    /// Return the number of shells on center two.
    int nshell2() const;

    /// Return the basis set on center one.
    Ref basis();

    /// Return the basis set on center one.
    Ref basis1();
    /// Return the basis set on center two.
    Ref basis2();

    /** The computed shell integrals will be put in the buffer returned
        by this member.
    */
    const double * buffer() const;
    
    /** Given for shell indices, this will cause the integral buffer
        to be filled in. */
    virtual void compute_shell(int,int,DerivCenters&) = 0;

    /** Return log base 2 of the maximum magnitude of any integral in a
        shell block.  An index of -1 for any argument indicates any shell.  */
    virtual int log2_shell_bound(int= -1,int= -1) = 0;
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/basis/transform.cc��������������������������������������������������0000644�0013352�0000144�00000027203�07452522321�021432� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// transform.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#if defined(__GNUC__)
#pragma implementation
#endif

#include 
#include 
#include 
#include 

#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

#undef DEBUG

////////////////////////////////////////////////////////////////////////////
// Utility classes and routines to generate cartesian to pure transformation
// matrices.

class SafeUInt {
  private:
    unsigned long i_;
  public:
    SafeUInt(): i_(0) {}
    SafeUInt(unsigned long i): i_(i) {}
    void error() const {
      ExEnv::errn() << "SafeUInt: integer size exceeded" << endl;
      abort();
    }
    SafeUInt &operator ++ () { i_++; return *this; }
    SafeUInt &operator ++ (int) { i_++; return *this; }
    operator double() const { return i_; }
    operator unsigned long() const { return i_; }
    SafeUInt &operator =(const SafeUInt &i) { i_ = i.i_; return *this; }
    int operator > (const SafeUInt& i) const { return i_>i.i_; }
    int operator >= (const SafeUInt& i) const { return i_>=i.i_; }
    int operator < (const SafeUInt& i) const { return i_operator*(i.i_);
    }
    SafeUInt &operator = (unsigned long i) { i_ = i; return *this; }
    SafeUInt &operator *= (unsigned long i) { *this = *this*i; return *this; }
    SafeUInt &operator /= (unsigned long i) { i_ /= i; return *this; }
};

// there ordering here is arbitrary and doesn't have to match the
// basis set ordering
static inline int ncart(int l) { return (l>=0)?((((l)+2)*((l)+1))>>1):0; }
static inline int npure(int l) { return 2*l+1; }
static inline int icart(int a, int b, int c)
{
  return (((((a+b+c+1)<<1)-a)*(a+1))>>1)-b-1;
}
static inline int ipure(int l, int m) { return m<0?2*-m:(m==0?0:2*m-1); }

static inline int local_abs(int i) { return i<0? -i:i; }

SafeUInt
binomial(int n, int c1)
{
  SafeUInt num = 1;
  SafeUInt den = 1;
  int c2 = n - c1;
  int i;
  for (i=c2+1; i<=n; i++) {
      num *= i;
    }
  for (i=2; i<=c1; i++) {
      den *= i;
    }
  return num/den;
}

SafeUInt
fact(int n)
{
  SafeUInt r = 1;
  for (int i=2; i<=n; i++) {
      r *= i;
    }
  return r;
}

// compute nnum!/nden!, nden <= nnum
SafeUInt
factoverfact(int nnum,int nden)
{
  SafeUInt r = 1;
  for (int i=nden+1; i<=nnum; i++) {
      r *= i;
    }
  return r;
}

SafeUInt
factfact(int n)
{
  SafeUInt result;
  int i;

  result = 1;
  if (n&1) {
      for (i=3; i<=n; i+=2) {
          result *= i;
        }
    }
  else {
      for (i=2; i<=n; i+=2) {
          result *= i;
        }
    }
  return result;
}

void
reduce(SafeUInt &num, SafeUInt &den)
{
  if (num > den) {
      for (SafeUInt i=2; i<=den;) {
          if (num%i == 0UL && den%i == 0UL) {
              num /= i;
              den /= i;
            }
          else i++;
        }
    }
  else {
      for (SafeUInt i=2; i<=num;) {
          if (num%i == 0UL && den%i == 0UL) {
              num /= i;
              den /= i;
            }
          else i++;
        }
    }
}

SafeUInt
powll(SafeUInt n, unsigned long p)
{
  SafeUInt result = 1;
  for (unsigned long i=0; i0) {
      solidharmcontrib(sign,bin,den,norm2num,norm2den,r2-1,x+2,y,z,
                       coefmat,pureindex);
      solidharmcontrib(sign,bin,den,norm2num,norm2den,r2-1,x,y+2,z,
                       coefmat,pureindex);
      solidharmcontrib(sign,bin,den,norm2num,norm2den,r2-1,x,y,z+2,
                       coefmat,pureindex);
    }
  else {
      double coef = sign*double(bin)/double(den);
      double norm = sqrt(double(norm2num)/double(norm2den));
      coefmat->accumulate_element(icart(x,y,z), pureindex, coef*norm);
#ifdef DEBUG
      ExEnv::outn().form("    add(%d,%d,%d, % 4ld.0",
                x,y,z, sign*long(bin));
      if (den!=1) {
          ExEnv::outn().form("/%-4.1f",double(den));
        }
      else {
          ExEnv::outn().form("     ");
        }
      if (norm2num != 1 || norm2den != 1) {
          ExEnv::outn().form(" * sqrt(%ld.0/%ld.0)",
                    long(norm2num), long(norm2den));
        }
      ExEnv::outn().form(", i);");
      ExEnv::outn() << endl;
#endif
    }
}

// l is the total angular momentum
// m is the z component
// r2 is the number of factors of r^2 that are included
static void
solidharm(unsigned int l, int m, unsigned int r2, RefSCMatrix coefmat)
{
  int pureindex = ipure(l,m);
  for (unsigned int i=1; i<=r2; i++) pureindex += npure(l+2*i);
  
  unsigned int absm = local_abs(m);

  // the original norm2num and norm2den computation overflows 32bits for l=7
  //SafeUInt norm2num = factoverfact(l+absm,l-absm);
  //if (m != 0) norm2num *= 2;
  //SafeUInt normden = factfact(2*absm)*binomial(l,absm);
  //SafeUInt norm2den = normden*norm2den;
  //reduce(norm2num,norm2den);

  // this overflows 32bits for l=9
  SafeUInt norm2num = factoverfact(l+absm,l);
  SafeUInt norm2den = factoverfact(l,l-absm);
  reduce(norm2num,norm2den);
  norm2num *= fact(absm);
  norm2den *= factfact(2*absm);
  reduce(norm2num,norm2den);
  norm2num *= fact(absm);
  norm2den *= factfact(2*absm);
  if (m != 0) norm2num *= 2;
  reduce(norm2num,norm2den);

#ifdef DEBUG
  ExEnv::outn().form("    // l=%2d m=% 2d",l,m);
  ExEnv::outn() << endl;
#endif
  for (unsigned int t=0; t <= (l - absm)/2; t++) {
      for (unsigned int u=0; u<=t; u++) {
          int v2m;
          if (m >= 0) v2m = 0;
          else v2m = 1;
          for (unsigned int v2 = v2m; v2 <= absm; v2+=2) {
              int x = 2*t + absm - 2*u - v2;
              int y = 2*u + v2;
              int z = l - x - y;
              SafeUInt bin = binomial(l,t)
                               *binomial(l-t,absm+t)
                               *binomial(t,u)
                               *binomial(absm,v2);
              SafeUInt den = powll(4,t);
              int sign;
              if ((t + (v2-v2m)/2)%2) sign = -1;
              else sign = 1;
              reduce(bin,den);
              solidharmcontrib(sign,bin,den,norm2num,norm2den,
                               r2,x,y,z,coefmat,pureindex);
            }
        }
    }
#ifdef DEBUG
  ExEnv::outn() << "    i++;" << endl;
#endif
}

static void
solidharm(int l, const RefSCMatrix &coefmat)
{
  solidharm(l,0,0,coefmat);
  for (int m=1; m<=l; m++) {
      solidharm(l, m,0,coefmat);
      solidharm(l,-m,0,coefmat);
    }
  for (int r=2; r<=l; r+=2) {
      solidharm(l-r,0,r/2,coefmat);
      for (int m=1; m<=l-r; m++) {
          solidharm(l-r, m,r/2,coefmat);
          solidharm(l-r,-m,r/2,coefmat);
        }
    }

#ifdef DEBUG
  ExEnv::outn() << coefmat;
#endif
}

void
SphericalTransform::init()
{
  Ref matrixkit = new ReplSCMatrixKit;
  RefSCDimension cartdim(new SCDimension(ncart(l_)));
  RefSCMatrix coefmat(cartdim,cartdim,matrixkit);
  coefmat->assign(0.0);

  solidharm(l_,coefmat);

#ifdef DEBUG
  ExEnv::outn() << scprintf("---> generating l=%d subl=%d", l_, subl_) << endl;
#endif

  int pureoffset = 0;
  for (int i=1; i<=(l_-subl_)/2; i++) pureoffset += npure(subl_+2*i);

  for (int p=0; pget_element(cart,p+pureoffset);
        if (fabs(coef) > DBL_EPSILON) {
          add(a,b,c, coef, p);
#ifdef DEBUG
          ExEnv::outn() << scprintf("---> add(%d,%d,%d, %12.8f, %d)",
                           a,b,c,coef,p) << endl;
#endif
        }
      }
    }
  }
}

SphericalTransform::~SphericalTransform()
{
  if (components_) {
    delete[] components_;
    components_ = 0;
  }
}

void
SphericalTransform::add(int a, int b, int c, double coef, int pureindex)
{
  int i;

  SphericalTransformComponent *ncomp = new_components();

  for (i=0; i matrixkit = new ReplSCMatrixKit;
  RefSCDimension cartdim(new SCDimension(ncart(l_)));
  RefSCMatrix coefmat(cartdim,cartdim,matrixkit);
  coefmat->assign(0.0);

  solidharm(l_,coefmat);

  coefmat->invert_this();
  coefmat->transpose_this();

#ifdef DEBUG
  ExEnv::outn() << scprintf("---> IST: generating l=%d subl=%d", l_, subl_) << endl;
#endif

  int pureoffset = 0;
  for (int i=1; i<=(l_-subl_)/2; i++) pureoffset += npure(subl_+2*i);

  for (int p=0; pget_element(cart,p+pureoffset);
        if (fabs(coef) > DBL_EPSILON) {
          add(a,b,c, coef, p);
#ifdef DEBUG
          ExEnv::outn() << scprintf("---> IST: add(%d,%d,%d, %12.8f, %d)",
                           a,b,c,coef,p) << endl;
#endif
        }
      }
    }
  }
}

///////////////////////////////////////////////////////////////////////////

SphericalTransformIter::SphericalTransformIter()
{
  transform_=0;
}

SphericalTransformIter::SphericalTransformIter(const SphericalTransform*t)
{
  transform_ = t;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/basis/transform.h���������������������������������������������������0000644�0013352�0000144�00000014310�07452522321�021267� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// transform.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#if defined(__GNUC__)
#pragma interface
#endif

#ifndef _chemistry_qc_basis_transform_h
#define _chemistry_qc_basis_transform_h

namespace sc {

// ///////////////////////////////////////////////////////////////////////////

/** This is a base class for a container for a component of a sparse
    Cartesian to solid harmonic basis function transformation.  */
class SphericalTransformComponent {
  protected:
    double coef_;
    int a_, b_, c_, cartindex_, pureindex_;

  public:
    /// Returns the exponent of x.
    int a() const { return a_; }
    /// Returns the exponent of y.
    int b() const { return b_; }
    /// Returns the exponent of z.
    int c() const { return c_; }
    /// Returns the index of the Cartesian basis function.
    int cartindex() const { return cartindex_; }
    /// Returns the index solid harmonic basis function.
    int pureindex() const { return pureindex_; }
    /// Returns the coefficient of this component of the transformation.
    double coef() const { return coef_; }

    /** Initialize this object.  This must be provided in all
        specializations of this class to establish the ordering between a,
        b and c and the index of the Cartesian basis function.  Other
        things such as adjustment of the coefficient to account for
        normalization differences can be done as well.  The default
        SphericalTransform::init() implementation requires that only the
        xl, yl and zl basis functions are
        normalized to unity. */
    virtual void init(int a, int b, int c, double coef, int pureindex) =0;
};

// ///////////////////////////////////////////////////////////////////////////

/** This is a base class for a container for a sparse Cartesian to solid
    harmonic basis function transformation.  */
class SphericalTransform {
  protected:
    int n_;
    int l_;
    int subl_;
    SphericalTransformComponent *components_;

    SphericalTransform();

    /** This constructs the SphericalTransform for the given Cartesian
        angular momentum l and solid harmonic angular momentum subl.
        Usually, l and subl will be the same.  They would differ when the S
        component of a D Cartesian shell or the P component of an F
        Cartesian shell is desired, for example (see the natural atomic
        orbital code for an example of such use).  The init member must be
        called to complete initialization.  */
    SphericalTransform(int l, int subl = -1);

    /** This determines all of the components of the transformation.  It
        should be possible to implement the
        SphericalTransformComponent::init specialization in such a way that
        the default SphericalTransform::init can be used.  */
    virtual void init();
    
  public:
    virtual ~SphericalTransform();

    /** Adds another SphericalTransformComponent */
    void add(int a, int b, int c, double coef, int pureindex);

    /// Returns the Cartesian basis function index of component i.
    int cartindex(int i) const { return components_[i].cartindex(); }
    /// Returns the solid harmonic basis function index of component i.
    int pureindex(int i) const { return components_[i].pureindex(); }
    /// Returns the transform coefficient of component i.
    double coef(int i) const { return components_[i].coef(); }
    /// Returns the Cartesian basis function's x exponent of component i.
    int a(int i) const { return components_[i].a(); }
    /// Returns the Cartesian basis function's y exponent of component i.
    int b(int i) const { return components_[i].b(); }
    /// Returns the Cartesian basis function's z exponent of component i.
    int c(int i) const { return components_[i].c(); }
    /// Returns the angular momentum.
    int l() const { return l_; }
    /// Returns the number of components in the transformation.
    int n() const { return n_; }

    /** This must create SphericalTransformComponent's of the
        appropriate specialization. */
    virtual SphericalTransformComponent * new_components() = 0;
};

/// This describes a solid harmonic to Cartesian transform.
class ISphericalTransform: public SphericalTransform {
  protected:
    ISphericalTransform();
    ISphericalTransform(int l,int subl=-1);
    void init();
};

// ///////////////////////////////////////////////////////////////////////////

/// This iterates through the components of a SphericalTransform.
class SphericalTransformIter {
  private:
    int i_;

  protected:
    const SphericalTransform *transform_;
    
  public:
    SphericalTransformIter();
    SphericalTransformIter(const SphericalTransform*);

    void begin() { i_ = 0; }
    void start() { begin(); }
    void next() { i_++; }
    int ready() { return i_ < transform_->n(); }
    operator int() { return ready(); }
    int l() { return transform_->l(); }
    int cartindex() { return transform_->cartindex(i_); }
    int pureindex() { return transform_->pureindex(i_); }
    int bfn() { return pureindex(); }
    double coef() { return transform_->coef(i_); }
    int a() { return transform_->a(i_); }
    int b() { return transform_->b(i_); }
    int c() { return transform_->c(i_); }
    int l(int i) { return i?(i==1?b():c()):a(); }
    int n() { return 2*l() + 1; }
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/Makefile������������������������������������������������������������0000644�0013352�0000144�00000003116�10175555530�017450� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#
# Makefile
#
# Copyright (C) 1996 Limit Point Systems, Inc.
#
# Author: Curtis Janssen 
# Maintainer: LPS
#
# This file is part of the SC Toolkit.
#
# The SC Toolkit is free software; you can redistribute it and/or modify
# it under the terms of the GNU Library General Public License as published by
# the Free Software Foundation; either version 2, or (at your option)
# any later version.
#
# The SC Toolkit is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
# GNU Library General Public License for more details.
#
# You should have received a copy of the GNU Library General Public License
# along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
# the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
#
# The U.S. Government is granted a limited license as per AL 91-7.
#

TOPDIR=../../../..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif

include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile
include $(TOPDIR)/lib/Makedirlist

SUBDIRS = basis oint3 intv3 wfn scf dft mbpt
ifeq ($(HAVE_SC_SRC_LIB_CHEMISTRY_QC_PSI),yes)
SUBDIRS := $(SUBDIRS) psi
endif
ifeq ($(HAVE_SC_SRC_LIB_CHEMISTRY_QC_CC),yes)
SUBDIRS := $(SUBDIRS) cc
endif
ifeq ($(HAVE_SC_SRC_LIB_CHEMISTRY_QC_CINTS),yes)
SUBDIRS := $(SUBDIRS) cints
endif
ifeq ($(HAVE_SC_SRC_LIB_CHEMISTRY_QC_MBPTR12),yes)
SUBDIRS := $(SUBDIRS) mbptr12
endif
ifeq ($(HAVE_SC_SRC_LIB_CHEMISTRY_QC_INTCCA),yes)
SUBDIRS := $(SUBDIRS) intcca
endif

include $(SRCDIR)/$(TOPDIR)/lib/GlobalSubDirs

��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/cints/��������������������������������������������������������������0000755�0013352�0000144�00000000000�10410320740�017110� 5����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/cints/Makefile������������������������������������������������������0000644�0013352�0000144�00000005046�10175555532�020576� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#
# Makefile
#
# Copyright (C) 1996 Limit Point Systems, Inc.
#
# Author: Curtis Janssen 
# Maintainer: LPS
#
# This file is part of the SC Toolkit.
#
# The SC Toolkit is free software; you can redistribute it and/or modify
# it under the terms of the GNU Library General Public License as published by
# the Free Software Foundation; either version 2, or (at your option)
# any later version.
#
# The SC Toolkit is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
# GNU Library General Public License for more details.
#
# You should have received a copy of the GNU Library General Public License
# along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
# the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
#
# The U.S. Government is granted a limited license as per AL 91-7.
#

TOPDIR=../../../../..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif

include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile

TARGET_TO_MAKE = libSCcints
BIN_OR_LIB = LIB

#DEFINES += -DDMALLOC

TESTCSRC = cintstest.cc

CXXSRC = cints.cc obintcints.cc tbintcints.cc tform.cc int2e.cc eri.cc comp_eri.cc \
        storage.cc grt.cc comp_grt.cc \
	primpairs.cc shellpairs.cc permute2e.cc int1e.cc overlap.cc kinetic.cc nuclear.cc \
	hcore.cc obosrr.cc edipole.cc equadrupole.cc

INC = cints.h obintcints.h tbintcints.h tform.h cartit.h macros.h primpairs.h shellpairs.h

LIBSRC = $(CXXSRC) $(CSRC) $(XCSRC)
LIBOBJ = $(LIBSRC:%.c=%.$(OBJSUF))
LIBOBJ := $(LIBOBJ:%.cc=%.$(OBJSUF))

LTLINKLIBOPTS += $(LDFLAGS)
ifeq ($(HAVE_LIBINT),yes)
  LTLINKLIBOPTS += -lint
endif
ifeq ($(HAVE_LIBR12),yes)
  LTLINKLIBOPTS += -lr12
endif
ifeq ($(HAVE_LIBDERIV),yes)
  LTLINKLIBOPTS += -lderiv
endif

DISTFILES = $(TESTCSRC) $(INC) Makefile

DEPENDINCLUDE = $(INC) $(GENINC) $(SGENINC)

#############################################################

default:: $(DEPENDINCLUDE)
interface:: $(DEPENDINCLUDE)

include $(SRCDIR)/$(TOPDIR)/lib/GlobalRules

cintstest: cintstest.$(OBJSUF) \
	$(shell $(LISTLIBS) $(INCLUDE) $(SRCDIR)/LIBS.h)
	$(LTLINK) $(CXX) $(LDFLAGS) -o cintstest $^ $(SYSLIBS) $(LTLINKBINOPTS)

cintstest.$(OBJSUF): cintstest.cc
	$(LTCOMP) $(CXX) $(CPPFLAGS) $(CXXFLAGS) -DSRCDIR=\"$(SRCDIR)\" -c $<

targetclean::
	-rm -f cintstest

$(TESTOBJ:.$(OBJSUF)=.d) $(LIBOBJ:.$(OBJSUF)=.d): $(DEPENDINCLUDE)
ifneq ($(DODEPEND),no)
include $(LIBOBJ:.$(OBJSUF)=.d) $(TESTOBJ:.$(OBJSUF)=.d)
endif

#############################################################
������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/cints/LIBS.h��������������������������������������������������������0000644�0013352�0000144�00000000341�07712517542�020033� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������libSCcints.LIBSUF
#include 
#include 
#include 
#include 
#include 
#include 

�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/cints/cartit.h������������������������������������������������������0000644�0013352�0000144�00000004325�07620332024�020562� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// cartit.h
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_cints_cartit_h
#define _chemistry_qc_cints_cartit_h

#include 

namespace sc {

class CartesianIterCints : public CartesianIter {
  int *avec, *bvec, *cvec;

  public:
    CartesianIterCints(int l) : CartesianIter(l) {}

    void start() {
      bfn_=b_=c_=0;
      a_=l_;
    }

    void next() {
      if (c_ < l_ - a_) {
	b_--;
	c_++;
      }
      else {
	a_--;
	c_ = 0;
	b_ = l_ - a_;
      }
      bfn_++;
    }
    
    operator int() {
      return (a_ >= 0);
    }
};

class RedundantCartesianIterCints : public RedundantCartesianIter {
  public:
    RedundantCartesianIterCints(int l) : RedundantCartesianIter(l) {}

    int bfn() {
      int i = a();
      int am = l();
      if (am == i)
	return 0;
      else {
	int j = b();
	int c = am - i;
	return ((((c+1)*c)>>1)+c-j);
      }
    }
};

class RedundantCartesianSubIterCints : public RedundantCartesianSubIter {
  public:
    RedundantCartesianSubIterCints(int l) : RedundantCartesianSubIter(l) {}

    int bfn() {
      int i = a();
      int am = l();
      if (am == i)
	return 0;
      else {
	int j = b();
	int c = am - i;
	return ((((c+1)*c)>>1)+c-j);
      }
    }
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/cints/cints.cc������������������������������������������������������0000644�0013352�0000144�00000023345�10070147331�020553� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// cints.cc
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

inline void fail()
{
  ExEnv::errn() << scprintf("failing module:\n%s",__FILE__) << endl;
  abort();
}

static ClassDesc IntegralCints_cd(
  typeid(IntegralCints),"IntegralCints",1,"public Integral",
  0, create, create);

IntegralCints::IntegralCints(const Ref &b1,
			     const Ref &b2,
			     const Ref &b3,
			     const Ref &b4):
  Integral(b1,b2,b3,b4)
{
  initialize_transforms();
}

IntegralCints::IntegralCints(StateIn& s) :
  Integral(s)
{
  initialize_transforms();
}

IntegralCints::IntegralCints(const Ref& k) :
  Integral(k)
{
  initialize_transforms();
}

void
IntegralCints::save_data_state(StateOut& s)
{
  Integral::save_data_state(s);
}

IntegralCints::~IntegralCints()
{
  free_transforms();
}

Integral*
IntegralCints::clone()
{
  return new IntegralCints;
}

size_t
IntegralCints::storage_required_eri(const Ref &b1,
				    const Ref &b2,
				    const Ref &b3,
				    const Ref &b4)
{
  return EriCints::storage_required(b1,b2,b3,b4);
}

size_t
IntegralCints::storage_required_grt(const Ref &b1,
				    const Ref &b2,
				    const Ref &b3,
				    const Ref &b4)
{
  return GRTCints::storage_required(b1,b2,b3,b4);
}

CartesianIter *
IntegralCints::new_cartesian_iter(int l)
{
  return new CartesianIterCints(l);
}

RedundantCartesianIter *
IntegralCints::new_redundant_cartesian_iter(int l)
{
  return new RedundantCartesianIterCints(l);
}

RedundantCartesianSubIter *
IntegralCints::new_redundant_cartesian_sub_iter(int l)
{
  return new RedundantCartesianSubIterCints(l);
}

SphericalTransformIter *
IntegralCints::new_spherical_transform_iter(int l, int inv, int subl)
{
  if (l>maxl_ || l<0) {
      ExEnv::errn() << "IntegralCints::new_spherical_transform_iter: bad l" << endl;
      abort();
    }
  if (subl == -1) subl = l;
  if (subl < 0 || subl > l || (l-subl)%2 != 0) {
      ExEnv::errn() << "IntegralCints::new_spherical_transform_iter: bad subl" << endl;
      abort();
    }
  if (inv) {
      return new SphericalTransformIter(ist_[l][(l-subl)/2]);
    }
  return new SphericalTransformIter(st_[l][(l-subl)/2]);
}

const SphericalTransform *
IntegralCints::spherical_transform(int l, int inv, int subl)
{
  if (l>maxl_ || l<0) {
      ExEnv::errn() << "IntegralCints::spherical_transform_iter: bad l" << endl;
      abort();
    }
  if (subl == -1) subl = l;
  if (subl < 0 || subl > l || (l-subl)%2 != 0) {
      ExEnv::errn() << "IntegralCints::spherical_transform_iter: bad subl" << endl;
      abort();
    }
  if (inv) {
      return ist_[l][(l-subl)/2];
    }
  return st_[l][(l-subl)/2];
}

Ref
IntegralCints::overlap()
{
  return new OneBodyIntCints(this, bs1_, bs2_, &Int1eCints::overlap);
}

Ref
IntegralCints::kinetic()
{
  return new OneBodyIntCints(this, bs1_, bs2_, &Int1eCints::kinetic);
}

Ref
IntegralCints::nuclear()
{
  return new OneBodyIntCints(this, bs1_, bs2_, &Int1eCints::nuclear);
}

Ref
IntegralCints::hcore()
{
  return new OneBodyIntCints(this, bs1_, bs2_, &Int1eCints::hcore);
}

Ref
IntegralCints::point_charge(const Ref& dat)
{
  ExEnv::errn() << scprintf("IntegralCints::point_charge() is not yet implemented.\n");
  ExEnv::errn() << scprintf("Try using the IntegralV3 factory instead.\n");
  fail();
  return 0;
  //  return new PointChargeIntV3(this, bs1_, bs2_, dat);
}

Ref
IntegralCints::efield_dot_vector(const Ref&dat)
{
  ExEnv::errn() << scprintf("IntegralCints::efield_dot_vector() is not yet implemented.\n");
  ExEnv::errn() << scprintf("Try using the IntegralV3 factory instead.\n");
  fail();
  return 0;
  //  return new EfieldDotVectorIntV3(this, bs1_, bs2_, dat);
}

Ref
IntegralCints::dipole(const Ref& dat)
{
  Ref dipoleint = new OneBodyIntCints(this, bs1_, bs2_, &Int1eCints::edipole);
  dipoleint->set_multipole_origin(dat);
  return dipoleint;
}

Ref
IntegralCints::quadrupole(const Ref& dat)
{
  Ref quadint = new OneBodyIntCints(this, bs1_, bs2_, &Int1eCints::equadrupole);
  quadint->set_multipole_origin(dat);
  return quadint;
}

Ref
IntegralCints::overlap_deriv()
{
  ExEnv::errn() << scprintf("IntegralCints::overlap_deriv() is not yet implemented.\n");
  ExEnv::errn() << scprintf("Try using the IntegralV3 factory instead.\n");
  fail();
  return 0;
  //  return new OneBodyDerivIntV3(this, bs1_, bs2_, &Int1eV3::overlap_1der);
}

Ref
IntegralCints::kinetic_deriv()
{
  ExEnv::errn() << scprintf("IntegralCints::kinetic_deriv() is not yet implemented.\n");
  ExEnv::errn() << scprintf("Try using the IntegralV3 factory instead.\n");
  fail();
  return 0;
  //  return new OneBodyDerivIntV3(this, bs1_, bs2_, &Int1eV3::kinetic_1der);
}

Ref
IntegralCints::nuclear_deriv()
{
  ExEnv::errn() << scprintf("IntegralCints::nuclear_deriv() is not yet implemented.\n");
  ExEnv::errn() << scprintf("Try using the IntegralV3 factory instead.\n");
  fail();
  return 0;
  //  return new OneBodyDerivIntV3(this, bs1_, bs2_, &Int1eV3::nuclear_1der);
}

Ref
IntegralCints::hcore_deriv()
{
  ExEnv::errn() << scprintf("IntegralCints::hcore_deriv() is not yet implemented.\n");
  ExEnv::errn() << scprintf("Try using the IntegralV3 factory instead.\n");
  fail();
  return 0;
  //  return new OneBodyDerivIntV3(this, bs1_, bs2_, &Int1eV3::hcore_1der);
}

Ref
IntegralCints::electron_repulsion()
{
  return new TwoBodyIntCints(this, bs1_, bs2_, bs3_, bs4_, storage_, erieval);
}

Ref
IntegralCints::electron_repulsion_deriv()
{
  ExEnv::errn() << scprintf("IntegralCints::electron_repulsion_deriv() is not yet implemented.\n");
  ExEnv::errn() << scprintf("Try using the IntegralV3 factory instead.\n");
  fail();
  return 0;
}

Ref
IntegralCints::grt()
{
  return new TwoBodyIntCints(this, bs1_, bs2_, bs3_, bs4_, storage_, grteval);
}

void
IntegralCints::set_basis(const Ref &b1,
			 const Ref &b2,
			 const Ref &b3,
			 const Ref &b4)
{
  free_transforms();
  Integral::set_basis(b1,b2,b3,b4);
  check_fullgencon();
  initialize_transforms();
}

void
IntegralCints::free_transforms()
{
  int i,j;
  for (i=0; i<=maxl_; i++) {
      for (j=0; j<=i/2; j++) {
          delete st_[i][j];
          delete ist_[i][j];
        }
      delete[] st_[i];
      delete[] ist_[i];
    }
  if (maxl_ >= 0) {
    delete[] st_;
    delete[] ist_;
  }
  st_ = NULL;
  ist_ = NULL;
}

void
IntegralCints::initialize_transforms()
{
  maxl_ = -1;
  int maxam;
  maxam = bs1_.nonnull()?bs1_->max_angular_momentum():-1;
  if (maxl_ < maxam) maxl_ = maxam;
  maxam = bs2_.nonnull()?bs2_->max_angular_momentum():-1;
  if (maxl_ < maxam) maxl_ = maxam;
  maxam = bs3_.nonnull()?bs3_->max_angular_momentum():-1;
  if (maxl_ < maxam) maxl_ = maxam;
  maxam = bs4_.nonnull()?bs4_->max_angular_momentum():-1;
  if (maxl_ < maxam) maxl_ = maxam;

  if (maxl_ >= 0) {
    st_ = new SphericalTransformCints**[maxl_+1];
    ist_ = new ISphericalTransformCints**[maxl_+1];;
    int i,j;
    for (i=0; i<=maxl_; i++) {
      st_[i] = new SphericalTransformCints*[i/2+1];
      ist_[i] = new ISphericalTransformCints*[i/2+1];
      for (j=0; j<=i/2; j++) {
        st_[i][j] = new SphericalTransformCints(i,i-2*j);
        ist_[i][j] = new ISphericalTransformCints(i,i-2*j);
      }
    }
  }
  else {
    st_ = NULL;
    ist_ = NULL;
  }
}


static bool has_fullgencon(const Ref&);

void
IntegralCints::check_fullgencon() const
{
  if ( has_fullgencon(bs1_) ||
       has_fullgencon(bs2_) ||
       has_fullgencon(bs3_) ||
       has_fullgencon(bs4_) ) {
      throw std::runtime_error("IntegralCints cannot handle basis sets with fully general contractions yet, try IntegralV3 instead");
  }
}

bool
has_fullgencon(const Ref& bs)
{
  bool has_it = false;
  int nshell = bs->nshell();
  for(int i=0; ishell(i);
    int minam = shell.min_am();
    int maxam = shell.max_am();
    if (minam != maxam)
      has_it = true;
  }

  return has_it;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/cints/cints.h�������������������������������������������������������0000644�0013352�0000144�00000007655�07620533052�020431� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// cints.h
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

// these provide integrals using the CINTS/libint routines

#ifndef _chemistry_qc_cints_cints_h
#define _chemistry_qc_cints_cints_h

#include 

namespace sc {

class SphericalTransformCints;
class ISphericalTransformCints;

/** IntegralCints computes integrals between Gaussian basis functions. */
class IntegralCints : public Integral {
  private:
    int maxl_;
    SphericalTransformCints ***st_;
    ISphericalTransformCints ***ist_;

    void free_transforms();
    void initialize_transforms();

    // Check if fully general contractions are present in any of the basis sets
    void check_fullgencon() const;

  public:
    IntegralCints(const Ref &b1=0,
		  const Ref &b2=0,
		  const Ref &b3=0,
		  const Ref &b4=0);
    IntegralCints(StateIn&);
    IntegralCints(const Ref&);
    ~IntegralCints();

    void save_data_state(StateOut&);

    Integral* clone();
    
    size_t storage_required_eri(const Ref &b1,
				const Ref &b2 = 0,
				const Ref &b3 = 0,
				const Ref &b4 = 0);
    size_t storage_required_grt(const Ref &b1,
				const Ref &b2 = 0,
				const Ref &b3 = 0,
				const Ref &b4 = 0);
    
    CartesianIter * new_cartesian_iter(int);
    RedundantCartesianIter * new_redundant_cartesian_iter(int);
    RedundantCartesianSubIter * new_redundant_cartesian_sub_iter(int);
    SphericalTransformIter * new_spherical_transform_iter(int l,
                                                          int inv=0,
                                                          int subl=-1);
    const SphericalTransform * spherical_transform(int l,
                                                   int inv=0, int subl=-1);
    
    Ref overlap();

    Ref kinetic();

    Ref point_charge(const Ref& =0);

    Ref nuclear();

    Ref hcore();

    Ref efield_dot_vector(const Ref& =0);

    Ref dipole(const Ref& =0);

    Ref quadrupole(const Ref& =0);

    Ref overlap_deriv();
                                     
    Ref kinetic_deriv();
                                     
    Ref nuclear_deriv();
                                     
    Ref hcore_deriv();
                                     
    Ref electron_repulsion();

    Ref grt();

    Ref electron_repulsion_deriv();

    void set_basis(const Ref &b1,
                   const Ref &b2 = 0,
                   const Ref &b3 = 0,
                   const Ref &b4 = 0);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�����������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/cints/cintstest.cc��������������������������������������������������0000644�0013352�0000144�00000130472�07714047267�021475� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// cintstest.cc
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 


using namespace std;
using namespace sc;

#define CINTS

void compare_1e_cints_vs_v3(Ref& obcints, Ref& obv3);
void compare_2e_cints_vs_v3(Ref& tbcints, Ref& tbv3);
void compare_2e_puream_cints_vs_v3(Ref& tbcints, Ref& tbv3);
void compare_2e_bufsum_cints_vs_v3(Ref& tbcints, Ref& tbv3);
void compare_2e_unique_bufsum_cints_vs_v3(Ref& tbcints, Ref& tbv3);
void print_grt_ints(Ref& tbcints);
void compare_2e_permute(Ref& cints);
void test_int_shell_1e(const Ref&, const Ref &int1ev3,
                       void (Int1eV3::*int_shell_1e)(int,int),
                       int permute);
void test_3_center(const Ref&, const Ref &);
void test_4_center(const Ref& keyval, const Ref &int2ev3);
void test_4der_center(const Ref&, const Ref &int2ev3);

#define maxint 9

void
testint(const Ref& in)
{
  if (in.null()) {
      cout << "null integral generator" << endl;
      abort();
    }
}

void
testint(const Ref& in)
{
  if (in.null()) {
      cout << "null integral generator" << endl;
      abort();
    }
}

void
testint(const Ref& in)
{
  if (in.null()) {
      cout << "null integral generator" << endl;
      abort();
    }
}

void
testint(const Ref& in)
{
  if (in.null()) {
      cout << "null integral generator" << endl;
      abort();
    }
}

/*void
do_bounds_stats(const Ref& keyval,
                const Ref &int2ev3)
{
  int i,j;
  int nshell = int2ev3->basis()->nshell();
  int eps = -10;
  int *nonzero = new int[nshell];
  for (i=0; ierep_4bound(i,j,-1,-1) > eps) {
              nonzero[i]++;
            }
        }
    }
  for (i=0; ibasis()->shell_to_center(i);
      int npq = (i*(i+1))/2;
      cout<eps=%4d npq>eps/nsh=%9.4f /nat=%9.4f",
                     i, natom, npq, nonzero[i], double(nonzero[i])/i,
                     double(nonzero[i])/natom)
          << endl;
    }
  delete[] nonzero;
}
*/

int main(int argc, char **argv)
{
  int ii, i,j,k,l,m,n;

  Ref msg = MessageGrp::initial_messagegrp(argc,argv);
  if (msg.null()) msg = new ProcMessageGrp();
  MessageGrp::set_default_messagegrp(msg);

  Ref tim = new ParallelRegionTimer(msg,"cintstest", 1, 1);

  char *infile = new char[strlen(SRCDIR)+strlen("/cintstest.in")+1];
  sprintf(infile,SRCDIR "/cintstest.in");
  if (argc == 2) {
    infile = argv[1];
    }

  Ref pkv(new ParsedKeyVal(infile));
  Ref tkeyval(new PrefixKeyVal(":test", pkv));

  Ref basis = require_dynamic_cast(
    tkeyval->describedclassvalue("basis").pointer(),"main\n");
  Ref mol = basis->molecule();

  int tproc = tkeyval->intvalue("test_processor");
  if (tproc >= msg->n()) tproc = 0;
  int me = msg->me();

  if (me == tproc) cout << "testing on processor " << tproc << endl;

  int storage = tkeyval->intvalue("storage");
  cout << "storage = " << storage << endl;
  /*  Ref intgrlv3 = new IntegralV3(basis,basis,basis,basis);
  Ref int1ev3 = new Int1eV3(intgrlv3.pointer(),basis,basis,1);
  Ref int2ev3 = new Int2eV3(intgrlv3.pointer(),basis,basis,basis,basis,
                                   1, storage);
  

  int permute = tkeyval->booleanvalue("permute");
  tim->enter("overlap");
  if (me == tproc && tkeyval->booleanvalue("overlap")) {
      cout << scprintf("testing overlap:\n");
      test_int_shell_1e(tkeyval, int1ev3, &Int1eV3::overlap, permute);
    }
  tim->change("kinetic");
  if (me == tproc && tkeyval->booleanvalue("kinetic")) {
      cout << scprintf("testing kinetic:\n");
      test_int_shell_1e(tkeyval, int1ev3, &Int1eV3::kinetic, permute);
    }
  tim->change("hcore");
  if (me == tproc && tkeyval->booleanvalue("hcore")) {
      cout << scprintf("testing hcore:\n");
      test_int_shell_1e(tkeyval, int1ev3, &Int1eV3::hcore, permute);
    }
  tim->change("nuclear");
  if (me == tproc && tkeyval->booleanvalue("nuclear")) {
      cout << scprintf("testing nuclear:\n");
      test_int_shell_1e(tkeyval, int1ev3, &Int1eV3::nuclear, permute);
    }
  tim->change("3 center");
  if (me == tproc && tkeyval->booleanvalue("3")) {
      test_3_center(tkeyval, int2ev3);
    }
  tim->change("4 center");
  if (me == tproc && tkeyval->booleanvalue("4")) {
      test_4_center(tkeyval, int2ev3);
    }
  tim->change("4 center der");
  if (me == tproc && tkeyval->booleanvalue("4der")) {
      test_4der_center(tkeyval, int2ev3);
    }
  tim->change("bound stats");
  if (me == tproc && tkeyval->booleanvalue("boundstats")) {
      do_bounds_stats(tkeyval, int2ev3);
    }

    tim->change("IntegralV3");*/

  tim->enter("Integral");
  Ref integral = new IntegralV3(basis);
#ifdef CINTS
  Ref integralcints = new IntegralCints(basis);
#endif

  Ref overlapv3 = integral->overlap();
  Ref kineticv3 = integral->kinetic();
  Ref nuclearv3 = integral->nuclear();
  Ref hcorev3 = integral->hcore();

#ifdef CINTS
  Ref overlapcints = integralcints->overlap();
  testint(overlapcints);
  Ref kineticcints = integralcints->kinetic();
  testint(kineticcints);
  Ref nuclearcints = integralcints->nuclear();
  testint(nuclearcints);
  Ref hcorecints = integralcints->hcore();
  testint(hcorecints);
#endif

  Ref erepv3 = integral->electron_repulsion();

#ifdef CINTS
  int storage_needed = integralcints->storage_required_eri(basis);
  cout << scprintf("Need %d bytes to create EriCints\n",storage_needed);
  Ref erepcints = integralcints->electron_repulsion();
  testint(erepcints);
  storage_needed = integralcints->storage_required_grt(basis);
  cout << scprintf("Need %d bytes to create GRTCints\n",storage_needed);
  Ref grtcints = integralcints->grt();
  testint(grtcints);
#endif
  tim->exit();

  // Test iterators
  /*  CartesianIterCints citer(3);
  cout << "Cartesian f-shell:" << endl;
  for ( citer.start(); int(citer) ; citer.next() )
    cout << "nx = " << citer.a() << " ny = " << citer.b() << " nz = " << citer.c() << endl;
  RedundantCartesianIterCints rciter(3);
  cout << "Redundant Cartesian f-shell:" << endl;
  for ( rciter.start(); int(rciter) ; rciter.next() )
    cout << "nx = " << rciter.a() << " ny = " << rciter.b() << " nz = " << rciter.c() << endl;
  */

  //cout << "Testing Cints' overlap integrals against IntV3's" << endl;
  //  compare_1e_cints_vs_v3(overlapcints,overlapv3);
  //cout << "Testing Cints' kinetic energy integrals against IntV3's" << endl;
  //compare_1e_cints_vs_v3(kineticcints,kineticv3);
  //cout << "Testing Cints' nuclear attraction integrals against IntV3's" << endl;
  //compare_1e_cints_vs_v3(nuclearcints,nuclearv3);
  //cout << "Testing Cints' core hamiltonian integrals against IntV3's" << endl;
  //compare_1e_cints_vs_v3(hcorecints,hcorev3);

  //  compare_2e_permute(integralcints);

  cout << "Testing Cints' ERIs against IntV3's" << endl;
  compare_2e_cints_vs_v3(erepcints,erepv3);
  //compare_2e_puream_cints_vs_v3(erepcints,erepv3);
  cout << "Testing Cints' ERIs (from GRTCints) against IntV3's" << endl;
  compare_2e_cints_vs_v3(grtcints,erepv3);

#ifdef CINTS
  cout << "Testing sums of Cints' ERIs against IntV3's" << endl;
  compare_2e_bufsum_cints_vs_v3(erepcints,erepv3);
  cout << "Testing sums of Cints' ERIs (from GRTCints) against IntV3's" << endl;
  compare_2e_bufsum_cints_vs_v3(grtcints,erepv3);

  cout << "Testing sums of unique Cints' ERIs against IntV3's" << endl;
  erepcints->set_redundant(0);
  erepv3->set_redundant(0);
  grtcints->set_redundant(0);
  compare_2e_unique_bufsum_cints_vs_v3(erepcints,erepv3);
  cout << "Testing sums of unique Cints' ERIs (from GRTCints) against IntV3's" << endl;
  compare_2e_unique_bufsum_cints_vs_v3(grtcints,erepv3);

  cout << "Printing GRT integrals" << endl;
  print_grt_ints(grtcints);
#endif

  //  tim->print();
  return 0;
}

void
compare_1e_cints_vs_v3(Ref& obcints, Ref& obv3)
{
  Ref basis = obcints->basis();
  for (int sh1=4; sh1nshell(); sh1++)
    for (int sh2=0; sh2nshell(); sh2++) {
      int nbf2 = basis->shell(sh2).nfunction();
      obv3->compute_shell(sh1,sh2);
      obcints->compute_shell(sh1,sh2);
      const double *buffercints = obcints->buffer();
      const double *bufferv3 = obv3->buffer();

      int bf1_offset = 0;
      for (int gc1=0; gc1shell(sh1).ncontraction(); gc1++) {
	int am1 = basis->shell(sh1).am(gc1);
	CartesianIterCints citer1(am1);
	CartesianIterV3 iter1(am1);
	for ( citer1.start(); int(citer1) ; citer1.next() ) {
	  int bf1cints = bf1_offset + citer1.bfn();
	  int bf1v3;
	  for( iter1.start(); int(iter1) ; iter1.next() ) {
	    if (iter1.a() == citer1.a() &&
		iter1.b() == citer1.b() &&
		iter1.c() == citer1.c()) {
	      bf1v3 = bf1_offset + iter1.bfn();
	      break;
	    }
	  }

	  int bf2_offset = 0;
	  for (int gc2=0; gc2shell(sh2).ncontraction(); gc2++) {
	    int am2 = basis->shell(sh2).am(gc2);
	    CartesianIterCints citer2(am2);
	    CartesianIterV3 iter2(am2);
	    
	    for ( citer2.start(); int(citer2) ; citer2.next() ) {
	      int bf2cints = bf2_offset + citer2.bfn();
	      int bf2v3;
	      for( iter2.start(); int(iter2) ; iter2.next() ) {
		if (iter2.a() == citer2.a() &&
		    iter2.b() == citer2.b() &&
		    iter2.c() == citer2.c()) {
		  bf2v3 = bf2_offset + iter2.bfn();
		  break;
		}
	      }
	      
	      double valuecints = buffercints[bf1cints*nbf2 + bf2cints];
	      double valuev3 = bufferv3[bf1v3*nbf2 + bf2v3];
	      if (fabs(valuecints-valuev3) > 1E-13) {
		cout << scprintf("Discrepancy in OEInt(sh1 = %d, sh2 = %d)\n",sh1,sh2);
		cout << scprintf("bf1 = %d   bf2 = %d  OEIntegral(cints) = %20.15lf\n",bf1cints,bf2cints,valuecints);
		cout << scprintf("bf1 = %d   bf2 = %d  OEIntegral(V3)    = %20.15lf\n\n",bf1v3,bf2v3,valuev3);
	      }
	    }
	    bf2_offset += basis->shell(sh2).nfunction(gc2);
	  }
	}
	bf1_offset += basis->shell(sh1).nfunction(gc1);
      }
    }
}

void
compare_2e_cints_vs_v3(Ref& tbcints, Ref& tbv3)
{
  const double *buffercints = tbcints->buffer();
  const double *bufferv3 = tbv3->buffer();

  Ref basis = tbcints->basis();
  for (int sh1=0; sh1nshell(); sh1++)
    for (int sh2=0; sh2nshell(); sh2++)
      for (int sh3=0; sh3nshell(); sh3++)
	for (int sh4=0; sh4nshell(); sh4++)
	  {
	    //sh1=0;sh2=0;sh3=8;sh4=3;
	    //cout << scprintf("Computing TEInt(sh1 = %d, sh2 = %d, sh3 = %d, sh4 = %d)\n",sh1,sh2,sh3,sh4);
	    tbv3->compute_shell(sh1,sh2,sh3,sh4);
	    tbcints->compute_shell(sh1,sh2,sh3,sh4);

	    int nbf2 = basis->shell(sh2).nfunction();
	    int nbf3 = basis->shell(sh3).nfunction();
	    int nbf4 = basis->shell(sh4).nfunction();

	    int bf1_offset = 0;
	    for(int gc1=0;gc1shell(sh1).ncontraction(); gc1++) {
	      int am1 = basis->shell(sh1).am(gc1);
	      CartesianIterCints citer1(am1);
	      CartesianIterV3 iter1(am1);
	      for ( citer1.start(); int(citer1) ; citer1.next() ) {
		int bf1cints = citer1.bfn();
		int bf1v3;
		for( iter1.start(); int(iter1) ; iter1.next() ) {
		  if (iter1.a() == citer1.a() &&
		      iter1.b() == citer1.b() &&
		      iter1.c() == citer1.c()) {
		    bf1v3 = iter1.bfn();
		    break;
		  }
		}
		bf1cints += bf1_offset;
		bf1v3 += bf1_offset;
	      
		int bf2_offset = 0;
		for(int gc2=0;gc2shell(sh2).ncontraction(); gc2++) {
		  int am2 = basis->shell(sh2).am(gc2);
		  CartesianIterCints citer2(am2);
		  CartesianIterV3 iter2(am2);
		  for ( citer2.start(); int(citer2) ; citer2.next() ) {
		    int bf2cints = citer2.bfn();
		    int bf2v3;
		    for( iter2.start(); int(iter2) ; iter2.next() ) {
		      if (iter2.a() == citer2.a() &&
			  iter2.b() == citer2.b() &&
			  iter2.c() == citer2.c()) {
			bf2v3 = iter2.bfn();
			break;
		      }
		    }
		    bf2cints += bf2_offset;
		    bf2v3 += bf2_offset;
		    
		    int bf3_offset = 0;
		    for(int gc3=0;gc3shell(sh3).ncontraction(); gc3++) {
		      int am3 = basis->shell(sh3).am(gc3);
		      CartesianIterCints citer3(am3);
		      CartesianIterV3 iter3(am3);
		      for ( citer3.start(); int(citer3) ; citer3.next() ) {
			int bf3cints = citer3.bfn();
			int bf3v3;
			for( iter3.start(); int(iter3) ; iter3.next() ) {
			  if (iter3.a() == citer3.a() &&
			      iter3.b() == citer3.b() &&
			      iter3.c() == citer3.c()) {
			    bf3v3 = iter3.bfn();
			    break;
			  }
			}
			bf3cints += bf3_offset;
			bf3v3 += bf3_offset;
			    
			int bf4_offset = 0;
			for(int gc4=0;gc4shell(sh4).ncontraction(); gc4++) {
			  int am4 = basis->shell(sh4).am(gc4);
			  CartesianIterCints citer4(am4);
			  CartesianIterV3 iter4(am4);
			  for ( citer4.start(); int(citer4) ; citer4.next() ) {
			    int bf4cints = citer4.bfn();
			    int bf4v3;
			    for( iter4.start(); int(iter4) ; iter4.next() ) {
			      if (iter4.a() == citer4.a() &&
				  iter4.b() == citer4.b() &&
				  iter4.c() == citer4.c()) {
				bf4v3 = iter4.bfn();
				break;
			      }
			    }
			    bf4cints += bf4_offset;
			    bf4v3 += bf4_offset;
		
			    double valuecints = buffercints[((bf1cints*nbf2 + bf2cints)*nbf3 + bf3cints)*nbf4 + bf4cints];
			    double valuev3 = bufferv3[((bf1v3*nbf2 + bf2v3)*nbf3 + bf3v3)*nbf4 + bf4v3];
			    if (fabs(valuecints-valuev3) > 1E-12) {
			      cout << scprintf("Discrepancy in TEInt(sh1 = %d, sh2 = %d, sh3 = %d, sh4 = %d)\n",sh1,sh2,sh3,sh4);
			      cout << scprintf("bf1 = %d  bf2 = %d  bf3 = %d  bf4 = %d  TEIntegral(cints) = %20.15lf\n",
					       bf1cints,bf2cints,bf3cints,bf4cints,valuecints);
			      cout << scprintf("bf1 = %d  bf2 = %d  bf3 = %d  bf4 = %d  TEIntegral(V3)    = %20.15lf\n\n",
					       bf1v3,bf2v3,bf3v3,bf4v3,valuev3);
			    }
			  }
			  bf4_offset+=basis->shell(sh4).nfunction(gc4);
			}
		      }
		      bf3_offset+=basis->shell(sh3).nfunction(gc3);
		    }
		  }
		  bf2_offset+=basis->shell(sh2).nfunction(gc2);
		}
	      }
	      bf1_offset+=basis->shell(sh1).nfunction(gc1);
	    }
	    //return;
	  }
}


void
compare_2e_puream_cints_vs_v3(Ref& tbcints, Ref& tbv3)
{
  const double *buffercints = tbcints->buffer();
  const double *bufferv3 = tbv3->buffer();

  Ref basis = tbcints->basis();
  for (int sh1=0; sh1nshell(); sh1++)
    for (int sh2=0; sh2nshell(); sh2++)
      for (int sh3=0; sh3nshell(); sh3++)
	for (int sh4=0; sh4nshell(); sh4++)
	  {
	    //	    	    	    sh1 = 0; sh2 = 0; sh3 = 6; sh4 = 13;
			    /*	    if ( !((basis->shell(sh1).has_pure() || basis->shell(sh1).max_am()==0) &&
		   (basis->shell(sh2).has_pure() || basis->shell(sh2).max_am()==0) &&
		   (basis->shell(sh3).has_pure() || basis->shell(sh3).max_am()==0) &&
		   (basis->shell(sh4).has_pure() || basis->shell(sh4).max_am()==0)) )
		   continue;*/
	    tbcints->compute_shell(sh1,sh2,sh3,sh4);
	    tbv3->compute_shell(sh1,sh2,sh3,sh4);

	    int nbf1 = basis->shell(sh1).nfunction();
	    int nbf2 = basis->shell(sh2).nfunction();
	    int nbf3 = basis->shell(sh3).nfunction();
	    int nbf4 = basis->shell(sh4).nfunction();

	    	    cout << scprintf("Computing TEInt(sh1 = %d, sh2 = %d, sh3 = %d, sh4 = %d)\n",sh1,sh2,sh3,sh4);
	    	    cout << scprintf("size = %d\n",nbf1*nbf2*nbf3*nbf4);
	    for(int ijkl=0;ijkl 1E-13) {
		cout << scprintf("Discrepancy in TEInt(sh1 = %d, sh2 = %d, sh3 = %d, sh4 = %d)\n",sh1,sh2,sh3,sh4);
		cout << scprintf("1234 = %d TEIntegral(cints) = %20.15lf\n",
				 ijkl,valuecints);
		cout << scprintf("TEIntegral(V3)    = %20.15lf\n\n",
				 valuev3);
	      }
	    }
	    //  	    	    return;
	  }
}


void
compare_2e_bufsum_cints_vs_v3(Ref& tbcints, Ref& tbv3)
{
  Ref basis = tbcints->basis();
  const double *buffercints = tbcints->buffer();
  const double *bufferv3 = tbv3->buffer();

  for (int sh1=0; sh1nshell(); sh1++)
    for (int sh2=0; sh2nshell(); sh2++)
      for (int sh3=0; sh3nshell(); sh3++)
	for (int sh4=0; sh4nshell(); sh4++)
	  {
	    //	    sh1=12;sh2=12;sh3=12;sh4=12;
	    tbcints->compute_shell(sh1,sh2,sh3,sh4);
	    tbv3->compute_shell(sh1,sh2,sh3,sh4);

	    int nbf1 = basis->shell(sh1).nfunction();
	    int nbf2 = basis->shell(sh2).nfunction();
	    int nbf3 = basis->shell(sh3).nfunction();
	    int nbf4 = basis->shell(sh4).nfunction();
	    
	    double sum_cints = 0.0;
	    double sum_v3 = 0.0;

	    int index = 0;
	    for (int i=0; i 1E-12) {
	      cout << scprintf("Discrepancy in TEInt(sh1 = %d, sh2 = %d, sh3 = %d, sh4 = %d)\n",sh1,sh2,sh3,sh4);
	      cout << scprintf("TEIntegralSum(cints) = %20.15lf\n",
			       sum_cints);
	      cout << scprintf("TEIntegralSum(V3)    = %20.15lf\n\n",
			       sum_v3);
	    }
	    //return;
	  }
}

void
compare_2e_unique_bufsum_cints_vs_v3(Ref& tbcints, Ref& tbv3)
{
  Ref basis = tbcints->basis();
  const double *buffercints = tbcints->buffer();
  const double *bufferv3 = tbv3->buffer();

  for (int sh1=0; sh1nshell(); sh1++)
    for (int sh2=0; sh2<=sh1; sh2++)
      for (int sh3=0; sh3<=sh1; sh3++)
	for (int sh4=0; sh4 <= ((sh1==sh3) ? sh2 : sh3) ; sh4++)
	  {
	    tbcints->compute_shell(sh1,sh2,sh3,sh4);
	    tbv3->compute_shell(sh1,sh2,sh3,sh4);

	    int nbf1 = basis->shell(sh1).nfunction();
	    int nbf2 = basis->shell(sh2).nfunction();
	    int nbf3 = basis->shell(sh3).nfunction();
	    int nbf4 = basis->shell(sh4).nfunction();
	    
	    double sum_cints = 0.0;
	    double sum_v3 = 0.0;

	    int e12 = (sh1 == sh2) ? 1 : 0;
	    int e34 = (sh3 == sh4) ? 1 : 0;
	    int e13e24 = (((sh1 == sh3)&&(sh2==sh4))||((sh1==sh4)&&(sh2==sh3))) ? 1 : 0;

	    int index = 0;
	    for (int i=0; i 1E-12) {
	      cout << scprintf("Discrepancy in TEInt(sh1 = %d, sh2 = %d, sh3 = %d, sh4 = %d)\n",sh1,sh2,sh3,sh4);
	      cout << scprintf("TEIntegralSum(cints) = %20.15lf\n",
			       sum_cints);
	      cout << scprintf("TEIntegralSum(V3)    = %20.15lf\n\n",
			       sum_v3);
	    }
	  }
}

void
print_grt_ints(Ref& tbcints)
{
  Ref basis = tbcints->basis();
  const double *buffer[4];
  buffer[0] = tbcints->buffer(TwoBodyInt::eri);
  buffer[1] = tbcints->buffer(TwoBodyInt::r12);
  buffer[2] = tbcints->buffer(TwoBodyInt::r12t1);
  buffer[3] = tbcints->buffer(TwoBodyInt::r12t2);
  char teout_filename[] = "teout0.dat";
  FILE *teout[4];

  for(int te_type=0;te_type<4;te_type++) {
    teout_filename[5] = te_type + '0';
    teout[te_type] = fopen(teout_filename,"w");
  }

  for (int ush1=0; ush1nshell(); ush1++)
    for (int ush2=0; ush2<=ush1; ush2++)
      for (int ush3=0; ush3<=ush2; ush3++)
	for (int ush4=0; ush4 <=ush3 ; ush4++)
	  {
	    int S1[3], S2[3], S3[3], S4[4];
	    int num = 1;
	    S1[0] = ush1;
	    S2[0] = ush2;
	    S3[0] = ush3;
	    S4[0] = ush4;
	    if (ush1==ush2 && ush1==ush3 || ush2==ush3 && ush2==ush4)
	      num=1;
	    else if (ush1==ush3 || ush2==ush4) {
	      num = 2;
	      S1[1] = ush1;
	      S2[1] = ush3;
	      S3[1] = ush2;
	      S4[1] = ush4;
	    }
	    else if (ush2==ush3) {
	      num = 2;
	      S1[1] = ush1;
	      S2[1] = ush4;
	      S3[1] = ush2;
	      S4[1] = ush3;
	    }
	    else if (ush1==ush2 || ush3==ush4) {
	      num = 2;
	      S1[1] = ush1;
	      S2[1] = ush3;
	      S3[1] = ush2;
	      S4[1] = ush4;
	    }
	    else {
	      num = 3;
	      S1[1] = ush1;
	      S2[1] = ush3;
	      S3[1] = ush2;
	      S4[1] = ush4;
	      S1[2] = ush1;
	      S2[2] = ush4;
	      S3[2] = ush2;
	      S4[2] = ush3;
	    }
	      
	    for(int uq=0;uqcompute_shell(sh1,sh2,sh3,sh4);

	      int nbf1 = basis->shell(sh1).nfunction();
	      int nbf2 = basis->shell(sh2).nfunction();
	      int nbf3 = basis->shell(sh3).nfunction();
	      int nbf4 = basis->shell(sh4).nfunction();
	    
	      int e12 = (sh1 == sh2) ? 1 : 0;
	      int e34 = (sh3 == sh4) ? 1 : 0;
	      int e13e24 = (((sh1 == sh3)&&(sh2==sh4))||((sh1==sh4)&&(sh2==sh3))) ? 1 : 0;

	      int index = 0;
	      for (int i=0; i 1E-15) {
			fprintf(teout[0], "%5d%5d%5d%5d%20.10lf\n",
				basis->shell_to_function(sh1) + i+1, 
				basis->shell_to_function(sh2) + j+1, 
				basis->shell_to_function(sh3) + k+1, 
				basis->shell_to_function(sh4) + l+1, 
				integral);
		      }
		      integral = buffer[1][index];
		      if (fabs(integral) > 1E-15) {
			fprintf(teout[1], "%5d%5d%5d%5d%20.10lf\n",
				basis->shell_to_function(sh1) + i+1, 
				basis->shell_to_function(sh2) + j+1, 
				basis->shell_to_function(sh3) + k+1, 
				basis->shell_to_function(sh4) + l+1, 
				integral);
		      }
		      integral = buffer[2][index];
		      if (fabs(integral) > 1E-15) {
			fprintf(teout[2], "%5d%5d%5d%5d%20.10lf\n",
				basis->shell_to_function(sh1) + i+1, 
				basis->shell_to_function(sh2) + j+1, 
				basis->shell_to_function(sh3) + k+1, 
				basis->shell_to_function(sh4) + l+1, 
				integral);
		      }
		      integral = buffer[3][index];
		      if (fabs(integral) > 1E-15) {
			fprintf(teout[3], "%5d%5d%5d%5d%20.10lf\n",
				basis->shell_to_function(sh1) + i+1, 
				basis->shell_to_function(sh2) + j+1, 
				basis->shell_to_function(sh3) + k+1, 
				basis->shell_to_function(sh4) + l+1, 
				integral);
		      }
		      index++;
		    }
		  }
		}
	      }
	    }
	  }
  for(int te_type=0;te_type<4;te_type++)
    fclose(teout[te_type]);
}

void
compare_2e_permute(Ref& cints)
{
  Ref tb1 = cints->electron_repulsion();
  Ref tb2 = cints->electron_repulsion();
  Ref basis = tb1->basis();
  const double *buffer1 = tb1->buffer();
  const double *buffer2 = tb2->buffer();

  int sh1 = 0;
  int sh2 = 0;
  int sh3 = 4;
  int sh4 = 0;

  tb1->compute_shell(sh1,sh2,sh3,sh4);
  tb2->compute_shell(sh1,sh2,sh4,sh3);

  int nbf1 = basis->shell(sh1).nfunction();
  int nbf2 = basis->shell(sh2).nfunction();
  int nbf3 = basis->shell(sh3).nfunction();
  int nbf4 = basis->shell(sh4).nfunction();
	    
  for(int index = 0; index 1E-13)
    {
      cout << scprintf("Discrepancy in TEInt(sh1 = %d, sh2 = %d, sh3 = %d, sh4 = %d)\n",sh1,sh2,sh3,sh4);
      cout << scprintf("TEIntegral(cints1)    = %20.15lf\n",buffer1[index]);
      cout << scprintf("TEIntegral(cints2)    = %20.15lf\n\n",buffer2[index]);
    }
}


void
do_shell_test_1e(const Ref &int1ev3,
                 void (Int1eV3::*int_shell_1e)(int,int),
                 int permute, int i, int j, int na, int nb,
                 double *buf, double *pbuf)
{
  int ii = 0;
  int a;
  double *buffer = int1ev3->buffer();
  (int1ev3->*int_shell_1e)(i, j);
  for (a=0; a*int_shell_1e)(j, i);
  for (a=0; a 1.0e-13) {
              cout << scprintf("----- 1e perm failed:"
                               "<%d %d|%d %d>:"
                               " %18.14f != %18.14f "
                               "<%d %d|%d %d>\n",
                               i, a, j, b,
                               buf[ii],
                               pbuf[a + na*b],
                               j, b, i, a);
            }
          if (fabs(buf[ii]) > 1.0e-15) {
              cout << scprintf(" <(%d %d)|(%d %d)> = %15.11f\n",
                               i,a,j,b, buf[ii]);
            }
          ii++;
        }
    }
}

void
test_int_shell_1e(const Ref& keyval, const Ref &int1ev3,
                  void (Int1eV3::*int_shell_1e)(int,int),
                  int permute)
{
  int flags = 0;
  Ref basis = int1ev3->basis();
  int maxfunc = basis->max_nfunction_in_shell();
  int size = maxfunc * maxfunc;
  double *buf = new double[size];
  double *pbuf = new double[size];
  int nshell = int1ev3->basis()->nshell();

  for (int i=0; ishell(i).nfunction();
      for (int j=0; jshell(j).nfunction();
          do_shell_test_1e(int1ev3, int_shell_1e, permute,
                           i, j, na, nb, buf, pbuf);

        }
    }

  delete[] buf;
  delete[] pbuf;
}

void
test_3_center(const Ref& keyval, const Ref &int2ev3)
{
  int ii, i,j,k,l,m,n;

  int2ev3->set_redundant(1);
  int2ev3->set_permute(0);
  double *buffer = int2ev3->buffer();
  int nshell = int2ev3->basis()->nshell();

  for (i=0; ierep_2center(sh,sizes);
          ii = 0;
          for (k=0; k1.0e-15)
                      cout << scprintf(" ((%d %d)|(%d %d)) = %15.11f\n",
                                       sh[0],k,sh[1],l, buffer[ii]);
                  ii++;
                }
            }
        }
    }

  for (i=0; ierep_3center(sh,sizes);
              ii = 0;
              for (k=0; k1.0e-15)
                              cout << scprintf(
                                  " ((%d %d)|(%d %d)(%d %d)) = %15.11f\n",
                                  sh[0],k,sh[1],l,sh[2],n, buffer[ii]);
                          ii++;
                        }
                    }
                }
            }
        }
    }

}

void
init_shell_perm(const Ref &int2ev3, double *integrals,
                double buff[maxint][maxint][maxint][maxint],
                int sh[4], int sizes[4])
{
  int i, j, k, l;
  int oldp = int2ev3->permute();
  int2ev3->set_permute(0);
  int2ev3->erep(sh, sizes);
  int2ev3->set_permute(oldp);
  for (i=0; i &int2ev3, double *integrals,
                 double buff[maxint][maxint][maxint][maxint],
                 int sh[4], int sizes[4], int p0, int p1, int p2, int p3)
{
  int ip[4], p[4];
  int psizes[4];
  int psh[4];
  int index = 0;
  int i[4];
  p[0] = p0;
  p[1] = p1;
  p[2] = p2;
  p[3] = p3;
  ip[p0] = 0;
  ip[p1] = 1;
  ip[p2] = 2;
  ip[p3] = 3;
  psh[0] = sh[p0];
  psh[1] = sh[p1];
  psh[2] = sh[p2];
  psh[3] = sh[p3];
  int oldp = int2ev3->permute();
  int2ev3->set_permute(0);
  int2ev3->erep(psh, psizes);
  int2ev3->set_permute(oldp);
  for (i[0]=0; i[0] 1.0e-13) {
                      cout << scprintf("perm %d %d %d %d failed:"
                             "((%d %d)(%d %d)|(%d %d)(%d %d)):"
                             " %18.14f != %18.14f "
                             "((%d %d)(%d %d)|(%d %d)(%d %d))\n",
                             p0, p1, p2, p3,
                             sh[0],i[0], sh[1],i[1], sh[2],i[2], sh[3],i[3],
                             buff[i[ip[0]]][i[ip[1]]][i[ip[2]]][i[ip[3]]],
                             integrals[index],
                             psh[0],i[p[0]], psh[1],i[p[1]],
                             psh[2],i[p[2]], psh[3],i[p[3]]);
                    }
                  index++;
                }
            }
        }
    }
}

void
do_shell_quartet_test(const Ref &int2ev3,
                      int print, int printbounds, int bounds, int permute,
                      const Ref& keyval,
                      int i, int j, int k, int l)
{
  int sh[4], sizes[4];
  int ibuf;
  int ii, jj, kk, ll;
  sh[0] = i;
  sh[1] = j;
  sh[2] = k;
  sh[3] = l;
  double maxintegral, integralbound;
  int boundijkl;
  if (bounds) {
      integralbound
          = int2ev3->logbound_to_bound(
              (boundijkl = int2ev3->erep_4bound(i,j,k,l))
              );
    }
  double *buffer = int2ev3->buffer();
  int2ev3->erep(sh,sizes);
  ibuf = 0;
  maxintegral = 0.0;
  for (ii=0; ii maxintegral) {
                      maxintegral = absint;
                    }
                  if (bounds &&  absint > integralbound) {
                      cout << scprintf("((%d %d)(%d %d)|(%d %d)(%d %d)) = %15.11f, "
                             "bound = %15.11f\n",
                             sh[0], ii, sh[1], jj, sh[2], kk, sh[3], ll,
                             buffer[ibuf], integralbound);
                      abort();
                    }
                  if (print && (absint > 1.0e-9
                                || (bounds && integralbound > 1.0e-9))) {
                      cout << scprintf(" ((%d %d)(%d %d)|(%d %d)(%d %d))"
                             " = %15.11f",
                             sh[0],ii,
                             sh[1],jj,
                             sh[2],kk,
                             sh[3],ll,
                             buffer[ibuf]);
                      if (bounds) {
                          cout << scprintf(" (%2d%% of bound)",
                                 (int)(100*(absint/integralbound)));
                        }
                      cout << scprintf("\n");
                    }
                  ibuf++;
                }
            }
        }
    }

  if (permute) {
      double buff1[maxint][maxint][maxint][maxint];
      sh[0] = i;
      sh[1] = j;
      sh[2] = k;
      sh[3] = l;
      init_shell_perm(int2ev3, buffer, buff1, sh, sizes);
      check_shell_perm(int2ev3, buffer, buff1, sh, sizes, 0, 1, 2, 3);
      check_shell_perm(int2ev3, buffer, buff1, sh, sizes, 1, 0, 2, 3);
      check_shell_perm(int2ev3, buffer, buff1, sh, sizes, 0, 1, 3, 2);
      check_shell_perm(int2ev3, buffer, buff1, sh, sizes, 1, 0, 3, 2);
      check_shell_perm(int2ev3, buffer, buff1, sh, sizes, 2, 3, 0, 1);
      check_shell_perm(int2ev3, buffer, buff1, sh, sizes, 2, 3, 1, 0);
      check_shell_perm(int2ev3, buffer, buff1, sh, sizes, 3, 2, 0, 1);
      check_shell_perm(int2ev3, buffer, buff1, sh, sizes, 3, 2, 1, 0);
    }

  if (bounds) {
      int boundij = int2ev3->erep_4bound(i,j,-1,-1);
      int boundkl = int2ev3->erep_4bound(-1,-1,k,l);
      int badbound = 0;
      if (boundij < boundijkl || boundkl < boundijkl) {
          badbound = 1;
        }
      if (badbound || printbounds) {
          cout << scprintf("max(%d,%d,%d,%d)=%7.4f, bnd=%7.4f, "
                 "bnd(%d,%d,*,*)=%7.4f, bnd(*,*,%d,%d)=%7.4f\n",
                 i, j, k, l, maxintegral, integralbound,
                 i,j, int2ev3->logbound_to_bound(boundij),
                 k,l, int2ev3->logbound_to_bound(boundkl));
        }
      if (badbound) {
          cout << scprintf("ERROR: bad bound\n");
          abort();
        }
    }
}

void
do_4_center_test(const Ref &int2ev3, int print, int printbounds,
                 int bounds, int permute,
                 const Ref& keyval)
{
  int ii,jj,kk,ll, i,j,k,l, ibuf;
  int nshell = int2ev3->basis()->nshell();
  int unique = keyval->booleanvalue("unique");
  int timestats = keyval->booleanvalue("timestats");
  Ref timer = new RegionTimer();

  if (!timestats) {
      for (i=0; iget_cpu_time();
          for (j=0; j= nshell) ish = nshell-1;
              if (jsh >= nshell) jsh = nshell-1;
              if (ksh >= nshell) ksh = nshell-1;
              if (lsh >= nshell) lsh = nshell-1;
              sh[0] = ish;
              sh[1] = jsh;
              sh[2] = ksh;
              sh[3] = lsh;
              int2ev3->erep(sh,sizes);
            }
          double t2 = timer->get_cpu_time();
          times[i] = t2-t1;
        }
      double ave = 0.0;
      for (i=0; i& keyval, const Ref &int2ev3)
{
  int i;

  cout << scprintf("4 center test:\n");
  cout << scprintf("  on entry int2ev3 used %d bytes\n", int2ev3->used_storage());

  int2ev3->set_permute(0);
  int2ev3->set_redundant(1);

  int storage = keyval->intvalue("storage") - int2ev3->used_storage();
  if (storage < 0) storage = 0;
  if (keyval->booleanvalue("store_integrals")) storage = 0;
  int niter = keyval->intvalue("niter");
  int print = keyval->booleanvalue("print");
  int bounds = keyval->booleanvalue("bounds");
  int permute = keyval->booleanvalue("permute");
  int printbounds = keyval->booleanvalue("printbounds");

  cout << scprintf("  storage   = %d\n", storage);
  cout << scprintf("  niter     = %d\n", niter);
  cout << scprintf("  print     = %d\n", print);
  cout << scprintf("  bounds    = %d\n", bounds);
  cout << scprintf("  permute   = %d\n", permute);
  cout << scprintf("printbounds = %d\n", printbounds);

  if (bounds) int2ev3->init_bounds();

  int2ev3->init_storage(storage);

  for (i=0; icount("quartet") == 4) {
      do_shell_quartet_test(int2ev3, print, printbounds, bounds, permute,
                            keyval,
                            keyval->intvalue("quartet", 0),
                            keyval->intvalue("quartet", 1),
                            keyval->intvalue("quartet", 2),
                            keyval->intvalue("quartet", 3));
    }

  int2ev3->done_storage();
  int2ev3->done_bounds();
}

void
do_shell_quartet_der_test(const Ref &int2ev3,
                          double* buffer, int print, int printbounds,
                          int bounds, int permute,
                          const Ref& keyval,
                          int i, int j, int k, int l)
{
  int ii,jj,kk,ll, ibuf, ider, xyz;
  der_centersv3_t dercenters;

  int sh[4], sizes[4];
  sh[0] = i;
  sh[1] = j;
  sh[2] = k;
  sh[3] = l;
  double maxintegral = 0.0, integralbound;
  int boundijkl;
  if (bounds) {
      integralbound
          = int2ev3->logbound_to_bound(
              (boundijkl = int2ev3->erep_4bound_1der(i,j,k,l))
              );
    }
  int2ev3->erep_all1der(sh,sizes,&dercenters);
  ibuf = 0;
  for (ider=0; ider maxintegral) {
                              maxintegral = absint;
                            }
                          if (bounds &&  absint > integralbound) {
                              cout << scprintf("((%d %d)(%d %d)|(%d %d)(%d %d))"
                                     " = %15.11f, bound = %15.11f\n",
                                     sh[0], ii, sh[1], jj,
                                     sh[2], kk, sh[3], ll,
                                     buffer[ibuf], integralbound);
                              abort();
                            }
                          if (print && absint > 1.0e-15) {
                              cout << scprintf(" ((%d %d)(%d %d)"
                                     "|(%d %d)(%d %d))(%d %d)"
                                     " = %15.11f\n",
                                     sh[0],ii,
                                     sh[1],jj,
                                     sh[2],kk,
                                     sh[3],ll,
                                     dercenters.num[ider], xyz,
                                     buffer[ibuf]
                                  );
                            }
                          ibuf++;
                        }
                    }
                }
            }
        }
    }

  if (bounds) {
      int boundij = int2ev3->erep_4bound_1der(i,j,-1,-1);
      int boundkl = int2ev3->erep_4bound_1der(-1,-1,k,l);
      int badbound = 0;
      if (boundij < boundijkl || boundkl < boundijkl) {
          badbound = 1;
        }
      if (badbound || printbounds) {
          cout << scprintf("max(%d,%d,%d,%d)=%7.4f, bnd=%7.4f, "
                 "bnd(%d,%d,*,*)=%8.4f, bnd(*,*,%d,%d)=%8.4f\n",
                 i, j, k, l, maxintegral, integralbound,
                 i,j, int2ev3->logbound_to_bound(boundij),
                 k,l, int2ev3->logbound_to_bound(boundkl));
        }
      if (badbound) {
          cout << scprintf("ERROR: bad bound\n");
          abort();
        }
    }
}

void
do_test_4der_center(const Ref &int2ev3,
                    double* buffer, int print, int printbounds,
                    int bounds, int permute,
                    const Ref& keyval)
{
  int i,j,k,l;
  int nshell = int2ev3->basis()->nshell();
  for (i=0; i& keyval, const Ref &int2ev3)
{
  int i;

  int2ev3->set_permute(0);
  int2ev3->set_redundant(1);
  double *buffer = int2ev3->buffer();

  int niter = keyval->intvalue("niter");
  int print = keyval->booleanvalue("print");
  int bounds = keyval->booleanvalue("bounds");
  int printbounds = keyval->booleanvalue("printbounds");
  int permute = keyval->booleanvalue("permute");

  cout << scprintf("4 center derivative test:\n");
  cout << scprintf("  niter      = %d\n", niter);
  cout << scprintf("  print      = %d\n", print);
  cout << scprintf("  bounds     = %d\n", bounds);
  cout << scprintf("printbounds  = %d\n", printbounds);
  cout << scprintf("  permute    = %d\n", permute);

  if (bounds) int2ev3->init_bounds_1der();

  for (i=0; icount("quartet") == 4) {
      do_shell_quartet_der_test(int2ev3, buffer, print, printbounds,
                                bounds, permute,
                                keyval,
                                keyval->intvalue("quartet", 0),
                                keyval->intvalue("quartet", 1),
                                keyval->intvalue("quartet", 2),
                                keyval->intvalue("quartet", 3));
    }

  if (bounds) int2ev3->done_bounds_1der();
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/cints/cintstest.in��������������������������������������������������0000644�0013352�0000144�00000017271�07620332024�021477� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������% Test -*- KeyVal -*- input for the integrals package.

molecule = $:h2o_2
basisset = $:currentbas

n2: (
   { atoms    geometry } = {
      N  [ 0.0 0.0 -1.0 ]
      N  [ 0.0 0.0  1.0 ]
   }
)

ne2: (
   { atoms    geometry } = {
      Ne  [ 0.0 0.0 -1.0 ]
      Ne  [ 0.0 0.0  1.0 ]
   }
)

h2o: (
  symmetry=c1
  { atoms geometry} = {
    H  [   1.5  0.0  -0.3 ]
    H  [  -1.5  0.0  -0.3 ]
    O  [   0.0  0.0   1.0 ]
   }
)

h2o_2: (
   symmetry = C1
   unit = angstrom
   { atoms geometry } = {
     O     [     0.00000000     0.00000000     0.37000000 ]
     H     [     0.78000000     0.00000000    -0.18000000 ]
     H     [    -0.78000000     0.00000000    -0.18000000 ]
   }
 )

h2odim: (
  symmetry = C1
  angstroms = yes
  { atoms geometry } = {
    O  [ 0.0  0.0 0.0  ]
    H  [ 0.0  0.7 0.7  ]
    H  [ 0.0 -0.7 0.7 ]
    O  [ 10.0  0.0 0.0  ]
    H  [ 10.0  0.7 0.7  ]
    H  [ 10.0 -0.7 0.7 ]
  }
)

heh: (
  symmetry=c1
  { atoms geometry} = {
    He  [  -1.0  0.0  0.0 ]
    H   [   1.0  0.0  0.0 ]
  }
)

h: (
  { atoms    geometry } = {
     H  [ 0.0 0.0 0.0 ]
  }
)

longmol: (
  symmetry = CS
  %angstroms = yes
  { atoms geometry } = {
    %H     [    -2.0            0.3            0.0        ]
    %C     [    -1.0           -0.3            0.0        ]
    %H     [    -1.0           -0.8            0.5        ]
    %C     [     0.0            0.3            0.0        ]
    %H     [     0.0            0.8            0.5        ]
    %C     [     1.0           -0.3            0.0        ]
    %H     [     1.0           -0.8            0.5        ]
    %H     [     2.0            0.3            0.0        ]

    C     [ -2.42           -0.6670633120    0.0000000000]
    H     [ -2.42           -1.8695710249    1.6614398139]
    H     [ -2.42           -1.8695710249   -1.6614398139]
    H     [ -4.10            0.5277016964   -0.0000000000]

    C     [  0.00            0.9521813537   -0.0000000000]
    H     [  0.00            2.1740906572    1.6546551675]
    H     [  0.00            2.1740906572   -1.6546551675]
    C     [  2.42           -0.9521813537   -0.0000000000]
    H     [  2.42           -2.1740906572    1.6546551675]
    H     [  2.42           -2.1740906572   -1.6546551675]

    C     [  4.82            0.9521813537   -0.0000000000]
    H     [  4.82            2.1740906572    1.6546551675]
    H     [  4.82            2.1740906572   -1.6546551675]
    C     [  7.26           -0.9521813537   -0.0000000000]
    H     [  7.26           -2.1740906572    1.6546551675]
    H     [  7.26           -2.1740906572   -1.6546551675]

    C     [  9.68            0.9521813537   -0.0000000000]
    H     [  9.68            2.1740906572    1.6546551675]
    H     [  9.68            2.1740906572   -1.6546551675]
    C     [ 12.10           -0.9521813537   -0.0000000000]
    H     [ 12.10           -2.1740906572    1.6546551675]
    H     [ 12.10           -2.1740906572   -1.6546551675]

    C     [ 14.52            0.9521813537   -0.0000000000]
    H     [ 14.52            2.1740906572    1.6546551675]
    H     [ 14.52            2.1740906572   -1.6546551675]
    C     [ 16.94           -0.9521813537   -0.0000000000]
    H     [ 16.94           -2.1740906572    1.6546551675]
    H     [ 16.94           -2.1740906572   -1.6546551675]

    C     [ 19.36            0.9521813537   -0.0000000000]
    H     [ 19.36            2.1740906572    1.6546551675]
    H     [ 19.36            2.1740906572   -1.6546551675]
    C     [ 21.78           -0.9521813537   -0.0000000000]
    H     [ 21.78           -2.1740906572    1.6546551675]
    H     [ 21.78           -2.1740906572   -1.6546551675]

    %C     [ 24.20            0.9521813537   -0.0000000000]
    %H     [ 24.20            2.1740906572    1.6546551675]
    %H     [ 24.20            2.1740906572   -1.6546551675]
    %C     [ 26.62           -0.9521813537   -0.0000000000]
    %H     [ 26.62           -2.1740906572    1.6546551675]
    %H     [ 26.62           -2.1740906572   -1.6546551675]

    %C     [ 29.04            0.9521813537   -0.0000000000]
    %H     [ 29.04            2.1740906572    1.6546551675]
    %H     [ 29.04            2.1740906572   -1.6546551675]
    %C     [ 31.46           -0.9521813537   -0.0000000000]
    %H     [ 31.46           -2.1740906572    1.6546551675]
    %H     [ 31.46           -2.1740906572   -1.6546551675]

    %C     [ 33.88            0.9521813537   -0.0000000000]
    %H     [ 33.88            2.1740906572    1.6546551675]
    %H     [ 33.88            2.1740906572   -1.6546551675]
    %C     [ 36.30           -0.9521813537   -0.0000000000]
    %H     [ 36.30           -2.1740906572    1.6546551675]
    %H     [ 36.30           -2.1740906572   -1.6546551675]

    %C     [  4.84           -0.6670633120    0.0000000000]
    %H     [  4.84           -1.8695710249    1.6614398139]
    %H     [  4.84           -1.8695710249   -1.6614398139]
    %H     [  6.52            0.5277016964    0.0000000000]
  }
)

currentbas: (
  molecule = $:molecule
  %name = "cc-pVTZ"
  %name = "STO-3G"
  %name = "6-31G*"
  %name = "cc-pVDZ"
  %name = "cc-pVTZ"
  %name = "cc-pVQZ"
  %name = "DZ (Dunning)"
  name = "DZP (Dunning)"
  %puream = no
)

631gs: (
  molecule = $:molecule
  name = "6-31G*"
  puream = yes
)

sto3g: (
  molecule = $:molecule
  name = "STO-3G"
  puream = yes
)

testbas2: (
  molecule = $:molecule
  name = test2
  puream = yes
)

testbas: (
  puream = yes
  name = test
  molecule = $:molecule
)

test: (
   test_processor = 1
   basis = $:basisset
   storage = 10000000
   store_integrals = no
   print_centers = no
   overlap = no
   kinetic = no
   hcore = no
   nuclear = no
   3 = no
   bounds = no
   4 = no
   timestats = no
   4der = no
   print = no
   printbounds = no
   niter = 1
   boundstats = yes
   permute = no
   unique = yes
   %quartet = [0 0 0 1]
   %storage = 10000
 )

% a few basis sets for convenience
basis:(
  hydrogen: sto3gd: [ get = sto3g ]

  oxygen: sto3gd: [ 
    (get = sto3g)
    (get = dfunc)
    %(get = ffunc)
    ]

  oxygen: dfunc: [
     (type: [(am = d)]
            { exp           coef:0 } = {
             1.0             1.0
             }
       )
    ]

  oxygen: ffunc: [
     (type: [(am = f)]
            { exp           coef:0 } = {
             3.0         1.0
             }
       )
    ]

  hydrogen: test: [
    (type: [am = s]
          { exp           coef:0 } = {
            1.0           1.0
            }
     )
    (type: [am = p]
          { exp           coef:0 } = {
            1.0           1.0
            }
     )
    (type: [(am = d)]
          { exp           coef:0 } = {
            1.0           1.0
            }
     )
    (type: [(am = f)]
          { exp           coef:0 } = {
            1.0           1.0
            }
     )
    (type: [(am = g)]
          { exp           coef:0 } = {
            1.0           1.0
            }
     )
    %(type: [(am = h)]
    %      { exp           coef:0 } = {
    %        1.0           1.0
    %        }
    % )
    %(type: [(am = i)]
    %      { exp           coef:0 } = {
    %        1.0           1.0
    %        }
    % )
   ]
  hydrogen: testd: [
    (type: [(am = s)]
          { exp           coef:0 } = {
            3.0           1.0
            }
     )
    (type: [(am = p)]
          { exp           coef:0 } = {
            1.0           1.0
            }
     )
    (type: [(am = d puream = yes)]
          { exp           coef:0 } = {
            1.0           1.0
            }
     )
   ]
  hydrogen: test2: [
     (type: [(am = d)]
       { exp           coef:0 } = {
         1.0           1.0
       }
     )
    ]
  helium: test2: [
     (get = STO-3G)
    ]
)
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/cints/comp_eri.cc���������������������������������������������������0000644�0013352�0000144�00000035074�10044013732�021230� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// comp_eri.cc
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

#include 
#include 
#include 
#include 
#ifdef DMALLOC
#include 
#endif

using namespace std;
using namespace sc;

static inline void
swtch(GaussianBasisSet* &i,GaussianBasisSet* &j)
{
  GaussianBasisSet *tmp;
  tmp = i;
  i = j;
  j = tmp;
}

static inline void
pswtch(void**i,void**j)
{
  void*tmp;
  tmp = *i;
  *i = *j;
  *j = tmp;
}

static inline void
iswtch(int *i,int *j)
{
  int tmp;
  tmp = *i;
  *i = *j;
  *j = tmp;
}

static void
fail()
{
  ExEnv::errn() << scprintf("failing module:\n%s",__FILE__) << endl;
  abort();
}

void
EriCints::compute_quartet(int *psh1, int *psh2, int *psh3, int *psh4)
{
#ifdef EREP_TIMING
  char section[30];
#endif
  GaussianBasisSet *pbs1=bs1_.pointer();
  GaussianBasisSet *pbs2=bs2_.pointer();
  GaussianBasisSet *pbs3=bs3_.pointer();
  GaussianBasisSet *pbs4=bs4_.pointer();
  int int_expweight1; // For exponent weighted contractions.
  int int_expweight2; // For exponent weighted contractions.
  int int_expweight3; // For exponent weighted contractions.
  int int_expweight4; // For exponent weighted contractions.
  int size;
  int ii;
  int size1, size2, size3, size4;
  int tam1,tam2,tam3,tam4;
  int i,j,k,l;
  int pi, pj, pk, pl;
  int gci, gcj, gck, gcl;
  int sh1,sh2,sh3,sh4;
  int osh1,osh2,osh3,osh4;
  int am1,am2,am3,am4,am12,am34;
  int minam1,minam2,minam3,minam4;
  int redundant_index;
  int e12,e13e24,e34;
  int p12,p34,p13p24;
  int eAB;

#ifdef DMALLOC
  /*--- Test heap before ---*/
  int
  heapstate = dmalloc_verify(target_ints_buffer_);
  if (heapstate == DMALLOC_VERIFY_ERROR)
    fail();
  heapstate = dmalloc_verify(cart_ints_);
  if (heapstate == DMALLOC_VERIFY_ERROR)
    fail();
  heapstate = dmalloc_verify(sphharm_ints_);
  if (heapstate == DMALLOC_VERIFY_ERROR)
    fail();
  heapstate = dmalloc_verify(perm_ints_);
  if (heapstate == DMALLOC_VERIFY_ERROR)
    fail();
  heapstate = dmalloc_verify(tformbuf_);
  if (heapstate == DMALLOC_VERIFY_ERROR)
    fail();
#endif

  osh1 = sh1 = *psh1;
  osh2 = sh2 = *psh2;
  osh3 = sh3 = *psh3;
  osh4 = sh4 = *psh4;

  /* Test the arguments to make sure that they are sensible. */
  if (   sh1 < 0 || sh1 >= bs1_->nbasis()
	 || sh2 < 0 || sh2 >= bs2_->nbasis()
	 || sh3 < 0 || sh3 >= bs3_->nbasis()
	 || sh4 < 0 || sh4 >= bs4_->nbasis() ) {
    ExEnv::errn() << scprintf("compute_erep has been incorrectly used\n");
    ExEnv::errn() << scprintf("shells (bounds): %d (%d), %d (%d), %d (%d), %d (%d)\n",
            sh1,bs1_->nbasis()-1,
            sh2,bs2_->nbasis()-1,
            sh3,bs3_->nbasis()-1,
            sh4,bs4_->nbasis()-1);
    fail();
  }

  /* Set up pointers to the current shells. */
  int_shell1_ = &bs1_->shell(sh1);
  int_shell2_ = &bs2_->shell(sh2);
  int_shell3_ = &bs3_->shell(sh3);
  int_shell4_ = &bs4_->shell(sh4);

  /* Compute the maximum angular momentum on each centers to
   * determine the most efficient way to invoke the building and shifting
   * routines.  The minimum angular momentum will be computed at the
   * same time. */
  minam1 = int_shell1_->min_am();
  minam2 = int_shell2_->min_am();
  minam3 = int_shell3_->min_am();
  minam4 = int_shell4_->min_am();
  am1 = int_shell1_->max_am();
  am2 = int_shell2_->max_am();
  am3 = int_shell3_->max_am();
  am4 = int_shell4_->max_am();
  am12 = am1 + am2;
  am34 = am3 + am4;

  // This condition being true is guaranteed by the constructor of IntegralCints
  //if (minam1 != am1 ||
  //    minam2 != am2 ||
  //    minam3 != am3 ||
  //    minam4 != am4 ) {
  //  ExEnv::errn() << scprintf("Int2eCints::comp_eri() cannot yet handle fully general contractions") << endl;
  //  fail();
  //}
  
  /* See if need to transform to spherical harmonics */
  bool need_cart2sph_transform = false;
  if (int_shell1_->has_pure() ||
      int_shell2_->has_pure() ||
      int_shell3_->has_pure() ||
      int_shell4_->has_pure())
    need_cart2sph_transform = true;
      

  /* See if contraction quartets need to be resorted into a shell quartet */
  bool need_sort_to_shell_quartet = false;
  int num_gen_shells = 0;
  if (int_shell1_->ncontraction() > 1)
    num_gen_shells++;
  if (int_shell2_->ncontraction() > 1)
    num_gen_shells++;
  if (int_shell3_->ncontraction() > 1)
    num_gen_shells++;
  if (int_shell4_->ncontraction() > 1)
    num_gen_shells++;
  if (am12+am34 && num_gen_shells >= 1)
    need_sort_to_shell_quartet = true;

  /* Unique integrals are needed only ?*/
  bool need_unique_ints_only = false;
  if (!redundant_) {
    e12 = 0;
    if (int_shell1_ == int_shell2_ && int_shell1_->nfunction()>1)
      e12 = 1;
    e34 = 0;
    if (int_shell3_ == int_shell4_ && int_shell3_->nfunction()>1)
      e34 = 1;
    e13e24 = 0;
    if (int_shell1_ == int_shell3_ && int_shell2_ == int_shell4_ && int_shell1_->nfunction()*int_shell2_->nfunction()>1)
      e13e24 = 1;

    if ( e12 || e34 || e13e24 )
      need_unique_ints_only = true;
  }
    

#ifdef EREP_TIMING
  sprintf(section,"erep am=%02d",am12+am34);
  tim_enter(section);
  tim_enter("setup");
#endif

  /* Convert the integral to the most efficient form. */
  p12 = 0;
  p34 = 0;
  p13p24 = 0;

  if (am2 > am1) {
    p12 = 1;
    iswtch(&am1,&am2);iswtch(&sh1,&sh2);iswtch(psh1,psh2);
    iswtch(&minam1,&minam2);
    pswtch((void**)&int_shell1_,(void**)&int_shell2_);
    swtch(pbs1,pbs2);
  }
  if (am4 > am3) {
    p34 = 1;
    iswtch(&am3,&am4);iswtch(&sh3,&sh4);iswtch(psh3,psh4);
    iswtch(&minam3,&minam4);
    pswtch((void**)&int_shell3_,(void**)&int_shell4_);
    swtch(pbs3,pbs4);
  }
  if (am12 > am34) {
    p13p24 = 1;
    iswtch(&am1,&am3);iswtch(&sh1,&sh3);iswtch(psh1,psh3);
    iswtch(&am2,&am4);iswtch(&sh2,&sh4);iswtch(psh2,psh4);
    iswtch(&am12,&am34);
    iswtch(&minam1,&minam3);
    iswtch(&minam2,&minam4);
    pswtch((void**)&int_shell1_,(void**)&int_shell3_);
    swtch(pbs1,pbs3);
    pswtch((void**)&int_shell2_,(void**)&int_shell4_);
    swtch(pbs2,pbs4);
  }
  bool shells_were_permuted = (p12||p34||p13p24);

  /* If the centers were permuted, then the int_expweighted variable may
   * need to be changed. */
  if (p12) {
    iswtch(&int_expweight1,&int_expweight2);
  }
  if (p34) {
    iswtch(&int_expweight3,&int_expweight4);
  }
  if (p13p24) {
    iswtch(&int_expweight1,&int_expweight3);
    iswtch(&int_expweight2,&int_expweight4);
  }

  /* Compute the shell sizes. */
  size1 = int_shell1_->ncartesian();
  size2 = int_shell2_->ncartesian();
  size3 = int_shell3_->ncartesian();
  size4 = int_shell4_->ncartesian();
  size = size1*size2*size3*size4;

  /* Compute center data for Libint */
  int ctr1 = pbs1->shell_to_center(sh1);
  int ctr2 = pbs2->shell_to_center(sh2);
  int ctr3 = pbs3->shell_to_center(sh3);
  int ctr4 = pbs4->shell_to_center(sh4);
  for(i=0;i<3;i++) {
    Libint_.AB[i] = pbs1->r(ctr1,i) - pbs2->r(ctr2,i);
    Libint_.CD[i] = pbs3->r(ctr3,i) - pbs4->r(ctr4,i);
    quartet_info_.A[i] = pbs1->r(ctr1,i);
    quartet_info_.B[i] = pbs2->r(ctr2,i);
    quartet_info_.C[i] = pbs3->r(ctr3,i);
    quartet_info_.D[i] = pbs4->r(ctr4,i);
  }
  quartet_info_.AB2 = Libint_.AB[0]*Libint_.AB[0]+Libint_.AB[1]*Libint_.AB[1]+Libint_.AB[2]*Libint_.AB[2];
  quartet_info_.CD2 = Libint_.CD[0]*Libint_.CD[0]+Libint_.CD[1]*Libint_.CD[1]+Libint_.CD[2]*Libint_.CD[2];

  /* Set up pointers to the current shell pairs. */
  quartet_info_.shell_pair12 = shell_pairs12_->shell_pair(osh1,osh2);
  quartet_info_.shell_pair34 = shell_pairs34_->shell_pair(osh3,osh4);
  
  /* Remember how permuted - will need to access shell pairs in grt_quartet_data_() using the original
     primitive indices */
  quartet_info_.p12 = p12;
  quartet_info_.p34 = p34;
  quartet_info_.p13p24 = p13p24;
  
  /* Remember the original primitive indices to access shell pair data
     Note the reverse order of switching, p13p24 first,
     then p12 and p34 - because we need the inverse mapping! */
  quartet_info_.op1 = &quartet_info_.p1;
  quartet_info_.op2 = &quartet_info_.p2;
  quartet_info_.op3 = &quartet_info_.p3;
  quartet_info_.op4 = &quartet_info_.p4;
  if (p13p24) {
    pswtch((void **)&quartet_info_.op1,(void **)&quartet_info_.op3);
    pswtch((void **)&quartet_info_.op2,(void **)&quartet_info_.op4);
  }
  if (p12)
    pswtch((void **)&quartet_info_.op1,(void **)&quartet_info_.op2);
  if (p34)
    pswtch((void **)&quartet_info_.op3,(void **)&quartet_info_.op4);

  /* Determine where integrals need to go at each stage */
  if (shells_were_permuted)
    if (need_sort_to_shell_quartet) {
      prim_ints_ = cart_ints_;
      if (need_cart2sph_transform)
	contr_quartets_ = sphharm_ints_;
      else
	contr_quartets_ = cart_ints_;
      shell_quartet_ = perm_ints_;
    }
    else {
      prim_ints_ = cart_ints_;
      if (need_cart2sph_transform) {
	contr_quartets_ = sphharm_ints_;
	shell_quartet_ = contr_quartets_;
      }
      else
	shell_quartet_ = cart_ints_;
    }
  else
    if (need_sort_to_shell_quartet) {
      prim_ints_ = cart_ints_;
      if (need_cart2sph_transform)
	contr_quartets_ = sphharm_ints_;
      else
	contr_quartets_ = cart_ints_;
      shell_quartet_ = target_ints_buffer_;
    }
    else {
      if (need_cart2sph_transform) {
	prim_ints_ = cart_ints_;
	contr_quartets_ = target_ints_buffer_;
	shell_quartet_ = target_ints_buffer_;
      }
      else {
	prim_ints_ = target_ints_buffer_;
	shell_quartet_ = target_ints_buffer_;
      }
    }

  /* Begin loops over generalized contractions. */
  int buffer_offset = 0;
  for (gci=0; gcincontraction(); gci++) {
    tam1 = int_shell1_->am(gci);
    int tsize1 = INT_NCART_NN(tam1);
    quartet_info_.gc1 = gci;
    for (gcj=0; gcjncontraction(); gcj++) {
      tam2 = int_shell2_->am(gcj);
      int tsize2 = INT_NCART_NN(tam2);
      quartet_info_.gc2 = gcj;
      for (gck=0; gckncontraction(); gck++) {
        tam3 = int_shell3_->am(gck);
        int tsize3 = INT_NCART_NN(tam3);
	quartet_info_.gc3 = gck;
        for (gcl=0; gclncontraction(); gcl++) {
          tam4 = int_shell4_->am(gcl);
          int tsize4 = INT_NCART_NN(tam4);
	  quartet_info_.gc4 = gcl;
	  quartet_info_.am = tam1 + tam2 + tam3 + tam4;
	  int size = tsize1*tsize2*tsize3*tsize4;

	  /* Begin loop over primitives. */
	  int num_prim_comb = 0;
	  for (pi=0; pinprimitive(); pi++) {
	    quartet_info_.p1 = pi;
	    for (pj=0; pjnprimitive(); pj++) {
	      quartet_info_.p2 = pj;
	      for (pk=0; pknprimitive(); pk++) {
		quartet_info_.p3 = pk;
		for (pl=0; plnprimitive(); pl++) {
		  quartet_info_.p4 = pl;
		  
		  /* Compute primitive data for Libint */
		  eri_quartet_data_(&(Libint_.PrimQuartet[num_prim_comb++]), 1.0);
		  
		}}}}
	  /* Compute the integrals */
	  if (quartet_info_.am) {
	    REALTYPE *raw_data = build_eri[tam1][tam2][tam3][tam4](&Libint_, num_prim_comb);
#ifdef NONDOUBLE_INTS
	    for(int ijkl=0; ijkl
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

#include 
#include 
#include 
#include 
#ifdef DMALLOC
#include 
#endif

using namespace std;
using namespace sc;

static inline void
swtch(GaussianBasisSet* &i,GaussianBasisSet* &j)
{
  GaussianBasisSet *tmp;
  tmp = i;
  i = j;
  j = tmp;
}

static inline void
pswtch(void**i,void**j)
{
  void*tmp;
  tmp = *i;
  *i = *j;
  *j = tmp;
}

static inline void
iswtch(int *i,int *j)
{
  int tmp;
  tmp = *i;
  *i = *j;
  *j = tmp;
}

static void
fail()
{
  ExEnv::errn() << scprintf("failing module:\n%s",__FILE__) << endl;
  abort();
}

void
GRTCints::compute_quartet(int *psh1, int *psh2, int *psh3, int *psh4)
{
#ifdef EREP_TIMING
  char section[30];
#endif
  GaussianBasisSet *pbs1=bs1_.pointer();
  GaussianBasisSet *pbs2=bs2_.pointer();
  GaussianBasisSet *pbs3=bs3_.pointer();
  GaussianBasisSet *pbs4=bs4_.pointer();
  int int_expweight1; // For exponent weighted contractions.
  int int_expweight2; // For exponent weighted contractions.
  int int_expweight3; // For exponent weighted contractions.
  int int_expweight4; // For exponent weighted contractions.
  int size;
  int ii;
  int size1, size2, size3, size4;
  int tam1,tam2,tam3,tam4;
  int i,j,k,l;
  int pi, pj, pk, pl;
  int gci, gcj, gck, gcl;
  int sh1,sh2,sh3,sh4;              // Shell indices (may be permuted)
  int osh1,osh2,osh3,osh4;          // Shell indices (never permuted)
  int am1,am2,am3,am4,am12,am34;
  int minam1,minam2,minam3,minam4;
  int redundant_index;
  int e12,e13e24,e34;
  int p12,p34,p13p24;
  int eAB;

#ifdef DMALLOC
  /*--- Test heap before ---*/
  int heapstate;
  heapstate = dmalloc_verify(target_ints_buffer_[0]);
  if (heapstate == DMALLOC_VERIFY_ERROR)
    fail();
  heapstate = dmalloc_verify(cart_ints_[0]);
  if (heapstate == DMALLOC_VERIFY_ERROR)
    fail();
  heapstate = dmalloc_verify(sphharm_ints_);
  if (heapstate == DMALLOC_VERIFY_ERROR)
    fail();
  heapstate = dmalloc_verify(perm_ints_);
  if (heapstate == DMALLOC_VERIFY_ERROR)
    fail();
  heapstate = dmalloc_verify(tformbuf_);
  if (heapstate == DMALLOC_VERIFY_ERROR)
    fail();
#endif

  osh1 = sh1 = *psh1;
  osh2 = sh2 = *psh2;
  osh3 = sh3 = *psh3;
  osh4 = sh4 = *psh4;

  /* Test the arguments to make sure that they are sensible. */
  if (   sh1 < 0 || sh1 >= bs1_->nbasis()
	 || sh2 < 0 || sh2 >= bs2_->nbasis()
	 || sh3 < 0 || sh3 >= bs3_->nbasis()
	 || sh4 < 0 || sh4 >= bs4_->nbasis() ) {
    ExEnv::errn() << scprintf("compute_erep has been incorrectly used\n");
    ExEnv::errn() << scprintf("shells (bounds): %d (%d), %d (%d), %d (%d), %d (%d)\n",
            sh1,bs1_->nbasis()-1,
            sh2,bs2_->nbasis()-1,
            sh3,bs3_->nbasis()-1,
            sh4,bs4_->nbasis()-1);
    fail();
  }

  /* Set up pointers to the current shells. */
  int_shell1_ = &bs1_->shell(sh1);
  int_shell2_ = &bs2_->shell(sh2);
  int_shell3_ = &bs3_->shell(sh3);
  int_shell4_ = &bs4_->shell(sh4);

  /* Compute the maximum angular momentum on each centers to
   * determine the most efficient way to invoke the building and shifting
   * routines.  The minimum angular momentum will be computed at the
   * same time. */
  minam1 = int_shell1_->min_am();
  minam2 = int_shell2_->min_am();
  minam3 = int_shell3_->min_am();
  minam4 = int_shell4_->min_am();
  am1 = int_shell1_->max_am();
  am2 = int_shell2_->max_am();
  am3 = int_shell3_->max_am();
  am4 = int_shell4_->max_am();
  am12 = am1 + am2;
  am34 = am3 + am4;

  // This condition being true is guaranteed by the constructor of IntegralCints
  //if (minam1 != am1 ||
  //    minam2 != am2 ||
  //    minam3 != am3 ||
  //    minam4 != am4 ) {
  //  ExEnv::errn() << scprintf("Int2eCints::comp_eri() cannot yet handle fully general contractions") << endl;
  //  fail();
  //}

  /* See if need to transform to spherical harmonics */
  bool need_cart2sph_transform = false;
  if (int_shell1_->has_pure() ||
      int_shell2_->has_pure() ||
      int_shell3_->has_pure() ||
      int_shell4_->has_pure())
    need_cart2sph_transform = true;
      

  /* See if contraction quartets need to be resorted into a shell quartet */
  bool need_sort_to_shell_quartet = false;
  int num_gen_shells = 0;
  if (int_shell1_->ncontraction() > 1)
    num_gen_shells++;
  if (int_shell2_->ncontraction() > 1)
    num_gen_shells++;
  if (int_shell3_->ncontraction() > 1)
    num_gen_shells++;
  if (int_shell4_->ncontraction() > 1)
    num_gen_shells++;
  if (am12+am34 && num_gen_shells >= 1)
    need_sort_to_shell_quartet = true;

  /* Unique integrals are needed only ?*/
  bool need_unique_ints_only = false;
  if (!redundant_) {
    e12 = 0;
    if (int_shell1_ == int_shell2_ && int_shell1_->nfunction()>1)
      e12 = 1;
    e34 = 0;
    if (int_shell3_ == int_shell4_ && int_shell3_->nfunction()>1)
      e34 = 1;
    e13e24 = 0;
    if (int_shell1_ == int_shell3_ && int_shell2_ == int_shell4_ && int_shell1_->nfunction()*int_shell2_->nfunction()>1)
      e13e24 = 1;

    if ( e12 || e34 || e13e24 )
      need_unique_ints_only = true;
  }
    

#ifdef EREP_TIMING
  sprintf(section,"erep am=%02d",am12+am34);
  tim_enter(section);
  tim_enter("setup");
#endif

  /* Convert the integral to the most efficient form. */
  p12 = 0;
  p34 = 0;
  p13p24 = 0;

  if (am2 > am1) {
    p12 = 1;
    iswtch(&am1,&am2);iswtch(&sh1,&sh2);iswtch(psh1,psh2);
    iswtch(&minam1,&minam2);
    pswtch((void**)&int_shell1_,(void**)&int_shell2_);
    swtch(pbs1,pbs2);
  }
  if (am4 > am3) {
    p34 = 1;
    iswtch(&am3,&am4);iswtch(&sh3,&sh4);iswtch(psh3,psh4);
    iswtch(&minam3,&minam4);
    pswtch((void**)&int_shell3_,(void**)&int_shell4_);
    swtch(pbs3,pbs4);
  }
  if (am12 > am34) {
    p13p24 = 1;
    iswtch(&am1,&am3);iswtch(&sh1,&sh3);iswtch(psh1,psh3);
    iswtch(&am2,&am4);iswtch(&sh2,&sh4);iswtch(psh2,psh4);
    iswtch(&am12,&am34);
    iswtch(&minam1,&minam3);
    iswtch(&minam2,&minam4);
    pswtch((void**)&int_shell1_,(void**)&int_shell3_);
    swtch(pbs1,pbs3);
    pswtch((void**)&int_shell2_,(void**)&int_shell4_);
    swtch(pbs2,pbs4);
  }
  bool shells_were_permuted = (p12||p34||p13p24);

  /* If the centers were permuted, then the int_expweighted variable may
   * need to be changed. */
  if (p12) {
    iswtch(&int_expweight1,&int_expweight2);
  }
  if (p34) {
    iswtch(&int_expweight3,&int_expweight4);
  }
  if (p13p24) {
    iswtch(&int_expweight1,&int_expweight3);
    iswtch(&int_expweight2,&int_expweight4);
  }

  /* Compute the shell sizes. */
  size1 = int_shell1_->ncartesian();
  size2 = int_shell2_->ncartesian();
  size3 = int_shell3_->ncartesian();
  size4 = int_shell4_->ncartesian();
  size = size1*size2*size3*size4;

  /* Compute center data for Libint */
  int ctr1 = pbs1->shell_to_center(sh1);
  int ctr2 = pbs2->shell_to_center(sh2);
  int ctr3 = pbs3->shell_to_center(sh3);
  int ctr4 = pbs4->shell_to_center(sh4);
  for(i=0;i<3;i++) {
    double A = pbs1->r(ctr1,i);
    double B = pbs2->r(ctr2,i);
    double C = pbs3->r(ctr3,i);
    double D = pbs4->r(ctr4,i);
    quartet_info_.A[i] = A;
    quartet_info_.B[i] = B;
    quartet_info_.C[i] = C;
    quartet_info_.D[i] = D;
    Libr12_.ShellQuartet.AB[i] = A - B;
    Libr12_.ShellQuartet.CD[i] = C - D;
    Libr12_.ShellQuartet.AC[i] = A - C;
  }
  quartet_info_.AB2 = Libr12_.ShellQuartet.AB[0]*Libr12_.ShellQuartet.AB[0] + 
    Libr12_.ShellQuartet.AB[1]*Libr12_.ShellQuartet.AB[1] + 
    Libr12_.ShellQuartet.AB[2]*Libr12_.ShellQuartet.AB[2];
  quartet_info_.CD2 = Libr12_.ShellQuartet.CD[0]*Libr12_.ShellQuartet.CD[0] +
    Libr12_.ShellQuartet.CD[1]*Libr12_.ShellQuartet.CD[1] +
    Libr12_.ShellQuartet.CD[2]*Libr12_.ShellQuartet.CD[2];
  Libr12_.ShellQuartet.ABdotAC = Libr12_.ShellQuartet.AB[0]*Libr12_.ShellQuartet.AC[0]+
    Libr12_.ShellQuartet.AB[1]*Libr12_.ShellQuartet.AC[1]+
    Libr12_.ShellQuartet.AB[2]*Libr12_.ShellQuartet.AC[2];
  Libr12_.ShellQuartet.CDdotCA = -1.0*(Libr12_.ShellQuartet.CD[0]*Libr12_.ShellQuartet.AC[0]+
				       Libr12_.ShellQuartet.CD[1]*Libr12_.ShellQuartet.AC[1]+
				       Libr12_.ShellQuartet.CD[2]*Libr12_.ShellQuartet.AC[2]);

  /* Set up pointers to the current shell pairs. */
  quartet_info_.shell_pair12 = shell_pairs12_->shell_pair(osh1,osh2);
  quartet_info_.shell_pair34 = shell_pairs34_->shell_pair(osh3,osh4);

  /* Remember how permuted - will need to access shell pairs in grt_quartet_data_() using the original
     primitive indices */
  quartet_info_.p12 = p12;
  quartet_info_.p34 = p34;
  quartet_info_.p13p24 = p13p24;
  
  /* Remember the original primitive indices to access shell pair data
     Note the reverse order of switching, p13p24 first,
     then p12 and p34 - because we need the inverse mapping! */
  quartet_info_.op1 = &quartet_info_.p1;
  quartet_info_.op2 = &quartet_info_.p2;
  quartet_info_.op3 = &quartet_info_.p3;
  quartet_info_.op4 = &quartet_info_.p4;
  if (p13p24) {
    pswtch((void **)&quartet_info_.op1,(void **)&quartet_info_.op3);
    pswtch((void **)&quartet_info_.op2,(void **)&quartet_info_.op4);
  }
  if (p12)
    pswtch((void **)&quartet_info_.op1,(void **)&quartet_info_.op2);
  if (p34)
    pswtch((void **)&quartet_info_.op3,(void **)&quartet_info_.op4);

  /* Determine where integrals need to go at each stage */
  if (shells_were_permuted)
    if (need_sort_to_shell_quartet) {
      for(int te_type=0; te_typencontraction(); gci++) {
    tam1 = int_shell1_->am(gci);
    int tsize1 = INT_NCART_NN(tam1);
    quartet_info_.gc1 = gci;
    for (gcj=0; gcjncontraction(); gcj++) {
      tam2 = int_shell2_->am(gcj);
      int tsize2 = INT_NCART_NN(tam2);
      quartet_info_.gc2 = gcj;
      for (gck=0; gckncontraction(); gck++) {
        tam3 = int_shell3_->am(gck);
        int tsize3 = INT_NCART_NN(tam3);
	quartet_info_.gc3 = gck;
        for (gcl=0; gclncontraction(); gcl++) {
          tam4 = int_shell4_->am(gcl);
          int tsize4 = INT_NCART_NN(tam4);
	  quartet_info_.gc4 = gcl;
	  quartet_info_.am = tam1 + tam2 + tam3 + tam4;
	  int size = tsize1*tsize2*tsize3*tsize4;

	  /*---------------------------
	    Begin loop over primitives
	   ---------------------------*/
	  int num_prim_comb = 0;
	  for (pi=0; pinprimitive(); pi++) {
	    quartet_info_.p1 = pi;
	    for (pj=0; pjnprimitive(); pj++) {
	      quartet_info_.p2 = pj;
	      for (pk=0; pknprimitive(); pk++) {
		quartet_info_.p3 = pk;
		for (pl=0; plnprimitive(); pl++) {
		  quartet_info_.p4 = pl;
		  
		  /* Compute primitive data for Libint */
		  grt_quartet_data_(&(Libr12_.PrimQuartet[num_prim_comb++]), 1.0);
		  
		}}}}
	  /*-------------------------------------------
	    Evaluate the integrals.
	    1) if not allowed to leave shells permuted
	    in the result - have to take into account
	    non-hemiticity of commutator integrals
	   -------------------------------------------*/
	  if (quartet_info_.am) {
	    build_r12_grt[tam1][tam2][tam3][tam4](&Libr12_, num_prim_comb);
	    if (!permute_ && p13p24) {
	      // (usi usj|[r12,T1]|usk usl) = (usk usl|[r12,T2]|usi usj)
	      double *tmp_ptr = Libr12_.te_ptr[2];
	      Libr12_.te_ptr[2] = Libr12_.te_ptr[3];
	      Libr12_.te_ptr[3] = tmp_ptr;
	    }
	    for(int te_type=0; te_type
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#include 

#include 
#include 

using namespace sc;

void Int1eCints::edipole(int sh1, int sh2)
{
  const int ntypes = 3;    // integrals for x, y, z
  zero_buffers_vec_(ntypes);
  compute_doublet_info_(sh1, sh2);

  int maxam1 = int_shell1_->max_am();
  int minam1 = int_shell1_->min_am();
  int maxam2 = int_shell2_->max_am();
  int minam2 = int_shell2_->min_am();

  if (multipole_origin_.null()) {
    double d[3] = {0.0, 0.0, 0.0};
    set_multipole_origin(new DipoleData(d));
  }
  
  edipole_full_general_();
}


void Int1eCints::edipole_full_general_()
{
  int maxam1 = int_shell1_->max_am();
  int maxam2 = int_shell2_->max_am();
  const int ntypes = 3;      // integrals for x, y, z

  /* See if need to transform to spherical harmonics */
  bool need_cart2sph_transform = false;
  if (int_shell1_->has_pure() ||
      int_shell2_->has_pure())
    need_cart2sph_transform = true;

  /* See if contraction quartets need to be resorted into a shell quartet */
  bool need_sort_to_shell_doublet = false;
  int num_gen_shells = 0;
  if (int_shell1_->ncontraction() > 1)
    num_gen_shells++;
  if (int_shell2_->ncontraction() > 1)
    num_gen_shells++;
  if (maxam1 + maxam2 && num_gen_shells >= 1)
    need_sort_to_shell_doublet = true;

  /* Determine where integrals need to go at each stage */
  if (need_sort_to_shell_doublet) {
      prim_ints_ = cart_ints_;
      if (need_cart2sph_transform)
	contr_doublets_ = sphharm_ints_;
      else
	contr_doublets_ = cart_ints_;
      shell_doublet_ = target_ints_buffer_;
    }
    else {
      if (need_cart2sph_transform) {
	prim_ints_ = cart_ints_;
	contr_doublets_ = target_ints_buffer_;
	shell_doublet_ = target_ints_buffer_;
      }
      else {
	prim_ints_ = target_ints_buffer_;
	shell_doublet_ = target_ints_buffer_;
      }
    }

  /* Begin loops over primitives. */
  for (int p1=0; p1nprimitive(); p1++) {
    double a1 = int_shell1_->exponent(p1);
    for (int p2=0; p2nprimitive(); p2++) {
      double a2 = int_shell2_->exponent(p2);
      
      double gamma = a1+a2;
      double oog = 1.0/gamma;
      double over_pf = exp(-a1*a2*doublet_info_.AB2*oog)*sqrt(M_PI*oog)*M_PI*oog;
      
      double P[3], PA[3], PB[3], BO[3];
      for(int xyz=0; xyz<3; xyz++) {
	P[xyz] = (a1*doublet_info_.A[xyz] + a2*doublet_info_.B[xyz])*oog;
	PA[xyz] = P[xyz] - doublet_info_.A[xyz];
	PB[xyz] = P[xyz] - doublet_info_.B[xyz];
	BO[xyz] = doublet_info_.B[xyz] - multipole_origin_->origin[xyz];
      }

      OI_OSrecurs_(OIX_,OIY_,OIZ_,PA,PB,gamma,maxam1,maxam2+1);

      /*--- contract each buffer into appropriate location ---*/
      double *ints_buf = prim_ints_;
      for (int gc1=0; gc1ncontraction(); gc1++) {
	double norm1 = int_shell1_->coefficient_unnorm(gc1,p1);
	int am1 = int_shell1_->am(gc1);
	for (int gc2=0; gc2ncontraction(); gc2++) {
	  double norm2 = int_shell2_->coefficient_unnorm(gc2,p2);
	  int am2 = int_shell2_->am(gc2);
	  double total_pf = over_pf * norm1 * norm2;
	  
	  int k1,l1,m1,k2,l2,m2;
	  FOR_CART(k1,l1,m1,am1)
	    FOR_CART(k2,l2,m2,am2)
	      double x0 = OIX_[k1][k2];
	      double y0 = OIY_[l1][l2];
	      double z0 = OIZ_[m1][m2];
	      double x1 = OIX_[k1][k2+1];
	      double y1 = OIY_[l1][l2+1];
	      double z1 = OIZ_[m1][m2+1];
	      double mx = -total_pf * (x1 + BO[0]*x0) * y0 * z0;
	      double my = -total_pf * (y1 + BO[1]*y0) * z0 * x0;
	      double mz = -total_pf * (z1 + BO[2]*z0) * x0 * y0;
	      *(ints_buf++) += mx;
	      *(ints_buf++) += my;
	      *(ints_buf++) += mz;
	    END_FOR_CART
	  END_FOR_CART
	  
	}
      }
    }
  }

  if (need_cart2sph_transform)
    transform_contrquartets_vec_(ntypes, prim_ints_,contr_doublets_);

  if (need_sort_to_shell_doublet)
    sort_contrdoublets_to_shelldoublet_vec_(ntypes, contr_doublets_,shell_doublet_);
}


/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
����������������������mpqc-2.3.1/src/lib/chemistry/qc/cints/equadrupole.cc������������������������������������������������0000644�0013352�0000144�00000012760�10161342721�021761� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// equadrupole.cc
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#include 

#include 
#include 

using namespace sc;

void Int1eCints::equadrupole(int sh1, int sh2)
{
  const int ntypes = 6;    // integrals for xx, xy, xz,, yy, yz, zz
  zero_buffers_vec_(ntypes);
  compute_doublet_info_(sh1, sh2);

  int maxam1 = int_shell1_->max_am();
  int minam1 = int_shell1_->min_am();
  int maxam2 = int_shell2_->max_am();
  int minam2 = int_shell2_->min_am();

  if (multipole_origin_.null()) {
    double d[3] = {0.0, 0.0, 0.0};
    set_multipole_origin(new DipoleData(d));
  }
  
  equadrupole_full_general_();
}


void Int1eCints::equadrupole_full_general_()
{
  int maxam1 = int_shell1_->max_am();
  int maxam2 = int_shell2_->max_am();
  const int ntypes = 6;      // integrals for xx, xy, xz, yy, yz, zz

  /* See if need to transform to spherical harmonics */
  bool need_cart2sph_transform = false;
  if (int_shell1_->has_pure() ||
      int_shell2_->has_pure())
    need_cart2sph_transform = true;

  /* See if contraction quartets need to be resorted into a shell quartet */
  bool need_sort_to_shell_doublet = false;
  int num_gen_shells = 0;
  if (int_shell1_->ncontraction() > 1)
    num_gen_shells++;
  if (int_shell2_->ncontraction() > 1)
    num_gen_shells++;
  if (maxam1 + maxam2 && num_gen_shells >= 1)
    need_sort_to_shell_doublet = true;

  /* Determine where integrals need to go at each stage */
  if (need_sort_to_shell_doublet) {
      prim_ints_ = cart_ints_;
      if (need_cart2sph_transform)
	contr_doublets_ = sphharm_ints_;
      else
	contr_doublets_ = cart_ints_;
      shell_doublet_ = target_ints_buffer_;
    }
    else {
      if (need_cart2sph_transform) {
	prim_ints_ = cart_ints_;
	contr_doublets_ = target_ints_buffer_;
	shell_doublet_ = target_ints_buffer_;
      }
      else {
	prim_ints_ = target_ints_buffer_;
	shell_doublet_ = target_ints_buffer_;
      }
    }

  /* Begin loops over primitives. */
  for (int p1=0; p1nprimitive(); p1++) {
    double a1 = int_shell1_->exponent(p1);
    for (int p2=0; p2nprimitive(); p2++) {
      double a2 = int_shell2_->exponent(p2);
      
      double gamma = a1+a2;
      double oog = 1.0/gamma;
      double over_pf = exp(-a1*a2*doublet_info_.AB2*oog)*sqrt(M_PI*oog)*M_PI*oog;
      
      double P[3], PA[3], PB[3], BO[3];
      for(int xyz=0; xyz<3; xyz++) {
	P[xyz] = (a1*doublet_info_.A[xyz] + a2*doublet_info_.B[xyz])*oog;
	PA[xyz] = P[xyz] - doublet_info_.A[xyz];
	PB[xyz] = P[xyz] - doublet_info_.B[xyz];
	BO[xyz] = doublet_info_.B[xyz] - multipole_origin_->origin[xyz];
      }

      OI_OSrecurs_(OIX_,OIY_,OIZ_,PA,PB,gamma,maxam1,maxam2+2);

      /*--- contract each buffer into appropriate location ---*/
      double *ints_buf = prim_ints_;
      for (int gc1=0; gc1ncontraction(); gc1++) {
	double norm1 = int_shell1_->coefficient_unnorm(gc1,p1);
	int am1 = int_shell1_->am(gc1);
	for (int gc2=0; gc2ncontraction(); gc2++) {
	  double norm2 = int_shell2_->coefficient_unnorm(gc2,p2);
	  int am2 = int_shell2_->am(gc2);
	  double total_pf = over_pf * norm1 * norm2;
	  
	  int k1,l1,m1,k2,l2,m2;
	  FOR_CART(k1,l1,m1,am1)
	    FOR_CART(k2,l2,m2,am2)
	      double x0 = OIX_[k1][k2];
	      double y0 = OIY_[l1][l2];
	      double z0 = OIZ_[m1][m2];
	      double x1 = OIX_[k1][k2+1];
	      double y1 = OIY_[l1][l2+1];
	      double z1 = OIZ_[m1][m2+1];
	      double x2 = OIX_[k1][k2+2];
	      double y2 = OIY_[l1][l2+2];
	      double z2 = OIZ_[m1][m2+2];
	      double mxx = -total_pf * (x2 + 2*BO[0]*x1 + BO[0]*BO[0]*x0) * y0 * z0;
	      double myy = -total_pf * (y2 + 2*BO[1]*y1 + BO[1]*BO[1]*y0) * z0 * x0;
	      double mzz = -total_pf * (z2 + 2*BO[2]*z1 + BO[2]*BO[2]*z0) * x0 * y0;
	      double mxy = -total_pf * (x1 + BO[0]*x0) * (y1 + BO[1]*y0) * z0;
	      double mxz = -total_pf * (x1 + BO[0]*x0) * (z1 + BO[2]*z0) * y0;
	      double myz = -total_pf * (y1 + BO[1]*y0) * (z1 + BO[2]*z0) * x0;
	      *(ints_buf++) += mxx;
	      *(ints_buf++) += mxy;
	      *(ints_buf++) += mxz;
	      *(ints_buf++) += myy;
	      *(ints_buf++) += myz;
	      *(ints_buf++) += mzz;
	    END_FOR_CART
	  END_FOR_CART
	  
	}
      }
    }
  }

  if (need_cart2sph_transform)
    transform_contrquartets_vec_(ntypes, prim_ints_,contr_doublets_);

  if (need_sort_to_shell_doublet)
    sort_contrdoublets_to_shelldoublet_vec_(ntypes, contr_doublets_,shell_doublet_);
}


/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
����������������mpqc-2.3.1/src/lib/chemistry/qc/cints/eri.cc��������������������������������������������������������0000644�0013352�0000144�00000015546�10103036420�020207� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// eri.cc
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#include 
#include 
#include 
#ifdef DMALLOC
#include 
#endif

#define STORE_PAIR_DATA 1

using namespace std;
using namespace sc;

// This global object initializes the static interface of libint
LibintStaticInterface LibintStaticInitializer;

inline int max(int a,int b) { return (a > b) ? a : b;}
inline void fail()
{
  ExEnv::errn() << scprintf("failing module:\n%s",__FILE__) << endl;
  abort();
}

EriCints::EriCints(Integral *integral,
		   const Ref& b1,
		   const Ref& b2,
		   const Ref& b3,
		   const Ref& b4,
		   size_t storage) :
  Int2eCints(integral,b1,b2,b3,b4,storage)
{
  // The static part of Libint's interface is automatically initialized in libint.cc
  int l1 = bs1_->max_angular_momentum();
  int l2 = bs2_->max_angular_momentum();
  int l3 = bs3_->max_angular_momentum();
  int l4 = bs4_->max_angular_momentum();
  int lmax = max(max(l1,l2),max(l3,l4));
  if (lmax + 1 > LIBINT_MAX_AM) {
    ExEnv::errn() << scprintf("libint: the maximum angular momentum of the basis\n");
    ExEnv::errn() << scprintf("is too high - need to recompile libint\n");
    fail();
  }

  /*--- Initialize storage ---*/
  int max_num_prim_comb = bs1_->max_nprimitive_in_shell()*
    bs2_->max_nprimitive_in_shell()*
    bs3_->max_nprimitive_in_shell()*
    bs4_->max_nprimitive_in_shell();
  int max_cart_target_size = bs1_->max_ncartesian_in_shell()*bs2_->max_ncartesian_in_shell()*
    bs3_->max_ncartesian_in_shell()*bs4_->max_ncartesian_in_shell();
  int max_target_size = bs1_->max_nfunction_in_shell()*bs2_->max_nfunction_in_shell()*
    bs3_->max_nfunction_in_shell()*bs4_->max_nfunction_in_shell();
  size_t storage_needed = libint_storage_required(lmax,max_num_prim_comb)*sizeof(REALTYPE) +
    (max_target_size+max_cart_target_size)*sizeof(double);
  init_libint(&Libint_,lmax,max_num_prim_comb);
  target_ints_buffer_ = new double[max_target_size];
  cart_ints_ = new double[max_cart_target_size];
  if (bs1_->has_pure() || bs2_->has_pure() || bs3_->has_pure() || bs4_->has_pure() ||
      bs1_->max_ncontraction() != 1 || bs2_->max_ncontraction() != 1 ||
      bs3_->max_ncontraction() != 1 || bs4_->max_ncontraction() != 1) {
    sphharm_ints_ = new double[max_target_size];
    storage_needed += max_target_size*sizeof(double);
  }
  else {
    sphharm_ints_ = 0;
  }
  if (l1 || l2 || l3 || l4) {
    perm_ints_ = new double[max_target_size];
    storage_needed += max_target_size*sizeof(double);
  }
  else
    perm_ints_ = 0;

  // See if can store primitive-pair data
  size_t primitive_pair_storage_estimate = (bs1_->nprimitive()*bs2_->nprimitive() + 
    bs3_->nprimitive()*bs4_->nprimitive())*sizeof(prim_pair_t);
  //  ExEnv::errn() << scprintf("need %d bytes to store primitive pair data\n",primitive_pair_storage_estimate);
#if STORE_PAIR_DATA
  shell_pairs12_ = new ShellPairsCints(bs1_,bs2_);
  if ( (bs1_ == bs3_ && bs2_ == bs4_) /*||
       // if this is (ab|ba) case -- should i try to save storage?
       (bs1_ == bs4_ && bs2_ == bs3_)*/ )
    shell_pairs34_ = new ShellPairsCints(shell_pairs12_);
  else
    shell_pairs34_ = new ShellPairsCints(bs3_,bs4_);
  storage_needed += primitive_pair_storage_estimate;
#endif

  storage_used_ = storage_needed;
  // Check if storage_ > storage_needed
  check_storage_();

  int mmax = bs1_->max_angular_momentum() +
    bs2_->max_angular_momentum() +
    bs3_->max_angular_momentum() +
    bs4_->max_angular_momentum();
  Fm_Eval_ = new FJT(mmax);
}


EriCints::~EriCints()
{ 
  free_libint(&Libint_);
  delete[] target_ints_buffer_;
  delete[] cart_ints_;
  if (sphharm_ints_)
    delete[] sphharm_ints_;
  if (perm_ints_)
    delete[] perm_ints_;
#ifdef DMALLOC
  dmalloc_shutdown();
#endif
}

size_t
EriCints::storage_required(const Ref& b1,
			   const Ref& b2,
			   const Ref& b3,
			   const Ref& b4)
{
  Ref bs1 = b1;
  Ref bs2 = b2;
  Ref bs3 = b3;
  Ref bs4 = b4;

  if (bs2.null())
    bs2 = bs1;
  if (bs3.null())
    bs3 = bs1;
  if (bs4.null())
    bs4 = bs1;

  int l1 = bs1->max_angular_momentum();
  int l2 = bs2->max_angular_momentum();
  int l3 = bs3->max_angular_momentum();
  int l4 = bs4->max_angular_momentum();
  int lmax = max(max(l1,l2),max(l3,l4));

  size_t storage_required = storage_required_(bs1,bs2,bs3,bs4);

  int max_num_prim_comb = bs1->max_nprimitive_in_shell()*
    bs2->max_nprimitive_in_shell()*
    bs3->max_nprimitive_in_shell()*
    bs4->max_nprimitive_in_shell();
  int max_cart_target_size = bs1->max_ncartesian_in_shell()*bs2->max_ncartesian_in_shell()*
    bs3->max_ncartesian_in_shell()*bs4->max_ncartesian_in_shell();
  int max_target_size = bs1->max_nfunction_in_shell()*bs2->max_nfunction_in_shell()*
    bs3->max_nfunction_in_shell()*bs4->max_nfunction_in_shell();

  storage_required += libint_storage_required(lmax,max_num_prim_comb)*sizeof(REALTYPE) +
    (max_target_size+max_cart_target_size)*sizeof(double);

  if (bs1->has_pure() || bs2->has_pure() || bs3->has_pure() || bs4->has_pure() ||
      bs1->max_ncontraction() != 1 || bs2->max_ncontraction() != 1 ||
      bs3->max_ncontraction() != 1 || bs4->max_ncontraction() != 1) {
    storage_required += max_target_size*sizeof(double);
  }

  if (l1 || l2 || l3 || l4) {
    storage_required += max_target_size*sizeof(double);
  }

  // See if can store primitive-pair data
  size_t primitive_pair_storage_estimate = (bs1->nprimitive()*bs2->nprimitive() + 
    bs3->nprimitive()*bs4->nprimitive())*sizeof(prim_pair_t);
#if STORE_PAIR_DATA
  storage_required += primitive_pair_storage_estimate;
#endif

  return storage_required;
}


/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
����������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/cints/eri.h���������������������������������������������������������0000644�0013352�0000144�00000010115�07620332024�020045� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// eri.h
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma interface
#endif

#ifndef _chemistry_qc_cints_eri_h
#define _chemistry_qc_cints_eri_h

#include 

#include 
#include 
#include 
#include 
#include 
extern "C" {
#include 
}

namespace sc {

class Integral;

/** EriCints is a specialization of Int2eCints that computes electron repulsion integrals */
class EriCints: public Int2eCints {
  private:

    // Storage for target integrals
    double *target_ints_buffer_;

    /*--- Intermediate scratch arrays (may be used in new[] and delete[]) ---*/
    double *cart_ints_;       // cartesian integrals, in by-contraction-quartet order
    double *sphharm_ints_;    // transformed integrals, in by-contraction-quartet order
    double *perm_ints_;       // redundant target integrals in shell quartet order, shells permuted

    /*--- Pointers to scratch arrays (never used in new[] and delete[]) ---*/
    double *prim_ints_;       // this points to the appropriate location for raw integrals
    double *contr_quartets_;
    double *shell_quartet_;

    /*--- Precomputed data ---*/
    Ref shell_pairs12_;
    Ref shell_pairs34_;

    /*--- Internally used "interfaces" ---*/
    struct {
      int p12, p34, p13p24;           // flags indicating if functions were permuted
      ShellPairCints *shell_pair12, *shell_pair34;   // Shell pairs corresponding to the original
                                                     // (before permutation) order of shell
      int *op1, *op2, *op3, *op4;     // pointers to the primitive indices in the original order
      /////////// The rest of data has been permuted according to p12, p34, p13p24
      double A[3], B[3], C[3], D[3];
      double AB2, CD2;
      int gc1, gc2, gc3, gc4;
      int p1, p2, p3, p4;
      int am;
    } quartet_info_;
    void eri_quartet_data_(prim_data *Data, double scale);
    /*--- Compute engines ---*/
    Libint_t Libint_;
    Ref Fm_Eval_;
  
  public:
    EriCints(Integral *,
	     const Ref&,
	     const Ref&,
	     const Ref&,
	     const Ref&,
	     size_t storage);
    ~EriCints();

    double *buffer(TwoBodyInt::tbint_type te_type) const {
      if (te_type == TwoBodyInt::eri) return target_ints_buffer_;
      else return 0;
    }

    static size_t storage_required(const Ref& b1,
				   const Ref& b2 = 0,
				   const Ref& b3 = 0,
				   const Ref& b4 = 0);
    
    // evaluate ERIs (Coulomb)
    void compute_quartet(int*, int*, int*, int*);
};

#include 

/* LibintStaticInterface is an initializer class for the static part
   of libint's interface (one per executable) */
class LibintStaticInterface {
    bool ready;

    public:
    LibintStaticInterface() { init_libint_base(); ready = true; }
    ~LibintStaticInterface() { ready = false; }
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/cints/eri_quartet_data.h��������������������������������������������0000644�0013352�0000144�00000010775�10161342721�022616� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// eri_quartet_data.h
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_cints_eriquartetdata_h
#define _chemistry_qc_cints_eriquartetdata_h

#include 

/*--------------------------------------------------------------------------------
  This function computes constants used in OSRR for a given quartet of primitives
 --------------------------------------------------------------------------------*/
inline void EriCints::eri_quartet_data_(prim_data *Data, double scale)
{
#define STATIC_OO2NP1
#include "static.h"

  /*----------------
    Local variables
   ----------------*/
  double P[3], Q[3], PQ[3], W[3];
  double small_T = 1E-15;       /*--- Use only one term in Taylor expansion of Fj(T) if T < small_T ---*/

  int p1 = quartet_info_.p1;
  int p2 = quartet_info_.p2;
  int p3 = quartet_info_.p3;
  int p4 = quartet_info_.p4;
  
  double a1 = int_shell1_->exponent(quartet_info_.p1);
  double a2 = int_shell2_->exponent(quartet_info_.p2);
  double a3 = int_shell3_->exponent(quartet_info_.p3);
  double a4 = int_shell4_->exponent(quartet_info_.p4);

  prim_pair_t* pair12;
  prim_pair_t* pair34;
  if (!quartet_info_.p13p24) {
    pair12 = quartet_info_.shell_pair12->prim_pair(*quartet_info_.op1,*quartet_info_.op2);
    pair34 = quartet_info_.shell_pair34->prim_pair(*quartet_info_.op3,*quartet_info_.op4);
  }
  else {
    pair12 = quartet_info_.shell_pair34->prim_pair(*quartet_info_.op3,*quartet_info_.op4);
    pair34 = quartet_info_.shell_pair12->prim_pair(*quartet_info_.op1,*quartet_info_.op2);
  }
  
  double zeta = pair12->gamma;
  double eta = pair34->gamma;
  double ooz = 1.0/zeta;
  double oon = 1.0/eta;
  double oozn = 1.0/(zeta+eta);
  Data->poz = eta*oozn;
  double rho = zeta*Data->poz;
  
  double t1 = M_PI*ooz;
  double t2 = M_PI*oon;
  double pfac_norm = int_shell1_->coefficient_unnorm(quartet_info_.gc1,p1)*
  int_shell2_->coefficient_unnorm(quartet_info_.gc2,p2)*
  int_shell3_->coefficient_unnorm(quartet_info_.gc3,p3)*
  int_shell4_->coefficient_unnorm(quartet_info_.gc4,p4);
  double pfac = 2.0*sqrt(rho*M_1_PI)*scale*pair12->ovlp*pair34->ovlp*pfac_norm;

  P[0] = pair12->P[0];
  P[1] = pair12->P[1];
  P[2] = pair12->P[2];
  Q[0] = pair34->P[0];
  Q[1] = pair34->P[1];
  Q[2] = pair34->P[2];
  PQ[0] = P[0] - Q[0];
  PQ[1] = P[1] - Q[1];
  PQ[2] = P[2] - Q[2];
  double PQ2 = PQ[0]*PQ[0];
  PQ2 += PQ[1]*PQ[1];
  PQ2 += PQ[2]*PQ[2];
  double T = rho*PQ2;

  if (!quartet_info_.am) {
    double *fjttable = Fm_Eval_->values(0,T);
    Data->F[0] = fjttable[0]*pfac;
  }
  else {
    Data->oo2zn = 0.5*oozn;
    Data->pon = zeta*oozn;
    Data->oo2z = 0.5/zeta;
    Data->oo2n = 0.5/eta;
    W[0] = (zeta*P[0] + eta*Q[0])*oozn;
    W[1] = (zeta*P[1] + eta*Q[1])*oozn;
    W[2] = (zeta*P[2] + eta*Q[2])*oozn;
    
    if(T < small_T){ 
      for(int i=0; i<=quartet_info_.am; i++) 
	Data->F[i] = oo2np1[i]*pfac;
    }
    else {
      double *fjttable = Fm_Eval_->values(quartet_info_.am,T);
      for(int i=0;i<=quartet_info_.am;i++)
	Data->F[i] = fjttable[i]*pfac;
    }

    /* PA */
    Data->U[0][0] = P[0] - quartet_info_.A[0];
    Data->U[0][1] = P[1] - quartet_info_.A[1];
    Data->U[0][2] = P[2] - quartet_info_.A[2];
    /* QC */
    Data->U[2][0] = Q[0] - quartet_info_.C[0];
    Data->U[2][1] = Q[1] - quartet_info_.C[1];
    Data->U[2][2] = Q[2] - quartet_info_.C[2];
    /* WP */
    Data->U[4][0] = W[0] - P[0];
    Data->U[4][1] = W[1] - P[1];
    Data->U[4][2] = W[2] - P[2];
    /* WQ */
    Data->U[5][0] = W[0] - Q[0];
    Data->U[5][1] = W[1] - Q[1];
    Data->U[5][2] = W[2] - Q[2];
  }

  return;
}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
���mpqc-2.3.1/src/lib/chemistry/qc/cints/fjt.cc��������������������������������������������������������0000644�0013352�0000144�00000013544�10161342721�020217� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// fjt.cc
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

/* These routines are based on the gamfun program of
 * Trygve Ulf Helgaker (fall 1984)
 * and calculates the incomplete gamma function as
 * described by McMurchie & Davidson, J. Comp. Phys. 26 (1978) 218.
 * The original routine computed the function for maximum j = 20.
 */

#include 
#include 

#include 
#include 

using namespace std;

/*------------------------------------------------------
  Initialize Taylor_Fm_Eval object (computes incomplete
  gamma function via Taylor interpolation)
 ------------------------------------------------------*/
Taylor_Fjt_Eval::Taylor_Fjt_Eval(unsigned int mmax, double accuracy)
{
  int i, m;
  int T_idx;
  double T, T_new;
  double egamma, func, dfuncdT;
  double term, sum, denom, rel_error;

  cutoff = epsilon;
  /*---------------------------------------
    We are doing Taylor interpolation with
    n=TAYLOR_ORDER terms here:
    error <= delT^n/(n+1)!
   ---------------------------------------*/
  order_interp = TAYLOR_ORDER;
  delT = 2.0*pow(cutoff*fac[order_interp+1],
			1.0/order_interp);
  max_m = mmax + order_interp - 1;

  /*------------------------------------------------
     Check if Taylor_Fm_Eval has been initialized with
     the same mmax before:
     2) yes  - re-initialize again
     3) no - initialize
   ------------------------------------------------*/
  if (grid != NULL || T_crit != NULL) {
    free_Taylor_Fm_Eval();
  }
  
  T_crit = new double[max_m + 1];   /*--- m=0 is included! ---*/
  max_T = 0;
  /*--- Figure out T_crit for each m and put into the T_crit ---*/
  for(m=max_m;m>=0;m--) {
    /*------------------------------------------
      Newton-Raphson method to solve
      T^{m-0.5}*exp(-T) = epsilon*Gamma(m+0.5)
      The solution is the max T for which to do
      the interpolation
     ------------------------------------------*/
    T = -log(epsilon);
    egamma = epsilon*sqrt(M_PI)*df[2*m]/pow(2,m);
    T_new = T;
    do {
      T = T_new;
      func = pow(T,m-0.5) * exp(-T) - egamma;
      dfuncdT = ((m-0.5) * pow(T,m-1.5) - pow(T,m-0.5)) * exp(-T);
      if (dfuncdT >= 0.0) {
	T_new *= 2.5;
	continue;
      }
      T_new = T - func/dfuncdT;
      if ( T_new <= 0.0 ) {
	T_new = T / 2.0;
      }
    } while (fabs(func/egamma) >= SOFT_ZERO);
    T_crit[m] = T_new;
    T_idx = floor(T_new/delT);
    if (T_idx > max_T)
      max_T = T_idx;
  }

  /*-------------------------------------------------------
    Tabulate the gamma function from t=delT to T_crit[m]:
    1) include T=0 though the table is empty for T=0 since
       Fm(0) is simple to compute
    2) modified MacLaurin series converges fastest for
       the largest m -> use it to compute Fmmax(T)
       see JPC 94, 5564 (1990).
    3) then either use the series to compute the rest
       of the row or maybe use downward recursion
   -------------------------------------------------------*/
  grid = block_matrix(max_T+1,max_m+1);
  /*--- do the mmax first ---*/
  for(m=0;m<=max_m;m++)
  for(T_idx = max_T;
      T_idx >= 0;
      T_idx--) {
    T = T_idx*delT;
    denom = (m+0.5);
    term = 0.5*exp(-T)/denom;
    sum = term;
    do {
      denom += 1.0;
      term *= T/denom;
      sum += term;
      rel_error = term/sum;
    } while (rel_error >= cutoff);

    grid[T_idx][m] = sum;
  }

}

Taylor_Fjt_Eval::~Taylor_Fm_Eval()
{
  delete[] T_crit;
  T_crit = NULL;
  free_block(grid);
  grid = NULL;
}

/* Using the tabulated incomplete gamma function in gtable, compute
 * the incomplete gamma function for a particular wval for all 0<=j<=J.
 * The result is placed in the global intermediate int_fjttable.
 */
double *
Taylor_Fjt_Eval::compute_Fjt(double T, unsigned int l)
{

    int m;
  unsigned int T_ind;
  double T_crit, two_T, exp_mT, h, F_m, F_mp1;
  double *F_row;

#define STATIC_OO2NP1
#define STATIC_OON
#include "static.h"

  T_crit = Taylor_Fm_Eval.T_crit[l];
  two_T = 2.0*T;

  /*------------------------
    First compute Fl(T) ...
   ------------------------*/
  if (T > T_crit) {
    /*--- Asymptotic formula ---*/
    F[l] = df[2*l]*sqrt(M_PI/2)/pow(two_T,l+0.5);
  }
  else {
    /*--- Taylor interpolation ---*/
    T_ind = floor(0.5+T/Taylor_Fm_Eval.delT);
    h = T_ind*Taylor_Fm_Eval.delT - T;
    F_row = Taylor_Fm_Eval.grid[T_ind] + l;
    F[l] =          F_row[0] +
	         h*(F_row[1] +
	  oon[2]*h*(F_row[2] +
	  oon[3]*h*(F_row[3] +
	  oon[4]*h*(F_row[4] +
	  oon[5]*h*(F_row[5])))));
  }

  /*------------------------------------
    And then do downward recursion in m
   ------------------------------------*/
  if (l > 0) {
    F_mp1 = F[l];
    exp_mT = exp(-T);
    for(m=l-1;m>=0;m--) {
      F_m = (exp_mT + two_T*F_mp1)*oo2np1[m];
      F[m] = F_m;
      F_mp1 = F_m;
    }
  }

  return Fjt_buffer;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/cints/fjt.h���������������������������������������������������������0000644�0013352�0000144�00000004605�07620332024�020060� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// fjt.h
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma interface
#endif

#ifndef _chemistry_qc_cints_fjt_h
#define _chemistry_qc_cints_fjt_h

#include 

class Taylor_Fjt_Eval : public RefCount {
  private:
    double **grid;            /* Table of "exact" Fm(T) values. Row index corresponds to
				 values of T (max_T+1 rows), column index to values
				 of m (max_m+1 columns) */
    double delT;              /* The step size for T, depends on cutoff */
    double cutoff;            /* Tolerance cutoff used in all computations of Fm(T) */
    int order_interp;         /* Order of (Taylor) interpolation */
    int max_m;                /* Maximum value of m in the table, depends on cutoff
				 and the number of terms in Taylor interpolation */
    int max_T;                /* Maximum index of T in the table, depends on cutoff
			         and m */
    double *T_crit;           /* Maximum T for each row, depends on cutoff;
				 for a given m and T_idx <= max_T_idx[m] use Taylor interpolation,
				 for a given m and T_idx > max_T_idx[m] use the asymptotic formula */
    double *Fjt_buffer;       /* Here computed values of Fj(T) are stored */

  public:
    Taylor_Fjt_Eval(unsigned int mmax, double accuracy);
    ~Taylor_Fjt_Eval();
    double *compute_Fjt(double T, unsigned int l);  /* The function which computes a set of Fm(T), 0<=m<=l
						       for given T and l */
};

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
���������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/cints/grt.cc��������������������������������������������������������0000644�0013352�0000144�00000016206�10103036420�020216� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// grt.cc
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#include 
#include 
#include 
#include 
#ifdef DMALLOC
#include 
#endif

#define STORE_PAIR_DATA 1

using namespace std;
using namespace sc;

// This global object initializes the static interface of libint
Libr12StaticInterface Libr12StaticInitializer;

inline int max(int a,int b) { return (a > b) ? a : b;}
inline void fail()
{
  ExEnv::errn() << scprintf("failing module:\n%s",__FILE__) << endl;
  abort();
}

GRTCints::GRTCints(Integral *integral,
		   const Ref& b1,
		   const Ref& b2,
		   const Ref& b3,
		   const Ref& b4,
		   size_t storage) :
  Int2eCints(integral,b1,b2,b3,b4,storage)
{
  // The static part of Libint's interface is automatically initialized in libint.cc
  int l1 = bs1_->max_angular_momentum();
  int l2 = bs2_->max_angular_momentum();
  int l3 = bs3_->max_angular_momentum();
  int l4 = bs4_->max_angular_momentum();
  int lmax = max(max(l1,l2),max(l3,l4));
  if (lmax + 1 > LIBR12_MAX_AM) {
    throw std::runtime_error("libr12: the maximum angular momentum of the basis"
                             "is too high - need to recompile libint");
  }

  /*--- Initialize storage ---*/
  int max_num_prim_comb = bs1_->max_nprimitive_in_shell()*
    bs2_->max_nprimitive_in_shell()*
    bs3_->max_nprimitive_in_shell()*
    bs4_->max_nprimitive_in_shell();
  int max_cart_target_size = bs1_->max_ncartesian_in_shell()*bs2_->max_ncartesian_in_shell()*
    bs3_->max_ncartesian_in_shell()*bs4_->max_ncartesian_in_shell();
  int max_target_size = bs1_->max_nfunction_in_shell()*bs2_->max_nfunction_in_shell()*
    bs3_->max_nfunction_in_shell()*bs4_->max_nfunction_in_shell();
  size_t storage_needed = libr12_storage_required(lmax,max_num_prim_comb)*sizeof(REALTYPE) +
    num_te_types_*(max_target_size+max_cart_target_size)*sizeof(double);
  init_libr12(&Libr12_,lmax,max_num_prim_comb);

  target_ints_buffer_[0]= new double[num_te_types_*max_target_size];
  cart_ints_[0] = new double[num_te_types_*max_cart_target_size];
  for(int te_type=1; te_typehas_pure() || bs2_->has_pure() || bs3_->has_pure() || bs4_->has_pure() ||
      bs1_->max_ncontraction() != 1 || bs2_->max_ncontraction() != 1 ||
      bs3_->max_ncontraction() != 1 || bs4_->max_ncontraction() != 1) {
    sphharm_ints_ = new double[max_target_size];
    storage_needed += max_target_size*sizeof(double);
  }
  else {
    sphharm_ints_ = 0;
  }
  if (l1 || l2 || l3 || l4) {
    perm_ints_ = new double[max_target_size];
    storage_needed += max_target_size*sizeof(double);
  }
  else
    perm_ints_ = 0;

  // See if can store primitive-pair data
  size_t primitive_pair_storage_estimate = (bs1_->nprimitive()*bs2_->nprimitive() + 
    bs3_->nprimitive()*bs4_->nprimitive())*sizeof(prim_pair_t);
  //  ExEnv::errn() << scprintf("need %d bytes to store primitive pair data\n",primitive_pair_storage_estimate);
#if STORE_PAIR_DATA
  shell_pairs12_ = new ShellPairsCints(bs1_,bs2_);
  if ( (bs1_ == bs3_ && bs2_ == bs4_) /*||
       // if this is (ab|ba) case -- should i try to save storage?
       (bs1_ == bs4_ && bs2_ == bs3_)*/ )
    shell_pairs34_ = new ShellPairsCints(shell_pairs12_);
  else
    shell_pairs34_ = new ShellPairsCints(bs3_,bs4_);
  storage_needed += primitive_pair_storage_estimate;
#endif

  storage_used_ = storage_needed;
  // Check if storage_ > storage_needed
  check_storage_();

  int mmax = bs1_->max_angular_momentum() +
    bs2_->max_angular_momentum() +
    bs3_->max_angular_momentum() +
    bs4_->max_angular_momentum();
  Fm_Eval_ = new FJT(mmax+1);
}


GRTCints::~GRTCints()
{ 
  free_libr12(&Libr12_);
  delete[] target_ints_buffer_[0];
  delete[] cart_ints_[0];
  if (sphharm_ints_)
    delete[] sphharm_ints_;
  if (perm_ints_)
    delete[] perm_ints_;
#ifdef DMALLOC
  dmalloc_shutdown();
#endif
}

size_t
GRTCints::storage_required(const Ref& b1,
			   const Ref& b2,
			   const Ref& b3,
			   const Ref& b4)
{
  Ref bs1 = b1;
  Ref bs2 = b2;
  Ref bs3 = b3;
  Ref bs4 = b4;

  if (bs2.null())
    bs2 = bs1;
  if (bs3.null())
    bs3 = bs1;
  if (bs4.null())
    bs4 = bs1;

  int l1 = bs1->max_angular_momentum();
  int l2 = bs2->max_angular_momentum();
  int l3 = bs3->max_angular_momentum();
  int l4 = bs4->max_angular_momentum();
  int lmax = max(max(l1,l2),max(l3,l4));

  size_t storage_required = storage_required_(bs1,bs2,bs3,bs4);

  int max_num_prim_comb = bs1->max_nprimitive_in_shell()*
    bs2->max_nprimitive_in_shell()*
    bs3->max_nprimitive_in_shell()*
    bs4->max_nprimitive_in_shell();
  int max_cart_target_size = bs1->max_ncartesian_in_shell()*bs2->max_ncartesian_in_shell()*
    bs3->max_ncartesian_in_shell()*bs4->max_ncartesian_in_shell();
  int max_target_size = bs1->max_nfunction_in_shell()*bs2->max_nfunction_in_shell()*
    bs3->max_nfunction_in_shell()*bs4->max_nfunction_in_shell();

  storage_required += libr12_storage_required(lmax,max_num_prim_comb)*sizeof(REALTYPE) +
    num_te_types_*(max_target_size+max_cart_target_size)*sizeof(double);

  if (bs1->has_pure() || bs2->has_pure() || bs3->has_pure() || bs4->has_pure() ||
      bs1->max_ncontraction() != 1 || bs2->max_ncontraction() != 1 ||
      bs3->max_ncontraction() != 1 || bs4->max_ncontraction() != 1) {
    storage_required += max_target_size*sizeof(double);
  }

  if (l1 || l2 || l3 || l4) {
    storage_required += max_target_size*sizeof(double);
  }

  // See if can store primitive-pair data
  size_t primitive_pair_storage_estimate = (bs1->nprimitive()*bs2->nprimitive() + 
    bs3->nprimitive()*bs4->nprimitive())*sizeof(prim_pair_t);
#if STORE_PAIR_DATA
  storage_required += primitive_pair_storage_estimate;
#endif

  return storage_required;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/cints/grt.h���������������������������������������������������������0000644�0013352�0000144�00000010572�07620332024�020071� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// grt.h
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma interface
#endif

#ifndef _chemistry_qc_cints_grt_h
#define _chemistry_qc_cints_grt_h

#include 

#include 
#include 
#include 
#include 
#include 
#include 

namespace sc {

class Integral;

/** GRTCints is a specialization of Int2eCints that computes two-electron integrals specific to linear R12 methods */
class GRTCints: public Int2eCints {
  private:
    // Number of integral types produced
//    static const int num_te_types_ = 4;
#define num_te_types_ 4

    // Storage for target integrals
    double *target_ints_buffer_[num_te_types_];

    /*--- Intermediate scratch arrays (may be used in new[] and delete[]) ---*/
    double *cart_ints_[num_te_types_];       // cartesian integrals, in by-contraction-quartet order
    double *sphharm_ints_;    // transformed integrals, in by-contraction-quartet order
    double *perm_ints_;       // redundant target integrals in shell quartet order, shells permuted

    /*--- Pointers to scratch arrays (never used in new[] and delete[]) ---*/
    double *prim_ints_[num_te_types_];       // this points to the appropriate location for raw integrals
    double *contr_quartets_[num_te_types_];
    double *shell_quartet_[num_te_types_];

    /*--- Precomputed data ---*/
    Ref shell_pairs12_;
    Ref shell_pairs34_;

    /*--- Internally used "interfaces" ---*/
    struct {
      int p12, p34, p13p24;           // flags indicating if functions were permuted
      ShellPairCints *shell_pair12, *shell_pair34;   // Shell pairs corresponding to the original
                                                     // (before permutation) order of shell
      int *op1, *op2, *op3, *op4;     // pointers to the primitive indices in the original order
      /////////// The rest of data has been permuted according to p12, p34, p13p24
      double A[3], B[3], C[3], D[3];
      double AB2, CD2;
      int gc1, gc2, gc3, gc4;
      int p1, p2, p3, p4;
      int am;
    } quartet_info_;
    void grt_quartet_data_(prim_data *Data, double scale);
    /*--- Compute engines ---*/
    Libr12_t Libr12_;
    Ref Fm_Eval_;
  
  public:
    GRTCints(Integral *,
	     const Ref&,
	     const Ref&,
	     const Ref&,
	     const Ref&,
	     size_t storage);
    ~GRTCints();

    double *buffer(TwoBodyInt::tbint_type te_type) const {
      if (te_type == TwoBodyInt::eri ||
	  te_type == TwoBodyInt::r12 ||
	  te_type == TwoBodyInt::r12t1 ||
	  te_type == TwoBodyInt::r12t2)
	return target_ints_buffer_[te_type];
      else
	return 0;
    }

    static size_t storage_required(const Ref& b1,
				   const Ref& b2 = 0,
				   const Ref& b3 = 0,
				   const Ref& b4 = 0);
    
    // evaluate integrals
    void compute_quartet(int*, int*, int*, int*);
};

#include 

/* Libr12StaticInterface is an initializer class for the static part
   of libr12's interface (one per executable) */
class Libr12StaticInterface {
    bool ready;

    public:
    Libr12StaticInterface() { init_libr12_base(); ready = true; }
    ~Libr12StaticInterface() { ready = false; }
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
��������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/cints/grt_quartet_data.h��������������������������������������������0000644�0013352�0000144�00000011426�07620332024�022626� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// grt_quartet_data.h
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_cints_grtquartetdata_h
#define _chemistry_qc_cints_grtquartetdata_h

#include 

/*--------------------------------------------------------------------------------
  This function computes constants used in OSRR for a given quartet of primitives
 --------------------------------------------------------------------------------*/
inline void GRTCints::grt_quartet_data_(prim_data *Data, double scale)
{
#define STATIC_OO2NP1
#include "static.h"

  /*----------------
    Local variables
   ----------------*/
  double P[3], Q[3], PQ[3], W[3];
  double small_T = 1E-15;       /*--- Use only one term in Taylor expansion of Fj(T) if T < small_T ---*/

  int p1 = quartet_info_.p1;
  int p2 = quartet_info_.p2;
  int p3 = quartet_info_.p3;
  int p4 = quartet_info_.p4;
  
  double a1 = int_shell1_->exponent(quartet_info_.p1);
  double a2 = int_shell2_->exponent(quartet_info_.p2);
  double a3 = int_shell3_->exponent(quartet_info_.p3);
  double a4 = int_shell4_->exponent(quartet_info_.p4);

  prim_pair_t* pair12;
  prim_pair_t* pair34;
  if (!quartet_info_.p13p24) {
    pair12 = quartet_info_.shell_pair12->prim_pair(*quartet_info_.op1,*quartet_info_.op2);
    pair34 = quartet_info_.shell_pair34->prim_pair(*quartet_info_.op3,*quartet_info_.op4);
  }
  else {
    pair12 = quartet_info_.shell_pair34->prim_pair(*quartet_info_.op3,*quartet_info_.op4);
    pair34 = quartet_info_.shell_pair12->prim_pair(*quartet_info_.op1,*quartet_info_.op2);
  }
  
  Data->twozeta_a = 2.0*a1;
  Data->twozeta_b = 2.0*a2;
  Data->twozeta_c = 2.0*a3;
  Data->twozeta_d = 2.0*a4;
  double zeta = pair12->gamma;
  double eta = pair34->gamma;
  double ooz = 1.0/zeta;
  double oon = 1.0/eta;
  double oozn = 1.0/(zeta+eta);
  Data->poz = eta*oozn;
  double rho = zeta*Data->poz;
  Data->oo2p = 0.5/rho;
  
  double pfac_norm = int_shell1_->coefficient_unnorm(quartet_info_.gc1,p1)*
  int_shell2_->coefficient_unnorm(quartet_info_.gc2,p2)*
  int_shell3_->coefficient_unnorm(quartet_info_.gc3,p3)*
  int_shell4_->coefficient_unnorm(quartet_info_.gc4,p4);
  double pfac = 2.0*sqrt(rho*M_1_PI)*scale*pair12->ovlp*pair34->ovlp*pfac_norm;

  P[0] = pair12->P[0];
  P[1] = pair12->P[1];
  P[2] = pair12->P[2];
  Q[0] = pair34->P[0];
  Q[1] = pair34->P[1];
  Q[2] = pair34->P[2];
  PQ[0] = P[0] - Q[0];
  PQ[1] = P[1] - Q[1];
  PQ[2] = P[2] - Q[2];
  double PQ2 = PQ[0]*PQ[0];
  PQ2 += PQ[1]*PQ[1];
  PQ2 += PQ[2]*PQ[2];
  double T = rho*PQ2;

  Data->oo2zn = 0.5*oozn;
  Data->pon = zeta*oozn;
  Data->oo2z = 0.5/zeta;
  Data->oo2n = 0.5/eta;
  W[0] = (zeta*P[0] + eta*Q[0])*oozn;
  W[1] = (zeta*P[1] + eta*Q[1])*oozn;
  W[2] = (zeta*P[2] + eta*Q[2])*oozn;
    
  if(T < small_T){ 
    for(int i=0; i<=quartet_info_.am+1; i++) 
      Data->F[i] = oo2np1[i]*pfac;
  }
  else {
    double *fjttable = Fm_Eval_->values(quartet_info_.am+1,T);
    for(int i=0;i<=quartet_info_.am+1;i++)
      Data->F[i] = fjttable[i]*pfac;
  }

  Data->ss_r12_ss = 2.0*Data->oo2p*Data->F[0] + PQ2*(Data->F[0] - Data->F[1]);

  /* PA */
  Data->U[0][0] = P[0] - quartet_info_.A[0];
  Data->U[0][1] = P[1] - quartet_info_.A[1];
  Data->U[0][2] = P[2] - quartet_info_.A[2];
  /* QA */
  Data->U[1][0] = Q[0] - quartet_info_.A[0];
  Data->U[1][1] = Q[1] - quartet_info_.A[1];
  Data->U[1][2] = Q[2] - quartet_info_.A[2];
  /* QC */
  Data->U[2][0] = Q[0] - quartet_info_.C[0];
  Data->U[2][1] = Q[1] - quartet_info_.C[1];
  Data->U[2][2] = Q[2] - quartet_info_.C[2];
  /* PC */
  Data->U[3][0] = P[0] - quartet_info_.C[0];
  Data->U[3][1] = P[1] - quartet_info_.C[1];
  Data->U[3][2] = P[2] - quartet_info_.C[2];
  /* WP */
  Data->U[4][0] = W[0] - P[0];
  Data->U[4][1] = W[1] - P[1];
  Data->U[4][2] = W[2] - P[2];
  /* WQ */
  Data->U[5][0] = W[0] - Q[0];
  Data->U[5][1] = W[1] - Q[1];
  Data->U[5][2] = W[2] - Q[2];

  return;
}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/cints/hcore.cc������������������������������������������������������0000644�0013352�0000144�00000024546�10161342721�020540� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// hcore.cc
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#include 

#include 
#include 

using namespace sc;

void Int1eCints::hcore(int sh1, int sh2)
{
  zero_buffers_();
  compute_doublet_info_(sh1, sh2);

  int maxam1 = int_shell1_->max_am();
  int minam1 = int_shell1_->min_am();
  int maxam2 = int_shell2_->max_am();
  int minam2 = int_shell2_->min_am();
  
  if (maxam1 != minam1 || maxam2 != minam2) {
    // fail();
    hcore_full_general_();
  }
  else {
    hcore_full_general_();
  }
}


void Int1eCints::hcore_full_general_()
{
  int maxam1 = int_shell1_->max_am();
  int maxam2 = int_shell2_->max_am();
  int z1weight = 1;
  int y1weight = maxam1 + 1;
  int x1weight = y1weight * y1weight; 
  int z2weight = 1;
  int y2weight = maxam2 + 1;
  int x2weight = y2weight * y2weight; 

  /* See if need to transform to spherical harmonics */
  bool need_cart2sph_transform = false;
  if (int_shell1_->has_pure() ||
      int_shell2_->has_pure())
    need_cart2sph_transform = true;

  /* See if contraction quartets need to be resorted into a shell quartet */
  bool need_sort_to_shell_doublet = false;
  int num_gen_shells = 0;
  if (int_shell1_->ncontraction() > 1)
    num_gen_shells++;
  if (int_shell2_->ncontraction() > 1)
    num_gen_shells++;
  if (maxam1 + maxam2 && num_gen_shells >= 1)
    need_sort_to_shell_doublet = true;

  /* Determine where integrals need to go at each stage */
  if (need_sort_to_shell_doublet) {
      prim_ints_ = cart_ints_;
      if (need_cart2sph_transform)
	contr_doublets_ = sphharm_ints_;
      else
	contr_doublets_ = cart_ints_;
      shell_doublet_ = target_ints_buffer_;
    }
    else {
      if (need_cart2sph_transform) {
	prim_ints_ = cart_ints_;
	contr_doublets_ = target_ints_buffer_;
	shell_doublet_ = target_ints_buffer_;
      }
      else {
	prim_ints_ = target_ints_buffer_;
	shell_doublet_ = target_ints_buffer_;
      }
    }

  /* Begin loops over primitives. */
  for (int p1=0; p1nprimitive(); p1++) {
    double a1 = int_shell1_->exponent(p1);
    for (int p2=0; p2nprimitive(); p2++) {
      double a2 = int_shell2_->exponent(p2);
      
      double gamma = a1+a2;
      double oog = 1.0/gamma;
      double over_pf = exp(-a1*a2*doublet_info_.AB2*oog)*sqrt(M_PI*oog)*M_PI*oog;
      
      double P[3], PA[3], PB[3], PC[3];
      for(int xyz=0; xyz<3; xyz++) {
	P[xyz] = (a1*doublet_info_.A[xyz] + a2*doublet_info_.B[xyz])*oog;
	PA[xyz] = P[xyz] - doublet_info_.A[xyz];
	PB[xyz] = P[xyz] - doublet_info_.B[xyz];
      }

      OI_OSrecurs_(OIX_,OIY_,OIZ_,PA,PB,gamma,maxam1+2,maxam2+2);

      /*--- contract each buffer into appropriate location ---*/
      double *ints_buf = prim_ints_;
      for (int gc1=0; gc1ncontraction(); gc1++) {
	double norm1 = int_shell1_->coefficient_unnorm(gc1,p1);
	int am1 = int_shell1_->am(gc1);
	for (int gc2=0; gc2ncontraction(); gc2++) {
	  double norm2 = int_shell2_->coefficient_unnorm(gc2,p2);
	  int am2 = int_shell2_->am(gc2);
	  double total_pf = over_pf * norm1 * norm2;
	  
	  int k1,l1,m1,k2,l2,m2;
	  FOR_CART(k1,l1,m1,am1)
	    FOR_CART(k2,l2,m2,am2)
	      double x0 = OIX_[k1][k2];
	      double y0 = OIY_[l1][l2];
	      double z0 = OIZ_[m1][m2];
	      double tx = a2*(2*k2+1)*OIX_[k1][k2] - 2*a2*a2*OIX_[k1][k2+2];
	      if (k2 >= 2)
		tx -= 0.5*k2*(k2-1)*OIX_[k1][k2-2];
	      double ty = a2*(2*l2+1)*OIY_[l1][l2] - 2*a2*a2*OIY_[l1][l2+2];
	      if (l2 >= 2)
		ty -= 0.5*l2*(l2-1)*OIY_[l1][l2-2];
	      double tz = a2*(2*m2+1)*OIZ_[m1][m2] - 2*a2*a2*OIZ_[m1][m2+2];
	      if (m2 >= 2)
		tz -= 0.5*m2*(m2-1)*OIZ_[m1][m2-2];
	      *(ints_buf++) += total_pf*(tx*y0*z0 + x0*ty*z0 + x0*y0*tz);
	    END_FOR_CART
	  END_FOR_CART

	}
      }

      if (bs1_->molecule() != bs2_->molecule()) {
	//	    fail();
      }

      int natom = bs1_->ncenter();
      for(int atom=0; atommolecule()->Z(atom);
	if (Z == 0.0)
	  continue;
	PC[0] = P[0] - bs1_->r(atom,0);
	PC[1] = P[1] - bs1_->r(atom,1);
	PC[2] = P[2] - bs1_->r(atom,2);
	AI_OSrecurs_(AI0_,PA,PB,PC,gamma,maxam1,maxam2);

	/*--- contract each buffer into appropriate location ---*/
	double *ints_buf = prim_ints_;
	for (int gc1=0; gc1ncontraction(); gc1++) {
	  double norm1 = int_shell1_->coefficient_unnorm(gc1,p1);
	  int am1 = int_shell1_->am(gc1);
	  for (int gc2=0; gc2ncontraction(); gc2++) {
	    double norm2 = int_shell2_->coefficient_unnorm(gc2,p2);
	    int am2 = int_shell2_->am(gc2);
	    double total_pf = over_pf * norm1 * norm2 * Z;
	    
	    int k1,l1,m1,k2,l2,m2;
	    FOR_CART(k1,l1,m1,am1)
	      int ind1 = k1*x1weight + l1*y1weight + m1*z1weight;
	      FOR_CART(k2,l2,m2,am2)
		int ind2 = k2*x2weight + l2*y2weight + m2*z2weight;
	        *ints_buf -= AI0_[ind1][ind2][0] * total_pf;
		ints_buf++;
	      END_FOR_CART
	    END_FOR_CART
	  
	  }
	}
      }
      
    }
  }

  if (need_cart2sph_transform)
    transform_contrquartets_(prim_ints_,contr_doublets_);

  if (need_sort_to_shell_doublet)
    sort_contrdoublets_to_shelldoublet_(contr_doublets_,shell_doublet_);
}


void Int1eCints::hcore_sameam_general_()
{
  int tam1 = int_shell1_->am(0);
  int tam2 = int_shell2_->am(0);
  int z1weight = 1;
  int y1weight = tam1 + 1;
  int x1weight = y1weight * y1weight; 
  int z2weight = 1;
  int y2weight = tam2 + 1;
  int x2weight = y2weight * y2weight; 

  /* Begin loops over primitives. */
  for (int p1=0; p1nprimitive(); p1++) {
    double a1 = int_shell1_->exponent(p1);
    for (int p2=0; p2nprimitive(); p2++) {
      double a2 = int_shell2_->exponent(p2);
      
      double gamma = a1+a2;
      double oog = 1.0/gamma;
      double over_pf = exp(-a1*a2*doublet_info_.AB2*oog)*sqrt(M_PI*oog)*M_PI*oog;
      
      double P[3], PA[3], PB[3], PC[3];
      for(int xyz=0; xyz<3; xyz++) {
	P[xyz] = (a1*doublet_info_.A[xyz] + a2*doublet_info_.B[xyz])*oog;
	PA[xyz] = P[xyz] - doublet_info_.A[xyz];
	PB[xyz] = P[xyz] - doublet_info_.B[xyz];
      }

      OI_OSrecurs_(OIX_,OIY_,OIZ_,PA,PB,gamma,tam1+2,tam2+2);

      /*--- contract each buffer into appropriate location ---*/
      double *ints_buf = cart_ints_;
      for (int gc1=0; gc1ncontraction(); gc1++) {
	double norm1 = int_shell1_->coefficient_unnorm(gc1,p1);
	for (int gc2=0; gc2ncontraction(); gc2++) {
	  double norm2 = int_shell2_->coefficient_unnorm(gc2,p2);
	  double total_pf = over_pf * norm1 * norm2;
	  
	  int k1,l1,m1,k2,l2,m2;
	  FOR_CART(k1,l1,m1,tam1)
	    FOR_CART(k2,l2,m2,tam2)
	      double x0 = OIX_[k1][k2];
	      double y0 = OIY_[l1][l2];
	      double z0 = OIZ_[m1][m2];
	      double tx = a2*(2*k2+1)*OIX_[k1][k2] - 2*a2*a2*OIX_[k1][k2+2];
	      if (k2 >= 2)
		tx -= 0.5*k2*(k2-1)*OIX_[k1][k2-2];
	      double ty = a2*(2*l2+1)*OIY_[l1][l2] - 2*a2*a2*OIY_[l1][l2+2];
	      if (l2 >= 2)
		ty -= 0.5*l2*(l2-1)*OIY_[l1][l2-2];
	      double tz = a2*(2*m2+1)*OIZ_[m1][m2] - 2*a2*a2*OIZ_[m1][m2+2];
	      if (m2 >= 2)
		tz -= 0.5*m2*(m2-1)*OIZ_[m1][m2-2];
	      *(ints_buf++) += total_pf*(tx*y0*z0 + x0*ty*z0 + x0*y0*tz);
	    END_FOR_CART
	  END_FOR_CART

	}
      }

      if (bs1_->molecule() != bs2_->molecule()) {
	//	    fail();
      }

      int natom = bs1_->ncenter();
      for(int atom=0; atommolecule()->Z(atom);
	if (Z == 0.0)
	  continue;
	PC[0] = P[0] - bs1_->r(atom,0);
	PC[1] = P[1] - bs1_->r(atom,1);
	PC[2] = P[2] - bs1_->r(atom,2);
	AI_OSrecurs_(AI0_,PA,PB,PC,gamma,tam1,tam2);

	/*--- contract each buffer into appropriate location ---*/
	double *ints_buf = cart_ints_;
	for (int gc1=0; gc1ncontraction(); gc1++) {
	  double norm1 = int_shell1_->coefficient_unnorm(gc1,p1);
	  for (int gc2=0; gc2ncontraction(); gc2++) {
	    double norm2 = int_shell2_->coefficient_unnorm(gc2,p2);
	    double total_pf = over_pf * norm1 * norm2 * Z;
	    
	    int k1,l1,m1,k2,l2,m2;
	    FOR_CART(k1,l1,m1,tam1)
	      int ind1 = k1*x1weight + l1*y1weight + m1*z1weight;
	      FOR_CART(k2,l2,m2,tam2)
		int ind2 = k2*x2weight + l2*y2weight + m2*z2weight;
	        *ints_buf -= AI0_[ind1][ind2][0] * total_pf;
		ints_buf++;
	      END_FOR_CART
	    END_FOR_CART
	  
	  }
	}
      }
      
    }
  }

  /*----------------------------------------------------------------------
    transform to spherical harmonics and/or resort to the target ordering
   ----------------------------------------------------------------------*/

  /*--- sort to the target ordering ---*/
  double *source_ints_buf = cart_ints_;
  double *target_ints_buf = target_ints_buffer_;
  int target_bf1_offset = 0;
  int target_bf2_offset = 0;
  int nbf2 = int_shell2_->nfunction();
  for (int gc1=0; gc1ncontraction(); gc1++) {
    int tsize1 = INT_NCART_NN(tam1);
    for (int gc2=0; gc2ncontraction(); gc2++) {
      int tsize2 = INT_NCART_NN(tam2);
      
      int k1,l1,m1,k2,l2,m2;
      int bf1 = 0;
      FOR_CART(k1,l1,m1,tam1)
	double *target_ints_buf = target_ints_buffer_ + (target_bf1_offset+bf1)*nbf2 +
	                          target_bf2_offset;
        FOR_CART(k2,l2,m2,tam2)
  	  *(target_ints_buf++) = *(source_ints_buf++);
        END_FOR_CART
	bf1++;
      END_FOR_CART
      target_bf2_offset += tsize2;
    }
    target_bf1_offset += tsize1;
  }
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
����������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/cints/int1e.cc������������������������������������������������������0000644�0013352�0000144�00000020570�10036707630�020456� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// int1e.cc
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#include 
#include 

using namespace std;
using namespace sc;

inline int max(int a,int b) { return (a > b) ? a : b;}
inline void fail()
{
  ExEnv::errn() << scprintf("failing module:\n%s",__FILE__) << endl;
  abort();
}


Int1eCints::Int1eCints(Integral *integral,
		       const Ref&b1,
		       const Ref&b2,
		       int order, bool need_overlap, bool need_coulomb,
		       int ntypes) :
  integral_(integral), bs1_(b1), bs2_(b2), multipole_origin_(0),
  EdotV_origin_(0), Q_origin_(0), need_overlap_(need_overlap),
  need_coulomb_(need_coulomb), ntypes_(ntypes)
{
 if (order > 0) {
    // Complain here
  }

  max_doublet_size_ = bs1_->max_nfunction_in_shell() * bs2_->max_nfunction_in_shell();
  target_ints_buffer_ = new double[ntypes_*max_doublet_size_];

  max_cart_doublet_size_ = bs1_->max_ncartesian_in_shell() * bs2_->max_ncartesian_in_shell();
  // These are target integrals in Cartesian basis and in by-contraction-doublets order
  cart_ints_ = new double[ntypes_*max_cart_doublet_size_];
  if (bs1_->has_pure() || bs2_->has_pure() || bs1_->max_ncontraction() != 1 || bs2_->max_ncontraction() != 1) {
    // These are target integrals in spherical harmonics basis and in by-contraction-doublets order
    sphharm_ints_ = new double[ntypes_*max_doublet_size_];
    // compute how much space one contraction doublet may need
    int nshell1 = bs1_->nshell();
    int maxncart1 = 0;
    for(int sh1=0; sh1shell(sh1).max_cartesian();
      if (maxncart > maxncart1) maxncart1 = maxncart;
    }
    int nshell2 = bs2_->nshell();
    int maxncart2 = 0;
    for(int sh2=0; sh2shell(sh2).max_cartesian();
      if (maxncart > maxncart2) maxncart2 = maxncart;
    }
    tformbuf_ = new double[ntypes_*maxncart1*maxncart2];
  }
  else {
    sphharm_ints_ = 0;
    tformbuf_ = 0;
  }

  int max_am = max(bs1_->max_angular_momentum(),bs2_->max_angular_momentum());
  if (need_overlap_) {
    // Allocate OIXYZ
    // max_am+1 - the range of exponents of x, y, and z
    // 2 - to get kinetic energy integrals
    // order - to allow for derivatives
    OIX_ = init_block_(max_am+1+2+order,max_am+1+2+order);
    OIY_ = init_block_(max_am+1+2+order,max_am+1+2+order);
    OIZ_ = init_block_(max_am+1+2+order,max_am+1+2+order);
  }

  if (need_coulomb_) {
    Fm_Eval_ = new FJT(bs1_->max_angular_momentum() + bs2_->max_angular_momentum() + order);
    indmax_ = (max_am+order)*(max_am+1+order)*(max_am+1+order)+1;
    // Allocate AI0
    AI0_ = init_box_(indmax_,indmax_,2*(max_am+order)+1);
  }
}

Int1eCints::~Int1eCints()
{
  delete[] cart_ints_;
  if (sphharm_ints_) {
    delete[] sphharm_ints_;
    sphharm_ints_ = 0;
  }
  if (tformbuf_) {
    delete[] tformbuf_;
    tformbuf_ = 0;
  }
  if (need_coulomb_) {
    free_box_(AI0_);
  }
  if (need_overlap_) {
    free_block_(OIX_);
    free_block_(OIY_);
    free_block_(OIZ_);
  }
  delete[] target_ints_buffer_;
}

void Int1eCints::set_multipole_origin(const Ref& origin)
{
  multipole_origin_ = origin;
}

void Int1eCints::set_EdotV_origin(const Ref& origin)
{
  EdotV_origin_ = origin;
}

void Int1eCints::set_Q_origin(const Ref& origin)
{
  Q_origin_ = origin;
}

Ref
Int1eCints::multipole_origin()
{
  return multipole_origin_;
}

Ref
Int1eCints::EdotV_origin()
{
  return EdotV_origin_;
}

Ref
Int1eCints::Q_origin()
{
  return Q_origin_;
}

void Int1eCints::zero_buffers_()
{
  double *buf1 = cart_ints_;
  for(int i=0; ishell(sh1);
  int_shell2_ = &bs2_->shell(sh2);
  int ctr1 = bs1_->shell_to_center(sh1);
  int ctr2 = bs2_->shell_to_center(sh2);
  doublet_info_.AB2 = 0.0;
  for(int i=0; i<3; i++) {
    doublet_info_.A[i] = bs1_->r(ctr1,i);
    doublet_info_.B[i] = bs2_->r(ctr2,i);
    doublet_info_.AB2 += (doublet_info_.A[i] - doublet_info_.B[i])*
      (doublet_info_.A[i] - doublet_info_.B[i]);
  }
}

void Int1eCints::sort_contrdoublets_to_shelldoublet_(double *source, double *target)
{
  /*--- sort to the target ordering ---*/
  double *source_ints_buf = source;
  double *target_ints_buf = target;
  int target_bf1_offset = 0;
  int nbf2 = int_shell2_->nfunction();
  for (int gc1=0; gc1ncontraction(); gc1++) {
    int am1 = int_shell1_->am(gc1);
    int tsize1 = int_shell1_->nfunction(gc1);
    int target_bf2_offset = 0;
    for (int gc2=0; gc2ncontraction(); gc2++) {
      int am2 = int_shell2_->am(gc2);
      int tsize2 = int_shell2_->nfunction(gc2);
      
      for(int bf1=0;bf1nfunction();
  for (int gc1=0; gc1ncontraction(); gc1++) {
    int am1 = int_shell1_->am(gc1);
    int tsize1 = int_shell1_->nfunction(gc1);
    int target_bf2_offset = 0;
    for (int gc2=0; gc2ncontraction(); gc2++) {
      int am2 = int_shell2_->am(gc2);
      int tsize2 = int_shell2_->nfunction(gc2);
      
      for(int bf1=0;bf1
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma interface
#endif

#ifndef _chemistry_qc_cints_int1e_h
#define _chemistry_qc_cints_int1e_h

#include 
#include 
#include 
#include 

namespace sc {

class Integral;

/** Int1eCints is used by OneBodyIntCints and OneBodyDerivIntCints to
    implement IntegralCints. */
class Int1eCints: public RefCount {
  protected:
    Integral *integral_;

    Ref bs1_;
    Ref bs2_;

    // This was really an afterthought, should have designed better
    Ref multipole_origin_;
    Ref EdotV_origin_;
    Ref Q_origin_;

    bool need_overlap_;
    bool need_coulomb_;

    int ntypes_;                  // Number of integrals held together
                                  // usually 1, 3 for dipole, 6 for quadrupole, etc.

    double *target_ints_buffer_;  // buffer of integrals in a shell doublet
    int max_doublet_size_;

    /*--- Internal scratch ---*/
    double *cart_ints_;           // buffer of cartesian integrals in by-contraction-doublets order
    double *sphharm_ints_;        // buffer of integrals over spherical harmonics in by-contraction-doublets order
    double *tformbuf_;            // temporary scratch used in cart.->sph.harm. transforms
    int max_cart_doublet_size_;
    
    /*--- Pointers to scratch arrays (never used in new[] and delete[]) ---*/
    double *prim_ints_;       // this points to the appropriate location for raw integrals
    double *contr_doublets_;
    double *shell_doublet_;

    /*--- Internally used "interfaces" ---*/
    GaussianShell *int_shell1_;
    GaussianShell *int_shell2_;
    struct {
      double A[3], B[3];
      double AB2;
      int gc1, gc2;
      int p1, p2;
      int am;
    } doublet_info_;
    // Buffers for primitive overlap integrals over 1D Gaussians
    double **OIX_, **OIY_, **OIZ_;
    // Buffer for primitive nuclear attraction integrals
    // Such buffer contains all integrals including intermediates
    // These integrals are nonseparable, hence the first and second indices are composite
    double ***AI0_;
    int indmax_;         // that's the range of the first 2 indices of AI0
    // Compute engines
    void AI_OSrecurs_(double ***AI0, double PA[3], double PB[3],
		      double PC[3], double gamma, int iang, int jang);
    void OI_OSrecurs_(double **OIX, double **OIY, double **OIZ, double PA[3], double PB[3],
		      double gamma, int lmaxi, int lmaxj);
    Ref Fm_Eval_;

    // tasks common to different types of integral evaluation
    void compute_doublet_info_(int, int);
    void zero_buffers_();
    void transform_contrquartets_(double *, double *);
    void sort_contrdoublets_to_shelldoublet_(double *, double *);
    // same tasks, but adapted for the case of several sets of integrals (multipole, etc.)
    void zero_buffers_vec_(const int);
    void transform_contrquartets_vec_(const int, double *, double *);
    void sort_contrdoublets_to_shelldoublet_vec_(const int, double *, double *);
    // specialized versions of compute routines
    void overlap_full_general_();
    void overlap_sameam_general_();
    void kinetic_full_general_();
    void kinetic_sameam_general_();
    void nuclear_full_general_();
    void nuclear_sameam_general_();
    void hcore_full_general_();
    void hcore_sameam_general_();
    void edipole_full_general_();
    void equadrupole_full_general_();

    // Utility functions
    double **init_block_(int, int);     // Used to allocate OIXYZ
    void free_block_(double **);
    double ***init_box_(int, int, int);   // Used to allocate AI0;
    void free_box_(double ***);
  
  public:
    Int1eCints(Integral *,
            const Ref&,
            const Ref&,
            int order, bool need_overlap, bool need_coulomb, int ntypes);
    ~Int1eCints();

    void set_multipole_origin(const Ref&);
    void set_EdotV_origin(const Ref&);
    void set_Q_origin(const Ref&);
    Ref multipole_origin();
    Ref EdotV_origin();
    Ref Q_origin();

    double *buffer() { return target_ints_buffer_; }
    Ref basis() { if (bs1_==bs2_) return bs1_; return 0; }
    Ref basis1() { return bs1_; }
    Ref basis2() { return bs2_; }

    void kinetic(int ish, int jsh);
    void nuclear(int ish, int jsh);
    void overlap(int ish, int jsh);
    void hcore(int ish, int jsh);
    void edipole(int ish, int jsh);
    void equadrupole(int ish, int jsh);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/cints/int2e.cc������������������������������������������������������0000644�0013352�0000144�00000012057�10036707630�020460� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// int2e.cc
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#include 
#include 
#include 

using namespace std;
using namespace sc;

inline int max(int a,int b) { return (a > b) ? a : b;}
inline void fail()
{
  ExEnv::errn() << scprintf("failing module:\n%s",__FILE__) << endl;
  abort();
}

Int2eCints::Int2eCints(Integral *integral,
                 const Ref& b1,
                 const Ref& b2,
                 const Ref& b3,
		 const Ref& b4,
		 size_t storage) :
  integral_(integral),
  grp_(integral->messagegrp()),
  permute_(0)
{
  bs1_ = b1;
  bs2_ = b2;
  bs3_ = b3;
  bs4_ = b4;

  if (bs2_.null()) bs2_ = bs1_;
  if (bs3_.null()) bs3_ = bs2_;
  if (bs4_.null()) bs4_ = bs3_;

  /*--- Initialize storage ---*/
  init_storage(storage);

  /*--- allocate scratch for transformation ---*/
  if (bs1_->has_pure() || bs2_->has_pure() || bs3_->has_pure() || bs4_->has_pure() ||
      bs1_->max_ncontraction() != 1 || bs2_->max_ncontraction() != 1 ||
      bs3_->max_ncontraction() != 1 || bs4_->max_ncontraction() != 1) {
    // compute how much space one contraction quartet may need
    int nshell1 = bs1_->nshell();
    int maxncart1 = 0;
    for(int sh1=0; sh1shell(sh1).max_cartesian();
      if (maxncart > maxncart1) maxncart1 = maxncart;
    }
    int nshell2 = bs2_->nshell();
    int maxncart2 = 0;
    for(int sh2=0; sh2shell(sh2).max_cartesian();
      if (maxncart > maxncart2) maxncart2 = maxncart;
    }
    int nshell3 = bs3_->nshell();
    int maxncart3 = 0;
    for(int sh3=0; sh3shell(sh3).max_cartesian();
      if (maxncart > maxncart3) maxncart3 = maxncart;
    }
    int nshell4 = bs4_->nshell();
    int maxncart4 = 0;
    for(int sh4=0; sh4shell(sh4).max_cartesian();
      if (maxncart > maxncart4) maxncart4 = maxncart;
    }
    tformbuf_ = new double[maxncart1*maxncart2*maxncart3*maxncart4];
  }
  else {
    tformbuf_ = 0;
  }
}


Int2eCints::~Int2eCints()
{ 
  if (tformbuf_)
    delete[] tformbuf_;
  done_storage();
}

size_t
Int2eCints::storage_required_(const Ref& b1,
			     const Ref& b2,
			     const Ref& b3,
			     const Ref& b4)
{
  size_t storage_required = 0;
  
  Ref bs1 = b1;
  Ref bs2 = b2;
  Ref bs3 = b3;
  Ref bs4 = b4;

  if (bs2.null())
    bs2 = bs1;
  if (bs3.null())
    bs3 = bs1;
  if (bs4.null())
    bs4 = bs1;

  if (bs1->has_pure() || bs2->has_pure() || bs3->has_pure() || bs4->has_pure() ||
      bs1->max_ncontraction() != 1 || bs2->max_ncontraction() != 1 ||
      bs3->max_ncontraction() != 1 || bs4->max_ncontraction() != 1) {
    // compute how much space one contraction quartet may need
    int nshell1 = bs1->nshell();
    int maxncart1 = 0;
    for(int sh1=0; sh1shell(sh1).max_cartesian();
      if (maxncart > maxncart1) maxncart1 = maxncart;
    }
    int nshell2 = bs2->nshell();
    int maxncart2 = 0;
    for(int sh2=0; sh2shell(sh2).max_cartesian();
      if (maxncart > maxncart2) maxncart2 = maxncart;
    }
    int nshell3 = bs3->nshell();
    int maxncart3 = 0;
    for(int sh3=0; sh3shell(sh3).max_cartesian();
      if (maxncart > maxncart3) maxncart3 = maxncart;
    }
    int nshell4 = bs4->nshell();
    int maxncart4 = 0;
    for(int sh4=0; sh4shell(sh4).max_cartesian();
      if (maxncart > maxncart4) maxncart4 = maxncart;
    }
    storage_required = maxncart1*maxncart2*maxncart3*maxncart4*sizeof(double);
  }
  else {
    storage_required = 0;
  }

  return storage_required;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/cints/int2e.h�������������������������������������������������������0000644�0013352�0000144�00000011537�07620332024�020320� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// int2e.h
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma interface
#endif

#ifndef _chemistry_qc_cints_int2e_h
#define _chemistry_qc_cints_int2e_h

#include 

#include 
#include 
#include 

namespace sc {

class Integral;

/** Int2eCints is an interface to various specializations of two-electron
    integral evaluators implemented in Cints. It is used by TwoBodyIntCints and TwoBodyDerivIntCints to
    implement IntegralCints. */
class Int2eCints: public RefCount {
  protected:
    Integral *integral_;

    Ref bs1_;
    Ref bs2_;
    Ref bs3_;
    Ref bs4_;

    Ref grp_;

    GaussianShell *int_shell1_;
    GaussianShell *int_shell2_;
    GaussianShell *int_shell3_;
    GaussianShell *int_shell4_;

    // Whether shells can be permuted
    int permute_;
    // Whether redundant integrals are needed or only unique ones
    int redundant_;

    /*--- Storage related stuff ---*/
    // Available storage
    size_t storage_;
    // Storage currently used
    size_t storage_used_;
    // Checks if too much storage is used
    void check_storage_() const;
    // Reports minimum "significant" storage needed to initialize the Int2e base
    static size_t storage_required_(const Ref& b1,
				    const Ref& b2 = 0,
				    const Ref& b3 = 0,
				    const Ref& b4 = 0);

    /*--- Scratch ---*/
    double *tformbuf_;    // stores one partially transformed contraction quartet

    /*--- helper functions ---*/
    // cart.->sph.harm. transform functions
    void transform_contrquartets_(double *,double *);
    // sort from by-contraction-quartet to shell-quartet order
    void sort_contrquartets_to_shellquartet_(double *,double *);
    // permute perm_ints_ into target_int_buf_
    void permute_target_(double *, double *, int, int, int);
    void permute_1234_to_1243_(double *, double *);
    void permute_1234_to_2134_(double *, double *);
    void permute_1234_to_2143_(double *, double *);
    void permute_1234_to_3412_(double *, double *);
    void permute_1234_to_3421_(double *, double *);
    void permute_1234_to_4312_(double *, double *);
    void permute_1234_to_4321_(double *, double *);
    // retrieve nonredundant integrals
    void get_nonredundant_ints_(double *, double *, int, int, int);
    
  public:
    Int2eCints(Integral *,
	       const Ref&,
	       const Ref&,
	       const Ref&,
	       const Ref&,
	       size_t storage);
    ~Int2eCints();

    /// Sets storage limit and starts storage tracking
    void init_storage(size_t);
    /// Finishes storage tracking
    void done_storage();
    ///  Reports how much storage is actually used at a given time
    size_t storage_used() const { return storage_used_; }

    /// Whether redundant integrals are returned
    int redundant() const { return redundant_; }
    /// Set redundant flag
    void set_redundant(int flag) { redundant_ = flag; }

    /// Whether shells can be permuted
    int permute() const { return permute_; }
    /// Set shell permutation flag
    void set_permute(int flag) { permute_ = flag; }

    /// Evaluate the target quartet of integrals
    virtual void compute_quartet(int *, int*, int*, int*) =0;
    /// Returns the location of the buffer with target integrals
    virtual double *buffer(TwoBodyInt::tbint_type = TwoBodyInt::eri) const =0;

    Ref basis()
    {
      if (bs1_==bs2_ && bs1_ == bs3_ && bs1_ == bs4_) return bs1_;
      return 0;
    }
    Ref basis1() { return bs1_; }
    Ref basis2() { return bs2_; }
    Ref basis3() { return bs3_; }
    Ref basis4() { return bs4_; }

};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�����������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/cints/kinetic.cc����������������������������������������������������0000644�0013352�0000144�00000017374�10161342721�021067� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// kinetic.cc
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#include 

#include 
#include 

using namespace sc;

void Int1eCints::kinetic(int sh1, int sh2)
{
  zero_buffers_();
  compute_doublet_info_(sh1, sh2);

  int maxam1 = int_shell1_->max_am();
  int minam1 = int_shell1_->min_am();
  int maxam2 = int_shell2_->max_am();
  int minam2 = int_shell2_->min_am();
  
  if (maxam1 != minam1 || maxam2 != minam2) {
    // fail();
    kinetic_full_general_();
  }
  else {
    kinetic_full_general_();
  }
}


void Int1eCints::kinetic_full_general_()
{
  int maxam1 = int_shell1_->max_am();
  int maxam2 = int_shell2_->max_am();

  /* See if need to transform to spherical harmonics */
  bool need_cart2sph_transform = false;
  if (int_shell1_->has_pure() ||
      int_shell2_->has_pure())
    need_cart2sph_transform = true;

  /* See if contraction quartets need to be resorted into a shell quartet */
  bool need_sort_to_shell_doublet = false;
  int num_gen_shells = 0;
  if (int_shell1_->ncontraction() > 1)
    num_gen_shells++;
  if (int_shell2_->ncontraction() > 1)
    num_gen_shells++;
  if (maxam1 + maxam2 && num_gen_shells >= 1)
    need_sort_to_shell_doublet = true;

  /* Determine where integrals need to go at each stage */
  if (need_sort_to_shell_doublet) {
      prim_ints_ = cart_ints_;
      if (need_cart2sph_transform)
	contr_doublets_ = sphharm_ints_;
      else
	contr_doublets_ = cart_ints_;
      shell_doublet_ = target_ints_buffer_;
    }
    else {
      if (need_cart2sph_transform) {
	prim_ints_ = cart_ints_;
	contr_doublets_ = target_ints_buffer_;
	shell_doublet_ = target_ints_buffer_;
      }
      else {
	prim_ints_ = target_ints_buffer_;
	shell_doublet_ = target_ints_buffer_;
      }
    }

  /* Begin loops over primitives. */
  for (int p1=0; p1nprimitive(); p1++) {
    double a1 = int_shell1_->exponent(p1);
    for (int p2=0; p2nprimitive(); p2++) {
      double a2 = int_shell2_->exponent(p2);
      
      double gamma = a1+a2;
      double oog = 1.0/gamma;
      double over_pf = exp(-a1*a2*doublet_info_.AB2*oog)*sqrt(M_PI*oog)*M_PI*oog;
      
      double P[3], PA[3], PB[3], PC[3];
      for(int xyz=0; xyz<3; xyz++) {
	P[xyz] = (a1*doublet_info_.A[xyz] + a2*doublet_info_.B[xyz])*oog;
	PA[xyz] = P[xyz] - doublet_info_.A[xyz];
	PB[xyz] = P[xyz] - doublet_info_.B[xyz];
      }

      OI_OSrecurs_(OIX_,OIY_,OIZ_,PA,PB,gamma,maxam1+2,maxam2+2);

      /*--- contract each buffer into appropriate location ---*/
      double *ints_buf = prim_ints_;
      for (int gc1=0; gc1ncontraction(); gc1++) {
	double norm1 = int_shell1_->coefficient_unnorm(gc1,p1);
	int am1 = int_shell1_->am(gc1);
	for (int gc2=0; gc2ncontraction(); gc2++) {
	  double norm2 = int_shell2_->coefficient_unnorm(gc2,p2);
	  int am2 = int_shell2_->am(gc2);
	  double total_pf = over_pf * norm1 * norm2;
	  
	  int k1,l1,m1,k2,l2,m2;
	  FOR_CART(k1,l1,m1,am1)
	    FOR_CART(k2,l2,m2,am2)
	      double x0 = OIX_[k1][k2];
	      double y0 = OIY_[l1][l2];
	      double z0 = OIZ_[m1][m2];
	      double tx = a2*(2*k2+1)*OIX_[k1][k2] - 2*a2*a2*OIX_[k1][k2+2];
	      if (k2 >= 2)
		tx -= 0.5*k2*(k2-1)*OIX_[k1][k2-2];
	      double ty = a2*(2*l2+1)*OIY_[l1][l2] - 2*a2*a2*OIY_[l1][l2+2];
	      if (l2 >= 2)
		ty -= 0.5*l2*(l2-1)*OIY_[l1][l2-2];
	      double tz = a2*(2*m2+1)*OIZ_[m1][m2] - 2*a2*a2*OIZ_[m1][m2+2];
	      if (m2 >= 2)
		tz -= 0.5*m2*(m2-1)*OIZ_[m1][m2-2];
	      *(ints_buf++) += total_pf*(tx*y0*z0 + x0*ty*z0 + x0*y0*tz);
	    END_FOR_CART
	  END_FOR_CART
	  
	}
      }
    }
  }

  if (need_cart2sph_transform)
    transform_contrquartets_(prim_ints_,contr_doublets_);

  if (need_sort_to_shell_doublet)
    sort_contrdoublets_to_shelldoublet_(contr_doublets_,shell_doublet_);
}


void Int1eCints::kinetic_sameam_general_()
{
  int tam1 = int_shell1_->am(0);
  int tam2 = int_shell2_->am(0);

  /* Begin loops over primitives. */
  for (int p1=0; p1nprimitive(); p1++) {
    double a1 = int_shell1_->exponent(p1);
    for (int p2=0; p2nprimitive(); p2++) {
      double a2 = int_shell2_->exponent(p2);
      
      double gamma = a1+a2;
      double oog = 1.0/gamma;
      double over_pf = exp(-a1*a2*doublet_info_.AB2*oog)*sqrt(M_PI*oog)*M_PI*oog;
      
      double P[3], PA[3], PB[3], PC[3];
      for(int xyz=0; xyz<3; xyz++) {
	P[xyz] = (a1*doublet_info_.A[xyz] + a2*doublet_info_.B[xyz])*oog;
	PA[xyz] = P[xyz] - doublet_info_.A[xyz];
	PB[xyz] = P[xyz] - doublet_info_.B[xyz];
      }

      OI_OSrecurs_(OIX_,OIY_,OIZ_,PA,PB,gamma,tam1+2,tam2+2);

      /*--- contract each buffer into appropriate location ---*/
      double *ints_buf = cart_ints_;
      for (int gc1=0; gc1ncontraction(); gc1++) {
	double norm1 = int_shell1_->coefficient_unnorm(gc1,p1);
	for (int gc2=0; gc2ncontraction(); gc2++) {
	  double norm2 = int_shell2_->coefficient_unnorm(gc2,p2);
	  double total_pf = over_pf * norm1 * norm2;
	  
	  int k1,l1,m1,k2,l2,m2;
	  FOR_CART(k1,l1,m1,tam1)
	    FOR_CART(k2,l2,m2,tam2)
	      double x0 = OIX_[k1][k2];
	      double y0 = OIY_[l1][l2];
	      double z0 = OIZ_[m1][m2];
	      double tx = a2*(2*k2+1)*OIX_[k1][k2] - 2*a2*a2*OIX_[k1][k2+2];
	      if (k2 >= 2)
		tx -= 0.5*k2*(k2-1)*OIX_[k1][k2-2];
	      double ty = a2*(2*l2+1)*OIY_[l1][l2] - 2*a2*a2*OIY_[l1][l2+2];
	      if (l2 >= 2)
		ty -= 0.5*l2*(l2-1)*OIY_[l1][l2-2];
	      double tz = a2*(2*m2+1)*OIZ_[m1][m2] - 2*a2*a2*OIZ_[m1][m2+2];
	      if (m2 >= 2)
		tz -= 0.5*m2*(m2-1)*OIZ_[m1][m2-2];
	      *(ints_buf++) += total_pf*(tx*y0*z0 + x0*ty*z0 + x0*y0*tz);
	    END_FOR_CART
	  END_FOR_CART
	  
	}
      }
    }
  }

  /*----------------------------------------------------------------------
    transform to spherical harmonics and/or resort to the target ordering
   ----------------------------------------------------------------------*/

  /*--- sort to the target ordering ---*/
  double *source_ints_buf = cart_ints_;
  double *target_ints_buf = target_ints_buffer_;
  int target_bf1_offset = 0;
  int target_bf2_offset = 0;
  int nbf2 = int_shell2_->nfunction();
  for (int gc1=0; gc1ncontraction(); gc1++) {
    int tsize1 = INT_NCART_NN(tam1);
    for (int gc2=0; gc2ncontraction(); gc2++) {
      int tsize2 = INT_NCART_NN(tam2);
      
      int k1,l1,m1,k2,l2,m2;
      int bf1 = 0;
      FOR_CART(k1,l1,m1,tam1)
	double *target_ints_buf = target_ints_buffer_ + (target_bf1_offset+bf1)*nbf2 +
	                          target_bf2_offset;
        FOR_CART(k2,l2,m2,tam2)
  	  *(target_ints_buf++) = *(source_ints_buf++);
        END_FOR_CART
	bf1++;
      END_FOR_CART
      target_bf2_offset += tsize2;
    }
    target_bf1_offset += tsize1;
  }
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/cints/linkage.h�����������������������������������������������������0000644�0013352�0000144�00000002302�10271207436�020703� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// linkage.h
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_cints_linkage_h
#define _chemistry_qc_cints_linkage_h

#include 
#include 

namespace sc {

static ForceLink cints_force_link_a_;

}

#endif
������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/cints/macros.h������������������������������������������������������0000644�0013352�0000144�00000015753�07620332024�020567� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// macros.h
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

/* True if the integral is nonzero. */
#define INT_NONZERO(x) (((x)< -1.0e-15)||((x)> 1.0e-15))

/* Computes an index to a Cartesian function within a shell given
 * am = total angular momentum
 * i = the exponent of x (i is used twice in the macro--beware side effects)
 * j = the exponent of y
 * formula: (am - i + 1)*(am - i)/2 + am - i - j unless i==am, then 0
 * The following loop will generate indices in the proper order:
 *  cartindex = 0;
 *  for (i=am; i>=0; i--) {
 *    for (j=am-i; j>=0; j--) {
 *      do_it_with(cartindex);
 *      cartindex++;
 *      }
 *    }
 */
#define INT_CARTINDEX(am,i,j) (((i) == (am))? 0 : (((((am) - (i) + 1)*((am) - (i)))>>1) + (am) - (i) - (j)))

/* This sets up the above loop over cartesian exponents as follows
 * FOR_CART(i,j,k,am)
 *   Stuff using i,j,k.
 *   END_FOR_CART
 */
#define FOR_CART(i,j,k,am) for((i)=(am);(i)>=0;(i)--) {\
                           for((j)=(am)-(i);(j)>=0;(j)--) \
                           { (k) = (am) - (i) - (j);
#define END_FOR_CART }}

/* This sets up a loop over all of the generalized contractions
 * and all of the cartesian exponents.
 * gc is the number of the gen con
 * index is the index within the current gen con.
 * i,j,k are the angular momentum for x,y,z
 * sh is the shell pointer
 */
#define FOR_GCCART(gc,index,i,j,k,sh)\
    for ((gc)=0; (gc)<(sh)->ncon; (gc)++) {\
    (index)=0;\
    FOR_CART(i,j,k,(sh)->type[gc].am)

#define FOR_GCCART_GS(gc,index,i,j,k,sh)\
    for ((gc)=0; (gc)<(sh)->ncontraction(); (gc)++) {\
    (index)=0;\
    FOR_CART(i,j,k,(sh)->am(gc))

#define END_FOR_GCCART(index)\
    (index)++;\
    END_FOR_CART\
    }

#define END_FOR_GCCART_GS(index)\
    (index)++;\
    END_FOR_CART\
    }

/* These are like the above except no index is kept track of. */
#define FOR_GCCART2(gc,i,j,k,sh)\
    for ((gc)=0; (gc)<(sh)->ncon; (gc)++) {\
    FOR_CART(i,j,k,(sh)->type[gc].am)

#define END_FOR_GCCART2\
    END_FOR_CART\
    }

/* These are used to loop over shells, given the centers structure
 * and the center index, and shell index. */
#define FOR_SHELLS(c,i,j) for((i)=0;(i)<(c)->n;i++) {\
                          for((j)=0;(j)<(c)->center[(i)].basis.n;j++) {
#define END_FOR_SHELLS }}

/* Computes the number of Cartesian function in a shell given
 * am = total angular momentum
 * formula: (am*(am+1))/2 + am+1;
 */
#define INT_NCART(am) ((am>=0)?((((am)+2)*((am)+1))>>1):0)

/* Like INT_NCART, but only for nonnegative arguments. */
#define INT_NCART_NN(am) ((((am)+2)*((am)+1))>>1)

/* For a given ang. mom., am, with n cartesian functions, compute the
 * number of cartesian functions for am+1 or am-1
 */
#define INT_NCART_DEC(am,n) ((n)-(am)-1)
#define INT_NCART_INC(am,n) ((n)+(am)+2)

/* Computes the number of pure angular momentum functions in a shell
 * given am = total angular momentum
 */
#define INT_NPURE(am) (2*(am)+1)

/* Computes the number of functions in a shell given
 * pu = pure angular momentum boolean
 * am = total angular momentum
 */
#define INT_NFUNC(pu,am) ((pu)?INT_NPURE(am):INT_NCART(am))

/* Given a centers pointer and a shell number, this evaluates the
 * pointer to that shell. */
#define INT_SH(c,s) ((c)->center[(c)->center_num[s]].basis.shell[(c)->shell_num[s]])

/* Given a centers pointer and a shell number, get the angular momentum
 * of that shell. */
#define INT_SH_AM(c,s) ((c)->center[(c)->center_num[s]].basis.shell[(c)->shell_num[s]].type.am)

/* Given a centers pointer and a shell number, get pure angular momentum
 * boolean for that shell. */
#define INT_SH_PU(c,s) ((c)->center[(c)->center_num[s]].basis.shell[(c)->shell_num[s]].type.puream)

/* Given a centers pointer, a center number, and a shell number,
 * get the angular momentum of that shell. */
#define INT_CE_SH_AM(c,a,s) ((c)->center[(a)].basis.shell[(s)].type.am)

/* Given a centers pointer, a center number, and a shell number,
 * get pure angular momentum boolean for that shell. */
#define INT_CE_SH_PU(c,a,s) ((c)->center[(a)].basis.shell[(s)].type.puream)

/* Given a centers pointer and a shell number, compute the number
 * of functions in that shell. */
/* #define INT_SH_NFUNC(c,s) INT_NFUNC(INT_SH_PU(c,s),INT_SH_AM(c,s)) */
#define INT_SH_NFUNC(c,s) ((c)->center[(c)->center_num[s]].basis.shell[(c)->shell_num[s]].nfunc)

/* These macros assist in looping over the unique integrals
 * in a shell quartet.  The exy variables are booleans giving
 * information about the equivalence between shells x and y.  The nx
 * variables give the number of functions in each shell, x. The
 * i,j,k are the current values of the looping indices for shells 1, 2, and 3.
 * The macros return the maximum index to be included in a summation
 * over indices 1, 2, 3, and 4.
 * These macros require canonical integrals.  This requirement comes
 * from the need that integrals of the shells (1 2|2 1) are not
 * used.  The integrals (1 2|1 2) must be used with these macros to
 * get the right nonredundant integrals.
 */
#define INT_MAX1(n1) ((n1)-1)
#define INT_MAX2(e12,i,n2) ((e12)?(i):((n2)-1))
#define INT_MAX3(e13e24,i,n3) ((e13e24)?(i):((n3)-1))
#define INT_MAX4(e13e24,e34,i,j,k,n4) \
  ((e34)?(((e13e24)&&((k)==(i)))?(j):(k)) \
        :((e13e24)&&((k)==(i)))?(j):(n4)-1)
/* A note on integral symmetries:
 *  There are 15 ways of having equivalent indices.
 *  There are 8 of these which are important for determining the
 *  nonredundant integrals (that is there are only 8 ways of counting
 *  the number of nonredundant integrals in a shell quartet)
 * Integral type   Integral    Counting Type
 *     1           (1 2|3 4)      1
 *     2           (1 1|3 4)      2
 *     3           (1 2|1 4)       ->1
 *     4           (1 2|3 1)       ->1
 *     5           (1 1|1 4)      3
 *     6           (1 1|3 1)       ->2
 *     7           (1 2|1 1)       ->5
 *     8           (1 1|1 1)      4
 *     9           (1 2|2 4)       ->1
 *    10           (1 2|3 2)       ->1
 *    11           (1 2|3 3)      5
 *    12           (1 1|3 3)      6
 *    13           (1 2|1 2)      7
 *    14           (1 2|2 1)      8    reduces to 7 thru canonicalization
 *    15           (1 2|2 2)       ->5
 */
���������������������mpqc-2.3.1/src/lib/chemistry/qc/cints/nuclear.cc����������������������������������������������������0000644�0013352�0000144�00000020114�10161342721�021054� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// nuclear.cc
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#include 

#include 
#include 

using namespace sc;

void Int1eCints::nuclear(int sh1, int sh2)
{
  zero_buffers_();
  compute_doublet_info_(sh1, sh2);

  int maxam1 = int_shell1_->max_am();
  int minam1 = int_shell1_->min_am();
  int maxam2 = int_shell2_->max_am();
  int minam2 = int_shell2_->min_am();
  
  if (maxam1 != minam1 || maxam2 != minam2) {
    // fail();
    nuclear_full_general_();
  }
  else {
    nuclear_full_general_();
  }
}


void Int1eCints::nuclear_full_general_()
{
  int maxam1 = int_shell1_->max_am();
  int maxam2 = int_shell2_->max_am();
  int z1weight = 1;
  int y1weight = maxam1 + 1;
  int x1weight = y1weight * y1weight; 
  int z2weight = 1;
  int y2weight = maxam2 + 1;
  int x2weight = y2weight * y2weight; 

  /* See if need to transform to spherical harmonics */
  bool need_cart2sph_transform = false;
  if (int_shell1_->has_pure() ||
      int_shell2_->has_pure())
    need_cart2sph_transform = true;

  /* See if contraction quartets need to be resorted into a shell quartet */
  bool need_sort_to_shell_doublet = false;
  int num_gen_shells = 0;
  if (int_shell1_->ncontraction() > 1)
    num_gen_shells++;
  if (int_shell2_->ncontraction() > 1)
    num_gen_shells++;
  if (maxam1 + maxam2 && num_gen_shells >= 1)
    need_sort_to_shell_doublet = true;

  /* Determine where integrals need to go at each stage */
  if (need_sort_to_shell_doublet) {
      prim_ints_ = cart_ints_;
      if (need_cart2sph_transform)
	contr_doublets_ = sphharm_ints_;
      else
	contr_doublets_ = cart_ints_;
      shell_doublet_ = target_ints_buffer_;
    }
    else {
      if (need_cart2sph_transform) {
	prim_ints_ = cart_ints_;
	contr_doublets_ = target_ints_buffer_;
	shell_doublet_ = target_ints_buffer_;
      }
      else {
	prim_ints_ = target_ints_buffer_;
	shell_doublet_ = target_ints_buffer_;
      }
    }

  /* Begin loops over primitives. */
  for (int p1=0; p1nprimitive(); p1++) {
    double a1 = int_shell1_->exponent(p1);
    for (int p2=0; p2nprimitive(); p2++) {
      double a2 = int_shell2_->exponent(p2);
      
      double gamma = a1+a2;
      double oog = 1.0/gamma;
      double over_pf = exp(-a1*a2*doublet_info_.AB2*oog)*sqrt(M_PI*oog)*M_PI*oog;
      
      double P[3], PA[3], PB[3], PC[3];
      for(int xyz=0; xyz<3; xyz++) {
	P[xyz] = (a1*doublet_info_.A[xyz] + a2*doublet_info_.B[xyz])*oog;
	PA[xyz] = P[xyz] - doublet_info_.A[xyz];
	PB[xyz] = P[xyz] - doublet_info_.B[xyz];
      }

      if (bs1_->molecule() != bs2_->molecule()) {
	//	    fail();
      }

      int natom = bs1_->ncenter();
      for(int atom=0; atommolecule()->charge(atom);
	if (Z == 0.0)
	  continue;
	PC[0] = P[0] - bs1_->r(atom,0);
	PC[1] = P[1] - bs1_->r(atom,1);
	PC[2] = P[2] - bs1_->r(atom,2);
	AI_OSrecurs_(AI0_,PA,PB,PC,gamma,maxam1,maxam2);

	/*--- contract each buffer into appropriate location ---*/
	double *ints_buf = prim_ints_;
	for (int gc1=0; gc1ncontraction(); gc1++) {
	  double norm1 = int_shell1_->coefficient_unnorm(gc1,p1);
	  int am1 = int_shell1_->am(gc1);
	  for (int gc2=0; gc2ncontraction(); gc2++) {
	    double norm2 = int_shell2_->coefficient_unnorm(gc2,p2);
	    int am2 = int_shell2_->am(gc2);
	    double total_pf = over_pf * norm1 * norm2 * Z;
	    
	    int k1,l1,m1,k2,l2,m2;
	    FOR_CART(k1,l1,m1,am1)
	      int ind1 = k1*x1weight + l1*y1weight + m1*z1weight;
	      FOR_CART(k2,l2,m2,am2)
		int ind2 = k2*x2weight + l2*y2weight + m2*z2weight;
	        *(ints_buf++) -= AI0_[ind1][ind2][0] * total_pf;
	      END_FOR_CART
	    END_FOR_CART
	  
	  }
	}
      }
    }
  }

  if (need_cart2sph_transform)
    transform_contrquartets_(prim_ints_,contr_doublets_);

  if (need_sort_to_shell_doublet)
    sort_contrdoublets_to_shelldoublet_(contr_doublets_,shell_doublet_);
}


void Int1eCints::nuclear_sameam_general_()
{
  int tam1 = int_shell1_->am(0);
  int tam2 = int_shell2_->am(0);
  int z1weight = 1;
  int y1weight = tam1 + 1;
  int x1weight = y1weight * y1weight; 
  int z2weight = 1;
  int y2weight = tam2 + 1;
  int x2weight = y2weight * y2weight; 

  /* Begin loops over primitives. */
  for (int p1=0; p1nprimitive(); p1++) {
    double a1 = int_shell1_->exponent(p1);
    for (int p2=0; p2nprimitive(); p2++) {
      double a2 = int_shell2_->exponent(p2);
      
      double gamma = a1+a2;
      double oog = 1.0/gamma;
      double over_pf = exp(-a1*a2*doublet_info_.AB2*oog)*sqrt(M_PI*oog)*M_PI*oog;
      
      double P[3], PA[3], PB[3], PC[3];
      for(int xyz=0; xyz<3; xyz++) {
	P[xyz] = (a1*doublet_info_.A[xyz] + a2*doublet_info_.B[xyz])*oog;
	PA[xyz] = P[xyz] - doublet_info_.A[xyz];
	PB[xyz] = P[xyz] - doublet_info_.B[xyz];
      }

      if (bs1_->molecule() != bs2_->molecule()) {
	//	    fail();
      }

      int natom = bs1_->ncenter();
      for(int atom=0; atommolecule()->charge(atom);
	if (Z == 0.0)
	  continue;
	PC[0] = P[0] - bs1_->r(atom,0);
	PC[1] = P[1] - bs1_->r(atom,1);
	PC[2] = P[2] - bs1_->r(atom,2);
	AI_OSrecurs_(AI0_,PA,PB,PC,gamma,tam1,tam2);

	/*--- contract each buffer into appropriate location ---*/
	double *ints_buf = cart_ints_;
	for (int gc1=0; gc1ncontraction(); gc1++) {
	  double norm1 = int_shell1_->coefficient_unnorm(gc1,p1);
	  for (int gc2=0; gc2ncontraction(); gc2++) {
	    double norm2 = int_shell2_->coefficient_unnorm(gc2,p2);
	    double total_pf = over_pf * norm1 * norm2 * Z;
	    
	    int k1,l1,m1,k2,l2,m2;
	    FOR_CART(k1,l1,m1,tam1)
	      int ind1 = k1*x1weight + l1*y1weight + m1*z1weight;
	      FOR_CART(k2,l2,m2,tam2)
		int ind2 = k2*x2weight + l2*y2weight + m2*z2weight;
	        *ints_buf -= AI0_[ind1][ind2][0] * total_pf;
		ints_buf++;
	      END_FOR_CART
	    END_FOR_CART
	  
	  }
	}
      }
    }
  }

  /*----------------------------------------------------------------------
    transform to spherical harmonics and/or resort to the target ordering
   ----------------------------------------------------------------------*/
  
  /*--- sort to the target ordering ---*/
  double *source_ints_buf = cart_ints_;
  double *target_ints_buf = target_ints_buffer_;
  int target_bf1_offset = 0;
  int target_bf2_offset = 0;
  int nbf2 = int_shell2_->nfunction();
  for (int gc1=0; gc1ncontraction(); gc1++) {
    int tsize1 = INT_NCART_NN(tam1);
    for (int gc2=0; gc2ncontraction(); gc2++) {
      int tsize2 = INT_NCART_NN(tam2);
      
      int k1,l1,m1,k2,l2,m2;
      int bf1 = 0;
      FOR_CART(k1,l1,m1,tam1)
	double *target_ints_buf = target_ints_buffer_ + (target_bf1_offset+bf1)*nbf2 +
	                          target_bf2_offset;
        FOR_CART(k2,l2,m2,tam2)
  	  *(target_ints_buf++) = *(source_ints_buf++);
        END_FOR_CART
	bf1++;
      END_FOR_CART
      target_bf2_offset += tsize2;
    }
    target_bf1_offset += tsize1;
  }
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/cints/obintcints.cc�������������������������������������������������0000644�0013352�0000144�00000005710�10070147331�021603� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// obint.cc
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

using namespace sc;

OneBodyIntCints::OneBodyIntCints(Integral* integral,
                           const Ref&bs1,
                           const Ref&bs2,
                           IntegralFunction ifunc):
  OneBodyInt(integral,bs1,bs2)
{
  bool need_overlap = true;
  bool need_coulomb = true;
  if (ifunc == &Int1eCints::nuclear) {
    need_overlap = false;
  }
  else if (ifunc == &Int1eCints::overlap || ifunc == &Int1eCints::kinetic ||
	   ifunc == &Int1eCints::edipole || ifunc == &Int1eCints::equadrupole) {
    need_coulomb = false;
  }

  int ntypes = 1;
  if (ifunc == &Int1eCints::edipole)
    ntypes = 3;
  if (ifunc == &Int1eCints::equadrupole)
    ntypes = 6;
    
  int1ecints_ = new Int1eCints(integral,bs1,bs2,0,need_overlap, need_coulomb, ntypes);
  intfunc_ = ifunc;
  buffer_ = int1ecints_->buffer();
}

OneBodyIntCints::~OneBodyIntCints()
{
}

void OneBodyIntCints::set_multipole_origin(const Ref& origin)
{
  int1ecints_->set_multipole_origin(origin);
}

void OneBodyIntCints::set_EdotV_origin(const Ref& origin)
{
  int1ecints_->set_EdotV_origin(origin);
}

void OneBodyIntCints::set_Q_origin(const Ref& origin)
{
  int1ecints_->set_Q_origin(origin);
}

void
OneBodyIntCints::compute_shell(int i, int j)
{
  (int1ecints_.pointer()->*intfunc_)(i, j);
}

bool
OneBodyIntCints::cloneable()
{
  return true;
}

Ref
OneBodyIntCints::clone()
{
  Ref obcints
      = new OneBodyIntCints(integral_, bs1_, bs2_, intfunc_);

  // make sure the full state of this object gets set up
  // in the clone
  obcints->set_multipole_origin(int1ecints_->multipole_origin());
  obcints->set_EdotV_origin(int1ecints_->EdotV_origin());
  obcints->set_Q_origin(int1ecints_->Q_origin());

  return obcints.pointer();
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
��������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/cints/obintcints.h��������������������������������������������������0000644�0013352�0000144�00000003736�10070147331�021453� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// obint.h
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_cints_obint_h
#define _chemistry_qc_cints_obint_h

#include 
#include 

namespace sc {

/** This implements most one body integrals in the Cints library. It is
    given a function pointer to the Int1e member that computes the
    particular integral of interest. */
class OneBodyIntCints : public OneBodyInt {
    Ref int1ecints_;
    typedef void (Int1eCints::*IntegralFunction)(int,int);
    IntegralFunction intfunc_;
  public:
    OneBodyIntCints(Integral*,
                 const Ref&, const Ref&,
                 IntegralFunction);
    ~OneBodyIntCints();
 
    void set_multipole_origin(const Ref&);
    void set_EdotV_origin(const Ref&);
    void set_Q_origin(const Ref&);

    void compute_shell(int,int);

    bool cloneable();
    Ref clone();
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
����������������������������������mpqc-2.3.1/src/lib/chemistry/qc/cints/obosrr.cc�����������������������������������������������������0000644�0013352�0000144�00000015636�07620332024�020747� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// obosrr.cc
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#include 
#include 

using namespace std;
using namespace sc;

inline void fail()
{
  ExEnv::errn() << scprintf("failing module:\n%s",__FILE__) << endl;
  abort();
}


/* Recurrence relation are from the Obara-Saika paper - pp. 3971-3972 */

void Int1eCints::AI_OSrecurs_(double ***AI0, double PA[3], double PB[3],
			      double PC[3], double gamma, int iang, int jang)
{
  int a,b,m;
  int izm = 1;
  int iym = iang + 1;
  int ixm = iym * iym;
  int jzm = 1;
  int jym = jang + 1;
  int jxm = jym * jym;
  int ix,iy,iz,jx,jy,jz;
  int iind,jind;
  double pp = 1/(2*gamma);
  int mmax = iang+jang;
  double tmp = sqrt(gamma)*M_2_SQRTPI;
  double u = gamma*(PC[0]*PC[0] + PC[1]*PC[1] + PC[2]*PC[2]);
  double *F = Fm_Eval_->values(mmax,u);

	/* Computing starting integrals for recursion */

  for(m=0;m<=mmax;m++)
    AI0[0][0][m] = tmp*F[m];

	/* Upward recursion in j with i=0 */
  
  for(b=1;b<=jang;b++)
    for(jx=0;jx<=b;jx++)
    for(jy=0;jy<=b-jx;jy++) {
      jz = b-jx-jy;
      jind = jx*jxm+jy*jym+jz*jzm;
      if (jz > 0) {
        for(m=0;m<=mmax-b;m++)	/* Electrostatic potential integrals */
          AI0[0][jind][m] = PB[2]*AI0[0][jind-jzm][m] - 
                            PC[2]*AI0[0][jind-jzm][m+1];
	if (jz > 1) {
          for(m=0;m<=mmax-b;m++)
            AI0[0][jind][m] += pp*(jz-1)*(AI0[0][jind-2*jzm][m] -
                                          AI0[0][jind-2*jzm][m+1]);
        }
      }
      else 
      if (jy > 0) {
        for(m=0;m<=mmax-b;m++)
          AI0[0][jind][m] = PB[1]*AI0[0][jind-jym][m] -
                            PC[1]*AI0[0][jind-jym][m+1];
        if (jy > 1) {
          for(m=0;m<=mmax-b;m++)  
            AI0[0][jind][m] += pp*(jy-1)*(AI0[0][jind-2*jym][m] -
                                          AI0[0][jind-2*jym][m+1]);
        }
      }
      else
      if (jx > 0) {
        for(m=0;m<=mmax-b;m++)
          AI0[0][jind][m] = PB[0]*AI0[0][jind-jxm][m] -
                            PC[0]*AI0[0][jind-jxm][m+1];
        if (jx > 1) {
          for(m=0;m<=mmax-b;m++)  
            AI0[0][jind][m] += pp*(jx-1)*(AI0[0][jind-2*jxm][m] -
                                          AI0[0][jind-2*jxm][m+1]);
        }
      }
      else
	fail();
    }
 


  /* The following fragment cannot be vectorized easily, I guess :-) */
	/* Upward recursion in i with all possible j's */

  for(b=0;b<=jang;b++)
    for(jx=0;jx<=b;jx++)
    for(jy=0;jy<=b-jx;jy++) {
    jz = b-jx-jy;
    jind = jx*jxm + jy*jym + jz*jzm;
    for(a=1;a<=iang;a++)
      for(ix=0;ix<=a;ix++)
      for(iy=0;iy<=a-ix;iy++) {
        iz = a-ix-iy;
        iind = ix*ixm + iy*iym + iz*izm;
        if (iz > 0) {
          for(m=0;m<=mmax-a-b;m++)
            AI0[iind][jind][m] = PA[2]*AI0[iind-izm][jind][m] - 
                                 PC[2]*AI0[iind-izm][jind][m+1];
          if (iz > 1) {
            for(m=0;m<=mmax-a-b;m++)
              AI0[iind][jind][m] += pp*(iz-1)*
               (AI0[iind-2*izm][jind][m] - AI0[iind-2*izm][jind][m+1]);
          }
          if (jz > 0) {
            for(m=0;m<=mmax-a-b;m++)
              AI0[iind][jind][m] += pp*jz*
               (AI0[iind-izm][jind-jzm][m] - AI0[iind-izm][jind-jzm][m+1]);
          }
        }
        else
	if (iy > 0) {
          for(m=0;m<=mmax-a-b;m++)
            AI0[iind][jind][m] = PA[1]*AI0[iind-iym][jind][m] -
                                 PC[1]*AI0[iind-iym][jind][m+1];
	  if (iy > 1) {
            for(m=0;m<=mmax-a-b;m++)
              AI0[iind][jind][m] += pp*(iy-1)*
              (AI0[iind-2*iym][jind][m] - AI0[iind-2*iym][jind][m+1]);
          }
	  if (jy > 0) {
            for(m=0;m<=mmax-a-b;m++)
              AI0[iind][jind][m] += pp*jy*
               (AI0[iind-iym][jind-jym][m] - AI0[iind-iym][jind-jym][m+1]);
          }
        }
        else
	if (ix > 0) {
          for(m=0;m<=mmax-a-b;m++)
            AI0[iind][jind][m] = PA[0]*AI0[iind-ixm][jind][m] -
                                 PC[0]*AI0[iind-ixm][jind][m+1];
          if (ix > 1) {
            for(m=0;m<=mmax-a-b;m++)
              AI0[iind][jind][m] += pp*(ix-1)*
               (AI0[iind-2*ixm][jind][m] - AI0[iind-2*ixm][jind][m+1]);
          }
          if (jx > 0) {
            for(m=0;m<=mmax-a-b;m++)
              AI0[iind][jind][m] += pp*jx*
               (AI0[iind-ixm][jind-jxm][m] - AI0[iind-ixm][jind-jxm][m+1]);  
          }
        }
        else
	  fail();
      }
    }

  return;
}


void Int1eCints::OI_OSrecurs_(double **OIX, double **OIY, double **OIZ, double PA[3], double PB[3],
			      double gamma, int lmaxi, int lmaxj)
{
  int i,j,k;
  double pp = 1/(2*gamma);

  OIX[0][0] = OIY[0][0] = OIZ[0][0] = 1.0;

	/* Upward recursion in j for i=0 */

  OIX[0][1] = PB[0];
  OIY[0][1] = PB[1];
  OIZ[0][1] = PB[2];

  for(j=1;j
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#include 

#include 
#include 

using namespace sc;

void Int1eCints::overlap(int sh1, int sh2)
{
  zero_buffers_();
  compute_doublet_info_(sh1, sh2);

  int maxam1 = int_shell1_->max_am();
  int minam1 = int_shell1_->min_am();
  int maxam2 = int_shell2_->max_am();
  int minam2 = int_shell2_->min_am();
  
  if (maxam1 != minam1 || maxam2 != minam2) {
    overlap_full_general_();
  }
  else {
    overlap_full_general_();
  }
}


void Int1eCints::overlap_full_general_()
{
  int maxam1 = int_shell1_->max_am();
  int maxam2 = int_shell2_->max_am();

  /* See if need to transform to spherical harmonics */
  bool need_cart2sph_transform = false;
  if (int_shell1_->has_pure() ||
      int_shell2_->has_pure())
    need_cart2sph_transform = true;

  /* See if contraction quartets need to be resorted into a shell quartet */
  bool need_sort_to_shell_doublet = false;
  int num_gen_shells = 0;
  if (int_shell1_->ncontraction() > 1)
    num_gen_shells++;
  if (int_shell2_->ncontraction() > 1)
    num_gen_shells++;
  if (maxam1 + maxam2 && num_gen_shells >= 1)
    need_sort_to_shell_doublet = true;

  /* Determine where integrals need to go at each stage */
  if (need_sort_to_shell_doublet) {
      prim_ints_ = cart_ints_;
      if (need_cart2sph_transform)
	contr_doublets_ = sphharm_ints_;
      else
	contr_doublets_ = cart_ints_;
      shell_doublet_ = target_ints_buffer_;
    }
    else {
      if (need_cart2sph_transform) {
	prim_ints_ = cart_ints_;
	contr_doublets_ = target_ints_buffer_;
	shell_doublet_ = target_ints_buffer_;
      }
      else {
	prim_ints_ = target_ints_buffer_;
	shell_doublet_ = target_ints_buffer_;
      }
    }

  /* Begin loops over primitives. */
  for (int p1=0; p1nprimitive(); p1++) {
    double a1 = int_shell1_->exponent(p1);
    for (int p2=0; p2nprimitive(); p2++) {
      double a2 = int_shell2_->exponent(p2);
      
      double gamma = a1+a2;
      double oog = 1.0/gamma;
      double over_pf = exp(-a1*a2*doublet_info_.AB2*oog)*sqrt(M_PI*oog)*M_PI*oog;
      
      double P[3], PA[3], PB[3], PC[3];
      for(int xyz=0; xyz<3; xyz++) {
	P[xyz] = (a1*doublet_info_.A[xyz] + a2*doublet_info_.B[xyz])*oog;
	PA[xyz] = P[xyz] - doublet_info_.A[xyz];
	PB[xyz] = P[xyz] - doublet_info_.B[xyz];
      }

      OI_OSrecurs_(OIX_,OIY_,OIZ_,PA,PB,gamma,maxam1,maxam2);

      /*--- contract each buffer into appropriate location ---*/
      double *ints_buf = prim_ints_;
      for (int gc1=0; gc1ncontraction(); gc1++) {
	double norm1 = int_shell1_->coefficient_unnorm(gc1,p1);
	int am1 = int_shell1_->am(gc1);
	for (int gc2=0; gc2ncontraction(); gc2++) {
	  double norm2 = int_shell2_->coefficient_unnorm(gc2,p2);
	  int am2 = int_shell2_->am(gc2);
	  double total_pf = over_pf * norm1 * norm2;
	  
	  int k1,l1,m1,k2,l2,m2;
	  FOR_CART(k1,l1,m1,am1)
	    FOR_CART(k2,l2,m2,am2)
	      *(ints_buf++) += OIX_[k1][k2] * OIY_[l1][l2] * OIZ_[m1][m2] * total_pf;
	    END_FOR_CART
	  END_FOR_CART
	  
	}
      }
    }
  }

  if (need_cart2sph_transform)
    transform_contrquartets_(prim_ints_,contr_doublets_);

  if (need_sort_to_shell_doublet)
    sort_contrdoublets_to_shelldoublet_(contr_doublets_,shell_doublet_);
}


void Int1eCints::overlap_sameam_general_()
{
  int tam1 = int_shell1_->am(0);
  int tam2 = int_shell2_->am(0);

  /* Begin loops over primitives. */
  for (int p1=0; p1nprimitive(); p1++) {
    double a1 = int_shell1_->exponent(p1);
    for (int p2=0; p2nprimitive(); p2++) {
      double a2 = int_shell2_->exponent(p2);
      
      double gamma = a1+a2;
      double oog = 1.0/gamma;
      double over_pf = exp(-a1*a2*doublet_info_.AB2*oog)*sqrt(M_PI*oog)*M_PI*oog;
      
      double P[3], PA[3], PB[3], PC[3];
      for(int xyz=0; xyz<3; xyz++) {
	P[xyz] = (a1*doublet_info_.A[xyz] + a2*doublet_info_.B[xyz])*oog;
	PA[xyz] = P[xyz] - doublet_info_.A[xyz];
	PB[xyz] = P[xyz] - doublet_info_.B[xyz];
      }

      OI_OSrecurs_(OIX_,OIY_,OIZ_,PA,PB,gamma,tam1,tam2);

      /*--- contract each buffer into appropriate location ---*/
      double *ints_buf = cart_ints_;
      for (int gc1=0; gc1ncontraction(); gc1++) {
	double norm1 = int_shell1_->coefficient_unnorm(gc1,p1);
	for (int gc2=0; gc2ncontraction(); gc2++) {
	  double norm2 = int_shell2_->coefficient_unnorm(gc2,p2);
	  double total_pf = over_pf * norm1 * norm2;
	  
	  int k1,l1,m1,k2,l2,m2;
	  FOR_CART(k1,l1,m1,tam1)
	    FOR_CART(k2,l2,m2,tam2)
	      *(ints_buf++) += OIX_[k1][k2] * OIY_[l1][l2] * OIZ_[m1][m2] * total_pf;
	    END_FOR_CART
	  END_FOR_CART
	  
	}
      }
    }
  }

  /*----------------------------------------------------------------------
    transform to spherical harmonics and/or resort to the target ordering
   ----------------------------------------------------------------------*/
  
  /*--- sort to the target ordering ---*/
  double *source_ints_buf = cart_ints_;
  double *target_ints_buf = target_ints_buffer_;
  int target_bf1_offset = 0;
  int target_bf2_offset = 0;
  int nbf2 = int_shell2_->nfunction();
  for (int gc1=0; gc1ncontraction(); gc1++) {
    int tsize1 = INT_NCART_NN(tam1);
    for (int gc2=0; gc2ncontraction(); gc2++) {
      int tsize2 = INT_NCART_NN(tam2);
      
      int k1,l1,m1,k2,l2,m2;
      int bf1 = 0;
      FOR_CART(k1,l1,m1,tam1)
	double *target_ints_buf = target_ints_buffer_ + (target_bf1_offset+bf1)*nbf2 +
	                          target_bf2_offset;
        FOR_CART(k2,l2,m2,tam2)
  	  *(target_ints_buf++) = *(source_ints_buf++);
        END_FOR_CART
	bf1++;
      END_FOR_CART
      target_bf2_offset += tsize2;
    }
    target_bf1_offset += tsize1;
  }
}


/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/cints/permute2e.cc��������������������������������������������������0000644�0013352�0000144�00000021045�07620332024�021340� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// permute2e.cc
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#include 
#include 
#ifdef DMALLOC
#include 
#endif

using namespace std;
using namespace sc;

inline int max(int a,int b) { return (a > b) ? a : b;}
inline void fail()
{
  ExEnv::errn() << scprintf("failing module:\n%s",__FILE__) << endl;
  abort();
}

void Int2eCints::sort_contrquartets_to_shellquartet_(double *source_ints_buf, double *target_ints_buf)
{
  int target_bf1_offset = 0;
  int nbf2 = int_shell2_->nfunction();
  int nbf3 = int_shell3_->nfunction();
  int nbf4 = int_shell4_->nfunction();
  int nbf234 = nbf2*nbf3*nbf4;
  int nbf34 = nbf3*nbf4;
  for (int gc1=0; gc1ncontraction(); gc1++) {
    int am1 = int_shell1_->am(gc1);
    int tsize1 = int_shell1_->nfunction(gc1);

    int target_bf2_offset = 0;
    for (int gc2=0; gc2ncontraction(); gc2++) {
      int am2 = int_shell2_->am(gc2);
      int tsize2 = int_shell2_->nfunction(gc2);

      int target_bf3_offset = 0;
      for (int gc3=0; gc3ncontraction(); gc3++) {
	int am3 = int_shell3_->am(gc3);
	int tsize3 = int_shell3_->nfunction(gc3);
	
	int target_bf4_offset = 0;
	for (int gc4=0; gc4ncontraction(); gc4++) {
	  int am4 = int_shell4_->am(gc4);
	  int tsize4 = int_shell4_->nfunction(gc4);

	  double *target_offset = target_ints_buf +
	    ((target_bf1_offset*nbf2 +
	      target_bf2_offset)*nbf3 +
	     target_bf3_offset)*nbf4 +
	    target_bf4_offset;
	  for (int bf1 = 0; bf1 < tsize1; bf1++, target_offset+=(nbf234-tsize2*nbf34)) {
	    for (int bf2 = 0; bf2 < tsize2; bf2++, target_offset+=(nbf34-tsize3*nbf4)) {
	      for (int bf3 = 0; bf3 < tsize3; bf3++, target_offset+=(nbf4-tsize4)) {
		for (int bf4 = 0; bf4 < tsize4; bf4++) {
	  
		  *(target_offset++) = *(source_ints_buf++);

		}
	      }
	    }
	  }

	  target_bf4_offset += tsize4;
	}
	target_bf3_offset += tsize3;
      }
      target_bf2_offset += tsize2;
    }
    target_bf1_offset += tsize1;
  }
}


//void Int2eCints::get_nonredundant_ints_(double *source, double *target, int e13e24, int e12, int e34)
//{
//  if (e13e24 && e12 && e34)
//    get_nonredundant_1111_(source,target);
//  else if (e13e24)
//    get_nonredundant_1212_(source,target);
//  else
//    get_nonredundant_1234_(source,target);
//}


// source can be safely same as target

void Int2eCints::get_nonredundant_ints_(double *source, double *target, int e13e24, int e12, int e34)
{
  int i,j,k,l;

  int nbf1 = int_shell1_->nfunction();
  int nbf2 = int_shell2_->nfunction();
  int nbf3 = int_shell3_->nfunction();
  int nbf4 = int_shell4_->nfunction();

  double *redundant_ptr = source;
  double *nonredundant_ptr = target;

  int nbf34 = nbf3*nbf4;
  for (i=0; infunction();
  int nbf2 = int_shell2_->nfunction();
  int nbf3 = int_shell4_->nfunction();
  int nbf4 = int_shell3_->nfunction();
  for (int bf1=0; bf1nfunction();
  int nbf2 = int_shell1_->nfunction();
  int nbf3 = int_shell3_->nfunction();
  int nbf4 = int_shell4_->nfunction();
  for (int bf2=0; bf2nfunction();
  int nbf2 = int_shell1_->nfunction();
  int nbf3 = int_shell4_->nfunction();
  int nbf4 = int_shell3_->nfunction();
  for (int bf2=0; bf2nfunction();
  int nbf2 = int_shell4_->nfunction();
  int nbf3 = int_shell1_->nfunction();
  int nbf4 = int_shell2_->nfunction();
  for (int bf3=0; bf3nfunction();
  int nbf2 = int_shell3_->nfunction();
  int nbf3 = int_shell1_->nfunction();
  int nbf4 = int_shell2_->nfunction();
  for (int bf3=0; bf3nfunction();
  int nbf2 = int_shell4_->nfunction();
  int nbf3 = int_shell2_->nfunction();
  int nbf4 = int_shell1_->nfunction();
  for (int bf4=0; bf4nfunction();
  int nbf2 = int_shell3_->nfunction();
  int nbf3 = int_shell2_->nfunction();
  int nbf4 = int_shell1_->nfunction();
  for (int bf4=0; bf4
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#include 

#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

inline int max(int a,int b) { return (a > b) ? a : b;}
inline void fail()
{
  ExEnv::errn() << scprintf("failing module:\n%s",__FILE__) << endl;
  abort();
}

PrimPairsCints::PrimPairsCints(const Ref& bs1,
				 const Ref& bs2)
{
  bs1_ = bs1;
  bs2_ = bs2;
  nprim1_ = bs1_->nprimitive();
  nprim2_ = bs2_->nprimitive();
  prim_pair_ = new prim_pair_t[nprim1_*nprim2_];

  int nshell1 = bs1_->nshell();
  int nshell2 = bs2_->nshell();

  double A[3], B[3];
  for(int s1=0; s1shell(s1);
    int np1 = shell1.nprimitive();
    int p1_offset = bs1_->shell_to_primitive(s1);

    for(int xyz=0; xyz<3; xyz++)
      A[xyz] = bs1_->molecule()->r(bs1_->shell_to_center(s1),xyz);

    for(int s2=0; s2shell(s2);
      int np2 = shell2.nprimitive();
      int p2_offset = bs2_->shell_to_primitive(s2);

      for(int xyz=0; xyz<3; xyz++)
	B[xyz] = bs2_->molecule()->r(bs2_->shell_to_center(s2),xyz);

      double AB2 = (A[0]-B[0])*(A[0]-B[0]) + 
	(A[1]-B[1])*(A[1]-B[1]) +
	(A[2]-B[2])*(A[2]-B[2]);

      /*--- compute primitive pair data ---*/
      int p12_offset = nprim2_*p1_offset + p2_offset;
      prim_pair_t *row_offset = &(prim_pair_[p12_offset]);
      for(int p1=0; p1gamma = gamma;
	  pair_ptr->ovlp = t*sqrt(t)*exp(-exp1*exp2*AB2*oog);
	  for(int xyz=0; xyz<3; xyz++)
	    pair_ptr->P[xyz] = (exp1*A[xyz] + exp2*B[xyz])*oog;
	}
      }
    }
  }
}

PrimPairsCints::~PrimPairsCints()
{
  delete[] prim_pair_;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/cints/primpairs.h���������������������������������������������������0000644�0013352�0000144�00000003767�07620332024�021313� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// primpairs.h
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma interface
#endif

#ifndef _chemistry_qc_cints_primpairs_h
#define _chemistry_qc_cints_primpairs_h

#include 
#include 

namespace sc {

typedef struct {
      double P[3];
      double gamma;
      double ovlp;
} prim_pair_t;

/** PrimPairsCints contains primitive pair data */
class PrimPairsCints : public RefCount {
  Ref bs1_;
  Ref bs2_;
  int nprim1_;
  int nprim2_;
  prim_pair_t *prim_pair_;
  
  public:
  PrimPairsCints(const Ref&,
		 const Ref&);
  ~PrimPairsCints();

  prim_pair_t* prim_pair(int p1, int p2) const { return prim_pair_ + p1*nprim2_ + p2; };
  double P(int p1, int p2, int xyz) const { return prim_pair_[p1*nprim2_ + p2].P[xyz]; };
  double gamma(int p1, int p2) const { return prim_pair_[p1*nprim2_ + p2].gamma; };
  double ovlp(int p1, int p2) const { return prim_pair_[p1*nprim2_ + p2].ovlp; };

};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
���������mpqc-2.3.1/src/lib/chemistry/qc/cints/shellpairs.cc�������������������������������������������������0000644�0013352�0000144�00000007064�07620332024�021603� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// shellpairs.cc
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

inline int max(int a,int b) { return (a > b) ? a : b;}
inline void fail()
{
  ExEnv::errn() << scprintf("failing module:\n%s",__FILE__) << endl;
  abort();
}

/*----------------
  ShellPairsCints
  ----------------*/
static ClassDesc ShellPairCints_cd(
  typeid(ShellPairCints),"ShellPairCints",1,"virtual public SavableState",
  0, 0, create);

ShellPairCints::ShellPairCints(Ref& p)
{
  prim_pairs_ = p;
}

ShellPairCints::ShellPairCints(StateIn& si) :
  SavableState(si)
{
  si.get(prim1_offset_);
  si.get(prim2_offset_);
}

ShellPairCints::~ShellPairCints()
{
}

void ShellPairCints::save_data_state(StateOut& so)
{
  so.put(prim1_offset_);
  so.put(prim2_offset_);
}

void ShellPairCints::init(const int p1_offset, const int p2_offset)
{
  prim1_offset_ = p1_offset;
  prim2_offset_ = p2_offset;
}

/*----------------
  ShellPairsCints
  ----------------*/
static ClassDesc ShellPairsCints_cd(
  typeid(ShellPairsCints),"ShellPairsCints",1,"virtual public SavableState",
  0, 0, create);

ShellPairsCints::ShellPairsCints(const Ref& bs1,
				 const Ref& bs2)
{
  bs1_ = bs1;
  bs2_ = bs2;
  prim_pairs_ = new PrimPairsCints(bs1_,bs2_);
  shell_pair_ = new ShellPairCints(prim_pairs_);
}

ShellPairsCints::ShellPairsCints(const Ref& sp)
{
  bs1_ = sp->bs1_;
  bs2_ = sp->bs2_;
  prim_pairs_ = sp->prim_pairs_;
  shell_pair_ = new ShellPairCints(prim_pairs_);
}

ShellPairsCints::ShellPairsCints(StateIn& si) :
  SavableState(si)
{
  bs1_ << SavableState::restore_state(si);
  bs2_ << SavableState::restore_state(si);
  prim_pairs_ = new PrimPairsCints(bs1_,bs2_);
  shell_pair_ << SavableState::restore_state(si);
  init_shell_pair(*this);
}

ShellPairsCints::~ShellPairsCints()
{
}

void ShellPairsCints::save_data_state(StateOut& so)
{
  SavableState::save_state(bs1_.pointer(),so);
  SavableState::save_state(bs2_.pointer(),so);
  SavableState::save_state(shell_pair_.pointer(),so);
}

namespace sc {
void init_shell_pair(ShellPairsCints& sp)
{ sp.shell_pair_->prim_pairs_ = sp.prim_pairs_; }
}


/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/cints/shellpairs.h��������������������������������������������������0000644�0013352�0000144�00000005671�07620332024�021447� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// shellpairs.h
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma interface
#endif

#ifndef _chemistry_qc_cints_shellpairs_h
#define _chemistry_qc_cints_shellpairs_h

#include 
#include 
#include 

namespace sc {

class ShellPairsCints;

/** ShellPairCints provides all primitive pair data for a given shell pair */
class ShellPairCints : virtual public SavableState {
  int prim1_offset_;
  int prim2_offset_;
  Ref prim_pairs_;

  friend void init_shell_pair(ShellPairsCints&);
  
  public:
  ShellPairCints(Ref&);
  ShellPairCints(StateIn&);
  ~ShellPairCints();

  void save_data_state(StateOut&);

  void init(const int,
	    const int);

  prim_pair_t* prim_pair(int p1, int p2) const { return prim_pairs_->prim_pair(p1+prim1_offset_,p2+prim2_offset_); };
  double prim_pair_P(int p1, int p2, int xyz) const { return prim_pairs_->P(p1+prim1_offset_,p2+prim2_offset_,xyz); };
  double prim_pair_gamma(int p1, int p2) const { return prim_pairs_->gamma(p1+prim1_offset_,p2+prim2_offset_); };
  double prim_pair_ovlp(int p1, int p2) const { return prim_pairs_->ovlp(p1+prim1_offset_,p2+prim2_offset_); }
};


/** ShellPairsCints contains primitive pair data for all shell pairs */
class ShellPairsCints: virtual public SavableState {
  Ref bs1_;
  Ref bs2_;
  Ref prim_pairs_;
  Ref shell_pair_;
  
  public:
  ShellPairsCints(const Ref&,
		  const Ref&);
  ShellPairsCints(const Ref&);
  ShellPairsCints(const Ref&);
  ShellPairsCints(StateIn&);

  ~ShellPairsCints();

  void save_data_state(StateOut&);

  friend void init_shell_pair(ShellPairsCints&);
  ShellPairCints* shell_pair(int si, int sj) const {
    shell_pair_->init(bs1_->shell_to_primitive(si), bs2_->shell_to_primitive(sj));
    return shell_pair_.pointer();
  }
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�����������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/cints/static.h������������������������������������������������������0000644�0013352�0000144�00000001407�07620332024�020561� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������
/*------------------------------------------------
  Useful definitions for some arrays which should
  be static to make functions work well
 ------------------------------------------------*/
#ifdef STATIC_OO2NP1
static double oo2np1[] = {1.0,  1.0/3.0,  1.0/5.0,  1.0/7.0,  1.0/9.0,
			  1.0/11.0, 1.0/13.0, 1.0/15.0, 1.0/17.0, 1.0/19.0,
			  1.0/21.0, 1.0/23.0, 1.0/25.0, 1.0/27.0, 1.0/29.0,
			  1.0/31.0, 1.0/33.0, 1.0/35.0, 1.0/37.0, 1.0/39.0,
			  1.0/41.0, 1.0/43.0, 1.0/45.0, 1.0/47.0, 1.0/49.0,
			  1.0/51.0, 1.0/53.0, 1.0/55.0, 1.0/57.0, 1.0/59.0,
			  1.0/61.0, 1.0/63.0, 1.0/65.0, 1.0/67.0, 1.0/69.0,
			  1.0/71.0, 1.0/73.0, 1.0/75.0, 1.0/77.0, 1.0/79.0};
#endif

#ifdef STATIC_OON
static double oon[] = {0.0, 1.0, 1.0/2.0, 1.0/3.0, 1.0/4.0, 1.0/5.0};
#endif
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/cints/storage.cc����������������������������������������������������0000644�0013352�0000144�00000004002�07620332024�021066� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// storage.cc
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

inline int max(int a,int b) { return (a > b) ? a : b;}
inline void fail()
{
  ExEnv::errn() << scprintf("failing module:\n%s",__FILE__) << endl;
  abort();
}

void
Int2eCints::init_storage(size_t size)
{
  if (size) storage_ = size;
  else storage_ = 0;
}

void
Int2eCints::done_storage()
{
  storage_ = 0;
}


void
Int2eCints::check_storage_() const
{
  //  if (storage_used_ > storage_) {
  //    ExEnv::err() << scprintf("Not enough storage allowed for integrals evaluators:") << endl;
  //    ExEnv::err() << scprintf("storage_ = %ld",storage_) << endl;
  //    ExEnv::err() << scprintf("storage_used_ = %ld",storage_used_) << endl;
  //    abort();
  //  }
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/cints/storage.h�����������������������������������������������������0000644�0013352�0000144�00000002237�07620332024�020740� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// storage.h
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma interface
#endif

#ifndef _chemistry_qc_cints_storage_h
#define _chemistry_qc_cints_storage_h

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/cints/tbintcints.cc�������������������������������������������������0000644�0013352�0000144�00000007626�10070147331�021620� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// tbint.cc
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation "junk.h"
#endif

#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

inline void fail()
{
  ExEnv::errn() << scprintf("failing module:\n%s",__FILE__) << endl;
  abort();
}

TwoBodyIntCints::TwoBodyIntCints(Integral*integral,
				 const Ref& b1,
				 const Ref& b2,
				 const Ref& b3,
				 const Ref& b4,
				 size_t storage, tbinteval int2etype):
  TwoBodyInt(integral,b1,b2,b3,b4)
{
  // Which evaluator to use
  switch (int2etype) {
  case erieval:
    int2ecints_ = new EriCints(integral,b1,b2,b3,b4,storage);
    break;
  case grteval:
    int2ecints_ = new GRTCints(integral,b1,b2,b3,b4,storage);
    break;
  default:
    ExEnv::errn() << scprintf("Tried to construct a two-electron integral evaluator of unimplemented or unknown type") << endl;
    fail();
  }

  buffer_ = int2ecints_->buffer();
  integral_->adjust_storage(int2ecints_->storage_used());
}

TwoBodyIntCints::~TwoBodyIntCints()
{
  integral_->adjust_storage(-int2ecints_->storage_used());
}

void
TwoBodyIntCints::compute_shell(int is, int js, int ks, int ls)
{
  int2ecints_->set_redundant(redundant());
  int2ecints_->compute_quartet(&is,&js,&ks,&ls);
}

int
TwoBodyIntCints::log2_shell_bound(int is, int js, int ks, int ls)
{
  return 10000000;//int2ecints_->erep_4bound(is,js,ks,ls);
}

void
TwoBodyIntCints::set_integral_storage(size_t storage)
{
  int2ecints_->init_storage(storage);
}

//////////////////////////////////////////////////////////////////////////

TwoBodyDerivIntCints::TwoBodyDerivIntCints(Integral*integral,
					   const Ref& b1,
					   const Ref& b2,
					   const Ref& b3,
					   const Ref& b4,
					   size_t storage, tbinteval int2etype):
  TwoBodyDerivInt(integral,b1,b2,b3,b4)
{
  // Which evaluator to use
  switch (int2etype) {
  default:
    ExEnv::errn() << scprintf("Tried to construct a two-electron derivative integral evaluator of unimplemented or unknown type") << endl;
    fail();
  }

  //  int2ecints_ = new EriCints(integral,b1,b2,b3,b4,1,storage);
  //buffer_ = int2ecints_->buffer();
  //integral_->adjust_storage(int2ecints_->storage_used());
}

TwoBodyDerivIntCints::~TwoBodyDerivIntCints()
{
  //  integral_->adjust_storage(-int2ecints_->used_storage());
}

void
TwoBodyDerivIntCints::compute_shell(int is, int js, int ks, int ls,
                                 DerivCenters&c)
{
  int center;
  int sh[4], sz[4];

  sh[0]=is; sh[1]=js; sh[2]=ks; sh[3]=ls;

}


int
TwoBodyDerivIntCints::log2_shell_bound(int is, int js, int ks, int ls)
{
  return 0;//int2ecints_->erep_4bound_1der(is,js,ks,ls);
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
����������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/cints/tbintcints.h��������������������������������������������������0000644�0013352�0000144�00000005477�10070147331�021464� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// tbint.h
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_cints_tbint_h
#define _chemistry_qc_cints_tbint_h

#include 
#include 

namespace sc {

// Types of available 2-electron integral evaluators
typedef enum {erieval = 0, grteval = 1, greval = 2} tbinteval;

/** This implements electron repulsion integrals in the IntCints library. */
class TwoBodyIntCints : public TwoBodyInt {
  protected:
    Ref int2ecints_;
  
  public:
    TwoBodyIntCints(Integral*integral,
                 const Ref&b1,
                 const Ref&b2,
                 const Ref&b3,
                 const Ref&b4,
                 size_t storage, tbinteval int2etype);
    ~TwoBodyIntCints();

    int log2_shell_bound(int,int,int,int);
    void compute_shell(int,int,int,int);

    size_t used_storage() const { return int2ecints_->storage_used(); }
    void set_integral_storage(size_t storage);

    const double *buffer(tbint_type te_type) const {
      return int2ecints_->buffer(te_type);
    }
};

/** This implements electron repulsion derivative integrals in the IntV3
    library. */
class TwoBodyDerivIntCints : public TwoBodyDerivInt {
  protected:
    Ref int2ecints_;

  public:
    TwoBodyDerivIntCints(Integral*integral,
                      const Ref&b1,
                      const Ref&b2,
                      const Ref&b3,
                      const Ref&b4,
                      size_t storage, tbinteval int2etype);
    ~TwoBodyDerivIntCints();

    int log2_shell_bound(int,int,int,int);
    void compute_shell(int,int,int,int,DerivCenters&);

    size_t used_storage() const { return int2ecints_->storage_used(); }
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/cints/tform.cc������������������������������������������������������0000644�0013352�0000144�00000031032�07620332024�020554� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// tformv3.cc
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#if defined(__GNUC__)
#pragma implementation
#endif

#include 
#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

inline int max(int a,int b) { return (a > b) ? a : b;}
inline void fail()
{
  ExEnv::errn() << scprintf("failing module:\n%s",__FILE__) << endl;
  abort();
}

static void transform1e_1(SphericalTransformIter&, double*, double*, int);
static void transform1e_2(SphericalTransformIter&, double*, double*, int, int);
static void transform1e_vec_2(const int, SphericalTransformIter&, double*, double*, int, int);
static void transform2e_1(SphericalTransformIter&, double*, double*, int);
static void transform2e_2(SphericalTransformIter&, double*, double*, int, int, int);
static void transform2e_3(SphericalTransformIter&, double*, double*, int, int, int);
static void transform2e_4(SphericalTransformIter&, double*, double*, int, int);

void Int1eCints::transform_contrquartets_(double * source_ints_buf, double *target_ints_buf)
{
  double *source1, *target1;
  double *source2, *target2;
  double *source = source_ints_buf;
  double *target = target_ints_buf;
  double *tmpbuf = tformbuf_;

  for (int gc1=0; gc1ncontraction(); gc1++) {
    int am1 = int_shell1_->am(gc1);
    int is_pure1 = int_shell1_->is_pure(gc1) ? 1 : 0;
    int ncart1 = int_shell1_->ncartesian(gc1);
    int nbf1 = int_shell1_->nfunction(gc1);

    int target_bf2_offset = 0;
    for (int gc2=0; gc2ncontraction(); gc2++) {
      int am2 = int_shell2_->am(gc2);
      int is_pure2 = int_shell2_->is_pure(gc2) ? 1 : 0;
      int ncart2 = int_shell2_->ncartesian(gc2);
      int nbf2 = int_shell2_->nfunction(gc2);
      
      int transform_index = 2*is_pure1 + is_pure2;
      switch (transform_index) {
      case 0:
	break;

      case 1:
	source2 = source;
	target2 = target;
	break;
	
      case 2:
	source1 = source;
	target1 = target;
	break;

      case 3:
	source2 = source;
	target2 = tmpbuf;
	source1 = tmpbuf;
	target1 = target;
	break;
      }

      if (is_pure2) {
	SphericalTransformIter stiter(integral_->spherical_transform(am2));
	transform1e_2(stiter,source2, target2, ncart1,ncart2);
      }
      if (is_pure1) {
	SphericalTransformIter stiter(integral_->spherical_transform(am1));
	transform1e_1(stiter,source1, target1, nbf2);
      }
      
      source += (ncart1*ncart2);
      target += (nbf1*nbf2);
    }
  }
}

void Int1eCints::transform_contrquartets_vec_(const int ntypes, double * source_ints_buf, double *target_ints_buf)
{
  double *source1, *target1;
  double *source2, *target2;
  double *source = source_ints_buf;
  double *target = target_ints_buf;
  double *tmpbuf = tformbuf_;

  for (int gc1=0; gc1ncontraction(); gc1++) {
    int am1 = int_shell1_->am(gc1);
    int is_pure1 = int_shell1_->is_pure(gc1) ? 1 : 0;
    int ncart1 = int_shell1_->ncartesian(gc1);
    int nbf1 = int_shell1_->nfunction(gc1);

    int target_bf2_offset = 0;
    for (int gc2=0; gc2ncontraction(); gc2++) {
      int am2 = int_shell2_->am(gc2);
      int is_pure2 = int_shell2_->is_pure(gc2) ? 1 : 0;
      int ncart2 = int_shell2_->ncartesian(gc2);
      int nbf2 = int_shell2_->nfunction(gc2);
      
      int transform_index = 2*is_pure1 + is_pure2;
      switch (transform_index) {
      case 0:
	break;

      case 1:
	source2 = source;
	target2 = target;
	break;
	
      case 2:
	source1 = source;
	target1 = target;
	break;

      case 3:
	source2 = source;
	target2 = tmpbuf;
	source1 = tmpbuf;
	target1 = target;
	break;
      }

      if (is_pure2) {
	SphericalTransformIter stiter(integral_->spherical_transform(am2));
	transform1e_vec_2(ntypes, stiter, source2, target2, ncart1,ncart2);
      }
      if (is_pure1) {
	SphericalTransformIter stiter(integral_->spherical_transform(am1));
	transform1e_1(stiter, source1, target1, nbf2*ntypes);
      }
      
      source += (ntypes*ncart1*ncart2);
      target += (ntypes*nbf1*nbf2);
    }
  }
}

void Int2eCints::transform_contrquartets_(double * source_ints_buf, double *target_ints_buf)
{
  double *source1, *target1;
  double *source2, *target2;
  double *source3, *target3;
  double *source4, *target4;
  double *source = source_ints_buf;
  double *target = target_ints_buf;
  double *tmpbuf = tformbuf_;

  for (int gc1=0; gc1ncontraction(); gc1++) {
    int am1 = int_shell1_->am(gc1);
    int is_pure1 = int_shell1_->is_pure(gc1) ? 1 : 0;
    int ncart1 = int_shell1_->ncartesian(gc1);
    int nbf1 = int_shell1_->nfunction(gc1);

    int target_bf2_offset = 0;
    for (int gc2=0; gc2ncontraction(); gc2++) {
      int am2 = int_shell2_->am(gc2);
      int is_pure2 = int_shell2_->is_pure(gc2) ? 1 : 0;
      int ncart2 = int_shell2_->ncartesian(gc2);
      int nbf2 = int_shell2_->nfunction(gc2);
      
      int target_bf3_offset = 0;
      for (int gc3=0; gc3ncontraction(); gc3++) {
	int am3 = int_shell3_->am(gc3);
	int is_pure3 = int_shell3_->is_pure(gc3) ? 1 : 0;
	int ncart3 = int_shell3_->ncartesian(gc3);
	int nbf3 = int_shell3_->nfunction(gc3);
	
	int target_bf4_offset = 0;
	for (int gc4=0; gc4ncontraction(); gc4++) {
	  int am4 = int_shell4_->am(gc4);
	  int is_pure4 = int_shell4_->is_pure(gc4) ? 1 : 0;
	  int ncart4 = int_shell4_->ncartesian(gc4);
	  int nbf4 = int_shell4_->nfunction(gc4);

	  int transform_index = 8*is_pure1 + 4*is_pure2 + 2*is_pure3 + is_pure4;
	  switch (transform_index) {
	    case 0:
	      break;

	    case 1:
	      source4 = source;
	      target4 = target;
	      break;

	    case 2:
	      source3 = source;
	      target3 = target;
	      break;

	    case 3:
	      source4 = source;
	      target4 = tmpbuf;
	      source3 = tmpbuf;
	      target3 = target;
	      break;
	      
	    case 4:
	      source2 = source;
	      target2 = target;
	      break;

	    case 5:
	      source4 = source;
	      target4 = tmpbuf;
	      source2 = tmpbuf;
	      target2 = target;
	      break;

	    case 6:
	      source3 = source;
	      target3 = tmpbuf;
	      source2 = tmpbuf;
	      target2 = target;
	      break;
	    
	    case 7:
	      source4 = source;
	      target4 = tmpbuf;
	      source3 = tmpbuf;
	      target3 = source;
	      source2 = source;
	      target2 = target;
	      break;

	    case 8:
	      source1 = source;
	      target1 = target;
	      break;
	      
	    case 9:
	      source4 = source;
	      target4 = tmpbuf;
	      source1 = tmpbuf;
	      target1 = target;
	      break;

	    case 10:
	      source3 = source;
	      target3 = tmpbuf;
	      source1 = tmpbuf;
	      target1 = target;
	      break;

	    case 11:
	      source4 = source;
	      target4 = tmpbuf;
	      source3 = tmpbuf;
	      target3 = source;
	      source1 = source;
	      target1 = target;
	      break;
	      
	    case 12:
	      source2 = source;
	      target2 = tmpbuf;
	      source1 = tmpbuf;
	      target1 = target;
	      break;

	    case 13:
	      source4 = source;
	      target4 = tmpbuf;
	      source2 = tmpbuf;
	      target2 = source;
	      source1 = source;
	      target1 = target;
	      break;

	    case 14:
	      source3 = source;
	      target3 = tmpbuf;
	      source2 = tmpbuf;
	      target2 = source;
	      source1 = source;
	      target1 = target;
	      break;
	    
	    case 15:
	      source4 = source;
	      target4 = tmpbuf;
	      source3 = tmpbuf;
	      target3 = source;
	      source2 = source;
	      target2 = tmpbuf;
	      source1 = tmpbuf;
	      target1 = target;
	      break;
	  }

	  if (is_pure4) {
	    SphericalTransformIter stiter(integral_->spherical_transform(am4));
	    transform2e_4(stiter, source4, target4, ncart1*ncart2*ncart3,ncart4);
	  }
	  if (is_pure3) {
	    SphericalTransformIter stiter(integral_->spherical_transform(am3));
	    transform2e_3(stiter,source3, target3, ncart1*ncart2,ncart3,nbf4);
	  }
	  if (is_pure2) {
	    SphericalTransformIter stiter(integral_->spherical_transform(am2));
	    transform2e_2(stiter,source2, target2, ncart1,ncart2,nbf3*nbf4);
	  }
	  if (is_pure1) {
	    SphericalTransformIter stiter(integral_->spherical_transform(am1));
	    transform2e_1(stiter,source1, target1, nbf2*nbf3*nbf4);
	  }
	  
	  source += (ncart1*ncart2*ncart3*ncart4);
	  target += (nbf1*nbf2*nbf3*nbf4);
	}
      }
    }
  }
}


static void transform1e_1(SphericalTransformIter& sti, double *s, double *t, int nl)
{
  memset(t,0,sti.n()*nl*sizeof(double));

  for (sti.begin(); sti.ready(); sti.next()) {
    double *sptr = s + sti.cartindex()*nl;
    double *tptr = t + sti.pureindex()*nl;
    double coef = sti.coef();
    for(int l=0; l
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#if defined(__GNUC__)
#pragma interface
#endif

#ifndef _chemistry_qc_cints_tform_h
#define _chemistry_qc_cints_tform_h

#include 
#include 
#include 

namespace sc {

class Integral;

class SphericalTransformComponentCints : public SphericalTransformComponent {
  public:
    void init(int a, int b, int c, double coef, int pureindex) {
      a_ = a;
      b_ = b;
      c_ = c;
      // Modify the coefficient here to conform the normalization 
      // convention of cints
      coef_ = coef;

      pureindex_ = pureindex;
      cartindex_ = INT_CARTINDEX(a+b+c,a,b);
    }
};

class SphericalTransformCints : public SphericalTransform {
  public:
    SphericalTransformCints(int l, int subl=-1):SphericalTransform(l,subl) {
      init();
    }

    SphericalTransformComponent * new_components() {
      return new SphericalTransformComponentCints[n_+1];
    }
};

class ISphericalTransformCints : public ISphericalTransform {
  public:
    ISphericalTransformCints(int l, int subl=-1):ISphericalTransform(l,subl) {
      init();
    }

    SphericalTransformComponent * new_components() {
      return new SphericalTransformComponentCints[n_+1];
    }
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/dft/����������������������������������������������������������������0000755�0013352�0000144�00000000000�10410320740�016545� 5����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/dft/Makefile��������������������������������������������������������0000644�0013352�0000144�00000003524�10245263000�020212� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#
# Makefile
#
# Copyright (C) 1997 Limit Point Systems, Inc.
#
# Author: Curtis Janssen 
# Maintainer: LPS
#
# This file is part of the SC Toolkit.
#
# The SC Toolkit is free software; you can redistribute it and/or modify
# it under the terms of the GNU Library General Public License as published by
# the Free Software Foundation; either version 2, or (at your option)
# any later version.
#
# The SC Toolkit is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
# GNU Library General Public License for more details.
#
# You should have received a copy of the GNU Library General Public License
# along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
# the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
#
# The U.S. Government is granted a limited license as per AL 91-7.
#
TOPDIR=../../../../..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif

include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile

TARGET_TO_MAKE = libSCdft
BIN_OR_LIB = LIB

TESTPROGS = dfttest lebedev

SRCS = functional.cc integrator.cc \
       clks.cc uks.cc hsosks.cc lebedev.c \
       tmplinst.cc

LIBOBJ= $(SRCS:%.cc=%.$(OBJSUF))
LIBOBJ:= $(LIBOBJ:%.c=%.$(OBJSUF))

default:: $(DEPENDINCLUDE)

include $(SRCDIR)/$(TOPDIR)/lib/GlobalRules

LIBS = $(shell $(LISTLIBS) $(INCLUDE) $(SRCDIR)/LIBS.h)

dfttest:: dfttest.$(OBJSUF) $(LIBS)
	$(LTLINK) $(CXX) $(LDFLAGS) -o dfttest $^ $(SYSLIBS) $(LTLINKBINOPTS)

dfttest.$(OBJSUF): dfttest.cc
	$(LTCOMP) $(CXX) $(CXXFLAGS) $(CPPFLAGS) -DSRCDIR=\"$(SRCDIR)\" -c $<

lebedev: lebedev.c
	$(LTLINK) $(CC) $(CFLAGS) $(CPPFLAGS) -DDEFINE_MAIN -o $@ $< $(LTLINKBINOPTS) -lm

$(LIBOBJ:.$(OBJSUF)=.d): $(DEPENDINCLUDE)
ifneq ($(DODEPEND),no)
include $(LIBOBJ:.$(OBJSUF)=.d) dfttest.d
endif

����������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/dft/LIBS.h����������������������������������������������������������0000644�0013352�0000144�00000000232�07416757022�017467� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������libSCdft.LIBSUF
#include 
#include 
#include 
#include 

����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/dft/clkstmpl.h������������������������������������������������������0000644�0013352�0000144�00000003610�07452522322�020563� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������
namespace sc {

class LocalCLKSContribution {
  private:
    double * const gmat;
    double * const pmat;
    double a0;

  public:
    LocalCLKSContribution(double *g, double *p, double a) :
      gmat(g), pmat(p), a0(a) {}
    ~LocalCLKSContribution() {}

    void set_bound(double, double) {}

    inline void cont1(int ij, int kl, double val) {
      gmat[ij] += val*pmat[kl];
      gmat[kl] += val*pmat[ij];
    }
    
    inline void cont2(int ij, int kl, double val) {
      val *= -0.25*a0;
      gmat[ij] += val*pmat[kl];
      gmat[kl] += val*pmat[ij];
    }
    
    inline void cont3(int ij, int kl, double val) {
      val *= -0.5*a0;
      gmat[ij] += val*pmat[kl];
      gmat[kl] += val*pmat[ij];
    }
    
    inline void cont4(int ij, int kl, double val) {
      val *= 1.0 - 0.25*a0;
      gmat[ij] += val*pmat[kl];
      gmat[kl] += val*pmat[ij];
    }
    
    inline void cont5(int ij, int kl, double val) {
      val *= 1.0 - 0.5*a0;
      gmat[ij] += val*pmat[kl];
      gmat[kl] += val*pmat[ij];
    }
};

class LocalCLKSEnergyContribution {
  private:
    double * const pmat;
    double a0;

  public:
    double ec;
    double ex;
    
    LocalCLKSEnergyContribution(double *p, double a) : pmat(p), a0(a) {
      ec=ex=0;
    }
    ~LocalCLKSEnergyContribution() {}

    void set_bound(double, double) {}

    inline void cont1(int ij, int kl, double val) {
      ec += val*pmat[ij]*pmat[kl];
    }
    
    inline void cont2(int ij, int kl, double val) {
      ex -= a0*0.25*val*pmat[ij]*pmat[kl];
    }
    
    inline void cont3(int ij, int kl, double val) {
      ex -= a0*0.5*val*pmat[ij]*pmat[kl];
    }
    
    inline void cont4(int ij, int kl, double val) {
      ec += val*pmat[ij]*pmat[kl];
      ex -= a0*0.25*val*pmat[ij]*pmat[kl];
    }
    
    inline void cont5(int ij, int kl, double val) {
      ec += val*pmat[ij]*pmat[kl];
      ex -= a0*0.5*val*pmat[ij]*pmat[kl];
    }
};

}
������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/dft/clks.cc���������������������������������������������������������0000644�0013352�0000144�00000025633�07461573063�020045� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// clks.cc --- implementation of the closed shell Kohn-Sham SCF class
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 
#include 
#include 

#include 

#include 

#include 
#include 
#include 

#include 

using namespace std;
using namespace sc;

///////////////////////////////////////////////////////////////////////////
// CLKS

static ClassDesc CLKS_cd(
  typeid(CLKS),"CLKS",1,"public CLSCF",
  0, create, create);

CLKS::CLKS(StateIn& s) :
  SavableState(s),
  CLSCF(s)
{
  exc_=0;
  integrator_ << SavableState::restore_state(s);
  functional_ << SavableState::restore_state(s);
  vxc_ = basis_matrixkit()->symmmatrix(so_dimension());
  vxc_.restore(s);
}

CLKS::CLKS(const Ref& keyval) :
  CLSCF(keyval)
{
  exc_=0;
  integrator_ << keyval->describedclassvalue("integrator");
  if (integrator_.null()) integrator_ = new RadialAngularIntegrator();

  functional_ << keyval->describedclassvalue("functional");
  if (functional_.null()) {
    ExEnv::outn() << "ERROR: " << class_name() << ": no \"functional\" given" << endl;
    abort();
  }
}

CLKS::~CLKS()
{
}

void
CLKS::save_data_state(StateOut& s)
{
  CLSCF::save_data_state(s);
  SavableState::save_state(integrator_.pointer(),s);
  SavableState::save_state(functional_.pointer(),s);
  vxc_.save(s);
}

int
CLKS::value_implemented() const
{
  return 1;
}

int
CLKS::gradient_implemented() const
{
  return 1;
}

void
CLKS::print(ostream&o) const
{
  o << indent << "Closed Shell Kohn-Sham (CLKS) Parameters:" << endl;
  o << incindent;
  CLSCF::print(o);
  o << indent << "Functional:" << endl;
  o << incindent;
  functional_->print(o);
  o << decindent;
  o << indent << "Integrator:" << endl;
  o << incindent;
  integrator_->print(o);
  o << decindent;
  o << decindent;
}

RefSymmSCMatrix
CLKS::density()
{
  RefSymmSCMatrix dens(so_dimension(), basis_matrixkit());
  so_density(dens, 2.0);
  dens.scale(2.0);
  return dens;
}

double
CLKS::scf_energy()
{
  double ehf = CLSCF::scf_energy();
  return ehf+exc_;
}

RefSymmSCMatrix
CLKS::effective_fock()
{
  RefSymmSCMatrix fa = fock(0) + vxc_;

  RefSymmSCMatrix mofock(oso_dimension(), basis_matrixkit());
  mofock.assign(0.0);

  // use eigenvectors if scf_vector_ is null
  if (oso_scf_vector_.null())
    mofock.accumulate_transform(eigenvectors(), fa,
                                SCMatrix::TransposeTransform);
  else
    mofock.accumulate_transform(so_to_orthog_so().t() * oso_scf_vector_, fa,
                                SCMatrix::TransposeTransform);

  return mofock;
}

Ref
CLKS::extrap_data()
{
  Ref data =
    new SymmSCMatrix2SCExtrapData(cl_fock_.result_noupdate(), vxc_);
  return data;
}

//////////////////////////////////////////////////////////////////////////////

void
CLKS::ao_fock(double accuracy)
{
  Ref pl = integral()->petite_list(basis());
  
  // calculate G.  First transform cl_dens_diff_ to the AO basis, then
  // scale the off-diagonal elements by 2.0
  tim_enter("setup");
  RefSymmSCMatrix dd = cl_dens_diff_;
  cl_dens_diff_ = pl->to_AO_basis(dd);
  cl_dens_diff_->scale(2.0);
  cl_dens_diff_->scale_diagonal(0.5);
  tim_exit("setup");

  // now try to figure out the matrix specialization we're dealing with
  // if we're using Local matrices, then there's just one subblock, or
  // see if we can convert G and P to local matrices

  if (local_ || local_dens_) {
    // grab the data pointers from the G and P matrices
    double *gmat, *pmat;
    tim_enter("local data");
    RefSymmSCMatrix gtmp = get_local_data(cl_gmat_, gmat, SCF::Accum);
    RefSymmSCMatrix ptmp = get_local_data(cl_dens_diff_, pmat, SCF::Read);
    tim_exit("local data");

    tim_enter("init pmax");
    signed char * pmax = init_pmax(pmat);
    tim_exit("init pmax");
  
//      LocalCLKSContribution lclc(gmat, pmat, functional_->a0());
//      LocalGBuild
//        gb(lclc, tbi_, pl, basis(), scf_grp_, pmax, desired_value_accuracy()/100.0);
//      gb.run();
    int i;
    int nthread = threadgrp_->nthread();
    LocalGBuild **gblds =
      new LocalGBuild*[nthread];
    LocalCLKSContribution **conts = new LocalCLKSContribution*[nthread];
    
    double **gmats = new double*[nthread];
    gmats[0] = gmat;
    
    Ref bs = basis();
    int ntri = i_offset(bs->nbasis());

    double gmat_accuracy = accuracy;
    if (min_orthog_res() < 1.0) { gmat_accuracy *= min_orthog_res(); }

    for (i=0; i < nthread; i++) {
      if (i) {
        gmats[i] = new double[ntri];
        memset(gmats[i], 0, sizeof(double)*ntri);
      }
      conts[i] = new LocalCLKSContribution(gmats[i], pmat, functional_->a0());
      gblds[i] = new LocalGBuild(*conts[i], tbis_[i],
        pl, bs, scf_grp_, pmax, gmat_accuracy, nthread, i
        );

      threadgrp_->add_thread(i, gblds[i]);
    }

    tim_enter("start thread");
    if (threadgrp_->start_threads() < 0) {
      ExEnv::err0() << indent
           << "CLKS: error starting threads" << endl;
      abort();
    }
    tim_exit("start thread");

    tim_enter("stop thread");
    if (threadgrp_->wait_threads() < 0) {
      ExEnv::err0() << indent
           << "CLKS: error waiting for threads" << endl;
      abort();
    }
    tim_exit("stop thread");

    double tnint=0;
    for (i=0; i < nthread; i++) {
      tnint += gblds[i]->tnint;
      
      if (i) {
        for (int j=0; j < ntri; j++)
          gmat[j] += gmats[i][j];
        delete[] gmats[i];
      }
      delete gblds[i];
      delete conts[i];
    }

    delete[] gmats;
    delete[] gblds;
    delete[] conts;

    delete[] pmax;

    scf_grp_->sum(&tnint, 1, 0, 0);
    ExEnv::out0() << indent << scprintf("%20.0f integrals\n", tnint);
    
    // if we're running on multiple processors, then sum the G matrix
    tim_enter("sum");
    if (scf_grp_->n() > 1)
      scf_grp_->sum(gmat, i_offset(basis()->nbasis()));
    tim_exit("sum");

    // if we're running on multiple processors, or we don't have local
    // matrices, then accumulate gtmp back into G
    tim_enter("accum");
    if (!local_ || scf_grp_->n() > 1)
      cl_gmat_->convert_accumulate(gtmp);
    tim_exit("accum");
  }

  // for now quit
  else {
    ExEnv::out0() << indent << "Cannot yet use anything but Local matrices\n";
    abort();
  }
  
  cl_dens_diff_ = pl->to_AO_basis(cl_dens_);
  cl_dens_diff_.scale(0.5);
  integrator_->set_compute_potential_integrals(1);
  integrator_->set_accuracy(accuracy);
  integrator_->integrate(functional_, cl_dens_diff_, cl_dens_diff_);
  exc_ = integrator_->value();
  RefSymmSCMatrix vxa = cl_gmat_.clone();
  vxa->assign((double*)integrator_->alpha_vmat());
  vxa = pl->to_SO_basis(vxa);
  vxc_ = vxa;

  tim_enter("symm");
  // get rid of AO delta P
  cl_dens_diff_ = dd;
  dd = cl_dens_diff_.clone();

  // now symmetrize the skeleton G matrix, placing the result in dd
  RefSymmSCMatrix skel_gmat = cl_gmat_.copy();
  skel_gmat.scale(1.0/(double)pl->order());
  pl->symmetrize(skel_gmat,dd);
  tim_exit("symm");
  
  
  // F = H+G
  cl_fock_.result_noupdate().assign(hcore_);
  cl_fock_.result_noupdate().accumulate(dd);
  accumddh_->accum(cl_fock_.result_noupdate());
  cl_fock_.computed()=1;
}

/////////////////////////////////////////////////////////////////////////////

void
CLKS::two_body_energy(double &ec, double &ex)
{
  tim_enter("clks e2");
  ec = 0.0;
  ex = 0.0;

  if (local_ || local_dens_) {
    // grab the data pointers from the G and P matrices
    double *pmat;
    tim_enter("local data");
    RefSymmSCMatrix dens = ao_density();
    dens->scale(2.0);
    dens->scale_diagonal(0.5);
    RefSymmSCMatrix ptmp = get_local_data(dens, pmat, SCF::Read);
    tim_exit("local data");

    // initialize the two electron integral classes
    Ref tbi = integral()->electron_repulsion();
    tbi->set_integral_storage(0);

    tim_enter("init pmax");
    signed char * pmax = init_pmax(pmat);
    tim_exit("init pmax");
  
    LocalCLKSEnergyContribution lclc(pmat, functional_->a0());
    Ref pl = integral()->petite_list();
    LocalGBuild
      gb(lclc, tbi, pl, basis(), scf_grp_, pmax,
         desired_value_accuracy()/100.0);
    gb.run();

    delete[] pmax;

    ec = lclc.ec;
    ex = lclc.ex;
  }
  else {
    ExEnv::out0() << indent << "Cannot yet use anything but Local matrices\n";
    abort();
  }
  tim_exit("clks e2");
}

/////////////////////////////////////////////////////////////////////////////

void
CLKS::two_body_deriv(double * tbgrad)
{
  tim_enter("grad");

  int natom3 = 3*molecule()->natom();

  tim_enter("two-body");
  double *hfgrad = new double[natom3];
  memset(hfgrad,0,sizeof(double)*natom3);
  two_body_deriv_hf(hfgrad,functional_->a0());
  //print_natom_3(hfgrad, "Two-body contribution to DFT gradient");
  tim_exit("two-body");

  double *dftgrad = new double[natom3];
  memset(dftgrad,0,sizeof(double)*natom3);
  Ref pl = integral()->petite_list(basis());
  RefSymmSCMatrix aodens = gradient_density();
  aodens.scale(0.5);
  integrator_->set_compute_potential_integrals(0);
  integrator_->init(this);
  integrator_->set_accuracy(desired_gradient_accuracy());
  integrator_->integrate(functional_, aodens, aodens, dftgrad);
  integrator_->done();
  //print_natom_3(dftgrad, "E-X contribution to DFT gradient");

  scf_grp_->sum(dftgrad, natom3);

  for (int i=0; iinit(this);
  CLSCF::init_vector();
}

void
CLKS::done_vector()
{
  integrator_->done();
  CLSCF::done_vector();
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
�����������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/dft/clks.h����������������������������������������������������������0000644�0013352�0000144�00000005164�10161342721�017666� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// clks.h --- definition of the closed shell Kohn-Sham SCF class
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_dft_clks_h
#define _chemistry_qc_dft_clks_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 
#include 

namespace sc {

// //////////////////////////////////////////////////////////////////////////

/**
   This provides a Kohn-Sham implementation for closed-shell systems.
 */
class CLKS: public CLSCF {
  protected:
    Ref integrator_;
    Ref functional_;
    RefSymmSCMatrix vxc_;
    
  public:
    CLKS(StateIn&);
    /**
       This KeyVal constructor reads the following keywords:
        


       
integrator
Specifies the DenIntegrator that will be
       used to integrate the density functional.  The default is
       RadialAngularIntegrator.

       
functional
Specifies the DenFunctional that will be
       used to compute the exchange/correlation contribution.  This is no
       default.

       

    */
    CLKS(const Ref&);
    ~CLKS();

    void save_data_state(StateOut&);

    void print(std::ostream&o=ExEnv::out0()) const;

    void two_body_energy(double &ec, double &ex);

    int value_implemented() const;
    int gradient_implemented() const;

    RefSymmSCMatrix density();
  protected:
    void ao_fock(double accuracy);
    double exc_;
    double scf_energy();
    Ref extrap_data();
    RefSymmSCMatrix effective_fock();

    void init_vector();
    void done_vector();
    
    void two_body_deriv(double*);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/dft/dfttest.cc0000644001335200001440000004506510166641745020566 0ustar  cljanssusers//
// dfttest.cc
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//
#ifndef _GNU_SOURCE
#  define _GNU_SOURCE
#endif

#include 

#include 

#include 
#include 
#include 
#include 

#include 
#include 

#ifdef HAVE_MPI
#include 
#include 
#endif

#ifdef HAVE_FENV_H
#  include 
#endif

using namespace std;
using namespace sc;

inline static double
norm(double v[3])
{
  double x,y,z;
  return sqrt((x=v[0])*x + (y=v[1])*y + (z=v[2])*z);
}

inline static double
dot(double v[3], double w[3])
{
  return v[0]*w[0] + v[1]*w[1] + v[2]*w[2];
}

double *
density_matrix(const Ref &wfn)
{
  int nbasis = wfn->basis()->nbasis();
  RefSymmSCMatrix adens = wfn->alpha_ao_density();
  double * alpha_dmat = new double[(nbasis*(nbasis+1))/2];
  adens->convert(alpha_dmat);
  return alpha_dmat;
}

void
get_density(PointInputData::SpinData &d, const SCVector3 &r,
            const Ref &wfn, double *pdmat = 0)
{
  double *dmat;
  if (pdmat) dmat = pdmat;
  else dmat = density_matrix(wfn);

  double * bsg_values_ = new double[3*wfn->basis()->nbasis()];
  double * bs_values_ = new double[wfn->basis()->nbasis()];
  GaussianBasisSet::ValueData vdat(wfn->basis(), wfn->integral());
  wfn->basis()->grad_values(r,&vdat,bsg_values_,bs_values_);

  int i, j;

  double tmp = 0.0;
  double densij;
  double bvi, bvix, bviy, bviz;
  double bvixx, bviyx, bviyy, bvizx, bvizy, bvizz;

  const int X = PointInputData::X;
  const int Y = PointInputData::Y;
  const int Z = PointInputData::Z;
  const int XX = PointInputData::XX;
  const int YX = PointInputData::YX;
  const int YY = PointInputData::YY;
  const int ZX = PointInputData::ZX;
  const int ZY = PointInputData::ZY;
  const int ZZ = PointInputData::ZZ;

  double grad[3], hess[6];
  for (i=0; i<3; i++) grad[i] = 0.0;
  for (i=0; i<6; i++) hess[i] = 0.0;

  int nbasis_ = wfn->basis()->nbasis();
  int ij=0;
  for (i=0; i < nbasis_; i++) {
    bvi = bs_values_[i];
    bvix = bsg_values_[i*3+X];
    bviy = bsg_values_[i*3+Y];
    bviz = bsg_values_[i*3+Z];
    for (j=0; j < i; j++,ij++) {
      densij = dmat[ij];
      double bvj = bs_values_[j];
      double bvjx = bsg_values_[j*3+X];
      double bvjy = bsg_values_[j*3+Y];
      double bvjz = bsg_values_[j*3+Z];

      tmp += 2.0*densij*bvi*bvj;

      grad[X] += densij*(bvi*bvjx + bvj*bvix);
      grad[Y] += densij*(bvi*bvjy + bvj*bviy);
      grad[Z] += densij*(bvi*bvjz + bvj*bviz);
      }

    densij = dmat[ij]*bvi;
    tmp += densij*bvi;
    grad[X] += densij*bvix;
    grad[Y] += densij*bviy;
    grad[Z] += densij*bviz;
    ij++;
    }


  d.rho = tmp;
  for (i=0; i<3; i++) d.del_rho[i] = 2.0 * grad[i];
  for (i=0; i<6; i++) d.hes_rho[i] = 2.0 * hess[i];

  d.lap_rho = d.hes_rho[XX] + d.hes_rho[YY] + d.hes_rho[ZZ];

  d.gamma = dot(d.del_rho,d.del_rho);

  delete[] bsg_values_;
  delete[] bs_values_;
  if (!pdmat) delete[] dmat;
}

double
fd_test_do_point(const SCVector3 &point,
                 const Ref &func, const Ref &wfn,
                 double *frozen_dmat = 0)
{
  PointInputData id(point);
  get_density(id.a, point, wfn, frozen_dmat);
  id.compute_derived(0,func->need_density_gradient(),false);
  PointOutputData od;
  if ( (id.a.rho + id.b.rho) > 1e2*DBL_EPSILON) func->point(id, od);
  else return 0.0;
  return od.energy;
}

void
fd_test_point(int acenter, const SCVector3 &tpoint,
              const Ref &functional, const Ref &wfn)
{
  SCVector3 point(tpoint);
  Ref mol = wfn->molecule();

  double *fd_grad_f = new double[mol->natom()*3];
  memset(fd_grad_f,0, 3*mol->natom() * sizeof(double));

  double *dmat = density_matrix(wfn);

  // frozen_dmat = dmat makes the overlap derivative contribution 0
  double *frozen_dmat = dmat;

  double delta = 0.0001;
  for (int i=0; inatom(); i++) {
    for (int j=0; j<3; j++) {
      if (acenter == i) point[j] += delta;
      mol->r(i,j) += delta;
      wfn->obsolete();
      double f_plus = fd_test_do_point(point, functional, wfn, frozen_dmat);
      if (acenter == i) point[j] -= 2*delta;
      mol->r(i,j) -= 2*delta;
      wfn->obsolete();
      double f_minus = fd_test_do_point(point, functional, wfn, frozen_dmat);
      if (acenter == i) point[j] += delta;
      mol->r(i,j) += delta;
      wfn->obsolete();
      fd_grad_f[i*3+j] = (f_plus-f_minus)/(2.0*delta);
      }
    }

  double * bsh_values_ = new double[6*wfn->basis()->nbasis()];
  double * bsg_values_ = new double[3*wfn->basis()->nbasis()];
  double * bs_values_ = new double[wfn->basis()->nbasis()];
  GaussianBasisSet::ValueData vdat(wfn->basis(), wfn->integral());
  wfn->basis()->hessian_values(point,&vdat,bsh_values_,bsg_values_,bs_values_);

  PointInputData id(point);
  get_density(id.a, point, wfn);
  id.compute_derived(0,functional->need_density_gradient(),false);

  PointOutputData od;
  functional->set_compute_potential(1);
  if ( (id.a.rho + id.b.rho) > 1e2*DBL_EPSILON) functional->point(id, od);
  else od.zero();

  double *an_grad_f = new double[mol->natom()*3];
  memset(an_grad_f,0, 3*mol->natom() * sizeof(double));

  int ncontrib = wfn->basis()->nshell();
  int ncontrib_bf = wfn->basis()->nbasis();
  int *contrib = new int[ncontrib];
  int *contrib_bf = new int[ncontrib_bf];
  for (int i=0; igradient(id, od, an_grad_f, acenter, wfn->basis(),
                       dmat, dmat,
                       ncontrib, contrib,
                       ncontrib_bf, contrib_bf,
                       bs_values_, bsg_values_, bsh_values_);
  delete[] contrib;
  delete[] contrib_bf;

  cout << " acenter = " << acenter << " point = " << point << endl;
  cout << "FD df/dx:" << endl;
  for (int i=0; inatom(); i++) {
    cout << scprintf(" % 16.12f % 16.12f % 16.12f",
                     fd_grad_f[3*i+0],
                     fd_grad_f[3*i+1],
                     fd_grad_f[3*i+2])
                     << endl;
    }

  cout << "AN df/dx:" << endl;
  for (int i=0; inatom(); i++) {
    cout << scprintf(" % 16.12f % 16.12f % 16.12f",
                     an_grad_f[3*i+0],
                     an_grad_f[3*i+1],
                     an_grad_f[3*i+2])
                     << endl;
    }

  delete[] bsh_values_;
  delete[] bsg_values_;
  delete[] bs_values_;
  delete[] dmat;
  delete[] fd_grad_f;
  delete[] an_grad_f;
}

void
fd_test(const Ref &functional, const Ref &wfn)
{
  cout << "fd_test with functional:" << endl;
  cout << functional;
  for (int i=0; imolecule()->natom(); i++) {
    for (double x = -1.0; x <= 1.0; x++) {
      for (double y = -1.0; y <= 1.0; y++) {
        for (double z = -1.0; z <= 1.0; z++) {
          fd_test_point(i, SCVector3(x,y,z), functional, wfn);
          }
        }
      }
    }
}

void
fd_e_test(const Ref &wfn)
{
  Ref mol = wfn->molecule();

  cout << "Testing dE/dx with:" << endl;
  cout << incindent;
  wfn->print();
  cout << decindent;

  double *fd_grad_e = new double[mol->natom()*3];
  memset(fd_grad_e,0, 3*mol->natom() * sizeof(double));

  double delta = 0.0001;
  for (int i=0; inatom(); i++) {
    for (int j=0; j<3; j++) {
      mol->r(i,j) += delta;
      wfn->obsolete();
      double e_plus = wfn->energy();
      mol->r(i,j) -= 2*delta;
      wfn->obsolete();
      double e_minus = wfn->energy();
      mol->r(i,j) += delta;
      wfn->obsolete();
      fd_grad_e[i*3+j] = (e_plus-e_minus)/(2.0*delta);
      }
    }

  double *an_grad_e = new double[mol->natom()*3];
  memset(an_grad_e,0, 3*mol->natom() * sizeof(double));

  RefSCVector grad = wfn->get_cartesian_gradient();
  grad->convert(an_grad_e);

  cout << "FD dE/dx:" << endl;
  for (int i=0; inatom(); i++) {
    cout << scprintf(" % 16.12f % 16.12f % 16.12f",
                     fd_grad_e[3*i+0],
                     fd_grad_e[3*i+1],
                     fd_grad_e[3*i+2])
                     << endl;
    }

  cout << "AN dE/dx:" << endl;
  for (int i=0; inatom(); i++) {
    cout << scprintf(" % 16.12f % 16.12f % 16.12f",
                     an_grad_e[3*i+0],
                     an_grad_e[3*i+1],
                     an_grad_e[3*i+2])
                     << endl;
    }

  delete[] fd_grad_e;
  delete[] an_grad_e;
}

#define USE_ORIGINAL_CODE 0
#define USE_MPQC_CODE 1
#if USE_ORIGINAL_CODE
extern "C" easypbe_(double *up,double *agrup,double *delgrup,double *uplap,
                    double *dn,double *agrdn,double *delgrdn,double *dnlap,
                    double *agr,double *delgr,int *lcor,int *lpot,
                    double *exlsd,double *vxuplsd,double *vxdnlsd,
                    double *eclsd,double *vcuplsd,double *vcdnlsd,
                    double *expw91,double *vxuppw91,double *vxdnpw91,
                    double *ecpw91,double *vcuppw91,double *vcdnpw91,
                    double *expbe,double *vxuppbe,double *vxdnpbe,
                    double *ecpbe,double *vcuppbe,double *vcdnpbe);
#endif

void
do_valtest(const Ref &valtest)
{
  valtest->set_spin_polarized(1);

  SCVector3 point = 0.0;
  PointInputData id(point);
  // zero out data that is never used
  int ii=0;
  for (ii=0; ii<3; ii++) id.a.del_rho[ii] = 0.0;
  for (ii=0; ii<3; ii++) id.b.del_rho[ii] = 0.0;
  id.a.lap_rho = 0.0;
  id.b.lap_rho = 0.0;
  for (ii=0; ii<6; ii++) id.a.hes_rho[ii] = 0.0;
  for (ii=0; ii<6; ii++) id.b.hes_rho[ii] = 0.0;

  // taken from PBE.f (PBE alpha2.1)
  const double thrd = 1.0/3.0;
  const double thrd2 = 2.0/3.0;
  const double pi = M_PI;
  double conf=pow((3.0*pi*pi),thrd);
  double conrs=pow((3.0/(4.0*pi)),thrd);
  cout << "     Fup Fdn Zup Zdn             Exc" << endl;
  // BEGIN THE LOOP THAT SELECTS A TRIAL DENSITY
  // spin-densities are of the form
  //          rho(r)=f*(Z**3/pi)*dexp(-2*Z*r)
  // delzdn=small change in zdn to test potentials
  // jdens=counter for which density
  for (int jdens = 1; jdens <= 10; jdens++) {
    double fup=1.0;
    double fdn=0.2*(jdens-1);
    double zup=1.0;
    double zdn=0.5;
    if (jdens > 6) {
      fdn=1.0;
      zup=0.5+0.5*(jdens-7);
      zdn=zup;
      }
    double delzdn=1e-5;
    double sumexc, mpqc_sumexc;
    double sumexco;
    // BEGIN THE LOOP THAT INCREMENTS THE DENSITY DIFFERENTIALLY
    // kdif=1=>density as above
    // kdif=2=>Zdn changed by DELZDN
    for (int kdif=1; kdif<=2; kdif++) {
      if (kdif == 2) zdn=zdn+delzdn;
      // BEGIN THE RADIAL LOOP
      // sumexc=integrated exchange-correlation energy 
      // chng1=integrated xc energy change, based on vxc
      // nr=number of points in radial loop
      // rf=final value of r in integrals
      // dr=change in r
      // wt=weight of r in trapezoidal rule
      // dup=up density
      // agrup=|grad up|
      // delgrup=(grad up).(grad |grad up|) 
      // uplap=grad^2 up=Laplacian of up
      // dn,agrdn,delgrdn,dnlap=corresponding down quantities
      // d=up+dn
      // agrad=|grad rho|
      // delgrad=(grad rho).(grad |grad rho|) 
      sumexc=0.0;
      mpqc_sumexc = 0.0;
      sumexco=0.0;
      double chng1=0.0;
      int nr=10000;
      double rf=20.0;
      double dr=rf/nr;
      for (int i=1; i<=nr; i++) {
        double r=i*dr;
        double wt=4.*pi*r*r*dr;
        double dup=fup*(zup*zup*zup/pi)*exp(-2.0*zup*r);
        double ddn=fdn*(zdn*zdn*zdn/pi)*exp(-2.0*zdn*r);
        if (dup+ddn < DBL_EPSILON) continue;
        double zdnnu=zdn+delzdn;
        double delddn=fdn*(zdnnu*zdnnu*zdnnu/pi)*exp(-2.0*zdnnu*r)-ddn;
        double agrup=2.0*zup*dup;
        double delgrup=8.0*(zup*zup*zup)*dup*dup;
        double uplap=4.0*zup*dup*(zup-1.0/r);
        double agrdn=2.0*zdn*ddn;
        double delgrdn=8.0*(zdn*zdn*zdn)*ddn*ddn;
        double dnlap=4.0*zdn*ddn*(zdn-1.0/r);
        double d=dup+ddn;
        double agrad=2.0*(zup*dup+zdn*ddn);
        double delgrad=4.0*agrad*(zup*zup*dup+zdn*zdn*ddn);
#if USE_ORIGINAL_CODE
        double exlsd;
        double vxuplsd;
        double vxdnlsd;
        double exclsd;
        double vxcuplsd;
        double vxcdnlsd;
        double expw91,vxuppw91,vxdnpw91,ecpw91;
        double expbe,vxuppbe,vxdnpbe,ecpbe;
        double eclsd, vcuplsd, vcdnlsd, vcuppw91, vcdnpw91, vcuppbe, vcdnpbe;
        int ione=1;
        easypbe_(&dup,&agrup,&delgrup,&uplap,&ddn,&agrdn,&delgrdn,
                 &dnlap,&agrad,&delgrad,&ione,&ione,
                 &exlsd,&vxuplsd,&vxdnlsd,&eclsd,&vcuplsd,&vcdnlsd,
                 &expw91,&vxuppw91,&vxdnpw91,&ecpw91,&vcuppw91,&vcdnpw91,
                 &expbe,&vxuppbe,&vxdnpbe,&ecpbe,&vcuppbe,&vcdnpbe);
        //sumexc=sumexc+d*(expbe+ecpbe)*wt;
        sumexc=sumexc+d*(expbe+ecpbe)*wt;
        // CHNG1=CHNG1+(vxdnpbe+vcdnpbe)*DELDDN*WT/DELZDN
#endif
#if USE_MPQC_CODE
        PointOutputData od;
        id.a.rho = dup;
        id.a.gamma = agrup*agrup;
        id.b.rho = ddn;
        id.b.gamma = agrdn*agrdn;
        id.gamma_ab = 0.5*(agrad*agrad-id.a.gamma-id.b.gamma);
        if (id.gamma_ab > sqrt(id.a.gamma*id.b.gamma))
          id.gamma_ab = sqrt(id.a.gamma*id.b.gamma);
        if (id.gamma_ab < -sqrt(id.a.gamma*id.b.gamma))
          id.gamma_ab = -sqrt(id.a.gamma*id.b.gamma);
        if (id.gamma_ab < -0.5*(id.a.gamma*id.b.gamma))
          id.gamma_ab = -0.5*(id.a.gamma*id.b.gamma);
        id.compute_derived(1, valtest->need_density_gradient(),false);
        valtest->point(id,od);
        mpqc_sumexc += od.energy*wt;
#endif
//          cout << scprintf("d = %12.8f wt = %12.8f OK = %12.8f MPQC = %12.8f",
//                           d, wt, expbe, od.energy/d) << endl;
        }
      if(kdif==1) {
        sumexco=sumexc;
        }
      }
    // CHNG: DIRECT XC ENERGY INCREMENT
    // IF THE FUNCTIONAL DERIVATIVE IS CORRECT, THEN CHNG1=CHNG
//      CHNG=(sumEXC-sumEXCO)/DELZDN
//      PRINT 200,FUP,FDN,ZUP,ZDN,sumEXC,CHNG1,chng
#if USE_ORIGINAL_CODE
    cout << scprintf("orig %3.1f %3.1f %3.1f %3.1f %16.12f",
                     fup,fdn,zup,zdn,sumexc) << endl;
#endif
#if USE_MPQC_CODE
    cout << scprintf("mpqc %3.1f %3.1f %3.1f %3.1f %16.12f",
                     fup,fdn,zup,zdn,mpqc_sumexc) << endl;
#endif
    }
}

int
main(int argc, char**argv)
{


  ExEnv::init(argc, argv);

  Ref grp;
#if defined(HAVE_MPI) && defined(ALWAYS_USE_MPI)
  grp = new MPIMessageGrp(&argc, &argv);
  MessageGrp::set_default_messagegrp(grp);
#endif

#if 0
#ifdef HAVE_FEENABLEEXCEPT
// this uses a glibc extension to trap on individual exceptions
# ifdef FE_DIVBYZERO
  feenableexcept(FE_DIVBYZERO);
# endif
# ifdef FE_INVALID
  feenableexcept(FE_INVALID);
# endif
# ifdef FE_OVERFLOW
  feenableexcept(FE_OVERFLOW);
# endif
#endif
#endif

#ifdef HAVE_FEDISABLEEXCEPT
// this uses a glibc extension to not trap on individual exceptions
# ifdef FE_UNDERFLOW
  fedisableexcept(FE_UNDERFLOW);
# endif
# ifdef FE_INEXACT
  fedisableexcept(FE_INEXACT);
# endif
#endif

  int i;
  const char *input = (argc > 1)? argv[1] : SRCDIR "/dfttest.in";

  // open keyval input
  Ref keyval(new ParsedKeyVal(input));

  cout << "=========== Value f Tests ===========" << endl;
  int nvaltest = keyval->count("valtest");
  for (i=0; i valtest;
    valtest << keyval->describedclassvalue("valtest", i);
    if (valtest.nonnull()) valtest->print();
    do_valtest(valtest);
    }

  Ref dft; dft << keyval->describedclassvalue("dft");
  if (dft.nonnull()) {
    cout << "=========== FD dE/dx Tests ===========" << endl;
    fd_e_test(dft);
    }

  cout << "=========== FD df/drho Tests ===========" << endl;
  Ref funcs[] = {
    new PBECFunctional,
    new PW91CFunctional,
    new PW91XFunctional,
    new PBEXFunctional,
    new PW92LCFunctional,
    new mPW91XFunctional(mPW91XFunctional::B88),
    new mPW91XFunctional(mPW91XFunctional::PW91),
    new mPW91XFunctional(mPW91XFunctional::mPW91),
    new SlaterXFunctional,
    new Becke88XFunctional,
    new VWN1LCFunctional(1),
    new VWN1LCFunctional,
    new VWN2LCFunctional,
    new VWN3LCFunctional,
    new VWN4LCFunctional,
    new VWN5LCFunctional,
    new PZ81LCFunctional,
    new P86CFunctional,
    new NewP86CFunctional,
    new XalphaFunctional,
    new LYPCFunctional,
    new PW86XFunctional,
    new G96XFunctional,
    0
  };
  const int maxerr = 1000;
  int errcount[maxerr];
  for (i=0; funcs[i]; i++) {
    cout << "-----------------"
         << funcs[i]->class_name()
         << "-----------------"
         << endl;
    int nerr = funcs[i]->test();
    if (iclass_name() << ": " << errcount[i];
    if (errcount[i] == 0) cout << " (OK)";
    cout << endl;
    }

  Ref mol; mol << keyval->describedclassvalue("molecule");
  if (mol.nonnull()) {
    cout << "=========== FD Weight Tests ===========" << endl;
    Ref weights[] = {
      new BeckeIntegrationWeight,
      0
    };
    for (i=0; weights[i]; i++) {
      cout << "-----------------"
           << weights[i]->class_name()
           << "-----------------"
           << endl;
      weights[i]->init(mol,1.0e-8);
      weights[i]->test();
      }
    }

  Ref functional;
  functional << keyval->describedclassvalue("functional");
  Ref  wfn;
  wfn << keyval->describedclassvalue("wfn");
  if (functional.nonnull() && wfn.nonnull()) {
    cout << "=========== FD df/dx Tests ===========" << endl;
    fd_test(functional, wfn);
    }

  return 0;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/dft/dfttest.in0000644001335200001440000001036007333615136020572 0ustar  cljanssusers% -*- KeyVal -*-

trap_fpes = 0

h: (
  symmetry = d2h
  unit = angstrom
  { atoms geometry } = {
    H     [  0.0  0.0   0.0 ]
  }
)

li: (
  symmetry = d2h
  unit = angstrom
  { atoms geometry } = {
    Li     [  0.0  0.0   0.0 ]
  }
)

heh: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
    He    [     0.00000000     0.00000000     1.00000000 ]
    H     [     0.00000000     0.00000000    -1.00000000 ]
  }
)

hehe: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
    He    [     0.00000000     0.00000000     1.00000000 ]
    He    [     0.00000000     0.00000000    -1.00000000 ]
  }
)

hehy: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
    He    [     0.00000000       1.00000000  0.00000000  ]
    H     [     0.00000000      -1.00000000  0.00000000  ]
  }
)

he: (
  symmetry = d2h
  unit = angstrom
  { atoms geometry } = {
    He     [  0.0  0.0   0.0 ]
  }
)

hf: (
  symmetry = c2v
  unit = angstrom
  { atoms geometry } = {
      H    [ 0.000000    0.000000   -0.832050 ]
      F    [ 0.000000    0.000000    0.092450 ]
  }
)

h2o: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)

nel:()

slaterx: ()

pw92lc: ()

xalpha: ()

hfb: (
  coefs = [ 1.0 1.0 ]
  funcs: [
     : ()
     : ()
  ]
)

blyp: (
  coefs = [ 1.0 1.0 1.0 ]
  funcs: [
     : ()
     : ()
     : ()
    ]
)

b3lyp: (
  coefs = [ 0.8 0.72 0.19 0.81]
  a0 = 0.2
  funcs: [
     : ()
     : ()
     : ()
     : ()
    ]
)

pbex: ()
pbexo: ()

pbec: ()

pbeco: ()

pbe: (
  coefs = [ 1.0 1.0 ]
  funcs: [
     : ()
     : ()
    ]
)

mpw91_pw91x: ( constants = "PW91" )
mpw91_b88x: ( constants = "B88" )
pw91x: ()
pw91c: ()
pw91co: ()
b88x: (
  coefs = [ 1.0 1.0 ]
  funcs: [
     : ()
     : ()
    ]
)


pw92lc: ()

pw91: (
  coefs = [ 1.0 1.0 ]
  funcs: [
     : ()
     : ()
    ]
)

pbecnl: (
  coefs = [ 1.0 -1.0 ]
  funcs: [
     : ()
     : ()
    ]
)

valtest = [ $:pbex  $:pbec ] %$:pw91c $:pw91co $:pw92lc $:pw91 $:b88x $:mpw91_b88x $:pbe $:pw91c]

basis: (
  %name = test
  %name = test2
  %name = "STO-3G"
  name = "3-21G"
  %name = "6-31G"
  molecule = $..:molecule
)

clwfn:(
  molecule = $:molecule
  basis = $:basis
  memory = 16000000
)

oswfn:(
  molecule = $:li
  basis = $:basis
  memory = 16000000
)

clks: (
  value_accuracy = 1.0e-8
  molecule = $:molecule
  basis = $:basis
  functional = $:functional
  guess_wavefunction: (
    molecule = $:molecule
    basis: (
      name = "STO-3G"
      molecule = $:molecule
    )
  )
)

wfn = $:clwfn
%dft = $:clks
molecule = $:h2o
% HFB works for h2o/3-21G hehe/3-21G
% BLYP works dE/dx == DE/Dx for hehe/3-21G h2o/3-21G
% B3LYP fails dE/dx == DE/Dx for hehe/3-21G
functional = $:b3lyp

basis: (
 helium: test: [
  (type: [am = s]
   {exp coef:0} = {
            6.36242139       0.15432897
            1.15892300       0.53532814
            0.31364979       0.44463454
   })
  (type: [am = p]
   {exp coef:0} = {
            1.0       1.0
   })
 ]
 helium: test2: [
  (type: [am = s]
   {exp coef:0} = {
            6.36242139       0.15432897
            1.15892300       0.53532814
            0.31364979       0.44463454
   })
  (type: [am = s]
   {exp coef:0} = {
            0.01       1.0
   })
 ]
 helium: test3: [
  (type: [am = s]
   {exp coef:0} = {
            4.0       1.0
            2.0       1.0
   })
 ]
)
mpqc-2.3.1/src/lib/chemistry/qc/dft/functional.cc0000644001335200001440000042621210405342114021230 0ustar  cljanssusers//
// functional.cc
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 
#include 
#include 

using namespace std;
using namespace sc;

#ifndef HAVE_ISNAN
#define isnan(x) ((x)!=(x))
#endif

#define MIN_DENSITY 1.e-14
#define MIN_GAMMA 1.e-24
#define MIN_SQRTGAMMA 1.e-12
#define MAX_ZETA 1.-1.e-12
#define MIN_ZETA -(1.-1.e-12)

///////////////////////////////////////////////////////////////////////////
// utility functions

inline static double
norm(double v[3])
{
  double x,y,z;
  return sqrt((x=v[0])*x + (y=v[1])*y + (z=v[2])*z);
}

inline static double
dot(double v[3], double w[3])
{
  return v[0]*w[0] + v[1]*w[1] + v[2]*w[2];
}

///////////////////////////////////////////////////////////////////////////
// PointInputData

void
PointInputData::compute_derived(int spin_polarized,
                                int need_gradient,
                                int need_hessian)
{
  a.rho_13 = pow(a.rho, 1.0/3.0);
  if (need_gradient) {
      a.gamma = dot(a.del_rho,a.del_rho);
    }
  if (need_hessian) {
      a.lap_rho = a.hes_rho[XX] + a.hes_rho[YY] + a.hes_rho[ZZ];
    }


  if (spin_polarized) {
      b.rho_13 = pow(b.rho, 1.0/3.0);
      if (need_gradient) {
          b.gamma = dot(b.del_rho,b.del_rho);
        }
      if (need_hessian) {
          b.lap_rho = b.hes_rho[XX] + b.hes_rho[YY] + b.hes_rho[ZZ];
        }
    }
  else {
      b = a;
      if (need_gradient) gamma_ab = a.gamma;
    }

  if (spin_polarized && need_gradient) {
      gamma_ab = a.del_rho[0]*b.del_rho[0]
               + a.del_rho[1]*b.del_rho[1] 
               + a.del_rho[2]*b.del_rho[2];
    }

}


///////////////////////////////////////////////////////////////////////////
// DenFunctional

static ClassDesc DenFunctional_cd(
  typeid(DenFunctional),"DenFunctional",1,"public SavableState",
  0, 0, 0);

DenFunctional::DenFunctional(StateIn& s):
  SavableState(s)
{
  s.get(a0_);
  s.get(spin_polarized_);
  s.get(compute_potential_);
}

DenFunctional::DenFunctional()
{
  a0_ = 0;
  spin_polarized_ = 0;
  compute_potential_ = 0;
}

DenFunctional::DenFunctional(const Ref& keyval)
{
  // a0 is usually zero, except for ACM functionals. 
  a0_ = keyval->doublevalue("a0");
  spin_polarized_ = 0;
  compute_potential_ = 0;
}

DenFunctional::~DenFunctional()
{
}

void
DenFunctional::save_data_state(StateOut& s)
{
  s.put(a0_);
  s.put(spin_polarized_);
  s.put(compute_potential_);
}

double
DenFunctional::a0() const
{
  return a0_;
}

int
DenFunctional::need_density_gradient()
{
  return 0;
}

int
DenFunctional::need_density_hessian()
{
  return 0;
}

void
DenFunctional::set_spin_polarized(int i)
{
  spin_polarized_ = i;
}

void
DenFunctional::set_compute_potential(int i)
{
  compute_potential_ = i;
}

void
DenFunctional::gradient(const PointInputData& id, PointOutputData& od,
                        double *grad_f, int acenter,
                        GaussianBasisSet *basis,
                        const double *dmat_a, const double *dmat_b,
                        int ncontrib, const int *contrib,
                        int ncontrib_bf, const int *contrib_bf,
                        const double *bs, const double *bsg,
                        const double *bsh)
{
  int need_gamma_terms = need_density_gradient();
  point(id, od);
  memset(grad_f, 0, sizeof(double)*basis->ncenter()*3);
#if 0
  ExEnv::outn() << scprintf("gradient: rho_a= %12.8f rho_b= %12.8f need_gamma = %d",
                   id.a.rho, id.b.rho, need_gamma_terms) << endl;
  ExEnv::outn() << scprintf("  gamma_aa= %12.8f gamma_bb= %12.8f gamma_ab= % 12.8f",
                   id.a.gamma, id.b.gamma, id.gamma_ab) << endl;
  ExEnv::outn() << scprintf("  df_drho_a= % 12.8f df_drho_b= % 12.8f",
                   od.df_drho_a, od.df_drho_b) << endl;
  ExEnv::outn() << scprintf("  df_dg_aa= % 12.8f df_dg_bb= % 12.8f df_dg_ab= % 12.8f",
                   od.df_dgamma_aa,od.df_dgamma_bb,od.df_dgamma_ab) << endl;
#endif

  if (need_gamma_terms) {
      double drhoa = od.df_drho_a;
      double drhob = od.df_drho_b;
      for (int nu=0; nushell_to_center(basis->function_to_shell(nut));
          double dfa_phi_nu = drhoa * bs[nu];
          double dfb_phi_nu = drhob * bs[nu];
          for (int mu=0; mushell_to_center(basis->function_to_shell(mut));
              if (muatom!=acenter) {
                  int nutmut
                      = (nut>mut?((nut*(nut+1))/2+mut):((mut*(mut+1))/2+nut));
                  double rho_a = dmat_a[nutmut];
                  double rho_b = dmat_b[nutmut];
                  int ixyz;
                  for (ixyz=0; ixyz<3; ixyz++) {
                      double contrib = -2.0*bsg[mu*3+ixyz]
                                     * (rho_a*dfa_phi_nu + rho_b*dfb_phi_nu);
#define hoff(i,j) ((j)<(i)?((i)*((i)+1))/2+(j):((j)*((j)+1))/2+(i))
                      // gamma_aa contrib
                      if (need_gamma_terms) {
                          contrib
                              += 4.0 * od.df_dgamma_aa * rho_a
                              * ( - bsg[mu*3+ixyz]
                                  * ( id.a.del_rho[0]*bsg[nu*3+0]
                                      +id.a.del_rho[1]*bsg[nu*3+1]
                                      +id.a.del_rho[2]*bsg[nu*3+2])
                                  - bs[nu]
                                  * ( id.a.del_rho[0]*bsh[mu*6+hoff(0,ixyz)]
                                      +id.a.del_rho[1]*bsh[mu*6+hoff(1,ixyz)]
                                      +id.a.del_rho[2]*bsh[mu*6+hoff(2,ixyz)]
                                      )
                                  );
                        }
                      // gamma_ab contrib
                      if (need_gamma_terms) {
                          contrib
                              += 2.0 * od.df_dgamma_ab * rho_a
                              * ( - bsg[mu*3+ixyz]
                                  * ( id.b.del_rho[0]*bsg[nu*3+0]
                                      +id.b.del_rho[1]*bsg[nu*3+1]
                                      +id.b.del_rho[2]*bsg[nu*3+2])
                                  - bs[nu]
                                  * ( id.b.del_rho[0]*bsh[mu*6+hoff(0,ixyz)]
                                      +id.b.del_rho[1]*bsh[mu*6+hoff(1,ixyz)]
                                      +id.b.del_rho[2]*bsh[mu*6+hoff(2,ixyz)]
                                      )
                                  );
                          contrib
                              += 2.0 * od.df_dgamma_ab * rho_b
                              * ( - bsg[mu*3+ixyz]
                                  * ( id.a.del_rho[0]*bsg[nu*3+0]
                                      +id.a.del_rho[1]*bsg[nu*3+1]
                                      +id.a.del_rho[2]*bsg[nu*3+2])
                                  - bs[nu]
                                  * ( id.a.del_rho[0]*bsh[mu*6+hoff(0,ixyz)]
                                      +id.a.del_rho[1]*bsh[mu*6+hoff(1,ixyz)]
                                      +id.a.del_rho[2]*bsh[mu*6+hoff(2,ixyz)]
                                      )
                                  );
                        }
                      // gamma_bb contrib
                      if (need_gamma_terms) {
                          contrib
                              += 4.0 * od.df_dgamma_bb * rho_b
                              * ( - bsg[mu*3+ixyz]
                                  * ( id.b.del_rho[0]*bsg[nu*3+0]
                                      +id.b.del_rho[1]*bsg[nu*3+1]
                                      +id.b.del_rho[2]*bsg[nu*3+2])
                                  - bs[nu]
                                  * ( id.b.del_rho[0]*bsh[mu*6+hoff(0,ixyz)]
                                      +id.b.del_rho[1]*bsh[mu*6+hoff(1,ixyz)]
                                      +id.b.del_rho[2]*bsh[mu*6+hoff(2,ixyz)]
                                      )
                                  );
                        }
                      grad_f[3*muatom+ixyz] += contrib;
                      grad_f[3*acenter+ixyz] -= contrib;
                    }
                }
            }
        }
    }
  else {
      double drhoa = od.df_drho_a;
      double drhob = od.df_drho_b;
      for (int nu=0; nushell_to_center(basis->function_to_shell(nut));
          double dfa_phi_nu = drhoa * bs[nu];
          double dfb_phi_nu = drhob * bs[nu];
          for (int mu=0; mushell_to_center(basis->function_to_shell(mut));
              if (muatom!=acenter) {
                  int nutmut
                      = (nut>mut?((nut*(nut+1))/2+mut):((mut*(mut+1))/2+nut));
                  double rho_a = dmat_a[nutmut];
                  double rho_b = dmat_b[nutmut];
                  int ixyz;
                  for (ixyz=0; ixyz<3; ixyz++) {
//                       std::cout << "bsg[mu*3+ixyz] = " << bsg[mu*3+ixyz]
//                                 << std::endl;
//                       std::cout << "rho_a = " << rho_a
//                                 << std::endl;
//                       std::cout << "rho_b = " << rho_b
//                                 << std::endl;
//                       std::cout << "dfa_phi_nu = " << dfa_phi_nu
//                                 << std::endl;
//                       std::cout << "dfb_phi_nu = " << dfb_phi_nu
//                                 << std::endl;
                      double contrib = -2.0*bsg[mu*3+ixyz]
                                     * (rho_a*dfa_phi_nu + rho_b*dfb_phi_nu);
                      grad_f[3*muatom+ixyz] += contrib;
                      grad_f[3*acenter+ixyz] -= contrib;
                    }
                }
            }
        }
    }
}

void
DenFunctional::do_fd_point(PointInputData&id,
                           double&in,double&out,
                           double lower_bound, double upper_bound)
{
  double delta = 0.0000000001;
  PointOutputData tod;
  double insave = in;

  point(id,tod);
  double outsave = tod.energy;

  int spin_polarized_save = spin_polarized_;
  set_spin_polarized(1);

  if (insave-delta>=lower_bound && insave+delta<=upper_bound) {
      in = insave+delta;
      id.compute_derived(1, need_density_gradient(), false);
      point(id,tod);
      double plus = tod.energy;

      in = insave-delta;
      id.compute_derived(1, need_density_gradient(), false);
      point(id,tod);
      double minu = tod.energy;
      out = 0.5*(plus-minu)/delta;
    }
  else if (insave+2*delta<=upper_bound) {
      in = insave+delta;
      id.compute_derived(1, need_density_gradient(), false);
      point(id,tod);
      double plus = tod.energy;

      in = insave+2*delta;
      id.compute_derived(1, need_density_gradient(), false);
      point(id,tod);
      double plus2 = tod.energy;
      out = 0.5*(4.0*plus-plus2-3.0*outsave)/delta;
    }
  else if (insave-2*delta>=lower_bound) {
      in = insave-delta;
      id.compute_derived(1, need_density_gradient(), false);
      point(id,tod);
      double minu = tod.energy;

      in = insave-2*delta;
      id.compute_derived(1, need_density_gradient(), false);
      point(id,tod);
      double minu2 = tod.energy;
      out = -0.5*(4.0*minu-minu2-3.0*outsave)/delta;
    }
  else {
      // the derivative is not well defined for this case
      out = -135711.;
    }
  in = insave;
  id.compute_derived(1, need_density_gradient(), false);

  set_spin_polarized(spin_polarized_save);
}

void
DenFunctional::fd_point(const PointInputData&id, PointOutputData&od)
{
  PointInputData tid(id);

  // fill in the energy at the initial density values
  point(id,od);

  ExEnv::out0() << scprintf("ra=%7.5f rb=%7.5f gaa=%7.5f gbb=%7.5f gab= % 9.7f",
                   id.a.rho, id.b.rho, id.a.gamma, id.b.gamma, id.gamma_ab)
       << endl;

  double ga = tid.a.gamma;
  double gb = tid.b.gamma;
  double gab = tid.gamma_ab;
  double sga = sqrt(ga);
  double sgb = sqrt(gb);

  double g_a_lbound = -2*gab - gb;
  if (gb > 0 && gab*gab/gb > g_a_lbound) g_a_lbound = gab*gab/gb;
  if (g_a_lbound < 0) g_a_lbound = 0.0;

  double g_b_lbound = -2*gab - ga;
  if (ga > 0 && gab*gab/ga > g_b_lbound) g_b_lbound = gab*gab/ga;
  if (g_b_lbound < 0) g_b_lbound = 0.0;

  double g_ab_lbound = -0.5*(ga+gb);
  if (-sga*sgb > g_ab_lbound) g_ab_lbound = -sga*sgb;
  // if (-sga*sgb < g_ab_lbound) g_ab_lbound = -sga*sgb;
  double g_ab_ubound = sga*sgb;

  do_fd_point(tid, tid.a.rho, od.df_drho_a, 0.0, 10.0);
  do_fd_point(tid, tid.b.rho, od.df_drho_b, 0.0, 10.0);
  do_fd_point(tid, tid.a.gamma, od.df_dgamma_aa, g_a_lbound, 10.0);
  do_fd_point(tid, tid.b.gamma, od.df_dgamma_bb, g_b_lbound, 10.0);
  do_fd_point(tid, tid.gamma_ab, od.df_dgamma_ab, g_ab_lbound, g_ab_ubound);
}

static int
check(const char *name, double fd, double an, const char *class_name)
{
  // -135711. flags an undefined FD
  if (fd == -135711.) return 0;

  double err = fabs(fd - an);
  ExEnv::out0() << scprintf("%20s: fd = % 12.8f an = % 12.8f", name, fd, an)
       << endl;
  if ((fabs(an) > 0.03 && err/fabs(an) > 0.03)
      || ((fabs(an) <= 0.03) && err > 0.03)
#ifdef HAVE_ISNAN
      || isnan(an)
#endif
      ) {
      ExEnv::out0() << scprintf("Error: %12s: fd = % 12.8f an = % 12.8f (%s)",
                       name, fd, an, class_name)
           << endl;
      return 1;
    }
  return 0;
}

int
DenFunctional::test(const PointInputData &id)
{
  PointOutputData fd_od;
  fd_point(id,fd_od);
  PointOutputData an_od;
  point(id,an_od);
  int r = 0;
  r+=check("df_drho_a", fd_od.df_drho_a, an_od.df_drho_a, class_name());
  r+=check("df_drho_b", fd_od.df_drho_b, an_od.df_drho_b, class_name());
  r+=check("df_dgamma_aa",fd_od.df_dgamma_aa,an_od.df_dgamma_aa,class_name());
  r+=check("df_dgamma_ab",fd_od.df_dgamma_ab,an_od.df_dgamma_ab,class_name());
  r+=check("df_dgamma_bb",fd_od.df_dgamma_bb,an_od.df_dgamma_bb,class_name());
  return r;
}

int
DenFunctional::test()
{
  int i, j, k, l, m;
  set_compute_potential(1);
  set_spin_polarized(0);
  SCVector3 r = 0.0;
  PointInputData id(r);

  for (i=0; i<6; i++) id.a.hes_rho[i] = 0.0;
  id.a.lap_rho = 0.0;

  // del rho should not be used by any of the functionals
  for (i=0; i<3; i++) id.a.del_rho[i] = id.b.del_rho[i] = 0.0;

  double testrho[] = { 0.0, 0.001, 0.5, -1 };
  double testgamma[] = { 0.0, 0.001, 0.5, -1 };
  double testgammaab[] = { -0.5, 0.0, 0.5, -1 };

  int ret = 0;

  ExEnv::out0() << "Testing with rho_a == rho_b" << endl;
  for (i=0; testrho[i] != -1.0; i++) {
      if (testrho[i] == 0.0) continue;
      id.a.rho=testrho[i];
      for (j=0; testgamma[j] != -1.0; j++) {
          if (testgamma[j] > testrho[i]) continue;
          id.a.gamma = testgamma[j];
          id.compute_derived(0, need_density_gradient(), false);
          ret += test(id);
        }
    }

  set_spin_polarized(1);
  ExEnv::out0() << "Testing with rho_a != rho_b" << endl;
  for (i=0; testrho[i] != -1.0; i++) {
      id.a.rho=testrho[i];
      for (j=0; testrho[j] != -1.0; j++) {
          id.b.rho=testrho[j];
          if (testrho[i]+testrho[j] == 0.0) continue;
          for (k=0; testgamma[k] != -1.0; k++) {
              if (testgamma[k] > testrho[i]) continue;
              id.a.gamma = testgamma[k];
              double sqrt_gamma_a = sqrt(id.a.gamma);
              for (l=0; testgamma[l] != -1.0; l++) {
                  if (testgamma[l] > testrho[j]) continue;
                  id.b.gamma = testgamma[l];
                  double sqrt_gamma_b = sqrt(id.b.gamma);
                  for (m=0; testgammaab[m] != -1.0; m++) {
                      // constrain gamma_ab to values allowed by the
                      // current gamma_a and gamma_b
                      id.gamma_ab = testgammaab[m];
                      if (id.gamma_ab > sqrt_gamma_a*sqrt_gamma_b) {
                          id.gamma_ab = sqrt_gamma_a*sqrt_gamma_b;
                        }
                      if (id.gamma_ab < -0.5*(id.a.gamma+id.b.gamma)) {
                          id.gamma_ab = -0.5*(id.a.gamma+id.b.gamma);
                        }
                      if (id.gamma_ab < -sqrt_gamma_a*sqrt_gamma_b) {
                          id.gamma_ab = -sqrt_gamma_a*sqrt_gamma_b;
                        }
                      id.compute_derived(1, need_density_gradient(), false);
                      ret += test(id);
                    }
                }
            }
        }
    }
  return ret;
}

/////////////////////////////////////////////////////////////////////////////
// NElFunctional

static ClassDesc NElFunctional_cd(
  typeid(NElFunctional),"NElFunctional",1,"public DenFunctional",
  0, create, create);

NElFunctional::NElFunctional(StateIn& s):
  SavableState(s),
  DenFunctional(s)
{
}

NElFunctional::NElFunctional(const Ref& keyval):
  DenFunctional(keyval)
{
}

NElFunctional::~NElFunctional()
{
}

void
NElFunctional::save_data_state(StateOut& s)
{
  DenFunctional::save_data_state(s);
}

void
NElFunctional::point(const PointInputData &id,
                     PointOutputData &od)
{
  od.zero();
  od.energy = id.a.rho + id.b.rho;
}

/////////////////////////////////////////////////////////////////////////////
// SumDenFunctional

static ClassDesc SumDenFunctional_cd(
  typeid(SumDenFunctional),"SumDenFunctional",1,"public DenFunctional",
  0, create, create);

SumDenFunctional::SumDenFunctional(StateIn& s):
  SavableState(s),
  DenFunctional(s),
  n_(0),
  funcs_(0),
  coefs_(0)
{
  s.get(n_);
  if (n_) {
      s.get(coefs_);
      funcs_ = new Ref[n_];
      for (int i=0; i < n_; i++)
          funcs_[i] << SavableState::restore_state(s);
    }
}

SumDenFunctional::SumDenFunctional() :
  n_(0),
  funcs_(0),
  coefs_(0)
{
}

SumDenFunctional::SumDenFunctional(const Ref& keyval):
  DenFunctional(keyval),
  n_(0),
  funcs_(0),
  coefs_(0)
{
  int ncoef = keyval->count("coefs");
  int nfunc = keyval->count("funcs");
  if (ncoef != nfunc && ncoef != 0) {
      ExEnv::out0() << "SumDenFunctional: number of coefs and funcs differ" << endl;
      abort();
    }
  
  n_ = nfunc;
  coefs_ = new double[n_];
  funcs_ = new Ref[n_];
  for (int i=0; i < n_; i++) {
      if (ncoef)
          coefs_[i] = keyval->doublevalue("coefs", i);
      else
          coefs_[i] = 1.0;
      funcs_[i] << keyval->describedclassvalue("funcs", i);
    }
}

SumDenFunctional::~SumDenFunctional()
{
  if (n_) {
      for (int i=0; i < n_; i++) funcs_[i] = 0; // just in case
      delete[] funcs_;
      delete[] coefs_;
    }
  n_=0;
  funcs_=0;
  coefs_=0;
}

void
SumDenFunctional::save_data_state(StateOut& s)
{
  DenFunctional::save_data_state(s);
  s.put(n_);
  if (n_) {
      s.put(coefs_, n_);
      for (int i=0; i < n_; i++) 
          SavableState::save_state(funcs_[i].pointer(),s);
    }
}

double
SumDenFunctional::a0() const
{
  double eff_a0 = a0_;
  for (int i=0; i < n_; i++) {
      eff_a0 += coefs_[i] * funcs_[i]->a0();
    }
  return eff_a0;
}

int
SumDenFunctional::need_density_gradient()
{
  for (int i=0; i < n_; i++)
      if (funcs_[i]->need_density_gradient())
          return 1;

  return 0;
}

void
SumDenFunctional::set_spin_polarized(int p)
{
  spin_polarized_ = p;
  for (int i=0; i < n_; i++)
      funcs_[i]->set_spin_polarized(p);
}

void
SumDenFunctional::set_compute_potential(int val)
{
  compute_potential_ = val;
  for (int i=0; i < n_; i++)
      funcs_[i]->set_compute_potential(val);
}

void
SumDenFunctional::point(const PointInputData &id,
                        PointOutputData &od)
{
  od.zero();
  PointOutputData tmpod;
  for (int i=0; i < n_; i++) {
      funcs_[i]->point(id, tmpod);
      
      od.energy += coefs_[i] * tmpod.energy;
      if (compute_potential_) {
          od.df_drho_a += coefs_[i] * tmpod.df_drho_a;
          od.df_drho_b += coefs_[i] * tmpod.df_drho_b;
          od.df_dgamma_aa += coefs_[i] * tmpod.df_dgamma_aa;
          od.df_dgamma_ab += coefs_[i] * tmpod.df_dgamma_ab;
          od.df_dgamma_bb += coefs_[i] * tmpod.df_dgamma_bb;
        }
    }
}

void
SumDenFunctional::print(ostream& o) const
{
  o
    << indent << "Sum of Functionals:" << endl;
  o << incindent;
  o << indent << scprintf("%+18.16f Hartree-Fock Exchange",a0_) << endl;
  for (int i=0; iprint(o);
      o << decindent;
    }
  o << decindent;
}

/////////////////////////////////////////////////////////////////////////////
// StdDenFunctional

static ClassDesc StdDenFunctional_cd(
  typeid(StdDenFunctional),"StdDenFunctional",1,"public SumDenFunctional",
  0, create, create);

StdDenFunctional::StdDenFunctional(StateIn& s):
  SavableState(s),
  SumDenFunctional(s),
  name_(0)
{
  s.getstring(name_);
}

StdDenFunctional::StdDenFunctional():
  name_(0)
{
}

void
StdDenFunctional::init_arrays(int n)
{
  n_ = n;
  funcs_ = new Ref[n_];
  coefs_ = new double[n_];
  for (int i=0; i& keyval)
{
  name_ = keyval->pcharvalue("name");
  if (name_) {
      if (!strcmp(name_,"HFK")) {
          n_ = 0;
          a0_ = 1.0;
        }
      else if (!strcmp(name_,"XALPHA")) {
          init_arrays(1);
          funcs_[0] = new XalphaFunctional;
        }
      else if (!strcmp(name_,"HFS")) {
          init_arrays(1);
          funcs_[0] = new SlaterXFunctional;
        }
      else if (!strcmp(name_,"HFB")) {
          init_arrays(2);
          funcs_[0] = new SlaterXFunctional;
          funcs_[1] = new Becke88XFunctional;
        }
      else if (!strcmp(name_,"HFG96")) {
          init_arrays(1);
          funcs_[0] = new G96XFunctional;
        }
      else if (!strcmp(name_,"G96LYP")) {
          init_arrays(2);
          funcs_[0] = new G96XFunctional;
          funcs_[1] = new LYPCFunctional;
        }
      else if (!strcmp(name_,"BLYP")) {
          init_arrays(3);
          funcs_[0] = new SlaterXFunctional;
          funcs_[1] = new Becke88XFunctional;
          funcs_[2] = new LYPCFunctional;
        }
      else if (!strcmp(name_,"SVWN1")) {
          init_arrays(2);
          funcs_[0] = new SlaterXFunctional;
          funcs_[1] = new VWN1LCFunctional;
        }
      else if (!strcmp(name_,"SVWN1RPA")) {
          init_arrays(2);
          funcs_[0] = new SlaterXFunctional;
          funcs_[1] = new VWN1LCFunctional(1);
        }
      else if (!strcmp(name_,"SVWN2")) {
          init_arrays(2);
          funcs_[0] = new SlaterXFunctional;
          funcs_[1] = new VWN2LCFunctional;
        }
      else if (!strcmp(name_,"SVWN3")) {
          init_arrays(2);
          funcs_[0] = new SlaterXFunctional;
          funcs_[1] = new VWN3LCFunctional;
        }
      else if (!strcmp(name_,"SVWN4")) {
          init_arrays(2);
          funcs_[0] = new SlaterXFunctional;
          funcs_[1] = new VWN4LCFunctional;
        }
      else if (!strcmp(name_,"SVWN5")) {
          init_arrays(2);
          funcs_[0] = new SlaterXFunctional;
          funcs_[1] = new VWN5LCFunctional;
        }
      else if (!strcmp(name_,"SPZ81")) {
          init_arrays(2);
          funcs_[0] = new SlaterXFunctional;
          funcs_[1] = new PZ81LCFunctional;
        }
      else if (!strcmp(name_,"SPW92")) {
          init_arrays(2);
          funcs_[0] = new SlaterXFunctional;
          funcs_[1] = new PW92LCFunctional;
        }
      else if (!strcmp(name_,"BPW91")) {
          init_arrays(3);
          funcs_[0] = new SlaterXFunctional;
          funcs_[1] = new Becke88XFunctional;
          funcs_[2] = new PW91CFunctional;
        }
      else if (!strcmp(name_,"BP86")) {
          init_arrays(4);
          funcs_[0] = new SlaterXFunctional;
          funcs_[1] = new Becke88XFunctional;
          funcs_[2] = new P86CFunctional;
          funcs_[3] = new PZ81LCFunctional;
        }
      else if (!strcmp(name_,"B3LYP")) {
          init_arrays(4);
          a0_ = 0.2;
          coefs_[0] = 0.8;
          coefs_[1] = 0.72;
          coefs_[2] = 0.19;
          coefs_[3] = 0.81;
          funcs_[0] = new SlaterXFunctional;
          funcs_[1] = new Becke88XFunctional;
          funcs_[2] = new VWN1LCFunctional(1);
          funcs_[3] = new LYPCFunctional;
        }
      else if (!strcmp(name_,"KMLYP")) {
          init_arrays(3);
          a0_ = 0.557;
          coefs_[0] = 0.443;
          coefs_[1] = 0.552;
          coefs_[2] = 0.448;
          funcs_[0] = new SlaterXFunctional;
          funcs_[1] = new VWN1LCFunctional(1);
          funcs_[2] = new LYPCFunctional;
        }
      else if (!strcmp(name_,"B3PW91")) {
          init_arrays(4);
          a0_ = 0.2;
          coefs_[0] = 0.8;
          coefs_[1] = 0.72;
          coefs_[2] = 0.81;
          coefs_[3] = 0.19;
          funcs_[0] = new SlaterXFunctional;
          funcs_[1] = new Becke88XFunctional;
          funcs_[2] = new PW91CFunctional;
          funcs_[3] = new PW92LCFunctional;
        }
      else if (!strcmp(name_,"B3P86")) {
          init_arrays(4);
          a0_ = 0.2;
          coefs_[0] = 0.8;
          coefs_[1] = 0.72;
          coefs_[2] = 0.81;
          coefs_[3] = 1.0;
          funcs_[0] = new SlaterXFunctional;
          funcs_[1] = new Becke88XFunctional;
          funcs_[2] = new P86CFunctional;
          funcs_[3] = new VWN1LCFunctional(1);
        }
      else if (!strcmp(name_,"PBE")) {
          init_arrays(2);
          funcs_[0] = new PBEXFunctional;
          funcs_[1] = new PBECFunctional;
        }
      else if (!strcmp(name_,"PW91")) {
          init_arrays(2);
          funcs_[0] = new PW91XFunctional;
          funcs_[1] = new PW91CFunctional;
        }
      else if (!strcmp(name_,"mPW(PW91)PW91")) {
          init_arrays(2);
          funcs_[0] = new mPW91XFunctional(mPW91XFunctional::PW91);
          funcs_[1] = new PW91CFunctional;
        }
      else if (!strcmp(name_,"mPWPW91")) {
          init_arrays(2);
          funcs_[0] = new mPW91XFunctional(mPW91XFunctional::mPW91);
          funcs_[1] = new PW91CFunctional;
        }
      else if (!strcmp(name_,"mPW1PW91")) {
          init_arrays(2);
          a0_ = 0.16;
          coefs_[0] = 0.84;
          coefs_[1] = 1.0;
          funcs_[0] = new mPW91XFunctional(mPW91XFunctional::mPW91);
          funcs_[1] = new PW91CFunctional;
        }
      else {
          ExEnv::out0() << "StdDenFunctional: bad name: " << name_ << endl;
          abort();
        }
    }
}

StdDenFunctional::~StdDenFunctional()
{
  delete[] name_;
}

void
StdDenFunctional::save_data_state(StateOut& s)
{
  SumDenFunctional::save_data_state(s);
  s.putstring(name_);
}

void
StdDenFunctional::print(ostream& o) const
{
  const char *n = name_;
  if (!n) n = "Null";

  o
    << indent << "Standard Density Functional: " << n << endl;
  SumDenFunctional::print(o);
}

/////////////////////////////////////////////////////////////////////////////
// LSDACFunctional: All local correlation functionals inherit from this class.
// Coded by Matt Leininger
static ClassDesc LSDACFunctional_cd(
  typeid(LSDACFunctional),"LSDACFunctional",1,"public DenFunctional",
  0, 0, 0);

LSDACFunctional::LSDACFunctional(StateIn& s):
  SavableState(s),
  DenFunctional(s)
{
}

LSDACFunctional::LSDACFunctional()
{
}

LSDACFunctional::LSDACFunctional(const Ref& keyval):
  DenFunctional(keyval)
{
}

LSDACFunctional::~LSDACFunctional()
{
}

void
LSDACFunctional::save_data_state(StateOut& s)
{
  DenFunctional::save_data_state(s);
}

void
LSDACFunctional::point(const PointInputData &id,
                       PointOutputData &od)
{
  double junk_1, junk_2, junk_3;
  point_lc(id, od, junk_1, junk_2, junk_3);
}

/////////////////////////////////////////////////////////////////////////////
// SlaterXFunctional

static ClassDesc SlaterXFunctional_cd(
  typeid(SlaterXFunctional),"SlaterXFunctional",1,"public DenFunctional",
  0, create, create);

SlaterXFunctional::SlaterXFunctional(StateIn& s):
  SavableState(s),
  DenFunctional(s)
{
}

SlaterXFunctional::SlaterXFunctional()
{
}

SlaterXFunctional::SlaterXFunctional(const Ref& keyval):
  DenFunctional(keyval)
{
}

SlaterXFunctional::~SlaterXFunctional()
{
}

void
SlaterXFunctional::save_data_state(StateOut& s)
{
  DenFunctional::save_data_state(s);
}

void
SlaterXFunctional::point(const PointInputData &id,
                       PointOutputData &od)
{
  const double mcx2rthird = -0.9305257363491; // -1.5*(3/4pi)^1/3
  const double dmcx2rthird = -1.2407009817988; // 2*(3/4pi)^1/3
  od.zero();

  if (!spin_polarized_) {
      od.energy = mcx2rthird * 2.0 * id.a.rho * id.a.rho_13;
      if (compute_potential_) {
          od.df_drho_a = dmcx2rthird * id.a.rho_13;
          od.df_drho_b = od.df_drho_a;
          }
    }
  else {
      od.energy = mcx2rthird
                * (id.a.rho * id.a.rho_13 + id.b.rho * id.b.rho_13);
      if (compute_potential_) {
          od.df_drho_a = dmcx2rthird * id.a.rho_13;
          od.df_drho_b = dmcx2rthird * id.b.rho_13;
          }
    }
}

/////////////////////////////////////////////////////////////////////////////
// PW92LCFunctional
// Coded by Matt Leininger
static ClassDesc PW92LCFunctional_cd(
  typeid(PW92LCFunctional),"PW92LCFunctional",1,"public LSDACFunctional",
  0, create, create);

PW92LCFunctional::PW92LCFunctional(StateIn& s):
  SavableState(s),
  LSDACFunctional(s)
{
}

PW92LCFunctional::PW92LCFunctional()
{
}

PW92LCFunctional::PW92LCFunctional(const Ref& keyval):
  LSDACFunctional(keyval)
{
}

PW92LCFunctional::~PW92LCFunctional()
{
}

void
PW92LCFunctional::save_data_state(StateOut& s)
{
  LSDACFunctional::save_data_state(s);
}

double
PW92LCFunctional::F(double x, double A, double alpha_1, double beta_1, double beta_2,
                    double beta_3, double beta_4, double p)
{
  double x2 = x*x; // r_s
  double denom = 2.*A*( beta_1 * x + beta_2 * x2 + beta_3 * x2*x + beta_4 * pow(x2,p+1.));
  double res = -2.*A*(1. + alpha_1*x2)*log(1.+ 1./denom);

  return res;
}

double
PW92LCFunctional::dFdr_s(double x, double A, double alpha_1, double beta_1, double beta_2,
                    double beta_3, double beta_4, double p)
{
  double x2 = x*x; // r_s
  double Q_0 = -2.*A*(1. + alpha_1*x2);
  double Q_1 =  2.*A*(beta_1 * x + beta_2 * x2 + beta_3*x*x2 + beta_4 * pow(x2,p+1.));
  double Q_1prime = A * 
           ( beta_1 * 1./x + 2.*beta_2 + 3.*beta_3*x + 2.*(p+1.)*beta_4*pow(x2,p));
  double res = -2.*A*alpha_1*log(1. + 1./Q_1) - Q_0*Q_1prime/(Q_1*Q_1 + Q_1);

  return res;
}

void
PW92LCFunctional::point_lc(const PointInputData &id, PointOutputData &od, 
                           double &ec_local, double &decrs, double &deczeta)
{
  od.zero();
  const double fpp0 = 4./9. * 1./(pow(2., (1./3.)) - 1.);
  const double sixth = 1./6.;
  const double four_thirds = 4./3.;
  const double one_third = 1./3.;
  const double two_thirds = 2./3.;

  double rho = id.a.rho + id.b.rho;
  double zeta = (id.a.rho - id.b.rho)/rho;
  double x = pow(3./(4.*M_PI*rho), sixth);
  double rs = x*x;
  
  double epc    = F(x, 0.0310907,  0.21370, 7.5957,  3.5876, 1.6382,  0.49294, 1.00);
  double efc    = F(x, 0.01554535, 0.20548, 14.1189, 6.1977, 3.3662,  0.62517, 1.00);
  double alphac = F(x, 0.0168869, 0.11125, 10.357,  3.6231, 0.88026, 0.49671, 1.00);
     
  double f = 9./8.*fpp0*(pow(1.+zeta, four_thirds)+pow(1.-zeta, four_thirds)-2.);
  double zeta2 = zeta*zeta;
  double zeta4 = zeta2*zeta2;
  double delta_ec = -alphac * f / fpp0 * (1. - zeta4) + (efc - epc) * f * zeta4;
  double ec = epc + delta_ec;

  od.energy = ec * rho;
  ec_local = ec;

  if (compute_potential_) {
    if (!spin_polarized_) {
      double depc_dr_s0 = 
             dFdr_s(x, 0.0310907, 0.21370, 7.5957, 3.5876, 1.6382, 0.49294, 1.00);
      double dec_dr_s = depc_dr_s0;
      od.df_drho_a = od.df_drho_b = ec - (rs/3.)*dec_dr_s;
      decrs = dec_dr_s;
      deczeta = 0.;
    }
    else {
      double zeta3 = zeta2*zeta;
      double depc_dr_s0 = dFdr_s(x, 0.0310907, 0.21370, 7.5957,  
                                    3.5876, 1.6382,  0.49294, 1.00);
      double defc_dr_s1 = dFdr_s(x, 0.01554535, 0.20548, 14.1189, 
                                    6.1977, 3.3662,  0.62517, 1.00);
      double dalphac_dr_s = dFdr_s(x, 0.0168869, 0.11125, 10.357,  
                                    3.6231, 0.88026, 0.49671, 1.00);
      double dec_dr_s = depc_dr_s0*(1 - f*zeta4) + defc_dr_s1 * f * zeta4
                        + -dalphac_dr_s * f / fpp0 * (1 - zeta4);
      double fp = two_thirds * (pow((1+zeta),one_third) 
            - pow((1-zeta),one_third))/(pow(2.,one_third)-1);
      double dec_dzeta = 4.* zeta3 * f * (efc - epc - (-alphac/fpp0))
              + fp * (zeta4 * (efc - epc) + (1-zeta4)*(-alphac/fpp0));
      od.df_drho_a = ec - (rs/3.)*dec_dr_s - (zeta-1)*dec_dzeta;
      od.df_drho_b = ec - (rs/3.)*dec_dr_s - (zeta+1)*dec_dzeta;
      decrs = dec_dr_s;
      deczeta = dec_dzeta;
      } 
  }
}

/////////////////////////////////////////////////////////////////////////////
// PZ81LCFunctional
// Coded by Matt Leininger
// Used in P86 correlation functional
// J. P. Perdew and A. Zunger, Phys. Rev. B, 23, 5048, 1981.
// C. W. Murray, N. C. Handy, G. J. Laming, Mol. Phys., 78, 997, 1993.
//
static ClassDesc PZ81LCFunctional_cd(
  typeid(PZ81LCFunctional),"PZ81LCFunctional",1,"public LSDACFunctional",
  0, create, create);

PZ81LCFunctional::PZ81LCFunctional(StateIn& s):
  SavableState(s),
  LSDACFunctional(s)
{
}

PZ81LCFunctional::PZ81LCFunctional()
{
}

PZ81LCFunctional::PZ81LCFunctional(const Ref& keyval):
  LSDACFunctional(keyval)
{
}

PZ81LCFunctional::~PZ81LCFunctional()
{
}

void
PZ81LCFunctional::save_data_state(StateOut& s)
{
  LSDACFunctional::save_data_state(s);
}

double
PZ81LCFunctional::Fec_rsgt1(double rs, double beta1, double beta2, double gamma)
{
  double sqrt_rs = sqrt(rs);
  double res = gamma / (1. + beta1*sqrt_rs + beta2*rs);
      
  return res;
}

double
PZ81LCFunctional::dFec_rsgt1_drho(double rs, double beta1, double beta2, double gamma,
                                  double &dec_drs)
{
  double ec = Fec_rsgt1(rs, beta1, beta2, gamma);
  double sqrt_rs = sqrt(rs);
  // double numer = 1.+ 7./6.*beta1*sqrt_rs + 4./3.*beta2*rs;
  double denom = 1. + beta1*sqrt_rs + beta2*rs;
  dec_drs = -ec/denom * (beta1/(2.*sqrt_rs) + beta2);
  // double res = ec * numer / denom;
  double res = (ec - rs/3.*dec_drs);
  
  return res;
}

double
PZ81LCFunctional::Fec_rslt1(double rs, double A, double B, double C, double D)
{
  double lnrs = log(rs);
  double res = A*lnrs + B + C*rs*lnrs + D*rs;
      
  return res;
}

double
PZ81LCFunctional::dFec_rslt1_drho(double rs, double A, double B, double C, double D,
                                  double &dec_drs)
{
  double lnrs = log(rs);
  double res = A*lnrs + B - A/3. + 2./3.*C*rs*lnrs + 1./3.*(2.*D - C)*rs;
  dec_drs = A/rs + C*lnrs + C + D;
  return res;
}


void
PZ81LCFunctional::point_lc(const PointInputData &id, PointOutputData &od, 
                          double &ec_local, double &decrs, double &deczeta)
{
  od.zero();

  const double Au = 0.0311;
  const double Ap = 0.01555;
  const double Bu = -0.048;
  const double Bp = -0.0269;
  const double Cu = 0.0020;
  const double Cp = 0.0007;
  const double Du = -0.0116;
  const double Dp = -0.0048;
  const double beta1u = 1.0529;
  const double beta1p = 1.3981;
  const double beta2u = 0.3334;
  const double beta2p = 0.2611;
  const double gammau = -0.1423;
  const double gammap = -0.0843;
  double rho = id.a.rho + id.b.rho;
  double zeta = (id.a.rho - id.b.rho)/rho;
  double rs = pow(3./(4.*M_PI*rho), (1./3.) );
  double fzeta = ( pow((1.+zeta), (4./3.)) + pow((1.-zeta), (4./3.)) - 2.)
                 / ( pow(2., (4./3.)) - 2. );

  double euc, epc;
  if (rs >= 1.) {
    // Ceperley U
    // euc = Fec_rsgt1(rs, 1.1581, 0.3446, -0.1471);
    // Ceperley P
    // epc = Fec_rsgt1(rs, 1.2520, 0.2567, -0.0790);
    // Ceperley-Adler U
    euc = Fec_rsgt1(rs, beta1u, beta2u, gammau);
    // Ceperley-Adler P
    epc = Fec_rsgt1(rs, beta1p, beta2p, gammap);
    }
  else { // rs < 1.
      // Ceperley U with A_u and B_u
      // euc = Fec_rslt1(rs, 0.0311, -0.048, 0.0014, -0.0108);
      // Ceperley P with A_p and B_p
      // epc = Fec_rslt1(rs, 0.01555, -0.0269, 0.0001, -0.0046);
      // Ceperley-Adler U with A_u and B_u
      euc = Fec_rslt1(rs, Au, Bu, Cu, Du);
      // Ceperley-Adler P with A_p and B_p
      epc = Fec_rslt1(rs, Ap, Bp, Cp, Dp);
    }
  double ec = euc + fzeta*(epc-euc);
  ec_local = ec;
  od.energy = ec * rho;

  if (compute_potential_) {
      double deuc_drs = 0.;
      double depc_drs = 0.;
      double deuc_drho, depc_drho;
      if (rs > 1.) {
          // Ceperley U
          // deuc_drho = dFec_rsgt1_drho(rs, 1.1581, 0.3446, -0.1471, deuc_drs);
          // Ceperley P
          // depc_drho = dFec_rsgt1_drho(rs, 1.2520, 0.2567, -0.0790, depc_drs);
          // Ceperley-Adler U
          deuc_drho = dFec_rsgt1_drho(rs, beta1u, beta2u, gammau, deuc_drs);
          // Ceperley-Adler P
          depc_drho = dFec_rsgt1_drho(rs, beta1p, beta2p, gammap, depc_drs);
         }
      else { // rs < 1.
         // Ceperley U with A_u and B_u
         // deuc_drho = dFec_rslt1_drho(rs, 0.0311, -0.048, 0.0014, -0.0108, deuc_drs);
         // Ceperley P with A_p and B_p
         // depc_drho = dFec_rslt1_drho(rs, 0.01555, -0.0269, 0.0001, -0.0046, depc_drs);
         // Ceperley-Adler U with A_u and B_u
         deuc_drho = dFec_rslt1_drho(rs, Au, Bu, Cu, Du, deuc_drs);
         // Ceperley-Adler P with A_p and B_p
         depc_drho = dFec_rslt1_drho(rs, Ap, Bp, Cp, Dp, depc_drs);
         }
      double dfzeta_dzeta = 4./3.*( pow((1.+zeta), (1./3.)) - pow((1.-zeta), (1./3.)) )
                      / (pow(2., (4./3.)) - 2.);
      decrs = deuc_drs + fzeta*(depc_drs - deuc_drs);
      deczeta = dfzeta_dzeta*(epc - euc);
      od.df_drho_a = deuc_drho + fzeta*(depc_drho - deuc_drho) +
                     (epc - euc)*(1.-zeta)*dfzeta_dzeta;
      od.df_drho_b = deuc_drho + fzeta*(depc_drho - deuc_drho) +
                     (epc - euc)*(-1.-zeta)*dfzeta_dzeta;
           
      } 
}

/////////////////////////////////////////////////////////////////////////////
// VWNLCFunctional
// Coded by Matt Leininger

static ClassDesc VWNLCFunctional_cd(
  typeid(VWNLCFunctional),"VWNLCFunctional",1,"public LSDACFunctional",
  0, create, create);

VWNLCFunctional::VWNLCFunctional(StateIn& s):
  SavableState(s), LSDACFunctional(s)
{
  s.get(Ap_);
  s.get(Af_);
  s.get(A_alpha_);

  s.get(x0p_mc_);
  s.get(bp_mc_);
  s.get(cp_mc_);
  s.get(x0f_mc_);
  s.get(bf_mc_);
  s.get(cf_mc_);
  s.get(x0_alpha_mc_);
  s.get(b_alpha_mc_);
  s.get(c_alpha_mc_);
  
  s.get(x0p_rpa_);
  s.get(bp_rpa_);
  s.get(cp_rpa_);
  s.get(x0f_rpa_);
  s.get(bf_rpa_);
  s.get(cf_rpa_);
  s.get(x0_alpha_rpa_);
  s.get(b_alpha_rpa_);
  s.get(c_alpha_rpa_);
}

VWNLCFunctional::VWNLCFunctional()
{
  init_constants();
}

VWNLCFunctional::~VWNLCFunctional()
{
}

VWNLCFunctional::VWNLCFunctional(const Ref& keyval):
  LSDACFunctional(keyval)
{
  init_constants();
  Ap_  = keyval->doublevalue("Ap", KeyValValuedouble(Ap_));
  Af_  = keyval->doublevalue("Af", KeyValValuedouble(Af_));
  A_alpha_  = keyval->doublevalue("A_alpha", KeyValValuedouble(A_alpha_));
 
  x0p_mc_  = keyval->doublevalue("x0p_mc", KeyValValuedouble(x0p_mc_));
  bp_mc_   = keyval->doublevalue("bp_mc", KeyValValuedouble(bp_mc_));
  cp_mc_   = keyval->doublevalue("cp_mc", KeyValValuedouble(cp_mc_));
  x0f_mc_  = keyval->doublevalue("x0f_mc", KeyValValuedouble(x0f_mc_));
  bf_mc_   = keyval->doublevalue("bf_mc", KeyValValuedouble(bf_mc_));
  cf_mc_   = keyval->doublevalue("cf_mc", KeyValValuedouble(cf_mc_));
  x0_alpha_mc_ = keyval->doublevalue("x0_alpha_mc",
                                     KeyValValuedouble(x0_alpha_mc_));
  b_alpha_mc_  = keyval->doublevalue("b_alpha_mc",
                                     KeyValValuedouble(b_alpha_mc_));
  c_alpha_mc_  = keyval->doublevalue("c_alpha_mc",
                                     KeyValValuedouble(c_alpha_mc_));

  x0p_rpa_ = keyval->doublevalue("x0p_rpa", KeyValValuedouble(x0p_rpa_));
  bp_rpa_  = keyval->doublevalue("bp_rpa", KeyValValuedouble(bp_rpa_));
  cp_rpa_  = keyval->doublevalue("cp_rpa", KeyValValuedouble(cp_rpa_));
  x0f_rpa_ = keyval->doublevalue("x0f_rpa", KeyValValuedouble(x0f_rpa_));
  bf_rpa_  = keyval->doublevalue("bf_rpa", KeyValValuedouble(bf_rpa_));
  cf_rpa_  = keyval->doublevalue("cf_rpa", KeyValValuedouble(cf_rpa_));
  x0_alpha_rpa_ = keyval->doublevalue("x0_alpha_rpa",
                                      KeyValValuedouble(x0_alpha_rpa_));
  b_alpha_rpa_  = keyval->doublevalue("b_alpha_rpa",
                                      KeyValValuedouble(b_alpha_rpa_));
  c_alpha_rpa_  = keyval->doublevalue("c_alpha_rpa",
                                      KeyValValuedouble(c_alpha_rpa_));   
}

void
VWNLCFunctional::save_data_state(StateOut& s)
{
  LSDACFunctional::save_data_state(s);

  s.put(Ap_);
  s.put(Af_);
  s.put(A_alpha_);

  s.put(x0p_mc_);
  s.put(bp_mc_);
  s.put(cp_mc_);
  s.put(x0f_mc_);
  s.put(bf_mc_);
  s.put(cf_mc_);
  s.put(x0_alpha_mc_);
  s.put(b_alpha_mc_);
  s.put(c_alpha_mc_);
  
  s.put(x0p_rpa_);
  s.put(bp_rpa_);
  s.put(cp_rpa_);
  s.put(x0f_rpa_);
  s.put(bf_rpa_);
  s.put(cf_rpa_);
  s.put(x0_alpha_rpa_);
  s.put(b_alpha_rpa_);
  s.put(c_alpha_rpa_);
}

void
VWNLCFunctional::init_constants()
{
  Ap_ = 0.0310907;
  Af_ = 0.01554535;
  A_alpha_ = -1./(6.*M_PI*M_PI);

  x0p_mc_ = -0.10498;
  bp_mc_  = 3.72744;
  cp_mc_  = 12.9352;
  x0f_mc_ = -0.32500;
  bf_mc_  = 7.06042;
  cf_mc_  = 18.0578;
  x0_alpha_mc_ = -0.00475840;
  b_alpha_mc_  = 1.13107;
  c_alpha_mc_  = 13.0045;
  
  x0p_rpa_ = -0.409286;
  bp_rpa_  = 13.0720;
  cp_rpa_  = 42.7198;
  x0f_rpa_ = -0.743294;
  bf_rpa_  = 20.1231;
  cf_rpa_  = 101.578;
  x0_alpha_rpa_ = -0.228344;
  b_alpha_rpa_  = 1.06835;
  c_alpha_rpa_  = 11.4813;
}

double
VWNLCFunctional::F(double x, double A, double x0, double b, double c)
{
  double x2 = x*x;
  double x02 = x0*x0;
  double Xx = x2 + b*x + c;
  double Xx0 = x02 + b*x0 + c;
  double Q = sqrt(4.*c-b*b);
  double res
      = A * ( log(x2/Xx)
              + 2.*b/Q * atan(Q/(2.*x+b))
              - b*x0/Xx0 * ( log((x-x0)*(x-x0)/Xx)
                           + 2.*(b+2.*x0)/Q * atan(Q/(2.*x+b)) ) );
  return res;
}

double
VWNLCFunctional::dFdr_s(double x, double A, double x0, double b, double c)
{
  double x2 = x*x;
  double x02 = x0*x0;
  double Xx = x2 + b*x +c;
  double Xx0 = x02 + b*x0 + c;
  double Q = sqrt(4.*c-b*b);
  double res
      = A * ( 1./x2 - 1./Xx - b/(2.*Xx*x) 
          + ((x0*(2.*x0+b))/Xx0 - 1) * (2.*b)/(x*(Q*Q+(2.*x+b)*(2.*x+b))) 
          - (b*x0)/(x*(x-x0)*Xx0) + (b*x0*(1+(b/(2.*x))))/(Xx0*Xx) );
  return res;
}

void
VWNLCFunctional::point_lc(const PointInputData &id, PointOutputData &od, 
                          double &ec_local, double &decrs, double &deczeta)
{
}

/////////////////////////////////////////////////////////////////////////////
// VWN1LCFunctional
// Coded by Matt Leininger

static ClassDesc VWN1LCFunctional_cd(
  typeid(VWN1LCFunctional),"VWN1LCFunctional",1,"public LSDACFunctional",
  0, create, create);

VWN1LCFunctional::VWN1LCFunctional(StateIn& s):
  SavableState(s),
  VWNLCFunctional(s)
{
  s.get(x0p_);
  s.get(bp_);
  s.get(cp_);
  s.get(x0f_);
  s.get(bf_);
  s.get(cf_);
}

VWN1LCFunctional::VWN1LCFunctional()
{
  x0p_ = x0p_mc_;
  bp_  = bp_mc_;
  cp_  = cp_mc_;
  x0f_ = x0f_mc_;
  bf_  = bf_mc_;
  cf_  = cf_mc_;
}

VWN1LCFunctional::VWN1LCFunctional(int use_rpa)
{
  if (use_rpa) {
      x0p_ = x0p_rpa_;
      bp_  = bp_rpa_;
      cp_  = cp_rpa_;
      x0f_ = x0f_rpa_;
      bf_  = bf_rpa_;
      cf_  = cf_rpa_;
    }
  else {
      x0p_ = x0p_mc_;
      bp_  = bp_mc_;
      cp_  = cp_mc_;
      x0f_ = x0f_mc_;
      bf_  = bf_mc_;
      cf_  = cf_mc_;
    }
  
}

VWN1LCFunctional::VWN1LCFunctional(const Ref& keyval):
  VWNLCFunctional(keyval)
{
  int vwn1rpa = keyval->booleanvalue("rpa", KeyValValueboolean(0));
  if (vwn1rpa) {
      x0p_ = x0p_rpa_;
      bp_  = bp_rpa_;
      cp_  = cp_rpa_;
      x0f_ = x0f_rpa_;
      bf_  = bf_rpa_;
      cf_  = cf_rpa_;
    }
  else {
      x0p_ = x0p_mc_;
      bp_  = bp_mc_;
      cp_  = cp_mc_;
      x0f_ = x0f_mc_;
      bf_  = bf_mc_;
      cf_  = cf_mc_;
    }

  x0p_ = keyval->doublevalue("x0p", KeyValValuedouble(x0p_));
  bp_ = keyval->doublevalue("bp", KeyValValuedouble(bp_));
  cp_ = keyval->doublevalue("cp", KeyValValuedouble(cp_));
  x0f_ = keyval->doublevalue("x0f", KeyValValuedouble(x0f_));
  bf_ = keyval->doublevalue("bf", KeyValValuedouble(bf_));
  cf_ = keyval->doublevalue("cf", KeyValValuedouble(cf_));
}

VWN1LCFunctional::~VWN1LCFunctional()
{
}

void
VWN1LCFunctional::save_data_state(StateOut& s)
{
  VWNLCFunctional::save_data_state(s);
  s.put(x0p_);
  s.put(bp_);
  s.put(cp_);
  s.put(x0f_);
  s.put(bf_);
  s.put(cf_);
}

// Based on the VWN1 functional in Vosko, Wilk, and Nusair, Can. J. Phys.
// 58, 1200, (1980).
void
VWN1LCFunctional::point_lc(const PointInputData &id, PointOutputData &od, 
                          double &ec_local, double &decrs, double &deczeta)
{
  od.zero();

  double four_thirds = 4./3.;
  double one_third = 1./3.;
  double two_thirds = 2./3.;
  double sixth = 1./6.;
  double rho = id.a.rho + id.b.rho;
  double zeta = (id.a.rho - id.b.rho)/rho;
  double x = pow(3./(4.*M_PI*rho), sixth);
  double rs = x*x;
  
  double epc    = F(x, Ap_, x0p_, bp_, cp_);
  double efc    = F(x, Af_, x0f_, bf_, cf_);

  const double fpp0 = 4./9. * 1./(pow(2., (1./3.)) - 1.);
  double f = 9./8.*fpp0*(pow(1.+zeta, four_thirds)+pow(1.-zeta, four_thirds)-2.);
  double delta_ec = f * (efc - epc);
  double ec = epc + delta_ec;

  ec_local = ec;
  od.energy = ec * rho;

  if (compute_potential_) {
    if (!spin_polarized_) {
      double depc_dr_s0 = dFdr_s(x, Ap_, x0p_, bp_, cp_);
      double dec_dr_s = depc_dr_s0;
      od.df_drho_a = od.df_drho_b = ec - (rs/3.)*dec_dr_s;
      decrs = dec_dr_s;
      deczeta = 0.;
    }
    else {
      double depc_dr_s0 = dFdr_s(x, Ap_, x0p_, bp_, cp_);
      double defc_dr_s1 = dFdr_s(x, Af_, x0f_, bf_, cf_);
      double dec_dr_s = depc_dr_s0 + f * (defc_dr_s1 - depc_dr_s0);
      double fp = two_thirds * (pow((1+zeta),one_third) 
            - pow((1-zeta),one_third))/(pow(2.,one_third)-1);
      // double dec_dzeta = depc_dr_s0 + fp * (efc - epc) + f * (defc_dr_s1 - depc_dr_s0);
      double dec_dzeta = fp * (efc - epc);       
      od.df_drho_a = ec - (rs/3.)*dec_dr_s - (zeta-1)*dec_dzeta;
      od.df_drho_b = ec - (rs/3.)*dec_dr_s - (zeta+1)*dec_dzeta;
      decrs = dec_dr_s;
      deczeta = dec_dzeta;
      } 
  }
}

/////////////////////////////////////////////////////////////////////////////
// VWN2LCFunctional
// Coded by Matt Leininger
static ClassDesc VWN2LCFunctional_cd(
  typeid(VWN2LCFunctional),"VWN2LCFunctional",1,"public VWNLCFunctional",
  0, create, create);

VWN2LCFunctional::VWN2LCFunctional(StateIn& s):
  SavableState(s),
  VWNLCFunctional(s)
{
}

VWN2LCFunctional::VWN2LCFunctional()
{
}

VWN2LCFunctional::VWN2LCFunctional(const Ref& keyval):
  VWNLCFunctional(keyval)
{
}

VWN2LCFunctional::~VWN2LCFunctional()
{
}

void
VWN2LCFunctional::save_data_state(StateOut& s)
{
  VWNLCFunctional::save_data_state(s);
}

void
VWN2LCFunctional::point_lc(const PointInputData &id, PointOutputData &od, 
                          double &ec_local, double &decrs, double &deczeta)
{
  od.zero();
  const double fpp0 = 4./9. * 1./(pow(2., (1./3.)) - 1.);
  const double sixth = 1./6.;
  const double four_thirds = 4./3.;
  const double one_third = 1./3.;
  const double two_thirds = 2./3.;

  double rho = id.a.rho + id.b.rho;
  double zeta = (id.a.rho - id.b.rho)/rho;
  double x = pow(3./(4.*M_PI*rho), sixth);
  double rs = x*x;
  
  // Monte Carlo fitting parameters 
  double epc_mc    = F(x, Ap_, x0p_mc_, bp_mc_, cp_mc_);
  double efc_mc    = F(x, Af_, x0f_mc_, bf_mc_, cf_mc_);
  //double alphac_mc = F(x, A_alpha_, x0_alpha_mc_, b_alpha_mc_, c_alpha_mc_);
  // RPA fitting parameters
  double epc_rpa    = F(x, Ap_, x0p_rpa_, bp_rpa_, cp_rpa_);
  double efc_rpa    = F(x, Af_, x0f_rpa_, bf_rpa_, cf_rpa_);
  double alphac_rpa = F(x, A_alpha_, x0_alpha_rpa_, b_alpha_rpa_, c_alpha_rpa_);

  double f = 9./8.*fpp0*(pow(1.+zeta, four_thirds)+pow(1.-zeta, four_thirds)-2.);
  double zeta2 = zeta*zeta;
  double zeta4 = zeta2*zeta2;
  double delta_e_rpa = efc_rpa - epc_rpa;
  double delta_e_mc  = efc_mc - epc_mc;
  double beta = (fpp0*delta_e_rpa / alphac_rpa) - 1.;
  double delta_erpa_rszeta = alphac_rpa * f / fpp0 * (1. + beta * zeta4);
  double delta_ec =  delta_erpa_rszeta + f*(delta_e_mc - delta_e_rpa);
  double ec = epc_mc + delta_ec;

  od.energy = ec * rho;
  ec_local = ec;

  if (compute_potential_) {
      //double zeta3 = zeta2*zeta;
      // Monte Carlo fitting parameters
      double depc_dr_s0_mc = dFdr_s(x, Ap_,x0p_mc_, bp_mc_, cp_mc_); 
      double defc_dr_s1_mc = dFdr_s(x, Af_, x0f_mc_, bf_mc_, cf_mc_);
      double dalphac_dr_s_mc = dFdr_s(x, A_alpha_, x0_alpha_mc_, b_alpha_mc_, c_alpha_mc_);
      // RPA fitting parameters
      double depc_dr_s0_rpa = dFdr_s(x, Ap_, x0p_rpa_, bp_rpa_, cp_rpa_);
      double defc_dr_s1_rpa = dFdr_s(x, Af_, x0f_rpa_, bf_rpa_, cf_rpa_);
      double dalphac_dr_s_rpa = dFdr_s(x, A_alpha_, x0_alpha_rpa_, b_alpha_rpa_, c_alpha_rpa_);
    
      double fp = two_thirds * (pow((1+zeta),one_third)
             - pow((1-zeta),one_third))/(pow(2.,one_third)-1);
      
      // RPA fitting parameters
      double ddelta_e_rpa = defc_dr_s1_rpa - depc_dr_s0_rpa;
      double ddeltae_rpa_dr_s = f / fpp0 * (1 - zeta4)* dalphac_dr_s_rpa 
                    + f * zeta4 * ddelta_e_rpa;
      double ddeltae_rpa_dzeta = alphac_rpa / fpp0 * 
        ( fp * (1.-zeta4) - 4.* f * zeta*zeta2) 
        + delta_e_rpa * ( fp*zeta4 + 4.*f*zeta*zeta2);
              
      // Monte Carlo fitting parameters
      double ddelta_e_mc = defc_dr_s1_rpa - depc_dr_s0_mc;
      // double dec_dr_s_mc = depc_dr_s0*(1 - f*zeta4) + defc_dr_s1 * f * zeta4
      //                   + dalphac_dr_s * f / fpp0 * (1 - zeta4);
      // double dec_dzeta_mc = 4.* zeta3 * f * (efc_mc - epc_mc - (alphac_mc/fpp0))
      //        + fp * (zeta4 * (efc_mc - epc_mc) + (1-zeta4)*(alphac_mc/fpp0));
      
      double dec_dr_s = depc_dr_s0_mc + ddeltae_rpa_dr_s + f * (ddelta_e_mc - ddelta_e_rpa);
      
      double dec_dzeta = ddeltae_rpa_dzeta + fp * (delta_e_mc - delta_e_rpa);
                       
      od.df_drho_a = ec - (rs/3.)*dec_dr_s - (zeta-1)*dec_dzeta;
      od.df_drho_b = ec - (rs/3.)*dec_dr_s - (zeta+1)*dec_dzeta;
      decrs = dec_dr_s;
      deczeta = dec_dzeta;
    }
}

/////////////////////////////////////////////////////////////////////////////
// VWN3LCFunctional
// Coded by Matt Leininger
static ClassDesc VWN3LCFunctional_cd(
  typeid(VWN3LCFunctional),"VWN3LCFunctional",1,"public VWNLCFunctional",
  0, create, create);

VWN3LCFunctional::VWN3LCFunctional(StateIn& s):
  SavableState(s),
  VWNLCFunctional(s)
{
  s.get(monte_carlo_prefactor_);
  s.get(monte_carlo_e0_);
}

VWN3LCFunctional::VWN3LCFunctional(int mcp, int mce0)
{
  monte_carlo_prefactor_ = mcp;
  monte_carlo_e0_ = mce0;
}

VWN3LCFunctional::VWN3LCFunctional(const Ref& keyval):
  VWNLCFunctional(keyval)
{
    monte_carlo_prefactor_ = keyval->booleanvalue("monte_carlo_prefactor",
                                                  KeyValValueboolean(1));
    monte_carlo_e0_ = keyval->booleanvalue("monte_carlo_e0",
                                           KeyValValueboolean(1));
}

VWN3LCFunctional::~VWN3LCFunctional()
{
}

void
VWN3LCFunctional::save_data_state(StateOut& s)
{
  VWNLCFunctional::save_data_state(s);
  s.put(monte_carlo_prefactor_);
  s.put(monte_carlo_e0_);
}

// based on the equations given on a NIST WWW site
void
VWN3LCFunctional::point_lc(const PointInputData &id, PointOutputData &od, 
                          double &ec_local, double &decrs, double &deczeta)
{
  od.zero();
  const double fpp0 = 4./9. * 1./(pow(2., (1./3.)) - 1.);
  const double sixth = 1./6.;
  const double four_thirds = 4./3.;
  const double one_third = 1./3.;
  const double two_thirds = 2./3.;

  double rho = id.a.rho + id.b.rho;
  double zeta = (id.a.rho - id.b.rho)/rho;
  double x = pow(3./(4.*M_PI*rho), sixth);
  double rs = x*x;
  
  // Monte Carlo fitting parameters 
  double epc0_mc    = F(x, Ap_, x0p_mc_, bp_mc_, cp_mc_);
  double efc1_mc    = F(x, Af_, x0f_mc_, bf_mc_, cf_mc_);
  // double alphac_mc = F(x, A_alpha_, x0_alpha_mc_, b_alpha_mc_, c_alpha_mc_);
  // RPA fitting parameters
  double epc0_rpa    = F(x, Ap_, x0p_rpa_, bp_rpa_, cp_rpa_);
  double efc1_rpa    = F(x, Af_, x0f_rpa_, bf_rpa_, cf_rpa_);
  double alphac_rpa = F(x, A_alpha_, x0_alpha_rpa_, b_alpha_rpa_, c_alpha_rpa_);
    
  double f = 9./8.*fpp0*( pow(1.+zeta, four_thirds) + pow(1.-zeta, four_thirds) - 2.);
  double zeta2 = zeta*zeta;
  double zeta4 = zeta2*zeta2;
  double delta_e_rpa = efc1_rpa - epc0_rpa;
  double delta_e_mc  = efc1_mc  - epc0_mc;
  double delta_erpa_rszeta = alphac_rpa * f / fpp0 * (1.-zeta4) + f * zeta4 * delta_e_rpa;
  double delta_ec;
  if (!monte_carlo_prefactor_) delta_ec = delta_erpa_rszeta;
  else delta_ec = delta_e_mc/delta_e_rpa * delta_erpa_rszeta;

  double ec;
  if (monte_carlo_e0_) ec = epc0_mc;
  else ec = epc0_rpa;
  ec += delta_ec;
  
  od.energy = ec * rho;
  ec_local = ec;

  if (compute_potential_) {
      // Monte Carlo fitting parameters
      double depc_dr_s0_mc = dFdr_s(x, Ap_, x0p_mc_, bp_mc_, cp_mc_);
      double defc_dr_s1_mc = dFdr_s(x, Af_, x0f_mc_, bf_mc_, cf_mc_);
      // double dalphac_dr_s_mc = dFdr_s(x, A_alpha_, x0_alpha_mc_, b_alpha_mc_, c_alpha_mc_);
      // RPA fitting parameters
      double depc_dr_s0_rpa = dFdr_s(x, Ap_, x0p_rpa_, bp_rpa_, cp_rpa_);
      double defc_dr_s1_rpa = dFdr_s(x, Af_, x0f_rpa_, bf_rpa_, cf_rpa_);
      double dalphac_dr_s_rpa = dFdr_s(x, A_alpha_, x0_alpha_rpa_, b_alpha_rpa_, c_alpha_rpa_);

      double fp = two_thirds * (pow((1+zeta),one_third)
                  - pow((1-zeta),one_third))/(pow(2.,one_third)-1);
           
      // RPA fitting parameters
      double ddelta_e_rpa = defc_dr_s1_rpa - depc_dr_s0_rpa;
      double ddeltae_rpa_dr_s = f / fpp0 * (1 - zeta4)* dalphac_dr_s_rpa 
                    + f * zeta4 * ddelta_e_rpa;
      double ddeltae_rpa_dzeta = alphac_rpa / fpp0 * 
         ( fp * (1.-zeta4) - 4.* f * zeta*zeta2) 
      + delta_e_rpa * ( fp*zeta4 + 4.*f*zeta*zeta2 );

      // Monte Carlo fitting parameters
      double ddelta_e_mc = defc_dr_s1_mc - depc_dr_s0_mc;
      
      double dec_dzeta, dec_dr_s;
      if (!monte_carlo_prefactor_) {
        dec_dzeta = ddeltae_rpa_dzeta;
        if (monte_carlo_e0_) dec_dr_s = depc_dr_s0_mc;
        else dec_dr_s = depc_dr_s0_rpa;
        dec_dr_s += ddeltae_rpa_dr_s;
        }
      else {
        dec_dzeta = delta_e_mc / delta_e_rpa * ddeltae_rpa_dzeta;
        if (monte_carlo_e0_) dec_dr_s = depc_dr_s0_mc;
        else dec_dr_s = depc_dr_s0_rpa;
        dec_dr_s += delta_erpa_rszeta/delta_e_rpa * ddelta_e_mc
                   + delta_e_mc/delta_e_rpa * ddeltae_rpa_dr_s 
                   - delta_erpa_rszeta*delta_e_mc/(delta_e_rpa*delta_e_rpa)
                   * ddelta_e_rpa;
        }        
        
      od.df_drho_a = ec - (rs/3.)*dec_dr_s - (zeta-1)*dec_dzeta;
      od.df_drho_b = ec - (rs/3.)*dec_dr_s - (zeta+1)*dec_dzeta;
      decrs = dec_dr_s;
      deczeta = dec_dzeta;
    }
}

/////////////////////////////////////////////////////////////////////////////
// VWN4LCFunctional
// Coded by Matt Leininger
static ClassDesc VWN4LCFunctional_cd(
  typeid(VWN4LCFunctional),"VWN4LCFunctional",1,"public VWNLCFunctional",
  0, create, create);

VWN4LCFunctional::VWN4LCFunctional(StateIn& s):
  SavableState(s),
  VWNLCFunctional(s)
{
  s.get(monte_carlo_prefactor_);
}

VWN4LCFunctional::VWN4LCFunctional()
{
  monte_carlo_prefactor_ = 0;
}

VWN4LCFunctional::VWN4LCFunctional(const Ref& keyval):
  VWNLCFunctional(keyval)
{
  monte_carlo_prefactor_ = keyval->booleanvalue("monte_carlo_prefactor",
                                                KeyValValueboolean(0));
}

VWN4LCFunctional::~VWN4LCFunctional()
{
}

void
VWN4LCFunctional::save_data_state(StateOut& s)
{
  VWNLCFunctional::save_data_state(s);
  s.put(monte_carlo_prefactor_);
}

// based on the equations given on a NIST WWW site
void
VWN4LCFunctional::point_lc(const PointInputData &id, PointOutputData &od, 
                          double &ec_local, double &decrs, double &deczeta)
{
  od.zero();
  const double fpp0 = 4./9. * 1./(pow(2., (1./3.)) - 1.);
  const double sixth = 1./6.;
  const double four_thirds = 4./3.;
  const double one_third = 1./3.;
  const double two_thirds = 2./3.;

  double rho = id.a.rho + id.b.rho;
  double zeta = (id.a.rho - id.b.rho)/rho;
  double x = pow(3./(4.*M_PI*rho), sixth);
  double rs = x*x;
  
  // Monte Carlo fitting parameters 
  double epc_mc    = F(x, Ap_, x0p_mc_, bp_mc_, cp_mc_);
  double efc_mc    = F(x, Af_, x0f_mc_, bf_mc_, cf_mc_);
  // double alphac_mc = F(x, A_alpha_, x0_alpha_mc_, b_alpha_mc_, c_alpha_mc_);
  // RPA fitting parameters
  double epc_rpa    = F(x, Ap_, x0p_rpa_, bp_rpa_, cp_rpa_);
  double efc_rpa    = F(x, Af_, x0f_rpa_, bf_rpa_, cf_rpa_);
  double alphac_rpa = F(x, A_alpha_, x0_alpha_rpa_, b_alpha_rpa_, c_alpha_rpa_);

  double f = 9./8.*fpp0*(pow(1.+zeta, four_thirds)+pow(1.-zeta, four_thirds)-2.);
  double zeta2 = zeta*zeta;
  double zeta4 = zeta2*zeta2;
  double delta_e_rpa = efc_rpa - epc_rpa;
  double delta_e_mc  = efc_mc - epc_mc;
  // double beta = fpp0 * delta_e_mc / alphac_rpa - 1.;
  // double delta_erpa_rszeta = alphac_rpa * f / fpp0 * (1. + beta * zeta4);
  // use delta_e_rpa here instead of delta_e_mc to get VWN3
  double delta_erpa_rszeta = alphac_rpa * f / fpp0 * (1. - zeta4)
                           + f * delta_e_mc * zeta4;
  double delta_ec;
  if (!monte_carlo_prefactor_) delta_ec = delta_erpa_rszeta;
  else delta_ec = delta_e_mc/delta_e_rpa * delta_erpa_rszeta;
  // double ec = epc_rpa + delta_ec;
  double ec = epc_mc + delta_ec;
  
  od.energy = ec * rho;
  ec_local = ec;

  if (compute_potential_) {
      double zeta3 = zeta2*zeta;
      // Monte Carlo fitting parameters
      double depc_dr_s0_mc = dFdr_s(x, Ap_, x0p_mc_, bp_mc_, cp_mc_);
      double defc_dr_s1_mc = dFdr_s(x, Af_, x0f_mc_, bf_mc_, cf_mc_);
      // double dalphac_dr_s_mc = dFdr_s(x, A_alpha_, x0_alpha_mc_, b_alpha_mc_, c_alpha_mc_);
      // RPA fitting parameters
      double depc_dr_s0_rpa = dFdr_s(x, Ap_, x0p_rpa_, bp_rpa_, cp_rpa_);
      double defc_dr_s1_rpa = dFdr_s(x, Af_, x0f_rpa_, bf_rpa_, cf_rpa_);
      double dalphac_dr_s_rpa = dFdr_s(x, A_alpha_, x0_alpha_rpa_, b_alpha_rpa_,
                                       c_alpha_rpa_);
    
      double fp = two_thirds * (pow((1+zeta),one_third)
             - pow((1-zeta),one_third))/(pow(2.,one_third)-1);
      
      double ddelta_e_rpa = defc_dr_s1_rpa - depc_dr_s0_rpa;
      double ddelta_e_mc = defc_dr_s1_mc - depc_dr_s0_mc;
      // use ddelta_e_rpa here instead of ddelta_e_mc to get VWN3
      double ddeltae_rpa_dr_s = f / fpp0 * (1 - zeta4)* dalphac_dr_s_rpa 
                    + f * zeta4 * ddelta_e_mc;
      // use ddelta_e_rpa here instead of ddelta_e_mc to get VWN3
      double ddeltae_rpa_dzeta = alphac_rpa / fpp0 * 
        ( fp * (1.-zeta4) - 4.* f * zeta3) 
        + delta_e_mc * ( fp*zeta4 + 4.*f*zeta3);

      double dec_dzeta, dec_dr_s;
      if (!monte_carlo_prefactor_) {
          // dec_dr_s = depc_dr_s0_rpa + ddeltae_rpa_dr_s;
          dec_dr_s = depc_dr_s0_mc + ddeltae_rpa_dr_s;
          dec_dzeta = ddeltae_rpa_dzeta;
        }
      else {
          dec_dr_s = depc_dr_s0_rpa + delta_erpa_rszeta/delta_e_rpa * ddelta_e_mc
                   + delta_e_mc/delta_e_rpa * ddeltae_rpa_dr_s 
                   - delta_erpa_rszeta*delta_e_mc/(delta_e_rpa*delta_e_rpa)* ddelta_e_rpa;
          dec_dzeta = delta_e_mc / delta_e_rpa * ddeltae_rpa_dzeta;      
        }
      
      od.df_drho_a = ec - (rs/3.)*dec_dr_s - (zeta-1.)*dec_dzeta;
      od.df_drho_b = ec - (rs/3.)*dec_dr_s - (zeta+1.)*dec_dzeta;
      decrs = dec_dr_s;
      deczeta = dec_dzeta;
    }
}

/////////////////////////////////////////////////////////////////////////////
// VWN5LCFunctional
// Coded by Matt Leininger

static ClassDesc VWN5LCFunctional_cd(
  typeid(VWN5LCFunctional),"VWN5LCFunctional",1,"public VWNLCFunctional",
  0, create, create);

VWN5LCFunctional::VWN5LCFunctional(StateIn& s):
  SavableState(s),
  VWNLCFunctional(s)
{
}

VWN5LCFunctional::VWN5LCFunctional()
{
}

VWN5LCFunctional::VWN5LCFunctional(const Ref& keyval):
  VWNLCFunctional(keyval)
{
}

VWN5LCFunctional::~VWN5LCFunctional()
{
}

void
VWN5LCFunctional::save_data_state(StateOut& s)
{
  VWNLCFunctional::save_data_state(s);
}

// based on the equations given on a NIST WWW site
// based on the VWN5 functional in Vosko, Wilk, and Nusair, Can. J. Phys.
// 58, 1200, (1980). and Perdew and Wang, Phys. Rev. B, 45, 13244, (1992).
void
VWN5LCFunctional::point_lc(const PointInputData &id, PointOutputData &od, 
                          double &ec_local, double &decrs, double &deczeta)
{
  od.zero();
  const double fpp0 = 4./9. * 1./(pow(2., (1./3.)) - 1.);
  const double sixth = 1./6.;
  const double four_thirds = 4./3.;
  const double one_third = 1./3.;
  const double two_thirds = 2./3.;

  double rho = id.a.rho + id.b.rho;
  double zeta = (id.a.rho - id.b.rho)/rho;
  double x = pow(3./(4.*M_PI*rho), sixth);
  double rs = x*x;

  double epc    = F(x, Ap_, x0p_mc_, bp_mc_, cp_mc_);
  double efc    = F(x, Af_, x0f_mc_, bf_mc_, cf_mc_);
  double alphac = F(x, A_alpha_, x0_alpha_mc_, b_alpha_mc_, c_alpha_mc_);
     
  double f = 9./8.*fpp0*(pow(1.+zeta, four_thirds)+pow(1.-zeta, four_thirds)-2.);
  double zeta2 = zeta*zeta;
  double zeta4 = zeta2*zeta2;
  double beta = fpp0 * (efc - epc) / alphac - 1.;
  double delta_ec = alphac * f / fpp0 * (1. + beta * zeta4);
  double ec = epc + delta_ec;

  ec_local = ec;
  od.energy = ec * rho;

  if (compute_potential_) {
    if (!spin_polarized_) {
      double depc_dr_s0 = dFdr_s(x, Ap_, x0p_mc_, bp_mc_, cp_mc_); 
      double dec_dr_s = depc_dr_s0;
      od.df_drho_a = od.df_drho_b = ec - (rs/3.)*dec_dr_s;
      decrs = dec_dr_s;
      deczeta = 0.;
    }
    else {
      double zeta3 = zeta2*zeta;
      double depc_dr_s0 = dFdr_s(x, Ap_, x0p_mc_, bp_mc_, cp_mc_);
      double defc_dr_s1 = dFdr_s(x, Af_, x0f_mc_, bf_mc_, cf_mc_);
      double dalphac_dr_s = dFdr_s(x, A_alpha_, x0_alpha_mc_, b_alpha_mc_, c_alpha_mc_);
      double dec_dr_s = depc_dr_s0*(1 - f*zeta4) + defc_dr_s1 * f * zeta4
                        + dalphac_dr_s * f / fpp0 * (1 - zeta4);
      double fp = two_thirds * (pow((1+zeta),one_third) 
            - pow((1-zeta),one_third))/(pow(2.,one_third)-1);
      double dec_dzeta = 4.* zeta3 * f * (efc - epc - (alphac/fpp0))
              + fp * (zeta4 * (efc - epc) + (1-zeta4)*(alphac/fpp0));
      od.df_drho_a = ec - (rs/3.)*dec_dr_s - (zeta-1)*dec_dzeta;
      od.df_drho_b = ec - (rs/3.)*dec_dr_s - (zeta+1)*dec_dzeta;
      decrs = dec_dr_s;
      deczeta = dec_dzeta;
      } 
  }
}

/////////////////////////////////////////////////////////////////////////////
// XalphaFunctional

static ClassDesc XalphaFunctional_cd(
  typeid(XalphaFunctional),"XalphaFunctional",1,"public DenFunctional",
  0, create, create);

XalphaFunctional::XalphaFunctional(StateIn& s):
  SavableState(s),
  DenFunctional(s)
{
  s.get(alpha_);
  factor_ = alpha_ * 2.25 * pow(3.0/(4.*M_PI), 1.0/3.0);
}

XalphaFunctional::XalphaFunctional()
{
  alpha_ = 0.70;
  factor_ = alpha_ * 2.25 * pow(3.0/(4.*M_PI), 1.0/3.0);
}

XalphaFunctional::XalphaFunctional(const Ref& keyval):
  DenFunctional(keyval)
{
  alpha_ = keyval->doublevalue("alpha", KeyValValuedouble(0.70));
  factor_ = alpha_ * 2.25 * pow(3.0/(4.*M_PI), 1.0/3.0);
}

XalphaFunctional::~XalphaFunctional()
{
}

void
XalphaFunctional::save_data_state(StateOut& s)
{
  DenFunctional::save_data_state(s);
  s.put(alpha_);
}

void
XalphaFunctional::point(const PointInputData &id,
                        PointOutputData &od)
{
  od.zero();
  const double four_thirds = 4./3.;
  
  if (!spin_polarized_) {
      od.energy = - 2.0 * factor_ * id.a.rho * id.a.rho_13;
      if (compute_potential_) {
          od.df_drho_a = -four_thirds * factor_ * id.a.rho_13;
          od.df_drho_b = od.df_drho_a;
              }
    }
  else {
      double rhoa43 = id.a.rho * id.a.rho_13;
      double rhob43 = id.b.rho * id.b.rho_13;
      od.energy = - factor_ * (rhoa43 + rhob43);
      if (compute_potential_) {
          od.df_drho_a = -four_thirds * factor_ * id.a.rho_13;
          od.df_drho_b = -four_thirds * factor_ * id.b.rho_13;
              }
    }
}

void
XalphaFunctional::print(ostream& o) const
{
  o
    << indent << scprintf("XalphaFunctional: alpha = %12.8f", alpha_) << endl;
}

/////////////////////////////////////////////////////////////////////////////
// Becke88XFunctional

static ClassDesc Becke88XFunctional_cd(
  typeid(Becke88XFunctional),"Becke88XFunctional",1,"public DenFunctional",
  0, create, create);

Becke88XFunctional::Becke88XFunctional(StateIn& s):
  SavableState(s),
  DenFunctional(s)
{
  s.get(beta_);
  beta6_ = 6. * beta_;
}

Becke88XFunctional::Becke88XFunctional()
{
  beta_ = 0.0042;
  beta6_ = 6. * beta_;
}

Becke88XFunctional::Becke88XFunctional(const Ref& keyval):
  DenFunctional(keyval)
{
  beta_ = keyval->doublevalue("beta", KeyValValuedouble(0.0042));
  beta6_ = 6. * beta_;
}

Becke88XFunctional::~Becke88XFunctional()
{
}

void
Becke88XFunctional::save_data_state(StateOut& s)
{
  DenFunctional::save_data_state(s);
  s.put(beta_);
}

int
Becke88XFunctional::need_density_gradient()
{
  return 1;
}

// Becke's exchange
// From:  C.W. Murray et al.  Mol. Phys. Vol 78  pp 997-1014 (1993)
// originally coded by Mike Colvin
void
Becke88XFunctional::point(const PointInputData &id,
                         PointOutputData &od)
{
  od.zero();
  // Preset terms from Murray's paper
  const double beta = beta_;
  const double beta6 = beta6_;

  // const double beta6=0.0252;

  // Use simplified formula
  double rho_a_13 = pow(id.a.rho,(1./3.));
  double rho_a_43 = id.a.rho*rho_a_13;
  double xa, xa2, ga_denom, ga_denom2;
  if (id.a.rho > MIN_DENSITY) {
    xa = sqrt(id.a.gamma)/rho_a_43;
    xa2 = xa*xa;
    ga_denom = 1/(1.+beta6*xa*asinh(xa));
    ga_denom2 = ga_denom*ga_denom;
    }
  else {
    xa = xa2 = 0.;
    ga_denom = ga_denom2 = 1.;
    }
  double Fa = sqrt(1.+xa2);
  double Ha = 1. - 6.*beta*xa2/Fa;
  double ex;
  if (id.a.rho > MIN_DENSITY) ex = -rho_a_43*beta*xa2*ga_denom;
  else ex = 0.;
 
  if (compute_potential_) {
      if (id.a.rho > MIN_DENSITY) {
        od.df_drho_a = 4./3. * beta * rho_a_13 * xa2 * ga_denom2 * Ha;
        od.df_dgamma_aa = -beta * ga_denom / (2.*rho_a_43) * (1. + ga_denom*Ha);
        }
      else od.df_drho_a = od.df_dgamma_aa = 0.;
      od.df_drho_b=od.df_drho_a;
      od.df_dgamma_bb=od.df_dgamma_aa;
         }

  if (spin_polarized_) {
      double rho_b_13 = pow(id.b.rho,(1./3.));
      double rho_b_43 = id.b.rho*rho_b_13;
      double xb, xb2, gb_denom, gb_denom2;
      if (id.b.rho > MIN_DENSITY) {
        xb = sqrt(id.b.gamma)/rho_b_43;
        xb2 = xb*xb;
        gb_denom = 1./(1.+beta6*xb*asinh(xb));
        gb_denom2 = gb_denom*gb_denom;
        }
      else {
        xb = xb2 = 0.;
        gb_denom = gb_denom2 = 1.;
        }
      double Fb = sqrt(1.+xb2);
      double Hb = 1. - 6.*beta*xb2/Fb;   
      ex += -rho_b_43*beta*xb2*gb_denom;

      if (compute_potential_) {
        if (id.b.rho > MIN_DENSITY) {
          od.df_drho_b = 4./3. * beta * rho_b_13 * xb2 * gb_denom2 * Hb;
          od.df_dgamma_bb = -beta / (2.*rho_b_43) * (gb_denom + gb_denom2*Hb);        
          }
        else od.df_drho_b = od.df_dgamma_bb = 0.;
      }
    }
  else ex += ex;

  od.energy = ex;
}


/////////////////////////////////////////////////////////////////////////////
// LYPCFunctional
// Coded by Matt Leininger

static ClassDesc LYPCFunctional_cd(
  typeid(LYPCFunctional),"LYPCFunctional",1,"public DenFunctional",
  0, create, create);

LYPCFunctional::LYPCFunctional(StateIn& s):
  SavableState(s),
  DenFunctional(s)
{
  s.get(a_);
  s.get(b_);
  s.get(c_);
  s.get(d_);
}

LYPCFunctional::LYPCFunctional()
{
  init_constants();
}

LYPCFunctional::LYPCFunctional(const Ref& keyval):
  DenFunctional(keyval)
{
  init_constants();
  a_ = keyval->doublevalue("a", KeyValValuedouble(a_));
  b_ = keyval->doublevalue("b", KeyValValuedouble(b_));
  c_ = keyval->doublevalue("c", KeyValValuedouble(c_));
  d_ = keyval->doublevalue("d", KeyValValuedouble(d_));
}

LYPCFunctional::~LYPCFunctional()
{
}

void
LYPCFunctional::save_data_state(StateOut& s)
{
  DenFunctional::save_data_state(s);
  s.put(a_);
  s.put(b_);
  s.put(c_);
  s.put(d_);
}

void
LYPCFunctional::init_constants()
{
  a_ = 0.04918;
  b_ = 0.132;
  c_ = 0.2533;
  d_ = 0.349;
}

int
LYPCFunctional::need_density_gradient()
{
  return 1;
}

// Lee-Yang-Parr correlation
// From: Burkhard Miehlich, et al.  Chem Phys. Lett. Vol. 157 pp200-206 (1989)
// Original LYP paper Phys. Rev. B Vol. 37 pp785-789 (1988)
// originally coded by Mike Colvin
// potential terms added by Matt Leininger
void
LYPCFunctional::point(const PointInputData &id,
                     PointOutputData &od)
{
  od.zero();
  double ec;

  // Precalculate terms for efficiency
  double dens=id.a.rho+id.b.rho;
  double dens2=dens*dens;
  // double grad=id.a.gamma+id.b.gamma;
  // double grad=sqrt( pow(id.a.del_rho[0]+id.b.del_rho[0],2.) 
  //                + pow(id.a.del_rho[1]+id.b.del_rho[1],2.) 
  //                  + pow(id.a.del_rho[2]+id.b.del_rho[2],2.) );
  // double grad2=grad*grad;
  double dens1_3=pow(dens,-1./3.);

  // Precalculate terms defined in Miehlich's paper
  const double a = a_;
  const double b = b_;
  const double c = c_;
  const double d = d_;
  double omega=exp(-c*dens1_3)/(1.+d*dens1_3)*pow(dens,-11./3.);
  double delta=c*dens1_3+d*dens1_3/(1.+d*dens1_3);
  double cf=0.3*pow(3.* M_PI*M_PI,2./3.);
  double denom = 1.+d*dens1_3;
  
  double dens_a2=id.a.rho*id.a.rho;
  double dens_b2=id.b.rho*id.b.rho;
  double dens_ab=id.a.rho*id.b.rho;
  double grad_a2=id.a.gamma;
  double grad_b2=id.b.gamma;
  double grad_ab=id.gamma_ab;

  double eflyp_1 = -4.*a*dens_ab/(dens*denom);
  double intermediate_1 = pow(2.,2./3.)*144.*cf*(pow(id.a.rho,8./3.)+pow(id.b.rho,8./3.))
           + (47.-7.*delta)*(grad_a2+grad_b2+2.*grad_ab)-(45.-delta)*(grad_a2+grad_b2)
           + 2.*(11.-delta)/dens*(id.a.rho*grad_a2+id.b.rho*grad_b2); 
  double intermediate_2 = -4./3.*dens2*grad_ab - (dens_a2*grad_b2+dens_b2*grad_a2);
  double intermediate_3 = dens_ab/18.* intermediate_1 + intermediate_2;  
  double eflyp_2 = -omega*a*b*intermediate_3; 
  ec = eflyp_1 + eflyp_2;
  od.energy = ec;
 
    if (compute_potential_) {
       double dens4_3 = pow(dens,-4./3.);
       double expo = exp(-c*dens1_3);
       double ddelta_drho_a = 1./3* (d*d*dens4_3*dens1_3/(denom*denom)
                                     - delta/dens);
       double domega_drho_a = -1./3.*omega*dens4_3*(11./dens1_3 - c - d/denom);
       double df1_drho_a;
       df1_drho_a = -4.*a*id.b.rho/(dens*denom) *
                    (id.a.rho/3.*d*dens4_3/denom + 1. - id.a.rho/dens);
       // if (id.a.rho > MIN_DENSITY) 
       //  df1_drho_a = -4.*a*dens_ab/(dens*denom)
       //                  * (1./3.*d*dens4_3/denom + 1/id.a.rho - 1./dens); 
       // else df1_drho_a = 0.;
       double df2_drho_a = -domega_drho_a*a*b*intermediate_3 
                  - omega*a*b*( id.b.rho/18.* intermediate_1
                  + dens_ab/18.*(144.*pow(2.,2./3.)*cf*8./3.*pow(id.a.rho,5./3.)
                  +  2.*(11.-delta)*grad_a2/dens 
                  - 2./dens*ddelta_drho_a*(id.a.rho*grad_a2 + id.b.rho*grad_b2) 
                  - 2.*(11.-delta)/dens2*(id.a.rho*grad_a2 + id.b.rho*grad_b2) 
                  - 7.*ddelta_drho_a*(grad_a2+grad_b2+2.*grad_ab)
                  + ddelta_drho_a*(grad_a2+grad_b2) )  
                  - 8./3.*dens*grad_ab - 2.*id.a.rho*grad_b2 );
        
       od.df_drho_a = df1_drho_a + df2_drho_a;
       
       od.df_dgamma_aa = -omega*a*b  
                * (dens_ab/9.*(1.-3.*delta + id.a.rho*(11.-delta)/dens) - dens_b2);
       od.df_dgamma_ab = -omega*a*b*(dens_ab/9.*(47.-7.*delta) - 4./3.*dens2);
       od.df_drho_b = od.df_drho_a;
       od.df_dgamma_bb = od.df_dgamma_aa;
       if (spin_polarized_) {
          double ddelta_drho_b = ddelta_drho_a;
          double domega_drho_b = domega_drho_a;
          double df1_drho_b;
          df1_drho_b = -4.*a*id.a.rho/(dens*denom) *
                       (id.b.rho/3.*d*dens4_3/denom + 1. - id.b.rho/dens);
          //if (id.b.rho > MIN_DENSITY)
          //  df1_drho_b = -4.*a*dens_ab/(dens*denom)
          //                  * (1./3.*d*dens4_3/denom + 1./id.b.rho - 1./dens);
          //else df1_drho_b = 0.;
          double df2_drho_b = -domega_drho_b*a*b*intermediate_3 
                  - omega*a*b*( id.a.rho/18.* intermediate_1 
                  + dens_ab/18.*(144.*pow(2.,2./3.)*cf*8./3.*pow(id.b.rho,5./3.)
                  +  2.*(11.-delta)*grad_b2/dens
                  - 2./dens*ddelta_drho_b*(id.a.rho*grad_a2 + id.b.rho*grad_b2)
                  - 2.*(11.-delta)/dens2*(id.a.rho*grad_a2 + id.b.rho*grad_b2)
                  - 7.*ddelta_drho_b*(grad_a2+grad_b2+2.*grad_ab)
                  + ddelta_drho_b*(grad_a2+grad_b2) )
                  - 8./3.*dens*grad_ab - 2.*id.b.rho*grad_a2 );
          od.df_drho_b = df1_drho_b + df2_drho_b;
          od.df_dgamma_bb = -omega*a*b
                   * (dens_ab/9.*(1.-3.*delta + id.b.rho*(11.-delta)/dens) - dens_a2);
       }
    }

}

/////////////////////////////////////////////////////////////////////////////
// Perdew 1986 (P86) Correlation Functional
// J. P. Perdew, PRB, 33, 8822, 1986.
// C. W. Murray, N. C. Handy and G. J. Laming, Mol. Phys., 78, 997, 1993.
// 
// Coded by Matt Leininger

static ClassDesc P86CFunctional_cd(
  typeid(P86CFunctional),"P86CFunctional",1,"public DenFunctional",
  0, create, create);

P86CFunctional::P86CFunctional(StateIn& s):
  SavableState(s),
  DenFunctional(s)
{
  s.get(a_);
  s.get(C1_);
  s.get(C2_);
  s.get(C3_);
  s.get(C4_);
  s.get(C5_);
  s.get(C6_);
  s.get(C7_);
}

P86CFunctional::P86CFunctional()
{
  init_constants();
}

P86CFunctional::P86CFunctional(const Ref& keyval):
  DenFunctional(keyval)
{
  init_constants();
  a_ = keyval->doublevalue("a", KeyValValuedouble(a_));
  C1_ = keyval->doublevalue("C1", KeyValValuedouble(C1_));
  C2_ = keyval->doublevalue("C2", KeyValValuedouble(C2_));
  C3_ = keyval->doublevalue("C3", KeyValValuedouble(C3_));
  C4_ = keyval->doublevalue("C4", KeyValValuedouble(C4_));
  C5_ = keyval->doublevalue("C5", KeyValValuedouble(C5_));
  C6_ = keyval->doublevalue("C6", KeyValValuedouble(C6_));
  C7_ = keyval->doublevalue("C7", KeyValValuedouble(C7_));
}

P86CFunctional::~P86CFunctional()
{
}

void
P86CFunctional::save_data_state(StateOut& s)
{
  DenFunctional::save_data_state(s);
  s.put(a_);
  s.put(C1_);
  s.put(C2_);
  s.put(C3_);
  s.put(C4_);
  s.put(C5_);
  s.put(C6_);
  s.put(C7_);
}

void
P86CFunctional::init_constants()
{
  a_ = 1.745*0.11;
  C1_ = 0.001667;
  C2_ = 0.002568;
  C3_ = 0.023266;
  C4_ = 7.389e-6;
  C5_ = 8.723;
  C6_ = 0.472;
  C7_ = 1e4*C4_;
}

int
P86CFunctional::need_density_gradient()
{
  return 1;
}

void
P86CFunctional::point(const PointInputData &id,
                         PointOutputData &od)
{
  od.zero();
  // Precalculate terms for efficiency
  double rho = id.a.rho + id.b.rho;
  double rho76 = pow(rho, (7./6.));
  double rho43 = pow(rho, (4./3.));
  double rho13 = pow(rho, (1./3.));
  double rho16 = pow(rho, (1./6.));
  double rs = pow( (3./(4.*M_PI*rho)), (1./3.));
  double rs2 = rs*rs;
  double rs3 = rs2*rs;
  double zeta = (id.a.rho - id.b.rho)/rho;
  double fzeta = pow(2.,(1./3.)) *
                sqrt( pow(((1.+zeta)/2.),(5./3.)) + pow(((1.-zeta)/2.),(5./3.)) );
  double C_infin = C1_ + C2_;
  double numer = C2_ + C3_*rs + C4_*rs2;
  double denom = 1.+C5_*rs+C6_*rs2+C7_*rs3;
  double C_rho = C1_ + numer/denom;
  double gamma_aa = id.a.gamma;
  double gamma_bb = id.b.gamma;
  double gamma_ab = id.gamma_ab;
  double gamma_total = sqrt(gamma_aa + gamma_bb + 2.*gamma_ab);
  double gamma_total2 = gamma_total*gamma_total;
  double Phi = a_ * C_infin * gamma_total / (C_rho * rho76);
  double fp86 = exp(-Phi) * C_rho * gamma_total2 / (fzeta*rho43);
  if (rho < MIN_DENSITY) fp86 = 0.;    
  od.energy = fp86;

  if (compute_potential_) {
      double drs_drhoa = -rs/(3.*rho);
      double dCrho_drhoa = drs_drhoa/denom *
                           (C3_+2.*C4_*rs - numer/denom * (C5_+2.*C6_*rs+3.*C7_*rs2));
      double dCrho_drhob = dCrho_drhoa;
      double dzeta_drhoa = 1./rho * (1.-zeta);
      double dzeta_drhob = 1./rho * (-1.-zeta);
      double dPhi_drhoa = -Phi/(C_rho*rho76)*(dCrho_drhoa*rho76 + C_rho*(7./6.)*rho16);
      double dPhi_drhob = dPhi_drhoa;
      double dfzeta_drhoa = pow(2., (-1./3.))*1./fzeta *
      (5./3. * pow(((1.+zeta)/2.), (2./3.))*0.5*dzeta_drhoa
       + 5./3.*pow(((1.-zeta)/2.), (2./3.))*-0.5*dzeta_drhoa);
      double dfzeta_drhob = pow(2., (-1./3.))*1./fzeta *
      (5./3. * pow(((1.+zeta)/2.), (2./3.))*0.5*dzeta_drhob
       + 5./3.*pow(((1.-zeta)/2.), (2./3.))*-0.5*dzeta_drhob);
      double dfp86_drhoa = fp86/C_rho*(-dPhi_drhoa*C_rho + dCrho_drhoa)
      - fp86/(fzeta*rho43)*(dfzeta_drhoa*rho43 + fzeta*(4./3.)*rho13);
      double dfp86_drhob = fp86/C_rho*(-dPhi_drhob*C_rho + dCrho_drhob)
      - fp86/(fzeta*rho43)*(dfzeta_drhob*rho43 + fzeta*(4./3.)*rho13);
      if (rho < MIN_DENSITY) dfp86_drhoa = dfp86_drhob = 0.;
      od.df_drho_a = dfp86_drhoa;
      od.df_drho_b = dfp86_drhob;

      // gamma part of potential
      // double dPhi_dgamma_aa = Phi/(2.*gamma_total2);
      // double dPhi_dgamma_bb = dPhi_dgamma_aa;
      // double dfp86_dgamma_aa = fp86*(1./gamma_total2 - dPhi_dgamma_aa);
      double prefactor = exp(-Phi)*C_rho/( fzeta*rho43 );
      double dfp86_dgamma_aa = prefactor * (1.-Phi/2.);
      double dfp86_dgamma_bb = dfp86_dgamma_aa;
      if (rho < MIN_DENSITY) dfp86_dgamma_aa = dfp86_dgamma_bb = 0.;
      od.df_dgamma_aa = dfp86_dgamma_aa;
      od.df_dgamma_bb = dfp86_dgamma_bb;

      // double dPhi_dgamma_ab = 2.*dPhi_dgamma_aa;
      // double dfp86_dgamma_ab = fp86*(2./gamma_total2 - dPhi_dgamma_ab);
      double dfp86_dgamma_ab = prefactor * (2.-Phi);
      if (rho < MIN_DENSITY) dfp86_dgamma_ab= 0.;
      od.df_dgamma_ab = dfp86_dgamma_ab;

   }   
}


/////////////////////////////////////////////////////////////////////////////
// Perdew 1986 (P86) Correlation Functional
// J. P. Perdew, PRB, 33, 8822, 1986.
// C. W. Murray, N. C. Handy and G. J. Laming, Mol. Phys., 78, 997, 1993.
// 
// Coded by Matt Leininger

static ClassDesc NewP86CFunctional_cd(
  typeid(NewP86CFunctional),"NewP86CFunctional",1,"public DenFunctional",
  0, create, create);

NewP86CFunctional::NewP86CFunctional(StateIn& s):
  SavableState(s),
  DenFunctional(s)
{
  s.get(a_);
  s.get(C1_);
  s.get(C2_);
  s.get(C3_);
  s.get(C4_);
  s.get(C5_);
  s.get(C6_);
  s.get(C7_);
}

NewP86CFunctional::NewP86CFunctional()
{
  init_constants();
}

NewP86CFunctional::NewP86CFunctional(const Ref& keyval):
  DenFunctional(keyval)
{
  init_constants();
  a_ = keyval->doublevalue("a", KeyValValuedouble(a_));
  C1_ = keyval->doublevalue("C1", KeyValValuedouble(C1_));
  C2_ = keyval->doublevalue("C2", KeyValValuedouble(C2_));
  C3_ = keyval->doublevalue("C3", KeyValValuedouble(C3_));
  C4_ = keyval->doublevalue("C4", KeyValValuedouble(C4_));
  C5_ = keyval->doublevalue("C5", KeyValValuedouble(C5_));
  C6_ = keyval->doublevalue("C6", KeyValValuedouble(C6_));
  C7_ = keyval->doublevalue("C7", KeyValValuedouble(C7_));
}

NewP86CFunctional::~NewP86CFunctional()
{
}

void
NewP86CFunctional::save_data_state(StateOut& s)
{
  DenFunctional::save_data_state(s);
  s.put(a_);
  s.put(C1_);
  s.put(C2_);
  s.put(C3_);
  s.put(C4_);
  s.put(C5_);
  s.put(C6_);
  s.put(C7_);
}

void
NewP86CFunctional::init_constants()
{
  a_ = 1.745*0.11;
  C1_ = 0.001667;
  C2_ = 0.002568;
  C3_ = 0.023266;
  C4_ = 7.389e-6;
  C5_ = 8.723;
  C6_ = 0.472;
  C7_ = 1e4*C4_;
}

int
NewP86CFunctional::need_density_gradient()
{
  return 1;
}

double
NewP86CFunctional::rho_deriv(double rho_a, double rho_b, double mdr)
{
  double ra0,ra1,ra2,ra3,ra4,ra5,ra6,ra7,ra8,ra9,ra10,ra11,ra12,ra13,ra14,
      ra15,ra16,ra17,ra18,ra19,ra20;
  double c_infin, c_1, c_2, c_3, c_4, c_5, c_6, c_7;
  
  c_infin = C1_ + C2_;
  c_1 = C1_; c_2 = C2_; c_3 = C3_; c_4 = C4_; c_5 = C5_; c_6 = C6_; c_7 = C7_;
 
  ra0 = pow(mdr,2.0);
  ra1 = rho_b+rho_a;
  ra2 = 1/pow(ra1,1.3333333333333333);
  ra3 = -(1.0*rho_b)+rho_a;
  ra4 = 1/ra1;
//  ra4 = 1/pow(ra1,1.0);
  ra5 = -(1.0*ra3*ra4)+1.0;
  ra6 = ra3*ra4+1.0;
  ra7 = 0.3149802624737183*pow(ra6,1.6666666666666667)+
        0.3149802624737183*pow(ra5,1.6666666666666667);
  ra8 = 1/pow(ra7,0.5);
  ra9 = 1/(ra1*ra1);
  ra10 = 1/pow(ra1,1.6666666666666667);
  ra11 = 1/pow(ra1,0.66666666666666663);
  ra12 = 1/pow(ra1,0.33333333333333331);
  ra13 = 0.62035049089940009*c_3*ra12+0.38483473155912662*c_4*ra11+c_2;
  ra14 = 0.62035049089940009*c_5*ra12+0.38483473155912662*c_6*ra11
        +0.238732414637843*c_7*ra4+1.0;
  ra15 = 1/ra14;
  ra16 = (-(0.20678349696646667*c_3*ra2)-(0.25655648770608441*c_4*ra10))*ra15-
         ((1.0*(-(0.20678349696646667*c_5*ra2)-(0.25655648770608441*c_6*ra10)-
                (0.238732414637843*c_7*ra9))*ra13)/pow(ra14,2.0));
  ra17 = 1/pow(ra1,1.1666666666666667);
  ra18 = ra13*ra15+c_1;
  ra19 = 1/ra18;
  ra20 = exp(-1.0*a_*c_infin*mdr*ra17*ra19);
  double dp86c_drho_a = 0.79370052598409979*ra0*ra2*ra8*ra18*
                        ((1.1666666666666667*a_*c_infin*mdr*ra19)/pow(ra1,2.1666666666666665)
                         +(a_*c_infin*mdr*ra17*ra16)/ra18*ra18)*
                        ra20-((1.0582673679787997*ra0*ra8*ra18*ra20)/
                              pow(ra1,2.3333333333333335))-
        ((0.3968502629920499*ra0*ra2*(0.52496710412286385*(ra4-(1.0*ra3*ra9))*
        pow(ra6,0.66666666666666663)+0.52496710412286385*(-(1.0*ra4)+ra3*ra9)
       *pow(ra5,0.66666666666666663))*ra18*ra20)/pow(ra7,1.5))+
                        0.79370052598409979*ra0*ra2*ra8*ra16*ra20;

  return dp86c_drho_a;
}

double
NewP86CFunctional::gab_deriv(double rho_a, double rho_b, double mdr)
{
  double c_infin, c_1, c_2, c_3, c_4, c_5, c_6, c_7;
  
  c_infin = C1_ + C2_;
  c_1 = C1_; c_2 = C2_; c_3 = C3_; c_4 = C4_; c_5 = C5_; c_6 = C6_; c_7 = C7_;

  double g0,g1,g2,g3,g4,g5,g6,g7;
  g0 = rho_b+rho_a;
  g1 = -(1.0*rho_b)+rho_a;
  g2 = 1/g0;
  g3 = 1/pow(0.3149802624737183*pow(g1*g2+1.0,1.6666666666666667
      )+0.3149802624737183*pow(-(1.0*g1*g2)+1.0,
                               1.6666666666666667),0.5);
  g4 = 1/pow(g0,0.66666666666666663);
  g5 = 1/pow(g0,0.33333333333333331);
  g6 = (0.62035049089940009*c_3*g5+0.38483473155912662*c_4*g4+c_2)
      /pow(0.62035049089940009*c_5*g5+0.38483473155912662*c_6*g4+
           0.238732414637843*c_7*g2+1.0,1.0)+c_1;
  g7 = exp(-1.0*a_*c_infin*mdr*1.0/pow(g0,1.1666666666666667)*1.0/g6);
  double dp86c_dmdr = (1.5874010519681996*mdr*g3*g6*g7)/pow(g0,1.3333333333333333)
                     -((0.79370052598409979*a_*c_infin*pow(mdr,2.0)*g3*g7)/pow(g0,2.5));

  return dp86c_dmdr/mdr;
}

void
NewP86CFunctional::point(const PointInputData &id,
                         PointOutputData &od)
{
  od.zero();

  // Precalculate terms for efficiency
  double rho = id.a.rho + id.b.rho;
  double rs = pow( (3./(4.*M_PI*rho)), (1./3.));
  double zet = (id.a.rho - id.b.rho)/rho;
  double c_infin = C1_ + C2_;
  double gamma_aa = id.a.gamma;
  double gamma_bb = id.b.gamma;
  double gamma_ab = id.gamma_ab;
  double mdr = sqrt(gamma_aa + gamma_bb + 2.*gamma_ab);

  double e0 = 1/pow(rho,0.66666666666666663);
  double e1 = 1/pow(rho,0.33333333333333331);
  double e2 = (0.62035049089940009*C3_*e1+0.38483473155912662*C4_*e0+C2_)
     /(0.62035049089940009*C5_*e1+0.38483473155912662*C6_*e0+(
         0.238732414637843*C7_)/rho+1.0)+C1_;
  double fp86 = (0.79370052598409979*pow(mdr,2.0)*e2)*exp(-1.0*a_*
     c_infin*mdr*1.0/e2*1.0/pow(rho,1.1666666666666667)
     )/pow(rho,1.3333333333333333)/pow(0.3149802624737183*pow(zet+
     1.0,1.6666666666666667)+0.3149802624737183*pow(-(1.0*zet)+
     1.0,1.6666666666666667),0.5);
  od.energy += fp86;

  if (compute_potential_) {
      double dfp86_drhoa = rho_deriv(id.a.rho, id.b.rho, mdr);
      double dfp86_drhob = rho_deriv(id.b.rho, id.a.rho, mdr);
      double dfp86_dgab = gab_deriv(id.a.rho, id.b.rho, mdr);
      
      od.df_drho_a += dfp86_drhoa;
      od.df_drho_b += dfp86_drhob;
      od.df_dgamma_ab += dfp86_dgab;
      od.df_dgamma_aa += 0.5*od.df_dgamma_ab;
      od.df_dgamma_bb += 0.5*od.df_dgamma_ab;
   }   
  
}

/////////////////////////////////////////////////////////////////////////////
// PBECFunctional

static ClassDesc PBECFunctional_cd(
  typeid(PBECFunctional),"PBECFunctional",1,"public DenFunctional",
  0, create, create);

PBECFunctional::PBECFunctional(StateIn& s):
  SavableState(s),
  DenFunctional(s)
{
  local_ << SavableState::restore_state(s);
  s.get(gamma);
  s.get(beta);
}

PBECFunctional::PBECFunctional()
{
  local_ = new PW92LCFunctional;
  local_->set_compute_potential(1);

  init_constants();
}

PBECFunctional::PBECFunctional(const Ref& keyval):
  DenFunctional(keyval)
{
  local_ << keyval->describedclassvalue("local");
  if (local_.null()) local_ = new PW92LCFunctional;
  local_->set_compute_potential(1);

  init_constants();
  gamma = keyval->doublevalue("gamma", KeyValValuedouble(gamma));
  beta  = keyval->doublevalue("beta", KeyValValuedouble(beta));
}

void
PBECFunctional::init_constants()
{
  // in paper
  // gamma = 0.031091
  // beta  = 0.066725
  // in PBE.f:
  gamma = 0.03109069086965489503494086371273;
  beta  = 0.06672455060314922;
}

PBECFunctional::~PBECFunctional()
{
}

void
PBECFunctional::save_data_state(StateOut& s)
{
  DenFunctional::save_data_state(s);
  SavableState::save_state(local_.pointer(),s);
  s.put(gamma);
  s.put(beta);
}

int
PBECFunctional::need_density_gradient()
{
  return 1;
}

void
PBECFunctional::set_spin_polarized(int a)
{
  spin_polarized_ = a;
  local_->set_spin_polarized(a);
}

double
PBECFunctional::rho_deriv(double rho_a, double rho_b, double mdr,
                          double ec_local, double ec_local_dra)
{
  if (mdr < MIN_SQRTGAMMA) {
      return 0;
    }

  if (rho_b < MIN_DENSITY) {
#define Log(x) log(x)
#define Power(x,y) pow(x,y)
#define Pi M_PI
#define E M_E
      double ec = ec_local;
      double decdrhoa = ec_local_dra;
      double rhoa = rho_a;
      double result =
   (gamma*((-2*beta*Power(mdr,2)*Power(Pi,0.3333333333333333)*rhoa*
           (Power(beta,2)*decdrhoa*Power(E,(4*ec)/gamma)*Power(mdr,4)*
              Power(Pi,0.6666666666666666)*
              (Power(6,0.6666666666666666)*beta*Power(E,(2*ec)/gamma)*
                 Power(mdr,2)*Power(Pi,0.3333333333333333) - 
                96*(-1 + Power(E,(2*ec)/gamma))*gamma*
                 Power(rhoa,2.3333333333333335)) + 
             896*Power(6,0.3333333333333333)*
              Power(-1 + Power(E,(2*ec)/gamma),3)*Power(gamma,3)*
              Power(rhoa,3.6666666666666665)*
              (-(beta*Power(E,(2*ec)/gamma)*Power(mdr,2)*
                   Power(Pi,0.3333333333333333)) + 
                4*Power(6,0.3333333333333333)*(-1 + Power(E,(2*ec)/gamma))*
                 gamma*Power(rhoa,2.3333333333333335))))/
         (gamma*(Power(6,0.3333333333333333)*Power(beta,2)*
              Power(E,(2*ec)/gamma)*Power(mdr,4)*Power(Pi,0.6666666666666666)\
              - 8*Power(6,0.6666666666666666)*beta*
              (-1 + Power(E,(2*ec)/gamma))*gamma*Power(mdr,2)*
              Power(Pi,0.3333333333333333)*Power(rhoa,2.3333333333333335) + 
             384*Power(-1 + Power(E,(2*ec)/gamma),2)*Power(gamma,2)*
              Power(rhoa,4.666666666666667))*
           (Power(6,0.3333333333333333)*Power(beta,2)*Power(E,(4*ec)/gamma)*
              Power(mdr,4)*Power(Pi,0.6666666666666666) - 
             8*Power(6,0.6666666666666666)*beta*Power(E,(2*ec)/gamma)*
              (-1 + Power(E,(2*ec)/gamma))*gamma*Power(mdr,2)*
              Power(Pi,0.3333333333333333)*Power(rhoa,2.3333333333333335) + 
             384*Power(-1 + Power(E,(2*ec)/gamma),2)*Power(gamma,2)*
              Power(rhoa,4.666666666666667))) + 
        Log(1 + (beta*(-1 + Power(E,(2*ec)/gamma))*Power(mdr,2)*
             Power(Pi/6.,0.3333333333333333)*
             (Power(6,0.6666666666666666)*beta*Power(E,(2*ec)/gamma)*
                Power(mdr,2)*Power(Pi,0.3333333333333333) - 
               48*(-1 + Power(E,(2*ec)/gamma))*gamma*
                Power(rhoa,2.3333333333333335)))/
           (-(Power(6,0.3333333333333333)*Power(beta,2)*Power(E,(4*ec)/gamma)*
                Power(mdr,4)*Power(Pi,0.6666666666666666)) + 
             8*Power(6,0.6666666666666666)*beta*Power(E,(2*ec)/gamma)*
              (-1 + Power(E,(2*ec)/gamma))*gamma*Power(mdr,2)*
              Power(Pi,0.3333333333333333)*Power(rhoa,2.3333333333333335) - 
             384*Power(-1 + Power(E,(2*ec)/gamma),2)*Power(gamma,2)*
            Power(rhoa,4.666666666666667)))))/2.;
      return result;
    }
  if (rho_a < MIN_DENSITY) {
      // df_drho_a diverges for this case
      return 0.0;
    }

  double ra0,ra1,ra2,ra3,ra4,ra5,ra6,ra7,ra8,ra9,ra10,ra11,ra12,ra13,ra14,
      ra15,ra16,ra17,ra18,ra19,ra20,ra21,ra22,ra23,ra24,ra25,ra26,ra27,ra28,
      ra29,ra30,ra31,ra32,ra33,ra34,ra35;
  double dpbec_drho_a;

  ra0 = rho_b+rho_a;
  ra1 = -(1.0*rho_b)+rho_a;
  ra2 = 1/pow(ra0,2.0);
  ra3 = 1/pow(ra0,1.0);
  ra4 = -(1.0*ra1*ra3)+1.0;
  ra5 = ra1*ra3+1.0;
  ra6 = (0.66666666666666663*(ra3-(1.0*ra1*ra2)))/pow(ra5,
   0.33333333333333331)+(0.66666666666666663*(-(1.0*ra3)+ra1*ra2
   ))/pow(ra4,0.33333333333333331);
  ra7 = pow(ra5,0.66666666666666663)+pow(ra4,0.66666666666666663);
  ra8 = pow(ra7,2.0);
  ra9 = pow(mdr,2.0);
  ra10 = 1/pow(ra0,2.3333333333333335);
  ra11 = 1/ra8;
  ra12 = pow(ra7,3.0);
  ra13 = 1/ra12;
  ra14 = ec_local;
  ra15 = 1/pow(gamma,1.0);
  ra16 = 1/exp(8.0*ra13*ra14*ra15);
  ra17 = ra16-1.0;
  ra18 = 1/pow(ra17,1.0);
  ra19 = 0.25387282439081477*beta*ra9*ra10*ra11*ra18*ra15;
  ra20 = ra19+1.0;
  ra21 = pow(beta,2.0);
  ra22 = pow(mdr,4.0);
  ra23 = 1/pow(ra0,4.666666666666667);
  ra24 = 1/pow(ra7,4.0);
  ra25 = 1/pow(ra17,2.0);
  ra26 = 1/pow(gamma,2.0);
  ra27 = ra19+0.064451410964169495*ra21*ra22*ra23*ra24*ra25*ra26+
   1.0;
  ra28 = 1/pow(ra27,1.0);
  ra29 = 0.25387282439081477*beta*ra9*ra10*ra11*ra20*ra28*ra15+1.0
   ;
  ra30 = log(ra29);
  ra31 = 1/pow(ra0,3.3333333333333335);
  ra32 = -(0.50774564878162953*beta*ra9*ra10*ra6*ra13*ra18*ra15);
  ra33 = -(0.59236992357856788*beta*ra9*ra31*ra11*ra18*ra15);
  ra34 = -(8.0*ra13*ec_local_dra*ra15)+24.0*ra6*
   ra24*ra14*ra15;
  ra35 = -(0.25387282439081477*beta*ra9*ra10*ra11*ra25*ra16*ra34*
   ra15);
  dpbec_drho_a = (0.125*ra0*ra12*(-((0.25387282439081477*beta*ra9*
   ra10*ra11*ra20*(ra35+ra33+ra32-((0.12890282192833899*ra21*ra22*
   ra23*ra24*ra16*ra34*ra26)/pow(ra17,3.0))-((0.30077325116612436*
   ra21*ra22*ra24*ra25*ra26)/pow(ra0,5.666666666666667))-((
   0.25780564385667798*ra21*ra22*ra23*ra6*ra25*ra26)/pow(ra7,5.0))
   )*ra15)/pow(ra27,2.0))+0.25387282439081477*beta*ra9*ra10*ra11*
   ra28*(ra35+ra33+ra32)*ra15-(0.59236992357856788*beta*ra9*ra31*
   ra11*ra20*ra28*ra15)-(0.50774564878162953*beta*ra9*ra10*ra6*ra13*
   ra20*ra28*ra15))*gamma)/pow(ra29,1.0)+0.125*ra12*ra30*gamma+
   0.375*ra0*ra6*ra8*ra30*gamma;

  return dpbec_drho_a;
}

double
PBECFunctional::gab_deriv(double rho, double phi, double mdr, double ec_local)
{
  if (rho < MIN_DENSITY) return 0;

  if (mdr < MIN_SQRTGAMMA) {
      double result
          = (beta*phi*pow(M_PI/3.,1./3.))/(8.*pow(rho,4./3.));
      return result;
    }

  double g0,g1,g2,g3,g4,g5,g6,g7,g8,g9,g10,g11,g12,g13,g14,g15,g16;
  double dpbec_dmdr;
  g0 = pow(phi,3.0);
  g1 = pow(beta,2.0);
  g2 = pow(mdr,3.0);
  g3 = 1/pow(phi,4.0);
  g4 = 1/pow(rho,4.666666666666667);
  g5 = 1/pow(gamma,1.0);
  g6 = 1/exp(1.0*1.0/g0*ec_local*g5)-1.0;
  g7 = 1/pow(g6,1.0);
  g8 = 1/pow(g6,2.0);
  g9 = 1/pow(gamma,2.0);
  g10 = pow(mdr,2.0);
  g11 = 1/pow(phi,2.0);
  g12 = 1/pow(rho,2.3333333333333335);
  g13 = 0.063468206097703692*beta*g10*g11*g12*g7*g5;
  g14 = g13+0.0040282131852605934*g1*pow(mdr,4.0)*g3*g4*g8*g9+
   1.0;
  g15 = 1/pow(g14,1.0);
  g16 = g13+1.0;
  dpbec_dmdr = (g0*rho*(0.12693641219540738*beta*mdr*g11*g12*g16*g15
   *g5-((0.063468206097703692*beta*g10*g11*g12*(
   0.12693641219540738*beta*mdr*g11*g12*g7*g5+0.016112852741042374
   *g1*g2*g3*g4*g8*g9)*g16*g5)/pow(g14,2.0))+0.0080564263705211869
   *g1*g2*g3*g4*g7*g15*g9)*gamma)/pow(0.063468206097703692*beta*g10*
   g11*g12*g16*g15*g5+1.0,1.0);

  return dpbec_dmdr/mdr;
}

void
PBECFunctional::point(const PointInputData &id,
                         PointOutputData &od)
{
  double ec_local, dec_local_rs, dec_local_zeta;
  local_->point_lc(id, od, ec_local, dec_local_rs, dec_local_zeta); 
  double rho = id.a.rho+id.b.rho;
  double rho_13 = pow(rho, 1./3.);
  double rho_43 = rho*rho_13;
  double zeta = (id.a.rho - id.b.rho)/rho;
  double phi = 0.5*(pow(1+zeta, 2./3.)+pow(1-zeta, 2./3.));
  double mdr = sqrt(id.a.gamma + id.b.gamma + 2*id.gamma_ab);

  double pbec;

  double e0,e1,e2,e3,e4,e5,e6;
  e0 = pow(phi,3.0);
  e1 = pow(mdr,2.0);
  e2 = 1/pow(phi,2.0);
  e3 = 1/pow(rho,2.3333333333333335);
  e4 = 1/pow(gamma,1.0);
  e5 = 1/exp(1.0*1.0/e0*ec_local*e4)-1.0;
  e6 = (0.063468206097703692*beta*e1*e2*e3*e4)/pow(e5,1.0);
  pbec = e0*rho*log((0.063468206097703692*beta*e1*e2*e3*(e6+1.0)*
     e4)/pow(e6+(0.0040282131852605934*pow(beta,2.0)*pow(mdr,4.0))
     /pow(phi,4.0)/pow(rho,4.666666666666667)/pow(e5,2.0)/pow(
     gamma,2.0)+1.0,1.0)+1.0)*gamma;

  if (compute_potential_) {
      double drs_drho_a = -0.20678349696646667/rho_43; // == drs_drho_b
      double dzeta_drho_a = 0.;
      if (zeta < MAX_ZETA) dzeta_drho_a = 1./rho * ( 1. - zeta);
      double dzeta_drho_b = 0.;
      if (zeta > MIN_ZETA) dzeta_drho_b = 1./rho * (-1. - zeta);

      //double ec_local_dra = od.df_drho_a;
      //double ec_local_drb = od.df_drho_b;
      double ec_local_dra
          = dec_local_rs*drs_drho_a + dec_local_zeta*dzeta_drho_a;
      double ec_local_drb
          = dec_local_rs*drs_drho_a + dec_local_zeta*dzeta_drho_b;

      double df_drho_a = rho_deriv(id.a.rho, id.b.rho, mdr,
                                   ec_local, ec_local_dra);
      double df_drho_b = rho_deriv(id.b.rho, id.a.rho, mdr,
                                   ec_local, ec_local_drb);

      double df_dgab = gab_deriv(rho, phi, mdr, ec_local);

      od.df_drho_a += df_drho_a;
      od.df_drho_b += df_drho_b;
      od.df_dgamma_aa += 0.5*df_dgab;
      od.df_dgamma_bb += 0.5*df_dgab;
      od.df_dgamma_ab += df_dgab;
    }

  od.energy += pbec;

//   cout << scprintf("id.a.del_rho = %12.8f %12.8f %12.8f", id.a.del_rho[0],
//                    id.a.del_rho[1], id.a.del_rho[2])
//        << endl;
//   cout << scprintf("id.b.del_rho = %12.8f %12.8f %12.8f", id.b.del_rho[0],
//                    id.b.del_rho[1], id.b.del_rho[2])
//        << endl;
//   cout << "id.a.gamma = " << id.a.gamma << endl;
//   cout << "id.b.gamma = " << id.b.gamma << endl;
//   cout << "od.df_drho_a = " << od.df_drho_a << endl;
//   cout << "od.df_drho_b = " << od.df_drho_b << endl;
//   cout << "od.df_dgamma_aa = " << od.df_dgamma_aa << endl;
//   cout << "od.df_dgamma_ab = " << od.df_dgamma_ab << endl;
//   cout << "od.df_dgamma_bb = " << od.df_dgamma_bb << endl;
}

/////////////////////////////////////////////////////////////////////////////
// PW91CFunctional

static ClassDesc PW91CFunctional_cd(
  typeid(PW91CFunctional),"PW91CFunctional",1,"public DenFunctional",
  0, create, create);

PW91CFunctional::PW91CFunctional(StateIn& s):
  SavableState(s),
  DenFunctional(s)
{
  local_ << SavableState::restore_state(s);
  init_constants();
}

PW91CFunctional::PW91CFunctional()
{
  local_ = new PW92LCFunctional;
  local_->set_compute_potential(1);
  init_constants();
}

PW91CFunctional::PW91CFunctional(const Ref& keyval):
  DenFunctional(keyval)
{
  local_ << keyval->describedclassvalue("local");
  if (local_.null()) local_ = new PW92LCFunctional;
  local_->set_compute_potential(1);
  init_constants();
}

void
PW91CFunctional::init_constants()
{
  a = 23.266;
  b = 7.389e-3;
  c = 8.723;
  d = 0.472;
  alpha = 0.09;
  c_c0 = 0.004235;
  // c_x = -0.001667 in  Phys Rev B 46, p 6671, Perdew, et. al.
  // c_x as in PBE.f:
  c_x = -0.001667212;
}

PW91CFunctional::~PW91CFunctional()
{
}

void
PW91CFunctional::save_data_state(StateOut& s)
{
  DenFunctional::save_data_state(s);
  SavableState::save_state(local_.pointer(),s);
}

int
PW91CFunctional::need_density_gradient()
{
  return 1;
}

void
PW91CFunctional::set_spin_polarized(int a)
{
  spin_polarized_ = a;
  local_->set_spin_polarized(a);
}

double
PW91CFunctional::limit_df_drhoa(double rhoa, double mdr,
                                double ec, double decdrhoa)
{
  double result;
  // blame mathematica
  double v = 15.755920349483144;
  double cx = c_x;
  double cc0 = c_c0;
  double beta = v * cc0;
  double e2ec = Power(E,(2*alpha*ec)/Power(beta,2));
  double e4ec = e2ec * e2ec;
  double e8ec = e4ec * e4ec;
  double e25mdr2 = Power(E,-(25*Power(mdr,2))/
         (Power(6,0.6666666666666666)*Power(Pi,1.3333333333333333)*
          Power(rhoa,2.6666666666666665)));
  result =
   (Power(mdr,2)*Power(Pi/6.,0.3333333333333333)*
       (1750*Power(6,0.3333333333333333)*a*Power(Pi,0.6666666666666666) - 
         1750000*Power(6,0.3333333333333333)*c*cc0*
          Power(Pi,0.6666666666666666) - 
         2500000*Power(6,0.3333333333333333)*c*cx*
          Power(Pi,0.6666666666666666) + 
         (8988*Pi)/Power(1/rhoa,0.3333333333333333) - 
         (3500000*cc0*Pi)/Power(1/rhoa,0.3333333333333333) - 
         (5000000*cx*Pi)/Power(1/rhoa,0.3333333333333333) + 
         875*Power(6,0.6666666666666666)*b*Power(Pi,0.3333333333333333)*
          Power(1/rhoa,0.3333333333333333) - 
         875000*Power(6,0.6666666666666666)*cc0*d*
          Power(Pi,0.3333333333333333)*Power(1/rhoa,0.3333333333333333) - 
         1250000*Power(6,0.6666666666666666)*cx*d*
          Power(Pi,0.3333333333333333)*Power(1/rhoa,0.3333333333333333) - 
         26250000*b*cc0*Power(1/rhoa,0.6666666666666666) - 
         37500000*b*cx*Power(1/rhoa,0.6666666666666666))*v)
     *e25mdr2/(1.4e7*
       (2*Power(6,0.3333333333333333)*c*Power(Pi,0.6666666666666666) + 
         (4*Pi)/Power(1/rhoa,0.3333333333333333) + 
         Power(6,0.6666666666666666)*d*Power(Pi,0.3333333333333333)*
          Power(1/rhoa,0.3333333333333333) + 
         30*b*Power(1/rhoa,0.6666666666666666))*Power(rhoa,2.3333333333333335)
         );
  result +=
          rhoa*((Power(beta,2)*
          ((-2*alpha*(-(alpha*e4ec*Power(mdr,4)*
                     Power(Pi/6.,0.6666666666666666))/
                  (32.*beta*(-1 + e4ec)*Power(rhoa,4.666666666666667)) + 
                 (Power(mdr,2)*Power(Pi/6.,0.3333333333333333))/
                  (8.*Power(rhoa,2.3333333333333335)))*
               ((-7*Power(alpha,2)*e8ec*Power(mdr,4)*
                    Power(Pi/6.,0.6666666666666666))/
                  (24.*beta*Power(-1 + e4ec,2)*Power(rhoa,5.666666666666667))\
                  - (Power(alpha,3)*decdrhoa*e8ec*Power(mdr,4)*
                    Power(Pi/6.,0.6666666666666666))/
                  (2.*Power(beta,3)*Power(-1 + e4ec,3)*
                    Power(rhoa,4.666666666666667)) + 
                 (7*alpha*e4ec*Power(mdr,2)*Power(Pi/6.,0.3333333333333333))/
                  (12.*(-1 + e4ec)*Power(rhoa,3.3333333333333335)) + 
                 (Power(alpha,2)*decdrhoa*e4ec*Power(mdr,2)*
                    Power(Pi/6.,0.3333333333333333))/
                  (Power(beta,2)*Power(-1 + e4ec,2)*
                    Power(rhoa,2.3333333333333335))))/
             Power(beta + (Power(alpha,2)*e8ec*Power(mdr,4)*
                  Power(Pi/6.,0.6666666666666666))/
                (16.*beta*Power(-1 + e4ec,2)*Power(rhoa,4.666666666666667)) - 
               (alpha*e4ec*Power(mdr,2)*Power(Pi/6.,0.3333333333333333))/
                (4.*(-1 + e4ec)*Power(rhoa,2.3333333333333335)),2) + 
            (2*alpha*((7*alpha*e4ec*Power(mdr,4)*
                    Power(Pi/6.,0.6666666666666666))/
                  (48.*beta*(-1 + e4ec)*Power(rhoa,5.666666666666667)) + 
                 (Power(alpha,2)*decdrhoa*e4ec*Power(mdr,4)*
                    Power(Pi/6.,0.6666666666666666))/
                  (8.*Power(beta,3)*Power(-1 + e4ec,2)*
                    Power(rhoa,4.666666666666667)) - 
                 (7*Power(mdr,2)*Power(Pi/6.,0.3333333333333333))/
                  (24.*Power(rhoa,3.3333333333333335))))/
             (beta + (Power(alpha,2)*e8ec*Power(mdr,4)*
                  Power(Pi/6.,0.6666666666666666))/
                (16.*beta*Power(-1 + e4ec,2)*Power(rhoa,4.666666666666667)) - 
               (alpha*e4ec*Power(mdr,2)*Power(Pi/6.,0.3333333333333333))/
                (4.*(-1 + e4ec)*Power(rhoa,2.3333333333333335)))))/
        (4.*alpha*(1 + (2*alpha*
               (-(alpha*e4ec*Power(mdr,4)*Power(Pi/6.,0.6666666666666666))/
                  (32.*beta*(-1 + e4ec)*Power(rhoa,4.666666666666667)) + 
                 (Power(mdr,2)*Power(Pi/6.,0.3333333333333333))/
                  (8.*Power(rhoa,2.3333333333333335))))/
             (beta + (Power(alpha,2)*e8ec*Power(mdr,4)*
                  Power(Pi/6.,0.6666666666666666))/
                (16.*beta*Power(-1 + e4ec,2)*Power(rhoa,4.666666666666667)) - 
               (alpha*e4ec*Power(mdr,2)*Power(Pi/6.,0.3333333333333333))/
                (4.*(-1 + e4ec)*Power(rhoa,2.3333333333333335))))) + 
       (Power(mdr,4)*(1750*Power(6,0.3333333333333333)*a*
             Power(Pi,0.6666666666666666) - 
            1750000*Power(6,0.3333333333333333)*c*cc0*
             Power(Pi,0.6666666666666666) - 
            2500000*Power(6,0.3333333333333333)*c*cx*
             Power(Pi,0.6666666666666666) + 
            (8988*Pi)/Power(1/rhoa,0.3333333333333333) - 
            (3500000*cc0*Pi)/Power(1/rhoa,0.3333333333333333) - 
            (5000000*cx*Pi)/Power(1/rhoa,0.3333333333333333) + 
            875*Power(6,0.6666666666666666)*b*Power(Pi,0.3333333333333333)*
             Power(1/rhoa,0.3333333333333333) - 
            875000*Power(6,0.6666666666666666)*cc0*d*
             Power(Pi,0.3333333333333333)*Power(1/rhoa,0.3333333333333333) - 
            1250000*Power(6,0.6666666666666666)*cx*d*
             Power(Pi,0.3333333333333333)*Power(1/rhoa,0.3333333333333333) - 
            26250000*b*cc0*Power(1/rhoa,0.6666666666666666) - 
            37500000*b*cx*Power(1/rhoa,0.6666666666666666))*v)
        *e25mdr2/(1.26e6*Pi*
          (2*Power(6,0.3333333333333333)*c*Power(Pi,0.6666666666666666) + 
            (4*Pi)/Power(1/rhoa,0.3333333333333333) + 
            Power(6,0.6666666666666666)*d*Power(Pi,0.3333333333333333)*
             Power(1/rhoa,0.3333333333333333) + 
            30*b*Power(1/rhoa,0.6666666666666666))*Power(rhoa,6)) - 
       (Power(mdr,2)*Power(Pi/6.,0.3333333333333333)*
          (1750*Power(6,0.3333333333333333)*a*Power(Pi,0.6666666666666666) - 
            1750000*Power(6,0.3333333333333333)*c*cc0*
             Power(Pi,0.6666666666666666) - 
            2500000*Power(6,0.3333333333333333)*c*cx*
             Power(Pi,0.6666666666666666) + 
            (8988*Pi)/Power(1/rhoa,0.3333333333333333) - 
            (3500000*cc0*Pi)/Power(1/rhoa,0.3333333333333333) - 
            (5000000*cx*Pi)/Power(1/rhoa,0.3333333333333333) + 
            875*Power(6,0.6666666666666666)*b*Power(Pi,0.3333333333333333)*
             Power(1/rhoa,0.3333333333333333) - 
            875000*Power(6,0.6666666666666666)*cc0*d*
             Power(Pi,0.3333333333333333)*Power(1/rhoa,0.3333333333333333) - 
            1250000*Power(6,0.6666666666666666)*cx*d*
             Power(Pi,0.3333333333333333)*Power(1/rhoa,0.3333333333333333) - 
            26250000*b*cc0*Power(1/rhoa,0.6666666666666666) - 
            37500000*b*cx*Power(1/rhoa,0.6666666666666666))*v)*e25mdr2/
        (6.e6*
          (2*Power(6,0.3333333333333333)*c*Power(Pi,0.6666666666666666) + 
            (4*Pi)/Power(1/rhoa,0.3333333333333333) + 
            Power(6,0.6666666666666666)*d*Power(Pi,0.3333333333333333)*
             Power(1/rhoa,0.3333333333333333) + 
            30*b*Power(1/rhoa,0.6666666666666666))*
          Power(rhoa,3.3333333333333335)) + 
       (Power(mdr,2)*Power(Pi/6.,0.3333333333333333)*
          (1875*Power(6,0.6666666666666666)*Power(b,2)*
             Power(Pi,0.3333333333333333) - 
            (500*Power(6,0.3333333333333333)*a*Power(Pi,1.6666666666666667))/
             Power(1/rhoa,1.3333333333333333) + 
            (1284*Power(6,0.3333333333333333)*c*Power(Pi,1.6666666666666667))/
             Power(1/rhoa,1.3333333333333333) + 
            (57780*b*Pi)/Power(1/rhoa,0.6666666666666666) - 
            (750*b*c*Pi)/Power(1/rhoa,0.6666666666666666) + 
            (750*a*d*Pi)/Power(1/rhoa,0.6666666666666666) + 
            (7500*Power(6,0.3333333333333333)*a*b*
               Power(Pi,0.6666666666666666))/Power(1/rhoa,0.3333333333333333)\
             - 500*Power(6,0.6666666666666666)*b*Power(Pi,1.3333333333333333)*
             rhoa + 1284*Power(6,0.6666666666666666)*d*
             Power(Pi,1.3333333333333333)*rhoa)*v)*e25mdr2/
        (3.e6*
          Power(2*Power(6,0.3333333333333333)*c*
             Power(Pi,0.6666666666666666) + 
            (4*Pi)/Power(1/rhoa,0.3333333333333333) + 
            Power(6,0.6666666666666666)*d*Power(Pi,0.3333333333333333)*
             Power(1/rhoa,0.3333333333333333) + 
            30*b*Power(1/rhoa,0.6666666666666666),2)*
          Power(rhoa,4.333333333333333))) + 
    (Power(beta,2)*Log(1 + (2*alpha*
            (-(alpha*e4ec*Power(mdr,4)*Power(Pi/6.,0.6666666666666666))/
               (32.*beta*(-1 + e4ec)*Power(rhoa,4.666666666666667)) + 
              (Power(mdr,2)*Power(Pi/6.,0.3333333333333333))/
               (8.*Power(rhoa,2.3333333333333335))))/
          (beta + (Power(alpha,2)*e8ec*Power(mdr,4)*
               Power(Pi/6.,0.6666666666666666))/
             (16.*beta*Power(-1 + e4ec,2)*Power(rhoa,4.666666666666667)) - 
            (alpha*e4ec*Power(mdr,2)*Power(Pi/6.,0.3333333333333333))/
             (4.*(-1 + e4ec)*Power(rhoa,2.3333333333333335)))))/(4.*alpha)
          ;

  return result;
}

void
PW91CFunctional::point(const PointInputData &id, PointOutputData &od)
{
  double ec_local, dec_local_rs, dec_local_zeta;
  local_->point_lc(id, od, ec_local, dec_local_rs, dec_local_zeta); 
  double rho = id.a.rho+id.b.rho;
  double rho_13 = pow(rho, 1./3.);
  double rho_43 = rho*rho_13;
  double rs = 0.62035049089940009/rho_13;
  double z = (id.a.rho - id.b.rho)/rho;
  double gamma = sqrt(id.a.gamma + id.b.gamma + 2*id.gamma_ab);

  double pwc, dpwc_drs, dpwc_dg;

  if (rho < MIN_DENSITY) return;
  if (gamma < MIN_SQRTGAMMA) {
      if (!compute_potential_) return;

      double limit_dpwc_dgaa, limit_dpwc_dgab;

      double ga0;
      ga0 = 6.2337093539550051e7*b*c_x*pow(rs,7.0)+(6233709.3539550053
       *c_x*d-(4363.596547768504*b))*pow(rs,6.0)+(6233709.3539550053
       *c*c_x-(4363.596547768504*a))*pow(rs,5.0)+(6233709.3539550053
       *c_x-11205.715934669519)*pow(rs,4.0);
      limit_dpwc_dgaa = -((1.0*(1.4645918875615231*ga0*pow(z+1.0,
       0.66666666666666663)+1.4645918875615231*ga0*pow(-(1.0*z)+
       1.0,0.66666666666666663)))/pow(1.8929525610284735e7*b*pow(rs,
       3.0)+1892952.5610284733*d*pow(rs,2.0)+1892952.5610284733*c*
       rs+1892952.5610284733,1.0));

      double gab0;
      gab0 = 6.2337093539550051e7*b*c_x*pow(rs,7.0)+(
       6233709.3539550053*c_x*d-(4363.596547768504*b))*pow(rs,6.0)+(
       6233709.3539550053*c*c_x-(4363.596547768504*a))*pow(rs,5.0)+(
       6233709.3539550053*c_x-11205.715934669519)*pow(rs,4.0);
      limit_dpwc_dgab = -((1.0*(1.4645918875615231*gab0*pow(z+1.0,
       0.66666666666666663)+1.4645918875615231*gab0*pow(-(1.0*z)+
       1.0,0.66666666666666663)))/pow(9464762.8051423673*b*pow(rs,
       3.0)+946476.28051423666*d*pow(rs,2.0)+946476.28051423666*c*
       rs+946476.28051423666,1.0));

      od.df_dgamma_aa += limit_dpwc_dgaa;
      od.df_dgamma_bb += limit_dpwc_dgaa;
      od.df_dgamma_ab += limit_dpwc_dgab;

      return;
    }

  double e0,e1,e2,e3,e4,e5,e6,e7,e8,e9,e10,e11,e12,e13,e14,e15;
  e2 = rs*rs; // pow(rs,2.0);
  e0 = e2*rs; // pow(rs,3.0);
  e1 = e0*e0*rs; // pow(rs,7.0);
  e3 = pow(z+1.0,2./3.)+pow(-z+1.0, 2./3.);
  e4 = gamma*gamma; // pow(gamma,2.0);
  e5 = e3*e3; // pow(e3,2.0);
  e6 = c_c0*c_c0; // pow(c_c0,2.0);
  e7 = e3*e3*e3; // pow(e3,3.0);
  e8 = 1./c_c0; // 1/pow(c_c0,1.0);
  e9 = 1/e5;
  e10 = 1/e6;
  e11 = exp(-0.064451410964169495*alpha*e10*ec_local/e7)-1.0;
  e12 = 1./e11; // 1/pow(e11,1.0);
  e13 = e1*e1; // pow(rs,14.0);
  e14 = 1/(e7*e3); // pow(e3,4.0);
  e15 = e4*e4; // pow(gamma,4.0);
  pwc = (0.238732414637843*((15.515564128703568*e6*e7*log((
     0.12693641219540738*alpha*e8*(6.5448368524534253*alpha*e8*e13*
     e14*e12*e15+7.18052672676657*e1*e9*e4))/((
     0.83077810845472067*alpha*alpha*e10*e13*e14*e15)/(e11*e11)
     +0.91147030036898102*alpha*e8*e1*e9*e12*e4+1.0)+
     1.0))/alpha+(14.141975896783627*e1*((0.001*(b*e2+a
     *rs+2.568))/(10.0*b*e0+d*e2+c*rs+1.0)-(
     1.4285714285714286*c_x)-(1.0*c_c0))*e3*e4)*exp(-
     29.773894288156065*e1*rs*e5*e4)))/e0;

  if (compute_potential_) {

      double drs_drhoa = -0.20678349696646667/rho_43;
      double drs_drhob = drs_drhoa;

      double r0,r1,r2,r3,r4,r5,r6,r7,r8,r9,r10,r11,r12,r13,r14,r15,r16,r17,r18
          ,r19,r20,r21,r22,r23,r24,r25,r26,r27,r28,r29,r30,r31,r32,r33,t0;

      r0 = pow(rs,3.0);
      r1 = 1/pow(alpha,1.0);
      r2 = pow(c_c0,2.0);
      r3 = pow(z+1.0,0.66666666666666663)+pow(-(1.0*z)+1.0,
                                                  0.66666666666666663);
      r4 = pow(r3,3.0);
      r5 = 1/pow(c_c0,1.0);
      r6 = pow(rs,7.0);
      r7 = pow(r3,2.0);
      r8 = 1/r7;
      r9 = 1/r2;
      r10 = exp(-0.064451410964169495*alpha*r9*ec_local*1.0/r4);
      r11 = r10-1.0;
      r12 = 1/pow(r11,1.0);
      r13 = pow(gamma,2.0);
      r14 = pow(alpha,2.0);
      r15 = pow(rs,14.0);
      r16 = 1/pow(r3,4.0);
      r17 = 1/pow(r11,2.0);
      r18 = pow(gamma,4.0);
      r19 = 0.83077810845472067*r14*r9*r15*r16*r17*r18+
            0.91147030036898102*alpha*r5*r6*r8*r12*r13+1.0;
      r20 = 1/pow(r19,1.0);
      r21 = 6.5448368524534253*alpha*r5*r15*r16*r12*r18+
            7.18052672676657*r6*r8*r13;
      r22 = 0.12693641219540738*alpha*r5*r20*r21+1.0;
      r23 = pow(rs,6.0);
      r24 = 1/pow(c_c0,3.0);
      r25 = dec_local_rs;
      r26 = pow(rs,13.0);
      r27 = 1/pow(r3,7.0);
      r28 = pow(rs,2.0);
      r29 = b*r28+a*rs+2.568;
      r30 = 10.0*b*r0+d*r28+c*rs+1.0;
      r31 = 1/pow(r30,1.0);
      r32 = exp(-29.773894288156065*pow(rs,8.0)*r7*r13);
      r33 = 0.001*r29*r31-(1.4285714285714286*c_x)-(1.0*c_c0);
      t0 = -((0.71619724391352901*(15.515564128703568*r1*r2*r4*log
         (r22)+14.141975896783627*r6*r33*r3*r13*r32))/pow(rs,4.0));
      dpwc_drs = t0+(0.238732414637843*(-(3368.493563011893*r15*
         r33*r4*r18*r32)+98.993831277485398*r23*r33*r3*r13*r32+
         14.141975896783627*r6*(0.001*(2.0*b*rs+a)*r31-((0.001*
         r29*(30.0*b*r28+2.0*d*rs+c))/pow(r30,2.0)))*r3*r13*r32+(
         15.515564128703568*r1*r2*r4*(0.12693641219540738*alpha*r5*
         r20*(0.42182396967091729*r14*r24*r25*r15*r27*r17*r10*r18+
         91.627715934347961*alpha*r5*r26*r16*r12*r18+
         50.263687087365994*r23*r8*r13)-((0.12693641219540738*alpha*
         r5*r21*((0.10708964257610123*pow(alpha,3.0)*r25*r15*r27*r10
         *r18)/pow(c_c0,4.0)/pow(r11,3.0)+11.630893518366092*r14*
         r9*r26*r16*r17*r18+(0.058745546910716179*r14*r24*r25*r6*r17*
         r10*r13)/pow(r3,5.0)+6.3802921025828665*alpha*r5*r23*r8*r12
         *r13))/pow(r19,2.0))))/pow(r22,1.0)))/r0;

      if (id.a.rho > MIN_DENSITY && id.b.rho > MIN_DENSITY) {
          double dpwc_dz;

          double z0,z1,z2,z3,z4,z5,z6,z7,z8,z9,z10,z11,z12,z13,z14,z15,z16,z17
              ,z18 ,z19,z20,z21,z22,z23,z24,z25,z26,z27,z28,z29,z30,z31;
          z0 = pow(rs,3.0);
          z1 = 1/pow(alpha,1.0);
          z2 = pow(c_c0,2.0);
          z3 = -(1.0*z)+1.0;
          z4 = z+1.0;
          z5 = pow(z4,0.66666666666666663)+pow(z3,0.66666666666666663);
          z6 = pow(z5,3.0);
          z7 = 1/pow(c_c0,1.0);
          z8 = pow(rs,7.0);
          z9 = pow(z5,2.0);
          z10 = 1/z9;
          z11 = 1/z2;
          z12 = 1/z6;
          z13 = exp(-0.064451410964169495*alpha*z11*ec_local*z12);
          z14 = z13-1.0;
          z15 = 1/pow(z14,1.0);
          z16 = pow(gamma,2.0);
          z17 = pow(alpha,2.0);
          z18 = pow(rs,14.0);
          z19 = 1/pow(z5,4.0);
          z20 = 1/pow(z14,2.0);
          z21 = pow(gamma,4.0);
          z22 = 0.83077810845472067*z17*z11*z18*z19*z20*z21+
                0.91147030036898102*alpha*z7*z8*z10*z15*z16+1.0;
          z23 = 1/pow(z22,1.0);
          z24 = 6.5448368524534253*alpha*z7*z18*z19*z15*z21+
                7.18052672676657*z8*z10*z16;
          z25 = 0.12693641219540738*alpha*z7*z23*z24+1.0;
          z26 = 0.66666666666666663/pow(z4,0.33333333333333331)-(
              0.66666666666666663/pow(z3,0.33333333333333331));
          z27 = -(0.064451410964169495*alpha*z11*dec_local_zeta*z12)
               +0.19335423289250847*alpha*z11*ec_local*z26*z19;
          z28 = 1/pow(z5,5.0);
          z29 = pow(rs,2.0);
          z30 = (0.001*(b*z29+a*rs+2.5680000000000001))/pow(10.0*b*z0+d*
              z29+c*rs+1.0,1.0)-(1.4285714285714286*c_x)-(1.0*c_c0);
          z31 = exp(-29.773894288156065*pow(rs,8.0)*z9*z16);
          dpwc_dz = (0.238732414637843*(46.546692386110699*z1*z2*z26*z9*
           log(z25)-(842.12339075297325*pow(rs,15.0)*z30*z26*z9*z21*z31)+
           14.141975896783627*z8*z30*z26*z16*z31+(15.515564128703568*z1*z2
           *z6*(0.12693641219540738*alpha*z7*z23*(-(6.5448368524534253*
           alpha*z7*z18*z19*z27*z20*z13*z21)-(26.179347409813701*alpha*z7*
           z18*z26*z28*z15*z21)-(14.36105345353314*z8*z26*z12*z16))-((
           0.12693641219540738*alpha*z7*z24*(-((1.6615562169094413*z17*z11
           *z18*z19*z27*z13*z21)/pow(z14,3.0))-(3.3231124338188827*z17*z11
           *z18*z26*z28*z20*z21)-(0.91147030036898102*alpha*z7*z8*z10*z27*
           z20*z13*z16)-(1.822940600737962*alpha*z7*z8*z26*z12*z15*z16)))/
           pow(z22,2.0))))/pow(z25,1.0)))/z0;

          double dz_drhoa = ( 1. - (id.a.rho-id.b.rho)/rho)/rho;
          double dz_drhob = (-1. - (id.a.rho-id.b.rho)/rho)/rho;

          od.df_drho_a += dpwc_drs * drs_drhoa + dpwc_dz * dz_drhoa;
          od.df_drho_b += dpwc_drs * drs_drhob + dpwc_dz * dz_drhob;
        }
      else if (id.a.rho > MIN_DENSITY) {
          // df_drho_b diverges
          double dzeta_drhoa = 1./rho * (1. - z);
          double drs_drhoa = -rs/(3.*rho);
          double dec_local_drhoa = dec_local_rs*drs_drhoa
                                 + dec_local_zeta*dzeta_drhoa;
          od.df_drho_a += limit_df_drhoa(id.a.rho, gamma,
                                         ec_local, dec_local_drhoa);
        }
      else if (id.b.rho > MIN_DENSITY) {
          // df_drho_a diverges
          double dzeta_drhob = 1./rho * (-1. - z);
          double drs_drhob = -rs/(3.*rho);
          double dec_local_drhob = dec_local_rs*drs_drhob
                                 + dec_local_zeta*dzeta_drhob;
          od.df_drho_b += limit_df_drhoa(id.b.rho, gamma,
                                         ec_local, dec_local_drhob);
        }

      double g0,g1,g2,g3,g4,g5,g6,g7,g8,g9,g10,g11,g12,g13,g14,g15,g16,g17,g18
          ,g19,g20,g21,g22,g23;
      g0 = pow(rs,3.0);
      g1 = pow(c_c0,2.0);
      g2 = pow(z+1.0,0.66666666666666663)+pow(-(1.0*z)+1.0,
                                              0.66666666666666663);
      g3 = pow(g2,3.0);
      g4 = 1/pow(c_c0,1.0);
      g5 = pow(rs,7.0);
      g6 = pow(g2,2.0);
      g7 = 1/g6;
      g8 = pow(rs,14.0);
      g9 = 1/pow(g2,4.0);
      g10 = 1/g1;
      g11 = exp(-0.064451410964169495*alpha*g10*ec_local*1.0/g3)-
            1.0;
      g12 = 1/pow(g11,1.0);
      g13 = pow(gamma,3.0);
      g14 = pow(gamma,2.0);
      g15 = pow(alpha,2.0);
      g16 = 1/pow(g11,2.0);
      g17 = pow(gamma,4.0);
      g18 = 0.83077810845472067*g15*g10*g8*g9*g16*g17+
            0.91147030036898102*alpha*g4*g5*g7*g12*g14+1.0;
      g19 = 1/pow(g18,1.0);
      g20 = 6.5448368524534253*alpha*g4*g8*g9*g12*g17+7.18052672676657
           *g5*g7*g14;
      g21 = pow(rs,2.0);
      g22 = (0.001*(b*g21+a*rs+2.5680000000000001))/pow(10.0*b*g0+d*
            g21+c*rs+1.0,1.0)-(1.4285714285714286*c_x)-(1.0*c_c0);
      g23 = exp(-29.773894288156065*pow(rs,8.0)*g6*g14);
      dpwc_dg = (0.238732414637843*(-(842.12339075297325*pow(rs,15.0
       )*g22*g3*g13*g23)+28.283951793567255*g5*g22*g2*gamma*g23+(
       15.515564128703568*g1*g3*(-((0.12693641219540738*alpha*g4*(
       3.3231124338188827*g15*g10*g8*g9*g16*g13+1.822940600737962*
       alpha*g4*g5*g7*g12*gamma)*g20)/pow(g18,2.0))+
       0.12693641219540738*alpha*g4*(26.179347409813701*alpha*g4*g8*g9
       *g12*g13+14.36105345353314*g5*g7*gamma)*g19))/pow(alpha,1.0)/
       pow(0.12693641219540738*alpha*g4*g19*g20+1.0,1.0)))/g0;

      od.df_dgamma_aa += dpwc_dg / (2 * gamma);
      od.df_dgamma_bb += dpwc_dg / (2 * gamma);
      od.df_dgamma_ab += dpwc_dg / gamma;
    }

  od.energy += pwc;
}

/////////////////////////////////////////////////////////////////////////////
// PW91XFunctional

static ClassDesc PW91XFunctional_cd(
  typeid(PW91XFunctional),"PW91XFunctional",1,"public DenFunctional",
  0, create, create);

PW91XFunctional::PW91XFunctional(StateIn& s):
  SavableState(s),
  DenFunctional(s)
{
  s.get(a);
  s.get(b);
  s.get(c);
  s.get(d);
  s.get(a_x);
}

PW91XFunctional::PW91XFunctional()
{
  init_constants();
}

PW91XFunctional::PW91XFunctional(const Ref& keyval):
  DenFunctional(keyval)
{
  init_constants();
  a_x = keyval->doublevalue("a_x", KeyValValuedouble(a_x));
  a = keyval->doublevalue("a", KeyValValuedouble(a));
  b = keyval->doublevalue("b", KeyValValuedouble(b));
  c = keyval->doublevalue("c", KeyValValuedouble(c));
  d = keyval->doublevalue("d", KeyValValuedouble(d));
}

PW91XFunctional::~PW91XFunctional()
{
}

void
PW91XFunctional::init_constants()
{
  a = 0.19645;
  b = 7.7956;
  c = 0.2743;
  // the PW91 paper had d = 0.1508
  // PBE.f has the following
  d = 0.15084;
  // a_x -(3/4)*(3/pi)^(1/3)
  // the following rounded a_x appears in PBE.f
  a_x = -0.7385588;
}

void
PW91XFunctional::save_data_state(StateOut& s)
{
  DenFunctional::save_data_state(s);
  s.put(a);
  s.put(b);
  s.put(c);
  s.put(d);
  s.put(a_x);
}

int
PW91XFunctional::need_density_gradient()
{
  return 1;
}

void
PW91XFunctional::spin_contrib(const PointInputData::SpinData &i,
                               double &pw, double &dpw_dr, double &dpw_dg)
{
  double rho = i.rho;
  double gamma = i.gamma;
  const double pi = M_PI;

  if (rho < MIN_DENSITY) {
      pw = 0.;
      dpw_dr = 0.;
      dpw_dg = 0.; // really -inf
      return;
    }
  if (gamma < MIN_GAMMA) {
      double rho_43 = rho * i.rho_13; // rho^(4/3)
      // 2^(1/3) * a_x * rho^(4/3)
      pw = 1.2599210498948732 * a_x * rho_43;
      // (4/3) 2^(1/3) a_x rho^(1/3)
      dpw_dr = 1.6798947331931642 * a_x * i.rho_13;
      // (6^(2/3) a_x / (24 3^(1/3) pi^4/3)) (d - c) / rho^(4/3)
      dpw_dg = - 0.020732388737701564 * a_x * (d - c) / rho_43;
      return;
    }

  // this has been generated by macsyma and modified
  double t0,t1,t2,t3,t4,t5,t6,t7,t8,t9;
  t0 = 1.8171205928321397; // pow(6,1.0/3.0);
  t1 = rho * i.rho_13; // pow(rho,4.0/3.0);
  t2 = 1/t0;
  t3 = 0.46619407703541166; // 1/pow(pi,2.0/3.0);
  t4 = 1/t1;
  t5 = sqrt(gamma);
  t6 = (t2*a*t3*t4*asinh((t2*b*t3*t4*t5)/2.0)*t5)/2.0;
  t7 = 0.30285343213868998; // 1/pow(6,2.0/3.0);
  t8 = 0.21733691746289932; // 1/pow(pi,4.0/3.0);
  t9 = t4*t4; // 1/pow(rho,8.0/3.0);
  pw = (t0*a_x*t1*((t7*t8*t9*gamma*(-(d*exp(-25.0*t7*t8*t9*gamma))+c)
     )/4.0+t6+1))/pow(3,1.0/3.0)/((t2*pow(gamma,2.0))/24000.0/pow(pi,8.0
     /3.0)/pow(rho,16.0/3.0)+t6+1);
  if (compute_potential_) {
      double r0,r1,r2,r3,r4,r5,r6,r7,r8,r9,r10,r11,r12,r13,r14,r15,r16,r17,r18
          ,r19,r20,r21,r22;
      r0 = 0.69336127435063466; // 1/pow(3,1.0/3.0);
      r1 = t0; // pow(6,1.0/3.0);
      r2 = t1; // pow(rho,4.0/3.0);
      r3 = 1/r1;
      r4 = t3; // 1/pow(pi,2.0/3.0);
      r5 = 1/r2;
      r6 = t5; // sqrt(gamma);
      r7 = asinh((r3*b*r4*r5*r6)/2.0);
      r8 = (r3*a*r4*r5*r7*r6)/2.0;
      r9 = 1/pow(pi,8.0/3.0);
      r10 = gamma*gamma; // pow(gamma,2.0);
      r11 = (r3*r9*r10)/24000.0/pow(rho,16.0/3.0)+r8+1;
      r12 = 1/r11;
      r13 = -((2.0/3.0*r3*a*r4*r7*r6)/pow(rho,7.0/3.0));
      r14 = 1/pow(6,2.0/3.0);
      r15 = 1/pow(pi,4.0/3.0);
      r16 = 1/pow(rho,11.0/3.0);
      r17 = 1/pow(rho,8.0/3.0);
      r18 = -((1.0/3.0*r14*a*b*r15*r16*gamma)/sqrt((r14*pow(b,2.0)*r15*r17
                                                    *gamma)/4.0+1));
      r19 = 1/pow(rho,19.0/3.0);
      r20 = exp(-25.0*r14*r15*r17*gamma);
      r21 = -(d*r20)+c;
      r22 = (r14*r15*r17*gamma*r21)/4.0+r8+1;
      dpw_dr = -((r0*r1*a_x*r2*(r18-(1.0/4500.0*r3*r9*r19*r10)+r13)*r22)/
      pow(r11,2.0))+4.0/3.0*r0*r1*a_x*pow(rho,1.0/3.0)*r12*r22+r0*r1*a_x*
       r2*r12*(-(2.0/3.0*r14*r15*r16*gamma*r21)-(25.0/9.0*r3*d*r9*r19*r10*
       r20)+r18+r13);
      double g0,g1,g2,g3,g4,g5,g6,g7,g8,g9,g10,g11,g12,g13,g14,g15,g16,g17,g18;
      g0 = 1/pow(3,1.0/3.0);
      g1 = pow(6,1.0/3.0);
      g2 = pow(rho,4.0/3.0);
      g3 = 1/g1;
      g4 = 1/pow(pi,2.0/3.0);
      g5 = 1/g2;
      g6 = sqrt(gamma);
      g7 = asinh((g3*b*g4*g5*g6)/2.0);
      g8 = (g3*a*g4*g5*g7*g6)/2.0;
      g9 = 1/pow(pi,8.0/3.0);
      g10 = 1/pow(rho,16.0/3.0);
      g11 = (g3*g9*g10*pow(gamma,2.0))/24000.0+g8+1;
      g12 = (g3*a*g4*g5*g7)/4.0/g6;
      g13 = 1/pow(6,2.0/3.0);
      g14 = 1/pow(pi,4.0/3.0);
      g15 = 1/pow(rho,8.0/3.0);
      g16 = (g13*a*b*g14*g15)/8.0/sqrt((g13*pow(b,2.0)*g14*g15*gamma)/4.0+
                                       1);
      g17 = exp(-25.0*g13*g14*g15*gamma);
      g18 = -(d*g17)+c;
      dpw_dg = -((g0*g1*a_x*g2*(g16+(g3*g9*g10*gamma)/12000.0+g12)*((g13*
       g14*g15*gamma*g18)/4.0+g8+1))/pow(g11,2.0))+(g0*g1*a_x*g2*((g13*g14
       *g15*g18)/4.0+25.0/24.0*g3*d*g9*g10*gamma*g17+g16+g12))/g11;
    }
}

void
PW91XFunctional::point(const PointInputData &id,
                         PointOutputData &od)
{
  od.zero();

  double mpw, dmpw_dr, dmpw_dg;

  // alpha
  spin_contrib(id.a, mpw, dmpw_dr, dmpw_dg);
  od.energy = mpw;
  od.df_drho_a = dmpw_dr;
  od.df_dgamma_aa = dmpw_dg;

  // beta
  if (spin_polarized_) {
      spin_contrib(id.b, mpw, dmpw_dr, dmpw_dg);
      od.energy += mpw;
      od.df_drho_b = dmpw_dr;
      od.df_dgamma_bb = dmpw_dg;
    }
  else {
      od.energy += mpw;
      od.df_drho_b = od.df_drho_a;
      od.df_dgamma_bb = od.df_dgamma_aa;
    }
}

/////////////////////////////////////////////////////////////////////////////
// PBEXFunctional

static ClassDesc PBEXFunctional_cd(
  typeid(PBEXFunctional),"PBEXFunctional",1,"public DenFunctional",
  0, create, create);

PBEXFunctional::PBEXFunctional(StateIn& s):
  SavableState(s),
  DenFunctional(s)
{
  s.get(mu);
  s.get(kappa);
}

PBEXFunctional::PBEXFunctional()
{
  init_constants();
}

PBEXFunctional::PBEXFunctional(const Ref& keyval):
  DenFunctional(keyval)
{
  init_constants();
  mu = keyval->doublevalue("mu", KeyValValuedouble(mu));
  kappa = keyval->doublevalue("kappa", KeyValValuedouble(kappa));
  if (keyval->booleanvalue("revPBE")) {
      kappa = 1.245;
    }
}

PBEXFunctional::~PBEXFunctional()
{
}

void
PBEXFunctional::init_constants()
{
  // in paper:
  // mu = 0.21951;
  // in PBE.F
  mu = 0.2195149727645171;
  kappa = 0.804;
}

void
PBEXFunctional::save_data_state(StateOut& s)
{
  DenFunctional::save_data_state(s);
  s.put(mu);
  s.put(kappa);
}

int
PBEXFunctional::need_density_gradient()
{
  return 1;
}

void
PBEXFunctional::spin_contrib(const PointInputData::SpinData &i,
                             double &pbex,
                             double &dpbex_drhoa, double &dpbex_dgaa)
{
  double rhoa = i.rho;
  double rhoa_13 = i.rho_13;
  double rhoa_43 = rhoa*rhoa_13;
  double gaa = i.gamma;

  if (rhoa < MIN_DENSITY) {
      pbex = 0;
      if (compute_potential_) {
          dpbex_drhoa = 0.0;
          dpbex_dgaa = 0.0; // really -inf
        }
      return;
    }

  if (gaa < MIN_GAMMA) {
      pbex = - 0.93052573634910019 * rhoa_43;
      if (compute_potential_) {
          dpbex_drhoa = -(1.2407009817988002*rhoa_13);
          dpbex_dgaa = -((0.015312087450269402*mu)/rhoa_43);
        }
      return;
    }

  double rhoa_83 = rhoa_43*rhoa_43;

  pbex = -(0.93052573634910007*(-(kappa/((
      0.016455307846020562*gaa*mu)/kappa/rhoa_83+1.0))+kappa+1.0)*rhoa_43);

  if (compute_potential_) {
      double rhoa_73 = rhoa_43*rhoa;
      double r0;
      r0 = (0.016455307846020562*gaa*mu)/kappa/rhoa_83+1.0;
      dpbex_drhoa = -(1.2407009817988002*(-(kappa/r0)
       +kappa+1.0)*rhoa_13)+(0.040832233200718403*gaa*mu)/(r0*r0)/rhoa_73;
      dpbex_dgaa = -((0.015312087450269402*mu)/(r0*r0)/rhoa_43);
    }
}

void
PBEXFunctional::point(const PointInputData &id,
                         PointOutputData &od)
{
  od.zero();

  double pbex, dpbex_dr, dpbex_dg;

  // alpha
  spin_contrib(id.a, pbex, dpbex_dr, dpbex_dg);
  od.energy = pbex;
  if (compute_potential_) {
      od.df_drho_a = dpbex_dr;
      od.df_dgamma_aa = dpbex_dg;
    }

  // beta
  if (spin_polarized_) {
      spin_contrib(id.b, pbex, dpbex_dr, dpbex_dg);
      od.energy += pbex;
      if (compute_potential_) {
          od.df_drho_b = dpbex_dr;
          od.df_dgamma_bb = dpbex_dg;
        }
    }
  else {
      od.energy += pbex;
      if (compute_potential_) {
          od.df_drho_b = od.df_drho_a;
          od.df_dgamma_bb = od.df_dgamma_aa;
        }
    }
}

/////////////////////////////////////////////////////////////////////////////
// mPW91XFunctional

static ClassDesc mPW91XFunctional_cd(
  typeid(mPW91XFunctional),"mPW91XFunctional",1,"public DenFunctional",
  0, create, create);

mPW91XFunctional::mPW91XFunctional(StateIn& s):
  SavableState(s),
  DenFunctional(s)
{
  init_constants(mPW91);
  s.get(b);
  s.get(beta);
  s.get(c);
  s.get(d);
  s.get(x_d_coef);
}

mPW91XFunctional::mPW91XFunctional()
{
  init_constants(mPW91);
}

mPW91XFunctional::mPW91XFunctional(mPW91XFunctional::Func f)
{
  init_constants(f);
}

mPW91XFunctional::mPW91XFunctional(const Ref& keyval):
  DenFunctional(keyval)
{
  char *t = keyval->pcharvalue("constants");
  if (t) {
      if (!strcmp(t,"B88")) {
          init_constants(B88);
        }
      else if (!strcmp(t,"PW91")) {
          init_constants(PW91);
        }
      else if (!strcmp(t,"mPW91")) {
          init_constants(mPW91);
        }
      else {
          ExEnv::outn() << "mPW91XFunctional: bad \"constants\": " << t << endl;
          abort();
        }
      delete[] t;
    }
  else {
      init_constants(mPW91);
    }
  b = keyval->doublevalue("b", KeyValValuedouble(b));
  beta = keyval->doublevalue("beta", KeyValValuedouble(beta));
  c = keyval->doublevalue("c", KeyValValuedouble(c));
  d = keyval->doublevalue("d", KeyValValuedouble(d));
  x_d_coef = keyval->doublevalue("x_d_coef", KeyValValuedouble(x_d_coef));
}

mPW91XFunctional::~mPW91XFunctional()
{
}

void
mPW91XFunctional::init_constants(Func f)
{
  a_x = -1.5*pow(3./(4.*M_PI), 1./3.);
  if (f == B88) {
      b = 0.0042;
      beta = 0.0042;
      c = 0.;
      d = 1.;
      x_d_coef = 0.;
    }
  else if (f == PW91) {
      b = 0.0042;
      beta = 5.*pow(36.*M_PI,-5./3.);
      c = 1.6455;
      d = 4.;
      x_d_coef = 1.e-6;
    }
  else {
      b = 0.0046;
      beta = 5.*pow(36.*M_PI,-5./3.);
      c = 1.6455;
      d = 3.73;
      x_d_coef = 1.e-6;
    }
}

void
mPW91XFunctional::save_data_state(StateOut& s)
{
  DenFunctional::save_data_state(s);
  s.put(b);
  s.put(beta);
  s.put(c);
  s.put(d);
  s.put(x_d_coef);
}

int
mPW91XFunctional::need_density_gradient()
{
  return 1;
}

void
mPW91XFunctional::spin_contrib(const PointInputData::SpinData &i,
                               double &mpw, double &dmpw_dr, double &dmpw_dg)
{
  // this has been generated by macsyma
  double rho = i.rho;
  double gamma = i.gamma;

  if (rho < MIN_DENSITY) {
      mpw = 0.;
      dmpw_dr = 0.;
      dmpw_dg = 0.; // division by zero
      return;
    }
  if (gamma < MIN_GAMMA) {
      double rho_43 = rho * i.rho_13; // rho^(4/3)
      // 2^(1/3) * a_x * rho^(4/3)
      mpw = a_x * rho_43;
      // (4/3) a_x rho^(1/3)
      dmpw_dr = (4./3.) * a_x * i.rho_13;
      dmpw_dg = -beta/rho_43;
      return;
    }

  double t0,t1,t2,t3,t4,t5;
  t0 = pow(rho,4.0/3.0);
  t1 = 1/t0;
  t2 = sqrt(gamma);
  t3 = 1/pow(rho,4.0/3.0*d);
  t4 = pow(gamma,d/2.0);
  t5 = 1/pow(rho,8.0/3.0);
  mpw = t0*(-((-(((-beta+b)*t5*gamma)*exp(-c*t5*gamma))-(t3*x_d_coef*t4
     )+b*t5*gamma)/(-((t3*x_d_coef*t4)/a_x)+6*b*t1*asinh(t1*t2)*t2+1))+
     a_x);
  if (compute_potential_) {
      double r0,r1,r2,r3,r4,r5,r6,r7,r8,r9,r10,r11,r12,r13,r14;
      r0 = pow(rho,4.0/3.0);
      r1 = 1/r0;
      r2 = sqrt(gamma);
      r3 = asinh(r1*r2);
      r4 = 1/a_x;
      r5 = 1/pow(rho,4.0/3.0*d);
      r6 = pow(gamma,d/2.0);
      r7 = -(r4*r5*x_d_coef*r6)+6*b*r1*r3*r2+1;
      r8 = 1/r7;
      r9 = 1/pow(rho,8.0/3.0);
      r10 = -beta+b;
      r11 = exp(-c*r9*gamma);
      r12 = -(r10*r9*gamma*r11)-(r5*x_d_coef*r6)+b*r9*gamma;
      r13 = 1/pow(rho,11.0/3.0);
      r14 = pow(rho,-(4.0/3.0*d)-1);
      dmpw_dr = r0*(-(r8*(-((8.0/3.0*r10*c*pow(gamma,2.0)*r11)/pow(rho,
       19.0/3.0))+8.0/3.0*r10*r13*gamma*r11+4.0/3.0*d*r14*x_d_coef*r6-(8.0
       /3.0*b*r13*gamma)))+((4.0/3.0*r4*d*r14*x_d_coef*r6-((8*b*r13*gamma)
       /sqrt(r9*gamma+1))-((8*b*r3*r2)/pow(rho,7.0/3.0)))*r12)/pow(r7,2.0)
       )+4.0/3.0*pow(rho,1.0/3.0)*(-(r8*r12)+a_x);
      double g0,g1,g2,g3,g4,g5,g6,g7,g8,g9,g10,g11,g12;
      g0 = pow(rho,4.0/3.0);
      g1 = 1/g0;
      g2 = sqrt(gamma);
      g3 = asinh(g1*g2);
      g4 = 1/a_x;
      g5 = 1/pow(rho,4.0/3.0*d);
      g6 = d/2.0;
      g7 = pow(gamma,g6);
      g8 = -(g4*g5*x_d_coef*g7)+6*b*g1*g3*g2+1;
      g9 = 1/pow(rho,8.0/3.0);
      g10 = pow(gamma,g6-1);
      g11 = -beta+b;
      g12 = exp(-c*g9*gamma);
      dmpw_dg = g0*(((-(1.0/2.0*g4*d*g5*x_d_coef*g10)+(3*b*g9)/sqrt(g9*
       gamma+1)+(3*b*g1*g3)/g2)*(-(g11*g9*gamma*g12)-(g5*x_d_coef*g7)+b*g9
       *gamma))/pow(g8,2.0)-(((g11*c*gamma*g12)/pow(rho,16.0/3.0)-(g11*g9*
       g12)-(1.0/2.0*d*g5*x_d_coef*g10)+b*g9)/g8));
    }
}

void
mPW91XFunctional::point(const PointInputData &id,
                         PointOutputData &od)
{
  od.zero();

  double mpw, dmpw_dr, dmpw_dg;

  // alpha
  spin_contrib(id.a, mpw, dmpw_dr, dmpw_dg);
  od.energy = mpw;
  od.df_drho_a = dmpw_dr;
  od.df_dgamma_aa = dmpw_dg;

  // beta
  if (spin_polarized_) {
      spin_contrib(id.b, mpw, dmpw_dr, dmpw_dg);
      od.energy += mpw;
      od.df_drho_b = dmpw_dr;
      od.df_dgamma_bb = dmpw_dg;
    }
  else {
      od.energy += mpw;
      od.df_drho_b = od.df_drho_a;
      od.df_dgamma_bb = od.df_dgamma_aa;
    }
}

/////////////////////////////////////////////////////////////////////////////
// Perdew-Wang (PW86) Exchange Functional
// J. P. Perdew and Y. Wang, Phys. Rev. B, 33, 8800, 1986. 
// 
// Coded by Matt Leininger

static ClassDesc PW86XFunctional_cd(
  typeid(PW86XFunctional),"PW86XFunctional",1,"public DenFunctional",
  0, create, create);

PW86XFunctional::PW86XFunctional(StateIn& s):
  SavableState(s),
  DenFunctional(s)
{
  s.get(m_);
  s.get(a_);
  s.get(b_);
  s.get(c_);
}

PW86XFunctional::PW86XFunctional()
{
  init_constants();
}

PW86XFunctional::PW86XFunctional(const Ref& keyval):
  DenFunctional(keyval)
{
  init_constants();
  m_ = keyval->doublevalue("m", KeyValValuedouble(m_));
  a_ = keyval->doublevalue("a", KeyValValuedouble(a_));
  b_ = keyval->doublevalue("b", KeyValValuedouble(b_));
  c_ = keyval->doublevalue("c", KeyValValuedouble(c_));
}

PW86XFunctional::~PW86XFunctional()
{
}

void
PW86XFunctional::save_data_state(StateOut& s)
{
  DenFunctional::save_data_state(s);
  s.put(m_);
  s.put(a_);
  s.put(b_);
  s.put(c_);
}

void
PW86XFunctional::init_constants()
{
  m_ = 1./15.;
  a_ = 0.0864/m_;
  b_ = 14.;
  c_ = 0.2;
}

int
PW86XFunctional::need_density_gradient()
{
  return 1;
}

void
 PW86XFunctional::point(const PointInputData &id,
                         PointOutputData &od)
{
  od.zero();

  double rhoa = 2. * id.a.rho;
  double k_fa = pow( (3.*M_PI*M_PI*rhoa), (1./3.) );
  double rhoa43 = pow(rhoa, (4./3.));
  double rhoa13 = pow(rhoa, (1./3.));
  double Ax = -3./4.*pow( (3./M_PI), (1./3.) );
  double gamma_aa = 2. * sqrt(id.a.gamma);
  double sa;
  if (rhoa < MIN_DENSITY) sa = 0.;
  else sa = gamma_aa/(2. * k_fa * rhoa);
  double sa2 = sa*sa;
  double sa3 = sa2*sa;
  double sa4 = sa2*sa2;
  double sa5 = sa4*sa;
  double sa6 = sa5*sa;
  double F1a = 1. + a_*sa2 + b_*sa4 + c_*sa6;
  double Fxa = pow(F1a, m_);
  double fpw86xa = Ax * rhoa43 * Fxa;
  double ex = 0.5 * fpw86xa;

  if (compute_potential_) {
    double dsa_drhoa;
    if (rhoa < MIN_DENSITY) dsa_drhoa = 0.;
    else dsa_drhoa = -4.*2.*sa/(3.*rhoa);
    double dFxa_drhoa = m_ * pow(F1a, (m_-1.)) * ( 2.*a_*sa + 4.*b_*sa3 + 6.*c_*sa5) * dsa_drhoa;
    double dfpw86xa_drhoa = Ax * ( 2.*4./3.*rhoa13*Fxa + rhoa43 * dFxa_drhoa );
    od.df_drho_a = 0.5 * dfpw86xa_drhoa; 

    double sa_dsa_dgamma_aa;
    if (rhoa < MIN_DENSITY) sa_dsa_dgamma_aa = 0.;
    else {
        sa_dsa_dgamma_aa = 2./pow( (2.*k_fa*rhoa), 2.);
      }
    double dFxa_dgamma_aa = m_ * pow(F1a, (m_-1.)) *
                    ( 2.*a_ + 4.*b_*sa2 + 6.*c_*sa4 ) * sa_dsa_dgamma_aa ;
    double dfpw86xa_dgamma_aa = Ax * rhoa43 * dFxa_dgamma_aa;
    od.df_dgamma_aa = 0.5 * dfpw86xa_dgamma_aa;

      od.df_drho_b = od.df_drho_a;
      od.df_dgamma_bb = od.df_dgamma_aa;
      od.df_dgamma_ab = 0.;
    }
  
    if (spin_polarized_) {
      double rhob = 2. * id.b.rho;
      double k_fb = pow( (3.*M_PI*M_PI*rhob), (1./3.) );
      double rhob43 = pow(rhob, (4./3.));
      double rhob13 = pow(rhob, (1./3.));
      double gamma_bb = 2.*sqrt(id.b.gamma);
      double sb;
      if (rhob < MIN_DENSITY) sb = 0.;
      else sb = gamma_bb/(2.*k_fb*rhob);
      double sb2 = sb*sb;
      double sb3 = sb2*sb;
      double sb4 = sb3*sb;
      double sb5 = sb4*sb;
      double sb6 = sb5*sb;
      double F1b = 1. + a_*sb2 + b_*sb4 + c_*sb6;
      double Fxb = pow(F1b, m_);
      double fpw86xb = Ax * rhob43 * Fxb;
      ex += 0.5 * fpw86xb;
      
      if (compute_potential_) {
          double dsb_drhob;
          if (rhob < MIN_DENSITY) dsb_drhob = 0.;
          else dsb_drhob = -4.*2.*sb/(3.*rhob);
          double dFxb_drhob = m_ * pow(F1b, (m_-1.))
                             * (2.*a_*sb + 4.*b_*sb3 + 6.*c_*sb5) * dsb_drhob;
          double dfpw86xb = Ax * ( 2.*4./3.*rhob13*Fxb + rhob43 * dFxb_drhob );
          od.df_drho_b = 0.5 * dfpw86xb;

          double sb_dsb_dgamma_bb;
          if (rhob < MIN_DENSITY) sb_dsb_dgamma_bb = 0.;
          else {
              sb_dsb_dgamma_bb = 2./pow( (2.*k_fb*rhob), 2.);
            }
          double dFxb_dgamma_bb = m_ * pow(F1b, (m_-1.)) *
                    ( 2.*a_ + 4.*b_*sb2 + 6.*c_*sb4) * sb_dsb_dgamma_bb;
          double dfpw86xb_dgamma_bb = Ax * rhob43 * dFxb_dgamma_bb;
          od.df_dgamma_bb = 0.5 * dfpw86xb_dgamma_bb;
       }
    }
  else ex += ex;

  od.energy = ex;
}

/////////////////////////////////////////////////////////////////////////////
// Gill 1996 (G96) Exchange Functional
// P. M. W. Gill, Mol. Phys. 89, 433, 1996.
// 
// Coded by Matt Leininger

static ClassDesc G96XFunctional_cd(
  typeid(G96XFunctional),"G96XFunctional",1,"public DenFunctional",
  0, create, create);

G96XFunctional::G96XFunctional(StateIn& s):
  SavableState(s),
  DenFunctional(s)
{
  s.get(b_);
}

G96XFunctional::G96XFunctional()
{
  init_constants();
}

G96XFunctional::G96XFunctional(const Ref& keyval):
  DenFunctional(keyval)
{
  init_constants();
  b_ = keyval->doublevalue("b", KeyValValuedouble(b_));
}

G96XFunctional::~G96XFunctional()
{
}

void
G96XFunctional::save_data_state(StateOut& s)
{
  DenFunctional::save_data_state(s);
  s.put(b_);
}

void
G96XFunctional::init_constants()
{
  b_ = 1./137.;
}

int
G96XFunctional::need_density_gradient()
{
  return 1;
}

void
G96XFunctional::point(const PointInputData &id,
                      PointOutputData &od)
{
  od.zero();

  double rhoa = id.a.rho;
  double rhoa43 = pow(rhoa, (4./3.));
  double rhoa13 = pow(rhoa, (1./3.));
  double gamma_aa = sqrt(id.a.gamma);
  double gamma_aa32 = pow(gamma_aa, 1.5);
  double alpha = -1.5 * pow( (3./(4.*M_PI)), (1./3.) );
  double gg96a;
  double fxg96a;
  if (rhoa < MIN_DENSITY) gg96a = fxg96a = 0.;
  else {
      gg96a = alpha - b_*gamma_aa32/(rhoa*rhoa);
      fxg96a = rhoa43 * gg96a;
    }
  double ex = fxg96a;

  if (compute_potential_) {

      double dfxg96a_drhoa;
      if (rhoa < MIN_DENSITY) dfxg96a_drhoa = 0.;
      else {
          double dgg96a_drhoa = 2.*b_*gamma_aa32/(rhoa*rhoa*rhoa);
          dfxg96a_drhoa = 4./3.*rhoa13*gg96a + rhoa43*dgg96a_drhoa;
        }
      od.df_drho_a = dfxg96a_drhoa;
      od.df_drho_b = od.df_drho_a;
      
      double dfxg96a_dgamma_aa;
      // The derivative of the G96X functional with respect to gamma_aa or bb
      // as implemented should go to infinity as gamma goes to zero.
      // However, the derivative gamma terms are eventually contracted with quantities
      // that have a sqrt(gamma) in the numerator and therefore the overall limit
      // is zero.
      if (gamma_aa < MIN_GAMMA || rhoa < MIN_DENSITY ) dfxg96a_dgamma_aa = 0.;
      else {
          double dgg96a_dgamma_aa = -3.*b_ / ( 4.*rhoa*rhoa*sqrt(gamma_aa) );
          dfxg96a_dgamma_aa = rhoa43 * dgg96a_dgamma_aa;
        }
      od.df_dgamma_aa = dfxg96a_dgamma_aa;
      od.df_dgamma_bb = od.df_dgamma_aa;
      od.df_dgamma_ab = 0.;
    }
  
  if (spin_polarized_) {
      double rhob = id.b.rho;
      double rhob43 = pow(rhob, (4./3.));
      double rhob13 = pow(rhob, (1./3.));
      double gamma_bb = sqrt(id.b.gamma);
      double gamma_bb32 = pow(gamma_bb, 1.5);
      double gg96b;
      double fxg96b;
      if (rhob < MIN_DENSITY) gg96b = fxg96b = 0.;
      else {
          gg96b = alpha - b_*gamma_bb32/(rhob*rhob);
          fxg96b = rhob43 * gg96b;
        }
      ex += fxg96b;
    
      if (compute_potential_) {
          double dfxg96b_drhob;
          if (rhob < MIN_DENSITY) dfxg96b_drhob = 0.;
          else {
              double dgg96b_drhob = 2.*b_*gamma_bb32/(rhob*rhob*rhob);
              dfxg96b_drhob = 4./3.*rhob13*gg96b + rhob43*dgg96b_drhob;
            }
          od.df_drho_b = dfxg96b_drhob;

          double dfxg96b_dgamma_bb;
          // See comment above with regard to correct limits.
          if (gamma_bb < MIN_GAMMA || rhob < MIN_DENSITY) dfxg96b_dgamma_bb=0.;
          else {
              double dgg96b_dgamma_bb = -3.*b_ / (4.*rhob*rhob*sqrt(gamma_bb));
              dfxg96b_dgamma_bb = rhob43 * dgg96b_dgamma_bb;
            }
          od.df_dgamma_bb = dfxg96b_dgamma_bb;
        }
      }
  else ex += ex;
  
  
  od.energy = ex;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/dft/functional.h0000644001335200001440000006534410405342114021077 0ustar  cljanssusers//
// functional.h --- definition of the dft functional
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_dft_functional_h
#define _chemistry_qc_dft_functional_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 
#include 
#include 

namespace sc {

/** Contains data needed at each point by a DenFunctional. */
struct PointInputData {
    enum {X=BatchElectronDensity::X,
          Y=BatchElectronDensity::Y,
          Z=BatchElectronDensity::Z};
    enum {XX=BatchElectronDensity::XX,
          YX=BatchElectronDensity::YX,
          YY=BatchElectronDensity::YY,
          ZX=BatchElectronDensity::ZX,
          ZY=BatchElectronDensity::ZY,
          ZZ=BatchElectronDensity::ZZ};
    struct SpinData {
        double rho;
        // rho^(1/3)
        double rho_13;

        double del_rho[3];
        // gamma = (del rho).(del rho)
        double gamma;

        // hessian of rho
        double hes_rho[6];
        // del^2 rho
        double lap_rho;
    };
    SpinData a, b;

    // gamma_ab = (del rho_a).(del rho_b)
    double gamma_ab;

    const SCVector3 &r;

    // fill in derived quantities
    void compute_derived(int spin_polarized,
                         int need_gradient,
                         int need_hessian);

    PointInputData(const SCVector3& r_): r(r_) {}
};

/** Contains data generated at each point by a DenFunctional. */
struct PointOutputData {
    // energy at r
    double energy;

    // derivative of functional wrt density
    double df_drho_a;
    double df_drho_b;

    // derivative of functional wrt density gradient
    double df_dgamma_aa;
    double df_dgamma_bb;
    double df_dgamma_ab;
 
  void zero(){energy=df_drho_a=df_drho_b=df_dgamma_aa=df_dgamma_bb=df_dgamma_ab=0.0;}

};

/** An abstract base class for density functionals. */
class DenFunctional: virtual public SavableState {
  protected:
    int spin_polarized_;
    int compute_potential_;
    double a0_;  // for ACM functionals

    void do_fd_point(PointInputData&id,double&in,double&out,
                     double lower_bound, double upper_bound);
  public:
    DenFunctional();
    DenFunctional(const Ref &);
    DenFunctional(StateIn &);
    ~DenFunctional();
    void save_data_state(StateOut &);

    // Set to zero if dens_alpha == dens_beta everywhere.
    // The default is false.
    virtual void set_spin_polarized(int i);
    // Set to nonzero if the potential should be computed.
    // The default is false.
    virtual void set_compute_potential(int i);

    // Must return 1 if the density gradient must also be provided.
    // The default implementation returns 0.
    virtual int need_density_gradient();
    // Must return 1 if the density hessian must also be provided.
    // The default implementation returns 0.
    virtual int need_density_hessian();

    virtual void point(const PointInputData&, PointOutputData&) = 0;
    void gradient(const PointInputData&, PointOutputData&,
                  double *gradient, int acenter,
                  GaussianBasisSet *basis,
                  const double *dmat_a, const double *dmat_b,
                  int ncontrib, const int *contrib,
                  int ncontrib_bf, const int *contrib_bf,
                  const double *bs_values, const double *bsg_values,
                  const double *bsh_values);

    /// Returns the fraction of Hartee-Fock exchange to be included.
    virtual double a0() const;

    void fd_point(const PointInputData&, PointOutputData&);
    int test(const PointInputData &);
    int test();
};


/** The NElFunctional computes the number of electrons.
    It is primarily for testing the integrator. */
class NElFunctional: public DenFunctional {
  public:
    NElFunctional();
    NElFunctional(const Ref &);
    NElFunctional(StateIn &);
    ~NElFunctional();
    void save_data_state(StateOut &);

    void point(const PointInputData&, PointOutputData&);
};

/** The SumDenFunctional computes energies and densities
    using the a sum of energy density functions method. */
class SumDenFunctional: public DenFunctional {
  protected:
    int n_;
    Ref *funcs_;
    double *coefs_;
  public:
    SumDenFunctional();
    /**
       This KeyVal constructor reads the following keywords:
       

       
funcs
Specifies an array of DenIntegrator objects.
       
coefs
Specifies the coefficient of each
       DenIntegrator object.
       
a0
Specifies the coefficient of the Hartree-Fock
       exchange.  This is nonzero for hybrid functionals.  The default
       is zero.

       

       
      For example, the B3LYP functional can be specified
      with the following input:
      
      functional\: (
        a0 = 0.2
        coefs = [ 0.8 0.72 0.19 0.81 ]
        funcs: [
          \:()
          \:()
          \:( rpa = 1 )
          \:()
        ]
      )
      

     */
    SumDenFunctional(const Ref &);
    SumDenFunctional(StateIn &);
    ~SumDenFunctional();
    void save_data_state(StateOut &);

    void set_spin_polarized(int);
    void set_compute_potential(int);
    int need_density_gradient();

    void point(const PointInputData&, PointOutputData&);

    void print(std::ostream& =ExEnv::out0()) const;

    /** Override the DenFunctional::a0() member, so that a0's in
        contributing functionals can be added in as well. */
    double a0() const;
};

/** The StdDenFunctional class is used to construct the standard density
    functionals.

    The table below lists the functional names and the equivalent
    functionals in other packages.  The Name column gives the name as it is
    given in the input file (this is case sensitive).  Functional names
    with non-alpha-numeric names should be given in double quotes.  The
    description column gives the classes used to build up the functional
    and its coefficient, if it is other than one.  The G98 column lists the
    equivalent functional in Gaussian 98 A.6.  The NWChem column lists the
    equivalent functional in NWChem 3.3.1.




Name     Description          G98     NWChem 

XALPHA   XalphaFunctional     XALPHA         

HFS      SlaterXFunctional    HFS     slater 

HFB      Becke88XFunctional   HFB     becke88

HFG96    G96XFunctional                      

G96LYP   G96XFunctional                      
                    +LYPCFunctional       G96LYP          

BLYP     SlaterXFunctional                  
                    +Becke88XFunctional                
                    +LYPCFunctional            BLYP          

SVWN1    SlaterXFunctional
                    +VWN1LCFunctional                 slater vwn_1 

SVWN1RPA SlaterXFunctional
                    +VWN1LCFunctional(1)              slater vwn_1_rpa 

SVWN2    SlaterXFunctional
                    +VWN2LCFunctional                 slater vwn_2 

SVWN3    SlaterXFunctional
                    +VWN2LCFunctional                 slater vwn_3 

SVWN4    SlaterXFunctional
                    +VWN4LCFunctional                 slater vwn_4 

SVWN5    SlaterXFunctional
                    +VWN5LCFunctional          SVWN5  slater vwn_5 

SPZ81    SlaterXFunctional
                    +PZ81LCFunctional          SPL            

SPW92    SlaterXFunctional
                    +PW92LCFunctional                 slater pw91lda 

BP86     SlaterXFunctional
                    +Becke88XFunctional
                    +P86CFunctional
                    +PZ81LCFunctional                 becke88 perdue86 

B3LYP    0.2 HF-Exchange
                    + 0.8  SlaterXFunctional
                    + 0.72 Becke88XFunctional
                    + 0.19 VWN1LCFunctional(1)
                    + 0.81 LYPCFunctional      B3LYP     b3lyp 

B3PW91   0.2 HF-Exchange
                    + 0.8  SlaterXFunctional
                    + 0.72 Becke88XFunctional
                    + 0.19 PW91CFunctional
                    + 0.81 PW92LCFunctional    B3PW91         

B3P86    0.2 HF-Exchange
                   + 0.8 SlaterXFunctional
                   + 0.72 Becke88XFunctional
                   + 0.19 P86CFunctional
                   + 0.81 VWN1LCFunctional (1)                  

PBE      PBEXFunctional
                    +PBECFunctional                    xpbe96 cpbe96 

PW91     PW91XFunctional
                    +PW91CFunctional                             

mPW(PW91)PW91
                 mPW91XFunctional(PW91)
                    +PW91CFunctional          PW91PW91       

mPWPW91  mPW91XFunctional(mPW91)
                    +PW91CFunctional                             

mPW1PW91 0.16 HF-Exchange
                   + 0.84 mPW91XFunctional(mPW91)
                   +PW91CFunctional                              


 */
class StdDenFunctional: public SumDenFunctional {
  protected:
    char *name_;
    void init_arrays(int n);
  public:
    StdDenFunctional();
    /** The name keyword is read from the input and is used to
        initialize the functional.  See the general StdDenFunctional
        description for a list of valid values for name.
    */
    StdDenFunctional(const Ref &);
    StdDenFunctional(StateIn &);
    ~StdDenFunctional();
    void save_data_state(StateOut &);

    void print(std::ostream& =ExEnv::out0()) const;
};

/** An abstract base class for local correlation functionals. */
class LSDACFunctional: public DenFunctional {
  protected:
  public:
    LSDACFunctional();
    LSDACFunctional(const Ref &);
    LSDACFunctional(StateIn &);
    ~LSDACFunctional();
    void save_data_state(StateOut &);

    void point(const PointInputData&, PointOutputData&);
    virtual 
      void point_lc(const PointInputData&, PointOutputData&, 
                    double &ec_local, double &decrs, double &deczeta) = 0;

};


/** Implements the Perdew-Burke-Ernzerhof (PBE) correlation functional.

    John P. Perdew, Kieron Burke, and Yue Wang, Phys. Rev. B, 54(23),
    pp. 16533-16539, 1996.

    John P. Perdew, Kieron Burke, and Matthias Ernzerhof, Phys. Rev. Lett.,
    77(18), pp. 3865-3868, 1996.
*/
class PBECFunctional: public DenFunctional {
  protected:
    Ref local_;
    double gamma;
    double beta;
    void init_constants();
    double rho_deriv(double rho_a, double rho_b, double mdr,
                     double ec_local, double ec_local_dra);
    double gab_deriv(double rho, double phi, double mdr, double ec_local);
  public:
    PBECFunctional();
    PBECFunctional(const Ref &);
    PBECFunctional(StateIn &);
    ~PBECFunctional();
    void save_data_state(StateOut &);
    int need_density_gradient();
    void point(const PointInputData&, PointOutputData&);
    void set_spin_polarized(int);
  
};

/** The Perdew-Wang 1991 correlation functional computes energies and
    densities using the designated local correlation functional.

    J. P. Perdew, Proceedings of the 75. WE-Heraeus-Seminar and 21st Annual
    International Symposium on Electronic Structure of Solids held in
    Gaussig (Germany), March 11-15, 1991, P. Ziesche and H. Eschrig, eds.,
    pp. 11-20.

    J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson,
    and D. J. Singh, Phys. Rev. B, 46, 6671, 1992.  */
class PW91CFunctional: public DenFunctional {
  protected:
    Ref local_;
    double a;
    double b;
    double c;
    double d;
    double alpha;
    double c_c0;
    double c_x;
    double nu;
    void init_constants();
    double limit_df_drhoa(double rhoa, double gamma,
                          double ec, double decdrhoa);

  public:
    PW91CFunctional();
    PW91CFunctional(const Ref &);
    PW91CFunctional(StateIn &);
    ~PW91CFunctional();
    void save_data_state(StateOut &);
    int need_density_gradient();

    void point(const PointInputData&, PointOutputData&);
    void set_spin_polarized(int);
  
};

/** Implements the Perdew 1986 (P86) correlation functional.

    J. P. Perdew, Phys. Rev. B, 33(12), pp. 8822-8824.

    J. P. Perdew, Phys. Rev. B. 34(10), pp. 7406.
 */
class P86CFunctional: public DenFunctional {
  protected:
    double a_;
    double C1_;
    double C2_;
    double C3_;
    double C4_;
    double C5_;
    double C6_;
    double C7_;
    void init_constants();
  public:
    P86CFunctional();
    P86CFunctional(const Ref &);
    P86CFunctional(StateIn &);
    ~P86CFunctional();
    void save_data_state(StateOut &);
    int need_density_gradient();
    void point(const PointInputData&, PointOutputData&);
  
};


// The Perdew 1986 (P86) Correlation Functional computes energies and densities
//    using the designated local correlation functional.
class NewP86CFunctional: public DenFunctional {
  protected:
    double a_;
    double C1_;
    double C2_;
    double C3_;
    double C4_;
    double C5_;
    double C6_;
    double C7_;
    void init_constants();
    double rho_deriv(double rho_a, double rho_b, double mdr);
    double gab_deriv(double rho_a, double rho_b, double mdr);

  public:
    NewP86CFunctional();
    NewP86CFunctional(const Ref &);
    NewP86CFunctional(StateIn &);
    ~NewP86CFunctional();
    void save_data_state(StateOut &);
    int need_density_gradient();
    void point(const PointInputData&, PointOutputData&);
};

/**
   Implements the Slater exchange functional.
*/
class SlaterXFunctional: public DenFunctional {
  protected:
  public:
    SlaterXFunctional();
    SlaterXFunctional(const Ref &);
    SlaterXFunctional(StateIn &);
    ~SlaterXFunctional();
    void save_data_state(StateOut &);
    void point(const PointInputData&, PointOutputData&);
};

/** An abstract base class from which the various VWN (Vosko, Wilk and
    Nusair) local correlation functional (1, 2, 3, 4, 5) classes are
    derived.

    S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys., 58, pp. 1200-1211,
    1980.
*/
class VWNLCFunctional: public LSDACFunctional {
  protected:
    double Ap_, Af_, A_alpha_;
    double x0p_mc_, bp_mc_, cp_mc_, x0f_mc_, bf_mc_, cf_mc_;
    double x0p_rpa_, bp_rpa_, cp_rpa_, x0f_rpa_, bf_rpa_, cf_rpa_;
    double x0_alpha_mc_, b_alpha_mc_, c_alpha_mc_;
    double x0_alpha_rpa_, b_alpha_rpa_, c_alpha_rpa_;
    void init_constants();

    double F(double x, double A, double x0, double b, double c);
    double dFdr_s(double x, double A, double x0, double b, double c);
  public:
    VWNLCFunctional();
    VWNLCFunctional(const Ref &);
    VWNLCFunctional(StateIn &);
    ~VWNLCFunctional();
    void save_data_state(StateOut &);

    virtual
      void point_lc(const PointInputData&, PointOutputData&, double &, double &, double &);
};
    
/** The VWN1LCFunctional computes energies and densities using the
    VWN1 local correlation term (from Vosko, Wilk, and Nusair). */
class VWN1LCFunctional: public VWNLCFunctional {
  protected:
    double x0p_, bp_, cp_, x0f_, bf_, cf_;
  public:
    /// Construct a VWN1 functional using Monte-Carlo parameters.
    VWN1LCFunctional();
    /// Construct a VWN1 functional using the RPA parameters.
    VWN1LCFunctional(int use_rpa);
    /** Construct a VWN1 functional using the Monte-Carlo parameters by
        default.  If rpa is set to true, then load the RPA paramenters.
        Furthermore, each value can be overridden by assigning to
        x0p, bp, cp, x0f, bf, and/or cf.
    */
    VWN1LCFunctional(const Ref &);
    VWN1LCFunctional(StateIn &);
    ~VWN1LCFunctional();
    void save_data_state(StateOut &);

    void point_lc(const PointInputData&, PointOutputData&,
                  double &, double &, double &);
};

/** The VWN2LCFunctional computes energies and densities using the
    VWN2 local correlation term (from Vosko, Wilk, and Nusair). */
class VWN2LCFunctional: public VWNLCFunctional {
  protected:
  public:
    /// Construct a VWN2 functional.
    VWN2LCFunctional();
    /// Construct a VWN2 functional.
    VWN2LCFunctional(const Ref &);
    VWN2LCFunctional(StateIn &);
    ~VWN2LCFunctional();
    void save_data_state(StateOut &);

    void point_lc(const PointInputData&, PointOutputData&, double &, double &, double &);
};


/** The VWN3LCFunctional computes energies and densities using the
    VWN3 local correlation term (from Vosko, Wilk, and Nusair). */
class VWN3LCFunctional: public VWNLCFunctional {
  protected:
    int monte_carlo_prefactor_;
    int monte_carlo_e0_;
  public:
    VWN3LCFunctional(int mcp = 1, int mce0 = 1);
    VWN3LCFunctional(const Ref &);
    VWN3LCFunctional(StateIn &);
    ~VWN3LCFunctional();
    void save_data_state(StateOut &);

    void point_lc(const PointInputData&, PointOutputData&, double &, double &, double &);
};

/** The VWN4LCFunctional computes energies and densities using the
    VWN4 local correlation term (from Vosko, Wilk, and Nusair). */
class VWN4LCFunctional: public VWNLCFunctional {
  protected:
    int monte_carlo_prefactor_;
  public:
    VWN4LCFunctional();
    VWN4LCFunctional(const Ref &);
    VWN4LCFunctional(StateIn &);
    ~VWN4LCFunctional();
    void save_data_state(StateOut &);

    void point_lc(const PointInputData&, PointOutputData&, double &, double &, double &);
};

/** The VWN5LCFunctional computes energies and densities using the
    VWN5 local correlation term (from Vosko, Wilk, and Nusair). */
class VWN5LCFunctional: public VWNLCFunctional {
  protected:
  public:
    VWN5LCFunctional();
    VWN5LCFunctional(const Ref &);
    VWN5LCFunctional(StateIn &);
    ~VWN5LCFunctional();
    void save_data_state(StateOut &);

    void point_lc(const PointInputData&, PointOutputData&, double &, double &, double &);
};

/** Implements the PW92 local (LSDA) correlation term.  This local
    correlation functional is used in PW91 and PBE.

    J. P. Perdew and Y. Wang.  Phys. Rev. B, 45, 13244, 1992.
*/
class PW92LCFunctional: public LSDACFunctional {
  protected:
    double F(double x, double A, double alpha_1, double beta_1, double beta_2, 
             double beta_3, double beta_4, double p);
    double dFdr_s(double x, double A, double alpha_1, double beta_1, double beta_2, 
             double beta_3, double beta_4, double p);
  public:
    PW92LCFunctional();
    PW92LCFunctional(const Ref &);
    PW92LCFunctional(StateIn &);
    ~PW92LCFunctional();
    void save_data_state(StateOut &);

    void point_lc(const PointInputData&, PointOutputData&, double &, double &, double &);
};

/** Implements the PZ81 local (LSDA) correlation functional.  This local
   correlation functional is used in P86.

   J. P. Perdew and A. Zunger, Phys. Rev. B, 23, pp. 5048-5079, 1981.
*/
class PZ81LCFunctional: public LSDACFunctional {
  protected:
    double Fec_rsgt1(double rs, double beta_1, double beta_2, double gamma);
    double dFec_rsgt1_drho(double rs, double beta_1, double beta_2, double gamma,
                           double &dec_drs);
    double Fec_rslt1(double rs, double A, double B, double C, double D);
    double dFec_rslt1_drho(double rs, double A, double B, double C, double D,
                           double &dec_drs);
  public:
    PZ81LCFunctional();
    PZ81LCFunctional(const Ref &);
    PZ81LCFunctional(StateIn &);
    ~PZ81LCFunctional();
    void save_data_state(StateOut &);

    void point_lc(const PointInputData&, PointOutputData&, double &, double &, double &);
};

/** Implements the Xalpha exchange functional */
class XalphaFunctional: public DenFunctional {
  protected:
    double alpha_;
    double factor_;
  public:
    XalphaFunctional();
    XalphaFunctional(const Ref &);
    XalphaFunctional(StateIn &);
    ~XalphaFunctional();
    void save_data_state(StateOut &);

    void point(const PointInputData&, PointOutputData&);

    void print(std::ostream& =ExEnv::out0()) const;
};

/** Implements Becke's 1988 exchange functional.

    A. D. Becke, Phys. Rev. A, 38(6), pp. 3098-3100, 1988.
 */
class Becke88XFunctional: public DenFunctional {
  protected:
    double beta_;
    double beta6_;
  public:
    Becke88XFunctional();
    Becke88XFunctional(const Ref &);
    Becke88XFunctional(StateIn &);
    ~Becke88XFunctional();
    void save_data_state(StateOut &);

    int need_density_gradient();

    void point(const PointInputData&, PointOutputData&);
};

/** Implements the Lee, Yang, and Parr functional.

    B. Miehlich, A. Savin, H. Stoll and H. Preuss, Chem. Phys. Lett.,
    157(3), pp. 200-206, 1989.

    C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B, 37(2), pp 785-789,
    1988.
 */
class LYPCFunctional: public DenFunctional {
  protected:
    double a_;
    double b_;
    double c_;
    double d_;
    void init_constants();
  public:
    LYPCFunctional();
    LYPCFunctional(const Ref &);
    LYPCFunctional(StateIn &);
    ~LYPCFunctional();
    void save_data_state(StateOut &);

    int need_density_gradient();

    void point(const PointInputData&, PointOutputData&);
};

/** Implements the Perdew-Wang 1986 (PW86) Exchange functional.

    J. P. Perdew and Y. Wang, Phys. Rev. B, 33(12), pp 8800-8802, 1986.
*/
class PW86XFunctional: public DenFunctional {
  protected:
    double a_;
    double b_;
    double c_;
    double m_;
    void init_constants();
  public:
    PW86XFunctional();
    PW86XFunctional(const Ref &);
    PW86XFunctional(StateIn &);
    ~PW86XFunctional();
    void save_data_state(StateOut &);

    int need_density_gradient();

    void point(const PointInputData&, PointOutputData&);
};

/** Implements the Perdew-Burke-Ernzerhof (PBE) exchange functional.

    John P. Perdew, Kieron Burke, and Yue Wang, Phys. Rev. B, 54(23),
    pp. 16533-16539, 1996.

    John P. Perdew, Kieron Burke, and Matthias Ernzerhof, Phys. Rev. Lett.,
    77(18), pp. 3865-3868 1996.

    See also the comment and reply discussing the revPBE modification which
    adjusts the value of kappa:

    Yingkai Zhang and Weitao Yang, Phys. Rev. Lett., 80(4), pp. 890, 1998.

    John P. Perdew, Kieron Burke, and Matthias Ernzerhof, Phys. Rev. Lett.,
    80(4), pp. 891, 1998.  */
class PBEXFunctional: public DenFunctional {
  protected:
    double mu;
    double kappa;
    void spin_contrib(const PointInputData::SpinData &,
                      double &mpw, double &dmpw_dr, double &dmpw_dg);
    void init_constants();
  public:
    PBEXFunctional();
    PBEXFunctional(const Ref &);
    PBEXFunctional(StateIn &);
    ~PBEXFunctional();
    void save_data_state(StateOut &);

    int need_density_gradient();

    void point(const PointInputData&, PointOutputData&);
};

/** The Perdew-Wang 1991 exchange functional computes energies and densities
    using the designated local correlation functional.

    J. P. Perdew, Proceedings of the 75. WE-Heraeus-Seminar and 21st Annual
    International Symposium on Electronic Structure of Solids held in
    Gaussig (Germany), March 11-15, 1991, P. Ziesche and H. Eschrig, eds.,
    pp. 11-20.

    J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson,
    and D. J. Singh, Phys. Rev. B, 46, 6671, 1992.  */
class PW91XFunctional: public DenFunctional {
  protected:
    double a;
    double b;
    double c;
    double d;
    double a_x;
    void spin_contrib(const PointInputData::SpinData &,
                      double &mpw, double &dmpw_dr, double &dmpw_dg);
    void init_constants();
  public:
    PW91XFunctional();
    PW91XFunctional(const Ref &);
    PW91XFunctional(StateIn &);
    ~PW91XFunctional();
    void save_data_state(StateOut &);

    int need_density_gradient();

    void point(const PointInputData&, PointOutputData&);
};

/** Implements a modified 1991 Perdew-Wang exchange functional.

    C. Adamo and V. Barone, J. Chem. Phys., 108(2), pp. 664-674, 1998.
*/
class mPW91XFunctional: public DenFunctional {
  protected:
    double b;
    double beta;
    double c;
    double d;
    double a_x;
    double x_d_coef;

    void spin_contrib(const PointInputData::SpinData &,
                      double &mpw, double &dmpw_dr, double &dmpw_dg);
  public:
    enum Func { B88, PW91, mPW91 };

    /// Construct an mPW exchange functional.
    mPW91XFunctional();
    /** Construct an mPW form exchange functional using the given
        functional variant.  The variant can be B88, PW91, or mPW91. */
    mPW91XFunctional(Func variant);
    /** Construct an mPW form exchange functional.
        The following keywords are recognized:
        


          
constants
 This can be B88 to give the Becke88
          exchange functional; PW91, to give results similar to the PW91
          exchange functional; or mPW91, to give the new functional
          developed by Adamo and Barone.

          
b

          
beta

          
c
 
          
d

          
x_d_coef
  The coefficient of \f$x^d\f$,
          where \f$x\f$ is the reduced gradient.
        


    */
    mPW91XFunctional(const Ref &);
    mPW91XFunctional(StateIn &);
    ~mPW91XFunctional();
    void save_data_state(StateOut &);

    int need_density_gradient();

    void point(const PointInputData&, PointOutputData&);

    void init_constants(Func);
};

/** Implements the Gill 1996 (G96) exchange functional.

    P. M. W. Gill, Mol. Phys., 89(2), pp. 433-445, 1996.
*/
class G96XFunctional: public DenFunctional {
  protected:
    double b_;
    void init_constants();
  public:
    G96XFunctional();
    G96XFunctional(const Ref &);
    G96XFunctional(StateIn &);
    ~G96XFunctional();
    void save_data_state(StateOut &);

    int need_density_gradient();

    void point(const PointInputData&, PointOutputData&);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/dft/hsosks.cc0000644001335200001440000003451107461573063020416 0ustar  cljanssusers//
// hsosks.cc --- implementation of restricted open shell Kohn-Sham SCF
// derived from clks.cc
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 
#include 
#include 

#include 

#include 

#include 
#include 
#include 
#include 
#include 

#include 

using namespace std;
using namespace sc;

///////////////////////////////////////////////////////////////////////////
// HSOSKS

static ClassDesc HSOSKS_cd(
  typeid(HSOSKS),"HSOSKS",1,"public HSOSSCF",
  0, create, create);

HSOSKS::HSOSKS(StateIn& s) :
  SavableState(s),
  HSOSSCF(s)
{
  exc_=0;
  integrator_ << SavableState::restore_state(s);
  functional_ << SavableState::restore_state(s);
  vxc_a_ = basis_matrixkit()->symmmatrix(so_dimension());
  vxc_a_.restore(s);
  vxc_b_ = basis_matrixkit()->symmmatrix(so_dimension());
  vxc_b_.restore(s);
}

HSOSKS::HSOSKS(const Ref& keyval) :
  HSOSSCF(keyval)
{
  exc_=0;
  integrator_ << keyval->describedclassvalue("integrator");
  if (integrator_.null()) integrator_ = new RadialAngularIntegrator();

  functional_ << keyval->describedclassvalue("functional");
  if (functional_.null()) {
    ExEnv::outn() << "ERROR: " << class_name() << ": no \"functional\" given" << endl;
    abort();
  }
}

HSOSKS::~HSOSKS()
{
}

void
HSOSKS::save_data_state(StateOut& s)
{
  HSOSSCF::save_data_state(s);
  SavableState::save_state(integrator_.pointer(),s);
  SavableState::save_state(functional_.pointer(),s);
  vxc_a_.save(s);
  vxc_b_.save(s);
}

int
HSOSKS::value_implemented() const
{
  return 1;
}

int
HSOSKS::gradient_implemented() const
{
  return 1;
}

void
HSOSKS::print(ostream&o) const
{
  o << indent
    << "Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:" << endl;
  o << incindent;
  HSOSSCF::print(o);
  o << indent << "Functional:" << endl;
  o << incindent;
  functional_->print(o);
  o << decindent;
  o << indent << "Integrator:" << endl;
  o << incindent;
  integrator_->print(o);
  o << decindent;
  o << decindent;
}

double
HSOSKS::scf_energy()
{
  double ehf = HSOSSCF::scf_energy();

  return ehf+exc_;
}

RefSymmSCMatrix
HSOSKS::effective_fock()
{
  RefSymmSCMatrix mofock(oso_dimension(), basis_matrixkit());
  mofock.assign(0.0);

  RefSymmSCMatrix mofocko(oso_dimension(), basis_matrixkit());
  mofocko.assign(0.0);

  // use eigenvectors if oso_scf_vector_ is null
  if (oso_scf_vector_.null()) {
    mofock.accumulate_transform(eigenvectors(), fock(0)+cl_vxc(),
                                SCMatrix::TransposeTransform);
    mofocko.accumulate_transform(eigenvectors(), fock(1)+op_vxc(),
                                 SCMatrix::TransposeTransform);
  } else {
    RefSCMatrix so_to_oso_tr = so_to_orthog_so().t();
    mofock.accumulate_transform(so_to_oso_tr * oso_scf_vector_,
                                fock(0)+cl_vxc(),
                                SCMatrix::TransposeTransform);
    mofocko.accumulate_transform(so_to_oso_tr * oso_scf_vector_,
                                 fock(1)+op_vxc(),
                                 SCMatrix::TransposeTransform);
  }

  Ref op = new GSGeneralEffH(this);
  mofock.element_op(op, mofocko);

  return mofock;
}

RefSymmSCMatrix
HSOSKS::lagrangian()
{
  RefSCMatrix so_to_oso_tr = so_to_orthog_so().t();

  RefSymmSCMatrix mofock(oso_dimension(), basis_matrixkit());
  mofock.assign(0.0);
  mofock.accumulate_transform(so_to_oso_tr * oso_scf_vector_,
                              cl_fock_.result_noupdate()+cl_vxc(),
                              SCMatrix::TransposeTransform);

  RefSymmSCMatrix mofocko(oso_dimension(), basis_matrixkit());
  mofocko.assign(0.0);
  mofocko.accumulate_transform(so_to_oso_tr * oso_scf_vector_,
                               op_fock_.result_noupdate()+op_vxc(),
                               SCMatrix::TransposeTransform);

  mofock.scale(2.0);
  
  Ref op = new MOLagrangian(this);
  mofock.element_op(op, mofocko);
  mofocko=0;

  // transform MO lagrangian to SO basis
  RefSymmSCMatrix so_lag(so_dimension(), basis_matrixkit());
  so_lag.assign(0.0);
  so_lag.accumulate_transform(so_to_oso_tr * oso_scf_vector_, mofock);
  
  // and then from SO to AO
  Ref pl = integral()->petite_list();
  RefSymmSCMatrix ao_lag = pl->to_AO_basis(so_lag);

  ao_lag.scale(-1.0);

  return ao_lag;
}

Ref
HSOSKS::extrap_data()
{
  Ref data =
    new SymmSCMatrix4SCExtrapData(cl_fock_.result_noupdate(),
                                  op_fock_.result_noupdate(),
                                  vxc_a_, vxc_b_);
  return data;
}

//////////////////////////////////////////////////////////////////////////////

void
HSOSKS::ao_fock(double accuracy)
{
  Ref pl = integral()->petite_list(basis());
  
  // calculate G.  First transform cl_dens_diff_ to the AO basis, then
  // scale the off-diagonal elements by 2.0
  RefSymmSCMatrix dd = cl_dens_diff_;
  cl_dens_diff_ = pl->to_AO_basis(dd);
  cl_dens_diff_->scale(2.0);
  cl_dens_diff_->scale_diagonal(0.5);

  RefSymmSCMatrix ddo = op_dens_diff_;
  op_dens_diff_ = pl->to_AO_basis(ddo);
  op_dens_diff_->scale(2.0);
  op_dens_diff_->scale_diagonal(0.5);
  
  // now try to figure out the matrix specialization we're dealing with
  // if we're using Local matrices, then there's just one subblock, or
  // see if we can convert G and P to local matrices
  if (local_ || local_dens_) {
    double *gmat, *gmato, *pmat, *pmato;
    
    // grab the data pointers from the G and P matrices
    RefSymmSCMatrix gtmp = get_local_data(cl_gmat_, gmat, SCF::Accum);
    RefSymmSCMatrix ptmp = get_local_data(cl_dens_diff_, pmat, SCF::Read);
    RefSymmSCMatrix gotmp = get_local_data(op_gmat_, gmato, SCF::Accum);
    RefSymmSCMatrix potmp = get_local_data(op_dens_diff_, pmato, SCF::Read);

    signed char * pmax = init_pmax(pmat);
  
//      LocalHSOSKSContribution lclc(gmat, pmat, gmato, pmato, functional_->a0());
//      LocalGBuild
//        gb(lclc, tbi_, pl, basis(), scf_grp_, pmax, desired_value_accuracy()/100.0);
//      gb.run();
    int i;
    int nthread = threadgrp_->nthread();
    LocalGBuild **gblds =
      new LocalGBuild*[nthread];
    LocalHSOSKSContribution **conts = new LocalHSOSKSContribution*[nthread];
    
    double **gmats = new double*[nthread];
    gmats[0] = gmat;
    double **gmatos = new double*[nthread];
    gmatos[0] = gmato;
    
    Ref bs = basis();
    int ntri = i_offset(bs->nbasis());

    double gmat_accuracy = accuracy;
    if (min_orthog_res() < 1.0) { gmat_accuracy *= min_orthog_res(); }

    for (i=0; i < nthread; i++) {
      if (i) {
        gmats[i] = new double[ntri];
        memset(gmats[i], 0, sizeof(double)*ntri);
        gmatos[i] = new double[ntri];
        memset(gmatos[i], 0, sizeof(double)*ntri);
      }
      conts[i] = new LocalHSOSKSContribution(gmats[i], pmat, gmatos[i], pmato,
                                             functional_->a0());
      gblds[i] = new LocalGBuild(*conts[i], tbis_[i],
        pl, bs, scf_grp_, pmax, gmat_accuracy, nthread, i
        );

      threadgrp_->add_thread(i, gblds[i]);
    }

    tim_enter("start thread");
    if (threadgrp_->start_threads() < 0) {
      ExEnv::err0() << indent
           << "HSOSKS: error starting threads" << endl;
      abort();
    }
    tim_exit("start thread");

    tim_enter("stop thread");
    if (threadgrp_->wait_threads() < 0) {
      ExEnv::err0() << indent
           << "HSOSKS: error waiting for threads" << endl;
      abort();
    }
    tim_exit("stop thread");
      
    double tnint=0;
    for (i=0; i < nthread; i++) {
      tnint += gblds[i]->tnint;

      if (i) {
        for (int j=0; j < ntri; j++) {
          gmat[j] += gmats[i][j];
          gmato[j] += gmatos[i][j];
        }
        delete[] gmats[i];
        delete[] gmatos[i];
      }

      delete gblds[i];
      delete conts[i];
    }

    delete[] gmats;
    delete[] gmatos;
    delete[] gblds;
    delete[] conts;

    delete[] pmax;

    scf_grp_->sum(&tnint, 1, 0, 0);
    ExEnv::out0() << indent << scprintf("%20.0f integrals\n", tnint);
    
    // if we're running on multiple processors, then sum the G matrices
    if (scf_grp_->n() > 1) {
      scf_grp_->sum(gmat, i_offset(basis()->nbasis()));
      scf_grp_->sum(gmato, i_offset(basis()->nbasis()));
    }
    
    // if we're running on multiple processors, or we don't have local
    // matrices, then accumulate gtmp back into G
    if (!local_ || scf_grp_->n() > 1) {
      cl_gmat_->convert_accumulate(gtmp);
      op_gmat_->convert_accumulate(gotmp);
    }
  }

  // for now quit
  else {
    ExEnv::err0() << indent << "Cannot yet use anything but Local matrices\n";
    abort();
  }

  RefSymmSCMatrix dens_a = alpha_ao_density();
  RefSymmSCMatrix dens_b = beta_ao_density();
  integrator_->set_compute_potential_integrals(1);
  integrator_->set_accuracy(accuracy);
  integrator_->integrate(functional_, dens_a, dens_b);
  exc_ = integrator_->value();
  vxc_a_ = dens_a.clone();
  vxc_a_->assign((double*)integrator_->alpha_vmat());
  vxc_a_ = pl->to_SO_basis(vxc_a_);
  vxc_b_ = dens_b.clone();
  vxc_b_->assign((double*)integrator_->beta_vmat());
  vxc_b_ = pl->to_SO_basis(vxc_b_);
  
  // get rid of AO delta P
  cl_dens_diff_ = dd;
  dd = cl_dens_diff_.clone();

  op_dens_diff_ = ddo;
  ddo = op_dens_diff_.clone();

  // now symmetrize the skeleton G matrix, placing the result in dd
  RefSymmSCMatrix skel_gmat = cl_gmat_.copy();
  skel_gmat.scale(1.0/(double)pl->order());
  pl->symmetrize(skel_gmat,dd);

  skel_gmat = op_gmat_.copy();
  skel_gmat.scale(1.0/(double)pl->order());
  pl->symmetrize(skel_gmat,ddo);
  
  // F = H+G
  cl_fock_.result_noupdate().assign(hcore_);
  cl_fock_.result_noupdate().accumulate(dd);

  // Fo = H+G-Go
  op_fock_.result_noupdate().assign(cl_fock_.result_noupdate());
  ddo.scale(-1.0);
  op_fock_.result_noupdate().accumulate(ddo);
  ddo=0;

  dd.assign(0.0);
  accumddh_->accum(dd);
  cl_fock_.result_noupdate().accumulate(dd);
  op_fock_.result_noupdate().accumulate(dd);
  dd=0;

  cl_fock_.computed()=1;
  op_fock_.computed()=1;
}

/////////////////////////////////////////////////////////////////////////////

void
HSOSKS::two_body_energy(double &ec, double &ex)
{
  tim_enter("hsosks e2");
  ec = 0.0;
  ex = 0.0;
  if (local_ || local_dens_) {
    // grab the data pointers from the G and P matrices
    double *dpmat;
    double *spmat;
    tim_enter("local data");
    RefSymmSCMatrix ddens = beta_ao_density();
    RefSymmSCMatrix sdens = alpha_ao_density() - ddens;
    ddens->scale(2.0);
    ddens->accumulate(sdens);
    ddens->scale(2.0);
    ddens->scale_diagonal(0.5);
    sdens->scale(2.0);
    sdens->scale_diagonal(0.5);
    RefSymmSCMatrix dptmp = get_local_data(ddens, dpmat, SCF::Read);
    RefSymmSCMatrix sptmp = get_local_data(sdens, spmat, SCF::Read);
    tim_exit("local data");

    // initialize the two electron integral classes
    Ref tbi = integral()->electron_repulsion();
    tbi->set_integral_storage(0);

    signed char * pmax = init_pmax(dpmat);
  
    LocalHSOSKSEnergyContribution lclc(dpmat, spmat, functional_->a0());
    Ref pl = integral()->petite_list();
    LocalGBuild
      gb(lclc, tbi, pl, basis(), scf_grp_, pmax,
         desired_value_accuracy()/100.0);
    gb.run();

    delete[] pmax;

    ec = lclc.ec;
    ex = lclc.ex;
  }
  else {
    ExEnv::err0() << indent << "Cannot yet use anything but Local matrices\n";
    abort();
  }
  tim_exit("hsoshf e2");
}

/////////////////////////////////////////////////////////////////////////////

void
HSOSKS::two_body_deriv(double * tbgrad)
{
  tim_enter("grad");

  int natom3 = 3*molecule()->natom();

  tim_enter("two-body");
  double *hfgrad = new double[natom3];
  memset(hfgrad,0,sizeof(double)*natom3);
  two_body_deriv_hf(hfgrad,functional_->a0());
  //print_natom_3(hfgrad, "Two-body contribution to DFT gradient");
  tim_exit("two-body");

  double *dftgrad = new double[natom3];
  memset(dftgrad,0,sizeof(double)*natom3);
  RefSymmSCMatrix dens_a = alpha_ao_density();
  RefSymmSCMatrix dens_b = beta_ao_density();
  integrator_->init(this);
  integrator_->set_compute_potential_integrals(0);
  integrator_->set_accuracy(desired_gradient_accuracy());
  integrator_->integrate(functional_, dens_a, dens_b, dftgrad);
  // must unset the wavefunction so we don't have a circular list that
  // will not be freed with the reference counting memory manager
  integrator_->done();
  //print_natom_3(dftgrad, "E-X contribution to DFT gradient");

  scf_grp_->sum(dftgrad, natom3);

  for (int i=0; iinit(this);
  HSOSSCF::init_vector();
}

void
HSOSKS::done_vector()
{
  integrator_->done();
  HSOSSCF::done_vector();
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/dft/hsosks.h��������������������������������������������������������0000644�0013352�0000144�00000005443�10161342721�020244� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// hsosks.h --- definition of the restricted open shell Kohn-Sham SCF class
// derived from clks.h
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_dft_hsosks_h
#define _chemistry_qc_dft_hsosks_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 
#include 

namespace sc {

// //////////////////////////////////////////////////////////////////////////

/**
   This provides a Kohn-Sham implementation for restricted-orbital
   high-spin open-shell systems.
 */
class HSOSKS: public HSOSSCF {
  protected:
    Ref integrator_;
    Ref functional_;
    RefSymmSCMatrix vxc_a_;
    RefSymmSCMatrix vxc_b_;

    RefSymmSCMatrix cl_vxc();
    RefSymmSCMatrix op_vxc();
    
  public:
    HSOSKS(StateIn&);
    /**
       This KeyVal constructor reads the following keywords:
        


       
integrator
Specifies the DenIntegrator that will be
       used to integrate the density functional.  The default is
       RadialAngularIntegrator.

       
functional
Specifies the DenFunctional that will be
       used to compute the exchange/correlation contribution.  This is no
       default.

       

    */
    HSOSKS(const Ref&);
    ~HSOSKS();

    void save_data_state(StateOut&);

    void print(std::ostream&o=ExEnv::out0()) const;

    void two_body_energy(double &ec, double &ex);

    int value_implemented() const;
    int gradient_implemented() const;

  protected:
    void ao_fock(double accuracy);
    double exc_;
    double scf_energy();
    Ref extrap_data();
    RefSymmSCMatrix effective_fock();

    void init_vector();
    void done_vector();
    
    void two_body_deriv(double*);

    RefSymmSCMatrix lagrangian();
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/dft/hsoskstmpl.h0000644001335200001440000000500107452522322021135 0ustar  cljanssusers
namespace sc {

class LocalHSOSKSContribution {
  private:
    double * const gmat;
    double * const gmato;
    double * const pmat;
    double * const pmato;
    double a0;

  public:
    LocalHSOSKSContribution(double *g, double *p, double *go, double *po,
                          double _a0) :
      gmat(g), gmato(go), pmat(p), pmato(po), a0(_a0) {}
    ~LocalHSOSKSContribution() {}

    void set_bound(double, double) {}

    inline void cont1(int ij, int kl, double val) {
      gmat[ij] += val*pmat[kl];
      gmat[kl] += val*pmat[ij];
    }
    
    inline void cont2(int ij, int kl, double val) {
      val *= 0.25*a0;
      gmat[ij] -= val*pmat[kl];
      gmat[kl] -= val*pmat[ij];

      gmato[ij] += val*pmato[kl];
      gmato[kl] += val*pmato[ij];
    }
    
    inline void cont3(int ij, int kl, double val) {
      val *= 0.5*a0;
      gmat[ij] -= val*pmat[kl];
      gmat[kl] -= val*pmat[ij];

      gmato[ij] += val*pmato[kl];
      gmato[kl] += val*pmato[ij];
    }
    
    inline void cont4(int ij, int kl, double val) {
      gmat[ij] += (1.0 - 0.25*a0)*val*pmat[kl];
      gmat[kl] += (1.0 - 0.25*a0)*val*pmat[ij];

      gmato[ij] += a0*0.25*val*pmato[kl];
      gmato[kl] += a0*0.25*val*pmato[ij];
    }
    
    inline void cont5(int ij, int kl, double val) {
      gmat[ij] += (1.0 - 0.5*a0)*val*pmat[kl];
      gmat[kl] += (1.0 - 0.5*a0)*val*pmat[ij];

      gmato[ij] += 0.5*a0*val*pmato[kl];
      gmato[kl] += 0.5*a0*val*pmato[ij];
    }
};

class LocalHSOSKSEnergyContribution {
  private:
    double * const pmat;
    double * const pmato;
    double a0;

  public:
    double ec;
    double ex;
    
    LocalHSOSKSEnergyContribution(double *p, double *po,
                                double _a0) : pmat(p), pmato(po), a0(_a0) {
      ec=ex=0;
    }

    ~LocalHSOSKSEnergyContribution() {}

    void set_bound(double, double) {}

    inline void cont1(int ij, int kl, double val) {
      ec += val*pmat[ij]*pmat[kl];
    }
    
    inline void cont2(int ij, int kl, double val) {
      ex -= a0*0.25*val*(pmat[ij]*pmat[kl] + pmato[ij]*pmato[kl]);
    }
    
    inline void cont3(int ij, int kl, double val) {
      ex -= a0*0.5*val*(pmat[ij]*pmat[kl] + pmato[ij]*pmato[kl]);
    }
    
    inline void cont4(int ij, int kl, double val) {
      ec += val*pmat[ij]*pmat[kl];
      ex -= a0*0.25*val*(pmat[ij]*pmat[kl] + pmato[ij]*pmato[kl]);
    }
    
    inline void cont5(int ij, int kl, double val) {
      ec += val*pmat[ij]*pmat[kl];
      ex -= a0*0.5*val*(pmat[ij]*pmat[kl] + pmato[ij]*pmato[kl]);
    }
};

}
mpqc-2.3.1/src/lib/chemistry/qc/dft/integrator.cc0000644001335200001440000017564410274711275021272 0ustar  cljanssusers//
// integrator.cc
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

namespace sc {

#ifdef EXPLICIT_TEMPLATE_INSTANTIATION
template void delete_c_array2 >(Ref**);
template Ref**
  new_c_array2 >(int,int,Ref);
template void delete_c_array3 >(Ref***);
template Ref***
  new_c_array3 >(int,int,int,Ref);

template void delete_c_array2 >(Ref**);
template Ref**
  new_c_array2 >(int,int,Ref);
template void delete_c_array3 >(Ref***);
template Ref***
  new_c_array3 >(int,int,int,Ref);
#endif

//#define CHECK_ALIGN(v) if(int(&v)&7)ExEnv::outn()<<"Bad Alignment: "<< ## v < &mol, int iatom)
{
  double r = mol->atominfo()->maxprob_radius(mol->Z(iatom));
  if (r == 0) {
      static bool warned = false;
      if (!warned) {
          ExEnv::out0()
              << indent << "WARNING: BeckeIntegrationWeight usually uses the atomic maximum" << std::endl
              << indent << "         probability radius, however this is not available for" << std::endl
              << indent << "         one of the atoms in your system. The Bragg radius will" << std::endl
              << indent << "         be used instead." << std::endl;
          warned = true;
        }
      r = mol->atominfo()->bragg_radius(mol->Z(iatom));
    }
  if (r == 0) {
      ExEnv::out0()
          << indent << "ERROR: BeckeIntegrationWeight could not find a maximum probability" << std::endl
          << indent << "       or a Bragg radius for an atom" << std::endl;
      abort();
    }
  return r;
}

///////////////////////////////////////////////////////////////////////////
// DenIntegratorThread

//ThreadLock *tlock;

class DenIntegratorThread: public Thread {
  protected:
    // data common to all threads
    int nthread_;
    int nshell_;
    int nbasis_;
    int natom_;
    int n_integration_center_;
    DenIntegrator *integrator_;
    int spin_polarized_;
    int need_hessian_;
    int need_gradient_;
    GaussianBasisSet *basis_;
    bool linear_scaling_;
    bool use_dmat_bound_;
    double value_;
    DenFunctional *func_;

    double accuracy_;
    int compute_potential_integrals_;

    // data local to thread
    int ithread_;
    Ref den_;
    double *alpha_vmat_; // lower triangle of xi_i(r) v(r) xi_j(r) integrals
    double *beta_vmat_; // lower triangle of xi_i(r) v(r) xi_j(r) integrals
    double *nuclear_gradient_;
    double *w_gradient_;
    double *f_gradient_;

  public:
    DenIntegratorThread(int ithread, int nthread,
                        DenIntegrator *integrator,
                        DenFunctional *func,
                        const Ref &den,
                        int linear_scaling,
                        int use_dmat_bound,
                        double accuracy,
                        int compute_potential_integrals,
                        int need_nuclear_gradient);
    virtual ~DenIntegratorThread();
    double do_point(int iatom, const SCVector3 &r,
                    double weight, double multiplier,
                    double *nuclear_gradient,
                    double *f_gradient, double *w_gradient);
    double *nuclear_gradient() { return nuclear_gradient_; }
    double *alpha_vmat() { return alpha_vmat_; }
    double *beta_vmat() { return beta_vmat_; }
    double value() { return value_; }
};

DenIntegratorThread::DenIntegratorThread(int ithread, int nthread,
                                         DenIntegrator *integrator,
                                         DenFunctional *func,
                                         const Ref &den,
                                         int linear_scaling,
                                         int use_dmat_bound,
                                         double accuracy,
                                         int compute_potential_integrals,
                                         int need_nuclear_gradient)
{
  value_ = 0.0;

  den_ = den;
  ithread_ = ithread;
  nthread_ = nthread;
  integrator_ = integrator;
  spin_polarized_ = integrator->wavefunction()->spin_polarized();
  nshell_ = integrator->wavefunction()->basis()->nshell();
  nbasis_ = integrator->wavefunction()->basis()->nbasis();
  natom_ = integrator->wavefunction()->molecule()->natom();
  n_integration_center_
      = integrator->wavefunction()->molecule()->n_non_q_atom();
  need_gradient_ = func->need_density_gradient();
  need_hessian_ = func->need_density_hessian();
  basis_ = integrator->wavefunction()->basis().pointer();
  linear_scaling_ = linear_scaling;
  use_dmat_bound_ = use_dmat_bound;
  func_ = func;
  accuracy_ = accuracy;
  compute_potential_integrals_ = compute_potential_integrals;
  den_->set_accuracy(accuracy);

  if (need_nuclear_gradient) {
      nuclear_gradient_ = new double[3*natom_];
      memset(nuclear_gradient_, 0, 3*natom_*sizeof(double));
    }
  else nuclear_gradient_ = 0;

  alpha_vmat_ = 0;
  beta_vmat_ = 0;
  if (compute_potential_integrals_) {
      int ntri = (nbasis_*(nbasis_+1))/2;
      alpha_vmat_ = new double[ntri];
      memset(alpha_vmat_, 0, sizeof(double)*ntri);
      if (spin_polarized_) {
          beta_vmat_ = new double[ntri];
          memset(beta_vmat_, 0, sizeof(double)*ntri);
        }
    }

  w_gradient_ = 0;
  f_gradient_ = 0;
  if (nuclear_gradient_) {
      w_gradient_ = new double[n_integration_center_*3];
      f_gradient_ = new double[natom_*3];
    }
}

DenIntegratorThread::~DenIntegratorThread()
{
  delete[] alpha_vmat_;
  delete[] beta_vmat_;
  delete[] nuclear_gradient_;
  delete[] f_gradient_;
  delete[] w_gradient_;
}

///////////////////////////////////////////////////////////////////////////
// DenIntegrator

static ClassDesc DenIntegrator_cd(
  typeid(DenIntegrator),"DenIntegrator",1,"public SavableState",
  0, 0, 0);

DenIntegrator::DenIntegrator(StateIn& s):
  SavableState(s)
{
  init_object();
  s.get(linear_scaling_);
  s.get(use_dmat_bound_);
}

DenIntegrator::DenIntegrator()
{
  init_object();
}

DenIntegrator::DenIntegrator(const Ref& keyval)
{
  init_object();

  linear_scaling_ = keyval->booleanvalue("linear_scaling",
                                         KeyValValueboolean(linear_scaling_));
  use_dmat_bound_ = keyval->booleanvalue("use_dmat_bound",
                                         KeyValValueboolean(use_dmat_bound_));
}

DenIntegrator::~DenIntegrator()
{
}

void
DenIntegrator::save_data_state(StateOut& s)
{
  s.put(linear_scaling_);
  s.put(use_dmat_bound_);
}

void
DenIntegrator::init_object()
{
  threadgrp_ = ThreadGrp::get_default_threadgrp();
  messagegrp_ = MessageGrp::get_default_messagegrp();
  compute_potential_integrals_ = 0;
  accuracy_ = DBL_EPSILON;
  linear_scaling_ = 1;
  use_dmat_bound_ = 1;
  alpha_vmat_ = 0;
  beta_vmat_ = 0;
}

void
DenIntegrator::set_compute_potential_integrals(int i)
{
  compute_potential_integrals_=i;
}

void
DenIntegrator::init(const Ref &wfn)
{
  wfn_ = wfn;
  den_ = new BatchElectronDensity(wfn,accuracy_);
  den_->set_linear_scaling(linear_scaling_);
  den_->set_use_dmat_bound(use_dmat_bound_);
  den_->init(false);
}

void
DenIntegrator::set_accuracy(double a)
{
  accuracy_ = a;
  if (den_.nonnull()) den_->set_accuracy(a);
}

void
DenIntegrator::done()
{
  wfn_ = 0;
  den_ = 0;
}

void
DenIntegrator::init_integration(const Ref &func,
                                const RefSymmSCMatrix& densa,
                                const RefSymmSCMatrix& densb,
                                double *nuclear_gradient)
{
  int i;
  value_ = 0.0;

  func->set_compute_potential(
      compute_potential_integrals_ || nuclear_gradient != 0);

  spin_polarized_ = wfn_->spin_polarized();
  func->set_spin_polarized(spin_polarized_);

  natom_ = wfn_->molecule()->natom();
  n_integration_center_
      = wfn_->molecule()->n_non_q_atom();

  nshell_ = wfn_->basis()->nshell();
  nbasis_ = wfn_->basis()->nbasis();
   
  den_->set_densities(densa,densb);

  delete[] alpha_vmat_;
  delete[] beta_vmat_;
  alpha_vmat_ = 0;
  beta_vmat_ = 0;
  if (compute_potential_integrals_) {
      int ntri = (nbasis_*(nbasis_+1))/2;
      alpha_vmat_ = new double[ntri];
      memset(alpha_vmat_, 0, sizeof(double)*ntri);
      if (spin_polarized_) {
          beta_vmat_ = new double[ntri];
          memset(beta_vmat_, 0, sizeof(double)*ntri);
        }
    }
}

void
DenIntegrator::done_integration()
{
  messagegrp_->sum(value_);
  if (compute_potential_integrals_) {
      int ntri = (nbasis_*(nbasis_+1))/2;
      messagegrp_->sum(alpha_vmat_,ntri);
      if (spin_polarized_) {
          messagegrp_->sum(beta_vmat_,ntri);
        }
    }
}

double
DenIntegratorThread::do_point(int iatom, const SCVector3 &r,
                        double weight, double multiplier,
                        double *nuclear_gradient,
                        double *f_gradient, double *w_gradient)
{
  int i,j;
  double w_mult = weight * multiplier;

  CHECK_ALIGN(w_mult);

  PointInputData id(r);

  den_->compute_density(r,
                        &id.a.rho,
                        (need_gradient_?id.a.del_rho:0),
                        (need_hessian_?id.a.hes_rho:0),
                        &id.b.rho,
                        (need_gradient_?id.b.del_rho:0),
                        (need_hessian_?id.b.hes_rho:0));

  id.compute_derived(spin_polarized_, need_gradient_, need_hessian_);

  int ncontrib = den_->ncontrib();
  int *contrib = den_->contrib();
  int ncontrib_bf = den_->ncontrib_bf();
  int *contrib_bf = den_->contrib_bf();
  double *bs_values = den_->bs_values();
  double *bsg_values = den_->bsg_values();
  double *bsh_values = den_->bsh_values();

  PointOutputData od;
  if ( (id.a.rho + id.b.rho) > 1e2*DBL_EPSILON) {
      if (nuclear_gradient == 0) {
          func_->point(id, od);
        }
      else {
          func_->gradient(id, od, f_gradient, iatom, basis_,
                          den_->alpha_density_matrix(),
                          den_->beta_density_matrix(),
                          ncontrib, contrib,
                          ncontrib_bf, contrib_bf,
                          bs_values, bsg_values,
                          bsh_values);
        }
    }
  else {
      return id.a.rho + id.b.rho;
    }
  
  value_ += od.energy * w_mult;

  if (compute_potential_integrals_) {
      // the contribution to the potential integrals
      if (need_gradient_) {
          double gradsa[3], gradsb[3];
          gradsa[0] = w_mult*(2.0*od.df_dgamma_aa*id.a.del_rho[0] +
                                  od.df_dgamma_ab*id.b.del_rho[0]);
          gradsa[1] = w_mult*(2.0*od.df_dgamma_aa*id.a.del_rho[1] +
                                 od.df_dgamma_ab*id.b.del_rho[1]);
          gradsa[2] = w_mult*(2.0*od.df_dgamma_aa*id.a.del_rho[2] +
                                  od.df_dgamma_ab*id.b.del_rho[2]);
          double drhoa = w_mult*od.df_drho_a, drhob=0.0;
          if (spin_polarized_) {
              drhob = w_mult*od.df_drho_b;
              gradsb[0] = w_mult*(2.0*od.df_dgamma_bb*id.b.del_rho[0] +
                                      od.df_dgamma_ab*id.a.del_rho[0]);
              gradsb[1] = w_mult*(2.0*od.df_dgamma_bb*id.b.del_rho[1] +
                                      od.df_dgamma_ab*id.a.del_rho[1]);
              gradsb[2] = w_mult*(2.0*od.df_dgamma_bb*id.b.del_rho[2] +
                                      od.df_dgamma_ab*id.a.del_rho[2]);
            }

          for (int j=0; j>1;

              for (int k=0; k <= j; k++) {
                  int kt = contrib_bf[k];
                  int jtkt = jtoff + kt;

                  double dfdga_phi_n = gradsa[0]*bsg_values[k*3+0] +
                                       gradsa[1]*bsg_values[k*3+1] +
                                       gradsa[2]*bsg_values[k*3+2];
                  alpha_vmat_[jtkt] += vamu * bs_values[k] +
                                     dfdga_phi_n * bs_values[j];
                  if (spin_polarized_) {
                      double dfdgb_phi_n = gradsb[0]*bsg_values[k*3+0] +
                                           gradsb[1]*bsg_values[k*3+1] +
                                           gradsb[2]*bsg_values[k*3+2];
                      beta_vmat_[jtkt] += vbmu * bs_values[k] +
                                          dfdgb_phi_n * bs_values[j];
                    }
                }
            }
        }
      else {
          double drhoa = w_mult*od.df_drho_a;
          double drhob = w_mult*od.df_drho_b;
          for (int j=0; j>1;
              for (int k=0; k <= j; k++) {
                  int kt = contrib_bf[k];
                  int jtkt = jtoff + kt;
                  double bsk = bs_values[k];
                  alpha_vmat_[jtkt] += dfa_phi_m * bsk;
                  if (spin_polarized_)
                      beta_vmat_[jtkt] += dfb_phi_m * bsk;
                }
            }
        }
    }

  if (nuclear_gradient != 0) {
      // the contribution from f dw/dx
      if (w_gradient) {
          for (int icenter = 0; icentermolecule()->non_q_atom(icenter);
              for (int ixyz=0; ixyz<3; ixyz++) {
                  nuclear_gradient[iatom*3+ixyz]
                      += w_gradient[icenter*3+ixyz] * od.energy * multiplier;
                }
            }
        }
      // the contribution from (df/dx) w
      for (i=0; i& keyval)
{
}

IntegrationWeight::~IntegrationWeight()
{
}

void
IntegrationWeight::save_data_state(StateOut& s)
{
}

void
IntegrationWeight::init(const Ref &mol, double tolerance)
{
  mol_ = mol;
  tol_ = tolerance;
}

void
IntegrationWeight::done()
{
}

void
IntegrationWeight::fd_w(int icenter, SCVector3 &point,
                        double *fd_grad_w)
{
  if (!fd_grad_w) return;
  double delta = 0.001;
  int natom = mol_->natom();
  Ref molsav = mol_;
  Ref dmol = new Molecule(*mol_.pointer());
  for (int i=0; ir(i,j) += delta;
          if (icenter == i) point[j] += delta;
          init(dmol,tol_);
          double w_plus = w(icenter, point);
          dmol->r(i,j) -= 2*delta;
          if (icenter == i) point[j] -= 2*delta;
          init(dmol,tol_);
          double w_minus = w(icenter, point);
          dmol->r(i,j) += delta;
          if (icenter == i) point[j] += delta;
          fd_grad_w[i*3+j] = (w_plus-w_minus)/(2.0*delta);
//            ExEnv::outn() << scprintf("%d,%d %12.10f %12.10f %12.10f",
//                             i,j,w_plus,w_minus,fd_grad_w[i*3+j])
//                 << endl;
        }
    }
  init(molsav, tol_);
}

void
IntegrationWeight::test(int icenter, SCVector3 &point)
{
  int natom = mol_->natom();
  int natom3 = natom*3;

  // tests over sums of weights 
  int i;
  double sum_weight = 0.0;
  for (i=0; i DBL_EPSILON) {
      ExEnv::out0() << "IntegrationWeight::test: failed on weight" << endl;
      ExEnv::out0() << "sum_w = " << sum_weight << endl;
    }

  // finite displacement tests of weight gradients
  double *fd_grad_w = new double[natom3];
  double *an_grad_w = new double[natom3];
  w(icenter, point, an_grad_w);
  fd_w(icenter, point, fd_grad_w);
  for (i=0; i 0.00001 && err/mag > 0.01) bad = 1;
      else if (err > 0.00001) bad = 1;
      if (bad) {
          ExEnv::out0() << "iatom = " << i/3
               << " ixyx = " << i%3
               << " icenter = " << icenter << " point = " << point << endl;
          ExEnv::out0() << scprintf("dw/dx bad: fd_val=%16.13f an_val=%16.13f err=%16.13f",
                           fd_grad_w[i], an_grad_w[i],
                           fd_grad_w[i]-an_grad_w[i])
               << endl;
        }
    }
  delete[] fd_grad_w;
  delete[] an_grad_w;  
}

void
IntegrationWeight::test()
{
  SCVector3 point;
  for (int icenter=0; icenternatom(); icenter++) {
      for (point[0]=-1; point[0]<=1; point[0]++) {
          for (point[1]=-1; point[1]<=1; point[1]++) {
              for (point[2]=-1; point[2]<=1; point[2]++) {
                  test(icenter, point);
                }
            }
        }
    }
}

///////////////////////////////////////////////////////////////////////////
// BeckeIntegrationWeight

// utility functions

inline static double
calc_s(double m)
{
  double m1 = 1.5*m - 0.5*m*m*m;
  double m2 = 1.5*m1 - 0.5*m1*m1*m1;
  double m3 = 1.5*m2 - 0.5*m2*m2*m2;
  return 0.5*(1.0-m3);
}

inline static double
calc_f3_prime(double m)
{
  double m1 = 1.5*m - 0.5*m*m*m;
  double m2 = 1.5*m1 - 0.5*m1*m1*m1;
  double m3 = 1.5 *(1.0 - m2*m2);
  double n2 = 1.5 *(1.0 - m1*m1);
  double o1 = 1.5 *(1.0 - m*m);
  return m3*n2*o1;
}

static ClassDesc BeckeIntegrationWeight_cd(
  typeid(BeckeIntegrationWeight),"BeckeIntegrationWeight",1,"public IntegrationWeight",
  0, create, create);

BeckeIntegrationWeight::BeckeIntegrationWeight(StateIn& s):
  SavableState(s),
  IntegrationWeight(s)
{
  n_integration_centers = 0;
  atomic_radius = 0;
  a_mat = 0;
  oorab = 0;
  centers = 0;
}

BeckeIntegrationWeight::BeckeIntegrationWeight()
{
  n_integration_centers = 0;
  centers = 0;
  atomic_radius = 0;
  a_mat = 0;
  oorab = 0;
}

BeckeIntegrationWeight::BeckeIntegrationWeight(const Ref& keyval):
  IntegrationWeight(keyval)
{
  n_integration_centers = 0;
  centers = 0;
  atomic_radius = 0;
  a_mat = 0;
  oorab = 0;
}

BeckeIntegrationWeight::~BeckeIntegrationWeight()
{
  done();
}

void
BeckeIntegrationWeight::save_data_state(StateOut& s)
{
  IntegrationWeight::save_data_state(s);
}

void
BeckeIntegrationWeight::init(const Ref &mol, double tolerance)
{
  done();
  IntegrationWeight::init(mol, tolerance);

  // We only want to include to include "atoms" that correspond to nuclei,
  // not charges.
  n_integration_centers = mol->n_non_q_atom();

  double *atomic_radius = new double[n_integration_centers];
  centers = new SCVector3[n_integration_centers];

  for (int icenter=0; icenternon_q_atom(icenter);

      atomic_radius[icenter] = get_radius(mol, iatom);

      centers[icenter].x() = mol->r(iatom,0);
      centers[icenter].y() = mol->r(iatom,1);
      centers[icenter].z() = mol->r(iatom,2);
    }
      
  a_mat = new double*[n_integration_centers];
  a_mat[0] = new double[n_integration_centers*n_integration_centers];
  oorab = new double*[n_integration_centers];
  oorab[0] = new double[n_integration_centers*n_integration_centers];

  for (int icenter=0; icenter= 1.) {
              return 0.0; // s(1) == 0.0
            }
          else
              p *= calc_s(mu + aa[jcenter]*(1.-mu*mu));
        }
    }

  return p;
}

// compute derivative of mu(grad_center,bcenter) wrt grad_center;
// NB: the derivative is independent of the (implicit) wcenter
// provided that wcenter!=grad_center
void
BeckeIntegrationWeight::compute_grad_nu(int grad_center, int bcenter,
                                        SCVector3 &point, SCVector3 &grad)
{
  SCVector3 r_g = point - centers[grad_center];
  SCVector3 r_b = point - centers[bcenter];
  SCVector3 r_gb = centers[grad_center] - centers[bcenter];
  double mag_r_g = r_g.norm();
  double mag_r_b = r_b.norm();
  double oorgb = oorab[grad_center][bcenter];
  double mu = (mag_r_g-mag_r_b)*oorgb;
  double a_gb = a_mat[grad_center][bcenter];
  double coef = 1.0-2.0*a_gb*mu;
  double r_g_coef;

  if (mag_r_g < 10.0 * DBL_EPSILON) r_g_coef = 0.0;
  else r_g_coef = -coef*oorgb/mag_r_g;
  int ixyz;
  for (ixyz=0; ixyz<3; ixyz++) grad[ixyz] = r_g_coef * r_g[ixyz];
  double r_gb_coef = coef*(mag_r_b - mag_r_g)*oorgb*oorgb*oorgb;
  for (ixyz=0; ixyz<3; ixyz++) grad[ixyz] += r_gb_coef * r_gb[ixyz];
}

// compute t(nu_ij)
double
BeckeIntegrationWeight::compute_t(int icenter, int jcenter, SCVector3 &point)
{
  // Cf. Johnson et al., JCP v. 98, p. 5612 (1993) (Appendix B)
  // NB: t is zero if s is zero
  
  SCVector3 r_i = point - centers[icenter];
  SCVector3 r_j = point - centers[jcenter];
  SCVector3 r_ij = centers[icenter] - centers[jcenter];
  double t;
  double mag_r_j = r_j.norm();
  double mag_r_i = r_i.norm();
  double mu = (mag_r_i-mag_r_j)*oorab[icenter][jcenter];
  if (mu >= 1.0-100*DBL_EPSILON) {
      t = 0.0;
      return t;
    }

  double a_ij = a_mat[icenter][jcenter];
  double nu = mu + a_ij*(1.-mu*mu);
  double s;
  if (mu <= -1.0) s = 1.0;
  else s = calc_s(nu);
  if (fabs(s) < 10*DBL_EPSILON) {
      t = 0.0;
      return t;
    }
  double p1 = 1.5*nu - 0.5*nu*nu*nu;
  double p2 = 1.5*p1 - 0.5*p1*p1*p1;

  t = -(27.0/16.0) * (1 - p2*p2) * (1 - p1*p1) * (1 - nu*nu) / s;
  return t;
}

void
BeckeIntegrationWeight::compute_grad_p(int grad_center, int bcenter,
                                          int wcenter, SCVector3&point,
                                          double p, SCVector3&grad)
{
  // the gradient of p is computed using the formulae from
  // Johnson et al., JCP v. 98, p. 5612 (1993) (Appendix B)

  if (grad_center == bcenter) {
      grad = 0.0;
      for (int dcenter=0; dcenter& keyval)
{
}

RadialIntegrator::~RadialIntegrator()
{
}

void
RadialIntegrator::save_data_state(StateOut& s)
{
}

///////////////////////////////////////
//  AngularIntegrator

static ClassDesc AngularIntegrator_cd(
  typeid(AngularIntegrator),"AngularIntegrator",1,"public SavableState",
  0, 0, 0);

AngularIntegrator::AngularIntegrator(StateIn& s):
  SavableState(s)
{
}

AngularIntegrator::AngularIntegrator()
{
}

AngularIntegrator::AngularIntegrator(const Ref& keyval)
{
}

AngularIntegrator::~AngularIntegrator()
{
}

void
AngularIntegrator::save_data_state(StateOut& s)
{
}

///////////////////////////////////////
//  EulerMaclaurinRadialIntegrator

static ClassDesc EulerMaclaurinRadialIntegrator_cd(
  typeid(EulerMaclaurinRadialIntegrator),"EulerMaclaurinRadialIntegrator",1,"public RadialIntegrator",
  0, create, create);

EulerMaclaurinRadialIntegrator::EulerMaclaurinRadialIntegrator(StateIn& s):
  SavableState(s),
  RadialIntegrator(s)
{
  s.get(nr_);
}

EulerMaclaurinRadialIntegrator::EulerMaclaurinRadialIntegrator()
{
  nr_ = 75;
}

EulerMaclaurinRadialIntegrator::EulerMaclaurinRadialIntegrator(int nr_points)
{
  nr_ = nr_points;
}

EulerMaclaurinRadialIntegrator::EulerMaclaurinRadialIntegrator(const Ref& keyval):
  RadialIntegrator(keyval)
{
  nr_ = keyval->intvalue("nr", KeyValValueint(75));
}

EulerMaclaurinRadialIntegrator::~EulerMaclaurinRadialIntegrator()
{
}

void
EulerMaclaurinRadialIntegrator::save_data_state(StateOut& s)
{
  RadialIntegrator::save_data_state(s);
  s.put(nr_);
}

int
EulerMaclaurinRadialIntegrator::nr() const
{
  return nr_;
}

double
EulerMaclaurinRadialIntegrator::radial_value(int ir, int nr, double radii,
                                             double &multiplier)
{
  double q = (double)ir/(double)nr;
  double value = q/(1.-q);
  double r = radii*value*value;
  double dr_dq =  2.*radii*q*pow(1.-q,-3.);
  double dr_dqr2 = dr_dq*r*r;
  multiplier = dr_dqr2/nr;
  return r;
}

void
EulerMaclaurinRadialIntegrator::print(ostream &o) const
{
  o << indent
    << scprintf("%s: nr = %d", class_name(), nr()) << endl;
}

//////////////////////////////////////////////////////////////////////////
// LebedevLaikovIntegrator

static ClassDesc LebedevLaikovIntegrator_cd(
  typeid(LebedevLaikovIntegrator),"LebedevLaikovIntegrator",1,"public AngularIntegrator",
  0, create, create);

LebedevLaikovIntegrator::LebedevLaikovIntegrator(StateIn& s):
  SavableState(s),
  AngularIntegrator(s)
{
  s.get(npoint_);
  init(npoint_);
}

LebedevLaikovIntegrator::LebedevLaikovIntegrator()
{
  init(302);
}

LebedevLaikovIntegrator::LebedevLaikovIntegrator(int npoint)
{
  init(npoint);
}

LebedevLaikovIntegrator::LebedevLaikovIntegrator(const Ref& keyval)
{
  KeyValValueint defnpoint(302);
  
  init(keyval->intvalue("n", defnpoint));
}

LebedevLaikovIntegrator::~LebedevLaikovIntegrator()
{
  delete [] x_;
  delete [] y_;
  delete [] z_;
  delete [] w_;
}

void
LebedevLaikovIntegrator::save_data_state(StateOut& s)
{
  AngularIntegrator::save_data_state(s);
  s.put(npoint_);
}

extern "C" {
    int Lebedev_Laikov_sphere (int N, double *X, double *Y, double *Z,
                               double *W);
    int Lebedev_Laikov_npoint (int lvalue);
}

int
LebedevLaikovIntegrator::nw(void) const
{
  return npoint_;
}

void
LebedevLaikovIntegrator::init(int n)
{
  // ExEnv::outn() << " LebedevLaikovIntegrator::init -> before x_, y_, z_, and w_ malloc's " << endl;
  // ExEnv::outn() << " n = " << n << endl;
  
  x_ = new double[n];
  y_ = new double[n];
  z_ = new double[n];
  w_ = new double[n];

  // ExEnv::outn() << " LebedevLaikovIntegrator::init -> nw_points = " << n << endl;
  
  npoint_ = Lebedev_Laikov_sphere(n, x_, y_, z_, w_);
  if (npoint_ != n) {
      ExEnv::outn() << class_name() << ": bad number of points given: " << n << endl;
      abort();
    }
}

int
LebedevLaikovIntegrator::num_angular_points(double r_value, int ir)
{
  if (ir == 0) return 1;
  return npoint_;
}

double
LebedevLaikovIntegrator
::angular_point_cartesian(int iangular, double r,
                          SCVector3 &integration_point) const
{
  integration_point.x() = r*x_[iangular];
  integration_point.y() = r*y_[iangular];
  integration_point.z() = r*z_[iangular];

  return 4.0*M_PI*w_[iangular];
}

void
LebedevLaikovIntegrator::print(ostream &o) const
{
  o << indent
    << scprintf("%s:  n = %d", class_name(), npoint_) << endl;
}

/////////////////////////////////
//  GaussLegendreAngularIntegrator

static ClassDesc GaussLegendreAngularIntegrator_cd(
  typeid(GaussLegendreAngularIntegrator),"GaussLegendreAngularIntegrator",1,"public AngularIntegrator",
  0, create, create);

GaussLegendreAngularIntegrator::GaussLegendreAngularIntegrator(StateIn& s):
  SavableState(s),
  AngularIntegrator(s)
{
  s.get(ntheta_);
  s.get(nphi_);
  s.get(Ktheta_);
  theta_quad_weights_ = new double[ntheta_];
  theta_quad_points_ = new double[ntheta_];
}

GaussLegendreAngularIntegrator::GaussLegendreAngularIntegrator()
{
  set_ntheta(16);
  set_nphi(32);
  set_Ktheta(5);
  int ntheta = get_ntheta();
  theta_quad_weights_ = new double [ntheta];
  theta_quad_points_ = new double [ntheta];
}

GaussLegendreAngularIntegrator::GaussLegendreAngularIntegrator(const Ref& keyval)
{
  set_ntheta( keyval->intvalue("ntheta") );
  if (keyval->error() != KeyVal::OK) set_ntheta(16);
  set_nphi( keyval->intvalue("nphi") );
  if (keyval->error() != KeyVal::OK) set_nphi(2*get_ntheta());
  set_Ktheta( keyval->intvalue("Ktheta") );
  if (keyval->error() != KeyVal::OK) set_Ktheta(5);

  int ntheta = get_ntheta();
  theta_quad_weights_ = new double [ntheta];
  theta_quad_points_ = new double [ntheta];
}

GaussLegendreAngularIntegrator::~GaussLegendreAngularIntegrator()
{
  delete [] theta_quad_points_;
  delete [] theta_quad_weights_;
}

void
GaussLegendreAngularIntegrator::save_data_state(StateOut& s)
{
  AngularIntegrator::save_data_state(s);
  s.put(ntheta_);
  s.put(nphi_);
  s.put(Ktheta_);
}

int
GaussLegendreAngularIntegrator::get_ntheta(void) const
{
  return ntheta_;
}

void
GaussLegendreAngularIntegrator::set_ntheta(int i)
{
  ntheta_ = i;
}

int
GaussLegendreAngularIntegrator::get_nphi(void) const
{
  return nphi_;
}

void
GaussLegendreAngularIntegrator::set_nphi(int i)
{
  nphi_ = i;
}

int
GaussLegendreAngularIntegrator::get_Ktheta(void) const
{
  return Ktheta_;
}

void
GaussLegendreAngularIntegrator::set_Ktheta(int i)
{
  Ktheta_ = i;
}

int
GaussLegendreAngularIntegrator::get_ntheta_r(void) const
{
  return ntheta_r_;
}

void
GaussLegendreAngularIntegrator::set_ntheta_r(int i)
{
  ntheta_r_ = i;
}

int
GaussLegendreAngularIntegrator::get_nphi_r(void) const
{
  return nphi_r_;
}

void
GaussLegendreAngularIntegrator::set_nphi_r(int i)
{
  nphi_r_ = i;
}

int
GaussLegendreAngularIntegrator::get_Ktheta_r(void) const
{
  return Ktheta_r_;
}

void
GaussLegendreAngularIntegrator::set_Ktheta_r(int i)
{
  Ktheta_r_ = i;
}

int
GaussLegendreAngularIntegrator::nw(void) const
{
  return nphi_*ntheta_;
}

double
GaussLegendreAngularIntegrator::sin_theta(SCVector3 &point) const
{
  return sin(point.theta());
}

int
GaussLegendreAngularIntegrator::num_angular_points(double r_value,
                                                   int ir)
{
  int Ktheta, ntheta, ntheta_r;
  
  if (ir == 0) {
      set_ntheta_r(1);
      set_nphi_r(1);
    }
  else {
      Ktheta = get_Ktheta();
      ntheta = get_ntheta();
      ntheta_r= (int) (r_value*Ktheta*ntheta);
      set_ntheta_r(ntheta_r);
      if (ntheta_r > ntheta) set_ntheta_r(ntheta);
      if (ntheta_r < 6) set_ntheta_r(6);
      set_nphi_r(2*get_ntheta_r());
    }

  gauleg(0.0, M_PI, get_ntheta_r());

  return get_ntheta_r()*get_nphi_r();
}

void
GaussLegendreAngularIntegrator::gauleg(double x1, double x2, int n)
{
  int m,j,i;
  double z1,z,xm,xl,pp,p3,p2,p1;
  const double EPS = 10.0 * DBL_EPSILON;

  m=(n+1)/2;
  xm=0.5*(x2+x1);
  xl=0.5*(x2-x1);
  for (i=1;i<=m;i++)  {
      z=cos(M_PI*(i-0.25)/(n+0.5));
      do {
          p1=1.0;
          p2=0.0;
          for (j=1;j<=n;j++) {
              p3=p2;
              p2=p1;
              p1=((2.0*j-1.0)*z*p2-(j-1.0)*p3)/j;
	    }
          pp=n*(z*p1-p2)/(z*z-1.0);
          z1=z;
          z=z1-p1/pp;
	} while (fabs(z-z1) > EPS);
      theta_quad_points_[i-1]=xm-xl*z;
      theta_quad_points_[n-i]=xm+xl*z;
      theta_quad_weights_[i-1]=2.0*xl/((1.0-z*z)*pp*pp);
      theta_quad_weights_[n-i]=theta_quad_weights_[i-1];
    }
}

double
GaussLegendreAngularIntegrator
::angular_point_cartesian(int iangular, double r,
                          SCVector3 &integration_point) const
{
  int itheta, iphi, nphi_r;

  nphi_r = get_nphi_r();
  itheta = iangular/nphi_r;
  iphi = iangular - itheta*nphi_r;
  SCVector3 point;
  point.theta() = theta_quad_points_[itheta];
  point.phi() = (double) iphi/ (double) nphi_r * 2.0 * M_PI;
  point.r() = r;
  point.spherical_to_cartesian(integration_point);
  return ( sin_theta(point)*theta_quad_weights_[itheta]*2.0*M_PI/(double)nphi_r );
}

void
GaussLegendreAngularIntegrator::print(ostream &o) const
{
  o << indent << class_name() << ":" << endl;
  o << incindent;
  o << indent << scprintf("ntheta   = %5d", get_ntheta()) << endl;
  o << indent << scprintf("nphi     = %5d", get_nphi()) << endl;
  o << indent << scprintf("Ktheta   = %5d", get_Ktheta()) << endl;
  o << decindent;
}

//////////////////////////////////////////////
//  RadialAngularIntegratorThread

class RadialAngularIntegratorThread: public DenIntegratorThread {
  protected:
    SCVector3 *centers_;
    int *nr_;
    double *atomic_radius_;
    Molecule *mol_;
    RadialAngularIntegrator *ra_integrator_;
    IntegrationWeight *weight_;
    int point_count_total_;
    double total_density_;
  public:
    RadialAngularIntegratorThread(int ithread, int nthread,
                                  RadialAngularIntegrator *integrator,
                                  DenFunctional *func,
                                  const Ref &den,
                                  int linear_scaling, int use_dmat_bound,
                                  double accuracy,
                                  int compute_potential_integrals,
                                  int need_nuclear_gradient);
    ~RadialAngularIntegratorThread();
    void run();
    double total_density() { return total_density_; }
    int point_count() { return point_count_total_; }
};

RadialAngularIntegratorThread
::RadialAngularIntegratorThread(int ithread, int nthread,
                                RadialAngularIntegrator *integrator,
                                DenFunctional *func,
                                const Ref &den,
                                int linear_scaling, int use_dmat_bound,
                                double accuracy,
                                int compute_potential_integrals,
                                int need_nuclear_gradient):
  DenIntegratorThread(ithread,nthread,
                      integrator, func,
                      den,
                      linear_scaling, use_dmat_bound,
                      accuracy,
                      compute_potential_integrals,
                      need_nuclear_gradient)
{
  int icenter;
  ra_integrator_ = integrator;
  int deriv_order = (need_nuclear_gradient==0?0:1);

  mol_ = integrator_->wavefunction()->molecule().pointer();

  weight_ = ra_integrator_->weight().pointer();

  nr_ = new int[n_integration_center_];
  
  for (icenter=0; icenternon_q_atom(icenter);
      nr_[icenter]
	= ra_integrator_->get_radial_grid(mol_->Z(iatom),deriv_order)->nr();
    }

  centers_ = new SCVector3[n_integration_center_];
  for (icenter=0; icenternon_q_atom(icenter);
      centers_[icenter].x() = mol_->r(iatom,0);
      centers_[icenter].y() = mol_->r(iatom,1);
      centers_[icenter].z() = mol_->r(iatom,2);
    }

  atomic_radius_ = new double[n_integration_center_];
  for (icenter=0; icenternon_q_atom(icenter);
      atomic_radius_[icenter] = get_radius(mol_, iatom);
    }

  point_count_total_ = 0;
  total_density_ = 0.0;
}

RadialAngularIntegratorThread::~RadialAngularIntegratorThread()
{
  delete[] centers_;
  delete[] atomic_radius_;
  delete[] nr_;
}

void
RadialAngularIntegratorThread::run()
{
  int icenter;
  int nangular;
  int ir, iangular;           // Loop indices for diff. integration dim
  int point_count;            // Counter for # integration points per center
  int nr;

  SCVector3 center;           // Cartesian position of center
  SCVector3 integration_point;

  double w,radial_multiplier,angular_multiplier;
  int deriv_order = (nuclear_gradient_==0?0:1);
        
  int parallel_counter = 0;

  for (icenter=0; icenter < n_integration_center_; icenter++) {
      int iatom = mol_->non_q_atom(icenter);
      point_count=0;
      center = centers_[icenter];
      // get current radial grid: depends on convergence threshold
      RadialIntegrator *radial
          = ra_integrator_->get_radial_grid(mol_->Z(iatom), deriv_order);
      nr = radial->nr();
      for (ir=0; ir < nr; ir++) {
          if (! (parallel_counter++%nthread_ == ithread_)) continue;
          double r = radial->radial_value(ir, nr, atomic_radius_[icenter],
                                          radial_multiplier);
          // get current angular grid: depends on radial point and threshold
          AngularIntegrator *angular
              = ra_integrator_->get_angular_grid(r, atomic_radius_[icenter],
                                                 mol_->Z(iatom),
						 deriv_order);
          nangular = angular->num_angular_points(r/atomic_radius_[icenter],ir);
          for (iangular=0; iangularangular_point_cartesian(iangular,r,
                                                     integration_point);
              integration_point += center;
              w=weight_->w(icenter, integration_point, w_gradient_);
              point_count++;
              double multiplier = angular_multiplier * radial_multiplier;
              total_density_
                  += w * multiplier
                  * do_point(iatom, integration_point,
                             w, multiplier,
                             nuclear_gradient_, f_gradient_, w_gradient_);
            }
        }
      point_count_total_ += point_count;
    }
}

//////////////////////////////////////////////
//  RadialAngularIntegrator

static ClassDesc RadialAngularIntegrator_cd(
  typeid(RadialAngularIntegrator),"RadialAngularIntegrator",1,"public DenIntegrator",
  0, create, create);

RadialAngularIntegrator::RadialAngularIntegrator(StateIn& s):
  SavableState(s),
  DenIntegrator(s)
{
  s.get(natomic_rows_);
  s.get(max_gridtype_);
  s.get(prune_grid_);
  s.get(gridtype_);
  s.get(npruned_partitions_);
  s.get(dynamic_grids_);

//  ExEnv::outn() << "natomic_rows_ = " << natomic_rows_ << endl;
//  ExEnv::outn() << "max_gridtype_ = " << max_gridtype_ << endl;
//  ExEnv::outn() << "prune_grid_ = " << prune_grid_ << endl;
//  ExEnv::outn() << "gridtype_ = " << gridtype_ << endl;
//  ExEnv::outn() << "npruned_partitions_ = " << npruned_partitions_ << endl;
//  ExEnv::outn() << "dynamic_grids_ = " << dynamic_grids_ << endl;
  

//  ExEnv::outn() << "In StateIn Constructor!" << endl;
  weight_ = new BeckeIntegrationWeight;

  int i;
  grid_accuracy_ = new double[max_gridtype_];
  grid_accuracy_[0] = 1e-4;
  for (i=1; i& keyval):
  DenIntegrator(keyval)
{
  
  radial_user_ << keyval->describedclassvalue("radial");
  angular_user_ << keyval->describedclassvalue("angular");

  weight_ << keyval->describedclassvalue("weight");
  if (weight_.null()) weight_ = new BeckeIntegrationWeight;
//  ExEnv::outn() << "In Ref Constructor" << endl;
  
  init_parameters(keyval);
  init_default_grids();
  set_grids();

}

RadialAngularIntegrator::~RadialAngularIntegrator()
{
  delete_c_array2(Alpha_coeffs_);
  delete_c_array2(radial_grid_);
  delete_c_array3(angular_grid_);
  delete_c_array2(nr_points_);
  delete[] xcoarse_l_;
  delete[] grid_accuracy_;
}

void
RadialAngularIntegrator::save_data_state(StateOut& s)
{
  DenIntegrator::save_data_state(s);
  s.put(natomic_rows_);
  s.put(max_gridtype_);
  s.put(prune_grid_);
  s.put(gridtype_);
//  s.put(nr_points_[0], natomic_rows_*max_gridtype_);
//  s.put(xcoarse_l_, natomic_rows_);
  s.put(npruned_partitions_);
  s.put(dynamic_grids_);
  s.put_array_double(Alpha_coeffs_[0],natomic_rows_*(npruned_partitions_-1));
  
//  ExEnv::outn() << "natomic_rows_ = " << natomic_rows_ << endl;
//  ExEnv::outn() << "max_gridtype_ = " << max_gridtype_ << endl;
//  ExEnv::outn() << "prune_grid_ = " << prune_grid_ << endl;
//  ExEnv::outn() << "gridtype_ = " << gridtype_ << endl;
//  ExEnv::outn() << "npruned_partitions_ = " << npruned_partitions_ << endl;
//  ExEnv::outn() << "dynamic_grids_ = " << dynamic_grids_ << endl;
  
  SavableState::save_state(radial_user_.pointer(),s);
  SavableState::save_state(angular_user_.pointer(),s);
}

void
RadialAngularIntegrator::init_parameters(void)
{

  prune_grid_ = 1;
  gridtype_ = 3;
  npruned_partitions_ = 5;
  dynamic_grids_ = 1;
  max_gridtype_ = 6;
  natomic_rows_ = 5;
  grid_accuracy_ = new double[max_gridtype_];
  
  int i;
  grid_accuracy_[0] = 1e-4;
  for (i=1; ierror() != KeyVal::OK) dynamic_grids_ = 1;
  grid_accuracy_ = new double[max_gridtype_];
  //ExEnv::outn() << "init_parameters:: max_gridtype_ = " << max_gridtype_;
  
  int i;
  grid_accuracy_[0] = 1e-4;
  for (i=1; i());
  angular_grid_ = new_c_array3(natomic_rows_, npruned_partitions_,
                               gridtype_+1, Ref());
  
  int prune_formula_1[5] = {26, 18, 12, 0, 12};  // for H to Ne
  int prune_formula_2[5] = {36, 24, 12, 0, 12};  // for Na and up

  double prune_factor[5] = {0.1, 0.4, 0.6, 1.0, 0.6};

  if (npruned_partitions_ == 1) {
      prune_factor[0] = 1.0;
      prune_formula_1[0] = 0;
      prune_formula_2[0] = 0;
    }
  else if (npruned_partitions_ != 5) {
      ExEnv::errn() << "RadialAngularIntegrator::set_grids: "
                   << "npruned_partitations must be 1 or 5" << endl;
      abort();
    }

  for (i=0; i use_l_factor) use_l = use_l_formula;
              else use_l = use_l_factor;

              angular_grid_[i][j][k]
                  = new LebedevLaikovIntegrator(Lebedev_Laikov_npoint(use_l));
//                ExEnv::outn() << " angular_grid_["
//                             << i << "]["
//                             << j << "]["
//                             << k
//                             << "]->nw = " << angular_grid_[i][j][k]->nw()
//                             << " xc_l = " << xcoarse_l_[i]
//                             << " off = " << angular_grid_offset(k)
//                             << " grid_l = " << grid_l
//                             << " use_l = " << use_l
//                             << endl;
            }
        }
    }
}

void
RadialAngularIntegrator::init_pruning_coefficients(void)
{
  // Set up Alpha arrays for pruning
  //ExEnv::outn() << "npruned_partitions = " << npruned_partitions_ << endl;
  //ExEnv::outn() << "natomic_rows = " << natomic_rows_ << endl;
  int num_boundaries = npruned_partitions_-1;
  Alpha_coeffs_ = new_zero_c_array2(natomic_rows_, num_boundaries,
                                            double(0));

  // set pruning cutoff variables - Alpha -> radial shell cutoffs
  init_alpha_coefficients();
   
}

void
RadialAngularIntegrator::init_pruning_coefficients(const Ref& keyval)
{
  int i, j;

  prune_grid_ = keyval->booleanvalue("prune_grid");
  if (keyval->error() != KeyVal::OK) prune_grid_ = 1;

  // ExEnv::outn() << "prune_grid = " << prune_grid_ << endl;
  
  // Need to generalize this to parse input for any number of grids
  if (prune_grid_) {
      npruned_partitions_ = keyval->count("angular_points");
      if (keyval->error() != KeyVal::OK) npruned_partitions_ = 5;

      // set pruning cutoff variables - Alpha -> radial shell cutoffs
      int num_boundaries = npruned_partitions_-1;
      Alpha_coeffs_ = new_zero_c_array2(natomic_rows_, num_boundaries,
                                                double(0));
      int alpha_rows = keyval->count("alpha_coeffs");
      if (keyval->error() != KeyVal::OK) {
          if (npruned_partitions_ != 5) {
              ExEnv::outn() << " RadialAngularIntegrator:: Need to supply alpha coefficients "
                   << "for the " << num_boundaries << " partition boundaries " << endl;
              abort();
            }
          init_alpha_coefficients();
        }
      else { // alpha coefficients defined in input
          int check;
          for (i=0; icount("alpha_coeffs", i);
              if (check != num_boundaries) {
                  ExEnv::outn() << "RadialAngularIntegrator:: Number of alpha coefficients does "
                       << "not match the number of boundaries (" << check << " != "
                       << num_boundaries << ")" << endl;
                  abort();
                }
              for (j=0; jdoublevalue("alpha_coeffs", i, j);
            }
        }
    }
  else {
      npruned_partitions_ = 1;
      Alpha_coeffs_ = new_zero_c_array2(natomic_rows_,0,
                                                double(0));
    }
}

void
RadialAngularIntegrator::init_alpha_coefficients(void)
{
  // assumes Alpha_coeffs_ is allocated and zeroed.

  Alpha_coeffs_[0][0] = 0.25;   Alpha_coeffs_[0][1] = 0.5;
  Alpha_coeffs_[0][2] = 0.9;    Alpha_coeffs_[0][3] = 4.5;
  Alpha_coeffs_[1][0] = 0.1667; Alpha_coeffs_[1][1] = 0.5;
  Alpha_coeffs_[1][2] = 0.8;    Alpha_coeffs_[1][3] = 4.5;
  Alpha_coeffs_[2][0] = 0.1;    Alpha_coeffs_[2][1] = 0.4;
  Alpha_coeffs_[2][2] = 0.7;    Alpha_coeffs_[2][3] = 2.5;

  //  No pruning for atoms past second row
  int i;
  for (i=3; i select_grid = " << select_grid;
      
      if (charge<3) return radial_grid_[0][select_grid].pointer();
      else if (charge<11) return radial_grid_[1][select_grid].pointer();
      else if (charge<19) return radial_grid_[2][select_grid].pointer();
      else if (charge<37) return radial_grid_[3][select_grid].pointer();
      else if (charge<55) return radial_grid_[4][select_grid].pointer();
      else {
          ExEnv::outn() << " No default radial grids for atomic charge " << charge << endl;
          abort();
        }
    }

  return radial_user_.pointer();

}

int
RadialAngularIntegrator::select_dynamic_grid(void)
{
  double accuracy = get_accuracy();
  // accurate_grid = gridtype_ to get original non-dynamic version
  // ExEnv::out << " accuracy = " << accuracy << endl;
  int select_grid;
  int i;

  if (accuracy >= grid_accuracy_[0]) select_grid=0;
  else if (accuracy <= grid_accuracy_[gridtype_]) select_grid=gridtype_;
  else {
      for (i=gridtype_; i>=0; i--)
          if (accuracy >= grid_accuracy_[i]) select_grid=i;
    }
      
  // ExEnv::out << " select_grid = " << select_grid << endl;
  return select_grid;
}  

int
RadialAngularIntegrator::get_atomic_row(int i)
{
  if (i<3) return 0;
  else if (i<11) return 1;
  else if (i<19) return 2;
  else if (i<37) return 3;
  else if (i<55) return 4;
  else if (i<87) return 5;

  ExEnv::outn() << " RadialAngularIntegrator::get_atomic_row: Z too large: "
               << i << endl;
  abort();
  return 0;
}

AngularIntegrator *
RadialAngularIntegrator::get_angular_grid(double radius, double atomic_radius,
                                          int Z, int deriv_order)
{
  int atomic_row, i;

  int select_grid;
  if (dynamic_grids_ && deriv_order == 0) select_grid = select_dynamic_grid();
  else select_grid = gridtype_;

  //ExEnv::out << "RAI::get_angular_grid -> select_grid = " << select_grid;
  //ExEnv::out << " prune_grid_ = " << prune_grid_ << endl;
  atomic_row = get_atomic_row(Z);
  if (angular_user_.null()) {
      // Seleted Alpha's
      double *Alpha = Alpha_coeffs_[atomic_row];
      // gridtype_ will need to be adjusted for dynamic grids  
      for (i=0; i &denfunc,
                              const RefSymmSCMatrix& densa,
                              const RefSymmSCMatrix& densb,
                              double *nuclear_gradient)
{
  int i;

  tim_enter("integrate");

  init_integration(denfunc, densa, densb, nuclear_gradient);

  weight_->init(wavefunction()->molecule(), DBL_EPSILON);

  int me = messagegrp_->me();
  int nthread = threadgrp_->nthread();
  int nthread_overall = nthread;
  messagegrp_->sum(nthread_overall);
  int ithread_overall = 0;
  if (me > 0) {
      messagegrp_->recv(me - 1,ithread_overall);
    }
  if (me < messagegrp_->n() - 1) {
      int ithread_overall_next = ithread_overall + nthread;
      messagegrp_->send(me + 1, ithread_overall_next);
    }

  // create threads
  //cout << "creating test lock" << endl;
  //Ref reflock = threadgrp_->new_lock();
  //tlock = reflock.pointer();
  RadialAngularIntegratorThread **threads =
      new RadialAngularIntegratorThread*[nthread];
  for (i=0; i bed = new BatchElectronDensity(den_, true);
      if (nuclear_gradient != 0) {
          bed->set_need_basis_gradient(true);
          if (denfunc->need_density_gradient()) bed->set_need_basis_hessian(true);
        }
      threads[i] = new RadialAngularIntegratorThread(
          i + ithread_overall, nthread_overall,
          this, denfunc.pointer(),
          bed,
          linear_scaling_, use_dmat_bound_,
          accuracy_, compute_potential_integrals_,
          nuclear_gradient != 0);
      threadgrp_->add_thread(i, threads[i]);
    }

  //for (i=0; irun();
  //  }

  // sum results
  int point_count_total = 0;
  double total_density = 0.0;
  value_ = 0.0;
  for (i=0; inelectron())
               << endl;

  tim_exit("integrate");
}

void
RadialAngularIntegrator::print(ostream &o) const
{
  o << indent << class_name() << ":" << endl;
  o << incindent;
  if (radial_user_.nonnull()) {
      o << indent << "User defined radial grid:" << endl;
      o << incindent;
      radial_user_->print(o);
      o << decindent;
    }
  if (angular_user_.nonnull()) {
      o << indent << "User defined angular grid:" << endl;
      o << incindent;
      angular_user_->print(o);
      o << decindent;
    }
  if (angular_user_.null() || radial_user_.null()) {
      if (prune_grid_) o << indent << "Pruned ";
      switch (gridtype_) {
      case 0: o << "xcoarse"; break;
      case 1: o << "coarse"; break;
      case 2: o << "medium"; break;
      case 3: o << "fine"; break;
      case 4: o << "xfine"; break;
      case 5: o << "ultrafine"; break;
      default: o << "unknown"; break;
        }
      o << " grid employed" << endl;
    }
  
  o << decindent;
}

/////////////////////////////////////////////////////////////////////////////

}

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:

mpqc-2.3.1/src/lib/chemistry/qc/dft/integrator.h0000644001335200001440000003675710307217367021135 0ustar  cljanssusers//
// integrator.h --- definition of the electron density integrator
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_dft_integrator_h
#define _chemistry_qc_dft_integrator_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 
#include 
#include 
#include 

namespace sc {

/** An abstract base class for integrating the electron density. */
class DenIntegrator: virtual public SavableState {
  protected:
    Ref wfn_;
//clj    Ref extent_;
    Ref den_;

    Ref threadgrp_;
    Ref messagegrp_;

    double value_;
    double accuracy_;

    double *alpha_vmat_;
    double *beta_vmat_;

//clj    double *alpha_dmat_;
//clj    double *beta_dmat_;
//clj    double *dmat_bound_;

    int spin_polarized_;

    int need_density_; // specialization must set to 1 if it needs density_
    double density_;
    int nbasis_;
    int nshell_;
    int n_integration_center_;
    int natom_;
    int compute_potential_integrals_; // 1 if potential integrals are needed

    int linear_scaling_;
    int use_dmat_bound_;

    void init_integration(const Ref &func,
                          const RefSymmSCMatrix& densa,
                          const RefSymmSCMatrix& densb,
                          double *nuclear_gradient);
    void done_integration();

    void init_object();
  public:
    /// Construct a new DenIntegrator.
    DenIntegrator();
    /// Construct a new DenIntegrator given the KeyVal input.
    DenIntegrator(const Ref &);
    /// Construct a new DenIntegrator given the StateIn data.
    DenIntegrator(StateIn &);
    ~DenIntegrator();
    void save_data_state(StateOut &);

    /// Returns the wavefunction used for the integration.
    Ref wavefunction() const { return wfn_; }
    /// Returns the result of the integration.
    double value() const { return value_; }

    /// Sets the accuracy to use in the integration.
    void set_accuracy(double a);
    double get_accuracy(void) {return accuracy_; }
    /** Call with non zero if the potential integrals are to be computed.
        They can be returned with the vmat() member. */
    void set_compute_potential_integrals(int);
    /** Returns the alpha potential integrals. Stored as
        the lower triangular, row-major format. */
    const double *alpha_vmat() const { return alpha_vmat_; }
    /** Returns the beta potential integrals. Stored as
        the lower triangular, row-major format. */
    const double *beta_vmat() const { return beta_vmat_; }

    /** Called before integrate.  Does not need to be called again
        unless the geometry changes or done is called. */
    virtual void init(const Ref &);
    /// Must be called between calls to init.
    virtual void done();
    /** Performs the integration of the given functional using the given
        alpha and beta density matrices.  The nuclear derivative
        contribution is placed in nuclear_grad, if it is non-null. */
    virtual void integrate(const Ref &,
                           const RefSymmSCMatrix& densa =0,
                           const RefSymmSCMatrix& densb =0,
                           double *nuclear_grad = 0) = 0;
};


/** An abstract base class for computing grid weights. */
class IntegrationWeight: virtual public SavableState {

  protected:

    Ref mol_;
    double tol_;

    void fd_w(int icenter, SCVector3 &point, double *fd_grad_w);

  public:
    IntegrationWeight();
    IntegrationWeight(const Ref &);
    IntegrationWeight(StateIn &);
    ~IntegrationWeight();
    void save_data_state(StateOut &);

    void test(int icenter, SCVector3 &point);
    void test();

    /// Initialize the integration weight object.
    virtual void init(const Ref &, double tolerance);
    /// Called when finished with the integration weight object.
    virtual void done();
    /** Computes the weight for a given center at a given point in space.
        Derivatives of the weigth with respect to nuclear coordinates are
        optionally returned in grad_w.  This must be called after init, but
        before done. It must also be thread-safe. */
    virtual double w(int center, SCVector3 &point, double *grad_w = 0) = 0;
};


/** Implements Becke's integration weight scheme. */
class BeckeIntegrationWeight: public IntegrationWeight {

    int n_integration_centers;
    SCVector3 *centers;
    double *atomic_radius;

    double **a_mat;
    double **oorab;

    void compute_grad_p(int gc, int ic, int wc, SCVector3&r, double p,
                           SCVector3&g);
    void compute_grad_nu(int gc, int bc, SCVector3 &point, SCVector3 &grad);

    double compute_t(int ic, int jc, SCVector3 &point);
    double compute_p(int icenter, SCVector3&point);

  public:
    BeckeIntegrationWeight();
    BeckeIntegrationWeight(const Ref &);
    BeckeIntegrationWeight(StateIn &);
    ~BeckeIntegrationWeight();
    void save_data_state(StateOut &);

    void init(const Ref &, double tolerance);
    void done();
    double w(int center, SCVector3 &point, double *grad_w = 0);
};

/** An abstract base class for radial integrators. */
class RadialIntegrator: virtual public SavableState {
  protected:
    int nr_;
  public:
    RadialIntegrator();
    RadialIntegrator(const Ref &);
    RadialIntegrator(StateIn &);
    ~RadialIntegrator();
    void save_data_state(StateOut &);

    virtual int nr() const = 0;
    virtual double radial_value(int ir, int nr, double radii,
                                double &multiplier) = 0;
};


/** An abstract base class for angular integrators. */
class AngularIntegrator: virtual public SavableState{
  protected:
  public:
    AngularIntegrator();
    AngularIntegrator(const Ref &);
    AngularIntegrator(StateIn &);
    ~AngularIntegrator();
    void save_data_state(StateOut &);

    virtual int nw(void) const = 0;
    virtual int num_angular_points(double r_value, int ir) = 0;
    virtual double angular_point_cartesian(int iangular, double r,
        SCVector3 &integration_point) const = 0;
};


/** An implementation of a radial integrator using the Euler-Maclaurin
    weights and grid points. */
class EulerMaclaurinRadialIntegrator: public RadialIntegrator {
  public:
    EulerMaclaurinRadialIntegrator();
    EulerMaclaurinRadialIntegrator(int i);
    /** Constructs a EulerMaclaurinRadialIntegrator from KeyVal input.
        The nr keyword gives the number of radial integration
        points.  The default is 75. */
    EulerMaclaurinRadialIntegrator(const Ref &);
    EulerMaclaurinRadialIntegrator(StateIn &);
    ~EulerMaclaurinRadialIntegrator();
    void save_data_state(StateOut &);

    int nr() const;
    double radial_value(int ir, int nr, double radii, double &multiplier);

    void print(std::ostream & =ExEnv::out0()) const;
};

/** An implementation of a Lebedev angular integrator.  It uses code
    written by Dr. Dmitri N. Laikov.

    This can generate grids with the following numbers of points: 6, 14,
    26, 38, 50, 74, 86, 110, 146, 170, 194, 230, 266, 302, 350, 386, 434,
    482, 530, 590, 650, 698, 770, 830, 890, 974, 1046, 1118, 1202, 1274,
    1358, 1454, 1538, 1622, 1730, 1814, 1910, 2030, 2126, 2222, 2354, 2450,
    2558, 2702, 2810, 2930, 3074, 3182, 3314, 3470, 3590, 3722, 3890, 4010,
    4154, 4334, 4466, 4610, 4802, 4934, 5090, 5294, 5438, 5606, and 5810.

    V.I. Lebedev, and D.N. Laikov
    "A quadrature formula for the sphere of the 131st
     algebraic order of accuracy"
    Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481.
   
    V.I. Lebedev
    "A quadrature formula for the sphere of 59th algebraic
     order of accuracy"
    Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286.
   
    V.I. Lebedev, and A.L. Skorokhodov
    "Quadrature formulas of orders 41, 47, and 53 for the sphere"
    Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592.
   
    V.I. Lebedev
    "Spherical quadrature formulas exact to orders 25-29"
    Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107.
   
    V.I. Lebedev
    "Quadratures on a sphere"
    Computational Mathematics and Mathematical Physics, Vol. 16,
    1976, pp. 10-24.
   
    V.I. Lebedev
    "Values of the nodes and weights of ninth to seventeenth
     order Gauss-Markov quadrature formulae invariant under the
     octahedron group with inversion"
    Computational Mathematics and Mathematical Physics, Vol. 15,
       1975, pp. 44-51.

 */
class LebedevLaikovIntegrator: public AngularIntegrator {
  protected:
    int npoint_;
    double *x_, *y_, *z_, *w_;
    
    void init(int n);
  public:
    LebedevLaikovIntegrator();
    /**
       Construct a LebedevLaikovIntegrator using the given KeyVal input.
       The n keyword gives the number of angular points.  The
       default is 302.
    */
    LebedevLaikovIntegrator(const Ref &);
    LebedevLaikovIntegrator(StateIn &);
    LebedevLaikovIntegrator(int);
    ~LebedevLaikovIntegrator();
    void save_data_state(StateOut &);

    int nw(void) const;
    int num_angular_points(double r_value, int ir);
    double angular_point_cartesian(int iangular, double r,
                                   SCVector3 &integration_point) const;
    void print(std::ostream & =ExEnv::out0()) const;
};

/** An implementation of an angular integrator using the Gauss-Legendre
    weights and grid points. */
class GaussLegendreAngularIntegrator: public AngularIntegrator {
  protected:
    int ntheta_;
    int nphi_;
    int Ktheta_;
    int ntheta_r_;
    int nphi_r_;
    int Ktheta_r_;
    double *theta_quad_weights_;
    double *theta_quad_points_;

    int get_ntheta(void) const;
    void set_ntheta(int i);
    int get_nphi(void) const;
    void set_nphi(int i);
    int get_Ktheta(void) const;
    void set_Ktheta(int i);
    int get_ntheta_r(void) const;
    void set_ntheta_r(int i);
    int get_nphi_r(void) const;
    void set_nphi_r(int i);
    int get_Ktheta_r(void) const;
    void set_Ktheta_r(int i);
    int nw(void) const;
    double sin_theta(SCVector3 &point) const;
    void gauleg(double x1, double x2, int n);    
  public:
    GaussLegendreAngularIntegrator();
    /**
       Contract a GaussLegendreAngularIntegrator from KeyVal input.
       This class is for testing, the LebedevLaikovIntegrator
       is preferred for normal use.  The following parameters
       are read: ntheta, nphi, and Ktheta.
    */
    GaussLegendreAngularIntegrator(const Ref &);
    GaussLegendreAngularIntegrator(StateIn &);
    ~GaussLegendreAngularIntegrator();
    void save_data_state(StateOut &);
    
    int num_angular_points(double r_value, int ir);
    double angular_point_cartesian(int iangular, double r,
        SCVector3 &integration_point) const;
    void print(std::ostream & =ExEnv::out0()) const;
};

/** An implementation of an integrator using any combination of
    a RadialIntegrator and an AngularIntegrator. */
class RadialAngularIntegrator: public DenIntegrator {
  private:
    int prune_grid_;
    double **Alpha_coeffs_;
    int gridtype_;
    int **nr_points_, *xcoarse_l_;
    int npruned_partitions_;
    double *grid_accuracy_;
    int dynamic_grids_;
    int natomic_rows_;
    int max_gridtype_;
  protected:
    Ref weight_;
    Ref radial_user_;
    Ref angular_user_;
    Ref ***angular_grid_;
    Ref **radial_grid_;
  public:
    RadialAngularIntegrator();
    /** Construct a RadialAngularIntegrator from KeyVal input.

        The accepted keyword are listed below.  The most important keyword
        is grid.  The dynamic and prune_grid
        options may be of occassional interest.
        


        
grid
Specifies the fineness of the grid.  Possible
        values are xcoarse, coarse, medium,
        fine, xfine, and ultrafine, in order of
        increasing accuracy and cost.  The default is fine.

        
dynamic
This gives a boolean value that, if true,
        will cause the grids to start out coarse, and approach the
        requested grid value as more accuracy is required, when
        the calculation is close to convergence.  The default is true.

        
prune_grid
This gives a boolean value that, if
        true, will cause more course angular grids to be used near
        nuclei.  The default is true.  When this is true, further control
        over pruning can be obtained with the angular_points
        and alpha_coeffs keywords.

        
radial
Specifies the RadialIntegrator object.  If
        this is given, then specifying the grid and
        dynamic keywords will not affect the radial grid.  The
        default is controlled by other options, but is always one of
        several EulerMaclaurinRadialIntegrator objects.

        
angular
Specifies the AngularIntegrator object.  If
        this is given, then specifying the grid,
        prune_grid, and dynamic keywords will not affect
        the angular grid.  The default is controlled by other options,
        but is always one of several LebedevLaikovIntegrator objects.

        
weight
Specifies the IntegrationWeight object.
        The default is BeckeIntegrationWeight.

        

     */
    RadialAngularIntegrator(const Ref &);
    RadialAngularIntegrator(StateIn &);
    ~RadialAngularIntegrator();
    void save_data_state(StateOut &);

    void integrate(const Ref &,
                   const RefSymmSCMatrix& densa =0,
                   const RefSymmSCMatrix& densb =0,
                   double *nuclear_gradient = 0);
    void print(std::ostream & =ExEnv::out0()) const;
    AngularIntegrator *get_angular_grid(double radius, double atomic_radius,
                                        int charge, int deriv_order);
    RadialIntegrator *get_radial_grid(int charge, int deriv_order);
    void init_default_grids(void);
    int angular_grid_offset(int i);
    void set_grids(void);
    int get_atomic_row(int i);
    void init_parameters(void);
    void init_parameters(const Ref& keyval);
    void init_pruning_coefficients(const Ref& keyval);
    void init_pruning_coefficients(void);
    void init_alpha_coefficients(void);
    int select_dynamic_grid(void);
    Ref weight() { return weight_; }
};

}
    
#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/dft/lebedev.c0000644001335200001440000034164707416757023020362 0ustar  cljanssusers/* These are the comments from the F77 translation by Dr. Christoph van Wuellen
chvd
chvd   This subroutine is part of a set of subroutines that generate
chvd   Lebedev grids [1-6] for integration on a sphere. The original 
chvd   C-code [1] was kindly provided by Dr. Dmitri N. Laikov and 
chvd   translated into fortran by Dr. Christoph van Wuellen.
chvd   This subroutine was translated from C to fortran77 by hand.
chvd
chvd   Users of this code are asked to include reference [1] in their
chvd   publications, and in the user- and programmers-manuals 
chvd   describing their codes.
chvd
chvd   This code was distributed through CCL (http://www.ccl.net/).
chvd
chvd   [1] V.I. Lebedev, and D.N. Laikov
chvd       "A quadrature formula for the sphere of the 131st
chvd        algebraic order of accuracy"
chvd       Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481.
chvd
chvd   [2] V.I. Lebedev
chvd       "A quadrature formula for the sphere of 59th algebraic
chvd        order of accuracy"
chvd       Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. 
chvd
chvd   [3] V.I. Lebedev, and A.L. Skorokhodov
chvd       "Quadrature formulas of orders 41, 47, and 53 for the sphere"
chvd       Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. 
chvd
chvd   [4] V.I. Lebedev
chvd       "Spherical quadrature formulas exact to orders 25-29"
chvd       Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. 
chvd
chvd   [5] V.I. Lebedev
chvd       "Quadratures on a sphere"
chvd       Computational Mathematics and Mathematical Physics, Vol. 16,
chvd       1976, pp. 10-24. 
chvd
chvd   [6] V.I. Lebedev
chvd       "Values of the nodes and weights of ninth to seventeenth 
chvd        order Gauss-Markov quadrature formulae invariant under the
chvd        octahedron group with inversion"
chvd       Computational Mathematics and Mathematical Physics, Vol. 15,
chvd       1975, pp. 44-51.
chvd
*/  

#include 
#include 
#include 

#define INTHISFILE

#ifdef DEFINE_MAIN
int
main ()
{
#define NMAX 65
#define MMAX ((NMAX*2+3)*(NMAX*2+3)/3)
  int i, j, k, m, M, N;
  static int NW[NMAX+1] = {
       0,   6,  14,  26,  38,  50,  74,  86, 110, 146, 170, 194, 230, 266, 302,
     350, 386, 434, 482, 530, 590, 650, 698, 770, 830, 890, 974,1046,1118,1202,
    1274,1358,1454,1538,1622,1730,1814,1910,2030,2126,2222,2354,2450,2558,2702,
    2810,2930,3074,3182,3314,3470,3590,3722,3890,4010,4154,4334,4466,4610,4802,
    4934,5090,5294,5438,5606,5810
  };
  static double x[MMAX], y[MMAX], z[MMAX], w[MMAX];
  static double xn[MMAX*(NMAX+1)], yn[MMAX*(NMAX+1)], zn[MMAX*(NMAX+1)];
  static double s[NMAX+2];
  double S, S0, r, rmax;
  for (N = 1; N <= NMAX; N++) {
    M = NW[N];
    if (Lebedev_Laikov_sphere (M, x, y, z, w) == 0) continue;
    s[0] = 1.0;
    for (k = 1; k <= N+1; k++) {
      s[k] = (2.0*k-1.0)*s[k-1];
    }
    for (m = 0; m < M; m++) {
      xn[m*(N+1)] = 1.0;
      yn[m*(N+1)] = 1.0;
      zn[m*(N+1)] = 1.0;
      for (k = 1; k <= N; k++) {
        xn[k+m*(N+1)] = xn[k-1+m*(N+1)]*x[m]*x[m];
        yn[k+m*(N+1)] = yn[k-1+m*(N+1)]*y[m]*y[m];
        zn[k+m*(N+1)] = zn[k-1+m*(N+1)]*z[m]*z[m];
      }
    }
    rmax = 0.0;
    for (i = 0; i <= N; i++) {
      for (j = 0; j <= N-i; j++) {
        k = N-i-j;
        for (S = 0.0, m = 0; m < M; m++) {
          S += w[m]*xn[i+m*(N+1)]*yn[j+m*(N+1)]*zn[k+m*(N+1)];
        }
        S0 = s[i]*s[j]*s[k]/s[1+i+j+k];
        r = fabs ((S-S0)/S0);
        if (r > rmax) rmax = r;
#if 0
        printf (" %2d %2d %2d  %20.15lf  %20.15lf\n", i, j, k, S0, r);
#endif
      }
    }
    printf (" M = %4d  rmax = %8.1e\n", M, rmax);
  }
  return 0;
}
#endif

#ifdef INTHISFILE
/*
** Lebedev_Laikov_npoint
**
** lvalue : grid complete through this value of angular momentum quantum number l.
**
** return value : number of points in sought Lebedev-Laikov grid.
**
*/
int Lebedev_Laikov_npoint(int lvalue)
{

  int fraction, tmp_lvalue;
  tmp_lvalue = lvalue;
  
  if (lvalue <3) {
      return 6;
    }
  else if (lvalue <= 31) {
      /* grids complete through l = 2m+1 */
      tmp_lvalue -= 1;
      fraction = tmp_lvalue%2;
      tmp_lvalue /= 2;
      if (fraction) tmp_lvalue++; /* round up */
      switch (tmp_lvalue) {
      case 0:  return 6;
      case 1:  return 6;
      case 2:  return 14;
      case 3:  return 26;
      case 4:  return 38;
      case 5:  return 50;
      case 6:  return 74;
      case 7:  return 86;
      case 8:  return 110;
      case 9:  return 146;
      case 10: return 170;
      case 11: return 194;
      case 12: return 230;
      case 13: return 266;
      case 14: return 302;
      case 15: return 350;
        } 
    }
  else if (lvalue <= 131) {
      /* grids complete through l = 6m+5 */
      tmp_lvalue -= 5;
      fraction = tmp_lvalue%6;
      tmp_lvalue /= 6;
      if (fraction) tmp_lvalue++; /* round up */
      switch (tmp_lvalue) {
      case 5:  return 434;
      case 6:  return 590;
      case 7:  return 770;
      case 8:  return 974;
      case 9:  return 1202;
      case 10: return 1454;
      case 11: return 1730;
      case 12: return 2030;
      case 13: return 2354;
      case 14: return 2702;
      case 15: return 3074;
      case 16: return 3470;
      case 17: return 3890;
      case 18: return 4334;
      case 19: return 4802;
      case 20: return 5294;
      case 21: return 5810;
        }
    }
  else {
      printf(" Lebedev_Laikov_npoint: lvalue > 131.  No grids of this type available.\n");
      abort();
    }
  return 0;
}

int Lebedev_Laikov_Oh (int n, double a, double b, double v,
                       double *x, double *y, double *z, double *w);

int
Lebedev_Laikov_sphere (int N, double *X, double *Y, double *Z, double *W)
{
#define A n+=Lebedev_Laikov_Oh(
#define B ,X+n,Y+n,Z+n,W+n);
  int n;
  n = 0;
  switch (N) {
    case 6:
    A 1, 0.0                  , 0.0                  , 0.1666666666666667e+0 B
    break;
    case 14:
    A 1, 0.0                  , 0.0                  , 0.6666666666666667e-1 B
    A 3, 0.0                  , 0.0                  , 0.7500000000000000e-1 B
    break;
    case 26:
    A 1, 0.0                  , 0.0                  , 0.4761904761904762e-1 B
    A 2, 0.0                  , 0.0                  , 0.3809523809523810e-1 B
    A 3, 0.0                  , 0.0                  , 0.3214285714285714e-1 B
    break;
    case 38:
    A 1, 0.0                  , 0.0                  , 0.9523809523809524e-2 B
    A 3, 0.0                  , 0.0                  , 0.3214285714285714e-1 B
    A 5, 0.4597008433809831e+0, 0.0                  , 0.2857142857142857e-1 B
    break;
    case 50:
    A 1, 0.0                  , 0.0                  , 0.1269841269841270e-1 B
    A 2, 0.0                  , 0.0                  , 0.2257495590828924e-1 B
    A 3, 0.0                  , 0.0                  , 0.2109375000000000e-1 B
    A 4, 0.3015113445777636e+0, 0.0                  , 0.2017333553791887e-1 B
    break;
    case 74:
    A 1, 0.0                  , 0.0                  , 0.5130671797338464e-3 B
    A 2, 0.0                  , 0.0                  , 0.1660406956574204e-1 B
    A 3, 0.0                  , 0.0                  ,-0.2958603896103896e-1 B
    A 4, 0.4803844614152614e+0, 0.0                  , 0.2657620708215946e-1 B
    A 5, 0.3207726489807764e+0, 0.0                  , 0.1652217099371571e-1 B
    break;
    case 86:
    A 1, 0.0                  , 0.0                  , 0.1154401154401154e-1 B
    A 3, 0.0                  , 0.0                  , 0.1194390908585628e-1 B
    A 4, 0.3696028464541502e+0, 0.0                  , 0.1111055571060340e-1 B
    A 4, 0.6943540066026664e+0, 0.0                  , 0.1187650129453714e-1 B
    A 5, 0.3742430390903412e+0, 0.0                  , 0.1181230374690448e-1 B
    break;
    case 110:
    A 1, 0.0                  , 0.0                  , 0.3828270494937162e-2 B
    A 3, 0.0                  , 0.0                  , 0.9793737512487512e-2 B
    A 4, 0.1851156353447362e+0, 0.0                  , 0.8211737283191111e-2 B
    A 4, 0.6904210483822922e+0, 0.0                  , 0.9942814891178103e-2 B
    A 4, 0.3956894730559419e+0, 0.0                  , 0.9595471336070963e-2 B
    A 5, 0.4783690288121502e+0, 0.0                  , 0.9694996361663028e-2 B
    break;
    case 146:
    A 1, 0.0                  , 0.0                  , 0.5996313688621381e-3 B
    A 2, 0.0                  , 0.0                  , 0.7372999718620756e-2 B
    A 3, 0.0                  , 0.0                  , 0.7210515360144488e-2 B
    A 4, 0.6764410400114264e+0, 0.0                  , 0.7116355493117555e-2 B
    A 4, 0.4174961227965453e+0, 0.0                  , 0.6753829486314477e-2 B
    A 4, 0.1574676672039082e+0, 0.0                  , 0.7574394159054034e-2 B
    A 6, 0.1403553811713183e+0, 0.4493328323269557e+0, 0.6991087353303262e-2 B
    break;
    case 170:
    A 1, 0.0                  , 0.0                  , 0.5544842902037365e-2 B
    A 2, 0.0                  , 0.0                  , 0.6071332770670752e-2 B
    A 3, 0.0                  , 0.0                  , 0.6383674773515093e-2 B
    A 4, 0.2551252621114134e+0, 0.0                  , 0.5183387587747790e-2 B
    A 4, 0.6743601460362766e+0, 0.0                  , 0.6317929009813725e-2 B
    A 4, 0.4318910696719410e+0, 0.0                  , 0.6201670006589077e-2 B
    A 5, 0.2613931360335988e+0, 0.0                  , 0.5477143385137348e-2 B
    A 6, 0.4990453161796037e+0, 0.1446630744325115e+0, 0.5968383987681156e-2 B
    break;
    case 194:
    A 1, 0.0                  , 0.0                  , 0.1782340447244611e-2 B
    A 2, 0.0                  , 0.0                  , 0.5716905949977102e-2 B
    A 3, 0.0                  , 0.0                  , 0.5573383178848738e-2 B
    A 4, 0.6712973442695226e+0, 0.0                  , 0.5608704082587997e-2 B
    A 4, 0.2892465627575439e+0, 0.0                  , 0.5158237711805383e-2 B
    A 4, 0.4446933178717437e+0, 0.0                  , 0.5518771467273614e-2 B
    A 4, 0.1299335447650067e+0, 0.0                  , 0.4106777028169394e-2 B
    A 5, 0.3457702197611283e+0, 0.0                  , 0.5051846064614808e-2 B
    A 6, 0.1590417105383530e+0, 0.8360360154824589e+0, 0.5530248916233094e-2 B
    break;
    case 230:
    A 1, 0.0                  , 0.0                  ,-0.5522639919727325e-1 B
    A 3, 0.0                  , 0.0                  , 0.4450274607445226e-2 B
    A 4, 0.4492044687397611e+0, 0.0                  , 0.4496841067921404e-2 B
    A 4, 0.2520419490210201e+0, 0.0                  , 0.5049153450478750e-2 B
    A 4, 0.6981906658447242e+0, 0.0                  , 0.3976408018051883e-2 B
    A 4, 0.6587405243460960e+0, 0.0                  , 0.4401400650381014e-2 B
    A 4, 0.4038544050097660e-1, 0.0                  , 0.1724544350544401e-1 B
    A 5, 0.5823842309715585e+0, 0.0                  , 0.4231083095357343e-2 B
    A 5, 0.3545877390518688e+0, 0.0                  , 0.5198069864064399e-2 B
    A 6, 0.2272181808998187e+0, 0.4864661535886647e+0, 0.4695720972568883e-2 B
    break;
    case 266:
    A 1, 0.0                  , 0.0                  ,-0.1313769127326952e-2 B
    A 2, 0.0                  , 0.0                  ,-0.2522728704859336e-2 B
    A 3, 0.0                  , 0.0                  , 0.4186853881700583e-2 B
    A 4, 0.7039373391585475e+0, 0.0                  , 0.5315167977810885e-2 B
    A 4, 0.1012526248572414e+0, 0.0                  , 0.4047142377086219e-2 B
    A 4, 0.4647448726420539e+0, 0.0                  , 0.4112482394406990e-2 B
    A 4, 0.3277420654971629e+0, 0.0                  , 0.3595584899758782e-2 B
    A 4, 0.6620338663699974e+0, 0.0                  , 0.4256131351428158e-2 B
    A 5, 0.8506508083520399e+0, 0.0                  , 0.4229582700647240e-2 B
    A 6, 0.3233484542692899e+0, 0.1153112011009701e+0, 0.4080914225780505e-2 B
    A 6, 0.2314790158712601e+0, 0.5244939240922365e+0, 0.4071467593830964e-2 B
    break;
    case 302:
    A 1, 0.0                  , 0.0                  , 0.8545911725128148e-3 B
    A 3, 0.0                  , 0.0                  , 0.3599119285025571e-2 B
    A 4, 0.3515640345570105e+0, 0.0                  , 0.3449788424305883e-2 B
    A 4, 0.6566329410219612e+0, 0.0                  , 0.3604822601419882e-2 B
    A 4, 0.4729054132581005e+0, 0.0                  , 0.3576729661743367e-2 B
    A 4, 0.9618308522614784e-1, 0.0                  , 0.2352101413689164e-2 B
    A 4, 0.2219645236294178e+0, 0.0                  , 0.3108953122413675e-2 B
    A 4, 0.7011766416089545e+0, 0.0                  , 0.3650045807677255e-2 B
    A 5, 0.2644152887060663e+0, 0.0                  , 0.2982344963171804e-2 B
    A 5, 0.5718955891878961e+0, 0.0                  , 0.3600820932216460e-2 B
    A 6, 0.2510034751770465e+0, 0.8000727494073952e+0, 0.3571540554273387e-2 B
    A 6, 0.1233548532583327e+0, 0.4127724083168531e+0, 0.3392312205006170e-2 B
    break;
    case 350:
    A 1, 0.0                  , 0.0                  , 0.3006796749453936e-2 B
    A 3, 0.0                  , 0.0                  , 0.3050627745650771e-2 B
    A 4, 0.7068965463912316e+0, 0.0                  , 0.1621104600288991e-2 B
    A 4, 0.4794682625712025e+0, 0.0                  , 0.3005701484901752e-2 B
    A 4, 0.1927533154878019e+0, 0.0                  , 0.2990992529653774e-2 B
    A 4, 0.6930357961327123e+0, 0.0                  , 0.2982170644107595e-2 B
    A 4, 0.3608302115520091e+0, 0.0                  , 0.2721564237310992e-2 B
    A 4, 0.6498486161496169e+0, 0.0                  , 0.3033513795811141e-2 B
    A 5, 0.1932945013230339e+0, 0.0                  , 0.3007949555218533e-2 B
    A 5, 0.3800494919899303e+0, 0.0                  , 0.2881964603055307e-2 B
    A 6, 0.2899558825499574e+0, 0.7934537856582316e+0, 0.2958357626535696e-2 B
    A 6, 0.9684121455103957e-1, 0.8280801506686862e+0, 0.3036020026407088e-2 B
    A 6, 0.1833434647041659e+0, 0.9074658265305127e+0, 0.2832187403926303e-2 B
    break;
    case 434:
    A 1, 0.0                  , 0.0                  , 0.5265897968224436e-3 B
    A 2, 0.0                  , 0.0                  , 0.2548219972002607e-2 B
    A 3, 0.0                  , 0.0                  , 0.2512317418927307e-2 B
    A 4, 0.6909346307509111e+0, 0.0                  , 0.2530403801186355e-2 B
    A 4, 0.1774836054609158e+0, 0.0                  , 0.2014279020918528e-2 B
    A 4, 0.4914342637784746e+0, 0.0                  , 0.2501725168402936e-2 B
    A 4, 0.6456664707424256e+0, 0.0                  , 0.2513267174597564e-2 B
    A 4, 0.2861289010307638e+0, 0.0                  , 0.2302694782227416e-2 B
    A 4, 0.7568084367178018e-1, 0.0                  , 0.1462495621594614e-2 B
    A 4, 0.3927259763368002e+0, 0.0                  , 0.2445373437312980e-2 B
    A 5, 0.8818132877794288e+0, 0.0                  , 0.2417442375638981e-2 B
    A 5, 0.9776428111182649e+0, 0.0                  , 0.1910951282179532e-2 B
    A 6, 0.2054823696403044e+0, 0.8689460322872412e+0, 0.2416930044324775e-2 B
    A 6, 0.5905157048925271e+0, 0.7999278543857286e+0, 0.2512236854563495e-2 B
    A 6, 0.5550152361076807e+0, 0.7717462626915901e+0, 0.2496644054553086e-2 B
    A 6, 0.9371809858553722e+0, 0.3344363145343455e+0, 0.2236607760437849e-2 B
    break;
    case 590:
    A 1, 0.0                  , 0.0                  , 0.3095121295306187e-3 B
    A 3, 0.0                  , 0.0                  , 0.1852379698597489e-2 B
    A 4, 0.7040954938227469e+0, 0.0                  , 0.1871790639277744e-2 B
    A 4, 0.6807744066455243e+0, 0.0                  , 0.1858812585438317e-2 B
    A 4, 0.6372546939258752e+0, 0.0                  , 0.1852028828296213e-2 B
    A 4, 0.5044419707800358e+0, 0.0                  , 0.1846715956151242e-2 B
    A 4, 0.4215761784010967e+0, 0.0                  , 0.1818471778162769e-2 B
    A 4, 0.3317920736472123e+0, 0.0                  , 0.1749564657281154e-2 B
    A 4, 0.2384736701421887e+0, 0.0                  , 0.1617210647254411e-2 B
    A 4, 0.1459036449157763e+0, 0.0                  , 0.1384737234851692e-2 B
    A 4, 0.6095034115507196e-1, 0.0                  , 0.9764331165051050e-3 B
    A 5, 0.6116843442009876e+0, 0.0                  , 0.1857161196774078e-2 B
    A 5, 0.3964755348199858e+0, 0.0                  , 0.1705153996395864e-2 B
    A 5, 0.1724782009907724e+0, 0.0                  , 0.1300321685886048e-2 B
    A 6, 0.5610263808622060e+0, 0.3518280927733519e+0, 0.1842866472905286e-2 B
    A 6, 0.4742392842551980e+0, 0.2634716655937950e+0, 0.1802658934377451e-2 B
    A 6, 0.5984126497885380e+0, 0.1816640840360209e+0, 0.1849830560443660e-2 B
    A 6, 0.3791035407695563e+0, 0.1720795225656878e+0, 0.1713904507106709e-2 B
    A 6, 0.2778673190586244e+0, 0.8213021581932511e-1, 0.1555213603396808e-2 B
    A 6, 0.5033564271075117e+0, 0.8999205842074875e-1, 0.1802239128008525e-2 B
    break;
    case 770:
    A 1, 0.0                  , 0.0                  , 0.2192942088181184e-3 B
    A 2, 0.0                  , 0.0                  , 0.1436433617319080e-2 B
    A 3, 0.0                  , 0.0                  , 0.1421940344335877e-2 B
    A 4, 0.5087204410502360e-1, 0.0                  , 0.6798123511050502e-3 B
    A 4, 0.1228198790178831e+0, 0.0                  , 0.9913184235294912e-3 B
    A 4, 0.2026890814408786e+0, 0.0                  , 0.1180207833238949e-2 B
    A 4, 0.2847745156464294e+0, 0.0                  , 0.1296599602080921e-2 B
    A 4, 0.3656719078978026e+0, 0.0                  , 0.1365871427428316e-2 B
    A 4, 0.4428264886713469e+0, 0.0                  , 0.1402988604775325e-2 B
    A 4, 0.5140619627249735e+0, 0.0                  , 0.1418645563595609e-2 B
    A 4, 0.6306401219166803e+0, 0.0                  , 0.1421376741851662e-2 B
    A 4, 0.6716883332022612e+0, 0.0                  , 0.1423996475490962e-2 B
    A 4, 0.6979792685336881e+0, 0.0                  , 0.1431554042178567e-2 B
    A 5, 0.1446865674195309e+0, 0.0                  , 0.9254401499865368e-3 B
    A 5, 0.3390263475411216e+0, 0.0                  , 0.1250239995053509e-2 B
    A 5, 0.5335804651263506e+0, 0.0                  , 0.1394365843329230e-2 B
    A 6, 0.6944024393349413e-1, 0.2355187894242326e+0, 0.1127089094671749e-2 B
    A 6, 0.2269004109529460e+0, 0.4102182474045730e+0, 0.1345753760910670e-2 B
    A 6, 0.8025574607775339e-1, 0.6214302417481605e+0, 0.1424957283316783e-2 B
    A 6, 0.1467999527896572e+0, 0.3245284345717394e+0, 0.1261523341237750e-2 B
    A 6, 0.1571507769824727e+0, 0.5224482189696630e+0, 0.1392547106052696e-2 B
    A 6, 0.2365702993157246e+0, 0.6017546634089558e+0, 0.1418761677877656e-2 B
    A 6, 0.7714815866765732e-1, 0.4346575516141163e+0, 0.1338366684479554e-2 B
    A 6, 0.3062936666210730e+0, 0.4908826589037616e+0, 0.1393700862676131e-2 B
    A 6, 0.3822477379524787e+0, 0.5648768149099500e+0, 0.1415914757466932e-2 B
    break;
    case 974:
    A 1, 0.0                  , 0.0                  , 0.1438294190527431e-3 B
    A 3, 0.0                  , 0.0                  , 0.1125772288287004e-2 B
    A 4, 0.4292963545341347e-1, 0.0                  , 0.4948029341949241e-3 B
    A 4, 0.1051426854086404e+0, 0.0                  , 0.7357990109125470e-3 B
    A 4, 0.1750024867623087e+0, 0.0                  , 0.8889132771304384e-3 B
    A 4, 0.2477653379650257e+0, 0.0                  , 0.9888347838921435e-3 B
    A 4, 0.3206567123955957e+0, 0.0                  , 0.1053299681709471e-2 B
    A 4, 0.3916520749849983e+0, 0.0                  , 0.1092778807014578e-2 B
    A 4, 0.4590825874187624e+0, 0.0                  , 0.1114389394063227e-2 B
    A 4, 0.5214563888415861e+0, 0.0                  , 0.1123724788051555e-2 B
    A 4, 0.6253170244654199e+0, 0.0                  , 0.1125239325243814e-2 B
    A 4, 0.6637926744523170e+0, 0.0                  , 0.1126153271815905e-2 B
    A 4, 0.6910410398498301e+0, 0.0                  , 0.1130286931123841e-2 B
    A 4, 0.7052907007457760e+0, 0.0                  , 0.1134986534363955e-2 B
    A 5, 0.1236686762657990e+0, 0.0                  , 0.6823367927109931e-3 B
    A 5, 0.2940777114468387e+0, 0.0                  , 0.9454158160447096e-3 B
    A 5, 0.4697753849207649e+0, 0.0                  , 0.1074429975385679e-2 B
    A 5, 0.6334563241139567e+0, 0.0                  , 0.1129300086569132e-2 B
    A 6, 0.5974048614181342e-1, 0.2029128752777523e+0, 0.8436884500901954e-3 B
    A 6, 0.1375760408473636e+0, 0.4602621942484054e+0, 0.1075255720448885e-2 B
    A 6, 0.3391016526336286e+0, 0.5030673999662036e+0, 0.1108577236864462e-2 B
    A 6, 0.1271675191439820e+0, 0.2817606422442134e+0, 0.9566475323783357e-3 B
    A 6, 0.2693120740413512e+0, 0.4331561291720157e+0, 0.1080663250717391e-2 B
    A 6, 0.1419786452601918e+0, 0.6256167358580814e+0, 0.1126797131196295e-2 B
    A 6, 0.6709284600738255e-1, 0.3798395216859157e+0, 0.1022568715358061e-2 B
    A 6, 0.7057738183256172e-1, 0.5517505421423520e+0, 0.1108960267713108e-2 B
    A 6, 0.2783888477882155e+0, 0.6029619156159187e+0, 0.1122790653435766e-2 B
    A 6, 0.1979578938917407e+0, 0.3589606329589096e+0, 0.1032401847117460e-2 B
    A 6, 0.2087307061103274e+0, 0.5348666438135476e+0, 0.1107249382283854e-2 B
    A 6, 0.4055122137872836e+0, 0.5674997546074373e+0, 0.1121780048519972e-2 B
    break;
    case 1202:
    A 1, 0.0                  , 0.0                  , 0.1105189233267572e-3 B
    A 2, 0.0                  , 0.0                  , 0.9205232738090741e-3 B
    A 3, 0.0                  , 0.0                  , 0.9133159786443561e-3 B
    A 4, 0.3712636449657089e-1, 0.0                  , 0.3690421898017899e-3 B
    A 4, 0.9140060412262223e-1, 0.0                  , 0.5603990928680660e-3 B
    A 4, 0.1531077852469906e+0, 0.0                  , 0.6865297629282609e-3 B
    A 4, 0.2180928891660612e+0, 0.0                  , 0.7720338551145630e-3 B
    A 4, 0.2839874532200175e+0, 0.0                  , 0.8301545958894795e-3 B
    A 4, 0.3491177600963764e+0, 0.0                  , 0.8686692550179628e-3 B
    A 4, 0.4121431461444309e+0, 0.0                  , 0.8927076285846890e-3 B
    A 4, 0.4718993627149127e+0, 0.0                  , 0.9060820238568219e-3 B
    A 4, 0.5273145452842337e+0, 0.0                  , 0.9119777254940867e-3 B
    A 4, 0.6209475332444019e+0, 0.0                  , 0.9128720138604181e-3 B
    A 4, 0.6569722711857291e+0, 0.0                  , 0.9130714935691735e-3 B
    A 4, 0.6841788309070143e+0, 0.0                  , 0.9152873784554116e-3 B
    A 4, 0.7012604330123631e+0, 0.0                  , 0.9187436274321654e-3 B
    A 5, 0.1072382215478166e+0, 0.0                  , 0.5176977312965694e-3 B
    A 5, 0.2582068959496968e+0, 0.0                  , 0.7331143682101417e-3 B
    A 5, 0.4172752955306717e+0, 0.0                  , 0.8463232836379928e-3 B
    A 5, 0.5700366911792503e+0, 0.0                  , 0.9031122694253992e-3 B
    A 6, 0.9827986018263947e+0, 0.1771774022615325e+0, 0.6485778453163257e-3 B
    A 6, 0.9624249230326228e+0, 0.2475716463426288e+0, 0.7435030910982369e-3 B
    A 6, 0.9402007994128811e+0, 0.3354616289066489e+0, 0.7998527891839054e-3 B
    A 6, 0.9320822040143202e+0, 0.3173615246611977e+0, 0.8101731497468018e-3 B
    A 6, 0.9043674199393299e+0, 0.4090268427085357e+0, 0.8483389574594331e-3 B
    A 6, 0.8912407560074747e+0, 0.3854291150669224e+0, 0.8556299257311812e-3 B
    A 6, 0.8676435628462708e+0, 0.4932221184851285e+0, 0.8803208679738260e-3 B
    A 6, 0.8581979986041619e+0, 0.4785320675922435e+0, 0.8811048182425720e-3 B
    A 6, 0.8396753624049856e+0, 0.4507422593157064e+0, 0.8850282341265444e-3 B
    A 6, 0.8165288564022188e+0, 0.5632123020762100e+0, 0.9021342299040653e-3 B
    A 6, 0.8015469370783529e+0, 0.5434303569693900e+0, 0.9010091677105086e-3 B
    A 6, 0.7773563069070351e+0, 0.5123518486419871e+0, 0.9022692938426915e-3 B
    A 6, 0.7661621213900394e+0, 0.6394279634749102e+0, 0.9158016174693465e-3 B
    A 6, 0.7553584143533510e+0, 0.6269805509024392e+0, 0.9131578003189435e-3 B
    A 6, 0.7344305757559503e+0, 0.6031161693096310e+0, 0.9107813579482705e-3 B
    A 6, 0.7043837184021765e+0, 0.5693702498468441e+0, 0.9105760258970126e-3 B
    break;
    case 1454:
    A 1, 0.0                  , 0.0                  , 0.7777160743261247e-4 B
    A 3, 0.0                  , 0.0                  , 0.7557646413004701e-3 B
    A 4, 0.3229290663413854e-1, 0.0                  , 0.2841633806090617e-3 B
    A 4, 0.8036733271462222e-1, 0.0                  , 0.4374419127053555e-3 B
    A 4, 0.1354289960531653e+0, 0.0                  , 0.5417174740872172e-3 B
    A 4, 0.1938963861114426e+0, 0.0                  , 0.6148000891358593e-3 B
    A 4, 0.2537343715011275e+0, 0.0                  , 0.6664394485800705e-3 B
    A 4, 0.3135251434752570e+0, 0.0                  , 0.7025039356923220e-3 B
    A 4, 0.3721558339375338e+0, 0.0                  , 0.7268511789249627e-3 B
    A 4, 0.4286809575195696e+0, 0.0                  , 0.7422637534208629e-3 B
    A 4, 0.4822510128282994e+0, 0.0                  , 0.7509545035841214e-3 B
    A 4, 0.5320679333566263e+0, 0.0                  , 0.7548535057718401e-3 B
    A 4, 0.6172998195394274e+0, 0.0                  , 0.7554088969774001e-3 B
    A 4, 0.6510679849127481e+0, 0.0                  , 0.7553147174442808e-3 B
    A 4, 0.6777315251687360e+0, 0.0                  , 0.7564767653292297e-3 B
    A 4, 0.6963109410648741e+0, 0.0                  , 0.7587991808518730e-3 B
    A 4, 0.7058935009831749e+0, 0.0                  , 0.7608261832033027e-3 B
    A 5, 0.9955546194091857e+0, 0.0                  , 0.4021680447874916e-3 B
    A 5, 0.9734115901794209e+0, 0.0                  , 0.5804871793945964e-3 B
    A 5, 0.9275693732388626e+0, 0.0                  , 0.6792151955945159e-3 B
    A 5, 0.8568022422795103e+0, 0.0                  , 0.7336741211286294e-3 B
    A 5, 0.7623495553719372e+0, 0.0                  , 0.7581866300989608e-3 B
    A 6, 0.5707522908892223e+0, 0.4387028039889501e+0, 0.7538257859800743e-3 B
    A 6, 0.5196463388403083e+0, 0.3858908414762617e+0, 0.7483517247053123e-3 B
    A 6, 0.4646337531215351e+0, 0.3301937372343854e+0, 0.7371763661112059e-3 B
    A 6, 0.4063901697557691e+0, 0.2725423573563777e+0, 0.7183448895756934e-3 B
    A 6, 0.3456329466643087e+0, 0.2139510237495250e+0, 0.6895815529822191e-3 B
    A 6, 0.2831395121050332e+0, 0.1555922309786647e+0, 0.6480105801792886e-3 B
    A 6, 0.2197682022925330e+0, 0.9892878979686097e-1, 0.5897558896594636e-3 B
    A 6, 0.1564696098650355e+0, 0.4598642910675510e-1, 0.5095708849247346e-3 B
    A 6, 0.6027356673721295e+0, 0.3376625140173426e+0, 0.7536906428909755e-3 B
    A 6, 0.5496032320255096e+0, 0.2822301309727988e+0, 0.7472505965575118e-3 B
    A 6, 0.4921707755234567e+0, 0.2248632342592540e+0, 0.7343017132279698e-3 B
    A 6, 0.4309422998598483e+0, 0.1666224723456479e+0, 0.7130871582177445e-3 B
    A 6, 0.3664108182313672e+0, 0.1086964901822169e+0, 0.6817022032112776e-3 B
    A 6, 0.2990189057758436e+0, 0.5251989784120085e-1, 0.6380941145604121e-3 B
    A 6, 0.6268724013144998e+0, 0.2297523657550023e+0, 0.7550381377920310e-3 B
    A 6, 0.5707324144834607e+0, 0.1723080607093800e+0, 0.7478646640144802e-3 B
    A 6, 0.5096360901960365e+0, 0.1140238465390513e+0, 0.7335918720601220e-3 B
    A 6, 0.4438729938312456e+0, 0.5611522095882537e-1, 0.7110120527658118e-3 B
    A 6, 0.6419978471082389e+0, 0.1164174423140873e+0, 0.7571363978689501e-3 B
    A 6, 0.5817218061802611e+0, 0.5797589531445219e-1, 0.7489908329079234e-3 B
    break;
    case 1730:
    A 1, 0.0                  , 0.0                  , 0.6309049437420976e-4 B
    A 2, 0.0                  , 0.0                  , 0.6398287705571748e-3 B
    A 3, 0.0                  , 0.0                  , 0.6357185073530720e-3 B
    A 4, 0.2860923126194662e-1, 0.0                  , 0.2221207162188168e-3 B
    A 4, 0.7142556767711522e-1, 0.0                  , 0.3475784022286848e-3 B
    A 4, 0.1209199540995559e+0, 0.0                  , 0.4350742443589804e-3 B
    A 4, 0.1738673106594379e+0, 0.0                  , 0.4978569136522127e-3 B
    A 4, 0.2284645438467734e+0, 0.0                  , 0.5435036221998053e-3 B
    A 4, 0.2834807671701512e+0, 0.0                  , 0.5765913388219542e-3 B
    A 4, 0.3379680145467339e+0, 0.0                  , 0.6001200359226003e-3 B
    A 4, 0.3911355454819537e+0, 0.0                  , 0.6162178172717512e-3 B
    A 4, 0.4422860353001403e+0, 0.0                  , 0.6265218152438485e-3 B
    A 4, 0.4907781568726057e+0, 0.0                  , 0.6323987160974212e-3 B
    A 4, 0.5360006153211468e+0, 0.0                  , 0.6350767851540569e-3 B
    A 4, 0.6142105973596603e+0, 0.0                  , 0.6354362775297107e-3 B
    A 4, 0.6459300387977504e+0, 0.0                  , 0.6352302462706235e-3 B
    A 4, 0.6718056125089225e+0, 0.0                  , 0.6358117881417972e-3 B
    A 4, 0.6910888533186254e+0, 0.0                  , 0.6373101590310117e-3 B
    A 4, 0.7030467416823252e+0, 0.0                  , 0.6390428961368665e-3 B
    A 5, 0.8354951166354646e-1, 0.0                  , 0.3186913449946576e-3 B
    A 5, 0.2050143009099486e+0, 0.0                  , 0.4678028558591711e-3 B
    A 5, 0.3370208290706637e+0, 0.0                  , 0.5538829697598626e-3 B
    A 5, 0.4689051484233963e+0, 0.0                  , 0.6044475907190476e-3 B
    A 5, 0.5939400424557334e+0, 0.0                  , 0.6313575103509012e-3 B
    A 6, 0.1394983311832261e+0, 0.4097581162050343e-1, 0.4078626431855630e-3 B
    A 6, 0.1967999180485014e+0, 0.8851987391293348e-1, 0.4759933057812725e-3 B
    A 6, 0.2546183732548967e+0, 0.1397680182969819e+0, 0.5268151186413440e-3 B
    A 6, 0.3121281074713875e+0, 0.1929452542226526e+0, 0.5643048560507316e-3 B
    A 6, 0.3685981078502492e+0, 0.2467898337061562e+0, 0.5914501076613073e-3 B
    A 6, 0.4233760321547856e+0, 0.3003104124785409e+0, 0.6104561257874195e-3 B
    A 6, 0.4758671236059246e+0, 0.3526684328175033e+0, 0.6230252860707806e-3 B
    A 6, 0.5255178579796463e+0, 0.4031134861145713e+0, 0.6305618761760796e-3 B
    A 6, 0.5718025633734589e+0, 0.4509426448342351e+0, 0.6343092767597889e-3 B
    A 6, 0.2686927772723415e+0, 0.4711322502423248e-1, 0.5176268945737826e-3 B
    A 6, 0.3306006819904809e+0, 0.9784487303942695e-1, 0.5564840313313692e-3 B
    A 6, 0.3904906850594983e+0, 0.1505395810025273e+0, 0.5856426671038980e-3 B
    A 6, 0.4479957951904390e+0, 0.2039728156296050e+0, 0.6066386925777091e-3 B
    A 6, 0.5027076848919780e+0, 0.2571529941121107e+0, 0.6208824962234458e-3 B
    A 6, 0.5542087392260217e+0, 0.3092191375815670e+0, 0.6296314297822907e-3 B
    A 6, 0.6020850887375187e+0, 0.3593807506130276e+0, 0.6340423756791859e-3 B
    A 6, 0.4019851409179594e+0, 0.5063389934378671e-1, 0.5829627677107342e-3 B
    A 6, 0.4635614567449800e+0, 0.1032422269160612e+0, 0.6048693376081110e-3 B
    A 6, 0.5215860931591575e+0, 0.1566322094006254e+0, 0.6202362317732461e-3 B
    A 6, 0.5758202499099271e+0, 0.2098082827491099e+0, 0.6299005328403779e-3 B
    A 6, 0.6259893683876795e+0, 0.2618824114553391e+0, 0.6347722390609353e-3 B
    A 6, 0.5313795124811891e+0, 0.5263245019338556e-1, 0.6203778981238834e-3 B
    A 6, 0.5893317955931995e+0, 0.1061059730982005e+0, 0.6308414671239979e-3 B
    A 6, 0.6426246321215801e+0, 0.1594171564034221e+0, 0.6362706466959498e-3 B
    A 6, 0.6511904367376113e+0, 0.5354789536565540e-1, 0.6375414170333233e-3 B
    break;
    case 2030:
    A 1, 0.0                  , 0.0                  , 0.4656031899197431e-4 B
    A 3, 0.0                  , 0.0                  , 0.5421549195295507e-3 B
    A 4, 0.2540835336814348e-1, 0.0                  , 0.1778522133346553e-3 B
    A 4, 0.6399322800504915e-1, 0.0                  , 0.2811325405682796e-3 B
    A 4, 0.1088269469804125e+0, 0.0                  , 0.3548896312631459e-3 B
    A 4, 0.1570670798818287e+0, 0.0                  , 0.4090310897173364e-3 B
    A 4, 0.2071163932282514e+0, 0.0                  , 0.4493286134169965e-3 B
    A 4, 0.2578914044450844e+0, 0.0                  , 0.4793728447962723e-3 B
    A 4, 0.3085687558169623e+0, 0.0                  , 0.5015415319164265e-3 B
    A 4, 0.3584719706267024e+0, 0.0                  , 0.5175127372677937e-3 B
    A 4, 0.4070135594428709e+0, 0.0                  , 0.5285522262081019e-3 B
    A 4, 0.4536618626222638e+0, 0.0                  , 0.5356832703713962e-3 B
    A 4, 0.4979195686463577e+0, 0.0                  , 0.5397914736175170e-3 B
    A 4, 0.5393075111126999e+0, 0.0                  , 0.5416899441599930e-3 B
    A 4, 0.6115617676843916e+0, 0.0                  , 0.5419308476889938e-3 B
    A 4, 0.6414308435160159e+0, 0.0                  , 0.5416936902030596e-3 B
    A 4, 0.6664099412721607e+0, 0.0                  , 0.5419544338703164e-3 B
    A 4, 0.6859161771214913e+0, 0.0                  , 0.5428983656630975e-3 B
    A 4, 0.6993625593503890e+0, 0.0                  , 0.5442286500098193e-3 B
    A 4, 0.7062393387719380e+0, 0.0                  , 0.5452250345057301e-3 B
    A 5, 0.7479028168349763e-1, 0.0                  , 0.2568002497728530e-3 B
    A 5, 0.1848951153969366e+0, 0.0                  , 0.3827211700292145e-3 B
    A 5, 0.3059529066581305e+0, 0.0                  , 0.4579491561917824e-3 B
    A 5, 0.4285556101021362e+0, 0.0                  , 0.5042003969083574e-3 B
    A 5, 0.5468758653496526e+0, 0.0                  , 0.5312708889976025e-3 B
    A 5, 0.6565821978343439e+0, 0.0                  , 0.5438401790747117e-3 B
    A 6, 0.1253901572367117e+0, 0.3681917226439641e-1, 0.3316041873197344e-3 B
    A 6, 0.1775721510383941e+0, 0.7982487607213301e-1, 0.3899113567153771e-3 B
    A 6, 0.2305693358216114e+0, 0.1264640966592335e+0, 0.4343343327201309e-3 B
    A 6, 0.2836502845992063e+0, 0.1751585683418957e+0, 0.4679415262318919e-3 B
    A 6, 0.3361794746232590e+0, 0.2247995907632670e+0, 0.4930847981631031e-3 B
    A 6, 0.3875979172264824e+0, 0.2745299257422246e+0, 0.5115031867540091e-3 B
    A 6, 0.4374019316999074e+0, 0.3236373482441118e+0, 0.5245217148457367e-3 B
    A 6, 0.4851275843340022e+0, 0.3714967859436741e+0, 0.5332041499895321e-3 B
    A 6, 0.5303391803806868e+0, 0.4175353646321745e+0, 0.5384583126021542e-3 B
    A 6, 0.5726197380596287e+0, 0.4612084406355461e+0, 0.5411067210798852e-3 B
    A 6, 0.2431520732564863e+0, 0.4258040133043952e-1, 0.4259797391468714e-3 B
    A 6, 0.3002096800895869e+0, 0.8869424306722721e-1, 0.4604931368460021e-3 B
    A 6, 0.3558554457457432e+0, 0.1368811706510655e+0, 0.4871814878255202e-3 B
    A 6, 0.4097782537048887e+0, 0.1860739985015033e+0, 0.5072242910074885e-3 B
    A 6, 0.4616337666067458e+0, 0.2354235077395853e+0, 0.5217069845235350e-3 B
    A 6, 0.5110707008417874e+0, 0.2842074921347011e+0, 0.5315785966280310e-3 B
    A 6, 0.5577415286163795e+0, 0.3317784414984102e+0, 0.5376833708758905e-3 B
    A 6, 0.6013060431366950e+0, 0.3775299002040700e+0, 0.5408032092069521e-3 B
    A 6, 0.3661596767261781e+0, 0.4599367887164592e-1, 0.4842744917904866e-3 B
    A 6, 0.4237633153506581e+0, 0.9404893773654421e-1, 0.5048926076188130e-3 B
    A 6, 0.4786328454658452e+0, 0.1431377109091971e+0, 0.5202607980478373e-3 B
    A 6, 0.5305702076789774e+0, 0.1924186388843570e+0, 0.5309932388325743e-3 B
    A 6, 0.5793436224231788e+0, 0.2411590944775190e+0, 0.5377419770895208e-3 B
    A 6, 0.6247069017094747e+0, 0.2886871491583605e+0, 0.5411696331677717e-3 B
    A 6, 0.4874315552535204e+0, 0.4804978774953206e-1, 0.5197996293282420e-3 B
    A 6, 0.5427337322059053e+0, 0.9716857199366665e-1, 0.5311120836622945e-3 B
    A 6, 0.5943493747246700e+0, 0.1465205839795055e+0, 0.5384309319956951e-3 B
    A 6, 0.6421314033564943e+0, 0.1953579449803574e+0, 0.5421859504051886e-3 B
    A 6, 0.6020628374713980e+0, 0.4916375015738108e-1, 0.5390948355046314e-3 B
    A 6, 0.6529222529856881e+0, 0.9861621540127005e-1, 0.5433312705027845e-3 B
    break;
    case 2354:
    A 1, 0.0                  , 0.0                  , 0.3922616270665292e-4 B
    A 2, 0.0                  , 0.0                  , 0.4703831750854424e-3 B
    A 3, 0.0                  , 0.0                  , 0.4678202801282136e-3 B
    A 4, 0.2290024646530589e-1, 0.0                  , 0.1437832228979900e-3 B
    A 4, 0.5779086652271284e-1, 0.0                  , 0.2303572493577644e-3 B
    A 4, 0.9863103576375984e-1, 0.0                  , 0.2933110752447454e-3 B
    A 4, 0.1428155792982185e+0, 0.0                  , 0.3402905998359838e-3 B
    A 4, 0.1888978116601463e+0, 0.0                  , 0.3759138466870372e-3 B
    A 4, 0.2359091682970210e+0, 0.0                  , 0.4030638447899798e-3 B
    A 4, 0.2831228833706171e+0, 0.0                  , 0.4236591432242211e-3 B
    A 4, 0.3299495857966693e+0, 0.0                  , 0.4390522656946746e-3 B
    A 4, 0.3758840802660796e+0, 0.0                  , 0.4502523466626247e-3 B
    A 4, 0.4204751831009480e+0, 0.0                  , 0.4580577727783541e-3 B
    A 4, 0.4633068518751051e+0, 0.0                  , 0.4631391616615899e-3 B
    A 4, 0.5039849474507313e+0, 0.0                  , 0.4660928953698676e-3 B
    A 4, 0.5421265793440747e+0, 0.0                  , 0.4674751807936953e-3 B
    A 4, 0.6092660230557310e+0, 0.0                  , 0.4676414903932920e-3 B
    A 4, 0.6374654204984869e+0, 0.0                  , 0.4674086492347870e-3 B
    A 4, 0.6615136472609892e+0, 0.0                  , 0.4674928539483207e-3 B
    A 4, 0.6809487285958127e+0, 0.0                  , 0.4680748979686447e-3 B
    A 4, 0.6952980021665196e+0, 0.0                  , 0.4690449806389040e-3 B
    A 4, 0.7041245497695400e+0, 0.0                  , 0.4699877075860818e-3 B
    A 5, 0.6744033088306065e-1, 0.0                  , 0.2099942281069176e-3 B
    A 5, 0.1678684485334166e+0, 0.0                  , 0.3172269150712804e-3 B
    A 5, 0.2793559049539613e+0, 0.0                  , 0.3832051358546523e-3 B
    A 5, 0.3935264218057639e+0, 0.0                  , 0.4252193818146985e-3 B
    A 5, 0.5052629268232558e+0, 0.0                  , 0.4513807963755000e-3 B
    A 5, 0.6107905315437531e+0, 0.0                  , 0.4657797469114178e-3 B
    A 6, 0.1135081039843524e+0, 0.3331954884662588e-1, 0.2733362800522836e-3 B
    A 6, 0.1612866626099378e+0, 0.7247167465436538e-1, 0.3235485368463559e-3 B
    A 6, 0.2100786550168205e+0, 0.1151539110849745e+0, 0.3624908726013453e-3 B
    A 6, 0.2592282009459942e+0, 0.1599491097143677e+0, 0.3925540070712828e-3 B
    A 6, 0.3081740561320203e+0, 0.2058699956028027e+0, 0.4156129781116235e-3 B
    A 6, 0.3564289781578164e+0, 0.2521624953502911e+0, 0.4330644984623263e-3 B
    A 6, 0.4035587288240703e+0, 0.2982090785797674e+0, 0.4459677725921312e-3 B
    A 6, 0.4491671196373903e+0, 0.3434762087235733e+0, 0.4551593004456795e-3 B
    A 6, 0.4928854782917489e+0, 0.3874831357203437e+0, 0.4613341462749918e-3 B
    A 6, 0.5343646791958988e+0, 0.4297814821746926e+0, 0.4651019618269806e-3 B
    A 6, 0.5732683216530990e+0, 0.4699402260943537e+0, 0.4670249536100625e-3 B
    A 6, 0.2214131583218986e+0, 0.3873602040643895e-1, 0.3549555576441708e-3 B
    A 6, 0.2741796504750071e+0, 0.8089496256902013e-1, 0.3856108245249010e-3 B
    A 6, 0.3259797439149485e+0, 0.1251732177620872e+0, 0.4098622845756882e-3 B
    A 6, 0.3765441148826891e+0, 0.1706260286403185e+0, 0.4286328604268950e-3 B
    A 6, 0.4255773574530558e+0, 0.2165115147300408e+0, 0.4427802198993945e-3 B
    A 6, 0.4727795117058430e+0, 0.2622089812225259e+0, 0.4530473511488561e-3 B
    A 6, 0.5178546895819012e+0, 0.3071721431296201e+0, 0.4600805475703138e-3 B
    A 6, 0.5605141192097460e+0, 0.3508998998801138e+0, 0.4644599059958017e-3 B
    A 6, 0.6004763319352512e+0, 0.3929160876166931e+0, 0.4667274455712508e-3 B
    A 6, 0.3352842634946949e+0, 0.4202563457288019e-1, 0.4069360518020356e-3 B
    A 6, 0.3891971629814670e+0, 0.8614309758870850e-1, 0.4260442819919195e-3 B
    A 6, 0.4409875565542281e+0, 0.1314500879380001e+0, 0.4408678508029063e-3 B
    A 6, 0.4904893058592484e+0, 0.1772189657383859e+0, 0.4518748115548597e-3 B
    A 6, 0.5375056138769549e+0, 0.2228277110050294e+0, 0.4595564875375116e-3 B
    A 6, 0.5818255708669969e+0, 0.2677179935014386e+0, 0.4643988774315846e-3 B
    A 6, 0.6232334858144959e+0, 0.3113675035544165e+0, 0.4668827491646946e-3 B
    A 6, 0.4489485354492058e+0, 0.4409162378368174e-1, 0.4400541823741973e-3 B
    A 6, 0.5015136875933150e+0, 0.8939009917748489e-1, 0.4514512890193797e-3 B
    A 6, 0.5511300550512623e+0, 0.1351806029383365e+0, 0.4596198627347549e-3 B
    A 6, 0.5976720409858000e+0, 0.1808370355053196e+0, 0.4648659016801781e-3 B
    A 6, 0.6409956378989354e+0, 0.2257852192301602e+0, 0.4675502017157673e-3 B
    A 6, 0.5581222330827514e+0, 0.4532173421637160e-1, 0.4598494476455523e-3 B
    A 6, 0.6074705984161695e+0, 0.9117488031840314e-1, 0.4654916955152048e-3 B
    A 6, 0.6532272537379033e+0, 0.1369294213140155e+0, 0.4684709779505137e-3 B
    A 6, 0.6594761494500487e+0, 0.4589901487275583e-1, 0.4691445539106986e-3 B
    break;
    case 2702:
    A 1, 0.0                  , 0.0                  , 0.2998675149888161e-4 B
    A 3, 0.0                  , 0.0                  , 0.4077860529495355e-3 B
    A 4, 0.2065562538818703e-1, 0.0                  , 0.1185349192520667e-3 B
    A 4, 0.5250918173022379e-1, 0.0                  , 0.1913408643425751e-3 B
    A 4, 0.8993480082038376e-1, 0.0                  , 0.2452886577209897e-3 B
    A 4, 0.1306023924436019e+0, 0.0                  , 0.2862408183288702e-3 B
    A 4, 0.1732060388531418e+0, 0.0                  , 0.3178032258257357e-3 B
    A 4, 0.2168727084820249e+0, 0.0                  , 0.3422945667633690e-3 B
    A 4, 0.2609528309173586e+0, 0.0                  , 0.3612790520235922e-3 B
    A 4, 0.3049252927938952e+0, 0.0                  , 0.3758638229818521e-3 B
    A 4, 0.3483484138084404e+0, 0.0                  , 0.3868711798859953e-3 B
    A 4, 0.3908321549106406e+0, 0.0                  , 0.3949429933189938e-3 B
    A 4, 0.4320210071894814e+0, 0.0                  , 0.4006068107541156e-3 B
    A 4, 0.4715824795890053e+0, 0.0                  , 0.4043192149672723e-3 B
    A 4, 0.5091984794078453e+0, 0.0                  , 0.4064947495808078e-3 B
    A 4, 0.5445580145650803e+0, 0.0                  , 0.4075245619813152e-3 B
    A 4, 0.6072575796841768e+0, 0.0                  , 0.4076423540893566e-3 B
    A 4, 0.6339484505755803e+0, 0.0                  , 0.4074280862251555e-3 B
    A 4, 0.6570718257486958e+0, 0.0                  , 0.4074163756012244e-3 B
    A 4, 0.6762557330090709e+0, 0.0                  , 0.4077647795071246e-3 B
    A 4, 0.6911161696923790e+0, 0.0                  , 0.4084517552782530e-3 B
    A 4, 0.7012841911659961e+0, 0.0                  , 0.4092468459224052e-3 B
    A 4, 0.7064559272410020e+0, 0.0                  , 0.4097872687240906e-3 B
    A 5, 0.6123554989894765e-1, 0.0                  , 0.1738986811745028e-3 B
    A 5, 0.1533070348312393e+0, 0.0                  , 0.2659616045280191e-3 B
    A 5, 0.2563902605244206e+0, 0.0                  , 0.3240596008171533e-3 B
    A 5, 0.3629346991663361e+0, 0.0                  , 0.3621195964432943e-3 B
    A 5, 0.4683949968987538e+0, 0.0                  , 0.3868838330760539e-3 B
    A 5, 0.5694479240657952e+0, 0.0                  , 0.4018911532693111e-3 B
    A 5, 0.6634465430993955e+0, 0.0                  , 0.4089929432983252e-3 B
    A 6, 0.1033958573552305e+0, 0.3034544009063584e-1, 0.2279907527706409e-3 B
    A 6, 0.1473521412414395e+0, 0.6618803044247135e-1, 0.2715205490578897e-3 B
    A 6, 0.1924552158705967e+0, 0.1054431128987715e+0, 0.3057917896703976e-3 B
    A 6, 0.2381094362890328e+0, 0.1468263551238858e+0, 0.3326913052452555e-3 B
    A 6, 0.2838121707936760e+0, 0.1894486108187886e+0, 0.3537334711890037e-3 B
    A 6, 0.3291323133373415e+0, 0.2326374238761579e+0, 0.3700567500783129e-3 B
    A 6, 0.3736896978741460e+0, 0.2758485808485768e+0, 0.3825245372589122e-3 B
    A 6, 0.4171406040760013e+0, 0.3186179331996921e+0, 0.3918125171518296e-3 B
    A 6, 0.4591677985256915e+0, 0.3605329796303794e+0, 0.3984720419937579e-3 B
    A 6, 0.4994733831718418e+0, 0.4012147253586509e+0, 0.4029746003338211e-3 B
    A 6, 0.5377731830445096e+0, 0.4403050025570692e+0, 0.4057428632156627e-3 B
    A 6, 0.5737917830001331e+0, 0.4774565904277483e+0, 0.4071719274114857e-3 B
    A 6, 0.2027323586271389e+0, 0.3544122504976147e-1, 0.2990236950664119e-3 B
    A 6, 0.2516942375187273e+0, 0.7418304388646328e-1, 0.3262951734212878e-3 B
    A 6, 0.3000227995257181e+0, 0.1150502745727186e+0, 0.3482634608242413e-3 B
    A 6, 0.3474806691046342e+0, 0.1571963371209364e+0, 0.3656596681700892e-3 B
    A 6, 0.3938103180359209e+0, 0.1999631877247100e+0, 0.3791740467794218e-3 B
    A 6, 0.4387519590455703e+0, 0.2428073457846535e+0, 0.3894034450156905e-3 B
    A 6, 0.4820503960077787e+0, 0.2852575132906155e+0, 0.3968600245508371e-3 B
    A 6, 0.5234573778475101e+0, 0.3268884208674639e+0, 0.4019931351420050e-3 B
    A 6, 0.5627318647235282e+0, 0.3673033321675939e+0, 0.4052108801278599e-3 B
    A 6, 0.5996390607156954e+0, 0.4061211551830290e+0, 0.4068978613940934e-3 B
    A 6, 0.3084780753791947e+0, 0.3860125523100059e-1, 0.3454275351319704e-3 B
    A 6, 0.3589988275920223e+0, 0.7928938987104867e-1, 0.3629963537007920e-3 B
    A 6, 0.4078628415881973e+0, 0.1212614643030087e+0, 0.3770187233889873e-3 B
    A 6, 0.4549287258889735e+0, 0.1638770827382693e+0, 0.3878608613694378e-3 B
    A 6, 0.5000278512957279e+0, 0.2065965798260176e+0, 0.3959065270221274e-3 B
    A 6, 0.5429785044928199e+0, 0.2489436378852235e+0, 0.4015286975463570e-3 B
    A 6, 0.5835939850491711e+0, 0.2904811368946891e+0, 0.4050866785614717e-3 B
    A 6, 0.6216870353444856e+0, 0.3307941957666609e+0, 0.4069320185051913e-3 B
    A 6, 0.4151104662709091e+0, 0.4064829146052554e-1, 0.3760120964062763e-3 B
    A 6, 0.4649804275009218e+0, 0.8258424547294755e-1, 0.3870969564418064e-3 B
    A 6, 0.5124695757009662e+0, 0.1251841962027289e+0, 0.3955287790534055e-3 B
    A 6, 0.5574711100606224e+0, 0.1679107505976331e+0, 0.4015361911302668e-3 B
    A 6, 0.5998597333287227e+0, 0.2102805057358715e+0, 0.4053836986719548e-3 B
    A 6, 0.6395007148516600e+0, 0.2518418087774107e+0, 0.4073578673299117e-3 B
    A 6, 0.5188456224746252e+0, 0.4194321676077518e-1, 0.3954628379231406e-3 B
    A 6, 0.5664190707942778e+0, 0.8457661551921499e-1, 0.4017645508847530e-3 B
    A 6, 0.6110464353283153e+0, 0.1273652932519396e+0, 0.4059030348651293e-3 B
    A 6, 0.6526430302051563e+0, 0.1698173239076354e+0, 0.4080565809484880e-3 B
    A 6, 0.6167551880377548e+0, 0.4266398851548864e-1, 0.4063018753664651e-3 B
    A 6, 0.6607195418355383e+0, 0.8551925814238349e-1, 0.4087191292799671e-3 B
    break;
    case 3074:
    A 1, 0.0                  , 0.0                  , 0.2599095953754734e-4 B
    A 2, 0.0                  , 0.0                  , 0.3603134089687541e-3 B
    A 3, 0.0                  , 0.0                  , 0.3586067974412447e-3 B
    A 4, 0.1886108518723392e-1, 0.0                  , 0.9831528474385880e-4 B
    A 4, 0.4800217244625303e-1, 0.0                  , 0.1605023107954450e-3 B
    A 4, 0.8244922058397242e-1, 0.0                  , 0.2072200131464099e-3 B
    A 4, 0.1200408362484023e+0, 0.0                  , 0.2431297618814187e-3 B
    A 4, 0.1595773530809965e+0, 0.0                  , 0.2711819064496707e-3 B
    A 4, 0.2002635973434064e+0, 0.0                  , 0.2932762038321116e-3 B
    A 4, 0.2415127590139982e+0, 0.0                  , 0.3107032514197368e-3 B
    A 4, 0.2828584158458477e+0, 0.0                  , 0.3243808058921213e-3 B
    A 4, 0.3239091015338138e+0, 0.0                  , 0.3349899091374030e-3 B
    A 4, 0.3643225097962194e+0, 0.0                  , 0.3430580688505218e-3 B
    A 4, 0.4037897083691802e+0, 0.0                  , 0.3490124109290343e-3 B
    A 4, 0.4420247515194127e+0, 0.0                  , 0.3532148948561955e-3 B
    A 4, 0.4787572538464938e+0, 0.0                  , 0.3559862669062833e-3 B
    A 4, 0.5137265251275234e+0, 0.0                  , 0.3576224317551411e-3 B
    A 4, 0.5466764056654611e+0, 0.0                  , 0.3584050533086076e-3 B
    A 4, 0.6054859420813535e+0, 0.0                  , 0.3584903581373224e-3 B
    A 4, 0.6308106701764562e+0, 0.0                  , 0.3582991879040586e-3 B
    A 4, 0.6530369230179584e+0, 0.0                  , 0.3582371187963125e-3 B
    A 4, 0.6718609524611158e+0, 0.0                  , 0.3584353631122350e-3 B
    A 4, 0.6869676499894013e+0, 0.0                  , 0.3589120166517785e-3 B
    A 4, 0.6980467077240748e+0, 0.0                  , 0.3595445704531601e-3 B
    A 4, 0.7048241721250522e+0, 0.0                  , 0.3600943557111074e-3 B
    A 5, 0.5591105222058232e-1, 0.0                  , 0.1456447096742039e-3 B
    A 5, 0.1407384078513916e+0, 0.0                  , 0.2252370188283782e-3 B
    A 5, 0.2364035438976309e+0, 0.0                  , 0.2766135443474897e-3 B
    A 5, 0.3360602737818170e+0, 0.0                  , 0.3110729491500851e-3 B
    A 5, 0.4356292630054665e+0, 0.0                  , 0.3342506712303391e-3 B
    A 5, 0.5321569415256174e+0, 0.0                  , 0.3491981834026860e-3 B
    A 5, 0.6232956305040554e+0, 0.0                  , 0.3576003604348932e-3 B
    A 6, 0.9469870086838469e-1, 0.2778748387309470e-1, 0.1921921305788564e-3 B
    A 6, 0.1353170300568141e+0, 0.6076569878628364e-1, 0.2301458216495632e-3 B
    A 6, 0.1771679481726077e+0, 0.9703072762711040e-1, 0.2604248549522893e-3 B
    A 6, 0.2197066664231751e+0, 0.1354112458524762e+0, 0.2845275425870697e-3 B
    A 6, 0.2624783557374927e+0, 0.1750996479744100e+0, 0.3036870897974840e-3 B
    A 6, 0.3050969521214442e+0, 0.2154896907449802e+0, 0.3188414832298066e-3 B
    A 6, 0.3472252637196021e+0, 0.2560954625740152e+0, 0.3307046414722089e-3 B
    A 6, 0.3885610219026360e+0, 0.2965070050624096e+0, 0.3398330969031360e-3 B
    A 6, 0.4288273776062765e+0, 0.3363641488734497e+0, 0.3466757899705373e-3 B
    A 6, 0.4677662471302948e+0, 0.3753400029836788e+0, 0.3516095923230054e-3 B
    A 6, 0.5051333589553359e+0, 0.4131297522144286e+0, 0.3549645184048486e-3 B
    A 6, 0.5406942145810492e+0, 0.4494423776081795e+0, 0.3570415969441392e-3 B
    A 6, 0.5742204122576457e+0, 0.4839938958841502e+0, 0.3581251798496118e-3 B
    A 6, 0.1865407027225188e+0, 0.3259144851070796e-1, 0.2543491329913348e-3 B
    A 6, 0.2321186453689432e+0, 0.6835679505297343e-1, 0.2786711051330776e-3 B
    A 6, 0.2773159142523882e+0, 0.1062284864451989e+0, 0.2985552361083679e-3 B
    A 6, 0.3219200192237254e+0, 0.1454404409323047e+0, 0.3145867929154039e-3 B
    A 6, 0.3657032593944029e+0, 0.1854018282582510e+0, 0.3273290662067609e-3 B
    A 6, 0.4084376778363622e+0, 0.2256297412014750e+0, 0.3372705511943501e-3 B
    A 6, 0.4499004945751427e+0, 0.2657104425000896e+0, 0.3448274437851510e-3 B
    A 6, 0.4898758141326335e+0, 0.3052755487631557e+0, 0.3503592783048583e-3 B
    A 6, 0.5281547442266309e+0, 0.3439863920645423e+0, 0.3541854792663162e-3 B
    A 6, 0.5645346989813992e+0, 0.3815229456121914e+0, 0.3565995517909428e-3 B
    A 6, 0.5988181252159848e+0, 0.4175752420966734e+0, 0.3578802078302898e-3 B
    A 6, 0.2850425424471603e+0, 0.3562149509862536e-1, 0.2958644592860982e-3 B
    A 6, 0.3324619433027876e+0, 0.7330318886871096e-1, 0.3119548129116835e-3 B
    A 6, 0.3785848333076282e+0, 0.1123226296008472e+0, 0.3250745225005984e-3 B
    A 6, 0.4232891028562115e+0, 0.1521084193337708e+0, 0.3355153415935208e-3 B
    A 6, 0.4664287050829722e+0, 0.1921844459223610e+0, 0.3435847568549328e-3 B
    A 6, 0.5078458493735726e+0, 0.2321360989678303e+0, 0.3495786831622488e-3 B
    A 6, 0.5473779816204180e+0, 0.2715886486360520e+0, 0.3537767805534621e-3 B
    A 6, 0.5848617133811376e+0, 0.3101924707571355e+0, 0.3564459815421428e-3 B
    A 6, 0.6201348281584888e+0, 0.3476121052890973e+0, 0.3578464061225468e-3 B
    A 6, 0.3852191185387871e+0, 0.3763224880035108e-1, 0.3239748762836212e-3 B
    A 6, 0.4325025061073423e+0, 0.7659581935637135e-1, 0.3345491784174287e-3 B
    A 6, 0.4778486229734490e+0, 0.1163381306083900e+0, 0.3429126177301782e-3 B
    A 6, 0.5211663693009000e+0, 0.1563890598752899e+0, 0.3492420343097421e-3 B
    A 6, 0.5623469504853703e+0, 0.1963320810149200e+0, 0.3537399050235257e-3 B
    A 6, 0.6012718188659246e+0, 0.2357847407258738e+0, 0.3566209152659172e-3 B
    A 6, 0.6378179206390117e+0, 0.2743846121244060e+0, 0.3581084321919782e-3 B
    A 6, 0.4836936460214534e+0, 0.3895902610739024e-1, 0.3426522117591512e-3 B
    A 6, 0.5293792562683797e+0, 0.7871246819312640e-1, 0.3491848770121379e-3 B
    A 6, 0.5726281253100033e+0, 0.1187963808202981e+0, 0.3539318235231476e-3 B
    A 6, 0.6133658776169068e+0, 0.1587914708061787e+0, 0.3570231438458694e-3 B
    A 6, 0.6515085491865307e+0, 0.1983058575227646e+0, 0.3586207335051714e-3 B
    A 6, 0.5778692716064976e+0, 0.3977209689791542e-1, 0.3541196205164025e-3 B
    A 6, 0.6207904288086192e+0, 0.7990157592981152e-1, 0.3574296911573953e-3 B
    A 6, 0.6608688171046802e+0, 0.1199671308754309e+0, 0.3591993279818963e-3 B
    A 6, 0.6656263089489130e+0, 0.4015955957805969e-1, 0.3595855034661997e-3 B
    break;
    case 3470:
    A 1, 0.0                  , 0.0                  , 0.2040382730826330e-4 B
    A 3, 0.0                  , 0.0                  , 0.3178149703889544e-3 B
    A 4, 0.1721420832906233e-1, 0.0                  , 0.8288115128076110e-4 B
    A 4, 0.4408875374981770e-1, 0.0                  , 0.1360883192522954e-3 B
    A 4, 0.7594680813878681e-1, 0.0                  , 0.1766854454542662e-3 B
    A 4, 0.1108335359204799e+0, 0.0                  , 0.2083153161230153e-3 B
    A 4, 0.1476517054388567e+0, 0.0                  , 0.2333279544657158e-3 B
    A 4, 0.1856731870860615e+0, 0.0                  , 0.2532809539930247e-3 B
    A 4, 0.2243634099428821e+0, 0.0                  , 0.2692472184211158e-3 B
    A 4, 0.2633006881662727e+0, 0.0                  , 0.2819949946811885e-3 B
    A 4, 0.3021340904916283e+0, 0.0                  , 0.2920953593973030e-3 B
    A 4, 0.3405594048030089e+0, 0.0                  , 0.2999889782948352e-3 B
    A 4, 0.3783044434007372e+0, 0.0                  , 0.3060292120496902e-3 B
    A 4, 0.4151194767407910e+0, 0.0                  , 0.3105109167522192e-3 B
    A 4, 0.4507705766443257e+0, 0.0                  , 0.3136902387550312e-3 B
    A 4, 0.4850346056573187e+0, 0.0                  , 0.3157984652454632e-3 B
    A 4, 0.5176950817792470e+0, 0.0                  , 0.3170516518425422e-3 B
    A 4, 0.5485384240820989e+0, 0.0                  , 0.3176568425633755e-3 B
    A 4, 0.6039117238943308e+0, 0.0                  , 0.3177198411207062e-3 B
    A 4, 0.6279956655573113e+0, 0.0                  , 0.3175519492394733e-3 B
    A 4, 0.6493636169568952e+0, 0.0                  , 0.3174654952634756e-3 B
    A 4, 0.6677644117704504e+0, 0.0                  , 0.3175676415467654e-3 B
    A 4, 0.6829368572115624e+0, 0.0                  , 0.3178923417835410e-3 B
    A 4, 0.6946195818184121e+0, 0.0                  , 0.3183788287531909e-3 B
    A 4, 0.7025711542057026e+0, 0.0                  , 0.3188755151918807e-3 B
    A 4, 0.7066004767140119e+0, 0.0                  , 0.3191916889313849e-3 B
    A 5, 0.5132537689946062e-1, 0.0                  , 0.1231779611744508e-3 B
    A 5, 0.1297994661331225e+0, 0.0                  , 0.1924661373839880e-3 B
    A 5, 0.2188852049401307e+0, 0.0                  , 0.2380881867403424e-3 B
    A 5, 0.3123174824903457e+0, 0.0                  , 0.2693100663037885e-3 B
    A 5, 0.4064037620738195e+0, 0.0                  , 0.2908673382834366e-3 B
    A 5, 0.4984958396944782e+0, 0.0                  , 0.3053914619381535e-3 B
    A 5, 0.5864975046021365e+0, 0.0                  , 0.3143916684147777e-3 B
    A 5, 0.6686711634580175e+0, 0.0                  , 0.3187042244055363e-3 B
    A 6, 0.8715738780835950e-1, 0.2557175233367578e-1, 0.1635219535869790e-3 B
    A 6, 0.1248383123134007e+0, 0.5604823383376681e-1, 0.1968109917696070e-3 B
    A 6, 0.1638062693383378e+0, 0.8968568601900765e-1, 0.2236754342249974e-3 B
    A 6, 0.2035586203373176e+0, 0.1254086651976279e+0, 0.2453186687017181e-3 B
    A 6, 0.2436798975293774e+0, 0.1624780150162012e+0, 0.2627551791580541e-3 B
    A 6, 0.2838207507773806e+0, 0.2003422342683208e+0, 0.2767654860152220e-3 B
    A 6, 0.3236787502217692e+0, 0.2385628026255263e+0, 0.2879467027765895e-3 B
    A 6, 0.3629849554840691e+0, 0.2767731148783578e+0, 0.2967639918918702e-3 B
    A 6, 0.4014948081992087e+0, 0.3146542308245309e+0, 0.3035900684660351e-3 B
    A 6, 0.4389818379260225e+0, 0.3519196415895088e+0, 0.3087338237298308e-3 B
    A 6, 0.4752331143674377e+0, 0.3883050984023654e+0, 0.3124608838860167e-3 B
    A 6, 0.5100457318374018e+0, 0.4235613423908649e+0, 0.3150084294226743e-3 B
    A 6, 0.5432238388954868e+0, 0.4574484717196220e+0, 0.3165958398598402e-3 B
    A 6, 0.5745758685072442e+0, 0.4897311639255524e+0, 0.3174320440957372e-3 B
    A 6, 0.1723981437592809e+0, 0.3010630597881105e-1, 0.2182188909812599e-3 B
    A 6, 0.2149553257844597e+0, 0.6326031554204694e-1, 0.2399727933921445e-3 B
    A 6, 0.2573256081247422e+0, 0.9848566980258631e-1, 0.2579796133514652e-3 B
    A 6, 0.2993163751238106e+0, 0.1350835952384266e+0, 0.2727114052623535e-3 B
    A 6, 0.3407238005148000e+0, 0.1725184055442181e+0, 0.2846327656281355e-3 B
    A 6, 0.3813454978483264e+0, 0.2103559279730725e+0, 0.2941491102051334e-3 B
    A 6, 0.4209848104423343e+0, 0.2482278774554860e+0, 0.3016049492136107e-3 B
    A 6, 0.4594519699996300e+0, 0.2858099509982883e+0, 0.3072949726175648e-3 B
    A 6, 0.4965640166185930e+0, 0.3228075659915428e+0, 0.3114768142886460e-3 B
    A 6, 0.5321441655571562e+0, 0.3589459907204151e+0, 0.3143823673666223e-3 B
    A 6, 0.5660208438582166e+0, 0.3939630088864310e+0, 0.3162269764661535e-3 B
    A 6, 0.5980264315964364e+0, 0.4276029922949089e+0, 0.3172164663759821e-3 B
    A 6, 0.2644215852350733e+0, 0.3300939429072552e-1, 0.2554575398967435e-3 B
    A 6, 0.3090113743443063e+0, 0.6803887650078501e-1, 0.2701704069135677e-3 B
    A 6, 0.3525871079197808e+0, 0.1044326136206709e+0, 0.2823693413468940e-3 B
    A 6, 0.3950418005354029e+0, 0.1416751597517679e+0, 0.2922898463214289e-3 B
    A 6, 0.4362475663430163e+0, 0.1793408610504821e+0, 0.3001829062162428e-3 B
    A 6, 0.4760661812145854e+0, 0.2170630750175722e+0, 0.3062890864542953e-3 B
    A 6, 0.5143551042512103e+0, 0.2545145157815807e+0, 0.3108328279264746e-3 B
    A 6, 0.5509709026935597e+0, 0.2913940101706601e+0, 0.3140243146201245e-3 B
    A 6, 0.5857711030329428e+0, 0.3274169910910705e+0, 0.3160638030977130e-3 B
    A 6, 0.6186149917404392e+0, 0.3623081329317265e+0, 0.3171462882206275e-3 B
    A 6, 0.3586894569557064e+0, 0.3497354386450040e-1, 0.2812388416031796e-3 B
    A 6, 0.4035266610019441e+0, 0.7129736739757095e-1, 0.2912137500288045e-3 B
    A 6, 0.4467775312332510e+0, 0.1084758620193165e+0, 0.2993241256502206e-3 B
    A 6, 0.4883638346608543e+0, 0.1460915689241772e+0, 0.3057101738983822e-3 B
    A 6, 0.5281908348434601e+0, 0.1837790832369980e+0, 0.3105319326251432e-3 B
    A 6, 0.5661542687149311e+0, 0.2212075390874021e+0, 0.3139565514428167e-3 B
    A 6, 0.6021450102031452e+0, 0.2580682841160985e+0, 0.3161543006806366e-3 B
    A 6, 0.6360520783610050e+0, 0.2940656362094121e+0, 0.3172985960613294e-3 B
    A 6, 0.4521611065087196e+0, 0.3631055365867002e-1, 0.2989400336901431e-3 B
    A 6, 0.4959365651560963e+0, 0.7348318468484350e-1, 0.3054555883947677e-3 B
    A 6, 0.5376815804038283e+0, 0.1111087643812648e+0, 0.3104764960807702e-3 B
    A 6, 0.5773314480243768e+0, 0.1488226085145408e+0, 0.3141015825977616e-3 B
    A 6, 0.6148113245575056e+0, 0.1862892274135151e+0, 0.3164520621159896e-3 B
    A 6, 0.6500407462842380e+0, 0.2231909701714456e+0, 0.3176652305912204e-3 B
    A 6, 0.5425151448707213e+0, 0.3718201306118944e-1, 0.3105097161023939e-3 B
    A 6, 0.5841860556907931e+0, 0.7483616335067346e-1, 0.3143014117890550e-3 B
    A 6, 0.6234632186851500e+0, 0.1125990834266120e+0, 0.3168172866287200e-3 B
    A 6, 0.6602934551848843e+0, 0.1501303813157619e+0, 0.3181401865570968e-3 B
    A 6, 0.6278573968375105e+0, 0.3767559930245720e-1, 0.3170663659156037e-3 B
    A 6, 0.6665611711264577e+0, 0.7548443301360158e-1, 0.3185447944625510e-3 B
    break;
    case 3890:
    A 1, 0.0                  , 0.0                  , 0.1807395252196920e-4 B
    A 2, 0.0                  , 0.0                  , 0.2848008782238827e-3 B
    A 3, 0.0                  , 0.0                  , 0.2836065837530581e-3 B
    A 4, 0.1587876419858352e-1, 0.0                  , 0.7013149266673816e-4 B
    A 4, 0.4069193593751206e-1, 0.0                  , 0.1162798021956766e-3 B
    A 4, 0.7025888115257997e-1, 0.0                  , 0.1518728583972105e-3 B
    A 4, 0.1027495450028704e+0, 0.0                  , 0.1798796108216934e-3 B
    A 4, 0.1371457730893426e+0, 0.0                  , 0.2022593385972785e-3 B
    A 4, 0.1727758532671953e+0, 0.0                  , 0.2203093105575464e-3 B
    A 4, 0.2091492038929037e+0, 0.0                  , 0.2349294234299855e-3 B
    A 4, 0.2458813281751915e+0, 0.0                  , 0.2467682058747003e-3 B
    A 4, 0.2826545859450066e+0, 0.0                  , 0.2563092683572224e-3 B
    A 4, 0.3191957291799622e+0, 0.0                  , 0.2639253896763318e-3 B
    A 4, 0.3552621469299578e+0, 0.0                  , 0.2699137479265108e-3 B
    A 4, 0.3906329503406230e+0, 0.0                  , 0.2745196420166739e-3 B
    A 4, 0.4251028614093031e+0, 0.0                  , 0.2779529197397593e-3 B
    A 4, 0.4584777520111870e+0, 0.0                  , 0.2803996086684265e-3 B
    A 4, 0.4905711358710193e+0, 0.0                  , 0.2820302356715842e-3 B
    A 4, 0.5212011669847385e+0, 0.0                  , 0.2830056747491068e-3 B
    A 4, 0.5501878488737995e+0, 0.0                  , 0.2834808950776839e-3 B
    A 4, 0.6025037877479342e+0, 0.0                  , 0.2835282339078929e-3 B
    A 4, 0.6254572689549016e+0, 0.0                  , 0.2833819267065800e-3 B
    A 4, 0.6460107179528248e+0, 0.0                  , 0.2832858336906784e-3 B
    A 4, 0.6639541138154251e+0, 0.0                  , 0.2833268235451244e-3 B
    A 4, 0.6790688515667495e+0, 0.0                  , 0.2835432677029253e-3 B
    A 4, 0.6911338580371512e+0, 0.0                  , 0.2839091722743049e-3 B
    A 4, 0.6999385956126490e+0, 0.0                  , 0.2843308178875841e-3 B
    A 4, 0.7053037748656896e+0, 0.0                  , 0.2846703550533846e-3 B
    A 5, 0.4732224387180115e-1, 0.0                  , 0.1051193406971900e-3 B
    A 5, 0.1202100529326803e+0, 0.0                  , 0.1657871838796974e-3 B
    A 5, 0.2034304820664855e+0, 0.0                  , 0.2064648113714232e-3 B
    A 5, 0.2912285643573002e+0, 0.0                  , 0.2347942745819741e-3 B
    A 5, 0.3802361792726768e+0, 0.0                  , 0.2547775326597726e-3 B
    A 5, 0.4680598511056146e+0, 0.0                  , 0.2686876684847025e-3 B
    A 5, 0.5528151052155599e+0, 0.0                  , 0.2778665755515867e-3 B
    A 5, 0.6329386307803041e+0, 0.0                  , 0.2830996616782929e-3 B
    A 6, 0.8056516651369069e-1, 0.2363454684003124e-1, 0.1403063340168372e-3 B
    A 6, 0.1156476077139389e+0, 0.5191291632545936e-1, 0.1696504125939477e-3 B
    A 6, 0.1520473382760421e+0, 0.8322715736994519e-1, 0.1935787242745390e-3 B
    A 6, 0.1892986699745931e+0, 0.1165855667993712e+0, 0.2130614510521968e-3 B
    A 6, 0.2270194446777792e+0, 0.1513077167409504e+0, 0.2289381265931048e-3 B
    A 6, 0.2648908185093273e+0, 0.1868882025807859e+0, 0.2418630292816186e-3 B
    A 6, 0.3026389259574136e+0, 0.2229277629776224e+0, 0.2523400495631193e-3 B
    A 6, 0.3400220296151384e+0, 0.2590951840746235e+0, 0.2607623973449605e-3 B
    A 6, 0.3768217953335510e+0, 0.2951047291750847e+0, 0.2674441032689209e-3 B
    A 6, 0.4128372900921884e+0, 0.3307019714169930e+0, 0.2726432360343356e-3 B
    A 6, 0.4478807131815630e+0, 0.3656544101087634e+0, 0.2765787685924545e-3 B
    A 6, 0.4817742034089257e+0, 0.3997448951939695e+0, 0.2794428690642224e-3 B
    A 6, 0.5143472814653344e+0, 0.4327667110812024e+0, 0.2814099002062895e-3 B
    A 6, 0.5454346213905650e+0, 0.4645196123532293e+0, 0.2826429531578994e-3 B
    A 6, 0.5748739313170252e+0, 0.4948063555703345e+0, 0.2832983542550884e-3 B
    A 6, 0.1599598738286342e+0, 0.2792357590048985e-1, 0.1886695565284976e-3 B
    A 6, 0.1998097412500951e+0, 0.5877141038139065e-1, 0.2081867882748234e-3 B
    A 6, 0.2396228952566202e+0, 0.9164573914691377e-1, 0.2245148680600796e-3 B
    A 6, 0.2792228341097746e+0, 0.1259049641962687e+0, 0.2380370491511872e-3 B
    A 6, 0.3184251107546741e+0, 0.1610594823400863e+0, 0.2491398041852455e-3 B
    A 6, 0.3570481164426244e+0, 0.1967151653460898e+0, 0.2581632405881230e-3 B
    A 6, 0.3949164710492144e+0, 0.2325404606175168e+0, 0.2653965506227417e-3 B
    A 6, 0.4318617293970503e+0, 0.2682461141151439e+0, 0.2710857216747087e-3 B
    A 6, 0.4677221009931678e+0, 0.3035720116011973e+0, 0.2754434093903659e-3 B
    A 6, 0.5023417939270955e+0, 0.3382781859197439e+0, 0.2786579932519380e-3 B
    A 6, 0.5355701836636128e+0, 0.3721383065625942e+0, 0.2809011080679474e-3 B
    A 6, 0.5672608451328771e+0, 0.4049346360466055e+0, 0.2823336184560987e-3 B
    A 6, 0.5972704202540162e+0, 0.4364538098633802e+0, 0.2831101175806309e-3 B
    A 6, 0.2461687022333596e+0, 0.3070423166833368e-1, 0.2221679970354546e-3 B
    A 6, 0.2881774566286831e+0, 0.6338034669281885e-1, 0.2356185734270703e-3 B
    A 6, 0.3293963604116978e+0, 0.9742862487067941e-1, 0.2469228344805590e-3 B
    A 6, 0.3697303822241377e+0, 0.1323799532282290e+0, 0.2562726348642046e-3 B
    A 6, 0.4090663023135127e+0, 0.1678497018129336e+0, 0.2638756726753028e-3 B
    A 6, 0.4472819355411712e+0, 0.2035095105326114e+0, 0.2699311157390862e-3 B
    A 6, 0.4842513377231437e+0, 0.2390692566672091e+0, 0.2746233268403837e-3 B
    A 6, 0.5198477629962928e+0, 0.2742649818076149e+0, 0.2781225674454771e-3 B
    A 6, 0.5539453011883145e+0, 0.3088503806580094e+0, 0.2805881254045684e-3 B
    A 6, 0.5864196762401251e+0, 0.3425904245906614e+0, 0.2821719877004913e-3 B
    A 6, 0.6171484466668390e+0, 0.3752562294789468e+0, 0.2830222502333124e-3 B
    A 6, 0.3350337830565727e+0, 0.3261589934634747e-1, 0.2457995956744870e-3 B
    A 6, 0.3775773224758284e+0, 0.6658438928081572e-1, 0.2551474407503706e-3 B
    A 6, 0.4188155229848973e+0, 0.1014565797157954e+0, 0.2629065335195311e-3 B
    A 6, 0.4586805892009344e+0, 0.1368573320843822e+0, 0.2691900449925075e-3 B
    A 6, 0.4970895714224235e+0, 0.1724614851951608e+0, 0.2741275485754276e-3 B
    A 6, 0.5339505133960747e+0, 0.2079779381416412e+0, 0.2778530970122595e-3 B
    A 6, 0.5691665792531440e+0, 0.2431385788322288e+0, 0.2805010567646741e-3 B
    A 6, 0.6026387682680377e+0, 0.2776901883049853e+0, 0.2822055834031040e-3 B
    A 6, 0.6342676150163307e+0, 0.3113881356386632e+0, 0.2831016901243473e-3 B
    A 6, 0.4237951119537067e+0, 0.3394877848664351e-1, 0.2624474901131803e-3 B
    A 6, 0.4656918683234929e+0, 0.6880219556291447e-1, 0.2688034163039377e-3 B
    A 6, 0.5058857069185980e+0, 0.1041946859721635e+0, 0.2738932751287636e-3 B
    A 6, 0.5443204666713996e+0, 0.1398039738736393e+0, 0.2777944791242523e-3 B
    A 6, 0.5809298813759742e+0, 0.1753373381196155e+0, 0.2806011661660987e-3 B
    A 6, 0.6156416039447128e+0, 0.2105215793514010e+0, 0.2824181456597460e-3 B
    A 6, 0.6483801351066604e+0, 0.2450953312157051e+0, 0.2833585216577828e-3 B
    A 6, 0.5103616577251688e+0, 0.3485560643800719e-1, 0.2738165236962878e-3 B
    A 6, 0.5506738792580681e+0, 0.7026308631512033e-1, 0.2778365208203180e-3 B
    A 6, 0.5889573040995292e+0, 0.1059035061296403e+0, 0.2807852940418966e-3 B
    A 6, 0.6251641589516930e+0, 0.1414823925236026e+0, 0.2827245949674705e-3 B
    A 6, 0.6592414921570178e+0, 0.1767207908214530e+0, 0.2837342344829828e-3 B
    A 6, 0.5930314017533384e+0, 0.3542189339561672e-1, 0.2809233907610981e-3 B
    A 6, 0.6309812253390175e+0, 0.7109574040369549e-1, 0.2829930809742694e-3 B
    A 6, 0.6666296011353230e+0, 0.1067259792282730e+0, 0.2841097874111479e-3 B
    A 6, 0.6703715271049922e+0, 0.3569455268820809e-1, 0.2843455206008783e-3 B
    break;
    case 4334:
    A 1, 0.0                  , 0.0                  , 0.1449063022537883e-4 B
    A 3, 0.0                  , 0.0                  , 0.2546377329828424e-3 B
    A 4, 0.1462896151831013e-1, 0.0                  , 0.6018432961087496e-4 B
    A 4, 0.3769840812493139e-1, 0.0                  , 0.1002286583263673e-3 B
    A 4, 0.6524701904096891e-1, 0.0                  , 0.1315222931028093e-3 B
    A 4, 0.9560543416134648e-1, 0.0                  , 0.1564213746876724e-3 B
    A 4, 0.1278335898929198e+0, 0.0                  , 0.1765118841507736e-3 B
    A 4, 0.1613096104466031e+0, 0.0                  , 0.1928737099311080e-3 B
    A 4, 0.1955806225745371e+0, 0.0                  , 0.2062658534263270e-3 B
    A 4, 0.2302935218498028e+0, 0.0                  , 0.2172395445953787e-3 B
    A 4, 0.2651584344113027e+0, 0.0                  , 0.2262076188876047e-3 B
    A 4, 0.2999276825183209e+0, 0.0                  , 0.2334885699462397e-3 B
    A 4, 0.3343828669718798e+0, 0.0                  , 0.2393355273179203e-3 B
    A 4, 0.3683265013750518e+0, 0.0                  , 0.2439559200468863e-3 B
    A 4, 0.4015763206518108e+0, 0.0                  , 0.2475251866060002e-3 B
    A 4, 0.4339612026399770e+0, 0.0                  , 0.2501965558158773e-3 B
    A 4, 0.4653180651114582e+0, 0.0                  , 0.2521081407925925e-3 B
    A 4, 0.4954893331080803e+0, 0.0                  , 0.2533881002388081e-3 B
    A 4, 0.5243207068924930e+0, 0.0                  , 0.2541582900848261e-3 B
    A 4, 0.5516590479041704e+0, 0.0                  , 0.2545365737525860e-3 B
    A 4, 0.6012371927804176e+0, 0.0                  , 0.2545726993066799e-3 B
    A 4, 0.6231574466449819e+0, 0.0                  , 0.2544456197465555e-3 B
    A 4, 0.6429416514181271e+0, 0.0                  , 0.2543481596881064e-3 B
    A 4, 0.6604124272943595e+0, 0.0                  , 0.2543506451429194e-3 B
    A 4, 0.6753851470408250e+0, 0.0                  , 0.2544905675493763e-3 B
    A 4, 0.6876717970626160e+0, 0.0                  , 0.2547611407344429e-3 B
    A 4, 0.6970895061319234e+0, 0.0                  , 0.2551060375448869e-3 B
    A 4, 0.7034746912553310e+0, 0.0                  , 0.2554291933816039e-3 B
    A 4, 0.7067017217542295e+0, 0.0                  , 0.2556255710686343e-3 B
    A 5, 0.4382223501131123e-1, 0.0                  , 0.9041339695118195e-4 B
    A 5, 0.1117474077400006e+0, 0.0                  , 0.1438426330079022e-3 B
    A 5, 0.1897153252911440e+0, 0.0                  , 0.1802523089820518e-3 B
    A 5, 0.2724023009910331e+0, 0.0                  , 0.2060052290565496e-3 B
    A 5, 0.3567163308709902e+0, 0.0                  , 0.2245002248967466e-3 B
    A 5, 0.4404784483028087e+0, 0.0                  , 0.2377059847731150e-3 B
    A 5, 0.5219833154161411e+0, 0.0                  , 0.2468118955882525e-3 B
    A 5, 0.5998179868977553e+0, 0.0                  , 0.2525410872966528e-3 B
    A 5, 0.6727803154548222e+0, 0.0                  , 0.2553101409933397e-3 B
    A 6, 0.7476563943166086e-1, 0.2193168509461185e-1, 0.1212879733668632e-3 B
    A 6, 0.1075341482001416e+0, 0.4826419281533887e-1, 0.1472872881270931e-3 B
    A 6, 0.1416344885203259e+0, 0.7751191883575742e-1, 0.1686846601010828e-3 B
    A 6, 0.1766325315388586e+0, 0.1087558139247680e+0, 0.1862698414660208e-3 B
    A 6, 0.2121744174481514e+0, 0.1413661374253096e+0, 0.2007430956991861e-3 B
    A 6, 0.2479669443408145e+0, 0.1748768214258880e+0, 0.2126568125394796e-3 B
    A 6, 0.2837600452294113e+0, 0.2089216406612073e+0, 0.2224394603372113e-3 B
    A 6, 0.3193344933193984e+0, 0.2431987685545972e+0, 0.2304264522673135e-3 B
    A 6, 0.3544935442438745e+0, 0.2774497054377770e+0, 0.2368854288424087e-3 B
    A 6, 0.3890571932288154e+0, 0.3114460356156915e+0, 0.2420352089461772e-3 B
    A 6, 0.4228581214259090e+0, 0.3449806851913012e+0, 0.2460597113081295e-3 B
    A 6, 0.4557387211304052e+0, 0.3778618641248256e+0, 0.2491181912257687e-3 B
    A 6, 0.4875487950541643e+0, 0.4099086391698978e+0, 0.2513528194205857e-3 B
    A 6, 0.5181436529962997e+0, 0.4409474925853973e+0, 0.2528943096693220e-3 B
    A 6, 0.5473824095600661e+0, 0.4708094517711291e+0, 0.2538660368488136e-3 B
    A 6, 0.5751263398976174e+0, 0.4993275140354637e+0, 0.2543868648299022e-3 B
    A 6, 0.1489515746840028e+0, 0.2599381993267017e-1, 0.1642595537825183e-3 B
    A 6, 0.1863656444351767e+0, 0.5479286532462190e-1, 0.1818246659849308e-3 B
    A 6, 0.2238602880356348e+0, 0.8556763251425254e-1, 0.1966565649492420e-3 B
    A 6, 0.2612723375728160e+0, 0.1177257802267011e+0, 0.2090677905657991e-3 B
    A 6, 0.2984332990206190e+0, 0.1508168456192700e+0, 0.2193820409510504e-3 B
    A 6, 0.3351786584663333e+0, 0.1844801892177727e+0, 0.2278870827661928e-3 B
    A 6, 0.3713505522209120e+0, 0.2184145236087598e+0, 0.2348283192282090e-3 B
    A 6, 0.4067981098954663e+0, 0.2523590641486229e+0, 0.2404139755581477e-3 B
    A 6, 0.4413769993687534e+0, 0.2860812976901373e+0, 0.2448227407760734e-3 B
    A 6, 0.4749487182516394e+0, 0.3193686757808996e+0, 0.2482110455592573e-3 B
    A 6, 0.5073798105075426e+0, 0.3520226949547602e+0, 0.2507192397774103e-3 B
    A 6, 0.5385410448878654e+0, 0.3838544395667890e+0, 0.2524765968534880e-3 B
    A 6, 0.5683065353670530e+0, 0.4146810037640963e+0, 0.2536052388539425e-3 B
    A 6, 0.5965527620663510e+0, 0.4443224094681121e+0, 0.2542230588033068e-3 B
    A 6, 0.2299227700856157e+0, 0.2865757664057584e-1, 0.1944817013047896e-3 B
    A 6, 0.2695752998553267e+0, 0.5923421684485993e-1, 0.2067862362746635e-3 B
    A 6, 0.3086178716611389e+0, 0.9117817776057715e-1, 0.2172440734649114e-3 B
    A 6, 0.3469649871659077e+0, 0.1240593814082605e+0, 0.2260125991723423e-3 B
    A 6, 0.3845153566319655e+0, 0.1575272058259175e+0, 0.2332655008689523e-3 B
    A 6, 0.4211600033403215e+0, 0.1912845163525413e+0, 0.2391699681532458e-3 B
    A 6, 0.4567867834329882e+0, 0.2250710177858171e+0, 0.2438801528273928e-3 B
    A 6, 0.4912829319232061e+0, 0.2586521303440910e+0, 0.2475370504260665e-3 B
    A 6, 0.5245364793303812e+0, 0.2918112242865407e+0, 0.2502707235640574e-3 B
    A 6, 0.5564369788915756e+0, 0.3243439239067890e+0, 0.2522031701054241e-3 B
    A 6, 0.5868757697775287e+0, 0.3560536787835351e+0, 0.2534511269978784e-3 B
    A 6, 0.6157458853519617e+0, 0.3867480821242581e+0, 0.2541284914955151e-3 B
    A 6, 0.3138461110672113e+0, 0.3051374637507278e-1, 0.2161509250688394e-3 B
    A 6, 0.3542495872050569e+0, 0.6237111233730755e-1, 0.2248778513437852e-3 B
    A 6, 0.3935751553120181e+0, 0.9516223952401907e-1, 0.2322388803404617e-3 B
    A 6, 0.4317634668111147e+0, 0.1285467341508517e+0, 0.2383265471001355e-3 B
    A 6, 0.4687413842250821e+0, 0.1622318931656033e+0, 0.2432476675019525e-3 B
    A 6, 0.5044274237060283e+0, 0.1959581153836453e+0, 0.2471122223750674e-3 B
    A 6, 0.5387354077925727e+0, 0.2294888081183837e+0, 0.2500291752486870e-3 B
    A 6, 0.5715768898356105e+0, 0.2626031152713945e+0, 0.2521055942764682e-3 B
    A 6, 0.6028627200136111e+0, 0.2950904075286713e+0, 0.2534472785575503e-3 B
    A 6, 0.6325039812653463e+0, 0.3267458451113286e+0, 0.2541599713080121e-3 B
    A 6, 0.3981986708423407e+0, 0.3183291458749821e-1, 0.2317380975862936e-3 B
    A 6, 0.4382791182133300e+0, 0.6459548193880908e-1, 0.2378550733719775e-3 B
    A 6, 0.4769233057218166e+0, 0.9795757037087952e-1, 0.2428884456739118e-3 B
    A 6, 0.5140823911194238e+0, 0.1316307235126655e+0, 0.2469002655757292e-3 B
    A 6, 0.5496977833862983e+0, 0.1653556486358704e+0, 0.2499657574265851e-3 B
    A 6, 0.5837047306512727e+0, 0.1988931724126510e+0, 0.2521676168486082e-3 B
    A 6, 0.6160349566926879e+0, 0.2320174581438950e+0, 0.2535935662645334e-3 B
    A 6, 0.6466185353209440e+0, 0.2645106562168662e+0, 0.2543356743363214e-3 B
    A 6, 0.4810835158795404e+0, 0.3275917807743992e-1, 0.2427353285201535e-3 B
    A 6, 0.5199925041324341e+0, 0.6612546183967181e-1, 0.2468258039744386e-3 B
    A 6, 0.5571717692207494e+0, 0.9981498331474143e-1, 0.2500060956440310e-3 B
    A 6, 0.5925789250836378e+0, 0.1335687001410374e+0, 0.2523238365420979e-3 B
    A 6, 0.6261658523859670e+0, 0.1671444402896463e+0, 0.2538399260252846e-3 B
    A 6, 0.6578811126669331e+0, 0.2003106382156076e+0, 0.2546255927268069e-3 B
    A 6, 0.5609624612998100e+0, 0.3337500940231335e-1, 0.2500583360048449e-3 B
    A 6, 0.5979959659984670e+0, 0.6708750335901803e-1, 0.2524777638260203e-3 B
    A 6, 0.6330523711054002e+0, 0.1008792126424850e+0, 0.2540951193860656e-3 B
    A 6, 0.6660960998103972e+0, 0.1345050343171794e+0, 0.2549524085027472e-3 B
    A 6, 0.6365384364585819e+0, 0.3372799460737052e-1, 0.2542569507009158e-3 B
    A 6, 0.6710994302899275e+0, 0.6755249309678028e-1, 0.2552114127580376e-3 B
    break;
    case 4802:
    A 1, 0.0                  , 0.0                  , 0.9687521879420705e-4 B
    A 2, 0.0                  , 0.0                  , 0.2307897895367918e-3 B
    A 3, 0.0                  , 0.0                  , 0.2297310852498558e-3 B
    A 4, 0.2335728608887064e-1, 0.0                  , 0.7386265944001919e-4 B
    A 4, 0.4352987836550653e-1, 0.0                  , 0.8257977698542210e-4 B
    A 4, 0.6439200521088801e-1, 0.0                  , 0.9706044762057630e-4 B
    A 4, 0.9003943631993181e-1, 0.0                  , 0.1302393847117003e-3 B
    A 4, 0.1196706615548473e+0, 0.0                  , 0.1541957004600968e-3 B
    A 4, 0.1511715412838134e+0, 0.0                  , 0.1704459770092199e-3 B
    A 4, 0.1835982828503801e+0, 0.0                  , 0.1827374890942906e-3 B
    A 4, 0.2165081259155405e+0, 0.0                  , 0.1926360817436107e-3 B
    A 4, 0.2496208720417563e+0, 0.0                  , 0.2008010239494833e-3 B
    A 4, 0.2827200673567900e+0, 0.0                  , 0.2075635983209175e-3 B
    A 4, 0.3156190823994346e+0, 0.0                  , 0.2131306638690909e-3 B
    A 4, 0.3481476793749115e+0, 0.0                  , 0.2176562329937335e-3 B
    A 4, 0.3801466086947226e+0, 0.0                  , 0.2212682262991018e-3 B
    A 4, 0.4114652119634011e+0, 0.0                  , 0.2240799515668565e-3 B
    A 4, 0.4419598786519751e+0, 0.0                  , 0.2261959816187525e-3 B
    A 4, 0.4714925949329543e+0, 0.0                  , 0.2277156368808855e-3 B
    A 4, 0.4999293972879466e+0, 0.0                  , 0.2287351772128336e-3 B
    A 4, 0.5271387221431248e+0, 0.0                  , 0.2293490814084085e-3 B
    A 4, 0.5529896780837761e+0, 0.0                  , 0.2296505312376273e-3 B
    A 4, 0.6000856099481712e+0, 0.0                  , 0.2296793832318756e-3 B
    A 4, 0.6210562192785175e+0, 0.0                  , 0.2295785443842974e-3 B
    A 4, 0.6401165879934240e+0, 0.0                  , 0.2295017931529102e-3 B
    A 4, 0.6571144029244334e+0, 0.0                  , 0.2295059638184868e-3 B
    A 4, 0.6718910821718863e+0, 0.0                  , 0.2296232343237362e-3 B
    A 4, 0.6842845591099010e+0, 0.0                  , 0.2298530178740771e-3 B
    A 4, 0.6941353476269816e+0, 0.0                  , 0.2301579790280501e-3 B
    A 4, 0.7012965242212991e+0, 0.0                  , 0.2304690404996513e-3 B
    A 4, 0.7056471428242644e+0, 0.0                  , 0.2307027995907102e-3 B
    A 5, 0.4595557643585895e-1, 0.0                  , 0.9312274696671092e-4 B
    A 5, 0.1049316742435023e+0, 0.0                  , 0.1199919385876926e-3 B
    A 5, 0.1773548879549274e+0, 0.0                  , 0.1598039138877690e-3 B
    A 5, 0.2559071411236127e+0, 0.0                  , 0.1822253763574900e-3 B
    A 5, 0.3358156837985898e+0, 0.0                  , 0.1988579593655040e-3 B
    A 5, 0.4155835743763893e+0, 0.0                  , 0.2112620102533307e-3 B
    A 5, 0.4937894296167472e+0, 0.0                  , 0.2201594887699007e-3 B
    A 5, 0.5691569694793316e+0, 0.0                  , 0.2261622590895036e-3 B
    A 5, 0.6405840854894251e+0, 0.0                  , 0.2296458453435705e-3 B
    A 6, 0.7345133894143348e-1, 0.2177844081486067e-1, 0.1006006990267000e-3 B
    A 6, 0.1009859834044931e+0, 0.4590362185775188e-1, 0.1227676689635876e-3 B
    A 6, 0.1324289619748758e+0, 0.7255063095690877e-1, 0.1467864280270117e-3 B
    A 6, 0.1654272109607127e+0, 0.1017825451960684e+0, 0.1644178912101232e-3 B
    A 6, 0.1990767186776461e+0, 0.1325652320980364e+0, 0.1777664890718961e-3 B
    A 6, 0.2330125945523278e+0, 0.1642765374496765e+0, 0.1884825664516690e-3 B
    A 6, 0.2670080611108287e+0, 0.1965360374337889e+0, 0.1973269246453848e-3 B
    A 6, 0.3008753376294316e+0, 0.2290726770542238e+0, 0.2046767775855328e-3 B
    A 6, 0.3344475596167860e+0, 0.2616645495370823e+0, 0.2107600125918040e-3 B
    A 6, 0.3675709724070786e+0, 0.2941150728843141e+0, 0.2157416362266829e-3 B
    A 6, 0.4001000887587812e+0, 0.3262440400919066e+0, 0.2197557816920721e-3 B
    A 6, 0.4318956350436028e+0, 0.3578835350611916e+0, 0.2229192611835437e-3 B
    A 6, 0.4628239056795531e+0, 0.3888751854043678e+0, 0.2253385110212775e-3 B
    A 6, 0.4927563229773636e+0, 0.4190678003222840e+0, 0.2271137107548774e-3 B
    A 6, 0.5215687136707969e+0, 0.4483151836883852e+0, 0.2283414092917525e-3 B
    A 6, 0.5491402346984905e+0, 0.4764740676087880e+0, 0.2291161673130077e-3 B
    A 6, 0.5753520160126075e+0, 0.5034021310998277e+0, 0.2295313908576598e-3 B
    A 6, 0.1388326356417754e+0, 0.2435436510372806e-1, 0.1438204721359031e-3 B
    A 6, 0.1743686900537244e+0, 0.5118897057342652e-1, 0.1607738025495257e-3 B
    A 6, 0.2099737037950268e+0, 0.8014695048539634e-1, 0.1741483853528379e-3 B
    A 6, 0.2454492590908548e+0, 0.1105117874155699e+0, 0.1851918467519151e-3 B
    A 6, 0.2807219257864278e+0, 0.1417950531570966e+0, 0.1944628638070613e-3 B
    A 6, 0.3156842271975842e+0, 0.1736604945719597e+0, 0.2022495446275152e-3 B
    A 6, 0.3502090945177752e+0, 0.2058466324693981e+0, 0.2087462382438514e-3 B
    A 6, 0.3841684849519686e+0, 0.2381284261195919e+0, 0.2141074754818308e-3 B
    A 6, 0.4174372367906016e+0, 0.2703031270422569e+0, 0.2184640913748162e-3 B
    A 6, 0.4498926465011892e+0, 0.3021845683091309e+0, 0.2219309165220329e-3 B
    A 6, 0.4814146229807701e+0, 0.3335993355165720e+0, 0.2246123118340624e-3 B
    A 6, 0.5118863625734701e+0, 0.3643833735518232e+0, 0.2266062766915125e-3 B
    A 6, 0.5411947455119144e+0, 0.3943789541958179e+0, 0.2280072952230796e-3 B
    A 6, 0.5692301500357246e+0, 0.4234320144403542e+0, 0.2289082025202583e-3 B
    A 6, 0.5958857204139576e+0, 0.4513897947419260e+0, 0.2294012695120025e-3 B
    A 6, 0.2156270284785766e+0, 0.2681225755444491e-1, 0.1722434488736947e-3 B
    A 6, 0.2532385054909710e+0, 0.5557495747805614e-1, 0.1830237421455091e-3 B
    A 6, 0.2902564617771537e+0, 0.8569368062950249e-1, 0.1923855349997633e-3 B
    A 6, 0.3266979823143256e+0, 0.1167367450324135e+0, 0.2004067861936271e-3 B
    A 6, 0.3625039627493614e+0, 0.1483861994003304e+0, 0.2071817297354263e-3 B
    A 6, 0.3975838937548699e+0, 0.1803821503011405e+0, 0.2128250834102103e-3 B
    A 6, 0.4318396099009774e+0, 0.2124962965666424e+0, 0.2174513719440102e-3 B
    A 6, 0.4651706555732742e+0, 0.2445221837805913e+0, 0.2211661839150214e-3 B
    A 6, 0.4974752649620969e+0, 0.2762701224322987e+0, 0.2240665257813102e-3 B
    A 6, 0.5286517579627517e+0, 0.3075627775211328e+0, 0.2262439516632620e-3 B
    A 6, 0.5586001195731895e+0, 0.3382311089826877e+0, 0.2277874557231869e-3 B
    A 6, 0.5872229902021319e+0, 0.3681108834741399e+0, 0.2287854314454994e-3 B
    A 6, 0.6144258616235123e+0, 0.3970397446872839e+0, 0.2293268499615575e-3 B
    A 6, 0.2951676508064861e+0, 0.2867499538750441e-1, 0.1912628201529828e-3 B
    A 6, 0.3335085485472725e+0, 0.5867879341903510e-1, 0.1992499672238701e-3 B
    A 6, 0.3709561760636381e+0, 0.8961099205022284e-1, 0.2061275533454027e-3 B
    A 6, 0.4074722861667498e+0, 0.1211627927626297e+0, 0.2119318215968572e-3 B
    A 6, 0.4429923648839117e+0, 0.1530748903554898e+0, 0.2167416581882652e-3 B
    A 6, 0.4774428052721736e+0, 0.1851176436721877e+0, 0.2206430730516600e-3 B
    A 6, 0.5107446539535904e+0, 0.2170829107658179e+0, 0.2237186938699523e-3 B
    A 6, 0.5428151370542935e+0, 0.2487786689026271e+0, 0.2260480075032884e-3 B
    A 6, 0.5735699292556964e+0, 0.2800239952795016e+0, 0.2277098884558542e-3 B
    A 6, 0.6029253794562866e+0, 0.3106445702878119e+0, 0.2287845715109671e-3 B
    A 6, 0.6307998987073145e+0, 0.3404689500841194e+0, 0.2293547268236294e-3 B
    A 6, 0.3752652273692719e+0, 0.2997145098184479e-1, 0.2056073839852528e-3 B
    A 6, 0.4135383879344028e+0, 0.6086725898678011e-1, 0.2114235865831876e-3 B
    A 6, 0.4506113885153907e+0, 0.9238849548435643e-1, 0.2163175629770551e-3 B
    A 6, 0.4864401554606072e+0, 0.1242786603851851e+0, 0.2203392158111650e-3 B
    A 6, 0.5209708076611709e+0, 0.1563086731483386e+0, 0.2235473176847839e-3 B
    A 6, 0.5541422135830122e+0, 0.1882696509388506e+0, 0.2260024141501235e-3 B
    A 6, 0.5858880915113817e+0, 0.2199672979126059e+0, 0.2277675929329182e-3 B
    A 6, 0.6161399390603444e+0, 0.2512165482924867e+0, 0.2289102112284834e-3 B
    A 6, 0.6448296482255090e+0, 0.2818368701871888e+0, 0.2295027954625118e-3 B
    A 6, 0.4544796274917948e+0, 0.3088970405060312e-1, 0.2161281589879992e-3 B
    A 6, 0.4919389072146628e+0, 0.6240947677636835e-1, 0.2201980477395102e-3 B
    A 6, 0.5279313026985183e+0, 0.9430706144280313e-1, 0.2234952066593166e-3 B
    A 6, 0.5624169925571135e+0, 0.1263547818770374e+0, 0.2260540098520838e-3 B
    A 6, 0.5953484627093287e+0, 0.1583430788822594e+0, 0.2279157981899988e-3 B
    A 6, 0.6266730715339185e+0, 0.1900748462555988e+0, 0.2291296918565571e-3 B
    A 6, 0.6563363204278871e+0, 0.2213599519592567e+0, 0.2297533752536649e-3 B
    A 6, 0.5314574716585696e+0, 0.3152508811515374e-1, 0.2234927356465995e-3 B
    A 6, 0.5674614932298185e+0, 0.6343865291465561e-1, 0.2261288012985219e-3 B
    A 6, 0.6017706004970264e+0, 0.9551503504223951e-1, 0.2280818160923688e-3 B
    A 6, 0.6343471270264178e+0, 0.1275440099801196e+0, 0.2293773295180159e-3 B
    A 6, 0.6651494599127802e+0, 0.1593252037671960e+0, 0.2300528767338634e-3 B
    A 6, 0.6050184986005704e+0, 0.3192538338496105e-1, 0.2281893855065666e-3 B
    A 6, 0.6390163550880400e+0, 0.6402824353962306e-1, 0.2295720444840727e-3 B
    A 6, 0.6711199107088448e+0, 0.9609805077002909e-1, 0.2303227649026753e-3 B
    A 6, 0.6741354429572275e+0, 0.3211853196273233e-1, 0.2304831913227114e-3 B
    break;
    case 5294:
    A 1, 0.0                  , 0.0                  , 0.9080510764308163e-4 B
    A 3, 0.0                  , 0.0                  , 0.2084824361987793e-3 B
    A 4, 0.2303261686261450e-1, 0.0                  , 0.5011105657239616e-4 B
    A 4, 0.3757208620162394e-1, 0.0                  , 0.5942520409683854e-4 B
    A 4, 0.5821912033821852e-1, 0.0                  , 0.9564394826109721e-4 B
    A 4, 0.8403127529194872e-1, 0.0                  , 0.1185530657126338e-3 B
    A 4, 0.1122927798060578e+0, 0.0                  , 0.1364510114230331e-3 B
    A 4, 0.1420125319192987e+0, 0.0                  , 0.1505828825605415e-3 B
    A 4, 0.1726396437341978e+0, 0.0                  , 0.1619298749867023e-3 B
    A 4, 0.2038170058115696e+0, 0.0                  , 0.1712450504267789e-3 B
    A 4, 0.2352849892876508e+0, 0.0                  , 0.1789891098164999e-3 B
    A 4, 0.2668363354312461e+0, 0.0                  , 0.1854474955629795e-3 B
    A 4, 0.2982941279900452e+0, 0.0                  , 0.1908148636673661e-3 B
    A 4, 0.3295002922087076e+0, 0.0                  , 0.1952377405281833e-3 B
    A 4, 0.3603094918363593e+0, 0.0                  , 0.1988349254282232e-3 B
    A 4, 0.3905857895173920e+0, 0.0                  , 0.2017079807160050e-3 B
    A 4, 0.4202005758160837e+0, 0.0                  , 0.2039473082709094e-3 B
    A 4, 0.4490310061597227e+0, 0.0                  , 0.2056360279288953e-3 B
    A 4, 0.4769586160311491e+0, 0.0                  , 0.2068525823066865e-3 B
    A 4, 0.5038679887049750e+0, 0.0                  , 0.2076724877534488e-3 B
    A 4, 0.5296454286519961e+0, 0.0                  , 0.2081694278237885e-3 B
    A 4, 0.5541776207164850e+0, 0.0                  , 0.2084157631219326e-3 B
    A 4, 0.5990467321921213e+0, 0.0                  , 0.2084381531128593e-3 B
    A 4, 0.6191467096294587e+0, 0.0                  , 0.2083476277129307e-3 B
    A 4, 0.6375251212901849e+0, 0.0                  , 0.2082686194459732e-3 B
    A 4, 0.6540514381131168e+0, 0.0                  , 0.2082475686112415e-3 B
    A 4, 0.6685899064391510e+0, 0.0                  , 0.2083139860289915e-3 B
    A 4, 0.6810013009681648e+0, 0.0                  , 0.2084745561831237e-3 B
    A 4, 0.6911469578730340e+0, 0.0                  , 0.2087091313375890e-3 B
    A 4, 0.6988956915141736e+0, 0.0                  , 0.2089718413297697e-3 B
    A 4, 0.7041335794868720e+0, 0.0                  , 0.2092003303479793e-3 B
    A 4, 0.7067754398018567e+0, 0.0                  , 0.2093336148263241e-3 B
    A 5, 0.3840368707853623e-1, 0.0                  , 0.7591708117365267e-4 B
    A 5, 0.9835485954117399e-1, 0.0                  , 0.1083383968169186e-3 B
    A 5, 0.1665774947612998e+0, 0.0                  , 0.1403019395292510e-3 B
    A 5, 0.2405702335362910e+0, 0.0                  , 0.1615970179286436e-3 B
    A 5, 0.3165270770189046e+0, 0.0                  , 0.1771144187504911e-3 B
    A 5, 0.3927386145645443e+0, 0.0                  , 0.1887760022988168e-3 B
    A 5, 0.4678825918374656e+0, 0.0                  , 0.1973474670768214e-3 B
    A 5, 0.5408022024266935e+0, 0.0                  , 0.2033787661234659e-3 B
    A 5, 0.6104967445752438e+0, 0.0                  , 0.2072343626517331e-3 B
    A 5, 0.6760910702685738e+0, 0.0                  , 0.2091177834226918e-3 B
    A 6, 0.6655644120217392e-1, 0.1936508874588424e-1, 0.9316684484675566e-4 B
    A 6, 0.9446246161270182e-1, 0.4252442002115869e-1, 0.1116193688682976e-3 B
    A 6, 0.1242651925452509e+0, 0.6806529315354374e-1, 0.1298623551559414e-3 B
    A 6, 0.1553438064846751e+0, 0.9560957491205369e-1, 0.1450236832456426e-3 B
    A 6, 0.1871137110542670e+0, 0.1245931657452888e+0, 0.1572719958149914e-3 B
    A 6, 0.2192612628836257e+0, 0.1545385828778978e+0, 0.1673234785867195e-3 B
    A 6, 0.2515682807206955e+0, 0.1851004249723368e+0, 0.1756860118725188e-3 B
    A 6, 0.2838535866287290e+0, 0.2160182608272384e+0, 0.1826776290439367e-3 B
    A 6, 0.3159578817528521e+0, 0.2470799012277111e+0, 0.1885116347992865e-3 B
    A 6, 0.3477370882791392e+0, 0.2781014208986402e+0, 0.1933457860170574e-3 B
    A 6, 0.3790576960890540e+0, 0.3089172523515731e+0, 0.1973060671902064e-3 B
    A 6, 0.4097938317810200e+0, 0.3393750055472244e+0, 0.2004987099616311e-3 B
    A 6, 0.4398256572859637e+0, 0.3693322470987730e+0, 0.2030170909281499e-3 B
    A 6, 0.4690384114718480e+0, 0.3986541005609877e+0, 0.2049461460119080e-3 B
    A 6, 0.4973216048301053e+0, 0.4272112491408562e+0, 0.2063653565200186e-3 B
    A 6, 0.5245681526132446e+0, 0.4548781735309936e+0, 0.2073507927381027e-3 B
    A 6, 0.5506733911803888e+0, 0.4815315355023251e+0, 0.2079764593256122e-3 B
    A 6, 0.5755339829522475e+0, 0.5070486445801855e+0, 0.2083150534968778e-3 B
    A 6, 0.1305472386056362e+0, 0.2284970375722366e-1, 0.1262715121590664e-3 B
    A 6, 0.1637327908216477e+0, 0.4812254338288384e-1, 0.1414386128545972e-3 B
    A 6, 0.1972734634149637e+0, 0.7531734457511935e-1, 0.1538740401313898e-3 B
    A 6, 0.2308694653110130e+0, 0.1039043639882017e+0, 0.1642434942331432e-3 B
    A 6, 0.2643899218338160e+0, 0.1334526587117626e+0, 0.1729790609237496e-3 B
    A 6, 0.2977171599622171e+0, 0.1636414868936382e+0, 0.1803505190260828e-3 B
    A 6, 0.3307293903032310e+0, 0.1942195406166568e+0, 0.1865475350079657e-3 B
    A 6, 0.3633069198219073e+0, 0.2249752879943753e+0, 0.1917182669679069e-3 B
    A 6, 0.3953346955922727e+0, 0.2557218821820032e+0, 0.1959851709034382e-3 B
    A 6, 0.4267018394184914e+0, 0.2862897925213193e+0, 0.1994529548117882e-3 B
    A 6, 0.4573009622571704e+0, 0.3165224536636518e+0, 0.2022138911146548e-3 B
    A 6, 0.4870279559856109e+0, 0.3462730221636496e+0, 0.2043518024208592e-3 B
    A 6, 0.5157819581450322e+0, 0.3754016870282835e+0, 0.2059450313018110e-3 B
    A 6, 0.5434651666465393e+0, 0.4037733784993613e+0, 0.2070685715318472e-3 B
    A 6, 0.5699823887764627e+0, 0.4312557784139123e+0, 0.2077955310694373e-3 B
    A 6, 0.5952403350947741e+0, 0.4577175367122110e+0, 0.2081980387824712e-3 B
    A 6, 0.2025152599210369e+0, 0.2520253617719557e-1, 0.1521318610377956e-3 B
    A 6, 0.2381066653274425e+0, 0.5223254506119000e-1, 0.1622772720185755e-3 B
    A 6, 0.2732823383651612e+0, 0.8060669688588620e-1, 0.1710498139420709e-3 B
    A 6, 0.3080137692611118e+0, 0.1099335754081255e+0, 0.1785911149448736e-3 B
    A 6, 0.3422405614587601e+0, 0.1399120955959857e+0, 0.1850125313687736e-3 B
    A 6, 0.3758808773890420e+0, 0.1702977801651705e+0, 0.1904229703933298e-3 B
    A 6, 0.4088458383438932e+0, 0.2008799256601680e+0, 0.1949259956121987e-3 B
    A 6, 0.4410450550841152e+0, 0.2314703052180836e+0, 0.1986161545363960e-3 B
    A 6, 0.4723879420561312e+0, 0.2618972111375892e+0, 0.2015790585641370e-3 B
    A 6, 0.5027843561874343e+0, 0.2920013195600270e+0, 0.2038934198707418e-3 B
    A 6, 0.5321453674452458e+0, 0.3216322555190551e+0, 0.2056334060538251e-3 B
    A 6, 0.5603839113834030e+0, 0.3506456615934198e+0, 0.2068705959462289e-3 B
    A 6, 0.5874150706875146e+0, 0.3789007181306267e+0, 0.2076753906106002e-3 B
    A 6, 0.6131559381660038e+0, 0.4062580170572782e+0, 0.2081179391734803e-3 B
    A 6, 0.2778497016394506e+0, 0.2696271276876226e-1, 0.1700345216228943e-3 B
    A 6, 0.3143733562261912e+0, 0.5523469316960465e-1, 0.1774906779990410e-3 B
    A 6, 0.3501485810261827e+0, 0.8445193201626464e-1, 0.1839659377002642e-3 B
    A 6, 0.3851430322303653e+0, 0.1143263119336083e+0, 0.1894987462975169e-3 B
    A 6, 0.4193013979470415e+0, 0.1446177898344475e+0, 0.1941548809452595e-3 B
    A 6, 0.4525585960458567e+0, 0.1751165438438091e+0, 0.1980078427252384e-3 B
    A 6, 0.4848447779622947e+0, 0.2056338306745660e+0, 0.2011296284744488e-3 B
    A 6, 0.5160871208276894e+0, 0.2359965487229226e+0, 0.2035888456966776e-3 B
    A 6, 0.5462112185696926e+0, 0.2660430223139146e+0, 0.2054516325352142e-3 B
    A 6, 0.5751425068101757e+0, 0.2956193664498032e+0, 0.2067831033092635e-3 B
    A 6, 0.6028073872853596e+0, 0.3245763905312779e+0, 0.2076485320284876e-3 B
    A 6, 0.6291338275278409e+0, 0.3527670026206972e+0, 0.2081141439525255e-3 B
    A 6, 0.3541797528439391e+0, 0.2823853479435550e-1, 0.1834383015469222e-3 B
    A 6, 0.3908234972074657e+0, 0.5741296374713106e-1, 0.1889540591777677e-3 B
    A 6, 0.4264408450107590e+0, 0.8724646633650199e-1, 0.1936677023597375e-3 B
    A 6, 0.4609949666553286e+0, 0.1175034422915616e+0, 0.1976176495066504e-3 B
    A 6, 0.4944389496536006e+0, 0.1479755652628428e+0, 0.2008536004560983e-3 B
    A 6, 0.5267194884346086e+0, 0.1784740659484352e+0, 0.2034280351712291e-3 B
    A 6, 0.5577787810220990e+0, 0.2088245700431244e+0, 0.2053944466027758e-3 B
    A 6, 0.5875563763536670e+0, 0.2388628136570763e+0, 0.2068077642882360e-3 B
    A 6, 0.6159910016391269e+0, 0.2684308928769185e+0, 0.2077250949661599e-3 B
    A 6, 0.6430219602956268e+0, 0.2973740761960252e+0, 0.2082062440705320e-3 B
    A 6, 0.4300647036213646e+0, 0.2916399920493977e-1, 0.1934374486546626e-3 B
    A 6, 0.4661486308935531e+0, 0.5898803024755659e-1, 0.1974107010484300e-3 B
    A 6, 0.5009658555287261e+0, 0.8924162698525409e-1, 0.2007129290388658e-3 B
    A 6, 0.5344824270447704e+0, 0.1197185199637321e+0, 0.2033736947471293e-3 B
    A 6, 0.5666575997416371e+0, 0.1502300756161382e+0, 0.2054287125902493e-3 B
    A 6, 0.5974457471404752e+0, 0.1806004191913564e+0, 0.2069184936818894e-3 B
    A 6, 0.6267984444116886e+0, 0.2106621764786252e+0, 0.2078883689808782e-3 B
    A 6, 0.6546664713575417e+0, 0.2402526932671914e+0, 0.2083886366116359e-3 B
    A 6, 0.5042711004437253e+0, 0.2982529203607657e-1, 0.2006593275470817e-3 B
    A 6, 0.5392127456774380e+0, 0.6008728062339922e-1, 0.2033728426135397e-3 B
    A 6, 0.5726819437668618e+0, 0.9058227674571398e-1, 0.2055008781377608e-3 B
    A 6, 0.6046469254207278e+0, 0.1211219235803400e+0, 0.2070651783518502e-3 B
    A 6, 0.6350716157434952e+0, 0.1515286404791580e+0, 0.2080953335094320e-3 B
    A 6, 0.6639177679185454e+0, 0.1816314681255552e+0, 0.2086284998988521e-3 B
    A 6, 0.5757276040972253e+0, 0.3026991752575440e-1, 0.2055549387644668e-3 B
    A 6, 0.6090265823139755e+0, 0.6078402297870770e-1, 0.2071871850267654e-3 B
    A 6, 0.6406735344387661e+0, 0.9135459984176636e-1, 0.2082856600431965e-3 B
    A 6, 0.6706397927793709e+0, 0.1218024155966590e+0, 0.2088705858819358e-3 B
    A 6, 0.6435019674426665e+0, 0.3052608357660639e-1, 0.2083995867536322e-3 B
    A 6, 0.6747218676375681e+0, 0.6112185773983089e-1, 0.2090509712889637e-3 B
    break;
    case 5810:
    A 1, 0.0                  , 0.0                  , 0.9735347946175486e-5 B
    A 2, 0.0                  , 0.0                  , 0.1907581241803167e-3 B
    A 3, 0.0                  , 0.0                  , 0.1901059546737578e-3 B
    A 4, 0.1182361662400277e-1, 0.0                  , 0.3926424538919212e-4 B
    A 4, 0.3062145009138958e-1, 0.0                  , 0.6667905467294382e-4 B
    A 4, 0.5329794036834243e-1, 0.0                  , 0.8868891315019135e-4 B
    A 4, 0.7848165532862220e-1, 0.0                  , 0.1066306000958872e-3 B
    A 4, 0.1054038157636201e+0, 0.0                  , 0.1214506743336128e-3 B
    A 4, 0.1335577797766211e+0, 0.0                  , 0.1338054681640871e-3 B
    A 4, 0.1625769955502252e+0, 0.0                  , 0.1441677023628504e-3 B
    A 4, 0.1921787193412792e+0, 0.0                  , 0.1528880200826557e-3 B
    A 4, 0.2221340534690548e+0, 0.0                  , 0.1602330623773609e-3 B
    A 4, 0.2522504912791132e+0, 0.0                  , 0.1664102653445244e-3 B
    A 4, 0.2823610860679697e+0, 0.0                  , 0.1715845854011323e-3 B
    A 4, 0.3123173966267560e+0, 0.0                  , 0.1758901000133069e-3 B
    A 4, 0.3419847036953789e+0, 0.0                  , 0.1794382485256736e-3 B
    A 4, 0.3712386456999758e+0, 0.0                  , 0.1823238106757407e-3 B
    A 4, 0.3999627649876828e+0, 0.0                  , 0.1846293252959976e-3 B
    A 4, 0.4280466458648093e+0, 0.0                  , 0.1864284079323098e-3 B
    A 4, 0.4553844360185711e+0, 0.0                  , 0.1877882694626914e-3 B
    A 4, 0.4818736094437834e+0, 0.0                  , 0.1887716321852025e-3 B
    A 4, 0.5074138709260629e+0, 0.0                  , 0.1894381638175673e-3 B
    A 4, 0.5319061304570707e+0, 0.0                  , 0.1898454899533629e-3 B
    A 4, 0.5552514978677286e+0, 0.0                  , 0.1900497929577815e-3 B
    A 4, 0.5981009025246183e+0, 0.0                  , 0.1900671501924092e-3 B
    A 4, 0.6173990192228116e+0, 0.0                  , 0.1899837555533510e-3 B
    A 4, 0.6351365239411131e+0, 0.0                  , 0.1899014113156229e-3 B
    A 4, 0.6512010228227200e+0, 0.0                  , 0.1898581257705106e-3 B
    A 4, 0.6654758363948120e+0, 0.0                  , 0.1898804756095753e-3 B
    A 4, 0.6778410414853370e+0, 0.0                  , 0.1899793610426402e-3 B
    A 4, 0.6881760887484110e+0, 0.0                  , 0.1901464554844117e-3 B
    A 4, 0.6963645267094598e+0, 0.0                  , 0.1903533246259542e-3 B
    A 4, 0.7023010617153579e+0, 0.0                  , 0.1905556158463228e-3 B
    A 4, 0.7059004636628753e+0, 0.0                  , 0.1907037155663528e-3 B
    A 5, 0.3552470312472575e-1, 0.0                  , 0.5992997844249967e-4 B
    A 5, 0.9151176620841283e-1, 0.0                  , 0.9749059382456978e-4 B
    A 5, 0.1566197930068980e+0, 0.0                  , 0.1241680804599158e-3 B
    A 5, 0.2265467599271907e+0, 0.0                  , 0.1437626154299360e-3 B
    A 5, 0.2988242318581361e+0, 0.0                  , 0.1584200054793902e-3 B
    A 5, 0.3717482419703886e+0, 0.0                  , 0.1694436550982744e-3 B
    A 5, 0.4440094491758889e+0, 0.0                  , 0.1776617014018108e-3 B
    A 5, 0.5145337096756642e+0, 0.0                  , 0.1836132434440077e-3 B
    A 5, 0.5824053672860230e+0, 0.0                  , 0.1876494727075983e-3 B
    A 5, 0.6468283961043370e+0, 0.0                  , 0.1899906535336482e-3 B
    A 6, 0.6095964259104373e-1, 0.1787828275342931e-1, 0.8143252820767350e-4 B
    A 6, 0.8811962270959388e-1, 0.3953888740792096e-1, 0.9998859890887728e-4 B
    A 6, 0.1165936722428831e+0, 0.6378121797722990e-1, 0.1156199403068359e-3 B
    A 6, 0.1460232857031785e+0, 0.8985890813745037e-1, 0.1287632092635513e-3 B
    A 6, 0.1761197110181755e+0, 0.1172606510576162e+0, 0.1398378643365139e-3 B
    A 6, 0.2066471190463718e+0, 0.1456102876970995e+0, 0.1491876468417391e-3 B
    A 6, 0.2374076026328152e+0, 0.1746153823011775e+0, 0.1570855679175456e-3 B
    A 6, 0.2682305474337051e+0, 0.2040383070295584e+0, 0.1637483948103775e-3 B
    A 6, 0.2989653312142369e+0, 0.2336788634003698e+0, 0.1693500566632843e-3 B
    A 6, 0.3294762752772209e+0, 0.2633632752654219e+0, 0.1740322769393633e-3 B
    A 6, 0.3596390887276086e+0, 0.2929369098051601e+0, 0.1779126637278296e-3 B
    A 6, 0.3893383046398812e+0, 0.3222592785275512e+0, 0.1810908108835412e-3 B
    A 6, 0.4184653789358347e+0, 0.3512004791195743e+0, 0.1836529132600190e-3 B
    A 6, 0.4469172319076166e+0, 0.3796385677684537e+0, 0.1856752841777379e-3 B
    A 6, 0.4745950813276976e+0, 0.4074575378263879e+0, 0.1872270566606832e-3 B
    A 6, 0.5014034601410262e+0, 0.4345456906027828e+0, 0.1883722645591307e-3 B
    A 6, 0.5272493404551239e+0, 0.4607942515205134e+0, 0.1891714324525297e-3 B
    A 6, 0.5520413051846366e+0, 0.4860961284181720e+0, 0.1896827480450146e-3 B
    A 6, 0.5756887237503077e+0, 0.5103447395342790e+0, 0.1899628417059528e-3 B
    A 6, 0.1225039430588352e+0, 0.2136455922655793e-1, 0.1123301829001669e-3 B
    A 6, 0.1539113217321372e+0, 0.4520926166137188e-1, 0.1253698826711277e-3 B
    A 6, 0.1856213098637712e+0, 0.7086468177864818e-1, 0.1366266117678531e-3 B
    A 6, 0.2174998728035131e+0, 0.9785239488772918e-1, 0.1462736856106918e-3 B
    A 6, 0.2494128336938330e+0, 0.1258106396267210e+0, 0.1545076466685412e-3 B
    A 6, 0.2812321562143480e+0, 0.1544529125047001e+0, 0.1615096280814007e-3 B
    A 6, 0.3128372276456111e+0, 0.1835433512202753e+0, 0.1674366639741759e-3 B
    A 6, 0.3441145160177973e+0, 0.2128813258619585e+0, 0.1724225002437900e-3 B
    A 6, 0.3749567714853510e+0, 0.2422913734880829e+0, 0.1765810822987288e-3 B
    A 6, 0.4052621732015610e+0, 0.2716163748391453e+0, 0.1800104126010751e-3 B
    A 6, 0.4349335453522385e+0, 0.3007127671240280e+0, 0.1827960437331284e-3 B
    A 6, 0.4638776641524965e+0, 0.3294470677216479e+0, 0.1850140300716308e-3 B
    A 6, 0.4920046410462687e+0, 0.3576932543699155e+0, 0.1867333507394938e-3 B
    A 6, 0.5192273554861704e+0, 0.3853307059757764e+0, 0.1880178688638289e-3 B
    A 6, 0.5454609081136522e+0, 0.4122425044452694e+0, 0.1889278925654758e-3 B
    A 6, 0.5706220661424140e+0, 0.4383139587781027e+0, 0.1895213832507346e-3 B
    A 6, 0.5946286755181518e+0, 0.4634312536300553e+0, 0.1898548277397420e-3 B
    A 6, 0.1905370790924295e+0, 0.2371311537781979e-1, 0.1349105935937341e-3 B
    A 6, 0.2242518717748009e+0, 0.4917878059254806e-1, 0.1444060068369326e-3 B
    A 6, 0.2577190808025936e+0, 0.7595498960495142e-1, 0.1526797390930008e-3 B
    A 6, 0.2908724534927187e+0, 0.1036991083191100e+0, 0.1598208771406474e-3 B
    A 6, 0.3236354020056219e+0, 0.1321348584450234e+0, 0.1659354368615331e-3 B
    A 6, 0.3559267359304543e+0, 0.1610316571314789e+0, 0.1711279910946440e-3 B
    A 6, 0.3876637123676956e+0, 0.1901912080395707e+0, 0.1754952725601440e-3 B
    A 6, 0.4187636705218842e+0, 0.2194384950137950e+0, 0.1791247850802529e-3 B
    A 6, 0.4491449019883107e+0, 0.2486155334763858e+0, 0.1820954300877716e-3 B
    A 6, 0.4787270932425445e+0, 0.2775768931812335e+0, 0.1844788524548449e-3 B
    A 6, 0.5074315153055574e+0, 0.3061863786591120e+0, 0.1863409481706220e-3 B
    A 6, 0.5351810507738336e+0, 0.3343144718152556e+0, 0.1877433008795068e-3 B
    A 6, 0.5619001025975381e+0, 0.3618362729028427e+0, 0.1887444543705232e-3 B
    A 6, 0.5875144035268046e+0, 0.3886297583620408e+0, 0.1894009829375006e-3 B
    A 6, 0.6119507308734495e+0, 0.4145742277792031e+0, 0.1897683345035198e-3 B
    A 6, 0.2619733870119463e+0, 0.2540047186389353e-1, 0.1517327037467653e-3 B
    A 6, 0.2968149743237949e+0, 0.5208107018543989e-1, 0.1587740557483543e-3 B
    A 6, 0.3310451504860488e+0, 0.7971828470885599e-1, 0.1649093382274097e-3 B
    A 6, 0.3646215567376676e+0, 0.1080465999177927e+0, 0.1701915216193265e-3 B
    A 6, 0.3974916785279360e+0, 0.1368413849366629e+0, 0.1746847753144065e-3 B
    A 6, 0.4295967403772029e+0, 0.1659073184763559e+0, 0.1784555512007570e-3 B
    A 6, 0.4608742854473447e+0, 0.1950703730454614e+0, 0.1815687562112174e-3 B
    A 6, 0.4912598858949903e+0, 0.2241721144376724e+0, 0.1840864370663302e-3 B
    A 6, 0.5206882758945558e+0, 0.2530655255406489e+0, 0.1860676785390006e-3 B
    A 6, 0.5490940914019819e+0, 0.2816118409731066e+0, 0.1875690583743703e-3 B
    A 6, 0.5764123302025542e+0, 0.3096780504593238e+0, 0.1886453236347225e-3 B
    A 6, 0.6025786004213506e+0, 0.3371348366394987e+0, 0.1893501123329645e-3 B
    A 6, 0.6275291964794956e+0, 0.3638547827694396e+0, 0.1897366184519868e-3 B
    A 6, 0.3348189479861771e+0, 0.2664841935537443e-1, 0.1643908815152736e-3 B
    A 6, 0.3699515545855295e+0, 0.5424000066843495e-1, 0.1696300350907768e-3 B
    A 6, 0.4042003071474669e+0, 0.8251992715430854e-1, 0.1741553103844483e-3 B
    A 6, 0.4375320100182624e+0, 0.1112695182483710e+0, 0.1780015282386092e-3 B
    A 6, 0.4699054490335947e+0, 0.1402964116467816e+0, 0.1812116787077125e-3 B
    A 6, 0.5012739879431952e+0, 0.1694275117584291e+0, 0.1838323158085421e-3 B
    A 6, 0.5315874883754966e+0, 0.1985038235312689e+0, 0.1859113119837737e-3 B
    A 6, 0.5607937109622117e+0, 0.2273765660020893e+0, 0.1874969220221698e-3 B
    A 6, 0.5888393223495521e+0, 0.2559041492849764e+0, 0.1886375612681076e-3 B
    A 6, 0.6156705979160163e+0, 0.2839497251976899e+0, 0.1893819575809276e-3 B
    A 6, 0.6412338809078123e+0, 0.3113791060500690e+0, 0.1897794748256767e-3 B
    A 6, 0.4076051259257167e+0, 0.2757792290858463e-1, 0.1738963926584846e-3 B
    A 6, 0.4423788125791520e+0, 0.5584136834984293e-1, 0.1777442359873466e-3 B
    A 6, 0.4760480917328258e+0, 0.8457772087727143e-1, 0.1810010815068719e-3 B
    A 6, 0.5085838725946297e+0, 0.1135975846359248e+0, 0.1836920318248129e-3 B
    A 6, 0.5399513637391218e+0, 0.1427286904765053e+0, 0.1858489473214328e-3 B
    A 6, 0.5701118433636380e+0, 0.1718112740057635e+0, 0.1875079342496592e-3 B
    A 6, 0.5990240530606021e+0, 0.2006944855985351e+0, 0.1887080239102310e-3 B
    A 6, 0.6266452685139695e+0, 0.2292335090598907e+0, 0.1894905752176822e-3 B
    A 6, 0.6529320971415942e+0, 0.2572871512353714e+0, 0.1898991061200695e-3 B
    A 6, 0.4791583834610126e+0, 0.2826094197735932e-1, 0.1809065016458791e-3 B
    A 6, 0.5130373952796940e+0, 0.5699871359683649e-1, 0.1836297121596799e-3 B
    A 6, 0.5456252429628476e+0, 0.8602712528554394e-1, 0.1858426916241869e-3 B
    A 6, 0.5768956329682385e+0, 0.1151748137221281e+0, 0.1875654101134641e-3 B
    A 6, 0.6068186944699046e+0, 0.1442811654136362e+0, 0.1888240751833503e-3 B
    A 6, 0.6353622248024907e+0, 0.1731930321657680e+0, 0.1896497383866979e-3 B
    A 6, 0.6624927035731797e+0, 0.2017619958756061e+0, 0.1900775530219121e-3 B
    A 6, 0.5484933508028488e+0, 0.2874219755907391e-1, 0.1858525041478814e-3 B
    A 6, 0.5810207682142106e+0, 0.5778312123713695e-1, 0.1876248690077947e-3 B
    A 6, 0.6120955197181352e+0, 0.8695262371439526e-1, 0.1889404439064607e-3 B
    A 6, 0.6416944284294319e+0, 0.1160893767057166e+0, 0.1898168539265290e-3 B
    A 6, 0.6697926391731260e+0, 0.1450378826743251e+0, 0.1902779940661772e-3 B
    A 6, 0.6147594390585488e+0, 0.2904957622341456e-1, 0.1890125641731815e-3 B
    A 6, 0.6455390026356783e+0, 0.5823809152617197e-1, 0.1899434637795751e-3 B
    A 6, 0.6747258588365477e+0, 0.8740384899884715e-1, 0.1904520856831751e-3 B
    A 6, 0.6772135750395347e+0, 0.2919946135808105e-1, 0.1905534498734563e-3 B
    break;
  }
  return n;
}
#undef A
#undef B


int
Lebedev_Laikov_Oh (int n, double a, double b, double v,
    double *x, double *y, double *z, double *w)
{
  double c;
  switch (n) {
    case 1:
      a = 1.0;
      x[0] =   a; y[0] = 0.0; z[0] = 0.0; w[0] = v;
      x[1] =  -a; y[1] = 0.0; z[1] = 0.0; w[1] = v;
      x[2] = 0.0; y[2] =   a; z[2] = 0.0; w[2] = v;
      x[3] = 0.0; y[3] =  -a; z[3] = 0.0; w[3] = v;
      x[4] = 0.0; y[4] = 0.0; z[4] =   a; w[4] = v;
      x[5] = 0.0; y[5] = 0.0; z[5] =  -a; w[5] = v;
      return 6;
    case 2:
      a = 1.0/sqrt (2.0);
      x[ 0] = 0.0; y[ 0] =   a; z[ 0] =   a; w[ 0] = v;
      x[ 1] = 0.0; y[ 1] =   a; z[ 1] =  -a; w[ 1] = v;
      x[ 2] = 0.0; y[ 2] =  -a; z[ 2] =   a; w[ 2] = v;
      x[ 3] = 0.0; y[ 3] =  -a; z[ 3] =  -a; w[ 3] = v;
      x[ 4] =   a; y[ 4] = 0.0; z[ 4] =   a; w[ 4] = v;
      x[ 5] =   a; y[ 5] = 0.0; z[ 5] =  -a; w[ 5] = v;
      x[ 6] =  -a; y[ 6] = 0.0; z[ 6] =   a; w[ 6] = v;
      x[ 7] =  -a; y[ 7] = 0.0; z[ 7] =  -a; w[ 7] = v;
      x[ 8] =   a; y[ 8] =   a; z[ 8] = 0.0; w[ 8] = v;
      x[ 9] =   a; y[ 9] =  -a; z[ 9] = 0.0; w[ 9] = v;
      x[10] =  -a; y[10] =   a; z[10] = 0.0; w[10] = v;
      x[11] =  -a; y[11] =  -a; z[11] = 0.0; w[11] = v;
      return 12;
    case 3:
      a = 1.0/sqrt (3.0);
      x[0] =   a; y[0] =   a; z[0] =   a; w[0] = v;
      x[1] =   a; y[1] =   a; z[1] =  -a; w[1] = v;
      x[2] =   a; y[2] =  -a; z[2] =   a; w[2] = v;
      x[3] =   a; y[3] =  -a; z[3] =  -a; w[3] = v;
      x[4] =  -a; y[4] =   a; z[4] =   a; w[4] = v;
      x[5] =  -a; y[5] =   a; z[5] =  -a; w[5] = v;
      x[6] =  -a; y[6] =  -a; z[6] =   a; w[6] = v;
      x[7] =  -a; y[7] =  -a; z[7] =  -a; w[7] = v;
      return 8;
    case 4:
      b = sqrt (1.0 - 2.0*a*a);
      x[ 0] =   a; y[ 0] =   a; z[ 0] =   b; w[ 0] = v;
      x[ 1] =   a; y[ 1] =   a; z[ 1] =  -b; w[ 1] = v;
      x[ 2] =   a; y[ 2] =  -a; z[ 2] =   b; w[ 2] = v;
      x[ 3] =   a; y[ 3] =  -a; z[ 3] =  -b; w[ 3] = v;
      x[ 4] =  -a; y[ 4] =   a; z[ 4] =   b; w[ 4] = v;
      x[ 5] =  -a; y[ 5] =   a; z[ 5] =  -b; w[ 5] = v;
      x[ 6] =  -a; y[ 6] =  -a; z[ 6] =   b; w[ 6] = v;
      x[ 7] =  -a; y[ 7] =  -a; z[ 7] =  -b; w[ 7] = v;
      x[ 8] =   a; y[ 8] =   b; z[ 8] =   a; w[ 8] = v;
      x[ 9] =   a; y[ 9] =  -b; z[ 9] =   a; w[ 9] = v;
      x[10] =   a; y[10] =   b; z[10] =  -a; w[10] = v;
      x[11] =   a; y[11] =  -b; z[11] =  -a; w[11] = v;
      x[12] =  -a; y[12] =   b; z[12] =   a; w[12] = v;
      x[13] =  -a; y[13] =  -b; z[13] =   a; w[13] = v;
      x[14] =  -a; y[14] =   b; z[14] =  -a; w[14] = v;
      x[15] =  -a; y[15] =  -b; z[15] =  -a; w[15] = v;
      x[16] =   b; y[16] =   a; z[16] =   a; w[16] = v;
      x[17] =  -b; y[17] =   a; z[17] =   a; w[17] = v;
      x[18] =   b; y[18] =   a; z[18] =  -a; w[18] = v;
      x[19] =  -b; y[19] =   a; z[19] =  -a; w[19] = v;
      x[20] =   b; y[20] =  -a; z[20] =   a; w[20] = v;
      x[21] =  -b; y[21] =  -a; z[21] =   a; w[21] = v;
      x[22] =   b; y[22] =  -a; z[22] =  -a; w[22] = v;
      x[23] =  -b; y[23] =  -a; z[23] =  -a; w[23] = v;
      return 24;
    case 5:
      b = sqrt (1.0 - a*a);
      x[ 0] =   a; y[ 0] =   b; z[ 0] = 0.0; w[ 0] = v;
      x[ 1] =   a; y[ 1] =  -b; z[ 1] = 0.0; w[ 1] = v;
      x[ 2] =  -a; y[ 2] =   b; z[ 2] = 0.0; w[ 2] = v;
      x[ 3] =  -a; y[ 3] =  -b; z[ 3] = 0.0; w[ 3] = v;
      x[ 4] =   b; y[ 4] =   a; z[ 4] = 0.0; w[ 4] = v;
      x[ 5] =   b; y[ 5] =  -a; z[ 5] = 0.0; w[ 5] = v;
      x[ 6] =  -b; y[ 6] =   a; z[ 6] = 0.0; w[ 6] = v;
      x[ 7] =  -b; y[ 7] =  -a; z[ 7] = 0.0; w[ 7] = v;
      x[ 8] =   a; y[ 8] = 0.0; z[ 8] =   b; w[ 8] = v;
      x[ 9] =   a; y[ 9] = 0.0; z[ 9] =  -b; w[ 9] = v;
      x[10] =  -a; y[10] = 0.0; z[10] =   b; w[10] = v;
      x[11] =  -a; y[11] = 0.0; z[11] =  -b; w[11] = v;
      x[12] =   b; y[12] = 0.0; z[12] =   a; w[12] = v;
      x[13] =   b; y[13] = 0.0; z[13] =  -a; w[13] = v;
      x[14] =  -b; y[14] = 0.0; z[14] =   a; w[14] = v;
      x[15] =  -b; y[15] = 0.0; z[15] =  -a; w[15] = v;
      x[16] = 0.0; y[16] =   a; z[16] =   b; w[16] = v;
      x[17] = 0.0; y[17] =   a; z[17] =  -b; w[17] = v;
      x[18] = 0.0; y[18] =  -a; z[18] =   b; w[18] = v;
      x[19] = 0.0; y[19] =  -a; z[19] =  -b; w[19] = v;
      x[20] = 0.0; y[20] =   b; z[20] =   a; w[20] = v;
      x[21] = 0.0; y[21] =   b; z[21] =  -a; w[21] = v;
      x[22] = 0.0; y[22] =  -b; z[22] =   a; w[22] = v;
      x[23] = 0.0; y[23] =  -b; z[23] =  -a; w[23] = v;
      return 24;
    case 6:
      c = sqrt (1.0 - a*a - b*b);
      x[ 0] =   a; y[ 0] =   b; z[ 0] =   c; w[ 0] = v;
      x[ 1] =   a; y[ 1] =   b; z[ 1] =  -c; w[ 1] = v;
      x[ 2] =   a; y[ 2] =  -b; z[ 2] =   c; w[ 2] = v;
      x[ 3] =   a; y[ 3] =  -b; z[ 3] =  -c; w[ 3] = v;
      x[ 4] =  -a; y[ 4] =   b; z[ 4] =   c; w[ 4] = v;
      x[ 5] =  -a; y[ 5] =   b; z[ 5] =  -c; w[ 5] = v;
      x[ 6] =  -a; y[ 6] =  -b; z[ 6] =   c; w[ 6] = v;
      x[ 7] =  -a; y[ 7] =  -b; z[ 7] =  -c; w[ 7] = v;
      x[ 8] =   a; y[ 8] =   c; z[ 8] =   b; w[ 8] = v;
      x[ 9] =   a; y[ 9] =   c; z[ 9] =  -b; w[ 9] = v;
      x[10] =   a; y[10] =  -c; z[10] =   b; w[10] = v;
      x[11] =   a; y[11] =  -c; z[11] =  -b; w[11] = v;
      x[12] =  -a; y[12] =   c; z[12] =   b; w[12] = v;
      x[13] =  -a; y[13] =   c; z[13] =  -b; w[13] = v;
      x[14] =  -a; y[14] =  -c; z[14] =   b; w[14] = v;
      x[15] =  -a; y[15] =  -c; z[15] =  -b; w[15] = v;
      x[16] =   b; y[16] =   a; z[16] =   c; w[16] = v;
      x[17] =   b; y[17] =   a; z[17] =  -c; w[17] = v;
      x[18] =   b; y[18] =  -a; z[18] =   c; w[18] = v;
      x[19] =   b; y[19] =  -a; z[19] =  -c; w[19] = v;
      x[20] =  -b; y[20] =   a; z[20] =   c; w[20] = v;
      x[21] =  -b; y[21] =   a; z[21] =  -c; w[21] = v;
      x[22] =  -b; y[22] =  -a; z[22] =   c; w[22] = v;
      x[23] =  -b; y[23] =  -a; z[23] =  -c; w[23] = v;
      x[24] =   b; y[24] =   c; z[24] =   a; w[24] = v;
      x[25] =   b; y[25] =   c; z[25] =  -a; w[25] = v;
      x[26] =   b; y[26] =  -c; z[26] =   a; w[26] = v;
      x[27] =   b; y[27] =  -c; z[27] =  -a; w[27] = v;
      x[28] =  -b; y[28] =   c; z[28] =   a; w[28] = v;
      x[29] =  -b; y[29] =   c; z[29] =  -a; w[29] = v;
      x[30] =  -b; y[30] =  -c; z[30] =   a; w[30] = v;
      x[31] =  -b; y[31] =  -c; z[31] =  -a; w[31] = v;
      x[32] =   c; y[32] =   a; z[32] =   b; w[32] = v;
      x[33] =   c; y[33] =   a; z[33] =  -b; w[33] = v;
      x[34] =   c; y[34] =  -a; z[34] =   b; w[34] = v;
      x[35] =   c; y[35] =  -a; z[35] =  -b; w[35] = v;
      x[36] =  -c; y[36] =   a; z[36] =   b; w[36] = v;
      x[37] =  -c; y[37] =   a; z[37] =  -b; w[37] = v;
      x[38] =  -c; y[38] =  -a; z[38] =   b; w[38] = v;
      x[39] =  -c; y[39] =  -a; z[39] =  -b; w[39] = v;
      x[40] =   c; y[40] =   b; z[40] =   a; w[40] = v;
      x[41] =   c; y[41] =   b; z[41] =  -a; w[41] = v;
      x[42] =   c; y[42] =  -b; z[42] =   a; w[42] = v;
      x[43] =   c; y[43] =  -b; z[43] =  -a; w[43] = v;
      x[44] =  -c; y[44] =   b; z[44] =   a; w[44] = v;
      x[45] =  -c; y[45] =   b; z[45] =  -a; w[45] = v;
      x[46] =  -c; y[46] =  -b; z[46] =   a; w[46] = v;
      x[47] =  -c; y[47] =  -b; z[47] =  -a; w[47] = v;
      return 48;
  }
  return 0;
}

#endif
mpqc-2.3.1/src/lib/chemistry/qc/dft/linkage.h0000644001335200001440000000503510271207436020346 0ustar  cljanssusers//
// linkage.h
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_dft_linkage_h
#define _chemistry_qc_dft_linkage_h

#include 
#include 
#include 
#include 
#include 

namespace sc {

static ForceLink dft_force_link_a_;
static ForceLink dft_force_link_b_;
static ForceLink dft_force_link_c_;
static ForceLink dft_force_link_d_;
static ForceLink dft_force_link_e_;
static ForceLink dft_force_link_f_;
static ForceLink dft_force_link_h_;
static ForceLink dft_force_link_i_;
static ForceLink dft_force_link_j_;
static ForceLink dft_force_link_k_;
static ForceLink dft_force_link_l_;
static ForceLink dft_force_link_m_;
static ForceLink dft_force_link_n_;
static ForceLink dft_force_link_o_;
static ForceLink dft_force_link_p_;
static ForceLink dft_force_link_q_;
static ForceLink dft_force_link_r_;
static ForceLink dft_force_link_s_;
static ForceLink dft_force_link_t_;
static ForceLink dft_force_link_u_;
static ForceLink dft_force_link_v_;
static ForceLink dft_force_link_w_;
static ForceLink dft_force_link_x_;
static ForceLink dft_force_link_y_;
static ForceLink dft_force_link_z_;

}

#endif
mpqc-2.3.1/src/lib/chemistry/qc/dft/tmplinst.cc0000644001335200001440000000226407452522322020746 0ustar  cljanssusers
#ifdef HAVE_CONFIG_H
#include 
#endif

#ifdef EXPLICIT_TEMPLATE_INSTANTIATION

#include 
#include 
#include 
#include 
#include 

#include 
#include 
#include 

using namespace sc;

template class GBuild;
template class GBuild;
template class LocalGBuild;
template class LocalGBuild;

///////////////////////////////////////////////////////////////////////////

template class GBuild;
template class GBuild;

template class LocalGBuild;
template class LocalGBuild;

///////////////////////////////////////////////////////////////////////////

template class GBuild;
template class GBuild;

template class LocalGBuild;
template class LocalGBuild;

#endif
mpqc-2.3.1/src/lib/chemistry/qc/dft/uks.cc0000644001335200001440000002766307461573063017720 0ustar  cljanssusers//
// uks.cc --- implementation of the unrestricted Hartree-Fock class
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 
#include 
#include 

#include 

#include 

#include 
#include 
#include 

#include 

using namespace std;
using namespace sc;

///////////////////////////////////////////////////////////////////////////
// UKS

static ClassDesc UKS_cd(
  typeid(UKS),"UKS",1,"public UnrestrictedSCF",
  0, create, create);

UKS::UKS(StateIn& s) :
  SavableState(s),
  UnrestrictedSCF(s)
{
  exc_=0;
  integrator_ << SavableState::restore_state(s);
  functional_ << SavableState::restore_state(s);
  vaxc_ = basis_matrixkit()->symmmatrix(so_dimension());
  vaxc_.restore(s);
  vbxc_ = basis_matrixkit()->symmmatrix(so_dimension());
  vbxc_.restore(s);
}

UKS::UKS(const Ref& keyval) :
  UnrestrictedSCF(keyval)
{
  exc_=0;
  integrator_ << keyval->describedclassvalue("integrator");
  if (integrator_.null()) integrator_ = new RadialAngularIntegrator();

  functional_ << keyval->describedclassvalue("functional");
  if (functional_.null()) {
    ExEnv::outn() << "ERROR: " << class_name() << ": no \"functional\" given" << endl;
    abort();
  }
}

UKS::~UKS()
{
}

void
UKS::save_data_state(StateOut& s)
{
  UnrestrictedSCF::save_data_state(s);
  SavableState::save_state(integrator_.pointer(),s);
  SavableState::save_state(functional_.pointer(),s);
  vaxc_.save(s);
  vbxc_.save(s);
}

int
UKS::value_implemented() const
{
  return 1;
}

int
UKS::gradient_implemented() const
{
  return 1;
}

double
UKS::scf_energy()
{
  RefSymmSCMatrix mva = vaxc_.copy();
  mva.scale(-1.0);
  focka_.result_noupdate().accumulate(mva);
  RefSymmSCMatrix mvb = vbxc_.copy();
  mvb.scale(-1.0);
  fockb_.result_noupdate().accumulate(mvb);
  double ehf = UnrestrictedSCF::scf_energy();
  focka_.result_noupdate().accumulate(vaxc_);
  fockb_.result_noupdate().accumulate(vbxc_);
  return ehf + exc_;
}

Ref
UKS::extrap_data()
{
  RefSymmSCMatrix *m = new RefSymmSCMatrix[4];
  m[0] = focka_.result_noupdate();
  m[1] = fockb_.result_noupdate();
  m[2] = vaxc_;
  m[3] = vbxc_;
  
  Ref data = new SymmSCMatrixNSCExtrapData(4, m);
  delete[] m;
  
  return data;
}

void
UKS::print(ostream&o) const
{
  o << indent << "Unrestricted Kohn-Sham (UKS) Parameters:" << endl;
  o << incindent;
  UnrestrictedSCF::print(o);
  o << indent << "Functional:" << endl;
  o << incindent;
  functional_->print(o);
  o << decindent;
  o << indent << "Integrator:" << endl;
  o << incindent;
  integrator_->print(o);
  o << decindent;
  o << decindent;
}

//////////////////////////////////////////////////////////////////////////////

void
UKS::two_body_energy(double &ec, double &ex)
{
  tim_enter("uks e2");
  ec = 0.0;
  ex = 0.0;
  if (local_ || local_dens_) {
    // grab the data pointers from the G and P matrices
    double *apmat;
    double *bpmat;
    tim_enter("local data");
    RefSymmSCMatrix adens = alpha_ao_density();
    RefSymmSCMatrix bdens = beta_ao_density();
    adens->scale(2.0);
    adens->scale_diagonal(0.5);
    bdens->scale(2.0);
    bdens->scale_diagonal(0.5);
    RefSymmSCMatrix aptmp = get_local_data(adens, apmat, SCF::Read);
    RefSymmSCMatrix bptmp = get_local_data(bdens, bpmat, SCF::Read);
    tim_exit("local data");

    // initialize the two electron integral classes
    Ref tbi = integral()->electron_repulsion();
    tbi->set_integral_storage(0);

    signed char * pmax = init_pmax(apmat);
  
    LocalUKSEnergyContribution lclc(apmat, bpmat, 0);
    Ref pl = integral()->petite_list();
    LocalGBuild
      gb(lclc, tbi_, pl, basis(), scf_grp_, pmax, desired_value_accuracy()/100.0);
    gb.run();

    delete[] pmax;

    ec = lclc.ec;
    ex = lclc.ex;
  }
  else {
    ExEnv::out0() << indent << "Cannot yet use anything but Local matrices\n";
    abort();
  }
  tim_exit("uks e2");
}

//////////////////////////////////////////////////////////////////////////////

void
UKS::ao_fock(double accuracy)
{
  Ref pl = integral()->petite_list(basis());
  
  // calculate G.  First transform diff_densa_ to the AO basis, then
  // scale the off-diagonal elements by 2.0
  RefSymmSCMatrix dda = diff_densa_;
  diff_densa_ = pl->to_AO_basis(dda);
  diff_densa_->scale(2.0);
  diff_densa_->scale_diagonal(0.5);

  RefSymmSCMatrix ddb = diff_densb_;
  diff_densb_ = pl->to_AO_basis(ddb);
  diff_densb_->scale(2.0);
  diff_densb_->scale_diagonal(0.5);

  // now try to figure out the matrix specialization we're dealing with
  // if we're using Local matrices, then there's just one subblock, or
  // see if we can convert G and P to local matrices
  if (local_ || local_dens_) {
    double *gmat, *gmato, *pmat, *pmato;
    
    // grab the data pointers from the G and P matrices
    RefSymmSCMatrix gtmp = get_local_data(gmata_, gmat, SCF::Accum);
    RefSymmSCMatrix ptmp = get_local_data(diff_densa_, pmat, SCF::Read);
    RefSymmSCMatrix gotmp = get_local_data(gmatb_, gmato, SCF::Accum);
    RefSymmSCMatrix potmp = get_local_data(diff_densb_, pmato, SCF::Read);

    signed char * pmax = init_pmax(pmat);
  
//      LocalUKSContribution lclc(gmat, pmat, gmato, pmato, functional_->a0());
//      LocalGBuild
//        gb(lclc, tbi_, pl, basis(), scf_grp_, pmax, desired_value_accuracy()/100.0);
//      gb.run();
    int i;
    int nthread = threadgrp_->nthread();
    LocalGBuild **gblds =
      new LocalGBuild*[nthread];
    LocalUKSContribution **conts = new LocalUKSContribution*[nthread];
    
    double **gmats = new double*[nthread];
    gmats[0] = gmat;
    double **gmatos = new double*[nthread];
    gmatos[0] = gmato;
    
    Ref bs = basis();
    int ntri = i_offset(bs->nbasis());

    double gmat_accuracy = accuracy;
    if (min_orthog_res() < 1.0) { gmat_accuracy *= min_orthog_res(); }

    for (i=0; i < nthread; i++) {
      if (i) {
        gmats[i] = new double[ntri];
        memset(gmats[i], 0, sizeof(double)*ntri);
        gmatos[i] = new double[ntri];
        memset(gmatos[i], 0, sizeof(double)*ntri);
      }
      conts[i] = new LocalUKSContribution(gmats[i], pmat, gmatos[i], pmato,
                                          functional_->a0());
      gblds[i] = new LocalGBuild(*conts[i], tbis_[i],
        pl, bs, scf_grp_, pmax, gmat_accuracy, nthread, i
        );

      threadgrp_->add_thread(i, gblds[i]);
    }

    tim_enter("start thread");
    if (threadgrp_->start_threads() < 0) {
      ExEnv::err0() << indent
           << "UKS: error starting threads" << endl;
      abort();
    }
    tim_exit("start thread");

    tim_enter("stop thread");
    if (threadgrp_->wait_threads() < 0) {
      ExEnv::err0() << indent
           << "UKS: error waiting for threads" << endl;
      abort();
    }
    tim_exit("stop thread");
      
    double tnint=0;
    for (i=0; i < nthread; i++) {
      tnint += gblds[i]->tnint;

      if (i) {
        for (int j=0; j < ntri; j++) {
          gmat[j] += gmats[i][j];
          gmato[j] += gmatos[i][j];
        }
        delete[] gmats[i];
        delete[] gmatos[i];
      }

      delete gblds[i];
      delete conts[i];
    }

    delete[] gmats;
    delete[] gmatos;
    delete[] gblds;
    delete[] conts;

    delete[] pmax;

    scf_grp_->sum(&tnint, 1, 0, 0);
    ExEnv::out0() << indent << scprintf("%20.0f integrals\n", tnint);
    
    // if we're running on multiple processors, then sum the G matrices
    if (scf_grp_->n() > 1) {
      scf_grp_->sum(gmat, i_offset(basis()->nbasis()));
      scf_grp_->sum(gmato, i_offset(basis()->nbasis()));
    }
    
    // if we're running on multiple processors, or we don't have local
    // matrices, then accumulate gtmp back into G
    if (!local_ || scf_grp_->n() > 1) {
      gmata_->convert_accumulate(gtmp);
      gmatb_->convert_accumulate(gotmp);
    }
  }

  // for now quit
  else {
    ExEnv::out0() << indent << "Cannot yet use anything but Local matrices\n";
    abort();
  }
  
  diff_densa_ = pl->to_AO_basis(densa_);
  diff_densb_ = pl->to_AO_basis(densb_);
  integrator_->set_compute_potential_integrals(1);
  integrator_->set_accuracy(accuracy);
  integrator_->integrate(functional_, diff_densa_, diff_densb_);
  exc_ = integrator_->value();
  RefSymmSCMatrix vxa = gmata_.clone();
  RefSymmSCMatrix vxb = gmatb_.clone();
  vxa->assign((double*)integrator_->alpha_vmat());
  vxb->assign((double*)integrator_->beta_vmat());
  vxa = pl->to_SO_basis(vxa);
  vxb = pl->to_SO_basis(vxb);
  vaxc_ = vxa;
  vbxc_ = vxb;

  // get rid of AO delta P
  diff_densa_ = dda;
  dda = diff_densa_.clone();

  diff_densb_ = ddb;
  ddb = diff_densb_.clone();

  // now symmetrize the skeleton G matrix, placing the result in dda
  RefSymmSCMatrix skel_gmat = gmata_.copy();
  skel_gmat.scale(1.0/(double)pl->order());
  pl->symmetrize(skel_gmat,dda);

  skel_gmat = gmatb_.copy();
  skel_gmat.scale(1.0/(double)pl->order());
  pl->symmetrize(skel_gmat,ddb);
  
  // Fa = H+Ga
  focka_.result_noupdate().assign(hcore_);
  focka_.result_noupdate().accumulate(dda);
  focka_.result_noupdate().accumulate(vaxc_);

  // Fb = H+Gb
  fockb_.result_noupdate().assign(hcore_);
  fockb_.result_noupdate().accumulate(ddb);
  fockb_.result_noupdate().accumulate(vbxc_);

  dda.assign(0.0);
  accumddh_->accum(dda);
  focka_.result_noupdate().accumulate(dda);
  fockb_.result_noupdate().accumulate(dda);

  focka_.computed()=1;
  fockb_.computed()=1;
}

/////////////////////////////////////////////////////////////////////////////

void
UKS::two_body_deriv(double * tbgrad)
{
  tim_enter("grad");

  int natom3 = 3*molecule()->natom();

  tim_enter("two-body");
  double *hfgrad = new double[natom3];
  memset(hfgrad,0,sizeof(double)*natom3);
  two_body_deriv_hf(hfgrad,functional_->a0());
  //print_natom_3(hfgrad, "Two-body contribution to DFT gradient");
  tim_exit("two-body");

  double *dftgrad = new double[natom3];
  memset(dftgrad,0,sizeof(double)*natom3);
  RefSymmSCMatrix ao_dens_a = alpha_ao_density();
  RefSymmSCMatrix ao_dens_b = beta_ao_density();
  integrator_->init(this);
  integrator_->set_compute_potential_integrals(0);
  integrator_->set_accuracy(desired_gradient_accuracy());
  integrator_->integrate(functional_, ao_dens_a, ao_dens_b, dftgrad);
  integrator_->done();
  //print_natom_3(dftgrad, "E-X contribution to DFT gradient");

  scf_grp_->sum(dftgrad, natom3);

  for (int i=0; iinit(this);
  UnrestrictedSCF::init_vector();
}

void
UKS::done_vector()
{
  integrator_->done();
  UnrestrictedSCF::done_vector();
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
�����������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/dft/uks.h�����������������������������������������������������������0000644�0013352�0000144�00000005133�10161342722�017531� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// uks.h --- definition of the unrestricted Kohn-Sham class
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_scf_uks_h
#define _chemistry_qc_scf_uks_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 
#include 

namespace sc {

// //////////////////////////////////////////////////////////////////////////

/**
   This provides a Kohn-Sham implementation for unrestricted-orbital
   open-shell systems.
 */
class UKS: public UnrestrictedSCF {
  protected:
    Ref integrator_;
    Ref functional_;
    RefSymmSCMatrix vaxc_;
    RefSymmSCMatrix vbxc_;

  public:
    UKS(StateIn&);
    /**
       This KeyVal constructor reads the following keywords:
        


       
integrator
Specifies the DenIntegrator that will be
       used to integrate the density functional.  The default is
       RadialAngularIntegrator.

       
functional
Specifies the DenFunctional that will be
       used to compute the exchange/correlation contribution.  This is no
       default.

       

    */
    UKS(const Ref&);
    ~UKS();

    void save_data_state(StateOut&);

    void print(std::ostream&o=ExEnv::out0()) const;

    void two_body_energy(double &ec, double &ex);

    int value_implemented() const;
    int gradient_implemented() const;

  protected:
    double exc_;
    
    void ao_fock(double accuracy);
    double scf_energy();
    Ref extrap_data();
    void two_body_deriv(double*);

    void init_vector();
    void done_vector();
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/dft/ukstmpl.h0000644001335200001440000000436607452522322020442 0ustar  cljanssusers
namespace sc {

class LocalUKSContribution {
  private:
    double * const gmata;
    double * const gmatb;
    double * const pmata;
    double * const pmatb;
    double a0;

  public:
    LocalUKSContribution(double *ga, double *pa, double *gb, double *pb,
                         double a) :
      gmata(ga), gmatb(gb), pmata(pa), pmatb(pb), a0(a) {}
    ~LocalUKSContribution() {}

    void set_bound(double, double) {}

    inline void cont1(int ij, int kl, double val) {
      gmata[ij] += val*(pmata[kl]+pmatb[kl]);
      gmata[kl] += val*(pmata[ij]+pmatb[ij]);

      gmatb[ij] += val*(pmata[kl]+pmatb[kl]);
      gmatb[kl] += val*(pmata[ij]+pmatb[ij]);
    }
    
    inline void cont2(int ij, int kl, double val) {
      val *= a0*0.5;
      gmata[ij] -= val*pmata[kl];
      gmata[kl] -= val*pmata[ij];

      gmatb[ij] -= val*pmatb[kl];
      gmatb[kl] -= val*pmatb[ij];
    }
    
    inline void cont3(int ij, int kl, double val) {
      val *= a0;
      gmata[ij] -= val*pmata[kl];
      gmata[kl] -= val*pmata[ij];

      gmatb[ij] -= val*pmatb[kl];
      gmatb[kl] -= val*pmatb[ij];
    }
    
    inline void cont4(int ij, int kl, double val) {
      cont1(ij,kl,val);
      cont2(ij,kl,val);
    }
    
    inline void cont5(int ij, int kl, double val) {
      cont1(ij,kl,val);
      cont3(ij,kl,val);
    }
};

class LocalUKSEnergyContribution {
  private:
    double * const pmata;
    double * const pmatb;
    double a0;

  public:
    double ec;
    double ex;
    
    LocalUKSEnergyContribution(double *a, double *b, double an) :
      pmata(a), pmatb(b), a0(an) {
      ec=ex=0;
    }

    ~LocalUKSEnergyContribution() {}

    void set_bound(double, double) {}

    inline void cont1(int ij, int kl, double val) {
      ec += val*(pmata[ij]+pmatb[ij])*(pmata[kl]+pmatb[kl]);
    }
    
    inline void cont2(int ij, int kl, double val) {
      ex -= a0*0.5*val*(pmata[ij]*pmata[kl]+pmatb[ij]*pmatb[kl]);
    }
    
    inline void cont3(int ij, int kl, double val) {
      ex -= a0*val*(pmata[ij]*pmata[kl]+pmatb[ij]*pmatb[kl]);
    }
    
    inline void cont4(int ij, int kl, double val) {
      cont1(ij,kl,val);
      cont2(ij,kl,val);
    }
    
    inline void cont5(int ij, int kl, double val) {
      cont1(ij,kl,val);
      cont3(ij,kl,val);
    }
};

}
mpqc-2.3.1/src/lib/chemistry/qc/intcca/0000755001335200001440000000000010410320740017231 5ustar  cljanssusersmpqc-2.3.1/src/lib/chemistry/qc/intcca/Makefile0000644001335200001440000000444010240211212020665 0ustar  cljanssusers#
# Makefile
#
# Copyright (C) 1996 Limit Point Systems, Inc.
#
# Author: Curtis Janssen 
# Maintainer: LPS
#
# This file is part of the SC Toolkit.
#
# The SC Toolkit is free software; you can redistribute it and/or modify
# it under the terms of the GNU Library General Public License as published by
# the Free Software Foundation; either version 2, or (at your option)
# any later version.
#
# The SC Toolkit is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
# GNU Library General Public License for more details.
#
# You should have received a copy of the GNU Library General Public License
# along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
# the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
#
# The U.S. Government is granted a limited license as per AL 91-7.
#

TOPDIR=../../../../..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif

include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile
ifeq ($(HAVE_LIBINT),yes)
  DEFINES += -DHAVE_CINTS
endif
ifeq ($(INTV3_ORDER),yes)
  DEFINES += -DINTV3_ORDER
endif

TARGET_TO_MAKE = libSCintcca
BIN_OR_LIB = LIB

DEFINES += -DDMALLOC

CXXSRC = int1e.cc int2e.cc obintcca.cc tbintcca.cc intcca.cc

INC = int1e.h int2e.h obintcca.h tbintcca.h intcca.h cartit.h tform.h

CPPFLAGS += -I../../cca
LTLINKLIBOPTS += -L$(CCAFE_LIB) -R$(CCAFE_LIB) -lccafeCore \
  -L$(BABEL_LIB) -R$(BABEL_LIB) -lsidl \
  -L$(CCA_CHEM_LIB) -R$(CCA_CHEM_LIB) -lccachem_cxx_client -lccachem_cxx_server

LIBSRC = $(CXXSRC) $(CSRC) $(XCSRC)
LIBOBJ = $(LIBSRC:%.c=%.$(OBJSUF))
LIBOBJ := $(LIBOBJ:%.cc=%.$(OBJSUF))

DISTFILES = $(INC) Makefile

DEPENDINCLUDE = $(INC) $(GENINC) $(SGENINC)

#############################################################

default:: $(DEPENDINCLUDE)
interface:: $(DEPENDINCLUDE)

include $(SRCDIR)/$(TOPDIR)/lib/GlobalRules

targetclean::

$(TESTOBJ:.$(OBJSUF)=.d) $(LIBOBJ:.$(OBJSUF)=.d): $(DEPENDINCLUDE)
ifneq ($(DODEPEND),no)
include $(LIBOBJ:.$(OBJSUF)=.d) $(TESTOBJ:.$(OBJSUF)=.d)
endif

#############################################################

# need babel headers generated
ifneq ($(DODEPEND),no)
include ../../cca/.babel-stamp
endif
../../cca/.babel-stamp:
	cd ../../cca; $(MAKE) .babel-stamp
mpqc-2.3.1/src/lib/chemistry/qc/intcca/LIBS.h0000644001335200001440000000026710202726440020146 0ustar  cljanssuserslibSCintcca.LIBSUF
#include 
#include 
#include 
#include 
#include 
mpqc-2.3.1/src/lib/chemistry/qc/intcca/cartit.h0000644001335200001440000000431110232240330020665 0ustar  cljanssusers//
// cartit.h
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_cints_cartit_h
#define _chemistry_qc_cints_cartit_h

#include 

namespace sc {

class CartesianIterCCA : public CartesianIter {
  int *avec, *bvec, *cvec;

  public:
    CartesianIterCCA(int l) : CartesianIter(l) {}

    void start() {
      bfn_=b_=c_=0;
      a_=l_;
    }

    void next() {
      if (c_ < l_ - a_) {
	b_--;
	c_++;
      }
      else {
	a_--;
	c_ = 0;
	b_ = l_ - a_;
      }
      bfn_++;
    }
    
    operator int() {
      return (a_ >= 0);
    }
};

class RedundantCartesianIterCCA : public RedundantCartesianIter {
  public:
    RedundantCartesianIterCCA(int l) : RedundantCartesianIter(l) {}

    int bfn() {
      int i = a();
      int am = l();
      if (am == i)
	return 0;
      else {
	int j = b();
	int c = am - i;
	return ((((c+1)*c)>>1)+c-j);
      }
    }
};

class RedundantCartesianSubIterCCA : public RedundantCartesianSubIter {
  public:
    RedundantCartesianSubIterCCA(int l) : RedundantCartesianSubIter(l) {}

    int bfn() {
      int i = a();
      int am = l();
      if (am == i)
	return 0;
      else {
	int j = b();
	int c = am - i;
	return ((((c+1)*c)>>1)+c-j);
      }
    }
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/intcca/int1e.cc0000644001335200001440000001666010305417502020577 0ustar  cljanssusers//
// int1e.cc
//
// Copyright (C) 2004 Sandia National Laboratories.
//
// Author: Joseph Kenny 
// Maintainer: Joseph Kenny
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#include 
#include 
#include 

using namespace std;
using namespace sc;
using namespace Chemistry;
using namespace Chemistry::QC::GaussianBasis;

Int1eCCA::Int1eCCA(Integral *integral,
		   const Ref&b1,
		   const Ref&b2,
		   int order, IntegralEvaluatorFactory eval_factory, 
                   std::string int_type, bool use_opaque):
  bs1_(b1), bs2_(b2),
  overlap_ptr_(0), kinetic_ptr_(0),
  nuclear_ptr_(0), hcore_ptr_(0),
  integral_(integral), eval_factory_(eval_factory), use_opaque_(use_opaque)
{

  int scratchsize=0,nshell2;
  
  /* The efield routines look like derivatives so bump up order if
   * it is zero to allow efield integrals to be computed.
   */
  if (order == 0) order = 1;

  nshell2 = bs1_->max_ncartesian_in_shell()*bs2_->max_ncartesian_in_shell();

  if (order == 0) 
    scratchsize = nshell2;
  else if (order == 1) 
    scratchsize = nshell2*3;
  else
    throw InputError("invalid derivative level",
                     __FILE__,__LINE__);

  if( !use_opaque_ )
    buff_ = new double[scratchsize];

  // create cca basis sets
  cca_bs1_ = GaussianBasis_Molecular::_create();
  cca_bs1_.initialize( bs1_.pointer(), bs1_->name() );
  if( bs1_.pointer() != bs2_.pointer() ) {
    cca_bs2_ = GaussianBasis_Molecular::_create();
    cca_bs2_.initialize( bs2_.pointer(), bs2_->name() );
  }
  else
    cca_bs2_ = cca_bs1_;

  cca_dc_ = Chemistry_QC_GaussianBasis_DerivCenters::_create();

  if( int_type == "overlap" ) {
    overlap_ = eval_factory_.get_integral_evaluator2( "overlap", 0, 
                                                      cca_bs1_, cca_bs2_ );
    overlap_ptr_ = &overlap_;
    if( use_opaque_ )
      buff_ = static_cast( overlap_ptr_->get_buffer() );
  }

  else if( int_type == "overlap_1der" ) {
    overlap_1der_ = eval_factory_.get_integral_evaluator2( "overlap", 1,
                                                           cca_bs1_, cca_bs2_ );
    overlap_1der_ptr_ = &overlap_1der_;
    if( use_opaque_ )
      buff_ = static_cast( overlap_1der_ptr_->get_buffer() );
  }

  else if( int_type == "kinetic" ) {
    kinetic_ = eval_factory_.get_integral_evaluator2( "kinetic", 0,
                                                      cca_bs1_, cca_bs2_ );
    kinetic_ptr_ = &kinetic_;
    if( use_opaque_ )
      buff_ = static_cast( kinetic_ptr_->get_buffer() );
  }

  else if( int_type == "kinetic_1der" ) {
    kinetic_1der_ = eval_factory_.get_integral_evaluator2( "kinetic", 1,
                                                           cca_bs1_, cca_bs2_ );
    kinetic_1der_ptr_ = &kinetic_1der_;
    if( use_opaque_ )
      buff_ = static_cast( kinetic_1der_ptr_->get_buffer() );
  }

  else if( int_type == "nuclear" ) {
    nuclear_ = eval_factory_.get_integral_evaluator2( "potential", 0,
                                                      cca_bs1_, cca_bs2_ );
    nuclear_ptr_ = &nuclear_;
    if( use_opaque_ )
      buff_ = static_cast( nuclear_ptr_->get_buffer() );
  }

  else if( int_type == "nuclear_1der" ) {
    nuclear_1der_ = eval_factory_.get_integral_evaluator2( "potential", 1,
                                                           cca_bs1_, cca_bs2_ );
    nuclear_1der_ptr_ = &nuclear_1der_;
    if( use_opaque_ )
      buff_ = static_cast( nuclear_1der_ptr_->get_buffer() );
  }

  else if( int_type == "hcore" ) {
    hcore_ = eval_factory_.get_integral_evaluator2( "1eham", 0,
                                                    cca_bs1_, cca_bs2_ );
    hcore_ptr_ = &hcore_;
    if( use_opaque_ )
      buff_ = static_cast( hcore_ptr_->get_buffer() );
  }

  else if( int_type == "hcore_1der" ) {
    hcore_1der_ = eval_factory_.get_integral_evaluator2( "1eham", 1,
                                                         cca_bs1_, cca_bs2_ );
    hcore_1der_ptr_ = &hcore_1der_;
    if( use_opaque_ )
      buff_ = static_cast( hcore_1der_ptr_->get_buffer() );
  }

}

Int1eCCA::~Int1eCCA()
{
}

void
Int1eCCA::overlap( int ish, int jsh )
{
  cca_dc_.clear();
  if( use_opaque_ )
    overlap_ptr_->compute( ish, jsh, 0, cca_dc_ );
  else {
    sidl_buffer_ = overlap_ptr_->compute_array( ish, jsh, 0, cca_dc_ ); 
    copy_buffer();
  }
}  

void
Int1eCCA::overlap_1der(int ish, int jsh,
                       Chemistry_QC_GaussianBasis_DerivCenters &dc)
{
  if( use_opaque_ ) 
    overlap_1der_ptr_->compute( ish, jsh, 1, dc );
  else {
    sidl_buffer_ = overlap_1der_ptr_->compute_array( ish, jsh, 1, dc );
    copy_buffer();
  }
}

void
Int1eCCA::kinetic( int ish, int jsh )
{
  cca_dc_.clear();
  if( use_opaque_ )
    kinetic_ptr_->compute( ish, jsh, 0, cca_dc_ );
  else {
    sidl_buffer_ = kinetic_ptr_->compute_array( ish, jsh, 0, cca_dc_ ); 
    copy_buffer();
  }
}

void
Int1eCCA::kinetic_1der(int ish, int jsh,
                       Chemistry_QC_GaussianBasis_DerivCenters &dc)
{
  if( use_opaque_ )
    kinetic_1der_ptr_->compute( ish, jsh, 1, dc );
  else {
    sidl_buffer_ = kinetic_1der_ptr_->compute_array( ish, jsh, 1, dc );
    copy_buffer();
  }
}


void
Int1eCCA::nuclear( int ish, int jsh )
{
  cca_dc_.clear();
  if( use_opaque_ )
    nuclear_ptr_->compute( ish, jsh, 0, cca_dc_ );
  else {
    sidl_buffer_ = nuclear_ptr_->compute_array( ish, jsh, 0, cca_dc_ ); 
    copy_buffer();
  }
}

void
Int1eCCA::nuclear_1der(int ish, int jsh,
                       Chemistry_QC_GaussianBasis_DerivCenters &dc)
{
  if( use_opaque_ )
    nuclear_1der_ptr_->compute( ish, jsh, 1, dc );
  else {
    sidl_buffer_ = nuclear_1der_ptr_->compute_array( ish, jsh, 1, dc );
    copy_buffer();
  }
}

void
Int1eCCA::hcore( int ish, int jsh )
{
  cca_dc_.clear();
  if( use_opaque_ )
    hcore_ptr_->compute( ish, jsh, 0, cca_dc_ );
  else {
    sidl_buffer_ = hcore_ptr_->compute_array( ish, jsh, 0, cca_dc_ ); 
    copy_buffer();
  }
}

void
Int1eCCA::hcore_1der(int ish, int jsh,
                     Chemistry_QC_GaussianBasis_DerivCenters &dc)
{
  if( use_opaque_ )
    hcore_1der_ptr_->compute( ish, jsh, 1, dc );
  else {
    sidl_buffer_ = hcore_1der_ptr_->compute_array( ish, jsh, 1, dc );
    copy_buffer();
  }
}

void 
Int1eCCA::copy_buffer() 
{
  int sidl_size = 1 + sidl_buffer_.upper(0) - sidl_buffer_.lower(0);
  for(int i=0; i
// Maintainer: JPK
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma interface
#endif

#ifndef _chemistry_qc_intcca_int1e_h
#define _chemistry_qc_intcca_int1e_h

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace Chemistry;
using namespace Chemistry::QC::GaussianBasis;
using namespace MPQC;
namespace sc {

class Integral;

/** Int1eCCA adapts CCA integrals components for use within SC.  It is
    used by OneBodyIntCCA and OneBodyDerivIntCCA to implement the 
    IntegralCCA class. */
class Int1eCCA: public RefCount {

  private:
    IntegralEvaluatorFactory eval_factory_;
    Ref bs1_;
    Ref bs2_;
    GaussianBasis_Molecular cca_bs1_;
    GaussianBasis_Molecular cca_bs2_;
    sidl::array sidl_buffer_;
    double *buff_;
    bool use_opaque_;
    void copy_buffer();
    IntegralEvaluator2 overlap_;
    IntegralEvaluator2 overlap_1der_;
    IntegralEvaluator2 kinetic_;
    IntegralEvaluator2 kinetic_1der_;
    IntegralEvaluator2 nuclear_;
    IntegralEvaluator2 nuclear_1der_;
    IntegralEvaluator2 hcore_;
    IntegralEvaluator2 hcore_1der_;
    IntegralEvaluator2 *overlap_ptr_;
    IntegralEvaluator2 *overlap_1der_ptr_;
    IntegralEvaluator2 *kinetic_ptr_;
    IntegralEvaluator2 *kinetic_1der_ptr_;
    IntegralEvaluator2 *nuclear_ptr_;
    IntegralEvaluator2 *nuclear_1der_ptr_;
    IntegralEvaluator2 *hcore_ptr_;
    IntegralEvaluator2 *hcore_1der_ptr_;
    Chemistry_QC_GaussianBasis_DerivCenters cca_dc_;

  protected:
    Integral *integral_;

  public:
    Int1eCCA(Integral *integral,
             const Ref&b1,
	     const Ref&b2,
	     int order, IntegralEvaluatorFactory, std::string, bool);
    ~Int1eCCA();

    double *buffer() { return buff_; }
    void overlap(int ish, int jsh);
    void overlap_1der(int ish, int jsh, 
                      Chemistry_QC_GaussianBasis_DerivCenters &dc);
    void kinetic(int ish, int jsh);
    void kinetic_1der(int ish, int jsh, 
                      Chemistry_QC_GaussianBasis_DerivCenters &dc);
    void nuclear(int ish, int jsh);
    void nuclear_1der(int ish, int jsh,
                      Chemistry_QC_GaussianBasis_DerivCenters &dc);
    void hcore(int ish, int jsh);
    void hcore_1der(int ish, int jsh,
                    Chemistry_QC_GaussianBasis_DerivCenters &dc);
};

}

#endif

// Local Variables:
// mode: c++
// End:
mpqc-2.3.1/src/lib/chemistry/qc/intcca/int2e.cc0000644001335200001440000002557710305417502020607 0ustar  cljanssusers//
// int2e.cc
//
// Copyright (C) 2004 Sandia National Laboratories.
//
// Author: Joseph Kenny 
// Maintainer: Joseph Kenny
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#include 
#include 
#include 

using namespace std;
using namespace sc;
using namespace MPQC;
using namespace Chemistry;
using namespace Chemistry::QC::GaussianBasis;

Int2eCCA::Int2eCCA(Integral *integral,
		   const Ref&b1,
		   const Ref&b2,
		   const Ref&b3,
		   const Ref&b4,
		   int order, size_t storage,
		   IntegralEvaluatorFactory eval_factory, 
                   bool use_opaque, string eval_type ):
  bs1_(b1), bs2_(b2), bs3_(b3), bs4_(b4),
  erep_ptr_(0), integral_(integral), eval_factory_(eval_factory),
  use_opaque_(use_opaque), buffer_(0)
{

  /* Allocate storage for the integral buffer. */
  int maxsize = bs1_->max_ncartesian_in_shell()
                *bs2_->max_ncartesian_in_shell()
                *bs3_->max_ncartesian_in_shell()
                *bs4_->max_ncartesian_in_shell();
  if( order == 1 )
    maxsize *= 9;
  else if( order != 0 )
    throw FeatureNotImplemented("only first order derivatives are available",
                                __FILE__,__LINE__);
  if( !use_opaque ) buffer_ = new double[maxsize];

  cca_bs1_ = GaussianBasis_Molecular::_create();
  cca_bs2_ = GaussianBasis_Molecular::_create();
  cca_bs3_ = GaussianBasis_Molecular::_create();
  cca_bs4_ = GaussianBasis_Molecular::_create();
  cca_bs1_.initialize( bs1_.pointer(), bs1_->name() );
  cca_bs2_.initialize( bs2_.pointer(), bs2_->name() );
  cca_bs3_.initialize( bs3_.pointer(), bs3_->name() );
  cca_bs4_.initialize( bs4_.pointer(), bs4_->name() );

  cca_dc_ = Chemistry_QC_GaussianBasis_DerivCenters::_create();
 
  if( eval_type == "eri" ) {
    erep_ = eval_factory_.get_integral_evaluator4( "eri2", 0,
                                                   cca_bs1_, cca_bs2_, 
                                                   cca_bs3_, cca_bs4_ );
    erep_ptr_ = &erep_;
    if( use_opaque_ )
      buffer_ = static_cast( erep_ptr_->get_buffer() );
  }
  else if( eval_type == "eri_1der") {
    erep_1der_ = eval_factory_.get_integral_evaluator4( "eri2", 1,
                                                        cca_bs1_, cca_bs2_,
                                                        cca_bs3_, cca_bs4_ );
    erep_1der_ptr_ = &erep_1der_;
    if( use_opaque_ )
      buffer_ = static_cast( erep_1der_ptr_->get_buffer() );
  }
  else {
    std::cerr << "integral type: " << eval_type << std::endl;
    throw InputError("unrecognized integral type",
                     __FILE__,__LINE__);
  }
  if (!buffer_)
    throw ProgrammingError("buffer not assigned",
                           __FILE__,__LINE__);
}

void
Int2eCCA::compute_erep( int is, int js, int ks, int ls )
{
  cca_dc_.clear();
  if( use_opaque_ )
    erep_ptr_->compute( is, js, ks, ls, 0, cca_dc_ );
  else {   
    sidl_buffer_ = erep_ptr_->compute_array( is, js, ks, ls, 0, cca_dc_ );
    int nelem = bs1_->shell(is).nfunction() * bs2_->shell(js).nfunction() *
                bs3_->shell(ks).nfunction() * bs4_->shell(ls).nfunction();
    copy_buffer(nelem);
  }

  if(!redundant_) {
    remove_redundant(is,js,ks,ls);
  }
}  

void
Int2eCCA::compute_erep_1der( int is, int js, int ks, int ls, 
                             Chemistry::QC::GaussianBasis::DerivCenters &dc )
{

  if( use_opaque_ )
    erep_1der_ptr_->compute( is, js, ks, ls, 1, dc );
  else {
    sidl_buffer_ = erep_ptr_->compute_array( is, js, ks, ls, 1, dc );
    int nelem = bs1_->shell(is).nfunction() * bs2_->shell(js).nfunction() *
                bs3_->shell(ks).nfunction() * bs4_->shell(ls).nfunction();
    copy_buffer(nelem);
  }

  if(!redundant_) {
    remove_redundant(is,js,ks,ls);
  }
}

void 
Int2eCCA::copy_buffer( int n ) 
{
  for( int i=0; infunction();
  int nbf2 = int_shell2->nfunction();
  int nbf3 = int_shell3->nfunction();
  int nbf4 = int_shell4->nfunction();

  double *redundant_ptr = source;
  double *nonredundant_ptr = target;

  int nbf34 = nbf3*nbf4;
  for (i=0; ishell(sh1));
  GaussianShell* int_shell2(&bs2_->shell(sh2));
  GaussianShell* int_shell3(&bs3_->shell(sh3));
  GaussianShell* int_shell4(&bs4_->shell(sh4));

  bool need_unique_ints_only = false;
  int e12,e34,e13e24;
  e12 = 0;
  if (int_shell1 == int_shell2 && int_shell1->nfunction()>1)
    e12 = 1;
  e34 = 0;
  if (int_shell3 == int_shell4 && int_shell3->nfunction()>1)
    e34 = 1;
  e13e24 = 0;
  if (int_shell1 == int_shell3 && int_shell2 ==
      int_shell4 && int_shell1->nfunction()*int_shell2->nfunction()>1)
    e13e24 = 1;

  if ( e12 || e34 || e13e24 )
    need_unique_ints_only = true;

  if (need_unique_ints_only) {
    std::cout.flush();
    get_nonredundant_ints_( buffer_, buffer_, e13e24, e12, e34,
                            int_shell1, int_shell2, int_shell3, int_shell4 );
  }
}

#else

/////////////////////////////////////////////////////////////////////////////
// Code for removing redundant integrals
// copied liberally from intV3 

static int
shell_offset(Ref cs, int off)
{
  return off + cs->nshell();
}

#define INT_MAX1(n1) ((n1)-1)
#define INT_MAX2(e12,i,n2) ((e12)?(i):((n2)-1))
#define INT_MAX3(e13e24,i,n3) ((e13e24)?(i):((n3)-1))
#define INT_MAX4(e13e24,e34,i,j,k,n4) \
  ((e34)?(((e13e24)&&((k)==(i)))?(j):(k)) \
        :((e13e24)&&((k)==(i)))?(j):(n4)-1)

void
nonredundant_erep(double *buffer, int e12, int e34, int e13e24,
		  int n1, int n2, int n3, int n4,
		  int *red_off, int *nonred_off)
{
  int nonredundant_index;
  int i,j,k,l;
  
  double *redundant_ptr = &buffer[*red_off];
  double *nonredundant_ptr = &buffer[*nonred_off];
  
  nonredundant_index = 0;
  int n34 = n3*n4;
  for (i=0; ishell(sh1);
  GaussianShell* int_shell2;
  if (!int_unit2) int_shell2 = &bs2_->shell(sh2);
  else int_shell2 = int_unit_shell;
  GaussianShell* int_shell3 = &bs3_->shell(sh3);
  GaussianShell* int_shell4;
  if (!int_unit4) int_shell4 = &bs4_->shell(sh4);
  else int_shell4 = int_unit_shell;
  
  int redundant_offset = 0;
  int nonredundant_offset = 0;

  if ((osh1 == osh4)&&(osh2 == osh3)&&(osh1 != osh2)) {
    throw ProgrammingError("nonredundant integrals cannot be generated",
                           __FILE__,__LINE__);
  }

  int e12 = (int_unit2?0:(osh1 == osh2));
  int e13e24 = ((osh1 == osh3)
		&& ((int_unit2 && int_unit4)
		    || ((int_unit2||int_unit4)?0:(osh2 == osh4))));
  int e34 = (int_unit4?0:(osh3 == osh4));
  if (e12||e34||e13e24) {
    nonredundant_erep(buffer_,e12,e34,e13e24,
		      int_shell1->nfunction(),
		      int_shell2->nfunction(),
		      int_shell3->nfunction(),
		      int_shell4->nfunction(),
		      &redundant_offset,
		      &nonredundant_offset);
  }
}

#endif

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// End:
mpqc-2.3.1/src/lib/chemistry/qc/intcca/int2e.h0000644001335200001440000000631610305417502020437 0ustar  cljanssusers//
// int1e.h
//
// Copyright (C) 2004 Sandia National Laboratories.
//
// Author: Joseph Kenny 
// Maintainer: JPK
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma interface
#endif

#ifndef _chemistry_qc_intcca_int2e_h
#define _chemistry_qc_intcca_int2e_h

#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace MPQC;
using namespace Chemistry;
using namespace Chemistry::QC::GaussianBasis;

namespace sc {

class Integral;

/** Int2eCCA adapts CCA integrals components for use within SC.  It is
    used by TwoBodyIntCCA and TwoBodyDerivIntCCA to implement the 
    IntegralCCA class. */
class Int2eCCA: public RefCount {

  private:
    IntegralEvaluatorFactory eval_factory_;
    Ref bs1_;
    Ref bs2_;
    Ref bs3_;
    Ref bs4_;
    GaussianBasis_Molecular cca_bs1_;
    GaussianBasis_Molecular cca_bs2_;
    GaussianBasis_Molecular cca_bs3_;
    GaussianBasis_Molecular cca_bs4_;
    sidl::array sidl_buffer_;
    double *buffer_;
    bool use_opaque_;
    void copy_buffer(int);
    IntegralEvaluator4 erep_;
    IntegralEvaluator4 erep_1der_;
    IntegralEvaluator4 *erep_ptr_;
    IntegralEvaluator4 *erep_1der_ptr_;
    Chemistry_QC_GaussianBasis_DerivCenters cca_dc_;
    int redundant_;
    void remove_redundant(int,int,int,int);

  protected:
    Integral *integral_;

  public:
    Int2eCCA(Integral *integral,
             const Ref&b1,
             const Ref&b2,
             const Ref&b3,
             const Ref&b4,
             int order, size_t storage, IntegralEvaluatorFactory, 
             bool, string );
    ~Int2eCCA() {};
    double *buffer() { return buffer_; }
    void compute_erep( int is, int js, int ks, int ls );
    void compute_erep_1der( int is, int js, int ks, int ls,
                            Chemistry::QC::GaussianBasis::DerivCenters &dc);
    int redundant() const { return redundant_; }
    void set_redundant(int i) { redundant_ = i; }

};

}

#endif

// Local Variables:
// mode: c++
// End:
mpqc-2.3.1/src/lib/chemistry/qc/intcca/intcca.cc0000644001335200001440000003124410263260676021026 0ustar  cljanssusers//
// intcca.cc
//
// Copyright (C) 2004 Sandia National Laboratories
//
// Author: Joe Kenny 
// Maintainer: Joe Kenny
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#ifdef INTV3_ORDER
  #include 
  #include 
#else
  #include 
  #include 
#endif

using namespace std;
using namespace sc;
using namespace Chemistry::QC::GaussianBasis;

static ClassDesc IntegralCCA_cd(
  typeid(IntegralCCA),"IntegralCCA",1,"public Integral",
  0, create, create);

extern Ref default_integral;

/* may need to add optional "eval_factory" argument to this method in
integral class to get this capability
Integral*
Integral::get_default_integral()
{
  if (default_integral.null())
    default_integral = new IntegralCCA();

  return default_integral;
}
*/

IntegralCCA::IntegralCCA(IntegralEvaluatorFactory eval_factory, bool use_opaque,
                         const Ref &b1,
                         const Ref &b2,
                         const Ref &b3,
                         const Ref &b4):
  Integral(b1,b2,b3,b4), eval_factory_(eval_factory)
{
  use_opaque_ = use_opaque;
  initialize_transforms();
}

IntegralCCA::IntegralCCA(const Ref &keyval):
  Integral(keyval)
{

  initialize_transforms();

  string buffer = keyval->stringvalue("integral_buffer");
  if ( keyval->error() != KeyVal::OK ) buffer = "opaque";
  if ( buffer == "opaque" ) use_opaque_ = 1;
  else if ( buffer == "array" ) use_opaque_ = 0;
  else {
    InputError ex("integral_buffer must be either opaque or array",__FILE__, __LINE__,
                  "integral_buffer",buffer.c_str(),class_desc());
    throw ex;
  }

  factory_type_ = keyval->stringvalue("evaluator_factory");
  if ( keyval->error() != KeyVal::OK ) {
    factory_type_ = string("MPQC.IntegralEvaluatorFactory");
  }
  package_ = keyval->stringvalue("integral_package");
  if ( keyval->error() != KeyVal::OK ) {
    package_ = string("intv3");
  }
#ifdef INTV3_ORDER
  if(package_ == "cints") {
    InputError ex("using intv3 ordering, can't use cints",__FILE__, __LINE__);
    try { ex.elaborate() << "INTV3_ORDER=yes in LocalMakefile,"
                         << " this option is for development use only";
    }
    catch (...) {}
    throw ex;
  }
#endif

  sc_molecule_ << keyval->describedclassvalue("molecule");
  if (sc_molecule_.null())
    throw InputError("molecule is required",__FILE__,__LINE__);

  gov::cca::Services &services = *CCAEnv::get_services();
  gov::cca::ports::BuilderService &bs = *CCAEnv::get_builder_service();
  gov::cca::TypeMap &type_map = *CCAEnv::get_type_map();
  gov::cca::ComponentID &my_id = *CCAEnv::get_component_id();

  // get eval factory
  fac_id_ = bs.createInstance("evaluator_factory",factory_type_,type_map);
  services.registerUsesPort("IntegralEvaluatorFactory",
                            "Chemistry.QC.GaussianBasis.IntegralEvaluatorFactory",
                            type_map);
  fac_con_ = bs.connect(my_id,"IntegralEvaluatorFactory",
                        fac_id_,"IntegralEvaluatorFactory");
  eval_factory_ = services.getPort("IntegralEvaluatorFactory");

  // set molecule on factory
  molecule_ = Chemistry::Chemistry_Molecule::_create();
  molecule_.initialize(sc_molecule_->natom(),"bohr");
  for( int i=0; inatom(); ++i ) {
    molecule_.set_atomic_number( i, sc_molecule_->Z(i) );
    for( int j=0; j<3; ++j )
      molecule_.set_cart_coor( i, j, sc_molecule_->r(i,j) );
  }
  eval_factory_.set_molecule(molecule_);

  // set package
  eval_factory_.set_integral_package(package_);

}

IntegralCCA::IntegralCCA(StateIn& s) :
  Integral(s)
{
  initialize_transforms();
}

void
IntegralCCA::save_data_state(StateOut& s)
{
  Integral::save_data_state(s);
}

IntegralCCA::~IntegralCCA()
{
  free_transforms();
}

Integral*
IntegralCCA::clone()
{
  // ???
  return new IntegralCCA(eval_factory_,use_opaque_);
  // this wouldn't take much work
  //throw FeatureNotImplemented("clone not implemented",
  //                            __FILE__,__LINE__);
}

CartesianIter *
IntegralCCA::new_cartesian_iter(int l)
{
#ifdef INTV3_ORDER
  return new CartesianIterV3(l);
#else
  return new CartesianIterCCA(l);
#endif
}

RedundantCartesianIter *
IntegralCCA::new_redundant_cartesian_iter(int l)
{
#ifdef INTV3_ORDER
  return new RedundantCartesianIterV3(l);
#else
  return new RedundantCartesianIterCCA(l);
#endif
}

RedundantCartesianSubIter *
IntegralCCA::new_redundant_cartesian_sub_iter(int l)
{
#ifdef INTV3_ORDER
  return new RedundantCartesianSubIterV3(l);
#else
  return new RedundantCartesianSubIterCCA(l);
#endif
}

SphericalTransformIter *
IntegralCCA::new_spherical_transform_iter(int l, int inv, int subl)
{
#ifdef INTV3_ORDER

  if (l>maxl_ || l<0)
      throw ProgrammingError("new_spherical_transform_iter: bad l",
                             __FILE__,__LINE__);
  if (subl == -1) subl = l;
  if (subl < 0 || subl > l || (l-subl)%2 != 0)
      throw ProgrammingError("new_spherical_transform_iter: bad subl",
                             __FILE__,__LINE__);
  if (inv)
      return new SphericalTransformIter(ist_[l][(l-subl)/2]);
  return new SphericalTransformIter(st_[l][(l-subl)/2]);

#else
 
  // CINTS version
  if (l>maxl_ || l<0)
      throw ProgrammingError("new_spherical_transform_iter: bad l",
                             __FILE__,__LINE__);
  if (subl == -1) subl = l;
  if (subl < 0 || subl > l || (l-subl)%2 != 0)
      throw ProgrammingError("new_spherical_transform_iter: bad subl",
                             __FILE__,__LINE__);
  if (inv)
      return new SphericalTransformIter(ist_[l][(l-subl)/2]);
  return new SphericalTransformIter(st_[l][(l-subl)/2]);

#endif

}

const SphericalTransform *
IntegralCCA::spherical_transform(int l, int inv, int subl)
{
#ifdef INTV3_ORDER

  // INTV3 version
  if (l>maxl_ || l<0)
      throw ProgrammingError("spherical_transform_iter: bad l",
                             __FILE__,__LINE__);
  if (subl == -1) subl = l;
  if (subl < 0 || subl > l || (l-subl)%2 != 0)
      throw ProgrammingError("spherical_transform_iter: bad subl",
                             __FILE__,__LINE__);
  if (inv)
      return ist_[l][(l-subl)/2];
  return st_[l][(l-subl)/2];

#else

  // CINTS version
  if (l>maxl_ || l<0)
      throw ProgrammingError("spherical_transform_iter: bad l",
                             __FILE__,__LINE__);
  if (subl == -1) subl = l;
  if (subl < 0 || subl > l || (l-subl)%2 != 0)
      throw ProgrammingError("spherical_transform_iter: bad subl",
                             __FILE__,__LINE__);
  if (inv)
      return ist_[l][(l-subl)/2];
  return st_[l][(l-subl)/2];

#endif

}

Ref
IntegralCCA::overlap()
{
  return new OneBodyIntCCA(this, bs1_, bs2_, eval_factory_, &Int1eCCA::overlap, 
                           use_opaque_ );
}

Ref
IntegralCCA::kinetic()
{
  return new OneBodyIntCCA(this, bs1_, bs2_, eval_factory_, &Int1eCCA::kinetic, 
                           use_opaque_ );
}

Ref
IntegralCCA::nuclear()
{
  return new OneBodyIntCCA(this, bs1_, bs2_, eval_factory_, &Int1eCCA::nuclear, 
                           use_opaque_ );
}

Ref
IntegralCCA::hcore()
{
  return new OneBodyIntCCA(this, bs1_, bs2_, eval_factory_, &Int1eCCA::hcore, 
                           use_opaque_ );
}

Ref
IntegralCCA::point_charge(const Ref& dat)
{
  throw FeatureNotImplemented("point_charge not implemented",
                              __FILE__,__LINE__);
}

Ref
IntegralCCA::efield_dot_vector(const Ref&dat)
{
  throw FeatureNotImplemented("efield_dot_vector not iplemented",
                              __FILE__,__LINE__);
}

Ref
IntegralCCA::dipole(const Ref& dat)
{
  throw FeatureNotImplemented("dipole not implemented",
                              __FILE__,__LINE__);
}

Ref
IntegralCCA::quadrupole(const Ref& dat)
{
  throw FeatureNotImplemented("quadrupole not implemented",
                              __FILE__,__LINE__);
}

Ref
IntegralCCA::overlap_deriv()
{
   return new OneBodyDerivIntCCA(this, bs1_, bs2_, eval_factory_, use_opaque_, 
                                 "overlap_1der");
}

Ref
IntegralCCA::kinetic_deriv()
{
   return new OneBodyDerivIntCCA(this, bs1_, bs2_, eval_factory_, use_opaque_, 
                                 "kinetic_1der");
}

Ref
IntegralCCA::nuclear_deriv()
{
   return new OneBodyDerivIntCCA(this, bs1_, bs2_, eval_factory_, use_opaque_, 
                                 "nuclear_1der");
}

Ref
IntegralCCA::hcore_deriv()
{
   return new OneBodyDerivIntCCA(this, bs1_, bs2_, eval_factory_, use_opaque_,
                                 "hcore_1der");
}

Ref
IntegralCCA::electron_repulsion()
{
  return new TwoBodyIntCCA(this, bs1_, bs2_, bs3_, bs4_, 
                           storage_, eval_factory_, use_opaque_, "eri" );
}

Ref
IntegralCCA::electron_repulsion_deriv()
{
   return new TwoBodyDerivIntCCA(this, bs1_, bs2_, bs3_, bs4_, 
                                 storage_, eval_factory_, use_opaque_, "eri_1der" );
}

void
IntegralCCA::set_basis(const Ref &b1,
                       const Ref &b2,
                       const Ref &b3,
                       const Ref &b4)
{
  free_transforms();
  Integral::set_basis(b1,b2,b3,b4);
  initialize_transforms();
}

void
IntegralCCA::free_transforms()
{
#ifdef INTV3_ORDER

  // INTV3 version
  int i,j;
  for (i=0; i<=maxl_; i++) {
      for (j=0; j<=i/2; j++) {
          delete st_[i][j];
          delete ist_[i][j];
        }
      delete[] st_[i];
      delete[] ist_[i];
    }
  delete[] st_;
  delete[] ist_;
  st_ = 0;
  ist_ = 0;

#else

  // CINTS version
  int i,j;
  for (i=0; i<=maxl_; i++) {
      for (j=0; j<=i/2; j++) {
          delete st_[i][j];
          delete ist_[i][j];
        }
      delete[] st_[i];
      delete[] ist_[i];
    }
  if (maxl_ >= 0) {
    delete[] st_;
    delete[] ist_;
  }
  st_ = NULL;
  ist_ = NULL;

#endif

}

 void
 IntegralCCA::initialize_transforms()
 {
   maxl_ = -1;
   int maxam;
   maxam = bs1_.nonnull()?bs1_->max_angular_momentum():-1;
   if (maxl_ < maxam) maxl_ = maxam;
   maxam = bs2_.nonnull()?bs2_->max_angular_momentum():-1;
   if (maxl_ < maxam) maxl_ = maxam;
   maxam = bs3_.nonnull()?bs3_->max_angular_momentum():-1;
   if (maxl_ < maxam) maxl_ = maxam;
   maxam = bs4_.nonnull()?bs4_->max_angular_momentum():-1;
   if (maxl_ < maxam) maxl_ = maxam;
 
#ifdef INTV3_ORDER

   // INTV3 version
   st_ = new SphericalTransform**[maxl_+1];
   ist_ = new ISphericalTransform**[maxl_+1];
   int i,j;
   for (i=0; i<=maxl_; i++) {
       st_[i] = new SphericalTransform*[i/2+1];
       ist_[i] = new ISphericalTransform*[i/2+1];
       for (j=0; j<=i/2; j++) {
           st_[i][j] = new SphericalTransformV3(i,i-2*j);
           ist_[i][j] = new ISphericalTransformV3(i,i-2*j);
         }
     }

#else

  // CINTS version
  if (maxl_ >= 0) {
    st_ = new SphericalTransform**[maxl_+1];
    ist_ = new ISphericalTransform**[maxl_+1];
    int i,j;
    for (i=0; i<=maxl_; i++) {
      st_[i] = new SphericalTransform*[i/2+1];
      ist_[i] = new ISphericalTransform*[i/2+1];
      for (j=0; j<=i/2; j++) {
        st_[i][j] = new SphericalTransformCCA(i,i-2*j);
        ist_[i][j] = new ISphericalTransformCCA(i,i-2*j);
      }
    }
  }
  else {
    st_ = NULL;
    ist_ = NULL;
  }

#endif

}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/intcca/intcca.h0000644001335200001440000001143310240211212020637 0ustar  cljanssusers//
// intcca.h
//
// Copyright (C) 2004 Sandia National Laboratories
//
// Author: Joe Kenny 
// Maintainer: Joe Kenny
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_intcca_intcca_h
#define _chemistry_qc_intcca_intcca_h

#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace Chemistry::QC::GaussianBasis;

namespace sc {

/** IntegralCCA provides an SC client for CCA IntegralEvaluator components. */
class IntegralCCA : public Integral {
  private:
    int maxl_;
    bool use_opaque_;
    gov::cca::ComponentID fac_id_;
    gov::cca::ConnectionID fac_con_;
    Ref sc_molecule_;
    Chemistry::Chemistry_Molecule molecule_;
    std::string factory_type_;
    std::string package_;

    SphericalTransform ***st_;
    ISphericalTransform ***ist_;

    void free_transforms();
    void initialize_transforms();
    IntegralEvaluatorFactory eval_factory_;

  public:

    /** This constructor is used when the framework is not embedded. */
    IntegralCCA(IntegralEvaluatorFactory eval_factory, bool use_opaque,
                const Ref &b1=0,
                const Ref &b2=0,
                const Ref &b3=0,
                const Ref &b4=0);

    IntegralCCA(StateIn&);

    /** The KeyVal constructor.
        This constructor is used when the framework is embedded.
        The following keywords are read:

        

        
evaluator_factory
 This gives the symbol name of a 
        CCA IntegralEvaluatorFactory component.  This symbol name should
        also appear in the cca-load argument.  The default is
        MPQC.IntegralEvaluatorFactory.

        
integral_package
 If the default 
        MPQC.IntegralEvaluatorFactory is used, then this 
        option may be used to specify the integrals package to use
        (intv3 or cints).  The default is intv3.

        
molecule
 This gives a molecule object, it is required.
        

    */

    IntegralCCA(const Ref&);

    ~IntegralCCA();

    void save_data_state(StateOut&);

    Integral* clone();
   
    CartesianIter * new_cartesian_iter(int);
    RedundantCartesianIter * new_redundant_cartesian_iter(int);
    RedundantCartesianSubIter * new_redundant_cartesian_sub_iter(int);
    SphericalTransformIter * new_spherical_transform_iter(int l,
                                                          int inv=0,
                                                          int subl=-1);
    const SphericalTransform * spherical_transform(int l,
                                                   int inv=0, int subl=-1);

    Ref overlap();

    Ref kinetic();

    Ref point_charge(const Ref& =0);

    Ref nuclear();

    Ref hcore();

    Ref efield_dot_vector(const Ref& =0);

    Ref dipole(const Ref& =0);

    Ref quadrupole(const Ref& =0);

    Ref overlap_deriv();
                                     
    Ref kinetic_deriv();
                                     
    Ref nuclear_deriv();
                                     
    Ref hcore_deriv();
                                     
    Ref electron_repulsion();

    Ref electron_repulsion_deriv();

    void set_basis(const Ref &b1,
                   const Ref &b2 = 0,
                   const Ref &b3 = 0,
                   const Ref &b4 = 0);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/intcca/linkage.h0000644001335200001440000000230210271207436021024 0ustar  cljanssusers//
// linkage.h
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_intcca_linkage_h
#define _chemistry_qc_intcca_linkage_h

#include 
#include 

namespace sc {

static ForceLink cca_force_link_a_;

}

#endif
mpqc-2.3.1/src/lib/chemistry/qc/intcca/macros.h0000644001335200001440000001575310232240330020677 0ustar  cljanssusers//
// macros.h
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

/* True if the integral is nonzero. */
#define INT_NONZERO(x) (((x)< -1.0e-15)||((x)> 1.0e-15))

/* Computes an index to a Cartesian function within a shell given
 * am = total angular momentum
 * i = the exponent of x (i is used twice in the macro--beware side effects)
 * j = the exponent of y
 * formula: (am - i + 1)*(am - i)/2 + am - i - j unless i==am, then 0
 * The following loop will generate indices in the proper order:
 *  cartindex = 0;
 *  for (i=am; i>=0; i--) {
 *    for (j=am-i; j>=0; j--) {
 *      do_it_with(cartindex);
 *      cartindex++;
 *      }
 *    }
 */
#define INT_CARTINDEX(am,i,j) (((i) == (am))? 0 : (((((am) - (i) + 1)*((am) - (i)))>>1) + (am) - (i) - (j)))

/* This sets up the above loop over cartesian exponents as follows
 * FOR_CART(i,j,k,am)
 *   Stuff using i,j,k.
 *   END_FOR_CART
 */
#define FOR_CART(i,j,k,am) for((i)=(am);(i)>=0;(i)--) {\
                           for((j)=(am)-(i);(j)>=0;(j)--) \
                           { (k) = (am) - (i) - (j);
#define END_FOR_CART }}

/* This sets up a loop over all of the generalized contractions
 * and all of the cartesian exponents.
 * gc is the number of the gen con
 * index is the index within the current gen con.
 * i,j,k are the angular momentum for x,y,z
 * sh is the shell pointer
 */
#define FOR_GCCART(gc,index,i,j,k,sh)\
    for ((gc)=0; (gc)<(sh)->ncon; (gc)++) {\
    (index)=0;\
    FOR_CART(i,j,k,(sh)->type[gc].am)

#define FOR_GCCART_GS(gc,index,i,j,k,sh)\
    for ((gc)=0; (gc)<(sh)->ncontraction(); (gc)++) {\
    (index)=0;\
    FOR_CART(i,j,k,(sh)->am(gc))

#define END_FOR_GCCART(index)\
    (index)++;\
    END_FOR_CART\
    }

#define END_FOR_GCCART_GS(index)\
    (index)++;\
    END_FOR_CART\
    }

/* These are like the above except no index is kept track of. */
#define FOR_GCCART2(gc,i,j,k,sh)\
    for ((gc)=0; (gc)<(sh)->ncon; (gc)++) {\
    FOR_CART(i,j,k,(sh)->type[gc].am)

#define END_FOR_GCCART2\
    END_FOR_CART\
    }

/* These are used to loop over shells, given the centers structure
 * and the center index, and shell index. */
#define FOR_SHELLS(c,i,j) for((i)=0;(i)<(c)->n;i++) {\
                          for((j)=0;(j)<(c)->center[(i)].basis.n;j++) {
#define END_FOR_SHELLS }}

/* Computes the number of Cartesian function in a shell given
 * am = total angular momentum
 * formula: (am*(am+1))/2 + am+1;
 */
#define INT_NCART(am) ((am>=0)?((((am)+2)*((am)+1))>>1):0)

/* Like INT_NCART, but only for nonnegative arguments. */
#define INT_NCART_NN(am) ((((am)+2)*((am)+1))>>1)

/* For a given ang. mom., am, with n cartesian functions, compute the
 * number of cartesian functions for am+1 or am-1
 */
#define INT_NCART_DEC(am,n) ((n)-(am)-1)
#define INT_NCART_INC(am,n) ((n)+(am)+2)

/* Computes the number of pure angular momentum functions in a shell
 * given am = total angular momentum
 */
#define INT_NPURE(am) (2*(am)+1)

/* Computes the number of functions in a shell given
 * pu = pure angular momentum boolean
 * am = total angular momentum
 */
#define INT_NFUNC(pu,am) ((pu)?INT_NPURE(am):INT_NCART(am))

/* Given a centers pointer and a shell number, this evaluates the
 * pointer to that shell. */
#define INT_SH(c,s) ((c)->center[(c)->center_num[s]].basis.shell[(c)->shell_num[s]])

/* Given a centers pointer and a shell number, get the angular momentum
 * of that shell. */
#define INT_SH_AM(c,s) ((c)->center[(c)->center_num[s]].basis.shell[(c)->shell_num[s]].type.am)

/* Given a centers pointer and a shell number, get pure angular momentum
 * boolean for that shell. */
#define INT_SH_PU(c,s) ((c)->center[(c)->center_num[s]].basis.shell[(c)->shell_num[s]].type.puream)

/* Given a centers pointer, a center number, and a shell number,
 * get the angular momentum of that shell. */
#define INT_CE_SH_AM(c,a,s) ((c)->center[(a)].basis.shell[(s)].type.am)

/* Given a centers pointer, a center number, and a shell number,
 * get pure angular momentum boolean for that shell. */
#define INT_CE_SH_PU(c,a,s) ((c)->center[(a)].basis.shell[(s)].type.puream)

/* Given a centers pointer and a shell number, compute the number
 * of functions in that shell. */
/* #define INT_SH_NFUNC(c,s) INT_NFUNC(INT_SH_PU(c,s),INT_SH_AM(c,s)) */
#define INT_SH_NFUNC(c,s) ((c)->center[(c)->center_num[s]].basis.shell[(c)->shell_num[s]].nfunc)

/* These macros assist in looping over the unique integrals
 * in a shell quartet.  The exy variables are booleans giving
 * information about the equivalence between shells x and y.  The nx
 * variables give the number of functions in each shell, x. The
 * i,j,k are the current values of the looping indices for shells 1, 2, and 3.
 * The macros return the maximum index to be included in a summation
 * over indices 1, 2, 3, and 4.
 * These macros require canonical integrals.  This requirement comes
 * from the need that integrals of the shells (1 2|2 1) are not
 * used.  The integrals (1 2|1 2) must be used with these macros to
 * get the right nonredundant integrals.
 */
#define INT_MAX1(n1) ((n1)-1)
#define INT_MAX2(e12,i,n2) ((e12)?(i):((n2)-1))
#define INT_MAX3(e13e24,i,n3) ((e13e24)?(i):((n3)-1))
#define INT_MAX4(e13e24,e34,i,j,k,n4) \
  ((e34)?(((e13e24)&&((k)==(i)))?(j):(k)) \
        :((e13e24)&&((k)==(i)))?(j):(n4)-1)
/* A note on integral symmetries:
 *  There are 15 ways of having equivalent indices.
 *  There are 8 of these which are important for determining the
 *  nonredundant integrals (that is there are only 8 ways of counting
 *  the number of nonredundant integrals in a shell quartet)
 * Integral type   Integral    Counting Type
 *     1           (1 2|3 4)      1
 *     2           (1 1|3 4)      2
 *     3           (1 2|1 4)       ->1
 *     4           (1 2|3 1)       ->1
 *     5           (1 1|1 4)      3
 *     6           (1 1|3 1)       ->2
 *     7           (1 2|1 1)       ->5
 *     8           (1 1|1 1)      4
 *     9           (1 2|2 4)       ->1
 *    10           (1 2|3 2)       ->1
 *    11           (1 2|3 3)      5
 *    12           (1 1|3 3)      6
 *    13           (1 2|1 2)      7
 *    14           (1 2|2 1)      8    reduces to 7 thru canonicalization
 *    15           (1 2|2 2)       ->5
 */
mpqc-2.3.1/src/lib/chemistry/qc/intcca/obintcca.cc0000644001335200001440000001223110300664674021340 0ustar  cljanssusers//
// obintcca.cc
//
// Copyright (C) 2004 Sandia National Laboratories
//
// Author: Joe Kenny 
// Maintainer: Joe Kenny
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#include 
#include 
#include 

using namespace std;
using namespace Chemistry;
using namespace Chemistry::QC::GaussianBasis;
using namespace sc;

////////////////////////////////////////////////////////////////////////////
// OneBodyIntCCA

OneBodyIntCCA::OneBodyIntCCA(Integral* integral,
                           const Ref&bs1,
                           const Ref&bs2,
			   IntegralEvaluatorFactory eval_factory,
                           IntegralFunction ifunc,
                           bool use_opaque ):
  OneBodyInt(integral,bs1,bs2), intfunc_(ifunc), eval_factory_(eval_factory), 
  use_opaque_(use_opaque) 
{
  std::string int_type;
  if( ifunc == &Int1eCCA::overlap ) int_type = "overlap";
  else if (ifunc == &Int1eCCA::kinetic ) int_type = "kinetic";
  else if (ifunc == &Int1eCCA::nuclear ) int_type = "nuclear";
  else if (ifunc == &Int1eCCA::hcore ) int_type = "1eham";
  int1ecca_ = new Int1eCCA(integral,bs1,bs2,0,eval_factory,int_type,use_opaque);
  buffer_ = int1ecca_->buffer();
}

OneBodyIntCCA::~OneBodyIntCCA()
{
}

void
OneBodyIntCCA::compute_shell(int i, int j)
{
  (int1ecca_.pointer()->*intfunc_)(i, j);
}

bool
OneBodyIntCCA::cloneable()
{
  return true;
}

Ref
OneBodyIntCCA::clone()
{
  return new OneBodyIntCCA(integral_, bs1_, bs2_, 
                           eval_factory_, intfunc_, use_opaque_ );
}

// ////////////////////////////////////////////////////////////////////////////
// // OneBodyDerivIntCCA

OneBodyDerivIntCCA::OneBodyDerivIntCCA(Integral *integral,
                                       const Ref&bs1,
                                       const Ref&bs2,
                                       IntegralEvaluatorFactory eval_factory,
                                       bool use_opaque,
                                       string eval_type ):
  OneBodyDerivInt(integral,bs1,bs2), eval_factory_(eval_factory),
  use_opaque_(use_opaque), eval_type_(eval_type)
{
  int1ecca_ = new Int1eCCA(integral,bs1,bs2,1,eval_factory,eval_type,use_opaque);
  buffer_ = int1ecca_->buffer();
}

OneBodyDerivIntCCA::~OneBodyDerivIntCCA()
{
}

void
OneBodyDerivIntCCA::compute_shell(int i, int j, DerivCenters& c)
{
  c.clear();
  c.add_center(0,basis1(),i);
  c.add_omitted(1,basis2(),j);
  Chemistry_QC_GaussianBasis_DerivCenters cca_dc;
  cca_dc = Chemistry_QC_GaussianBasis_DerivCenters::_create();
  for( int id=0; idoverlap_1der(i,j,cca_dc);
  else if( eval_type_ == "kinetic_1der" )  
    int1ecca_->kinetic_1der(i,j,cca_dc);
  else if( eval_type_ == "nuclear_1der" )
    int1ecca_->nuclear_1der(i,j,cca_dc);
  else if( eval_type_ == "hcore_1der" )
    int1ecca_->hcore_1der(i,j,cca_dc);
}

void 
OneBodyDerivIntCCA::compute_shell(int i, int j, int c) {

  Chemistry_QC_GaussianBasis_DerivCenters cca_dc;
  cca_dc = Chemistry_QC_GaussianBasis_DerivCenters::_create();
  if( basis1()->shell_to_center(i) == basis2()->shell_to_center(j) ) {
    cca_dc.add_center(0,c);
    cca_dc.add_omitted(1,c);
  }
  else if( basis1()->shell_to_center(i) == c ) {
    cca_dc.add_center(0,c);
    cca_dc.add_omitted( 1, basis2()->shell_to_center(j) );
  }
  else {
    cca_dc.add_center(1,c);
    cca_dc.add_omitted( 0, basis1()->shell_to_center(i) );
  }
 
  std::cerr << "setting omitted atom to " << basis2()->shell_to_center(j) << std::endl;
  cca_dc.add_omitted(1,basis2()->shell_to_center(j));
  
  if( eval_type_ == "overlap_1der" )
    int1ecca_->overlap_1der(i,j,cca_dc);
  else if( eval_type_ == "kinetic_1der" )
    int1ecca_->kinetic_1der(i,j,cca_dc);
  else if( eval_type_ == "nuclear_1der" )
    int1ecca_->nuclear_1der(i,j,cca_dc);
  else if( eval_type_ == "hcore_1der" )
    int1ecca_->hcore_1der(i,j,cca_dc);
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/intcca/obintcca.h0000644001335200001440000000607710244726376021222 0ustar  cljanssusers//
// obintcca.h
//
// Copyright (C) 2004, Sandia National Laboratories
//
// Author: Joe Kenny 
// Maintainer: Joe Kenny
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma interface
#endif

#ifndef _chemistry_qc_intcca_obintcca_h
#define _chemistry_qc_intcca_obintcca_h

#include 
#include 
#include 
#include 

using namespace Chemistry::QC::GaussianBasis;

namespace sc {

// /////////////////////////////////////////////////////////////////////////

/** This implements one body integrals through the CCA interface. It is
    given a function pointer to the IntCCA member that computes the
    particular integral of interest. */
class OneBodyIntCCA : public OneBodyInt {
  private:
    IntegralEvaluatorFactory eval_factory_;
    bool use_opaque_;
  protected:
    Ref int1ecca_;
    typedef void (sc::Int1eCCA::*IntegralFunction)(int,int);
    IntegralFunction intfunc_;
  public:
    OneBodyIntCCA(Integral*,
                 const Ref&, const Ref&,
                 IntegralEvaluatorFactory, IntegralFunction, bool );
    ~OneBodyIntCCA();
    void compute_shell(int,int);
    bool cloneable();
    Ref clone();
};

///////////////////////////////////////////////////////////////////////////////

 /** This implements one body derivative integrals. It
     is given a function pointer to the Int1eCCA member that computes the
     particular integral of interest. */
class OneBodyDerivIntCCA : public OneBodyDerivInt {
  private:
    IntegralEvaluatorFactory eval_factory_;
    bool use_opaque_;
    string eval_type_;
  protected:
    Ref int1ecca_;
    typedef void (Int1eCCA::*IntegralFunction)(int, int, DerivCenters&);
  public:
    OneBodyDerivIntCCA(Integral*,
                      const Ref&,
                      const Ref&,
                      IntegralEvaluatorFactory,
                      bool, string);
    ~OneBodyDerivIntCCA();
    void compute_shell(int, int, DerivCenters&);
    void compute_shell(int, int, int);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/intcca/tbintcca.cc0000644001335200001440000000756210263260676021362 0ustar  cljanssusers//
// tbintcca.cc
//
// Copyright (C) 2004 Sandia National Laboratories
//
// Author: Joe Kenny 
// Maintainer: Joe Kenny
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#include 
#include 
#include 

using namespace Chemistry::QC::GaussianBasis;
using namespace sc;

////////////////////////////////////////////////////////////////////////////
// TwoBodyIntCCA

TwoBodyIntCCA::TwoBodyIntCCA(Integral* integral,
                             const Ref &bs1,
                             const Ref &bs2,
			     const Ref &bs3,
			     const Ref &bs4,
			     size_t storage,
			     IntegralEvaluatorFactory eval_factory, 
                             bool use_opaque, string eval_type) :
  TwoBodyInt(integral,bs1,bs2,bs3,bs4) 
{
  int2ecca_ = new Int2eCCA(integral,bs1,bs2,bs3,bs4,0,storage,
                           eval_factory,use_opaque,eval_type);
  buffer_ = int2ecca_->buffer();
  int2ecca_->set_redundant(redundant_);
}

void
TwoBodyIntCCA::compute_shell(int is, int js, int ks, int ls)
{
  int2ecca_->compute_erep(is,js,ks,ls);
}

int
TwoBodyIntCCA::log2_shell_bound(int is, int js, int ks, int ls)
{
  return 256;
}

void
TwoBodyIntCCA::set_integral_storage(size_t storage)
{
//  throw FeatureNotImplemented("set_integral_storage needs to be implemented",
//                              __FILE__,__LINE__);
}


////////////////////////////////////////////////////////////////////////////
// TwoBodyDerivIntCCA

TwoBodyDerivIntCCA::TwoBodyDerivIntCCA(Integral* integral,
                             const Ref &bs1,
                             const Ref &bs2,
                             const Ref &bs3,
                             const Ref &bs4,
                             size_t storage,
                             IntegralEvaluatorFactory eval_factory,
                             bool use_opaque, string eval_type) :
  TwoBodyDerivInt(integral,bs1,bs2,bs3,bs4)
{
  int2ecca_ = new Int2eCCA(integral,bs1,bs2,bs3,bs4,1,storage,
                           eval_factory,use_opaque,eval_type);
  buffer_ = int2ecca_->buffer();
  int2ecca_->set_redundant(0);
}

void
TwoBodyDerivIntCCA::compute_shell(int is, int js, int ks, int ls,
                                  DerivCenters &dc )
{
  Chemistry::QC::GaussianBasis::DerivCenters cca_dc;
  cca_dc = Chemistry_QC_GaussianBasis_DerivCenters::_create();
  for( int id=0; idcompute_erep_1der(is,js,ks,ls,cca_dc);

}

int
TwoBodyDerivIntCCA::log2_shell_bound(int is, int js, int ks, int ls)
{
  return 256;
}

/////////////////////////////////////////////////////////////////////////////
// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/intcca/tbintcca.h0000644001335200001440000000567410244726376021231 0ustar  cljanssusers//
// tbintcca.h
//
// Copyright (C) 2004, Sandia National Laboratories
//
// Author: Joe Kenny 
// Maintainer: Joe Kenny
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma interface
#endif

#ifndef _chemistry_qc_intcca_tbintcca_h
#define _chemistry_qc_intcca_tbintcca_h

#include 
#include 
#include 

using namespace std;
using namespace Chemistry::QC::GaussianBasis;

namespace sc {

/** This implements two body integrals through the CCA interface. */
class TwoBodyIntCCA : public TwoBodyInt {
  protected:
    Ref int2ecca_;

  public:
    TwoBodyIntCCA(Integral*,
		  const Ref&b1, 
		  const Ref&b2,
		  const Ref&b3, 
		  const Ref&b4,
                  size_t storage, IntegralEvaluatorFactory, 
                  bool, string );
    ~TwoBodyIntCCA() {};

    int log2_shell_bound(int,int,int,int);
    void compute_shell(int,int,int,int);
    
    size_t storage_used();
    void set_integral_storage(size_t storage);
    int redundant() const { return int2ecca_->redundant(); }
    void set_redundant(int i) { int2ecca_->set_redundant(i); }
};

/** This implements two body derivative integrals 
    through the CCA interface. */
class TwoBodyDerivIntCCA : public TwoBodyDerivInt {
  protected:
    Ref int2ecca_;

  public:
    TwoBodyDerivIntCCA(Integral*,
                  const Ref&b1,
                  const Ref&b2,
                  const Ref&b3,
                  const Ref&b4,
                  size_t storage, IntegralEvaluatorFactory, bool, string);
    ~TwoBodyDerivIntCCA() {};

    int log2_shell_bound(int,int,int,int);
    void compute_shell(int,int,int,int,DerivCenters&);

    size_t storage_used();
    void set_integral_storage(size_t storage);
    int redundant() const { return int2ecca_->redundant(); }
    void set_redundant(int i) { int2ecca_->set_redundant(i); }
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/intcca/tform.h0000644001335200001440000000432410232240330020532 0ustar  cljanssusers//
// tform.h
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_cints_tform_h
#define _chemistry_qc_cints_tform_h

#include 
#include 
#include 

namespace sc {

class Integral;

class SphericalTransformComponentCCA : public SphericalTransformComponent {
  public:
    void init(int a, int b, int c, double coef, int pureindex) {
      a_ = a;
      b_ = b;
      c_ = c;
      // Modify the coefficient here to conform the normalization 
      // convention of cints
      coef_ = coef;

      pureindex_ = pureindex;
      cartindex_ = INT_CARTINDEX(a+b+c,a,b);
    }
};

class SphericalTransformCCA : public SphericalTransform {
  public:
    SphericalTransformCCA(int l, int subl=-1):SphericalTransform(l,subl) {
      init();
    }

    SphericalTransformComponent * new_components() {
      return new SphericalTransformComponentCCA[n_+1];
    }
};

class ISphericalTransformCCA : public ISphericalTransform {
  public:
    ISphericalTransformCCA(int l, int subl=-1):ISphericalTransform(l,subl) {
      init();
    }

    SphericalTransformComponent * new_components() {
      return new SphericalTransformComponentCCA[n_+1];
    }
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/intv3/0000755001335200001440000000000010410320740017033 5ustar  cljanssusersmpqc-2.3.1/src/lib/chemistry/qc/intv3/Makefile0000644001335200001440000000476407452705524020531 0ustar  cljanssusers#
# Makefile
#
# Copyright (C) 1996 Limit Point Systems, Inc.
#
# Author: Curtis Janssen 
# Maintainer: LPS
#
# This file is part of the SC Toolkit.
#
# The SC Toolkit is free software; you can redistribute it and/or modify
# it under the terms of the GNU Library General Public License as published by
# the Free Software Foundation; either version 2, or (at your option)
# any later version.
#
# The SC Toolkit is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
# GNU Library General Public License for more details.
#
# You should have received a copy of the GNU Library General Public License
# along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
# the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
#
# The U.S. Government is granted a limited license as per AL 91-7.
#

TOPDIR=../../../../..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif

include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile

TARGET_TO_MAKE = libSCintv3
BIN_OR_LIB = LIB

TESTCSRC = inttest.cc fjttest.cc

CXXSRC = fjt.cc offsets.cc tformv3.cc \
         int1e.cc comp1e.cc \
         int2e.cc comp2e.cc build2e.cc print2e.cc shift2e.cc init2e.cc \
         comp2e3c.cc \
         bounds.cc store.cc storage.cc \
         obintv3.cc tbintv3.cc intv3.cc \
         array.cc

INC = fjt.h int1e.h int2e.h utils.h tformv3.h \
      tbintv3.h obintv3.h intv3.h cartitv3.h

LIBSRC = $(CXXSRC) $(CSRC) $(XCSRC)
LIBOBJ = $(LIBSRC:%.c=%.$(OBJSUF))
LIBOBJ := $(LIBOBJ:%.cc=%.$(OBJSUF))

DISTFILES = $(TESTCSRC) $(INC) atoms.sgen Makefile LIBS.h

DEPENDINCLUDE = $(INC) $(GENINC) $(SGENINC)

TESTPROGS = inttest fjttest

#############################################################

default:: $(DEPENDINCLUDE)
interface:: $(DEPENDINCLUDE)

include $(SRCDIR)/$(TOPDIR)/lib/GlobalRules

fjttest: fjttest.$(OBJSUF) \
	$(shell $(LISTLIBS) $(INCLUDE) $(SRCDIR)/LIBS.h)
	$(LTLINK) $(CXX) $(LDFLAGS) -o fjttest $^ $(SYSLIBS) $(LTLINKBINOPTS)

inttest: inttest.$(OBJSUF) \
	$(shell $(LISTLIBS) $(INCLUDE) $(SRCDIR)/LIBS.h)
	$(LTLINK) $(CXX) $(LDFLAGS) -o inttest $^ $(SYSLIBS) $(LTLINKBINOPTS)

inttest.$(OBJSUF): inttest.cc
	$(LTCOMP) $(CXX) $(CPPFLAGS) $(CXXFLAGS) -DSRCDIR=\"$(SRCDIR)\" -c $<

$(TESTOBJ:.$(OBJSUF)=.d) $(LIBOBJ:.$(OBJSUF)=.d): $(DEPENDINCLUDE)
ifneq ($(DODEPEND),no)
include $(LIBOBJ:.$(OBJSUF)=.d) $(TESTOBJ:.$(OBJSUF)=.d)
endif

#############################################################
mpqc-2.3.1/src/lib/chemistry/qc/intv3/LIBS.h0000644001335200001440000000027307416757023017763 0ustar  cljanssuserslibSCintv3.LIBSUF
#include 
#include 
#include 
#include 
#include 
mpqc-2.3.1/src/lib/chemistry/qc/intv3/array.cc0000644001335200001440000002501107452522322020473 0ustar  cljanssusers//
// array.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#include 

using namespace std;
using namespace sc;

static void
no_storage(const char *msg)
{
  ExEnv::errn() << msg << ": ran out of memory" << endl;
  abort();
}

////////////////////////////////////////////////////////////////////////////

IntV3Arraydouble2::IntV3Arraydouble2()
{
  n1_ = n2_ = 0;
  data_ = 0;
}

IntV3Arraydouble2::~IntV3Arraydouble2()
{
  for (int i=0; i
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma interface
#endif

#ifndef _chemistry_qc_intv3_array_h
#define _chemistry_qc_intv3_array_h

#include 

namespace sc {

class IntV3Arraydouble2 {
  private:
    int n1_, n2_;
    double **data_;
  public:
    IntV3Arraydouble2();
    ~IntV3Arraydouble2();
    void set_dim(int n1, int n2);
    double &operator()(int i,int j) { return data_[i][j]; }
    void print(std::ostream &);
    int nbyte() const;
};

class IntV3Arraydouble3 {
  private:
    int n1_, n2_, n3_;
    double ***data_;
  public:
    IntV3Arraydouble3();
    ~IntV3Arraydouble3();
    void set_dim(int n1, int n2, int n3);
    double *operator()(int i,int j) { return data_[i][j]; }
    double &operator()(int i,int j,int k) { return data_[i][j][k]; }
    void print(std::ostream &);
    int nbyte() const;
};

class IntV3Arraydoublep2 {
  private:
    int n1_, n2_;
    double ***data_;
  public:
    IntV3Arraydoublep2();
    ~IntV3Arraydoublep2();
    void set_dim(int n1, int n2);
    double *&operator()(int i,int j) { return data_[i][j]; }
    void print(std::ostream &);
    int nbyte() const;
};

class IntV3Arraydoublep3 {
  private:
    int n1_, n2_, n3_;
    double ****data_;
  public:
    IntV3Arraydoublep3();
    ~IntV3Arraydoublep3();
    int n1() const { return n1_; }
    int n2() const { return n2_; }
    int n3() const { return n3_; }
    void delete_data();
    void set_dim(int n1, int n2, int n3);
    double *&operator()(int i,int j,int k) { return data_[i][j][k]; }
    double **operator()(int i,int j) { return data_[i][j]; }
    double ***operator()(int i) { return data_[i]; }
    void print(std::ostream &);
    int nbyte() const;
};

class IntV3Arraydoublep4 {
  private:
    int n1_, n2_, n3_, n4_;
    double *****data_;
  public:
    IntV3Arraydoublep4();
    ~IntV3Arraydoublep4();
    void set_dim(int n1, int n2, int n3, int n4);
    double *&operator()(int i,int j,int k,int l) { return data_[i][j][k][l]; }
    void print(std::ostream &);
    int nbyte() const;
    double *****data() { return data_; }
};

class IntV3Arrayint3 {
  private:
    int n1_, n2_, n3_;
    int ***data_;
  public:
    IntV3Arrayint3();
    ~IntV3Arrayint3();
    void set_dim(int n1, int n2, int n3);
    int &operator()(int i,int j,int k) { return data_[i][j][k]; }
    int *operator()(int i,int j) { return data_[i][j]; }
    int **operator()(int i) { return data_[i]; }
    void print(std::ostream &);
    int nbyte() const;
};

class IntV3Arrayint4 {
  private:
    int n1_, n2_, n3_, n4_;
    int ****data_;
  public:
    IntV3Arrayint4();
    ~IntV3Arrayint4();
    void set_dim(int n1, int n2, int n3, int n4);
    int &operator()(int i,int j,int k,int l) { return data_[i][j][k][l]; }
    void print(std::ostream &);
    int nbyte() const;
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/intv3/atominfo.cc0000644001335200001440000000653007452522322021176 0ustar  cljanssusers//
// atominfo.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 

#include 
#include 

using namespace sc;

#define N_ATOMS 110

struct {
  char *atom;
  char *symbol;
  int an;
  } atominfo[N_ATOMS] = {
   {"hydrogen",    "h",   1},
   {"helium",      "he",  2},
   {"lithium",     "li",  3},
   {"beryllium",   "be",  4},
   {"boron",       "b",   5},
   {"carbon",      "c",   6},
   {"nitrogen",    "n",   7},
   {"oxygen",      "o",   8},
   {"fluorine",    "f",   9},
   {"neon",        "ne", 10},
   {"sodium",      "na", 11},
   {"magnesium",   "mg", 12},
   {"aluminum",    "al", 13},
   {"silicon",     "si", 14},
   {"phosphorus",  "p",  15},
   {"sulfur",      "s",  16},
   {"chlorine",    "cl", 17},
   {"argon",       "ar", 18},
   {"xenon",       "xe", 54},
   {0,             0,    0}
  };

/* Convert an atomic number to a symbol.  The returned character pointer is
 * malloced. */
char *
IntV3::an_to_sym(int an)
{
  int i;
  char *result;

  for (i=0; atominfo[i].an != 0; i++) {
    if (atominfo[i].an == an) {
      result = (char *)malloc(strlen(atominfo[i].symbol)+1);
      strcpy(result,atominfo[i].symbol);
      result[0] += 'A' - 'a';
      return result;
      }
    }
  return 0;
  }

/* Converts a symbol to an atom name.  If the symbol name is unknown
 * then the symbol name is returned. */
char *
IntV3::sym_to_atom(char *sym)
{
  int i;
  char tmpsym[10];

  if (!sym) return 0;

  /* Convert the passed name to lowercase. */
  strcpy(tmpsym,sym);
  for (i=0; i
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 

#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

#define COMPUTE_Q 1
#define COMPUTE_R 2

/* find the biggest number in the buffer */
static double
find_max(double *int_buffer,int nint)
{
  int i;
  double max = 0.0;
  for (i=0; i max) max = val;
    }
  return max;
  }

void
Int2eV3::int_init_bounds_nocomp()
{
  int i;
  int nshell=bs1_->nshell();
  int nsht=nshell*(nshell+1)/2;

  if (int_Qvec) free(int_Qvec);
  
  int_Qvec = (int_bound_t *) malloc(sizeof(int_bound_t)*nsht);
  used_storage_ += sizeof(int_bound_t)*nsht;
  if(int_Qvec==0) {
    ExEnv::errn() << scprintf("int_init_bounds_nocomp: cannot malloc int_Qvec: %d",
                     nsht)
         << endl;
    exit(1);
    }

  int_Rvec = 0;

  int_Q = int_bound_min;
  for (i=0; inshell();
  int nsht=nshell*(nshell+1)/2;

  if (!int_derivative_bounds) {
    ExEnv::errn() << "requested der bounds but space not allocated" << endl;
    exit(1);
    }

  if (int_Qvec) free(int_Qvec);
  if (int_Rvec) free(int_Rvec);
  
  int_Qvec = (int_bound_t *) malloc(sizeof(int_bound_t)*nsht);
  int_Rvec = (int_bound_t *) malloc(sizeof(int_bound_t)*nsht);
  used_storage_ += sizeof(int_bound_t)*nsht*2;
  if((int_Qvec==0) || (int_Rvec==0)) {
    ExEnv::errn() << scprintf("int_init_bounds_1der_nocomp: cannot malloc int_{R,Q}vec: %d",nsht) << endl;
    exit(1);
    }

  int_Q = int_bound_min;
  int_R = int_bound_min;
  for (i=0; i= 0 && s2 >= 0) {
      int ij=(s1>s2) ? ((s1*(s1+1))>>1)+s2 : ((s2*(s2+1))>>1)+s1;
      Qij = int_Qvec[ij];
    }
  else Qij = int_Q;
  if (s3 >=0 && s4 >= 0) {
      int kl=(s3>s4) ? ((s3*(s3+1))>>1)+s4 : ((s4*(s4+1))>>1)+s3;
      Qkl = int_Qvec[kl];
    }
  else Qkl = int_Q;

  return Qij+Qkl;
  }

int
Int2eV3::int_erep_2bound(int s1, int s2)
{
  if (!int_Qvec)
      return int_bound_max;
  
  int ij=(s1>s2) ? ((s1*(s1+1))>>1)+s2 : ((s2*(s2+1))>>1)+s1;

  return((int) int_Qvec[ij]);
  }

int
Int2eV3::int_erep_0bound_1der()
{
#if 0
  ExEnv::outn() << scprintf("int_erep_0bound_1der(): Q: %4d R: %4d\n", int_Q,int_R);
#endif
  return 1 + int_Q + int_R;
  }

int
Int2eV3::int_erep_2bound_1der(int s1, int s2)
{
  if (!int_Qvec || !int_Rvec)
      return int_bound_max;

  int ij=(s1>s2) ? ((s1*(s1+1))>>1)+s2 : ((s2*(s2+1))>>1)+s1;
  int b1 = int_Qvec[ij] + int_R;
  int b2 = int_Q + int_Rvec[ij];

#if 0
  ExEnv::outn() << scprintf("int_erep_2bound_1der(%d,%d): Q: %4d R: %4d\n",s1,s2,
                   int_Qvec[ij],int_Rvec[ij]);
#endif

  /* The actual bound is Qij R + Q Rij
   * but since I'm using log base 2 I'll use
   * 2 * max (Qij R, Q Rij) -> 1 + max (Qij + R, Q + Rij)
   */

  return 1 + ((b1>b2)? b1 : b2);
  }

int
Int2eV3::erep_4bound_1der(int s1, int s2, int s3, int s4)
{
  if (!int_Qvec || !int_Rvec)
      return 256;

  int Qij, Qkl, Rij, Rkl;

  if (s1 >= 0 && s2 >= 0) {
      int ij=(s1>s2) ? ((s1*(s1+1))>>1)+s2 : ((s2*(s2+1))>>1)+s1;
      Qij = int_Qvec[ij];
      Rij = int_Rvec[ij];
    }
  else {
      Qij = int_Q;
      Rij = int_R;
    }
  if (s3 >= 0 && s4 >= 0) {
      int kl=(s3>s4) ? ((s3*(s3+1))>>1)+s4 : ((s4*(s4+1))>>1)+s3;
      Qkl = int_Qvec[kl];
      Rkl = int_Rvec[kl];
    }
  else {
      Qkl = int_Q;
      Rkl = int_R;
    }

  int b1 = Qij + Rkl;
  int b2 = Qkl + Rij;

#if 0
  ExEnv::outn() << scprintf("int_erep_4bound_1der(%d,%d,%d,%d): Q: %4d %4d R: %4d %4d\n",
                   s1,s2,s3,s4,
                   int_Qvec[ij],int_Qvec[kl],int_Rvec[ij],int_Rvec[kl]);
#endif

  /* The actual bound is Qij Rkl + Qkl Rij
   * but since I'm using log base 2 I'll use
   * 2 * max (Qij Rkl, Qkl Rij) -> 1 + max (Qij + Rkl, Qkl + Rij)
   */

  return 1 + ((b1>b2)? b1 : b2 );
  }

/* ripped off from clj's libintv2 */
/* (add subsequently ripped back on from ets's libdmtscf) */

/* Compute the partial bound arrays, either Q or R can be computed
 * with appropiate choice of flag. */
void
Int2eV3::compute_bounds(int_bound_t *overall, int_bound_t *vec, int flag)
{
  int sh1,sh2;

  if ((bs1_ != bs2_)&&(bs1_ != bs3_)&&(bs1_ != bs4_)) {
    ExEnv::errn() << scprintf("bounds.compute_bounds: all centers must be the same")
         << endl;
    exit(1);
    }

  int nshell=bs1_->nshell();
  int nsht=(nshell*(nshell+1))/2;

  int me = grp_->me();
  int n = grp_->n();

  for (int i=0; inshell() ; sh1++) {
    for(sh2=0; sh2 <= sh1 ; sh2++,sh12++) {
      if (sh12%n == me) compute_bounds_shell(overall,vec,flag,sh1,sh2);
      }
    }

  grp_->sum(vec,nsht);
  grp_->max(overall,1);
  }

/* Compute the partial bound arrays, either Q or R can be computed
 * with appropiate choice of flag. */
void
Int2eV3::compute_bounds_shell(int_bound_t *overall, int_bound_t *vec,
                              int flag, int sh1, int sh2)
{
  int nint;
  int shellij;
  int shells[4],size[4];
  double max;
  double tol = pow(2.0,double(int_bound_min));
  double loginv = 1.0/log(2.0);
  int old_int_integral_storage = int_integral_storage;
  int_integral_storage = 0;

  int old_perm = permute();
  set_permute(0);
  int old_red = redundant();
  set_redundant(1);

  if ((bs1_ != bs2_)&&(bs1_ != bs3_)&&(bs1_ != bs4_)) {
    ExEnv::errn() << scprintf("bounds.compute_bounds: all centers must be the same")
         << endl;
    exit(1);
    }

  if (sh1>1) + sh2;
    shells[0]=shells[2]=sh1;
      shells[1]=shells[3]=sh2;

      if (flag == COMPUTE_Q) {
        erep(shells,size);
        nint = size[0]*size[1]*size[0]*size[1];
        max = find_max(int_buffer,nint);
#if 0
        ExEnv::outn() << scprintf("max for %d %d (size %d) is %15.11f\n", sh1, sh2, nint, max);
#endif
        }
      else if (flag == COMPUTE_R) {
        double max1,max2;
        int_erep_bound1der(0,sh1,sh2,&nint);
        max1 = find_max(int_buffer,nint);
#if 0
        ExEnv::outn() << scprintf("bound(%d) for (%d,%d) is %12.8f int_buffer =",
                         flag,sh1,sh2,max1);
        for (i=0; (i 27) ExEnv::outn() << scprintf(" ...");
        ExEnv::outn() << scprintf("\n");
#endif
        int_erep_bound1der(0,sh2,sh1,&nint);
        max2 = find_max(int_buffer,nint);
        max = (max1>max2)?max1:max2;
        }
      else {
        ExEnv::outn() << scprintf("bad bound flag\n"); exit(1);
        }

    /* Compute the partial bound value. */
      max = sqrt(max);
      if (max>tol) {
        vec[shellij] = (int_bound_t) ceil(log(max)*loginv);
        }
      else {
        vec[shellij] = (int_bound_t) int_bound_min;
        }

    /* Multiply R contributions by a factor of two to account for
     * fact that contributions from both centers must be accounted
     * for. */
      if (flag == COMPUTE_R) vec[shellij]++;
      if (vec[shellij]>*overall) *overall = vec[shellij];
#if 0
      ExEnv::outn() << scprintf("bound(%d) for (%d,%d) is %4d int_buffer =",
                       flag,sh1,sh2,vec[shellij]);
      for (i=0; (i 27) ExEnv::outn() << scprintf(" ...");
      ExEnv::outn() << scprintf("\n");
#endif
  int_integral_storage = old_int_integral_storage;

  set_permute(old_perm);
  set_redundant(old_red);

  }

/* This function is used to convert a double to its log base 2 rep
 * for use in bound computations. */
int
Int2eV3::bound_to_logbound(double value)
{
  double tol = pow(2.0,double(int_bound_min));
  double loginv = 1.0/log(2.0);
  int_bound_t res;

  if (value > tol) res = (int_bound_t) ceil(log(value)*loginv);
  else res = int_bound_min;
  return res;
  }

/* This function is used to convert a double from its log base 2 rep. */
double
Int2eV3::logbound_to_bound(int value)
{
  return pow(2.0,(double)value);
  }

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/intv3/build2e.cc0000644001335200001440000014274710201604616020714 0ustar  cljanssusers//
// build2e.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

#define CHECK_STACK_ALIGNMENT 0
#if CHECK_STACK_ALIGNMENT
static void
stack_alignment_error(void *ptr, const char *where)
{
  ExEnv::outn() << "UNALIGNED STACK: " << where << ": " << ptr << endl;
}
static inline void
stack_alignment_check(void *ptr, const char *where)
{
  if ((unsigned)ptr & 7) stack_alignment_error(ptr,where);
}
#else
#  define stack_alignment_check(ptr,where)
#endif

  /* MG is the maximum angular momentum for which we will use
   * the generated build routines. It is defined in oint3/build.h */
#define MINA(x) (((x)am1) {
    iswtch(&am1,&am2);
    iswtch(&nc1,&nc2);
    }
  if (am4>am3) {
    iswtch(&am3,&am4);
    iswtch(&nc3,&nc4);
    }
  if ((am3 > am1)||((am3 == am1)&&(am4 > am2))) {
    iswtch(&am1,&am3);
    iswtch(&nc1,&nc3);
    iswtch(&am2,&am4);
    iswtch(&nc2,&nc4);
    }

  /* If the center permutation 1<->3 and 2<->4 is performed, then
   * we may need the am for center 2 to be as big as for center 4. */
  if (am4 > am2) am2 = am4;

  /* As far as this routine knows the biggest nc can end up anywhere. */
  if (nc2>nc1) nc1 = nc2;
  if (nc3>nc1) nc1 = nc3;
  if (nc4>nc1) nc1 = nc4;
  nc2 = nc3 = nc4 = nc1;

  jmax_for_con = (int *) malloc(sizeof(int)*nc1);
  // storage for jmax_for_con is not counted since it is freed below
  for (i=0; imax_am_for_contraction(i);
    if (  (bs2_ != bs1_)
        &&((tmp=(int_unit2?0:bs2_->max_am_for_contraction(i)))>jmax_for_con[i]))
      jmax_for_con[i] = tmp;
    if (  (bs3_ != bs1_) && (bs3_ != bs2_)
        &&((tmp=bs3_->max_am_for_contraction(i))>jmax_for_con[i]))
      jmax_for_con[i] = tmp;
    if (  (bs4_ != bs1_) && (bs4_ != bs2_) && (bs4_ != bs3_)
        &&((tmp=(int_unit4?0:bs4_->max_am_for_contraction(i)))>jmax_for_con[i]))
      jmax_for_con[i] = tmp;
    }

  /* If derivatives are needed, then am1 can be bigger. */
  if (order==1) am1++;
  /* To compute derivative integral bounds, am3 can be bigger also. */
  if (order==1 && int_derivative_bounds) am3++;

  am12 = am1 + am2;
  am34 = am3 + am4;
  am = am12 + am34;

  /* Allocate the intlist. */
  contract_length.set_dim(am12+1,am34+1,am34+1);
  build.int_v_list.set_dim(am12+1,am34+1,am+1);
  used_storage_build_ += contract_length.nbyte();
  used_storage_build_ += build.int_v_list.nbyte();
#if CHECK_INTEGRAL_ALGORITHM
  ExEnv::outn() << "contract_length: " << contract_length.nbyte() << endl;
  ExEnv::outn() << "int_v_list: " << build.int_v_list.nbyte() << endl;
#endif

  /* Set all slots to 0 */
  for (i=0; i<=am12; i++) {
    for (j=0; j<=am34; j++) {
      for (k=0; k<=am12+am34; k++) {
        build.int_v_list(i,j,k) = 0;
        }
      }
    }

  for (i=0; i<=am12; i++) {
      for (j=0; j<=am34; j++) {
          for (k=0; k<=am34; k++) {
              contract_length(i,j,k) = 0;
              for (l=j; l<=k; l++) {
                  contract_length(i,j,k) += INT_NCART(i)*INT_NCART(l);
                }
            }
        }
    }

  /* Compute the size of the buffer for the primitive integrals. */
  int_v_bufsize = 0;
  int_v0_bufsize = 0;
  for (i=0; i<=am12; i++) {
    for (j=0; j<=am34; j++) {
      int_v0_bufsize += INT_NCART(i)*INT_NCART(j);
      for (k=0; k<=am12+am34-i-j; k++) {
        int_v_bufsize += INT_NCART(i)*INT_NCART(j);
        }
      }
    }

  int_v0_buf = (double*) malloc(sizeof(double)*int_v_bufsize);
  used_storage_build_ += sizeof(double)*int_v_bufsize;
  if (!int_v0_buf) {
    ExEnv::errn() << scprintf("couldn't allocate all integral intermediates\n");
    fail();
    }
  add_store(int_v0_buf);
  int_v_buf = &int_v0_buf[int_v0_bufsize];

  /* Allocate storage for the needed slots. */
  for (i=0; i<=am12; i++) {
    for (j=0; j<=am34; j++) {
      build.int_v_list(i,j,0) = int_v0_buf;
      int_v0_buf += INT_NCART(i)*INT_NCART(j);
      for (k=1; k<=am12+am34-i-j; k++) {
        build.int_v_list(i,j,k) = int_v_buf;
        int_v_buf += INT_NCART(i)*INT_NCART(j);
        }
      }
    }


  /* Allocate storage for the contracted integrals (these are the output
   * of the build routines). */
  /* The ci, etc, indices refer to which set of contraction
   * coefficients we are using. */
  e0f0_con_int_bufsize = 0;
  e0f0_con_ints_array = new IntV3Arraydoublep2***[nc1];
  used_storage_build_ += sizeof(IntV3Arraydoublep2***)*nc1;
  for (ci=0; cip = 0;
    n_store_last = 0;
    }
  if (n_store_last >= STORAGE_CHUNK) {
    store_list_t* tmp = (store_list_t*) malloc(sizeof(store_list_t));
    assert(tmp);
    tmp->p = store;
    store = tmp;
    n_store_last = 0;
    }
  store->data[n_store_last++] = p;
  }

/* free_store frees the memory that add_store keeps track of */
void
Int2eV3::free_store()
{
  _free_store(store,n_store_last);
  store = 0;
  }

void
Int2eV3::_free_store(store_list_t* s, int n)
{
  int i;
  if (!s) return;
  for (i=0; idata[i]);
    }
  _free_store(s->p,STORAGE_CHUNK);
  free(s);
  }


void
Int2eV3::int_buildgcam(int minam1, int minam2, int minam3, int minam4,
                       int maxam1, int maxam2, int maxam3, int maxam4,
                       int dam1, int dam2, int dam3, int dam4,
                       int sh1, int sh2, int sh3, int sh4,
                       int eAB)
{
  int k,m,n;
  int ci,cj,ck,cl;
  int maxam12,maxam34;
  int nc1,nc2,nc3,nc4;

  if (maxam1<0 || maxam2<0 || maxam3<0 || maxam4<0) return;
  if (minam1<0) minam1=0;
  if (minam2<0) minam2=0;
  if (minam3<0) minam3=0;
  if (minam4<0) minam4=0;

  maxam12 = maxam1 + maxam2;
  maxam34 = maxam3 + maxam4;

  nc1 = pbs1_->shell(sh1).ncontraction();
  if (pbs2_.null()) nc2 = 1;
  else nc2 = pbs2_->shell(sh2).ncontraction();
  nc3 = pbs3_->shell(sh3).ncontraction();
  if (pbs4_.null()) nc4 = 1;
  else nc4 = pbs4_->shell(sh4).ncontraction();

  /* Zero the target contracted integrals that the build routine
   * will accumulate into. */
  for (m=minam1; m<=maxam12; m++) {
    for (n=minam3; n<=maxam34; n++) {
  int nm_cart = INT_NCART(m)*INT_NCART(n);
  for (ci=0; ciam(ci)+dam1) continue;
    for (cj=0; cjam(ci)+dam1+int_shell2->am(cj)+dam2 < m)
        continue;
      for (ck=0; ckam(ck)+dam3) continue;
        for (cl=0; clam(ck)+dam3 +int_shell4->am(cl)+dam4 < n)
            continue;
          double *tmp = e0f0_con_ints_array[ci][cj][ck][cl](m,n);
          for (int ii=0; ii 4)
    build_using_gcs(nc1,nc2,nc3,nc4,
                    minam1,minam3,maxam12,maxam34,dam1,dam2,dam3,dam4,eAB);
  else
    build_not_using_gcs(nc1,nc2,nc3,nc4,
                    minam1,minam3,maxam12,maxam34,dam1,dam2,dam3,dam4,eAB);
  }

void
Int2eV3::build_not_using_gcs(int nc1, int nc2, int nc3, int nc4,
                             int minam1, int minam3, int maxam12, int maxam34,
                             int dam1, int dam2, int dam3, int dam4, int eAB)
{
  int i,j,k,l,m;
  int ci,cj,ck,cl;
  double *bufferprim;

#if 0
  ExEnv::outn() << scprintf("not_gcs: %d%d%d%d\n",
                   int_expweight1,
                   int_expweight2,
                   int_expweight3,
                   int_expweight4
      );
#endif

          /* Sum thru all possible contractions. */
  for (ci=0; ciam(ci) + dam1;
    if (mlower < 0) continue;
    IntV3Arraydoublep2 ***e0f0_i = e0f0_con_ints_array[ci];
    for (cj=0; cjam(cj) + dam2;
      if (mupper < mlower) continue;
      if (mlower < minam1) mlower = minam1;
      if (mupper > maxam12) mupper = maxam12;
      IntV3Arraydoublep2 **e0f0_ij = e0f0_i[cj];
      for (ck=0; ckam(ck) + dam3;
        if (nlower < 0) continue;
        IntV3Arraydoublep2 *e0f0_ijk = e0f0_ij[ck];
        for (cl=0; clam(cl) + dam4;
          if (nupper < nlower) continue;
          if (nlower < minam3) nlower = minam3;
          if (nupper > maxam34) nupper = maxam34;

  /* Loop over the primitives. */
  for (i=0; inprimitive(); i++) {
    double coef0;
    coef0 = int_shell1->coefficient_unnorm(ci,i);
    if (int_expweight1) coef0 = coef0
                                    * int_shell1->exponent(i);
    /* This factor of two comes from the derivative integral formula. */
    if (int_expweight1) coef0 *= 2.0;
    if (int_expweight2) coef0 *= 2.0;
    if (int_expweight3) coef0 *= 2.0;
    if (int_expweight4) coef0 *= 2.0;
    if (int_store1) opr1 = int_shell_to_prim[osh1] + i;
    for (j=0; jnprimitive(); j++) {
      double coef1;
      coef1 = int_shell2->coefficient_unnorm(cj,j);
      if (int_expweight2) coef1 *=  coef0
                                      * int_shell2->exponent(j);
      else                     coef1 *= coef0;
      if (int_store1) opr2 = int_shell_to_prim[osh2] + j;
      for (k=0; knprimitive(); k++) {
        double coef2;
        coef2 = int_shell3->coefficient_unnorm(ck,k);
        if (int_expweight3) coef2 *=  coef1
                                        * int_shell3->exponent(k);
        else                     coef2 *= coef1;
        if (int_store1) opr3 = int_shell_to_prim[osh3] + k;
        for (l=0; lnprimitive(); l++) {
          double coef3;
          coef3 = int_shell4->coefficient_unnorm(cl,l);
          if (int_expweight4) coef3 *=  coef2
                                          * int_shell4->exponent(l);
          else                     coef3 *= coef2;
          if (int_store1) opr4 = int_shell_to_prim[osh4] + l;

          /* Produce the remaining intermediates. */
          gen_prim_intermediates_with_norm(i,j,k,l, maxam12+maxam34,coef3);

          /* Generate the target integrals. */
          if ((maxam12 == 0) && (maxam34 == 0)) {
            /* Do nothing: gen_prim_intermediates has set everything up. */
            }
          else if ((minam1<=MG)&&(minam3<=MG)&&(maxam12<=MG)&&(maxam34<=MG)) {
            if (build_routine[minam1]
                             [maxam12]
                             [minam3]
                             [maxam34][eAB]==&BuildIntV3::impossible_integral){
              ExEnv::errn() << scprintf("trying to build with int2v%d%d%d%d (exact)\n",
                      minam1,maxam12,minam3,maxam34);
              }
            if (!(build.*build_routine[minam1]
                                      [maxam12]
                                      [minam3]
                                      [maxam34][eAB])()) {
              ExEnv::outn() << "build2e.cc: did not succeed in building all integrals"
                   << endl;
              abort();
              }
            }
          else {
            blockbuildprim(minam1,maxam12,minam3,maxam34);
            }

          /* Contract the primitive target integrals. */
          /* Throw out all unneeded contractions. */
          if (i||j||k||l) {
            for (m=mlower; m<=mupper; m++) {
              int o;
              int sizec = contract_length(m,nlower,nupper);
              double *restrictxx con_ints = e0f0_ijk[cl](m,nlower);
              bufferprim = build.int_v_list(m,nlower,0);

              for (o=sizec; o!=0; o--) {
                *con_ints++ += *bufferprim++;
                }

              }
            }
          else {
            // for the first primitive write to con_ints rather
            // than accumulate into it
            for (m=mlower; m<=mupper; m++) {
              int o;
              int sizec = contract_length(m,nlower,nupper);
              double *restrictxx con_ints = e0f0_ijk[cl](m,nlower);
              bufferprim = build.int_v_list(m,nlower,0);

              for (o=sizec; o!=0; o--) {
                *con_ints++ = *bufferprim++;
                }

              }
            }

          }
        }
      }
    }

          }
        }
      }
    }

  }

void
Int2eV3::build_using_gcs(int nc1, int nc2, int nc3, int nc4,
                         int minam1, int minam3, int maxam12, int maxam34,
                         int dam1, int dam2, int dam3, int dam4, int eAB)
{
  int i,j,k,l,m;
  int ci,cj,ck,cl;
  int maxam1234=maxam12+maxam34;
  double coef0,coef1,coef2,coef3;
  double ishl1expi=1.0, ishl2expj=1.0, ishl3expk=1.0;
  double *bufferprim;
  double c0scale;

  /* Loop over the primitives. */
  for (i=0; inprimitive(); i++) {
    if (int_store1) opr1 = int_shell_to_prim[osh1] + i;
    if (int_expweight1) ishl1expi=2.0*int_shell1->exponent(i);

    for (j=0; jnprimitive(); j++) {
      if (int_store1) opr2 = int_shell_to_prim[osh2] + j;
      ishl2expj = (int_expweight2) ? 
                        2.0*int_shell2->exponent(j)*ishl1expi : ishl1expi;

      for (k=0; knprimitive(); k++) {
        if (int_store1) opr3 = int_shell_to_prim[osh3] + k;
        ishl3expk = (int_expweight3) ? 
                        2.0*int_shell3->exponent(k)*ishl2expj : ishl2expj;

        for (l=0; lnprimitive(); l++) {
          if (int_store1) opr4 = int_shell_to_prim[osh4] + l;
          c0scale = (int_expweight4) ? 
                        2.0*int_shell4->exponent(l)*ishl3expk : ishl3expk;

          /* Produce the remaining intermediates. */
          gen_prim_intermediates(i,j,k,l, maxam1234);

          /* Generate the target integrals. */
          if (!maxam1234) {
            /* Do nothing: gen_prim_intermediates has set everything up. */
            }
          else if ((minam1<=MG)&&(minam3<=MG)&&(maxam12<=MG)&&(maxam34<=MG)) {
            intfunc brptr=build_routine[minam1][maxam12][minam3][maxam34][eAB];
            if (brptr == &BuildIntV3::impossible_integral) {
              ExEnv::errn() << scprintf("trying to build with int2v%d%d%d%d (exact)\n",
                      minam1,maxam12,minam3,maxam34);
              }
            if (!(build.*brptr)()) {
              ExEnv::outn() << "build2e.cc: did not succeed in building all integrals"
                   << endl;
              abort();
              }
            }
          else {
            blockbuildprim(minam1,maxam12,minam3,maxam34);
            }

          /* Sum thru all possible contractions.
           * Throw out all unneeded contractions. */

  for (ci=0; ciam(ci) + dam1;
    if (mlower < 0) continue;
    coef0 = int_shell1->coefficient_unnorm(ci,i)*c0scale;
    IntV3Arraydoublep2 ***e0f0_i = e0f0_con_ints_array[ci];
    for (cj=0; cjam(cj) + dam2;
      if (mupper < mlower) continue;
      if (mlower < minam1) mlower = minam1;
      if (mupper > maxam12) mupper = maxam12;
      coef1 = int_shell2->coefficient_unnorm(cj,j)*coef0;
      IntV3Arraydoublep2 **e0f0_ij = e0f0_i[cj];
      for (ck=0; ckam(ck) + dam3;
        if (nlower < 0) continue;
        coef2 = int_shell3->coefficient_unnorm(ck,k)*coef1;
        IntV3Arraydoublep2 *e0f0_ijk = e0f0_ij[ck];
        for (cl=0; clam(cl) + dam4;
          if (nupper < nlower) continue;
          if (nlower < minam3) nlower = minam3;
          if (nupper > maxam34) nupper = maxam34;
          coef3 = int_shell4->coefficient_unnorm(cl,l)*coef2;

          /* Contract the primitive target integrals. */
          if (i||j||k||l) {
            for (m=mlower; m<=mupper; m++) {
              int o;
              int sizec = contract_length(m,nlower,nupper);
              double *restrictxx con_ints = e0f0_ijk[cl](m,nlower);
              bufferprim = build.int_v_list(m,nlower,0);
              /* Sum the integrals into the contracted integrals. */
#ifdef SUNMOS
              for (o=0; o < sizec; o++) {
                con_ints[o] += coef3 * bufferprim[o];
                }
#else
              for (o=sizec; o; o--) {
                *con_ints++ += coef3 * *bufferprim++;
                }
#endif
              }

            }
          else {
            for (m=mlower; m<=mupper; m++) {
              int o;
              int sizec = contract_length(m,nlower,nupper);
              double *restrictxx con_ints = e0f0_ijk[cl](m,nlower);
              bufferprim = build.int_v_list(m,nlower,0);
              /* Write the integrals to the contracted integrals. */
#ifdef SUNMOS
              for (o=0; o < sizec; o++) {
                con_ints[o] = coef3 * bufferprim[o];
                }
#else
              for (o=sizec; o; o--) {
                *con_ints++ = coef3 * *bufferprim++;
                }
#endif
              }
            }
          }
        }
      }
    }


          }
        }
      }
    }
  }

/* This routine constructs intermediates needed for each quartet of
 * primitives.  It is given the total angular momentum as the argument
 * and requires that the global primitive offsets and other global
 * constants be initialized. */
void
Int2eV3::gen_prim_intermediates(int pr1, int pr2, int pr3, int pr4, int am)
{
  int i;
  double T;
  double pmq,pmq2;
  double AmB,AmB2;
  /* This is 2^(1/2) * pi^(5/4) */
  const double sqrt2pi54 = 5.9149671727956129;
  double conv_to_s;

  if (int_store2) {
    double *tmp;
    build.int_v_zeta12 = int_prim_zeta(opr1,opr2);
    build.int_v_zeta34 = int_prim_zeta(opr3,opr4);
    build.int_v_oo2zeta12 = int_prim_oo2zeta(opr1,opr2);
    build.int_v_oo2zeta34 = int_prim_oo2zeta(opr3,opr4);
    tmp = int_prim_p(opr1,opr2);
    build.int_v_p120 = *tmp++;
    build.int_v_p121 = *tmp++;
    build.int_v_p122 = *tmp;
    tmp = int_prim_p(opr3,opr4);
    build.int_v_p340 = *tmp++;
    build.int_v_p341 = *tmp++;
    build.int_v_p342 = *tmp;
    build.int_v_k12 = int_prim_k(opr1,opr2);
    build.int_v_k34 = int_prim_k(opr3,opr4);
    }
  else {
    build.int_v_zeta12 = int_shell1->exponent(pr1) + int_shell2->exponent(pr2);
    build.int_v_zeta34 = int_shell3->exponent(pr3) + int_shell4->exponent(pr4);
    build.int_v_oo2zeta12 = 1.0/build.int_v_zeta12;
    build.int_v_oo2zeta34 = 1.0/build.int_v_zeta34;
    build.int_v_p120 = build.int_v_oo2zeta12
                     * ( int_shell1->exponent(pr1) * build.int_v_r10
                         + int_shell2->exponent(pr2) * build.int_v_r20 );
    build.int_v_p121 = build.int_v_oo2zeta12
                     * ( int_shell1->exponent(pr1) * build.int_v_r11
                         + int_shell2->exponent(pr2) * build.int_v_r21 );
    build.int_v_p122 = build.int_v_oo2zeta12
                     * ( int_shell1->exponent(pr1) * build.int_v_r12
                         + int_shell2->exponent(pr2) * build.int_v_r22 );
    build.int_v_p340 = build.int_v_oo2zeta34
                     * ( int_shell3->exponent(pr3) * build.int_v_r30
                         + int_shell4->exponent(pr4) * build.int_v_r40 );
    build.int_v_p341 = build.int_v_oo2zeta34
                     * ( int_shell3->exponent(pr3) * build.int_v_r31
                         + int_shell4->exponent(pr4) * build.int_v_r41 );
    build.int_v_p342 = build.int_v_oo2zeta34
                     * ( int_shell3->exponent(pr3) * build.int_v_r32
                         + int_shell4->exponent(pr4) * build.int_v_r42 );

    /* Compute AmB^2 for shell 1 and 2. */
    AmB = build.int_v_r20 - build.int_v_r10;
    AmB2 = AmB*AmB;
    AmB = build.int_v_r21 - build.int_v_r11;
    AmB2 += AmB*AmB;
    AmB = build.int_v_r22 - build.int_v_r12;
    AmB2 += AmB*AmB;

    build.int_v_k12 =    sqrt2pi54
                 * build.int_v_oo2zeta12
                 * exp( -   int_shell1->exponent(pr1)*int_shell2->exponent(pr2)
                          * build.int_v_oo2zeta12
                          * AmB2 );

    /* Compute AmB^2 for shells 3 and 4. */
    AmB = build.int_v_r40 - build.int_v_r30;
    AmB2 = AmB*AmB;
    AmB = build.int_v_r41 - build.int_v_r31;
    AmB2 += AmB*AmB;
    AmB = build.int_v_r42 - build.int_v_r32;
    AmB2 += AmB*AmB;

    build.int_v_k34 =    sqrt2pi54
                 * build.int_v_oo2zeta34
                 * exp( -   int_shell3->exponent(pr3)*int_shell4->exponent(pr4)
                          * build.int_v_oo2zeta34
                          * AmB2 );

    build.int_v_oo2zeta12 *= 0.5;
    build.int_v_oo2zeta34 *= 0.5;
    }

  build.int_v_ooze = 1.0/(build.int_v_zeta12 + build.int_v_zeta34);

  build.int_v_W0 = build.int_v_ooze*(  build.int_v_zeta12 * build.int_v_p120
                         + build.int_v_zeta34 * build.int_v_p340 );
  build.int_v_W1 = build.int_v_ooze*(  build.int_v_zeta12 * build.int_v_p121
                         + build.int_v_zeta34 * build.int_v_p341 );
  build.int_v_W2 = build.int_v_ooze*(  build.int_v_zeta12 * build.int_v_p122
                         + build.int_v_zeta34 * build.int_v_p342 );

  pmq = build.int_v_p120 - build.int_v_p340;
  pmq2 = pmq*pmq;
  pmq = build.int_v_p121 - build.int_v_p341;
  pmq2 += pmq*pmq;
  pmq = build.int_v_p122 - build.int_v_p342;
  pmq2 += pmq*pmq;

  T =   build.int_v_zeta12
      * build.int_v_zeta34
      * build.int_v_ooze * pmq2;

  double *fjttable = fjt_->values(am,T);

  /* Convert the fjttable produced by int_fjt into the S integrals */
  conv_to_s = sqrt(build.int_v_ooze) * build.int_v_k12 * build.int_v_k34;
  for (i=0; i<=am; i++) {
    build.int_v_list(0,0,i)[0] =   fjttable[i] * conv_to_s;
    }

  }

/* This is like gen_prim_intermediates, except the normalization is
 * put into the ssss integrals. */
void
Int2eV3::gen_prim_intermediates_with_norm(int pr1, int pr2, int pr3, int pr4,
                                          int am, double norm)
{
  int i;
  double T;
  double pmq,pmq2;
  double AmB,AmB2;
  /* This is 2^(1/2) * pi^(5/4) */
  const double sqrt2pi54 = 5.9149671727956129;
  double conv_to_s;

  if (int_store2) {
    build.int_v_zeta12 = int_prim_zeta(opr1,opr2);
    build.int_v_zeta34 = int_prim_zeta(opr3,opr4);
    build.int_v_oo2zeta12 = int_prim_oo2zeta(opr1,opr2);
    build.int_v_oo2zeta34 = int_prim_oo2zeta(opr3,opr4);
    build.int_v_p120 = int_prim_p(opr1,opr2,0);
    build.int_v_p121 = int_prim_p(opr1,opr2,1);
    build.int_v_p122 = int_prim_p(opr1,opr2,2);
    build.int_v_p340 = int_prim_p(opr3,opr4,0);
    build.int_v_p341 = int_prim_p(opr3,opr4,1);
    build.int_v_p342 = int_prim_p(opr3,opr4,2);
    build.int_v_k12 = int_prim_k(opr1,opr2);
    build.int_v_k34 = int_prim_k(opr3,opr4);
    }
  else {
    build.int_v_zeta12 = int_shell1->exponent(pr1) + int_shell2->exponent(pr2);
    build.int_v_zeta34 = int_shell3->exponent(pr3) + int_shell4->exponent(pr4);
    build.int_v_oo2zeta12 = 1.0/build.int_v_zeta12;
    build.int_v_oo2zeta34 = 1.0/build.int_v_zeta34;
    build.int_v_p120 = build.int_v_oo2zeta12
                     * ( int_shell1->exponent(pr1) * build.int_v_r10
                         + int_shell2->exponent(pr2) * build.int_v_r20 );
    build.int_v_p121 = build.int_v_oo2zeta12
                     * ( int_shell1->exponent(pr1) * build.int_v_r11
                         + int_shell2->exponent(pr2) * build.int_v_r21 );
    build.int_v_p122 = build.int_v_oo2zeta12
                     * ( int_shell1->exponent(pr1) * build.int_v_r12
                         + int_shell2->exponent(pr2) * build.int_v_r22 );
    build.int_v_p340 = build.int_v_oo2zeta34
                     * ( int_shell3->exponent(pr3) * build.int_v_r30
                         + int_shell4->exponent(pr4) * build.int_v_r40 );
    build.int_v_p341 = build.int_v_oo2zeta34
                     * ( int_shell3->exponent(pr3) * build.int_v_r31
                         + int_shell4->exponent(pr4) * build.int_v_r41 );
    build.int_v_p342 = build.int_v_oo2zeta34
                     * ( int_shell3->exponent(pr3) * build.int_v_r32
                         + int_shell4->exponent(pr4) * build.int_v_r42 );

    /* Compute AmB^2 for shell 1 and 2. */
    AmB = build.int_v_r20 - build.int_v_r10;
    AmB2 = AmB*AmB;
    AmB = build.int_v_r21 - build.int_v_r11;
    AmB2 += AmB*AmB;
    AmB = build.int_v_r22 - build.int_v_r12;
    AmB2 += AmB*AmB;

    build.int_v_k12 =    sqrt2pi54
                 * build.int_v_oo2zeta12
                 * exp( -   int_shell1->exponent(pr1)*int_shell2->exponent(pr2)
                          * build.int_v_oo2zeta12
                          * AmB2 );

    /* Compute AmB^2 for shells 3 and 4. */
    AmB = build.int_v_r40 - build.int_v_r30;
    AmB2 = AmB*AmB;
    AmB = build.int_v_r41 - build.int_v_r31;
    AmB2 += AmB*AmB;
    AmB = build.int_v_r42 - build.int_v_r32;
    AmB2 += AmB*AmB;

    build.int_v_k34 =    sqrt2pi54
                 * build.int_v_oo2zeta34
                 * exp( -   int_shell3->exponent(pr3)*int_shell4->exponent(pr4)
                          * build.int_v_oo2zeta34
                          * AmB2 );

    build.int_v_oo2zeta12 *= 0.5;
    build.int_v_oo2zeta34 *= 0.5;
    }

  build.int_v_ooze = 1.0/(build.int_v_zeta12 + build.int_v_zeta34);

  build.int_v_W0 = build.int_v_ooze*(  build.int_v_zeta12 * build.int_v_p120
                         + build.int_v_zeta34 * build.int_v_p340 );
  build.int_v_W1 = build.int_v_ooze*(  build.int_v_zeta12 * build.int_v_p121
                         + build.int_v_zeta34 * build.int_v_p341 );
  build.int_v_W2 = build.int_v_ooze*(  build.int_v_zeta12 * build.int_v_p122
                         + build.int_v_zeta34 * build.int_v_p342 );

  pmq = build.int_v_p120 - build.int_v_p340;
  pmq2 = pmq*pmq;
  pmq = build.int_v_p121 - build.int_v_p341;
  pmq2 += pmq*pmq;
  pmq = build.int_v_p122 - build.int_v_p342;
  pmq2 += pmq*pmq;

  T =   build.int_v_zeta12
      * build.int_v_zeta34
      * build.int_v_ooze * pmq2;

  double *fjttable = fjt_->values(am,T);

  /* Convert the fjttable produced by int_fjt into the S integrals */
  conv_to_s = sqrt(build.int_v_ooze)
            * build.int_v_k12 * build.int_v_k34 * norm;
  for (i=0; i<=am; i++) {
    build.int_v_list(0,0,i)[0] =   fjttable[i] * conv_to_s;
    }

  }


/* This routine computes the shell intermediates. */
void
Int2eV3::gen_shell_intermediates(int sh1, int sh2, int sh3, int sh4)
{
  if (int_store1) {
    build.int_v_r10 = int_shell_r(osh1,0);
    build.int_v_r11 = int_shell_r(osh1,1);
    build.int_v_r12 = int_shell_r(osh1,2);
    build.int_v_r20 = int_shell_r(osh2,0);
    build.int_v_r21 = int_shell_r(osh2,1);
    build.int_v_r22 = int_shell_r(osh2,2);
    build.int_v_r30 = int_shell_r(osh3,0);
    build.int_v_r31 = int_shell_r(osh3,1);
    build.int_v_r32 = int_shell_r(osh3,2);
    build.int_v_r40 = int_shell_r(osh4,0);
    build.int_v_r41 = int_shell_r(osh4,1);
    build.int_v_r42 = int_shell_r(osh4,2);
    }
  else {
    build.int_v_r10 = pbs1_->r(pbs1_->shell_to_center(sh1),0);
    build.int_v_r11 = pbs1_->r(pbs1_->shell_to_center(sh1),1);
    build.int_v_r12 = pbs1_->r(pbs1_->shell_to_center(sh1),2);
    if (pbs2_.null()) {
        build.int_v_r20 = 0.0;
        build.int_v_r21 = 0.0;
        build.int_v_r22 = 0.0;
      }
    else {
        build.int_v_r20 = pbs2_->r(pbs2_->shell_to_center(sh2),0);
        build.int_v_r21 = pbs2_->r(pbs2_->shell_to_center(sh2),1);
        build.int_v_r22 = pbs2_->r(pbs2_->shell_to_center(sh2),2);
      }
    build.int_v_r30 = pbs3_->r(pbs3_->shell_to_center(sh3),0);
    build.int_v_r31 = pbs3_->r(pbs3_->shell_to_center(sh3),1);
    build.int_v_r32 = pbs3_->r(pbs3_->shell_to_center(sh3),2);
    if (pbs4_.null()) {
        build.int_v_r40 = 0.0;
        build.int_v_r41 = 0.0;
        build.int_v_r42 = 0.0;
      }
    else {
        build.int_v_r40 = pbs4_->r(pbs4_->shell_to_center(sh4),0);
        build.int_v_r41 = pbs4_->r(pbs4_->shell_to_center(sh4),1);
        build.int_v_r42 = pbs4_->r(pbs4_->shell_to_center(sh4),2);
      }
    }
  }

void
Int2eV3::blockbuildprim(int minam1,int maxam12,int minam3,int maxam34)
{
  int m, b;
  int l=maxam12+maxam34;

  // the (0,0,m) integrals have already been initialized

  // compute (0,b,m) integrals
  for (m=l-1; m>=0; m--) {
    int bmax = l-m;
    if (bmax>maxam34) bmax=maxam34;
    blockbuildprim_3(1,bmax,m);
    }

  // compute (a,b,m) integrals
  for (m=maxam12-1; m>=0; m--) {
    for (b=0; b<=maxam34; b++) {
// This is how the code was for a long while,
// but at some point it started giving the wrong
// answers and seems wrong from inspection.  Valgrind
// flags that uninitialized I10i integrals are being
// used, which results from amin > 1.  I have switched
// to the correctly behaving amin = 1.
//       int amin = minam1-m;
//       if (amin<1) amin=1;
//       int amax = maxam12-m;
//       blockbuildprim_1(amin,amax,b,m);
      int amax = maxam12-m;
      blockbuildprim_1(1,amax,b,m);
      }
    }
}

void
Int2eV3::blockbuildprim_1(int amin,int amax,int am34,int m)
{
  double *I00;
  double *I10; /* = [a0|c0](m) */
  double *I11; /* = [a0|c0](m+1) */
  double *I20; /* = [a-1 0|c0](m) */
  double *I21; /* = [a-1 0|c0](m+1) */
  double *I31; /* = [a0|c-1 0](m+1) */
  int cartindex12;
  int cartindex34;
  int cartindex1234;
  int size34=0,size34m1;
  int i12, j12, k12;
  int i34, j34, k34;

  double ***vlist1;
  double **vlist10;
  double **vlist11;
  double ***vlist2;
  double **vlist20;

  vlist1 = build.int_v_list(amin-1);
  vlist10 = vlist1[am34];

  if (am34) {
    vlist11 = vlist1[am34-1];
    }

  if (amin>1) {
    vlist2 = build.int_v_list(amin-2);
    vlist20 = vlist2[am34];
    }

  /* The size of the am34 group of primitives. */
  size34 = INT_NCART_NN(am34);
  /* The size of the group of primitives with ang. mom. = am34 - 1 */
  size34m1 = INT_NCART_DEC(am34,size34);

  // Some local intermediates
  double half_ooze = 0.5 * build.int_v_ooze;
  double zeta34_ooze = build.int_v_zeta34 * build.int_v_ooze;
  double W0_m_p120 = build.int_v_W0 - build.int_v_p120;
  double p120_m_r10 = build.int_v_p120 - build.int_v_r10;
  double oo2zeta12 = build.int_v_oo2zeta12;
  double p121_m_r11 = build.int_v_p121 - build.int_v_r11;
  double W1_m_p121 = build.int_v_W1 - build.int_v_p121;
  double p122_m_r12 = build.int_v_p122 - build.int_v_r12;
  double W2_m_p122 = build.int_v_W2 - build.int_v_p122;

  stack_alignment_check(&half_ooze, "buildprim_1: half_ooze");

  for (int am12=amin; am12<=amax; am12++) {
    /* Construct the needed intermediate integrals. */
    double ***vlist0 = build.int_v_list(am12);
    double **vlist00 = vlist0[am34];
    I00 = vlist00[m];
    I10 = vlist10[m];
    I11 = vlist10[m+1];
    //I00 = build.int_v_list(am12,am34,m);
    //I10 = build.int_v_list(am12-1,am34,m);
    //I11 = build.int_v_list(am12-1,am34,m+1);
    if (am34) {
      I31 = vlist11[m+1];
      //I31 = build.int_v_list(am12 - 1, am34 - 1, m + 1);
      vlist11 = vlist0[am34-1];
      }
    if (am12>1) {
      I20 = vlist20[m];
      I21 = vlist20[m+1];
      //I20 = build.int_v_list(am12 - 2, am34, m);
      //I21 = build.int_v_list(am12 - 2, am34, m + 1);
      }
    vlist20 = vlist10;
    vlist10 = vlist00;

    /* Construct the new integrals. */
    cartindex12 = 0;
    cartindex1234 = 0;
    // the i12==0, k12==0, j12=am12 case (build on y)
    i12 = 0;
    j12 = am12;
    k12 = 0;

    int i12y1 = 0;  //= INT_CARTINDEX(am12-1,i12,j12-1);
    int i12y1s34 = i12y1*size34;
    int i12y1s34m1 = i12y1*size34m1;
    double *I10i = &I10[i12y1s34];
    double *I11i = &I11[i12y1s34];
    double *restrictxx I00i = &I00[cartindex1234];
    if (j12==1) {
      for (cartindex34=0; cartindex34 1
      int i12y2s34 = 0; // = INT_CARTINDEX(am12-2,i12,j12-2)*size34;
      double *I20i = &I20[i12y2s34];
      double *I21i = &I21[i12y2s34];
      for (cartindex34=0; cartindex34 0
        int i34y1 = cartindex34-i34;//=INT_CARTINDEX(am34-1,i34,j34-1)
        j34 = am34 - i34;
        double j34_half_ooze = j34 * half_ooze;
        for (k34=0; k341 case (build on z)
    double k12m1_oo2zeta12 = oo2zeta12;
    for (k12=2; k12<=am12-i12; k12++) {
      j12 = am12 - k12;
      i12z1 = cartindex12-i12-1;//=INT_CARTINDEX(am12-1,i12,j12);
      i12z1s34 = i12z1*size34;
      i12z1s34m1 = i12z1*size34m1;
      int i12z2s34 = (cartindex12-i12-i12-2)*size34;
      //=INT_CARTINDEX(am12-2,i12,j12)*size34;
      I10i = &I10[i12z1s34];
      I11i = &I11[i12z1s34];
      double *I20i = &I20[i12z2s34];
      double *I21i = &I21[i12z2s34];
      I00i = &I00[cartindex1234];
      for (cartindex34=0; cartindex341 case (build on x)
    if (am12<2) continue;
    double i12m1_oo2zeta12 = oo2zeta12;
    i12x1 = cartindex12-am12-1;
    i12x1s34 = i12x1*size34;
    i12x1s34m1 = i12x1*size34m1;
    int i12x2s34 = (cartindex12-am12-am12-1)*size34;
    I10i = &I10[i12x1s34];
    I11i = &I11[i12x1s34];
    double *I20i = &I20[i12x2s34];
    double *I21i = &I21[i12x2s34];
    I00i = &I00[cartindex1234];
    for (i12=2; i12<=am12; i12++) {
      int sizek12_size34 = (am12-i12+1)*size34;
      int k12_c34;
      for (k12_c34=0; k12_c341) {
    vlist02 = vlist0[bmin-2];
    }

  for (int am34=bmin; am34<=bmax; am34++) {

    /* Construct the needed intermediate integrals. */
    double **vlist00 = vlist0[am34];
    I00 = vlist00[m];
    I10 = vlist01[m];
    I11 = vlist01[m+1];
    //I00 = build.int_v_list(0, am34, m);
    //I10 = build.int_v_list(0, am34 - 1, m);
    //I11 = build.int_v_list(0, am34 - 1, m + 1);
    if (am34>1) {
      I20 = vlist02[m];
      I21 = vlist02[m+1];
      //I20 = build.int_v_list(0, am34 - 2, m);
      //I21 = build.int_v_list(0, am34 - 2, m + 1);
      }
    vlist02 = vlist01;
    vlist01 = vlist00;

    /* The size of the group of primitives with ang. mom. = am34 - 1 */
    size34 = INT_NCART_NN(am34);
    size34m1 = INT_NCART_DEC(am34,size34);
    size34m2 = INT_NCART(am34-2);

    // Useful constants
    double p340_m_r30 = build.int_v_p340 - build.int_v_r30;
    double W0_m_p340 = build.int_v_W0 - build.int_v_p340;
    double p341_m_r31 = build.int_v_p341 - build.int_v_r31;
    double W1_m_p341 = build.int_v_W1 - build.int_v_p341;
    double p342_m_r32 = build.int_v_p342 - build.int_v_r32;
    double W2_m_p342 = build.int_v_W2 - build.int_v_p342;
    double oo2zeta34 = build.int_v_oo2zeta34;
    double zeta12_ooze = build.int_v_zeta12 * build.int_v_ooze;

    stack_alignment_check(&p340_m_r30, "buildprim_3: p340_m_r30");

    /* Construct the new integrals. */
    double *restrictxx I00o = I00; // points the current target integral
    I10o = I10;
    I11o = I11;
    //int cartindex34 = 0;
    // i34 == 0, k34 == 0, j34 = am34
    /* ------------------ Build from the y position. */
    /* I10 I11 and I21 */
    *I00o = *I10o * p341_m_r31 + *I11o * W1_m_p341;
    if (am34>1) {
      I20o = I20;
      I21o = I21;
      *I00o += (am34 - 1) * oo2zeta34 * (*I20o
                                         - *I21o * zeta12_ooze);
      }
    //cartindex34++;
    // i34 == 0, k34 >= 1
    // loop over a portion of the l=am34-1 integrals
    I00o = &I00o[1];
    for (ci34m1=0; ci34m1 1
    I00o = &I00o[1];
    // loop over a portion of the l=am34-2 integrals
    double k34m1_oo2zeta34 = oo2zeta34;
    for (ci34m2=0; ci34m2= 1
    I00o = &I00o[am34-1];
    //note: ci34m1 = INT_CARTINDEX(am34-1,i34-1,j34)
    for (ci34m1=0; ci34m1 1
    I00o = &I00o[am34];
    //note: ci34m2=INT_CARTINDEX(am34-2,i34-2,j34)
    ci34m2=0;
    double i34m1_oo2zeta34 = oo2zeta34;
    for (i34=2; i34<=am34; i34++) {
      for (k34=0; k34<=am34-i34; k34++) {
        /* I20 and I21 contrib */
        /* ------------------ Build from the x position. */
        I00o[ci34m2]
          +=  i34m1_oo2zeta34 * (I20o[ci34m2] - I21o[ci34m2] * zeta12_ooze);
        ci34m2++;
        }
      i34m1_oo2zeta34 += oo2zeta34;
      }
    //cartindex34 += size34m2;

    I00o = &I00o[size34m2];
    }
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/intv3/cartitv3.h0000644001335200001440000000415107452522322020760 0ustar  cljanssusers//
// cartitv3.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_intv3_cartitv3_h
#define _chemistry_qc_intv3_cartitv3_h

#include 

namespace sc {

class CartesianIterV3 : public CartesianIter {
  public:
    CartesianIterV3(int l) : CartesianIter(l) {}

    void start() {
      bfn_=a_=c_=0;
      b_=l_;
    }

    void next() {
      if (c_>1)-(j)-1);
    }
};

class RedundantCartesianSubIterV3 : public RedundantCartesianSubIter {
  public:
    RedundantCartesianSubIterV3(int l) : RedundantCartesianSubIter(l) {}

    int bfn() {
      int i = a();
      int j = b();
      int am = l();
      return (((((((am)+1)<<1)-(i))*((i)+1))>>1)-(j)-1);
    }
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/intv3/comp1e.cc0000644001335200001440000025350210243243134020542 0ustar  cljanssusers//
// comp1e.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

#define IN(i,j) ((i)==(j)?1:0)
#define SELECT(x1,x2,x3,s) (((s)==0)?x1:(((s)==1)?(x2):(x3)))

#define DEBUG_NUC_SHELL_DER 0
#define DEBUG_NUC_PRIM 0
#define DEBUG_NUC_SHELL 0

#define DEBUG_EFIELD_PRIM 0

/* ------------ Initialization of 1e routines. ------------------- */
/* This routine returns a buffer large enough to hold a shell doublet
 * of integrals (if order == 0) or derivative integrals (if order == 1).
 */
void
Int1eV3::int_initialize_1e(int flags, int order)
{
  int jmax1,jmax2,jmax;
  int scratchsize=0,nshell2;

  /* The efield routines look like derivatives so bump up order if
   * it is zero to allow efield integrals to be computed.
   */
  if (order == 0) order = 1;

  jmax1 = bs1_->max_angular_momentum();
  jmax2 = bs2_->max_angular_momentum();
  jmax = jmax1 + jmax2;

  fjt_ = new FJT(jmax + 2*order);

  nshell2 = bs1_->max_ncartesian_in_shell()*bs2_->max_ncartesian_in_shell();

  if (order == 0) {
    init_order = 0;
    scratchsize = nshell2;
    }
  else if (order == 1) {
    init_order = 1;
    scratchsize = nshell2*3;
    }
  else {
    ExEnv::errn() << scprintf("int_initialize_1e: invalid order: %d\n",order);
    exit(1);
    }

  buff = new double[scratchsize];
  cartesianbuffer = new double[scratchsize];
  cartesianbuffer_scratch = new double[scratchsize];

  inter.set_dim(jmax1+order+1,jmax2+order+1,jmax+2*order+1);
  efield_inter.set_dim(jmax1+order+1,jmax2+order+1,jmax+2*order+1);
  int i,j,m;
  for (i=0; i<=jmax1+order; i++) {
    int sizei = INT_NCART_NN(i);
    for (j=0; j<=jmax2+order; j++) {
      int sizej = INT_NCART_NN(j);
      for (m=0; m<=jmax+2*order-i-j; m++) {
        inter(i,j,m) = new double[sizei*sizej];
        efield_inter(i,j,m) = new double[sizei*sizej*3];
        }
      for (; m<=jmax+2*order; m++) {
        inter(i,j,m) = 0;
        efield_inter(i,j,m) = 0;
        }
      }
    }

  }

void
Int1eV3::int_done_1e()
{
  init_order = -1;
  delete[] buff;
  delete[] cartesianbuffer;
  delete[] cartesianbuffer_scratch;
  buff = 0;
  cartesianbuffer = 0;
  inter.delete_data();
  efield_inter.delete_data();
}


/* --------------------------------------------------------------- */
/* ------------- Routines for the overlap matrix ----------------- */
/* --------------------------------------------------------------- */

/* This computes the overlap integrals between functions in two shells.
 * The result is placed in the buffer.
 */
void
Int1eV3::overlap(int ish, int jsh)
{
  int c1,i1,j1,k1,c2,i2,j2,k2;
  int gc1,gc2;
  int index,index1,index2;

  c1 = bs1_->shell_to_center(ish);
  c2 = bs2_->shell_to_center(jsh);
  for (int xyz=0; xyz<3; xyz++) {
      A[xyz] = bs1_->r(c1,xyz);
      B[xyz] = bs2_->r(c2,xyz);
    }
  gshell1 = &bs1_->shell(ish);
  gshell2 = &bs2_->shell(jsh);
  index = 0;
  FOR_GCCART_GS(gc1,index1,i1,j1,k1,gshell1)
    FOR_GCCART_GS(gc2,index2,i2,j2,k2,gshell2)
      cartesianbuffer[index] = comp_shell_overlap(gc1,i1,j1,k1,gc2,i2,j2,k2);
      index++;
      END_FOR_GCCART_GS(index2)
    END_FOR_GCCART_GS(index1)

  transform_1e(integral_, cartesianbuffer, buff, gshell1, gshell2);
  }

/* This computes the overlap ints between functions in two shells.
 * The result is placed in the buffer.
 */
void
Int1eV3::overlap_1der(int ish, int jsh,
                      int idercs, int centernum)
{
  int i;
  int c1,c2;
  int ni,nj;

  if (!(init_order >= 0)) {
    ExEnv::errn() << scprintf("int_shell_overlap: one electron routines are not init'ed\n");
    exit(1);
    }

  Ref dercs;
  if (idercs == 0) dercs = bs1_;
  else dercs = bs2_;

  c1 = bs1_->shell_to_center(ish);
  c2 = bs2_->shell_to_center(jsh);
  for (int xyz=0; xyz<3; xyz++) {
      A[xyz] = bs1_->r(c1,xyz);
      B[xyz] = bs2_->r(c2,xyz);
    }
  gshell1 = &bs1_->shell(ish);
  gshell2 = &bs2_->shell(jsh);

  ni = gshell1->nfunction();
  nj = gshell2->nfunction();

#if 0
  ExEnv::outn() << scprintf("zeroing %d*%d*3 elements of buff\n",ni,nj);
#endif
  for (i=0; i dercs, int centernum)
{
  accum_shell_1der(buff,ish,jsh,dercs,centernum,&Int1eV3::comp_shell_overlap);
  }

/* Compute the overlap for the shell.  The arguments are the
 * cartesian exponents for centers 1 and 2.  The shell1 and shell2
 * globals are used. */
double
Int1eV3::comp_shell_overlap(int gc1, int i1, int j1, int k1,
                            int gc2, int i2, int j2, int k2)
{
  double exp1,exp2;
  int i,j,xyz;
  double result;
  double Pi;
  double oozeta;
  double AmB,AmB2;
  double tmp;

  if ((i1<0)||(j1<0)||(k1<0)||(i2<0)||(j2<0)||(k2<0)) return 0.0;

  /* Loop over the primitives in the shells. */
  result = 0.0;
  for (i=0; inprimitive(); i++) {
    for (j=0; jnprimitive(); j++) {

      /* Compute the intermediates. */
      exp1 = gshell1->exponent(i);
      exp2 = gshell2->exponent(j);
      oozeta = 1.0/(exp1 + exp2);
      oo2zeta = 0.5*oozeta;
      AmB2 = 0.0;
      for (xyz=0; xyz<3; xyz++) {
        Pi = oozeta*(exp1 * A[xyz] + exp2 * B[xyz]);
        PmA[xyz] = Pi - A[xyz];
        PmB[xyz] = Pi - B[xyz];
        AmB = A[xyz] - B[xyz];
        AmB2 += AmB*AmB;
        }
      ss =   pow(M_PI/(exp1+exp2),1.5)
           * exp(- oozeta * exp1 * exp2 * AmB2);
      tmp     =  gshell1->coefficient_unnorm(gc1,i)
               * gshell2->coefficient_unnorm(gc2,j)
               * comp_prim_overlap(i1,j1,k1,i2,j2,k2);
      if (exponent_weighted == 0) tmp *= exp1;
      else if (exponent_weighted == 1) tmp *= exp2;
      result += tmp;
      }
    }

  return result;
  }

/* Compute the overlap between two primitive functions. */
#if 0
double
Int1eV3::int_prim_overlap(shell_t *pshell1, shell_t *pshell2,
                          double *pA, double *pB,
                          int prim1, int prim2,
                          int i1, int j1, int k1,
                          int i2, int j2, int k2)
{
  int xyz;
  double Pi;
  double oozeta;
  double AmB,AmB2;

  /* Compute the intermediates. */
  oozeta = 1.0/(gshell1->exponent(prim1) + gshell2->exponent(prim2));
  oo2zeta = 0.5*oozeta;
  AmB2 = 0.0;
  for (xyz=0; xyz<3; xyz++) {
    Pi = oozeta*(gshell1->exponent(prim1) * A[xyz]
                 + gshell2->exponent(prim2) * B[xyz]);
    PmA[xyz] = Pi - A[xyz];
    PmB[xyz] = Pi - B[xyz];
    AmB = A[xyz] - B[xyz];
    AmB2 += AmB*AmB;
    }
  ss =   pow(M_PI/(gshell1->exponent(prim1)
                                +gshell2->exponent(prim2)),1.5)
       * exp(- oozeta * gshell1->exponent(prim1)
             * gshell2->exponent(prim2) * AmB2);
  return comp_prim_overlap(i1,j1,k1,i2,j2,k2);
  }
#endif

double
Int1eV3::comp_prim_overlap(int i1, int j1, int k1,
                         int i2, int j2, int k2)
{
  double result;

  if (i1) {
    result = PmA[0] * comp_prim_overlap(i1-1,j1,k1,i2,j2,k2);
    if (i1>1) result += oo2zeta*(i1-1) * comp_prim_overlap(i1-2,j1,k1,i2,j2,k2);
    if (i2>0) result += oo2zeta*i2 * comp_prim_overlap(i1-1,j1,k1,i2-1,j2,k2);
    return result;
    }
  if (j1) {
    result = PmA[1] * comp_prim_overlap(i1,j1-1,k1,i2,j2,k2);
    if (j1>1) result += oo2zeta*(j1-1) * comp_prim_overlap(i1,j1-2,k1,i2,j2,k2);
    if (j2>0) result += oo2zeta*j2 * comp_prim_overlap(i1,j1-1,k1,i2,j2-1,k2);
    return result;
    }
  if (k1) {
    result = PmA[2] * comp_prim_overlap(i1,j1,k1-1,i2,j2,k2);
    if (k1>1) result += oo2zeta*(k1-1) * comp_prim_overlap(i1,j1,k1-2,i2,j2,k2);
    if (k2>0) result += oo2zeta*k2 * comp_prim_overlap(i1,j1,k1-1,i2,j2,k2-1);
    return result;
    }

  if (i2) {
    result = PmB[0] * comp_prim_overlap(i1,j1,k1,i2-1,j2,k2);
    if (i2>1) result += oo2zeta*(i2-1) * comp_prim_overlap(i1,j1,k1,i2-2,j2,k2);
    if (i1>0) result += oo2zeta*i1 * comp_prim_overlap(i1-1,j1,k1,i2-1,j2,k2);
    return result;
    }
  if (j2) {
    result = PmB[1] * comp_prim_overlap(i1,j1,k1,i2,j2-1,k2);
    if (j2>1) result += oo2zeta*(j2-1) * comp_prim_overlap(i1,j1,k1,i2,j2-2,k2);
    if (j1>0) result += oo2zeta*j1 * comp_prim_overlap(i1,j1-1,k1,i2,j2-1,k2);
    return result;
    }
  if (k2) {
    result = PmB[2] * comp_prim_overlap(i1,j1,k1,i2,j2,k2-1);
    if (k2>1) result += oo2zeta*(k2-1) * comp_prim_overlap(i1,j1,k1,i2,j2,k2-2);
    if (k1>0) result += oo2zeta*k1 * comp_prim_overlap(i1,j1,k1-1,i2,j2,k2-1);
    return result;
    }

  return ss;
  }

/* --------------------------------------------------------------- */
/* ------------- Routines for the kinetic energy ----------------- */
/* --------------------------------------------------------------- */

/* This computes the kinetic energy integrals between functions in two shells.
 * The result is placed in the buffer.
 */
void
Int1eV3::kinetic(int ish, int jsh)
{
  int c1,i1,j1,k1,c2,i2,j2,k2;
  int cart1,cart2;
  int index;
  int gc1,gc2;

  c1 = bs1_->shell_to_center(ish);
  c2 = bs2_->shell_to_center(jsh);
  for (int xyz=0; xyz<3; xyz++) {
      A[xyz] = bs1_->r(c1,xyz);
      B[xyz] = bs2_->r(c2,xyz);
    }
  gshell1 = &bs1_->shell(ish);
  gshell2 = &bs2_->shell(jsh);
  index = 0;
  FOR_GCCART_GS(gc1,cart1,i1,j1,k1,gshell1)
    FOR_GCCART_GS(gc2,cart2,i2,j2,k2,gshell2)
      cartesianbuffer[index] = comp_shell_kinetic(gc1,i1,j1,k1,gc2,i2,j2,k2);
      index++;
      END_FOR_GCCART_GS(cart2)
    END_FOR_GCCART_GS(cart1)

  transform_1e(integral_, cartesianbuffer, buff, gshell1, gshell2);
  }

void
Int1eV3::int_accum_shell_kinetic(int ish, int jsh)
{
  int c1,i1,j1,k1,c2,i2,j2,k2;
  int cart1,cart2;
  int index;
  int gc1,gc2;

  c1 = bs1_->shell_to_center(ish);
  c2 = bs2_->shell_to_center(jsh);
  for (int xyz=0; xyz<3; xyz++) {
      A[xyz] = bs1_->r(c1,xyz);
      B[xyz] = bs2_->r(c2,xyz);
    }
  gshell1 = &bs1_->shell(ish);
  gshell2 = &bs2_->shell(jsh);
  index = 0;

  FOR_GCCART_GS(gc1,cart1,i1,j1,k1,gshell1)
    FOR_GCCART_GS(gc2,cart2,i2,j2,k2,gshell2)
      cartesianbuffer[index] = comp_shell_kinetic(gc1,i1,j1,k1,gc2,i2,j2,k2);
      index++;
      END_FOR_GCCART_GS(cart2)
    END_FOR_GCCART_GS(cart1)
  accum_transform_1e(integral_, cartesianbuffer, buff, gshell1, gshell2);
  }

/* This computes the kinetic energy derivative integrals between functions
 * in two shells.  The result is accumulated in the buffer which is ordered
 * atom 0 x, y, z, atom 1, ... .
 */
void
Int1eV3::int_accum_shell_kinetic_1der(int ish, int jsh,
                                      Ref dercs, int centernum)
{
  accum_shell_1der(buff,ish,jsh,dercs,centernum,&Int1eV3::comp_shell_kinetic);
  }

/* This computes the basis function part of 
 * generic derivative integrals between functions
 * in two shells.  The result is accumulated in the buffer which is ordered
 * atom 0 x, y, z, atom 1, ... .
 * The function used to compute the nonderivative integrals is shell_function.
 */
void
Int1eV3::accum_shell_1der(double *buff, int ish, int jsh,
                          Ref dercs, int centernum,
                          double (Int1eV3::*shell_function)
                          (int,int,int,int,int,int,int,int))
{
  int i;
  int gc1,gc2;
  int c1,i1,j1,k1,c2,i2,j2,k2;
  int index1,index2;
  double tmp[3];
  double *ctmp = cartesianbuffer;

  c1 = bs1_->shell_to_center(ish);
  c2 = bs2_->shell_to_center(jsh);
  for (int xyz=0; xyz<3; xyz++) {
      A[xyz] = bs1_->r(c1,xyz);
      B[xyz] = bs2_->r(c2,xyz);
    }
  gshell1 = &bs1_->shell(ish);
  gshell2 = &bs2_->shell(jsh);
  FOR_GCCART_GS(gc1,index1,i1,j1,k1,gshell1)
    FOR_GCCART_GS(gc2,index2,i2,j2,k2,gshell2)
      if ((bs1_==bs2_)&&(c1==c2)) {
        if (    three_center
             && !((bs1_==third_centers)&&(c1==third_centernum))
             && ((bs1_==dercs)&&(c1==centernum))) {
          for (i=0; i<3; i++) {
            /* Derivative wrt first shell. */
            exponent_weighted = 0;
            tmp[i] = 2.0 *
               (this->*shell_function)(gc1,i1+IN(i,0),j1+IN(i,1),k1+IN(i,2),gc2,i2,j2,k2);
            exponent_weighted = -1;
            if (SELECT(i1,j1,k1,i)) {
              tmp[i] -= SELECT(i1,j1,k1,i) *
                (this->*shell_function)(gc1,i1-IN(i,0),j1-IN(i,1),k1-IN(i,2),gc2,i2,j2,k2);
              }
            /* Derviative wrt second shell. */
            exponent_weighted = 1;
            tmp[i] += 2.0 *
               (this->*shell_function)(gc1,i1,j1,k1,gc2,i2+IN(i,0),j2+IN(i,1),k2+IN(i,2));
            exponent_weighted = -1;
            if (SELECT(i2,j2,k2,i)) {
              tmp[i] -= SELECT(i2,j2,k2,i) *
                (this->*shell_function)(gc1,i1,j1,k1,gc2,i2-IN(i,0),j2-IN(i,1),k2-IN(i,2));
              }
            }
	  }
        else {
          /* If there are two centers and they are the same, then we
           * use translational invariance to get a net contrib of 0.0 */
          for (i=0; i<3; i++) tmp[i] = 0.0;
          }
        }
      else if ((bs1_==dercs)&&(c1==centernum)) {
        for (i=0; i<3; i++) {
          exponent_weighted = 0;
          tmp[i] = 2.0 *
             (this->*shell_function)(gc1,i1+IN(i,0),j1+IN(i,1),k1+IN(i,2),gc2,i2,j2,k2);
          exponent_weighted = -1;
          if (SELECT(i1,j1,k1,i)) {
            tmp[i] -= SELECT(i1,j1,k1,i) *
              (this->*shell_function)(gc1,i1-IN(i,0),j1-IN(i,1),k1-IN(i,2),gc2,i2,j2,k2);
            }
          }
        }
      else if ((bs2_==dercs)&&(c2==centernum)) {
        for (i=0; i<3; i++) {
          exponent_weighted = 1;
          tmp[i] = 2.0 *
             (this->*shell_function)(gc1,i1,j1,k1,gc2,i2+IN(i,0),j2+IN(i,1),k2+IN(i,2));
          exponent_weighted = -1;
          if (SELECT(i2,j2,k2,i)) {
            tmp[i] -= SELECT(i2,j2,k2,i) *
              (this->*shell_function)(gc1,i1,j1,k1,gc2,i2-IN(i,0),j2-IN(i,1),k2-IN(i,2));
            }
          }
        }
      else {
        for (i=0; i<3; i++) tmp[i] = 0.0;
        }

      if (scale_shell_result) {
        for (i=0; i<3; i++) tmp[i] *= result_scale_factor;
        }

      for (i=0; i<3; i++) ctmp[i] = tmp[i];

      /* Increment the pointer to the xyz for the next atom. */
      ctmp += 3;
      END_FOR_GCCART_GS(index2)
    END_FOR_GCCART_GS(index1)

  accum_transform_1e_xyz(integral_,
                         cartesianbuffer, buff, gshell1, gshell2);
  }

/* This computes the basis function part of 
 * generic derivative integrals between functions
 * in two shells.  The result is accumulated in the buffer which is ordered
 * atom 0 x, y, z, atom 1, ... .
 * The function used to compute the nonderivative integrals is shell_function.
 */
void
Int1eV3::accum_shell_block_1der(double *buff, int ish, int jsh,
                                Ref dercs, int centernum,
                                void (Int1eV3::*shell_block_function)
                                  (int gc1, int a, int gc2, int b,
                                   int gcsize2, int gcoff1, int gcoff2,
                                   double coef, double *buffer))
{
  int i;
  int gc1,gc2;
  int c1,i1,j1,k1,c2,i2,j2,k2;
  int index1,index2;

  c1 = bs1_->shell_to_center(ish);
  c2 = bs2_->shell_to_center(jsh);

  int docenter1=0, docenter2=0;
  int equiv12 = (bs1_==bs2_)&&(c1==c2);
  int der1 = (bs1_==dercs)&&(c1==centernum);
  int der2 = (bs2_==dercs)&&(c2==centernum);
  if (!equiv12) {
    docenter1 = der1;
    docenter2 = der2;
    }
  else if (three_center) {
    int equiv123 = (bs1_==third_centers)&&(c1==third_centernum);
    if (!equiv123) {
      docenter1 = der1;
      docenter2 = der2;
      }
    }

  gshell1 = &bs1_->shell(ish);
  gshell2 = &bs2_->shell(jsh);
  int gcsize1 = gshell1->ncartesian();
  int gcsize2 = gshell2->ncartesian();
  memset(cartesianbuffer,0,sizeof(double)*gcsize1*gcsize2*3);

  if (!docenter1 && !docenter2) return;

  double coef;
  if (scale_shell_result) {
    coef = result_scale_factor;
    }
  else coef = 1.0;

  for (int xyz=0; xyz<3; xyz++) {
      A[xyz] = bs1_->r(c1,xyz);
      B[xyz] = bs2_->r(c2,xyz);
    }
  int gcoff1 = 0;
  for (gc1=0; gc1ncontraction(); gc1++) {
    int a = gshell1->am(gc1);
    int sizea = INT_NCART_NN(a);
    int sizeap1 = INT_NCART_NN(a+1);
    int sizeam1 = INT_NCART(a-1);
    int gcoff2 = 0;
    for (gc2=0; gc2ncontraction(); gc2++) {
      int b = gshell2->am(gc2);
      int sizeb = INT_NCART_NN(b);
      int sizebp1 = INT_NCART_NN(b+1);
      int sizebm1 = INT_NCART(b-1);
      /* Derivative wrt first shell. */
      if (docenter1) {
        exponent_weighted = 0;
        memset(cartesianbuffer_scratch,0,sizeof(double)*sizeap1*sizeb);
        (this->*shell_block_function)(gc1, a+1, gc2, b,
                                      sizeb, 0, 0,
                                      coef, cartesianbuffer_scratch);
        index1=0;
        FOR_CART(i1,j1,k1,a) {
          index2=0;
          FOR_CART(i2,j2,k2,b) {
            double *ctmp = &cartesianbuffer[((index1+gcoff1)*gcsize2
                                             +index2+gcoff2)*3];
            for (i=0; i<3; i++) {
              int ind = INT_CARTINDEX(a+1,i1+IN(i,0),j1+IN(i,1));
              *ctmp++ += 2.0*cartesianbuffer_scratch[ind*sizeb+index2];
              }
            index2++;
            } END_FOR_CART;
          index1++;
          } END_FOR_CART;

        if (a) {
          exponent_weighted = -1;
          memset(cartesianbuffer_scratch,0,sizeof(double)*sizeam1*sizeb);
          (this->*shell_block_function)(gc1, a-1, gc2, b,
                                        sizeb, 0, 0,
                                        coef, cartesianbuffer_scratch);
          index1=0;
          FOR_CART(i1,j1,k1,a) {
            index2=0;
            FOR_CART(i2,j2,k2,b) {
              double *ctmp = &cartesianbuffer[((index1+gcoff1)*gcsize2
                                               +index2+gcoff2)*3];
              for (i=0; i<3; i++) {
                int sel = SELECT(i1,j1,k1,i);
                if (sel) {
                  int ind = INT_CARTINDEX(a-1,i1-IN(i,0),j1-IN(i,1));
                  ctmp[i] -= sel * cartesianbuffer_scratch[ind*sizeb+index2];
                  }
                }
              index2++;
              } END_FOR_CART;
            index1++;
            } END_FOR_CART;
          }
        }
      if (docenter2) {
        /* Derviative wrt second shell. */
        exponent_weighted = 1;
        memset(cartesianbuffer_scratch,0,sizeof(double)*sizea*sizebp1);
        (this->*shell_block_function)(gc1, a, gc2, b+1,
                                      sizebp1, 0, 0,
                                      coef, cartesianbuffer_scratch);
        index1=0;
        FOR_CART(i1,j1,k1,a) {
          index2=0;
          FOR_CART(i2,j2,k2,b) {
            double *ctmp = &cartesianbuffer[((index1+gcoff1)*gcsize2
                                             +index2+gcoff2)*3];
            for (i=0; i<3; i++) {
              int ind = INT_CARTINDEX(b+1,i2+IN(i,0),j2+IN(i,1));
              *ctmp++ += 2.0*cartesianbuffer_scratch[index1*sizebp1+ind];
              }
            index2++;
            } END_FOR_CART;
          index1++;
          } END_FOR_CART;

        if (b) {
          exponent_weighted = -1;
          memset(cartesianbuffer_scratch,0,sizeof(double)*sizea*sizebm1);
          (this->*shell_block_function)(gc1, a, gc2, b-1,
                                        sizebm1, 0, 0,
                                        coef, cartesianbuffer_scratch);
          index1=0;
          FOR_CART(i1,j1,k1,a) {
            index2=0;
            FOR_CART(i2,j2,k2,b) {
              double *ctmp = &cartesianbuffer[((index1+gcoff1)*gcsize2
                                               +index2+gcoff2)*3];
              for (i=0; i<3; i++) {
                int sel = SELECT(i2,j2,k2,i);
                if (sel) {
                  int ind = INT_CARTINDEX(b-1,i2-IN(i,0),j2-IN(i,1));
                  ctmp[i] -= sel * cartesianbuffer_scratch[index1*sizebm1+ind];
                  }
                }
              index2++;
              } END_FOR_CART;
            index1++;
            } END_FOR_CART;
          }
        }
      gcoff2 += INT_NCART_NN(b);
      }
    gcoff1 += INT_NCART_NN(a);
    }

  accum_transform_1e_xyz(integral_,
                         cartesianbuffer, buff, gshell1, gshell2);

#if DEBUG_NUC_SHELL_DER
  double *fastbuff = cartesianbuffer;
  cartesianbuffer = new double[gcsize1*gcsize2*3];
  double *junkbuff = new double[gcsize1*gcsize2*3];
  memset(junkbuff,0,sizeof(double)*gcsize1*gcsize2*3);
  accum_shell_1der(junkbuff,ish,jsh,dercs,centernum,
                   &Int1eV3::comp_shell_nuclear);
  delete[] junkbuff;
  int index = 0;
  for (i=0; i1.0e-12) {
              ExEnv::outn() << " **";
            }
          ExEnv::outn() << endl;
        }
    }
  delete[] cartesianbuffer;
  cartesianbuffer = fastbuff;
#endif
  }

/* Compute the kinetic energy for the shell.  The arguments are the
 * cartesian exponents for centers 1 and 2.  The shell1 and shell2
 * globals are used. */
double
Int1eV3::comp_shell_kinetic(int gc1, int i1, int j1, int k1,
                          int gc2, int i2, int j2, int k2)
{
  int i,j,xyz;
  double result;
  double Pi;
  double oozeta;
  double AmB,AmB2;
  double tmp;

  /* Loop over the primitives in the shells. */
  result = 0.0;
  for (i=0; inprimitive(); i++) {
    for (j=0; jnprimitive(); j++) {

      /* Compute the intermediates. */
      oo2zeta_a = 0.5/gshell1->exponent(i);
      oo2zeta_b = 0.5/gshell2->exponent(j);
      oozeta = 1.0/(gshell1->exponent(i) + gshell2->exponent(j));
      oo2zeta = 0.5*oozeta;
      xi = oozeta * gshell1->exponent(i) * gshell2->exponent(j);
      AmB2 = 0.0;
      for (xyz=0; xyz<3; xyz++) {
        Pi = oozeta*(gshell1->exponent(i) * A[xyz]
                     + gshell2->exponent(j) * B[xyz]);
        PmA[xyz] = Pi - A[xyz];
        PmB[xyz] = Pi - B[xyz];
        AmB = A[xyz] - B[xyz];
        AmB2 += AmB*AmB;
        }
      /* The s integral kinetic energy. */
      ss =   pow(M_PI/(gshell1->exponent(i)
                                    +gshell2->exponent(j)),1.5)
           * exp(- xi * AmB2);
      sTs =  ss
           * xi
           * (3.0 - 2.0 * xi * AmB2);
      tmp     =  gshell1->coefficient_unnorm(gc1,i)
               * gshell2->coefficient_unnorm(gc2,j)
               * comp_prim_kinetic(i1,j1,k1,i2,j2,k2);
      if (exponent_weighted == 0) tmp *= gshell1->exponent(i);
      else if (exponent_weighted == 1) tmp *= gshell2->exponent(j);
      result += tmp;
      }
    }

  return result;
  }

double
Int1eV3::comp_prim_kinetic(int i1, int j1, int k1,
                         int i2, int j2, int k2)
{
  double tmp;
  double result;

  if (i1) {
    result = PmA[0] * comp_prim_kinetic(i1-1,j1,k1,i2,j2,k2);
    if (i1>1) result += oo2zeta*(i1-1)*comp_prim_kinetic(i1-2,j1,k1,i2,j2,k2);
    if (i2) result += oo2zeta*i2*comp_prim_kinetic(i1-1,j1,k1,i2-1,j2,k2);
    tmp = comp_prim_overlap(i1,j1,k1,i2,j2,k2);
    if (i1>1) tmp -= oo2zeta_a*(i1-1)*comp_prim_overlap(i1-2,j1,k1,i2,j2,k2);
    result += 2.0 * xi * tmp;
    return result;
    }
  if (j1) {
    result = PmA[1] * comp_prim_kinetic(i1,j1-1,k1,i2,j2,k2);
    if (j1>1) result += oo2zeta*(j1-1)*comp_prim_kinetic(i1,j1-2,k1,i2,j2,k2);
    if (j2) result += oo2zeta*j2*comp_prim_kinetic(i1,j1-1,k1,i2,j2-1,k2);
    tmp = comp_prim_overlap(i1,j1,k1,i2,j2,k2);
    if (j1>1) tmp -= oo2zeta_a*(j1-1)*comp_prim_overlap(i1,j1-2,k1,i2,j2,k2);
    result += 2.0 * xi * tmp;
    return result;
    }
  if (k1) {
    result = PmA[2] * comp_prim_kinetic(i1,j1,k1-1,i2,j2,k2);
    if (k1>1) result += oo2zeta*(k1-1)*comp_prim_kinetic(i1,j1,k1-2,i2,j2,k2);
    if (k2) result += oo2zeta*k2*comp_prim_kinetic(i1,j1,k1-1,i2,j2,k2-1);
    tmp = comp_prim_overlap(i1,j1,k1,i2,j2,k2);
    if (k1>1) tmp -= oo2zeta_a*(k1-1)*comp_prim_overlap(i1,j1,k1-2,i2,j2,k2);
    result += 2.0 * xi * tmp;
    return result;
    }
  if (i2) {
    result = PmB[0] * comp_prim_kinetic(i1,j1,k1,i2-1,j2,k2);
    if (i2>1) result += oo2zeta*(i2-1)*comp_prim_kinetic(i1,j1,k1,i2-2,j2,k2);
    if (i1) result += oo2zeta*i1*comp_prim_kinetic(i1-1,j1,k1,i2-1,j2,k2);
    tmp = comp_prim_overlap(i1,j1,k1,i2,j2,k2);
    if (i2>1) tmp -= oo2zeta_b*(i2-1)*comp_prim_overlap(i1,j1,k1,i2-2,j2,k2);
    result += 2.0 * xi * tmp;
    return result;
    }
  if (j2) {
    result = PmB[1] * comp_prim_kinetic(i1,j1,k1,i2,j2-1,k2);
    if (j2>1) result += oo2zeta*(j2-1)*comp_prim_kinetic(i1,j1,k1,i2,j2-2,k2);
    if (j1) result += oo2zeta*i1*comp_prim_kinetic(i1,j1-1,k1,i2,j2-1,k2);
    tmp = comp_prim_overlap(i1,j1,k1,i2,j2,k2);
    if (j2>1) tmp -= oo2zeta_b*(j2-1)*comp_prim_overlap(i1,j1,k1,i2,j2-2,k2);
    result += 2.0 * xi * tmp;
    return result;
    }
  if (k2) {
    result = PmB[2] * comp_prim_kinetic(i1,j1,k1,i2,j2,k2-1);
    if (k2>1) result += oo2zeta*(k2-1)*comp_prim_kinetic(i1,j1,k1,i2,j2,k2-2);
    if (k1) result += oo2zeta*i1*comp_prim_kinetic(i1,j1,k1-1,i2,j2,k2-1);
    tmp = comp_prim_overlap(i1,j1,k1,i2,j2,k2);
    if (k2>1) tmp -= oo2zeta_b*(k2-1)*comp_prim_overlap(i1,j1,k1,i2,j2,k2-2);
    result += 2.0 * xi * tmp;
    return result;
    }

  return sTs;
  }

/* --------------------------------------------------------------- */
/* ------------- Routines for the nuclear attraction ------------- */
/* --------------------------------------------------------------- */

/* This computes the nuclear attraction derivative integrals between functions
 * in two shells.  The result is accumulated in the buffer which is ordered
 * atom 0 x, y, z, atom 1, ... .
 */
void
Int1eV3::int_accum_shell_nuclear_1der(int ish, int jsh,
                                      Ref dercs, int centernum)
{
  int_accum_shell_nuclear_hf_1der(ish,jsh,dercs,centernum);
  int_accum_shell_nuclear_nonhf_1der(ish,jsh,dercs,centernum);
  }

/* A correction to the Hellman-Feynman part is computed which
 * is not included in the original HF routine.  This is only needed
 * if the real Hellman-Feynman forces are desired, because the sum
 * of the hf_1der and nonhf_1der forces are still correct.
 */
void
Int1eV3::int_accum_shell_nuclear_hfc_1der(int ish, int jsh,
                                          Ref dercs,
                                          int centernum)
{
  /* If both ish and jsh are not on the der center,
   * then there's no correction. */
  if (!(  (bs1_==dercs)
        &&(bs2_==dercs)
        &&(bs1_->shell_to_center(ish)==centernum)
        &&(bs2_->shell_to_center(jsh)==centernum))) {
    return;
    }

  /* Compute the nuc attr part of the nuclear derivative for three equal
   * centers. */
  scale_shell_result = 1;
  result_scale_factor = -bs1_->molecule()->charge(centernum);
  for (int xyz=0; xyz<3; xyz++) {
      C[xyz] = bs1_->r(centernum,xyz);
    }
  accum_shell_efield(buff,ish,jsh);
  scale_shell_result = 0;

  }

/* This computes the nuclear attraction derivative integrals between functions
 * in two shells.  The result is accumulated in the buffer which is ordered
 * atom 0 x, y, z, atom 1, ... .  Only the Hellman-Feynman part is computed.
 */
void
Int1eV3::int_accum_shell_nuclear_hf_1der(int ish, int jsh,
                                         Ref dercs,
                                         int centernum)
{

  /* If both ish and jsh are on the der center, then the contrib is zero. */
  if (  (bs1_==dercs)
      &&(bs2_==dercs)
      &&(bs1_->shell_to_center(ish)==centernum)
      &&(bs2_->shell_to_center(jsh)==centernum)) {
    return;
    }

  /* Compute the nuc attr part of the nuclear derivative. */
  if (bs1_ == dercs) {
    scale_shell_result = 1;
    result_scale_factor= -bs1_->molecule()->charge(centernum);
    for (int xyz=0; xyz<3; xyz++) {
        C[xyz] = bs1_->r(centernum,xyz);
      }
    //accum_shell_efield(buff,ish,jsh);
    accum_shell_block_efield(buff,ish,jsh);
    scale_shell_result = 0;
    }
  else if (bs2_ == dercs) {
    scale_shell_result = 1;
    result_scale_factor= -bs2_->molecule()->charge(centernum);
    for (int xyz=0; xyz<3; xyz++) {
        C[xyz] = bs2_->r(centernum,xyz);
      }
    //accum_shell_efield(buff,ish,jsh);
    accum_shell_block_efield(buff,ish,jsh);
    scale_shell_result = 0;
    }

  }

/* This computes the nuclear attraction derivative integrals between functions
 * in two shells.  The result is accumulated in the buffer which is ordered
 * atom 0 x, y, z, atom 1, ... .  Only the non Hellman-Feynman part is computed.
 */
void
Int1eV3::int_accum_shell_nuclear_nonhf_1der(int ish, int jsh,
                                            Ref dercs,
                                            int centernum)
{
  int i;

  /* Get the basis function part of the nuclear derivative. */
  three_center = 1;
  third_centers = bs1_;
  for (i=0; incenter(); i++) {
    third_centernum = i;
    for (int xyz=0; xyz<3; xyz++) {
        C[xyz] = bs1_->r(i,xyz);
      }
    scale_shell_result = 1;
    result_scale_factor = -bs1_->molecule()->charge(i);
    //accum_shell_1der(buff,ish,jsh,dercs,centernum,
    //                 &Int1eV3::comp_shell_nuclear);
    accum_shell_block_1der(buff,ish,jsh,dercs,centernum,
                           &Int1eV3::comp_shell_block_nuclear);
    scale_shell_result = 0;
    }
  if (bs2_!=bs1_) {
    third_centers = bs2_;
    for (i=0; incenter(); i++) {
      third_centernum = i;
      for (int xyz=0; xyz<3; xyz++) {
          C[xyz] = bs2_->r(i,xyz);
        }
      scale_shell_result = 1;
      result_scale_factor = -bs2_->molecule()->charge(i);
      //accum_shell_1der(buff,ish,jsh,dercs,centernum,
      //                 &Int1eV3::comp_shell_nuclear);
      accum_shell_block_1der(buff,ish,jsh,dercs,centernum,
                             &Int1eV3::comp_shell_block_nuclear);
      scale_shell_result = 0;
      }
    }
  three_center = 0;

  }

/* This computes the efield integrals between functions in two shells.
 * The result is accumulated in the buffer in the form bf1 x y z, bf2
 * x y z, etc.
 */
void
Int1eV3::int_accum_shell_efield(int ish, int jsh,
                                double *position)
{
  scale_shell_result = 0;
  for (int xyz=0; xyz<3; xyz++) {
      C[xyz] = position[xyz];
    }
  accum_shell_efield(buff,ish,jsh);
}

/* This computes the efield integrals between functions in two shells.
 * The result is accumulated in the buffer in the form bf1 x y z, bf2
 * x y z, etc.  The globals scale_shell_result, result_scale_factor,
 * and C must be set before this is called.
 */
void
Int1eV3::accum_shell_efield(double *buff, int ish, int jsh)
{
  int i;
  int c1,i1,j1,k1,c2,i2,j2,k2;
  double efield[3];
  int gc1,gc2;
  int index1,index2;
  double *tmp = cartesianbuffer;

  if (!(init_order >= 1)) {
    ExEnv::errn() << scprintf("accum_shell_efield: one electron routines are not init'ed\n");
    exit(1);
    }

  c1 = bs1_->shell_to_center(ish);
  c2 = bs2_->shell_to_center(jsh);
  for (int xyz=0; xyz<3; xyz++) {
      A[xyz] = bs1_->r(c1,xyz);
      B[xyz] = bs2_->r(c2,xyz);
    }
  gshell1 = &bs1_->shell(ish);
  gshell2 = &bs2_->shell(jsh);

  FOR_GCCART_GS(gc1,index1,i1,j1,k1,gshell1)
    FOR_GCCART_GS(gc2,index2,i2,j2,k2,gshell2)
      comp_shell_efield(efield,gc1,i1,j1,k1,gc2,i2,j2,k2);
      if (scale_shell_result) {
        for (i=0; i<3; i++) efield[i] *= result_scale_factor;
        }
      for (i=0; i<3; i++) tmp[i] = efield[i];
      tmp += 3;
      END_FOR_GCCART_GS(index2)
    END_FOR_GCCART_GS(index1)

  accum_transform_1e_xyz(integral_,
                         cartesianbuffer, buff, gshell1, gshell2);
  }

/* This computes the efield integrals between functions in two shells.
 * The result is accumulated in the buffer in the form bf1 x y z, bf2
 * x y z, etc.  The globals scale_shell_result, result_scale_factor,
 * and C must be set before this is called.
 */
void
Int1eV3::accum_shell_block_efield(double *buff, int ish, int jsh)
{
  int c1,c2;
  int gc1,gc2;

  if (!(init_order >= 1)) {
    ExEnv::errn() << scprintf("accum_shell_efield: one electron routines are not init'ed\n");
    exit(1);
    }

  c1 = bs1_->shell_to_center(ish);
  c2 = bs2_->shell_to_center(jsh);
  for (int xyz=0; xyz<3; xyz++) {
      A[xyz] = bs1_->r(c1,xyz);
      B[xyz] = bs2_->r(c2,xyz);
    }
  gshell1 = &bs1_->shell(ish);
  gshell2 = &bs2_->shell(jsh);

  double coef;
  if (scale_shell_result) coef = result_scale_factor;
  else coef = 1.0;

  int gcsize1 = gshell1->ncartesian();
  int gcsize2 = gshell2->ncartesian();
  memset(cartesianbuffer,0,sizeof(double)*gcsize1*gcsize2*3);
  int gcoff1 = 0;
  for (gc1=0; gc1ncontraction(); gc1++) {
    int a = gshell1->am(gc1);
    int sizea = INT_NCART_NN(a);
    int gcoff2 = 0;
    for (gc2=0; gc2ncontraction(); gc2++) {
      int b = gshell2->am(gc2);
      int sizeb = INT_NCART_NN(b);
      comp_shell_block_efield(gc1,a,gc2,b,
                              gcsize2, gcoff1, gcoff2,
                              coef, cartesianbuffer);
      gcoff2 += sizeb;
      }
    gcoff1 += sizea;
    }

  accum_transform_1e_xyz(integral_,
                         cartesianbuffer, buff, gshell1, gshell2);
  }

/* This computes the efield integrals between functions in two shells.
 * The result is placed in the buffer in the form bf1 x y z, bf2
 * x y z, etc.
 */
void
Int1eV3::efield(int ish, int jsh, double *position)
{
  scale_shell_result = 0;
  int xyz;

  for (xyz=0; xyz<3; xyz++) {
      C[xyz] = position[xyz];
    }

  int i;
  int c1,i1,j1,k1,c2,i2,j2,k2;
  double efield[3];
  int gc1,gc2;
  int index1,index2;
  double *tmp = cartesianbuffer;

  if (!(init_order >= 1)) {
    ExEnv::errn() << scprintf("Int1eV3::efield one electron routines are not ready\n");
    exit(1);
    }

  c1 = bs1_->shell_to_center(ish);
  c2 = bs2_->shell_to_center(jsh);
  for (xyz=0; xyz<3; xyz++) {
      A[xyz] = bs1_->r(c1,xyz);
      B[xyz] = bs2_->r(c2,xyz);
    }
  gshell1 = &bs1_->shell(ish);
  gshell2 = &bs2_->shell(jsh);

  FOR_GCCART_GS(gc1,index1,i1,j1,k1,gshell1)
    FOR_GCCART_GS(gc2,index2,i2,j2,k2,gshell2)
      comp_shell_efield(efield,gc1,i1,j1,k1,gc2,i2,j2,k2);
      if (scale_shell_result) {
        for (i=0; i<3; i++) efield[i] *= result_scale_factor;
        }
      for (i=0; i<3; i++) tmp[i] = efield[i];
      tmp += 3;
      END_FOR_GCCART_GS(index2)
    END_FOR_GCCART_GS(index1)

  transform_1e_xyz(integral_,
                   cartesianbuffer, buff, gshell1, gshell2);
}

/* This slowly computes the nuc rep energy integrals between functions in
 * two shells.  The result is placed in the buffer.  */
void
Int1eV3::nuclear_slow(int ish, int jsh)
{
  int i;
  int c1,i1,j1,k1,c2,i2,j2,k2;
  int index;
  int gc1,gc2;
  int cart1,cart2;

  if (!(init_order >= 0)) {
    ExEnv::errn() << scprintf("int_shell_nuclear: one electron routines are not init'ed\n");
    exit(1);
    }

  c1 = bs1_->shell_to_center(ish);
  c2 = bs2_->shell_to_center(jsh);
  for (int xyz=0; xyz<3; xyz++) {
      A[xyz] = bs1_->r(c1,xyz);
      B[xyz] = bs2_->r(c2,xyz);
    }
  gshell1 = &bs1_->shell(ish);
  gshell2 = &bs2_->shell(jsh);
  index = 0;

  FOR_GCCART_GS(gc1,cart1,i1,j1,k1,gshell1)
    FOR_GCCART_GS(gc2,cart2,i2,j2,k2,gshell2)
      cartesianbuffer[index] = 0.0;
      /* Loop thru the centers on bs1_. */
      for (i=0; incenter(); i++) {
        for (int xyz=0; xyz<3; xyz++) {
          C[xyz] = bs1_->r(i,xyz);
          }
        cartesianbuffer[index] -= comp_shell_nuclear(gc1,i1,j1,k1,gc2,i2,j2,k2)
                       * bs1_->molecule()->charge(i);
        }
      /* Loop thru the centers on bs2_ if necessary. */
      if (bs2_ != bs1_) {
        for (i=0; incenter(); i++) {
          for (int xyz=0; xyz<3; xyz++) {
            C[xyz] = bs2_->r(i,xyz);
            }
          cartesianbuffer[index]-=comp_shell_nuclear(gc1,i1,j1,k1,gc2,i2,j2,k2)
                         * bs2_->molecule()->charge(i);
          }
        }
      index++;
      END_FOR_GCCART_GS(cart2)
    END_FOR_GCCART_GS(cart1)

  transform_1e(integral_,
               cartesianbuffer, buff, gshell1, gshell2);
  }

/* This computes the nuc rep energy integrals between functions in two
 * shells.  The result is placed in the buffer.  */
void
Int1eV3::nuclear(int ish, int jsh)
{
  int i;
  int c1,c2;
  int gc1,gc2;

  if (!(init_order >= 0)) {
    ExEnv::errn() << scprintf("int_shell_nuclear: one electron routines are not init'ed\n");
    exit(1);
    }

  c1 = bs1_->shell_to_center(ish);
  c2 = bs2_->shell_to_center(jsh);
  for (int xyz=0; xyz<3; xyz++) {
      A[xyz] = bs1_->r(c1,xyz);
      B[xyz] = bs2_->r(c2,xyz);
    }
  gshell1 = &bs1_->shell(ish);
  gshell2 = &bs2_->shell(jsh);

  int ni = gshell1->ncartesian();
  int nj = gshell2->ncartesian();
  memset(cartesianbuffer,0,sizeof(double)*ni*nj);

  int offi = 0;
  for (gc1=0; gc1ncontraction(); gc1++) {
    int a = gshell1->am(gc1);
    int offj = 0;
    for (gc2=0; gc2ncontraction(); gc2++) {
      int b = gshell2->am(gc2);
      /* Loop thru the centers on bs1_. */
      for (i=0; incenter(); i++) {
        double charge = bs1_->molecule()->charge(i);
        for (int xyz=0; xyz<3; xyz++) C[xyz] = bs1_->r(i,xyz);
        comp_shell_block_nuclear(gc1, a, gc2, b,
                                 nj, offi, offj,
                                 -charge, cartesianbuffer);
        }
      /* Loop thru the centers on bs2_ if necessary. */
      if (bs2_ != bs1_) {
        for (i=0; incenter(); i++) {
          double charge = bs2_->molecule()->charge(i);
          for (int xyz=0; xyz<3; xyz++) C[xyz] = bs2_->r(i,xyz);
          comp_shell_block_nuclear(gc1, a, gc2, b,
                                   nj, offi, offj,
                                   -charge, cartesianbuffer);
          }
        }
      offj += INT_NCART_NN(b);
      }
    offi += INT_NCART_NN(a);
    }

#if DEBUG_NUC_SHELL
  double *fastbuf = new double[ni*nj];
  memcpy(fastbuf,cartesianbuffer,sizeof(double)*ni*nj);
  nuclear_slow(ish,jsh);

  index = 0;
  int cart1, cart2;
  FOR_GCCART_GS(gc1,cart1,i1,j1,k1,gshell1) {
    FOR_GCCART_GS(gc2,cart2,i2,j2,k2,gshell2) {
      double fast = fastbuf[index];
      double slow = cartesianbuffer[index];
      if (fabs(fast-slow)>1.0e-12) {
        ExEnv::outn() << scprintf("NUC SHELL FINAL: %d (%d %d %d) %d (%d %d %d): ",
                         gc1, i1,j1,k1, gc2, i2,j2,k2)
             << scprintf(" % 20.15f % 20.15f",
                         fast, slow)
             << endl;
        }
      index++;
      } END_FOR_GCCART_GS(cart2);
    } END_FOR_GCCART_GS(cart1);

  memcpy(cartesianbuffer,fastbuf,sizeof(double)*ni*nj);
  delete[] fastbuf;
#endif

  transform_1e(integral_,
               cartesianbuffer, buff, gshell1, gshell2);
  }

/* This computes the integrals between functions in two shells for
 * a point charge interaction operator.
 * The result is placed in the buffer.
 */
void
Int1eV3::int_accum_shell_point_charge(int ish, int jsh,
                                      int ncharge, const double* charge,
                                      const double*const* position)
{
  int i;
  int c1,i1,j1,k1,c2,i2,j2,k2;
  int index;
  int gc1,gc2;
  int cart1,cart2;
  double tmp;

  if (!(init_order >= 0)) {
    ExEnv::errn() << scprintf("int_shell_pointcharge: one electron routines are not init'ed\n");
    exit(1);
    }

  c1 = bs1_->shell_to_center(ish);
  c2 = bs2_->shell_to_center(jsh);
  for (int xyz=0; xyz<3; xyz++) {
      A[xyz] = bs1_->r(c1,xyz);
      B[xyz] = bs2_->r(c2,xyz);
    }
  gshell1 = &bs1_->shell(ish);
  gshell2 = &bs2_->shell(jsh);
  index = 0;

  FOR_GCCART_GS(gc1,cart1,i1,j1,k1,gshell1)
    FOR_GCCART_GS(gc2,cart2,i2,j2,k2,gshell2)
      /* Loop thru the point charges. */
      tmp = 0.0;
      for (i=0; i= 0)) {
    ExEnv::errn() << scprintf("Int1eV3::point_charge: one electron routines are not init'ed\n");
    exit(1);
    }

  c1 = bs1_->shell_to_center(ish);
  c2 = bs2_->shell_to_center(jsh);
  for (int xyz=0; xyz<3; xyz++) {
      A[xyz] = bs1_->r(c1,xyz);
      B[xyz] = bs2_->r(c2,xyz);
    }
  gshell1 = &bs1_->shell(ish);
  gshell2 = &bs2_->shell(jsh);
  index = 0;

  FOR_GCCART_GS(gc1,cart1,i1,j1,k1,gshell1)
    FOR_GCCART_GS(gc2,cart2,i2,j2,k2,gshell2)
      cartesianbuffer[index] = 0.0;
      /* Loop thru the point charges. */
      for (i=0; i= 0)) {
    ExEnv::errn() << scprintf("hcore: one electron routines are not init'ed\n");
    exit(1);
    }

  c1 = bs1_->shell_to_center(ish);
  c2 = bs2_->shell_to_center(jsh);
  for (int xyz=0; xyz<3; xyz++) {
      A[xyz] = bs1_->r(c1,xyz);
      B[xyz] = bs2_->r(c2,xyz);
    }
  gshell1 = &bs1_->shell(ish);
  gshell2 = &bs2_->shell(jsh);

  index = 0;
  FOR_GCCART_GS(gc1,cart1,i1,j1,k1,gshell1)
    FOR_GCCART_GS(gc2,cart2,i2,j2,k2,gshell2)
      cartesianbuffer[index] = comp_shell_kinetic(gc1,i1,j1,k1,gc2,i2,j2,k2);
      /* Loop thru the centers on bs1_. */
      for (i=0; incenter(); i++) {
        for (int xyz=0; xyz<3; xyz++) {
          C[xyz] = bs1_->r(i,xyz);
          }
        cartesianbuffer[index] -= comp_shell_nuclear(gc1,i1,j1,k1,gc2,i2,j2,k2)
                                * bs1_->molecule()->charge(i);
        }
      /* Loop thru the centers on bs2_ if necessary. */
      if (bs2_ != bs1_) {
        for (i=0; incenter(); i++) {
          for (int xyz=0; xyz<3; xyz++) {
            C[xyz] = bs2_->r(i,xyz);
            }
          cartesianbuffer[index]-=comp_shell_nuclear(gc1,i1,j1,k1,gc2,i2,j2,k2)
                                * bs2_->molecule()->charge(i);
          }
        }
      index++;
      END_FOR_GCCART_GS(cart2)
    END_FOR_GCCART_GS(cart1)

  transform_1e(integral_,
               cartesianbuffer, buff, gshell1, gshell2);
  }

/* This computes the 1e Hamiltonian deriv ints between functions in two shells.
 * The result is placed in the buffer.
 */
void
Int1eV3::hcore_1der(int ish, int jsh,
                    int idercs, int centernum)
{
  int i;
  int c1,c2;
  int ni,nj;

  if (!(init_order >= 0)) {
    ExEnv::errn() << scprintf("int_shell_hcore: one electron routines are not init'ed\n");
    exit(1);
    }

  Ref dercs;
  if (idercs == 0) dercs = bs1_;
  else dercs = bs2_;

  c1 = bs1_->shell_to_center(ish);
  c2 = bs2_->shell_to_center(jsh);
  for (int xyz=0; xyz<3; xyz++) {
      A[xyz] = bs1_->r(c1,xyz);
      B[xyz] = bs2_->r(c2,xyz);
    }
  gshell1 = &bs1_->shell(ish);
  gshell2 = &bs2_->shell(jsh);

  ni = gshell1->nfunction();
  nj = gshell2->nfunction();

  for (i=0; i= 0)) {
    ExEnv::errn() << scprintf("int_shell_kinetic: one electron routines are not init'ed\n");
    exit(1);
    }

  Ref dercs;
  if (idercs == 0) dercs = bs1_;
  else dercs = bs2_;

  c1 = bs1_->shell_to_center(ish);
  c2 = bs2_->shell_to_center(jsh);
  for (int xyz=0; xyz<3; xyz++) {
      A[xyz] = bs1_->r(c1,xyz);
      B[xyz] = bs2_->r(c2,xyz);
    }
  gshell1 = &bs1_->shell(ish);
  gshell2 = &bs2_->shell(jsh);

  ni = gshell1->nfunction();
  nj = gshell2->nfunction();

  for (i=0; i= 0)) {
    ExEnv::errn() << scprintf("int_shell_nuclear: one electron routines are not init'ed\n");
    exit(1);
    }

  Ref dercs;
  if (idercs == 0) dercs = bs1_;
  else dercs = bs2_;

  c1 = bs1_->shell_to_center(ish);
  c2 = bs2_->shell_to_center(jsh);
  for (int xyz=0; xyz<3; xyz++) {
      A[xyz] = bs1_->r(c1,xyz);
      B[xyz] = bs2_->r(c2,xyz);
    }
  gshell1 = &bs1_->shell(ish);
  gshell2 = &bs2_->shell(jsh);

  ni = gshell1->nfunction();
  nj = gshell2->nfunction();

  for (i=0; i dercs, int centernum)
{
  int i;
  int c1,c2;
  int ni,nj;

  if (!(init_order >= 0)) {
    ExEnv::errn() << scprintf("int_shell_nuclear_hf_1der: one electron routines are not init'ed\n");
    exit(1);
    }

  c1 = bs1_->shell_to_center(ish);
  c2 = bs2_->shell_to_center(jsh);
  for (int xyz=0; xyz<3; xyz++) {
      A[xyz] = bs1_->r(c1,xyz);
      B[xyz] = bs2_->r(c2,xyz);
    }
  gshell1 = &bs1_->shell(ish);
  gshell2 = &bs2_->shell(jsh);

  ni = gshell1->nfunction();
  nj = gshell2->nfunction();

  for (i=0; i dercs, int centernum)
{
  int i;
  int c1,c2;
  int ni,nj;

  if (!(init_order >= 0)) {
    ExEnv::errn() << scprintf("int_shell_nuclear_nonhf_1der: one electron routines are not init'ed\n");
    exit(1);
    }

  c1 = bs1_->shell_to_center(ish);
  c2 = bs2_->shell_to_center(jsh);
  for (int xyz=0; xyz<3; xyz++) {
      A[xyz] = bs1_->r(c1,xyz);
      B[xyz] = bs2_->r(c2,xyz);
    }
  gshell1 = &bs1_->shell(ish);
  gshell2 = &bs2_->shell(jsh);

  ni = gshell1->nfunction();
  nj = gshell2->nfunction();

#if 0
  ExEnv::outn() << scprintf("int_shell_nuclear_nonhf_1der: zeroing %d doubles in buff\n",ni*nj*3);
#endif
  for (i=0; inprimitive(); i++) {
    for (j=0; jnprimitive(); j++) {

      /* Compute the intermediates. */
      zeta = gshell1->exponent(i) + gshell2->exponent(j);
      oozeta = 1.0/zeta;
      oo2zeta = 0.5*oozeta;
      AmB2 = 0.0;
      PmC2 = 0.0;
      for (xyz=0; xyz<3; xyz++) {
        Pi = oozeta*(gshell1->exponent(i) * A[xyz]
                     + gshell2->exponent(j) * B[xyz]);
        PmA[xyz] = Pi - A[xyz];
        PmB[xyz] = Pi - B[xyz];
        PmC[xyz] = Pi - C[xyz];
        AmB = A[xyz] - B[xyz];
        AmB2 += AmB*AmB;
        PmC2 += PmC[xyz]*PmC[xyz];
        }

      /* The auxillary integral coeficients. */
      auxcoef =   2.0 * M_PI/(gshell1->exponent(i)
                                           +gshell2->exponent(j))
           * exp(- oozeta * gshell1->exponent(i)
                 * gshell2->exponent(j) * AmB2);

      /* The Fm(U) intermediates. */
      fjttable_ = fjt_->values(am,zeta*PmC2);

      /* Convert the Fm(U) intermediates into the auxillary
       * nuclear attraction integrals. */
      for (k=0; k<=am; k++) {
        fjttable_[k] *= auxcoef;
        }

      /* Compute the nuclear attraction integral. */
      tmp     =  gshell1->coefficient_unnorm(gc1,i)
               * gshell2->coefficient_unnorm(gc2,j)
               * comp_prim_nuclear(i1,j1,k1,i2,j2,k2,0);

      if (exponent_weighted == 0) tmp *= gshell1->exponent(i);
      else if (exponent_weighted == 1) tmp *= gshell2->exponent(j);

      result += tmp;
      }
    }

  /* printf("comp_shell_nuclear(%d,%d,%d,%d,%d,%d): result = % 12.8lf\n",
   *         i1,j1,k1,i2,j2,k2,result);
   */
  return result;
  }

/* Compute the nuclear attraction for the shell.  The arguments are the
 * cartesian exponents for centers 1 and 2.  The shell1 and shell2
 * globals are used. */
void
Int1eV3::comp_shell_block_nuclear(int gc1, int a, int gc2, int b,
                                  int gcsize2, int gcoff1, int gcoff2,
                                  double coef, double *buffer)
{
  int i,j,k,xyz;
  double Pi;
  double oozeta;
  double AmB,AmB2;
  double PmC2;
  double auxcoef;
  double tmp;
  int am = a + b;
  int size1 = INT_NCART_NN(a);
  int size2 = INT_NCART_NN(b);

#if DEBUG_NUC_SHELL
  double *shellints = new double[size1*size2];
  memset(shellints,0,sizeof(double)*size1*size2);
#endif

  /* Loop over the primitives in the shells. */
  for (i=0; inprimitive(); i++) {
    for (j=0; jnprimitive(); j++) {

      /* Compute the intermediates. */
      zeta = gshell1->exponent(i) + gshell2->exponent(j);
      oozeta = 1.0/zeta;
      oo2zeta = 0.5*oozeta;
      AmB2 = 0.0;
      PmC2 = 0.0;
      for (xyz=0; xyz<3; xyz++) {
        Pi = oozeta*(gshell1->exponent(i) * A[xyz]
                     + gshell2->exponent(j) * B[xyz]);
        PmA[xyz] = Pi - A[xyz];
        PmB[xyz] = Pi - B[xyz];
        PmC[xyz] = Pi - C[xyz];
        AmB = A[xyz] - B[xyz];
        AmB2 += AmB*AmB;
        PmC2 += PmC[xyz]*PmC[xyz];
        }

      /* The auxillary integral coeficients. */
      auxcoef =   2.0 * M_PI/(gshell1->exponent(i)
                                           +gshell2->exponent(j))
           * exp(- oozeta * gshell1->exponent(i)
                 * gshell2->exponent(j) * AmB2);

      /* The Fm(U) intermediates. */
      fjttable_ = fjt_->values(am,zeta*PmC2);

      /* Convert the Fm(U) intermediates into the auxillary
       * nuclear attraction integrals. */
      for (k=0; k<=am; k++) {
        fjttable_[k] *= auxcoef;
        }

      /* Compute the primitive nuclear attraction integral. */
      comp_prim_block_nuclear(a,b);

      tmp =  gshell1->coefficient_unnorm(gc1,i)
             * gshell2->coefficient_unnorm(gc2,j)
             * coef;

      if (exponent_weighted == 0) tmp *= gshell1->exponent(i);
      else if (exponent_weighted == 1) tmp *= gshell2->exponent(j);

#if DEBUG_NUC_SHELL
      double *tprimbuffer = inter(a,b,0);
      double *tmpshellints = shellints;
      for (int ip=0; ip 1
  ExEnv::outn() << scprintf("GC = (%d %d), A = %d, B = %d", gc1, gc2, a, b)
       << endl;
#  endif
  int i1,j1,k1;
  int i2,j2,k2;
  int ip = 0;
  double *tmpshellints = shellints;
  FOR_CART(i1,j1,k1,a) {
    int jp = 0;
    FOR_CART(i2,j2,k2,b) {
      double fast = *tmpshellints++;
      double slow = comp_shell_nuclear(gc1, i1, j1, k1,
                                       gc2, i2, j2, k2);
      int bad = fabs(fast-slow)>1.0e-12;
      if (DEBUG_NUC_SHELL > 1 || bad) {
        ExEnv::outn() << scprintf("NUC SHELL: (%d %d %d) (%d %d %d): ",
                         i1,j1,k1, i2,j2,k2)
             << scprintf(" % 20.15f % 20.15f",
                         fast, slow);
        }
      if (bad) {
        ExEnv::outn() << " ****" << endl;
        }
      else if (DEBUG_NUC_SHELL > 1) {
        ExEnv::outn() << endl;
        }
      jp++;
      } END_FOR_CART;
    ip++;
    } END_FOR_CART;
  delete[] shellints;
#endif
  }

void
Int1eV3::comp_prim_block_nuclear(int a, int b)
{
  int im, ia, ib;
  int l = a + b;

  // fill in the ia+ib=0 integrals
  for (im=0; im<=l; im++) {
#if DEBUG_NUC_PRIM > 1
    ExEnv::outn() << "BUILD: M = " << im
         << " A = " << 0
         << " B = " << 0
         << endl;
#endif
    inter(0,0,im)[0] = fjttable_[im];
    }

  for (im=l-1; im>=0; im--) {
    int lm = l-im;
    // build the integrals for a = 0
    for (ib=1; ib<=lm && ib<=b; ib++) {
#if DEBUG_NUC_PRIM > 1
      ExEnv::outn() << "BUILD: M = " << im
           << " A = " << 0
           << " B = " << ib
           << endl;
#endif
      comp_prim_block_nuclear_build_b(ib,im);
      }
    for (ia=1; ia<=lm && ia<=a; ia++) {
      for (ib=0; ib<=lm-ia && ib<=b; ib++) {
#if DEBUG_NUC_PRIM > 1
        ExEnv::outn() << "BUILD: M = " << im
             << " A = " << ia
             << " B = " << ib
             << endl;
#endif
        comp_prim_block_nuclear_build_a(ia,ib,im);
        }
      }
    }

#if DEBUG_NUC_PRIM
  for (im=0; im<=l; im++) {
    int lm = l-im;
    for (ia=0; ia<=lm && ia<=a; ia++) {
      int na = INT_NCART_NN(a);
      for (ib=0; ib<=lm-ia && ib<=b; ib++) {
        int nb = INT_NCART_NN(b);
#if DEBUG_NUC_PRIM > 1
        ExEnv::outn() << "M = " << im
             << " A = " << ia
             << " B = " << ib
             << endl;
#endif
        double *buf = inter(ia,ib,im);
        int i1,j1,k1, i2,j2,k2;
        FOR_CART(i1,j1,k1,ia) {
          FOR_CART(i2,j2,k2,ib) {
            double fast = *buf++;
            double slow = comp_prim_nuclear(i1, j1, k1,
                                            i2, j2, k2, im);
            if (fast > 999.0) fast = 999.0;
            if (fast < -999.0) fast = -999.0;
            if (fabs(fast-slow)>1.0e-12) {
              ExEnv::outn() << scprintf("(%d %d %d) (%d %d %d) (%d): ",
                               i1,j1,k1, i2,j2,k2, im)
                   << scprintf(" % 20.15f % 20.15f",
                               fast, slow)
                   << endl;
              }
            } END_FOR_CART;
          } END_FOR_CART;
        }
      }
    }
#endif
}

void
Int1eV3::comp_prim_block_nuclear_build_a(int a, int b, int m)
{
  double *I000 = inter(a,b,m);
  double *I100 = inter(a-1,b,m);
  double *I101 = inter(a-1,b,m+1);
  double *I200 = (a>1?inter(a-2,b,m):0);
  double *I201 = (a>1?inter(a-2,b,m+1):0);
  double *I110 = (b?inter(a-1,b-1,m):0);
  double *I111 = (b?inter(a-1,b-1,m+1):0);
  int i1,j1,k1;
  int i2,j2,k2;
  int carta=0;
  int sizeb = INT_NCART_NN(b);
  int sizebm1 = INT_NCART_DEC(b,sizeb);
  FOR_CART(i1,j1,k1,a) {
    int cartb=0;
    FOR_CART(i2,j2,k2,b) {
      double result = 0.0;
      if (i1) {
        int am1 = INT_CARTINDEX(a-1,i1-1,j1);
        result  = PmA[0] * I100[am1*sizeb+cartb];
        result -= PmC[0] * I101[am1*sizeb+cartb];
        if (i1>1) {
          int am2 = INT_CARTINDEX(a-2,i1-2,j1);
          result += oo2zeta * (i1-1)
                    *(I200[am2*sizeb+cartb] - I201[am2*sizeb+cartb]);
          }
        if (i2) {
          int bm1 = INT_CARTINDEX(b-1,i2-1,j2);
          result += oo2zeta * i2
                    *(I110[am1*sizebm1+bm1] - I111[am1*sizebm1+bm1]);
          }
        }
      else if (j1) {
        int am1 = INT_CARTINDEX(a-1,i1,j1-1);
        result  = PmA[1] * I100[am1*sizeb+cartb];
        result -= PmC[1] * I101[am1*sizeb+cartb];
        if (j1>1) {
          int am2 = INT_CARTINDEX(a-2,i1,j1-2);
          result += oo2zeta * (j1-1)
                    *(I200[am2*sizeb+cartb] - I201[am2*sizeb+cartb]);
          }
        if (j2) {
          int bm1 = INT_CARTINDEX(b-1,i2,j2-1);
          result += oo2zeta * j2
                    *(I110[am1*sizebm1+bm1] - I111[am1*sizebm1+bm1]);
          }
        }
      else if (k1) {
        int am1 = INT_CARTINDEX(a-1,i1,j1);
        result  = PmA[2] * I100[am1*sizeb+cartb];
        result -= PmC[2] * I101[am1*sizeb+cartb];
        if (k1>1) {
          int am2 = INT_CARTINDEX(a-2,i1,j1);
          result += oo2zeta * (k1-1)
                    *(I200[am2*sizeb+cartb] - I201[am2*sizeb+cartb]);
          }
        if (k2) {
          int bm1 = INT_CARTINDEX(b-1,i2,j2);
          result += oo2zeta * k2
                    *(I110[am1*sizebm1+bm1] - I111[am1*sizebm1+bm1]);
          }
        }
      I000[carta*sizeb+cartb] = result;
      cartb++;
      } END_FOR_CART;
    carta++;
    } END_FOR_CART;
}

void
Int1eV3::comp_prim_block_nuclear_build_b(int b, int m)
{
  double *I000 = inter(0,b,m);
  double *I010 = inter(0,b-1,m);
  double *I011 = inter(0,b-1,m+1);
  double *I020 = (b>1?inter(0,b-2,m):0);
  double *I021 = (b>1?inter(0,b-2,m+1):0);
  int i2,j2,k2;
  int cartb=0;
  FOR_CART(i2,j2,k2,b) {
    double result = 0.0;

    if (i2) {
      int bm1 = INT_CARTINDEX(b-1,i2-1,j2);
      result  = PmB[0] * I010[bm1];
      result -= PmC[0] * I011[bm1];
      if (i2>1) {
        int bm2 = INT_CARTINDEX(b-2,i2-2,j2);
        result += oo2zeta * (i2-1) * (I020[bm2] - I021[bm2]);
        }
      }
    else if (j2) {
      int bm1 = INT_CARTINDEX(b-1,i2,j2-1);
      result  = PmB[1] * I010[bm1];
      result -= PmC[1] * I011[bm1];
      if (j2>1) {
        int bm2 = INT_CARTINDEX(b-2,i2,j2-2);
        result += oo2zeta * (j2-1) * (I020[bm2] - I021[bm2]);
        }
      }
    else if (k2) {
      int bm1 = INT_CARTINDEX(b-1,i2,j2);
      result  = PmB[2] * I010[bm1];
      result -= PmC[2] * I011[bm1];
      if (k2>1) {
        int bm2 = INT_CARTINDEX(b-2,i2,j2);
        result += oo2zeta * (k2-1) * (I020[bm2] - I021[bm2]);
        }
      }

    I000[cartb] = result;
    cartb++;
    } END_FOR_CART;
}

double
Int1eV3::comp_prim_nuclear(int i1, int j1, int k1,
                           int i2, int j2, int k2, int m)
{
  double result;

  if (i1) {
    result  = PmA[0] * comp_prim_nuclear(i1-1,j1,k1,i2,j2,k2,m);
    result -= PmC[0] * comp_prim_nuclear(i1-1,j1,k1,i2,j2,k2,m+1);
    if (i1>1) result += oo2zeta * (i1-1)
                       * (  comp_prim_nuclear(i1-2,j1,k1,i2,j2,k2,m)
                          - comp_prim_nuclear(i1-2,j1,k1,i2,j2,k2,m+1));
    if (i2) result += oo2zeta * i2
                     * (  comp_prim_nuclear(i1-1,j1,k1,i2-1,j2,k2,m)
                        - comp_prim_nuclear(i1-1,j1,k1,i2-1,j2,k2,m+1));
    }
  else if (j1) {
    result  = PmA[1] * comp_prim_nuclear(i1,j1-1,k1,i2,j2,k2,m);
    result -= PmC[1] * comp_prim_nuclear(i1,j1-1,k1,i2,j2,k2,m+1);
    if (j1>1) result += oo2zeta * (j1-1)
                       * (  comp_prim_nuclear(i1,j1-2,k1,i2,j2,k2,m)
                          - comp_prim_nuclear(i1,j1-2,k1,i2,j2,k2,m+1));
    if (j2) result += oo2zeta * j2
                     * (  comp_prim_nuclear(i1,j1-1,k1,i2,j2-1,k2,m)
                        - comp_prim_nuclear(i1,j1-1,k1,i2,j2-1,k2,m+1));
    }
  else if (k1) {
    result  = PmA[2] * comp_prim_nuclear(i1,j1,k1-1,i2,j2,k2,m);
    result -= PmC[2] * comp_prim_nuclear(i1,j1,k1-1,i2,j2,k2,m+1);
    if (k1>1) result += oo2zeta * (k1-1)
                       * (  comp_prim_nuclear(i1,j1,k1-2,i2,j2,k2,m)
                          - comp_prim_nuclear(i1,j1,k1-2,i2,j2,k2,m+1));
    if (k2) result += oo2zeta * k2
                     * (  comp_prim_nuclear(i1,j1,k1-1,i2,j2,k2-1,m)
                        - comp_prim_nuclear(i1,j1,k1-1,i2,j2,k2-1,m+1));
    }
  else if (i2) {
    result  = PmB[0] * comp_prim_nuclear(i1,j1,k1,i2-1,j2,k2,m);
    result -= PmC[0] * comp_prim_nuclear(i1,j1,k1,i2-1,j2,k2,m+1);
    if (i2>1) result += oo2zeta * (i2-1)
                       * (  comp_prim_nuclear(i1,j1,k1,i2-2,j2,k2,m)
                          - comp_prim_nuclear(i1,j1,k1,i2-2,j2,k2,m+1));
    if (i1) result += oo2zeta * i1
                     * (  comp_prim_nuclear(i1-1,j1,k1,i2-1,j2,k2,m)
                        - comp_prim_nuclear(i1-1,j1,k1,i2-1,j2,k2,m+1));
    }
  else if (j2) {
    result  = PmB[1] * comp_prim_nuclear(i1,j1,k1,i2,j2-1,k2,m);
    result -= PmC[1] * comp_prim_nuclear(i1,j1,k1,i2,j2-1,k2,m+1);
    if (j2>1) result += oo2zeta * (j2-1)
                       * (  comp_prim_nuclear(i1,j1,k1,i2,j2-2,k2,m)
                          - comp_prim_nuclear(i1,j1,k1,i2,j2-2,k2,m+1));
    if (j1) result += oo2zeta * j1
                     * (  comp_prim_nuclear(i1,j1-1,k1,i2,j2-1,k2,m)
                        - comp_prim_nuclear(i1,j1-1,k1,i2,j2-1,k2,m+1));
    }
  else if (k2) {
    result  = PmB[2] * comp_prim_nuclear(i1,j1,k1,i2,j2,k2-1,m);
    result -= PmC[2] * comp_prim_nuclear(i1,j1,k1,i2,j2,k2-1,m+1);
    if (k2>1) result += oo2zeta * (k2-1)
                       * (  comp_prim_nuclear(i1,j1,k1,i2,j2,k2-2,m)
                          - comp_prim_nuclear(i1,j1,k1,i2,j2,k2-2,m+1));
    if (k1) result += oo2zeta * k1
                     * (  comp_prim_nuclear(i1,j1,k1-1,i2,j2,k2-1,m)
                        - comp_prim_nuclear(i1,j1,k1-1,i2,j2,k2-1,m+1));
    }
  else result = fjttable_[m];

  return result;
  }

/* Compute the electric field integral for the shell.  The arguments are the
 * the electric field vector, the
 * cartesian exponents for centers 1 and 2.  The shell1 and shell2
 * globals are used. */
void
Int1eV3::comp_shell_efield(double *efield,
                           int gc1, int i1, int j1, int k1,
                           int gc2, int i2, int j2, int k2)
{
  int i,j,k,xyz;
  double result[3];
  double Pi;
  double oozeta;
  double AmB,AmB2;
  double PmC2;
  double auxcoef;
  int am;

  am = i1+j1+k1+i2+j2+k2;

  /* Loop over the primitives in the shells. */
  for (xyz=0; xyz<3; xyz++) result[xyz] = 0.0;
  for (i=0; inprimitive(); i++) {
    for (j=0; jnprimitive(); j++) {

      /* Compute the intermediates. */
      zeta = gshell1->exponent(i) + gshell2->exponent(j);
      oozeta = 1.0/zeta;
      oo2zeta = 0.5*oozeta;
      AmB2 = 0.0;
      PmC2 = 0.0;
      for (xyz=0; xyz<3; xyz++) {
        Pi = oozeta*(gshell1->exponent(i) * A[xyz] + gshell2->exponent(j) * B[xyz]);
        PmA[xyz] = Pi - A[xyz];
        PmB[xyz] = Pi - B[xyz];
        PmC[xyz] = Pi - C[xyz];
        AmB = A[xyz] - B[xyz];
        AmB2 += AmB*AmB;
        PmC2 += PmC[xyz]*PmC[xyz];
        }

      /* The auxillary integral coeficients. */
      auxcoef =   2.0 * M_PI/(gshell1->exponent(i)
                                           +gshell2->exponent(j))
           * exp(- oozeta * gshell1->exponent(i)
                 * gshell2->exponent(j) * AmB2);

      /* The Fm(U) intermediates. */
      fjttable_ = fjt_->values(am+1,zeta*PmC2);

      /* Convert the Fm(U) intermediates into the auxillary
       * nuclear attraction integrals. */
      for (k=0; k<=am+1; k++) {
        fjttable_[k] *= auxcoef;
        }

      /* Compute the nuclear attraction integral. */
      for (xyz=0; xyz<3; xyz++) {
        result[xyz] +=  gshell1->coefficient_unnorm(gc1,i)
                      * gshell2->coefficient_unnorm(gc2,j)
                      * comp_prim_efield(xyz,i1,j1,k1,i2,j2,k2,0);
        }
      }
    }

  for (xyz=0; xyz<3; xyz++) efield[xyz] = result[xyz];

  }

/* Compute the electric field integral for the shell.  The arguments are the
 * the electric field vector, the
 * cartesian exponents for centers 1 and 2.  The shell1 and shell2
 * globals are used. */
void
Int1eV3::comp_shell_block_efield(int gc1, int a, int gc2, int b,
                                 int gcsize2, int gcoff1, int gcoff2,
                                 double coef, double *buffer)
{
  int i,j,k,xyz;
  double Pi;
  double oozeta;
  double AmB,AmB2;
  double PmC2;
  double auxcoef;
  int am = a + b;
  int size1 = INT_NCART_NN(a);
  int size2 = INT_NCART_NN(b);

  /* Loop over the primitives in the shells. */
  for (i=0; inprimitive(); i++) {
    for (j=0; jnprimitive(); j++) {

      /* Compute the intermediates. */
      zeta = gshell1->exponent(i) + gshell2->exponent(j);
      oozeta = 1.0/zeta;
      oo2zeta = 0.5*oozeta;
      AmB2 = 0.0;
      PmC2 = 0.0;
      for (xyz=0; xyz<3; xyz++) {
        Pi = oozeta*(gshell1->exponent(i) * A[xyz]
                     + gshell2->exponent(j) * B[xyz]);
        PmA[xyz] = Pi - A[xyz];
        PmB[xyz] = Pi - B[xyz];
        PmC[xyz] = Pi - C[xyz];
        AmB = A[xyz] - B[xyz];
        AmB2 += AmB*AmB;
        PmC2 += PmC[xyz]*PmC[xyz];
        }

      /* The auxillary integral coeficients. */
      auxcoef =   2.0 * M_PI/(gshell1->exponent(i)
                                           +gshell2->exponent(j))
           * exp(- oozeta * gshell1->exponent(i)
                 * gshell2->exponent(j) * AmB2);

      /* The Fm(U) intermediates. */
      fjttable_ = fjt_->values(am+1,zeta*PmC2);

      /* Convert the Fm(U) intermediates into the auxillary
       * nuclear attraction integrals. */
      for (k=0; k<=am+1; k++) {
        fjttable_[k] *= auxcoef;
        }

      double tmp = gshell1->coefficient_unnorm(gc1,i)
                   * gshell2->coefficient_unnorm(gc2,j)
                   * coef;

      /* Compute the nuclear attraction integral. */
      comp_prim_block_efield(a,b);

      double *primbuffer = efield_inter(a,b,0);
      for (int ip=0; ip 1
    ExEnv::outn() << "BUILD NUC: M = " << im
         << " A = " << 0
         << " B = " << 0
         << endl;
#endif
    inter(0,0,im)[0] = fjttable_[im];
    }

  // skipping m=0
  for (im=l-1; im>0; im--) {
    int lm = l-im;
    // build the integrals for a = 0
    for (ib=1; ib<=lm && ib<=b; ib++) {
#if DEBUG_EFIELD_PRIM > 1
      ExEnv::outn() << "BUILD NUC: M = " << im
           << " A = " << 0
           << " B = " << ib
           << endl;
#endif
      comp_prim_block_nuclear_build_b(ib,im);
      }
    for (ia=1; ia<=lm && ia<=a; ia++) {
      for (ib=0; ib<=lm-ia && ib<=b; ib++) {
#if DEBUG_EFIELD_PRIM > 1
        ExEnv::outn() << "BUILD NUC: M = " << im
             << " A = " << ia
             << " B = " << ib
             << endl;
#endif
        comp_prim_block_nuclear_build_a(ia,ib,im);
        }
      }
    }

  // now complete the efield integrals

  // fill in the ia+ib=0 integrals
  for (im=0; im<=l; im++) {
#if DEBUG_EFIELD_PRIM > 1
    ExEnv::outn() << "BUILD EFIELD: M = " << im
         << " A = " << 0
         << " B = " << 0
         << endl;
#endif
    double *tmp = efield_inter(0,0,im);
    for (xyz=0; xyz<3; xyz++) {
      *tmp++ = 2.0 * zeta * PmC[xyz] * fjttable_[im+1];
      }
    }

  for (im=l-1; im>=0; im--) {
    int lm = l-im;
    // build the integrals for a = 0
    for (ib=1; ib<=lm && ib<=b; ib++) {
#if DEBUG_EFIELD_PRIM > 1
      ExEnv::outn() << "BUILD EFIELD: M = " << im
           << " A = " << 0
           << " B = " << ib
           << endl;
#endif
      comp_prim_block_efield_build_b(ib,im);
      }
    for (ia=1; ia<=lm && ia<=a; ia++) {
      for (ib=0; ib<=lm-ia && ib<=b; ib++) {
#if DEBUG_EFIELD_PRIM > 1
        ExEnv::outn() << "BUILD EFIELD: M = " << im
             << " A = " << ia
             << " B = " << ib
             << endl;
#endif
        comp_prim_block_efield_build_a(ia,ib,im);
        }
      }
    }

#if DEBUG_EFIELD_PRIM
  for (im=0; im<=l; im++) {
    int lm = l-im;
    for (ia=0; ia<=lm && ia<=a; ia++) {
      int na = INT_NCART_NN(a);
      for (ib=0; ib<=lm-ia && ib<=b; ib++) {
        int nb = INT_NCART_NN(b);
#if DEBUG_EFIELD_PRIM > 1
        ExEnv::outn() << "M = " << im
             << " A = " << ia
             << " B = " << ib
             << endl;
#endif
        double *buf = efield_inter(ia,ib,im);
        int i1,j1,k1, i2,j2,k2;
        FOR_CART(i1,j1,k1,ia) {
          FOR_CART(i2,j2,k2,ib) {
            for (xyz=0; xyz<3; xyz++) {
              double fast = *buf++;
              double slow = comp_prim_efield(xyz, i1, j1, k1,
                                             i2, j2, k2, im);
              if (fast > 999.0) fast = 999.0;
              if (fast < -999.0) fast = -999.0;
              if (fabs(fast-slow)>1.0e-12) {
                ExEnv::outn() << scprintf("(%d %d %d) (%d %d %d) (%d): ",
                                 i1,j1,k1, i2,j2,k2, im)
                     << scprintf(" % 20.15f % 20.15f",
                                 fast, slow)
                     << endl;
                }
              }
            } END_FOR_CART;
          } END_FOR_CART;
        }
      }
    }
#endif
}

void
Int1eV3::comp_prim_block_efield_build_a(int a, int b, int m)
{
  double *I000 = efield_inter(a,b,m);
  double *I100 = efield_inter(a-1,b,m);
  double *I101 = efield_inter(a-1,b,m+1);
  double *I200 = (a>1?efield_inter(a-2,b,m):0);
  double *I201 = (a>1?efield_inter(a-2,b,m+1):0);
  double *I110 = (b?efield_inter(a-1,b-1,m):0);
  double *I111 = (b?efield_inter(a-1,b-1,m+1):0);
  double *nucI101 = inter(a-1,b,m+1);
  int i1,j1,k1;
  int i2,j2,k2;
  int xyz;
  int carta=0;
  int sizeb = INT_NCART_NN(b);
  int sizebm1 = INT_NCART_DEC(b,sizeb);
  FOR_CART(i1,j1,k1,a) {
    int cartb=0;
    FOR_CART(i2,j2,k2,b) {
      for (xyz=0; xyz<3; xyz++) {
        double result = 0.0;
        if (i1) {
          int am1 = INT_CARTINDEX(a-1,i1-1,j1);
          result  = PmA[0] * I100[(am1*sizeb+cartb)*3+xyz];
          result -= PmC[0] * I101[(am1*sizeb+cartb)*3+xyz];
          if (i1>1) {
            int am2 = INT_CARTINDEX(a-2,i1-2,j1);
            result += oo2zeta * (i1-1)
                      *(I200[(am2*sizeb+cartb)*3+xyz]
                        - I201[(am2*sizeb+cartb)*3+xyz]);
            }
          if (i2) {
            int bm1 = INT_CARTINDEX(b-1,i2-1,j2);
            result += oo2zeta * i2
                      *(I110[(am1*sizebm1+bm1)*3+xyz]
                        - I111[(am1*sizebm1+bm1)*3+xyz]);
            }
          if (xyz==0) result += nucI101[am1*sizeb+cartb];
          }
        else if (j1) {
          int am1 = INT_CARTINDEX(a-1,i1,j1-1);
          result  = PmA[1] * I100[(am1*sizeb+cartb)*3+xyz];
          result -= PmC[1] * I101[(am1*sizeb+cartb)*3+xyz];
          if (j1>1) {
            int am2 = INT_CARTINDEX(a-2,i1,j1-2);
            result += oo2zeta * (j1-1)
                      *(I200[(am2*sizeb+cartb)*3+xyz]
                        - I201[(am2*sizeb+cartb)*3+xyz]);
            }
          if (j2) {
            int bm1 = INT_CARTINDEX(b-1,i2,j2-1);
            result += oo2zeta * j2
                      *(I110[(am1*sizebm1+bm1)*3+xyz]
                        - I111[(am1*sizebm1+bm1)*3+xyz]);
            }
          if (xyz==1) result += nucI101[am1*sizeb+cartb];
          }
        else if (k1) {
          int am1 = INT_CARTINDEX(a-1,i1,j1);
          result  = PmA[2] * I100[(am1*sizeb+cartb)*3+xyz];
          result -= PmC[2] * I101[(am1*sizeb+cartb)*3+xyz];
          if (k1>1) {
            int am2 = INT_CARTINDEX(a-2,i1,j1);
            result += oo2zeta * (k1-1)
                      *(I200[(am2*sizeb+cartb)*3+xyz]
                        - I201[(am2*sizeb+cartb)*3+xyz]);
            }
          if (k2) {
            int bm1 = INT_CARTINDEX(b-1,i2,j2);
            result += oo2zeta * k2
                      *(I110[(am1*sizebm1+bm1)*3+xyz]
                        - I111[(am1*sizebm1+bm1)*3+xyz]);
            }
          if (xyz==2) result += nucI101[am1*sizeb+cartb];
          }
        I000[(carta*sizeb+cartb)*3+xyz] = result;
        }
      cartb++;
      } END_FOR_CART;
    carta++;
    } END_FOR_CART;
}

void
Int1eV3::comp_prim_block_efield_build_b(int b, int m)
{
  double *I000 = efield_inter(0,b,m);
  double *I010 = efield_inter(0,b-1,m);
  double *I011 = efield_inter(0,b-1,m+1);
  double *I020 = (b>1?efield_inter(0,b-2,m):0);
  double *I021 = (b>1?efield_inter(0,b-2,m+1):0);
  double *nucI011 = inter(0,b-1,m+1);
  int xyz;
  int i2,j2,k2;
  int cartb=0;
  FOR_CART(i2,j2,k2,b) {
    for (xyz=0; xyz<3; xyz++) {
      double result = 0.0;

      if (i2) {
        int bm1 = INT_CARTINDEX(b-1,i2-1,j2);
        result  = PmB[0] * I010[(bm1)*3+xyz];
        result -= PmC[0] * I011[(bm1)*3+xyz];
        if (i2>1) {
          int bm2 = INT_CARTINDEX(b-2,i2-2,j2);
          result += oo2zeta * (i2-1) * (I020[(bm2)*3+xyz]
                                        - I021[(bm2)*3+xyz]);
          }
        if (xyz==0) result += nucI011[bm1];
        }
      else if (j2) {
        int bm1 = INT_CARTINDEX(b-1,i2,j2-1);
        result  = PmB[1] * I010[(bm1)*3+xyz];
        result -= PmC[1] * I011[(bm1)*3+xyz];
        if (j2>1) {
          int bm2 = INT_CARTINDEX(b-2,i2,j2-2);
          result += oo2zeta * (j2-1) * (I020[(bm2)*3+xyz]
                                        - I021[(bm2)*3+xyz]);
          }
        if (xyz==1) result += nucI011[bm1];
        }
      else if (k2) {
        int bm1 = INT_CARTINDEX(b-1,i2,j2);
        result  = PmB[2] * I010[(bm1)*3+xyz];
        result -= PmC[2] * I011[(bm1)*3+xyz];
        if (k2>1) {
          int bm2 = INT_CARTINDEX(b-2,i2,j2);
          result += oo2zeta * (k2-1) * (I020[(bm2)*3+xyz]
                                        - I021[(bm2)*3+xyz]);
          }
        if (xyz==2) result += nucI011[bm1];
        }

      I000[(cartb)*3+xyz] = result;
      }
    cartb++;
    } END_FOR_CART;
}

double
Int1eV3::comp_prim_efield(int xyz, int i1, int j1, int k1,
                          int i2, int j2, int k2, int m)
{
  double result;

  /* if ((xyz != 0) || (i1 != 1)) return 0.0; */

  if (i1) {
    result  = PmA[0] * comp_prim_efield(xyz,i1-1,j1,k1,i2,j2,k2,m);
    result -= PmC[0] * comp_prim_efield(xyz,i1-1,j1,k1,i2,j2,k2,m+1);
    if (i1>1) result += oo2zeta * (i1-1)
                       * (  comp_prim_efield(xyz,i1-2,j1,k1,i2,j2,k2,m)
                          - comp_prim_efield(xyz,i1-2,j1,k1,i2,j2,k2,m+1));
    if (i2) result += oo2zeta * i2
                     * (  comp_prim_efield(xyz,i1-1,j1,k1,i2-1,j2,k2,m)
                        - comp_prim_efield(xyz,i1-1,j1,k1,i2-1,j2,k2,m+1));
    if (xyz==0) result += comp_prim_nuclear(i1-1,j1,k1,i2,j2,k2,m+1);
    }
  else if (j1) {
    result  = PmA[1] * comp_prim_efield(xyz,i1,j1-1,k1,i2,j2,k2,m);
    result -= PmC[1] * comp_prim_efield(xyz,i1,j1-1,k1,i2,j2,k2,m+1);
    if (j1>1) result += oo2zeta * (j1-1)
                       * (  comp_prim_efield(xyz,i1,j1-2,k1,i2,j2,k2,m)
                          - comp_prim_efield(xyz,i1,j1-2,k1,i2,j2,k2,m+1));
    if (j2) result += oo2zeta * j2
                     * (  comp_prim_efield(xyz,i1,j1-1,k1,i2,j2-1,k2,m)
                        - comp_prim_efield(xyz,i1,j1-1,k1,i2,j2-1,k2,m+1));
    if (xyz==1) result += comp_prim_nuclear(i1,j1-1,k1,i2,j2,k2,m+1);
    }
  else if (k1) {
    result  = PmA[2] * comp_prim_efield(xyz,i1,j1,k1-1,i2,j2,k2,m);
    result -= PmC[2] * comp_prim_efield(xyz,i1,j1,k1-1,i2,j2,k2,m+1);
    if (k1>1) result += oo2zeta * (k1-1)
                       * (  comp_prim_efield(xyz,i1,j1,k1-2,i2,j2,k2,m)
                          - comp_prim_efield(xyz,i1,j1,k1-2,i2,j2,k2,m+1));
    if (k2) result += oo2zeta * k2
                     * (  comp_prim_efield(xyz,i1,j1,k1-1,i2,j2,k2-1,m)
                        - comp_prim_efield(xyz,i1,j1,k1-1,i2,j2,k2-1,m+1));
    if (xyz==2) result += comp_prim_nuclear(i1,j1,k1-1,i2,j2,k2,m+1);
    }
  else if (i2) {
    result  = PmB[0] * comp_prim_efield(xyz,i1,j1,k1,i2-1,j2,k2,m);
    result -= PmC[0] * comp_prim_efield(xyz,i1,j1,k1,i2-1,j2,k2,m+1);
    if (i2>1) result += oo2zeta * (i2-1)
                       * (  comp_prim_efield(xyz,i1,j1,k1,i2-2,j2,k2,m)
                          - comp_prim_efield(xyz,i1,j1,k1,i2-2,j2,k2,m+1));
    if (i1) result += oo2zeta * i1
                     * (  comp_prim_efield(xyz,i1-1,j1,k1,i2-1,j2,k2,m)
                        - comp_prim_efield(xyz,i1-1,j1,k1,i2-1,j2,k2,m+1));
    if (xyz==0) result += comp_prim_nuclear(i1,j1,k1,i2-1,j2,k2,m+1);
    }
  else if (j2) {
    result  = PmB[1] * comp_prim_efield(xyz,i1,j1,k1,i2,j2-1,k2,m);
    result -= PmC[1] * comp_prim_efield(xyz,i1,j1,k1,i2,j2-1,k2,m+1);
    if (j2>1) result += oo2zeta * (j2-1)
                       * (  comp_prim_efield(xyz,i1,j1,k1,i2,j2-2,k2,m)
                          - comp_prim_efield(xyz,i1,j1,k1,i2,j2-2,k2,m+1));
    if (j1) result += oo2zeta * j1
                     * (  comp_prim_efield(xyz,i1,j1-1,k1,i2,j2-1,k2,m)
                        - comp_prim_efield(xyz,i1,j1-1,k1,i2,j2-1,k2,m+1));
    if (xyz==1) result += comp_prim_nuclear(i1,j1,k1,i2,j2-1,k2,m+1);
    }
  else if (k2) {
    result  = PmB[2] * comp_prim_efield(xyz,i1,j1,k1,i2,j2,k2-1,m);
    result -= PmC[2] * comp_prim_efield(xyz,i1,j1,k1,i2,j2,k2-1,m+1);
    if (k2>1) result += oo2zeta * (k2-1)
                       * (  comp_prim_efield(xyz,i1,j1,k1,i2,j2,k2-2,m)
                          - comp_prim_efield(xyz,i1,j1,k1,i2,j2,k2-2,m+1));
    if (k1) result += oo2zeta * k1
                     * (  comp_prim_efield(xyz,i1,j1,k1-1,i2,j2,k2-1,m)
                        - comp_prim_efield(xyz,i1,j1,k1-1,i2,j2,k2-1,m+1));
    if (xyz==2) result += comp_prim_nuclear(i1,j1,k1,i2,j2,k2-1,m+1);
    }
  else {
    /* We arrive here if we have a (s| |s) type efield integral.
     * The fjttable contains the standard (s| |s) nuc attr integrals.
     */
    result = 2.0 * zeta * PmC[xyz] * fjttable_[m+1];
    }

  return result;
  }


/* --------------------------------------------------------------- */
/* ------------- Routines for dipole moment integrals ------------ */
/* --------------------------------------------------------------- */

/* This computes the dipole integrals between functions in two shells.
 * The result is accumulated in the buffer in the form bf1 x y z, bf2
 * x y z, etc.  The last arg, com, is the origin of the coordinate
 * system used to compute the dipole moment.
 */
void
Int1eV3::int_accum_shell_dipole(int ish, int jsh,
                                double *com)
{
  int c1,i1,j1,k1,c2,i2,j2,k2;
  int gc1,gc2;
  int index,index1,index2;
  double dipole[3];
  int xyz;

  for (xyz=0; xyz<3; xyz++) C[xyz] = com[xyz];

  c1 = bs1_->shell_to_center(ish);
  c2 = bs2_->shell_to_center(jsh);
  for (xyz=0; xyz<3; xyz++) {
      A[xyz] = bs1_->r(c1,xyz);
      B[xyz] = bs2_->r(c2,xyz);
    }
  gshell1 = &bs1_->shell(ish);
  gshell2 = &bs2_->shell(jsh);
  index = 0;
  FOR_GCCART_GS(gc1,index1,i1,j1,k1,gshell1)
    FOR_GCCART_GS(gc2,index2,i2,j2,k2,gshell2)
      comp_shell_dipole(dipole,gc1,i1,j1,k1,gc2,i2,j2,k2);
      for(mu=0; mu < 3; mu++) {
        cartesianbuffer[index] = dipole[mu];
        index++;
        }
      END_FOR_GCCART_GS(index2)
    END_FOR_GCCART_GS(index1)
  accum_transform_1e_xyz(integral_,
                         cartesianbuffer, buff, gshell1, gshell2);
  }

/* This computes the dipole integrals between functions in two shells.
 * The result is placed in the buffer in the form bf1 x y z, bf2
 * x y z, etc.  The last arg, com, is the origin of the coordinate
 * system used to compute the dipole moment.
 */
void
Int1eV3::dipole(int ish, int jsh, double *com)
{
  int c1,i1,j1,k1,c2,i2,j2,k2;
  int gc1,gc2;
  int index,index1,index2;
  double dipole[3];
  int xyz;

  for (xyz=0; xyz<3; xyz++) C[xyz] = com[xyz];

  c1 = bs1_->shell_to_center(ish);
  c2 = bs2_->shell_to_center(jsh);
  for (xyz=0; xyz<3; xyz++) {
      A[xyz] = bs1_->r(c1,xyz);
      B[xyz] = bs2_->r(c2,xyz);
    }
  gshell1 = &bs1_->shell(ish);
  gshell2 = &bs2_->shell(jsh);
  index = 0;
  FOR_GCCART_GS(gc1,index1,i1,j1,k1,gshell1)
    FOR_GCCART_GS(gc2,index2,i2,j2,k2,gshell2)
      comp_shell_dipole(dipole,gc1,i1,j1,k1,gc2,i2,j2,k2);
      for(mu=0; mu < 3; mu++) {
        cartesianbuffer[index] = dipole[mu];
        index++;
        }
      END_FOR_GCCART_GS(index2)
    END_FOR_GCCART_GS(index1)
  transform_1e_xyz(integral_,
                   cartesianbuffer, buff, gshell1, gshell2);
  }

void
Int1eV3::comp_shell_dipole(double* dipole,
                           int gc1, int i1, int j1, int k1,
                           int gc2, int i2, int j2, int k2)
{
  double exp1,exp2;
  int i,j,xyz;
  double Pi;
  double oozeta;
  double AmB,AmB2;
  double tmp;

  dipole[0] = dipole[1] = dipole[2] = 0.0;

  if ((i1<0)||(j1<0)||(k1<0)||(i2<0)||(j2<0)||(k2<0)) return;

  /* Loop over the primitives in the shells. */
  for (i=0; inprimitive(); i++) {
    for (j=0; jnprimitive(); j++) {

      /* Compute the intermediates. */
      exp1 = gshell1->exponent(i);
      exp2 = gshell2->exponent(j);
      oozeta = 1.0/(exp1 + exp2);
      oo2zeta = 0.5*oozeta;
      AmB2 = 0.0;
      for (xyz=0; xyz<3; xyz++) {
        Pi = oozeta*(exp1 * A[xyz] + exp2 * B[xyz]);
        PmA[xyz] = Pi - A[xyz];
        PmB[xyz] = Pi - B[xyz];
        PmC[xyz] = Pi - C[xyz];
        AmB = A[xyz] - B[xyz];
        AmB2 += AmB*AmB;
        }
      ss =   pow(M_PI/(exp1+exp2),1.5)
           * exp(- oozeta * exp1 * exp2 * AmB2);
      for (mu=0; mu<3; mu++) sMus[mu] = ss * PmC[mu];
      tmp     =  gshell1->coefficient_unnorm(gc1,i)
               * gshell2->coefficient_unnorm(gc2,j);
      if (exponent_weighted == 0) tmp *= exp1;
      else if (exponent_weighted == 1) tmp *= exp2;
      dipole[0] += tmp * comp_prim_dipole(0,i1,j1,k1,i2,j2,k2);
      dipole[1] += tmp * comp_prim_dipole(1,i1,j1,k1,i2,j2,k2);
      dipole[2] += tmp * comp_prim_dipole(2,i1,j1,k1,i2,j2,k2);
      }
    }

  }

double
Int1eV3::comp_prim_dipole(int axis,
                          int i1, int j1, int k1,
                          int i2, int j2, int k2)
{
  double result;

  if (i1) {
    result = PmA[0] * comp_prim_dipole(axis,i1-1,j1,k1,i2,j2,k2);
    if (i2) 
      result += oo2zeta*i2*comp_prim_dipole(axis,i1-1,j1,k1,i2-1,j2,k2);
    if (i1>1)
      result += oo2zeta*(i1-1)*comp_prim_dipole(axis,i1-2,j1,k1,i2,j2,k2);
    if(axis==0) result += oo2zeta*comp_prim_overlap(i1-1,j1,k1,i2,j2,k2);
    return result;
    }
  if (j1) {
    result = PmA[1] * comp_prim_dipole(axis,i1,j1-1,k1,i2,j2,k2);
    if (j2) 
      result += oo2zeta*j2*comp_prim_dipole(axis,i1,j1-1,k1,i2,j2-1,k2);
    if (j1>1) 
      result += oo2zeta*(j1-1)*comp_prim_dipole(axis,i1,j1-2,k1,i2,j2,k2);
    if(axis==1) result += oo2zeta*comp_prim_overlap(i1,j1-1,k1,i2,j2,k2);
    return result;
    }
  if (k1) {
    result = PmA[2] * comp_prim_dipole(axis,i1,j1,k1-1,i2,j2,k2);
    if (k2) 
      result += oo2zeta*k2*comp_prim_dipole(axis,i1,j1,k1-1,i2,j2,k2-1);
    if (k1>1) 
      result += oo2zeta*(k1-1)*comp_prim_dipole(axis,i1,j1,k1-2,i2,j2,k2);
    if(axis==2) result += oo2zeta*comp_prim_overlap(i1,j1,k1-1,i2,j2,k2);
    return result;
    }
  if (i2) {
    result = PmB[0] * comp_prim_dipole(axis,i1,j1,k1,i2-1,j2,k2);
    if (i1) 
      result += oo2zeta*i1*comp_prim_dipole(axis,i1-1,j1,k1,i2-1,j2,k2);
    if (i2>1) 
      result += oo2zeta*(i2-1)*comp_prim_dipole(axis,i1,j1,k1,i2-2,j2,k2);
    if(axis==0) result += oo2zeta*comp_prim_overlap(i1,j1,k1,i2-1,j2,k2);
    return result;
    }
  if (j2) {
    result = PmB[1] * comp_prim_dipole(axis,i1,j1,k1,i2,j2-1,k2);
    if (j1) 
      result += oo2zeta*i1*comp_prim_dipole(axis,i1,j1-1,k1,i2,j2-1,k2);
    if (j2>1) 
      result += oo2zeta*(j2-1)*comp_prim_dipole(axis,i1,j1,k1,i2,j2-2,k2);
    if(axis==1) result += oo2zeta*comp_prim_overlap(i1,j1,k1,i2,j2-1,k2);
    return result;
    }
  if (k2) {
    result = PmB[2] * comp_prim_dipole(axis,i1,j1,k1,i2,j2,k2-1);
    if (k1) 
      result += oo2zeta*i1*comp_prim_dipole(axis,i1,j1,k1-1,i2,j2,k2-1);
    if (k2>1) 
      result += oo2zeta*(k2-1)*comp_prim_dipole(axis,i1,j1,k1,i2,j2,k2-2);
    if(axis==2) result += oo2zeta*comp_prim_overlap(i1,j1,k1,i2,j2,k2-1);
    return result;
    }

  return sMus[axis];
  }

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/intv3/comp2e.cc0000644001335200001440000020267210201604616020545 0ustar  cljanssusers//
// comp2e.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

#undef DER_TIMING
#undef EREP_TIMING

#if defined(DER_TIMING)||defined(EREP_TIMING)
#  include 
#endif

static inline void
swtch(GaussianBasisSet* &i,GaussianBasisSet* &j)
{
  GaussianBasisSet *tmp;
  tmp = i;
  i = j;
  j = tmp;
}

static inline void
sswtch(GaussianShell**i,GaussianShell**j)
{
  GaussianShell*tmp;
  tmp = *i;
  *i = *j;
  *j = tmp;
}

static inline void
iswtch(int *i,int *j)
{
  int tmp;
  tmp = *i;
  *i = *j;
  *j = tmp;
}

static void
fail()
{
  ExEnv::errn() << scprintf("failing module:\n%s",__FILE__) << endl;
  abort();
}

/* This computes the 2erep integrals for a shell quartet
 * specified by psh1, psh2, psh3, psh4.
 * The routine int_initialize_2erep must be called before
 * any integrals can be computed.
 * This routine may decide to change the shell ordering.
 * The new ordering is placed in *psh1,4 on exit.
 * for the derivatives.
 */
void
Int2eV3::erep(int &psh1, int &psh2, int &psh3, int &psh4)
{
  compute_erep(0,&psh1,&psh2,&psh3,&psh4,0,0,0,0);
  }

/* This is an alternate interface to int_erep.  It takes
 * as arguments the flags, an integer vector of shell numbers
 * and an integer vector which will be filled in with size
 * information, if it is non-NULL. */
void
Int2eV3::erep(int *shells, int  *sizes)
{
  erep(shells[0],shells[1],shells[2],shells[3]);
  if (sizes) {
    sizes[0] = bs1_->shell(shells[0]).nfunction();
    sizes[1] = bs2_->shell(shells[1]).nfunction();
    sizes[2] = bs3_->shell(shells[2]).nfunction();
    sizes[3] = bs4_->shell(shells[3]).nfunction();
    }
  }

/* If we need a computation with adjusted angular momentum, then
 * this lower level routine can be called instead of int_erep.
 * The dam{1,2,3,4} arguments given the amount by which the
 * angular momentum is to adjusted.  This differs from libint version
 * 1 in that it used total angular momentum here.
 */
void
Int2eV3::compute_erep(int flags, int *psh1, int *psh2, int *psh3, int *psh4,
                      int dam1, int dam2, int dam3, int dam4)
{
#ifdef EREP_TIMING
  char section[30];
#endif
  GaussianBasisSet *pbs1=bs1_.pointer();
  GaussianBasisSet *pbs2=bs2_.pointer();
  GaussianBasisSet *pbs3=bs3_.pointer();
  GaussianBasisSet *pbs4=bs4_.pointer();
  int size;
  int ii;
  int size1, size2, size3, size4;
  int tam1,tam2,tam3,tam4;
  int i,j,k,l;
  int ogc1,ogc2,ogc3,ogc4;
  int sh1,sh2,sh3,sh4;
  int am1,am2,am3,am4,am12, am34;
  int minam1,minam2,minam3,minam4;
  int redundant_index;
  int e12,e13e24,e34;
  int p12,p34,p13p24;
  int eAB;

  /* Compute the offset shell numbers. */
  osh1 = *psh1 + bs1_shell_offset_;
  osh2 = *psh2 + bs2_shell_offset_;
  osh3 = *psh3 + bs3_shell_offset_;
  osh4 = *psh4 + bs4_shell_offset_;

  sh1 = *psh1;
  sh2 = *psh2;
  sh3 = *psh3;
  sh4 = *psh4;

  /* Test the arguments to make sure that they are sensible. */
  if (   sh1 < 0 || sh1 >= bs1_->nbasis()
      ||( !int_unit2 && (sh2 < 0 || sh2 >= bs2_->nbasis()))
      || sh3 < 0 || sh3 >= bs3_->nbasis()
      ||( !int_unit4 && (sh4 < 0 || sh4 >= bs4_->nbasis()))) {
    ExEnv::errn() << scprintf("compute_erep has been incorrectly used\n");
    ExEnv::errn() << scprintf("shells (bounds): %d (%d), %d (%d), %d (%d), %d (%d)\n",
            sh1,bs1_->nbasis()-1,
            sh2,(bs2_.null()?0:bs2_->nbasis())-1,
            sh3,bs3_->nbasis()-1,
            sh4,(bs4_.null()?0:bs4_->nbasis())-1);
    fail();
    }

  /* Set up pointers to the current shells. */
  int_shell1 = &bs1_->shell(sh1);
  if (!int_unit2) int_shell2 = &bs2_->shell(sh2);
  else int_shell2 = int_unit_shell;
  int_shell3 = &bs3_->shell(sh3);
  if (!int_unit4) int_shell4 = &bs4_->shell(sh4);
  else int_shell4 = int_unit_shell;


  /* Compute the maximum angular momentum on each centers to
   * determine the most efficient way to invoke the building and shifting
   * routines.  The minimum angular momentum will be computed at the
   * same time. */
  minam1 = int_shell1->min_am();
  minam2 = int_shell2->min_am();
  minam3 = int_shell3->min_am();
  minam4 = int_shell4->min_am();
  am1 = int_shell1->max_am();
  am2 = int_shell2->max_am();
  am3 = int_shell3->max_am();
  am4 = int_shell4->max_am();

  am1 += dam1; minam1 += dam1;
  am2 += dam2; minam2 += dam2;
  am3 += dam3; minam3 += dam3;
  am4 += dam4; minam4 += dam4;
  am12 = am1 + am2;
  am34 = am3 + am4;

  /* if no angular momentum remains on one of the centers return */
  if (am1 < 0 || am2 < 0 || am3 < 0 || am4 < 0) {
    return;
    }

#ifdef EREP_TIMING
  sprintf(section,"erep am=%02d",am12+am34);
  tim_enter(section);
  tim_enter("setup");
#endif

  /* Convert the integral to the most efficient form. */
  p12 = 0;
  p34 = 0;
  p13p24 = 0;

  if (am2 > am1) {
    p12 = 1;
    iswtch(&am1,&am2);iswtch(&sh1,&sh2);iswtch(psh1,psh2);iswtch(&osh1,&osh2);
    iswtch(&dam1,&dam2);
    iswtch(&minam1,&minam2);
    sswtch(&int_shell1,&int_shell2);
    swtch(pbs1,pbs2);
    }
  if (am4 > am3) {
    p34 = 1;
    iswtch(&am3,&am4);iswtch(&sh3,&sh4);iswtch(psh3,psh4);iswtch(&osh3,&osh4);
    iswtch(&dam3,&dam4);
    iswtch(&minam3,&minam4);
    sswtch(&int_shell3,&int_shell4);
    swtch(pbs3,pbs4);
    }
  if ((osh1 == osh4) && (osh2 == osh3) && (osh1 != osh2)) {
    /* Don't make the permutation unless we won't override what was
     * decided above about p34. */
    if (am4 == am3) {
      p34 = 1;
      iswtch(&am3,&am4);iswtch(&sh3,&sh4);iswtch(psh3,psh4);iswtch(&osh3,&osh4);
      iswtch(&dam3,&dam4);
      iswtch(&minam3,&minam4);
      sswtch(&int_shell3,&int_shell4);
      swtch(pbs3,pbs4);
      }
    }
  if ((am34 > am12)||((am34 == am12)&&(minam1 > minam3))) {
    p13p24 = 1;
    iswtch(&am1,&am3);iswtch(&sh1,&sh3);iswtch(psh1,psh3);iswtch(&osh1,&osh3);
    iswtch(&am2,&am4);iswtch(&sh2,&sh4);iswtch(psh2,psh4);iswtch(&osh2,&osh4);
    iswtch(&int_unit2,&int_unit4);
    iswtch(&am12,&am34);
    iswtch(&dam1,&dam3);
    iswtch(&minam1,&minam3);
    sswtch(&int_shell1,&int_shell3);
    swtch(pbs1,pbs3);
    iswtch(&dam2,&dam4);
    iswtch(&minam2,&minam4);
    sswtch(&int_shell2,&int_shell4);
    swtch(pbs2,pbs4);
    }
  /* This tries to make centers A and B equivalent, if possible. */
  else if (  (am3 == am1)
           &&(am4 == am2)
           && !int_unit2
           && !int_unit4
           &&(minam1 == minam3)
           &&(!(  (bs1_ == bs2_)
                &&(bs1_->shell_to_center(sh1)==bs2_->shell_to_center(sh2))))
           &&(   (bs3_ == bs4_)
               &&(bs3_->shell_to_center(sh3)==bs4_->shell_to_center(sh4)))) {
    p13p24 = 1;
    iswtch(&am1,&am3);iswtch(&sh1,&sh3);iswtch(psh1,psh3);iswtch(&osh1,&osh3);
    iswtch(&am2,&am4);iswtch(&sh2,&sh4);iswtch(psh2,psh4);iswtch(&osh2,&osh4);
    iswtch(&am12,&am34);
    iswtch(&dam1,&dam3);
    iswtch(&minam1,&minam3);
    sswtch(&int_shell1,&int_shell3);
    swtch(pbs1,pbs3);
    iswtch(&dam2,&dam4);
    iswtch(&minam2,&minam4);
    sswtch(&int_shell2,&int_shell4);
    swtch(pbs2,pbs4);
    }

  if ((pbs1 == pbs2)
      &&(pbs1->shell_to_center(sh1)==pbs2->shell_to_center(sh2))) {
    eAB = 1;
    }
  else {
    eAB = 0;
    }

  /* If the centers were permuted, then the int_expweighted variable may
   * need to be changed. */
  if (p12) {
    iswtch(&int_expweight1,&int_expweight2);
    }
  if (p34) {
    iswtch(&int_expweight3,&int_expweight4);
    }
  if (p13p24) {
    iswtch(&int_expweight1,&int_expweight3);
    iswtch(&int_expweight2,&int_expweight4);
    }

  pbs1_ = pbs1;
  pbs2_ = pbs2;
  pbs3_ = pbs3;
  pbs4_ = pbs4;

  int nc1 = int_shell1->ncontraction();
  int nc2 = int_shell2->ncontraction();
  int nc3 = int_shell3->ncontraction();
  int nc4 = int_shell4->ncontraction();

  /* Compute the shell sizes. */
  for (ii=size1=0; iiam(ii)+dam1);
  for (ii=size2=0; iiam(ii)+dam2);
  for (ii=size3=0; iiam(ii)+dam3);
  for (ii=size4=0; iiam(ii)+dam4);
  size = size1*size2*size3*size4;

  if (int_integral_storage) {
#ifdef EREP_TIMING
      tim_change("check storage");
#endif
    if (dam1 || dam2 || dam3 || dam4) {
      ExEnv::errn() << scprintf("cannot use integral storage and dam\n");
      fail();
      }
    if (    !int_unit2
         && !int_unit4
         && int_have_stored_integral(sh1,sh2,sh3,sh4,p12,p34,p13p24)) {
      goto post_computation;
      }
    }

  /* Buildam up on center 1 and 3. */
#ifdef EREP_TIMING
  tim_change("build");
#endif
  int_buildgcam(minam1,minam2,minam3,minam4,
                am1,am2,am3,am4,
                dam1,dam2,dam3,dam4,
                sh1,sh2,sh3,sh4,
                eAB);
#ifdef EREP_TIMING
  tim_change("cleanup");
#endif

  /* Begin loop over generalized contractions. */
  ogc1 = 0;
  for (i=0; iam(i) + dam1;
    if (tam1 < 0) continue;
    int tsize1 = INT_NCART_NN(tam1);
    ogc2 = 0;
    for (j=0; jam(j) + dam2;
      if (tam2 < 0) continue;
      int tsize2 = INT_NCART_NN(tam2);
      ogc3 = 0;
      for (k=0; kam(k) + dam3;
        if (tam3 < 0) continue;
        int tsize3 = INT_NCART_NN(tam3);
        ogc4 = 0;
        for (l=0; lam(l) + dam4;
          if (tam4 < 0) continue;
          int tsize4 = INT_NCART_NN(tam4);

#ifdef EREP_TIMING
  tim_change("shift");
#endif
  /* Shift angular momentum from 1 to 2 and from 3 to 4. */
  double *shiftbuffer = int_shiftgcam(i,j,k,l,tam1,tam2,tam3,tam4, eAB);
#ifdef EREP_TIMING
  tim_change("cleanup");
#endif

  /* Place the integrals in the integral buffer. */
  /* If permute_ is not set, then repack the integrals while copying. */
  if ((!permute_)&&(p12||p34||p13p24)) {
    int pam1,pam2,pam3,pam4;
    int psize234,psize34;
    int pogc1,pogc2,pogc3,pogc4;
    int psize1,psize2,psize3,psize4;
    pam1 = tam1;
    pam2 = tam2;
    pam3 = tam3;
    pam4 = tam4;
    pogc1 = ogc1;
    pogc2 = ogc2;
    pogc3 = ogc3;
    pogc4 = ogc4;
    psize1 = size1;
    psize2 = size2;
    psize3 = size3;
    psize4 = size4;
    if (p13p24) {
      iswtch(&pam1,&pam3);
      iswtch(&pam2,&pam4);
      iswtch(&pogc1,&pogc3);
      iswtch(&pogc2,&pogc4);
      iswtch(&psize1,&psize3);
      iswtch(&psize2,&psize4);
      }
    if (p34) {
      iswtch(&pam3,&pam4);
      iswtch(&pogc3,&pogc4);
      iswtch(&psize3,&psize4);
      }
    if (p12) {
      iswtch(&pam1,&pam2);
      iswtch(&pogc1,&pogc2);
      iswtch(&psize1,&psize2);
      }
    psize34 = psize4 * psize3;
    psize234 = psize34 * psize2;
    redundant_index = 0;
    int newindexoffset = pogc1*psize234 + pogc2*psize34 + pogc3*psize4 + pogc4;
    if (p13p24||p34) {
      int stride1=psize234;
      int stride2=psize34;
      int stride3=psize4;
      int stride4=1;
      int tmp;
      if (p12) {
        tmp=stride1; stride1=stride2; stride2=tmp;
        }
      if (p34) {
        tmp=stride3; stride3=stride4; stride4=tmp;
        }
      if (p13p24) {
        tmp=stride1; stride1=stride3; stride3=tmp;
        tmp=stride2; stride2=stride4; stride4=tmp;
        }
      int newindex1 = newindexoffset;
      for (int ci1=0; ci1shell(sh1),
                   int_unit2?int_unit_shell:&bs2_->shell(sh2),
                   &bs3_->shell(sh3),
                   int_unit4?int_unit_shell:&bs4_->shell(sh4));
    }

  /* Remove the redundant integrals, unless redundant_ is set. */
  if (!redundant_) {
    int redundant_offset = 0;
    int nonredundant_offset = 0;
    if ((osh1 == osh4)&&(osh2 == osh3)&&(osh1 != osh2)) {
      ExEnv::errn() << scprintf("nonredundant integrals cannot be generated\n");
      fail();
      }
    e12 = (int_unit2?0:(osh1 == osh2));
    e13e24 = ((osh1 == osh3)
              && ((int_unit2 && int_unit4)
                  || ((int_unit2||int_unit4)?0:(osh2 == osh4))));
    e34 = (int_unit4?0:(osh3 == osh4));
    if (e12||e34||e13e24) {
      nonredundant_erep(int_buffer,e12,e34,e13e24,
                        int_shell1->nfunction(),
                        int_shell2->nfunction(),
                        int_shell3->nfunction(),
                        int_shell4->nfunction(),
                        &redundant_offset,
                        &nonredundant_offset);
      }
    }
    
#ifdef EREP_TIMING
  tim_exit("post");
  tim_exit(section);
#endif
  }

/* This computes the two electron derivatives for all unique
 * centers in the passed shell quartet.  One center in
 * the set of unique centers is not included.  This can
 * be computed as minus the sum of the other derivatives.
 * The list of centers for which integrals were computed can
 * be determined from the contents of der_centers.
 * The results are put into the global integral buffer in the
 * format:
 * +------------------+
 * | dercenter1 +---+ |
 * |            | x | |
 * |            +---+ |
 * |            | y | |
 * |            +---+ |
 * |            | z | |
 * |            +---+ |
 * +------------------+
 * | dercenter2 +---+ |
 * |            | x | |
 * |            +---+ |
 * |            | y | |
 * |            +---+ |
 * |            | z | |
 * |            +---+ |
 * +------------------+
 * | dercenter3 +---+ |
 * |            | x | |
 * |            +---+ |
 * |            | y | |
 * |            +---+ |
 * |            | z | |
 * |            +---+ |
 * +------------------+
 */

void
Int2eV3::erep_all1der(int &psh1, int &psh2, int &psh3, int &psh4,
                      der_centersv3_t *der_centers)
{
  double *current_buffer;
  int nints;
  double *user_int_buffer;
  int omit;
  GaussianBasisSet *cs[4];
  int sh[4];
  int n_unique;
  int i,j;
  GaussianShell *shell1,*shell2,*shell3,*shell4;
  GaussianBasisSet *ucs[4]; /* The centers struct for the unique centers. */
  int unum[4];        /* The number of times that this unique center occurs. */
  int uam[4];         /* The total angular momentum on each unique center. */
  int am[4];
  int osh[4];
  int cen[4];
  int ucen[4];
  int ncart;
  double *current_pure_buffer;

  cs[0] = bs1_.pointer();
  cs[1] = bs2_.pointer();
  cs[2] = bs3_.pointer();
  cs[3] = bs4_.pointer();

  sh[0] = psh1;
  sh[1] = psh2;
  sh[2] = psh3;
  sh[3] = psh4;

  /* Set up pointers to the current shells. */
  shell1 = &bs1_->shell(psh1);
  shell2 = &bs2_->shell(psh2);
  shell3 = &bs3_->shell(psh3);
  shell4 = &bs4_->shell(psh4);

  /* Number of cartesian and pure integrals. */
  ncart = shell1->ncartesian()*shell2->ncartesian()
         *shell3->ncartesian()*shell4->ncartesian();
  nints = shell1->nfunction()*shell2->nfunction()
         *shell3->nfunction()*shell4->nfunction();

  am[0] = shell1->max_am();
  am[1] = shell2->max_am();
  am[2] = shell3->max_am();
  am[3] = shell4->max_am();

  /* Compute the offset shell numbers. */
  osh[0] = psh1 + bs1_shell_offset_;
  osh[1] = psh2 + bs2_shell_offset_;
  osh[2] = psh3 + bs3_shell_offset_;
  osh[3] = psh4 + bs4_shell_offset_;

  for (i=0; i<4; i++) cen[i] = cs[i]->shell_to_center(sh[i]);

  /* This macro returns true if two shell centers are the same. */
#define SC(cs1,shc1,cs2,shc2) (((cs1)==(cs2))&&((shc1)==(shc2)))

  /* Build the list of unique centers structures and shells. */
  n_unique = 0;
  for (i=0; i<4; i++) {
    int unique = 1;
    for (j=0; juam[0]) omit = 1;
    else omit = 0;
    }
  else if (n_unique == 3) {
    if (unum[0]==2) omit = 0;
    else if (unum[1]==2) omit = 1;
    else omit = 2;
    }
  else {
    int max = 0;
    omit = 0;
    for (i=0; i<4; i++) {
      if (uam[i]>max) {
        max = uam[i];
        omit = i;
        }
      }
    }

  /* Save the location of the int_buffer. */
  user_int_buffer = int_buffer;
  int_buffer = int_derint_buffer;

  /* Zero out the result integrals. */
  for (i=0; i<3*(n_unique-1)*ncart; i++) user_int_buffer[i] = 0.0;

  /* Loop thru the unique centers, computing the integrals and
   * skip the derivative on the unique center specified by omit. */
  der_centers->n = 0;
  current_buffer = user_int_buffer;
  for (i=0; ics[der_centers->n] = ucs[i];
    der_centers->num[der_centers->n] = ucen[i];
    der_centers->n++;

    for (j=0; j<4; j++) {
      if (SC(ucs[i],ucen[i],cs[j],cen[j])) {
        int old_perm = permute();
        set_permute(0);
        compute_erep_1der(0,current_buffer,
                          &psh1,&psh2,&psh3,&psh4,j);
        set_permute(old_perm);
        }
      }

    current_buffer = ¤t_buffer[3*ncart];
    }

  /* Put the information about the omitted center into der_centers. */
  der_centers->ocs = ucs[omit];
  der_centers->onum = ucen[omit];

  /* Transform to pure am. */
  current_buffer = user_int_buffer;
  current_pure_buffer = user_int_buffer;
  for (i=0; i<3*der_centers->n; i++) {
      transform_2e(integral_, current_buffer, current_pure_buffer,
                   shell1, shell2, shell3, shell4);
      current_buffer = ¤t_buffer[ncart];
      current_pure_buffer = ¤t_pure_buffer[nints];
    }

  /* Eliminate redundant integrals, unless flags specifies otherwise. */
  current_buffer = user_int_buffer;
  if (!redundant_) {
    int redundant_offset = 0;
    int nonredundant_offset = 0;
    int e12,e13e24,e34;
    int i;

    if ((osh[0] == osh[3])&&(osh[1] == osh[2])&&(osh[0] != osh[1])) {
      ExEnv::errn() << scprintf("nonredundant integrals cannot be generated (1der)\n");
      fail();
      }

    /* Shell equivalence information. */
    e12 = (osh[0] == osh[1]);
    e13e24 = ((osh[0] == osh[2]) && (osh[1] == osh[3]));
    e34 = (osh[2] == osh[3]);
    if (e12||e13e24||e34) {
      /* Repack x, y, and z integrals. */
      for (i=0; i<3*der_centers->n; i++) {
        nonredundant_erep(current_buffer,e12,e34,e13e24,
                          shell1->nfunction(),
                          shell2->nfunction(),
                          shell3->nfunction(),
                          shell4->nfunction(),
                          &redundant_offset,
                          &nonredundant_offset);
        }
      }
    }

  /* Return the integral buffers to their normal state. */
  int_derint_buffer = int_buffer;
  int_buffer = user_int_buffer;
  }

/* This will call compute_erep
 * to compute the derivatives in terms of order == 0 integrals.
 * flags are the flags to the int_comp_erep routine
 * psh1-4 are pointers to the shell numbers
 * dercenter is 0, 1, 2, or 3 -- the center within the integral
 *           which we are taking the derivative with respect to.
 * The results are accumulated in buffer, which cannot be the same
 * as the current int_buffer.
 */
void
Int2eV3::compute_erep_1der(int flags, double *buffer,
                           int *psh1, int *psh2, int *psh3, int *psh4,
                           int dercenter)
{
  int ii;
  int index;
  int size1,size2,size3,size4,size1234;
  int sizem234,sizem34,sizem2,sizem3,sizem4;
  int sizep234,sizep34,sizep2,sizep3,sizep4;
  GaussianShell *shell1,*shell2,*shell3,*shell4;

#ifdef DER_TIMING
  tim_enter("erep_1der");
#endif

  /* Set up pointers to the current shells. */
  shell1 = &bs1_->shell(*psh1);
  shell2 = &bs2_->shell(*psh2);
  shell3 = &bs3_->shell(*psh3);
  shell4 = &bs4_->shell(*psh4);

  if ((dercenter<0) || (dercenter > 3)) {
    ExEnv::errn() << scprintf("illegal derivative center -- must be 0, 1, 2, or 3\n");
    fail();
    }

  /* Offsets for the intermediates with original angular momentum. */
  for (ii=size1=0; iincontraction(); ii++)
    size1 += INT_NCART(shell1->am(ii));
  for (ii=size2=0; iincontraction(); ii++)
    size2 += INT_NCART(shell2->am(ii));
  for (ii=size3=0; iincontraction(); ii++)
    size3 += INT_NCART(shell3->am(ii));
  for (ii=size4=0; iincontraction(); ii++)
    size4 += INT_NCART(shell4->am(ii));

  size1234 = size1*size2*size3*size4;

#define DCTEST(n) ((dercenter==n)?1:0)
  /* Offsets for the intermediates with angular momentum decremented. */
  for (ii=sizem2=0; iincontraction(); ii++) 
    sizem2 += INT_NCART(shell2->am(ii)-DCTEST(1));
  for (ii=sizem3=0; iincontraction(); ii++) 
    sizem3 += INT_NCART(shell3->am(ii)-DCTEST(2));
  for (ii=sizem4=0; iincontraction(); ii++) 
    sizem4 += INT_NCART(shell4->am(ii)-DCTEST(3));
  sizem34 = sizem4 * sizem3;
  sizem234 = sizem34 * sizem2;

  /* Offsets for the intermediates with angular momentum incremented. */
  for (ii=sizep2=0; iincontraction(); ii++) 
    sizep2 += INT_NCART(shell2->am(ii)+DCTEST(1));
  for (ii=sizep3=0; iincontraction(); ii++) 
    sizep3 += INT_NCART(shell3->am(ii)+DCTEST(2));
  for (ii=sizep4=0; iincontraction(); ii++) 
    sizep4 += INT_NCART(shell4->am(ii)+DCTEST(3));
  sizep34 = sizep4 * sizep3;
  sizep234 = sizep34 * sizep2;

#ifdef DER_TIMING
  tim_enter("- erep");
#endif

  int old_perm = permute();
  set_permute(0);
  int old_red = redundant();
  set_redundant(1);
  compute_erep(flags|INT_NOPURE,
               psh1,psh2,psh3,psh4,
                   -DCTEST(0),
                   -DCTEST(1),
                   -DCTEST(2),
                   -DCTEST(3));
  set_permute(old_perm);
  set_redundant(old_red);

  /* Trouble if cpp is nonANSI. */
#define DERLOOP(index,indexp1) \
   oc##indexp1 = 0;\
   for ( c##indexp1 =0; c##indexp1 ncontraction(); c##indexp1 ++) {\
     am[index] = shell##indexp1->am(c##indexp1);\
     FOR_CART(i[index],j[index],k[index],am[index])

#define END_DERLOOP(index,indexp1,sign) \
       END_FOR_CART\
     oc##indexp1 += INT_NCART(am[index] sign DCTEST(index));\
     }

#define ALLDERLOOPS\
    DERLOOP(0,1)\
      DERLOOP(1,2)\
        DERLOOP(2,3)\
          DERLOOP(3,4)

#define END_ALLDERLOOPS(sign)\
            END_DERLOOP(3,4,sign)\
          END_DERLOOP(2,3,sign)\
        END_DERLOOP(1,2,sign)\
      END_DERLOOP(0,1,sign)

  /* Place the contributions into the user integral buffer. */
  index = 0;

  if (dercenter==0) {
    int ogc1,ogc1m,gc1,i1,k1,f234,size234;
    size234=size2*size3*size4;

#ifdef DER_TIMING
  tim_change("- 0");
#endif
    /* The center 0 d/dx integrals */
    ogc1 = 0;
    ogc1m = 0;
    for (gc1=0; gc1ncontraction(); gc1++) {
      int am1 = shell1->am(gc1);
      // only integrals with x^n n>0 on center 0 contribute
      // so skip over n==0
      index += (am1+1)*size234;
      int c1 = am1+1;
      for (i1=1; i1<=am1; i1++) {
        double factor = -i1;
        for (k1=0; k1<=am1-i1; k1++) {
          int c1xm1 = c1-am1-1;//=INT_CARTINDEX(am1-1,i1-1,j1)
          double *tmp_buffer=&buffer[index];
          double *tmp_int_buffer=&int_buffer[(ogc1m+c1xm1)*size234];
          for (f234=0; f234ncontraction(); gc1++) {
      int am1 = shell1->am(gc1);
      // only integrals with y^n n>0 on center 0 contribute
      // so skip over n==0 (by making i1+k1ncontraction(); gc1++) {
      int am1 = shell1->am(gc1);
      int c1 = 0;
      for (i1=0; i1<=am1; i1++) {
        // only integrals with z^n n>0 on center 0 contribute
        // so skip over n==0
        c1++;
        index+=size234;
        for (k1=1; k1<=am1-i1; k1++) {
          double factor = -k1;
          int c1zm1 = c1-i1-1;//=INT_CARTINDEX(am1-1,i1,j1)
          double *tmp_buffer=&buffer[index];
          double *tmp_int_buffer=&int_buffer[(ogc1m+c1zm1)*size234];
          for (f234=0; f234ncontraction(); gc2++) {
      int am2 = shell2->am(gc2);
      // only integrals with x^n n>0 on center 1 contribute
      // so skip over n==0
      int c2 = am2+1;
      for (i2=1; i2<=am2; i2++) {
        double factor = -i2;
        for (k2=0; k2<=am2-i2; k2++) {
          int c2xm1 = c2-am2-1;//=INT_CARTINDEX(am2-1,i2-1,j2)
          int buffer_index = (ogc2+c2)*size34;
          int int_buffer_index = (ogc2m+c2xm1)*size34;
          for (f1=0; f1ncontraction(); gc2++) {
      int am2 = shell2->am(gc2);
      // only integrals with y^n n>0 on center 1 contribute
      // so skip over n==0
      int c2 = 0;
      for (i2=0; i2<=am2; i2++) {
        for (k2=0; k2<=am2-i2-1; k2++) {
          double factor = -(am2-k2-i2);
          int c2ym1 = c2-i2;//=INT_CARTINDEX(am2-1,i2,j2-1)
          int buffer_index = size1234 + (ogc2+c2)*size34;
          int int_buffer_index = (ogc2m+c2ym1)*size34;
          for (f1=0; f1ncontraction(); gc2++) {
      int am2 = shell2->am(gc2);
      // only integrals with z^n n>0 on center 1 contribute
      // so skip over n==0
      int c2 = 0;
      for (i2=0; i2<=am2; i2++) {
        // account for the z^n n==0 case by an extra increment
        c2++;
        for (k2=1; k2<=am2-i2; k2++) {
          double factor = -k2;
          int c2zm1 = c2-i2-1;//=INT_CARTINDEX(am2-1,i2,j2-1)
          int buffer_index = size1234+size1234+(ogc2+c2)*size34;
          int int_buffer_index = (ogc2m+c2zm1)*size34;
          for (f1=0; f1ncontraction(); gc3++) {
      int am3 = shell3->am(gc3);
      // only integrals with x^n n>0 on center 2 contribute
      // so skip over n==0
      int c3 = am3+1;
      for (i3=1; i3<=am3; i3++) {
        double factor = -i3;
        for (k3=0; k3<=am3-i3; k3++) {
          int c3xm1 = c3-am3-1;//=INT_CARTINDEX(am3-1,i3-1,j3)
          int buffer_index = (ogc3+c3)*size4;
          int int_buffer_index = (ogc3m+c3xm1)*size4;
          for (f12=0; f12ncontraction(); gc3++) {
      int am3 = shell3->am(gc3);
      // only integrals with y^n n>0 on center 2 contribute
      // so skip over n==0
      int c3 = 0;
      for (i3=0; i3<=am3; i3++) {
        for (k3=0; k3<=am3-i3-1; k3++) {
          double factor = -(am3-k3-i3);
          int c3ym1 = c3-i3;//=INT_CARTINDEX(am3-1,i3,j3-1)
          int buffer_index = size1234 + (ogc3+c3)*size4;
          int int_buffer_index = (ogc3m+c3ym1)*size4;
          for (f12=0; f12ncontraction(); gc3++) {
      int am3 = shell3->am(gc3);
      // only integrals with z^n n>0 on center 2 contribute
      // so skip over n==0
      int c3 = 0;
      for (i3=0; i3<=am3; i3++) {
        // account for the z^n n==0 case by an extra increment
        c3++;
        for (k3=1; k3<=am3-i3; k3++) {
          double factor = -k3;
          int c3zm1 = c3-i3-1;//=INT_CARTINDEX(am3-1,i3,j3)
          int buffer_index = size1234+size1234+(ogc3+c3)*size4;
          int int_buffer_index = (ogc3m+c3zm1)*size4;
          for (f12=0; f12ncontraction(); gc4++) {
      int am4 = shell4->am(gc4);
      // only integrals with x^n n>0 on center 3 contribute
      // so skip over n==0
      int c4 = am4+1;
      for (i4=1; i4<=am4; i4++) {
        double factor = -i4;
        for (k4=0; k4<=am4-i4; k4++) {
          int c4xm1 = c4-am4-1;//=INT_CARTINDEX(am4-1,i4-1,j4)
          int buffer_index = ogc4+c4;
          int int_buffer_index = ogc4m+c4xm1;
          for (f123=0; f123ncontraction(); gc4++) {
      int am4 = shell4->am(gc4);
      // only integrals with y^n n>0 on center 3 contribute
      // so skip over n==0
      int c4 = 0;
      for (i4=0; i4<=am4; i4++) {
        for (k4=0; k4<=am4-i4-1; k4++) {
          double factor = -(am4-k4-i4);
          int c4ym1 = c4-i4;//=INT_CARTINDEX(am4-1,i4,j4-1)
          int buffer_index = size1234 + ogc4+c4;
          int int_buffer_index = ogc4m+c4ym1;
          for (f123=0; f123ncontraction(); gc4++) {
      int am4 = shell4->am(gc4);
      // only integrals with z^n n>0 on center 3 contribute
      // so skip over n==0
      int c4 = 0;
      for (i4=0; i4<=am4; i4++) {
        // account for the z^n n==0 case by an extra increment
        c4++;
        for (k4=1; k4<=am4-i4; k4++) {
          double factor = -k4;
          int c4zm1 = c4-i4-1;//=INT_CARTINDEX(am4-1,i4,j4-1)
          int buffer_index = size1234+size1234+ogc4+c4;
          int int_buffer_index = ogc4m+c4zm1;
          for (f123=0; f123ncontraction(); gc1++) {
      int am1 = shell1->am(gc1);
      int c1 = 0;
      for (i1=0; i1<=am1; i1++) {
        for (k1=0; k1<=am1-i1; k1++) {
          int c1xp1 = c1+am1+2;//=INT_CARTINDEX(am1+1,i1+1,j1)
          double *tmp_buffer=&buffer[index];
          double *tmp_int_buffer=&int_buffer[(ogc1p+c1xp1)*size234];
          for (f234=0; f234ncontraction(); gc1++) {
      int am1 = shell1->am(gc1);
      int c1 = 0;
      for (i1=0; i1<=am1; i1++) {
        for (k1=0; k1<=am1-i1; k1++) {
          int c1yp1 = c1+i1;//=INT_CARTINDEX(am1+1,i1,j1+1)
          double *tmp_buffer=&buffer[index];
          double *tmp_int_buffer=&int_buffer[(ogc1p+c1yp1)*size234];
          for (f234=0; f234ncontraction(); gc1++) {
      int am1 = shell1->am(gc1);
      int c1 = 0;
      for (i1=0; i1<=am1; i1++) {
        for (k1=0; k1<=am1-i1; k1++) {
          int c1zp1 = c1+i1+1;//=INT_CARTINDEX(am1+1,i1,j1)
          double *tmp_buffer=&buffer[index];
          double *tmp_int_buffer=&int_buffer[(ogc1p+c1zp1)*size234];
          for (f234=0; f234ncontraction(); gc2++) {
      int am2 = shell2->am(gc2);
      int c2=0;
      for (i2=0; i2<=am2; i2++) {
        for (k2=0; k2<=am2-i2; k2++) {
          int c2xp1 = c2+am2+2;//=INT_CARTINDEX(am2+1,i2+1,j2)
          int buffer_index = (ogc2+c2)*size34;
          int int_buffer_index = (ogc2p+c2xp1)*size34;
          for (f1=0; f1ncontraction(); gc2++) {
      int am2 = shell2->am(gc2);
      int c2 = 0;
      for (i2=0; i2<=am2; i2++) {
        for (k2=0; k2<=am2-i2; k2++) {
          int c2yp1 = c2+i2;//=INT_CARTINDEX(am2+1,i2,j2+1)
          int buffer_index = size1234 + (ogc2+c2)*size34;
          int int_buffer_index = (ogc2p+c2yp1)*size34;
          for (f1=0; f1ncontraction(); gc2++) {
      int am2 = shell2->am(gc2);
      int c2 = 0;
      for (i2=0; i2<=am2; i2++) {
        for (k2=0; k2<=am2-i2; k2++) {
          int c2zp1 = c2+i2+1;//=INT_CARTINDEX(am2+1,i2,j2+1)
          int buffer_index = size1234+size1234+(ogc2+c2)*size34;
          int int_buffer_index = (ogc2p+c2zp1)*size34;
          for (f1=0; f1ncontraction(); gc3++) {
      int am3 = shell3->am(gc3);
      int c3 = 0;
      for (i3=0; i3<=am3; i3++) {
        for (k3=0; k3<=am3-i3; k3++) {
          int c3xp1 = c3+am3+2;//=INT_CARTINDEX(am3+1,i3+1,j3)
          int buffer_index = (ogc3+c3)*size4;
          int int_buffer_index = (ogc3p+c3xp1)*size4;
          for (f12=0; f12ncontraction(); gc3++) {
      int am3 = shell3->am(gc3);
      int c3 = 0;
      for (i3=0; i3<=am3; i3++) {
        for (k3=0; k3<=am3-i3; k3++) {
          int c3yp1 = c3+i3;//=INT_CARTINDEX(am3+1,i3,j3+1)
          int buffer_index = size1234 + (ogc3+c3)*size4;
          int int_buffer_index = (ogc3p+c3yp1)*size4;
          for (f12=0; f12ncontraction(); gc3++) {
      int am3 = shell3->am(gc3);
      int c3 = 0;
      for (i3=0; i3<=am3; i3++) {
        for (k3=0; k3<=am3-i3; k3++) {
          int c3zp1 = c3+i3+1;//=INT_CARTINDEX(am3+1,i3,j3)
          int buffer_index = size1234+size1234+(ogc3+c3)*size4;
          int int_buffer_index = (ogc3p+c3zp1)*size4;
          for (f12=0; f12ncontraction(); gc4++) {
      int am4 = shell4->am(gc4);
      int c4 = 0;
      for (i4=0; i4<=am4; i4++) {
        for (k4=0; k4<=am4-i4; k4++) {
          int c4xp1 = c4+am4+2;//=INT_CARTINDEX(am4+1,i4+1,j4)
          int buffer_index = ogc4+c4;
          int int_buffer_index = ogc4p+c4xp1;
          for (f123=0; f123ncontraction(); gc4++) {
      int am4 = shell4->am(gc4);
      int c4 = 0;
      for (i4=0; i4<=am4; i4++) {
        for (k4=0; k4<=am4-i4; k4++) {
          int c4yp1 = c4+i4;//=INT_CARTINDEX(am4+1,i4,j4+1)
          int buffer_index = size1234 + ogc4+c4;
          int int_buffer_index = ogc4p+c4yp1;
          for (f123=0; f123ncontraction(); gc4++) {
      int am4 = shell4->am(gc4);
      int c4 = 0;
      for (i4=0; i4<=am4; i4++) {
        for (k4=0; k4<=am4-i4; k4++) {
          int c4zp1 = c4+i4+1;//=INT_CARTINDEX(am4+1,i4,j4)
          int buffer_index = size1234+size1234+ogc4+c4;
          int int_buffer_index = ogc4p+c4zp1;
          for (f123=0; f123shell(shells[0]).nfunction();
    sizes[1] = bs2_->shell(shells[1]).nfunction();
    sizes[2] = bs3_->shell(shells[2]).nfunction();
    sizes[3] = bs4_->shell(shells[3]).nfunction();
    }
  }

void
Int2eV3::int_erep_bound1der(int flags, int bsh1, int bsh2, int *size)
{
  double *current_buffer;
  int nints;
  double *user_int_buffer;
  int i;
  GaussianShell *shell1,*shell2,*shell3,*shell4;
  int osh[4];
  int sh1 = bsh1;
  int sh2 = bsh2;
  int sh3 = bsh1;
  int sh4 = bsh2;
  int *psh1 = &sh1;
  int *psh2 = &sh2;
  int *psh3 = &sh3;
  int *psh4 = &sh4;
  int ncart;
  double *current_pure_buffer;

  /* Set up pointers to the current shells. */
  shell1 = &bs1_->shell(*psh1);
  shell2 = &bs2_->shell(*psh2);
  shell3 = &bs3_->shell(*psh3);
  shell4 = &bs4_->shell(*psh4);

  /* Number of cartesian and pure integrals. */
  ncart = shell1->ncartesian()*shell2->ncartesian()
         *shell3->ncartesian()*shell4->ncartesian();
  nints = shell1->nfunction() * shell2->nfunction()
        * shell3->nfunction() * shell4->nfunction();

  /* Compute the offset shell numbers. */
  osh[0] = *psh1 + bs1_shell_offset_;
  osh[1] = *psh2 + bs2_shell_offset_;
  osh[2] = *psh3 + bs3_shell_offset_;
  osh[3] = *psh4 + bs4_shell_offset_;

  /* Save the location of the int_buffer. */
  user_int_buffer = int_buffer;
  int_buffer = int_derint_buffer;

  /* Zero out the result integrals. */
  for (i=0; i<3*ncart; i++) user_int_buffer[i] = 0.0;

  /* Set the size so it is available to the caller. */
  *size = nints * 3;

  current_buffer = user_int_buffer;
  int old_perm = permute();
  compute_erep_bound1der(flags|INT_NOPURE,current_buffer,
                          psh1,psh2,psh3,psh4);
  set_permute(old_perm);

  /* Transform to pure am. */
  current_buffer = user_int_buffer;
  current_pure_buffer = user_int_buffer;
  for (i=0; i<3; i++) {
      transform_2e(integral_, current_buffer, current_pure_buffer,
                   &bs1_->shell(sh1),
                   &bs2_->shell(sh2),
                   &bs3_->shell(sh3),
                   &bs4_->shell(sh4));
      current_buffer = ¤t_buffer[ncart];
      current_pure_buffer = ¤t_pure_buffer[nints];
    }

  /* Eliminate redundant integrals, unless flags specifies otherwise. */
  current_buffer = user_int_buffer;
  if (!redundant_) {
    int redundant_offset = 0;
    int nonredundant_offset = 0;
    int e12,e13e24,e34;
    int i;

    if ((osh[0] == osh[3])&&(osh[1] == osh[2])&&(osh[0] != osh[1])) {
      ExEnv::errn() << scprintf("nonredundant integrals cannot be generated (1der)\n");
      fail();
      }

    /* Shell equivalence information. */
    e12 = (osh[0] == osh[1]);
    e13e24 = ((osh[0] == osh[2]) && (osh[1] == osh[3]));
    e34 = (osh[2] == osh[3]);
    /* Repack x, y, and z integrals. */
    for (i=0; i<3; i++) {
      nonredundant_erep(current_buffer,e12,e34,e13e24,
                             shell1->nfunction(),
                             shell2->nfunction(),
                             shell3->nfunction(),
                             shell4->nfunction(),
                             &redundant_offset,
                             &nonredundant_offset);
      }
    }

  /* Return the integral buffers to their normal state. */
  int_derint_buffer = int_buffer;
  int_buffer = user_int_buffer;
  }

/* This routine computes a quantity needed to compute the
 * derivative integral bounds.
 * It fills int_buffer with (sh1+i sh2|sh1+i sh2).
 */
void
Int2eV3::compute_erep_bound1der(int flags, double *buffer,
                                int *psh1, int *psh2, int *psh3, int *psh4)
{
  int oc1,oc2,oc3,oc4;
  int ii;
  int c1,c2,c3,c4;
  int i[4],j[4],k[4],am[4];
  int index;
  int sizem234,sizem34,sizem2,sizem3,sizem4;
  int sizep234,sizep34,sizep2,sizep3,sizep4;
  int sizepm234,sizepm34,sizepm2,sizepm3,sizepm4;
  GaussianShell *shell1,*shell2,*shell3,*shell4;

  /* Set up pointers to the current shells. */
  shell1 = &bs1_->shell(*psh1);
  shell2 = &bs2_->shell(*psh2);
  shell3 = &bs3_->shell(*psh3);
  shell4 = &bs4_->shell(*psh4);

#define DCT1(n) ((((n)==0)||((n)==2))?1:0)
#define DCT2(n) ((((n)==0)||((n)==2))?((((n)==0))?1:-1):0)
  /* Offsets for the intermediates with angular momentum decremented. */
  for (ii=sizem2=0; iincontraction(); ii++) 
    sizem2 += INT_NCART(shell2->am(ii)-DCT1(1));
  for (ii=sizem3=0; iincontraction(); ii++) 
    sizem3 += INT_NCART(shell3->am(ii)-DCT1(2));
  for (ii=sizem4=0; iincontraction(); ii++) 
    sizem4 += INT_NCART(shell4->am(ii)-DCT1(3));
  sizem34 = sizem4 * sizem3;
  sizem234 = sizem34 * sizem2;

  /* Offsets for the intermediates with angular momentum incremented. */
  for (ii=sizep2=0; iincontraction(); ii++) 
    sizep2 += INT_NCART(shell2->am(ii)+DCT1(1));
  for (ii=sizep3=0; iincontraction(); ii++) 
    sizep3 += INT_NCART(shell3->am(ii)+DCT1(2));
  for (ii=sizep4=0; iincontraction(); ii++) 
    sizep4 += INT_NCART(shell4->am(ii)+DCT1(3));
  sizep34 = sizep4 * sizep3;
  sizep234 = sizep34 * sizep2;

  /* Offsets for the intermediates with angular momentum incremented and
   * decremented. */
  for (ii=sizepm2=0; iincontraction(); ii++) 
    sizepm2 += INT_NCART(shell2->am(ii)+DCT2(1));
  for (ii=sizepm3=0; iincontraction(); ii++) 
    sizepm3 += INT_NCART(shell3->am(ii)+DCT2(2));
  for (ii=sizepm4=0; iincontraction(); ii++) 
    sizepm4 += INT_NCART(shell4->am(ii)+DCT2(3));
  sizepm34 = sizepm4 * sizepm3;
  sizepm234 = sizepm34 * sizepm2;

  /* END_DERLOOP must be redefined here because it previously depended
   * on the DCTEST macro */
#undef END_DERLOOP
#define END_DERLOOP(index,indexp1,sign) \
       END_FOR_CART\
     oc##indexp1 += INT_NCART(am[index] sign DCT1(index));\
     }

#undef END_ALLDERLOOPS
#define END_ALLDERLOOPS(sign)\
            END_DERLOOP(3,4,sign)\
          END_DERLOOP(2,3,sign)\
        END_DERLOOP(1,2,sign)\
      END_DERLOOP(0,1,sign)

  int old_perm = permute();
  set_permute(0);
  int old_red = redundant();
  set_redundant(1);
  compute_erep(flags,psh1,psh2,psh3,psh4,
                   -DCT1(0),
                   -DCT1(1),
                   -DCT1(2),
                   -DCT1(3));
  set_permute(old_perm);
  set_redundant(old_red);

   /* Place the contributions into the user integral buffer. */
   index = 0;
   /* The d/dx integrals */
  ALLDERLOOPS
    if (i[0]>0 && i[2]>0) {
      buffer[index] += i[0] * i[2] * int_buffer[
        (oc1 + INT_CARTINDEX(am[0]-DCT1(0),i[0]-DCT1(0),j[0])) * sizem234
       +(oc2 + INT_CARTINDEX(am[1]-DCT1(1),i[1]-DCT1(1),j[1])) * sizem34
       +(oc3 + INT_CARTINDEX(am[2]-DCT1(2),i[2]-DCT1(2),j[2])) * sizem4
       +(oc4 + INT_CARTINDEX(am[3]-DCT1(3),i[3]-DCT1(3),j[3]))
       ];
      }
    index++;
    END_ALLDERLOOPS(-)

   /* The d/dy integrals */
  ALLDERLOOPS
    if (j[0]>0 && j[2]>0) {
    buffer[index] += j[0] * j[2] * int_buffer[
         (oc1 + INT_CARTINDEX(am[0]-DCT1(0),i[0],j[0]-DCT1(0))) * sizem234
        +(oc2 + INT_CARTINDEX(am[1]-DCT1(1),i[1],j[1]-DCT1(1))) * sizem34
        +(oc3 + INT_CARTINDEX(am[2]-DCT1(2),i[2],j[2]-DCT1(2))) * sizem4
        +(oc4 + INT_CARTINDEX(am[3]-DCT1(3),i[3],j[3]-DCT1(3)))
        ];
      }
    index++;
  END_ALLDERLOOPS(-)

   /* The d/dz integrals */
  ALLDERLOOPS
    if (k[0]>0 && k[2]>0) {
    buffer[index] += k[0] * k[2] * int_buffer[
         (oc1 + INT_CARTINDEX(am[0]-DCT1(0),i[0],j[0])) * sizem234
        +(oc2 + INT_CARTINDEX(am[1]-DCT1(1),i[1],j[1])) * sizem34
        +(oc3 + INT_CARTINDEX(am[2]-DCT1(2),i[2],j[2])) * sizem4
        +(oc4 + INT_CARTINDEX(am[3]-DCT1(3),i[3],j[3]))
        ];
      }
    index++;
  END_ALLDERLOOPS(-)

  /* Compute the next contribution to the integrals. */
  /* Tell the build routine that we need an exponent weighted contraction
   * with the exponents taken from the dercenter and adjust the
   * angular momentum of dercenter to the needed value. */
  int_expweight1 = 1;
  int_expweight3 = 1;
  old_perm = permute();
  set_permute(0);
  old_red = redundant();
  set_redundant(1);
  compute_erep(flags,psh1,psh2,psh3,psh4,
                     DCT1(0),
                     DCT1(1),
                     DCT1(2),
                     DCT1(3));
  set_permute(old_perm);
  set_redundant(old_red);
  int_expweight1 = 0;
  int_expweight3 = 0;

  /* Place the contributions into the user integral buffer. */
  index = 0;
  /* The d/dx integrals */
  ALLDERLOOPS
          buffer[index] += int_buffer[
             (oc1+INT_CARTINDEX(am[0]+DCT1(0),i[0]+DCT1(0),j[0]))*sizep234
            +(oc2+INT_CARTINDEX(am[1]+DCT1(1),i[1]+DCT1(1),j[1]))*sizep34
            +(oc3+INT_CARTINDEX(am[2]+DCT1(2),i[2]+DCT1(2),j[2]))*sizep4
            +(oc4+INT_CARTINDEX(am[3]+DCT1(3),i[3]+DCT1(3),j[3]))
            ];
    index++;
    END_ALLDERLOOPS(+)

  /* The d/dy integrals */
  ALLDERLOOPS
          buffer[index] += int_buffer[
             (oc1+INT_CARTINDEX(am[0]+DCT1(0),i[0],j[0]+DCT1(0)))*sizep234
            +(oc2+INT_CARTINDEX(am[1]+DCT1(1),i[1],j[1]+DCT1(1)))*sizep34
            +(oc3+INT_CARTINDEX(am[2]+DCT1(2),i[2],j[2]+DCT1(2)))*sizep4
            +(oc4+INT_CARTINDEX(am[3]+DCT1(3),i[3],j[3]+DCT1(3)))
            ];
          index++;
    END_ALLDERLOOPS(+)

  /* The d/dz integrals */
  ALLDERLOOPS
          buffer[index] += int_buffer[
               (oc1 + INT_CARTINDEX(am[0]+DCT1(0),i[0],j[0])) * sizep234
              +(oc2 + INT_CARTINDEX(am[1]+DCT1(1),i[1],j[1])) * sizep34
              +(oc3 + INT_CARTINDEX(am[2]+DCT1(2),i[2],j[2])) * sizep4
              +(oc4 + INT_CARTINDEX(am[3]+DCT1(3),i[3],j[3]))
              ];
          index++;
    END_ALLDERLOOPS(+)

  /* END_DERLOOP must be redefined here because it previously depended
   * on the DCT1 macro */
#undef END_DERLOOP
#define END_DERLOOP(index,indexp1,sign) \
       END_FOR_CART\
     oc##indexp1 += INT_NCART(am[index] sign DCT2(index));\
     }

#undef END_ALLDERLOOPS
#define END_ALLDERLOOPS(sign)\
            END_DERLOOP(3,4,sign)\
          END_DERLOOP(2,3,sign)\
        END_DERLOOP(1,2,sign)\
      END_DERLOOP(0,1,sign)

  /* Compute the next contribution to the integrals. */
  /* Tell the build routine that we need an exponent weighted contraction
   * with the exponents taken from the dercenter and adjust the
   * angular momentum of dercenter to the needed value. */
  int_expweight1 = 1;
  old_perm = permute();
  set_permute(0);
  old_red = redundant();
  set_redundant(1);
  compute_erep(flags,psh1,psh2,psh3,psh4,
                     DCT2(0),
                     DCT2(1),
                     DCT2(2),
                     DCT2(3));
  set_permute(old_perm);
  set_redundant(old_red);
  int_expweight1 = 0;

  /* Place the contributions into the user integral buffer. */
  index = 0;
  /* The d/dx integrals */
  ALLDERLOOPS
    if (i[2] > 0)  {
          buffer[index] -= 2.0 * int_buffer[
             (oc1+INT_CARTINDEX(am[0]+DCT2(0),i[0]+DCT2(0),j[0]))*sizepm234
            +(oc2+INT_CARTINDEX(am[1]+DCT2(1),i[1]+DCT2(1),j[1]))*sizepm34
            +(oc3+INT_CARTINDEX(am[2]+DCT2(2),i[2]+DCT2(2),j[2]))*sizepm4
            +(oc4+INT_CARTINDEX(am[3]+DCT2(3),i[3]+DCT2(3),j[3]))
            ];
       }
    index++;
    END_ALLDERLOOPS(+)

  /* The d/dy integrals */
  ALLDERLOOPS
    if (j[2] > 0)  {
          buffer[index] -= 2.0 * int_buffer[
             (oc1+INT_CARTINDEX(am[0]+DCT2(0),i[0],j[0]+DCT2(0)))*sizepm234
            +(oc2+INT_CARTINDEX(am[1]+DCT2(1),i[1],j[1]+DCT2(1)))*sizepm34
            +(oc3+INT_CARTINDEX(am[2]+DCT2(2),i[2],j[2]+DCT2(2)))*sizepm4
            +(oc4+INT_CARTINDEX(am[3]+DCT2(3),i[3],j[3]+DCT2(3)))
            ];
       }
    index++;
    END_ALLDERLOOPS(+)

  /* The d/dz integrals */
  ALLDERLOOPS
    if (k[2] > 0)  {
          buffer[index] -= 2.0 * int_buffer[
               (oc1 + INT_CARTINDEX(am[0]+DCT2(0),i[0],j[0])) * sizepm234
              +(oc2 + INT_CARTINDEX(am[1]+DCT2(1),i[1],j[1])) * sizepm34
              +(oc3 + INT_CARTINDEX(am[2]+DCT2(2),i[2],j[2])) * sizepm4
              +(oc4 + INT_CARTINDEX(am[3]+DCT2(3),i[3],j[3]))
              ];
       }
    index++;
    END_ALLDERLOOPS(+)
  }

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/intv3/comp2e3c.cc0000644001335200001440000001002310201604616020756 0ustar  cljanssusers//
// comp2e3c.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

/* These routines compute two and three center electron repulsion
 * integrals. */

#include 

#include 
#include 

#include 
#include 
#include 

#include 

using namespace sc;

void
Int2eV3::make_int_unit_shell()
{
  double *exp = new double[1];
  int *am = new int[1];
  int *pure = new int[1];
  double **c = new double*[1];
  *c = new double[1];

  exp[0] = 0.0;
  am[0] = 0;
  pure[0] = 0;
  c[0][0] = 1.0;

  int_unit_shell = new GaussianShell(1,1,exp,am,pure,c,
                                     GaussianShell::Unnormalized,
                                     false);
}

void
Int2eV3::delete_int_unit_shell()
{
  delete int_unit_shell;
  int_unit_shell = 0;
}

/* Compute a 2 center electron repulsion integral.  Electron 1 is in
 * shell psh1 and electron 2 is in psh2, that is (1 | 2).  To avoid
 * confusing the user of these routines, the INT_NOPERM is set.
 */
void
Int2eV3::erep_2center(int &psh1, int &psh2)
{
  if (bs2_.nonnull() || bs4_.nonnull()) {
      throw std::runtime_error("erep_2center: bs2 or bs4 not null");
    }
  //int shd = 0x11111111; /* a dummy shell that will cause death if used */
  int shd = 0; // shell = 0 is used so intermediate lookup will work
  int oldperm = permute();
  set_permute(0);
  erep(psh1,shd,psh2,shd);
  set_permute(oldperm);
}

/* This is an alternate interface to int_erep2.  It takes
 * as arguments the flags, an integer vector of shell numbers
 * and an integer vector which will be filled in with size
 * information, if it is non-NULL. */
void
Int2eV3::erep_2center(int *shells, int  *sizes)
{
  erep_2center(shells[0],shells[1]);
  if (sizes) {
      sizes[0] = bs1_->shell(shells[0]).nfunction();
      sizes[1] = bs3_->shell(shells[1]).nfunction();
    }
}


/* Computes a 3 center two electron integral.  Electron 1 is in psh1
 * and electron 2 is in psh2 and psh3, that is (1 2 | 3).  To avoid
 * confusing the user of these routines, the INT_NOPERM is set.
 */
void
Int2eV3::erep_3center(int &psh1, int &psh2, int &psh3)
{
  if (bs4_.nonnull()) {
      throw std::runtime_error("erep_3center: bs4 not null");
    }
  //int shd = 0x11111111; /* a dummy shell that will cause death if used */
  int shd = 0; // shell = 0 is used so intermediate lookup will work
  int oldperm = permute();
  set_permute(0);
  erep(psh1,psh2,psh3,shd);
  set_permute(oldperm);
}

/* This is an alternate interface to int_erep3.  It takes
 * as arguments the flags, an integer vector of shell numbers
 * and an integer vector which will be filled in with size
 * information, if it is non-NULL. */
void
Int2eV3::erep_3center(int *shells, int  *sizes)
{
  erep_3center(shells[0],shells[1],shells[2]);
  if (sizes) {
      sizes[0] = bs1_->shell(shells[0]).nfunction();
      sizes[1] = bs2_->shell(shells[1]).nfunction();
      sizes[2] = bs3_->shell(shells[2]).nfunction();
    }
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/intv3/fjt.cc0000644001335200001440000001664707452522322020157 0ustar  cljanssusers//
// fjt.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

/* These routines are based on the gamfun program of
 * Trygve Ulf Helgaker (fall 1984)
 * and calculates the incomplete gamma function as
 * described by McMurchie & Davidson, J. Comp. Phys. 26 (1978) 218.
 * The original routine computed the function for maximum j = 20.
 */

#include 
#include 

#include 

#include 
#include 
#include 

using namespace std;
using namespace sc;

 /* Tablesize should always be at least 121. */
#define TABLESIZE 121

/* Tabulate the incomplete gamma function and put in gtable. */
/*
 *     For J = JMAX a power series expansion is used, see for
 *     example Eq.(39) given by V. Saunders in "Computational
 *     Techniques in Quantum Chemistry and Molecular Physics",
 *     Reidel 1975.  For J < JMAX the values are calculated
 *     using downward recursion in J.
 */
FJT::FJT(int max)
{
  int i,j;
  double denom,d2jmax1,r2jmax1,wval,d2wval,sum,term,rexpw;

  maxj = max;

  /* Allocate storage for gtable and int_fjttable. */
  int_fjttable = new double[maxj+1];
  gtable = new double*[ngtable()];
  for (i=0; i=0; j--) {
      denom = denom - 2.0;
      gtable[j][i] = (gtable[j+1][i]*d2wval + rexpw)/denom;
      }
    }

  /* Form some denominators, so divisions can be eliminated below. */
  denomarray = new double[max+1];
  denomarray[0] = 0.0;
  for (i=1; i<=max; i++) {
    denomarray[i] = 1.0/(2*i - 1);
    }

  wval_infinity = 2*max + 37.0;
  itable_infinity = (int) (10 * wval_infinity);

  }

FJT::~FJT()
{
  delete[] int_fjttable;
  for (int i=0; imaxj) {
    ExEnv::errn()
      << scprintf("the int_fjt routine has been incorrectly used")
      << endl;
    ExEnv::errn()
      << scprintf("J = %d but maxj = %d",J,maxj)
      << endl;
    abort();
    }

  /* Compute an index into the table. */
  /* The test is needed to avoid floating point exceptions for
   * large values of wval. */
  if (wval > wval_infinity) {
    itable = itable_infinity;
    }
  else {
    itable = (int) (10.0 * wval);
    }

  /* If itable is small enough use the table to compute int_fjttable. */
  if (itable < TABLESIZE) {

    wdif = wval - 0.1 * itable;

    /* Compute fjt for J. */
    int_fjttable[J] = (((((coef6 * gtable[J+6][itable]*wdif
                            + coef5 * gtable[J+5][itable])*wdif
                             + coef4 * gtable[J+4][itable])*wdif
                              + coef3 * gtable[J+3][itable])*wdif
                               + coef2 * gtable[J+2][itable])*wdif
                                -  gtable[J+1][itable])*wdif
                         +  gtable[J][itable];

    /* Compute the rest of the fjt. */
    d2wal = 2.0 * wval;
    rexpw = exp(-wval);
    /* denom = 2*J + 1; */
    for (i=J; i>0; i--) {
      /* denom = denom - 2.0; */
      int_fjttable[i-1] = (d2wal*int_fjttable[i] + rexpw)*denomarray[i];
      }
    }
  /* If wval <= 2*J + 36.0, use the following formula. */
  else if (itable <= 20*J + 360) {
    rwval = 1.0/wval;
    rexpw = exp(-wval);

    /* Subdivide wval into 6 ranges. */
    irange = itable/30 - 3;
    if (irange == 1) {
      gval = gfac30 + rwval*(gfac31 + rwval*(gfac32 + rwval*gfac33));
      int_fjttable[0] = sqrpih*sqrt(rwval) - rexpw*gval*rwval;
      }
    else if (irange == 2) {
      gval = gfac20 + rwval*(gfac21 + rwval*gfac22);
      int_fjttable[0] = sqrpih*sqrt(rwval) - rexpw*gval*rwval;
      }
    else if (irange == 3 || irange == 4) {
      gval = gfac10 + rwval*gfac11;
      int_fjttable[0] = sqrpih*sqrt(rwval) - rexpw*gval*rwval;
      }
    else if (irange == 5 || irange == 6) {
      gval = gfac00;
      int_fjttable[0] = sqrpih*sqrt(rwval) - rexpw*gval*rwval;
      }
    else {
      int_fjttable[0] = sqrpih*sqrt(rwval);
      }

    /* Compute the rest of the int_fjttable from int_fjttable[0]. */
    factor = 0.5 * rwval;
    term = factor * rexpw;
    for (i=1; i<=J; i++) {
      int_fjttable[i] = factor * int_fjttable[i-1] - term;
      factor = rwval + factor;
      }
    }
  /* For large values of wval use this algorithm: */
  else {
    rwval = 1.0/wval;
    int_fjttable[0] = sqrpih*sqrt(rwval);
    factor = 0.5 * rwval;
    for (i=1; i<=J; i++) {
      int_fjttable[i] = factor * int_fjttable[i-1];
      factor = rwval + factor;
      }
    }
  /* printf(" %2d %12.8f %4d %12.8f\n",J,wval,itable,int_fjttable[0]); */

  return int_fjttable;
  }

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/intv3/fjt.h0000644001335200001440000000324407452522322020006 0ustar  cljanssusers//
// fjt.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma interface
#endif

#ifndef _chemistry_qc_intv3_fjt_h
#define _chemistry_qc_intv3_fjt_h

#include 

namespace sc {

class FJT: public RefCount {
  private:
    double **gtable;

    int maxj;
    double *denomarray;
    double wval_infinity;
    int itable_infinity;

    double *int_fjttable;

    int ngtable() const { return maxj + 7; }
  public:
    FJT(int n);
    ~FJT();
    // Returns J-1 doubles.  The use may read/write these values.
    // They will be overwritten with the next call to values.
    // They will be deleted during the call to ~FJT.
    double *values(int J, double T);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/intv3/fjttest.cc0000644001335200001440000000535707452522322021053 0ustar  cljanssusers
#include 
#include 

#include 
#include 

using namespace std;
using namespace sc;

// this should only be used for x < a + 1
static double
mgamma_small_x(double a, double x)
{
  const int nterm = 1000;
  // n = 0
  double xn = 1.0;
  double an = a;
  double c0 = xn/an;
  int n = 1;
  double sum = c0;
  double contrib;
  double c0eps = c0 * DBL_EPSILON;
  do {
      an *= a+n;
      xn *= x;
      contrib = xn/an;
      n++;
      sum += contrib;
    } while(contrib > c0eps);
  return sum * exp(-x);
}

static double
Gamma_m(int m, double x)
{
  double a = m+0.5;
  const double tiny = DBL_EPSILON * DBL_EPSILON;
  // iteration 0
  double f = tiny;
  double c = f;
  double d = 0.0;
  double delta;
  // iteration 1 +
  int j=1;
  double ac = 1.0;
  double bc = x + 1.0 - a;
  do {
      d = bc + ac * d;
      if (d == 0.0) d = tiny;
      c = bc + ac/c;
      if (c == 0.0) c = tiny;
      d = 1.0/d;
      delta = c*d;
      f = f*delta;
      ac = - j * (j - a);
      bc += 2.0;
      j++;
    } while (fabs(delta-1.0) > DBL_EPSILON);
  return exp(-x)*pow(x,a)*f;
}

static double
Gamma_m(int m)
{
  double a = m+0.5;
  const double c[6] = {  76.18009172947146,
                        -86.50532032941677,
                         24.01409824083091,
                         -1.231739572450155,
                          0.1208650973866179e-2,
                         -0.5395239384953e-5};
  double x,y,tmp,ser;
  int j;
  y = x = a;
  tmp = x + 5.5;
  tmp -= (x+0.5)*log(tmp);
  ser = 1.000000000190015;
  for (j=0; j<=5; j++) ser += c[j]/++y;
  return exp(-tmp+log(2.5066282746310005*ser/x));
}

static double
gamma_m_large_x(int m, double x)
{
  return Gamma_m(m) - Gamma_m(m,x);
}

static double
mgamma_m(int m, double x)
{
  double a = m+0.5;
  if (x < a + 1.0) return mgamma_small_x(a,x);
  return gamma_m_large_x(m,x)/pow(x,a);
}

static double
Fjt(int j, double t)
{
  //return gamma(j+0.5,sqrt(t))/(2.0*pow(t,j+0.5));
  return 0.5 * mgamma_m(j,t);
}

int
main(int,char**)
{
  int maxj = 18;
  Ref fjt = new FJT(maxj+1);

  double tinc = 0.1;
  for (double T=0.0; T<1000.0; T+=tinc) {
      double *values = fjt->values(maxj,T);
      for (int j=0; j<=maxj; j+=1) {
          double v1 = values[j];
          double v2 = Fjt(j,T);
          double error = fabs((v1-v2)/v1);
          if (error > DBL_EPSILON*10.0) {
              cout << scprintf("F(%2d,%5.2f) = %15.12f %15.12f e = %18.15f",
                               j,T,v1,v2, error) << endl;
            }
          else {
              cout << scprintf("F(%2d,%5.2f) = %15.12f %15.12f",
                               j,T,v1,v2) << endl;
            }
        }
      if (T > 10.0) tinc = 10.0;
      if (T > 100.0) tinc = 100.0;
    }

  return 0;
}
mpqc-2.3.1/src/lib/chemistry/qc/intv3/flags.h0000644001335200001440000000213407333615136020320 0ustar  cljanssusers//
// flags.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_intv3_flags_h
#define _chemistry_qc_intv3_flags_h

#define INT_NOPURE 256 // Internal use only

#endif
mpqc-2.3.1/src/lib/chemistry/qc/intv3/init2e.cc0000644001335200001440000003636610201604616020557 0ustar  cljanssusers//
// init2e.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

static void
fail()
{
  ExEnv::errn() << scprintf("failing module:\n%s",__FILE__) << endl;
  abort();
}

/* Initialize the 2e integral computation routines.
 * storage = the amount of storage available in bytes
 * order = order of derivative, must be zero or one
 * cs1 = center structure for center 1
 * cs2 = center structure for center 2
 * cs3 = center structure for center 3
 * cs4 = center structure for center 4
 * The integrals which will be computed are (cs1 cs2|cs3 cs4).
 * This function returns the pointer to the buffer where the
 * integrals are stored.
 */
double *
Int2eV3::int_initialize_erep(size_t storage, int order,
                             const Ref &cs1,
                             const Ref &cs2,
                             const Ref &cs3,
                             const Ref &cs4)
{
  int nc1,nc2,nc3,nc4;
  int jmax,jmax1,jmax2,jmax3,jmax4;

  redundant_ = 1;
  permute_ = 0;

  int_unit_shell = 0;

  /* Reset the integral storage variables. */
  int_integral_storage = 0;
  used_storage_ = 0;

  /* Turn off exponent weighted contractions. */
  int_expweight1 = 0;
  int_expweight2 = 0;
  int_expweight3 = 0;
  int_expweight4 = 0;

  /* See if the order of derivative needed is allowed. */
  if (order > 1) {
    ExEnv::errn() << scprintf("int_initialize_erep cannot handle order>1, yet\n");
    }

  if (order > 0) {
    int_derivative_bounds = 1;
    }
  else {
    int_derivative_bounds = 0;
    }

  /* Put the center pointers into the global centers pointers. */
  int_cs1 = cs1;
  int_cs2 = cs2;
  int_cs3 = cs3;
  int_cs4 = cs4;

  /* Find the max angular momentum on each center. */
  jmax1 = cs1->max_angular_momentum();
  if (!int_unit2) jmax2 = cs2->max_angular_momentum();
  else jmax2 = 0;
  jmax3 = cs3->max_angular_momentum();
  if (!int_unit4) jmax4 = cs4->max_angular_momentum();
  else jmax4 = 0;

  /* Find the maximum number of contractions in a shell on each center. */
  nc1 = cs1->max_ncontraction();
  if (!int_unit2) nc2 = cs2->max_ncontraction();
  else nc2 = 1;
  nc3 = cs3->max_ncontraction();
  if (!int_unit4) nc4 = cs4->max_ncontraction();
  else nc4 = 1;

  /* Initialize the Fj(T) routine. */
  jmax = jmax1+jmax2+jmax3+jmax4;
  if (int_derivative_bounds) {
      fjt_ = new FJT(jmax + 2*order); /* The 2 is for bounds checking */
    }
  else {
      fjt_ = new FJT(jmax + order);
    }

  /* Initialize the build and shift routines. */
  int_init_buildgc(order,jmax1,jmax2,jmax3,jmax4,nc1,nc2,nc3,nc4);
  int_init_shiftgc(order,jmax1,jmax2,jmax3,jmax4);

  /* Allocate storage for the integral buffer. */
  int maxsize = cs1->max_ncartesian_in_shell()
                *(int_unit2?1:cs2->max_ncartesian_in_shell())
                *cs3->max_ncartesian_in_shell()
                *(int_unit4?1:cs4->max_ncartesian_in_shell());
  if (order==0) {
    int_buffer = (double *) malloc(sizeof(double) * maxsize);
    int_derint_buffer = 0;
    }
  else if (order==1) {
    int nderint;
    nderint = cs1->max_ncartesian_in_shell(1)
             *(int_unit2?1:cs2->max_ncartesian_in_shell(1))
             *cs3->max_ncartesian_in_shell(1)
             *(int_unit4?1:cs4->max_ncartesian_in_shell(1));
 
    /* Allocate the integral buffers. */
    int_buffer = (double *) malloc(sizeof(double) * 9*maxsize);
    int_derint_buffer = (double *) malloc(sizeof(double) * nderint);
    if (!int_derint_buffer) {
      ExEnv::errn() << scprintf("couldn't malloc intermed storage for derivative ints\n");
      fail();
      }
    }

  if (!int_buffer) {
    ExEnv::errn() << scprintf("couldn't allocate integrals\n");
    fail();
    }

  /* See if the intermediates are to be computed and set global variables
   * accordingly. */

  // this size estimate is only accurate if all centers are the same
  int size_inter_1 = cs1->nshell() * (sizeof(double*)+sizeof(int));
  if (storage - used_storage_ >= size_inter_1) {
      int_store1 = 1;
      used_storage_ += size_inter_1;
    }
  else {
    ExEnv::out0() << indent
         << "Int2eV3: not storing O(N) intemediates due to lack of memory"
         << endl;
    int_store1 = 0;
    }

  // this size estimate is only accurate if all centers are the same
  int size_inter_2 = cs1->nprimitive() * cs1->nprimitive() * (7*sizeof(double));
  if (storage - used_storage_ >= size_inter_2) {
      int_store2 = 1;
      used_storage_ += size_inter_2;
    }
  else {
    ExEnv::out0() << indent
         << "Int2eV3: not storing O(N^2) intermediates due to lack of memory"
         << endl;
    int_store2 = 0;
    }

  if (used_storage_ > storage || !int_store1 || !int_store2) {
    ExEnv::out0()
         << indent << "Int2eV3: wanted more storage than given" << endl
         << indent << "  given  storage = " << storage << endl
         << indent << "  build  storage = " << used_storage_build_ << endl
         << indent << "  shift  storage = " << used_storage_shift_ << endl
         << indent << "  used   storage = " << used_storage_ << endl
         << indent << "  O(N)   storage = " << size_inter_1
         <<           (int_store1?"":" (not used)") << endl
         << indent << "  O(N^2) storage = " << size_inter_2
         <<           (int_store2?"":" (not used)") << endl
         << endl;
    }

  int prim_inter_size = bs1_prim_offset_ + cs1->nprimitive();
  int shell_inter_size = bs1_shell_offset_ + cs1->nshell();
  if (bs2_prim_offset_ + (int_unit2?1:cs2->nprimitive()) > prim_inter_size) {
    prim_inter_size = bs2_prim_offset_ + (int_unit2?1:cs2->nprimitive());
    shell_inter_size = bs2_shell_offset_ + (int_unit2?1:cs2->nshell());
    }
  if (bs3_prim_offset_ + cs3->nprimitive() > prim_inter_size) {
    prim_inter_size = bs3_prim_offset_ + cs3->nprimitive();
    shell_inter_size = bs3_shell_offset_ + cs3->nshell();
    }
  if (bs4_prim_offset_ + (int_unit4?1:cs4->nprimitive()) > prim_inter_size) {
    prim_inter_size = bs4_prim_offset_ + (int_unit4?1:cs4->nprimitive());
    shell_inter_size = bs4_shell_offset_ + (int_unit4?1:cs4->nshell());
    }

  /* Allocate storage for the intermediates. */
  alloc_inter(prim_inter_size, shell_inter_size);

  /* Set up the one shell intermediates, block by block. */
  if (int_store1) {
    compute_shell_1(cs1, bs1_shell_offset_, bs1_prim_offset_);
    if (cs2.operator!=(cs1))
        compute_shell_1(cs2, bs2_shell_offset_, bs2_prim_offset_);
    if (cs3.operator!=(cs2) && cs3.operator!=(cs1))
        compute_shell_1(cs3, bs3_shell_offset_, bs3_prim_offset_);
    if (cs4.operator!=(cs3) && cs4.operator!=(cs2)&& cs4.operator!=(cs1))
        compute_shell_1(cs4, bs4_shell_offset_, bs4_prim_offset_);
    }

  /* Compute the two shell intermediates, block by block. */
  if (int_store2) {
    /* Compute the two primitive intermediates, block by block. */
    // Some unnecessary pairs of intermediates are avoided, but
    // some unnecessary pairs are still being computed.
    compute_prim_2(cs1,bs1_shell_offset_,bs1_prim_offset_,
                   cs1,bs1_shell_offset_,bs1_prim_offset_);
    if (cs2.operator!=(cs1)) {
      compute_prim_2(cs1,bs1_shell_offset_,bs1_prim_offset_,
                     cs2,bs2_shell_offset_,bs2_prim_offset_);
      compute_prim_2(cs2,bs2_shell_offset_,bs2_prim_offset_,
                     cs1,bs1_shell_offset_,bs1_prim_offset_);
      // cs2 cs2 terms are not needed since cs1 != cs2
      //compute_prim_2(cs2,bs2_shell_offset_,bs2_prim_offset_,
      //               cs2,bs2_shell_offset_,bs2_prim_offset_);
      }
    if (cs3.operator!=(cs2) && cs3.operator!=(cs1)) {
      compute_prim_2(cs1,bs1_shell_offset_,bs1_prim_offset_,
                     cs3,bs3_shell_offset_,bs3_prim_offset_);
      compute_prim_2(cs3,bs3_shell_offset_,bs3_prim_offset_,
                     cs1,bs1_shell_offset_,bs1_prim_offset_);
      compute_prim_2(cs2,bs2_shell_offset_,bs2_prim_offset_,
                     cs3,bs3_shell_offset_,bs3_prim_offset_);
      compute_prim_2(cs3,bs3_shell_offset_,bs3_prim_offset_,
                     cs2,bs2_shell_offset_,bs2_prim_offset_);
      compute_prim_2(cs3,bs3_shell_offset_,bs3_prim_offset_,
                     cs3,bs3_shell_offset_,bs3_prim_offset_);
      }
    if (cs4.operator!=(cs3) && cs4.operator!=(cs2) && cs4.operator!=(cs1)) {
      compute_prim_2(cs1,bs1_shell_offset_,bs1_prim_offset_,
                     cs4,bs4_shell_offset_,bs4_prim_offset_);
      compute_prim_2(cs4,bs4_shell_offset_,bs4_prim_offset_,
                     cs1,bs1_shell_offset_,bs1_prim_offset_);
      compute_prim_2(cs2,bs2_shell_offset_,bs2_prim_offset_,
                     cs4,bs4_shell_offset_,bs4_prim_offset_);
      compute_prim_2(cs4,bs4_shell_offset_,bs4_prim_offset_,
                     cs2,bs2_shell_offset_,bs2_prim_offset_);
      compute_prim_2(cs3,bs3_shell_offset_,bs3_prim_offset_,
                     cs4,bs4_shell_offset_,bs4_prim_offset_);
      compute_prim_2(cs4,bs4_shell_offset_,bs4_prim_offset_,
                     cs3,bs3_shell_offset_,bs3_prim_offset_);
      // cs4 cs4 terms are never needed since cs4 != cs3
      //compute_prim_2(cs4,bs4_shell_offset_,bs_prim_offset_,
      //               cs4,bs4_shell_offset_,bs_prim_offset_);
      }
    }

  return int_buffer;
  }

/* This is called when no more 2 electron integrals are needed.
 * It will free the intermediates. */
void
Int2eV3::int_done_erep()
{
  if (int_unit_shell) delete_int_unit_shell();
  if (int_derint_buffer) free(int_derint_buffer);
  free(int_buffer);
  if (int_store1) {
    delete[] int_shell_to_prim;
    }
  int_done_buildgc();
  int_done_shiftgc();
}

/* Allocates storage for the intermediates.  The arguments are the
 * total number of unique primitive and shells. */
void
Int2eV3::alloc_inter(int nprim,int nshell)
{
  if (int_store1) {
    int_shell_r.set_dim(nshell,3);
    int_shell_to_prim = new int[nshell];
    if (int_shell_to_prim == 0) {
      ExEnv::errn() << "problem allocating O(n) integral intermediates for";
      ExEnv::errn() << scprintf(" %d shells and %d primitives",nshell,nprim);
      ExEnv::errn() << endl;
      fail();
      }
    }
  if (int_store2) {
    int_prim_zeta.set_dim(nprim,nprim);
    int_prim_oo2zeta.set_dim(nprim,nprim);
    int_prim_k.set_dim(nprim,nprim);
    int_prim_p.set_dim(nprim,nprim,3);
    }
  }

void
Int2eV3::compute_shell_1(Ref cs,
                         int shell_offset, int prim_offset)
{
  if (cs.null()) {
    for (int i=0; i<3; i++) {
      int_shell_r(shell_offset,i) = 0.0;
      }
    int_shell_to_prim[shell_offset] = prim_offset;
    return;
    }

  int i,j;
  int offset;
  int iprim;

  offset = shell_offset;
  iprim = prim_offset;
  for (i=0; incenter(); i++) {
    for (j=0; jnshell_on_center(i); j++) {

      /* The offset shell geometry vectors. */
      for (int xyz=0; xyz<3; xyz++) {
        int_shell_r(offset,xyz) = cs->molecule()->r(i,xyz);
        }

      /* The number of the first offset primitive in a offset shell. */
      int_shell_to_prim[offset] = iprim;

      offset++;
      iprim += cs->shell(i,j).nprimitive();
      }
    }
  }

/* The 2 primitive intermediates. */
void
Int2eV3::compute_prim_2(Ref cs1,
                        int shell_offset1, int prim_offset1,
                        Ref cs2,
                        int shell_offset2, int prim_offset2)
{
  int offset1, offset2;
  int i1,j1,k1,i2,j2,k2;
  GaussianShell *shell1,*shell2;
  int i;
  /* This is 2^(1/2) * pi^(5/4) */
  const double sqrt2pi54 = 5.9149671727956129;
  double AmB,AmB2;

  if (cs2.null() && !int_unit_shell) make_int_unit_shell();

  offset1 = prim_offset1;
  int cs1_ncenter = (cs1.null()?1:cs1->ncenter());
  for (i1=0; i1nshell_on_center(i1));
    for (j1=0; j1shell(i1,j1);
      else               shell1 = int_unit_shell;
      for (k1=0; k1nprimitive(); k1++) {
        offset2 = prim_offset2;
        int cs2_ncenter = (cs2.null()?1:cs2->ncenter());
        for (i2=0; i2nshell_on_center(i2));
          for (j2=0; j2shell(i2,j2);
            else               shell2 = int_unit_shell;
            for (k2=0; k2nprimitive(); k2++) {

              /* The zeta = alpha + beta intermediate. */
              int_prim_zeta(offset1,offset2) =
                shell1->exponent(k1) + shell2->exponent(k2);

              /* The 1/(2 zeta) intermediate times 2.0. */
              int_prim_oo2zeta(offset1,offset2) =
                1.0/int_prim_zeta(offset1,offset2);

              /* The p = (alpha A + beta B) / zeta */
              for (i=0; i<3; i++) {
                int_prim_p(offset1,offset2,i) =
                  (  shell1->exponent(k1) * (cs1.null()?0.0
                                             :cs1->molecule()->r(i1,i))
                   + shell2->exponent(k2) * (cs2.null()?0.0
                                             :cs2->molecule()->r(i2,i)))
                  *  int_prim_oo2zeta(offset1,offset2);
                }

              /* Compute AmB^2 */
              AmB2 = 0.0;
              for (i=0; i<3; i++) {
                AmB = (cs2.null()?0.0:cs2->molecule()->r(i2,i))
                    - (cs1.null()?0.0:cs1->molecule()->r(i1,i));
                AmB2 += AmB*AmB;
                }

              /* Compute the K intermediate. */
              int_prim_k(offset1,offset2) =
                   sqrt2pi54
                 * int_prim_oo2zeta(offset1,offset2)
                 * exp( -   shell1->exponent(k1) * shell2->exponent(k2)
                          * int_prim_oo2zeta(offset1,offset2)
                          * AmB2 );

              /* Finish the 1/(2 zeta) intermediate. */
              int_prim_oo2zeta(offset1,offset2) =
                0.5 * int_prim_oo2zeta(offset1,offset2);

              offset2++;
              }
            }
          }
        offset1++;
        }
      }
    }
  }

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/intv3/int1e.cc0000644001335200001440000000347107452522322020403 0ustar  cljanssusers//
// int1e.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#include 
#include 

using namespace sc;

Int1eV3::Int1eV3(Integral *integral,
                 const Ref&b1,
                 const Ref&b2,
                 int order)
{
  integral_ = integral;

  exponent_weighted = -1;
  scale_shell_result = 0;
  result_scale_factor = 1.0;
  three_center = 0;
  init_order = -1;
  buff = 0;
  cartesianbuffer = 0;
  cartesianbuffer_scratch = 0;

  bs1_ = b1;
  bs2_ = b2;

  transform_init();
  int_initialize_offsets1();
  int_initialize_1e(0,order);
}

Int1eV3::~Int1eV3()
{
  transform_done();
  int_done_1e();
  int_done_offsets1();
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/intv3/int1e.h0000644001335200001440000002431010277731156020246 0ustar  cljanssusers//
// int1e.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma interface
#endif

#ifndef _chemistry_qc_int1e_h
#define _chemistry_qc_int1e_h

#include 
#include 
#include 
#include 

namespace sc {

class Integral;

/** Int1eV3 is a class wrapper for the one body part of the C language
    IntV3 library.  It is used by OneBodyIntV3 and OneBodyDerivIntV3 to
    implement IntegralV3. */
class Int1eV3: public RefCount {
  protected:
    Integral *integral_;

    Ref bs1_;
    Ref bs2_;
    double *fjttable_;
    Ref fjt_;
    int bs1_shell_offset_;
    int bs2_shell_offset_;
    int bs1_func_offset_;
    int bs2_func_offset_;
    int bs1_prim_offset_;
    int bs2_prim_offset_;

    // statics from comp_1e.c:
  protected:
    double oo2zeta_a;
    double oo2zeta_b;
    double sMus[3];
    double sTs;
    double xi;
    double A[3];
    double B[3];
    double C[3];
    double ss;
    double PmA[3];
    double PmB[3];
    double PmC[3];
    double zeta;
    double oo2zeta;
    GaussianShell *gshell1, *gshell2;
    int exponent_weighted;
    int scale_shell_result;
    double result_scale_factor;
    int three_center;
    Ref third_centers;
    int third_centernum;
    int init_order;
    double *buff;
    double *cartesianbuffer;
    double *cartesianbuffer_scratch;
    int mu;
    IntV3Arraydoublep3 inter;
    IntV3Arraydoublep3 efield_inter;

  protected:
    void accum_shell_1der(
        double *buff, int ish, int jsh,
        Ref dercs, int centernum,
        double (Int1eV3::*)(int,int,int,int,int,int,int,int)
        );
    void accum_shell_block_1der(
        double *buff, int ish, int jsh,
        Ref dercs, int centernum,
        void (Int1eV3::*shell_block_function)
                                  (int gc1, int a, int gc2, int b,
                                   int gcsize2, int gcoff1, int gcoff2,
                                   double coef, double *buffer)
        );
    double comp_shell_overlap(int gc1, int i1, int j1, int k1,
                              int gc2, int i2, int j2, int k2);
    double comp_prim_overlap(int i1, int j1, int k1,
                             int i2, int j2, int k2);
    double comp_shell_kinetic(int gc1, int i1, int j1, int k1,
                              int gc2, int i2, int j2, int k2);
    double comp_prim_kinetic(int i1, int j1, int k1,
                             int i2, int j2, int k2);
    double comp_shell_nuclear(int gc1, int i1, int j1, int k1,
                              int gc2, int i2, int j2, int k2);
    void accum_shell_efield(double *buff, int ish, int jsh);
    void accum_shell_block_efield(double *buff, int ish, int jsh);
    double comp_prim_nuclear(int i1, int j1, int k1,
                             int i2, int j2, int k2, int m);
    void comp_shell_efield(double *efield,
                           int gc1, int i1, int j1, int k1,
                           int gc2, int i2, int j2, int k2);
    void comp_shell_block_efield(int gc1, int a, int gc2, int b,
                                 int gcsize2, int gcoff1, int gcoff2,
                                 double coef, double *buffer);
    double comp_prim_efield(int xyz, int i1, int j1, int k1,
                            int i2, int j2, int k2, int m);
    void comp_shell_dipole(double* dipole,
                           int gc1, int i1, int j1, int k1,
                           int gc2, int i2, int j2, int k2);
    double comp_prim_dipole(int axis,
                            int i1, int j1, int k1,
                            int i2, int j2, int k2);
    void comp_shell_block_nuclear(int gc1, int a, int gc2, int b,
                                  int gcsize2, int gcoff1, int gcoff2,
                                  double coef, double *buffer);
    void comp_prim_block_nuclear(int a, int b);
    void comp_prim_block_nuclear_build_a(int a, int b, int m);
    void comp_prim_block_nuclear_build_b(int b, int m);
    void comp_prim_block_efield(int a, int b);
    void comp_prim_block_efield_build_a(int a, int b, int m);
    void comp_prim_block_efield_build_b(int b, int m);
    // routines from comp_1e:
  protected:
    void int_accum_shell_overlap_1der(int ish, int jsh,
                                      Ref dercs,
                                      int centernum);
    void int_done_1e();
    void int_initialize_1e(int flags, int order);
#if 0
    double int_prim_overlap(shell_t *pshell1, shell_t *pshell2,
                            double *pA, double *pB,
                            int prim1, int prim2,
                            int i1, int j1, int k1,
                            int i2, int j2, int k2);
#endif
    void int_accum_shell_kinetic(int ish, int jsh);
    void int_accum_shell_kinetic_1der(int ish, int jsh,
                                      Ref dercs,
                                      int centernum);
    void int_accum_shell_nuclear_1der(int ish, int jsh,
                                      Ref dercs,
                                      int centernum);
    void int_accum_shell_nuclear_hfc_1der(int ish, int jsh,
                                          Ref dercs,
                                          int centernum);
    void int_accum_shell_nuclear_hf_1der(int ish, int jsh,
                                         Ref dercs,
                                         int centernum);
    void int_accum_shell_nuclear_nonhf_1der(int ish, int jsh,
                                            Ref dercs,
                                            int centernum);
    void int_accum_shell_efield(int ish, int jsh,
                                double *position);
    void int_accum_shell_point_charge(int ish, int jsh,
                                      int ncharge, const double* charge,
                                      const double*const* position);
    void int_shell_nuclear_hf_1der(int ish, int jsh,
                                   Ref dercs,
                                   int centernum);
    void int_shell_nuclear_nonhf_1der(int ish, int jsh,
                                      Ref dercs,
                                      int centernum);
    void int_accum_shell_dipole(int ish, int jsh,
                                double *com);

    // from offsets.cc
  protected:
    void int_initialize_offsets1();
    void int_done_offsets1();

    // from tformv3.cc
  protected:
    double *source;
    int nsourcemax;
    // transform implementation functions:
    void transform_init();
    void transform_done();
    void source_space(int nsource);
    void copy_to_source(double *integrals, int nsource);
    void do_transform_1e(Integral *integ,
                         double *integrals,
                         GaussianShell *sh1, GaussianShell *sh2,
                         int chunk);
    void transform_1e(Integral *integ,
                      double *integrals, double *target,
                      GaussianShell *sh1, GaussianShell *sh2, int chunk);
    void accum_transform_1e(Integral *integ,
                            double *integrals, double *target,
                            GaussianShell *sh1, GaussianShell *sh2, int chunk);

    // functions for general use outside of tformv3.cc:
    void transform_1e(Integral*integ,
                      double *integrals, double *target,
                      GaussianShell *sh1, GaussianShell *sh2);
    void accum_transform_1e(Integral*integ,
                            double *integrals, double *target,
                            GaussianShell *sh1, GaussianShell *sh2);
    void transform_1e_xyz(Integral*integ,
                          double *integrals, double *target,
                          GaussianShell *sh1, GaussianShell *sh2);
    void accum_transform_1e_xyz(Integral*integ,
                                double *integrals, double *target,
                                GaussianShell *sh1, GaussianShell *sh2);

  public:
    Int1eV3(Integral *,
            const Ref&,
            const Ref&,
            int order);
    ~Int1eV3();

    double *buffer() { return buff; }
    Ref basis() { if (bs1_==bs2_) return bs1_; return 0; }
    Ref basis1() { return bs1_; }
    Ref basis2() { return bs2_; }

    void kinetic(int ish, int jsh);
    void nuclear_slow(int ish, int jsh);
    void nuclear(int ish, int jsh);
    void overlap(int ish, int jsh);
    void hcore(int ish, int jsh);
    void efield(int ish, int jsh, double position[3]);
    void point_charge(int ish, int jsh,
                      int ncharge, const double* charge,
                      const double*const* position);
    void dipole(int ish, int jsh,
                double *com);

    void hcore_1der(int ish, int jsh,
                    int dercs, int centernum);
    void kinetic_1der(int ish, int jsh,
                      int dercs, int centernum);
    void nuclear_1der(int ish, int jsh,
                      int dercs, int centernum);
    void overlap_1der(int ish, int jsh,
                      int dercs, int centernum);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/intv3/int2e.cc0000644001335200001440000000431510201604616020373 0ustar  cljanssusers//
// int2e.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#include 
#include 
#include 

using namespace sc;

Int2eV3::Int2eV3(Integral *integral,
                 const Ref& b1,
                 const Ref& b2,
                 const Ref& b3,
                 const Ref& b4,
                 int order, size_t storage) :
  integral_(integral),
  grp_(integral->messagegrp()),
  store(0),
  int_Qvec(0),
  int_Rvec(0)
{
  bs1_ = b1;
  bs2_ = b2;
  bs3_ = b3;
  bs4_ = b4;

  int_unit2 = bs2_.null();
  int_unit4 = bs4_.null();

  transform_init();
  int_initialize_offsets2();
  int_initialize_erep(storage,order,bs1_,bs2_,bs3_,bs4_);
  if (!(int_unit2 || int_unit4)) {
    if (order==0) {
      init_bounds();
      }
    else if (order==1) {
      init_bounds_1der();
    }
  }
}

Int2eV3::~Int2eV3()
{
  transform_done();
  int_done_offsets2();
  int_done_erep();
  if (int_integral_storage) {
    done_storage();
  }
  done_bounds();
  done_bounds_1der();
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/intv3/int2e.h0000644001335200001440000003610210201604616020234 0ustar  cljanssusers//
// int2e.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma interface
#endif

#ifndef _chemistry_qc_intv3_int2e_h
#define _chemistry_qc_intv3_int2e_h

#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

namespace sc {

class Integral;

#define CHECK_INTEGRAL_ALGORITHM 0

/** Int2eV3 is a class wrapper for the two body part of the C language
    IntV3 library.  It is used by TwoBodyIntV3 and TwoBodyDerivIntV3 to
    implement IntegralV3. */
class Int2eV3: public RefCount {
  protected:
    Integral *integral_;

    BuildIntV3 build;
    Ref storer;

    Ref bs1_;
    Ref bs2_;
    Ref bs3_;
    Ref bs4_;

    // the permuted bases
    Ref pbs1_;
    Ref pbs2_;
    Ref pbs3_;
    Ref pbs4_;

    Ref grp_;

    int bs1_shell_offset_;
    int bs2_shell_offset_;
    int bs3_shell_offset_;
    int bs4_shell_offset_;
    int bs1_func_offset_;
    int bs2_func_offset_;
    int bs3_func_offset_;
    int bs4_func_offset_;
    int bs1_prim_offset_;
    int bs2_prim_offset_;
    int bs3_prim_offset_;
    int bs4_prim_offset_;

    // statics from vrr.cc
  public:
    enum { STORAGE_CHUNK = 4096 };
  protected:
    struct store_list {
        void* data[STORAGE_CHUNK];
        struct store_list* p;
    };
    typedef struct store_list store_list_t;
    int n_store_last;
    store_list_t* store;
    typedef int (BuildIntV3::*intfunc)();
    intfunc build_routine[4][4][4][4][2];
    /* Offset shell numbers. */
    int osh1, osh2, osh3, osh4;
    /* Offset primitive numbers. */
    int opr1, opr2, opr3, opr4;
    /* Saved initialization parameters used to free data. */
    int saved_am12,saved_am34,saved_ncon;
    /* Stores the length of the inner loop for integral contraction. */
    IntV3Arrayint3 contract_length;

    // statics from hrr.cc
  protected:
    /* The general contraction numbers. */
    int g1,g2,g3,g4;
    /* A[] - B[] */
    double AmB[3];
    /* C[] - D[] */
    double CmD[3];
    int eAB;
    double *buf34;
    double *buf12;
    double *bufshared;

    int redundant_;
    int permute_;

  protected:
    Ref fjt_;

    int *int_shell_to_prim;
    IntV3Arraydouble2 int_shell_r;
    IntV3Arraydouble2 int_prim_zeta;
    IntV3Arraydouble2 int_prim_k;
    IntV3Arraydouble2 int_prim_oo2zeta;
    IntV3Arraydouble3 int_prim_p;

    double *int_buffer;
    double *int_derint_buffer;

    Ref int_cs1;
    Ref int_cs2;
    Ref int_cs3;
    Ref int_cs4;

    GaussianShell *int_shell1;
    GaussianShell *int_shell2;
    GaussianShell *int_shell3;
    GaussianShell *int_shell4;

    IntV3Arraydoublep2 ****e0f0_con_ints_array;  /* The contr. int. inter. */

    int int_expweight1; // For exponent weighted contractions.
    int int_expweight2; // For exponent weighted contractions.
    int int_expweight3; // For exponent weighted contractions.
    int int_expweight4; // For exponent weighted contractions.

    // These are used to compute two and three center electron repulsion
    // integrals.  int_unit2 is 1 if shell 2 is to have value one everywhere
    // and int_unit4 is 1 if shell4 is to be a unit function.  Otherwise,
    // they should be zero.
    //

    int int_unit2;
    int int_unit4;
    GaussianShell* int_unit_shell;

    int int_integral_storage;
    int int_store1;
    int int_store2;
    int int_derivative_bounds;

    // locals from vrr.cc
  protected:
    void add_store(void *p);
    void free_store();
    void _free_store(store_list_t* s, int n);
    void build_not_using_gcs(int nc1, int nc2, int nc3, int nc4,
                             int minam1, int minam3, int maxam12, int maxam34,
                             int dam1, int dam2, int dam3, int dam4, int eAB);
    void build_using_gcs(int nc1, int nc2, int nc3, int nc4,
                         int minam1, int minam3, int maxam12, int maxam34,
                         int dam1, int dam2, int dam3, int dam4, int eAB);
    void gen_prim_intermediates(int pr1, int pr2, int pr3, int pr4, int am);
    void gen_prim_intermediates_with_norm(int pr1, int pr2, int pr3, int pr4,
                                 int am, double norm);
    void gen_shell_intermediates(int sh1, int sh2, int sh3, int sh4);
    void blockbuildprim(int minam1, int maxam12, int minam3, int maxam34);
    void blockbuildprim_1(int am12min, int am12max, int am34, int m);
    void blockbuildprim_3(int am34min, int am34max, int m);

    // globals from vrr.cc
  protected:
    void int_init_buildgc(int order,
                          int am1, int am2, int am3, int am4,
                          int nc1, int nc2, int nc3, int nc4);
    void int_done_buildgc();
    void int_buildgcam(int minam1, int minam2, int minam3, int minam4,
                       int maxam1, int maxam2, int maxam3, int maxam4,
                       int dam1, int dam2, int dam3, int dam4,
                       int sh1, int sh2, int sh3, int sh4,
                       int eAB);

    // globals from print2e.cc
  protected:
    void int_offset_print(std::ostream &,
                          double *buffer,
                          Ref c1, int s1,
                          Ref c2, int s2,
                          Ref c3, int s3,
                          Ref c4, int s4);
    void int_offset_print_n(std::ostream &, double *buffer,
                            int n1, int n2, int n3, int n4,
                            int o1, int o2, int o3, int o4,
                            int e12, int e13e24, int e34);
    void int_print(std::ostream &, double *buffer,
                   Ref c1, int s1,
                   Ref c2, int s2,
                   Ref c3, int s3,
                   Ref c4, int s4);
    void int_print_n(std::ostream &, double *buffer,
                     int n1, int n2, int n3, int n4,
                     int e12, int e13e24, int e34);
    void int_print_intermediates(std::ostream &);

    // locals from hrr.cc
  protected:
    void shiftam_12(double *I0100, double *I1000, double *I0000,
                    int am1, int am2, int am3, int am4);
    void shiftam_12eAB(double *I0100, double *I1000, double *I0000,
                       int am1, int am2, int am3, int am4);
    void shiftam_34(double *I0001, double *I0010, double *I0000,
                    int am1, int am2, int am3, int am4);
        
    // globals from hrr.cc
  protected:
    void int_init_shiftgc(int order, int am1, int am2, int am3, int am4);
    void int_done_shiftgc();
    double *int_shiftgcam(int gc1, int gc2, int gc3, int gc4,
                          int tam1, int tam2, int tam3, int tam4, int peAB);

    // locals from init2e.cc
  protected:
    void alloc_inter(int nprim,int nshell);
    void compute_shell_1(Ref cs, int, int);
    void compute_prim_2(Ref cs1,int,int,
                        Ref cs2,int,int);


    // globals from init2e.cc
  protected:
    double *int_initialize_erep(size_t storage, int order,
                                const Ref &cs1,
                                const Ref &cs2,
                                const Ref &cs3,
                                const Ref &cs4);
    void int_done_erep();

    // from tformv3.cc
  protected:
    double *source;
    double *target;
    double *scratch;
    int nsourcemax;
    // transform implementation functions:
    void transform_init();
    void transform_done();
    void source_space(int nsource);
    void copy_to_source(double *integrals, int nsource);
    void do_gencon_sparse_transform_2e(Integral*integ,
                                       double *integrals, double *target,
                                       int index,
                                       GaussianShell *sh1, GaussianShell *sh2,
                                       GaussianShell *sh3, GaussianShell *sh4);
    // functions for general use outside of tformv3.cc:
    // integrals and target may overlap
    void transform_2e_slow(Integral *,
                      double *integrals, double *target,
                      GaussianShell *sh1, GaussianShell *sh2,
                      GaussianShell *sh3, GaussianShell *sh4);
    void transform_2e(Integral *,
                      double *integrals, double *target,
                      GaussianShell *sh1, GaussianShell *sh2,
                      GaussianShell *sh3, GaussianShell *sh4);

    // locals from comp2e.cc
  protected:
    void compute_erep(int flags, int *psh1, int *psh2, int *psh3, int *psh4,
                      int dam1, int dam2, int dam3, int dam4);
    void compute_erep_1der(int flags, double *buffer,
                           int *psh1, int *psh2, int *psh3, int *psh4,
                           int dercenter);
    void nonredundant_erep(double *buffer, int e12, int e34, int e13e24,
                           int n1, int n2, int n3, int n4,
                           int *red_off, int *nonred_off);
    void compute_erep_bound1der(int flags, double *buffer,
                                int *psh1, int *psh2, int *psh3, int *psh4);

    // globals from comp2e.cc
  protected:
    void int_erep_bound1der(int flags, int bsh1, int bsh2, int *size);


    // global vars from bounds.h
  protected:
    typedef signed char int_bound_t;
    enum { int_bound_min = SCHAR_MIN, int_bound_max = SCHAR_MAX };
    int_bound_t int_Q;    
    int_bound_t int_R;    
    int_bound_t *int_Qvec;
    int_bound_t *int_Rvec;

    // global routines from bounds.cc
  protected:
    void int_init_bounds_nocomp();
    void int_init_bounds_1der_nocomp();
    void int_bounds_comp(int s1, int s2);
    void int_bounds_1der_comp(int s1, int s2);
    int int_erep_2bound(int s1, int s2);
    int int_erep_0bound_1der();
    int int_erep_2bound_1der(int s1, int s2);

    // local routines from bounds.cc
  protected:
    void compute_bounds(int_bound_t *overall, int_bound_t *vec, int flag);
    void compute_bounds_shell(int_bound_t *overall, int_bound_t *vec,
                              int flag, int sh1, int sh2);

    // global routines from storage.cc
  protected:
    int int_have_stored_integral(int sh1,int sh2,int sh3,int sh4,
                                 int p12,int p34,int p13p24);
    void int_store_integral(int sh1,int sh2,int sh3,int sh4,
                            int p12,int p34,int p13p24,
                            int size);

    // from offsets.cc
  protected:
    void int_initialize_offsets2();
    void int_done_offsets2();

    // from comp2e3c.cc
  protected:
    void make_int_unit_shell();
    void delete_int_unit_shell();

  protected:
    // for intermediate storage:
    int used_storage_;
    int used_storage_build_;
    int used_storage_shift_;

  public:
    // bs4 must be null for 3 center integrals
    // bs2 must be null for 2 center integrals
    // bs1 and bs3 must be nonnull.
    Int2eV3(Integral *,
            const Ref&bs1,
            const Ref&bs2,
            const Ref&bs3,
            const Ref&bs4,
            int order, size_t storage);
    ~Int2eV3();

    // storage.cc: for the storage of integrals
    void init_storage(int size);
    void done_storage();

    // for intermediate storage
    int storage_used() { return used_storage_; }

    // bounds.cc
    void init_bounds();
    void init_bounds_1der();
    void done_bounds();
    void done_bounds_1der();
    // Covert a bound to/from the log of the bound (returns 2^bound)
    // replace:
    //double int_bound_to_double(int bound);
    //double int_bound_double(int value);
    //int int_bound_log(double value);
    static double logbound_to_bound(int);
    static int bound_to_logbound(double value);

    // If redundant is false the redundant integrals that arise
    // when a shell index is repeated are stored.
    // The default is true.
    int redundant() { return redundant_; }
    void set_redundant(int i) { redundant_ = i; }

    // If permute is true the routines are allowed to permute indices.
    // The default is false.
    int permute() { return permute_; }
    void set_permute(int i) { permute_ = i; }

    int used_storage() const { return used_storage_; }

    // from comp2e.cc
    void erep(int &psh1, int &psh2, int &psh3, int &psh4);
    void erep(int *shells, int  *sizes);
    void erep_all1der(int &psh1, int &psh2, int &psh3, int &psh4,
                      der_centersv3_t *der_centers);
    void erep_all1der(int *shells, int  *sizes,
                      der_centersv3_t *dercenters);

    // from comp2e3c.cc
    void erep_2center(int &psh1, int &psh2);
    void erep_2center(int *shells, int  *sizes);
    void erep_3center(int &psh1, int &psh2, int &psh3);
    void erep_3center(int *shells, int  *sizes);

    // from bounds.cc
    int erep_4bound(int s1, int s2, int s3, int s4);
    int erep_4bound_1der(int s1, int s2, int s3, int s4);

    double *buffer() { return int_buffer; }

    Ref basis()
    {
      if (bs1_==bs2_ && bs1_ == bs3_ && bs1_ == bs4_) return bs1_;
      return 0;
    }
    Ref basis1() { return bs1_; }
    Ref basis2() { return bs2_; }
    Ref basis3() { return bs3_; }
    Ref basis4() { return bs4_; }

    Ref cs1() const { return int_cs1; }
    Ref cs2() const { return int_cs2; }
    Ref cs3() const { return int_cs3; }
    Ref cs4() const { return int_cs4; }

    GaussianBasisSet * pcs1() const { return int_cs1.pointer(); }
    GaussianBasisSet * pcs2() const { return int_cs2.pointer(); }
    GaussianBasisSet * pcs3() const { return int_cs3.pointer(); }
    GaussianBasisSet * pcs4() const { return int_cs4.pointer(); }
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/intv3/inttest.cc0000644001335200001440000006215707452522322021063 0ustar  cljanssusers//
// inttest.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

void test_int_shell_1e(const Ref&, const Ref &int1ev3,
                       void (Int1eV3::*int_shell_1e)(int,int),
                       int permute);
void test_3_center(const Ref&, const Ref &);
void test_4_center(const Ref& keyval, const Ref &int2ev3);
void test_4der_center(const Ref&, const Ref &int2ev3);

#define maxint 9

void
testint(const Ref& in)
{
  if (in.null()) {
      cout << "null integral generator" << endl;
      abort();
    }
}

void
testint(const Ref& in)
{
  if (in.null()) {
      cout << "null integral generator" << endl;
      abort();
    }
}

void
testint(const Ref& in)
{
  if (in.null()) {
      cout << "null integral generator" << endl;
      abort();
    }
}

void
testint(const Ref& in)
{
  if (in.null()) {
      cout << "null integral generator" << endl;
      abort();
    }
}

void
do_bounds_stats(const Ref& keyval,
                const Ref &int2ev3)
{
  int i,j;
  int nshell = int2ev3->basis()->nshell();
  int eps = -10;
  int *nonzero = new int[nshell];
  for (i=0; ierep_4bound(i,j,-1,-1) > eps) {
              nonzero[i]++;
            }
        }
    }
  for (i=0; ibasis()->shell_to_center(i);
      int npq = (i*(i+1))/2;
      cout<eps=%4d npq>eps/nsh=%9.4f /nat=%9.4f",
                     i, natom, npq, nonzero[i], double(nonzero[i])/i,
                     double(nonzero[i])/natom)
          << endl;
    }
  delete[] nonzero;
}

int
main(int argc, char **argv)
{
  int ii, i,j,k,l,m,n;

  Ref msg = MessageGrp::initial_messagegrp(argc,argv);
  if (msg.null()) msg = new ProcMessageGrp();
  MessageGrp::set_default_messagegrp(msg);

  Ref tim = new ParallelRegionTimer(msg,"inttest", 1, 1);

  char *infile = new char[strlen(SRCDIR)+strlen("/inttest.in")+1];
  sprintf(infile,SRCDIR "/inttest.in");
  if (argc == 2) {
    infile = argv[1];
    }

  Ref pkv(new ParsedKeyVal(infile));
  Ref tkeyval(new PrefixKeyVal(":test", pkv));

  Ref basis = require_dynamic_cast(
    tkeyval->describedclassvalue("basis").pointer(),"main\n");
  Ref mol = basis->molecule();

  int tproc = tkeyval->intvalue("test_processor");
  if (tproc >= msg->n()) tproc = 0;
  int me = msg->me();

  if (me == tproc) cout << "testing on processor " << tproc << endl;

  int storage = tkeyval->intvalue("storage");
  cout << "storage = " << storage << endl;
  Ref intgrl = new IntegralV3(basis,basis,basis,basis);
  Ref int1ev3 = new Int1eV3(intgrl.pointer(),basis,basis,1);
  Ref int2ev3 = new Int2eV3(intgrl.pointer(),basis,basis,basis,basis,
                                   1, storage);

  int permute = tkeyval->booleanvalue("permute");
  tim->enter("overlap");
  if (me == tproc && tkeyval->booleanvalue("overlap")) {
      cout << scprintf("testing overlap:\n");
      test_int_shell_1e(tkeyval, int1ev3, &Int1eV3::overlap, permute);
    }
  tim->change("kinetic");
  if (me == tproc && tkeyval->booleanvalue("kinetic")) {
      cout << scprintf("testing kinetic:\n");
      test_int_shell_1e(tkeyval, int1ev3, &Int1eV3::kinetic, permute);
    }
  tim->change("hcore");
  if (me == tproc && tkeyval->booleanvalue("hcore")) {
      cout << scprintf("testing hcore:\n");
      test_int_shell_1e(tkeyval, int1ev3, &Int1eV3::hcore, permute);
    }
  tim->change("nuclear");
  if (me == tproc && tkeyval->booleanvalue("nuclear")) {
      cout << scprintf("testing nuclear:\n");
      test_int_shell_1e(tkeyval, int1ev3, &Int1eV3::nuclear, permute);
    }
  tim->change("3 center");
  if (me == tproc && tkeyval->booleanvalue("3")) {
      test_3_center(tkeyval, int2ev3);
    }
  tim->change("4 center");
  if (me == tproc && tkeyval->booleanvalue("4")) {
      test_4_center(tkeyval, int2ev3);
    }
  tim->change("4 center der");
  if (me == tproc && tkeyval->booleanvalue("4der")) {
      test_4der_center(tkeyval, int2ev3);
    }
  tim->change("bound stats");
  if (me == tproc && tkeyval->booleanvalue("boundstats")) {
      do_bounds_stats(tkeyval, int2ev3);
    }

  tim->change("IntegralV3");
  Ref integral = new IntegralV3(basis);
  Ref overlap = integral->overlap();
  testint(overlap);
  Ref kinetic = integral->kinetic();
  testint(kinetic);
  Ref kinetic_der = integral->kinetic_deriv();
  testint(kinetic_der);
  Ref overlap_der = integral->overlap_deriv();
  testint(overlap_der);
  Ref nuclear_der = integral->nuclear_deriv();
  testint(nuclear_der);
  Ref erep = integral->electron_repulsion();
  testint(erep);
  Ref erep_der = integral->electron_repulsion_deriv();
  testint(erep_der);
  tim->exit();

  tim->print();
  return 0;
}

void
do_shell_test_1e(const Ref &int1ev3,
                 void (Int1eV3::*int_shell_1e)(int,int),
                 int permute, int i, int j, int na, int nb,
                 double *buf, double *pbuf)
{
  int ii = 0;
  int a;
  double *buffer = int1ev3->buffer();
  (int1ev3.pointer()->*int_shell_1e)(i, j);
  for (a=0; a*int_shell_1e)(j, i);
  for (a=0; a 1.0e-13) {
              cout << scprintf("----- 1e perm failed:"
                               "<%d %d|%d %d>:"
                               " %18.14f != %18.14f "
                               "<%d %d|%d %d>\n",
                               i, a, j, b,
                               buf[ii],
                               pbuf[a + na*b],
                               j, b, i, a);
            }
          if (fabs(buf[ii]) > 1.0e-15) {
              cout << scprintf(" <(%d %d)|(%d %d)> = %15.11f\n",
                               i,a,j,b, buf[ii]);
            }
          ii++;
        }
    }
}

void
test_int_shell_1e(const Ref& keyval, const Ref &int1ev3,
                  void (Int1eV3::*int_shell_1e)(int,int),
                  int permute)
{
  int flags = 0;
  Ref basis = int1ev3->basis();
  int maxfunc = basis->max_nfunction_in_shell();
  int size = maxfunc * maxfunc;
  double *buf = new double[size];
  double *pbuf = new double[size];
  int nshell = int1ev3->basis()->nshell();

  for (int i=0; ishell(i).nfunction();
      for (int j=0; jshell(j).nfunction();
          do_shell_test_1e(int1ev3, int_shell_1e, permute,
                           i, j, na, nb, buf, pbuf);

        }
    }

  delete[] buf;
  delete[] pbuf;
}

void
test_3_center(const Ref& keyval, const Ref &int2ev3)
{
  int ii, i,j,k,l,m,n;

  int2ev3->set_redundant(1);
  int2ev3->set_permute(0);
  double *buffer = int2ev3->buffer();
  int nshell = int2ev3->basis()->nshell();

  for (i=0; ierep_2center(sh,sizes);
          ii = 0;
          for (k=0; k1.0e-15)
                      cout << scprintf(" ((%d %d)|(%d %d)) = %15.11f\n",
                                       sh[0],k,sh[1],l, buffer[ii]);
                  ii++;
                }
            }
        }
    }

  for (i=0; ierep_3center(sh,sizes);
              ii = 0;
              for (k=0; k1.0e-15)
                              cout << scprintf(
                                  " ((%d %d)|(%d %d)(%d %d)) = %15.11f\n",
                                  sh[0],k,sh[1],l,sh[2],n, buffer[ii]);
                          ii++;
                        }
                    }
                }
            }
        }
    }

}

void
init_shell_perm(const Ref &int2ev3, double *integrals,
                double buff[maxint][maxint][maxint][maxint],
                int sh[4], int sizes[4])
{
  int i, j, k, l;
  int oldp = int2ev3->permute();
  int2ev3->set_permute(0);
  int2ev3->erep(sh, sizes);
  int2ev3->set_permute(oldp);
  for (i=0; i &int2ev3, double *integrals,
                 double buff[maxint][maxint][maxint][maxint],
                 int sh[4], int sizes[4], int p0, int p1, int p2, int p3)
{
  int ip[4], p[4];
  int psizes[4];
  int psh[4];
  int index = 0;
  int i[4];
  p[0] = p0;
  p[1] = p1;
  p[2] = p2;
  p[3] = p3;
  ip[p0] = 0;
  ip[p1] = 1;
  ip[p2] = 2;
  ip[p3] = 3;
  psh[0] = sh[p0];
  psh[1] = sh[p1];
  psh[2] = sh[p2];
  psh[3] = sh[p3];
  int oldp = int2ev3->permute();
  int2ev3->set_permute(0);
  int2ev3->erep(psh, psizes);
  int2ev3->set_permute(oldp);
  for (i[0]=0; i[0] 1.0e-13) {
                      cout << scprintf("perm %d %d %d %d failed:"
                             "((%d %d)(%d %d)|(%d %d)(%d %d)):"
                             " %18.14f != %18.14f "
                             "((%d %d)(%d %d)|(%d %d)(%d %d))\n",
                             p0, p1, p2, p3,
                             sh[0],i[0], sh[1],i[1], sh[2],i[2], sh[3],i[3],
                             buff[i[ip[0]]][i[ip[1]]][i[ip[2]]][i[ip[3]]],
                             integrals[index],
                             psh[0],i[p[0]], psh[1],i[p[1]],
                             psh[2],i[p[2]], psh[3],i[p[3]]);
                    }
                  index++;
                }
            }
        }
    }
}

void
do_shell_quartet_test(const Ref &int2ev3,
                      int print, int printbounds, int bounds, int permute,
                      const Ref& keyval,
                      int i, int j, int k, int l)
{
  int sh[4], sizes[4];
  int ibuf;
  int ii, jj, kk, ll;
  sh[0] = i;
  sh[1] = j;
  sh[2] = k;
  sh[3] = l;
  double maxintegral, integralbound;
  int boundijkl;
  if (bounds) {
      integralbound
          = int2ev3->logbound_to_bound(
              (boundijkl = int2ev3->erep_4bound(i,j,k,l))
              );
    }
  double *buffer = int2ev3->buffer();
  int2ev3->erep(sh,sizes);
  ibuf = 0;
  maxintegral = 0.0;
  for (ii=0; ii maxintegral) {
                      maxintegral = absint;
                    }
                  if (bounds &&  absint > integralbound) {
                      cout << scprintf("((%d %d)(%d %d)|(%d %d)(%d %d)) = %15.11f, "
                             "bound = %15.11f\n",
                             sh[0], ii, sh[1], jj, sh[2], kk, sh[3], ll,
                             buffer[ibuf], integralbound);
                      abort();
                    }
                  if (print && (absint > 1.0e-9
                                || (bounds && integralbound > 1.0e-9))) {
                      cout << scprintf(" ((%d %d)(%d %d)|(%d %d)(%d %d))"
                             " = %15.11f",
                             sh[0],ii,
                             sh[1],jj,
                             sh[2],kk,
                             sh[3],ll,
                             buffer[ibuf]);
                      if (bounds) {
                          cout << scprintf(" (%2d%% of bound)",
                                 (int)(100*(absint/integralbound)));
                        }
                      cout << scprintf("\n");
                    }
                  ibuf++;
                }
            }
        }
    }

  if (permute) {
      double buff1[maxint][maxint][maxint][maxint];
      sh[0] = i;
      sh[1] = j;
      sh[2] = k;
      sh[3] = l;
      init_shell_perm(int2ev3, buffer, buff1, sh, sizes);
      check_shell_perm(int2ev3, buffer, buff1, sh, sizes, 0, 1, 2, 3);
      check_shell_perm(int2ev3, buffer, buff1, sh, sizes, 1, 0, 2, 3);
      check_shell_perm(int2ev3, buffer, buff1, sh, sizes, 0, 1, 3, 2);
      check_shell_perm(int2ev3, buffer, buff1, sh, sizes, 1, 0, 3, 2);
      check_shell_perm(int2ev3, buffer, buff1, sh, sizes, 2, 3, 0, 1);
      check_shell_perm(int2ev3, buffer, buff1, sh, sizes, 2, 3, 1, 0);
      check_shell_perm(int2ev3, buffer, buff1, sh, sizes, 3, 2, 0, 1);
      check_shell_perm(int2ev3, buffer, buff1, sh, sizes, 3, 2, 1, 0);
    }

  if (bounds) {
      int boundij = int2ev3->erep_4bound(i,j,-1,-1);
      int boundkl = int2ev3->erep_4bound(-1,-1,k,l);
      int badbound = 0;
      if (boundij < boundijkl || boundkl < boundijkl) {
          badbound = 1;
        }
      if (badbound || printbounds) {
          cout << scprintf("max(%d,%d,%d,%d)=%7.4f, bnd=%7.4f, "
                 "bnd(%d,%d,*,*)=%7.4f, bnd(*,*,%d,%d)=%7.4f\n",
                 i, j, k, l, maxintegral, integralbound,
                 i,j, int2ev3->logbound_to_bound(boundij),
                 k,l, int2ev3->logbound_to_bound(boundkl));
        }
      if (badbound) {
          cout << scprintf("ERROR: bad bound\n");
          abort();
        }
    }
}

void
do_4_center_test(const Ref &int2ev3, int print, int printbounds,
                 int bounds, int permute,
                 const Ref& keyval)
{
  int ii,jj,kk,ll, i,j,k,l, ibuf;
  int nshell = int2ev3->basis()->nshell();
  int unique = keyval->booleanvalue("unique");
  int timestats = keyval->booleanvalue("timestats");
  Ref timer = new RegionTimer();

  if (!timestats) {
      for (i=0; iget_cpu_time();
          for (j=0; j= nshell) ish = nshell-1;
              if (jsh >= nshell) jsh = nshell-1;
              if (ksh >= nshell) ksh = nshell-1;
              if (lsh >= nshell) lsh = nshell-1;
              sh[0] = ish;
              sh[1] = jsh;
              sh[2] = ksh;
              sh[3] = lsh;
              int2ev3->erep(sh,sizes);
            }
          double t2 = timer->get_cpu_time();
          times[i] = t2-t1;
        }
      double ave = 0.0;
      for (i=0; i& keyval, const Ref &int2ev3)
{
  int i;

  cout << scprintf("4 center test:\n");
  cout << scprintf("  on entry int2ev3 used %d bytes\n", int2ev3->used_storage());

  int2ev3->set_permute(0);
  int2ev3->set_redundant(1);

  int storage = keyval->intvalue("storage") - int2ev3->used_storage();
  if (storage < 0) storage = 0;
  if (keyval->booleanvalue("store_integrals")) storage = 0;
  int niter = keyval->intvalue("niter");
  int print = keyval->booleanvalue("print");
  int bounds = keyval->booleanvalue("bounds");
  int permute = keyval->booleanvalue("permute");
  int printbounds = keyval->booleanvalue("printbounds");

  cout << scprintf("  storage   = %d\n", storage);
  cout << scprintf("  niter     = %d\n", niter);
  cout << scprintf("  print     = %d\n", print);
  cout << scprintf("  bounds    = %d\n", bounds);
  cout << scprintf("  permute   = %d\n", permute);
  cout << scprintf("printbounds = %d\n", printbounds);

  if (bounds) int2ev3->init_bounds();

  int2ev3->init_storage(storage);

  for (i=0; icount("quartet") == 4) {
      do_shell_quartet_test(int2ev3, print, printbounds, bounds, permute,
                            keyval,
                            keyval->intvalue("quartet", 0),
                            keyval->intvalue("quartet", 1),
                            keyval->intvalue("quartet", 2),
                            keyval->intvalue("quartet", 3));
    }

  int2ev3->done_storage();
  int2ev3->done_bounds();
}

void
do_shell_quartet_der_test(const Ref &int2ev3,
                          double* buffer, int print, int printbounds,
                          int bounds, int permute,
                          const Ref& keyval,
                          int i, int j, int k, int l)
{
  int ii,jj,kk,ll, ibuf, ider, xyz;
  der_centersv3_t dercenters;

  int sh[4], sizes[4];
  sh[0] = i;
  sh[1] = j;
  sh[2] = k;
  sh[3] = l;
  double maxintegral = 0.0, integralbound;
  int boundijkl;
  if (bounds) {
      integralbound
          = int2ev3->logbound_to_bound(
              (boundijkl = int2ev3->erep_4bound_1der(i,j,k,l))
              );
    }
  int2ev3->erep_all1der(sh,sizes,&dercenters);
  ibuf = 0;
  for (ider=0; ider maxintegral) {
                              maxintegral = absint;
                            }
                          if (bounds &&  absint > integralbound) {
                              cout << scprintf("((%d %d)(%d %d)|(%d %d)(%d %d))"
                                     " = %15.11f, bound = %15.11f\n",
                                     sh[0], ii, sh[1], jj,
                                     sh[2], kk, sh[3], ll,
                                     buffer[ibuf], integralbound);
                              abort();
                            }
                          if (print && absint > 1.0e-15) {
                              cout << scprintf(" ((%d %d)(%d %d)"
                                     "|(%d %d)(%d %d))(%d %d)"
                                     " = %15.11f\n",
                                     sh[0],ii,
                                     sh[1],jj,
                                     sh[2],kk,
                                     sh[3],ll,
                                     dercenters.num[ider], xyz,
                                     buffer[ibuf]
                                  );
                            }
                          ibuf++;
                        }
                    }
                }
            }
        }
    }

  if (bounds) {
      int boundij = int2ev3->erep_4bound_1der(i,j,-1,-1);
      int boundkl = int2ev3->erep_4bound_1der(-1,-1,k,l);
      int badbound = 0;
      if (boundij < boundijkl || boundkl < boundijkl) {
          badbound = 1;
        }
      if (badbound || printbounds) {
          cout << scprintf("max(%d,%d,%d,%d)=%7.4f, bnd=%7.4f, "
                 "bnd(%d,%d,*,*)=%8.4f, bnd(*,*,%d,%d)=%8.4f\n",
                 i, j, k, l, maxintegral, integralbound,
                 i,j, int2ev3->logbound_to_bound(boundij),
                 k,l, int2ev3->logbound_to_bound(boundkl));
        }
      if (badbound) {
          cout << scprintf("ERROR: bad bound\n");
          abort();
        }
    }
}

void
do_test_4der_center(const Ref &int2ev3,
                    double* buffer, int print, int printbounds,
                    int bounds, int permute,
                    const Ref& keyval)
{
  int i,j,k,l;
  int nshell = int2ev3->basis()->nshell();
  for (i=0; i& keyval, const Ref &int2ev3)
{
  int i;

  int2ev3->set_permute(0);
  int2ev3->set_redundant(1);
  double *buffer = int2ev3->buffer();

  int niter = keyval->intvalue("niter");
  int print = keyval->booleanvalue("print");
  int bounds = keyval->booleanvalue("bounds");
  int printbounds = keyval->booleanvalue("printbounds");
  int permute = keyval->booleanvalue("permute");

  cout << scprintf("4 center derivative test:\n");
  cout << scprintf("  niter      = %d\n", niter);
  cout << scprintf("  print      = %d\n", print);
  cout << scprintf("  bounds     = %d\n", bounds);
  cout << scprintf("printbounds  = %d\n", printbounds);
  cout << scprintf("  permute    = %d\n", permute);

  if (bounds) int2ev3->init_bounds_1der();

  for (i=0; icount("quartet") == 4) {
      do_shell_quartet_der_test(int2ev3, buffer, print, printbounds,
                                bounds, permute,
                                keyval,
                                keyval->intvalue("quartet", 0),
                                keyval->intvalue("quartet", 1),
                                keyval->intvalue("quartet", 2),
                                keyval->intvalue("quartet", 3));
    }

  if (bounds) int2ev3->done_bounds_1der();
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/intv3/inttest.in0000644001335200001440000001641507357700250021102 0ustar  cljanssusers% Test -*- KeyVal -*- input for the integrals package.

molecule = $:h2o
basisset = $:currentbas

ne2: (
   { atoms    geometry } = {
      Ne  [ 0.0 0.0 -1.0 ]
      Ne  [ 0.0 0.0  1.0 ]
   }
)

h2o: (
  symmetry=c1
  { atoms geometry} = {
    H  [   1.5  0.0  -0.3 ]
    H  [  -1.5  0.0  -0.3 ]
    O  [   0.0  0.0   1.0 ]
   }
)

h2odim: (
  symmetry = C1
  angstroms = yes
  { atoms geometry } = {
    O  [ 0.0  0.0 0.0  ]
    H  [ 0.0  0.7 0.7  ]
    H  [ 0.0 -0.7 0.7 ]
    O  [ 10.0  0.0 0.0  ]
    H  [ 10.0  0.7 0.7  ]
    H  [ 10.0 -0.7 0.7 ]
  }
)

heh: (
  symmetry=c1
  { atoms geometry} = {
    He  [  -1.0  0.0  0.0 ]
    H   [   1.0  0.0  0.0 ]
  }
)

h: (
  { atoms    geometry } = {
     H  [ 0.0 0.0 0.0 ]
  }
)

longmol: (
  symmetry = CS
  %angstroms = yes
  { atoms geometry } = {
    %H     [    -2.0            0.3            0.0        ]
    %C     [    -1.0           -0.3            0.0        ]
    %H     [    -1.0           -0.8            0.5        ]
    %C     [     0.0            0.3            0.0        ]
    %H     [     0.0            0.8            0.5        ]
    %C     [     1.0           -0.3            0.0        ]
    %H     [     1.0           -0.8            0.5        ]
    %H     [     2.0            0.3            0.0        ]

    C     [ -2.42           -0.6670633120    0.0000000000]
    H     [ -2.42           -1.8695710249    1.6614398139]
    H     [ -2.42           -1.8695710249   -1.6614398139]
    H     [ -4.10            0.5277016964   -0.0000000000]

    C     [  0.00            0.9521813537   -0.0000000000]
    H     [  0.00            2.1740906572    1.6546551675]
    H     [  0.00            2.1740906572   -1.6546551675]
    C     [  2.42           -0.9521813537   -0.0000000000]
    H     [  2.42           -2.1740906572    1.6546551675]
    H     [  2.42           -2.1740906572   -1.6546551675]

    C     [  4.82            0.9521813537   -0.0000000000]
    H     [  4.82            2.1740906572    1.6546551675]
    H     [  4.82            2.1740906572   -1.6546551675]
    C     [  7.26           -0.9521813537   -0.0000000000]
    H     [  7.26           -2.1740906572    1.6546551675]
    H     [  7.26           -2.1740906572   -1.6546551675]

    C     [  9.68            0.9521813537   -0.0000000000]
    H     [  9.68            2.1740906572    1.6546551675]
    H     [  9.68            2.1740906572   -1.6546551675]
    C     [ 12.10           -0.9521813537   -0.0000000000]
    H     [ 12.10           -2.1740906572    1.6546551675]
    H     [ 12.10           -2.1740906572   -1.6546551675]

    C     [ 14.52            0.9521813537   -0.0000000000]
    H     [ 14.52            2.1740906572    1.6546551675]
    H     [ 14.52            2.1740906572   -1.6546551675]
    C     [ 16.94           -0.9521813537   -0.0000000000]
    H     [ 16.94           -2.1740906572    1.6546551675]
    H     [ 16.94           -2.1740906572   -1.6546551675]

    C     [ 19.36            0.9521813537   -0.0000000000]
    H     [ 19.36            2.1740906572    1.6546551675]
    H     [ 19.36            2.1740906572   -1.6546551675]
    C     [ 21.78           -0.9521813537   -0.0000000000]
    H     [ 21.78           -2.1740906572    1.6546551675]
    H     [ 21.78           -2.1740906572   -1.6546551675]

    %C     [ 24.20            0.9521813537   -0.0000000000]
    %H     [ 24.20            2.1740906572    1.6546551675]
    %H     [ 24.20            2.1740906572   -1.6546551675]
    %C     [ 26.62           -0.9521813537   -0.0000000000]
    %H     [ 26.62           -2.1740906572    1.6546551675]
    %H     [ 26.62           -2.1740906572   -1.6546551675]

    %C     [ 29.04            0.9521813537   -0.0000000000]
    %H     [ 29.04            2.1740906572    1.6546551675]
    %H     [ 29.04            2.1740906572   -1.6546551675]
    %C     [ 31.46           -0.9521813537   -0.0000000000]
    %H     [ 31.46           -2.1740906572    1.6546551675]
    %H     [ 31.46           -2.1740906572   -1.6546551675]

    %C     [ 33.88            0.9521813537   -0.0000000000]
    %H     [ 33.88            2.1740906572    1.6546551675]
    %H     [ 33.88            2.1740906572   -1.6546551675]
    %C     [ 36.30           -0.9521813537   -0.0000000000]
    %H     [ 36.30           -2.1740906572    1.6546551675]
    %H     [ 36.30           -2.1740906572   -1.6546551675]

    %C     [  4.84           -0.6670633120    0.0000000000]
    %H     [  4.84           -1.8695710249    1.6614398139]
    %H     [  4.84           -1.8695710249   -1.6614398139]
    %H     [  6.52            0.5277016964    0.0000000000]
  }
)

currentbas: (
  molecule = $:molecule
  %name = "cc-pVTZ"
  %name = "STO-3G"
  %name = "6-31G*"
  %name = "cc-pVDZ"
  %name = "cc-pVTZ"
  name = "cc-pVQZ"
  puream = yes
)

631gs: (
  molecule = $:molecule
  name = "6-31G*"
  puream = yes
)

sto3g: (
  molecule = $:molecule
  name = "STO-3G"
  puream = yes
)

testbas2: (
  molecule = $:molecule
  name = test2
  puream = yes
)

testbas: (
  puream = yes
  name = test
  molecule = $:molecule
)

test: (
   test_processor = 1
   basis = $:basisset
   storage = 10000000
   store_integrals = no
   print_centers = no
   overlap = no
   kinetic = no
   hcore = no
   nuclear = no
   3 = no
   bounds = no
   4 = no
   timestats = no
   4der = no
   print = no
   printbounds = no
   niter = 1
   boundstats = yes
   permute = no
   unique = yes
   %quartet = [0 0 0 1]
   %storage = 10000
 )

% a few basis sets for convenience
basis:(
  hydrogen: sto3gd: [ get = sto3g ]

  oxygen: sto3gd: [ 
    (get = sto3g)
    (get = dfunc)
    %(get = ffunc)
    ]

  oxygen: dfunc: [
     (type: [(am = d)]
            { exp           coef:0 } = {
             1.0             1.0
             }
       )
    ]

  oxygen: ffunc: [
     (type: [(am = f)]
            { exp           coef:0 } = {
             3.0         1.0
             }
       )
    ]

  hydrogen: test: [
    (type: [am = s]
          { exp           coef:0 } = {
            1.0           1.0
            }
     )
    (type: [am = p]
          { exp           coef:0 } = {
            1.0           1.0
            }
     )
    (type: [(am = d)]
          { exp           coef:0 } = {
            1.0           1.0
            }
     )
    (type: [(am = f)]
          { exp           coef:0 } = {
            1.0           1.0
            }
     )
    (type: [(am = g)]
          { exp           coef:0 } = {
            1.0           1.0
            }
     )
    %(type: [(am = h)]
    %      { exp           coef:0 } = {
    %        1.0           1.0
    %        }
    % )
    %(type: [(am = i)]
    %      { exp           coef:0 } = {
    %        1.0           1.0
    %        }
    % )
   ]
  hydrogen: testd: [
    (type: [(am = s)]
          { exp           coef:0 } = {
            3.0           1.0
            }
     )
    (type: [(am = p)]
          { exp           coef:0 } = {
            1.0           1.0
            }
     )
    (type: [(am = d puream = yes)]
          { exp           coef:0 } = {
            1.0           1.0
            }
     )
   ]
  hydrogen: test2: [
     (type: [(am = d)]
       { exp           coef:0 } = {
         1.0           1.0
       }
     )
    ]
  helium: test2: [
     (get = STO-3G)
    ]
)
mpqc-2.3.1/src/lib/chemistry/qc/intv3/intv3.cc0000644001335200001440000001656210201604616020424 0ustar  cljanssusers//
// intv3.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

static ClassDesc IntegralV3_cd(
  typeid(IntegralV3),"IntegralV3",1,"public Integral",
  0, create, create);

extern Ref default_integral;

Integral*
Integral::get_default_integral()
{
  if (default_integral.null())
    default_integral = new IntegralV3;

  return default_integral;
}

IntegralV3::IntegralV3(const Ref &b1,
                       const Ref &b2,
                       const Ref &b3,
                       const Ref &b4):
  Integral(b1,b2,b3,b4)
{
  initialize_transforms();
}

IntegralV3::IntegralV3(StateIn& s) :
  Integral(s)
{
  initialize_transforms();
}

IntegralV3::IntegralV3(const Ref& k) :
  Integral(k)
{
  initialize_transforms();
}

void
IntegralV3::save_data_state(StateOut& s)
{
  Integral::save_data_state(s);
}

IntegralV3::~IntegralV3()
{
  free_transforms();
}

Integral*
IntegralV3::clone()
{
  return new IntegralV3;
}

CartesianIter *
IntegralV3::new_cartesian_iter(int l)
{
  return new CartesianIterV3(l);
}

RedundantCartesianIter *
IntegralV3::new_redundant_cartesian_iter(int l)
{
  return new RedundantCartesianIterV3(l);
}

RedundantCartesianSubIter *
IntegralV3::new_redundant_cartesian_sub_iter(int l)
{
  return new RedundantCartesianSubIterV3(l);
}

SphericalTransformIter *
IntegralV3::new_spherical_transform_iter(int l, int inv, int subl)
{
  if (l>maxl_ || l<0) {
      ExEnv::errn() << "IntegralV3::new_spherical_transform_iter: bad l" << endl;
      abort();
    }
  if (subl == -1) subl = l;
  if (subl < 0 || subl > l || (l-subl)%2 != 0) {
      ExEnv::errn() << "IntegralV3::new_spherical_transform_iter: bad subl" << endl;
      abort();
    }
  if (inv) {
      return new SphericalTransformIter(ist_[l][(l-subl)/2]);
    }
  return new SphericalTransformIter(st_[l][(l-subl)/2]);
}

const SphericalTransform *
IntegralV3::spherical_transform(int l, int inv, int subl)
{
  if (l>maxl_ || l<0) {
      ExEnv::errn() << "IntegralV3::spherical_transform_iter: bad l" << endl;
      abort();
    }
  if (subl == -1) subl = l;
  if (subl < 0 || subl > l || (l-subl)%2 != 0) {
      ExEnv::errn() << "IntegralV3::spherical_transform_iter: bad subl" << endl;
      abort();
    }
  if (inv) {
      return ist_[l][(l-subl)/2];
    }
  return st_[l][(l-subl)/2];
}

Ref
IntegralV3::overlap()
{
  return new OneBodyIntV3(this, bs1_, bs2_, &Int1eV3::overlap);
}

Ref
IntegralV3::kinetic()
{
  return new OneBodyIntV3(this, bs1_, bs2_, &Int1eV3::kinetic);
}

Ref
IntegralV3::nuclear()
{
  return new OneBodyIntV3(this, bs1_, bs2_, &Int1eV3::nuclear);
}

Ref
IntegralV3::hcore()
{
  return new OneBodyIntV3(this, bs1_, bs2_, &Int1eV3::hcore);
}

Ref
IntegralV3::point_charge1(const Ref& dat)
{
  Ref unit(new GaussianBasisSet(GaussianBasisSet::Unit));
  return new OneBodyOneCenterWrapper(new PointChargeIntV3(this, bs1_, unit ,dat));
}

Ref
IntegralV3::point_charge(const Ref& dat)
{
  return new PointChargeIntV3(this, bs1_, bs2_, dat);
}

Ref
IntegralV3::efield_dot_vector(const Ref&dat)
{
  return new EfieldDotVectorIntV3(this, bs1_, bs2_, dat);
}

Ref
IntegralV3::dipole(const Ref& dat)
{
  return new DipoleIntV3(this, bs1_, bs2_, dat);
}

Ref
IntegralV3::quadrupole(const Ref& dat)
{
  throw std::runtime_error("IntegralV3 cannot compute quadrupole moment integrals yet. Try IntegralCints instead.");
}

Ref
IntegralV3::overlap_deriv()
{
  return new OneBodyDerivIntV3(this, bs1_, bs2_, &Int1eV3::overlap_1der);
}

Ref
IntegralV3::kinetic_deriv()
{
  return new OneBodyDerivIntV3(this, bs1_, bs2_, &Int1eV3::kinetic_1der);
}

Ref
IntegralV3::nuclear_deriv()
{
  return new OneBodyDerivIntV3(this, bs1_, bs2_, &Int1eV3::nuclear_1der);
}

Ref
IntegralV3::hcore_deriv()
{
  return new OneBodyDerivIntV3(this, bs1_, bs2_, &Int1eV3::hcore_1der);
}

Ref
IntegralV3::electron_repulsion()
{
  return new TwoBodyIntV3(this, bs1_, bs2_, bs3_, bs4_, storage_);
}

Ref
IntegralV3::electron_repulsion3()
{
  return new TwoBodyThreeCenterIntV3(this, bs1_, bs2_, bs3_, storage_);
}

Ref
IntegralV3::electron_repulsion2()
{
  return new TwoBodyTwoCenterIntV3(this, bs1_, bs2_, storage_);
}

Ref
IntegralV3::electron_repulsion_deriv()
{
  return new TwoBodyDerivIntV3(this, bs1_, bs2_, bs3_, bs4_, storage_);
}

void
IntegralV3::set_basis(const Ref &b1,
                      const Ref &b2,
                      const Ref &b3,
                      const Ref &b4)
{
  free_transforms();
  Integral::set_basis(b1,b2,b3,b4);
  initialize_transforms();
}

void
IntegralV3::free_transforms()
{
  int i,j;
  for (i=0; i<=maxl_; i++) {
      for (j=0; j<=i/2; j++) {
          delete st_[i][j];
          delete ist_[i][j];
        }
      delete[] st_[i];
      delete[] ist_[i];
    }
  delete[] st_;
  delete[] ist_;
  st_ = 0;
  ist_ = 0;
}

void
IntegralV3::initialize_transforms()
{
  maxl_ = -1;
  int maxam;
  maxam = bs1_.nonnull()?bs1_->max_angular_momentum():-1;
  if (maxl_ < maxam) maxl_ = maxam;
  maxam = bs2_.nonnull()?bs2_->max_angular_momentum():-1;
  if (maxl_ < maxam) maxl_ = maxam;
  maxam = bs3_.nonnull()?bs3_->max_angular_momentum():-1;
  if (maxl_ < maxam) maxl_ = maxam;
  maxam = bs4_.nonnull()?bs4_->max_angular_momentum():-1;
  if (maxl_ < maxam) maxl_ = maxam;

  st_ = new SphericalTransformV3**[maxl_+1];
  ist_ = new ISphericalTransformV3**[maxl_+1];;
  int i,j;
  for (i=0; i<=maxl_; i++) {
      st_[i] = new SphericalTransformV3*[i/2+1];
      ist_[i] = new ISphericalTransformV3*[i/2+1];
      for (j=0; j<=i/2; j++) {
          st_[i][j] = new SphericalTransformV3(i,i-2*j);
          ist_[i][j] = new ISphericalTransformV3(i,i-2*j);
        }
    }
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/intv3/intv3.h0000644001335200001440000000712110201604616020255 0ustar  cljanssusers//
// intv3.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

// these provide integrals using the libintv2 routines

#ifndef _chemistry_qc_intv3_intv3_h
#define _chemistry_qc_intv3_intv3_h

#include 

namespace sc {

class SphericalTransformV3;
class ISphericalTransformV3;

/** IntegralV3 computes integrals between Gaussian basis functions. */
class IntegralV3 : public Integral {
  private:
    int maxl_;
    SphericalTransformV3 ***st_;
    ISphericalTransformV3 ***ist_;

    void free_transforms();
    void initialize_transforms();
  public:
    IntegralV3(const Ref &b1=0,
               const Ref &b2=0,
               const Ref &b3=0,
               const Ref &b4=0);
    IntegralV3(StateIn&);
    IntegralV3(const Ref&);
    ~IntegralV3();

    void save_data_state(StateOut&);

    Integral* clone();
    
    CartesianIter * new_cartesian_iter(int);
    RedundantCartesianIter * new_redundant_cartesian_iter(int);
    RedundantCartesianSubIter * new_redundant_cartesian_sub_iter(int);
    SphericalTransformIter * new_spherical_transform_iter(int l,
                                                          int inv=0,
                                                          int subl=-1);
    const SphericalTransform * spherical_transform(int l,
                                                   int inv=0, int subl=-1);
    
    Ref overlap();

    Ref kinetic();

    Ref point_charge(const Ref& =0);

    Ref point_charge1(const Ref&);

    Ref nuclear();

    Ref hcore();

    Ref efield_dot_vector(const Ref& =0);

    Ref dipole(const Ref& =0);

    Ref quadrupole(const Ref& =0);

    Ref overlap_deriv();
                                     
    Ref kinetic_deriv();
                                     
    Ref nuclear_deriv();
                                     
    Ref hcore_deriv();
                                     
    Ref electron_repulsion();

    Ref electron_repulsion2();

    Ref electron_repulsion3();

    Ref electron_repulsion_deriv();

    void set_basis(const Ref &b1,
                   const Ref &b2 = 0,
                   const Ref &b3 = 0,
                   const Ref &b4 = 0);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/intv3/macros.h0000644001335200001440000001576207333615136020523 0ustar  cljanssusers/*
 * macros.h
 *
 * Copyright (C) 1996 Limit Point Systems, Inc.
 *
 * Author: Curtis Janssen 
 * Maintainer: LPS
 *
 * This file is part of the SC Toolkit.
 *
 * The SC Toolkit is free software; you can redistribute it and/or modify
 * it under the terms of the GNU Library General Public License as published by
 * the Free Software Foundation; either version 2, or (at your option)
 * any later version.
 *
 * The SC Toolkit is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU Library General Public License for more details.
 *
 * You should have received a copy of the GNU Library General Public License
 * along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
 * the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
 *
 * The U.S. Government is granted a limited license as per AL 91-7.
 */

/* True if the integral is nonzero. */
#define INT_NONZERO(x) (((x)< -1.0e-10)||((x)> 1.0e-10))

/* Computes an index to a Cartesian function within a shell given
 * am = total angular momentum
 * i = the exponent of x (i is used twice in the macro--beware side effects)
 * j = the exponent of y
 * formula: am*(i+1) - (i*(i+1))/2 + i+1 - j - 1
 * The following loop will generate indices in the proper order:
 *  cartindex = 0;
 *  for (i=0; i<=am; i++) {
 *    for (k=0; k<=am-i; k++) {
 *      j = am - i - k;
 *      do_it_with(cartindex); // cartindex == INT_CARTINDEX(am,i,j)
 *      cartindex++;
 *      }
 *    }
 */
#define INT_CARTINDEX(am,i,j) (((((((am)+1)<<1)-(i))*((i)+1))>>1)-(j)-1)

/* This sets up the above loop over cartesian exponents as follows
 * FOR_CART(i,j,k,am)
 *   Stuff using i,j,k.
 *   END_FOR_CART
 */
#define FOR_CART(i,j,k,am) for((i)=0;(i)<=(am);(i)++) {\
                           for((k)=0;(k)<=(am)-(i);(k)++) \
                           { (j) = (am) - (i) - (k);
#define END_FOR_CART }}

/* This sets up a loop over all of the generalized contractions
 * and all of the cartesian exponents.
 * gc is the number of the gen con
 * index is the index within the current gen con.
 * i,j,k are the angular momentum for x,y,z
 * sh is the shell pointer
 */
#define FOR_GCCART(gc,index,i,j,k,sh)\
    for ((gc)=0; (gc)<(sh)->ncon; (gc)++) {\
    (index)=0;\
    FOR_CART(i,j,k,(sh)->type[gc].am)

#define FOR_GCCART_GS(gc,index,i,j,k,sh)\
    for ((gc)=0; (gc)<(sh)->ncontraction(); (gc)++) {\
    (index)=0;\
    FOR_CART(i,j,k,(sh)->am(gc))

#define END_FOR_GCCART(index)\
    (index)++;\
    END_FOR_CART\
    }

#define END_FOR_GCCART_GS(index)\
    (index)++;\
    END_FOR_CART\
    }

/* These are like the above except no index is kept track of. */
#define FOR_GCCART2(gc,i,j,k,sh)\
    for ((gc)=0; (gc)<(sh)->ncon; (gc)++) {\
    FOR_CART(i,j,k,(sh)->type[gc].am)

#define END_FOR_GCCART2\
    END_FOR_CART\
    }

/* These are used to loop over shells, given the centers structure
 * and the center index, and shell index. */
#define FOR_SHELLS(c,i,j) for((i)=0;(i)<(c)->n;i++) {\
                          for((j)=0;(j)<(c)->center[(i)].basis.n;j++) {
#define END_FOR_SHELLS }}

/* Computes the number of Cartesian function in a shell given
 * am = total angular momentum
 * formula: (am*(am+1))/2 + am+1;
 */
#define INT_NCART(am) ((am>=0)?((((am)+2)*((am)+1))>>1):0)

/* Like INT_NCART, but only for nonnegative arguments. */
#define INT_NCART_NN(am) ((((am)+2)*((am)+1))>>1)

/* For a given ang. mom., am, with n cartesian functions, compute the
 * number of cartesian functions for am+1 or am-1
 */
#define INT_NCART_DEC(am,n) ((n)-(am)-1)
#define INT_NCART_INC(am,n) ((n)+(am)+2)

/* Computes the number of pure angular momentum functions in a shell
 * given am = total angular momentum
 */
#define INT_NPURE(am) (2*(am)+1)

/* Computes the number of functions in a shell given
 * pu = pure angular momentum boolean
 * am = total angular momentum
 */
#define INT_NFUNC(pu,am) ((pu)?INT_NPURE(am):INT_NCART(am))

/* Given a centers pointer and a shell number, this evaluates the
 * pointer to that shell. */
#define INT_SH(c,s) ((c)->center[(c)->center_num[s]].basis.shell[(c)->shell_num[s]])

/* Given a centers pointer and a shell number, get the angular momentum
 * of that shell. */
#define INT_SH_AM(c,s) ((c)->center[(c)->center_num[s]].basis.shell[(c)->shell_num[s]].type.am)

/* Given a centers pointer and a shell number, get pure angular momentum
 * boolean for that shell. */
#define INT_SH_PU(c,s) ((c)->center[(c)->center_num[s]].basis.shell[(c)->shell_num[s]].type.puream)

/* Given a centers pointer, a center number, and a shell number,
 * get the angular momentum of that shell. */
#define INT_CE_SH_AM(c,a,s) ((c)->center[(a)].basis.shell[(s)].type.am)

/* Given a centers pointer, a center number, and a shell number,
 * get pure angular momentum boolean for that shell. */
#define INT_CE_SH_PU(c,a,s) ((c)->center[(a)].basis.shell[(s)].type.puream)

/* Given a centers pointer and a shell number, compute the number
 * of functions in that shell. */
/* #define INT_SH_NFUNC(c,s) INT_NFUNC(INT_SH_PU(c,s),INT_SH_AM(c,s)) */
#define INT_SH_NFUNC(c,s) ((c)->center[(c)->center_num[s]].basis.shell[(c)->shell_num[s]].nfunc)

/* These macros assist in looping over the unique integrals
 * in a shell quartet.  The exy variables are booleans giving
 * information about the equivalence between shells x and y.  The nx
 * variables give the number of functions in each shell, x. The
 * i,j,k are the current values of the looping indices for shells 1, 2, and 3.
 * The macros return the maximum index to be included in a summation
 * over indices 1, 2, 3, and 4.
 * These macros require canonical integrals.  This requirement comes
 * from the need that integrals of the shells (1 2|2 1) are not
 * used.  The integrals (1 2|1 2) must be used with these macros to
 * get the right nonredundant integrals.
 */
#define INT_MAX1(n1) ((n1)-1)
#define INT_MAX2(e12,i,n2) ((e12)?(i):((n2)-1))
#define INT_MAX3(e13e24,i,n3) ((e13e24)?(i):((n3)-1))
#define INT_MAX4(e13e24,e34,i,j,k,n4) \
  ((e34)?(((e13e24)&&((k)==(i)))?(j):(k)) \
        :((e13e24)&&((k)==(i)))?(j):(n4)-1)
/* A note on integral symmetries:
 *  There are 15 ways of having equivalent indices.
 *  There are 8 of these which are important for determining the
 *  nonredundant integrals (that is there are only 8 ways of counting
 *  the number of nonredundant integrals in a shell quartet)
 * Integral type   Integral    Counting Type
 *     1           (1 2|3 4)      1
 *     2           (1 1|3 4)      2
 *     3           (1 2|1 4)       ->1
 *     4           (1 2|3 1)       ->1
 *     5           (1 1|1 4)      3
 *     6           (1 1|3 1)       ->2
 *     7           (1 2|1 1)       ->5
 *     8           (1 1|1 1)      4
 *     9           (1 2|2 4)       ->1
 *    10           (1 2|3 2)       ->1
 *    11           (1 2|3 3)      5
 *    12           (1 1|3 3)      6
 *    13           (1 2|1 2)      7
 *    14           (1 2|2 1)      8    reduces to 7 thru canonicalization
 *    15           (1 2|2 2)       ->5
 */
mpqc-2.3.1/src/lib/chemistry/qc/intv3/obintv3.cc0000644001335200001440000001556710300665130020747 0ustar  cljanssusers//
// obintv3.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

using namespace sc;

////////////////////////////////////////////////////////////////////////////
// OneBodyIntV3

OneBodyIntV3::OneBodyIntV3(Integral* integral,
                           const Ref&bs1,
                           const Ref&bs2,
                           IntegralFunction ifunc):
  OneBodyInt(integral,bs1,bs2)
{
  int1ev3_ = new Int1eV3(integral,bs1,bs2,0);
  intfunc_ = ifunc;
  buffer_ = int1ev3_->buffer();
}

OneBodyIntV3::~OneBodyIntV3()
{
}

void
OneBodyIntV3::compute_shell(int i, int j)
{
  (int1ev3_.pointer()->*intfunc_)(i, j);
}

bool
OneBodyIntV3::cloneable()
{
  return true;
}

Ref
OneBodyIntV3::clone()
{
  return new OneBodyIntV3(integral_, bs1_, bs2_, intfunc_);
}

////////////////////////////////////////////////////////////////////////////
// PointChargeIntV3

PointChargeIntV3::PointChargeIntV3(
    Integral *integral,
    const Ref&bs1,
    const Ref&bs2,
    const Ref&dat):
  OneBodyInt(integral,bs1,bs2),
  data_(dat)
{
  int1ev3_ = new Int1eV3(integral,bs1,bs2,0);
  buffer_ = int1ev3_->buffer();
}

PointChargeIntV3::~PointChargeIntV3()
{
}

void
PointChargeIntV3::compute_shell(int i,int j)
{
  int1ev3_->point_charge(i,j,
                         data_->ncharges(),
                         data_->charges(),
                         data_->positions());
}

////////////////////////////////////////////////////////////////////////////
// EfieldDotVectorIntV3

EfieldDotVectorIntV3::EfieldDotVectorIntV3(
    Integral *integral,
    const Ref&bs1,
    const Ref&bs2,
    const Ref&dat) :
  OneBodyInt(integral,bs1,bs2),
  data_(dat)
{
  int1ev3_ = new Int1eV3(integral,bs1,bs2,0);
  buffer_ = int1ev3_->buffer();
}

EfieldDotVectorIntV3::~EfieldDotVectorIntV3()
{
}

void
EfieldDotVectorIntV3::compute_shell(int i,int j)
{
  int nbfi = basis1()->shell(i).nfunction();
  int nbfj = basis2()->shell(j).nfunction();
  int nint = nbfi*nbfj;
  double *tmp;
  int ii,jj;

  int1ev3_->efield(i,j,data_->position);

  tmp = int1ev3_->buffer();
  for (ii=0; iivector[jj];
        }
      buffer_[ii] = tmpval;
    }
}

////////////////////////////////////////////////////////////////////////////
// DipoleIntV3

DipoleIntV3::DipoleIntV3(Integral *integral,
                         const Ref&bs1,
                         const Ref&bs2,
                         const Ref&dat) :
  OneBodyInt(integral,bs1,bs2),
  data_(dat)
{
  int1ev3_ = new Int1eV3(integral,bs1,bs2,0);
  buffer_ = int1ev3_->buffer();
  if (data_.null()) {
      data_ = new DipoleData;
    }
}

DipoleIntV3::~DipoleIntV3()
{
}

void
DipoleIntV3::compute_shell(int i,int j)
{
  int1ev3_->dipole(i,j,data_->origin);
}

////////////////////////////////////////////////////////////////////////////
// OneBodyDerivIntV3

OneBodyDerivIntV3::OneBodyDerivIntV3(Integral *integral,
                                     const Ref&bs1,
                                     const Ref&bs2,
                                     IntegralFunction ifunc):
  OneBodyDerivInt(integral,bs1,bs2)
{
  int1ev3_ = new Int1eV3(integral,bs1,bs2,1);
  intfunc_ = ifunc;
  buffer_ = int1ev3_->buffer();
}

OneBodyDerivIntV3::~OneBodyDerivIntV3()
{
}

void
OneBodyDerivIntV3::compute_shell(int i, int j, DerivCenters& c)
{
  (int1ev3_.pointer()->*intfunc_)(i,j,0,basis1()->shell_to_center(i));
  c.clear();
  c.add_center(0,basis1(),i);
  c.add_omitted(1,basis2(),j);

// temporary debugging stuff for cca integrals comparison
//  if( 1 ) {
//    std::cerr << "buffer for shell doublet (with dc):\n";
//    std::cerr << "shellnum1: " << i << std::endl;
//    GaussianShell* s1 = &( bs1->shell(i) );
//    int nc1 = s1->ncontraction();
//    for (int ii=0; iiam(ii) << std::endl;
//    std::cerr << "shellnum2: " << j << std::endl;
//    GaussianShell* s2 = &( bs2->shell(j) );
//    int nc2 = s2->ncontraction();
//    for (int ii=0; iiam(ii) << std::endl;
//
//    int nfunc = s1->max_cartesian() * s2->max_cartesian();
//    std::cerr << "dx\n";
//    for( int ii=0; ii*intfunc_)(i,j,0,c);

// temporary debuging stuff for cca integrals comparison
//  if( 1 ) {
//    std::cerr << "doing center " << c << std::endl;
//    std::cerr << "buffer for shell doublet:\n";
//    std::cerr << "shellnum1: " << i << std::endl;
//    GaussianShell* s1 = &( bs1->shell(i) );
//    int nc1 = s1->ncontraction();
//    for (int ii=0; iiam(ii) << std::endl;
//    std::cerr << "shellnum2: " << j << std::endl;
//    GaussianShell* s2 = &( bs2->shell(j) );
//    int nc2 = s2->ncontraction();
//    for (int ii=0; iiam(ii) << std::endl;
//
//    int nfunc = s1->max_cartesian() * s2->max_cartesian();
//    std::cerr << "dx\n";
//    for( int ii=0; ii
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_intv3_obintv3_h
#define _chemistry_qc_intv3_obintv3_h

#include 
#include 

namespace sc {

// /////////////////////////////////////////////////////////////////////////

/** This implements most one body integrals in the IntV3 library. It is
    given a function pointer to the Int1eV3 member that computes the
    particular integral of interest. */
class OneBodyIntV3 : public OneBodyInt {
  protected:
    Ref int1ev3_;
    typedef void (Int1eV3::*IntegralFunction)(int,int);
    IntegralFunction intfunc_;
  public:
    OneBodyIntV3(Integral*,
                 const Ref&, const Ref&,
                 IntegralFunction);
    ~OneBodyIntV3();
    void compute_shell(int,int);
    bool cloneable();
    Ref clone();
};

class PointChargeIntV3 : public OneBodyInt
{
  protected:
    Ref int1ev3_;
    Ref data_;
  public:
    PointChargeIntV3(Integral*,
                     const Ref&,
                     const Ref&,
                     const Ref&);
    ~PointChargeIntV3();
    void compute_shell(int,int);
};

class EfieldDotVectorIntV3: public OneBodyInt
{
  protected:
    Ref int1ev3_;
    Ref data_;
  public:
    EfieldDotVectorIntV3(Integral*,
                         const Ref&,
                         const Ref&,
                         const Ref&);
    ~EfieldDotVectorIntV3();
    void compute_shell(int,int);
};

class DipoleIntV3: public OneBodyInt
{
  protected:
    Ref int1ev3_;
    Ref data_;
  public:
    DipoleIntV3(Integral*,
                const Ref&,
                const Ref&,
                const Ref&);
    ~DipoleIntV3();
    void compute_shell(int,int);
};

// /////////////////////////////////////////////////////////////////////////

/** This implements one body derivative integrals in the IntV3 library. It
    is given a function pointer to the Int1eV3 member that computes the
    particular integral of interest. */
class OneBodyDerivIntV3 : public OneBodyDerivInt {
  protected:
    Ref int1ev3_;
    typedef void (Int1eV3::*IntegralFunction)(int,int,int,int);
    IntegralFunction intfunc_;
  public:
    OneBodyDerivIntV3(Integral*,
                      const Ref&,
                      const Ref&,
                      IntegralFunction);
    ~OneBodyDerivIntV3();
    void compute_shell(int,int,DerivCenters&);
    void compute_shell(int,int,int);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/intv3/offsets.cc0000644001335200001440000001372310201604616021026 0ustar  cljanssusers//
// offsets.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 
#include 

using namespace sc;

/* Compute the shell offset. */
static int
shell_offset(Ref cs, int off)
{
  // unit shells have null cs's
  if (cs.null()) return off + 1;
  return off + cs->nshell();
}

/* Compute the prim offset. */
static int
prim_offset(Ref cs, int off)
{
  // unit shells have null cs's
  if (cs.null()) return off + 1;
  return off + cs->nprimitive();
}

/* Compute the func offset. */
static int
func_offset(Ref cs, int off)
{
  // unit shells have null cs's
  if (cs.null()) return off + 1;
  return off + cs->nbasis();
}

/////////////////////////////////////////////////////////////////////////

/* This initializes the offset arrays for one electron integrals. */
void
Int1eV3::int_initialize_offsets1()
{
  int shell_offset1;
  int prim_offset1;
  int func_offset1;

  /* Shell offset arrays. */
  bs1_shell_offset_ = 0;
  shell_offset1 = shell_offset(bs1_,0);
  if (bs2_ != bs1_) {
      shell_offset(bs2_,shell_offset1);
      bs2_shell_offset_ = shell_offset1;
    }
  else {
      bs2_shell_offset_ = bs1_shell_offset_;
    }

  /* Prim offset arrays. */
  bs1_prim_offset_ = 0;
  prim_offset1 = prim_offset(bs1_,0);
  if (bs2_ != bs1_) {
      prim_offset(bs2_,prim_offset1);
      bs2_prim_offset_ = prim_offset1;
    }
  else {
      bs2_prim_offset_ = bs1_prim_offset_;
    }

  /* Func offset arrays. */
  bs1_func_offset_ = 0;
  func_offset1 = func_offset(bs1_,0);
  if (bs2_ != bs1_) {
      func_offset(bs2_,func_offset1);
      bs2_func_offset_ = func_offset1;
    }
  else {
      bs2_func_offset_ = bs1_func_offset_;
    }
  }

/* This is called to free the offsets. */
void
Int1eV3::int_done_offsets1()
{
}

/* Initialize the offset arrays for two electron integrals. */
void
Int2eV3::int_initialize_offsets2()
{
  int shell_offset1;
  int shell_offset2;
  int shell_offset3;
  int prim_offset1;
  int prim_offset2;
  int prim_offset3;
  int func_offset1;
  int func_offset2;
  int func_offset3;

  /* Shell offset arrays. */
  bs1_shell_offset_ = 0;

  shell_offset1 = shell_offset(bs1_,0);
  if (bs2_ == bs1_) {
      shell_offset2 = shell_offset1;
      bs2_shell_offset_ = bs1_shell_offset_;
    }
  else {
      shell_offset2 = shell_offset(bs2_,shell_offset1);
      bs2_shell_offset_ = shell_offset1;
    }

  if (bs3_ == bs1_) {
      shell_offset3 = shell_offset2;
      bs3_shell_offset_ = bs1_shell_offset_;
    }
  else if (bs3_ == bs2_) {
      shell_offset3 = shell_offset2;
      bs3_shell_offset_ = bs2_shell_offset_;
    }
  else {
      shell_offset3 = shell_offset(bs3_,shell_offset2);
      bs3_shell_offset_ = shell_offset2;
    }

  if (bs4_ == bs1_) {
      bs4_shell_offset_ = bs1_shell_offset_;
    }
  else if (bs4_ == bs2_) {
      bs4_shell_offset_ = bs2_shell_offset_;
    }
  else if (bs4_ == bs3_) {
      bs4_shell_offset_ = bs3_shell_offset_;
    }
  else {
      bs4_shell_offset_ = shell_offset3;
    }

  /* Prim offset arrays. */
  bs1_prim_offset_ = 0;

  prim_offset1 = prim_offset(bs1_,0);
  if (bs2_ == bs1_) {
      prim_offset2 = prim_offset1;
      bs2_prim_offset_ = bs1_prim_offset_;
    }
  else {
      prim_offset2 = prim_offset(bs2_,prim_offset1);
      bs2_prim_offset_ = prim_offset1;
    }

  if (bs3_ == bs1_) {
      prim_offset3 = prim_offset2;
      bs3_prim_offset_ = bs1_prim_offset_;
    }
  else if (bs3_ == bs2_) {
      prim_offset3 = prim_offset2;
      bs3_prim_offset_ = bs2_prim_offset_;
    }
  else {
      prim_offset3 = prim_offset(bs3_,prim_offset2);
      bs3_prim_offset_ = prim_offset2;
    }

  if (bs4_ == bs1_) {
      bs4_prim_offset_ = bs1_prim_offset_;
    }
  else if (bs4_ == bs2_) {
      bs4_prim_offset_ = bs2_prim_offset_;
    }
  else if (bs4_ == bs3_) {
      bs4_prim_offset_ = bs3_prim_offset_;
    }
  else {
      bs4_prim_offset_ = prim_offset3;
    }

  /* Func offset arrays. */
  bs1_func_offset_ = 0;

  func_offset1 = func_offset(bs1_,0);
  if (bs2_ == bs1_) {
      func_offset2 = func_offset1;
      bs2_func_offset_ = bs1_func_offset_;
    }
  else {
      func_offset2 = func_offset(bs2_,func_offset1);
      bs2_func_offset_ = func_offset1;
    }

  if (bs3_ == bs1_) {
      func_offset3 = func_offset2;
      bs3_func_offset_ = bs1_func_offset_;
    }
  else if (bs3_ == bs2_) {
      func_offset3 = func_offset2;
      bs3_func_offset_ = bs2_func_offset_;
    }
  else {
      func_offset3 = func_offset(bs3_,func_offset2);
      bs3_func_offset_ = func_offset2;
    }

  if (bs4_ == bs1_) {
      bs4_func_offset_ = bs1_func_offset_;
    }
  else if (bs4_ == bs2_) {
      bs4_func_offset_ = bs2_func_offset_;
    }
  else if (bs4_ == bs3_) {
      bs4_func_offset_ = bs3_func_offset_;
    }
  else {
      bs4_func_offset_ = func_offset3;
    }
  }

/* This is called to free the offsets. */
void
Int2eV3::int_done_offsets2()
{
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/intv3/print2e.cc0000644001335200001440000001316107452522322020743 0ustar  cljanssusers//
// print2e.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 

using namespace std;
using namespace sc;

/* Prints out an integral buffer given
 * fp = where to print
 * buffer = the integrals (>>> nonredundant <<<)
 * c1 = centers structure for center 1
 * s1 = shell number on center 1
 * ...
 * This prints out integrals using the offset arrays in the
 * centers structure.  Only nonzero integrals are printed.
 */
void
Int2eV3::int_offset_print(ostream &o,
                          double *buffer,
                          Ref c1, int s1,
                          Ref c2, int s2,
                          Ref c3, int s3,
                          Ref c4, int s4)
{
  int nfunc1,nfunc2,nfunc3,nfunc4;

  nfunc1 = c1->shell(s1).nfunction();
  nfunc2 = c1->shell(s2).nfunction();
  nfunc3 = c1->shell(s3).nfunction();
  nfunc4 = c1->shell(s4).nfunction();

  int_offset_print_n(o,buffer,nfunc1,nfunc2,nfunc3,nfunc4
    ,bs1_func_offset_ + c1->shell_to_function(s1)
    ,bs2_func_offset_ + c2->shell_to_function(s2)
    ,bs3_func_offset_ + c3->shell_to_function(s3)
    ,bs4_func_offset_ + c4->shell_to_function(s4)
    ,(c2==c1)&&(s2==s1)
    ,(c3==c1)&&(s3==s1) && (c4==c2)&&(s4==s2)
    ,(c4==c3)&&(s4==s3)
    );
  }

/* Prints out an integrals buffer given the number of functions
 * on each center and shell equivalency information.
 * fp = where to print
 * buffer = the integrals (>>> nonredundant <<<)
 * n1 = number of functions in shell 1
 * ...
 * o1 = the basis function offset for shell1
 * ...
 * e12 = shell 1 == shell 2
 * e13e24 = (shell 1 == shell 3) && (shell 2 == shell 4)
 * e34 = shell 3 == shell 4
 */
void
Int2eV3::int_offset_print_n(ostream &o, double *buffer,
                            int n1, int n2, int n3, int n4,
                            int o1, int o2, int o3, int o4,
                            int e12, int e13e24, int e34)
{
  int i,j,k,l;
  int index;

  index = 0;
  for (i=0; i<=INT_MAX1(n1); i++) {
    for (j=0; j<=INT_MAX2(e12,i,n2); j++) {
      for (k=0; k<=INT_MAX3(e13e24,i,n3); k++) {
        for (l=0; l<=INT_MAX4(e13e24,e34,i,j,k,n4); l++) {
          if (INT_NONZERO(buffer[index]))
            o << scprintf(" (%2d %2d|%2d %2d) = %11.7f",
                          o1+i,o2+j,o3+k,o4+l,buffer[index])
              << endl;
          index++;
          }
        }
      }
    }
  }

/* Prints out an integral buffer given
 * fp = where to print
 * buffer = the integrals (>>> nonredundant <<<)
 * c1 = centers structure for center 1
 * s1 = shell number on center 1
 * ...
 */
void
Int2eV3::int_print(ostream &o, double *buffer,
                   Ref c1, int s1,
                   Ref c2, int s2,
                   Ref c3, int s3,
                   Ref c4, int s4)
{
  int nfunc1,nfunc2,nfunc3,nfunc4;

  nfunc1 = c1->shell(s1).nfunction();
  nfunc2 = c1->shell(s2).nfunction();
  nfunc3 = c1->shell(s3).nfunction();
  nfunc4 = c1->shell(s4).nfunction();

  int_print_n(o,buffer,nfunc1,nfunc2,nfunc3,nfunc4
    ,(c2==c1)&&(s2==s1)
    ,(c3==c1)&&(s3==s1) && (c4==c2)&&(s4==s2)
    ,(c4==c3)&&(s4==s3)
    );
  }

/* Prints out an integrals buffer given the number of functions
 * on each center and shell equivalency information.
 * fp = where to print
 * buffer = the integrals (>>> nonredundant <<<)
 * n1 = number of functions in shell 1
 * ...
 * e12 = shell 1 == shell 2
 * e13e24  = (shell 1 == shell 3) && (shell 2 == shell 4)
 * e34 = shell 3 == shell 4
 */
void
Int2eV3::int_print_n(ostream &o, double *buffer,
                     int n1, int n2, int n3, int n4,
                     int e12, int e13e24, int e34)
{
  int i,j,k,l;
  int index;

  index = 0;
  for (i=0; i<=INT_MAX1(n1); i++) {
    for (j=0; j<=INT_MAX2(e12,i,n2); j++) {
      for (k=0; k<=INT_MAX3(e13e24,i,n3); k++) {
        for (l=0; l<=INT_MAX4(e13e24,e34,i,j,k,n4); l++) {
          if (INT_NONZERO(buffer[index]))
            o << scprintf(" (%2d %2d|%2d %2d) = (%4d) = %11.7f",
                          i,j,k,l,index,buffer[index])
              << endl;
          index++;
          }
        }
      }
    }
  }

void
Int2eV3::int_print_intermediates(ostream &o)
{
  o << "The integral intermediates:" << endl;

  o << "  int_prim_zeta:" << endl;
  int_prim_zeta.print(o);

  o << "  int_prim_k:" << endl;
  int_prim_k.print(o);

  o << "  int_prim_oo2zeta:" << endl;
  int_prim_oo2zeta.print(o);

  o << "  int_prim_p:" << endl;
  int_prim_p.print(o);
  }

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/intv3/shift2e.cc0000644001335200001440000003701707713124140020726 0ustar  cljanssusers//
// shift2e.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 

using namespace std;
using namespace sc;

//#undef CHECK_INTEGRAL_ALGORITHM
//#define CHECK_INTEGRAL_ALGORITHM 1

static inline void
iswtch(int *i, int *j)
{
  int tmp;

  tmp = *i;
  *i = *j;
  *j = tmp;
}

/* This initializes the shift routines.  It is called by int_initialize_erep.
 * It is passed the maximum am to be found on each center.
 */
void
Int2eV3::int_init_shiftgc(int order, int am1, int am2, int am3, int am4)
{
  /* The intermediate integral arrays are allocated by the
   * build initialization routine. */

  used_storage_shift_ = 0;

  /* Convert the am1-4 to their canonical ordering. */
  if (am2>am1) {
    iswtch(&am1,&am2);
    }
  if (am4>am3) {
    iswtch(&am3,&am4);
    }
  if ((am3 > am1)||((am3 == am1)&&(am4 > am2))) {
    iswtch(&am1,&am3);
    iswtch(&am2,&am4);
    }

  /* If the center permutation 1<->3 and 2<->4 is performed, then
   * we may need the am for center 2 to be as big as for center 4. */
  if (am4 > am2) am2 = am4;

  /* If derivatives are needed am1 will need to be larger. */
  if (order==1) am1++;
  /* For derivative integral bounds am3 will need to be larger. */
  if (order==1 && int_derivative_bounds) am3++;

  // Set up the new intermediate arrays.
  int e, c, d;
  int ndata34_e = 0;
  for (e=am1; e<=am1+am2; e++) {
    int size_e = INT_NCART(e);
    ndata34_e += size_e;
    }
  int ndata34_f = 0;
  for (d=1; d<=am4; d++) {
    int size_d = INT_NCART(d);
    int size_dm1 = INT_NCART(d-1);
    int off_cp1_dm1 = INT_NCART(am3) * size_dm1;
    int off_c_d = 0;
    for (c=am3; c<=am3+am4-d; c++) {
      int size_c = INT_NCART(c);
      int size_cp1 = INT_NCART(c+1);
      off_c_d += size_c * size_d;
      off_cp1_dm1 += size_cp1 * size_dm1;
      }
    if (off_c_d > ndata34_f) ndata34_f = off_c_d;
    if (off_cp1_dm1 > ndata34_f) ndata34_f = off_cp1_dm1;
    }
  int ndata34 = ndata34_e * ndata34_f;

  int ndata12 = 0;
  int a, b;
  int size_c_d = INT_NCART(am3)*INT_NCART(am4);
  for (b=1; b<=am2; b++) {
    int size_b = INT_NCART(b);
    int size_bm1 = INT_NCART(b-1);
    int off_a_b = 0;
    int off_ap1_bm1 = INT_NCART(am1) * size_bm1 * size_c_d;
    for (a=am1; a<=am1+am2-b; a++) {
      int size_a = INT_NCART(a);
      int size_ap1 = INT_NCART(a+1);
      off_a_b += size_a * size_b * size_c_d;
      off_ap1_bm1 += size_ap1 * size_bm1 * size_c_d;
      }
    if (off_a_b > ndata12) ndata12 = off_a_b;
    if (off_ap1_bm1 > ndata12) ndata12 = off_ap1_bm1;
    }
  int ndatamax = (ndata12>ndata34?ndata12:ndata34);
  buf34 = new double[ndata34];
  buf12 = new double[ndata12];
  bufshared = new double[ndatamax];

  used_storage_shift_ += sizeof(double)*(ndata34+ndata12+ndatamax);

  used_storage_ += used_storage_shift_;
  }

void
Int2eV3::int_done_shiftgc()
{
  used_storage_ -= used_storage_shift_;
  delete[] buf12;
  delete[] buf34;
  delete[] bufshared;
  }

/* This is the principle entry point for the am shifting routines.
 * tam1-4 is the target angular momentum on centers 1-4
 * sh1-4 are the shell numbers on centers 1-4
 */
double *
Int2eV3::int_shiftgcam(int gc1, int gc2, int gc3, int gc4,
                       int tam1, int tam2, int tam3, int tam4, int peAB)
{
  int am1,am2,am3,am4;

  /* Copy the gc{1,2,3,4} into g{1,2,3,4} (static globals). */
  g1 = gc1;
  g2 = gc2;
  g3 = gc3;
  g4 = gc4;

  /* Compute the angular momentum quartet. */
  am1 = tam1;
  am2 = tam2;
  am3 = tam3;
  am4 = tam4;

  // (a0|b0) does need shifting
  if (am2==0 && am4==0) {
    return e0f0_con_ints_array[g1][g2][g3][g4](am1,am3);
    }

  /* Copy the A B equivalency info into a static global variable. */
  eAB = peAB;

  /* Compute the intermediates. */
  AmB[0] =  build.int_v_r10 - build.int_v_r20;
  AmB[1] =  build.int_v_r11 - build.int_v_r21;
  AmB[2] =  build.int_v_r12 - build.int_v_r22;
  CmD[0] =  build.int_v_r30 - build.int_v_r40;
  CmD[1] =  build.int_v_r31 - build.int_v_r41;
  CmD[2] =  build.int_v_r32 - build.int_v_r42;

#if CHECK_INTEGRAL_ALGORITHM > 1
  ExEnv::outn() << "generating ("
       << am1 << "," << am2 << "," << am3 << "," << am4 << ")"
       << ":" << endl;
#endif

  // the (e0|f0) integrals have been initialized
  IntV3Arraydoublep2 &e0f0 = e0f0_con_ints_array[g1][g2][g3][g4];

  // generate (e0|cd) for each needed e
  int e, c, d;
  int off_e = 0;
  int size34 = INT_NCART(am3)*INT_NCART(am4);
  double *buf34_1 = buf34;
  double *buf34_2 = bufshared;
  for (e=am1; e<=am1+am2; e++) {
    int size_e = INT_NCART(e);
    for (d=1; d<=am4; d++) {
      int size_d = INT_NCART(d);
      int size_dm1 = INT_NCART(d-1);
      int off_c_dm1 = 0;
      int off_cp1_dm1 = size_e * INT_NCART(am3) * size_dm1;
      int off_c_d = 0;
      for (c=am3; c<=am3+am4-d; c++) {
        int size_c = INT_NCART(c);
        int size_cp1 = INT_NCART(c+1);
        double *I0001, *I0010, *I0000;
        if (d==am4) {
          I0001 = &buf12[off_e];
          }
        else I0001 = &buf34_1[off_c_d];
        if (d==1) {
          I0010 = e0f0(e,c+1);
          I0000 = e0f0(e,c);
          }
        else {
          I0010 = &buf34_2[off_cp1_dm1];
          I0000 = &buf34_2[off_c_dm1];
          }
        shiftam_34(I0001,I0010,I0000,e,0,c,d);
        off_c_d += size_e * size_c * size_d;
        off_c_dm1 = off_cp1_dm1;
        off_cp1_dm1 += size_e * size_cp1 * size_dm1;
        }
      // swap the buffers.
      double *tmp = buf34_1;
      buf34_1 = buf34_2;
      buf34_2 = tmp;
      }
    off_e += size_e * size34;
    }

  // generate (ab|cd)
  int a, b;
  int size_c_d = size34;
  double *buf12_1 = bufshared;
  double *buf12_2 = buf12;
  for (b=1; b<=am2; b++) {
    int size_b = INT_NCART(b);
    int size_bm1 = INT_NCART(b-1);
    int off_a_b = 0;
    int off_ap1_bm1 = INT_NCART(am1) * size_bm1 * size_c_d;
    int off_a_bm1 = 0;
    for (a=am1; a<=am1+am2-b; a++) {
      int size_a = INT_NCART(a);
      int size_ap1 = INT_NCART(a+1);
      double *I0100 = &buf12_1[off_a_b];
      double *I1000;
      double *I0000;
      if (b==1 && am4 == 0) {
        I1000 = e0f0(a+1,am3);
        if (eAB) I0000 = 0;
        else I0000 = e0f0(a,am3);
        }
      else {
        I1000 = &buf12_2[off_ap1_bm1];
        if (eAB) I0000 = 0;
        else I0000 = &buf12_2[off_a_bm1];
        }
      if (eAB) shiftam_12eAB(I0100,I1000,I0000,a,b,am3,am4);
      else shiftam_12(I0100,I1000,I0000,a,b,am3,am4);
      off_a_b += size_a * size_b * size_c_d;
      off_a_bm1 = off_ap1_bm1;
      off_ap1_bm1 += size_ap1 * size_bm1 * size_c_d;
      }
      // swap the buffers.
      double *tmp = buf12_1;
      buf12_1 = buf12_2;
      buf12_2 = tmp;
    }

  /* Construct the target integrals. */
  return buf12_2;
  }

/* Shift angular momentum from center 1 to center 2.
 * I0100 are the target integrals.
 * am1-4 is the angular momentum on each of the centers in the target set.
 */
void
Int2eV3::shiftam_12(double *I0100, double *I1000, double *I0000,
                    int am1, int am2, int am3, int am4)
{
  int i;
  int i1,k1;
  int size2, size2m134, size34;

#if CHECK_INTEGRAL_ALGORITHM > 1
  ExEnv::outn() << "(" << am1 << "," << am2 << "," << am3 << "," << am4 << ")"
       << " <- "
       << "(" << am1+1 << "," << am2-1 << "," << am3 << "," << am4 << ")"
       << "(" << am1 << "," << am2-1 << "," << am3 << "," << am4 << ")"
       << endl;
#endif

  size2m134 = INT_NCART(am2-1)*INT_NCART(am3)*INT_NCART(am4);
  size34    = INT_NCART(am3)*INT_NCART(am4);
  size2     = INT_NCART(am2);

  int size_zcontrib = am2*size34;
  int size_xcontrib = (size2-(am2+1))*size34;

  double AmB0 = AmB[0];
  double AmB1 = AmB[1];
  double AmB2 = AmB[2];

  /* Loop over the target integrals. */
  double *restrictxx I0100i=I0100;
  int cartindex1 = 0;
  for (i1=0; i1<=am1; i1++) {
    for (k1=0; k1<=am1-i1; k1++) {
      //int j1 = am1 - i1 - k1;
      int ci1x1 = (cartindex1 + am1 + 2) * size2m134;
      int ci1y1 = (cartindex1 + i1) * size2m134;
      int ci1z1 = (cartindex1 + i1 + 1)  * size2m134;
      //note:
      //ci1x1 = INT_CARTINDEX(am1+1,i1+1,j1) * size2m134;
      //ci1y1 = INT_CARTINDEX(am1+1,i1,j1+1) * size2m134;
      //ci1z1 = INT_CARTINDEX(am1+1,i1,j1) * size2m134;
      int ci1 = cartindex1 * size2m134;
      // i2 == 0, k2 == 0, j2 == am2 (>0)
      double *I1000i=&I1000[ci1y1];
      double *I0000i=&I0000[ci1];
      for (i=0; i 0
      I1000i=&I1000[ci1z1];
      I0000i=&I0000[ci1];
      for (i=0; i= 1
      I1000i=&I1000[ci1x1];
      I0000i=&I0000[ci1];
      for (i=0; i 1
  ExEnv::outn() << "(" << am1 << "," << am2 << "," << am3 << "," << am4 << ")"
       << " <- "
       << "(" << am1+1 << "," << am2-1 << "," << am3 << "," << am4 << ")"
       << "(" << am1 << "," << am2-1 << "," << am3 << "," << am4 << ")"
       << endl;
#endif

  size2m134 = INT_NCART(am2-1)*INT_NCART(am3)*INT_NCART(am4);
  size34    = INT_NCART(am3)*INT_NCART(am4);
  size2     = INT_NCART(am2);

  int size_zcontrib = am2*size34;
  int size_xcontrib = (size2-(am2+1))*size34;

  /* Loop over the target integrals. */
  double *restrictxx I0100i=I0100;
  int cartindex1 = 0;
  for (i1=0; i1<=am1; i1++) {
    for (k1=0; k1<=am1-i1; k1++) {
      //int j1 = am1 - i1 - k1;
      int ci1x1 = (cartindex1 + am1 + 2) * size2m134;
      int ci1y1 = (cartindex1 + i1) * size2m134;
      int ci1z1 = (cartindex1 + i1 + 1)  * size2m134;
      //note:
      //ci1x1 = INT_CARTINDEX(am1+1,i1+1,j1) * size2m134;
      //ci1y1 = INT_CARTINDEX(am1+1,i1,j1+1) * size2m134;
      //ci1z1 = INT_CARTINDEX(am1+1,i1,j1) * size2m134;
      // i2 == 0, k2 == 0, j2 == am2 (>0)
      double *I1000i=&I1000[ci1y1];
      for (i=0; i 0
      I1000i=&I1000[ci1z1];
      for (i=0; i= 1
      I1000i=&I1000[ci1x1];
      for (i=0; i 1
  ExEnv::outn() << "(" << am1 << "," << am2 << "," << am3 << "," << am4 << ")"
       << " <- "
       << "(" << am1 << "," << am2 << "," << am3+1 << "," << am4-1 << ")"
       << "(" << am1 << "," << am2 << "," << am3 << "," << am4-1 << ")"
       << endl;
#endif

  size23p14m1 = INT_NCART(am2)*INT_NCART(am3+1)*INT_NCART(am4-1);
  size3p14m1 = INT_NCART(am3+1)*INT_NCART(am4-1);
  size4m1 = INT_NCART(am4-1);

  size234m1 = INT_NCART(am2)*INT_NCART(am3)*INT_NCART(am4-1);
  size34m1 = INT_NCART(am3)*INT_NCART(am4-1);

  double CmD0 = CmD[0];
  double CmD1 = CmD[1];
  double CmD2 = CmD[2];

  /* Loop over the target integrals. */
  cartindex1234 = 0;
  cartindex1 = 0;
  for (i1=0; i1<=am1; i1++) {
    for (k1=0; k1<=am1-i1; k1++) {
      //int j1 = am1 - i1 - k1;
      int ci1_I0010 = cartindex1 * size23p14m1;
      int ci1_I0000 = cartindex1 * size234m1;
      cartindex2 = 0;
      for (i2=0; i2<=am2; i2++) {
        for (k2=0; k2<=am2-i2; k2++) {
          //int j2 = am2 - i2 - k2;
          int ci2_I0010 = ci1_I0010 + cartindex2 * size3p14m1;
          int ci2_I0000 = ci1_I0000 + cartindex2 * size34m1;
          cartindex3 = 0;
          for (i3=0; i3<=am3; i3++) {
            for (k3=0; k3<=am3-i3; k3++) {
              //int j3 = am3 - i3 - k3;
              //note: cartindex3 + am3 + 2 = INT_CARTINDEX(am3+1,i3+1,j3)
              int ci3_I0010 = ci2_I0010
                              + (cartindex3 + am3 + 2)*size4m1;
              int ci3_I0000 = ci2_I0000 + cartindex3*size4m1;
              //cartindex4 = 0;
              // this routine called only when am4 > 0
              ///// CASE 1: i4 = 0 k4 = 0 j4 = am4; shift on y
              //note: j4 = am4;
              //note: cartindex4 - i4 = INT_CARTINDEX(am4-1,i4,j4-1)
              //note: cartindex3 - i3 = INT_CARTINDEX(am3+1,i3,j3+1)
              int ci3 = cartindex3 + i3;
              I0001[cartindex1234]
                =   I0010[ci2_I0010 + ci3 * size4m1]
                + I0000[ci3_I0000]
                * CmD1;
              cartindex1234++;
              //cartindex4++;
              ///// CASE 2: i4 = 0 k4 > 0; shift on z
              ci3++;
              for (int ci4=0; ci4 0; shift on x
              int ncart_remain = INT_NCART(am4) - (am4+1);
              for (int ci4=0; ci4
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#ifdef HAVE_CONFIG_H
#include 
#endif
#include 
#include 
#include 
#include 

#include 

#define PRINT_STORED 0

#ifdef EXPLICIT_TEMPLATE_INSTANTIATION
// instantiate the templates needed for integral storage
template class EAVLMMap;
template class EAVLMMap;
template class EAVLMMapNode;
template class EAVLMMapNode;
#endif

using namespace sc;

/////////////////////////////////////////////////////////////////////////
// IntegralLink members

IntegralLink::IntegralLink(IntegralKey& key, int cost, int size_):
  intlist(key),
  costlist(cost),
  size(size_)
{
}

void*
IntegralLink::operator new(size_t size, int intsize)
{
  return malloc(size + intsize*sizeof(double));
}

void
IntegralLink::operator delete(void* ptr,int)
{
  free(ptr);
}

void
IntegralLink::operator delete(void* ptr)
{
  free(ptr);
}

void
IntegralLink::print()
{
  ExEnv::outn() << scprintf("(%d %d|%d %d)[%d%d%d]",
         intlist.key.sh0(),
         intlist.key.sh1(),
         intlist.key.sh2(),
         intlist.key.sh3(),
         intlist.key.p12(),
         intlist.key.p34(),
         intlist.key.p13p24());
}

IntegralLink::~IntegralLink()
{
}

//////////////////////////////////////////////////////////////////////////
// IntegralStorer members

static ClassDesc IntegralStorer_cd(
  typeid(IntegralStorer),"IntegralStorer",1,"public DescribedClass",
  create, create, 0);

IntegralStorer::IntegralStorer()
{
  table_size_ = 1597;
  table_ = new EAVLMMap[table_size_];
  init(0);
}

IntegralStorer::~IntegralStorer()
{
  init(0);
  delete[] table_;
}

IntegralStorer::IntegralStorer(const Ref&keyval)
{
  table_size_ = keyval->intvalue("table_size");
  if (table_size_ <= 0) table_size_ = 1597;
  table_ = new EAVLMMap[table_size_];

  int n_integral = keyval->intvalue("n_integral");
  init(n_integral);
}

void
IntegralStorer::store(IntegralKey &key, const double *buf,
                      int size, int cost, int actualsize)
{
  IntegralLink *link = new(size) IntegralLink(key, cost, size);

  int i;
  double *buffer = link->buffer();
  for (i=0; isize; i++) {
      buffer[i] = buf[i];
    }

#if PRINT_STORED
  ExEnv::outn() << scprintf("+++++ %d %d %d %d, %d %d %d size %5d cost %7d at 0x%x slot %5d\n",
         key.sh0(),key.sh1(),key.sh2(),key.sh3(),
         key.p12(), key.p34(), key.p13p24(),
         link->size,link->costlist.key,link,link->hash()%table_size_);
#endif

  currentsize_ += actualsize;
  n_integrals_ += size;
  n_shellquart_++;

  // if the table has grown too big, remove some of the members
  while (currentsize_ > maxsize_) {
      IntegralLink *eliminate = costlist.start();
      currentsize_ -= eliminate->actualsize();
      costlist.remove(eliminate);
      table_[eliminate->hash()%table_size_].remove(eliminate);
      n_shellquart_--;
      n_integrals_ -= eliminate->size;
#if PRINT_STORED
      ExEnv::outn() << scprintf("----- %d %d %d %d, %d %d %d size %5d cost %7d at 0x%x slot %5d\n",
             eliminate->intlist.key.sh0(),eliminate->intlist.key.sh1(),
             eliminate->intlist.key.sh2(),eliminate->intlist.key.sh3(),
             eliminate->intlist.key.p12(), eliminate->intlist.key.p34(),
             eliminate->intlist.key.p13p24(),
             eliminate->size, eliminate->costlist.key,
             eliminate,
             eliminate->hash()%table_size_);
#endif
      delete eliminate;
    }

  // add the new shell quartet
  costlist.insert(link);
  table_[link->hash()%table_size_].insert(link);
}

int
IntegralStorer::should_store(int cost, int actualsize)
{
  int neededsize = actualsize - (maxsize_ - currentsize_);
  if (neededsize < 0) neededsize = 0;

  IntegralLink *i;
  int accumsize = 0;
  int accumcost = 0;
  for (i=costlist.start(); i; costlist.next(i)) {
      if (accumsize >= neededsize || accumcost >= cost) break;
      accumsize += i->actualsize();
      accumcost += i->cost();
    }
  //printf("should_store: asize = %5d nsize = %5d acost = %7d cost = %7d\n",
  //       accumsize, neededsize, accumcost, cost);
  if (accumsize >= neededsize) {
      if (accumcost < cost) return 1;
      return 0;
    }
  return 0;
}

IntegralLink*
IntegralStorer::find(IntegralKey& key)
{
  int hash = IntegralLink::shells_to_hash(key.sh0(),
                                          key.sh1(),
                                          key.sh2(),
                                          key.sh3());
  EAVLMMap &list = table_[hash % table_size_];
  IntegralLink* link = list.find(key);
  return link;
}

void
IntegralStorer::init(int nbytes)
{
  costlist.initialize(&IntegralLink::costlist);
  for (int i=0; i
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_intv3_storage_h
#define _chemistry_qc_intv3_storage_h

#ifdef __GNUC__
#pragma interface
#endif

#ifdef __cplusplus

#include 
#include 
#include 
#include 

namespace sc {

// the max shell number is 2^15 (sizeof(int) must be >= 4)
#define SH_BITS 15 // the number of bits holding a shell index
#define PE_BITS 1  // the number of bits holding a permutation

#define SH_MASK ((1<>SH0_SHIFT) & SH_MASK; }
    int sh1() const { return (sh0_sh1_p12_p34>>SH1_SHIFT) & SH_MASK; }
    int p12() const { return (sh0_sh1_p12_p34>>P12_SHIFT) & PE_MASK; }
    int p34() const { return (sh0_sh1_p12_p34>>P34_SHIFT) & PE_MASK; }
    int sh2() const { return (sh2_sh3_p13p24>>SH2_SHIFT) & SH_MASK; }
    int sh3() const { return (sh2_sh3_p13p24>>SH3_SHIFT) & SH_MASK; }
    int p13p24() const { return (sh2_sh3_p13p24>>P13P24_SHIFT) & PE_MASK; }
};

inline
IntegralKey::IntegralKey(int sh1_, int sh2_, int sh3_, int sh4_,
                         int p12_, int p34_, int p13p24_)
{
  sh0_sh1_p12_p34 = (sh1_< k2.sh0_sh1_p12_p34) return 1;

  if (k1.sh2_sh3_p13p24 < k2.sh2_sh3_p13p24) return -1;
  else if (k1.sh2_sh3_p13p24 > k2.sh2_sh3_p13p24) return 1;
  else return 0;
}

class IntegralLink {
  public:
    EAVLMMapNode intlist;
    EAVLMMapNode costlist;
    int size;
  public:
    IntegralLink(IntegralKey& key, int cost, int size);
    static int size_to_actualsize(int size);
    ~IntegralLink();
    int actualsize() const;
    int hash() const;
    static int shells_to_hash(int,int,int,int);
    int cost() const { return costlist.key; }
    void print();

    // the integrals are squirreled away after this
    double* buffer() { return (double*)&this[1]; }
    void* operator new(size_t, int);
    void operator delete(void*, int);
    void operator delete(void*);
};

inline int
IntegralLink::shells_to_hash(int sh1,int sh2,int sh3,int sh4)
{
  return sh1 ^ (sh4<<4) ^ (sh2<<8) ^ (sh3<<12);
}

inline int
IntegralLink::hash() const
{
  return shells_to_hash(intlist.key.sh0(),
                        intlist.key.sh1(),
                        intlist.key.sh2(),
                        intlist.key.sh3());
}

inline int
IntegralLink::size_to_actualsize(int size)
{
  return size*sizeof(double) + sizeof(IntegralLink) + sizeof(void*)*2;
}

inline int
IntegralLink::actualsize() const
{
  return size_to_actualsize(size);
}

class IntegralStorer: public DescribedClass {
  private:
    int table_size_;
    EAVLMMap costlist;
    EAVLMMap* table_;
    int maxsize_;
    int currentsize_;
    int n_integrals_;
    int n_shellquart_;
  public:
    IntegralStorer();
    IntegralStorer(const Ref&);
    ~IntegralStorer();
    void init(int nbytes);
    void done();
    IntegralLink *find(IntegralKey&);
    int should_store(int cost, int actualsize);
    void store(IntegralKey& key, const double *buf,
               int size, int cost, int actualsize);
    void print_stats();
    int table_size() const { return table_size_; }
};

}

#endif

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/intv3/store.cc0000644001335200001440000000713407452522322020517 0ustar  cljanssusers//
// store.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#include 
#include 

#include 
#include 

using namespace sc;

void
Int2eV3::init_storage(int size)
{
  storer = new IntegralStorer();
  storer->init(size);
  if (size) int_integral_storage = size;
  else int_integral_storage = 0;
}

void
Int2eV3::done_storage()
{
  if (storer.nonnull()) {
      storer->done();
    }
  int_integral_storage = 0;
}

int
Int2eV3::int_have_stored_integral(int sh1,int sh2,int sh3,int sh4,
                                  int p12,int p34,int p13p24)
{
  IntegralKey key(sh1,sh2,sh3,sh4,p12,p34,p13p24);
  IntegralLink *integral = storer->find(key);

  if (!integral) return 0;

#if PRINT_STORED
  if (sh1 != integral->intlist.key.sh0()
      ||sh2 != integral->intlist.key.sh1()
      ||sh3 != integral->intlist.key.sh2()
      ||sh4 != integral->intlist.key.sh3()
      ||p12 != integral->intlist.key.p12()
      ||p34 != integral->intlist.key.p34()
      ||p13p24 != integral->intlist.key.p13p24()) {
      ExEnv::outn() << scprintf("!!!!! SHELL INFO INCONSISTENCY\n");
      abort();
    }
  ExEnv::outn() << scprintf("===== %d %d %d %d, %d %d %d size %5d cost %7d at 0x%x slot %5d\n",
         sh1, sh2, sh3, sh4,
         p12, p34, p13p24,
         integral->size, integral->costlist.key,
         integral, integral->hash()%storer->table_size());
#endif

  int i;
  double *buffer = integral->buffer();
  for (i=0; isize; i++) {
      int_buffer[i] = buffer[i];
    }
  
  return 1;
}

void
Int2eV3::int_store_integral(int sh1,int sh2,int sh3,int sh4,
                            int p12,int p34,int p13p24,
                            int size)
{
  // the cost of the integral is the time to evaluate it
  // times the number of times it is needed
  // divided by the amount of memory required to store it
  int cost;
  if (int_Qvec) cost = erep_4bound(sh1,sh2,sh3,sh4) + 30;
  else cost = 1;
  if (cost <= 0) return;
  cost *=  int_shell1->nprimitive()
         * int_shell2->nprimitive()
         * int_shell3->nprimitive()
         * int_shell4->nprimitive()
         * size
         * 1024; // the 1024 is arbitrary
  int actualsize = IntegralLink::size_to_actualsize(size);
  cost /= actualsize;

  if (storer->should_store(cost, actualsize)) {
      IntegralKey key(sh1,sh2,sh3,sh4,p12,p34,p13p24);
      storer->store(key,int_buffer,size,cost,actualsize);
    }
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/intv3/tbintv3.cc0000644001335200001440000001354310201604616020746 0ustar  cljanssusers//
// tbintv3.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

#include 
#include 

using namespace sc;

TwoBodyIntV3::TwoBodyIntV3(Integral*integral,
                           const Ref& b1,
                           const Ref& b2,
                           const Ref& b3,
                           const Ref& b4,
                           size_t storage):
  TwoBodyInt(integral,b1,b2,b3,b4)
{
  int2ev3_ = new Int2eV3(integral,b1,b2,b3,b4,0,storage);
  buffer_ = int2ev3_->buffer();
  integral_->adjust_storage(int2ev3_->used_storage());
}

TwoBodyIntV3::~TwoBodyIntV3()
{
  integral_->adjust_storage(-int2ev3_->used_storage());
}

void
TwoBodyIntV3::compute_shell(int is, int js, int ks, int ls)
{
  int2ev3_->set_redundant(redundant());
  int2ev3_->erep(is,js,ks,ls);
}

int
TwoBodyIntV3::log2_shell_bound(int is, int js, int ks, int ls)
{
  return int2ev3_->erep_4bound(is,js,ks,ls);
}

void
TwoBodyIntV3::set_integral_storage(size_t storage)
{
  int2ev3_->init_storage(storage);
}

//////////////////////////////////////////////////////////////////////////

TwoBodyThreeCenterIntV3::TwoBodyThreeCenterIntV3(
    Integral*integral,
    const Ref& b1,
    const Ref& b2,
    const Ref& b3,
    size_t storage):
  TwoBodyThreeCenterInt(integral,b1,b2,b3)
{
  Ref null;
  int2ev3_ = new Int2eV3(integral,b1,b2,b3,null,0,storage);
  buffer_ = int2ev3_->buffer();
  integral_->adjust_storage(int2ev3_->used_storage());
}

TwoBodyThreeCenterIntV3::~TwoBodyThreeCenterIntV3()
{
  integral_->adjust_storage(-int2ev3_->used_storage());
}

void
TwoBodyThreeCenterIntV3::compute_shell(int is, int js, int ks)
{
  int2ev3_->set_redundant(redundant());
  int2ev3_->erep_3center(is,js,ks);
}

int
TwoBodyThreeCenterIntV3::log2_shell_bound(int is, int js, int ks)
{
  throw std::runtime_error("TwoBodyThreeCenterIntv3: doesn't support bounds");
  return 0;
}

void
TwoBodyThreeCenterIntV3::set_integral_storage(size_t storage)
{
  int2ev3_->init_storage(storage);
}

//////////////////////////////////////////////////////////////////////////

TwoBodyTwoCenterIntV3::TwoBodyTwoCenterIntV3(
    Integral*integral,
    const Ref& b1,
    const Ref& b2,
    size_t storage):
  TwoBodyTwoCenterInt(integral,b1,b2)
{
  Ref null;
  int2ev3_ = new Int2eV3(integral,b1,null,b2,null,0,storage);
  buffer_ = int2ev3_->buffer();
  integral_->adjust_storage(int2ev3_->used_storage());
}

TwoBodyTwoCenterIntV3::~TwoBodyTwoCenterIntV3()
{
  integral_->adjust_storage(-int2ev3_->used_storage());
}

void
TwoBodyTwoCenterIntV3::compute_shell(int is, int js)
{
  int2ev3_->set_redundant(redundant());
  int2ev3_->erep_2center(is,js);
}

int
TwoBodyTwoCenterIntV3::log2_shell_bound(int is, int js)
{
  throw std::runtime_error("TwoBodyTwoCenterIntv3: doesn't support bounds");
  return 0;
}

void
TwoBodyTwoCenterIntV3::set_integral_storage(size_t storage)
{
  int2ev3_->init_storage(storage);
}

//////////////////////////////////////////////////////////////////////////

TwoBodyDerivIntV3::TwoBodyDerivIntV3(Integral*integral,
                                     const Ref& b1,
                                     const Ref& b2,
                                     const Ref& b3,
                                     const Ref& b4,
                                     size_t storage):
  TwoBodyDerivInt(integral,b1,b2,b3,b4)
{
  int2ev3_ = new Int2eV3(integral,b1,b2,b3,b4,1,storage);
  buffer_ = int2ev3_->buffer();
  integral_->adjust_storage(int2ev3_->used_storage());
}

TwoBodyDerivIntV3::~TwoBodyDerivIntV3()
{
  integral_->adjust_storage(-int2ev3_->used_storage());
}

void
TwoBodyDerivIntV3::compute_shell(int is, int js, int ks, int ls,
                                 DerivCenters&c)
{
  int center;
  der_centersv3_t dercenters;
  int sh[4], sz[4];

  sh[0]=is; sh[1]=js; sh[2]=ks; sh[3]=ls;

  int2ev3_->erep_all1der(sh,sz,&dercenters);

  c.clear();
  for (int i=0; ipcs1()) center = 0;
      else if (dercenters.cs[i] == int2ev3_->pcs2()) center = 1;
      else if (dercenters.cs[i] == int2ev3_->pcs3()) center = 2;
      else center = 3;
      c.add_center(center,dercenters.num[i]);
    }
  if (dercenters.n) {
      if (dercenters.ocs == int2ev3_->pcs1()) center = 0;
      else if (dercenters.ocs == int2ev3_->pcs2()) center = 1;
      else if (dercenters.ocs == int2ev3_->pcs3()) center = 2;
      else center = 3;
      c.add_omitted(center,dercenters.onum);
    }
}


int
TwoBodyDerivIntV3::log2_shell_bound(int is, int js, int ks, int ls)
{
  return int2ev3_->erep_4bound_1der(is,js,ks,ls);
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/intv3/tbintv3.h0000644001335200001440000000750310201604616020607 0ustar  cljanssusers//
// tbintv3.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_intv3_tbintv3_h
#define _chemistry_qc_intv3_tbintv3_h

#include 
#include 

namespace sc {

/** This implements electron repulsion integrals in the IntV3 library. */
class TwoBodyIntV3 : public TwoBodyInt {
  protected:
    Ref int2ev3_;

  public:
    TwoBodyIntV3(Integral*integral,
                 const Ref&b1,
                 const Ref&b2,
                 const Ref&b3,
                 const Ref&b4,
                 size_t storage);
    ~TwoBodyIntV3();

    int log2_shell_bound(int,int,int,int);
    void compute_shell(int,int,int,int);

    size_t storage_used() { return int2ev3_->storage_used(); }
    void set_integral_storage(size_t storage);
};

/** This implements electron repulsion integrals involving three centers in
 * the IntV3 library. */
class TwoBodyThreeCenterIntV3 : public TwoBodyThreeCenterInt {
  protected:
    Ref int2ev3_;

  public:
    TwoBodyThreeCenterIntV3(Integral*integral,
                            const Ref&b1,
                            const Ref&b2,
                            const Ref&b3,
                            size_t storage);
    ~TwoBodyThreeCenterIntV3();

    int log2_shell_bound(int,int,int);
    void compute_shell(int,int,int);

    size_t storage_used() { return int2ev3_->storage_used(); }
    void set_integral_storage(size_t storage);
};

/** This implements electron repulsion integrals involving two centers in
 * the IntV3 library. */
class TwoBodyTwoCenterIntV3 : public TwoBodyTwoCenterInt {
  protected:
    Ref int2ev3_;

  public:
    TwoBodyTwoCenterIntV3(Integral*integral,
                          const Ref&b1,
                          const Ref&b2,
                          size_t storage);
    ~TwoBodyTwoCenterIntV3();

    int log2_shell_bound(int,int);
    void compute_shell(int,int);

    size_t storage_used() { return int2ev3_->storage_used(); }
    void set_integral_storage(size_t storage);
};

/** This implements electron repulsion derivative integrals in the IntV3
    library. */
class TwoBodyDerivIntV3 : public TwoBodyDerivInt {
  protected:
    Ref int2ev3_;

  public:
    TwoBodyDerivIntV3(Integral*integral,
                      const Ref&b1,
                      const Ref&b2,
                      const Ref&b3,
                      const Ref&b4,
                      size_t storage);
    ~TwoBodyDerivIntV3();

    int log2_shell_bound(int,int,int,int);
    void compute_shell(int,int,int,int,DerivCenters&);

    size_t storage_used() { return int2ev3_->storage_used(); }
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/intv3/tformv3.cc0000644001335200001440000010516707452522322020770 0ustar  cljanssusers//
// tformv3.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#if defined(__GNUC__)
#pragma implementation
#endif

#include 
#include 
#include 

#include 
#include 
#include 
#include 
#include 

using namespace sc;

////////////////////////////////////////////////////////////////////////////

#define PRINT 0

void
Int2eV3::transform_init()
{
  source = 0;
  nsourcemax = 0;
}

void
Int2eV3::transform_done()
{
  delete[] source;
}

void
Int1eV3::transform_init()
{
  source = 0;
  nsourcemax = 0;
}

void
Int1eV3::transform_done()
{
  delete[] source;
}

static void
do_copy1(double *source, double *target, int chunk,
         int n1, int s1, int offset1,
         int n2, int s2, int offset2)
{
  int i1, i2;

  for (i1=0; i1has_pure();
  int pure2 = sh2->has_pure();
  int ncart1 = sh1->ncartesian();
  int ncart2 = sh2->ncartesian();
  int nfunc1 = sh1->nfunction();
  int nfunc2 = sh2->nfunction();
  int nfunci, nfuncj;

  if (!pure1 && !pure2) return;

  /* Loop through the generalized general contractions,
   * transforming the first index. */
  if (pure1) {
      copy_to_source(integrals, ncart1*ncart2*chunk);
      memset(integrals, 0, sizeof(double)*sh1->nfunction()*ncart2*chunk);

      ogc1 = 0;
      ogc1pure = 0;
      for (i=0; incontraction(); i++) {
          am1 = sh1->am(i);
          nfunci = sh1->nfunction(i);
          ogc2 = 0;
          for (j=0; jncontraction(); j++) {
              am2 = sh2->am(j);
              nfuncj = sh2->nfunction(j);

              if (sh1->is_pure(i)) {
                  SphericalTransformIter
                      trans(integ->spherical_transform(sh1->am(i)));
                  do_sparse_transform11(source, integrals, chunk,
                                        trans,
                                        ogc1,
                                        ogc1pure,
                                        INT_NCART(am2), ncart2, ogc2);
                }
              else {
                  do_copy1(source, integrals, chunk,
                           nfunci, nfunc1, ogc1pure,
                           INT_NCART(am2), ncart2, ogc2);
                }
              ogc2 += INT_NCART(am2);
            }
          ogc1 += INT_NCART(am1);
          ogc1pure += INT_NPURE(am1);
        }
    }

  if (pure2) {
      copy_to_source(integrals, nfunc1*ncart2*chunk);
      memset(integrals, 0,
             sizeof(double)*sh1->nfunction()*sh2->nfunction()*chunk);

      ogc1 = 0;
      for (i=0; incontraction(); i++) {
          am1 = sh1->am(i);
          nfunci = sh1->nfunction(i);
          ogc2 = 0;
          ogc2pure = 0;
          for (j=0; jncontraction(); j++) {
              am2 = sh2->am(j);
              nfuncj = sh2->nfunction(j);

              if (sh2->is_pure(j)) {
                  SphericalTransformIter
                      trans(integ->spherical_transform(sh2->am(j)));
                  do_sparse_transform12(source, integrals, chunk,
                                        trans,
                                        INT_NPURE(am1), ogc1,
                                        ncart2, ogc2,
                                        sh2->nfunction(), ogc2pure);
                }
              else {
                  do_copy1(source, integrals, chunk,
                           nfunci, nfunc1, ogc1,
                           nfuncj, nfunc2, ogc2pure);
                }
              ogc2 += INT_NCART(am2);
              ogc2pure += INT_NPURE(am2);
            }
          ogc1 += INT_NPURE(am1);
        }
    }
}

/* it is ok for integrals and target to overlap */
void
Int1eV3::transform_1e(Integral *integ,
                      double *integrals, double *target,
                      GaussianShell *sh1, GaussianShell *sh2, int chunk)
{
  int ntarget;

  do_transform_1e(integ, integrals, sh1, sh2, chunk);

  /* copy the integrals to the target, if necessary */
  ntarget = sh1->nfunction() * sh2->nfunction();
  if (integrals != target) {
      memmove(target, integrals, ntarget*sizeof(double)*chunk);
    }
}

/* it is not ok for integrals and target to overlap */
void
Int1eV3::accum_transform_1e(Integral *integ,
                            double *integrals, double *target,
                            GaussianShell *sh1, GaussianShell *sh2, int chunk)
{
  int i, ntarget;

  do_transform_1e(integ, integrals, sh1, sh2, chunk);

  /* accum the integrals to the target */
  ntarget = sh1->nfunction() * sh2->nfunction() * chunk;
  for (i=0; incartesian();
  ncart[1] = sh2->ncartesian();
  ncart[2] = sh3->ncartesian();
  ncart[3] = sh4->ncartesian();
  nfunc[0] = sh1->nfunction();
  nfunc[1] = sh2->nfunction();
  nfunc[2] = sh3->nfunction();
  nfunc[3] = sh4->nfunction();

  ntarget1 = ncart[0];
  ntarget2 = ncart[1];
  ntarget3 = ncart[2];
  ntarget4 = ncart[3];
  
  nsource1 = ncart[0];
  nsource2 = ncart[1];
  nsource3 = ncart[2];
  nsource4 = ncart[3];

  if (index >= 0) {
      ntarget1 = nfunc[0];
      if (index >= 1) {
          ntarget2 = nfunc[1];
          nsource1 = nfunc[0];
          ni = &nfunci;
          ogc1 = &ogcfunc[0];
          if (index >= 2) {
              ntarget3 = nfunc[2];
              nsource2 = nfunc[1];
              nj = &nfuncj;
              ogc2 = &ogcfunc[1];
              if (index >= 3) {
                  ntarget4 = nfunc[3];
                  nsource3 = nfunc[2];
                  nk = &nfunck;
                  ogc3 = &ogcfunc[2];
                }
            }
        }
    }

  switch (index) {
  case 0:
      shell = sh1;
      tgencon = &i;
      break;
  case 1:
      shell = sh2;
      tgencon = &j;
      break;
  case 2:
      shell = sh3;
      tgencon = &k;
      break;
  case 3:
      shell = sh4;
      tgencon = &l;
      break;
  default:
      shell = 0;
      tgencon = 0;
      break;
    }

#if PRINT
    {
      double *tmp = integrals;
      ExEnv::outn() << scprintf("Before transform of index %d (%dx%dx%dx%d)\n",
             index, nsource1, nsource2, nsource3, nsource4);
      for (i=0; i1.e-15) {
                          ExEnv::outn() << scprintf("(%d %d|%d %d) = %15.11lf\n",i,j,k,l,*tmp);
                        }
                      tmp++;
                    }
                }
            }
        }
    }
#endif

  copy_to_source(integrals, nsource1*nsource2*nsource3*nsource4);
  memset(target, 0, sizeof(double)*ntarget1*ntarget2*ntarget3*ntarget4);

  ogccart[0] = 0;
  ogcfunc[0] = 0;
  for (i=0; incontraction(); i++) {
      am1 = sh1->am(i);
      nfunci = sh1->nfunction(i);
      ncarti = INT_NCART(am1);
      ogccart[1] = 0;
      ogcfunc[1] = 0;
      for (j=0; jncontraction(); j++) {
          am2 = sh2->am(j);
          nfuncj = sh2->nfunction(j);
          ncartj = INT_NCART(am2);
          ogccart[2] = 0;
          ogcfunc[2] = 0;
          for (k=0; kncontraction(); k++) {
              am3 = sh3->am(k);
              nfunck = sh3->nfunction(k);
              ncartk = INT_NCART(am3);
              ogccart[3] = 0;
              ogcfunc[3] = 0;
              for (l=0; lncontraction(); l++) {
                  am4 = sh4->am(l);
                  nfuncl = sh4->nfunction(l);
                  ncartl = INT_NCART(am4);

                  if (shell->is_pure(*tgencon)) {
                      SphericalTransformIter
                        trans(integ->spherical_transform(shell->am(*tgencon)));
                      do_sparse_transform2(source, target,
                                           index, trans,
                                           ncart[index], nfunc[index],
                                           ogccart[index], ogcfunc[index],
                                           *ni, nsource1, *ogc1,
                                           *nj, nsource2, *ogc2,
                                           *nk, nsource3, *ogc3,
                                           *nl, nsource4, *ogc4);
                    }
                  else {
                      do_copy2(source, integrals,
                               *ni, nsource1, *ogc1,
                               *nj, nsource2, *ogc2,
                               *nk, nsource3, *ogc3,
                               *nl, nsource4, *ogc4);
                    }
                  ogccart[3] += ncartl;
                  ogcfunc[3] += nfuncl;
                }
              ogccart[2] += ncartk;
              ogcfunc[2] += nfunck;
            }
          ogccart[1] += ncartj;
          ogcfunc[1] += nfuncj;
        }
      ogccart[0] += ncarti;
      ogcfunc[0] += nfunci;
    }

  
#if PRINT
    {
      double *tmp = integrals;
      ExEnv::outn() << scprintf("After transform of index %d (%dx%dx%dx%d)\n",
             index, ntarget1, ntarget2, ntarget3, ntarget4);
      for (i=0; i1.e-15) {
                          ExEnv::outn()
                            << scprintf("(%d %d|%d %d) = %15.11lf\n",
                                        i,j,k,l,*tmp);
                        }
                      tmp++;
                    }
                }
            }
        }
    }
#endif
}

void
Int2eV3::transform_2e_slow(Integral *integ, double *integrals, double *target,
                           GaussianShell *sh1, GaussianShell *sh2,
                           GaussianShell *sh3, GaussianShell *sh4)
{
  int pure1 = sh1->has_pure();
  int pure2 = sh2->has_pure();
  int pure3 = sh3->has_pure();
  int pure4 = sh4->has_pure();

  if (pure1) {
      do_gencon_sparse_transform_2e(integ,
                                    integrals, target, 0, sh1, sh2, sh3, sh4);
      integrals = target;
    }
  if (pure2) {
      do_gencon_sparse_transform_2e(integ,
                                    integrals, target, 1, sh1, sh2, sh3, sh4);
      integrals = target;
    }
  if (pure3) {
      do_gencon_sparse_transform_2e(integ,
                                    integrals, target, 2, sh1, sh2, sh3, sh4);
      integrals = target;
    }
  if (pure4) {
      do_gencon_sparse_transform_2e(integ,
                                    integrals, target, 3, sh1, sh2, sh3, sh4);
      integrals = target;
    }

  if (integrals != target) {
      int nint = sh1->nfunction() * sh2->nfunction()
               * sh3->nfunction() * sh4->nfunction();
      memmove(target, integrals, sizeof(double)*nint);
    }
}

/////////////////////////////////////////////////////////////////////////////

static void
do_sparse_transform2_1new(double *source, double *target,
                          SphericalTransformIter& trans,
                          int stcart, int stpure,
                          int n2,
                          int n3,
                          int n4)
{
  int i234, n234=n2*n3*n4;

  for (trans.begin(); trans.ready(); trans.next()) {
    double coef = trans.coef();
    int pure = trans.pureindex();
    int cart = trans.cartindex();
    int offtarget4 = pure*n234;
    int offsource4 = cart*n234;
    for (i234=0; i234has_pure();
  int pure2 = sh2->has_pure();
  int pure3 = sh3->has_pure();
  int pure4 = sh4->has_pure();

  int nfunc1=sh1->nfunction();
  int nfunc2=sh2->nfunction();
  int nfunc3=sh3->nfunction();
  int nfunc4=sh4->nfunction();
  int nfunc34 =  nfunc3 * nfunc4;
  int nfunc234 = nfunc2 * nfunc34;
  int nfunc1234 = nfunc1 * nfunc234;

  if (!pure1 && !pure2 && !pure3 && !pure4) {
    if (pureint!=cartint) memmove(pureint, cartint, sizeof(double)*nfunc1234);
    return;
    }

  int ncart1=sh1->ncartesian();
  int ncart2=sh2->ncartesian();
  int ncart3=sh3->ncartesian();
  int ncart4=sh4->ncartesian();
  int ncart34 =  ncart3 * ncart4;
  int ncart234 = ncart2 * ncart34;

  // allocate the scratch arrays, if needed
  source_space(ncart1*ncart234);

  int ncon1 = sh1->ncontraction();
  int ncon2 = sh2->ncontraction();
  int ncon3 = sh3->ncontraction();
  int ncon4 = sh4->ncontraction();

  if (ncon1==1 && ncon2==1 && ncon3==1 && ncon4==1) {
    double *sourcebuf = cartint;
    double *targetbuf = target;
    // transform indices
    if (pure1) {
      SphericalTransformIter transi(integ->spherical_transform(sh1->am(0)));
      memset(targetbuf,0,sizeof(double)*nfunc1*ncart2*ncart3*ncart4);
      do_sparse_transform2_1new(sourcebuf, targetbuf, transi,
                                ncart1, nfunc1,
                                ncart2,
                                ncart3,
                                ncart4);
      double*tmp=sourcebuf; sourcebuf=targetbuf; targetbuf=tmp;
      }
    if (pure2) {
      SphericalTransformIter transj(integ->spherical_transform(sh2->am(0)));
      memset(targetbuf,0,sizeof(double)*nfunc1*nfunc2*ncart3*ncart4);
      do_sparse_transform2_2new(sourcebuf, targetbuf, transj,
                                ncart2, nfunc2,
                                nfunc1,
                                ncart3,
                                ncart4);
      double*tmp=sourcebuf; sourcebuf=targetbuf; targetbuf=tmp;
      }
    if (pure3) {
      SphericalTransformIter transk(integ->spherical_transform(sh3->am(0)));
      memset(targetbuf,0,sizeof(double)*nfunc1*nfunc2*nfunc3*ncart4);
      do_sparse_transform2_3new(sourcebuf, targetbuf, transk,
                                ncart3, nfunc3,
                                nfunc1,
                                nfunc2,
                                ncart4);
      double*tmp=sourcebuf; sourcebuf=targetbuf; targetbuf=tmp;
      }
    if (pure4) {
      SphericalTransformIter transl(integ->spherical_transform(sh4->am(0)));
      memset(targetbuf,0,sizeof(double)*nfunc1234);
      do_sparse_transform2_4new(sourcebuf, targetbuf, transl,
                                ncart4, nfunc4,
                                nfunc1,
                                nfunc2,
                                nfunc3);
      double*tmp=sourcebuf; sourcebuf=targetbuf; targetbuf=tmp;
      }
    if (sourcebuf!=pureint)
      memmove(pureint, sourcebuf, sizeof(double)*nfunc1234);
    }
  else {
    // begin gc loop
    int ogccart1 = 0;
    int ogcfunc1 = 0;
    for (int i=0; iam(i);
      int nfunci = sh1->nfunction(i);
      int ispurei = sh1->is_pure(i);
      int ncarti = INT_NCART_NN(am1);
      int ogccart2 = 0;
      int ogcfunc2 = 0;
      SphericalTransformIter transi(integ->spherical_transform(am1));
      for (int j=0; jam(j);
        int nfuncj = sh2->nfunction(j);
        int ispurej = sh2->is_pure(j);
        int ncartj = INT_NCART_NN(am2);
        int ogccart3 = 0;
        int ogcfunc3 = 0;
        SphericalTransformIter transj(integ->spherical_transform(am2));
        for (int k=0; kam(k);
          int nfunck = sh3->nfunction(k);
          int ispurek = sh3->is_pure(k);
          int ncartk = INT_NCART_NN(am3);
          int ogccart4 = 0;
          int ogcfunc4 = 0;
          SphericalTransformIter transk(integ->spherical_transform(am3));
          for (int l=0; lam(l);
            int nfuncl = sh4->nfunction(l);
            int ispurel = sh4->is_pure(l);
            int ncartl = INT_NCART_NN(am4);
    
    ;
    // copy to source buffer
    int cartindex1 = ogccart1*ncart234
                   + ogccart2*ncart34 + ogccart3*ncart4 + ogccart4;
    double *tmp_source = source;
    int is;
    for (is=0; isspherical_transform(am4));
      do_sparse_transform2_4new(sourcebuf, targetbuf, transl,
                                ncartl, nfuncl,
                                nfunci,
                                nfuncj,
                                nfunck);
      double*tmp=sourcebuf; sourcebuf=targetbuf; targetbuf=tmp;
      }
    
    // copy to scratch buffer
    int funcindex1 = ogcfunc1*nfunc234
                   + ogcfunc2*nfunc34 + ogcfunc3*nfunc4 + ogcfunc4;
    tmp_source = sourcebuf;
    for (is=0; is
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#if defined(__GNUC__)
#pragma interface
#endif

#ifndef _chemistry_qc_intv3_tranform_h
#define _chemistry_qc_intv3_tranform_h

#include 
#include 
#include 
#include 
#include 

namespace sc {

class Integral;

class SphericalTransformComponentV3 : public SphericalTransformComponent {
  public:
    void init(int a, int b, int c, double coef, int pureindex) {
      a_ = a;
      b_ = b;
      c_ = c;
      coef_ = coef;
      pureindex_ = pureindex;
      cartindex_ = INT_CARTINDEX(a+b+c,a,b);
    }
};

class SphericalTransformV3 : public SphericalTransform {
  public:
    SphericalTransformV3(int l, int subl=-1):SphericalTransform(l,subl) {
      init();
    }

    SphericalTransformComponent * new_components() {
      return new SphericalTransformComponentV3[n_+1];
    }
};

class ISphericalTransformV3 : public ISphericalTransform {
  public:
    ISphericalTransformV3(int l, int subl=-1):ISphericalTransform(l,subl) {
      init();
    }

    SphericalTransformComponent * new_components() {
      return new SphericalTransformComponentV3[n_+1];
    }
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/intv3/types.h0000644001335200001440000000277007452522322020372 0ustar  cljanssusers//
// types.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_intv3_types_h
#define _chemistry_qc_intv3_types_h

#include 

namespace sc {

/* Types that are used for integrals, but for which we don't need all
 * of the sgen utilities, are defined here. */

class der_centersv3_t {
  public:
    int n;
    GaussianBasisSet *cs[4];
    int num[4];
    GaussianBasisSet *ocs; /* The omitted center's centers_t. */
    int onum;        /* The omitted center's number. */
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/intv3/utils.h0000644001335200001440000000212607333615136020365 0ustar  cljanssusers//
// utils.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_intv3_utils_h
#define _chemistry_qc_intv3_utils_h

#include 

#endif
mpqc-2.3.1/src/lib/chemistry/qc/mbpt/0000755001335200001440000000000010410320740016732 5ustar  cljanssusersmpqc-2.3.1/src/lib/chemistry/qc/mbpt/Makefile0000644001335200001440000000352110263250035020400 0ustar  cljanssusers#
# Makefile
#
# Copyright (C) 1996 Limit Point Systems, Inc.
#
# Author: Ida Nielsen 
# Maintainer: LPS
#
# This file is part of the SC Toolkit.
#
# The SC Toolkit is free software; you can redistribute it and/or modify
# it under the terms of the GNU Library General Public License as published by
# the Free Software Foundation; either version 2, or (at your option)
# any later version.
#
# The SC Toolkit is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
# GNU Library General Public License for more details.
#
# You should have received a copy of the GNU Library General Public License
# along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
# the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
#
# The U.S. Government is granted a limited license as per AL 91-7.
#

TOPDIR=../../../../..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif

include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile

TARGET_TO_MAKE = libSCmbpt
BIN_OR_LIB = LIB

TESTPROGS = mbpttest

CXXSRCS = mbpt.cc csgrad.cc csgrade12.cc csgrads2pdm.cc csgmat.cc cscphf.cc \
          hsosv1.cc hsosv1e1.cc hsosv2.cc hsosv2lb.cc util.cc mp2extrap.cc \
          csgrad34qb.cc

CSRCS = bzerofast.c

LIBOBJ= $(CXXSRCS:%.cc=%.$(OBJSUF)) $(CSRCS:%.c=%.$(OBJSUF))

default:: $(DEPENDINCLUDE)

include $(SRCDIR)/$(TOPDIR)/lib/GlobalRules

$(LIBOBJ:.$(OBJSUF)=.d): $(DEPENDINCLUDE)
ifneq ($(DODEPEND),no)
include $(LIBOBJ:.$(OBJSUF)=.d)
endif

LIBS = $(shell $(LISTLIBS) $(INCLUDE) $(SRCDIR)/LIBS.h)

mbpttest:: mbpttest.$(OBJSUF) $(LIBS) libSCdft.$(LIBSUF)
	$(LTLINK) $(CXX) $(LDFLAGS) -o mbpttest $^ $(SYSLIBS) $(LTLINKBINOPTS)

mbpttest.$(OBJSUF): mbpttest.cc
	$(LTCOMP) $(CXX) $(CXXFLAGS) $(CPPFLAGS) -DSRCDIR=\"$(SRCDIR)\" -c $<
mpqc-2.3.1/src/lib/chemistry/qc/mbpt/LIBS.h0000644001335200001440000000037107416757023017661 0ustar  cljanssuserslibSCmbpt.LIBSUF
#include 
#include 
#include 
#include 
#include 
#include 
#include 

mpqc-2.3.1/src/lib/chemistry/qc/mbpt/bzerofast.c0000644001335200001440000000270507333615136021121 0ustar  cljanssusers/*
 * bzerofast.c
 *
 * Copyright (C) 1996 Limit Point Systems, Inc.
 *
 * Author: Ida Nielsen 
 * Maintainer: LPS
 *
 * This file is part of the SC Toolkit.
 *
 * The SC Toolkit is free software; you can redistribute it and/or modify
 * it under the terms of the GNU Library General Public License as published by
 * the Free Software Foundation; either version 2, or (at your option)
 * any later version.
 *
 * The SC Toolkit is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU Library General Public License for more details.
 *
 * You should have received a copy of the GNU Library General Public License
 * along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
 * the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
 *
 * The U.S. Government is granted a limited license as per AL 91-7.
 */

#include 

/* Commented out this version since the compiler
 * cannot handle it */
/*int bzerofast(double *d, int dimension)
  {
    int i;
  
    for (i=dimension; i; i--) {
      *d++ = 0.0;
      }
  
    return(0);
  }                     */
int bzerofast(double *d, int dimension)
{
  int i;

  for (i=0; i
 * Maintainer: LPS
 *
 * This file is part of the SC Toolkit.
 *
 * The SC Toolkit is free software; you can redistribute it and/or modify
 * it under the terms of the GNU Library General Public License as published by
 * the Free Software Foundation; either version 2, or (at your option)
 * any later version.
 *
 * The SC Toolkit is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU Library General Public License for more details.
 *
 * You should have received a copy of the GNU Library General Public License
 * along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
 * the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
 *
 * The U.S. Government is granted a limited license as per AL 91-7.
 */

#ifndef _bzerofast_h
#define _bzerofast_h

#ifdef __cplusplus
extern "C" {
#endif
int
bzerofast(double *d, int dimension);
#ifdef __cplusplus
}
#endif



#endif
mpqc-2.3.1/src/lib/chemistry/qc/mbpt/cscphf.cc0000644001335200001440000003221710035101053020511 0ustar  cljanssusers//
// cscphf.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Ida Nielsen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

static void
compute_alpha(int dim, double **AP, double **alpha,
              double **P, double *eigval, int nocc, int nvir);

//////////////////////////////////////////////////////////////////////////
// Do a direct CPHF calculation in the AO basis; equations are formulated
// in terms of the occ-vir block P2aj of the second order correction (P2) to 
// the MP2 density matrix (cf. Frisch et al., CPL 166, p. 275 (1990)).
//
// CPHF equations: 
// (I-A)P2aj - B = 0 (B(a,j) = L(a,j)/(eigval[a]-eigval[j]))
// A is a matrix (dimension dimP*dimP),
// P2aj and B are vectors (dimension dimP)
//   (P2aj is kept as a RefSCMatrix);
// Only closed-shell cases handled; no orbitals can be frozen
// On exit, P2aj has been computed.

void 
MBPT2::cs_cphf(double **scf_vector,
               double *Laj, double *eigval, RefSCMatrix& P2aj)
{
  double epsilon = cphf_epsilon_; //convergence criterion for P2aj

  int i, j, k, l, a;
  int niter;
  int dimP = nocc*nvir;

  Ref kit = basis()->matrixkit();

  RefSCDimension nbasis_dim = ao_dimension()->blocks()->subdim(0);
  RefSCDimension nvir_dim(new SCDimension(nvir,1));
  nvir_dim->blocks()->set_subdim(0, new SCDimension(nvir));
  RefSCDimension nocc_dim(new SCDimension(nocc,1));
  nocc_dim->blocks()->set_subdim(0, new SCDimension(nocc));

  RefSCMatrix Cv(nbasis_dim,nvir_dim,kit);
  RefSCMatrix Co(nbasis_dim,nocc_dim,kit);
  RefSCMatrix D_matrix(nbasis_dim,nbasis_dim,kit);
  RefSCMatrix AP_matrix(nvir_dim,nocc_dim,kit); // holds A*P[i-1]
  RefSCMatrix P_matrix(nvir_dim, nocc_dim, kit);
  RefSymmSCMatrix G(nbasis_dim,kit);


  double *projctn = new double[dimP];
  double *P_sum_new = new double[dimP];
  double *P_sum_old = new double[dimP];
  double **AP_matrix_tot; // row is A*P[k]
  double **P_tmp, **alpha_tmp, **AP_matrix_tmp;
  double **P;
  double *D;
  double **alpha;
  double *ptr1, *ptr2;
  double *laj_ptr;
  double dot_prod;
  double coef;
  double tmp_val1, tmp_val2;
  double maxabs;

  // Debug print
  if (debug_)
    ExEnv::out0() << indent << "Entered cphf" << endl;
  // End of debug print

  ////////////////////////////////////////////////////////////
  // Allocate and initialize various variables
  ////////////////////////////////////////////////////////////

  AP_matrix_tot = new double*[1];
  AP_matrix_tot[0] = new double[dimP];

  alpha = new double*[1];
  alpha[0] = new double[1];

  P = new double*[1];
  P[0] = new double[dimP];

  D = new double[nbasis*nbasis];

  // NB: Elements in Laj are ordered as (j*nvir + a)
  // since this ordering has been used with benefit in
  // MP2 gradient program
  ptr1 = P[0];
  ptr2 = P_sum_old;
  for (a=0; aset_element(j,k,*ptr1++);  // Convert P[i-1] to RefSCMatrix
        }
      }
    D_matrix = Cv*P_matrix*Co.t();
#if 0
    D_matrix = D_matrix + D_matrix.t();
    D_matrix->convert(D);  // Convert D_matrix to double* D
    make_cs_gmat(G, D);
#else
    RefSymmSCMatrix sD(D_matrix.rowdim(), kit);
    sD.assign(0.0);
    sD.accumulate_symmetric_sum(D_matrix);
    make_cs_gmat_new(G, sD);
#endif
    AP_matrix = 2*Cv.t()*G*Co;

    ptr1 = AP_matrix_tot[i-1];
    for (j=0; jget_element(j,k)/(eigval[k]-eigval[j+nocc]);
        AP_matrix->set_element(j,k,tmp_val1);
        *ptr1++ = tmp_val1;
        }
      }
    // End of AP_matrix computation

    // Compute coefficients alpha[0],...,alpha[i-1]
    compute_alpha(i, AP_matrix_tot, alpha, P, eigval, nocc, nvir);

    // Compute the vector P_sum_new = alpha[0]P[0]+...+alpha[i-1]P[i-1]
    ptr1 = P_sum_new;
    for (j=0; j maxabs) maxabs = fabs(tmp_val2);
       }
    if (debug_) {
      ExEnv::out0() << indent << scprintf("RMS(P2aj_new-P2aj_old) = %12.10lf",
                                          sqrt((tmp_val1)/dimP))
           << endl;
      ExEnv::out0() << indent
           << scprintf("max. abs. element of (P2aj_new-P2aj_old) = %12.10lf",
                       maxabs)
           << endl;
      }
    if (sqrt(tmp_val1)/dimP < epsilon && maxabs < epsilon) break; // Converged

    // Put P_sum_new into P_sum old
    ptr1 = P_sum_new;
    ptr2 = P_sum_old;
    for (j=0; j
        }
      ptr1 = P[j];
      coef = 0.0;
      for (k=0; kget_element(k,l);
          }
        }
      coef /= dot_prod;
      ptr1 = P[j];
      ptr2 = projctn;
      for (k=0; kget_element(j,k) - *ptr2++;
        }
      }

    /////////////////////////////////////////////
    // Test for convergence (based on norm(P[i])
    /////////////////////////////////////////////
    tmp_val1 = 0.0;
    for (l=0; l= warniter) {
      ExEnv::out0() << indent
           << scprintf("CPHF: iter = %2d rms(P) = %12.10f eps = %12.10f",
                       niter, tmp_val1, epsilon)
           << endl;
      }

    }

  ///////////////////////////////////////////////////////////////
  // If CPHF equations did not converge, exit with error message
  ///////////////////////////////////////////////////////////////
  if (niter == maxiter) {
    ExEnv::out0() << indent
         << "CPHF equations did not converge in " << maxiter << " iterations"
         << endl;
    abort();
    }

  /////////////////////////////////////////////////////
  // The converged vector is in P_sum_new;
  // Put elements into P2aj
  // NB: Elements in P2aj are ordered as (a*nocc + j);
  /////////////////////////////////////////////////////
  ptr1 = P_sum_new;
  for (i=0; iset_element(i,j,*ptr1++);
      }
    }

  // Debug print
  if (debug_)
    ExEnv::out0() << indent << "Exiting cphf" << endl;
  // End of debug print

  // Deallocate various arrays
  delete[] D;

  for (i=0; i kit = SCMatrixKit::default_matrixkit();
  RefSCDimension C_dim(new SCDimension(dim));

  RefSCMatrix C(C_dim,C_dim,kit);
  RefSCVector B(C_dim,kit);
  RefSCVector X(C_dim,kit);

  // Compute norms of vectors P[i] and put into norm
  for (i=0; iset_element(i,j,tmp1/(norm[i]*norm[j]));
      }
    }

  // Construct vector B
  B->set_element(0,norm[0]);
  for (i=1; iset_element(i,0.0);

  // Compute X = inv(C)*B
  X = C.i()*B;

  // Put elements of X into alpha
  for (i=0; iget_element(i)/norm[i];
    }

  delete[] norm;
}

////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbpt/csgmat.cc������������������������������������������������������0000644�0013352�0000144�00000051317�07452522322�020542� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// csgmat.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Ida Nielsen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace sc;

#define ioff(i) (((i)*((i)+1))>>1)
#define IOFF(a,b) (((a)>(b))?(ioff(a)+(b)):(ioff(b)+(a)))

#define INT_MAX1(n1) ((n1)-1)
#define INT_MAX2(e12,i,n2) ((e12)?(i):((n2)-1))
#define INT_MAX3(e13e24,i,n3) ((e13e24)?(i):((n3)-1))
#define INT_MAX4(e13e24,e34,i,j,k,n4) \
  ((e34)?(((e13e24)&&((k)==(i)))?(j):(k)) \
        :((e13e24)&&((k)==(i)))?(j):(n4)-1)

enum Access { Read, Write, Accum };
static RefSymmSCMatrix
get_local_data(const RefSymmSCMatrix& m, double*& p,
               const Ref &msg, Access access)
{
  RefSymmSCMatrix l = m;
  
  if (!dynamic_cast(l.pointer())
      && !dynamic_cast(l.pointer())) {
    Ref k = new ReplSCMatrixKit;
    l = k->symmmatrix(m.dim());
    l->convert(m);

    if (access == Accum)
      l->assign(0.0);
  } else if (msg->n() > 1 && access==Accum) {
    l = m.clone();
    l.assign(0.0);
  }

  if (dynamic_cast(l.pointer()))
    p = dynamic_cast(l.pointer())->get_data();
  else
    p = dynamic_cast(l.pointer())->get_data();

  return l;
}

static signed char *
init_pmax(double *pmat_data, const Ref &basis)
{
  double l2inv = 1.0/log(2.0);
  double tol = pow(2.0,-126.0);
  
  GaussianBasisSet& gbs = *basis.pointer();
  
  signed char * pmax = new signed char[ioff(gbs.nshell())];

  int ish, jsh, ij;
  for (ish=ij=0; ish < gbs.nshell(); ish++) {
    int istart = gbs.shell_to_function(ish);
    int iend = istart + gbs(ish).nfunction();
    
    for (jsh=0; jsh <= ish; jsh++,ij++) {
      int jstart = gbs.shell_to_function(jsh);
      int jend = jstart + gbs(jsh).nfunction();
      
      double maxp=0, tmp;

      for (int i=istart; i < iend; i++) {
        int ijoff = ioff(i) + jstart;
        for (int j=jstart; j < ((ish==jsh) ? i+1 : jend); j++,ijoff++)
          if ((tmp=::fabs(pmat_data[ijoff])) > maxp)
            maxp=tmp;
      }

      if (maxp <= tol)
        maxp=tol;

      long power = long(log(maxp)*l2inv);
      if (power < SCHAR_MIN) pmax[ij] = SCHAR_MIN;
      else if (power > SCHAR_MAX) pmax[ij] = SCHAR_MAX;
      else pmax[ij] = (signed char) power;
    }
  }

  return pmax;
}

/**************************************************************************
 *
 * calculate the closed shell G matrix
 * assume all matrices are held locally -- IMBN
 *
 * input:
 *   Gmat     = matrix containing old G matrix
 *   DPmat    = matrix containing density diff matrix
 *
 * on return:
 *   Gmat contains the new G matrix
 *
 * return 0 on success and -1 on failure
 */

int
MBPT2::make_cs_gmat_new(RefSymmSCMatrix& Gmat,
                        const RefSymmSCMatrix& DPmat)
{
  int i;
  int nthread = thr_->nthread();

  tim_enter("gmat");

  Ref pl = integral()->petite_list(basis());

  Gmat.assign(0.0); 

  // scale the off-diagonal elements of DPmat by 2.0
  DPmat->scale(2.0);
  DPmat->scale_diagonal(0.5);

  // now try to figure out the matrix specialization we're dealing with
  // if we're using Local matrices, then there's just one subblock, or
  // see if we can convert G and P to local matrices

  if (debug_>1) {
    DPmat.print("DPmat before build");
  }

  // grab the data pointers from the G and P matrices
  double *gmat, *pmat;
  RefSymmSCMatrix gtmp = get_local_data(Gmat, gmat, msg_, Accum);
  RefSymmSCMatrix ptmp = get_local_data(DPmat, pmat, msg_, Read);

  signed char * pmax = init_pmax(pmat, basis());
  
  LocalGBuild **gblds =
    new LocalGBuild*[nthread];
  LocalCLHFContribution **conts = new LocalCLHFContribution*[nthread];

  double **gmats = new double*[nthread];
  gmats[0] = gmat;
    
  Ref bs = basis();
  int ntri = ioff(bs->nbasis());

  for (i=0; i < nthread; i++) {
    if (i) {
      gmats[i] = new double[ntri];
      memset(gmats[i], 0, sizeof(double)*ntri);
      }
    conts[i] = new LocalCLHFContribution(gmats[i], pmat);
    gblds[i] = new LocalGBuild(*conts[i], tbints_[i],
         pl, bs, msg_, pmax, cphf_epsilon_/1000.0, nthread, i
      );
    
    thr_->add_thread(i, gblds[i]);
    }

  if (thr_->start_threads() < 0) {
    ExEnv::err0() << indent
         << "MBPT: csgmat: error starting threads" << std::endl;
    abort();
    }

  if (thr_->wait_threads() < 0) {
    ExEnv::err0() << indent
         << "MBPT: csgmat: error waiting for threads" << std::endl;
    abort();
    }
      
  double tnint=0;
  for (i=0; i < nthread; i++) {
    tnint += gblds[i]->tnint;

    if (i) {
      for (int j=0; j < ntri; j++)
        gmat[j] += gmats[i][j];
      delete[] gmats[i];
      }

    delete gblds[i];
    delete conts[i];
    }

  delete[] gmats;
  delete[] gblds;
  delete[] conts;
  delete[] pmax;
      
  msg_->sum(&tnint, 1, 0, 0);
  //ExEnv::out0() << indent << scprintf("%20.0f integrals\n", tnint);

  // if we're running on multiple processors, then sum the G matrix
  if (msg_->n() > 1)
      msg_->sum(gmat, ioff(basis()->nbasis()));

  // if we're running on multiple processors, or we don't have local
  // matrices, then accumulate gtmp back into G
  int local = (dynamic_cast(basis()->matrixkit().pointer()) ||
            dynamic_cast(basis()->matrixkit().pointer())) ? 1:0;
  if (!local || msg_->n() > 1)
    Gmat->convert_accumulate(gtmp);

  // now symmetrize the skeleton G matrix, placing the result in dd
  Gmat.scale(1.0/(double)pl->order());
  RefSymmSCMatrix Gmat_so(so_dimension(), basis_matrixkit());
  if (debug_>1) {
    Gmat.print("skeleton Gmat before symmetrize");
  }
  pl->symmetrize(Gmat,Gmat_so);
  if (debug_>1) {
    Gmat_so.print("Gmat in SO basis");
  }
  Gmat = pl->to_AO_basis(Gmat_so);
  if (debug_>1) {
    Gmat.print("Gmat in AO basis");
  }
  BlockedSymmSCMatrix *blocked_Gmat = dynamic_cast(Gmat.pointer());
  if (!blocked_Gmat || blocked_Gmat->nblocks() != 1) {
    ExEnv::outn() << "csgmat.cc: Gmat is wrong type" << std::endl;
    abort();
    }
  Gmat = blocked_Gmat->block(0);

  tim_exit("gmat");

  return 0;
}

int
MBPT2::make_cs_gmat(RefSymmSCMatrix& Gmat, double *DPmat)
{
  int errcod;

  tim_enter("gmat");

  errcod = make_g_d_nor(Gmat, DPmat, intbuf_);

  if (errcod != 0) {
    fprintf(stderr,"mbpt_gmat: trouble forming gmat 3\n");
    return -1;
    }

  tim_exit("gmat");

  return 0;
}

/************************************************************************
 *
 * Form the vector maxp; each element of maxp is the 2-based log of the
 * largest element (absolute value) in a block of the density matrix
 * (DPmat). The density matrix is of dimension nbasis x nbasis
 *
 ************************************************************************/

void
MBPT2::form_max_dens(double *DPmat, signed char *maxp)
{

  int i, j, k, l, ij;
  int isize, jsize, ioffset, joffset;
  double linv = 1.0/log(2.0);
  double tol = pow(2.0,-126.0);
  double ftmp, tmp;
  double *dpmat_ptr;

  for (i=0; inshell(); i++) {
    isize = basis()->shell(i).nfunction();
    ioffset = basis()->shell_to_function(i);
    for (j=0; j<=i; j++) {
      jsize = basis()->shell(j).nfunction();
      joffset = basis()->shell_to_function(j);
      tmp = 0.0;
      for (k=0; k tmp) tmp = ftmp;
          }
        }
      tmp = (tmp > tol) ? tmp : tol;
      ij = i*(i+1)/2 +j;
      maxp[ij] = (signed char) (log(tmp)*linv);
             /* log(tmp)/linv equals the 2-based log of tmp */
      }
    }

}

int
MBPT2::init_cs_gmat()
{
  tbint_ = integral()->electron_repulsion();
  tbint_->set_redundant(0);
  intbuf_ = tbint_->buffer();
  return 1;
}

void
MBPT2::done_cs_gmat()
{
  tbint_ = 0;
  intbuf_ = 0;
}

int
MBPT2::make_g_d_nor(RefSymmSCMatrix& Gmat,
                    double *DPmat, const double *mgdbuff)
{
  int tmax,imax,cpmax,pmaxijk=0;
  int pmaxik,pmaxjk,pmaxij=0;
  int i,j,k,l;
  int ij,kl;
  int n1,n2,n3,n4;
  int e12,e34,e13e24,e_any;
  int bf1,bf2,bf3,bf4;
  int i1,j1,k1,l1;
  int i2,j2,k2,l2;
  int ii,jj,kk,ll;
  int ij1;
  int lij,lkl;
  int index;
  int int_index,kindex;
  int nproc=msg_->n();
  int me=msg_->me();
  int s1,s2,s3,s4;
  int nbatri = (nbasis*(nbasis+1))/2;

  double tol = desired_gradient_accuracy() / 1000.0;
  if (min_orthog_res() < 1.0) { tol *= min_orthog_res(); }
  int inttol = (int) (log(tol)/log(2.0));

  double tnint=0.0;
  double pki_int,value;
  double *gtmp=0, *ptmp=0;
  double *dpmat_ptr;

  char *shnfunc=0;
  signed char *maxp=0;


  // Scale DPmat; this is necessary when using the gmat formation
  // program from scf (modified slightly), since this program assumes
  // that the off-diagonal elements have been scaled by a factor of 2.0
  dpmat_ptr = DPmat;
  for (i=0; inshell()*(basis()->nshell()+1)/2;
    maxp = (signed char*) malloc(sizeof(signed char)*nshellt);
    if (!(maxp)) {
      fprintf(stderr,"mkgdlb: could not malloc maxp\n");
      return -1;
      }
    form_max_dens(DPmat, maxp);
    }

  // Allocate and assign ptmp (contains lower triangle of DPmat
  ptmp = (double*) malloc(sizeof(double)*nbatri);
  if (!(ptmp)) {
    fprintf(stderr,"mkgdlb: could not malloc ptmp\n");
    return -1;
    }
  for (i=0; inshell());
  if (!shnfunc) {
    fprintf(stderr,"make_g_d_lb: could not malloc shnfunc\n");
    return -1;
    }
  for (i=0; i < basis()->nshell(); i++) shnfunc[i]=basis()->shell(i).nfunction();


  /********************************************************
   * Start the actual formation of the G matrix:          *
   * Loop over all shells, calculate a bunch of integrals *
   * from each shell quartet, and stick those integrals   *
   * where they belong                                    *
   ********************************************************/


  kindex=int_index=0;
  for (i=0; inshell(); i++) {

    for (j=0; j<=i; j++) {
      ij = ioff(i)+j;
      if(eliminate_in_gmat_) pmaxij=maxp[ij];

      for (k=0; k<=i; k++,kindex++) {
        if(kindex%nproc!=me) {
          continue;
          }

        kl=ioff(k);
        if(eliminate_in_gmat_) {
          pmaxijk=pmaxij;
          if((pmaxik=maxp[(ioff(i)+k)]-2)>pmaxijk) pmaxijk=pmaxik;
          if((pmaxjk=maxp[IOFF(j,k)]-2)>pmaxijk) pmaxijk=pmaxjk;
          }

        for (l=0; l<=(k==i?j:k); l++) {

          imax = (int) tbint_->log2_shell_bound(i,j,k,l);

          if(eliminate_in_gmat_) {
            cpmax = (maxp[kl]>pmaxijk) ? maxp[kl] : pmaxijk;
            if((tmax=maxp[(ioff(i)+l)]-2)>cpmax) cpmax=tmax;
            if((tmax=maxp[IOFF(j,l)]-2)>cpmax) cpmax=tmax;

            if(cpmax+imax < inttol) {
              kl++;
              continue;
              }
            }

            s1 = i; s2 = j; s3 = k; s4 = l;

            tbint_->compute_shell(s1,s2,s3,s4);

            n1 = shnfunc[s1];
            n2 = shnfunc[s2];
            n3 = shnfunc[s3];
            n4 = shnfunc[s4];

           // Shell equivalence information
            e12    = (s2==s1);
            e13e24 = (s3==s1) && (s4==s2);
            e34    = (s4==s3);

            index = 0;

            e_any = (e12||e13e24||e34);
            if(e_any) {
              for (bf1=0; bf1<=INT_MAX1(n1) ; bf1++) {
                i2 = basis()->shell_to_function(s1) + bf1;

                for (bf2=0; bf2<=INT_MAX2(e12,bf1,n2) ; bf2++) {
                  j2 = basis()->shell_to_function(s2) + bf2;
                  if(i2>=j2) { i1=i2; j1=j2; }
                  else { i1=j2; j1=i2; }
                  ij1=ioff(i1)+j1;

                  for (bf3=0; bf3<=INT_MAX3(e13e24,bf1,n3) ; bf3++) {
                    k2 = basis()->shell_to_function(s3) + bf3;

                    for (bf4=0;bf4<=INT_MAX4(e13e24,e34,bf1,bf2,bf3,n4);bf4++){
                      if (fabs(mgdbuff[index])>1.0e-10) {
                        l2 = basis()->shell_to_function(s4) + bf4;

                        if(k2>=l2) { k1=k2; l1=l2; }
                        else { k1=l2; l1=k2; }

                        if(ij1 >= ioff(k1)+l1) {
                          ii = i1; jj = j1; kk = k1; ll = l1;
                          }
                        else {
                          ii = k1; jj = l1; kk = i1; ll = j1;
                          }

                        pki_int = mgdbuff[index];

                        if (jj == kk) {
                          if (ii == jj || kk == ll) {
                            lij=ioff(ii)+jj;
                            lkl=ioff(kk)+ll;
                            value=(lij==lkl)? 0.25*pki_int: 0.5*pki_int;
                            gtmp[lij] += ptmp[lkl]*value;
                            gtmp[lkl] += ptmp[lij]*value;
                            }
                          else {
                            lij=ioff(ii)+jj;
                            lkl=ioff(kk)+ll;
                            value=(lij==lkl)? 0.375*pki_int: 0.75*pki_int;
                            gtmp[lij] += ptmp[lkl]*value;
                            gtmp[lkl] += ptmp[lij]*value;

                            lij=ioff(ii)+ll;
                            lkl=IOFF(kk,jj);
                            value=(lij==lkl)? 0.25*pki_int: 0.5*pki_int;
                            gtmp[lij] -= ptmp[lkl]*value;
                            gtmp[lkl] -= ptmp[lij]*value;
                            }
                          }
                        else if (ii == kk || jj == ll) {
                          lij=ioff(ii)+jj;
                          lkl=ioff(kk)+ll;
                          value=(lij==lkl)? 0.375*pki_int: 0.75*pki_int;
                          gtmp[lij] += ptmp[lkl]*value;
                          gtmp[lkl] += ptmp[lij]*value;

                          lij=ioff(ii)+kk;
                          lkl=IOFF(jj,ll);
                          value=(lij==lkl)? 0.25*pki_int : 0.5*pki_int;
                          gtmp[lij] -= ptmp[lkl]*value;
                          gtmp[lkl] -= ptmp[lij]*value;
                          }
                        else {
                          lij=ioff(ii)+jj;
                          lkl=ioff(kk)+ll;
                          value=(lij==lkl)? 0.5*pki_int : pki_int;
                          gtmp[lij] += ptmp[lkl]*value;
                          gtmp[lkl] += ptmp[lij]*value;

                          lij=ioff(ii)+kk;
                          lkl=IOFF(jj,ll);
                          value=(lij==lkl)? 0.125*pki_int: 0.25*pki_int;
                          gtmp[lij] -= ptmp[lkl]*value;
                          gtmp[lkl] -= ptmp[lij]*value;

                          if((ii != jj) && (kk != ll)) {
                            lij=ioff(ii)+ll;
                            lkl=IOFF(kk,jj);
                            value=(lij==lkl)? 0.125*pki_int: 0.25*pki_int;
                            gtmp[lij] -= ptmp[lkl]*value;
                            gtmp[lkl] -= ptmp[lij]*value;
                            }
                          }
                        }
                      index++;
                      }
                    }
                  }
                }
              }
            else {
              for (bf1=0; bf1shell_to_function(s1) + bf1;

                for (bf2=0; bf2shell_to_function(s2) + bf2;
                  if(i2>=j2) { i1=i2; j1=j2; }
                  else { i1=j2; j1=i2; }
                  ij1=ioff(i1)+j1;

                  for (bf3=0; bf3shell_to_function(s3) + bf3;

                    for (bf4=0; bf41.0e-10) {
                        l2 = basis()->shell_to_function(s4) + bf4;

                        if(k2>=l2) { k1=k2; l1=l2; }
                        else { k1=l2; l1=k2; }

                        if(ij1 >= ioff(k1)+l1) {
                          ii = i1; jj = j1; kk = k1; ll = l1;
                          }
                        else {
                          ii = k1; jj = l1; kk = i1; ll = j1;
                          }

                        pki_int = mgdbuff[index];

                        if (jj == kk) {
                          lij=ioff(ii)+jj;
                          lkl=ioff(kk)+ll;
                          value=0.75*pki_int;
                          gtmp[lij] += ptmp[lkl]*value;
                          gtmp[lkl] += ptmp[lij]*value;

                          lij=ioff(ii)+ll;
                          lkl=IOFF(kk,jj);
                          value=0.5*pki_int;
                          gtmp[lij] -= ptmp[lkl]*value;
                          gtmp[lkl] -= ptmp[lij]*value;
                          }
                        else if (ii == kk || jj == ll) {
                          lij=ioff(ii)+jj;
                          lkl=ioff(kk)+ll;
                          value=0.75*pki_int;
                          gtmp[lij] += ptmp[lkl]*value;
                          gtmp[lkl] += ptmp[lij]*value;

                          lij=ioff(ii)+kk;
                          lkl=IOFF(jj,ll);
                          value=0.5*pki_int;
                          gtmp[lij] -= ptmp[lkl]*value;
                          gtmp[lkl] -= ptmp[lij]*value;
                          }
                        else {
                          lij=ioff(ii)+jj;
                          lkl=ioff(kk)+ll;
                          value=pki_int;
                          gtmp[lij] += ptmp[lkl]*value;
                          gtmp[lkl] += ptmp[lij]*value;
  
                          lij=ioff(ii)+kk;
                          lkl=IOFF(jj,ll);
                          value*=0.25;
                          gtmp[lij] -= ptmp[lkl]*value;
                          gtmp[lkl] -= ptmp[lij]*value;

                          lij=ioff(ii)+ll;
                          lkl=IOFF(kk,jj);
                          gtmp[lij] -= ptmp[lkl]*value;
                          gtmp[lkl] -= ptmp[lij]*value;
                          }
                        }
                      index++;
                      }
                    }
                  }
                }
              }
            tnint += (double) (n1*n2*n3*n4);
          kl++;
          int_index++;
          } // exit l loop
        }   // exit k loop
      }     // exit j loop
    }       // exit i loop

  // Sum up contributions to gtmp
  msg_->sum(gtmp,nbatri,ptmp);


  // Put gtmp back into Gmat
  for (i=0; iset_element(i,j,gtmp[ij]);
//    Gmat->set_element(j,i,gtmp[ij]);  don't do this - only lower triangle
      }
    }


  // Free up memory
  if (gtmp) free(gtmp);
  if (maxp) free(maxp);
  if (ptmp) free(ptmp);
  if (shnfunc) free(shnfunc);

  return 0;
}

////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbpt/csgrad.cc������������������������������������������������������0000644�0013352�0000144�00000244125�10264600327�020525� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// csgrad.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Ida Nielsen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

#define SINGLE_THREAD_E12   0
#define SINGLE_THREAD_QBT34 0
#define SINGLE_THREAD_S2PDM 0

#define PRINT2Q 0
#define PRINT3Q 0
#define PRINT4Q 0
#if PRINT_BIGGEST_INTS
BiggestContribs biggest_ints_1(4,40);
#endif

#define WRITE_DOUBLES 0

static void sum_gradients(const Ref& msg, double **f, int n1, int n2);
static void zero_gradients(double **f, int n1, int n2);
static void accum_gradients(double **g, double **f, int n1, int n2);

#define PRINT1Q 0

#if PRINT_CONTRIB
static void
sw(int&i,int&j)
{
  int tmp = i;
  i = j;
  j = tmp;
}

static void
print_contrib(double tmpval, int num, int onum,
              int P,int Q,int R,int S, int p,int q,int r,int s)
{

  printf("noncanon: z(%d)(%d %d %d %d)(%d %d %d %d) contrib = % 6.4f\n",
         num, P, Q, R, S, p, q, r, s, tmpval);
  printf("noncanon: z(%d)(%d %d %d %d)(%d %d %d %d) contrib = % 6.4f\n",
         onum, P, Q, R, S, p, q, r, s, -tmpval);

  if (p < q) {
      sw(p,q); sw(P,Q);
    }
  if (r < s) {
      sw(r,s); sw(R,S);
    }
  if (p < r || (p == r && q < s)) {
      sw(P,R); sw(p,r);
      sw(Q,S); sw(q,s);
    }

  printf("z(%d)(%d %d %d %d)(%d %d %d %d) contrib = % 6.4f\n",
         num, P, Q, R, S, p, q, r, s, tmpval);
  printf("z(%d)(%d %d %d %d)(%d %d %d %d) contrib = % 6.4f\n",
         onum, P, Q, R, S, p, q, r, s, -tmpval);
}
#endif

void
MBPT2::compute_cs_grad()
{

  // New version of MP2 gradient program which uses the full
  // permutational symmetry of the two-electron integral derivatives

  Ref kit = basis()->matrixkit();

  int do_d2_ = 1;  // if true, compute d2 diagnostic

  int nij;        // number of i,j pairs on a node (for e.g., mo_int)
  double *mo_int; // MO integrals of type (ov|ov)
                  // (and these integrals divided by
                  // orbital energy denominators)
  double *integral_iqjs; // half-transformed integrals

  int nocc_act, nvir_act;
  int i, j, k;
  int ii, bb;
  int x, y;
  int a, b, c;
  int nshell;
  int offset;
  int ik_offset;
  int i_offset; 
  int npass, pass;
  int tmpint;
  int np, nq, nr, ns; 
  int P, Q, R, S;
  int p, q, r, s;
  int bf1, bf2, bf3, bf4;
  int index;
  int me;
  int nproc;
  int rest;
  int p_offset, q_offset, r_offset, s_offset;

  int aoint_computed = 0; 
  int aointder_computed = 0; 
  int xyz;
  int natom = molecule()->natom();     // the number of atoms
  int int_index;
  size_t mem_static;    // static memory in bytes
  int ij_proc;          // the processor which has ij pair
  int ij_index;         // of the ij pairs on a proc, this ij pair is number ij_index
                        // (i.e., ij_index < nij)
  int ik_proc;          // the processor which has ik pair
  int ik_index;
  int jloop, kloop;

  int ni;

  double *evals;              // scf eigenvalues
  double *iajb_ptr, *ibja_ptr, *iakb_ptr, *ibka_ptr;
  double *iajc_ptr, *ibjc_ptr, *icjb_ptr, *icja_ptr;
  double *ijkb_ptr, *ibkj_ptr;
  double pqrs;
  double *c_sa, c_rj;
  double *c_pi, *c_qi, *c_sj;
  double *c_qx, *c_qa, *c_sb, *c_pa, *c_pq, *c_sy;
  double delta_ijab, delta_ijbc, delta_ijac;
  double ecorr_mp2 = 0.0;
  double escf;
  double emp2=0.0;
  int tol;                    // log2 of the erep tolerance
                              // (erep < 2^tol => discard)
  double *Wkj=0,*Wab=0,*Waj=0;// occ-occ, vir-vir and vir-occ parts of 
                              // second order correction to MP2
                              // energy weighted density matrix
  double *Pkj=0,*Pab=0;       // occ-occ and vir-vir parts of second order
                              // correction to MP2 density matrix
  double *d2occ_mat, *d2vir_mat; // matrices for computation of D2 diagnostic
  double *Laj=0;              // MP2 Lagrangian
  double *Lpi;                // contrib to MP2 Lagrangian partially in AO basis
  double *pkj_ptr=0, *pab_ptr;
  double *d2occ_mat_ptr;
  double *d2vir_mat_ptr;
  double *wkj_ptr, *wjk_ptr, *wab_ptr, *wba_ptr, *waj_ptr=0;
  double *laj_ptr, *lpi_ptr, *lqi_ptr;
  double *gamma_iajs, *gamma_iajs_tmp; 
                              // partially back-transformed non-sep 2PDM's
  double *gamma_iqjs_tmp;
  double *gamma_iajs_ptr;
  double *gamma_iqjs_ptr;
  double *gammabuf;           // buffer used for sending elements of gamma_iqjs
  double *mo_intbuf;          // buffer used for sending mo integrals
  double tmpval, tmpval1;
  double *P2AO, *W2AO;
  double *p2ao_ptr, *w2ao_ptr;
  double *PHF, *WHF;
  double *phf_ptr, *whf_ptr;
  double *PMP2, *WMP2;
  double *pmp2_ptr, *wmp2_ptr;

  double *ixjs_tmp;      // three-quarter transformed two-el integrals
  double *integral_ixjs;  // all three-quarter transformed two-el integrals
  double *integral_iajy; // mo integrals (y = any MO)
  double *integral_ikja; // mo integrals
  double *integral_iqjs_ptr;
  double *iajy_ptr;
  double *ixjs_ptr;
  double *ikja_ptr;
  double *iajs_ptr, *ikjs_ptr;

  double **gradient=0, *gradient_dat=0;  // The MP2 gradient
  double **hf_gradient=0, *hf_gradient_dat=0;  // The HF gradient
  double **ginter=0;    // Intermediates for the MP2 gradient
  double **hf_ginter=0;    // Intermediates for the HF gradient
  double d2o, d2v, d2_diag;

  BiggestContribs biggest_coefs(5,10);
  CharacterTable ct = molecule()->point_group()->char_table();

#if PRINT_BIGGEST_INTS
  BiggestContribs biggest_ints_2(4,40);
  BiggestContribs biggest_ints_2s(4,40);
  BiggestContribs biggest_ints_3a(4,40);
  BiggestContribs biggest_ints_3(4,40);
#endif

  int dograd = gradient_needed();

  tim_enter("mp2-mem");

  nfuncmax = basis()->max_nfunction_in_shell();

  nshell = basis()->nshell();

  me = msg_->me();

  if (me == 0) {
    ExEnv::out0() << endl << indent
         << "Entered memgrp based MP2 routine" << endl;
    }
  
  nproc = msg_->n();
  if (me == 0)
    ExEnv::out0() << indent << scprintf("nproc = %i", nproc) << endl;

  tol = (int) (-10.0/log10(2.0));  // discard ereps smaller than 10^-10

  nocc = 0;
  for (i=0; in(); i++) {
    if (reference_->occupation(i) == 2.0) nocc++;
    }

  nocc_act = nocc - nfzc;
  nvir  = noso - nocc;
  nvir_act = nvir - nfzv;

  // Do a few preliminary tests to make sure the desired calculation
  // can be done (and appears to be meaningful!)

  if (nocc_act <= 0) {
    if (me == 0) {
      ExEnv::err0() << "There are no active occupied orbitals; program exiting" << endl;
      }
    abort();
    }

  if (nvir_act <= 0) {
    if (me == 0) {
      ExEnv::err0() << "There are no active virtual orbitals; program exiting" << endl;
      }
    abort();
    }
    
  if (restart_orbital_memgrp_) {
    if (!dograd && !do_d1_ && !do_d2_) {
      ExEnv::out0() << indent
           << scprintf("Restarting at orbital %d with partial energy %18.14f",
                       restart_orbital_memgrp_, restart_ecorr_)
           << endl;
      ecorr_mp2 = restart_ecorr_;
      }
    else {
      ExEnv::out0() << indent
           << "Restart requested but not possible with gradients, D1, or D2"
           << endl;
      restart_ecorr_ = 0.0;
      restart_orbital_memgrp_ = 0;
      }
    }
  else {
      restart_ecorr_ = 0.0;
    }

  ////////////////////////////////////////////////////////
  // Compute batch size ni for mp2 loops;
  //
  // The following arrays are kept throughout (all of type double):
  //   scf_vector, gradient, ginter, Pkj, Pab, Wkj, Wab, Waj, Laj
  // and memory allocated for these arrays  and integral evaluators
  // is called mem_static
  //
  ////////////////////////////////////////////////////////
  if (me == 0) {
    mem_static = nbasis*noso; // scf vector
    mem_static += 2*nbasis*nfuncmax; // iqjs & iqjr
    if (dograd) {
      mem_static += 9*natom; // gradient & ginter & hf_ginter
      mem_static += (nocc*(nocc+1))/2; // Pkj
      mem_static += (nvir*(nvir+1))/2; // Pab
      mem_static += nocc*nocc; // Wkj
      mem_static += nvir*nvir; // Wab
      mem_static += 2*nocc*nvir; // Waj & Laj
      if (do_d2_) {
        mem_static += (nocc_act*(nocc_act+1))/2; // d2occ_mat
        mem_static += (nvir_act*(nvir_act+1))/2; // d2vir_mat
        }
      }
    else if (do_d1_) {
      mem_static += nocc*nvir; // partial Laj
      }
    mem_static *= sizeof(double);
    int nthreads = thr_->nthread();
    mem_static += nthreads * integral()->storage_required_eri(basis()); // integral evaluators
    ni = compute_cs_batchsize(mem_static, nocc_act-restart_orbital_memgrp_); 
    }

  if (max_norb_ > 0 && ni > max_norb_) {
      ExEnv::out0() << indent
           << "\"max_norb\" set: could have done "
           << ni << " orbitals per pass otherwise."
           << endl;
      ni = max_norb_;
    }

  // Send value of ni and mem_static to other nodes
  msg_->bcast(ni);
  double dmem_static = mem_static;
  msg_->bcast(dmem_static);
  mem_static = size_t(dmem_static);

  // Compute the storage to be used by the integral routines (required plus optional)
  size_t dyn_mem = distsize_to_size(compute_cs_dynamic_memory(ni,nocc_act));
  int mem_remaining;
  if (mem_alloc <= (dyn_mem + mem_static)) mem_remaining = 0;
  else mem_remaining = mem_alloc - dyn_mem - mem_static;
  mem_remaining += thr_->nthread() * integral()->storage_required_eri(basis());

  ExEnv::out0() << indent
       << "Memory available per node:      " << mem_alloc << " Bytes"
       << endl;
  ExEnv::out0() << indent
       << "Static memory used per node:    " << mem_static << " Bytes"
       << endl;
  ExEnv::out0() << indent
       << "Total memory used per node:     " << dyn_mem+mem_static << " Bytes"
       << endl;
  ExEnv::out0() << indent
       << "Memory required for one pass:   "
       << compute_cs_dynamic_memory(nocc_act,nocc_act)+mem_static
       << " Bytes"
       << endl;
  ExEnv::out0() << indent
       << "Minimum memory required:        "
       << compute_cs_dynamic_memory(1,nocc_act)+mem_static
       << " Bytes"
       << endl;
  ExEnv::out0() << indent
       << "Batch size:                     " << ni
       << endl;

  if (ni == 0) {
    ExEnv::err0() << "Batch size is 0: more memory or processors are needed"
         << endl;
    abort();
    }

  if (dynamic_) {
    ExEnv::out0() << indent << "Using dynamic load balancing." << endl;
    }

  if (ni == nocc_act-restart_orbital_memgrp_) {
    npass = 1;
    rest = 0;
    }
  else {
    rest = (nocc_act-restart_orbital_memgrp_)%ni;
    npass = (nocc_act-restart_orbital_memgrp_ - rest)/ni + 1;
    if (rest == 0) npass--;
    }

  if (me == 0) {
    ExEnv::out0() << indent
         << scprintf(" npass  rest  nbasis  nshell  nfuncmax") << endl;
    ExEnv::out0() << indent
         << scprintf("  %-4i   %-3i   %-5i    %-4i     %-3i",
                     npass,rest,nbasis,nshell,nfuncmax)
         << endl;
    ExEnv::out0() << indent
         << scprintf(" nocc   nvir   nfzc   nfzv") << endl;
    ExEnv::out0() << indent
         << scprintf("  %-4i   %-4i   %-4i   %-4i",
                     nocc,nvir,nfzc,nfzv)
         << endl;
    }

  int nijmax = 0;
  index = 0;
  for (i=0; ienergy();
  hf_energy_ = escf;

  RefDiagSCMatrix occ;
  RefSCMatrix Scf_Vec;
  RefDiagSCMatrix evalmat;
  eigen(evalmat, Scf_Vec, occ);

  if (debug_ > 1) {
    evalmat.print("eigenvalues");
    Scf_Vec.print("eigenvectors");
    }

  double *scf_vector_dat = new double[nbasis*noso];
  Scf_Vec.t()->convert(scf_vector_dat);

  evals = new double[noso];
  double** scf_vector = new double*[nbasis];
  for (i=0; i 2 && me == 0) {
    for (j=0; jset_storage(mem_remaining);
  tbints_ = new Ref[thr_->nthread()];
  for (i=0; inthread(); i++) {
      tbints_[i] = integral()->electron_repulsion();
    }
  if (dograd || do_d1_) {
    tbintder_ = new Ref[thr_->nthread()];
    for (i=0; inthread(); i++) {
      tbintder_[i] = integral()->electron_repulsion_deriv();
      }
    }

  int mem_integral_intermediates = integral()->storage_used();
  int mem_integral_storage = (mem_remaining - mem_integral_intermediates) / thr_->nthread();
  if (mem_integral_storage<0) mem_integral_storage = 0;
  for (i=0; inthread(); i++) {
      tbints_[i]->set_integral_storage(mem_integral_storage);
    }

  ExEnv::out0() << endl << indent
       << scprintf("Memory used for integral intermediates: %i Bytes",
                   mem_integral_intermediates)
       << endl;
  ExEnv::out0() << indent
       << scprintf("Memory used for integral storage:       %i Bytes",
                   mem_integral_storage)
       << endl;

  if (mem.null()) {
      ExEnv::errn() << "MBPT2: memory group not initialized" << endl;
      abort();
    }

  mem->set_localsize(size_t(nijmax)*nbasis*nbasis*sizeof(double));
  ExEnv::out0() << indent
       << "Size of global distributed array:       "
       << mem->totalsize()
       << " Bytes"
       << endl;

  MemoryGrpBuf membuf_remote(mem);

  int usep4 = !dograd;

  Ref lock = thr_->new_lock();
  CSGradErep12Qtr** e12thread = new CSGradErep12Qtr*[thr_->nthread()];
  DistShellPair::SharedData sp_e_data, sp_g_data;
  for (i=0; inthread(); i++) {
    e12thread[i] = new CSGradErep12Qtr(i, thr_->nthread(), me, nproc,
                                       mem, msg_, lock, basis(), tbints_[i],
                                       nocc, scf_vector, tol, debug_,
                                       dynamic_, print_percent_,
                                       &sp_e_data, usep4);
    }

    CSGrad34Qbtr** qbt34thread;
    if (dograd || do_d1_) {
      qbt34thread = new CSGrad34Qbtr*[thr_->nthread()];
      for (i=0; inthread(); i++) {
        qbt34thread[i] = new CSGrad34Qbtr(i, thr_->nthread(), me, nproc,
                                          mem, msg_, lock, basis(), tbints_[i],
                                          tbintder_[i], nocc, nfzc, scf_vector,
                                          tol, debug_, dynamic_, print_percent_,
                                          &sp_g_data, dograd, natom);
        }
      }

  tim_enter("mp2 passes");
  for (pass=0; passnthread(); i++) {
      e12thread[i]->set_i_offset(i_offset);
      e12thread[i]->set_ni(ni);
      thr_->add_thread(i,e12thread[i]);
#     if SINGLE_THREAD_E12
      e12thread[i]->run();
#     endif
      }
#   if !SINGLE_THREAD_E12
    thr_->start_threads();
    thr_->wait_threads();
#   endif
    tim_exit("erep+1.qt+2.qt");

    if (me == 0) {
      ExEnv::out0() << indent << "End of loop over shells" << endl;
      }

    mem->sync();  // Make sure iqjs is complete on each node before continuing

    integral_iqjs = (double*) mem->localdata();

#if PRINT2Q
    if (me == 0) {
      int index = 0;
      int ij_index = 0;
      for (int i = 0; i= nfzc) {
	      double *integral_ij_offset = integral_iqjs + nbasis*nbasis*ij_index;
	      for (int s = 0; s=nocc) {
                biggest_ints_3a.insert(*ixjs_ptr,i+i_offset,j,s,x-nocc);
                }
#endif
              *integral_iqjs_ptr++ = *ixjs_ptr++;
              }
            }   // exit s loop
          ij_index++;
          }     // endif
        }       // exit j loop
      }         // exit i loop
    // end of third quarter transformation
    tim_exit("3. q.t.");

    if (me == 0) {
      ExEnv::out0() << indent << "End of third q.t." << endl;
      }

    delete[] ixjs_tmp;

    // The array of half-transformed integrals integral_iqjs has now
    // been overwritten by three-quarter transformed integrals ixjs;
    // rename the array integral_ixjs, where x = any MO
    integral_ixjs = integral_iqjs;

#if PRINT3Q
    if (me == 0) {
      int index = 0;
      int ij_index = 0;
      for (int i = 0; i= nfzc) {
	      double *integral_ij_offset = integral_ixjs + nbasis*nbasis*ij_index;
	      for (int s = 0; s= nfzc) {
            for (k=0; k=nfzc) {
            for (b=0; b 1 || npass > 1) {
      ExEnv::outn() << "csgrad.cc: WRITE_DOUBLES set but case not allowed" << endl;
      abort();
      }
    ExEnv::outn() << "csgrad.cc: WRITING DOUBLES: CHECK ORDER" << endl;
    char *doutname = SCFormIO::fileext_to_filename(".mp2");
    FILE *dout = fopen(doutname,"w");
    delete[] doutname;
    fwrite(&nocc_act, sizeof(int), 1, dout);
    fwrite(&nvir_act, sizeof(int), 1, dout);
    for (j=nfzc; j1.0e-8) {
              ExEnv::outn() << scprintf(" Djbia(%2d %2d %2d %2d) = %12.8f",
                               j+1-nfzc,b+1,i+1,a+1,iajb_ptr[a])
                   << endl;
              }
            }
          }
        }
      }
    fclose(dout);
#endif

    tim_enter("compute ecorr");

    index = 0;
    ij_index = 0;
    for (i=0; i=nfzc) {
            for (b=0; b=b && i_offset+i>=j) {
                  if (a>b && i_offset+i>j) {
                    // aaaa or bbbb
                    biggest_coefs.insert(*iajb_ptr - *ibja_ptr,
                                         i_offset+i,j,a,b,1111);
                    // aabb or bbaa or abba or baab
                    biggest_coefs.insert(*ibja_ptr,i_offset+i,j,b,a,1212);
                    } // endif
                  // aabb or bbaa or abba or baab
                  biggest_coefs.insert(*iajb_ptr,i_offset+i,j,a,b,1212);
                  } // endif

                tmpval = *iajb_ptr*(2**iajb_ptr - *ibja_ptr)*delta_ijab;
                ecorr_mp2 += tmpval;
                if (debug_) ecorr_ij += tmpval;
                iajb_ptr++;
                ibja_ptr += nbasis;;
                } // exit a loop
              }   // exit b loop
            }     // endif
          ij_index++;
          }       // endif
        if (debug_) {
          msg_->sum(ecorr_ij);
          ecorr_i += ecorr_ij;
          ExEnv::out0() << indent
               << scprintf("correlation energy for pair %3d %3d = %16.12f",
                           i+i_offset, j, ecorr_ij)
               << endl;
          }
        }         // exit j loop
      if (debug_) {
        ExEnv::out0() << indent
             << scprintf("correlation energy for orbital %3d = %16.12f",
                         i+i_offset, ecorr_i)
             << endl;
        }
      }           // exit i loop
    tim_exit("compute ecorr");

    // debug print
    if (debug_ && me == 0) {
      ExEnv::out0() << indent << "End of ecorr" << endl;
      }
    // end of debug print

    if (npass > 1 && pass < npass - 1) {
      double passe = ecorr_mp2;
      msg_->sum(passe);
      ExEnv::out0() << indent
           << "Partial correlation energy for pass " << pass << ":" << endl;
      ExEnv::out0() << indent
           << scprintf("  restart_ecorr          = %18.14f", passe)
           << endl;
      ExEnv::out0() << indent
           << scprintf("  restart_orbital_memgrp = %d", ((pass+1) * ni))
           << endl;
      }

    integral_iqjs = 0;
    mem->sync(); // Make sure MO integrals are complete on all nodes before continuing

    // don't go beyond this point if only the energy is needed
    if (!dograd && !do_d1_) continue;

    mo_int = (double*) mem->localdata();

    if (!dograd) goto compute_L;

    // Update the matrices Pkj and Wkj with
    // contributions from (occ vir|occ vir) integrals
    index = 0;
    ij_index = 0;
    tim_enter("Pkj and Wkj");
    for (i=0; i=nfzc) {
            for (kloop=me; kloop=nfzc) {
                  d2occ_mat_ptr = &d2occ_mat[(j-nfzc)*(j-nfzc+1)/2 + k-nfzc];
                  }
                }
              wjk_ptr = &Wkj[j*nocc + k];
              // Send for iakb, if necessary
              ik_index = (i*nocc + k)/nproc;
              ik_proc = (i*nocc + k)%nproc;
              ik_offset = nocc + nocc*nbasis + nbasis*nbasis*ik_index;
              mo_intbuf = (double*) membuf_remote.readonly_on_node(ik_offset,
                                                                   nbasis*nvir-nocc,
                                                                   ik_proc);
              for (a=0; a=nfzc) {
                    delta_ijab = evals[i_offset+i]+evals[j]-evals[nocc+a]-evals[nocc+b];
                    *wjk_ptr += tmpval*delta_ijab;
                    } 
                  } // exit b loop
                }   // exit a loop
              mo_intbuf = 0;
              membuf_remote.release();
              }     // end kloop loop
            }       // endif

          ij_index++;
          }         // endif
        }           // exit j loop
      }             // exit i loop
    tim_exit("Pkj and Wkj");

    // debug print
    if (debug_ && me == 0) {
      ExEnv::out0() << indent << "End of Pkj and Wkj" << endl;
      }
    // end of debug print

    // Update the matrices Pab and Wab with
    // contributions from (occ vir|occ vir) integrals
    tim_enter("Pab and Wab");
    index = 0;
    ij_index = 0;
    for (i=0; i=nfzc) {

            offset = nocc + nocc*nbasis + nbasis*nbasis*ij_index;
            for (a=0; a=nfzc) {
            offset = nbasis*nocc + nbasis*nbasis*ik_index;
            for (j=0; j=nfzc) {
            offset = nocc + nbasis*nbasis*ik_index;
            for (b=0; bsync(); // Need to synchronize before deleting mo_intbuf

    mo_int = (double*) mem->localdata();

    gamma_iajs_tmp = new double[nbasis*nvir_act];
    if (!gamma_iajs_tmp) {
      ExEnv::outn() << indent << "Could not allocate gamma_iajs_tmp" << endl;
      abort();
      }

    // debug print
    if (debug_ && me == 0) {
      ExEnv::out0() << indent << "Begin first and second q.b.t." << endl;
      }
    // end of debug print

    ///////////////////////////////////////////////////////////
    // Perform first and second quarter back-transformation.
    // Each node produces gamma_iajs, and gamma_iqjs 
    // for a subset of i and j, all a and all s;
    // the back-transf. is done only for active i, j, a, and b
    ///////////////////////////////////////////////////////////

    // Begin first quarter back-transformation
    tim_enter("1. q.b.t.");
    index = 0;
    ij_index = 0;
    for (i=0; i=nfzc) {
            bzerofast(gamma_iajs_tmp,nbasis*nvir_act);
            offset = nocc + nocc*nbasis + nbasis*nbasis*ij_index;

            for (a=0; async(); // Make sure all nodes are done with gamma_iajs_tmp before renaming

    delete[] gamma_iajs_tmp;

    // The array mo_int has now been overwritten by the quarter 
    // back-transformed non-sep 2PDM gamma_iajs, so rename
    gamma_iajs = (double*) mem->localdata();

    gamma_iqjs_tmp = new double[nbasis];
    if (!gamma_iqjs_tmp) {
      ExEnv::errn() << "Could not allocate gamma_iqjs_tmp" << endl;
      abort();
      }

    if (debug_ && me == 0) {
      ExEnv::out0() << indent << "Begin second q.b.t." << endl;
      }

    // Begin second quarter back-transformation
    // (gamma_iqjs elements ordered as i,j,s,q,
    // i.e., q varies fastest)
    tim_enter("2. q.b.t.");
    index = 0;
    ij_index = 0;
    for (i=0; i=nfzc) {
            offset = nbasis*nbasis*ij_index;

            for (s=0; ssync(); // Keep this here to make sure all nodes have gamma_iqjs
                 // before it is needed below, and that gamma_iajs is not
                 // deleted prematurely

    // The quarter back-transformed elements gamma_iajs have now been
    // overwritten by the half back-transformed elements gamma_iqjs

    delete[] gamma_iqjs_tmp;

    /////////////////////////////////////////////////
    // End of 1. and 2. quarter back-transformation
    /////////////////////////////////////////////////

    Lpi = new double[nbasis*ni];
    bzerofast(Lpi,nbasis*ni);

    if (me == 0) {
      ExEnv::out0() << indent << "Begin third and fourth q.b.t." << endl;
      }

    //////////////////////////////////////////////////////////
    // Perform third and fourth quarter back-transformation
    // and compute contribution to gradient from non-sep 2PDM
    //////////////////////////////////////////////////////////

    tim_enter("3.qbt+4.qbt+non-sep contrib.");
    sp_g_data.init();
    for (i=0; inthread(); i++) {
      qbt34thread[i]->set_i_offset(i_offset);
      qbt34thread[i]->set_ni(ni);
      thr_->add_thread(i,qbt34thread[i]);
#     if SINGLE_THREAD_QBT34
      qbt34thread[i]->run();
#     endif
      }
#   if !SINGLE_THREAD_QBT34
    thr_->start_threads();
    thr_->wait_threads();
#   endif
    tim_exit("3.qbt+4.qbt+non-sep contrib.");
    // Add thread contributions to Lpi and ginter
    for (i=0; inthread(); i++) {
      double *Lpi_thread = qbt34thread[i]->get_Lpi();
      double **ginter_thread = qbt34thread[i]->get_ginter();
      for (j=0; jget_aointder_computed();
      }

    if (me == 0) {
      ExEnv::out0() << indent << "End of third and fourth q.b.t." << endl;
      }

    mem->sync(); // Make sure all nodes are done before deleting arrays

    if (debug_ > 1) {
      RefSCDimension ni_dim(new SCDimension(ni,1));
      ni_dim->blocks()->set_subdim(0, new SCDimension(ni));
      RefSCDimension nbasis_dim(new SCDimension(nbasis,1));
      nbasis_dim->blocks()->set_subdim(0, new SCDimension(nbasis));
      RefSCMatrix Lpi_mat(nbasis_dim, ni_dim, kit);
      Lpi_mat->assign(Lpi);
      Lpi_mat.print("Lpi");
      }

    if (debug_ && me == 0) {
      ExEnv::out0() << indent << "Back-transform Lpi" << endl;
      }

    // Back-transform Lpi to MO basis
    lpi_ptr = Lpi;
    for (p=0; pnthread(); i++) {
      delete qbt34thread[i];
    }
    delete[] qbt34thread;
  }

  mem->set_localsize(0);

  // debug print
  if (debug_ && me == 0) {
    ExEnv::out0() << indent << "Exited loop over i-batches" << endl;
    }
  // end of debug print

  ///////////////////////////////////////////////////////////////
  // The computation of the MP2 energy is now complete on each
  // node; add the nodes' contributions and print out the energy
  ///////////////////////////////////////////////////////////////
  msg_->sum(ecorr_mp2);
  msg_->sum(aoint_computed);
  msg_->sum(aointder_computed);

  biggest_coefs.combine(msg_);
#if PRINT_BIGGEST_INTS
  biggest_ints_1.combine(msg_);
  biggest_ints_2.combine(msg_);
  biggest_ints_2s.combine(msg_);
  biggest_ints_3a.combine(msg_);
  biggest_ints_3.combine(msg_);
#endif

  if (me == 0) {
    emp2 = escf + ecorr_mp2;

#if PRINT_BIGGEST_INTS
    ExEnv::out0() << "biggest 1/4 transformed ints" << endl;
    for (i=0; i %2d %3s %2d %3s (%s)",
                         i+1, biggest_coefs.val(i),
                         symorb_num_[i0]+1,
                         ct.gamma(symorb_irrep_[i0]).symbol(),
                         symorb_num_[i1]+1,
                         ct.gamma(symorb_irrep_[i1]).symbol(),
                         symorb_num_[i2]+1,
                         ct.gamma(symorb_irrep_[i2]).symbol(),
                         symorb_num_[i3]+1,
                         ct.gamma(symorb_irrep_[i3]).symbol(),
                         (spincase==1111?"++++":"+-+-")
               )
             << endl;
        }
      }

    // Print out various energies etc.

    if (debug_) {
      ExEnv::out0() << indent << "Number of shell quartets for which AO integrals\n"
           << indent << "(or integral derivatives) would have been computed\n"
           << indent << "without bounds checking: "
           << npass*nshell*nshell*(nshell+1)*(nshell+1)/2
           << endl;

      ExEnv::out0() << indent << "Number of shell quartets for which AO integrals\n"
           << indent << "were computed: " << aoint_computed
           << endl;

      if (dograd) {
        ExEnv::out0() << indent
             << "Number of shell quartets for which AO integral derivatives\n"
             << indent << "were computed: " << aointder_computed
             << endl;
        }
      }

    ExEnv::out0()<actual_value_accuracy()
                            *ref_to_mp2_acc);

  RefSCDimension nocc_act_dim(new SCDimension(nocc_act,1));
  nocc_act_dim->blocks()->set_subdim(0, new SCDimension(nocc_act));
  RefSCDimension nvir_act_dim(new SCDimension(nvir_act,1));
  nvir_act_dim->blocks()->set_subdim(0, new SCDimension(nvir_act));
  RefSCDimension nocc_dim(new SCDimension(nocc,1));
  nocc_dim->blocks()->set_subdim(0, new SCDimension(nocc));
  RefSCDimension nvir_dim(new SCDimension(nvir,1));
  nvir_dim->blocks()->set_subdim(0, new SCDimension(nvir));
  RefSCDimension nbasis_dim = ao_dimension()->blocks()->subdim(0);
  RefSCDimension noso_dim(new SCDimension(noso,1));

  if (dograd || do_d1_) {
    msg_->sum(Laj,nvir*nocc);

    RefSCMatrix T1_mat(nocc_act_dim, nvir_act_dim, kit);
    // the elements of T1_mat are the single-substitution amplitudes
    BiggestContribs biggest_t1(2,10);
    // compute the S2 norm of Lee et al. (s2_diag)
    double s2_diag = 0.0;
    for (j=nfzc; j sumabs = new SCElementSumAbs;
    Ref genop = sumabs.pointer();
    for (a=0; a < nvir_act; a++) {
      sumabs->init();
      T1_mat.get_column(a).element_op(genop);
      if (t1onenorm < sumabs->result()) t1onenorm = sumabs->result();
      }
    // compute the T1 matrix inf-norm
    double t1infnorm = 0.0;
    for (j=0; j < nocc_act; j++) {
      sumabs->init();
      T1_mat.get_row(j).element_op(genop);
      if (t1infnorm < sumabs->result()) t1infnorm = sumabs->result();
      }
    // compute the T1 matrix 2-norm ( = D1(MP2) )
    RefSymmSCMatrix D1_mat(nocc_act_dim,kit);
    D1_mat.assign(0.0);
    D1_mat.accumulate_symmetric_product(T1_mat);
    T1_mat = 0;
    double d1_diag = sqrt(D1_mat.eigvals().get_element(nocc_act-1));
    D1_mat = 0;
    // print the norms
    ExEnv::out0()< %4d %3s",
                                 i+1, biggest_t1.val(i),
                                 symorb_num_[i0]+1,
                                 ct.gamma(symorb_irrep_[i0]).symbol(),
                                 symorb_num_[i1]+1,
                                 ct.gamma(symorb_irrep_[i1]).symbol())
           << endl;
      }

    } // if (dograd || do_d1_)

  for (i=0; inthread(); i++) {
      delete e12thread[i];
    }
  delete[] e12thread;

  // quit here if only the energy is needed
  if (!dograd) {
    delete[] tbints_; tbints_ = 0;
    if (do_d1_) delete[] Laj;
    delete[] scf_vector;
    delete[] scf_vector_dat;
    delete[] evals;
    tim_exit("mp2-mem");
    return;
    }

  // Accumulate intermediate gradients on node 0
  sum_gradients(msg_, ginter, natom, 3);

  // Add intermediate gradients to the gradient on node 0
  if (me==0)
    accum_gradients(gradient, ginter, natom, 3);

  // Print out contribution to the gradient from non-sep. 2PDM
  if (debug_) {
    print_natom_3(ginter,
              "Contribution to MP2 gradient from non-separable 2PDM [au]:");
    }

  ////////////////////////////////////////////////////////
  // Add contributions from all nodes to various matrices
  ////////////////////////////////////////////////////////
  tmpint = (nvir > nocc ? nvir:nocc);
  double *tmpmat = new double[tmpint*tmpint];
  msg_->sum(Pkj,nocc*(nocc+1)/2,tmpmat); // Pkj is now complete
  msg_->sum(Pab,nvir*(nvir+1)/2,tmpmat); // Pab is now complete
  msg_->sum(Wab,nvir*nvir,tmpmat);
  msg_->sum(Wkj,nocc*nocc,tmpmat);
  msg_->sum(Waj,nvir*nocc,tmpmat);
  if (do_d2_) {
    msg_->sum(d2occ_mat,nocc_act*(nocc_act+1)/2,tmpmat); 
    msg_->sum(d2vir_mat,nvir_act*(nvir_act+1)/2,tmpmat); 
    }
  delete[] tmpmat;

  // Compute D2 diagnostic (d2_diag) from matrices d2_occ_mat and d2_vir_mat
  if (do_d2_) {
    RefSymmSCMatrix D2occ_mat(nocc_act_dim, kit);
    RefSymmSCMatrix D2vir_mat(nvir_act_dim,kit);
    D2occ_mat->assign(d2occ_mat);
    D2vir_mat->assign(d2vir_mat);
    d2o = sqrt(D2occ_mat.eigvals().get_element(nocc_act-1));
    d2v = sqrt(D2vir_mat.eigvals().get_element(nvir_act-1));
    d2_diag = (d2o > d2v ? d2o:d2v);
    ExEnv::out0() << endl
         << indent <<  scprintf("D2(MP1) = %12.8f", d2_diag) << endl << endl;
    delete[] d2occ_mat;
    delete[] d2vir_mat;
  }

  // Finish computation of Wab
  tim_enter("Pab and Wab");
  pab_ptr = Pab;
  for (a=0; aassign(Wab); // Put elements of Wab into Wab_matrix
  free(Wab);

  // Update Wkj with contribution from Pkj
  tim_enter("Pkj and Wkj");
  pkj_ptr = Pkj;
  for (k=0; kset_element(p, q, *c_pq++);
      else Cv->set_element(p, q-nocc, *c_pq++);
      }
    }

  // Compute the density-like Dmat_matrix
  // (Cv*Pab_matrix*Cv.t() + Co*Pkj_matrix*Co.t())
  RefSymmSCMatrix Pab_matrix(nvir_dim,kit);
  RefSymmSCMatrix Pkj_matrix(nocc_dim,kit);
  RefSymmSCMatrix Dmat_matrix(nbasis_dim,kit);
  Pab_matrix->assign(Pab); // fill in elements of Pab_matrix from Pab
  free(Pab);
  Pkj_matrix->assign(Pkj); // fill in elements of Pkj_matrix from Pkj
  free(Pkj);
  Dmat_matrix.assign(0.0);
  Dmat_matrix.accumulate_transform(Cv,Pab_matrix);
  Dmat_matrix.accumulate_transform(Co,Pkj_matrix);
  // We now have the density-like matrix Dmat_matrix

  // Compute the G matrix

  RefSymmSCMatrix Gmat(nbasis_dim,kit);
  init_cs_gmat();
  tim_enter("make_gmat for Laj");
  make_cs_gmat_new(Gmat, Dmat_matrix); 
  if (debug_ > 1) {
    Dmat_matrix.print("Dmat");
    Gmat.print("Gmat");
    }
  tim_exit("make_gmat for Laj");

  // Finish computation of Laj
  RefSCMatrix Laj_matrix(nocc_dim,nvir_dim,kit); // elements are ordered as j*nvir+a
  Laj_matrix->assign(Laj);
  if (debug_ > 1) Laj_matrix->print("Laj (first bit)");
  Laj_matrix = Laj_matrix - 2*Co.t()*Gmat*Cv;
  if (debug_ > 1) Laj_matrix->print("Laj (all of it)");
  Laj_matrix->convert(Laj);  // Put new Laj_matrix elements into Laj

  tim_exit("Laj");

  //////////////////////////////////////
  // Computation of Laj is now complete
  //////////////////////////////////////

  ////////////////////////////
  // Solve the CPHF equations
  ////////////////////////////
  RefSCMatrix Paj_matrix(nvir_dim, nocc_dim, kit);
  tim_enter("cphf");
  cs_cphf(scf_vector, Laj, evals, Paj_matrix);
  tim_exit("cphf");

  free(Laj);

  // Finish computation of Waj
  for (a=0; aget_element(a,j);
      waj_ptr += nvir;
      }
    }
  // Waj is now complete
  RefSCMatrix Waj_matrix(nocc_dim, nvir_dim, kit);
  Waj_matrix->assign(Waj); // Put elements of Waj into Waj_matrix
  // NB. Waj_matrix elements are ordered as j*nvir+a
  free(Waj);


  // Finish computation of Wkj
  tim_enter("Pkj and Wkj");
  // Compute Dmat_matrix =
  // Co*Pkj_matrix*Co.t() + Co*Paj_matrix.t()*Cv.t()
  // + Cv*Paj_matrix*Co.t() + Cv*Pab_matrix*Cv.t();
  Dmat_matrix.assign(0.0);
  Dmat_matrix.accumulate_symmetric_sum(Cv*Paj_matrix*Co.t());
  Dmat_matrix.accumulate_transform(Co,Pkj_matrix);
  Dmat_matrix.accumulate_transform(Cv,Pab_matrix);
  tim_enter("make_gmat for Wkj");
  make_cs_gmat_new(Gmat, Dmat_matrix);
  tim_exit("make_gmat for Wkj");
  done_cs_gmat();
  for (i=0; inthread(); i++) tbints_[i] = 0;
  delete[] tbints_; tbints_ = 0;
  RefSCMatrix Wkj_matrix(nocc_dim, nocc_dim, kit);
  Wkj_matrix->assign(Wkj);
  Wkj_matrix = Wkj_matrix - 2*Co.t()*Gmat*Co;
  free(Wkj);
  // Wkj is now complete - not as Wkj but as Wkj_matrix
  tim_exit("Pkj and Wkj");

  ////////////////////////////////////////////////////////////////
  // We now have the matrices Pkj_matrix, Paj_matrix, Pab_matrix,
  // Wkj_matrix, Waj_matrix, Wab_matrix and can compute the 
  // remaining contributions to the gradient
  ///////////////////////////////////////////////////////////////

  // Compute the second order correction to 
  // the density matrix and energy weighted
  // density matrix in the AO basis
  RefSCMatrix P2AO_matrix(nbasis_dim, nbasis_dim, kit);
  RefSCMatrix P2MO_matrix(noso_dim, noso_dim, kit);
  RefSCMatrix W2AO_matrix(nbasis_dim, nbasis_dim, kit);
  RefSCMatrix W2MO_matrix(noso_dim, noso_dim, kit);
  RefSCMatrix SCF_matrix(nbasis_dim, noso_dim, kit);
  for (i=0; iset_element(i,j,Pkj_matrix->get_element(i,j));
      W2MO_matrix->set_element(i,j,Wkj_matrix->get_element(i,j));
      }
    for (j=nocc; jset_element(i,j,Paj_matrix->get_element(j-nocc,i));
      W2MO_matrix->set_element(i,j,Waj_matrix->get_element(i,j-nocc));
      }
    }
  for (i=nocc; iset_element(i,j,Paj_matrix->get_element(i-nocc,j));
      W2MO_matrix->set_element(i,j,Waj_matrix->get_element(j,i-nocc));
      }
    for (j=nocc; jset_element(i,j,Pab_matrix->get_element(i-nocc,j-nocc));
      W2MO_matrix->set_element(i,j,Wab_matrix->get_element(i-nocc,j-nocc));
      }
    }
  for (i=0; iset_element(i,j,Co->get_element(i,j));
      }
    for (j=nocc; jset_element(i,j,Cv->get_element(i,j-nocc));
      }
    }
  P2AO_matrix = SCF_matrix * P2MO_matrix * SCF_matrix.t();
  W2AO_matrix = SCF_matrix * W2MO_matrix * SCF_matrix.t();
//  P2AO_matrix = Co*(Pkj_matrix*Co.t() + Paj_matrix.t()*Cv.t()) +
//                Cv*(Paj_matrix*Co.t() + Pab_matrix*Cv.t());
//  W2AO_matrix = Co*(Wkj_matrix*Co.t() + Waj_matrix*Cv.t()) +
//                Cv*(Waj_matrix.t()*Co.t() + Wab_matrix*Cv.t());

  if (debug_ > 1) {
    SCF_matrix.print("SCF_matrix");
    P2MO_matrix.print("P2MO_matrix");
    W2MO_matrix.print("W2MO_matrix");
    P2AO_matrix.print("P2AO_matrix");
    W2AO_matrix.print("W2AO_matrix");
    }

  // Convert P2AO_matrix and W2AO_matrix to double*
  P2AO = new double[nbasis*nbasis];
  W2AO = new double[nbasis*nbasis];
  P2AO_matrix->convert(P2AO);
  W2AO_matrix->convert(W2AO);

  // Compute the HF density matrix and
  // energy weighted density matrix
  PHF = new double[nbasis*nbasis];
  WHF = new double[nbasis*nbasis];
  phf_ptr = PHF;
  whf_ptr = WHF;
  for (p=0; p 1) {
    RefSCMatrix tmpmat(ao_dimension(), ao_dimension(), kit);
    tmpmat->assign(PMP2);
    tmpmat.print("PMP2");
    tmpmat->assign(P2AO);
    tmpmat.print("P2AO");
    tmpmat->assign(PHF);
    tmpmat.print("PHF");
    tmpmat->assign(WMP2);
    tmpmat.print("WMP2");
    }

  ////////////////////////////////////////////////
  // Compute the contribution to the MP2 gradient 
  // from the separable part of the 2PDM
  ////////////////////////////////////////////////

  zero_gradients(ginter, natom, 3);
  zero_gradients(hf_ginter, natom, 3);
  tim_enter("sep 2PDM contrib.");

  CSGradS2PDM** s2pdmthread = new CSGradS2PDM*[thr_->nthread()];
  for (i=0; inthread(); i++) {
      s2pdmthread[i] = new CSGradS2PDM(i, thr_->nthread(), me, nproc,
                                       lock, basis(), tbintder_[i],
                                       PHF, P2AO, tol, debug_, dynamic_);
      thr_->add_thread(i,s2pdmthread[i]);
#     if SINGLE_THREAD_S2PDM
      s2pdmthread[i]->run();
#     endif
    }
# if !SINGLE_THREAD_S2PDM
  thr_->start_threads();
  thr_->wait_threads();
# endif
  for (i=0; inthread(); i++) {
      s2pdmthread[i]->accum_mp2_contrib(ginter);
      s2pdmthread[i]->accum_hf_contrib(hf_ginter);
      delete s2pdmthread[i];
    }
  sum_gradients(msg_, ginter, molecule()->natom(), 3);
  sum_gradients(msg_, hf_ginter, molecule()->natom(), 3);
  delete[] s2pdmthread;

  tim_exit("sep 2PDM contrib.");
  delete[] P2AO;

  // The separable 2PDM contribution to the gradient has now been
  // accumulated in ginter on node 0; add it to the total gradients
  if (me == 0) {
    accum_gradients(gradient, ginter, natom, 3);
    accum_gradients(hf_gradient, hf_ginter, natom, 3);
    }
  // Print out the contribution to the gradient from sep. 2PDM
  if (debug_) {
    print_natom_3(hf_ginter,
                  "Contribution from separable 2PDM to HF gradient [au]:");
    print_natom_3(ginter,
                  "Contribution from separable 2PDM to MP2 gradient [au]:");
    }

  // Done with two-electron integrals
  tbint_ = 0;
  if (dograd || do_d1_) {
    delete[] tbintder_;
    tbintder_ = 0;
    }

  /////////////////////////////////////////////////////////////
  // Compute the one-electron contribution to the MP2 gradient
  /////////////////////////////////////////////////////////////

  zero_gradients(ginter, natom, 3);
  zero_gradients(hf_ginter, natom, 3);
  tim_enter("hcore contrib.");
  hcore_cs_grad(PHF, PMP2, hf_ginter, ginter);
  tim_exit("hcore contrib.");
  delete[] PHF;
  delete[] PMP2;
  // The hcore contribution to the gradient has now been accumulated
  // in ginter on node 0; add it to the total gradients
  if (me == 0) {
    accum_gradients(gradient, ginter, natom, 3);
    accum_gradients(hf_gradient, hf_ginter, natom, 3);
    }
  // Print out the contribution to the gradient from hcore
  if (debug_) {
    print_natom_3(hf_ginter, "Contribution to HF gradient from hcore [au]:");
    print_natom_3(ginter, "Contribution to MP2 gradient from hcore [au]:");
    }

  zero_gradients(ginter, natom, 3);
  zero_gradients(hf_ginter, natom, 3);
  tim_enter("overlap contrib.");
  overlap_cs_grad(WHF, WMP2, hf_ginter, ginter);
  delete[] WHF;
  tim_exit("overlap contrib.");
  delete[] WMP2;
  // The overlap contribution to the gradient has now been accumulated
  // in ginter on node 0; add it to the total gradients
  if (me == 0) {
      accum_gradients(gradient, ginter, natom, 3);
      accum_gradients(hf_gradient, hf_ginter, natom, 3);
    }

  // Print out the overlap contribution to the gradient
  if (debug_) {
    print_natom_3(hf_ginter, "Overlap contribution to HF gradient [au]:");
    print_natom_3(ginter,"Overlap contribution to MP2 gradient [au]:");
    }

  ////////////////////////////////////////////////////////
  // Compute the nuclear contribution to the MP2 gradient
  ////////////////////////////////////////////////////////

  if (me == 0) {
    nuclear_repulsion_energy_gradient(ginter);
    accum_gradients(gradient, ginter, natom, 3);
    accum_gradients(hf_gradient, ginter, natom, 3);

    }

  // Print out the nuclear contribution to the gradient
  if (debug_)
    print_natom_3(ginter,"Nuclear contribution to MP2 gradient [au]:");


  ////////////////////////////////////////////////////////
  // The computation of the MP2 gradient is now complete;
  // print out the gradient
  ////////////////////////////////////////////////////////
  if (debug_) {
    ExEnv::out0() << "Obtaining HF gradient" << endl;
    print_natom_3(ref()->gradient(),"HF gradient from HF");
    print_natom_3(hf_gradient,"Total HF gradient from MP2 [au]:");
    }
  print_natom_3(gradient,"Total MP2 gradient [au]:");

  msg_->bcast(gradient_dat, natom*3);
  RefSCVector gradientvec = matrixkit()->vector(moldim());
  gradientvec->assign(gradient_dat);
  set_gradient(gradientvec);

  msg_->bcast(hf_gradient_dat, natom*3);
  hf_gradient_ = matrixkit()->vector(moldim());
  hf_gradient_->assign(hf_gradient_dat);

  delete[] gradient;
  delete[] gradient_dat;

  delete[] hf_gradient;
  delete[] hf_gradient_dat;

  for (i=0; in();
  int me = msg_->me();

  const double *oneebuf; // 1-electron buffer
  double tmpval1, tmpval2;
  double gxyz[3];
  double hf_gxyz[3];

  // Initialize 1e object
  Ref obintder_ = integral()->hcore_deriv();
  oneebuf = obintder_->buffer();

  nshell = basis()->nshell();
  nbasis = basis()->nbasis();

  ///////////////////////////////////////////////////////////////////////////////
  // Compute the kinetic and nuclear-electron energy contribution to the gradient
  ///////////////////////////////////////////////////////////////////////////////

  jk_index = 0;

  for (i=0; inatom(); i++) {
    for (j=0; jshell(j).nfunction();
      j_offset = basis()->shell_to_function(j);

      for (k=0; k<=j; k++) {
        ksize = basis()->shell(k).nfunction();
        k_offset = basis()->shell_to_function(k);

        if (jk_index++%nproc == me) {
          obintder_->compute_shell(j,k,i);

          for (l=0; l<3; l++) { gxyz[l] = 0.0; hf_gxyz[l] = 0.0; }

          index = 0;

          for (jj=0; jjnatom(), 3);
  sum_gradients(msg_, hf_ginter, molecule()->natom(), 3);
}


////////////////////////////////////////////////////
// Compute the overlap contribution to the gradient
////////////////////////////////////////////////////
void 
MBPT2::overlap_cs_grad(double *WHF, double *WMP2,
                       double **hf_ginter, double **ginter)
{
  int i, j, k, l, m;
  int jj, kk;
  int jj_index, kk_index;
  int jsize, ksize;
  int j_offset, k_offset;
  int jk_index;
  int index;
  int nshell;
  int nbasis;

  const double *oneebuf; // 1-electron buffer
  double tmpval1, tmpval2;
  double hf_tmpval1, hf_tmpval2;
  double gxyz[3];
  double hf_gxyz[3];

  // Initialize 1e object
  Ref obintder_ = integral()->overlap_deriv();
  oneebuf = obintder_->buffer();

  nshell = basis()->nshell();
  nbasis = basis()->nbasis();
  int nproc = msg_->n();
  int me = msg_->me();

  for (i=0; inatom(); i++) {
    jk_index = 0;

    for (j=0; jshell_to_function(j);
      jsize = basis()->shell(j).nfunction();

      for (k=0; k<=j; k++) {
        k_offset = basis()->shell_to_function(k);
        ksize = basis()->shell(k).nfunction();

        if (jk_index++%nproc == me) {
          obintder_->compute_shell(j,k,i);

          for (l=0; l<3; l++) {
            hf_gxyz[l] = 0.0;
            gxyz[l] = 0.0;
            }
          index = 0;

          for (jj=0; jj jj_index) {
                index += 3;  // increment index since m-loop will be skipped
                break;       // skip to next jj value
                }
              // NB. WMP2 is not a symmetrix matrix
              tmpval1 = WMP2[jj_index*nbasis + kk_index];
              tmpval2 = WMP2[kk_index*nbasis + jj_index];
              hf_tmpval1 = WHF[jj_index*nbasis + kk_index];
              hf_tmpval2 = WHF[kk_index*nbasis + jj_index];

              for (m=0; m<3; m++) {
                if (jj_index != kk_index) {
                  gxyz[m] += oneebuf[index] * (tmpval1 + tmpval2);
                  hf_gxyz[m] += oneebuf[index] * (hf_tmpval1 + hf_tmpval2);
                  }
                else {
                  gxyz[m] += oneebuf[index] * tmpval1;
                  hf_gxyz[m] += oneebuf[index] * hf_tmpval1;
                  }
                index++;
                } // exit m loop
              }   // exit kk loop
            }     // exit jj loop

          for (l=0; l<3; l++) {
            ginter[i][l] += gxyz[l];
            hf_ginter[i][l] += hf_gxyz[l];
            }
          } // exit "if"
        }   // exit k loop
      }     // exit j loop
    }       // exit i loop
  
  /* Accumulate the nodes' intermediate gradients on node 0 */
  sum_gradients(msg_, ginter, molecule()->natom(), 3);
  sum_gradients(msg_, hf_ginter, molecule()->natom(), 3);
}

static void
sum_gradients(const Ref& msg, double **f, int n1, int n2)
{
  int i;

  if (msg->n() == 1) return;

  for (i=0; isum(f[i],n2);
    }
}

static void
zero_gradients(double **f, int n1, int n2)
{
  for (int i=0; i mem_static) {
    mem_dyn = mem_alloc - mem_static;
    }
  else {
    mem_dyn = 0;
    }

  // First determine if calculation is possible at all (i.e., if ni=1 possible)

  ni = 1;
  maxdyn = compute_cs_dynamic_memory(ni, nocc_act);

  if (maxdyn > mem_dyn) {
    return 0;
    }

  ni = 2;
  while (ni<=nocc_act) {
    maxdyn = compute_cs_dynamic_memory(ni, nocc_act);
    if (maxdyn >= mem_dyn) {
      ni--;
      break;
      }
    ni++;
    }
  if (ni > nocc_act) ni = nocc_act;

  return ni;
}

/////////////////////////////////////
// Compute required (dynamic) memory
// for a given batch size
//
// Only arrays allocated before exiting the loop over
// i-batches are included here  - only these arrays
// affect the batch size.
/////////////////////////////////////
distsize_t
MBPT2::compute_cs_dynamic_memory(int ni, int nocc_act)
{
  int index;
  distsize_t mem1, mem2, mem3;
  distsize_t maxdyn;
  distsize_t tmp;
  int i, j;
  int nij;
  int nproc = msg_->n();

  ///////////////////////////////////////
  // the largest memory requirement will
  // either occur just before the end of
  // the 1. q.b.t. (mem1) or just before
  // the end of the i-batch loop (mem2)
  ///////////////////////////////////////

  // compute nij as nij on node 0, since nij on node 0 is >= nij on other nodes
  index = 0;
  nij = 0;
  for (i=0; inthread()*ni*nbasis*nfuncmax*nfuncmax
                         + (distsize_t)nij*nbasis*nbasis
                         + ni*nbasis + nbasis*nfuncmax
                         + 2*nfuncmax*nfuncmax*nfuncmax*nfuncmax);
  mem3 = sizeof(double)*((distsize_t)ni*nbasis*nfuncmax*nfuncmax
                         + (distsize_t)nij*nbasis*nbasis
                         + 2*(2 + nbasis*nfuncmax));
  tmp = (mem2>mem3 ? mem2:mem3);
  maxdyn = (mem1>tmp ? mem1:tmp);

  return maxdyn;
}

////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbpt/csgrad34qb.cc��������������������������������������������������0000644�0013352�0000144�00000035215�10264574060�021221� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// csgrad34qb.cc
// based on: csgrad.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Ida Nielsen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

CSGrad34Qbtr::CSGrad34Qbtr(int mythread_a, int nthread_a,
                           int me_a, int nproc_a,
                           const Ref &mem_a,
                           const Ref &msg_a,
                           const Ref &lock_a,
                           const Ref &basis_a,
                           const Ref &tbint_a,
                           const Ref &tbintder_a,
                           int nocc_a, int nfzc_a,
                           double **scf_vector_a,
                           double tol_a, int debug_a,
                           int dynamic_a, double print_percent_a,
                           DistShellPair::SharedData *shellpair_shared_data,
                           int dograd_a, int natom_a):
  shellpair_shared_data_(shellpair_shared_data)
{
  msg = msg_a;
  mythread = mythread_a;
  nthread = nthread_a;
  lock = lock_a;
  basis = basis_a;
  tbint = tbint_a;
  tbintder = tbintder_a;
  nocc = nocc_a;
  nfzc = nfzc_a;
  me = me_a;
  nproc = nproc_a;
  tol = tol_a;
  mem = mem_a;
  scf_vector = scf_vector_a;
  debug = debug_a;
  dynamic_ = dynamic_a;
  print_percent_ = print_percent_a;
  dograd = dograd_a;
  natom = natom_a;

  Lpi = 0;

  aointder_computed = 0;
  timer = new RegionTimer();

  ginter = new double*[natom];
  for (int i=0; inbasis();
  int nshell = basis->nshell();
  int nfuncmax = basis->max_nfunction_in_shell();;
  int i, j;
  int jloop;
  int ij_proc, ij_index;
  int int_index;
  int index;
  int bf1, bf2, bf3, bf4;
  int nocc_act = nocc - nfzc;
  int qp, sr;
  int factor_pqrs;
  double c_rj;
  double pqrs;
  double tmpval;
  double dtol = 1.0e-10;
  double *c_sj, *c_pi, *c_qi;
  double *gammabuf;
  double *gamma_iqrs, *gamma_pqrs;
  double *gamma_iqjs_ptr, *gamma_irjq_ptr;
  double *gamma_iqrs_ptr, *gamma_iqsr_ptr, *gamma_iprs_ptr;
  double *gamma_pqrs_ptr;
  double *lpi_ptr, *lqi_ptr;
  double *grad_ptr1, *grad_ptr2;
  const double *intbuf = tbint->buffer();
  const double *intderbuf = tbintder->buffer(); // AO integral derivative buffer

  delete[] Lpi;
  Lpi = new double[nbasis*ni];
  
  // Initialize Lpi and ginter
  memset(Lpi, 0, sizeof(double)*basis->nbasis()*ni);
  for (i=0; i membuf_remote(mem);

  gamma_iqrs = new double[ni*nbasis*nfuncmax*nfuncmax];
  if (!gamma_iqrs) {
    ExEnv::errn() << "Could not allocate gamma_iqrs" << endl;
    abort();
    }

  gamma_pqrs = new double[nfuncmax*nfuncmax*nfuncmax*nfuncmax];
  if (!gamma_pqrs) {
    ExEnv::errn() << "Could not allocate gamma_pqrs" << endl;
    abort();
    }
  
  DerivCenters der_centers;

  DistShellPair shellpairs(msg,nthread,mythread,lock,basis,basis,dynamic_,
                           shellpair_shared_data_);
  shellpairs.set_print_percent(print_percent_);
  shellpairs.set_debug(debug);
  if (debug) shellpairs.set_print_percent(1);
  S = 0;
  R = 0;
  while (shellpairs.get_task(S,R)) {
    // If both PQRS and PQRS derivative are zero, skip this S,R pair
    // NB: The test is done after assigning an SR pair, and, when
    // using static load balancing, this may create some load imbalance
    // if more SR pairs are discarded in some threads than in others
    if (tbint->log2_shell_bound(R,S) < tol
        && (dograd && tbintder->log2_shell_bound(R,S) < tol)) continue;

    ns = basis->shell(S).nfunction();
    s_offset = basis->shell_to_function(S);
    nr = basis->shell(R).nfunction();
    r_offset = basis->shell_to_function(R);
    
    timer->enter("3. q.b.t.");
    // Begin third quarter back-transformation.

    bzerofast(gamma_iqrs,ni*nbasis*nfuncmax*nfuncmax);

    for (i=0; iexit("3. q.b.t.");

    // only do this if integral is nonzero
    if (tbint->log2_shell_bound(R,S) >= tol) {

      // Compute contrib to Laj from (ov|vv) integrals
      // (done in AO basis to avoid generating (ov|vv);
      // here, generate Lpi for i-batch; later, transform
      // Lpi to get contribution to Laj
      timer->enter("(ov|vv) contrib to Laj");
      for (Q=0; Qshell(Q).nfunction();
        q_offset = basis->shell_to_function(Q);
        for (P=0; P<=Q; P++) {
          np = basis->shell(P).nfunction();
          p_offset = basis->shell_to_function(P);
       // if (scf_erep_bound(P,Q,R,S) < tol) {
       //   continue;  // skip ereps less than tol
       //   }
          if (tbint->log2_shell_bound(P,Q,R,S) < tol) {
            continue;  // skip ereps less than tol
            }
          timer->enter("erep");
          tbint->compute_shell(P,Q,R,S);
          timer->exit("erep");

          offset = nr*ns*nbasis;
          int_index = 0;

          for (bf1 = 0; bf1 < np; bf1++) {
            p = p_offset + bf1;
            for (bf2 = 0; bf2 < nq; bf2++) {
              q = q_offset + bf2;

              if (q < p) {
                int_index = ns*nr*(bf2+1 + nq*bf1);
                continue; // skip to next q value
                }

              for (bf3 = 0; bf3 < nr; bf3++) {
                r = r_offset + bf3;

                for (bf4 = 0; bf4 < ns; bf4++) {

                  if (fabs(intbuf[int_index]) > dtol) {
                    s = s_offset + bf4;

                    if (s < r) {
                      int_index++;
                      continue; // skip to next bf4 value
                      }

                    gamma_iqrs_ptr = &gamma_iqrs[bf4 + ns*(q + nbasis*bf3)];
                    gamma_iprs_ptr = &gamma_iqrs[bf4 + ns*(p + nbasis*bf3)];
                    pqrs = intbuf[int_index];

                    lpi_ptr = &Lpi[p*ni];
                    lqi_ptr = &Lpi[q*ni];

                    for (i=0; iexit("(ov|vv) contrib to Laj");
      }                 // endif

    if (!dograd) continue;

    if (tbintder->log2_shell_bound(R,S) >= tol) {

      for (Q=0; Q<=S; Q++) {
        nq = basis->shell(Q).nfunction();
        q_offset = basis->shell_to_function(Q);

        for (P=0; P<=(Q==S ? R:Q); P++) {
          np = basis->shell(P).nfunction();
          p_offset = basis->shell_to_function(P);

          // If integral derivative is less than threshold skip to next P
          if (tbintder->log2_shell_bound(P,Q,R,S) < tol) continue;
          aointder_computed++;

          timer->enter("4. q.b.t.");
          bzerofast(gamma_pqrs,nfuncmax*nfuncmax*nfuncmax*nfuncmax);

          offset = nr*ns*nbasis;

          // Begin fourth quarter back-transformation
          gamma_pqrs_ptr = gamma_pqrs;
          for (bf1=0; bf1exit("4. q.b.t.");
          // (we now have the contribution from one i-batch to the
          // non-separable part of the 2PDM for one shell block PQRS)

          // Evaluate derivative integrals
          timer->enter("erep derivs");
          tbintder->compute_shell(P,Q,R,S,der_centers);
          timer->exit("erep derivs");

          // Compute contribution to gradient from non-sep 2PDM
          // (i.e., contract derivative integrals with gamma_pqrs)
          int_index = 0;
          timer->enter("non-sep 2PDM contrib.");
          for (int derset=0; derset=p && s>=r && (P != R || Q != S || sr >= qp)) {
                        *grad_ptr1 += tmpval;
                        if (der_centers.has_omitted_center())
                          *grad_ptr2 -= tmpval;
                         }
                      int_index++;
                      } // exit bf4 loop
                    }   // exit bf3 loop
                  }     // exit bf2 loop
                }       // exit bf1 loop
              }         // exit xyz loop
            }           // exit derset loop
          timer->exit("non-sep 2PDM contrib.");

          } // exit P loop
        }   // exit Q loop
      }     // endif
    }       // end while

  delete[] gamma_iqrs;
  delete[] gamma_pqrs;

}

////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbpt/csgrad34qb.h���������������������������������������������������0000644�0013352�0000144�00000006025�10264574061�021061� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// csgrad34qb.h
// based on csgrad.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Ida Nielsen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_mbpt_csgrad34qb_h
#define _chemistry_qc_mbpt_csgrad34qb_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 
#include 
#include 
#include 

namespace sc {

class CSGrad34Qbtr: public Thread {
  private:
    Ref msg;
    Ref mem;
    Ref tbint;
    Ref tbintder;
    Ref basis;
    Ref lock;
    Ref timer;
    int mythread;
    int nthread;
    int ni;
    int nocc;
    int nfzc;
    int i_offset;
    int aointder_computed;
    int me;
    int nproc;
    double tol;
    double **scf_vector;
    int debug;
    int dynamic_;
    double print_percent_;
    int dograd;
    int natom;
    double *Lpi;
    double **ginter;
    DistShellPair::SharedData *shellpair_shared_data_;
  public:
    CSGrad34Qbtr(int mythread_a, int nthread_a,
                 int me_a, int nproc_a,
                 const Ref &mem_a,
                 const Ref &msg_a,
                 const Ref &lock_a,
                 const Ref &basis_a,
                 const Ref &tbint_a,
                 const Ref &tbintder_a,
                 int nocc_a, int nfzc_a,
                 double **scf_vector_a,
                 double tol_a, int debug_a,
                 int dynamic_a, double print_percent_a,
                 DistShellPair::SharedData *shellpair_shared_data,
                 int dograd_a, int natom_a);
    ~CSGrad34Qbtr();

    void set_i_offset(int ioff) { i_offset = ioff; }
    void set_ni(int nivalue) { ni = nivalue; }
    void run();
    double *get_Lpi() { return Lpi ;}
    double **get_ginter() { return ginter ;}
    int get_aointder_computed() { return aointder_computed ;}
};

}

#endif

// //////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbpt/csgrade12.cc���������������������������������������������������0000644�0013352�0000144�00000025420�10264600327�021030� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// csgrade12.cc
// based on: csgrad.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Ida Nielsen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 
#include 
#include 
#include 
#include 

#include 

using namespace std;
using namespace sc;

extern BiggestContribs biggest_ints_1;

#define PRINT1Q 0

CSGradErep12Qtr::CSGradErep12Qtr(int mythread_a, int nthread_a,
                                 int me_a, int nproc_a,
                                 const Ref &mem_a,
                                 const Ref &msg_a,
                                 const Ref &lock_a,
                                 const Ref &basis_a,
                                 const Ref &tbint_a,
                                 int nocc_a,
                                 double **scf_vector_a,
                                 double tol_a, int debug_a,
                                 int dynamic_a, double print_percent_a,
                                 DistShellPair::SharedData *shellpair_shared_data,
                                 int usep4):
  shellpair_shared_data_(shellpair_shared_data)
{
  msg = msg_a;
  mythread = mythread_a;
  nthread = nthread_a;
  lock = lock_a;
  basis = basis_a;
  tbint = tbint_a;
  nocc = nocc_a;
  me = me_a;
  nproc = nproc_a;
  tol = tol_a;
  mem = mem_a;
  scf_vector = scf_vector_a;
  debug = debug_a;
  dynamic_ = dynamic_a;
  print_percent_ = print_percent_a;
  usep4_ = usep4;

  aoint_computed = 0;
  timer = new RegionTimer();
}

CSGradErep12Qtr::~CSGradErep12Qtr()
{
}

void
CSGradErep12Qtr::run()
{
  int P,Q,R,S;
  int p,q,r,s;
  int np,nq,nr,ns;
  int bf1,bf2,bf3,bf4;
  int p_offset,q_offset,r_offset,s_offset;
  int offset;
  int nfuncmax = basis->max_nfunction_in_shell();
  int nshell = basis->nshell();
  int nbasis = basis->nbasis();
  double dtol = pow(2.0,tol);
  double *iqjs_ptr;
  double *iqrs_ptr, *iprs_ptr;
  double *c_pi, *c_qi;
  double tmpval;
  int i,j;
  double *iqjs_contrib;  // local contributions to integral_iqjs
  double *iqjr_contrib;  // local contributions to integral_iqjr

  const double *intbuf = tbint->buffer();

  iqjs_contrib  = mem->malloc_local_double(nbasis*nfuncmax);
  iqjr_contrib  = mem->malloc_local_double(nbasis*nfuncmax);

  double *integral_iqrs; // quarter transformed two-el integrals
  lock->lock();
  integral_iqrs = new double[ni*nbasis*nfuncmax*nfuncmax];
  lock->unlock();

  int work_per_thread = ((nshell*(nshell+1))/2)/(nproc*nthread);
  int print_interval = work_per_thread/100;
  int time_interval = work_per_thread/10;
  int print_index = 0;
  if (print_interval == 0) print_interval = 1;
  if (time_interval == 0) time_interval = 1;
  if (work_per_thread == 0) work_per_thread = 1;

  if (debug) {
    lock->lock();
    ExEnv::outn() << scprintf("%d:%d: starting get_task loop",me,mythread) << endl;
    lock->unlock();
    }

  // Use petite list for symmetry utilization
  Ref p4list = tbint->integral()->petite_list();

  DistShellPair shellpairs(msg,nthread,mythread,lock,basis,basis,dynamic_,
                           shellpair_shared_data_);
  shellpairs.set_print_percent(print_percent_);
  shellpairs.set_debug(debug);
  if (debug) shellpairs.set_print_percent(1);
  S = 0;
  R = 0;
  while (shellpairs.get_task(S,R)) {
    ns = basis->shell(S).nfunction();
    s_offset = basis->shell_to_function(S);

    nr = basis->shell(R).nfunction();
    r_offset = basis->shell_to_function(R);

    if (debug > 1 && (print_index++)%print_interval == 0) {
      lock->lock();
      ExEnv::outn() << scprintf("%d:%d: (PQ|%d %d) %d%%",
                       me,mythread,R,S,(100*print_index)/work_per_thread)
           << endl;
      lock->unlock();
      }
    if (debug > 1 && (print_index)%time_interval == 0) {
      lock->lock();
      ExEnv::outn() << scprintf("timer for %d:%d:",me,mythread) << endl;
      timer->print();
      lock->unlock();
      }

    bzerofast(integral_iqrs, ni*nbasis*nfuncmax*nfuncmax);

    for (Q=0; Qshell(Q).nfunction();
      q_offset = basis->shell_to_function(Q);
      for (P=0; P<=Q; P++) {
        np = basis->shell(P).nfunction();
        p_offset = basis->shell_to_function(P);

	// check if symmetry unique and compute degeneracy
        int deg;
        if (usep4_) deg = p4list->in_p4(P,Q,R,S);
        else deg = 1;
        double symfac = (double) deg;
        if (deg == 0)
          continue;

        if (tbint->log2_shell_bound(P,Q,R,S) < tol) {
          continue;  // skip ereps less than tol
          }

        aoint_computed++;

        timer->enter("erep");
        tbint->compute_shell(P,Q,R,S);
        timer->exit("erep");

        timer->enter("1. q.t.");
        // Begin first quarter transformation;
        // generate (iq|rs) for i active

        offset = nr*ns*nbasis;
        const double *pqrs_ptr = intbuf;
        for (bf1 = 0; bf1 < np; bf1++) {
          p = p_offset + bf1;
          for (bf2 = 0; bf2 < nq; bf2++) {
            q = q_offset + bf2;

            if (q < p) {
              pqrs_ptr = &intbuf[ns*nr*(bf2+1 + nq*bf1)];
              continue; // skip to next q value
              }

            for (bf3 = 0; bf3 < nr; bf3++) {
              r = r_offset + bf3;

              for (bf4 = 0; bf4 < ns; bf4++) {
                s = s_offset + bf4;

                if (s < r) {
                  pqrs_ptr++;
                  continue; // skip to next bf4 value
                  }

                if (fabs(*pqrs_ptr) > dtol) {
                  iprs_ptr = &integral_iqrs[bf4 + ns*(p + nbasis*bf3)];
                  iqrs_ptr = &integral_iqrs[bf4 + ns*(q + nbasis*bf3)];
                  c_qi = &scf_vector[q][i_offset];
                  c_pi = &scf_vector[p][i_offset];
                  tmpval = *pqrs_ptr;
		  // multiply each integral by its symmetry degeneracy factor
		  tmpval *= symfac;
                  for (i=0; iexit("1. q.t.");

        }           // exit P loop
      }             // exit Q loop

#if PRINT1Q
      {
      lock->lock();
      double *tmp = integral_iqrs;
      for (int i = 0; iunlock();
      }
#endif
#if PRINT_BIGGEST_INTS
      {
      lock->lock();
      double *tmp = integral_iqrs;
      for (int i = 0; iunlock();
      }
#endif

    timer->enter("2. q.t.");
    // Begin second quarter transformation;
    // generate (iq|jr) for i active and j active or frozen
    for (i=0; i s) {
              break; // skip to next bf1 value
              }
            double c_rj = scf_vector[r][j];
            iqjs_ptr = &iqjs_contrib[bf1*nbasis];
            iqrs_ptr = &integral_iqrs[bf1 + ns*nbasis*(bf2 + nr*i)];
            for (q=0; qsum_reduction_on_node(iqjs_contrib,
                                   ij_offset, ns*nbasis, ij_proc);

        ij_offset = size_t(nbasis)*(r_offset + size_t(nbasis)*ij_index);
        mem->sum_reduction_on_node(iqjr_contrib,
                                   ij_offset, nr*nbasis, ij_proc);

        }     // exit j loop
      }       // exit i loop
    // end of second quarter transformation
    timer->exit("2. q.t.");

    }         // exit while get_task

  if (debug) {
    lock->lock();
    ExEnv::outn() << scprintf("%d:%d: done with get_task loop",me,mythread) << endl;
    lock->unlock();
    }

  lock->lock();
  delete[] integral_iqrs;
  mem->free_local_double(iqjs_contrib);
  mem->free_local_double(iqjr_contrib);
  lock->unlock();
}

////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbpt/csgrade12.h����������������������������������������������������0000644�0013352�0000144�00000005411�10264574061�020675� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// csgrade12.h
// based on csgrad.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Ida Nielsen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_mbpt_csgrade12_h
#define _chemistry_qc_mbpt_csgrade12_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 
#include 
#include 
#include 

namespace sc {

#define PRINT_BIGGEST_INTS 0

class CSGradErep12Qtr: public Thread {
  private:
    Ref msg;
    Ref mem;
    Ref tbint;
    Ref basis;
    Ref lock;
    Ref timer;
    int mythread;
    int nthread;
    int ni;
    int nocc;
    int i_offset;
    int aoint_computed;
    int me;
    int nproc;
    double tol;
    double **scf_vector;
    int debug;
    int dynamic_;
    double print_percent_;
    int usep4_;
    DistShellPair::SharedData *shellpair_shared_data_;
  public:
    CSGradErep12Qtr(int mythread_a, int nthread_a,
                    int me_a, int nproc_a,
                    const Ref &mem_a,
                    const Ref &msg_a,
                    const Ref &lock_a,
                    const Ref &basis_a,
                    const Ref &tbint_a,
                    int nocc_a,
                    double **scf_vector_a,
                    double tol_a, int debug_a,
                    int dynamic_a, double print_percent_a,
                    DistShellPair::SharedData *shellpair_shared_data,
                    int usep4);
    ~CSGradErep12Qtr();

    void set_i_offset(int ioff) { i_offset = ioff; }
    void set_ni(int nivalue) { ni = nivalue; }

    void run();
};

}

#endif

// //////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbpt/csgrads2pdm.cc�������������������������������������������������0000644�0013352�0000144�00000023247�10263250035�021467� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// csgrads2pdm.cc
// based on csgrad.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Ida Nielsen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#include 

#include 
#include 
#include 

using namespace sc;

CSGradS2PDM::CSGradS2PDM(int mythread_a, int nthread_a,
                         int me_a, int nproc_a,
                         const Ref &lock_a,
                         const Ref &basis_a,
                         const Ref &tbintder_a,
                         const double *PHF_a, const double *P2AO_a,
                         int tol_a, int debug_a, int dynamic_a)
{
  mythread = mythread_a;
  nthread = nthread_a;
  me = me_a;
  nproc = nproc_a;
  lock = lock_a;
  basis = basis_a;
  tbintder = tbintder_a;
  PHF = PHF_a;
  P2AO = P2AO_a;
  tol = tol_a;
  debug = debug_a;
  dynamic = dynamic_a;

  int natom = basis->molecule()->natom();
  ginter = new double*[natom];
  ginter[0] = new double[natom*3];
  hf_ginter = new double*[natom];
  hf_ginter[0] = new double[natom*3];
  for (int i=0; imolecule()->natom();
  for (int i=0; inshell();
  int nbasis = basis->nbasis();

  double *grad_ptr1, *grad_ptr2;
  double *hf_grad_ptr1, *hf_grad_ptr2;
  double tmpval;
  const double *phf_pq, *phf_pr, *phf_ps, *phf_qr, *phf_qs, *phf_rs;
  const double *p2ao_pq, *p2ao_pr, *p2ao_ps, *p2ao_qr, *p2ao_qs, *p2ao_rs;
  double k_QP, k_SR, k_QPSR; // factors needed since we loop over nonredund
                             // shell quartets but do redund integrals within
                             // shell quartets when applicable
  double gamma_factor; // factor multiplying integrals; needed because we
                       // loop over nonredund shell quarters but do redund
                       // integrals within shell quartets when applicable
  double *gammasym_pqrs; // symmetrized sep. 2PDM
  double *gammasym_ptr;
  double *hf_gammasym_pqrs; // HF only versions of gammsym
  double *hf_gammasym_ptr;
  const double *integral_ptr;
  int nfuncmax = basis->max_nfunction_in_shell();
  const double *intderbuf = tbintder->buffer();

  gammasym_pqrs = new double[nfuncmax*nfuncmax*nfuncmax*nfuncmax];
  hf_gammasym_pqrs = new double[nfuncmax*nfuncmax*nfuncmax*nfuncmax];

  DerivCenters der_centers;

  int index = 0;
  int threadindex = 0;

  for (Q=0; Qshell(Q).nfunction();
    q_offset = basis->shell_to_function(Q);

    for (S=0; S<=Q; S++) {
      ns = basis->shell(S).nfunction();
      s_offset = basis->shell_to_function(S);

      for (R=0; R<=S; R++) {
        nr = basis->shell(R).nfunction();
        r_offset = basis->shell_to_function(R);
        k_SR = (R == S ? 0.5 : 1.0);
        SR = S*(S+1)/2 + R;

        for (P=0; P<=(S==Q ? R:Q); P++) {
          // If integral derivative is 0, skip to next P
          if (tbintder->log2_shell_bound(P,Q,R,S) < tol) continue;

          if (index++%nproc == me && threadindex++%nthread == mythread) {
            np = basis->shell(P).nfunction();
            p_offset = basis->shell_to_function(P);
            k_QP = (P == Q ? 0.5 : 1.0);
            QP = Q*(Q+1)/2 + P;
            k_QPSR = (QP == SR ? 0.5 : 1.0);
            gamma_factor = k_QP*k_SR*k_QPSR;

            // Evaluate derivative integrals
            tbintder->compute_shell(P,Q,R,S,der_centers);

            //////////////////////////////
            // Symmetrize sep. 2PDM
            //////////////////////////////
            gammasym_ptr = gammasym_pqrs;
            hf_gammasym_ptr = hf_gammasym_pqrs;
            for (bf1=0; bf1
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_mbpt_csgrads2pdm_h
#define _chemistry_qc_mbpt_csgrads2pdm_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 
#include 
#include 

namespace sc {

#define PRINT_BIGGEST_INTS 0

class CSGradS2PDM: public Thread {
  private:
    int mythread;
    int nthread;
    int me;
    int nproc;
    Ref lock;
    Ref basis;
    Ref tbintder;
    const double *PHF;
    const double *P2AO;
    int tol;
    int debug;
    int dynamic;

    double **ginter;
    double **hf_ginter;

    void accum_contrib(double **sum, double **contribs);
  public:
    CSGradS2PDM(int mythread_a, int nthread_a,
                int me_a, int nproc_a,
                const Ref &lock_a,
                const Ref &basis_a,
                const Ref &tbintder_a,
                const double *PHF_a, const double *P2AO_a,
                int tol_a, int debug_a, int dynamic_a);

    ~CSGradS2PDM();
    void accum_mp2_contrib(double **ginter);
    void accum_hf_contrib(double **hf_ginter);
    void run();
};

}

#endif

// //////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
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// hsosv1.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Ida Nielsen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

typedef int dmt_matrix;

#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

static distsize_t
compute_v1_memory(int ni,
                  int nfuncmax, int nbasis, int noso,
                  int a_number, int nshell,
                  int ndocc, int nsocc, int nvir,
                  int nfzc, int nfzv,
                  int nproc)
{
  distsize_t mem = 0;
  int nocc = ndocc + nsocc;
  int dim_ij = nocc*ni - (ni*(ni-1))/2;
  mem += nproc*sizeof(int);
  mem += (noso+nsocc-nfzc-nfzv)*sizeof(double);
  mem += nfuncmax*nfuncmax*nbasis*ni*sizeof(double);
  mem += nfuncmax*nfuncmax*nbasis*ni*sizeof(double);
  mem += (distsize_t)nbasis*a_number*dim_ij*sizeof(double);
  mem += nvir*a_number*sizeof(double);
  mem += nvir*nvir*sizeof(double);
  if (nsocc) {
    mem += nsocc*sizeof(double);
    mem += ndocc*nsocc*(nvir-nsocc)*sizeof(double);
    mem += ndocc*nsocc*(nvir-nsocc)*sizeof(double);
    }
  mem += sizeof(double*)*(nbasis);
  mem += sizeof(double)*((nocc+nvir)*nbasis);
  return mem;
}

void
MBPT2::compute_hsos_v1()
{
  int i, j;
  int s1, s2;
  int a, b;
  int isocc, asocc;   /* indices running over singly occupied orbitals */
  int nfuncmax = basis()->max_nfunction_in_shell();
  int nvir;
  int nocc=0;
  int ndocc=0,nsocc=0;
  int i_offset; 
  int npass, pass;
  int ni;             /* batch size */
  int nr, ns; 
  int R, S;
  int q, r, s;
  int bf3,bf4;
  int docc_index, socc_index, vir_index;
  int me;
  int nproc;
  int rest;
  int a_rest;
  int a_number;              /* number of a-values processed by each node */
  int a_offset;
  int *a_vector;           /* each node's # of iajb integrals for one i,j */
  int compute_index;
  int tmp_index;
  int dim_ij;
  int nshell;
  double *evals_open;    /* reordered scf eigenvalues                      */
  double *trans_int1;    /* partially transformed integrals                */
  double *trans_int2;    /* partially transformed integrals                */
  double *trans_int3;    /* partially transformed integrals                */
  double *trans_int4_node;/* each node's subset of fully transf. integrals */
  double *trans_int4;    /* fully transformed integrals                    */
  double *mo_int_do_so_vir=0;/*mo integral (is|sa); i:d.o.,s:s.o.,a:vir     */
  double *mo_int_tmp=0;  /* scratch array used in global summations        */
  double *socc_sum=0;    /* sum of 2-el integrals involving only s.o.'s    */
  double *iqrs;
  double *iars_ptr, *iajs_ptr, *iajr_ptr;
  double iajr;
  double iars;
  double *iajb;
  double *c_qa;
  double *c_rb, *c_rj, *c_sj;
  double delta_ijab;
  double delta;
  double contrib1, contrib2;
  double ecorr_opt2=0,ecorr_opt1=0;
  double ecorr_zapt2;
  double ecorr_opt2_contrib=0, ecorr_zapt2_contrib=0;
  double escf;
  double eopt2,eopt1,ezapt2;
  double tol;     /* log2 of the erep tolerance (erep < 2^tol => discard) */
  int ithread;

  me = msg_->me();
  
  ExEnv::out0() << indent << "Just entered OPT2 program (opt2_v1)" << endl;

  tol = (int) (-10.0/log10(2.0));  /* discard ereps smaller than 10^-10 */

  nproc = msg_->n();
  ExEnv::out0() << indent << "nproc = " << nproc << endl;

  ndocc = nsocc = 0;
  const double epsilon = 1.0e-4;
  for (i=0; in(); i++) {
    if      (reference_->occupation(i) >= 2.0 - epsilon) ndocc++;
    else if (reference_->occupation(i) >= 1.0 - epsilon) nsocc++;
    }

  /* do a few preliminary tests to make sure the desired calculation *
   * can be done (and appears to be meaningful!)                     */

  if (ndocc == 0 && nsocc == 0) {
    ExEnv::err0() << "There are no occupied orbitals; program exiting" << endl;
    abort();
    }

  if (nfzc > ndocc) {
    ExEnv::err0()
         << "The number of frozen core orbitals exceeds the number" << endl
         << "of doubly occupied orbitals; program exiting" << endl;
    abort();
    }

  if (nfzv > noso - ndocc - nsocc) {
    ExEnv::err0()
         << "The number of frozen virtual orbitals exceeds the number" << endl
         << "of unoccupied orbitals; program exiting" << endl;
    abort();
    }

  ndocc = ndocc - nfzc;
  /* nvir = # of unocc. orb. + # of s.o. orb. - # of frozen virt. orb. */
  nvir  = noso - ndocc - nfzc - nfzv; 
  /* nocc = # of d.o. orb. + # of s.o. orb - # of frozen d.o. orb. */
  nocc  = ndocc + nsocc;


  /* compute number of a-values (a_number) processed by each node */

  a_number = nvir/nproc; 
  a_rest = nvir%nproc;
  if (me < a_rest) a_number++;

  if (me == 0 && a_number < nsocc) { 
    ExEnv::err0() << "not enough memory allocated" << endl;
    /* must have all socc's on node 0 for computation of socc_sum*/
    abort();
    }

  if (me < a_rest) a_offset = me*a_number; /* a_offset for each node */
  else a_offset = a_rest*(a_number + 1) + (me - a_rest)*a_number;

  /* fill in elements of a_vector for gcollect */

  a_vector = (int*) malloc(nproc*sizeof(int));
  if (!a_vector) {
    ExEnv::errn() << "could not allocate storage for a_vector" << endl;
    abort();
    }
  for (i=0; i= all other a_numbers) and broadcast ni afterwords        */

  nshell = basis()->nshell();
  size_t memused = 0;
  ni = 0;
  for (i=1; i<=nocc-restart_orbital_v1_; i++) {
    distsize_t tmpmem = compute_v1_memory(i,
                                          nfuncmax, nbasis, noso,
                                          a_number, nshell,
                                          ndocc, nsocc, nvir,
                                          nfzc, nfzv, nproc);
    if (tmpmem > mem_alloc) break;
    ni = i;
    memused = distsize_to_size(tmpmem);
    }

  size_t mem_remaining = mem_alloc - memused;

  /* set ni equal to the smallest batch size for any node */
  msg_->min(ni);
  msg_->bcast(ni);

  ExEnv::out0() << indent
       << "Memory available per node:      " << mem_alloc << " Bytes"
       << endl;
  ExEnv::out0() << indent
       << "Total memory used per node:     " << memused << " Bytes"
       << endl;
  ExEnv::out0() << indent
       << "Memory required for one pass:   "
       << compute_v1_memory(nocc-restart_orbital_v1_,
                            nfuncmax, nbasis, noso, a_number, nshell,
                            ndocc, nsocc, nvir, nfzc, nfzv, nproc)
       << " Bytes"
       << endl;
  ExEnv::out0() << indent
       << "Minimum memory required:        "
       << compute_v1_memory(1,
                            nfuncmax, nbasis, noso, a_number, nshell,
                            ndocc, nsocc, nvir, nfzc, nfzv, nproc)
       << " Bytes"
       << endl;
  ExEnv::out0() << indent
       << "Batch size:                     " << ni
       << endl;

  if (ni < nsocc) {
    ExEnv::out0() << indent << "Not enough memory allocated to handle"
         << " SOCC orbs in first pass" << endl;
    abort();
    }

  if (ni < 1) {
    ExEnv::out0() << indent << "Not enough memory allocated" << endl;
    abort();
    }

  rest = (nocc-restart_orbital_v1_)%ni;
  npass = (nocc - restart_orbital_v1_ - rest)/ni + 1;
  if (rest == 0) npass--;

  if (me == 0) {
    ExEnv::out0() << indent << " npass  rest  nbasis  nshell  nfuncmax"
         << "  ndocc  nsocc  nvir  nfzc  nfzv" << endl;
    ExEnv::out0() << indent << scprintf("   %-4i   %-3i   %-5i   %-4i     %-3i"
                     "     %-3i     %-3i   %-3i    %-3i   %-3i",
                     npass,rest,nbasis,nshell,nfuncmax,ndocc,nsocc,nvir,nfzc,nfzv)
         << endl;
    }

  /* the scf vector might be distributed between the nodes, but for OPT2 *
   * each node needs its own copy of the vector;                         *
   * therefore, put a copy of the scf vector on each node;               * 
   * while doing this, duplicate columns corresponding to singly         *
   * occupied orbitals and order columns as [socc docc socc unocc]       */
  /* also rearrange scf eigenvalues as [socc docc socc unocc]            *
   * want socc first to get the socc's in the first batch                *
   * (need socc's to compute energy denominators - see                   *
   * socc_sum comment below)                                             */

  evals_open = (double*) malloc((noso+nsocc-nfzc-nfzv)*sizeof(double));
  if (!evals_open) {
    ExEnv::errn() << "could not allocate storage for evals_open" << endl;
    abort();
    }

  RefDiagSCMatrix occ;
  RefDiagSCMatrix evals;
  RefSCMatrix Scf_Vec;
  eigen(evals, Scf_Vec, occ);

  if (debug_>0) ExEnv::out0() << indent << "eigvenvectors computed" << endl;
  if (debug_>1) evals.print("eigenvalues");
  if (debug_>2) Scf_Vec.print("eigenvectors");

  double *scf_vectort_dat = new double[noso*nbasis];
  Scf_Vec->convert(scf_vectort_dat);

  double** scf_vectort = new double*[nocc + nvir];

  int idoc = 0, ivir = 0, isoc = 0;
  for (i=nfzc; i= 2.0 - epsilon) {
      evals_open[idoc+nsocc] = evals(i);
      scf_vectort[idoc+nsocc] = &scf_vectort_dat[i*nbasis];
      idoc++;
      }
    else if (occ(i) >= 1.0 - epsilon) {
      evals_open[isoc] = evals(i);
      scf_vectort[isoc] = &scf_vectort_dat[i*nbasis];
      evals_open[isoc+nocc] = evals(i);
      scf_vectort[isoc+nocc] = &scf_vectort_dat[i*nbasis];
      isoc++;
      }
    else {
      if (ivir < nvir) {
        evals_open[ivir+nocc+nsocc] = evals(i);
        scf_vectort[ivir+nocc+nsocc] = &scf_vectort_dat[i*nbasis];
        }
      ivir++;
      }
    }

  // need the transpose of the vector
  if (debug_>0) ExEnv::out0() << indent << "allocating scf_vector" << endl;
  double **scf_vector = new double*[nbasis];
  double *scf_vector_dat = new double[(nocc+nvir)*nbasis];
  for (i=0; i2) {
    ExEnv::out0() << indent << "Final eigenvalues and vectors" << endl;
    for (i=0; i0) ExEnv::out0() << indent << "allocating intermediates" << endl;
  dim_ij = nocc*ni - ni*(ni-1)/2;

  trans_int1 = (double*) malloc(nfuncmax*nfuncmax*nbasis*ni*sizeof(double));
  trans_int2 = (double*) malloc(nfuncmax*nfuncmax*nbasis*ni*sizeof(double));
  trans_int3 = (double*) malloc(nbasis*a_number*dim_ij*sizeof(double));
  trans_int4_node= (double*) malloc(nvir*a_number*sizeof(double));
  trans_int4 = (double*) malloc(nvir*nvir*sizeof(double));
  if (!(trans_int1 && trans_int2
        && (!a_number || trans_int3)
        && (!a_number || trans_int4_node) && trans_int4)){
    ExEnv::errn() << "could not allocate storage for integral arrays" << endl;
    abort();
    }
  if (nsocc) socc_sum  = (double*) malloc(nsocc*sizeof(double));
  if (nsocc) mo_int_do_so_vir = 
                   (double*) malloc(ndocc*nsocc*(nvir-nsocc)*sizeof(double));
  if (nsocc) mo_int_tmp = 
                   (double*) malloc(ndocc*nsocc*(nvir-nsocc)*sizeof(double));

  if (nsocc) bzerofast(mo_int_do_so_vir,ndocc*nsocc*(nvir-nsocc));

  // create the integrals object
  if (debug_>0) ExEnv::out0() << indent << "allocating integrals" << endl;
  integral()->set_storage(mem_remaining);
  Ref *tbint = new Ref[thr_->nthread()];
  for (ithread=0; ithreadnthread(); ithread++) {
      tbint[ithread] = integral()->electron_repulsion();
    }

  // set up the thread objects
  Ref lock = thr_->new_lock();
  HSOSV1Erep1Qtr** e1thread = new HSOSV1Erep1Qtr*[thr_->nthread()];
  for (ithread=0; ithreadnthread(); ithread++) {
      e1thread[ithread] = new HSOSV1Erep1Qtr(ithread, thr_->nthread(), me, nproc,
                                             lock, basis(), tbint[ithread], ni,
                                             scf_vector, tol, debug_);
    }
  
  if (debug_>0) ExEnv::out0() << indent << "beginning passes" << endl;

/**************************************************************************
*    begin opt2 loops                                                     *
***************************************************************************/

  int work = ((nshell*(nshell+1))/2);
  int print_interval = work/100;
  if (print_interval == 0) print_interval = 1;
  if (work == 0) work = 1;

  for (pass=0; passnshell(); R++) {
      nr = basis()->shell(R).nfunction();

      for (S = 0; S <= R; S++) {
        ns = basis()->shell(S).nfunction();
        tim_enter("bzerofast trans_int1");
        bzerofast(trans_int1,nfuncmax*nfuncmax*nbasis*ni);
        tim_exit("bzerofast trans_int1");

        if (debug_ && (print_index++)%print_interval == 0) {
          lock->lock();
          ExEnv::outn() << scprintf("%d: (PQ|%d %d) %d%%",
                           me,R,S,(100*print_index)/work)
               << endl;
          lock->unlock();
          }

        tim_enter("PQ loop");

        for (ithread=0; ithreadnthread(); ithread++) {
          e1thread[ithread]->set_data(R,nr,S,ns,ni,i_offset);
          thr_->add_thread(ithread,e1thread[ithread]);
          }
        thr_->start_threads();
        thr_->wait_threads();
        for (ithread=0; ithreadnthread(); ithread++) {
          e1thread[ithread]->accum_buffer(trans_int1);
          }

        tim_exit("PQ loop");

        tim_enter("sum int");
        msg_->sum(trans_int1,nr*ns*nbasis*ni,trans_int2);
        tim_exit("sum int");

        /* begin second quarter transformation */

        tim_enter("bzerofast trans_int2");
        bzerofast(trans_int2,nfuncmax*nfuncmax*nbasis*ni);
        tim_exit("bzerofast trans_int2");

        tim_enter("2. quart. tr.");

        for (bf3 = 0; bf3 < nr; bf3++) {

          for (bf4 = 0; bf4 < ns; bf4++) {
            if (R == S && bf4 > bf3) continue;

            for (q = 0; q < nbasis; q++) {
              c_qa = &scf_vector[q][nocc + a_offset];
              iqrs = &trans_int1[((bf4*nr + bf3)*nbasis + q)*ni];
              iars_ptr = &trans_int2[((bf4*nr + bf3)*a_number)*ni];

              for (a = 0; a < a_number; a++) {

                for (i=ni; i; i--) {
                  *iars_ptr++ += *c_qa * *iqrs++;
                  }

                iqrs -= ni;
                c_qa++;
                }
              }
            }
          }
        tim_exit("2. quart. tr.");

        /* begin third quarter transformation */
        tim_enter("3. quart. tr.");


        for (bf3 = 0; bf3shell_to_function(R) + bf3;

          for (bf4 = 0; bf4 <= (R == S ? bf3:(ns-1)); bf4++) {
            s = basis()->shell_to_function(S) + bf4;

            for (i=0; ibcast(socc_sum,nsocc);
    tim_exit("bcast0 socc_sum");

    tim_exit("4. quart. tr.");

    /* now we have all the sums of integrals involving s.o.'s (socc_sum);   *
     * begin fourth quarter transformation for all integrals (including     *
     * integrals with only s.o. indices); use restriction j <= (i_offset+i) *
     * to save flops                                                        */

    compute_index = 0;

    for (i=0; icollect(trans_int4_node,a_vector,trans_int4);
        tim_exit("collect");


        /* we now have the fully transformed integrals (ia|jb)      *
         * for one i, one j (j <= i_offset+i), and all a and b;     *
         * compute contribution to the OPT1 and OPT2 correlation    *
         * energies; use restriction b <= a to save flops           */

        tim_enter("compute ecorr");

        for (a=0; a= nsocc && (i_offset+i) < nocc) 
                        + (j >= nsocc && j < nocc);
            socc_index = ((i_offset+i)= nsocc) + (b >= nsocc);

            if (socc_index >= 3) continue; /* skip to next b value */
 
            delta_ijab = evals_open[i_offset+i] + evals_open[j] 
                       - evals_open[nocc+a] - evals_open[nocc+b];
            
            /* determine integral type and compute energy contribution */
            if (docc_index == 2 && vir_index == 2) {
              if (i_offset+i == j && a == b) {
                contrib1 = trans_int4[a*nvir + b]*trans_int4[a*nvir + b];
                ecorr_opt2 += contrib1/delta_ijab;
                ecorr_opt1 += contrib1/delta_ijab;
                }
              else if (i_offset+i == j || a == b) {
                contrib1 = trans_int4[a*nvir + b]*trans_int4[a*nvir + b];
                ecorr_opt2 += 2*contrib1/delta_ijab;
                ecorr_opt1 += 2*contrib1/delta_ijab;
                }
              else {
                contrib1 = trans_int4[a*nvir + b];
                contrib2 = trans_int4[b*nvir + a];
                ecorr_opt2 += 4*(contrib1*contrib1 + contrib2*contrib2
                             - contrib1*contrib2)/delta_ijab;
                ecorr_opt1 += 4*(contrib1*contrib1 + contrib2*contrib2
                             - contrib1*contrib2)/delta_ijab;
                }
              }
            else if (docc_index == 2 && socc_index == 2) {
              contrib1 = (trans_int4[a*nvir + b] - trans_int4[b*nvir + a])*
                         (trans_int4[a*nvir + b] - trans_int4[b*nvir + a]);
              ecorr_opt2 += contrib1/
                           (delta_ijab - 0.5*(socc_sum[a]+socc_sum[b]));
              ecorr_opt1 += contrib1/delta_ijab;
              }
            else if (socc_index == 2 && vir_index == 2) {
              contrib1 = (trans_int4[a*nvir + b] - trans_int4[b*nvir + a])*
                         (trans_int4[a*nvir + b] - trans_int4[b*nvir + a]);
              ecorr_opt2 += contrib1/
                          (delta_ijab - 0.5*(socc_sum[i_offset+i]+socc_sum[j]));
              ecorr_opt1 += contrib1/delta_ijab;
              }
            else if (docc_index == 2 && socc_index == 1 && vir_index == 1) {
              if (i_offset+i == j) {
                contrib1 = trans_int4[a*nvir + b]*trans_int4[a*nvir + b];
                ecorr_opt2 += contrib1/(delta_ijab - 0.5*socc_sum[b]);
                ecorr_opt1 += contrib1/delta_ijab;
                }
              else {
                contrib1 = trans_int4[a*nvir + b];
                contrib2 = trans_int4[b*nvir + a];
                ecorr_opt2 += 2*(contrib1*contrib1 + contrib2*contrib2 
                            - contrib1*contrib2)/(delta_ijab - 0.5*socc_sum[b]);
                ecorr_opt1 += 2*(contrib1*contrib1 + contrib2*contrib2 
                             - contrib1*contrib2)/delta_ijab;
                }
              }
            else if (docc_index == 1 && socc_index == 2 && vir_index == 1) {
              contrib1 = trans_int4[b*nvir+a]*trans_int4[b*nvir+a];
              if (j == b) {
                /* to compute the total energy contribution from an integral  *
                 * of the type (is1|s1a) (i=d.o., s1=s.o., a=unocc.), we need *
                 * the (is|sa) integrals for all s=s.o.; these integrals are  *
                 * therefore stored here in the array mo_int_do_so_vir, and   *
                 * the energy contribution is computed after exiting the loop *
                 * over i-batches (pass)                                      */
                mo_int_do_so_vir[a-nsocc + (nvir-nsocc)*
                                (i_offset+i-nsocc + ndocc*b)] =
                                trans_int4[b*nvir + a];
                ecorr_opt2_contrib += 1.5*contrib1/delta_ijab;
                ecorr_opt1         += 1.5*contrib1/delta_ijab;
                ecorr_zapt2_contrib += contrib1/
                               (delta_ijab - 0.5*(socc_sum[j]+socc_sum[b]))
                            + 0.5*contrib1/delta_ijab;
                }
              else {
                ecorr_opt2 += contrib1/
                             (delta_ijab - 0.5*(socc_sum[j] + socc_sum[b]));
                ecorr_opt1 += contrib1/delta_ijab;
                }
              }
            else if (docc_index == 1 && socc_index == 1 && vir_index == 2) {
              if (a == b) {
                contrib1 = trans_int4[a*nvir + b]*trans_int4[a*nvir + b];
                ecorr_opt2 += contrib1/(delta_ijab - 0.5*socc_sum[j]);
                ecorr_opt1 += contrib1/delta_ijab;
                }
              else {
                contrib1 = trans_int4[a*nvir + b];
                contrib2 = trans_int4[b*nvir + a];
                ecorr_opt2 += 2*(contrib1*contrib1 + contrib2*contrib2
                            - contrib1*contrib2)/(delta_ijab - 0.5*socc_sum[j]);
                ecorr_opt1 += 2*(contrib1*contrib1 + contrib2*contrib2
                             - contrib1*contrib2)/delta_ijab;
                }
              }
            }   /* exit b loop */
          }     /* exit a loop */
        tim_exit("compute ecorr");
        }       /* exit j loop */
      }         /* exit i loop */

    if (nsocc == 0 && npass > 1 && pass < npass - 1) {
      double passe = ecorr_opt2;
      msg_->sum(passe);
      ExEnv::out0() << indent
           << "Partial correlation energy for pass " << pass << ":" << endl;
      ExEnv::out0() << indent
           << scprintf("  restart_ecorr   = %18.14f", passe)
           << endl;
      ExEnv::out0() << indent
           << scprintf("  restart_orbital_v1 = %d", ((pass+1) * ni))
           << endl;
      }
    }           /* exit loop over i-batches (pass) */

  // don't need the AO integrals and threads anymore
  double aoint_computed = 0.0;
  for (i=0; inthread(); i++) {
      tbint[i] = 0;
      aoint_computed += e1thread[i]->aoint_computed();
      delete e1thread[i];
    }
  delete[] e1thread;
  delete[] tbint;

  /* compute contribution from excitations of the type is1 -> s1a where   *
   * i=d.o., s1=s.o. and a=unocc; single excitations of the type i -> a,  *
   * where i and a have the same spin, contribute to this term;           *
   * (Brillouin's theorem not satisfied for ROHF wave functions);         */

  tim_enter("compute ecorr");

  if (nsocc > 0) {
    tim_enter("sum mo_int_do_so_vir");
    msg_->sum(mo_int_do_so_vir,ndocc*nsocc*(nvir-nsocc),mo_int_tmp);
    tim_exit("sum mo_int_do_so_vir");
    }

  /* add extra contribution for triplet and higher spin multiplicities *
   * contribution = sum over s1 and s2sum(ecorr_opt1);
  msg_->sum(ecorr_opt2);
  msg_->sum(ecorr_zapt2);
  msg_->sum(aoint_computed);

  if (restart_orbital_v1_) {
    ecorr_opt1 += restart_ecorr_;
    ecorr_opt2 += restart_ecorr_;
    ecorr_zapt2 += restart_ecorr_;
    }

  escf = reference_->energy();
  hf_energy_ = escf;

  if (me == 0) {
    eopt2 = escf + ecorr_opt2;
    eopt1 = escf + ecorr_opt1;
    ezapt2 = escf + ecorr_zapt2;

    /* print out various energies etc.*/

    ExEnv::out0() << indent
         << "Number of shell quartets for which AO integrals would" << endl
         << indent
         << "have been computed without bounds checking: "
         << npass*nshell*nshell*(nshell+1)*(nshell+1)/4 << endl;
    ExEnv::out0() << indent
         << "Number of shell quartets for which AO integrals" << endl
         << indent << "were computed: " << aoint_computed << endl;
    ExEnv::out0() << indent
         << scprintf("ROHF energy [au]:                  %17.12lf\n", escf);
    ExEnv::out0() << indent
         << scprintf("OPT1 energy [au]:                  %17.12lf\n", eopt1);
    ExEnv::out0() << indent
         << scprintf("OPT2 second order correction [au]: %17.12lf\n", ecorr_opt2);
    ExEnv::out0() << indent
         << scprintf("OPT2 energy [au]:                  %17.12lf\n", eopt2);
    ExEnv::out0() << indent
         << scprintf("ZAPT2 correlation energy [au]:     %17.12lf\n", ecorr_zapt2);
    ExEnv::out0() << indent
         << scprintf("ZAPT2 energy [au]:                 %17.12lf\n", ezapt2);
    }
  msg_->bcast(eopt1);
  msg_->bcast(eopt2);
  msg_->bcast(ezapt2);

  if (method_ && !strcmp(method_,"opt1")) {
    set_energy(eopt1);
    set_actual_value_accuracy(reference_->actual_value_accuracy()
                              *ref_to_mp2_acc);
    }
  else if (method_ && !strcmp(method_,"opt2")) {
    set_energy(eopt2);
    set_actual_value_accuracy(reference_->actual_value_accuracy()
                              *ref_to_mp2_acc);
    }
  else if (method_ && nsocc == 0 && !strcmp(method_,"mp")) {
    set_energy(ezapt2);
    set_actual_value_accuracy(reference_->actual_value_accuracy()
                              *ref_to_mp2_acc);
    }
  else {
    if (!(!method_ || !strcmp(method_,"zapt"))) {
      ExEnv::out0() << indent
           << "MBPT2: bad method: " << method_ << ", using zapt" << endl;
      }
    set_energy(ezapt2);
    set_actual_value_accuracy(reference_->actual_value_accuracy()
                              *ref_to_mp2_acc);
    }

  free(trans_int1);
  free(trans_int2);
  free(trans_int3);
  free(trans_int4_node);
  free(trans_int4);
  free(a_vector);
  if (nsocc) free(socc_sum);
  if (nsocc) free(mo_int_do_so_vir);
  if (nsocc) free(mo_int_tmp);
  free(evals_open);

  delete[] scf_vector;
  delete[] scf_vector_dat;
  }

////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbpt/hsosv1e1.cc����������������������������������������������������0000644�0013352�0000144�00000012026�07452522322�020727� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// hsosv1e1.cc
// based on: csgrade12.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Ida Nielsen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 
#include 
#include 

using namespace sc;

#define PRINT1Q 0

HSOSV1Erep1Qtr::HSOSV1Erep1Qtr(int mythread_a, int nthread_a,
                               int me_a, int nproc_a,
                               const Ref &lock_a,
                               const Ref &basis_a,
                               const Ref &tbint_a,
                               int ni_a, double **scf_vector_a,
                               double tol_a, int debug_a)
{
  mythread = mythread_a;
  nthread = nthread_a;
  me = me_a;
  nproc = nproc_a;
  lock = lock_a;
  basis = basis_a;
  tbint = tbint_a;
  ni = ni_a;
  scf_vector = scf_vector_a;
  tol = tol_a;
  debug = debug_a;

  nbasis = basis->nbasis();
  nfuncmax = basis->max_nfunction_in_shell();
  nshell = basis->nshell();

  aoint_computed_ = 0;

  trans_int1 = new double[nfuncmax*nfuncmax*nbasis*ni];

  timer = new RegionTimer();
}

HSOSV1Erep1Qtr::~HSOSV1Erep1Qtr()
{
  delete[] trans_int1;
}

void
HSOSV1Erep1Qtr::accum_buffer(double *buffer)
{
  int n = nr*ns*nbasis*ni;
  for (int i=0; ienter("bzerofast trans_int1");
  bzerofast(trans_int1,nfuncmax*nfuncmax*nbasis*ni);
  timer->exit("bzerofast trans_int1");

  const double *intbuf = tbint->buffer();

  int shell_index = 0;
  int thindex = 0;

  for (P = 0; P < basis->nshell(); P++) {
    int np = basis->shell(P).nfunction();

    for (Q = 0; Q <= P; Q++) {
      shell_index++;
      if (shell_index%nproc != me) continue; 
      if (thindex++%nthread != mythread) continue;

      if (tbint->log2_shell_bound(P,Q,R,S) < tol) {
        continue;                           /* skip ereps less than tol */
        }

      aoint_computed_++;

      int nq = basis->shell(Q).nfunction();

      timer->enter("erep");
      tbint->compute_shell(P,Q,R,S);
      timer->exit("erep");

      timer->enter("1. quart. tr."); 

      int index = 0;

      for (bf1 = 0; bf1 < np; bf1++) {
        p = basis->shell_to_function(P) + bf1;
 
        for (bf2 = 0; bf2 < nq; bf2++) {
          q = basis->shell_to_function(Q) + bf2;
          if (q > p) {
            /* if q > p: want to skip the loops over bf3-4  */
            /* and larger bf2 values, so increment bf1 by 1 */
            /* ("break") and adjust the value of index      */
            index = (bf1 + 1) * nq * nr * ns;
            break;
            }

          for (bf3 = 0; bf3 < nr; bf3++) {

            for (bf4 = 0; bf4 < ns; bf4++,index++) {
              if (R==S && bf4>bf3) {
                index = ((bf1*nq + bf2)*nr + (bf3+1))*ns;
                break; 
                }

              if (fabs(intbuf[index])>1.0e-15) {
                double pqrs = intbuf[index];

                double *iqrs = &trans_int1[((bf4*nr + bf3)*nbasis + q)*ni];
                double *iprs = &trans_int1[((bf4*nr + bf3)*nbasis + p)*ni];
                    
                if (p == q) pqrs *= 0.5;

                int col_index = i_offset;
                c_pi = &scf_vector[p][col_index];
                c_qi = &scf_vector[q][col_index];

                for (i=ni; i; i--) {
                  *iqrs++ += pqrs * *c_pi++;
                  *iprs++ += pqrs * *c_qi++;
                  }
                }
              }   /* exit bf4 loop */
            }     /* exit bf3 loop */
          }       /* exit bf2 loop */
        }         /* exit bf1 loop */
      timer->exit("1. quart. tr.");
      }           /* exit Q loop */
    }             /* exit P loop */
}

////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbpt/hsosv1e1.h�����������������������������������������������������0000644�0013352�0000144�00000004615�07452522322�020576� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// hsosv1e1.h
// based on csgrade12.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Ida Nielsen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_mbpt_hsosv1e1_h
#define _chemistry_qc_mbpt_hsosv1e1_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 
#include 
#include 

namespace sc {

class HSOSV1Erep1Qtr: public Thread {
  private:
    int mythread;
    int nthread;
    int me;
    int nproc;
    Ref timer;
    Ref lock;
    Ref basis;
    Ref tbint;
    int ni,i_offset;
    double **scf_vector;
    double tol;
    int debug;

    double *trans_int1;
    double aoint_computed_;
    int nfuncmax;
    int nbasis;
    int nshell;

    int R,S,nr,ns;
  public:
    HSOSV1Erep1Qtr(int mythread_a, int nthread_a,
                   int me_a, int nproc_a,
                   const Ref &lock_a,
                   const Ref &basis_a,
                   const Ref &tbint_a,
                   int ni_a, double **scf_vector_a,
                   double tol_a, int debug_a);
    ~HSOSV1Erep1Qtr();

    void run();

    void accum_buffer(double *buffer);
    void set_data(int R_a,int nr_a,int S_a,int ns_a,int ni_a, int ioffset_a);
    double aoint_computed() { return aoint_computed_; }
};

}

#endif

// //////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
�������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbpt/hsosv2.cc������������������������������������������������������0000644�0013352�0000144�00000101102�07452522322�020474� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// hsosv2.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Ida Nielsen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

static void iqs(int *item,int *index,int left,int right);
static void iquicksort(int *item,int *index,int n);

void
MBPT2::compute_hsos_v2()
{
  int i, j, k;
  int s1, s2;
  int a, b;
  int isocc, asocc;   /* indices running over singly occupied orbitals */
  int nfuncmax = basis()->max_nfunction_in_shell();
  int nvir;
  int nshell;
  int nocc=0,ndocc=0,nsocc=0;
  int i_offset; 
  int npass, pass;
  int ni;
  int np, nq, nr, ns; 
  int P, Q, R, S;
  int p, q, r, s;
  int bf1, bf2, bf3, bf4;
  int index;
  int compute_index;
  int col_index;
  int tmp_index;
  int dim_ij;
  int docc_index, socc_index, vir_index;
  int me;
  int nproc;
  int rest;
  int r_offset;
  int sum;
  int min;
  int iproc;
  int nRshell;
  int imyshell;
  int *myshells;       /* the R indices processed by node me */
  int *shellsize;      /* size of each shell                 */
  int *sorted_shells;  /* sorted shell indices: large shells->small shells */
  int *nbf;            /* number of basis functions processed by each node */
  int *proc;           /* element k: processor which will process shell k  */
  int aoint_computed = 0; 
  double *evals_open;    /* reordered scf eigenvalues                      */
  const double *intbuf;  /* 2-electron AO integral buffer                  */
  double *trans_int1;    /* partially transformed integrals                */
  double *trans_int2;    /* partially transformed integrals                */
  double *trans_int3;    /* partially transformed integrals                */
  double *trans_int4;    /* fully transformed integrals                    */
  double *trans_int4_tmp; /* scratch array                                 */ 
  double *mo_int_do_so_vir=0;/*mo integral (is|sa); i:d.o.,s:s.o.,a:vir     */
  double *mo_int_tmp=0;  /* scratch array used in global summations        */
  double *socc_sum=0;    /* sum of 2-el integrals involving only s.o.'s    */
  double *socc_sum_tmp=0;/* scratch array                                  */ 
  double *iqrs, *iprs;
  double *iars_ptr;
  double iars;
  double iajr;
  double *iajr_ptr;
  double *iajb;
  double pqrs;
  double *c_qa;
  double *c_rb, *c_pi, *c_qi, *c_sj;
  double delta_ijab;
  double delta;
  double contrib1, contrib2;
  double ecorr_opt2=0,ecorr_opt1=0;
  double ecorr_zapt2;
  double ecorr_opt2_contrib=0, ecorr_zapt2_contrib=0;
  double escf;
  double eopt2,eopt1,ezapt2;
  double tol;          /* log2 of the erep tolerance (erep < 2^tol => discard) */

  me = msg_->me();

  ExEnv::out0() << indent << "Just entered OPT2 program (opt2_v2)" << endl;

  tol = (int) (-10.0/log10(2.0));  /* discard ereps smaller than 10^-10 */

  nproc = msg_->n();

  ndocc = nsocc = 0;
  const double epsilon = 1.0e-4;
  for (i=0; in(); i++) {
    if      (reference_->occupation(i) >= 2.0 - epsilon) ndocc++;
    else if (reference_->occupation(i) >= 1.0 - epsilon) nsocc++;
    }

  /* do a few preliminary tests to make sure the desired calculation *
   * can be done (and appears to be meaningful!)                     */

  if (ndocc == 0 && nsocc == 0) {
    ExEnv::err0() << "There are no occupied orbitals; program exiting" << endl;
    abort();
    }

  if (nfzc > ndocc) {
    ExEnv::err0()
         << "The number of frozen core orbitals exceeds the number" << endl
         << "of doubly occupied orbitals; program exiting" << endl;
    abort();
    }

  if (nfzv > noso - ndocc - nsocc) {
    ExEnv::err0()
         << "The number of frozen virtual orbitals exceeds the number" << endl
         << "of unoccupied orbitals; program exiting" << endl;
    abort();
    }

  ndocc = ndocc - nfzc;
  /* nvir = # of unocc. orb. + # of s.o. orb. - # of frozen virt. orb. */
  nvir  = noso - ndocc - nfzc - nfzv; 
  /* nocc = # of d.o. orb. + # of s.o. orb - # of frozen d.o. orb. */
  nocc  = ndocc + nsocc;
  nshell = basis()->nshell();

  /* allocate storage for some arrays used for keeping track of which R   *
   * indices are processed by each node                                   */
  shellsize = (int*) malloc(nshell*sizeof(int));
  sorted_shells = (int*) malloc(nshell*sizeof(int));
  nbf = (int*) malloc(nproc*sizeof(int));
  proc = (int*) malloc(nshell*sizeof(int));


  /******************************************************
  * Begin distributing R shells between nodes so each   *
  * node gets ca. the same number of r basis functions  *
  ******************************************************/

  /* compute size of each shell */
  for (i=0; ishell(i).nfunction();
    }

  /* do an index sort (large -> small) of shellsize to form sorted_shells */
  iquicksort(shellsize,sorted_shells,nshell);

  /* initialize nbf */
  for (i=0; i mem_alloc) break;
    ni = i;
    memused = distsize_to_size(tmpmem);
    }

  size_t mem_remaining = mem_alloc - memused;

  /* set ni equal to the smallest batch size for any node */
  msg_->min(ni);
  msg_->bcast(ni);

  int nbfmax = nbf[me];
  msg_->max(nbfmax);

  if (me == 0) {
    ExEnv::out0() << indent << " nproc  nbasis  nshell  nfuncmax"
                      "  ndocc  nsocc  nvir  nfzc  nfzv" << endl;
    ExEnv::out0() << indent << scprintf("  %-4i   %-5i    %-4i     %-3i"
                     "     %-3i    %-3i    %-3i    %-3i   %-3i\n",
            nproc,nbasis,nshell,nfuncmax,ndocc,nsocc,nvir,nfzc,nfzv);
    }


  ExEnv::out0() << indent
       << "Memory available per node:      " << mem_alloc << " Bytes"
       << endl;
  ExEnv::out0() << indent
       << "Total memory used per node:     " << memused << " Bytes"
       << endl;
  ExEnv::out0() << indent
       << "Memory required for one pass:   "
       << compute_v2_memory(nocc,
                            nfuncmax, nbfmax, nshell,
                            ndocc, nsocc, nvir, nproc)
       << " Bytes"
       << endl;
  ExEnv::out0() << indent
       << "Minimum memory required:        "
       << compute_v2_memory(1,
                            nfuncmax, nbfmax, nshell,
                            ndocc, nsocc, nvir, nproc)
       << " Bytes"
       << endl;
  ExEnv::out0() << indent
       << "Batch size:                     " << ni
       << endl;

  if (ni < nsocc) {
    ExEnv::err0() << "Not enough memory allocated" << endl;
    abort();
    }

  if (ni < 1) {     /* this applies only to a closed shell case */
    ExEnv::err0() << "Not enough memory allocated" << endl;
    abort();
    }

  if (nocc == ni) {
    npass = 1;
    rest = 0;
    }
  else {
    rest = nocc%ni;
    npass = (nocc - rest)/ni + 1;
    if (rest == 0) npass--;
    }

  ExEnv::out0() << indent
       << "npass = " << npass
       << " rest = " << rest
       << endl;

  /* the scf vector might be distributed between the nodes, but for OPT2 *
   * each node needs its own copy of the vector;                         *
   * therefore, put a copy of the scf vector on each node;               * 
   * while doing this, duplicate columns corresponding to singly         *
   * occupied orbitals and order columns as [socc docc socc unocc]       */
  /* also rearrange scf eigenvalues as [socc docc socc unocc]            *
   * want socc first to get the socc's in the first batch                *
   * (need socc's to compute energy denominators - see                   *
   * socc_sum comment below)                                             */

  evals_open = (double*) malloc((noso+nsocc-nfzc-nfzv)*sizeof(double));

  RefDiagSCMatrix occ;
  RefDiagSCMatrix evals;
  RefSCMatrix Scf_Vec;
  eigen(evals, Scf_Vec, occ);

  if (debug_) {
    evals.print("eigenvalues");
    Scf_Vec.print("eigenvectors");
    }

  double *scf_vectort_dat = new double[nbasis*noso];
  Scf_Vec->convert(scf_vectort_dat);

  double** scf_vectort = new double*[nocc + nvir];

  int idoc = 0, ivir = 0, isoc = 0;
  for (i=nfzc; i= 2.0 - epsilon) {
      evals_open[idoc+nsocc] = evals(i);
      scf_vectort[idoc+nsocc] = &scf_vectort_dat[i*nbasis];
      idoc++;
      }
    else if (occ(i) >= 1.0 - epsilon) {
      evals_open[isoc] = evals(i);
      scf_vectort[isoc] = &scf_vectort_dat[i*nbasis];
      evals_open[isoc+nocc] = evals(i);
      scf_vectort[isoc+nocc] = &scf_vectort_dat[i*nbasis];
      isoc++;
      }
    else {
      if (ivir < nvir) {
        evals_open[ivir+nocc+nsocc] = evals(i);
        scf_vectort[ivir+nocc+nsocc] = &scf_vectort_dat[i*nbasis];
        }
      ivir++;
      }
    }
  // need the transpose of the vector
  double **scf_vector = new double*[nbasis];
  double *scf_vector_dat = new double[(nocc+nvir)*nbasis];
  for (i=0; iset_storage(mem_remaining);
  tbint_ = integral()->electron_repulsion();
  intbuf = tbint_->buffer();

/**************************************************************************
 *   begin opt2 loops                                                     *
 **************************************************************************/


  for (pass=0; passshell(R).nfunction();

      for (S = 0; S < nshell; S++) {
        ns = basis()->shell(S).nfunction();
        tim_enter("bzerofast trans_int1");
        bzerofast(trans_int1,nfuncmax*nfuncmax*nbasis*ni);
        tim_exit("bzerofast trans_int1");

        tim_enter("PQ loop");

        for (P = 0; P < nshell; P++) {
          np = basis()->shell(P).nfunction();

          for (Q = 0; Q <= P; Q++) {
            if (tbint_->log2_shell_bound(P,Q,R,S) < tol) {
              continue;                          /* skip ereps less than tol */
              }

            aoint_computed++;

            nq = basis()->shell(Q).nfunction();

            tim_enter("erep");
            tbint_->compute_shell(P,Q,R,S);
            tim_exit("erep");

            tim_enter("1. quart. tr.");

            index = 0;

            for (bf1 = 0; bf1 < np; bf1++) {
              p = basis()->shell_to_function(P) + bf1;
 
              for (bf2 = 0; bf2 < nq; bf2++) {
                q = basis()->shell_to_function(Q) + bf2;
                if (q > p) {
                  /* if q > p: want to skip the loops over bf3-4  */
                  /* and larger bf2 values, so increment bf1 by 1 */
                  /* ("break") and adjust the value of index      */
                  index = (bf1 + 1) * nq * nr * ns;
                  break;
                  }

                for (bf3 = 0; bf3 < nr; bf3++) {

                  for (bf4 = 0; bf4 < ns; bf4++,index++) {

                    if (fabs(intbuf[index]) > 1.0e-15) {
                      pqrs = intbuf[index];

                      iqrs = &trans_int1[((bf4*nr + bf3)*nbasis + q)*ni];
                      iprs = &trans_int1[((bf4*nr + bf3)*nbasis + p)*ni];
                    
                      if (p == q) pqrs *= 0.5;
                      col_index = i_offset;
                      c_pi = &scf_vector[p][col_index];
                      c_qi = &scf_vector[q][col_index];

                      for (i=ni; i; i--) {
                        *iqrs++ += pqrs * *c_pi++;
                        *iprs++ += pqrs * *c_qi++;
                        }
                      }
                    }   /* exit bf4 loop */
                  }     /* exit bf3 loop */
                }       /* exit bf2 loop */
              }         /* exit bf1 loop */
            tim_exit("1. quart. tr.");
            }           /* exit Q loop */
          }             /* exit P loop */
        tim_exit("PQ loop");

        /* begin second and third quarter transformations */

        for (bf3 = 0; bf3 < nr; bf3++) {
          r = r_offset + bf3;

          for (bf4 = 0; bf4 < ns; bf4++) {
            s = basis()->shell_to_function(S) + bf4;

            tim_enter("bzerofast trans_int2");
            bzerofast(trans_int2,nvir*ni);
            tim_exit("bzerofast trans_int2");

            tim_enter("2. quart. tr.");

            for (q = 0; q < nbasis; q++) {
              iars_ptr = trans_int2;
              iqrs = &trans_int1[((bf4*nr + bf3)*nbasis + q)*ni];
              c_qa = &scf_vector[q][nocc];

              for (a = 0; a < nvir; a++) {

                for (i=ni; i; i--) {
                  *iars_ptr++ += *c_qa * *iqrs++;
                  }

                iqrs -= ni;
                c_qa++;
                }
              }             /* exit q loop */
            tim_exit("2. quart. tr.");

            /* begin third quarter transformation */

            tim_enter("3. quart. tr.");

            for (i=0; ishell(myshells[i]).nfunction();
          while (sum <= index) {
            i++;
            sum += basis()->shell(myshells[i]).nfunction();
            }
          sum -= basis()->shell(myshells[i]).nfunction();
          r = basis()->shell_to_function(myshells[i]) + index - sum;

          for (asocc=0; asocc 0 *
       * since gop1 will fail if nsocc = 0)                           */
      if (nsocc > 0) {
        tim_enter("global sum socc_sum");
        msg_->sum(socc_sum,nsocc,socc_sum_tmp);
        tim_exit("global sum socc_sum");
        }

      } 

    /* now we have all the sums of integrals involving s.o.'s (socc_sum);   *
     * begin fourth quarter transformation for all integrals (including     *
     * integrals with only s.o. indices); use restriction j <= (i_offset+i) *
     * to save flops                                                        */

    compute_index = 0;

    for (i=0; ishell(myshells[k]).nfunction();
          while (sum <= index) {
            k++;
            sum += basis()->shell(myshells[k]).nfunction();
            }
          sum -= basis()->shell(myshells[k]).nfunction();
          r = basis()->shell_to_function(myshells[k]) + index - sum;

          for (a=0; asum(trans_int4,nvir*nvir,trans_int4_tmp);
        tim_exit("global sum trans_int4");

        /* we now have the fully transformed integrals (ia|jb)      *
         * for one i, one j (j <= i_offset+i), and all a and b;     *
         * compute contribution to the OPT1 and OPT2 correlation    *
         * energies; use restriction b <= a to save flops           */

        tim_enter("compute ecorr");

        for (a=0; a= nsocc && (i_offset+i) < nocc) 
                        + (j >= nsocc && j < nocc);
            socc_index = ((i_offset+i)= nsocc) + (b >= nsocc);

            if (socc_index >= 3) continue; /* skip to next b value */
 
            delta_ijab = evals_open[i_offset+i] + evals_open[j] 
                       - evals_open[nocc+a] - evals_open[nocc+b];
            
            /* determine integral type and compute energy contribution */
            if (docc_index == 2 && vir_index == 2) {
              if (i_offset+i == j && a == b) {
                contrib1 = trans_int4[a*nvir + b]*trans_int4[a*nvir + b];
                ecorr_opt2 += contrib1/delta_ijab;
                ecorr_opt1 += contrib1/delta_ijab;
                }
              else if (i_offset+i == j || a == b) {
                contrib1 = trans_int4[a*nvir + b]*trans_int4[a*nvir + b];
                ecorr_opt2 += 2*contrib1/delta_ijab;
                ecorr_opt1 += 2*contrib1/delta_ijab;
                }
              else {
                contrib1 = trans_int4[a*nvir + b];
                contrib2 = trans_int4[b*nvir + a];
                ecorr_opt2 += 4*(contrib1*contrib1 + contrib2*contrib2
                             - contrib1*contrib2)/delta_ijab;
                ecorr_opt1 += 4*(contrib1*contrib1 + contrib2*contrib2
                             - contrib1*contrib2)/delta_ijab;
                }
              }
            else if (docc_index == 2 && socc_index == 2) {
              contrib1 = (trans_int4[a*nvir + b] - trans_int4[b*nvir + a])*
                         (trans_int4[a*nvir + b] - trans_int4[b*nvir + a]);
              ecorr_opt2 += contrib1/
                           (delta_ijab - 0.5*(socc_sum[a]+socc_sum[b]));
              ecorr_opt1 += contrib1/delta_ijab;
              }
            else if (socc_index == 2 && vir_index == 2) {
              contrib1 = (trans_int4[a*nvir + b] - trans_int4[b*nvir + a])*
                         (trans_int4[a*nvir + b] - trans_int4[b*nvir + a]);
              ecorr_opt2 += contrib1/
                          (delta_ijab - 0.5*(socc_sum[i_offset+i]+socc_sum[j]));
              ecorr_opt1 += contrib1/delta_ijab;
              }
            else if (docc_index == 2 && socc_index == 1 && vir_index == 1) {
              if (i_offset+i == j) {
                contrib1 = trans_int4[a*nvir + b]*trans_int4[a*nvir + b];
                ecorr_opt2 += contrib1/(delta_ijab - 0.5*socc_sum[b]);
                ecorr_opt1 += contrib1/delta_ijab;
                }
              else {
                contrib1 = trans_int4[a*nvir + b];
                contrib2 = trans_int4[b*nvir + a];
                ecorr_opt2 += 2*(contrib1*contrib1 + contrib2*contrib2 
                            - contrib1*contrib2)/(delta_ijab - 0.5*socc_sum[b]);
                ecorr_opt1 += 2*(contrib1*contrib1 + contrib2*contrib2 
                             - contrib1*contrib2)/delta_ijab;
                }
              }
            else if (docc_index == 1 && socc_index == 2 && vir_index == 1) {
              contrib1 = trans_int4[b*nvir+a]*trans_int4[b*nvir+a];
              if (j == b) {
                /* to compute the energy contribution from an integral of the *
                 * type (is1|s1a) (i=d.o., s1=s.o., a=unocc.), we need the    *
                 * (is|sa) integrals for all s=s.o.; these integrals are      *
                 * therefore stored here in the array mo_int_do_so_vir, and   *
                 * the energy contribution is computed after exiting the loop *
                 * over i-batches (pass)                                      */
                mo_int_do_so_vir[a-nsocc + (nvir-nsocc)*
                                (i_offset+i-nsocc + ndocc*b)] =
                                trans_int4[b*nvir + a];
                ecorr_opt2_contrib += 1.5*contrib1/delta_ijab;
                ecorr_opt1         += 1.5*contrib1/delta_ijab;
                ecorr_zapt2_contrib += contrib1/
                                (delta_ijab - 0.5*(socc_sum[j]+socc_sum[b]))
                           + 0.5*contrib1/delta_ijab;
                }
              else {
                ecorr_opt2 += contrib1/
                             (delta_ijab - 0.5*(socc_sum[j] + socc_sum[b]));
                ecorr_opt1 += contrib1/delta_ijab;
                }
              }
            else if (docc_index == 1 && socc_index == 1 && vir_index == 2) {
              if (a == b) {
                contrib1 = trans_int4[a*nvir + b]*trans_int4[a*nvir + b];
                ecorr_opt2 += contrib1/(delta_ijab - 0.5*socc_sum[j]);
                ecorr_opt1 += contrib1/delta_ijab;
                }
              else {
                contrib1 = trans_int4[a*nvir + b];
                contrib2 = trans_int4[b*nvir + a];
                ecorr_opt2 += 2*(contrib1*contrib1 + contrib2*contrib2
                            - contrib1*contrib2)/(delta_ijab - 0.5*socc_sum[j]);
                ecorr_opt1 += 2*(contrib1*contrib1 + contrib2*contrib2
                             - contrib1*contrib2)/delta_ijab;
                }
              }
            }   /* exit b loop */
          }     /* exit a loop */
        tim_exit("compute ecorr");
        }       /* exit j loop */
      }         /* exit i loop */

    if (nsocc == 0 && npass > 1 && pass < npass - 1) {
      double passe = ecorr_opt2;
      msg_->sum(passe);
      ExEnv::out0() << indent
           << "Partial correlation energy for pass " << pass << ":" << endl;
      ExEnv::out0() << indent
           << scprintf("  restart_ecorr      = %14.10f", passe)
           << endl;
      ExEnv::out0() << indent
           << scprintf("  restart_orbital_v2 = %d", ((pass+1) * ni))
           << endl;
      }
    }           /* exit loop over i-batches (pass) */



  /* compute contribution from excitations of the type is1 -> s1a where   *
   * i=d.o., s1=s.o. and a=unocc; single excitations of the type i -> a,  *
   * where i and a have the same spin, contribute to this term;           *
   * (Brillouin's theorem not satisfied for ROHF wave functions);         *
   * do this only if nsocc > 0 since gop1 will fail otherwise             */

  tim_enter("compute ecorr");

  if (nsocc > 0) {
    tim_enter("global sum mo_int_do_so_vir");
    msg_->sum(mo_int_do_so_vir,ndocc*nsocc*(nvir-nsocc),mo_int_tmp);
    tim_exit("global sum mo_int_do_so_vir");
    }

  /* add extra contribution for triplet and higher spin multiplicities *
   * contribution = sum over s1 and s2sum(ecorr_opt1);
  msg_->sum(ecorr_opt2);
  msg_->sum(ecorr_zapt2);
  msg_->sum(aoint_computed);

  escf = reference_->energy();
  hf_energy_ = escf;

  if (me == 0) {
    eopt2 = escf + ecorr_opt2;
    eopt1 = escf + ecorr_opt1;
    ezapt2 = escf + ecorr_zapt2;

    /* print out various energies etc.*/

    ExEnv::out0() << indent
         << "Number of shell quartets for which AO integrals would" << endl
         << indent << "have been computed without bounds checking: "
         << npass*nshell*nshell*(nshell+1)*(nshell+1)/2 << endl;
    ExEnv::out0() << indent
         << "Number of shell quartets for which AO integrals" << endl
         << indent << "were computed: " << aoint_computed << endl;
            
    ExEnv::out0() << indent
         << scprintf("ROHF energy [au]:                  %17.12lf\n", escf);
    ExEnv::out0() << indent
         << scprintf("OPT1 energy [au]:                  %17.12lf\n", eopt1);
    ExEnv::out0() << indent
         << scprintf("OPT2 second order correction [au]: %17.12lf\n",
                     ecorr_opt2);
    ExEnv::out0() << indent
         << scprintf("OPT2 energy [au]:                  %17.12lf\n", eopt2);
    ExEnv::out0() << indent
         << scprintf("ZAPT2 correlation energy [au]:     %17.12lf\n",
                     ecorr_zapt2);
    ExEnv::out0() << indent
         << scprintf("ZAPT2 energy [au]:                 %17.12lf\n", ezapt2);
    ExEnv::out0().flush();
    }

  msg_->bcast(eopt1);
  msg_->bcast(eopt2);
  msg_->bcast(ezapt2);

  if (method_ && !strcmp(method_,"opt1")) {
    set_energy(eopt1);
    set_actual_value_accuracy(reference_->actual_value_accuracy()
                              *ref_to_mp2_acc);
    }
  else if (method_ && !strcmp(method_,"opt2")) {
    set_energy(eopt2);
    set_actual_value_accuracy(reference_->actual_value_accuracy()
                              *ref_to_mp2_acc);
    }
  else if (method_ && nsocc == 0 && !strcmp(method_,"mp")) {
    set_energy(ezapt2);
    set_actual_value_accuracy(reference_->actual_value_accuracy()
                              *ref_to_mp2_acc);
    }
  else {
    if (!(!method_ || !strcmp(method_,"zapt"))) {
      ExEnv::out0() << indent
           << "MBPT2: bad method: " << method_ << ", using zapt" << endl;
      }
    set_energy(ezapt2);
    set_actual_value_accuracy(reference_->actual_value_accuracy()
                              *ref_to_mp2_acc);
    }

  free(trans_int1);
  free(trans_int2);
  free(trans_int3);
  free(trans_int4);
  free(trans_int4_tmp);
  if (nsocc) free(socc_sum);
  if (nsocc) free(socc_sum_tmp);
  if (nsocc) free(mo_int_do_so_vir);
  if (nsocc) free(mo_int_tmp);
  free(evals_open);
  free(myshells);
  free(shellsize);
  free(sorted_shells);
  free(nbf);
  free(proc);

  delete[] scf_vector;
  delete[] scf_vector_dat;

  }


/* Do a quick sort (larger -> smaller) of the integer data in item *
 * by the integer indices in index;                                *
 * data in item remain unchanged                                  */

static void
iquicksort(int *item,int *index,int n)
{
  int i;
  if (n<=0) return;
  for (i=0; ix && iitem[index[j]] && j>left) j--;
 
    if (i<=j) {
      if (item[index[i]] != item[index[j]]) {
        y=index[i];
        index[i]=index[j];
        index[j]=y;
        }
      i++; j--;
      }
    } while(i<=j);
       
  if (left
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

static void iqs(int *item,int *index,int left,int right);
static void iquicksort(int *item,int *index,int n);
static void findprocminmax(int *nbf, int nproc,
                           int *procmin, int *procmax, int *minbf, int *maxbf);
static void findshellmax(int *myshellsizes, int nRshell, int *shellmax, 
                         int *shellmaxindex);
static void expandintarray(int *&a, int dim);

void
MBPT2::compute_hsos_v2_lb()
{
  int i, j, k, l;
  int s1, s2;
  int a, b;
  int isocc, asocc;   // indices running over singly occupied orbitals
  int nfuncmax = basis()->max_nfunction_in_shell();
  int nvir;
  int nshell;
  int shellmax;
  int shellmaxindex;
  int nocc=0,ndocc=0,nsocc=0;
  int i_offset; 
  int npass, pass;
  int ni;
  int np, nq, nr, ns; 
  int P, Q, R, S;
  int p, q, r, s;
  int bf1, bf2, bf3, bf4;
  int bf3_offset;
  int nbfmoved;
  int nbfav;         // average number of r basis functions per node
  int minbf, maxbf;  // max/min number of (r) basis functions on a node
  int index;
  int compute_index;
  int col_index;
  int tmp_index;
  int dim_ij;
  int docc_index, socc_index, vir_index;
  int me;
  int nproc;
  int procmin, procmax; // processor with most/fewest basis functions
  int rest;
  int r_offset;
  int min;
  int iproc;
  int nRshell;
  int imyshell;
  int *myshells;       // the R indices processed by node me
  int *myshellsizes;   // sizes of the shells (after split) on node me 
  int *split_info;     // on each node: offset for each shell; -1 if shell not split 
  int *shellsize;      // size of each shell
  int *sorted_shells;  // sorted shell indices: large shells->small shells
  int *nbf;            // number of basis functions processed by each node
  int *proc;           // element k: processor which will process shell k
  int aoint_computed = 0; 
  double A, B, C, ni_top, max, ni_double; // variables used to compute ni
  double *evals_open;    // reordered scf eigenvalues
  const double *intbuf;        // 2-electron AO integral buffer
  double *trans_int1;    // partially transformed integrals
  double *trans_int2;    // partially transformed integrals
  double *trans_int3;    // partially transformed integrals
  double *trans_int4;    // fully transformed integrals
  double *trans_int4_tmp; // scratch array
  double *mo_int_do_so_vir=0;//mo integral (is|sa); i:d.o.,s:s.o.,a:vir
  double *mo_int_tmp=0;  // scratch array used in global summations
  double *socc_sum=0;    // sum of 2-el integrals involving only s.o.'s
  double *socc_sum_tmp=0;// scratch array
  double *iqrs, *iprs;
  double *iars_ptr;
  double iars;
  double iajr;
  double *iajr_ptr;
  double *iajb;
  double pqrs;
  double *c_qa;
  double *c_rb, *c_pi, *c_qi, *c_sj;
  double delta_ijab;
  double delta;
  double contrib1, contrib2;
  double ecorr_opt2=0,ecorr_opt1=0;
  double ecorr_zapt2;
  double ecorr_opt2_contrib=0, ecorr_zapt2_contrib=0;
  double escf;
  double eopt2,eopt1,ezapt2;
  double tol;          // log2 of the erep tolerance (erep < 2^tol => discard)

  me = msg_->me();
 
  ExEnv::out0() << indent << "Just entered OPT2 program (opt2v2lb)" << endl;

  tol = (int) (-10.0/log10(2.0));  // discard ereps smaller than 10^-10

  nproc = msg_->n();
  ExEnv::out0() << indent << "nproc = " << nproc << endl;

  ndocc = nsocc = 0;
  const double epsilon = 1.0e-4;
  for (i=0; in(); i++) {
    if      (reference_->occupation(i) >= 2.0 - epsilon) ndocc++;
    else if (reference_->occupation(i) >= 1.0 - epsilon) nsocc++;
    }

  // Do a few preliminary tests to make sure the desired calculation
  // can be done (and appears to be meaningful!)

  if (ndocc == 0 && nsocc == 0) {
    ExEnv::err0() << "There are no occupied orbitals; program exiting" << endl;
    abort();
    }

  if (nfzc > ndocc) {
    ExEnv::err0()
         << "The number of frozen core orbitals exceeds the number" << endl
         << "of doubly occupied orbitals; program exiting" << endl;
    abort();
    }

  if (nfzv > noso - ndocc - nsocc) {
    ExEnv::err0()
         << "The number of frozen virtual orbitals exceeds the number" << endl
         << "of unoccupied orbitals; program exiting" << endl;
    abort();
    }

  ndocc = ndocc - nfzc;
  // nvir = # of unocc. orb. + # of s.o. orb. - # of frozen virt. orb.
  nvir  = noso - ndocc - nfzc - nfzv; 
  // nocc = # of d.o. orb. + # of s.o. orb - # of frozen d.o. orb.
  nocc  = ndocc + nsocc;
  nshell = basis()->nshell();

  // Allocate storage for some arrays used for keeping track of which R
  // indices are processed by each node                                
  shellsize = (int*) malloc(nshell*sizeof(int));
  sorted_shells = (int*) malloc(nshell*sizeof(int));
  nbf = (int*) malloc(nproc*sizeof(int));
  proc = (int*) malloc(nshell*sizeof(int));


  ///////////////////////////////////////////////////////
  // Begin distributing R shells between nodes so all
  // nodes get ca. the same number of r basis functions
  ///////////////////////////////////////////////////////

  // Compute the size of each shell
  for (i=0; ishell(i).nfunction();
    }

  // Do an index sort (large -> small) of shellsize to form sorted_shells
  iquicksort(shellsize,sorted_shells,nshell);

  // Initialize nbf
  for (i=0; ishell(myshells[j]).nfunction();
    split_info[j] = -1;
    }

  // Find the processor with the most/fewest basis functions
  findprocminmax(nbf,nproc,&procmin,&procmax,&minbf,&maxbf);
  if (maxbf > nbfav) {
    ExEnv::out0() << indent << "Redistributing basis functions" << endl;
    }

  while (maxbf > nbfav) {
    msg_->sync();
    if (me == procmax) {

      findshellmax(myshellsizes, nRshell, &shellmax, &shellmaxindex);
      nbfmoved = 0;
      while (maxbf>nbfav && minbf1) {
        shellmax--;
        nbfmoved++;
        maxbf--;
        minbf++;
        }
      myshellsizes[shellmaxindex] = shellmax;
      if (split_info[shellmaxindex] == -1) split_info[shellmaxindex] = 0;
      shellmax += nbfmoved;

      // Send nbfmoved from procmax to all other nodes
      msg_->bcast(nbfmoved,procmax);

      // Send variables to node procmin
      msg_->send(procmin,&myshells[shellmaxindex],1);
      msg_->send(procmin,&shellmax,1);

      }
    else {
      // Receive nbfmoved from procmax
      msg_->bcast(nbfmoved,procmax);
      }

    nbf[procmax] -= nbfmoved;

    if (me == procmin) {
      expandintarray(myshellsizes,nRshell);
      expandintarray(myshells,nRshell);
      expandintarray(split_info,nRshell);
      nRshell++;
      myshellsizes[nRshell-1] = nbfmoved;
      msg_->recv(procmax,&myshells[nRshell-1],1);
      msg_->recv(procmax,&split_info[nRshell-1],1);
      split_info[nRshell-1] -= myshellsizes[nRshell-1];
      }

    nbf[procmin] += nbfmoved;
    msg_->sync();
    findprocminmax(nbf,nproc,&procmin,&procmax,&minbf,&maxbf);

    }

  if (me == 0) {
    ExEnv::out0() << indent
         << "New distribution of basis functions between nodes:" << endl;
    for (i=0; i nocc) ni = nocc;
      max = mem_alloc;
      }

  size_t mem_remaining = mem_alloc - (size_t)max;

  // Set ni equal to the smallest batch size for any node
  msg_->min(ni);
  msg_->bcast(ni);

  if (ni < nsocc) {
    ExEnv::err0() << "Not enough memory allocated" << endl;
    abort();
    }

  if (ni < 1) {     // this applies only to a closed shell case
    ExEnv::err0() << "Not enough memory allocated" << endl;
    abort();
    }

  ExEnv::out0() << indent << "Computed batchsize: " << ni << endl;

  if (nocc == ni) {
    npass = 1;
    rest = 0;
    }
  else {
    rest = nocc%ni;
    npass = (nocc - rest)/ni + 1;
    if (rest == 0) npass--;
    }

  if (me == 0) {
    ExEnv::out0() << indent << " npass  rest  nbasis  nshell  nfuncmax"
                     "  ndocc  nsocc  nvir  nfzc  nfzv" << endl;
    ExEnv::out0() << indent
         << scprintf("  %-4i   %-3i   %-5i    %-4i     %-3i"
                     "     %-3i    %-3i    %-3i    %-3i   %-3i\n",
             npass,rest,nbasis,nshell,nfuncmax,ndocc,nsocc,nvir,nfzc,nfzv);
    ExEnv::out0() << indent
         << scprintf("Using %i bytes of memory",mem_alloc) << endl;
    }

  //////////////////////
  // Test that ni is OK
  //////////////////////
  if (me == 0) {
    ExEnv::out0() << indent
         << scprintf("Memory allocated: %i", mem_alloc) << endl;
    ExEnv::out0() << indent
         << scprintf("Memory used     : %lf", A*ni*ni+B*ni+C) << endl;
    if (A*ni*ni + B*ni +C > mem_alloc) {
      ExEnv::err0() << "Problems with memory allocation: "
           << "Using more memory than allocated" << endl;
      abort();
      }
    }

  //////////////////////////////////////////////////////////////////
  // The scf vector might be distributed between the nodes,
  // but for OPT2 each node needs its own copy of the vector;
  // therefore, put a copy of the scf vector on each node;
  // while doing this, duplicate columns corresponding to singly
  // occupied orbitals and order columns as [socc docc socc unocc]
  // Also rearrange scf eigenvalues as [socc docc socc unocc]
  // want socc first to get the socc's in the first batch
  // (need socc's to compute energy denominators - see
  // socc_sum comment below)
  /////////////////////////////////////////////////////////
  evals_open = (double*) malloc((noso+nsocc-nfzc-nfzv)*sizeof(double));

  RefDiagSCMatrix occ;
  RefDiagSCMatrix evals;
  RefSCMatrix Scf_Vec;
  eigen(evals, Scf_Vec, occ);

  if (debug_) {
    evals.print("eigenvalues");
    Scf_Vec.print("eigenvectors");
    }

  double *scf_vectort_dat = new double[nbasis*noso];
  Scf_Vec->convert(scf_vectort_dat);

  double** scf_vectort = new double*[nocc + nvir];

  int idoc = 0, ivir = 0, isoc = 0;
  for (i=nfzc; i= 2.0 - epsilon) {
      evals_open[idoc+nsocc] = evals(i);
      scf_vectort[idoc+nsocc] = &scf_vectort_dat[i*nbasis];
      idoc++;
      }
    else if (occ(i) >= 1.0 - epsilon) {
      evals_open[isoc] = evals(i);
      scf_vectort[isoc] = &scf_vectort_dat[i*nbasis];
      evals_open[isoc+nocc] = evals(i);
      scf_vectort[isoc+nocc] = &scf_vectort_dat[i*nbasis];
      isoc++;
      }
    else {
      if (ivir < nvir) {
        evals_open[ivir+nocc+nsocc] = evals(i);
        scf_vectort[ivir+nocc+nsocc] = &scf_vectort_dat[i*nbasis];
        }
      ivir++;
      }
    }
  // need the transpose of the vector
  double **scf_vector = new double*[nbasis];
  double *scf_vector_dat = new double[(nocc+nvir)*nbasis];
  for (i=0; iset_storage(mem_remaining);
  tbint_ = integral()->electron_repulsion();
  intbuf = tbint_->buffer();

 /////////////////////////////////////
 //  Begin opt2 loops
 /////////////////////////////////////


  for (pass=0; passshell(S).nfunction();
        tim_enter("bzerofast trans_int1");
        bzerofast(trans_int1,nfuncmax*nfuncmax*nbasis*ni);
        tim_exit("bzerofast trans_int1");

        tim_enter("PQ loop");

        for (P = 0; P < nshell; P++) {
          np = basis()->shell(P).nfunction();

          for (Q = 0; Q <= P; Q++) {
            if (tbint_->log2_shell_bound(P,Q,R,S) < tol) {
              continue;                          // skip ereps less than tol
              }

            aoint_computed++;

            nq = basis()->shell(Q).nfunction();

            tim_enter("erep");
            tbint_->compute_shell(P,Q,R,S);
            tim_exit("erep");

            tim_enter("1. quart. tr.");

            for (bf1 = 0; bf1 < np; bf1++) {
              p = basis()->shell_to_function(P) + bf1;
 
              for (bf2 = 0; bf2 < nq; bf2++) {
                q = basis()->shell_to_function(Q) + bf2;
                if (q > p) {
                  // if q > p: want to skip the loops over bf3-4
                  // and larger bf2 values, so increment bf1 by 1
                  // ("break")
                  break;
                  }

                for (bf3 = 0; bf3 < nr; bf3++) {
                  bf3_offset = 0;
                  if (split_info[imyshell] != -1) bf3_offset = split_info[imyshell];

                  for (bf4 = 0; bf4 < ns; bf4++) {

                    index = bf4 + ns*(bf3+bf3_offset + 
                               basis()->shell(R).nfunction()*(bf2 + nq*bf1));

                    if (fabs(intbuf[index]) > 1.0e-15) {
                      pqrs = intbuf[index];

                      iqrs = &trans_int1[((bf4*nr + bf3)*nbasis + q)*ni];
                      iprs = &trans_int1[((bf4*nr + bf3)*nbasis + p)*ni];
                    
                      if (p == q) pqrs *= 0.5;
                      col_index = i_offset;
                      c_pi = &scf_vector[p][col_index];
                      c_qi = &scf_vector[q][col_index];

                      for (i=ni; i; i--) {
                        *iqrs++ += pqrs * *c_pi++;
                        *iprs++ += pqrs * *c_qi++;
                        }
                      }
                    }   // exit bf4 loop
                  }     // exit bf3 loop
                }       // exit bf2 loop
              }         // exit bf1 loop
            tim_exit("1. quart. tr.");
            }           // exit Q loop
          }             // exit P loop
        tim_exit("PQ loop");

        // Begin second and third quarter transformations

        for (bf3 = 0; bf3 < nr; bf3++) {
          r = r_offset + bf3;

          for (bf4 = 0; bf4 < ns; bf4++) {
            s = basis()->shell_to_function(S) + bf4;

            tim_enter("bzerofast trans_int2");
            bzerofast(trans_int2,nvir*ni);
            tim_exit("bzerofast trans_int2");

            tim_enter("2. quart. tr.");

            for (q = 0; q < nbasis; q++) {
              iars_ptr = trans_int2;
              iqrs = &trans_int1[((bf4*nr + bf3)*nbasis + q)*ni];
              c_qa = &scf_vector[q][nocc];

              for (a = 0; a < nvir; a++) {

                for (i=ni; i; i--) {
                  *iars_ptr++ += *c_qa * *iqrs++;
                  }

                iqrs -= ni;
                c_qa++;
                }
              }             // exit q loop
            tim_exit("2. quart. tr.");

            // Begin third quarter transformation

            tim_enter("3. quart. tr.");

            for (i=0; ishell_to_function(myshells[i]) + j;
            if (split_info[i] != -1) r += split_info[i];

            for (asocc=0; asocc 0
      // since gop1 will fail if nsocc = 0)
      if (nsocc > 0) {
        tim_enter("global sum socc_sum");
        msg_->sum(socc_sum,nsocc,socc_sum_tmp);
        tim_exit("global sum socc_sum");
        }

      } 

    // Now we have all the sums of integrals involving s.o.'s (socc_sum);
    // begin fourth quarter transformation for all integrals (including
    // integrals with only s.o. indices); use restriction j <= (i_offset+i)
    // to save flops

    compute_index = 0;

    for (i=0; ishell_to_function(myshells[k]) + l;
            if (split_info[k] != -1) r += split_info[k];

            for (a=0; asum(trans_int4,nvir*nvir,trans_int4_tmp);
        tim_exit("global sum trans_int4");

        // We now have the fully transformed integrals (ia|jb)
        // for one i, one j (j <= i_offset+i), and all a and b;
        // compute contribution to the OPT1 and OPT2 correlation
        // energies; use restriction b <= a to save flops

        tim_enter("compute ecorr");

        for (a=0; a= nsocc && (i_offset+i) < nocc) 
                        + (j >= nsocc && j < nocc);
            socc_index = ((i_offset+i)= nsocc) + (b >= nsocc);

            if (socc_index >= 3) continue; // skip to next b value
 
            delta_ijab = evals_open[i_offset+i] + evals_open[j] 
                       - evals_open[nocc+a] - evals_open[nocc+b];
            
            // Determine integral type and compute energy contribution
            if (docc_index == 2 && vir_index == 2) {
              if (i_offset+i == j && a == b) {
                contrib1 = trans_int4[a*nvir + b]*trans_int4[a*nvir + b];
                ecorr_opt2 += contrib1/delta_ijab;
                ecorr_opt1 += contrib1/delta_ijab;
                }
              else if (i_offset+i == j || a == b) {
                contrib1 = trans_int4[a*nvir + b]*trans_int4[a*nvir + b];
                ecorr_opt2 += 2*contrib1/delta_ijab;
                ecorr_opt1 += 2*contrib1/delta_ijab;
                }
              else {
                contrib1 = trans_int4[a*nvir + b];
                contrib2 = trans_int4[b*nvir + a];
                ecorr_opt2 += 4*(contrib1*contrib1 + contrib2*contrib2
                             - contrib1*contrib2)/delta_ijab;
                ecorr_opt1 += 4*(contrib1*contrib1 + contrib2*contrib2
                             - contrib1*contrib2)/delta_ijab;
                }
              }
            else if (docc_index == 2 && socc_index == 2) {
              contrib1 = (trans_int4[a*nvir + b] - trans_int4[b*nvir + a])*
                         (trans_int4[a*nvir + b] - trans_int4[b*nvir + a]);
              ecorr_opt2 += contrib1/
                           (delta_ijab - 0.5*(socc_sum[a]+socc_sum[b]));
              ecorr_opt1 += contrib1/delta_ijab;
              }
            else if (socc_index == 2 && vir_index == 2) {
              contrib1 = (trans_int4[a*nvir + b] - trans_int4[b*nvir + a])*
                         (trans_int4[a*nvir + b] - trans_int4[b*nvir + a]);
              ecorr_opt2 += contrib1/
                          (delta_ijab - 0.5*(socc_sum[i_offset+i]+socc_sum[j]));
              ecorr_opt1 += contrib1/delta_ijab;
              }
            else if (docc_index == 2 && socc_index == 1 && vir_index == 1) {
              if (i_offset+i == j) {
                contrib1 = trans_int4[a*nvir + b]*trans_int4[a*nvir + b];
                ecorr_opt2 += contrib1/(delta_ijab - 0.5*socc_sum[b]);
                ecorr_opt1 += contrib1/delta_ijab;
                }
              else {
                contrib1 = trans_int4[a*nvir + b];
                contrib2 = trans_int4[b*nvir + a];
                ecorr_opt2 += 2*(contrib1*contrib1 + contrib2*contrib2 
                            - contrib1*contrib2)/(delta_ijab - 0.5*socc_sum[b]);
                ecorr_opt1 += 2*(contrib1*contrib1 + contrib2*contrib2 
                             - contrib1*contrib2)/delta_ijab;
                }
              }
            else if (docc_index == 1 && socc_index == 2 && vir_index == 1) {
              contrib1 = trans_int4[b*nvir+a]*trans_int4[b*nvir+a];
              if (j == b) {
                // To compute the energy contribution from an integral of the
                // type (is1|s1a) (i=d.o., s1=s.o., a=unocc.), we need the
                // (is|sa) integrals for all s=s.o.; these integrals are
                // therefore stored here in the array mo_int_do_so_vir, and
                // the energy contribution is computed after exiting the loop
                // over i-batches (pass)
                mo_int_do_so_vir[a-nsocc + (nvir-nsocc)*
                                (i_offset+i-nsocc + ndocc*b)] =
                                trans_int4[b*nvir + a];
                ecorr_opt2_contrib += 1.5*contrib1/delta_ijab;
                ecorr_opt1         += 1.5*contrib1/delta_ijab;
                ecorr_zapt2_contrib += contrib1/
                                (delta_ijab - 0.5*(socc_sum[j]+socc_sum[b]))
                           + 0.5*contrib1/delta_ijab;
                }
              else {
                ecorr_opt2 += contrib1/
                             (delta_ijab - 0.5*(socc_sum[j] + socc_sum[b]));
                ecorr_opt1 += contrib1/delta_ijab;
                }
              }
            else if (docc_index == 1 && socc_index == 1 && vir_index == 2) {
              if (a == b) {
                contrib1 = trans_int4[a*nvir + b]*trans_int4[a*nvir + b];
                ecorr_opt2 += contrib1/(delta_ijab - 0.5*socc_sum[j]);
                ecorr_opt1 += contrib1/delta_ijab;
                }
              else {
                contrib1 = trans_int4[a*nvir + b];
                contrib2 = trans_int4[b*nvir + a];
                ecorr_opt2 += 2*(contrib1*contrib1 + contrib2*contrib2
                            - contrib1*contrib2)/(delta_ijab - 0.5*socc_sum[j]);
                ecorr_opt1 += 2*(contrib1*contrib1 + contrib2*contrib2
                             - contrib1*contrib2)/delta_ijab;
                }
              }
            }   // exit b loop
          }     // exit a loop
        tim_exit("compute ecorr");
        }       // exit j loop
      }         // exit i loop

    if (nsocc == 0 && npass > 1 && pass < npass - 1) {
      double passe = ecorr_opt2;
      msg_->sum(passe);
      ExEnv::out0() << indent
           << "Partial correlation energy for pass " << pass << ":" << endl;
      ExEnv::out0() << indent
           << scprintf("  restart_ecorr        = %14.10f", passe)
           << endl;
      ExEnv::out0() << indent
           << scprintf("  restart_orbital_v2lb = %d", ((pass+1) * ni))
           << endl;
      }
    }           // exit loop over i-batches (pass)



  // Compute contribution from excitations of the type is1 -> s1a where
  // i=d.o., s1=s.o. and a=unocc; single excitations of the type i -> a,
  // where i and a have the same spin, contribute to this term;
  // (Brillouin's theorem not satisfied for ROHF wave functions);
  // do this only if nsocc > 0 since gop1 will fail otherwise

  tim_enter("compute ecorr");

  if (nsocc > 0) {
    tim_enter("global sum mo_int_do_so_vir");
    msg_->sum(mo_int_do_so_vir,ndocc*nsocc*(nvir-nsocc),mo_int_tmp);
    tim_exit("global sum mo_int_do_so_vir");
    }

  // Add extra contribution for triplet and higher spin multiplicities
  // contribution = sum over s1 and s2sum(ecorr_opt1);
  msg_->sum(ecorr_opt2);
  msg_->sum(ecorr_zapt2);
  msg_->sum(aoint_computed);

  escf = reference_->energy();
  hf_energy_ = escf;

  if (me == 0) {
    eopt2 = escf + ecorr_opt2;
    eopt1 = escf + ecorr_opt1;
    ezapt2 = escf + ecorr_zapt2;

    // Print out various energies etc.
    ExEnv::out0() << indent
         << "Number of shell quartets for which AO integrals would" << endl
         << indent << "have been computed without bounds checking: "
         << npass*nshell*nshell*(nshell+1)*(nshell+1)/2 << endl;
    ExEnv::out0() << indent
         << "Number of shell quartets for which AO integrals" << endl
         << indent << "were computed: " << aoint_computed << endl;
            
    ExEnv::out0() << indent
         << scprintf("ROHF energy [au]:                  %17.12lf\n", escf);
    ExEnv::out0() << indent
         << scprintf("OPT1 energy [au]:                  %17.12lf\n", eopt1);
    ExEnv::out0() << indent
         << scprintf("OPT2 second order correction [au]: %17.12lf\n",
                     ecorr_opt2);
    ExEnv::out0() << indent
         << scprintf("OPT2 energy [au]:                  %17.12lf\n", eopt2);
    ExEnv::out0() << indent
         << scprintf("ZAPT2 correlation energy [au]:     %17.12lf\n",
                     ecorr_zapt2);
    ExEnv::out0() << indent
         << scprintf("ZAPT2 energy [au]:                 %17.12lf\n", ezapt2);
    ExEnv::out0().flush();
    }

  msg_->bcast(eopt1);
  msg_->bcast(eopt2);
  msg_->bcast(ezapt2);

  if (method_ && !strcmp(method_,"opt1")) {
    set_energy(eopt1);
    set_actual_value_accuracy(reference_->actual_value_accuracy()
                              *ref_to_mp2_acc);
    }
  else if (method_ && !strcmp(method_,"opt2")) {
    set_energy(eopt2);
    set_actual_value_accuracy(reference_->actual_value_accuracy()
                              *ref_to_mp2_acc);
    }
  else if (method_ && nsocc == 0 && !strcmp(method_,"mp")) {
    set_energy(ezapt2);
    set_actual_value_accuracy(reference_->actual_value_accuracy()
                              *ref_to_mp2_acc);
    }
  else {
    if (!(!method_ || !strcmp(method_,"zapt"))) {
      ExEnv::out0() << indent
           << "MBPT2: bad method: " << method_ << ", using zapt" << endl;
      }
    set_energy(ezapt2);
    set_actual_value_accuracy(reference_->actual_value_accuracy()
                              *ref_to_mp2_acc);
    }

  free(trans_int1);
  free(trans_int2);
  free(trans_int3);
  free(trans_int4);
  free(trans_int4_tmp);
  if (nsocc) free(socc_sum);
  if (nsocc) free(socc_sum_tmp);
  if (nsocc) free(mo_int_do_so_vir);
  if (nsocc) free(mo_int_tmp);
  free(evals_open);
  free(myshells);
  free(shellsize);
  free (myshellsizes);
  free (split_info);
  free(sorted_shells);
  free(nbf);
  free(proc);

  delete[] scf_vector;
  delete[] scf_vector_dat;

  }

/////////////////////////////////////////////////////////////////
// Function iquicksort performs a quick sort (larger -> smaller) 
// of the integer data in item by the integer indices in index;
// data in item remain unchanged
/////////////////////////////////////////////////////////////////
static void
iquicksort(int *item,int *index,int n)
{
  int i;
  if (n<=0) return;
  for (i=0; ix && iitem[index[j]] && j>left) j--;
 
    if (i<=j) {
      if (item[index[i]] != item[index[j]]) {
        y=index[i];
        index[i]=index[j];
        index[j]=y;
        }
      i++; j--;
      }
    } while(i<=j);
       
  if (left *maxbf) {
      *maxbf = nbf[i];
      *procmax = i;
      }
    if (nbf[i] < *minbf) {
      *minbf = nbf[i];
      *procmin = i;
      }
    }
}

/////////////////////////////////////////////////////////////////
// Function findshellmax finds the largest shell on a processor
/////////////////////////////////////////////////////////////////
static void
findshellmax(int *myshellsizes, int nRshell, int *shellmax, int *shellmaxindex)
{
  int i;

  *shellmax = myshellsizes[0];
  *shellmaxindex = 0;

  for (i=1; i *shellmax) {
      *shellmax = myshellsizes[i];
      *shellmaxindex = i;
      }
    }
}

//////////////////////////////////////////////////////////////
// Function expand_array expands the dimension of an array of
// doubles by 1; 
// NB: THE ARRAY MUST HAVE BEEN ALLOCATED WITH MALLOC
//////////////////////////////////////////////////////////////
static void 
expandintarray(int *&a, int olddim)
{
  int i;
  int *tmp;

  tmp = (int*) malloc((olddim+1)*sizeof(int));

  for (i=0; i
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_mbpt_linkage_h
#define _chemistry_qc_mbpt_linkage_h

#include 
#include 

#include 

namespace sc {

static ForceLink mbpt_force_link_a_;
static ForceLink mbpt_force_link_b_;

}

#endif
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// mbpt.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Ida Nielsen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

/////////////////////////////////////////////////////////////////
// Function dquicksort performs a quick sort (smaller -> larger) 
// of the double data in item by the integer indices in index;
// data in item remain unchanged
/////////////////////////////////////////////////////////////////
static void
dqs(double *item,int *index,int left,int right)
{
  register int i,j;
  double x;
  int y;
 
  i=left; j=right;
  x=item[index[(left+right)/2]];
 
  do {
    while(item[index[i]]left) j--;
 
    if (i<=j) {
      if (item[index[i]] != item[index[j]]) {
        y=index[i];
        index[i]=index[j];
        index[j]=y;
        }
      i++; j--;
      }
    } while(i<=j);
       
  if (left, create);

MBPT2::MBPT2(StateIn& s):
  SavableState(s),
  Wavefunction(s)
{
  reference_ << SavableState::restore_state(s);
  s.get(nfzc);
  s.get(nfzv);
  if (s.version(::class_desc()) >= 8) {
      double dmem_alloc;
      s.get(dmem_alloc);
      mem_alloc = size_t(dmem_alloc);
    }
  else {
      unsigned int imem_alloc;
      s.get(imem_alloc);
      mem_alloc = imem_alloc;
    }
  s.getstring(method_);
  s.getstring(algorithm_);

  if (s.version(::class_desc()) <= 6) {
      int debug_old;
      s.get(debug_old);
    }

  if (s.version(::class_desc()) >= 2) {
      s.get(do_d1_);
    }
  else {
      do_d1_ = 0;
    }

  if (s.version(::class_desc()) >= 3) {
      s.get(dynamic_);
    }
  else {
      dynamic_ = 0;
    }

  if (s.version(::class_desc()) >= 9) {
      s.get(print_percent_);
    }
  else {
      print_percent_ = 10.0;
    }

  if (s.version(::class_desc()) >= 4) {
      s.get(cphf_epsilon_);
    }
  else {
      cphf_epsilon_ = 1.0e-8;
    }

  if (s.version(::class_desc()) >= 5) {
      s.get(max_norb_);
    }
  else {
      max_norb_ = 0;
    }

  if (s.version(::class_desc()) >= 6) {
      s.get(do_d2_);
    }
  else {
      do_d2_ = 1;
    }

  hf_energy_ = 0.0;

  symorb_irrep_ = 0;
  symorb_num_ = 0;

  eliminate_in_gmat_ = 1;

  mem = MemoryGrp::get_default_memorygrp();
  msg_ = MessageGrp::get_default_messagegrp();
  thr_ = ThreadGrp::get_default_threadgrp();

  restart_ecorr_ = 0.0;
  restart_orbital_v1_ = 0;
  restart_orbital_memgrp_ = 0;
}

MBPT2::MBPT2(const Ref& keyval):
  Wavefunction(keyval)
{
  reference_ << keyval->describedclassvalue("reference");
  if (reference_.null()) {
      ExEnv::err0() << "MBPT2::MBPT2: no reference wavefunction" << endl;
      abort();
    }
  copy_orthog_info(reference_);
  nfzc = keyval->intvalue("nfzc");
  char *nfzc_charval = keyval->pcharvalue("nfzc");
  if (nfzc_charval && !strcmp(nfzc_charval, "auto")) {
      if (molecule()->max_z() > 30) {
          ExEnv::err0()
               << "MBPT2: cannot use \"nfzc = auto\" for Z > 30" << endl;
          abort();
        }
      nfzc = molecule()->n_core_electrons()/2;
      ExEnv::out0() << indent
           << "MBPT2: auto-freezing " << nfzc << " core orbitals" << endl;
    }
  delete[] nfzc_charval;
  nfzv = keyval->intvalue("nfzv");
  mem_alloc = keyval->sizevalue("memory");
  if (keyval->error() != KeyVal::OK) {
      // by default, take half of the memory
      mem_alloc = ExEnv::memory()/2;
      if (mem_alloc == 0) {
          mem_alloc = DEFAULT_SC_MEMORY;
        }
    }
  mem << keyval->describedclassvalue("memorygrp");
  if (mem.null()) {
      mem = MemoryGrp::get_default_memorygrp();
    }
  msg_ = MessageGrp::get_default_messagegrp();
  thr_ = ThreadGrp::get_default_threadgrp();

  method_ = keyval->pcharvalue("method");

  algorithm_ = keyval->pcharvalue("algorithm");

  do_d1_ = keyval->booleanvalue("compute_d1");
  do_d2_ = keyval->booleanvalue("compute_d2",KeyValValueboolean(1));

  restart_ecorr_ = keyval->doublevalue("restart_ecorr");
  restart_orbital_v1_ = keyval->intvalue("restart_orbital_v1");
  restart_orbital_memgrp_ = keyval->intvalue("restart_orbital_memgrp");

  KeyValValueint default_dynamic(0);
  dynamic_ = keyval->booleanvalue("dynamic", default_dynamic);

  KeyValValuedouble default_print_percent(10.0);
  print_percent_ = keyval->doublevalue("print_percent", default_print_percent);

  cphf_epsilon_ = keyval->doublevalue("cphf_epsilon",KeyValValuedouble(1.e-8));

  max_norb_ = keyval->intvalue("max_norb",KeyValValueint(-1));

  hf_energy_ = 0.0;

  symorb_irrep_ = 0;
  symorb_num_ = 0;

  eliminate_in_gmat_ = 1;
}

MBPT2::~MBPT2()
{
  delete[] method_;
  delete[] algorithm_;
  delete[] symorb_irrep_;
  delete[] symorb_num_;
}

void
MBPT2::save_data_state(StateOut& s)
{
  Wavefunction::save_data_state(s);
  SavableState::save_state(reference_.pointer(),s);
  s.put(nfzc);
  s.put(nfzv);
  double dmem_alloc = mem_alloc;
  s.put(dmem_alloc);
  s.putstring(method_);
  s.putstring(algorithm_);
  s.put(do_d1_);
  s.put(dynamic_);
  s.put(print_percent_);
  s.put(cphf_epsilon_);
  s.put(max_norb_);
  s.put(do_d2_);
}

void
MBPT2::print(ostream&o) const
{
  o << indent << "MBPT2:" << endl;
  o << incindent;
  Wavefunction::print(o);
  o << indent << "Reference Wavefunction:" << endl;
  o << incindent; reference_->print(o); o << decindent << endl;
  o << decindent;
}

//////////////////////////////////////////////////////////////////////////////

int
MBPT2::spin_polarized()
{
  return reference_->spin_polarized();
}

RefSymmSCMatrix
MBPT2::density()
{
  return 0;
}

//////////////////////////////////////////////////////////////////////////////

void
MBPT2::compute()
{
  if (std::string(reference_->integral()->class_name())
      !=integral()->class_name()) {
      FeatureNotImplemented ex(
          "cannot use a reference with a different Integral specialization",
          __FILE__, __LINE__, class_desc());
      try {
          ex.elaborate()
              << "reference uses " << reference_->integral()->class_name()
              << " but this object uses " << integral()->class_name()
              << std::endl;
        }
      catch (...) {}
      throw ex;
    }

  init_variables();

  reference_->set_desired_value_accuracy(desired_value_accuracy()
                                         / ref_to_mp2_acc);
  if (gradient_needed()) {
      if (nsocc) {
          ExEnv::errn() << "MBPT2: cannot compute open shell gradients" << endl;
          abort();
        }
      compute_cs_grad();
    }
  else {
      if (nsocc && algorithm_ && !strcmp(algorithm_,"memgrp")) {
          ExEnv::errn() << "MBPT2: memgrp algorithm cannot compute open shell energy"
               << endl;
          abort();
        }
      if (!nsocc && (!algorithm_ || !strcmp(algorithm_,"memgrp"))) {
          compute_cs_grad();
        }
      else if ((!algorithm_ && msg_->n() <= 32)
               || (algorithm_ && !strcmp(algorithm_,"v1"))) {
          compute_hsos_v1();
        }
      else if (!algorithm_ || !strcmp(algorithm_,"v2")) {
          compute_hsos_v2();
        }
      else if (!strcmp(algorithm_,"v2lb")) {
          compute_hsos_v2_lb();
        }
      else {
          ExEnv::errn() << "MBPT2: unknown algorithm: " << algorithm_ << endl;
          abort();
        }
    }
}

//////////////////////////////////////////////////////////////////////////////

void
MBPT2::obsolete()
{
  // Solaris 2.7 workshop 5.0 is causing this routine to
  // be incorrectly called in a base class CTOR.  Thus
  // reference_ might be null and it must be tested.
  if (reference_.nonnull()) reference_->obsolete();
  Wavefunction::obsolete();
}

//////////////////////////////////////////////////////////////////////////////

int
MBPT2::gradient_implemented() const
{
  int nb = reference_->oso_dimension()->n();
  int n = 0;

  for (int i=0; ioccupation(i) == 1.0) n++;
    }

  if (n) return 0;
  return 1;
}

//////////////////////////////////////////////////////////////////////////////

int
MBPT2::value_implemented() const
{
  return 1;
}

//////////////////////////////////////////////////////////////////////////////

void
MBPT2::eigen(RefDiagSCMatrix &vals, RefSCMatrix &vecs, RefDiagSCMatrix &occs)
{
  int i, j;
  if (nsocc) {
      if (reference_->n_fock_matrices() != 2) {
          ExEnv::errn() << "MBPT2: given open reference with"
               << " wrong number of Fock matrices" << endl;
          abort();
        }

      // Notation: oo = orthonormal symmetry orbital basis
      //           ao = atomic orbital basis
      //           so = symmetrized atomic orbital basis
      //           mo1 = SCF molecular orbital basis
      //           mo2 = MBPT molecular orbital basis

      // get the closed shell and open shell AO fock matrices
      RefSymmSCMatrix fock_c_so = reference_->fock(0);
      RefSymmSCMatrix fock_o_so = reference_->fock(1);

      // transform the AO fock matrices to the MO basis
      RefSymmSCMatrix fock_c_mo1
          = basis_matrixkit()->symmmatrix(oso_dimension());
      RefSymmSCMatrix fock_o_mo1
          = basis_matrixkit()->symmmatrix(oso_dimension());
      RefSCMatrix vecs_so_mo1 = reference_->eigenvectors();

      fock_c_mo1.assign(0.0);
      fock_o_mo1.assign(0.0);
      fock_c_mo1.accumulate_transform(vecs_so_mo1.t(), fock_c_so);
      fock_o_mo1.accumulate_transform(vecs_so_mo1.t(), fock_o_so);
      fock_c_so = 0;
      fock_o_so = 0;

     /* Convert to the Guest & Saunders general form.
        This is the form used for an OPT2 calculation.

            C        O         V
        ----------
        |        |
     C  |   fc   |
        |        |
        -------------------
        |        |        |
     O  | 2fc-fo |   fc   |
        |        |        |
        ----------------------------
        |        |        |        |
     V  |   fc   |   fo   |   fc   |
        |        |        |        |
        ----------------------------
      */
      RefSymmSCMatrix fock_eff_mo1 = fock_c_mo1.clone();
      fock_eff_mo1.assign(fock_c_mo1);
      for (i=0; in(); i++) {
          double occi = reference_->occupation(i);
          for (j=0; j<=i; j++) {
              double occj = reference_->occupation(j);
              if (occi == 2.0 && occj == 1.0
                  || occi == 1.0 && occj == 2.0) {
                  fock_eff_mo1.accumulate_element(i,j,
                                                  fock_c_mo1(i,j)-fock_o_mo1(i,j));
                }
              else if (occi == 0.0 && occj == 1.0
                  || occi == 1.0 && occj == 0.0) {
                  fock_eff_mo1.accumulate_element(i,j,
                                                  fock_o_mo1(i,j)-fock_c_mo1(i,j));
                }
            }
        }

      // diagonalize the new fock matrix
      RefDiagSCMatrix vals_mo2(fock_eff_mo1.dim(), fock_eff_mo1.kit());
      RefSCMatrix vecs_mo1_mo2(fock_eff_mo1.dim(), fock_eff_mo1.dim(),
                               fock_eff_mo1.kit());
      fock_eff_mo1.diagonalize(vals_mo2, vecs_mo1_mo2);
      vals = vals_mo2;

      // compute the AO to new MO scf vector
      RefSCMatrix so_ao = reference_->integral()->petite_list()->sotoao();

      if (debug_ > 1) {
          vecs_mo1_mo2.t().print("vecs_mo1_mo2.t()");
          vecs_so_mo1.t().print("vecs_so_mo1.t()");
          so_ao.print("so_ao");
        }
      
      vecs = vecs_mo1_mo2.t() * vecs_so_mo1.t() * so_ao;
    }
  else {
      if (debug_) ExEnv::out0() << indent << "getting fock matrix" << endl;
      // get the closed shell AO fock matrices
      RefSymmSCMatrix fock_c_so = reference_->fock(0);

      // transform the AO fock matrices to the MO basis
      RefSymmSCMatrix fock_c_mo1
          = basis_matrixkit()->symmmatrix(oso_dimension());
      RefSCMatrix vecs_so_mo1 = reference_->eigenvectors();

      fock_c_mo1.assign(0.0);
      fock_c_mo1.accumulate_transform(vecs_so_mo1.t(), fock_c_so);
      fock_c_so = 0;

      if (debug_) ExEnv::out0() << indent << "diagonalizing" << endl;
      // diagonalize the fock matrix
      vals = fock_c_mo1.eigvals();

      // compute the AO to new MO scf vector
      if (debug_) ExEnv::out0() << indent << "AO to MO" << endl;
      RefSCMatrix so_ao = reference_->integral()->petite_list()->sotoao();
      vecs = vecs_so_mo1.t() * so_ao;
    }
  // fill in the occupations
  occs = matrixkit()->diagmatrix(vals.dim());
  for (i=0; in(); i++) {
      occs(i) = reference_->occupation(i);
    }
  // allocate storage for symmetry information
  if (!symorb_irrep_) symorb_irrep_ = new int[nbasis];
  if (!symorb_num_) symorb_num_ = new int[nbasis];
  // Check for degenerate eigenvalues.  Use unsorted eigenvalues since it
  // only matters if the degeneracies occur within a given irrep.
  BlockedDiagSCMatrix *bvals = dynamic_cast(vals.pointer());
  for (i=0; inblocks(); i++) {
      int done = 0;
      RefDiagSCMatrix valsi = bvals->block(i);
      for (j=1; jpoint_group()->char_table().order() != 1) {
      if (debug_) ExEnv::out0() << indent << "sorting eigenvectors" << endl;
      double *evals = new double[noso];
      vals->convert(evals);
      int *indices = new int[noso];
      dquicksort(evals,indices,noso);
      delete[] evals;
      // make sure all nodes see the same indices and evals
      msg_->bcast(indices,noso);
      RefSCMatrix newvecs(vecs.rowdim(), vecs.coldim(), matrixkit());
      RefDiagSCMatrix newvals(vals.dim(), matrixkit());
      RefDiagSCMatrix newoccs(vals.dim(), matrixkit());
      for (i=0; ipoint_group()->char_table();
      int orbnum = 0;
      int *tmp_irrep = new int[noso];
      int *tmp_num = new int[noso];
      for (i=0; iblocks()->nblock(); i++) {
          for (j=0; jblocks()->size(i); j++, orbnum++) {
              tmp_irrep[orbnum] = i;
              tmp_num[orbnum] = j;
            }
        }
      for (i=0; i= 0) {
      double split = vals(nbasis-nfzv) - vals(nbasis-nfzv-1);
      if (split < 0.2) {
          ExEnv::out0() << endl
               << indent << "WARNING: "
               << "MBPT2: gap between frozen and active virtual orbitals is "
               << split << " au" << endl << endl;
        }
    }
  if (debug_) ExEnv::out0() << indent << "eigen done" << endl;
}

/////////////////////////////////////////////////////////////////////////////

void
MBPT2::init_variables()
{
  nbasis = so_dimension()->n();
  noso = oso_dimension()->n();
//    if (nbasis != noso) {
//        ExEnv::outn() << "MBPT2: Noso != Nbasis: MBPT2 not checked for this case" << endl;
//        abort();
//      }
  nocc = nvir = nsocc = 0;
  for (int i=0; ioccupation(i) == 2.0) nocc++;
    else if (reference_->occupation(i) == 1.0) nsocc++;
    else nvir++;
    }
}

/////////////////////////////////////////////////////////////////////////////

void
MBPT2::symmetry_changed()
{
  Wavefunction::symmetry_changed();
  reference_->symmetry_changed();
}

/////////////////////////////////////////////////////////////////////////////

int
MBPT2::nelectron()
{
  return reference_->nelectron();
}

/////////////////////////////////////////////////////////////////////////////

double
MBPT2::ref_energy()
{
  return reference_->energy();
}

/////////////////////////////////////////////////////////////////////////////

double
MBPT2::corr_energy()
{
  return energy() - reference_->energy();
}

/////////////////////////////////////////////////////////////////////////////

RefSCVector
MBPT2::ref_energy_gradient()
{
  gradient();
  return hf_gradient_;
}

/////////////////////////////////////////////////////////////////////////////

RefSCVector
MBPT2::corr_energy_gradient()
{
  gradient();
  return get_cartesian_gradient() - hf_gradient_;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
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// mbpt.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Ida Nielsen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_mbpt_mbpt_h
#define _chemistry_qc_mbpt_mbpt_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 
#include 
#include 
#include 
#include 

namespace sc {

// //////////////////////////////////////////////////////////////////////////

/** The MBPT2 class implements several second-order perturbation theory
methods. */
class MBPT2: public Wavefunction {
  protected:
#define ref_to_mp2_acc 100.0

    Ref reference_;
    Ref mem;
    int nfzc, nfzv;
    size_t mem_alloc;

    double cphf_epsilon_;
    int eliminate_in_gmat_;
    const double *intbuf_;
    Ref tbint_;
    Ref *tbints_;
    Ref *tbintder_;
    int nbasis;
    int noso;
    Ref msg_;
    int nvir, nocc, nsocc;

    Ref thr_;

    // use a dynamic load balance algorithm if possible if true
    // (will not work if messagegrp not thread safe and
    // memorygrp needs catchup to work)
    int dynamic_;

    // control how frequently progress is printed
    double print_percent_;

    // The maximum number of orbitals in a pass.
    int max_norb_;

    // the irreps of the orbitals and the offset within the irrep
    int *symorb_irrep_;
    int *symorb_num_;

    char *method_;
    char *algorithm_;
    // if do_d1_ is true, D1(MP2) will be computed even if the gradient is not
    int do_d1_;
    // if do_d2_ is true, D2(MP1) will be computed 
    int do_d2_;
    
    int nfuncmax;

    double hf_energy_;
    RefSCVector hf_gradient_;

    double restart_ecorr_;
    int restart_orbital_v1_;
    int restart_orbital_memgrp_;

  protected:
    void init_variables();

    // implement the Compute::compute() function
    void compute();

    // Fill in the eigenvectors and eigenvalues (Guest & Saunders general
    // form is used for the Fock matrix in the open shell case).
    void eigen(RefDiagSCMatrix &vals, RefSCMatrix &vecs,
               RefDiagSCMatrix &occs);

    // calculate the opt2 energy using algorithm v1
    void compute_hsos_v1();

    // calculate the opt2 energy using algorithm v2
    distsize_t compute_v2_memory(int ni,
                             int nfuncmax, int nbfme, int nshell,
                             int ndocc, int nsocc, int nvir, int nproc);
    void compute_hsos_v2();

    // calculate the opt2 energy using the load balanced version of v2
    void compute_hsos_v2_lb();

    // calculate the closed shell mp2 energy and gradient
    int compute_cs_batchsize(size_t mem_static, int nocc_act);
    // distsize_t is used to allow memory requirements to be
    // estimated by starting the calculation on a single processor
    distsize_t compute_cs_dynamic_memory(int ni, int nocc_act);
    int make_cs_gmat(RefSymmSCMatrix& Gmat, double *DPmat);
    int make_cs_gmat_new(RefSymmSCMatrix& Gmat, const RefSymmSCMatrix& DPmat);
    void form_max_dens(double *DPmat, signed char *maxp);
    int init_cs_gmat();
    void done_cs_gmat();
    int make_g_d_nor(RefSymmSCMatrix& Gmat,
                     double *DPmat, const double *mgdbuff);
    void cs_cphf(double **scf_vector,
                 double *Laj, double *eigval, RefSCMatrix& P2aj);
    void s2pdm_contrib(const double *intderbuf, double *PHF,
                       double *P2AO, double **hf_ginter, double **ginter);
    void hcore_cs_grad(double *PHF, double *PMP2,
                       double **hf_ginter, double **ginter);
    void overlap_cs_grad(double *WHF, double *WMP2,
                         double **hf_ginter, double **ginter);
    void compute_cs_grad();
  public:
    MBPT2(StateIn&);
    /** The KeyVal constructor.
        


        
reference
 This gives the reference wavefunction.
        It must be an object of type CLSCF for closed-shell molecules and
        HSOSSCF for open-shell molecules.  The is no default.

        
nfzc
 The number of frozen core orbitals.  The
        default is 0.  If no atoms have an atomic number greater than 30,
        then the number of orbitals to be frozen can be automatically
        determined by specifying nfzc = auto.

        
nfzv
 The number of frozen virtual orbitals.  The
        default is 0.

        
memory
 The amount of memory, in bytes, that each
        processor may use.

        
method
 This gives a string that must take on one
        of the values below.  The default is mp for closed-shell systems
        and zapt for open-shell systems.

        


          
mp
 Use Møller-Plesset perturbation theory.
          This is only valid for closed-shell systems.  Energies and
          gradients can be computed with this method.

          
opt1
 Use the OPT1 variant of open-shell
          perturbation theory.  Only energies can be computed for
          open-shell systems.

          
opt2
 Use the OPT2 variant of open-shell
          perturbation theory.  Only energies can be computed for
          open-shell systems.

          
zapt
 Use the ZAPT variant of open-shell
          perturbation theory.  Only energies can be computed for
          open-shell systems.

        


        
algorithm
 This gives a string that must take on
        one of the values given below.  The default is memgrp for
        closed-shell systems.  For open-shell systems v1 is used for a
        small number of processors and v2 is used otherwise.

        


          
memgrp
 Use the distributed shared memory
          algorithm (which uses a MemoryGrp object).  This is only valid
          for MP2 energies and gradients.

          
v1
 Use algorithm V1.  Only energies can be
          computed.  The maximum number of processors that can be utilized
          is the number of virtual orbitals.  This algorithm computes few
          integrals than the others, but has higher communication
          requirements.

          
v2
 Use algorithm V2.  Only energies can be
          computed.  The maximum number of processors that can be utilized
          is the number of shells.

          
v2lb
 Use a modified V2 algorithm that may
          compute more two electron integrals, but may get better load
          balance on the \f$O(n_\mathrm{basis}^5)\f$ part of the
          calculation.  Only energies can be computed.  This is recommended
          only for computations involving large molecules (where the
          transformation is dominant) on very many processors (approaching
          the number of shells).

        


        The v1 and v2 algorithms are discussed in Ida M. B. Nielsen and
        Edward T. Seidl, J. Comp. Chem. 16, 1301 (1995).  The memgrp
        algorithm is discussed in Ida M. B. Nielsen, Chem. Phys. Lett. 255,
        210 (1996).

        
memorygrp
 A MemoryGrp object is used by the memgrp
        algorithm.  If this is not given the program will try to find an
        appropriate default.

        
 */
    MBPT2(const Ref&);
    ~MBPT2();

    void save_data_state(StateOut&);

    Ref ref() { return reference_; }
    double ref_energy();
    double corr_energy();
    RefSCVector ref_energy_gradient();
    RefSCVector corr_energy_gradient();

    int nelectron();

    int nfzcore() const { return nfzc; };
    int nfzvirt() const { return nfzv; };

    RefSymmSCMatrix density();
    int spin_polarized();

    int gradient_implemented() const;
    int value_implemented() const;

    void symmetry_changed();

    // override compute's obsolete so we can call the reference's obsolete
    void obsolete();

    void print(std::ostream&o=ExEnv::out0()) const;
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/mbpt/mbpttest.cc0000644001335200001440000001254007732173617021133 0ustar  cljanssusers//
// mbpttest.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Ida Nielsen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef HAVE_CONFIG_H
#include 
#endif

#include 

#include 
#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 

#include 
#include 

#include 
#include 
#include 
#include 

#include 
#include 

#include 
#include 

#include 

using namespace std;
using namespace sc;

// Force linkages:
#ifndef __PIC__
static ForceLink fl0a;
static ForceLink fl0b;

static ForceLink fl0e;

static ForceLink fl1a;
static ForceLink fl1b;
static ForceLink fl1c;

static ForceLink fl2;
static ForceLink fl3;
static ForceLink fl4;
static ForceLink fl5;

static ForceLink fl6;
static ForceLink fl7;

# ifdef HAVE_SYSV_IPC
#   include 
    static ForceLink fl8;
# endif
static ForceLink fl9;
# ifdef HAVE_NX_H
#  include 
    static ForceLink fl10;
# endif
#endif

Ref tim;
Ref grp;

static Ref
init_mp(const Ref& keyval, int &argc, char **&argv)
{
  grp << keyval->describedclassvalue("message");

  if (grp.null()) grp = MessageGrp::initial_messagegrp(argc, argv);

  if (grp.null()) {
      grp << keyval->describedclassvalue("messagegrp");
    }

  if (grp.null()) grp = MessageGrp::get_default_messagegrp();

  if (grp.null()) {
    std::cerr << indent << "Couldn't initialize MessageGrp\n";
    abort();
    }

  MessageGrp::set_default_messagegrp(grp);

  Ref debugger; debugger << keyval->describedclassvalue(":debug");
  // Let the debugger know the name of the executable and the node
  if (debugger.nonnull()) {
    debugger->set_exec("mbpttest");
    debugger->set_prefix(grp->me());
    debugger->debug("curt is a hog");
  }
  
  tim = new ParallelRegionTimer(grp,"mbpttest",1,0);
  RegionTimer::set_default_regiontimer(tim);

  SCFormIO::set_printnode(0);
  SCFormIO::init_mp(grp->me());
  //SCFormIO::set_debug(1);

  SCFormIO::setindent(ExEnv::outn(), 2);
  SCFormIO::setindent(cerr, 2);
  
  return grp;
}

main(int argc, char**argv)
{
  const char *input =      (argc > 1)? argv[1] : SRCDIR "/mbpttest.in";
  const char *keyword =    (argc > 2)? argv[2] : "mole";
  const char *optkeyword = (argc > 3)? argv[3] : "opt";

  // open keyval input
  Ref rpkv(new ParsedKeyVal(input));

  init_mp(rpkv, argc, argv);

  tim->enter("input");
  
  int do_gradient = rpkv->booleanvalue("gradient");

  if (rpkv->exists("matrixkit")) {
    Ref kit; kit << rpkv->describedclassvalue("matrixkit");
    SCMatrixKit::set_default_matrixkit(kit);
    }
  
  struct stat sb;
  Ref mole;
  Ref opt;

  if (stat("mbpttest.ckpt",&sb)==0 && sb.st_size) {
    StateInBin si("mbpttest.ckpt");
    opt << SavableState::restore_state(si);
    mole << opt->function();
  } else {
    mole << rpkv->describedclassvalue(keyword);
    opt << rpkv->describedclassvalue(optkeyword);
    if (opt.nonnull()) {
      opt->set_checkpoint();
      opt->set_checkpoint_file("mbpttest.ckpt");
    }
  }

  tim->exit("input");

  if (mole.nonnull()) {
    ExEnv::out0() << indent << "energy: " << mole->energy() << endl;
    if (do_gradient && mole->gradient_implemented()) {
      if (opt.nonnull()) {
        opt->optimize();
      } else {
        mole->gradient().print("gradient");
      }
    } else if (mole->value_implemented()) {
      ExEnv::out0() << indent
           << scprintf("value of mole is %20.15f\n\n", mole->energy());
    }

  mole->print(ExEnv::out0());
  }

  StateOutBin so("mbpttest.wfn");
  SavableState::save_state(mole.pointer(),so);
  
  tim->print(ExEnv::out0());

  tim = 0;
  grp = 0;
  RegionTimer::set_default_regiontimer(0);
  MessageGrp::set_default_messagegrp(0);
  return 0;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
����������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbpt/mbpttest.in����������������������������������������������������0000644�0013352�0000144�00000020146�07731713023�021143� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������
% for mpqcic

mpqc:(
  frozen_docc = 1
  frozen_uocc = 1
)

default:(
  % for open shell
  %opentype = highspin
  %docc = 3
  %socc = 2
  %mp2 = yes
  %dertype = none

  % for closed shell
  mp2 = yes
  dertype = first

  basis = $:basis
  molecule = $:molecule
)

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

gradient = yes
nproc = 2
coor = $:symcoor
message = $:message1
basis = $:sto3gbasis
basis_matrixkit = $:localmatrixkit
% open shell
%molecule = $:ch2_c1
%reference = $:hsosscf_reference
% closed shell
molecule = $:water_c1
reference = $:clscf_reference

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%
% molecular energy
%
%

mole: (
  % Function
  value_accuracy = 1e-9
  gradient_accuracy = 1e-7

  % MolecularEnergy input
  molecule = $:molecule
  basis = $:basis

  % comment out coor if molecule is an atom
  coor = $:coor

  % MBPT2
  debug = no
  reference = $:reference
  nfzc = 1
  nfzv = 1
)

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%
% reference energy
%
%

hsosscf_reference: (
  matrixkit = $:localmatrixkit
  memory=32000000
  value_accuracy = 1e-9
  gradient_accuracy = 1e-7

  % MolecularEnergy input
  molecule = $:molecule
  basis = $:basis

  % SCF input
  %total_charge = 1
  %maxiter=2
  extrap: (
    n = 4
  )

  %guess_wavefunction = "scftest.wfn"
  %guess_wavefunction = $:hsosscf_guess
)

hsosscf_guess: (
  integral_storage=32000000
  value_accuracy = 1e-7
  molecule = $:molecule
  coor = $:coor

  basis = $:basis
)

clscf_reference: (
  matrixkit = $:localmatrixkit
  memory=32000000
  value_accuracy = 1e-9
  gradient_accuracy = 1e-7

  % MolecularEnergy input
  molecule = $:molecule
  basis = $:basis

  % SCF input
  %total_charge = 1
  %maxiter=2
  extrap: (
    n = 4
  )

  %guess_wavefunction = "scftest.wfn"
  %guess_wavefunction = $:guess
)

clscf_guess: (
  integral_storage=32000000
  value_accuracy = 1e-7
  molecule = $:molecule
  coor = $:coor

  basis = $:basis
)

xopt: (
  convergence = 1.0e-6
  max_iterations = 2
  function = $:mole
  transition_state=no
  update:()
)

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%
% basis sets
%
sto3gbasis: (
  molecule = $:molecule
  name = "STO-3G"
  matrixkit = $:basis_matrixkit
)

321gbasis: (
  molecule = $:molecule
  name = "3-21G"
  matrixkit = $:basis_matrixkit
)

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%
% matrix kits
%
localmatrixkit: (
  messagegrp = $:message
)

replmatrixkit: (
  messagegrp = $:message
)

distmatrixkit: (
  messagegrp = $:message
)

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%
% message types
%

xdebug: (
)

%message1: ()

messageShm: (
  n = $:nproc
)

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%
% internal coordinate types
%

redcoor: (
  molecule = $:molecule
)

symcoor: (
  molecule = $:molecule
)

cartcoor: (
  molecule = $:molecule
)

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%
% a few molecules
%

ch2_c1: (
  symmetry=c1
  { atoms geometry } = {
      C  [   0.0  0.0   0.0 ]
      H  [   1.5  0.0   1.0 ]
      H  [  -1.5  0.0   1.0 ]
  }
)

h2_c1: (
  symmetry=c1
  { atoms geometry } = {
      H  [  0.0  0.0   0.5 ]
      H  [  0.0  0.0  -0.5 ]
  }
)

ch2: (
  symmetry=c2v
  { atoms geometry } = {
      C  [   0.0  0.0   0.0 ]
      H  [   1.5  0.0   1.0 ]
  }
)

coh2: (
  symmetry=c2v
  { atoms geometry } = {
      c  [   0.0           0.0   0.1879589819 ]
      o  [   0.0           0.0   2.4872263970 ]
      h  [   1.7507128195  0.0  -0.9375926894 ]
  }
)

cscoh2: (
  symmetry=cs
  { atoms geometry } = {
      c  [   0.0   0.1879589819 0.0 ]
      o  [   0.0   2.4872263970 0.0 ]
      h  [   0.1  -0.9375926894 1.7507128195 ]
  }
)

tmmc1: (
  symmetry=c1
  { atoms geometry } = {
      c     [  2.8345899953    0.0000000000    0.0000000000 ]
      c     [ -1.4172949976   -2.4548269452    0.0000000000 ]
      c     [ -1.4172949976    2.4548269452    0.0000000000 ]
      c     [  0.0000000000    0.0000000000    0.0000000000 ]
      h     [  3.7794533270    1.7007539972    0.0000000000 ]
      h     [ -0.4168304964   -4.1234795922    0.0000000000 ]
      h     [ -3.3626228306    2.4227255950    0.0000000000 ]
      h     [  3.7794533270   -1.7007539972    0.0000000000 ]
      h     [ -3.3626228306   -2.4227255950    0.0000000000 ]
      h     [ -0.4168304964    4.1234795922    0.0000000000 ]
  }
)

tmm: (
  symmetry=d3h
  { atoms geometry } = {
      c     [  2.8345899953    0.0000000000    0.0000000000 ]
      c     [  0.0000000000    0.0000000000    0.0000000000 ]
      h     [  3.7794533270    1.7007539972    0.0000000000 ]
  }
)

ozone_c1: (
  symmetry=c1
  { atoms geometry } = {
      o    [  1.5000000000    0.0000000000    0.0000000000 ]
      o    [ -0.7500000000   -1.2990381057    0.0000000000 ]
      o    [ -0.7500000000    1.2990381057    0.0000000000 ]
  }
)

ozone: (
  symmetry=d3h
  { atoms geometry } = {
      o    [  1.5000000000    0.0000000000    0.0000000000 ]
  }
)

h3op_c1: (
  symmetry=c1
  { atoms geometry } = {
      h    [  1.5000000000    0.0000000000    1.0000000000 ]
      h    [ -0.7500000000   -1.2990381057    1.0000000000 ]
      h    [ -0.7500000000    1.2990381057    1.0000000000 ]
      o    [  0.0000000000    0.0000000000    0.0000000000 ]
  }
)

h3op: (
  symmetry=c3v
  { atoms geometry } = {
      h    [  1.5000000000    0.0000000000    1.0000000000 ]
      o    [  0.0000000000    0.0000000000    0.0000000000 ]
  }
)

water_c1: (
  symmetry=c1
  { atoms geometry } = {
      O    [  0.0000000000    0.0000000000    0.0000000000 ]
      H    [  1.5000000000    0.0000000000    1.0000000000 ]
      H    [ -1.5000000000    0.0000000000    1.0000000000 ]
  }
)

water: (
  symmetry=c2v
  { atoms geometry } = {
      H    [  1.5000000000    0.0000000000    1.0000000000 ]
      O    [  0.0000000000    0.0000000000    0.0000000000 ]
  }
)

mikes: (
  symmetry=c1
  angstrom=yes

  { atoms geometry } = {
      C    [  1.5264761842   0.7979554539  -0.7060764810 ]
      C    [  1.5305772465   0.8533225498   0.6287581632 ]
      H    [  2.3921398065   0.9183857280  -1.3318650729 ]
      C    [  0.2063903267   0.5538002045  -1.2025623218 ]
      C    [ -0.7592309850   0.4432457133  -0.0472638701 ]
      C    [  0.1503040809   0.6410292723   1.2015558449 ]
      H    [  2.3964716664   1.0238903635   1.2418818332 ]
      H    [ -0.0754056888   0.4828428287  -2.2350323301 ]
      C    [ -1.5765612268  -0.8698360370  -0.0394581253 ]
      H    [  0.1250820544  -0.2210229150   1.8635233775 ]
      H    [ -0.1687964389   1.4925110897   1.7974350145 ]
      H    [ -1.4819274216   1.2564220506  -0.0978851281 ]
      C    [ -0.7597689491  -2.1289639908  -0.0229696422 ]
      H    [ -2.2160135189  -0.8722338850  -0.9195635787 ]
      H    [ -2.2401845905  -0.8546904115   0.8219769877 ]
      H    [ -0.2565439149  -2.4488485392  -0.9168923791 ]
      H    [ -0.3839420181  -2.5205753061   0.9045198698 ]
  }
)

he: (
  symmetry=c1
  { atoms geometry } = {
     he [ 0 0 0 ]
  }
)

silethc1: (
  symmetry = c1
  { atoms geometry } = {
    si  [-2.50929705  0.00000000  0.00000000]
    si  [ 2.50929705  0.00000000  0.00000000]
    c   [ 0.00000000 -2.57103777  0.00000000]
    c   [ 0.00000000  2.57103777  0.00000000]
    h   [ 0.00000000 -3.78418965  1.65770850]
    h   [ 0.00000000  3.78418965 -1.65770850]
    h   [ 0.00000000  3.78418965  1.65770850]
    h   [ 0.00000000 -3.78418965 -1.65770850]
    h   [-4.13743057  0.00000000  2.26831382]
    h   [ 4.13743057  0.00000000 -2.26831382]
    h   [ 4.13743057  0.00000000  2.26831382]
    h   [-4.13743057  0.00000000 -2.26831382]
  }
)

sileth: (
  symmetry = d2h
  { atoms geometry } = {
    si  [-2.50929705  0.00000000  0.00000000]
    c   [ 0.00000000 -2.57103777  0.00000000]
    h   [ 0.00000000 -3.78418965  1.65770850]
    h   [-4.13743057  0.00000000  2.26831382]
  }
)

%
% Local Variables:
% mode: keyval
% End:
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbpt/mp2extrap.cc���������������������������������������������������0000644�0013352�0000144�00000013613�07452522322�021203� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// mp2extrap.cc
//
// Copyright (C) 1998 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

/////////////////////////////////////////////////////////////////
// MP2BasisExtrap

static ClassDesc MP2BasisExtrap_cd(
  typeid(MP2BasisExtrap),"MP2BasisExtrap",1,"public SumMolecularEnergy",
  0, create, create);

MP2BasisExtrap::MP2BasisExtrap(const Ref &keyval):
  SumMolecularEnergy(keyval)
{
  if (n_ != 3) {
      ExEnv::out0() << "ERROR: MP2BasisExtrap: require exactly 3 energies"
           << endl;
      abort();
    }

  // the first row of the inverse of a gives the coefficients
  //a = [ 1, -1/81,  -1/243;
  //      1, -1/256, -1/1024;
  //      1, -1/625, -1/3125; ]
  if (!keyval->exists("coef",0)
      &&!keyval->exists("coef",1)
      &&!keyval->exists("coef",2)) {
    coef_[0] =  0.184090909090909;
    coef_[1] = -1.551515151515153;
    coef_[2] =  2.367424242424244;
    }

  MBPT2 *mbpt[3];
  if ((mbpt[0] = dynamic_cast(mole_[0].pointer())) == 0
      ||(mbpt[1] = dynamic_cast(mole_[1].pointer())) == 0
      ||(mbpt[2] = dynamic_cast(mole_[2].pointer())) == 0) {
      ExEnv::out0() << "ERROR: MP2BasisExtrap: need MBPT2 objects"
           << endl;
      abort();
    }
  if (strcmp(mbpt[0]->basis()->name(),"cc-pVDZ")
      ||strcmp(mbpt[1]->basis()->name(),"cc-pVTZ")
      ||strcmp(mbpt[2]->basis()->name(),"cc-pVQZ")) {
      ExEnv::out0() << "WARNING: MP2BasisExtrap:" << endl
           << "  given basis sets: "
           << mbpt[0]->basis()->name() << ", "
           << mbpt[1]->basis()->name() << ", "
           << mbpt[2]->basis()->name() << endl
           << "  but prefer cc-pVDZ, cc-pVTZ, cc-pVQZ" << endl;
    }
}

MP2BasisExtrap::MP2BasisExtrap(StateIn&s):
  SumMolecularEnergy(s)
{
}

void
MP2BasisExtrap::save_data_state(StateOut&s)
{
  SumMolecularEnergy::save_data_state(s);
}

MP2BasisExtrap::~MP2BasisExtrap()
{
}

void
MP2BasisExtrap::compute()
{
  int i;

  MBPT2 *mbpt2[3];
  mbpt2[0] = dynamic_cast(mole_[0].pointer());
  mbpt2[1] = dynamic_cast(mole_[1].pointer());
  mbpt2[2] = dynamic_cast(mole_[2].pointer());

  int *old_do_value = new int[n_];
  int *old_do_gradient = new int[n_];
  int *old_do_hessian = new int[n_];

  for (i=0; ido_value(value_.compute());
  for (i=0; ido_gradient(gradient_.compute());
  for (i=0; ido_hessian(hessian_.compute());

  ExEnv::out0() << indent
       << "MP2BasisExtrap: compute" << endl;

  ExEnv::out0() << incindent;

  if (value_needed()) {
      double val = 0.0;
      double accuracy = 0.0;
      for (i=0; icorr_energy();
          if (mbpt2[i]->actual_value_accuracy() > accuracy)
              accuracy = mbpt2[i]->actual_value_accuracy();
        }
      val += mbpt2[2]->ref_energy();
      ExEnv::out0() << endl << indent
           << "MP2BasisExtrap =" << endl;
      for (i=0; icorr_energy())
               << endl;
        }
      ExEnv::out0() << indent
           << scprintf("  + % 16.12f",
                       mbpt2[2]->ref_energy())
           << endl;
      ExEnv::out0() << indent
           << scprintf("  = % 16.12f", val) << endl;
      set_energy(val);
      set_actual_value_accuracy(accuracy);
    }
  if (gradient_needed()) {
      RefSCVector gradientvec = matrixkit()->vector(moldim());
      gradientvec->assign(0.0);
      double accuracy = 0.0;
      for (i=0; icorr_energy_gradient());
          if (mbpt2[i]->actual_gradient_accuracy() > accuracy)
              accuracy = mbpt2[i]->actual_gradient_accuracy();
        }
      gradientvec.accumulate(mbpt2[2]->ref_energy_gradient());
      print_natom_3(mbpt2[2]->gradient(),
                    "Total MP2 Gradient with Largest Basis Set");
      print_natom_3(gradientvec,"Total Extrapolated MP2 Gradient");
      set_gradient(gradientvec);
      set_actual_gradient_accuracy(accuracy);
    }
  if (hessian_needed()) {
    ExEnv::out0()
                 << "ERROR: MP2BasisExtrap: cannot do hessian" << endl;
    abort();
    }

  ExEnv::out0() << decindent;

  for (i=0; ido_value(old_do_value[i]);
  for (i=0; ido_gradient(old_do_gradient[i]);
  for (i=0; ido_hessian(old_do_hessian[i]);

  delete[] old_do_value;
  delete[] old_do_gradient;
  delete[] old_do_hessian;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
���������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbpt/mp2extrap.h����������������������������������������������������0000644�0013352�0000144�00000002702�07452522322�021042� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// mp2extrap.h
//
// Copyright (C) 1998 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_mbpt_mp2extrap_h
#define _chemistry_qc_mbpt_mp2extrap_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

namespace sc {

class MP2BasisExtrap: public SumMolecularEnergy {
  protected:
    void compute();
  public:
    MP2BasisExtrap(const Ref &);
    MP2BasisExtrap(StateIn&);
    ~MP2BasisExtrap();

    void save_data_state(StateOut&);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
��������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbpt/util.cc��������������������������������������������������������0000644�0013352�0000144�00000010607�07452522322�020236� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// util.cc
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

using namespace sc;

BiggestContribs::BiggestContribs(int nindex, int maxcontrib)
{
  maxcontrib_  = maxcontrib;
  nindex_ = nindex;

  vals_ = new double[maxcontrib_];

  indices_ = new int*[maxcontrib_];
  for (int i=0; i=0.0?val:-val);
  int contrib = 0;
  for (i=ncontrib_-1; i>=0; i--) {
      double fabstmp = (vals_[i]>=0.0?vals_[i]:-vals_[i]);
      if (fabsval > fabstmp) {
          contrib = 1;
          if (i < maxcontrib_-1) {
              vals_[i+1] = vals_[i];
              memcpy(indices_[i+1], indices_[i], nindex_*sizeof(int));
            }
          vals_[i] = val;
          memcpy(indices_[i], ii, nindex_*sizeof(int));
        }
      else {
          break;
        }
    }
  if (ncontrib_ < maxcontrib_) {
      if (!contrib) {
          vals_[ncontrib_] = val;
          memcpy(indices_[ncontrib_], ii, nindex_*sizeof(int));
        }
      ncontrib_++;
    }
}

void
BiggestContribs::combine(const Ref &grp)
{
  int i;
  int n = grp->n();
  int me = grp->me();
  // allocate array to store the number of contribs from each node
  int *ncontrib_each = new int[n];
  memset(ncontrib_each, 0, n*sizeof(int));
  ncontrib_each[me] = ncontrib_;
  grp->sum(ncontrib_each,n);

  // compute the total number of contribs and my offset for contrib data
  int ncontrib_all = 0;
  int contrib_offset = 0;
  for (i=0; isum(vals_all, ncontrib_all);
  grp->sum(indices_all[0], ncontrib_all*nindex_);

  ncontrib_ = 0;
  for (i=0; i
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_mbpt_util_h
#define _chemistry_qc_mbpt_util_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

namespace sc {

class BiggestContribs {
  private:
    int nindex_;
    int **indices_;
    double *vals_;
    int ncontrib_;
    int maxcontrib_;
  public:
    BiggestContribs(int nindex, int maxcontrib);
    ~BiggestContribs();
    double val(int i) { return vals_[i]; }
    int ncontrib() { return ncontrib_; }
    const int *indices(int i) { return indices_[i]; }
    void insert(double val, const int *);
    void insert(double val, int i0, int i1);
    void insert(double val, int i0, int i1, int i2, int i3);
    void insert(double val, int i0, int i1, int i2, int i3, int i4);
    void combine(const Ref &grp);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/������������������������������������������������������������0000755�0013352�0000144�00000000000�10410320741�017260� 5����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/Makefile����������������������������������������������������0000644�0013352�0000144�00000004757�10175272511�020746� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#
# Makefile
#
# Copyright (C) 2001 Edward Valeev
#
# Author: Edward Valeev 
# Maintainer: EV
#
# This file is part of the SC Toolkit.
#
# The SC Toolkit is free software; you can redistribute it and/or modify
# it under the terms of the GNU Library General Public License as published by
# the Free Software Foundation; either version 2, or (at your option)
# any later version.
#
# The SC Toolkit is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
# GNU Library General Public License for more details.
#
# You should have received a copy of the GNU Library General Public License
# along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
# the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
#
# The U.S. Government is granted a limited license as per AL 91-7.
#

TOPDIR=../../../../..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif

include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile

TARGET_TO_MAKE = libSCmbptr12
BIN_OR_LIB = LIB

CXXSRCS = mbptr12.cc \
  r12ia.cc r12ia_memgrp.cc \
  r12ia_node0file.cc \
  vxb_eval_info.cc \
  compute_energy_a.cc mp2r12_energy.cc \
  multipole_ints.cc ri_basis.cc \
  moindexspace.cc pairiter.cc \
  transform_factory.cc transform_tbint.cc \
  transform_ijxy.cc transform_ixjy.cc transform_ikjy.cc \
  transform_123inds.cc transform_13inds.cc transform_12inds.cc \
  compute_ixjy.cc compute_ikjy.cc compute_ijxy.cc \
  r12int_eval.cc compute_a_gebc.cc compute_a_gebc_abs1.cc \
  coulomb.cc exchange.cc fock.cc ebc_contribs.cc gbc_contribs.cc \
  compute_a_gebc_vbs.cc compute_vxb_a_symm.cc compute_vxb_a_asymm.cc \
  dualbasis_mp2.cc r12_amps.cc compute_amps.cc \
  twobodygrid.cc svd.cc

ifeq ($(HAVE_MPIIO),yes)
  CXXSRCS += r12ia_mpiiofile.cc
endif

LIBOBJ= $(CXXSRCS:%.cc=%.$(OBJSUF)) $(CSRCS:%.c=%.$(OBJSUF))

default:: $(DEPENDINCLUDE)

include $(SRCDIR)/$(TOPDIR)/lib/GlobalRules

$(LIBOBJ:.$(OBJSUF)=.d): $(DEPENDINCLUDE)
ifneq ($(DODEPEND),no)
include $(LIBOBJ:.$(OBJSUF)=.d)
endif

LIBS = $(shell $(LISTLIBS) $(INCLUDE) $(SRCDIR)/LIBS.h)

mbptr12test:: mbptr12test.$(OBJSUF) $(LIBS)
	$(LTLINK) $(CXX) $(LDFLAGS) -o mbptr12test $^ $(SYSLIBS) $(LTLINKBINOPTS)

mbptr12test.$(OBJSUF): mbptr12test.cc
	$(LTCOMP) $(CXX) $(CXXFLAGS) $(CPPFLAGS) -DSRCDIR=\"$(SRCDIR)\" -c $<


transform_123inds.$(OBJSUF) transform_123inds.d: f77sym.h

f77sym.h: f77sym.in
	$(MKF77SYM) $< $@

distclean::
	/bin/rm -f f77sym.h
�����������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/LIBS.h������������������������������������������������������0000644�0013352�0000144�00000000505�07712517542�020204� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������libSCmbptr12.LIBSUF
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/coulomb.cc��������������������������������������������������0000644�0013352�0000144�00000012217�10174263041�021240� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// coulomb.cc
//
// Copyright (C) 2004 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 
#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

RefSCMatrix
R12IntEval::coulomb_(const Ref& occ_space, const Ref& bra_space,
                     const Ref& ket_space)
{
  Ref msg = r12info()->msg();
  const int num_te_types = 1;
  enum te_types {eri=0};

  tim_enter("coulomb");

  int me = msg->me();
  int nproc = msg->n();
  ExEnv::out0() << endl << indent
	       << "Entered Coulomb matrix evaluator" << endl;
  ExEnv::out0() << incindent;

  // Do the AO->MO transform
  Ref tfactory = r12info_->tfactory();
  // Gaussians are real, hence occ_space and bra_space can be swapped
  tfactory->set_spaces(occ_space,occ_space,
                       bra_space,ket_space);
  Ref mnxy_tform = tfactory->twobody_transform_12("(mn|xy)");
  mnxy_tform->set_num_te_types(num_te_types);
  mnxy_tform->compute();
  Ref mnxy_acc = mnxy_tform->ints_acc();

  const int nocc = occ_space->rank();
  const int nbra = bra_space->rank();
  const int nket = ket_space->rank();
  const int nbraket = nbra*nket;

  ExEnv::out0() << indent << "Begin computation of Coulomb matrix" << endl;
  if (debug_) {
    ExEnv::out0() << indent << "nbra = " << nbra << endl;
    ExEnv::out0() << indent << "nket = " << nket << endl;
    ExEnv::out0() << indent << "nocc = " << nocc << endl;
  }

  // Compute the number of tasks that have full access to the integrals
  // and split the work among them
  vector proc_with_ints;
  int nproc_with_ints = tasks_with_ints_(mnxy_acc,proc_with_ints);
  
  //////////////////////////////////////////////////////////////
  //
  // Evaluation of the coulomb matrix proceeds as follows:
  //
  //    loop over batches of mm, 0<=mhas_access(me)) {

    for(int m=0; mretrieve_pair_block(m,m,R12IntsAcc::eri);
      tim_exit("MO ints retrieve");

      if (debug_)
        ExEnv::outn() << indent << "task " << me << ": obtained mm block" << endl;

      const double one = 1.0;
      const int unit_stride = 1;
      F77_DAXPY(&nbraket,&one,mmxy_buf_eri,&unit_stride,J_xy,&unit_stride);

      mnxy_acc->release_pair_block(m,m,R12IntsAcc::eri);
    }
  }
  // Tasks that don't do any work here still need to create these timers
  tim_enter("MO ints retrieve");
  tim_exit("MO ints retrieve");

  ExEnv::out0() << indent << "End of computation of Coulomb matrix" << endl;
  mnxy_acc->deactivate();

  msg->sum(J_xy,nbraket);

  RefSCMatrix J(bra_space->coefs()->coldim(), ket_space->coefs()->coldim(), bra_space->coefs()->kit());
  J.assign(J_xy);
  delete[] J_xy;
  
  ExEnv::out0() << decindent;
  ExEnv::out0() << indent << "Exited Coulomb matrix evaluator" << endl;
  tim_exit("coulomb");
  
  return J;
}

////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/blas.h������������������������������������������������������0000644�0013352�0000144�00000000730�10102007552�020352� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������extern "C" {
#include 

extern void F77_DGEMM(const char*, const char*, const int*,
const int*, const int*, const double*, const double*, const int*,
const double*, const int*, const double*, double*, const int*);

extern void F77_DAXPY(const int* n, const double* da, const double* dx,
const int* incx, double* dy, const int* incy);

extern double F77_DDOT(const int* n, const double* dx, const int* incx,
double* dy, const int* incy);

}

����������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/compute_a_gebc.cc�������������������������������������������0000644�0013352�0000144�00000037164�10256302137�022545� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// compute_a_gebc.cc
//
// Copyright (C) 2004 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

#define PRINT4Q_MP2 0
#define PRINT_R12_INTERMED 0

#define COMPUTE_AB_BLOCK_ONLY 0
#define COMPUTE_MA_BLOCK_ONLY 0

void
R12IntEval::obs_contrib_to_VXB_gebc_vbseqobs_()
{
  if (evaluated_)
    return;
  LinearR12::ABSMethod abs_method = r12info_->abs_method();
  Ref msg = r12info_->msg();
  Ref mem = r12info_->mem();
  Ref thr = r12info_->thr();
  const int num_te_types = 3;
  enum te_types {eri=0, r12=1, r12t1=2};

  tim_enter("mp2-r12a intermeds");

  int me = msg->me();
  int nproc = msg->n();
  
  ExEnv::out0() << endl << indent
                << "Entered OBS A (GEBC) intermediates evaluator" << endl;
  ExEnv::out0() << incindent;

  // Do the AO->MO transform
  Ref ipjq_tform = get_tform_("(ip|jq)");
  Ref ipjq_acc = ipjq_tform->ints_acc();
  if (!ipjq_acc->is_committed()) {
    ipjq_tform->set_num_te_types(num_te_types);
    ipjq_tform->compute();
  }
  if (num_te_types != ipjq_acc->num_te_types())
    throw std::runtime_error("R12IntEval::obs_contrib_to_VXB_gebc() -- number of MO integral types is wrong");

  int nocc = r12info_->nocc();
  int nocc_act = r12info_->nocc_act();
  int nfzc = r12info_->nfzc();
  int nfzv = r12info_->nfzv();
  int noso = r12info_->mo_space()->rank();
  int nvir  = noso - nocc;

  /*--------------------------------
    Compute MP2-R12/A intermediates
    and collect on node0
   --------------------------------*/
  ExEnv::out0() << indent << "Begin computation of intermediates" << endl;
  tim_enter("intermediates");
  SpatialMOPairIter_eq ij_iter(r12info_->act_occ_space());
  SpatialMOPairIter_eq kl_iter(r12info_->act_occ_space());
  int naa = ij_iter.nij_aa();          // Number of alpha-alpha pairs (i > j)
  int nab = ij_iter.nij_ab();          // Number of alpha-beta pairs
  if (debug_) {
    ExEnv::out0() << indent << "naa = " << naa << endl;
    ExEnv::out0() << indent << "nab = " << nab << endl;
  }

  // Compute intermediates
  if (debug_)
    ExEnv::out0() << indent << "Ready to compute MP2-R12/A (GEBC) intermediates" << endl;

  // Compute the number of tasks that have full access to the integrals
  // and split the work among them
  vector proc_with_ints;
  int nproc_with_ints = tasks_with_ints_(ipjq_acc,proc_with_ints);

  
  //////////////////////////////////////////////////////////////
  //
  // Evaluation of the intermediates proceeds as follows:
  //
  //    loop over batches of kl, k >= l,  0<=k,l=j, 0<=i,jbasis() != r12info_->basis_ri());
  double pfac_xy_1, pfac_xy_2;
  if (two_basis_form &&
      ( abs_method == LinearR12::ABS_ABS ||
        abs_method == LinearR12::ABS_ABSPlus ) ) {
    pfac_xy_1 = 0.5;
    pfac_xy_2 = -0.5;
  }
  else {
    pfac_xy_1 = 0.5;
    pfac_xy_2 = 0.5;
  }
  
  if (ipjq_acc->has_access(me)) {

    for(kl_iter.start();int(kl_iter);kl_iter.next()) {

      const int kl = kl_iter.ij();
      // Figure out if this task will handle this kl
      int kl_proc = kl%nproc_with_ints;
      if (kl_proc != proc_with_ints[me])
        continue;
      const int k = kl_iter.i();
      const int l = kl_iter.j();
      const int kl_aa = kl_iter.ij_aa();
      const int kl_ab = kl_iter.ij_ab();
      const int lk_ab = kl_iter.ij_ba();

      if (debug_)
        ExEnv::outn() << indent << "task " << me << ": working on (k,l) = " << k << "," << l << " " << endl;

      // Get (|1/r12|), (|r12|), and (|[r12,T1]|) integrals
      tim_enter("MO ints retrieve");
      double *klxy_buf_eri = ipjq_acc->retrieve_pair_block(k,l,R12IntsAcc::eri);
      double *klxy_buf_r12 = ipjq_acc->retrieve_pair_block(k,l,R12IntsAcc::r12);
      double *klxy_buf_r12t1 = ipjq_acc->retrieve_pair_block(k,l,R12IntsAcc::r12t1);
      double *lkxy_buf_r12t1 = ipjq_acc->retrieve_pair_block(l,k,R12IntsAcc::r12t1);
      tim_exit("MO ints retrieve");

      if (debug_)
        ExEnv::outn() << indent << "task " << me << ": obtained kl blocks" << endl;

      // Compute MP2 energies
      RefDiagSCMatrix act_occ_evals = r12info_->act_occ_space()->evals();
      RefDiagSCMatrix all_evals = r12info_->obs_space()->evals();
      double emp2_aa = 0.0;
      double emp2_ab = 0.0;
      for(int a=nocc; aretrieve_pair_block(i,j,R12IntsAcc::r12);
        tim_exit("MO ints retrieve");

        if (debug_)
          ExEnv::outn() << indent << "task " << me << ": obtained ij blocks" << endl;


        tim_enter("MO ints contraction");
        double Vaa_ijkl, Vab_ijkl, Vab_jikl, Vab_ijlk, Vab_jilk;
        double Xaa_ijkl, Xab_ijkl, Xab_jikl, Xab_ijlk, Xab_jilk;
        double Taa_ijkl, Tab_ijkl, Tab_jikl, Tab_ijlk, Tab_jilk;
        Vaa_ijkl = Vab_ijkl = Vab_jikl = Vab_ijlk = Vab_jilk = 0.0;
        Xaa_ijkl = Xab_ijkl = Xab_jikl = Xab_ijlk = Xab_jilk = 0.0;
        Taa_ijkl = Tab_ijkl = Tab_jikl = Tab_ijlk = Tab_jilk = 0.0;

        for(int y=0;y= nocc)
            pfac_xy = pfac_xy_1;
          else
            pfac_xy = pfac_xy_2;
          for(int x=0;x= nocc)
                pfac_xy = pfac_xy_1;
              else
                pfac_xy = pfac_xy_2;
            }
#endif
#if COMPUTE_MA_BLOCK_ONLY
            if ((y < nocc && x < nocc) ||
                (y >= nocc && x >= nocc)) {
              pfac_xy = 0.0;
            }
            else {
              pfac_xy = 0.5;
            }
#endif
            
            int yx_offset = y*noso+x;
            int xy_offset = x*noso+y;
            double ij_r12_xy = ijxy_buf_r12[xy_offset];
            double ij_r12_yx = ijxy_buf_r12[yx_offset];
            double kl_eri_xy = klxy_buf_eri[xy_offset];
            double kl_eri_yx = klxy_buf_eri[yx_offset];
            Vab_ijkl -= pfac_xy * (ij_r12_xy * kl_eri_xy + ij_r12_yx * kl_eri_yx);
            if (ij_ab != ji_ab)
              Vab_jikl -= pfac_xy * (ij_r12_yx * kl_eri_xy + ij_r12_xy * kl_eri_yx);
            if (kl_ab != lk_ab)
              Vab_ijlk -= pfac_xy * (ij_r12_xy * kl_eri_yx + ij_r12_yx * kl_eri_xy);
            if (ij_ab != ji_ab && kl_ab != lk_ab) {
              Vab_jilk -= pfac_xy * (ij_r12_yx * kl_eri_yx + ij_r12_xy * kl_eri_xy);
            }
            if (ij_aa != -1 && kl_aa != -1) {
              Vaa_ijkl -= pfac_xy * (ij_r12_xy - ij_r12_yx)*(kl_eri_xy - kl_eri_yx);
            }
            double kl_r12_xy = klxy_buf_r12[xy_offset];
            double kl_r12_yx = klxy_buf_r12[yx_offset];
            Xab_ijkl -= pfac_xy * (ij_r12_xy * kl_r12_xy + ij_r12_yx * kl_r12_yx);
            if (ij_ab != ji_ab)
              Xab_jikl -= pfac_xy * (ij_r12_yx * kl_r12_xy + ij_r12_xy * kl_r12_yx);
            if (kl_ab != lk_ab)
              Xab_ijlk -= pfac_xy * (ij_r12_xy * kl_r12_yx + ij_r12_yx * kl_r12_xy);
            if (ij_ab != ji_ab && kl_ab != lk_ab) {
              Xab_jilk -= pfac_xy * (ij_r12_yx * kl_r12_yx + ij_r12_xy * kl_r12_xy);
            }
            if (ij_aa != -1 && kl_aa != -1) {
              Xaa_ijkl -= pfac_xy * (ij_r12_xy - ij_r12_yx)*(kl_r12_xy - kl_r12_yx);
            }
            double kl_r12t1_xy = klxy_buf_r12t1[xy_offset];
            double kl_r12t1_yx = klxy_buf_r12t1[yx_offset];
            double lk_r12t1_xy = lkxy_buf_r12t1[xy_offset];
            double lk_r12t1_yx = lkxy_buf_r12t1[yx_offset];
            double kl_Tr12_xy = -kl_r12t1_xy-lk_r12t1_yx;
            double kl_Tr12_yx = -kl_r12t1_yx-lk_r12t1_xy;
            Tab_ijkl += pfac_xy * (ij_r12_xy * kl_Tr12_xy + ij_r12_yx * kl_Tr12_yx);
            if (ij_ab != ji_ab)
              Tab_jikl += pfac_xy * (ij_r12_yx * kl_Tr12_xy + ij_r12_xy * kl_Tr12_yx);
            if (kl_ab != lk_ab)
              Tab_ijlk += pfac_xy * (ij_r12_xy * kl_Tr12_yx + ij_r12_yx * kl_Tr12_xy);
            if (ij_ab != ji_ab && kl_ab != lk_ab) {
              Tab_jilk += pfac_xy * (ij_r12_yx * kl_Tr12_yx + ij_r12_xy * kl_Tr12_xy);
            }
            if (ij_aa != -1 && kl_aa != -1) {
              Taa_ijkl += pfac_xy * (ij_r12_xy - ij_r12_yx)*(kl_Tr12_xy - kl_Tr12_yx);
            }
          }
        }
        Vab_.accumulate_element(ij_ab,kl_ab,Vab_ijkl);
        if (ij_ab != ji_ab)
          Vab_.accumulate_element(ji_ab,kl_ab,Vab_jikl);
        if (kl_ab != lk_ab)
          Vab_.accumulate_element(ij_ab,lk_ab,Vab_ijlk);
        if (ij_ab != ji_ab && kl_ab != lk_ab)
          Vab_.accumulate_element(ji_ab,lk_ab,Vab_jilk);
        if (ij_aa != -1 && kl_aa != -1)
          Vaa_.accumulate_element(ij_aa,kl_aa,Vaa_ijkl);
        Xab_.accumulate_element(ij_ab,kl_ab,Xab_ijkl);
        if (ij_ab != ji_ab)
          Xab_.accumulate_element(ji_ab,kl_ab,Xab_jikl);
        if (kl_ab != lk_ab)
          Xab_.accumulate_element(ij_ab,lk_ab,Xab_ijlk);
        if (ij_ab != ji_ab && kl_ab != lk_ab)
          Xab_.accumulate_element(ji_ab,lk_ab,Xab_jilk);
        if (ij_aa != -1 && kl_aa != -1)
          Xaa_.accumulate_element(ij_aa,kl_aa,Xaa_ijkl);
        Bab_.accumulate_element(ij_ab,kl_ab,Tab_ijkl);
        if (ij_ab != ji_ab)
          Bab_.accumulate_element(ji_ab,kl_ab,Tab_jikl);
        if (kl_ab != lk_ab)
          Bab_.accumulate_element(ij_ab,lk_ab,Tab_ijlk);
        if (ij_ab != ji_ab && kl_ab != lk_ab)
          Bab_.accumulate_element(ji_ab,lk_ab,Tab_jilk);
        if (ij_aa != -1 && kl_aa != -1)
          Baa_.accumulate_element(ij_aa,kl_aa,Taa_ijkl);
        tim_exit("MO ints contraction");

#if PRINT_R12_INTERMED
	    if (ij_ab != ji_ab && kl_ab != lk_ab)
	      printf("Vaa[%d][%d] = %lf\n",ij_aa,kl_aa,Vaa_ij[kl_aa]);
            printf("Vab[%d][%d] = %lf\n",ij_ab,kl_ab,Vab_ij[kl_ab]);
	    if (ij_ab != ji_ab)
	      printf("Vab[%d][%d] = %lf\n",ji_ab,kl_ab,Vab_ji[kl_ab]);
	    if (kl_ab != lk_ab)
	      printf("Vab[%d][%d] = %lf\n",ij_ab,lk_ab,Vab_ij[lk_ab]);
	    if (ij_ab != ji_ab && kl_ab != lk_ab)
	      printf("Vab[%d][%d] = %lf\n",ji_ab,lk_ab,Vab_ji[lk_ab]);
	    if (ij_ab != ji_ab && kl_ab != lk_ab)
	      printf("Xaa[%d][%d] = %lf\n",ij_aa,kl_aa,Xaa_ij[kl_aa]);
            printf("Xab[%d][%d] = %lf\n",ij_ab,kl_ab,Xab_ij[kl_ab]);
	    if (ij_ab != ji_ab)
	      printf("Xab[%d][%d] = %lf\n",ji_ab,kl_ab,Xab_ji[kl_ab]);
	    if (kl_ab != lk_ab)
	      printf("Xab[%d][%d] = %lf\n",ij_ab,lk_ab,Xab_ij[lk_ab]);
	    if (ij_ab != ji_ab && kl_ab != lk_ab)
	      printf("Xab[%d][%d] = %lf\n",ji_ab,lk_ab,Xab_ji[lk_ab]);
	    if (ij_ab != ji_ab && kl_ab != lk_ab)
	      printf("Taa[%d][%d] = %lf\n",ij_aa,kl_aa,Taa_ij[kl_aa]);
            printf("Tab[%d][%d] = %lf\n",ij_ab,kl_ab,Tab_ij[kl_ab]);
	    if (ij_ab != ji_ab)
	      printf("Tab[%d][%d] = %lf\n",ji_ab,kl_ab,Tab_ji[kl_ab]);
	    if (kl_ab != lk_ab)
	      printf("Tab[%d][%d] = %lf\n",ij_ab,lk_ab,Tab_ij[lk_ab]);
	    if (ij_ab != ji_ab && kl_ab != lk_ab)
	      printf("Tab[%d][%d] = %lf\n",ji_ab,lk_ab,Tab_ji[lk_ab]);
#endif
        ipjq_acc->release_pair_block(i,j,R12IntsAcc::r12);
      }
      ipjq_acc->release_pair_block(k,l,R12IntsAcc::eri);
      ipjq_acc->release_pair_block(k,l,R12IntsAcc::r12);
      ipjq_acc->release_pair_block(k,l,R12IntsAcc::r12t1);
      ipjq_acc->release_pair_block(l,k,R12IntsAcc::r12t1);
    }
  }
  // Tasks that don't do any work here still need to create these timers
  tim_enter("MO ints retrieve");
  tim_exit("MO ints retrieve");
  tim_enter("MO ints contraction");
  tim_exit("MO ints contraction");

  tim_exit("intermediates");
  ExEnv::out0() << indent << "End of computation of intermediates" << endl;
  ipjq_acc->deactivate();
  
  // Symmetrize B intermediate
  for(int ij=0;ijget_element(ij,kl) + Baa_->get_element(kl,ij));
      Baa_->set_element(ij,kl,belem);
      Baa_->set_element(kl,ij,belem);
    }

  for(int ij=0;ijget_element(ij,kl) + Bab_->get_element(kl,ij));
      Bab_->set_element(ij,kl,belem);
      Bab_->set_element(kl,ij,belem);
    }

  globally_sum_intermeds_();

  ExEnv::out0() << decindent;
  ExEnv::out0() << indent << "Exited OBS A (GEBC) intermediates evaluator" << endl;

  tim_exit("mp2-r12a intermeds");
  checkpoint_();
}

////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/compute_a_gebc_abs1.cc��������������������������������������0000644�0013352�0000144�00000034630�10174776771�023470� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// compute_a_gebc_abs1.cc
//
// Copyright (C) 2004 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

#define PRINT_R12_INTERMED 0

void
R12IntEval::abs1_contrib_to_VXB_gebc_()
{
  if (evaluated_)
    return;
  LinearR12::ABSMethod abs_method = r12info_->abs_method();
  Ref msg = r12info_->msg();
  Ref mem = r12info_->mem();
  Ref thr = r12info_->thr();
  const int num_te_types = 4;
  enum te_types {eri=0, r12=1, r12t1=2, r12t2=3};

  tim_enter("mp2-r12a intermeds");

  int me = msg->me();
  int nproc = msg->n();
  
  ExEnv::out0() << endl << indent
	       << "Entered ABS A (GEBC) intermediates evaluator" << endl;
  ExEnv::out0() << incindent;

  // Do the AO->MO transform
  Ref tfactory = r12info_->tfactory();
  tfactory->set_spaces(r12info_->act_occ_space(),r12info_->occ_space(),
                       r12info_->act_occ_space(),r12info_->ribs_space());
  Ref ikjy_tform = tfactory->twobody_transform_13("(ik|jy)");
  ikjy_tform->set_num_te_types(num_te_types);
  ikjy_tform->compute();
  Ref ijky_acc = ikjy_tform->ints_acc();
  if (num_te_types != ijky_acc->num_te_types())
    throw std::runtime_error("R12IntEval::obs_contrib_to_VXB_gebc() -- number of MO integral types is wrong");

  const int nocc = r12info_->nocc();
  const int noso_ri = r12info_->ribs_space()->rank();

  /*--------------------------------
    Compute MP2-R12/A intermediates
    and collect on node0
   --------------------------------*/
  ExEnv::out0() << indent << "Begin computation of intermediates" << endl;
  tim_enter("intermediates");
  SpatialMOPairIter_eq ij_iter(r12info_->act_occ_space());
  SpatialMOPairIter_eq kl_iter(r12info_->act_occ_space());
  int naa = ij_iter.nij_aa();          // Number of alpha-alpha pairs (i > j)
  int nab = ij_iter.nij_ab();          // Number of alpha-beta pairs
  if (debug_) {
    ExEnv::out0() << indent << "naa = " << naa << endl;
    ExEnv::out0() << indent << "nab = " << nab << endl;
  }

  // Compute intermediates
  if (debug_)
    ExEnv::out0() << indent << "Ready to compute MP2-R12/A (GEBC) intermediates" << endl;

  // Compute the number of tasks that have full access to the integrals
  // and split the work among them
  vector proc_with_ints;
  int nproc_with_ints = tasks_with_ints_(ijky_acc,proc_with_ints);

  
  //////////////////////////////////////////////////////////////
  //
  // Evaluation of the intermediates proceeds as follows:
  //
  //    loop over batches of kl, k >= l,  0<=k,l=j, 0<=i,jhas_access(me)) {

    for(kl_iter.start();int(kl_iter);kl_iter.next()) {

      const int kl = kl_iter.ij();
      // Figure out if this task will handle this kl
      int kl_proc = kl%nproc_with_ints;
      if (kl_proc != proc_with_ints[me])
        continue;
      const int k = kl_iter.i();
      const int l = kl_iter.j();
      const int kl_aa = kl_iter.ij_aa();
      const int kl_ab = kl_iter.ij_ab();
      const int lk_ab = kl_iter.ij_ba();

      if (debug_)
        ExEnv::outn() << indent << "task " << me << ": working on (k,l) = " << k << "," << l << " " << endl;

      // Get (|1/r12|), (|r12|), (|[r12,T1]|), and (|[r12,T2]|) integrals
      tim_enter("MO ints retrieve");
      double *klox_buf_eri = ijky_acc->retrieve_pair_block(k,l,R12IntsAcc::eri);
      double *klox_buf_r12 = ijky_acc->retrieve_pair_block(k,l,R12IntsAcc::r12);
      double *klox_buf_r12t1 = ijky_acc->retrieve_pair_block(k,l,R12IntsAcc::r12t1);
      double *klox_buf_r12t2 = ijky_acc->retrieve_pair_block(k,l,R12IntsAcc::r12t2);

      double *lkox_buf_eri = ijky_acc->retrieve_pair_block(l,k,R12IntsAcc::eri);
      double *lkox_buf_r12 = ijky_acc->retrieve_pair_block(l,k,R12IntsAcc::r12);
      double *lkox_buf_r12t1 = ijky_acc->retrieve_pair_block(l,k,R12IntsAcc::r12t1);
      double *lkox_buf_r12t2 = ijky_acc->retrieve_pair_block(l,k,R12IntsAcc::r12t2);
      tim_exit("MO ints retrieve");

      if (debug_)
        ExEnv::outn() << indent << "task " << me << ": obtained kl blocks" << endl;

      // to avoid every task hitting same ij at the same time, stagger ij-accesses, i.e. each kl task will start with ij=kl+1
      for(ij_iter.start(kl+1);int(ij_iter);ij_iter.next()) {

        const int i = ij_iter.i();
        const int j = ij_iter.j();
        const int ij_aa = ij_iter.ij_aa();
        const int ij_ab = ij_iter.ij_ab();
        const int ji_ab = ij_iter.ij_ba();

        if (debug_)
          ExEnv::outn() << indent << "task " << me << ": (k,l) = " << k << "," << l << ": (i,j) = " << i << "," << j << endl;

        tim_enter("MO ints retrieve");
        double *ijox_buf_r12 = ijky_acc->retrieve_pair_block(i,j,R12IntsAcc::r12);
        double *jiox_buf_r12 = ijky_acc->retrieve_pair_block(j,i,R12IntsAcc::r12);
        tim_exit("MO ints retrieve");

        if (debug_)
          ExEnv::outn() << indent << "task " << me << ": obtained ij blocks" << endl;


        tim_enter("MO ints contraction");
        double Vaa_ijkl, Vab_ijkl, Vab_jikl, Vab_ijlk, Vab_jilk;
        double Xaa_ijkl, Xab_ijkl, Xab_jikl, Xab_ijlk, Xab_jilk;
        double Taa_ijkl, Tab_ijkl, Tab_jikl, Tab_ijlk, Tab_jilk;
        Vaa_ijkl = Vab_ijkl = Vab_jikl = Vab_ijlk = Vab_jilk = 0.0;
        Xaa_ijkl = Xab_ijkl = Xab_jikl = Xab_ijlk = Xab_jilk = 0.0;
        Taa_ijkl = Tab_ijkl = Tab_jikl = Tab_ijlk = Tab_jilk = 0.0;
        for(int o=0;orelease_pair_block(i,j,R12IntsAcc::r12);
        ijky_acc->release_pair_block(j,i,R12IntsAcc::r12);
      }
      ijky_acc->release_pair_block(k,l,R12IntsAcc::eri);
      ijky_acc->release_pair_block(k,l,R12IntsAcc::r12);
      ijky_acc->release_pair_block(k,l,R12IntsAcc::r12t1);
      ijky_acc->release_pair_block(k,l,R12IntsAcc::r12t2);
      ijky_acc->release_pair_block(l,k,R12IntsAcc::eri);
      ijky_acc->release_pair_block(l,k,R12IntsAcc::r12);
      ijky_acc->release_pair_block(l,k,R12IntsAcc::r12t1);
      ijky_acc->release_pair_block(l,k,R12IntsAcc::r12t2);
    }
  }
  // Tasks that don't do any work here still need to create these timers
  tim_enter("MO ints retrieve");
  tim_exit("MO ints retrieve");
  tim_enter("MO ints contraction");
  tim_exit("MO ints contraction");

  tim_exit("intermediates");
  ExEnv::out0() << indent << "End of computation of intermediates" << endl;
  ijky_acc->deactivate();
  
  // Symmetrize B intermediate
  for(int ij=0;ijget_element(ij,kl) + Baa_->get_element(kl,ij));
      Baa_->set_element(ij,kl,belem);
      Baa_->set_element(kl,ij,belem);
    }

  for(int ij=0;ijget_element(ij,kl) + Bab_->get_element(kl,ij));
      Bab_->set_element(ij,kl,belem);
      Bab_->set_element(kl,ij,belem);
    }

  globally_sum_intermeds_();
  
  ExEnv::out0() << decindent;
  ExEnv::out0() << indent << "Exited ABS A (GEBC) intermediates evaluator" << endl;

  tim_exit("mp2-r12a intermeds");
  checkpoint_();
}

////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
��������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/compute_a_gebc_vbs.cc���������������������������������������0000644�0013352�0000144�00000004663�10111424013�023401� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// compute_a_gebc_vbs.cc
//
// Copyright (C) 2004 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

void
R12IntEval::contrib_to_VXB_gebc_vbsneqobs_()
{
  if (evaluated_)
    return;

  /*form_canonvir_space_();
  contrib_to_VXB_a_symm_("(im|jn)",r12info_->occ_space());
  contrib_to_VXB_a_symm_("(ia|jb)",canonvir_space);
  contrib_to_VXB_a_asymm_("(im|ja)",r12info_->occ_space(),canonvir_space_);
  if (r12info_->basis_vir() != r12info_->basis_ri())
    contrib_to_VXB_a_asymm_("(im|jy)",r12info_->occ_space(),r12info_->ribs_space());
  */
  contrib_to_VXB_a_symm_("(im|jn)");
  contrib_to_VXB_a_symm_("(ia|jb)");
  contrib_to_VXB_a_asymm_("(im|ja)");
  if (r12info_->basis_vir() != r12info_->basis_ri())
    contrib_to_VXB_a_asymm_("(im|jy)");

  
  return;
}

////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
�����������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/compute_amps.cc���������������������������������������������0000644�0013352�0000144�00000026150�10174263041�022275� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// compute_amps.cc
//
// Copyright (C) 2004 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 
#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

void
R12IntEval::compute_T2_vbsneqobs_()
{
  Ref iajb_tform = get_tform_("(ia|jb)");
  Ref ijab_acc = iajb_tform->ints_acc();
  if (!ijab_acc->is_committed())
    iajb_tform->compute();
  if (!ijab_acc->is_active())
    ijab_acc->activate();

  tim_enter("mp2 t2 amplitudes");

  Ref msg = r12info_->msg();
  int me = msg->me();
  int nproc = msg->n();
  ExEnv::out0() << endl << indent
	       << "Entered MP2 T2 amplitude evaluator" << endl;
  ExEnv::out0() << incindent;

  Ref act_occ_space = r12info_->act_occ_space();
  Ref act_vir_space = r12info_->act_vir_space();
  const int nactvir = act_vir_space->rank();
  RefDiagSCMatrix act_occ_evals = act_occ_space->evals();
  RefDiagSCMatrix act_vir_evals = act_vir_space->evals();
  
  SpatialMOPairIter_eq ij_iter(act_occ_space);
  SpatialMOPairIter_eq ab_iter(act_vir_space);
  int naa = ij_iter.nij_aa();          // Number of alpha-alpha pairs (i > j)
  int nab = ij_iter.nij_ab();          // Number of alpha-beta pairs
  if (debug_) {
    ExEnv::out0() << indent << "naa = " << naa << endl;
    ExEnv::out0() << indent << "nab = " << nab << endl;
  }
  
  // Compute the number of tasks that have full access to the integrals
  // and split the work among them
  vector proc_with_ints;
  int nproc_with_ints = tasks_with_ints_(ijab_acc,proc_with_ints);
  
  //////////////////////////////////////////////////////////////
  //
  // Evaluation of the MP2 T2 amplitudes proceeds as follows:
  //
  //    loop over batches of ij,
  //      load (ijxy)=(ix|jy) into memory
  //
  //      loop over xy, 0<=xretrieve_pair_block(i,j,R12IntsAcc::eri);
    tim_exit("MO ints retrieve");

    if (debug_)
      ExEnv::outn() << indent << "task " << me << ": obtained ij blocks" << endl;

    // Compute MP2 energies
    double T2_aa_ijab = 0.0;
    double T2_ab_ijab = 0.0;

    for(ab_iter.start();int(ab_iter);ab_iter.next()) {

      const int a = ab_iter.i();
      const int b = ab_iter.j();
      const int ab_aa = ab_iter.ij_aa();
      const int ab_ab = ab_iter.ij_ab();
      const int ba_ab = ab_iter.ij_ba();

      const int ab_offset = a*nactvir + b;
      const int ba_offset = b*nactvir + a;
      const double oo_delta_ijab = -1.0/(-act_occ_evals(i)-act_occ_evals(j)+act_vir_evals(a)+act_vir_evals(b));
      const double eri_iajb = ijxy_buf_eri[ab_offset];
      const double eri_ibja = ijxy_buf_eri[ba_offset];
      const double T2_ab_ijab = eri_iajb * oo_delta_ijab;
      const double T2_ab_ijba = eri_ibja * oo_delta_ijab;
      T2ab_.set_element(ij_ab,ab_ab,T2_ab_ijab);
      T2ab_.set_element(ji_ab,ba_ab,T2_ab_ijab);
      T2ab_.set_element(ji_ab,ab_ab,T2_ab_ijba);
      T2ab_.set_element(ij_ab,ba_ab,T2_ab_ijba);

      if (ij_aa != -1 && ab_aa != -1) {
        const double T2_aa_ijab = (eri_iajb - eri_ibja) * oo_delta_ijab;
        T2aa_.set_element(ij_aa,ab_aa,T2_aa_ijab);
      }

    }
    
    ijab_acc->release_pair_block(i,j,R12IntsAcc::eri);
  }

  globally_sum_scmatrix_(T2aa_);
  globally_sum_scmatrix_(T2ab_);

  ExEnv::out0() << decindent;
  ExEnv::out0() << indent << "Exited MP2 T2 amplitude evaluator" << endl;
  tim_exit("mp2 t2 amplitudes");
}

void
R12IntEval::compute_R_vbsneqobs_(const Ref& ipjq_tform, RefSCMatrix& Raa, RefSCMatrix& Rab)
{
  Ref ijpq_acc = ipjq_tform->ints_acc();
  if (!ijpq_acc->is_committed())
    ipjq_tform->compute();
  if (!ijpq_acc->is_active())
    ijpq_acc->activate();

  tim_enter("R intermediate");

  Ref msg = r12info_->msg();
  int me = msg->me();
  int nproc = msg->n();
  ExEnv::out0() << endl << indent
    << "Entered R intermediate evaluator" << endl;
  ExEnv::out0() << incindent;

  Ref act_occ_space = r12info_->act_occ_space();
  Ref space2 = ipjq_tform->space2();
  Ref space4 = ipjq_tform->space4();
  const int rank2 = space2->rank();
  const int rank4 = space4->rank();

  MOPairIterFactory PIFactory;
  Ref ij_iter = PIFactory.mopairiter(act_occ_space,act_occ_space);
  Ref pq_iter = PIFactory.mopairiter(space2,space4);

  int nij_aa = ij_iter->nij_aa();          // Number of alpha-alpha pairs (i > j)
  int nij_ab = ij_iter->nij_ab();          // Number of alpha-beta pairs
  if (debug_) {
    ExEnv::out0() << indent << "nij_aa = " << nij_aa << endl;
    ExEnv::out0() << indent << "nij_ab = " << nij_ab << endl;
  }

  // Compute the number of tasks that have full access to the integrals
  // and split the work among them
  vector proc_with_ints;
  int nproc_with_ints = tasks_with_ints_(ijpq_acc,proc_with_ints);

  for(ij_iter->start();int(*ij_iter.pointer());ij_iter->next()) {

    const int ij = ij_iter->ij();
    // Figure out if this task will handle this ij
    int ij_proc = ij%nproc_with_ints;
    if (ij_proc != proc_with_ints[me])
      continue;
    const int i = ij_iter->i();
    const int j = ij_iter->j();
    const int ij_aa = ij_iter->ij_aa();
    const int ij_ab = ij_iter->ij_ab();
    const int ji_ab = ij_iter->ij_ba();

    if (debug_)
      ExEnv::outn() << indent << "task " << me << ": working on (i,j) = " << i << "," << j << " " << endl;

    // Get (|1/r12|) integrals
    tim_enter("MO ints retrieve");
    double *ijxy_buf_r12 = ijpq_acc->retrieve_pair_block(i,j,R12IntsAcc::r12);
    double *jixy_buf_r12 = ijpq_acc->retrieve_pair_block(j,i,R12IntsAcc::r12);
    tim_exit("MO ints retrieve");

    if (debug_)
      ExEnv::outn() << indent << "task " << me << ": obtained ij blocks" << endl;

    for(pq_iter->start();int(*pq_iter.pointer());pq_iter->next()) {

      const int p = pq_iter->i();
      const int q = pq_iter->j();
      const int pq_aa = pq_iter->ij_aa();
      const int pq_ab = pq_iter->ij_ab();
      const int pq_ba = pq_iter->ij_ba();

      const int pq_offset = p*rank4 + q;
      const double r12_ipjq = ijxy_buf_r12[pq_offset];
      const double r12_jpiq = jixy_buf_r12[pq_offset];
      Rab.set_element(ij_ab,pq_ab,r12_ipjq);
      Rab.set_element(ji_ab,pq_ba,r12_ipjq);
      Rab.set_element(ij_ab,pq_ba,r12_jpiq);
      Rab.set_element(ji_ab,pq_ab,r12_jpiq);

      if (ij_aa != -1 && pq_aa != -1) {
        const double R_aa_ijpq = (r12_ipjq - r12_jpiq);
        Raa.set_element(ij_aa,pq_aa,R_aa_ijpq);
      }

    }

    ijpq_acc->release_pair_block(i,j,R12IntsAcc::r12);
    ijpq_acc->release_pair_block(j,i,R12IntsAcc::r12);
  }

  globally_sum_scmatrix_(Raa);
  globally_sum_scmatrix_(Rab);

  ExEnv::out0() << decindent;
  ExEnv::out0() << indent << "Exited R intermediate evaluator" << endl;
  tim_exit("R intermediate");
}

void
R12IntEval::compute_amps_()
{
  if (Amps_.nonnull())
    return;

  Ref act_vir_space = r12info_->act_vir_space();
  Ref occ_space = r12info_->occ_space();
  Ref ribs_space = r12info_->ribs_space();

  MOPairIterFactory PIFactory;
  RefSCDimension ij_aa = dim_ij_aa_;
  RefSCDimension ij_ab = dim_ij_ab_;
  RefSCDimension vv_aa = PIFactory.scdim_aa(act_vir_space,act_vir_space);
  RefSCDimension vv_ab = PIFactory.scdim_ab(act_vir_space,act_vir_space);
  RefSCDimension oo_aa = PIFactory.scdim_aa(occ_space,occ_space);
  RefSCDimension oo_ab = PIFactory.scdim_ab(occ_space,occ_space);
  RefSCDimension ov_aa = PIFactory.scdim_aa(occ_space,act_vir_space);
  RefSCDimension ov_ab = PIFactory.scdim_ab(occ_space,act_vir_space);
  RefSCDimension ox_aa = PIFactory.scdim_aa(occ_space,ribs_space);
  RefSCDimension ox_ab = PIFactory.scdim_ab(occ_space,ribs_space);
  Ref kit = new LocalSCMatrixKit();

  RefSCMatrix T2_aa  = kit->matrix(ij_aa,vv_aa);
  RefSCMatrix T2_ab  = kit->matrix(ij_ab,vv_ab);
  RefSCMatrix Rvv_aa = kit->matrix(ij_aa,vv_aa);
  RefSCMatrix Rvv_ab = kit->matrix(ij_ab,vv_ab);
  RefSCMatrix Roo_aa = kit->matrix(ij_aa,oo_aa);
  RefSCMatrix Roo_ab = kit->matrix(ij_ab,oo_ab);
  RefSCMatrix Rvo_aa = kit->matrix(ij_aa,ov_aa);
  RefSCMatrix Rvo_ab = kit->matrix(ij_ab,ov_ab);
  RefSCMatrix Rxo_aa = kit->matrix(ij_aa,ox_aa);
  RefSCMatrix Rxo_ab = kit->matrix(ij_ab,ox_ab);
  compute_T2_vbsneqobs_();
  compute_R_vbsneqobs_(get_tform_("(ia|jb)"),Rvv_aa,Rvv_ab);
  compute_R_vbsneqobs_(get_tform_("(im|jn)"),Roo_aa,Roo_ab);
  compute_R_vbsneqobs_(get_tform_("(im|ja)"),Rvo_aa,Rvo_ab);
  compute_R_vbsneqobs_(get_tform_("(im|jy)"),Rxo_aa,Rxo_ab);

  Amps_ = new R12Amplitudes(T2_aa, T2_ab, Rvv_aa, Rvv_ab, Roo_aa, Roo_ab, Rvo_aa, Rvo_ab, Rxo_aa, Rxo_ab);
}

Ref
R12IntEval::amps()
{
  if (Amps_.null())
    compute_amps_();
  return Amps_;
}

////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/compute_energy_a.cc�����������������������������������������0000644�0013352�0000144�00000007171�10243243134�023126� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// compute_energy_a.cc
//
// Copyright (C) 2003 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;


void
MBPT2_R12::compute_energy_a_()
{
  tim_enter("mp2-r12/a energy");

  if (r12eval_.null()) {
    Ref r12info = new R12IntEvalInfo(this);
    r12info->set_dynamic(dynamic_);
    r12info->set_print_percent(print_percent_);
    r12info->set_memory(mem_alloc);
    r12eval_ = new R12IntEval(r12info,gbc_,ebc_,abs_method_,stdapprox_);
    r12eval_->include_mp1(include_mp1_);
    r12eval_->set_debug(debug_);
  }
  // This will actually compute the intermediates
  r12eval_->compute();

  double etotal = 0.0;
  
  // Now we can compute and print pair energies
  tim_enter("mp2-r12/a pair energies");
  if (r12a_energy_.null())
    r12a_energy_ = new MP2R12Energy(r12eval_,LinearR12::StdApprox_A,debug_);
  r12a_energy_->print_pair_energies(spinadapted_);
  etotal = r12a_energy_->energy();
  tim_exit("mp2-r12/a pair energies");
  if (stdapprox_ == LinearR12::StdApprox_Ap) {
    tim_enter("mp2-r12/a' pair energies");
    if (r12ap_energy_.null())
      r12ap_energy_ = new MP2R12Energy(r12eval_,LinearR12::StdApprox_Ap,debug_);
    r12ap_energy_->print_pair_energies(spinadapted_);

    /*const double radius = 1.0;
    SCVector3 r1(0.0,0.0,radius);
    r12ap_energy_->compute_pair_function_ab(0,r1,r1);
    ExEnv::out0() << endl<compute_pair_function_ab(0,r1,r2);
      }*/
    if (twopdm_grid_aa_.nonnull())
      r12ap_energy_->compute_pair_function_aa(0,twopdm_grid_aa_);
    if (twopdm_grid_ab_.nonnull())
      r12ap_energy_->compute_pair_function_ab(0,twopdm_grid_ab_);

    etotal = r12ap_energy_->energy();
    tim_exit("mp2-r12/a' pair energies");
  }

  tim_exit("mp2-r12/a energy");

  etotal += ref_energy();
  set_energy(etotal);
  set_actual_value_accuracy(reference_->actual_value_accuracy()
                            *ref_to_mp2_acc);
  
  return;
}


////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/compute_ijxy.cc���������������������������������������������0000644�0013352�0000144�00000037253�10264574061�022335� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// compute_ijxy.cc
//
// Copyright (C) 2004 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 
#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

#define SINGLE_THREAD_E12   0
#define PRINT2Q 0
#define PRINT3Q 0
#define PRINT4Q 0
#define PRINT_NUM_TE_TYPES 1
#define CHECK_INTS_SYMM 1

/*-------------------------------------
  Based on MBPT2::compute_mp2_energy()
 -------------------------------------*/
void
TwoBodyMOIntsTransform_ijxy::compute()
{
  init_acc();
  if (ints_acc_->is_committed())
    return;
  
  Ref integral = factory_->integral();
  Ref bs1 = space1_->basis();
  Ref bs2 = space2_->basis();
  Ref bs3 = space3_->basis();
  Ref bs4 = space4_->basis();
  const bool bs3_eq_bs4 = (bs3 == bs4);
  int rank1 = space1_->rank();
  int rank2 = space2_->rank();
  int rank3 = space3_->rank();
  int rank4 = space4_->rank();
  int nbasis1 = bs1->nbasis();
  int nbasis2 = bs2->nbasis();
  int nbasis3 = bs3->nbasis();
  int nbasis4 = bs4->nbasis();
  int nshell1 = bs1->nshell();
  int nshell2 = bs2->nshell();
  int nshell3 = bs3->nshell();
  int nshell4 = bs4->nshell();
  int nfuncmax1 = bs1->max_nfunction_in_shell();
  int nfuncmax2 = bs2->max_nfunction_in_shell();
  int nfuncmax3 = bs3->max_nfunction_in_shell();
  int nfuncmax4 = bs4->max_nfunction_in_shell();
  enum te_types {eri=0, r12=1, r12t1=2};
  const size_t memgrp_blocksize = memgrp_blksize();

  // log2 of the erep tolerance
  // (erep < 2^tol => discard)
  const int tol = (int) (-10.0/log10(2.0));  // discard ints smaller than 10^-20

  int aoint_computed = 0; 

  std::string tim_label("tbint_tform_");
  tim_label += type(); tim_label += " "; tim_label += name();
  tim_enter(tim_label.c_str());

  print_header();

  // Compute the storage remaining for the integral routines
  size_t dyn_mem = distsize_to_size(compute_transform_dynamic_memory_(batchsize_));
  
  int me = msg_->me();
  int nproc = msg_->n();
  const int restart_orb = restart_orbital();
  int nijmax = compute_nij(batchsize_,rank2,nproc,me);
  
  vector mosym1 = space1_->mosym();
  vector mosym2 = space2_->mosym();
  vector mosym3 = space3_->mosym();
  vector mosym4 = space4_->mosym();
  double** vector3 = new double*[nbasis3];
  double** vector4 = new double*[nbasis4];
  vector3[0] = new double[rank3*nbasis3];
  vector4[0] = new double[rank4*nbasis4];
  for(int i=1; icoefs().convert(vector3);
  space4_->coefs().convert(vector4);

  /////////////////////////////////////
  //  Begin transformation loops
  /////////////////////////////////////

  // debug print
  if (debug_ >= 2) {
    ExEnv::outn() << indent
		  << scprintf("node %i, begin loop over i-batches",me) << endl;
  }
  // end of debug print

  // Initialize the integrals
  integral->set_storage(memory_ - dyn_mem);
  integral->set_basis(space1_->basis(),space2_->basis(),space3_->basis(),space4_->basis());
  Ref* tbints = new Ref[thr_->nthread()];
  for (int i=0; inthread(); i++) {
    tbints[i] = integral->grt();
  }
  if (debug_ >= 1)
    ExEnv::out0() << indent << scprintf("Memory used for integral storage:       %i Bytes",
      integral->storage_used()) << endl;

  Ref lock = thr_->new_lock();
  TwoBodyMOIntsTransform_12Inds** e12thread = new TwoBodyMOIntsTransform_12Inds*[thr_->nthread()];
  for (int i=0; inthread(); i++) {
    e12thread[i] = new TwoBodyMOIntsTransform_12Inds(this,i,thr_->nthread(),lock,tbints[i],-100.0,debug_);
  }
  
  /*-----------------------------------

    Start the integrals transformation

   -----------------------------------*/
  tim_enter("mp2-r12/a passes");
  if (me == 0 && top_mole_.nonnull() && top_mole_->if_to_checkpoint() && ints_acc_->can_restart()) {
    StateOutBin stateout(top_mole_->checkpoint_file());
    SavableState::save_state(top_mole_,stateout);
    ExEnv::out0() << indent << "Checkpointed the wave function" << endl;
  }

  for (int pass=0; passinit();
    for (int i=0; inthread(); i++) {
      e12thread[i]->set_i_offset(i_offset);
      e12thread[i]->set_ni(ni);
      thr_->add_thread(i,e12thread[i]);
#     if SINGLE_THREAD_E12
      e12thread[i]->run();
#     endif
    }
#   if !SINGLE_THREAD_E12
    thr_->start_threads();
    thr_->wait_threads();
#   endif
    tim_exit("ints+1qt+2qt");
    ExEnv::out0() << indent << "End of loop over shells" << endl;

    mem_->sync();  // Make sure ijsq is complete on each node before continuing
    integral_ijrs = (double*) mem_->localdata();
    
    // If bs3_eq_bs4 -- only s>r integrals are produced
    // Produce ijsr integrals too
    if (bs3_eq_bs4) {
      for(int te_type=0; te_typelocaldata();
#if PRINT3Q
    {
      for(int te_type=0; te_typelocaldata();

    // Zero out nonsymmetric integrals -- Pitzer theorem in action
    {
      for (int i = 0; isync();

#if PRINT4Q
    {
      for(int te_type=0; te_typestore_memorygrp(mem_,ni,memgrp_blocksize);
    tim_exit("MO ints store");
    mem_->sync();

    if (me == 0 && top_mole_.nonnull() && top_mole_->if_to_checkpoint() && ints_acc_->can_restart()) {
      StateOutBin stateout(top_mole_->checkpoint_file());
      SavableState::save_state(top_mole_,stateout);
      ExEnv::out0() << indent << "Checkpointed the wave function" << endl;
    }

  } // end of loop over passes
  tim_exit("mp2-r12/a passes");
  if (debug_)
    ExEnv::out0() << indent << "End of mp2-r12/a transformation" << endl;
  // Done storing integrals - commit the content
  // WARNING: it is not safe to use mem until deactivate has been called on the accumulator
  //          After that deactivate the size of mem will be 0 [mem->set_localsize(0)]
  ints_acc_->commit();

  
  for (int i=0; inthread(); i++) {
    delete e12thread[i];
  }
  delete[] e12thread;
  delete[] tbints; tbints = 0;
  delete[] vector3[0]; delete[] vector3;
  delete[] vector4[0]; delete[] vector4;

  tim_exit(tim_label.c_str());

  if (me == 0 && top_mole_.nonnull() && top_mole_->if_to_checkpoint()) {
    StateOutBin stateout(top_mole_->checkpoint_file());
    SavableState::save_state(top_mole_,stateout);
    ExEnv::out0() << indent << "Checkpointed the wave function" << endl;
  }
  
  print_footer();

#if CHECK_INTS_SYMM
  ExEnv::out0() << indent << "Detecting non-totally-symmetric integrals ... ";
  check_int_symm();
  ExEnv::out0() << "none" << endl;
#endif

}


////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/compute_ikjy.cc���������������������������������������������0000644�0013352�0000144�00000031563�10264574061�022316� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// compute_ikjy.cc
//
// Copyright (C) 2004 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 
#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

#define SINGLE_THREAD_E123   0
#define PRINT3Q 0
#define PRINT4Q 0
#define PRINT_NUM_TE_TYPES 1
#define CHECK_INTS_SYMM 1

/*-------------------------------------
  Based on MBPT2::compute_mp2_energy()
 -------------------------------------*/
void
TwoBodyMOIntsTransform_ikjy::compute()
{
  init_acc();
  if (ints_acc_->is_committed())
    return;
  
  Ref integral = factory_->integral();
  Ref bs1 = space1_->basis();
  Ref bs2 = space2_->basis();
  Ref bs3 = space3_->basis();
  Ref bs4 = space4_->basis();
  int rank1 = space1_->rank();
  int rank2 = space2_->rank();
  int rank3 = space3_->rank();
  int rank4 = space4_->rank();
  int nbasis1 = bs1->nbasis();
  int nbasis2 = bs2->nbasis();
  int nbasis3 = bs3->nbasis();
  int nbasis4 = bs4->nbasis();
  int nshell1 = bs1->nshell();
  int nshell2 = bs2->nshell();
  int nshell3 = bs3->nshell();
  int nshell4 = bs4->nshell();
  int nfuncmax1 = bs1->max_nfunction_in_shell();
  int nfuncmax2 = bs2->max_nfunction_in_shell();
  int nfuncmax3 = bs3->max_nfunction_in_shell();
  int nfuncmax4 = bs4->max_nfunction_in_shell();
  enum te_types {eri=0, r12=1, r12t1=2};
  const size_t memgrp_blocksize = memgrp_blksize();

  // log2 of the erep tolerance
  // (erep < 2^tol => discard)
  const int tol = (int) (-10.0/log10(2.0));  // discard ints smaller than 10^-20

  int aoint_computed = 0; 

  std::string tim_label("tbint_tform_");
  tim_label += type(); tim_label += " "; tim_label += name();
  tim_enter(tim_label.c_str());

  print_header();
  
  // Compute the storage remaining for the integral routines
  size_t dyn_mem = distsize_to_size(compute_transform_dynamic_memory_(batchsize_));

  int me = msg_->me();
  int nproc = msg_->n();
  const int restart_orb = restart_orbital();
  int nijmax = compute_nij(batchsize_,rank3,nproc,me);
  
  vector mosym1 = space1_->mosym();
  vector mosym2 = space2_->mosym();
  vector mosym3 = space3_->mosym();
  vector mosym4 = space4_->mosym();
  double** vector4 = new double*[nbasis4];
  vector4[0] = new double[rank4*nbasis4];
  for(int i=1; icoefs().convert(vector4);

  /////////////////////////////////////
  //  Begin transformation loops
  /////////////////////////////////////

  // debug print
  if (debug_ >= 2) {
    ExEnv::outn() << indent
		  << scprintf("node %i, begin loop over i-batches",me) << endl;
  }
  // end of debug print

  // Initialize the integrals
  integral->set_storage(memory_ - dyn_mem);
  integral->set_basis(space1_->basis(),space2_->basis(),space3_->basis(),space4_->basis());
  Ref* tbints = new Ref[thr_->nthread()];
  for (int i=0; inthread(); i++) {
    tbints[i] = integral->grt();
  }
  if (debug_ >= 1)
    ExEnv::out0() << indent << scprintf("Memory used for integral storage:       %i Bytes",
      integral->storage_used()) << endl;

  Ref lock = thr_->new_lock();
  TwoBodyMOIntsTransform_123Inds** e123thread = new TwoBodyMOIntsTransform_123Inds*[thr_->nthread()];
  for (int i=0; inthread(); i++) {
    e123thread[i] = new TwoBodyMOIntsTransform_123Inds(this,i,thr_->nthread(),lock,tbints[i],-100.0,debug_);
  }
  
  /*-----------------------------------

    Start the integrals transformation

   -----------------------------------*/
  tim_enter("mp2-r12/a passes");
  if (me == 0 && top_mole_.nonnull() && top_mole_->if_to_checkpoint() && ints_acc_->can_restart()) {
    StateOutBin stateout(top_mole_->checkpoint_file());
    SavableState::save_state(top_mole_,stateout);
    ExEnv::out0() << indent << "Checkpointed the wave function" << endl;
  }

  for (int pass=0; passinit();
    for (int i=0; inthread(); i++) {
      e123thread[i]->set_i_offset(i_offset);
      e123thread[i]->set_ni(ni);
      thr_->add_thread(i,e123thread[i]);
#     if SINGLE_THREAD_E123
      e123thread[i]->run();
#     endif
    }
#   if !SINGLE_THREAD_E123
    thr_->start_threads();
    thr_->wait_threads();
#   endif
    tim_exit("ints+1qt+2qt+3qt");
    ExEnv::out0() << indent << "End of loop over shells" << endl;

    mem_->sync();  // Make sure ijsx is complete on each node before continuing
    integral_ijsx = (double*) mem_->localdata();

#if PRINT3Q
    if ( me == 0 ) {
      string filename = type() + "." + name_ + ".3q.dat";
      ios_base::openmode mode = ios_base::trunc;
      if (pass > 0)
        mode = ios_base::app;
      ofstream ints_file(filename.c_str(),mode);
      for(int te_type=0; te_typelocaldata();

    // Zero out nonsymmetric integrals -- Pitzer theorem in action
    {
      for (int i = 0; isync();

#if PRINT4Q
    if ( me == 0 ) {
      string filename = type() + "." + name_ + ".4q.dat";
      ios_base::openmode mode = ios_base::trunc;
      if (pass > 0)
        mode = ios_base::app;
      ofstream ints_file(filename.c_str(),mode);
      for(int te_type=0; te_typestore_memorygrp(mem_,ni,memgrp_blocksize);
    tim_exit("MO ints store");
    mem_->sync();

    if (me == 0 && top_mole_.nonnull() && top_mole_->if_to_checkpoint() && ints_acc_->can_restart()) {
      StateOutBin stateout(top_mole_->checkpoint_file());
      SavableState::save_state(top_mole_,stateout);
      ExEnv::out0() << indent << "Checkpointed the wave function" << endl;
    }

  } // end of loop over passes
  tim_exit("mp2-r12/a passes");
  if (debug_)
    ExEnv::out0() << indent << "End of mp2-r12/a transformation" << endl;
  // Done storing integrals - commit the content
  // WARNING: it is not safe to use mem until deactivate has been called on the accumulator
  //          After that deactivate the size of mem will be 0 [mem->set_localsize(0)]
  ints_acc_->commit();

  
  for (int i=0; inthread(); i++) {
    delete e123thread[i];
  }
  delete[] e123thread;
  delete[] tbints; tbints = 0;
  delete[] vector4[0]; delete[] vector4;

  tim_exit(tim_label.c_str());

  if (me == 0 && top_mole_.nonnull() && top_mole_->if_to_checkpoint()) {
    StateOutBin stateout(top_mole_->checkpoint_file());
    SavableState::save_state(top_mole_,stateout);
    ExEnv::out0() << indent << "Checkpointed the wave function" << endl;
  }
  
  print_footer();

#if CHECK_INTS_SYMM
  ExEnv::out0() << indent << "Detecting non-totally-symmetric integrals ... ";
  check_int_symm();
  ExEnv::out0() << "none" << endl;
#endif

}


////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
���������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/compute_ixjy.cc���������������������������������������������0000644�0013352�0000144�00000035225�10264574061�022332� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// compute_ixjy.cc
//
// Copyright (C) 2004 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 
#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

#define SINGLE_THREAD_E13   0
#define PRINT2Q 0
#define PRINT3Q 0
#define PRINT4Q 0
#define PRINT_NUM_TE_TYPES 1
#define CHECK_INTS_SYMM 1

/*-------------------------------------
  Based on MBPT2::compute_mp2_energy()
 -------------------------------------*/
void
TwoBodyMOIntsTransform_ixjy::compute()
{
  init_acc();
  if (ints_acc_->is_committed())
    return;
  
  Ref integral = factory_->integral();
  Ref bs1 = space1_->basis();
  Ref bs2 = space2_->basis();
  Ref bs3 = space3_->basis();
  Ref bs4 = space4_->basis();
  int rank1 = space1_->rank();
  int rank2 = space2_->rank();
  int rank3 = space3_->rank();
  int rank4 = space4_->rank();
  int nbasis1 = bs1->nbasis();
  int nbasis2 = bs2->nbasis();
  int nbasis3 = bs3->nbasis();
  int nbasis4 = bs4->nbasis();
  int nshell1 = bs1->nshell();
  int nshell2 = bs2->nshell();
  int nshell3 = bs3->nshell();
  int nshell4 = bs4->nshell();
  int nfuncmax1 = bs1->max_nfunction_in_shell();
  int nfuncmax2 = bs2->max_nfunction_in_shell();
  int nfuncmax3 = bs3->max_nfunction_in_shell();
  int nfuncmax4 = bs4->max_nfunction_in_shell();
  enum te_types {eri=0, r12=1, r12t1=2};
  const size_t memgrp_blocksize = memgrp_blksize();

  // log2 of the erep tolerance
  // (erep < 2^tol => discard)
  const int tol = (int) (-10.0/log10(2.0));  // discard ints smaller than 10^-20

  int aoint_computed = 0; 

  std::string tim_label("tbint_tform_ikjy ");
  tim_label += name_;
  tim_enter(tim_label.c_str());

  print_header();

  // Compute the storage remaining for the integral routines
  size_t dyn_mem = distsize_to_size(compute_transform_dynamic_memory_(batchsize_));

  int me = msg_->me();
  int nproc = msg_->n();
  const int restart_orb = restart_orbital();
  int nijmax = compute_nij(batchsize_,rank3,nproc,me);
  
  vector mosym1 = space1_->mosym();
  vector mosym2 = space2_->mosym();
  vector mosym3 = space3_->mosym();
  vector mosym4 = space4_->mosym();
  double** vector2 = new double*[nbasis2];
  double** vector4 = new double*[nbasis4];
  vector2[0] = new double[rank2*nbasis2];
  vector4[0] = new double[rank4*nbasis4];
  for(int i=1; icoefs().convert(vector2);
  space4_->coefs().convert(vector4);

  /////////////////////////////////////
  //  Begin transformation loops
  /////////////////////////////////////

  // debug print
  if (debug_ >= 2) {
    ExEnv::outn() << indent
		  << scprintf("node %i, begin loop over i-batches",me) << endl;
  }
  // end of debug print

  // Initialize the integrals
  integral->set_storage(memory_ - dyn_mem);
  integral->set_basis(space1_->basis(),space2_->basis(),space3_->basis(),space4_->basis());
  Ref* tbints = new Ref[thr_->nthread()];
  for (int i=0; inthread(); i++) {
    tbints[i] = integral->grt();
  }
  if (debug_ >= 1)
    ExEnv::out0() << indent << scprintf("Memory used for integral storage:       %i Bytes",
      integral->storage_used()) << endl;

  Ref lock = thr_->new_lock();
  TwoBodyMOIntsTransform_13Inds** e13thread = new TwoBodyMOIntsTransform_13Inds*[thr_->nthread()];
  for (int i=0; inthread(); i++) {
    e13thread[i] = new TwoBodyMOIntsTransform_13Inds(this,i,thr_->nthread(),lock,tbints[i],-100.0,debug_);
  }
  
  /*-----------------------------------

    Start the integrals transformation

   -----------------------------------*/
  tim_enter("mp2-r12/a passes");
  if (me == 0 && top_mole_.nonnull() && top_mole_->if_to_checkpoint() && ints_acc_->can_restart()) {
    StateOutBin stateout(top_mole_->checkpoint_file());
    SavableState::save_state(top_mole_,stateout);
    ExEnv::out0() << indent << "Checkpointed the wave function" << endl;
  }

  for (int pass=0; passinit();
    for (int i=0; inthread(); i++) {
      e13thread[i]->set_i_offset(i_offset);
      e13thread[i]->set_ni(ni);
      thr_->add_thread(i,e13thread[i]);
#     if SINGLE_THREAD_E13
      e13thread[i]->run();
#     endif
    }
#   if !SINGLE_THREAD_E13
    thr_->start_threads();
    thr_->wait_threads();
#   endif
    tim_exit("ints+1qt+2qt");
    ExEnv::out0() << indent << "End of loop over shells" << endl;

    mem_->sync();  // Make sure ijsq is complete on each node before continuing
    integral_ijsq = (double*) mem_->localdata();

#if PRINT2Q
    {
      for(int te_type=0; te_typelocaldata();
#if PRINT3Q
    {
      for(int te_type=0; te_typelocaldata();

    // Zero out nonsymmetric integrals -- Pitzer theorem in action
    {
      for (int i = 0; isync();

#if PRINT4Q
    {
      for(int te_type=0; te_typestore_memorygrp(mem_,ni,memgrp_blocksize);
    tim_exit("MO ints store");
    mem_->sync();

    if (me == 0 && top_mole_.nonnull() && top_mole_->if_to_checkpoint() && ints_acc_->can_restart()) {
      StateOutBin stateout(top_mole_->checkpoint_file());
      SavableState::save_state(top_mole_,stateout);
      ExEnv::out0() << indent << "Checkpointed the wave function" << endl;
    }

  } // end of loop over passes
  tim_exit("mp2-r12/a passes");
  if (debug_)
    ExEnv::out0() << indent << "End of mp2-r12/a transformation" << endl;
  // Done storing integrals - commit the content
  // WARNING: it is not safe to use mem until deactivate has been called on the accumulator
  //          After that deactivate the size of mem will be 0 [mem->set_localsize(0)]
  ints_acc_->commit();

  
  for (int i=0; inthread(); i++) {
    delete e13thread[i];
  }
  delete[] e13thread;
  delete[] tbints; tbints = 0;
  delete[] vector2[0]; delete[] vector2;
  delete[] vector4[0]; delete[] vector4;

  tim_exit(tim_label.c_str());

  if (me == 0 && top_mole_.nonnull() && top_mole_->if_to_checkpoint()) {
    StateOutBin stateout(top_mole_->checkpoint_file());
    SavableState::save_state(top_mole_,stateout);
    ExEnv::out0() << indent << "Checkpointed the wave function" << endl;
  }

  print_footer();

#if CHECK_INTS_SYMM
  ExEnv::out0() << indent << "Detecting non-totally-symmetric integrals ... ";
  check_int_symm();
  ExEnv::out0() << "none" << endl;
#endif

}


////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/compute_vxb_a_asymm.cc��������������������������������������0000644�0013352�0000144�00000035161�10174777140�023656� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// compute_vxb_a_asymm.cc
//
// Copyright (C) 2004 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 
#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

#define PRINT_R12_INTERMED 0

void
R12IntEval::contrib_to_VXB_a_asymm_(const std::string& tform_name)
{
  if (evaluated_)
    return;
  LinearR12::ABSMethod abs_method = r12info_->abs_method();
  Ref msg = r12info_->msg();
  Ref mem = r12info_->mem();
  Ref thr = r12info_->thr();
  const int num_te_types = 4;
  enum te_types {eri=0, r12=1, r12t1=2, r12t2=3};

  tim_enter("mp2-r12a intermeds (asymmetric term)");

  int me = msg->me();
  int nproc = msg->n();
  
  // Do the AO->MO transform
  Ref ikjy_tform = get_tform_(tform_name);
  Ref ijky_acc = ikjy_tform->ints_acc();
  if (ijky_acc.null() || !ijky_acc->is_committed())
    ikjy_tform->compute();
  if (!ijky_acc->is_active())
    ijky_acc->activate();
  if (num_te_types != ijky_acc->num_te_types())
    throw std::runtime_error("R12IntEval::contrib_to_VXB_a_asymm_() -- number of MO integral types is wrong");

  Ref mospace1 = ikjy_tform->space2();
  Ref mospace2 = ikjy_tform->space4();

  ostringstream oss;
  oss << "\"" << mospace1->name() << "\"/\"" << mospace2->name() << "\"";
  std::string label = oss.str();
  ExEnv::out0() << endl << indent
                << "Entered " << label
                << " A (GEBC) intermediates evaluator" << endl;
  ExEnv::out0() << incindent;

  const int rank2 = mospace1->rank();
  const int rank4 = mospace2->rank();

  /*--------------------------------
    Compute MP2-R12/A intermediates
    and collect on node0
   --------------------------------*/
  ExEnv::out0() << indent << "Begin computation of intermediates" << endl;
  tim_enter("intermediates");
  SpatialMOPairIter_eq ij_iter(r12info_->act_occ_space());
  SpatialMOPairIter_eq kl_iter(r12info_->act_occ_space());
  int naa = ij_iter.nij_aa();          // Number of alpha-alpha pairs (i > j)
  int nab = ij_iter.nij_ab();          // Number of alpha-beta pairs
  if (debug_) {
    ExEnv::out0() << indent << "naa = " << naa << endl;
    ExEnv::out0() << indent << "nab = " << nab << endl;
  }

  // Compute intermediates
  if (debug_)
    ExEnv::out0() << indent << "Ready to compute MP2-R12/A (GEBC) intermediates" << endl;

  // Compute the number of tasks that have full access to the integrals
  // and split the work among them
  vector proc_with_ints;
  int nproc_with_ints = tasks_with_ints_(ijky_acc,proc_with_ints);

  
  //////////////////////////////////////////////////////////////
  //
  // Evaluation of the intermediates proceeds as follows:
  //
  //    loop over batches of kl, k >= l,  0<=k,l=j, 0<=i,jhas_access(me)) {

    for(kl_iter.start();int(kl_iter);kl_iter.next()) {

      const int kl = kl_iter.ij();
      // Figure out if this task will handle this kl
      int kl_proc = kl%nproc_with_ints;
      if (kl_proc != proc_with_ints[me])
        continue;
      const int k = kl_iter.i();
      const int l = kl_iter.j();
      const int kl_aa = kl_iter.ij_aa();
      const int kl_ab = kl_iter.ij_ab();
      const int lk_ab = kl_iter.ij_ba();

      if (debug_)
        ExEnv::outn() << indent << "task " << me << ": working on (k,l) = " << k << "," << l << " " << endl;

      // Get (|1/r12|), (|r12|), (|[r12,T1]|), and (|[r12,T2]|) integrals
      tim_enter("MO ints retrieve");
      double *klox_buf_eri = ijky_acc->retrieve_pair_block(k,l,R12IntsAcc::eri);
      double *klox_buf_r12 = ijky_acc->retrieve_pair_block(k,l,R12IntsAcc::r12);
      double *klox_buf_r12t1 = ijky_acc->retrieve_pair_block(k,l,R12IntsAcc::r12t1);
      double *klox_buf_r12t2 = ijky_acc->retrieve_pair_block(k,l,R12IntsAcc::r12t2);

      double *lkox_buf_eri = ijky_acc->retrieve_pair_block(l,k,R12IntsAcc::eri);
      double *lkox_buf_r12 = ijky_acc->retrieve_pair_block(l,k,R12IntsAcc::r12);
      double *lkox_buf_r12t1 = ijky_acc->retrieve_pair_block(l,k,R12IntsAcc::r12t1);
      double *lkox_buf_r12t2 = ijky_acc->retrieve_pair_block(l,k,R12IntsAcc::r12t2);
      tim_exit("MO ints retrieve");

      if (debug_)
        ExEnv::outn() << indent << "task " << me << ": obtained kl blocks" << endl;

      // to avoid every task hitting same ij at the same time, stagger ij-accesses, i.e. each kl task will start with ij=kl+1
      for(ij_iter.start(kl+1);int(ij_iter);ij_iter.next()) {

        const int i = ij_iter.i();
        const int j = ij_iter.j();
        const int ij_aa = ij_iter.ij_aa();
        const int ij_ab = ij_iter.ij_ab();
        const int ji_ab = ij_iter.ij_ba();

        if (debug_)
          ExEnv::outn() << indent << "task " << me << ": (k,l) = " << k << "," << l << ": (i,j) = " << i << "," << j << endl;

        tim_enter("MO ints retrieve");
        double *ijox_buf_r12 = ijky_acc->retrieve_pair_block(i,j,R12IntsAcc::r12);
        double *jiox_buf_r12 = ijky_acc->retrieve_pair_block(j,i,R12IntsAcc::r12);
        tim_exit("MO ints retrieve");

        if (debug_)
          ExEnv::outn() << indent << "task " << me << ": obtained ij blocks" << endl;


        tim_enter("MO ints contraction");
        double Vaa_ijkl, Vab_ijkl, Vab_jikl, Vab_ijlk, Vab_jilk;
        double Xaa_ijkl, Xab_ijkl, Xab_jikl, Xab_ijlk, Xab_jilk;
        double Taa_ijkl, Tab_ijkl, Tab_jikl, Tab_ijlk, Tab_jilk;
        Vaa_ijkl = Vab_ijkl = Vab_jikl = Vab_ijlk = Vab_jilk = 0.0;
        Xaa_ijkl = Xab_ijkl = Xab_jikl = Xab_ijlk = Xab_jilk = 0.0;
        Taa_ijkl = Tab_ijkl = Tab_jikl = Tab_ijlk = Tab_jilk = 0.0;
        for(int o=0; orelease_pair_block(i,j,R12IntsAcc::r12);
        ijky_acc->release_pair_block(j,i,R12IntsAcc::r12);
      }
      ijky_acc->release_pair_block(k,l,R12IntsAcc::eri);
      ijky_acc->release_pair_block(k,l,R12IntsAcc::r12);
      ijky_acc->release_pair_block(k,l,R12IntsAcc::r12t1);
      ijky_acc->release_pair_block(k,l,R12IntsAcc::r12t2);
      ijky_acc->release_pair_block(l,k,R12IntsAcc::eri);
      ijky_acc->release_pair_block(l,k,R12IntsAcc::r12);
      ijky_acc->release_pair_block(l,k,R12IntsAcc::r12t1);
      ijky_acc->release_pair_block(l,k,R12IntsAcc::r12t2);
    }
  }
  // Tasks that don't do any work here still need to create these timers
  tim_enter("MO ints retrieve");
  tim_exit("MO ints retrieve");
  tim_enter("MO ints contraction");
  tim_exit("MO ints contraction");

  tim_exit("intermediates");
  ExEnv::out0() << indent << "End of computation of intermediates" << endl;
  ijky_acc->deactivate();
  
  // Symmetrize B intermediate
  for(int ij=0;ijget_element(ij,kl) + Baa_->get_element(kl,ij));
      Baa_->set_element(ij,kl,belem);
      Baa_->set_element(kl,ij,belem);
    }

  for(int ij=0;ijget_element(ij,kl) + Bab_->get_element(kl,ij));
      Bab_->set_element(ij,kl,belem);
      Bab_->set_element(kl,ij,belem);
    }

  globally_sum_intermeds_();

  ExEnv::out0() << decindent;
  ExEnv::out0() << indent
                << "Exited " << label
                << " A (GEBC) intermediates evaluator" << endl;

  tim_exit("mp2-r12a intermeds (asymmetric term)");
  checkpoint_();
}

////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/compute_vxb_a_symm.cc���������������������������������������0000644�0013352�0000144�00000033606�10174777140�023517� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// compute_vxb_a_symm.cc
//
// Copyright (C) 2004 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 
#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

#define PRINT_R12_INTERMED 0

void
R12IntEval::contrib_to_VXB_a_symm_(const std::string& tform_name)
{
  if (evaluated_)
    return;
  LinearR12::ABSMethod abs_method = r12info_->abs_method();
  Ref msg = r12info_->msg();
  Ref mem = r12info_->mem();
  Ref thr = r12info_->thr();
  const int num_te_types = 3;
  enum te_types {eri=0, r12=1, r12t1=2};

  tim_enter("mp2-r12a intermeds (symmetric term)");

  int me = msg->me();
  int nproc = msg->n();
  
  // Do the AO->MO transform
  Ref ipjq_tform = get_tform_(tform_name);
  Ref ijpq_acc = ipjq_tform->ints_acc();
  if (ijpq_acc.null() || !ijpq_acc->is_committed())
    ipjq_tform->compute();
  if (!ijpq_acc->is_active())
    ijpq_acc->activate();
  if (num_te_types != ijpq_acc->num_te_types())
    throw std::runtime_error("R12IntEval::contrib_to_VXB_a_symm_() -- number of MO integral types is wrong");

  if (ipjq_tform->space2() != ipjq_tform->space4())
    throw std::runtime_error("R12IntEval::contrib_to_VXB_a_symm_() -- wrong type of transform is requested (space2 != space4)");
  Ref mospace = ipjq_tform->space2();

  ExEnv::out0() << endl << indent
                << "Entered \"" << mospace->name()
                << "\" A (GEBC) intermediates evaluator" << endl;
  ExEnv::out0() << incindent;

  int nocc_act = r12info_->nocc_act();
  int noso = mospace->rank();

  /*--------------------------------
    Compute MP2-R12/A intermediates
    and collect on node0
   --------------------------------*/
  ExEnv::out0() << indent << "Begin computation of intermediates" << endl;
  tim_enter("intermediates");
  SpatialMOPairIter_eq ij_iter(r12info_->act_occ_space());
  SpatialMOPairIter_eq kl_iter(r12info_->act_occ_space());
  int naa = ij_iter.nij_aa();          // Number of alpha-alpha pairs (i > j)
  int nab = ij_iter.nij_ab();          // Number of alpha-beta pairs
  if (debug_) {
    ExEnv::out0() << indent << "naa = " << naa << endl;
    ExEnv::out0() << indent << "nab = " << nab << endl;
  }

  // Compute intermediates
  if (debug_)
    ExEnv::out0() << indent << "Ready to compute MP2-R12/A (GEBC) intermediates" << endl;

  // Compute the number of tasks that have full access to the integrals
  // and split the work among them
  vector proc_with_ints;
  int nproc_with_ints = tasks_with_ints_(ijpq_acc,proc_with_ints);

  
  //////////////////////////////////////////////////////////////
  //
  // Evaluation of the intermediates proceeds as follows:
  //
  //    loop over batches of kl, k >= l,  0<=k,l=j, 0<=i,jhas_access(me)) {

    for(kl_iter.start();int(kl_iter);kl_iter.next()) {

      const int kl = kl_iter.ij();
      // Figure out if this task will handle this kl
      int kl_proc = kl%nproc_with_ints;
      if (kl_proc != proc_with_ints[me])
        continue;
      const int k = kl_iter.i();
      const int l = kl_iter.j();
      const int kl_aa = kl_iter.ij_aa();
      const int kl_ab = kl_iter.ij_ab();
      const int lk_ab = kl_iter.ij_ba();

      if (debug_)
        ExEnv::outn() << indent << "task " << me << ": working on (k,l) = " << k << "," << l << " " << endl;

      // Get (|1/r12|), (|r12|), and (|[r12,T1]|) integrals
      tim_enter("MO ints retrieve");
      double *klxy_buf_eri = ijpq_acc->retrieve_pair_block(k,l,R12IntsAcc::eri);
      double *klxy_buf_r12 = ijpq_acc->retrieve_pair_block(k,l,R12IntsAcc::r12);
      double *klxy_buf_r12t1 = ijpq_acc->retrieve_pair_block(k,l,R12IntsAcc::r12t1);
      double *lkxy_buf_r12t1 = ijpq_acc->retrieve_pair_block(l,k,R12IntsAcc::r12t1);
      tim_exit("MO ints retrieve");

      if (debug_)
        ExEnv::outn() << indent << "task " << me << ": obtained kl blocks" << endl;

      // to avoid every task hitting same ij at the same time, stagger ij-accesses, i.e. each kl task will start with ij=kl+1
      for(ij_iter.start(kl+1);int(ij_iter);ij_iter.next()) {

        const int i = ij_iter.i();
        const int j = ij_iter.j();
        const int ij_aa = ij_iter.ij_aa();
        const int ij_ab = ij_iter.ij_ab();
        const int ji_ab = ij_iter.ij_ba();

        if (debug_)
          ExEnv::outn() << indent << "task " << me << ": (k,l) = " << k << "," << l << ": (i,j) = " << i << "," << j << endl;

        tim_enter("MO ints retrieve");
        double *ijxy_buf_r12 = ijpq_acc->retrieve_pair_block(i,j,R12IntsAcc::r12);
        tim_exit("MO ints retrieve");

        if (debug_)
          ExEnv::outn() << indent << "task " << me << ": obtained ij blocks" << endl;


        tim_enter("MO ints contraction");
        double Vaa_ijkl, Vab_ijkl, Vab_jikl, Vab_ijlk, Vab_jilk;
        double Xaa_ijkl, Xab_ijkl, Xab_jikl, Xab_ijlk, Xab_jilk;
        double Taa_ijkl, Tab_ijkl, Tab_jikl, Tab_ijlk, Tab_jilk;
        Vaa_ijkl = Vab_ijkl = Vab_jikl = Vab_ijlk = Vab_jilk = 0.0;
        Xaa_ijkl = Xab_ijkl = Xab_jikl = Xab_ijlk = Xab_jilk = 0.0;
        Taa_ijkl = Tab_ijkl = Tab_jikl = Tab_ijlk = Tab_jilk = 0.0;

        const double pfac_xy = 0.5;
        for(int y=0;yrelease_pair_block(i,j,R12IntsAcc::r12);
      }
      ijpq_acc->release_pair_block(k,l,R12IntsAcc::eri);
      ijpq_acc->release_pair_block(k,l,R12IntsAcc::r12);
      ijpq_acc->release_pair_block(k,l,R12IntsAcc::r12t1);
      ijpq_acc->release_pair_block(l,k,R12IntsAcc::r12t1);
    }
  }
  // Tasks that don't do any work here still need to create these timers
  tim_enter("MO ints retrieve");
  tim_exit("MO ints retrieve");
  tim_enter("MO ints contraction");
  tim_exit("MO ints contraction");

  tim_exit("intermediates");
  ExEnv::out0() << indent << "End of computation of intermediates" << endl;
  ijpq_acc->deactivate();
  
  // Symmetrize B intermediate
  for(int ij=0;ijget_element(ij,kl) + Baa_->get_element(kl,ij));
      Baa_->set_element(ij,kl,belem);
      Baa_->set_element(kl,ij,belem);
    }

  for(int ij=0;ijget_element(ij,kl) + Bab_->get_element(kl,ij));
      Bab_->set_element(ij,kl,belem);
      Bab_->set_element(kl,ij,belem);
    }

  globally_sum_intermeds_();
  
  ExEnv::out0() << decindent;
  ExEnv::out0() << indent
                << "Exited \"" << mospace->name()
                << "\" A (GEBC) intermediates evaluator" << endl;

  tim_exit("mp2-r12a intermeds (symmetric term)");
  checkpoint_();
}

////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
��������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/dualbasis_mp2.cc��������������������������������������������0000644�0013352�0000144�00000016550�10174263041�022331� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// dualbasis_mp2.cc
//
// Copyright (C) 2004 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

void
R12IntEval::compute_dualEmp2_()
{
  if (evaluated_)
    return;
  Ref msg = r12info()->msg();
  Ref mem = r12info()->mem();
  Ref thr = r12info()->thr();
  const int num_te_types = 1;
  enum te_types {eri=0};

  tim_enter("dual-basis MP2 energy");
  ExEnv::out0() << endl << indent
	       << "Entered dual-basis MP2 energy evaluator" << endl;
  ExEnv::out0() << incindent;

  int me = msg->me();
  int nproc = msg->n();
  
  // Do the AO->MO transform
  form_canonvir_space_();
  Ref tfactory = r12info_->tfactory();
  tfactory->set_spaces(r12info_->act_occ_space(),canonvir_space_,
                       r12info_->act_occ_space(),canonvir_space_);
  Ref ipjq_tform = tfactory->twobody_transform_13("(ix|jy)");
  ipjq_tform->set_num_te_types(num_te_types);
  ipjq_tform->compute();
  Ref ijpq_acc = ipjq_tform->ints_acc();
  if (num_te_types != ijpq_acc->num_te_types())
    throw std::runtime_error("R12IntEval::compute_dualEmp2_() -- number of MO integral types is wrong");

  int nocc_act = r12info()->nocc_act();
  int ncanonvir = canonvir_space_->rank();

  ExEnv::out0() << indent << "Begin computation of energies" << endl;
  SpatialMOPairIter_eq kl_iter(r12info_->act_occ_space());
  int naa = kl_iter.nij_aa();          // Number of alpha-alpha pairs (i > j)
  int nab = kl_iter.nij_ab();          // Number of alpha-beta pairs
  if (debug_) {
    ExEnv::out0() << indent << "naa = " << naa << endl;
    ExEnv::out0() << indent << "nab = " << nab << endl;
  }

  // Compute the number of tasks that have full access to the integrals
  // and split the work among them
  vector proc_with_ints;
  int nproc_with_ints = tasks_with_ints_(ijpq_acc,proc_with_ints);

  RefDiagSCMatrix act_occ_evals = r12info_->act_occ_space()->evals();
  RefDiagSCMatrix canonvir_evals = canonvir_space_->evals();

  if (ijpq_acc->has_access(me)) {

    for(kl_iter.start();int(kl_iter);kl_iter.next()) {

      const int kl = kl_iter.ij();
      // Figure out if this task will handle this kl
      int kl_proc = kl%nproc_with_ints;
      if (kl_proc != proc_with_ints[me])
        continue;
      const int k = kl_iter.i();
      const int l = kl_iter.j();
      const int kl_aa = kl_iter.ij_aa();
      const int kl_ab = kl_iter.ij_ab();
      const int lk_ab = kl_iter.ij_ba();

      if (debug_)
        ExEnv::outn() << indent << "task " << me << ": working on (k,l) = " << k << "," << l << " " << endl;

      // Get (|1/r12|) integrals
      tim_enter("MO ints retrieve");
      double *klxy_buf_eri = ijpq_acc->retrieve_pair_block(k,l,R12IntsAcc::eri);
      tim_exit("MO ints retrieve");

      if (debug_)
        ExEnv::outn() << indent << "task " << me << ": obtained kl blocks" << endl;

      // Compute MP2 energies
      double emp2_aa = 0.0;
      double emp2_ab = 0.0;
      for(int a=0; arelease_pair_block(k,l,R12IntsAcc::eri);
    }
  }

  // Tasks that don't do any work here still need to create these timers
  tim_enter("MO ints retrieve");
  tim_exit("MO ints retrieve");

  ExEnv::out0() << indent << "End of computation of energies" << endl;
  ijpq_acc->deactivate();
  
  globally_sum_intermeds_();

  ExEnv::out0() << decindent;
  ExEnv::out0() << indent << "Exited dual-basis MP2 energy evaluator" << endl;

  tim_exit("dual-basis MP2 energy");
  checkpoint_();
  
  return;
}

void
R12IntEval::compute_dualEmp1_()
{
  if (evaluated_)
    return;
  Ref msg = r12info()->msg();
  Ref mem = r12info()->mem();
  Ref thr = r12info()->thr();
  const int num_te_types = 1;
  enum te_types {eri=0};

  tim_enter("dual-basis MP1 energy");
  ExEnv::out0() << endl << indent
	       << "Entered dual-basis MP1 energy evaluator" << endl;
  ExEnv::out0() << incindent;

  int me = msg->me();
  int nproc = msg->n();
  
  // Compute act.occ./aux.virt. Fock matrix
  form_canonvir_space_();
  Ref occ_space = r12info_->occ_space();
  RefSCMatrix F_aocc_canonvir = fock_(occ_space,occ_space,canonvir_space_);

  int nocc = r12info()->nocc();
  int ncanonvir = canonvir_space_->rank();
  RefDiagSCMatrix occ_evals = r12info_->occ_space()->evals();
  RefDiagSCMatrix canonvir_evals = canonvir_space_->evals();

  double emp1 = 0.0;
  for(int i=0; iref()->energy() - 2.0*emp1 << endl;

  ExEnv::out0() << decindent;
  ExEnv::out0() << endl << "Exited dual-basis MP1 energy evaluator" << endl;

  tim_exit("dual-basis MP1 energy");
}

////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
��������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/ebc_contribs.cc���������������������������������������������0000644�0013352�0000144�00000055004�10263513630�022236� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// ebc_contribs.cc
//
// Copyright (C) 2004 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 
#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

#define TEST_T2 0
#define TEST_A 0
// if set to 1 then use f+k rather than f to compute A
#define A_DIRECT_EXCLUDE_K 0

//
// these are for testing purposes only
//
// use the commutator form A
#define USE_A_COMM_IN_B_EBC 0
#define ACOMM_INCLUDE_TR_ONLY 0
#define ACOMM_INCLUDE_R_ONLY 0

void
R12IntEval::compute_T2_()
{
  if (evaluated_)
    return;

  Ref ipjq_tform = get_tform_("(ip|jq)");
  Ref ijpq_acc = ipjq_tform->ints_acc();
  if (!ijpq_acc->is_committed())
    ipjq_tform->compute();
  if (!ijpq_acc->is_active())
    ijpq_acc->activate();

  tim_enter("mp2 t2 amplitudes");

  ExEnv::out0() << endl << indent
                << "Entered MP2 T2 amplitude evaluator" << endl;
  ExEnv::out0() << incindent;

  Ref msg = r12info_->msg();
  int me = msg->me();
  int nproc = msg->n();

  const int noso = r12info_->mo_space()->rank();
  const int nocc = r12info_->nocc();
  const int nfzv = r12info_->nfzv();
  Ref mo_space = r12info_->obs_space();
  Ref act_occ_space = r12info_->act_occ_space();
  Ref act_vir_space = r12info_->act_vir_space();
  
  SpatialMOPairIter_eq ij_iter(act_occ_space);
  SpatialMOPairIter_eq ab_iter(act_vir_space);
  int naa = ij_iter.nij_aa();          // Number of alpha-alpha pairs (i > j)
  int nab = ij_iter.nij_ab();          // Number of alpha-beta pairs
  if (debug_) {
    ExEnv::out0() << indent << "naa = " << naa << endl;
    ExEnv::out0() << indent << "nab = " << nab << endl;
  }
  
  // Compute the number of tasks that have full access to the integrals
  // and split the work among them
  vector proc_with_ints;
  int nproc_with_ints = tasks_with_ints_(ijpq_acc,proc_with_ints);
  
  //////////////////////////////////////////////////////////////
  //
  // Evaluation of the MP2 T2 amplitudes proceeds as follows:
  //
  //    loop over batches of ij,
  //      load (ijxy)=(ix|jy) into memory
  //
  //      loop over xy, 0<=xretrieve_pair_block(i,j,R12IntsAcc::eri);
    tim_exit("MO ints retrieve");

    if (debug_)
      ExEnv::outn() << indent << "task " << me << ": obtained ij blocks" << endl;

    // Compute MP2 energies
    RefDiagSCMatrix act_occ_evals = r12info_->act_occ_space()->evals();
    RefDiagSCMatrix all_evals = r12info_->obs_space()->evals();
    double T2_aa_ijab = 0.0;
    double T2_ab_ijab = 0.0;

    for(ab_iter.start();int(ab_iter);ab_iter.next()) {

      const int a = ab_iter.i();
      const int b = ab_iter.j();
      const int ab_aa = ab_iter.ij_aa();
      const int ab_ab = ab_iter.ij_ab();
      const int ba_ab = ab_iter.ij_ba();

      const int aa = a + nocc;
      const int bb = b + nocc;

      const int ab_offset = aa*noso+bb;
      const int ba_offset = bb*noso+aa;
#if TEST_T2
      const double oo_delta_ijab = -1.0/sqrt(-act_occ_evals(i)-act_occ_evals(j)+all_evals(aa)+all_evals(bb));
#else
      const double oo_delta_ijab = -1.0/(-act_occ_evals(i)-act_occ_evals(j)+all_evals(aa)+all_evals(bb));
#endif
      const double eri_iajb = ijxy_buf_eri[ab_offset];
      const double eri_ibja = ijxy_buf_eri[ba_offset];
      const double T2_ab_ijab = eri_iajb * oo_delta_ijab;
      const double T2_ab_ijba = eri_ibja * oo_delta_ijab;
      T2ab_.set_element(ij_ab,ab_ab,T2_ab_ijab);
      T2ab_.set_element(ji_ab,ba_ab,T2_ab_ijab);
      T2ab_.set_element(ji_ab,ab_ab,T2_ab_ijba);
      T2ab_.set_element(ij_ab,ba_ab,T2_ab_ijba);

      if (ij_aa != -1 && ab_aa != -1) {
        const double T2_aa_ijab = (eri_iajb - eri_ibja) * oo_delta_ijab;
        T2aa_.set_element(ij_aa,ab_aa,T2_aa_ijab);
      }

    }
    
    ijpq_acc->release_pair_block(i,j,R12IntsAcc::eri);
  }

  globally_sum_intermeds_();

#if TEST_T2
  // As a test -- compute MP2 energies
  RefSCMatrix emp2pair_aa = T2aa_*T2aa_.t();
  RefSCMatrix emp2pair_ab = T2ab_*T2ab_.t();
  emp2pair_aa.scale(-2.0);
  emp2pair_ab.scale(-1.0);
  emp2pair_aa.print("Alpha-alpha MP2 energies");
  emp2pair_ab.print("Alpha-beta MP2 energies");
#endif

  ExEnv::out0() << decindent;
  ExEnv::out0() << indent << "Exited MP2 T2 amplitude evaluator" << endl;

  tim_exit("mp2 t2 amplitudes");
}


void
R12IntEval::compute_R_()
{
  if (evaluated_)
    return;

  // This functions assumes that virtuals are expanded in the same basis
  // as the occupied orbitals
  if (!r12info_->basis_vir()->equiv(r12info_->basis()))
    throw std::runtime_error("R12IntEval::compute_R_() -- should not be called when the basis set for virtuals \
differs from the basis set for occupieds");

  Ref ipjq_tform = get_tform_("(ip|jq)");
  Ref ijpq_acc = ipjq_tform->ints_acc();
  if (!ijpq_acc->is_committed())
    ipjq_tform->compute();
  if (!ijpq_acc->is_active())
    ijpq_acc->activate();

  tim_enter("R intermediate");

  Ref msg = r12info_->msg();
  int me = msg->me();
  int nproc = msg->n();
  ExEnv::out0() << endl << indent
    << "Entered R amplitude evaluator" << endl;
  ExEnv::out0() << incindent;

  const int noso = r12info_->mo_space()->rank();
  const int nocc = r12info_->nocc();
  const int nfzv = r12info_->nfzv();
  Ref mo_space = r12info_->obs_space();
  Ref act_occ_space = r12info_->act_occ_space();
  Ref act_vir_space = r12info_->act_vir_space();

  SpatialMOPairIter_eq ij_iter(act_occ_space);
  SpatialMOPairIter_eq ab_iter(act_vir_space);
  int naa = ij_iter.nij_aa();          // Number of alpha-alpha pairs (i > j)
  int nab = ij_iter.nij_ab();          // Number of alpha-beta pairs
  if (debug_) {
    ExEnv::out0() << indent << "naa = " << naa << endl;
    ExEnv::out0() << indent << "nab = " << nab << endl;
  }

  // Compute the number of tasks that have full access to the integrals
  // and split the work among them
  vector proc_with_ints;
  int nproc_with_ints = tasks_with_ints_(ijpq_acc,proc_with_ints);

  for(ij_iter.start();int(ij_iter);ij_iter.next()) {

    const int ij = ij_iter.ij();
    // Figure out if this task will handle this ij
    int ij_proc = ij%nproc_with_ints;
    if (ij_proc != proc_with_ints[me])
      continue;
    const int i = ij_iter.i();
    const int j = ij_iter.j();
    const int ij_aa = ij_iter.ij_aa();
    const int ij_ab = ij_iter.ij_ab();
    const int ji_ab = ij_iter.ij_ba();

    if (debug_)
      ExEnv::outn() << indent << "task " << me << ": working on (i,j) = " << i << "," << j << " " << endl;

    // Get (|1/r12|) integrals
    tim_enter("MO ints retrieve");
    double *ijxy_buf_r12 = ijpq_acc->retrieve_pair_block(i,j,R12IntsAcc::r12);
    tim_exit("MO ints retrieve");

    if (debug_)
      ExEnv::outn() << indent << "task " << me << ": obtained ij blocks" << endl;

    // Compute MP2 energies
    RefDiagSCMatrix act_occ_evals = r12info_->act_occ_space()->evals();
    RefDiagSCMatrix all_evals = r12info_->obs_space()->evals();
    double R_aa_ijab = 0.0;
    double R_ab_ijab = 0.0;

    for(ab_iter.start();int(ab_iter);ab_iter.next()) {

      const int a = ab_iter.i();
      const int b = ab_iter.j();
      const int ab_aa = ab_iter.ij_aa();
      const int ab_ab = ab_iter.ij_ab();
      const int ba_ab = ab_iter.ij_ba();

      const int aa = a + nocc;
      const int bb = b + nocc;

      const int ab_offset = aa*noso+bb;
      const int ba_offset = bb*noso+aa;
      const double r12_iajb = ijxy_buf_r12[ab_offset];
      const double r12_ibja = ijxy_buf_r12[ba_offset];
      Rab_.set_element(ij_ab,ab_ab,r12_iajb);
      Rab_.set_element(ji_ab,ba_ab,r12_iajb);
      Rab_.set_element(ji_ab,ab_ab,r12_ibja);
      Rab_.set_element(ij_ab,ba_ab,r12_ibja);

      if (ij_aa != -1 && ab_aa != -1) {
        const double R_aa_ijab = (r12_iajb - r12_ibja);
        Raa_.set_element(ij_aa,ab_aa,R_aa_ijab);
      }

    }

    ijpq_acc->release_pair_block(i,j,R12IntsAcc::r12);
  }

  globally_sum_intermeds_();

  ExEnv::out0() << decindent;
  ExEnv::out0() << indent << "Exited R amplitude evaluator" << endl;

  tim_exit("R intermediate");
}


void
R12IntEval::compute_A_simple_()
{
  if (abs_method_ == LinearR12::ABS_ABS || abs_method_ == LinearR12::ABS_ABSPlus)
    throw std::runtime_error("R12IntEval::compute_A_simple_() -- A intermediate can only be computed using a CABS (or CABS+) approach");

  if (evaluated_)
    return;

  tim_enter("A intermediate");

  const int num_te_types = 2;
  
  Ref msg = r12info_->msg();
  int me = msg->me();
  int nproc = msg->n();
  ExEnv::out0() << endl << indent
    << "Entered A intermediate evaluator" << endl;
  ExEnv::out0() << incindent;

  const int noso = r12info_->mo_space()->rank();
  const int nocc = r12info_->nocc();
  const int nfzv = r12info_->nfzv();
  const int nvir_act = noso - nocc - nfzv;
  Ref act_occ_space = r12info_->act_occ_space();
  Ref mo_space = r12info_->obs_space();
  Ref act_vir_space = r12info_->act_vir_space();

  // compute the Fock matrix between the complement and virtuals and
  // create the new Fock-weighted space
  Ref ribs_space = r12info_->ribs_space();
#if A_DIRECT_EXCLUDE_K
  RefSCMatrix F_ri_v = fock_(r12info_->occ_space(),ribs_space,act_vir_space,1.0,0.0);
#else
  RefSCMatrix F_ri_v = fock_(r12info_->occ_space(),ribs_space,act_vir_space);
#endif
  if (debug_ > 1)
    F_ri_v.print("Fock matrix (RI-BS/act.virt.)");
  if (debug_ > 0)
    print_scmat_norms(F_ri_v,"Fock matrix (RI-BS/act.virt.)");

  Ref act_fvir_space = new MOIndexSpace("Fock-weighted active unoccupied MOs sorted by energy",
                                                      act_vir_space, ribs_space->coefs()*F_ri_v, ribs_space->basis());

  // Do the AO->MO transform
  Ref tfactory = r12info_->tfactory();
  tfactory->set_spaces(act_occ_space,act_vir_space,
                       act_occ_space,act_fvir_space);
  Ref iajBf_tform = tfactory->twobody_transform_13("(ia|jB_f)");
  iajBf_tform->set_num_te_types(num_te_types);
  iajBf_tform->compute();
  Ref ijaBf_acc = iajBf_tform->ints_acc();
  
  SpatialMOPairIter_eq ij_iter(act_occ_space);
  SpatialMOPairIter_eq ab_iter(act_vir_space);
  int naa = ij_iter.nij_aa();          // Number of alpha-alpha pairs (i > j)
  int nab = ij_iter.nij_ab();          // Number of alpha-beta pairs
  if (debug_) {
    ExEnv::out0() << indent << "naa = " << naa << endl;
    ExEnv::out0() << indent << "nab = " << nab << endl;
  }

  // Compute the number of tasks that have full access to the integrals
  // and split the work among them
  vector proc_with_ints;
  int nproc_with_ints = tasks_with_ints_(ijaBf_acc,proc_with_ints);

  //////////////////////////////////////////////////////////////
  //
  // Evaluation of A intermedates proceeds as follows:
  //
  //    loop over batches of ij,
  //      load (ijxy)=(ix|jy) into memory
  //
  //      loop over xy, 0<=xretrieve_pair_block(i,j,R12IntsAcc::r12);
    double *jiaBf_buf_r12 = ijaBf_acc->retrieve_pair_block(j,i,R12IntsAcc::r12);
    tim_exit("MO ints retrieve");

    if (debug_)
      ExEnv::outn() << indent << "task " << me << ": obtained ij blocks" << endl;

    // Compute contributions to A
    for(ab_iter.start();int(ab_iter);ab_iter.next()) {

      const int a = ab_iter.i();
      const int b = ab_iter.j();
      const int ab_aa = ab_iter.ij_aa();
      const int ab_ab = ab_iter.ij_ab();
      const int ba_ab = ab_iter.ij_ba();

      const int ab_offset = a*nvir_act+b;
      const int ba_offset = b*nvir_act+a;

      const double r12_iajBf = ijaBf_buf_r12[ab_offset];
      const double r12_jaiBf = jiaBf_buf_r12[ab_offset];
      const double r12_ibjAf = ijaBf_buf_r12[ba_offset];
      const double r12_jbiAf = jiaBf_buf_r12[ba_offset];

      const double A_ab_ijab = 0.5*(r12_jbiAf + r12_iajBf);
      const double A_ab_ijba = 0.5*(r12_ibjAf + r12_jaiBf);
      Aab_.set_element(ij_ab,ab_ab,A_ab_ijab);
      Aab_.set_element(ji_ab,ba_ab,A_ab_ijab);
      Aab_.set_element(ji_ab,ab_ab,A_ab_ijba);
      Aab_.set_element(ij_ab,ba_ab,A_ab_ijba);

      if (ij_aa != -1 && ab_aa != -1) {
        const double A_aa_ijab = 0.5*(r12_jbiAf - r12_ibjAf + r12_iajBf - r12_jaiBf);
        Aaa_.set_element(ij_aa,ab_aa,A_aa_ijab);
      }

    }

    ijaBf_acc->release_pair_block(i,j,R12IntsAcc::r12);
    ijaBf_acc->release_pair_block(j,i,R12IntsAcc::r12);
  }

  globally_sum_intermeds_();

#if TEST_A
  Aaa_.print("Alpha-alpha A intermediate");
  Aab_.print("Alpha-beta A intermediate");
#endif

  ExEnv::out0() << decindent;
  ExEnv::out0() << indent << "Exited A intermediate evaluator" << endl;

  tim_exit("A intermediate");
}

void
R12IntEval::compute_A_via_commutator_()
{
  if (evaluated_)
    return;

  // This functions assumes that virtuals are expanded in the same basis
  // as the occupied orbitals
  if (!r12info_->basis_vir()->equiv(r12info_->basis()))
    throw std::runtime_error("R12IntEval::compute_A_via_commutator_() -- should not be called when the basis set for virtuals \
differs from the basis set for occupieds");

  Ref ipjq_tform = get_tform_("(ip|jq)");
  Ref ijpq_acc = ipjq_tform->ints_acc();
  if (!ijpq_acc->is_committed())
    ipjq_tform->compute();
  if (!ijpq_acc->is_active())
    ijpq_acc->activate();

  tim_enter("A intermediate via [T,r]");

  Ref msg = r12info_->msg();
  int me = msg->me();
  int nproc = msg->n();
  ExEnv::out0() << endl << indent
    << "Entered A amplitude (via [T,r]) evaluator" << endl;
  ExEnv::out0() << incindent;

  const int noso = r12info_->mo_space()->rank();
  const int nocc = r12info_->nocc();
  const int nfzv = r12info_->nfzv();
  Ref mo_space = r12info_->obs_space();
  Ref act_occ_space = r12info_->act_occ_space();
  Ref act_vir_space = r12info_->act_vir_space();

  SpatialMOPairIter_eq ij_iter(act_occ_space);
  SpatialMOPairIter_eq ab_iter(act_vir_space);
  int naa = ij_iter.nij_aa();          // Number of alpha-alpha pairs (i > j)
  int nab = ij_iter.nij_ab();          // Number of alpha-beta pairs
  if (debug_) {
    ExEnv::out0() << indent << "naa = " << naa << endl;
    ExEnv::out0() << indent << "nab = " << nab << endl;
  }

  // Compute the number of tasks that have full access to the integrals
  // and split the work among them
  vector proc_with_ints;
  int nproc_with_ints = tasks_with_ints_(ijpq_acc,proc_with_ints);

  for(ij_iter.start();int(ij_iter);ij_iter.next()) {

    const int ij = ij_iter.ij();
    // Figure out if this task will handle this ij
    int ij_proc = ij%nproc_with_ints;
    if (ij_proc != proc_with_ints[me])
      continue;
    const int i = ij_iter.i();
    const int j = ij_iter.j();
    const int ij_aa = ij_iter.ij_aa();
    const int ij_ab = ij_iter.ij_ab();
    const int ji_ab = ij_iter.ij_ba();

    if (debug_)
      ExEnv::outn() << indent << "task " << me << ": working on (i,j) = " << i << "," << j << " " << endl;

    // Get (|1/r12|) integrals
    tim_enter("MO ints retrieve");
    double *ijxy_buf_r12 = ijpq_acc->retrieve_pair_block(i,j,R12IntsAcc::r12);
    double *ijxy_buf_r12t1 = ijpq_acc->retrieve_pair_block(i,j,R12IntsAcc::r12t1);
    double *jixy_buf_r12t1 = ijpq_acc->retrieve_pair_block(j,i,R12IntsAcc::r12t1);
    tim_exit("MO ints retrieve");

    if (debug_)
      ExEnv::outn() << indent << "task " << me << ": obtained ij blocks" << endl;

    RefDiagSCMatrix act_occ_evals = r12info_->act_occ_space()->evals();
    RefDiagSCMatrix all_evals = r12info_->obs_space()->evals();
    double R_aa_ijab = 0.0;
    double R_ab_ijab = 0.0;
    double TR_aa_ijab = 0.0;
    double TR_ab_ijab = 0.0;

    for(ab_iter.start();int(ab_iter);ab_iter.next()) {

      const int a = ab_iter.i();
      const int b = ab_iter.j();
      const int ab_aa = ab_iter.ij_aa();
      const int ab_ab = ab_iter.ij_ab();
      const int ba_ab = ab_iter.ij_ba();

      const int aa = a + nocc;
      const int bb = b + nocc;

      const int ab_offset = aa*noso+bb;
      const int ba_offset = bb*noso+aa;
      const double r12_iajb = ijxy_buf_r12[ab_offset];
      const double r12_ibja = ijxy_buf_r12[ba_offset];
      const double t1r12_iajb = -ijxy_buf_r12t1[ab_offset];
      const double t1r12_ibja = -ijxy_buf_r12t1[ba_offset];
      const double t2r12_iajb = -jixy_buf_r12t1[ba_offset];
      const double t2r12_ibja = -jixy_buf_r12t1[ab_offset];
#if ACOMM_INCLUDE_TR_ONLY
      double Aab_ij_ab = 0.5 * ( -(t1r12_iajb + t2r12_iajb) );
      double Aab_ij_ba = 0.5 * ( -(t1r12_ibja + t2r12_ibja) );
#elif ACOMM_INCLUDE_R_ONLY
      double Aab_ij_ab = 0.5 * ( r12_iajb );
      double Aab_ij_ba = 0.5 * ( r12_ibja );
#else
      double Aab_ij_ab = 0.5 * ( -(t1r12_iajb + t2r12_iajb) - (all_evals(aa) + all_evals(bb) -
                                                              act_occ_evals(i) - act_occ_evals(j))*r12_iajb );
      double Aab_ij_ba = 0.5 * ( -(t1r12_ibja + t2r12_ibja) - (all_evals(aa) + all_evals(bb) -
                                                              act_occ_evals(i) - act_occ_evals(j))*r12_ibja );
#endif
      Ac_ab_.set_element(ij_ab,ab_ab,Aab_ij_ab);
      Ac_ab_.set_element(ji_ab,ba_ab,Aab_ij_ab);
      Ac_ab_.set_element(ji_ab,ab_ab,Aab_ij_ba);
      Ac_ab_.set_element(ij_ab,ba_ab,Aab_ij_ba);

      if (ij_aa != -1 && ab_aa != -1) {
        Ac_aa_.set_element(ij_aa,ab_aa,Aab_ij_ab - Aab_ij_ba);
      }

    }

    ijpq_acc->release_pair_block(i,j,R12IntsAcc::r12);
    ijpq_acc->release_pair_block(i,j,R12IntsAcc::r12t1);
    ijpq_acc->release_pair_block(j,i,R12IntsAcc::r12t1);
  }

  globally_sum_intermeds_();

#if TEST_A
  Ac_aa_.print("Alpha-alpha A intermediate");
  Ac_ab_.print("Alpha-beta A intermediate");
#endif

  ExEnv::out0() << decindent;
  ExEnv::out0() << indent << "Exited A amplitude (via [T,r]) evaluator" << endl;

  tim_exit("A intermediate via [T,r]");
}


void
R12IntEval::AT2_contrib_to_V_()
{
  if (evaluated_)
    return;
  if (r12info_->msg()->me() == 0) {
    RefSCMatrix Vaa = Aaa_*T2aa_.t();
    Vaa_.accumulate(Vaa);
    RefSCMatrix Vab = Aab_*T2ab_.t();
    Vab_.accumulate(Vab);  
    if (debug_ > 0) {
      print_scmat_norms(Vaa,"Alpha-alpha AT2 contribution to V");
      print_scmat_norms(Vab,"Alpha-beta AT2 contribution to V");
    }
  }
  globally_sum_intermeds_();
}

void
R12IntEval::AR_contrib_to_B_()
{
  if (evaluated_)
    return;
  if (r12info_->msg()->me() == 0) {
#if USE_A_COMM_IN_B_EBC
    RefSCMatrix AR_aa = Ac_aa_*Raa_.t();
    RefSCMatrix AR_ab = Ac_ab_*Rab_.t();
    double scale = -0.5;
#else
    RefSCMatrix AR_aa = Aaa_*Raa_.t();
    RefSCMatrix AR_ab = Aab_*Rab_.t();
    double scale = -0.5;
#endif
    RefSCMatrix Baa = Baa_.clone();  Baa.assign(0.0);
    RefSCMatrix Bab = Bab_.clone();  Bab.assign(0.0);
    AR_aa.scale(scale); Baa.accumulate(AR_aa);
    RefSCMatrix AR_aa_t = AR_aa.t();
    Baa.accumulate(AR_aa_t);
    AR_ab.scale(scale); Bab.accumulate(AR_ab);
    RefSCMatrix AR_ab_t = AR_ab.t();
    Bab.accumulate(AR_ab_t);
    if (debug_ > 1) {
      Baa.print("Alpha-alpha B^{EBC} contribution");
      Bab.print("Alpha-beta B^{EBC} contribution");
    }
    Baa_.accumulate(Baa);
    Bab_.accumulate(Bab);
    if (debug_ > 0) {
      print_scmat_norms(Baa,"Alpha-alpha AR contribution to B");
      print_scmat_norms(Bab,"Alpha-beta AR contribution to B");
    }
  }
  globally_sum_intermeds_();
}

////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/exchange.cc�������������������������������������������������0000644�0013352�0000144�00000012231�10174263041�021356� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// exchange.cc
//
// Copyright (C) 2004 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 
#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

RefSCMatrix
R12IntEval::exchange_(const Ref& occ_space, const Ref& bra_space,
                      const Ref& ket_space)
{
  Ref msg = r12info()->msg();
  const int num_te_types = 1;
  enum te_types {eri=0};

  tim_enter("exchange");

  int me = msg->me();
  int nproc = msg->n();
  ExEnv::out0() << endl << indent
	       << "Entered exchange matrix evaluator" << endl;
  ExEnv::out0() << incindent;

  // Do the AO->MO transform
  Ref tfactory = r12info_->tfactory();
  // Gaussians are real, hence occ_space and bra_space can be swapped
  tfactory->set_spaces(occ_space,bra_space,
                       occ_space,ket_space);
  Ref mxny_tform = tfactory->twobody_transform_13("(mx|ny)");
  mxny_tform->set_num_te_types(num_te_types);
  mxny_tform->compute();
  Ref mnxy_acc = mxny_tform->ints_acc();

  const int nocc = occ_space->rank();
  const int nbra = bra_space->rank();
  const int nket = ket_space->rank();
  const int nbraket = nbra*nket;

  ExEnv::out0() << indent << "Begin computation of exchange matrix" << endl;
  if (debug_) {
    ExEnv::out0() << indent << "nbra = " << nbra << endl;
    ExEnv::out0() << indent << "nket = " << nket << endl;
    ExEnv::out0() << indent << "nocc = " << nocc << endl;
  }

  // Compute the number of tasks that have full access to the integrals
  // and split the work among them
  vector proc_with_ints;
  int nproc_with_ints = tasks_with_ints_(mnxy_acc,proc_with_ints);
  
  //////////////////////////////////////////////////////////////
  //
  // Evaluation of the exchange matrix proceeds as follows:
  //
  //    loop over batches of mm, 0<=mhas_access(me)) {

    for(int m=0; mretrieve_pair_block(m,m,R12IntsAcc::eri);
      tim_exit("MO ints retrieve");

      if (debug_)
        ExEnv::outn() << indent << "task " << me << ": obtained mm block" << endl;

      const double one = 1.0;
      const int unit_stride = 1;
      F77_DAXPY(&nbraket,&one,mmxy_buf_eri,&unit_stride,K_xy,&unit_stride);

      mnxy_acc->release_pair_block(m,m,R12IntsAcc::eri);
    }
  }
  // Tasks that don't do any work here still need to create these timers
  tim_enter("MO ints retrieve");
  tim_exit("MO ints retrieve");

  ExEnv::out0() << indent << "End of computation of exchange matrix" << endl;
  mnxy_acc->deactivate();

  msg->sum(K_xy,nbraket);
  
  RefSCMatrix K(bra_space->coefs()->coldim(), ket_space->coefs()->coldim(), bra_space->coefs()->kit());
  K.assign(K_xy);
  delete[] K_xy;
  
  ExEnv::out0() << decindent;
  ExEnv::out0() << indent << "Exited exchange matrix evaluator" << endl;
  tim_exit("exchange");

  return K;
}

////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/f77sym.in���������������������������������������������������0000644�0013352�0000144�00000000135�10203215535�020747� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������
#define F77_DGEMM
#define F77_DAXPY
#define F77_DDOT
#define F77_DGESVD
#define F77_DSPSVX

�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/fock.cc�����������������������������������������������������0000644�0013352�0000144�00000007207�10263513635�020533� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// fock.cc
//
// Copyright (C) 2004 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 

using namespace std;
using namespace sc;

RefSCMatrix
R12IntEval::fock_(const Ref& occ_space, const Ref& bra_space,
                  const Ref& ket_space, double scale_J, double scale_K)
{
  const Ref bs1 = bra_space->basis();
  const Ref bs2 = ket_space->basis();
  const bool bs1_eq_bs2 = (bs1 == bs2);
  int nshell1 = bs1->nshell();
  int nshell2 = bs2->nshell();

  RefSCMatrix vec1t = bra_space->coefs().t();
  RefSCMatrix vec2 = ket_space->coefs();

  Ref localints = r12info_->integral()->clone();
  localints->set_basis(bs1,bs2);

  Ref h_ints = localints->hcore();

  // form AO moment matrices
  RefSCDimension aodim1 = vec1t.coldim();
  RefSCDimension aodim2 = vec2.rowdim();
  Ref aokit = bs1->so_matrixkit();
  RefSCMatrix h(aodim1, aodim2, aokit);
  h.assign(0.0);
  
  for(int sh1=0; sh1shell_to_function(sh1);
    int nbf1 = bs1->shell(sh1).nfunction();

    int sh2max;
    if (bs1_eq_bs2)
      sh2max = sh1;
    else
      sh2max = nshell2-1;
    
    for(int sh2=0; sh2<=sh2max; sh2++) {
      int bf2_offset = bs2->shell_to_function(sh2);
      int nbf2 = bs2->shell(sh2).nfunction();
      
      h_ints->compute_shell(sh1,sh2);
      const double *hintsptr = h_ints->buffer();

      int bf1_index = bf1_offset;
      for(int bf1=0; bf1nbasis();
    for(int bf1=0; bf1 1) {
    F.print("Fock matrix");
  }
  
  return F;
}

///////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/gbc_contribs.cc���������������������������������������������0000644�0013352�0000144�00000055643�10256302137�022251� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// gbc_contribs.cc
//
// Copyright (C) 2004 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 
#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

void
R12IntEval::compute_B_gbc_1_()
{
  if (abs_method_ == LinearR12::ABS_ABS || abs_method_ == LinearR12::ABS_ABSPlus)
    throw std::runtime_error("R12IntEval::compute_B_gbc_1_() -- B(GBC1) term can only be computed using a CABS (or CABS+) approach");

  if (evaluated_)
    return;

  Ref ipjq_tform = get_tform_("(ip|jq)");
  Ref ijpq_acc = ipjq_tform->ints_acc();
  if (!ijpq_acc->is_committed())
    ipjq_tform->compute();
  if (!ijpq_acc->is_active())
    ijpq_acc->activate();

  tim_enter("B(GBC1) intermediate");

  const int num_te_types = 2;
  
  Ref msg = r12info()->msg();
  int me = msg->me();
  int nproc = msg->n();
  ExEnv::out0() << endl << indent
    << "Entered B(GBC1) intermediate evaluator" << endl;
  ExEnv::out0() << incindent;

  RefSCMatrix B_gbc1_aa = Baa_.clone();  B_gbc1_aa.assign(0.0);
  RefSCMatrix B_gbc1_ab = Bab_.clone();  B_gbc1_ab.assign(0.0);

  Ref mo_space = r12info_->obs_space();
  Ref occ_space = r12info_->occ_space();
  Ref act_occ_space = r12info_->act_occ_space();
  Ref vir_space = r12info_->vir_space();
  Ref ribs_space = r12info_->ribs_space();
  form_focc_space_();
  Ref focc_space = focc_space_;

  const int noso = r12info_->mo_space()->rank();
  const int nocc = r12info_->nocc();
  const int nvir = noso - nocc;
  const int nribs = ribs_space->rank();

  //
  // Do the AO->MO transform for (act_occ occ|r12|act_occ ribs) and (act_occ focc|r12|act_occ ribs)
  //
  Ref tfactory = r12info_->tfactory();

  tfactory->set_spaces(act_occ_space,occ_space,
                       act_occ_space,ribs_space);
  Ref imjA_tform = tfactory->twobody_transform_13("(im|jA)");
  imjA_tform->set_num_te_types(num_te_types);
  imjA_tform->compute();
  Ref ijmA_acc = imjA_tform->ints_acc();

  tfactory->set_spaces(act_occ_space,focc_space,
                       act_occ_space,ribs_space);
  Ref iMfjA_tform = tfactory->twobody_transform_13("(iMf|jA)");
  iMfjA_tform->set_num_te_types(num_te_types);
  iMfjA_tform->compute();
  Ref ijMfA_acc = iMfjA_tform->ints_acc();
  
  SpatialMOPairIter_eq ij_iter(act_occ_space);
  SpatialMOPairIter_eq kl_iter(act_occ_space);
  int naa = ij_iter.nij_aa();          // Number of alpha-alpha pairs (i > j)
  int nab = ij_iter.nij_ab();          // Number of alpha-beta pairs
  if (debug_) {
    ExEnv::out0() << indent << "naa = " << naa << endl;
    ExEnv::out0() << indent << "nab = " << nab << endl;
  }

  // Compute the number of tasks that have full access to the integrals
  // and split the work among them
  vector proc_with_ints;
  int nproc_with_ints = tasks_with_ints_(ijMfA_acc,proc_with_ints);

  // Compute the first half of the term
  const int nbraket = nocc*nribs;

#if 1
  for(kl_iter.start();int(kl_iter);kl_iter.next()) {

    const int kl = kl_iter.ij();
    // Figure out if this task will handle this kl
    int kl_proc = kl%nproc_with_ints;
    if (kl_proc != proc_with_ints[me])
      continue;
    const int k = kl_iter.i();
    const int l = kl_iter.j();
    const int kl_aa = kl_iter.ij_aa();
    const int kl_ab = kl_iter.ij_ab();
    const int lk_ab = kl_iter.ij_ba();

    if (debug_)
      ExEnv::outn() << indent << "task " << me << ": working on (k,l) = " << k << "," << l << " " << endl;

    // Get (|r12|) integrals
    tim_enter("MO ints retrieve");
    double *klMfA_buf_r12 = ijMfA_acc->retrieve_pair_block(k,l,R12IntsAcc::r12);
    double *lkMfA_buf_r12 = ijMfA_acc->retrieve_pair_block(l,k,R12IntsAcc::r12);
    tim_exit("MO ints retrieve");

    if (debug_)
      ExEnv::outn() << indent << "task " << me << ": obtained kl blocks" << endl;

    for(ij_iter.start(kl+1);int(ij_iter);ij_iter.next()) {

      const int ij = ij_iter.ij();
      const int i = ij_iter.i();
      const int j = ij_iter.j();
      const int ij_aa = ij_iter.ij_aa();
      const int ij_ab = ij_iter.ij_ab();
      const int ji_ab = ij_iter.ij_ba();

      if (debug_)
        ExEnv::outn() << indent << "task " << me << ": working on (i,j) = " << i << "," << j << " " << endl;

      // Get (|r12|) integrals
      tim_enter("MO ints retrieve");
      double *ijmA_buf_r12 = ijmA_acc->retrieve_pair_block(i,j,R12IntsAcc::r12);
      double *jimA_buf_r12 = ijmA_acc->retrieve_pair_block(j,i,R12IntsAcc::r12);
      tim_exit("MO ints retrieve");

      if (debug_)
        ExEnv::outn() << indent << "task " << me << ": obtained ij blocks" << endl;

      double rr_klij = 0.0;
      double rr_lkji = 0.0;
      double rr_klji = 0.0;
      double rr_lkij = 0.0;

      const int unit_stride = 1;
      rr_klij = F77_DDOT(&nbraket,klMfA_buf_r12,&unit_stride,ijmA_buf_r12,&unit_stride);
      if (kl_ab != lk_ab && ij_ab != ji_ab) {
        rr_lkji = F77_DDOT(&nbraket,lkMfA_buf_r12,&unit_stride,jimA_buf_r12,&unit_stride);
      }
      else
        rr_lkji = rr_klij;
      B_gbc1_ab.set_element(kl_ab,ij_ab,-(rr_klij+rr_lkji));
      B_gbc1_ab.set_element(lk_ab,ji_ab,-(rr_klij+rr_lkji));
      
      if (kl_ab != lk_ab)
        rr_lkij = F77_DDOT(&nbraket,lkMfA_buf_r12,&unit_stride,ijmA_buf_r12,&unit_stride);
      else
        rr_lkij = rr_klij;
      if (ij_ab != ji_ab)
        rr_klji += F77_DDOT(&nbraket,klMfA_buf_r12,&unit_stride,jimA_buf_r12,&unit_stride);
      else
        rr_klji = rr_klij;
      B_gbc1_ab.set_element(kl_ab,ji_ab,-(rr_klji+rr_lkij));
      B_gbc1_ab.set_element(lk_ab,ij_ab,-(rr_klji+rr_lkij));

      if (ij_aa != -1 && kl_aa != -1)
        B_gbc1_aa.set_element(kl_aa,ij_aa,-(rr_klij+rr_lkji-rr_klji-rr_lkij));
        
      ijmA_acc->release_pair_block(i,j,R12IntsAcc::r12);
      ijmA_acc->release_pair_block(j,i,R12IntsAcc::r12);
    }

    ijMfA_acc->release_pair_block(k,l,R12IntsAcc::r12);
    ijMfA_acc->release_pair_block(l,k,R12IntsAcc::r12);
  }
#endif

#if 1
  //
  // Do the AO->MO transform for (act_occ focc|r12|act_occ vir)
  //
  tfactory->set_spaces(act_occ_space,focc_space,
                       act_occ_space,vir_space);
  Ref iMfja_tform = tfactory->twobody_transform_13("(iMf|ja)");
  iMfja_tform->set_num_te_types(num_te_types);
  iMfja_tform->compute();
  Ref ijMfa_acc = iMfja_tform->ints_acc();

  nproc_with_ints = tasks_with_ints_(ijMfa_acc,proc_with_ints);

  // Compute the second half of the term
  for(kl_iter.start();int(kl_iter);kl_iter.next()) {

    const int kl = kl_iter.ij();
    // Figure out if this task will handle this kl
    int kl_proc = kl%nproc_with_ints;
    if (kl_proc != proc_with_ints[me])
      continue;
    const int k = kl_iter.i();
    const int l = kl_iter.j();
    const int kl_aa = kl_iter.ij_aa();
    const int kl_ab = kl_iter.ij_ab();
    const int lk_ab = kl_iter.ij_ba();

    if (debug_)
      ExEnv::outn() << indent << "task " << me << ": working on (k,l) = " << k << "," << l << " " << endl;

    // Get (|r12|) integrals
    tim_enter("MO ints retrieve");
    double *klMfa_buf_r12 = ijMfa_acc->retrieve_pair_block(k,l,R12IntsAcc::r12);
    double *lkMfa_buf_r12 = ijMfa_acc->retrieve_pair_block(l,k,R12IntsAcc::r12);
    tim_exit("MO ints retrieve");

    if (debug_)
      ExEnv::outn() << indent << "task " << me << ": obtained kl blocks" << endl;

    for(ij_iter.start(kl+1);int(ij_iter);ij_iter.next()) {

      const int ij = ij_iter.ij();
      const int i = ij_iter.i();
      const int j = ij_iter.j();
      const int ij_aa = ij_iter.ij_aa();
      const int ij_ab = ij_iter.ij_ab();
      const int ji_ab = ij_iter.ij_ba();

      if (debug_)
        ExEnv::outn() << indent << "task " << me << ": working on (i,j) = " << i << "," << j << " " << endl;

      // Get (|r12|) integrals
      tim_enter("MO ints retrieve");
      double *ijpq_buf_r12 = ijpq_acc->retrieve_pair_block(i,j,R12IntsAcc::r12);
      tim_exit("MO ints retrieve");

      if (debug_)
        ExEnv::outn() << indent << "task " << me << ": obtained ij blocks" << endl;

      int ma = 0;
      for(int m=0; mrelease_pair_block(i,j,R12IntsAcc::r12);
    }

    ijMfa_acc->release_pair_block(k,l,R12IntsAcc::r12);
    ijMfa_acc->release_pair_block(l,k,R12IntsAcc::r12);
  }
#endif

  if (debug_ > 1) {
    B_gbc1_aa.print("Alpha-alpha B(GBC1) contribution");
    B_gbc1_ab.print("Alpha-beta B(GBC1) contribution");
  }
  // Symmetrize the B contribution
  B_gbc1_aa.scale(0.5);
  B_gbc1_ab.scale(0.5);
  RefSCMatrix B_gbc1_aa_t = B_gbc1_aa.t();
  Baa_.accumulate(B_gbc1_aa); Baa_.accumulate(B_gbc1_aa_t);
  RefSCMatrix B_gbc1_ab_t = B_gbc1_ab.t();
  Bab_.accumulate(B_gbc1_ab); Bab_.accumulate(B_gbc1_ab_t);

  globally_sum_intermeds_();

  ExEnv::out0() << decindent;
  ExEnv::out0() << indent << "Exited B(GBC1) intermediate evaluator" << endl;

  tim_exit("B(GBC1) intermediate");
}


void
R12IntEval::compute_B_gbc_2_()
{
  if (abs_method_ == LinearR12::ABS_ABS || abs_method_ == LinearR12::ABS_ABSPlus)
    throw std::runtime_error("R12IntEval::compute_B_gbc_2_() -- B(GBC2) term can only be computed using a CABS (or CABS+) approach");

  if (evaluated_)
    return;

  Ref ipjq_tform = get_tform_("(ip|jq)");
  Ref ijpq_acc = ipjq_tform->ints_acc();
  if (!ijpq_acc->is_committed())
    ipjq_tform->compute();
  if (!ijpq_acc->is_active())
    ijpq_acc->activate();

  tim_enter("B(GBC2) intermediate");

  const int num_te_types = 2; // only integrals of r_{12} are needed
  Ref msg = r12info_->msg();
  int me = msg->me();
  int nproc = msg->n();
  ExEnv::out0() << endl << indent
    << "Entered B(GBC2) intermediate evaluator" << endl;
  ExEnv::out0() << incindent;

  RefSCMatrix X_ijklF_ab = Bab_.clone();
  RefSCMatrix B_gbc2_aa = Baa_.clone();
  RefSCMatrix B_gbc2_ab = Bab_.clone();
  X_ijklF_ab.assign(0.0);
  B_gbc2_aa.assign(0.0);
  B_gbc2_ab.assign(0.0);

  Ref obs_space = r12info_->obs_space();
  Ref occ_space = r12info_->occ_space();
  Ref act_occ_space = r12info_->act_occ_space();
  Ref ribs_space = r12info_->ribs_space();
  form_factocc_space_();
  Ref factocc_space = factocc_space_;

  const int nocc = r12info_->nocc();
  const int nribs = ribs_space->rank();

  // compute r_{12}^2 operator in act.occ.pair/act.occ.-focc. basis
  RefSCMatrix R2 = compute_r2_(act_occ_space,factocc_space);
#if 1
  // Compute contribution X += (r^2)_{ij}^{k l_f}
  if (me == 0)
    X_ijklF_ab.accumulate(R2);
#endif

  //
  // Compute contribution X -= r_{ij}^{\alpha'm} r_{m\alpha'}^{k l_f}
  //                         + r_{ji}^{\alpha'm} r_{\alpha'm}^{k l_f}
  //
  Ref tfactory = r12info_->tfactory();

  tfactory->set_spaces(act_occ_space,occ_space,
                       act_occ_space,ribs_space);
  Ref imjA_tform = tfactory->twobody_transform_13("(im|jA)");
  imjA_tform->set_num_te_types(num_te_types);
  imjA_tform->compute();
  Ref ijmA_acc = imjA_tform->ints_acc();

  tfactory->set_spaces(act_occ_space,occ_space,
                       factocc_space,ribs_space);
  Ref kmlfA_tform = tfactory->twobody_transform_13("(km|lfA)");
  kmlfA_tform->set_num_te_types(num_te_types);
  kmlfA_tform->compute();
  Ref klfmA_acc = kmlfA_tform->ints_acc();

  tfactory->set_spaces(factocc_space,occ_space,
                       act_occ_space,ribs_space);
  Ref lfmkA_tform = tfactory->twobody_transform_13("(lfm|kA)");
  lfmkA_tform->set_num_te_types(num_te_types);
  lfmkA_tform->compute();
  Ref lfkmA_acc = lfmkA_tform->ints_acc();

  // Compute the number of tasks that have full access to the integrals
  // and split the work among them
  vector proc_with_ints;
  int nproc_with_ints = tasks_with_ints_(ijmA_acc,proc_with_ints);

  SpatialMOPairIter_eq ij_iter(act_occ_space);
  SpatialMOPairIter_eq kl_iter(act_occ_space);

  int nbraket = nocc*nribs;
#if 1
  for(kl_iter.start();int(kl_iter);kl_iter.next()) {

    const int kl = kl_iter.ij();
    // Figure out if this task will handle this kl
    int kl_proc = kl%nproc_with_ints;
    if (kl_proc != proc_with_ints[me])
      continue;
    const int k = kl_iter.i();
    const int l = kl_iter.j();
    const int kl_ab = kl_iter.ij_ab();
    const int lk_ab = kl_iter.ij_ba();

    if (debug_)
      ExEnv::outn() << indent << "task " << me << ": working on (k,l) = " << k << "," << l << " " << endl;

    // Get (|r12|) integrals
    tim_enter("MO ints retrieve");
    double *klfmA_buf_r12 = klfmA_acc->retrieve_pair_block(k,l,R12IntsAcc::r12);
    double *lfkmA_buf_r12 = lfkmA_acc->retrieve_pair_block(l,k,R12IntsAcc::r12);
    double *lkfmA_buf_r12 = klfmA_acc->retrieve_pair_block(l,k,R12IntsAcc::r12);
    double *kflmA_buf_r12 = lfkmA_acc->retrieve_pair_block(k,l,R12IntsAcc::r12);
    tim_exit("MO ints retrieve");

    if (debug_)
      ExEnv::outn() << indent << "task " << me << ": obtained kl blocks" << endl;

    for(ij_iter.start();int(ij_iter);ij_iter.next()) {

      const int ij = ij_iter.ij();
      const int i = ij_iter.i();
      const int j = ij_iter.j();
      const int ij_ab = ij_iter.ij_ab();
      const int ji_ab = ij_iter.ij_ba();

      if (debug_)
        ExEnv::outn() << indent << "task " << me << ": working on (i,j) = " << i << "," << j << " " << endl;

      // Get (|r12|) integrals
      tim_enter("MO ints retrieve");
      double *ijmA_buf_r12 = ijmA_acc->retrieve_pair_block(i,j,R12IntsAcc::r12);
      double *jimA_buf_r12 = ijmA_acc->retrieve_pair_block(j,i,R12IntsAcc::r12);
      tim_exit("MO ints retrieve");

      if (debug_)
        ExEnv::outn() << indent << "task " << me << ": obtained ij blocks" << endl;

      double X_ijklf = 0.0;
      double X_jiklf = 0.0;
      double X_ijlkf = 0.0;
      double X_jilkf = 0.0;

      const int unit_stride = 1;
      X_ijklf += F77_DDOT(&nbraket,lfkmA_buf_r12,&unit_stride,jimA_buf_r12,&unit_stride);
      X_ijklf += F77_DDOT(&nbraket,klfmA_buf_r12,&unit_stride,ijmA_buf_r12,&unit_stride);
      X_ijklF_ab.accumulate_element(ij_ab,kl_ab,-X_ijklf);
      if (kl_ab != lk_ab) {
        X_ijlkf += F77_DDOT(&nbraket,kflmA_buf_r12,&unit_stride,jimA_buf_r12,&unit_stride);
        X_ijlkf += F77_DDOT(&nbraket,lkfmA_buf_r12,&unit_stride,ijmA_buf_r12,&unit_stride);
        X_ijklF_ab.accumulate_element(ij_ab,lk_ab,-X_ijlkf);
      }
      if (ij_ab != ji_ab) {
        X_jiklf += F77_DDOT(&nbraket,lfkmA_buf_r12,&unit_stride,ijmA_buf_r12,&unit_stride);
        X_jiklf += F77_DDOT(&nbraket,klfmA_buf_r12,&unit_stride,jimA_buf_r12,&unit_stride);
        X_ijklF_ab.accumulate_element(ji_ab,kl_ab,-X_jiklf);
        if (kl_ab != lk_ab) {
          X_jilkf += F77_DDOT(&nbraket,kflmA_buf_r12,&unit_stride,ijmA_buf_r12,&unit_stride);
          X_jilkf += F77_DDOT(&nbraket,lkfmA_buf_r12,&unit_stride,jimA_buf_r12,&unit_stride);
          X_ijklF_ab.accumulate_element(ji_ab,lk_ab,-X_jilkf);
        }
      }
      
      ijmA_acc->release_pair_block(i,j,R12IntsAcc::r12);
      ijmA_acc->release_pair_block(j,i,R12IntsAcc::r12);
    }

    klfmA_acc->release_pair_block(k,l,R12IntsAcc::r12);
    lfkmA_acc->release_pair_block(l,k,R12IntsAcc::r12);
    klfmA_acc->release_pair_block(l,k,R12IntsAcc::r12);
    lfkmA_acc->release_pair_block(k,l,R12IntsAcc::r12);
  }
#endif

#if 1
  //
  // Compute contribution X -= r_{ij}^{pq} r_{pq}^{k l_f}
  //
  tfactory->set_spaces(act_occ_space,obs_space,
                       factocc_space,obs_space);
  Ref kplfq_tform = tfactory->twobody_transform_13("(kp|lfq)");
  kplfq_tform->set_num_te_types(num_te_types);
  kplfq_tform->compute();
  Ref klfpq_acc = kplfq_tform->ints_acc();

  nbraket = obs_space->rank() * obs_space->rank();
  for(kl_iter.start();int(kl_iter);kl_iter.next()) {

    const int kl = kl_iter.ij();
    // Figure out if this task will handle this kl
    int kl_proc = kl%nproc_with_ints;
    if (kl_proc != proc_with_ints[me])
      continue;
    const int k = kl_iter.i();
    const int l = kl_iter.j();
    const int kl_ab = kl_iter.ij_ab();
    const int lk_ab = kl_iter.ij_ba();

    if (debug_)
      ExEnv::outn() << indent << "task " << me << ": working on (k,l) = " << k << "," << l << " " << endl;

    // Get (|r12|) integrals
    tim_enter("MO ints retrieve");
    double *klfpq_buf_r12 = klfpq_acc->retrieve_pair_block(k,l,R12IntsAcc::r12);
    double *lkfpq_buf_r12 = klfpq_acc->retrieve_pair_block(l,k,R12IntsAcc::r12);
    tim_exit("MO ints retrieve");

    if (debug_)
      ExEnv::outn() << indent << "task " << me << ": obtained kl blocks" << endl;

    for(ij_iter.start();int(ij_iter);ij_iter.next()) {

      const int ij = ij_iter.ij();
      const int i = ij_iter.i();
      const int j = ij_iter.j();
      const int ij_ab = ij_iter.ij_ab();
      const int ji_ab = ij_iter.ij_ba();

      if (debug_)
        ExEnv::outn() << indent << "task " << me << ": working on (i,j) = " << i << "," << j << " " << endl;

      // Get (|r12|) integrals
      tim_enter("MO ints retrieve");
      double *ijpq_buf_r12 = ijpq_acc->retrieve_pair_block(i,j,R12IntsAcc::r12);
      double *jipq_buf_r12 = ijpq_acc->retrieve_pair_block(j,i,R12IntsAcc::r12);
      tim_exit("MO ints retrieve");

      if (debug_)
        ExEnv::outn() << indent << "task " << me << ": obtained ij blocks" << endl;

      double X_ijklf = 0.0;
      double X_jiklf = 0.0;
      double X_ijlkf = 0.0;
      double X_jilkf = 0.0;

      const int unit_stride = 1;
      X_ijklf += F77_DDOT(&nbraket,klfpq_buf_r12,&unit_stride,ijpq_buf_r12,&unit_stride);
      X_ijklF_ab.accumulate_element(ij_ab,kl_ab,-X_ijklf);
      if (kl_ab != lk_ab) {
        X_ijlkf += F77_DDOT(&nbraket,lkfpq_buf_r12,&unit_stride,ijpq_buf_r12,&unit_stride);
        X_ijklF_ab.accumulate_element(ij_ab,lk_ab,-X_ijlkf);
      }
      if (ij_ab != ji_ab) {
        X_jiklf += F77_DDOT(&nbraket,klfpq_buf_r12,&unit_stride,jipq_buf_r12,&unit_stride);
        X_ijklF_ab.accumulate_element(ji_ab,kl_ab,-X_jiklf);
        if (kl_ab != lk_ab) {
          X_jilkf += F77_DDOT(&nbraket,lkfpq_buf_r12,&unit_stride,jipq_buf_r12,&unit_stride);
          X_ijklF_ab.accumulate_element(ji_ab,lk_ab,-X_jilkf);
        }
      }
      
      ijpq_acc->release_pair_block(i,j,R12IntsAcc::r12);
      ijpq_acc->release_pair_block(j,i,R12IntsAcc::r12);
    }

    klfpq_acc->release_pair_block(k,l,R12IntsAcc::r12);
    klfpq_acc->release_pair_block(l,k,R12IntsAcc::r12);
  }
  globally_sum_scmatrix_(X_ijklF_ab);
#endif

  //
  // Compute B_gbc2 = X_ijklF + X_jilkF :
  // B_gbc2_ab_ijkl = X_ijklF_ab + X_jilkF_ab
  // B_gbc2_aa_ijkl = X_ijklF_aa + X_jilkF_aa = X_ijklF_ab - X_jiklF_ab + X_jilkF_ab - X_ijlkF_ab
  //

  for(kl_iter.start();int(kl_iter);kl_iter.next()) {

    const int kl_aa = kl_iter.ij_aa();
    const int kl_ab = kl_iter.ij_ab();
    const int lk_ab = kl_iter.ij_ba();

    for(ij_iter.start();int(ij_iter);ij_iter.next()) {

      const int ij_aa = ij_iter.ij_aa();
      const int ij_ab = ij_iter.ij_ab();
      const int ji_ab = ij_iter.ij_ba();

      const double B_ab_ijkl = X_ijklF_ab.get_element(ij_ab,kl_ab) + X_ijklF_ab.get_element(ji_ab,lk_ab);
      const double B_ab_ijlk = X_ijklF_ab.get_element(ij_ab,lk_ab) + X_ijklF_ab.get_element(ji_ab,kl_ab);
      const double B_ab_jikl = B_ab_ijlk;
      const double B_ab_jilk = B_ab_ijkl;

      B_gbc2_ab.set_element( ij_ab, kl_ab, B_ab_ijkl);
      if (kl_ab != lk_ab)
        B_gbc2_ab.set_element( ij_ab, lk_ab, B_ab_ijlk);
      if (ij_ab != ji_ab) {
        B_gbc2_ab.set_element( ji_ab, kl_ab, B_ab_jikl);
        if (kl_ab != lk_ab)
          B_gbc2_ab.set_element( ji_ab, lk_ab, B_ab_jilk);
      }

      if (ij_aa != -1 && kl_aa != -1) {
        B_gbc2_aa.set_element( ij_aa, kl_aa, B_ab_ijkl - B_ab_jikl);
      }

    }
  }

  if (debug_ > 1) {
    B_gbc2_aa.print("Alpha-alpha B(GBC2) contribution");
    B_gbc2_ab.print("Alpha-beta B(GBC2) contribution");
  }
  // Symmetrize the B contribution
  B_gbc2_aa.scale(0.5);
  B_gbc2_ab.scale(0.5);
  RefSCMatrix B_gbc2_aa_t = B_gbc2_aa.t();
  Baa_.accumulate(B_gbc2_aa); Baa_.accumulate(B_gbc2_aa_t);
  RefSCMatrix B_gbc2_ab_t = B_gbc2_ab.t();
  Bab_.accumulate(B_gbc2_ab); Bab_.accumulate(B_gbc2_ab_t);

  globally_sum_intermeds_();

  ExEnv::out0() << decindent;
  ExEnv::out0() << indent << "Exited B(GBC2) intermediate evaluator" << endl;

  tim_exit("B(GBC2) intermediate");
}

////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
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#include 

extern void F77_DGESVD(const char* jobu, const char* jobvt, const int* m,
const int* n, double* A, const int* lda, double* S, double* U, const int* ldu,
double* Vt, const int* ldvt, double* work, int* lwork, int* info);

extern void F77_DSPSVX(const char* fact, const char* uplo, const int* n, const int* nrhs,
                       const double* AP, double* AFP, int* ipiv, const double* BB, const int* nb,
                       double* XX, const int* nx, double* rcond, double* ferr, double* berr,
                       double* work, int* iwork, int* info);

}

������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/linearr12.h�������������������������������������������������0000644�0013352�0000144�00000002634�10070142054�021236� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// linearr12.h
//
// Copyright (C) 2003 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma interface
#endif

#ifndef _chemistry_qc_mbptr12_linearr12_h
#define _chemistry_qc_mbptr12_linearr12_h

namespace sc {
  namespace LinearR12 {
    enum StandardApproximation {StdApprox_A = 0,
				StdApprox_Ap = 1,
				StdApprox_B = 2};
    enum ABSMethod {ABS_ABS = 0,
		    ABS_ABSPlus = 1,
		    ABS_CABS = 2,
		    ABS_CABSPlus = 3};
  }

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:


����������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/linkage.h���������������������������������������������������0000644�0013352�0000144�00000002310�10271207436�021051� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// linkage.h
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_mbptr12_linkage_h
#define _chemistry_qc_mbptr12_linkage_h

#include 
#include 

namespace sc {

static ForceLink mbptr12_force_link_a_;

}

#endif
������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/mbptr12.cc��������������������������������������������������0000644�0013352�0000144�00000037730�10313165503�021075� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// mbptr12.cc
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

/*--------------------------------
  MBPT2_R12
 --------------------------------*/

static ClassDesc MBPT2_R12_cd(
  typeid(MBPT2_R12),"MBPT2_R12",4,"public MBPT2",
  0, create, create);

MBPT2_R12::MBPT2_R12(StateIn& s):
  MBPT2(s)
{
  r12eval_ << SavableState::restore_state(s);
  r12a_energy_ << SavableState::restore_state(s);
  r12ap_energy_ << SavableState::restore_state(s);
  r12b_energy_ << SavableState::restore_state(s);
  aux_basis_ << SavableState::restore_state(s);
  vir_basis_ << SavableState::restore_state(s);
  if (s.version(::class_desc()) >= 3) {
    int gbc; s.get(gbc); gbc_ = (bool)gbc;
    int ebc; s.get(ebc); ebc_ = (bool)ebc;
  }
  if (s.version(::class_desc()) >= 2) {
    int absmethod; s.get(absmethod); abs_method_ = (LinearR12::ABSMethod)absmethod;
  }
  int stdapprox; s.get(stdapprox); stdapprox_ = (LinearR12::StandardApproximation) stdapprox;
  int spinadapted; s.get(spinadapted); spinadapted_ = (bool)spinadapted;
  if (s.version(::class_desc()) >= 4) {
    int include_mp1; s.get(include_mp1); include_mp1_ = static_cast(include_mp1);
  }
  int r12ints_method; s.get(r12ints_method); r12ints_method_ = (R12IntEvalInfo::StoreMethod) r12ints_method;
  s.get(r12ints_file_);
  s.get(mp2_corr_energy_);
  s.get(r12_corr_energy_);
}

MBPT2_R12::MBPT2_R12(const Ref& keyval):
  MBPT2(keyval)
{
  // Make sure can use the integral factory for linear R12
  check_integral_factory_();
  
  // Check is this is a closed-shell reference
  CLHF* clhfref = dynamic_cast(reference_.pointer());
  if (!clhfref) {
    ExEnv::err0() << "MBPT2_R12::MBPT2_R12: reference wavefunction is of non-CLHF type" << endl;
    abort();
  }

  aux_basis_ = require_dynamic_cast(
    keyval->describedclassvalue("aux_basis").pointer(),
    "MBPT2_R12::MBPT2_R12\n"
    );
  if (aux_basis_.pointer() == NULL)
    aux_basis_ = basis();

  vir_basis_ = require_dynamic_cast(
    keyval->describedclassvalue("vir_basis").pointer(),
    "MBPT2_R12::MBPT2_R12\n"
    );
  if (vir_basis_.pointer() == NULL)
    vir_basis_ = basis();

  // Default is to assume GBC
  gbc_ = keyval->booleanvalue("gbc",KeyValValueboolean((int)true));
  // Default is to assume EBC
  ebc_ = keyval->booleanvalue("ebc",KeyValValueboolean((int)true));
  
  // For now the default is to use the old ABS method, of Klopper and Samson
  char* abs_method_str = keyval->pcharvalue("abs_method",KeyValValuepchar("ABS"));
  if ( !strcmp(abs_method_str,"KS") ||
       !strcmp(abs_method_str,"ks") ||
       !strcmp(abs_method_str,"ABS") ||
       !strcmp(abs_method_str,"abs") ) {
    abs_method_ = LinearR12::ABS_ABS;
  }
  else if ( !strcmp(abs_method_str,"KS+") ||
	    !strcmp(abs_method_str,"ks+") ||
            !strcmp(abs_method_str,"ABS+") ||
	    !strcmp(abs_method_str,"abs+") ) {
    abs_method_ = LinearR12::ABS_ABSPlus;
  }
  else if ( !strcmp(abs_method_str,"EV") ||
	    !strcmp(abs_method_str,"ev") ||
            !strcmp(abs_method_str,"CABS") ||
	    !strcmp(abs_method_str,"cabs") ) {
    abs_method_ = LinearR12::ABS_CABS;
  }
  else if ( !strcmp(abs_method_str,"EV+") ||
	    !strcmp(abs_method_str,"ev+") ||
            !strcmp(abs_method_str,"CABS+") ||
	    !strcmp(abs_method_str,"cabs+") ) {
    abs_method_ = LinearR12::ABS_CABSPlus;
  }
  else {
    delete[] abs_method_str;
    throw std::runtime_error("MBPT2_R12::MBPT2_R12 -- unrecognized value for abs_method");
  }
  delete[] abs_method_str;

  // Default method is MBPT2-R12/A'
  char *sa_string = keyval->pcharvalue("stdapprox",KeyValValuepchar("A'"));
  if ( !strcmp(sa_string,"A") ||
       !strcmp(sa_string,"a") ) {
    stdapprox_ = LinearR12::StdApprox_A;
  }
  else if ( !strcmp(sa_string,"Ap") ||
	    !strcmp(sa_string,"ap") ||
	    !strcmp(sa_string,"A'") ||
	    !strcmp(sa_string,"a'") ) {
    stdapprox_ = LinearR12::StdApprox_Ap;
  }
  else if ( !strcmp(sa_string,"B") ||
	    !strcmp(sa_string,"b") ) {
    delete[] sa_string;
    throw std::runtime_error("MBPT2_R12::MBPT2_R12() -- MP2-R12/B energy is not implemented yet");
  }
  else {
    delete[] sa_string;
    throw std::runtime_error("MBPT2_R12::MBPT2_R12() -- unrecognized value for stdapprox");
  }

  // Default is to use spin-adapted algorithm
  spinadapted_ = keyval->booleanvalue("spinadapted",KeyValValueboolean((int)true));

  // Default is to not compute MP1 energy
  include_mp1_ = keyval->booleanvalue("include_mp1",KeyValValueboolean((int)false));

  // Klopper and Samson's ABS method is only implemented for certain "old" methods
  // Make sure that the ABS method is available for the requested MP2-R12 energy
  const bool must_use_cabs = (!gbc_ || !ebc_ || stdapprox_ == LinearR12::StdApprox_B ||
                              !basis()->equiv(vir_basis_));
  if (must_use_cabs &&
      (abs_method_ == LinearR12::ABS_ABS || abs_method_ == LinearR12::ABS_ABSPlus))
    throw std::runtime_error("MBPT2_R12::MBPT2_R12() -- abs_method must be set to cabs or cabs+ for this MP2-R12 method");
    
  // Standard approximation A is not valid when gbc_ = false or ebc_ = false
  if ( (!gbc_ || !ebc_) && stdapprox_ == LinearR12::StdApprox_A )
    throw std::runtime_error("MBPT2_R12::MBPT2_R12() -- stdapprox=A is not valid when gbc_ = false or ebc_ = false");
    

  // Determine how to store MO integrals
  char *r12ints_str = keyval->pcharvalue("r12ints",KeyValValuepchar("mem-posix"));
  if (!strcmp(r12ints_str,"mem")) {
    r12ints_method_ = R12IntEvalInfo::mem_only;
  }
#if HAVE_MPIIO
  else if (!strcmp(r12ints_str,"mem-mpi")) {
    r12ints_method_ = R12IntEvalInfo::mem_mpi;
  }
  else if (!strcmp(r12ints_str,"mpi")) {
    r12ints_method_ = R12IntEvalInfo::mpi;
  }
#else
  else if ( !strcmp(r12ints_str,"mem-mpi") ||
	    !strcmp(r12ints_str,"mpi") ) {
    throw std::runtime_error("MBPT2_R12::MBPT2_R12 -- the value for keyword r12ints is not valid in this environment (no MPI-I/O detected)");
  }
#endif
  else if (!strcmp(r12ints_str,"mem-posix")) {
    r12ints_method_ = R12IntEvalInfo::mem_posix;
  }
  else if (!strcmp(r12ints_str,"posix")) {
    r12ints_method_ = R12IntEvalInfo::posix;
  }
  else {
    delete[] r12ints_str;
    throw std::runtime_error("MBPT2_R12::MBPT2_R12 -- invalid value for keyword r12ints");
  }
  delete[] r12ints_str;

  // Make sure that integrals storage method is compatible with standard approximation
  // If it's a MP2-R12/B calculation or EBC or GBC are not assumed then must use disk
  const bool must_use_disk = (!gbc_ || !ebc_ || stdapprox_ == LinearR12::StdApprox_B);
  if (must_use_disk && r12ints_method_ == R12IntEvalInfo::mem_only)
    throw std::runtime_error("MBPT2_R12::MBPT2_R12 -- r12ints=mem is only possible for MP2-R12/A and MP2-R12/A' (GBC+EBC) methods");
  if (must_use_disk) {
    if (r12ints_method_ == R12IntEvalInfo::mem_posix)
      r12ints_method_ = R12IntEvalInfo::posix;
#if HAVE_MPIIO
    if (r12ints_method_ == R12IntEvalInfo::mem_mpi)
      r12ints_method_ = R12IntEvalInfo::mpi;
#endif
  }

  // Get the prefix for the filename to store the integrals
  std::ostringstream oss;
  oss << SCFormIO::default_basename() << ".r12ints";
  r12ints_file_ = keyval->stringvalue("r12ints_file",KeyValValuestring(oss.str()));

  r12eval_ = 0;
  r12a_energy_ = 0;
  r12ap_energy_ = 0;
  r12b_energy_ = 0;
  mp2_corr_energy_ = 0.0;
  r12_corr_energy_ = 0.0;

  twopdm_grid_aa_ = require_dynamic_cast(keyval->describedclassvalue("twopdm_grid_aa").pointer(),
                                               "MBPT2_R12::MBPT2_R12\n");
  twopdm_grid_ab_ = require_dynamic_cast(keyval->describedclassvalue("twopdm_grid_ab").pointer(),
                                               "MBPT2_R12::MBPT2_R12\n");
}

MBPT2_R12::~MBPT2_R12()
{
  r12eval_ = 0;
  r12a_energy_ = 0;
  r12ap_energy_ = 0;
  r12b_energy_ = 0;
}

void
MBPT2_R12::save_data_state(StateOut& s)
{
  MBPT2::save_data_state(s);
  SavableState::save_state(r12eval_.pointer(),s);
  SavableState::save_state(r12a_energy_.pointer(),s);
  SavableState::save_state(r12ap_energy_.pointer(),s);
  SavableState::save_state(r12b_energy_.pointer(),s);
  SavableState::save_state(aux_basis_.pointer(),s);
  SavableState::save_state(vir_basis_.pointer(),s);
  s.put((int)gbc_);
  s.put((int)ebc_);
  s.put((int)abs_method_);
  s.put((int)stdapprox_);
  s.put((int)spinadapted_);
  s.put((int)include_mp1_);
  s.put((int)r12ints_method_);
  s.put(r12ints_file_);

  s.put(mp2_corr_energy_);
  s.put(r12_corr_energy_);
}

void
MBPT2_R12::print(ostream&o) const
{
  o << indent << "MBPT2_R12:" << endl;
  o << incindent;
  o << indent << "GBC assumed: " << (gbc_ ? "true" : "false") << endl;
  o << indent << "EBC assumed: " << (ebc_ ? "true" : "false") << endl;
  switch(abs_method_) {
  case LinearR12::ABS_ABS :
    o << indent << "ABS method variant: ABS  (Klopper and Samson)" << endl;
    break;
  case LinearR12::ABS_ABSPlus :
    o << indent << "ABS method variant: ABS+ (Klopper and Samson using the union of OBS and ABS for RI)" << endl;
    break;
  case LinearR12::ABS_CABS :
    o << indent << "ABS method variant: CABS  (Valeev)" << endl;
    break;
  case LinearR12::ABS_CABSPlus :
    o << indent << "ABS method variant: CABS+ (Valeev using the union of OBS and ABS for RI)" << endl;
    break;
  }
  switch (stdapprox_) {
    case LinearR12::StdApprox_A :
      o << indent << "Standard Approximation: A" << endl;
    break;
    case LinearR12::StdApprox_Ap :
      o << indent << "Standard Approximation: A'" << endl;
    break;
    case LinearR12::StdApprox_B :
      o << indent << "Standard Approximation: B" << endl;
    break;
  }

  o << indent << "Spin-adapted algorithm: " << (spinadapted_ ? "true" : "false") << endl;
  if (!vir_basis_->equiv(basis()))
    o << indent << "Compute MP1 energy: " << (include_mp1_ ? "true" : "false") << endl;

  char* r12ints_str;
  switch (r12ints_method_) {
  case R12IntEvalInfo::mem_only:
    r12ints_str = strdup("mem"); break;
  case R12IntEvalInfo::mem_posix:
    r12ints_str = strdup("mem_posix"); break;
  case R12IntEvalInfo::posix:
    r12ints_str = strdup("posix"); break;
#if HAVE_MPIIO
  case R12IntEvalInfo::mem_mpi:
    r12ints_str = strdup("mem-mpi"); break;
  case R12IntEvalInfo::mpi:
    r12ints_str = strdup("mpi"); break;
#endif
  default:
    throw std::runtime_error("MBPT2_R12::print -- invalid value of r12ints_method_");
  }
  o << indent << "How to Store Transformed Integrals: " << r12ints_str << endl << endl;
  free(r12ints_str);
  o << indent << "Transformed Integrals file suffix: " << r12ints_file_ << endl << endl;
  o << indent << "Auxiliary Basis Set (ABS):" << endl;
  o << incindent; aux_basis_->print(o); o << decindent << endl;
  o << indent << " Virtuals Basis Set (VBS):" << endl;
  o << incindent; vir_basis_->print(o); o << decindent << endl;
  MBPT2::print(o);
  o << decindent;
}

RefSymmSCMatrix
MBPT2_R12::density()
{
  ExEnv::out0() << "MBPT2_R12::density() is not implemented" << endl;
  abort();
  return 0;
}

//////////////////////////////////////////////////////////////////////////////

void
MBPT2_R12::compute()
{
  if (std::string(reference_->integral()->class_name())
      !=integral()->class_name()) {
      FeatureNotImplemented ex(
          "cannot use a reference with a different Integral specialization",
          __FILE__, __LINE__, class_desc());
      try {
          ex.elaborate()
              << "reference uses " << reference_->integral()->class_name()
              << " but this object uses " << integral()->class_name()
              << std::endl;
        }
      catch (...) {}
      throw ex;
    }

  init_variables_();
  reference_->set_desired_value_accuracy(desired_value_accuracy()
                                         / ref_to_mp2r12_acc_);

  compute_energy_a_();
}

//////////////////////////////////////////////////////////////////////////////

void
MBPT2_R12::obsolete()
{
  r12eval_ = 0;
  r12a_energy_ = 0;
  r12ap_energy_ = 0;
  r12b_energy_ = 0;
  mp2_corr_energy_ = 0.0;
  r12_corr_energy_ = 0.0;
  MBPT2::obsolete();
}

//////////////////////////////////////////////////////////////////////////////

int
MBPT2_R12::gradient_implemented() const
{
  return 0;
}

//////////////////////////////////////////////////////////////////////////////

int
MBPT2_R12::value_implemented() const
{
  return 1;
}

/////////////////////////////////////////////////////////////////////////////

Ref
MBPT2_R12::aux_basis() const
{
  return aux_basis_;
}

/////////////////////////////////////////////////////////////////////////////

Ref
MBPT2_R12::vir_basis() const
{
  return vir_basis_;
}

/////////////////////////////////////////////////////////////////////////////

bool
MBPT2_R12::gbc() const
{
  return gbc_;
}

/////////////////////////////////////////////////////////////////////////////

bool
MBPT2_R12::ebc() const
{
  return ebc_;
}

/////////////////////////////////////////////////////////////////////////////

LinearR12::ABSMethod
MBPT2_R12::abs_method() const
{
  return abs_method_;
}

/////////////////////////////////////////////////////////////////////////////

LinearR12::StandardApproximation
MBPT2_R12::stdapprox() const
{
  return stdapprox_;
}

/////////////////////////////////////////////////////////////////////////////

bool
MBPT2_R12::spinadapted() const
{
  return spinadapted_;
}

/////////////////////////////////////////////////////////////////////////////

R12IntEvalInfo::StoreMethod
MBPT2_R12::r12ints_method() const
{
  return r12ints_method_;
}

/////////////////////////////////////////////////////////////////////////////

const std::string&
MBPT2_R12::r12ints_file() const
{
  return r12ints_file_;
}

/////////////////////////////////////////////////////////////////////////////

double
MBPT2_R12::corr_energy()
{
  energy();
  return energy() - ref_energy();
}

/////////////////////////////////////////////////////////////////////////////

double
MBPT2_R12::r12_corr_energy()
{
  energy();
  return energy() - mp2_corr_energy_ - ref_energy();
}

/////////////////////////////////////////////////////////////////////////////

void
MBPT2_R12::init_variables_()
{
  MBPT2::init_variables();
}

/////////////////////////////////////////////////////////////////////////////

void
MBPT2_R12::check_integral_factory_()
{
  // Only IntegralCints can be used at the moment
  IntegralCints* r12intf = dynamic_cast(integral().pointer());
  if (!r12intf) {
    ostringstream errmsg;
    errmsg << "Integral factory " << (integral().null() ? "null" : integral()->class_name())
           << " cannot be used in MBPT2_R12 class - try IntegralCints instead" << ends;
    throw runtime_error(errmsg.str());
  }
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
����������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/mbptr12.h���������������������������������������������������0000644�0013352�0000144�00000024167�10307217367�020750� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// mbptr12.h
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_mbptr12_mbptr12_h
#define _chemistry_qc_mbptr12_mbptr12_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
//#include 
#include 
#include 
#include 
#include 

namespace sc {

// //////////////////////////////////////////////////////////////////////////

class R12IntEval;
class R12IntEvalInfo;
class MP2R12Energy;
  
/** The MBPT2_R12 class implements several linear R12 second-order perturbation theory
methods. */
class MBPT2_R12: public MBPT2 {

    Ref r12eval_;           // the R12 intermediates evaluator

    /** These are MP2-R12 energy objects for each MP2-R12 method, since several different energies
        can be evaluated with the same set of intermediates */
    Ref r12a_energy_;
    Ref r12ap_energy_;
    Ref r12b_energy_;

    Ref aux_basis_;   // This is the auxiliary basis set (ABS)
    Ref vir_basis_;   // This is the virtuals basis set (VBS)
    Ref epair_0_, epair_1_;   // Singlet/triplet pair energies if spin-adapted
                                        // Alpha-beta/alpha-alpha pair energies if spin-orbital

    Ref twopdm_grid_aa_;     // The set of 2 particle positions on which to compute values of alpha-alpha 2-PDM
    Ref twopdm_grid_ab_;     // The set of 2 particle positions on which to compute values of alpha-beta 2-PDM

#define ref_to_mp2r12_acc_ 100.0

    double mp2_corr_energy_;
    double r12_corr_energy_;
    LinearR12::StandardApproximation stdapprox_;
    LinearR12::ABSMethod abs_method_;
    R12IntEvalInfo::StoreMethod r12ints_method_;
    std::string r12ints_file_;
    bool gbc_;
    bool ebc_;
    bool spinadapted_;
    bool include_mp1_;

    void init_variables_();

    // This checks if the integral factory is suitable for R12 calculations
    void check_integral_factory_();

    // calculate the MP2-R12 energy in std approximations A and A'
    void compute_energy_a_();

  protected:
    // implement the Compute::compute() function,
    // overrides MBPT2::compute()
    void compute();

  public:
    MBPT2_R12(StateIn&);
    /** The KeyVal constructor.
        


        
gbc
 This boolean specifies whether Generalized Brillouin
        Condition (GBC) is assumed to hold. The default is "true". This keyword is
        only valid if stdapprox=A'.
        The effect of setting this keyword to true is rather small --
        hence it is not recommended to use this keyword.

        
ebc
 This boolean specifies whether Extended Brillouin
        Condition (EBC) is assumed to hold. The default is "true". This keyword
        is only valid if stdapprox=A'.
        The effect of setting this keyword to true is rather small --
        hence it is not recommended to use this keyword.
      
        
stdapprox
 This gives a string that must take on one
        of the values below.  The default is A'.

        


          
A
 Use second order Møller-Plesset perturbation theory
	  with linear R12 terms in standard approximation A (MP2-R12/A).
          Only energies can be computed with the MP2-R12/A method.

          
A'
 Use second order Møller-Plesset perturbation theory
	  with linear R12 terms in standard approximation A' (MP2-R12/A').
          This will cause MP2-R12/A energies to be computed also.
          Only energies can be computed with the MP2-R12/A' method.

          
B
 Use second order Møller-Plesset perturbation theory
	  with linear R12 terms in standard approximation B. 
	  This method is not implemented yet.

        

        

	
spinadapted
 This boolean specifies whether to compute spin-adapted
	or spin-orbital pair energies. Default is to compute spin-adapted energies.

	
aux_basis
 This specifies the auxiliary basis to be used for the resolution
	of the identity. Default is to use the same basis as for the orbital expansion.

	
vir_basis
 This specifies the basis to be used for the virtual orbitals.
	Default is to use the same basis as for the orbital expansion.

        
include_mp1
 This specifies whether to compute MP1 correction to
        the MP2 and MP2-R12 energies. This option only has effect if vir_basis is not the same as basis.
        MP1 correction is a perturbative estimate of the difference between the HF energy computed
        in vir_basis and basis. Usually, it is a very poor estimate -- therefore this keyword should
        be avoided by non-experts. Default is false.

        
abs_method
 This string specifies whether the old ABS method, introduced
        by Klopper and Samson, or the new ABS variant, CABS, introduced by Valeev, should be used.
	Valid values are "ABS" (Klopper and Samson), "ABS+", "CABS", and "CABS+", where the "+" labels
	a method where the union of OBS and ABS is used to construct the RI basis. The default is "ABS".
        The default in 2.3.0 and later will be "CABS+".

        
lindep_tol
 The tolerance used to detect linearly
        dependent basis functions in the RI basis set.
        The precise meaning depends on the
        orthogonalization method.  The default value is 1e-8.

	
r12ints
 This specifies how to store transformed MO integrals.
	Valid values are:

	


	  
mem-posix
 Store integrals in memory for single-pass situations
	  and in a binary file on task 0's node using POSIX I/O for multipass situations.
	  posix is usually less efficient than mpi for distributed
	  parallel multipass runs since the I/O is performed by one task only. However, this method is guaranteed to
          work in all types of environments, hence mem-posix is the default.

	  
posix
 Store integrals in a binary file on task 0's node using POSIX I/O.
	  This method is different from mem-posix in that it forces the integrals out to disk
          even if they could be stored in memory. posix should only be used for benchmarking
          and testing purposes.

	  
mem-mpi
 Store integrals in memory for single-pass situations
	  and in a binary file using MPI-I/O for multipass situations. This method
	  assumes the availability of MPI-I/O. mem-mpi is the preferred choice
	  in distributed environments which have MPI-I/O available.

	  
mpi
 Store integrals in a binary file using MPI-I/O. This method
	  is different from mem-mpi in that it forces the integrals out to disk
	  even if they could be stored in memory. mpi should only be used for benchmarking
	  and testing purposes.

	  
mem
 Store integrals in memory. Can only be used with single-pass
	  transformations for MP2-R12/A and MP2-R12/A' methods.
          This method should only be used for testing purposes.

	


	If r12ints is not specified, then mem-posix method will be used.
	If user wishes to use MPI-I/O, pending its availability, for higher parallel efficiency,
	r12ints should be explicitly set to mem-mpi.

        
r12ints_file
 This specifies the prefix for the transformed
	MO integrals file if r12ints is set to posix, mpi, mem-posix
        or mem-mpi is used.
	Default is "./inputbasename.r12ints", where inputbasename is the name of the input
	file without ".in". If MPI-I/O is used then it is user's responsibility to ensure
	that the file resides on a file system that supports MPI-I/O.

        
twopdm_grid_aa
 This optional keyword specifies a TwoBodyGrid object which to
        use for coordinates at which to compute alpha-alpha part of 2-PDM.

        
twopdm_grid_ab
 This optional keyword specifies a TwoBodyGrid object which to
        use for coordinates at which to compute alpha-beta part of 2-PDM.

        
 */
    MBPT2_R12(const Ref&);
    ~MBPT2_R12();

    void save_data_state(StateOut&);

    Ref aux_basis() const;
    Ref vir_basis() const;
    bool gbc() const;
    bool ebc() const;
    LinearR12::ABSMethod abs_method() const;
    LinearR12::StandardApproximation stdapprox() const;
    bool spinadapted() const;
    R12IntEvalInfo::StoreMethod r12ints_method() const;
    const std::string& r12ints_file() const;

    double corr_energy();
    double r12_corr_energy();

    RefSymmSCMatrix density();

    void obsolete();
    int gradient_implemented() const;
    int value_implemented() const;

    void print(std::ostream&o=ExEnv::out0()) const;
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/mbptr12test.cc0000644001335200001440000001056307732173617022010 0ustar  cljanssusers//
// mbptr12test.cc
//
// Copyright (C) Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef HAVE_CONFIG_H
#include 
#endif

#include 

#include 
#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 

#include 
#include 

#include 
#include 

#include 

#include 

using namespace std;
using namespace sc;

// Force linkages:
#ifndef __PIC__
static ForceLink fl0a;

static ForceLink fl0e;

static ForceLink fl6;
static ForceLink fl7;

# ifdef HAVE_SYSV_IPC
#   include 
    static ForceLink fl8;
# endif
static ForceLink fl9;
# ifdef HAVE_NX_H
#  include 
    static ForceLink fl10;
# endif
#endif

Ref tim;
Ref grp;

static Ref
init_mp(const Ref& keyval)
{
  // if we are on a paragon then use a ParagonMessageGrp
  // otherwise read the message group from the input file
  grp << keyval->describedclassvalue("message");

  if (grp.nonnull()) MessageGrp::set_default_messagegrp(grp);
  else grp = MessageGrp::get_default_messagegrp();

  Ref debugger; debugger << keyval->describedclassvalue(":debug");
  // Let the debugger know the name of the executable and the node
  if (debugger.nonnull()) {
    debugger->set_exec("mbptr12test");
    debugger->set_prefix(grp->me());
    debugger->debug("curt is a hog");
  }
  
  tim = new ParallelRegionTimer(grp,"mbptr12test",1,0);
  RegionTimer::set_default_regiontimer(tim);

  SCFormIO::set_printnode(0);
  SCFormIO::init_mp(grp->me());
  //SCFormIO::set_debug(1);

  SCFormIO::setindent(ExEnv::out0(), 2);
  SCFormIO::setindent(cerr, 2);
  
  return grp;
}

main(int argc, char**argv)
{
  const char *input =      (argc > 1)? argv[1] : SRCDIR "/mbptr12test.in";
  const char *keyword =    (argc > 2)? argv[2] : "mole";
  const char *optkeyword = (argc > 3)? argv[3] : "opt";

  // open keyval input
  Ref rpkv(new ParsedKeyVal(input));

  init_mp(rpkv);

  tim->enter("input");
  
  if (rpkv->exists("matrixkit")) {
    Ref kit; kit << rpkv->describedclassvalue("matrixkit");
    SCMatrixKit::set_default_matrixkit(kit);
  }
  
  struct stat sb;
  Ref mole;

  if (stat("mbptr12test.ckpt",&sb)==0 && sb.st_size) {
    StateInBin si("mbptr12test.ckpt");
    //    opt << SavableState::restore_state(si);
    //    mole << opt->function();
  } else {
    mole << rpkv->describedclassvalue(keyword);
  }

  tim->exit("input");

  if (mole.nonnull()) {
    ExEnv::out0() << indent << "energy: " << mole->energy() << endl;
    if (mole->value_implemented()) {
      ExEnv::out0() << indent
		   << scprintf("value of mole is %20.15f\n\n", mole->energy());
    }

    mole->print(ExEnv::out0());
  }

  StateOutBin so("mbptr12test.wfn");
  SavableState::save_state(mole.pointer(),so);
  
  tim->print(ExEnv::out0());

  tim = 0;
  grp = 0;
  RegionTimer::set_default_regiontimer(0);
  MessageGrp::set_default_messagegrp(0);

  return 0;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
���������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/mbptr12test.in����������������������������������������������0000644�0013352�0000144�00000020566�07731713023�022023� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������
% for mpqcic

mpqc:(
  frozen_docc = 1
%  frozen_uocc = 1
)

integralcints:()

default:(
  % for open shell
  %opentype = highspin
  %docc = 3
  %socc = 2
  %mp2 = yes
  %dertype = none

  % for closed shell
  mp2 = yes
  dertype = none
  restart = false

  basis = $:basis
  molecule = $:molecule
)

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

gradient = no
nproc = 1
coor = $:symcoor
message = $:message1
basis = $:DZbasis
basis_matrixkit = $:localmatrixkit
% open shell
%molecule = $:ch2_c1
%reference = $:hsosscf_reference
% closed shell
molecule = $:water_c1
reference = $:clscf_reference

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%
% molecular energy
%
%

mole: (
  integrals = $:integralcints
  % Function
  value_accuracy = 1e-9
  gradient_accuracy = 1e-7
  stdapprox = "A"

  % MolecularEnergy input
  molecule = $:molecule
  basis = $:basis

  % comment out coor if molecule is an atom
  coor = $:coor

  % MBPT2
  debug = no
  reference = $:reference
  nfzc = 1
  %nfzv = 1
)

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%
% reference energy
%
%

hsosscf_reference: (
  matrixkit = $:localmatrixkit
  memory=32000000
  value_accuracy = 1e-9
  gradient_accuracy = 1e-7

  % MolecularEnergy input
  molecule = $:molecule
  basis = $:basis

  % SCF input
  %total_charge = 1
  %maxiter=2
  extrap: (
    n = 4
  )

  %guess_wavefunction = "scftest.wfn"
  %guess_wavefunction = $:hsosscf_guess
)

hsosscf_guess: (
  integral_storage=32000000
  value_accuracy = 1e-7
  molecule = $:molecule
  coor = $:coor

  basis = $:basis
)

clscf_reference: (
  integrals = $:integralcints
  matrixkit = $:localmatrixkit
  memory=32000000
  value_accuracy = 1e-9
  gradient_accuracy = 1e-7

  % MolecularEnergy input
  molecule = $:molecule
  basis = $:basis

  % SCF input
  %total_charge = 1
  %maxiter=2
  extrap: (
    n = 4
  )

  %guess_wavefunction = "scftest.wfn"
  %guess_wavefunction = $:guess
)

clscf_guess: (
  integrals_storage=32000000
  value_accuracy = 1e-7
  molecule = $:molecule
  coor = $:coor
  integral = $:integralcints

  basis = $:basis
)

xopt: (
  convergence = 1.0e-6
  max_iterations = 2
  function = $:mole
  transition_state=no
  update:()
)

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%
% basis sets
%
sto3gbasis: (
  molecule = $:molecule
  name = "STO-3G"
  matrixkit = $:basis_matrixkit
)

321gbasis: (
  molecule = $:molecule
  name = "3-21G"
  matrixkit = $:basis_matrixkit
)

DZbasis: (
  molecule = $:molecule
  name = "DZ (Dunning)"
  matrixkit = $:basis_matrixkit
)

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%
% matrix kits
%
localmatrixkit: (
  messagegrp = $:message
)

replmatrixkit: (
  messagegrp = $:message
)

distmatrixkit: (
  messagegrp = $:message
)

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%
% message types
%

xdebug: (
)

%message1: ()

messageShm: (
  n = $:nproc
)

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%
% internal coordinate types
%

redcoor: (
  molecule = $:molecule
)

symcoor: (
  molecule = $:molecule
)

cartcoor: (
  molecule = $:molecule
)

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%
% a few molecules
%

ch2_c1: (
  symmetry=c1
  { atoms geometry } = {
      C  [   0.0  0.0   0.0 ]
      H  [   1.5  0.0   1.0 ]
      H  [  -1.5  0.0   1.0 ]
  }
)

h2_c1: (
  symmetry=c1
  { atoms geometry } = {
      H  [  0.0  0.0   0.5 ]
      H  [  0.0  0.0  -0.5 ]
  }
)

ch2: (
  symmetry=c2v
  { atoms geometry } = {
      C  [   0.0  0.0   0.0 ]
      H  [   1.5  0.0   1.0 ]
  }
)

coh2: (
  symmetry=c2v
  { atoms geometry } = {
      c  [   0.0           0.0   0.1879589819 ]
      o  [   0.0           0.0   2.4872263970 ]
      h  [   1.7507128195  0.0  -0.9375926894 ]
  }
)

cscoh2: (
  symmetry=cs
  { atoms geometry } = {
      c  [   0.0   0.1879589819 0.0 ]
      o  [   0.0   2.4872263970 0.0 ]
      h  [   0.1  -0.9375926894 1.7507128195 ]
  }
)

tmmc1: (
  symmetry=c1
  { atoms geometry } = {
      c     [  2.8345899953    0.0000000000    0.0000000000 ]
      c     [ -1.4172949976   -2.4548269452    0.0000000000 ]
      c     [ -1.4172949976    2.4548269452    0.0000000000 ]
      c     [  0.0000000000    0.0000000000    0.0000000000 ]
      h     [  3.7794533270    1.7007539972    0.0000000000 ]
      h     [ -0.4168304964   -4.1234795922    0.0000000000 ]
      h     [ -3.3626228306    2.4227255950    0.0000000000 ]
      h     [  3.7794533270   -1.7007539972    0.0000000000 ]
      h     [ -3.3626228306   -2.4227255950    0.0000000000 ]
      h     [ -0.4168304964    4.1234795922    0.0000000000 ]
  }
)

tmm: (
  symmetry=d3h
  { atoms geometry } = {
      c     [  2.8345899953    0.0000000000    0.0000000000 ]
      c     [  0.0000000000    0.0000000000    0.0000000000 ]
      h     [  3.7794533270    1.7007539972    0.0000000000 ]
  }
)

ozone_c1: (
  symmetry=c1
  { atoms geometry } = {
      o    [  1.5000000000    0.0000000000    0.0000000000 ]
      o    [ -0.7500000000   -1.2990381057    0.0000000000 ]
      o    [ -0.7500000000    1.2990381057    0.0000000000 ]
  }
)

ozone: (
  symmetry=d3h
  { atoms geometry } = {
      o    [  1.5000000000    0.0000000000    0.0000000000 ]
  }
)

h3op_c1: (
  symmetry=c1
  { atoms geometry } = {
      h    [  1.5000000000    0.0000000000    1.0000000000 ]
      h    [ -0.7500000000   -1.2990381057    1.0000000000 ]
      h    [ -0.7500000000    1.2990381057    1.0000000000 ]
      o    [  0.0000000000    0.0000000000    0.0000000000 ]
  }
)

h3op: (
  symmetry=c3v
  { atoms geometry } = {
      h    [  1.5000000000    0.0000000000    1.0000000000 ]
      o    [  0.0000000000    0.0000000000    0.0000000000 ]
  }
)

water_c1: (
  symmetry=c1
  { atoms geometry } = {
      O    [  0.0000000000    0.0000000000    0.0000000000 ]
      H    [  1.5000000000    0.0000000000    1.0000000000 ]
      H    [ -1.5000000000    0.0000000000    1.0000000000 ]
  }
)

water: (
  symmetry=c2v
  { atoms geometry } = {
      H    [  1.5000000000    0.0000000000    1.0000000000 ]
      O    [  0.0000000000    0.0000000000    0.0000000000 ]
  }
)

mikes: (
  symmetry=c1
  angstrom=yes

  { atoms geometry } = {
      C    [  1.5264761842   0.7979554539  -0.7060764810 ]
      C    [  1.5305772465   0.8533225498   0.6287581632 ]
      H    [  2.3921398065   0.9183857280  -1.3318650729 ]
      C    [  0.2063903267   0.5538002045  -1.2025623218 ]
      C    [ -0.7592309850   0.4432457133  -0.0472638701 ]
      C    [  0.1503040809   0.6410292723   1.2015558449 ]
      H    [  2.3964716664   1.0238903635   1.2418818332 ]
      H    [ -0.0754056888   0.4828428287  -2.2350323301 ]
      C    [ -1.5765612268  -0.8698360370  -0.0394581253 ]
      H    [  0.1250820544  -0.2210229150   1.8635233775 ]
      H    [ -0.1687964389   1.4925110897   1.7974350145 ]
      H    [ -1.4819274216   1.2564220506  -0.0978851281 ]
      C    [ -0.7597689491  -2.1289639908  -0.0229696422 ]
      H    [ -2.2160135189  -0.8722338850  -0.9195635787 ]
      H    [ -2.2401845905  -0.8546904115   0.8219769877 ]
      H    [ -0.2565439149  -2.4488485392  -0.9168923791 ]
      H    [ -0.3839420181  -2.5205753061   0.9045198698 ]
  }
)

he: (
  symmetry=c1
  { atoms geometry } = {
     he [ 0 0 0 ]
  }
)

silethc1: (
  symmetry = c1
  { atoms geometry } = {
    si  [-2.50929705  0.00000000  0.00000000]
    si  [ 2.50929705  0.00000000  0.00000000]
    c   [ 0.00000000 -2.57103777  0.00000000]
    c   [ 0.00000000  2.57103777  0.00000000]
    h   [ 0.00000000 -3.78418965  1.65770850]
    h   [ 0.00000000  3.78418965 -1.65770850]
    h   [ 0.00000000  3.78418965  1.65770850]
    h   [ 0.00000000 -3.78418965 -1.65770850]
    h   [-4.13743057  0.00000000  2.26831382]
    h   [ 4.13743057  0.00000000 -2.26831382]
    h   [ 4.13743057  0.00000000  2.26831382]
    h   [-4.13743057  0.00000000 -2.26831382]
  }
)

sileth: (
  symmetry = d2h
  { atoms geometry } = {
    si  [-2.50929705  0.00000000  0.00000000]
    c   [ 0.00000000 -2.57103777  0.00000000]
    h   [ 0.00000000 -3.78418965  1.65770850]
    h   [-4.13743057  0.00000000  2.26831382]
  }
)

%
% Local Variables:
% mode: keyval
% End:
������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/moindexspace.cc���������������������������������������������0000644�0013352�0000144�00000034125�10273737746�022303� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// moindexspace.cc
//
// Copyright (C) 2003 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

inline int max(int a,int b) { return (a > b) ? a : b;}

/*---------------
  MOIndexSpace
 ---------------*/
static ClassDesc MOIndexSpace_cd(
  typeid(MOIndexSpace),"MOIndexSpace",1,"virtual public SavableState",
  0, 0, create);

MOIndexSpace::MOIndexSpace(std::string name, const RefSCMatrix& full_coefs,
                           const Ref basis, const Ref& integral,
                           const vector& offsets, const vector& nmopi, IndexOrder moorder,
                           const RefDiagSCMatrix& evals) :
  name_(name), basis_(basis), integral_(integral), offsets_(offsets), nmo_(nmopi), full_rank_(full_coefs.coldim().n()),
  moorder_(moorder)
{
  full_coefs_to_coefs(full_coefs, evals);
  
  init();
}

MOIndexSpace::MOIndexSpace(std::string name, const RefSCMatrix& full_coefs,
                           const Ref basis, const Ref& integral,
                           const RefDiagSCMatrix& evals, int nfzc, int nfzv, IndexOrder moorder) :
  name_(name), basis_(basis), integral_(integral), full_rank_(full_coefs.coldim().n()), moorder_(moorder)
{
  if (evals.null())
    throw std::runtime_error("MOIndexSpace::MOIndexSpace() -- null eigenvalues matrix");
  if (nfzc < 0 || nfzc >= full_coefs.coldim().n())
    throw std::runtime_error("MOIndexSpace::MOIndexSpace() -- invalid nfzc");
  if (nfzc + nfzv >= full_coefs.coldim().n())
    throw std::runtime_error("MOIndexSpace::MOIndexSpace() -- invalid nfzc+nfzv");
  frozen_to_blockinfo(nfzc,nfzv,evals);
  full_coefs_to_coefs(full_coefs, evals);
  
  init();
}

MOIndexSpace::MOIndexSpace(std::string name, const RefSCMatrix& full_coefs,
  const Ref basis, const Ref& integral) :
  name_(name), basis_(basis), integral_(integral),
  full_rank_(full_coefs.coldim().n()), moorder_(symmetry)
{
  Ref modim_blocks = full_coefs.coldim()->blocks();
  int nb = modim_blocks->nblock();
  offsets_.resize(nb);
  nmo_.resize(nb);
  for(int i=0; isize(i);
  }
  
  full_coefs_to_coefs(full_coefs, 0);
  
  init();
}

MOIndexSpace::MOIndexSpace(std::string name, const Ref& orig_space, const RefSCMatrix& new_coefs,
                           const Ref& new_basis) :
  name_(name), integral_(orig_space->integral()), mosym_(orig_space->mosym_), evals_(orig_space->evals_),
  rank_(orig_space->rank_), full_rank_(orig_space->full_rank_), nblocks_(orig_space->nblocks_),
  offsets_(orig_space->offsets_), nmo_(orig_space->nmo_), map_to_full_space_(orig_space->map_to_full_space_),
  moorder_(orig_space->moorder_)
{
  if (rank_ != new_coefs.coldim()->n())
    throw std::runtime_error("MOIndexSpace::MOIndexSpace() -- new_coefs have different number of orbitals");
  coefs_ = new_coefs;
  basis_ = new_basis;
  init();
}

MOIndexSpace::MOIndexSpace(StateIn& si) : SavableState(si)
{
  si.get(name_);

  coefs_.restore(si);
  evals_.restore(si);
  basis_ << SavableState::restore_state(si);
  integral_ << SavableState::restore_state(si);
  si.get(mosym_);

  si.get(rank_);
  si.get(full_rank_);
  si.get(nblocks_);
  si.get(offsets_);
  si.get(nmo_);
  si.get(map_to_full_space_);

  int moorder; si.get(moorder); moorder = (int) moorder_;
  
  init();
}

MOIndexSpace::~MOIndexSpace()
{
}

void
MOIndexSpace::save_data_state(StateOut& so)
{
  so.put(name_);

  coefs_.save(so);
  evals_.save(so);
  modim_ = evals_.dim();
  SavableState::save_state(basis_.pointer(),so);
  SavableState::save_state(integral_.pointer(),so);
  so.put(mosym_);

  so.put(rank_);
  so.put(full_rank_);
  so.put(nblocks_);
  so.put(offsets_);
  so.put(nmo_);
  so.put(map_to_full_space_);

  so.put((int)moorder_);
}

const std::string
MOIndexSpace::name() const { return name_; }

const Ref
MOIndexSpace::basis() const { return basis_; }

Ref
MOIndexSpace::integral() const { return integral_; }

const RefSCMatrix
MOIndexSpace::coefs() const { return coefs_; }

const RefDiagSCMatrix
MOIndexSpace::evals() const { return evals_; }

vector
MOIndexSpace::mosym() const { return mosym_; }

MOIndexSpace::IndexOrder
MOIndexSpace::moorder() const { return moorder_; }

int
MOIndexSpace::rank() const { return rank_; }

int
MOIndexSpace::full_rank() const { return full_rank_; }

int
MOIndexSpace::nblocks() const { return nblocks_; }

vector
MOIndexSpace::nmo() const { return nmo_; }

vector
MOIndexSpace::offsets() const { return offsets_; }

int
MOIndexSpace::to_full_space(const int i) const { return map_to_full_space_.at(i); }

void
MOIndexSpace::check_mosym() const
{
  int ng = basis_->molecule()->point_group()->char_table().order();
  
  for(vector::const_iterator p=mosym_.begin(); p != mosym_.end(); ++p) {
    if (*p < 0 || *p >= ng)
      throw std::runtime_error("MOIndexSpace::check_mosym() -- invalid value in the list of orbital irreps");
  }
}


void
MOIndexSpace::frozen_to_blockinfo(const int nfzc, const int nfzv, const RefDiagSCMatrix& evals)
{
  int rank = evals.dim().n();

  int nb = evals.dim()->blocks()->nblock();
  nmo_.resize(nb);
  offsets_.resize(nb);
  for(int b=0; bblocks()->size(b);
    offsets_[b] = 0;
  }
  
  // Get the energies of the orbitals in this space
  double* energy = new double[rank];
  int* index_map = new int[rank];
  vector blocked_index_to_irrep(rank);
  int ii = 0;     // blocked index to this space
  int offset = 0;
  for(int b=0; b::const_iterator p=nmo_.begin(); p != nmo_.end(); ++p) {
    rank_ += *p;
  }

  mosym_.resize(rank_);
  RefSCDimension modim = full_coefs.coldim();  // the dimension of the full space
  
  // In general vectors are ordered differently from the original
  int* index_map = new int[rank_];                      // maps index in this (sorted) space to this (blocked) space
  vector blocked_subindex_to_full_index(rank_);    // maps index from this space(in blocked form) into the full space
  vector blocked_subindex_to_irrep(rank_);         // maps index from this space(in blocked form) to the irrep
  if (moorder_ == symmetry) {
    // coefs_ has the same number of blocks as full_coefs_
    int nb = modim->blocks()->nblock();
    int* nfunc_per_block = new int[nb];
    for(int i=0; iblocks()->set_subdim(i, new SCDimension(nfunc_per_block[i]));
    delete[] nfunc_per_block;
  
    // The sorted->blocked reordering array is trivial when no resorting is done
    for(int i=0; iblocks()->size(b);
    }    
  }
  else if (moorder_ == energy) {
    //
    // Sort vectors by their energy
    //
    
    // Get the energies of the orbitals in this space
    double* energy = new double[rank_];
    int nb = nmo_.size();
    int ii = 0;     // blocked index to this space
    int offset = 0;
    for(int b=0; bblocks()->size(b);
    }
    
    // Do the sort
    dquicksort(energy,index_map,rank_);
    
    // coefs_ has 1 block
    int* nfunc_per_block = new int[1];
    nfunc_per_block[0] = rank_;
    modim_ = new SCDimension(rank_, 1, nfunc_per_block, ("MO(" + name_ + ")").c_str());
    modim_->blocks()->set_subdim(0, new SCDimension(nfunc_per_block[0]));
    
    // Recompute offsets_ and nmo_ to conform the energy ordering
    offset = 0;
    for(vector::const_iterator p=offsets_.begin(); p != offsets_.end(); ++p) {
      offset += *p;
    }
    offsets_.resize(1);
    offsets_[0] = offset;
    nmo_.resize(1);
    nmo_[0] = rank_;
    
    delete[] energy;
    delete[] nfunc_per_block;
  }
  else
    throw std::runtime_error("MOIndexSpace::full_coefs_to_coefs() -- moorder should be either energy or symmetry");
  
  // Copy required columns of full_coefs_ into coefs_
  RefSCDimension aodim = full_coefs.rowdim();
  Ref so_matrixkit = basis_->so_matrixkit();
  coefs_ = so_matrixkit->matrix(aodim, modim_);
  evals_ = so_matrixkit->diagmatrix(modim_);
  for (int i=0; iblocks()->nblock();

  // Compute the map to the full space
  map_to_full_space_.resize(rank_);
  for (int i=0; inbasis() * rank_ * sizeof(double);
  return memory;
}

void
MOIndexSpace::print(ostream&o) const
{
  o << indent << "MOIndexSpace \"" << name_ << "\":" << endl;
  o << incindent;
  o << indent << "Basis Set:" << endl;
  o << incindent; basis_->print(o); o << decindent << endl;
  o << decindent;
}

void
MOIndexSpace::print_summary(ostream& o) const
{
  o << indent << "MOIndexSpace \"" << name_ << "\":" << endl;
  o << incindent;
  o << indent << "GaussianBasisSet \"" << basis_->name() << "\""<< endl;
  o << indent << "  rank  nbasis  nshell  nfuncmax" << endl;
  o << indent << scprintf("  %-6i %-6i  %-6i   %-6i",
                          rank_,
                          basis_->nbasis(),
                          basis_->nshell(),
                          basis_->max_nfunction_in_shell()) << endl;
  o << decindent;

}

/////////////////////////////////////////////////////////////////
// Function dquicksort performs a quick sort (smaller -> larger) 
// of the double data in item by the integer indices in index;
// data in item remain unchanged
//
// Both functions borrowed from lib/chemistry/qc/mbpt/mbpt.cc
//
/////////////////////////////////////////////////////////////////
void
MOIndexSpace::dqs(double *item,int *index,int left,int right)
{
  int i,j;
  double x;
  int y;
  const double small_diff = 1.0e-12;
  
  i=left; j=right;
  x=item[index[(left+right)/2]];
  
  do {
    while(item[index[i]] small_diff && i small_diff && j>left) j--;
    
    if (i<=j) {
      if (fabs(item[index[i]] - item[index[j]]) > small_diff) {
        y=index[i];
        index[i]=index[j];
        index[j]=y;
      }
      i++; j--;
    }
  } while(i<=j);
  
  if (left vectype;
  typedef vector::iterator iter;
  vector vals;
  for (int i=0; i
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma interface
#endif

#ifndef _chemistry_qc_mbptr12_moindexspace_h
#define _chemistry_qc_mbptr12_moindexspace_h

#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;

namespace sc {

  /** Class MOIndexSpace describes a range of molecular orbitals or
      similar objects that are linear combinations of basis functions
      (e.g. atomic orbitals). In general, such sets are subspaces of
      a full space of orbitals supported by the given basis. Orbitals
      can be symmetry-blocked, ordered by energy, etc.
      Examples of sets that can be described
      using MOIndexSpace are occupied MOs and virtual MOs. */

class MOIndexSpace : virtual public SavableState {

public:

  /// Describes the ordering of indices
  enum IndexOrder { symmetry = 0, energy = 1, undefined = 2 };

  MOIndexSpace(StateIn&);
  /** This function constructs an MOIndexSpace from (blocked) space full_coefs.
      Block i will contain vectors [ offsets[i], offsets[i]+nmopi[i]-1 ] . By default,
      the space maintains the same blocked structure and the same order within blocks
      as the original space (moorder=symmetry). If moorder=energy and eigenvalues
      evals are provided, then all vectors will be put in one block and
      sorted according to ascending evals.

      \param name -- the name of this MOIndexSpace
      \param full_coefs -- symmetry-blocked transformation coefficient matrix
      (AO by MO) for the full space
      \param basis -- basis set
      \param integral -- integral factory
      \param offsets -- block offsets
      \param nmopi -- new block sizes
      \param moorder -- specifies new ordering of vectors
      \param evals -- used to sort the vectors
      */
  MOIndexSpace(std::string name, const RefSCMatrix& full_coefs,
               const Ref basis, const Ref& integral,
               const vector& offsets, const vector& nmopi,
               IndexOrder moorder = symmetry,
               const RefDiagSCMatrix& evals = 0);
  /** This constructor should be used when the MOIndexSpace object is a subspace of a full orbital space.
      Similarly to the previous constructor, it constructs an MOIndexSpace object using a symmetry-blocked
      transformation coefficient matrix (AO by MO) for the full space,
      basis set, "eigenvalues" and the number of orbitals with lowest (nfzc) and highest (nfzv) eigenvalues
      to be dropped. The orbitals in the constructed space are ordered by energy. */
  MOIndexSpace(std::string name, const RefSCMatrix& full_coefs,
               const Ref basis, const Ref& integral,
               const RefDiagSCMatrix& evals, int nfzc, int nfzv, IndexOrder moorder = energy);
  /** This constructor should be used when the MOIndexSpace object is the full orbital space.
      The orbitals will be symmetry-blocked. */
  MOIndexSpace(std::string name, const RefSCMatrix& full_coefs,
               const Ref basis, const Ref& integral);

  /** This constructor is a true hack introduced because I have no idea how to construct what I need.
      It will copy orig_space but replace it's coefs with new_coefs, and its basis with new_basis. */
  MOIndexSpace(std::string name, const Ref& orig_space,
               const RefSCMatrix& new_coefs,
               const Ref& new_basis);
  ~MOIndexSpace();

  void save_data_state(StateOut&);

  /// Returns the name of this MOIndexSpace.
  const std::string name() const;
  /// Returns the AO basis set
  const Ref basis() const;  
  /// Returns the integral factory used to instantiate the coefficient matrix
  Ref integral() const;  
  /// Returns the coefficient matrix
  const RefSCMatrix coefs() const;
  /// Returns the "eigenvalues" matrix
  const RefDiagSCMatrix evals() const;
  /// Returns the orbital symmetry array
  vector mosym() const;
  /// Returns the order of the orbitals
  IndexOrder moorder() const;
  /// Returns the rank of the space
  int rank() const;
  /// Returns the rank of the full space
  int full_rank() const;
  /// Returns the number of blocks
  int nblocks() const;
  /// Returns the number of orbitals in each block
  vector nmo() const;
  /// Returns the full-space index of the first orbital in each block
  vector offsets() const;
  /// Returns the full-space index
  int to_full_space(const int i) const;

  /// Returns how much "significant" (i.e. O^2) memory this object uses
  size_t memory_in_use() const;

  /// Prints out this
  void print(std::ostream&o=ExEnv::out0()) const;
  /// Produces a short summary
  void print_summary(std::ostream& os) const;

private:
  std::string name_;               // String identifier for the orbital space
  
  Ref basis_;    // The AO basis
  Ref integral_;         // The integral factory
  RefSCMatrix coefs_;              // AO->MO transformation coefficients (nao by nmo matrix)
  RefDiagSCMatrix evals_;          // "eigenvalues" associated with the MOs
  RefSCDimension modim_;           // The MO dimension
  vector mosym_;              // irrep of each orbital

  int rank_;          // The rank of this space
  int full_rank_;     // Rank of the full space, i.e. number of MOs
  int nblocks_;       // Number of blocks
  vector nmo_;        // Number of MOs in each block
  vector offsets_;    // Index of the first MO in each block relative to the first MO of that block in full space
  vector map_to_full_space_;  // Full-space index

  IndexOrder moorder_;

  // checks mosym_ for irrep indices outside of the allowed range
  void check_mosym() const;

  // determines offsets_ and nmo_ from nfzc, nfzv, and evals
  void frozen_to_blockinfo(const int nfzc, const int nfzv, const RefDiagSCMatrix& evals);

  // computes coefficient matrix from the full coefficient matrix. If moorder_ == energy
  // then the MO vectors will be sorted by their eigenvalues
  void full_coefs_to_coefs(const RefSCMatrix& full_coefs, const RefDiagSCMatrix& evals);

  // initialize the object
  void init();
  
  // sorting functions borrowed from mbpt.cc
  static void dquicksort(double *item,int *index,int n);
  static void dqs(double *item,int *index,int left,int right);
  
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:


�������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/mp2r12_energy.cc��������������������������������������������0000644�0013352�0000144�00000110211�10263513635�022173� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// mp2r12_energy.cc
//
// Copyright (C) 2003 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;
using namespace sc::exp;

inline int max(int a,int b) { return (a > b) ? a : b;}

#define USE_INVERT 0

/*-------------
  MP2R12Energy
 -------------*/
static ClassDesc MP2R12Energy_cd(
  typeid(MP2R12Energy),"MP2R12Energy",1,"virtual public SavableState",
  0, 0, create);

MP2R12Energy::MP2R12Energy(Ref& r12eval, LinearR12::StandardApproximation stdapp, int debug)
{
  r12eval_ = r12eval;
  stdapprox_ = stdapp;
  if (debug >= 0)
    debug_ = debug;
  else
    debug_ = 0;
  evaluated_ = false;

  init_();
}

void
MP2R12Energy::init_()
{

  RefSCDimension dim_oo_aa = r12eval_->dim_oo_aa();
  RefSCDimension dim_oo_ab = r12eval_->dim_oo_ab();
  Ref kit = r12eval_->r12info()->matrixkit();
  er12_aa_ = kit->vector(dim_oo_aa);
  er12_ab_ = kit->vector(dim_oo_ab);
  emp2r12_aa_ = kit->vector(dim_oo_aa);
  emp2r12_ab_ = kit->vector(dim_oo_ab);

  RefSCDimension dim_vv_aa = r12eval_->dim_vv_aa();
  RefSCDimension dim_vv_ab = r12eval_->dim_vv_ab();
  Caa_ = kit->matrix(dim_oo_aa, dim_oo_aa);
  Cab_ = kit->matrix(dim_oo_ab, dim_oo_ab);

} 

MP2R12Energy::MP2R12Energy(StateIn& si) : SavableState(si)
{
  r12eval_ << SavableState::restore_state(si);

  init_();

  er12_aa_.restore(si);
  er12_ab_.restore(si);
  emp2r12_aa_.restore(si);
  emp2r12_ab_.restore(si);

  Caa_.restore(si);
  Cab_.restore(si);
  
  int stdapprox;
  si.get(stdapprox);
  stdapprox_ = (LinearR12::StandardApproximation) stdapprox;
  si.get(debug_);
  int evaluated;
  si.get(evaluated);
  evaluated_ = (bool) evaluated;
}

MP2R12Energy::~MP2R12Energy()
{
  r12eval_ = 0;
}

void MP2R12Energy::save_data_state(StateOut& so)
{
  SavableState::save_state(r12eval_.pointer(),so);

  er12_aa_.save(so);
  er12_ab_.save(so);
  emp2r12_aa_.save(so);
  emp2r12_ab_.save(so);
  
  Caa_.save(so);
  Cab_.save(so);
  
  so.put((int)stdapprox_);
  so.put(debug_);
  so.put((int)evaluated_);
}

void MP2R12Energy::obsolete()
{
  evaluated_ = false;
}

Ref MP2R12Energy::r12eval() const { return r12eval_; };
bool MP2R12Energy::ebc() const { return ebc_; };
bool MP2R12Energy::gbc() const { return r12eval_->gbc(); };
LinearR12::StandardApproximation MP2R12Energy::stdapp() const { return stdapprox_; };
void MP2R12Energy::set_debug(int debug) { debug_ = debug; };
int MP2R12Energy::get_debug() const { return debug_; };

double MP2R12Energy::energy()
{
  double value = emp2tot_aa_() + emp2tot_ab_() + er12tot_aa_() + er12tot_ab_();
  return value;
}

double MP2R12Energy::emp2tot_aa_() const
{
  RefSCVector emp2_aa = r12eval_->emp2_aa();
  int nij = emp2_aa.dim().n();
  double value = 0;
  for(int ij=0; ijemp2_ab();
  int nij = emp2_ab.dim().n();
  double value = 0;
  for(int ij=0; ij r12info = r12eval_->r12info();
  Ref msg = r12info->msg();
  const int me = msg->me();
  const int ntasks = msg->n();
  
  const bool ebc = r12eval_->ebc();
  const bool follow_ks_ebcfree = r12eval_->follow_ks_ebcfree();

  //
  // Evaluate pair energies:
  // distribute workload among nodes by pair index
  //

  // Need eigenvalues
  const int nocc = r12info->nocc();
  const int nfzc = r12info->nfzc();
  const int nocc_act = r12info->nocc_act();
  const int nvir_act = r12info->nvir_act();
  RefDiagSCMatrix evalmat = r12eval_->evals();
  vector evals_act_occ(nocc_act);
  vector evals_act_vir(nvir_act);
  for(int i=nfzc; iV_aa();
  RefSCMatrix Xaa = r12eval_->X_aa();
  RefSymmSCMatrix Baa = r12eval_->B_aa();
  RefSCMatrix Aaa = r12eval_->A_aa();
  RefSCMatrix Vab = r12eval_->V_ab();
  RefSCMatrix Xab = r12eval_->X_ab();
  RefSymmSCMatrix Bab = r12eval_->B_ab();
  RefSCMatrix Aab = r12eval_->A_ab();
  RefSCMatrix Ac_aa, Ac_ab;
  if (follow_ks_ebcfree) {
    Ac_aa = r12eval_->Ac_aa();
    Ac_ab = r12eval_->Ac_ab();
  }
  RefSCVector emp2_aa = r12eval_->emp2_aa();
  RefSCVector emp2_ab = r12eval_->emp2_ab();

  // Prepare total and R12 pairs
  Ref localkit = Vaa.kit();
  RefSCDimension dim_oo_aa = r12eval_->dim_oo_aa();
  RefSCDimension dim_oo_ab = r12eval_->dim_oo_ab();
  int naa = dim_oo_aa.n();
  int nab = dim_oo_ab.n();
  emp2r12_aa_ = localkit->vector(dim_oo_aa);
  emp2r12_ab_ = localkit->vector(dim_oo_ab);
  er12_aa_ = localkit->vector(dim_oo_aa);
  er12_ab_ = localkit->vector(dim_oo_ab);
  double* er12_aa_vec = new double[naa];
  double* er12_ab_vec = new double[nab];
  bzerofast(er12_aa_vec,naa);
  bzerofast(er12_ab_vec,nab);

  //
  // Alpha-alpha pairs
  //
  if (naa > 0) {
    if (debug_ > 0) {
      print_scmat_norms(Vaa,"Alpha-alpha V matrix");
      print_scmat_norms(Baa,"Alpha-alpha MP2-R12/A B matrix");
      if (ebc == false)
        print_scmat_norms(Aaa,"Alpha-alpha A matrix");
    }
    if (debug_ > 1) {
      Vaa.print("Alpha-alpha V matrix");
      Baa.print("Alpha-alpha MP2-R12/A B matrix");
      if (ebc == false)
        Aaa.print("Alpha-alpha A matrix");
    }

    // Allocate the B matrix:
    // 1) in MP2-R12/A the B matrix is the same for all pairs
    // 2) int MP2-R12/A' the B matrix is pair-specific
    RefSymmSCMatrix Baa_ij = Baa.clone();
    if (stdapprox_ == LinearR12::StdApprox_A) {
#if USE_INVERT
      Baa_ij->assign(Baa);
      Baa_ij->gen_invert_this();
      if (debug_ > 0)
        print_scmat_norms(Baa_ij,"Inverse alpha-alpha MP2-R12/A B matrix");
      if (debug_ > 1)
        Baa_ij.print("Inverse alpha-alpha MP2-R12/A B matrix");
#else
      // solve B * C = V
      RefSCMatrix Caa_kl_by_ij = Caa_.clone();
      sc::exp::lapack_linsolv_symmnondef(Baa, Caa_kl_by_ij, Vaa);
      Caa_kl_by_ij = Caa_kl_by_ij.t();
      Caa_.assign(Caa_kl_by_ij);  Caa_kl_by_ij = 0;
      Caa_.scale(-1.0);
#endif
    }
    
    int ij=0;
    for(int i=0; i kl)
                    continue;
                  
                  double fx = 0.5 * (evals_act_occ[k] + evals_act_occ[l] + evals_act_occ[o] + evals_act_occ[w]
                                     - 2.0*evals_act_occ[i] - 2.0*evals_act_occ[j]) *
                    Xaa.get_element(kl,ow);
                  
                  Baa_ij.accumulate_element(kl,ow,fx);
                  
                  // If EBC is not assumed add Akl,cd*Acd,ow/(ec+ed-ei-ej)
                  if (ebc == false) {
                    double fy = 0.0;
                    int cd=0;
                    if (follow_ks_ebcfree) {
                      for(int c=0; c 0)
            print_scmat_norms(Baa_ij,label);
          if (debug_ > 1)
            Baa_ij.print(label.c_str());
          
#if USE_INVERT
          Baa_ij->gen_invert_this();
          std::string invlabel("Inverse ");  invlabel += label;
          if (debug_ > 0)
            print_scmat_norms(Baa_ij,invlavel); 
          if (debug_ > 1)
            Baa_ij.print(invlabel.c_str());
#endif
          
        }
        
#if USE_INVERT
        // The r12 amplitudes B^-1 * V
        RefSCVector Cij = -1.0*(Baa_ij * Vaa_ij);
        const int nkl = Cij.dim().n();
        for(int kl=0; klsum(er12_aa_vec,naa,0,-1);
    er12_aa_->assign(er12_aa_vec);
    emp2r12_aa_->assign(emp2_aa);
    emp2r12_aa_->accumulate(er12_aa_);
    delete[] er12_aa_vec;
  }
  if (debug_ > 0)
    print_scmat_norms(Caa_,"Alpha-alpha R12 amplitudes");

  //
  // Alpha-beta pairs
  //
  if (nab > 0) {
    if (debug_ > 0) {
      print_scmat_norms(Vab,"Alpha-beta V matrix");
      print_scmat_norms(Bab,"Alpha-beta MP2-R12/A B matrix");
      if (ebc == false)
        print_scmat_norms(Aab,"Alpha-beta A matrix");
    }
    if (debug_ > 1) {
      Vab.print("Alpha-beta V matrix");
      Bab.print("Alpha-beta MP2-R12/A B matrix");
      if (ebc == false)
        Aab.print("Alpha-beta A matrix");
    }
    
    RefSymmSCMatrix Bab_ij = Bab.clone();
    // In MP2-R12/A the B matrix is the same for all pairs
    if (stdapprox_ == LinearR12::StdApprox_A) {
#if USE_INVERT
      Bab_ij.assign(Bab);
      Bab_ij->gen_invert_this();
      if (debug_ > 0)
        print_scmat_norms(Bab_ij,"Inverse alpha-beta MP2-R12/A B matrix");
      if (debug_ > 1)
        Bab_ij.print("Inverse alpha-beta MP2-R12/A B matrix");
#else
      // solve B * C = V
      RefSCMatrix Cab_kl_by_ij = Cab_.clone();
      sc::exp::lapack_linsolv_symmnondef(Bab, Cab_kl_by_ij, Vab);
      Cab_kl_by_ij = Cab_kl_by_ij.t();
      Cab_.assign(Cab_kl_by_ij);  Cab_kl_by_ij = 0;
      Cab_.scale(-1.0);
#endif
    }
    
    int ij=0;
    for(int i=0; i kl)
                    continue;
                  
                  double fx = 0.5 * (evals_act_occ[k] + evals_act_occ[l] + evals_act_occ[o] + evals_act_occ[w]
                                     - 2.0*evals_act_occ[i] - 2.0*evals_act_occ[j]) *
                    Xab.get_element(kl,ow);
                  Bab_ij.accumulate_element(kl,ow,fx);
                  
                  // If EBC is not assumed add Akl,cd*Acd,ow/(ec+ed-ei-ej)
                  if (ebc == false) {
                    double fy = 0.0;
                    int cd=0;
                    if (follow_ks_ebcfree) {
                      for(int c=0; c 0)
            print_scmat_norms(Bab_ij,label);
          if (debug_ > 1)
            Bab_ij.print(label.c_str());
          
#if USE_INVERT
          Bab_ij->gen_invert_this();
          std::string invlabel("Inverse ");  invlabel += label;
          if (debug_ > 0)
            print_scmat_norms(Bab_ij,invlavel);
          if (debug_ > 1)
            Bab_ij.print(invlabel.c_str());
#endif
          
        }

#if USE_INVERT
        // the r12 amplitudes B^-1 * V
        RefSCVector Cij = -1.0*(Bab_ij * Vab_ij);
        const int nkl = Cij.dim().n();
        for(int kl=0; klsum(er12_ab_vec,nab,0,-1);
    er12_ab_->assign(er12_ab_vec);
    emp2r12_ab_->assign(emp2_ab);
    emp2r12_ab_->accumulate(er12_ab_);
    delete[] er12_ab_vec;
  }
  if (debug_ > 0)
    print_scmat_norms(Cab_,"Alpha-beta R12 amplitudes");

  evaluated_ = true;
  
  return;
}

static void print_psi_values(std::ostream& fout, const SCVector3& r1, const SCVector3& r2, double phi_0, double phi_1_mp2, double phi_1_r12)
{
  fout << scprintf("%9.5lf %9.5lf %9.5lf %9.5lf %9.5lf %9.5lf %12.8lf %12.8lf %12.8lf",
                   r1.x(),r1.y(),r1.z(),r2.x(),r2.y(),r2.z(),phi_0,phi_1_mp2,phi_1_r12) << endl;
}

double
MP2R12Energy::compute_pair_function_aa(int ij, const SCVector3& r1, const SCVector3& r2)
{
  Ref Amps = r12eval_->amps();
  RefSCMatrix T2aa = Amps->T2_aa();
  RefSCMatrix Rvv_aa = Amps->Rvv_aa();
  RefSCMatrix Roo_aa = Amps->Roo_aa();
  RefSCMatrix Rvo_aa = Amps->Rvo_aa();
  RefSCMatrix Rxo_aa = Amps->Rxo_aa();

  Ref localkit = new LocalSCMatrixKit;
  RefSCMatrix Caa = localkit->matrix(Caa_.rowdim(),Caa_.coldim());
  double* caa = new double[Caa_.rowdim().n()*Caa_.coldim().n()];
  Caa_.convert(caa);
  Caa.assign(caa);
  delete[] caa;
  RefSCMatrix Cvv = Caa * Rvv_aa;
  RefSCMatrix Coo = Caa * Roo_aa;
  RefSCMatrix Cov = Caa * Rvo_aa;
  RefSCMatrix Cox = Caa * Rxo_aa;

  Ref r12info = r12eval_->r12info();
  Ref act_vir_space = r12info->act_vir_space();
  Ref act_occ_space = r12info->act_occ_space();
  Ref occ_space = r12info->occ_space();
  Ref ribs_space = r12info->ribs_space();

  RefSCVector phi_aa = compute_2body_values_(true,act_occ_space,act_occ_space,r1,r2);
  RefSCVector phi_vv = compute_2body_values_(true,act_vir_space,act_vir_space,r1,r2);
  RefSCVector phi_oo = compute_2body_values_(true,occ_space,occ_space,r1,r2);
  RefSCVector phi_ov = compute_2body_values_(true,occ_space,act_vir_space,r1,r2);
  RefSCVector phi_ox = compute_2body_values_(true,occ_space,ribs_space,r1,r2);

  double phi_t2 = T2aa.get_row(ij).dot(phi_vv);

  SCVector3 r12 = r1 - r2;
  const double dist12 = r12.norm();
  double phi_r12;
  phi_r12 = 0.5 * Caa.get_row(ij).dot(phi_aa) * dist12;
  phi_r12 -= 0.5 * Cvv.get_row(ij).dot(phi_vv);
  phi_r12 -= 0.5 * Coo.get_row(ij).dot(phi_oo);
  phi_r12 -= 1.0 * Cov.get_row(ij).dot(phi_ov);
  phi_r12 -= 1.0 * Cox.get_row(ij).dot(phi_ox);

  print_psi_values(ExEnv::out0(),r1,r2,phi_aa.get_element(ij),phi_t2,phi_r12);

  return phi_t2 + phi_r12;
}

void
MP2R12Energy::compute_pair_function_aa(int ij, const Ref& tbgrid)
{
  Ref Amps = r12eval_->amps();
  RefSCMatrix T2aa = Amps->T2_aa();
  RefSCMatrix Rvv_aa = Amps->Rvv_aa();
  RefSCMatrix Roo_aa = Amps->Roo_aa();
  RefSCMatrix Rvo_aa = Amps->Rvo_aa();
  RefSCMatrix Rxo_aa = Amps->Rxo_aa();

  Ref localkit = new LocalSCMatrixKit;
  RefSCMatrix Caa = localkit->matrix(Caa_.rowdim(),Caa_.coldim());
  double* caa = new double[Caa_.rowdim().n()*Caa_.coldim().n()];
  Caa_.convert(caa);
  Caa.assign(caa);
  delete[] caa;
  RefSCMatrix Cvv = Caa * Rvv_aa;
  RefSCMatrix Coo = Caa * Roo_aa;
  RefSCMatrix Cov = Caa * Rvo_aa;
  RefSCMatrix Cox = Caa * Rxo_aa;

  Ref r12info = r12eval_->r12info();
  Ref act_vir_space = r12info->act_vir_space();
  Ref act_occ_space = r12info->act_occ_space();
  Ref occ_space = r12info->occ_space();
  Ref ribs_space = r12info->ribs_space();

  const int nelem = tbgrid->nelem();
  std::stringstream output_file_name;
  output_file_name << tbgrid->name() << ".ab.pair"
                   << ij << ".txt";
  ofstream ofile(output_file_name.str().c_str());

  for(int i=0; ixyz1(i),tbgrid->xyz2(i));
    RefSCVector phi_vv = compute_2body_values_(true,act_vir_space,act_vir_space,tbgrid->xyz1(i),tbgrid->xyz2(i));
    RefSCVector phi_oo = compute_2body_values_(true,occ_space,occ_space,tbgrid->xyz1(i),tbgrid->xyz2(i));
    RefSCVector phi_ov = compute_2body_values_(true,occ_space,act_vir_space,tbgrid->xyz1(i),tbgrid->xyz2(i));
    RefSCVector phi_ox = compute_2body_values_(true,occ_space,ribs_space,tbgrid->xyz1(i),tbgrid->xyz2(i));

    double phi_t2 = T2aa.get_row(ij).dot(phi_vv);

    SCVector3 r12 = tbgrid->xyz1(i) - tbgrid->xyz2(i);
    const double dist12 = r12.norm();
    double phi_r12;
    phi_r12 = 0.5 * Caa.get_row(ij).dot(phi_aa) * dist12;
    phi_r12 -= 0.5 * Cvv.get_row(ij).dot(phi_vv);
    phi_r12 -= 0.5 * Coo.get_row(ij).dot(phi_oo);
    phi_r12 -= 1.0 * Cov.get_row(ij).dot(phi_ov);
    phi_r12 -= 1.0 * Cox.get_row(ij).dot(phi_ox);

    print_psi_values(ofile,tbgrid->xyz1(i),tbgrid->xyz2(i),phi_aa.get_element(ij),phi_t2,phi_r12);
  }
}

double
MP2R12Energy::compute_pair_function_ab(int ij, const SCVector3& r1, const SCVector3& r2)
{
  Ref Amps = r12eval_->amps();
  RefSCMatrix T2ab = Amps->T2_ab();
  RefSCMatrix Rvv_ab = Amps->Rvv_ab();
  RefSCMatrix Roo_ab = Amps->Roo_ab();
  RefSCMatrix Rvo_ab = Amps->Rvo_ab();
  RefSCMatrix Rxo_ab = Amps->Rxo_ab();

  Ref localkit = new LocalSCMatrixKit;
  RefSCMatrix Cab = localkit->matrix(Cab_.rowdim(),Cab_.coldim());
  double* cab = new double[Cab_.rowdim().n()*Cab_.coldim().n()];
  Cab_.convert(cab);
  Cab.assign(cab);
  delete[] cab;
  RefSCMatrix Cvv = Cab * Rvv_ab;
  RefSCMatrix Coo = Cab * Roo_ab;
  RefSCMatrix Cov = Cab * Rvo_ab;
  RefSCMatrix Cox = Cab * Rxo_ab;

  Ref r12info = r12eval_->r12info();
  Ref act_vir_space = r12info->act_vir_space();
  Ref act_occ_space = r12info->act_occ_space();
  Ref occ_space = r12info->occ_space();
  Ref ribs_space = r12info->ribs_space();

  RefSCVector phi_aa = compute_2body_values_(false,act_occ_space,act_occ_space,r1,r2);
  RefSCVector phi_vv = compute_2body_values_(false,act_vir_space,act_vir_space,r1,r2);
  RefSCVector phi_oo = compute_2body_values_(false,occ_space,occ_space,r1,r2);
  RefSCVector phi_ov = compute_2body_values_(false,occ_space,act_vir_space,r1,r2);
  RefSCVector phi_ox = compute_2body_values_(false,occ_space,ribs_space,r1,r2);

  double phi_t2 = T2ab.get_row(ij).dot(phi_vv);

  SCVector3 r12 = r1 - r2;
  const double dist12 = r12.norm();
  double phi_r12;
  phi_r12 = 0.5*Cab.get_row(ij).dot(phi_aa) * dist12;
  phi_r12 -= 0.5 * Cvv.get_row(ij).dot(phi_vv);
  phi_r12 -= 0.5 * Coo.get_row(ij).dot(phi_oo);
  phi_r12 -= 1.0 * Cov.get_row(ij).dot(phi_ov);
  phi_r12 -= 1.0 * Cox.get_row(ij).dot(phi_ox);

  print_psi_values(ExEnv::out0(),r1,r2,phi_aa.get_element(ij),phi_t2,phi_r12);

  return phi_t2 + phi_r12;
}

void
MP2R12Energy::compute_pair_function_ab(int ij, const Ref& tbgrid)
{
  Ref Amps = r12eval_->amps();
  RefSCMatrix T2ab = Amps->T2_ab();
  RefSCMatrix Rvv_ab = Amps->Rvv_ab();
  RefSCMatrix Roo_ab = Amps->Roo_ab();
  RefSCMatrix Rvo_ab = Amps->Rvo_ab();
  RefSCMatrix Rxo_ab = Amps->Rxo_ab();

  Ref localkit = new LocalSCMatrixKit;
  RefSCMatrix Cab = localkit->matrix(Cab_.rowdim(),Cab_.coldim());
  double* cab = new double[Cab_.rowdim().n()*Cab_.coldim().n()];
  Cab_.convert(cab);
  Cab.assign(cab);
  delete[] cab;
  RefSCMatrix Cvv = Cab * Rvv_ab;
  RefSCMatrix Coo = Cab * Roo_ab;
  RefSCMatrix Cov = Cab * Rvo_ab;
  RefSCMatrix Cox = Cab * Rxo_ab;

  Ref r12info = r12eval_->r12info();
  Ref act_vir_space = r12info->act_vir_space();
  Ref act_occ_space = r12info->act_occ_space();
  Ref occ_space = r12info->occ_space();
  Ref ribs_space = r12info->ribs_space();

  const int nelem = tbgrid->nelem();
  std::stringstream output_file_name;
  output_file_name << tbgrid->name() << ".ab.pair"
                   << ij << ".txt";
  ofstream ofile(output_file_name.str().c_str());

  for(int i=0; ixyz1(i),tbgrid->xyz2(i));
    RefSCVector phi_vv = compute_2body_values_(false,act_vir_space,act_vir_space,tbgrid->xyz1(i),tbgrid->xyz2(i));
    RefSCVector phi_oo = compute_2body_values_(false,occ_space,occ_space,tbgrid->xyz1(i),tbgrid->xyz2(i));
    RefSCVector phi_ov = compute_2body_values_(false,occ_space,act_vir_space,tbgrid->xyz1(i),tbgrid->xyz2(i));
    RefSCVector phi_ox = compute_2body_values_(false,occ_space,ribs_space,tbgrid->xyz1(i),tbgrid->xyz2(i));
    
    double phi_t2 = T2ab.get_row(ij).dot(phi_vv);
    
    SCVector3 r12 = tbgrid->xyz1(i) - tbgrid->xyz2(i);
    const double dist12 = r12.norm();
    double phi_r12;
    phi_r12 = 0.5*Cab.get_row(ij).dot(phi_aa) * dist12;
    phi_r12 -= 0.5 * Cvv.get_row(ij).dot(phi_vv);
    phi_r12 -= 0.5 * Coo.get_row(ij).dot(phi_oo);
    phi_r12 -= 1.0 * Cov.get_row(ij).dot(phi_ov);
    phi_r12 -= 1.0 * Cox.get_row(ij).dot(phi_ox);

    print_psi_values(ofile,tbgrid->xyz1(i),tbgrid->xyz2(i),phi_aa.get_element(ij),phi_t2,phi_r12);
  }
}

RefSCVector
MP2R12Energy::compute_2body_values_(bool equiv, const Ref& space1, const Ref& space2,
                                    const SCVector3& r1, const SCVector3& r2) const
{
  const Ref ints = r12eval_->r12info()->integral();
  const Ref bs1 = space1->basis();
  const Ref bs2 = space2->basis();
  ints->set_basis(bs1,bs2);
  GaussianBasisSet::ValueData* vdata1 = new GaussianBasisSet::ValueData(bs1,ints);
  GaussianBasisSet::ValueData* vdata2 = new GaussianBasisSet::ValueData(bs2,ints);

  const bool space1_eq_space2 = (space1 == space2);
  const int nbasis1 = bs1->nbasis();
  const int nbasis2 = bs2->nbasis();
  const int rank1 = space1->rank();
  const int rank2 = space2->rank();

  const int npair = (space1_eq_space2 && equiv) ? rank1*(rank1-1)/2 : rank1*rank2;
  RefSCDimension pairdim = new SCDimension(npair);

  double* values11 = new double[nbasis1];
  double* values12 = new double[nbasis1];
  double* values21 = new double[nbasis2];
  double* values22 = new double[nbasis2];

  bs1->values(r1,vdata1,values11);
  bs1->values(r2,vdata1,values12);
  bs2->values(r1,vdata2,values21);
  bs2->values(r2,vdata2,values22);

  RefSCMatrix ao2mo_1 = space1->coefs().t();
  RefSCMatrix ao2mo_2 = space2->coefs().t();

  Ref kit = ao2mo_1.kit();
  RefSCVector vals11 = kit->vector(ao2mo_1.coldim());
  RefSCVector vals12 = kit->vector(ao2mo_1.coldim());
  RefSCVector vals21 = kit->vector(ao2mo_2.coldim());
  RefSCVector vals22 = kit->vector(ao2mo_2.coldim());
  vals11.assign(values11);
  vals12.assign(values12);
  vals21.assign(values21);
  vals22.assign(values22);
  delete[] values11;
  delete[] values12;
  delete[] values21;
  delete[] values22;

  RefSCVector movals11 = ao2mo_1 * vals11;
  RefSCVector movals12 = ao2mo_1 * vals12;
  RefSCVector movals21 = ao2mo_2 * vals21;
  RefSCVector movals22 = ao2mo_2 * vals22;

  kit = new LocalSCMatrixKit;
  RefSCVector vals = kit->vector(pairdim);
  
  MOPairIterFactory PIFactory;
  Ref ij_iter = PIFactory.mopairiter(space1,space2);
  for(ij_iter->start();int(*ij_iter.pointer());ij_iter->next()) {
    const int i = ij_iter->i();
    const int j = ij_iter->j();
    const int ij_aa = ij_iter->ij_aa();
    const int ij_ab = ij_iter->ij_ab();
    const int ij_ba = ij_iter->ij_ba();

    if (equiv) {
      if (ij_aa != -1) {
        const double value = movals11.get_element(i) * movals22.get_element(j) -
          movals12.get_element(i) * movals21.get_element(j);
        vals.set_element(ij_aa,value);
      }
    }
    else {
      const double value = movals11.get_element(i) * movals22.get_element(j);
      vals.set_element(ij_ab,value);
      if (space1_eq_space2 && ij_ab != ij_ba) {
        const double value = movals11.get_element(j) * movals22.get_element(i);
        vals.set_element(ij_ba,value);
      }
    }
        
  }

  vdata1->~ValueData();
  vdata2->~ValueData();

  return vals;
}

void MP2R12Energy::print(std::ostream& so) const
{
} 

void MP2R12Energy::print_pair_energies(bool spinadapted, std::ostream& so)
{
  compute();
  
  char* SA_str;
  switch (stdapprox_) {
    case LinearR12::StdApprox_A:
      SA_str = strdup("A");
      break;

    case LinearR12::StdApprox_Ap:
      SA_str = strdup("A'");
      break;

    case LinearR12::StdApprox_B:
      SA_str = strdup("B");
      break;

    default:
      throw std::runtime_error("MP2R12Energy::print_pair_energies -- stdapprox_ is not valid");
  }

  Ref r12info = r12eval_->r12info();
  int nocc_act = r12info->nocc_act();
  double escf = r12info->ref()->energy();

  double emp2tot_aa = 0.0;
  double emp2tot_ab = 0.0;
  double er12tot_aa = 0.0;
  double er12tot_ab = 0.0;
  double emp2tot_0 = 0.0;
  double emp2tot_1 = 0.0;
  double er12tot_0 = 0.0;
  double er12tot_1 = 0.0;

  RefSCVector emp2_aa = r12eval_->emp2_aa();
  RefSCVector emp2_ab = r12eval_->emp2_ab();

  /*---------------------------------------
    Spin-adapt pair energies, if necessary
   ---------------------------------------*/
  if (!spinadapted) {

    so << endl << indent << "Alpha-alpha MBPT2-R12/" << SA_str << " pair energies:" << endl;
    so << indent << scprintf("    i       j        mp2(ij)        r12(ij)      mp2-r12(ij)") << endl;
    so << indent << scprintf("  -----   -----   ------------   ------------   ------------") << endl;
    for(int i=0,ij=0;iget_element(ij),
                                 er12_aa_->get_element(ij),
                                 emp2r12_aa_->get_element(ij)) << endl;
      }
      
    so << endl << indent << "Alpha-beta MBPT2-R12/" << SA_str << " pair energies:" << endl;
    so << indent << scprintf("    i       j        mp2(ij)        r12(ij)      mp2-r12(ij)") << endl;
    so << indent << scprintf("  -----   -----   ------------   ------------   ------------") << endl;
    for(int i=0,ij=0;iget_element(ij),
                                 er12_ab_->get_element(ij),
                                 emp2r12_ab_->get_element(ij)) << endl;
      }

  }
  else {

    Ref localkit = er12_aa_.kit();
    RefSCVector emp2r12_0 = localkit->vector(r12eval_->dim_oo_s());
    RefSCVector emp2r12_1 = localkit->vector(r12eval_->dim_oo_t());
    RefSCVector emp2_0 = localkit->vector(r12eval_->dim_oo_s());
    RefSCVector emp2_1 = localkit->vector(r12eval_->dim_oo_t());
    RefSCVector er12_0 = localkit->vector(r12eval_->dim_oo_s());
    RefSCVector er12_1 = localkit->vector(r12eval_->dim_oo_t());

    // Triplet pairs are easy
    emp2r12_1->assign(emp2r12_aa_);
    emp2r12_1->scale(1.5);
    emp2_1->assign(emp2_aa);
    emp2_1->scale(1.5);
    er12_1->assign(er12_aa_);
    er12_1->scale(1.5);

    // Singlet pairs are a bit trickier
    int ij_s = 0;
    for(int i=0; iget_element(ij_ab);
        if (i != j)
          eaa = emp2r12_aa_->get_element(ij_aa);
        else
          eaa = 0.0;
        e_s = (i != j ? 2.0 : 1.0) * eab - 0.5 * eaa;
        emp2r12_0->set_element(ij_s,e_s);

        eab = emp2_ab->get_element(ij_ab);
        if (i != j)
          eaa = emp2_aa->get_element(ij_aa);
        else
          eaa = 0.0;
        e_s = (i != j ? 2.0 : 1.0) * eab - 0.5 * eaa;
        emp2_0->set_element(ij_s,e_s);

        eab = er12_ab_->get_element(ij_ab);
        if (i != j)
          eaa = er12_aa_->get_element(ij_aa);
        else
          eaa = 0.0;
        e_s = (i != j ? 2.0 : 1.0) * eab - 0.5 * eaa;
        er12_0->set_element(ij_s,e_s);
      }

    // compute total singlet and triplet energies
    RefSCVector unit_0 = localkit->vector(r12eval_->dim_oo_s());
    RefSCVector unit_1 = localkit->vector(r12eval_->dim_oo_t());
    unit_0->assign(1.0);
    unit_1->assign(1.0);
    emp2tot_0 = emp2_0.dot(unit_0);
    emp2tot_1 = emp2_1.dot(unit_1);
    er12tot_0 = er12_0.dot(unit_0);
    er12tot_1 = er12_1.dot(unit_1);

    so << endl << indent << "Singlet MBPT2-R12/" << SA_str << " pair energies:" << endl;
    so << indent << scprintf("    i       j        mp2(ij)        r12(ij)      mp2-r12(ij)") << endl;
    so << indent << scprintf("  -----   -----   ------------   ------------   ------------") << endl;
    for(int i=0,ij=0;iget_element(ij),
                                 er12_0->get_element(ij),
                                 emp2r12_0->get_element(ij)) << endl;
      }
      
    so << endl << indent << "Triplet MBPT2-R12/" << SA_str << " pair energies:" << endl;
    so << indent << scprintf("    i       j        mp2(ij)        r12(ij)      mp2-r12(ij)") << endl;
    so << indent << scprintf("  -----   -----   ------------   ------------   ------------") << endl;
    for(int i=0,ij=0;iget_element(ij),
                                 er12_1->get_element(ij),
                                 emp2r12_1->get_element(ij)) << endl;
      }

  }


  double mp2_corr_energy_ = emp2tot_aa_() + emp2tot_ab_();
  double r12_corr_energy_ = er12tot_aa_() + er12tot_ab_();
  
  ///////////////////////////////////////////////////////////////
  // The computation of the MP2 energy is now complete on each
  // node;
  ///////////////////////////////////////////////////////////////

  if (spinadapted) {
    so <
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma interface
#endif

#ifndef _chemistry_qc_mbptr12_mp2r12energy_h
#define _chemistry_qc_mbptr12_mp2r12energy_h

#include 
#include 
//#include 
#include 
#include 

namespace sc {

  /** Class MP2R12Energy is the object that computes and maintains MP2-R12 energies */

class MP2R12Energy : virtual public SavableState {

  Ref r12eval_;
  LinearR12::StandardApproximation stdapprox_;
  bool ebc_;
  int debug_;
  bool evaluated_;
  
  RefSCVector er12_aa_, er12_ab_, emp2r12_aa_, emp2r12_ab_;
  // The coefficients are stored ij by kl, where kl is the r12-multiplied pair
  RefSCMatrix Caa_, Cab_;

  double emp2tot_aa_() const;
  double emp2tot_ab_() const;
  double er12tot_aa_();
  double er12tot_ab_();

  // Initialize SCVectors and SCMatrices
  void init_();

  // Computes values of all 2-body products from
  // space1 and space2 if electron 1 is at r1 and
  // electron 2 is at r2. equiv specifies whether electrons
  // are equivalent (same spin) or not
  RefSCVector compute_2body_values_(bool equiv, const Ref& space1, const Ref& space2,
                                    const SCVector3& r1, const SCVector3& r2) const;

public:

  MP2R12Energy(StateIn&);
  MP2R12Energy(Ref& r12eval, LinearR12::StandardApproximation stdapp, int debug);
  ~MP2R12Energy();

  void save_data_state(StateOut&);
  void obsolete();
  void print(std::ostream&o=ExEnv::out0()) const;
  void print_pair_energies(bool spinadapted, std::ostream&so=ExEnv::out0());

  Ref r12eval() const;
  LinearR12::StandardApproximation stdapp() const;
  /** Returns whether Generalized Brillouin Condition (GBC) was used in evaluation of
      the MP2-R12 intermediates */
  bool gbc() const;
  /** Returns whether Extended Brillouin Condition (EBC) was used in evaluation of
      the MP2-R12 intermediates and the MP2-R12 energy */
  bool ebc() const;
  void set_debug(int debug);
  int get_debug() const;
  
  RefSCDimension dim_aa() const;
  RefSCDimension dim_ab() const;
  RefSCDimension dim_s() const;
  RefSCDimension dim_t() const;

  /// Computes the first-order R12 wave function and MP2-R12 energy
  void compute();
  /** Computes the value of the alpha-alpha pair function ij
      when electrons 1 and 2 reside at r1 and r2 */
  double compute_pair_function_aa(int ij, const SCVector3& r1, const SCVector3& r2);
  /** Computes the value of the alpha-beta pair function ij
      when electrons 1 and 2 reside at r1 and r2 */
  double compute_pair_function_ab(int ij, const SCVector3& r1, const SCVector3& r2);
  /** Computes values of the alpha-alpha pair function ij on tbgrid */
  void compute_pair_function_aa(int ij, const Ref& tbgrid);
  /** Computes values of the alpha-beta pair function ij on tbgrid */
  void compute_pair_function_ab(int ij, const Ref& tbgrid);

  /// Returns the vector of MP2 alpha-alpha pair energies
  RefSCVector emp2_aa() const;
  /// Returns the vector of MP2 alpha-beta pair energies
  RefSCVector emp2_ab() const;
  /// Returns the vector of R12 corrections to MP2-R12 alpha-alpha pair energies
  RefSCVector er12_aa() const;
  /// Returns the vector of R12 correction to MP2-R12 alpha-beta pair energies
  RefSCVector er12_ab() const;
  /// Returns the vector of MP2-R12 alpha-alpha pair energies
  RefSCVector emp2r12_aa() const;
  /// Returns the vector of MP2-R12 alpha-beta pair energies
  RefSCVector emp2r12_ab() const;
  /// Returns total MP2-R12 correlation energy
  double energy();

  /** Returns the matrix of amplitudes of
      alpha-alpha r12-multiplied occupied orbital pairs in the first-order
      pair function
  */
  RefSCMatrix C_aa();
  /** Returns the matrix of amplitudes of
      alpha-beta r12-multiplied occupied orbital pairs in the first-order
      pair function
  */
  RefSCMatrix C_ab();
  /** Returns the matrix of amplitudes of
      alpha-alpha virtuals orbital pairs in the first-order
      pair function
  */
  RefSCMatrix T2_aa();
  /** Returns the matrix of amplitudes of
      alpha-beta virtuals orbital pairs in the first-order
      pair function
  */
  RefSCMatrix T2_ab();

};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:


�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/multipole_ints.cc�������������������������������������������0000644�0013352�0000144�00000016254�10273737747�022677� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// multipole_ints.cc
//
// Copyright (C) 2003 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

void
R12IntEvalInfo::compute_multipole_ints(const Ref& space1, const Ref& space2,
                                       RefSCMatrix& MX, RefSCMatrix& MY, RefSCMatrix& MZ,
				       RefSCMatrix& MXX, RefSCMatrix& MYY, RefSCMatrix& MZZ)
{
  if (!space1->integral()->equiv(space2->integral()))
    throw ProgrammingError("two MOIndexSpaces use incompatible Integral factories");
  const Ref bs1 = space1->basis();
  const Ref bs2 = space2->basis();
  const bool bs1_eq_bs2 = (bs1 == bs2);
  int nshell1 = bs1->nshell();
  int nshell2 = bs2->nshell();

  RefSCMatrix vec1t = space1->coefs().t();
  RefSCMatrix vec2 = space2->coefs();

  Ref localints = space1->integral()->clone();
  localints->set_basis(bs1,bs2);

  Ref m1_ints = localints->dipole(0);
  Ref m2_ints = localints->quadrupole(0);

  // form AO moment matrices
  RefSCDimension aodim1 = vec1t.coldim();
  RefSCDimension aodim2 = vec2.rowdim();
  Ref aokit = bs1->so_matrixkit();
  RefSCMatrix mx(aodim1, aodim2, aokit);
  RefSCMatrix my(aodim1, aodim2, aokit);
  RefSCMatrix mz(aodim1, aodim2, aokit);
  RefSCMatrix mxx(aodim1, aodim2, aokit);
  RefSCMatrix myy(aodim1, aodim2, aokit);
  RefSCMatrix mzz(aodim1, aodim2, aokit);
  mx.assign(0.0);
  my.assign(0.0);
  mz.assign(0.0);
  mxx.assign(0.0);
  myy.assign(0.0);
  mzz.assign(0.0);
  
  for(int sh1=0; sh1shell_to_function(sh1);
    int nbf1 = bs1->shell(sh1).nfunction();

    int sh2max;
    if (bs1_eq_bs2)
      sh2max = sh1;
    else
      sh2max = nshell2-1;
    
    for(int sh2=0; sh2<=sh2max; sh2++) {
      int bf2_offset = bs2->shell_to_function(sh2);
      int nbf2 = bs2->shell(sh2).nfunction();
      
      m1_ints->compute_shell(sh1,sh2);
      const double *m1intsptr = m1_ints->buffer();

      m2_ints->compute_shell(sh1,sh2);
      const double *m2intsptr = m2_ints->buffer();

      int bf1_index = bf1_offset;
      for(int bf1=0; bf1nbasis();
    
    for(int bf1=0; bf1 1) {
  //  MX.print("mu(X)");
  //  MY.print("mu(Y)");
  //  MZ.print("mu(Z)");
  //  MXX.print("mu(XX)");
  //  MYY.print("mu(YY)");
  //  MZZ.print("mu(ZZ)");
  //}
}


void
R12IntEvalInfo::compute_overlap_ints(const Ref& space1, const Ref& space2,
                                     RefSCMatrix& S)
{
  if (!space1->integral()->equiv(space2->integral()))
    throw ProgrammingError("two MOIndexSpaces use incompatible Integral factories");
  const Ref bs1 = space1->basis();
  const Ref bs2 = space2->basis();
  const bool bs1_eq_bs2 = (bs1 == bs2);
  int nshell1 = bs1->nshell();
  int nshell2 = bs2->nshell();

  RefSCMatrix vec1t = space1->coefs().t();
  RefSCMatrix vec2 = space2->coefs();

  Ref localints = space1->integral()->clone();
  localints->set_basis(bs1,bs2);

  Ref ov_ints = localints->overlap();

  // form AO moment matrices
  RefSCDimension aodim1 = vec1t.coldim();
  RefSCDimension aodim2 = vec2.rowdim();
  Ref aokit = bs1->so_matrixkit();
  RefSCMatrix s(aodim1, aodim2, aokit);
  s.assign(0.0);

  for(int sh1=0; sh1shell_to_function(sh1);
    int nbf1 = bs1->shell(sh1).nfunction();

    int sh2max;
    if (bs1_eq_bs2)
      sh2max = sh1;
    else
      sh2max = nshell2-1;

    for(int sh2=0; sh2<=sh2max; sh2++) {
      int bf2_offset = bs2->shell_to_function(sh2);
      int nbf2 = bs2->shell(sh2).nfunction();

      ov_ints->compute_shell(sh1,sh2);
      const double *ovintsptr = ov_ints->buffer();

      int bf1_index = bf1_offset;
      for(int bf1=0; bf1nbasis();

    for(int bf1=0; bf1 1) {
    //  S.print("Overlap");
    //}
}

///////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/pairiter.cc�������������������������������������������������0000644�0013352�0000144�00000006251�10111424014�021406� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// pairiter.cc
//
// Copyright (C) 2004 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#include 

using namespace std;
using namespace sc;

inline int max(int a,int b) { return (a > b) ? a : b;}

MOPairIter::MOPairIter(const Ref& space_i, const Ref& space_j)
{
  i_eq_j_ = (space_i == space_j);
  ni_ = space_i->rank();
  nj_ = space_j->rank();
  
  i_ = -1;
  j_ = -1;
}

MOPairIter::~MOPairIter()
{
}

SpatialMOPairIter_eq::SpatialMOPairIter_eq(const Ref& space) :
  SpatialMOPairIter(space,space)
{
  nij_ = ni_*(ni_+1)/2;
  ij_ = 0;

  nij_aa_ = ni_*(ni_-1)/2;
  ij_aa_ = -1;
  nij_ab_ = ni_*nj_;
  ij_ab_ = 0;
  ij_ab_ = 0;
}

SpatialMOPairIter_eq::~SpatialMOPairIter_eq()
{
}

SpatialMOPairIter_neq::SpatialMOPairIter_neq(const Ref& space1, const Ref& space2) :
SpatialMOPairIter(space1,space2)
{
  if (space1 == space2)
    throw std::runtime_error("SpatialMOPairIter_neq::SpatialMOPairIter_neq() -- space1 == space2");
  nij_ = ni_*nj_;
  ij_ = 0;
  IJ_ = 0;
}

SpatialMOPairIter_neq::~SpatialMOPairIter_neq()
{
}


Ref
MOPairIterFactory::mopairiter(const Ref& space1, const Ref& space2)
{
  if (space1 == space2)
    return new SpatialMOPairIter_eq(space1);
  else
    return new SpatialMOPairIter_neq(space1, space2);
}

RefSCDimension
MOPairIterFactory::scdim_aa(const Ref& space1, const Ref& space2)
{
  if (space1 != space2)
    return scdim_ab(space1,space2);
  else {
    const int n = space1->rank();
    const int npair_aa = n*(n-1)/2;
    std::string name = "Alpha-alpha pair (" + space1->name() + "," + space1->name() + ")";
    return new SCDimension(npair_aa,name.c_str());
  }
}

RefSCDimension
MOPairIterFactory::scdim_ab(const Ref& space1, const Ref& space2)
{
  Ref piter = mopairiter(space1,space2);
  int npair_ab = space1->rank() * space2->rank();
  std::string name = "Alpha-beta pair (" + space1->name() + "," + space2->name() + ")";
  return new SCDimension(npair_ab,name.c_str());
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/pairiter.h��������������������������������������������������0000644�0013352�0000144�00000017547�10252617620�021277� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// pairiter.h
//
// Copyright (C) 2004 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_mbptr12_pairiter_h
#define _chemistry_qc_mbptr12_pairiter_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 

namespace sc {

/** MOPairIter gives the ordering of orbital pairs */
class MOPairIter : public RefCount {

  protected:
    bool i_eq_j_;
    int ni_;
    int nj_;
    int i_;
    int j_;
    int nij_;
    int ij_;

  public:
    /// Initialize an iterator for the given MO spaces.
    MOPairIter(const Ref& space_i, const Ref& space_j);
    virtual ~MOPairIter();

    /// Start the iteration.
    virtual void start(const int first_ij =0) =0;
    /// Move to the next pair.
    virtual void next() =0;
    /// Returns nonzero if the iterator currently hold valid data.
    virtual operator int() const =0;

    /// Returns the number of functions in space i.
    int ni() const { return ni_; }
    /// Returns the number of functions in space j.
    int nj() const { return nj_; }
    /// Returns index i.
    int i() const { return i_; }
    /// Returns index j.
    int j() const { return j_; }
    /// Returns the number of pair combinations for this iterator
    int nij() const { return nij_; }
    /// Returns the current iteration
    int ij() const { return ij_; }
};


/** SpatialMOPairIter gives the ordering of pairs of spatial orbitals.
    Different spin cases appear. */
class SpatialMOPairIter : public MOPairIter {

public:
  /// Initialize a spatial pair iterator for the given MO spaces.
  SpatialMOPairIter(const Ref& space_i, const Ref& space_j) :
    MOPairIter(space_i,space_j) {};
  ~SpatialMOPairIter() {};

  /// Returns the number of functions in alpha-alpha space.
  virtual int nij_aa() const =0;
  /// Returns the number of functions in alpha-beta space.
  virtual int nij_ab() const =0;
  /** Returns compound index ij for alpha-alpha case. If the combintaion is
      not allowed then return -1 */
  virtual int ij_aa() const =0;
  /// Returns compound index ij for alpha-beta case
  virtual int ij_ab() const =0;
  /// Returns compound index ij for beta-alpha case
  virtual int ij_ba() const =0;
};

/** SpatialMOPairIter_eq gives the ordering of same-spin and different-spin orbital pairs
    if both orbitals of the pairs are from the same space.
    It iterates over all i >= j combinations (total of (ni_+1)*(ni_+2)/2 pairs). */
class SpatialMOPairIter_eq : public SpatialMOPairIter {

  int nij_aa_;
  int nij_ab_;
  int ij_aa_;
  int ij_ab_;
  int ji_ab_;

  void init_ij(const int ij) {

    if (ij<0)
      throw std::runtime_error("SpatialMOPairIter_eq::start() -- argument ij out of range");

    ij_ = 0;
    const int renorm_ij = ij%nij_;

    i_ = (int)floor((sqrt(1.0+8.0*renorm_ij) - 1.0)/2.0);
    const int i_off = i_*(i_+1)/2;
    j_ = renorm_ij - i_off;

    ij_ab_ = i_*nj_ + j_;
    ji_ab_ = j_*ni_ + i_;

    if (i_ != 0) {
      const int i_off = i_*(i_-1)/2;
      ij_aa_ = i_off + j_;
      if (i_ == j_)
        ij_aa_--;
    }
    else {
      ij_aa_ = -1;
    }
  };
  
  void inc_ij() {
    ij_++;
    if (ij_ab_ == nij_ab_-1) {
      i_ = 0;
      j_ = 0;
      ij_ab_ = 0;
      ji_ab_ = 0;
      ij_aa_ = -1;
    }
    else {
      if (i_ == j_) {
        i_++;
        j_ = 0;
        ji_ab_ = i_;
        ij_ab_ = i_*nj_;
        ij_aa_ += (i_ == j_) ? 0 : 1;
      }
      else {
        j_++;
        ji_ab_ += ni_;
        ij_ab_++;
        ij_aa_ += (i_ == j_) ? 0 : 1;
      }
    }
  };

public:
  /// Initialize an iterator for the given MO spaces.
  SpatialMOPairIter_eq(const Ref& space1);
  ~SpatialMOPairIter_eq();

  /// Initialize the iterator assuming that iteration will start with pair ij_offset
  void start(const int ij_offset=0)
  {
    ij_ = 0;
    init_ij(ij_offset);
  };
  
  /// Move to the next pair.
  void next() {
    inc_ij();
  };
  /// Returns nonzero if the iterator currently hold valid data.
  operator int() const { return (nij_ > ij_);};

  /// Returns the number of functions in alpha-alpha space.
  int nij_aa() const { return nij_aa_; }
  /// Returns the number of functions in alpha-beta space.
  int nij_ab() const { return nij_ab_; }
  /** Returns compound index ij for alpha-alpha case. The i == j
      combination doesn't make sense, so ij_aa() will return -1 for such pairs. */
  int ij_aa() const { return (i_ == j_) ? -1 : ij_aa_; }
  /// Returns compound index ij for alpha-beta case
  int ij_ab() const { return ij_ab_; }
  /// Returns compound index ij for beta-alpha case
  int ij_ba() const { return ji_ab_; }
};


/** SpatialMOPairIter_neq gives the ordering of pairs of spatial orbitals from different spaces.
    It iterates over all ij combinations (total of ni_*nj_ pairs). */
class SpatialMOPairIter_neq : public SpatialMOPairIter {

  int IJ_;

  void init_ij(const int ij) {

    if (ij<0)
      throw std::runtime_error("SpatialMOPairIter_neq::start() -- argument ij out of range");

    IJ_ = 0;
    const int renorm_ij = ij%nij_;

    i_ = renorm_ij/nj_;
    j_ = renorm_ij - i_*nj_;

    IJ_ = i_*nj_ + j_;

  };

  void inc_ij() {
    ij_++;
    IJ_++;
    if (IJ_ == nij_) {
      i_ = 0;
      j_ = 0;
      IJ_ = 0;
    }
    else {
      if (j_ == nj_-1) {
        i_++;
        j_ = 0;
      }
      else {
        j_++;
      }
    }
  };

public:
  /// Initialize an iterator for the given MO spaces.
  SpatialMOPairIter_neq(const Ref& space1, const Ref& space2);
  ~SpatialMOPairIter_neq();

  /// Initialize the iterator assuming that iteration will start with pair ij_offset
  void start(const int ij_offset=0)
  {
    ij_ = 0;
    init_ij(ij_offset);
  };

  /// Move to the next pair.
  void next() {
    inc_ij();
  };
  /// Returns nonzero if the iterator currently hold valid data.
  operator int() const { return (nij_ > ij_);};

  /// Returns the number of functions in alpha-alpha space.
  int nij_aa() const { return nij_; }
  /// Returns the number of functions in alpha-beta space.
  int nij_ab() const { return nij_; }
  /// Returns compound index ij for alpha-alpha case
  int ij_aa() const { return IJ_; }
  /// Returns compound index ij for alpha-beta case
  int ij_ab() const { return IJ_; }
  /// Returns compound index ij for beta-alpha case
  int ij_ba() const { return IJ_; }
};


  /** This class produces MOPairIter objects */

class MOPairIterFactory {

public:
  MOPairIterFactory() {}
  ~MOPairIterFactory() {}

  /// Constructs an appropriate MOPairIter object
  Ref mopairiter(const Ref& space1, const Ref& space2);
  /// Constructs an appropriate RefSCDimension object for same-spin pair
  RefSCDimension scdim_aa(const Ref& space1, const Ref& space2);
  /// Constructs an appropriate RefSCDimension object for different-spin pair
  RefSCDimension scdim_ab(const Ref& space1, const Ref& space2);
};

}
  
#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
���������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/print_scmat_norms.h�����������������������������������������0000644�0013352�0000144�00000004352�10263512323�023203� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// print_scmat_norms.h
//
// Copyright (C) 2005 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma interface
#endif

#include 
#include 
#include 
#include 

#ifndef _chemistry_qc_mbptr12_printscmatnorms_h
#define _chemistry_qc_mbptr12_printscmatnorms_h

namespace sc {

  /// Compute and print out neatly various matrix norms of A
  template 
    void print_scmat_norms(const RefSCMat& A, const std::string& label, std::ostream& os = ExEnv::out0())
    {
      Ref maxabs_op(new SCElementMaxAbs);
      A.element_op(maxabs_op);
      const double maxabs = maxabs_op->result();

      Ref onenorm_op(new SCElementKNorm(1.0));
      A.element_op(onenorm_op);
      const double onenorm = onenorm_op->result();

      Ref twonorm_op(new SCElementKNorm(2.0));
      A.element_op(twonorm_op);
      const double twonorm = twonorm_op->result();

      os << indent << "Norms of " << label << endl;
      os << indent << "------------------------" << endl;
      os << indent << "||A||_{\\infty} = " << scprintf("%10.5lf",maxabs) << endl;
      os << indent << "||A||_1        = " << scprintf("%10.5lf",onenorm) << endl;
      os << indent << "||A||_2        = " << scprintf("%10.5lf",twonorm) << endl << endl;
    }


};

#endif

��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/r12_amps.cc�������������������������������������������������0000644�0013352�0000144�00000003640�10111424271�021217� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// r12_amps.cc
//
// Copyright (C) 2004 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#include 

using namespace std;
using namespace sc;

const RefSCMatrix R12Amplitudes::T2_aa() const  {return T2_aa_;};
const RefSCMatrix R12Amplitudes::T2_ab() const  {return T2_ab_;};
const RefSCMatrix R12Amplitudes::Rvv_aa() const {return Rvv_aa_;};
const RefSCMatrix R12Amplitudes::Rvv_ab() const {return Rvv_ab_;};
const RefSCMatrix R12Amplitudes::Roo_aa() const {return Roo_aa_;};
const RefSCMatrix R12Amplitudes::Roo_ab() const {return Roo_ab_;};
const RefSCMatrix R12Amplitudes::Rvo_aa() const {return Rvo_aa_;};
const RefSCMatrix R12Amplitudes::Rvo_ab() const {return Rvo_ab_;};
const RefSCMatrix R12Amplitudes::Rxo_aa() const {return Rxo_aa_;};
const RefSCMatrix R12Amplitudes::Rxo_ab() const {return Rxo_ab_;};




/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/r12_amps.h��������������������������������������������������0000644�0013352�0000144�00000006047�10111424271�021065� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// r12_amps.h
//
// Copyright (C) 2004 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_mbptr12_r12amps_h
#define _chemistry_qc_mbptr12_r12amps_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 

namespace sc {

/** R12Amplitudes gives the amplitudes of some linear-R12-ansatz-related terms in wave function. The first-order wave function
    terms which result from linear R12 terms are:
    Fij(1) = Cklij ( r12 |kl> - 0.5 rabkl |ab> - 0.5 rmnkl |mn> - ramkl |am> - ra'mkl |a'm> )
    where C are optimal first-order coefficients and r are antisymmetrized integrals over r12 operator. Indices a, b are virtual MOs; m,n are occupied MOs;
    i, j, k, l are active occupied MOs, a' is an RI basis index. */

class R12Amplitudes : public RefCount {

  RefSCMatrix T2_aa_, T2_ab_;
  RefSCMatrix Rvv_aa_, Rvv_ab_;
  RefSCMatrix Roo_aa_, Roo_ab_;
  RefSCMatrix Rvo_aa_, Rvo_ab_;
  RefSCMatrix Rxo_aa_, Rxo_ab_;

  public:
    R12Amplitudes(const RefSCMatrix& T2_aa, const RefSCMatrix& T2_ab,
                  const RefSCMatrix& Rvv_aa, const RefSCMatrix& Rvv_ab,
                  const RefSCMatrix& Roo_aa, const RefSCMatrix& Roo_ab,
                  const RefSCMatrix& Rvo_aa, const RefSCMatrix& Rvo_ab,
                  const RefSCMatrix& Rxo_aa, const RefSCMatrix& Rxo_ab)
  {
    T2_aa_ = Rvv_aa;    T2_ab_ = Rvv_ab;
    Rvv_aa_ = Rvv_aa;   Rvv_ab_ = Rvv_ab;
    Roo_aa_ = Roo_aa;   Roo_ab_ = Roo_ab;
    Rvo_aa_ = Rvo_aa;   Rvo_ab_ = Rvo_ab;
    Rxo_aa_ = Rxo_aa;   Rxo_ab_ = Rxo_ab;
  }
    ~R12Amplitudes() {};

    const RefSCMatrix T2_aa() const;
    const RefSCMatrix T2_ab() const;
    const RefSCMatrix Rvv_aa() const;
    const RefSCMatrix Rvv_ab() const;
    const RefSCMatrix Roo_aa() const;
    const RefSCMatrix Roo_ab() const;
    const RefSCMatrix Rvo_aa() const;
    const RefSCMatrix Rvo_ab() const;
    const RefSCMatrix Rxo_aa() const;
    const RefSCMatrix Rxo_ab() const;

};

}
  
#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/r12ia.cc0000644001335200001440000000714310227032002020506 0ustar  cljanssusers//
// r12ia.cc
//
// Copyright (C) 2002 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

/*--------------------------------
  R12IntsAcc
 --------------------------------*/
static ClassDesc R12IntsAcc_cd(
  typeid(R12IntsAcc),"R12IntsAcc",1,"virtual public SavableState",
  0, 0, 0);

R12IntsAcc::R12IntsAcc(int num_te_types, int ni, int nj, int nx, int ny) :
  num_te_types_(num_te_types), ni_(ni), nj_(nj), nx_(nx), ny_(ny)
{
  nxy_ = nx_*ny_;
  blksize_ = nxy_*sizeof(double);
  blocksize_ = blksize_*num_te_types_;
  committed_ = false;
  active_ = false;
  next_orbital_ = 0;
}

R12IntsAcc::R12IntsAcc(StateIn& si) : SavableState(si)
{
  si.get(num_te_types_);
  si.get(ni_);
  si.get(nj_);
  si.get(nx_);
  si.get(ny_);
  int committed; si.get(committed); committed_ = (bool) committed;
  int active; si.get(active); active_ = (bool) active;
  si.get(next_orbital_);

  nxy_ = nx_ * ny_;
  blksize_ = nxy_*sizeof(double);
  blocksize_ = blksize_*num_te_types_;
}

R12IntsAcc::~R12IntsAcc()
{
  deactivate();
}

void R12IntsAcc::save_data_state(StateOut& so)
{
  so.put(num_te_types_);
  so.put(ni_);
  so.put(nj_);
  so.put(nx_);
  so.put(ny_);
  so.put((int)committed_);
  so.put((int)active_);
  so.put(next_orbital_);
}

void
R12IntsAcc::commit()
{
  if (!committed_)
    committed_ = true;
  else
    throw std::runtime_error("R12IntsAcc::commit() -- accumulator has already been committed");
  activate();
}

void
R12IntsAcc::activate()
{
  if (active_)
    throw std::runtime_error("R12IntsAcc::activate() -- accumulator is already active");
  if (is_committed())
    active_ = true;
  else
    throw std::runtime_error("R12IntsAcc::activate() -- accumulator hasn't been committed yet");
}

void
R12IntsAcc::deactivate()
{
  active_ = false;
}

int R12IntsAcc::next_orbital() const
{
  return next_orbital_;
}

void R12IntsAcc::inc_next_orbital(int ni)
{
  next_orbital_ += ni;
}

int
R12IntsAcc::tasks_with_access(vector& twa_map) const
{
  int nproc = ntasks();
  
  // Compute the number of tasks that have full access to the integrals
  // and split the work among them
  int nproc_with_ints = 0;
  for(int proc=0;proc
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_mbptr12_r12ia_h
#define _chemistry_qc_mbptr12_r12ia_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;

namespace sc {

/////////////////////////////////////////////////////////////////
/** R12IntsAcc accumulates transformed (MO) integrals stored as (ijxy)
   where i, j, x, and, y lie in spaces I, J, X, and Y, respectively.
   ijxy is only the storage format, the actual type may be (ix|jy),
   (ij|xy), etc.

   Transformed integrals are usually computed
   using a parallel MO integrals transformation procedure. In general, such
   transformations will require multiple passes through AO integrals. Each pass
   produces a batch of transformed integrals. For example, a batch in direct parallel MP2 energy
   algorithm is a set of integrals {(ix|jy)}
   in which i indices are in a finite subrange of O
   and x, j, and y take any of their allowed values. For example, if batch I contains
   all integrals (ix|jy) with i greater than or equal m but less than n, then batch I+1
   contains integrals (ix|jy) with i greater than n. Integrals in batch 0 have indices
   i greater than or equal to 0.
   
   After each pass the MO integrals are contained in a MemoryGrp object. The object is
   "stored" in accumulator using store_memorygrp(Ref& mem, int ni).
   After all batches have been stored, the content of R12IntsAcc needs to be "committed"
   using commit(). After that blocks of MO integrals can be accessed using
   retrieve_pair_block.
    */

class R12IntsAcc: virtual public SavableState {

    int num_te_types_;  // Number of types of integrals in a block (in R12 theories -- usually 3)

   protected:
    int ni_, nj_;
    int nx_, ny_;
    size_t nxy_;        // nx_ * ny_  - the number of integrals of one type in a block
    size_t blksize_;    // the same in bytes
    size_t blocksize_;  // hence the size of the block of num_te_types of integrals is blksize_ * num_te_types
    
    int next_orbital_;  // The first index of the next batch to be stored
    bool committed_;    // Whether all data has been written out and ready to be read
    bool active_;       // Whether ready to read data

    /// total number of tasks
    virtual int ntasks() const =0;
    /// ID of this task
    virtual int taskid() const =0;
    /// The index of the first orbital in the next integrals batch to be stored
    void inc_next_orbital(int ni);

  public:
    R12IntsAcc(int num_te_types, int ni, int nj, int nx, int ny);
    R12IntsAcc(StateIn&);
    ~R12IntsAcc();
    void save_data_state(StateOut&);

    /// Types of two-body operators that R12IntsAcc understands
    enum tbint_type { eri=0, r12=1, r12t1=2, r12t2=3};
    static const int max_num_te_types_ = 4;

    /// The number of types of integrals that are being handled together
    int num_te_types() const { return num_te_types_; };
    /// Rank of index space i
    int ni() const { return ni_; }
    /// Rank of index space j
    int nj() const { return nj_; }
    /// Rank of index space x
    int nx() const { return nx_; }
    /// Rank of index space y
    int ny() const { return ny_; }
    /// Size of each block of the integrals of one type, in double words
    size_t blocksize() const { return blksize_; };
    /// The index of the first orbital in the next integrals batch to be stored
    int next_orbital() const;

    /** Stores all pair block of integrals held in mem
        in a layout assumed throughout MBPT2_R12.
        Let's suppose the number of tasks is nproc, nj is the number of j indices,
        ni is the number of i indices of integrals held in
        mem at the moment. Then all integrals with a given i and j
        are stored on task (i*nj+j)/nproc and this ij block is
        (i*nj+j)%nproc -th block on this task. Each ij block contains
        num_te_types_ subblocks of integrals. Each subblock of integrals
        has blksize bytes allocated for it. Note that
        blksize may be larger than blksize_ because an ij-block of partially
        transformed integrals may be larger than the block of fully transformed integrals.
      */
    virtual void store_memorygrp(Ref& mem, int ni, const size_t blksize = 0) =0;
    /// All member functions of this class and its children
    /// indices i and j don't include frozen orbitals
    /// Stores an ij pair block of integrals (assumes the block resides locally)
    virtual void store_pair_block(int i, int j, double *ints)=0;
    /// Commit the content of the accumulator for reading
    virtual void commit();
    /// Has the content of the accumulator been commited for reading?
    bool is_committed() { return committed_; }
    /// Call before starting to read content
    virtual void activate();
    /// Call when done reading content
    virtual void deactivate();
    /// Check if can read content
    const bool is_active() { return active_; }
    /// Retrieves an ij pair block of integrals
    virtual double* retrieve_pair_block(int i, int j, tbint_type oper_type) =0;
    /// Releases an ij pair block of integrals (if needed)
    virtual void release_pair_block(int i, int j, tbint_type oper_type) =0;
    /// Is this block stored locally?
    virtual bool is_local(int i, int j) const =0;
    /// Is this block available to this task?
    virtual bool is_avail(int i, int j) const =0;
    /// Does this task have access to all the integrals?
    virtual bool has_access(int proc) const =0;
    /** Returns the total number of tasks with access to integrals.
        If task i has access to the integrals, then twa_map[i] is its index among
        the tasks with access, -1 otherwise. */
    int tasks_with_access(vector& twa_map) const;
    /// Can this specialization be used in restarts?
    virtual bool can_restart() const =0;
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/r12ia_memgrp.cc0000644001335200001440000001416610101520533022062 0ustar  cljanssusers//
// r12ia_memgrp.cc
//
// Copyright (C) 2002 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

///////////////////////////////////////////////////////////////

static ClassDesc R12IntsAcc_MemoryGrp_cd(
  typeid(R12IntsAcc_MemoryGrp),"R12IntsAcc_MemoryGrp",1,"public R12IntsAcc",
  0, 0, create);

R12IntsAcc_MemoryGrp::R12IntsAcc_MemoryGrp(Ref& mem, int num_te_types, int ni, int nj, int nx, int ny) :
  R12IntsAcc(num_te_types, ni, nj, nx, ny), blksize_memgrp_(blksize_)
{
  mem_ = mem;
  
  init();
}

R12IntsAcc_MemoryGrp::R12IntsAcc_MemoryGrp(StateIn& si) : R12IntsAcc(si)
{
  mem_ = MemoryGrp::get_default_memorygrp();
  blksize_memgrp_ = blksize_;
  
  init();
}

R12IntsAcc_MemoryGrp::~R12IntsAcc_MemoryGrp()
{
  for(int i=0;ime() << ": i = " << i << " j = " << j << " oper_type = " << oper_type << endl;
	    throw std::runtime_error("Logic error: R12IntsAcc_MemoryGrp::~ : some nonlocal blocks have not been released!");
	  }
      }
  delete[] pairblk_;
}

void
R12IntsAcc_MemoryGrp::save_data_state(StateOut& so)
{
  R12IntsAcc::save_data_state(so);
}

void
R12IntsAcc_MemoryGrp::init()
{
  nproc_ = mem_->n();

  // Now do some extra work to figure layout of data in MemoryGrp
  // Compute global offsets to each processor's data
  int i,j,ij;
  pairblk_ = new struct PairBlkInfo[ni_*nj_];
  for(i=0,ij=0;ioffset(ij_proc(i,j));
    }
}

void
R12IntsAcc_MemoryGrp::store_memorygrp(Ref& mem, int ni, const size_t blksize)
{
  if (committed_) {
    ExEnv::out0() << "R12IntsAcc_MemoryGrp::store_memorygrp(mem,ni) called after all data has been committed" << endl;
    abort();
  }
  // mem must be the same as mem_
  else if (mem_ != mem) {
    ExEnv::out0() << "R12IntsAcc_MemoryGrp::store_memorygrp(mem,ni) called with invalid argument:" << endl <<
      "mem != R12IntsAcc_MemoryGrp::mem_" << endl;
    abort();
  }
  else if (ni != ni_) {
    ExEnv::out0() << "R12IntsAcc_MemoryGrp::store_memorygrp(mem,ni) called with invalid argument:" << endl <<
      "ni != R12IntsAcc_MemoryGrp::ni_" << endl;
    abort();
  }
  else {
    if (blksize != 0 && blksize != blksize_memgrp_) {
      blksize_memgrp_ = blksize;
      init();
    }
    
    for (int i=0; ilocaldata() +
                                            blksize_memgrp_*num_te_types()*local_ij_index);
	  store_pair_block(i,j,integral_ij_offset);
	}
  }

  inc_next_orbital(ni);
}

void
R12IntsAcc_MemoryGrp::store_pair_block(int i, int j, double *ints)
{
  // For now store blocks local to this node ONLY
  if (is_local(i,j)) {
    int ij = ij_index(i,j);
    pairblk_[ij].ints_[eri] = ints;
    pairblk_[ij].ints_[r12] = (double*) ((size_t)ints + blksize_memgrp_);
    pairblk_[ij].ints_[r12t1] = (double*) ((size_t)ints + 2*blksize_memgrp_);
    pairblk_[ij].ints_[r12t2] = (double*) ((size_t)ints + 3*blksize_memgrp_);;
  }
}

void
R12IntsAcc_MemoryGrp::deactivate()
{
  R12IntsAcc::deactivate();
  mem_->sync();
  mem_->set_localsize(0);
  // so that this accumator cannot be activated again
  committed_ = false;
}
    
double *
R12IntsAcc_MemoryGrp::retrieve_pair_block(int i, int j, tbint_type oper_type)
{
  int ij = ij_index(i,j);
  struct PairBlkInfo *pb = &pairblk_[ij];
  if (!is_local(i,j) && pb->ints_[oper_type] == 0) {
    pb->ints_[oper_type] = (double *) mem_->obtain_readonly(pb->offset_ + (distsize_t)oper_type*blksize_memgrp_, blksize_);
  }
  pb->refcount_[oper_type] += 1;
  return pb->ints_[oper_type];
}

void
R12IntsAcc_MemoryGrp::release_pair_block(int i, int j, tbint_type oper_type)
{
  int ij = ij_index(i,j);
  struct PairBlkInfo *pb = &pairblk_[ij];
  if (pb->refcount_[oper_type] <= 0) {
    ExEnv::outn() << indent << mem_->me() << ":refcount=0: i = " << i << " j = " << j << " tbint_type = " << oper_type << endl;
    throw std::runtime_error("Logic error: R12IntsAcc_MemoryGrp::release_pair_block: refcount is already zero!");
  }
  if (!is_local(i,j) && pb->ints_[oper_type] != NULL && pb->refcount_[oper_type] == 1) {
    mem_->release_readonly(pb->ints_[oper_type],pb->offset_+ oper_type*blksize_memgrp_,blksize_);
    pb->ints_[oper_type] = NULL;
  }
  pb->refcount_[oper_type] -= 1;
}

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/r12ia_memgrp.h0000644001335200001440000000775710227032002021732 0ustar  cljanssusers//
// r12ia_memgrp.h
//
// Copyright (C) 2002 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_mbptr12_r12ia_memgrp_h
#define _chemistry_qc_mbptr12_r12ia_memgrp_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 
#include 

namespace sc {

/////////////////////////////////////////////////////////////////////
// R12IntsAcc_MemoryGrp handles transformed integrals held in memory
// by MemoryGrp
//
// The ordering of integrals in MemoryGrp buffers is not specified
// to avoid having to reorder integrals
// Each pair block has size of num_te_types*nbasis1*nbasis2

class R12IntsAcc_MemoryGrp: public R12IntsAcc {

    Ref mem_; // The MemoryGrp used by this accumulator to store integrals
    int nproc_;
    size_t blksize_memgrp_;  // The size of the ij-block in held memory (may be larger than blksize_)

    struct PairBlkInfo {
      double *ints_[max_num_te_types_];         // blocks corresponding to each operator type
      int refcount_[max_num_te_types_];          // number of references
      distsize_t offset_;    // global Memgrp offset in bytes
    } *pairblk_;
    
    // Initialization tasks common to all constructors
    void init();
    /// total number of tasks
    int ntasks() const { return mem_->n(); }
    /// ID of this task
    int taskid() const { return mem_->me(); }
    
  public:
    R12IntsAcc_MemoryGrp(Ref&, int num_te_types, int ni, int nj, int nx, int ny);
    R12IntsAcc_MemoryGrp(StateIn&);
    ~R12IntsAcc_MemoryGrp();
    void save_data_state(StateOut&);

    /** Stores all pair block of integrals held in mem
     mem must be the same as mem_ used to construct this
     This is a collective operation. See documentation for R12IntsAcc::store_memorygrp()
     for more info.
     */
    void store_memorygrp(Ref& mem, int ni, const size_t blksize);
    /// Stores an ij pair block of integrals (assumes the block resides locally)
    void store_pair_block(int i, int j, double *ints);
    /// Done reading content - call set_localsize(0) on the associated MemoryGrp
    /// This is a collective operation. This accumulator cannot be activated again.
    void deactivate();
    /// Retrieves an ij pair block of integrals
    double* retrieve_pair_block(int i, int j, tbint_type oper_type);
    /// Releases an ij pair block of integrals (if needed)
    void release_pair_block(int i, int j, tbint_type oper_type);
    /// Is this block stored locally?
    bool is_local(int i, int j) const { return (ij_proc(i,j) == mem_->me());};
    /// In this implementation all blocks are globally available
    bool is_avail(int i, int j) const { return true;};
    /// Does this task have access to all the integrals?
    bool has_access(int proc) const { return true;};
    /// Cannot restart MemoryGrp-based accumulator
    bool can_restart() const { return false; };

    // Utility functions
    int ij_index(int i, int j) const { return i*nj_ + j; };
    int ij_proc(int i, int j) const { return ij_index(i,j)%nproc_;};
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/r12ia_mpiiofile.cc0000644001335200001440000002244410161342722022556 0ustar  cljanssusers//
// r12ia_mpiiofile.cc
//
// Copyright (C) 2002 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

///////////////////////////////////////////////////////////////

static ClassDesc R12IntsAcc_MPIIOFile_cd(
  typeid(R12IntsAcc_MPIIOFile),"R12IntsAcc_MPIIOFile",1,"public R12IntsAcc",
  0, 0, 0);

R12IntsAcc_MPIIOFile::R12IntsAcc_MPIIOFile(Ref& mem, const char* filename, int nte_types,
                                           int ni, int nj, int nx, int ny) :
    R12IntsAcc(nte_types, ni, nj, nx, ny), datafile_(MPI_FILE_NULL)
{
  mem_ = mem;
  filename_ = strdup(filename);

  init(false);
}

R12IntsAcc_MPIIOFile::R12IntsAcc_MPIIOFile(StateIn& si) :
  SavableState(si), R12IntsAcc(si)
{
  mem_ = MemoryGrp::get_default_memorygrp();
  si.getstring(filename_);
  
  init(true);
}

R12IntsAcc_MPIIOFile::~R12IntsAcc_MPIIOFile()
{
  for(int i=0;ime() << ": i = " << i << " j = " << j << " oper_type = " << oper_type << endl;
	  throw std::runtime_error("Logic error: R12IntsAcc_MPIIOFile::~ : some nonlocal blocks have not been released!");
	}
    }
  delete[] pairblk_;
  free(filename_);
}

void
R12IntsAcc_MPIIOFile::save_data_state(StateOut& so)
{
  R12IntsAcc::save_data_state(so);
  so.putstring(filename_);
}

void
R12IntsAcc_MPIIOFile::init(bool restart)
{
  int errcod;
  errcod = MPI_Comm_size(MPI_COMM_WORLD, &nproc_);
  nints_per_block_ = nxy_*num_te_types();

  pairblk_ = new struct PairBlkInfo[ni_*nj_];
  int i, j, ij;
  for(i=0,ij=0;iset_localsize(0);
  mem_->sync();
  mem_->deactivate();
  R12IntsAcc::commit();
}

void
R12IntsAcc_MPIIOFile::activate()
{
  R12IntsAcc::activate();
  int errcod = MPI_File_open(MPI_COMM_WORLD, filename_, MPI_MODE_RDONLY | MPI_MODE_DELETE_ON_CLOSE, MPI_INFO_NULL, &datafile_);
  check_error_code_(errcod);
}

void
R12IntsAcc_MPIIOFile::deactivate()
{
  mem_->activate();
  int errcod = MPI_File_close(&datafile_);
  check_error_code_(errcod);
  R12IntsAcc::deactivate();
}

void
R12IntsAcc_MPIIOFile::release_pair_block(int i, int j, tbint_type oper_type)
{
  int ij = ij_index(i,j);
  struct PairBlkInfo *pb = &pairblk_[ij];
  if (pb->refcount_[oper_type] <= 0) {
    ExEnv::outn() << indent << mem_->me() << ":refcount=0: i = " << i << " j = " << j << " tbint_type = " << oper_type << endl;
    throw std::runtime_error("Logic error: R12IntsAcc_MPIIOFile::release_pair_block: refcount is already zero!");
  }
  if (pb->ints_[oper_type] != NULL && pb->refcount_[oper_type] == 1) {
    delete[] pb->ints_[oper_type];
    pb->ints_[oper_type] = NULL;
  }
  pb->refcount_[oper_type] -= 1;
}

///////////////////////////////////////////////////////////////

static ClassDesc R12IntsAcc_MPIIOFile_Ind_cd(
  typeid(R12IntsAcc_MPIIOFile_Ind),"R12IntsAcc_MPIIOFile_Ind",1,"public R12IntsAcc",
  0, 0, create);

R12IntsAcc_MPIIOFile_Ind::R12IntsAcc_MPIIOFile_Ind(StateIn& si) :
  SavableState(si), R12IntsAcc_MPIIOFile(si)
{
}

R12IntsAcc_MPIIOFile_Ind::R12IntsAcc_MPIIOFile_Ind(Ref& mem, const char* filename, int num_te_types,
                                                   int ni, int nj, int nx, int ny) :
  R12IntsAcc_MPIIOFile(mem,filename,num_te_types,ni,nj,nx,ny)
{
}

R12IntsAcc_MPIIOFile_Ind::~R12IntsAcc_MPIIOFile_Ind()
{
}

void
R12IntsAcc_MPIIOFile_Ind::save_data_state(StateOut&so)
{
  R12IntsAcc_MPIIOFile::save_data_state(so);
}

void
R12IntsAcc_MPIIOFile_Ind::store_memorygrp(Ref& mem, int ni, const size_t blksize)
{
  if (committed_) {
    ExEnv::out0() << "R12IntsAcc_MPIIOFile_Ind::store_memorygrp(mem,ni) called after all data has been committed" << endl;
    abort();
  }
  // mem must be the same as mem_
  else if (mem_ != mem) {
    ExEnv::out0() << "R12IntsAcc_MemoryGrp::store_memorygrp(mem,ni) called with invalid argument:" << endl <<
      "mem != R12IntsAcc_MemoryGrp::mem_" << endl;
    abort();
  }
  else if (ni > ni_) {
    ExEnv::out0() << "R12IntsAcc_MPIIOFile_Ind::store_memorygrp(mem,ni) called with invalid argument:" << endl <<
      "ni > R12IntsAcc_MPIIOFile_Ind::ni_" << endl;
    abort();
  }
  else if (next_orbital() + ni > ni_) {
    ExEnv::out0() << "R12IntsAcc_MPIIOFile_Ind::store_memorygrp(mem,ni) called with invalid argument:" << endl <<
      "ni+next_orbital() > R12IntsAcc_MPIIOFile_Ind::ni_" << endl;
    abort();
  }
  else {
    size_t blksize_memgrp = blksize;
    if (blksize_memgrp == 0)
      blksize_memgrp = blksize_;

    // Now do some extra work to figure layout of data in MemoryGrp
    // Compute global offsets to each processor's data
    int i,j,ij;
    int me = mem->me();
    int nproc = mem->n();

    // Append the data to the file
    int errcod = MPI_File_open(MPI_COMM_WORLD, filename_, MPI_MODE_CREATE | MPI_MODE_APPEND | MPI_MODE_WRONLY, MPI_INFO_NULL, &datafile_);
    check_error_code_(errcod);
    
    for (int i=0; ilocaldata() + blksize_memgrp*num_te_types()*local_ij_index);
        for(int te_type=0; te_type < num_te_types(); te_type++) {
          int IJ = ij_index(i+next_orbital(),j);
          int errcod = MPI_File_seek(datafile_, pairblk_[IJ].offset_+(MPI_Offset)te_type*blksize_, MPI_SEEK_SET);
          check_error_code_(errcod);
          MPI_Status status;
          errcod = MPI_File_write(datafile_, (void *)data, nxy_, MPI_DOUBLE, &status);
          check_error_code_(errcod);
          data = (double*) ((size_t) data + blksize_memgrp);
        }
      }
    // Close the file and update the i counter
    errcod = MPI_File_close(&datafile_);
    check_error_code_(errcod);
  }
  
  inc_next_orbital(ni);
}

double *
R12IntsAcc_MPIIOFile_Ind::retrieve_pair_block(int i, int j, tbint_type oper_type)
{
  int ij = ij_index(i,j);
  struct PairBlkInfo *pb = &pairblk_[ij];
  // Always first check if it's already in memory
  if (pb->ints_[oper_type] == 0) {
    MPI_Offset offset = pb->offset_ + (MPI_Offset)oper_type*blksize_;
    int errcod = MPI_File_seek(datafile_, offset, MPI_SEEK_SET);
    check_error_code_(errcod);
    double *buffer = new double[nxy_];
    MPI_Status status;
    errcod = MPI_File_read(datafile_, (void *)buffer, nxy_, MPI_DOUBLE, &status);
    check_error_code_(errcod);
    pb->ints_[oper_type] = buffer;
  }
  pb->refcount_[oper_type] += 1;
  return pb->ints_[oper_type];
}

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/r12ia_mpiiofile.h0000644001335200001440000001233510227032002022404 0ustar  cljanssusers//
// r12ia_mpiiofile.h
//
// Copyright (C) 2002 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_mbptr12_r12ia_mpiiofile_h
#define _chemistry_qc_mbptr12_r12ia_mpiiofile_h

#ifdef __GNUC__
#pragma interface
#endif

#define MPICH_SKIP_MPICXX
#include 
#include 
#include 
#include 

namespace sc {

//////////////////////////////////////////////////////////////////////////
// R12IntsAcc_MPIIOFile handles transformed integrals stored in a binary
// file accessed through MPI-IO. This is an abstract base for MPIIO-based
// accumulators using individual and collective I/O.
//
// The ordering of integrals in blocks is not specified
// to avoid having to reorder integrals
// Each pair block has size of num_te_types*nbasis1*nbasis2

class R12IntsAcc_MPIIOFile: public R12IntsAcc {

  protected:
    Ref mem_; // The MemoryGrp associated with this accumulator
    int nproc_;
    size_t nints_per_block_;  // number of integrals per block = num_te_types*nbasis__2_
    char *filename_;
    MPI_File datafile_;

    struct PairBlkInfo {
      double* ints_[max_num_te_types_];      // blocks corresponding to each operator type
      int refcount_[max_num_te_types_];      // number of references
      MPI_Offset offset_;      // location in file (in bytes)
    } *pairblk_;

    /// Utility function to check MPI I/O error codes.
    void check_error_code_(int errcod) const;
    // Initialization tasks common to all constructors
    void init(bool restart);
    
    /// total number of tasks
    int ntasks() const { return mem_->n(); }
    /// ID of this task
    int taskid() const { return mem_->me(); }
    
  public:
    R12IntsAcc_MPIIOFile(Ref& mem, const char *filename, int num_te_types,
                         int ni, int nj, int nx, int ny);
    R12IntsAcc_MPIIOFile(StateIn&);
    ~R12IntsAcc_MPIIOFile();
    void save_data_state(StateOut&);

    /// Stores an ij pair block of integrals to the file
    void store_pair_block(int i, int j, double *ints);
    /** Commit the content of the accumulator for reading - deactivate the associated MemoryGrp
        and activate the accumulator. This is a collective operation. */
    void commit();
    /// Call when ready to read content
    void activate();
    /// Done reading content - activate the associated MemoryGrp
    /// This is a collective operation
    void deactivate();
    /// Releases an ij pair block of integrals
    void release_pair_block(int i, int j, tbint_type oper_type);
    /// Is this block stored locally?
    bool is_local(int i, int j) const { return true;};
    /// In this implementation blocks are available everywhere
    bool is_avail(int i, int j) const { return true;};
    /// Does this task have access to all the integrals?
    bool has_access(int proc) const { return true;};
    /// Can restart MPI-IO-based accumulator
    bool can_restart() const { return true; };

    // Utility functions
    int ij_index(int i, int j) const { return i*nj_ + j; };
};

//////////////////////////////////////////////////////////////////////////////
// R12IntsAcc_MPIIOFile_Ind handles transformed integrals stored in a binary
// file accessed through MPI-IO individual I/O routines.
//
// The ordering of integrals in blocks is not specified
// to avoid having to reorder integrals
// Each pair block has size of num_te_types*nbasis*nbasis

class R12IntsAcc_MPIIOFile_Ind: public R12IntsAcc_MPIIOFile {

  public:
    R12IntsAcc_MPIIOFile_Ind(Ref& mem, const char *filename, int num_te_types,
                             int ni, int nj, int nx, int ny);
    R12IntsAcc_MPIIOFile_Ind(StateIn&);
    ~R12IntsAcc_MPIIOFile_Ind();
    void save_data_state(StateOut&);

    /** Stores all pair block of integrals held in mem.
        By default blocks are appended to the end of the same file, i.e.
        they are assumed to have come from consecutive passes of
        the same transformation.
        This is a collective operation.
        See documentation for R12IntsAcc::store_memorygrp()
        for more info.
      */
    void store_memorygrp(Ref& mem, int ni, const size_t blksize = 0);
    /// Retrieves an ij pair block of integrals from the file
    double* retrieve_pair_block(int i, int j, tbint_type oper_type);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/r12ia_node0file.cc0000644001335200001440000002450110262605512022443 0ustar  cljanssusers//
// r12ia_node0file.cc
//
// Copyright (C) 2002 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

#define CREATE_FILE_ON_NODE0_ONLY 1

using namespace std;
using namespace sc;

///////////////////////////////////////////////////////////////

static ClassDesc R12IntsAcc_Node0File_cd(
  typeid(R12IntsAcc_Node0File),"R12IntsAcc_Node0File",1,"public R12IntsAcc",
  0, 0, create);

R12IntsAcc_Node0File::R12IntsAcc_Node0File(Ref& mem, const char* filename, int num_te_types,
					   int ni, int nj, int nx, int ny) :
  R12IntsAcc(num_te_types, ni, nj, nx, ny)
{
  mem_ = mem;
  filename_ = strdup(filename);
  
  init(false);
}

R12IntsAcc_Node0File::R12IntsAcc_Node0File(StateIn& si) :
  R12IntsAcc(si)
{
  mem_ = MemoryGrp::get_default_memorygrp();
  si.getstring(filename_);
  
  init(true);
}

R12IntsAcc_Node0File::~R12IntsAcc_Node0File()
{
  for(int i=0;i& mem, int ni, const size_t blksize)
{
  if (committed_) {
    ExEnv::out0() << "R12IntsAcc_Node0File::store_memorygrp(mem,ni) called after all data has been committed" << endl;
    abort();
  }
  // mem must be the same as mem_
  else if (mem_ != mem) {
    ExEnv::out0() << "R12IntsAcc_MemoryGrp::store_memorygrp(mem,ni) called with invalid argument:" << endl <<
      "mem != R12IntsAcc_MemoryGrp::mem_" << endl;
    abort();
  }
  // Will store integrals on node 0
  else if (taskid() != 0)
    return;
  else if (ni > ni_) {
    ExEnv::out0() << "R12IntsAcc_Node0File::store_memorygrp(mem,ni) called with invalid argument:" << endl <<
      "ni > R12IntsAcc_Node0File::ni_" << endl;
    abort();
  }
  else if (next_orbital() + ni > ni_) {
    ExEnv::out0() << "R12IntsAcc_Node0File::store_memorygrp(mem,ni) called with invalid argument:" << endl <<
      "ni+next_orbital() > R12IntsAcc_Node0File::ni_" << endl;
    abort();
  }
  else {
    size_t blksize_memgrp = blksize;
    if (blksize_memgrp == 0)
      blksize_memgrp = blksize_;

    // Now do some extra work to figure layout of data in MemoryGrp
    // Compute global offsets to each processor's data
    int i,j,ij;
    int me = taskid();
    int nproc = mem->n();

    // Append the data to the file
    datafile_ = open(filename_,O_WRONLY|O_APPEND,0644);
    for (int i=0; ioffset(proc);
          for(int te_type=0; te_type < num_te_types(); te_type++) {
	    data = (double *) mem->obtain_readonly(moffset, blksize_);
	    ssize_t wrote_this_much = write(datafile_, data, blksize_);
            if (wrote_this_much != blksize_)
              throw FileOperationFailed("R12IntsAcc_Node0File::store_memorygrp() failed",
                                        __FILE__,
                                        __LINE__,
                                        filename_,
                                        FileOperationFailed::Write);
	    mem->release_readonly(data, moffset, blksize_);
            moffset += blksize_memgrp;
          }
	}
	else {
          data = (double *) ((size_t)mem->localdata() + blksize_memgrp*num_te_types()*local_ij_index);
          for(int te_type=0; te_type < num_te_types(); te_type++) {
            ssize_t wrote_this_much = write(datafile_, data, blksize_);
            if (wrote_this_much != blksize_)
              throw FileOperationFailed("R12IntsAcc_Node0File::store_memorygrp() failed",
                                        __FILE__,
                                        __LINE__,
                                        filename_,
                                        FileOperationFailed::Write);
            data = (double*) ((size_t) data + blksize_memgrp);
          }
	}
      }
    // Close the file and update the i counter
    close(datafile_);
  }

  inc_next_orbital(ni);
}

void
R12IntsAcc_Node0File::store_pair_block(int i, int j, double *ints)
{
  ExEnv::err0() << "R12IntsAcc_Node0File::store_pair_block() called: error" << endl;
  abort();
}

void
R12IntsAcc_Node0File::commit()
{
  mem_->set_localsize(0);
  mem_->sync();
  mem_->deactivate();
  R12IntsAcc::commit();
}

void
R12IntsAcc_Node0File::activate()
{
  R12IntsAcc::activate();
#if CREATE_FILE_ON_NODE0_ONLY
  if (taskid() == 0)
#endif
    datafile_ = open(filename_, O_RDONLY);
}

void
R12IntsAcc_Node0File::deactivate()
{
  mem_->activate();
#if CREATE_FILE_ON_NODE0_ONLY
  if (taskid() == 0)
#endif
    close(datafile_);
  R12IntsAcc::deactivate();
}

double *
R12IntsAcc_Node0File::retrieve_pair_block(int i, int j, tbint_type oper_type)
{
  // Can retrieve blocks on node 0 only
  if (is_avail(i,j)) {
    int ij = ij_index(i,j);
    struct PairBlkInfo *pb = &pairblk_[ij];
    // Always first check if it's already in memory
    if (pb->ints_[oper_type] == 0) {
      off_t offset = pb->offset_ + (off_t)oper_type*blksize_;
      off_t result_offset = lseek(datafile_,offset,SEEK_SET);
      if (offset == (off_t)-1 || result_offset != offset)
        throw FileOperationFailed("R12IntsAcc_Node0File::retrieve_pair_block() failed",
                                  __FILE__,
                                  __LINE__,
                                  filename_,
                                  FileOperationFailed::Other);
      pb->ints_[oper_type] = new double[nxy_];
      ssize_t read_this_much = read(datafile_,pb->ints_[oper_type],blksize_);
      if (read_this_much != blksize_)
        throw FileOperationFailed("R12IntsAcc_Node0File::retrieve_pair_block() failed",
                                  __FILE__,
                                  __LINE__,
                                  filename_,
                                  FileOperationFailed::Read);
    }
    pb->refcount_[oper_type] += 1;
    return pb->ints_[oper_type];
  }
  else
    throw std::runtime_error("R12IntsAcc_Node0File::retrieve_pair_block() called on node other than 0");

  return 0;
}

void
R12IntsAcc_Node0File::release_pair_block(int i, int j, tbint_type oper_type)
{
  if (is_avail(i,j)) {
    int ij = ij_index(i,j);
    struct PairBlkInfo *pb = &pairblk_[ij];
    if (pb->refcount_[oper_type] <= 0) {
      ExEnv::outn() << indent << taskid() << ":refcount=0: i = " << i << " j = " << j << " tbint_type = " << oper_type << endl;
      throw std::runtime_error("Logic error: R12IntsAcc_Node0File::release_pair_block: refcount is already zero!");
    }
    if (pb->ints_[oper_type] != NULL && pb->refcount_[oper_type] == 1) {
      delete[] pb->ints_[oper_type];
      pb->ints_[oper_type] = NULL;
    }
    pb->refcount_[oper_type] -= 1;
  }
}


// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/r12ia_node0file.h0000644001335200001440000001100410227032002022264 0ustar  cljanssusers//
// r12ia_node0file.h
//
// Copyright (C) 2002 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_mbptr12_r12ia_node0file_h
#define _chemistry_qc_mbptr12_r12ia_node0file_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 
#include 
#include 

namespace sc {

/////////////////////////////////////////////////////////////////////
// R12IntsAcc_Node0File handles transformed integrals stored in file
// on node 0 (file is a usual POSIX binary file)
//
// Transfering integrals to the file from nodes is done via MemoryGrp
//   given as an argument to store_memorygrp
// Remote retrieval is not possible
//
// The ordering of integrals in blocks is not specified
// to avoid having to reorder integrals
// Each pair block has size of num_te_types*nbasis1*nbasis2

class R12IntsAcc_Node0File: public R12IntsAcc {

    Ref mem_; // The MemoryGrp associated with this accumulator
    char *filename_;
    int datafile_;

    struct PairBlkInfo {
      double* ints_[max_num_te_types_];      // blocks corresponding to each operator type
      int refcount_[max_num_te_types_];      // number of references
      off_t offset_;      // location in file (in bytes)
    } *pairblk_;
    
    // Initialization tasks common to all constructors
    void init(bool restart);
    // Check if the file operation went OK
    void check_filedescr_();
    
    /// total number of tasks
    int ntasks() const { return mem_->n(); }
    /// ID of this task
    int taskid() const { return mem_->me(); }
    
  public:
    R12IntsAcc_Node0File(Ref& mem, const char *filename, int num_te_types, int ni, int nj,
                         int nx, int ny);
    R12IntsAcc_Node0File(StateIn&);
    ~R12IntsAcc_Node0File();
    void save_data_state(StateOut&);

    /** Stores all pair block of integrals held in mem.
        By default blocks are appended to the end of the same file, i.e.
        they are assumed to have come from consecutive passes of
        the same transformation.
        This is a collective operation. See documentation for R12IntsAcc::store_memorygrp()
        for more info.
      */
    void store_memorygrp(Ref& mem, int ni, const size_t blksize = 0);
    /// Stores an ij pair block of integrals to the file
    void store_pair_block(int i, int j, double *ints);
    /** Commit the content of the accumulator for reading - deactivate the associated MemoryGrp
        and activate the accumulator. This is a collective operation. */
    void commit();
    /// Call when ready to start reading content
    void activate();
    /// Done reading content - activate the associated MemoryGrp
    /// This is a collective operation
    void deactivate();
    /// Retrieves an ij pair block of integrals from the file
    double* retrieve_pair_block(int i, int j, tbint_type oper_type);
    /// Releases an ij pair block of integrals
    void release_pair_block(int i, int j, tbint_type oper_type);
    /// Is this block stored locally?
    bool is_local(int i, int j) const { return (mem_->me() == 0);};
    /// In this implementation blocks are available only on node 0
    bool is_avail(int i, int j) const { return (mem_->me() == 0);};
    /// Does this task have access to all the integrals?
    bool has_access(int proc) const { return (proc == 0);};
    /// Can restart Node0File-based accumulator
    bool can_restart() const { return true; };

    // Utility functions
    int ij_index(int i, int j) const { return i*nj_ + j; };
    int ij_proc(int i, int j) const { return 0;};
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/r12int_eval.cc0000644001335200001440000007653410273737747021765 0ustar  cljanssusers//
// r12int_eval.cc
//
// Copyright (C) 2004 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

#define TEST_FOCK 0
#define NOT_INCLUDE_DIAGONAL_VXB_CONTIBUTIONS 0

inline int max(int a,int b) { return (a > b) ? a : b;}

/*-----------------
  R12IntEval
 -----------------*/
static ClassDesc R12IntEval_cd(
  typeid(R12IntEval),"R12IntEval",1,"virtual public SavableState",
  0, 0, 0);

R12IntEval::R12IntEval(const Ref& r12info, bool gbc, bool ebc,
                       LinearR12::ABSMethod abs_method,
                       LinearR12::StandardApproximation stdapprox, bool follow_ks_ebcfree) :
  r12info_(r12info), gbc_(gbc), ebc_(ebc), abs_method_(abs_method),
  stdapprox_(stdapprox), spinadapted_(false), include_mp1_(false),
  follow_ks_ebcfree_(follow_ks_ebcfree), debug_(0), evaluated_(false)
{
    int nocc_act = r12info_->nocc_act();
    int nvir_act = r12info_->nvir_act();
    dim_ij_aa_ = new SCDimension((nocc_act*(nocc_act-1))/2);
    dim_ij_ab_ = new SCDimension(nocc_act*nocc_act);
    dim_ij_s_ = new SCDimension((nocc_act*(nocc_act+1))/2);
    dim_ij_t_ = dim_ij_aa_;
    dim_ab_aa_ = new SCDimension((nvir_act*(nvir_act-1))/2);
    dim_ab_ab_ = new SCDimension(nvir_act*nvir_act);

    Ref local_matrix_kit = new LocalSCMatrixKit();
    Vaa_ = local_matrix_kit->matrix(dim_ij_aa_,dim_ij_aa_);
    Vab_ = local_matrix_kit->matrix(dim_ij_ab_,dim_ij_ab_);
    Xaa_ = local_matrix_kit->matrix(dim_ij_aa_,dim_ij_aa_);
    Xab_ = local_matrix_kit->matrix(dim_ij_ab_,dim_ij_ab_);
    Baa_ = local_matrix_kit->matrix(dim_ij_aa_,dim_ij_aa_);
    Bab_ = local_matrix_kit->matrix(dim_ij_ab_,dim_ij_ab_);
    if (ebc_ == false) {
      Aaa_ = local_matrix_kit->matrix(dim_ij_aa_,dim_ab_aa_);
      Aab_ = local_matrix_kit->matrix(dim_ij_ab_,dim_ab_ab_);
      if (follow_ks_ebcfree_) {
        Ac_aa_ = local_matrix_kit->matrix(dim_ij_aa_,dim_ab_aa_);
        Ac_ab_ = local_matrix_kit->matrix(dim_ij_ab_,dim_ab_ab_);
      }
      T2aa_ = local_matrix_kit->matrix(dim_ij_aa_,dim_ab_aa_);
      T2ab_ = local_matrix_kit->matrix(dim_ij_ab_,dim_ab_ab_);
      Raa_ = local_matrix_kit->matrix(dim_ij_aa_,dim_ab_aa_);
      Rab_ = local_matrix_kit->matrix(dim_ij_ab_,dim_ab_ab_);
    }
    emp2pair_aa_ = local_matrix_kit->vector(dim_ij_aa_);
    emp2pair_ab_ = local_matrix_kit->vector(dim_ij_ab_);
    
    init_intermeds_();
    init_tforms_();
}

R12IntEval::R12IntEval(StateIn& si) : SavableState(si)
{
  int gbc; si.get(gbc); gbc_ = (bool) gbc;
  int ebc; si.get(ebc); ebc_ = (bool) ebc;
  int absmethod; si.get(absmethod); abs_method_ = (LinearR12::ABSMethod) absmethod;
  int stdapprox; si.get(stdapprox); stdapprox_ = (LinearR12::StandardApproximation) stdapprox;
  int follow_ks_ebcfree; si.get(follow_ks_ebcfree); follow_ks_ebcfree_ = static_cast(follow_ks_ebcfree);

  r12info_ << SavableState::restore_state(si);
  dim_ij_aa_ << SavableState::restore_state(si);
  dim_ij_ab_ << SavableState::restore_state(si);
  dim_ij_s_ << SavableState::restore_state(si);
  dim_ij_t_ << SavableState::restore_state(si);
  dim_ab_aa_ << SavableState::restore_state(si);
  dim_ab_ab_ << SavableState::restore_state(si);

  Ref local_matrix_kit = new LocalSCMatrixKit();
  Vaa_ = local_matrix_kit->matrix(dim_ij_aa_,dim_ij_aa_);
  Vab_ = local_matrix_kit->matrix(dim_ij_ab_,dim_ij_ab_);
  Xaa_ = local_matrix_kit->matrix(dim_ij_aa_,dim_ij_aa_);
  Xab_ = local_matrix_kit->matrix(dim_ij_ab_,dim_ij_ab_);
  Baa_ = local_matrix_kit->matrix(dim_ij_aa_,dim_ij_aa_);
  Bab_ = local_matrix_kit->matrix(dim_ij_ab_,dim_ij_ab_);
  if (ebc_ == false) {
    Aaa_ = local_matrix_kit->matrix(dim_ij_aa_,dim_ab_aa_);
    Aab_ = local_matrix_kit->matrix(dim_ij_ab_,dim_ab_ab_);
    if (follow_ks_ebcfree_) {
      Ac_aa_ = local_matrix_kit->matrix(dim_ij_aa_,dim_ab_aa_);
      Ac_ab_ = local_matrix_kit->matrix(dim_ij_ab_,dim_ab_ab_);
    }
    T2aa_ = local_matrix_kit->matrix(dim_ij_aa_,dim_ab_aa_);
    T2ab_ = local_matrix_kit->matrix(dim_ij_ab_,dim_ab_ab_);
    Raa_ = local_matrix_kit->matrix(dim_ij_aa_,dim_ab_aa_);
    Rab_ = local_matrix_kit->matrix(dim_ij_ab_,dim_ab_ab_);
  }
  emp2pair_aa_ = local_matrix_kit->vector(dim_ij_aa_);
  emp2pair_ab_ = local_matrix_kit->vector(dim_ij_ab_);

  Vaa_.restore(si);
  Vab_.restore(si);
  Xaa_.restore(si);
  Xab_.restore(si);
  Baa_.restore(si);
  Bab_.restore(si);
  if (ebc_ == false) {
    Aaa_.restore(si);
    Aab_.restore(si);
    Ac_aa_.restore(si);
    Ac_ab_.restore(si);
    T2aa_.restore(si);
    T2ab_.restore(si);
    Raa_.restore(si);
    Rab_.restore(si);
  }
  emp2pair_aa_.restore(si);
  emp2pair_ab_.restore(si);

  int num_tforms;
  si.get(num_tforms);
  for(int t=0; t tform;
    tform << SavableState::restore_state(si);
    tform_map_[tform_name] = tform;
  }

  int spinadapted; si.get(spinadapted); spinadapted_ = (bool) spinadapted;
  int evaluated; si.get(evaluated); evaluated_ = (bool) evaluated;
  si.get(debug_);

  init_tforms_();
}

R12IntEval::~R12IntEval()
{
  r12info_ = 0;
  dim_ij_aa_ = 0;
  dim_ij_ab_ = 0;
  dim_ij_s_ = 0;
  dim_ij_t_ = 0;
  dim_ab_aa_ = 0;
  dim_ab_ab_ = 0;
}

void
R12IntEval::save_data_state(StateOut& so)
{
  so.put((int)gbc_);
  so.put((int)ebc_);
  so.put((int)abs_method_);
  so.put((int)stdapprox_);
  so.put((int)follow_ks_ebcfree_);

  SavableState::save_state(r12info_.pointer(),so);
  SavableState::save_state(dim_ij_aa_.pointer(),so);
  SavableState::save_state(dim_ij_ab_.pointer(),so);
  SavableState::save_state(dim_ij_s_.pointer(),so);
  SavableState::save_state(dim_ij_t_.pointer(),so);
  SavableState::save_state(dim_ab_aa_.pointer(),so);
  SavableState::save_state(dim_ab_ab_.pointer(),so);

  Vaa_.save(so);
  Vab_.save(so);
  Xaa_.save(so);
  Xab_.save(so);
  Baa_.save(so);
  Bab_.save(so);
  if (ebc_ == false) {
    Aaa_.save(so);
    Aab_.save(so);
    Ac_aa_.save(so);
    Ac_ab_.save(so);
    T2aa_.save(so);
    T2ab_.save(so);
    Raa_.save(so);
    Rab_.save(so);
  }
  emp2pair_aa_.save(so);
  emp2pair_ab_.save(so);

  int num_tforms = tform_map_.size();
  so.put(num_tforms);
  TformMap::iterator first_tform = tform_map_.begin();
  TformMap::iterator last_tform = tform_map_.end();
  for(TformMap::iterator t=first_tform; t!=last_tform; t++) {
    so.put((*t).first);
    SavableState::save_state((*t).second.pointer(),so);
  }

  so.put((int)spinadapted_);
  so.put((int)evaluated_);
  so.put(debug_);
}

void
R12IntEval::obsolete()
{
  evaluated_ = false;

  // make all transforms obsolete
  TformMap::iterator first_tform = tform_map_.begin();
  TformMap::iterator last_tform = tform_map_.end();
  for(TformMap::iterator t=first_tform; t!=last_tform; t++) {
    (*t).second->obsolete();
  }

  init_intermeds_();
}

void R12IntEval::include_mp1(bool include_mp1) { include_mp1_ = include_mp1; };
void R12IntEval::set_debug(int debug) { if (debug >= 0) { debug_ = debug; r12info_->set_debug_level(debug_); }};
void R12IntEval::set_dynamic(bool dynamic) { r12info_->set_dynamic(dynamic); };
void R12IntEval::set_print_percent(double pp) { r12info_->set_print_percent(pp); };
void R12IntEval::set_memory(size_t nbytes) { r12info_->set_memory(nbytes); };

Ref R12IntEval::r12info() const { return r12info_; };
RefSCDimension R12IntEval::dim_oo_aa() const { return dim_ij_aa_; };
RefSCDimension R12IntEval::dim_oo_ab() const { return dim_ij_ab_; };
RefSCDimension R12IntEval::dim_oo_s() const { return dim_ij_s_; };
RefSCDimension R12IntEval::dim_oo_t() const { return dim_ij_t_; };
RefSCDimension R12IntEval::dim_vv_aa() const { return dim_ab_aa_; };
RefSCDimension R12IntEval::dim_vv_ab() const { return dim_ab_ab_; };

RefSCMatrix R12IntEval::V_aa()
{
  compute();
  return Vaa_;
}

RefSCMatrix R12IntEval::X_aa()
{
  compute();
  return Xaa_;
}

RefSymmSCMatrix R12IntEval::B_aa()
{
  compute();

  // Extract lower triangle of the matrix
  Ref kit = Baa_.kit();
  RefSymmSCMatrix Baa = kit->symmmatrix(Baa_.rowdim());
  int naa = Baa_.nrow();
  double* baa = new double[naa*naa];
  Baa_.convert(baa);
  const double* baa_ptr = baa;
  for(int i=0; i kit = Bab_.kit();
  RefSymmSCMatrix Bab = kit->symmmatrix(Bab_.rowdim());
  int nab = Bab_.nrow();
  double* bab = new double[nab*nab];
  Bab_.convert(bab);
  const double* bab_ptr = bab;
  for(int i=0; iobs_space()->evals(); };

void
R12IntEval::checkpoint_() const
{
  int me = r12info_->msg()->me();
  Wavefunction* wfn = r12info_->wfn();

  if (me == 0 && wfn->if_to_checkpoint()) {
    StateOutBin stateout(wfn->checkpoint_file());
    SavableState::save_state(wfn,stateout);
    ExEnv::out0() << indent << "Checkpointed the wave function" << endl;
  }
}

void
R12IntEval::init_tforms_()
{
  Ref tfactory = r12info_->tfactory();
  tfactory->set_ints_method((MOIntsTransformFactory::StoreMethod)r12info_->ints_method());

  const std::string ipjq_name = "(ip|jq)";
  Ref ipjq_tform = tform_map_[ipjq_name];
  if (ipjq_tform.null()) {
    tfactory->set_spaces(r12info_->act_occ_space(),r12info_->obs_space(),
                         r12info_->act_occ_space(),r12info_->obs_space());
    ipjq_tform = tfactory->twobody_transform_13(ipjq_name);
    tform_map_[ipjq_name] = ipjq_tform;
    tform_map_[ipjq_name]->set_num_te_types(3);
  }

  const std::string iajb_name = "(ia|jb)";
  Ref iajb_tform = tform_map_[iajb_name];
  if (iajb_tform.null()) {
    tfactory->set_spaces(r12info_->act_occ_space(),r12info_->act_vir_space(),
                         r12info_->act_occ_space(),r12info_->act_vir_space());
    iajb_tform = tfactory->twobody_transform_13(iajb_name);
    tform_map_[iajb_name] = iajb_tform;
    tform_map_[iajb_name]->set_num_te_types(3);
  }

  const std::string imja_name = "(im|ja)";
  Ref imja_tform = tform_map_[imja_name];
  if (imja_tform.null()) {
    tfactory->set_spaces(r12info_->act_occ_space(),r12info_->occ_space(),
                         r12info_->act_occ_space(),r12info_->act_vir_space());
    imja_tform = tfactory->twobody_transform_13(imja_name);
    tform_map_[imja_name] = imja_tform;
    tform_map_[imja_name]->set_num_te_types(4);
  }

  const std::string imjn_name = "(im|jn)";
  Ref imjn_tform = tform_map_[imjn_name];
  if (imjn_tform.null()) {
    tfactory->set_spaces(r12info_->act_occ_space(),r12info_->occ_space(),
                         r12info_->act_occ_space(),r12info_->occ_space());
    imjn_tform = tfactory->twobody_transform_13(imjn_name);
    tform_map_[imjn_name] = imjn_tform;
    tform_map_[imjn_name]->set_num_te_types(3);
  }

  const std::string imjy_name = "(im|jy)";
  Ref imjy_tform = tform_map_[imjy_name];
  if (imjy_tform.null()) {
    tfactory->set_spaces(r12info_->act_occ_space(),r12info_->occ_space(),
                         r12info_->act_occ_space(),r12info_->ribs_space());
    imjy_tform = tfactory->twobody_transform_13(imjy_name);
    tform_map_[imjy_name] = imjy_tform;
    tform_map_[imjy_name]->set_num_te_types(4);
  }

  iajb_tform = tform_map_[iajb_name];
  imjn_tform = tform_map_[imjn_name];
  ipjq_tform = tform_map_[ipjq_name];
}

Ref
R12IntEval::get_tform_(const std::string& tform_name)
{
  TformMap::const_iterator tform_iter = tform_map_.find(tform_name);
  TwoBodyMOIntsTransform* tform = (*tform_iter).second.pointer();
  if (tform == NULL) {
    std::string errmsg = "R12IntEval::get_tform_() -- transform " + tform_name + " is not known";
    throw std::runtime_error(errmsg.c_str());
  }
  tform->compute();

  return tform;
}

void
R12IntEval::init_intermeds_()
{
  if (r12info_->msg()->me() == 0) {
#if NOT_INCLUDE_DIAGONAL_VXB_CONTIBUTIONS
    Vaa_->assign(0.0);
    Vab_->assign(0.0);
    Baa_->assign(0.0);
    Bab_->assign(0.0);
#else
    Vaa_->unit();
    Vab_->unit();
    Baa_->unit();
    Bab_->unit();
#endif
  }
  else {
    Vaa_.assign(0.0);
    Vab_.assign(0.0);
    Baa_.assign(0.0);
    Bab_.assign(0.0);
  }
  if (ebc_ == false) {
    Aaa_.assign(0.0);
    Aab_.assign(0.0);
    if (follow_ks_ebcfree_) {
      Ac_aa_.assign(0.0);
      Ac_ab_.assign(0.0);
    }
    T2aa_.assign(0.0);
    T2ab_.assign(0.0);
    Raa_.assign(0.0);
    Rab_.assign(0.0);
  }

  Xaa_.assign(0.0);
  Xab_.assign(0.0);
  //r2_contrib_to_X_orig_();
#if !NOT_INCLUDE_DIAGONAL_VXB_CONTIBUTIONS
  r2_contrib_to_X_new_();
#endif

  emp2pair_aa_.assign(0.0);
  emp2pair_ab_.assign(0.0);
}

/// Compute 
RefSCMatrix
R12IntEval::compute_r2_(const Ref& space1, const Ref& space2)
{
  /*-----------------------------------------------------
    Compute overlap, dipole, quadrupole moment integrals
   -----------------------------------------------------*/
  RefSCMatrix S_11, MX_11, MY_11, MZ_11, MXX_11, MYY_11, MZZ_11;
  r12info_->compute_multipole_ints(space1, space1, MX_11, MY_11, MZ_11, MXX_11, MYY_11, MZZ_11);
  r12info_->compute_overlap_ints(space1, space1, S_11);

  RefSCMatrix S_12, MX_12, MY_12, MZ_12, MXX_12, MYY_12, MZZ_12;
  if (space1 == space2) {
    S_12 = S_11;
    MX_12 = MX_11;
    MY_12 = MY_11;
    MZ_12 = MZ_11;
    MXX_12 = MXX_11;
    MYY_12 = MYY_11;
    MZZ_12 = MZZ_11;
  }
  else {
    r12info_->compute_multipole_ints(space1, space2, MX_12, MY_12, MZ_12, MXX_12, MYY_12, MZZ_12);
    r12info_->compute_overlap_ints(space1, space2, S_12);
  }
  if (debug_)
    ExEnv::out0() << indent << "Computed overlap and multipole moment integrals" << endl;

  const int nproc = r12info_->msg()->n();
  const int me = r12info_->msg()->me();

  const int n1 = space1->rank();
  const int n2 = space2->rank();
  const int n12 = n1*n2;
  const int n1112 = n1*n1*n12;
  double* r2_array = new double[n1112];
  memset(r2_array,0,n1112*sizeof(double));

  int ij = 0;
  double* ijkl_ptr = r2_array;
  for(int i=0; iget_element(i,k) + MYY_11->get_element(i,k) + MZZ_11->get_element(i,k));
        double r1r1_jl = -1.0*(MXX_12->get_element(j,l) + MYY_12->get_element(j,l) + MZZ_12->get_element(j,l));
        double r1r2_ijkl = MX_11->get_element(i,k)*MX_12->get_element(j,l) +
          MY_11->get_element(i,k)*MY_12->get_element(j,l) +
          MZ_11->get_element(i,k)*MZ_12->get_element(j,l);
        double S_ik = S_11.get_element(i,k);
        double S_jl = S_12.get_element(j,l);
        
        double R2_ijkl = r1r1_ik * S_jl + r1r1_jl * S_ik - 2.0*r1r2_ijkl;
        *ijkl_ptr = R2_ijkl;
      }
    }

  r12info_->msg()->sum(r2_array,n1112);

  MOPairIterFactory pair_factory;
  RefSCDimension dim_ij = pair_factory.scdim_ab(space1,space1);
  RefSCDimension dim_kl = pair_factory.scdim_ab(space1,space2);

  Ref local_matrix_kit = new LocalSCMatrixKit();
  RefSCMatrix R2 = local_matrix_kit->matrix(dim_ij, dim_kl);
  R2.assign(r2_array);
  delete[] r2_array;

  return R2;
}


void
R12IntEval::r2_contrib_to_X_orig_()
{
  /*---------------------------------------------------------------
    Compute dipole and quadrupole moment integrals in act MO basis
   ---------------------------------------------------------------*/
  RefSCMatrix MX, MY, MZ, MXX, MYY, MZZ;
  r12info_->compute_multipole_ints(r12info_->act_occ_space(),r12info_->act_occ_space(),MX,MY,MZ,MXX,MYY,MZZ);
  if (debug_)
    ExEnv::out0() << indent << "Computed multipole moment integrals" << endl;

  const int nproc = r12info_->msg()->n();
  const int me = r12info_->msg()->me();

  SpatialMOPairIter_eq ij_iter(r12info_->act_occ_space());
  SpatialMOPairIter_eq kl_iter(r12info_->act_occ_space());

  for(kl_iter.start();int(kl_iter);kl_iter.next()) {

    const int kl = kl_iter.ij();
    int kl_proc = kl%nproc;
    if (kl_proc != me)
      continue;
    const int k = kl_iter.i();
    const int l = kl_iter.j();
    const int kl_aa = kl_iter.ij_aa();
    const int kl_ab = kl_iter.ij_ab();
    const int lk_ab = kl_iter.ij_ba();

    for(ij_iter.start();int(ij_iter);ij_iter.next()) {

      const int i = ij_iter.i();
      const int j = ij_iter.j();
      const int ij_aa = ij_iter.ij_aa();
      const int ij_ab = ij_iter.ij_ab();
      const int ji_ab = ij_iter.ij_ba();

      /*----------------------------------
        Compute (r12)^2 contribution to X
       ----------------------------------*/
      double r1r1_ik = -1.0*(MXX->get_element(i,k) + MYY->get_element(i,k) + MZZ->get_element(i,k));
      double r1r1_il = -1.0*(MXX->get_element(i,l) + MYY->get_element(i,l) + MZZ->get_element(i,l));
      double r1r1_jk = -1.0*(MXX->get_element(j,k) + MYY->get_element(j,k) + MZZ->get_element(j,k));
      double r1r1_jl = -1.0*(MXX->get_element(j,l) + MYY->get_element(j,l) + MZZ->get_element(j,l));
      double r1r2_ijkl = MX->get_element(i,k)*MX->get_element(j,l) +
        MY->get_element(i,k)*MY->get_element(j,l) +
        MZ->get_element(i,k)*MZ->get_element(j,l);
      double r1r2_ijlk = MX->get_element(i,l)*MX->get_element(j,k) +
        MY->get_element(i,l)*MY->get_element(j,k) +
        MZ->get_element(i,l)*MZ->get_element(j,k);
      double delta_ik = (i==k ? 1.0 : 0.0);
      double delta_il = (i==l ? 1.0 : 0.0);
      double delta_jk = (j==k ? 1.0 : 0.0);
      double delta_jl = (j==l ? 1.0 : 0.0);
      
      double Xab_ijkl = r1r1_ik * delta_jl + r1r1_jl * delta_ik - 2.0*r1r2_ijkl;
      Xab_.accumulate_element(ij_ab,kl_ab,Xab_ijkl);

      if (ij_ab != ji_ab) {
        double Xab_jikl = r1r1_jk * delta_il + r1r1_il * delta_jk - 2.0*r1r2_ijlk;
        Xab_.accumulate_element(ji_ab,kl_ab,Xab_jikl);
      }

      if (kl_ab != lk_ab) {
        double Xab_ijlk = r1r1_il * delta_jk + r1r1_jk * delta_il - 2.0*r1r2_ijlk;
        Xab_.accumulate_element(ij_ab,lk_ab,Xab_ijlk);
      }

      if (ij_ab != ji_ab && kl_ab != lk_ab) {
        double Xab_jilk = r1r1_ik * delta_jl + r1r1_jl * delta_ik - 2.0*r1r2_ijkl;
        Xab_.accumulate_element(ji_ab,lk_ab,Xab_jilk);
      }

      if (ij_aa != -1 && kl_aa != -1) {
        double Xaa_ijkl = r1r1_ik * delta_jl + r1r1_jl * delta_ik - 2.0*r1r2_ijkl -
          r1r1_jk * delta_il - r1r1_il * delta_jk + 2.0*r1r2_ijlk;
        Xaa_.accumulate_element(ij_aa,kl_aa,Xaa_ijkl);
      }

    }
  }          
}

void
R12IntEval::r2_contrib_to_X_new_()
{
  unsigned int me = r12info_->msg()->me();

  // compute r_{12}^2 operator in act.occ.pair/act.occ.pair basis
  RefSCMatrix R2 = compute_r2_(r12info_->act_occ_space(),r12info_->act_occ_space());

  if (me != 0)
    return;
  Xab_.accumulate(R2);

  SpatialMOPairIter_eq ij_iter(r12info_->act_occ_space());
  SpatialMOPairIter_eq kl_iter(r12info_->act_occ_space());

  for(kl_iter.start();int(kl_iter);kl_iter.next()) {

    const int kl_aa = kl_iter.ij_aa();
    if (kl_aa == -1)
      continue;
    const int kl_ab = kl_iter.ij_ab();

    for(ij_iter.start();int(ij_iter);ij_iter.next()) {

      const int ij_aa = ij_iter.ij_aa();
      const int ij_ab = ij_iter.ij_ab();
      const int ji_ab = ij_iter.ij_ba();

      if (ij_aa != -1) {
        double Xaa_ijkl = R2.get_element(ij_ab,kl_ab) - R2.get_element(ji_ab,kl_ab);
        Xaa_.accumulate_element(ij_aa,kl_aa,Xaa_ijkl);
      }

    }
  }
}

void
R12IntEval::form_focc_space_()
{
  // compute the Fock matrix between the complement and all occupieds and
  // create the new Fock-weighted space
  if (focc_space_.null()) {
    Ref occ_space = r12info_->occ_space();
    Ref ribs_space = r12info_->ribs_space();
    
    RefSCMatrix F_ri_o = fock_(occ_space,ribs_space,occ_space);
    if (debug_ > 1)
      F_ri_o.print("Fock matrix (RI-BS/occ.)");
    focc_space_ = new MOIndexSpace("Fock-weighted occupied MOs sorted by energy",
                                   occ_space, ribs_space->coefs()*F_ri_o, ribs_space->basis());
  }
}

void
R12IntEval::form_factocc_space_()
{
  // compute the Fock matrix between the complement and active occupieds and
  // create the new Fock-weighted space
  if (factocc_space_.null()) {
    Ref occ_space = r12info_->occ_space();
    Ref act_occ_space = r12info_->act_occ_space();
    Ref ribs_space = r12info_->ribs_space();
    
    RefSCMatrix F_ri_ao = fock_(occ_space,ribs_space,act_occ_space);
    if (debug_ > 1)
      F_ri_ao.print("Fock matrix (RI-BS/act.occ.)");
    factocc_space_ = new MOIndexSpace("Fock-weighted active occupied MOs sorted by energy",
                                      act_occ_space, ribs_space->coefs()*F_ri_ao, ribs_space->basis());
  }
}

void
R12IntEval::form_canonvir_space_()
{
  // Create a complement space to all occupieds
  // Fock operator is diagonal in this space
  if (canonvir_space_.null()) {

    if (r12info_->basis_vir()->equiv(r12info_->basis())) {
      canonvir_space_ = r12info_->vir_space();
      return;
    }

    const Ref mo_space = r12info_->mo_space();
    Ref vir_space = r12info_->vir_space_symblk();
    RefSCMatrix F_vir = fock_(r12info_->occ_space(),vir_space,vir_space);

    int nrow = vir_space->rank();
    double* F_full = new double[nrow*nrow];
    double* F_lowtri = new double [nrow*(nrow+1)/2];
    F_vir->convert(F_full);
    int ij = 0;
    for(int row=0; rowkit());
    F_vir_lt->assign(F_lowtri);
    F_vir = 0;
    delete[] F_full;
    delete[] F_lowtri;

    Ref canonvir_space_symblk = new MOIndexSpace("Virt. MOs symmetry-blocked",
                                                               vir_space, vir_space->coefs()*F_vir_lt.eigvecs(),
                                                               vir_space->basis());
    RefDiagSCMatrix F_vir_evals = F_vir_lt.eigvals();
    canonvir_space_ = new MOIndexSpace("Virt. MOs sorted by energy",
                                       canonvir_space_symblk->coefs(),
                                       canonvir_space_symblk->basis(),
                                       canonvir_space_symblk->integral(),
                                       F_vir_evals, 0, 0,
                                       MOIndexSpace::energy);
  }
}

const int
R12IntEval::tasks_with_ints_(const Ref ints_acc, vector& map_to_twi)
{
  int nproc = r12info_->msg()->n();
  
  // Compute the number of tasks that have full access to the integrals
  // and split the work among them
  int nproc_with_ints = 0;
  for(int proc=0;prochas_access(proc)) nproc_with_ints++;
 
  map_to_twi.resize(nproc);
  int count = 0;
  for(int proc=0;prochas_access(proc)) {
      map_to_twi[proc] = count;
      count++;
    }
      else
        map_to_twi[proc] = -1;

  ExEnv::out0() << indent << "Computing intermediates on " << nproc_with_ints
    << " processors" << endl;
    
  return nproc_with_ints;
}


void
R12IntEval::compute()
{
  if (evaluated_)
    return;
  
  if (r12info_->basis_vir()->equiv(r12info_->basis())) {
    obs_contrib_to_VXB_gebc_vbseqobs_();
    if (debug_ > 1) {
      Vaa_.print("Alpha-alpha V(OBS) contribution");
      Vab_.print("Alpha-beta V(OBS) contribution");
      Xaa_.print("Alpha-alpha X(OBS) contribution");
      Xab_.print("Alpha-beta X(OBS) contribution");
      Baa_.print("Alpha-alpha B(OBS) contribution");
      Bab_.print("Alpha-beta B(OBS) contribution");
    }
    if (r12info_->basis() != r12info_->basis_ri())
      abs1_contrib_to_VXB_gebc_();
    if (debug_ > 1) {
      Vaa_.print("Alpha-alpha V(OBS+ABS) contribution");
      Vab_.print("Alpha-beta V(OBS+ABS) contribution");
      Xaa_.print("Alpha-alpha X(OBS+ABS) contribution");
      Xab_.print("Alpha-beta X(OBS+ABS) contribution");
      Baa_.print("Alpha-alpha B(OBS+ABS) contribution");
      Bab_.print("Alpha-beta B(OBS+ABS) contribution");
    }
  }
  else {
    contrib_to_VXB_gebc_vbsneqobs_();
    compute_dualEmp2_();
    if (include_mp1_)
      compute_dualEmp1_();
  }

  
#if TEST_FOCK
  if (!evaluated_) {
    RefSCMatrix F = fock_(r12info_->occ_space(),r12info_->obs_space(),r12info_->obs_space());
    F.print("Fock matrix in OBS");
    r12info_->obs_space()->evals().print("OBS eigenvalues");

    r12info_->ribs_space()->coefs().print("Orthonormal RI-BS");
    RefSCMatrix S_ri;
    r12info_->compute_overlap_ints(r12info_->ribs_space(),r12info_->ribs_space(),S_ri);
    S_ri.print("Overlap in RI-BS");
    RefSCMatrix F_ri = fock_(r12info_->occ_space(),r12info_->ribs_space(),r12info_->ribs_space());
    F_ri.print("Fock matrix in RI-BS");
    RefSymmSCMatrix F_ri_symm = F_ri.kit()->symmmatrix(F_ri.rowdim());
    int nrow = F_ri.rowdim().n();
    for(int r=0; rocc_space(),r12info_->obs_space(),r12info_->ribs_space());
    F_obs_ri.print("Fock matrix in OBS/RI-BS");
  }
#endif

  if (!ebc_) {
    // These functions assume that virtuals are expanded in the same basis
    // as the occupied orbitals
    if (!r12info_->basis_vir()->equiv(r12info_->basis()))
      throw std::runtime_error("R12IntEval::compute() -- ebc=false is only supported when basis_vir == basis");

    compute_A_simple_();
    Aaa_.scale(2.0);
    Aab_.scale(2.0);
    if (follow_ks_ebcfree_) {
      compute_A_via_commutator_();
      Ac_aa_.scale(2.0);
      Ac_ab_.scale(2.0);
    }
    compute_T2_();
    AT2_contrib_to_V_();
    compute_R_();
    AR_contrib_to_B_();
  }
  
  if (!gbc_) {
    // These functions assume that virtuals are expanded in the same basis
    // as the occupied orbitals
    if (!r12info_->basis_vir()->equiv(r12info_->basis()))
      throw std::runtime_error("R12IntEval::compute() -- gbc=false is only supported when basis_vir == basis");

    compute_B_gbc_1_();
    if (debug_ > 1) {
      Baa_.print("Alpha-alpha B(OBS+ABS+GBC1) contribution");
      Bab_.print("Alpha-beta B(OBS+ABS+GBC1) contribution");
    }
    compute_B_gbc_2_();
    if (debug_ > 1) {
      Baa_.print("Alpha-alpha B(OBS+ABS+GBC1+GBC2) contribution");
      Bab_.print("Alpha-beta B(OBS+ABS+GBC1+GBC2) contribution");
    }
  }

  // Distribute the final intermediates to every node
  globally_sum_intermeds_(true);

  evaluated_ = true;
}

void
R12IntEval::globally_sum_scmatrix_(RefSCMatrix& A, bool to_all_tasks, bool to_average)
{
  Ref msg = r12info_->msg();
  unsigned int ntasks = msg->n();
  // If there's only one task then there's nothing to do
  if (ntasks == 1)
    return;

  const int nelem = A.ncol() * A.nrow();
  double *A_array = new double[nelem];
  A.convert(A_array);
  if (to_all_tasks)
    msg->sum(A_array,nelem,0,-1);
  else
    msg->sum(A_array,nelem,0,0);
  A.assign(A_array);
  if (to_average)
    A.scale(1.0/(double)ntasks);
  if (!to_all_tasks && msg->me() != 0)
    A.assign(0.0);

  delete[] A_array;
}

void
R12IntEval::globally_sum_scvector_(RefSCVector& A, bool to_all_tasks, bool to_average)
{
  Ref msg = r12info_->msg();
  unsigned int ntasks = msg->n();
  // If there's only one task then there's nothing to do
  if (ntasks == 1)
    return;

  const int nelem = A.dim().n();
  double *A_array = new double[nelem];
  A.convert(A_array);
  if (to_all_tasks)
    msg->sum(A_array,nelem,0,-1);
  else
    msg->sum(A_array,nelem,0,0);
  A.assign(A_array);
  if (to_average)
    A.scale(1.0/(double)ntasks);
  if (!to_all_tasks && msg->me() != 0)
    A.assign(0.0);

  delete[] A_array;
}

void
R12IntEval::globally_sum_intermeds_(bool to_all_tasks)
{
  globally_sum_scmatrix_(Vaa_,to_all_tasks);
  globally_sum_scmatrix_(Vab_,to_all_tasks);

  globally_sum_scmatrix_(Xaa_,to_all_tasks);
  globally_sum_scmatrix_(Xab_,to_all_tasks);

  globally_sum_scmatrix_(Baa_,to_all_tasks);
  globally_sum_scmatrix_(Bab_,to_all_tasks);

  if (ebc_ == false) {
    globally_sum_scmatrix_(Aaa_,to_all_tasks);
    globally_sum_scmatrix_(Aab_,to_all_tasks);

    if (follow_ks_ebcfree_) {
      globally_sum_scmatrix_(Ac_aa_,to_all_tasks);
      globally_sum_scmatrix_(Ac_ab_,to_all_tasks);
    }
    
    globally_sum_scmatrix_(T2aa_,to_all_tasks);
    globally_sum_scmatrix_(T2ab_,to_all_tasks);
    
    globally_sum_scmatrix_(Raa_,to_all_tasks);
    globally_sum_scmatrix_(Rab_,to_all_tasks);
  }

  globally_sum_scvector_(emp2pair_aa_,to_all_tasks);
  globally_sum_scvector_(emp2pair_ab_,to_all_tasks);

  if (debug_) {
    ExEnv::out0() << indent << "Collected contributions to the intermediates from all tasks";
    if (to_all_tasks)
      ExEnv::out0() << " and distributed to every task" << endl;
    else
      ExEnv::out0() << " on task 0" << endl;
  }
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
��������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/r12int_eval.h�����������������������������������������������0000644�0013352�0000144�00000027173�10263513636�021606� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// r12int_eval.h
//
// Copyright (C) 2004 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma interface
#endif

#ifndef _chemistry_qc_mbptr12_r12inteval_h
#define _chemistry_qc_mbptr12_r12inteval_h

#include 
#include 
#include 
#include 

namespace sc {

  /** R12IntEval is the top-level class which computes intermediates occuring in linear R12 theories.
      This class is used by all Wavefunction classes that implement linear R12 methods.
  */

class R12IntEval : virtual public SavableState {

  bool evaluated_;

  // Calculation information (number of basis functions, R12 approximation, etc.)
  Ref r12info_;

  // Note that intermediate B is symmetric but is stored as a full matrix to simplify the code
  // that computes asymmetric form of B
  RefSCMatrix Vaa_, Vab_, Xaa_, Xab_, Baa_, Bab_, Aaa_, Aab_, T2aa_, T2ab_;
  RefSCMatrix Ac_aa_, Ac_ab_;
  RefSCMatrix Raa_, Rab_;    // Not sure if I'll compute and keep these explicitly later
  Ref Amps_;  // Amplitudes of various R12-contributed terms in pair functions
  RefSCVector emp2pair_aa_, emp2pair_ab_;
  RefSCDimension dim_ij_aa_, dim_ij_ab_, dim_ij_s_, dim_ij_t_;
  RefSCDimension dim_ab_aa_, dim_ab_ab_;

  bool gbc_;
  bool ebc_;
  LinearR12::ABSMethod abs_method_;
  LinearR12::StandardApproximation stdapprox_;
  bool spinadapted_;
  bool include_mp1_;
  /// should I follow Klopper-Samson approach in the intermediates formulation for the EBC-free method?
  bool follow_ks_ebcfree_;
  int debug_;

  // Map to TwoBodyMOIntsTransform objects that have been computed previously
  typedef std::map > TformMap;
  TformMap tform_map_;
  // Returns pointer to the appropriate transform.
  // If the transform is not found then throw runtime_error
  Ref get_tform_(const std::string&);

  /// Fock-weighted occupied space |i_f> = f_i^R |R>, where R is a function in RI-BS
  Ref focc_space_;
  /// Form Fock-weighted occupied space
  void form_focc_space_();
  /// Fock-weighted active occupied space |i_f> = f_i^R |R>, where R is a function in RI-BS
  Ref factocc_space_;
  /// Form Fock-weighted active occupied space
  void form_factocc_space_();
  /// Space of canonical virtual MOs
  Ref canonvir_space_;
  /// Form space of auxiliary virtuals
  void form_canonvir_space_();

  /// Initialize standard transforms
  void init_tforms_();
  /// Set intermediates to zero + add the "diagonal" contributions
  void init_intermeds_();
  /// Compute r^2 contribution to X
  void r2_contrib_to_X_orig_();
  /// Compute r^2 contribution to X using compute_r2_()
  void r2_contrib_to_X_new_();
  /// Compute  matrix
  RefSCMatrix compute_r2_(const Ref& space1, const Ref& space2);
  /** Compute the Fock matrix between 2 spaces. scale_J and scale_K are used to scale Coulomb
      and exchange contributions */
  RefSCMatrix fock_(const Ref& occ_space, const Ref& bra_space,
                    const Ref& ket_space, double scale_J = 1.0, double scale_K = 1.0);
  /// Compute the coulomb matrix between 2 spaces
  RefSCMatrix coulomb_(const Ref& occ_space, const Ref& bra_space,
                       const Ref& ket_space);
  /// Compute the exchange matrix between 2 spaces
  RefSCMatrix exchange_(const Ref& occ_space, const Ref& bra_space,
                        const Ref& ket_space);

  /// Checkpoint the top-level molecular energy
  void checkpoint_() const;

  /** Compute the number tasks which have access to the integrals.
      map_to_twi is a vector each element of which will hold the
      number of tasks with access to the integrals of lower rank than that task
      (or -1 if the task doesn't have access to the integrals) */
  const int tasks_with_ints_(const Ref ints_acc, vector& map_to_twi);
  
  /** Compute contribution to V, X, and B of the following form:
      0.5 * \bar{g}_{ij}^{pq} * \bar{r}_{pq}^{kl}, where p and q span mospace.
      tform_name is the name of the transform to be used to get the integrals.
      mospace is either space2() or space4() of that transform
  */
  void contrib_to_VXB_a_symm_(const std::string& tform_name);

  /** Compute contribution to V, X, and B of the following form:
      \bar{g}_{ij}^{am} * \bar{r}_{am}^{kl}, where m and a span space1 and space2, respectively.
      tform_name is the name of the transform to be used to get the integrals.
      mospace1 and mospace2 are space2() and space4() of that transform, respectively
  */
  void contrib_to_VXB_a_asymm_(const std::string& tform_name);

  /// Compute OBS contribution to V, X, and B (these contributions are independent of the method)
  void obs_contrib_to_VXB_gebc_vbseqobs_();

  /// Compute 1-ABS contribution to V, X, and B (these contributions are independent of the method)
  void abs1_contrib_to_VXB_gebc_();

  /// Equiv to the sum of above, except for this doesn't assume that VBS is the same as OBS
  void contrib_to_VXB_gebc_vbsneqobs_();

  /// Compute A using the "simple" formula obtained using direct substitution alpha'->a'
  void compute_A_simple_();

  /// Compute A using the standard commutator approach
  void compute_A_via_commutator_();

  /// Compute MP2 T2
  void compute_T2_();

  /// Compute R "intermediate" (r12 integrals in occ-pair/vir-pair basis)
  void compute_R_();

  /// Compute A*T2 contribution to V (needed if EBC is not assumed)
  void AT2_contrib_to_V_();

  /// Compute -2*A*R contribution to B (needed if EBC is not assumed)
  void AR_contrib_to_B_();

  /** Compute the first (rkl^AB fAm rmB^ij)
      contribution to B that vanishes under GBC */
  void compute_B_gbc_1_();
  
  /** Compute the second (rkl^AB rAB^Kj fKi)
      contribution to B that vanishes under GBC */
  void compute_B_gbc_2_();

  /// Compute dual-basis MP2 energy (contribution from doubles to MP2 energy)
  void compute_dualEmp2_();
  
  /// Compute dual-basis MP1 energy (contribution from singles to HF energy)
  void compute_dualEmp1_();
 
  /// This function computes T2 amplitudes
  void compute_T2_vbsneqobs_();

  /** New general function to compute 12|pq> integrals. ipjq_tform
      is the source of the integrals.*/
  void compute_R_vbsneqobs_(const Ref& ipjq_tform,
                            RefSCMatrix& Raa, RefSCMatrix& Rab);

  /** Initialize amplitude objects */
  void compute_amps_();

  /** Sum contributions to SCMatrix A from all nodes and broadcast so
      every node has the correct SCMatrix. If to_all_tasks is false, then
      collect all contributions to task 0 and zero out the matrix on other tasks,
      otherwise distribute the sum to every task. If to_average is true then
      each result is scaled by the inverse of the number of tasks. */
  void globally_sum_scmatrix_(RefSCMatrix& A, bool to_all_tasks = false, bool to_average = false);

  /** Sum contributions to SCVector A from all nodes and broadcast so
      every node has the correct SCVector. If to_all_tasks is false, then
      collect all contributions to task 0 and zero out the matrix on other tasks,
      otherwise distribute the sum to every task. If to_average is true then 
      each result is scaled by the inverse of the number of tasks. */
  void globally_sum_scvector_(RefSCVector& A, bool to_all_tasks = false, bool to_average = false);

  /** Sum contributions to the intermediates from all nodes and broadcast so
      every node has the correct matrices. If to_all_tasks is false, then
      collect all contributions to task 0 and zero out the matrix on other tasks,
      otherwise distribute the sum to every task. */
  void globally_sum_intermeds_(bool to_all_tasks = false);

public:
  R12IntEval(StateIn&);
  /** Constructs R12IntEval. If follow_ks_ebcfree is true then follow formalism of Klopper and Samson
      to compute EBC-free MP2-R12 energy. */
  R12IntEval(const Ref& info, bool gbc = true, bool ebc = true,
             LinearR12::ABSMethod abs_method = LinearR12::ABS_CABSPlus,
             LinearR12::StandardApproximation stdapprox = LinearR12::StdApprox_Ap,
             bool follow_ks_ebcfree = false);
  ~R12IntEval();

  void save_data_state(StateOut&);
  virtual void obsolete();

  void include_mp1(bool include_mp1);
  void set_debug(int debug);
  void set_dynamic(bool dynamic);
  void set_print_percent(double print_percent);
  void set_memory(size_t nbytes);

  const bool gbc() const { return gbc_; }
  const bool ebc() const { return ebc_; }
  const LinearR12::StandardApproximation stdapprox() const { return stdapprox_; }
  bool follow_ks_ebcfree() const { return follow_ks_ebcfree_; }

  Ref r12info() const;
  RefSCDimension dim_oo_aa() const;
  RefSCDimension dim_oo_ab() const;
  RefSCDimension dim_oo_s() const;
  RefSCDimension dim_oo_t() const;
  RefSCDimension dim_vv_aa() const;
  RefSCDimension dim_vv_ab() const;

  /// This function causes the intermediate matrices to be computed.
  virtual void compute();

  /// Returns alpha-alpha block of the V intermediate matrix.
  RefSCMatrix V_aa();
  /// Returns alpha-alpha block of the X intermediate matrix.
  RefSCMatrix X_aa();
  /// Returns alpha-alpha block of the B intermediate matrix.
  RefSymmSCMatrix B_aa();
  /// Returns alpha-alpha block of the A intermediate matrix. Returns 0 if EBC is assumed.
  RefSCMatrix A_aa();
  /// Returns alpha-alpha block of the A intermediate matrix. Returns 0 if EBC is assumed.
  RefSCMatrix Ac_aa();
  /// Returns alpha-alpha block of the MP2 T2 matrix. Returns 0 if EBC is assumed.
  RefSCMatrix T2_aa();
  /// Returns alpha-beta block of the V intermediate matrix.
  RefSCMatrix V_ab();
  /// Returns alpha-beta block of the X intermediate matrix.
  RefSCMatrix X_ab();
  /// Returns alpha-beta block of the B intermediate matrix.
  RefSymmSCMatrix B_ab();
  /// Returns alpha-beta block of the A intermediate matrix. Returns 0 if EBC is assumed
  RefSCMatrix A_ab();
  /// Returns alpha-beta block of the A intermediate matrix. Returns 0 if EBC is assumed
  RefSCMatrix Ac_ab();
  /// Returns alpha-beta block of the MP2 T2 matrix. Returns 0 if EBC is assumed
  RefSCMatrix T2_ab();
  /// Returns alpha-alpha MP2 pair energies.
  RefSCVector emp2_aa();
  /// Returns alpha-beta MP2 pair energies.
  RefSCVector emp2_ab();
  /// Returns amplitudes of pair correlation functions
  Ref amps();

  RefDiagSCMatrix evals() const;  
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:


mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/ri_basis.cc0000644001335200001440000004603610273737747021424 0ustar  cljanssusers//
// ri_basis.cc
//
// Copyright (C) 2004 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace sc;
using namespace std;

void
R12IntEvalInfo::construct_ri_basis_(bool safe)
{
  if (bs_aux_->equiv(bs_)) {
    bs_ri_ = bs_;
    if (abs_method_ == LinearR12::ABS_CABS ||
	abs_method_ == LinearR12::ABS_CABSPlus)
      throw std::runtime_error("R12IntEvalInfo::construct_ri_basis_ -- ABS methods CABS and CABS+ can only be used when ABS != OBS");
  }
  else {
    switch(abs_method_) {
      case LinearR12::ABS_ABS:
	construct_ri_basis_ks_(safe);
	break;
      case LinearR12::ABS_ABSPlus:
	construct_ri_basis_ksplus_(safe);
	break;
      case LinearR12::ABS_CABS:
	construct_ri_basis_ev_(safe);
	break;
      case LinearR12::ABS_CABSPlus:
	construct_ri_basis_evplus_(safe);
	break;
      default:
	throw std::runtime_error("R12IntEvalInfo::construct_ri_basis_ -- invalid ABS method");
    }
  }
}

void
R12IntEvalInfo::construct_ri_basis_ks_(bool safe)
{
  bs_ri_ = bs_aux_;
  if (!abs_spans_obs_()) {
    ExEnv::out0() << endl << indent << "WARNING: the auxiliary basis is not safe to use with the given orbital basis" << endl << endl;
    if (safe)
      throw std::runtime_error("R12IntEvalInfo::construct_ri_basis_ks_ -- auxiliary basis is not safe to use with the given orbital basis");
  }
}

void
R12IntEvalInfo::construct_ri_basis_ksplus_(bool safe)
{
  GaussianBasisSet& abs = *(bs_aux_.pointer());
  bs_ri_ = abs + bs_;
  construct_orthog_ri_();
}

void
R12IntEvalInfo::construct_ri_basis_ev_(bool safe)
{
  bs_ri_ = bs_aux_;
  if (!abs_spans_obs_()) {
    ExEnv::out0() << endl << indent << "WARNING: the auxiliary basis is not safe to use with the given orbital basis" << endl << endl;
    if (safe)
      throw std::runtime_error("R12IntEvalInfo::construct_ri_basis_ev_ -- auxiliary basis is not safe to use with the given orbital basis");
  }
  construct_ortho_comp_svd_();
}

void
R12IntEvalInfo::construct_ri_basis_evplus_(bool safe)
{
  GaussianBasisSet& abs = *(bs_aux_.pointer());
  bs_ri_ = abs + bs_;
  construct_ortho_comp_svd_();
}

void
R12IntEvalInfo::construct_orthog_aux_()
{
  if (abs_space_.nonnull())
    return;

  abs_space_ = orthogonalize("ABS", bs_aux_, integral(), ref_->orthog_method(), ref_->lindep_tol(), nlindep_aux_);

  if (bs_aux_ == bs_ri_)
    ribs_space_ = abs_space_;
}

void
R12IntEvalInfo::construct_orthog_vir_()
{
  if (vir_space_.nonnull())
    return;

  if (bs_ == bs_vir_) {
    // If virtuals are from the same space as occupieds, then everything is easy
    vir_space_ = new MOIndexSpace("unoccupied MOs sorted by energy", mo_space_->coefs(),
                                  mo_space_->basis(), mo_space_->integral(),
                                  mo_space_->evals(), nocc_, 0);
    // If virtuals are from the same space as occupieds, then everything is easy
    vir_space_symblk_ = new MOIndexSpace("unoccupied MOs symmetry-blocked", mo_space_->coefs(),
                                         mo_space_->basis(), mo_space_->integral(),
                                         mo_space_->evals(), nocc_, 0, MOIndexSpace::symmetry);

    if (nfzv_ == 0)
      act_vir_space_ = vir_space_;
    else
      act_vir_space_ = new MOIndexSpace("active unoccupied MOs sorted by energy", mo_space_->coefs(),
                                  mo_space_->basis(), mo_space_->integral(),
                                  mo_space_->evals(), nocc_, nfzv_);
    nlindep_vir_ = 0;
  }
  else {
    // This is a set of orthonormal functions that span VBS
    Ref vir_space = orthogonalize("VBS", bs_vir_, integral(), ref_->orthog_method(), ref_->lindep_tol(), nlindep_vir_);
    // Now project out occupied MOs
    vir_space_symblk_ = orthog_comp(occ_space_symblk_, vir_space, "VBS", ref_->lindep_tol());

    // Design flaw!!! Need to compute Fock matrix right here but can't since Fock is built into R12IntEval
    // Need to move all relevant code outside of MBPT2-R12 code
    if (nfzv_ != 0)
      throw std::runtime_error("R12IntEvalInfo::construct_orthog_vir_() -- nfzv_ != 0 is not allowed yet");
    vir_space_ = vir_space_symblk_;
    act_vir_space_ = vir_space_symblk_;
  }
}

void
R12IntEvalInfo::construct_orthog_ri_()
{
  if (bs_ri_.null())
    throw std::runtime_error("R12IntEvalInfo::construct_orthog_ri_ -- RI basis has not been set yet");
  if (bs_aux_ == bs_ri_)
    construct_orthog_aux_();
  if (ribs_space_.nonnull())
    return;

  ribs_space_ = orthogonalize("RI-BS", bs_ri_, integral(), ref_->orthog_method(), ref_->lindep_tol(), nlindep_ri_);
}

bool
R12IntEvalInfo::abs_spans_obs_()
{
  construct_orthog_aux_();

  // Compute the bumber of linear dependencies in OBS+ABS
  GaussianBasisSet& abs = *(bs_aux_.pointer());
  Ref ri_basis = abs + bs_;
  int nlindep_ri = 0;
  if (bs_ri_.nonnull() && ri_basis->equiv(bs_ri_)) {
    construct_orthog_ri_();
    nlindep_ri = nlindep_ri_;
  }
  else {
    Ref ribs_space = orthogonalize("OBS+ABS", ri_basis, integral(), ref_->orthog_method(), ref_->lindep_tol(), nlindep_ri);
  }

  if (nlindep_ri - nlindep_aux_ - mo_space_->rank() == 0)
    return true;
  else
    return false;
}

/////////////////////////////////////////////////////////////////////////////

void
R12IntEvalInfo::construct_ortho_comp_svd_()
{
   construct_orthog_aux_();
   construct_orthog_vir_();
   construct_orthog_ri_();

   if (debug_ > 1) {
     occ_space_symblk_->coefs().print("Occupied MOs (symblocked)");
     vir_space_symblk_->coefs().print("Virtual MOs (symblocked)");
     obs_space_->coefs().print("All MOs");
     act_occ_space_->coefs().print("Active occupied MOs");
     act_vir_space_->coefs().print("Active virtual MOs");
     ribs_space_->coefs().print("Orthogonal RI-BS");
   }

   ribs_space_ = orthog_comp(occ_space_symblk_, ribs_space_, "RI-BS", ref_->lindep_tol());
   ribs_space_ = orthog_comp(vir_space_symblk_, ribs_space_, "RI-BS", ref_->lindep_tol());
}

Ref
R12IntEvalInfo::orthogonalize(const std::string& name, const Ref& bs,
                              const Ref& ints,
                              OverlapOrthog::OrthogMethod orthog_method, double lindep_tol,
                              int& nlindep)
{
  // Make an Integral and initialize with bs_aux
  Ref integral = ints->clone();
  integral->set_basis(bs);
  Ref plist = integral->petite_list();
  Ref ov_engine = integral->overlap();

  // form skeleton s matrix
  Ref matrixkit = bs->matrixkit();
  RefSymmSCMatrix s(bs->basisdim(), matrixkit);
  Ref ov =
    new OneBodyIntOp(new SymmOneBodyIntIter(ov_engine, plist));

  s.assign(0.0);
  s.element_op(ov);
  ov=0;
  //if (debug_ > 1) {
  //  std::string s_label = "AO skeleton overlap (" + name + "/" + name + ")";
  //  s.print(s_label.c_str());
  //}

  // then symmetrize it
  RefSCDimension sodim = plist->SO_basisdim();
  Ref so_matrixkit = bs->so_matrixkit();
  RefSymmSCMatrix overlap(sodim, so_matrixkit);
  plist->symmetrize(s,overlap);

  // and clean up a bit
  ov_engine = 0;
  s = 0;

  //
  // Compute orthogonalizer for bs
  //
  ExEnv::out0() << indent << "Orthogonalizing basis for space " << name << ":" << endl << incindent;
  OverlapOrthog orthog(orthog_method,
                       overlap,
                       so_matrixkit,
                       lindep_tol,
                       0);
  RefSCMatrix orthog_so = orthog.basis_to_orthog_basis();
  orthog_so = orthog_so.t();
  RefSCMatrix orthog_ao = plist->evecs_to_AO_basis(orthog_so);
  orthog_so = 0;
  ExEnv::out0() << decindent;

  nlindep = orthog.nlindep();
  Ref space = new MOIndexSpace(name,orthog_ao,bs,integral);

  return space;
}


Ref
R12IntEvalInfo::orthog_comp(const Ref& space1, const Ref& space2,
                            const std::string& name, double lindep_tol)
{
  if (!space1->integral()->equiv(space2->integral()))
    throw ProgrammingError("Two MOIndexSpaces use incompatible Integral factories");
  // Both spaces must be ordered in the same way
  if (space1->moorder() != space2->moorder())
    throw std::runtime_error("R12IntEvalInfo::orthog_comp() -- space1 and space2 are ordered differently ");

  ExEnv::out0() << indent
                << "SVD-projecting out " << space1->name() << " out of " << space2->name()
                << " to obtain space " << name << endl << incindent;

  // C12 = C1 * S12 * C2
  RefSCMatrix C12;
  compute_overlap_ints(space1,space2,C12);

  //
  // SVDecompose C12 = U Sigma V and throw out columns of V
  //
  Ref ao_matrixkit = space1->basis()->matrixkit();
  Ref so_matrixkit = space1->basis()->so_matrixkit();
  int nblocks = C12.nblock();
  const double toler = lindep_tol;
  double min_sigma = 1.0;
  double max_sigma = 0.0;
  int* nvec_per_block = new int[nblocks];
  // basis for orthogonal complement is a vector of nvecs by nbasis2
  // we don't know nvecs yet, so use rank2
  RefSCMatrix orthog2 = space2->coefs();
  int rank2 = orthog2.coldim().n();
  int nbasis2 = orthog2.rowdim().n();
  double* vecs = new double[rank2 * nbasis2];
  int nlindep = 0;

  int v_offset = 0;
  for(int b=0; bblocks()->subdim(b);
    RefSCDimension cold = C12.coldim()->blocks()->subdim(b);
    int nrow = rowd.n();
    int ncol = cold.n();
    if (nrow && ncol) {

      RefSCMatrix C12_b = C12.block(b);
      RefSCDimension sigd = nrow < ncol ? rowd : cold;
      int nsigmas = sigd.n();

      RefSCMatrix U(rowd, rowd, ao_matrixkit);
      RefSCMatrix V(cold, cold, ao_matrixkit);
      RefDiagSCMatrix Sigma(sigd, ao_matrixkit);

      // C12_b.svd(U,Sigma,V);
      exp::lapack_svd(C12_b,U,Sigma,V);

      // Transform V into AO basis. Vectors are in rows
      RefSCMatrix orthog2_b = orthog2.block(b);
      V = V * orthog2_b.t();

      // Figure out how many sigmas are too small, i.e. how many vectors from space2 overlap
      // only weakly with space1.
      // NOTE: Sigma values returned by svd() are in descending order
      int nzeros = 0;
      for(int s=0; s max_sigma)
          max_sigma = sigma;
      }

      // number of vectors that span the orthogonal space
      nvec_per_block[b] = nzeros + ncol - nsigmas;
      nlindep += nsigmas - nzeros;

      if (nvec_per_block[b]) {
        int v_first = nsigmas - nzeros;
        int v_last = ncol - 1;
        double* v_ptr = vecs + v_offset*nbasis2;
        RefSCMatrix vtmp = V.get_subblock(v_first,v_last,0,nbasis2-1);
        vtmp.convert(v_ptr);
      }
    }
    else {
      nvec_per_block[b] = ncol;

      if (nvec_per_block[b]) {
        RefSCMatrix orthog2_b = orthog2.block(b);
        orthog2_b = orthog2_b.t();
        double* v_ptr = vecs + v_offset*nbasis2;
        orthog2_b.convert(v_ptr);
      }
    }

    v_offset += nvec_per_block[b];
  }

  // Modify error message
  if (v_offset == 0) {
    const std::string errmsg = "R12IntEvalInfo::orthog_comp() -- " + space2->name()
    + " has null projection on orthogonal complement to " + space2->name()
    + "Modify/increase basis for " + space2->name() + ".";
    throw std::runtime_error(errmsg.c_str());
  }

  // convert vecs into orthog2
  // modify for the dimension
  RefSCDimension orthog_dim = new SCDimension(v_offset, nblocks, nvec_per_block, "");
  for(int b=0; bblocks()->set_subdim(b, new SCDimension(nvec_per_block[b]));
  RefSCMatrix orthog_vecs(orthog_dim,orthog2.rowdim(),so_matrixkit);
  orthog_vecs.assign(vecs);
  orthog2 = orthog_vecs.t();

  ExEnv::out0() << indent
    << nlindep << " basis function"
    << (nlindep>1?"s":"")
    << " projected out of " << space2->name() << "."
    << endl;
  ExEnv::out0() << indent
    << "n(basis):        ";
  for (int i=0; iblocks()->nblock(); i++) {
    ExEnv::out0() << scprintf(" %5d", orthog_dim->blocks()->size(i));
  }
  ExEnv::out0() << endl;
  ExEnv::out0() << indent
    << "Maximum singular value = "
    << max_sigma << endl
    << indent
    << "Minimum singular value = "
    << min_sigma << endl;
  ExEnv::out0() << decindent;

  delete[] vecs;
  delete[] nvec_per_block;

  Ref orthog_comp_space = new MOIndexSpace(name,orthog2,space2->basis(),space2->integral());
  
  return orthog_comp_space;
}


Ref
R12IntEvalInfo::gen_project(const Ref& space1, const Ref& space2,
                            const std::string& name, double lindep_tol)
{
  //
  // Projection works as follows:
  // 1) Compute overlap matrix between orthonormal spaces 1 and 2: C12 = C1 * S12 * C2
  // 2) SVDecompose C12 = U Sigma V^t, throw out (near)singular triplets
  // 3) Projected vectors (in AO basis) are X2 = C2 * V * Sigma^{-1} * U^t, where Sigma^{-1} is the generalized inverse
  //
  
  // Check integral factories
  if (!space1->integral()->equiv(space2->integral()))
    throw ProgrammingError("Two MOIndexSpaces use incompatible Integral factories");
  // Both spaces must be ordered in the same way
  if (space1->moorder() != space2->moorder())
    throw std::runtime_error("R12IntEvalInfo::orthog_comp() -- space1 and space2 are ordered differently ");

  ExEnv::out0() << indent
                << "Projecting " << space1->name() << " onto " << space2->name()
                << " exactly to obtain space " << name << endl << incindent;

  // C12 = C1 * S12 * C2
  RefSCMatrix C12;
  compute_overlap_ints(space1,space2,C12);
  C12.print("C12 matrix");

  // Check dimensions of C12 to make sure that projection makes sense
  
  
  Ref ao_matrixkit = space1->basis()->matrixkit();
  Ref so_matrixkit = space1->basis()->so_matrixkit();
  int nblocks = C12.nblock();
  const double toler = lindep_tol;
  double min_sigma = 1.0;
  double max_sigma = 0.0;
  int* nvec_per_block = new int[nblocks];

  // projected vectors are a matrix of nvecs by nbasis2
  // we don't know nvecs yet, so use rank1
  RefSCMatrix C1 = space1->coefs();
  RefSCMatrix C2 = space2->coefs();
  int rank1 = space1->coefs()->ncol();
  int nbasis2 = C2->nrow();
  double* vecs = new double[rank1 * nbasis2];
  int nweakovlp = 0;

  int v_offset = 0;
  for(int b=0; bblocks()->subdim(b);
    RefSCDimension cold = C12.coldim()->blocks()->subdim(b);
    int nrow = rowd.n();
    int ncol = cold.n();
    
    // Cannot project if rank of the target space is smaller than the rank of the source space
    if (nrow > ncol)
      throw std::runtime_error("R12IntEvalInfo::svd_project() -- rank of the target space is smaller than the rank of the source space");
    
    if (nrow && ncol) {

      RefSCMatrix C12_b = C12.block(b);
      RefSCDimension sigd = rowd;
      int nsigmas = sigd.n();

      RefSCMatrix U(rowd, rowd, ao_matrixkit);
      RefSCMatrix V(cold, cold, ao_matrixkit);
      RefDiagSCMatrix Sigma(sigd, ao_matrixkit);
      
      //
      // Compute C12 = U * Sigma * V
      //
      /* C12_b.svd(U,Sigma,V); */
      exp::lapack_svd(C12_b,U,Sigma,V);

      // Figure out how many sigmas are too small, i.e. how many vectors from space2 overlap
      // only weakly with space1.
      // NOTE: Sigma values returned by svd() are in descending order
      int nzeros = 0;
      for(int s=0; s max_sigma)
          max_sigma = sigma;
      }

      // number of vectors that span the projected space
      nvec_per_block[b] = nsigmas - nzeros;
      if (nvec_per_block[b] < nrow)
        throw std::runtime_error("R12IntEvalInfo::gen_project() -- space 1 is not fully spanned by space 2");
      nweakovlp += nzeros + ncol - nrow;

      if (nvec_per_block[b]) {
        int s_first = 0;
        int s_last = nvec_per_block[b]-1;
        RefSCMatrix vtmp = V.get_subblock(s_first,s_last,0,ncol-1);
        RefSCDimension rowdim = vtmp.rowdim();
        RefDiagSCMatrix stmp = vtmp.kit()->diagmatrix(rowdim);
        for(int i=0; i1?"s":"")
    << " in " << space2->name() << " did not overlap significantly with "
    << space1->name() << "." << endl;
  ExEnv::out0() << indent
    << "n(basis):        ";
  for (int i=0; iblocks()->nblock(); i++) {
    ExEnv::out0() << scprintf(" %5d", proj.coldim()->blocks()->size(i));
  }
  ExEnv::out0() << endl;
  ExEnv::out0() << indent
    << "Maximum singular value = "
    << max_sigma << endl
    << indent
    << "Minimum singular value = "
    << min_sigma << endl;
  ExEnv::out0() << decindent;

  delete[] vecs;
  delete[] nvec_per_block;

  Ref proj_space = new MOIndexSpace(name,proj,space2->basis(),space2->integral());

  RefSCMatrix S12;  compute_overlap_ints(space1,proj_space,S12);
  S12.print("Check: overlap between space1 and projected space");
  
  return proj_space;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/svd.cc0000644001335200001440000001700010205204363020364 0ustar  cljanssusers//
// svd.cc
//
// Copyright (C) 2005 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

namespace sc {

  namespace exp {

    /** Uses LAPACK's DGESVD to perform SVD of A:
        A = U * Sigma * V
    */
    void lapack_svd(const RefSCMatrix& A,
                    RefSCMatrix& U,
                    RefDiagSCMatrix& Sigma,
                    RefSCMatrix& V)
    {
      /*
        In terms of C matrixes, Fortran77 call is to compute SVD of A^t

          A^t = V^t * Sigma^t * U^t

        DGESVD uses notation A = U * Sigma * Vt, hence the C-F77 correspondence is as follows:

        C     F77
       ---    ---
        A      A^t
        V      U
        Sigma  Sigma
        U      Vt

      */
      int m = A.nrow();
      int n = A.ncol();
      int nsigma = m 0 && info <= n)
          throw std::runtime_error("lapack_linsolv_symmnondef() -- matrix A has factors which are exactly zero");
        if (info == n + 1)
          throw std::runtime_error("lapack_linsolv_symmnondef() -- matrix A is singular");
        if (info < 0)
          throw std::runtime_error("lapack_linsolv_symmnondef() -- one of the arguments to F77_DSPSVX is invalid");
      }
      else {
        X.assign(XX);

        delete[] ferr;
        delete[] berr;
        delete[] work;
        delete[] iwork;

        delete[] AP;
        delete[] AFP;
        delete[] BB;
        delete[] XX;
      }
    }

    /** Uses LAPACK's DSPSVX to solve symmetric non-definite linear system AX = B, where B is a RefSCMatrix.
        Dimensions of X and B must match.
    */
    void lapack_linsolv_symmnondef(const RefSymmSCMatrix& A,
                                   RefSCMatrix& X,
                                   const RefSCMatrix& B)
    {
      int n = A.n();
      int nrhs = B.ncol();
      if (n != B.nrow())
        throw std::runtime_error("lapack_linsolv_symmnondef() -- dimensions of A and B do not match");
      if (n != X.nrow())
        throw std::runtime_error("lapack_linsolv_symmnondef() -- dimensions of A and X do not match");
      if (X.ncol() != nrhs)
        throw std::runtime_error("lapack_linsolv_symmnondef() -- dimensions of B and X do not match");

      // convert A to packed upper triangular form
      int ntri = n*(n+1)/2;
      double* AP = new double[ntri];
      A.convert(AP);
      double* AFP = new double[ntri];
      int* ipiv = new int[n];
      double* BB = new double[nrhs*n];
      B.t().convert(BB);
      double* XX = new double[nrhs*n];

      char fact = 'N';
      char uplo = 'U';
      double rcond = 0.0;
      double* ferr = new double[nrhs];
      double* berr = new double[nrhs];
      double* work = new double[3*n];
      int* iwork = new int[n];
      int info = 0;
      
      F77_DSPSVX(&fact, &uplo, &n, &nrhs, AP, AFP, ipiv, BB, &n, XX, &n, &rcond, ferr, berr, work, iwork, &info);

      if (info) {
        
        delete[] ferr;
        delete[] berr;
        delete[] work;
        delete[] iwork;

        delete[] AP;
        delete[] AFP;
        delete[] BB;
        delete[] XX;

        if (info > 0 && info <= n)
          throw std::runtime_error("lapack_linsolv_symmnondef() -- matrix A has factors which are exactly zero");
        if (info == n + 1)
          throw std::runtime_error("lapack_linsolv_symmnondef() -- matrix A is singular");
        if (info < 0)
          throw std::runtime_error("lapack_linsolv_symmnondef() -- one of the arguments to F77_DSPSVX is invalid");
      }
      else {
        RefSCMatrix Xt = X.t();
        Xt.assign(XX);
        X = Xt.t();
        Xt = 0;

        delete[] ferr;
        delete[] berr;
        delete[] work;
        delete[] iwork;

        delete[] AP;
        delete[] AFP;
        delete[] BB;
        delete[] XX;
      }
    }

  };
  
};

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/svd.h0000644001335200001440000000407510203215535020237 0ustar  cljanssusers//
// svd.h
//
// Copyright (C) 2005 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma interface
#endif

#ifndef _chemistry_qc_mbptr12_svd_h
#define _chemistry_qc_mbptr12_svd_h

#include 

using namespace std;

namespace sc {

  namespace exp {

    /** Uses LAPACK's DGESVD to perform SVD of A:
        A = U * Sigma * V
    */
    void lapack_svd(const RefSCMatrix& A,
                    RefSCMatrix& U,
                    RefDiagSCMatrix& Sigma,
                    RefSCMatrix& V);

    /** Uses LAPACK's DSPSVX to solve symmetric non-definite linear system AX = B, where
        B is a single vector
    */
    void lapack_linsolv_symmnondef(const RefSymmSCMatrix& A,
                                   RefSCVector& X,
                                   const RefSCVector& B);

    /** Uses LAPACK's DSPSVX to solve symmetric non-definite linear system AX = B, where
        B is a set of vectors
    */
    void lapack_linsolv_symmnondef(const RefSymmSCMatrix& A,
                                   RefSCMatrix& X,
                                   const RefSCMatrix& B);

  }
}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:


�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/transform_123inds.cc����������������������������������������0000644�0013352�0000144�00000045263�10264574061�023074� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// transform_123inds.cc
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

#define PRINT1Q 0
#define PRINT2Q 0
#define PRINT_NUM_TE_TYPES 1

// The FAST_BUT_WRONG flags is useful for exercising the communications
// layer.  It causes the first and second quarter transformation to be
// omitted, but all communication is still performed.  This permits
// problems in communications libraries to be more quickly identified.
#define FAST_BUT_WRONG 0

TwoBodyMOIntsTransform_123Inds::TwoBodyMOIntsTransform_123Inds(
  const Ref& tform, int mythread, int nthread,
  const Ref& lock, const Ref &tbint, double tol, int debug) :
  tform_(tform), mythread_(mythread), nthread_(nthread), lock_(lock), tbint_(tbint),
  tol_(tol), debug_(debug)
{
  timer_ = new RegionTimer();
  aoint_computed_ = 0;
  ni_ = tform_->batchsize();
  i_offset_ = 0;
}

TwoBodyMOIntsTransform_123Inds::~TwoBodyMOIntsTransform_123Inds()
{
  timer_ = 0;
}

/*
  Distribute work by SR
  
   for all PQ
    compute unique (PQ|RS)
    transform to (RS|IM) where M are all AOs for basis set 2
   end PQ

   use BLAS to transform each rsIM to rsIX
   transform RSIX to IJXS and accumulate to the tasks that holds respective ij-pairs.

  end SR
*/

void
TwoBodyMOIntsTransform_123Inds::run()
{
  Ref mem = tform_->mem();
  Ref msg = tform_->msg();
  Ref ints_acc = tform_->ints_acc();
  const int me = msg->me();
  const int nproc = msg->n();
  Ref space1 = tform_->space1();
  Ref space2 = tform_->space2();
  Ref space3 = tform_->space3();
  Ref space4 = tform_->space4();

  Ref bs1 = space1->basis();
  Ref bs2 = space2->basis();
  Ref bs3 = space3->basis();
  Ref bs4 = space4->basis();
  const bool bs1_eq_bs2 = (bs1 == bs2);
  const bool bs3_eq_bs4 = (bs3 == bs4);

  const bool dynamic = tform_->dynamic();
  const double print_percent = tform_->print_percent();

  const int ni = ni_;
  const int rank1 = space1->rank();
  const int rank2 = space2->rank();
  const int rank3 = space3->rank();
  const int nfuncmax1 = bs1->max_nfunction_in_shell();
  const int nfuncmax2 = bs2->max_nfunction_in_shell();
  const int nfuncmax3 = bs3->max_nfunction_in_shell();
  const int nfuncmax4 = bs4->max_nfunction_in_shell();
  const int nsh1 = bs1->nshell();
  const int nsh2 = bs2->nshell();
  const int nsh3 = bs3->nshell();
  const int nsh4 = bs4->nshell();
  const int nbasis1 = bs1->nbasis();
  const int nbasis2 = bs2->nbasis();
  const int nbasis3 = bs3->nbasis();
  const int nbasis4 = bs4->nbasis();
  double dtol = pow(2.0,tol_);
  const size_t memgrp_blksize = tform_->memgrp_blksize()/sizeof(double);

  double** vector1 = new double*[nbasis1];
  double** vector2 = new double*[nbasis2];
  double** vector3 = new double*[nbasis3];
  vector1[0] = new double[rank1*nbasis1];
  vector2[0] = new double[rank2*nbasis2];
  vector3[0] = new double[rank3*nbasis3];
  for(int i=1; icoefs().convert(vector1);
  space2->coefs().convert(vector2);
  space3->coefs().convert(vector3);

  /*-------------------------------------------------------------
    Find integrals buffers to 1/r12, r12, and [r12,T1] integrals
   -------------------------------------------------------------*/
  const int num_te_types = tform_->num_te_types();
  const double *intbuf[TwoBodyInt::num_tbint_types];
  intbuf[TwoBodyInt::eri] = tbint_->buffer(TwoBodyInt::eri);
  intbuf[TwoBodyInt::r12] = tbint_->buffer(TwoBodyInt::r12);
  intbuf[TwoBodyInt::r12t1] = tbint_->buffer(TwoBodyInt::r12t1);
  intbuf[TwoBodyInt::r12t2] = tbint_->buffer(TwoBodyInt::r12t2);

  /*-----------------------------------------------------
    Allocate buffers for partially transformed integrals
   -----------------------------------------------------*/
  double *ijsx_contrib;  // local contributions to integral_ijsx
  double *ijrx_contrib;  // local contributions to integral_ijrx
  double **rsiq_ints = new double*[num_te_types];     // quarter-transformed integrals for each RS pair
  double **rsix_ints = new double*[num_te_types];     // 2 quarter-transformed integrals for each RS pair
  for(int te_type=0;te_typemalloc_local_double(rank2*nfuncmax4);
  if (bs3_eq_bs4)
    ijrx_contrib  = mem->malloc_local_double(rank2*nfuncmax4);
  else
    ijrx_contrib  = NULL;
  
  /*-----------------------------
    Initialize work distribution
   -----------------------------*/
  DistShellPair shellpairs(msg,nthread_,mythread_,lock_,bs4,bs3,dynamic,
                           tform_->shell_pair_data());
  shellpairs.set_debug(debug_);
  if (debug_) shellpairs.set_print_percent(print_percent/10.0);
  else shellpairs.set_print_percent(print_percent);
  int work_per_thread = bs3_eq_bs4 ? 
    ((nsh3*(nsh3+1))/2)/(nproc*nthread_) :
    (nsh3*nsh4)/(nproc*nthread_) ;
  int print_interval = work_per_thread/100;
  int time_interval = work_per_thread/10;
  int print_index = 0;
  if (print_interval == 0) print_interval = 1;
  if (time_interval == 0) time_interval = 1;
  if (work_per_thread == 0) work_per_thread = 1;

  if (debug_) {
    lock_->lock();
    ExEnv::outn() << scprintf("%d:%d: starting get_task loop",me,mythread_) << endl;
    lock_->unlock();
  }

  Ref p4list
    = construct_gpetite(bs1,bs2,bs3,bs4);

#if FAST_BUT_WRONG
  for(int te_type=0;te_type= R always (see sc::DistShellPair)
    int nr = bs3->shell(R).nfunction();
    int r_offset = bs3->shell_to_function(R);
    
    int ns = bs4->shell(S).nfunction();
    int s_offset = bs4->shell_to_function(S);
    
    int nrs = nr*ns;

    if (debug_ > 1 && (print_index++)%print_interval == 0) {
      lock_->lock();
      ExEnv::outn() << scprintf("%d:%d: (PQ|%d %d) %d%%",
			       me,mythread_,R,S,(100*print_index)/work_per_thread)
		   << endl;
      lock_->unlock();
    }
    if (debug_ > 1 && (print_index)%time_interval == 0) {
      lock_->lock();
      ExEnv::outn() << scprintf("timer for %d:%d:",me,mythread_) << endl;
      timer_->print();
      lock_->unlock();
    }

#if !FAST_BUT_WRONG
    // Zero out 1 q.t. storage
    for(int te_type=0;te_typeshell(P).nfunction();
      int p_offset = bs1->shell_to_function(P);

      int Qmax = (bs1_eq_bs2 ? P : nsh2-1);
      for (int Q=0; Q<=Qmax; Q++) {
	int nq = bs2->shell(Q).nfunction();
	int q_offset = bs2->shell_to_function(Q);
        
	// check if symmetry unique and compute degeneracy
	int deg = p4list->in_p4(P,Q,R,S);
	if (deg == 0)
	  continue;
	double symfac = (double) deg;

        if (tbint_->log2_shell_bound(P,Q,R,S) < tol_) {
          continue;  // skip shell quartets less than tol
	}

        aoint_computed_++;

        timer_->enter("AO integrals");
        tbint_->compute_shell(P,Q,R,S);
        timer_->exit("AO integrals");

        timer_->enter("1. q.t.");

        // Begin first quarter transformation;
        // generate (iq|rs) for i active
        // if bs1_eq_bs2 then (ip|rs) are also generated
        // store the integrals as rsiq
	for(int te_type=0; te_type dtol) {

		    double* rsiq_ptr = &rsiq_ints[te_type][q + nbasis2*(0 + ni*(bf4 + ns*bf3))];
		    const double* c_pi = vector1[p] + i_offset_;

                    double* rsip_ptr;
		    const double* c_qi;
                    if (bs1_eq_bs2) {
		      rsip_ptr = &rsiq_ints[te_type][p + nbasis2*(0 + ni*(bf4 + ns*bf3))];
		      c_qi = vector1[q] + i_offset_;
                    }
                    
		    double rsiq_int_contrib = *pqrs_ptr;
		    // multiply each integral by its symmetry degeneracy factor
		    rsiq_int_contrib *= symfac;
                    
                    if (bs1_eq_bs2) {

                      double rsip_int_contrib = rsiq_int_contrib;
                      if (te_type == TwoBodyInt::r12t1)
                      rsip_int_contrib = -1.0*rsiq_int_contrib;

                      if (p == q) {
                        for (int i=0; iexit("1. q.t.");

        }           // exit P loop
      }             // exit Q loop
#endif // !FAST_BUT_WRONG

#if PRINT1Q
    {
      if ( me == 0 ) {
        lock_->lock();
        string filename = tform_->type() + "." + tform_->name() + ".1q.dat";
        ios_base::openmode mode = ios_base::app;
        if (RS_count == 0)
          mode = ios_base::trunc;
        ofstream ints_file(filename.c_str(),mode);

        for(int te_type=0; te_typeunlock();
      }
    }
#endif

    const int nix = ni*rank2;
    const int niq = ni*nbasis2;
    
    timer_->enter("2. q.t.");
    // Begin second quarter transformation;
    // generate (ix|rs) stored as rsix

    for(int te_type=0; te_typeexit("2. q.t.");

#if PRINT2Q
    {
      if ( me == 0 ) {
        lock_->lock();
        string filename = tform_->type() + "." + tform_->name() + ".2q.dat";
        ios_base::openmode mode = ios_base::app;
        if (RS_count == 0)
          mode = ios_base::trunc;
        ofstream ints_file(filename.c_str(),mode);

        for(int te_type=0; te_typeunlock();
      }
    }
#endif    
    
    timer_->enter("3. q.t.");
    // Begin third quarter transformation;
    // generate (ix|js) stored as ijsx (also generate (ix|jr), if needed)

    for(int te_type=0; te_typesum_reduction_on_node(ijsx_contrib,
                                     ij_offset, ns*rank2, ij_proc);

          if (bs3_eq_bs4) {
            size_t ij_offset = (size_t)rank2*r_offset + ijsx_start;
            mem->sum_reduction_on_node(ijrx_contrib,
                                       ij_offset, nr*rank2, ij_proc);
          }

        } // endif j
      } // endif i
    }  // endif te_type
    timer_->exit("3. q.t.");
          
    ++RS_count;  
  }         // exit while get_task

  if (debug_) {
    lock_->lock();
    ExEnv::outn() << scprintf("%d:%d: done with get_task loop",me,mythread_) << endl;
    lock_->unlock();
  }

  for(int te_type=0; te_typefree_local_double(ijsx_contrib);
  if (bs3_eq_bs4)
    mem->free_local_double(ijrx_contrib);
  delete[] vector1[0]; delete[] vector1;
  delete[] vector2[0]; delete[] vector2;
  delete[] vector3[0]; delete[] vector3;
}

////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/transform_123inds.h�����������������������������������������0000644�0013352�0000144�00000004410�10073611137�022715� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// transform_123inds.h
//
// Copyright (C) 2004 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_mbpt_transform123inds_h
#define _chemistry_qc_mbpt_transform123inds_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 
#include 
#include 
#include 

namespace sc {

#define PRINT_BIGGEST_INTS 0

class TwoBodyMOIntsTransform_123Inds: public Thread {

    Ref tform_;
    Ref tbint_;
    Ref lock_;
    Ref timer_;

    int mythread_;
    int nthread_;
    int ni_;        // Number of i-indices handled in each pass
    int i_offset_;  // first i-index handled in this pass

    double tol_;
    int debug_;

    int aoint_computed_;

  public:
    TwoBodyMOIntsTransform_123Inds(const Ref& tform,
    int mythread, int nthread, const Ref& lock, const Ref &tbint,
    double tol, int debug);
    ~TwoBodyMOIntsTransform_123Inds();

    void set_i_offset(const int ioff) { i_offset_ = ioff; }
    void set_ni(const int nivalue) { ni_ = nivalue; }

    void run();
};

}

#endif

// //////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/transform_12inds.cc�����������������������������������������0000644�0013352�0000144�00000034472�10264574062�023012� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// transform_12inds.cc
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

#define PRINT1Q 0
#define PRINT_NUM_TE_TYPES 1

// The FAST_BUT_WRONG flags is useful for exercising the communications
// layer.  It causes the first and second quarter transformation to be
// omitted, but all communication is still performed.  This permits
// problems in communications libraries to be more quickly identified.
#define FAST_BUT_WRONG 0

TwoBodyMOIntsTransform_12Inds::TwoBodyMOIntsTransform_12Inds(
  const Ref& tform, int mythread, int nthread,
  const Ref& lock, const Ref &tbint, double tol, int debug) :
  tform_(tform), mythread_(mythread), nthread_(nthread), lock_(lock), tbint_(tbint),
  tol_(tol), debug_(debug)
{
  timer_ = new RegionTimer();
  aoint_computed_ = 0;
  ni_ = tform_->batchsize();
  i_offset_ = 0;
}

TwoBodyMOIntsTransform_12Inds::~TwoBodyMOIntsTransform_12Inds()
{
  timer_ = 0;
}

/*
  Distribute work by SR
  
   for all PQ
    compute unique (PQ|RS)
    transform to (RS|IM) where M are all AOs for basis set 2
   end PQ

   use BLAS to transform each rsIM to rsIX
   transform RSIX to IJXS and accumulate to the tasks that holds respective ij-pairs.

  end SR
*/

void
TwoBodyMOIntsTransform_12Inds::run()
{
  Ref mem = tform_->mem();
  Ref msg = tform_->msg();
  Ref ints_acc = tform_->ints_acc();
  const int me = msg->me();
  const int nproc = msg->n();
  Ref space1 = tform_->space1();
  Ref space2 = tform_->space2();
  Ref space3 = tform_->space3();
  Ref space4 = tform_->space4();

  Ref bs1 = space1->basis();
  Ref bs2 = space2->basis();
  Ref bs3 = space3->basis();
  Ref bs4 = space4->basis();
  const bool bs1_eq_bs2 = (bs1 == bs2);
  const bool bs3_eq_bs4 = (bs3 == bs4);

  const bool dynamic = tform_->dynamic();
  const double print_percent = tform_->print_percent();

  const int ni = ni_;
  const int rank1 = space1->rank();
  const int rank2 = space2->rank();
  const int nfuncmax1 = bs1->max_nfunction_in_shell();
  const int nfuncmax2 = bs2->max_nfunction_in_shell();
  const int nfuncmax3 = bs3->max_nfunction_in_shell();
  const int nfuncmax4 = bs4->max_nfunction_in_shell();
  const int nsh1 = bs1->nshell();
  const int nsh2 = bs2->nshell();
  const int nsh3 = bs3->nshell();
  const int nsh4 = bs4->nshell();
  const int nbasis1 = bs1->nbasis();
  const int nbasis2 = bs2->nbasis();
  const int nbasis3 = bs3->nbasis();
  const int nbasis4 = bs4->nbasis();
  double dtol = pow(2.0,tol_);
  const size_t memgrp_blksize = tform_->memgrp_blksize()/sizeof(double);

  double** vector1 = new double*[nbasis1];
  double** vector2 = new double*[nbasis2];
  vector1[0] = new double[rank1*nbasis1];
  vector2[0] = new double[rank2*nbasis2];
  for(int i=1; icoefs().convert(vector1);
  space2->coefs().convert(vector2);

  /*-------------------------------------------------------------
    Find integrals buffers to 1/r12, r12, and [r12,T1] integrals
   -------------------------------------------------------------*/
  const int num_te_types = tform_->num_te_types();
  const double *intbuf[TwoBodyInt::num_tbint_types];
  intbuf[TwoBodyInt::eri] = tbint_->buffer(TwoBodyInt::eri);
  intbuf[TwoBodyInt::r12] = tbint_->buffer(TwoBodyInt::r12);
  intbuf[TwoBodyInt::r12t1] = tbint_->buffer(TwoBodyInt::r12t1);
  intbuf[TwoBodyInt::r12t2] = tbint_->buffer(TwoBodyInt::r12t2);

  /*-----------------------------------------------------
    Allocate buffers for partially transformed integrals
   -----------------------------------------------------*/
  double *ijrs_contrib;  // local contributions to integral_ijrs
  double **rsiq_ints = new double*[num_te_types];     // quarter-transformed integrals for each RS pair
  for(int te_type=0;te_typemalloc_local_double(ni*rank2*nfuncmax3*nfuncmax4);
  
  /*-----------------------------
    Initialize work distribution
   -----------------------------*/
  sc::DistShellPair shellpairs(msg,nthread_,mythread_,lock_,bs4,bs3,dynamic,
                               tform_->shell_pair_data());
  shellpairs.set_debug(debug_);
  if (debug_) shellpairs.set_print_percent(print_percent/10.0);
  else shellpairs.set_print_percent(print_percent);
  int work_per_thread = bs3_eq_bs4 ? 
    ((nsh3*(nsh3+1))/2)/(nproc*nthread_) :
    (nsh3*nsh4)/(nproc*nthread_) ;
  int print_interval = work_per_thread/100;
  int time_interval = work_per_thread/10;
  int print_index = 0;
  if (print_interval == 0) print_interval = 1;
  if (time_interval == 0) time_interval = 1;
  if (work_per_thread == 0) work_per_thread = 1;

  if (debug_) {
    lock_->lock();
    ExEnv::outn() << scprintf("%d:%d: starting get_task loop",me,mythread_) << endl;
    lock_->unlock();
  }

  Ref p4list
    = construct_gpetite(bs1,bs2,bs3,bs4);

#if FAST_BUT_WRONG
  for(int te_type=0;te_type= R always (see sc::exp::DistShellPair)
    int nr = bs3->shell(R).nfunction();
    int r_offset = bs3->shell_to_function(R);
    
    int ns = bs4->shell(S).nfunction();
    int s_offset = bs4->shell_to_function(S);
    
    const int nrs = nr*ns;

    if (debug_ > 1 && (print_index++)%print_interval == 0) {
      lock_->lock();
      ExEnv::outn() << scprintf("%d:%d: (PQ|%d %d) %d%%",
			       me,mythread_,R,S,(100*print_index)/work_per_thread)
		   << endl;
      lock_->unlock();
    }
    if (debug_ > 1 && (print_index)%time_interval == 0) {
      lock_->lock();
      ExEnv::outn() << scprintf("timer for %d:%d:",me,mythread_) << endl;
      timer_->print();
      lock_->unlock();
    }

#if !FAST_BUT_WRONG
    // Zero out 1 q.t. storage
    for(int te_type=0;te_typeshell(P).nfunction();
      int p_offset = bs1->shell_to_function(P);

      int Qmax = (bs1_eq_bs2 ? P : nsh2-1);
      for (int Q=0; Q<=Qmax; Q++) {
	int nq = bs2->shell(Q).nfunction();
	int q_offset = bs2->shell_to_function(Q);
        
	// check if symmetry unique and compute degeneracy
	int deg = p4list->in_p4(P,Q,R,S);
	if (deg == 0)
	  continue;
	double symfac = (double) deg;

        if (tbint_->log2_shell_bound(P,Q,R,S) < tol_) {
          continue;  // skip shell quartets less than tol
	}

        aoint_computed_++;

        timer_->enter("AO integrals");
        tbint_->compute_shell(P,Q,R,S);
        timer_->exit("AO integrals");

        timer_->enter("1. q.t.");

        // Begin first quarter transformation;
        // generate (iq|rs) for i active
        // if bs1_eq_bs2 then (ip|rs) are also generated
        // store the integrals as rsiq
	for(int te_type=0; te_type dtol) {

		    double* rsiq_ptr = &rsiq_ints[te_type][q + nbasis2*(0 + ni*(bf4 + ns*bf3))];
		    const double* c_pi = vector1[p] + i_offset_;

                    double* rsip_ptr;
		    const double* c_qi;
                    if (bs1_eq_bs2) {
		      rsip_ptr = &rsiq_ints[te_type][p + nbasis2*(0 + ni*(bf4 + ns*bf3))];
		      c_qi = vector1[q] + i_offset_;
                    }
                    
		    double rsiq_int_contrib = *pqrs_ptr;
		    // multiply each integral by its symmetry degeneracy factor
		    rsiq_int_contrib *= symfac;
                    
                    if (bs1_eq_bs2) {

                      double rsip_int_contrib = rsiq_int_contrib;
                      if (te_type == TwoBodyInt::r12t1)
                      rsip_int_contrib = -1.0*rsiq_int_contrib;

                      if (p == q) {
                        for (int i=0; iexit("1. q.t.");

        }           // exit P loop
      }             // exit Q loop
#endif // !FAST_BUT_WRONG

#if PRINT1Q
    {
        lock_->lock();
        for(int te_type=0; te_typeunlock();
    }
#endif

    const int nij = ni*rank2;
    const int niq = ni*nbasis2;
    double* ij_ints = new double[nij];
    
    timer_->enter("2. q.t.");
    // Begin second quarter transformation;
    // generate (ij|rs) stored as ijrs

    bzerofast(ijrs_contrib, ni*rank2*nrs);
    
    for(int te_type=0; te_typesum_reduction_on_node(ijr_ptr, ijr_offset, ns, ij_proc);
            ijr_offset += nbasis4;
            ijr_ptr += ns;
          }
        }
      }
    }
    
    timer_->exit("2. q.t.");
    
    delete[] ij_ints;
	  
  }         // exit while get_task

  if (debug_) {
    lock_->lock();
    ExEnv::outn() << scprintf("%d:%d: done with get_task loop",me,mythread_) << endl;
    lock_->unlock();
  }

  for(int te_type=0; te_typefree_local_double(ijrs_contrib);
  delete[] vector1[0]; delete[] vector1;
  delete[] vector2[0]; delete[] vector2;
}

////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/transform_12inds.h������������������������������������������0000644�0013352�0000144�00000004402�10074614457�022644� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// transform_12inds.h
//
// Copyright (C) 2004 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_mbpt_transform12inds_h
#define _chemistry_qc_mbpt_transform12inds_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 
#include 
#include 
#include 

namespace sc {

#define PRINT_BIGGEST_INTS 0

class TwoBodyMOIntsTransform_12Inds: public Thread {

    Ref tform_;
    Ref tbint_;
    Ref lock_;
    Ref timer_;

    int mythread_;
    int nthread_;
    int ni_;        // Number of i-indices handled in each pass
    int i_offset_;  // first i-index handled in this pass

    double tol_;
    int debug_;

    int aoint_computed_;

  public:
    TwoBodyMOIntsTransform_12Inds(const Ref& tform,
    int mythread, int nthread, const Ref& lock, const Ref &tbint,
    double tol, int debug);
    ~TwoBodyMOIntsTransform_12Inds();

    void set_i_offset(const int ioff) { i_offset_ = ioff; }
    void set_ni(const int nivalue) { ni_ = nivalue; }

    void run();
};

}

#endif

// //////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/transform_13inds.cc�����������������������������������������0000644�0013352�0000144�00000037611�10264574062�023011� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// transform_13inds.cc
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

#define PRINT1Q 0
#define PRINT2Q 0
#define PRINT_NUM_TE_TYPES 1

// The FAST_BUT_WRONG flags is useful for exercising the communications
// layer.  It causes the first and second quarter transformation to be
// omitted, but all communication is still performed.  This permits
// problems in communications libraries to be more quickly identified.
#define FAST_BUT_WRONG 0

TwoBodyMOIntsTransform_13Inds::TwoBodyMOIntsTransform_13Inds(
  const Ref& tform, int mythread, int nthread,
  const Ref& lock, const Ref &tbint, double tol, int debug) :
  tform_(tform), mythread_(mythread), nthread_(nthread), lock_(lock), tbint_(tbint),
  tol_(tol), debug_(debug)
{
  timer_ = new RegionTimer();
  aoint_computed_ = 0;
  ni_ = tform_->batchsize();
  i_offset_ = 0;
}

TwoBodyMOIntsTransform_13Inds::~TwoBodyMOIntsTransform_13Inds()
{
  timer_ = 0;
}

/*
  Distribute work by SR
  
   for all PQ
    compute unique (PQ|RS)
    transform to (IM|RS) stored as rsim where M are all AOs for basis set 2
   end PQ

   transform (IM|RS) to (IM|JS) stored as ijsm and accumulate to the tasks that holds respective ij-pairs.

  end SR
*/

void
TwoBodyMOIntsTransform_13Inds::run()
{
  Ref mem = tform_->mem();
  Ref msg = tform_->msg();
  Ref ints_acc = tform_->ints_acc();
  const int me = msg->me();
  const int nproc = msg->n();
  Ref space1 = tform_->space1();
  Ref space2 = tform_->space2();
  Ref space3 = tform_->space3();
  Ref space4 = tform_->space4();

  Ref bs1 = space1->basis();
  Ref bs2 = space2->basis();
  Ref bs3 = space3->basis();
  Ref bs4 = space4->basis();
  const bool bs1_eq_bs2 = (bs1 == bs2);
  const bool bs3_eq_bs4 = (bs3 == bs4);

  const bool dynamic = tform_->dynamic();
  const double print_percent = tform_->print_percent();

  const int ni = ni_;
  const int rank1 = space1->rank();
  const int rank3 = space3->rank();
  const int nfuncmax1 = bs1->max_nfunction_in_shell();
  const int nfuncmax2 = bs2->max_nfunction_in_shell();
  const int nfuncmax3 = bs3->max_nfunction_in_shell();
  const int nfuncmax4 = bs4->max_nfunction_in_shell();
  const int nsh1 = bs1->nshell();
  const int nsh2 = bs2->nshell();
  const int nsh3 = bs3->nshell();
  const int nsh4 = bs4->nshell();
  const int nbasis1 = bs1->nbasis();
  const int nbasis2 = bs2->nbasis();
  const int nbasis3 = bs3->nbasis();
  const int nbasis4 = bs4->nbasis();
  double dtol = pow(2.0,tol_);
  const size_t memgrp_blksize = tform_->memgrp_blksize()/sizeof(double);

  double** vector1 = new double*[nbasis1];
  double** vector3 = new double*[nbasis3];
  vector1[0] = new double[rank1*nbasis1];
  vector3[0] = new double[rank3*nbasis3];
  for(int i=1; icoefs().convert(vector1);
  space3->coefs().convert(vector3);

  /*-------------------------------------------------------------
    Find integrals buffers to 1/r12, r12, and [r12,T1] integrals
   -------------------------------------------------------------*/
  const int num_te_types = tform_->num_te_types();
  const double *intbuf[TwoBodyInt::num_tbint_types];
  intbuf[TwoBodyInt::eri] = tbint_->buffer(TwoBodyInt::eri);
  intbuf[TwoBodyInt::r12] = tbint_->buffer(TwoBodyInt::r12);
  intbuf[TwoBodyInt::r12t1] = tbint_->buffer(TwoBodyInt::r12t1);
  intbuf[TwoBodyInt::r12t2] = tbint_->buffer(TwoBodyInt::r12t2);

  /*-----------------------------------------------------
    Allocate buffers for partially transformed integrals
   -----------------------------------------------------*/
  double *ijsq_contrib;  // local contributions to integral_ijsq
  double *ijrq_contrib;  // local contributions to integral_ijrq
  double **rsiq_ints = new double*[num_te_types];     // quarter-transformed integrals for each RS pair
  for(int te_type=0;te_typemalloc_local_double(nbasis2*nfuncmax4);
  if (bs3_eq_bs4)
    ijrq_contrib  = mem->malloc_local_double(nbasis2*nfuncmax4);
  else
    ijrq_contrib  = NULL;
  
  /*-----------------------------
    Initialize work distribution
   -----------------------------*/
  sc::DistShellPair shellpairs(msg,nthread_,mythread_,lock_,bs4,bs3,dynamic,
                               tform_->shell_pair_data());
  shellpairs.set_debug(debug_);
  if (debug_) shellpairs.set_print_percent(print_percent/10.0);
  else shellpairs.set_print_percent(print_percent);
  int work_per_thread = bs3_eq_bs4 ? 
    ((nsh3*(nsh3+1))/2)/(nproc*nthread_) :
    (nsh3*nsh4)/(nproc*nthread_) ;
  int print_interval = work_per_thread/100;
  int time_interval = work_per_thread/10;
  int print_index = 0;
  if (print_interval == 0) print_interval = 1;
  if (time_interval == 0) time_interval = 1;
  if (work_per_thread == 0) work_per_thread = 1;

  if (debug_) {
    lock_->lock();
    ExEnv::outn() << scprintf("%d:%d: starting get_task loop",me,mythread_) << endl;
    lock_->unlock();
  }

  Ref p4list
    = construct_gpetite(bs1,bs2,bs3,bs4);

#if FAST_BUT_WRONG
  for(int te_type=0;te_type= R always (see sc::exp::DistShellPair)
    int nr = bs3->shell(R).nfunction();
    int r_offset = bs3->shell_to_function(R);
    
    int ns = bs4->shell(S).nfunction();
    int s_offset = bs4->shell_to_function(S);
    
    int nrs = nr*ns;

    if (debug_ > 1 && (print_index++)%print_interval == 0) {
      lock_->lock();
      ExEnv::outn() << scprintf("%d:%d: (PQ|%d %d) %d%%",
			       me,mythread_,R,S,(100*print_index)/work_per_thread)
		   << endl;
      lock_->unlock();
    }
    if (debug_ > 1 && (print_index)%time_interval == 0) {
      lock_->lock();
      ExEnv::outn() << scprintf("timer for %d:%d:",me,mythread_) << endl;
      timer_->print();
      lock_->unlock();
    }

#if !FAST_BUT_WRONG
    // Zero out 1 q.t. storage
    for(int te_type=0;te_typeshell(P).nfunction();
      int p_offset = bs1->shell_to_function(P);

      int Qmax = (bs1_eq_bs2 ? P : nsh2-1);
      for (int Q=0; Q<=Qmax; Q++) {
	int nq = bs2->shell(Q).nfunction();
	int q_offset = bs2->shell_to_function(Q);
        
	// check if symmetry unique and compute degeneracy
	int deg = p4list->in_p4(P,Q,R,S);
	if (deg == 0)
	  continue;
	double symfac = (double) deg;

        if (tbint_->log2_shell_bound(P,Q,R,S) < tol_) {
          continue;  // skip shell quartets less than tol
	}

        aoint_computed_++;

        timer_->enter("AO integrals");
        tbint_->compute_shell(P,Q,R,S);
        timer_->exit("AO integrals");

        timer_->enter("1. q.t.");

        // Begin first quarter transformation;
        // generate (iq|rs) for i active
        // if bs1_eq_bs2 then (ip|rs) are also generated
        // store the integrals as rsiq
	for(int te_type=0; te_type dtol) {

		    double* rsiq_ptr = &rsiq_ints[te_type][q + nbasis2*(0 + ni*(bf4 + ns*bf3))];
		    const double* c_pi = vector1[p] + i_offset_;

                    double* rsip_ptr;
		    const double* c_qi;
                    if (bs1_eq_bs2) {
		      rsip_ptr = &rsiq_ints[te_type][p + nbasis2*(0 + ni*(bf4 + ns*bf3))];
		      c_qi = vector1[q] + i_offset_;
                    }
                    
		    double rsiq_int_contrib = *pqrs_ptr;
		    // multiply each integral by its symmetry degeneracy factor
		    rsiq_int_contrib *= symfac;
                    
                    if (bs1_eq_bs2) {

                      double rsip_int_contrib = rsiq_int_contrib;
                      if (te_type == TwoBodyInt::r12t1)
                      rsip_int_contrib = -1.0*rsiq_int_contrib;

                      if (p == q) {
                        for (int i=0; iexit("1. q.t.");

        }           // exit P loop
      }             // exit Q loop
#endif // !FAST_BUT_WRONG

#if PRINT1Q
    {
        lock_->lock();
        for(int te_type=0; te_typeunlock();
    }
#endif

    const int niq = ni*nbasis2;

    timer_->enter("2. q.t.");
    // Begin second quarter transformation;
    // generate (iq|js) stored as ijsq (also generate (iq|jr), if needed)

    for(int te_type=0; te_typesum_reduction_on_node(ijsq_contrib,
                                     ij_offset, ns*nbasis2, ij_proc);

          if (bs3_eq_bs4) {
            size_t ij_offset = (size_t)nbasis2*r_offset + ijsq_start;
            mem->sum_reduction_on_node(ijrq_contrib,
                                       ij_offset, nr*nbasis2, ij_proc);
          }

        } // endif j
      } // endif i
    }  // endif te_type
    timer_->exit("2. q.t.");
	  
  }         // exit while get_task

  if (debug_) {
    lock_->lock();
    ExEnv::outn() << scprintf("%d:%d: done with get_task loop",me,mythread_) << endl;
    lock_->unlock();
  }

  for(int te_type=0; te_typefree_local_double(ijsq_contrib);
  if (bs3_eq_bs4)
    mem->free_local_double(ijrq_contrib);
  delete[] vector1[0]; delete[] vector1;
  delete[] vector3[0]; delete[] vector3;
}

////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
�����������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/transform_13inds.h������������������������������������������0000644�0013352�0000144�00000004402�10074614457�022645� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// transform_13inds.h
//
// Copyright (C) 2004 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_mbpt_transform13inds_h
#define _chemistry_qc_mbpt_transform13inds_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 
#include 
#include 
#include 

namespace sc {

#define PRINT_BIGGEST_INTS 0

class TwoBodyMOIntsTransform_13Inds: public Thread {

    Ref tform_;
    Ref tbint_;
    Ref lock_;
    Ref timer_;

    int mythread_;
    int nthread_;
    int ni_;        // Number of i-indices handled in each pass
    int i_offset_;  // first i-index handled in this pass

    double tol_;
    int debug_;

    int aoint_computed_;

  public:
    TwoBodyMOIntsTransform_13Inds(const Ref& tform,
    int mythread, int nthread, const Ref& lock, const Ref &tbint,
    double tol, int debug);
    ~TwoBodyMOIntsTransform_13Inds();

    void set_i_offset(const int ioff) { i_offset_ = ioff; }
    void set_ni(const int nivalue) { ni_ = nivalue; }

    void run();
};

}

#endif

// //////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/transform_factory.cc����������������������������������������0000644�0013352�0000144�00000012124�10077556346�023356� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// transform_factory.cc
//
// Copyright (C) 2004 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

inline int max(int a,int b) { return (a > b) ? a : b;}

/*-----------
  MOIntsTransformFactory
 -----------*/
static ClassDesc MOIntsTransformFactory_cd(
  typeid(MOIntsTransformFactory),"MOIntsTransformFactory",1,"virtual public SavableState",
  0, 0, create);

MOIntsTransformFactory::MOIntsTransformFactory(const Ref& integral,
                                               const Ref& space1, const Ref& space2,
                                               const Ref& space3, const Ref& space4) :
  integral_(integral), space1_(space1), space2_(space2), space3_(space3), space4_(space4)
{
  if (space2.null())
    space2_ = space1_;
  if (space3.null())
    space3_ = space2_;
  if (space4.null())
    space4_ = space3_;

  mem_ = MemoryGrp::get_default_memorygrp();
  msg_ = MessageGrp::get_default_messagegrp();
  thr_ = ThreadGrp::get_default_threadgrp();

  // Default values
  memory_ = DEFAULT_SC_MEMORY;
  debug_ = 0;
  dynamic_ = false;
  print_percent_ = 10.0;
  ints_method_ = mem_posix;
  file_prefix_ = "/tmp/moints";
}

MOIntsTransformFactory::MOIntsTransformFactory(StateIn& si) : SavableState(si)
{
  integral_ << SavableState::restore_state(si);
  space1_ << SavableState::restore_state(si);
  space2_ << SavableState::restore_state(si);
  space3_ << SavableState::restore_state(si);
  space4_ << SavableState::restore_state(si);

  mem_ = MemoryGrp::get_default_memorygrp();
  msg_ = MessageGrp::get_default_messagegrp();
  thr_ = ThreadGrp::get_default_threadgrp();

  double memory; si.get(memory); memory_ = (size_t) memory;
  si.get(debug_);
  int dynamic; si.get(dynamic); dynamic_ = (bool) dynamic;
  si.get(print_percent_);
  int ints_method; si.get(ints_method); ints_method_ = (StoreMethod) ints_method;
  si.get(file_prefix_);
}

MOIntsTransformFactory::~MOIntsTransformFactory()
{
}

void
MOIntsTransformFactory::save_data_state(StateOut& so)
{
  SavableState::save_state(integral_.pointer(),so);
  SavableState::save_state(space1_.pointer(),so);
  SavableState::save_state(space2_.pointer(),so);
  SavableState::save_state(space3_.pointer(),so);
  SavableState::save_state(space4_.pointer(),so);

  so.put((double)memory_);
  so.put(debug_);
  so.put((int)dynamic_);
  so.put(print_percent_);
  so.put((int)ints_method_);
  so.put(file_prefix_);
}

void
MOIntsTransformFactory::set_spaces(const Ref& space1, const Ref& space2,
                                   const Ref& space3, const Ref& space4)
{
  space1_ = space1;
  if (space2.null())
    space2_ = space1_;
  else
    space2_ = space2;
  if (space3.null())
    space3_ = space2_;
  else
    space3_ = space3;
  if (space4.null())
    space4_ = space3_;
  else
    space4_ = space4;
}

Ref
MOIntsTransformFactory::twobody_transform_13(const std::string& name)
{
  Ref result;

  
  if (space2_->rank() <= space2_->basis()->nbasis()) {
    result = new TwoBodyMOIntsTransform_ikjy(name,this,space1_,space2_,space3_,space4_);
  }
  else {
    result = new TwoBodyMOIntsTransform_ixjy(name,this,space1_,space2_,space3_,space4_);
  }

  if (top_mole_.nonnull())
    result->set_top_mole(top_mole_);
  
  return result;
}

Ref
MOIntsTransformFactory::twobody_transform_12(const std::string& name)
{
  Ref result;

  result = new TwoBodyMOIntsTransform_ijxy(name,this,space1_,space2_,space3_,space4_);

  if (top_mole_.nonnull())
    result->set_top_mole(top_mole_);

  return result;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/transform_factory.h�����������������������������������������0000644�0013352�0000144�00000011315�10077556346�023221� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// transform_factory.h
//
// Copyright (C) 2004 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma interface
#endif

#ifndef _chemistry_qc_mbptr12_transformfactory_h
#define _chemistry_qc_mbptr12_transformfactory_h

#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;

namespace sc {

class TwoBodyMOIntsTransform;

  /** MOIntsTransformFactory is a factory that produces MOIntsTransform objects. */

class MOIntsTransformFactory : virtual public SavableState {

public:

  /// Describes the method of storing transformed MO integrals.
  enum StoreMethod { mem_posix = 0, posix = 1, mem_mpi = 2, mpi = 3, mem_only = 4 };

private:

  Ref top_mole_;   // Top-level molecular energy to enable checkpointing

  Ref integral_;
  Ref msg_;
  Ref mem_;
  Ref thr_;

  Ref space1_;
  Ref space2_;
  Ref space3_;
  Ref space4_;

  size_t memory_;
  bool dynamic_;
  double print_percent_;
  int debug_;
  StoreMethod ints_method_;
  std::string file_prefix_;

public:

  MOIntsTransformFactory(StateIn&);
  MOIntsTransformFactory(const Ref& integral,
                         const Ref& space1, const Ref& space2 = 0,
                         const Ref& space3 = 0, const Ref& space4 = 0);
  ~MOIntsTransformFactory();

  void save_data_state(StateOut&);

  /// Sets the orbital spaces
  void set_spaces(const Ref& space1, const Ref& space2 = 0,
                  const Ref& space3 = 0, const Ref& space4 = 0);

  /// Specifies the top-level MolecularEnergy object to use for checkpointing
  void set_top_mole(const Ref& top_mole) { top_mole_ = top_mole; }
  /// Sets the method of storing transformed MO integrals. Default method is mem_posix.
  void set_ints_method(const StoreMethod method) { ints_method_ = method; }
  /// Sets the name of the file to hold the integrals.
  void set_file_prefix(const std::string& prefix) { file_prefix_ = prefix; }
  void set_debug(int debug) { debug_ = debug; }
  void set_dynamic(bool dynamic) { dynamic_ = dynamic; }
  void set_print_percent(double print_percent) { print_percent_ = print_percent; }
  void set_memory(size_t nbytes) { memory_ = nbytes; }

  /// Returns the Integral factory
  Ref integral() const { return integral_; };
  /// Returns the method of storing transformed MO integrals.
  const StoreMethod ints_method() const { return ints_method_; }
  /// Sets the name of the file to hold the integrals.
  const std::string file_prefix() const { return file_prefix_; }
  const int debug() const { return debug_; }
  const bool dynamic() const { return dynamic_; }
  const double print_percent() const { return print_percent_; }
  const size_t memory() const { return memory_; }

  /// Returns MOIndexSpace object 1
  Ref space1() const;
  /// Returns MOIndexSpace object 2
  Ref space2() const;
  /// Returns MOIndexSpace object 3
  Ref space3() const;
  /// Returns MOIndexSpace object 4
  Ref space4() const;

  /** Creates an TwoBodyMOIntsTransform object that will compute (pq|rs) integrals
      stored in qs blocks for each pr */
  Ref twobody_transform_13(const std::string& id);

  /** Creates an TwoBodyMOIntsTransform object that will compute (pq|rs) integrals
    stored in rs blocks for each pq */
  Ref twobody_transform_12(const std::string& id);
  
};

}

#include 

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:


�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/transform_ijxy.cc�������������������������������������������0000644�0013352�0000144�00000017530�10227247634�022672� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// transform_ijxy.cc
//
// Copyright (C) 2004 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#ifdef HAVE_MPIIO
  #include 
#endif

using namespace std;
using namespace sc;

inline int max(int a,int b) { return (a > b) ? a : b;}

/*-----------
  TwoBodyMOIntsTransform_ijxy
 -----------*/
static ClassDesc TwoBodyMOIntsTransform_ijxy_cd(
  typeid(TwoBodyMOIntsTransform_ijxy),"TwoBodyMOIntsTransform_ijxy",1,"public TwoBodyMOIntsTransform",
  0, 0, create);

TwoBodyMOIntsTransform_ijxy::TwoBodyMOIntsTransform_ijxy(const std::string& name, const Ref& factory,
                                                         const Ref& space1, const Ref& space2,
                                                         const Ref& space3, const Ref& space4) :
  TwoBodyMOIntsTransform(name,factory,space1,space2,space3,space4)
{
  init_vars();
}

TwoBodyMOIntsTransform_ijxy::TwoBodyMOIntsTransform_ijxy(StateIn& si) : TwoBodyMOIntsTransform(si)
{
  init_vars();
}

TwoBodyMOIntsTransform_ijxy::~TwoBodyMOIntsTransform_ijxy()
{
}

void
TwoBodyMOIntsTransform_ijxy::save_data_state(StateOut& so)
{
  TwoBodyMOIntsTransform::save_data_state(so);
}

//////////////////////////////////////////////////////
// Compute required (dynamic) memory
// for a given batch size of the transformation
//
// Only arrays allocated before exiting the loop over
// i-batches are included here  - only these arrays
// affect the batch size.
//////////////////////////////////////////////////////
distsize_t
TwoBodyMOIntsTransform_ijxy::compute_transform_dynamic_memory_(int ni) const
{
  int nproc = msg_->n();
  int nthread = thr_->nthread();

  int rank2 = space2_->rank();
  int nbasis2 = space2_->basis()->nbasis();
  int nfuncmax3 = space3_->basis()->max_nfunction_in_shell();
  int nfuncmax4 = space4_->basis()->max_nfunction_in_shell();
  int rank3 = space3_->rank();
  int nbasis4 = space4_->basis()->nbasis();

  // compute nij as nij on node 0, since nij on node 0 is >= nij on other nodes
  int nij = compute_nij(ni, rank2, nproc, 0);

  distsize_t memsize = sizeof(double)*(num_te_types_*((distsize_t)nthread * ni * nbasis2 * nfuncmax3 * nfuncmax4 // iqrs
						     + (distsize_t)ni * rank2 * nfuncmax3 * nfuncmax4  // ijrs
						     + (distsize_t)nij * rank3 * nbasis4 // ijxs - buffer of 3 q.t. and higher
						     // transformed integrals
						     )
				       + (distsize_t)rank3 * nbasis4 // xs or xy
				       );

  return memsize;
}

const size_t
TwoBodyMOIntsTransform_ijxy::memgrp_blksize() const
{
  const int nbasis3 = space3_->basis()->nbasis();
  const int rank3 = space3_->rank();
  const int dim3 = (nbasis3 > rank3) ? nbasis3 : rank3;
  const int nbasis4 = space4_->basis()->nbasis();
  const int rank4 = space4_->rank();
  const int dim4 = (nbasis4 > rank4) ? nbasis4 : rank4;
  return dim3*dim4*sizeof(double);
}

void
TwoBodyMOIntsTransform_ijxy::init_acc()
{
  if (ints_acc_.nonnull())
    return;

  int nij = compute_nij(batchsize_, space2_->rank(), msg_->n(), msg_->me());

  alloc_mem((size_t)num_te_types_*nij*memgrp_blksize());

  switch (ints_method_) {

  case MOIntsTransformFactory::mem_only:
    if (npass_ > 1)
      throw std::runtime_error("TwoBodyMOIntsTransform_ijxy::init_acc() -- cannot use MemoryGrp-based accumulator in multi-pass transformations");
    ints_acc_ = new R12IntsAcc_MemoryGrp(mem_, num_te_types_, space1_->rank(), space2_->rank(), space3_->rank(), space4_->rank());  // Hack to avoid using nfzc and nocc
    break;

  case MOIntsTransformFactory::mem_posix:
    if (npass_ == 1) {
      ints_acc_ = new R12IntsAcc_MemoryGrp(mem_, num_te_types_, space1_->rank(), space2_->rank(), space3_->rank(), space4_->rank());
      break;
    }
    // else use the next case
      
  case MOIntsTransformFactory::posix:
    ints_acc_ = new R12IntsAcc_Node0File(mem_, (file_prefix_+"."+name_).c_str(), num_te_types_,
                                         space1_->rank(), space2_->rank(), space3_->rank(), space4_->rank());
    break;

#if HAVE_MPIIO
  case MOIntsTransformFactory::mem_mpi:
    if (npass_ == 1) {
      ints_acc_ = new R12IntsAcc_MemoryGrp(mem_, num_te_types_, space1_->rank(), space2_->rank(), space3_->rank(), space4_->rank());
      break;
    }
    // else use the next case

  case MOIntsTransformFactory::mpi:
    ints_acc_ = new R12IntsAcc_MPIIOFile_Ind(mem_, (file_prefix_+"."+name_).c_str(), num_te_types_,
                                             space1_->rank(), space2_->rank(), space3_->rank(), space4_->rank());
    break;
#endif
  
  default:
    throw std::runtime_error("TwoBodyMOIntsTransform_ijxy::init_acc() -- invalid integrals store method");
  }
}

void
TwoBodyMOIntsTransform_ijxy::check_int_symm(double threshold) const throw (ProgrammingError)
{
  Ref iacc = ints_acc();
  if (!iacc->is_committed())
    throw ProgrammingError("TwoBodyMOIntsTransform_ijxy::check_int_symm() is called but integrals not computed yet",
                           __FILE__, __LINE__);

  int num_te_types = iacc->num_te_types();
  int ni = iacc->ni();
  int nj = iacc->nj();
  int nx = iacc->nx();
  int ny = iacc->ny();
  vector isyms = space1_->mosym();
  vector jsyms = space2_->mosym();
  vector xsyms = space3_->mosym();
  vector ysyms = space4_->mosym();
  
  int me = msg_->me();
  vector twi_map;
  int ntasks_with_ints = iacc->tasks_with_access(twi_map);
  if (!iacc->has_access(me))
    return;
  
  int ij=0;
  for(int i=0; iretrieve_pair_block(i,j,static_cast(t));
        int xy=0;
        for(int x=0; x threshold) {
              ExEnv::outn() << scprintf("Integral type=%d i=%d j=%d x=%d y=%d should be zero\n",t,i,j,x,y);
              throw ProgrammingError("TwoBodyMOIntsTransform_ijxy::check_int_symm() -- nonzero nonsymmetric integrals are detected",
                                     __FILE__, __LINE__);
            }
          }
        }
        iacc->release_pair_block(i,j,static_cast(t));
      }
    }
  }
}

/*void
TwoBodyMOIntsTransform_ijxy::compute()
{
  init_acc();
}*/

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/transform_ijxy.h��������������������������������������������0000644�0013352�0000144�00000005055�10227033423�022520� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// transform_ijxy.h
//
// Copyright (C) 2004 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma interface
#endif

#ifndef _chemistry_qc_mbptr12_transformijxy_h
#define _chemistry_qc_mbptr12_transformijxy_h

#include 
#include 
#include 

using namespace std;

namespace sc {

  /** TwoBodyMOIntsTransform_ijxy computes (ij|xy) integrals
      using parallel integrals-direct AO->MO transformation. */

class TwoBodyMOIntsTransform_ijxy : public TwoBodyMOIntsTransform {

  // Initialize the MO integrals accumulator
  void init_acc();
  // Compute required dynamic memory for a given batch size
  distsize_t compute_transform_dynamic_memory_(int ni) const;

public:

  TwoBodyMOIntsTransform_ijxy(StateIn&);
  TwoBodyMOIntsTransform_ijxy(const std::string& name, const Ref& factory,
                              const Ref& space1, const Ref& space2,
                              const Ref& space3, const Ref& space4);
  ~TwoBodyMOIntsTransform_ijxy();

  void save_data_state(StateOut&);

  /// Implementation of TwoBodyMOIntsTransform::type()
  std::string type() const { return "ijxy"; }

  /** Returns the number of bytes allocated for each ij-block of integrals of one type
    in MemoryGrp */
  const size_t memgrp_blksize() const;

  /// Computes transformed integrals
  void compute();
  /// Check symmetry of transformed integrals
  void check_int_symm(double threshold = TwoBodyMOIntsTransform::zero_integral) const throw (ProgrammingError);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:


�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/transform_ikjy.cc�������������������������������������������0000644�0013352�0000144�00000020633�10245263001�022635� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// transform_ikjy.cc
//
// Copyright (C) 2004 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#ifdef HAVE_MPIIO
  #include 
#endif
#include 

using namespace std;
using namespace sc;

inline int max(int a,int b) { return (a > b) ? a : b;}

/*-----------
  TwoBodyMOIntsTransform_ikjy
 -----------*/
static ClassDesc TwoBodyMOIntsTransform_ikjy_cd(
  typeid(TwoBodyMOIntsTransform_ikjy),"TwoBodyMOIntsTransform_ikjy",1,"public TwoBodyMOIntsTransform",
  0, 0, create);

TwoBodyMOIntsTransform_ikjy::TwoBodyMOIntsTransform_ikjy(const std::string& name, const Ref& factory,
                                                         const Ref& space1, const Ref& space2,
                                                         const Ref& space3, const Ref& space4) :
  TwoBodyMOIntsTransform(name,factory,space1,space2,space3,space4)
{
  init_vars();
}

TwoBodyMOIntsTransform_ikjy::TwoBodyMOIntsTransform_ikjy(StateIn& si) : TwoBodyMOIntsTransform(si)
{
  init_vars();
}

TwoBodyMOIntsTransform_ikjy::~TwoBodyMOIntsTransform_ikjy()
{
}

void
TwoBodyMOIntsTransform_ikjy::save_data_state(StateOut& so)
{
  TwoBodyMOIntsTransform::save_data_state(so);
}

//////////////////////////////////////////////////////
// Compute required (dynamic) memory
// for a given batch size of the transformation
//
// Only arrays allocated before exiting the loop over
// i-batches are included here  - only these arrays
// affect the batch size.
//////////////////////////////////////////////////////
distsize_t
TwoBodyMOIntsTransform_ikjy::compute_transform_dynamic_memory_(int ni) const
{
  int nproc = msg_->n();
  int nthread = thr_->nthread();

  int rank2 = space2_->rank();
  int rank3 = space3_->rank();
  int nbasis2 = space2_->basis()->nbasis();
  int nbasis4 = space4_->basis()->nbasis();
  int nfuncmax3 = space3_->basis()->max_nfunction_in_shell();
  int nfuncmax4 = space4_->basis()->max_nfunction_in_shell();
  
  // If basis3 == basis4 then permutational symmetry will be used in second step
  bool basis3_eq_basis4 = (space3_->basis() == space4_->basis());

  // compute nij as nij on node 0, since nij on node 0 is >= nij on other nodes
  int nij = compute_nij(ni, rank3, nproc, 0);
  
  distsize_t memsize = sizeof(double)*(num_te_types_*((distsize_t)nthread * ni * nbasis2 * nfuncmax3 * nfuncmax4 // iqrs
						     + (distsize_t)ni * rank2 * nfuncmax3 * nfuncmax4  // ikrs
						     + (distsize_t)nij * rank2 * nbasis4 // ikjs - buffer of 3 q.t. and higher
						     // transformed integrals
						     )
				       + (distsize_t)rank2 * nfuncmax4 // ks
				       + (distsize_t)rank2 * nbasis4 // kx
				       );
  return memsize;
}

const size_t
TwoBodyMOIntsTransform_ikjy::memgrp_blksize() const
{
  const int nbasis4 = space4_->basis()->nbasis();
  const int rank4 = space4_->rank();
  const int dim4 = (nbasis4 > rank4) ? nbasis4 : rank4;
  return space2_->rank()*dim4*sizeof(double);
}

void
TwoBodyMOIntsTransform_ikjy::init_acc()
{
  if (ints_acc_.nonnull())
    return;

  int nij = compute_nij(batchsize_, space3_->rank(), msg_->n(), msg_->me());
  alloc_mem((size_t)num_te_types_*nij*memgrp_blksize());

  switch (ints_method_) {

  case MOIntsTransformFactory::mem_only:
    if (npass_ > 1)
      throw std::runtime_error("TwoBodyMOIntsTransform_ikjy::init_acc() -- cannot use MemoryGrp-based accumulator in multi-pass transformations");
    ints_acc_ = new R12IntsAcc_MemoryGrp(mem_, num_te_types_, space1_->rank(), space3_->rank(), space2_->rank(), space4_->rank());  // Hack to avoid using nfzc and nocc
    break;

  case MOIntsTransformFactory::mem_posix:
    if (npass_ == 1) {
      ints_acc_ = new R12IntsAcc_MemoryGrp(mem_, num_te_types_, space1_->rank(), space3_->rank(), space2_->rank(), space4_->rank());
      break;
    }
    // else use the next case
      
  case MOIntsTransformFactory::posix:
    ints_acc_ = new R12IntsAcc_Node0File(mem_, (file_prefix_+"."+name_).c_str(), num_te_types_,
                                         space1_->rank(), space3_->rank(), space2_->rank(), space4_->rank());
    break;

#if HAVE_MPIIO
  case MOIntsTransformFactory::mem_mpi:
    if (npass_ == 1) {
      ints_acc_ = new R12IntsAcc_MemoryGrp(mem_, num_te_types_, space1_->rank(), space3_->rank(), space2_->rank(), space4_->rank());
      break;
    }
    // else use the next case

  case MOIntsTransformFactory::mpi:
    ints_acc_ = new R12IntsAcc_MPIIOFile_Ind(mem_, (file_prefix_+"."+name_).c_str(), num_te_types_,
                                             space1_->rank(), space3_->rank(), space2_->rank(), space4_->rank());
    break;
#endif
  
  default:
    throw std::runtime_error("TwoBodyMOIntsTransform_ikjy::init_acc() -- invalid integrals store method");
  }
}

void
TwoBodyMOIntsTransform_ikjy::check_int_symm(double threshold) const throw (ProgrammingError)
{
  Ref iacc = ints_acc();
  if (!iacc->is_committed())
    throw ProgrammingError("TwoBodyMOIntsTransform_ikjy::check_int_symm() is called but integrals not computed yet",
                           __FILE__, __LINE__);

  int num_te_types = iacc->num_te_types();
  int ni = iacc->ni();
  int nj = iacc->nj();
  int nk = iacc->nx();
  int ny = iacc->ny();
  vector isyms = space1_->mosym();
  vector jsyms = space3_->mosym();
  vector ksyms = space2_->mosym();
  vector ysyms = space4_->mosym();
  
  int me = msg_->me();
  vector twi_map;
  int ntasks_with_ints = iacc->tasks_with_access(twi_map);
  if (!iacc->has_access(me))
    return;
  
  int ij=0;
  for(int i=0; iretrieve_pair_block(i,j,static_cast(t));
        int ky=0;
        for(int k=0; k threshold) {
              ExEnv::outn() << scprintf("Integral type=%d i=%d k=%d j=%d y=%d should be zero\n",t,i,k,j,y);
              throw ProgrammingError("TwoBodyMOIntsTransform_ikjy::check_int_symm() -- nonzero nonsymmetric integrals are detected",
                                     __FILE__, __LINE__);
            }
          }
        }
        iacc->release_pair_block(i,j,static_cast(t));
      }
    }
  }
}

/*void
TwoBodyMOIntsTransform_ikjy::compute()
{
  init_acc();

  Ref lock = thr_->new_lock();
  Ref int_factory = factory_->integral();
  int_factory->set_basis(space1_->basis(),space2_->basis(),space3_->basis(),space4_->basis());
  Ref tbint = int_factory->grt();
  Ref this_tform = this;
  TwoBodyMOIntsTransform_123Inds* tform_123 = new TwoBodyMOIntsTransform_123Inds(this_tform,0,1,lock,tbint,-100.0,0);
  tform_123->run();
}*/

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
�����������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/transform_ikjy.h��������������������������������������������0000644�0013352�0000144�00000005124�10245263001�022475� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// transform_ikjy.h
//
// Copyright (C) 2004 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma interface
#endif

#ifndef _chemistry_qc_mbptr12_transformikjy_h
#define _chemistry_qc_mbptr12_transformikjy_h

#include 
#include 
#include 
#include 

using namespace std;

namespace sc {

  /** TwoBodyMOIntsTransform_ikjy computes (ik|jy) integrals
      using parallel integrals-direct AO->MO transformation. */

class TwoBodyMOIntsTransform_ikjy : public TwoBodyMOIntsTransform {

  // Initialize the MO integrals accumulator
  void init_acc();
  // Compute required dynamic memory for a given batch size
  distsize_t compute_transform_dynamic_memory_(int ni) const;
  
public:

  TwoBodyMOIntsTransform_ikjy(StateIn&);
  TwoBodyMOIntsTransform_ikjy(const std::string& name, const Ref& factory,
                              const Ref& space1, const Ref& space2,
                              const Ref& space3, const Ref& space4);
  ~TwoBodyMOIntsTransform_ikjy();

  void save_data_state(StateOut&);

  /// Implementation of TwoBodyMOIntsTransform::type()
  std::string type() const { return "ikjy"; }
  /** Returns the number of bytes allocated for each ij-block of integrals of one type
      in MemoryGrp */
  const size_t memgrp_blksize() const;

  /// Computes transformed integrals
  void compute();
  /// Check symmetry of transformed integrals
  void check_int_symm(double threshold = TwoBodyMOIntsTransform::zero_integral) const throw (ProgrammingError);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:


��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/transform_ixjy.cc�������������������������������������������0000644�0013352�0000144�00000021161�10227247634�022665� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// transform_ixjy.cc
//
// Copyright (C) 2004 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#ifdef HAVE_MPIIO
  #include 
#endif
#include 

using namespace std;
using namespace sc;

inline int max(int a,int b) { return (a > b) ? a : b;}

/*-----------
  TwoBodyMOIntsTransform_ixjy
 -----------*/
static ClassDesc TwoBodyMOIntsTransform_ixjy_cd(
  typeid(TwoBodyMOIntsTransform_ixjy),"TwoBodyMOIntsTransform_ixjy",1,"public TwoBodyMOIntsTransform",
  0, 0, create);

TwoBodyMOIntsTransform_ixjy::TwoBodyMOIntsTransform_ixjy(const std::string& name, const Ref& factory,
                                                         const Ref& space1, const Ref& space2,
                                                         const Ref& space3, const Ref& space4) :
  TwoBodyMOIntsTransform(name,factory,space1,space2,space3,space4)
{
  init_vars();
}

TwoBodyMOIntsTransform_ixjy::TwoBodyMOIntsTransform_ixjy(StateIn& si) : TwoBodyMOIntsTransform(si)
{
  init_vars();
}

TwoBodyMOIntsTransform_ixjy::~TwoBodyMOIntsTransform_ixjy()
{
}

void
TwoBodyMOIntsTransform_ixjy::save_data_state(StateOut& so)
{
  TwoBodyMOIntsTransform::save_data_state(so);
}

//////////////////////////////////////////////////////
// Compute required (dynamic) memory
// for a given batch size of the transformation
//
// Only arrays allocated before exiting the loop over
// i-batches are included here  - only these arrays
// affect the batch size.
//////////////////////////////////////////////////////
distsize_t
TwoBodyMOIntsTransform_ixjy::compute_transform_dynamic_memory_(int ni) const
{
  int nproc = msg_->n();
  int nthread = thr_->nthread();

  ///////////////////////////////////////
  // the largest memory requirement will
  // occur just before
  // the end of the i-batch loop (mem)
  ///////////////////////////////////////

  int rank3 = space3_->rank();

  // compute nij as nij on node 0, since nij on node 0 is >= nij on other nodes
  int nij = compute_nij(ni, rank3, nproc, 0);

  int nbasis2 = space2_->basis()->nbasis();
  int nbasis4 = space4_->basis()->nbasis();
  int nfuncmax3 = space3_->basis()->max_nfunction_in_shell();
  int nfuncmax4 = space4_->basis()->max_nfunction_in_shell();
  
  // If basis3 == basis4 then permutational symmetry will be used in second step
  bool basis3_eq_basis4 = (space3_->basis() == space4_->basis());

  distsize_t memsize = sizeof(double)*(num_te_types_*((distsize_t)nthread * ni * nbasis2 * nfuncmax3 * nfuncmax4 // iqrs
						     + (distsize_t)nij * (basis3_eq_basis4 ? 2 : 1) * nbasis2 * nfuncmax4  // iqjs (and iqjr, if necessary) buffers
						     + (distsize_t)nij * nbasis2 * nbasis4 // iqjs_contrib - buffer of half and higher
						     // transformed integrals
						     )
				       );
  return memsize;
}

const size_t
TwoBodyMOIntsTransform_ixjy::memgrp_blksize() const
{
  const int nbasis2 = space2_->basis()->nbasis();
  const int rank2 = space2_->rank();
  const int dim2 = (nbasis2 > rank2) ? nbasis2 : rank2;
  const int nbasis4 = space4_->basis()->nbasis();
  const int rank4 = space4_->rank();
  const int dim4 = (nbasis4 > rank4) ? nbasis4 : rank4;
  return dim2*dim4*sizeof(double);
}

void
TwoBodyMOIntsTransform_ixjy::init_acc()
{
  if (ints_acc_.nonnull())
    return;

  int nij = compute_nij(batchsize_, space3_->rank(), msg_->n(), msg_->me());

  alloc_mem((size_t)num_te_types_*nij*memgrp_blksize());

  switch (ints_method_) {

  case MOIntsTransformFactory::mem_only:
    if (npass_ > 1)
      throw std::runtime_error("TwoBodyMOIntsTransform_ixjy::init_acc() -- cannot use MemoryGrp-based accumulator in multi-pass transformations");
    ints_acc_ = new R12IntsAcc_MemoryGrp(mem_, num_te_types_, space1_->rank(), space3_->rank(), space2_->rank(), space4_->rank());  // Hack to avoid using nfzc and nocc
    break;

  case MOIntsTransformFactory::mem_posix:
    if (npass_ == 1) {
      ints_acc_ = new R12IntsAcc_MemoryGrp(mem_, num_te_types_, space1_->rank(), space3_->rank(), space2_->rank(), space4_->rank());
      break;
    }
    // else use the next case
      
  case MOIntsTransformFactory::posix:
    ints_acc_ = new R12IntsAcc_Node0File(mem_, (file_prefix_+"."+name_).c_str(), num_te_types_,
                                         space1_->rank(), space3_->rank(), space2_->rank(), space4_->rank());
    break;

#if HAVE_MPIIO
  case MOIntsTransformFactory::mem_mpi:
    if (npass_ == 1) {
      ints_acc_ = new R12IntsAcc_MemoryGrp(mem_, num_te_types_, space1_->rank(), space3_->rank(), space2_->rank(), space4_->rank());
      break;
    }
    // else use the next case

  case MOIntsTransformFactory::mpi:
    ints_acc_ = new R12IntsAcc_MPIIOFile_Ind(mem_, (file_prefix_+"."+name_).c_str(), num_te_types_,
                                             space1_->rank(), space3_->rank(), space2_->rank(), space4_->rank());
    break;
#endif
  
  default:
    throw std::runtime_error("TwoBodyMOIntsTransform_ixjy::init_acc() -- invalid integrals store method");
  }
}

void
TwoBodyMOIntsTransform_ixjy::check_int_symm(double threshold) const throw (ProgrammingError)
{
  Ref iacc = ints_acc();
  if (!iacc->is_committed())
    throw ProgrammingError("TwoBodyMOIntsTransform_ixjy::check_int_symm() is called but integrals not computed yet",
                           __FILE__, __LINE__);

  int num_te_types = iacc->num_te_types();
  int ni = iacc->ni();
  int nj = iacc->nj();
  int nx = iacc->nx();
  int ny = iacc->ny();
  vector isyms = space1_->mosym();
  vector jsyms = space3_->mosym();
  vector xsyms = space2_->mosym();
  vector ysyms = space4_->mosym();
  
  int me = msg_->me();
  vector twi_map;
  int ntasks_with_ints = iacc->tasks_with_access(twi_map);
  if (!iacc->has_access(me))
    return;
  
  int ij=0;
  for(int i=0; iretrieve_pair_block(i,j,static_cast(t));
        int xy=0;
        for(int x=0; x threshold) {
              ExEnv::outn() << scprintf("Integral type=%d i=%d x=%d j=%d y=%d should be zero\n",t,i,x,j,y);
              throw ProgrammingError("TwoBodyMOIntsTransform_ixjy::check_int_symm() -- nonzero nonsymmetric integrals are detected",
                                     __FILE__, __LINE__);
            }
          }
        }
        iacc->release_pair_block(i,j,static_cast(t));
      }
    }
  }
}

/*void
TwoBodyMOIntsTransform_ixjy::compute()
{
  init_acc();
  
  Ref lock = thr_->new_lock();
  Ref int_factory = factory_->integral();
  int_factory->set_basis(space1_->basis(),space2_->basis(),space3_->basis(),space4_->basis());
  Ref tbint = int_factory->grt();
  Ref this_tform = this;
  TwoBodyMOIntsTransform_123Inds* tform_123 = new TwoBodyMOIntsTransform_123Inds(this_tform,0,1,lock,tbint,-100.0,0);
  tform_123->run();
}*/

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/transform_ixjy.h��������������������������������������������0000644�0013352�0000144�00000005121�10245263001�022507� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// transform_ixjy.h
//
// Copyright (C) 2004 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma interface
#endif

#ifndef _chemistry_qc_mbptr12_transformixjy_h
#define _chemistry_qc_mbptr12_transformixjy_h

#include 
#include 
#include 
#include 

using namespace std;

namespace sc {

  /** TwoBodyMOIntsTransform_ixjy computes (ix|jy) integrals
      using parallel integrals-direct AO->MO transformation. */

class TwoBodyMOIntsTransform_ixjy : public TwoBodyMOIntsTransform {

  // Initialize the MO integrals accumulator
  void init_acc();
  // Compute required dynamic memory for a given batch size
  distsize_t compute_transform_dynamic_memory_(int ni) const;

public:

  TwoBodyMOIntsTransform_ixjy(StateIn&);
  TwoBodyMOIntsTransform_ixjy(const std::string& name, const Ref& factory,
                              const Ref& space1, const Ref& space2,
                              const Ref& space3, const Ref& space4);
  ~TwoBodyMOIntsTransform_ixjy();

  void save_data_state(StateOut&);

  /// Implementation of TwoBodyMOIntsTransform::type()
  std::string type() const { return "ixjy"; }

  /** Returns the number of bytes allocated for each ij-block of integrals of one type
    in MemoryGrp */
  const size_t memgrp_blksize() const;

  /// Computes transformed integrals
  void compute();
  /// Check symmetry of transformed integrals
  void check_int_symm(double threshold = TwoBodyMOIntsTransform::zero_integral) const throw (ProgrammingError);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:


�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/transform_tbint.cc������������������������������������������0000644�0013352�0000144�00000026363�10174263041�023022� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// transform_tbint.cc
//
// Copyright (C) 2004 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

inline int max(int a,int b) { return (a > b) ? a : b;}

/*-----------
  TwoBodyMOIntsTransform
 -----------*/
static ClassDesc TwoBodyMOIntsTransform_cd(
  typeid(TwoBodyMOIntsTransform),"TwoBodyMOIntsTransform",1,"virtual public SavableState",
  0, 0, 0);

TwoBodyMOIntsTransform::TwoBodyMOIntsTransform(const std::string& name, const Ref& factory,
                                               const Ref& space1, const Ref& space2,
                                               const Ref& space3, const Ref& space4) :
  name_(name), factory_(factory), space1_(space1), space2_(space2), space3_(space3), space4_(space4)
{
  mem_ = MemoryGrp::get_default_memorygrp();
  msg_ = MessageGrp::get_default_messagegrp();
  thr_ = ThreadGrp::get_default_threadgrp();

  // Default values
  num_te_types_ = 1;
  memory_ = factory_->memory();
  debug_ = factory_->debug();
  dynamic_ = factory_->dynamic();
  print_percent_ = factory_->print_percent();
  ints_method_ = factory_->ints_method();
  file_prefix_ = factory_->file_prefix();
}

TwoBodyMOIntsTransform::TwoBodyMOIntsTransform(StateIn& si) : SavableState(si)
{
  si.get(name_);
  factory_ << SavableState::restore_state(si);
  ints_acc_ << SavableState::restore_state(si);
  
  space1_ << SavableState::restore_state(si);
  space2_ << SavableState::restore_state(si);
  space3_ << SavableState::restore_state(si);
  space4_ << SavableState::restore_state(si);

  mem_ = MemoryGrp::get_default_memorygrp();
  msg_ = MessageGrp::get_default_messagegrp();
  thr_ = ThreadGrp::get_default_threadgrp();

  si.get(num_te_types_);
  double memory; si.get(memory); memory_ = (size_t) memory;
  si.get(debug_);
  int dynamic; si.get(dynamic); dynamic_ = (bool) dynamic;
  si.get(print_percent_);
  int ints_method; si.get(ints_method); ints_method_ = (MOIntsTransformFactory::StoreMethod) ints_method;
  si.get(file_prefix_);
}

TwoBodyMOIntsTransform::~TwoBodyMOIntsTransform()
{
}

void
TwoBodyMOIntsTransform::save_data_state(StateOut& so)
{
  so.put(name_);
  SavableState::save_state(factory_.pointer(),so);
  SavableState::save_state(ints_acc_.pointer(),so);
  
  SavableState::save_state(space1_.pointer(),so);
  SavableState::save_state(space2_.pointer(),so);
  SavableState::save_state(space3_.pointer(),so);
  SavableState::save_state(space4_.pointer(),so);

  so.put(num_te_types_);
  so.put((double)memory_);
  so.put(debug_);
  so.put((int)dynamic_);
  so.put(print_percent_);
  so.put((int)ints_method_);
  so.put(file_prefix_);
}

void
TwoBodyMOIntsTransform::set_num_te_types(const int num_te_types)
{
  // need to figure out how to determine the number of te types supported by this TwoBodyInt
  if (num_te_types < 1 || num_te_types > TwoBodyInt::num_tbint_types)
    throw std::runtime_error("TwoBodyMOIntsTransform::set_num_te_types() -- ");
  num_te_types_ = num_te_types;
  init_vars();
}

void
TwoBodyMOIntsTransform::set_memory(const size_t memory)
{
  memory_ = memory;
  init_vars();
}

Ref
TwoBodyMOIntsTransform::mem() const {return mem_; }

Ref
TwoBodyMOIntsTransform::msg() const {return  msg_; }

Ref
TwoBodyMOIntsTransform::ints_acc() const {return ints_acc_; }

Ref
TwoBodyMOIntsTransform::space1() const {return space1_;}

Ref
TwoBodyMOIntsTransform::space2() const {return space2_;}

Ref
TwoBodyMOIntsTransform::space3() const {return space3_;}

Ref
TwoBodyMOIntsTransform::space4() const {return space4_;}

double
TwoBodyMOIntsTransform::print_percent() const {return print_percent_; }

int
TwoBodyMOIntsTransform::batchsize() const {return batchsize_; }

int
TwoBodyMOIntsTransform::debug() const {return debug_; }

bool
TwoBodyMOIntsTransform::dynamic() const {return dynamic_; }

int
TwoBodyMOIntsTransform::num_te_types() const { return num_te_types_; }

unsigned int
TwoBodyMOIntsTransform::restart_orbital() const {
  return (ints_acc_.null() ? 0 : ints_acc_->next_orbital());
}


///////////////////////////////////////////////////////
// Compute the batchsize for the transformation
//
// Only arrays allocated before exiting the loop over
// i-batches are included here  - only these arrays
// affect the batch size.
///////////////////////////////////////////////////////
int
TwoBodyMOIntsTransform::compute_transform_batchsize_(size_t mem_static, int rank_i)
{
  // Check is have enough for even static objects
  size_t mem_dyn = 0;
  if (memory_ <= mem_static)
    return 0;
  else
    mem_dyn = memory_ - mem_static;

  // Determine if calculation is possible at all (i.e., if ni=1 possible)
  int ni = 1;
  distsize_t maxdyn = compute_transform_dynamic_memory_(ni);
  if (maxdyn > mem_dyn) {
    return 0;
  }

  ni = 2;
  while (ni<=rank_i) {
    maxdyn = compute_transform_dynamic_memory_(ni);
    if (maxdyn >= mem_dyn) {
      ni--;
      break;
    }
    ni++;
  }
  if (ni > rank_i) ni = rank_i;

  return ni;
}


void
TwoBodyMOIntsTransform::init_vars()
{
  int me = msg_->me();

  int restart_orbital = ints_acc_.nonnull() ? ints_acc_->next_orbital() : 0;
  int rank_i = space1_->rank() - restart_orbital;

  mem_static_ = 0;
  if (me == 0) {
    // mem_static should include storage in MOIndexSpace
    mem_static_ = space1_->memory_in_use() +
                  space2_->memory_in_use() +
                  space3_->memory_in_use() +
                  space4_->memory_in_use(); // scf vector
    int nthreads = thr_->nthread();
    // ... plus the integrals evaluators
    mem_static_ += nthreads * factory_->integral()->storage_required_grt(space1_->basis(),space2_->basis(),
                                                            space3_->basis(),space4_->basis());
    batchsize_ = compute_transform_batchsize_(mem_static_,rank_i); 
  }

  // Send value of ni and mem_static to other nodes
  msg_->bcast(batchsize_);
  double mem_static_double = static_cast(mem_static_);
  msg_->bcast(mem_static_double);
  mem_static_ = static_cast(mem_static_double);

  if (batchsize_ == 0)
    throw std::runtime_error("TwoBodyMOIntsTransform::init_vars() -- batch size is 0: more memory or processors are needed");
  
  npass_ = 0;
  int rest = 0;
  if (batchsize_ == rank_i) {
    npass_ = 1;
    rest = 0;
  }
  else {
    rest = rank_i%batchsize_;
    npass_ = (rank_i - rest)/batchsize_ + 1;
    if (rest == 0) npass_--;
  }
}

void
TwoBodyMOIntsTransform::reinit_acc()
{
  if (ints_acc_.nonnull())
    ints_acc_ = 0;
  init_acc();
}

void
TwoBodyMOIntsTransform::obsolete()
{
  reinit_acc();
}

void
TwoBodyMOIntsTransform::alloc_mem(const size_t localmem)
{
  if (mem_.null())
    throw std::runtime_error("TwoBodyMOIntsTransform::alloc_mem() -- memory group not initialized");
  mem_->set_localsize(localmem);
  if (debug_ >= 1) {
    ExEnv::out0() << indent
                  << "Size of global distributed array:       "
                  << mem_->totalsize()
                  << " Bytes" << endl;
  }
}

void
TwoBodyMOIntsTransform::dealloc_mem()
{
  if (mem_.null())
    throw std::runtime_error("TwoBodyMOIntsTransform::dealloc_mem() -- memory group not initialized");
  mem_->set_localsize(0);
}

int
TwoBodyMOIntsTransform::compute_nij(const int rank_i, const int rank_j, const int nproc, const int me)
{
  // compute nij as nij on node 0, since nij on node 0 is >= nij on other nodes
  int index = 0;
  int nij = 0;
  for (int i=0; inext_orbital() : 0;
  int rank_i_restart = space1_->rank() - restart_orbital;

  os << indent
     << "Memory available per node:      " << memory_ << " Bytes"
     << endl;
  os << indent
     << "Static memory used per node:    " << mem_static_ << " Bytes"
     << endl;
  os << indent
     << "Total memory used per node:     " << mem_dyn+mem_static_ << " Bytes"
     << endl;
  os << indent
     << "Memory required for one pass:   "
     << compute_transform_dynamic_memory_(rank_i_restart)+mem_static_
     << " Bytes"
     << endl;
  os << indent
     << "Minimum memory required:        "
     << compute_transform_dynamic_memory_(1)+mem_static_
     << " Bytes"
     << endl;
  os << indent
     << "Number of passes:               " << (rank_i_restart+batchsize_-1)/batchsize_
     << endl;
  os << indent
     << "Batch size:                     " << batchsize_
     << endl;
}

void
TwoBodyMOIntsTransform::mospace_report(std::ostream& os) const
{
  os << indent << "MO space 1" << endl << incindent;
  space1_->print_summary(os);  os << decindent;
  os << indent << "MO space 2" << endl << incindent;
  space2_->print_summary(os);  os << decindent;
  os << indent << "MO space 3" << endl << incindent;
  space3_->print_summary(os);  os << decindent;
  os << indent << "MO space 4" << endl << incindent;
  space4_->print_summary(os);  os << decindent;
}

void
TwoBodyMOIntsTransform::print_header(std::ostream& os) const
{
  if (debug_ >= 0)
    os << indent << "Entered " << name_ << " integrals evaluator (transform type " << type() <<")" << endl;
  os << incindent;

  int nproc = msg_->n();
  if (debug_ >= 1)
    os << indent << scprintf("nproc = %i", nproc) << endl;
  
  if (restart_orbital() && debug_ >= 1) {
    os << indent
       << scprintf("Restarting at orbital %d",
                   restart_orbital()) << endl;
  }
  
  memory_report(os);
  if (dynamic_)
    os << indent << "Using dynamic load balancing." << endl;
  if (debug_ >= 1)
    mospace_report(os);
}

void
TwoBodyMOIntsTransform::print_footer(std::ostream& os) const
{
  os << decindent;
  if (debug_ >= 0)
    os << indent << "Exited " << name_ << " integrals evaluator (transform type " << type() <<")" << endl;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/transform_tbint.h�������������������������������������������0000644�0013352�0000144�00000016225�10264574062�022670� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// transform_tbint.h
//
// Copyright (C) 2004 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma interface
#endif

#ifndef _chemistry_qc_mbptr12_transformtbint_h
#define _chemistry_qc_mbptr12_transformtbint_h

#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;

namespace sc {

class MOIntsTransformFactory;

  /** TwoBodyMOIntsTransform computes two-body integrals in MO basis
      using parallel integrals-direct AO->MO transformation. */

class TwoBodyMOIntsTransform : virtual public SavableState {

  // Construct the integrals accumulator object
  // This function depends on the particulars of the transformation
  virtual void init_acc() = 0;
  // Compute required dynamic memory for a given batch size
  // implementation depends on the particulars of the concrete type
  virtual distsize_t compute_transform_dynamic_memory_(int ni) const = 0;

protected:
  /** By default, integrals smaller than zero_integral are considered zero.
      This constant is only used in checking integrals, not computing them. */
  static const double zero_integral = 1.0e-12;
  /// Predefined enumerated type for the MO spaces
  typedef struct {
    enum {Space1, Space2, Space3, Space4};
  } MOSpaces;

  std::string name_;
  Ref factory_;

  Ref top_mole_;   // Top-level molecular energy to enable checkpointing
  Ref msg_;
  Ref mem_;
  Ref thr_;
  // Integrals accumulator
  Ref ints_acc_;

  Ref space1_;
  Ref space2_;
  Ref space3_;
  Ref space4_;

  int num_te_types_;
  size_t memory_;
  bool dynamic_;
  double print_percent_;
  DistShellPair::SharedData spdata_;
  int debug_;
  MOIntsTransformFactory::StoreMethod ints_method_;
  std::string file_prefix_;

  // These variables are never saved but computed every time in case environment
  // has changed or it's a restart  
  size_t mem_static_;
  int batchsize_;
  int npass_;

  /// returns index in range of space1_ where to start the transformation
  unsigned int restart_orbital() const;
  
  // Compute used static memory and batch size
  void init_vars();
  // Re-construct the integrals accumulator object
  void reinit_acc();
  // Allocate distributed memory
  void alloc_mem(const size_t localmem);
  // Deallocate distributed memory
  void dealloc_mem();

  // Compute batchsize given the amount of used static memory and
  // the number of i-orbitals
  int compute_transform_batchsize_(size_t mem_static, int rank_i);

  // Compute the number of ij-pairs per this task
  static int compute_nij(const int rank_i, const int rank_j, const int nproc, const int me);

  /** Generates a report on memory for the transform : user-specified limits, projected and actual use.
      Assumes formatting info from ExEnv::out0().
   */
  void memory_report(std::ostream& os = ExEnv::out0()) const;
  /** Generates a report on MO spaces for the transform.
      Assumes formatting info from ExEnv::out0().
   */
  void mospace_report(std::ostream& os = ExEnv::out0()) const;

  /** Prints out standard header. Call at the beginning of compute().
   */
  void print_header(std::ostream& os = ExEnv::out0()) const;
  /** Prints out standard footer. Call at the end of compute().
   */
  void print_footer(std::ostream& os = ExEnv::out0()) const;
    
public:

  TwoBodyMOIntsTransform(StateIn&);
  TwoBodyMOIntsTransform(const std::string& name, const Ref& factory,
                         const Ref& space1, const Ref& space2,
                         const Ref& space3, const Ref& space4);
  ~TwoBodyMOIntsTransform();

  void save_data_state(StateOut&);

  /// Returns the name of the transform
  std::string name() const {return name_;}
  /// Returns a short label which uniquely identifies the type of transform
  virtual std::string type() const =0;
  /// Returns the MemoryGrp object
  Ref mem() const;
  /// Returns the MessageGrp object
  Ref msg() const;
  /// Returns the integrals accumulator object
  Ref ints_acc() const;
  /// Returns MOIndexSpace object 1
  Ref space1() const;
  /// Returns MOIndexSpace object 2
  Ref space2() const;
  /// Returns MOIndexSpace object 3
  Ref space3() const;
  /// Returns MOIndexSpace object 4
  Ref space4() const;

  /// Returns the update print frequency
  double print_percent() const;
  /// Returns the batchsize for each pass of the transformation
  int batchsize() const;
  /// Returns the debug level
  int debug() const;
  /// Returns whether to use dynamic load balancing
  bool dynamic() const;
  /// Returns the number of types of two body integrals computed
  int num_te_types() const;
  /** Returns the number of bytes allocated for each ij-block of integrals of one type
      in MemoryGrp. It's guaranteed to be divisible by sizeof(double).
    */
  virtual const size_t memgrp_blksize() const =0;
  
  /// Specifies the top-level MolecularEnergy object to use for checkpointing
  void set_top_mole(const Ref& top_mole) { top_mole_ = top_mole; }

  /** Specifies how many integral types computed by TwoBodyInt to be transformed
      Default is 1. */
  void set_num_te_types(const int num_te_types);
  void set_memory(const size_t memory);
  void set_debug(int debug) { debug_ = debug; }
  void set_dynamic(bool dynamic) { dynamic_ = dynamic; }
  void set_print_percent(double print_percent) { print_percent_ = print_percent; }

  /// Computes transformed integrals
  virtual void compute() = 0;
  /// Check symmetry of transformed integrals
  virtual void check_int_symm(double threshold = TwoBodyMOIntsTransform::zero_integral) const throw (ProgrammingError) =0;
  /// Make the transform obsolete. Next call to compute() will recompute
  virtual void obsolete();

  /** Returns a that data that must be shared between all DistShellPair
   * objects. */
  DistShellPair::SharedData *shell_pair_data() { return &spdata_; }

};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:


���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/twobodygrid.cc����������������������������������������������0000644�0013352�0000144�00000015520�10177010616�022136� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// twobodygrid.cc
//
// Copyright (C) 2004 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

/*---------------
  TwoBodyGrid
 ---------------*/
static ClassDesc TwoBodyGrid_cd(
  typeid(TwoBodyGrid),"TwoBodyGrid",1,"virtual public SavableState",
  0, create, create);

TwoBodyGrid::TwoBodyGrid(StateIn& si) : SavableState(si), O_(0.0)
{
  si.get(name_);
  int npts; si.get(npts); r1_.resize(npts); r2_.resize(npts);
  for(int pt=0; pt& keyval)
{
  name_ = keyval->stringvalue("name",KeyValValuestring("two-body grid"));

  // Default is to assume Cartesian coordinates
  bool polar = keyval->booleanvalue("polar",KeyValValueboolean((int)false));

  bool O_is_given = keyval->exists("origin");
  if (O_is_given) {
    const int dim = keyval->count("origin");
    if (dim != 3)
      throw std::runtime_error("TwoBodyGrid::TwoBodyGrid() -- keyword origin must be an array of 3 elements");
    for(int xyz=0; xyz<3; xyz++)
      O_.elem(xyz) = keyval->doublevalue("origin",xyz);
  }
  else
    O_ = 0.0;

  bool r1_is_given = keyval->exists("r1");
  bool r2_is_given = keyval->exists("r2");
  if (r1_is_given == false)
    throw std::runtime_error("TwoBodyGrid::TwoBodyGrid() -- keyword r1 must be given");
  if (r2_is_given == false)
    throw std::runtime_error("TwoBodyGrid::TwoBodyGrid() -- keyword r2 must be given");

  const int nelem1 = keyval->count("r1");
  const int nelem2 = keyval->count("r2");
  if (nelem1 == 0)
    throw std::runtime_error("TwoBodyGrid::TwoBodyGrid() -- keyword r1 must be an array of 3-dimensional vectors");
  if (nelem2 == 0)
    throw std::runtime_error("TwoBodyGrid::TwoBodyGrid() -- keyword r2 must be an array of 3-dimensional vectors");
  if (nelem1 != nelem2 && nelem1 != 1 && nelem2 != 1)
    throw std::runtime_error("TwoBodyGrid::TwoBodyGrid() -- keyword arrays r1 and r2 must have the same number of elements, \
otherwise one of the arrays must contain one element only");

  const int nelem = (nelem1 > nelem2) ? nelem1 : nelem2;
  
  r1_.resize(nelem);
  r2_.resize(nelem);

  if (nelem1 == 1) {
    SCVector3 R1;
    const int dim = keyval->count("r1",0);
    if (dim != 3)
      throw std::runtime_error("TwoBodyGrid::TwoBodyGrid() -- keyword r1:0 must be an array of 3 elements");
    for(int xyz=0; xyz<3; xyz++)
      R1.elem(xyz) = keyval->doublevalue("r1",0,xyz);
    
    if (polar)
      for(int i=0; icount("r1",i);
      if (dim != 3) {
        std::string errmsg("TwoBodyGrid::TwoBodyGrid() -- keyword r1:");
        errmsg += i + "must be an array of 3 elements";
        throw std::runtime_error(errmsg.c_str());
      }
      for(int xyz=0; xyz<3; xyz++)
        R1.elem(xyz) = keyval->doublevalue("r1",i,xyz);
      if (polar) {
        r1_[i].spherical_to_cartesian(R1);
        r1_[i] += O_;
      }
      else
        r1_[i] = R1 + O_;
    }
  }

  if (nelem2 == 1) {
    SCVector3 R2;
    const int dim = keyval->count("r2",0);
    if (dim != 3)
      throw std::runtime_error("TwoBodyGrid::TwoBodyGrid() -- keyword r2:0 must be an array of 3 elements");
    for(int xyz=0; xyz<3; xyz++)
      R2.elem(xyz) = keyval->doublevalue("r2",0,xyz);

    if (polar)
      for(int i=0; icount("r2",i);
      if (dim != 3) {
        std::string errmsg("TwoBodyGrid::TwoBodyGrid() -- keyword r2:");
        errmsg += i + "must be an array of 3 elements";
        throw std::runtime_error(errmsg.c_str());
      }
      for(int xyz=0; xyz<3; xyz++)
        R2.elem(xyz) = keyval->doublevalue("r2",i,xyz);
      if (polar) {
        r2_[i].spherical_to_cartesian(R2);
        r2_[i] += O_;
      }
      else
        r2_[i] = R2 + O_;
    }
  }  
}

TwoBodyGrid::~TwoBodyGrid()
{
}

void
TwoBodyGrid::save_data_state(StateOut& so)
{
  so.put(name_);
  const int npts = r1_.size();
  so.put(npts);
  for(int pt=0; pt
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma interface
#endif

#ifndef _chemistry_qc_mbptr12_twobodygrid_h
#define _chemistry_qc_mbptr12_twobodygrid_h

#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;

namespace sc {

  /** Class TwoBodyGrid describes a set of coordinates of 2 particles.
      */

class TwoBodyGrid : virtual public SavableState {

  std::string name_;               // String identifier for the grid
  vector r1_;           // Cartesian coordinates of particle 1
  vector r2_;           // Cartesian coordinates of particle 2
  SCVector3 O_;                   // The origin with respect to which r1 and r2 are defined

public:
  TwoBodyGrid(StateIn&);
  /** The KeyVal constructor.
    */
  TwoBodyGrid(const Ref&);
  ~TwoBodyGrid();

  void save_data_state(StateOut&);

  const std::string& name() const;
  int nelem() const;
  const SCVector3& origin() const;

  /// Cartesian coordinates of particle 1 at grid point i with respect to origin O
  SCVector3 xyz1(int i, const SCVector3& O=SCVector3(0.0)) const;
  /// Cartesian coordinates of particle 2 at grid point i with respect to origin O
  SCVector3 xyz2(int i, const SCVector3& O=SCVector3(0.0)) const;
  /// Spherical polar coordinates of particle 1 at grid point i with respect to origin O
  SCVector3 rtp1(int i, const SCVector3& O=SCVector3(0.0)) const;
  /// Spherical polar coordinates of particle 2 at grid point i with respect to origin O
  SCVector3 rtp2(int i, const SCVector3& O=SCVector3(0.0)) const;
  /// Prints out this
  void print(std::ostream&o=ExEnv::out0()) const;

};


}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:


���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/vxb_eval_info.cc��������������������������������������������0000644�0013352�0000144�00000020554�10273737747�022447� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// vxb_eval_info.cc
//
// Copyright (C) 2003 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

inline int max(int a,int b) { return (a > b) ? a : b;}

/*---------------
  R12IntEvalInfo
 ---------------*/
static ClassDesc R12IntEvalInfo_cd(
  typeid(R12IntEvalInfo),"R12IntEvalInfo",4,"virtual public SavableState",
  0, 0, create);

R12IntEvalInfo::R12IntEvalInfo(MBPT2_R12* mbptr12)
{
  // Default values
  memory_ = DEFAULT_SC_MEMORY;
  debug_ = 0;
  dynamic_ = false;
  print_percent_ = 10.0;

  wfn_ = mbptr12;
  ref_ = mbptr12->ref();
  integral_ = mbptr12->integral();
  bs_ = mbptr12->basis();
  bs_aux_ = mbptr12->aux_basis();
  bs_vir_ = mbptr12->vir_basis();

  matrixkit_ = SCMatrixKit::default_matrixkit();
  mem_ = MemoryGrp::get_default_memorygrp();
  msg_ = MessageGrp::get_default_messagegrp();
  thr_ = ThreadGrp::get_default_threadgrp();

  integral_->set_basis(bs_);
  Ref plist = integral_->petite_list();
  RefSCDimension oso_dim = plist->SO_basisdim();
  nocc_ = 0;
  for (int i=0; in(); i++) {
    if (ref_->occupation(i) == 2.0) nocc_++;
  }
  nfzc_ = mbptr12->nfzcore();
  nfzv_ = mbptr12->nfzvirt();

  ints_method_ = mbptr12->r12ints_method();
  ints_file_ = mbptr12->r12ints_file();

  eigen2_();

  abs_method_ = mbptr12->abs_method();
  construct_ri_basis_(false);
  construct_orthog_vir_();

  tfactory_ = new MOIntsTransformFactory(integral_,obs_space_);
  tfactory_->set_memory(memory_);
  tfactory_->set_file_prefix(ints_file_);
}

R12IntEvalInfo::R12IntEvalInfo(StateIn& si) : SavableState(si)
{
  wfn_ = require_dynamic_cast(SavableState::restore_state(si),
					     "R12IntEvalInfo::R12IntEvalInfo");
  ref_ << SavableState::restore_state(si);
  integral_ << SavableState::restore_state(si);
  bs_ << SavableState::restore_state(si);
  bs_aux_ << SavableState::restore_state(si);
  bs_vir_ << SavableState::restore_state(si);
  bs_ri_ << SavableState::restore_state(si);

  matrixkit_ = SCMatrixKit::default_matrixkit();
  mem_ = MemoryGrp::get_default_memorygrp();
  msg_ = MessageGrp::get_default_messagegrp();
  thr_ = ThreadGrp::get_default_threadgrp();

  si.get(nocc_);
  si.get(nfzc_);
  si.get(nfzv_);

  int ints_method; si.get(ints_method); ints_method_ = (StoreMethod) ints_method;
  si.get(ints_file_);

  double memory; si.get(memory); memory_ = (size_t) memory;
  si.get(debug_);
  int dynamic; si.get(dynamic); dynamic_ = (bool) dynamic;

  if (si.version(::class_desc()) >= 2) {
    si.get(print_percent_);
  }

  if (si.version(::class_desc()) >= 3) {
    int absmethod; si.get(absmethod); abs_method_ = (LinearR12::ABSMethod) absmethod;
  }

  if (si.version(::class_desc()) >= 4) {
    obs_space_ << SavableState::restore_state(si);
    abs_space_ << SavableState::restore_state(si);
    ribs_space_ << SavableState::restore_state(si);
    act_occ_space_ << SavableState::restore_state(si);
    occ_space_ << SavableState::restore_state(si);
    occ_space_symblk_ << SavableState::restore_state(si);
    act_vir_space_ << SavableState::restore_state(si);
    vir_space_ << SavableState::restore_state(si);
    vir_space_symblk_ << SavableState::restore_state(si);
    tfactory_ << SavableState::restore_state(si);
  }

  eigen2_();
}

R12IntEvalInfo::~R12IntEvalInfo()
{
}

void R12IntEvalInfo::save_data_state(StateOut& so)
{
  SavableState::save_state(wfn_,so);
  SavableState::save_state(ref_.pointer(),so);
  SavableState::save_state(integral_.pointer(),so);
  SavableState::save_state(bs_.pointer(),so);
  SavableState::save_state(bs_aux_.pointer(),so);
  SavableState::save_state(bs_vir_.pointer(),so);
  SavableState::save_state(bs_ri_.pointer(),so);

  so.put(nocc_);
  so.put(nfzc_);
  so.put(nfzv_);

  so.put((int)ints_method_);
  so.put(ints_file_);

  so.put((double)memory_);
  so.put(debug_);
  so.put((int)dynamic_);
  so.put(print_percent_);
  so.put((int)abs_method_);
  
  SavableState::save_state(obs_space_.pointer(),so);
  SavableState::save_state(abs_space_.pointer(),so);
  SavableState::save_state(ribs_space_.pointer(),so);
  SavableState::save_state(act_occ_space_.pointer(),so);
  SavableState::save_state(occ_space_.pointer(),so);
  SavableState::save_state(occ_space_symblk_.pointer(),so);
  SavableState::save_state(act_vir_space_.pointer(),so);
  SavableState::save_state(vir_space_.pointer(),so);
  SavableState::save_state(vir_space_symblk_.pointer(),so);
  SavableState::save_state(tfactory_.pointer(),so);
}

const std::string& R12IntEvalInfo::ints_file() const
{
  return ints_file_;
}

void
R12IntEvalInfo::set_memory(const size_t memory)
{
  if (memory > 0)
    memory_ = memory;
  tfactory_->set_memory(memory_);
}


void
R12IntEvalInfo::set_absmethod(LinearR12::ABSMethod abs_method)
{
  if (abs_method != abs_method_) {
    abs_method = abs_method_;
    construct_ri_basis_(false);
  }
}


void R12IntEvalInfo::eigen2_()
{
  Ref molecule = bs_->molecule();
  Ref so_matrixkit = bs_->so_matrixkit();
  Ref plist = ref_->integral()->petite_list();
  RefSCDimension oso_dim = plist->SO_basisdim();

  if (debug_) ExEnv::out0() << indent << "R12IntEvalInfo: eigen_" << endl;
  if (debug_) ExEnv::out0() << indent << "getting fock matrix" << endl;
  // get the closed shell AO fock matrices -- this is where SCF is computed
  RefSymmSCMatrix fock_c_so = ref_->fock(0);
  ExEnv::out0() << endl;
  
  // transform the AO fock matrices to the MO basis
  RefSymmSCMatrix fock_c_mo1 = so_matrixkit->symmmatrix(oso_dim);
  RefSCMatrix vecs_so_mo1 = ref_->eigenvectors();
  
  fock_c_mo1.assign(0.0);
  fock_c_mo1.accumulate_transform(vecs_so_mo1.t(), fock_c_so);
  fock_c_so = 0;
  
  if (debug_) ExEnv::out0() << indent << "diagonalizing" << endl;
  // diagonalize the fock matrix
  RefDiagSCMatrix vals = fock_c_mo1.eigvals();
  
  // compute the AO to new MO scf vector
  if (debug_) ExEnv::out0() << indent << "AO to MO" << endl;
  RefSCMatrix so_ao = plist->sotoao();
  RefSCMatrix vecs = so_ao.t() * vecs_so_mo1;

  mo_space_ = new MOIndexSpace("symmetry-blocked MOs", vecs, bs_, integral(),
                               vals, 0, 0, MOIndexSpace::symmetry);
  obs_space_ = new MOIndexSpace("MOs sorted by energy", vecs, bs_, integral(),
                                vals, 0, 0);
  occ_space_ = new MOIndexSpace("occupied MOs sorted by energy", vecs, bs_,
                                integral(), vals, 0, mo_space_->rank() - nocc_);
  occ_space_symblk_ = new MOIndexSpace("occupied MOs symmetry-blocked", vecs, bs_,
                                       integral(), vals, 0, mo_space_->rank() - nocc_,
                                       MOIndexSpace::symmetry);

  if (nfzc_ == 0)
    act_occ_space_ = occ_space_;
  else
    act_occ_space_ = new MOIndexSpace("active occupied MOs sorted by energy", vecs,
                                      bs_, integral(), vals, nfzc_,
                                      mo_space_->rank() - nocc_);

  if (debug_) ExEnv::out0() << indent << "R12IntEvalInfo: eigen2_ done" << endl;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
����������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/vxb_eval_info.h���������������������������������������������0000644�0013352�0000144�00000022715�10273737747�022312� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// vxb_eval_info.h
//
// Copyright (C) 2003 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma interface
#endif

#ifndef _chemistry_qc_mbptr12_vxbevalinfo_h
#define _chemistry_qc_mbptr12_vxbevalinfo_h

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

namespace sc {

class MBPT2_R12;

  /** Class R12IntEvalInfo contains information necessary for R12 intermediate
      evaluators */

class R12IntEvalInfo : virtual public SavableState {

public:

  /// Describes the method of storing transformed MO integrals. See MBPT2_R12.
  enum StoreMethod { mem_posix = 0, posix = 1, mem_mpi = 2, mpi = 3, mem_only = 4 };

private:

  Wavefunction* wfn_;     // Wavefunction that owns this
  Ref ref_;
  Ref integral_;
  Ref bs_;
  Ref bs_aux_;
  Ref bs_vir_;
  Ref bs_ri_;
  Ref matrixkit_;
  Ref msg_;
  Ref mem_;
  Ref thr_;

  int nocc_;
  int nfzc_;
  int nfzv_;

  size_t memory_;
  bool dynamic_;
  double print_percent_;
  int debug_;
  StoreMethod ints_method_;
  std::string ints_file_;
  LinearR12::ABSMethod abs_method_;

  int nlindep_aux_;
  int nlindep_vir_;
  int nlindep_ri_;
  
  Ref mo_space_;   // symblocked MO space
  Ref obs_space_;  // energy-sorted MO space
  Ref abs_space_;
  Ref ribs_space_;
  Ref act_occ_space_;
  Ref occ_space_;
  Ref occ_space_symblk_;
  Ref act_vir_space_;
  Ref vir_space_;
  Ref vir_space_symblk_;
  Ref tfactory_;

  // construct the RI basis based on abs_method
  void construct_ri_basis_(bool safe);
  void construct_ri_basis_ks_(bool safe);
  void construct_ri_basis_ksplus_(bool safe);
  void construct_ri_basis_ev_(bool safe);
  void construct_ri_basis_evplus_(bool safe);
  // Uses ri_basis to construct a basis that spans the orthogonal complement to the OBS
  void construct_ortho_comp_svd_();
  // Returns true if ABS spans OBS
  bool abs_spans_obs_();
  // Construct eigenvector and eigenvalues sorted by energy
  void eigen2_();
  // Construct orthog_aux_
  void construct_orthog_aux_();
  // Construct orthog_vir_
  void construct_orthog_vir_();
  // Construct orthog_ri_
  void construct_orthog_ri_();

public:
  R12IntEvalInfo(StateIn&);
  /// Constructs an R12IntEvalInfo object using data from the MBPT2_R12 object
  R12IntEvalInfo(MBPT2_R12*);
  ~R12IntEvalInfo();

  void save_data_state(StateOut&);

  /** Sets whether to use dynamic load balancing in parallel MO transformations.
      Default is no */
  void set_dynamic(bool dynamic) { dynamic_ = dynamic; };
  /// Sets how frequently updates of progress are printed out. Default is 10%
  void set_print_percent(double print_percent) { print_percent_ = print_percent; };
  /// Set debug level. Default is 0.
  void set_debug_level(int debug) { debug_ = debug; };
  /** Sets the method of storing transformed MO integrals. Default depends on
      how the object was constructed. */
  void set_ints_method(const StoreMethod method) { ints_method_ = method; };
  /** Sets name of the file used to store transformed integrals.
      Default depends on how the object was constructed. */
  void set_ints_file(const std::string& filename) { ints_file_ = filename; };
  /** Sets the amount of memory to use for the calculation. Default is
      determined by DEFAULT_SC_MEMORY. */
  void set_memory(const size_t nbytes);
  /** Sets the ABS approach to be used (ABS or CABS).
      Default depends on how the object was constructed. */
  void set_absmethod(LinearR12::ABSMethod abs_method);

  Wavefunction* wfn() const { return wfn_; };
  Ref ref() const { return ref_; };
  Ref integral() const { return integral_; };
  /// Returns the orbital basis set (OBS) object
  Ref basis() const { return bs_; };
  /// Returns the virtuals basis set (VBS) object
  Ref basis_vir() const { return bs_vir_; };
  /// Returns the resolution-of-the-identity basis set (RIBS) object
  Ref basis_ri() const { return bs_ri_; };
  Ref matrixkit() const { return matrixkit_; };
  Ref mem() const { return mem_;};
  Ref msg() const { return msg_;};
  Ref thr() const { return thr_;};

  bool dynamic() const { return dynamic_; };
  double print_percent() const { return print_percent_; };
  int debug_level() const { return debug_; };
  const StoreMethod ints_method() const { return ints_method_; };
  const std::string& ints_file() const;
  const size_t memory() const { return memory_; };

  const int nocc() const { return nocc_;};
  const int nocc_act() const { return nocc_ - nfzc_;};
  const int nfzc() const { return nfzc_;};
  const int nvir() const { return vir_space_->rank();};
  const int nvir_act() const { return act_vir_space_->rank();};
  const int nfzv() const { return nfzv_;};

  LinearR12::ABSMethod abs_method() const { return abs_method_; };

  /// Returns the MOIndexSpace object for symmetry-blocked MOs in OBS
  Ref mo_space() const { return mo_space_; };  
  /// Returns the MOIndexSpace object for energy-sorted MOs in OBS
  Ref obs_space() const { return obs_space_; };
  /// Returns the MOIndexSpace object for the active occupied MOs
  Ref act_occ_space() const { return act_occ_space_; };
  /// Returns the MOIndexSpace object for the active unoccupied MOs
  Ref act_vir_space() const { return act_vir_space_; };
  /// Returns the MOIndexSpace object for all occupied MOs sorted by energy
  Ref occ_space() const { return occ_space_; };
  /// Returns the MOIndexSpace object for all occupied MOs symmetry-blocked
  Ref occ_space_symblk() const { return occ_space_symblk_; };
  /// Returns the MOIndexSpace object for all unoccupied MOs ordered by energy
  Ref vir_space() const { return vir_space_; };
  /// Returns the MOIndexSpace object for all unoccupied MOs ordered by symmetry
  Ref vir_space_symblk() const { return vir_space_symblk_; };
  /// Returns the MOIndexSpace object for ABS
  Ref abs_space() const { return abs_space_; };
  /// Returns the MOIndexSpace object for RI-BS
  Ref ribs_space() const { return ribs_space_; };
  /// Returns the MOIntsTransformFactory object
  Ref tfactory() const { return tfactory_; };
  
  /// Compute subspace of space2 which is orthogonal complement to space1
  static Ref orthog_comp(const Ref& space1, const Ref& space2,
                                const std::string& name, double lindep_tol);
  /** Compute span of bs and create corresponding mospace referred to by name. Number
      linear dependencies is returned in nlindep */
  static Ref orthogonalize(const std::string& name, const Ref& bs, const Ref& integral,
                                  OverlapOrthog::OrthogMethod orthog_method, double lindep_tol,
                                  int& nlindep);

  /** Project space1 on space2. This routine computes X2 such that C1.S12.X2 = I,
      where I is identity matrix and X2 spans subspace of space2. X2 is returned. */
  static Ref gen_project(const Ref& space1, const Ref& space2,
                                       const std::string& name, double lindep_tol);
                                       
  /// Compute overlap matrices in the basis of space1 and space2
  static void compute_overlap_ints(const Ref& space1,
                            const Ref& space2,
                            RefSCMatrix& S);
  /// Compute electric dipole and quadrupole moment matrices in the basis of space1 and space2
  static void compute_multipole_ints(const Ref& space1,
                              const Ref& space2,
                              RefSCMatrix& MX,
                              RefSCMatrix& MY,
                              RefSCMatrix& MZ,
                              RefSCMatrix& MXX,
                              RefSCMatrix& MYY,
                              RefSCMatrix& MZZ);
			      
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:


���������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/��������������������������������������������������������������0000755�0013352�0000144�00000000000�10410320741�017025� 5����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/Makefile������������������������������������������������������0000644�0013352�0000144�00000003531�07416757023�020512� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������TOPDIR=../../../../..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif
include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile

BIN_OR_LIB = LIB
TARGET_TO_MAKE=libSCoint3

LIBSRC1 = \
build.cc \
i0100.cc \
i0101.cc \
i0111.cc \
i0200.cc \
i0201.cc \
i0202.cc \
i0211.cc \
i0212.cc \
i0222.cc \
i1100.cc \
i1111.cc \
i1200.cc \
i1201.cc \
i1211.cc \
i1212.cc \
i1222.cc \
i2200.cc \
i2201.cc \
i2211.cc \
i2222.cc \
i0100AB.cc \
i0101AB.cc \
i0111AB.cc \
i0200AB.cc \
i0201AB.cc \
i0202AB.cc \
i0211AB.cc \
i0212AB.cc \
i0222AB.cc \
i1100AB.cc \
i1111AB.cc \
i1200AB.cc \
i1201AB.cc \
i1211AB.cc \
i1212AB.cc \
i1222AB.cc \
i2200AB.cc \
i2201AB.cc \
i2211AB.cc \
i2222AB.cc

LIBSRC2= \
i0300.cc \
i0301.cc \
i0302.cc \
i0303.cc \
i0311.cc \
i0312.cc \
i0313.cc \
i0322.cc \
i0323.cc \
i0333.cc \
i1300.cc \
i1301.cc \
i1302.cc \
i1311.cc \
i1312.cc \
i1313.cc \
i1322.cc \
i1323.cc \
i1333.cc \
i2300.cc \
i2301.cc \
i2302.cc \
i2311.cc \
i2312.cc \
i2322.cc \
i2323.cc \
i2333.cc \
i3300.cc \
i3301.cc \
i3302.cc \
i3311.cc \
i3312.cc \
i3322.cc \
i3333.cc \
i0300AB.cc \
i0301AB.cc \
i0302AB.cc \
i0303AB.cc \
i0311AB.cc \
i0312AB.cc \
i0313AB.cc \
i0322AB.cc \
i0323AB.cc \
i0333AB.cc \
i1300AB.cc \
i1301AB.cc \
i1302AB.cc \
i1311AB.cc \
i1312AB.cc \
i1313AB.cc \
i1322AB.cc \
i1323AB.cc \
i1333AB.cc \
i2300AB.cc \
i2301AB.cc \
i2302AB.cc \
i2311AB.cc \
i2312AB.cc \
i2322AB.cc \
i2323AB.cc \
i2333AB.cc \
i3300AB.cc \
i3301AB.cc \
i3302AB.cc \
i3311AB.cc \
i3312AB.cc \
i3322AB.cc \
i3333AB.cc


LIBSRC3=

LIBSRC := $(LIBSRC1)

ifneq ($(ARCH),NCUBE_V2)
  LIBSRC := $(LIBSRC) $(LIBSRC2)

  LIBSRC := $(LIBSRC) $(LIBSRC3)
endif

LIBOBJ = $(LIBSRC:%.cc=%.$(OBJSUF))

DISTFILES = Makefile build.h $(LIBSRC1) $(LIBSRC2) $(LIBSRC3)

include $(SRCDIR)/$(TOPDIR)/lib/GlobalRules

$(LIBOBJ:.$(OBJSUF)=.d): $(DEPENDINCLUDE)
ifneq ($(DODEPEND),no)
include $(LIBOBJ:.$(OBJSUF)=.d) $(TESTOBJ:.o=.d)
endif
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/LIBS.h��������������������������������������������������������0000644�0013352�0000144�00000000022�07416757023�017744� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������libSCoint3.LIBSUF
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/build.cc������������������������������������������������������0000644�0013352�0000144�00000000636�07452522323�020454� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#ifdef __GNUG__
#pragma implementation
#endif

#include 
#include 

#include 
#include 

using namespace std;
using namespace sc;

BuildIntV3::BuildIntV3()
{
}

BuildIntV3::~BuildIntV3()
{
}

int
BuildIntV3::impossible_integral()
{
  ExEnv::errn()
      << "oint3/build.cc: tried to build a impossible integral" << endl;
  abort();
  return(0);
}
��������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/build.h�������������������������������������������������������0000644�0013352�0000144�00000005315�07713556645�020333� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#ifdef __GNUG__
#pragma interface
#endif

#ifndef _chemistry_qc_oint3_build_h
#define _chemistry_qc_oint3_build_h

#include 
#include 

namespace sc {

#define MG 3

#define DECLARE_BUILD(ii,j,k,l) \
  int i ## ii ## j ## k ## l ();\
  int i ## ii ## j ## k ## l ## eAB ()

class BuildIntV3 {
  public:
    double int_v_ooze;
    double int_v_zeta12;
    double int_v_zeta34;
    double int_v_oo2zeta12;
    double int_v_oo2zeta34;
    double int_v_W0;
    double int_v_W1;
    double int_v_W2;
    double int_v_p120;
    double int_v_p121;
    double int_v_p122;
    double int_v_p340;
    double int_v_p341;
    double int_v_p342;
    double int_v_r10;
    double int_v_r11;
    double int_v_r12;
    double int_v_r20;
    double int_v_r21;
    double int_v_r22;
    double int_v_r30;
    double int_v_r31;
    double int_v_r32;
    double int_v_r40;
    double int_v_r41;
    double int_v_r42;
    double int_v_k12;
    double int_v_k34;
    IntV3Arraydoublep3 int_v_list;
  public:
    BuildIntV3();
    ~BuildIntV3();

    int impossible_integral();

#if (MG == 1) || (MG == 2) || (MG == 3) || (MG == 4)
    DECLARE_BUILD(0,1,0,0);
    DECLARE_BUILD(0,1,0,1);
    DECLARE_BUILD(0,1,1,1);
    DECLARE_BUILD(1,1,0,0);
    DECLARE_BUILD(1,1,1,1);
#endif

#if (MG == 2) || (MG == 3) || (MG == 4)
    DECLARE_BUILD(0,2,0,0);
    DECLARE_BUILD(0,2,0,1);
    DECLARE_BUILD(0,2,0,2);
    DECLARE_BUILD(0,2,1,1);
    DECLARE_BUILD(0,2,1,2);
    DECLARE_BUILD(0,2,2,2);
    DECLARE_BUILD(1,2,0,0);
    DECLARE_BUILD(1,2,0,1);
    DECLARE_BUILD(1,2,1,1);
    DECLARE_BUILD(1,2,1,2);
    DECLARE_BUILD(1,2,2,2);
    DECLARE_BUILD(2,2,0,0);
    DECLARE_BUILD(2,2,0,1);
    DECLARE_BUILD(2,2,1,1);
    DECLARE_BUILD(2,2,2,2);
#endif

#if (MG == 3) || (MG == 4)
    DECLARE_BUILD(0,3,0,0);
    DECLARE_BUILD(0,3,0,1);
    DECLARE_BUILD(0,3,0,2);
    DECLARE_BUILD(0,3,0,3);
    DECLARE_BUILD(0,3,1,1);
    DECLARE_BUILD(0,3,1,2);
    DECLARE_BUILD(0,3,1,3);
    DECLARE_BUILD(0,3,2,2);
    DECLARE_BUILD(0,3,2,3);
    DECLARE_BUILD(0,3,3,3);
    DECLARE_BUILD(1,3,0,0);
    DECLARE_BUILD(1,3,0,1);
    DECLARE_BUILD(1,3,0,2);
    DECLARE_BUILD(1,3,1,1);
    DECLARE_BUILD(1,3,1,2);
    DECLARE_BUILD(1,3,1,3);
    DECLARE_BUILD(1,3,2,2);
    DECLARE_BUILD(1,3,2,3);
    DECLARE_BUILD(1,3,3,3);
    DECLARE_BUILD(2,3,0,0);
    DECLARE_BUILD(2,3,0,1);
    DECLARE_BUILD(2,3,0,2);
    DECLARE_BUILD(2,3,1,1);
    DECLARE_BUILD(2,3,1,2);
    DECLARE_BUILD(2,3,2,2);
    DECLARE_BUILD(2,3,2,3);
    DECLARE_BUILD(2,3,3,3);
    DECLARE_BUILD(3,3,0,0);
    DECLARE_BUILD(3,3,0,1);
    DECLARE_BUILD(3,3,0,2);
    DECLARE_BUILD(3,3,1,1);
    DECLARE_BUILD(3,3,1,2);
    DECLARE_BUILD(3,3,2,2);
    DECLARE_BUILD(3,3,3,3);
#endif
};

}

#endif
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i0100.cc������������������������������������������������������0000644�0013352�0000144�00000001553�07713556645�020123� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i0100(){
/* the cost is 15 */
double t1;
double t2;
double t3;
double t4;
double t5;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list001=int_v_list00[1];
t2=int_v_list001[0]*t1;
t1=int_v_p120-int_v_r10;
double*restrictxx int_v_list000=int_v_list00[0];
t3=int_v_list000[0]*t1;
t1=t3+t2;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list10=int_v_list1[0];
double*restrictxx int_v_list100=int_v_list10[0];
int_v_list100[2]=t1;
t2=int_v_W2-int_v_p122;
t3=int_v_list001[0]*t2;
t2=int_v_p122-int_v_r12;
t4=int_v_list000[0]*t2;
t2=t4+t3;
int_v_list100[1]=t2;
t3=int_v_W1-int_v_p121;
t4=t3*int_v_list001[0];
t3=int_v_p121-int_v_r11;
t5=t3*int_v_list000[0];
t3=t5+t4;
int_v_list100[0]=t3;
return 1;}
�����������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i0100AB.cc����������������������������������������������������0000644�0013352�0000144�00000001200�07713556645�020313� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i0100eAB(){
/* the cost is 6 */
double t1;
double t2;
double t3;
double t4;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list001=int_v_list00[1];
t2=int_v_list001[0]*t1;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list10=int_v_list1[0];
double*restrictxx int_v_list100=int_v_list10[0];
int_v_list100[2]=t2;
t1=int_v_W2-int_v_p122;
t3=t1*int_v_list001[0];
int_v_list100[1]=t3;
t1=int_v_W1-int_v_p121;
t4=t1*int_v_list001[0];
int_v_list100[0]=t4;
return 1;}
������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i0101.cc������������������������������������������������������0000644�0013352�0000144�00000004613�07713556645�020124� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i0101(){
/* the cost is 71 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
t1=0.5*int_v_ooze;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list001=int_v_list00[1];
t2=t1*int_v_list001[0];
t1=int_v_W0-int_v_p340;
double*restrictxx int_v_list002=int_v_list00[2];
t3=t1*int_v_list002[0];
t4=int_v_p340-int_v_r30;
t5=t4*int_v_list001[0];
t6=t5+t3;
t3=int_v_W0-int_v_p120;
t5=t3*t6;
t7=t5+t2;
t5=t1*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t1=t4*int_v_list000[0];
t4=t1+t5;
double**restrictxx int_v_list01=int_v_list0[1];
double*restrictxx int_v_list010=int_v_list01[0];
int_v_list010[2]=t4;
t1=int_v_p120-int_v_r10;
t5=t1*t4;
t8=t5+t7;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list11=int_v_list1[1];
double*restrictxx int_v_list110=int_v_list11[0];
int_v_list110[8]=t8;
t5=int_v_W2-int_v_p342;
t7=t5*int_v_list002[0];
t9=int_v_p342-int_v_r32;
t10=t9*int_v_list001[0];
t11=t10+t7;
t7=t3*t11;
t10=t5*int_v_list001[0];
t5=t9*int_v_list000[0];
t9=t5+t10;
int_v_list010[1]=t9;
t5=t1*t9;
t10=t5+t7;
int_v_list110[7]=t10;
t5=int_v_W1-int_v_p341;
t7=t5*int_v_list002[0];
t12=int_v_p341-int_v_r31;
t13=t12*int_v_list001[0];
t14=t13+t7;
t7=t3*t14;
t13=t5*int_v_list001[0];
t5=t12*int_v_list000[0];
t12=t5+t13;
int_v_list010[0]=t12;
t5=t1*t12;
t13=t5+t7;
int_v_list110[6]=t13;
t5=int_v_W2-int_v_p122;
t7=t5*t6;
t15=int_v_p122-int_v_r12;
t16=t15*t4;
t17=t16+t7;
int_v_list110[5]=t17;
t7=t5*t11;
t16=t2+t7;
t7=t15*t9;
t18=t7+t16;
int_v_list110[4]=t18;
t7=t5*t14;
t16=t15*t12;
t19=t16+t7;
int_v_list110[3]=t19;
t7=int_v_W1-int_v_p121;
t16=t6*t7;
t6=int_v_p121-int_v_r11;
t20=t6*t4;
t4=t20+t16;
int_v_list110[2]=t4;
t16=t7*t11;
t11=t6*t9;
t9=t11+t16;
int_v_list110[1]=t9;
t11=t7*t14;
t14=t2+t11;
t2=t6*t12;
t11=t2+t14;
int_v_list110[0]=t11;
t2=t3*int_v_list001[0];
t3=t1*int_v_list000[0];
t1=t3+t2;
double**restrictxx int_v_list10=int_v_list1[0];
double*restrictxx int_v_list100=int_v_list10[0];
int_v_list100[2]=t1;
t2=t5*int_v_list001[0];
t3=t15*int_v_list000[0];
t5=t3+t2;
int_v_list100[1]=t5;
t2=t7*int_v_list001[0];
t3=t6*int_v_list000[0];
t6=t3+t2;
int_v_list100[0]=t6;
return 1;}
���������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i0101AB.cc����������������������������������������������������0000644�0013352�0000144�00000004042�07713556645�020323� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i0101eAB(){
/* the cost is 44 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
t1=0.5*int_v_ooze;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list001=int_v_list00[1];
t2=t1*int_v_list001[0];
t1=int_v_W0-int_v_p340;
double*restrictxx int_v_list002=int_v_list00[2];
t3=t1*int_v_list002[0];
t4=int_v_p340-int_v_r30;
t5=t4*int_v_list001[0];
t6=t5+t3;
t3=int_v_W0-int_v_p120;
t5=t3*t6;
t7=t5+t2;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list11=int_v_list1[1];
double*restrictxx int_v_list110=int_v_list11[0];
int_v_list110[8]=t7;
t5=int_v_W2-int_v_p342;
t8=t5*int_v_list002[0];
t9=int_v_p342-int_v_r32;
t10=t9*int_v_list001[0];
t11=t10+t8;
t8=t3*t11;
int_v_list110[7]=t8;
t10=int_v_W1-int_v_p341;
t12=t10*int_v_list002[0];
t13=int_v_p341-int_v_r31;
t14=t13*int_v_list001[0];
t15=t14+t12;
t12=t3*t15;
int_v_list110[6]=t12;
t14=int_v_W2-int_v_p122;
t16=t14*t6;
int_v_list110[5]=t16;
t17=t14*t11;
t18=t2+t17;
int_v_list110[4]=t18;
t17=t14*t15;
int_v_list110[3]=t17;
t19=int_v_W1-int_v_p121;
t20=t6*t19;
int_v_list110[2]=t20;
t6=t19*t11;
int_v_list110[1]=t6;
t11=t19*t15;
t15=t2+t11;
int_v_list110[0]=t15;
t2=t3*int_v_list001[0];
double**restrictxx int_v_list10=int_v_list1[0];
double*restrictxx int_v_list100=int_v_list10[0];
int_v_list100[2]=t2;
t3=t14*int_v_list001[0];
int_v_list100[1]=t3;
t11=t19*int_v_list001[0];
int_v_list100[0]=t11;
t14=t1*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t1=t4*int_v_list000[0];
t4=t1+t14;
double**restrictxx int_v_list01=int_v_list0[1];
double*restrictxx int_v_list010=int_v_list01[0];
int_v_list010[2]=t4;
t1=t5*int_v_list001[0];
t5=t9*int_v_list000[0];
t9=t5+t1;
int_v_list010[1]=t9;
t1=t10*int_v_list001[0];
t5=t13*int_v_list000[0];
t10=t5+t1;
int_v_list010[0]=t10;
return 1;}
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i0111.cc������������������������������������������������������0000644�0013352�0000144�00000003766�07713556645�020135� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i0111(){
/* the cost is 62 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
t1=0.5*int_v_ooze;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list001=int_v_list00[1];
t2=t1*int_v_list001[0];
t1=int_v_W0-int_v_p340;
double*restrictxx int_v_list002=int_v_list00[2];
t3=t1*int_v_list002[0];
t4=int_v_p340-int_v_r30;
t5=t4*int_v_list001[0];
t6=t5+t3;
t3=int_v_W0-int_v_p120;
t5=t3*t6;
t7=t5+t2;
t5=t1*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t1=t4*int_v_list000[0];
t4=t1+t5;
double**restrictxx int_v_list01=int_v_list0[1];
double*restrictxx int_v_list010=int_v_list01[0];
int_v_list010[2]=t4;
t1=int_v_p120-int_v_r10;
t5=t1*t4;
t8=t5+t7;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list11=int_v_list1[1];
double*restrictxx int_v_list110=int_v_list11[0];
int_v_list110[8]=t8;
t5=int_v_W2-int_v_p342;
t7=t5*int_v_list002[0];
t9=int_v_p342-int_v_r32;
t10=t9*int_v_list001[0];
t11=t10+t7;
t7=t3*t11;
t10=t5*int_v_list001[0];
t5=t9*int_v_list000[0];
t9=t5+t10;
int_v_list010[1]=t9;
t5=t1*t9;
t10=t5+t7;
int_v_list110[7]=t10;
t5=int_v_W1-int_v_p341;
t7=t5*int_v_list002[0];
t12=int_v_p341-int_v_r31;
t13=t12*int_v_list001[0];
t14=t13+t7;
t7=t3*t14;
t3=t5*int_v_list001[0];
t5=t12*int_v_list000[0];
t12=t5+t3;
int_v_list010[0]=t12;
t3=t1*t12;
t1=t3+t7;
int_v_list110[6]=t1;
t3=int_v_W2-int_v_p122;
t5=t3*t6;
t7=int_v_p122-int_v_r12;
t13=t7*t4;
t15=t13+t5;
int_v_list110[5]=t15;
t5=t3*t11;
t13=t2+t5;
t5=t7*t9;
t16=t5+t13;
int_v_list110[4]=t16;
t5=t3*t14;
t3=t7*t12;
t7=t3+t5;
int_v_list110[3]=t7;
t3=int_v_W1-int_v_p121;
t5=t6*t3;
t6=int_v_p121-int_v_r11;
t13=t6*t4;
t4=t13+t5;
int_v_list110[2]=t4;
t5=t3*t11;
t11=t6*t9;
t9=t11+t5;
int_v_list110[1]=t9;
t5=t3*t14;
t3=t2+t5;
t2=t6*t12;
t5=t2+t3;
int_v_list110[0]=t5;
return 1;}
����������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i0111AB.cc����������������������������������������������������0000644�0013352�0000144�00000003420�07713556645�020323� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i0111eAB(){
/* the cost is 41 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
t1=0.5*int_v_ooze;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list001=int_v_list00[1];
t2=t1*int_v_list001[0];
t1=int_v_W0-int_v_p340;
double*restrictxx int_v_list002=int_v_list00[2];
t3=t1*int_v_list002[0];
t4=int_v_p340-int_v_r30;
t5=t4*int_v_list001[0];
t6=t5+t3;
t3=int_v_W0-int_v_p120;
t5=t3*t6;
t7=t5+t2;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list11=int_v_list1[1];
double*restrictxx int_v_list110=int_v_list11[0];
int_v_list110[8]=t7;
t5=int_v_W2-int_v_p342;
t8=t5*int_v_list002[0];
t9=int_v_p342-int_v_r32;
t10=t9*int_v_list001[0];
t11=t10+t8;
t8=t3*t11;
int_v_list110[7]=t8;
t10=int_v_W1-int_v_p341;
t12=t10*int_v_list002[0];
t13=int_v_p341-int_v_r31;
t14=t13*int_v_list001[0];
t15=t14+t12;
t12=t3*t15;
int_v_list110[6]=t12;
t3=int_v_W2-int_v_p122;
t14=t3*t6;
int_v_list110[5]=t14;
t16=t3*t11;
t17=t2+t16;
int_v_list110[4]=t17;
t16=t3*t15;
int_v_list110[3]=t16;
t3=int_v_W1-int_v_p121;
t18=t6*t3;
int_v_list110[2]=t18;
t6=t3*t11;
int_v_list110[1]=t6;
t11=t3*t15;
t3=t2+t11;
int_v_list110[0]=t3;
t2=t1*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t1=t4*int_v_list000[0];
t4=t1+t2;
double**restrictxx int_v_list01=int_v_list0[1];
double*restrictxx int_v_list010=int_v_list01[0];
int_v_list010[2]=t4;
t1=t5*int_v_list001[0];
t2=t9*int_v_list000[0];
t5=t2+t1;
int_v_list010[1]=t5;
t1=t10*int_v_list001[0];
t2=t13*int_v_list000[0];
t9=t2+t1;
int_v_list010[0]=t9;
return 1;}
������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i0200.cc������������������������������������������������������0000644�0013352�0000144�00000003446�07713556645�020127� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i0200(){
/* the cost is 51 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
t1=int_v_zeta34*int_v_ooze;
t2=int_v_oo2zeta12*t1;
t1=(-1)*t2;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list001=int_v_list00[1];
t2=t1*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t1=int_v_oo2zeta12*int_v_list000[0];
t3=t1+t2;
t1=int_v_W0-int_v_p120;
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
t4=int_v_p120-int_v_r10;
t5=t4*int_v_list001[0];
t6=t5+t2;
t2=t1*t6;
t5=t2+t3;
t2=t1*int_v_list001[0];
t1=t4*int_v_list000[0];
t7=t1+t2;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list10=int_v_list1[0];
double*restrictxx int_v_list100=int_v_list10[0];
int_v_list100[2]=t7;
t1=t4*t7;
t2=t1+t5;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list20=int_v_list2[0];
double*restrictxx int_v_list200=int_v_list20[0];
int_v_list200[5]=t2;
t1=int_v_W2-int_v_p122;
t4=t1*t6;
t5=int_v_p122-int_v_r12;
t8=t5*t7;
t9=t8+t4;
int_v_list200[4]=t9;
t4=int_v_W1-int_v_p121;
t8=t6*t4;
t6=int_v_p121-int_v_r11;
t10=t6*t7;
t7=t10+t8;
int_v_list200[3]=t7;
t8=t1*int_v_list002[0];
t10=t5*int_v_list001[0];
t11=t10+t8;
t8=t1*t11;
t10=t3+t8;
t8=t1*int_v_list001[0];
t11=t5*int_v_list000[0];
t12=t11+t8;
int_v_list100[1]=t12;
t8=t5*t12;
t11=t8+t10;
int_v_list200[2]=t11;
t8=int_v_list002[0]*t4;
t10=t6*int_v_list001[0];
t12=t10+t8;
t8=t1*t12;
t1=int_v_list001[0]*t4;
t10=t6*int_v_list000[0];
t13=t10+t1;
int_v_list100[0]=t13;
t1=t5*t13;
t5=t1+t8;
int_v_list200[1]=t5;
t1=t4*t12;
t4=t3+t1;
t1=t6*t13;
t3=t1+t4;
int_v_list200[0]=t3;
return 1;}
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i0200AB.cc����������������������������������������������������0000644�0013352�0000144�00000002554�07713556645�020331� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i0200eAB(){
/* the cost is 24 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
t1=int_v_zeta34*int_v_ooze;
t2=int_v_oo2zeta12*t1;
t1=(-1)*t2;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list001=int_v_list00[1];
t2=int_v_list001[0]*t1;
double*restrictxx int_v_list000=int_v_list00[0];
t1=int_v_list000[0]*int_v_oo2zeta12;
t3=t1+t2;
t1=int_v_W0-int_v_p120;
double*restrictxx int_v_list002=int_v_list00[2];
t2=int_v_list002[0]*t1;
t4=t1*t2;
t5=t4+t3;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list20=int_v_list2[0];
double*restrictxx int_v_list200=int_v_list20[0];
int_v_list200[5]=t5;
t4=int_v_W2-int_v_p122;
t6=t4*t2;
int_v_list200[4]=t6;
t7=int_v_W1-int_v_p121;
t8=t2*t7;
int_v_list200[3]=t8;
t2=int_v_list002[0]*t4;
t9=t4*t2;
t2=t3+t9;
int_v_list200[2]=t2;
t9=int_v_list002[0]*t7;
t10=t4*t9;
int_v_list200[1]=t10;
t11=t7*t9;
t9=t3+t11;
int_v_list200[0]=t9;
t3=int_v_list001[0]*t1;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list10=int_v_list1[0];
double*restrictxx int_v_list100=int_v_list10[0];
int_v_list100[2]=t3;
t1=int_v_list001[0]*t4;
int_v_list100[1]=t1;
t4=int_v_list001[0]*t7;
int_v_list100[0]=t4;
return 1;}
����������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i0201.cc������������������������������������������������������0000644�0013352�0000144�00000013176�07713556645�020131� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i0201(){
/* the cost is 231 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
t3=int_v_p120-int_v_r10;
double*restrictxx int_v_list001=int_v_list00[1];
t4=t3*int_v_list001[0];
t5=t4+t2;
t2=0.5*int_v_ooze;
t4=t2*t5;
t6=int_v_W0-int_v_p340;
t7=t6*int_v_list002[0];
t8=int_v_p340-int_v_r30;
t9=t8*int_v_list001[0];
t10=t9+t7;
t7=int_v_zeta34*int_v_ooze;
t9=int_v_oo2zeta12*t7;
t7=(-1)*t9;
t9=t7*t10;
t11=t9+t4;
t12=t6*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t13=t8*int_v_list000[0];
t14=t13+t12;
double**restrictxx int_v_list01=int_v_list0[1];
double*restrictxx int_v_list010=int_v_list01[0];
int_v_list010[2]=t14;
t12=int_v_oo2zeta12*t14;
t13=t12+t11;
t11=t2*int_v_list002[0];
double*restrictxx int_v_list003=int_v_list00[3];
t15=t6*int_v_list003[0];
t6=t8*int_v_list002[0];
t8=t6+t15;
t6=t1*t8;
t15=t6+t11;
t6=t3*t10;
t16=t6+t15;
t6=t1*t16;
t15=t6+t13;
t6=t2*int_v_list001[0];
t13=t1*t10;
t17=t13+t6;
t13=t3*t14;
t18=t13+t17;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list11=int_v_list1[1];
double*restrictxx int_v_list110=int_v_list11[0];
int_v_list110[8]=t18;
t13=t3*t18;
t17=t13+t15;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t17;
t13=int_v_W2-int_v_p342;
t15=t13*int_v_list002[0];
t19=int_v_p342-int_v_r32;
t20=t19*int_v_list001[0];
t21=t20+t15;
t15=t7*t21;
t20=t13*int_v_list001[0];
t22=t19*int_v_list000[0];
t23=t22+t20;
int_v_list010[1]=t23;
t20=int_v_oo2zeta12*t23;
t22=t20+t15;
t24=t13*int_v_list003[0];
t13=t19*int_v_list002[0];
t19=t13+t24;
t13=t1*t19;
t24=t3*t21;
t25=t24+t13;
t13=t1*t25;
t24=t13+t22;
t13=t1*t21;
t26=t3*t23;
t27=t26+t13;
int_v_list110[7]=t27;
t13=t3*t27;
t26=t13+t24;
int_v_list210[16]=t26;
t13=int_v_W1-int_v_p341;
t24=t13*int_v_list002[0];
t28=int_v_p341-int_v_r31;
t29=t28*int_v_list001[0];
t30=t29+t24;
t24=t7*t30;
t29=t13*int_v_list001[0];
t31=t28*int_v_list000[0];
t32=t31+t29;
int_v_list010[0]=t32;
t29=int_v_oo2zeta12*t32;
t31=t29+t24;
t33=t13*int_v_list003[0];
t13=t28*int_v_list002[0];
t28=t13+t33;
t13=t1*t28;
t33=t3*t30;
t34=t33+t13;
t13=t1*t34;
t33=t13+t31;
t13=t1*t30;
t35=t3*t32;
t36=t35+t13;
int_v_list110[6]=t36;
t13=t3*t36;
t35=t13+t33;
int_v_list210[15]=t35;
t13=int_v_W2-int_v_p122;
t33=t13*t16;
t37=int_v_p122-int_v_r12;
t38=t37*t18;
t39=t38+t33;
int_v_list210[14]=t39;
t33=t13*t25;
t38=t4+t33;
t33=t37*t27;
t40=t33+t38;
int_v_list210[13]=t40;
t33=t13*t34;
t38=t37*t36;
t41=t38+t33;
int_v_list210[12]=t41;
t33=int_v_W1-int_v_p121;
t38=t16*t33;
t16=int_v_p121-int_v_r11;
t42=t16*t18;
t18=t42+t38;
int_v_list210[11]=t18;
t38=t33*t25;
t25=t16*t27;
t27=t25+t38;
int_v_list210[10]=t27;
t25=t33*t34;
t34=t4+t25;
t4=t16*t36;
t25=t4+t34;
int_v_list210[9]=t25;
t4=t12+t9;
t9=t13*t8;
t12=t37*t10;
t34=t12+t9;
t9=t13*t34;
t12=t9+t4;
t9=t13*t10;
t34=t37*t14;
t36=t34+t9;
int_v_list110[5]=t36;
t9=t37*t36;
t34=t9+t12;
int_v_list210[8]=t34;
t9=t13*int_v_list002[0];
t12=t37*int_v_list001[0];
t36=t12+t9;
t9=t2*t36;
t12=t15+t9;
t9=t20+t12;
t12=t13*t19;
t15=t11+t12;
t12=t37*t21;
t20=t12+t15;
t12=t13*t20;
t15=t12+t9;
t9=t13*t21;
t12=t6+t9;
t9=t37*t23;
t20=t9+t12;
int_v_list110[4]=t20;
t9=t37*t20;
t12=t9+t15;
int_v_list210[7]=t12;
t9=t13*t28;
t15=t37*t30;
t20=t15+t9;
t9=t13*t20;
t15=t31+t9;
t9=t13*t30;
t20=t37*t32;
t31=t20+t9;
int_v_list110[3]=t31;
t9=t37*t31;
t20=t9+t15;
int_v_list210[6]=t20;
t9=t33*t8;
t8=t16*t10;
t15=t8+t9;
t8=t13*t15;
t9=t33*t10;
t10=t16*t14;
t14=t10+t9;
int_v_list110[2]=t14;
t9=t37*t14;
t10=t9+t8;
int_v_list210[5]=t10;
t8=t33*t19;
t9=t16*t21;
t19=t9+t8;
t8=t13*t19;
t9=t33*int_v_list002[0];
t31=t16*int_v_list001[0];
t38=t31+t9;
t9=t2*t38;
t2=t9+t8;
t8=t33*t21;
t21=t16*t23;
t23=t21+t8;
int_v_list110[1]=t23;
t8=t37*t23;
t21=t8+t2;
int_v_list210[4]=t21;
t2=t33*t28;
t8=t11+t2;
t2=t16*t30;
t11=t2+t8;
t2=t13*t11;
t8=t33*t30;
t28=t6+t8;
t6=t16*t32;
t8=t6+t28;
int_v_list110[0]=t8;
t6=t37*t8;
t28=t6+t2;
int_v_list210[3]=t28;
t2=t33*t15;
t6=t4+t2;
t2=t16*t14;
t4=t2+t6;
int_v_list210[2]=t4;
t2=t33*t19;
t6=t22+t2;
t2=t16*t23;
t14=t2+t6;
int_v_list210[1]=t14;
t2=t24+t9;
t6=t29+t2;
t2=t33*t11;
t9=t2+t6;
t2=t16*t8;
t6=t2+t9;
int_v_list210[0]=t6;
t2=t7*int_v_list001[0];
t7=int_v_oo2zeta12*int_v_list000[0];
t8=t7+t2;
t2=t1*t5;
t7=t2+t8;
t2=t1*int_v_list001[0];
t1=t3*int_v_list000[0];
t9=t1+t2;
double**restrictxx int_v_list10=int_v_list1[0];
double*restrictxx int_v_list100=int_v_list10[0];
int_v_list100[2]=t9;
t1=t3*t9;
t2=t1+t7;
double**restrictxx int_v_list20=int_v_list2[0];
double*restrictxx int_v_list200=int_v_list20[0];
int_v_list200[5]=t2;
t1=t13*t5;
t3=t37*t9;
t7=t3+t1;
int_v_list200[4]=t7;
t1=t33*t5;
t3=t16*t9;
t5=t3+t1;
int_v_list200[3]=t5;
t1=t13*t36;
t3=t8+t1;
t1=t13*int_v_list001[0];
t9=t37*int_v_list000[0];
t11=t9+t1;
int_v_list100[1]=t11;
t1=t37*t11;
t9=t1+t3;
int_v_list200[2]=t9;
t1=t13*t38;
t3=t33*int_v_list001[0];
t11=t16*int_v_list000[0];
t13=t11+t3;
int_v_list100[0]=t13;
t3=t37*t13;
t11=t3+t1;
int_v_list200[1]=t11;
t1=t33*t38;
t3=t8+t1;
t1=t16*t13;
t8=t1+t3;
int_v_list200[0]=t8;
return 1;}
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i0201AB.cc����������������������������������������������������0000644�0013352�0000144�00000010526�07713556645�020330� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i0201eAB(){
/* the cost is 132 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
t3=0.5*int_v_ooze;
t4=t3*t2;
t5=int_v_W0-int_v_p340;
t6=t5*int_v_list002[0];
t7=int_v_p340-int_v_r30;
double*restrictxx int_v_list001=int_v_list00[1];
t8=t7*int_v_list001[0];
t9=t8+t6;
t6=int_v_zeta34*int_v_ooze;
t8=int_v_oo2zeta12*t6;
t6=(-1)*t8;
t8=t6*t9;
t10=t8+t4;
t11=t5*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t12=t7*int_v_list000[0];
t13=t12+t11;
double**restrictxx int_v_list01=int_v_list0[1];
double*restrictxx int_v_list010=int_v_list01[0];
int_v_list010[2]=t13;
t11=int_v_oo2zeta12*t13;
t12=t11+t10;
t10=t3*int_v_list002[0];
double*restrictxx int_v_list003=int_v_list00[3];
t13=t5*int_v_list003[0];
t5=t7*int_v_list002[0];
t7=t5+t13;
t5=t1*t7;
t13=t5+t10;
t5=t1*t13;
t14=t5+t12;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t14;
t5=int_v_W2-int_v_p342;
t12=t5*int_v_list002[0];
t15=int_v_p342-int_v_r32;
t16=t15*int_v_list001[0];
t17=t16+t12;
t12=t6*t17;
t16=t5*int_v_list001[0];
t18=t15*int_v_list000[0];
t19=t18+t16;
int_v_list010[1]=t19;
t16=int_v_oo2zeta12*t19;
t18=t16+t12;
t19=t5*int_v_list003[0];
t5=t15*int_v_list002[0];
t15=t5+t19;
t5=t1*t15;
t19=t1*t5;
t20=t19+t18;
int_v_list210[16]=t20;
t19=int_v_W1-int_v_p341;
t21=t19*int_v_list002[0];
t22=int_v_p341-int_v_r31;
t23=t22*int_v_list001[0];
t24=t23+t21;
t21=t6*t24;
t23=t19*int_v_list001[0];
t25=t22*int_v_list000[0];
t26=t25+t23;
int_v_list010[0]=t26;
t23=int_v_oo2zeta12*t26;
t25=t23+t21;
t26=t19*int_v_list003[0];
t19=t22*int_v_list002[0];
t22=t19+t26;
t19=t1*t22;
t26=t1*t19;
t27=t26+t25;
int_v_list210[15]=t27;
t26=int_v_W2-int_v_p122;
t28=t26*t13;
int_v_list210[14]=t28;
t29=t26*t5;
t30=t4+t29;
int_v_list210[13]=t30;
t29=t26*t19;
int_v_list210[12]=t29;
t31=int_v_W1-int_v_p121;
t32=t13*t31;
int_v_list210[11]=t32;
t13=t31*t5;
int_v_list210[10]=t13;
t5=t31*t19;
t19=t4+t5;
int_v_list210[9]=t19;
t4=t11+t8;
t5=t26*t7;
t8=t26*t5;
t5=t8+t4;
int_v_list210[8]=t5;
t8=t26*int_v_list002[0];
t11=t3*t8;
t33=t12+t11;
t11=t16+t33;
t12=t26*t15;
t16=t10+t12;
t12=t26*t16;
t16=t12+t11;
int_v_list210[7]=t16;
t11=t26*t22;
t12=t26*t11;
t11=t25+t12;
int_v_list210[6]=t11;
t12=t31*t7;
t7=t26*t12;
int_v_list210[5]=t7;
t25=t31*t15;
t15=t26*t25;
t33=t31*int_v_list002[0];
t34=t3*t33;
t35=t34+t15;
int_v_list210[4]=t35;
t15=t31*t22;
t22=t10+t15;
t10=t26*t22;
int_v_list210[3]=t10;
t15=t31*t12;
t12=t4+t15;
int_v_list210[2]=t12;
t4=t31*t25;
t15=t18+t4;
int_v_list210[1]=t15;
t4=t21+t34;
t18=t23+t4;
t4=t31*t22;
t21=t4+t18;
int_v_list210[0]=t21;
t4=t6*int_v_list001[0];
t6=int_v_oo2zeta12*int_v_list000[0];
t18=t6+t4;
t4=t1*t2;
t6=t4+t18;
double**restrictxx int_v_list20=int_v_list2[0];
double*restrictxx int_v_list200=int_v_list20[0];
int_v_list200[5]=t6;
t4=t26*t2;
int_v_list200[4]=t4;
t22=t31*t2;
int_v_list200[3]=t22;
t2=t26*t8;
t8=t18+t2;
int_v_list200[2]=t8;
t2=t26*t33;
int_v_list200[1]=t2;
t23=t31*t33;
t25=t18+t23;
int_v_list200[0]=t25;
t18=t3*int_v_list001[0];
t3=t1*t9;
t23=t3+t18;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list11=int_v_list1[1];
double*restrictxx int_v_list110=int_v_list11[0];
int_v_list110[8]=t23;
t3=t1*t17;
int_v_list110[7]=t3;
t33=t1*t24;
int_v_list110[6]=t33;
t34=t26*t9;
int_v_list110[5]=t34;
t36=t26*t17;
t37=t18+t36;
int_v_list110[4]=t37;
t36=t26*t24;
int_v_list110[3]=t36;
t38=t31*t9;
int_v_list110[2]=t38;
t9=t31*t17;
int_v_list110[1]=t9;
t17=t31*t24;
t24=t18+t17;
int_v_list110[0]=t24;
t17=t1*int_v_list001[0];
double**restrictxx int_v_list10=int_v_list1[0];
double*restrictxx int_v_list100=int_v_list10[0];
int_v_list100[2]=t17;
t1=t26*int_v_list001[0];
int_v_list100[1]=t1;
t18=t31*int_v_list001[0];
int_v_list100[0]=t18;
return 1;}
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i0202.cc������������������������������������������������������0000644�0013352�0000144�00000032050�07713556645�020122� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i0202(){
/* the cost is 636 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
t1=0.5*int_v_ooze;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
t3=int_v_W0-int_v_p340;
double*restrictxx int_v_list003=int_v_list00[3];
t4=t3*int_v_list003[0];
t5=int_v_p340-int_v_r30;
t6=t5*int_v_list002[0];
t7=t6+t4;
t4=int_v_W0-int_v_p120;
t6=t4*t7;
t8=t6+t2;
t6=t3*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t9=t5*int_v_list001[0];
t10=t9+t6;
t6=int_v_p120-int_v_r10;
t9=t6*t10;
t11=t9+t8;
t8=int_v_ooze*2;
t9=0.5*t8;
t8=t9*t11;
t12=int_v_zeta12*int_v_ooze;
t13=int_v_oo2zeta34*t12;
t12=t13*(-1);
t13=t12*int_v_list002[0];
t14=int_v_oo2zeta34*int_v_list001[0];
t15=t14+t13;
t13=t3*t7;
t14=t13+t15;
t13=t5*t10;
t16=t13+t14;
t13=int_v_zeta34*int_v_ooze;
t14=int_v_oo2zeta12*t13;
t13=(-1)*t14;
t14=t13*t16;
t17=t14+t8;
t8=t12*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t18=int_v_oo2zeta34*int_v_list000[0];
t19=t18+t8;
t8=t3*t10;
t18=t8+t19;
t8=t3*int_v_list001[0];
t20=t5*int_v_list000[0];
t21=t20+t8;
double**restrictxx int_v_list01=int_v_list0[1];
double*restrictxx int_v_list010=int_v_list01[0];
int_v_list010[2]=t21;
t8=t5*t21;
t20=t8+t18;
double**restrictxx int_v_list02=int_v_list0[2];
double*restrictxx int_v_list020=int_v_list02[0];
int_v_list020[5]=t20;
t8=int_v_oo2zeta12*t20;
t18=t8+t17;
t17=t9*t7;
t22=t12*int_v_list003[0];
t12=int_v_oo2zeta34*int_v_list002[0];
t23=t12+t22;
double*restrictxx int_v_list004=int_v_list00[4];
t12=t3*int_v_list004[0];
t22=t5*int_v_list003[0];
t24=t22+t12;
t12=t3*t24;
t3=t12+t23;
t12=t5*t7;
t5=t12+t3;
t3=t4*t5;
t12=t3+t17;
t3=t6*t16;
t17=t3+t12;
t3=t4*t17;
t12=t3+t18;
t3=t9*t10;
t18=t4*t16;
t22=t18+t3;
t3=t6*t20;
t18=t3+t22;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list12=int_v_list1[2];
double*restrictxx int_v_list120=int_v_list12[0];
int_v_list120[17]=t18;
t3=t6*t18;
t22=t3+t12;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list22=int_v_list2[2];
double*restrictxx int_v_list220=int_v_list22[0];
int_v_list220[35]=t22;
t3=int_v_W2-int_v_p342;
t12=t3*int_v_list003[0];
t25=int_v_p342-int_v_r32;
t26=t25*int_v_list002[0];
t27=t26+t12;
t12=t4*t27;
t26=t3*int_v_list002[0];
t28=t25*int_v_list001[0];
t29=t28+t26;
t26=t6*t29;
t28=t26+t12;
t12=t1*t28;
t26=t3*t7;
t30=t25*t10;
t31=t30+t26;
t26=t13*t31;
t30=t26+t12;
t32=t3*t10;
t33=t25*t21;
t34=t33+t32;
int_v_list020[4]=t34;
t32=int_v_oo2zeta12*t34;
t33=t32+t30;
t30=t1*t27;
t35=t3*t24;
t36=t25*t7;
t37=t36+t35;
t35=t4*t37;
t36=t35+t30;
t35=t6*t31;
t38=t35+t36;
t35=t4*t38;
t36=t35+t33;
t33=t3*t11;
t35=t1*int_v_list001[0];
t39=t4*t10;
t40=t39+t35;
t39=t6*t21;
t41=t39+t40;
double**restrictxx int_v_list11=int_v_list1[1];
double*restrictxx int_v_list110=int_v_list11[0];
int_v_list110[8]=t41;
t39=t25*t41;
t40=t39+t33;
int_v_list120[16]=t40;
t33=t6*t40;
t39=t33+t36;
int_v_list220[34]=t39;
t33=int_v_W1-int_v_p341;
t36=t33*int_v_list003[0];
t42=int_v_p341-int_v_r31;
t43=t42*int_v_list002[0];
t44=t43+t36;
t36=t4*t44;
t43=t33*int_v_list002[0];
t45=t42*int_v_list001[0];
t46=t45+t43;
t43=t6*t46;
t45=t43+t36;
t36=t1*t45;
t43=t33*t7;
t47=t42*t10;
t48=t47+t43;
t43=t13*t48;
t47=t43+t36;
t49=t33*t10;
t50=t42*t21;
t51=t50+t49;
int_v_list020[3]=t51;
t49=int_v_oo2zeta12*t51;
t50=t49+t47;
t47=t1*t44;
t52=t33*t24;
t24=t42*t7;
t53=t24+t52;
t24=t4*t53;
t52=t24+t47;
t24=t6*t48;
t54=t24+t52;
t24=t4*t54;
t52=t24+t50;
t24=t33*t11;
t50=t42*t41;
t55=t50+t24;
int_v_list120[15]=t55;
t24=t6*t55;
t50=t24+t52;
int_v_list220[33]=t50;
t24=t3*t27;
t52=t15+t24;
t24=t25*t29;
t56=t24+t52;
t24=t13*t56;
t52=t3*t29;
t57=t19+t52;
t52=t3*int_v_list001[0];
t58=t25*int_v_list000[0];
t59=t58+t52;
int_v_list010[1]=t59;
t52=t25*t59;
t58=t52+t57;
int_v_list020[2]=t58;
t52=int_v_oo2zeta12*t58;
t57=t52+t24;
t60=t3*int_v_list004[0];
t61=t25*int_v_list003[0];
t62=t61+t60;
t60=t3*t62;
t61=t23+t60;
t60=t25*t27;
t62=t60+t61;
t60=t4*t62;
t61=t6*t56;
t63=t61+t60;
t60=t4*t63;
t61=t60+t57;
t60=t4*t56;
t64=t6*t58;
t65=t64+t60;
int_v_list120[14]=t65;
t60=t6*t65;
t64=t60+t61;
int_v_list220[32]=t64;
t60=t3*t44;
t61=t25*t46;
t66=t61+t60;
t60=t13*t66;
t61=t3*t46;
t67=t33*int_v_list001[0];
t68=t42*int_v_list000[0];
t69=t68+t67;
int_v_list010[0]=t69;
t67=t25*t69;
t68=t67+t61;
int_v_list020[1]=t68;
t61=int_v_oo2zeta12*t68;
t67=t61+t60;
t70=t33*int_v_list004[0];
t71=t42*int_v_list003[0];
t72=t71+t70;
t70=t3*t72;
t71=t25*t44;
t73=t71+t70;
t70=t4*t73;
t71=t6*t66;
t74=t71+t70;
t70=t4*t74;
t71=t70+t67;
t67=t4*t66;
t70=t6*t68;
t75=t70+t67;
int_v_list120[13]=t75;
t67=t6*t75;
t70=t67+t71;
int_v_list220[31]=t70;
t67=t33*t44;
t71=t15+t67;
t15=t42*t46;
t67=t15+t71;
t15=t13*t67;
t71=t33*t46;
t76=t19+t71;
t19=t42*t69;
t71=t19+t76;
int_v_list020[0]=t71;
t19=int_v_oo2zeta12*t71;
t76=t19+t15;
t77=t33*t72;
t33=t23+t77;
t23=t42*t44;
t42=t23+t33;
t23=t4*t42;
t33=t6*t67;
t72=t33+t23;
t23=t4*t72;
t33=t23+t76;
t23=t4*t67;
t77=t6*t71;
t78=t77+t23;
int_v_list120[12]=t78;
t23=t6*t78;
t77=t23+t33;
int_v_list220[30]=t77;
t23=int_v_W2-int_v_p122;
t33=t23*t17;
t79=int_v_p122-int_v_r12;
t80=t79*t18;
t81=t80+t33;
int_v_list220[29]=t81;
t33=t1*t11;
t80=t23*t38;
t82=t80+t33;
t80=t79*t40;
t83=t80+t82;
int_v_list220[28]=t83;
t80=t23*t54;
t82=t79*t55;
t84=t82+t80;
int_v_list220[27]=t84;
t80=t9*t28;
t82=t23*t63;
t85=t82+t80;
t80=t79*t65;
t82=t80+t85;
int_v_list220[26]=t82;
t80=t23*t74;
t85=t36+t80;
t36=t79*t75;
t80=t36+t85;
int_v_list220[25]=t80;
t36=t23*t72;
t85=t79*t78;
t86=t85+t36;
int_v_list220[24]=t86;
t36=int_v_W1-int_v_p121;
t85=t17*t36;
t17=int_v_p121-int_v_r11;
t87=t17*t18;
t18=t87+t85;
int_v_list220[23]=t18;
t85=t36*t38;
t38=t17*t40;
t40=t38+t85;
int_v_list220[22]=t40;
t38=t36*t54;
t54=t33+t38;
t33=t17*t55;
t38=t33+t54;
int_v_list220[21]=t38;
t33=t36*t63;
t54=t17*t65;
t55=t54+t33;
int_v_list220[20]=t55;
t33=t36*t74;
t54=t12+t33;
t12=t17*t75;
t33=t12+t54;
int_v_list220[19]=t33;
t12=t9*t45;
t54=t36*t72;
t63=t54+t12;
t12=t17*t78;
t54=t12+t63;
int_v_list220[18]=t54;
t12=t8+t14;
t8=t23*t5;
t14=t79*t16;
t63=t14+t8;
t8=t23*t63;
t14=t8+t12;
t8=t23*t16;
t63=t79*t20;
t65=t63+t8;
int_v_list120[11]=t65;
t8=t79*t65;
t63=t8+t14;
int_v_list220[17]=t63;
t8=t23*t7;
t14=t79*t10;
t65=t14+t8;
t8=t1*t65;
t14=t26+t8;
t8=t32+t14;
t14=t23*t37;
t72=t1*t7;
t74=t72+t14;
t14=t79*t31;
t75=t14+t74;
t14=t23*t75;
t74=t14+t8;
t8=t23*t31;
t14=t1*t10;
t75=t14+t8;
t8=t79*t34;
t78=t8+t75;
int_v_list120[10]=t78;
t8=t79*t78;
t75=t8+t74;
int_v_list220[16]=t75;
t8=t49+t43;
t74=t23*t53;
t78=t79*t48;
t85=t78+t74;
t74=t23*t85;
t78=t74+t8;
t8=t23*t48;
t74=t79*t51;
t85=t74+t8;
int_v_list120[9]=t85;
t8=t79*t85;
t74=t8+t78;
int_v_list220[15]=t74;
t8=t23*t27;
t78=t2+t8;
t8=t79*t29;
t85=t8+t78;
t8=t9*t85;
t78=t24+t8;
t8=t52+t78;
t24=t9*t27;
t52=t23*t62;
t78=t52+t24;
t24=t79*t56;
t52=t24+t78;
t24=t23*t52;
t52=t24+t8;
t8=t9*t29;
t24=t23*t56;
t78=t24+t8;
t8=t79*t58;
t24=t8+t78;
int_v_list120[8]=t24;
t8=t79*t24;
t24=t8+t52;
int_v_list220[14]=t24;
t8=t23*t44;
t52=t79*t46;
t78=t52+t8;
t8=t1*t78;
t52=t60+t8;
t8=t61+t52;
t52=t23*t73;
t87=t47+t52;
t47=t79*t66;
t52=t47+t87;
t47=t23*t52;
t52=t47+t8;
t8=t23*t66;
t47=t1*t46;
t87=t47+t8;
t8=t79*t68;
t47=t8+t87;
int_v_list120[7]=t47;
t8=t79*t47;
t47=t8+t52;
int_v_list220[13]=t47;
t8=t23*t42;
t52=t79*t67;
t68=t52+t8;
t8=t23*t68;
t52=t76+t8;
t8=t23*t67;
t68=t79*t71;
t76=t68+t8;
int_v_list120[6]=t76;
t8=t79*t76;
t68=t8+t52;
int_v_list220[12]=t68;
t8=t36*t5;
t5=t17*t16;
t52=t5+t8;
t5=t23*t52;
t8=t36*t16;
t16=t17*t20;
t20=t16+t8;
int_v_list120[5]=t20;
t8=t79*t20;
t16=t8+t5;
int_v_list220[11]=t16;
t5=t36*t37;
t8=t17*t31;
t37=t8+t5;
t5=t23*t37;
t8=t36*t7;
t7=t17*t10;
t76=t7+t8;
t7=t1*t76;
t8=t7+t5;
t5=t36*t31;
t31=t17*t34;
t34=t31+t5;
int_v_list120[4]=t34;
t5=t79*t34;
t31=t5+t8;
int_v_list220[10]=t31;
t5=t36*t53;
t8=t72+t5;
t5=t17*t48;
t53=t5+t8;
t5=t23*t53;
t8=t36*t48;
t48=t14+t8;
t8=t17*t51;
t14=t8+t48;
int_v_list120[3]=t14;
t8=t79*t14;
t48=t8+t5;
int_v_list220[9]=t48;
t5=t36*t27;
t8=t17*t29;
t27=t8+t5;
t5=t9*t27;
t8=t36*t62;
t51=t17*t56;
t62=t51+t8;
t8=t23*t62;
t51=t8+t5;
t5=t36*t56;
t8=t17*t58;
t56=t8+t5;
int_v_list120[2]=t56;
t5=t79*t56;
t8=t5+t51;
int_v_list220[8]=t8;
t5=t36*t44;
t51=t2+t5;
t2=t17*t46;
t5=t2+t51;
t2=t1*t5;
t51=t36*t73;
t58=t30+t51;
t30=t17*t66;
t51=t30+t58;
t30=t23*t51;
t58=t30+t2;
t2=t3*t5;
t3=t36*t46;
t30=t35+t3;
t3=t17*t69;
t66=t3+t30;
int_v_list110[0]=t66;
t3=t25*t66;
t25=t3+t2;
int_v_list120[1]=t25;
t2=t79*t25;
t3=t2+t58;
int_v_list220[7]=t3;
t2=t9*t44;
t30=t36*t42;
t42=t30+t2;
t2=t17*t67;
t30=t2+t42;
t2=t23*t30;
t42=t9*t46;
t44=t36*t67;
t58=t44+t42;
t42=t17*t71;
t44=t42+t58;
int_v_list120[0]=t44;
t42=t79*t44;
t58=t42+t2;
int_v_list220[6]=t58;
t2=t36*t52;
t42=t12+t2;
t2=t17*t20;
t12=t2+t42;
int_v_list220[5]=t12;
t2=t32+t26;
t20=t36*t37;
t26=t20+t2;
t2=t17*t34;
t20=t2+t26;
int_v_list220[4]=t20;
t2=t43+t7;
t7=t49+t2;
t2=t36*t53;
t26=t2+t7;
t2=t17*t14;
t7=t2+t26;
int_v_list220[3]=t7;
t2=t36*t62;
t14=t57+t2;
t2=t17*t56;
t26=t2+t14;
int_v_list220[2]=t26;
t2=t1*t27;
t14=t60+t2;
t2=t61+t14;
t14=t36*t51;
t32=t14+t2;
t2=t17*t25;
t14=t2+t32;
int_v_list220[1]=t14;
t2=t9*t5;
t9=t15+t2;
t2=t19+t9;
t9=t36*t30;
t15=t9+t2;
t2=t17*t44;
t9=t2+t15;
int_v_list220[0]=t9;
t2=t4*int_v_list002[0];
t15=t6*int_v_list001[0];
t19=t15+t2;
t2=t1*t19;
t15=t13*t10;
t25=t15+t2;
t30=int_v_oo2zeta12*t21;
t32=t30+t25;
t25=t4*t11;
t34=t25+t32;
t25=t6*t41;
t32=t25+t34;
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t32;
t25=t13*t29;
t34=int_v_oo2zeta12*t59;
t37=t34+t25;
t42=t4*t28;
t43=t42+t37;
t42=t4*t29;
t44=t6*t59;
t49=t44+t42;
int_v_list110[7]=t49;
t42=t6*t49;
t44=t42+t43;
int_v_list210[16]=t44;
t42=t13*t46;
t43=int_v_oo2zeta12*t69;
t51=t43+t42;
t52=t4*t45;
t53=t52+t51;
t52=t4*t46;
t56=t6*t69;
t57=t56+t52;
int_v_list110[6]=t57;
t52=t6*t57;
t56=t52+t53;
int_v_list210[15]=t56;
t52=t23*t11;
t53=t79*t41;
t60=t53+t52;
int_v_list210[14]=t60;
t52=t23*t28;
t53=t2+t52;
t52=t79*t49;
t61=t52+t53;
int_v_list210[13]=t61;
t52=t23*t45;
t53=t79*t57;
t62=t53+t52;
int_v_list210[12]=t62;
t52=t36*t11;
t11=t17*t41;
t41=t11+t52;
int_v_list210[11]=t41;
t11=t36*t28;
t28=t17*t49;
t49=t28+t11;
int_v_list210[10]=t49;
t11=t36*t45;
t28=t2+t11;
t2=t17*t57;
t11=t2+t28;
int_v_list210[9]=t11;
t2=t30+t15;
t15=t23*t65;
t28=t15+t2;
t15=t23*t10;
t30=t79*t21;
t45=t30+t15;
int_v_list110[5]=t45;
t15=t79*t45;
t30=t15+t28;
int_v_list210[8]=t30;
t15=t23*int_v_list002[0];
t28=t79*int_v_list001[0];
t45=t28+t15;
t15=t1*t45;
t28=t25+t15;
t15=t34+t28;
t25=t23*t85;
t28=t25+t15;
t15=t23*t29;
t25=t35+t15;
t15=t79*t59;
t34=t15+t25;
int_v_list110[4]=t34;
t15=t79*t34;
t25=t15+t28;
int_v_list210[7]=t25;
t15=t23*t78;
t28=t51+t15;
t15=t23*t46;
t34=t79*t69;
t35=t34+t15;
int_v_list110[3]=t35;
t15=t79*t35;
t34=t15+t28;
int_v_list210[6]=t34;
t15=t23*t76;
t28=t36*t10;
t10=t17*t21;
t21=t10+t28;
int_v_list110[2]=t21;
t10=t79*t21;
t28=t10+t15;
int_v_list210[5]=t28;
t10=t23*t27;
t15=t36*int_v_list002[0];
t35=t17*int_v_list001[0];
t46=t35+t15;
t15=t1*t46;
t1=t15+t10;
t10=t36*t29;
t29=t17*t59;
t35=t29+t10;
int_v_list110[1]=t35;
t10=t79*t35;
t29=t10+t1;
int_v_list210[4]=t29;
t1=t23*t5;
t10=t79*t66;
t51=t10+t1;
int_v_list210[3]=t51;
t1=t36*t76;
t10=t2+t1;
t1=t17*t21;
t2=t1+t10;
int_v_list210[2]=t2;
t1=t36*t27;
t10=t37+t1;
t1=t17*t35;
t21=t1+t10;
int_v_list210[1]=t21;
t1=t42+t15;
t10=t43+t1;
t1=t36*t5;
t5=t1+t10;
t1=t17*t66;
t10=t1+t5;
int_v_list210[0]=t10;
t1=t13*int_v_list001[0];
t5=int_v_oo2zeta12*int_v_list000[0];
t13=t5+t1;
t1=t4*t19;
t5=t1+t13;
t1=t4*int_v_list001[0];
t4=t6*int_v_list000[0];
t15=t4+t1;
double**restrictxx int_v_list10=int_v_list1[0];
double*restrictxx int_v_list100=int_v_list10[0];
int_v_list100[2]=t15;
t1=t6*t15;
t4=t1+t5;
double**restrictxx int_v_list20=int_v_list2[0];
double*restrictxx int_v_list200=int_v_list20[0];
int_v_list200[5]=t4;
t1=t23*t19;
t5=t79*t15;
t6=t5+t1;
int_v_list200[4]=t6;
t1=t36*t19;
t5=t17*t15;
t15=t5+t1;
int_v_list200[3]=t15;
t1=t23*t45;
t5=t13+t1;
t1=t23*int_v_list001[0];
t19=t79*int_v_list000[0];
t27=t19+t1;
int_v_list100[1]=t27;
t1=t79*t27;
t19=t1+t5;
int_v_list200[2]=t19;
t1=t23*t46;
t5=t36*int_v_list001[0];
t23=t17*int_v_list000[0];
t27=t23+t5;
int_v_list100[0]=t27;
t5=t79*t27;
t23=t5+t1;
int_v_list200[1]=t23;
t1=t36*t46;
t5=t13+t1;
t1=t17*t27;
t13=t1+t5;
int_v_list200[0]=t13;
return 1;}
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i0202AB.cc����������������������������������������������������0000644�0013352�0000144�00000024307�07713556645�020333� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i0202eAB(){
/* the cost is 397 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
t1=0.5*int_v_ooze;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
t3=int_v_W0-int_v_p340;
double*restrictxx int_v_list003=int_v_list00[3];
t4=t3*int_v_list003[0];
t5=int_v_p340-int_v_r30;
t6=t5*int_v_list002[0];
t7=t6+t4;
t4=int_v_W0-int_v_p120;
t6=t4*t7;
t8=t6+t2;
t6=int_v_ooze*2;
t9=0.5*t6;
t6=t9*t8;
t10=int_v_zeta12*int_v_ooze;
t11=int_v_oo2zeta34*t10;
t10=t11*(-1);
t11=t10*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t12=int_v_oo2zeta34*int_v_list001[0];
t13=t12+t11;
t11=t3*t7;
t12=t11+t13;
t11=t3*int_v_list002[0];
t14=t5*int_v_list001[0];
t15=t14+t11;
t11=t5*t15;
t14=t11+t12;
t11=int_v_zeta34*int_v_ooze;
t12=int_v_oo2zeta12*t11;
t11=(-1)*t12;
t12=t11*t14;
t16=t12+t6;
t6=t10*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t17=int_v_oo2zeta34*int_v_list000[0];
t18=t17+t6;
t6=t3*t15;
t17=t6+t18;
t6=t3*int_v_list001[0];
t19=t5*int_v_list000[0];
t20=t19+t6;
double**restrictxx int_v_list01=int_v_list0[1];
double*restrictxx int_v_list010=int_v_list01[0];
int_v_list010[2]=t20;
t6=t5*t20;
t19=t6+t17;
double**restrictxx int_v_list02=int_v_list0[2];
double*restrictxx int_v_list020=int_v_list02[0];
int_v_list020[5]=t19;
t6=int_v_oo2zeta12*t19;
t17=t6+t16;
t16=t9*t7;
t19=t10*int_v_list003[0];
t10=int_v_oo2zeta34*int_v_list002[0];
t21=t10+t19;
double*restrictxx int_v_list004=int_v_list00[4];
t10=t3*int_v_list004[0];
t19=t5*int_v_list003[0];
t22=t19+t10;
t10=t3*t22;
t3=t10+t21;
t10=t5*t7;
t5=t10+t3;
t3=t4*t5;
t10=t3+t16;
t3=t4*t10;
t16=t3+t17;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list22=int_v_list2[2];
double*restrictxx int_v_list220=int_v_list22[0];
int_v_list220[35]=t16;
t3=int_v_W2-int_v_p342;
t17=t3*int_v_list003[0];
t19=int_v_p342-int_v_r32;
t23=t19*int_v_list002[0];
t24=t23+t17;
t17=t4*t24;
t23=t1*t17;
t25=t3*t7;
t26=t19*t15;
t27=t26+t25;
t25=t11*t27;
t26=t25+t23;
t28=t3*t15;
t29=t19*t20;
t30=t29+t28;
int_v_list020[4]=t30;
t28=int_v_oo2zeta12*t30;
t29=t28+t26;
t26=t1*t24;
t30=t3*t22;
t31=t19*t7;
t32=t31+t30;
t30=t4*t32;
t31=t30+t26;
t30=t4*t31;
t33=t30+t29;
int_v_list220[34]=t33;
t29=int_v_W1-int_v_p341;
t30=t29*int_v_list003[0];
t34=int_v_p341-int_v_r31;
t35=t34*int_v_list002[0];
t36=t35+t30;
t30=t4*t36;
t35=t1*t30;
t37=t29*t7;
t38=t34*t15;
t39=t38+t37;
t37=t11*t39;
t38=t37+t35;
t40=t29*t15;
t41=t34*t20;
t42=t41+t40;
int_v_list020[3]=t42;
t40=int_v_oo2zeta12*t42;
t41=t40+t38;
t38=t1*t36;
t42=t29*t22;
t22=t34*t7;
t43=t22+t42;
t22=t4*t43;
t42=t22+t38;
t22=t4*t42;
t44=t22+t41;
int_v_list220[33]=t44;
t22=t3*t24;
t41=t13+t22;
t22=t3*int_v_list002[0];
t45=t19*int_v_list001[0];
t46=t45+t22;
t22=t19*t46;
t45=t22+t41;
t22=t11*t45;
t41=t3*t46;
t47=t18+t41;
t41=t3*int_v_list001[0];
t48=t19*int_v_list000[0];
t49=t48+t41;
int_v_list010[1]=t49;
t41=t19*t49;
t48=t41+t47;
int_v_list020[2]=t48;
t41=int_v_oo2zeta12*t48;
t47=t41+t22;
t48=t3*int_v_list004[0];
t50=t19*int_v_list003[0];
t51=t50+t48;
t48=t3*t51;
t50=t21+t48;
t48=t19*t24;
t51=t48+t50;
t48=t4*t51;
t50=t4*t48;
t52=t50+t47;
int_v_list220[32]=t52;
t50=t3*t36;
t53=t29*int_v_list002[0];
t54=t34*int_v_list001[0];
t55=t54+t53;
t53=t19*t55;
t54=t53+t50;
t50=t11*t54;
t53=t3*t55;
t56=t29*int_v_list001[0];
t57=t34*int_v_list000[0];
t58=t57+t56;
int_v_list010[0]=t58;
t56=t19*t58;
t57=t56+t53;
int_v_list020[1]=t57;
t53=int_v_oo2zeta12*t57;
t56=t53+t50;
t57=t29*int_v_list004[0];
t59=t34*int_v_list003[0];
t60=t59+t57;
t57=t3*t60;
t3=t19*t36;
t19=t3+t57;
t3=t4*t19;
t57=t4*t3;
t59=t57+t56;
int_v_list220[31]=t59;
t56=t29*t36;
t57=t13+t56;
t13=t34*t55;
t56=t13+t57;
t13=t11*t56;
t57=t29*t55;
t61=t18+t57;
t18=t34*t58;
t57=t18+t61;
int_v_list020[0]=t57;
t18=int_v_oo2zeta12*t57;
t57=t18+t13;
t61=t29*t60;
t29=t21+t61;
t21=t34*t36;
t34=t21+t29;
t21=t4*t34;
t29=t4*t21;
t60=t29+t57;
int_v_list220[30]=t60;
t29=int_v_W2-int_v_p122;
t61=t29*t10;
int_v_list220[29]=t61;
t62=t1*t8;
t63=t29*t31;
t64=t63+t62;
int_v_list220[28]=t64;
t63=t29*t42;
int_v_list220[27]=t63;
t65=t9*t17;
t66=t29*t48;
t67=t66+t65;
int_v_list220[26]=t67;
t65=t29*t3;
t66=t35+t65;
int_v_list220[25]=t66;
t35=t29*t21;
int_v_list220[24]=t35;
t65=int_v_W1-int_v_p121;
t68=t10*t65;
int_v_list220[23]=t68;
t10=t65*t31;
int_v_list220[22]=t10;
t31=t65*t42;
t42=t62+t31;
int_v_list220[21]=t42;
t31=t65*t48;
int_v_list220[20]=t31;
t48=t65*t3;
t3=t23+t48;
int_v_list220[19]=t3;
t23=t9*t30;
t48=t65*t21;
t21=t48+t23;
int_v_list220[18]=t21;
t23=t6+t12;
t6=t29*t5;
t12=t29*t6;
t6=t12+t23;
int_v_list220[17]=t6;
t12=t29*t7;
t48=t1*t12;
t62=t25+t48;
t48=t28+t62;
t62=t29*t32;
t69=t1*t7;
t70=t69+t62;
t62=t29*t70;
t70=t62+t48;
int_v_list220[16]=t70;
t48=t40+t37;
t62=t29*t43;
t71=t29*t62;
t62=t71+t48;
int_v_list220[15]=t62;
t48=t29*t24;
t71=t2+t48;
t48=t9*t71;
t72=t22+t48;
t22=t41+t72;
t41=t9*t24;
t48=t29*t51;
t72=t48+t41;
t41=t29*t72;
t48=t41+t22;
int_v_list220[14]=t48;
t22=t29*t36;
t41=t1*t22;
t72=t50+t41;
t41=t53+t72;
t72=t29*t19;
t73=t38+t72;
t38=t29*t73;
t72=t38+t41;
int_v_list220[13]=t72;
t38=t29*t34;
t41=t29*t38;
t38=t57+t41;
int_v_list220[12]=t38;
t41=t65*t5;
t5=t29*t41;
int_v_list220[11]=t5;
t57=t65*t32;
t32=t29*t57;
t73=t65*t7;
t7=t1*t73;
t74=t7+t32;
int_v_list220[10]=t74;
t32=t65*t43;
t43=t69+t32;
t32=t29*t43;
int_v_list220[9]=t32;
t69=t65*t24;
t24=t9*t69;
t75=t65*t51;
t51=t29*t75;
t76=t51+t24;
int_v_list220[8]=t76;
t24=t65*t36;
t51=t2+t24;
t2=t1*t51;
t24=t65*t19;
t19=t26+t24;
t24=t29*t19;
t26=t24+t2;
int_v_list220[7]=t26;
t2=t9*t36;
t24=t65*t34;
t34=t24+t2;
t2=t29*t34;
int_v_list220[6]=t2;
t24=t65*t41;
t36=t23+t24;
int_v_list220[5]=t36;
t23=t28+t25;
t24=t65*t57;
t25=t24+t23;
int_v_list220[4]=t25;
t23=t37+t7;
t7=t40+t23;
t23=t65*t43;
t24=t23+t7;
int_v_list220[3]=t24;
t7=t65*t75;
t23=t47+t7;
int_v_list220[2]=t23;
t7=t1*t69;
t28=t50+t7;
t7=t53+t28;
t28=t65*t19;
t19=t28+t7;
int_v_list220[1]=t19;
t7=t9*t51;
t28=t13+t7;
t7=t18+t28;
t13=t65*t34;
t18=t13+t7;
int_v_list220[0]=t18;
t7=t4*int_v_list002[0];
t13=t1*t7;
t28=t11*t15;
t34=t28+t13;
t37=int_v_oo2zeta12*t20;
t20=t37+t34;
t34=t4*t8;
t40=t34+t20;
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t40;
t20=t11*t46;
t34=int_v_oo2zeta12*t49;
t41=t34+t20;
t43=t4*t17;
t47=t43+t41;
int_v_list210[16]=t47;
t43=t11*t55;
t49=int_v_oo2zeta12*t58;
t50=t49+t43;
t53=t4*t30;
t57=t53+t50;
int_v_list210[15]=t57;
t53=t29*t8;
int_v_list210[14]=t53;
t58=t29*t17;
t75=t13+t58;
int_v_list210[13]=t75;
t58=t29*t30;
int_v_list210[12]=t58;
t77=t65*t8;
int_v_list210[11]=t77;
t8=t65*t17;
int_v_list210[10]=t8;
t17=t65*t30;
t30=t13+t17;
int_v_list210[9]=t30;
t13=t37+t28;
t17=t29*t12;
t12=t17+t13;
int_v_list210[8]=t12;
t17=t29*int_v_list002[0];
t28=t1*t17;
t37=t20+t28;
t20=t34+t37;
t28=t29*t71;
t34=t28+t20;
int_v_list210[7]=t34;
t20=t29*t22;
t22=t50+t20;
int_v_list210[6]=t22;
t20=t29*t73;
int_v_list210[5]=t20;
t28=t29*t69;
t37=t65*int_v_list002[0];
t50=t1*t37;
t71=t50+t28;
int_v_list210[4]=t71;
t28=t29*t51;
int_v_list210[3]=t28;
t78=t65*t73;
t73=t13+t78;
int_v_list210[2]=t73;
t13=t65*t69;
t69=t41+t13;
int_v_list210[1]=t69;
t13=t43+t50;
t41=t49+t13;
t13=t65*t51;
t43=t13+t41;
int_v_list210[0]=t43;
t13=t11*int_v_list001[0];
t11=int_v_oo2zeta12*int_v_list000[0];
t41=t11+t13;
t11=t4*t7;
t13=t11+t41;
double**restrictxx int_v_list20=int_v_list2[0];
double*restrictxx int_v_list200=int_v_list20[0];
int_v_list200[5]=t13;
t11=t29*t7;
int_v_list200[4]=t11;
t49=t65*t7;
int_v_list200[3]=t49;
t7=t29*t17;
t17=t41+t7;
int_v_list200[2]=t17;
t7=t29*t37;
int_v_list200[1]=t7;
t50=t65*t37;
t37=t41+t50;
int_v_list200[0]=t37;
t41=t9*t15;
t50=t4*t14;
t51=t50+t41;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list12=int_v_list1[2];
double*restrictxx int_v_list120=int_v_list12[0];
int_v_list120[17]=t51;
t41=t1*t46;
t50=t4*t27;
t78=t50+t41;
int_v_list120[16]=t78;
t50=t1*t55;
t79=t4*t39;
t80=t79+t50;
int_v_list120[15]=t80;
t79=t4*t45;
int_v_list120[14]=t79;
t81=t4*t54;
int_v_list120[13]=t81;
t82=t4*t56;
int_v_list120[12]=t82;
t83=t29*t14;
int_v_list120[11]=t83;
t84=t29*t27;
t85=t1*t15;
t86=t85+t84;
int_v_list120[10]=t86;
t84=t29*t39;
int_v_list120[9]=t84;
t87=t9*t46;
t88=t29*t45;
t89=t88+t87;
int_v_list120[8]=t89;
t87=t29*t54;
t88=t50+t87;
int_v_list120[7]=t88;
t50=t29*t56;
int_v_list120[6]=t50;
t87=t65*t14;
int_v_list120[5]=t87;
t14=t65*t27;
int_v_list120[4]=t14;
t27=t65*t39;
t39=t85+t27;
int_v_list120[3]=t39;
t27=t65*t45;
int_v_list120[2]=t27;
t45=t65*t54;
t54=t41+t45;
int_v_list120[1]=t54;
t41=t9*t55;
t9=t65*t56;
t45=t9+t41;
int_v_list120[0]=t45;
t9=t1*int_v_list001[0];
t1=t4*t15;
t41=t1+t9;
double**restrictxx int_v_list11=int_v_list1[1];
double*restrictxx int_v_list110=int_v_list11[0];
int_v_list110[8]=t41;
t1=t4*t46;
int_v_list110[7]=t1;
t56=t4*t55;
int_v_list110[6]=t56;
t85=t29*t15;
int_v_list110[5]=t85;
t90=t29*t46;
t91=t9+t90;
int_v_list110[4]=t91;
t90=t29*t55;
int_v_list110[3]=t90;
t92=t65*t15;
int_v_list110[2]=t92;
t15=t65*t46;
int_v_list110[1]=t15;
t46=t65*t55;
t55=t9+t46;
int_v_list110[0]=t55;
t9=t4*int_v_list001[0];
double**restrictxx int_v_list10=int_v_list1[0];
double*restrictxx int_v_list100=int_v_list10[0];
int_v_list100[2]=t9;
t4=t29*int_v_list001[0];
int_v_list100[1]=t4;
t29=t65*int_v_list001[0];
int_v_list100[0]=t29;
return 1;}
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i0211.cc������������������������������������������������������0000644�0013352�0000144�00000011300�07713556645�020115� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i0211(){
/* the cost is 198 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
t3=int_v_p120-int_v_r10;
double*restrictxx int_v_list001=int_v_list00[1];
t4=t3*int_v_list001[0];
t5=t4+t2;
t2=0.5*int_v_ooze;
t4=t2*t5;
t5=int_v_W0-int_v_p340;
t6=t5*int_v_list002[0];
t7=int_v_p340-int_v_r30;
t8=t7*int_v_list001[0];
t9=t8+t6;
t6=int_v_zeta34*int_v_ooze;
t8=int_v_oo2zeta12*t6;
t6=(-1)*t8;
t8=t6*t9;
t10=t8+t4;
t11=t5*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t12=t7*int_v_list000[0];
t13=t12+t11;
double**restrictxx int_v_list01=int_v_list0[1];
double*restrictxx int_v_list010=int_v_list01[0];
int_v_list010[2]=t13;
t11=int_v_oo2zeta12*t13;
t12=t11+t10;
t10=t2*int_v_list002[0];
double*restrictxx int_v_list003=int_v_list00[3];
t14=t5*int_v_list003[0];
t5=t7*int_v_list002[0];
t7=t5+t14;
t5=t1*t7;
t14=t5+t10;
t5=t3*t9;
t15=t5+t14;
t5=t1*t15;
t14=t5+t12;
t5=t2*int_v_list001[0];
t12=t1*t9;
t16=t12+t5;
t12=t3*t13;
t17=t12+t16;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list11=int_v_list1[1];
double*restrictxx int_v_list110=int_v_list11[0];
int_v_list110[8]=t17;
t12=t3*t17;
t16=t12+t14;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t16;
t12=int_v_W2-int_v_p342;
t14=t12*int_v_list002[0];
t18=int_v_p342-int_v_r32;
t19=t18*int_v_list001[0];
t20=t19+t14;
t14=t6*t20;
t19=t12*int_v_list001[0];
t21=t18*int_v_list000[0];
t22=t21+t19;
int_v_list010[1]=t22;
t19=int_v_oo2zeta12*t22;
t21=t19+t14;
t23=t12*int_v_list003[0];
t12=t18*int_v_list002[0];
t18=t12+t23;
t12=t1*t18;
t23=t3*t20;
t24=t23+t12;
t12=t1*t24;
t23=t12+t21;
t12=t1*t20;
t25=t3*t22;
t26=t25+t12;
int_v_list110[7]=t26;
t12=t3*t26;
t25=t12+t23;
int_v_list210[16]=t25;
t12=int_v_W1-int_v_p341;
t23=t12*int_v_list002[0];
t27=int_v_p341-int_v_r31;
t28=t27*int_v_list001[0];
t29=t28+t23;
t23=t6*t29;
t6=t12*int_v_list001[0];
t28=t27*int_v_list000[0];
t30=t28+t6;
int_v_list010[0]=t30;
t6=int_v_oo2zeta12*t30;
t28=t6+t23;
t31=t12*int_v_list003[0];
t12=t27*int_v_list002[0];
t27=t12+t31;
t12=t1*t27;
t31=t3*t29;
t32=t31+t12;
t12=t1*t32;
t31=t12+t28;
t12=t1*t29;
t1=t3*t30;
t33=t1+t12;
int_v_list110[6]=t33;
t1=t3*t33;
t3=t1+t31;
int_v_list210[15]=t3;
t1=int_v_W2-int_v_p122;
t12=t1*t15;
t31=int_v_p122-int_v_r12;
t34=t31*t17;
t35=t34+t12;
int_v_list210[14]=t35;
t12=t1*t24;
t34=t4+t12;
t12=t31*t26;
t36=t12+t34;
int_v_list210[13]=t36;
t12=t1*t32;
t34=t31*t33;
t37=t34+t12;
int_v_list210[12]=t37;
t12=int_v_W1-int_v_p121;
t34=t15*t12;
t15=int_v_p121-int_v_r11;
t38=t15*t17;
t17=t38+t34;
int_v_list210[11]=t17;
t34=t12*t24;
t24=t15*t26;
t26=t24+t34;
int_v_list210[10]=t26;
t24=t12*t32;
t32=t4+t24;
t4=t15*t33;
t24=t4+t32;
int_v_list210[9]=t24;
t4=t11+t8;
t8=t1*t7;
t11=t31*t9;
t32=t11+t8;
t8=t1*t32;
t11=t8+t4;
t8=t1*t9;
t32=t31*t13;
t33=t32+t8;
int_v_list110[5]=t33;
t8=t31*t33;
t32=t8+t11;
int_v_list210[8]=t32;
t8=t1*int_v_list002[0];
t11=t31*int_v_list001[0];
t33=t11+t8;
t8=t2*t33;
t11=t14+t8;
t8=t19+t11;
t11=t1*t18;
t14=t10+t11;
t11=t31*t20;
t19=t11+t14;
t11=t1*t19;
t14=t11+t8;
t8=t1*t20;
t11=t5+t8;
t8=t31*t22;
t19=t8+t11;
int_v_list110[4]=t19;
t8=t31*t19;
t11=t8+t14;
int_v_list210[7]=t11;
t8=t1*t27;
t14=t31*t29;
t19=t14+t8;
t8=t1*t19;
t14=t28+t8;
t8=t1*t29;
t19=t31*t30;
t28=t19+t8;
int_v_list110[3]=t28;
t8=t31*t28;
t19=t8+t14;
int_v_list210[6]=t19;
t8=t12*t7;
t7=t15*t9;
t14=t7+t8;
t7=t1*t14;
t8=t12*t9;
t9=t15*t13;
t13=t9+t8;
int_v_list110[2]=t13;
t8=t31*t13;
t9=t8+t7;
int_v_list210[5]=t9;
t7=t12*t18;
t8=t15*t20;
t18=t8+t7;
t7=t1*t18;
t8=t12*int_v_list002[0];
t28=t15*int_v_list001[0];
t33=t28+t8;
t8=t2*t33;
t2=t8+t7;
t7=t12*t20;
t20=t15*t22;
t22=t20+t7;
int_v_list110[1]=t22;
t7=t31*t22;
t20=t7+t2;
int_v_list210[4]=t20;
t2=t12*t27;
t7=t10+t2;
t2=t15*t29;
t10=t2+t7;
t2=t1*t10;
t1=t12*t29;
t7=t5+t1;
t1=t15*t30;
t5=t1+t7;
int_v_list110[0]=t5;
t1=t31*t5;
t7=t1+t2;
int_v_list210[3]=t7;
t1=t12*t14;
t2=t4+t1;
t1=t15*t13;
t4=t1+t2;
int_v_list210[2]=t4;
t1=t12*t18;
t2=t21+t1;
t1=t15*t22;
t13=t1+t2;
int_v_list210[1]=t13;
t1=t23+t8;
t2=t6+t1;
t1=t12*t10;
t6=t1+t2;
t1=t15*t5;
t2=t1+t6;
int_v_list210[0]=t2;
return 1;}
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i0211AB.cc����������������������������������������������������0000644�0013352�0000144�00000007144�07713556645�020333� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i0211eAB(){
/* the cost is 117 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
t3=0.5*int_v_ooze;
t4=t3*t2;
t2=int_v_W0-int_v_p340;
t5=t2*int_v_list002[0];
t6=int_v_p340-int_v_r30;
double*restrictxx int_v_list001=int_v_list00[1];
t7=t6*int_v_list001[0];
t8=t7+t5;
t5=int_v_zeta34*int_v_ooze;
t7=int_v_oo2zeta12*t5;
t5=(-1)*t7;
t7=t5*t8;
t9=t7+t4;
t10=t2*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t11=t6*int_v_list000[0];
t12=t11+t10;
double**restrictxx int_v_list01=int_v_list0[1];
double*restrictxx int_v_list010=int_v_list01[0];
int_v_list010[2]=t12;
t10=int_v_oo2zeta12*t12;
t11=t10+t9;
t9=t3*int_v_list002[0];
double*restrictxx int_v_list003=int_v_list00[3];
t12=t2*int_v_list003[0];
t2=t6*int_v_list002[0];
t6=t2+t12;
t2=t1*t6;
t12=t2+t9;
t2=t1*t12;
t13=t2+t11;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t13;
t2=int_v_W2-int_v_p342;
t11=t2*int_v_list002[0];
t14=int_v_p342-int_v_r32;
t15=t14*int_v_list001[0];
t16=t15+t11;
t11=t5*t16;
t15=t2*int_v_list001[0];
t17=t14*int_v_list000[0];
t18=t17+t15;
int_v_list010[1]=t18;
t15=int_v_oo2zeta12*t18;
t17=t15+t11;
t18=t2*int_v_list003[0];
t2=t14*int_v_list002[0];
t14=t2+t18;
t2=t1*t14;
t18=t1*t2;
t19=t18+t17;
int_v_list210[16]=t19;
t18=int_v_W1-int_v_p341;
t20=t18*int_v_list002[0];
t21=int_v_p341-int_v_r31;
t22=t21*int_v_list001[0];
t23=t22+t20;
t20=t5*t23;
t5=t18*int_v_list001[0];
t22=t21*int_v_list000[0];
t24=t22+t5;
int_v_list010[0]=t24;
t5=int_v_oo2zeta12*t24;
t22=t5+t20;
t24=t18*int_v_list003[0];
t18=t21*int_v_list002[0];
t21=t18+t24;
t18=t1*t21;
t24=t1*t18;
t25=t24+t22;
int_v_list210[15]=t25;
t24=int_v_W2-int_v_p122;
t26=t24*t12;
int_v_list210[14]=t26;
t27=t24*t2;
t28=t4+t27;
int_v_list210[13]=t28;
t27=t24*t18;
int_v_list210[12]=t27;
t29=int_v_W1-int_v_p121;
t30=t12*t29;
int_v_list210[11]=t30;
t12=t29*t2;
int_v_list210[10]=t12;
t2=t29*t18;
t18=t4+t2;
int_v_list210[9]=t18;
t2=t10+t7;
t4=t24*t6;
t7=t24*t4;
t4=t7+t2;
int_v_list210[8]=t4;
t7=t24*int_v_list002[0];
t10=t3*t7;
t7=t11+t10;
t10=t15+t7;
t7=t24*t14;
t11=t9+t7;
t7=t24*t11;
t11=t7+t10;
int_v_list210[7]=t11;
t7=t24*t21;
t10=t24*t7;
t7=t22+t10;
int_v_list210[6]=t7;
t10=t29*t6;
t6=t24*t10;
int_v_list210[5]=t6;
t15=t29*t14;
t14=t24*t15;
t22=t29*int_v_list002[0];
t31=t3*t22;
t22=t31+t14;
int_v_list210[4]=t22;
t14=t29*t21;
t21=t9+t14;
t9=t24*t21;
int_v_list210[3]=t9;
t14=t29*t10;
t10=t2+t14;
int_v_list210[2]=t10;
t2=t29*t15;
t14=t17+t2;
int_v_list210[1]=t14;
t2=t20+t31;
t15=t5+t2;
t2=t29*t21;
t5=t2+t15;
int_v_list210[0]=t5;
t2=t3*int_v_list001[0];
t3=t1*t8;
t15=t3+t2;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list11=int_v_list1[1];
double*restrictxx int_v_list110=int_v_list11[0];
int_v_list110[8]=t15;
t3=t1*t16;
int_v_list110[7]=t3;
t17=t1*t23;
int_v_list110[6]=t17;
t1=t24*t8;
int_v_list110[5]=t1;
t20=t24*t16;
t21=t2+t20;
int_v_list110[4]=t21;
t20=t24*t23;
int_v_list110[3]=t20;
t24=t29*t8;
int_v_list110[2]=t24;
t8=t29*t16;
int_v_list110[1]=t8;
t16=t29*t23;
t23=t2+t16;
int_v_list110[0]=t23;
return 1;}
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i0212.cc������������������������������������������������������0000644�0013352�0000144�00000030233�07713556645�020124� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i0212(){
/* the cost is 603 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
t1=0.5*int_v_ooze;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
t3=int_v_W0-int_v_p340;
double*restrictxx int_v_list003=int_v_list00[3];
t4=t3*int_v_list003[0];
t5=int_v_p340-int_v_r30;
t6=t5*int_v_list002[0];
t7=t6+t4;
t4=int_v_W0-int_v_p120;
t6=t4*t7;
t8=t6+t2;
t6=t3*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t9=t5*int_v_list001[0];
t10=t9+t6;
t6=int_v_p120-int_v_r10;
t9=t6*t10;
t11=t9+t8;
t8=int_v_ooze*2;
t9=0.5*t8;
t8=t9*t11;
t12=int_v_zeta12*int_v_ooze;
t13=int_v_oo2zeta34*t12;
t12=t13*(-1);
t13=t12*int_v_list002[0];
t14=int_v_oo2zeta34*int_v_list001[0];
t15=t14+t13;
t13=t3*t7;
t14=t13+t15;
t13=t5*t10;
t16=t13+t14;
t13=int_v_zeta34*int_v_ooze;
t14=int_v_oo2zeta12*t13;
t13=(-1)*t14;
t14=t13*t16;
t17=t14+t8;
t8=t12*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t18=int_v_oo2zeta34*int_v_list000[0];
t19=t18+t8;
t8=t3*t10;
t18=t8+t19;
t8=t3*int_v_list001[0];
t20=t5*int_v_list000[0];
t21=t20+t8;
double**restrictxx int_v_list01=int_v_list0[1];
double*restrictxx int_v_list010=int_v_list01[0];
int_v_list010[2]=t21;
t8=t5*t21;
t20=t8+t18;
double**restrictxx int_v_list02=int_v_list0[2];
double*restrictxx int_v_list020=int_v_list02[0];
int_v_list020[5]=t20;
t8=int_v_oo2zeta12*t20;
t18=t8+t17;
t17=t9*t7;
t22=t12*int_v_list003[0];
t12=int_v_oo2zeta34*int_v_list002[0];
t23=t12+t22;
double*restrictxx int_v_list004=int_v_list00[4];
t12=t3*int_v_list004[0];
t22=t5*int_v_list003[0];
t24=t22+t12;
t12=t3*t24;
t3=t12+t23;
t12=t5*t7;
t5=t12+t3;
t3=t4*t5;
t12=t3+t17;
t3=t6*t16;
t17=t3+t12;
t3=t4*t17;
t12=t3+t18;
t3=t9*t10;
t18=t4*t16;
t22=t18+t3;
t3=t6*t20;
t18=t3+t22;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list12=int_v_list1[2];
double*restrictxx int_v_list120=int_v_list12[0];
int_v_list120[17]=t18;
t3=t6*t18;
t22=t3+t12;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list22=int_v_list2[2];
double*restrictxx int_v_list220=int_v_list22[0];
int_v_list220[35]=t22;
t3=int_v_W2-int_v_p342;
t12=t3*int_v_list003[0];
t25=int_v_p342-int_v_r32;
t26=t25*int_v_list002[0];
t27=t26+t12;
t12=t4*t27;
t26=t3*int_v_list002[0];
t28=t25*int_v_list001[0];
t29=t28+t26;
t26=t6*t29;
t28=t26+t12;
t12=t1*t28;
t26=t3*t7;
t30=t25*t10;
t31=t30+t26;
t26=t13*t31;
t30=t26+t12;
t32=t3*t10;
t33=t25*t21;
t34=t33+t32;
int_v_list020[4]=t34;
t32=int_v_oo2zeta12*t34;
t33=t32+t30;
t30=t1*t27;
t35=t3*t24;
t36=t25*t7;
t37=t36+t35;
t35=t4*t37;
t36=t35+t30;
t35=t6*t31;
t38=t35+t36;
t35=t4*t38;
t36=t35+t33;
t33=t3*t11;
t35=t1*int_v_list001[0];
t39=t4*t10;
t40=t39+t35;
t39=t6*t21;
t41=t39+t40;
double**restrictxx int_v_list11=int_v_list1[1];
double*restrictxx int_v_list110=int_v_list11[0];
int_v_list110[8]=t41;
t39=t25*t41;
t40=t39+t33;
int_v_list120[16]=t40;
t33=t6*t40;
t39=t33+t36;
int_v_list220[34]=t39;
t33=int_v_W1-int_v_p341;
t36=t33*int_v_list003[0];
t42=int_v_p341-int_v_r31;
t43=t42*int_v_list002[0];
t44=t43+t36;
t36=t4*t44;
t43=t33*int_v_list002[0];
t45=t42*int_v_list001[0];
t46=t45+t43;
t43=t6*t46;
t45=t43+t36;
t36=t1*t45;
t43=t33*t7;
t47=t42*t10;
t48=t47+t43;
t43=t13*t48;
t47=t43+t36;
t49=t33*t10;
t50=t42*t21;
t51=t50+t49;
int_v_list020[3]=t51;
t49=int_v_oo2zeta12*t51;
t50=t49+t47;
t47=t1*t44;
t52=t33*t24;
t24=t42*t7;
t53=t24+t52;
t24=t4*t53;
t52=t24+t47;
t24=t6*t48;
t54=t24+t52;
t24=t4*t54;
t52=t24+t50;
t24=t33*t11;
t50=t42*t41;
t55=t50+t24;
int_v_list120[15]=t55;
t24=t6*t55;
t50=t24+t52;
int_v_list220[33]=t50;
t24=t3*t27;
t52=t15+t24;
t24=t25*t29;
t56=t24+t52;
t24=t13*t56;
t52=t3*t29;
t57=t19+t52;
t52=t3*int_v_list001[0];
t58=t25*int_v_list000[0];
t59=t58+t52;
int_v_list010[1]=t59;
t52=t25*t59;
t58=t52+t57;
int_v_list020[2]=t58;
t52=int_v_oo2zeta12*t58;
t57=t52+t24;
t60=t3*int_v_list004[0];
t61=t25*int_v_list003[0];
t62=t61+t60;
t60=t3*t62;
t61=t23+t60;
t60=t25*t27;
t62=t60+t61;
t60=t4*t62;
t61=t6*t56;
t63=t61+t60;
t60=t4*t63;
t61=t60+t57;
t60=t4*t56;
t64=t6*t58;
t65=t64+t60;
int_v_list120[14]=t65;
t60=t6*t65;
t64=t60+t61;
int_v_list220[32]=t64;
t60=t3*t44;
t61=t25*t46;
t66=t61+t60;
t60=t13*t66;
t61=t3*t46;
t67=t33*int_v_list001[0];
t68=t42*int_v_list000[0];
t69=t68+t67;
int_v_list010[0]=t69;
t67=t25*t69;
t68=t67+t61;
int_v_list020[1]=t68;
t61=int_v_oo2zeta12*t68;
t67=t61+t60;
t70=t33*int_v_list004[0];
t71=t42*int_v_list003[0];
t72=t71+t70;
t70=t3*t72;
t71=t25*t44;
t73=t71+t70;
t70=t4*t73;
t71=t6*t66;
t74=t71+t70;
t70=t4*t74;
t71=t70+t67;
t67=t4*t66;
t70=t6*t68;
t75=t70+t67;
int_v_list120[13]=t75;
t67=t6*t75;
t70=t67+t71;
int_v_list220[31]=t70;
t67=t33*t44;
t71=t15+t67;
t15=t42*t46;
t67=t15+t71;
t15=t13*t67;
t71=t33*t46;
t76=t19+t71;
t19=t42*t69;
t71=t19+t76;
int_v_list020[0]=t71;
t19=int_v_oo2zeta12*t71;
t76=t19+t15;
t77=t33*t72;
t33=t23+t77;
t23=t42*t44;
t42=t23+t33;
t23=t4*t42;
t33=t6*t67;
t72=t33+t23;
t23=t4*t72;
t33=t23+t76;
t23=t4*t67;
t77=t6*t71;
t78=t77+t23;
int_v_list120[12]=t78;
t23=t6*t78;
t77=t23+t33;
int_v_list220[30]=t77;
t23=int_v_W2-int_v_p122;
t33=t23*t17;
t79=int_v_p122-int_v_r12;
t80=t79*t18;
t81=t80+t33;
int_v_list220[29]=t81;
t33=t1*t11;
t80=t23*t38;
t82=t80+t33;
t80=t79*t40;
t83=t80+t82;
int_v_list220[28]=t83;
t80=t23*t54;
t82=t79*t55;
t84=t82+t80;
int_v_list220[27]=t84;
t80=t9*t28;
t82=t23*t63;
t85=t82+t80;
t80=t79*t65;
t82=t80+t85;
int_v_list220[26]=t82;
t80=t23*t74;
t85=t36+t80;
t36=t79*t75;
t80=t36+t85;
int_v_list220[25]=t80;
t36=t23*t72;
t85=t79*t78;
t86=t85+t36;
int_v_list220[24]=t86;
t36=int_v_W1-int_v_p121;
t85=t17*t36;
t17=int_v_p121-int_v_r11;
t87=t17*t18;
t18=t87+t85;
int_v_list220[23]=t18;
t85=t36*t38;
t38=t17*t40;
t40=t38+t85;
int_v_list220[22]=t40;
t38=t36*t54;
t54=t33+t38;
t33=t17*t55;
t38=t33+t54;
int_v_list220[21]=t38;
t33=t36*t63;
t54=t17*t65;
t55=t54+t33;
int_v_list220[20]=t55;
t33=t36*t74;
t54=t12+t33;
t12=t17*t75;
t33=t12+t54;
int_v_list220[19]=t33;
t12=t9*t45;
t54=t36*t72;
t63=t54+t12;
t12=t17*t78;
t54=t12+t63;
int_v_list220[18]=t54;
t12=t8+t14;
t8=t23*t5;
t14=t79*t16;
t63=t14+t8;
t8=t23*t63;
t14=t8+t12;
t8=t23*t16;
t63=t79*t20;
t65=t63+t8;
int_v_list120[11]=t65;
t8=t79*t65;
t63=t8+t14;
int_v_list220[17]=t63;
t8=t23*t7;
t14=t79*t10;
t65=t14+t8;
t8=t1*t65;
t14=t26+t8;
t8=t32+t14;
t14=t23*t37;
t72=t1*t7;
t74=t72+t14;
t14=t79*t31;
t75=t14+t74;
t14=t23*t75;
t74=t14+t8;
t8=t23*t31;
t14=t1*t10;
t75=t14+t8;
t8=t79*t34;
t78=t8+t75;
int_v_list120[10]=t78;
t8=t79*t78;
t75=t8+t74;
int_v_list220[16]=t75;
t8=t49+t43;
t74=t23*t53;
t78=t79*t48;
t85=t78+t74;
t74=t23*t85;
t78=t74+t8;
t8=t23*t48;
t74=t79*t51;
t85=t74+t8;
int_v_list120[9]=t85;
t8=t79*t85;
t74=t8+t78;
int_v_list220[15]=t74;
t8=t23*t27;
t78=t2+t8;
t8=t79*t29;
t85=t8+t78;
t8=t9*t85;
t78=t24+t8;
t8=t52+t78;
t24=t9*t27;
t52=t23*t62;
t78=t52+t24;
t24=t79*t56;
t52=t24+t78;
t24=t23*t52;
t52=t24+t8;
t8=t9*t29;
t24=t23*t56;
t78=t24+t8;
t8=t79*t58;
t24=t8+t78;
int_v_list120[8]=t24;
t8=t79*t24;
t24=t8+t52;
int_v_list220[14]=t24;
t8=t23*t44;
t52=t79*t46;
t78=t52+t8;
t8=t1*t78;
t52=t60+t8;
t8=t61+t52;
t52=t23*t73;
t87=t47+t52;
t47=t79*t66;
t52=t47+t87;
t47=t23*t52;
t52=t47+t8;
t8=t23*t66;
t47=t1*t46;
t87=t47+t8;
t8=t79*t68;
t47=t8+t87;
int_v_list120[7]=t47;
t8=t79*t47;
t47=t8+t52;
int_v_list220[13]=t47;
t8=t23*t42;
t52=t79*t67;
t68=t52+t8;
t8=t23*t68;
t52=t76+t8;
t8=t23*t67;
t68=t79*t71;
t76=t68+t8;
int_v_list120[6]=t76;
t8=t79*t76;
t68=t8+t52;
int_v_list220[12]=t68;
t8=t36*t5;
t5=t17*t16;
t52=t5+t8;
t5=t23*t52;
t8=t36*t16;
t16=t17*t20;
t20=t16+t8;
int_v_list120[5]=t20;
t8=t79*t20;
t16=t8+t5;
int_v_list220[11]=t16;
t5=t36*t37;
t8=t17*t31;
t37=t8+t5;
t5=t23*t37;
t8=t36*t7;
t7=t17*t10;
t76=t7+t8;
t7=t1*t76;
t8=t7+t5;
t5=t36*t31;
t31=t17*t34;
t34=t31+t5;
int_v_list120[4]=t34;
t5=t79*t34;
t31=t5+t8;
int_v_list220[10]=t31;
t5=t36*t53;
t8=t72+t5;
t5=t17*t48;
t53=t5+t8;
t5=t23*t53;
t8=t36*t48;
t48=t14+t8;
t8=t17*t51;
t14=t8+t48;
int_v_list120[3]=t14;
t8=t79*t14;
t48=t8+t5;
int_v_list220[9]=t48;
t5=t36*t27;
t8=t17*t29;
t27=t8+t5;
t5=t9*t27;
t8=t36*t62;
t51=t17*t56;
t62=t51+t8;
t8=t23*t62;
t51=t8+t5;
t5=t36*t56;
t8=t17*t58;
t56=t8+t5;
int_v_list120[2]=t56;
t5=t79*t56;
t8=t5+t51;
int_v_list220[8]=t8;
t5=t36*t44;
t51=t2+t5;
t2=t17*t46;
t5=t2+t51;
t2=t1*t5;
t51=t36*t73;
t58=t30+t51;
t30=t17*t66;
t51=t30+t58;
t30=t23*t51;
t58=t30+t2;
t2=t3*t5;
t3=t36*t46;
t30=t35+t3;
t3=t17*t69;
t66=t3+t30;
int_v_list110[0]=t66;
t3=t25*t66;
t25=t3+t2;
int_v_list120[1]=t25;
t2=t79*t25;
t3=t2+t58;
int_v_list220[7]=t3;
t2=t9*t44;
t30=t36*t42;
t42=t30+t2;
t2=t17*t67;
t30=t2+t42;
t2=t23*t30;
t42=t9*t46;
t44=t36*t67;
t58=t44+t42;
t42=t17*t71;
t44=t42+t58;
int_v_list120[0]=t44;
t42=t79*t44;
t58=t42+t2;
int_v_list220[6]=t58;
t2=t36*t52;
t42=t12+t2;
t2=t17*t20;
t12=t2+t42;
int_v_list220[5]=t12;
t2=t32+t26;
t20=t36*t37;
t26=t20+t2;
t2=t17*t34;
t20=t2+t26;
int_v_list220[4]=t20;
t2=t43+t7;
t7=t49+t2;
t2=t36*t53;
t26=t2+t7;
t2=t17*t14;
t7=t2+t26;
int_v_list220[3]=t7;
t2=t36*t62;
t14=t57+t2;
t2=t17*t56;
t26=t2+t14;
int_v_list220[2]=t26;
t2=t1*t27;
t14=t60+t2;
t2=t61+t14;
t14=t36*t51;
t32=t14+t2;
t2=t17*t25;
t14=t2+t32;
int_v_list220[1]=t14;
t2=t9*t5;
t9=t15+t2;
t2=t19+t9;
t9=t36*t30;
t15=t9+t2;
t2=t17*t44;
t9=t2+t15;
int_v_list220[0]=t9;
t2=t4*int_v_list002[0];
t15=t6*int_v_list001[0];
t19=t15+t2;
t2=t1*t19;
t15=t13*t10;
t19=t15+t2;
t25=int_v_oo2zeta12*t21;
t30=t25+t19;
t19=t4*t11;
t32=t19+t30;
t19=t6*t41;
t30=t19+t32;
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t30;
t19=t13*t29;
t32=int_v_oo2zeta12*t59;
t34=t32+t19;
t37=t4*t28;
t42=t37+t34;
t37=t4*t29;
t43=t6*t59;
t44=t43+t37;
int_v_list110[7]=t44;
t37=t6*t44;
t43=t37+t42;
int_v_list210[16]=t43;
t37=t13*t46;
t13=int_v_oo2zeta12*t69;
t42=t13+t37;
t49=t4*t45;
t51=t49+t42;
t49=t4*t46;
t4=t6*t69;
t52=t4+t49;
int_v_list110[6]=t52;
t4=t6*t52;
t6=t4+t51;
int_v_list210[15]=t6;
t4=t23*t11;
t49=t79*t41;
t51=t49+t4;
int_v_list210[14]=t51;
t4=t23*t28;
t49=t2+t4;
t4=t79*t44;
t53=t4+t49;
int_v_list210[13]=t53;
t4=t23*t45;
t49=t79*t52;
t56=t49+t4;
int_v_list210[12]=t56;
t4=t36*t11;
t11=t17*t41;
t41=t11+t4;
int_v_list210[11]=t41;
t4=t36*t28;
t11=t17*t44;
t28=t11+t4;
int_v_list210[10]=t28;
t4=t36*t45;
t11=t2+t4;
t2=t17*t52;
t4=t2+t11;
int_v_list210[9]=t4;
t2=t25+t15;
t11=t23*t65;
t15=t11+t2;
t11=t23*t10;
t25=t79*t21;
t44=t25+t11;
int_v_list110[5]=t44;
t11=t79*t44;
t25=t11+t15;
int_v_list210[8]=t25;
t11=t23*int_v_list002[0];
t15=t79*int_v_list001[0];
t44=t15+t11;
t11=t1*t44;
t15=t19+t11;
t11=t32+t15;
t15=t23*t85;
t19=t15+t11;
t11=t23*t29;
t15=t35+t11;
t11=t79*t59;
t32=t11+t15;
int_v_list110[4]=t32;
t11=t79*t32;
t15=t11+t19;
int_v_list210[7]=t15;
t11=t23*t78;
t19=t42+t11;
t11=t23*t46;
t32=t79*t69;
t35=t32+t11;
int_v_list110[3]=t35;
t11=t79*t35;
t32=t11+t19;
int_v_list210[6]=t32;
t11=t23*t76;
t19=t36*t10;
t10=t17*t21;
t21=t10+t19;
int_v_list110[2]=t21;
t10=t79*t21;
t19=t10+t11;
int_v_list210[5]=t19;
t10=t23*t27;
t11=t36*int_v_list002[0];
t35=t17*int_v_list001[0];
t42=t35+t11;
t11=t1*t42;
t1=t11+t10;
t10=t36*t29;
t29=t17*t59;
t35=t29+t10;
int_v_list110[1]=t35;
t10=t79*t35;
t29=t10+t1;
int_v_list210[4]=t29;
t1=t23*t5;
t10=t79*t66;
t23=t10+t1;
int_v_list210[3]=t23;
t1=t36*t76;
t10=t2+t1;
t1=t17*t21;
t2=t1+t10;
int_v_list210[2]=t2;
t1=t36*t27;
t10=t34+t1;
t1=t17*t35;
t21=t1+t10;
int_v_list210[1]=t21;
t1=t37+t11;
t10=t13+t1;
t1=t36*t5;
t5=t1+t10;
t1=t17*t66;
t10=t1+t5;
int_v_list210[0]=t10;
return 1;}
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i0212AB.cc����������������������������������������������������0000644�0013352�0000144�00000022713�07713556645�020333� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i0212eAB(){
/* the cost is 382 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
t1=0.5*int_v_ooze;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
t3=int_v_W0-int_v_p340;
double*restrictxx int_v_list003=int_v_list00[3];
t4=t3*int_v_list003[0];
t5=int_v_p340-int_v_r30;
t6=t5*int_v_list002[0];
t7=t6+t4;
t4=int_v_W0-int_v_p120;
t6=t4*t7;
t8=t6+t2;
t6=int_v_ooze*2;
t9=0.5*t6;
t6=t9*t8;
t10=int_v_zeta12*int_v_ooze;
t11=int_v_oo2zeta34*t10;
t10=t11*(-1);
t11=t10*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t12=int_v_oo2zeta34*int_v_list001[0];
t13=t12+t11;
t11=t3*t7;
t12=t11+t13;
t11=t3*int_v_list002[0];
t14=t5*int_v_list001[0];
t15=t14+t11;
t11=t5*t15;
t14=t11+t12;
t11=int_v_zeta34*int_v_ooze;
t12=int_v_oo2zeta12*t11;
t11=(-1)*t12;
t12=t11*t14;
t16=t12+t6;
t6=t10*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t17=int_v_oo2zeta34*int_v_list000[0];
t18=t17+t6;
t6=t3*t15;
t17=t6+t18;
t6=t3*int_v_list001[0];
t19=t5*int_v_list000[0];
t20=t19+t6;
double**restrictxx int_v_list01=int_v_list0[1];
double*restrictxx int_v_list010=int_v_list01[0];
int_v_list010[2]=t20;
t6=t5*t20;
t19=t6+t17;
double**restrictxx int_v_list02=int_v_list0[2];
double*restrictxx int_v_list020=int_v_list02[0];
int_v_list020[5]=t19;
t6=int_v_oo2zeta12*t19;
t17=t6+t16;
t16=t9*t7;
t19=t10*int_v_list003[0];
t10=int_v_oo2zeta34*int_v_list002[0];
t21=t10+t19;
double*restrictxx int_v_list004=int_v_list00[4];
t10=t3*int_v_list004[0];
t19=t5*int_v_list003[0];
t22=t19+t10;
t10=t3*t22;
t3=t10+t21;
t10=t5*t7;
t5=t10+t3;
t3=t4*t5;
t10=t3+t16;
t3=t4*t10;
t16=t3+t17;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list22=int_v_list2[2];
double*restrictxx int_v_list220=int_v_list22[0];
int_v_list220[35]=t16;
t3=int_v_W2-int_v_p342;
t17=t3*int_v_list003[0];
t19=int_v_p342-int_v_r32;
t23=t19*int_v_list002[0];
t24=t23+t17;
t17=t4*t24;
t23=t1*t17;
t25=t3*t7;
t26=t19*t15;
t27=t26+t25;
t25=t11*t27;
t26=t25+t23;
t28=t3*t15;
t29=t19*t20;
t30=t29+t28;
int_v_list020[4]=t30;
t28=int_v_oo2zeta12*t30;
t29=t28+t26;
t26=t1*t24;
t30=t3*t22;
t31=t19*t7;
t32=t31+t30;
t30=t4*t32;
t31=t30+t26;
t30=t4*t31;
t33=t30+t29;
int_v_list220[34]=t33;
t29=int_v_W1-int_v_p341;
t30=t29*int_v_list003[0];
t34=int_v_p341-int_v_r31;
t35=t34*int_v_list002[0];
t36=t35+t30;
t30=t4*t36;
t35=t1*t30;
t37=t29*t7;
t38=t34*t15;
t39=t38+t37;
t37=t11*t39;
t38=t37+t35;
t40=t29*t15;
t41=t34*t20;
t42=t41+t40;
int_v_list020[3]=t42;
t40=int_v_oo2zeta12*t42;
t41=t40+t38;
t38=t1*t36;
t42=t29*t22;
t22=t34*t7;
t43=t22+t42;
t22=t4*t43;
t42=t22+t38;
t22=t4*t42;
t44=t22+t41;
int_v_list220[33]=t44;
t22=t3*t24;
t41=t13+t22;
t22=t3*int_v_list002[0];
t45=t19*int_v_list001[0];
t46=t45+t22;
t22=t19*t46;
t45=t22+t41;
t22=t11*t45;
t41=t3*t46;
t47=t18+t41;
t41=t3*int_v_list001[0];
t48=t19*int_v_list000[0];
t49=t48+t41;
int_v_list010[1]=t49;
t41=t19*t49;
t48=t41+t47;
int_v_list020[2]=t48;
t41=int_v_oo2zeta12*t48;
t47=t41+t22;
t48=t3*int_v_list004[0];
t50=t19*int_v_list003[0];
t51=t50+t48;
t48=t3*t51;
t50=t21+t48;
t48=t19*t24;
t51=t48+t50;
t48=t4*t51;
t50=t4*t48;
t52=t50+t47;
int_v_list220[32]=t52;
t50=t3*t36;
t53=t29*int_v_list002[0];
t54=t34*int_v_list001[0];
t55=t54+t53;
t53=t19*t55;
t54=t53+t50;
t50=t11*t54;
t53=t3*t55;
t56=t29*int_v_list001[0];
t57=t34*int_v_list000[0];
t58=t57+t56;
int_v_list010[0]=t58;
t56=t19*t58;
t57=t56+t53;
int_v_list020[1]=t57;
t53=int_v_oo2zeta12*t57;
t56=t53+t50;
t57=t29*int_v_list004[0];
t59=t34*int_v_list003[0];
t60=t59+t57;
t57=t3*t60;
t3=t19*t36;
t19=t3+t57;
t3=t4*t19;
t57=t4*t3;
t59=t57+t56;
int_v_list220[31]=t59;
t56=t29*t36;
t57=t13+t56;
t13=t34*t55;
t56=t13+t57;
t13=t11*t56;
t57=t29*t55;
t61=t18+t57;
t18=t34*t58;
t57=t18+t61;
int_v_list020[0]=t57;
t18=int_v_oo2zeta12*t57;
t57=t18+t13;
t61=t29*t60;
t29=t21+t61;
t21=t34*t36;
t34=t21+t29;
t21=t4*t34;
t29=t4*t21;
t60=t29+t57;
int_v_list220[30]=t60;
t29=int_v_W2-int_v_p122;
t61=t29*t10;
int_v_list220[29]=t61;
t62=t1*t8;
t63=t29*t31;
t64=t63+t62;
int_v_list220[28]=t64;
t63=t29*t42;
int_v_list220[27]=t63;
t65=t9*t17;
t66=t29*t48;
t67=t66+t65;
int_v_list220[26]=t67;
t65=t29*t3;
t66=t35+t65;
int_v_list220[25]=t66;
t35=t29*t21;
int_v_list220[24]=t35;
t65=int_v_W1-int_v_p121;
t68=t10*t65;
int_v_list220[23]=t68;
t10=t65*t31;
int_v_list220[22]=t10;
t31=t65*t42;
t42=t62+t31;
int_v_list220[21]=t42;
t31=t65*t48;
int_v_list220[20]=t31;
t48=t65*t3;
t3=t23+t48;
int_v_list220[19]=t3;
t23=t9*t30;
t48=t65*t21;
t21=t48+t23;
int_v_list220[18]=t21;
t23=t6+t12;
t6=t29*t5;
t12=t29*t6;
t6=t12+t23;
int_v_list220[17]=t6;
t12=t29*t7;
t48=t1*t12;
t62=t25+t48;
t48=t28+t62;
t62=t29*t32;
t69=t1*t7;
t70=t69+t62;
t62=t29*t70;
t70=t62+t48;
int_v_list220[16]=t70;
t48=t40+t37;
t62=t29*t43;
t71=t29*t62;
t62=t71+t48;
int_v_list220[15]=t62;
t48=t29*t24;
t71=t2+t48;
t48=t9*t71;
t72=t22+t48;
t22=t41+t72;
t41=t9*t24;
t48=t29*t51;
t72=t48+t41;
t41=t29*t72;
t48=t41+t22;
int_v_list220[14]=t48;
t22=t29*t36;
t41=t1*t22;
t72=t50+t41;
t41=t53+t72;
t72=t29*t19;
t73=t38+t72;
t38=t29*t73;
t72=t38+t41;
int_v_list220[13]=t72;
t38=t29*t34;
t41=t29*t38;
t38=t57+t41;
int_v_list220[12]=t38;
t41=t65*t5;
t5=t29*t41;
int_v_list220[11]=t5;
t57=t65*t32;
t32=t29*t57;
t73=t65*t7;
t7=t1*t73;
t74=t7+t32;
int_v_list220[10]=t74;
t32=t65*t43;
t43=t69+t32;
t32=t29*t43;
int_v_list220[9]=t32;
t69=t65*t24;
t24=t9*t69;
t75=t65*t51;
t51=t29*t75;
t76=t51+t24;
int_v_list220[8]=t76;
t24=t65*t36;
t51=t2+t24;
t2=t1*t51;
t24=t65*t19;
t19=t26+t24;
t24=t29*t19;
t26=t24+t2;
int_v_list220[7]=t26;
t2=t9*t36;
t24=t65*t34;
t34=t24+t2;
t2=t29*t34;
int_v_list220[6]=t2;
t24=t65*t41;
t36=t23+t24;
int_v_list220[5]=t36;
t23=t28+t25;
t24=t65*t57;
t25=t24+t23;
int_v_list220[4]=t25;
t23=t37+t7;
t7=t40+t23;
t23=t65*t43;
t24=t23+t7;
int_v_list220[3]=t24;
t7=t65*t75;
t23=t47+t7;
int_v_list220[2]=t23;
t7=t1*t69;
t28=t50+t7;
t7=t53+t28;
t28=t65*t19;
t19=t28+t7;
int_v_list220[1]=t19;
t7=t9*t51;
t28=t13+t7;
t7=t18+t28;
t13=t65*t34;
t18=t13+t7;
int_v_list220[0]=t18;
t7=t4*int_v_list002[0];
t13=t1*t7;
t7=t11*t15;
t28=t7+t13;
t34=int_v_oo2zeta12*t20;
t20=t34+t28;
t28=t4*t8;
t37=t28+t20;
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t37;
t20=t11*t46;
t28=int_v_oo2zeta12*t49;
t40=t28+t20;
t41=t4*t17;
t43=t41+t40;
int_v_list210[16]=t43;
t41=t11*t55;
t11=int_v_oo2zeta12*t58;
t47=t11+t41;
t49=t4*t30;
t50=t49+t47;
int_v_list210[15]=t50;
t49=t29*t8;
int_v_list210[14]=t49;
t53=t29*t17;
t57=t13+t53;
int_v_list210[13]=t57;
t53=t29*t30;
int_v_list210[12]=t53;
t58=t65*t8;
int_v_list210[11]=t58;
t8=t65*t17;
int_v_list210[10]=t8;
t17=t65*t30;
t30=t13+t17;
int_v_list210[9]=t30;
t13=t34+t7;
t7=t29*t12;
t12=t7+t13;
int_v_list210[8]=t12;
t7=t29*int_v_list002[0];
t17=t1*t7;
t7=t20+t17;
t17=t28+t7;
t7=t29*t71;
t20=t7+t17;
int_v_list210[7]=t20;
t7=t29*t22;
t17=t47+t7;
int_v_list210[6]=t17;
t7=t29*t73;
int_v_list210[5]=t7;
t22=t29*t69;
t28=t65*int_v_list002[0];
t34=t1*t28;
t28=t34+t22;
int_v_list210[4]=t28;
t22=t29*t51;
int_v_list210[3]=t22;
t47=t65*t73;
t71=t13+t47;
int_v_list210[2]=t71;
t13=t65*t69;
t47=t40+t13;
int_v_list210[1]=t47;
t13=t41+t34;
t34=t11+t13;
t11=t65*t51;
t13=t11+t34;
int_v_list210[0]=t13;
t11=t9*t15;
t34=t4*t14;
t40=t34+t11;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list12=int_v_list1[2];
double*restrictxx int_v_list120=int_v_list12[0];
int_v_list120[17]=t40;
t11=t1*t46;
t34=t4*t27;
t41=t34+t11;
int_v_list120[16]=t41;
t34=t1*t55;
t51=t4*t39;
t69=t51+t34;
int_v_list120[15]=t69;
t51=t4*t45;
int_v_list120[14]=t51;
t73=t4*t54;
int_v_list120[13]=t73;
t75=t4*t56;
int_v_list120[12]=t75;
t77=t29*t14;
int_v_list120[11]=t77;
t78=t29*t27;
t79=t1*t15;
t80=t79+t78;
int_v_list120[10]=t80;
t78=t29*t39;
int_v_list120[9]=t78;
t81=t9*t46;
t82=t29*t45;
t83=t82+t81;
int_v_list120[8]=t83;
t81=t29*t54;
t82=t34+t81;
int_v_list120[7]=t82;
t34=t29*t56;
int_v_list120[6]=t34;
t81=t65*t14;
int_v_list120[5]=t81;
t14=t65*t27;
int_v_list120[4]=t14;
t27=t65*t39;
t39=t79+t27;
int_v_list120[3]=t39;
t27=t65*t45;
int_v_list120[2]=t27;
t45=t65*t54;
t54=t11+t45;
int_v_list120[1]=t54;
t11=t9*t55;
t9=t65*t56;
t45=t9+t11;
int_v_list120[0]=t45;
t9=t1*int_v_list001[0];
t1=t4*t15;
t11=t1+t9;
double**restrictxx int_v_list11=int_v_list1[1];
double*restrictxx int_v_list110=int_v_list11[0];
int_v_list110[8]=t11;
t1=t4*t46;
int_v_list110[7]=t1;
t56=t4*t55;
int_v_list110[6]=t56;
t4=t29*t15;
int_v_list110[5]=t4;
t79=t29*t46;
t84=t9+t79;
int_v_list110[4]=t84;
t79=t29*t55;
int_v_list110[3]=t79;
t29=t65*t15;
int_v_list110[2]=t29;
t15=t65*t46;
int_v_list110[1]=t15;
t46=t65*t55;
t55=t9+t46;
int_v_list110[0]=t55;
return 1;}
�����������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i0222.cc������������������������������������������������������0000644�0013352�0000144�00000022717�07713556645�020135� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i0222(){
/* the cost is 483 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
t1=0.5*int_v_ooze;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
t3=int_v_W0-int_v_p340;
double*restrictxx int_v_list003=int_v_list00[3];
t4=t3*int_v_list003[0];
t5=int_v_p340-int_v_r30;
t6=t5*int_v_list002[0];
t7=t6+t4;
t4=int_v_W0-int_v_p120;
t6=t4*t7;
t8=t6+t2;
t6=t3*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t9=t5*int_v_list001[0];
t10=t9+t6;
t6=int_v_p120-int_v_r10;
t9=t6*t10;
t11=t9+t8;
t8=int_v_ooze*2;
t9=0.5*t8;
t8=t9*t11;
t12=int_v_zeta12*int_v_ooze;
t13=int_v_oo2zeta34*t12;
t12=t13*(-1);
t13=t12*int_v_list002[0];
t14=int_v_oo2zeta34*int_v_list001[0];
t15=t14+t13;
t13=t3*t7;
t14=t13+t15;
t13=t5*t10;
t16=t13+t14;
t13=int_v_zeta34*int_v_ooze;
t14=int_v_oo2zeta12*t13;
t13=(-1)*t14;
t14=t13*t16;
t17=t14+t8;
t8=t12*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t18=int_v_oo2zeta34*int_v_list000[0];
t19=t18+t8;
t8=t3*t10;
t18=t8+t19;
t8=t3*int_v_list001[0];
t20=t5*int_v_list000[0];
t21=t20+t8;
t8=t5*t21;
t20=t8+t18;
double**restrictxx int_v_list02=int_v_list0[2];
double*restrictxx int_v_list020=int_v_list02[0];
int_v_list020[5]=t20;
t8=int_v_oo2zeta12*t20;
t18=t8+t17;
t17=t9*t7;
t22=t12*int_v_list003[0];
t12=int_v_oo2zeta34*int_v_list002[0];
t23=t12+t22;
double*restrictxx int_v_list004=int_v_list00[4];
t12=t3*int_v_list004[0];
t22=t5*int_v_list003[0];
t24=t22+t12;
t12=t3*t24;
t3=t12+t23;
t12=t5*t7;
t5=t12+t3;
t3=t4*t5;
t12=t3+t17;
t3=t6*t16;
t17=t3+t12;
t3=t4*t17;
t12=t3+t18;
t3=t9*t10;
t18=t4*t16;
t22=t18+t3;
t3=t6*t20;
t18=t3+t22;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list12=int_v_list1[2];
double*restrictxx int_v_list120=int_v_list12[0];
int_v_list120[17]=t18;
t3=t6*t18;
t22=t3+t12;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list22=int_v_list2[2];
double*restrictxx int_v_list220=int_v_list22[0];
int_v_list220[35]=t22;
t3=int_v_W2-int_v_p342;
t12=t3*int_v_list003[0];
t25=int_v_p342-int_v_r32;
t26=t25*int_v_list002[0];
t27=t26+t12;
t12=t4*t27;
t26=t3*int_v_list002[0];
t28=t25*int_v_list001[0];
t29=t28+t26;
t26=t6*t29;
t28=t26+t12;
t12=t1*t28;
t26=t3*t7;
t30=t25*t10;
t31=t30+t26;
t26=t13*t31;
t30=t26+t12;
t32=t3*t10;
t33=t25*t21;
t34=t33+t32;
int_v_list020[4]=t34;
t32=int_v_oo2zeta12*t34;
t33=t32+t30;
t30=t1*t27;
t35=t3*t24;
t36=t25*t7;
t37=t36+t35;
t35=t4*t37;
t36=t35+t30;
t35=t6*t31;
t38=t35+t36;
t35=t4*t38;
t36=t35+t33;
t33=t1*t29;
t35=t4*t31;
t39=t35+t33;
t35=t6*t34;
t40=t35+t39;
int_v_list120[16]=t40;
t35=t6*t40;
t39=t35+t36;
int_v_list220[34]=t39;
t35=int_v_W1-int_v_p341;
t36=t35*int_v_list003[0];
t41=int_v_p341-int_v_r31;
t42=t41*int_v_list002[0];
t43=t42+t36;
t36=t4*t43;
t42=t35*int_v_list002[0];
t44=t41*int_v_list001[0];
t45=t44+t42;
t42=t6*t45;
t44=t42+t36;
t36=t1*t44;
t42=t35*t7;
t46=t41*t10;
t47=t46+t42;
t42=t13*t47;
t46=t42+t36;
t48=t35*t10;
t49=t41*t21;
t21=t49+t48;
int_v_list020[3]=t21;
t48=int_v_oo2zeta12*t21;
t49=t48+t46;
t46=t1*t43;
t50=t35*t24;
t24=t41*t7;
t51=t24+t50;
t24=t4*t51;
t50=t24+t46;
t24=t6*t47;
t52=t24+t50;
t24=t4*t52;
t50=t24+t49;
t24=t1*t45;
t49=t4*t47;
t53=t49+t24;
t49=t6*t21;
t54=t49+t53;
int_v_list120[15]=t54;
t49=t6*t54;
t53=t49+t50;
int_v_list220[33]=t53;
t49=t3*t27;
t50=t15+t49;
t49=t25*t29;
t55=t49+t50;
t49=t13*t55;
t50=t3*t29;
t56=t19+t50;
t50=t3*int_v_list001[0];
t57=t25*int_v_list000[0];
t58=t57+t50;
t50=t25*t58;
t57=t50+t56;
int_v_list020[2]=t57;
t50=int_v_oo2zeta12*t57;
t56=t50+t49;
t58=t3*int_v_list004[0];
t59=t25*int_v_list003[0];
t60=t59+t58;
t58=t3*t60;
t59=t23+t58;
t58=t25*t27;
t60=t58+t59;
t58=t4*t60;
t59=t6*t55;
t61=t59+t58;
t58=t4*t61;
t59=t58+t56;
t58=t4*t55;
t62=t6*t57;
t63=t62+t58;
int_v_list120[14]=t63;
t58=t6*t63;
t62=t58+t59;
int_v_list220[32]=t62;
t58=t3*t43;
t59=t25*t45;
t64=t59+t58;
t58=t13*t64;
t59=t3*t45;
t65=t35*int_v_list001[0];
t66=t41*int_v_list000[0];
t67=t66+t65;
t65=t25*t67;
t66=t65+t59;
int_v_list020[1]=t66;
t59=int_v_oo2zeta12*t66;
t65=t59+t58;
t68=t35*int_v_list004[0];
t69=t41*int_v_list003[0];
t70=t69+t68;
t68=t3*t70;
t3=t25*t43;
t25=t3+t68;
t3=t4*t25;
t68=t6*t64;
t69=t68+t3;
t3=t4*t69;
t68=t3+t65;
t3=t4*t64;
t65=t6*t66;
t71=t65+t3;
int_v_list120[13]=t71;
t3=t6*t71;
t65=t3+t68;
int_v_list220[31]=t65;
t3=t35*t43;
t68=t15+t3;
t3=t41*t45;
t15=t3+t68;
t3=t13*t15;
t13=t35*t45;
t68=t19+t13;
t13=t41*t67;
t19=t13+t68;
int_v_list020[0]=t19;
t13=int_v_oo2zeta12*t19;
t67=t13+t3;
t68=t35*t70;
t35=t23+t68;
t23=t41*t43;
t41=t23+t35;
t23=t4*t41;
t35=t6*t15;
t68=t35+t23;
t23=t4*t68;
t35=t23+t67;
t23=t4*t15;
t4=t6*t19;
t70=t4+t23;
int_v_list120[12]=t70;
t4=t6*t70;
t6=t4+t35;
int_v_list220[30]=t6;
t4=int_v_W2-int_v_p122;
t23=t4*t17;
t35=int_v_p122-int_v_r12;
t72=t35*t18;
t73=t72+t23;
int_v_list220[29]=t73;
t23=t1*t11;
t11=t4*t38;
t72=t11+t23;
t11=t35*t40;
t74=t11+t72;
int_v_list220[28]=t74;
t11=t4*t52;
t72=t35*t54;
t75=t72+t11;
int_v_list220[27]=t75;
t11=t9*t28;
t28=t4*t61;
t72=t28+t11;
t11=t35*t63;
t28=t11+t72;
int_v_list220[26]=t28;
t11=t4*t69;
t72=t36+t11;
t11=t35*t71;
t36=t11+t72;
int_v_list220[25]=t36;
t11=t4*t68;
t72=t35*t70;
t76=t72+t11;
int_v_list220[24]=t76;
t11=int_v_W1-int_v_p121;
t72=t17*t11;
t17=int_v_p121-int_v_r11;
t77=t17*t18;
t18=t77+t72;
int_v_list220[23]=t18;
t72=t11*t38;
t38=t17*t40;
t40=t38+t72;
int_v_list220[22]=t40;
t38=t11*t52;
t52=t23+t38;
t23=t17*t54;
t38=t23+t52;
int_v_list220[21]=t38;
t23=t11*t61;
t52=t17*t63;
t54=t52+t23;
int_v_list220[20]=t54;
t23=t11*t69;
t52=t12+t23;
t12=t17*t71;
t23=t12+t52;
int_v_list220[19]=t23;
t12=t9*t44;
t44=t11*t68;
t52=t44+t12;
t12=t17*t70;
t44=t12+t52;
int_v_list220[18]=t44;
t12=t8+t14;
t8=t4*t5;
t14=t35*t16;
t52=t14+t8;
t8=t4*t52;
t14=t8+t12;
t8=t4*t16;
t52=t35*t20;
t61=t52+t8;
int_v_list120[11]=t61;
t8=t35*t61;
t52=t8+t14;
int_v_list220[17]=t52;
t8=t4*t7;
t14=t35*t10;
t61=t14+t8;
t8=t1*t61;
t14=t26+t8;
t8=t32+t14;
t14=t4*t37;
t61=t1*t7;
t63=t61+t14;
t14=t35*t31;
t68=t14+t63;
t14=t4*t68;
t63=t14+t8;
t8=t4*t31;
t14=t1*t10;
t68=t14+t8;
t8=t35*t34;
t69=t8+t68;
int_v_list120[10]=t69;
t8=t35*t69;
t68=t8+t63;
int_v_list220[16]=t68;
t8=t48+t42;
t63=t4*t51;
t69=t35*t47;
t70=t69+t63;
t63=t4*t70;
t69=t63+t8;
t8=t4*t47;
t63=t35*t21;
t70=t63+t8;
int_v_list120[9]=t70;
t8=t35*t70;
t63=t8+t69;
int_v_list220[15]=t63;
t8=t4*t27;
t69=t2+t8;
t8=t35*t29;
t70=t8+t69;
t8=t9*t70;
t69=t49+t8;
t8=t50+t69;
t49=t9*t27;
t50=t4*t60;
t69=t50+t49;
t49=t35*t55;
t50=t49+t69;
t49=t4*t50;
t50=t49+t8;
t8=t9*t29;
t49=t4*t55;
t69=t49+t8;
t8=t35*t57;
t49=t8+t69;
int_v_list120[8]=t49;
t8=t35*t49;
t49=t8+t50;
int_v_list220[14]=t49;
t8=t4*t43;
t50=t35*t45;
t69=t50+t8;
t8=t1*t69;
t50=t58+t8;
t8=t59+t50;
t50=t4*t25;
t69=t46+t50;
t46=t35*t64;
t50=t46+t69;
t46=t4*t50;
t50=t46+t8;
t8=t4*t64;
t46=t24+t8;
t8=t35*t66;
t24=t8+t46;
int_v_list120[7]=t24;
t8=t35*t24;
t24=t8+t50;
int_v_list220[13]=t24;
t8=t4*t41;
t46=t35*t15;
t50=t46+t8;
t8=t4*t50;
t46=t67+t8;
t8=t4*t15;
t50=t35*t19;
t67=t50+t8;
int_v_list120[6]=t67;
t8=t35*t67;
t50=t8+t46;
int_v_list220[12]=t50;
t8=t11*t5;
t5=t17*t16;
t46=t5+t8;
t5=t4*t46;
t8=t11*t16;
t16=t17*t20;
t20=t16+t8;
int_v_list120[5]=t20;
t8=t35*t20;
t16=t8+t5;
int_v_list220[11]=t16;
t5=t11*t37;
t8=t17*t31;
t37=t8+t5;
t5=t4*t37;
t8=t11*t7;
t7=t17*t10;
t10=t7+t8;
t7=t1*t10;
t8=t7+t5;
t5=t11*t31;
t10=t17*t34;
t31=t10+t5;
int_v_list120[4]=t31;
t5=t35*t31;
t10=t5+t8;
int_v_list220[10]=t10;
t5=t11*t51;
t8=t61+t5;
t5=t17*t47;
t34=t5+t8;
t5=t4*t34;
t8=t11*t47;
t47=t14+t8;
t8=t17*t21;
t14=t8+t47;
int_v_list120[3]=t14;
t8=t35*t14;
t21=t8+t5;
int_v_list220[9]=t21;
t5=t11*t27;
t8=t17*t29;
t27=t8+t5;
t5=t9*t27;
t8=t11*t60;
t29=t17*t55;
t47=t29+t8;
t8=t4*t47;
t29=t8+t5;
t5=t11*t55;
t8=t17*t57;
t51=t8+t5;
int_v_list120[2]=t51;
t5=t35*t51;
t8=t5+t29;
int_v_list220[8]=t8;
t5=t11*t43;
t29=t2+t5;
t2=t17*t45;
t5=t2+t29;
t2=t1*t5;
t29=t11*t25;
t25=t30+t29;
t29=t17*t64;
t30=t29+t25;
t25=t4*t30;
t29=t25+t2;
t2=t11*t64;
t25=t33+t2;
t2=t17*t66;
t33=t2+t25;
int_v_list120[1]=t33;
t2=t35*t33;
t25=t2+t29;
int_v_list220[7]=t25;
t2=t9*t43;
t29=t11*t41;
t41=t29+t2;
t2=t17*t15;
t29=t2+t41;
t2=t4*t29;
t4=t9*t45;
t41=t11*t15;
t15=t41+t4;
t4=t17*t19;
t19=t4+t15;
int_v_list120[0]=t19;
t4=t35*t19;
t15=t4+t2;
int_v_list220[6]=t15;
t2=t11*t46;
t4=t12+t2;
t2=t17*t20;
t12=t2+t4;
int_v_list220[5]=t12;
t2=t32+t26;
t4=t11*t37;
t20=t4+t2;
t2=t17*t31;
t4=t2+t20;
int_v_list220[4]=t4;
t2=t42+t7;
t7=t48+t2;
t2=t11*t34;
t20=t2+t7;
t2=t17*t14;
t7=t2+t20;
int_v_list220[3]=t7;
t2=t11*t47;
t14=t56+t2;
t2=t17*t51;
t20=t2+t14;
int_v_list220[2]=t20;
t2=t1*t27;
t1=t58+t2;
t2=t59+t1;
t1=t11*t30;
t14=t1+t2;
t1=t17*t33;
t2=t1+t14;
int_v_list220[1]=t2;
t1=t9*t5;
t5=t3+t1;
t1=t13+t5;
t3=t11*t29;
t5=t3+t1;
t1=t17*t19;
t3=t1+t5;
int_v_list220[0]=t3;
return 1;}
�������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i0222AB.cc����������������������������������������������������0000644�0013352�0000144�00000016654�07713556645�020343� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i0222eAB(){
/* the cost is 318 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
t1=0.5*int_v_ooze;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
t3=int_v_W0-int_v_p340;
double*restrictxx int_v_list003=int_v_list00[3];
t4=t3*int_v_list003[0];
t5=int_v_p340-int_v_r30;
t6=t5*int_v_list002[0];
t7=t6+t4;
t4=int_v_W0-int_v_p120;
t6=t4*t7;
t8=t6+t2;
t6=int_v_ooze*2;
t9=0.5*t6;
t6=t9*t8;
t10=int_v_zeta12*int_v_ooze;
t11=int_v_oo2zeta34*t10;
t10=t11*(-1);
t11=t10*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t12=int_v_oo2zeta34*int_v_list001[0];
t13=t12+t11;
t11=t3*t7;
t12=t11+t13;
t11=t3*int_v_list002[0];
t14=t5*int_v_list001[0];
t15=t14+t11;
t11=t5*t15;
t14=t11+t12;
t11=int_v_zeta34*int_v_ooze;
t12=int_v_oo2zeta12*t11;
t11=(-1)*t12;
t12=t11*t14;
t16=t12+t6;
t6=t10*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t17=int_v_oo2zeta34*int_v_list000[0];
t18=t17+t6;
t6=t3*t15;
t17=t6+t18;
t6=t3*int_v_list001[0];
t19=t5*int_v_list000[0];
t20=t19+t6;
t6=t5*t20;
t19=t6+t17;
double**restrictxx int_v_list02=int_v_list0[2];
double*restrictxx int_v_list020=int_v_list02[0];
int_v_list020[5]=t19;
t6=int_v_oo2zeta12*t19;
t17=t6+t16;
t16=t9*t7;
t19=t10*int_v_list003[0];
t10=int_v_oo2zeta34*int_v_list002[0];
t21=t10+t19;
double*restrictxx int_v_list004=int_v_list00[4];
t10=t3*int_v_list004[0];
t19=t5*int_v_list003[0];
t22=t19+t10;
t10=t3*t22;
t3=t10+t21;
t10=t5*t7;
t5=t10+t3;
t3=t4*t5;
t10=t3+t16;
t3=t4*t10;
t16=t3+t17;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list22=int_v_list2[2];
double*restrictxx int_v_list220=int_v_list22[0];
int_v_list220[35]=t16;
t3=int_v_W2-int_v_p342;
t17=t3*int_v_list003[0];
t19=int_v_p342-int_v_r32;
t23=t19*int_v_list002[0];
t24=t23+t17;
t17=t4*t24;
t23=t1*t17;
t25=t3*t7;
t26=t19*t15;
t27=t26+t25;
t25=t11*t27;
t26=t25+t23;
t28=t3*t15;
t29=t19*t20;
t30=t29+t28;
int_v_list020[4]=t30;
t28=int_v_oo2zeta12*t30;
t29=t28+t26;
t26=t1*t24;
t30=t3*t22;
t31=t19*t7;
t32=t31+t30;
t30=t4*t32;
t31=t30+t26;
t30=t4*t31;
t33=t30+t29;
int_v_list220[34]=t33;
t29=int_v_W1-int_v_p341;
t30=t29*int_v_list003[0];
t34=int_v_p341-int_v_r31;
t35=t34*int_v_list002[0];
t36=t35+t30;
t30=t4*t36;
t35=t1*t30;
t37=t29*t7;
t38=t34*t15;
t39=t38+t37;
t37=t11*t39;
t38=t37+t35;
t40=t29*t15;
t41=t34*t20;
t20=t41+t40;
int_v_list020[3]=t20;
t40=int_v_oo2zeta12*t20;
t20=t40+t38;
t38=t1*t36;
t41=t29*t22;
t22=t34*t7;
t42=t22+t41;
t22=t4*t42;
t41=t22+t38;
t22=t4*t41;
t43=t22+t20;
int_v_list220[33]=t43;
t20=t3*t24;
t22=t13+t20;
t20=t3*int_v_list002[0];
t44=t19*int_v_list001[0];
t45=t44+t20;
t20=t19*t45;
t44=t20+t22;
t20=t11*t44;
t22=t3*t45;
t46=t18+t22;
t22=t3*int_v_list001[0];
t47=t19*int_v_list000[0];
t48=t47+t22;
t22=t19*t48;
t47=t22+t46;
int_v_list020[2]=t47;
t22=int_v_oo2zeta12*t47;
t46=t22+t20;
t47=t3*int_v_list004[0];
t48=t19*int_v_list003[0];
t49=t48+t47;
t47=t3*t49;
t48=t21+t47;
t47=t19*t24;
t49=t47+t48;
t47=t4*t49;
t48=t4*t47;
t50=t48+t46;
int_v_list220[32]=t50;
t48=t3*t36;
t51=t29*int_v_list002[0];
t52=t34*int_v_list001[0];
t53=t52+t51;
t51=t19*t53;
t52=t51+t48;
t48=t11*t52;
t51=t3*t53;
t54=t29*int_v_list001[0];
t55=t34*int_v_list000[0];
t56=t55+t54;
t54=t19*t56;
t55=t54+t51;
int_v_list020[1]=t55;
t51=int_v_oo2zeta12*t55;
t54=t51+t48;
t55=t29*int_v_list004[0];
t57=t34*int_v_list003[0];
t58=t57+t55;
t55=t3*t58;
t3=t19*t36;
t19=t3+t55;
t3=t4*t19;
t55=t4*t3;
t57=t55+t54;
int_v_list220[31]=t57;
t54=t29*t36;
t55=t13+t54;
t13=t34*t53;
t54=t13+t55;
t13=t11*t54;
t11=t29*t53;
t55=t18+t11;
t11=t34*t56;
t18=t11+t55;
int_v_list020[0]=t18;
t11=int_v_oo2zeta12*t18;
t18=t11+t13;
t55=t29*t58;
t29=t21+t55;
t21=t34*t36;
t34=t21+t29;
t21=t4*t34;
t29=t4*t21;
t55=t29+t18;
int_v_list220[30]=t55;
t29=int_v_W2-int_v_p122;
t56=t29*t10;
int_v_list220[29]=t56;
t58=t1*t8;
t8=t29*t31;
t59=t8+t58;
int_v_list220[28]=t59;
t8=t29*t41;
int_v_list220[27]=t8;
t60=t9*t17;
t17=t29*t47;
t61=t17+t60;
int_v_list220[26]=t61;
t17=t29*t3;
t60=t35+t17;
int_v_list220[25]=t60;
t17=t29*t21;
int_v_list220[24]=t17;
t35=int_v_W1-int_v_p121;
t62=t10*t35;
int_v_list220[23]=t62;
t10=t35*t31;
int_v_list220[22]=t10;
t31=t35*t41;
t41=t58+t31;
int_v_list220[21]=t41;
t31=t35*t47;
int_v_list220[20]=t31;
t47=t35*t3;
t3=t23+t47;
int_v_list220[19]=t3;
t23=t9*t30;
t30=t35*t21;
t21=t30+t23;
int_v_list220[18]=t21;
t23=t6+t12;
t6=t29*t5;
t12=t29*t6;
t6=t12+t23;
int_v_list220[17]=t6;
t12=t29*t7;
t30=t1*t12;
t12=t25+t30;
t30=t28+t12;
t12=t29*t32;
t47=t1*t7;
t58=t47+t12;
t12=t29*t58;
t58=t12+t30;
int_v_list220[16]=t58;
t12=t40+t37;
t30=t29*t42;
t63=t29*t30;
t30=t63+t12;
int_v_list220[15]=t30;
t12=t29*t24;
t63=t2+t12;
t12=t9*t63;
t63=t20+t12;
t12=t22+t63;
t20=t9*t24;
t22=t29*t49;
t63=t22+t20;
t20=t29*t63;
t22=t20+t12;
int_v_list220[14]=t22;
t12=t29*t36;
t20=t1*t12;
t12=t48+t20;
t20=t51+t12;
t12=t29*t19;
t63=t38+t12;
t12=t29*t63;
t38=t12+t20;
int_v_list220[13]=t38;
t12=t29*t34;
t20=t29*t12;
t12=t18+t20;
int_v_list220[12]=t12;
t18=t35*t5;
t5=t29*t18;
int_v_list220[11]=t5;
t20=t35*t32;
t32=t29*t20;
t63=t35*t7;
t7=t1*t63;
t63=t7+t32;
int_v_list220[10]=t63;
t32=t35*t42;
t42=t47+t32;
t32=t29*t42;
int_v_list220[9]=t32;
t47=t35*t24;
t24=t9*t47;
t64=t35*t49;
t49=t29*t64;
t65=t49+t24;
int_v_list220[8]=t65;
t24=t35*t36;
t49=t2+t24;
t2=t1*t49;
t24=t35*t19;
t19=t26+t24;
t24=t29*t19;
t26=t24+t2;
int_v_list220[7]=t26;
t2=t9*t36;
t24=t35*t34;
t34=t24+t2;
t2=t29*t34;
int_v_list220[6]=t2;
t24=t35*t18;
t18=t23+t24;
int_v_list220[5]=t18;
t23=t28+t25;
t24=t35*t20;
t20=t24+t23;
int_v_list220[4]=t20;
t23=t37+t7;
t7=t40+t23;
t23=t35*t42;
t24=t23+t7;
int_v_list220[3]=t24;
t7=t35*t64;
t23=t46+t7;
int_v_list220[2]=t23;
t7=t1*t47;
t25=t48+t7;
t7=t51+t25;
t25=t35*t19;
t19=t25+t7;
int_v_list220[1]=t19;
t7=t9*t49;
t25=t13+t7;
t7=t11+t25;
t11=t35*t34;
t13=t11+t7;
int_v_list220[0]=t13;
t7=t9*t15;
t11=t4*t14;
t25=t11+t7;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list12=int_v_list1[2];
double*restrictxx int_v_list120=int_v_list12[0];
int_v_list120[17]=t25;
t7=t1*t45;
t11=t4*t27;
t28=t11+t7;
int_v_list120[16]=t28;
t11=t1*t53;
t34=t4*t39;
t36=t34+t11;
int_v_list120[15]=t36;
t34=t4*t44;
int_v_list120[14]=t34;
t37=t4*t52;
int_v_list120[13]=t37;
t40=t4*t54;
int_v_list120[12]=t40;
t4=t29*t14;
int_v_list120[11]=t4;
t42=t29*t27;
t46=t1*t15;
t1=t46+t42;
int_v_list120[10]=t1;
t15=t29*t39;
int_v_list120[9]=t15;
t42=t9*t45;
t45=t29*t44;
t47=t45+t42;
int_v_list120[8]=t47;
t42=t29*t52;
t45=t11+t42;
int_v_list120[7]=t45;
t11=t29*t54;
int_v_list120[6]=t11;
t29=t35*t14;
int_v_list120[5]=t29;
t14=t35*t27;
int_v_list120[4]=t14;
t27=t35*t39;
t39=t46+t27;
int_v_list120[3]=t39;
t27=t35*t44;
int_v_list120[2]=t27;
t42=t35*t52;
t44=t7+t42;
int_v_list120[1]=t44;
t7=t9*t53;
t9=t35*t54;
t35=t9+t7;
int_v_list120[0]=t35;
return 1;}
������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i0300.cc������������������������������������������������������0000644�0013352�0000144�00000006770�07713556645�020133� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i0300(){
/* the cost is 140 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
t3=int_v_p120-int_v_r10;
double*restrictxx int_v_list001=int_v_list00[1];
t4=t3*int_v_list001[0];
t5=t4+t2;
t2=int_v_ooze*2;
t4=int_v_zeta34*t2;
t2=int_v_oo2zeta12*t4;
t4=(-1)*t2;
t2=t4*t5;
t6=t1*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t7=t3*int_v_list000[0];
t8=t7+t6;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list10=int_v_list1[0];
double*restrictxx int_v_list100=int_v_list10[0];
int_v_list100[2]=t8;
t6=int_v_oo2zeta12*2;
t7=t6*t8;
t9=t7+t2;
t2=int_v_zeta34*int_v_ooze;
t7=int_v_oo2zeta12*t2;
t2=(-1)*t7;
t7=t2*int_v_list002[0];
t10=int_v_oo2zeta12*int_v_list001[0];
t11=t10+t7;
double*restrictxx int_v_list003=int_v_list00[3];
t7=t1*int_v_list003[0];
t10=t3*int_v_list002[0];
t12=t10+t7;
t7=t1*t12;
t10=t7+t11;
t7=t3*t5;
t13=t7+t10;
t7=t1*t13;
t10=t7+t9;
t7=t2*int_v_list001[0];
t9=int_v_oo2zeta12*int_v_list000[0];
t14=t9+t7;
t7=t1*t5;
t1=t7+t14;
t7=t3*t8;
t9=t7+t1;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list20=int_v_list2[0];
double*restrictxx int_v_list200=int_v_list20[0];
int_v_list200[5]=t9;
t1=t3*t9;
t3=t1+t10;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list30=int_v_list3[0];
double*restrictxx int_v_list300=int_v_list30[0];
int_v_list300[9]=t3;
t1=int_v_W2-int_v_p122;
t7=t1*t13;
t10=int_v_p122-int_v_r12;
t15=t10*t9;
t16=t15+t7;
int_v_list300[8]=t16;
t7=int_v_W1-int_v_p121;
t15=t13*t7;
t13=int_v_p121-int_v_r11;
t17=t13*t9;
t9=t17+t15;
int_v_list300[7]=t9;
t15=t2*t5;
t17=int_v_oo2zeta12*t8;
t18=t17+t15;
t15=t1*t12;
t17=t10*t5;
t19=t17+t15;
t15=t1*t19;
t17=t15+t18;
t15=t1*t5;
t19=t10*t8;
t20=t19+t15;
int_v_list200[4]=t20;
t15=t10*t20;
t19=t15+t17;
int_v_list300[6]=t19;
t15=t7*t12;
t12=t13*t5;
t17=t12+t15;
t12=t1*t17;
t15=t7*t5;
t5=t13*t8;
t8=t5+t15;
int_v_list200[3]=t8;
t5=t10*t8;
t15=t5+t12;
int_v_list300[5]=t15;
t5=t7*t17;
t12=t18+t5;
t5=t13*t8;
t8=t5+t12;
int_v_list300[4]=t8;
t5=t1*int_v_list002[0];
t12=t10*int_v_list001[0];
t17=t12+t5;
t5=t4*t17;
t12=t1*int_v_list001[0];
t18=t10*int_v_list000[0];
t20=t18+t12;
int_v_list100[1]=t20;
t12=t6*t20;
t18=t12+t5;
t5=t1*int_v_list003[0];
t12=t10*int_v_list002[0];
t21=t12+t5;
t5=t1*t21;
t12=t11+t5;
t5=t10*t17;
t21=t5+t12;
t5=t1*t21;
t12=t5+t18;
t5=t1*t17;
t17=t14+t5;
t5=t10*t20;
t18=t5+t17;
int_v_list200[2]=t18;
t5=t10*t18;
t17=t5+t12;
int_v_list300[3]=t17;
t5=t7*int_v_list002[0];
t12=t13*int_v_list001[0];
t18=t12+t5;
t5=t2*t18;
t2=t7*int_v_list001[0];
t12=t13*int_v_list000[0];
t20=t12+t2;
int_v_list100[0]=t20;
t2=int_v_oo2zeta12*t20;
t12=t2+t5;
t2=t7*int_v_list003[0];
t5=t13*int_v_list002[0];
t21=t5+t2;
t2=t1*t21;
t5=t10*t18;
t22=t5+t2;
t2=t1*t22;
t5=t2+t12;
t2=t1*t18;
t12=t10*t20;
t22=t12+t2;
int_v_list200[1]=t22;
t2=t10*t22;
t12=t2+t5;
int_v_list300[2]=t12;
t2=t7*t21;
t5=t11+t2;
t2=t13*t18;
t11=t2+t5;
t2=t1*t11;
t1=t7*t18;
t5=t14+t1;
t1=t13*t20;
t14=t1+t5;
int_v_list200[0]=t14;
t1=t10*t14;
t5=t1+t2;
int_v_list300[1]=t5;
t1=t4*t18;
t2=t6*t20;
t4=t2+t1;
t1=t7*t11;
t2=t1+t4;
t1=t13*t14;
t4=t1+t2;
int_v_list300[0]=t4;
return 1;}
��������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i0300AB.cc����������������������������������������������������0000644�0013352�0000144�00000005166�07713556645�020334� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i0300eAB(){
/* the cost is 75 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
t3=int_v_ooze*2;
t4=int_v_zeta34*t3;
t3=int_v_oo2zeta12*t4;
t4=(-1)*t3;
t3=t4*t2;
double*restrictxx int_v_list001=int_v_list00[1];
t5=t1*int_v_list001[0];
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list10=int_v_list1[0];
double*restrictxx int_v_list100=int_v_list10[0];
int_v_list100[2]=t5;
t6=int_v_oo2zeta12*2;
t7=t6*t5;
t8=t7+t3;
t3=int_v_zeta34*int_v_ooze;
t7=int_v_oo2zeta12*t3;
t3=(-1)*t7;
t7=t3*int_v_list002[0];
t9=int_v_oo2zeta12*int_v_list001[0];
t10=t9+t7;
double*restrictxx int_v_list003=int_v_list00[3];
t7=t1*int_v_list003[0];
t9=t1*t7;
t11=t9+t10;
t9=t1*t11;
t12=t9+t8;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list30=int_v_list3[0];
double*restrictxx int_v_list300=int_v_list30[0];
int_v_list300[9]=t12;
t8=int_v_W2-int_v_p122;
t9=t8*t11;
int_v_list300[8]=t9;
t13=int_v_W1-int_v_p121;
t14=t11*t13;
int_v_list300[7]=t14;
t11=t3*t2;
t15=int_v_oo2zeta12*t5;
t5=t15+t11;
t11=t8*t7;
t15=t8*t11;
t11=t15+t5;
int_v_list300[6]=t11;
t15=t13*t7;
t7=t8*t15;
int_v_list300[5]=t7;
t16=t13*t15;
t15=t5+t16;
int_v_list300[4]=t15;
t5=t8*int_v_list002[0];
t16=t4*t5;
t17=t8*int_v_list001[0];
int_v_list100[1]=t17;
t18=t6*t17;
t17=t18+t16;
t16=t8*int_v_list003[0];
t18=t8*t16;
t16=t10+t18;
t18=t8*t16;
t16=t18+t17;
int_v_list300[3]=t16;
t17=t13*int_v_list002[0];
t18=t3*t17;
t19=t13*int_v_list001[0];
int_v_list100[0]=t19;
t20=int_v_oo2zeta12*t19;
t21=t20+t18;
t18=t13*int_v_list003[0];
t20=t8*t18;
t22=t8*t20;
t20=t22+t21;
int_v_list300[2]=t20;
t21=t13*t18;
t18=t10+t21;
t10=t8*t18;
int_v_list300[1]=t10;
t21=t4*t17;
t4=t6*t19;
t6=t4+t21;
t4=t13*t18;
t18=t4+t6;
int_v_list300[0]=t18;
t4=t3*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t3=int_v_oo2zeta12*int_v_list000[0];
t6=t3+t4;
t3=t1*t2;
t1=t3+t6;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list20=int_v_list2[0];
double*restrictxx int_v_list200=int_v_list20[0];
int_v_list200[5]=t1;
t3=t8*t2;
int_v_list200[4]=t3;
t4=t13*t2;
int_v_list200[3]=t4;
t2=t8*t5;
t5=t6+t2;
int_v_list200[2]=t5;
t2=t8*t17;
int_v_list200[1]=t2;
t8=t13*t17;
t13=t6+t8;
int_v_list200[0]=t13;
return 1;}
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i0301.cc������������������������������������������������������0000644�0013352�0000144�00000030172�07713556645�020125� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i0301(){
/* the cost is 597 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
t1=int_v_zeta34*int_v_ooze;
t2=int_v_oo2zeta12*t1;
t1=(-1)*t2;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t3=int_v_oo2zeta12*int_v_list001[0];
t4=t3+t2;
t2=int_v_W0-int_v_p120;
double*restrictxx int_v_list003=int_v_list00[3];
t3=t2*int_v_list003[0];
t5=int_v_p120-int_v_r10;
t6=t5*int_v_list002[0];
t7=t6+t3;
t3=t2*t7;
t6=t3+t4;
t3=t2*int_v_list002[0];
t8=t5*int_v_list001[0];
t9=t8+t3;
t3=t5*t9;
t8=t3+t6;
t3=0.5*int_v_ooze;
t6=t3*t8;
t10=t3*int_v_list002[0];
t11=int_v_W0-int_v_p340;
t12=t11*int_v_list003[0];
t13=int_v_p340-int_v_r30;
t14=t13*int_v_list002[0];
t15=t14+t12;
t12=t2*t15;
t14=t12+t10;
t12=t11*int_v_list002[0];
t16=t13*int_v_list001[0];
t17=t16+t12;
t12=t5*t17;
t16=t12+t14;
t12=2*int_v_ooze;
t14=int_v_zeta34*t12;
t18=int_v_oo2zeta12*t14;
t14=(-1)*t18;
t18=t14*t16;
t19=t18+t6;
t18=t3*int_v_list001[0];
t20=t2*t17;
t21=t20+t18;
t20=t11*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t22=t13*int_v_list000[0];
t23=t22+t20;
double**restrictxx int_v_list01=int_v_list0[1];
double*restrictxx int_v_list010=int_v_list01[0];
int_v_list010[2]=t23;
t20=t5*t23;
t22=t20+t21;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list11=int_v_list1[1];
double*restrictxx int_v_list110=int_v_list11[0];
int_v_list110[8]=t22;
t20=int_v_oo2zeta12*2;
t21=t20*t22;
t24=t21+t19;
t19=t3*t7;
t21=t1*t15;
t25=t21+t19;
t26=int_v_oo2zeta12*t17;
t27=t26+t25;
t25=t3*int_v_list003[0];
double*restrictxx int_v_list004=int_v_list00[4];
t28=t11*int_v_list004[0];
t29=t13*int_v_list003[0];
t30=t29+t28;
t28=t2*t30;
t29=t28+t25;
t28=t5*t15;
t31=t28+t29;
t28=t2*t31;
t29=t28+t27;
t27=t5*t16;
t28=t27+t29;
t27=t2*t28;
t29=t27+t24;
t24=t12*0.5;
t12=t24*t9;
t27=t11*t8;
t32=t27+t12;
t12=t1*int_v_list001[0];
t27=int_v_oo2zeta12*int_v_list000[0];
t33=t27+t12;
t12=t2*t9;
t27=t12+t33;
t12=t2*int_v_list001[0];
t34=t5*int_v_list000[0];
t35=t34+t12;
double**restrictxx int_v_list10=int_v_list1[0];
double*restrictxx int_v_list100=int_v_list10[0];
int_v_list100[2]=t35;
t12=t5*t35;
t34=t12+t27;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list20=int_v_list2[0];
double*restrictxx int_v_list200=int_v_list20[0];
int_v_list200[5]=t34;
t12=t13*t34;
t27=t12+t32;
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t27;
t12=t5*t27;
t32=t12+t29;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list31=int_v_list3[1];
double*restrictxx int_v_list310=int_v_list31[0];
int_v_list310[29]=t32;
t12=int_v_W2-int_v_p342;
t29=t12*int_v_list003[0];
t36=int_v_p342-int_v_r32;
t37=t36*int_v_list002[0];
t38=t37+t29;
t29=t2*t38;
t37=t12*int_v_list002[0];
t39=t36*int_v_list001[0];
t40=t39+t37;
t37=t5*t40;
t39=t37+t29;
t29=t14*t39;
t37=t2*t40;
t41=t12*int_v_list001[0];
t42=t36*int_v_list000[0];
t43=t42+t41;
int_v_list010[1]=t43;
t41=t5*t43;
t42=t41+t37;
int_v_list110[7]=t42;
t37=t20*t42;
t41=t37+t29;
t29=t1*t38;
t37=int_v_oo2zeta12*t40;
t44=t37+t29;
t45=t12*int_v_list004[0];
t46=t36*int_v_list003[0];
t47=t46+t45;
t45=t2*t47;
t46=t5*t38;
t48=t46+t45;
t45=t2*t48;
t46=t45+t44;
t45=t5*t39;
t49=t45+t46;
t45=t2*t49;
t46=t45+t41;
t41=t12*t8;
t45=t36*t34;
t50=t45+t41;
int_v_list210[16]=t50;
t41=t5*t50;
t45=t41+t46;
int_v_list310[28]=t45;
t41=int_v_W1-int_v_p341;
t46=t41*int_v_list003[0];
t51=int_v_p341-int_v_r31;
t52=t51*int_v_list002[0];
t53=t52+t46;
t46=t2*t53;
t52=t41*int_v_list002[0];
t54=t51*int_v_list001[0];
t55=t54+t52;
t52=t5*t55;
t54=t52+t46;
t46=t14*t54;
t52=t2*t55;
t56=t41*int_v_list001[0];
t57=t51*int_v_list000[0];
t58=t57+t56;
int_v_list010[0]=t58;
t56=t5*t58;
t57=t56+t52;
int_v_list110[6]=t57;
t52=t20*t57;
t56=t52+t46;
t46=t1*t53;
t52=int_v_oo2zeta12*t55;
t59=t52+t46;
t60=t41*int_v_list004[0];
t61=t51*int_v_list003[0];
t62=t61+t60;
t60=t2*t62;
t61=t5*t53;
t63=t61+t60;
t60=t2*t63;
t61=t60+t59;
t60=t5*t54;
t64=t60+t61;
t60=t2*t64;
t61=t60+t56;
t56=t41*t8;
t60=t51*t34;
t65=t60+t56;
int_v_list210[15]=t65;
t56=t5*t65;
t60=t56+t61;
int_v_list310[27]=t60;
t56=int_v_W2-int_v_p122;
t61=t56*t28;
t66=int_v_p122-int_v_r12;
t67=t66*t27;
t68=t67+t61;
int_v_list310[26]=t68;
t61=t56*t49;
t67=t6+t61;
t61=t66*t50;
t69=t61+t67;
int_v_list310[25]=t69;
t61=t56*t64;
t67=t66*t65;
t70=t67+t61;
int_v_list310[24]=t70;
t61=int_v_W1-int_v_p121;
t67=t28*t61;
t28=int_v_p121-int_v_r11;
t71=t28*t27;
t27=t71+t67;
int_v_list310[23]=t27;
t67=t61*t49;
t49=t28*t50;
t50=t49+t67;
int_v_list310[22]=t50;
t49=t61*t64;
t64=t6+t49;
t6=t28*t65;
t49=t6+t64;
int_v_list310[21]=t49;
t6=t1*t16;
t64=int_v_oo2zeta12*t22;
t65=t64+t6;
t6=t56*t31;
t64=t66*t16;
t67=t64+t6;
t6=t56*t67;
t64=t6+t65;
t6=t56*t16;
t67=t66*t22;
t71=t67+t6;
int_v_list210[14]=t71;
t6=t66*t71;
t67=t6+t64;
int_v_list310[20]=t67;
t6=t56*t7;
t64=t66*t9;
t71=t64+t6;
t6=t3*t71;
t64=t1*t39;
t72=t64+t6;
t6=int_v_oo2zeta12*t42;
t73=t6+t72;
t72=t56*t48;
t74=t19+t72;
t72=t66*t39;
t75=t72+t74;
t72=t56*t75;
t74=t72+t73;
t72=t56*t39;
t73=t3*t9;
t75=t73+t72;
t72=t66*t42;
t76=t72+t75;
int_v_list210[13]=t76;
t72=t66*t76;
t75=t72+t74;
int_v_list310[19]=t75;
t72=t1*t54;
t74=int_v_oo2zeta12*t57;
t76=t74+t72;
t77=t56*t63;
t78=t66*t54;
t79=t78+t77;
t77=t56*t79;
t78=t77+t76;
t76=t56*t54;
t77=t66*t57;
t79=t77+t76;
int_v_list210[12]=t79;
t76=t66*t79;
t77=t76+t78;
int_v_list310[18]=t77;
t76=t61*t31;
t31=t28*t16;
t78=t31+t76;
t31=t56*t78;
t76=t61*t16;
t16=t28*t22;
t22=t16+t76;
int_v_list210[11]=t22;
t16=t66*t22;
t76=t16+t31;
int_v_list310[17]=t76;
t16=t61*t7;
t7=t28*t9;
t31=t7+t16;
t7=t3*t31;
t16=t61*t48;
t48=t28*t39;
t79=t48+t16;
t16=t56*t79;
t48=t16+t7;
t16=t61*t39;
t39=t28*t42;
t42=t39+t16;
int_v_list210[10]=t42;
t16=t66*t42;
t39=t16+t48;
int_v_list310[16]=t39;
t16=t61*t63;
t48=t19+t16;
t16=t28*t54;
t19=t16+t48;
t16=t56*t19;
t48=t61*t54;
t54=t73+t48;
t48=t28*t57;
t57=t48+t54;
int_v_list210[9]=t57;
t48=t66*t57;
t54=t48+t16;
int_v_list310[15]=t54;
t16=t61*t78;
t48=t65+t16;
t16=t28*t22;
t22=t16+t48;
int_v_list310[14]=t22;
t16=t6+t64;
t6=t61*t79;
t48=t6+t16;
t6=t28*t42;
t16=t6+t48;
int_v_list310[13]=t16;
t6=t72+t7;
t7=t74+t6;
t6=t61*t19;
t19=t6+t7;
t6=t28*t57;
t7=t6+t19;
int_v_list310[12]=t7;
t6=t56*t15;
t19=t66*t17;
t42=t19+t6;
t6=t14*t42;
t19=t56*t17;
t48=t66*t23;
t57=t48+t19;
int_v_list110[5]=t57;
t19=t20*t57;
t48=t19+t6;
t6=t26+t21;
t19=t56*t30;
t21=t66*t15;
t26=t21+t19;
t19=t56*t26;
t21=t19+t6;
t19=t66*t42;
t26=t19+t21;
t19=t56*t26;
t21=t19+t48;
t19=t56*int_v_list003[0];
t26=t66*int_v_list002[0];
t42=t26+t19;
t19=t56*t42;
t26=t4+t19;
t19=t56*int_v_list002[0];
t48=t66*int_v_list001[0];
t57=t48+t19;
t19=t66*t57;
t48=t19+t26;
t19=t11*t48;
t26=t56*t57;
t63=t33+t26;
t26=t56*int_v_list001[0];
t64=t66*int_v_list000[0];
t65=t64+t26;
int_v_list100[1]=t65;
t26=t66*t65;
t64=t26+t63;
int_v_list200[2]=t64;
t26=t13*t64;
t63=t26+t19;
int_v_list210[8]=t63;
t19=t66*t63;
t26=t19+t21;
int_v_list310[11]=t26;
t19=t56*t38;
t21=t10+t19;
t19=t66*t40;
t63=t19+t21;
t19=t14*t63;
t21=t3*t48;
t72=t21+t19;
t19=t56*t40;
t21=t18+t19;
t19=t66*t43;
t73=t19+t21;
int_v_list110[4]=t73;
t19=t20*t73;
t21=t19+t72;
t19=t3*t42;
t42=t29+t19;
t19=t37+t42;
t29=t56*t47;
t37=t25+t29;
t29=t66*t38;
t42=t29+t37;
t29=t56*t42;
t37=t29+t19;
t19=t66*t63;
t29=t19+t37;
t19=t56*t29;
t29=t19+t21;
t19=t24*t57;
t21=t12*t48;
t37=t21+t19;
t19=t36*t64;
t21=t19+t37;
int_v_list210[7]=t21;
t19=t66*t21;
t21=t19+t29;
int_v_list310[10]=t21;
t19=t56*t53;
t29=t66*t55;
t37=t29+t19;
t19=t14*t37;
t29=t56*t55;
t42=t66*t58;
t63=t42+t29;
int_v_list110[3]=t63;
t29=t20*t63;
t42=t29+t19;
t19=t56*t62;
t29=t66*t53;
t63=t29+t19;
t19=t56*t63;
t29=t59+t19;
t19=t66*t37;
t37=t19+t29;
t19=t56*t37;
t29=t19+t42;
t19=t41*t48;
t37=t51*t64;
t42=t37+t19;
int_v_list210[6]=t42;
t19=t66*t42;
t37=t19+t29;
int_v_list310[9]=t37;
t19=t61*t15;
t29=t28*t17;
t42=t29+t19;
t19=t1*t42;
t29=t61*t17;
t17=t28*t23;
t23=t17+t29;
int_v_list110[2]=t23;
t17=int_v_oo2zeta12*t23;
t29=t17+t19;
t17=t61*t30;
t19=t28*t15;
t15=t19+t17;
t17=t56*t15;
t19=t66*t42;
t30=t19+t17;
t17=t56*t30;
t19=t17+t29;
t17=t56*t42;
t29=t66*t23;
t30=t29+t17;
int_v_list210[5]=t30;
t17=t66*t30;
t29=t17+t19;
int_v_list310[8]=t29;
t17=t61*t38;
t19=t28*t40;
t30=t19+t17;
t17=t1*t30;
t19=t61*int_v_list003[0];
t59=t28*int_v_list002[0];
t63=t59+t19;
t19=t56*t63;
t59=t61*int_v_list002[0];
t72=t28*int_v_list001[0];
t73=t72+t59;
t59=t66*t73;
t72=t59+t19;
t19=t3*t72;
t59=t19+t17;
t17=t61*t40;
t19=t28*t43;
t40=t19+t17;
int_v_list110[1]=t40;
t17=int_v_oo2zeta12*t40;
t19=t17+t59;
t17=t61*t47;
t43=t28*t38;
t38=t43+t17;
t17=t56*t38;
t43=t3*t63;
t47=t43+t17;
t17=t66*t30;
t59=t17+t47;
t17=t56*t59;
t47=t17+t19;
t17=t56*t30;
t19=t3*t73;
t59=t19+t17;
t17=t66*t40;
t19=t17+t59;
int_v_list210[4]=t19;
t17=t66*t19;
t19=t17+t47;
int_v_list310[7]=t19;
t17=t61*t53;
t47=t10+t17;
t10=t28*t55;
t17=t10+t47;
t10=t1*t17;
t47=t61*t55;
t55=t18+t47;
t18=t28*t58;
t47=t18+t55;
int_v_list110[0]=t47;
t18=int_v_oo2zeta12*t47;
t55=t18+t10;
t10=t61*t62;
t18=t25+t10;
t10=t28*t53;
t25=t10+t18;
t10=t56*t25;
t18=t66*t17;
t53=t18+t10;
t10=t56*t53;
t18=t10+t55;
t10=t56*t17;
t53=t66*t47;
t55=t53+t10;
int_v_list210[3]=t55;
t10=t66*t55;
t53=t10+t18;
int_v_list310[6]=t53;
t10=t61*t15;
t15=t6+t10;
t6=t28*t42;
t10=t6+t15;
t6=t56*t10;
t15=t61*t63;
t18=t4+t15;
t4=t28*t73;
t15=t4+t18;
t4=t11*t15;
t11=t61*t73;
t18=t33+t11;
t11=t61*int_v_list001[0];
t33=t28*int_v_list000[0];
t55=t33+t11;
int_v_list100[0]=t55;
t11=t28*t55;
t33=t11+t18;
int_v_list200[0]=t33;
t11=t13*t33;
t13=t11+t4;
int_v_list210[2]=t13;
t4=t66*t13;
t11=t4+t6;
int_v_list310[5]=t11;
t4=t61*t38;
t6=t44+t4;
t4=t28*t30;
t18=t4+t6;
t4=t56*t18;
t6=t3*t15;
t3=t6+t4;
t4=t12*t15;
t12=t36*t33;
t36=t12+t4;
int_v_list210[1]=t36;
t4=t66*t36;
t12=t4+t3;
int_v_list310[4]=t12;
t3=t46+t43;
t4=t52+t3;
t3=t61*t25;
t25=t3+t4;
t3=t28*t17;
t4=t3+t25;
t3=t56*t4;
t25=t24*t73;
t24=t41*t15;
t38=t24+t25;
t24=t51*t33;
t25=t24+t38;
int_v_list210[0]=t25;
t24=t66*t25;
t38=t24+t3;
int_v_list310[3]=t38;
t3=t14*t42;
t24=t20*t23;
t23=t24+t3;
t3=t61*t10;
t10=t3+t23;
t3=t28*t13;
t13=t3+t10;
int_v_list310[2]=t13;
t3=t14*t30;
t10=t20*t40;
t23=t10+t3;
t3=t61*t18;
t10=t3+t23;
t3=t28*t36;
t18=t3+t10;
int_v_list310[1]=t18;
t3=t14*t17;
t10=t6+t3;
t3=t20*t47;
t6=t3+t10;
t3=t61*t4;
t4=t3+t6;
t3=t28*t25;
t6=t3+t4;
int_v_list310[0]=t6;
t3=t14*t9;
t4=t20*t35;
t10=t4+t3;
t3=t2*t8;
t2=t3+t10;
t3=t5*t34;
t4=t3+t2;
double**restrictxx int_v_list30=int_v_list3[0];
double*restrictxx int_v_list300=int_v_list30[0];
int_v_list300[9]=t4;
t2=t56*t8;
t3=t66*t34;
t5=t3+t2;
int_v_list300[8]=t5;
t2=t61*t8;
t3=t28*t34;
t8=t3+t2;
int_v_list300[7]=t8;
t2=t1*t9;
t3=int_v_oo2zeta12*t35;
t10=t3+t2;
t2=t56*t71;
t3=t2+t10;
t2=t56*t9;
t17=t66*t35;
t23=t17+t2;
int_v_list200[4]=t23;
t2=t66*t23;
t17=t2+t3;
int_v_list300[6]=t17;
t2=t56*t31;
t3=t61*t9;
t9=t28*t35;
t23=t9+t3;
int_v_list200[3]=t23;
t3=t66*t23;
t9=t3+t2;
int_v_list300[5]=t9;
t2=t61*t31;
t3=t10+t2;
t2=t28*t23;
t10=t2+t3;
int_v_list300[4]=t10;
t2=t14*t57;
t3=t20*t65;
t23=t3+t2;
t2=t56*t48;
t3=t2+t23;
t2=t66*t64;
t23=t2+t3;
int_v_list300[3]=t23;
t2=t1*t73;
t1=int_v_oo2zeta12*t55;
t3=t1+t2;
t1=t56*t72;
t2=t1+t3;
t1=t56*t73;
t3=t66*t55;
t24=t3+t1;
int_v_list200[1]=t24;
t1=t66*t24;
t3=t1+t2;
int_v_list300[2]=t3;
t1=t56*t15;
t2=t66*t33;
t24=t2+t1;
int_v_list300[1]=t24;
t1=t14*t73;
t2=t20*t55;
t14=t2+t1;
t1=t61*t15;
t2=t1+t14;
t1=t28*t33;
t14=t1+t2;
int_v_list300[0]=t14;
return 1;}
������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i0301AB.cc����������������������������������������������������0000644�0013352�0000144�00000022214�07713556645�020326� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i0301eAB(){
/* the cost is 364 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
t1=int_v_zeta34*int_v_ooze;
t2=int_v_oo2zeta12*t1;
t1=(-1)*t2;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t3=int_v_oo2zeta12*int_v_list001[0];
t4=t3+t2;
t2=int_v_W0-int_v_p120;
double*restrictxx int_v_list003=int_v_list00[3];
t3=t2*int_v_list003[0];
t5=t2*t3;
t6=t5+t4;
t5=0.5*int_v_ooze;
t7=t5*t6;
t8=t5*int_v_list002[0];
t9=int_v_W0-int_v_p340;
t10=t9*int_v_list003[0];
t11=int_v_p340-int_v_r30;
t12=t11*int_v_list002[0];
t13=t12+t10;
t10=t2*t13;
t12=t10+t8;
t10=2*int_v_ooze;
t14=int_v_zeta34*t10;
t10=int_v_oo2zeta12*t14;
t14=(-1)*t10;
t10=t14*t12;
t15=t10+t7;
t10=t5*int_v_list001[0];
t16=t9*int_v_list002[0];
t17=t11*int_v_list001[0];
t18=t17+t16;
t16=t2*t18;
t17=t16+t10;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list11=int_v_list1[1];
double*restrictxx int_v_list110=int_v_list11[0];
int_v_list110[8]=t17;
t16=int_v_oo2zeta12*2;
t19=t16*t17;
t20=t19+t15;
t15=t5*t3;
t19=t1*t13;
t21=t19+t15;
t22=int_v_oo2zeta12*t18;
t23=t22+t21;
t21=t5*int_v_list003[0];
double*restrictxx int_v_list004=int_v_list00[4];
t24=t9*int_v_list004[0];
t25=t11*int_v_list003[0];
t26=t25+t24;
t24=t2*t26;
t25=t24+t21;
t24=t2*t25;
t27=t24+t23;
t23=t2*t27;
t24=t23+t20;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list31=int_v_list3[1];
double*restrictxx int_v_list310=int_v_list31[0];
int_v_list310[29]=t24;
t20=int_v_W2-int_v_p342;
t23=t20*int_v_list003[0];
t28=int_v_p342-int_v_r32;
t29=t28*int_v_list002[0];
t30=t29+t23;
t23=t2*t30;
t29=t14*t23;
t31=t20*int_v_list002[0];
t32=t28*int_v_list001[0];
t33=t32+t31;
t31=t2*t33;
int_v_list110[7]=t31;
t32=t16*t31;
t34=t32+t29;
t29=t1*t30;
t32=int_v_oo2zeta12*t33;
t35=t32+t29;
t36=t20*int_v_list004[0];
t37=t28*int_v_list003[0];
t38=t37+t36;
t36=t2*t38;
t37=t2*t36;
t39=t37+t35;
t37=t2*t39;
t40=t37+t34;
int_v_list310[28]=t40;
t34=int_v_W1-int_v_p341;
t37=t34*int_v_list003[0];
t41=int_v_p341-int_v_r31;
t42=t41*int_v_list002[0];
t43=t42+t37;
t37=t2*t43;
t42=t14*t37;
t44=t34*int_v_list002[0];
t45=t41*int_v_list001[0];
t46=t45+t44;
t44=t2*t46;
int_v_list110[6]=t44;
t45=t16*t44;
t47=t45+t42;
t42=t1*t43;
t45=int_v_oo2zeta12*t46;
t48=t45+t42;
t49=t34*int_v_list004[0];
t50=t41*int_v_list003[0];
t51=t50+t49;
t49=t2*t51;
t50=t2*t49;
t52=t50+t48;
t50=t2*t52;
t53=t50+t47;
int_v_list310[27]=t53;
t47=int_v_W2-int_v_p122;
t50=t47*t27;
int_v_list310[26]=t50;
t54=t47*t39;
t55=t7+t54;
int_v_list310[25]=t55;
t54=t47*t52;
int_v_list310[24]=t54;
t56=int_v_W1-int_v_p121;
t57=t27*t56;
int_v_list310[23]=t57;
t27=t56*t39;
int_v_list310[22]=t27;
t39=t56*t52;
t52=t7+t39;
int_v_list310[21]=t52;
t7=t1*t12;
t39=int_v_oo2zeta12*t17;
t17=t39+t7;
t7=t47*t25;
t39=t47*t7;
t7=t39+t17;
int_v_list310[20]=t7;
t39=t47*t3;
t58=t5*t39;
t59=t1*t23;
t60=t59+t58;
t58=int_v_oo2zeta12*t31;
t31=t58+t60;
t60=t47*t36;
t61=t15+t60;
t60=t47*t61;
t61=t60+t31;
int_v_list310[19]=t61;
t31=t1*t37;
t60=int_v_oo2zeta12*t44;
t44=t60+t31;
t62=t47*t49;
t63=t47*t62;
t62=t63+t44;
int_v_list310[18]=t62;
t44=t56*t25;
t25=t47*t44;
int_v_list310[17]=t25;
t63=t56*t3;
t3=t5*t63;
t64=t56*t36;
t36=t47*t64;
t65=t36+t3;
int_v_list310[16]=t65;
t36=t56*t49;
t49=t15+t36;
t15=t47*t49;
int_v_list310[15]=t15;
t36=t56*t44;
t44=t17+t36;
int_v_list310[14]=t44;
t17=t58+t59;
t36=t56*t64;
t58=t36+t17;
int_v_list310[13]=t58;
t17=t31+t3;
t3=t60+t17;
t17=t56*t49;
t31=t17+t3;
int_v_list310[12]=t31;
t3=t47*t13;
t17=t14*t3;
t36=t47*t18;
int_v_list110[5]=t36;
t49=t16*t36;
t36=t49+t17;
t17=t22+t19;
t19=t47*t26;
t22=t47*t19;
t19=t22+t17;
t22=t47*t19;
t19=t22+t36;
int_v_list310[11]=t19;
t22=t47*t30;
t36=t8+t22;
t22=t14*t36;
t49=t47*int_v_list003[0];
t59=t47*t49;
t60=t4+t59;
t59=t5*t60;
t64=t59+t22;
t22=t47*t33;
t59=t10+t22;
int_v_list110[4]=t59;
t22=t16*t59;
t59=t22+t64;
t22=t5*t49;
t49=t29+t22;
t22=t32+t49;
t29=t47*t38;
t32=t21+t29;
t29=t47*t32;
t32=t29+t22;
t22=t47*t32;
t29=t22+t59;
int_v_list310[10]=t29;
t22=t47*t43;
t32=t14*t22;
t49=t47*t46;
int_v_list110[3]=t49;
t59=t16*t49;
t49=t59+t32;
t32=t47*t51;
t59=t47*t32;
t32=t48+t59;
t48=t47*t32;
t32=t48+t49;
int_v_list310[9]=t32;
t48=t56*t13;
t13=t1*t48;
t49=t56*t18;
int_v_list110[2]=t49;
t59=int_v_oo2zeta12*t49;
t64=t59+t13;
t13=t56*t26;
t26=t47*t13;
t59=t47*t26;
t26=t59+t64;
int_v_list310[8]=t26;
t59=t56*t30;
t30=t1*t59;
t64=t56*int_v_list003[0];
t66=t47*t64;
t67=t5*t66;
t68=t67+t30;
t30=t56*t33;
int_v_list110[1]=t30;
t67=int_v_oo2zeta12*t30;
t69=t67+t68;
t67=t56*t38;
t38=t47*t67;
t68=t5*t64;
t70=t68+t38;
t38=t47*t70;
t70=t38+t69;
int_v_list310[7]=t70;
t38=t56*t43;
t43=t8+t38;
t8=t1*t43;
t38=t56*t46;
t69=t10+t38;
int_v_list110[0]=t69;
t10=int_v_oo2zeta12*t69;
t38=t10+t8;
t8=t56*t51;
t10=t21+t8;
t8=t47*t10;
t21=t47*t8;
t8=t21+t38;
int_v_list310[6]=t8;
t21=t56*t13;
t13=t17+t21;
t17=t47*t13;
int_v_list310[5]=t17;
t21=t56*t67;
t38=t35+t21;
t21=t47*t38;
t35=t56*t64;
t51=t4+t35;
t4=t5*t51;
t35=t4+t21;
int_v_list310[4]=t35;
t21=t42+t68;
t42=t45+t21;
t21=t56*t10;
t10=t21+t42;
t21=t47*t10;
int_v_list310[3]=t21;
t42=t14*t48;
t45=t16*t49;
t49=t45+t42;
t42=t56*t13;
t13=t42+t49;
int_v_list310[2]=t13;
t42=t14*t59;
t45=t16*t30;
t30=t45+t42;
t42=t56*t38;
t38=t42+t30;
int_v_list310[1]=t38;
t30=t14*t43;
t42=t4+t30;
t4=t16*t69;
t30=t4+t42;
t4=t56*t10;
t10=t4+t30;
int_v_list310[0]=t10;
t4=t2*int_v_list002[0];
t30=t14*t4;
t42=t2*int_v_list001[0];
double**restrictxx int_v_list10=int_v_list1[0];
double*restrictxx int_v_list100=int_v_list10[0];
int_v_list100[2]=t42;
t45=t16*t42;
t49=t45+t30;
t30=t2*t6;
t45=t30+t49;
double**restrictxx int_v_list30=int_v_list3[0];
double*restrictxx int_v_list300=int_v_list30[0];
int_v_list300[9]=t45;
t30=t47*t6;
int_v_list300[8]=t30;
t49=t56*t6;
int_v_list300[7]=t49;
t6=t1*t4;
t64=int_v_oo2zeta12*t42;
t42=t64+t6;
t6=t47*t39;
t39=t6+t42;
int_v_list300[6]=t39;
t6=t47*t63;
int_v_list300[5]=t6;
t64=t56*t63;
t63=t42+t64;
int_v_list300[4]=t63;
t42=t47*int_v_list002[0];
t64=t14*t42;
t67=t47*int_v_list001[0];
int_v_list100[1]=t67;
t68=t16*t67;
t67=t68+t64;
t64=t47*t60;
t60=t64+t67;
int_v_list300[3]=t60;
t64=t56*int_v_list002[0];
t67=t1*t64;
t68=t56*int_v_list001[0];
int_v_list100[0]=t68;
t69=int_v_oo2zeta12*t68;
t71=t69+t67;
t67=t47*t66;
t66=t67+t71;
int_v_list300[2]=t66;
t67=t47*t51;
int_v_list300[1]=t67;
t69=t14*t64;
t14=t16*t68;
t16=t14+t69;
t14=t56*t51;
t51=t14+t16;
int_v_list300[0]=t51;
t14=t5*t4;
t16=t1*t18;
t18=t16+t14;
t68=t9*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t9=t11*int_v_list000[0];
t11=t9+t68;
double**restrictxx int_v_list01=int_v_list0[1];
double*restrictxx int_v_list010=int_v_list01[0];
int_v_list010[2]=t11;
t9=int_v_oo2zeta12*t11;
t11=t9+t18;
t18=t2*t12;
t68=t18+t11;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t68;
t11=t1*t33;
t18=t20*int_v_list001[0];
t20=t28*int_v_list000[0];
t28=t20+t18;
int_v_list010[1]=t28;
t18=int_v_oo2zeta12*t28;
t20=t18+t11;
t28=t2*t23;
t33=t28+t20;
int_v_list210[16]=t33;
t28=t1*t46;
t46=t34*int_v_list001[0];
t34=t41*int_v_list000[0];
t41=t34+t46;
int_v_list010[0]=t41;
t34=int_v_oo2zeta12*t41;
t41=t34+t28;
t46=t2*t37;
t69=t46+t41;
int_v_list210[15]=t69;
t46=t47*t12;
int_v_list210[14]=t46;
t71=t47*t23;
t72=t14+t71;
int_v_list210[13]=t72;
t71=t47*t37;
int_v_list210[12]=t71;
t73=t56*t12;
int_v_list210[11]=t73;
t12=t56*t23;
int_v_list210[10]=t12;
t23=t56*t37;
t37=t14+t23;
int_v_list210[9]=t37;
t14=t9+t16;
t9=t47*t3;
t3=t9+t14;
int_v_list210[8]=t3;
t9=t5*t42;
t16=t11+t9;
t9=t18+t16;
t11=t47*t36;
t16=t11+t9;
int_v_list210[7]=t16;
t9=t47*t22;
t11=t41+t9;
int_v_list210[6]=t11;
t9=t47*t48;
int_v_list210[5]=t9;
t18=t47*t59;
t22=t5*t64;
t5=t22+t18;
int_v_list210[4]=t5;
t18=t47*t43;
int_v_list210[3]=t18;
t23=t56*t48;
t36=t14+t23;
int_v_list210[2]=t36;
t14=t56*t59;
t23=t20+t14;
int_v_list210[1]=t23;
t14=t28+t22;
t20=t34+t14;
t14=t56*t43;
t22=t14+t20;
int_v_list210[0]=t22;
t14=t1*int_v_list001[0];
t1=int_v_oo2zeta12*int_v_list000[0];
t20=t1+t14;
t1=t2*t4;
t2=t1+t20;
double**restrictxx int_v_list20=int_v_list2[0];
double*restrictxx int_v_list200=int_v_list20[0];
int_v_list200[5]=t2;
t1=t47*t4;
int_v_list200[4]=t1;
t14=t56*t4;
int_v_list200[3]=t14;
t4=t47*t42;
t28=t20+t4;
int_v_list200[2]=t28;
t4=t47*t64;
int_v_list200[1]=t4;
t34=t56*t64;
t41=t20+t34;
int_v_list200[0]=t41;
return 1;}
������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i0302.cc������������������������������������������������������0000644�0013352�0000144�00000074542�07713556645�020137� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i0302(){
/* the cost is 1593 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
double t125;
double t126;
double t127;
double t128;
double t129;
double t130;
double t131;
double t132;
double t133;
double t134;
double t135;
double t136;
double t137;
double t138;
double t139;
double t140;
double t141;
double t142;
double t143;
double t144;
double t145;
double t146;
double t147;
double t148;
double t149;
double t150;
double t151;
double t152;
double t153;
double t154;
double t155;
double t156;
double t157;
double t158;
double t159;
double t160;
double t161;
double t162;
double t163;
double t164;
double t165;
double t166;
double t167;
double t168;
double t169;
double t170;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=int_v_p120-int_v_r10;
double*restrictxx int_v_list002=int_v_list00[2];
t4=t3*int_v_list002[0];
t5=t4+t2;
t2=0.5*int_v_ooze;
t4=t2*t5;
t6=int_v_W0-int_v_p340;
t7=t6*int_v_list003[0];
t8=int_v_p340-int_v_r30;
t9=t8*int_v_list002[0];
t10=t9+t7;
t7=int_v_zeta34*int_v_ooze;
t9=int_v_oo2zeta12*t7;
t7=(-1)*t9;
t9=t7*t10;
t11=t9+t4;
t12=t6*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t13=t8*int_v_list001[0];
t14=t13+t12;
t12=int_v_oo2zeta12*t14;
t13=t12+t11;
t11=t2*int_v_list003[0];
double*restrictxx int_v_list004=int_v_list00[4];
t15=t6*int_v_list004[0];
t16=t8*int_v_list003[0];
t17=t16+t15;
t15=t1*t17;
t16=t15+t11;
t15=t3*t10;
t18=t15+t16;
t15=t1*t18;
t16=t15+t13;
t13=t2*int_v_list002[0];
t15=t1*t10;
t19=t15+t13;
t15=t3*t14;
t20=t15+t19;
t15=t3*t20;
t19=t15+t16;
t15=int_v_ooze*2;
t16=0.5*t15;
t21=t16*t19;
t22=t16*t10;
t23=int_v_zeta12*int_v_ooze;
t24=int_v_oo2zeta34*t23;
t23=t24*(-1);
t24=t23*int_v_list003[0];
t25=int_v_oo2zeta34*int_v_list002[0];
t26=t25+t24;
t24=t6*t17;
t25=t24+t26;
t24=t8*t10;
t27=t24+t25;
t24=t1*t27;
t25=t24+t22;
t22=t23*int_v_list002[0];
t24=int_v_oo2zeta34*int_v_list001[0];
t28=t24+t22;
t22=t6*t10;
t24=t22+t28;
t22=t8*t14;
t29=t22+t24;
t22=t3*t29;
t24=t22+t25;
t22=int_v_zeta34*t15;
t15=int_v_oo2zeta12*t22;
t22=(-1)*t15;
t15=t22*t24;
t25=t15+t21;
t15=t16*t14;
t21=t1*t29;
t30=t21+t15;
t15=t23*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t21=int_v_oo2zeta34*int_v_list000[0];
t31=t21+t15;
t15=t6*t14;
t21=t15+t31;
t15=t6*int_v_list001[0];
t32=t8*int_v_list000[0];
t33=t32+t15;
double**restrictxx int_v_list01=int_v_list0[1];
double*restrictxx int_v_list010=int_v_list01[0];
int_v_list010[2]=t33;
t15=t8*t33;
t32=t15+t21;
double**restrictxx int_v_list02=int_v_list0[2];
double*restrictxx int_v_list020=int_v_list02[0];
int_v_list020[5]=t32;
t15=t3*t32;
t21=t15+t30;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list12=int_v_list1[2];
double*restrictxx int_v_list120=int_v_list12[0];
int_v_list120[17]=t21;
t15=int_v_oo2zeta12*2;
t30=t15*t21;
t34=t30+t25;
t25=t16*t18;
t30=t7*t27;
t35=t30+t25;
t25=int_v_oo2zeta12*t29;
t36=t25+t35;
t35=t16*t17;
t37=t23*int_v_list004[0];
t23=int_v_oo2zeta34*int_v_list003[0];
t38=t23+t37;
double*restrictxx int_v_list005=int_v_list00[5];
t23=t6*int_v_list005[0];
t37=t8*int_v_list004[0];
t39=t37+t23;
t23=t6*t39;
t37=t23+t38;
t23=t8*t17;
t40=t23+t37;
t23=t1*t40;
t37=t23+t35;
t23=t3*t27;
t35=t23+t37;
t23=t1*t35;
t37=t23+t36;
t23=t3*t24;
t36=t23+t37;
t23=t1*t36;
t37=t23+t34;
t23=t16*t20;
t34=t7*t29;
t41=t34+t23;
t23=int_v_oo2zeta12*t32;
t42=t23+t41;
t41=t1*t24;
t43=t41+t42;
t41=t3*t21;
t42=t41+t43;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list22=int_v_list2[2];
double*restrictxx int_v_list220=int_v_list22[0];
int_v_list220[35]=t42;
t41=t3*t42;
t43=t41+t37;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list32=int_v_list3[2];
double*restrictxx int_v_list320=int_v_list32[0];
int_v_list320[59]=t43;
t37=int_v_W2-int_v_p342;
t41=t37*int_v_list003[0];
t44=int_v_p342-int_v_r32;
t45=t44*int_v_list002[0];
t46=t45+t41;
t41=t7*t46;
t45=t37*int_v_list002[0];
t47=t44*int_v_list001[0];
t48=t47+t45;
t45=int_v_oo2zeta12*t48;
t47=t45+t41;
t49=t37*int_v_list004[0];
t50=t44*int_v_list003[0];
t51=t50+t49;
t49=t1*t51;
t50=t3*t46;
t52=t50+t49;
t49=t1*t52;
t50=t49+t47;
t49=t1*t46;
t53=t3*t48;
t54=t53+t49;
t49=t3*t54;
t53=t49+t50;
t49=t2*t53;
t50=t37*t18;
t55=t44*t20;
t56=t55+t50;
t50=t22*t56;
t55=t50+t49;
t50=t37*t20;
t57=t2*int_v_list001[0];
t58=t1*t14;
t59=t58+t57;
t58=t3*t33;
t60=t58+t59;
double**restrictxx int_v_list11=int_v_list1[1];
double*restrictxx int_v_list110=int_v_list11[0];
int_v_list110[8]=t60;
t58=t44*t60;
t59=t58+t50;
int_v_list120[16]=t59;
t50=t15*t59;
t58=t50+t55;
t50=t2*t52;
t55=t37*t17;
t61=t44*t10;
t62=t61+t55;
t55=t7*t62;
t61=t55+t50;
t63=t37*t10;
t64=t44*t14;
t65=t64+t63;
t63=int_v_oo2zeta12*t65;
t64=t63+t61;
t61=t2*t51;
t66=t37*t39;
t67=t44*t17;
t68=t67+t66;
t66=t1*t68;
t67=t66+t61;
t66=t3*t62;
t69=t66+t67;
t66=t1*t69;
t67=t66+t64;
t64=t3*t56;
t66=t64+t67;
t64=t1*t66;
t67=t64+t58;
t58=t37*t19;
t64=t1*int_v_list002[0];
t70=t3*int_v_list001[0];
t71=t70+t64;
t64=t16*t71;
t70=t7*int_v_list002[0];
t72=int_v_oo2zeta12*int_v_list001[0];
t73=t72+t70;
t70=t1*t5;
t72=t70+t73;
t70=t3*t71;
t74=t70+t72;
t70=t6*t74;
t72=t70+t64;
t64=t7*int_v_list001[0];
t70=int_v_oo2zeta12*int_v_list000[0];
t75=t70+t64;
t64=t1*t71;
t70=t64+t75;
t64=t1*int_v_list001[0];
t76=t3*int_v_list000[0];
t77=t76+t64;
double**restrictxx int_v_list10=int_v_list1[0];
double*restrictxx int_v_list100=int_v_list10[0];
int_v_list100[2]=t77;
t64=t3*t77;
t76=t64+t70;
double**restrictxx int_v_list20=int_v_list2[0];
double*restrictxx int_v_list200=int_v_list20[0];
int_v_list200[5]=t76;
t64=t8*t76;
t70=t64+t72;
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t70;
t64=t44*t70;
t72=t64+t58;
int_v_list220[34]=t72;
t58=t3*t72;
t64=t58+t67;
int_v_list320[58]=t64;
t58=int_v_W1-int_v_p341;
t67=t58*int_v_list003[0];
t78=int_v_p341-int_v_r31;
t79=t78*int_v_list002[0];
t80=t79+t67;
t67=t7*t80;
t79=t58*int_v_list002[0];
t81=t78*int_v_list001[0];
t82=t81+t79;
t79=int_v_oo2zeta12*t82;
t81=t79+t67;
t83=t58*int_v_list004[0];
t84=t78*int_v_list003[0];
t85=t84+t83;
t83=t1*t85;
t84=t3*t80;
t86=t84+t83;
t83=t1*t86;
t84=t83+t81;
t83=t1*t80;
t87=t3*t82;
t88=t87+t83;
t83=t3*t88;
t87=t83+t84;
t83=t2*t87;
t84=t58*t18;
t89=t78*t20;
t90=t89+t84;
t84=t22*t90;
t89=t84+t83;
t84=t58*t20;
t91=t78*t60;
t92=t91+t84;
int_v_list120[15]=t92;
t84=t15*t92;
t91=t84+t89;
t84=t2*t86;
t89=t58*t17;
t93=t78*t10;
t94=t93+t89;
t89=t7*t94;
t93=t89+t84;
t95=t58*t10;
t96=t78*t14;
t97=t96+t95;
t95=int_v_oo2zeta12*t97;
t96=t95+t93;
t93=t2*t85;
t98=t58*t39;
t99=t78*t17;
t100=t99+t98;
t98=t1*t100;
t99=t98+t93;
t93=t3*t94;
t98=t93+t99;
t93=t1*t98;
t99=t93+t96;
t93=t3*t90;
t96=t93+t99;
t93=t1*t96;
t99=t93+t91;
t91=t58*t19;
t93=t78*t70;
t101=t93+t91;
int_v_list220[33]=t101;
t91=t3*t101;
t93=t91+t99;
int_v_list320[57]=t93;
t91=t37*t51;
t99=t26+t91;
t91=t44*t46;
t102=t91+t99;
t91=t1*t102;
t99=t37*t46;
t103=t28+t99;
t99=t44*t48;
t104=t99+t103;
t99=t3*t104;
t103=t99+t91;
t91=t22*t103;
t99=t1*t104;
t105=t37*t48;
t106=t31+t105;
t105=t37*int_v_list001[0];
t107=t44*int_v_list000[0];
t108=t107+t105;
int_v_list010[1]=t108;
t105=t44*t108;
t107=t105+t106;
int_v_list020[2]=t107;
t105=t3*t107;
t106=t105+t99;
int_v_list120[14]=t106;
t99=t15*t106;
t105=t99+t91;
t91=t7*t102;
t99=int_v_oo2zeta12*t104;
t109=t99+t91;
t110=t37*int_v_list005[0];
t111=t44*int_v_list004[0];
t112=t111+t110;
t110=t37*t112;
t111=t38+t110;
t110=t44*t51;
t112=t110+t111;
t110=t1*t112;
t111=t3*t102;
t113=t111+t110;
t110=t1*t113;
t111=t110+t109;
t110=t3*t103;
t114=t110+t111;
t110=t1*t114;
t111=t110+t105;
t105=t7*t104;
t110=int_v_oo2zeta12*t107;
t115=t110+t105;
t116=t1*t103;
t117=t116+t115;
t116=t3*t106;
t118=t116+t117;
int_v_list220[32]=t118;
t116=t3*t118;
t117=t116+t111;
int_v_list320[56]=t117;
t111=t37*t85;
t116=t44*t80;
t119=t116+t111;
t111=t1*t119;
t116=t37*t80;
t120=t44*t82;
t121=t120+t116;
t116=t3*t121;
t120=t116+t111;
t111=t22*t120;
t116=t1*t121;
t122=t37*t82;
t123=t58*int_v_list001[0];
t124=t78*int_v_list000[0];
t125=t124+t123;
int_v_list010[0]=t125;
t123=t44*t125;
t124=t123+t122;
int_v_list020[1]=t124;
t122=t3*t124;
t123=t122+t116;
int_v_list120[13]=t123;
t116=t15*t123;
t122=t116+t111;
t111=t7*t119;
t116=int_v_oo2zeta12*t121;
t126=t116+t111;
t127=t58*int_v_list005[0];
t128=t78*int_v_list004[0];
t129=t128+t127;
t127=t37*t129;
t128=t44*t85;
t130=t128+t127;
t127=t1*t130;
t128=t3*t119;
t131=t128+t127;
t127=t1*t131;
t128=t127+t126;
t126=t3*t120;
t127=t126+t128;
t126=t1*t127;
t128=t126+t122;
t122=t37*t87;
t126=t58*t74;
t132=t78*t76;
t133=t132+t126;
int_v_list210[15]=t133;
t126=t44*t133;
t132=t126+t122;
int_v_list220[31]=t132;
t122=t3*t132;
t126=t122+t128;
int_v_list320[55]=t126;
t122=t58*t85;
t128=t26+t122;
t26=t78*t80;
t122=t26+t128;
t26=t1*t122;
t128=t58*t80;
t134=t28+t128;
t28=t78*t82;
t128=t28+t134;
t28=t3*t128;
t134=t28+t26;
t26=t22*t134;
t28=t1*t128;
t135=t58*t82;
t136=t31+t135;
t31=t78*t125;
t135=t31+t136;
int_v_list020[0]=t135;
t31=t3*t135;
t136=t31+t28;
int_v_list120[12]=t136;
t28=t15*t136;
t31=t28+t26;
t26=t7*t122;
t28=int_v_oo2zeta12*t128;
t137=t28+t26;
t138=t58*t129;
t139=t38+t138;
t38=t78*t85;
t138=t38+t139;
t38=t1*t138;
t139=t3*t122;
t140=t139+t38;
t38=t1*t140;
t139=t38+t137;
t38=t3*t134;
t141=t38+t139;
t38=t1*t141;
t139=t38+t31;
t31=t7*t128;
t38=int_v_oo2zeta12*t135;
t142=t38+t31;
t143=t1*t134;
t144=t143+t142;
t143=t3*t136;
t145=t143+t144;
int_v_list220[30]=t145;
t143=t3*t145;
t144=t143+t139;
int_v_list320[54]=t144;
t139=int_v_W2-int_v_p122;
t143=t139*t36;
t146=int_v_p122-int_v_r12;
t147=t146*t42;
t148=t147+t143;
int_v_list320[53]=t148;
t143=t2*t19;
t147=t139*t66;
t149=t147+t143;
t147=t146*t72;
t150=t147+t149;
int_v_list320[52]=t150;
t147=t139*t96;
t149=t146*t101;
t151=t149+t147;
int_v_list320[51]=t151;
t147=t16*t53;
t149=t139*t114;
t152=t149+t147;
t147=t146*t118;
t149=t147+t152;
int_v_list320[50]=t149;
t147=t139*t127;
t152=t83+t147;
t83=t146*t132;
t147=t83+t152;
int_v_list320[49]=t147;
t83=t139*t141;
t152=t146*t145;
t153=t152+t83;
int_v_list320[48]=t153;
t83=int_v_W1-int_v_p121;
t152=t36*t83;
t36=int_v_p121-int_v_r11;
t154=t36*t42;
t42=t154+t152;
int_v_list320[47]=t42;
t152=t83*t66;
t66=t36*t72;
t72=t66+t152;
int_v_list320[46]=t72;
t66=t83*t96;
t96=t143+t66;
t66=t36*t101;
t101=t66+t96;
int_v_list320[45]=t101;
t66=t83*t114;
t96=t36*t118;
t114=t96+t66;
int_v_list320[44]=t114;
t66=t83*t127;
t96=t49+t66;
t49=t36*t132;
t66=t49+t96;
int_v_list320[43]=t66;
t49=t16*t87;
t96=t83*t141;
t118=t96+t49;
t49=t36*t145;
t96=t49+t118;
int_v_list320[42]=t96;
t49=t7*t24;
t118=int_v_oo2zeta12*t21;
t127=t118+t49;
t49=t139*t35;
t118=t146*t24;
t132=t118+t49;
t49=t139*t132;
t118=t49+t127;
t49=t139*t24;
t132=t146*t21;
t141=t132+t49;
int_v_list220[29]=t141;
t49=t146*t141;
t132=t49+t118;
int_v_list320[41]=t132;
t49=t139*t18;
t118=t146*t20;
t141=t118+t49;
t49=t2*t141;
t118=t7*t56;
t143=t118+t49;
t49=int_v_oo2zeta12*t59;
t145=t49+t143;
t143=t2*t18;
t152=t139*t69;
t154=t152+t143;
t152=t146*t56;
t155=t152+t154;
t152=t139*t155;
t154=t152+t145;
t145=t2*t20;
t152=t139*t56;
t155=t152+t145;
t152=t146*t59;
t156=t152+t155;
int_v_list220[28]=t156;
t152=t146*t156;
t155=t152+t154;
int_v_list320[40]=t155;
t152=t7*t90;
t154=int_v_oo2zeta12*t92;
t156=t154+t152;
t157=t139*t98;
t158=t146*t90;
t159=t158+t157;
t157=t139*t159;
t158=t157+t156;
t156=t139*t90;
t157=t146*t92;
t159=t157+t156;
int_v_list220[27]=t159;
t156=t146*t159;
t157=t156+t158;
int_v_list320[39]=t157;
t156=t139*t52;
t158=t4+t156;
t156=t146*t54;
t159=t156+t158;
t156=t16*t159;
t158=t7*t103;
t160=t158+t156;
t156=int_v_oo2zeta12*t106;
t161=t156+t160;
t160=t16*t52;
t162=t139*t113;
t163=t162+t160;
t160=t146*t103;
t162=t160+t163;
t160=t139*t162;
t162=t160+t161;
t160=t16*t54;
t161=t139*t103;
t163=t161+t160;
t160=t146*t106;
t161=t160+t163;
int_v_list220[26]=t161;
t160=t146*t161;
t161=t160+t162;
int_v_list320[38]=t161;
t160=t139*t86;
t162=t146*t88;
t163=t162+t160;
t160=t2*t163;
t162=t7*t120;
t164=t162+t160;
t160=int_v_oo2zeta12*t123;
t165=t160+t164;
t164=t139*t131;
t166=t84+t164;
t84=t146*t120;
t164=t84+t166;
t84=t139*t164;
t164=t84+t165;
t84=t139*t120;
t165=t2*t88;
t166=t165+t84;
t84=t146*t123;
t123=t84+t166;
int_v_list220[25]=t123;
t84=t146*t123;
t123=t84+t164;
int_v_list320[37]=t123;
t84=t7*t134;
t164=int_v_oo2zeta12*t136;
t165=t164+t84;
t166=t139*t140;
t167=t146*t134;
t168=t167+t166;
t166=t139*t168;
t167=t166+t165;
t165=t139*t134;
t166=t146*t136;
t168=t166+t165;
int_v_list220[24]=t168;
t165=t146*t168;
t166=t165+t167;
int_v_list320[36]=t166;
t165=t83*t35;
t35=t36*t24;
t167=t35+t165;
t35=t139*t167;
t165=t83*t24;
t24=t36*t21;
t21=t24+t165;
int_v_list220[23]=t21;
t24=t146*t21;
t165=t24+t35;
int_v_list320[35]=t165;
t24=t83*t18;
t18=t36*t20;
t35=t18+t24;
t18=t2*t35;
t24=t83*t69;
t69=t36*t56;
t168=t69+t24;
t24=t139*t168;
t69=t24+t18;
t24=t83*t56;
t56=t36*t59;
t59=t56+t24;
int_v_list220[22]=t59;
t24=t146*t59;
t56=t24+t69;
int_v_list320[34]=t56;
t24=t83*t98;
t69=t143+t24;
t24=t36*t90;
t98=t24+t69;
t24=t139*t98;
t69=t83*t90;
t90=t145+t69;
t69=t36*t92;
t92=t69+t90;
int_v_list220[21]=t92;
t69=t146*t92;
t90=t69+t24;
int_v_list320[33]=t90;
t24=t83*t52;
t52=t36*t54;
t69=t52+t24;
t24=t16*t69;
t52=t83*t113;
t113=t36*t103;
t143=t113+t52;
t52=t139*t143;
t113=t52+t24;
t24=t83*t103;
t52=t36*t106;
t103=t52+t24;
int_v_list220[20]=t103;
t24=t146*t103;
t52=t24+t113;
int_v_list320[32]=t52;
t24=t83*t86;
t106=t4+t24;
t4=t36*t88;
t24=t4+t106;
t4=t2*t24;
t106=t83*t131;
t113=t50+t106;
t50=t36*t120;
t106=t50+t113;
t50=t139*t106;
t113=t50+t4;
t4=t37*t24;
t50=t83*t88;
t120=t2*t71;
t131=t120+t50;
t50=t1*t82;
t145=t3*t125;
t169=t145+t50;
int_v_list110[6]=t169;
t50=t36*t169;
t145=t50+t131;
int_v_list210[9]=t145;
t50=t44*t145;
t131=t50+t4;
int_v_list220[19]=t131;
t4=t146*t131;
t50=t4+t113;
int_v_list320[31]=t50;
t4=t16*t86;
t86=t83*t140;
t113=t86+t4;
t4=t36*t134;
t86=t4+t113;
t4=t139*t86;
t113=t16*t88;
t140=t83*t134;
t134=t140+t113;
t113=t36*t136;
t136=t113+t134;
int_v_list220[18]=t136;
t113=t146*t136;
t134=t113+t4;
int_v_list320[30]=t134;
t4=t83*t167;
t113=t127+t4;
t4=t36*t21;
t21=t4+t113;
int_v_list320[29]=t21;
t4=t49+t118;
t49=t83*t168;
t113=t49+t4;
t4=t36*t59;
t49=t4+t113;
int_v_list320[28]=t49;
t4=t152+t18;
t18=t154+t4;
t4=t83*t98;
t59=t4+t18;
t4=t36*t92;
t18=t4+t59;
int_v_list320[27]=t18;
t4=t156+t158;
t59=t83*t143;
t92=t59+t4;
t4=t36*t103;
t59=t4+t92;
int_v_list320[26]=t59;
t4=t2*t69;
t92=t162+t4;
t4=t160+t92;
t92=t83*t106;
t98=t92+t4;
t4=t36*t131;
t92=t4+t98;
int_v_list320[25]=t92;
t4=t16*t24;
t98=t84+t4;
t4=t164+t98;
t84=t83*t86;
t86=t84+t4;
t4=t36*t136;
t84=t4+t86;
int_v_list320[24]=t84;
t4=t139*t27;
t86=t146*t29;
t98=t86+t4;
t4=t22*t98;
t86=t139*t29;
t103=t146*t32;
t106=t103+t86;
int_v_list120[11]=t106;
t86=t15*t106;
t103=t86+t4;
t4=t25+t30;
t25=t139*t40;
t30=t146*t27;
t86=t30+t25;
t25=t139*t86;
t30=t25+t4;
t25=t146*t98;
t86=t25+t30;
t25=t139*t86;
t30=t25+t103;
t25=t23+t34;
t23=t139*t98;
t34=t23+t25;
t23=t146*t106;
t86=t23+t34;
int_v_list220[17]=t86;
t23=t146*t86;
t34=t23+t30;
int_v_list320[23]=t34;
t23=t12+t9;
t9=t139*t17;
t12=t146*t10;
t30=t12+t9;
t9=t139*t30;
t12=t9+t23;
t9=t139*t10;
t86=t146*t14;
t98=t86+t9;
t9=t146*t98;
t86=t9+t12;
t9=3*int_v_ooze;
t12=t9*0.5;
t9=t12*t86;
t103=t22*t30;
t106=t15*t98;
t113=t106+t103;
t103=t7*t17;
t106=int_v_oo2zeta12*t10;
t118=t106+t103;
t103=t139*t39;
t39=t146*t17;
t106=t39+t103;
t39=t139*t106;
t103=t39+t118;
t39=t146*t30;
t30=t39+t103;
t39=t139*t30;
t30=t39+t113;
t39=t146*t86;
t103=t39+t30;
t30=t37*t103;
t39=t30+t9;
t9=t22*t98;
t30=t139*t14;
t106=t146*t33;
t113=t106+t30;
int_v_list110[5]=t113;
t30=t15*t113;
t106=t30+t9;
t9=t139*t86;
t30=t9+t106;
t9=t139*int_v_list003[0];
t106=t146*int_v_list002[0];
t113=t106+t9;
t9=t139*t113;
t106=t73+t9;
t9=t139*int_v_list002[0];
t118=t146*int_v_list001[0];
t127=t118+t9;
t9=t146*t127;
t118=t9+t106;
t9=t6*t118;
t106=t139*t127;
t131=t75+t106;
t106=t139*int_v_list001[0];
t136=t146*int_v_list000[0];
t140=t136+t106;
int_v_list100[1]=t140;
t106=t146*t140;
t136=t106+t131;
int_v_list200[2]=t136;
t106=t8*t136;
t131=t106+t9;
int_v_list210[8]=t131;
t9=t146*t131;
t106=t9+t30;
double**restrictxx int_v_list31=int_v_list3[1];
double*restrictxx int_v_list310=int_v_list31[0];
int_v_list310[11]=t106;
t9=t44*t106;
t30=t9+t39;
int_v_list320[22]=t30;
t9=t58*t103;
t39=t78*t106;
t103=t39+t9;
int_v_list320[21]=t103;
t9=t2*t113;
t39=t41+t9;
t9=t45+t39;
t39=t139*t51;
t41=t11+t39;
t39=t146*t46;
t45=t39+t41;
t39=t139*t45;
t41=t39+t9;
t9=t139*t46;
t39=t13+t9;
t9=t146*t48;
t106=t9+t39;
t9=t146*t106;
t39=t9+t41;
t9=t16*t39;
t41=t16*t46;
t113=t139*t102;
t143=t113+t41;
t41=t146*t104;
t113=t41+t143;
t41=t22*t113;
t143=t41+t9;
t9=t16*t48;
t41=t139*t104;
t152=t41+t9;
t9=t146*t107;
t41=t9+t152;
int_v_list120[8]=t41;
t9=t15*t41;
t152=t9+t143;
t9=t16*t45;
t45=t91+t9;
t9=t99+t45;
t45=t16*t51;
t91=t139*t112;
t99=t91+t45;
t45=t146*t102;
t91=t45+t99;
t45=t139*t91;
t91=t45+t9;
t9=t146*t113;
t45=t9+t91;
t9=t139*t45;
t45=t9+t152;
t9=t16*t106;
t91=t105+t9;
t9=t110+t91;
t91=t139*t113;
t99=t91+t9;
t9=t146*t41;
t41=t9+t99;
int_v_list220[14]=t41;
t9=t146*t41;
t41=t9+t45;
int_v_list320[20]=t41;
t9=t139*t85;
t45=t146*t80;
t91=t45+t9;
t9=t139*t91;
t45=t81+t9;
t9=t139*t80;
t81=t146*t82;
t99=t81+t9;
t9=t146*t99;
t81=t9+t45;
t9=t12*t81;
t12=t22*t91;
t45=t15*t99;
t105=t45+t12;
t12=t139*t129;
t45=t146*t85;
t110=t45+t12;
t12=t139*t110;
t45=t7*t85;
t110=int_v_oo2zeta12*t80;
t113=t110+t45;
t45=t113+t12;
t12=t146*t91;
t91=t12+t45;
t12=t139*t91;
t45=t12+t105;
t12=t146*t81;
t91=t12+t45;
t12=t37*t91;
t45=t12+t9;
t9=t22*t99;
t12=t139*t82;
t91=t146*t125;
t105=t91+t12;
int_v_list110[3]=t105;
t12=t15*t105;
t91=t12+t9;
t9=t139*t81;
t12=t9+t91;
t9=t58*t118;
t91=t78*t136;
t105=t91+t9;
int_v_list210[6]=t105;
t9=t146*t105;
t91=t9+t12;
int_v_list310[9]=t91;
t9=t44*t91;
t12=t9+t45;
int_v_list320[19]=t12;
t9=t139*t122;
t45=t146*t128;
t91=t45+t9;
t9=t22*t91;
t45=t139*t128;
t110=t146*t135;
t113=t110+t45;
int_v_list120[6]=t113;
t45=t15*t113;
t110=t45+t9;
t9=t139*t138;
t45=t146*t122;
t129=t45+t9;
t9=t139*t129;
t45=t137+t9;
t9=t146*t91;
t129=t9+t45;
t9=t139*t129;
t45=t9+t110;
t9=t139*t91;
t91=t142+t9;
t9=t146*t113;
t110=t9+t91;
int_v_list220[12]=t110;
t9=t146*t110;
t91=t9+t45;
int_v_list320[18]=t91;
t9=t83*t27;
t45=t36*t29;
t110=t45+t9;
t9=t7*t110;
t45=t83*t29;
t29=t36*t32;
t32=t29+t45;
int_v_list120[5]=t32;
t29=int_v_oo2zeta12*t32;
t45=t29+t9;
t9=t83*t40;
t29=t36*t27;
t27=t29+t9;
t9=t139*t27;
t29=t146*t110;
t40=t29+t9;
t9=t139*t40;
t29=t9+t45;
t9=t139*t110;
t40=t146*t32;
t45=t40+t9;
int_v_list220[11]=t45;
t9=t146*t45;
t40=t9+t29;
int_v_list320[17]=t40;
t9=t83*t62;
t29=t36*t65;
t45=t29+t9;
t9=t7*t45;
t29=t83*t17;
t113=t36*t10;
t129=t113+t29;
t29=t139*t129;
t113=t83*t10;
t137=t36*t14;
t142=t137+t113;
t113=t146*t142;
t137=t113+t29;
t29=t2*t137;
t113=t29+t9;
t9=t83*t65;
t29=t37*t14;
t143=t44*t33;
t152=t143+t29;
int_v_list020[4]=t152;
t29=t36*t152;
t143=t29+t9;
int_v_list120[4]=t143;
t9=int_v_oo2zeta12*t143;
t29=t9+t113;
t9=t83*t68;
t68=t36*t62;
t62=t68+t9;
t9=t139*t62;
t68=t2*t129;
t113=t68+t9;
t9=t146*t45;
t154=t9+t113;
t9=t139*t154;
t113=t9+t29;
t9=t139*t45;
t29=t2*t142;
t154=t29+t9;
t9=t146*t143;
t29=t9+t154;
int_v_list220[10]=t29;
t9=t146*t29;
t29=t9+t113;
int_v_list320[16]=t29;
t9=t83*t94;
t113=t2*t10;
t10=t113+t9;
t9=t36*t97;
t113=t9+t10;
t9=t7*t113;
t10=t83*t97;
t154=t2*t14;
t156=t154+t10;
t10=t58*t14;
t158=t78*t33;
t160=t158+t10;
int_v_list020[3]=t160;
t10=t36*t160;
t158=t10+t156;
int_v_list120[3]=t158;
t10=int_v_oo2zeta12*t158;
t156=t10+t9;
t9=t83*t100;
t10=t2*t17;
t17=t10+t9;
t9=t36*t94;
t10=t9+t17;
t9=t139*t10;
t17=t146*t113;
t94=t17+t9;
t9=t139*t94;
t17=t9+t156;
t9=t139*t113;
t94=t146*t158;
t100=t94+t9;
int_v_list220[9]=t100;
t9=t146*t100;
t94=t9+t17;
int_v_list320[15]=t94;
t9=t83*t51;
t17=t36*t46;
t51=t17+t9;
t9=t139*t51;
t17=t83*int_v_list003[0];
t100=t36*int_v_list002[0];
t156=t100+t17;
t17=t2*t156;
t100=t17+t9;
t9=t83*t46;
t46=t36*t48;
t162=t46+t9;
t9=t146*t162;
t46=t9+t100;
t9=t16*t46;
t100=t83*t102;
t164=t36*t104;
t167=t164+t100;
t100=t7*t167;
t164=t100+t9;
t9=t83*t104;
t100=t36*t107;
t104=t100+t9;
int_v_list120[2]=t104;
t9=int_v_oo2zeta12*t104;
t100=t9+t164;
t9=t16*t51;
t107=t83*t112;
t112=t36*t102;
t102=t112+t107;
t107=t139*t102;
t112=t107+t9;
t9=t146*t167;
t107=t9+t112;
t9=t139*t107;
t107=t9+t100;
t9=t16*t162;
t100=t139*t167;
t112=t100+t9;
t9=t146*t104;
t100=t9+t112;
int_v_list220[8]=t100;
t9=t146*t100;
t100=t9+t107;
int_v_list320[14]=t100;
t9=t83*t85;
t107=t11+t9;
t9=t36*t80;
t11=t9+t107;
t9=t139*t11;
t107=t83*t80;
t112=t13+t107;
t13=t36*t82;
t107=t13+t112;
t13=t146*t107;
t112=t13+t9;
t9=t2*t112;
t13=t37*t11;
t164=t44*t107;
t168=t164+t13;
t13=t7*t168;
t164=t13+t9;
t9=t37*t107;
t13=t83*t82;
t170=t57+t13;
t13=t36*t125;
t125=t13+t170;
int_v_list110[0]=t125;
t13=t44*t125;
t170=t13+t9;
int_v_list120[1]=t170;
t9=int_v_oo2zeta12*t170;
t13=t9+t164;
t9=t2*t11;
t164=t83*t130;
t130=t61+t164;
t61=t36*t119;
t119=t61+t130;
t61=t139*t119;
t130=t61+t9;
t9=t146*t168;
t61=t9+t130;
t9=t139*t61;
t61=t9+t13;
t9=t2*t107;
t13=t139*t168;
t130=t13+t9;
t9=t146*t170;
t13=t9+t130;
int_v_list220[7]=t13;
t9=t146*t13;
t13=t9+t61;
int_v_list320[13]=t13;
t9=t16*t80;
t61=t83*t122;
t80=t61+t9;
t9=t36*t128;
t61=t9+t80;
t9=t7*t61;
t80=t16*t82;
t130=t83*t128;
t128=t130+t80;
t80=t36*t135;
t130=t80+t128;
int_v_list120[0]=t130;
t80=int_v_oo2zeta12*t130;
t128=t80+t9;
t9=t16*t85;
t80=t83*t138;
t85=t80+t9;
t9=t36*t122;
t80=t9+t85;
t9=t139*t80;
t85=t146*t61;
t122=t85+t9;
t9=t139*t122;
t85=t9+t128;
t9=t139*t61;
t122=t146*t130;
t128=t122+t9;
int_v_list220[6]=t128;
t9=t146*t128;
t122=t9+t85;
int_v_list320[12]=t122;
t9=t83*t27;
t27=t4+t9;
t4=t36*t110;
t9=t4+t27;
t4=t139*t9;
t27=t83*t110;
t85=t25+t27;
t25=t36*t32;
t27=t25+t85;
int_v_list220[5]=t27;
t25=t146*t27;
t85=t25+t4;
int_v_list320[11]=t85;
t4=t63+t55;
t25=t83*t62;
t55=t25+t4;
t4=t36*t45;
t25=t4+t55;
t4=t139*t25;
t55=t83*t129;
t62=t23+t55;
t23=t36*t142;
t55=t23+t62;
t23=t2*t55;
t62=t23+t4;
t4=t37*t55;
t63=t83*t156;
t128=t73+t63;
t63=t83*int_v_list002[0];
t73=t36*int_v_list001[0];
t129=t73+t63;
t63=t36*t129;
t73=t63+t128;
t63=t6*t73;
t6=t83*t129;
t128=t75+t6;
t6=t83*int_v_list001[0];
t75=t36*int_v_list000[0];
t135=t75+t6;
int_v_list100[0]=t135;
t6=t36*t135;
t75=t6+t128;
int_v_list200[0]=t75;
t6=t8*t75;
t8=t6+t63;
int_v_list210[2]=t8;
t6=t44*t8;
t63=t6+t4;
int_v_list220[4]=t63;
t4=t146*t63;
t6=t4+t62;
int_v_list320[10]=t6;
t4=t89+t68;
t62=t95+t4;
t4=t83*t10;
t10=t4+t62;
t4=t36*t113;
t62=t4+t10;
t4=t139*t62;
t10=t16*t142;
t68=t58*t55;
t89=t68+t10;
t10=t78*t8;
t68=t10+t89;
int_v_list220[3]=t68;
t10=t146*t68;
t89=t10+t4;
int_v_list320[9]=t89;
t4=t83*t51;
t10=t47+t4;
t4=t36*t162;
t47=t4+t10;
t4=t16*t47;
t10=t83*t102;
t95=t109+t10;
t10=t36*t167;
t102=t10+t95;
t10=t139*t102;
t95=t10+t4;
t4=t83*t167;
t10=t115+t4;
t4=t36*t104;
t109=t4+t10;
int_v_list220[2]=t109;
t4=t146*t109;
t10=t4+t95;
int_v_list320[8]=t10;
t4=t67+t17;
t17=t79+t4;
t4=t83*t11;
t67=t4+t17;
t4=t36*t107;
t17=t4+t67;
t4=t2*t17;
t67=t2*t51;
t51=t111+t67;
t67=t116+t51;
t51=t83*t119;
t79=t51+t67;
t51=t36*t168;
t67=t51+t79;
t51=t139*t67;
t79=t51+t4;
t4=t37*t17;
t51=t16*t129;
t95=t58*t73;
t111=t95+t51;
t51=t78*t75;
t95=t51+t111;
int_v_list210[0]=t95;
t51=t44*t95;
t111=t51+t4;
int_v_list220[1]=t111;
t4=t146*t111;
t51=t4+t79;
int_v_list320[7]=t51;
t4=t16*t11;
t11=t26+t4;
t4=t28+t11;
t11=t83*t80;
t26=t11+t4;
t4=t36*t61;
t11=t4+t26;
t4=t139*t11;
t26=t16*t107;
t28=t31+t26;
t26=t38+t28;
t28=t83*t61;
t31=t28+t26;
t26=t36*t130;
t28=t26+t31;
int_v_list220[0]=t28;
t26=t146*t28;
t31=t26+t4;
int_v_list320[6]=t31;
t4=t22*t110;
t26=t15*t32;
t32=t26+t4;
t4=t83*t9;
t9=t4+t32;
t4=t36*t27;
t26=t4+t9;
int_v_list320[5]=t26;
t4=t22*t45;
t9=t15*t143;
t27=t9+t4;
t4=t83*t25;
t9=t4+t27;
t4=t36*t63;
t25=t4+t9;
int_v_list320[4]=t25;
t4=t22*t113;
t9=t23+t4;
t4=t15*t158;
t23=t4+t9;
t4=t83*t62;
t9=t4+t23;
t4=t36*t68;
t23=t4+t9;
int_v_list320[3]=t23;
t4=t22*t167;
t9=t15*t104;
t27=t9+t4;
t4=t83*t102;
t9=t4+t27;
t4=t36*t109;
t27=t4+t9;
int_v_list320[2]=t27;
t4=t22*t168;
t9=t2*t47;
t32=t9+t4;
t4=t15*t170;
t9=t4+t32;
t4=t83*t67;
t32=t4+t9;
t4=t36*t111;
t9=t4+t32;
int_v_list320[1]=t9;
t4=t16*t17;
t32=t22*t61;
t38=t32+t4;
t4=t15*t130;
t32=t4+t38;
t4=t83*t11;
t11=t4+t32;
t4=t36*t28;
t28=t4+t11;
int_v_list320[0]=t28;
t4=t2*t74;
t11=t22*t20;
t32=t11+t4;
t11=t15*t60;
t38=t11+t32;
t11=t1*t19;
t32=t11+t38;
t11=t3*t70;
t38=t11+t32;
int_v_list310[29]=t38;
t11=t22*t54;
t32=t1*t48;
t45=t3*t108;
t61=t45+t32;
int_v_list110[7]=t61;
t32=t15*t61;
t45=t32+t11;
t11=t1*t53;
t32=t11+t45;
t11=t37*t74;
t45=t44*t76;
t62=t45+t11;
int_v_list210[16]=t62;
t11=t3*t62;
t45=t11+t32;
int_v_list310[28]=t45;
t11=t22*t88;
t32=t15*t169;
t63=t32+t11;
t11=t1*t87;
t32=t11+t63;
t11=t3*t133;
t63=t11+t32;
int_v_list310[27]=t63;
t11=t139*t19;
t32=t146*t70;
t67=t32+t11;
int_v_list310[26]=t67;
t11=t139*t53;
t32=t4+t11;
t11=t146*t62;
t68=t11+t32;
int_v_list310[25]=t68;
t11=t139*t87;
t32=t146*t133;
t79=t32+t11;
int_v_list310[24]=t79;
t11=t83*t19;
t19=t36*t70;
t32=t19+t11;
int_v_list310[23]=t32;
t11=t83*t53;
t19=t36*t62;
t53=t19+t11;
int_v_list310[22]=t53;
t11=t83*t87;
t19=t4+t11;
t4=t36*t133;
t11=t4+t19;
int_v_list310[21]=t11;
t4=t7*t20;
t19=int_v_oo2zeta12*t60;
t62=t19+t4;
t4=t139*t141;
t19=t4+t62;
t4=t139*t20;
t70=t146*t60;
t80=t70+t4;
int_v_list210[14]=t80;
t4=t146*t80;
t70=t4+t19;
int_v_list310[20]=t70;
t4=t139*t5;
t19=t146*t71;
t80=t19+t4;
t4=t2*t80;
t19=t7*t54;
t87=t19+t4;
t4=int_v_oo2zeta12*t61;
t102=t4+t87;
t87=t139*t159;
t104=t87+t102;
t87=t139*t54;
t102=t120+t87;
t87=t146*t61;
t109=t87+t102;
int_v_list210[13]=t109;
t87=t146*t109;
t102=t87+t104;
int_v_list310[19]=t102;
t87=t7*t88;
t104=int_v_oo2zeta12*t169;
t109=t104+t87;
t110=t139*t163;
t111=t110+t109;
t109=t139*t88;
t88=t146*t169;
t110=t88+t109;
int_v_list210[12]=t110;
t88=t146*t110;
t109=t88+t111;
int_v_list310[18]=t109;
t88=t139*t35;
t110=t83*t20;
t20=t36*t60;
t60=t20+t110;
int_v_list210[11]=t60;
t20=t146*t60;
t110=t20+t88;
int_v_list310[17]=t110;
t20=t83*t5;
t5=t36*t71;
t88=t5+t20;
t5=t2*t88;
t20=t139*t69;
t111=t20+t5;
t20=t83*t54;
t54=t36*t61;
t61=t54+t20;
int_v_list210[10]=t61;
t20=t146*t61;
t54=t20+t111;
int_v_list310[16]=t54;
t20=t139*t24;
t111=t146*t145;
t113=t111+t20;
int_v_list310[15]=t113;
t20=t83*t35;
t35=t62+t20;
t20=t36*t60;
t60=t20+t35;
int_v_list310[14]=t60;
t20=t4+t19;
t4=t83*t69;
t19=t4+t20;
t4=t36*t61;
t20=t4+t19;
int_v_list310[13]=t20;
t4=t87+t5;
t5=t104+t4;
t4=t83*t24;
t19=t4+t5;
t4=t36*t145;
t5=t4+t19;
int_v_list310[12]=t5;
t4=t22*t106;
t19=t2*t118;
t24=t19+t4;
t4=t139*t48;
t19=t57+t4;
t4=t146*t108;
t35=t4+t19;
int_v_list110[4]=t35;
t4=t15*t35;
t19=t4+t24;
t4=t139*t39;
t24=t4+t19;
t4=t16*t127;
t19=t37*t118;
t35=t19+t4;
t4=t44*t136;
t19=t4+t35;
int_v_list210[7]=t19;
t4=t146*t19;
t19=t4+t24;
int_v_list310[10]=t19;
t4=t7*t142;
t24=t83*t14;
t14=t36*t33;
t33=t14+t24;
int_v_list110[2]=t33;
t14=int_v_oo2zeta12*t33;
t24=t14+t4;
t4=t139*t137;
t14=t4+t24;
t4=t139*t142;
t24=t146*t33;
t35=t24+t4;
int_v_list210[5]=t35;
t4=t146*t35;
t24=t4+t14;
int_v_list310[8]=t24;
t4=t7*t162;
t14=t139*t156;
t35=t146*t129;
t39=t35+t14;
t14=t2*t39;
t35=t14+t4;
t4=t83*t48;
t14=t36*t108;
t48=t14+t4;
int_v_list110[1]=t48;
t4=int_v_oo2zeta12*t48;
t14=t4+t35;
t4=t139*t46;
t35=t4+t14;
t4=t139*t162;
t14=t2*t129;
t46=t14+t4;
t4=t146*t48;
t14=t4+t46;
int_v_list210[4]=t14;
t4=t146*t14;
t14=t4+t35;
int_v_list310[7]=t14;
t4=t7*t107;
t35=int_v_oo2zeta12*t125;
t46=t35+t4;
t4=t139*t112;
t35=t4+t46;
t4=t139*t107;
t46=t146*t125;
t57=t46+t4;
int_v_list210[3]=t57;
t4=t146*t57;
t46=t4+t35;
int_v_list310[6]=t46;
t4=t139*t55;
t35=t146*t8;
t57=t35+t4;
int_v_list310[5]=t57;
t4=t139*t47;
t35=t2*t73;
t61=t35+t4;
t4=t37*t73;
t62=t44*t75;
t69=t62+t4;
int_v_list210[1]=t69;
t4=t146*t69;
t62=t4+t61;
int_v_list310[4]=t62;
t4=t139*t17;
t61=t146*t95;
t87=t61+t4;
int_v_list310[3]=t87;
t4=t22*t142;
t61=t15*t33;
t33=t61+t4;
t4=t83*t55;
t55=t4+t33;
t4=t36*t8;
t8=t4+t55;
int_v_list310[2]=t8;
t4=t22*t162;
t33=t15*t48;
t48=t33+t4;
t4=t83*t47;
t33=t4+t48;
t4=t36*t69;
t47=t4+t33;
int_v_list310[1]=t47;
t4=t22*t107;
t33=t35+t4;
t4=t15*t125;
t35=t4+t33;
t4=t83*t17;
t17=t4+t35;
t4=t36*t95;
t33=t4+t17;
int_v_list310[0]=t33;
t4=t22*t71;
t17=t15*t77;
t35=t17+t4;
t4=t1*t74;
t1=t4+t35;
t4=t3*t76;
t3=t4+t1;
double**restrictxx int_v_list30=int_v_list3[0];
double*restrictxx int_v_list300=int_v_list30[0];
int_v_list300[9]=t3;
t1=t139*t74;
t4=t146*t76;
t17=t4+t1;
int_v_list300[8]=t17;
t1=t83*t74;
t4=t36*t76;
t35=t4+t1;
int_v_list300[7]=t35;
t1=t7*t71;
t4=int_v_oo2zeta12*t77;
t48=t4+t1;
t1=t139*t80;
t4=t1+t48;
t1=t139*t71;
t55=t146*t77;
t61=t55+t1;
int_v_list200[4]=t61;
t1=t146*t61;
t55=t1+t4;
int_v_list300[6]=t55;
t1=t139*t88;
t4=t83*t71;
t61=t36*t77;
t69=t61+t4;
int_v_list200[3]=t69;
t4=t146*t69;
t61=t4+t1;
int_v_list300[5]=t61;
t1=t83*t88;
t4=t48+t1;
t1=t36*t69;
t48=t1+t4;
int_v_list300[4]=t48;
t1=t22*t127;
t4=t15*t140;
t69=t4+t1;
t1=t139*t118;
t4=t1+t69;
t1=t146*t136;
t69=t1+t4;
int_v_list300[3]=t69;
t1=t7*t129;
t4=int_v_oo2zeta12*t135;
t7=t4+t1;
t1=t139*t39;
t4=t1+t7;
t1=t139*t129;
t7=t146*t135;
t39=t7+t1;
int_v_list200[1]=t39;
t1=t146*t39;
t7=t1+t4;
int_v_list300[2]=t7;
t1=t139*t73;
t4=t146*t75;
t39=t4+t1;
int_v_list300[1]=t39;
t1=t22*t129;
t4=t15*t135;
t15=t4+t1;
t1=t83*t73;
t4=t1+t15;
t1=t36*t75;
t15=t1+t4;
int_v_list300[0]=t15;
t1=t16*t98;
t4=t37*t86;
t22=t4+t1;
t1=t44*t131;
t4=t1+t22;
int_v_list220[16]=t4;
t1=t58*t86;
t22=t78*t131;
t36=t22+t1;
int_v_list220[15]=t36;
t1=t16*t99;
t16=t37*t81;
t22=t16+t1;
t1=t44*t105;
t16=t1+t22;
int_v_list220[13]=t16;
t1=t139*t65;
t22=t154+t1;
t1=t146*t152;
t37=t1+t22;
int_v_list120[10]=t37;
t1=t139*t97;
t22=t146*t160;
t44=t22+t1;
int_v_list120[9]=t44;
t1=t139*t121;
t22=t2*t82;
t2=t22+t1;
t1=t146*t124;
t22=t1+t2;
int_v_list120[7]=t22;
return 1;}
��������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i0302AB.cc����������������������������������������������������0000644�0013352�0000144�00000056732�07713556646�020344� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i0302eAB(){
/* the cost is 1040 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
double t125;
double t126;
double t127;
double t128;
double t129;
double t130;
double t131;
double t132;
double t133;
double t134;
double t135;
double t136;
double t137;
double t138;
double t139;
double t140;
double t141;
double t142;
double t143;
double t144;
double t145;
double t146;
double t147;
double t148;
double t149;
double t150;
double t151;
double t152;
double t153;
double t154;
double t155;
double t156;
double t157;
double t158;
double t159;
double t160;
double t161;
double t162;
double t163;
double t164;
double t165;
double t166;
double t167;
double t168;
double t169;
double t170;
double t171;
double t172;
double t173;
double t174;
double t175;
double t176;
double t177;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=0.5*int_v_ooze;
t4=t3*t2;
t5=int_v_W0-int_v_p340;
t6=t5*int_v_list003[0];
t7=int_v_p340-int_v_r30;
double*restrictxx int_v_list002=int_v_list00[2];
t8=t7*int_v_list002[0];
t9=t8+t6;
t6=int_v_zeta34*int_v_ooze;
t8=int_v_oo2zeta12*t6;
t6=(-1)*t8;
t8=t6*t9;
t10=t8+t4;
t11=t5*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t12=t7*int_v_list001[0];
t13=t12+t11;
t11=int_v_oo2zeta12*t13;
t12=t11+t10;
t10=t3*int_v_list003[0];
double*restrictxx int_v_list004=int_v_list00[4];
t14=t5*int_v_list004[0];
t15=t7*int_v_list003[0];
t16=t15+t14;
t14=t1*t16;
t15=t14+t10;
t14=t1*t15;
t17=t14+t12;
t12=int_v_ooze*2;
t14=0.5*t12;
t18=t14*t17;
t19=t14*t9;
t20=int_v_zeta12*int_v_ooze;
t21=int_v_oo2zeta34*t20;
t20=t21*(-1);
t21=t20*int_v_list003[0];
t22=int_v_oo2zeta34*int_v_list002[0];
t23=t22+t21;
t21=t5*t16;
t22=t21+t23;
t21=t7*t9;
t24=t21+t22;
t21=t1*t24;
t22=t21+t19;
t19=int_v_zeta34*t12;
t12=int_v_oo2zeta12*t19;
t19=(-1)*t12;
t12=t19*t22;
t21=t12+t18;
t12=t14*t13;
t18=t20*int_v_list002[0];
t25=int_v_oo2zeta34*int_v_list001[0];
t26=t25+t18;
t18=t5*t9;
t25=t18+t26;
t18=t7*t13;
t27=t18+t25;
t18=t1*t27;
t25=t18+t12;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list12=int_v_list1[2];
double*restrictxx int_v_list120=int_v_list12[0];
int_v_list120[17]=t25;
t12=int_v_oo2zeta12*2;
t18=t12*t25;
t28=t18+t21;
t18=t14*t15;
t21=t6*t24;
t29=t21+t18;
t18=int_v_oo2zeta12*t27;
t30=t18+t29;
t29=t14*t16;
t31=t20*int_v_list004[0];
t32=int_v_oo2zeta34*int_v_list003[0];
t33=t32+t31;
double*restrictxx int_v_list005=int_v_list00[5];
t31=t5*int_v_list005[0];
t32=t7*int_v_list004[0];
t34=t32+t31;
t31=t5*t34;
t32=t31+t33;
t31=t7*t16;
t35=t31+t32;
t31=t1*t35;
t32=t31+t29;
t29=t1*t32;
t31=t29+t30;
t29=t1*t31;
t30=t29+t28;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list32=int_v_list3[2];
double*restrictxx int_v_list320=int_v_list32[0];
int_v_list320[59]=t30;
t28=int_v_W2-int_v_p342;
t29=t28*int_v_list003[0];
t36=int_v_p342-int_v_r32;
t37=t36*int_v_list002[0];
t38=t37+t29;
t29=t6*t38;
t37=t28*int_v_list002[0];
t39=t36*int_v_list001[0];
t40=t39+t37;
t37=int_v_oo2zeta12*t40;
t39=t37+t29;
t41=t28*int_v_list004[0];
t42=t36*int_v_list003[0];
t43=t42+t41;
t41=t1*t43;
t42=t1*t41;
t44=t42+t39;
t42=t3*t44;
t45=t3*t38;
t46=t28*t16;
t47=t36*t9;
t48=t47+t46;
t46=t1*t48;
t47=t46+t45;
t46=t19*t47;
t49=t46+t42;
t46=t3*t40;
t50=t28*t9;
t51=t36*t13;
t52=t51+t50;
t50=t1*t52;
t51=t50+t46;
int_v_list120[16]=t51;
t50=t12*t51;
t53=t50+t49;
t49=t3*t41;
t50=t6*t48;
t54=t50+t49;
t55=int_v_oo2zeta12*t52;
t56=t55+t54;
t54=t3*t43;
t57=t28*t34;
t58=t36*t16;
t59=t58+t57;
t57=t1*t59;
t58=t57+t54;
t57=t1*t58;
t60=t57+t56;
t56=t1*t60;
t57=t56+t53;
int_v_list320[58]=t57;
t53=int_v_W1-int_v_p341;
t56=t53*int_v_list003[0];
t61=int_v_p341-int_v_r31;
t62=t61*int_v_list002[0];
t63=t62+t56;
t56=t6*t63;
t62=t53*int_v_list002[0];
t64=t61*int_v_list001[0];
t65=t64+t62;
t62=int_v_oo2zeta12*t65;
t64=t62+t56;
t66=t53*int_v_list004[0];
t67=t61*int_v_list003[0];
t68=t67+t66;
t66=t1*t68;
t67=t1*t66;
t69=t67+t64;
t67=t3*t69;
t70=t3*t63;
t71=t53*t16;
t72=t61*t9;
t73=t72+t71;
t71=t1*t73;
t72=t71+t70;
t71=t19*t72;
t74=t71+t67;
t71=t3*t65;
t75=t53*t9;
t76=t61*t13;
t77=t76+t75;
t75=t1*t77;
t76=t75+t71;
int_v_list120[15]=t76;
t75=t12*t76;
t78=t75+t74;
t74=t3*t66;
t75=t6*t73;
t79=t75+t74;
t80=int_v_oo2zeta12*t77;
t81=t80+t79;
t79=t3*t68;
t82=t53*t34;
t34=t61*t16;
t83=t34+t82;
t34=t1*t83;
t82=t34+t79;
t34=t1*t82;
t84=t34+t81;
t34=t1*t84;
t81=t34+t78;
int_v_list320[57]=t81;
t34=t28*t43;
t78=t23+t34;
t34=t36*t38;
t85=t34+t78;
t34=t1*t85;
t78=t19*t34;
t86=t28*t38;
t87=t26+t86;
t86=t36*t40;
t88=t86+t87;
t86=t1*t88;
int_v_list120[14]=t86;
t87=t12*t86;
t89=t87+t78;
t78=t6*t85;
t87=int_v_oo2zeta12*t88;
t90=t87+t78;
t91=t28*int_v_list005[0];
t92=t36*int_v_list004[0];
t93=t92+t91;
t91=t28*t93;
t92=t33+t91;
t91=t36*t43;
t93=t91+t92;
t91=t1*t93;
t92=t1*t91;
t94=t92+t90;
t92=t1*t94;
t95=t92+t89;
int_v_list320[56]=t95;
t89=t28*t68;
t92=t36*t63;
t96=t92+t89;
t89=t1*t96;
t92=t19*t89;
t97=t28*t63;
t98=t36*t65;
t99=t98+t97;
t97=t1*t99;
int_v_list120[13]=t97;
t98=t12*t97;
t100=t98+t92;
t92=t6*t96;
t98=int_v_oo2zeta12*t99;
t101=t98+t92;
t102=t53*int_v_list005[0];
t103=t61*int_v_list004[0];
t104=t103+t102;
t102=t28*t104;
t103=t36*t68;
t105=t103+t102;
t102=t1*t105;
t103=t1*t102;
t106=t103+t101;
t101=t1*t106;
t103=t101+t100;
int_v_list320[55]=t103;
t100=t53*t68;
t101=t23+t100;
t23=t61*t63;
t100=t23+t101;
t23=t1*t100;
t101=t19*t23;
t107=t53*t63;
t108=t26+t107;
t26=t61*t65;
t107=t26+t108;
t26=t1*t107;
int_v_list120[12]=t26;
t108=t12*t26;
t109=t108+t101;
t101=t6*t100;
t108=int_v_oo2zeta12*t107;
t110=t108+t101;
t111=t53*t104;
t104=t33+t111;
t33=t61*t68;
t111=t33+t104;
t33=t1*t111;
t104=t1*t33;
t112=t104+t110;
t104=t1*t112;
t113=t104+t109;
int_v_list320[54]=t113;
t104=int_v_W2-int_v_p122;
t109=t104*t31;
int_v_list320[53]=t109;
t114=t3*t17;
t115=t104*t60;
t116=t115+t114;
int_v_list320[52]=t116;
t115=t104*t84;
int_v_list320[51]=t115;
t117=t14*t44;
t118=t104*t94;
t119=t118+t117;
int_v_list320[50]=t119;
t117=t104*t106;
t118=t67+t117;
int_v_list320[49]=t118;
t67=t104*t112;
int_v_list320[48]=t67;
t117=int_v_W1-int_v_p121;
t120=t31*t117;
int_v_list320[47]=t120;
t31=t117*t60;
int_v_list320[46]=t31;
t60=t117*t84;
t84=t114+t60;
int_v_list320[45]=t84;
t60=t117*t94;
int_v_list320[44]=t60;
t94=t117*t106;
t106=t42+t94;
int_v_list320[43]=t106;
t42=t14*t69;
t94=t117*t112;
t112=t94+t42;
int_v_list320[42]=t112;
t42=t6*t22;
t94=int_v_oo2zeta12*t25;
t25=t94+t42;
t42=t104*t32;
t94=t104*t42;
t42=t94+t25;
int_v_list320[41]=t42;
t94=t104*t15;
t114=t3*t94;
t121=t6*t47;
t122=t121+t114;
t114=int_v_oo2zeta12*t51;
t51=t114+t122;
t122=t3*t15;
t123=t104*t58;
t124=t123+t122;
t123=t104*t124;
t124=t123+t51;
int_v_list320[40]=t124;
t51=t6*t72;
t123=int_v_oo2zeta12*t76;
t76=t123+t51;
t125=t104*t82;
t126=t104*t125;
t125=t126+t76;
int_v_list320[39]=t125;
t76=t104*t41;
t126=t4+t76;
t76=t14*t126;
t127=t6*t34;
t128=t127+t76;
t76=int_v_oo2zeta12*t86;
t86=t76+t128;
t128=t14*t41;
t129=t104*t91;
t130=t129+t128;
t128=t104*t130;
t129=t128+t86;
int_v_list320[38]=t129;
t86=t104*t66;
t128=t3*t86;
t130=t6*t89;
t131=t130+t128;
t128=int_v_oo2zeta12*t97;
t97=t128+t131;
t131=t104*t102;
t132=t74+t131;
t74=t104*t132;
t131=t74+t97;
int_v_list320[37]=t131;
t74=t6*t23;
t97=int_v_oo2zeta12*t26;
t26=t97+t74;
t132=t104*t33;
t133=t104*t132;
t132=t133+t26;
int_v_list320[36]=t132;
t26=t117*t32;
t32=t104*t26;
int_v_list320[35]=t32;
t133=t117*t15;
t15=t3*t133;
t134=t117*t58;
t58=t104*t134;
t135=t58+t15;
int_v_list320[34]=t135;
t58=t117*t82;
t82=t122+t58;
t58=t104*t82;
int_v_list320[33]=t58;
t122=t117*t41;
t41=t14*t122;
t136=t117*t91;
t91=t104*t136;
t137=t91+t41;
int_v_list320[32]=t137;
t41=t117*t66;
t91=t4+t41;
t4=t3*t91;
t41=t117*t102;
t102=t49+t41;
t41=t104*t102;
t49=t41+t4;
int_v_list320[31]=t49;
t4=t14*t66;
t41=t117*t33;
t33=t41+t4;
t4=t104*t33;
int_v_list320[30]=t4;
t41=t117*t26;
t26=t25+t41;
int_v_list320[29]=t26;
t25=t114+t121;
t41=t117*t134;
t66=t41+t25;
int_v_list320[28]=t66;
t25=t51+t15;
t15=t123+t25;
t25=t117*t82;
t41=t25+t15;
int_v_list320[27]=t41;
t15=t76+t127;
t25=t117*t136;
t51=t25+t15;
int_v_list320[26]=t51;
t15=t3*t122;
t25=t130+t15;
t15=t128+t25;
t25=t117*t102;
t76=t25+t15;
int_v_list320[25]=t76;
t15=t14*t91;
t25=t74+t15;
t15=t97+t25;
t25=t117*t33;
t33=t25+t15;
int_v_list320[24]=t33;
t15=t104*t24;
t25=t19*t15;
t74=t104*t27;
int_v_list120[11]=t74;
t82=t12*t74;
t74=t82+t25;
t25=t18+t21;
t18=t104*t35;
t21=t104*t18;
t18=t21+t25;
t21=t104*t18;
t18=t21+t74;
int_v_list320[23]=t18;
t21=t104*t48;
t74=t3*t9;
t82=t74+t21;
t21=t19*t82;
t97=t11+t8;
t8=t104*t16;
t11=t104*t8;
t102=t11+t97;
t11=t3*t102;
t114=t11+t21;
t11=t104*t52;
t21=t3*t13;
t121=t21+t11;
int_v_list120[10]=t121;
t11=t12*t121;
t121=t11+t114;
t11=t3*t8;
t8=t50+t11;
t11=t55+t8;
t8=t104*t59;
t114=t3*t16;
t123=t114+t8;
t8=t104*t123;
t123=t8+t11;
t8=t104*t123;
t11=t8+t121;
int_v_list320[22]=t11;
t8=t104*t73;
t121=t19*t8;
t123=t104*t77;
int_v_list120[9]=t123;
t127=t12*t123;
t123=t127+t121;
t121=t80+t75;
t127=t104*t83;
t128=t104*t127;
t127=t128+t121;
t121=t104*t127;
t127=t121+t123;
int_v_list320[21]=t127;
t121=t104*int_v_list003[0];
t123=t3*t121;
t128=t29+t123;
t29=t37+t128;
t37=t104*t43;
t123=t10+t37;
t37=t104*t123;
t128=t37+t29;
t29=t14*t128;
t37=t14*t38;
t130=t104*t85;
t134=t130+t37;
t37=t19*t134;
t130=t37+t29;
t29=t14*t40;
t37=t104*t88;
t136=t37+t29;
int_v_list120[8]=t136;
t29=t12*t136;
t37=t29+t130;
t29=t14*t123;
t123=t78+t29;
t29=t87+t123;
t78=t14*t43;
t87=t104*t93;
t123=t87+t78;
t78=t104*t123;
t87=t78+t29;
t29=t104*t87;
t78=t29+t37;
int_v_list320[20]=t78;
t29=t104*t68;
t37=t104*t29;
t87=t64+t37;
t37=t3*t87;
t64=t104*t96;
t123=t70+t64;
t64=t19*t123;
t70=t64+t37;
t37=t104*t99;
t64=t71+t37;
int_v_list120[7]=t64;
t37=t12*t64;
t64=t37+t70;
t37=t3*t29;
t29=t92+t37;
t37=t98+t29;
t29=t104*t105;
t70=t79+t29;
t29=t104*t70;
t70=t29+t37;
t29=t104*t70;
t37=t29+t64;
int_v_list320[19]=t37;
t29=t104*t100;
t64=t19*t29;
t70=t104*t107;
int_v_list120[6]=t70;
t71=t12*t70;
t70=t71+t64;
t64=t104*t111;
t71=t104*t64;
t64=t110+t71;
t71=t104*t64;
t64=t71+t70;
int_v_list320[18]=t64;
t70=t117*t24;
t24=t6*t70;
t71=t117*t27;
int_v_list120[5]=t71;
t79=int_v_oo2zeta12*t71;
t110=t79+t24;
t24=t117*t35;
t35=t104*t24;
t79=t104*t35;
t35=t79+t110;
int_v_list320[17]=t35;
t79=t117*t48;
t48=t6*t79;
t110=t117*t16;
t16=t104*t110;
t130=t3*t16;
t136=t130+t48;
t48=t117*t52;
int_v_list120[4]=t48;
t130=int_v_oo2zeta12*t48;
t138=t130+t136;
t130=t117*t59;
t59=t104*t130;
t136=t3*t110;
t139=t136+t59;
t59=t104*t139;
t139=t59+t138;
int_v_list320[16]=t139;
t59=t117*t73;
t73=t74+t59;
t59=t6*t73;
t74=t117*t77;
t138=t21+t74;
int_v_list120[3]=t138;
t21=int_v_oo2zeta12*t138;
t74=t21+t59;
t21=t117*t83;
t59=t114+t21;
t21=t104*t59;
t83=t104*t21;
t21=t83+t74;
int_v_list320[15]=t21;
t74=t117*t43;
t43=t104*t74;
t83=t117*int_v_list003[0];
t114=t3*t83;
t140=t114+t43;
t43=t14*t140;
t141=t117*t85;
t85=t6*t141;
t142=t85+t43;
t43=t117*t88;
int_v_list120[2]=t43;
t85=int_v_oo2zeta12*t43;
t143=t85+t142;
t85=t14*t74;
t142=t117*t93;
t93=t104*t142;
t144=t93+t85;
t85=t104*t144;
t93=t85+t143;
int_v_list320[14]=t93;
t85=t117*t68;
t143=t10+t85;
t10=t104*t143;
t85=t3*t10;
t144=t117*t96;
t96=t45+t144;
t45=t6*t96;
t144=t45+t85;
t45=t117*t99;
t85=t46+t45;
int_v_list120[1]=t85;
t45=int_v_oo2zeta12*t85;
t46=t45+t144;
t45=t3*t143;
t144=t117*t105;
t105=t54+t144;
t54=t104*t105;
t144=t54+t45;
t45=t104*t144;
t54=t45+t46;
int_v_list320[13]=t54;
t45=t14*t63;
t46=t117*t100;
t100=t46+t45;
t45=t6*t100;
t46=t14*t65;
t144=t117*t107;
t145=t144+t46;
int_v_list120[0]=t145;
t46=int_v_oo2zeta12*t145;
t144=t46+t45;
t45=t14*t68;
t46=t117*t111;
t68=t46+t45;
t45=t104*t68;
t46=t104*t45;
t45=t46+t144;
int_v_list320[12]=t45;
t46=t117*t24;
t24=t25+t46;
t25=t104*t24;
int_v_list320[11]=t25;
t46=t55+t50;
t50=t117*t130;
t55=t50+t46;
t46=t104*t55;
t50=t117*t110;
t110=t97+t50;
t50=t3*t110;
t97=t50+t46;
int_v_list320[10]=t97;
t46=t75+t136;
t75=t80+t46;
t46=t117*t59;
t59=t46+t75;
t46=t104*t59;
int_v_list320[9]=t46;
t75=t117*t74;
t80=t39+t75;
t39=t14*t80;
t75=t117*t142;
t111=t90+t75;
t75=t104*t111;
t90=t75+t39;
int_v_list320[8]=t90;
t39=t56+t114;
t56=t62+t39;
t39=t117*t143;
t62=t39+t56;
t39=t3*t62;
t56=t3*t74;
t74=t92+t56;
t56=t98+t74;
t74=t117*t105;
t75=t74+t56;
t56=t104*t75;
t74=t56+t39;
int_v_list320[7]=t74;
t39=t14*t143;
t56=t101+t39;
t39=t108+t56;
t56=t117*t68;
t68=t56+t39;
t39=t104*t68;
int_v_list320[6]=t39;
t56=t19*t70;
t92=t12*t71;
t71=t92+t56;
t56=t117*t24;
t24=t56+t71;
int_v_list320[5]=t24;
t56=t19*t79;
t71=t12*t48;
t48=t71+t56;
t56=t117*t55;
t55=t56+t48;
int_v_list320[4]=t55;
t48=t19*t73;
t56=t50+t48;
t48=t12*t138;
t50=t48+t56;
t48=t117*t59;
t56=t48+t50;
int_v_list320[3]=t56;
t48=t19*t141;
t50=t12*t43;
t43=t50+t48;
t48=t117*t111;
t50=t48+t43;
int_v_list320[2]=t50;
t43=t19*t96;
t48=t3*t80;
t59=t48+t43;
t43=t12*t85;
t48=t43+t59;
t43=t117*t75;
t59=t43+t48;
int_v_list320[1]=t59;
t43=t14*t62;
t48=t19*t100;
t71=t48+t43;
t43=t12*t145;
t48=t43+t71;
t43=t117*t68;
t68=t43+t48;
int_v_list320[0]=t68;
t43=t6*int_v_list002[0];
t48=int_v_oo2zeta12*int_v_list001[0];
t71=t48+t43;
t43=t1*t2;
t48=t43+t71;
t43=t3*t48;
t75=t3*int_v_list002[0];
t85=t1*t9;
t92=t85+t75;
t85=t19*t92;
t98=t85+t43;
t85=t3*int_v_list001[0];
t101=t1*t13;
t105=t101+t85;
double**restrictxx int_v_list11=int_v_list1[1];
double*restrictxx int_v_list110=int_v_list11[0];
int_v_list110[8]=t105;
t101=t12*t105;
t108=t101+t98;
t98=t1*t17;
t101=t98+t108;
double**restrictxx int_v_list31=int_v_list3[1];
double*restrictxx int_v_list310=int_v_list31[0];
int_v_list310[29]=t101;
t98=t1*t38;
t108=t19*t98;
t111=t1*t40;
int_v_list110[7]=t111;
t114=t12*t111;
t130=t114+t108;
t108=t1*t44;
t114=t108+t130;
int_v_list310[28]=t114;
t108=t1*t63;
t130=t19*t108;
t136=t1*t65;
int_v_list110[6]=t136;
t138=t12*t136;
t142=t138+t130;
t130=t1*t69;
t138=t130+t142;
int_v_list310[27]=t138;
t130=t104*t17;
int_v_list310[26]=t130;
t142=t104*t44;
t143=t43+t142;
int_v_list310[25]=t143;
t142=t104*t69;
int_v_list310[24]=t142;
t144=t117*t17;
int_v_list310[23]=t144;
t145=t117*t44;
int_v_list310[22]=t145;
t44=t117*t69;
t69=t43+t44;
int_v_list310[21]=t69;
t43=t6*t92;
t44=int_v_oo2zeta12*t105;
t105=t44+t43;
t43=t104*t94;
t44=t43+t105;
int_v_list310[20]=t44;
t43=t104*t2;
t94=t3*t43;
t146=t6*t98;
t147=t146+t94;
t94=int_v_oo2zeta12*t111;
t111=t94+t147;
t147=t104*t126;
t126=t147+t111;
int_v_list310[19]=t126;
t111=t6*t108;
t147=int_v_oo2zeta12*t136;
t136=t147+t111;
t148=t104*t86;
t86=t148+t136;
int_v_list310[18]=t86;
t136=t104*t133;
int_v_list310[17]=t136;
t148=t117*t2;
t2=t3*t148;
t149=t104*t122;
t150=t149+t2;
int_v_list310[16]=t150;
t149=t104*t91;
int_v_list310[15]=t149;
t151=t117*t133;
t133=t105+t151;
int_v_list310[14]=t133;
t105=t94+t146;
t94=t117*t122;
t122=t94+t105;
int_v_list310[13]=t122;
t94=t111+t2;
t2=t147+t94;
t94=t117*t91;
t91=t94+t2;
int_v_list310[12]=t91;
t2=t104*t9;
t94=t19*t2;
t105=t104*t13;
int_v_list110[5]=t105;
t111=t12*t105;
t105=t111+t94;
t94=t104*t102;
t102=t94+t105;
int_v_list310[11]=t102;
t94=t104*t38;
t105=t75+t94;
t94=t19*t105;
t111=t104*t121;
t121=t71+t111;
t111=t3*t121;
t146=t111+t94;
t94=t104*t40;
t111=t85+t94;
int_v_list110[4]=t111;
t94=t12*t111;
t111=t94+t146;
t94=t104*t128;
t128=t94+t111;
int_v_list310[10]=t128;
t94=t104*t63;
t111=t19*t94;
t146=t104*t65;
int_v_list110[3]=t146;
t147=t12*t146;
t146=t147+t111;
t111=t104*t87;
t87=t111+t146;
int_v_list310[9]=t87;
t111=t117*t9;
t9=t6*t111;
t146=t117*t13;
int_v_list110[2]=t146;
t147=int_v_oo2zeta12*t146;
t151=t147+t9;
t9=t104*t16;
t16=t9+t151;
int_v_list310[8]=t16;
t9=t117*t38;
t38=t6*t9;
t147=t104*t83;
t151=t3*t147;
t152=t151+t38;
t38=t117*t40;
int_v_list110[1]=t38;
t151=int_v_oo2zeta12*t38;
t153=t151+t152;
t151=t104*t140;
t140=t151+t153;
int_v_list310[7]=t140;
t151=t117*t63;
t63=t75+t151;
t75=t6*t63;
t151=t117*t65;
t152=t85+t151;
int_v_list110[0]=t152;
t85=int_v_oo2zeta12*t152;
t151=t85+t75;
t75=t104*t10;
t10=t75+t151;
int_v_list310[6]=t10;
t75=t104*t110;
int_v_list310[5]=t75;
t85=t104*t80;
t151=t117*t83;
t83=t71+t151;
t71=t3*t83;
t151=t71+t85;
int_v_list310[4]=t151;
t85=t104*t62;
int_v_list310[3]=t85;
t153=t19*t111;
t154=t12*t146;
t146=t154+t153;
t153=t117*t110;
t110=t153+t146;
int_v_list310[2]=t110;
t146=t19*t9;
t153=t12*t38;
t38=t153+t146;
t146=t117*t80;
t80=t146+t38;
int_v_list310[1]=t80;
t38=t19*t63;
t146=t71+t38;
t38=t12*t152;
t71=t38+t146;
t38=t117*t62;
t146=t38+t71;
int_v_list310[0]=t146;
t38=t1*int_v_list002[0];
t71=t19*t38;
t152=t1*int_v_list001[0];
double**restrictxx int_v_list10=int_v_list1[0];
double*restrictxx int_v_list100=int_v_list10[0];
int_v_list100[2]=t152;
t153=t12*t152;
t154=t153+t71;
t71=t1*t48;
t153=t71+t154;
double**restrictxx int_v_list30=int_v_list3[0];
double*restrictxx int_v_list300=int_v_list30[0];
int_v_list300[9]=t153;
t71=t104*t48;
int_v_list300[8]=t71;
t154=t117*t48;
int_v_list300[7]=t154;
t48=t6*t38;
t155=int_v_oo2zeta12*t152;
t152=t155+t48;
t48=t104*t43;
t43=t48+t152;
int_v_list300[6]=t43;
t48=t104*t148;
int_v_list300[5]=t48;
t155=t117*t148;
t148=t152+t155;
int_v_list300[4]=t148;
t152=t104*int_v_list002[0];
t155=t19*t152;
t156=t104*int_v_list001[0];
int_v_list100[1]=t156;
t157=t12*t156;
t156=t157+t155;
t155=t104*t121;
t121=t155+t156;
int_v_list300[3]=t121;
t155=t117*int_v_list002[0];
t156=t6*t155;
t157=t117*int_v_list001[0];
int_v_list100[0]=t157;
t158=int_v_oo2zeta12*t157;
t159=t158+t156;
t156=t104*t147;
t147=t156+t159;
int_v_list300[2]=t147;
t156=t104*t83;
int_v_list300[1]=t156;
t158=t19*t155;
t19=t12*t157;
t12=t19+t158;
t19=t117*t83;
t83=t19+t12;
int_v_list300[0]=t83;
t12=t14*t92;
t19=t6*t27;
t27=t19+t12;
t12=t20*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t20=int_v_oo2zeta34*int_v_list000[0];
t157=t20+t12;
t12=t5*t13;
t20=t12+t157;
t12=t5*int_v_list001[0];
t5=t7*int_v_list000[0];
t158=t5+t12;
double**restrictxx int_v_list01=int_v_list0[1];
double*restrictxx int_v_list010=int_v_list01[0];
int_v_list010[2]=t158;
t5=t7*t158;
t7=t5+t20;
double**restrictxx int_v_list02=int_v_list0[2];
double*restrictxx int_v_list020=int_v_list02[0];
int_v_list020[5]=t7;
t5=int_v_oo2zeta12*t7;
t7=t5+t27;
t12=t1*t22;
t20=t12+t7;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list22=int_v_list2[2];
double*restrictxx int_v_list220=int_v_list22[0];
int_v_list220[35]=t20;
t7=t28*t17;
t12=t3*t38;
t27=t6*t13;
t159=t27+t12;
t160=int_v_oo2zeta12*t158;
t161=t160+t159;
t159=t1*t92;
t162=t159+t161;
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t162;
t159=t36*t162;
t161=t159+t7;
int_v_list220[34]=t161;
t7=t53*t17;
t17=t61*t162;
t159=t17+t7;
int_v_list220[33]=t159;
t7=t6*t88;
t17=t28*t40;
t88=t157+t17;
t17=t28*int_v_list001[0];
t162=t36*int_v_list000[0];
t163=t162+t17;
int_v_list010[1]=t163;
t17=t36*t163;
t162=t17+t88;
int_v_list020[2]=t162;
t17=int_v_oo2zeta12*t162;
t88=t17+t7;
t162=t1*t34;
t164=t162+t88;
int_v_list220[32]=t164;
t162=t6*t99;
t99=t28*t65;
t165=t53*int_v_list001[0];
t166=t61*int_v_list000[0];
t167=t166+t165;
int_v_list010[0]=t167;
t165=t36*t167;
t166=t165+t99;
int_v_list020[1]=t166;
t99=int_v_oo2zeta12*t166;
t165=t99+t162;
t166=t1*t89;
t168=t166+t165;
int_v_list220[31]=t168;
t165=t6*t107;
t107=t53*t65;
t166=t157+t107;
t107=t61*t167;
t157=t107+t166;
int_v_list020[0]=t157;
t107=int_v_oo2zeta12*t157;
t157=t107+t165;
t166=t1*t23;
t169=t166+t157;
int_v_list220[30]=t169;
t166=t104*t22;
int_v_list220[29]=t166;
t170=t3*t92;
t171=t104*t47;
t172=t171+t170;
int_v_list220[28]=t172;
t171=t104*t72;
int_v_list220[27]=t171;
t173=t14*t98;
t174=t104*t34;
t175=t174+t173;
int_v_list220[26]=t175;
t173=t104*t89;
t174=t3*t108;
t176=t174+t173;
int_v_list220[25]=t176;
t173=t104*t23;
int_v_list220[24]=t173;
t174=t117*t22;
int_v_list220[23]=t174;
t22=t117*t47;
int_v_list220[22]=t22;
t47=t117*t72;
t72=t170+t47;
int_v_list220[21]=t72;
t47=t117*t34;
int_v_list220[20]=t47;
t34=t117*t89;
t89=t3*t98;
t170=t89+t34;
int_v_list220[19]=t170;
t34=t14*t108;
t89=t117*t23;
t23=t89+t34;
int_v_list220[18]=t23;
t34=t5+t19;
t5=t104*t15;
t15=t5+t34;
int_v_list220[17]=t15;
t5=t3*t2;
t19=t6*t52;
t52=t19+t5;
t5=t28*t13;
t89=t36*t158;
t177=t89+t5;
int_v_list020[4]=t177;
t5=int_v_oo2zeta12*t177;
t89=t5+t52;
t52=t104*t82;
t82=t52+t89;
int_v_list220[16]=t82;
t52=t6*t77;
t77=t53*t13;
t13=t61*t158;
t53=t13+t77;
int_v_list020[3]=t53;
t13=int_v_oo2zeta12*t53;
t53=t13+t52;
t61=t104*t8;
t8=t61+t53;
int_v_list220[15]=t8;
t53=t14*t105;
t61=t7+t53;
t7=t17+t61;
t17=t104*t134;
t53=t17+t7;
int_v_list220[14]=t53;
t7=t3*t94;
t17=t162+t7;
t7=t99+t17;
t17=t104*t123;
t61=t17+t7;
int_v_list220[13]=t61;
t7=t104*t29;
t17=t157+t7;
int_v_list220[12]=t17;
t7=t104*t70;
int_v_list220[11]=t7;
t29=t104*t79;
t77=t3*t111;
t89=t77+t29;
int_v_list220[10]=t89;
t29=t104*t73;
int_v_list220[9]=t29;
t99=t14*t9;
t123=t104*t141;
t134=t123+t99;
int_v_list220[8]=t134;
t99=t3*t63;
t123=t104*t96;
t96=t123+t99;
int_v_list220[7]=t96;
t99=t104*t100;
int_v_list220[6]=t99;
t123=t117*t70;
t70=t34+t123;
int_v_list220[5]=t70;
t34=t5+t19;
t5=t117*t79;
t19=t5+t34;
int_v_list220[4]=t19;
t5=t52+t77;
t34=t13+t5;
t5=t117*t73;
t13=t5+t34;
int_v_list220[3]=t13;
t5=t117*t141;
t34=t88+t5;
int_v_list220[2]=t34;
t5=t28*t62;
t28=t3*t155;
t52=t6*t65;
t62=t52+t28;
t65=int_v_oo2zeta12*t167;
t73=t65+t62;
t62=t117*t63;
t77=t62+t73;
int_v_list210[0]=t77;
t62=t36*t77;
t36=t62+t5;
int_v_list220[1]=t36;
t5=t14*t63;
t14=t165+t5;
t5=t107+t14;
t14=t117*t100;
t62=t14+t5;
int_v_list220[0]=t62;
t5=t6*t40;
t14=int_v_oo2zeta12*t163;
t40=t14+t5;
t73=t1*t98;
t77=t73+t40;
int_v_list210[16]=t77;
t73=t65+t52;
t52=t1*t108;
t65=t52+t73;
int_v_list210[15]=t65;
t52=t104*t92;
int_v_list210[14]=t52;
t79=t104*t98;
t88=t12+t79;
int_v_list210[13]=t88;
t79=t104*t108;
int_v_list210[12]=t79;
t100=t117*t92;
int_v_list210[11]=t100;
t92=t117*t98;
int_v_list210[10]=t92;
t98=t117*t108;
t107=t12+t98;
int_v_list210[9]=t107;
t12=t160+t27;
t27=t104*t2;
t2=t27+t12;
int_v_list210[8]=t2;
t27=t3*t152;
t3=t5+t27;
t5=t14+t3;
t3=t104*t105;
t14=t3+t5;
int_v_list210[7]=t14;
t3=t104*t94;
t5=t73+t3;
int_v_list210[6]=t5;
t3=t104*t111;
int_v_list210[5]=t3;
t27=t104*t9;
t73=t28+t27;
int_v_list210[4]=t73;
t27=t104*t63;
int_v_list210[3]=t27;
t28=t117*t111;
t63=t12+t28;
int_v_list210[2]=t63;
t12=t117*t9;
t9=t40+t12;
int_v_list210[1]=t9;
t12=t6*int_v_list001[0];
t6=int_v_oo2zeta12*int_v_list000[0];
t28=t6+t12;
t6=t1*t38;
t1=t6+t28;
double**restrictxx int_v_list20=int_v_list2[0];
double*restrictxx int_v_list200=int_v_list20[0];
int_v_list200[5]=t1;
t6=t104*t38;
int_v_list200[4]=t6;
t12=t117*t38;
int_v_list200[3]=t12;
t38=t104*t152;
t40=t28+t38;
int_v_list200[2]=t40;
t38=t104*t155;
int_v_list200[1]=t38;
t94=t117*t155;
t98=t28+t94;
int_v_list200[0]=t98;
return 1;}
��������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i0303.cc������������������������������������������������������0000644�0013352�0000144�00000200065�07713556646�020130� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i0303(){
/* the cost is 3407 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
double t125;
double t126;
double t127;
double t128;
double t129;
double t130;
double t131;
double t132;
double t133;
double t134;
double t135;
double t136;
double t137;
double t138;
double t139;
double t140;
double t141;
double t142;
double t143;
double t144;
double t145;
double t146;
double t147;
double t148;
double t149;
double t150;
double t151;
double t152;
double t153;
double t154;
double t155;
double t156;
double t157;
double t158;
double t159;
double t160;
double t161;
double t162;
double t163;
double t164;
double t165;
double t166;
double t167;
double t168;
double t169;
double t170;
double t171;
double t172;
double t173;
double t174;
double t175;
double t176;
double t177;
double t178;
double t179;
double t180;
double t181;
double t182;
double t183;
double t184;
double t185;
double t186;
double t187;
double t188;
double t189;
double t190;
double t191;
double t192;
double t193;
double t194;
double t195;
double t196;
double t197;
double t198;
double t199;
double t200;
double t201;
double t202;
double t203;
double t204;
double t205;
double t206;
double t207;
double t208;
double t209;
double t210;
double t211;
double t212;
double t213;
double t214;
double t215;
double t216;
double t217;
double t218;
double t219;
double t220;
double t221;
double t222;
double t223;
double t224;
double t225;
double t226;
double t227;
double t228;
double t229;
double t230;
double t231;
double t232;
double t233;
double t234;
double t235;
double t236;
double t237;
double t238;
double t239;
double t240;
double t241;
double t242;
double t243;
double t244;
double t245;
double t246;
double t247;
double t248;
double t249;
double t250;
double t251;
double t252;
double t253;
double t254;
double t255;
double t256;
double t257;
double t258;
double t259;
double t260;
double t261;
double t262;
double t263;
double t264;
double t265;
double t266;
double t267;
double t268;
double t269;
double t270;
double t271;
double t272;
double t273;
double t274;
double t275;
double t276;
double t277;
double t278;
double t279;
double t280;
double t281;
double t282;
double t283;
double t284;
double t285;
double t286;
double t287;
double t288;
double t289;
double t290;
double t291;
double t292;
double t293;
double t294;
double t295;
double t296;
double t297;
double t298;
double t299;
double t300;
double t301;
double t302;
double t303;
double t304;
double t305;
double t306;
double t307;
double t308;
double t309;
double t310;
t1=0.5*int_v_ooze;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=int_v_W0-int_v_p340;
double*restrictxx int_v_list004=int_v_list00[4];
t4=t3*int_v_list004[0];
t5=int_v_p340-int_v_r30;
t6=t5*int_v_list003[0];
t7=t6+t4;
t4=int_v_W0-int_v_p120;
t6=t4*t7;
t8=t6+t2;
t6=t3*int_v_list003[0];
double*restrictxx int_v_list002=int_v_list00[2];
t9=t5*int_v_list002[0];
t10=t9+t6;
t6=int_v_p120-int_v_r10;
t9=t6*t10;
t11=t9+t8;
t8=2*int_v_ooze;
t9=t8*0.5;
t12=t9*t11;
t13=int_v_zeta12*int_v_ooze;
t14=int_v_oo2zeta34*t13;
t13=(-1)*t14;
t14=t13*int_v_list003[0];
t15=int_v_oo2zeta34*int_v_list002[0];
t16=t15+t14;
t14=t3*t7;
t15=t14+t16;
t14=t5*t10;
t17=t14+t15;
t14=int_v_zeta34*int_v_ooze;
t15=int_v_oo2zeta12*t14;
t14=(-1)*t15;
t15=t14*t17;
t18=t15+t12;
t12=t13*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t19=int_v_oo2zeta34*int_v_list001[0];
t20=t19+t12;
t12=t3*t10;
t19=t12+t20;
t12=t3*int_v_list002[0];
t21=t5*int_v_list001[0];
t22=t21+t12;
t12=t5*t22;
t21=t12+t19;
t12=int_v_oo2zeta12*t21;
t19=t12+t18;
t18=t9*t7;
t23=t13*int_v_list004[0];
t24=int_v_oo2zeta34*int_v_list003[0];
t25=t24+t23;
double*restrictxx int_v_list005=int_v_list00[5];
t23=t3*int_v_list005[0];
t24=t5*int_v_list004[0];
t26=t24+t23;
t23=t3*t26;
t24=t23+t25;
t23=t5*t7;
t27=t23+t24;
t23=t4*t27;
t24=t23+t18;
t18=t6*t17;
t23=t18+t24;
t18=t4*t23;
t24=t18+t19;
t18=t9*t10;
t19=t4*t17;
t28=t19+t18;
t18=t6*t21;
t19=t18+t28;
t18=t6*t19;
t28=t18+t24;
t18=int_v_ooze*3;
t24=0.5*t18;
t18=t24*t28;
t29=t24*t17;
t30=int_v_zeta12*t8;
t31=int_v_oo2zeta34*t30;
t30=t31*(-1);
t31=t30*t7;
t32=int_v_oo2zeta34*2;
t33=t32*t10;
t34=t33+t31;
t31=t3*t27;
t33=t31+t34;
t31=t5*t17;
t34=t31+t33;
t31=t4*t34;
t33=t31+t29;
t29=t30*t10;
t31=t32*t22;
t35=t31+t29;
t29=t3*t17;
t31=t29+t35;
t29=t5*t21;
t35=t29+t31;
t29=t6*t35;
t31=t29+t33;
t29=int_v_zeta34*t8;
t8=int_v_oo2zeta12*t29;
t29=(-1)*t8;
t8=t29*t31;
t33=t8+t18;
t8=t24*t21;
t18=t4*t35;
t36=t18+t8;
t8=t30*t22;
t18=t3*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t37=t5*int_v_list000[0];
t38=t37+t18;
double**restrictxx int_v_list01=int_v_list0[1];
double*restrictxx int_v_list010=int_v_list01[0];
int_v_list010[2]=t38;
t18=t32*t38;
t37=t18+t8;
t8=t3*t21;
t18=t8+t37;
t8=t13*int_v_list001[0];
t37=int_v_oo2zeta34*int_v_list000[0];
t39=t37+t8;
t8=t3*t22;
t37=t8+t39;
t8=t5*t38;
t40=t8+t37;
double**restrictxx int_v_list02=int_v_list0[2];
double*restrictxx int_v_list020=int_v_list02[0];
int_v_list020[5]=t40;
t8=t5*t40;
t37=t8+t18;
double**restrictxx int_v_list03=int_v_list0[3];
double*restrictxx int_v_list030=int_v_list03[0];
int_v_list030[9]=t37;
t8=t6*t37;
t18=t8+t36;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list13=int_v_list1[3];
double*restrictxx int_v_list130=int_v_list13[0];
int_v_list130[29]=t18;
t8=int_v_oo2zeta12*2;
t36=t8*t18;
t41=t36+t33;
t33=t24*t23;
t36=t14*t34;
t42=t36+t33;
t33=int_v_oo2zeta12*t35;
t43=t33+t42;
t42=t24*t27;
t44=t30*t26;
t45=t32*t7;
t46=t45+t44;
t44=t13*int_v_list005[0];
t45=int_v_oo2zeta34*int_v_list004[0];
t47=t45+t44;
double*restrictxx int_v_list006=int_v_list00[6];
t44=t3*int_v_list006[0];
t45=t5*int_v_list005[0];
t48=t45+t44;
t44=t3*t48;
t45=t44+t47;
t44=t5*t26;
t49=t44+t45;
t44=t3*t49;
t45=t44+t46;
t44=t5*t27;
t46=t44+t45;
t44=t4*t46;
t45=t44+t42;
t42=t6*t34;
t44=t42+t45;
t42=t4*t44;
t45=t42+t43;
t42=t6*t31;
t43=t42+t45;
t42=t4*t43;
t45=t42+t41;
t41=t24*t19;
t42=t14*t35;
t50=t42+t41;
t41=int_v_oo2zeta12*t37;
t51=t41+t50;
t50=t4*t31;
t52=t50+t51;
t50=t6*t18;
t51=t50+t52;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list23=int_v_list2[3];
double*restrictxx int_v_list230=int_v_list23[0];
int_v_list230[59]=t51;
t50=t6*t51;
t52=t50+t45;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list33=int_v_list3[3];
double*restrictxx int_v_list330=int_v_list33[0];
int_v_list330[99]=t52;
t45=int_v_W2-int_v_p342;
t50=t45*int_v_list004[0];
t53=int_v_p342-int_v_r32;
t54=t53*int_v_list003[0];
t55=t54+t50;
t50=t4*t55;
t54=t45*int_v_list003[0];
t56=t53*int_v_list002[0];
t57=t56+t54;
t54=t6*t57;
t56=t54+t50;
t50=t1*t56;
t54=t45*t7;
t58=t53*t10;
t59=t58+t54;
t54=t14*t59;
t58=t54+t50;
t60=t45*t10;
t61=t53*t22;
t62=t61+t60;
t60=int_v_oo2zeta12*t62;
t61=t60+t58;
t58=t1*t55;
t63=t45*t26;
t64=t53*t7;
t65=t64+t63;
t63=t4*t65;
t64=t63+t58;
t63=t6*t59;
t66=t63+t64;
t63=t4*t66;
t64=t63+t61;
t61=t45*t11;
t63=t1*int_v_list002[0];
t67=t4*t10;
t68=t67+t63;
t67=t6*t22;
t69=t67+t68;
t67=t53*t69;
t68=t67+t61;
t61=t6*t68;
t67=t61+t64;
t61=t9*t67;
t64=t45*t23;
t70=t53*t19;
t71=t70+t64;
t64=t29*t71;
t70=t64+t61;
t64=t45*t19;
t72=t9*t22;
t73=t4*t21;
t74=t73+t72;
t72=t6*t40;
t73=t72+t74;
double**restrictxx int_v_list12=int_v_list1[2];
double*restrictxx int_v_list120=int_v_list12[0];
int_v_list120[17]=t73;
t72=t53*t73;
t74=t72+t64;
int_v_list130[28]=t74;
t64=t8*t74;
t72=t64+t70;
t64=t9*t66;
t70=t45*t27;
t75=t53*t17;
t76=t75+t70;
t70=t14*t76;
t75=t70+t64;
t77=t45*t17;
t78=t53*t21;
t79=t78+t77;
t77=int_v_oo2zeta12*t79;
t78=t77+t75;
t75=t9*t65;
t80=t45*t49;
t81=t53*t27;
t82=t81+t80;
t80=t4*t82;
t81=t80+t75;
t80=t6*t76;
t83=t80+t81;
t80=t4*t83;
t81=t80+t78;
t78=t6*t71;
t80=t78+t81;
t78=t4*t80;
t81=t78+t72;
t72=t45*t28;
t78=t9*t69;
t84=t14*t21;
t85=t84+t78;
t78=int_v_oo2zeta12*t40;
t86=t78+t85;
t85=t4*t19;
t87=t85+t86;
t85=t6*t73;
t86=t85+t87;
double**restrictxx int_v_list22=int_v_list2[2];
double*restrictxx int_v_list220=int_v_list22[0];
int_v_list220[35]=t86;
t85=t53*t86;
t87=t85+t72;
int_v_list230[58]=t87;
t72=t6*t87;
t85=t72+t81;
int_v_list330[98]=t85;
t72=int_v_W1-int_v_p341;
t81=t72*int_v_list004[0];
t88=int_v_p341-int_v_r31;
t89=t88*int_v_list003[0];
t90=t89+t81;
t81=t4*t90;
t89=t72*int_v_list003[0];
t91=t88*int_v_list002[0];
t92=t91+t89;
t89=t6*t92;
t91=t89+t81;
t81=t1*t91;
t89=t72*t7;
t93=t88*t10;
t94=t93+t89;
t89=t14*t94;
t93=t89+t81;
t95=t72*t10;
t96=t88*t22;
t97=t96+t95;
t95=int_v_oo2zeta12*t97;
t96=t95+t93;
t93=t1*t90;
t98=t72*t26;
t99=t88*t7;
t100=t99+t98;
t98=t4*t100;
t99=t98+t93;
t98=t6*t94;
t101=t98+t99;
t98=t4*t101;
t99=t98+t96;
t96=t72*t11;
t98=t88*t69;
t102=t98+t96;
t96=t6*t102;
t98=t96+t99;
t96=t9*t98;
t99=t72*t23;
t103=t88*t19;
t104=t103+t99;
t99=t29*t104;
t103=t99+t96;
t99=t72*t19;
t105=t88*t73;
t106=t105+t99;
int_v_list130[27]=t106;
t99=t8*t106;
t105=t99+t103;
t99=t9*t101;
t103=t72*t27;
t107=t88*t17;
t108=t107+t103;
t103=t14*t108;
t107=t103+t99;
t109=t72*t17;
t110=t88*t21;
t111=t110+t109;
t109=int_v_oo2zeta12*t111;
t110=t109+t107;
t107=t9*t100;
t112=t72*t49;
t113=t88*t27;
t114=t113+t112;
t112=t4*t114;
t113=t112+t107;
t112=t6*t108;
t115=t112+t113;
t112=t4*t115;
t113=t112+t110;
t110=t6*t104;
t112=t110+t113;
t110=t4*t112;
t113=t110+t105;
t105=t72*t28;
t110=t88*t86;
t116=t110+t105;
int_v_list230[57]=t116;
t105=t6*t116;
t110=t105+t113;
int_v_list330[97]=t110;
t105=t45*t55;
t113=t16+t105;
t105=t53*t57;
t117=t105+t113;
t105=t14*t117;
t113=t45*t57;
t118=t20+t113;
t113=t45*int_v_list002[0];
t119=t53*int_v_list001[0];
t120=t119+t113;
t113=t53*t120;
t119=t113+t118;
t113=int_v_oo2zeta12*t119;
t118=t113+t105;
t121=t45*int_v_list005[0];
t122=t53*int_v_list004[0];
t123=t122+t121;
t121=t45*t123;
t122=t25+t121;
t121=t53*t55;
t124=t121+t122;
t121=t4*t124;
t122=t6*t117;
t125=t122+t121;
t121=t4*t125;
t122=t121+t118;
t121=t4*t117;
t126=t6*t119;
t127=t126+t121;
t121=t6*t127;
t126=t121+t122;
t121=t1*t126;
t122=t1*t117;
t128=t13*t7;
t129=int_v_oo2zeta34*t10;
t130=t129+t128;
t128=t45*t65;
t129=t128+t130;
t128=t53*t59;
t131=t128+t129;
t128=t4*t131;
t129=t128+t122;
t128=t13*t10;
t132=int_v_oo2zeta34*t22;
t133=t132+t128;
t128=t45*t59;
t132=t128+t133;
t128=t53*t62;
t134=t128+t132;
t128=t6*t134;
t132=t128+t129;
t128=t29*t132;
t129=t128+t121;
t128=t1*t119;
t135=t4*t134;
t136=t135+t128;
t135=t13*t22;
t137=int_v_oo2zeta34*t38;
t138=t137+t135;
t135=t45*t62;
t137=t135+t138;
t135=t45*t22;
t139=t53*t38;
t140=t139+t135;
int_v_list020[4]=t140;
t135=t53*t140;
t139=t135+t137;
int_v_list030[6]=t139;
t135=t6*t139;
t137=t135+t136;
int_v_list130[26]=t137;
t135=t8*t137;
t136=t135+t129;
t129=t1*t125;
t135=t14*t131;
t141=t135+t129;
t142=int_v_oo2zeta12*t134;
t143=t142+t141;
t141=t1*t124;
t144=t13*t26;
t145=int_v_oo2zeta34*t7;
t146=t145+t144;
t144=t45*t48;
t145=t53*t26;
t147=t145+t144;
t144=t45*t147;
t145=t144+t146;
t144=t53*t65;
t147=t144+t145;
t144=t4*t147;
t145=t144+t141;
t144=t6*t131;
t148=t144+t145;
t144=t4*t148;
t145=t144+t143;
t143=t6*t132;
t144=t143+t145;
t143=t4*t144;
t145=t143+t136;
t136=t1*t127;
t143=t14*t134;
t149=t143+t136;
t150=int_v_oo2zeta12*t139;
t151=t150+t149;
t149=t4*t132;
t152=t149+t151;
t149=t6*t137;
t151=t149+t152;
int_v_list230[56]=t151;
t149=t6*t151;
t152=t149+t145;
int_v_list330[96]=t152;
t145=t45*t90;
t149=t53*t92;
t153=t149+t145;
t145=t14*t153;
t149=t45*t92;
t154=t72*int_v_list002[0];
t155=t88*int_v_list001[0];
t156=t155+t154;
t154=t53*t156;
t155=t154+t149;
t149=int_v_oo2zeta12*t155;
t154=t149+t145;
t157=t72*int_v_list005[0];
t158=t88*int_v_list004[0];
t159=t158+t157;
t157=t45*t159;
t158=t53*t90;
t160=t158+t157;
t157=t4*t160;
t158=t6*t153;
t161=t158+t157;
t157=t4*t161;
t158=t157+t154;
t154=t4*t153;
t157=t6*t155;
t162=t157+t154;
t154=t6*t162;
t157=t154+t158;
t154=t1*t157;
t158=t45*t101;
t163=t53*t102;
t164=t163+t158;
t158=t29*t164;
t163=t158+t154;
t154=t45*t102;
t158=t72*t69;
t165=t1*int_v_list001[0];
t166=t4*t22;
t167=t166+t165;
t166=t6*t38;
t168=t166+t167;
double**restrictxx int_v_list11=int_v_list1[1];
double*restrictxx int_v_list110=int_v_list11[0];
int_v_list110[8]=t168;
t166=t88*t168;
t167=t166+t158;
int_v_list120[15]=t167;
t158=t53*t167;
t166=t158+t154;
int_v_list130[25]=t166;
t154=t8*t166;
t158=t154+t163;
t154=t1*t161;
t163=t45*t100;
t169=t53*t94;
t170=t169+t163;
t163=t14*t170;
t169=t163+t154;
t154=t45*t94;
t171=t53*t97;
t172=t171+t154;
t154=int_v_oo2zeta12*t172;
t171=t154+t169;
t169=t1*t160;
t173=t72*t48;
t48=t88*t26;
t26=t48+t173;
t48=t45*t26;
t173=t53*t100;
t174=t173+t48;
t48=t4*t174;
t173=t48+t169;
t48=t6*t170;
t169=t48+t173;
t48=t4*t169;
t173=t48+t171;
t48=t6*t164;
t171=t48+t173;
t48=t4*t171;
t173=t48+t158;
t48=t45*t98;
t158=t4*int_v_list003[0];
t175=t6*int_v_list002[0];
t176=t175+t158;
t158=t1*t176;
t175=t14*t10;
t177=t175+t158;
t178=int_v_oo2zeta12*t22;
t179=t178+t177;
t177=t4*t11;
t180=t177+t179;
t177=t6*t69;
t179=t177+t180;
t177=t72*t179;
t180=t4*int_v_list002[0];
t181=t6*int_v_list001[0];
t182=t181+t180;
t180=t9*t182;
t181=t14*int_v_list002[0];
t183=int_v_oo2zeta12*int_v_list001[0];
t184=t183+t181;
t181=t4*t176;
t183=t181+t184;
t181=t6*t182;
t185=t181+t183;
t181=t3*t185;
t183=t181+t180;
t180=t14*int_v_list001[0];
t181=int_v_oo2zeta12*int_v_list000[0];
t186=t181+t180;
t180=t4*t182;
t181=t180+t186;
t180=t4*int_v_list001[0];
t187=t6*int_v_list000[0];
t188=t187+t180;
double**restrictxx int_v_list10=int_v_list1[0];
double*restrictxx int_v_list100=int_v_list10[0];
int_v_list100[2]=t188;
t180=t6*t188;
t187=t180+t181;
double**restrictxx int_v_list20=int_v_list2[0];
double*restrictxx int_v_list200=int_v_list20[0];
int_v_list200[5]=t187;
t180=t5*t187;
t181=t180+t183;
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t181;
t180=t88*t181;
t183=t180+t177;
int_v_list220[33]=t183;
t177=t53*t183;
t180=t177+t48;
int_v_list230[55]=t180;
t48=t6*t180;
t177=t48+t173;
int_v_list330[95]=t177;
t48=t72*t90;
t173=t16+t48;
t16=t88*t92;
t48=t16+t173;
t16=t14*t48;
t173=t72*t92;
t189=t20+t173;
t20=t88*t156;
t173=t20+t189;
t20=int_v_oo2zeta12*t173;
t189=t20+t16;
t190=t72*t159;
t191=t25+t190;
t25=t88*t90;
t190=t25+t191;
t25=t4*t190;
t191=t6*t48;
t192=t191+t25;
t25=t4*t192;
t191=t25+t189;
t25=t4*t48;
t193=t6*t173;
t194=t193+t25;
t25=t6*t194;
t193=t25+t191;
t25=t1*t193;
t191=t1*t48;
t195=t72*t100;
t196=t130+t195;
t130=t88*t94;
t195=t130+t196;
t130=t4*t195;
t196=t130+t191;
t130=t72*t94;
t191=t133+t130;
t130=t88*t97;
t133=t130+t191;
t130=t6*t133;
t191=t130+t196;
t130=t29*t191;
t196=t130+t25;
t130=t1*t173;
t197=t4*t133;
t198=t197+t130;
t197=t72*t97;
t199=t138+t197;
t138=t72*t22;
t197=t88*t38;
t200=t197+t138;
int_v_list020[3]=t200;
t138=t88*t200;
t197=t138+t199;
int_v_list030[4]=t197;
t138=t6*t197;
t199=t138+t198;
int_v_list130[24]=t199;
t138=t8*t199;
t198=t138+t196;
t138=t1*t192;
t196=t14*t195;
t201=t196+t138;
t202=int_v_oo2zeta12*t133;
t203=t202+t201;
t201=t1*t190;
t204=t72*t26;
t205=t146+t204;
t146=t88*t100;
t204=t146+t205;
t146=t4*t204;
t205=t146+t201;
t146=t6*t195;
t201=t146+t205;
t146=t4*t201;
t205=t146+t203;
t146=t6*t191;
t203=t146+t205;
t146=t4*t203;
t205=t146+t198;
t146=t1*t194;
t198=t14*t133;
t206=t198+t146;
t207=int_v_oo2zeta12*t197;
t208=t207+t206;
t206=t4*t191;
t209=t206+t208;
t206=t6*t199;
t208=t206+t209;
int_v_list230[54]=t208;
t206=t6*t208;
t209=t206+t205;
int_v_list330[94]=t209;
t205=t30*t55;
t206=t32*t57;
t210=t206+t205;
t205=t45*t124;
t206=t205+t210;
t205=t53*t117;
t210=t205+t206;
t205=t4*t210;
t206=t30*t57;
t211=t32*t120;
t212=t211+t206;
t206=t45*t117;
t211=t206+t212;
t206=t53*t119;
t212=t206+t211;
t206=t6*t212;
t211=t206+t205;
t205=t29*t211;
t206=t4*t212;
t213=t30*t120;
t214=t45*int_v_list001[0];
t215=t53*int_v_list000[0];
t216=t215+t214;
int_v_list010[1]=t216;
t214=t32*t216;
t215=t214+t213;
t213=t45*t119;
t214=t213+t215;
t213=t45*t120;
t215=t39+t213;
t213=t53*t216;
t217=t213+t215;
int_v_list020[2]=t217;
t213=t53*t217;
t215=t213+t214;
int_v_list030[3]=t215;
t213=t6*t215;
t214=t213+t206;
int_v_list130[23]=t214;
t206=t8*t214;
t213=t206+t205;
t205=t14*t210;
t206=int_v_oo2zeta12*t212;
t218=t206+t205;
t219=t30*t123;
t220=t32*t55;
t221=t220+t219;
t219=t45*int_v_list006[0];
t220=t53*int_v_list005[0];
t222=t220+t219;
t219=t45*t222;
t220=t47+t219;
t219=t53*t123;
t123=t219+t220;
t219=t45*t123;
t123=t219+t221;
t219=t53*t124;
t220=t219+t123;
t123=t4*t220;
t219=t6*t210;
t221=t219+t123;
t123=t4*t221;
t219=t123+t218;
t123=t6*t211;
t222=t123+t219;
t123=t4*t222;
t219=t123+t213;
t123=t14*t212;
t213=int_v_oo2zeta12*t215;
t223=t213+t123;
t224=t4*t211;
t225=t224+t223;
t224=t6*t214;
t226=t224+t225;
int_v_list230[53]=t226;
t224=t6*t226;
t225=t224+t219;
int_v_list330[93]=t225;
t219=t13*t90;
t224=int_v_oo2zeta34*t92;
t227=t224+t219;
t219=t45*t160;
t224=t219+t227;
t219=t53*t153;
t227=t219+t224;
t219=t4*t227;
t224=t13*t92;
t228=int_v_oo2zeta34*t156;
t229=t228+t224;
t224=t45*t153;
t228=t224+t229;
t224=t53*t155;
t229=t224+t228;
t224=t6*t229;
t228=t224+t219;
t219=t29*t228;
t224=t4*t229;
t230=t13*t156;
t231=t72*int_v_list001[0];
t232=t88*int_v_list000[0];
t233=t232+t231;
int_v_list010[0]=t233;
t231=int_v_oo2zeta34*t233;
t232=t231+t230;
t230=t45*t155;
t231=t230+t232;
t230=t45*t156;
t232=t53*t233;
t234=t232+t230;
int_v_list020[1]=t234;
t230=t53*t234;
t232=t230+t231;
int_v_list030[2]=t232;
t230=t6*t232;
t231=t230+t224;
int_v_list130[22]=t231;
t224=t8*t231;
t230=t224+t219;
t219=t14*t227;
t224=int_v_oo2zeta12*t229;
t235=t224+t219;
t236=t13*t159;
t13=int_v_oo2zeta34*t90;
t237=t13+t236;
t13=t72*int_v_list006[0];
t236=t88*int_v_list005[0];
t238=t236+t13;
t13=t45*t238;
t236=t53*t159;
t239=t236+t13;
t13=t45*t239;
t236=t13+t237;
t13=t53*t160;
t237=t13+t236;
t13=t4*t237;
t236=t6*t227;
t239=t236+t13;
t13=t4*t239;
t236=t13+t235;
t13=t6*t228;
t235=t13+t236;
t13=t4*t235;
t236=t13+t230;
t13=t14*t229;
t230=int_v_oo2zeta12*t232;
t240=t230+t13;
t241=t4*t228;
t242=t241+t240;
t240=t6*t231;
t241=t240+t242;
int_v_list230[52]=t241;
t240=t6*t241;
t242=t240+t236;
int_v_list330[92]=t242;
t236=t45*t190;
t240=t53*t48;
t243=t240+t236;
t236=t4*t243;
t240=t45*t48;
t244=t53*t173;
t245=t244+t240;
t240=t6*t245;
t244=t240+t236;
t236=t29*t244;
t240=t4*t245;
t246=t45*t173;
t247=t72*t156;
t248=t39+t247;
t39=t88*t233;
t247=t39+t248;
int_v_list020[0]=t247;
t39=t53*t247;
t248=t39+t246;
int_v_list030[1]=t248;
t39=t6*t248;
t246=t39+t240;
int_v_list130[21]=t246;
t39=t8*t246;
t240=t39+t236;
t39=t14*t243;
t236=int_v_oo2zeta12*t245;
t249=t236+t39;
t250=t72*t238;
t238=t47+t250;
t47=t88*t159;
t250=t47+t238;
t47=t45*t250;
t238=t53*t190;
t251=t238+t47;
t47=t4*t251;
t238=t6*t243;
t252=t238+t47;
t47=t4*t252;
t238=t47+t249;
t47=t6*t244;
t249=t47+t238;
t47=t4*t249;
t238=t47+t240;
t47=t45*t193;
t240=t14*t173;
t253=int_v_oo2zeta12*t247;
t254=t253+t240;
t255=t4*t194;
t256=t255+t254;
t255=t4*t173;
t257=t6*t247;
t258=t257+t255;
int_v_list120[12]=t258;
t255=t6*t258;
t257=t255+t256;
int_v_list220[30]=t257;
t255=t53*t257;
t256=t255+t47;
int_v_list230[51]=t256;
t47=t6*t256;
t255=t47+t238;
int_v_list330[91]=t255;
t47=t30*t90;
t238=t32*t92;
t259=t238+t47;
t47=t72*t190;
t238=t47+t259;
t47=t88*t48;
t259=t47+t238;
t47=t4*t259;
t238=t30*t92;
t260=t32*t156;
t261=t260+t238;
t238=t72*t48;
t260=t238+t261;
t238=t88*t173;
t261=t238+t260;
t238=t6*t261;
t260=t238+t47;
t47=t29*t260;
t238=t4*t261;
t262=t30*t156;
t263=t32*t233;
t264=t263+t262;
t262=t72*t173;
t263=t262+t264;
t262=t88*t247;
t264=t262+t263;
int_v_list030[0]=t264;
t262=t6*t264;
t263=t262+t238;
int_v_list130[20]=t263;
t238=t8*t263;
t262=t238+t47;
t47=t14*t259;
t238=int_v_oo2zeta12*t261;
t265=t238+t47;
t266=t30*t159;
t30=t32*t90;
t32=t30+t266;
t30=t72*t250;
t159=t30+t32;
t30=t88*t190;
t32=t30+t159;
t30=t4*t32;
t159=t6*t259;
t266=t159+t30;
t30=t4*t266;
t159=t30+t265;
t30=t6*t260;
t267=t30+t159;
t30=t4*t267;
t159=t30+t262;
t30=t14*t261;
t262=int_v_oo2zeta12*t264;
t268=t262+t30;
t269=t4*t260;
t270=t269+t268;
t269=t6*t263;
t271=t269+t270;
int_v_list230[50]=t271;
t269=t6*t271;
t270=t269+t159;
int_v_list330[90]=t270;
t159=int_v_W2-int_v_p122;
t269=t159*t43;
t272=int_v_p122-int_v_r12;
t273=t272*t51;
t274=t273+t269;
int_v_list330[89]=t274;
t269=t1*t28;
t273=t159*t80;
t275=t273+t269;
t273=t272*t87;
t276=t273+t275;
int_v_list330[88]=t276;
t273=t159*t112;
t275=t272*t116;
t277=t275+t273;
int_v_list330[87]=t277;
t273=t159*t144;
t275=t61+t273;
t61=t272*t151;
t273=t61+t275;
int_v_list330[86]=t273;
t61=t1*t98;
t275=t159*t171;
t278=t275+t61;
t61=t272*t180;
t275=t61+t278;
int_v_list330[85]=t275;
t61=t159*t203;
t278=t272*t208;
t279=t278+t61;
int_v_list330[84]=t279;
t61=t24*t126;
t278=t159*t222;
t280=t278+t61;
t61=t272*t226;
t278=t61+t280;
int_v_list330[83]=t278;
t61=t9*t157;
t280=t159*t235;
t281=t280+t61;
t280=t272*t241;
t282=t280+t281;
int_v_list330[82]=t282;
t280=t159*t249;
t281=t25+t280;
t25=t272*t256;
t280=t25+t281;
int_v_list330[81]=t280;
t25=t159*t267;
t281=t272*t271;
t283=t281+t25;
int_v_list330[80]=t283;
t25=int_v_W1-int_v_p121;
t281=t43*t25;
t43=int_v_p121-int_v_r11;
t284=t43*t51;
t51=t284+t281;
int_v_list330[79]=t51;
t281=t25*t80;
t80=t43*t87;
t87=t80+t281;
int_v_list330[78]=t87;
t80=t25*t112;
t112=t269+t80;
t80=t43*t116;
t116=t80+t112;
int_v_list330[77]=t116;
t80=t25*t144;
t112=t43*t151;
t144=t112+t80;
int_v_list330[76]=t144;
t80=t25*t171;
t112=t1*t67;
t151=t112+t80;
t80=t43*t180;
t112=t80+t151;
int_v_list330[75]=t112;
t80=t25*t203;
t151=t96+t80;
t80=t43*t208;
t96=t80+t151;
int_v_list330[74]=t96;
t80=t25*t222;
t151=t43*t226;
t171=t151+t80;
int_v_list330[73]=t171;
t80=t25*t235;
t151=t121+t80;
t80=t43*t241;
t121=t80+t151;
int_v_list330[72]=t121;
t80=t25*t249;
t151=t61+t80;
t61=t43*t256;
t80=t61+t151;
int_v_list330[71]=t80;
t61=t24*t193;
t151=t25*t267;
t180=t151+t61;
t61=t43*t271;
t151=t61+t180;
int_v_list330[70]=t151;
t61=t14*t31;
t180=int_v_oo2zeta12*t18;
t203=t180+t61;
t61=t159*t44;
t180=t272*t31;
t208=t180+t61;
t61=t159*t208;
t180=t61+t203;
t61=t159*t31;
t208=t272*t18;
t222=t208+t61;
int_v_list230[49]=t222;
t61=t272*t222;
t208=t61+t180;
int_v_list330[69]=t208;
t61=t159*t23;
t180=t272*t19;
t222=t180+t61;
t61=t1*t222;
t180=t14*t71;
t226=t180+t61;
t61=int_v_oo2zeta12*t74;
t235=t61+t226;
t226=t1*t23;
t241=t159*t83;
t249=t241+t226;
t241=t272*t71;
t256=t241+t249;
t241=t159*t256;
t249=t241+t235;
t235=t1*t19;
t241=t159*t71;
t256=t241+t235;
t241=t272*t74;
t267=t241+t256;
int_v_list230[48]=t267;
t241=t272*t267;
t256=t241+t249;
int_v_list330[68]=t256;
t241=t14*t104;
t249=int_v_oo2zeta12*t106;
t267=t249+t241;
t269=t159*t115;
t271=t272*t104;
t281=t271+t269;
t269=t159*t281;
t271=t269+t267;
t267=t159*t104;
t269=t272*t106;
t281=t269+t267;
int_v_list230[47]=t281;
t267=t272*t281;
t269=t267+t271;
int_v_list330[67]=t269;
t267=t1*t11;
t271=t159*t66;
t281=t271+t267;
t271=t272*t68;
t284=t271+t281;
t271=t9*t284;
t281=t14*t132;
t285=t281+t271;
t271=int_v_oo2zeta12*t137;
t286=t271+t285;
t285=t159*t148;
t287=t64+t285;
t64=t272*t132;
t285=t64+t287;
t64=t159*t285;
t285=t64+t286;
t64=t159*t132;
t286=t9*t68;
t287=t286+t64;
t64=t272*t137;
t286=t64+t287;
int_v_list230[46]=t286;
t64=t272*t286;
t286=t64+t285;
int_v_list330[66]=t286;
t64=t159*t101;
t285=t272*t102;
t287=t285+t64;
t64=t1*t287;
t285=t14*t164;
t288=t285+t64;
t64=int_v_oo2zeta12*t166;
t289=t64+t288;
t288=t1*t101;
t290=t159*t169;
t291=t290+t288;
t288=t272*t164;
t290=t288+t291;
t288=t159*t290;
t290=t288+t289;
t288=t1*t102;
t289=t159*t164;
t291=t289+t288;
t288=t272*t166;
t166=t288+t291;
int_v_list230[45]=t166;
t288=t272*t166;
t166=t288+t290;
int_v_list330[65]=t166;
t288=t14*t191;
t289=int_v_oo2zeta12*t199;
t290=t289+t288;
t291=t159*t201;
t292=t272*t191;
t293=t292+t291;
t291=t159*t293;
t292=t291+t290;
t290=t159*t191;
t291=t272*t199;
t293=t291+t290;
int_v_list230[44]=t293;
t290=t272*t293;
t291=t290+t292;
int_v_list330[64]=t291;
t290=t9*t56;
t292=t159*t125;
t293=t292+t290;
t290=t272*t127;
t292=t290+t293;
t290=t24*t292;
t293=t14*t211;
t294=t293+t290;
t290=int_v_oo2zeta12*t214;
t295=t290+t294;
t294=t24*t125;
t296=t159*t221;
t297=t296+t294;
t294=t272*t211;
t296=t294+t297;
t294=t159*t296;
t296=t294+t295;
t294=t24*t127;
t295=t159*t211;
t297=t295+t294;
t294=t272*t214;
t295=t294+t297;
int_v_list230[43]=t295;
t294=t272*t295;
t295=t294+t296;
int_v_list330[63]=t295;
t294=t159*t161;
t296=t81+t294;
t81=t272*t162;
t294=t81+t296;
t81=t9*t294;
t296=t14*t228;
t297=t296+t81;
t81=int_v_oo2zeta12*t231;
t298=t81+t297;
t297=t9*t161;
t299=t159*t239;
t300=t299+t297;
t299=t272*t228;
t301=t299+t300;
t299=t159*t301;
t300=t299+t298;
t298=t9*t162;
t299=t159*t228;
t301=t299+t298;
t298=t272*t231;
t299=t298+t301;
int_v_list230[42]=t299;
t298=t272*t299;
t299=t298+t300;
int_v_list330[62]=t299;
t298=t159*t192;
t300=t272*t194;
t301=t300+t298;
t298=t1*t301;
t300=t14*t244;
t302=t300+t298;
t298=int_v_oo2zeta12*t246;
t303=t298+t302;
t302=t159*t252;
t304=t138+t302;
t138=t272*t244;
t302=t138+t304;
t138=t159*t302;
t302=t138+t303;
t138=t159*t244;
t303=t146+t138;
t138=t272*t246;
t146=t138+t303;
int_v_list230[41]=t146;
t138=t272*t146;
t146=t138+t302;
int_v_list330[61]=t146;
t138=t14*t260;
t246=int_v_oo2zeta12*t263;
t302=t246+t138;
t303=t159*t266;
t304=t272*t260;
t305=t304+t303;
t303=t159*t305;
t304=t303+t302;
t302=t159*t260;
t303=t272*t263;
t305=t303+t302;
int_v_list230[40]=t305;
t302=t272*t305;
t303=t302+t304;
int_v_list330[60]=t303;
t302=t25*t44;
t44=t43*t31;
t304=t44+t302;
t44=t159*t304;
t302=t25*t31;
t31=t43*t18;
t18=t31+t302;
int_v_list230[39]=t18;
t31=t272*t18;
t302=t31+t44;
int_v_list330[59]=t302;
t31=t25*t23;
t23=t43*t19;
t44=t23+t31;
t23=t1*t44;
t31=t25*t83;
t83=t43*t71;
t305=t83+t31;
t31=t159*t305;
t83=t31+t23;
t31=t25*t71;
t71=t43*t74;
t74=t71+t31;
int_v_list230[38]=t74;
t31=t272*t74;
t71=t31+t83;
int_v_list330[58]=t71;
t31=t25*t115;
t83=t226+t31;
t31=t43*t104;
t115=t31+t83;
t31=t159*t115;
t83=t25*t104;
t104=t235+t83;
t83=t43*t106;
t106=t83+t104;
int_v_list230[37]=t106;
t83=t272*t106;
t104=t83+t31;
int_v_list330[57]=t104;
t31=t25*t66;
t83=t43*t68;
t226=t83+t31;
t31=t9*t226;
t83=t25*t148;
t148=t43*t132;
t235=t148+t83;
t83=t159*t235;
t148=t83+t31;
t31=t25*t132;
t83=t43*t137;
t132=t83+t31;
int_v_list230[36]=t132;
t31=t272*t132;
t83=t31+t148;
int_v_list330[56]=t83;
t31=t25*t101;
t101=t267+t31;
t31=t43*t102;
t137=t31+t101;
t31=t1*t137;
t101=t25*t169;
t148=t1*t66;
t66=t148+t101;
t101=t43*t164;
t148=t101+t66;
t66=t159*t148;
t101=t66+t31;
t31=t45*t137;
t66=t25*t102;
t164=t1*t69;
t169=t164+t66;
t66=t43*t167;
t267=t66+t169;
int_v_list220[21]=t267;
t66=t53*t267;
t169=t66+t31;
int_v_list230[35]=t169;
t31=t272*t169;
t66=t31+t101;
int_v_list330[55]=t66;
t31=t25*t201;
t101=t99+t31;
t31=t43*t191;
t99=t31+t101;
t31=t159*t99;
t101=t25*t191;
t191=t9*t102;
t201=t191+t101;
t101=t43*t199;
t191=t101+t201;
int_v_list230[34]=t191;
t101=t272*t191;
t199=t101+t31;
int_v_list330[54]=t199;
t31=t25*t125;
t101=t43*t127;
t125=t101+t31;
t31=t24*t125;
t101=t25*t221;
t201=t43*t211;
t221=t201+t101;
t101=t159*t221;
t201=t101+t31;
t31=t25*t211;
t101=t43*t214;
t211=t101+t31;
int_v_list230[33]=t211;
t31=t272*t211;
t101=t31+t201;
int_v_list330[53]=t101;
t31=t25*t161;
t161=t50+t31;
t31=t43*t162;
t50=t31+t161;
t31=t9*t50;
t161=t25*t239;
t201=t129+t161;
t129=t43*t228;
t161=t129+t201;
t129=t159*t161;
t201=t129+t31;
t129=t25*t228;
t214=t136+t129;
t129=t43*t231;
t136=t129+t214;
int_v_list230[32]=t136;
t129=t272*t136;
t214=t129+t201;
int_v_list330[52]=t214;
t129=t9*t91;
t201=t25*t192;
t228=t201+t129;
t129=t43*t194;
t201=t129+t228;
t129=t1*t201;
t228=t25*t252;
t231=t297+t228;
t228=t43*t244;
t239=t228+t231;
t228=t159*t239;
t231=t228+t129;
t129=t45*t201;
t228=t4*t92;
t244=t6*t156;
t252=t244+t228;
t228=t9*t252;
t244=t25*t194;
t297=t244+t228;
t228=t43*t258;
t244=t228+t297;
int_v_list220[18]=t244;
t228=t53*t244;
t297=t228+t129;
int_v_list230[31]=t297;
t129=t272*t297;
t228=t129+t231;
int_v_list330[51]=t228;
t129=t24*t192;
t192=t25*t266;
t231=t192+t129;
t129=t43*t260;
t192=t129+t231;
t129=t159*t192;
t231=t24*t194;
t266=t25*t260;
t260=t266+t231;
t231=t43*t263;
t263=t231+t260;
int_v_list230[30]=t263;
t231=t272*t263;
t260=t231+t129;
int_v_list330[50]=t260;
t129=t25*t304;
t231=t203+t129;
t129=t43*t18;
t18=t129+t231;
int_v_list330[49]=t18;
t129=t61+t180;
t61=t25*t305;
t180=t61+t129;
t61=t43*t74;
t74=t61+t180;
int_v_list330[48]=t74;
t61=t241+t23;
t23=t249+t61;
t61=t25*t115;
t115=t61+t23;
t23=t43*t106;
t61=t23+t115;
int_v_list330[47]=t61;
t23=t271+t281;
t106=t25*t235;
t115=t106+t23;
t23=t43*t132;
t106=t23+t115;
int_v_list330[46]=t106;
t23=t1*t226;
t115=t285+t23;
t23=t64+t115;
t64=t25*t148;
t115=t64+t23;
t23=t43*t169;
t64=t23+t115;
int_v_list330[45]=t64;
t23=t9*t137;
t115=t288+t23;
t23=t289+t115;
t115=t25*t99;
t99=t115+t23;
t23=t43*t191;
t115=t23+t99;
int_v_list330[44]=t115;
t23=t290+t293;
t99=t25*t221;
t129=t99+t23;
t23=t43*t211;
t99=t23+t129;
int_v_list330[43]=t99;
t23=t1*t125;
t129=t296+t23;
t23=t81+t129;
t81=t25*t161;
t129=t81+t23;
t23=t43*t136;
t81=t23+t129;
int_v_list330[42]=t81;
t23=t300+t31;
t31=t298+t23;
t23=t25*t239;
t129=t23+t31;
t23=t43*t297;
t31=t23+t129;
int_v_list330[41]=t31;
t23=t24*t201;
t129=t138+t23;
t23=t246+t129;
t129=t25*t192;
t132=t129+t23;
t23=t43*t263;
t129=t23+t132;
int_v_list330[40]=t129;
t23=t159*t34;
t132=t272*t35;
t136=t132+t23;
t23=t29*t136;
t132=t159*t35;
t138=t272*t37;
t148=t138+t132;
int_v_list130[19]=t148;
t132=t8*t148;
t138=t132+t23;
t23=t33+t36;
t33=t159*t46;
t36=t272*t34;
t132=t36+t33;
t33=t159*t132;
t36=t33+t23;
t33=t272*t136;
t132=t33+t36;
t33=t159*t132;
t36=t33+t138;
t33=t41+t42;
t41=t159*t136;
t42=t41+t33;
t41=t272*t148;
t132=t41+t42;
int_v_list230[29]=t132;
t41=t272*t132;
t42=t41+t36;
int_v_list330[39]=t42;
t36=t12+t15;
t12=t159*t27;
t15=t272*t17;
t41=t15+t12;
t12=t159*t41;
t15=t12+t36;
t12=t159*t17;
t132=t272*t21;
t136=t132+t12;
t12=t272*t136;
t132=t12+t15;
t12=t24*t132;
t15=t29*t41;
t138=t8*t136;
t148=t138+t15;
t15=t14*t27;
t138=int_v_oo2zeta12*t17;
t161=t138+t15;
t15=t159*t49;
t49=t272*t27;
t138=t49+t15;
t15=t159*t138;
t49=t15+t161;
t15=t272*t41;
t41=t15+t49;
t15=t159*t41;
t41=t15+t148;
t15=t272*t132;
t49=t15+t41;
t15=t45*t49;
t41=t15+t12;
t12=t29*t136;
t15=t159*t21;
t138=t272*t40;
t148=t138+t15;
int_v_list120[11]=t148;
t15=t8*t148;
t138=t15+t12;
t12=t159*t132;
t15=t12+t138;
t12=t78+t84;
t78=t159*t136;
t84=t78+t12;
t78=t272*t148;
t138=t78+t84;
int_v_list220[17]=t138;
t78=t272*t138;
t84=t78+t15;
double**restrictxx int_v_list32=int_v_list3[2];
double*restrictxx int_v_list320=int_v_list32[0];
int_v_list320[23]=t84;
t15=t53*t84;
t78=t15+t41;
int_v_list330[38]=t78;
t15=t72*t49;
t41=t88*t84;
t49=t41+t15;
int_v_list330[37]=t49;
t15=t159*t7;
t41=t272*t10;
t84=t41+t15;
t15=t1*t84;
t41=t54+t15;
t15=t60+t41;
t41=t159*t65;
t148=t1*t7;
t161=t148+t41;
t41=t272*t59;
t169=t41+t161;
t41=t159*t169;
t161=t41+t15;
t15=t159*t59;
t41=t1*t10;
t180=t41+t15;
t15=t272*t62;
t191=t15+t180;
t15=t272*t191;
t180=t15+t161;
t15=t9*t180;
t161=t159*t131;
t192=t9*t59;
t203=t192+t161;
t161=t272*t134;
t192=t161+t203;
t161=t29*t192;
t203=t161+t15;
t15=t159*t134;
t161=t9*t62;
t211=t161+t15;
t15=t272*t139;
t161=t15+t211;
int_v_list130[16]=t161;
t15=t8*t161;
t211=t15+t203;
t15=t9*t169;
t169=t135+t15;
t15=t142+t169;
t169=t159*t147;
t203=t75+t169;
t75=t272*t131;
t169=t75+t203;
t75=t159*t169;
t169=t75+t15;
t15=t272*t192;
t75=t15+t169;
t15=t159*t75;
t75=t15+t211;
t15=t9*t191;
t169=t143+t15;
t15=t150+t169;
t169=t159*t192;
t192=t169+t15;
t15=t272*t161;
t161=t15+t192;
int_v_list230[26]=t161;
t15=t272*t161;
t161=t15+t75;
int_v_list330[36]=t161;
t15=t95+t89;
t75=t159*t100;
t169=t272*t94;
t192=t169+t75;
t75=t159*t192;
t169=t75+t15;
t15=t159*t94;
t75=t272*t97;
t203=t75+t15;
t15=t272*t203;
t75=t15+t169;
t15=t24*t75;
t169=t29*t192;
t211=t8*t203;
t221=t211+t169;
t169=t14*t100;
t211=int_v_oo2zeta12*t94;
t231=t211+t169;
t169=t159*t26;
t26=t272*t100;
t211=t26+t169;
t26=t159*t211;
t169=t26+t231;
t26=t272*t192;
t192=t26+t169;
t26=t159*t192;
t169=t26+t221;
t26=t272*t75;
t192=t26+t169;
t26=t45*t192;
t169=t26+t15;
t15=t29*t203;
t26=t159*t97;
t192=t272*t200;
t211=t192+t26;
int_v_list120[9]=t211;
t26=t8*t211;
t192=t26+t15;
t15=t159*t75;
t26=t15+t192;
t15=t178+t175;
t175=t159*t84;
t84=t175+t15;
t175=t159*t10;
t178=t272*t22;
t192=t178+t175;
t175=t272*t192;
t178=t175+t84;
t84=t72*t178;
t175=t159*int_v_list003[0];
t211=t272*int_v_list002[0];
t221=t211+t175;
t175=t159*t221;
t211=t184+t175;
t175=t159*int_v_list002[0];
t231=t272*int_v_list001[0];
t235=t231+t175;
t175=t272*t235;
t231=t175+t211;
t175=t3*t231;
t211=t159*t235;
t239=t186+t211;
t211=t159*int_v_list001[0];
t241=t272*int_v_list000[0];
t246=t241+t211;
int_v_list100[1]=t246;
t211=t272*t246;
t241=t211+t239;
int_v_list200[2]=t241;
t211=t5*t241;
t239=t211+t175;
int_v_list210[8]=t239;
t175=t88*t239;
t211=t175+t84;
int_v_list220[15]=t211;
t84=t272*t211;
t175=t84+t26;
int_v_list320[21]=t175;
t26=t53*t175;
t84=t26+t169;
int_v_list330[35]=t84;
t26=t159*t195;
t169=t272*t133;
t175=t169+t26;
t26=t29*t175;
t169=t159*t133;
t249=t272*t197;
t263=t249+t169;
int_v_list130[14]=t263;
t169=t8*t263;
t249=t169+t26;
t26=t202+t196;
t169=t159*t204;
t266=t272*t195;
t271=t266+t169;
t169=t159*t271;
t266=t169+t26;
t26=t272*t175;
t169=t26+t266;
t26=t159*t169;
t169=t26+t249;
t26=t207+t198;
t249=t159*t175;
t175=t249+t26;
t26=t272*t263;
t249=t26+t175;
int_v_list230[24]=t249;
t26=t272*t249;
t175=t26+t169;
int_v_list330[34]=t175;
t26=t159*t55;
t169=t2+t26;
t26=t272*t57;
t249=t26+t169;
t26=t9*t249;
t169=t105+t26;
t26=t113+t169;
t105=t9*t55;
t113=t159*t124;
t169=t113+t105;
t105=t272*t117;
t113=t105+t169;
t105=t159*t113;
t169=t105+t26;
t26=t9*t57;
t105=t159*t117;
t263=t105+t26;
t26=t272*t119;
t105=t26+t263;
t26=t272*t105;
t263=t26+t169;
t26=t24*t263;
t169=t24*t117;
t266=t159*t210;
t271=t266+t169;
t169=t272*t212;
t266=t169+t271;
t169=t29*t266;
t271=t169+t26;
t26=t24*t119;
t169=t159*t212;
t281=t169+t26;
t26=t272*t215;
t169=t26+t281;
int_v_list130[13]=t169;
t26=t8*t169;
t281=t26+t271;
t26=t24*t113;
t113=t205+t26;
t26=t206+t113;
t113=t24*t124;
t205=t159*t220;
t206=t205+t113;
t113=t272*t210;
t205=t113+t206;
t113=t159*t205;
t205=t113+t26;
t26=t272*t266;
t113=t26+t205;
t26=t159*t113;
t113=t26+t281;
t26=t24*t105;
t205=t123+t26;
t26=t213+t205;
t123=t159*t266;
t205=t123+t26;
t26=t272*t169;
t123=t26+t205;
int_v_list230[23]=t123;
t26=t272*t123;
t123=t26+t113;
int_v_list330[33]=t123;
t26=t159*t90;
t113=t272*t92;
t169=t113+t26;
t26=t1*t169;
t113=t145+t26;
t26=t149+t113;
t113=t159*t160;
t205=t93+t113;
t93=t272*t153;
t113=t93+t205;
t93=t159*t113;
t205=t93+t26;
t26=t159*t153;
t93=t1*t92;
t206=t93+t26;
t26=t272*t155;
t93=t26+t206;
t26=t272*t93;
t206=t26+t205;
t26=t9*t206;
t205=t9*t153;
t213=t159*t227;
t266=t213+t205;
t205=t272*t229;
t213=t205+t266;
t205=t29*t213;
t266=t205+t26;
t26=t9*t155;
t205=t159*t229;
t271=t205+t26;
t26=t272*t232;
t205=t26+t271;
int_v_list130[12]=t205;
t26=t8*t205;
t271=t26+t266;
t26=t9*t113;
t113=t219+t26;
t26=t224+t113;
t113=t9*t160;
t266=t159*t237;
t281=t266+t113;
t266=t272*t227;
t285=t266+t281;
t266=t159*t285;
t281=t266+t26;
t26=t272*t213;
t266=t26+t281;
t26=t159*t266;
t266=t26+t271;
t26=t9*t93;
t271=t13+t26;
t26=t230+t271;
t271=t159*t213;
t213=t271+t26;
t26=t272*t205;
t205=t26+t213;
int_v_list230[22]=t205;
t26=t272*t205;
t205=t26+t266;
int_v_list330[32]=t205;
t26=t159*t190;
t213=t272*t48;
t266=t213+t26;
t26=t159*t266;
t213=t189+t26;
t26=t159*t48;
t189=t272*t173;
t271=t189+t26;
t26=t272*t271;
t189=t26+t213;
t26=t24*t189;
t213=t29*t266;
t281=t8*t271;
t285=t281+t213;
t213=t159*t250;
t250=t272*t190;
t281=t250+t213;
t213=t159*t281;
t250=t14*t190;
t281=int_v_oo2zeta12*t48;
t288=t281+t250;
t250=t288+t213;
t213=t272*t266;
t266=t213+t250;
t213=t159*t266;
t250=t213+t285;
t213=t272*t189;
t266=t213+t250;
t213=t45*t266;
t250=t213+t26;
t26=t29*t271;
t213=t159*t173;
t266=t272*t247;
t281=t266+t213;
int_v_list120[6]=t281;
t213=t8*t281;
t266=t213+t26;
t26=t159*t189;
t213=t26+t266;
t26=t159*t271;
t266=t254+t26;
t26=t272*t281;
t254=t26+t266;
int_v_list220[12]=t254;
t26=t272*t254;
t266=t26+t213;
int_v_list320[18]=t266;
t26=t53*t266;
t213=t26+t250;
int_v_list330[31]=t213;
t26=t159*t259;
t250=t272*t261;
t266=t250+t26;
t26=t29*t266;
t250=t159*t261;
t281=t272*t264;
t285=t281+t250;
int_v_list130[10]=t285;
t250=t8*t285;
t281=t250+t26;
t26=t159*t32;
t250=t272*t259;
t288=t250+t26;
t26=t159*t288;
t250=t265+t26;
t26=t272*t266;
t265=t26+t250;
t26=t159*t265;
t250=t26+t281;
t26=t159*t266;
t265=t268+t26;
t26=t272*t285;
t266=t26+t265;
int_v_list230[20]=t266;
t26=t272*t266;
t265=t26+t250;
int_v_list330[30]=t265;
t26=t25*t34;
t250=t43*t35;
t266=t250+t26;
t26=t14*t266;
t250=t25*t35;
t35=t43*t37;
t37=t35+t250;
int_v_list130[9]=t37;
t35=int_v_oo2zeta12*t37;
t250=t35+t26;
t26=t25*t46;
t35=t43*t34;
t34=t35+t26;
t26=t159*t34;
t35=t272*t266;
t46=t35+t26;
t26=t159*t46;
t35=t26+t250;
t26=t159*t266;
t46=t272*t37;
t250=t46+t26;
int_v_list230[19]=t250;
t26=t272*t250;
t46=t26+t35;
int_v_list330[29]=t46;
t26=t25*t76;
t35=t43*t79;
t250=t35+t26;
t26=t14*t250;
t35=t25*t27;
t268=t43*t17;
t281=t268+t35;
t35=t159*t281;
t268=t25*t17;
t285=t43*t21;
t288=t285+t268;
t268=t272*t288;
t285=t268+t35;
t35=t1*t285;
t268=t35+t26;
t26=t25*t79;
t35=t45*t21;
t289=t53*t40;
t290=t289+t35;
int_v_list030[8]=t290;
t35=t43*t290;
t289=t35+t26;
int_v_list130[8]=t289;
t26=int_v_oo2zeta12*t289;
t35=t26+t268;
t26=t25*t82;
t82=t43*t76;
t76=t82+t26;
t26=t159*t76;
t82=t1*t281;
t268=t82+t26;
t26=t272*t250;
t293=t26+t268;
t26=t159*t293;
t268=t26+t35;
t26=t159*t250;
t35=t1*t288;
t293=t35+t26;
t26=t272*t289;
t35=t26+t293;
int_v_list230[18]=t35;
t26=t272*t35;
t35=t26+t268;
int_v_list330[28]=t35;
t26=t25*t108;
t268=t1*t17;
t17=t268+t26;
t26=t43*t111;
t268=t26+t17;
t17=t14*t268;
t26=t25*t111;
t293=t1*t21;
t296=t293+t26;
t26=t72*t21;
t297=t88*t40;
t298=t297+t26;
int_v_list030[7]=t298;
t26=t43*t298;
t297=t26+t296;
int_v_list130[7]=t297;
t26=int_v_oo2zeta12*t297;
t296=t26+t17;
t17=t25*t114;
t26=t1*t27;
t27=t26+t17;
t17=t43*t108;
t26=t17+t27;
t17=t159*t26;
t27=t272*t268;
t108=t27+t17;
t17=t159*t108;
t27=t17+t296;
t17=t159*t268;
t108=t272*t297;
t114=t108+t17;
int_v_list230[17]=t114;
t17=t272*t114;
t108=t17+t27;
int_v_list330[27]=t108;
t17=t25*t65;
t27=t43*t59;
t114=t27+t17;
t17=t159*t114;
t27=t25*t7;
t7=t43*t10;
t296=t7+t27;
t7=t1*t296;
t27=t7+t17;
t17=t25*t59;
t59=t43*t62;
t300=t59+t17;
t17=t272*t300;
t59=t17+t27;
t17=t9*t59;
t27=t25*t131;
t304=t43*t134;
t305=t304+t27;
t27=t14*t305;
t304=t27+t17;
t17=t25*t134;
t27=t43*t139;
t134=t27+t17;
int_v_list130[6]=t134;
t17=int_v_oo2zeta12*t134;
t27=t17+t304;
t17=t9*t114;
t139=t25*t147;
t147=t43*t131;
t131=t147+t139;
t139=t159*t131;
t147=t139+t17;
t17=t272*t305;
t139=t17+t147;
t17=t159*t139;
t139=t17+t27;
t17=t9*t300;
t27=t159*t305;
t147=t27+t17;
t17=t272*t134;
t27=t17+t147;
int_v_list230[16]=t27;
t17=t272*t27;
t27=t17+t139;
int_v_list330[26]=t27;
t17=t25*t100;
t100=t148+t17;
t17=t43*t94;
t139=t17+t100;
t17=t159*t139;
t100=t25*t94;
t147=t41+t100;
t41=t43*t97;
t100=t41+t147;
t41=t272*t100;
t147=t41+t17;
t17=t1*t147;
t41=t45*t139;
t148=t53*t100;
t304=t148+t41;
t41=t14*t304;
t148=t41+t17;
t17=t45*t100;
t41=t25*t97;
t306=t1*t22;
t307=t306+t41;
t41=t43*t200;
t308=t41+t307;
int_v_list120[3]=t308;
t41=t53*t308;
t307=t41+t17;
int_v_list130[5]=t307;
t17=int_v_oo2zeta12*t307;
t41=t17+t148;
t17=t1*t139;
t148=t25*t174;
t174=t1*t65;
t65=t174+t148;
t148=t43*t170;
t170=t148+t65;
t65=t159*t170;
t148=t65+t17;
t17=t272*t304;
t65=t17+t148;
t17=t159*t65;
t65=t17+t41;
t17=t1*t100;
t41=t159*t304;
t148=t41+t17;
t17=t272*t307;
t41=t17+t148;
int_v_list230[15]=t41;
t17=t272*t41;
t41=t17+t65;
int_v_list330[25]=t41;
t17=t25*t195;
t65=t9*t94;
t94=t65+t17;
t17=t43*t133;
t65=t17+t94;
t17=t14*t65;
t94=t25*t133;
t133=t9*t97;
t148=t133+t94;
t94=t43*t197;
t133=t94+t148;
int_v_list130[4]=t133;
t94=int_v_oo2zeta12*t133;
t148=t94+t17;
t17=t25*t204;
t94=t107+t17;
t17=t43*t195;
t107=t17+t94;
t17=t159*t107;
t94=t272*t65;
t174=t94+t17;
t17=t159*t174;
t94=t17+t148;
t17=t159*t65;
t148=t272*t133;
t174=t148+t17;
int_v_list230[14]=t174;
t17=t272*t174;
t148=t17+t94;
int_v_list330[24]=t148;
t17=t25*t55;
t55=t43*t57;
t94=t55+t17;
t17=t9*t94;
t55=t25*t124;
t124=t43*t117;
t174=t124+t55;
t55=t159*t174;
t124=t55+t17;
t17=t25*t117;
t55=t43*t119;
t117=t55+t17;
t17=t272*t117;
t55=t17+t124;
t17=t24*t55;
t124=t25*t210;
t195=t43*t212;
t197=t195+t124;
t124=t14*t197;
t195=t124+t17;
t17=t25*t212;
t124=t43*t215;
t204=t124+t17;
int_v_list130[3]=t204;
t17=int_v_oo2zeta12*t204;
t124=t17+t195;
t17=t24*t174;
t195=t25*t220;
t212=t43*t210;
t210=t212+t195;
t195=t159*t210;
t212=t195+t17;
t17=t272*t197;
t195=t17+t212;
t17=t159*t195;
t195=t17+t124;
t17=t24*t117;
t124=t159*t197;
t212=t124+t17;
t17=t272*t204;
t124=t17+t212;
int_v_list230[13]=t124;
t17=t272*t124;
t124=t17+t195;
int_v_list330[23]=t124;
t17=t25*t90;
t195=t2+t17;
t2=t43*t92;
t17=t2+t195;
t2=t1*t17;
t195=t25*t160;
t160=t58+t195;
t58=t43*t153;
t153=t58+t160;
t58=t159*t153;
t160=t58+t2;
t2=t45*t17;
t58=t25*t92;
t195=t63+t58;
t58=t43*t156;
t212=t58+t195;
t58=t53*t212;
t195=t58+t2;
t2=t272*t195;
t58=t2+t160;
t2=t9*t58;
t160=t25*t227;
t215=t122+t160;
t122=t43*t229;
t160=t122+t215;
t122=t14*t160;
t215=t122+t2;
t2=t25*t229;
t122=t128+t2;
t2=t43*t232;
t128=t2+t122;
int_v_list130[2]=t128;
t2=int_v_oo2zeta12*t128;
t122=t2+t215;
t2=t9*t153;
t215=t25*t237;
t220=t141+t215;
t141=t43*t227;
t215=t141+t220;
t141=t159*t215;
t220=t141+t2;
t141=t272*t160;
t227=t141+t220;
t141=t159*t227;
t220=t141+t122;
t122=t9*t195;
t141=t159*t160;
t227=t141+t122;
t122=t272*t128;
t141=t122+t227;
int_v_list230[12]=t141;
t122=t272*t141;
t141=t122+t220;
int_v_list330[22]=t141;
t122=t9*t90;
t90=t25*t190;
t220=t90+t122;
t90=t43*t48;
t122=t90+t220;
t90=t159*t122;
t220=t9*t92;
t227=t25*t48;
t229=t227+t220;
t220=t43*t173;
t227=t220+t229;
t220=t272*t227;
t229=t220+t90;
t90=t1*t229;
t220=t45*t122;
t232=t53*t227;
t237=t232+t220;
t220=t14*t237;
t232=t220+t90;
t90=t45*t227;
t220=t9*t156;
t309=t25*t173;
t310=t309+t220;
t220=t43*t247;
t247=t220+t310;
int_v_list120[0]=t247;
t220=t53*t247;
t309=t220+t90;
int_v_list130[1]=t309;
t90=int_v_oo2zeta12*t309;
t220=t90+t232;
t90=t1*t122;
t232=t25*t251;
t251=t113+t232;
t113=t43*t243;
t232=t113+t251;
t113=t159*t232;
t243=t113+t90;
t90=t272*t237;
t113=t90+t243;
t90=t159*t113;
t113=t90+t220;
t90=t1*t227;
t220=t159*t237;
t243=t220+t90;
t90=t272*t309;
t220=t90+t243;
int_v_list230[11]=t220;
t90=t272*t220;
t220=t90+t113;
int_v_list330[21]=t220;
t90=t24*t48;
t48=t25*t259;
t113=t48+t90;
t48=t43*t261;
t90=t48+t113;
t48=t14*t90;
t113=t24*t173;
t173=t25*t261;
t243=t173+t113;
t113=t43*t264;
t173=t113+t243;
int_v_list130[0]=t173;
t113=int_v_oo2zeta12*t173;
t243=t113+t48;
t48=t24*t190;
t113=t25*t32;
t32=t113+t48;
t48=t43*t259;
t113=t48+t32;
t32=t159*t113;
t48=t272*t90;
t190=t48+t32;
t32=t159*t190;
t48=t32+t243;
t32=t159*t90;
t190=t272*t173;
t243=t190+t32;
int_v_list230[10]=t243;
t32=t272*t243;
t190=t32+t48;
int_v_list330[20]=t190;
t32=t25*t34;
t34=t23+t32;
t23=t43*t266;
t32=t23+t34;
t23=t159*t32;
t34=t25*t266;
t48=t33+t34;
t33=t43*t37;
t34=t33+t48;
int_v_list230[9]=t34;
t33=t272*t34;
t48=t33+t23;
int_v_list330[19]=t48;
t23=t77+t70;
t33=t25*t76;
t70=t33+t23;
t23=t43*t250;
t33=t23+t70;
t23=t159*t33;
t70=t25*t281;
t76=t36+t70;
t36=t43*t288;
t70=t36+t76;
t36=t1*t70;
t76=t36+t23;
t23=t45*t70;
t77=t25*t288;
t243=t12+t77;
t12=t25*t21;
t21=t43*t40;
t40=t21+t12;
int_v_list120[5]=t40;
t12=t43*t40;
t21=t12+t243;
int_v_list220[5]=t21;
t12=t53*t21;
t77=t12+t23;
int_v_list230[8]=t77;
t12=t272*t77;
t23=t12+t76;
int_v_list330[18]=t23;
t12=t103+t82;
t76=t109+t12;
t12=t25*t26;
t26=t12+t76;
t12=t43*t268;
t76=t12+t26;
t12=t159*t76;
t26=t9*t288;
t82=t72*t70;
t103=t82+t26;
t26=t88*t21;
t82=t26+t103;
int_v_list230[7]=t82;
t26=t272*t82;
t103=t26+t12;
int_v_list330[17]=t103;
t12=t60+t54;
t26=t25*t114;
t54=t26+t12;
t12=t43*t300;
t26=t12+t54;
t12=t9*t26;
t54=t142+t135;
t60=t25*t131;
t109=t60+t54;
t54=t43*t305;
t60=t54+t109;
t54=t159*t60;
t109=t54+t12;
t12=t150+t143;
t54=t25*t305;
t131=t54+t12;
t12=t43*t134;
t54=t12+t131;
int_v_list230[6]=t54;
t12=t272*t54;
t131=t12+t109;
int_v_list330[16]=t131;
t12=t89+t7;
t7=t95+t12;
t12=t25*t139;
t89=t12+t7;
t7=t43*t100;
t12=t7+t89;
t7=t1*t12;
t89=t1*t114;
t95=t163+t89;
t89=t154+t95;
t95=t25*t170;
t109=t95+t89;
t89=t43*t304;
t95=t89+t109;
t89=t159*t95;
t109=t89+t7;
t7=t45*t12;
t89=t25*t10;
t10=t43*t22;
t114=t10+t89;
t10=t9*t114;
t89=t25*t296;
t135=t15+t89;
t15=t43*t114;
t89=t15+t135;
t15=t72*t89;
t135=t15+t10;
t10=t25*int_v_list003[0];
t15=t43*int_v_list002[0];
t142=t15+t10;
t10=t25*t142;
t15=t184+t10;
t10=t25*int_v_list002[0];
t143=t43*int_v_list001[0];
t150=t143+t10;
t10=t43*t150;
t143=t10+t15;
t10=t3*t143;
t3=t25*t150;
t15=t186+t3;
t3=t25*int_v_list001[0];
t154=t43*int_v_list000[0];
t163=t154+t3;
int_v_list100[0]=t163;
t3=t43*t163;
t154=t3+t15;
int_v_list200[0]=t154;
t3=t5*t154;
t5=t3+t10;
int_v_list210[2]=t5;
t3=t88*t5;
t10=t3+t135;
int_v_list220[3]=t10;
t3=t53*t10;
t15=t3+t7;
int_v_list230[5]=t15;
t3=t272*t15;
t7=t3+t109;
int_v_list330[15]=t7;
t3=t9*t139;
t109=t196+t3;
t3=t202+t109;
t109=t25*t107;
t107=t109+t3;
t3=t43*t65;
t109=t3+t107;
t3=t159*t109;
t107=t9*t100;
t135=t198+t107;
t107=t207+t135;
t135=t25*t65;
t139=t135+t107;
t107=t43*t133;
t135=t107+t139;
int_v_list230[4]=t135;
t107=t272*t135;
t139=t107+t3;
int_v_list330[14]=t139;
t3=t25*t174;
t107=t118+t3;
t3=t43*t117;
t118=t3+t107;
t3=t24*t118;
t107=t25*t210;
t170=t218+t107;
t107=t43*t197;
t184=t107+t170;
t107=t159*t184;
t170=t107+t3;
t3=t25*t197;
t107=t223+t3;
t3=t43*t204;
t186=t3+t107;
int_v_list230[3]=t186;
t3=t272*t186;
t107=t3+t170;
int_v_list330[13]=t107;
t3=t1*t94;
t170=t145+t3;
t3=t149+t170;
t145=t25*t153;
t149=t145+t3;
t3=t43*t195;
t145=t3+t149;
t3=t9*t145;
t149=t1*t174;
t153=t219+t149;
t149=t224+t153;
t153=t25*t215;
t170=t153+t149;
t149=t43*t160;
t153=t149+t170;
t149=t159*t153;
t170=t149+t3;
t149=t1*t117;
t174=t13+t149;
t13=t230+t174;
t149=t25*t160;
t174=t149+t13;
t13=t43*t128;
t149=t13+t174;
int_v_list230[2]=t149;
t13=t272*t149;
t174=t13+t170;
int_v_list330[12]=t174;
t13=t9*t17;
t170=t16+t13;
t13=t20+t170;
t16=t25*t122;
t20=t16+t13;
t13=t43*t227;
t16=t13+t20;
t13=t1*t16;
t20=t39+t2;
t2=t236+t20;
t20=t25*t232;
t39=t20+t2;
t2=t43*t237;
t20=t2+t39;
t2=t159*t20;
t39=t2+t13;
t2=t45*t16;
t13=t9*t212;
t170=t240+t13;
t13=t253+t170;
t170=t25*t227;
t196=t170+t13;
t13=t43*t247;
t170=t13+t196;
int_v_list220[0]=t170;
t13=t53*t170;
t196=t13+t2;
int_v_list230[1]=t196;
t2=t272*t196;
t13=t2+t39;
int_v_list330[11]=t13;
t2=t24*t122;
t39=t47+t2;
t2=t238+t39;
t39=t25*t113;
t47=t39+t2;
t2=t43*t90;
t39=t2+t47;
t2=t159*t39;
t47=t24*t227;
t113=t30+t47;
t30=t262+t113;
t47=t25*t90;
t113=t47+t30;
t30=t43*t173;
t47=t30+t113;
int_v_list230[0]=t47;
t30=t272*t47;
t113=t30+t2;
int_v_list330[10]=t113;
t2=t29*t266;
t30=t8*t37;
t37=t30+t2;
t2=t25*t32;
t30=t2+t37;
t2=t43*t34;
t32=t2+t30;
int_v_list330[9]=t32;
t2=t29*t250;
t30=t8*t289;
t34=t30+t2;
t2=t25*t33;
t30=t2+t34;
t2=t43*t77;
t33=t2+t30;
int_v_list330[8]=t33;
t2=t29*t268;
t30=t36+t2;
t2=t8*t297;
t34=t2+t30;
t2=t25*t76;
t30=t2+t34;
t2=t43*t82;
t34=t2+t30;
int_v_list330[7]=t34;
t2=t29*t305;
t30=t8*t134;
t36=t30+t2;
t2=t25*t60;
t30=t2+t36;
t2=t43*t54;
t36=t2+t30;
int_v_list330[6]=t36;
t2=t29*t304;
t30=t1*t26;
t37=t30+t2;
t2=t8*t307;
t30=t2+t37;
t2=t25*t95;
t37=t2+t30;
t2=t43*t15;
t15=t2+t37;
int_v_list330[5]=t15;
t2=t9*t12;
t30=t29*t65;
t37=t30+t2;
t2=t8*t133;
t30=t2+t37;
t2=t25*t109;
t37=t2+t30;
t2=t43*t135;
t30=t2+t37;
int_v_list330[4]=t30;
t2=t29*t197;
t37=t8*t204;
t54=t37+t2;
t2=t25*t184;
t37=t2+t54;
t2=t43*t186;
t54=t2+t37;
int_v_list330[3]=t54;
t2=t29*t160;
t37=t1*t118;
t60=t37+t2;
t2=t8*t128;
t37=t2+t60;
t2=t25*t153;
t60=t2+t37;
t2=t43*t149;
t37=t2+t60;
int_v_list330[2]=t37;
t2=t29*t237;
t60=t3+t2;
t2=t8*t309;
t3=t2+t60;
t2=t25*t20;
t20=t2+t3;
t2=t43*t196;
t3=t2+t20;
int_v_list330[1]=t3;
t2=t24*t16;
t20=t29*t90;
t24=t20+t2;
t2=t8*t173;
t20=t2+t24;
t2=t25*t39;
t24=t2+t20;
t2=t43*t47;
t20=t2+t24;
int_v_list330[0]=t20;
t2=t9*t179;
t24=t29*t19;
t39=t24+t2;
t2=t8*t73;
t24=t2+t39;
t2=t4*t28;
t39=t2+t24;
t2=t6*t86;
t24=t2+t39;
int_v_list320[59]=t24;
t2=t14*t57;
t39=int_v_oo2zeta12*t120;
t47=t39+t2;
t60=t4*t56;
t65=t60+t47;
t60=t4*t57;
t76=t6*t120;
t77=t76+t60;
t60=t6*t77;
t76=t60+t65;
t60=t1*t76;
t65=t29*t68;
t82=t65+t60;
t65=t45*t69;
t90=t53*t168;
t95=t90+t65;
int_v_list120[16]=t95;
t65=t8*t95;
t90=t65+t82;
t65=t4*t67;
t82=t65+t90;
t65=t45*t179;
t90=t53*t181;
t109=t90+t65;
int_v_list220[34]=t109;
t65=t6*t109;
t90=t65+t82;
int_v_list320[58]=t90;
t65=t14*t92;
t82=int_v_oo2zeta12*t156;
t122=t82+t65;
t128=t4*t91;
t133=t128+t122;
t128=t6*t252;
t134=t128+t133;
t128=t1*t134;
t133=t29*t102;
t135=t133+t128;
t133=t8*t167;
t149=t133+t135;
t133=t4*t98;
t135=t133+t149;
t133=t6*t183;
t149=t133+t135;
int_v_list320[57]=t149;
t133=t29*t127;
t135=t4*t119;
t153=t6*t217;
t160=t153+t135;
int_v_list120[14]=t160;
t135=t8*t160;
t153=t135+t133;
t133=t4*t126;
t135=t133+t153;
t133=t14*t119;
t153=int_v_oo2zeta12*t217;
t173=t153+t133;
t184=t4*t127;
t186=t184+t173;
t184=t6*t160;
t196=t184+t186;
int_v_list220[32]=t196;
t184=t6*t196;
t186=t184+t135;
int_v_list320[56]=t186;
t135=t29*t162;
t184=t4*t155;
t197=t6*t234;
t198=t197+t184;
int_v_list120[13]=t198;
t184=t8*t198;
t197=t184+t135;
t135=t4*t157;
t184=t135+t197;
t135=t45*t134;
t197=t72*t185;
t202=t88*t187;
t204=t202+t197;
int_v_list210[15]=t204;
t197=t53*t204;
t202=t197+t135;
int_v_list220[31]=t202;
t135=t6*t202;
t197=t135+t184;
int_v_list320[55]=t197;
t135=t29*t194;
t184=t8*t258;
t207=t184+t135;
t135=t4*t193;
t184=t135+t207;
t135=t6*t257;
t207=t135+t184;
int_v_list320[54]=t207;
t135=t159*t28;
t184=t272*t86;
t210=t184+t135;
int_v_list320[53]=t210;
t135=t1*t179;
t184=t159*t67;
t215=t184+t135;
t184=t272*t109;
t218=t184+t215;
int_v_list320[52]=t218;
t184=t159*t98;
t215=t272*t183;
t219=t215+t184;
int_v_list320[51]=t219;
t184=t9*t76;
t215=t159*t126;
t223=t215+t184;
t184=t272*t196;
t215=t184+t223;
int_v_list320[50]=t215;
t184=t159*t157;
t223=t128+t184;
t128=t272*t202;
t184=t128+t223;
int_v_list320[49]=t184;
t128=t159*t193;
t223=t272*t257;
t224=t223+t128;
int_v_list320[48]=t224;
t128=t25*t28;
t28=t43*t86;
t86=t28+t128;
int_v_list320[47]=t86;
t28=t25*t67;
t67=t43*t109;
t109=t67+t28;
int_v_list320[46]=t109;
t28=t25*t98;
t67=t135+t28;
t28=t43*t183;
t98=t28+t67;
int_v_list320[45]=t98;
t28=t25*t126;
t67=t43*t196;
t126=t67+t28;
int_v_list320[44]=t126;
t28=t25*t157;
t67=t60+t28;
t28=t43*t202;
t60=t28+t67;
int_v_list320[43]=t60;
t28=t9*t134;
t67=t25*t193;
t128=t67+t28;
t28=t43*t257;
t67=t28+t128;
int_v_list320[42]=t67;
t28=t14*t19;
t128=int_v_oo2zeta12*t73;
t135=t128+t28;
t28=t159*t222;
t128=t28+t135;
t28=t159*t19;
t157=t272*t73;
t183=t157+t28;
int_v_list220[29]=t183;
t28=t272*t183;
t157=t28+t128;
int_v_list320[41]=t157;
t28=t159*t11;
t128=t272*t69;
t183=t128+t28;
t28=t1*t183;
t128=t14*t68;
t193=t128+t28;
t28=int_v_oo2zeta12*t95;
t196=t28+t193;
t193=t159*t284;
t202=t193+t196;
t193=t159*t68;
t196=t193+t164;
t164=t272*t95;
t193=t164+t196;
int_v_list220[28]=t193;
t164=t272*t193;
t193=t164+t202;
int_v_list320[40]=t193;
t164=t14*t102;
t196=int_v_oo2zeta12*t167;
t202=t196+t164;
t222=t159*t287;
t223=t222+t202;
t202=t159*t102;
t102=t272*t167;
t167=t102+t202;
int_v_list220[27]=t167;
t102=t272*t167;
t167=t102+t223;
int_v_list320[39]=t167;
t102=t159*t56;
t202=t158+t102;
t102=t272*t77;
t222=t102+t202;
t102=t9*t222;
t202=t14*t127;
t223=t202+t102;
t102=int_v_oo2zeta12*t160;
t230=t102+t223;
t223=t159*t292;
t232=t223+t230;
t223=t9*t77;
t230=t159*t127;
t236=t230+t223;
t223=t272*t160;
t230=t223+t236;
int_v_list220[26]=t230;
t223=t272*t230;
t230=t223+t232;
int_v_list320[38]=t230;
t223=t159*t91;
t232=t272*t252;
t236=t232+t223;
t223=t1*t236;
t232=t14*t162;
t237=t232+t223;
t223=int_v_oo2zeta12*t198;
t238=t223+t237;
t237=t159*t294;
t240=t237+t238;
t237=t159*t162;
t162=t1*t252;
t238=t162+t237;
t162=t272*t198;
t198=t162+t238;
int_v_list220[25]=t198;
t162=t272*t198;
t198=t162+t240;
int_v_list320[37]=t198;
t162=t14*t194;
t237=int_v_oo2zeta12*t258;
t238=t237+t162;
t240=t159*t301;
t243=t240+t238;
t238=t159*t194;
t194=t272*t258;
t240=t194+t238;
int_v_list220[24]=t240;
t194=t272*t240;
t238=t194+t243;
int_v_list320[36]=t238;
t194=t159*t44;
t240=t25*t19;
t19=t43*t73;
t73=t19+t240;
int_v_list220[23]=t73;
t19=t272*t73;
t240=t19+t194;
int_v_list320[35]=t240;
t19=t25*t11;
t11=t43*t69;
t194=t11+t19;
t11=t1*t194;
t19=t159*t226;
t243=t19+t11;
t19=t25*t68;
t68=t43*t95;
t95=t68+t19;
int_v_list220[22]=t95;
t19=t272*t95;
t68=t19+t243;
int_v_list320[34]=t68;
t19=t159*t137;
t243=t272*t267;
t250=t243+t19;
int_v_list320[33]=t250;
t19=t25*t56;
t56=t43*t77;
t243=t56+t19;
t19=t9*t243;
t56=t159*t125;
t251=t56+t19;
t19=t25*t127;
t56=t43*t160;
t127=t56+t19;
int_v_list220[20]=t127;
t19=t272*t127;
t56=t19+t251;
int_v_list320[32]=t56;
t19=t25*t91;
t91=t158+t19;
t19=t43*t252;
t158=t19+t91;
t19=t1*t158;
t91=t159*t50;
t160=t91+t19;
t19=t45*t158;
t91=t25*t252;
t251=t1*t182;
t253=t251+t91;
t91=t4*t156;
t257=t6*t233;
t258=t257+t91;
int_v_list110[6]=t258;
t91=t43*t258;
t257=t91+t253;
int_v_list210[9]=t257;
t91=t53*t257;
t253=t91+t19;
int_v_list220[19]=t253;
t19=t272*t253;
t91=t19+t160;
int_v_list320[31]=t91;
t19=t159*t201;
t160=t272*t244;
t259=t160+t19;
int_v_list320[30]=t259;
t19=t25*t44;
t44=t135+t19;
t19=t43*t73;
t73=t19+t44;
int_v_list320[29]=t73;
t19=t28+t128;
t28=t25*t226;
t44=t28+t19;
t19=t43*t95;
t28=t19+t44;
int_v_list320[28]=t28;
t19=t164+t11;
t11=t196+t19;
t19=t25*t137;
t44=t19+t11;
t11=t43*t267;
t19=t11+t44;
int_v_list320[27]=t19;
t11=t102+t202;
t44=t25*t125;
t95=t44+t11;
t11=t43*t127;
t44=t11+t95;
int_v_list320[26]=t44;
t11=t1*t243;
t95=t232+t11;
t11=t223+t95;
t95=t25*t50;
t50=t95+t11;
t11=t43*t253;
t95=t11+t50;
int_v_list320[25]=t95;
t11=t9*t158;
t50=t162+t11;
t11=t237+t50;
t50=t25*t201;
t102=t50+t11;
t11=t43*t244;
t50=t11+t102;
int_v_list320[24]=t50;
t11=t29*t191;
t102=t1*t178;
t125=t102+t11;
t11=t159*t62;
t102=t306+t11;
t11=t272*t140;
t127=t11+t102;
int_v_list120[10]=t127;
t11=t8*t127;
t102=t11+t125;
t11=t159*t180;
t125=t11+t102;
t11=t9*t192;
t102=t45*t178;
t127=t102+t11;
t11=t53*t239;
t102=t11+t127;
int_v_list220[16]=t102;
t11=t272*t102;
t102=t11+t125;
int_v_list320[22]=t102;
t11=t1*t221;
t125=t2+t11;
t2=t39+t125;
t11=t159*t249;
t39=t11+t2;
t2=t159*t57;
t11=t63+t2;
t2=t272*t120;
t63=t2+t11;
t2=t272*t63;
t11=t2+t39;
t2=t9*t11;
t39=t29*t105;
t125=t39+t2;
t2=t9*t120;
t39=t159*t119;
t127=t39+t2;
t2=t272*t217;
t39=t2+t127;
int_v_list120[8]=t39;
t2=t8*t39;
t127=t2+t125;
t2=t159*t263;
t125=t2+t127;
t2=t9*t63;
t127=t133+t2;
t2=t153+t127;
t127=t159*t105;
t105=t127+t2;
t2=t272*t39;
t39=t2+t105;
int_v_list220[14]=t39;
t2=t272*t39;
t39=t2+t125;
int_v_list320[20]=t39;
t2=t159*t169;
t105=t122+t2;
t2=t159*t92;
t92=t272*t156;
t122=t92+t2;
t2=t272*t122;
t92=t2+t105;
t2=t1*t92;
t105=t29*t93;
t93=t105+t2;
t2=t159*t155;
t105=t1*t156;
t125=t105+t2;
t2=t272*t234;
t105=t2+t125;
int_v_list120[7]=t105;
t2=t8*t105;
t105=t2+t93;
t2=t159*t206;
t93=t2+t105;
t2=t9*t122;
t105=t45*t92;
t125=t105+t2;
t2=t72*t231;
t105=t88*t241;
t127=t105+t2;
int_v_list210[6]=t127;
t2=t53*t127;
t105=t2+t125;
int_v_list220[13]=t105;
t2=t272*t105;
t105=t2+t93;
int_v_list320[19]=t105;
t2=t14*t288;
t93=int_v_oo2zeta12*t40;
t125=t93+t2;
t2=t159*t285;
t93=t2+t125;
t2=t159*t288;
t125=t272*t40;
t128=t125+t2;
int_v_list220[11]=t128;
t2=t272*t128;
t125=t2+t93;
int_v_list320[17]=t125;
t2=t14*t300;
t93=t159*t296;
t128=t272*t114;
t133=t128+t93;
t93=t1*t133;
t128=t93+t2;
t2=t25*t62;
t62=t43*t140;
t93=t62+t2;
int_v_list120[4]=t93;
t2=int_v_oo2zeta12*t93;
t62=t2+t128;
t2=t159*t59;
t59=t2+t62;
t2=t159*t300;
t62=t1*t114;
t128=t62+t2;
t2=t272*t93;
t62=t2+t128;
int_v_list220[10]=t62;
t2=t272*t62;
t62=t2+t59;
int_v_list320[16]=t62;
t2=t14*t100;
t59=int_v_oo2zeta12*t308;
t128=t59+t2;
t2=t159*t147;
t59=t2+t128;
t2=t159*t100;
t128=t272*t308;
t135=t128+t2;
int_v_list220[9]=t135;
t2=t272*t135;
t128=t2+t59;
int_v_list320[15]=t128;
t2=t159*t94;
t59=t1*t142;
t135=t59+t2;
t2=t25*t57;
t57=t43*t120;
t137=t57+t2;
t2=t272*t137;
t57=t2+t135;
t2=t9*t57;
t135=t14*t117;
t140=t135+t2;
t2=t25*t119;
t119=t43*t217;
t135=t119+t2;
int_v_list120[2]=t135;
t2=int_v_oo2zeta12*t135;
t119=t2+t140;
t2=t159*t55;
t55=t2+t119;
t2=t9*t137;
t119=t159*t117;
t140=t119+t2;
t2=t272*t135;
t119=t2+t140;
int_v_list220[8]=t119;
t2=t272*t119;
t119=t2+t55;
int_v_list320[14]=t119;
t2=t159*t17;
t55=t272*t212;
t140=t55+t2;
t2=t1*t140;
t55=t14*t195;
t147=t55+t2;
t2=t45*t212;
t55=t25*t156;
t153=t165+t55;
t55=t43*t233;
t155=t55+t153;
int_v_list110[0]=t155;
t55=t53*t155;
t153=t55+t2;
int_v_list120[1]=t153;
t2=int_v_oo2zeta12*t153;
t55=t2+t147;
t2=t159*t58;
t58=t2+t55;
t2=t1*t212;
t55=t159*t195;
t147=t55+t2;
t2=t272*t153;
t55=t2+t147;
int_v_list220[7]=t55;
t2=t272*t55;
t55=t2+t58;
int_v_list320[13]=t55;
t2=t14*t227;
t58=int_v_oo2zeta12*t247;
t147=t58+t2;
t2=t159*t229;
t58=t2+t147;
t2=t159*t227;
t147=t272*t247;
t160=t147+t2;
int_v_list220[6]=t160;
t2=t272*t160;
t147=t2+t58;
int_v_list320[12]=t147;
t2=t159*t70;
t58=t272*t21;
t160=t58+t2;
int_v_list320[11]=t160;
t2=t159*t26;
t58=t1*t89;
t162=t58+t2;
t2=t45*t89;
t164=t53*t5;
t169=t164+t2;
int_v_list220[4]=t169;
t2=t272*t169;
t164=t2+t162;
int_v_list320[10]=t164;
t2=t159*t12;
t162=t272*t10;
t180=t162+t2;
int_v_list320[9]=t180;
t2=t25*t94;
t94=t47+t2;
t2=t43*t137;
t47=t2+t94;
t2=t9*t47;
t94=t159*t118;
t162=t94+t2;
t2=t25*t117;
t94=t173+t2;
t2=t43*t135;
t173=t2+t94;
int_v_list220[2]=t173;
t2=t272*t173;
t94=t2+t162;
int_v_list320[8]=t94;
t2=t65+t59;
t59=t82+t2;
t2=t25*t17;
t17=t2+t59;
t2=t43*t212;
t59=t2+t17;
t2=t1*t59;
t17=t159*t145;
t65=t17+t2;
t2=t45*t59;
t17=t9*t150;
t82=t72*t143;
t162=t82+t17;
t17=t88*t154;
t82=t17+t162;
int_v_list210[0]=t82;
t17=t53*t82;
t162=t17+t2;
int_v_list220[1]=t162;
t2=t272*t162;
t17=t2+t65;
int_v_list320[7]=t17;
t2=t159*t16;
t65=t272*t170;
t191=t65+t2;
int_v_list320[6]=t191;
t2=t29*t288;
t65=t8*t40;
t40=t65+t2;
t2=t25*t70;
t65=t2+t40;
t2=t43*t21;
t21=t2+t65;
int_v_list320[5]=t21;
t2=t29*t300;
t40=t8*t93;
t65=t40+t2;
t2=t25*t26;
t26=t2+t65;
t2=t43*t169;
t40=t2+t26;
int_v_list320[4]=t40;
t2=t29*t100;
t26=t58+t2;
t2=t8*t308;
t58=t2+t26;
t2=t25*t12;
t12=t2+t58;
t2=t43*t10;
t10=t2+t12;
int_v_list320[3]=t10;
t2=t29*t117;
t12=t8*t135;
t26=t12+t2;
t2=t25*t118;
t12=t2+t26;
t2=t43*t173;
t26=t2+t12;
int_v_list320[2]=t26;
t2=t29*t195;
t12=t1*t47;
t58=t12+t2;
t2=t8*t153;
t12=t2+t58;
t2=t25*t145;
t58=t2+t12;
t2=t43*t162;
t12=t2+t58;
int_v_list320[1]=t12;
t2=t9*t59;
t58=t29*t227;
t65=t58+t2;
t2=t8*t247;
t58=t2+t65;
t2=t25*t16;
t16=t2+t58;
t2=t43*t170;
t58=t2+t16;
int_v_list320[0]=t58;
t2=t1*t185;
t16=t29*t69;
t65=t16+t2;
t16=t8*t168;
t70=t16+t65;
t16=t4*t179;
t65=t16+t70;
t16=t6*t181;
t70=t16+t65;
double**restrictxx int_v_list31=int_v_list3[1];
double*restrictxx int_v_list310=int_v_list31[0];
int_v_list310[29]=t70;
t16=t29*t77;
t65=t4*t120;
t93=t6*t216;
t100=t93+t65;
int_v_list110[7]=t100;
t65=t8*t100;
t93=t65+t16;
t16=t4*t76;
t65=t16+t93;
t16=t45*t185;
t93=t53*t187;
t117=t93+t16;
int_v_list210[16]=t117;
t16=t6*t117;
t93=t16+t65;
int_v_list310[28]=t93;
t16=t29*t252;
t65=t8*t258;
t118=t65+t16;
t16=t4*t134;
t65=t16+t118;
t16=t6*t204;
t118=t16+t65;
int_v_list310[27]=t118;
t16=t159*t179;
t65=t272*t181;
t135=t65+t16;
int_v_list310[26]=t135;
t16=t159*t76;
t65=t2+t16;
t16=t272*t117;
t145=t16+t65;
int_v_list310[25]=t145;
t16=t159*t134;
t65=t272*t204;
t153=t65+t16;
int_v_list310[24]=t153;
t16=t25*t179;
t65=t43*t181;
t162=t65+t16;
int_v_list310[23]=t162;
t16=t25*t76;
t65=t43*t117;
t76=t65+t16;
int_v_list310[22]=t76;
t16=t25*t134;
t65=t2+t16;
t2=t43*t204;
t16=t2+t65;
int_v_list310[21]=t16;
t2=t14*t69;
t65=int_v_oo2zeta12*t168;
t117=t65+t2;
t2=t159*t183;
t65=t2+t117;
t2=t159*t69;
t134=t272*t168;
t169=t134+t2;
int_v_list210[14]=t169;
t2=t272*t169;
t134=t2+t65;
int_v_list310[20]=t134;
t2=t159*t176;
t65=t272*t182;
t169=t65+t2;
t2=t1*t169;
t65=t14*t77;
t170=t65+t2;
t2=int_v_oo2zeta12*t100;
t173=t2+t170;
t170=t159*t222;
t179=t170+t173;
t170=t159*t77;
t173=t251+t170;
t170=t272*t100;
t181=t170+t173;
int_v_list210[13]=t181;
t170=t272*t181;
t173=t170+t179;
int_v_list310[19]=t173;
t170=t14*t252;
t179=int_v_oo2zeta12*t258;
t181=t179+t170;
t183=t159*t236;
t195=t183+t181;
t181=t159*t252;
t183=t272*t258;
t196=t183+t181;
int_v_list210[12]=t196;
t181=t272*t196;
t183=t181+t195;
int_v_list310[18]=t183;
t181=t159*t194;
t195=t25*t69;
t69=t43*t168;
t168=t69+t195;
int_v_list210[11]=t168;
t69=t272*t168;
t195=t69+t181;
int_v_list310[17]=t195;
t69=t25*t176;
t176=t43*t182;
t181=t176+t69;
t69=t1*t181;
t176=t159*t243;
t196=t176+t69;
t176=t25*t77;
t77=t43*t100;
t100=t77+t176;
int_v_list210[10]=t100;
t77=t272*t100;
t176=t77+t196;
int_v_list310[16]=t176;
t77=t159*t158;
t196=t272*t257;
t201=t196+t77;
int_v_list310[15]=t201;
t77=t25*t194;
t194=t117+t77;
t77=t43*t168;
t117=t77+t194;
int_v_list310[14]=t117;
t77=t2+t65;
t2=t25*t243;
t65=t2+t77;
t2=t43*t100;
t77=t2+t65;
int_v_list310[13]=t77;
t2=t170+t69;
t65=t179+t2;
t2=t25*t158;
t69=t2+t65;
t2=t43*t257;
t65=t2+t69;
int_v_list310[12]=t65;
t2=t29*t192;
t69=t159*t22;
t100=t272*t38;
t158=t100+t69;
int_v_list110[5]=t158;
t69=t8*t158;
t100=t69+t2;
t2=t159*t178;
t69=t2+t100;
t2=t272*t239;
t100=t2+t69;
int_v_list310[11]=t100;
t2=t29*t63;
t63=t1*t231;
t69=t63+t2;
t2=t159*t120;
t63=t165+t2;
t2=t272*t216;
t158=t2+t63;
int_v_list110[4]=t158;
t2=t8*t158;
t63=t2+t69;
t2=t159*t11;
t11=t2+t63;
t2=t9*t235;
t63=t45*t231;
t69=t63+t2;
t2=t53*t241;
t63=t2+t69;
int_v_list210[7]=t63;
t2=t272*t63;
t63=t2+t11;
int_v_list310[10]=t63;
t2=t29*t122;
t11=t159*t156;
t69=t272*t233;
t122=t69+t11;
int_v_list110[3]=t122;
t11=t8*t122;
t69=t11+t2;
t2=t159*t92;
t11=t2+t69;
t2=t272*t127;
t69=t2+t11;
int_v_list310[9]=t69;
t2=t14*t114;
t11=t25*t22;
t22=t43*t38;
t38=t22+t11;
int_v_list110[2]=t38;
t11=int_v_oo2zeta12*t38;
t22=t11+t2;
t2=t159*t133;
t11=t2+t22;
t2=t159*t114;
t22=t272*t38;
t92=t22+t2;
int_v_list210[5]=t92;
t2=t272*t92;
t22=t2+t11;
int_v_list310[8]=t22;
t2=t14*t137;
t11=t159*t142;
t92=t272*t150;
t122=t92+t11;
t11=t1*t122;
t92=t11+t2;
t2=t25*t120;
t11=t43*t216;
t120=t11+t2;
int_v_list110[1]=t120;
t2=int_v_oo2zeta12*t120;
t11=t2+t92;
t2=t159*t57;
t57=t2+t11;
t2=t159*t137;
t11=t1*t150;
t92=t11+t2;
t2=t272*t120;
t11=t2+t92;
int_v_list210[4]=t11;
t2=t272*t11;
t11=t2+t57;
int_v_list310[7]=t11;
t2=t14*t212;
t57=int_v_oo2zeta12*t155;
t92=t57+t2;
t2=t159*t140;
t57=t2+t92;
t2=t159*t212;
t92=t272*t155;
t127=t92+t2;
int_v_list210[3]=t127;
t2=t272*t127;
t92=t2+t57;
int_v_list310[6]=t92;
t2=t159*t89;
t57=t272*t5;
t127=t57+t2;
int_v_list310[5]=t127;
t2=t159*t47;
t57=t1*t143;
t133=t57+t2;
t2=t45*t143;
t140=t53*t154;
t142=t140+t2;
int_v_list210[1]=t142;
t2=t272*t142;
t140=t2+t133;
int_v_list310[4]=t140;
t2=t159*t59;
t133=t272*t82;
t156=t133+t2;
int_v_list310[3]=t156;
t2=t29*t114;
t114=t8*t38;
t38=t114+t2;
t2=t25*t89;
t89=t2+t38;
t2=t43*t5;
t5=t2+t89;
int_v_list310[2]=t5;
t2=t29*t137;
t38=t8*t120;
t89=t38+t2;
t2=t25*t47;
t38=t2+t89;
t2=t43*t142;
t47=t2+t38;
int_v_list310[1]=t47;
t2=t29*t212;
t38=t57+t2;
t2=t8*t155;
t57=t2+t38;
t2=t25*t59;
t38=t2+t57;
t2=t43*t82;
t57=t2+t38;
int_v_list310[0]=t57;
t2=t29*t182;
t38=t8*t188;
t59=t38+t2;
t2=t4*t185;
t4=t2+t59;
t2=t6*t187;
t6=t2+t4;
double**restrictxx int_v_list30=int_v_list3[0];
double*restrictxx int_v_list300=int_v_list30[0];
int_v_list300[9]=t6;
t2=t159*t185;
t4=t272*t187;
t38=t4+t2;
int_v_list300[8]=t38;
t2=t25*t185;
t4=t43*t187;
t59=t4+t2;
int_v_list300[7]=t59;
t2=t14*t182;
t4=int_v_oo2zeta12*t188;
t82=t4+t2;
t2=t159*t169;
t4=t2+t82;
t2=t159*t182;
t89=t272*t188;
t114=t89+t2;
int_v_list200[4]=t114;
t2=t272*t114;
t89=t2+t4;
int_v_list300[6]=t89;
t2=t159*t181;
t4=t25*t182;
t114=t43*t188;
t120=t114+t4;
int_v_list200[3]=t120;
t4=t272*t120;
t114=t4+t2;
int_v_list300[5]=t114;
t2=t25*t181;
t4=t82+t2;
t2=t43*t120;
t82=t2+t4;
int_v_list300[4]=t82;
t2=t29*t235;
t4=t8*t246;
t120=t4+t2;
t2=t159*t231;
t4=t2+t120;
t2=t272*t241;
t120=t2+t4;
int_v_list300[3]=t120;
t2=t14*t150;
t4=int_v_oo2zeta12*t163;
t14=t4+t2;
t2=t159*t122;
t4=t2+t14;
t2=t159*t150;
t14=t272*t163;
t122=t14+t2;
int_v_list200[1]=t122;
t2=t272*t122;
t14=t2+t4;
int_v_list300[2]=t14;
t2=t159*t143;
t4=t272*t154;
t122=t4+t2;
int_v_list300[1]=t122;
t2=t29*t150;
t4=t8*t163;
t8=t4+t2;
t2=t25*t143;
t4=t2+t8;
t2=t43*t154;
t8=t2+t4;
int_v_list300[0]=t8;
t2=t9*t136;
t4=t45*t132;
t25=t4+t2;
t2=t53*t138;
t4=t2+t25;
int_v_list230[28]=t4;
t2=t72*t132;
t25=t88*t138;
t29=t25+t2;
int_v_list230[27]=t29;
t2=t9*t203;
t25=t45*t75;
t43=t25+t2;
t2=t53*t211;
t25=t2+t43;
int_v_list230[25]=t25;
t2=t9*t271;
t9=t45*t189;
t43=t9+t2;
t2=t53*t254;
t9=t2+t43;
int_v_list230[21]=t9;
t2=t159*t79;
t43=t293+t2;
t2=t272*t290;
t72=t2+t43;
int_v_list130[18]=t72;
t2=t159*t111;
t43=t272*t298;
t75=t43+t2;
int_v_list130[17]=t75;
t2=t1*t97;
t1=t159*t172;
t43=t1+t2;
t1=t45*t97;
t2=t53*t200;
t45=t2+t1;
int_v_list030[5]=t45;
t1=t272*t45;
t2=t1+t43;
int_v_list130[15]=t2;
t1=t159*t245;
t43=t130+t1;
t1=t272*t248;
t45=t1+t43;
int_v_list130[11]=t45;
return 1;}
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i0303AB.cc����������������������������������������������������0000644�0013352�0000144�00000143170�07713556646�020336� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i0303eAB(){
/* the cost is 2283 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
double t125;
double t126;
double t127;
double t128;
double t129;
double t130;
double t131;
double t132;
double t133;
double t134;
double t135;
double t136;
double t137;
double t138;
double t139;
double t140;
double t141;
double t142;
double t143;
double t144;
double t145;
double t146;
double t147;
double t148;
double t149;
double t150;
double t151;
double t152;
double t153;
double t154;
double t155;
double t156;
double t157;
double t158;
double t159;
double t160;
double t161;
double t162;
double t163;
double t164;
double t165;
double t166;
double t167;
double t168;
double t169;
double t170;
double t171;
double t172;
double t173;
double t174;
double t175;
double t176;
double t177;
double t178;
double t179;
double t180;
double t181;
double t182;
double t183;
double t184;
double t185;
double t186;
double t187;
double t188;
double t189;
double t190;
double t191;
double t192;
double t193;
double t194;
double t195;
double t196;
double t197;
double t198;
double t199;
double t200;
double t201;
double t202;
double t203;
double t204;
double t205;
double t206;
double t207;
double t208;
double t209;
double t210;
double t211;
double t212;
double t213;
double t214;
double t215;
double t216;
double t217;
double t218;
double t219;
double t220;
double t221;
double t222;
double t223;
double t224;
double t225;
double t226;
double t227;
double t228;
double t229;
double t230;
double t231;
double t232;
double t233;
double t234;
double t235;
double t236;
double t237;
double t238;
double t239;
double t240;
double t241;
double t242;
double t243;
double t244;
double t245;
double t246;
double t247;
double t248;
double t249;
double t250;
double t251;
double t252;
double t253;
double t254;
double t255;
double t256;
double t257;
double t258;
double t259;
double t260;
double t261;
double t262;
double t263;
double t264;
double t265;
double t266;
double t267;
double t268;
double t269;
double t270;
double t271;
double t272;
double t273;
double t274;
double t275;
double t276;
double t277;
double t278;
double t279;
double t280;
double t281;
double t282;
double t283;
double t284;
double t285;
double t286;
double t287;
double t288;
double t289;
double t290;
double t291;
double t292;
double t293;
double t294;
double t295;
double t296;
double t297;
double t298;
double t299;
double t300;
double t301;
double t302;
double t303;
double t304;
double t305;
double t306;
double t307;
double t308;
double t309;
double t310;
double t311;
double t312;
double t313;
double t314;
double t315;
double t316;
double t317;
double t318;
double t319;
double t320;
double t321;
double t322;
double t323;
double t324;
double t325;
double t326;
double t327;
double t328;
double t329;
double t330;
double t331;
double t332;
double t333;
double t334;
double t335;
double t336;
double t337;
double t338;
double t339;
t1=0.5*int_v_ooze;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=int_v_W0-int_v_p340;
double*restrictxx int_v_list004=int_v_list00[4];
t4=t3*int_v_list004[0];
t5=int_v_p340-int_v_r30;
t6=t5*int_v_list003[0];
t7=t6+t4;
t4=int_v_W0-int_v_p120;
t6=t4*t7;
t8=t6+t2;
t6=2*int_v_ooze;
t9=t6*0.5;
t10=t9*t8;
t11=int_v_zeta12*int_v_ooze;
t12=int_v_oo2zeta34*t11;
t11=(-1)*t12;
t12=t11*int_v_list003[0];
double*restrictxx int_v_list002=int_v_list00[2];
t13=int_v_oo2zeta34*int_v_list002[0];
t14=t13+t12;
t12=t3*t7;
t13=t12+t14;
t12=t3*int_v_list003[0];
t15=t5*int_v_list002[0];
t16=t15+t12;
t12=t5*t16;
t15=t12+t13;
t12=int_v_zeta34*int_v_ooze;
t13=int_v_oo2zeta12*t12;
t12=(-1)*t13;
t13=t12*t15;
t17=t13+t10;
t10=t11*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t18=int_v_oo2zeta34*int_v_list001[0];
t19=t18+t10;
t10=t3*t16;
t18=t10+t19;
t10=t3*int_v_list002[0];
t20=t5*int_v_list001[0];
t21=t20+t10;
t10=t5*t21;
t20=t10+t18;
t10=int_v_oo2zeta12*t20;
t18=t10+t17;
t17=t9*t7;
t22=t11*int_v_list004[0];
t23=int_v_oo2zeta34*int_v_list003[0];
t24=t23+t22;
double*restrictxx int_v_list005=int_v_list00[5];
t22=t3*int_v_list005[0];
t23=t5*int_v_list004[0];
t25=t23+t22;
t22=t3*t25;
t23=t22+t24;
t22=t5*t7;
t26=t22+t23;
t22=t4*t26;
t23=t22+t17;
t17=t4*t23;
t22=t17+t18;
t17=int_v_ooze*3;
t18=0.5*t17;
t17=t18*t22;
t27=t18*t15;
t28=int_v_zeta12*t6;
t29=int_v_oo2zeta34*t28;
t28=t29*(-1);
t29=t28*t7;
t30=int_v_oo2zeta34*2;
t31=t30*t16;
t32=t31+t29;
t29=t3*t26;
t31=t29+t32;
t29=t5*t15;
t32=t29+t31;
t29=t4*t32;
t31=t29+t27;
t27=int_v_zeta34*t6;
t6=int_v_oo2zeta12*t27;
t27=(-1)*t6;
t6=t27*t31;
t29=t6+t17;
t6=t18*t20;
t17=t28*t16;
t33=t30*t21;
t34=t33+t17;
t17=t3*t15;
t33=t17+t34;
t17=t5*t20;
t34=t17+t33;
t17=t4*t34;
t33=t17+t6;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list13=int_v_list1[3];
double*restrictxx int_v_list130=int_v_list13[0];
int_v_list130[29]=t33;
t6=int_v_oo2zeta12*2;
t17=t6*t33;
t35=t17+t29;
t17=t18*t23;
t29=t12*t32;
t36=t29+t17;
t17=int_v_oo2zeta12*t34;
t37=t17+t36;
t36=t18*t26;
t38=t28*t25;
t39=t30*t7;
t40=t39+t38;
t38=t11*int_v_list005[0];
t39=int_v_oo2zeta34*int_v_list004[0];
t41=t39+t38;
double*restrictxx int_v_list006=int_v_list00[6];
t38=t3*int_v_list006[0];
t39=t5*int_v_list005[0];
t42=t39+t38;
t38=t3*t42;
t39=t38+t41;
t38=t5*t25;
t43=t38+t39;
t38=t3*t43;
t39=t38+t40;
t38=t5*t26;
t40=t38+t39;
t38=t4*t40;
t39=t38+t36;
t36=t4*t39;
t38=t36+t37;
t36=t4*t38;
t37=t36+t35;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list33=int_v_list3[3];
double*restrictxx int_v_list330=int_v_list33[0];
int_v_list330[99]=t37;
t35=int_v_W2-int_v_p342;
t36=t35*int_v_list004[0];
t44=int_v_p342-int_v_r32;
t45=t44*int_v_list003[0];
t46=t45+t36;
t36=t4*t46;
t45=t1*t36;
t47=t35*t7;
t48=t44*t16;
t49=t48+t47;
t47=t12*t49;
t48=t47+t45;
t50=t35*t16;
t51=t44*t21;
t52=t51+t50;
t50=int_v_oo2zeta12*t52;
t51=t50+t48;
t48=t1*t46;
t53=t35*t25;
t54=t44*t7;
t55=t54+t53;
t53=t4*t55;
t54=t53+t48;
t53=t4*t54;
t56=t53+t51;
t51=t9*t56;
t53=t9*t49;
t57=t35*t26;
t58=t44*t15;
t59=t58+t57;
t57=t4*t59;
t58=t57+t53;
t57=t27*t58;
t60=t57+t51;
t57=t9*t52;
t61=t35*t15;
t62=t44*t20;
t63=t62+t61;
t61=t4*t63;
t62=t61+t57;
int_v_list130[28]=t62;
t61=t6*t62;
t64=t61+t60;
t60=t9*t54;
t61=t12*t59;
t65=t61+t60;
t66=int_v_oo2zeta12*t63;
t67=t66+t65;
t65=t9*t55;
t68=t35*t43;
t69=t44*t26;
t70=t69+t68;
t68=t4*t70;
t69=t68+t65;
t68=t4*t69;
t71=t68+t67;
t67=t4*t71;
t68=t67+t64;
int_v_list330[98]=t68;
t64=int_v_W1-int_v_p341;
t67=t64*int_v_list004[0];
t72=int_v_p341-int_v_r31;
t73=t72*int_v_list003[0];
t74=t73+t67;
t67=t4*t74;
t73=t1*t67;
t75=t64*t7;
t76=t72*t16;
t77=t76+t75;
t75=t12*t77;
t76=t75+t73;
t78=t64*t16;
t79=t72*t21;
t80=t79+t78;
t78=int_v_oo2zeta12*t80;
t79=t78+t76;
t76=t1*t74;
t81=t64*t25;
t82=t72*t7;
t83=t82+t81;
t81=t4*t83;
t82=t81+t76;
t81=t4*t82;
t84=t81+t79;
t79=t9*t84;
t81=t9*t77;
t85=t64*t26;
t86=t72*t15;
t87=t86+t85;
t85=t4*t87;
t86=t85+t81;
t85=t27*t86;
t88=t85+t79;
t85=t9*t80;
t89=t64*t15;
t90=t72*t20;
t91=t90+t89;
t89=t4*t91;
t90=t89+t85;
int_v_list130[27]=t90;
t89=t6*t90;
t92=t89+t88;
t88=t9*t82;
t89=t12*t87;
t93=t89+t88;
t94=int_v_oo2zeta12*t91;
t95=t94+t93;
t93=t9*t83;
t96=t64*t43;
t43=t72*t26;
t97=t43+t96;
t43=t4*t97;
t96=t43+t93;
t43=t4*t96;
t98=t43+t95;
t43=t4*t98;
t95=t43+t92;
int_v_list330[97]=t95;
t43=t35*t46;
t92=t14+t43;
t43=t35*int_v_list003[0];
t99=t44*int_v_list002[0];
t100=t99+t43;
t43=t44*t100;
t99=t43+t92;
t43=t12*t99;
t92=t35*t100;
t101=t19+t92;
t92=t35*int_v_list002[0];
t102=t44*int_v_list001[0];
t103=t102+t92;
t92=t44*t103;
t102=t92+t101;
t92=int_v_oo2zeta12*t102;
t101=t92+t43;
t104=t35*int_v_list005[0];
t105=t44*int_v_list004[0];
t106=t105+t104;
t104=t35*t106;
t105=t24+t104;
t104=t44*t46;
t107=t104+t105;
t104=t4*t107;
t105=t4*t104;
t108=t105+t101;
t105=t1*t108;
t109=t1*t99;
t110=t11*t7;
t111=int_v_oo2zeta34*t16;
t112=t111+t110;
t110=t35*t55;
t111=t110+t112;
t110=t44*t49;
t113=t110+t111;
t110=t4*t113;
t111=t110+t109;
t110=t27*t111;
t114=t110+t105;
t110=t1*t102;
t115=t11*t16;
t116=int_v_oo2zeta34*t21;
t117=t116+t115;
t115=t35*t49;
t116=t115+t117;
t115=t44*t52;
t118=t115+t116;
t115=t4*t118;
t116=t115+t110;
int_v_list130[26]=t116;
t115=t6*t116;
t119=t115+t114;
t114=t1*t104;
t115=t12*t113;
t120=t115+t114;
t121=int_v_oo2zeta12*t118;
t122=t121+t120;
t120=t1*t107;
t123=t11*t25;
t124=int_v_oo2zeta34*t7;
t125=t124+t123;
t123=t35*t42;
t124=t44*t25;
t126=t124+t123;
t123=t35*t126;
t124=t123+t125;
t123=t44*t55;
t126=t123+t124;
t123=t4*t126;
t124=t123+t120;
t123=t4*t124;
t127=t123+t122;
t122=t4*t127;
t123=t122+t119;
int_v_list330[96]=t123;
t119=t35*t74;
t122=t64*int_v_list003[0];
t128=t72*int_v_list002[0];
t129=t128+t122;
t122=t44*t129;
t128=t122+t119;
t119=t12*t128;
t122=t35*t129;
t130=t64*int_v_list002[0];
t131=t72*int_v_list001[0];
t132=t131+t130;
t130=t44*t132;
t131=t130+t122;
t122=int_v_oo2zeta12*t131;
t130=t122+t119;
t133=t64*int_v_list005[0];
t134=t72*int_v_list004[0];
t135=t134+t133;
t133=t35*t135;
t134=t44*t74;
t136=t134+t133;
t133=t4*t136;
t134=t4*t133;
t137=t134+t130;
t130=t1*t137;
t134=t1*t128;
t138=t35*t83;
t139=t44*t77;
t140=t139+t138;
t138=t4*t140;
t139=t138+t134;
t134=t27*t139;
t138=t134+t130;
t130=t1*t131;
t134=t35*t77;
t141=t44*t80;
t142=t141+t134;
t134=t4*t142;
t141=t134+t130;
int_v_list130[25]=t141;
t130=t6*t141;
t134=t130+t138;
t130=t1*t133;
t138=t12*t140;
t143=t138+t130;
t130=int_v_oo2zeta12*t142;
t144=t130+t143;
t143=t1*t136;
t145=t64*t42;
t42=t72*t25;
t25=t42+t145;
t42=t35*t25;
t145=t44*t83;
t146=t145+t42;
t42=t4*t146;
t145=t42+t143;
t42=t4*t145;
t143=t42+t144;
t42=t4*t143;
t144=t42+t134;
int_v_list330[95]=t144;
t42=t64*t74;
t134=t14+t42;
t14=t72*t129;
t42=t14+t134;
t14=t12*t42;
t134=t64*t129;
t147=t19+t134;
t19=t72*t132;
t134=t19+t147;
t19=int_v_oo2zeta12*t134;
t147=t19+t14;
t148=t64*t135;
t149=t24+t148;
t24=t72*t74;
t148=t24+t149;
t24=t4*t148;
t149=t4*t24;
t150=t149+t147;
t149=t1*t150;
t151=t1*t42;
t152=t64*t83;
t153=t112+t152;
t112=t72*t77;
t152=t112+t153;
t112=t4*t152;
t153=t112+t151;
t112=t27*t153;
t154=t112+t149;
t112=t1*t134;
t155=t64*t77;
t156=t117+t155;
t117=t72*t80;
t155=t117+t156;
t117=t4*t155;
t156=t117+t112;
int_v_list130[24]=t156;
t117=t6*t156;
t157=t117+t154;
t117=t1*t24;
t154=t12*t152;
t158=t154+t117;
t159=int_v_oo2zeta12*t155;
t160=t159+t158;
t158=t1*t148;
t161=t64*t25;
t162=t125+t161;
t125=t72*t83;
t161=t125+t162;
t125=t4*t161;
t162=t125+t158;
t125=t4*t162;
t163=t125+t160;
t125=t4*t163;
t160=t125+t157;
int_v_list330[94]=t160;
t125=t28*t46;
t157=t30*t100;
t164=t157+t125;
t125=t35*t107;
t157=t125+t164;
t125=t44*t99;
t164=t125+t157;
t125=t4*t164;
t157=t27*t125;
t165=t28*t100;
t166=t30*t103;
t167=t166+t165;
t165=t35*t99;
t166=t165+t167;
t165=t44*t102;
t167=t165+t166;
t165=t4*t167;
int_v_list130[23]=t165;
t166=t6*t165;
t168=t166+t157;
t157=t12*t164;
t166=int_v_oo2zeta12*t167;
t169=t166+t157;
t170=t28*t106;
t171=t30*t46;
t172=t171+t170;
t170=t35*int_v_list006[0];
t171=t44*int_v_list005[0];
t173=t171+t170;
t170=t35*t173;
t171=t41+t170;
t170=t44*t106;
t106=t170+t171;
t170=t35*t106;
t106=t170+t172;
t170=t44*t107;
t171=t170+t106;
t106=t4*t171;
t170=t4*t106;
t172=t170+t169;
t170=t4*t172;
t173=t170+t168;
int_v_list330[93]=t173;
t168=t11*t74;
t170=int_v_oo2zeta34*t129;
t174=t170+t168;
t168=t35*t136;
t170=t168+t174;
t168=t44*t128;
t174=t168+t170;
t168=t4*t174;
t170=t27*t168;
t175=t11*t129;
t176=int_v_oo2zeta34*t132;
t177=t176+t175;
t175=t35*t128;
t176=t175+t177;
t175=t44*t131;
t177=t175+t176;
t175=t4*t177;
int_v_list130[22]=t175;
t176=t6*t175;
t178=t176+t170;
t170=t12*t174;
t176=int_v_oo2zeta12*t177;
t179=t176+t170;
t180=t11*t135;
t181=int_v_oo2zeta34*t74;
t182=t181+t180;
t180=t64*int_v_list006[0];
t181=t72*int_v_list005[0];
t183=t181+t180;
t180=t35*t183;
t181=t44*t135;
t184=t181+t180;
t180=t35*t184;
t181=t180+t182;
t180=t44*t136;
t182=t180+t181;
t180=t4*t182;
t181=t4*t180;
t184=t181+t179;
t179=t4*t184;
t181=t179+t178;
int_v_list330[92]=t181;
t178=t35*t148;
t179=t44*t42;
t185=t179+t178;
t178=t4*t185;
t179=t27*t178;
t186=t35*t42;
t187=t44*t134;
t188=t187+t186;
t186=t4*t188;
int_v_list130[21]=t186;
t187=t6*t186;
t189=t187+t179;
t179=t12*t185;
t187=int_v_oo2zeta12*t188;
t190=t187+t179;
t191=t64*t183;
t183=t41+t191;
t41=t72*t135;
t191=t41+t183;
t41=t35*t191;
t183=t44*t148;
t192=t183+t41;
t41=t4*t192;
t183=t4*t41;
t193=t183+t190;
t183=t4*t193;
t190=t183+t189;
int_v_list330[91]=t190;
t183=t28*t74;
t189=t30*t129;
t194=t189+t183;
t183=t64*t148;
t189=t183+t194;
t183=t72*t42;
t194=t183+t189;
t183=t4*t194;
t189=t27*t183;
t195=t28*t129;
t196=t30*t132;
t197=t196+t195;
t195=t64*t42;
t196=t195+t197;
t195=t72*t134;
t197=t195+t196;
t195=t4*t197;
int_v_list130[20]=t195;
t196=t6*t195;
t198=t196+t189;
t189=t12*t194;
t196=int_v_oo2zeta12*t197;
t199=t196+t189;
t200=t28*t135;
t135=t30*t74;
t201=t135+t200;
t135=t64*t191;
t191=t135+t201;
t135=t72*t148;
t200=t135+t191;
t135=t4*t200;
t191=t4*t135;
t201=t191+t199;
t191=t4*t201;
t202=t191+t198;
int_v_list330[90]=t202;
t191=int_v_W2-int_v_p122;
t198=t191*t38;
int_v_list330[89]=t198;
t203=t1*t22;
t204=t191*t71;
t205=t204+t203;
int_v_list330[88]=t205;
t204=t191*t98;
int_v_list330[87]=t204;
t206=t191*t127;
t207=t51+t206;
int_v_list330[86]=t207;
t51=t1*t84;
t206=t191*t143;
t208=t206+t51;
int_v_list330[85]=t208;
t51=t191*t163;
int_v_list330[84]=t51;
t206=t18*t108;
t209=t191*t172;
t210=t209+t206;
int_v_list330[83]=t210;
t206=t9*t137;
t209=t191*t184;
t211=t209+t206;
int_v_list330[82]=t211;
t209=t191*t193;
t212=t149+t209;
int_v_list330[81]=t212;
t149=t191*t201;
int_v_list330[80]=t149;
t209=int_v_W1-int_v_p121;
t213=t38*t209;
int_v_list330[79]=t213;
t38=t209*t71;
int_v_list330[78]=t38;
t71=t209*t98;
t98=t203+t71;
int_v_list330[77]=t98;
t71=t209*t127;
int_v_list330[76]=t71;
t127=t209*t143;
t143=t1*t56;
t203=t143+t127;
int_v_list330[75]=t203;
t127=t209*t163;
t143=t79+t127;
int_v_list330[74]=t143;
t79=t209*t172;
int_v_list330[73]=t79;
t127=t209*t184;
t163=t105+t127;
int_v_list330[72]=t163;
t105=t209*t193;
t127=t206+t105;
int_v_list330[71]=t127;
t105=t18*t150;
t172=t209*t201;
t184=t172+t105;
int_v_list330[70]=t184;
t105=t12*t31;
t172=int_v_oo2zeta12*t33;
t33=t172+t105;
t105=t191*t39;
t172=t191*t105;
t105=t172+t33;
int_v_list330[69]=t105;
t172=t191*t23;
t193=t1*t172;
t201=t12*t58;
t206=t201+t193;
t193=int_v_oo2zeta12*t62;
t62=t193+t206;
t206=t1*t23;
t214=t191*t69;
t215=t214+t206;
t214=t191*t215;
t215=t214+t62;
int_v_list330[68]=t215;
t62=t12*t86;
t214=int_v_oo2zeta12*t90;
t90=t214+t62;
t216=t191*t96;
t217=t191*t216;
t216=t217+t90;
int_v_list330[67]=t216;
t90=t1*t8;
t217=t191*t54;
t218=t217+t90;
t217=t9*t218;
t219=t12*t111;
t220=t219+t217;
t217=int_v_oo2zeta12*t116;
t116=t217+t220;
t220=t191*t124;
t221=t60+t220;
t60=t191*t221;
t220=t60+t116;
int_v_list330[66]=t220;
t60=t191*t82;
t116=t1*t60;
t221=t12*t139;
t222=t221+t116;
t116=int_v_oo2zeta12*t141;
t141=t116+t222;
t222=t1*t82;
t223=t191*t145;
t224=t223+t222;
t222=t191*t224;
t223=t222+t141;
int_v_list330[65]=t223;
t141=t12*t153;
t222=int_v_oo2zeta12*t156;
t156=t222+t141;
t224=t191*t162;
t225=t191*t224;
t224=t225+t156;
int_v_list330[64]=t224;
t156=t9*t36;
t225=t191*t104;
t226=t225+t156;
t156=t18*t226;
t225=t12*t125;
t227=t225+t156;
t156=int_v_oo2zeta12*t165;
t165=t156+t227;
t227=t18*t104;
t228=t191*t106;
t229=t228+t227;
t227=t191*t229;
t228=t227+t165;
int_v_list330[63]=t228;
t165=t191*t133;
t227=t73+t165;
t73=t9*t227;
t165=t12*t168;
t229=t165+t73;
t73=int_v_oo2zeta12*t175;
t175=t73+t229;
t229=t9*t133;
t230=t191*t180;
t231=t230+t229;
t230=t191*t231;
t231=t230+t175;
int_v_list330[62]=t231;
t175=t191*t24;
t230=t1*t175;
t232=t12*t178;
t233=t232+t230;
t230=int_v_oo2zeta12*t186;
t186=t230+t233;
t233=t191*t41;
t234=t117+t233;
t117=t191*t234;
t233=t117+t186;
int_v_list330[61]=t233;
t117=t12*t183;
t186=int_v_oo2zeta12*t195;
t195=t186+t117;
t234=t191*t135;
t235=t191*t234;
t234=t235+t195;
int_v_list330[60]=t234;
t195=t209*t39;
t39=t191*t195;
int_v_list330[59]=t39;
t235=t209*t23;
t23=t1*t235;
t236=t209*t69;
t69=t191*t236;
t237=t69+t23;
int_v_list330[58]=t237;
t69=t209*t96;
t96=t206+t69;
t69=t191*t96;
int_v_list330[57]=t69;
t206=t209*t54;
t238=t9*t206;
t239=t209*t124;
t124=t191*t239;
t240=t124+t238;
int_v_list330[56]=t240;
t124=t209*t82;
t82=t90+t124;
t90=t1*t82;
t124=t209*t145;
t145=t1*t54;
t54=t145+t124;
t124=t191*t54;
t145=t124+t90;
int_v_list330[55]=t145;
t90=t209*t162;
t124=t88+t90;
t88=t191*t124;
int_v_list330[54]=t88;
t90=t209*t104;
t104=t18*t90;
t162=t209*t106;
t106=t191*t162;
t238=t106+t104;
int_v_list330[53]=t238;
t104=t209*t133;
t106=t45+t104;
t45=t9*t106;
t104=t209*t180;
t133=t114+t104;
t104=t191*t133;
t114=t104+t45;
int_v_list330[52]=t114;
t104=t9*t67;
t180=t209*t24;
t241=t180+t104;
t104=t1*t241;
t180=t209*t41;
t41=t229+t180;
t180=t191*t41;
t229=t180+t104;
int_v_list330[51]=t229;
t104=t18*t24;
t24=t209*t135;
t135=t24+t104;
t24=t191*t135;
int_v_list330[50]=t24;
t104=t209*t195;
t180=t33+t104;
int_v_list330[49]=t180;
t33=t193+t201;
t104=t209*t236;
t193=t104+t33;
int_v_list330[48]=t193;
t33=t62+t23;
t23=t214+t33;
t33=t209*t96;
t62=t33+t23;
int_v_list330[47]=t62;
t23=t217+t219;
t33=t209*t239;
t96=t33+t23;
int_v_list330[46]=t96;
t23=t1*t206;
t33=t221+t23;
t23=t116+t33;
t33=t209*t54;
t54=t33+t23;
int_v_list330[45]=t54;
t23=t9*t82;
t33=t141+t23;
t23=t222+t33;
t33=t209*t124;
t104=t33+t23;
int_v_list330[44]=t104;
t23=t156+t225;
t33=t209*t162;
t116=t33+t23;
int_v_list330[43]=t116;
t23=t1*t90;
t33=t165+t23;
t23=t73+t33;
t33=t209*t133;
t73=t33+t23;
int_v_list330[42]=t73;
t23=t232+t45;
t33=t230+t23;
t23=t209*t41;
t41=t23+t33;
int_v_list330[41]=t41;
t23=t18*t241;
t33=t117+t23;
t23=t186+t33;
t33=t209*t135;
t45=t33+t23;
int_v_list330[40]=t45;
t23=t191*t32;
t33=t27*t23;
t117=t191*t34;
int_v_list130[19]=t117;
t124=t6*t117;
t117=t124+t33;
t33=t17+t29;
t17=t191*t40;
t29=t191*t17;
t17=t29+t33;
t29=t191*t17;
t17=t29+t117;
int_v_list330[39]=t17;
t29=t191*t59;
t117=t1*t15;
t124=t117+t29;
t29=t27*t124;
t133=t10+t13;
t10=t191*t26;
t13=t191*t10;
t135=t13+t133;
t13=t1*t135;
t141=t13+t29;
t13=t191*t63;
t29=t1*t20;
t156=t29+t13;
int_v_list130[18]=t156;
t13=t6*t156;
t156=t13+t141;
t13=t1*t10;
t10=t61+t13;
t13=t66+t10;
t10=t191*t70;
t141=t1*t26;
t162=t141+t10;
t10=t191*t162;
t162=t10+t13;
t10=t191*t162;
t13=t10+t156;
int_v_list330[38]=t13;
t10=t191*t87;
t156=t27*t10;
t162=t191*t91;
int_v_list130[17]=t162;
t165=t6*t162;
t162=t165+t156;
t156=t94+t89;
t165=t191*t97;
t186=t191*t165;
t165=t186+t156;
t156=t191*t165;
t165=t156+t162;
int_v_list330[37]=t165;
t156=t191*t7;
t162=t1*t156;
t186=t47+t162;
t162=t50+t186;
t186=t191*t55;
t195=t1*t7;
t201=t195+t186;
t186=t191*t201;
t214=t186+t162;
t162=t9*t214;
t186=t191*t113;
t217=t53+t186;
t53=t27*t217;
t186=t53+t162;
t53=t191*t118;
t162=t57+t53;
int_v_list130[16]=t162;
t53=t6*t162;
t57=t53+t186;
t53=t9*t201;
t162=t115+t53;
t53=t121+t162;
t162=t191*t126;
t186=t65+t162;
t65=t191*t186;
t162=t65+t53;
t53=t191*t162;
t65=t53+t57;
int_v_list330[36]=t65;
t53=t78+t75;
t57=t191*t83;
t162=t191*t57;
t186=t162+t53;
t53=t18*t186;
t162=t27*t57;
t57=t191*t77;
t201=t6*t57;
t219=t201+t162;
t162=t12*t83;
t201=int_v_oo2zeta12*t77;
t221=t201+t162;
t162=t191*t25;
t25=t191*t162;
t162=t25+t221;
t25=t191*t162;
t162=t25+t219;
t25=t35*t162;
t162=t25+t53;
t25=t27*t57;
t53=t191*t80;
double**restrictxx int_v_list12=int_v_list1[2];
double*restrictxx int_v_list120=int_v_list12[0];
int_v_list120[9]=t53;
t201=t6*t53;
t53=t201+t25;
t25=t191*t186;
t201=t25+t53;
double**restrictxx int_v_list32=int_v_list3[2];
double*restrictxx int_v_list320=int_v_list32[0];
int_v_list320[21]=t201;
t25=t44*t201;
t53=t25+t162;
int_v_list330[35]=t53;
t25=t191*t152;
t162=t27*t25;
t201=t191*t155;
int_v_list130[14]=t201;
t219=t6*t201;
t201=t219+t162;
t162=t159+t154;
t219=t191*t161;
t221=t191*t219;
t219=t221+t162;
t162=t191*t219;
t219=t162+t201;
int_v_list330[34]=t219;
t162=t191*t46;
t201=t2+t162;
t162=t9*t201;
t221=t43+t162;
t43=t92+t221;
t92=t9*t46;
t162=t191*t107;
t221=t162+t92;
t92=t191*t221;
t162=t92+t43;
t43=t18*t162;
t92=t18*t99;
t222=t191*t164;
t225=t222+t92;
t92=t27*t225;
t222=t92+t43;
t43=t18*t102;
t92=t191*t167;
t230=t92+t43;
int_v_list130[13]=t230;
t43=t6*t230;
t92=t43+t222;
t43=t18*t221;
t221=t157+t43;
t43=t166+t221;
t157=t18*t107;
t166=t191*t171;
t221=t166+t157;
t157=t191*t221;
t166=t157+t43;
t43=t191*t166;
t157=t43+t92;
int_v_list330[33]=t157;
t43=t191*t74;
t92=t1*t43;
t166=t119+t92;
t92=t122+t166;
t166=t191*t136;
t221=t76+t166;
t76=t191*t221;
t166=t76+t92;
t76=t9*t166;
t92=t9*t128;
t222=t191*t174;
t230=t222+t92;
t222=t27*t230;
t232=t222+t76;
t76=t9*t131;
t222=t191*t177;
t236=t222+t76;
int_v_list130[12]=t236;
t222=t6*t236;
t236=t222+t232;
t222=t9*t221;
t221=t170+t222;
t222=t176+t221;
t221=t9*t136;
t232=t191*t182;
t239=t232+t221;
t232=t191*t239;
t239=t232+t222;
t222=t191*t239;
t232=t222+t236;
int_v_list330[32]=t232;
t222=t191*t148;
t236=t191*t222;
t239=t147+t236;
t147=t1*t239;
t236=t191*t185;
t242=t151+t236;
t151=t27*t242;
t236=t151+t147;
t147=t191*t188;
t151=t112+t147;
int_v_list130[11]=t151;
t112=t6*t151;
t147=t112+t236;
t112=t1*t222;
t151=t179+t112;
t112=t187+t151;
t151=t191*t192;
t222=t158+t151;
t151=t191*t222;
t158=t151+t112;
t112=t191*t158;
t151=t112+t147;
int_v_list330[31]=t151;
t112=t191*t194;
t147=t27*t112;
t158=t191*t197;
int_v_list130[10]=t158;
t222=t6*t158;
t158=t222+t147;
t147=t191*t200;
t222=t191*t147;
t147=t199+t222;
t199=t191*t147;
t147=t199+t158;
int_v_list330[30]=t147;
t158=t209*t32;
t32=t12*t158;
t199=t209*t34;
int_v_list130[9]=t199;
t222=int_v_oo2zeta12*t199;
t236=t222+t32;
t32=t209*t40;
t40=t191*t32;
t222=t191*t40;
t40=t222+t236;
int_v_list330[29]=t40;
t222=t209*t59;
t59=t12*t222;
t236=t209*t26;
t26=t191*t236;
t243=t1*t26;
t244=t243+t59;
t59=t209*t63;
int_v_list130[8]=t59;
t243=int_v_oo2zeta12*t59;
t245=t243+t244;
t243=t209*t70;
t70=t191*t243;
t244=t1*t236;
t246=t244+t70;
t70=t191*t246;
t246=t70+t245;
int_v_list330[28]=t246;
t70=t209*t87;
t87=t117+t70;
t70=t12*t87;
t117=t209*t91;
t245=t29+t117;
int_v_list130[7]=t245;
t29=int_v_oo2zeta12*t245;
t117=t29+t70;
t29=t209*t97;
t70=t141+t29;
t29=t191*t70;
t97=t191*t29;
t29=t97+t117;
int_v_list330[27]=t29;
t97=t209*t55;
t117=t191*t97;
t141=t209*t7;
t7=t1*t141;
t247=t7+t117;
t117=t9*t247;
t248=t209*t113;
t113=t12*t248;
t249=t113+t117;
t113=t209*t118;
int_v_list130[6]=t113;
t117=int_v_oo2zeta12*t113;
t250=t117+t249;
t117=t9*t97;
t249=t209*t126;
t126=t191*t249;
t251=t126+t117;
t117=t191*t251;
t126=t117+t250;
int_v_list330[26]=t126;
t117=t209*t83;
t83=t195+t117;
t117=t191*t83;
t195=t1*t117;
t250=t209*t140;
t140=t1*t49;
t251=t140+t250;
t140=t12*t251;
t250=t140+t195;
t140=t209*t142;
t195=t1*t52;
t252=t195+t140;
int_v_list130[5]=t252;
t140=int_v_oo2zeta12*t252;
t195=t140+t250;
t140=t1*t83;
t250=t209*t146;
t146=t1*t55;
t55=t146+t250;
t146=t191*t55;
t250=t146+t140;
t140=t191*t250;
t146=t140+t195;
int_v_list330[25]=t146;
t140=t209*t152;
t152=t81+t140;
t81=t12*t152;
t140=t209*t155;
t195=t85+t140;
int_v_list130[4]=t195;
t85=int_v_oo2zeta12*t195;
t140=t85+t81;
t81=t209*t161;
t85=t93+t81;
t81=t191*t85;
t93=t191*t81;
t81=t93+t140;
int_v_list330[24]=t81;
t93=t209*t46;
t46=t9*t93;
t140=t209*t107;
t107=t191*t140;
t161=t107+t46;
t46=t18*t161;
t107=t209*t164;
t164=t12*t107;
t250=t164+t46;
t46=t209*t167;
int_v_list130[3]=t46;
t164=int_v_oo2zeta12*t46;
t253=t164+t250;
t164=t18*t140;
t250=t209*t171;
t171=t191*t250;
t254=t171+t164;
t164=t191*t254;
t171=t164+t253;
int_v_list330[23]=t171;
t164=t209*t74;
t253=t2+t164;
t2=t1*t253;
t164=t209*t136;
t136=t48+t164;
t48=t191*t136;
t164=t48+t2;
t2=t9*t164;
t48=t209*t174;
t174=t109+t48;
t48=t12*t174;
t109=t48+t2;
t2=t209*t177;
t48=t110+t2;
int_v_list130[2]=t48;
t2=int_v_oo2zeta12*t48;
t110=t2+t109;
t2=t9*t136;
t109=t209*t182;
t182=t120+t109;
t109=t191*t182;
t120=t109+t2;
t109=t191*t120;
t120=t109+t110;
int_v_list330[22]=t120;
t109=t9*t74;
t74=t209*t148;
t110=t74+t109;
t74=t191*t110;
t109=t1*t74;
t254=t209*t185;
t185=t92+t254;
t92=t12*t185;
t254=t92+t109;
t92=t209*t188;
t109=t76+t92;
int_v_list130[1]=t109;
t76=int_v_oo2zeta12*t109;
t92=t76+t254;
t76=t1*t110;
t254=t209*t192;
t192=t221+t254;
t221=t191*t192;
t254=t221+t76;
t76=t191*t254;
t221=t76+t92;
int_v_list330[21]=t221;
t76=t18*t42;
t92=t209*t194;
t194=t92+t76;
t76=t12*t194;
t92=t18*t134;
t254=t209*t197;
t255=t254+t92;
int_v_list130[0]=t255;
t92=int_v_oo2zeta12*t255;
t254=t92+t76;
t76=t18*t148;
t92=t209*t200;
t148=t92+t76;
t76=t191*t148;
t92=t191*t76;
t76=t92+t254;
int_v_list330[20]=t76;
t92=t209*t32;
t32=t33+t92;
t33=t191*t32;
int_v_list330[19]=t33;
t92=t66+t61;
t61=t209*t243;
t66=t61+t92;
t61=t191*t66;
t92=t209*t236;
t200=t133+t92;
t92=t1*t200;
t133=t92+t61;
int_v_list330[18]=t133;
t61=t89+t244;
t89=t94+t61;
t61=t209*t70;
t70=t61+t89;
t61=t191*t70;
int_v_list330[17]=t61;
t89=t50+t47;
t47=t209*t97;
t50=t47+t89;
t47=t9*t50;
t89=t121+t115;
t94=t209*t249;
t115=t94+t89;
t89=t191*t115;
t94=t89+t47;
int_v_list330[16]=t94;
t47=t75+t7;
t7=t78+t47;
t47=t209*t83;
t75=t47+t7;
t7=t1*t75;
t47=t1*t97;
t78=t138+t47;
t47=t130+t78;
t78=t209*t55;
t55=t78+t47;
t47=t191*t55;
t78=t47+t7;
int_v_list330[15]=t78;
t7=t9*t83;
t47=t154+t7;
t7=t159+t47;
t47=t209*t85;
t83=t47+t7;
t7=t191*t83;
int_v_list330[14]=t7;
t47=t209*t140;
t85=t101+t47;
t47=t18*t85;
t89=t209*t250;
t97=t169+t89;
t89=t191*t97;
t101=t89+t47;
int_v_list330[13]=t101;
t47=t1*t93;
t89=t119+t47;
t47=t122+t89;
t89=t209*t136;
t119=t89+t47;
t47=t9*t119;
t89=t1*t140;
t121=t170+t89;
t89=t176+t121;
t121=t209*t182;
t122=t121+t89;
t89=t191*t122;
t121=t89+t47;
int_v_list330[12]=t121;
t89=t9*t253;
t130=t14+t89;
t14=t19+t130;
t19=t209*t110;
t89=t19+t14;
t14=t1*t89;
t19=t179+t2;
t2=t187+t19;
t19=t209*t192;
t130=t19+t2;
t2=t191*t130;
t19=t2+t14;
int_v_list330[11]=t19;
t2=t18*t110;
t14=t189+t2;
t2=t196+t14;
t14=t209*t148;
t110=t14+t2;
t2=t191*t110;
int_v_list330[10]=t2;
t14=t27*t158;
t136=t6*t199;
t138=t136+t14;
t14=t209*t32;
t32=t14+t138;
int_v_list330[9]=t32;
t14=t27*t222;
t136=t6*t59;
t59=t136+t14;
t14=t209*t66;
t66=t14+t59;
int_v_list330[8]=t66;
t14=t27*t87;
t59=t92+t14;
t14=t6*t245;
t92=t14+t59;
t14=t209*t70;
t59=t14+t92;
int_v_list330[7]=t59;
t14=t27*t248;
t70=t6*t113;
t92=t70+t14;
t14=t209*t115;
t70=t14+t92;
int_v_list330[6]=t70;
t14=t27*t251;
t92=t1*t50;
t113=t92+t14;
t14=t6*t252;
t92=t14+t113;
t14=t209*t55;
t55=t14+t92;
int_v_list330[5]=t55;
t14=t9*t75;
t92=t27*t152;
t113=t92+t14;
t14=t6*t195;
t92=t14+t113;
t14=t209*t83;
t83=t14+t92;
int_v_list330[4]=t83;
t14=t27*t107;
t92=t6*t46;
t46=t92+t14;
t14=t209*t97;
t92=t14+t46;
int_v_list330[3]=t92;
t14=t27*t174;
t46=t1*t85;
t97=t46+t14;
t14=t6*t48;
t46=t14+t97;
t14=t209*t122;
t48=t14+t46;
int_v_list330[2]=t48;
t14=t27*t185;
t46=t47+t14;
t14=t6*t109;
t47=t14+t46;
t14=t209*t130;
t46=t14+t47;
int_v_list330[1]=t46;
t14=t18*t89;
t47=t27*t194;
t97=t47+t14;
t14=t6*t255;
t47=t14+t97;
t14=t209*t110;
t97=t14+t47;
int_v_list330[0]=t97;
t14=t4*int_v_list003[0];
t47=t1*t14;
t109=t12*t16;
t110=t109+t47;
t113=int_v_oo2zeta12*t21;
t115=t113+t110;
t110=t4*t8;
t122=t110+t115;
t110=t9*t122;
t115=t9*t16;
t130=t4*t15;
t136=t130+t115;
t115=t27*t136;
t130=t115+t110;
t110=t9*t21;
t115=t4*t20;
t138=t115+t110;
int_v_list120[17]=t138;
t110=t6*t138;
t115=t110+t130;
t110=t4*t22;
t130=t110+t115;
int_v_list320[59]=t130;
t110=t12*t100;
t115=int_v_oo2zeta12*t103;
t140=t115+t110;
t148=t4*t36;
t154=t148+t140;
t148=t1*t154;
t159=t1*t100;
t169=t4*t49;
t170=t169+t159;
t169=t27*t170;
t176=t169+t148;
t169=t1*t103;
t179=t4*t52;
t182=t179+t169;
int_v_list120[16]=t182;
t179=t6*t182;
t187=t179+t176;
t176=t4*t56;
t179=t176+t187;
int_v_list320[58]=t179;
t176=t12*t129;
t187=int_v_oo2zeta12*t132;
t189=t187+t176;
t192=t4*t67;
t195=t192+t189;
t192=t1*t195;
t196=t1*t129;
t199=t4*t77;
t236=t199+t196;
t199=t27*t236;
t243=t199+t192;
t199=t1*t132;
t244=t4*t80;
t245=t244+t199;
int_v_list120[15]=t245;
t244=t6*t245;
t249=t244+t243;
t243=t4*t84;
t244=t243+t249;
int_v_list320[57]=t244;
t243=t4*t99;
t249=t27*t243;
t250=t4*t102;
int_v_list120[14]=t250;
t252=t6*t250;
t254=t252+t249;
t249=t4*t108;
t252=t249+t254;
int_v_list320[56]=t252;
t249=t4*t128;
t254=t27*t249;
t255=t4*t131;
int_v_list120[13]=t255;
t256=t6*t255;
t257=t256+t254;
t254=t4*t137;
t256=t254+t257;
int_v_list320[55]=t256;
t254=t4*t42;
t257=t27*t254;
t258=t4*t134;
int_v_list120[12]=t258;
t259=t6*t258;
t260=t259+t257;
t257=t4*t150;
t259=t257+t260;
int_v_list320[54]=t259;
t257=t191*t22;
int_v_list320[53]=t257;
t260=t1*t122;
t261=t191*t56;
t262=t261+t260;
int_v_list320[52]=t262;
t261=t191*t84;
int_v_list320[51]=t261;
t263=t9*t154;
t264=t191*t108;
t265=t264+t263;
int_v_list320[50]=t265;
t263=t191*t137;
t264=t192+t263;
int_v_list320[49]=t264;
t192=t191*t150;
int_v_list320[48]=t192;
t263=t209*t22;
int_v_list320[47]=t263;
t266=t209*t56;
int_v_list320[46]=t266;
t56=t209*t84;
t267=t260+t56;
int_v_list320[45]=t267;
t56=t209*t108;
int_v_list320[44]=t56;
t108=t209*t137;
t137=t148+t108;
int_v_list320[43]=t137;
t108=t9*t195;
t148=t209*t150;
t150=t148+t108;
int_v_list320[42]=t150;
t108=t12*t136;
t148=int_v_oo2zeta12*t138;
t138=t148+t108;
t108=t191*t172;
t148=t108+t138;
int_v_list320[41]=t148;
t108=t191*t8;
t172=t1*t108;
t260=t12*t170;
t268=t260+t172;
t172=int_v_oo2zeta12*t182;
t182=t172+t268;
t268=t191*t218;
t218=t268+t182;
int_v_list320[40]=t218;
t182=t12*t236;
t268=int_v_oo2zeta12*t245;
t245=t268+t182;
t269=t191*t60;
t60=t269+t245;
int_v_list320[39]=t60;
t245=t191*t36;
t269=t47+t245;
t245=t9*t269;
t270=t12*t243;
t271=t270+t245;
t245=int_v_oo2zeta12*t250;
t250=t245+t271;
t271=t191*t226;
t226=t271+t250;
int_v_list320[38]=t226;
t250=t191*t67;
t271=t1*t250;
t272=t12*t249;
t273=t272+t271;
t271=int_v_oo2zeta12*t255;
t255=t271+t273;
t273=t191*t227;
t227=t273+t255;
int_v_list320[37]=t227;
t255=t12*t254;
t273=int_v_oo2zeta12*t258;
t258=t273+t255;
t274=t191*t175;
t175=t274+t258;
int_v_list320[36]=t175;
t258=t191*t235;
int_v_list320[35]=t258;
t274=t209*t8;
t8=t1*t274;
t275=t191*t206;
t276=t275+t8;
int_v_list320[34]=t276;
t275=t191*t82;
int_v_list320[33]=t275;
t277=t209*t36;
t36=t9*t277;
t278=t191*t90;
t279=t278+t36;
int_v_list320[32]=t279;
t36=t209*t67;
t67=t47+t36;
t36=t1*t67;
t47=t191*t106;
t278=t47+t36;
int_v_list320[31]=t278;
t36=t191*t241;
int_v_list320[30]=t36;
t47=t209*t235;
t235=t138+t47;
int_v_list320[29]=t235;
t47=t172+t260;
t138=t209*t206;
t172=t138+t47;
int_v_list320[28]=t172;
t47=t182+t8;
t8=t268+t47;
t47=t209*t82;
t82=t47+t8;
int_v_list320[27]=t82;
t8=t245+t270;
t47=t209*t90;
t90=t47+t8;
int_v_list320[26]=t90;
t8=t1*t277;
t47=t272+t8;
t8=t271+t47;
t47=t209*t106;
t106=t47+t8;
int_v_list320[25]=t106;
t8=t9*t67;
t47=t255+t8;
t8=t273+t47;
t47=t209*t241;
t138=t47+t8;
int_v_list320[24]=t138;
t8=t191*t15;
t47=t27*t8;
t182=t191*t20;
int_v_list120[11]=t182;
t206=t6*t182;
t182=t206+t47;
t47=t191*t135;
t135=t47+t182;
int_v_list320[23]=t135;
t47=t191*t49;
t182=t1*t16;
t206=t182+t47;
t47=t27*t206;
t241=t113+t109;
t109=t191*t156;
t113=t109+t241;
t109=t1*t113;
t156=t109+t47;
t47=t191*t52;
t109=t1*t21;
t245=t109+t47;
int_v_list120[10]=t245;
t47=t6*t245;
t245=t47+t156;
t47=t191*t214;
t156=t47+t245;
int_v_list320[22]=t156;
t47=t191*int_v_list003[0];
t214=t1*t47;
t245=t110+t214;
t110=t115+t245;
t115=t191*t201;
t201=t115+t110;
t110=t9*t201;
t115=t9*t100;
t214=t191*t99;
t245=t214+t115;
t115=t27*t245;
t214=t115+t110;
t110=t9*t103;
t115=t191*t102;
t255=t115+t110;
int_v_list120[8]=t255;
t110=t6*t255;
t115=t110+t214;
t110=t191*t162;
t162=t110+t115;
int_v_list320[20]=t162;
t110=t191*t43;
t43=t189+t110;
t110=t1*t43;
t115=t191*t128;
t189=t196+t115;
t115=t27*t189;
t196=t115+t110;
t110=t191*t131;
t115=t199+t110;
int_v_list120[7]=t115;
t110=t6*t115;
t115=t110+t196;
t110=t191*t166;
t166=t110+t115;
int_v_list320[19]=t166;
t110=t191*t42;
t115=t27*t110;
t196=t191*t134;
int_v_list120[6]=t196;
t199=t6*t196;
t196=t199+t115;
t115=t191*t239;
t199=t115+t196;
int_v_list320[18]=t199;
t115=t209*t15;
t15=t12*t115;
t196=t209*t20;
int_v_list120[5]=t196;
t214=int_v_oo2zeta12*t196;
t239=t214+t15;
t15=t191*t26;
t26=t15+t239;
int_v_list320[17]=t26;
t15=t209*t49;
t49=t12*t15;
t214=t191*t141;
t239=t1*t214;
t255=t239+t49;
t49=t209*t52;
int_v_list120[4]=t49;
t239=int_v_oo2zeta12*t49;
t260=t239+t255;
t239=t191*t247;
t247=t239+t260;
int_v_list320[16]=t247;
t239=t209*t77;
t77=t182+t239;
t182=t12*t77;
t239=t209*t80;
t255=t109+t239;
int_v_list120[3]=t255;
t109=int_v_oo2zeta12*t255;
t239=t109+t182;
t109=t191*t117;
t117=t109+t239;
int_v_list320[15]=t117;
t109=t191*t93;
t182=t209*int_v_list003[0];
t239=t1*t182;
t260=t239+t109;
t109=t9*t260;
t268=t209*t99;
t99=t12*t268;
t270=t99+t109;
t99=t209*t102;
int_v_list120[2]=t99;
t109=int_v_oo2zeta12*t99;
t271=t109+t270;
t109=t191*t161;
t161=t109+t271;
int_v_list320[14]=t161;
t109=t191*t253;
t270=t1*t109;
t271=t209*t128;
t128=t159+t271;
t159=t12*t128;
t271=t159+t270;
t159=t209*t131;
t270=t169+t159;
int_v_list120[1]=t270;
t159=int_v_oo2zeta12*t270;
t169=t159+t271;
t159=t191*t164;
t164=t159+t169;
int_v_list320[13]=t164;
t159=t9*t129;
t169=t209*t42;
t42=t169+t159;
t159=t12*t42;
t169=t9*t132;
t271=t209*t134;
t272=t271+t169;
int_v_list120[0]=t272;
t169=int_v_oo2zeta12*t272;
t271=t169+t159;
t159=t191*t74;
t74=t159+t271;
int_v_list320[12]=t74;
t159=t191*t200;
int_v_list320[11]=t159;
t169=t191*t50;
t271=t209*t141;
t141=t241+t271;
t241=t1*t141;
t271=t241+t169;
int_v_list320[10]=t271;
t169=t191*t75;
int_v_list320[9]=t169;
t273=t209*t93;
t93=t140+t273;
t140=t9*t93;
t273=t191*t85;
t280=t273+t140;
int_v_list320[8]=t280;
t140=t176+t239;
t176=t187+t140;
t140=t209*t253;
t187=t140+t176;
t140=t1*t187;
t176=t191*t119;
t239=t176+t140;
int_v_list320[7]=t239;
t140=t191*t89;
int_v_list320[6]=t140;
t176=t27*t115;
t253=t6*t196;
t196=t253+t176;
t176=t209*t200;
t200=t176+t196;
int_v_list320[5]=t200;
t176=t27*t15;
t196=t6*t49;
t49=t196+t176;
t176=t209*t50;
t50=t176+t49;
int_v_list320[4]=t50;
t49=t27*t77;
t176=t241+t49;
t49=t6*t255;
t196=t49+t176;
t49=t209*t75;
t176=t49+t196;
int_v_list320[3]=t176;
t49=t27*t268;
t196=t6*t99;
t99=t196+t49;
t49=t209*t85;
t85=t49+t99;
int_v_list320[2]=t85;
t49=t27*t128;
t99=t1*t93;
t196=t99+t49;
t49=t6*t270;
t99=t49+t196;
t49=t209*t119;
t119=t49+t99;
int_v_list320[1]=t119;
t49=t9*t187;
t99=t27*t42;
t196=t99+t49;
t49=t6*t272;
t99=t49+t196;
t49=t209*t89;
t196=t49+t99;
int_v_list320[0]=t196;
t49=t12*int_v_list002[0];
t99=int_v_oo2zeta12*int_v_list001[0];
t241=t99+t49;
t49=t4*t14;
t99=t49+t241;
t49=t1*t99;
t253=t1*int_v_list002[0];
t255=t4*t16;
t270=t255+t253;
t255=t27*t270;
t272=t255+t49;
t255=t1*int_v_list001[0];
t273=t4*t21;
t281=t273+t255;
double**restrictxx int_v_list11=int_v_list1[1];
double*restrictxx int_v_list110=int_v_list11[0];
int_v_list110[8]=t281;
t273=t6*t281;
t282=t273+t272;
t272=t4*t122;
t273=t272+t282;
double**restrictxx int_v_list31=int_v_list3[1];
double*restrictxx int_v_list310=int_v_list31[0];
int_v_list310[29]=t273;
t272=t4*t100;
t282=t27*t272;
t283=t4*t103;
int_v_list110[7]=t283;
t284=t6*t283;
t285=t284+t282;
t282=t4*t154;
t284=t282+t285;
int_v_list310[28]=t284;
t282=t4*t129;
t285=t27*t282;
t286=t4*t132;
int_v_list110[6]=t286;
t287=t6*t286;
t288=t287+t285;
t285=t4*t195;
t287=t285+t288;
int_v_list310[27]=t287;
t285=t191*t122;
int_v_list310[26]=t285;
t288=t191*t154;
t289=t49+t288;
int_v_list310[25]=t289;
t288=t191*t195;
int_v_list310[24]=t288;
t290=t209*t122;
int_v_list310[23]=t290;
t291=t209*t154;
int_v_list310[22]=t291;
t154=t209*t195;
t195=t49+t154;
int_v_list310[21]=t195;
t49=t12*t270;
t154=int_v_oo2zeta12*t281;
t281=t154+t49;
t49=t191*t108;
t108=t49+t281;
int_v_list310[20]=t108;
t49=t191*t14;
t154=t1*t49;
t292=t12*t272;
t293=t292+t154;
t154=int_v_oo2zeta12*t283;
t283=t154+t293;
t293=t191*t269;
t269=t293+t283;
int_v_list310[19]=t269;
t283=t12*t282;
t293=int_v_oo2zeta12*t286;
t286=t293+t283;
t294=t191*t250;
t250=t294+t286;
int_v_list310[18]=t250;
t286=t191*t274;
int_v_list310[17]=t286;
t294=t209*t14;
t14=t1*t294;
t295=t191*t277;
t296=t295+t14;
int_v_list310[16]=t296;
t295=t191*t67;
int_v_list310[15]=t295;
t297=t209*t274;
t274=t281+t297;
int_v_list310[14]=t274;
t281=t154+t292;
t154=t209*t277;
t277=t154+t281;
int_v_list310[13]=t277;
t154=t283+t14;
t14=t293+t154;
t154=t209*t67;
t67=t154+t14;
int_v_list310[12]=t67;
t14=t191*t16;
t154=t27*t14;
t281=t191*t21;
int_v_list110[5]=t281;
t283=t6*t281;
t281=t283+t154;
t154=t191*t113;
t113=t154+t281;
int_v_list310[11]=t113;
t154=t191*t100;
t281=t253+t154;
t154=t27*t281;
t283=t191*t47;
t47=t241+t283;
t283=t1*t47;
t292=t283+t154;
t154=t191*t103;
t283=t255+t154;
int_v_list110[4]=t283;
t154=t6*t283;
t283=t154+t292;
t154=t191*t201;
t201=t154+t283;
int_v_list310[10]=t201;
t154=t191*t129;
t283=t27*t154;
t292=t191*t132;
int_v_list110[3]=t292;
t293=t6*t292;
t292=t293+t283;
t283=t191*t43;
t43=t283+t292;
int_v_list310[9]=t43;
t283=t209*t16;
t16=t12*t283;
t292=t209*t21;
int_v_list110[2]=t292;
t293=int_v_oo2zeta12*t292;
t297=t293+t16;
t16=t191*t214;
t214=t16+t297;
int_v_list310[8]=t214;
t16=t209*t100;
t100=t12*t16;
t293=t191*t182;
t297=t1*t293;
t298=t297+t100;
t100=t209*t103;
int_v_list110[1]=t100;
t297=int_v_oo2zeta12*t100;
t299=t297+t298;
t297=t191*t260;
t260=t297+t299;
int_v_list310[7]=t260;
t297=t209*t129;
t129=t253+t297;
t253=t12*t129;
t297=t209*t132;
t298=t255+t297;
int_v_list110[0]=t298;
t255=int_v_oo2zeta12*t298;
t297=t255+t253;
t253=t191*t109;
t109=t253+t297;
int_v_list310[6]=t109;
t253=t191*t141;
int_v_list310[5]=t253;
t255=t191*t93;
t297=t209*t182;
t182=t241+t297;
t241=t1*t182;
t297=t241+t255;
int_v_list310[4]=t297;
t255=t191*t187;
int_v_list310[3]=t255;
t299=t27*t283;
t300=t6*t292;
t292=t300+t299;
t299=t209*t141;
t141=t299+t292;
int_v_list310[2]=t141;
t292=t27*t16;
t299=t6*t100;
t100=t299+t292;
t292=t209*t93;
t93=t292+t100;
int_v_list310[1]=t93;
t100=t27*t129;
t292=t241+t100;
t100=t6*t298;
t241=t100+t292;
t100=t209*t187;
t292=t100+t241;
int_v_list310[0]=t292;
t100=t4*int_v_list002[0];
t241=t27*t100;
t298=t4*int_v_list001[0];
double**restrictxx int_v_list10=int_v_list1[0];
double*restrictxx int_v_list100=int_v_list10[0];
int_v_list100[2]=t298;
t299=t6*t298;
t300=t299+t241;
t241=t4*t99;
t299=t241+t300;
double**restrictxx int_v_list30=int_v_list3[0];
double*restrictxx int_v_list300=int_v_list30[0];
int_v_list300[9]=t299;
t241=t191*t99;
int_v_list300[8]=t241;
t300=t209*t99;
int_v_list300[7]=t300;
t99=t12*t100;
t301=int_v_oo2zeta12*t298;
t298=t301+t99;
t99=t191*t49;
t49=t99+t298;
int_v_list300[6]=t49;
t99=t191*t294;
int_v_list300[5]=t99;
t301=t209*t294;
t294=t298+t301;
int_v_list300[4]=t294;
t298=t191*int_v_list002[0];
t301=t27*t298;
t302=t191*int_v_list001[0];
int_v_list100[1]=t302;
t303=t6*t302;
t302=t303+t301;
t301=t191*t47;
t47=t301+t302;
int_v_list300[3]=t47;
t301=t209*int_v_list002[0];
t302=t12*t301;
t303=t209*int_v_list001[0];
int_v_list100[0]=t303;
t304=int_v_oo2zeta12*t303;
t305=t304+t302;
t302=t191*t293;
t293=t302+t305;
int_v_list300[2]=t293;
t302=t191*t182;
int_v_list300[1]=t302;
t304=t27*t301;
t27=t6*t303;
t6=t27+t304;
t27=t209*t182;
t182=t27+t6;
int_v_list300[0]=t182;
t6=t18*t136;
t27=t12*t34;
t34=t27+t6;
t6=t28*t21;
t303=t3*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t304=t5*int_v_list000[0];
t305=t304+t303;
double**restrictxx int_v_list01=int_v_list0[1];
double*restrictxx int_v_list010=int_v_list01[0];
int_v_list010[2]=t305;
t303=t30*t305;
t304=t303+t6;
t6=t3*t20;
t303=t6+t304;
t6=t11*int_v_list001[0];
t304=int_v_oo2zeta34*int_v_list000[0];
t306=t304+t6;
t6=t3*t21;
t3=t6+t306;
t6=t5*t305;
t304=t6+t3;
double**restrictxx int_v_list02=int_v_list0[2];
double*restrictxx int_v_list020=int_v_list02[0];
int_v_list020[5]=t304;
t3=t5*t304;
t5=t3+t303;
double**restrictxx int_v_list03=int_v_list0[3];
double*restrictxx int_v_list030=int_v_list03[0];
int_v_list030[9]=t5;
t3=int_v_oo2zeta12*t5;
t5=t3+t34;
t6=t4*t31;
t34=t6+t5;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list23=int_v_list2[3];
double*restrictxx int_v_list230=int_v_list23[0];
int_v_list230[59]=t34;
t5=t35*t22;
t6=t9*t270;
t303=t12*t20;
t307=t303+t6;
t6=int_v_oo2zeta12*t304;
t308=t6+t307;
t307=t4*t136;
t309=t307+t308;
double**restrictxx int_v_list22=int_v_list2[2];
double*restrictxx int_v_list220=int_v_list22[0];
int_v_list220[35]=t309;
t307=t44*t309;
t308=t307+t5;
int_v_list230[58]=t308;
t5=t64*t22;
t22=t72*t309;
t307=t22+t5;
int_v_list230[57]=t307;
t5=t1*t243;
t22=t12*t118;
t118=t22+t5;
t309=t11*t21;
t310=int_v_oo2zeta34*t305;
t311=t310+t309;
t309=t35*t52;
t310=t309+t311;
t309=t35*t21;
t312=t44*t305;
t313=t312+t309;
int_v_list020[4]=t313;
t309=t44*t313;
t312=t309+t310;
int_v_list030[6]=t312;
t309=int_v_oo2zeta12*t312;
t310=t309+t118;
t118=t4*t111;
t312=t118+t310;
int_v_list230[56]=t312;
t118=t35*t84;
t84=t64*t122;
t310=t1*t100;
t314=t12*t21;
t315=t314+t310;
t316=int_v_oo2zeta12*t305;
t317=t316+t315;
t315=t4*t270;
t318=t315+t317;
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t318;
t315=t72*t318;
t317=t315+t84;
int_v_list220[33]=t317;
t84=t44*t317;
t315=t84+t118;
int_v_list230[55]=t315;
t84=t1*t254;
t118=t12*t155;
t155=t118+t84;
t317=t64*t80;
t319=t311+t317;
t311=t64*t21;
t21=t72*t305;
t305=t21+t311;
int_v_list020[3]=t305;
t21=t72*t305;
t311=t21+t319;
int_v_list030[4]=t311;
t21=int_v_oo2zeta12*t311;
t311=t21+t155;
t155=t4*t153;
t317=t155+t311;
int_v_list230[54]=t317;
t155=t12*t167;
t167=t28*t103;
t311=t35*int_v_list001[0];
t319=t44*int_v_list000[0];
t320=t319+t311;
int_v_list010[1]=t320;
t311=t30*t320;
t319=t311+t167;
t167=t35*t102;
t311=t167+t319;
t167=t35*t103;
t319=t306+t167;
t167=t44*t320;
t321=t167+t319;
int_v_list020[2]=t321;
t167=t44*t321;
t319=t167+t311;
int_v_list030[3]=t319;
t167=int_v_oo2zeta12*t319;
t311=t167+t155;
t319=t4*t125;
t322=t319+t311;
int_v_list230[53]=t322;
t319=t12*t177;
t177=t11*t132;
t11=t64*int_v_list001[0];
t323=t72*int_v_list000[0];
t324=t323+t11;
int_v_list010[0]=t324;
t11=int_v_oo2zeta34*t324;
t323=t11+t177;
t11=t35*t131;
t177=t11+t323;
t11=t35*t132;
t323=t44*t324;
t325=t323+t11;
int_v_list020[1]=t325;
t11=t44*t325;
t323=t11+t177;
int_v_list030[2]=t323;
t11=int_v_oo2zeta12*t323;
t177=t11+t319;
t323=t4*t168;
t326=t323+t177;
int_v_list230[52]=t326;
t177=t12*t188;
t188=t35*t134;
t323=t64*t132;
t327=t306+t323;
t306=t72*t324;
t323=t306+t327;
int_v_list020[0]=t323;
t306=t44*t323;
t327=t306+t188;
int_v_list030[1]=t327;
t188=int_v_oo2zeta12*t327;
t306=t188+t177;
t327=t4*t178;
t328=t327+t306;
int_v_list230[51]=t328;
t306=t12*t197;
t197=t28*t132;
t28=t30*t324;
t30=t28+t197;
t28=t64*t134;
t197=t28+t30;
t28=t72*t323;
t30=t28+t197;
int_v_list030[0]=t30;
t28=int_v_oo2zeta12*t30;
t30=t28+t306;
t197=t4*t183;
t327=t197+t30;
int_v_list230[50]=t327;
t197=t191*t31;
int_v_list230[49]=t197;
t329=t1*t136;
t330=t191*t58;
t331=t330+t329;
int_v_list230[48]=t331;
t330=t191*t86;
int_v_list230[47]=t330;
t332=t191*t111;
t333=t9*t170;
t334=t333+t332;
int_v_list230[46]=t334;
t332=t1*t236;
t333=t191*t139;
t335=t333+t332;
int_v_list230[45]=t335;
t332=t191*t153;
int_v_list230[44]=t332;
t333=t18*t243;
t336=t191*t125;
t337=t336+t333;
int_v_list230[43]=t337;
t333=t9*t249;
t336=t191*t168;
t338=t336+t333;
int_v_list230[42]=t338;
t336=t191*t178;
t339=t84+t336;
int_v_list230[41]=t339;
t84=t191*t183;
int_v_list230[40]=t84;
t336=t209*t31;
int_v_list230[39]=t336;
t31=t209*t58;
int_v_list230[38]=t31;
t58=t209*t86;
t86=t329+t58;
int_v_list230[37]=t86;
t58=t209*t111;
int_v_list230[36]=t58;
t111=t209*t139;
t139=t1*t170;
t329=t139+t111;
int_v_list230[35]=t329;
t111=t209*t153;
t139=t9*t236;
t153=t139+t111;
int_v_list230[34]=t153;
t111=t209*t125;
int_v_list230[33]=t111;
t125=t209*t168;
t139=t5+t125;
int_v_list230[32]=t139;
t5=t209*t178;
t125=t333+t5;
int_v_list230[31]=t125;
t5=t18*t254;
t168=t209*t183;
t178=t168+t5;
int_v_list230[30]=t178;
t5=t3+t27;
t3=t191*t23;
t23=t3+t5;
int_v_list230[29]=t23;
t3=t1*t8;
t27=t12*t63;
t63=t27+t3;
t3=t35*t20;
t168=t44*t304;
t183=t168+t3;
int_v_list030[8]=t183;
t3=int_v_oo2zeta12*t183;
t168=t3+t63;
t63=t191*t124;
t124=t63+t168;
int_v_list230[28]=t124;
t63=t12*t91;
t91=t64*t20;
t20=t72*t304;
t64=t20+t91;
int_v_list030[7]=t64;
t20=int_v_oo2zeta12*t64;
t64=t20+t63;
t72=t191*t10;
t10=t72+t64;
int_v_list230[27]=t10;
t64=t9*t206;
t72=t22+t64;
t64=t309+t72;
t72=t191*t217;
t91=t72+t64;
int_v_list230[26]=t91;
t64=t9*t57;
t72=t35*t186;
t168=t72+t64;
t64=t12*t80;
t72=int_v_oo2zeta12*t305;
t183=t72+t64;
t186=t191*t57;
t57=t186+t183;
int_v_list220[15]=t57;
t183=t44*t57;
t57=t183+t168;
int_v_list230[25]=t57;
t168=t21+t118;
t183=t191*t25;
t25=t183+t168;
int_v_list230[24]=t25;
t168=t18*t245;
t183=t155+t168;
t155=t167+t183;
t167=t191*t225;
t168=t167+t155;
int_v_list230[23]=t168;
t155=t9*t189;
t167=t319+t155;
t155=t11+t167;
t167=t191*t230;
t183=t167+t155;
int_v_list230[22]=t183;
t155=t1*t110;
t167=t177+t155;
t155=t188+t167;
t167=t191*t242;
t177=t167+t155;
int_v_list230[21]=t177;
t155=t191*t112;
t112=t30+t155;
int_v_list230[20]=t112;
t30=t191*t158;
int_v_list230[19]=t30;
t155=t191*t222;
t167=t1*t115;
t186=t167+t155;
int_v_list230[18]=t186;
t155=t191*t87;
int_v_list230[17]=t155;
t188=t9*t15;
t217=t191*t248;
t225=t217+t188;
int_v_list230[16]=t225;
t188=t1*t77;
t217=t191*t251;
t230=t217+t188;
int_v_list230[15]=t230;
t188=t191*t152;
int_v_list230[14]=t188;
t217=t18*t268;
t242=t191*t107;
t251=t242+t217;
int_v_list230[13]=t251;
t217=t9*t128;
t242=t191*t174;
t304=t242+t217;
int_v_list230[12]=t304;
t217=t1*t42;
t242=t191*t185;
t185=t242+t217;
int_v_list230[11]=t185;
t217=t191*t194;
int_v_list230[10]=t217;
t242=t209*t158;
t158=t5+t242;
int_v_list230[9]=t158;
t5=t3+t27;
t3=t209*t222;
t27=t3+t5;
int_v_list230[8]=t27;
t3=t63+t167;
t5=t20+t3;
t3=t209*t87;
t20=t3+t5;
int_v_list230[7]=t20;
t3=t309+t22;
t5=t209*t248;
t22=t5+t3;
int_v_list230[6]=t22;
t3=t35*t75;
t5=t1*t283;
t63=t64+t5;
t64=t72+t63;
t63=t209*t77;
t72=t63+t64;
int_v_list220[3]=t72;
t63=t44*t72;
t64=t63+t3;
int_v_list230[5]=t64;
t3=t9*t77;
t63=t118+t3;
t3=t21+t63;
t21=t209*t152;
t63=t21+t3;
int_v_list230[4]=t63;
t3=t209*t107;
t21=t311+t3;
int_v_list230[3]=t21;
t3=t1*t268;
t72=t319+t3;
t3=t11+t72;
t11=t209*t174;
t72=t11+t3;
int_v_list230[2]=t72;
t3=t35*t89;
t11=t9*t129;
t75=t12*t134;
t87=t75+t11;
t11=int_v_oo2zeta12*t323;
t89=t11+t87;
t87=t209*t42;
t107=t87+t89;
int_v_list220[0]=t107;
t87=t44*t107;
t89=t87+t3;
int_v_list230[1]=t89;
t3=t18*t42;
t18=t306+t3;
t3=t28+t18;
t18=t209*t194;
t28=t18+t3;
int_v_list230[0]=t28;
t3=t35*t122;
t18=t44*t318;
t87=t18+t3;
int_v_list220[34]=t87;
t3=t12*t102;
t18=int_v_oo2zeta12*t321;
t102=t18+t3;
t107=t4*t243;
t118=t107+t102;
int_v_list220[32]=t118;
t107=t12*t131;
t122=int_v_oo2zeta12*t325;
t131=t122+t107;
t134=t4*t249;
t152=t134+t131;
int_v_list220[31]=t152;
t131=t11+t75;
t11=t4*t254;
t75=t11+t131;
int_v_list220[30]=t75;
t11=t191*t136;
int_v_list220[29]=t11;
t134=t1*t270;
t167=t191*t170;
t174=t167+t134;
int_v_list220[28]=t174;
t167=t191*t236;
int_v_list220[27]=t167;
t194=t9*t272;
t222=t191*t243;
t242=t222+t194;
int_v_list220[26]=t242;
t194=t191*t249;
t222=t1*t282;
t248=t222+t194;
int_v_list220[25]=t248;
t194=t191*t254;
int_v_list220[24]=t194;
t222=t209*t136;
int_v_list220[23]=t222;
t136=t209*t170;
int_v_list220[22]=t136;
t170=t209*t236;
t236=t134+t170;
int_v_list220[21]=t236;
t134=t209*t243;
int_v_list220[20]=t134;
t170=t209*t249;
t243=t1*t272;
t249=t243+t170;
int_v_list220[19]=t249;
t170=t9*t282;
t243=t209*t254;
t254=t243+t170;
int_v_list220[18]=t254;
t170=t6+t303;
t6=t191*t8;
t8=t6+t170;
int_v_list220[17]=t8;
t6=t1*t14;
t243=t12*t52;
t52=t243+t6;
t6=int_v_oo2zeta12*t313;
t303=t6+t52;
t52=t191*t206;
t206=t52+t303;
int_v_list220[16]=t206;
t52=t9*t281;
t303=t3+t52;
t3=t18+t303;
t18=t191*t245;
t52=t18+t3;
int_v_list220[14]=t52;
t3=t1*t154;
t18=t107+t3;
t3=t122+t18;
t18=t191*t189;
t107=t18+t3;
int_v_list220[13]=t107;
t3=t191*t110;
t18=t131+t3;
int_v_list220[12]=t18;
t3=t191*t115;
int_v_list220[11]=t3;
t110=t191*t15;
t122=t5+t110;
int_v_list220[10]=t122;
t5=t191*t77;
int_v_list220[9]=t5;
t77=t9*t16;
t9=t191*t268;
t110=t9+t77;
int_v_list220[8]=t110;
t9=t1*t129;
t77=t191*t128;
t128=t77+t9;
int_v_list220[7]=t128;
t9=t191*t42;
int_v_list220[6]=t9;
t42=t209*t115;
t77=t170+t42;
int_v_list220[5]=t77;
t42=t6+t243;
t6=t209*t15;
t15=t6+t42;
int_v_list220[4]=t15;
t6=t209*t268;
t42=t102+t6;
int_v_list220[2]=t42;
t6=t35*t187;
t102=t1*t301;
t115=t12*t132;
t131=t115+t102;
t132=int_v_oo2zeta12*t324;
t170=t132+t131;
t131=t209*t129;
t187=t131+t170;
int_v_list210[0]=t187;
t131=t44*t187;
t170=t131+t6;
int_v_list220[1]=t170;
t6=t12*t103;
t103=int_v_oo2zeta12*t320;
t131=t103+t6;
t187=t4*t272;
t189=t187+t131;
int_v_list210[16]=t189;
t187=t132+t115;
t115=t4*t282;
t132=t115+t187;
int_v_list210[15]=t132;
t115=t191*t270;
int_v_list210[14]=t115;
t243=t191*t272;
t245=t310+t243;
int_v_list210[13]=t245;
t243=t191*t282;
int_v_list210[12]=t243;
t268=t209*t270;
int_v_list210[11]=t268;
t270=t209*t272;
int_v_list210[10]=t270;
t272=t209*t282;
t282=t310+t272;
int_v_list210[9]=t282;
t272=t316+t314;
t303=t191*t14;
t14=t303+t272;
int_v_list210[8]=t14;
t303=t1*t298;
t306=t6+t303;
t6=t103+t306;
t103=t191*t281;
t281=t103+t6;
int_v_list210[7]=t281;
t6=t191*t154;
t103=t187+t6;
int_v_list210[6]=t103;
t6=t191*t283;
int_v_list210[5]=t6;
t154=t191*t16;
t187=t102+t154;
int_v_list210[4]=t187;
t102=t191*t129;
int_v_list210[3]=t102;
t129=t209*t283;
t154=t272+t129;
int_v_list210[2]=t154;
t129=t209*t16;
t16=t131+t129;
int_v_list210[1]=t16;
t129=t12*int_v_list001[0];
t12=int_v_oo2zeta12*int_v_list000[0];
t131=t12+t129;
t12=t4*t100;
t4=t12+t131;
double**restrictxx int_v_list20=int_v_list2[0];
double*restrictxx int_v_list200=int_v_list20[0];
int_v_list200[5]=t4;
t12=t191*t100;
int_v_list200[4]=t12;
t129=t209*t100;
int_v_list200[3]=t129;
t100=t191*t298;
t272=t131+t100;
int_v_list200[2]=t272;
t100=t191*t301;
int_v_list200[1]=t100;
t283=t209*t301;
t209=t131+t283;
int_v_list200[0]=t209;
t131=t1*t80;
t1=t191*t142;
t142=t1+t131;
int_v_list130[15]=t142;
t1=t35*t80;
t35=t44*t305;
t44=t35+t1;
int_v_list030[5]=t44;
return 1;}
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int sc::BuildIntV3::i0311(){
/* the cost is 531 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
t1=int_v_zeta34*int_v_ooze;
t2=int_v_oo2zeta12*t1;
t1=(-1)*t2;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t3=int_v_oo2zeta12*int_v_list001[0];
t4=t3+t2;
t2=int_v_W0-int_v_p120;
double*restrictxx int_v_list003=int_v_list00[3];
t3=t2*int_v_list003[0];
t5=int_v_p120-int_v_r10;
t6=t5*int_v_list002[0];
t7=t6+t3;
t3=t2*t7;
t6=t3+t4;
t3=t2*int_v_list002[0];
t8=t5*int_v_list001[0];
t9=t8+t3;
t3=t5*t9;
t8=t3+t6;
t3=0.5*int_v_ooze;
t6=t3*t8;
t8=t3*int_v_list002[0];
t10=int_v_W0-int_v_p340;
t11=t10*int_v_list003[0];
t12=int_v_p340-int_v_r30;
t13=t12*int_v_list002[0];
t14=t13+t11;
t11=t2*t14;
t13=t11+t8;
t11=t10*int_v_list002[0];
t15=t12*int_v_list001[0];
t16=t15+t11;
t11=t5*t16;
t15=t11+t13;
t11=2*int_v_ooze;
t13=int_v_zeta34*t11;
t11=int_v_oo2zeta12*t13;
t13=(-1)*t11;
t11=t13*t15;
t17=t11+t6;
t11=t3*int_v_list001[0];
t18=t2*t16;
t19=t18+t11;
t18=t10*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t20=t12*int_v_list000[0];
t21=t20+t18;
double**restrictxx int_v_list01=int_v_list0[1];
double*restrictxx int_v_list010=int_v_list01[0];
int_v_list010[2]=t21;
t18=t5*t21;
t20=t18+t19;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list11=int_v_list1[1];
double*restrictxx int_v_list110=int_v_list11[0];
int_v_list110[8]=t20;
t18=int_v_oo2zeta12*2;
t19=t18*t20;
t22=t19+t17;
t17=t3*t7;
t19=t1*t14;
t23=t19+t17;
t24=int_v_oo2zeta12*t16;
t25=t24+t23;
t23=t3*int_v_list003[0];
double*restrictxx int_v_list004=int_v_list00[4];
t26=t10*int_v_list004[0];
t10=t12*int_v_list003[0];
t12=t10+t26;
t10=t2*t12;
t26=t10+t23;
t10=t5*t14;
t27=t10+t26;
t10=t2*t27;
t26=t10+t25;
t10=t5*t15;
t25=t10+t26;
t10=t2*t25;
t26=t10+t22;
t10=t3*t9;
t22=t1*t16;
t28=t22+t10;
t29=int_v_oo2zeta12*t21;
t30=t29+t28;
t28=t2*t15;
t31=t28+t30;
t28=t5*t20;
t30=t28+t31;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t30;
t28=t5*t30;
t31=t28+t26;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list31=int_v_list3[1];
double*restrictxx int_v_list310=int_v_list31[0];
int_v_list310[29]=t31;
t26=int_v_W2-int_v_p342;
t28=t26*int_v_list003[0];
t32=int_v_p342-int_v_r32;
t33=t32*int_v_list002[0];
t34=t33+t28;
t28=t2*t34;
t33=t26*int_v_list002[0];
t35=t32*int_v_list001[0];
t36=t35+t33;
t33=t5*t36;
t35=t33+t28;
t28=t13*t35;
t33=t2*t36;
t37=t26*int_v_list001[0];
t38=t32*int_v_list000[0];
t39=t38+t37;
int_v_list010[1]=t39;
t37=t5*t39;
t38=t37+t33;
int_v_list110[7]=t38;
t33=t18*t38;
t37=t33+t28;
t28=t1*t34;
t33=int_v_oo2zeta12*t36;
t40=t33+t28;
t41=t26*int_v_list004[0];
t26=t32*int_v_list003[0];
t32=t26+t41;
t26=t2*t32;
t41=t5*t34;
t42=t41+t26;
t26=t2*t42;
t41=t26+t40;
t26=t5*t35;
t43=t26+t41;
t26=t2*t43;
t41=t26+t37;
t26=t1*t36;
t37=int_v_oo2zeta12*t39;
t44=t37+t26;
t45=t2*t35;
t46=t45+t44;
t45=t5*t38;
t47=t45+t46;
int_v_list210[16]=t47;
t45=t5*t47;
t46=t45+t41;
int_v_list310[28]=t46;
t41=int_v_W1-int_v_p341;
t45=t41*int_v_list003[0];
t48=int_v_p341-int_v_r31;
t49=t48*int_v_list002[0];
t50=t49+t45;
t45=t2*t50;
t49=t41*int_v_list002[0];
t51=t48*int_v_list001[0];
t52=t51+t49;
t49=t5*t52;
t51=t49+t45;
t45=t13*t51;
t49=t2*t52;
t53=t41*int_v_list001[0];
t54=t48*int_v_list000[0];
t55=t54+t53;
int_v_list010[0]=t55;
t53=t5*t55;
t54=t53+t49;
int_v_list110[6]=t54;
t49=t18*t54;
t53=t49+t45;
t45=t1*t50;
t49=int_v_oo2zeta12*t52;
t56=t49+t45;
t57=t41*int_v_list004[0];
t41=t48*int_v_list003[0];
t48=t41+t57;
t41=t2*t48;
t57=t5*t50;
t58=t57+t41;
t41=t2*t58;
t57=t41+t56;
t41=t5*t51;
t59=t41+t57;
t41=t2*t59;
t57=t41+t53;
t41=t1*t52;
t53=int_v_oo2zeta12*t55;
t60=t53+t41;
t61=t2*t51;
t2=t61+t60;
t61=t5*t54;
t62=t61+t2;
int_v_list210[15]=t62;
t2=t5*t62;
t5=t2+t57;
int_v_list310[27]=t5;
t2=int_v_W2-int_v_p122;
t57=t2*t25;
t61=int_v_p122-int_v_r12;
t63=t61*t30;
t64=t63+t57;
int_v_list310[26]=t64;
t57=t2*t43;
t63=t6+t57;
t57=t61*t47;
t65=t57+t63;
int_v_list310[25]=t65;
t57=t2*t59;
t63=t61*t62;
t66=t63+t57;
int_v_list310[24]=t66;
t57=int_v_W1-int_v_p121;
t63=t25*t57;
t25=int_v_p121-int_v_r11;
t67=t25*t30;
t30=t67+t63;
int_v_list310[23]=t30;
t63=t57*t43;
t43=t25*t47;
t47=t43+t63;
int_v_list310[22]=t47;
t43=t57*t59;
t59=t6+t43;
t6=t25*t62;
t43=t6+t59;
int_v_list310[21]=t43;
t6=t1*t15;
t59=int_v_oo2zeta12*t20;
t62=t59+t6;
t6=t2*t27;
t59=t61*t15;
t63=t59+t6;
t6=t2*t63;
t59=t6+t62;
t6=t2*t15;
t63=t61*t20;
t67=t63+t6;
int_v_list210[14]=t67;
t6=t61*t67;
t63=t6+t59;
int_v_list310[20]=t63;
t6=t2*t7;
t59=t61*t9;
t67=t59+t6;
t6=t3*t67;
t59=t1*t35;
t67=t59+t6;
t6=int_v_oo2zeta12*t38;
t68=t6+t67;
t67=t2*t42;
t69=t17+t67;
t67=t61*t35;
t70=t67+t69;
t67=t2*t70;
t69=t67+t68;
t67=t2*t35;
t68=t10+t67;
t67=t61*t38;
t70=t67+t68;
int_v_list210[13]=t70;
t67=t61*t70;
t68=t67+t69;
int_v_list310[19]=t68;
t67=t1*t51;
t69=int_v_oo2zeta12*t54;
t70=t69+t67;
t71=t2*t58;
t72=t61*t51;
t73=t72+t71;
t71=t2*t73;
t72=t71+t70;
t70=t2*t51;
t71=t61*t54;
t73=t71+t70;
int_v_list210[12]=t73;
t70=t61*t73;
t71=t70+t72;
int_v_list310[18]=t71;
t70=t57*t27;
t27=t25*t15;
t72=t27+t70;
t27=t2*t72;
t70=t57*t15;
t15=t25*t20;
t20=t15+t70;
int_v_list210[11]=t20;
t15=t61*t20;
t70=t15+t27;
int_v_list310[17]=t70;
t15=t57*t7;
t7=t25*t9;
t9=t7+t15;
t7=t3*t9;
t9=t57*t42;
t15=t25*t35;
t27=t15+t9;
t9=t2*t27;
t15=t9+t7;
t9=t57*t35;
t35=t25*t38;
t38=t35+t9;
int_v_list210[10]=t38;
t9=t61*t38;
t35=t9+t15;
int_v_list310[16]=t35;
t9=t57*t58;
t15=t17+t9;
t9=t25*t51;
t17=t9+t15;
t9=t2*t17;
t15=t57*t51;
t42=t10+t15;
t10=t25*t54;
t15=t10+t42;
int_v_list210[9]=t15;
t10=t61*t15;
t42=t10+t9;
int_v_list310[15]=t42;
t9=t57*t72;
t10=t62+t9;
t9=t25*t20;
t20=t9+t10;
int_v_list310[14]=t20;
t9=t6+t59;
t6=t57*t27;
t10=t6+t9;
t6=t25*t38;
t9=t6+t10;
int_v_list310[13]=t9;
t6=t67+t7;
t7=t69+t6;
t6=t57*t17;
t10=t6+t7;
t6=t25*t15;
t7=t6+t10;
int_v_list310[12]=t7;
t6=t2*t14;
t10=t61*t16;
t15=t10+t6;
t6=t13*t15;
t10=t2*t16;
t17=t61*t21;
t27=t17+t10;
int_v_list110[5]=t27;
t10=t18*t27;
t17=t10+t6;
t6=t24+t19;
t10=t2*t12;
t19=t61*t14;
t24=t19+t10;
t10=t2*t24;
t19=t10+t6;
t10=t61*t15;
t24=t10+t19;
t10=t2*t24;
t19=t10+t17;
t10=t29+t22;
t17=t2*t15;
t15=t17+t10;
t17=t61*t27;
t22=t17+t15;
int_v_list210[8]=t22;
t15=t61*t22;
t17=t15+t19;
int_v_list310[11]=t17;
t15=t2*t34;
t19=t8+t15;
t15=t61*t36;
t22=t15+t19;
t15=t13*t22;
t19=t2*int_v_list003[0];
t24=t61*int_v_list002[0];
t27=t24+t19;
t19=t2*t27;
t24=t4+t19;
t19=t2*int_v_list002[0];
t29=t61*int_v_list001[0];
t38=t29+t19;
t19=t61*t38;
t29=t19+t24;
t19=t3*t29;
t24=t19+t15;
t15=t2*t36;
t19=t11+t15;
t15=t61*t39;
t29=t15+t19;
int_v_list110[4]=t29;
t15=t18*t29;
t19=t15+t24;
t15=t3*t27;
t24=t28+t15;
t15=t33+t24;
t24=t2*t32;
t27=t23+t24;
t24=t61*t34;
t28=t24+t27;
t24=t2*t28;
t27=t24+t15;
t15=t61*t22;
t24=t15+t27;
t15=t2*t24;
t24=t15+t19;
t15=t3*t38;
t19=t26+t15;
t15=t37+t19;
t19=t2*t22;
t22=t19+t15;
t15=t61*t29;
t19=t15+t22;
int_v_list210[7]=t19;
t15=t61*t19;
t19=t15+t24;
int_v_list310[10]=t19;
t15=t2*t50;
t22=t61*t52;
t24=t22+t15;
t15=t13*t24;
t22=t2*t52;
t26=t61*t55;
t27=t26+t22;
int_v_list110[3]=t27;
t22=t18*t27;
t26=t22+t15;
t15=t2*t48;
t22=t61*t50;
t28=t22+t15;
t15=t2*t28;
t22=t56+t15;
t15=t61*t24;
t28=t15+t22;
t15=t2*t28;
t22=t15+t26;
t15=t2*t24;
t24=t60+t15;
t15=t61*t27;
t26=t15+t24;
int_v_list210[6]=t26;
t15=t61*t26;
t24=t15+t22;
int_v_list310[9]=t24;
t15=t57*t14;
t22=t25*t16;
t26=t22+t15;
t15=t1*t26;
t22=t57*t16;
t16=t25*t21;
t21=t16+t22;
int_v_list110[2]=t21;
t16=int_v_oo2zeta12*t21;
t22=t16+t15;
t15=t57*t12;
t12=t25*t14;
t14=t12+t15;
t12=t2*t14;
t15=t61*t26;
t16=t15+t12;
t12=t2*t16;
t15=t12+t22;
t12=t2*t26;
t16=t61*t21;
t22=t16+t12;
int_v_list210[5]=t22;
t12=t61*t22;
t16=t12+t15;
int_v_list310[8]=t16;
t12=t57*t34;
t15=t25*t36;
t22=t15+t12;
t12=t1*t22;
t15=t57*int_v_list003[0];
t27=t25*int_v_list002[0];
t28=t27+t15;
t15=t2*t28;
t27=t57*int_v_list002[0];
t29=t25*int_v_list001[0];
t33=t29+t27;
t27=t61*t33;
t29=t27+t15;
t15=t3*t29;
t27=t15+t12;
t12=t57*t36;
t15=t25*t39;
t29=t15+t12;
int_v_list110[1]=t29;
t12=int_v_oo2zeta12*t29;
t15=t12+t27;
t12=t57*t32;
t27=t25*t34;
t32=t27+t12;
t12=t2*t32;
t27=t3*t28;
t34=t27+t12;
t12=t61*t22;
t36=t12+t34;
t12=t2*t36;
t34=t12+t15;
t12=t2*t22;
t15=t3*t33;
t36=t15+t12;
t12=t61*t29;
t37=t12+t36;
int_v_list210[4]=t37;
t12=t61*t37;
t36=t12+t34;
int_v_list310[7]=t36;
t12=t57*t50;
t34=t8+t12;
t8=t25*t52;
t12=t8+t34;
t8=t1*t12;
t1=t57*t52;
t34=t11+t1;
t1=t25*t55;
t11=t1+t34;
int_v_list110[0]=t11;
t1=int_v_oo2zeta12*t11;
t34=t1+t8;
t1=t57*t48;
t8=t23+t1;
t1=t25*t50;
t23=t1+t8;
t1=t2*t23;
t8=t61*t12;
t37=t8+t1;
t1=t2*t37;
t8=t1+t34;
t1=t2*t12;
t34=t61*t11;
t37=t34+t1;
int_v_list210[3]=t37;
t1=t61*t37;
t34=t1+t8;
int_v_list310[6]=t34;
t1=t57*t14;
t8=t6+t1;
t1=t25*t26;
t6=t1+t8;
t1=t2*t6;
t8=t57*t26;
t14=t10+t8;
t8=t25*t21;
t10=t8+t14;
int_v_list210[2]=t10;
t8=t61*t10;
t14=t8+t1;
int_v_list310[5]=t14;
t1=t57*t32;
t8=t40+t1;
t1=t25*t22;
t32=t1+t8;
t1=t2*t32;
t8=t57*t28;
t28=t4+t8;
t4=t25*t33;
t8=t4+t28;
t4=t3*t8;
t3=t4+t1;
t1=t57*t22;
t8=t44+t1;
t1=t25*t29;
t28=t1+t8;
int_v_list210[1]=t28;
t1=t61*t28;
t8=t1+t3;
int_v_list310[4]=t8;
t1=t45+t27;
t3=t49+t1;
t1=t57*t23;
t23=t1+t3;
t1=t25*t12;
t3=t1+t23;
t1=t2*t3;
t2=t41+t15;
t15=t53+t2;
t2=t57*t12;
t23=t2+t15;
t2=t25*t11;
t15=t2+t23;
int_v_list210[0]=t15;
t2=t61*t15;
t23=t2+t1;
int_v_list310[3]=t23;
t1=t13*t26;
t2=t18*t21;
t21=t2+t1;
t1=t57*t6;
t2=t1+t21;
t1=t25*t10;
t6=t1+t2;
int_v_list310[2]=t6;
t1=t13*t22;
t2=t18*t29;
t10=t2+t1;
t1=t57*t32;
t2=t1+t10;
t1=t25*t28;
t10=t1+t2;
int_v_list310[1]=t10;
t1=t13*t12;
t2=t4+t1;
t1=t18*t11;
t4=t1+t2;
t1=t57*t3;
t2=t1+t4;
t1=t25*t15;
t3=t1+t2;
int_v_list310[0]=t3;
return 1;}
������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i0311AB.cc����������������������������������������������������0000644�0013352�0000144�00000017240�07713556646�020333� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i0311eAB(){
/* the cost is 318 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
t1=int_v_zeta34*int_v_ooze;
t2=int_v_oo2zeta12*t1;
t1=(-1)*t2;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t3=int_v_oo2zeta12*int_v_list001[0];
t4=t3+t2;
t2=int_v_W0-int_v_p120;
double*restrictxx int_v_list003=int_v_list00[3];
t3=t2*int_v_list003[0];
t5=t2*t3;
t6=t5+t4;
t5=0.5*int_v_ooze;
t7=t5*t6;
t6=t5*int_v_list002[0];
t8=int_v_W0-int_v_p340;
t9=t8*int_v_list003[0];
t10=int_v_p340-int_v_r30;
t11=t10*int_v_list002[0];
t12=t11+t9;
t9=t2*t12;
t11=t9+t6;
t9=2*int_v_ooze;
t13=int_v_zeta34*t9;
t9=int_v_oo2zeta12*t13;
t13=(-1)*t9;
t9=t13*t11;
t14=t9+t7;
t9=t5*int_v_list001[0];
t15=t8*int_v_list002[0];
t16=t10*int_v_list001[0];
t17=t16+t15;
t15=t2*t17;
t16=t15+t9;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list11=int_v_list1[1];
double*restrictxx int_v_list110=int_v_list11[0];
int_v_list110[8]=t16;
t15=int_v_oo2zeta12*2;
t18=t15*t16;
t19=t18+t14;
t14=t5*t3;
t18=t1*t12;
t20=t18+t14;
t21=int_v_oo2zeta12*t17;
t22=t21+t20;
t20=t5*int_v_list003[0];
double*restrictxx int_v_list004=int_v_list00[4];
t23=t8*int_v_list004[0];
t24=t10*int_v_list003[0];
t25=t24+t23;
t23=t2*t25;
t24=t23+t20;
t23=t2*t24;
t26=t23+t22;
t22=t2*t26;
t23=t22+t19;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list31=int_v_list3[1];
double*restrictxx int_v_list310=int_v_list31[0];
int_v_list310[29]=t23;
t19=int_v_W2-int_v_p342;
t22=t19*int_v_list003[0];
t27=int_v_p342-int_v_r32;
t28=t27*int_v_list002[0];
t29=t28+t22;
t22=t2*t29;
t28=t13*t22;
t30=t19*int_v_list002[0];
t31=t27*int_v_list001[0];
t32=t31+t30;
t30=t2*t32;
int_v_list110[7]=t30;
t31=t15*t30;
t33=t31+t28;
t28=t1*t29;
t31=int_v_oo2zeta12*t32;
t34=t31+t28;
t35=t19*int_v_list004[0];
t36=t27*int_v_list003[0];
t37=t36+t35;
t35=t2*t37;
t36=t2*t35;
t38=t36+t34;
t36=t2*t38;
t39=t36+t33;
int_v_list310[28]=t39;
t33=int_v_W1-int_v_p341;
t36=t33*int_v_list003[0];
t40=int_v_p341-int_v_r31;
t41=t40*int_v_list002[0];
t42=t41+t36;
t36=t2*t42;
t41=t13*t36;
t43=t33*int_v_list002[0];
t44=t40*int_v_list001[0];
t45=t44+t43;
t43=t2*t45;
int_v_list110[6]=t43;
t44=t15*t43;
t46=t44+t41;
t41=t1*t42;
t44=int_v_oo2zeta12*t45;
t47=t44+t41;
t48=t33*int_v_list004[0];
t49=t40*int_v_list003[0];
t50=t49+t48;
t48=t2*t50;
t49=t2*t48;
t51=t49+t47;
t49=t2*t51;
t52=t49+t46;
int_v_list310[27]=t52;
t46=int_v_W2-int_v_p122;
t49=t46*t26;
int_v_list310[26]=t49;
t53=t46*t38;
t54=t7+t53;
int_v_list310[25]=t54;
t53=t46*t51;
int_v_list310[24]=t53;
t55=int_v_W1-int_v_p121;
t56=t26*t55;
int_v_list310[23]=t56;
t26=t55*t38;
int_v_list310[22]=t26;
t38=t55*t51;
t51=t7+t38;
int_v_list310[21]=t51;
t7=t1*t11;
t38=int_v_oo2zeta12*t16;
t16=t38+t7;
t7=t46*t24;
t38=t46*t7;
t7=t38+t16;
int_v_list310[20]=t7;
t38=t46*t3;
t57=t5*t38;
t38=t1*t22;
t58=t38+t57;
t57=int_v_oo2zeta12*t30;
t30=t57+t58;
t58=t46*t35;
t59=t14+t58;
t58=t46*t59;
t59=t58+t30;
int_v_list310[19]=t59;
t30=t1*t36;
t58=int_v_oo2zeta12*t43;
t43=t58+t30;
t60=t46*t48;
t61=t46*t60;
t60=t61+t43;
int_v_list310[18]=t60;
t43=t55*t24;
t24=t46*t43;
int_v_list310[17]=t24;
t61=t55*t3;
t3=t5*t61;
t61=t55*t35;
t35=t46*t61;
t62=t35+t3;
int_v_list310[16]=t62;
t35=t55*t48;
t48=t14+t35;
t14=t46*t48;
int_v_list310[15]=t14;
t35=t55*t43;
t43=t16+t35;
int_v_list310[14]=t43;
t16=t57+t38;
t35=t55*t61;
t38=t35+t16;
int_v_list310[13]=t38;
t16=t30+t3;
t3=t58+t16;
t16=t55*t48;
t30=t16+t3;
int_v_list310[12]=t30;
t3=t46*t12;
t16=t13*t3;
t35=t46*t17;
int_v_list110[5]=t35;
t48=t15*t35;
t35=t48+t16;
t16=t21+t18;
t18=t46*t25;
t21=t46*t18;
t18=t21+t16;
t21=t46*t18;
t18=t21+t35;
int_v_list310[11]=t18;
t21=t46*t29;
t35=t6+t21;
t21=t13*t35;
t48=t46*int_v_list003[0];
t57=t46*t48;
t58=t4+t57;
t57=t5*t58;
t58=t57+t21;
t21=t46*t32;
t57=t9+t21;
int_v_list110[4]=t57;
t21=t15*t57;
t57=t21+t58;
t21=t5*t48;
t48=t28+t21;
t21=t31+t48;
t28=t46*t37;
t31=t20+t28;
t28=t46*t31;
t31=t28+t21;
t21=t46*t31;
t28=t21+t57;
int_v_list310[10]=t28;
t21=t46*t42;
t31=t13*t21;
t48=t46*t45;
int_v_list110[3]=t48;
t57=t15*t48;
t48=t57+t31;
t31=t46*t50;
t57=t46*t31;
t31=t47+t57;
t47=t46*t31;
t31=t47+t48;
int_v_list310[9]=t31;
t47=t55*t12;
t12=t1*t47;
t48=t55*t17;
int_v_list110[2]=t48;
t57=int_v_oo2zeta12*t48;
t58=t57+t12;
t12=t55*t25;
t25=t46*t12;
t57=t46*t25;
t25=t57+t58;
int_v_list310[8]=t25;
t57=t55*t29;
t29=t1*t57;
t58=t55*int_v_list003[0];
t61=t46*t58;
t63=t5*t61;
t61=t63+t29;
t29=t55*t32;
int_v_list110[1]=t29;
t63=int_v_oo2zeta12*t29;
t64=t63+t61;
t61=t55*t37;
t37=t46*t61;
t63=t5*t58;
t65=t63+t37;
t37=t46*t65;
t65=t37+t64;
int_v_list310[7]=t65;
t37=t55*t42;
t42=t6+t37;
t6=t1*t42;
t37=t55*t45;
t64=t9+t37;
int_v_list110[0]=t64;
t9=int_v_oo2zeta12*t64;
t37=t9+t6;
t6=t55*t50;
t9=t20+t6;
t6=t46*t9;
t20=t46*t6;
t6=t20+t37;
int_v_list310[6]=t6;
t20=t55*t12;
t12=t16+t20;
t16=t46*t12;
int_v_list310[5]=t16;
t20=t55*t61;
t37=t34+t20;
t20=t46*t37;
t34=t55*t58;
t50=t4+t34;
t4=t5*t50;
t34=t4+t20;
int_v_list310[4]=t34;
t20=t41+t63;
t41=t44+t20;
t20=t55*t9;
t9=t20+t41;
t20=t46*t9;
int_v_list310[3]=t20;
t41=t13*t47;
t44=t15*t48;
t48=t44+t41;
t41=t55*t12;
t12=t41+t48;
int_v_list310[2]=t12;
t41=t13*t57;
t44=t15*t29;
t29=t44+t41;
t41=t55*t37;
t37=t41+t29;
int_v_list310[1]=t37;
t29=t13*t42;
t13=t4+t29;
t4=t15*t64;
t15=t4+t13;
t4=t55*t9;
t9=t4+t15;
int_v_list310[0]=t9;
t4=t2*int_v_list002[0];
t13=t5*t4;
t4=t1*t17;
t15=t4+t13;
t17=t8*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t8=t10*int_v_list000[0];
t10=t8+t17;
double**restrictxx int_v_list01=int_v_list0[1];
double*restrictxx int_v_list010=int_v_list01[0];
int_v_list010[2]=t10;
t8=int_v_oo2zeta12*t10;
t10=t8+t15;
t15=t2*t11;
t17=t15+t10;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t17;
t10=t1*t32;
t15=t19*int_v_list001[0];
t19=t27*int_v_list000[0];
t27=t19+t15;
int_v_list010[1]=t27;
t15=int_v_oo2zeta12*t27;
t19=t15+t10;
t27=t2*t22;
t29=t27+t19;
int_v_list210[16]=t29;
t27=t1*t45;
t1=t33*int_v_list001[0];
t32=t40*int_v_list000[0];
t33=t32+t1;
int_v_list010[0]=t33;
t1=int_v_oo2zeta12*t33;
t32=t1+t27;
t33=t2*t36;
t2=t33+t32;
int_v_list210[15]=t2;
t33=t46*t11;
int_v_list210[14]=t33;
t40=t46*t22;
t41=t13+t40;
int_v_list210[13]=t41;
t40=t46*t36;
int_v_list210[12]=t40;
t44=t55*t11;
int_v_list210[11]=t44;
t11=t55*t22;
int_v_list210[10]=t11;
t22=t55*t36;
t36=t13+t22;
int_v_list210[9]=t36;
t13=t8+t4;
t4=t46*t3;
t3=t4+t13;
int_v_list210[8]=t3;
t4=t46*int_v_list002[0];
t8=t5*t4;
t4=t10+t8;
t8=t15+t4;
t4=t46*t35;
t10=t4+t8;
int_v_list210[7]=t10;
t4=t46*t21;
t8=t32+t4;
int_v_list210[6]=t8;
t4=t46*t47;
int_v_list210[5]=t4;
t15=t46*t57;
t21=t55*int_v_list002[0];
t22=t5*t21;
t5=t22+t15;
int_v_list210[4]=t5;
t15=t46*t42;
int_v_list210[3]=t15;
t21=t55*t47;
t32=t13+t21;
int_v_list210[2]=t32;
t13=t55*t57;
t21=t19+t13;
int_v_list210[1]=t21;
t13=t27+t22;
t19=t1+t13;
t1=t55*t42;
t13=t1+t19;
int_v_list210[0]=t13;
return 1;}
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i0312.cc������������������������������������������������������0000644�0013352�0000144�00000071263�07713556646�020136� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i0312(){
/* the cost is 1528 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
double t125;
double t126;
double t127;
double t128;
double t129;
double t130;
double t131;
double t132;
double t133;
double t134;
double t135;
double t136;
double t137;
double t138;
double t139;
double t140;
double t141;
double t142;
double t143;
double t144;
double t145;
double t146;
double t147;
double t148;
double t149;
double t150;
double t151;
double t152;
double t153;
double t154;
double t155;
double t156;
double t157;
double t158;
double t159;
double t160;
double t161;
double t162;
double t163;
double t164;
double t165;
double t166;
double t167;
double t168;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=int_v_p120-int_v_r10;
double*restrictxx int_v_list002=int_v_list00[2];
t4=t3*int_v_list002[0];
t5=t4+t2;
t2=0.5*int_v_ooze;
t4=t2*t5;
t6=int_v_W0-int_v_p340;
t7=t6*int_v_list003[0];
t8=int_v_p340-int_v_r30;
t9=t8*int_v_list002[0];
t10=t9+t7;
t7=int_v_zeta34*int_v_ooze;
t9=int_v_oo2zeta12*t7;
t7=(-1)*t9;
t9=t7*t10;
t11=t9+t4;
t12=t6*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t13=t8*int_v_list001[0];
t14=t13+t12;
t12=int_v_oo2zeta12*t14;
t13=t12+t11;
t11=t2*int_v_list003[0];
double*restrictxx int_v_list004=int_v_list00[4];
t15=t6*int_v_list004[0];
t16=t8*int_v_list003[0];
t17=t16+t15;
t15=t1*t17;
t16=t15+t11;
t15=t3*t10;
t18=t15+t16;
t15=t1*t18;
t16=t15+t13;
t13=t2*int_v_list002[0];
t15=t1*t10;
t19=t15+t13;
t15=t3*t14;
t20=t15+t19;
t15=t3*t20;
t19=t15+t16;
t15=int_v_ooze*2;
t16=0.5*t15;
t21=t16*t19;
t22=t16*t10;
t23=int_v_zeta12*int_v_ooze;
t24=int_v_oo2zeta34*t23;
t23=t24*(-1);
t24=t23*int_v_list003[0];
t25=int_v_oo2zeta34*int_v_list002[0];
t26=t25+t24;
t24=t6*t17;
t25=t24+t26;
t24=t8*t10;
t27=t24+t25;
t24=t1*t27;
t25=t24+t22;
t22=t23*int_v_list002[0];
t24=int_v_oo2zeta34*int_v_list001[0];
t28=t24+t22;
t22=t6*t10;
t24=t22+t28;
t22=t8*t14;
t29=t22+t24;
t22=t3*t29;
t24=t22+t25;
t22=int_v_zeta34*t15;
t15=int_v_oo2zeta12*t22;
t22=(-1)*t15;
t15=t22*t24;
t25=t15+t21;
t15=t16*t14;
t21=t1*t29;
t30=t21+t15;
t15=t23*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t21=int_v_oo2zeta34*int_v_list000[0];
t31=t21+t15;
t15=t6*t14;
t21=t15+t31;
t15=t6*int_v_list001[0];
t32=t8*int_v_list000[0];
t33=t32+t15;
double**restrictxx int_v_list01=int_v_list0[1];
double*restrictxx int_v_list010=int_v_list01[0];
int_v_list010[2]=t33;
t15=t8*t33;
t32=t15+t21;
double**restrictxx int_v_list02=int_v_list0[2];
double*restrictxx int_v_list020=int_v_list02[0];
int_v_list020[5]=t32;
t15=t3*t32;
t21=t15+t30;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list12=int_v_list1[2];
double*restrictxx int_v_list120=int_v_list12[0];
int_v_list120[17]=t21;
t15=int_v_oo2zeta12*2;
t30=t15*t21;
t34=t30+t25;
t25=t16*t18;
t30=t7*t27;
t35=t30+t25;
t25=int_v_oo2zeta12*t29;
t36=t25+t35;
t35=t16*t17;
t37=t23*int_v_list004[0];
t23=int_v_oo2zeta34*int_v_list003[0];
t38=t23+t37;
double*restrictxx int_v_list005=int_v_list00[5];
t23=t6*int_v_list005[0];
t37=t8*int_v_list004[0];
t39=t37+t23;
t23=t6*t39;
t6=t23+t38;
t23=t8*t17;
t8=t23+t6;
t6=t1*t8;
t23=t6+t35;
t6=t3*t27;
t35=t6+t23;
t6=t1*t35;
t23=t6+t36;
t6=t3*t24;
t36=t6+t23;
t6=t1*t36;
t23=t6+t34;
t6=t16*t20;
t34=t7*t29;
t37=t34+t6;
t6=int_v_oo2zeta12*t32;
t40=t6+t37;
t37=t1*t24;
t41=t37+t40;
t37=t3*t21;
t40=t37+t41;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list22=int_v_list2[2];
double*restrictxx int_v_list220=int_v_list22[0];
int_v_list220[35]=t40;
t37=t3*t40;
t41=t37+t23;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list32=int_v_list3[2];
double*restrictxx int_v_list320=int_v_list32[0];
int_v_list320[59]=t41;
t23=int_v_W2-int_v_p342;
t37=t23*int_v_list003[0];
t42=int_v_p342-int_v_r32;
t43=t42*int_v_list002[0];
t44=t43+t37;
t37=t7*t44;
t43=t23*int_v_list002[0];
t45=t42*int_v_list001[0];
t46=t45+t43;
t43=int_v_oo2zeta12*t46;
t45=t43+t37;
t47=t23*int_v_list004[0];
t48=t42*int_v_list003[0];
t49=t48+t47;
t47=t1*t49;
t48=t3*t44;
t50=t48+t47;
t47=t1*t50;
t48=t47+t45;
t47=t1*t44;
t51=t3*t46;
t52=t51+t47;
t47=t3*t52;
t51=t47+t48;
t47=t2*t51;
t48=t23*t18;
t53=t42*t20;
t54=t53+t48;
t48=t22*t54;
t53=t48+t47;
t48=t23*t20;
t55=t2*int_v_list001[0];
t56=t1*t14;
t57=t56+t55;
t56=t3*t33;
t58=t56+t57;
double**restrictxx int_v_list11=int_v_list1[1];
double*restrictxx int_v_list110=int_v_list11[0];
int_v_list110[8]=t58;
t56=t42*t58;
t57=t56+t48;
int_v_list120[16]=t57;
t48=t15*t57;
t56=t48+t53;
t48=t2*t50;
t53=t23*t17;
t59=t42*t10;
t60=t59+t53;
t53=t7*t60;
t59=t53+t48;
t61=t23*t10;
t62=t42*t14;
t63=t62+t61;
t61=int_v_oo2zeta12*t63;
t62=t61+t59;
t59=t2*t49;
t64=t23*t39;
t65=t42*t17;
t66=t65+t64;
t64=t1*t66;
t65=t64+t59;
t64=t3*t60;
t67=t64+t65;
t64=t1*t67;
t65=t64+t62;
t62=t3*t54;
t64=t62+t65;
t62=t1*t64;
t65=t62+t56;
t56=t23*t19;
t62=t1*int_v_list002[0];
t68=t3*int_v_list001[0];
t69=t68+t62;
t62=t2*t69;
t68=t7*t14;
t70=t68+t62;
t71=int_v_oo2zeta12*t33;
t72=t71+t70;
t70=t1*t20;
t73=t70+t72;
t70=t3*t58;
t72=t70+t73;
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t72;
t70=t42*t72;
t73=t70+t56;
int_v_list220[34]=t73;
t56=t3*t73;
t70=t56+t65;
int_v_list320[58]=t70;
t56=int_v_W1-int_v_p341;
t65=t56*int_v_list003[0];
t74=int_v_p341-int_v_r31;
t75=t74*int_v_list002[0];
t76=t75+t65;
t65=t7*t76;
t75=t56*int_v_list002[0];
t77=t74*int_v_list001[0];
t78=t77+t75;
t75=int_v_oo2zeta12*t78;
t77=t75+t65;
t79=t56*int_v_list004[0];
t80=t74*int_v_list003[0];
t81=t80+t79;
t79=t1*t81;
t80=t3*t76;
t82=t80+t79;
t79=t1*t82;
t80=t79+t77;
t79=t1*t76;
t83=t3*t78;
t84=t83+t79;
t79=t3*t84;
t83=t79+t80;
t79=t2*t83;
t80=t56*t18;
t85=t74*t20;
t86=t85+t80;
t80=t22*t86;
t85=t80+t79;
t80=t56*t20;
t87=t74*t58;
t88=t87+t80;
int_v_list120[15]=t88;
t80=t15*t88;
t87=t80+t85;
t80=t2*t82;
t85=t56*t17;
t89=t74*t10;
t90=t89+t85;
t85=t7*t90;
t89=t85+t80;
t91=t56*t10;
t92=t74*t14;
t93=t92+t91;
t91=int_v_oo2zeta12*t93;
t92=t91+t89;
t89=t2*t81;
t94=t56*t39;
t95=t74*t17;
t96=t95+t94;
t94=t1*t96;
t95=t94+t89;
t89=t3*t90;
t94=t89+t95;
t89=t1*t94;
t95=t89+t92;
t89=t3*t86;
t92=t89+t95;
t89=t1*t92;
t95=t89+t87;
t87=t56*t19;
t89=t74*t72;
t97=t89+t87;
int_v_list220[33]=t97;
t87=t3*t97;
t89=t87+t95;
int_v_list320[57]=t89;
t87=t23*t49;
t95=t26+t87;
t87=t42*t44;
t98=t87+t95;
t87=t1*t98;
t95=t23*t44;
t99=t28+t95;
t95=t42*t46;
t100=t95+t99;
t95=t3*t100;
t99=t95+t87;
t87=t22*t99;
t95=t1*t100;
t101=t23*t46;
t102=t31+t101;
t101=t23*int_v_list001[0];
t103=t42*int_v_list000[0];
t104=t103+t101;
int_v_list010[1]=t104;
t101=t42*t104;
t103=t101+t102;
int_v_list020[2]=t103;
t101=t3*t103;
t102=t101+t95;
int_v_list120[14]=t102;
t95=t15*t102;
t101=t95+t87;
t87=t7*t98;
t95=int_v_oo2zeta12*t100;
t105=t95+t87;
t106=t23*int_v_list005[0];
t107=t42*int_v_list004[0];
t108=t107+t106;
t106=t23*t108;
t107=t38+t106;
t106=t42*t49;
t108=t106+t107;
t106=t1*t108;
t107=t3*t98;
t109=t107+t106;
t106=t1*t109;
t107=t106+t105;
t106=t3*t99;
t110=t106+t107;
t106=t1*t110;
t107=t106+t101;
t101=t7*t100;
t106=int_v_oo2zeta12*t103;
t111=t106+t101;
t112=t1*t99;
t113=t112+t111;
t112=t3*t102;
t114=t112+t113;
int_v_list220[32]=t114;
t112=t3*t114;
t113=t112+t107;
int_v_list320[56]=t113;
t107=t23*t81;
t112=t42*t76;
t115=t112+t107;
t107=t1*t115;
t112=t23*t76;
t116=t42*t78;
t117=t116+t112;
t112=t3*t117;
t116=t112+t107;
t107=t22*t116;
t112=t1*t117;
t118=t23*t78;
t119=t56*int_v_list001[0];
t120=t74*int_v_list000[0];
t121=t120+t119;
int_v_list010[0]=t121;
t119=t42*t121;
t120=t119+t118;
int_v_list020[1]=t120;
t118=t3*t120;
t119=t118+t112;
int_v_list120[13]=t119;
t112=t15*t119;
t118=t112+t107;
t107=t7*t115;
t112=int_v_oo2zeta12*t117;
t122=t112+t107;
t123=t56*int_v_list005[0];
t124=t74*int_v_list004[0];
t125=t124+t123;
t123=t23*t125;
t124=t42*t81;
t126=t124+t123;
t123=t1*t126;
t124=t3*t115;
t127=t124+t123;
t123=t1*t127;
t124=t123+t122;
t122=t3*t116;
t123=t122+t124;
t122=t1*t123;
t124=t122+t118;
t118=t23*t83;
t122=t7*t78;
t128=int_v_oo2zeta12*t121;
t129=t128+t122;
t130=t1*t84;
t131=t130+t129;
t130=t1*t78;
t132=t3*t121;
t133=t132+t130;
int_v_list110[6]=t133;
t130=t3*t133;
t132=t130+t131;
int_v_list210[15]=t132;
t130=t42*t132;
t131=t130+t118;
int_v_list220[31]=t131;
t118=t3*t131;
t130=t118+t124;
int_v_list320[55]=t130;
t118=t56*t81;
t124=t26+t118;
t26=t74*t76;
t118=t26+t124;
t26=t1*t118;
t124=t56*t76;
t134=t28+t124;
t28=t74*t78;
t124=t28+t134;
t28=t3*t124;
t134=t28+t26;
t26=t22*t134;
t28=t1*t124;
t135=t56*t78;
t136=t31+t135;
t31=t74*t121;
t135=t31+t136;
int_v_list020[0]=t135;
t31=t3*t135;
t136=t31+t28;
int_v_list120[12]=t136;
t28=t15*t136;
t31=t28+t26;
t26=t7*t118;
t28=int_v_oo2zeta12*t124;
t137=t28+t26;
t138=t56*t125;
t139=t38+t138;
t38=t74*t81;
t138=t38+t139;
t38=t1*t138;
t139=t3*t118;
t140=t139+t38;
t38=t1*t140;
t139=t38+t137;
t38=t3*t134;
t141=t38+t139;
t38=t1*t141;
t139=t38+t31;
t31=t7*t124;
t38=int_v_oo2zeta12*t135;
t142=t38+t31;
t143=t1*t134;
t144=t143+t142;
t143=t3*t136;
t145=t143+t144;
int_v_list220[30]=t145;
t143=t3*t145;
t144=t143+t139;
int_v_list320[54]=t144;
t139=int_v_W2-int_v_p122;
t143=t139*t36;
t146=int_v_p122-int_v_r12;
t147=t146*t40;
t148=t147+t143;
int_v_list320[53]=t148;
t143=t2*t19;
t147=t139*t64;
t149=t147+t143;
t147=t146*t73;
t150=t147+t149;
int_v_list320[52]=t150;
t147=t139*t92;
t149=t146*t97;
t151=t149+t147;
int_v_list320[51]=t151;
t147=t16*t51;
t149=t139*t110;
t152=t149+t147;
t147=t146*t114;
t149=t147+t152;
int_v_list320[50]=t149;
t147=t139*t123;
t152=t79+t147;
t79=t146*t131;
t147=t79+t152;
int_v_list320[49]=t147;
t79=t139*t141;
t152=t146*t145;
t153=t152+t79;
int_v_list320[48]=t153;
t79=int_v_W1-int_v_p121;
t152=t36*t79;
t36=int_v_p121-int_v_r11;
t154=t36*t40;
t40=t154+t152;
int_v_list320[47]=t40;
t152=t79*t64;
t64=t36*t73;
t73=t64+t152;
int_v_list320[46]=t73;
t64=t79*t92;
t92=t143+t64;
t64=t36*t97;
t97=t64+t92;
int_v_list320[45]=t97;
t64=t79*t110;
t92=t36*t114;
t110=t92+t64;
int_v_list320[44]=t110;
t64=t79*t123;
t92=t47+t64;
t47=t36*t131;
t64=t47+t92;
int_v_list320[43]=t64;
t47=t16*t83;
t92=t79*t141;
t114=t92+t47;
t47=t36*t145;
t92=t47+t114;
int_v_list320[42]=t92;
t47=t7*t24;
t114=int_v_oo2zeta12*t21;
t123=t114+t47;
t47=t139*t35;
t114=t146*t24;
t131=t114+t47;
t47=t139*t131;
t114=t47+t123;
t47=t139*t24;
t131=t146*t21;
t141=t131+t47;
int_v_list220[29]=t141;
t47=t146*t141;
t131=t47+t114;
int_v_list320[41]=t131;
t47=t139*t18;
t114=t146*t20;
t141=t114+t47;
t47=t2*t141;
t114=t7*t54;
t143=t114+t47;
t47=int_v_oo2zeta12*t57;
t145=t47+t143;
t143=t2*t18;
t152=t139*t67;
t154=t152+t143;
t152=t146*t54;
t155=t152+t154;
t152=t139*t155;
t154=t152+t145;
t145=t2*t20;
t152=t139*t54;
t155=t152+t145;
t152=t146*t57;
t156=t152+t155;
int_v_list220[28]=t156;
t152=t146*t156;
t155=t152+t154;
int_v_list320[40]=t155;
t152=t7*t86;
t154=int_v_oo2zeta12*t88;
t156=t154+t152;
t157=t139*t94;
t158=t146*t86;
t159=t158+t157;
t157=t139*t159;
t158=t157+t156;
t156=t139*t86;
t157=t146*t88;
t159=t157+t156;
int_v_list220[27]=t159;
t156=t146*t159;
t157=t156+t158;
int_v_list320[39]=t157;
t156=t139*t50;
t158=t4+t156;
t156=t146*t52;
t159=t156+t158;
t156=t16*t159;
t158=t7*t99;
t160=t158+t156;
t156=int_v_oo2zeta12*t102;
t161=t156+t160;
t160=t16*t50;
t162=t139*t109;
t163=t162+t160;
t160=t146*t99;
t162=t160+t163;
t160=t139*t162;
t162=t160+t161;
t160=t16*t52;
t161=t139*t99;
t163=t161+t160;
t160=t146*t102;
t161=t160+t163;
int_v_list220[26]=t161;
t160=t146*t161;
t161=t160+t162;
int_v_list320[38]=t161;
t160=t139*t82;
t162=t146*t84;
t163=t162+t160;
t160=t2*t163;
t162=t7*t116;
t164=t162+t160;
t160=int_v_oo2zeta12*t119;
t165=t160+t164;
t164=t139*t127;
t166=t80+t164;
t80=t146*t116;
t164=t80+t166;
t80=t139*t164;
t164=t80+t165;
t80=t139*t116;
t165=t2*t84;
t166=t165+t80;
t80=t146*t119;
t119=t80+t166;
int_v_list220[25]=t119;
t80=t146*t119;
t119=t80+t164;
int_v_list320[37]=t119;
t80=t7*t134;
t164=int_v_oo2zeta12*t136;
t165=t164+t80;
t166=t139*t140;
t167=t146*t134;
t168=t167+t166;
t166=t139*t168;
t167=t166+t165;
t165=t139*t134;
t166=t146*t136;
t168=t166+t165;
int_v_list220[24]=t168;
t165=t146*t168;
t166=t165+t167;
int_v_list320[36]=t166;
t165=t79*t35;
t35=t36*t24;
t167=t35+t165;
t35=t139*t167;
t165=t79*t24;
t24=t36*t21;
t21=t24+t165;
int_v_list220[23]=t21;
t24=t146*t21;
t165=t24+t35;
int_v_list320[35]=t165;
t24=t79*t18;
t18=t36*t20;
t35=t18+t24;
t18=t2*t35;
t24=t79*t67;
t67=t36*t54;
t168=t67+t24;
t24=t139*t168;
t67=t24+t18;
t24=t79*t54;
t54=t36*t57;
t57=t54+t24;
int_v_list220[22]=t57;
t24=t146*t57;
t54=t24+t67;
int_v_list320[34]=t54;
t24=t79*t94;
t67=t143+t24;
t24=t36*t86;
t94=t24+t67;
t24=t139*t94;
t67=t79*t86;
t86=t145+t67;
t67=t36*t88;
t88=t67+t86;
int_v_list220[21]=t88;
t67=t146*t88;
t86=t67+t24;
int_v_list320[33]=t86;
t24=t79*t50;
t50=t36*t52;
t67=t50+t24;
t24=t16*t67;
t50=t79*t109;
t109=t36*t99;
t143=t109+t50;
t50=t139*t143;
t109=t50+t24;
t24=t79*t99;
t50=t36*t102;
t99=t50+t24;
int_v_list220[20]=t99;
t24=t146*t99;
t50=t24+t109;
int_v_list320[32]=t50;
t24=t79*t82;
t102=t4+t24;
t4=t36*t84;
t24=t4+t102;
t4=t2*t24;
t102=t79*t127;
t109=t48+t102;
t48=t36*t116;
t102=t48+t109;
t48=t139*t102;
t109=t48+t4;
t4=t23*t24;
t48=t79*t84;
t116=t62+t48;
t48=t36*t133;
t127=t48+t116;
int_v_list210[9]=t127;
t48=t42*t127;
t116=t48+t4;
int_v_list220[19]=t116;
t4=t146*t116;
t48=t4+t109;
int_v_list320[31]=t48;
t4=t16*t82;
t82=t79*t140;
t109=t82+t4;
t4=t36*t134;
t82=t4+t109;
t4=t139*t82;
t109=t16*t84;
t140=t79*t134;
t134=t140+t109;
t109=t36*t136;
t136=t109+t134;
int_v_list220[18]=t136;
t109=t146*t136;
t134=t109+t4;
int_v_list320[30]=t134;
t4=t79*t167;
t109=t123+t4;
t4=t36*t21;
t21=t4+t109;
int_v_list320[29]=t21;
t4=t47+t114;
t47=t79*t168;
t109=t47+t4;
t4=t36*t57;
t47=t4+t109;
int_v_list320[28]=t47;
t4=t152+t18;
t18=t154+t4;
t4=t79*t94;
t57=t4+t18;
t4=t36*t88;
t18=t4+t57;
int_v_list320[27]=t18;
t4=t156+t158;
t57=t79*t143;
t88=t57+t4;
t4=t36*t99;
t57=t4+t88;
int_v_list320[26]=t57;
t4=t2*t67;
t88=t162+t4;
t4=t160+t88;
t88=t79*t102;
t94=t88+t4;
t4=t36*t116;
t88=t4+t94;
int_v_list320[25]=t88;
t4=t16*t24;
t94=t80+t4;
t4=t164+t94;
t80=t79*t82;
t82=t80+t4;
t4=t36*t136;
t80=t4+t82;
int_v_list320[24]=t80;
t4=t139*t27;
t82=t146*t29;
t94=t82+t4;
t4=t22*t94;
t82=t139*t29;
t99=t146*t32;
t102=t99+t82;
int_v_list120[11]=t102;
t82=t15*t102;
t99=t82+t4;
t4=t25+t30;
t25=t139*t8;
t30=t146*t27;
t82=t30+t25;
t25=t139*t82;
t30=t25+t4;
t25=t146*t94;
t82=t25+t30;
t25=t139*t82;
t30=t25+t99;
t25=t6+t34;
t6=t139*t94;
t34=t6+t25;
t6=t146*t102;
t82=t6+t34;
int_v_list220[17]=t82;
t6=t146*t82;
t34=t6+t30;
int_v_list320[23]=t34;
t6=t12+t9;
t9=t139*t17;
t12=t146*t10;
t30=t12+t9;
t9=t139*t30;
t12=t9+t6;
t9=t139*t10;
t82=t146*t14;
t94=t82+t9;
t9=t146*t94;
t82=t9+t12;
t9=3*int_v_ooze;
t12=t9*0.5;
t9=t12*t82;
t99=t22*t30;
t102=t15*t94;
t109=t102+t99;
t99=t7*t17;
t102=int_v_oo2zeta12*t10;
t114=t102+t99;
t99=t139*t39;
t39=t146*t17;
t102=t39+t99;
t39=t139*t102;
t99=t39+t114;
t39=t146*t30;
t30=t39+t99;
t39=t139*t30;
t30=t39+t109;
t39=t146*t82;
t99=t39+t30;
t30=t23*t99;
t39=t30+t9;
t9=t22*t94;
t30=t139*t14;
t102=t146*t33;
t109=t102+t30;
int_v_list110[5]=t109;
t30=t15*t109;
t102=t30+t9;
t9=t139*t82;
t30=t9+t102;
t9=t71+t68;
t68=t139*t94;
t71=t68+t9;
t68=t146*t109;
t102=t68+t71;
int_v_list210[8]=t102;
t68=t146*t102;
t71=t68+t30;
double**restrictxx int_v_list31=int_v_list3[1];
double*restrictxx int_v_list310=int_v_list31[0];
int_v_list310[11]=t71;
t30=t42*t71;
t68=t30+t39;
int_v_list320[22]=t68;
t30=t56*t99;
t39=t74*t71;
t71=t39+t30;
int_v_list320[21]=t71;
t30=t139*int_v_list003[0];
t39=t146*int_v_list002[0];
t99=t39+t30;
t30=t2*t99;
t39=t37+t30;
t30=t43+t39;
t37=t139*t49;
t39=t11+t37;
t37=t146*t44;
t43=t37+t39;
t37=t139*t43;
t39=t37+t30;
t30=t139*t44;
t37=t13+t30;
t30=t146*t46;
t109=t30+t37;
t30=t146*t109;
t37=t30+t39;
t30=t16*t37;
t39=t16*t44;
t114=t139*t98;
t116=t114+t39;
t39=t146*t100;
t114=t39+t116;
t39=t22*t114;
t116=t39+t30;
t30=t16*t46;
t39=t139*t100;
t123=t39+t30;
t30=t146*t103;
t39=t30+t123;
int_v_list120[8]=t39;
t30=t15*t39;
t123=t30+t116;
t30=t16*t43;
t43=t87+t30;
t30=t95+t43;
t43=t16*t49;
t87=t139*t108;
t95=t87+t43;
t43=t146*t98;
t87=t43+t95;
t43=t139*t87;
t87=t43+t30;
t30=t146*t114;
t43=t30+t87;
t30=t139*t43;
t43=t30+t123;
t30=t16*t109;
t87=t101+t30;
t30=t106+t87;
t87=t139*t114;
t95=t87+t30;
t30=t146*t39;
t39=t30+t95;
int_v_list220[14]=t39;
t30=t146*t39;
t39=t30+t43;
int_v_list320[20]=t39;
t30=t139*t81;
t43=t146*t76;
t87=t43+t30;
t30=t139*t87;
t43=t77+t30;
t30=t139*t76;
t77=t146*t78;
t95=t77+t30;
t30=t146*t95;
t77=t30+t43;
t30=t12*t77;
t12=t22*t87;
t43=t15*t95;
t101=t43+t12;
t12=t139*t125;
t43=t146*t81;
t106=t43+t12;
t12=t139*t106;
t43=t7*t81;
t106=int_v_oo2zeta12*t76;
t114=t106+t43;
t43=t114+t12;
t12=t146*t87;
t87=t12+t43;
t12=t139*t87;
t43=t12+t101;
t12=t146*t77;
t87=t12+t43;
t12=t23*t87;
t43=t12+t30;
t12=t22*t95;
t30=t139*t78;
t87=t146*t121;
t101=t87+t30;
int_v_list110[3]=t101;
t30=t15*t101;
t87=t30+t12;
t12=t139*t77;
t30=t12+t87;
t12=t139*t95;
t87=t129+t12;
t12=t146*t101;
t101=t12+t87;
int_v_list210[6]=t101;
t12=t146*t101;
t87=t12+t30;
int_v_list310[9]=t87;
t12=t42*t87;
t30=t12+t43;
int_v_list320[19]=t30;
t12=t139*t118;
t43=t146*t124;
t87=t43+t12;
t12=t22*t87;
t43=t139*t124;
t106=t146*t135;
t114=t106+t43;
int_v_list120[6]=t114;
t43=t15*t114;
t106=t43+t12;
t12=t139*t138;
t43=t146*t118;
t116=t43+t12;
t12=t139*t116;
t43=t137+t12;
t12=t146*t87;
t116=t12+t43;
t12=t139*t116;
t43=t12+t106;
t12=t139*t87;
t87=t142+t12;
t12=t146*t114;
t106=t12+t87;
int_v_list220[12]=t106;
t12=t146*t106;
t87=t12+t43;
int_v_list320[18]=t87;
t12=t79*t27;
t43=t36*t29;
t106=t43+t12;
t12=t7*t106;
t43=t79*t29;
t29=t36*t32;
t32=t29+t43;
int_v_list120[5]=t32;
t29=int_v_oo2zeta12*t32;
t43=t29+t12;
t12=t79*t8;
t8=t36*t27;
t27=t8+t12;
t8=t139*t27;
t12=t146*t106;
t29=t12+t8;
t8=t139*t29;
t12=t8+t43;
t8=t139*t106;
t29=t146*t32;
t43=t29+t8;
int_v_list220[11]=t43;
t8=t146*t43;
t29=t8+t12;
int_v_list320[17]=t29;
t8=t79*t60;
t12=t36*t63;
t43=t12+t8;
t8=t7*t43;
t12=t79*t17;
t114=t36*t10;
t116=t114+t12;
t12=t139*t116;
t114=t79*t10;
t123=t36*t14;
t125=t123+t114;
t114=t146*t125;
t123=t114+t12;
t12=t2*t123;
t114=t12+t8;
t8=t79*t63;
t12=t23*t14;
t129=t42*t33;
t136=t129+t12;
int_v_list020[4]=t136;
t12=t36*t136;
t129=t12+t8;
int_v_list120[4]=t129;
t8=int_v_oo2zeta12*t129;
t12=t8+t114;
t8=t79*t66;
t66=t36*t60;
t60=t66+t8;
t8=t139*t60;
t66=t2*t116;
t114=t66+t8;
t8=t146*t43;
t137=t8+t114;
t8=t139*t137;
t114=t8+t12;
t8=t139*t43;
t12=t2*t125;
t137=t12+t8;
t8=t146*t129;
t12=t8+t137;
int_v_list220[10]=t12;
t8=t146*t12;
t12=t8+t114;
int_v_list320[16]=t12;
t8=t79*t90;
t114=t2*t10;
t10=t114+t8;
t8=t36*t93;
t114=t8+t10;
t8=t7*t114;
t10=t79*t93;
t137=t2*t14;
t140=t137+t10;
t10=t56*t14;
t142=t74*t33;
t143=t142+t10;
int_v_list020[3]=t143;
t10=t36*t143;
t142=t10+t140;
int_v_list120[3]=t142;
t10=int_v_oo2zeta12*t142;
t140=t10+t8;
t8=t79*t96;
t10=t2*t17;
t17=t10+t8;
t8=t36*t90;
t10=t8+t17;
t8=t139*t10;
t17=t146*t114;
t90=t17+t8;
t8=t139*t90;
t17=t8+t140;
t8=t139*t114;
t90=t146*t142;
t96=t90+t8;
int_v_list220[9]=t96;
t8=t146*t96;
t90=t8+t17;
int_v_list320[15]=t90;
t8=t79*t49;
t17=t36*t44;
t49=t17+t8;
t8=t139*t49;
t17=t79*int_v_list003[0];
t96=t36*int_v_list002[0];
t140=t96+t17;
t17=t2*t140;
t96=t17+t8;
t8=t79*t44;
t44=t36*t46;
t145=t44+t8;
t8=t146*t145;
t44=t8+t96;
t8=t16*t44;
t96=t79*t98;
t152=t36*t100;
t154=t152+t96;
t96=t7*t154;
t152=t96+t8;
t8=t79*t100;
t96=t36*t103;
t100=t96+t8;
int_v_list120[2]=t100;
t8=int_v_oo2zeta12*t100;
t96=t8+t152;
t8=t16*t49;
t103=t79*t108;
t108=t36*t98;
t98=t108+t103;
t103=t139*t98;
t108=t103+t8;
t8=t146*t154;
t103=t8+t108;
t8=t139*t103;
t103=t8+t96;
t8=t16*t145;
t96=t139*t154;
t108=t96+t8;
t8=t146*t100;
t96=t8+t108;
int_v_list220[8]=t96;
t8=t146*t96;
t96=t8+t103;
int_v_list320[14]=t96;
t8=t79*t81;
t103=t11+t8;
t8=t36*t76;
t11=t8+t103;
t8=t139*t11;
t103=t79*t76;
t108=t13+t103;
t13=t36*t78;
t103=t13+t108;
t13=t146*t103;
t108=t13+t8;
t8=t2*t108;
t13=t23*t11;
t152=t42*t103;
t156=t152+t13;
t13=t7*t156;
t152=t13+t8;
t8=t23*t103;
t13=t79*t78;
t158=t55+t13;
t13=t36*t121;
t121=t13+t158;
int_v_list110[0]=t121;
t13=t42*t121;
t158=t13+t8;
int_v_list120[1]=t158;
t8=int_v_oo2zeta12*t158;
t13=t8+t152;
t8=t2*t11;
t152=t79*t126;
t126=t59+t152;
t59=t36*t115;
t115=t59+t126;
t59=t139*t115;
t126=t59+t8;
t8=t146*t156;
t59=t8+t126;
t8=t139*t59;
t59=t8+t13;
t8=t2*t103;
t13=t139*t156;
t126=t13+t8;
t8=t146*t158;
t13=t8+t126;
int_v_list220[7]=t13;
t8=t146*t13;
t13=t8+t59;
int_v_list320[13]=t13;
t8=t16*t76;
t59=t79*t118;
t76=t59+t8;
t8=t36*t124;
t59=t8+t76;
t8=t7*t59;
t76=t16*t78;
t126=t79*t124;
t124=t126+t76;
t76=t36*t135;
t126=t76+t124;
int_v_list120[0]=t126;
t76=int_v_oo2zeta12*t126;
t124=t76+t8;
t8=t16*t81;
t76=t79*t138;
t81=t76+t8;
t8=t36*t118;
t76=t8+t81;
t8=t139*t76;
t81=t146*t59;
t118=t81+t8;
t8=t139*t118;
t81=t8+t124;
t8=t139*t59;
t118=t146*t126;
t124=t118+t8;
int_v_list220[6]=t124;
t8=t146*t124;
t118=t8+t81;
int_v_list320[12]=t118;
t8=t79*t27;
t27=t4+t8;
t4=t36*t106;
t8=t4+t27;
t4=t139*t8;
t27=t79*t106;
t81=t25+t27;
t25=t36*t32;
t27=t25+t81;
int_v_list220[5]=t27;
t25=t146*t27;
t81=t25+t4;
int_v_list320[11]=t81;
t4=t61+t53;
t25=t79*t60;
t53=t25+t4;
t4=t36*t43;
t25=t4+t53;
t4=t139*t25;
t53=t79*t116;
t60=t6+t53;
t6=t36*t125;
t53=t6+t60;
t6=t2*t53;
t60=t6+t4;
t4=t23*t53;
t61=t79*t125;
t116=t9+t61;
t9=t79*t14;
t14=t36*t33;
t33=t14+t9;
int_v_list110[2]=t33;
t9=t36*t33;
t14=t9+t116;
int_v_list210[2]=t14;
t9=t42*t14;
t61=t9+t4;
int_v_list220[4]=t61;
t4=t146*t61;
t9=t4+t60;
int_v_list320[10]=t9;
t4=t85+t66;
t60=t91+t4;
t4=t79*t10;
t10=t4+t60;
t4=t36*t114;
t60=t4+t10;
t4=t139*t60;
t10=t16*t125;
t66=t56*t53;
t85=t66+t10;
t10=t74*t14;
t66=t10+t85;
int_v_list220[3]=t66;
t10=t146*t66;
t85=t10+t4;
int_v_list320[9]=t85;
t4=t79*t49;
t10=t45+t4;
t4=t36*t145;
t45=t4+t10;
t4=t16*t45;
t10=t79*t98;
t91=t105+t10;
t10=t36*t154;
t98=t10+t91;
t10=t139*t98;
t91=t10+t4;
t4=t79*t154;
t10=t111+t4;
t4=t36*t100;
t105=t4+t10;
int_v_list220[2]=t105;
t4=t146*t105;
t10=t4+t91;
int_v_list320[8]=t10;
t4=t65+t17;
t17=t75+t4;
t4=t79*t11;
t65=t4+t17;
t4=t36*t103;
t17=t4+t65;
t4=t2*t17;
t65=t2*t49;
t49=t107+t65;
t65=t112+t49;
t49=t79*t115;
t75=t49+t65;
t49=t36*t156;
t65=t49+t75;
t49=t139*t65;
t75=t49+t4;
t4=t23*t17;
t49=t79*int_v_list002[0];
t91=t36*int_v_list001[0];
t107=t91+t49;
t49=t2*t107;
t91=t122+t49;
t111=t128+t91;
t91=t79*t103;
t112=t91+t111;
t91=t36*t121;
t111=t91+t112;
int_v_list210[0]=t111;
t91=t42*t111;
t112=t91+t4;
int_v_list220[1]=t112;
t4=t146*t112;
t91=t4+t75;
int_v_list320[7]=t91;
t4=t16*t11;
t11=t26+t4;
t4=t28+t11;
t11=t79*t76;
t26=t11+t4;
t4=t36*t59;
t11=t4+t26;
t4=t139*t11;
t26=t16*t103;
t28=t31+t26;
t26=t38+t28;
t28=t79*t59;
t31=t28+t26;
t26=t36*t126;
t28=t26+t31;
int_v_list220[0]=t28;
t26=t146*t28;
t31=t26+t4;
int_v_list320[6]=t31;
t4=t22*t106;
t26=t15*t32;
t32=t26+t4;
t4=t79*t8;
t8=t4+t32;
t4=t36*t27;
t26=t4+t8;
int_v_list320[5]=t26;
t4=t22*t43;
t8=t15*t129;
t27=t8+t4;
t4=t79*t25;
t8=t4+t27;
t4=t36*t61;
t25=t4+t8;
int_v_list320[4]=t25;
t4=t22*t114;
t8=t6+t4;
t4=t15*t142;
t6=t4+t8;
t4=t79*t60;
t8=t4+t6;
t4=t36*t66;
t6=t4+t8;
int_v_list320[3]=t6;
t4=t22*t154;
t8=t15*t100;
t27=t8+t4;
t4=t79*t98;
t8=t4+t27;
t4=t36*t105;
t27=t4+t8;
int_v_list320[2]=t27;
t4=t22*t156;
t8=t2*t45;
t32=t8+t4;
t4=t15*t158;
t8=t4+t32;
t4=t79*t65;
t32=t4+t8;
t4=t36*t112;
t8=t4+t32;
int_v_list320[1]=t8;
t4=t16*t17;
t32=t22*t59;
t38=t32+t4;
t4=t15*t126;
t32=t4+t38;
t4=t79*t11;
t11=t4+t32;
t4=t36*t28;
t28=t4+t11;
int_v_list320[0]=t28;
t4=t7*int_v_list002[0];
t11=int_v_oo2zeta12*int_v_list001[0];
t32=t11+t4;
t4=t1*t5;
t11=t4+t32;
t4=t3*t69;
t38=t4+t11;
t4=t2*t38;
t11=t22*t20;
t38=t11+t4;
t11=t15*t58;
t43=t11+t38;
t11=t1*t19;
t38=t11+t43;
t11=t3*t72;
t43=t11+t38;
int_v_list310[29]=t43;
t11=t22*t52;
t38=t1*t46;
t59=t3*t104;
t60=t59+t38;
int_v_list110[7]=t60;
t38=t15*t60;
t59=t38+t11;
t11=t1*t51;
t38=t11+t59;
t11=t7*t46;
t59=int_v_oo2zeta12*t104;
t61=t59+t11;
t65=t1*t52;
t66=t65+t61;
t65=t3*t60;
t75=t65+t66;
int_v_list210[16]=t75;
t65=t3*t75;
t66=t65+t38;
int_v_list310[28]=t66;
t38=t22*t84;
t65=t15*t133;
t76=t65+t38;
t38=t1*t83;
t1=t38+t76;
t38=t3*t132;
t3=t38+t1;
int_v_list310[27]=t3;
t1=t139*t19;
t38=t146*t72;
t65=t38+t1;
int_v_list310[26]=t65;
t1=t139*t51;
t38=t4+t1;
t1=t146*t75;
t76=t1+t38;
int_v_list310[25]=t76;
t1=t139*t83;
t38=t146*t132;
t98=t38+t1;
int_v_list310[24]=t98;
t1=t79*t19;
t19=t36*t72;
t38=t19+t1;
int_v_list310[23]=t38;
t1=t79*t51;
t19=t36*t75;
t51=t19+t1;
int_v_list310[22]=t51;
t1=t79*t83;
t19=t4+t1;
t1=t36*t132;
t4=t1+t19;
int_v_list310[21]=t4;
t1=t7*t20;
t19=int_v_oo2zeta12*t58;
t72=t19+t1;
t1=t139*t141;
t19=t1+t72;
t1=t139*t20;
t75=t146*t58;
t83=t75+t1;
int_v_list210[14]=t83;
t1=t146*t83;
t75=t1+t19;
int_v_list310[20]=t75;
t1=t139*t5;
t19=t146*t69;
t83=t19+t1;
t1=t2*t83;
t19=t7*t52;
t83=t19+t1;
t1=int_v_oo2zeta12*t60;
t100=t1+t83;
t83=t139*t159;
t105=t83+t100;
t83=t139*t52;
t100=t62+t83;
t62=t146*t60;
t83=t62+t100;
int_v_list210[13]=t83;
t62=t146*t83;
t83=t62+t105;
int_v_list310[19]=t83;
t62=t7*t84;
t100=int_v_oo2zeta12*t133;
t105=t100+t62;
t106=t139*t163;
t112=t106+t105;
t105=t139*t84;
t84=t146*t133;
t106=t84+t105;
int_v_list210[12]=t106;
t84=t146*t106;
t105=t84+t112;
int_v_list310[18]=t105;
t84=t139*t35;
t106=t79*t20;
t20=t36*t58;
t58=t20+t106;
int_v_list210[11]=t58;
t20=t146*t58;
t106=t20+t84;
int_v_list310[17]=t106;
t20=t79*t5;
t5=t36*t69;
t69=t5+t20;
t5=t2*t69;
t20=t139*t67;
t69=t20+t5;
t20=t79*t52;
t52=t36*t60;
t60=t52+t20;
int_v_list210[10]=t60;
t20=t146*t60;
t52=t20+t69;
int_v_list310[16]=t52;
t20=t139*t24;
t69=t146*t127;
t84=t69+t20;
int_v_list310[15]=t84;
t20=t79*t35;
t35=t72+t20;
t20=t36*t58;
t58=t20+t35;
int_v_list310[14]=t58;
t20=t1+t19;
t1=t79*t67;
t19=t1+t20;
t1=t36*t60;
t20=t1+t19;
int_v_list310[13]=t20;
t1=t62+t5;
t5=t100+t1;
t1=t79*t24;
t19=t1+t5;
t1=t36*t127;
t5=t1+t19;
int_v_list310[12]=t5;
t1=t22*t109;
t19=t139*t99;
t24=t32+t19;
t19=t139*int_v_list002[0];
t35=t146*int_v_list001[0];
t60=t35+t19;
t19=t146*t60;
t35=t19+t24;
t19=t2*t35;
t24=t19+t1;
t1=t139*t46;
t19=t55+t1;
t1=t146*t104;
t35=t1+t19;
int_v_list110[4]=t35;
t1=t15*t35;
t19=t1+t24;
t1=t139*t37;
t24=t1+t19;
t1=t2*t60;
t19=t11+t1;
t1=t59+t19;
t11=t139*t109;
t19=t11+t1;
t1=t146*t35;
t11=t1+t19;
int_v_list210[7]=t11;
t1=t146*t11;
t11=t1+t24;
int_v_list310[10]=t11;
t1=t7*t125;
t19=int_v_oo2zeta12*t33;
t24=t19+t1;
t1=t139*t123;
t19=t1+t24;
t1=t139*t125;
t24=t146*t33;
t35=t24+t1;
int_v_list210[5]=t35;
t1=t146*t35;
t24=t1+t19;
int_v_list310[8]=t24;
t1=t7*t145;
t19=t139*t140;
t35=t146*t107;
t37=t35+t19;
t19=t2*t37;
t35=t19+t1;
t1=t79*t46;
t19=t36*t104;
t37=t19+t1;
int_v_list110[1]=t37;
t1=int_v_oo2zeta12*t37;
t19=t1+t35;
t1=t139*t44;
t35=t1+t19;
t1=t139*t145;
t19=t49+t1;
t1=t146*t37;
t44=t1+t19;
int_v_list210[4]=t44;
t1=t146*t44;
t19=t1+t35;
int_v_list310[7]=t19;
t1=t7*t103;
t7=int_v_oo2zeta12*t121;
t35=t7+t1;
t1=t139*t108;
t7=t1+t35;
t1=t139*t103;
t35=t146*t121;
t44=t35+t1;
int_v_list210[3]=t44;
t1=t146*t44;
t35=t1+t7;
int_v_list310[6]=t35;
t1=t139*t53;
t7=t146*t14;
t44=t7+t1;
int_v_list310[5]=t44;
t1=t139*t45;
t7=t79*t140;
t46=t32+t7;
t7=t36*t107;
t32=t7+t46;
t7=t2*t32;
t32=t7+t1;
t1=t79*t145;
t46=t61+t1;
t1=t36*t37;
t49=t1+t46;
int_v_list210[1]=t49;
t1=t146*t49;
t46=t1+t32;
int_v_list310[4]=t46;
t1=t139*t17;
t32=t146*t111;
t55=t32+t1;
int_v_list310[3]=t55;
t1=t22*t125;
t32=t15*t33;
t33=t32+t1;
t1=t79*t53;
t32=t1+t33;
t1=t36*t14;
t14=t1+t32;
int_v_list310[2]=t14;
t1=t22*t145;
t32=t15*t37;
t33=t32+t1;
t1=t79*t45;
t32=t1+t33;
t1=t36*t49;
t33=t1+t32;
int_v_list310[1]=t33;
t1=t22*t103;
t22=t7+t1;
t1=t15*t121;
t7=t1+t22;
t1=t79*t17;
t15=t1+t7;
t1=t36*t111;
t7=t1+t15;
int_v_list310[0]=t7;
t1=t16*t94;
t15=t23*t82;
t17=t15+t1;
t1=t42*t102;
t15=t1+t17;
int_v_list220[16]=t15;
t1=t56*t82;
t17=t74*t102;
t22=t17+t1;
int_v_list220[15]=t22;
t1=t16*t95;
t16=t23*t77;
t17=t16+t1;
t1=t42*t101;
t16=t1+t17;
int_v_list220[13]=t16;
t1=t139*t63;
t17=t137+t1;
t1=t146*t136;
t23=t1+t17;
int_v_list120[10]=t23;
t1=t139*t93;
t17=t146*t143;
t32=t17+t1;
int_v_list120[9]=t32;
t1=t139*t117;
t17=t2*t78;
t2=t17+t1;
t1=t146*t120;
t17=t1+t2;
int_v_list120[7]=t17;
return 1;}
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i0312AB.cc����������������������������������������������������0000644�0013352�0000144�00000053507�07713556646�020342� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i0312eAB(){
/* the cost is 994 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
double t125;
double t126;
double t127;
double t128;
double t129;
double t130;
double t131;
double t132;
double t133;
double t134;
double t135;
double t136;
double t137;
double t138;
double t139;
double t140;
double t141;
double t142;
double t143;
double t144;
double t145;
double t146;
double t147;
double t148;
double t149;
double t150;
double t151;
double t152;
double t153;
double t154;
double t155;
double t156;
double t157;
double t158;
double t159;
double t160;
double t161;
double t162;
double t163;
double t164;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=0.5*int_v_ooze;
t4=t3*t2;
t5=int_v_W0-int_v_p340;
t6=t5*int_v_list003[0];
t7=int_v_p340-int_v_r30;
double*restrictxx int_v_list002=int_v_list00[2];
t8=t7*int_v_list002[0];
t9=t8+t6;
t6=int_v_zeta34*int_v_ooze;
t8=int_v_oo2zeta12*t6;
t6=(-1)*t8;
t8=t6*t9;
t10=t8+t4;
t11=t5*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t12=t7*int_v_list001[0];
t13=t12+t11;
t11=int_v_oo2zeta12*t13;
t12=t11+t10;
t10=t3*int_v_list003[0];
double*restrictxx int_v_list004=int_v_list00[4];
t14=t5*int_v_list004[0];
t15=t7*int_v_list003[0];
t16=t15+t14;
t14=t1*t16;
t15=t14+t10;
t14=t1*t15;
t17=t14+t12;
t12=int_v_ooze*2;
t14=0.5*t12;
t18=t14*t17;
t19=t14*t9;
t20=int_v_zeta12*int_v_ooze;
t21=int_v_oo2zeta34*t20;
t20=t21*(-1);
t21=t20*int_v_list003[0];
t22=int_v_oo2zeta34*int_v_list002[0];
t23=t22+t21;
t21=t5*t16;
t22=t21+t23;
t21=t7*t9;
t24=t21+t22;
t21=t1*t24;
t22=t21+t19;
t19=int_v_zeta34*t12;
t12=int_v_oo2zeta12*t19;
t19=(-1)*t12;
t12=t19*t22;
t21=t12+t18;
t12=t14*t13;
t18=t20*int_v_list002[0];
t25=int_v_oo2zeta34*int_v_list001[0];
t26=t25+t18;
t18=t5*t9;
t25=t18+t26;
t18=t7*t13;
t27=t18+t25;
t18=t1*t27;
t25=t18+t12;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list12=int_v_list1[2];
double*restrictxx int_v_list120=int_v_list12[0];
int_v_list120[17]=t25;
t12=int_v_oo2zeta12*2;
t18=t12*t25;
t28=t18+t21;
t18=t14*t15;
t21=t6*t24;
t29=t21+t18;
t18=int_v_oo2zeta12*t27;
t30=t18+t29;
t29=t14*t16;
t31=t20*int_v_list004[0];
t32=int_v_oo2zeta34*int_v_list003[0];
t33=t32+t31;
double*restrictxx int_v_list005=int_v_list00[5];
t31=t5*int_v_list005[0];
t32=t7*int_v_list004[0];
t34=t32+t31;
t31=t5*t34;
t32=t31+t33;
t31=t7*t16;
t35=t31+t32;
t31=t1*t35;
t32=t31+t29;
t29=t1*t32;
t31=t29+t30;
t29=t1*t31;
t30=t29+t28;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list32=int_v_list3[2];
double*restrictxx int_v_list320=int_v_list32[0];
int_v_list320[59]=t30;
t28=int_v_W2-int_v_p342;
t29=t28*int_v_list003[0];
t36=int_v_p342-int_v_r32;
t37=t36*int_v_list002[0];
t38=t37+t29;
t29=t6*t38;
t37=t28*int_v_list002[0];
t39=t36*int_v_list001[0];
t40=t39+t37;
t37=int_v_oo2zeta12*t40;
t39=t37+t29;
t41=t28*int_v_list004[0];
t42=t36*int_v_list003[0];
t43=t42+t41;
t41=t1*t43;
t42=t1*t41;
t44=t42+t39;
t42=t3*t44;
t45=t3*t38;
t46=t28*t16;
t47=t36*t9;
t48=t47+t46;
t46=t1*t48;
t47=t46+t45;
t46=t19*t47;
t49=t46+t42;
t46=t3*t40;
t50=t28*t9;
t51=t36*t13;
t52=t51+t50;
t50=t1*t52;
t51=t50+t46;
int_v_list120[16]=t51;
t50=t12*t51;
t53=t50+t49;
t49=t3*t41;
t50=t6*t48;
t54=t50+t49;
t55=int_v_oo2zeta12*t52;
t56=t55+t54;
t54=t3*t43;
t57=t28*t34;
t58=t36*t16;
t59=t58+t57;
t57=t1*t59;
t58=t57+t54;
t57=t1*t58;
t60=t57+t56;
t56=t1*t60;
t57=t56+t53;
int_v_list320[58]=t57;
t53=int_v_W1-int_v_p341;
t56=t53*int_v_list003[0];
t61=int_v_p341-int_v_r31;
t62=t61*int_v_list002[0];
t63=t62+t56;
t56=t6*t63;
t62=t53*int_v_list002[0];
t64=t61*int_v_list001[0];
t65=t64+t62;
t62=int_v_oo2zeta12*t65;
t64=t62+t56;
t66=t53*int_v_list004[0];
t67=t61*int_v_list003[0];
t68=t67+t66;
t66=t1*t68;
t67=t1*t66;
t69=t67+t64;
t67=t3*t69;
t70=t3*t63;
t71=t53*t16;
t72=t61*t9;
t73=t72+t71;
t71=t1*t73;
t72=t71+t70;
t71=t19*t72;
t74=t71+t67;
t71=t3*t65;
t75=t53*t9;
t76=t61*t13;
t77=t76+t75;
t75=t1*t77;
t76=t75+t71;
int_v_list120[15]=t76;
t75=t12*t76;
t78=t75+t74;
t74=t3*t66;
t75=t6*t73;
t79=t75+t74;
t80=int_v_oo2zeta12*t77;
t81=t80+t79;
t79=t3*t68;
t82=t53*t34;
t34=t61*t16;
t83=t34+t82;
t34=t1*t83;
t82=t34+t79;
t34=t1*t82;
t84=t34+t81;
t34=t1*t84;
t81=t34+t78;
int_v_list320[57]=t81;
t34=t28*t43;
t78=t23+t34;
t34=t36*t38;
t85=t34+t78;
t34=t1*t85;
t78=t19*t34;
t86=t28*t38;
t87=t26+t86;
t86=t36*t40;
t88=t86+t87;
t86=t1*t88;
int_v_list120[14]=t86;
t87=t12*t86;
t89=t87+t78;
t78=t6*t85;
t87=int_v_oo2zeta12*t88;
t90=t87+t78;
t91=t28*int_v_list005[0];
t92=t36*int_v_list004[0];
t93=t92+t91;
t91=t28*t93;
t92=t33+t91;
t91=t36*t43;
t93=t91+t92;
t91=t1*t93;
t92=t1*t91;
t94=t92+t90;
t92=t1*t94;
t95=t92+t89;
int_v_list320[56]=t95;
t89=t28*t68;
t92=t36*t63;
t96=t92+t89;
t89=t1*t96;
t92=t19*t89;
t97=t28*t63;
t98=t36*t65;
t99=t98+t97;
t97=t1*t99;
int_v_list120[13]=t97;
t98=t12*t97;
t100=t98+t92;
t92=t6*t96;
t98=int_v_oo2zeta12*t99;
t101=t98+t92;
t102=t53*int_v_list005[0];
t103=t61*int_v_list004[0];
t104=t103+t102;
t102=t28*t104;
t103=t36*t68;
t105=t103+t102;
t102=t1*t105;
t103=t1*t102;
t106=t103+t101;
t101=t1*t106;
t103=t101+t100;
int_v_list320[55]=t103;
t100=t53*t68;
t101=t23+t100;
t23=t61*t63;
t100=t23+t101;
t23=t1*t100;
t101=t19*t23;
t107=t53*t63;
t108=t26+t107;
t26=t61*t65;
t107=t26+t108;
t26=t1*t107;
int_v_list120[12]=t26;
t108=t12*t26;
t109=t108+t101;
t101=t6*t100;
t108=int_v_oo2zeta12*t107;
t110=t108+t101;
t111=t53*t104;
t104=t33+t111;
t33=t61*t68;
t111=t33+t104;
t33=t1*t111;
t104=t1*t33;
t112=t104+t110;
t104=t1*t112;
t113=t104+t109;
int_v_list320[54]=t113;
t104=int_v_W2-int_v_p122;
t109=t104*t31;
int_v_list320[53]=t109;
t114=t3*t17;
t115=t104*t60;
t116=t115+t114;
int_v_list320[52]=t116;
t115=t104*t84;
int_v_list320[51]=t115;
t117=t14*t44;
t118=t104*t94;
t119=t118+t117;
int_v_list320[50]=t119;
t117=t104*t106;
t118=t67+t117;
int_v_list320[49]=t118;
t67=t104*t112;
int_v_list320[48]=t67;
t117=int_v_W1-int_v_p121;
t120=t31*t117;
int_v_list320[47]=t120;
t31=t117*t60;
int_v_list320[46]=t31;
t60=t117*t84;
t84=t114+t60;
int_v_list320[45]=t84;
t60=t117*t94;
int_v_list320[44]=t60;
t94=t117*t106;
t106=t42+t94;
int_v_list320[43]=t106;
t42=t14*t69;
t94=t117*t112;
t112=t94+t42;
int_v_list320[42]=t112;
t42=t6*t22;
t94=int_v_oo2zeta12*t25;
t25=t94+t42;
t42=t104*t32;
t94=t104*t42;
t42=t94+t25;
int_v_list320[41]=t42;
t94=t104*t15;
t114=t3*t94;
t121=t6*t47;
t122=t121+t114;
t114=int_v_oo2zeta12*t51;
t51=t114+t122;
t122=t3*t15;
t123=t104*t58;
t124=t123+t122;
t123=t104*t124;
t124=t123+t51;
int_v_list320[40]=t124;
t51=t6*t72;
t123=int_v_oo2zeta12*t76;
t76=t123+t51;
t125=t104*t82;
t126=t104*t125;
t125=t126+t76;
int_v_list320[39]=t125;
t76=t104*t41;
t126=t4+t76;
t76=t14*t126;
t127=t6*t34;
t128=t127+t76;
t76=int_v_oo2zeta12*t86;
t86=t76+t128;
t128=t14*t41;
t129=t104*t91;
t130=t129+t128;
t128=t104*t130;
t129=t128+t86;
int_v_list320[38]=t129;
t86=t104*t66;
t128=t3*t86;
t130=t6*t89;
t131=t130+t128;
t128=int_v_oo2zeta12*t97;
t97=t128+t131;
t131=t104*t102;
t132=t74+t131;
t74=t104*t132;
t131=t74+t97;
int_v_list320[37]=t131;
t74=t6*t23;
t97=int_v_oo2zeta12*t26;
t26=t97+t74;
t132=t104*t33;
t133=t104*t132;
t132=t133+t26;
int_v_list320[36]=t132;
t26=t117*t32;
t32=t104*t26;
int_v_list320[35]=t32;
t133=t117*t15;
t15=t3*t133;
t134=t117*t58;
t58=t104*t134;
t135=t58+t15;
int_v_list320[34]=t135;
t58=t117*t82;
t82=t122+t58;
t58=t104*t82;
int_v_list320[33]=t58;
t122=t117*t41;
t41=t14*t122;
t136=t117*t91;
t91=t104*t136;
t137=t91+t41;
int_v_list320[32]=t137;
t41=t117*t66;
t91=t4+t41;
t4=t3*t91;
t41=t117*t102;
t102=t49+t41;
t41=t104*t102;
t49=t41+t4;
int_v_list320[31]=t49;
t4=t14*t66;
t41=t117*t33;
t33=t41+t4;
t4=t104*t33;
int_v_list320[30]=t4;
t41=t117*t26;
t26=t25+t41;
int_v_list320[29]=t26;
t25=t114+t121;
t41=t117*t134;
t66=t41+t25;
int_v_list320[28]=t66;
t25=t51+t15;
t15=t123+t25;
t25=t117*t82;
t41=t25+t15;
int_v_list320[27]=t41;
t15=t76+t127;
t25=t117*t136;
t51=t25+t15;
int_v_list320[26]=t51;
t15=t3*t122;
t25=t130+t15;
t15=t128+t25;
t25=t117*t102;
t76=t25+t15;
int_v_list320[25]=t76;
t15=t14*t91;
t25=t74+t15;
t15=t97+t25;
t25=t117*t33;
t33=t25+t15;
int_v_list320[24]=t33;
t15=t104*t24;
t25=t19*t15;
t74=t104*t27;
int_v_list120[11]=t74;
t82=t12*t74;
t74=t82+t25;
t25=t18+t21;
t18=t104*t35;
t21=t104*t18;
t18=t21+t25;
t21=t104*t18;
t18=t21+t74;
int_v_list320[23]=t18;
t21=t104*t48;
t74=t3*t9;
t82=t74+t21;
t21=t19*t82;
t97=t11+t8;
t8=t104*t16;
t11=t104*t8;
t102=t11+t97;
t11=t3*t102;
t114=t11+t21;
t11=t104*t52;
t21=t3*t13;
t121=t21+t11;
int_v_list120[10]=t121;
t11=t12*t121;
t121=t11+t114;
t11=t3*t8;
t8=t50+t11;
t11=t55+t8;
t8=t104*t59;
t114=t3*t16;
t123=t114+t8;
t8=t104*t123;
t123=t8+t11;
t8=t104*t123;
t11=t8+t121;
int_v_list320[22]=t11;
t8=t104*t73;
t121=t19*t8;
t123=t104*t77;
int_v_list120[9]=t123;
t127=t12*t123;
t123=t127+t121;
t121=t80+t75;
t127=t104*t83;
t128=t104*t127;
t127=t128+t121;
t121=t104*t127;
t127=t121+t123;
int_v_list320[21]=t127;
t121=t104*int_v_list003[0];
t123=t3*t121;
t128=t29+t123;
t29=t37+t128;
t37=t104*t43;
t123=t10+t37;
t37=t104*t123;
t128=t37+t29;
t29=t14*t128;
t37=t14*t38;
t130=t104*t85;
t134=t130+t37;
t37=t19*t134;
t130=t37+t29;
t29=t14*t40;
t37=t104*t88;
t136=t37+t29;
int_v_list120[8]=t136;
t29=t12*t136;
t37=t29+t130;
t29=t14*t123;
t123=t78+t29;
t29=t87+t123;
t78=t14*t43;
t87=t104*t93;
t123=t87+t78;
t78=t104*t123;
t87=t78+t29;
t29=t104*t87;
t78=t29+t37;
int_v_list320[20]=t78;
t29=t104*t68;
t37=t104*t29;
t87=t64+t37;
t37=t3*t87;
t64=t104*t96;
t123=t70+t64;
t64=t19*t123;
t70=t64+t37;
t37=t104*t99;
t64=t71+t37;
int_v_list120[7]=t64;
t37=t12*t64;
t64=t37+t70;
t37=t3*t29;
t29=t92+t37;
t37=t98+t29;
t29=t104*t105;
t70=t79+t29;
t29=t104*t70;
t70=t29+t37;
t29=t104*t70;
t37=t29+t64;
int_v_list320[19]=t37;
t29=t104*t100;
t64=t19*t29;
t70=t104*t107;
int_v_list120[6]=t70;
t71=t12*t70;
t70=t71+t64;
t64=t104*t111;
t71=t104*t64;
t64=t110+t71;
t71=t104*t64;
t64=t71+t70;
int_v_list320[18]=t64;
t70=t117*t24;
t24=t6*t70;
t71=t117*t27;
int_v_list120[5]=t71;
t79=int_v_oo2zeta12*t71;
t110=t79+t24;
t24=t117*t35;
t35=t104*t24;
t79=t104*t35;
t35=t79+t110;
int_v_list320[17]=t35;
t79=t117*t48;
t48=t6*t79;
t110=t117*t16;
t16=t104*t110;
t130=t3*t16;
t136=t130+t48;
t48=t117*t52;
int_v_list120[4]=t48;
t130=int_v_oo2zeta12*t48;
t138=t130+t136;
t130=t117*t59;
t59=t104*t130;
t136=t3*t110;
t139=t136+t59;
t59=t104*t139;
t139=t59+t138;
int_v_list320[16]=t139;
t59=t117*t73;
t73=t74+t59;
t59=t6*t73;
t74=t117*t77;
t138=t21+t74;
int_v_list120[3]=t138;
t21=int_v_oo2zeta12*t138;
t74=t21+t59;
t21=t117*t83;
t59=t114+t21;
t21=t104*t59;
t83=t104*t21;
t21=t83+t74;
int_v_list320[15]=t21;
t74=t117*t43;
t43=t104*t74;
t83=t117*int_v_list003[0];
t114=t3*t83;
t140=t114+t43;
t43=t14*t140;
t141=t117*t85;
t85=t6*t141;
t142=t85+t43;
t43=t117*t88;
int_v_list120[2]=t43;
t85=int_v_oo2zeta12*t43;
t143=t85+t142;
t85=t14*t74;
t142=t117*t93;
t93=t104*t142;
t144=t93+t85;
t85=t104*t144;
t93=t85+t143;
int_v_list320[14]=t93;
t85=t117*t68;
t143=t10+t85;
t10=t104*t143;
t85=t3*t10;
t144=t117*t96;
t96=t45+t144;
t45=t6*t96;
t144=t45+t85;
t45=t117*t99;
t85=t46+t45;
int_v_list120[1]=t85;
t45=int_v_oo2zeta12*t85;
t46=t45+t144;
t45=t3*t143;
t144=t117*t105;
t105=t54+t144;
t54=t104*t105;
t144=t54+t45;
t45=t104*t144;
t54=t45+t46;
int_v_list320[13]=t54;
t45=t14*t63;
t46=t117*t100;
t100=t46+t45;
t45=t6*t100;
t46=t14*t65;
t144=t117*t107;
t145=t144+t46;
int_v_list120[0]=t145;
t46=int_v_oo2zeta12*t145;
t144=t46+t45;
t45=t14*t68;
t46=t117*t111;
t68=t46+t45;
t45=t104*t68;
t46=t104*t45;
t45=t46+t144;
int_v_list320[12]=t45;
t46=t117*t24;
t24=t25+t46;
t25=t104*t24;
int_v_list320[11]=t25;
t46=t55+t50;
t50=t117*t130;
t55=t50+t46;
t46=t104*t55;
t50=t117*t110;
t110=t97+t50;
t50=t3*t110;
t97=t50+t46;
int_v_list320[10]=t97;
t46=t75+t136;
t75=t80+t46;
t46=t117*t59;
t59=t46+t75;
t46=t104*t59;
int_v_list320[9]=t46;
t75=t117*t74;
t80=t39+t75;
t39=t14*t80;
t75=t117*t142;
t111=t90+t75;
t75=t104*t111;
t90=t75+t39;
int_v_list320[8]=t90;
t39=t56+t114;
t56=t62+t39;
t39=t117*t143;
t62=t39+t56;
t39=t3*t62;
t56=t3*t74;
t74=t92+t56;
t56=t98+t74;
t74=t117*t105;
t75=t74+t56;
t56=t104*t75;
t74=t56+t39;
int_v_list320[7]=t74;
t39=t14*t143;
t56=t101+t39;
t39=t108+t56;
t56=t117*t68;
t68=t56+t39;
t39=t104*t68;
int_v_list320[6]=t39;
t56=t19*t70;
t92=t12*t71;
t71=t92+t56;
t56=t117*t24;
t24=t56+t71;
int_v_list320[5]=t24;
t56=t19*t79;
t71=t12*t48;
t48=t71+t56;
t56=t117*t55;
t55=t56+t48;
int_v_list320[4]=t55;
t48=t19*t73;
t56=t50+t48;
t48=t12*t138;
t50=t48+t56;
t48=t117*t59;
t56=t48+t50;
int_v_list320[3]=t56;
t48=t19*t141;
t50=t12*t43;
t43=t50+t48;
t48=t117*t111;
t50=t48+t43;
int_v_list320[2]=t50;
t43=t19*t96;
t48=t3*t80;
t59=t48+t43;
t43=t12*t85;
t48=t43+t59;
t43=t117*t75;
t59=t43+t48;
int_v_list320[1]=t59;
t43=t14*t62;
t48=t19*t100;
t71=t48+t43;
t43=t12*t145;
t48=t43+t71;
t43=t117*t68;
t68=t43+t48;
int_v_list320[0]=t68;
t43=t6*int_v_list002[0];
t48=int_v_oo2zeta12*int_v_list001[0];
t71=t48+t43;
t43=t1*t2;
t48=t43+t71;
t43=t3*t48;
t48=t3*int_v_list002[0];
t75=t1*t9;
t85=t75+t48;
t75=t19*t85;
t92=t75+t43;
t75=t3*int_v_list001[0];
t98=t1*t13;
t101=t98+t75;
double**restrictxx int_v_list11=int_v_list1[1];
double*restrictxx int_v_list110=int_v_list11[0];
int_v_list110[8]=t101;
t98=t12*t101;
t105=t98+t92;
t92=t1*t17;
t98=t92+t105;
double**restrictxx int_v_list31=int_v_list3[1];
double*restrictxx int_v_list310=int_v_list31[0];
int_v_list310[29]=t98;
t92=t1*t38;
t105=t19*t92;
t108=t1*t40;
int_v_list110[7]=t108;
t111=t12*t108;
t114=t111+t105;
t105=t1*t44;
t111=t105+t114;
int_v_list310[28]=t111;
t105=t1*t63;
t114=t19*t105;
t130=t1*t65;
int_v_list110[6]=t130;
t136=t12*t130;
t138=t136+t114;
t114=t1*t69;
t136=t114+t138;
int_v_list310[27]=t136;
t114=t104*t17;
int_v_list310[26]=t114;
t138=t104*t44;
t142=t43+t138;
int_v_list310[25]=t142;
t138=t104*t69;
int_v_list310[24]=t138;
t143=t117*t17;
int_v_list310[23]=t143;
t144=t117*t44;
int_v_list310[22]=t144;
t44=t117*t69;
t69=t43+t44;
int_v_list310[21]=t69;
t43=t6*t85;
t44=int_v_oo2zeta12*t101;
t101=t44+t43;
t43=t104*t94;
t44=t43+t101;
int_v_list310[20]=t44;
t43=t104*t2;
t94=t3*t43;
t43=t6*t92;
t145=t43+t94;
t94=int_v_oo2zeta12*t108;
t108=t94+t145;
t145=t104*t126;
t126=t145+t108;
int_v_list310[19]=t126;
t108=t6*t105;
t145=int_v_oo2zeta12*t130;
t130=t145+t108;
t146=t104*t86;
t86=t146+t130;
int_v_list310[18]=t86;
t130=t104*t133;
int_v_list310[17]=t130;
t146=t117*t2;
t2=t3*t146;
t146=t104*t122;
t147=t146+t2;
int_v_list310[16]=t147;
t146=t104*t91;
int_v_list310[15]=t146;
t148=t117*t133;
t133=t101+t148;
int_v_list310[14]=t133;
t101=t94+t43;
t43=t117*t122;
t94=t43+t101;
int_v_list310[13]=t94;
t43=t108+t2;
t2=t145+t43;
t43=t117*t91;
t91=t43+t2;
int_v_list310[12]=t91;
t2=t104*t9;
t43=t19*t2;
t101=t104*t13;
int_v_list110[5]=t101;
t108=t12*t101;
t101=t108+t43;
t43=t104*t102;
t102=t43+t101;
int_v_list310[11]=t102;
t43=t104*t38;
t101=t48+t43;
t43=t19*t101;
t108=t104*t121;
t121=t71+t108;
t108=t3*t121;
t121=t108+t43;
t43=t104*t40;
t108=t75+t43;
int_v_list110[4]=t108;
t43=t12*t108;
t108=t43+t121;
t43=t104*t128;
t121=t43+t108;
int_v_list310[10]=t121;
t43=t104*t63;
t108=t19*t43;
t122=t104*t65;
int_v_list110[3]=t122;
t128=t12*t122;
t122=t128+t108;
t108=t104*t87;
t87=t108+t122;
int_v_list310[9]=t87;
t108=t117*t9;
t9=t6*t108;
t122=t117*t13;
int_v_list110[2]=t122;
t128=int_v_oo2zeta12*t122;
t145=t128+t9;
t9=t104*t16;
t16=t9+t145;
int_v_list310[8]=t16;
t9=t117*t38;
t38=t6*t9;
t128=t104*t83;
t145=t3*t128;
t128=t145+t38;
t38=t117*t40;
int_v_list110[1]=t38;
t145=int_v_oo2zeta12*t38;
t148=t145+t128;
t128=t104*t140;
t140=t128+t148;
int_v_list310[7]=t140;
t128=t117*t63;
t63=t48+t128;
t48=t6*t63;
t128=t117*t65;
t145=t75+t128;
int_v_list110[0]=t145;
t75=int_v_oo2zeta12*t145;
t128=t75+t48;
t48=t104*t10;
t10=t48+t128;
int_v_list310[6]=t10;
t48=t104*t110;
int_v_list310[5]=t48;
t75=t104*t80;
t128=t117*t83;
t83=t71+t128;
t71=t3*t83;
t83=t71+t75;
int_v_list310[4]=t83;
t75=t104*t62;
int_v_list310[3]=t75;
t128=t19*t108;
t148=t12*t122;
t122=t148+t128;
t128=t117*t110;
t110=t128+t122;
int_v_list310[2]=t110;
t122=t19*t9;
t128=t12*t38;
t38=t128+t122;
t122=t117*t80;
t80=t122+t38;
int_v_list310[1]=t80;
t38=t19*t63;
t19=t71+t38;
t38=t12*t145;
t12=t38+t19;
t19=t117*t62;
t38=t19+t12;
int_v_list310[0]=t38;
t12=t14*t85;
t19=t6*t27;
t27=t19+t12;
t12=t20*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t20=int_v_oo2zeta34*int_v_list000[0];
t71=t20+t12;
t12=t5*t13;
t20=t12+t71;
t12=t5*int_v_list001[0];
t5=t7*int_v_list000[0];
t122=t5+t12;
double**restrictxx int_v_list01=int_v_list0[1];
double*restrictxx int_v_list010=int_v_list01[0];
int_v_list010[2]=t122;
t5=t7*t122;
t7=t5+t20;
double**restrictxx int_v_list02=int_v_list0[2];
double*restrictxx int_v_list020=int_v_list02[0];
int_v_list020[5]=t7;
t5=int_v_oo2zeta12*t7;
t7=t5+t27;
t12=t1*t22;
t20=t12+t7;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list22=int_v_list2[2];
double*restrictxx int_v_list220=int_v_list22[0];
int_v_list220[35]=t20;
t7=t28*t17;
t12=t1*int_v_list002[0];
t27=t3*t12;
t12=t6*t13;
t128=t12+t27;
t145=int_v_oo2zeta12*t122;
t148=t145+t128;
t128=t1*t85;
t149=t128+t148;
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t149;
t128=t36*t149;
t148=t128+t7;
int_v_list220[34]=t148;
t7=t53*t17;
t17=t61*t149;
t128=t17+t7;
int_v_list220[33]=t128;
t7=t6*t88;
t17=t28*t40;
t88=t71+t17;
t17=t28*int_v_list001[0];
t149=t36*int_v_list000[0];
t150=t149+t17;
int_v_list010[1]=t150;
t17=t36*t150;
t149=t17+t88;
int_v_list020[2]=t149;
t17=int_v_oo2zeta12*t149;
t88=t17+t7;
t149=t1*t34;
t151=t149+t88;
int_v_list220[32]=t151;
t149=t6*t99;
t99=t28*t65;
t152=t53*int_v_list001[0];
t153=t61*int_v_list000[0];
t154=t153+t152;
int_v_list010[0]=t154;
t152=t36*t154;
t153=t152+t99;
int_v_list020[1]=t153;
t99=int_v_oo2zeta12*t153;
t152=t99+t149;
t153=t1*t89;
t155=t153+t152;
int_v_list220[31]=t155;
t152=t6*t107;
t107=t53*t65;
t153=t71+t107;
t71=t61*t154;
t107=t71+t153;
int_v_list020[0]=t107;
t71=int_v_oo2zeta12*t107;
t107=t71+t152;
t153=t1*t23;
t156=t153+t107;
int_v_list220[30]=t156;
t153=t104*t22;
int_v_list220[29]=t153;
t157=t3*t85;
t158=t104*t47;
t159=t158+t157;
int_v_list220[28]=t159;
t158=t104*t72;
int_v_list220[27]=t158;
t160=t14*t92;
t161=t104*t34;
t162=t161+t160;
int_v_list220[26]=t162;
t160=t104*t89;
t161=t3*t105;
t163=t161+t160;
int_v_list220[25]=t163;
t160=t104*t23;
int_v_list220[24]=t160;
t161=t117*t22;
int_v_list220[23]=t161;
t22=t117*t47;
int_v_list220[22]=t22;
t47=t117*t72;
t72=t157+t47;
int_v_list220[21]=t72;
t47=t117*t34;
int_v_list220[20]=t47;
t34=t117*t89;
t89=t3*t92;
t157=t89+t34;
int_v_list220[19]=t157;
t34=t14*t105;
t89=t117*t23;
t23=t89+t34;
int_v_list220[18]=t23;
t34=t5+t19;
t5=t104*t15;
t15=t5+t34;
int_v_list220[17]=t15;
t5=t3*t2;
t19=t6*t52;
t52=t19+t5;
t5=t28*t13;
t89=t36*t122;
t164=t89+t5;
int_v_list020[4]=t164;
t5=int_v_oo2zeta12*t164;
t89=t5+t52;
t52=t104*t82;
t82=t52+t89;
int_v_list220[16]=t82;
t52=t6*t77;
t77=t53*t13;
t13=t61*t122;
t53=t13+t77;
int_v_list020[3]=t53;
t13=int_v_oo2zeta12*t53;
t53=t13+t52;
t61=t104*t8;
t8=t61+t53;
int_v_list220[15]=t8;
t53=t14*t101;
t61=t7+t53;
t7=t17+t61;
t17=t104*t134;
t53=t17+t7;
int_v_list220[14]=t53;
t7=t3*t43;
t17=t149+t7;
t7=t99+t17;
t17=t104*t123;
t61=t17+t7;
int_v_list220[13]=t61;
t7=t104*t29;
t17=t107+t7;
int_v_list220[12]=t17;
t7=t104*t70;
int_v_list220[11]=t7;
t29=t104*t79;
t77=t3*t108;
t89=t77+t29;
int_v_list220[10]=t89;
t29=t104*t73;
int_v_list220[9]=t29;
t99=t14*t9;
t107=t104*t141;
t122=t107+t99;
int_v_list220[8]=t122;
t99=t3*t63;
t107=t104*t96;
t96=t107+t99;
int_v_list220[7]=t96;
t99=t104*t100;
int_v_list220[6]=t99;
t107=t117*t70;
t70=t34+t107;
int_v_list220[5]=t70;
t34=t5+t19;
t5=t117*t79;
t19=t5+t34;
int_v_list220[4]=t19;
t5=t52+t77;
t34=t13+t5;
t5=t117*t73;
t13=t5+t34;
int_v_list220[3]=t13;
t5=t117*t141;
t34=t88+t5;
int_v_list220[2]=t34;
t5=t28*t62;
t28=t117*int_v_list002[0];
t52=t3*t28;
t28=t6*t65;
t62=t28+t52;
t65=int_v_oo2zeta12*t154;
t73=t65+t62;
t62=t117*t63;
t77=t62+t73;
int_v_list210[0]=t77;
t62=t36*t77;
t36=t62+t5;
int_v_list220[1]=t36;
t5=t14*t63;
t14=t152+t5;
t5=t71+t14;
t14=t117*t100;
t62=t14+t5;
int_v_list220[0]=t62;
t5=t6*t40;
t6=int_v_oo2zeta12*t150;
t14=t6+t5;
t40=t1*t92;
t71=t40+t14;
int_v_list210[16]=t71;
t40=t65+t28;
t28=t1*t105;
t1=t28+t40;
int_v_list210[15]=t1;
t28=t104*t85;
int_v_list210[14]=t28;
t65=t104*t92;
t73=t27+t65;
int_v_list210[13]=t73;
t65=t104*t105;
int_v_list210[12]=t65;
t77=t117*t85;
int_v_list210[11]=t77;
t79=t117*t92;
int_v_list210[10]=t79;
t85=t117*t105;
t88=t27+t85;
int_v_list210[9]=t88;
t27=t145+t12;
t12=t104*t2;
t2=t12+t27;
int_v_list210[8]=t2;
t12=t104*int_v_list002[0];
t85=t3*t12;
t3=t5+t85;
t5=t6+t3;
t3=t104*t101;
t6=t3+t5;
int_v_list210[7]=t6;
t3=t104*t43;
t5=t40+t3;
int_v_list210[6]=t5;
t3=t104*t108;
int_v_list210[5]=t3;
t12=t104*t9;
t40=t52+t12;
int_v_list210[4]=t40;
t12=t104*t63;
int_v_list210[3]=t12;
t43=t117*t108;
t52=t27+t43;
int_v_list210[2]=t52;
t27=t117*t9;
t9=t14+t27;
int_v_list210[1]=t9;
return 1;}
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i0313.cc������������������������������������������������������0000644�0013352�0000144�00000174066�07713556646�020144� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i0313(){
/* the cost is 3342 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
double t125;
double t126;
double t127;
double t128;
double t129;
double t130;
double t131;
double t132;
double t133;
double t134;
double t135;
double t136;
double t137;
double t138;
double t139;
double t140;
double t141;
double t142;
double t143;
double t144;
double t145;
double t146;
double t147;
double t148;
double t149;
double t150;
double t151;
double t152;
double t153;
double t154;
double t155;
double t156;
double t157;
double t158;
double t159;
double t160;
double t161;
double t162;
double t163;
double t164;
double t165;
double t166;
double t167;
double t168;
double t169;
double t170;
double t171;
double t172;
double t173;
double t174;
double t175;
double t176;
double t177;
double t178;
double t179;
double t180;
double t181;
double t182;
double t183;
double t184;
double t185;
double t186;
double t187;
double t188;
double t189;
double t190;
double t191;
double t192;
double t193;
double t194;
double t195;
double t196;
double t197;
double t198;
double t199;
double t200;
double t201;
double t202;
double t203;
double t204;
double t205;
double t206;
double t207;
double t208;
double t209;
double t210;
double t211;
double t212;
double t213;
double t214;
double t215;
double t216;
double t217;
double t218;
double t219;
double t220;
double t221;
double t222;
double t223;
double t224;
double t225;
double t226;
double t227;
double t228;
double t229;
double t230;
double t231;
double t232;
double t233;
double t234;
double t235;
double t236;
double t237;
double t238;
double t239;
double t240;
double t241;
double t242;
double t243;
double t244;
double t245;
double t246;
double t247;
double t248;
double t249;
double t250;
double t251;
double t252;
double t253;
double t254;
double t255;
double t256;
double t257;
double t258;
double t259;
double t260;
double t261;
double t262;
double t263;
double t264;
double t265;
double t266;
double t267;
double t268;
double t269;
double t270;
double t271;
double t272;
double t273;
double t274;
double t275;
double t276;
double t277;
double t278;
double t279;
double t280;
double t281;
double t282;
double t283;
double t284;
double t285;
double t286;
double t287;
double t288;
double t289;
double t290;
double t291;
double t292;
double t293;
double t294;
double t295;
double t296;
double t297;
double t298;
double t299;
double t300;
double t301;
t1=0.5*int_v_ooze;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=int_v_W0-int_v_p340;
double*restrictxx int_v_list004=int_v_list00[4];
t4=t3*int_v_list004[0];
t5=int_v_p340-int_v_r30;
t6=t5*int_v_list003[0];
t7=t6+t4;
t4=int_v_W0-int_v_p120;
t6=t4*t7;
t8=t6+t2;
t6=t3*int_v_list003[0];
double*restrictxx int_v_list002=int_v_list00[2];
t9=t5*int_v_list002[0];
t10=t9+t6;
t6=int_v_p120-int_v_r10;
t9=t6*t10;
t11=t9+t8;
t8=2*int_v_ooze;
t9=t8*0.5;
t12=t9*t11;
t13=int_v_zeta12*int_v_ooze;
t14=int_v_oo2zeta34*t13;
t13=(-1)*t14;
t14=t13*int_v_list003[0];
t15=int_v_oo2zeta34*int_v_list002[0];
t16=t15+t14;
t14=t3*t7;
t15=t14+t16;
t14=t5*t10;
t17=t14+t15;
t14=int_v_zeta34*int_v_ooze;
t15=int_v_oo2zeta12*t14;
t14=(-1)*t15;
t15=t14*t17;
t18=t15+t12;
t12=t13*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t19=int_v_oo2zeta34*int_v_list001[0];
t20=t19+t12;
t12=t3*t10;
t19=t12+t20;
t12=t3*int_v_list002[0];
t21=t5*int_v_list001[0];
t22=t21+t12;
t12=t5*t22;
t21=t12+t19;
t12=int_v_oo2zeta12*t21;
t19=t12+t18;
t18=t9*t7;
t23=t13*int_v_list004[0];
t24=int_v_oo2zeta34*int_v_list003[0];
t25=t24+t23;
double*restrictxx int_v_list005=int_v_list00[5];
t23=t3*int_v_list005[0];
t24=t5*int_v_list004[0];
t26=t24+t23;
t23=t3*t26;
t24=t23+t25;
t23=t5*t7;
t27=t23+t24;
t23=t4*t27;
t24=t23+t18;
t18=t6*t17;
t23=t18+t24;
t18=t4*t23;
t24=t18+t19;
t18=t9*t10;
t19=t4*t17;
t28=t19+t18;
t18=t6*t21;
t19=t18+t28;
t18=t6*t19;
t28=t18+t24;
t18=int_v_ooze*3;
t24=0.5*t18;
t18=t24*t28;
t29=t24*t17;
t30=int_v_zeta12*t8;
t31=int_v_oo2zeta34*t30;
t30=t31*(-1);
t31=t30*t7;
t32=int_v_oo2zeta34*2;
t33=t32*t10;
t34=t33+t31;
t31=t3*t27;
t33=t31+t34;
t31=t5*t17;
t34=t31+t33;
t31=t4*t34;
t33=t31+t29;
t29=t30*t10;
t31=t32*t22;
t35=t31+t29;
t29=t3*t17;
t31=t29+t35;
t29=t5*t21;
t35=t29+t31;
t29=t6*t35;
t31=t29+t33;
t29=int_v_zeta34*t8;
t8=int_v_oo2zeta12*t29;
t29=(-1)*t8;
t8=t29*t31;
t33=t8+t18;
t8=t24*t21;
t18=t4*t35;
t36=t18+t8;
t8=t30*t22;
t18=t3*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t37=t5*int_v_list000[0];
t38=t37+t18;
double**restrictxx int_v_list01=int_v_list0[1];
double*restrictxx int_v_list010=int_v_list01[0];
int_v_list010[2]=t38;
t18=t32*t38;
t37=t18+t8;
t8=t3*t21;
t18=t8+t37;
t8=t13*int_v_list001[0];
t37=int_v_oo2zeta34*int_v_list000[0];
t39=t37+t8;
t8=t3*t22;
t37=t8+t39;
t8=t5*t38;
t40=t8+t37;
double**restrictxx int_v_list02=int_v_list0[2];
double*restrictxx int_v_list020=int_v_list02[0];
int_v_list020[5]=t40;
t8=t5*t40;
t37=t8+t18;
double**restrictxx int_v_list03=int_v_list0[3];
double*restrictxx int_v_list030=int_v_list03[0];
int_v_list030[9]=t37;
t8=t6*t37;
t18=t8+t36;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list13=int_v_list1[3];
double*restrictxx int_v_list130=int_v_list13[0];
int_v_list130[29]=t18;
t8=int_v_oo2zeta12*2;
t36=t8*t18;
t41=t36+t33;
t33=t24*t23;
t36=t14*t34;
t42=t36+t33;
t33=int_v_oo2zeta12*t35;
t43=t33+t42;
t42=t24*t27;
t44=t30*t26;
t45=t32*t7;
t46=t45+t44;
t44=t13*int_v_list005[0];
t45=int_v_oo2zeta34*int_v_list004[0];
t47=t45+t44;
double*restrictxx int_v_list006=int_v_list00[6];
t44=t3*int_v_list006[0];
t45=t5*int_v_list005[0];
t48=t45+t44;
t44=t3*t48;
t45=t44+t47;
t44=t5*t26;
t49=t44+t45;
t44=t3*t49;
t3=t44+t46;
t44=t5*t27;
t5=t44+t3;
t3=t4*t5;
t44=t3+t42;
t3=t6*t34;
t42=t3+t44;
t3=t4*t42;
t44=t3+t43;
t3=t6*t31;
t43=t3+t44;
t3=t4*t43;
t44=t3+t41;
t3=t24*t19;
t41=t14*t35;
t45=t41+t3;
t3=int_v_oo2zeta12*t37;
t46=t3+t45;
t45=t4*t31;
t50=t45+t46;
t45=t6*t18;
t46=t45+t50;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list23=int_v_list2[3];
double*restrictxx int_v_list230=int_v_list23[0];
int_v_list230[59]=t46;
t45=t6*t46;
t50=t45+t44;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list33=int_v_list3[3];
double*restrictxx int_v_list330=int_v_list33[0];
int_v_list330[99]=t50;
t44=int_v_W2-int_v_p342;
t45=t44*int_v_list004[0];
t51=int_v_p342-int_v_r32;
t52=t51*int_v_list003[0];
t53=t52+t45;
t45=t4*t53;
t52=t44*int_v_list003[0];
t54=t51*int_v_list002[0];
t55=t54+t52;
t52=t6*t55;
t54=t52+t45;
t45=t1*t54;
t52=t44*t7;
t56=t51*t10;
t57=t56+t52;
t52=t14*t57;
t56=t52+t45;
t58=t44*t10;
t59=t51*t22;
t60=t59+t58;
t58=int_v_oo2zeta12*t60;
t59=t58+t56;
t56=t1*t53;
t61=t44*t26;
t62=t51*t7;
t63=t62+t61;
t61=t4*t63;
t62=t61+t56;
t61=t6*t57;
t64=t61+t62;
t61=t4*t64;
t62=t61+t59;
t59=t44*t11;
t61=t1*int_v_list002[0];
t65=t4*t10;
t66=t65+t61;
t65=t6*t22;
t67=t65+t66;
t65=t51*t67;
t66=t65+t59;
t59=t6*t66;
t65=t59+t62;
t59=t9*t65;
t62=t44*t23;
t68=t51*t19;
t69=t68+t62;
t62=t29*t69;
t68=t62+t59;
t62=t44*t19;
t70=t9*t22;
t71=t4*t21;
t72=t71+t70;
t70=t6*t40;
t71=t70+t72;
double**restrictxx int_v_list12=int_v_list1[2];
double*restrictxx int_v_list120=int_v_list12[0];
int_v_list120[17]=t71;
t70=t51*t71;
t72=t70+t62;
int_v_list130[28]=t72;
t62=t8*t72;
t70=t62+t68;
t62=t9*t64;
t68=t44*t27;
t73=t51*t17;
t74=t73+t68;
t68=t14*t74;
t73=t68+t62;
t75=t44*t17;
t76=t51*t21;
t77=t76+t75;
t75=int_v_oo2zeta12*t77;
t76=t75+t73;
t73=t9*t63;
t78=t44*t49;
t79=t51*t27;
t80=t79+t78;
t78=t4*t80;
t79=t78+t73;
t78=t6*t74;
t81=t78+t79;
t78=t4*t81;
t79=t78+t76;
t76=t6*t69;
t78=t76+t79;
t76=t4*t78;
t79=t76+t70;
t70=t44*t28;
t76=t9*t67;
t82=t14*t21;
t83=t82+t76;
t76=int_v_oo2zeta12*t40;
t84=t76+t83;
t83=t4*t19;
t85=t83+t84;
t83=t6*t71;
t84=t83+t85;
double**restrictxx int_v_list22=int_v_list2[2];
double*restrictxx int_v_list220=int_v_list22[0];
int_v_list220[35]=t84;
t83=t51*t84;
t85=t83+t70;
int_v_list230[58]=t85;
t70=t6*t85;
t83=t70+t79;
int_v_list330[98]=t83;
t70=int_v_W1-int_v_p341;
t79=t70*int_v_list004[0];
t86=int_v_p341-int_v_r31;
t87=t86*int_v_list003[0];
t88=t87+t79;
t79=t4*t88;
t87=t70*int_v_list003[0];
t89=t86*int_v_list002[0];
t90=t89+t87;
t87=t6*t90;
t89=t87+t79;
t79=t1*t89;
t87=t70*t7;
t91=t86*t10;
t92=t91+t87;
t87=t14*t92;
t91=t87+t79;
t93=t70*t10;
t94=t86*t22;
t95=t94+t93;
t93=int_v_oo2zeta12*t95;
t94=t93+t91;
t91=t1*t88;
t96=t70*t26;
t97=t86*t7;
t98=t97+t96;
t96=t4*t98;
t97=t96+t91;
t96=t6*t92;
t99=t96+t97;
t96=t4*t99;
t97=t96+t94;
t94=t70*t11;
t96=t86*t67;
t100=t96+t94;
t94=t6*t100;
t96=t94+t97;
t94=t9*t96;
t97=t70*t23;
t101=t86*t19;
t102=t101+t97;
t97=t29*t102;
t101=t97+t94;
t97=t70*t19;
t103=t86*t71;
t104=t103+t97;
int_v_list130[27]=t104;
t97=t8*t104;
t103=t97+t101;
t97=t9*t99;
t101=t70*t27;
t105=t86*t17;
t106=t105+t101;
t101=t14*t106;
t105=t101+t97;
t107=t70*t17;
t108=t86*t21;
t109=t108+t107;
t107=int_v_oo2zeta12*t109;
t108=t107+t105;
t105=t9*t98;
t110=t70*t49;
t111=t86*t27;
t112=t111+t110;
t110=t4*t112;
t111=t110+t105;
t110=t6*t106;
t113=t110+t111;
t110=t4*t113;
t111=t110+t108;
t108=t6*t102;
t110=t108+t111;
t108=t4*t110;
t111=t108+t103;
t103=t70*t28;
t108=t86*t84;
t114=t108+t103;
int_v_list230[57]=t114;
t103=t6*t114;
t108=t103+t111;
int_v_list330[97]=t108;
t103=t44*t53;
t111=t16+t103;
t103=t51*t55;
t115=t103+t111;
t103=t14*t115;
t111=t44*t55;
t116=t20+t111;
t111=t44*int_v_list002[0];
t117=t51*int_v_list001[0];
t118=t117+t111;
t111=t51*t118;
t117=t111+t116;
t111=int_v_oo2zeta12*t117;
t116=t111+t103;
t119=t44*int_v_list005[0];
t120=t51*int_v_list004[0];
t121=t120+t119;
t119=t44*t121;
t120=t25+t119;
t119=t51*t53;
t122=t119+t120;
t119=t4*t122;
t120=t6*t115;
t123=t120+t119;
t119=t4*t123;
t120=t119+t116;
t119=t4*t115;
t124=t6*t117;
t125=t124+t119;
t119=t6*t125;
t124=t119+t120;
t119=t1*t124;
t120=t1*t115;
t126=t13*t7;
t127=int_v_oo2zeta34*t10;
t128=t127+t126;
t126=t44*t63;
t127=t126+t128;
t126=t51*t57;
t129=t126+t127;
t126=t4*t129;
t127=t126+t120;
t126=t13*t10;
t130=int_v_oo2zeta34*t22;
t131=t130+t126;
t126=t44*t57;
t130=t126+t131;
t126=t51*t60;
t132=t126+t130;
t126=t6*t132;
t130=t126+t127;
t126=t29*t130;
t127=t126+t119;
t126=t1*t117;
t133=t4*t132;
t134=t133+t126;
t133=t13*t22;
t135=int_v_oo2zeta34*t38;
t136=t135+t133;
t133=t44*t60;
t135=t133+t136;
t133=t44*t22;
t137=t51*t38;
t138=t137+t133;
int_v_list020[4]=t138;
t133=t51*t138;
t137=t133+t135;
int_v_list030[6]=t137;
t133=t6*t137;
t135=t133+t134;
int_v_list130[26]=t135;
t133=t8*t135;
t134=t133+t127;
t127=t1*t123;
t133=t14*t129;
t139=t133+t127;
t140=int_v_oo2zeta12*t132;
t141=t140+t139;
t139=t1*t122;
t142=t13*t26;
t143=int_v_oo2zeta34*t7;
t144=t143+t142;
t142=t44*t48;
t143=t51*t26;
t145=t143+t142;
t142=t44*t145;
t143=t142+t144;
t142=t51*t63;
t145=t142+t143;
t142=t4*t145;
t143=t142+t139;
t142=t6*t129;
t146=t142+t143;
t142=t4*t146;
t143=t142+t141;
t141=t6*t130;
t142=t141+t143;
t141=t4*t142;
t143=t141+t134;
t134=t1*t125;
t141=t14*t132;
t147=t141+t134;
t148=int_v_oo2zeta12*t137;
t149=t148+t147;
t147=t4*t130;
t150=t147+t149;
t147=t6*t135;
t149=t147+t150;
int_v_list230[56]=t149;
t147=t6*t149;
t150=t147+t143;
int_v_list330[96]=t150;
t143=t44*t88;
t147=t51*t90;
t151=t147+t143;
t143=t14*t151;
t147=t44*t90;
t152=t70*int_v_list002[0];
t153=t86*int_v_list001[0];
t154=t153+t152;
t152=t51*t154;
t153=t152+t147;
t147=int_v_oo2zeta12*t153;
t152=t147+t143;
t155=t70*int_v_list005[0];
t156=t86*int_v_list004[0];
t157=t156+t155;
t155=t44*t157;
t156=t51*t88;
t158=t156+t155;
t155=t4*t158;
t156=t6*t151;
t159=t156+t155;
t155=t4*t159;
t156=t155+t152;
t152=t4*t151;
t155=t6*t153;
t160=t155+t152;
t152=t6*t160;
t155=t152+t156;
t152=t1*t155;
t156=t44*t99;
t161=t51*t100;
t162=t161+t156;
t156=t29*t162;
t161=t156+t152;
t152=t44*t100;
t156=t70*t67;
t163=t1*int_v_list001[0];
t164=t4*t22;
t165=t164+t163;
t164=t6*t38;
t166=t164+t165;
double**restrictxx int_v_list11=int_v_list1[1];
double*restrictxx int_v_list110=int_v_list11[0];
int_v_list110[8]=t166;
t164=t86*t166;
t165=t164+t156;
int_v_list120[15]=t165;
t156=t51*t165;
t164=t156+t152;
int_v_list130[25]=t164;
t152=t8*t164;
t156=t152+t161;
t152=t1*t159;
t161=t44*t98;
t167=t51*t92;
t168=t167+t161;
t161=t14*t168;
t167=t161+t152;
t152=t44*t92;
t169=t51*t95;
t170=t169+t152;
t152=int_v_oo2zeta12*t170;
t169=t152+t167;
t167=t1*t158;
t171=t70*t48;
t48=t86*t26;
t26=t48+t171;
t48=t44*t26;
t171=t51*t98;
t172=t171+t48;
t48=t4*t172;
t171=t48+t167;
t48=t6*t168;
t167=t48+t171;
t48=t4*t167;
t171=t48+t169;
t48=t6*t162;
t169=t48+t171;
t48=t4*t169;
t171=t48+t156;
t48=t44*t96;
t156=t4*int_v_list003[0];
t173=t6*int_v_list002[0];
t174=t173+t156;
t156=t1*t174;
t173=t14*t10;
t175=t173+t156;
t176=int_v_oo2zeta12*t22;
t177=t176+t175;
t175=t4*t11;
t178=t175+t177;
t175=t6*t67;
t177=t175+t178;
t175=t70*t177;
t178=t4*int_v_list002[0];
t179=t6*int_v_list001[0];
t180=t179+t178;
t178=t1*t180;
t179=t14*t22;
t181=t179+t178;
t182=int_v_oo2zeta12*t38;
t183=t182+t181;
t181=t4*t67;
t184=t181+t183;
t181=t6*t166;
t183=t181+t184;
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t183;
t181=t86*t183;
t184=t181+t175;
int_v_list220[33]=t184;
t175=t51*t184;
t181=t175+t48;
int_v_list230[55]=t181;
t48=t6*t181;
t175=t48+t171;
int_v_list330[95]=t175;
t48=t70*t88;
t171=t16+t48;
t16=t86*t90;
t48=t16+t171;
t16=t14*t48;
t171=t70*t90;
t185=t20+t171;
t20=t86*t154;
t171=t20+t185;
t20=int_v_oo2zeta12*t171;
t185=t20+t16;
t186=t70*t157;
t187=t25+t186;
t25=t86*t88;
t186=t25+t187;
t25=t4*t186;
t187=t6*t48;
t188=t187+t25;
t25=t4*t188;
t187=t25+t185;
t25=t4*t48;
t189=t6*t171;
t190=t189+t25;
t25=t6*t190;
t189=t25+t187;
t25=t1*t189;
t187=t1*t48;
t191=t70*t98;
t192=t128+t191;
t128=t86*t92;
t191=t128+t192;
t128=t4*t191;
t192=t128+t187;
t128=t70*t92;
t187=t131+t128;
t128=t86*t95;
t131=t128+t187;
t128=t6*t131;
t187=t128+t192;
t128=t29*t187;
t192=t128+t25;
t128=t1*t171;
t193=t4*t131;
t194=t193+t128;
t193=t70*t95;
t195=t136+t193;
t136=t70*t22;
t193=t86*t38;
t196=t193+t136;
int_v_list020[3]=t196;
t136=t86*t196;
t193=t136+t195;
int_v_list030[4]=t193;
t136=t6*t193;
t195=t136+t194;
int_v_list130[24]=t195;
t136=t8*t195;
t194=t136+t192;
t136=t1*t188;
t192=t14*t191;
t197=t192+t136;
t198=int_v_oo2zeta12*t131;
t199=t198+t197;
t197=t1*t186;
t200=t70*t26;
t201=t144+t200;
t144=t86*t98;
t200=t144+t201;
t144=t4*t200;
t201=t144+t197;
t144=t6*t191;
t197=t144+t201;
t144=t4*t197;
t201=t144+t199;
t144=t6*t187;
t199=t144+t201;
t144=t4*t199;
t201=t144+t194;
t144=t1*t190;
t194=t14*t131;
t202=t194+t144;
t203=int_v_oo2zeta12*t193;
t204=t203+t202;
t202=t4*t187;
t205=t202+t204;
t202=t6*t195;
t204=t202+t205;
int_v_list230[54]=t204;
t202=t6*t204;
t205=t202+t201;
int_v_list330[94]=t205;
t201=t30*t53;
t202=t32*t55;
t206=t202+t201;
t201=t44*t122;
t202=t201+t206;
t201=t51*t115;
t206=t201+t202;
t201=t4*t206;
t202=t30*t55;
t207=t32*t118;
t208=t207+t202;
t202=t44*t115;
t207=t202+t208;
t202=t51*t117;
t208=t202+t207;
t202=t6*t208;
t207=t202+t201;
t201=t29*t207;
t202=t4*t208;
t209=t30*t118;
t210=t44*int_v_list001[0];
t211=t51*int_v_list000[0];
t212=t211+t210;
int_v_list010[1]=t212;
t210=t32*t212;
t211=t210+t209;
t209=t44*t117;
t210=t209+t211;
t209=t44*t118;
t211=t39+t209;
t209=t51*t212;
t213=t209+t211;
int_v_list020[2]=t213;
t209=t51*t213;
t211=t209+t210;
int_v_list030[3]=t211;
t209=t6*t211;
t210=t209+t202;
int_v_list130[23]=t210;
t202=t8*t210;
t209=t202+t201;
t201=t14*t206;
t202=int_v_oo2zeta12*t208;
t214=t202+t201;
t215=t30*t121;
t216=t32*t53;
t217=t216+t215;
t215=t44*int_v_list006[0];
t216=t51*int_v_list005[0];
t218=t216+t215;
t215=t44*t218;
t216=t47+t215;
t215=t51*t121;
t121=t215+t216;
t215=t44*t121;
t121=t215+t217;
t215=t51*t122;
t216=t215+t121;
t121=t4*t216;
t215=t6*t206;
t217=t215+t121;
t121=t4*t217;
t215=t121+t214;
t121=t6*t207;
t218=t121+t215;
t121=t4*t218;
t215=t121+t209;
t121=t14*t208;
t209=int_v_oo2zeta12*t211;
t219=t209+t121;
t220=t4*t207;
t221=t220+t219;
t220=t6*t210;
t222=t220+t221;
int_v_list230[53]=t222;
t220=t6*t222;
t221=t220+t215;
int_v_list330[93]=t221;
t215=t13*t88;
t220=int_v_oo2zeta34*t90;
t223=t220+t215;
t215=t44*t158;
t220=t215+t223;
t215=t51*t151;
t223=t215+t220;
t215=t4*t223;
t220=t13*t90;
t224=int_v_oo2zeta34*t154;
t225=t224+t220;
t220=t44*t151;
t224=t220+t225;
t220=t51*t153;
t225=t220+t224;
t220=t6*t225;
t224=t220+t215;
t215=t29*t224;
t220=t4*t225;
t226=t13*t154;
t227=t70*int_v_list001[0];
t228=t86*int_v_list000[0];
t229=t228+t227;
int_v_list010[0]=t229;
t227=int_v_oo2zeta34*t229;
t228=t227+t226;
t226=t44*t153;
t227=t226+t228;
t226=t44*t154;
t228=t51*t229;
t230=t228+t226;
int_v_list020[1]=t230;
t226=t51*t230;
t228=t226+t227;
int_v_list030[2]=t228;
t226=t6*t228;
t227=t226+t220;
int_v_list130[22]=t227;
t220=t8*t227;
t226=t220+t215;
t215=t14*t223;
t220=int_v_oo2zeta12*t225;
t231=t220+t215;
t232=t13*t157;
t13=int_v_oo2zeta34*t88;
t233=t13+t232;
t13=t70*int_v_list006[0];
t232=t86*int_v_list005[0];
t234=t232+t13;
t13=t44*t234;
t232=t51*t157;
t235=t232+t13;
t13=t44*t235;
t232=t13+t233;
t13=t51*t158;
t233=t13+t232;
t13=t4*t233;
t232=t6*t223;
t235=t232+t13;
t13=t4*t235;
t232=t13+t231;
t13=t6*t224;
t231=t13+t232;
t13=t4*t231;
t232=t13+t226;
t13=t14*t225;
t226=int_v_oo2zeta12*t228;
t236=t226+t13;
t237=t4*t224;
t238=t237+t236;
t236=t6*t227;
t237=t236+t238;
int_v_list230[52]=t237;
t236=t6*t237;
t238=t236+t232;
int_v_list330[92]=t238;
t232=t44*t186;
t236=t51*t48;
t239=t236+t232;
t232=t4*t239;
t236=t44*t48;
t240=t51*t171;
t241=t240+t236;
t236=t6*t241;
t240=t236+t232;
t232=t29*t240;
t236=t4*t241;
t242=t44*t171;
t243=t70*t154;
t244=t39+t243;
t39=t86*t229;
t243=t39+t244;
int_v_list020[0]=t243;
t39=t51*t243;
t244=t39+t242;
int_v_list030[1]=t244;
t39=t6*t244;
t242=t39+t236;
int_v_list130[21]=t242;
t39=t8*t242;
t236=t39+t232;
t39=t14*t239;
t232=int_v_oo2zeta12*t241;
t245=t232+t39;
t246=t70*t234;
t234=t47+t246;
t47=t86*t157;
t246=t47+t234;
t47=t44*t246;
t234=t51*t186;
t247=t234+t47;
t47=t4*t247;
t234=t6*t239;
t248=t234+t47;
t47=t4*t248;
t234=t47+t245;
t47=t6*t240;
t245=t47+t234;
t47=t4*t245;
t234=t47+t236;
t47=t44*t189;
t236=t14*t171;
t249=int_v_oo2zeta12*t243;
t250=t249+t236;
t251=t4*t190;
t252=t251+t250;
t251=t4*t171;
t253=t6*t243;
t254=t253+t251;
int_v_list120[12]=t254;
t251=t6*t254;
t253=t251+t252;
int_v_list220[30]=t253;
t251=t51*t253;
t252=t251+t47;
int_v_list230[51]=t252;
t47=t6*t252;
t251=t47+t234;
int_v_list330[91]=t251;
t47=t30*t88;
t234=t32*t90;
t255=t234+t47;
t47=t70*t186;
t234=t47+t255;
t47=t86*t48;
t255=t47+t234;
t47=t4*t255;
t234=t30*t90;
t256=t32*t154;
t257=t256+t234;
t234=t70*t48;
t256=t234+t257;
t234=t86*t171;
t257=t234+t256;
t234=t6*t257;
t256=t234+t47;
t47=t29*t256;
t234=t4*t257;
t258=t30*t154;
t259=t32*t229;
t260=t259+t258;
t258=t70*t171;
t259=t258+t260;
t258=t86*t243;
t260=t258+t259;
int_v_list030[0]=t260;
t258=t6*t260;
t259=t258+t234;
int_v_list130[20]=t259;
t234=t8*t259;
t258=t234+t47;
t47=t14*t255;
t234=int_v_oo2zeta12*t257;
t261=t234+t47;
t262=t30*t157;
t30=t32*t88;
t32=t30+t262;
t30=t70*t246;
t157=t30+t32;
t30=t86*t186;
t32=t30+t157;
t30=t4*t32;
t157=t6*t255;
t262=t157+t30;
t30=t4*t262;
t157=t30+t261;
t30=t6*t256;
t263=t30+t157;
t30=t4*t263;
t157=t30+t258;
t30=t14*t257;
t258=int_v_oo2zeta12*t260;
t264=t258+t30;
t265=t4*t256;
t266=t265+t264;
t265=t6*t259;
t267=t265+t266;
int_v_list230[50]=t267;
t265=t6*t267;
t266=t265+t157;
int_v_list330[90]=t266;
t157=int_v_W2-int_v_p122;
t265=t157*t43;
t268=int_v_p122-int_v_r12;
t269=t268*t46;
t270=t269+t265;
int_v_list330[89]=t270;
t265=t1*t28;
t269=t157*t78;
t271=t269+t265;
t269=t268*t85;
t272=t269+t271;
int_v_list330[88]=t272;
t269=t157*t110;
t271=t268*t114;
t273=t271+t269;
int_v_list330[87]=t273;
t269=t157*t142;
t271=t59+t269;
t59=t268*t149;
t269=t59+t271;
int_v_list330[86]=t269;
t59=t1*t96;
t271=t157*t169;
t274=t271+t59;
t59=t268*t181;
t271=t59+t274;
int_v_list330[85]=t271;
t59=t157*t199;
t274=t268*t204;
t275=t274+t59;
int_v_list330[84]=t275;
t59=t24*t124;
t274=t157*t218;
t276=t274+t59;
t59=t268*t222;
t274=t59+t276;
int_v_list330[83]=t274;
t59=t9*t155;
t276=t157*t231;
t277=t276+t59;
t276=t268*t237;
t278=t276+t277;
int_v_list330[82]=t278;
t276=t157*t245;
t277=t25+t276;
t25=t268*t252;
t276=t25+t277;
int_v_list330[81]=t276;
t25=t157*t263;
t277=t268*t267;
t279=t277+t25;
int_v_list330[80]=t279;
t25=int_v_W1-int_v_p121;
t277=t43*t25;
t43=int_v_p121-int_v_r11;
t280=t43*t46;
t46=t280+t277;
int_v_list330[79]=t46;
t277=t25*t78;
t78=t43*t85;
t85=t78+t277;
int_v_list330[78]=t85;
t78=t25*t110;
t110=t265+t78;
t78=t43*t114;
t114=t78+t110;
int_v_list330[77]=t114;
t78=t25*t142;
t110=t43*t149;
t142=t110+t78;
int_v_list330[76]=t142;
t78=t25*t169;
t110=t1*t65;
t149=t110+t78;
t78=t43*t181;
t110=t78+t149;
int_v_list330[75]=t110;
t78=t25*t199;
t149=t94+t78;
t78=t43*t204;
t94=t78+t149;
int_v_list330[74]=t94;
t78=t25*t218;
t149=t43*t222;
t169=t149+t78;
int_v_list330[73]=t169;
t78=t25*t231;
t149=t119+t78;
t78=t43*t237;
t119=t78+t149;
int_v_list330[72]=t119;
t78=t25*t245;
t149=t59+t78;
t59=t43*t252;
t78=t59+t149;
int_v_list330[71]=t78;
t59=t24*t189;
t149=t25*t263;
t181=t149+t59;
t59=t43*t267;
t149=t59+t181;
int_v_list330[70]=t149;
t59=t14*t31;
t181=int_v_oo2zeta12*t18;
t199=t181+t59;
t59=t157*t42;
t181=t268*t31;
t204=t181+t59;
t59=t157*t204;
t181=t59+t199;
t59=t157*t31;
t204=t268*t18;
t218=t204+t59;
int_v_list230[49]=t218;
t59=t268*t218;
t204=t59+t181;
int_v_list330[69]=t204;
t59=t157*t23;
t181=t268*t19;
t218=t181+t59;
t59=t1*t218;
t181=t14*t69;
t222=t181+t59;
t59=int_v_oo2zeta12*t72;
t231=t59+t222;
t222=t1*t23;
t237=t157*t81;
t245=t237+t222;
t237=t268*t69;
t252=t237+t245;
t237=t157*t252;
t245=t237+t231;
t231=t1*t19;
t237=t157*t69;
t252=t237+t231;
t237=t268*t72;
t263=t237+t252;
int_v_list230[48]=t263;
t237=t268*t263;
t252=t237+t245;
int_v_list330[68]=t252;
t237=t14*t102;
t245=int_v_oo2zeta12*t104;
t263=t245+t237;
t265=t157*t113;
t267=t268*t102;
t277=t267+t265;
t265=t157*t277;
t267=t265+t263;
t263=t157*t102;
t265=t268*t104;
t277=t265+t263;
int_v_list230[47]=t277;
t263=t268*t277;
t265=t263+t267;
int_v_list330[67]=t265;
t263=t1*t11;
t267=t157*t64;
t277=t267+t263;
t267=t268*t66;
t280=t267+t277;
t267=t9*t280;
t277=t14*t130;
t281=t277+t267;
t267=int_v_oo2zeta12*t135;
t282=t267+t281;
t281=t157*t146;
t283=t62+t281;
t62=t268*t130;
t281=t62+t283;
t62=t157*t281;
t281=t62+t282;
t62=t157*t130;
t282=t9*t66;
t283=t282+t62;
t62=t268*t135;
t282=t62+t283;
int_v_list230[46]=t282;
t62=t268*t282;
t282=t62+t281;
int_v_list330[66]=t282;
t62=t157*t99;
t281=t268*t100;
t283=t281+t62;
t62=t1*t283;
t281=t14*t162;
t284=t281+t62;
t62=int_v_oo2zeta12*t164;
t285=t62+t284;
t284=t1*t99;
t286=t157*t167;
t287=t286+t284;
t284=t268*t162;
t286=t284+t287;
t284=t157*t286;
t286=t284+t285;
t284=t1*t100;
t285=t157*t162;
t287=t285+t284;
t284=t268*t164;
t164=t284+t287;
int_v_list230[45]=t164;
t284=t268*t164;
t164=t284+t286;
int_v_list330[65]=t164;
t284=t14*t187;
t285=int_v_oo2zeta12*t195;
t286=t285+t284;
t287=t157*t197;
t288=t268*t187;
t289=t288+t287;
t287=t157*t289;
t288=t287+t286;
t286=t157*t187;
t287=t268*t195;
t289=t287+t286;
int_v_list230[44]=t289;
t286=t268*t289;
t287=t286+t288;
int_v_list330[64]=t287;
t286=t9*t54;
t288=t157*t123;
t289=t288+t286;
t286=t268*t125;
t288=t286+t289;
t286=t24*t288;
t289=t14*t207;
t290=t289+t286;
t286=int_v_oo2zeta12*t210;
t291=t286+t290;
t290=t24*t123;
t292=t157*t217;
t293=t292+t290;
t290=t268*t207;
t292=t290+t293;
t290=t157*t292;
t292=t290+t291;
t290=t24*t125;
t291=t157*t207;
t293=t291+t290;
t290=t268*t210;
t291=t290+t293;
int_v_list230[43]=t291;
t290=t268*t291;
t291=t290+t292;
int_v_list330[63]=t291;
t290=t157*t159;
t292=t79+t290;
t79=t268*t160;
t290=t79+t292;
t79=t9*t290;
t292=t14*t224;
t293=t292+t79;
t79=int_v_oo2zeta12*t227;
t294=t79+t293;
t293=t9*t159;
t295=t157*t235;
t296=t295+t293;
t295=t268*t224;
t297=t295+t296;
t295=t157*t297;
t296=t295+t294;
t294=t9*t160;
t295=t157*t224;
t297=t295+t294;
t294=t268*t227;
t295=t294+t297;
int_v_list230[42]=t295;
t294=t268*t295;
t295=t294+t296;
int_v_list330[62]=t295;
t294=t157*t188;
t296=t268*t190;
t297=t296+t294;
t294=t1*t297;
t296=t14*t240;
t298=t296+t294;
t294=int_v_oo2zeta12*t242;
t299=t294+t298;
t298=t157*t248;
t300=t136+t298;
t136=t268*t240;
t298=t136+t300;
t136=t157*t298;
t298=t136+t299;
t136=t157*t240;
t299=t144+t136;
t136=t268*t242;
t144=t136+t299;
int_v_list230[41]=t144;
t136=t268*t144;
t144=t136+t298;
int_v_list330[61]=t144;
t136=t14*t256;
t242=int_v_oo2zeta12*t259;
t298=t242+t136;
t299=t157*t262;
t300=t268*t256;
t301=t300+t299;
t299=t157*t301;
t300=t299+t298;
t298=t157*t256;
t299=t268*t259;
t301=t299+t298;
int_v_list230[40]=t301;
t298=t268*t301;
t299=t298+t300;
int_v_list330[60]=t299;
t298=t25*t42;
t42=t43*t31;
t300=t42+t298;
t42=t157*t300;
t298=t25*t31;
t31=t43*t18;
t18=t31+t298;
int_v_list230[39]=t18;
t31=t268*t18;
t298=t31+t42;
int_v_list330[59]=t298;
t31=t25*t23;
t23=t43*t19;
t42=t23+t31;
t23=t1*t42;
t31=t25*t81;
t81=t43*t69;
t301=t81+t31;
t31=t157*t301;
t81=t31+t23;
t31=t25*t69;
t69=t43*t72;
t72=t69+t31;
int_v_list230[38]=t72;
t31=t268*t72;
t69=t31+t81;
int_v_list330[58]=t69;
t31=t25*t113;
t81=t222+t31;
t31=t43*t102;
t113=t31+t81;
t31=t157*t113;
t81=t25*t102;
t102=t231+t81;
t81=t43*t104;
t104=t81+t102;
int_v_list230[37]=t104;
t81=t268*t104;
t102=t81+t31;
int_v_list330[57]=t102;
t31=t25*t64;
t81=t43*t66;
t222=t81+t31;
t31=t9*t222;
t81=t25*t146;
t146=t43*t130;
t231=t146+t81;
t81=t157*t231;
t146=t81+t31;
t31=t25*t130;
t81=t43*t135;
t130=t81+t31;
int_v_list230[36]=t130;
t31=t268*t130;
t81=t31+t146;
int_v_list330[56]=t81;
t31=t25*t99;
t99=t263+t31;
t31=t43*t100;
t135=t31+t99;
t31=t1*t135;
t99=t25*t167;
t146=t1*t64;
t64=t146+t99;
t99=t43*t162;
t146=t99+t64;
t64=t157*t146;
t99=t64+t31;
t31=t44*t135;
t64=t25*t100;
t162=t1*t67;
t167=t162+t64;
t64=t43*t165;
t263=t64+t167;
int_v_list220[21]=t263;
t64=t51*t263;
t167=t64+t31;
int_v_list230[35]=t167;
t31=t268*t167;
t64=t31+t99;
int_v_list330[55]=t64;
t31=t25*t197;
t99=t97+t31;
t31=t43*t187;
t97=t31+t99;
t31=t157*t97;
t99=t25*t187;
t187=t9*t100;
t197=t187+t99;
t99=t43*t195;
t187=t99+t197;
int_v_list230[34]=t187;
t99=t268*t187;
t195=t99+t31;
int_v_list330[54]=t195;
t31=t25*t123;
t99=t43*t125;
t123=t99+t31;
t31=t24*t123;
t99=t25*t217;
t197=t43*t207;
t217=t197+t99;
t99=t157*t217;
t197=t99+t31;
t31=t25*t207;
t99=t43*t210;
t207=t99+t31;
int_v_list230[33]=t207;
t31=t268*t207;
t99=t31+t197;
int_v_list330[53]=t99;
t31=t25*t159;
t159=t45+t31;
t31=t43*t160;
t45=t31+t159;
t31=t9*t45;
t159=t25*t235;
t197=t127+t159;
t127=t43*t224;
t159=t127+t197;
t127=t157*t159;
t197=t127+t31;
t127=t25*t224;
t210=t134+t127;
t127=t43*t227;
t134=t127+t210;
int_v_list230[32]=t134;
t127=t268*t134;
t210=t127+t197;
int_v_list330[52]=t210;
t127=t9*t89;
t197=t25*t188;
t224=t197+t127;
t127=t43*t190;
t197=t127+t224;
t127=t1*t197;
t224=t25*t248;
t227=t293+t224;
t224=t43*t240;
t235=t224+t227;
t224=t157*t235;
t227=t224+t127;
t127=t44*t197;
t224=t4*t90;
t240=t6*t154;
t248=t240+t224;
t224=t9*t248;
t240=t25*t190;
t293=t240+t224;
t224=t43*t254;
t240=t224+t293;
int_v_list220[18]=t240;
t224=t51*t240;
t293=t224+t127;
int_v_list230[31]=t293;
t127=t268*t293;
t224=t127+t227;
int_v_list330[51]=t224;
t127=t24*t188;
t188=t25*t262;
t227=t188+t127;
t127=t43*t256;
t188=t127+t227;
t127=t157*t188;
t227=t24*t190;
t262=t25*t256;
t256=t262+t227;
t227=t43*t259;
t259=t227+t256;
int_v_list230[30]=t259;
t227=t268*t259;
t256=t227+t127;
int_v_list330[50]=t256;
t127=t25*t300;
t227=t199+t127;
t127=t43*t18;
t18=t127+t227;
int_v_list330[49]=t18;
t127=t59+t181;
t59=t25*t301;
t181=t59+t127;
t59=t43*t72;
t72=t59+t181;
int_v_list330[48]=t72;
t59=t237+t23;
t23=t245+t59;
t59=t25*t113;
t113=t59+t23;
t23=t43*t104;
t59=t23+t113;
int_v_list330[47]=t59;
t23=t267+t277;
t104=t25*t231;
t113=t104+t23;
t23=t43*t130;
t104=t23+t113;
int_v_list330[46]=t104;
t23=t1*t222;
t113=t281+t23;
t23=t62+t113;
t62=t25*t146;
t113=t62+t23;
t23=t43*t167;
t62=t23+t113;
int_v_list330[45]=t62;
t23=t9*t135;
t113=t284+t23;
t23=t285+t113;
t113=t25*t97;
t97=t113+t23;
t23=t43*t187;
t113=t23+t97;
int_v_list330[44]=t113;
t23=t286+t289;
t97=t25*t217;
t127=t97+t23;
t23=t43*t207;
t97=t23+t127;
int_v_list330[43]=t97;
t23=t1*t123;
t127=t292+t23;
t23=t79+t127;
t79=t25*t159;
t127=t79+t23;
t23=t43*t134;
t79=t23+t127;
int_v_list330[42]=t79;
t23=t296+t31;
t31=t294+t23;
t23=t25*t235;
t127=t23+t31;
t23=t43*t293;
t31=t23+t127;
int_v_list330[41]=t31;
t23=t24*t197;
t127=t136+t23;
t23=t242+t127;
t127=t25*t188;
t130=t127+t23;
t23=t43*t259;
t127=t23+t130;
int_v_list330[40]=t127;
t23=t157*t34;
t130=t268*t35;
t134=t130+t23;
t23=t29*t134;
t130=t157*t35;
t136=t268*t37;
t146=t136+t130;
int_v_list130[19]=t146;
t130=t8*t146;
t136=t130+t23;
t23=t33+t36;
t33=t157*t5;
t36=t268*t34;
t130=t36+t33;
t33=t157*t130;
t36=t33+t23;
t33=t268*t134;
t130=t33+t36;
t33=t157*t130;
t36=t33+t136;
t33=t3+t41;
t3=t157*t134;
t41=t3+t33;
t3=t268*t146;
t130=t3+t41;
int_v_list230[29]=t130;
t3=t268*t130;
t41=t3+t36;
int_v_list330[39]=t41;
t3=t12+t15;
t12=t157*t27;
t15=t268*t17;
t36=t15+t12;
t12=t157*t36;
t15=t12+t3;
t12=t157*t17;
t130=t268*t21;
t134=t130+t12;
t12=t268*t134;
t130=t12+t15;
t12=t24*t130;
t15=t29*t36;
t136=t8*t134;
t146=t136+t15;
t15=t14*t27;
t136=int_v_oo2zeta12*t17;
t159=t136+t15;
t15=t157*t49;
t49=t268*t27;
t136=t49+t15;
t15=t157*t136;
t49=t15+t159;
t15=t268*t36;
t36=t15+t49;
t15=t157*t36;
t36=t15+t146;
t15=t268*t130;
t49=t15+t36;
t15=t44*t49;
t36=t15+t12;
t12=t29*t134;
t15=t157*t21;
t136=t268*t40;
t146=t136+t15;
int_v_list120[11]=t146;
t15=t8*t146;
t136=t15+t12;
t12=t157*t130;
t15=t12+t136;
t12=t76+t82;
t76=t157*t134;
t82=t76+t12;
t76=t268*t146;
t136=t76+t82;
int_v_list220[17]=t136;
t76=t268*t136;
t82=t76+t15;
double**restrictxx int_v_list32=int_v_list3[2];
double*restrictxx int_v_list320=int_v_list32[0];
int_v_list320[23]=t82;
t15=t51*t82;
t76=t15+t36;
int_v_list330[38]=t76;
t15=t70*t49;
t36=t86*t82;
t49=t36+t15;
int_v_list330[37]=t49;
t15=t157*t7;
t36=t268*t10;
t82=t36+t15;
t15=t1*t82;
t36=t52+t15;
t15=t58+t36;
t36=t157*t63;
t146=t1*t7;
t159=t146+t36;
t36=t268*t57;
t167=t36+t159;
t36=t157*t167;
t159=t36+t15;
t15=t157*t57;
t36=t1*t10;
t181=t36+t15;
t15=t268*t60;
t187=t15+t181;
t15=t268*t187;
t181=t15+t159;
t15=t9*t181;
t159=t157*t129;
t188=t9*t57;
t199=t188+t159;
t159=t268*t132;
t188=t159+t199;
t159=t29*t188;
t199=t159+t15;
t15=t157*t132;
t159=t9*t60;
t207=t159+t15;
t15=t268*t137;
t159=t15+t207;
int_v_list130[16]=t159;
t15=t8*t159;
t207=t15+t199;
t15=t9*t167;
t167=t133+t15;
t15=t140+t167;
t167=t157*t145;
t199=t73+t167;
t73=t268*t129;
t167=t73+t199;
t73=t157*t167;
t167=t73+t15;
t15=t268*t188;
t73=t15+t167;
t15=t157*t73;
t73=t15+t207;
t15=t9*t187;
t167=t141+t15;
t15=t148+t167;
t167=t157*t188;
t188=t167+t15;
t15=t268*t159;
t159=t15+t188;
int_v_list230[26]=t159;
t15=t268*t159;
t159=t15+t73;
int_v_list330[36]=t159;
t15=t93+t87;
t73=t157*t98;
t167=t268*t92;
t188=t167+t73;
t73=t157*t188;
t167=t73+t15;
t15=t157*t92;
t73=t268*t95;
t199=t73+t15;
t15=t268*t199;
t73=t15+t167;
t15=t24*t73;
t167=t29*t188;
t207=t8*t199;
t217=t207+t167;
t167=t14*t98;
t207=int_v_oo2zeta12*t92;
t227=t207+t167;
t167=t157*t26;
t26=t268*t98;
t207=t26+t167;
t26=t157*t207;
t167=t26+t227;
t26=t268*t188;
t188=t26+t167;
t26=t157*t188;
t167=t26+t217;
t26=t268*t73;
t188=t26+t167;
t26=t44*t188;
t167=t26+t15;
t15=t29*t199;
t26=t157*t95;
t188=t268*t196;
t207=t188+t26;
int_v_list120[9]=t207;
t26=t8*t207;
t188=t26+t15;
t15=t157*t73;
t26=t15+t188;
t15=t176+t173;
t173=t157*t82;
t82=t173+t15;
t173=t157*t10;
t176=t268*t22;
t188=t176+t173;
t173=t268*t188;
t176=t173+t82;
t82=t70*t176;
t173=t182+t179;
t179=t157*t188;
t182=t179+t173;
t179=t157*t22;
t207=t268*t38;
t217=t207+t179;
int_v_list110[5]=t217;
t179=t268*t217;
t207=t179+t182;
int_v_list210[8]=t207;
t179=t86*t207;
t182=t179+t82;
int_v_list220[15]=t182;
t82=t268*t182;
t179=t82+t26;
int_v_list320[21]=t179;
t26=t51*t179;
t82=t26+t167;
int_v_list330[35]=t82;
t26=t157*t191;
t167=t268*t131;
t179=t167+t26;
t26=t29*t179;
t167=t157*t131;
t227=t268*t193;
t231=t227+t167;
int_v_list130[14]=t231;
t167=t8*t231;
t227=t167+t26;
t26=t198+t192;
t167=t157*t200;
t235=t268*t191;
t237=t235+t167;
t167=t157*t237;
t235=t167+t26;
t26=t268*t179;
t167=t26+t235;
t26=t157*t167;
t167=t26+t227;
t26=t203+t194;
t227=t157*t179;
t179=t227+t26;
t26=t268*t231;
t227=t26+t179;
int_v_list230[24]=t227;
t26=t268*t227;
t179=t26+t167;
int_v_list330[34]=t179;
t26=t157*t53;
t167=t2+t26;
t26=t268*t55;
t227=t26+t167;
t26=t9*t227;
t167=t103+t26;
t26=t111+t167;
t103=t9*t53;
t111=t157*t122;
t167=t111+t103;
t103=t268*t115;
t111=t103+t167;
t103=t157*t111;
t167=t103+t26;
t26=t9*t55;
t103=t157*t115;
t231=t103+t26;
t26=t268*t117;
t103=t26+t231;
t26=t268*t103;
t231=t26+t167;
t26=t24*t231;
t167=t24*t115;
t235=t157*t206;
t237=t235+t167;
t167=t268*t208;
t235=t167+t237;
t167=t29*t235;
t237=t167+t26;
t26=t24*t117;
t167=t157*t208;
t242=t167+t26;
t26=t268*t211;
t167=t26+t242;
int_v_list130[13]=t167;
t26=t8*t167;
t242=t26+t237;
t26=t24*t111;
t111=t201+t26;
t26=t202+t111;
t111=t24*t122;
t201=t157*t216;
t202=t201+t111;
t111=t268*t206;
t201=t111+t202;
t111=t157*t201;
t201=t111+t26;
t26=t268*t235;
t111=t26+t201;
t26=t157*t111;
t111=t26+t242;
t26=t24*t103;
t201=t121+t26;
t26=t209+t201;
t121=t157*t235;
t201=t121+t26;
t26=t268*t167;
t121=t26+t201;
int_v_list230[23]=t121;
t26=t268*t121;
t121=t26+t111;
int_v_list330[33]=t121;
t26=t157*t88;
t111=t268*t90;
t167=t111+t26;
t26=t1*t167;
t111=t143+t26;
t26=t147+t111;
t111=t157*t158;
t201=t91+t111;
t91=t268*t151;
t111=t91+t201;
t91=t157*t111;
t201=t91+t26;
t26=t157*t151;
t91=t1*t90;
t202=t91+t26;
t26=t268*t153;
t91=t26+t202;
t26=t268*t91;
t202=t26+t201;
t26=t9*t202;
t201=t9*t151;
t209=t157*t223;
t235=t209+t201;
t201=t268*t225;
t209=t201+t235;
t201=t29*t209;
t235=t201+t26;
t26=t9*t153;
t201=t157*t225;
t237=t201+t26;
t26=t268*t228;
t201=t26+t237;
int_v_list130[12]=t201;
t26=t8*t201;
t237=t26+t235;
t26=t9*t111;
t111=t215+t26;
t26=t220+t111;
t111=t9*t158;
t235=t157*t233;
t242=t235+t111;
t235=t268*t223;
t245=t235+t242;
t235=t157*t245;
t242=t235+t26;
t26=t268*t209;
t235=t26+t242;
t26=t157*t235;
t235=t26+t237;
t26=t9*t91;
t237=t13+t26;
t26=t226+t237;
t237=t157*t209;
t209=t237+t26;
t26=t268*t201;
t201=t26+t209;
int_v_list230[22]=t201;
t26=t268*t201;
t201=t26+t235;
int_v_list330[32]=t201;
t26=t157*t186;
t209=t268*t48;
t235=t209+t26;
t26=t157*t235;
t209=t185+t26;
t26=t157*t48;
t185=t268*t171;
t237=t185+t26;
t26=t268*t237;
t185=t26+t209;
t26=t24*t185;
t209=t29*t235;
t242=t8*t237;
t245=t242+t209;
t209=t157*t246;
t242=t268*t186;
t246=t242+t209;
t209=t157*t246;
t242=t14*t186;
t246=int_v_oo2zeta12*t48;
t259=t246+t242;
t242=t259+t209;
t209=t268*t235;
t235=t209+t242;
t209=t157*t235;
t235=t209+t245;
t209=t268*t185;
t242=t209+t235;
t209=t44*t242;
t235=t209+t26;
t26=t29*t237;
t209=t157*t171;
t242=t268*t243;
t245=t242+t209;
int_v_list120[6]=t245;
t209=t8*t245;
t242=t209+t26;
t26=t157*t185;
t209=t26+t242;
t26=t157*t237;
t242=t250+t26;
t26=t268*t245;
t245=t26+t242;
int_v_list220[12]=t245;
t26=t268*t245;
t242=t26+t209;
int_v_list320[18]=t242;
t26=t51*t242;
t209=t26+t235;
int_v_list330[31]=t209;
t26=t157*t255;
t235=t268*t257;
t242=t235+t26;
t26=t29*t242;
t235=t157*t257;
t246=t268*t260;
t250=t246+t235;
int_v_list130[10]=t250;
t235=t8*t250;
t246=t235+t26;
t26=t157*t32;
t235=t268*t255;
t259=t235+t26;
t26=t157*t259;
t235=t261+t26;
t26=t268*t242;
t259=t26+t235;
t26=t157*t259;
t235=t26+t246;
t26=t157*t242;
t242=t264+t26;
t26=t268*t250;
t246=t26+t242;
int_v_list230[20]=t246;
t26=t268*t246;
t242=t26+t235;
int_v_list330[30]=t242;
t26=t25*t34;
t235=t43*t35;
t246=t235+t26;
t26=t14*t246;
t235=t25*t35;
t35=t43*t37;
t37=t35+t235;
int_v_list130[9]=t37;
t35=int_v_oo2zeta12*t37;
t235=t35+t26;
t26=t25*t5;
t5=t43*t34;
t34=t5+t26;
t5=t157*t34;
t26=t268*t246;
t35=t26+t5;
t5=t157*t35;
t26=t5+t235;
t5=t157*t246;
t35=t268*t37;
t235=t35+t5;
int_v_list230[19]=t235;
t5=t268*t235;
t35=t5+t26;
int_v_list330[29]=t35;
t5=t25*t74;
t26=t43*t77;
t235=t26+t5;
t5=t14*t235;
t26=t25*t27;
t250=t43*t17;
t259=t250+t26;
t26=t157*t259;
t250=t25*t17;
t261=t43*t21;
t262=t261+t250;
t250=t268*t262;
t261=t250+t26;
t26=t1*t261;
t250=t26+t5;
t5=t25*t77;
t26=t44*t21;
t264=t51*t40;
t267=t264+t26;
int_v_list030[8]=t267;
t26=t43*t267;
t264=t26+t5;
int_v_list130[8]=t264;
t5=int_v_oo2zeta12*t264;
t26=t5+t250;
t5=t25*t80;
t80=t43*t74;
t74=t80+t5;
t5=t157*t74;
t80=t1*t259;
t250=t80+t5;
t5=t268*t235;
t277=t5+t250;
t5=t157*t277;
t250=t5+t26;
t5=t157*t235;
t26=t1*t262;
t277=t26+t5;
t5=t268*t264;
t26=t5+t277;
int_v_list230[18]=t26;
t5=t268*t26;
t26=t5+t250;
int_v_list330[28]=t26;
t5=t25*t106;
t250=t1*t17;
t17=t250+t5;
t5=t43*t109;
t250=t5+t17;
t5=t14*t250;
t17=t25*t109;
t277=t1*t21;
t281=t277+t17;
t17=t70*t21;
t284=t86*t40;
t285=t284+t17;
int_v_list030[7]=t285;
t17=t43*t285;
t284=t17+t281;
int_v_list130[7]=t284;
t17=int_v_oo2zeta12*t284;
t281=t17+t5;
t5=t25*t112;
t17=t1*t27;
t27=t17+t5;
t5=t43*t106;
t17=t5+t27;
t5=t157*t17;
t27=t268*t250;
t106=t27+t5;
t5=t157*t106;
t27=t5+t281;
t5=t157*t250;
t106=t268*t284;
t112=t106+t5;
int_v_list230[17]=t112;
t5=t268*t112;
t106=t5+t27;
int_v_list330[27]=t106;
t5=t25*t63;
t27=t43*t57;
t112=t27+t5;
t5=t157*t112;
t27=t25*t7;
t7=t43*t10;
t281=t7+t27;
t7=t1*t281;
t27=t7+t5;
t5=t25*t57;
t57=t43*t60;
t286=t57+t5;
t5=t268*t286;
t57=t5+t27;
t5=t9*t57;
t27=t25*t129;
t289=t43*t132;
t292=t289+t27;
t27=t14*t292;
t289=t27+t5;
t5=t25*t132;
t27=t43*t137;
t132=t27+t5;
int_v_list130[6]=t132;
t5=int_v_oo2zeta12*t132;
t27=t5+t289;
t5=t9*t112;
t137=t25*t145;
t145=t43*t129;
t129=t145+t137;
t137=t157*t129;
t145=t137+t5;
t5=t268*t292;
t137=t5+t145;
t5=t157*t137;
t137=t5+t27;
t5=t9*t286;
t27=t157*t292;
t145=t27+t5;
t5=t268*t132;
t27=t5+t145;
int_v_list230[16]=t27;
t5=t268*t27;
t27=t5+t137;
int_v_list330[26]=t27;
t5=t25*t98;
t98=t146+t5;
t5=t43*t92;
t137=t5+t98;
t5=t157*t137;
t98=t25*t92;
t145=t36+t98;
t36=t43*t95;
t98=t36+t145;
t36=t268*t98;
t145=t36+t5;
t5=t1*t145;
t36=t44*t137;
t146=t51*t98;
t289=t146+t36;
t36=t14*t289;
t146=t36+t5;
t5=t44*t98;
t36=t25*t95;
t293=t1*t22;
t294=t293+t36;
t36=t43*t196;
t296=t36+t294;
int_v_list120[3]=t296;
t36=t51*t296;
t294=t36+t5;
int_v_list130[5]=t294;
t5=int_v_oo2zeta12*t294;
t36=t5+t146;
t5=t1*t137;
t146=t25*t172;
t172=t1*t63;
t63=t172+t146;
t146=t43*t168;
t168=t146+t63;
t63=t157*t168;
t146=t63+t5;
t5=t268*t289;
t63=t5+t146;
t5=t157*t63;
t63=t5+t36;
t5=t1*t98;
t36=t157*t289;
t146=t36+t5;
t5=t268*t294;
t36=t5+t146;
int_v_list230[15]=t36;
t5=t268*t36;
t36=t5+t63;
int_v_list330[25]=t36;
t5=t25*t191;
t63=t9*t92;
t92=t63+t5;
t5=t43*t131;
t63=t5+t92;
t5=t14*t63;
t92=t25*t131;
t131=t9*t95;
t146=t131+t92;
t92=t43*t193;
t131=t92+t146;
int_v_list130[4]=t131;
t92=int_v_oo2zeta12*t131;
t146=t92+t5;
t5=t25*t200;
t92=t105+t5;
t5=t43*t191;
t105=t5+t92;
t5=t157*t105;
t92=t268*t63;
t172=t92+t5;
t5=t157*t172;
t92=t5+t146;
t5=t157*t63;
t146=t268*t131;
t172=t146+t5;
int_v_list230[14]=t172;
t5=t268*t172;
t146=t5+t92;
int_v_list330[24]=t146;
t5=t25*t53;
t53=t43*t55;
t92=t53+t5;
t5=t9*t92;
t53=t25*t122;
t122=t43*t115;
t172=t122+t53;
t53=t157*t172;
t122=t53+t5;
t5=t25*t115;
t53=t43*t117;
t115=t53+t5;
t5=t268*t115;
t53=t5+t122;
t5=t24*t53;
t122=t25*t206;
t191=t43*t208;
t193=t191+t122;
t122=t14*t193;
t191=t122+t5;
t5=t25*t208;
t122=t43*t211;
t200=t122+t5;
int_v_list130[3]=t200;
t5=int_v_oo2zeta12*t200;
t122=t5+t191;
t5=t24*t172;
t191=t25*t216;
t208=t43*t206;
t206=t208+t191;
t191=t157*t206;
t208=t191+t5;
t5=t268*t193;
t191=t5+t208;
t5=t157*t191;
t191=t5+t122;
t5=t24*t115;
t122=t157*t193;
t208=t122+t5;
t5=t268*t200;
t122=t5+t208;
int_v_list230[13]=t122;
t5=t268*t122;
t122=t5+t191;
int_v_list330[23]=t122;
t5=t25*t88;
t191=t2+t5;
t2=t43*t90;
t5=t2+t191;
t2=t1*t5;
t191=t25*t158;
t158=t56+t191;
t56=t43*t151;
t151=t56+t158;
t56=t157*t151;
t158=t56+t2;
t2=t44*t5;
t56=t25*t90;
t191=t61+t56;
t56=t43*t154;
t208=t56+t191;
t56=t51*t208;
t191=t56+t2;
t2=t268*t191;
t56=t2+t158;
t2=t9*t56;
t158=t25*t223;
t211=t120+t158;
t120=t43*t225;
t158=t120+t211;
t120=t14*t158;
t211=t120+t2;
t2=t25*t225;
t120=t126+t2;
t2=t43*t228;
t126=t2+t120;
int_v_list130[2]=t126;
t2=int_v_oo2zeta12*t126;
t120=t2+t211;
t2=t9*t151;
t211=t25*t233;
t216=t139+t211;
t139=t43*t223;
t211=t139+t216;
t139=t157*t211;
t216=t139+t2;
t139=t268*t158;
t223=t139+t216;
t139=t157*t223;
t216=t139+t120;
t120=t9*t191;
t139=t157*t158;
t223=t139+t120;
t120=t268*t126;
t139=t120+t223;
int_v_list230[12]=t139;
t120=t268*t139;
t139=t120+t216;
int_v_list330[22]=t139;
t120=t9*t88;
t88=t25*t186;
t216=t88+t120;
t88=t43*t48;
t120=t88+t216;
t88=t157*t120;
t216=t9*t90;
t223=t25*t48;
t225=t223+t216;
t216=t43*t171;
t223=t216+t225;
t216=t268*t223;
t225=t216+t88;
t88=t1*t225;
t216=t44*t120;
t228=t51*t223;
t233=t228+t216;
t216=t14*t233;
t228=t216+t88;
t88=t44*t223;
t216=t9*t154;
t300=t25*t171;
t301=t300+t216;
t216=t43*t243;
t243=t216+t301;
int_v_list120[0]=t243;
t216=t51*t243;
t300=t216+t88;
int_v_list130[1]=t300;
t88=int_v_oo2zeta12*t300;
t216=t88+t228;
t88=t1*t120;
t228=t25*t247;
t247=t111+t228;
t111=t43*t239;
t228=t111+t247;
t111=t157*t228;
t239=t111+t88;
t88=t268*t233;
t111=t88+t239;
t88=t157*t111;
t111=t88+t216;
t88=t1*t223;
t216=t157*t233;
t239=t216+t88;
t88=t268*t300;
t216=t88+t239;
int_v_list230[11]=t216;
t88=t268*t216;
t216=t88+t111;
int_v_list330[21]=t216;
t88=t24*t48;
t48=t25*t255;
t111=t48+t88;
t48=t43*t257;
t88=t48+t111;
t48=t14*t88;
t111=t24*t171;
t171=t25*t257;
t239=t171+t111;
t111=t43*t260;
t171=t111+t239;
int_v_list130[0]=t171;
t111=int_v_oo2zeta12*t171;
t239=t111+t48;
t48=t24*t186;
t111=t25*t32;
t32=t111+t48;
t48=t43*t255;
t111=t48+t32;
t32=t157*t111;
t48=t268*t88;
t186=t48+t32;
t32=t157*t186;
t48=t32+t239;
t32=t157*t88;
t186=t268*t171;
t239=t186+t32;
int_v_list230[10]=t239;
t32=t268*t239;
t186=t32+t48;
int_v_list330[20]=t186;
t32=t25*t34;
t34=t23+t32;
t23=t43*t246;
t32=t23+t34;
t23=t157*t32;
t34=t25*t246;
t48=t33+t34;
t33=t43*t37;
t34=t33+t48;
int_v_list230[9]=t34;
t33=t268*t34;
t48=t33+t23;
int_v_list330[19]=t48;
t23=t75+t68;
t33=t25*t74;
t68=t33+t23;
t23=t43*t235;
t33=t23+t68;
t23=t157*t33;
t68=t25*t259;
t74=t3+t68;
t3=t43*t262;
t68=t3+t74;
t3=t1*t68;
t74=t3+t23;
t23=t44*t68;
t75=t25*t262;
t239=t12+t75;
t12=t25*t21;
t21=t43*t40;
t40=t21+t12;
int_v_list120[5]=t40;
t12=t43*t40;
t21=t12+t239;
int_v_list220[5]=t21;
t12=t51*t21;
t75=t12+t23;
int_v_list230[8]=t75;
t12=t268*t75;
t23=t12+t74;
int_v_list330[18]=t23;
t12=t101+t80;
t74=t107+t12;
t12=t25*t17;
t17=t12+t74;
t12=t43*t250;
t74=t12+t17;
t12=t157*t74;
t17=t9*t262;
t80=t70*t68;
t101=t80+t17;
t17=t86*t21;
t80=t17+t101;
int_v_list230[7]=t80;
t17=t268*t80;
t101=t17+t12;
int_v_list330[17]=t101;
t12=t58+t52;
t17=t25*t112;
t52=t17+t12;
t12=t43*t286;
t17=t12+t52;
t12=t9*t17;
t52=t140+t133;
t58=t25*t129;
t107=t58+t52;
t52=t43*t292;
t58=t52+t107;
t52=t157*t58;
t107=t52+t12;
t12=t148+t141;
t52=t25*t292;
t129=t52+t12;
t12=t43*t132;
t52=t12+t129;
int_v_list230[6]=t52;
t12=t268*t52;
t129=t12+t107;
int_v_list330[16]=t129;
t12=t87+t7;
t7=t93+t12;
t12=t25*t137;
t87=t12+t7;
t7=t43*t98;
t12=t7+t87;
t7=t1*t12;
t87=t1*t112;
t93=t161+t87;
t87=t152+t93;
t93=t25*t168;
t107=t93+t87;
t87=t43*t289;
t93=t87+t107;
t87=t157*t93;
t107=t87+t7;
t7=t44*t12;
t87=t25*t10;
t10=t43*t22;
t112=t10+t87;
t10=t9*t112;
t87=t25*t281;
t133=t15+t87;
t15=t43*t112;
t87=t15+t133;
t15=t70*t87;
t133=t15+t10;
t10=t25*t112;
t15=t173+t10;
t10=t25*t22;
t22=t43*t38;
t38=t22+t10;
int_v_list110[2]=t38;
t10=t43*t38;
t22=t10+t15;
int_v_list210[2]=t22;
t10=t86*t22;
t15=t10+t133;
int_v_list220[3]=t15;
t10=t51*t15;
t133=t10+t7;
int_v_list230[5]=t133;
t7=t268*t133;
t10=t7+t107;
int_v_list330[15]=t10;
t7=t9*t137;
t107=t192+t7;
t7=t198+t107;
t107=t25*t105;
t105=t107+t7;
t7=t43*t63;
t107=t7+t105;
t7=t157*t107;
t105=t9*t98;
t137=t194+t105;
t105=t203+t137;
t137=t25*t63;
t140=t137+t105;
t105=t43*t131;
t137=t105+t140;
int_v_list230[4]=t137;
t105=t268*t137;
t140=t105+t7;
int_v_list330[14]=t140;
t7=t25*t172;
t105=t116+t7;
t7=t43*t115;
t116=t7+t105;
t7=t24*t116;
t105=t25*t206;
t141=t214+t105;
t105=t43*t193;
t148=t105+t141;
t105=t157*t148;
t141=t105+t7;
t7=t25*t193;
t105=t219+t7;
t7=t43*t200;
t152=t7+t105;
int_v_list230[3]=t152;
t7=t268*t152;
t105=t7+t141;
int_v_list330[13]=t105;
t7=t1*t92;
t141=t143+t7;
t7=t147+t141;
t141=t25*t151;
t143=t141+t7;
t7=t43*t191;
t141=t7+t143;
t7=t9*t141;
t143=t1*t172;
t147=t215+t143;
t143=t220+t147;
t147=t25*t211;
t151=t147+t143;
t143=t43*t158;
t147=t143+t151;
t143=t157*t147;
t151=t143+t7;
t143=t1*t115;
t161=t13+t143;
t13=t226+t161;
t143=t25*t158;
t161=t143+t13;
t13=t43*t126;
t143=t13+t161;
int_v_list230[2]=t143;
t13=t268*t143;
t161=t13+t151;
int_v_list330[12]=t161;
t13=t9*t5;
t151=t16+t13;
t13=t20+t151;
t16=t25*t120;
t20=t16+t13;
t13=t43*t223;
t16=t13+t20;
t13=t1*t16;
t20=t39+t2;
t2=t232+t20;
t20=t25*t228;
t39=t20+t2;
t2=t43*t233;
t20=t2+t39;
t2=t157*t20;
t39=t2+t13;
t2=t44*t16;
t13=t9*t208;
t151=t236+t13;
t13=t249+t151;
t151=t25*t223;
t168=t151+t13;
t13=t43*t243;
t151=t13+t168;
int_v_list220[0]=t151;
t13=t51*t151;
t168=t13+t2;
int_v_list230[1]=t168;
t2=t268*t168;
t13=t2+t39;
int_v_list330[11]=t13;
t2=t24*t120;
t39=t47+t2;
t2=t234+t39;
t39=t25*t111;
t47=t39+t2;
t2=t43*t88;
t39=t2+t47;
t2=t157*t39;
t47=t24*t223;
t111=t30+t47;
t30=t258+t111;
t47=t25*t88;
t111=t47+t30;
t30=t43*t171;
t47=t30+t111;
int_v_list230[0]=t47;
t30=t268*t47;
t111=t30+t2;
int_v_list330[10]=t111;
t2=t29*t246;
t30=t8*t37;
t37=t30+t2;
t2=t25*t32;
t30=t2+t37;
t2=t43*t34;
t32=t2+t30;
int_v_list330[9]=t32;
t2=t29*t235;
t30=t8*t264;
t34=t30+t2;
t2=t25*t33;
t30=t2+t34;
t2=t43*t75;
t33=t2+t30;
int_v_list330[8]=t33;
t2=t29*t250;
t30=t3+t2;
t2=t8*t284;
t3=t2+t30;
t2=t25*t74;
t30=t2+t3;
t2=t43*t80;
t3=t2+t30;
int_v_list330[7]=t3;
t2=t29*t292;
t30=t8*t132;
t34=t30+t2;
t2=t25*t58;
t30=t2+t34;
t2=t43*t52;
t34=t2+t30;
int_v_list330[6]=t34;
t2=t29*t289;
t30=t1*t17;
t37=t30+t2;
t2=t8*t294;
t30=t2+t37;
t2=t25*t93;
t37=t2+t30;
t2=t43*t133;
t30=t2+t37;
int_v_list330[5]=t30;
t2=t9*t12;
t37=t29*t63;
t52=t37+t2;
t2=t8*t131;
t37=t2+t52;
t2=t25*t107;
t52=t2+t37;
t2=t43*t137;
t37=t2+t52;
int_v_list330[4]=t37;
t2=t29*t193;
t52=t8*t200;
t58=t52+t2;
t2=t25*t148;
t52=t2+t58;
t2=t43*t152;
t58=t2+t52;
int_v_list330[3]=t58;
t2=t29*t158;
t52=t1*t116;
t63=t52+t2;
t2=t8*t126;
t52=t2+t63;
t2=t25*t147;
t63=t2+t52;
t2=t43*t143;
t52=t2+t63;
int_v_list330[2]=t52;
t2=t29*t233;
t63=t7+t2;
t2=t8*t300;
t7=t2+t63;
t2=t25*t20;
t20=t2+t7;
t2=t43*t168;
t7=t2+t20;
int_v_list330[1]=t7;
t2=t24*t16;
t20=t29*t88;
t24=t20+t2;
t2=t8*t171;
t20=t2+t24;
t2=t25*t39;
t24=t2+t20;
t2=t43*t47;
t20=t2+t24;
int_v_list330[0]=t20;
t2=t9*t177;
t24=t29*t19;
t39=t24+t2;
t2=t8*t71;
t24=t2+t39;
t2=t4*t28;
t39=t2+t24;
t2=t6*t84;
t24=t2+t39;
int_v_list320[59]=t24;
t2=t14*t55;
t39=int_v_oo2zeta12*t118;
t47=t39+t2;
t63=t4*t54;
t74=t63+t47;
t63=t4*t55;
t75=t6*t118;
t80=t75+t63;
t63=t6*t80;
t75=t63+t74;
t63=t1*t75;
t74=t29*t66;
t88=t74+t63;
t74=t44*t67;
t93=t51*t166;
t107=t93+t74;
int_v_list120[16]=t107;
t74=t8*t107;
t93=t74+t88;
t74=t4*t65;
t88=t74+t93;
t74=t44*t177;
t93=t51*t183;
t120=t93+t74;
int_v_list220[34]=t120;
t74=t6*t120;
t93=t74+t88;
int_v_list320[58]=t93;
t74=t14*t90;
t88=int_v_oo2zeta12*t154;
t126=t88+t74;
t131=t4*t89;
t132=t131+t126;
t131=t6*t248;
t133=t131+t132;
t131=t1*t133;
t132=t29*t100;
t137=t132+t131;
t132=t8*t165;
t143=t132+t137;
t132=t4*t96;
t137=t132+t143;
t132=t6*t184;
t143=t132+t137;
int_v_list320[57]=t143;
t132=t29*t125;
t137=t4*t117;
t147=t6*t213;
t148=t147+t137;
int_v_list120[14]=t148;
t137=t8*t148;
t147=t137+t132;
t132=t4*t124;
t137=t132+t147;
t132=t14*t117;
t147=int_v_oo2zeta12*t213;
t152=t147+t132;
t158=t4*t125;
t168=t158+t152;
t158=t6*t148;
t171=t158+t168;
int_v_list220[32]=t171;
t158=t6*t171;
t168=t158+t137;
int_v_list320[56]=t168;
t137=t29*t160;
t158=t4*t153;
t172=t6*t230;
t173=t172+t158;
int_v_list120[13]=t173;
t158=t8*t173;
t172=t158+t137;
t137=t4*t155;
t158=t137+t172;
t137=t44*t133;
t172=t14*t154;
t192=int_v_oo2zeta12*t229;
t193=t192+t172;
t194=t4*t248;
t198=t194+t193;
t194=t4*t154;
t200=t6*t229;
t203=t200+t194;
int_v_list110[6]=t203;
t194=t6*t203;
t200=t194+t198;
int_v_list210[15]=t200;
t194=t51*t200;
t198=t194+t137;
int_v_list220[31]=t198;
t137=t6*t198;
t194=t137+t158;
int_v_list320[55]=t194;
t137=t29*t190;
t158=t8*t254;
t206=t158+t137;
t137=t4*t189;
t158=t137+t206;
t137=t6*t253;
t206=t137+t158;
int_v_list320[54]=t206;
t137=t157*t28;
t158=t268*t84;
t211=t158+t137;
int_v_list320[53]=t211;
t137=t1*t177;
t158=t157*t65;
t214=t158+t137;
t158=t268*t120;
t215=t158+t214;
int_v_list320[52]=t215;
t158=t157*t96;
t214=t268*t184;
t219=t214+t158;
int_v_list320[51]=t219;
t158=t9*t75;
t214=t157*t124;
t220=t214+t158;
t158=t268*t171;
t214=t158+t220;
int_v_list320[50]=t214;
t158=t157*t155;
t220=t131+t158;
t131=t268*t198;
t158=t131+t220;
int_v_list320[49]=t158;
t131=t157*t189;
t220=t268*t253;
t226=t220+t131;
int_v_list320[48]=t226;
t131=t25*t28;
t28=t43*t84;
t84=t28+t131;
int_v_list320[47]=t84;
t28=t25*t65;
t65=t43*t120;
t120=t65+t28;
int_v_list320[46]=t120;
t28=t25*t96;
t65=t137+t28;
t28=t43*t184;
t96=t28+t65;
int_v_list320[45]=t96;
t28=t25*t124;
t65=t43*t171;
t124=t65+t28;
int_v_list320[44]=t124;
t28=t25*t155;
t65=t63+t28;
t28=t43*t198;
t63=t28+t65;
int_v_list320[43]=t63;
t28=t9*t133;
t65=t25*t189;
t131=t65+t28;
t28=t43*t253;
t65=t28+t131;
int_v_list320[42]=t65;
t28=t14*t19;
t131=int_v_oo2zeta12*t71;
t137=t131+t28;
t28=t157*t218;
t131=t28+t137;
t28=t157*t19;
t155=t268*t71;
t171=t155+t28;
int_v_list220[29]=t171;
t28=t268*t171;
t155=t28+t131;
int_v_list320[41]=t155;
t28=t157*t11;
t131=t268*t67;
t171=t131+t28;
t28=t1*t171;
t131=t14*t66;
t184=t131+t28;
t28=int_v_oo2zeta12*t107;
t189=t28+t184;
t184=t157*t280;
t198=t184+t189;
t184=t157*t66;
t189=t184+t162;
t162=t268*t107;
t184=t162+t189;
int_v_list220[28]=t184;
t162=t268*t184;
t184=t162+t198;
int_v_list320[40]=t184;
t162=t14*t100;
t189=int_v_oo2zeta12*t165;
t198=t189+t162;
t218=t157*t283;
t220=t218+t198;
t198=t157*t100;
t100=t268*t165;
t165=t100+t198;
int_v_list220[27]=t165;
t100=t268*t165;
t165=t100+t220;
int_v_list320[39]=t165;
t100=t157*t54;
t198=t156+t100;
t100=t268*t80;
t218=t100+t198;
t100=t9*t218;
t198=t14*t125;
t220=t198+t100;
t100=int_v_oo2zeta12*t148;
t228=t100+t220;
t220=t157*t288;
t232=t220+t228;
t220=t9*t80;
t228=t157*t125;
t233=t228+t220;
t220=t268*t148;
t228=t220+t233;
int_v_list220[26]=t228;
t220=t268*t228;
t228=t220+t232;
int_v_list320[38]=t228;
t220=t157*t89;
t232=t268*t248;
t233=t232+t220;
t220=t1*t233;
t232=t14*t160;
t234=t232+t220;
t220=int_v_oo2zeta12*t173;
t235=t220+t234;
t234=t157*t290;
t236=t234+t235;
t234=t157*t160;
t160=t1*t248;
t235=t160+t234;
t160=t268*t173;
t173=t160+t235;
int_v_list220[25]=t173;
t160=t268*t173;
t173=t160+t236;
int_v_list320[37]=t173;
t160=t14*t190;
t234=int_v_oo2zeta12*t254;
t235=t234+t160;
t236=t157*t297;
t239=t236+t235;
t235=t157*t190;
t190=t268*t254;
t236=t190+t235;
int_v_list220[24]=t236;
t190=t268*t236;
t235=t190+t239;
int_v_list320[36]=t235;
t190=t157*t42;
t236=t25*t19;
t19=t43*t71;
t71=t19+t236;
int_v_list220[23]=t71;
t19=t268*t71;
t236=t19+t190;
int_v_list320[35]=t236;
t19=t25*t11;
t11=t43*t67;
t190=t11+t19;
t11=t1*t190;
t19=t157*t222;
t239=t19+t11;
t19=t25*t66;
t66=t43*t107;
t107=t66+t19;
int_v_list220[22]=t107;
t19=t268*t107;
t66=t19+t239;
int_v_list320[34]=t66;
t19=t157*t135;
t239=t268*t263;
t246=t239+t19;
int_v_list320[33]=t246;
t19=t25*t54;
t54=t43*t80;
t239=t54+t19;
t19=t9*t239;
t54=t157*t123;
t247=t54+t19;
t19=t25*t125;
t54=t43*t148;
t125=t54+t19;
int_v_list220[20]=t125;
t19=t268*t125;
t54=t19+t247;
int_v_list320[32]=t54;
t19=t25*t89;
t89=t156+t19;
t19=t43*t248;
t148=t19+t89;
t19=t1*t148;
t89=t157*t45;
t156=t89+t19;
t19=t44*t148;
t89=t25*t248;
t247=t178+t89;
t89=t43*t203;
t249=t89+t247;
int_v_list210[9]=t249;
t89=t51*t249;
t247=t89+t19;
int_v_list220[19]=t247;
t19=t268*t247;
t89=t19+t156;
int_v_list320[31]=t89;
t19=t157*t197;
t156=t268*t240;
t250=t156+t19;
int_v_list320[30]=t250;
t19=t25*t42;
t42=t137+t19;
t19=t43*t71;
t71=t19+t42;
int_v_list320[29]=t71;
t19=t28+t131;
t28=t25*t222;
t42=t28+t19;
t19=t43*t107;
t28=t19+t42;
int_v_list320[28]=t28;
t19=t162+t11;
t11=t189+t19;
t19=t25*t135;
t42=t19+t11;
t11=t43*t263;
t19=t11+t42;
int_v_list320[27]=t19;
t11=t100+t198;
t42=t25*t123;
t100=t42+t11;
t11=t43*t125;
t42=t11+t100;
int_v_list320[26]=t42;
t11=t1*t239;
t100=t232+t11;
t11=t220+t100;
t100=t25*t45;
t45=t100+t11;
t11=t43*t247;
t100=t11+t45;
int_v_list320[25]=t100;
t11=t9*t148;
t45=t160+t11;
t11=t234+t45;
t45=t25*t197;
t107=t45+t11;
t11=t43*t240;
t45=t11+t107;
int_v_list320[24]=t45;
t11=t29*t187;
t107=t1*t176;
t123=t107+t11;
t11=t157*t60;
t107=t293+t11;
t11=t268*t138;
t125=t11+t107;
int_v_list120[10]=t125;
t11=t8*t125;
t107=t11+t123;
t11=t157*t181;
t123=t11+t107;
t11=t9*t188;
t107=t44*t176;
t125=t107+t11;
t11=t51*t207;
t107=t11+t125;
int_v_list220[16]=t107;
t11=t268*t107;
t107=t11+t123;
int_v_list320[22]=t107;
t11=t157*int_v_list003[0];
t123=t268*int_v_list002[0];
t125=t123+t11;
t11=t1*t125;
t123=t2+t11;
t2=t39+t123;
t11=t157*t227;
t39=t11+t2;
t2=t157*t55;
t11=t61+t2;
t2=t268*t118;
t61=t2+t11;
t2=t268*t61;
t11=t2+t39;
t2=t9*t11;
t39=t29*t103;
t123=t39+t2;
t2=t9*t118;
t39=t157*t117;
t131=t39+t2;
t2=t268*t213;
t39=t2+t131;
int_v_list120[8]=t39;
t2=t8*t39;
t131=t2+t123;
t2=t157*t231;
t123=t2+t131;
t2=t9*t61;
t131=t132+t2;
t2=t147+t131;
t131=t157*t103;
t103=t131+t2;
t2=t268*t39;
t39=t2+t103;
int_v_list220[14]=t39;
t2=t268*t39;
t39=t2+t123;
int_v_list320[20]=t39;
t2=t157*t167;
t103=t126+t2;
t2=t157*t90;
t90=t268*t154;
t123=t90+t2;
t2=t268*t123;
t90=t2+t103;
t2=t1*t90;
t103=t29*t91;
t91=t103+t2;
t2=t157*t153;
t103=t1*t154;
t126=t103+t2;
t2=t268*t230;
t103=t2+t126;
int_v_list120[7]=t103;
t2=t8*t103;
t103=t2+t91;
t2=t157*t202;
t91=t2+t103;
t2=t9*t123;
t103=t44*t90;
t126=t103+t2;
t2=t157*t123;
t103=t193+t2;
t2=t157*t154;
t131=t268*t229;
t132=t131+t2;
int_v_list110[3]=t132;
t2=t268*t132;
t131=t2+t103;
int_v_list210[6]=t131;
t2=t51*t131;
t103=t2+t126;
int_v_list220[13]=t103;
t2=t268*t103;
t103=t2+t91;
int_v_list320[19]=t103;
t2=t14*t262;
t91=int_v_oo2zeta12*t40;
t126=t91+t2;
t2=t157*t261;
t91=t2+t126;
t2=t157*t262;
t126=t268*t40;
t135=t126+t2;
int_v_list220[11]=t135;
t2=t268*t135;
t126=t2+t91;
int_v_list320[17]=t126;
t2=t14*t286;
t91=t157*t281;
t135=t268*t112;
t137=t135+t91;
t91=t1*t137;
t135=t91+t2;
t2=t25*t60;
t60=t43*t138;
t91=t60+t2;
int_v_list120[4]=t91;
t2=int_v_oo2zeta12*t91;
t60=t2+t135;
t2=t157*t57;
t57=t2+t60;
t2=t157*t286;
t60=t1*t112;
t135=t60+t2;
t2=t268*t91;
t60=t2+t135;
int_v_list220[10]=t60;
t2=t268*t60;
t60=t2+t57;
int_v_list320[16]=t60;
t2=t14*t98;
t57=int_v_oo2zeta12*t296;
t135=t57+t2;
t2=t157*t145;
t57=t2+t135;
t2=t157*t98;
t135=t268*t296;
t138=t135+t2;
int_v_list220[9]=t138;
t2=t268*t138;
t135=t2+t57;
int_v_list320[15]=t135;
t2=t157*t92;
t57=t25*int_v_list003[0];
t138=t43*int_v_list002[0];
t145=t138+t57;
t57=t1*t145;
t138=t57+t2;
t2=t25*t55;
t55=t43*t118;
t147=t55+t2;
t2=t268*t147;
t55=t2+t138;
t2=t9*t55;
t138=t14*t115;
t153=t138+t2;
t2=t25*t117;
t117=t43*t213;
t138=t117+t2;
int_v_list120[2]=t138;
t2=int_v_oo2zeta12*t138;
t117=t2+t153;
t2=t157*t53;
t53=t2+t117;
t2=t9*t147;
t117=t157*t115;
t153=t117+t2;
t2=t268*t138;
t117=t2+t153;
int_v_list220[8]=t117;
t2=t268*t117;
t117=t2+t53;
int_v_list320[14]=t117;
t2=t157*t5;
t53=t268*t208;
t153=t53+t2;
t2=t1*t153;
t53=t14*t191;
t156=t53+t2;
t2=t44*t208;
t53=t25*t154;
t154=t163+t53;
t53=t43*t229;
t160=t53+t154;
int_v_list110[0]=t160;
t53=t51*t160;
t154=t53+t2;
int_v_list120[1]=t154;
t2=int_v_oo2zeta12*t154;
t53=t2+t156;
t2=t157*t56;
t56=t2+t53;
t2=t1*t208;
t53=t157*t191;
t156=t53+t2;
t2=t268*t154;
t53=t2+t156;
int_v_list220[7]=t53;
t2=t268*t53;
t53=t2+t56;
int_v_list320[13]=t53;
t2=t14*t223;
t56=int_v_oo2zeta12*t243;
t156=t56+t2;
t2=t157*t225;
t56=t2+t156;
t2=t157*t223;
t156=t268*t243;
t162=t156+t2;
int_v_list220[6]=t162;
t2=t268*t162;
t156=t2+t56;
int_v_list320[12]=t156;
t2=t157*t68;
t56=t268*t21;
t162=t56+t2;
int_v_list320[11]=t162;
t2=t157*t17;
t56=t1*t87;
t167=t56+t2;
t2=t44*t87;
t181=t51*t22;
t187=t181+t2;
int_v_list220[4]=t187;
t2=t268*t187;
t181=t2+t167;
int_v_list320[10]=t181;
t2=t157*t12;
t167=t268*t15;
t189=t167+t2;
int_v_list320[9]=t189;
t2=t25*t92;
t92=t47+t2;
t2=t43*t147;
t47=t2+t92;
t2=t9*t47;
t92=t157*t116;
t167=t92+t2;
t2=t25*t115;
t92=t152+t2;
t2=t43*t138;
t152=t2+t92;
int_v_list220[2]=t152;
t2=t268*t152;
t92=t2+t167;
int_v_list320[8]=t92;
t2=t74+t57;
t57=t88+t2;
t2=t25*t5;
t5=t2+t57;
t2=t43*t208;
t57=t2+t5;
t2=t1*t57;
t5=t157*t141;
t74=t5+t2;
t2=t44*t57;
t5=t25*int_v_list002[0];
t88=t43*int_v_list001[0];
t167=t88+t5;
t5=t1*t167;
t88=t172+t5;
t172=t192+t88;
t88=t25*t208;
t192=t88+t172;
t88=t43*t160;
t172=t88+t192;
int_v_list210[0]=t172;
t88=t51*t172;
t192=t88+t2;
int_v_list220[1]=t192;
t2=t268*t192;
t88=t2+t74;
int_v_list320[7]=t88;
t2=t157*t16;
t74=t268*t151;
t193=t74+t2;
int_v_list320[6]=t193;
t2=t29*t262;
t74=t8*t40;
t40=t74+t2;
t2=t25*t68;
t68=t2+t40;
t2=t43*t21;
t21=t2+t68;
int_v_list320[5]=t21;
t2=t29*t286;
t40=t8*t91;
t68=t40+t2;
t2=t25*t17;
t17=t2+t68;
t2=t43*t187;
t40=t2+t17;
int_v_list320[4]=t40;
t2=t29*t98;
t17=t56+t2;
t2=t8*t296;
t56=t2+t17;
t2=t25*t12;
t12=t2+t56;
t2=t43*t15;
t15=t2+t12;
int_v_list320[3]=t15;
t2=t29*t115;
t12=t8*t138;
t17=t12+t2;
t2=t25*t116;
t12=t2+t17;
t2=t43*t152;
t17=t2+t12;
int_v_list320[2]=t17;
t2=t29*t191;
t12=t1*t47;
t56=t12+t2;
t2=t8*t154;
t12=t2+t56;
t2=t25*t141;
t56=t2+t12;
t2=t43*t192;
t12=t2+t56;
int_v_list320[1]=t12;
t2=t9*t57;
t56=t29*t223;
t68=t56+t2;
t2=t8*t243;
t56=t2+t68;
t2=t25*t16;
t16=t2+t56;
t2=t43*t151;
t56=t2+t16;
int_v_list320[0]=t56;
t2=t14*int_v_list002[0];
t16=int_v_oo2zeta12*int_v_list001[0];
t68=t16+t2;
t2=t4*t174;
t16=t2+t68;
t2=t6*t180;
t74=t2+t16;
t2=t1*t74;
t16=t29*t67;
t74=t16+t2;
t16=t8*t166;
t91=t16+t74;
t16=t4*t177;
t74=t16+t91;
t16=t6*t183;
t91=t16+t74;
double**restrictxx int_v_list31=int_v_list3[1];
double*restrictxx int_v_list310=int_v_list31[0];
int_v_list310[29]=t91;
t16=t29*t80;
t74=t4*t118;
t98=t6*t212;
t115=t98+t74;
int_v_list110[7]=t115;
t74=t8*t115;
t98=t74+t16;
t16=t4*t75;
t74=t16+t98;
t16=t14*t118;
t98=int_v_oo2zeta12*t212;
t116=t98+t16;
t138=t4*t80;
t141=t138+t116;
t138=t6*t115;
t151=t138+t141;
int_v_list210[16]=t151;
t138=t6*t151;
t141=t138+t74;
int_v_list310[28]=t141;
t74=t29*t248;
t138=t8*t203;
t152=t138+t74;
t74=t4*t133;
t4=t74+t152;
t74=t6*t200;
t6=t74+t4;
int_v_list310[27]=t6;
t4=t157*t177;
t74=t268*t183;
t138=t74+t4;
int_v_list310[26]=t138;
t4=t157*t75;
t74=t2+t4;
t4=t268*t151;
t152=t4+t74;
int_v_list310[25]=t152;
t4=t157*t133;
t74=t268*t200;
t154=t74+t4;
int_v_list310[24]=t154;
t4=t25*t177;
t74=t43*t183;
t177=t74+t4;
int_v_list310[23]=t177;
t4=t25*t75;
t74=t43*t151;
t75=t74+t4;
int_v_list310[22]=t75;
t4=t25*t133;
t74=t2+t4;
t2=t43*t200;
t4=t2+t74;
int_v_list310[21]=t4;
t2=t14*t67;
t74=int_v_oo2zeta12*t166;
t133=t74+t2;
t2=t157*t171;
t74=t2+t133;
t2=t157*t67;
t151=t268*t166;
t171=t151+t2;
int_v_list210[14]=t171;
t2=t268*t171;
t151=t2+t74;
int_v_list310[20]=t151;
t2=t157*t174;
t74=t268*t180;
t171=t74+t2;
t2=t1*t171;
t74=t14*t80;
t171=t74+t2;
t2=int_v_oo2zeta12*t115;
t183=t2+t171;
t171=t157*t218;
t187=t171+t183;
t171=t157*t80;
t183=t178+t171;
t171=t268*t115;
t178=t171+t183;
int_v_list210[13]=t178;
t171=t268*t178;
t178=t171+t187;
int_v_list310[19]=t178;
t171=t14*t248;
t183=int_v_oo2zeta12*t203;
t187=t183+t171;
t191=t157*t233;
t192=t191+t187;
t187=t157*t248;
t191=t268*t203;
t197=t191+t187;
int_v_list210[12]=t197;
t187=t268*t197;
t191=t187+t192;
int_v_list310[18]=t191;
t187=t157*t190;
t192=t25*t67;
t67=t43*t166;
t166=t67+t192;
int_v_list210[11]=t166;
t67=t268*t166;
t192=t67+t187;
int_v_list310[17]=t192;
t67=t25*t174;
t174=t43*t180;
t180=t174+t67;
t67=t1*t180;
t174=t157*t239;
t180=t174+t67;
t174=t25*t80;
t80=t43*t115;
t115=t80+t174;
int_v_list210[10]=t115;
t80=t268*t115;
t174=t80+t180;
int_v_list310[16]=t174;
t80=t157*t148;
t180=t268*t249;
t187=t180+t80;
int_v_list310[15]=t187;
t80=t25*t190;
t180=t133+t80;
t80=t43*t166;
t133=t80+t180;
int_v_list310[14]=t133;
t80=t2+t74;
t2=t25*t239;
t74=t2+t80;
t2=t43*t115;
t80=t2+t74;
int_v_list310[13]=t80;
t2=t171+t67;
t67=t183+t2;
t2=t25*t148;
t74=t2+t67;
t2=t43*t249;
t67=t2+t74;
int_v_list310[12]=t67;
t2=t29*t188;
t74=t8*t217;
t115=t74+t2;
t2=t157*t176;
t74=t2+t115;
t2=t268*t207;
t115=t2+t74;
int_v_list310[11]=t115;
t2=t29*t61;
t74=t157*t125;
t125=t68+t74;
t74=t157*int_v_list002[0];
t148=t268*int_v_list001[0];
t166=t148+t74;
t74=t268*t166;
t148=t74+t125;
t74=t1*t148;
t125=t74+t2;
t2=t157*t118;
t74=t163+t2;
t2=t268*t212;
t148=t2+t74;
int_v_list110[4]=t148;
t2=t8*t148;
t74=t2+t125;
t2=t157*t11;
t11=t2+t74;
t2=t1*t166;
t74=t16+t2;
t2=t98+t74;
t16=t157*t61;
t61=t16+t2;
t2=t268*t148;
t16=t2+t61;
int_v_list210[7]=t16;
t2=t268*t16;
t16=t2+t11;
int_v_list310[10]=t16;
t2=t29*t123;
t11=t8*t132;
t61=t11+t2;
t2=t157*t90;
t11=t2+t61;
t2=t268*t131;
t61=t2+t11;
int_v_list310[9]=t61;
t2=t14*t112;
t11=int_v_oo2zeta12*t38;
t74=t11+t2;
t2=t157*t137;
t11=t2+t74;
t2=t157*t112;
t74=t268*t38;
t90=t74+t2;
int_v_list210[5]=t90;
t2=t268*t90;
t74=t2+t11;
int_v_list310[8]=t74;
t2=t14*t147;
t11=t157*t145;
t90=t268*t167;
t98=t90+t11;
t11=t1*t98;
t90=t11+t2;
t2=t25*t118;
t11=t43*t212;
t98=t11+t2;
int_v_list110[1]=t98;
t2=int_v_oo2zeta12*t98;
t11=t2+t90;
t2=t157*t55;
t55=t2+t11;
t2=t157*t147;
t11=t5+t2;
t2=t268*t98;
t5=t2+t11;
int_v_list210[4]=t5;
t2=t268*t5;
t5=t2+t55;
int_v_list310[7]=t5;
t2=t14*t208;
t11=int_v_oo2zeta12*t160;
t14=t11+t2;
t2=t157*t153;
t11=t2+t14;
t2=t157*t208;
t14=t268*t160;
t55=t14+t2;
int_v_list210[3]=t55;
t2=t268*t55;
t14=t2+t11;
int_v_list310[6]=t14;
t2=t157*t87;
t11=t268*t22;
t55=t11+t2;
int_v_list310[5]=t55;
t2=t157*t47;
t11=t25*t145;
t90=t68+t11;
t11=t43*t167;
t68=t11+t90;
t11=t1*t68;
t68=t11+t2;
t2=t25*t147;
t90=t116+t2;
t2=t43*t98;
t116=t2+t90;
int_v_list210[1]=t116;
t2=t268*t116;
t90=t2+t68;
int_v_list310[4]=t90;
t2=t157*t57;
t68=t268*t172;
t118=t68+t2;
int_v_list310[3]=t118;
t2=t29*t112;
t68=t8*t38;
t38=t68+t2;
t2=t25*t87;
t68=t2+t38;
t2=t43*t22;
t22=t2+t68;
int_v_list310[2]=t22;
t2=t29*t147;
t38=t8*t98;
t68=t38+t2;
t2=t25*t47;
t38=t2+t68;
t2=t43*t116;
t47=t2+t38;
int_v_list310[1]=t47;
t2=t29*t208;
t29=t11+t2;
t2=t8*t160;
t8=t2+t29;
t2=t25*t57;
t11=t2+t8;
t2=t43*t172;
t8=t2+t11;
int_v_list310[0]=t8;
t2=t9*t134;
t11=t44*t130;
t25=t11+t2;
t2=t51*t136;
t11=t2+t25;
int_v_list230[28]=t11;
t2=t70*t130;
t25=t86*t136;
t29=t25+t2;
int_v_list230[27]=t29;
t2=t9*t199;
t25=t44*t73;
t38=t25+t2;
t2=t51*t182;
t25=t2+t38;
int_v_list230[25]=t25;
t2=t9*t237;
t9=t44*t185;
t38=t9+t2;
t2=t51*t245;
t9=t2+t38;
int_v_list230[21]=t9;
t2=t157*t77;
t38=t277+t2;
t2=t268*t267;
t43=t2+t38;
int_v_list130[18]=t43;
t2=t157*t109;
t38=t268*t285;
t57=t38+t2;
int_v_list130[17]=t57;
t2=t1*t95;
t1=t157*t170;
t38=t1+t2;
t1=t44*t95;
t2=t51*t196;
t44=t2+t1;
int_v_list030[5]=t44;
t1=t268*t44;
t2=t1+t38;
int_v_list130[15]=t2;
t1=t157*t241;
t38=t128+t1;
t1=t268*t244;
t44=t1+t38;
int_v_list130[11]=t44;
return 1;}
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i0313AB.cc����������������������������������������������������0000644�0013352�0000144�00000137655�07713556646�020352� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i0313eAB(){
/* the cost is 2237 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
double t125;
double t126;
double t127;
double t128;
double t129;
double t130;
double t131;
double t132;
double t133;
double t134;
double t135;
double t136;
double t137;
double t138;
double t139;
double t140;
double t141;
double t142;
double t143;
double t144;
double t145;
double t146;
double t147;
double t148;
double t149;
double t150;
double t151;
double t152;
double t153;
double t154;
double t155;
double t156;
double t157;
double t158;
double t159;
double t160;
double t161;
double t162;
double t163;
double t164;
double t165;
double t166;
double t167;
double t168;
double t169;
double t170;
double t171;
double t172;
double t173;
double t174;
double t175;
double t176;
double t177;
double t178;
double t179;
double t180;
double t181;
double t182;
double t183;
double t184;
double t185;
double t186;
double t187;
double t188;
double t189;
double t190;
double t191;
double t192;
double t193;
double t194;
double t195;
double t196;
double t197;
double t198;
double t199;
double t200;
double t201;
double t202;
double t203;
double t204;
double t205;
double t206;
double t207;
double t208;
double t209;
double t210;
double t211;
double t212;
double t213;
double t214;
double t215;
double t216;
double t217;
double t218;
double t219;
double t220;
double t221;
double t222;
double t223;
double t224;
double t225;
double t226;
double t227;
double t228;
double t229;
double t230;
double t231;
double t232;
double t233;
double t234;
double t235;
double t236;
double t237;
double t238;
double t239;
double t240;
double t241;
double t242;
double t243;
double t244;
double t245;
double t246;
double t247;
double t248;
double t249;
double t250;
double t251;
double t252;
double t253;
double t254;
double t255;
double t256;
double t257;
double t258;
double t259;
double t260;
double t261;
double t262;
double t263;
double t264;
double t265;
double t266;
double t267;
double t268;
double t269;
double t270;
double t271;
double t272;
double t273;
double t274;
double t275;
double t276;
double t277;
double t278;
double t279;
double t280;
double t281;
double t282;
double t283;
double t284;
double t285;
double t286;
double t287;
double t288;
double t289;
double t290;
double t291;
double t292;
double t293;
double t294;
double t295;
double t296;
double t297;
double t298;
double t299;
double t300;
double t301;
double t302;
double t303;
double t304;
double t305;
double t306;
double t307;
double t308;
double t309;
double t310;
double t311;
double t312;
double t313;
double t314;
double t315;
double t316;
double t317;
double t318;
double t319;
double t320;
double t321;
double t322;
double t323;
double t324;
double t325;
double t326;
t1=0.5*int_v_ooze;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=int_v_W0-int_v_p340;
double*restrictxx int_v_list004=int_v_list00[4];
t4=t3*int_v_list004[0];
t5=int_v_p340-int_v_r30;
t6=t5*int_v_list003[0];
t7=t6+t4;
t4=int_v_W0-int_v_p120;
t6=t4*t7;
t8=t6+t2;
t6=2*int_v_ooze;
t9=t6*0.5;
t10=t9*t8;
t11=int_v_zeta12*int_v_ooze;
t12=int_v_oo2zeta34*t11;
t11=(-1)*t12;
t12=t11*int_v_list003[0];
double*restrictxx int_v_list002=int_v_list00[2];
t13=int_v_oo2zeta34*int_v_list002[0];
t14=t13+t12;
t12=t3*t7;
t13=t12+t14;
t12=t3*int_v_list003[0];
t15=t5*int_v_list002[0];
t16=t15+t12;
t12=t5*t16;
t15=t12+t13;
t12=int_v_zeta34*int_v_ooze;
t13=int_v_oo2zeta12*t12;
t12=(-1)*t13;
t13=t12*t15;
t17=t13+t10;
t10=t11*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t18=int_v_oo2zeta34*int_v_list001[0];
t19=t18+t10;
t10=t3*t16;
t18=t10+t19;
t10=t3*int_v_list002[0];
t20=t5*int_v_list001[0];
t21=t20+t10;
t10=t5*t21;
t20=t10+t18;
t10=int_v_oo2zeta12*t20;
t18=t10+t17;
t17=t9*t7;
t22=t11*int_v_list004[0];
t23=int_v_oo2zeta34*int_v_list003[0];
t24=t23+t22;
double*restrictxx int_v_list005=int_v_list00[5];
t22=t3*int_v_list005[0];
t23=t5*int_v_list004[0];
t25=t23+t22;
t22=t3*t25;
t23=t22+t24;
t22=t5*t7;
t26=t22+t23;
t22=t4*t26;
t23=t22+t17;
t17=t4*t23;
t22=t17+t18;
t17=int_v_ooze*3;
t18=0.5*t17;
t17=t18*t22;
t27=t18*t15;
t28=int_v_zeta12*t6;
t29=int_v_oo2zeta34*t28;
t28=t29*(-1);
t29=t28*t7;
t30=int_v_oo2zeta34*2;
t31=t30*t16;
t32=t31+t29;
t29=t3*t26;
t31=t29+t32;
t29=t5*t15;
t32=t29+t31;
t29=t4*t32;
t31=t29+t27;
t27=int_v_zeta34*t6;
t6=int_v_oo2zeta12*t27;
t27=(-1)*t6;
t6=t27*t31;
t29=t6+t17;
t6=t18*t20;
t17=t28*t16;
t33=t30*t21;
t34=t33+t17;
t17=t3*t15;
t33=t17+t34;
t17=t5*t20;
t34=t17+t33;
t17=t4*t34;
t33=t17+t6;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list13=int_v_list1[3];
double*restrictxx int_v_list130=int_v_list13[0];
int_v_list130[29]=t33;
t6=int_v_oo2zeta12*2;
t17=t6*t33;
t35=t17+t29;
t17=t18*t23;
t29=t12*t32;
t36=t29+t17;
t17=int_v_oo2zeta12*t34;
t37=t17+t36;
t36=t18*t26;
t38=t28*t25;
t39=t30*t7;
t40=t39+t38;
t38=t11*int_v_list005[0];
t39=int_v_oo2zeta34*int_v_list004[0];
t41=t39+t38;
double*restrictxx int_v_list006=int_v_list00[6];
t38=t3*int_v_list006[0];
t39=t5*int_v_list005[0];
t42=t39+t38;
t38=t3*t42;
t39=t38+t41;
t38=t5*t25;
t43=t38+t39;
t38=t3*t43;
t39=t38+t40;
t38=t5*t26;
t40=t38+t39;
t38=t4*t40;
t39=t38+t36;
t36=t4*t39;
t38=t36+t37;
t36=t4*t38;
t37=t36+t35;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list33=int_v_list3[3];
double*restrictxx int_v_list330=int_v_list33[0];
int_v_list330[99]=t37;
t35=int_v_W2-int_v_p342;
t36=t35*int_v_list004[0];
t44=int_v_p342-int_v_r32;
t45=t44*int_v_list003[0];
t46=t45+t36;
t36=t4*t46;
t45=t1*t36;
t47=t35*t7;
t48=t44*t16;
t49=t48+t47;
t47=t12*t49;
t48=t47+t45;
t50=t35*t16;
t51=t44*t21;
t52=t51+t50;
t50=int_v_oo2zeta12*t52;
t51=t50+t48;
t48=t1*t46;
t53=t35*t25;
t54=t44*t7;
t55=t54+t53;
t53=t4*t55;
t54=t53+t48;
t53=t4*t54;
t56=t53+t51;
t51=t9*t56;
t53=t9*t49;
t57=t35*t26;
t58=t44*t15;
t59=t58+t57;
t57=t4*t59;
t58=t57+t53;
t57=t27*t58;
t60=t57+t51;
t57=t9*t52;
t61=t35*t15;
t62=t44*t20;
t63=t62+t61;
t61=t4*t63;
t62=t61+t57;
int_v_list130[28]=t62;
t61=t6*t62;
t64=t61+t60;
t60=t9*t54;
t61=t12*t59;
t65=t61+t60;
t66=int_v_oo2zeta12*t63;
t67=t66+t65;
t65=t9*t55;
t68=t35*t43;
t69=t44*t26;
t70=t69+t68;
t68=t4*t70;
t69=t68+t65;
t68=t4*t69;
t71=t68+t67;
t67=t4*t71;
t68=t67+t64;
int_v_list330[98]=t68;
t64=int_v_W1-int_v_p341;
t67=t64*int_v_list004[0];
t72=int_v_p341-int_v_r31;
t73=t72*int_v_list003[0];
t74=t73+t67;
t67=t4*t74;
t73=t1*t67;
t75=t64*t7;
t76=t72*t16;
t77=t76+t75;
t75=t12*t77;
t76=t75+t73;
t78=t64*t16;
t79=t72*t21;
t80=t79+t78;
t78=int_v_oo2zeta12*t80;
t79=t78+t76;
t76=t1*t74;
t81=t64*t25;
t82=t72*t7;
t83=t82+t81;
t81=t4*t83;
t82=t81+t76;
t81=t4*t82;
t84=t81+t79;
t79=t9*t84;
t81=t9*t77;
t85=t64*t26;
t86=t72*t15;
t87=t86+t85;
t85=t4*t87;
t86=t85+t81;
t85=t27*t86;
t88=t85+t79;
t85=t9*t80;
t89=t64*t15;
t90=t72*t20;
t91=t90+t89;
t89=t4*t91;
t90=t89+t85;
int_v_list130[27]=t90;
t89=t6*t90;
t92=t89+t88;
t88=t9*t82;
t89=t12*t87;
t93=t89+t88;
t94=int_v_oo2zeta12*t91;
t95=t94+t93;
t93=t9*t83;
t96=t64*t43;
t43=t72*t26;
t97=t43+t96;
t43=t4*t97;
t96=t43+t93;
t43=t4*t96;
t98=t43+t95;
t43=t4*t98;
t95=t43+t92;
int_v_list330[97]=t95;
t43=t35*t46;
t92=t14+t43;
t43=t35*int_v_list003[0];
t99=t44*int_v_list002[0];
t100=t99+t43;
t43=t44*t100;
t99=t43+t92;
t43=t12*t99;
t92=t35*t100;
t101=t19+t92;
t92=t35*int_v_list002[0];
t102=t44*int_v_list001[0];
t103=t102+t92;
t92=t44*t103;
t102=t92+t101;
t92=int_v_oo2zeta12*t102;
t101=t92+t43;
t104=t35*int_v_list005[0];
t105=t44*int_v_list004[0];
t106=t105+t104;
t104=t35*t106;
t105=t24+t104;
t104=t44*t46;
t107=t104+t105;
t104=t4*t107;
t105=t4*t104;
t108=t105+t101;
t105=t1*t108;
t109=t1*t99;
t110=t11*t7;
t111=int_v_oo2zeta34*t16;
t112=t111+t110;
t110=t35*t55;
t111=t110+t112;
t110=t44*t49;
t113=t110+t111;
t110=t4*t113;
t111=t110+t109;
t110=t27*t111;
t114=t110+t105;
t110=t1*t102;
t115=t11*t16;
t116=int_v_oo2zeta34*t21;
t117=t116+t115;
t115=t35*t49;
t116=t115+t117;
t115=t44*t52;
t118=t115+t116;
t115=t4*t118;
t116=t115+t110;
int_v_list130[26]=t116;
t115=t6*t116;
t119=t115+t114;
t114=t1*t104;
t115=t12*t113;
t120=t115+t114;
t121=int_v_oo2zeta12*t118;
t122=t121+t120;
t120=t1*t107;
t123=t11*t25;
t124=int_v_oo2zeta34*t7;
t125=t124+t123;
t123=t35*t42;
t124=t44*t25;
t126=t124+t123;
t123=t35*t126;
t124=t123+t125;
t123=t44*t55;
t126=t123+t124;
t123=t4*t126;
t124=t123+t120;
t123=t4*t124;
t127=t123+t122;
t122=t4*t127;
t123=t122+t119;
int_v_list330[96]=t123;
t119=t35*t74;
t122=t64*int_v_list003[0];
t128=t72*int_v_list002[0];
t129=t128+t122;
t122=t44*t129;
t128=t122+t119;
t119=t12*t128;
t122=t35*t129;
t130=t64*int_v_list002[0];
t131=t72*int_v_list001[0];
t132=t131+t130;
t130=t44*t132;
t131=t130+t122;
t122=int_v_oo2zeta12*t131;
t130=t122+t119;
t133=t64*int_v_list005[0];
t134=t72*int_v_list004[0];
t135=t134+t133;
t133=t35*t135;
t134=t44*t74;
t136=t134+t133;
t133=t4*t136;
t134=t4*t133;
t137=t134+t130;
t130=t1*t137;
t134=t1*t128;
t138=t35*t83;
t139=t44*t77;
t140=t139+t138;
t138=t4*t140;
t139=t138+t134;
t134=t27*t139;
t138=t134+t130;
t130=t1*t131;
t134=t35*t77;
t141=t44*t80;
t142=t141+t134;
t134=t4*t142;
t141=t134+t130;
int_v_list130[25]=t141;
t130=t6*t141;
t134=t130+t138;
t130=t1*t133;
t138=t12*t140;
t143=t138+t130;
t130=int_v_oo2zeta12*t142;
t144=t130+t143;
t143=t1*t136;
t145=t64*t42;
t42=t72*t25;
t25=t42+t145;
t42=t35*t25;
t145=t44*t83;
t146=t145+t42;
t42=t4*t146;
t145=t42+t143;
t42=t4*t145;
t143=t42+t144;
t42=t4*t143;
t144=t42+t134;
int_v_list330[95]=t144;
t42=t64*t74;
t134=t14+t42;
t14=t72*t129;
t42=t14+t134;
t14=t12*t42;
t134=t64*t129;
t147=t19+t134;
t19=t72*t132;
t134=t19+t147;
t19=int_v_oo2zeta12*t134;
t147=t19+t14;
t148=t64*t135;
t149=t24+t148;
t24=t72*t74;
t148=t24+t149;
t24=t4*t148;
t149=t4*t24;
t150=t149+t147;
t149=t1*t150;
t151=t1*t42;
t152=t64*t83;
t153=t112+t152;
t112=t72*t77;
t152=t112+t153;
t112=t4*t152;
t153=t112+t151;
t112=t27*t153;
t154=t112+t149;
t112=t1*t134;
t155=t64*t77;
t156=t117+t155;
t117=t72*t80;
t155=t117+t156;
t117=t4*t155;
t156=t117+t112;
int_v_list130[24]=t156;
t117=t6*t156;
t157=t117+t154;
t117=t1*t24;
t154=t12*t152;
t158=t154+t117;
t159=int_v_oo2zeta12*t155;
t160=t159+t158;
t158=t1*t148;
t161=t64*t25;
t162=t125+t161;
t125=t72*t83;
t161=t125+t162;
t125=t4*t161;
t162=t125+t158;
t125=t4*t162;
t163=t125+t160;
t125=t4*t163;
t160=t125+t157;
int_v_list330[94]=t160;
t125=t28*t46;
t157=t30*t100;
t164=t157+t125;
t125=t35*t107;
t157=t125+t164;
t125=t44*t99;
t164=t125+t157;
t125=t4*t164;
t157=t27*t125;
t165=t28*t100;
t166=t30*t103;
t167=t166+t165;
t165=t35*t99;
t166=t165+t167;
t165=t44*t102;
t167=t165+t166;
t165=t4*t167;
int_v_list130[23]=t165;
t166=t6*t165;
t168=t166+t157;
t157=t12*t164;
t166=int_v_oo2zeta12*t167;
t169=t166+t157;
t170=t28*t106;
t171=t30*t46;
t172=t171+t170;
t170=t35*int_v_list006[0];
t171=t44*int_v_list005[0];
t173=t171+t170;
t170=t35*t173;
t171=t41+t170;
t170=t44*t106;
t106=t170+t171;
t170=t35*t106;
t106=t170+t172;
t170=t44*t107;
t171=t170+t106;
t106=t4*t171;
t170=t4*t106;
t172=t170+t169;
t170=t4*t172;
t173=t170+t168;
int_v_list330[93]=t173;
t168=t11*t74;
t170=int_v_oo2zeta34*t129;
t174=t170+t168;
t168=t35*t136;
t170=t168+t174;
t168=t44*t128;
t174=t168+t170;
t168=t4*t174;
t170=t27*t168;
t175=t11*t129;
t176=int_v_oo2zeta34*t132;
t177=t176+t175;
t175=t35*t128;
t176=t175+t177;
t175=t44*t131;
t177=t175+t176;
t175=t4*t177;
int_v_list130[22]=t175;
t176=t6*t175;
t178=t176+t170;
t170=t12*t174;
t176=int_v_oo2zeta12*t177;
t179=t176+t170;
t180=t11*t135;
t181=int_v_oo2zeta34*t74;
t182=t181+t180;
t180=t64*int_v_list006[0];
t181=t72*int_v_list005[0];
t183=t181+t180;
t180=t35*t183;
t181=t44*t135;
t184=t181+t180;
t180=t35*t184;
t181=t180+t182;
t180=t44*t136;
t182=t180+t181;
t180=t4*t182;
t181=t4*t180;
t184=t181+t179;
t179=t4*t184;
t181=t179+t178;
int_v_list330[92]=t181;
t178=t35*t148;
t179=t44*t42;
t185=t179+t178;
t178=t4*t185;
t179=t27*t178;
t186=t35*t42;
t187=t44*t134;
t188=t187+t186;
t186=t4*t188;
int_v_list130[21]=t186;
t187=t6*t186;
t189=t187+t179;
t179=t12*t185;
t187=int_v_oo2zeta12*t188;
t190=t187+t179;
t191=t64*t183;
t183=t41+t191;
t41=t72*t135;
t191=t41+t183;
t41=t35*t191;
t183=t44*t148;
t192=t183+t41;
t41=t4*t192;
t183=t4*t41;
t193=t183+t190;
t183=t4*t193;
t190=t183+t189;
int_v_list330[91]=t190;
t183=t28*t74;
t189=t30*t129;
t194=t189+t183;
t183=t64*t148;
t189=t183+t194;
t183=t72*t42;
t194=t183+t189;
t183=t4*t194;
t189=t27*t183;
t195=t28*t129;
t196=t30*t132;
t197=t196+t195;
t195=t64*t42;
t196=t195+t197;
t195=t72*t134;
t197=t195+t196;
t195=t4*t197;
int_v_list130[20]=t195;
t196=t6*t195;
t198=t196+t189;
t189=t12*t194;
t196=int_v_oo2zeta12*t197;
t199=t196+t189;
t200=t28*t135;
t135=t30*t74;
t201=t135+t200;
t135=t64*t191;
t191=t135+t201;
t135=t72*t148;
t200=t135+t191;
t135=t4*t200;
t191=t4*t135;
t201=t191+t199;
t191=t4*t201;
t202=t191+t198;
int_v_list330[90]=t202;
t191=int_v_W2-int_v_p122;
t198=t191*t38;
int_v_list330[89]=t198;
t203=t1*t22;
t204=t191*t71;
t205=t204+t203;
int_v_list330[88]=t205;
t204=t191*t98;
int_v_list330[87]=t204;
t206=t191*t127;
t207=t51+t206;
int_v_list330[86]=t207;
t51=t1*t84;
t206=t191*t143;
t208=t206+t51;
int_v_list330[85]=t208;
t51=t191*t163;
int_v_list330[84]=t51;
t206=t18*t108;
t209=t191*t172;
t210=t209+t206;
int_v_list330[83]=t210;
t206=t9*t137;
t209=t191*t184;
t211=t209+t206;
int_v_list330[82]=t211;
t209=t191*t193;
t212=t149+t209;
int_v_list330[81]=t212;
t149=t191*t201;
int_v_list330[80]=t149;
t209=int_v_W1-int_v_p121;
t213=t38*t209;
int_v_list330[79]=t213;
t38=t209*t71;
int_v_list330[78]=t38;
t71=t209*t98;
t98=t203+t71;
int_v_list330[77]=t98;
t71=t209*t127;
int_v_list330[76]=t71;
t127=t209*t143;
t143=t1*t56;
t203=t143+t127;
int_v_list330[75]=t203;
t127=t209*t163;
t143=t79+t127;
int_v_list330[74]=t143;
t79=t209*t172;
int_v_list330[73]=t79;
t127=t209*t184;
t163=t105+t127;
int_v_list330[72]=t163;
t105=t209*t193;
t127=t206+t105;
int_v_list330[71]=t127;
t105=t18*t150;
t172=t209*t201;
t184=t172+t105;
int_v_list330[70]=t184;
t105=t12*t31;
t172=int_v_oo2zeta12*t33;
t33=t172+t105;
t105=t191*t39;
t172=t191*t105;
t105=t172+t33;
int_v_list330[69]=t105;
t172=t191*t23;
t193=t1*t172;
t201=t12*t58;
t206=t201+t193;
t193=int_v_oo2zeta12*t62;
t62=t193+t206;
t206=t1*t23;
t214=t191*t69;
t215=t214+t206;
t214=t191*t215;
t215=t214+t62;
int_v_list330[68]=t215;
t62=t12*t86;
t214=int_v_oo2zeta12*t90;
t90=t214+t62;
t216=t191*t96;
t217=t191*t216;
t216=t217+t90;
int_v_list330[67]=t216;
t90=t1*t8;
t217=t191*t54;
t218=t217+t90;
t217=t9*t218;
t219=t12*t111;
t220=t219+t217;
t217=int_v_oo2zeta12*t116;
t116=t217+t220;
t220=t191*t124;
t221=t60+t220;
t60=t191*t221;
t220=t60+t116;
int_v_list330[66]=t220;
t60=t191*t82;
t116=t1*t60;
t221=t12*t139;
t222=t221+t116;
t116=int_v_oo2zeta12*t141;
t141=t116+t222;
t222=t1*t82;
t223=t191*t145;
t224=t223+t222;
t222=t191*t224;
t223=t222+t141;
int_v_list330[65]=t223;
t141=t12*t153;
t222=int_v_oo2zeta12*t156;
t156=t222+t141;
t224=t191*t162;
t225=t191*t224;
t224=t225+t156;
int_v_list330[64]=t224;
t156=t9*t36;
t225=t191*t104;
t226=t225+t156;
t156=t18*t226;
t225=t12*t125;
t227=t225+t156;
t156=int_v_oo2zeta12*t165;
t165=t156+t227;
t227=t18*t104;
t228=t191*t106;
t229=t228+t227;
t227=t191*t229;
t228=t227+t165;
int_v_list330[63]=t228;
t165=t191*t133;
t227=t73+t165;
t73=t9*t227;
t165=t12*t168;
t229=t165+t73;
t73=int_v_oo2zeta12*t175;
t175=t73+t229;
t229=t9*t133;
t230=t191*t180;
t231=t230+t229;
t230=t191*t231;
t231=t230+t175;
int_v_list330[62]=t231;
t175=t191*t24;
t230=t1*t175;
t232=t12*t178;
t233=t232+t230;
t230=int_v_oo2zeta12*t186;
t186=t230+t233;
t233=t191*t41;
t234=t117+t233;
t117=t191*t234;
t233=t117+t186;
int_v_list330[61]=t233;
t117=t12*t183;
t186=int_v_oo2zeta12*t195;
t195=t186+t117;
t234=t191*t135;
t235=t191*t234;
t234=t235+t195;
int_v_list330[60]=t234;
t195=t209*t39;
t39=t191*t195;
int_v_list330[59]=t39;
t235=t209*t23;
t23=t1*t235;
t236=t209*t69;
t69=t191*t236;
t237=t69+t23;
int_v_list330[58]=t237;
t69=t209*t96;
t96=t206+t69;
t69=t191*t96;
int_v_list330[57]=t69;
t206=t209*t54;
t238=t9*t206;
t239=t209*t124;
t124=t191*t239;
t240=t124+t238;
int_v_list330[56]=t240;
t124=t209*t82;
t82=t90+t124;
t90=t1*t82;
t124=t209*t145;
t145=t1*t54;
t54=t145+t124;
t124=t191*t54;
t145=t124+t90;
int_v_list330[55]=t145;
t90=t209*t162;
t124=t88+t90;
t88=t191*t124;
int_v_list330[54]=t88;
t90=t209*t104;
t104=t18*t90;
t162=t209*t106;
t106=t191*t162;
t238=t106+t104;
int_v_list330[53]=t238;
t104=t209*t133;
t106=t45+t104;
t45=t9*t106;
t104=t209*t180;
t133=t114+t104;
t104=t191*t133;
t114=t104+t45;
int_v_list330[52]=t114;
t104=t9*t67;
t180=t209*t24;
t241=t180+t104;
t104=t1*t241;
t180=t209*t41;
t41=t229+t180;
t180=t191*t41;
t229=t180+t104;
int_v_list330[51]=t229;
t104=t18*t24;
t24=t209*t135;
t135=t24+t104;
t24=t191*t135;
int_v_list330[50]=t24;
t104=t209*t195;
t180=t33+t104;
int_v_list330[49]=t180;
t33=t193+t201;
t104=t209*t236;
t193=t104+t33;
int_v_list330[48]=t193;
t33=t62+t23;
t23=t214+t33;
t33=t209*t96;
t62=t33+t23;
int_v_list330[47]=t62;
t23=t217+t219;
t33=t209*t239;
t96=t33+t23;
int_v_list330[46]=t96;
t23=t1*t206;
t33=t221+t23;
t23=t116+t33;
t33=t209*t54;
t54=t33+t23;
int_v_list330[45]=t54;
t23=t9*t82;
t33=t141+t23;
t23=t222+t33;
t33=t209*t124;
t104=t33+t23;
int_v_list330[44]=t104;
t23=t156+t225;
t33=t209*t162;
t116=t33+t23;
int_v_list330[43]=t116;
t23=t1*t90;
t33=t165+t23;
t23=t73+t33;
t33=t209*t133;
t73=t33+t23;
int_v_list330[42]=t73;
t23=t232+t45;
t33=t230+t23;
t23=t209*t41;
t41=t23+t33;
int_v_list330[41]=t41;
t23=t18*t241;
t33=t117+t23;
t23=t186+t33;
t33=t209*t135;
t45=t33+t23;
int_v_list330[40]=t45;
t23=t191*t32;
t33=t27*t23;
t117=t191*t34;
int_v_list130[19]=t117;
t124=t6*t117;
t117=t124+t33;
t33=t17+t29;
t17=t191*t40;
t29=t191*t17;
t17=t29+t33;
t29=t191*t17;
t17=t29+t117;
int_v_list330[39]=t17;
t29=t191*t59;
t117=t1*t15;
t124=t117+t29;
t29=t27*t124;
t133=t10+t13;
t10=t191*t26;
t13=t191*t10;
t135=t13+t133;
t13=t1*t135;
t141=t13+t29;
t13=t191*t63;
t29=t1*t20;
t156=t29+t13;
int_v_list130[18]=t156;
t13=t6*t156;
t156=t13+t141;
t13=t1*t10;
t10=t61+t13;
t13=t66+t10;
t10=t191*t70;
t141=t1*t26;
t162=t141+t10;
t10=t191*t162;
t162=t10+t13;
t10=t191*t162;
t13=t10+t156;
int_v_list330[38]=t13;
t10=t191*t87;
t156=t27*t10;
t162=t191*t91;
int_v_list130[17]=t162;
t165=t6*t162;
t162=t165+t156;
t156=t94+t89;
t165=t191*t97;
t186=t191*t165;
t165=t186+t156;
t156=t191*t165;
t165=t156+t162;
int_v_list330[37]=t165;
t156=t191*t7;
t162=t1*t156;
t186=t47+t162;
t162=t50+t186;
t186=t191*t55;
t195=t1*t7;
t201=t195+t186;
t186=t191*t201;
t214=t186+t162;
t162=t9*t214;
t186=t191*t113;
t217=t53+t186;
t53=t27*t217;
t186=t53+t162;
t53=t191*t118;
t162=t57+t53;
int_v_list130[16]=t162;
t53=t6*t162;
t57=t53+t186;
t53=t9*t201;
t162=t115+t53;
t53=t121+t162;
t162=t191*t126;
t186=t65+t162;
t65=t191*t186;
t162=t65+t53;
t53=t191*t162;
t65=t53+t57;
int_v_list330[36]=t65;
t53=t78+t75;
t57=t191*t83;
t162=t191*t57;
t186=t162+t53;
t53=t18*t186;
t162=t27*t57;
t57=t191*t77;
t201=t6*t57;
t219=t201+t162;
t162=t12*t83;
t201=int_v_oo2zeta12*t77;
t221=t201+t162;
t162=t191*t25;
t25=t191*t162;
t162=t25+t221;
t25=t191*t162;
t162=t25+t219;
t25=t35*t162;
t162=t25+t53;
t25=t27*t57;
t53=t191*t80;
double**restrictxx int_v_list12=int_v_list1[2];
double*restrictxx int_v_list120=int_v_list12[0];
int_v_list120[9]=t53;
t201=t6*t53;
t53=t201+t25;
t25=t191*t186;
t201=t25+t53;
double**restrictxx int_v_list32=int_v_list3[2];
double*restrictxx int_v_list320=int_v_list32[0];
int_v_list320[21]=t201;
t25=t44*t201;
t53=t25+t162;
int_v_list330[35]=t53;
t25=t191*t152;
t162=t27*t25;
t201=t191*t155;
int_v_list130[14]=t201;
t219=t6*t201;
t201=t219+t162;
t162=t159+t154;
t219=t191*t161;
t221=t191*t219;
t219=t221+t162;
t162=t191*t219;
t219=t162+t201;
int_v_list330[34]=t219;
t162=t191*t46;
t201=t2+t162;
t162=t9*t201;
t221=t43+t162;
t43=t92+t221;
t92=t9*t46;
t162=t191*t107;
t221=t162+t92;
t92=t191*t221;
t162=t92+t43;
t43=t18*t162;
t92=t18*t99;
t222=t191*t164;
t225=t222+t92;
t92=t27*t225;
t222=t92+t43;
t43=t18*t102;
t92=t191*t167;
t230=t92+t43;
int_v_list130[13]=t230;
t43=t6*t230;
t92=t43+t222;
t43=t18*t221;
t221=t157+t43;
t43=t166+t221;
t157=t18*t107;
t166=t191*t171;
t221=t166+t157;
t157=t191*t221;
t166=t157+t43;
t43=t191*t166;
t157=t43+t92;
int_v_list330[33]=t157;
t43=t191*t74;
t92=t1*t43;
t166=t119+t92;
t92=t122+t166;
t166=t191*t136;
t221=t76+t166;
t76=t191*t221;
t166=t76+t92;
t76=t9*t166;
t92=t9*t128;
t222=t191*t174;
t230=t222+t92;
t222=t27*t230;
t232=t222+t76;
t76=t9*t131;
t222=t191*t177;
t236=t222+t76;
int_v_list130[12]=t236;
t222=t6*t236;
t236=t222+t232;
t222=t9*t221;
t221=t170+t222;
t222=t176+t221;
t221=t9*t136;
t232=t191*t182;
t239=t232+t221;
t232=t191*t239;
t239=t232+t222;
t222=t191*t239;
t232=t222+t236;
int_v_list330[32]=t232;
t222=t191*t148;
t236=t191*t222;
t239=t147+t236;
t147=t1*t239;
t236=t191*t185;
t242=t151+t236;
t151=t27*t242;
t236=t151+t147;
t147=t191*t188;
t151=t112+t147;
int_v_list130[11]=t151;
t112=t6*t151;
t147=t112+t236;
t112=t1*t222;
t151=t179+t112;
t112=t187+t151;
t151=t191*t192;
t222=t158+t151;
t151=t191*t222;
t158=t151+t112;
t112=t191*t158;
t151=t112+t147;
int_v_list330[31]=t151;
t112=t191*t194;
t147=t27*t112;
t158=t191*t197;
int_v_list130[10]=t158;
t222=t6*t158;
t158=t222+t147;
t147=t191*t200;
t222=t191*t147;
t147=t199+t222;
t199=t191*t147;
t147=t199+t158;
int_v_list330[30]=t147;
t158=t209*t32;
t32=t12*t158;
t199=t209*t34;
int_v_list130[9]=t199;
t222=int_v_oo2zeta12*t199;
t236=t222+t32;
t32=t209*t40;
t40=t191*t32;
t222=t191*t40;
t40=t222+t236;
int_v_list330[29]=t40;
t222=t209*t59;
t59=t12*t222;
t236=t209*t26;
t26=t191*t236;
t243=t1*t26;
t244=t243+t59;
t59=t209*t63;
int_v_list130[8]=t59;
t243=int_v_oo2zeta12*t59;
t245=t243+t244;
t243=t209*t70;
t70=t191*t243;
t244=t1*t236;
t246=t244+t70;
t70=t191*t246;
t246=t70+t245;
int_v_list330[28]=t246;
t70=t209*t87;
t87=t117+t70;
t70=t12*t87;
t117=t209*t91;
t245=t29+t117;
int_v_list130[7]=t245;
t29=int_v_oo2zeta12*t245;
t117=t29+t70;
t29=t209*t97;
t70=t141+t29;
t29=t191*t70;
t97=t191*t29;
t29=t97+t117;
int_v_list330[27]=t29;
t97=t209*t55;
t117=t191*t97;
t141=t209*t7;
t7=t1*t141;
t247=t7+t117;
t117=t9*t247;
t248=t209*t113;
t113=t12*t248;
t249=t113+t117;
t113=t209*t118;
int_v_list130[6]=t113;
t117=int_v_oo2zeta12*t113;
t250=t117+t249;
t117=t9*t97;
t249=t209*t126;
t126=t191*t249;
t251=t126+t117;
t117=t191*t251;
t126=t117+t250;
int_v_list330[26]=t126;
t117=t209*t83;
t83=t195+t117;
t117=t191*t83;
t195=t1*t117;
t250=t209*t140;
t140=t1*t49;
t251=t140+t250;
t140=t12*t251;
t250=t140+t195;
t140=t209*t142;
t195=t1*t52;
t252=t195+t140;
int_v_list130[5]=t252;
t140=int_v_oo2zeta12*t252;
t195=t140+t250;
t140=t1*t83;
t250=t209*t146;
t146=t1*t55;
t55=t146+t250;
t146=t191*t55;
t250=t146+t140;
t140=t191*t250;
t146=t140+t195;
int_v_list330[25]=t146;
t140=t209*t152;
t152=t81+t140;
t81=t12*t152;
t140=t209*t155;
t195=t85+t140;
int_v_list130[4]=t195;
t85=int_v_oo2zeta12*t195;
t140=t85+t81;
t81=t209*t161;
t85=t93+t81;
t81=t191*t85;
t93=t191*t81;
t81=t93+t140;
int_v_list330[24]=t81;
t93=t209*t46;
t46=t9*t93;
t140=t209*t107;
t107=t191*t140;
t161=t107+t46;
t46=t18*t161;
t107=t209*t164;
t164=t12*t107;
t250=t164+t46;
t46=t209*t167;
int_v_list130[3]=t46;
t164=int_v_oo2zeta12*t46;
t253=t164+t250;
t164=t18*t140;
t250=t209*t171;
t171=t191*t250;
t254=t171+t164;
t164=t191*t254;
t171=t164+t253;
int_v_list330[23]=t171;
t164=t209*t74;
t253=t2+t164;
t2=t1*t253;
t164=t209*t136;
t136=t48+t164;
t48=t191*t136;
t164=t48+t2;
t2=t9*t164;
t48=t209*t174;
t174=t109+t48;
t48=t12*t174;
t109=t48+t2;
t2=t209*t177;
t48=t110+t2;
int_v_list130[2]=t48;
t2=int_v_oo2zeta12*t48;
t110=t2+t109;
t2=t9*t136;
t109=t209*t182;
t182=t120+t109;
t109=t191*t182;
t120=t109+t2;
t109=t191*t120;
t120=t109+t110;
int_v_list330[22]=t120;
t109=t9*t74;
t74=t209*t148;
t110=t74+t109;
t74=t191*t110;
t109=t1*t74;
t254=t209*t185;
t185=t92+t254;
t92=t12*t185;
t254=t92+t109;
t92=t209*t188;
t109=t76+t92;
int_v_list130[1]=t109;
t76=int_v_oo2zeta12*t109;
t92=t76+t254;
t76=t1*t110;
t254=t209*t192;
t192=t221+t254;
t221=t191*t192;
t254=t221+t76;
t76=t191*t254;
t221=t76+t92;
int_v_list330[21]=t221;
t76=t18*t42;
t92=t209*t194;
t194=t92+t76;
t76=t12*t194;
t92=t18*t134;
t254=t209*t197;
t255=t254+t92;
int_v_list130[0]=t255;
t92=int_v_oo2zeta12*t255;
t254=t92+t76;
t76=t18*t148;
t92=t209*t200;
t148=t92+t76;
t76=t191*t148;
t92=t191*t76;
t76=t92+t254;
int_v_list330[20]=t76;
t92=t209*t32;
t32=t33+t92;
t33=t191*t32;
int_v_list330[19]=t33;
t92=t66+t61;
t61=t209*t243;
t66=t61+t92;
t61=t191*t66;
t92=t209*t236;
t200=t133+t92;
t92=t1*t200;
t133=t92+t61;
int_v_list330[18]=t133;
t61=t89+t244;
t89=t94+t61;
t61=t209*t70;
t70=t61+t89;
t61=t191*t70;
int_v_list330[17]=t61;
t89=t50+t47;
t47=t209*t97;
t50=t47+t89;
t47=t9*t50;
t89=t121+t115;
t94=t209*t249;
t115=t94+t89;
t89=t191*t115;
t94=t89+t47;
int_v_list330[16]=t94;
t47=t75+t7;
t7=t78+t47;
t47=t209*t83;
t75=t47+t7;
t7=t1*t75;
t47=t1*t97;
t78=t138+t47;
t47=t130+t78;
t78=t209*t55;
t55=t78+t47;
t47=t191*t55;
t78=t47+t7;
int_v_list330[15]=t78;
t7=t9*t83;
t47=t154+t7;
t7=t159+t47;
t47=t209*t85;
t83=t47+t7;
t7=t191*t83;
int_v_list330[14]=t7;
t47=t209*t140;
t85=t101+t47;
t47=t18*t85;
t89=t209*t250;
t97=t169+t89;
t89=t191*t97;
t101=t89+t47;
int_v_list330[13]=t101;
t47=t1*t93;
t89=t119+t47;
t47=t122+t89;
t89=t209*t136;
t119=t89+t47;
t47=t9*t119;
t89=t1*t140;
t121=t170+t89;
t89=t176+t121;
t121=t209*t182;
t122=t121+t89;
t89=t191*t122;
t121=t89+t47;
int_v_list330[12]=t121;
t89=t9*t253;
t130=t14+t89;
t14=t19+t130;
t19=t209*t110;
t89=t19+t14;
t14=t1*t89;
t19=t179+t2;
t2=t187+t19;
t19=t209*t192;
t130=t19+t2;
t2=t191*t130;
t19=t2+t14;
int_v_list330[11]=t19;
t2=t18*t110;
t14=t189+t2;
t2=t196+t14;
t14=t209*t148;
t110=t14+t2;
t2=t191*t110;
int_v_list330[10]=t2;
t14=t27*t158;
t136=t6*t199;
t138=t136+t14;
t14=t209*t32;
t32=t14+t138;
int_v_list330[9]=t32;
t14=t27*t222;
t136=t6*t59;
t59=t136+t14;
t14=t209*t66;
t66=t14+t59;
int_v_list330[8]=t66;
t14=t27*t87;
t59=t92+t14;
t14=t6*t245;
t92=t14+t59;
t14=t209*t70;
t59=t14+t92;
int_v_list330[7]=t59;
t14=t27*t248;
t70=t6*t113;
t92=t70+t14;
t14=t209*t115;
t70=t14+t92;
int_v_list330[6]=t70;
t14=t27*t251;
t92=t1*t50;
t113=t92+t14;
t14=t6*t252;
t92=t14+t113;
t14=t209*t55;
t55=t14+t92;
int_v_list330[5]=t55;
t14=t9*t75;
t92=t27*t152;
t113=t92+t14;
t14=t6*t195;
t92=t14+t113;
t14=t209*t83;
t83=t14+t92;
int_v_list330[4]=t83;
t14=t27*t107;
t92=t6*t46;
t46=t92+t14;
t14=t209*t97;
t92=t14+t46;
int_v_list330[3]=t92;
t14=t27*t174;
t46=t1*t85;
t97=t46+t14;
t14=t6*t48;
t46=t14+t97;
t14=t209*t122;
t48=t14+t46;
int_v_list330[2]=t48;
t14=t27*t185;
t46=t47+t14;
t14=t6*t109;
t47=t14+t46;
t14=t209*t130;
t46=t14+t47;
int_v_list330[1]=t46;
t14=t18*t89;
t47=t27*t194;
t97=t47+t14;
t14=t6*t255;
t47=t14+t97;
t14=t209*t110;
t97=t14+t47;
int_v_list330[0]=t97;
t14=t4*int_v_list003[0];
t47=t1*t14;
t109=t12*t16;
t110=t109+t47;
t113=int_v_oo2zeta12*t21;
t115=t113+t110;
t110=t4*t8;
t122=t110+t115;
t110=t9*t122;
t115=t9*t16;
t130=t4*t15;
t136=t130+t115;
t115=t27*t136;
t130=t115+t110;
t110=t9*t21;
t115=t4*t20;
t138=t115+t110;
int_v_list120[17]=t138;
t110=t6*t138;
t115=t110+t130;
t110=t4*t22;
t130=t110+t115;
int_v_list320[59]=t130;
t110=t12*t100;
t115=int_v_oo2zeta12*t103;
t140=t115+t110;
t148=t4*t36;
t154=t148+t140;
t148=t1*t154;
t159=t1*t100;
t169=t4*t49;
t170=t169+t159;
t169=t27*t170;
t176=t169+t148;
t169=t1*t103;
t179=t4*t52;
t182=t179+t169;
int_v_list120[16]=t182;
t179=t6*t182;
t187=t179+t176;
t176=t4*t56;
t179=t176+t187;
int_v_list320[58]=t179;
t176=t12*t129;
t187=int_v_oo2zeta12*t132;
t189=t187+t176;
t192=t4*t67;
t195=t192+t189;
t192=t1*t195;
t196=t1*t129;
t199=t4*t77;
t236=t199+t196;
t199=t27*t236;
t243=t199+t192;
t199=t1*t132;
t244=t4*t80;
t245=t244+t199;
int_v_list120[15]=t245;
t244=t6*t245;
t249=t244+t243;
t243=t4*t84;
t244=t243+t249;
int_v_list320[57]=t244;
t243=t4*t99;
t249=t27*t243;
t250=t4*t102;
int_v_list120[14]=t250;
t252=t6*t250;
t254=t252+t249;
t249=t4*t108;
t252=t249+t254;
int_v_list320[56]=t252;
t249=t4*t128;
t254=t27*t249;
t255=t4*t131;
int_v_list120[13]=t255;
t256=t6*t255;
t257=t256+t254;
t254=t4*t137;
t256=t254+t257;
int_v_list320[55]=t256;
t254=t4*t42;
t257=t27*t254;
t258=t4*t134;
int_v_list120[12]=t258;
t259=t6*t258;
t260=t259+t257;
t257=t4*t150;
t259=t257+t260;
int_v_list320[54]=t259;
t257=t191*t22;
int_v_list320[53]=t257;
t260=t1*t122;
t261=t191*t56;
t262=t261+t260;
int_v_list320[52]=t262;
t261=t191*t84;
int_v_list320[51]=t261;
t263=t9*t154;
t264=t191*t108;
t265=t264+t263;
int_v_list320[50]=t265;
t263=t191*t137;
t264=t192+t263;
int_v_list320[49]=t264;
t192=t191*t150;
int_v_list320[48]=t192;
t263=t209*t22;
int_v_list320[47]=t263;
t266=t209*t56;
int_v_list320[46]=t266;
t56=t209*t84;
t267=t260+t56;
int_v_list320[45]=t267;
t56=t209*t108;
int_v_list320[44]=t56;
t108=t209*t137;
t137=t148+t108;
int_v_list320[43]=t137;
t108=t9*t195;
t148=t209*t150;
t150=t148+t108;
int_v_list320[42]=t150;
t108=t12*t136;
t148=int_v_oo2zeta12*t138;
t138=t148+t108;
t108=t191*t172;
t148=t108+t138;
int_v_list320[41]=t148;
t108=t191*t8;
t172=t1*t108;
t260=t12*t170;
t268=t260+t172;
t172=int_v_oo2zeta12*t182;
t182=t172+t268;
t268=t191*t218;
t218=t268+t182;
int_v_list320[40]=t218;
t182=t12*t236;
t268=int_v_oo2zeta12*t245;
t245=t268+t182;
t269=t191*t60;
t60=t269+t245;
int_v_list320[39]=t60;
t245=t191*t36;
t269=t47+t245;
t245=t9*t269;
t270=t12*t243;
t271=t270+t245;
t245=int_v_oo2zeta12*t250;
t250=t245+t271;
t271=t191*t226;
t226=t271+t250;
int_v_list320[38]=t226;
t250=t191*t67;
t271=t1*t250;
t272=t12*t249;
t273=t272+t271;
t271=int_v_oo2zeta12*t255;
t255=t271+t273;
t273=t191*t227;
t227=t273+t255;
int_v_list320[37]=t227;
t255=t12*t254;
t273=int_v_oo2zeta12*t258;
t258=t273+t255;
t274=t191*t175;
t175=t274+t258;
int_v_list320[36]=t175;
t258=t191*t235;
int_v_list320[35]=t258;
t274=t209*t8;
t8=t1*t274;
t275=t191*t206;
t276=t275+t8;
int_v_list320[34]=t276;
t275=t191*t82;
int_v_list320[33]=t275;
t277=t209*t36;
t36=t9*t277;
t278=t191*t90;
t279=t278+t36;
int_v_list320[32]=t279;
t36=t209*t67;
t67=t47+t36;
t36=t1*t67;
t47=t191*t106;
t278=t47+t36;
int_v_list320[31]=t278;
t36=t191*t241;
int_v_list320[30]=t36;
t47=t209*t235;
t235=t138+t47;
int_v_list320[29]=t235;
t47=t172+t260;
t138=t209*t206;
t172=t138+t47;
int_v_list320[28]=t172;
t47=t182+t8;
t8=t268+t47;
t47=t209*t82;
t82=t47+t8;
int_v_list320[27]=t82;
t8=t245+t270;
t47=t209*t90;
t90=t47+t8;
int_v_list320[26]=t90;
t8=t1*t277;
t47=t272+t8;
t8=t271+t47;
t47=t209*t106;
t106=t47+t8;
int_v_list320[25]=t106;
t8=t9*t67;
t47=t255+t8;
t8=t273+t47;
t47=t209*t241;
t138=t47+t8;
int_v_list320[24]=t138;
t8=t191*t15;
t47=t27*t8;
t182=t191*t20;
int_v_list120[11]=t182;
t206=t6*t182;
t182=t206+t47;
t47=t191*t135;
t135=t47+t182;
int_v_list320[23]=t135;
t47=t191*t49;
t182=t1*t16;
t206=t182+t47;
t47=t27*t206;
t241=t113+t109;
t109=t191*t156;
t113=t109+t241;
t109=t1*t113;
t156=t109+t47;
t47=t191*t52;
t109=t1*t21;
t245=t109+t47;
int_v_list120[10]=t245;
t47=t6*t245;
t245=t47+t156;
t47=t191*t214;
t156=t47+t245;
int_v_list320[22]=t156;
t47=t191*int_v_list003[0];
t214=t1*t47;
t245=t110+t214;
t110=t115+t245;
t115=t191*t201;
t201=t115+t110;
t110=t9*t201;
t115=t9*t100;
t214=t191*t99;
t245=t214+t115;
t115=t27*t245;
t214=t115+t110;
t110=t9*t103;
t115=t191*t102;
t255=t115+t110;
int_v_list120[8]=t255;
t110=t6*t255;
t115=t110+t214;
t110=t191*t162;
t162=t110+t115;
int_v_list320[20]=t162;
t110=t191*t43;
t43=t189+t110;
t110=t1*t43;
t115=t191*t128;
t189=t196+t115;
t115=t27*t189;
t196=t115+t110;
t110=t191*t131;
t115=t199+t110;
int_v_list120[7]=t115;
t110=t6*t115;
t115=t110+t196;
t110=t191*t166;
t166=t110+t115;
int_v_list320[19]=t166;
t110=t191*t42;
t115=t27*t110;
t196=t191*t134;
int_v_list120[6]=t196;
t199=t6*t196;
t196=t199+t115;
t115=t191*t239;
t199=t115+t196;
int_v_list320[18]=t199;
t115=t209*t15;
t15=t12*t115;
t196=t209*t20;
int_v_list120[5]=t196;
t214=int_v_oo2zeta12*t196;
t239=t214+t15;
t15=t191*t26;
t26=t15+t239;
int_v_list320[17]=t26;
t15=t209*t49;
t49=t12*t15;
t214=t191*t141;
t239=t1*t214;
t255=t239+t49;
t49=t209*t52;
int_v_list120[4]=t49;
t239=int_v_oo2zeta12*t49;
t260=t239+t255;
t239=t191*t247;
t247=t239+t260;
int_v_list320[16]=t247;
t239=t209*t77;
t77=t182+t239;
t182=t12*t77;
t239=t209*t80;
t255=t109+t239;
int_v_list120[3]=t255;
t109=int_v_oo2zeta12*t255;
t239=t109+t182;
t109=t191*t117;
t117=t109+t239;
int_v_list320[15]=t117;
t109=t191*t93;
t182=t209*int_v_list003[0];
t239=t1*t182;
t260=t239+t109;
t109=t9*t260;
t268=t209*t99;
t99=t12*t268;
t270=t99+t109;
t99=t209*t102;
int_v_list120[2]=t99;
t109=int_v_oo2zeta12*t99;
t271=t109+t270;
t109=t191*t161;
t161=t109+t271;
int_v_list320[14]=t161;
t109=t191*t253;
t270=t1*t109;
t271=t209*t128;
t128=t159+t271;
t159=t12*t128;
t271=t159+t270;
t159=t209*t131;
t270=t169+t159;
int_v_list120[1]=t270;
t159=int_v_oo2zeta12*t270;
t169=t159+t271;
t159=t191*t164;
t164=t159+t169;
int_v_list320[13]=t164;
t159=t9*t129;
t169=t209*t42;
t42=t169+t159;
t159=t12*t42;
t169=t9*t132;
t271=t209*t134;
t272=t271+t169;
int_v_list120[0]=t272;
t169=int_v_oo2zeta12*t272;
t271=t169+t159;
t159=t191*t74;
t74=t159+t271;
int_v_list320[12]=t74;
t159=t191*t200;
int_v_list320[11]=t159;
t169=t191*t50;
t271=t209*t141;
t141=t241+t271;
t241=t1*t141;
t271=t241+t169;
int_v_list320[10]=t271;
t169=t191*t75;
int_v_list320[9]=t169;
t273=t209*t93;
t93=t140+t273;
t140=t9*t93;
t273=t191*t85;
t280=t273+t140;
int_v_list320[8]=t280;
t140=t176+t239;
t176=t187+t140;
t140=t209*t253;
t187=t140+t176;
t140=t1*t187;
t176=t191*t119;
t239=t176+t140;
int_v_list320[7]=t239;
t140=t191*t89;
int_v_list320[6]=t140;
t176=t27*t115;
t253=t6*t196;
t196=t253+t176;
t176=t209*t200;
t200=t176+t196;
int_v_list320[5]=t200;
t176=t27*t15;
t196=t6*t49;
t49=t196+t176;
t176=t209*t50;
t50=t176+t49;
int_v_list320[4]=t50;
t49=t27*t77;
t176=t241+t49;
t49=t6*t255;
t196=t49+t176;
t49=t209*t75;
t176=t49+t196;
int_v_list320[3]=t176;
t49=t27*t268;
t196=t6*t99;
t99=t196+t49;
t49=t209*t85;
t85=t49+t99;
int_v_list320[2]=t85;
t49=t27*t128;
t99=t1*t93;
t196=t99+t49;
t49=t6*t270;
t99=t49+t196;
t49=t209*t119;
t119=t49+t99;
int_v_list320[1]=t119;
t49=t9*t187;
t99=t27*t42;
t196=t99+t49;
t49=t6*t272;
t99=t49+t196;
t49=t209*t89;
t196=t49+t99;
int_v_list320[0]=t196;
t49=t12*int_v_list002[0];
t99=int_v_oo2zeta12*int_v_list001[0];
t241=t99+t49;
t49=t4*t14;
t99=t49+t241;
t49=t1*t99;
t99=t1*int_v_list002[0];
t253=t4*t16;
t255=t253+t99;
t253=t27*t255;
t270=t253+t49;
t253=t1*int_v_list001[0];
t272=t4*t21;
t273=t272+t253;
double**restrictxx int_v_list11=int_v_list1[1];
double*restrictxx int_v_list110=int_v_list11[0];
int_v_list110[8]=t273;
t272=t6*t273;
t281=t272+t270;
t270=t4*t122;
t272=t270+t281;
double**restrictxx int_v_list31=int_v_list3[1];
double*restrictxx int_v_list310=int_v_list31[0];
int_v_list310[29]=t272;
t270=t4*t100;
t281=t27*t270;
t282=t4*t103;
int_v_list110[7]=t282;
t283=t6*t282;
t284=t283+t281;
t281=t4*t154;
t283=t281+t284;
int_v_list310[28]=t283;
t281=t4*t129;
t284=t27*t281;
t285=t4*t132;
int_v_list110[6]=t285;
t286=t6*t285;
t287=t286+t284;
t284=t4*t195;
t286=t284+t287;
int_v_list310[27]=t286;
t284=t191*t122;
int_v_list310[26]=t284;
t287=t191*t154;
t288=t49+t287;
int_v_list310[25]=t288;
t287=t191*t195;
int_v_list310[24]=t287;
t289=t209*t122;
int_v_list310[23]=t289;
t290=t209*t154;
int_v_list310[22]=t290;
t154=t209*t195;
t195=t49+t154;
int_v_list310[21]=t195;
t49=t12*t255;
t154=int_v_oo2zeta12*t273;
t273=t154+t49;
t49=t191*t108;
t108=t49+t273;
int_v_list310[20]=t108;
t49=t191*t14;
t154=t1*t49;
t49=t12*t270;
t291=t49+t154;
t154=int_v_oo2zeta12*t282;
t282=t154+t291;
t291=t191*t269;
t269=t291+t282;
int_v_list310[19]=t269;
t282=t12*t281;
t291=int_v_oo2zeta12*t285;
t285=t291+t282;
t292=t191*t250;
t250=t292+t285;
int_v_list310[18]=t250;
t285=t191*t274;
int_v_list310[17]=t285;
t292=t209*t14;
t14=t1*t292;
t292=t191*t277;
t293=t292+t14;
int_v_list310[16]=t293;
t292=t191*t67;
int_v_list310[15]=t292;
t294=t209*t274;
t274=t273+t294;
int_v_list310[14]=t274;
t273=t154+t49;
t49=t209*t277;
t154=t49+t273;
int_v_list310[13]=t154;
t49=t282+t14;
t14=t291+t49;
t49=t209*t67;
t67=t49+t14;
int_v_list310[12]=t67;
t14=t191*t16;
t49=t27*t14;
t273=t191*t21;
int_v_list110[5]=t273;
t277=t6*t273;
t273=t277+t49;
t49=t191*t113;
t113=t49+t273;
int_v_list310[11]=t113;
t49=t191*t100;
t273=t99+t49;
t49=t27*t273;
t277=t191*t47;
t47=t241+t277;
t277=t1*t47;
t47=t277+t49;
t49=t191*t103;
t277=t253+t49;
int_v_list110[4]=t277;
t49=t6*t277;
t277=t49+t47;
t47=t191*t201;
t49=t47+t277;
int_v_list310[10]=t49;
t47=t191*t129;
t201=t27*t47;
t277=t191*t132;
int_v_list110[3]=t277;
t282=t6*t277;
t277=t282+t201;
t201=t191*t43;
t43=t201+t277;
int_v_list310[9]=t43;
t201=t209*t16;
t16=t12*t201;
t277=t209*t21;
int_v_list110[2]=t277;
t282=int_v_oo2zeta12*t277;
t291=t282+t16;
t16=t191*t214;
t214=t16+t291;
int_v_list310[8]=t214;
t16=t209*t100;
t100=t12*t16;
t282=t191*t182;
t291=t1*t282;
t282=t291+t100;
t100=t209*t103;
int_v_list110[1]=t100;
t291=int_v_oo2zeta12*t100;
t294=t291+t282;
t282=t191*t260;
t260=t282+t294;
int_v_list310[7]=t260;
t282=t209*t129;
t129=t99+t282;
t99=t12*t129;
t282=t209*t132;
t291=t253+t282;
int_v_list110[0]=t291;
t253=int_v_oo2zeta12*t291;
t282=t253+t99;
t99=t191*t109;
t109=t99+t282;
int_v_list310[6]=t109;
t99=t191*t141;
int_v_list310[5]=t99;
t253=t191*t93;
t282=t209*t182;
t182=t241+t282;
t241=t1*t182;
t182=t241+t253;
int_v_list310[4]=t182;
t253=t191*t187;
int_v_list310[3]=t253;
t282=t27*t201;
t294=t6*t277;
t277=t294+t282;
t282=t209*t141;
t141=t282+t277;
int_v_list310[2]=t141;
t277=t27*t16;
t282=t6*t100;
t100=t282+t277;
t277=t209*t93;
t93=t277+t100;
int_v_list310[1]=t93;
t100=t27*t129;
t27=t241+t100;
t100=t6*t291;
t6=t100+t27;
t27=t209*t187;
t100=t27+t6;
int_v_list310[0]=t100;
t6=t18*t136;
t27=t12*t34;
t34=t27+t6;
t6=t28*t21;
t241=t3*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t277=t5*int_v_list000[0];
t282=t277+t241;
double**restrictxx int_v_list01=int_v_list0[1];
double*restrictxx int_v_list010=int_v_list01[0];
int_v_list010[2]=t282;
t241=t30*t282;
t277=t241+t6;
t6=t3*t20;
t241=t6+t277;
t6=t11*int_v_list001[0];
t277=int_v_oo2zeta34*int_v_list000[0];
t291=t277+t6;
t6=t3*t21;
t3=t6+t291;
t6=t5*t282;
t277=t6+t3;
double**restrictxx int_v_list02=int_v_list0[2];
double*restrictxx int_v_list020=int_v_list02[0];
int_v_list020[5]=t277;
t3=t5*t277;
t5=t3+t241;
double**restrictxx int_v_list03=int_v_list0[3];
double*restrictxx int_v_list030=int_v_list03[0];
int_v_list030[9]=t5;
t3=int_v_oo2zeta12*t5;
t5=t3+t34;
t6=t4*t31;
t34=t6+t5;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list23=int_v_list2[3];
double*restrictxx int_v_list230=int_v_list23[0];
int_v_list230[59]=t34;
t5=t35*t22;
t6=t9*t255;
t241=t12*t20;
t294=t241+t6;
t6=int_v_oo2zeta12*t277;
t295=t6+t294;
t294=t4*t136;
t296=t294+t295;
double**restrictxx int_v_list22=int_v_list2[2];
double*restrictxx int_v_list220=int_v_list22[0];
int_v_list220[35]=t296;
t294=t44*t296;
t295=t294+t5;
int_v_list230[58]=t295;
t5=t64*t22;
t22=t72*t296;
t294=t22+t5;
int_v_list230[57]=t294;
t5=t1*t243;
t22=t12*t118;
t118=t22+t5;
t296=t11*t21;
t297=int_v_oo2zeta34*t282;
t298=t297+t296;
t296=t35*t52;
t297=t296+t298;
t296=t35*t21;
t299=t44*t282;
t300=t299+t296;
int_v_list020[4]=t300;
t296=t44*t300;
t299=t296+t297;
int_v_list030[6]=t299;
t296=int_v_oo2zeta12*t299;
t297=t296+t118;
t118=t4*t111;
t299=t118+t297;
int_v_list230[56]=t299;
t118=t35*t84;
t84=t64*t122;
t297=t4*int_v_list002[0];
t301=t1*t297;
t297=t12*t21;
t302=t297+t301;
t303=int_v_oo2zeta12*t282;
t304=t303+t302;
t302=t4*t255;
t305=t302+t304;
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t305;
t302=t72*t305;
t304=t302+t84;
int_v_list220[33]=t304;
t84=t44*t304;
t302=t84+t118;
int_v_list230[55]=t302;
t84=t1*t254;
t118=t12*t155;
t155=t118+t84;
t304=t64*t80;
t306=t298+t304;
t298=t64*t21;
t21=t72*t282;
t282=t21+t298;
int_v_list020[3]=t282;
t21=t72*t282;
t298=t21+t306;
int_v_list030[4]=t298;
t21=int_v_oo2zeta12*t298;
t298=t21+t155;
t155=t4*t153;
t304=t155+t298;
int_v_list230[54]=t304;
t155=t12*t167;
t167=t28*t103;
t298=t35*int_v_list001[0];
t306=t44*int_v_list000[0];
t307=t306+t298;
int_v_list010[1]=t307;
t298=t30*t307;
t306=t298+t167;
t167=t35*t102;
t298=t167+t306;
t167=t35*t103;
t306=t291+t167;
t167=t44*t307;
t308=t167+t306;
int_v_list020[2]=t308;
t167=t44*t308;
t306=t167+t298;
int_v_list030[3]=t306;
t167=int_v_oo2zeta12*t306;
t298=t167+t155;
t306=t4*t125;
t309=t306+t298;
int_v_list230[53]=t309;
t306=t12*t177;
t177=t11*t132;
t11=t64*int_v_list001[0];
t310=t72*int_v_list000[0];
t311=t310+t11;
int_v_list010[0]=t311;
t11=int_v_oo2zeta34*t311;
t310=t11+t177;
t11=t35*t131;
t177=t11+t310;
t11=t35*t132;
t310=t44*t311;
t312=t310+t11;
int_v_list020[1]=t312;
t11=t44*t312;
t310=t11+t177;
int_v_list030[2]=t310;
t11=int_v_oo2zeta12*t310;
t177=t11+t306;
t310=t4*t168;
t313=t310+t177;
int_v_list230[52]=t313;
t177=t12*t188;
t188=t35*t134;
t310=t64*t132;
t314=t291+t310;
t291=t72*t311;
t310=t291+t314;
int_v_list020[0]=t310;
t291=t44*t310;
t314=t291+t188;
int_v_list030[1]=t314;
t188=int_v_oo2zeta12*t314;
t291=t188+t177;
t314=t4*t178;
t315=t314+t291;
int_v_list230[51]=t315;
t291=t12*t197;
t197=t28*t132;
t28=t30*t311;
t30=t28+t197;
t28=t64*t134;
t197=t28+t30;
t28=t72*t310;
t30=t28+t197;
int_v_list030[0]=t30;
t28=int_v_oo2zeta12*t30;
t30=t28+t291;
t197=t4*t183;
t314=t197+t30;
int_v_list230[50]=t314;
t197=t191*t31;
int_v_list230[49]=t197;
t316=t1*t136;
t317=t191*t58;
t318=t317+t316;
int_v_list230[48]=t318;
t317=t191*t86;
int_v_list230[47]=t317;
t319=t191*t111;
t320=t9*t170;
t321=t320+t319;
int_v_list230[46]=t321;
t319=t1*t236;
t320=t191*t139;
t322=t320+t319;
int_v_list230[45]=t322;
t319=t191*t153;
int_v_list230[44]=t319;
t320=t18*t243;
t323=t191*t125;
t324=t323+t320;
int_v_list230[43]=t324;
t320=t9*t249;
t323=t191*t168;
t325=t323+t320;
int_v_list230[42]=t325;
t323=t191*t178;
t326=t84+t323;
int_v_list230[41]=t326;
t84=t191*t183;
int_v_list230[40]=t84;
t323=t209*t31;
int_v_list230[39]=t323;
t31=t209*t58;
int_v_list230[38]=t31;
t58=t209*t86;
t86=t316+t58;
int_v_list230[37]=t86;
t58=t209*t111;
int_v_list230[36]=t58;
t111=t209*t139;
t139=t1*t170;
t316=t139+t111;
int_v_list230[35]=t316;
t111=t209*t153;
t139=t9*t236;
t153=t139+t111;
int_v_list230[34]=t153;
t111=t209*t125;
int_v_list230[33]=t111;
t125=t209*t168;
t139=t5+t125;
int_v_list230[32]=t139;
t5=t209*t178;
t125=t320+t5;
int_v_list230[31]=t125;
t5=t18*t254;
t168=t209*t183;
t178=t168+t5;
int_v_list230[30]=t178;
t5=t3+t27;
t3=t191*t23;
t23=t3+t5;
int_v_list230[29]=t23;
t3=t1*t8;
t27=t12*t63;
t63=t27+t3;
t3=t35*t20;
t168=t44*t277;
t183=t168+t3;
int_v_list030[8]=t183;
t3=int_v_oo2zeta12*t183;
t168=t3+t63;
t63=t191*t124;
t124=t63+t168;
int_v_list230[28]=t124;
t63=t12*t91;
t91=t64*t20;
t20=t72*t277;
t64=t20+t91;
int_v_list030[7]=t64;
t20=int_v_oo2zeta12*t64;
t64=t20+t63;
t72=t191*t10;
t10=t72+t64;
int_v_list230[27]=t10;
t64=t9*t206;
t72=t22+t64;
t64=t296+t72;
t72=t191*t217;
t91=t72+t64;
int_v_list230[26]=t91;
t64=t9*t57;
t72=t35*t186;
t168=t72+t64;
t64=t12*t80;
t72=int_v_oo2zeta12*t282;
t183=t72+t64;
t186=t191*t57;
t57=t186+t183;
int_v_list220[15]=t57;
t183=t44*t57;
t57=t183+t168;
int_v_list230[25]=t57;
t168=t21+t118;
t183=t191*t25;
t25=t183+t168;
int_v_list230[24]=t25;
t168=t18*t245;
t183=t155+t168;
t155=t167+t183;
t167=t191*t225;
t168=t167+t155;
int_v_list230[23]=t168;
t155=t9*t189;
t167=t306+t155;
t155=t11+t167;
t167=t191*t230;
t183=t167+t155;
int_v_list230[22]=t183;
t155=t1*t110;
t167=t177+t155;
t155=t188+t167;
t167=t191*t242;
t177=t167+t155;
int_v_list230[21]=t177;
t155=t191*t112;
t112=t30+t155;
int_v_list230[20]=t112;
t30=t191*t158;
int_v_list230[19]=t30;
t155=t191*t222;
t167=t1*t115;
t186=t167+t155;
int_v_list230[18]=t186;
t155=t191*t87;
int_v_list230[17]=t155;
t188=t9*t15;
t217=t191*t248;
t225=t217+t188;
int_v_list230[16]=t225;
t188=t1*t77;
t217=t191*t251;
t230=t217+t188;
int_v_list230[15]=t230;
t188=t191*t152;
int_v_list230[14]=t188;
t217=t18*t268;
t242=t191*t107;
t251=t242+t217;
int_v_list230[13]=t251;
t217=t9*t128;
t242=t191*t174;
t277=t242+t217;
int_v_list230[12]=t277;
t217=t1*t42;
t242=t191*t185;
t185=t242+t217;
int_v_list230[11]=t185;
t217=t191*t194;
int_v_list230[10]=t217;
t242=t209*t158;
t158=t5+t242;
int_v_list230[9]=t158;
t5=t3+t27;
t3=t209*t222;
t27=t3+t5;
int_v_list230[8]=t27;
t3=t63+t167;
t5=t20+t3;
t3=t209*t87;
t20=t3+t5;
int_v_list230[7]=t20;
t3=t296+t22;
t5=t209*t248;
t22=t5+t3;
int_v_list230[6]=t22;
t3=t35*t75;
t5=t1*t201;
t63=t64+t5;
t64=t72+t63;
t63=t209*t77;
t72=t63+t64;
int_v_list220[3]=t72;
t63=t44*t72;
t64=t63+t3;
int_v_list230[5]=t64;
t3=t9*t77;
t63=t118+t3;
t3=t21+t63;
t21=t209*t152;
t63=t21+t3;
int_v_list230[4]=t63;
t3=t209*t107;
t21=t298+t3;
int_v_list230[3]=t21;
t3=t1*t268;
t72=t306+t3;
t3=t11+t72;
t11=t209*t174;
t72=t11+t3;
int_v_list230[2]=t72;
t3=t35*t89;
t11=t9*t129;
t75=t12*t134;
t87=t75+t11;
t11=int_v_oo2zeta12*t310;
t89=t11+t87;
t87=t209*t42;
t107=t87+t89;
int_v_list220[0]=t107;
t87=t44*t107;
t89=t87+t3;
int_v_list230[1]=t89;
t3=t18*t42;
t18=t291+t3;
t3=t28+t18;
t18=t209*t194;
t28=t18+t3;
int_v_list230[0]=t28;
t3=t35*t122;
t18=t44*t305;
t87=t18+t3;
int_v_list220[34]=t87;
t3=t12*t102;
t18=int_v_oo2zeta12*t308;
t102=t18+t3;
t107=t4*t243;
t118=t107+t102;
int_v_list220[32]=t118;
t107=t12*t131;
t122=int_v_oo2zeta12*t312;
t131=t122+t107;
t134=t4*t249;
t152=t134+t131;
int_v_list220[31]=t152;
t131=t11+t75;
t11=t4*t254;
t75=t11+t131;
int_v_list220[30]=t75;
t11=t191*t136;
int_v_list220[29]=t11;
t134=t1*t255;
t167=t191*t170;
t174=t167+t134;
int_v_list220[28]=t174;
t167=t191*t236;
int_v_list220[27]=t167;
t194=t9*t270;
t222=t191*t243;
t242=t222+t194;
int_v_list220[26]=t242;
t194=t191*t249;
t222=t1*t281;
t248=t222+t194;
int_v_list220[25]=t248;
t194=t191*t254;
int_v_list220[24]=t194;
t222=t209*t136;
int_v_list220[23]=t222;
t136=t209*t170;
int_v_list220[22]=t136;
t170=t209*t236;
t236=t134+t170;
int_v_list220[21]=t236;
t134=t209*t243;
int_v_list220[20]=t134;
t170=t209*t249;
t243=t1*t270;
t249=t243+t170;
int_v_list220[19]=t249;
t170=t9*t281;
t243=t209*t254;
t254=t243+t170;
int_v_list220[18]=t254;
t170=t6+t241;
t6=t191*t8;
t8=t6+t170;
int_v_list220[17]=t8;
t6=t1*t14;
t241=t12*t52;
t52=t241+t6;
t6=int_v_oo2zeta12*t300;
t243=t6+t52;
t52=t191*t206;
t206=t52+t243;
int_v_list220[16]=t206;
t52=t9*t273;
t243=t3+t52;
t3=t18+t243;
t18=t191*t245;
t52=t18+t3;
int_v_list220[14]=t52;
t3=t1*t47;
t18=t107+t3;
t3=t122+t18;
t18=t191*t189;
t107=t18+t3;
int_v_list220[13]=t107;
t3=t191*t110;
t18=t131+t3;
int_v_list220[12]=t18;
t3=t191*t115;
int_v_list220[11]=t3;
t110=t191*t15;
t122=t5+t110;
int_v_list220[10]=t122;
t5=t191*t77;
int_v_list220[9]=t5;
t77=t9*t16;
t9=t191*t268;
t110=t9+t77;
int_v_list220[8]=t110;
t9=t1*t129;
t77=t191*t128;
t128=t77+t9;
int_v_list220[7]=t128;
t9=t191*t42;
int_v_list220[6]=t9;
t42=t209*t115;
t77=t170+t42;
int_v_list220[5]=t77;
t42=t6+t241;
t6=t209*t15;
t15=t6+t42;
int_v_list220[4]=t15;
t6=t209*t268;
t42=t102+t6;
int_v_list220[2]=t42;
t6=t35*t187;
t102=t209*int_v_list002[0];
t115=t1*t102;
t102=t12*t132;
t131=t102+t115;
t132=int_v_oo2zeta12*t311;
t170=t132+t131;
t131=t209*t129;
t187=t131+t170;
int_v_list210[0]=t187;
t131=t44*t187;
t170=t131+t6;
int_v_list220[1]=t170;
t6=t12*t103;
t12=int_v_oo2zeta12*t307;
t103=t12+t6;
t131=t4*t270;
t187=t131+t103;
int_v_list210[16]=t187;
t131=t132+t102;
t102=t4*t281;
t4=t102+t131;
int_v_list210[15]=t4;
t102=t191*t255;
int_v_list210[14]=t102;
t132=t191*t270;
t189=t301+t132;
int_v_list210[13]=t189;
t132=t191*t281;
int_v_list210[12]=t132;
t241=t209*t255;
int_v_list210[11]=t241;
t243=t209*t270;
int_v_list210[10]=t243;
t245=t209*t281;
t255=t301+t245;
int_v_list210[9]=t255;
t245=t303+t297;
t268=t191*t14;
t14=t268+t245;
int_v_list210[8]=t14;
t268=t191*int_v_list002[0];
t270=t1*t268;
t268=t6+t270;
t6=t12+t268;
t12=t191*t273;
t268=t12+t6;
int_v_list210[7]=t268;
t6=t191*t47;
t12=t131+t6;
int_v_list210[6]=t12;
t6=t191*t201;
int_v_list210[5]=t6;
t47=t191*t16;
t131=t115+t47;
int_v_list210[4]=t131;
t47=t191*t129;
int_v_list210[3]=t47;
t115=t209*t201;
t129=t245+t115;
int_v_list210[2]=t129;
t115=t209*t16;
t16=t103+t115;
int_v_list210[1]=t16;
t103=t1*t80;
t1=t191*t142;
t115=t1+t103;
int_v_list130[15]=t115;
t1=t35*t80;
t35=t44*t282;
t44=t35+t1;
int_v_list030[5]=t44;
return 1;}
�����������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i0322.cc������������������������������������������������������0000644�0013352�0000144�00000054670�07713556646�020142� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i0322(){
/* the cost is 1260 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
double t125;
double t126;
double t127;
double t128;
double t129;
double t130;
double t131;
double t132;
double t133;
double t134;
double t135;
double t136;
double t137;
double t138;
double t139;
double t140;
double t141;
double t142;
double t143;
double t144;
double t145;
double t146;
double t147;
double t148;
double t149;
double t150;
double t151;
double t152;
double t153;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=int_v_p120-int_v_r10;
double*restrictxx int_v_list002=int_v_list00[2];
t4=t3*int_v_list002[0];
t5=t4+t2;
t2=0.5*int_v_ooze;
t4=t2*t5;
t5=int_v_W0-int_v_p340;
t6=t5*int_v_list003[0];
t7=int_v_p340-int_v_r30;
t8=t7*int_v_list002[0];
t9=t8+t6;
t6=int_v_zeta34*int_v_ooze;
t8=int_v_oo2zeta12*t6;
t6=(-1)*t8;
t8=t6*t9;
t10=t8+t4;
t11=t5*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t12=t7*int_v_list001[0];
t13=t12+t11;
t11=int_v_oo2zeta12*t13;
t12=t11+t10;
t10=t2*int_v_list003[0];
double*restrictxx int_v_list004=int_v_list00[4];
t14=t5*int_v_list004[0];
t15=t7*int_v_list003[0];
t16=t15+t14;
t14=t1*t16;
t15=t14+t10;
t14=t3*t9;
t17=t14+t15;
t14=t1*t17;
t15=t14+t12;
t12=t2*int_v_list002[0];
t14=t1*t9;
t18=t14+t12;
t14=t3*t13;
t19=t14+t18;
t14=t3*t19;
t18=t14+t15;
t14=int_v_ooze*2;
t15=0.5*t14;
t20=t15*t18;
t21=t15*t9;
t22=int_v_zeta12*int_v_ooze;
t23=int_v_oo2zeta34*t22;
t22=t23*(-1);
t23=t22*int_v_list003[0];
t24=int_v_oo2zeta34*int_v_list002[0];
t25=t24+t23;
t23=t5*t16;
t24=t23+t25;
t23=t7*t9;
t26=t23+t24;
t23=t1*t26;
t24=t23+t21;
t21=t22*int_v_list002[0];
t23=int_v_oo2zeta34*int_v_list001[0];
t27=t23+t21;
t21=t5*t9;
t23=t21+t27;
t21=t7*t13;
t28=t21+t23;
t21=t3*t28;
t23=t21+t24;
t21=int_v_zeta34*t14;
t14=int_v_oo2zeta12*t21;
t21=(-1)*t14;
t14=t21*t23;
t24=t14+t20;
t14=t15*t13;
t20=t1*t28;
t29=t20+t14;
t14=t22*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t20=int_v_oo2zeta34*int_v_list000[0];
t30=t20+t14;
t14=t5*t13;
t20=t14+t30;
t14=t5*int_v_list001[0];
t31=t7*int_v_list000[0];
t32=t31+t14;
t14=t7*t32;
t31=t14+t20;
double**restrictxx int_v_list02=int_v_list0[2];
double*restrictxx int_v_list020=int_v_list02[0];
int_v_list020[5]=t31;
t14=t3*t31;
t20=t14+t29;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list12=int_v_list1[2];
double*restrictxx int_v_list120=int_v_list12[0];
int_v_list120[17]=t20;
t14=int_v_oo2zeta12*2;
t29=t14*t20;
t33=t29+t24;
t24=t15*t17;
t29=t6*t26;
t34=t29+t24;
t24=int_v_oo2zeta12*t28;
t35=t24+t34;
t34=t15*t16;
t36=t22*int_v_list004[0];
t22=int_v_oo2zeta34*int_v_list003[0];
t37=t22+t36;
double*restrictxx int_v_list005=int_v_list00[5];
t22=t5*int_v_list005[0];
t36=t7*int_v_list004[0];
t38=t36+t22;
t22=t5*t38;
t5=t22+t37;
t22=t7*t16;
t7=t22+t5;
t5=t1*t7;
t22=t5+t34;
t5=t3*t26;
t34=t5+t22;
t5=t1*t34;
t22=t5+t35;
t5=t3*t23;
t35=t5+t22;
t5=t1*t35;
t22=t5+t33;
t5=t15*t19;
t33=t6*t28;
t36=t33+t5;
t5=int_v_oo2zeta12*t31;
t39=t5+t36;
t36=t1*t23;
t40=t36+t39;
t36=t3*t20;
t39=t36+t40;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list22=int_v_list2[2];
double*restrictxx int_v_list220=int_v_list22[0];
int_v_list220[35]=t39;
t36=t3*t39;
t40=t36+t22;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list32=int_v_list3[2];
double*restrictxx int_v_list320=int_v_list32[0];
int_v_list320[59]=t40;
t22=int_v_W2-int_v_p342;
t36=t22*int_v_list003[0];
t41=int_v_p342-int_v_r32;
t42=t41*int_v_list002[0];
t43=t42+t36;
t36=t6*t43;
t42=t22*int_v_list002[0];
t44=t41*int_v_list001[0];
t45=t44+t42;
t42=int_v_oo2zeta12*t45;
t44=t42+t36;
t46=t22*int_v_list004[0];
t47=t41*int_v_list003[0];
t48=t47+t46;
t46=t1*t48;
t47=t3*t43;
t49=t47+t46;
t46=t1*t49;
t47=t46+t44;
t46=t1*t43;
t50=t3*t45;
t51=t50+t46;
t46=t3*t51;
t50=t46+t47;
t46=t2*t50;
t47=t22*t17;
t52=t41*t19;
t53=t52+t47;
t47=t21*t53;
t52=t47+t46;
t47=t2*t45;
t54=t22*t9;
t55=t41*t13;
t56=t55+t54;
t54=t1*t56;
t55=t54+t47;
t54=t22*t13;
t57=t41*t32;
t58=t57+t54;
int_v_list020[4]=t58;
t54=t3*t58;
t57=t54+t55;
int_v_list120[16]=t57;
t54=t14*t57;
t55=t54+t52;
t52=t2*t49;
t54=t22*t16;
t59=t41*t9;
t60=t59+t54;
t54=t6*t60;
t59=t54+t52;
t61=int_v_oo2zeta12*t56;
t62=t61+t59;
t59=t2*t48;
t63=t22*t38;
t64=t41*t16;
t65=t64+t63;
t63=t1*t65;
t64=t63+t59;
t63=t3*t60;
t66=t63+t64;
t63=t1*t66;
t64=t63+t62;
t62=t3*t53;
t63=t62+t64;
t62=t1*t63;
t64=t62+t55;
t55=t2*t51;
t62=t6*t56;
t67=t62+t55;
t68=int_v_oo2zeta12*t58;
t69=t68+t67;
t67=t1*t53;
t70=t67+t69;
t67=t3*t57;
t69=t67+t70;
int_v_list220[34]=t69;
t67=t3*t69;
t70=t67+t64;
int_v_list320[58]=t70;
t64=int_v_W1-int_v_p341;
t67=t64*int_v_list003[0];
t71=int_v_p341-int_v_r31;
t72=t71*int_v_list002[0];
t73=t72+t67;
t67=t6*t73;
t72=t64*int_v_list002[0];
t74=t71*int_v_list001[0];
t75=t74+t72;
t72=int_v_oo2zeta12*t75;
t74=t72+t67;
t76=t64*int_v_list004[0];
t77=t71*int_v_list003[0];
t78=t77+t76;
t76=t1*t78;
t77=t3*t73;
t79=t77+t76;
t76=t1*t79;
t77=t76+t74;
t76=t1*t73;
t80=t3*t75;
t81=t80+t76;
t76=t3*t81;
t80=t76+t77;
t76=t2*t80;
t77=t64*t17;
t82=t71*t19;
t83=t82+t77;
t77=t21*t83;
t82=t77+t76;
t77=t2*t75;
t84=t64*t9;
t85=t71*t13;
t86=t85+t84;
t84=t1*t86;
t85=t84+t77;
t84=t64*t13;
t87=t71*t32;
t32=t87+t84;
int_v_list020[3]=t32;
t84=t3*t32;
t87=t84+t85;
int_v_list120[15]=t87;
t84=t14*t87;
t85=t84+t82;
t82=t2*t79;
t84=t64*t16;
t88=t71*t9;
t89=t88+t84;
t84=t6*t89;
t88=t84+t82;
t90=int_v_oo2zeta12*t86;
t91=t90+t88;
t88=t2*t78;
t92=t64*t38;
t38=t71*t16;
t93=t38+t92;
t38=t1*t93;
t92=t38+t88;
t38=t3*t89;
t94=t38+t92;
t38=t1*t94;
t92=t38+t91;
t38=t3*t83;
t91=t38+t92;
t38=t1*t91;
t92=t38+t85;
t38=t2*t81;
t85=t6*t86;
t95=t85+t38;
t96=int_v_oo2zeta12*t32;
t97=t96+t95;
t95=t1*t83;
t98=t95+t97;
t95=t3*t87;
t97=t95+t98;
int_v_list220[33]=t97;
t95=t3*t97;
t98=t95+t92;
int_v_list320[57]=t98;
t92=t22*t48;
t95=t25+t92;
t92=t41*t43;
t99=t92+t95;
t92=t1*t99;
t95=t22*t43;
t100=t27+t95;
t95=t41*t45;
t101=t95+t100;
t95=t3*t101;
t100=t95+t92;
t92=t21*t100;
t95=t1*t101;
t102=t22*t45;
t103=t30+t102;
t102=t22*int_v_list001[0];
t104=t41*int_v_list000[0];
t105=t104+t102;
t102=t41*t105;
t104=t102+t103;
int_v_list020[2]=t104;
t102=t3*t104;
t103=t102+t95;
int_v_list120[14]=t103;
t95=t14*t103;
t102=t95+t92;
t92=t6*t99;
t95=int_v_oo2zeta12*t101;
t105=t95+t92;
t106=t22*int_v_list005[0];
t107=t41*int_v_list004[0];
t108=t107+t106;
t106=t22*t108;
t107=t37+t106;
t106=t41*t48;
t108=t106+t107;
t106=t1*t108;
t107=t3*t99;
t109=t107+t106;
t106=t1*t109;
t107=t106+t105;
t106=t3*t100;
t110=t106+t107;
t106=t1*t110;
t107=t106+t102;
t102=t6*t101;
t106=int_v_oo2zeta12*t104;
t111=t106+t102;
t112=t1*t100;
t113=t112+t111;
t112=t3*t103;
t114=t112+t113;
int_v_list220[32]=t114;
t112=t3*t114;
t113=t112+t107;
int_v_list320[56]=t113;
t107=t22*t78;
t112=t41*t73;
t115=t112+t107;
t107=t1*t115;
t112=t22*t73;
t116=t41*t75;
t117=t116+t112;
t112=t3*t117;
t116=t112+t107;
t107=t21*t116;
t112=t1*t117;
t118=t22*t75;
t119=t64*int_v_list001[0];
t120=t71*int_v_list000[0];
t121=t120+t119;
t119=t41*t121;
t120=t119+t118;
int_v_list020[1]=t120;
t118=t3*t120;
t119=t118+t112;
int_v_list120[13]=t119;
t112=t14*t119;
t118=t112+t107;
t107=t6*t115;
t112=int_v_oo2zeta12*t117;
t122=t112+t107;
t123=t64*int_v_list005[0];
t124=t71*int_v_list004[0];
t125=t124+t123;
t123=t22*t125;
t124=t41*t78;
t126=t124+t123;
t123=t1*t126;
t124=t3*t115;
t127=t124+t123;
t123=t1*t127;
t124=t123+t122;
t122=t3*t116;
t123=t122+t124;
t122=t1*t123;
t124=t122+t118;
t118=t6*t117;
t122=int_v_oo2zeta12*t120;
t128=t122+t118;
t129=t1*t116;
t130=t129+t128;
t128=t3*t119;
t129=t128+t130;
int_v_list220[31]=t129;
t128=t3*t129;
t130=t128+t124;
int_v_list320[55]=t130;
t124=t64*t78;
t128=t25+t124;
t25=t71*t73;
t124=t25+t128;
t25=t1*t124;
t128=t64*t73;
t131=t27+t128;
t27=t71*t75;
t128=t27+t131;
t27=t3*t128;
t131=t27+t25;
t25=t21*t131;
t27=t1*t128;
t132=t64*t75;
t133=t30+t132;
t30=t71*t121;
t121=t30+t133;
int_v_list020[0]=t121;
t30=t3*t121;
t132=t30+t27;
int_v_list120[12]=t132;
t27=t14*t132;
t30=t27+t25;
t25=t6*t124;
t27=int_v_oo2zeta12*t128;
t133=t27+t25;
t134=t64*t125;
t64=t37+t134;
t37=t71*t78;
t71=t37+t64;
t37=t1*t71;
t64=t3*t124;
t125=t64+t37;
t37=t1*t125;
t64=t37+t133;
t37=t3*t131;
t134=t37+t64;
t37=t1*t134;
t64=t37+t30;
t30=t6*t128;
t37=int_v_oo2zeta12*t121;
t135=t37+t30;
t136=t1*t131;
t1=t136+t135;
t136=t3*t132;
t137=t136+t1;
int_v_list220[30]=t137;
t1=t3*t137;
t3=t1+t64;
int_v_list320[54]=t3;
t1=int_v_W2-int_v_p122;
t64=t1*t35;
t136=int_v_p122-int_v_r12;
t138=t136*t39;
t139=t138+t64;
int_v_list320[53]=t139;
t64=t2*t18;
t18=t1*t63;
t138=t18+t64;
t18=t136*t69;
t140=t18+t138;
int_v_list320[52]=t140;
t18=t1*t91;
t138=t136*t97;
t141=t138+t18;
int_v_list320[51]=t141;
t18=t15*t50;
t50=t1*t110;
t138=t50+t18;
t18=t136*t114;
t50=t18+t138;
int_v_list320[50]=t50;
t18=t1*t123;
t138=t76+t18;
t18=t136*t129;
t76=t18+t138;
int_v_list320[49]=t76;
t18=t1*t134;
t138=t136*t137;
t142=t138+t18;
int_v_list320[48]=t142;
t18=int_v_W1-int_v_p121;
t138=t35*t18;
t35=int_v_p121-int_v_r11;
t143=t35*t39;
t39=t143+t138;
int_v_list320[47]=t39;
t138=t18*t63;
t63=t35*t69;
t69=t63+t138;
int_v_list320[46]=t69;
t63=t18*t91;
t91=t64+t63;
t63=t35*t97;
t64=t63+t91;
int_v_list320[45]=t64;
t63=t18*t110;
t91=t35*t114;
t97=t91+t63;
int_v_list320[44]=t97;
t63=t18*t123;
t91=t46+t63;
t46=t35*t129;
t63=t46+t91;
int_v_list320[43]=t63;
t46=t15*t80;
t80=t18*t134;
t91=t80+t46;
t46=t35*t137;
t80=t46+t91;
int_v_list320[42]=t80;
t46=t6*t23;
t91=int_v_oo2zeta12*t20;
t110=t91+t46;
t46=t1*t34;
t91=t136*t23;
t114=t91+t46;
t46=t1*t114;
t91=t46+t110;
t46=t1*t23;
t114=t136*t20;
t123=t114+t46;
int_v_list220[29]=t123;
t46=t136*t123;
t114=t46+t91;
int_v_list320[41]=t114;
t46=t1*t17;
t91=t136*t19;
t123=t91+t46;
t46=t2*t123;
t91=t6*t53;
t123=t91+t46;
t46=int_v_oo2zeta12*t57;
t129=t46+t123;
t123=t2*t17;
t134=t1*t66;
t137=t134+t123;
t134=t136*t53;
t138=t134+t137;
t134=t1*t138;
t137=t134+t129;
t129=t2*t19;
t134=t1*t53;
t138=t134+t129;
t134=t136*t57;
t143=t134+t138;
int_v_list220[28]=t143;
t134=t136*t143;
t138=t134+t137;
int_v_list320[40]=t138;
t134=t6*t83;
t137=int_v_oo2zeta12*t87;
t143=t137+t134;
t144=t1*t94;
t145=t136*t83;
t146=t145+t144;
t144=t1*t146;
t145=t144+t143;
t143=t1*t83;
t144=t136*t87;
t146=t144+t143;
int_v_list220[27]=t146;
t143=t136*t146;
t144=t143+t145;
int_v_list320[39]=t144;
t143=t1*t49;
t145=t4+t143;
t143=t136*t51;
t146=t143+t145;
t143=t15*t146;
t145=t6*t100;
t146=t145+t143;
t143=int_v_oo2zeta12*t103;
t147=t143+t146;
t146=t15*t49;
t148=t1*t109;
t149=t148+t146;
t146=t136*t100;
t148=t146+t149;
t146=t1*t148;
t148=t146+t147;
t146=t15*t51;
t147=t1*t100;
t149=t147+t146;
t146=t136*t103;
t147=t146+t149;
int_v_list220[26]=t147;
t146=t136*t147;
t147=t146+t148;
int_v_list320[38]=t147;
t146=t1*t79;
t148=t136*t81;
t149=t148+t146;
t146=t2*t149;
t148=t6*t116;
t149=t148+t146;
t146=int_v_oo2zeta12*t119;
t150=t146+t149;
t149=t1*t127;
t151=t82+t149;
t82=t136*t116;
t149=t82+t151;
t82=t1*t149;
t149=t82+t150;
t82=t1*t116;
t150=t38+t82;
t38=t136*t119;
t82=t38+t150;
int_v_list220[25]=t82;
t38=t136*t82;
t82=t38+t149;
int_v_list320[37]=t82;
t38=t6*t131;
t149=int_v_oo2zeta12*t132;
t150=t149+t38;
t151=t1*t125;
t152=t136*t131;
t153=t152+t151;
t151=t1*t153;
t152=t151+t150;
t150=t1*t131;
t151=t136*t132;
t153=t151+t150;
int_v_list220[24]=t153;
t150=t136*t153;
t151=t150+t152;
int_v_list320[36]=t151;
t150=t18*t34;
t34=t35*t23;
t152=t34+t150;
t34=t1*t152;
t150=t18*t23;
t23=t35*t20;
t20=t23+t150;
int_v_list220[23]=t20;
t23=t136*t20;
t150=t23+t34;
int_v_list320[35]=t150;
t23=t18*t17;
t17=t35*t19;
t19=t17+t23;
t17=t2*t19;
t19=t18*t66;
t23=t35*t53;
t34=t23+t19;
t19=t1*t34;
t23=t19+t17;
t19=t18*t53;
t53=t35*t57;
t57=t53+t19;
int_v_list220[22]=t57;
t19=t136*t57;
t53=t19+t23;
int_v_list320[34]=t53;
t19=t18*t94;
t23=t123+t19;
t19=t35*t83;
t66=t19+t23;
t19=t1*t66;
t23=t18*t83;
t83=t129+t23;
t23=t35*t87;
t87=t23+t83;
int_v_list220[21]=t87;
t23=t136*t87;
t83=t23+t19;
int_v_list320[33]=t83;
t19=t18*t49;
t23=t35*t51;
t49=t23+t19;
t19=t15*t49;
t23=t18*t109;
t51=t35*t100;
t94=t51+t23;
t23=t1*t94;
t51=t23+t19;
t19=t18*t100;
t23=t35*t103;
t100=t23+t19;
int_v_list220[20]=t100;
t19=t136*t100;
t23=t19+t51;
int_v_list320[32]=t23;
t19=t18*t79;
t51=t4+t19;
t4=t35*t81;
t19=t4+t51;
t4=t2*t19;
t51=t18*t127;
t103=t52+t51;
t51=t35*t116;
t52=t51+t103;
t51=t1*t52;
t103=t51+t4;
t4=t18*t116;
t51=t55+t4;
t4=t35*t119;
t55=t4+t51;
int_v_list220[19]=t55;
t4=t136*t55;
t51=t4+t103;
int_v_list320[31]=t51;
t4=t15*t79;
t79=t18*t125;
t103=t79+t4;
t4=t35*t131;
t79=t4+t103;
t4=t1*t79;
t103=t15*t81;
t81=t18*t131;
t109=t81+t103;
t81=t35*t132;
t103=t81+t109;
int_v_list220[18]=t103;
t81=t136*t103;
t109=t81+t4;
int_v_list320[30]=t109;
t4=t18*t152;
t81=t110+t4;
t4=t35*t20;
t20=t4+t81;
int_v_list320[29]=t20;
t4=t46+t91;
t46=t18*t34;
t34=t46+t4;
t4=t35*t57;
t46=t4+t34;
int_v_list320[28]=t46;
t4=t134+t17;
t17=t137+t4;
t4=t18*t66;
t34=t4+t17;
t4=t35*t87;
t17=t4+t34;
int_v_list320[27]=t17;
t4=t143+t145;
t34=t18*t94;
t57=t34+t4;
t4=t35*t100;
t34=t4+t57;
int_v_list320[26]=t34;
t4=t2*t49;
t49=t148+t4;
t4=t146+t49;
t49=t18*t52;
t52=t49+t4;
t4=t35*t55;
t49=t4+t52;
int_v_list320[25]=t49;
t4=t15*t19;
t19=t38+t4;
t4=t149+t19;
t19=t18*t79;
t38=t19+t4;
t4=t35*t103;
t19=t4+t38;
int_v_list320[24]=t19;
t4=t1*t26;
t38=t136*t28;
t52=t38+t4;
t4=t21*t52;
t38=t1*t28;
t55=t136*t31;
t57=t55+t38;
int_v_list120[11]=t57;
t38=t14*t57;
t55=t38+t4;
t4=t24+t29;
t24=t1*t7;
t29=t136*t26;
t38=t29+t24;
t24=t1*t38;
t29=t24+t4;
t24=t136*t52;
t38=t24+t29;
t24=t1*t38;
t29=t24+t55;
t24=t5+t33;
t5=t1*t52;
t33=t5+t24;
t5=t136*t57;
t38=t5+t33;
int_v_list220[17]=t38;
t5=t136*t38;
t33=t5+t29;
int_v_list320[23]=t33;
t5=t1*t60;
t29=t2*t9;
t38=t29+t5;
t5=t136*t56;
t52=t5+t38;
t5=t21*t52;
t38=t11+t8;
t8=t1*t16;
t11=t136*t9;
t55=t11+t8;
t8=t1*t55;
t11=t8+t38;
t8=t1*t9;
t57=t136*t13;
t66=t57+t8;
t8=t136*t66;
t57=t8+t11;
t8=t2*t57;
t11=t8+t5;
t5=t1*t56;
t8=t2*t13;
t57=t8+t5;
t5=t136*t58;
t79=t5+t57;
int_v_list120[10]=t79;
t5=t14*t79;
t57=t5+t11;
t5=t2*t55;
t11=t54+t5;
t5=t61+t11;
t11=t1*t65;
t55=t2*t16;
t81=t55+t11;
t11=t136*t60;
t87=t11+t81;
t11=t1*t87;
t81=t11+t5;
t5=t136*t52;
t11=t5+t81;
t5=t1*t11;
t11=t5+t57;
t5=t2*t66;
t57=t62+t5;
t5=t68+t57;
t57=t1*t52;
t52=t57+t5;
t5=t136*t79;
t57=t5+t52;
int_v_list220[16]=t57;
t5=t136*t57;
t52=t5+t11;
int_v_list320[22]=t52;
t5=t1*t89;
t11=t136*t86;
t57=t11+t5;
t5=t21*t57;
t11=t1*t86;
t66=t136*t32;
t79=t66+t11;
int_v_list120[9]=t79;
t11=t14*t79;
t66=t11+t5;
t5=t90+t84;
t11=t1*t93;
t81=t136*t89;
t87=t81+t11;
t11=t1*t87;
t81=t11+t5;
t5=t136*t57;
t11=t5+t81;
t5=t1*t11;
t11=t5+t66;
t5=t96+t85;
t66=t1*t57;
t57=t66+t5;
t5=t136*t79;
t66=t5+t57;
int_v_list220[15]=t66;
t5=t136*t66;
t57=t5+t11;
int_v_list320[21]=t57;
t5=t1*int_v_list003[0];
t11=t136*int_v_list002[0];
t66=t11+t5;
t5=t2*t66;
t11=t36+t5;
t5=t42+t11;
t11=t1*t48;
t36=t10+t11;
t11=t136*t43;
t42=t11+t36;
t11=t1*t42;
t36=t11+t5;
t5=t1*t43;
t11=t12+t5;
t5=t136*t45;
t66=t5+t11;
t5=t136*t66;
t11=t5+t36;
t5=t15*t11;
t11=t15*t43;
t36=t1*t99;
t79=t36+t11;
t11=t136*t101;
t36=t11+t79;
t11=t21*t36;
t79=t11+t5;
t5=t15*t45;
t11=t1*t101;
t81=t11+t5;
t5=t136*t104;
t11=t5+t81;
int_v_list120[8]=t11;
t5=t14*t11;
t81=t5+t79;
t5=t15*t42;
t42=t92+t5;
t5=t95+t42;
t42=t15*t48;
t79=t1*t108;
t87=t79+t42;
t42=t136*t99;
t79=t42+t87;
t42=t1*t79;
t79=t42+t5;
t5=t136*t36;
t42=t5+t79;
t5=t1*t42;
t42=t5+t81;
t5=t15*t66;
t66=t102+t5;
t5=t106+t66;
t66=t1*t36;
t36=t66+t5;
t5=t136*t11;
t11=t5+t36;
int_v_list220[14]=t11;
t5=t136*t11;
t11=t5+t42;
int_v_list320[20]=t11;
t5=t1*t78;
t36=t136*t73;
t42=t36+t5;
t5=t1*t42;
t36=t74+t5;
t5=t1*t73;
t66=t136*t75;
t74=t66+t5;
t5=t136*t74;
t66=t5+t36;
t5=t2*t66;
t36=t1*t115;
t66=t2*t73;
t79=t66+t36;
t36=t136*t117;
t66=t36+t79;
t36=t21*t66;
t79=t36+t5;
t5=t1*t117;
t36=t77+t5;
t5=t136*t120;
t77=t5+t36;
int_v_list120[7]=t77;
t5=t14*t77;
t36=t5+t79;
t5=t2*t42;
t42=t107+t5;
t5=t112+t42;
t42=t1*t126;
t79=t88+t42;
t42=t136*t115;
t81=t42+t79;
t42=t1*t81;
t79=t42+t5;
t5=t136*t66;
t42=t5+t79;
t5=t1*t42;
t42=t5+t36;
t5=t2*t74;
t36=t118+t5;
t5=t122+t36;
t36=t1*t66;
t66=t36+t5;
t5=t136*t77;
t36=t5+t66;
int_v_list220[13]=t36;
t5=t136*t36;
t36=t5+t42;
int_v_list320[19]=t36;
t5=t1*t124;
t42=t136*t128;
t66=t42+t5;
t5=t21*t66;
t42=t1*t128;
t74=t136*t121;
t77=t74+t42;
int_v_list120[6]=t77;
t42=t14*t77;
t74=t42+t5;
t5=t1*t71;
t42=t136*t124;
t79=t42+t5;
t5=t1*t79;
t42=t133+t5;
t5=t136*t66;
t79=t5+t42;
t5=t1*t79;
t42=t5+t74;
t5=t1*t66;
t66=t135+t5;
t5=t136*t77;
t74=t5+t66;
int_v_list220[12]=t74;
t5=t136*t74;
t66=t5+t42;
int_v_list320[18]=t66;
t5=t18*t26;
t42=t35*t28;
t74=t42+t5;
t5=t6*t74;
t42=t18*t28;
t28=t35*t31;
t31=t28+t42;
int_v_list120[5]=t31;
t28=int_v_oo2zeta12*t31;
t42=t28+t5;
t5=t18*t7;
t7=t35*t26;
t26=t7+t5;
t5=t1*t26;
t7=t136*t74;
t28=t7+t5;
t5=t1*t28;
t7=t5+t42;
t5=t1*t74;
t28=t136*t31;
t42=t28+t5;
int_v_list220[11]=t42;
t5=t136*t42;
t28=t5+t7;
int_v_list320[17]=t28;
t5=t18*t60;
t7=t35*t56;
t42=t7+t5;
t5=t6*t42;
t7=t18*t16;
t16=t35*t9;
t77=t16+t7;
t7=t1*t77;
t16=t18*t9;
t9=t35*t13;
t13=t9+t16;
t9=t136*t13;
t16=t9+t7;
t7=t2*t16;
t9=t7+t5;
t5=t18*t56;
t7=t35*t58;
t16=t7+t5;
int_v_list120[4]=t16;
t5=int_v_oo2zeta12*t16;
t7=t5+t9;
t5=t18*t65;
t9=t35*t60;
t56=t9+t5;
t5=t1*t56;
t9=t2*t77;
t58=t9+t5;
t5=t136*t42;
t60=t5+t58;
t5=t1*t60;
t58=t5+t7;
t5=t1*t42;
t7=t2*t13;
t60=t7+t5;
t5=t136*t16;
t65=t5+t60;
int_v_list220[10]=t65;
t5=t136*t65;
t60=t5+t58;
int_v_list320[16]=t60;
t5=t18*t89;
t58=t29+t5;
t5=t35*t86;
t29=t5+t58;
t5=t6*t29;
t58=t18*t86;
t65=t8+t58;
t8=t35*t32;
t32=t8+t65;
int_v_list120[3]=t32;
t8=int_v_oo2zeta12*t32;
t58=t8+t5;
t5=t18*t93;
t8=t55+t5;
t5=t35*t89;
t55=t5+t8;
t5=t1*t55;
t8=t136*t29;
t65=t8+t5;
t5=t1*t65;
t8=t5+t58;
t5=t1*t29;
t58=t136*t32;
t65=t58+t5;
int_v_list220[9]=t65;
t5=t136*t65;
t58=t5+t8;
int_v_list320[15]=t58;
t5=t18*t48;
t8=t35*t43;
t48=t8+t5;
t5=t1*t48;
t8=t18*int_v_list003[0];
t65=t35*int_v_list002[0];
t79=t65+t8;
t8=t2*t79;
t65=t8+t5;
t5=t18*t43;
t43=t35*t45;
t45=t43+t5;
t5=t136*t45;
t43=t5+t65;
t5=t15*t43;
t43=t18*t99;
t65=t35*t101;
t79=t65+t43;
t43=t6*t79;
t65=t43+t5;
t5=t18*t101;
t43=t35*t104;
t81=t43+t5;
int_v_list120[2]=t81;
t5=int_v_oo2zeta12*t81;
t43=t5+t65;
t5=t15*t48;
t65=t18*t108;
t86=t35*t99;
t87=t86+t65;
t65=t1*t87;
t86=t65+t5;
t5=t136*t79;
t65=t5+t86;
t5=t1*t65;
t65=t5+t43;
t5=t15*t45;
t43=t1*t79;
t86=t43+t5;
t5=t136*t81;
t43=t5+t86;
int_v_list220[8]=t43;
t5=t136*t43;
t43=t5+t65;
int_v_list320[14]=t43;
t5=t18*t78;
t65=t10+t5;
t5=t35*t73;
t10=t5+t65;
t5=t1*t10;
t65=t18*t73;
t86=t12+t65;
t12=t35*t75;
t65=t12+t86;
t12=t136*t65;
t86=t12+t5;
t5=t2*t86;
t12=t22*t10;
t22=t41*t65;
t41=t22+t12;
t12=t6*t41;
t22=t12+t5;
t5=t18*t117;
t12=t47+t5;
t5=t35*t120;
t47=t5+t12;
int_v_list120[1]=t47;
t5=int_v_oo2zeta12*t47;
t12=t5+t22;
t5=t2*t10;
t22=t18*t126;
t86=t59+t22;
t22=t35*t115;
t59=t22+t86;
t22=t1*t59;
t86=t22+t5;
t5=t136*t41;
t22=t5+t86;
t5=t1*t22;
t22=t5+t12;
t5=t2*t65;
t12=t1*t41;
t86=t12+t5;
t5=t136*t47;
t12=t5+t86;
int_v_list220[7]=t12;
t5=t136*t12;
t12=t5+t22;
int_v_list320[13]=t12;
t5=t15*t73;
t22=t18*t124;
t73=t22+t5;
t5=t35*t128;
t22=t5+t73;
t5=t6*t22;
t6=t15*t75;
t73=t18*t128;
t75=t73+t6;
t6=t35*t121;
t73=t6+t75;
int_v_list120[0]=t73;
t6=int_v_oo2zeta12*t73;
t75=t6+t5;
t5=t15*t78;
t6=t18*t71;
t71=t6+t5;
t5=t35*t124;
t6=t5+t71;
t5=t1*t6;
t71=t136*t22;
t78=t71+t5;
t5=t1*t78;
t71=t5+t75;
t5=t1*t22;
t75=t136*t73;
t78=t75+t5;
int_v_list220[6]=t78;
t5=t136*t78;
t75=t5+t71;
int_v_list320[12]=t75;
t5=t18*t26;
t26=t4+t5;
t4=t35*t74;
t5=t4+t26;
t4=t1*t5;
t26=t18*t74;
t71=t24+t26;
t24=t35*t31;
t26=t24+t71;
int_v_list220[5]=t26;
t24=t136*t26;
t71=t24+t4;
int_v_list320[11]=t71;
t4=t61+t54;
t24=t18*t56;
t54=t24+t4;
t4=t35*t42;
t24=t4+t54;
t4=t1*t24;
t54=t18*t77;
t56=t38+t54;
t38=t35*t13;
t13=t38+t56;
t38=t2*t13;
t13=t38+t4;
t4=t68+t62;
t54=t18*t42;
t56=t54+t4;
t4=t35*t16;
t54=t4+t56;
int_v_list220[4]=t54;
t4=t136*t54;
t56=t4+t13;
int_v_list320[10]=t56;
t4=t84+t9;
t9=t90+t4;
t4=t18*t55;
t13=t4+t9;
t4=t35*t29;
t9=t4+t13;
t4=t1*t9;
t13=t85+t7;
t7=t96+t13;
t13=t18*t29;
t55=t13+t7;
t7=t35*t32;
t13=t7+t55;
int_v_list220[3]=t13;
t7=t136*t13;
t55=t7+t4;
int_v_list320[9]=t55;
t4=t18*t48;
t7=t44+t4;
t4=t35*t45;
t44=t4+t7;
t4=t15*t44;
t7=t18*t87;
t61=t105+t7;
t7=t35*t79;
t62=t7+t61;
t7=t1*t62;
t61=t7+t4;
t4=t18*t79;
t7=t111+t4;
t4=t35*t81;
t68=t4+t7;
int_v_list220[2]=t68;
t4=t136*t68;
t7=t4+t61;
int_v_list320[8]=t7;
t4=t67+t8;
t8=t72+t4;
t4=t18*t10;
t61=t4+t8;
t4=t35*t65;
t8=t4+t61;
t4=t2*t8;
t61=t2*t48;
t48=t107+t61;
t61=t112+t48;
t48=t18*t59;
t59=t48+t61;
t48=t35*t41;
t61=t48+t59;
t48=t1*t61;
t59=t48+t4;
t4=t2*t45;
t45=t118+t4;
t4=t122+t45;
t45=t18*t41;
t48=t45+t4;
t4=t35*t47;
t45=t4+t48;
int_v_list220[1]=t45;
t4=t136*t45;
t48=t4+t59;
int_v_list320[7]=t48;
t4=t15*t10;
t10=t25+t4;
t4=t27+t10;
t10=t18*t6;
t6=t10+t4;
t4=t35*t22;
t10=t4+t6;
t4=t1*t10;
t1=t15*t65;
t6=t30+t1;
t1=t37+t6;
t6=t18*t22;
t25=t6+t1;
t1=t35*t73;
t6=t1+t25;
int_v_list220[0]=t6;
t1=t136*t6;
t25=t1+t4;
int_v_list320[6]=t25;
t1=t21*t74;
t4=t14*t31;
t27=t4+t1;
t1=t18*t5;
t4=t1+t27;
t1=t35*t26;
t5=t1+t4;
int_v_list320[5]=t5;
t1=t21*t42;
t4=t14*t16;
t16=t4+t1;
t1=t18*t24;
t4=t1+t16;
t1=t35*t54;
t16=t1+t4;
int_v_list320[4]=t16;
t1=t21*t29;
t4=t38+t1;
t1=t14*t32;
t24=t1+t4;
t1=t18*t9;
t4=t1+t24;
t1=t35*t13;
t9=t1+t4;
int_v_list320[3]=t9;
t1=t21*t79;
t4=t14*t81;
t13=t4+t1;
t1=t18*t62;
t4=t1+t13;
t1=t35*t68;
t13=t1+t4;
int_v_list320[2]=t13;
t1=t21*t41;
t4=t2*t44;
t2=t4+t1;
t1=t14*t47;
t4=t1+t2;
t1=t18*t61;
t2=t1+t4;
t1=t35*t45;
t4=t1+t2;
int_v_list320[1]=t4;
t1=t15*t8;
t2=t21*t22;
t8=t2+t1;
t1=t14*t73;
t2=t1+t8;
t1=t18*t10;
t8=t1+t2;
t1=t35*t6;
t2=t1+t8;
int_v_list320[0]=t2;
return 1;}
������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i0322AB.cc����������������������������������������������������0000644�0013352�0000144�00000041201�07713556646�020327� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i0322eAB(){
/* the cost is 811 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
double t125;
double t126;
double t127;
double t128;
double t129;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=0.5*int_v_ooze;
t4=t3*t2;
t2=int_v_W0-int_v_p340;
t5=t2*int_v_list003[0];
t6=int_v_p340-int_v_r30;
double*restrictxx int_v_list002=int_v_list00[2];
t7=t6*int_v_list002[0];
t8=t7+t5;
t5=int_v_zeta34*int_v_ooze;
t7=int_v_oo2zeta12*t5;
t5=(-1)*t7;
t7=t5*t8;
t9=t7+t4;
t10=t2*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t11=t6*int_v_list001[0];
t12=t11+t10;
t10=int_v_oo2zeta12*t12;
t11=t10+t9;
t9=t3*int_v_list003[0];
double*restrictxx int_v_list004=int_v_list00[4];
t13=t2*int_v_list004[0];
t14=t6*int_v_list003[0];
t15=t14+t13;
t13=t1*t15;
t14=t13+t9;
t13=t1*t14;
t16=t13+t11;
t11=int_v_ooze*2;
t13=0.5*t11;
t17=t13*t16;
t18=t13*t8;
t19=int_v_zeta12*int_v_ooze;
t20=int_v_oo2zeta34*t19;
t19=t20*(-1);
t20=t19*int_v_list003[0];
t21=int_v_oo2zeta34*int_v_list002[0];
t22=t21+t20;
t20=t2*t15;
t21=t20+t22;
t20=t6*t8;
t23=t20+t21;
t20=t1*t23;
t21=t20+t18;
t18=int_v_zeta34*t11;
t11=int_v_oo2zeta12*t18;
t18=(-1)*t11;
t11=t18*t21;
t20=t11+t17;
t11=t13*t12;
t17=t19*int_v_list002[0];
t24=int_v_oo2zeta34*int_v_list001[0];
t25=t24+t17;
t17=t2*t8;
t24=t17+t25;
t17=t6*t12;
t26=t17+t24;
t17=t1*t26;
t24=t17+t11;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list12=int_v_list1[2];
double*restrictxx int_v_list120=int_v_list12[0];
int_v_list120[17]=t24;
t11=int_v_oo2zeta12*2;
t17=t11*t24;
t27=t17+t20;
t17=t13*t14;
t20=t5*t23;
t28=t20+t17;
t17=int_v_oo2zeta12*t26;
t29=t17+t28;
t28=t13*t15;
t30=t19*int_v_list004[0];
t31=int_v_oo2zeta34*int_v_list003[0];
t32=t31+t30;
double*restrictxx int_v_list005=int_v_list00[5];
t30=t2*int_v_list005[0];
t31=t6*int_v_list004[0];
t33=t31+t30;
t30=t2*t33;
t31=t30+t32;
t30=t6*t15;
t34=t30+t31;
t30=t1*t34;
t31=t30+t28;
t28=t1*t31;
t30=t28+t29;
t28=t1*t30;
t29=t28+t27;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list32=int_v_list3[2];
double*restrictxx int_v_list320=int_v_list32[0];
int_v_list320[59]=t29;
t27=int_v_W2-int_v_p342;
t28=t27*int_v_list003[0];
t35=int_v_p342-int_v_r32;
t36=t35*int_v_list002[0];
t37=t36+t28;
t28=t5*t37;
t36=t27*int_v_list002[0];
t38=t35*int_v_list001[0];
t39=t38+t36;
t36=int_v_oo2zeta12*t39;
t38=t36+t28;
t40=t27*int_v_list004[0];
t41=t35*int_v_list003[0];
t42=t41+t40;
t40=t1*t42;
t41=t1*t40;
t43=t41+t38;
t41=t3*t43;
t44=t3*t37;
t45=t27*t15;
t46=t35*t8;
t47=t46+t45;
t45=t1*t47;
t46=t45+t44;
t45=t18*t46;
t48=t45+t41;
t45=t3*t39;
t49=t27*t8;
t50=t35*t12;
t51=t50+t49;
t49=t1*t51;
t50=t49+t45;
int_v_list120[16]=t50;
t49=t11*t50;
t52=t49+t48;
t48=t3*t40;
t49=t5*t47;
t53=t49+t48;
t54=int_v_oo2zeta12*t51;
t55=t54+t53;
t53=t3*t42;
t56=t27*t33;
t57=t35*t15;
t58=t57+t56;
t56=t1*t58;
t57=t56+t53;
t56=t1*t57;
t59=t56+t55;
t55=t1*t59;
t56=t55+t52;
int_v_list320[58]=t56;
t52=int_v_W1-int_v_p341;
t55=t52*int_v_list003[0];
t60=int_v_p341-int_v_r31;
t61=t60*int_v_list002[0];
t62=t61+t55;
t55=t5*t62;
t61=t52*int_v_list002[0];
t63=t60*int_v_list001[0];
t64=t63+t61;
t61=int_v_oo2zeta12*t64;
t63=t61+t55;
t65=t52*int_v_list004[0];
t66=t60*int_v_list003[0];
t67=t66+t65;
t65=t1*t67;
t66=t1*t65;
t68=t66+t63;
t66=t3*t68;
t69=t3*t62;
t70=t52*t15;
t71=t60*t8;
t72=t71+t70;
t70=t1*t72;
t71=t70+t69;
t70=t18*t71;
t73=t70+t66;
t70=t3*t64;
t74=t52*t8;
t75=t60*t12;
t76=t75+t74;
t74=t1*t76;
t75=t74+t70;
int_v_list120[15]=t75;
t74=t11*t75;
t77=t74+t73;
t73=t3*t65;
t74=t5*t72;
t78=t74+t73;
t79=int_v_oo2zeta12*t76;
t80=t79+t78;
t78=t3*t67;
t81=t52*t33;
t33=t60*t15;
t82=t33+t81;
t33=t1*t82;
t81=t33+t78;
t33=t1*t81;
t83=t33+t80;
t33=t1*t83;
t80=t33+t77;
int_v_list320[57]=t80;
t33=t27*t42;
t77=t22+t33;
t33=t35*t37;
t84=t33+t77;
t33=t1*t84;
t77=t18*t33;
t85=t27*t37;
t86=t25+t85;
t85=t35*t39;
t87=t85+t86;
t85=t1*t87;
int_v_list120[14]=t85;
t86=t11*t85;
t88=t86+t77;
t77=t5*t84;
t86=int_v_oo2zeta12*t87;
t89=t86+t77;
t90=t27*int_v_list005[0];
t91=t35*int_v_list004[0];
t92=t91+t90;
t90=t27*t92;
t91=t32+t90;
t90=t35*t42;
t92=t90+t91;
t90=t1*t92;
t91=t1*t90;
t93=t91+t89;
t91=t1*t93;
t94=t91+t88;
int_v_list320[56]=t94;
t88=t27*t67;
t91=t35*t62;
t95=t91+t88;
t88=t1*t95;
t91=t18*t88;
t96=t27*t62;
t97=t35*t64;
t98=t97+t96;
t96=t1*t98;
int_v_list120[13]=t96;
t97=t11*t96;
t99=t97+t91;
t91=t5*t95;
t97=int_v_oo2zeta12*t98;
t100=t97+t91;
t101=t52*int_v_list005[0];
t102=t60*int_v_list004[0];
t103=t102+t101;
t101=t27*t103;
t102=t35*t67;
t104=t102+t101;
t101=t1*t104;
t102=t1*t101;
t105=t102+t100;
t100=t1*t105;
t102=t100+t99;
int_v_list320[55]=t102;
t99=t52*t67;
t100=t22+t99;
t22=t60*t62;
t99=t22+t100;
t22=t1*t99;
t100=t18*t22;
t106=t52*t62;
t107=t25+t106;
t25=t60*t64;
t106=t25+t107;
t25=t1*t106;
int_v_list120[12]=t25;
t107=t11*t25;
t108=t107+t100;
t100=t5*t99;
t107=int_v_oo2zeta12*t106;
t109=t107+t100;
t110=t52*t103;
t103=t32+t110;
t32=t60*t67;
t110=t32+t103;
t32=t1*t110;
t103=t1*t32;
t111=t103+t109;
t103=t1*t111;
t112=t103+t108;
int_v_list320[54]=t112;
t103=int_v_W2-int_v_p122;
t108=t103*t30;
int_v_list320[53]=t108;
t113=t3*t16;
t16=t103*t59;
t114=t16+t113;
int_v_list320[52]=t114;
t16=t103*t83;
int_v_list320[51]=t16;
t115=t13*t43;
t43=t103*t93;
t116=t43+t115;
int_v_list320[50]=t116;
t43=t103*t105;
t115=t66+t43;
int_v_list320[49]=t115;
t43=t103*t111;
int_v_list320[48]=t43;
t66=int_v_W1-int_v_p121;
t117=t30*t66;
int_v_list320[47]=t117;
t30=t66*t59;
int_v_list320[46]=t30;
t59=t66*t83;
t83=t113+t59;
int_v_list320[45]=t83;
t59=t66*t93;
int_v_list320[44]=t59;
t93=t66*t105;
t105=t41+t93;
int_v_list320[43]=t105;
t41=t13*t68;
t68=t66*t111;
t93=t68+t41;
int_v_list320[42]=t93;
t41=t5*t21;
t68=int_v_oo2zeta12*t24;
t24=t68+t41;
t41=t103*t31;
t68=t103*t41;
t41=t68+t24;
int_v_list320[41]=t41;
t68=t103*t14;
t111=t3*t68;
t68=t5*t46;
t113=t68+t111;
t111=int_v_oo2zeta12*t50;
t50=t111+t113;
t113=t3*t14;
t118=t103*t57;
t119=t118+t113;
t118=t103*t119;
t119=t118+t50;
int_v_list320[40]=t119;
t50=t5*t71;
t118=int_v_oo2zeta12*t75;
t75=t118+t50;
t120=t103*t81;
t121=t103*t120;
t120=t121+t75;
int_v_list320[39]=t120;
t75=t103*t40;
t121=t4+t75;
t75=t13*t121;
t121=t5*t33;
t122=t121+t75;
t75=int_v_oo2zeta12*t85;
t85=t75+t122;
t122=t13*t40;
t123=t103*t90;
t124=t123+t122;
t122=t103*t124;
t123=t122+t85;
int_v_list320[38]=t123;
t85=t103*t65;
t122=t3*t85;
t85=t5*t88;
t124=t85+t122;
t122=int_v_oo2zeta12*t96;
t96=t122+t124;
t124=t103*t101;
t125=t73+t124;
t73=t103*t125;
t124=t73+t96;
int_v_list320[37]=t124;
t73=t5*t22;
t96=int_v_oo2zeta12*t25;
t25=t96+t73;
t125=t103*t32;
t126=t103*t125;
t125=t126+t25;
int_v_list320[36]=t125;
t25=t66*t31;
t31=t103*t25;
int_v_list320[35]=t31;
t126=t66*t14;
t14=t3*t126;
t126=t66*t57;
t57=t103*t126;
t127=t57+t14;
int_v_list320[34]=t127;
t57=t66*t81;
t81=t113+t57;
t57=t103*t81;
int_v_list320[33]=t57;
t113=t66*t40;
t40=t13*t113;
t128=t66*t90;
t90=t103*t128;
t129=t90+t40;
int_v_list320[32]=t129;
t40=t66*t65;
t90=t4+t40;
t4=t3*t90;
t40=t66*t101;
t101=t48+t40;
t40=t103*t101;
t48=t40+t4;
int_v_list320[31]=t48;
t4=t13*t65;
t40=t66*t32;
t32=t40+t4;
t4=t103*t32;
int_v_list320[30]=t4;
t40=t66*t25;
t25=t24+t40;
int_v_list320[29]=t25;
t24=t111+t68;
t40=t66*t126;
t65=t40+t24;
int_v_list320[28]=t65;
t24=t50+t14;
t14=t118+t24;
t24=t66*t81;
t40=t24+t14;
int_v_list320[27]=t40;
t14=t75+t121;
t24=t66*t128;
t50=t24+t14;
int_v_list320[26]=t50;
t14=t3*t113;
t24=t85+t14;
t14=t122+t24;
t24=t66*t101;
t68=t24+t14;
int_v_list320[25]=t68;
t14=t13*t90;
t24=t73+t14;
t14=t96+t24;
t24=t66*t32;
t32=t24+t14;
int_v_list320[24]=t32;
t14=t103*t23;
t24=t18*t14;
t73=t103*t26;
int_v_list120[11]=t73;
t75=t11*t73;
t73=t75+t24;
t24=t17+t20;
t17=t103*t34;
t20=t103*t17;
t17=t20+t24;
t20=t103*t17;
t17=t20+t73;
int_v_list320[23]=t17;
t20=t103*t47;
t73=t3*t8;
t75=t73+t20;
t20=t18*t75;
t81=t10+t7;
t7=t103*t15;
t10=t103*t7;
t85=t10+t81;
t10=t3*t85;
t85=t10+t20;
t10=t103*t51;
t20=t3*t12;
t90=t20+t10;
int_v_list120[10]=t90;
t10=t11*t90;
t90=t10+t85;
t10=t3*t7;
t7=t49+t10;
t10=t54+t7;
t7=t103*t58;
t85=t3*t15;
t96=t85+t7;
t7=t103*t96;
t96=t7+t10;
t7=t103*t96;
t10=t7+t90;
int_v_list320[22]=t10;
t7=t103*t72;
t90=t18*t7;
t96=t103*t76;
int_v_list120[9]=t96;
t101=t11*t96;
t96=t101+t90;
t90=t79+t74;
t101=t103*t82;
t111=t103*t101;
t101=t111+t90;
t90=t103*t101;
t101=t90+t96;
int_v_list320[21]=t101;
t90=t103*int_v_list003[0];
t96=t3*t90;
t90=t28+t96;
t28=t36+t90;
t36=t103*t42;
t90=t9+t36;
t36=t103*t90;
t96=t36+t28;
t28=t13*t96;
t36=t13*t37;
t96=t103*t84;
t111=t96+t36;
t36=t18*t111;
t96=t36+t28;
t28=t13*t39;
t36=t103*t87;
t113=t36+t28;
int_v_list120[8]=t113;
t28=t11*t113;
t36=t28+t96;
t28=t13*t90;
t90=t77+t28;
t28=t86+t90;
t77=t13*t42;
t86=t103*t92;
t90=t86+t77;
t77=t103*t90;
t86=t77+t28;
t28=t103*t86;
t77=t28+t36;
int_v_list320[20]=t77;
t28=t103*t67;
t36=t103*t28;
t86=t63+t36;
t36=t3*t86;
t63=t103*t95;
t86=t69+t63;
t63=t18*t86;
t69=t63+t36;
t36=t103*t98;
t63=t70+t36;
int_v_list120[7]=t63;
t36=t11*t63;
t63=t36+t69;
t36=t3*t28;
t28=t91+t36;
t36=t97+t28;
t28=t103*t104;
t69=t78+t28;
t28=t103*t69;
t69=t28+t36;
t28=t103*t69;
t36=t28+t63;
int_v_list320[19]=t36;
t28=t103*t99;
t63=t18*t28;
t69=t103*t106;
int_v_list120[6]=t69;
t70=t11*t69;
t69=t70+t63;
t63=t103*t110;
t70=t103*t63;
t63=t109+t70;
t70=t103*t63;
t63=t70+t69;
int_v_list320[18]=t63;
t69=t66*t23;
t23=t5*t69;
t70=t66*t26;
int_v_list120[5]=t70;
t78=int_v_oo2zeta12*t70;
t90=t78+t23;
t23=t66*t34;
t34=t103*t23;
t78=t103*t34;
t34=t78+t90;
int_v_list320[17]=t34;
t78=t66*t47;
t47=t5*t78;
t90=t66*t15;
t15=t103*t90;
t96=t3*t15;
t15=t96+t47;
t47=t66*t51;
int_v_list120[4]=t47;
t96=int_v_oo2zeta12*t47;
t109=t96+t15;
t15=t66*t58;
t58=t103*t15;
t96=t3*t90;
t113=t96+t58;
t58=t103*t113;
t113=t58+t109;
int_v_list320[16]=t113;
t58=t66*t72;
t72=t73+t58;
t58=t5*t72;
t73=t66*t76;
t109=t20+t73;
int_v_list120[3]=t109;
t20=int_v_oo2zeta12*t109;
t73=t20+t58;
t20=t66*t82;
t58=t85+t20;
t20=t103*t58;
t82=t103*t20;
t20=t82+t73;
int_v_list320[15]=t20;
t73=t66*t42;
t42=t103*t73;
t82=t66*int_v_list003[0];
t85=t3*t82;
t82=t85+t42;
t42=t13*t82;
t82=t66*t84;
t84=t5*t82;
t118=t84+t42;
t42=t66*t87;
int_v_list120[2]=t42;
t84=int_v_oo2zeta12*t42;
t121=t84+t118;
t84=t13*t73;
t118=t66*t92;
t92=t103*t118;
t122=t92+t84;
t84=t103*t122;
t92=t84+t121;
int_v_list320[14]=t92;
t84=t66*t67;
t121=t9+t84;
t9=t103*t121;
t84=t3*t9;
t9=t66*t95;
t95=t44+t9;
t9=t5*t95;
t44=t9+t84;
t9=t66*t98;
t84=t45+t9;
int_v_list120[1]=t84;
t9=int_v_oo2zeta12*t84;
t45=t9+t44;
t9=t3*t121;
t44=t66*t104;
t104=t53+t44;
t44=t103*t104;
t53=t44+t9;
t9=t103*t53;
t44=t9+t45;
int_v_list320[13]=t44;
t9=t13*t62;
t45=t66*t99;
t53=t45+t9;
t9=t5*t53;
t45=t13*t64;
t99=t66*t106;
t122=t99+t45;
int_v_list120[0]=t122;
t45=int_v_oo2zeta12*t122;
t99=t45+t9;
t9=t13*t67;
t45=t66*t110;
t67=t45+t9;
t9=t103*t67;
t45=t103*t9;
t9=t45+t99;
int_v_list320[12]=t9;
t45=t66*t23;
t23=t24+t45;
t24=t103*t23;
int_v_list320[11]=t24;
t45=t54+t49;
t49=t66*t15;
t15=t49+t45;
t45=t103*t15;
t49=t66*t90;
t54=t81+t49;
t49=t3*t54;
t54=t49+t45;
int_v_list320[10]=t54;
t45=t74+t96;
t74=t79+t45;
t45=t66*t58;
t58=t45+t74;
t45=t103*t58;
int_v_list320[9]=t45;
t74=t66*t73;
t79=t38+t74;
t38=t13*t79;
t74=t66*t118;
t81=t89+t74;
t74=t103*t81;
t89=t74+t38;
int_v_list320[8]=t89;
t38=t55+t85;
t55=t61+t38;
t38=t66*t121;
t61=t38+t55;
t38=t3*t61;
t55=t3*t73;
t73=t91+t55;
t55=t97+t73;
t73=t66*t104;
t74=t73+t55;
t55=t103*t74;
t73=t55+t38;
int_v_list320[7]=t73;
t38=t13*t121;
t55=t100+t38;
t38=t107+t55;
t55=t66*t67;
t67=t55+t38;
t38=t103*t67;
int_v_list320[6]=t38;
t55=t18*t69;
t85=t11*t70;
t70=t85+t55;
t55=t66*t23;
t23=t55+t70;
int_v_list320[5]=t23;
t55=t18*t78;
t70=t11*t47;
t47=t70+t55;
t55=t66*t15;
t15=t55+t47;
int_v_list320[4]=t15;
t47=t18*t72;
t55=t49+t47;
t47=t11*t109;
t49=t47+t55;
t47=t66*t58;
t55=t47+t49;
int_v_list320[3]=t55;
t47=t18*t82;
t49=t11*t42;
t42=t49+t47;
t47=t66*t81;
t49=t47+t42;
int_v_list320[2]=t49;
t42=t18*t95;
t47=t3*t79;
t58=t47+t42;
t42=t11*t84;
t47=t42+t58;
t42=t66*t74;
t58=t42+t47;
int_v_list320[1]=t58;
t42=t13*t61;
t47=t18*t53;
t18=t47+t42;
t42=t11*t122;
t11=t42+t18;
t18=t66*t67;
t42=t18+t11;
int_v_list320[0]=t42;
t11=t3*int_v_list002[0];
t18=t1*t8;
t47=t18+t11;
t18=t13*t47;
t61=t5*t26;
t26=t61+t18;
t18=t19*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t19=int_v_oo2zeta34*int_v_list000[0];
t67=t19+t18;
t18=t2*t12;
t19=t18+t67;
t18=t2*int_v_list001[0];
t2=t6*int_v_list000[0];
t70=t2+t18;
t2=t6*t70;
t6=t2+t19;
double**restrictxx int_v_list02=int_v_list0[2];
double*restrictxx int_v_list020=int_v_list02[0];
int_v_list020[5]=t6;
t2=int_v_oo2zeta12*t6;
t6=t2+t26;
t18=t1*t21;
t19=t18+t6;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list22=int_v_list2[2];
double*restrictxx int_v_list220=int_v_list22[0];
int_v_list220[35]=t19;
t6=t1*t37;
t18=t3*t6;
t26=t5*t51;
t51=t26+t18;
t74=t27*t12;
t79=t35*t70;
t81=t79+t74;
int_v_list020[4]=t81;
t74=int_v_oo2zeta12*t81;
t79=t74+t51;
t51=t1*t46;
t81=t51+t79;
int_v_list220[34]=t81;
t51=t1*t62;
t79=t3*t51;
t84=t5*t76;
t76=t84+t79;
t85=t52*t12;
t12=t60*t70;
t70=t12+t85;
int_v_list020[3]=t70;
t12=int_v_oo2zeta12*t70;
t70=t12+t76;
t76=t1*t71;
t85=t76+t70;
int_v_list220[33]=t85;
t70=t5*t87;
t76=t27*t39;
t39=t67+t76;
t76=t27*int_v_list001[0];
t87=t35*int_v_list000[0];
t90=t87+t76;
t76=t35*t90;
t87=t76+t39;
int_v_list020[2]=t87;
t39=int_v_oo2zeta12*t87;
t76=t39+t70;
t87=t1*t33;
t90=t87+t76;
int_v_list220[32]=t90;
t87=t5*t98;
t91=t27*t64;
t27=t52*int_v_list001[0];
t96=t60*int_v_list000[0];
t97=t96+t27;
t27=t35*t97;
t35=t27+t91;
int_v_list020[1]=t35;
t27=int_v_oo2zeta12*t35;
t35=t27+t87;
t91=t1*t88;
t96=t91+t35;
int_v_list220[31]=t96;
t35=t5*t106;
t5=t52*t64;
t52=t67+t5;
t5=t60*t97;
t60=t5+t52;
int_v_list020[0]=t60;
t5=int_v_oo2zeta12*t60;
t52=t5+t35;
t60=t1*t22;
t1=t60+t52;
int_v_list220[30]=t1;
t60=t103*t21;
int_v_list220[29]=t60;
t64=t3*t47;
t47=t103*t46;
t67=t47+t64;
int_v_list220[28]=t67;
t47=t103*t71;
int_v_list220[27]=t47;
t91=t13*t6;
t6=t103*t33;
t97=t6+t91;
int_v_list220[26]=t97;
t6=t103*t88;
t91=t79+t6;
int_v_list220[25]=t91;
t6=t103*t22;
int_v_list220[24]=t6;
t79=t66*t21;
int_v_list220[23]=t79;
t21=t66*t46;
int_v_list220[22]=t21;
t46=t66*t71;
t71=t64+t46;
int_v_list220[21]=t71;
t46=t66*t33;
int_v_list220[20]=t46;
t33=t66*t88;
t64=t18+t33;
int_v_list220[19]=t64;
t18=t13*t51;
t33=t66*t22;
t22=t33+t18;
int_v_list220[18]=t22;
t18=t2+t61;
t2=t103*t14;
t14=t2+t18;
int_v_list220[17]=t14;
t2=t103*t8;
t33=t3*t2;
t2=t26+t33;
t33=t74+t2;
t2=t103*t75;
t51=t2+t33;
int_v_list220[16]=t51;
t2=t12+t84;
t33=t103*t7;
t7=t33+t2;
int_v_list220[15]=t7;
t2=t103*t37;
t33=t11+t2;
t2=t13*t33;
t33=t70+t2;
t2=t39+t33;
t33=t103*t111;
t39=t33+t2;
int_v_list220[14]=t39;
t2=t103*t62;
t33=t3*t2;
t2=t87+t33;
t33=t27+t2;
t2=t103*t86;
t61=t2+t33;
int_v_list220[13]=t61;
t2=t103*t28;
t28=t52+t2;
int_v_list220[12]=t28;
t2=t103*t69;
int_v_list220[11]=t2;
t33=t103*t78;
t52=t66*t8;
t8=t3*t52;
t52=t8+t33;
int_v_list220[10]=t52;
t33=t103*t72;
int_v_list220[9]=t33;
t70=t66*t37;
t37=t13*t70;
t75=t103*t82;
t86=t75+t37;
int_v_list220[8]=t86;
t37=t66*t62;
t62=t11+t37;
t11=t3*t62;
t37=t103*t95;
t75=t37+t11;
int_v_list220[7]=t75;
t11=t103*t53;
int_v_list220[6]=t11;
t37=t66*t69;
t69=t18+t37;
int_v_list220[5]=t69;
t18=t74+t26;
t26=t66*t78;
t37=t26+t18;
int_v_list220[4]=t37;
t18=t84+t8;
t8=t12+t18;
t12=t66*t72;
t18=t12+t8;
int_v_list220[3]=t18;
t8=t66*t82;
t12=t76+t8;
int_v_list220[2]=t12;
t8=t3*t70;
t3=t87+t8;
t8=t27+t3;
t3=t66*t95;
t26=t3+t8;
int_v_list220[1]=t26;
t3=t13*t62;
t8=t35+t3;
t3=t5+t8;
t5=t66*t53;
t8=t5+t3;
int_v_list220[0]=t8;
return 1;}
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i0323.cc������������������������������������������������������0000644�0013352�0000144�00000157655�07713556646�020152� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i0323(){
/* the cost is 3056 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
double t125;
double t126;
double t127;
double t128;
double t129;
double t130;
double t131;
double t132;
double t133;
double t134;
double t135;
double t136;
double t137;
double t138;
double t139;
double t140;
double t141;
double t142;
double t143;
double t144;
double t145;
double t146;
double t147;
double t148;
double t149;
double t150;
double t151;
double t152;
double t153;
double t154;
double t155;
double t156;
double t157;
double t158;
double t159;
double t160;
double t161;
double t162;
double t163;
double t164;
double t165;
double t166;
double t167;
double t168;
double t169;
double t170;
double t171;
double t172;
double t173;
double t174;
double t175;
double t176;
double t177;
double t178;
double t179;
double t180;
double t181;
double t182;
double t183;
double t184;
double t185;
double t186;
double t187;
double t188;
double t189;
double t190;
double t191;
double t192;
double t193;
double t194;
double t195;
double t196;
double t197;
double t198;
double t199;
double t200;
double t201;
double t202;
double t203;
double t204;
double t205;
double t206;
double t207;
double t208;
double t209;
double t210;
double t211;
double t212;
double t213;
double t214;
double t215;
double t216;
double t217;
double t218;
double t219;
double t220;
double t221;
double t222;
double t223;
double t224;
double t225;
double t226;
double t227;
double t228;
double t229;
double t230;
double t231;
double t232;
double t233;
double t234;
double t235;
double t236;
double t237;
double t238;
double t239;
double t240;
double t241;
double t242;
double t243;
double t244;
double t245;
double t246;
double t247;
double t248;
double t249;
double t250;
double t251;
double t252;
double t253;
double t254;
double t255;
double t256;
double t257;
double t258;
double t259;
double t260;
double t261;
double t262;
double t263;
double t264;
double t265;
double t266;
double t267;
double t268;
double t269;
double t270;
double t271;
double t272;
double t273;
double t274;
double t275;
double t276;
double t277;
double t278;
double t279;
double t280;
double t281;
double t282;
double t283;
double t284;
double t285;
double t286;
double t287;
double t288;
double t289;
double t290;
double t291;
t1=0.5*int_v_ooze;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=int_v_W0-int_v_p340;
double*restrictxx int_v_list004=int_v_list00[4];
t4=t3*int_v_list004[0];
t5=int_v_p340-int_v_r30;
t6=t5*int_v_list003[0];
t7=t6+t4;
t4=int_v_W0-int_v_p120;
t6=t4*t7;
t8=t6+t2;
t6=t3*int_v_list003[0];
double*restrictxx int_v_list002=int_v_list00[2];
t9=t5*int_v_list002[0];
t10=t9+t6;
t6=int_v_p120-int_v_r10;
t9=t6*t10;
t11=t9+t8;
t8=2*int_v_ooze;
t9=t8*0.5;
t12=t9*t11;
t13=int_v_zeta12*int_v_ooze;
t14=int_v_oo2zeta34*t13;
t13=(-1)*t14;
t14=t13*int_v_list003[0];
t15=int_v_oo2zeta34*int_v_list002[0];
t16=t15+t14;
t14=t3*t7;
t15=t14+t16;
t14=t5*t10;
t17=t14+t15;
t14=int_v_zeta34*int_v_ooze;
t15=int_v_oo2zeta12*t14;
t14=(-1)*t15;
t15=t14*t17;
t18=t15+t12;
t12=t13*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t19=int_v_oo2zeta34*int_v_list001[0];
t20=t19+t12;
t12=t3*t10;
t19=t12+t20;
t12=t3*int_v_list002[0];
t21=t5*int_v_list001[0];
t22=t21+t12;
t12=t5*t22;
t21=t12+t19;
t12=int_v_oo2zeta12*t21;
t19=t12+t18;
t18=t9*t7;
t23=t13*int_v_list004[0];
t24=int_v_oo2zeta34*int_v_list003[0];
t25=t24+t23;
double*restrictxx int_v_list005=int_v_list00[5];
t23=t3*int_v_list005[0];
t24=t5*int_v_list004[0];
t26=t24+t23;
t23=t3*t26;
t24=t23+t25;
t23=t5*t7;
t27=t23+t24;
t23=t4*t27;
t24=t23+t18;
t18=t6*t17;
t23=t18+t24;
t18=t4*t23;
t24=t18+t19;
t18=t9*t10;
t19=t4*t17;
t28=t19+t18;
t18=t6*t21;
t19=t18+t28;
t18=t6*t19;
t28=t18+t24;
t18=int_v_ooze*3;
t24=0.5*t18;
t18=t24*t28;
t29=t24*t17;
t30=int_v_zeta12*t8;
t31=int_v_oo2zeta34*t30;
t30=t31*(-1);
t31=t30*t7;
t32=int_v_oo2zeta34*2;
t33=t32*t10;
t34=t33+t31;
t31=t3*t27;
t33=t31+t34;
t31=t5*t17;
t34=t31+t33;
t31=t4*t34;
t33=t31+t29;
t29=t30*t10;
t31=t32*t22;
t35=t31+t29;
t29=t3*t17;
t31=t29+t35;
t29=t5*t21;
t35=t29+t31;
t29=t6*t35;
t31=t29+t33;
t29=int_v_zeta34*t8;
t8=int_v_oo2zeta12*t29;
t29=(-1)*t8;
t8=t29*t31;
t33=t8+t18;
t8=t24*t21;
t18=t4*t35;
t36=t18+t8;
t8=t30*t22;
t18=t3*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t37=t5*int_v_list000[0];
t38=t37+t18;
t18=t32*t38;
t37=t18+t8;
t8=t3*t21;
t18=t8+t37;
t8=t13*int_v_list001[0];
t37=int_v_oo2zeta34*int_v_list000[0];
t39=t37+t8;
t8=t3*t22;
t37=t8+t39;
t8=t5*t38;
t40=t8+t37;
double**restrictxx int_v_list02=int_v_list0[2];
double*restrictxx int_v_list020=int_v_list02[0];
int_v_list020[5]=t40;
t8=t5*t40;
t37=t8+t18;
double**restrictxx int_v_list03=int_v_list0[3];
double*restrictxx int_v_list030=int_v_list03[0];
int_v_list030[9]=t37;
t8=t6*t37;
t18=t8+t36;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list13=int_v_list1[3];
double*restrictxx int_v_list130=int_v_list13[0];
int_v_list130[29]=t18;
t8=int_v_oo2zeta12*2;
t36=t8*t18;
t41=t36+t33;
t33=t24*t23;
t36=t14*t34;
t42=t36+t33;
t33=int_v_oo2zeta12*t35;
t43=t33+t42;
t42=t24*t27;
t44=t30*t26;
t45=t32*t7;
t46=t45+t44;
t44=t13*int_v_list005[0];
t45=int_v_oo2zeta34*int_v_list004[0];
t47=t45+t44;
double*restrictxx int_v_list006=int_v_list00[6];
t44=t3*int_v_list006[0];
t45=t5*int_v_list005[0];
t48=t45+t44;
t44=t3*t48;
t45=t44+t47;
t44=t5*t26;
t49=t44+t45;
t44=t3*t49;
t3=t44+t46;
t44=t5*t27;
t5=t44+t3;
t3=t4*t5;
t44=t3+t42;
t3=t6*t34;
t42=t3+t44;
t3=t4*t42;
t44=t3+t43;
t3=t6*t31;
t43=t3+t44;
t3=t4*t43;
t44=t3+t41;
t3=t24*t19;
t41=t14*t35;
t45=t41+t3;
t3=int_v_oo2zeta12*t37;
t46=t3+t45;
t45=t4*t31;
t50=t45+t46;
t45=t6*t18;
t46=t45+t50;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list23=int_v_list2[3];
double*restrictxx int_v_list230=int_v_list23[0];
int_v_list230[59]=t46;
t45=t6*t46;
t50=t45+t44;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list33=int_v_list3[3];
double*restrictxx int_v_list330=int_v_list33[0];
int_v_list330[99]=t50;
t44=int_v_W2-int_v_p342;
t45=t44*int_v_list004[0];
t51=int_v_p342-int_v_r32;
t52=t51*int_v_list003[0];
t53=t52+t45;
t45=t4*t53;
t52=t44*int_v_list003[0];
t54=t51*int_v_list002[0];
t55=t54+t52;
t52=t6*t55;
t54=t52+t45;
t45=t1*t54;
t52=t44*t7;
t56=t51*t10;
t57=t56+t52;
t52=t14*t57;
t56=t52+t45;
t58=t44*t10;
t59=t51*t22;
t60=t59+t58;
t58=int_v_oo2zeta12*t60;
t59=t58+t56;
t56=t1*t53;
t61=t44*t26;
t62=t51*t7;
t63=t62+t61;
t61=t4*t63;
t62=t61+t56;
t61=t6*t57;
t64=t61+t62;
t61=t4*t64;
t62=t61+t59;
t59=t44*t11;
t61=t1*int_v_list002[0];
t65=t4*t10;
t66=t65+t61;
t65=t6*t22;
t67=t65+t66;
t65=t51*t67;
t66=t65+t59;
t59=t6*t66;
t65=t59+t62;
t59=t9*t65;
t62=t44*t23;
t68=t51*t19;
t69=t68+t62;
t62=t29*t69;
t68=t62+t59;
t62=t44*t19;
t70=t9*t22;
t71=t4*t21;
t72=t71+t70;
t70=t6*t40;
t71=t70+t72;
double**restrictxx int_v_list12=int_v_list1[2];
double*restrictxx int_v_list120=int_v_list12[0];
int_v_list120[17]=t71;
t70=t51*t71;
t72=t70+t62;
int_v_list130[28]=t72;
t62=t8*t72;
t70=t62+t68;
t62=t9*t64;
t68=t44*t27;
t73=t51*t17;
t74=t73+t68;
t68=t14*t74;
t73=t68+t62;
t75=t44*t17;
t76=t51*t21;
t77=t76+t75;
t75=int_v_oo2zeta12*t77;
t76=t75+t73;
t73=t9*t63;
t78=t44*t49;
t79=t51*t27;
t80=t79+t78;
t78=t4*t80;
t79=t78+t73;
t78=t6*t74;
t81=t78+t79;
t78=t4*t81;
t79=t78+t76;
t76=t6*t69;
t78=t76+t79;
t76=t4*t78;
t79=t76+t70;
t70=t44*t28;
t76=t9*t67;
t82=t14*t21;
t83=t82+t76;
t76=int_v_oo2zeta12*t40;
t84=t76+t83;
t83=t4*t19;
t85=t83+t84;
t83=t6*t71;
t84=t83+t85;
double**restrictxx int_v_list22=int_v_list2[2];
double*restrictxx int_v_list220=int_v_list22[0];
int_v_list220[35]=t84;
t83=t51*t84;
t85=t83+t70;
int_v_list230[58]=t85;
t70=t6*t85;
t83=t70+t79;
int_v_list330[98]=t83;
t70=int_v_W1-int_v_p341;
t79=t70*int_v_list004[0];
t86=int_v_p341-int_v_r31;
t87=t86*int_v_list003[0];
t88=t87+t79;
t79=t4*t88;
t87=t70*int_v_list003[0];
t89=t86*int_v_list002[0];
t90=t89+t87;
t87=t6*t90;
t89=t87+t79;
t79=t1*t89;
t87=t70*t7;
t91=t86*t10;
t92=t91+t87;
t87=t14*t92;
t91=t87+t79;
t93=t70*t10;
t94=t86*t22;
t95=t94+t93;
t93=int_v_oo2zeta12*t95;
t94=t93+t91;
t91=t1*t88;
t96=t70*t26;
t97=t86*t7;
t98=t97+t96;
t96=t4*t98;
t97=t96+t91;
t96=t6*t92;
t99=t96+t97;
t96=t4*t99;
t97=t96+t94;
t94=t70*t11;
t96=t86*t67;
t100=t96+t94;
t94=t6*t100;
t96=t94+t97;
t94=t9*t96;
t97=t70*t23;
t101=t86*t19;
t102=t101+t97;
t97=t29*t102;
t101=t97+t94;
t97=t70*t19;
t103=t86*t71;
t104=t103+t97;
int_v_list130[27]=t104;
t97=t8*t104;
t103=t97+t101;
t97=t9*t99;
t101=t70*t27;
t105=t86*t17;
t106=t105+t101;
t101=t14*t106;
t105=t101+t97;
t107=t70*t17;
t108=t86*t21;
t109=t108+t107;
t107=int_v_oo2zeta12*t109;
t108=t107+t105;
t105=t9*t98;
t110=t70*t49;
t111=t86*t27;
t112=t111+t110;
t110=t4*t112;
t111=t110+t105;
t110=t6*t106;
t113=t110+t111;
t110=t4*t113;
t111=t110+t108;
t108=t6*t102;
t110=t108+t111;
t108=t4*t110;
t111=t108+t103;
t103=t70*t28;
t108=t86*t84;
t114=t108+t103;
int_v_list230[57]=t114;
t103=t6*t114;
t108=t103+t111;
int_v_list330[97]=t108;
t103=t44*t53;
t111=t16+t103;
t103=t51*t55;
t115=t103+t111;
t103=t14*t115;
t111=t44*t55;
t116=t20+t111;
t111=t44*int_v_list002[0];
t117=t51*int_v_list001[0];
t118=t117+t111;
t111=t51*t118;
t117=t111+t116;
t111=int_v_oo2zeta12*t117;
t116=t111+t103;
t119=t44*int_v_list005[0];
t120=t51*int_v_list004[0];
t121=t120+t119;
t119=t44*t121;
t120=t25+t119;
t119=t51*t53;
t122=t119+t120;
t119=t4*t122;
t120=t6*t115;
t123=t120+t119;
t119=t4*t123;
t120=t119+t116;
t119=t4*t115;
t124=t6*t117;
t125=t124+t119;
t119=t6*t125;
t124=t119+t120;
t119=t1*t124;
t120=t1*t115;
t126=t13*t7;
t127=int_v_oo2zeta34*t10;
t128=t127+t126;
t126=t44*t63;
t127=t126+t128;
t126=t51*t57;
t129=t126+t127;
t126=t4*t129;
t127=t126+t120;
t126=t13*t10;
t130=int_v_oo2zeta34*t22;
t131=t130+t126;
t126=t44*t57;
t130=t126+t131;
t126=t51*t60;
t132=t126+t130;
t126=t6*t132;
t130=t126+t127;
t126=t29*t130;
t127=t126+t119;
t126=t1*t117;
t133=t4*t132;
t134=t133+t126;
t133=t13*t22;
t135=int_v_oo2zeta34*t38;
t136=t135+t133;
t133=t44*t60;
t135=t133+t136;
t133=t44*t22;
t137=t51*t38;
t138=t137+t133;
int_v_list020[4]=t138;
t133=t51*t138;
t137=t133+t135;
int_v_list030[6]=t137;
t133=t6*t137;
t135=t133+t134;
int_v_list130[26]=t135;
t133=t8*t135;
t134=t133+t127;
t127=t1*t123;
t133=t14*t129;
t139=t133+t127;
t140=int_v_oo2zeta12*t132;
t141=t140+t139;
t139=t1*t122;
t142=t13*t26;
t143=int_v_oo2zeta34*t7;
t144=t143+t142;
t142=t44*t48;
t143=t51*t26;
t145=t143+t142;
t142=t44*t145;
t143=t142+t144;
t142=t51*t63;
t145=t142+t143;
t142=t4*t145;
t143=t142+t139;
t142=t6*t129;
t146=t142+t143;
t142=t4*t146;
t143=t142+t141;
t141=t6*t130;
t142=t141+t143;
t141=t4*t142;
t143=t141+t134;
t134=t1*t125;
t141=t14*t132;
t147=t141+t134;
t148=int_v_oo2zeta12*t137;
t149=t148+t147;
t147=t4*t130;
t150=t147+t149;
t147=t6*t135;
t149=t147+t150;
int_v_list230[56]=t149;
t147=t6*t149;
t150=t147+t143;
int_v_list330[96]=t150;
t143=t44*t88;
t147=t51*t90;
t151=t147+t143;
t143=t14*t151;
t147=t44*t90;
t152=t70*int_v_list002[0];
t153=t86*int_v_list001[0];
t154=t153+t152;
t152=t51*t154;
t153=t152+t147;
t147=int_v_oo2zeta12*t153;
t152=t147+t143;
t155=t70*int_v_list005[0];
t156=t86*int_v_list004[0];
t157=t156+t155;
t155=t44*t157;
t156=t51*t88;
t158=t156+t155;
t155=t4*t158;
t156=t6*t151;
t159=t156+t155;
t155=t4*t159;
t156=t155+t152;
t152=t4*t151;
t155=t6*t153;
t160=t155+t152;
t152=t6*t160;
t155=t152+t156;
t152=t1*t155;
t156=t44*t99;
t161=t51*t100;
t162=t161+t156;
t156=t29*t162;
t161=t156+t152;
t152=t44*t100;
t156=t1*t154;
t163=t4*t95;
t164=t163+t156;
t163=t70*t22;
t165=t86*t38;
t38=t165+t163;
int_v_list020[3]=t38;
t163=t6*t38;
t165=t163+t164;
int_v_list120[15]=t165;
t163=t51*t165;
t164=t163+t152;
int_v_list130[25]=t164;
t152=t8*t164;
t163=t152+t161;
t152=t1*t159;
t161=t44*t98;
t166=t51*t92;
t167=t166+t161;
t161=t14*t167;
t166=t161+t152;
t152=t44*t92;
t168=t51*t95;
t169=t168+t152;
t152=int_v_oo2zeta12*t169;
t168=t152+t166;
t166=t1*t158;
t170=t70*t48;
t48=t86*t26;
t26=t48+t170;
t48=t44*t26;
t170=t51*t98;
t171=t170+t48;
t48=t4*t171;
t170=t48+t166;
t48=t6*t167;
t166=t48+t170;
t48=t4*t166;
t170=t48+t168;
t48=t6*t162;
t168=t48+t170;
t48=t4*t168;
t170=t48+t163;
t48=t44*t96;
t163=t4*t90;
t172=t6*t154;
t173=t172+t163;
t163=t1*t173;
t172=t14*t95;
t174=t172+t163;
t175=int_v_oo2zeta12*t38;
t176=t175+t174;
t174=t4*t100;
t177=t174+t176;
t174=t6*t165;
t176=t174+t177;
int_v_list220[33]=t176;
t174=t51*t176;
t177=t174+t48;
int_v_list230[55]=t177;
t48=t6*t177;
t174=t48+t170;
int_v_list330[95]=t174;
t48=t70*t88;
t170=t16+t48;
t16=t86*t90;
t48=t16+t170;
t16=t14*t48;
t170=t70*t90;
t178=t20+t170;
t20=t86*t154;
t170=t20+t178;
t20=int_v_oo2zeta12*t170;
t178=t20+t16;
t179=t70*t157;
t180=t25+t179;
t25=t86*t88;
t179=t25+t180;
t25=t4*t179;
t180=t6*t48;
t181=t180+t25;
t25=t4*t181;
t180=t25+t178;
t25=t4*t48;
t182=t6*t170;
t183=t182+t25;
t25=t6*t183;
t182=t25+t180;
t25=t1*t182;
t180=t1*t48;
t184=t70*t98;
t185=t128+t184;
t128=t86*t92;
t184=t128+t185;
t128=t4*t184;
t185=t128+t180;
t128=t70*t92;
t180=t131+t128;
t128=t86*t95;
t131=t128+t180;
t128=t6*t131;
t180=t128+t185;
t128=t29*t180;
t185=t128+t25;
t128=t1*t170;
t186=t4*t131;
t187=t186+t128;
t186=t70*t95;
t188=t136+t186;
t136=t86*t38;
t186=t136+t188;
int_v_list030[4]=t186;
t136=t6*t186;
t188=t136+t187;
int_v_list130[24]=t188;
t136=t8*t188;
t187=t136+t185;
t136=t1*t181;
t185=t14*t184;
t189=t185+t136;
t190=int_v_oo2zeta12*t131;
t191=t190+t189;
t189=t1*t179;
t192=t70*t26;
t193=t144+t192;
t144=t86*t98;
t192=t144+t193;
t144=t4*t192;
t193=t144+t189;
t144=t6*t184;
t189=t144+t193;
t144=t4*t189;
t193=t144+t191;
t144=t6*t180;
t191=t144+t193;
t144=t4*t191;
t193=t144+t187;
t144=t1*t183;
t187=t14*t131;
t194=t187+t144;
t195=int_v_oo2zeta12*t186;
t196=t195+t194;
t194=t4*t180;
t197=t194+t196;
t194=t6*t188;
t196=t194+t197;
int_v_list230[54]=t196;
t194=t6*t196;
t197=t194+t193;
int_v_list330[94]=t197;
t193=t30*t53;
t194=t32*t55;
t198=t194+t193;
t193=t44*t122;
t194=t193+t198;
t193=t51*t115;
t198=t193+t194;
t193=t4*t198;
t194=t30*t55;
t199=t32*t118;
t200=t199+t194;
t194=t44*t115;
t199=t194+t200;
t194=t51*t117;
t200=t194+t199;
t194=t6*t200;
t199=t194+t193;
t193=t29*t199;
t194=t4*t200;
t201=t30*t118;
t202=t44*int_v_list001[0];
t203=t51*int_v_list000[0];
t204=t203+t202;
t202=t32*t204;
t203=t202+t201;
t201=t44*t117;
t202=t201+t203;
t201=t44*t118;
t203=t39+t201;
t201=t51*t204;
t204=t201+t203;
int_v_list020[2]=t204;
t201=t51*t204;
t203=t201+t202;
int_v_list030[3]=t203;
t201=t6*t203;
t202=t201+t194;
int_v_list130[23]=t202;
t194=t8*t202;
t201=t194+t193;
t193=t14*t198;
t194=int_v_oo2zeta12*t200;
t205=t194+t193;
t206=t30*t121;
t207=t32*t53;
t208=t207+t206;
t206=t44*int_v_list006[0];
t207=t51*int_v_list005[0];
t209=t207+t206;
t206=t44*t209;
t207=t47+t206;
t206=t51*t121;
t121=t206+t207;
t206=t44*t121;
t121=t206+t208;
t206=t51*t122;
t207=t206+t121;
t121=t4*t207;
t206=t6*t198;
t208=t206+t121;
t121=t4*t208;
t206=t121+t205;
t121=t6*t199;
t209=t121+t206;
t121=t4*t209;
t206=t121+t201;
t121=t14*t200;
t201=int_v_oo2zeta12*t203;
t210=t201+t121;
t211=t4*t199;
t212=t211+t210;
t211=t6*t202;
t213=t211+t212;
int_v_list230[53]=t213;
t211=t6*t213;
t212=t211+t206;
int_v_list330[93]=t212;
t206=t13*t88;
t211=int_v_oo2zeta34*t90;
t214=t211+t206;
t206=t44*t158;
t211=t206+t214;
t206=t51*t151;
t214=t206+t211;
t206=t4*t214;
t211=t13*t90;
t215=int_v_oo2zeta34*t154;
t216=t215+t211;
t211=t44*t151;
t215=t211+t216;
t211=t51*t153;
t216=t211+t215;
t211=t6*t216;
t215=t211+t206;
t206=t29*t215;
t211=t4*t216;
t217=t13*t154;
t218=t70*int_v_list001[0];
t219=t86*int_v_list000[0];
t220=t219+t218;
t218=int_v_oo2zeta34*t220;
t219=t218+t217;
t217=t44*t153;
t218=t217+t219;
t217=t44*t154;
t219=t51*t220;
t221=t219+t217;
int_v_list020[1]=t221;
t217=t51*t221;
t219=t217+t218;
int_v_list030[2]=t219;
t217=t6*t219;
t218=t217+t211;
int_v_list130[22]=t218;
t211=t8*t218;
t217=t211+t206;
t206=t14*t214;
t211=int_v_oo2zeta12*t216;
t222=t211+t206;
t223=t13*t157;
t13=int_v_oo2zeta34*t88;
t224=t13+t223;
t13=t70*int_v_list006[0];
t223=t86*int_v_list005[0];
t225=t223+t13;
t13=t44*t225;
t223=t51*t157;
t226=t223+t13;
t13=t44*t226;
t223=t13+t224;
t13=t51*t158;
t224=t13+t223;
t13=t4*t224;
t223=t6*t214;
t226=t223+t13;
t13=t4*t226;
t223=t13+t222;
t13=t6*t215;
t222=t13+t223;
t13=t4*t222;
t223=t13+t217;
t13=t14*t216;
t217=int_v_oo2zeta12*t219;
t227=t217+t13;
t228=t4*t215;
t229=t228+t227;
t227=t6*t218;
t228=t227+t229;
int_v_list230[52]=t228;
t227=t6*t228;
t229=t227+t223;
int_v_list330[92]=t229;
t223=t44*t179;
t227=t51*t48;
t230=t227+t223;
t223=t4*t230;
t227=t44*t48;
t231=t51*t170;
t232=t231+t227;
t227=t6*t232;
t231=t227+t223;
t223=t29*t231;
t227=t4*t232;
t233=t44*t170;
t234=t70*t154;
t235=t39+t234;
t39=t86*t220;
t234=t39+t235;
int_v_list020[0]=t234;
t39=t51*t234;
t235=t39+t233;
int_v_list030[1]=t235;
t39=t6*t235;
t233=t39+t227;
int_v_list130[21]=t233;
t39=t8*t233;
t227=t39+t223;
t39=t14*t230;
t223=int_v_oo2zeta12*t232;
t236=t223+t39;
t237=t70*t225;
t225=t47+t237;
t47=t86*t157;
t237=t47+t225;
t47=t44*t237;
t225=t51*t179;
t238=t225+t47;
t47=t4*t238;
t225=t6*t230;
t239=t225+t47;
t47=t4*t239;
t225=t47+t236;
t47=t6*t231;
t236=t47+t225;
t47=t4*t236;
t225=t47+t227;
t47=t44*t182;
t227=t14*t170;
t240=int_v_oo2zeta12*t234;
t241=t240+t227;
t242=t4*t183;
t243=t242+t241;
t242=t4*t170;
t244=t6*t234;
t245=t244+t242;
int_v_list120[12]=t245;
t242=t6*t245;
t244=t242+t243;
int_v_list220[30]=t244;
t242=t51*t244;
t243=t242+t47;
int_v_list230[51]=t243;
t47=t6*t243;
t242=t47+t225;
int_v_list330[91]=t242;
t47=t30*t88;
t225=t32*t90;
t246=t225+t47;
t47=t70*t179;
t225=t47+t246;
t47=t86*t48;
t246=t47+t225;
t47=t4*t246;
t225=t30*t90;
t247=t32*t154;
t248=t247+t225;
t225=t70*t48;
t247=t225+t248;
t225=t86*t170;
t248=t225+t247;
t225=t6*t248;
t247=t225+t47;
t47=t29*t247;
t225=t4*t248;
t249=t30*t154;
t250=t32*t220;
t220=t250+t249;
t249=t70*t170;
t250=t249+t220;
t220=t86*t234;
t249=t220+t250;
int_v_list030[0]=t249;
t220=t6*t249;
t250=t220+t225;
int_v_list130[20]=t250;
t220=t8*t250;
t225=t220+t47;
t47=t14*t246;
t220=int_v_oo2zeta12*t248;
t251=t220+t47;
t252=t30*t157;
t30=t32*t88;
t32=t30+t252;
t30=t70*t237;
t157=t30+t32;
t30=t86*t179;
t32=t30+t157;
t30=t4*t32;
t157=t6*t246;
t252=t157+t30;
t30=t4*t252;
t157=t30+t251;
t30=t6*t247;
t253=t30+t157;
t30=t4*t253;
t157=t30+t225;
t30=t14*t248;
t225=int_v_oo2zeta12*t249;
t254=t225+t30;
t255=t4*t247;
t256=t255+t254;
t255=t6*t250;
t257=t255+t256;
int_v_list230[50]=t257;
t255=t6*t257;
t256=t255+t157;
int_v_list330[90]=t256;
t157=int_v_W2-int_v_p122;
t255=t157*t43;
t258=int_v_p122-int_v_r12;
t259=t258*t46;
t260=t259+t255;
int_v_list330[89]=t260;
t255=t1*t28;
t259=t157*t78;
t261=t259+t255;
t259=t258*t85;
t262=t259+t261;
int_v_list330[88]=t262;
t259=t157*t110;
t261=t258*t114;
t263=t261+t259;
int_v_list330[87]=t263;
t259=t157*t142;
t261=t59+t259;
t59=t258*t149;
t259=t59+t261;
int_v_list330[86]=t259;
t59=t1*t96;
t261=t157*t168;
t264=t261+t59;
t59=t258*t177;
t261=t59+t264;
int_v_list330[85]=t261;
t59=t157*t191;
t264=t258*t196;
t265=t264+t59;
int_v_list330[84]=t265;
t59=t24*t124;
t264=t157*t209;
t266=t264+t59;
t59=t258*t213;
t264=t59+t266;
int_v_list330[83]=t264;
t59=t9*t155;
t266=t157*t222;
t267=t266+t59;
t266=t258*t228;
t268=t266+t267;
int_v_list330[82]=t268;
t266=t157*t236;
t267=t25+t266;
t25=t258*t243;
t266=t25+t267;
int_v_list330[81]=t266;
t25=t157*t253;
t267=t258*t257;
t269=t267+t25;
int_v_list330[80]=t269;
t25=int_v_W1-int_v_p121;
t267=t43*t25;
t43=int_v_p121-int_v_r11;
t270=t43*t46;
t46=t270+t267;
int_v_list330[79]=t46;
t267=t25*t78;
t78=t43*t85;
t85=t78+t267;
int_v_list330[78]=t85;
t78=t25*t110;
t110=t255+t78;
t78=t43*t114;
t114=t78+t110;
int_v_list330[77]=t114;
t78=t25*t142;
t110=t43*t149;
t142=t110+t78;
int_v_list330[76]=t142;
t78=t25*t168;
t110=t1*t65;
t149=t110+t78;
t78=t43*t177;
t110=t78+t149;
int_v_list330[75]=t110;
t78=t25*t191;
t149=t94+t78;
t78=t43*t196;
t94=t78+t149;
int_v_list330[74]=t94;
t78=t25*t209;
t149=t43*t213;
t168=t149+t78;
int_v_list330[73]=t168;
t78=t25*t222;
t149=t119+t78;
t78=t43*t228;
t119=t78+t149;
int_v_list330[72]=t119;
t78=t25*t236;
t149=t59+t78;
t59=t43*t243;
t78=t59+t149;
int_v_list330[71]=t78;
t59=t24*t182;
t149=t25*t253;
t177=t149+t59;
t59=t43*t257;
t149=t59+t177;
int_v_list330[70]=t149;
t59=t14*t31;
t177=int_v_oo2zeta12*t18;
t191=t177+t59;
t59=t157*t42;
t177=t258*t31;
t196=t177+t59;
t59=t157*t196;
t177=t59+t191;
t59=t157*t31;
t196=t258*t18;
t209=t196+t59;
int_v_list230[49]=t209;
t59=t258*t209;
t196=t59+t177;
int_v_list330[69]=t196;
t59=t157*t23;
t177=t258*t19;
t209=t177+t59;
t59=t1*t209;
t177=t14*t69;
t213=t177+t59;
t59=int_v_oo2zeta12*t72;
t222=t59+t213;
t213=t1*t23;
t228=t157*t81;
t236=t228+t213;
t228=t258*t69;
t243=t228+t236;
t228=t157*t243;
t236=t228+t222;
t222=t1*t19;
t228=t157*t69;
t243=t228+t222;
t228=t258*t72;
t253=t228+t243;
int_v_list230[48]=t253;
t228=t258*t253;
t243=t228+t236;
int_v_list330[68]=t243;
t228=t14*t102;
t236=int_v_oo2zeta12*t104;
t253=t236+t228;
t255=t157*t113;
t257=t258*t102;
t267=t257+t255;
t255=t157*t267;
t257=t255+t253;
t253=t157*t102;
t255=t258*t104;
t267=t255+t253;
int_v_list230[47]=t267;
t253=t258*t267;
t255=t253+t257;
int_v_list330[67]=t255;
t253=t1*t11;
t257=t157*t64;
t267=t257+t253;
t257=t258*t66;
t270=t257+t267;
t257=t9*t270;
t267=t14*t130;
t271=t267+t257;
t257=int_v_oo2zeta12*t135;
t272=t257+t271;
t271=t157*t146;
t273=t62+t271;
t62=t258*t130;
t271=t62+t273;
t62=t157*t271;
t271=t62+t272;
t62=t157*t130;
t272=t9*t66;
t273=t272+t62;
t62=t258*t135;
t272=t62+t273;
int_v_list230[46]=t272;
t62=t258*t272;
t272=t62+t271;
int_v_list330[66]=t272;
t62=t157*t99;
t271=t258*t100;
t273=t271+t62;
t62=t1*t273;
t271=t14*t162;
t274=t271+t62;
t62=int_v_oo2zeta12*t164;
t275=t62+t274;
t274=t1*t99;
t276=t157*t166;
t277=t276+t274;
t274=t258*t162;
t276=t274+t277;
t274=t157*t276;
t276=t274+t275;
t274=t1*t100;
t275=t157*t162;
t277=t275+t274;
t274=t258*t164;
t164=t274+t277;
int_v_list230[45]=t164;
t274=t258*t164;
t164=t274+t276;
int_v_list330[65]=t164;
t274=t14*t180;
t275=int_v_oo2zeta12*t188;
t276=t275+t274;
t277=t157*t189;
t278=t258*t180;
t279=t278+t277;
t277=t157*t279;
t278=t277+t276;
t276=t157*t180;
t277=t258*t188;
t279=t277+t276;
int_v_list230[44]=t279;
t276=t258*t279;
t277=t276+t278;
int_v_list330[64]=t277;
t276=t9*t54;
t278=t157*t123;
t279=t278+t276;
t276=t258*t125;
t278=t276+t279;
t276=t24*t278;
t279=t14*t199;
t280=t279+t276;
t276=int_v_oo2zeta12*t202;
t281=t276+t280;
t280=t24*t123;
t282=t157*t208;
t283=t282+t280;
t280=t258*t199;
t282=t280+t283;
t280=t157*t282;
t282=t280+t281;
t280=t24*t125;
t281=t157*t199;
t283=t281+t280;
t280=t258*t202;
t281=t280+t283;
int_v_list230[43]=t281;
t280=t258*t281;
t281=t280+t282;
int_v_list330[63]=t281;
t280=t157*t159;
t282=t79+t280;
t79=t258*t160;
t280=t79+t282;
t79=t9*t280;
t282=t14*t215;
t283=t282+t79;
t79=int_v_oo2zeta12*t218;
t284=t79+t283;
t283=t9*t159;
t285=t157*t226;
t286=t285+t283;
t285=t258*t215;
t287=t285+t286;
t285=t157*t287;
t286=t285+t284;
t284=t9*t160;
t285=t157*t215;
t287=t285+t284;
t284=t258*t218;
t285=t284+t287;
int_v_list230[42]=t285;
t284=t258*t285;
t285=t284+t286;
int_v_list330[62]=t285;
t284=t157*t181;
t286=t258*t183;
t287=t286+t284;
t284=t1*t287;
t286=t14*t231;
t288=t286+t284;
t284=int_v_oo2zeta12*t233;
t289=t284+t288;
t288=t157*t239;
t290=t136+t288;
t136=t258*t231;
t288=t136+t290;
t136=t157*t288;
t288=t136+t289;
t136=t157*t231;
t289=t144+t136;
t136=t258*t233;
t144=t136+t289;
int_v_list230[41]=t144;
t136=t258*t144;
t144=t136+t288;
int_v_list330[61]=t144;
t136=t14*t247;
t233=int_v_oo2zeta12*t250;
t288=t233+t136;
t289=t157*t252;
t290=t258*t247;
t291=t290+t289;
t289=t157*t291;
t290=t289+t288;
t288=t157*t247;
t289=t258*t250;
t291=t289+t288;
int_v_list230[40]=t291;
t288=t258*t291;
t289=t288+t290;
int_v_list330[60]=t289;
t288=t25*t42;
t42=t43*t31;
t290=t42+t288;
t42=t157*t290;
t288=t25*t31;
t31=t43*t18;
t18=t31+t288;
int_v_list230[39]=t18;
t31=t258*t18;
t288=t31+t42;
int_v_list330[59]=t288;
t31=t25*t23;
t23=t43*t19;
t42=t23+t31;
t23=t1*t42;
t31=t25*t81;
t81=t43*t69;
t291=t81+t31;
t31=t157*t291;
t81=t31+t23;
t31=t25*t69;
t69=t43*t72;
t72=t69+t31;
int_v_list230[38]=t72;
t31=t258*t72;
t69=t31+t81;
int_v_list330[58]=t69;
t31=t25*t113;
t81=t213+t31;
t31=t43*t102;
t113=t31+t81;
t31=t157*t113;
t81=t25*t102;
t102=t222+t81;
t81=t43*t104;
t104=t81+t102;
int_v_list230[37]=t104;
t81=t258*t104;
t102=t81+t31;
int_v_list330[57]=t102;
t31=t25*t64;
t81=t43*t66;
t213=t81+t31;
t31=t9*t213;
t81=t25*t146;
t146=t43*t130;
t222=t146+t81;
t81=t157*t222;
t146=t81+t31;
t31=t25*t130;
t81=t43*t135;
t130=t81+t31;
int_v_list230[36]=t130;
t31=t258*t130;
t81=t31+t146;
int_v_list330[56]=t81;
t31=t25*t99;
t99=t253+t31;
t31=t43*t100;
t135=t31+t99;
t31=t1*t135;
t99=t25*t166;
t146=t1*t64;
t64=t146+t99;
t99=t43*t162;
t146=t99+t64;
t64=t157*t146;
t99=t64+t31;
t31=t44*t135;
t64=t25*t100;
t162=t1*t67;
t166=t162+t64;
t64=t43*t165;
t253=t64+t166;
int_v_list220[21]=t253;
t64=t51*t253;
t166=t64+t31;
int_v_list230[35]=t166;
t31=t258*t166;
t64=t31+t99;
int_v_list330[55]=t64;
t31=t25*t189;
t99=t97+t31;
t31=t43*t180;
t97=t31+t99;
t31=t157*t97;
t99=t25*t180;
t180=t9*t100;
t189=t180+t99;
t99=t43*t188;
t180=t99+t189;
int_v_list230[34]=t180;
t99=t258*t180;
t188=t99+t31;
int_v_list330[54]=t188;
t31=t25*t123;
t99=t43*t125;
t123=t99+t31;
t31=t24*t123;
t99=t25*t208;
t189=t43*t199;
t208=t189+t99;
t99=t157*t208;
t189=t99+t31;
t31=t25*t199;
t99=t43*t202;
t199=t99+t31;
int_v_list230[33]=t199;
t31=t258*t199;
t99=t31+t189;
int_v_list330[53]=t99;
t31=t25*t159;
t159=t45+t31;
t31=t43*t160;
t45=t31+t159;
t31=t9*t45;
t159=t25*t226;
t189=t127+t159;
t127=t43*t215;
t159=t127+t189;
t127=t157*t159;
t189=t127+t31;
t127=t25*t215;
t202=t134+t127;
t127=t43*t218;
t134=t127+t202;
int_v_list230[32]=t134;
t127=t258*t134;
t202=t127+t189;
int_v_list330[52]=t202;
t127=t9*t89;
t189=t25*t181;
t215=t189+t127;
t127=t43*t183;
t189=t127+t215;
t127=t1*t189;
t215=t25*t239;
t218=t283+t215;
t215=t43*t231;
t226=t215+t218;
t215=t157*t226;
t218=t215+t127;
t127=t44*t189;
t215=t9*t173;
t231=t25*t183;
t239=t231+t215;
t215=t43*t245;
t231=t215+t239;
int_v_list220[18]=t231;
t215=t51*t231;
t239=t215+t127;
int_v_list230[31]=t239;
t127=t258*t239;
t215=t127+t218;
int_v_list330[51]=t215;
t127=t24*t181;
t181=t25*t252;
t218=t181+t127;
t127=t43*t247;
t181=t127+t218;
t127=t157*t181;
t218=t24*t183;
t252=t25*t247;
t247=t252+t218;
t218=t43*t250;
t250=t218+t247;
int_v_list230[30]=t250;
t218=t258*t250;
t247=t218+t127;
int_v_list330[50]=t247;
t127=t25*t290;
t218=t191+t127;
t127=t43*t18;
t18=t127+t218;
int_v_list330[49]=t18;
t127=t59+t177;
t59=t25*t291;
t177=t59+t127;
t59=t43*t72;
t72=t59+t177;
int_v_list330[48]=t72;
t59=t228+t23;
t23=t236+t59;
t59=t25*t113;
t113=t59+t23;
t23=t43*t104;
t59=t23+t113;
int_v_list330[47]=t59;
t23=t257+t267;
t104=t25*t222;
t113=t104+t23;
t23=t43*t130;
t104=t23+t113;
int_v_list330[46]=t104;
t23=t1*t213;
t113=t271+t23;
t23=t62+t113;
t62=t25*t146;
t113=t62+t23;
t23=t43*t166;
t62=t23+t113;
int_v_list330[45]=t62;
t23=t9*t135;
t113=t274+t23;
t23=t275+t113;
t113=t25*t97;
t97=t113+t23;
t23=t43*t180;
t113=t23+t97;
int_v_list330[44]=t113;
t23=t276+t279;
t97=t25*t208;
t127=t97+t23;
t23=t43*t199;
t97=t23+t127;
int_v_list330[43]=t97;
t23=t1*t123;
t127=t282+t23;
t23=t79+t127;
t79=t25*t159;
t127=t79+t23;
t23=t43*t134;
t79=t23+t127;
int_v_list330[42]=t79;
t23=t286+t31;
t31=t284+t23;
t23=t25*t226;
t127=t23+t31;
t23=t43*t239;
t31=t23+t127;
int_v_list330[41]=t31;
t23=t24*t189;
t127=t136+t23;
t23=t233+t127;
t127=t25*t181;
t130=t127+t23;
t23=t43*t250;
t127=t23+t130;
int_v_list330[40]=t127;
t23=t157*t34;
t130=t258*t35;
t134=t130+t23;
t23=t29*t134;
t130=t157*t35;
t136=t258*t37;
t146=t136+t130;
int_v_list130[19]=t146;
t130=t8*t146;
t136=t130+t23;
t23=t33+t36;
t33=t157*t5;
t36=t258*t34;
t130=t36+t33;
t33=t157*t130;
t36=t33+t23;
t33=t258*t134;
t130=t33+t36;
t33=t157*t130;
t36=t33+t136;
t33=t3+t41;
t3=t157*t134;
t41=t3+t33;
t3=t258*t146;
t130=t3+t41;
int_v_list230[29]=t130;
t3=t258*t130;
t41=t3+t36;
int_v_list330[39]=t41;
t3=t12+t15;
t12=t157*t27;
t15=t258*t17;
t36=t15+t12;
t12=t157*t36;
t15=t12+t3;
t12=t157*t17;
t130=t258*t21;
t134=t130+t12;
t12=t258*t134;
t130=t12+t15;
t12=t24*t130;
t15=t29*t36;
t136=t8*t134;
t146=t136+t15;
t15=t14*t27;
t136=int_v_oo2zeta12*t17;
t159=t136+t15;
t15=t157*t49;
t49=t258*t27;
t136=t49+t15;
t15=t157*t136;
t49=t15+t159;
t15=t258*t36;
t36=t15+t49;
t15=t157*t36;
t36=t15+t146;
t15=t258*t130;
t49=t15+t36;
t15=t44*t49;
t36=t15+t12;
t12=t29*t134;
t15=t157*t21;
t136=t258*t40;
t146=t136+t15;
int_v_list120[11]=t146;
t15=t8*t146;
t136=t15+t12;
t12=t157*t130;
t15=t12+t136;
t12=t76+t82;
t76=t157*t134;
t82=t76+t12;
t76=t258*t146;
t136=t76+t82;
int_v_list220[17]=t136;
t76=t258*t136;
t82=t76+t15;
double**restrictxx int_v_list32=int_v_list3[2];
double*restrictxx int_v_list320=int_v_list32[0];
int_v_list320[23]=t82;
t15=t51*t82;
t76=t15+t36;
int_v_list330[38]=t76;
t15=t70*t49;
t36=t86*t82;
t49=t36+t15;
int_v_list330[37]=t49;
t15=t157*t7;
t36=t258*t10;
t82=t36+t15;
t15=t1*t82;
t36=t52+t15;
t15=t58+t36;
t36=t157*t63;
t146=t1*t7;
t159=t146+t36;
t36=t258*t57;
t166=t36+t159;
t36=t157*t166;
t159=t36+t15;
t15=t157*t57;
t36=t1*t10;
t177=t36+t15;
t15=t258*t60;
t180=t15+t177;
t15=t258*t180;
t177=t15+t159;
t15=t9*t177;
t159=t157*t129;
t181=t9*t57;
t191=t181+t159;
t159=t258*t132;
t181=t159+t191;
t159=t29*t181;
t191=t159+t15;
t15=t157*t132;
t159=t9*t60;
t199=t159+t15;
t15=t258*t137;
t159=t15+t199;
int_v_list130[16]=t159;
t15=t8*t159;
t199=t15+t191;
t15=t9*t166;
t166=t133+t15;
t15=t140+t166;
t166=t157*t145;
t191=t73+t166;
t73=t258*t129;
t166=t73+t191;
t73=t157*t166;
t166=t73+t15;
t15=t258*t181;
t73=t15+t166;
t15=t157*t73;
t73=t15+t199;
t15=t9*t180;
t166=t141+t15;
t15=t148+t166;
t166=t157*t181;
t181=t166+t15;
t15=t258*t159;
t159=t15+t181;
int_v_list230[26]=t159;
t15=t258*t159;
t159=t15+t73;
int_v_list330[36]=t159;
t15=t93+t87;
t73=t157*t98;
t166=t258*t92;
t181=t166+t73;
t73=t157*t181;
t166=t73+t15;
t15=t157*t92;
t73=t258*t95;
t191=t73+t15;
t15=t258*t191;
t73=t15+t166;
t15=t24*t73;
t166=t29*t181;
t199=t8*t191;
t208=t199+t166;
t166=t14*t98;
t199=int_v_oo2zeta12*t92;
t218=t199+t166;
t166=t157*t26;
t26=t258*t98;
t199=t26+t166;
t26=t157*t199;
t166=t26+t218;
t26=t258*t181;
t181=t26+t166;
t26=t157*t181;
t166=t26+t208;
t26=t258*t73;
t181=t26+t166;
t26=t44*t181;
t166=t26+t15;
t15=t29*t191;
t26=t157*t95;
t181=t258*t38;
t199=t181+t26;
int_v_list120[9]=t199;
t26=t8*t199;
t181=t26+t15;
t15=t157*t73;
t26=t15+t181;
t15=t175+t172;
t181=t157*t191;
t208=t181+t15;
t15=t258*t199;
t181=t15+t208;
int_v_list220[15]=t181;
t15=t258*t181;
t199=t15+t26;
int_v_list320[21]=t199;
t15=t51*t199;
t26=t15+t166;
int_v_list330[35]=t26;
t15=t157*t184;
t166=t258*t131;
t199=t166+t15;
t15=t29*t199;
t166=t157*t131;
t208=t258*t186;
t218=t208+t166;
int_v_list130[14]=t218;
t166=t8*t218;
t208=t166+t15;
t15=t190+t185;
t166=t157*t192;
t222=t258*t184;
t226=t222+t166;
t166=t157*t226;
t222=t166+t15;
t15=t258*t199;
t166=t15+t222;
t15=t157*t166;
t166=t15+t208;
t15=t195+t187;
t208=t157*t199;
t199=t208+t15;
t15=t258*t218;
t208=t15+t199;
int_v_list230[24]=t208;
t15=t258*t208;
t199=t15+t166;
int_v_list330[34]=t199;
t15=t157*t53;
t166=t2+t15;
t15=t258*t55;
t208=t15+t166;
t15=t9*t208;
t166=t103+t15;
t15=t111+t166;
t103=t9*t53;
t111=t157*t122;
t166=t111+t103;
t103=t258*t115;
t111=t103+t166;
t103=t157*t111;
t166=t103+t15;
t15=t9*t55;
t103=t157*t115;
t218=t103+t15;
t15=t258*t117;
t103=t15+t218;
t15=t258*t103;
t218=t15+t166;
t15=t24*t218;
t166=t24*t115;
t222=t157*t198;
t226=t222+t166;
t166=t258*t200;
t222=t166+t226;
t166=t29*t222;
t226=t166+t15;
t15=t24*t117;
t166=t157*t200;
t228=t166+t15;
t15=t258*t203;
t166=t15+t228;
int_v_list130[13]=t166;
t15=t8*t166;
t228=t15+t226;
t15=t24*t111;
t111=t193+t15;
t15=t194+t111;
t111=t24*t122;
t193=t157*t207;
t194=t193+t111;
t111=t258*t198;
t193=t111+t194;
t111=t157*t193;
t193=t111+t15;
t15=t258*t222;
t111=t15+t193;
t15=t157*t111;
t111=t15+t228;
t15=t24*t103;
t193=t121+t15;
t15=t201+t193;
t121=t157*t222;
t193=t121+t15;
t15=t258*t166;
t121=t15+t193;
int_v_list230[23]=t121;
t15=t258*t121;
t121=t15+t111;
int_v_list330[33]=t121;
t15=t157*t88;
t111=t258*t90;
t166=t111+t15;
t15=t1*t166;
t111=t143+t15;
t15=t147+t111;
t111=t157*t158;
t193=t91+t111;
t91=t258*t151;
t111=t91+t193;
t91=t157*t111;
t193=t91+t15;
t15=t157*t151;
t91=t1*t90;
t194=t91+t15;
t15=t258*t153;
t91=t15+t194;
t15=t258*t91;
t194=t15+t193;
t15=t9*t194;
t193=t9*t151;
t201=t157*t214;
t222=t201+t193;
t193=t258*t216;
t201=t193+t222;
t193=t29*t201;
t222=t193+t15;
t15=t9*t153;
t193=t157*t216;
t226=t193+t15;
t15=t258*t219;
t193=t15+t226;
int_v_list130[12]=t193;
t15=t8*t193;
t226=t15+t222;
t15=t9*t111;
t111=t206+t15;
t15=t211+t111;
t111=t9*t158;
t222=t157*t224;
t228=t222+t111;
t222=t258*t214;
t233=t222+t228;
t222=t157*t233;
t228=t222+t15;
t15=t258*t201;
t222=t15+t228;
t15=t157*t222;
t222=t15+t226;
t15=t9*t91;
t226=t13+t15;
t15=t217+t226;
t226=t157*t201;
t201=t226+t15;
t15=t258*t193;
t193=t15+t201;
int_v_list230[22]=t193;
t15=t258*t193;
t193=t15+t222;
int_v_list330[32]=t193;
t15=t157*t179;
t201=t258*t48;
t222=t201+t15;
t15=t157*t222;
t201=t178+t15;
t15=t157*t48;
t178=t258*t170;
t226=t178+t15;
t15=t258*t226;
t178=t15+t201;
t15=t24*t178;
t201=t29*t222;
t228=t8*t226;
t233=t228+t201;
t201=t157*t237;
t228=t258*t179;
t236=t228+t201;
t201=t157*t236;
t228=t14*t179;
t236=int_v_oo2zeta12*t48;
t237=t236+t228;
t228=t237+t201;
t201=t258*t222;
t222=t201+t228;
t201=t157*t222;
t222=t201+t233;
t201=t258*t178;
t228=t201+t222;
t201=t44*t228;
t222=t201+t15;
t15=t29*t226;
t201=t157*t170;
t228=t258*t234;
t233=t228+t201;
int_v_list120[6]=t233;
t201=t8*t233;
t228=t201+t15;
t15=t157*t178;
t201=t15+t228;
t15=t157*t226;
t228=t241+t15;
t15=t258*t233;
t233=t15+t228;
int_v_list220[12]=t233;
t15=t258*t233;
t228=t15+t201;
int_v_list320[18]=t228;
t15=t51*t228;
t201=t15+t222;
int_v_list330[31]=t201;
t15=t157*t246;
t222=t258*t248;
t228=t222+t15;
t15=t29*t228;
t222=t157*t248;
t236=t258*t249;
t237=t236+t222;
int_v_list130[10]=t237;
t222=t8*t237;
t236=t222+t15;
t15=t157*t32;
t222=t258*t246;
t239=t222+t15;
t15=t157*t239;
t222=t251+t15;
t15=t258*t228;
t239=t15+t222;
t15=t157*t239;
t222=t15+t236;
t15=t157*t228;
t228=t254+t15;
t15=t258*t237;
t236=t15+t228;
int_v_list230[20]=t236;
t15=t258*t236;
t228=t15+t222;
int_v_list330[30]=t228;
t15=t25*t34;
t222=t43*t35;
t236=t222+t15;
t15=t14*t236;
t222=t25*t35;
t35=t43*t37;
t37=t35+t222;
int_v_list130[9]=t37;
t35=int_v_oo2zeta12*t37;
t222=t35+t15;
t15=t25*t5;
t5=t43*t34;
t34=t5+t15;
t5=t157*t34;
t15=t258*t236;
t35=t15+t5;
t5=t157*t35;
t15=t5+t222;
t5=t157*t236;
t35=t258*t37;
t222=t35+t5;
int_v_list230[19]=t222;
t5=t258*t222;
t35=t5+t15;
int_v_list330[29]=t35;
t5=t25*t74;
t15=t43*t77;
t222=t15+t5;
t5=t14*t222;
t15=t25*t27;
t237=t43*t17;
t239=t237+t15;
t15=t157*t239;
t237=t25*t17;
t241=t43*t21;
t250=t241+t237;
t237=t258*t250;
t241=t237+t15;
t15=t1*t241;
t237=t15+t5;
t5=t25*t77;
t15=t44*t21;
t251=t51*t40;
t252=t251+t15;
int_v_list030[8]=t252;
t15=t43*t252;
t251=t15+t5;
int_v_list130[8]=t251;
t5=int_v_oo2zeta12*t251;
t15=t5+t237;
t5=t25*t80;
t80=t43*t74;
t74=t80+t5;
t5=t157*t74;
t80=t1*t239;
t237=t80+t5;
t5=t258*t222;
t254=t5+t237;
t5=t157*t254;
t237=t5+t15;
t5=t157*t222;
t15=t1*t250;
t254=t15+t5;
t5=t258*t251;
t15=t5+t254;
int_v_list230[18]=t15;
t5=t258*t15;
t15=t5+t237;
int_v_list330[28]=t15;
t5=t25*t106;
t237=t1*t17;
t17=t237+t5;
t5=t43*t109;
t237=t5+t17;
t5=t14*t237;
t17=t25*t109;
t254=t1*t21;
t257=t254+t17;
t17=t70*t21;
t267=t86*t40;
t271=t267+t17;
int_v_list030[7]=t271;
t17=t43*t271;
t267=t17+t257;
int_v_list130[7]=t267;
t17=int_v_oo2zeta12*t267;
t257=t17+t5;
t5=t25*t112;
t17=t1*t27;
t27=t17+t5;
t5=t43*t106;
t17=t5+t27;
t5=t157*t17;
t27=t258*t237;
t106=t27+t5;
t5=t157*t106;
t27=t5+t257;
t5=t157*t237;
t106=t258*t267;
t112=t106+t5;
int_v_list230[17]=t112;
t5=t258*t112;
t106=t5+t27;
int_v_list330[27]=t106;
t5=t25*t63;
t27=t43*t57;
t112=t27+t5;
t5=t157*t112;
t27=t25*t7;
t7=t43*t10;
t257=t7+t27;
t7=t1*t257;
t27=t7+t5;
t5=t25*t57;
t57=t43*t60;
t274=t57+t5;
t5=t258*t274;
t57=t5+t27;
t5=t9*t57;
t27=t25*t129;
t275=t43*t132;
t276=t275+t27;
t27=t14*t276;
t275=t27+t5;
t5=t25*t132;
t27=t43*t137;
t132=t27+t5;
int_v_list130[6]=t132;
t5=int_v_oo2zeta12*t132;
t27=t5+t275;
t5=t9*t112;
t137=t25*t145;
t145=t43*t129;
t129=t145+t137;
t137=t157*t129;
t145=t137+t5;
t5=t258*t276;
t137=t5+t145;
t5=t157*t137;
t137=t5+t27;
t5=t9*t274;
t27=t157*t276;
t145=t27+t5;
t5=t258*t132;
t27=t5+t145;
int_v_list230[16]=t27;
t5=t258*t27;
t27=t5+t137;
int_v_list330[26]=t27;
t5=t25*t98;
t98=t146+t5;
t5=t43*t92;
t137=t5+t98;
t5=t157*t137;
t98=t25*t92;
t145=t36+t98;
t36=t43*t95;
t98=t36+t145;
t36=t258*t98;
t145=t36+t5;
t5=t1*t145;
t36=t44*t137;
t146=t51*t98;
t275=t146+t36;
t36=t14*t275;
t146=t36+t5;
t5=t44*t98;
t36=t25*t95;
t279=t1*t22;
t282=t279+t36;
t36=t43*t38;
t283=t36+t282;
int_v_list120[3]=t283;
t36=t51*t283;
t282=t36+t5;
int_v_list130[5]=t282;
t5=int_v_oo2zeta12*t282;
t36=t5+t146;
t5=t1*t137;
t146=t25*t171;
t171=t1*t63;
t63=t171+t146;
t146=t43*t167;
t167=t146+t63;
t63=t157*t167;
t146=t63+t5;
t5=t258*t275;
t63=t5+t146;
t5=t157*t63;
t63=t5+t36;
t5=t1*t98;
t36=t157*t275;
t146=t36+t5;
t5=t258*t282;
t36=t5+t146;
int_v_list230[15]=t36;
t5=t258*t36;
t36=t5+t63;
int_v_list330[25]=t36;
t5=t25*t184;
t63=t9*t92;
t92=t63+t5;
t5=t43*t131;
t63=t5+t92;
t5=t14*t63;
t92=t25*t131;
t131=t9*t95;
t146=t131+t92;
t92=t43*t186;
t131=t92+t146;
int_v_list130[4]=t131;
t92=int_v_oo2zeta12*t131;
t146=t92+t5;
t5=t25*t192;
t92=t105+t5;
t5=t43*t184;
t105=t5+t92;
t5=t157*t105;
t92=t258*t63;
t171=t92+t5;
t5=t157*t171;
t92=t5+t146;
t5=t157*t63;
t146=t258*t131;
t171=t146+t5;
int_v_list230[14]=t171;
t5=t258*t171;
t146=t5+t92;
int_v_list330[24]=t146;
t5=t25*t53;
t53=t43*t55;
t92=t53+t5;
t5=t9*t92;
t53=t25*t122;
t122=t43*t115;
t171=t122+t53;
t53=t157*t171;
t122=t53+t5;
t5=t25*t115;
t53=t43*t117;
t115=t53+t5;
t5=t258*t115;
t53=t5+t122;
t5=t24*t53;
t122=t25*t198;
t184=t43*t200;
t186=t184+t122;
t122=t14*t186;
t184=t122+t5;
t5=t25*t200;
t122=t43*t203;
t192=t122+t5;
int_v_list130[3]=t192;
t5=int_v_oo2zeta12*t192;
t122=t5+t184;
t5=t24*t171;
t184=t25*t207;
t200=t43*t198;
t198=t200+t184;
t184=t157*t198;
t200=t184+t5;
t5=t258*t186;
t184=t5+t200;
t5=t157*t184;
t184=t5+t122;
t5=t24*t115;
t122=t157*t186;
t200=t122+t5;
t5=t258*t192;
t122=t5+t200;
int_v_list230[13]=t122;
t5=t258*t122;
t122=t5+t184;
int_v_list330[23]=t122;
t5=t25*t88;
t184=t2+t5;
t2=t43*t90;
t5=t2+t184;
t2=t1*t5;
t184=t25*t158;
t158=t56+t184;
t56=t43*t151;
t151=t56+t158;
t56=t157*t151;
t158=t56+t2;
t2=t44*t5;
t56=t25*t90;
t184=t61+t56;
t56=t43*t154;
t200=t56+t184;
t56=t51*t200;
t184=t56+t2;
t2=t258*t184;
t56=t2+t158;
t2=t9*t56;
t158=t25*t214;
t203=t120+t158;
t120=t43*t216;
t158=t120+t203;
t120=t14*t158;
t203=t120+t2;
t2=t25*t216;
t120=t126+t2;
t2=t43*t219;
t126=t2+t120;
int_v_list130[2]=t126;
t2=int_v_oo2zeta12*t126;
t120=t2+t203;
t2=t9*t151;
t203=t25*t224;
t207=t139+t203;
t139=t43*t214;
t203=t139+t207;
t139=t157*t203;
t207=t139+t2;
t139=t258*t158;
t214=t139+t207;
t139=t157*t214;
t207=t139+t120;
t120=t9*t184;
t139=t157*t158;
t214=t139+t120;
t120=t258*t126;
t139=t120+t214;
int_v_list230[12]=t139;
t120=t258*t139;
t139=t120+t207;
int_v_list330[22]=t139;
t120=t9*t88;
t88=t25*t179;
t207=t88+t120;
t88=t43*t48;
t120=t88+t207;
t88=t157*t120;
t207=t9*t90;
t214=t25*t48;
t216=t214+t207;
t207=t43*t170;
t214=t207+t216;
t207=t258*t214;
t216=t207+t88;
t88=t1*t216;
t207=t44*t120;
t219=t51*t214;
t224=t219+t207;
t207=t14*t224;
t219=t207+t88;
t88=t44*t214;
t207=t9*t154;
t284=t25*t170;
t286=t284+t207;
t207=t43*t234;
t234=t207+t286;
int_v_list120[0]=t234;
t207=t51*t234;
t284=t207+t88;
int_v_list130[1]=t284;
t88=int_v_oo2zeta12*t284;
t207=t88+t219;
t88=t1*t120;
t219=t25*t238;
t238=t111+t219;
t111=t43*t230;
t219=t111+t238;
t111=t157*t219;
t230=t111+t88;
t88=t258*t224;
t111=t88+t230;
t88=t157*t111;
t111=t88+t207;
t88=t1*t214;
t207=t157*t224;
t230=t207+t88;
t88=t258*t284;
t207=t88+t230;
int_v_list230[11]=t207;
t88=t258*t207;
t207=t88+t111;
int_v_list330[21]=t207;
t88=t24*t48;
t48=t25*t246;
t111=t48+t88;
t48=t43*t248;
t88=t48+t111;
t48=t14*t88;
t111=t24*t170;
t170=t25*t248;
t230=t170+t111;
t111=t43*t249;
t170=t111+t230;
int_v_list130[0]=t170;
t111=int_v_oo2zeta12*t170;
t230=t111+t48;
t48=t24*t179;
t111=t25*t32;
t32=t111+t48;
t48=t43*t246;
t111=t48+t32;
t32=t157*t111;
t48=t258*t88;
t179=t48+t32;
t32=t157*t179;
t48=t32+t230;
t32=t157*t88;
t179=t258*t170;
t230=t179+t32;
int_v_list230[10]=t230;
t32=t258*t230;
t179=t32+t48;
int_v_list330[20]=t179;
t32=t25*t34;
t34=t23+t32;
t23=t43*t236;
t32=t23+t34;
t23=t157*t32;
t34=t25*t236;
t48=t33+t34;
t33=t43*t37;
t34=t33+t48;
int_v_list230[9]=t34;
t33=t258*t34;
t48=t33+t23;
int_v_list330[19]=t48;
t23=t75+t68;
t33=t25*t74;
t68=t33+t23;
t23=t43*t222;
t33=t23+t68;
t23=t157*t33;
t68=t25*t239;
t74=t3+t68;
t3=t43*t250;
t68=t3+t74;
t3=t1*t68;
t74=t3+t23;
t23=t44*t68;
t75=t25*t250;
t230=t12+t75;
t12=t25*t21;
t21=t43*t40;
t40=t21+t12;
int_v_list120[5]=t40;
t12=t43*t40;
t21=t12+t230;
int_v_list220[5]=t21;
t12=t51*t21;
t75=t12+t23;
int_v_list230[8]=t75;
t12=t258*t75;
t23=t12+t74;
int_v_list330[18]=t23;
t12=t101+t80;
t74=t107+t12;
t12=t25*t17;
t17=t12+t74;
t12=t43*t237;
t74=t12+t17;
t12=t157*t74;
t17=t9*t250;
t80=t70*t68;
t101=t80+t17;
t17=t86*t21;
t80=t17+t101;
int_v_list230[7]=t80;
t17=t258*t80;
t101=t17+t12;
int_v_list330[17]=t101;
t12=t58+t52;
t17=t25*t112;
t52=t17+t12;
t12=t43*t274;
t17=t12+t52;
t12=t9*t17;
t52=t140+t133;
t58=t25*t129;
t107=t58+t52;
t52=t43*t276;
t58=t52+t107;
t52=t157*t58;
t107=t52+t12;
t12=t148+t141;
t52=t25*t276;
t129=t52+t12;
t12=t43*t132;
t52=t12+t129;
int_v_list230[6]=t52;
t12=t258*t52;
t129=t12+t107;
int_v_list330[16]=t129;
t12=t87+t7;
t7=t93+t12;
t12=t25*t137;
t87=t12+t7;
t7=t43*t98;
t12=t7+t87;
t7=t1*t12;
t87=t1*t112;
t93=t161+t87;
t87=t152+t93;
t93=t25*t167;
t107=t93+t87;
t87=t43*t275;
t93=t87+t107;
t87=t157*t93;
t107=t87+t7;
t7=t44*t12;
t87=t25*t10;
t112=t43*t22;
t133=t112+t87;
t87=t1*t133;
t112=t172+t87;
t140=t175+t112;
t112=t25*t98;
t141=t112+t140;
t112=t43*t283;
t140=t112+t141;
int_v_list220[3]=t140;
t112=t51*t140;
t141=t112+t7;
int_v_list230[5]=t141;
t7=t258*t141;
t112=t7+t107;
int_v_list330[15]=t112;
t7=t9*t137;
t107=t185+t7;
t7=t190+t107;
t107=t25*t105;
t105=t107+t7;
t7=t43*t63;
t107=t7+t105;
t7=t157*t107;
t105=t9*t98;
t137=t187+t105;
t105=t195+t137;
t137=t25*t63;
t148=t137+t105;
t105=t43*t131;
t137=t105+t148;
int_v_list230[4]=t137;
t105=t258*t137;
t148=t105+t7;
int_v_list330[14]=t148;
t7=t25*t171;
t105=t116+t7;
t7=t43*t115;
t116=t7+t105;
t7=t24*t116;
t105=t25*t198;
t152=t205+t105;
t105=t43*t186;
t161=t105+t152;
t105=t157*t161;
t152=t105+t7;
t7=t25*t186;
t105=t210+t7;
t7=t43*t192;
t167=t7+t105;
int_v_list230[3]=t167;
t7=t258*t167;
t105=t7+t152;
int_v_list330[13]=t105;
t7=t1*t92;
t152=t143+t7;
t7=t147+t152;
t143=t25*t151;
t147=t143+t7;
t7=t43*t184;
t143=t7+t147;
t7=t9*t143;
t147=t1*t171;
t151=t206+t147;
t147=t211+t151;
t151=t25*t203;
t152=t151+t147;
t147=t43*t158;
t151=t147+t152;
t147=t157*t151;
t152=t147+t7;
t147=t1*t115;
t171=t13+t147;
t13=t217+t171;
t147=t25*t158;
t171=t147+t13;
t13=t43*t126;
t147=t13+t171;
int_v_list230[2]=t147;
t13=t258*t147;
t171=t13+t152;
int_v_list330[12]=t171;
t13=t9*t5;
t152=t16+t13;
t13=t20+t152;
t16=t25*t120;
t20=t16+t13;
t13=t43*t214;
t16=t13+t20;
t13=t1*t16;
t20=t39+t2;
t2=t223+t20;
t20=t25*t219;
t39=t20+t2;
t2=t43*t224;
t20=t2+t39;
t2=t157*t20;
t39=t2+t13;
t2=t44*t16;
t13=t9*t200;
t152=t227+t13;
t13=t240+t152;
t152=t25*t214;
t172=t152+t13;
t13=t43*t234;
t152=t13+t172;
int_v_list220[0]=t152;
t13=t51*t152;
t172=t13+t2;
int_v_list230[1]=t172;
t2=t258*t172;
t13=t2+t39;
int_v_list330[11]=t13;
t2=t24*t120;
t39=t47+t2;
t2=t220+t39;
t39=t25*t111;
t47=t39+t2;
t2=t43*t88;
t39=t2+t47;
t2=t157*t39;
t47=t24*t214;
t111=t30+t47;
t30=t225+t111;
t47=t25*t88;
t111=t47+t30;
t30=t43*t170;
t47=t30+t111;
int_v_list230[0]=t47;
t30=t258*t47;
t111=t30+t2;
int_v_list330[10]=t111;
t2=t29*t236;
t30=t8*t37;
t37=t30+t2;
t2=t25*t32;
t30=t2+t37;
t2=t43*t34;
t32=t2+t30;
int_v_list330[9]=t32;
t2=t29*t222;
t30=t8*t251;
t34=t30+t2;
t2=t25*t33;
t30=t2+t34;
t2=t43*t75;
t33=t2+t30;
int_v_list330[8]=t33;
t2=t29*t237;
t30=t3+t2;
t2=t8*t267;
t3=t2+t30;
t2=t25*t74;
t30=t2+t3;
t2=t43*t80;
t3=t2+t30;
int_v_list330[7]=t3;
t2=t29*t276;
t30=t8*t132;
t34=t30+t2;
t2=t25*t58;
t30=t2+t34;
t2=t43*t52;
t34=t2+t30;
int_v_list330[6]=t34;
t2=t29*t275;
t30=t1*t17;
t37=t30+t2;
t2=t8*t282;
t30=t2+t37;
t2=t25*t93;
t37=t2+t30;
t2=t43*t141;
t30=t2+t37;
int_v_list330[5]=t30;
t2=t9*t12;
t37=t29*t63;
t52=t37+t2;
t2=t8*t131;
t37=t2+t52;
t2=t25*t107;
t52=t2+t37;
t2=t43*t137;
t37=t2+t52;
int_v_list330[4]=t37;
t2=t29*t186;
t52=t8*t192;
t58=t52+t2;
t2=t25*t161;
t52=t2+t58;
t2=t43*t167;
t58=t2+t52;
int_v_list330[3]=t58;
t2=t29*t158;
t52=t1*t116;
t63=t52+t2;
t2=t8*t126;
t52=t2+t63;
t2=t25*t151;
t63=t2+t52;
t2=t43*t147;
t52=t2+t63;
int_v_list330[2]=t52;
t2=t29*t224;
t63=t7+t2;
t2=t8*t284;
t7=t2+t63;
t2=t25*t20;
t20=t2+t7;
t2=t43*t172;
t7=t2+t20;
int_v_list330[1]=t7;
t2=t24*t16;
t20=t29*t88;
t24=t20+t2;
t2=t8*t170;
t20=t2+t24;
t2=t25*t39;
t24=t2+t20;
t2=t43*t47;
t20=t2+t24;
int_v_list330[0]=t20;
t2=t4*int_v_list003[0];
t24=t6*int_v_list002[0];
t39=t24+t2;
t2=t1*t39;
t24=t14*t10;
t39=t24+t2;
t47=int_v_oo2zeta12*t22;
t63=t47+t39;
t39=t4*t11;
t74=t39+t63;
t39=t6*t67;
t63=t39+t74;
t39=t9*t63;
t74=t29*t19;
t75=t74+t39;
t39=t8*t71;
t74=t39+t75;
t39=t4*t28;
t75=t39+t74;
t39=t6*t84;
t74=t39+t75;
int_v_list320[59]=t74;
t39=t14*t55;
t75=int_v_oo2zeta12*t118;
t80=t75+t39;
t88=t4*t54;
t93=t88+t80;
t88=t4*t55;
t107=t6*t118;
t120=t107+t88;
t88=t6*t120;
t107=t88+t93;
t88=t1*t107;
t93=t29*t66;
t126=t93+t88;
t93=t1*t118;
t131=t4*t60;
t132=t131+t93;
t131=t6*t138;
t137=t131+t132;
int_v_list120[16]=t137;
t131=t8*t137;
t132=t131+t126;
t126=t4*t65;
t131=t126+t132;
t126=t1*t120;
t132=t14*t60;
t141=t132+t126;
t147=int_v_oo2zeta12*t138;
t151=t147+t141;
t141=t4*t66;
t158=t141+t151;
t141=t6*t137;
t151=t141+t158;
int_v_list220[34]=t151;
t141=t6*t151;
t158=t141+t131;
int_v_list320[58]=t158;
t131=t14*t90;
t141=int_v_oo2zeta12*t154;
t161=t141+t131;
t167=t4*t89;
t170=t167+t161;
t167=t6*t173;
t172=t167+t170;
t167=t1*t172;
t170=t29*t100;
t175=t170+t167;
t170=t8*t165;
t185=t170+t175;
t170=t4*t96;
t175=t170+t185;
t170=t6*t176;
t185=t170+t175;
int_v_list320[57]=t185;
t170=t29*t125;
t175=t4*t117;
t186=t6*t204;
t187=t186+t175;
int_v_list120[14]=t187;
t175=t8*t187;
t186=t175+t170;
t170=t4*t124;
t175=t170+t186;
t170=t14*t117;
t186=int_v_oo2zeta12*t204;
t190=t186+t170;
t192=t4*t125;
t195=t192+t190;
t192=t6*t187;
t198=t192+t195;
int_v_list220[32]=t198;
t192=t6*t198;
t195=t192+t175;
int_v_list320[56]=t195;
t175=t29*t160;
t192=t4*t153;
t203=t6*t221;
t205=t203+t192;
int_v_list120[13]=t205;
t192=t8*t205;
t203=t192+t175;
t175=t4*t155;
t192=t175+t203;
t175=t14*t153;
t203=int_v_oo2zeta12*t221;
t206=t203+t175;
t210=t4*t160;
t211=t210+t206;
t206=t6*t205;
t210=t206+t211;
int_v_list220[31]=t210;
t206=t6*t210;
t211=t206+t192;
int_v_list320[55]=t211;
t192=t29*t183;
t206=t8*t245;
t217=t206+t192;
t192=t4*t182;
t4=t192+t217;
t192=t6*t244;
t6=t192+t4;
int_v_list320[54]=t6;
t4=t157*t28;
t192=t258*t84;
t206=t192+t4;
int_v_list320[53]=t206;
t4=t1*t63;
t63=t157*t65;
t192=t63+t4;
t63=t258*t151;
t217=t63+t192;
int_v_list320[52]=t217;
t63=t157*t96;
t192=t258*t176;
t219=t192+t63;
int_v_list320[51]=t219;
t63=t9*t107;
t107=t157*t124;
t192=t107+t63;
t63=t258*t198;
t107=t63+t192;
int_v_list320[50]=t107;
t63=t157*t155;
t192=t167+t63;
t63=t258*t210;
t167=t63+t192;
int_v_list320[49]=t167;
t63=t157*t182;
t192=t258*t244;
t220=t192+t63;
int_v_list320[48]=t220;
t63=t25*t28;
t28=t43*t84;
t84=t28+t63;
int_v_list320[47]=t84;
t28=t25*t65;
t63=t43*t151;
t65=t63+t28;
int_v_list320[46]=t65;
t28=t25*t96;
t63=t4+t28;
t4=t43*t176;
t28=t4+t63;
int_v_list320[45]=t28;
t4=t25*t124;
t63=t43*t198;
t96=t63+t4;
int_v_list320[44]=t96;
t4=t25*t155;
t63=t88+t4;
t4=t43*t210;
t88=t4+t63;
int_v_list320[43]=t88;
t4=t9*t172;
t63=t25*t182;
t124=t63+t4;
t4=t43*t244;
t63=t4+t124;
int_v_list320[42]=t63;
t4=t14*t19;
t124=int_v_oo2zeta12*t71;
t151=t124+t4;
t4=t157*t209;
t124=t4+t151;
t4=t157*t19;
t155=t258*t71;
t172=t155+t4;
int_v_list220[29]=t172;
t4=t258*t172;
t155=t4+t124;
int_v_list320[41]=t155;
t4=t157*t11;
t124=t258*t67;
t172=t124+t4;
t4=t1*t172;
t124=t14*t66;
t172=t124+t4;
t4=int_v_oo2zeta12*t137;
t176=t4+t172;
t172=t157*t270;
t182=t172+t176;
t172=t157*t66;
t176=t172+t162;
t162=t258*t137;
t172=t162+t176;
int_v_list220[28]=t172;
t162=t258*t172;
t172=t162+t182;
int_v_list320[40]=t172;
t162=t14*t100;
t176=int_v_oo2zeta12*t165;
t182=t176+t162;
t192=t157*t273;
t198=t192+t182;
t182=t157*t100;
t100=t258*t165;
t165=t100+t182;
int_v_list220[27]=t165;
t100=t258*t165;
t165=t100+t198;
int_v_list320[39]=t165;
t100=t157*t54;
t182=t2+t100;
t100=t258*t120;
t192=t100+t182;
t100=t9*t192;
t182=t14*t125;
t192=t182+t100;
t100=int_v_oo2zeta12*t187;
t198=t100+t192;
t192=t157*t278;
t209=t192+t198;
t192=t9*t120;
t198=t157*t125;
t210=t198+t192;
t192=t258*t187;
t198=t192+t210;
int_v_list220[26]=t198;
t192=t258*t198;
t198=t192+t209;
int_v_list320[38]=t198;
t192=t157*t89;
t209=t258*t173;
t210=t209+t192;
t192=t1*t210;
t209=t14*t160;
t210=t209+t192;
t192=int_v_oo2zeta12*t205;
t222=t192+t210;
t210=t157*t280;
t223=t210+t222;
t210=t157*t160;
t222=t163+t210;
t163=t258*t205;
t210=t163+t222;
int_v_list220[25]=t210;
t163=t258*t210;
t210=t163+t223;
int_v_list320[37]=t210;
t163=t14*t183;
t222=int_v_oo2zeta12*t245;
t223=t222+t163;
t224=t157*t287;
t225=t224+t223;
t223=t157*t183;
t183=t258*t245;
t224=t183+t223;
int_v_list220[24]=t224;
t183=t258*t224;
t223=t183+t225;
int_v_list320[36]=t223;
t183=t157*t42;
t224=t25*t19;
t19=t43*t71;
t71=t19+t224;
int_v_list220[23]=t71;
t19=t258*t71;
t224=t19+t183;
int_v_list320[35]=t224;
t19=t25*t11;
t11=t43*t67;
t67=t11+t19;
t11=t1*t67;
t19=t157*t213;
t67=t19+t11;
t19=t25*t66;
t66=t43*t137;
t137=t66+t19;
int_v_list220[22]=t137;
t19=t258*t137;
t66=t19+t67;
int_v_list320[34]=t66;
t19=t157*t135;
t67=t258*t253;
t183=t67+t19;
int_v_list320[33]=t183;
t19=t25*t54;
t54=t43*t120;
t67=t54+t19;
t19=t9*t67;
t54=t157*t123;
t120=t54+t19;
t19=t25*t125;
t54=t43*t187;
t125=t54+t19;
int_v_list220[20]=t125;
t19=t258*t125;
t54=t19+t120;
int_v_list320[32]=t54;
t19=t25*t89;
t89=t2+t19;
t2=t43*t173;
t19=t2+t89;
t2=t1*t19;
t89=t157*t45;
t120=t89+t2;
t2=t25*t160;
t89=t126+t2;
t2=t43*t205;
t126=t2+t89;
int_v_list220[19]=t126;
t2=t258*t126;
t89=t2+t120;
int_v_list320[31]=t89;
t2=t157*t189;
t120=t258*t231;
t160=t120+t2;
int_v_list320[30]=t160;
t2=t25*t42;
t42=t151+t2;
t2=t43*t71;
t71=t2+t42;
int_v_list320[29]=t71;
t2=t4+t124;
t4=t25*t213;
t42=t4+t2;
t2=t43*t137;
t4=t2+t42;
int_v_list320[28]=t4;
t2=t162+t11;
t11=t176+t2;
t2=t25*t135;
t42=t2+t11;
t2=t43*t253;
t11=t2+t42;
int_v_list320[27]=t11;
t2=t100+t182;
t42=t25*t123;
t100=t42+t2;
t2=t43*t125;
t42=t2+t100;
int_v_list320[26]=t42;
t2=t1*t67;
t67=t209+t2;
t2=t192+t67;
t67=t25*t45;
t45=t67+t2;
t2=t43*t126;
t67=t2+t45;
int_v_list320[25]=t67;
t2=t9*t19;
t19=t163+t2;
t2=t222+t19;
t19=t25*t189;
t45=t19+t2;
t2=t43*t231;
t19=t2+t45;
int_v_list320[24]=t19;
t2=t29*t180;
t45=t47+t24;
t24=t157*t82;
t47=t24+t45;
t24=t157*t10;
t10=t258*t22;
t22=t10+t24;
t10=t258*t22;
t24=t10+t47;
t10=t1*t24;
t24=t10+t2;
t2=t157*t60;
t10=t279+t2;
t2=t258*t138;
t47=t2+t10;
int_v_list120[10]=t47;
t2=t8*t47;
t10=t2+t24;
t2=t157*t177;
t24=t2+t10;
t2=t1*t22;
t10=t132+t2;
t2=t147+t10;
t10=t157*t180;
t22=t10+t2;
t2=t258*t47;
t10=t2+t22;
int_v_list220[16]=t10;
t2=t258*t10;
t10=t2+t24;
int_v_list320[22]=t10;
t2=t157*int_v_list003[0];
t22=t258*int_v_list002[0];
t24=t22+t2;
t2=t1*t24;
t22=t39+t2;
t2=t75+t22;
t22=t157*t208;
t24=t22+t2;
t2=t157*t55;
t22=t61+t2;
t2=t258*t118;
t39=t2+t22;
t2=t258*t39;
t22=t2+t24;
t2=t9*t22;
t22=t29*t103;
t24=t22+t2;
t2=t9*t118;
t22=t157*t117;
t47=t22+t2;
t2=t258*t204;
t22=t2+t47;
int_v_list120[8]=t22;
t2=t8*t22;
t47=t2+t24;
t2=t157*t218;
t24=t2+t47;
t2=t9*t39;
t39=t170+t2;
t2=t186+t39;
t39=t157*t103;
t47=t39+t2;
t2=t258*t22;
t22=t2+t47;
int_v_list220[14]=t22;
t2=t258*t22;
t22=t2+t24;
int_v_list320[20]=t22;
t2=t157*t166;
t24=t161+t2;
t2=t157*t90;
t39=t258*t154;
t47=t39+t2;
t2=t258*t47;
t39=t2+t24;
t2=t1*t39;
t24=t29*t91;
t39=t24+t2;
t2=t157*t153;
t24=t156+t2;
t2=t258*t221;
t61=t2+t24;
int_v_list120[7]=t61;
t2=t8*t61;
t24=t2+t39;
t2=t157*t194;
t39=t2+t24;
t2=t1*t47;
t24=t175+t2;
t2=t203+t24;
t24=t157*t91;
t47=t24+t2;
t2=t258*t61;
t24=t2+t47;
int_v_list220[13]=t24;
t2=t258*t24;
t24=t2+t39;
int_v_list320[19]=t24;
t2=t14*t250;
t39=int_v_oo2zeta12*t40;
t47=t39+t2;
t2=t157*t241;
t39=t2+t47;
t2=t157*t250;
t47=t258*t40;
t61=t47+t2;
int_v_list220[11]=t61;
t2=t258*t61;
t47=t2+t39;
int_v_list320[17]=t47;
t2=t14*t274;
t39=t157*t257;
t61=t258*t133;
t75=t61+t39;
t39=t1*t75;
t61=t39+t2;
t2=t25*t60;
t39=t43*t138;
t60=t39+t2;
int_v_list120[4]=t60;
t2=int_v_oo2zeta12*t60;
t39=t2+t61;
t2=t157*t57;
t57=t2+t39;
t2=t157*t274;
t39=t87+t2;
t2=t258*t60;
t61=t2+t39;
int_v_list220[10]=t61;
t2=t258*t61;
t39=t2+t57;
int_v_list320[16]=t39;
t2=t14*t98;
t57=int_v_oo2zeta12*t283;
t61=t57+t2;
t2=t157*t145;
t57=t2+t61;
t2=t157*t98;
t61=t258*t283;
t75=t61+t2;
int_v_list220[9]=t75;
t2=t258*t75;
t61=t2+t57;
int_v_list320[15]=t61;
t2=t157*t92;
t57=t25*int_v_list003[0];
t75=t43*int_v_list002[0];
t82=t75+t57;
t57=t1*t82;
t75=t57+t2;
t2=t25*t55;
t55=t43*t118;
t82=t55+t2;
t2=t258*t82;
t55=t2+t75;
t2=t9*t55;
t55=t14*t115;
t75=t55+t2;
t2=t25*t117;
t55=t43*t204;
t87=t55+t2;
int_v_list120[2]=t87;
t2=int_v_oo2zeta12*t87;
t55=t2+t75;
t2=t157*t53;
t53=t2+t55;
t2=t9*t82;
t55=t157*t115;
t75=t55+t2;
t2=t258*t87;
t55=t2+t75;
int_v_list220[8]=t55;
t2=t258*t55;
t55=t2+t53;
int_v_list320[14]=t55;
t2=t157*t5;
t53=t258*t200;
t75=t53+t2;
t2=t1*t75;
t53=t14*t184;
t75=t53+t2;
t2=t25*t153;
t53=t93+t2;
t2=t43*t221;
t90=t2+t53;
int_v_list120[1]=t90;
t2=int_v_oo2zeta12*t90;
t53=t2+t75;
t2=t157*t56;
t56=t2+t53;
t2=t1*t200;
t53=t157*t184;
t75=t53+t2;
t2=t258*t90;
t53=t2+t75;
int_v_list220[7]=t53;
t2=t258*t53;
t53=t2+t56;
int_v_list320[13]=t53;
t2=t14*t214;
t14=int_v_oo2zeta12*t234;
t56=t14+t2;
t2=t157*t216;
t14=t2+t56;
t2=t157*t214;
t56=t258*t234;
t75=t56+t2;
int_v_list220[6]=t75;
t2=t258*t75;
t56=t2+t14;
int_v_list320[12]=t56;
t2=t157*t68;
t14=t258*t21;
t75=t14+t2;
int_v_list320[11]=t75;
t2=t157*t17;
t14=t25*t257;
t91=t45+t14;
t14=t43*t133;
t45=t14+t91;
t14=t1*t45;
t45=t14+t2;
t2=t147+t132;
t91=t25*t274;
t93=t91+t2;
t2=t43*t60;
t91=t2+t93;
int_v_list220[4]=t91;
t2=t258*t91;
t93=t2+t45;
int_v_list320[10]=t93;
t2=t157*t12;
t45=t258*t140;
t100=t45+t2;
int_v_list320[9]=t100;
t2=t25*t92;
t45=t80+t2;
t2=t43*t82;
t80=t2+t45;
t2=t9*t80;
t45=t157*t116;
t92=t45+t2;
t2=t25*t115;
t45=t190+t2;
t2=t43*t87;
t103=t2+t45;
int_v_list220[2]=t103;
t2=t258*t103;
t45=t2+t92;
int_v_list320[8]=t45;
t2=t131+t57;
t57=t141+t2;
t2=t25*t5;
t5=t2+t57;
t2=t43*t200;
t57=t2+t5;
t2=t1*t57;
t5=t157*t143;
t92=t5+t2;
t2=t1*t82;
t5=t175+t2;
t2=t203+t5;
t5=t25*t184;
t82=t5+t2;
t2=t43*t90;
t5=t2+t82;
int_v_list220[1]=t5;
t2=t258*t5;
t82=t2+t92;
int_v_list320[7]=t82;
t2=t157*t16;
t92=t258*t152;
t117=t92+t2;
int_v_list320[6]=t117;
t2=t29*t250;
t92=t8*t40;
t40=t92+t2;
t2=t25*t68;
t68=t2+t40;
t2=t43*t21;
t21=t2+t68;
int_v_list320[5]=t21;
t2=t29*t274;
t40=t8*t60;
t60=t40+t2;
t2=t25*t17;
t17=t2+t60;
t2=t43*t91;
t40=t2+t17;
int_v_list320[4]=t40;
t2=t29*t98;
t17=t14+t2;
t2=t8*t283;
t14=t2+t17;
t2=t25*t12;
t12=t2+t14;
t2=t43*t140;
t14=t2+t12;
int_v_list320[3]=t14;
t2=t29*t115;
t12=t8*t87;
t17=t12+t2;
t2=t25*t116;
t12=t2+t17;
t2=t43*t103;
t17=t2+t12;
int_v_list320[2]=t17;
t2=t29*t184;
t12=t1*t80;
t60=t12+t2;
t2=t8*t90;
t12=t2+t60;
t2=t25*t143;
t60=t2+t12;
t2=t43*t5;
t5=t2+t60;
int_v_list320[1]=t5;
t2=t9*t57;
t12=t29*t214;
t29=t12+t2;
t2=t8*t234;
t8=t2+t29;
t2=t25*t16;
t12=t2+t8;
t2=t43*t152;
t8=t2+t12;
int_v_list320[0]=t8;
t2=t9*t134;
t12=t44*t130;
t16=t12+t2;
t2=t51*t136;
t12=t2+t16;
int_v_list230[28]=t12;
t2=t70*t130;
t16=t86*t136;
t25=t16+t2;
int_v_list230[27]=t25;
t2=t9*t191;
t16=t44*t73;
t29=t16+t2;
t2=t51*t181;
t16=t2+t29;
int_v_list230[25]=t16;
t2=t9*t226;
t9=t44*t178;
t29=t9+t2;
t2=t51*t233;
t9=t2+t29;
int_v_list230[21]=t9;
t2=t157*t77;
t29=t254+t2;
t2=t258*t252;
t43=t2+t29;
int_v_list130[18]=t43;
t2=t157*t109;
t29=t258*t271;
t57=t29+t2;
int_v_list130[17]=t57;
t2=t1*t95;
t1=t157*t169;
t29=t1+t2;
t1=t44*t95;
t2=t51*t38;
t38=t2+t1;
int_v_list030[5]=t38;
t1=t258*t38;
t2=t1+t29;
int_v_list130[15]=t2;
t1=t157*t232;
t29=t128+t1;
t1=t258*t235;
t38=t1+t29;
int_v_list130[11]=t38;
return 1;}
�����������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i0323AB.cc����������������������������������������������������0000644�0013352�0000144�00000125236�07713556646�020343� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i0323eAB(){
/* the cost is 2054 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
double t125;
double t126;
double t127;
double t128;
double t129;
double t130;
double t131;
double t132;
double t133;
double t134;
double t135;
double t136;
double t137;
double t138;
double t139;
double t140;
double t141;
double t142;
double t143;
double t144;
double t145;
double t146;
double t147;
double t148;
double t149;
double t150;
double t151;
double t152;
double t153;
double t154;
double t155;
double t156;
double t157;
double t158;
double t159;
double t160;
double t161;
double t162;
double t163;
double t164;
double t165;
double t166;
double t167;
double t168;
double t169;
double t170;
double t171;
double t172;
double t173;
double t174;
double t175;
double t176;
double t177;
double t178;
double t179;
double t180;
double t181;
double t182;
double t183;
double t184;
double t185;
double t186;
double t187;
double t188;
double t189;
double t190;
double t191;
double t192;
double t193;
double t194;
double t195;
double t196;
double t197;
double t198;
double t199;
double t200;
double t201;
double t202;
double t203;
double t204;
double t205;
double t206;
double t207;
double t208;
double t209;
double t210;
double t211;
double t212;
double t213;
double t214;
double t215;
double t216;
double t217;
double t218;
double t219;
double t220;
double t221;
double t222;
double t223;
double t224;
double t225;
double t226;
double t227;
double t228;
double t229;
double t230;
double t231;
double t232;
double t233;
double t234;
double t235;
double t236;
double t237;
double t238;
double t239;
double t240;
double t241;
double t242;
double t243;
double t244;
double t245;
double t246;
double t247;
double t248;
double t249;
double t250;
double t251;
double t252;
double t253;
double t254;
double t255;
double t256;
double t257;
double t258;
double t259;
double t260;
double t261;
double t262;
double t263;
double t264;
double t265;
double t266;
double t267;
double t268;
double t269;
double t270;
double t271;
double t272;
double t273;
double t274;
double t275;
double t276;
double t277;
double t278;
double t279;
double t280;
double t281;
double t282;
double t283;
double t284;
double t285;
double t286;
t1=0.5*int_v_ooze;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=int_v_W0-int_v_p340;
double*restrictxx int_v_list004=int_v_list00[4];
t4=t3*int_v_list004[0];
t5=int_v_p340-int_v_r30;
t6=t5*int_v_list003[0];
t7=t6+t4;
t4=int_v_W0-int_v_p120;
t6=t4*t7;
t8=t6+t2;
t6=2*int_v_ooze;
t9=t6*0.5;
t10=t9*t8;
t11=int_v_zeta12*int_v_ooze;
t12=int_v_oo2zeta34*t11;
t11=(-1)*t12;
t12=t11*int_v_list003[0];
double*restrictxx int_v_list002=int_v_list00[2];
t13=int_v_oo2zeta34*int_v_list002[0];
t14=t13+t12;
t12=t3*t7;
t13=t12+t14;
t12=t3*int_v_list003[0];
t15=t5*int_v_list002[0];
t16=t15+t12;
t12=t5*t16;
t15=t12+t13;
t12=int_v_zeta34*int_v_ooze;
t13=int_v_oo2zeta12*t12;
t12=(-1)*t13;
t13=t12*t15;
t17=t13+t10;
t10=t11*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t18=int_v_oo2zeta34*int_v_list001[0];
t19=t18+t10;
t10=t3*t16;
t18=t10+t19;
t10=t3*int_v_list002[0];
t20=t5*int_v_list001[0];
t21=t20+t10;
t10=t5*t21;
t20=t10+t18;
t10=int_v_oo2zeta12*t20;
t18=t10+t17;
t17=t9*t7;
t22=t11*int_v_list004[0];
t23=int_v_oo2zeta34*int_v_list003[0];
t24=t23+t22;
double*restrictxx int_v_list005=int_v_list00[5];
t22=t3*int_v_list005[0];
t23=t5*int_v_list004[0];
t25=t23+t22;
t22=t3*t25;
t23=t22+t24;
t22=t5*t7;
t26=t22+t23;
t22=t4*t26;
t23=t22+t17;
t17=t4*t23;
t22=t17+t18;
t17=int_v_ooze*3;
t18=0.5*t17;
t17=t18*t22;
t27=t18*t15;
t28=int_v_zeta12*t6;
t29=int_v_oo2zeta34*t28;
t28=t29*(-1);
t29=t28*t7;
t30=int_v_oo2zeta34*2;
t31=t30*t16;
t32=t31+t29;
t29=t3*t26;
t31=t29+t32;
t29=t5*t15;
t32=t29+t31;
t29=t4*t32;
t31=t29+t27;
t27=int_v_zeta34*t6;
t6=int_v_oo2zeta12*t27;
t27=(-1)*t6;
t6=t27*t31;
t29=t6+t17;
t6=t18*t20;
t17=t28*t16;
t33=t30*t21;
t34=t33+t17;
t17=t3*t15;
t33=t17+t34;
t17=t5*t20;
t34=t17+t33;
t17=t4*t34;
t33=t17+t6;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list13=int_v_list1[3];
double*restrictxx int_v_list130=int_v_list13[0];
int_v_list130[29]=t33;
t6=int_v_oo2zeta12*2;
t17=t6*t33;
t35=t17+t29;
t17=t18*t23;
t29=t12*t32;
t36=t29+t17;
t17=int_v_oo2zeta12*t34;
t37=t17+t36;
t36=t18*t26;
t38=t28*t25;
t39=t30*t7;
t40=t39+t38;
t38=t11*int_v_list005[0];
t39=int_v_oo2zeta34*int_v_list004[0];
t41=t39+t38;
double*restrictxx int_v_list006=int_v_list00[6];
t38=t3*int_v_list006[0];
t39=t5*int_v_list005[0];
t42=t39+t38;
t38=t3*t42;
t39=t38+t41;
t38=t5*t25;
t43=t38+t39;
t38=t3*t43;
t39=t38+t40;
t38=t5*t26;
t40=t38+t39;
t38=t4*t40;
t39=t38+t36;
t36=t4*t39;
t38=t36+t37;
t36=t4*t38;
t37=t36+t35;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list33=int_v_list3[3];
double*restrictxx int_v_list330=int_v_list33[0];
int_v_list330[99]=t37;
t35=int_v_W2-int_v_p342;
t36=t35*int_v_list004[0];
t44=int_v_p342-int_v_r32;
t45=t44*int_v_list003[0];
t46=t45+t36;
t36=t4*t46;
t45=t1*t36;
t47=t35*t7;
t48=t44*t16;
t49=t48+t47;
t47=t12*t49;
t48=t47+t45;
t50=t35*t16;
t51=t44*t21;
t52=t51+t50;
t50=int_v_oo2zeta12*t52;
t51=t50+t48;
t48=t1*t46;
t53=t35*t25;
t54=t44*t7;
t55=t54+t53;
t53=t4*t55;
t54=t53+t48;
t53=t4*t54;
t56=t53+t51;
t51=t9*t56;
t53=t9*t49;
t57=t35*t26;
t58=t44*t15;
t59=t58+t57;
t57=t4*t59;
t58=t57+t53;
t57=t27*t58;
t60=t57+t51;
t57=t9*t52;
t61=t35*t15;
t62=t44*t20;
t63=t62+t61;
t61=t4*t63;
t62=t61+t57;
int_v_list130[28]=t62;
t61=t6*t62;
t64=t61+t60;
t60=t9*t54;
t61=t12*t59;
t65=t61+t60;
t66=int_v_oo2zeta12*t63;
t67=t66+t65;
t65=t9*t55;
t68=t35*t43;
t69=t44*t26;
t70=t69+t68;
t68=t4*t70;
t69=t68+t65;
t68=t4*t69;
t71=t68+t67;
t67=t4*t71;
t68=t67+t64;
int_v_list330[98]=t68;
t64=int_v_W1-int_v_p341;
t67=t64*int_v_list004[0];
t72=int_v_p341-int_v_r31;
t73=t72*int_v_list003[0];
t74=t73+t67;
t67=t4*t74;
t73=t1*t67;
t75=t64*t7;
t76=t72*t16;
t77=t76+t75;
t75=t12*t77;
t76=t75+t73;
t78=t64*t16;
t79=t72*t21;
t80=t79+t78;
t78=int_v_oo2zeta12*t80;
t79=t78+t76;
t76=t1*t74;
t81=t64*t25;
t82=t72*t7;
t83=t82+t81;
t81=t4*t83;
t82=t81+t76;
t81=t4*t82;
t84=t81+t79;
t79=t9*t84;
t81=t9*t77;
t85=t64*t26;
t86=t72*t15;
t87=t86+t85;
t85=t4*t87;
t86=t85+t81;
t85=t27*t86;
t88=t85+t79;
t85=t9*t80;
t89=t64*t15;
t90=t72*t20;
t91=t90+t89;
t89=t4*t91;
t90=t89+t85;
int_v_list130[27]=t90;
t89=t6*t90;
t92=t89+t88;
t88=t9*t82;
t89=t12*t87;
t93=t89+t88;
t94=int_v_oo2zeta12*t91;
t95=t94+t93;
t93=t9*t83;
t96=t64*t43;
t43=t72*t26;
t97=t43+t96;
t43=t4*t97;
t96=t43+t93;
t43=t4*t96;
t98=t43+t95;
t43=t4*t98;
t95=t43+t92;
int_v_list330[97]=t95;
t43=t35*t46;
t92=t14+t43;
t43=t35*int_v_list003[0];
t99=t44*int_v_list002[0];
t100=t99+t43;
t43=t44*t100;
t99=t43+t92;
t43=t12*t99;
t92=t35*t100;
t101=t19+t92;
t92=t35*int_v_list002[0];
t102=t44*int_v_list001[0];
t103=t102+t92;
t92=t44*t103;
t102=t92+t101;
t92=int_v_oo2zeta12*t102;
t101=t92+t43;
t104=t35*int_v_list005[0];
t105=t44*int_v_list004[0];
t106=t105+t104;
t104=t35*t106;
t105=t24+t104;
t104=t44*t46;
t107=t104+t105;
t104=t4*t107;
t105=t4*t104;
t108=t105+t101;
t105=t1*t108;
t109=t1*t99;
t110=t11*t7;
t111=int_v_oo2zeta34*t16;
t112=t111+t110;
t110=t35*t55;
t111=t110+t112;
t110=t44*t49;
t113=t110+t111;
t110=t4*t113;
t111=t110+t109;
t110=t27*t111;
t114=t110+t105;
t110=t1*t102;
t115=t11*t16;
t116=int_v_oo2zeta34*t21;
t117=t116+t115;
t115=t35*t49;
t116=t115+t117;
t115=t44*t52;
t118=t115+t116;
t115=t4*t118;
t116=t115+t110;
int_v_list130[26]=t116;
t115=t6*t116;
t119=t115+t114;
t114=t1*t104;
t115=t12*t113;
t120=t115+t114;
t121=int_v_oo2zeta12*t118;
t122=t121+t120;
t120=t1*t107;
t123=t11*t25;
t124=int_v_oo2zeta34*t7;
t125=t124+t123;
t123=t35*t42;
t124=t44*t25;
t126=t124+t123;
t123=t35*t126;
t124=t123+t125;
t123=t44*t55;
t126=t123+t124;
t123=t4*t126;
t124=t123+t120;
t123=t4*t124;
t127=t123+t122;
t122=t4*t127;
t123=t122+t119;
int_v_list330[96]=t123;
t119=t35*t74;
t122=t64*int_v_list003[0];
t128=t72*int_v_list002[0];
t129=t128+t122;
t122=t44*t129;
t128=t122+t119;
t119=t12*t128;
t122=t35*t129;
t130=t64*int_v_list002[0];
t131=t72*int_v_list001[0];
t132=t131+t130;
t130=t44*t132;
t131=t130+t122;
t122=int_v_oo2zeta12*t131;
t130=t122+t119;
t133=t64*int_v_list005[0];
t134=t72*int_v_list004[0];
t135=t134+t133;
t133=t35*t135;
t134=t44*t74;
t136=t134+t133;
t133=t4*t136;
t134=t4*t133;
t137=t134+t130;
t130=t1*t137;
t134=t1*t128;
t138=t35*t83;
t139=t44*t77;
t140=t139+t138;
t138=t4*t140;
t139=t138+t134;
t134=t27*t139;
t138=t134+t130;
t130=t1*t131;
t134=t35*t77;
t141=t44*t80;
t142=t141+t134;
t134=t4*t142;
t141=t134+t130;
int_v_list130[25]=t141;
t130=t6*t141;
t134=t130+t138;
t130=t1*t133;
t138=t12*t140;
t143=t138+t130;
t130=int_v_oo2zeta12*t142;
t144=t130+t143;
t143=t1*t136;
t145=t64*t42;
t42=t72*t25;
t25=t42+t145;
t42=t35*t25;
t145=t44*t83;
t146=t145+t42;
t42=t4*t146;
t145=t42+t143;
t42=t4*t145;
t143=t42+t144;
t42=t4*t143;
t144=t42+t134;
int_v_list330[95]=t144;
t42=t64*t74;
t134=t14+t42;
t14=t72*t129;
t42=t14+t134;
t14=t12*t42;
t134=t64*t129;
t147=t19+t134;
t19=t72*t132;
t134=t19+t147;
t19=int_v_oo2zeta12*t134;
t147=t19+t14;
t148=t64*t135;
t149=t24+t148;
t24=t72*t74;
t148=t24+t149;
t24=t4*t148;
t149=t4*t24;
t150=t149+t147;
t149=t1*t150;
t151=t1*t42;
t152=t64*t83;
t153=t112+t152;
t112=t72*t77;
t152=t112+t153;
t112=t4*t152;
t153=t112+t151;
t112=t27*t153;
t154=t112+t149;
t112=t1*t134;
t155=t64*t77;
t156=t117+t155;
t117=t72*t80;
t155=t117+t156;
t117=t4*t155;
t156=t117+t112;
int_v_list130[24]=t156;
t117=t6*t156;
t157=t117+t154;
t117=t1*t24;
t154=t12*t152;
t158=t154+t117;
t159=int_v_oo2zeta12*t155;
t160=t159+t158;
t158=t1*t148;
t161=t64*t25;
t162=t125+t161;
t125=t72*t83;
t161=t125+t162;
t125=t4*t161;
t162=t125+t158;
t125=t4*t162;
t163=t125+t160;
t125=t4*t163;
t160=t125+t157;
int_v_list330[94]=t160;
t125=t28*t46;
t157=t30*t100;
t164=t157+t125;
t125=t35*t107;
t157=t125+t164;
t125=t44*t99;
t164=t125+t157;
t125=t4*t164;
t157=t27*t125;
t165=t28*t100;
t166=t30*t103;
t167=t166+t165;
t165=t35*t99;
t166=t165+t167;
t165=t44*t102;
t167=t165+t166;
t165=t4*t167;
int_v_list130[23]=t165;
t166=t6*t165;
t168=t166+t157;
t157=t12*t164;
t166=int_v_oo2zeta12*t167;
t169=t166+t157;
t170=t28*t106;
t171=t30*t46;
t172=t171+t170;
t170=t35*int_v_list006[0];
t171=t44*int_v_list005[0];
t173=t171+t170;
t170=t35*t173;
t171=t41+t170;
t170=t44*t106;
t106=t170+t171;
t170=t35*t106;
t106=t170+t172;
t170=t44*t107;
t171=t170+t106;
t106=t4*t171;
t170=t4*t106;
t172=t170+t169;
t170=t4*t172;
t173=t170+t168;
int_v_list330[93]=t173;
t168=t11*t74;
t170=int_v_oo2zeta34*t129;
t174=t170+t168;
t168=t35*t136;
t170=t168+t174;
t168=t44*t128;
t174=t168+t170;
t168=t4*t174;
t170=t27*t168;
t175=t11*t129;
t176=int_v_oo2zeta34*t132;
t177=t176+t175;
t175=t35*t128;
t176=t175+t177;
t175=t44*t131;
t177=t175+t176;
t175=t4*t177;
int_v_list130[22]=t175;
t176=t6*t175;
t178=t176+t170;
t170=t12*t174;
t176=int_v_oo2zeta12*t177;
t179=t176+t170;
t180=t11*t135;
t181=int_v_oo2zeta34*t74;
t182=t181+t180;
t180=t64*int_v_list006[0];
t181=t72*int_v_list005[0];
t183=t181+t180;
t180=t35*t183;
t181=t44*t135;
t184=t181+t180;
t180=t35*t184;
t181=t180+t182;
t180=t44*t136;
t182=t180+t181;
t180=t4*t182;
t181=t4*t180;
t184=t181+t179;
t179=t4*t184;
t181=t179+t178;
int_v_list330[92]=t181;
t178=t35*t148;
t179=t44*t42;
t185=t179+t178;
t178=t4*t185;
t179=t27*t178;
t186=t35*t42;
t187=t44*t134;
t188=t187+t186;
t186=t4*t188;
int_v_list130[21]=t186;
t187=t6*t186;
t189=t187+t179;
t179=t12*t185;
t187=int_v_oo2zeta12*t188;
t190=t187+t179;
t191=t64*t183;
t183=t41+t191;
t41=t72*t135;
t191=t41+t183;
t41=t35*t191;
t183=t44*t148;
t192=t183+t41;
t41=t4*t192;
t183=t4*t41;
t193=t183+t190;
t183=t4*t193;
t190=t183+t189;
int_v_list330[91]=t190;
t183=t28*t74;
t189=t30*t129;
t194=t189+t183;
t183=t64*t148;
t189=t183+t194;
t183=t72*t42;
t194=t183+t189;
t183=t4*t194;
t189=t27*t183;
t195=t28*t129;
t196=t30*t132;
t197=t196+t195;
t195=t64*t42;
t196=t195+t197;
t195=t72*t134;
t197=t195+t196;
t195=t4*t197;
int_v_list130[20]=t195;
t196=t6*t195;
t198=t196+t189;
t189=t12*t194;
t196=int_v_oo2zeta12*t197;
t199=t196+t189;
t200=t28*t135;
t135=t30*t74;
t201=t135+t200;
t135=t64*t191;
t191=t135+t201;
t135=t72*t148;
t200=t135+t191;
t135=t4*t200;
t191=t4*t135;
t201=t191+t199;
t191=t4*t201;
t202=t191+t198;
int_v_list330[90]=t202;
t191=int_v_W2-int_v_p122;
t198=t191*t38;
int_v_list330[89]=t198;
t203=t1*t22;
t204=t191*t71;
t205=t204+t203;
int_v_list330[88]=t205;
t204=t191*t98;
int_v_list330[87]=t204;
t206=t191*t127;
t207=t51+t206;
int_v_list330[86]=t207;
t51=t1*t84;
t206=t191*t143;
t208=t206+t51;
int_v_list330[85]=t208;
t51=t191*t163;
int_v_list330[84]=t51;
t206=t18*t108;
t209=t191*t172;
t210=t209+t206;
int_v_list330[83]=t210;
t206=t9*t137;
t209=t191*t184;
t211=t209+t206;
int_v_list330[82]=t211;
t209=t191*t193;
t212=t149+t209;
int_v_list330[81]=t212;
t149=t191*t201;
int_v_list330[80]=t149;
t209=int_v_W1-int_v_p121;
t213=t38*t209;
int_v_list330[79]=t213;
t38=t209*t71;
int_v_list330[78]=t38;
t71=t209*t98;
t98=t203+t71;
int_v_list330[77]=t98;
t71=t209*t127;
int_v_list330[76]=t71;
t127=t209*t143;
t143=t1*t56;
t203=t143+t127;
int_v_list330[75]=t203;
t127=t209*t163;
t143=t79+t127;
int_v_list330[74]=t143;
t79=t209*t172;
int_v_list330[73]=t79;
t127=t209*t184;
t163=t105+t127;
int_v_list330[72]=t163;
t105=t209*t193;
t127=t206+t105;
int_v_list330[71]=t127;
t105=t18*t150;
t172=t209*t201;
t184=t172+t105;
int_v_list330[70]=t184;
t105=t12*t31;
t172=int_v_oo2zeta12*t33;
t33=t172+t105;
t105=t191*t39;
t172=t191*t105;
t105=t172+t33;
int_v_list330[69]=t105;
t172=t191*t23;
t193=t1*t172;
t201=t12*t58;
t206=t201+t193;
t193=int_v_oo2zeta12*t62;
t62=t193+t206;
t206=t1*t23;
t214=t191*t69;
t215=t214+t206;
t214=t191*t215;
t215=t214+t62;
int_v_list330[68]=t215;
t62=t12*t86;
t214=int_v_oo2zeta12*t90;
t90=t214+t62;
t216=t191*t96;
t217=t191*t216;
t216=t217+t90;
int_v_list330[67]=t216;
t90=t1*t8;
t217=t191*t54;
t218=t217+t90;
t217=t9*t218;
t219=t12*t111;
t220=t219+t217;
t217=int_v_oo2zeta12*t116;
t116=t217+t220;
t220=t191*t124;
t221=t60+t220;
t60=t191*t221;
t220=t60+t116;
int_v_list330[66]=t220;
t60=t191*t82;
t116=t1*t60;
t221=t12*t139;
t222=t221+t116;
t116=int_v_oo2zeta12*t141;
t141=t116+t222;
t222=t1*t82;
t223=t191*t145;
t224=t223+t222;
t222=t191*t224;
t223=t222+t141;
int_v_list330[65]=t223;
t141=t12*t153;
t222=int_v_oo2zeta12*t156;
t156=t222+t141;
t224=t191*t162;
t225=t191*t224;
t224=t225+t156;
int_v_list330[64]=t224;
t156=t9*t36;
t225=t191*t104;
t226=t225+t156;
t156=t18*t226;
t225=t12*t125;
t227=t225+t156;
t156=int_v_oo2zeta12*t165;
t165=t156+t227;
t227=t18*t104;
t228=t191*t106;
t229=t228+t227;
t227=t191*t229;
t228=t227+t165;
int_v_list330[63]=t228;
t165=t191*t133;
t227=t73+t165;
t73=t9*t227;
t165=t12*t168;
t229=t165+t73;
t73=int_v_oo2zeta12*t175;
t175=t73+t229;
t229=t9*t133;
t230=t191*t180;
t231=t230+t229;
t230=t191*t231;
t231=t230+t175;
int_v_list330[62]=t231;
t175=t191*t24;
t230=t1*t175;
t232=t12*t178;
t233=t232+t230;
t230=int_v_oo2zeta12*t186;
t186=t230+t233;
t233=t191*t41;
t234=t117+t233;
t117=t191*t234;
t233=t117+t186;
int_v_list330[61]=t233;
t117=t12*t183;
t186=int_v_oo2zeta12*t195;
t195=t186+t117;
t234=t191*t135;
t235=t191*t234;
t234=t235+t195;
int_v_list330[60]=t234;
t195=t209*t39;
t39=t191*t195;
int_v_list330[59]=t39;
t235=t209*t23;
t23=t1*t235;
t236=t209*t69;
t69=t191*t236;
t237=t69+t23;
int_v_list330[58]=t237;
t69=t209*t96;
t96=t206+t69;
t69=t191*t96;
int_v_list330[57]=t69;
t206=t209*t54;
t238=t9*t206;
t239=t209*t124;
t124=t191*t239;
t240=t124+t238;
int_v_list330[56]=t240;
t124=t209*t82;
t82=t90+t124;
t90=t1*t82;
t124=t209*t145;
t145=t1*t54;
t54=t145+t124;
t124=t191*t54;
t145=t124+t90;
int_v_list330[55]=t145;
t90=t209*t162;
t124=t88+t90;
t88=t191*t124;
int_v_list330[54]=t88;
t90=t209*t104;
t104=t18*t90;
t162=t209*t106;
t106=t191*t162;
t238=t106+t104;
int_v_list330[53]=t238;
t104=t209*t133;
t106=t45+t104;
t45=t9*t106;
t104=t209*t180;
t133=t114+t104;
t104=t191*t133;
t114=t104+t45;
int_v_list330[52]=t114;
t104=t9*t67;
t180=t209*t24;
t241=t180+t104;
t104=t1*t241;
t180=t209*t41;
t41=t229+t180;
t180=t191*t41;
t229=t180+t104;
int_v_list330[51]=t229;
t104=t18*t24;
t24=t209*t135;
t135=t24+t104;
t24=t191*t135;
int_v_list330[50]=t24;
t104=t209*t195;
t180=t33+t104;
int_v_list330[49]=t180;
t33=t193+t201;
t104=t209*t236;
t193=t104+t33;
int_v_list330[48]=t193;
t33=t62+t23;
t23=t214+t33;
t33=t209*t96;
t62=t33+t23;
int_v_list330[47]=t62;
t23=t217+t219;
t33=t209*t239;
t96=t33+t23;
int_v_list330[46]=t96;
t23=t1*t206;
t33=t221+t23;
t23=t116+t33;
t33=t209*t54;
t54=t33+t23;
int_v_list330[45]=t54;
t23=t9*t82;
t33=t141+t23;
t23=t222+t33;
t33=t209*t124;
t104=t33+t23;
int_v_list330[44]=t104;
t23=t156+t225;
t33=t209*t162;
t116=t33+t23;
int_v_list330[43]=t116;
t23=t1*t90;
t33=t165+t23;
t23=t73+t33;
t33=t209*t133;
t73=t33+t23;
int_v_list330[42]=t73;
t23=t232+t45;
t33=t230+t23;
t23=t209*t41;
t41=t23+t33;
int_v_list330[41]=t41;
t23=t18*t241;
t33=t117+t23;
t23=t186+t33;
t33=t209*t135;
t45=t33+t23;
int_v_list330[40]=t45;
t23=t191*t32;
t33=t27*t23;
t117=t191*t34;
int_v_list130[19]=t117;
t124=t6*t117;
t117=t124+t33;
t33=t17+t29;
t17=t191*t40;
t29=t191*t17;
t17=t29+t33;
t29=t191*t17;
t17=t29+t117;
int_v_list330[39]=t17;
t29=t191*t59;
t117=t1*t15;
t124=t117+t29;
t29=t27*t124;
t133=t10+t13;
t10=t191*t26;
t13=t191*t10;
t135=t13+t133;
t13=t1*t135;
t141=t13+t29;
t13=t191*t63;
t29=t1*t20;
t156=t29+t13;
int_v_list130[18]=t156;
t13=t6*t156;
t156=t13+t141;
t13=t1*t10;
t10=t61+t13;
t13=t66+t10;
t10=t191*t70;
t141=t1*t26;
t162=t141+t10;
t10=t191*t162;
t162=t10+t13;
t10=t191*t162;
t13=t10+t156;
int_v_list330[38]=t13;
t10=t191*t87;
t156=t27*t10;
t162=t191*t91;
int_v_list130[17]=t162;
t165=t6*t162;
t162=t165+t156;
t156=t94+t89;
t165=t191*t97;
t186=t191*t165;
t165=t186+t156;
t156=t191*t165;
t165=t156+t162;
int_v_list330[37]=t165;
t156=t191*t7;
t162=t1*t156;
t186=t47+t162;
t162=t50+t186;
t186=t191*t55;
t195=t1*t7;
t201=t195+t186;
t186=t191*t201;
t214=t186+t162;
t162=t9*t214;
t186=t191*t113;
t217=t53+t186;
t53=t27*t217;
t186=t53+t162;
t53=t191*t118;
t162=t57+t53;
int_v_list130[16]=t162;
t53=t6*t162;
t57=t53+t186;
t53=t9*t201;
t162=t115+t53;
t53=t121+t162;
t162=t191*t126;
t186=t65+t162;
t65=t191*t186;
t162=t65+t53;
t53=t191*t162;
t65=t53+t57;
int_v_list330[36]=t65;
t53=t78+t75;
t57=t191*t83;
t162=t191*t57;
t186=t162+t53;
t53=t18*t186;
t162=t27*t57;
t57=t191*t77;
t201=t6*t57;
t219=t201+t162;
t162=t12*t83;
t201=int_v_oo2zeta12*t77;
t221=t201+t162;
t162=t191*t25;
t25=t191*t162;
t162=t25+t221;
t25=t191*t162;
t162=t25+t219;
t25=t35*t162;
t162=t25+t53;
t25=t27*t57;
t53=t191*t80;
double**restrictxx int_v_list12=int_v_list1[2];
double*restrictxx int_v_list120=int_v_list12[0];
int_v_list120[9]=t53;
t201=t6*t53;
t53=t201+t25;
t25=t191*t186;
t201=t25+t53;
double**restrictxx int_v_list32=int_v_list3[2];
double*restrictxx int_v_list320=int_v_list32[0];
int_v_list320[21]=t201;
t25=t44*t201;
t53=t25+t162;
int_v_list330[35]=t53;
t25=t191*t152;
t162=t27*t25;
t201=t191*t155;
int_v_list130[14]=t201;
t219=t6*t201;
t201=t219+t162;
t162=t159+t154;
t219=t191*t161;
t221=t191*t219;
t219=t221+t162;
t162=t191*t219;
t219=t162+t201;
int_v_list330[34]=t219;
t162=t191*t46;
t201=t2+t162;
t162=t9*t201;
t221=t43+t162;
t43=t92+t221;
t92=t9*t46;
t162=t191*t107;
t221=t162+t92;
t92=t191*t221;
t162=t92+t43;
t43=t18*t162;
t92=t18*t99;
t222=t191*t164;
t225=t222+t92;
t92=t27*t225;
t222=t92+t43;
t43=t18*t102;
t92=t191*t167;
t230=t92+t43;
int_v_list130[13]=t230;
t43=t6*t230;
t92=t43+t222;
t43=t18*t221;
t221=t157+t43;
t43=t166+t221;
t157=t18*t107;
t166=t191*t171;
t221=t166+t157;
t157=t191*t221;
t166=t157+t43;
t43=t191*t166;
t157=t43+t92;
int_v_list330[33]=t157;
t43=t191*t74;
t92=t1*t43;
t166=t119+t92;
t92=t122+t166;
t166=t191*t136;
t221=t76+t166;
t76=t191*t221;
t166=t76+t92;
t76=t9*t166;
t92=t9*t128;
t222=t191*t174;
t230=t222+t92;
t222=t27*t230;
t232=t222+t76;
t76=t9*t131;
t222=t191*t177;
t236=t222+t76;
int_v_list130[12]=t236;
t222=t6*t236;
t236=t222+t232;
t222=t9*t221;
t221=t170+t222;
t222=t176+t221;
t221=t9*t136;
t232=t191*t182;
t239=t232+t221;
t232=t191*t239;
t239=t232+t222;
t222=t191*t239;
t232=t222+t236;
int_v_list330[32]=t232;
t222=t191*t148;
t236=t191*t222;
t239=t147+t236;
t147=t1*t239;
t236=t191*t185;
t242=t151+t236;
t151=t27*t242;
t236=t151+t147;
t147=t191*t188;
t151=t112+t147;
int_v_list130[11]=t151;
t112=t6*t151;
t147=t112+t236;
t112=t1*t222;
t151=t179+t112;
t112=t187+t151;
t151=t191*t192;
t222=t158+t151;
t151=t191*t222;
t158=t151+t112;
t112=t191*t158;
t151=t112+t147;
int_v_list330[31]=t151;
t112=t191*t194;
t147=t27*t112;
t158=t191*t197;
int_v_list130[10]=t158;
t222=t6*t158;
t158=t222+t147;
t147=t191*t200;
t222=t191*t147;
t147=t199+t222;
t199=t191*t147;
t147=t199+t158;
int_v_list330[30]=t147;
t158=t209*t32;
t32=t12*t158;
t199=t209*t34;
int_v_list130[9]=t199;
t222=int_v_oo2zeta12*t199;
t236=t222+t32;
t32=t209*t40;
t40=t191*t32;
t222=t191*t40;
t40=t222+t236;
int_v_list330[29]=t40;
t222=t209*t59;
t59=t12*t222;
t236=t209*t26;
t26=t191*t236;
t243=t1*t26;
t244=t243+t59;
t59=t209*t63;
int_v_list130[8]=t59;
t243=int_v_oo2zeta12*t59;
t245=t243+t244;
t243=t209*t70;
t70=t191*t243;
t244=t1*t236;
t246=t244+t70;
t70=t191*t246;
t246=t70+t245;
int_v_list330[28]=t246;
t70=t209*t87;
t87=t117+t70;
t70=t12*t87;
t117=t209*t91;
t245=t29+t117;
int_v_list130[7]=t245;
t29=int_v_oo2zeta12*t245;
t117=t29+t70;
t29=t209*t97;
t70=t141+t29;
t29=t191*t70;
t97=t191*t29;
t29=t97+t117;
int_v_list330[27]=t29;
t97=t209*t55;
t117=t191*t97;
t141=t209*t7;
t7=t1*t141;
t247=t7+t117;
t117=t9*t247;
t248=t209*t113;
t113=t12*t248;
t249=t113+t117;
t113=t209*t118;
int_v_list130[6]=t113;
t117=int_v_oo2zeta12*t113;
t250=t117+t249;
t117=t9*t97;
t249=t209*t126;
t126=t191*t249;
t251=t126+t117;
t117=t191*t251;
t126=t117+t250;
int_v_list330[26]=t126;
t117=t209*t83;
t83=t195+t117;
t117=t191*t83;
t195=t1*t117;
t250=t209*t140;
t140=t1*t49;
t251=t140+t250;
t140=t12*t251;
t250=t140+t195;
t140=t209*t142;
t195=t1*t52;
t252=t195+t140;
int_v_list130[5]=t252;
t140=int_v_oo2zeta12*t252;
t195=t140+t250;
t140=t1*t83;
t250=t209*t146;
t146=t1*t55;
t55=t146+t250;
t146=t191*t55;
t250=t146+t140;
t140=t191*t250;
t146=t140+t195;
int_v_list330[25]=t146;
t140=t209*t152;
t152=t81+t140;
t81=t12*t152;
t140=t209*t155;
t195=t85+t140;
int_v_list130[4]=t195;
t85=int_v_oo2zeta12*t195;
t140=t85+t81;
t81=t209*t161;
t85=t93+t81;
t81=t191*t85;
t93=t191*t81;
t81=t93+t140;
int_v_list330[24]=t81;
t93=t209*t46;
t46=t9*t93;
t140=t209*t107;
t107=t191*t140;
t161=t107+t46;
t46=t18*t161;
t107=t209*t164;
t164=t12*t107;
t250=t164+t46;
t46=t209*t167;
int_v_list130[3]=t46;
t164=int_v_oo2zeta12*t46;
t253=t164+t250;
t164=t18*t140;
t250=t209*t171;
t171=t191*t250;
t254=t171+t164;
t164=t191*t254;
t171=t164+t253;
int_v_list330[23]=t171;
t164=t209*t74;
t253=t2+t164;
t2=t1*t253;
t164=t209*t136;
t136=t48+t164;
t48=t191*t136;
t164=t48+t2;
t2=t9*t164;
t48=t209*t174;
t174=t109+t48;
t48=t12*t174;
t109=t48+t2;
t2=t209*t177;
t48=t110+t2;
int_v_list130[2]=t48;
t2=int_v_oo2zeta12*t48;
t110=t2+t109;
t2=t9*t136;
t109=t209*t182;
t182=t120+t109;
t109=t191*t182;
t120=t109+t2;
t109=t191*t120;
t120=t109+t110;
int_v_list330[22]=t120;
t109=t9*t74;
t74=t209*t148;
t110=t74+t109;
t74=t191*t110;
t109=t1*t74;
t254=t209*t185;
t185=t92+t254;
t92=t12*t185;
t254=t92+t109;
t92=t209*t188;
t109=t76+t92;
int_v_list130[1]=t109;
t76=int_v_oo2zeta12*t109;
t92=t76+t254;
t76=t1*t110;
t254=t209*t192;
t192=t221+t254;
t221=t191*t192;
t254=t221+t76;
t76=t191*t254;
t221=t76+t92;
int_v_list330[21]=t221;
t76=t18*t42;
t92=t209*t194;
t194=t92+t76;
t76=t12*t194;
t92=t18*t134;
t254=t209*t197;
t255=t254+t92;
int_v_list130[0]=t255;
t92=int_v_oo2zeta12*t255;
t254=t92+t76;
t76=t18*t148;
t92=t209*t200;
t148=t92+t76;
t76=t191*t148;
t92=t191*t76;
t76=t92+t254;
int_v_list330[20]=t76;
t92=t209*t32;
t32=t33+t92;
t33=t191*t32;
int_v_list330[19]=t33;
t92=t66+t61;
t61=t209*t243;
t66=t61+t92;
t61=t191*t66;
t92=t209*t236;
t200=t133+t92;
t92=t1*t200;
t133=t92+t61;
int_v_list330[18]=t133;
t61=t89+t244;
t89=t94+t61;
t61=t209*t70;
t70=t61+t89;
t61=t191*t70;
int_v_list330[17]=t61;
t89=t50+t47;
t47=t209*t97;
t50=t47+t89;
t47=t9*t50;
t89=t121+t115;
t94=t209*t249;
t115=t94+t89;
t89=t191*t115;
t94=t89+t47;
int_v_list330[16]=t94;
t47=t75+t7;
t7=t78+t47;
t47=t209*t83;
t75=t47+t7;
t7=t1*t75;
t47=t1*t97;
t78=t138+t47;
t47=t130+t78;
t78=t209*t55;
t55=t78+t47;
t47=t191*t55;
t78=t47+t7;
int_v_list330[15]=t78;
t7=t9*t83;
t47=t154+t7;
t7=t159+t47;
t47=t209*t85;
t83=t47+t7;
t7=t191*t83;
int_v_list330[14]=t7;
t47=t209*t140;
t85=t101+t47;
t47=t18*t85;
t89=t209*t250;
t97=t169+t89;
t89=t191*t97;
t101=t89+t47;
int_v_list330[13]=t101;
t47=t1*t93;
t89=t119+t47;
t47=t122+t89;
t89=t209*t136;
t119=t89+t47;
t47=t9*t119;
t89=t1*t140;
t121=t170+t89;
t89=t176+t121;
t121=t209*t182;
t122=t121+t89;
t89=t191*t122;
t121=t89+t47;
int_v_list330[12]=t121;
t89=t9*t253;
t130=t14+t89;
t14=t19+t130;
t19=t209*t110;
t89=t19+t14;
t14=t1*t89;
t19=t179+t2;
t2=t187+t19;
t19=t209*t192;
t130=t19+t2;
t2=t191*t130;
t19=t2+t14;
int_v_list330[11]=t19;
t2=t18*t110;
t14=t189+t2;
t2=t196+t14;
t14=t209*t148;
t110=t14+t2;
t2=t191*t110;
int_v_list330[10]=t2;
t14=t27*t158;
t136=t6*t199;
t138=t136+t14;
t14=t209*t32;
t32=t14+t138;
int_v_list330[9]=t32;
t14=t27*t222;
t136=t6*t59;
t59=t136+t14;
t14=t209*t66;
t66=t14+t59;
int_v_list330[8]=t66;
t14=t27*t87;
t59=t92+t14;
t14=t6*t245;
t92=t14+t59;
t14=t209*t70;
t59=t14+t92;
int_v_list330[7]=t59;
t14=t27*t248;
t70=t6*t113;
t92=t70+t14;
t14=t209*t115;
t70=t14+t92;
int_v_list330[6]=t70;
t14=t27*t251;
t92=t1*t50;
t113=t92+t14;
t14=t6*t252;
t92=t14+t113;
t14=t209*t55;
t55=t14+t92;
int_v_list330[5]=t55;
t14=t9*t75;
t92=t27*t152;
t113=t92+t14;
t14=t6*t195;
t92=t14+t113;
t14=t209*t83;
t83=t14+t92;
int_v_list330[4]=t83;
t14=t27*t107;
t92=t6*t46;
t46=t92+t14;
t14=t209*t97;
t92=t14+t46;
int_v_list330[3]=t92;
t14=t27*t174;
t46=t1*t85;
t97=t46+t14;
t14=t6*t48;
t46=t14+t97;
t14=t209*t122;
t48=t14+t46;
int_v_list330[2]=t48;
t14=t27*t185;
t46=t47+t14;
t14=t6*t109;
t47=t14+t46;
t14=t209*t130;
t46=t14+t47;
int_v_list330[1]=t46;
t14=t18*t89;
t47=t27*t194;
t97=t47+t14;
t14=t6*t255;
t47=t14+t97;
t14=t209*t110;
t97=t14+t47;
int_v_list330[0]=t97;
t14=t4*int_v_list003[0];
t47=t1*t14;
t14=t12*t16;
t109=t14+t47;
t110=int_v_oo2zeta12*t21;
t113=t110+t109;
t109=t4*t8;
t115=t109+t113;
t109=t9*t115;
t113=t9*t16;
t122=t4*t15;
t130=t122+t113;
t113=t27*t130;
t122=t113+t109;
t109=t9*t21;
t113=t4*t20;
t136=t113+t109;
int_v_list120[17]=t136;
t109=t6*t136;
t113=t109+t122;
t109=t4*t22;
t122=t109+t113;
int_v_list320[59]=t122;
t109=t12*t100;
t113=int_v_oo2zeta12*t103;
t138=t113+t109;
t140=t4*t36;
t148=t140+t138;
t140=t1*t148;
t154=t1*t100;
t159=t4*t49;
t169=t159+t154;
t159=t27*t169;
t170=t159+t140;
t159=t1*t103;
t176=t4*t52;
t179=t176+t159;
int_v_list120[16]=t179;
t176=t6*t179;
t182=t176+t170;
t170=t4*t56;
t176=t170+t182;
int_v_list320[58]=t176;
t170=t12*t129;
t182=int_v_oo2zeta12*t132;
t187=t182+t170;
t189=t4*t67;
t192=t189+t187;
t189=t1*t192;
t195=t1*t129;
t196=t4*t77;
t199=t196+t195;
t196=t27*t199;
t236=t196+t189;
t196=t1*t132;
t243=t4*t80;
t244=t243+t196;
int_v_list120[15]=t244;
t243=t6*t244;
t245=t243+t236;
t236=t4*t84;
t243=t236+t245;
int_v_list320[57]=t243;
t236=t4*t99;
t245=t27*t236;
t249=t4*t102;
int_v_list120[14]=t249;
t250=t6*t249;
t252=t250+t245;
t245=t4*t108;
t250=t245+t252;
int_v_list320[56]=t250;
t245=t4*t128;
t252=t27*t245;
t254=t4*t131;
int_v_list120[13]=t254;
t255=t6*t254;
t256=t255+t252;
t252=t4*t137;
t255=t252+t256;
int_v_list320[55]=t255;
t252=t4*t42;
t256=t27*t252;
t257=t4*t134;
int_v_list120[12]=t257;
t258=t6*t257;
t259=t258+t256;
t256=t4*t150;
t258=t256+t259;
int_v_list320[54]=t258;
t256=t191*t22;
int_v_list320[53]=t256;
t259=t1*t115;
t115=t191*t56;
t260=t115+t259;
int_v_list320[52]=t260;
t115=t191*t84;
int_v_list320[51]=t115;
t261=t9*t148;
t148=t191*t108;
t262=t148+t261;
int_v_list320[50]=t262;
t148=t191*t137;
t261=t189+t148;
int_v_list320[49]=t261;
t148=t191*t150;
int_v_list320[48]=t148;
t189=t209*t22;
int_v_list320[47]=t189;
t263=t209*t56;
int_v_list320[46]=t263;
t56=t209*t84;
t264=t259+t56;
int_v_list320[45]=t264;
t56=t209*t108;
int_v_list320[44]=t56;
t108=t209*t137;
t137=t140+t108;
int_v_list320[43]=t137;
t108=t9*t192;
t140=t209*t150;
t150=t140+t108;
int_v_list320[42]=t150;
t108=t12*t130;
t140=int_v_oo2zeta12*t136;
t136=t140+t108;
t108=t191*t172;
t140=t108+t136;
int_v_list320[41]=t140;
t108=t191*t8;
t172=t1*t108;
t108=t12*t169;
t192=t108+t172;
t172=int_v_oo2zeta12*t179;
t179=t172+t192;
t192=t191*t218;
t218=t192+t179;
int_v_list320[40]=t218;
t179=t12*t199;
t192=int_v_oo2zeta12*t244;
t244=t192+t179;
t259=t191*t60;
t60=t259+t244;
int_v_list320[39]=t60;
t244=t191*t36;
t259=t47+t244;
t244=t9*t259;
t259=t12*t236;
t265=t259+t244;
t244=int_v_oo2zeta12*t249;
t249=t244+t265;
t265=t191*t226;
t226=t265+t249;
int_v_list320[38]=t226;
t249=t191*t67;
t265=t1*t249;
t249=t12*t245;
t266=t249+t265;
t265=int_v_oo2zeta12*t254;
t254=t265+t266;
t266=t191*t227;
t227=t266+t254;
int_v_list320[37]=t227;
t254=t12*t252;
t266=int_v_oo2zeta12*t257;
t257=t266+t254;
t267=t191*t175;
t175=t267+t257;
int_v_list320[36]=t175;
t257=t191*t235;
int_v_list320[35]=t257;
t267=t209*t8;
t8=t1*t267;
t267=t191*t206;
t268=t267+t8;
int_v_list320[34]=t268;
t267=t191*t82;
int_v_list320[33]=t267;
t269=t209*t36;
t36=t9*t269;
t270=t191*t90;
t271=t270+t36;
int_v_list320[32]=t271;
t36=t209*t67;
t67=t47+t36;
t36=t1*t67;
t47=t191*t106;
t270=t47+t36;
int_v_list320[31]=t270;
t36=t191*t241;
int_v_list320[30]=t36;
t47=t209*t235;
t235=t136+t47;
int_v_list320[29]=t235;
t47=t172+t108;
t108=t209*t206;
t136=t108+t47;
int_v_list320[28]=t136;
t47=t179+t8;
t8=t192+t47;
t47=t209*t82;
t82=t47+t8;
int_v_list320[27]=t82;
t8=t244+t259;
t47=t209*t90;
t90=t47+t8;
int_v_list320[26]=t90;
t8=t1*t269;
t47=t249+t8;
t8=t265+t47;
t47=t209*t106;
t106=t47+t8;
int_v_list320[25]=t106;
t8=t9*t67;
t47=t254+t8;
t8=t266+t47;
t47=t209*t241;
t67=t47+t8;
int_v_list320[24]=t67;
t8=t191*t15;
t47=t27*t8;
t108=t191*t20;
int_v_list120[11]=t108;
t172=t6*t108;
t108=t172+t47;
t47=t191*t135;
t135=t47+t108;
int_v_list320[23]=t135;
t47=t191*t49;
t108=t1*t16;
t172=t108+t47;
t47=t27*t172;
t179=t110+t14;
t14=t191*t156;
t110=t14+t179;
t14=t1*t110;
t110=t14+t47;
t14=t191*t52;
t47=t1*t21;
t156=t47+t14;
int_v_list120[10]=t156;
t14=t6*t156;
t156=t14+t110;
t14=t191*t214;
t110=t14+t156;
int_v_list320[22]=t110;
t14=t191*int_v_list003[0];
t156=t1*t14;
t14=t109+t156;
t109=t113+t14;
t14=t191*t201;
t113=t14+t109;
t14=t9*t113;
t109=t9*t100;
t113=t191*t99;
t156=t113+t109;
t109=t27*t156;
t113=t109+t14;
t14=t9*t103;
t109=t191*t102;
t192=t109+t14;
int_v_list120[8]=t192;
t14=t6*t192;
t109=t14+t113;
t14=t191*t162;
t113=t14+t109;
int_v_list320[20]=t113;
t14=t191*t43;
t43=t187+t14;
t14=t1*t43;
t43=t191*t128;
t109=t195+t43;
t43=t27*t109;
t162=t43+t14;
t14=t191*t131;
t43=t196+t14;
int_v_list120[7]=t43;
t14=t6*t43;
t43=t14+t162;
t14=t191*t166;
t162=t14+t43;
int_v_list320[19]=t162;
t14=t191*t42;
t43=t27*t14;
t166=t191*t134;
int_v_list120[6]=t166;
t187=t6*t166;
t166=t187+t43;
t43=t191*t239;
t187=t43+t166;
int_v_list320[18]=t187;
t43=t209*t15;
t15=t12*t43;
t166=t209*t20;
int_v_list120[5]=t166;
t192=int_v_oo2zeta12*t166;
t195=t192+t15;
t15=t191*t26;
t26=t15+t195;
int_v_list320[17]=t26;
t15=t209*t49;
t49=t12*t15;
t192=t191*t141;
t195=t1*t192;
t192=t195+t49;
t49=t209*t52;
int_v_list120[4]=t49;
t195=int_v_oo2zeta12*t49;
t196=t195+t192;
t192=t191*t247;
t195=t192+t196;
int_v_list320[16]=t195;
t192=t209*t77;
t77=t108+t192;
t108=t12*t77;
t192=t209*t80;
t196=t47+t192;
int_v_list120[3]=t196;
t47=int_v_oo2zeta12*t196;
t192=t47+t108;
t47=t191*t117;
t108=t47+t192;
int_v_list320[15]=t108;
t47=t191*t93;
t117=t209*int_v_list003[0];
t192=t1*t117;
t117=t192+t47;
t47=t9*t117;
t117=t209*t99;
t99=t12*t117;
t201=t99+t47;
t47=t209*t102;
int_v_list120[2]=t47;
t99=int_v_oo2zeta12*t47;
t206=t99+t201;
t99=t191*t161;
t161=t99+t206;
int_v_list320[14]=t161;
t99=t191*t253;
t201=t1*t99;
t99=t209*t128;
t128=t154+t99;
t99=t12*t128;
t154=t99+t201;
t99=t209*t131;
t201=t159+t99;
int_v_list120[1]=t201;
t99=int_v_oo2zeta12*t201;
t159=t99+t154;
t99=t191*t164;
t154=t99+t159;
int_v_list320[13]=t154;
t99=t9*t129;
t159=t209*t42;
t42=t159+t99;
t99=t12*t42;
t159=t9*t132;
t164=t209*t134;
t206=t164+t159;
int_v_list120[0]=t206;
t159=int_v_oo2zeta12*t206;
t164=t159+t99;
t99=t191*t74;
t74=t99+t164;
int_v_list320[12]=t74;
t99=t191*t200;
int_v_list320[11]=t99;
t159=t191*t50;
t164=t209*t141;
t141=t179+t164;
t164=t1*t141;
t141=t164+t159;
int_v_list320[10]=t141;
t159=t191*t75;
int_v_list320[9]=t159;
t179=t209*t93;
t93=t138+t179;
t138=t9*t93;
t179=t191*t85;
t214=t179+t138;
int_v_list320[8]=t214;
t138=t170+t192;
t170=t182+t138;
t138=t209*t253;
t179=t138+t170;
t138=t1*t179;
t170=t191*t119;
t182=t170+t138;
int_v_list320[7]=t182;
t138=t191*t89;
int_v_list320[6]=t138;
t170=t27*t43;
t192=t6*t166;
t166=t192+t170;
t170=t209*t200;
t192=t170+t166;
int_v_list320[5]=t192;
t166=t27*t15;
t170=t6*t49;
t49=t170+t166;
t166=t209*t50;
t50=t166+t49;
int_v_list320[4]=t50;
t49=t27*t77;
t166=t164+t49;
t49=t6*t196;
t164=t49+t166;
t49=t209*t75;
t166=t49+t164;
int_v_list320[3]=t166;
t49=t27*t117;
t164=t6*t47;
t47=t164+t49;
t49=t209*t85;
t85=t49+t47;
int_v_list320[2]=t85;
t47=t27*t128;
t49=t1*t93;
t93=t49+t47;
t47=t6*t201;
t49=t47+t93;
t47=t209*t119;
t93=t47+t49;
int_v_list320[1]=t93;
t47=t9*t179;
t49=t27*t42;
t27=t49+t47;
t47=t6*t206;
t6=t47+t27;
t27=t209*t89;
t47=t27+t6;
int_v_list320[0]=t47;
t6=t18*t130;
t27=t12*t34;
t34=t27+t6;
t6=t28*t21;
t49=t3*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t119=t5*int_v_list000[0];
t164=t119+t49;
t49=t30*t164;
t119=t49+t6;
t6=t3*t20;
t49=t6+t119;
t6=t11*int_v_list001[0];
t119=int_v_oo2zeta34*int_v_list000[0];
t170=t119+t6;
t6=t3*t21;
t3=t6+t170;
t6=t5*t164;
t119=t6+t3;
double**restrictxx int_v_list02=int_v_list0[2];
double*restrictxx int_v_list020=int_v_list02[0];
int_v_list020[5]=t119;
t3=t5*t119;
t5=t3+t49;
double**restrictxx int_v_list03=int_v_list0[3];
double*restrictxx int_v_list030=int_v_list03[0];
int_v_list030[9]=t5;
t3=int_v_oo2zeta12*t5;
t5=t3+t34;
t6=t4*t31;
t34=t6+t5;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list23=int_v_list2[3];
double*restrictxx int_v_list230=int_v_list23[0];
int_v_list230[59]=t34;
t5=t35*t22;
t6=t1*int_v_list002[0];
t49=t4*t16;
t179=t49+t6;
t49=t9*t179;
t196=t12*t20;
t200=t196+t49;
t49=int_v_oo2zeta12*t119;
t201=t49+t200;
t200=t4*t130;
t206=t200+t201;
double**restrictxx int_v_list22=int_v_list2[2];
double*restrictxx int_v_list220=int_v_list22[0];
int_v_list220[35]=t206;
t200=t44*t206;
t201=t200+t5;
int_v_list230[58]=t201;
t5=t64*t22;
t22=t72*t206;
t200=t22+t5;
int_v_list230[57]=t200;
t5=t1*t236;
t22=t12*t118;
t118=t22+t5;
t206=t11*t21;
t239=int_v_oo2zeta34*t164;
t241=t239+t206;
t206=t35*t52;
t239=t206+t241;
t206=t35*t21;
t244=t44*t164;
t247=t244+t206;
int_v_list020[4]=t247;
t206=t44*t247;
t244=t206+t239;
int_v_list030[6]=t244;
t206=int_v_oo2zeta12*t244;
t239=t206+t118;
t118=t4*t111;
t244=t118+t239;
int_v_list230[56]=t244;
t118=t35*t84;
t84=t4*t129;
t239=t1*t84;
t249=t12*t80;
t253=t249+t239;
t254=t64*t21;
t21=t72*t164;
t164=t21+t254;
int_v_list020[3]=t164;
t21=int_v_oo2zeta12*t164;
t254=t21+t253;
t253=t4*t199;
t259=t253+t254;
int_v_list220[33]=t259;
t253=t44*t259;
t254=t253+t118;
int_v_list230[55]=t254;
t118=t1*t252;
t253=t12*t155;
t155=t253+t118;
t259=t64*t80;
t265=t241+t259;
t241=t72*t164;
t259=t241+t265;
int_v_list030[4]=t259;
t241=int_v_oo2zeta12*t259;
t259=t241+t155;
t155=t4*t153;
t265=t155+t259;
int_v_list230[54]=t265;
t155=t12*t167;
t167=t28*t103;
t259=t35*int_v_list001[0];
t266=t44*int_v_list000[0];
t269=t266+t259;
t259=t30*t269;
t266=t259+t167;
t167=t35*t102;
t259=t167+t266;
t167=t35*t103;
t103=t170+t167;
t167=t44*t269;
t266=t167+t103;
int_v_list020[2]=t266;
t103=t44*t266;
t167=t103+t259;
int_v_list030[3]=t167;
t103=int_v_oo2zeta12*t167;
t167=t103+t155;
t259=t4*t125;
t269=t259+t167;
int_v_list230[53]=t269;
t259=t12*t177;
t177=t11*t132;
t11=t64*int_v_list001[0];
t272=t72*int_v_list000[0];
t273=t272+t11;
t11=int_v_oo2zeta34*t273;
t272=t11+t177;
t11=t35*t131;
t177=t11+t272;
t11=t35*t132;
t272=t44*t273;
t274=t272+t11;
int_v_list020[1]=t274;
t11=t44*t274;
t272=t11+t177;
int_v_list030[2]=t272;
t11=int_v_oo2zeta12*t272;
t177=t11+t259;
t272=t4*t168;
t275=t272+t177;
int_v_list230[52]=t275;
t177=t12*t188;
t188=t35*t134;
t272=t64*t132;
t276=t170+t272;
t170=t72*t273;
t272=t170+t276;
int_v_list020[0]=t272;
t170=t44*t272;
t276=t170+t188;
int_v_list030[1]=t276;
t170=int_v_oo2zeta12*t276;
t188=t170+t177;
t276=t4*t178;
t277=t276+t188;
int_v_list230[51]=t277;
t188=t12*t197;
t197=t28*t132;
t28=t30*t273;
t30=t28+t197;
t28=t64*t134;
t132=t28+t30;
t28=t72*t272;
t30=t28+t132;
int_v_list030[0]=t30;
t28=int_v_oo2zeta12*t30;
t30=t28+t188;
t132=t4*t183;
t197=t132+t30;
int_v_list230[50]=t197;
t132=t191*t31;
int_v_list230[49]=t132;
t273=t1*t130;
t276=t191*t58;
t278=t276+t273;
int_v_list230[48]=t278;
t276=t191*t86;
int_v_list230[47]=t276;
t279=t191*t111;
t280=t9*t169;
t281=t280+t279;
int_v_list230[46]=t281;
t279=t1*t199;
t280=t191*t139;
t282=t280+t279;
int_v_list230[45]=t282;
t279=t191*t153;
int_v_list230[44]=t279;
t280=t18*t236;
t283=t191*t125;
t284=t283+t280;
int_v_list230[43]=t284;
t280=t9*t245;
t283=t191*t168;
t285=t283+t280;
int_v_list230[42]=t285;
t283=t191*t178;
t286=t118+t283;
int_v_list230[41]=t286;
t118=t191*t183;
int_v_list230[40]=t118;
t283=t209*t31;
int_v_list230[39]=t283;
t31=t209*t58;
int_v_list230[38]=t31;
t58=t209*t86;
t86=t273+t58;
int_v_list230[37]=t86;
t58=t209*t111;
int_v_list230[36]=t58;
t111=t209*t139;
t139=t1*t169;
t273=t139+t111;
int_v_list230[35]=t273;
t111=t209*t153;
t139=t9*t199;
t153=t139+t111;
int_v_list230[34]=t153;
t111=t209*t125;
int_v_list230[33]=t111;
t125=t209*t168;
t139=t5+t125;
int_v_list230[32]=t139;
t5=t209*t178;
t125=t280+t5;
int_v_list230[31]=t125;
t5=t18*t252;
t168=t209*t183;
t178=t168+t5;
int_v_list230[30]=t178;
t5=t3+t27;
t3=t191*t23;
t23=t3+t5;
int_v_list230[29]=t23;
t3=t1*t8;
t27=t12*t63;
t63=t27+t3;
t3=t35*t20;
t168=t44*t119;
t183=t168+t3;
int_v_list030[8]=t183;
t3=int_v_oo2zeta12*t183;
t168=t3+t63;
t63=t191*t124;
t124=t63+t168;
int_v_list230[28]=t124;
t63=t12*t91;
t91=t64*t20;
t20=t72*t119;
t64=t20+t91;
int_v_list030[7]=t64;
t20=int_v_oo2zeta12*t64;
t64=t20+t63;
t72=t191*t10;
t10=t72+t64;
int_v_list230[27]=t10;
t64=t9*t172;
t72=t22+t64;
t64=t206+t72;
t72=t191*t217;
t91=t72+t64;
int_v_list230[26]=t91;
t64=t9*t57;
t72=t35*t186;
t119=t72+t64;
t64=t21+t249;
t72=t191*t57;
t57=t72+t64;
int_v_list220[15]=t57;
t64=t44*t57;
t57=t64+t119;
int_v_list230[25]=t57;
t64=t241+t253;
t72=t191*t25;
t25=t72+t64;
int_v_list230[24]=t25;
t64=t18*t156;
t72=t155+t64;
t64=t103+t72;
t72=t191*t225;
t103=t72+t64;
int_v_list230[23]=t103;
t64=t9*t109;
t72=t259+t64;
t64=t11+t72;
t72=t191*t230;
t119=t72+t64;
int_v_list230[22]=t119;
t64=t1*t14;
t72=t177+t64;
t64=t170+t72;
t72=t191*t242;
t155=t72+t64;
int_v_list230[21]=t155;
t64=t191*t112;
t72=t30+t64;
int_v_list230[20]=t72;
t30=t191*t158;
int_v_list230[19]=t30;
t64=t191*t222;
t112=t1*t43;
t168=t112+t64;
int_v_list230[18]=t168;
t64=t191*t87;
int_v_list230[17]=t64;
t170=t9*t15;
t177=t191*t248;
t183=t177+t170;
int_v_list230[16]=t183;
t170=t1*t77;
t177=t191*t251;
t186=t177+t170;
int_v_list230[15]=t186;
t170=t191*t152;
int_v_list230[14]=t170;
t177=t18*t117;
t217=t191*t107;
t225=t217+t177;
int_v_list230[13]=t225;
t177=t9*t128;
t217=t191*t174;
t230=t217+t177;
int_v_list230[12]=t230;
t177=t1*t42;
t217=t191*t185;
t185=t217+t177;
int_v_list230[11]=t185;
t177=t191*t194;
int_v_list230[10]=t177;
t217=t209*t158;
t158=t5+t217;
int_v_list230[9]=t158;
t5=t3+t27;
t3=t209*t222;
t27=t3+t5;
int_v_list230[8]=t27;
t3=t63+t112;
t5=t20+t3;
t3=t209*t87;
t20=t3+t5;
int_v_list230[7]=t20;
t3=t206+t22;
t5=t209*t248;
t22=t5+t3;
int_v_list230[6]=t22;
t3=t35*t75;
t5=t209*t16;
t63=t1*t5;
t5=t249+t63;
t75=t21+t5;
t5=t209*t77;
t21=t5+t75;
int_v_list220[3]=t21;
t5=t44*t21;
t21=t5+t3;
int_v_list230[5]=t21;
t3=t9*t77;
t5=t253+t3;
t3=t241+t5;
t5=t209*t152;
t75=t5+t3;
int_v_list230[4]=t75;
t3=t209*t107;
t5=t167+t3;
int_v_list230[3]=t5;
t3=t1*t117;
t87=t259+t3;
t3=t11+t87;
t11=t209*t174;
t87=t11+t3;
int_v_list230[2]=t87;
t3=t35*t89;
t11=t209*t129;
t89=t6+t11;
t11=t9*t89;
t107=t12*t134;
t112=t107+t11;
t11=int_v_oo2zeta12*t272;
t134=t11+t112;
t112=t209*t42;
t152=t112+t134;
int_v_list220[0]=t152;
t112=t44*t152;
t134=t112+t3;
int_v_list230[1]=t134;
t3=t18*t42;
t18=t188+t3;
t3=t28+t18;
t18=t209*t194;
t28=t18+t3;
int_v_list230[0]=t28;
t3=t4*t100;
t18=t1*t3;
t112=t12*t52;
t52=t112+t18;
t152=int_v_oo2zeta12*t247;
t167=t152+t52;
t52=t4*t169;
t174=t52+t167;
int_v_list220[34]=t174;
t52=t12*t102;
t102=int_v_oo2zeta12*t266;
t167=t102+t52;
t188=t4*t236;
t194=t188+t167;
int_v_list220[32]=t194;
t188=t12*t131;
t12=int_v_oo2zeta12*t274;
t131=t12+t188;
t206=t4*t245;
t217=t206+t131;
int_v_list220[31]=t217;
t131=t11+t107;
t11=t4*t252;
t4=t11+t131;
int_v_list220[30]=t4;
t11=t191*t130;
int_v_list220[29]=t11;
t107=t1*t179;
t179=t191*t169;
t206=t179+t107;
int_v_list220[28]=t206;
t179=t191*t199;
int_v_list220[27]=t179;
t222=t9*t3;
t3=t191*t236;
t241=t3+t222;
int_v_list220[26]=t241;
t3=t191*t245;
t222=t239+t3;
int_v_list220[25]=t222;
t3=t191*t252;
int_v_list220[24]=t3;
t239=t209*t130;
int_v_list220[23]=t239;
t130=t209*t169;
int_v_list220[22]=t130;
t169=t209*t199;
t199=t107+t169;
int_v_list220[21]=t199;
t107=t209*t236;
int_v_list220[20]=t107;
t169=t209*t245;
t236=t18+t169;
int_v_list220[19]=t236;
t18=t9*t84;
t84=t209*t252;
t169=t84+t18;
int_v_list220[18]=t169;
t18=t49+t196;
t49=t191*t8;
t8=t49+t18;
int_v_list220[17]=t8;
t49=t191*t16;
t16=t1*t49;
t49=t112+t16;
t16=t152+t49;
t49=t191*t172;
t84=t49+t16;
int_v_list220[16]=t84;
t16=t191*t100;
t49=t6+t16;
t6=t9*t49;
t16=t52+t6;
t6=t102+t16;
t16=t191*t156;
t49=t16+t6;
int_v_list220[14]=t49;
t6=t191*t129;
t16=t1*t6;
t6=t188+t16;
t16=t12+t6;
t6=t191*t109;
t52=t6+t16;
int_v_list220[13]=t52;
t6=t191*t14;
t14=t131+t6;
int_v_list220[12]=t14;
t6=t191*t43;
int_v_list220[11]=t6;
t16=t191*t15;
t102=t63+t16;
int_v_list220[10]=t102;
t16=t191*t77;
int_v_list220[9]=t16;
t63=t209*t100;
t77=t9*t63;
t9=t191*t117;
t100=t9+t77;
int_v_list220[8]=t100;
t9=t1*t89;
t77=t191*t128;
t89=t77+t9;
int_v_list220[7]=t89;
t9=t191*t42;
int_v_list220[6]=t9;
t42=t209*t43;
t43=t18+t42;
int_v_list220[5]=t43;
t18=t152+t112;
t42=t209*t15;
t15=t42+t18;
int_v_list220[4]=t15;
t18=t209*t117;
t42=t167+t18;
int_v_list220[2]=t42;
t18=t1*t63;
t63=t188+t18;
t18=t12+t63;
t12=t209*t128;
t63=t12+t18;
int_v_list220[1]=t63;
t12=t1*t80;
t1=t191*t142;
t18=t1+t12;
int_v_list130[15]=t18;
t1=t35*t80;
t12=t44*t164;
t35=t12+t1;
int_v_list030[5]=t35;
return 1;}
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int sc::BuildIntV3::i0333(){
/* the cost is 2387 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
double t125;
double t126;
double t127;
double t128;
double t129;
double t130;
double t131;
double t132;
double t133;
double t134;
double t135;
double t136;
double t137;
double t138;
double t139;
double t140;
double t141;
double t142;
double t143;
double t144;
double t145;
double t146;
double t147;
double t148;
double t149;
double t150;
double t151;
double t152;
double t153;
double t154;
double t155;
double t156;
double t157;
double t158;
double t159;
double t160;
double t161;
double t162;
double t163;
double t164;
double t165;
double t166;
double t167;
double t168;
double t169;
double t170;
double t171;
double t172;
double t173;
double t174;
double t175;
double t176;
double t177;
double t178;
double t179;
double t180;
double t181;
double t182;
double t183;
double t184;
double t185;
double t186;
double t187;
double t188;
double t189;
double t190;
double t191;
double t192;
double t193;
double t194;
double t195;
double t196;
double t197;
double t198;
double t199;
double t200;
double t201;
double t202;
double t203;
double t204;
double t205;
double t206;
double t207;
double t208;
double t209;
double t210;
double t211;
double t212;
double t213;
double t214;
double t215;
double t216;
double t217;
double t218;
double t219;
double t220;
double t221;
double t222;
double t223;
double t224;
double t225;
double t226;
double t227;
double t228;
double t229;
double t230;
double t231;
double t232;
double t233;
double t234;
double t235;
double t236;
double t237;
double t238;
double t239;
double t240;
double t241;
double t242;
double t243;
double t244;
double t245;
double t246;
double t247;
double t248;
double t249;
double t250;
double t251;
double t252;
double t253;
double t254;
double t255;
double t256;
double t257;
double t258;
double t259;
double t260;
double t261;
double t262;
double t263;
double t264;
t1=0.5*int_v_ooze;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=int_v_W0-int_v_p340;
double*restrictxx int_v_list004=int_v_list00[4];
t4=t3*int_v_list004[0];
t5=int_v_p340-int_v_r30;
t6=t5*int_v_list003[0];
t7=t6+t4;
t4=int_v_W0-int_v_p120;
t6=t4*t7;
t8=t6+t2;
t6=t3*int_v_list003[0];
double*restrictxx int_v_list002=int_v_list00[2];
t9=t5*int_v_list002[0];
t10=t9+t6;
t6=int_v_p120-int_v_r10;
t9=t6*t10;
t11=t9+t8;
t8=2*int_v_ooze;
t9=t8*0.5;
t12=t9*t11;
t13=int_v_zeta12*int_v_ooze;
t14=int_v_oo2zeta34*t13;
t13=(-1)*t14;
t14=t13*int_v_list003[0];
t15=int_v_oo2zeta34*int_v_list002[0];
t16=t15+t14;
t14=t3*t7;
t15=t14+t16;
t14=t5*t10;
t17=t14+t15;
t14=int_v_zeta34*int_v_ooze;
t15=int_v_oo2zeta12*t14;
t14=(-1)*t15;
t15=t14*t17;
t18=t15+t12;
t12=t13*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t19=int_v_oo2zeta34*int_v_list001[0];
t20=t19+t12;
t12=t3*t10;
t19=t12+t20;
t12=t3*int_v_list002[0];
t21=t5*int_v_list001[0];
t22=t21+t12;
t12=t5*t22;
t21=t12+t19;
t12=int_v_oo2zeta12*t21;
t19=t12+t18;
t18=t9*t7;
t23=t13*int_v_list004[0];
t24=int_v_oo2zeta34*int_v_list003[0];
t25=t24+t23;
double*restrictxx int_v_list005=int_v_list00[5];
t23=t3*int_v_list005[0];
t24=t5*int_v_list004[0];
t26=t24+t23;
t23=t3*t26;
t24=t23+t25;
t23=t5*t7;
t27=t23+t24;
t23=t4*t27;
t24=t23+t18;
t18=t6*t17;
t23=t18+t24;
t18=t4*t23;
t24=t18+t19;
t18=t9*t10;
t19=t4*t17;
t28=t19+t18;
t18=t6*t21;
t19=t18+t28;
t18=t6*t19;
t28=t18+t24;
t18=int_v_ooze*3;
t24=0.5*t18;
t18=t24*t28;
t29=t24*t17;
t30=int_v_zeta12*t8;
t31=int_v_oo2zeta34*t30;
t30=t31*(-1);
t31=t30*t7;
t32=int_v_oo2zeta34*2;
t33=t32*t10;
t34=t33+t31;
t31=t3*t27;
t33=t31+t34;
t31=t5*t17;
t34=t31+t33;
t31=t4*t34;
t33=t31+t29;
t29=t30*t10;
t31=t32*t22;
t35=t31+t29;
t29=t3*t17;
t31=t29+t35;
t29=t5*t21;
t35=t29+t31;
t29=t6*t35;
t31=t29+t33;
t29=int_v_zeta34*t8;
t8=int_v_oo2zeta12*t29;
t29=(-1)*t8;
t8=t29*t31;
t33=t8+t18;
t8=t24*t21;
t18=t4*t35;
t36=t18+t8;
t8=t30*t22;
t18=t3*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t37=t5*int_v_list000[0];
t38=t37+t18;
t18=t32*t38;
t37=t18+t8;
t8=t3*t21;
t18=t8+t37;
t8=t13*int_v_list001[0];
t37=int_v_oo2zeta34*int_v_list000[0];
t39=t37+t8;
t8=t3*t22;
t37=t8+t39;
t8=t5*t38;
t40=t8+t37;
t8=t5*t40;
t37=t8+t18;
double**restrictxx int_v_list03=int_v_list0[3];
double*restrictxx int_v_list030=int_v_list03[0];
int_v_list030[9]=t37;
t8=t6*t37;
t18=t8+t36;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list13=int_v_list1[3];
double*restrictxx int_v_list130=int_v_list13[0];
int_v_list130[29]=t18;
t8=int_v_oo2zeta12*2;
t36=t8*t18;
t41=t36+t33;
t33=t24*t23;
t36=t14*t34;
t42=t36+t33;
t33=int_v_oo2zeta12*t35;
t43=t33+t42;
t42=t24*t27;
t44=t30*t26;
t45=t32*t7;
t46=t45+t44;
t44=t13*int_v_list005[0];
t45=int_v_oo2zeta34*int_v_list004[0];
t47=t45+t44;
double*restrictxx int_v_list006=int_v_list00[6];
t44=t3*int_v_list006[0];
t45=t5*int_v_list005[0];
t48=t45+t44;
t44=t3*t48;
t45=t44+t47;
t44=t5*t26;
t49=t44+t45;
t44=t3*t49;
t3=t44+t46;
t44=t5*t27;
t5=t44+t3;
t3=t4*t5;
t44=t3+t42;
t3=t6*t34;
t42=t3+t44;
t3=t4*t42;
t44=t3+t43;
t3=t6*t31;
t43=t3+t44;
t3=t4*t43;
t44=t3+t41;
t3=t24*t19;
t41=t14*t35;
t45=t41+t3;
t3=int_v_oo2zeta12*t37;
t46=t3+t45;
t45=t4*t31;
t50=t45+t46;
t45=t6*t18;
t46=t45+t50;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list23=int_v_list2[3];
double*restrictxx int_v_list230=int_v_list23[0];
int_v_list230[59]=t46;
t45=t6*t46;
t50=t45+t44;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list33=int_v_list3[3];
double*restrictxx int_v_list330=int_v_list33[0];
int_v_list330[99]=t50;
t44=int_v_W2-int_v_p342;
t45=t44*int_v_list004[0];
t51=int_v_p342-int_v_r32;
t52=t51*int_v_list003[0];
t53=t52+t45;
t45=t4*t53;
t52=t44*int_v_list003[0];
t54=t51*int_v_list002[0];
t55=t54+t52;
t52=t6*t55;
t54=t52+t45;
t45=t1*t54;
t52=t44*t7;
t56=t51*t10;
t57=t56+t52;
t52=t14*t57;
t56=t52+t45;
t58=t44*t10;
t59=t51*t22;
t60=t59+t58;
t58=int_v_oo2zeta12*t60;
t59=t58+t56;
t56=t1*t53;
t61=t44*t26;
t62=t51*t7;
t63=t62+t61;
t61=t4*t63;
t62=t61+t56;
t61=t6*t57;
t64=t61+t62;
t61=t4*t64;
t62=t61+t59;
t59=t1*t55;
t61=t4*t57;
t65=t61+t59;
t61=t6*t60;
t66=t61+t65;
t61=t6*t66;
t65=t61+t62;
t61=t9*t65;
t62=t44*t23;
t67=t51*t19;
t68=t67+t62;
t62=t29*t68;
t67=t62+t61;
t62=t9*t60;
t69=t44*t17;
t70=t51*t21;
t71=t70+t69;
t69=t4*t71;
t70=t69+t62;
t69=t44*t21;
t72=t51*t40;
t73=t72+t69;
int_v_list030[8]=t73;
t69=t6*t73;
t72=t69+t70;
int_v_list130[28]=t72;
t69=t8*t72;
t70=t69+t67;
t67=t9*t64;
t69=t44*t27;
t74=t51*t17;
t75=t74+t69;
t69=t14*t75;
t74=t69+t67;
t76=int_v_oo2zeta12*t71;
t77=t76+t74;
t74=t9*t63;
t78=t44*t49;
t79=t51*t27;
t80=t79+t78;
t78=t4*t80;
t79=t78+t74;
t78=t6*t75;
t81=t78+t79;
t78=t4*t81;
t79=t78+t77;
t77=t6*t68;
t78=t77+t79;
t77=t4*t78;
t79=t77+t70;
t70=t9*t66;
t77=t14*t71;
t82=t77+t70;
t83=int_v_oo2zeta12*t73;
t84=t83+t82;
t82=t4*t68;
t85=t82+t84;
t82=t6*t72;
t84=t82+t85;
int_v_list230[58]=t84;
t82=t6*t84;
t85=t82+t79;
int_v_list330[98]=t85;
t79=int_v_W1-int_v_p341;
t82=t79*int_v_list004[0];
t86=int_v_p341-int_v_r31;
t87=t86*int_v_list003[0];
t88=t87+t82;
t82=t4*t88;
t87=t79*int_v_list003[0];
t89=t86*int_v_list002[0];
t90=t89+t87;
t87=t6*t90;
t89=t87+t82;
t82=t1*t89;
t87=t79*t7;
t91=t86*t10;
t92=t91+t87;
t87=t14*t92;
t91=t87+t82;
t93=t79*t10;
t94=t86*t22;
t95=t94+t93;
t93=int_v_oo2zeta12*t95;
t94=t93+t91;
t91=t1*t88;
t96=t79*t26;
t97=t86*t7;
t98=t97+t96;
t96=t4*t98;
t97=t96+t91;
t96=t6*t92;
t99=t96+t97;
t96=t4*t99;
t97=t96+t94;
t94=t1*t90;
t96=t4*t92;
t100=t96+t94;
t96=t6*t95;
t101=t96+t100;
t96=t6*t101;
t100=t96+t97;
t96=t9*t100;
t97=t79*t23;
t102=t86*t19;
t103=t102+t97;
t97=t29*t103;
t102=t97+t96;
t97=t9*t95;
t104=t79*t17;
t105=t86*t21;
t106=t105+t104;
t104=t4*t106;
t105=t104+t97;
t104=t79*t21;
t107=t86*t40;
t40=t107+t104;
int_v_list030[7]=t40;
t104=t6*t40;
t107=t104+t105;
int_v_list130[27]=t107;
t104=t8*t107;
t105=t104+t102;
t102=t9*t99;
t104=t79*t27;
t108=t86*t17;
t109=t108+t104;
t104=t14*t109;
t108=t104+t102;
t110=int_v_oo2zeta12*t106;
t111=t110+t108;
t108=t9*t98;
t112=t79*t49;
t49=t86*t27;
t113=t49+t112;
t49=t4*t113;
t112=t49+t108;
t49=t6*t109;
t114=t49+t112;
t49=t4*t114;
t112=t49+t111;
t49=t6*t103;
t111=t49+t112;
t49=t4*t111;
t112=t49+t105;
t49=t9*t101;
t105=t14*t106;
t115=t105+t49;
t116=int_v_oo2zeta12*t40;
t117=t116+t115;
t115=t4*t103;
t118=t115+t117;
t115=t6*t107;
t117=t115+t118;
int_v_list230[57]=t117;
t115=t6*t117;
t118=t115+t112;
int_v_list330[97]=t118;
t112=t44*t53;
t115=t16+t112;
t112=t51*t55;
t119=t112+t115;
t112=t14*t119;
t115=t44*t55;
t120=t20+t115;
t115=t44*int_v_list002[0];
t121=t51*int_v_list001[0];
t122=t121+t115;
t115=t51*t122;
t121=t115+t120;
t115=int_v_oo2zeta12*t121;
t120=t115+t112;
t123=t44*int_v_list005[0];
t124=t51*int_v_list004[0];
t125=t124+t123;
t123=t44*t125;
t124=t25+t123;
t123=t51*t53;
t126=t123+t124;
t123=t4*t126;
t124=t6*t119;
t127=t124+t123;
t123=t4*t127;
t124=t123+t120;
t123=t4*t119;
t128=t6*t121;
t129=t128+t123;
t123=t6*t129;
t128=t123+t124;
t123=t1*t128;
t124=t1*t119;
t130=t13*t7;
t131=int_v_oo2zeta34*t10;
t132=t131+t130;
t130=t44*t63;
t131=t130+t132;
t130=t51*t57;
t133=t130+t131;
t130=t4*t133;
t131=t130+t124;
t130=t13*t10;
t134=int_v_oo2zeta34*t22;
t135=t134+t130;
t130=t44*t57;
t134=t130+t135;
t130=t51*t60;
t136=t130+t134;
t130=t6*t136;
t134=t130+t131;
t130=t29*t134;
t131=t130+t123;
t130=t1*t121;
t137=t4*t136;
t138=t137+t130;
t137=t13*t22;
t139=int_v_oo2zeta34*t38;
t140=t139+t137;
t137=t44*t60;
t139=t137+t140;
t137=t44*t22;
t141=t51*t38;
t142=t141+t137;
t137=t51*t142;
t141=t137+t139;
int_v_list030[6]=t141;
t137=t6*t141;
t139=t137+t138;
int_v_list130[26]=t139;
t137=t8*t139;
t138=t137+t131;
t131=t1*t127;
t137=t14*t133;
t142=t137+t131;
t143=int_v_oo2zeta12*t136;
t144=t143+t142;
t142=t1*t126;
t145=t13*t26;
t146=int_v_oo2zeta34*t7;
t147=t146+t145;
t145=t44*t48;
t146=t51*t26;
t148=t146+t145;
t145=t44*t148;
t146=t145+t147;
t145=t51*t63;
t148=t145+t146;
t145=t4*t148;
t146=t145+t142;
t145=t6*t133;
t149=t145+t146;
t145=t4*t149;
t146=t145+t144;
t144=t6*t134;
t145=t144+t146;
t144=t4*t145;
t146=t144+t138;
t138=t1*t129;
t144=t14*t136;
t150=t144+t138;
t151=int_v_oo2zeta12*t141;
t152=t151+t150;
t150=t4*t134;
t153=t150+t152;
t150=t6*t139;
t152=t150+t153;
int_v_list230[56]=t152;
t150=t6*t152;
t153=t150+t146;
int_v_list330[96]=t153;
t146=t44*t88;
t150=t51*t90;
t154=t150+t146;
t146=t14*t154;
t150=t44*t90;
t155=t79*int_v_list002[0];
t156=t86*int_v_list001[0];
t157=t156+t155;
t155=t51*t157;
t156=t155+t150;
t150=int_v_oo2zeta12*t156;
t155=t150+t146;
t158=t79*int_v_list005[0];
t159=t86*int_v_list004[0];
t160=t159+t158;
t158=t44*t160;
t159=t51*t88;
t161=t159+t158;
t158=t4*t161;
t159=t6*t154;
t162=t159+t158;
t158=t4*t162;
t159=t158+t155;
t155=t4*t154;
t158=t6*t156;
t163=t158+t155;
t155=t6*t163;
t158=t155+t159;
t155=t1*t158;
t159=t44*t99;
t164=t51*t101;
t165=t164+t159;
t159=t29*t165;
t164=t159+t155;
t155=t1*t156;
t159=t44*t92;
t166=t51*t95;
t167=t166+t159;
t159=t4*t167;
t166=t159+t155;
t155=t44*t95;
t159=t79*t22;
t22=t86*t38;
t38=t22+t159;
t22=t51*t38;
t159=t22+t155;
int_v_list030[5]=t159;
t22=t6*t159;
t155=t22+t166;
int_v_list130[25]=t155;
t22=t8*t155;
t166=t22+t164;
t22=t1*t162;
t164=t44*t98;
t168=t51*t92;
t169=t168+t164;
t164=t14*t169;
t168=t164+t22;
t22=int_v_oo2zeta12*t167;
t170=t22+t168;
t168=t1*t161;
t171=t79*t48;
t48=t86*t26;
t26=t48+t171;
t48=t44*t26;
t171=t51*t98;
t172=t171+t48;
t48=t4*t172;
t171=t48+t168;
t48=t6*t169;
t168=t48+t171;
t48=t4*t168;
t171=t48+t170;
t48=t6*t165;
t170=t48+t171;
t48=t4*t170;
t171=t48+t166;
t48=t1*t163;
t166=t14*t167;
t173=t166+t48;
t48=int_v_oo2zeta12*t159;
t174=t48+t173;
t173=t4*t165;
t175=t173+t174;
t173=t6*t155;
t174=t173+t175;
int_v_list230[55]=t174;
t173=t6*t174;
t175=t173+t171;
int_v_list330[95]=t175;
t171=t79*t88;
t173=t16+t171;
t16=t86*t90;
t171=t16+t173;
t16=t14*t171;
t173=t79*t90;
t176=t20+t173;
t20=t86*t157;
t173=t20+t176;
t20=int_v_oo2zeta12*t173;
t176=t20+t16;
t177=t79*t160;
t178=t25+t177;
t25=t86*t88;
t177=t25+t178;
t25=t4*t177;
t178=t6*t171;
t179=t178+t25;
t25=t4*t179;
t178=t25+t176;
t25=t4*t171;
t180=t6*t173;
t181=t180+t25;
t25=t6*t181;
t180=t25+t178;
t25=t1*t180;
t178=t1*t171;
t182=t79*t98;
t183=t132+t182;
t132=t86*t92;
t182=t132+t183;
t132=t4*t182;
t183=t132+t178;
t132=t79*t92;
t184=t135+t132;
t132=t86*t95;
t135=t132+t184;
t132=t6*t135;
t184=t132+t183;
t132=t29*t184;
t183=t132+t25;
t132=t1*t173;
t185=t4*t135;
t186=t185+t132;
t185=t79*t95;
t187=t140+t185;
t140=t86*t38;
t38=t140+t187;
int_v_list030[4]=t38;
t140=t6*t38;
t185=t140+t186;
int_v_list130[24]=t185;
t140=t8*t185;
t186=t140+t183;
t140=t1*t179;
t183=t14*t182;
t187=t183+t140;
t188=int_v_oo2zeta12*t135;
t189=t188+t187;
t187=t1*t177;
t190=t79*t26;
t26=t147+t190;
t147=t86*t98;
t190=t147+t26;
t26=t4*t190;
t147=t26+t187;
t26=t6*t182;
t191=t26+t147;
t26=t4*t191;
t147=t26+t189;
t26=t6*t184;
t189=t26+t147;
t26=t4*t189;
t147=t26+t186;
t26=t1*t181;
t186=t14*t135;
t192=t186+t26;
t193=int_v_oo2zeta12*t38;
t194=t193+t192;
t192=t4*t184;
t195=t192+t194;
t192=t6*t185;
t194=t192+t195;
int_v_list230[54]=t194;
t192=t6*t194;
t195=t192+t147;
int_v_list330[94]=t195;
t147=t30*t53;
t192=t32*t55;
t196=t192+t147;
t147=t44*t126;
t192=t147+t196;
t147=t51*t119;
t196=t147+t192;
t147=t4*t196;
t192=t30*t55;
t197=t32*t122;
t198=t197+t192;
t192=t44*t119;
t197=t192+t198;
t192=t51*t121;
t198=t192+t197;
t192=t6*t198;
t197=t192+t147;
t147=t29*t197;
t192=t4*t198;
t199=t30*t122;
t200=t44*int_v_list001[0];
t201=t51*int_v_list000[0];
t202=t201+t200;
t200=t32*t202;
t201=t200+t199;
t199=t44*t121;
t200=t199+t201;
t199=t44*t122;
t122=t39+t199;
t199=t51*t202;
t201=t199+t122;
t122=t51*t201;
t199=t122+t200;
int_v_list030[3]=t199;
t122=t6*t199;
t200=t122+t192;
int_v_list130[23]=t200;
t122=t8*t200;
t192=t122+t147;
t122=t14*t196;
t147=int_v_oo2zeta12*t198;
t201=t147+t122;
t202=t30*t125;
t203=t32*t53;
t204=t203+t202;
t202=t44*int_v_list006[0];
t203=t51*int_v_list005[0];
t205=t203+t202;
t202=t44*t205;
t203=t47+t202;
t202=t51*t125;
t125=t202+t203;
t202=t44*t125;
t125=t202+t204;
t202=t51*t126;
t203=t202+t125;
t125=t4*t203;
t202=t6*t196;
t204=t202+t125;
t125=t4*t204;
t202=t125+t201;
t125=t6*t197;
t205=t125+t202;
t125=t4*t205;
t202=t125+t192;
t125=t14*t198;
t192=int_v_oo2zeta12*t199;
t206=t192+t125;
t207=t4*t197;
t208=t207+t206;
t207=t6*t200;
t209=t207+t208;
int_v_list230[53]=t209;
t207=t6*t209;
t208=t207+t202;
int_v_list330[93]=t208;
t202=t13*t88;
t207=int_v_oo2zeta34*t90;
t210=t207+t202;
t202=t44*t161;
t207=t202+t210;
t202=t51*t154;
t210=t202+t207;
t202=t4*t210;
t207=t13*t90;
t211=int_v_oo2zeta34*t157;
t212=t211+t207;
t207=t44*t154;
t211=t207+t212;
t207=t51*t156;
t212=t207+t211;
t207=t6*t212;
t211=t207+t202;
t202=t29*t211;
t207=t4*t212;
t213=t13*t157;
t214=t79*int_v_list001[0];
t215=t86*int_v_list000[0];
t216=t215+t214;
t214=int_v_oo2zeta34*t216;
t215=t214+t213;
t213=t44*t156;
t214=t213+t215;
t213=t44*t157;
t215=t51*t216;
t217=t215+t213;
t213=t51*t217;
t215=t213+t214;
int_v_list030[2]=t215;
t213=t6*t215;
t214=t213+t207;
int_v_list130[22]=t214;
t207=t8*t214;
t213=t207+t202;
t202=t14*t210;
t207=int_v_oo2zeta12*t212;
t217=t207+t202;
t218=t13*t160;
t13=int_v_oo2zeta34*t88;
t219=t13+t218;
t13=t79*int_v_list006[0];
t218=t86*int_v_list005[0];
t220=t218+t13;
t13=t44*t220;
t218=t51*t160;
t221=t218+t13;
t13=t44*t221;
t218=t13+t219;
t13=t51*t161;
t219=t13+t218;
t13=t4*t219;
t218=t6*t210;
t221=t218+t13;
t13=t4*t221;
t218=t13+t217;
t13=t6*t211;
t217=t13+t218;
t13=t4*t217;
t218=t13+t213;
t13=t14*t212;
t213=int_v_oo2zeta12*t215;
t222=t213+t13;
t223=t4*t211;
t224=t223+t222;
t222=t6*t214;
t223=t222+t224;
int_v_list230[52]=t223;
t222=t6*t223;
t224=t222+t218;
int_v_list330[92]=t224;
t218=t44*t177;
t222=t51*t171;
t225=t222+t218;
t218=t4*t225;
t222=t44*t171;
t226=t51*t173;
t227=t226+t222;
t222=t6*t227;
t226=t222+t218;
t218=t29*t226;
t222=t4*t227;
t228=t44*t173;
t229=t79*t157;
t230=t39+t229;
t39=t86*t216;
t229=t39+t230;
t39=t51*t229;
t230=t39+t228;
int_v_list030[1]=t230;
t39=t6*t230;
t228=t39+t222;
int_v_list130[21]=t228;
t39=t8*t228;
t222=t39+t218;
t39=t14*t225;
t218=int_v_oo2zeta12*t227;
t231=t218+t39;
t232=t79*t220;
t220=t47+t232;
t47=t86*t160;
t232=t47+t220;
t47=t44*t232;
t220=t51*t177;
t233=t220+t47;
t47=t4*t233;
t220=t6*t225;
t234=t220+t47;
t47=t4*t234;
t220=t47+t231;
t47=t6*t226;
t231=t47+t220;
t47=t4*t231;
t220=t47+t222;
t47=t14*t227;
t222=int_v_oo2zeta12*t230;
t235=t222+t47;
t236=t4*t226;
t237=t236+t235;
t235=t6*t228;
t236=t235+t237;
int_v_list230[51]=t236;
t235=t6*t236;
t237=t235+t220;
int_v_list330[91]=t237;
t220=t30*t88;
t235=t32*t90;
t238=t235+t220;
t220=t79*t177;
t235=t220+t238;
t220=t86*t171;
t238=t220+t235;
t220=t4*t238;
t235=t30*t90;
t239=t32*t157;
t240=t239+t235;
t235=t79*t171;
t239=t235+t240;
t235=t86*t173;
t240=t235+t239;
t235=t6*t240;
t239=t235+t220;
t220=t29*t239;
t235=t4*t240;
t241=t30*t157;
t157=t32*t216;
t216=t157+t241;
t157=t79*t173;
t241=t157+t216;
t157=t86*t229;
t216=t157+t241;
int_v_list030[0]=t216;
t157=t6*t216;
t229=t157+t235;
int_v_list130[20]=t229;
t157=t8*t229;
t235=t157+t220;
t157=t14*t238;
t220=int_v_oo2zeta12*t240;
t241=t220+t157;
t242=t30*t160;
t30=t32*t88;
t32=t30+t242;
t30=t79*t232;
t79=t30+t32;
t30=t86*t177;
t32=t30+t79;
t30=t4*t32;
t79=t6*t238;
t86=t79+t30;
t30=t4*t86;
t79=t30+t241;
t30=t6*t239;
t160=t30+t79;
t30=t4*t160;
t79=t30+t235;
t30=t14*t240;
t232=int_v_oo2zeta12*t216;
t235=t232+t30;
t242=t4*t239;
t4=t242+t235;
t242=t6*t229;
t243=t242+t4;
int_v_list230[50]=t243;
t4=t6*t243;
t6=t4+t79;
int_v_list330[90]=t6;
t4=int_v_W2-int_v_p122;
t79=t4*t43;
t242=int_v_p122-int_v_r12;
t244=t242*t46;
t245=t244+t79;
int_v_list330[89]=t245;
t79=t1*t28;
t28=t4*t78;
t244=t28+t79;
t28=t242*t84;
t246=t28+t244;
int_v_list330[88]=t246;
t28=t4*t111;
t244=t242*t117;
t247=t244+t28;
int_v_list330[87]=t247;
t28=t4*t145;
t244=t61+t28;
t28=t242*t152;
t61=t28+t244;
int_v_list330[86]=t61;
t28=t1*t100;
t100=t4*t170;
t244=t100+t28;
t28=t242*t174;
t100=t28+t244;
int_v_list330[85]=t100;
t28=t4*t189;
t244=t242*t194;
t248=t244+t28;
int_v_list330[84]=t248;
t28=t24*t128;
t128=t4*t205;
t244=t128+t28;
t28=t242*t209;
t128=t28+t244;
int_v_list330[83]=t128;
t28=t9*t158;
t158=t4*t217;
t244=t158+t28;
t158=t242*t223;
t249=t158+t244;
int_v_list330[82]=t249;
t158=t4*t231;
t244=t25+t158;
t25=t242*t236;
t158=t25+t244;
int_v_list330[81]=t158;
t25=t4*t160;
t244=t242*t243;
t250=t244+t25;
int_v_list330[80]=t250;
t25=int_v_W1-int_v_p121;
t244=t43*t25;
t43=int_v_p121-int_v_r11;
t251=t43*t46;
t46=t251+t244;
int_v_list330[79]=t46;
t244=t25*t78;
t78=t43*t84;
t84=t78+t244;
int_v_list330[78]=t84;
t78=t25*t111;
t111=t79+t78;
t78=t43*t117;
t79=t78+t111;
int_v_list330[77]=t79;
t78=t25*t145;
t111=t43*t152;
t117=t111+t78;
int_v_list330[76]=t117;
t78=t25*t170;
t111=t1*t65;
t65=t111+t78;
t78=t43*t174;
t111=t78+t65;
int_v_list330[75]=t111;
t65=t25*t189;
t78=t96+t65;
t65=t43*t194;
t96=t65+t78;
int_v_list330[74]=t96;
t65=t25*t205;
t78=t43*t209;
t145=t78+t65;
int_v_list330[73]=t145;
t65=t25*t217;
t78=t123+t65;
t65=t43*t223;
t123=t65+t78;
int_v_list330[72]=t123;
t65=t25*t231;
t78=t28+t65;
t28=t43*t236;
t65=t28+t78;
int_v_list330[71]=t65;
t28=t24*t180;
t78=t25*t160;
t152=t78+t28;
t28=t43*t243;
t78=t28+t152;
int_v_list330[70]=t78;
t28=t14*t31;
t152=int_v_oo2zeta12*t18;
t160=t152+t28;
t28=t4*t42;
t152=t242*t31;
t170=t152+t28;
t28=t4*t170;
t152=t28+t160;
t28=t4*t31;
t170=t242*t18;
t174=t170+t28;
int_v_list230[49]=t174;
t28=t242*t174;
t170=t28+t152;
int_v_list330[69]=t170;
t28=t4*t23;
t152=t242*t19;
t174=t152+t28;
t28=t1*t174;
t152=t14*t68;
t174=t152+t28;
t28=int_v_oo2zeta12*t72;
t180=t28+t174;
t174=t1*t23;
t189=t4*t81;
t194=t189+t174;
t189=t242*t68;
t205=t189+t194;
t189=t4*t205;
t194=t189+t180;
t180=t1*t19;
t189=t4*t68;
t205=t189+t180;
t189=t242*t72;
t209=t189+t205;
int_v_list230[48]=t209;
t189=t242*t209;
t205=t189+t194;
int_v_list330[68]=t205;
t189=t14*t103;
t194=int_v_oo2zeta12*t107;
t209=t194+t189;
t217=t4*t114;
t223=t242*t103;
t231=t223+t217;
t217=t4*t231;
t223=t217+t209;
t209=t4*t103;
t217=t242*t107;
t231=t217+t209;
int_v_list230[47]=t231;
t209=t242*t231;
t217=t209+t223;
int_v_list330[67]=t217;
t209=t1*t11;
t11=t4*t64;
t223=t11+t209;
t11=t242*t66;
t231=t11+t223;
t11=t9*t231;
t223=t14*t134;
t231=t223+t11;
t11=int_v_oo2zeta12*t139;
t236=t11+t231;
t231=t4*t149;
t243=t67+t231;
t67=t242*t134;
t231=t67+t243;
t67=t4*t231;
t231=t67+t236;
t67=t4*t134;
t236=t70+t67;
t67=t242*t139;
t70=t67+t236;
int_v_list230[46]=t70;
t67=t242*t70;
t70=t67+t231;
int_v_list330[66]=t70;
t67=t4*t99;
t231=t242*t101;
t236=t231+t67;
t67=t1*t236;
t231=t14*t165;
t236=t231+t67;
t67=int_v_oo2zeta12*t155;
t243=t67+t236;
t236=t1*t99;
t244=t4*t168;
t251=t244+t236;
t236=t242*t165;
t244=t236+t251;
t236=t4*t244;
t244=t236+t243;
t236=t1*t101;
t243=t4*t165;
t251=t243+t236;
t236=t242*t155;
t243=t236+t251;
int_v_list230[45]=t243;
t236=t242*t243;
t243=t236+t244;
int_v_list330[65]=t243;
t236=t14*t184;
t244=int_v_oo2zeta12*t185;
t251=t244+t236;
t252=t4*t191;
t253=t242*t184;
t254=t253+t252;
t252=t4*t254;
t253=t252+t251;
t251=t4*t184;
t252=t242*t185;
t254=t252+t251;
int_v_list230[44]=t254;
t251=t242*t254;
t252=t251+t253;
int_v_list330[64]=t252;
t251=t9*t54;
t54=t4*t127;
t253=t54+t251;
t54=t242*t129;
t251=t54+t253;
t54=t24*t251;
t251=t14*t197;
t253=t251+t54;
t54=int_v_oo2zeta12*t200;
t254=t54+t253;
t253=t24*t127;
t255=t4*t204;
t256=t255+t253;
t253=t242*t197;
t255=t253+t256;
t253=t4*t255;
t255=t253+t254;
t253=t24*t129;
t254=t4*t197;
t256=t254+t253;
t253=t242*t200;
t254=t253+t256;
int_v_list230[43]=t254;
t253=t242*t254;
t254=t253+t255;
int_v_list330[63]=t254;
t253=t4*t162;
t255=t82+t253;
t82=t242*t163;
t253=t82+t255;
t82=t9*t253;
t253=t14*t211;
t255=t253+t82;
t82=int_v_oo2zeta12*t214;
t256=t82+t255;
t255=t9*t162;
t257=t4*t221;
t258=t257+t255;
t257=t242*t211;
t259=t257+t258;
t257=t4*t259;
t258=t257+t256;
t256=t9*t163;
t257=t4*t211;
t259=t257+t256;
t257=t242*t214;
t260=t257+t259;
int_v_list230[42]=t260;
t257=t242*t260;
t259=t257+t258;
int_v_list330[62]=t259;
t257=t4*t179;
t258=t242*t181;
t260=t258+t257;
t257=t1*t260;
t258=t14*t226;
t260=t258+t257;
t257=int_v_oo2zeta12*t228;
t261=t257+t260;
t260=t4*t234;
t262=t140+t260;
t140=t242*t226;
t260=t140+t262;
t140=t4*t260;
t260=t140+t261;
t140=t4*t226;
t261=t26+t140;
t26=t242*t228;
t140=t26+t261;
int_v_list230[41]=t140;
t26=t242*t140;
t140=t26+t260;
int_v_list330[61]=t140;
t26=t14*t239;
t260=int_v_oo2zeta12*t229;
t261=t260+t26;
t262=t4*t86;
t263=t242*t239;
t264=t263+t262;
t262=t4*t264;
t263=t262+t261;
t261=t4*t239;
t262=t242*t229;
t264=t262+t261;
int_v_list230[40]=t264;
t261=t242*t264;
t262=t261+t263;
int_v_list330[60]=t262;
t261=t25*t42;
t42=t43*t31;
t263=t42+t261;
t42=t4*t263;
t261=t25*t31;
t31=t43*t18;
t18=t31+t261;
int_v_list230[39]=t18;
t31=t242*t18;
t261=t31+t42;
int_v_list330[59]=t261;
t31=t25*t23;
t23=t43*t19;
t19=t23+t31;
t23=t1*t19;
t19=t25*t81;
t31=t43*t68;
t42=t31+t19;
t19=t4*t42;
t31=t19+t23;
t19=t25*t68;
t68=t43*t72;
t72=t68+t19;
int_v_list230[38]=t72;
t19=t242*t72;
t68=t19+t31;
int_v_list330[58]=t68;
t19=t25*t114;
t31=t174+t19;
t19=t43*t103;
t81=t19+t31;
t19=t4*t81;
t31=t25*t103;
t103=t180+t31;
t31=t43*t107;
t107=t31+t103;
int_v_list230[37]=t107;
t31=t242*t107;
t103=t31+t19;
int_v_list330[57]=t103;
t19=t25*t64;
t31=t43*t66;
t114=t31+t19;
t19=t9*t114;
t31=t25*t149;
t149=t43*t134;
t174=t149+t31;
t31=t4*t174;
t149=t31+t19;
t19=t25*t134;
t31=t43*t139;
t134=t31+t19;
int_v_list230[36]=t134;
t19=t242*t134;
t31=t19+t149;
int_v_list330[56]=t31;
t19=t25*t99;
t99=t209+t19;
t19=t43*t101;
t101=t19+t99;
t19=t1*t101;
t99=t25*t168;
t139=t1*t64;
t64=t139+t99;
t99=t43*t165;
t139=t99+t64;
t64=t4*t139;
t99=t64+t19;
t19=t25*t165;
t64=t1*t66;
t66=t64+t19;
t19=t43*t155;
t64=t19+t66;
int_v_list230[35]=t64;
t19=t242*t64;
t66=t19+t99;
int_v_list330[55]=t66;
t19=t25*t191;
t99=t102+t19;
t19=t43*t184;
t102=t19+t99;
t19=t4*t102;
t99=t25*t184;
t149=t49+t99;
t49=t43*t185;
t99=t49+t149;
int_v_list230[34]=t99;
t49=t242*t99;
t149=t49+t19;
int_v_list330[54]=t149;
t19=t25*t127;
t49=t43*t129;
t127=t49+t19;
t19=t24*t127;
t49=t25*t204;
t129=t43*t197;
t155=t129+t49;
t49=t4*t155;
t129=t49+t19;
t19=t25*t197;
t49=t43*t200;
t165=t49+t19;
int_v_list230[33]=t165;
t19=t242*t165;
t49=t19+t129;
int_v_list330[53]=t49;
t19=t25*t162;
t129=t45+t19;
t19=t43*t163;
t45=t19+t129;
t19=t9*t45;
t45=t25*t221;
t129=t131+t45;
t45=t43*t211;
t131=t45+t129;
t45=t4*t131;
t129=t45+t19;
t45=t25*t211;
t162=t138+t45;
t45=t43*t214;
t138=t45+t162;
int_v_list230[32]=t138;
t45=t242*t138;
t162=t45+t129;
int_v_list330[52]=t162;
t45=t9*t89;
t89=t25*t179;
t129=t89+t45;
t45=t43*t181;
t89=t45+t129;
t45=t1*t89;
t129=t25*t234;
t163=t255+t129;
t129=t43*t226;
t168=t129+t163;
t129=t4*t168;
t163=t129+t45;
t45=t25*t226;
t129=t256+t45;
t45=t43*t228;
t180=t45+t129;
int_v_list230[31]=t180;
t45=t242*t180;
t129=t45+t163;
int_v_list330[51]=t129;
t45=t24*t179;
t163=t25*t86;
t86=t163+t45;
t45=t43*t239;
t163=t45+t86;
t45=t4*t163;
t86=t24*t181;
t179=t25*t239;
t181=t179+t86;
t86=t43*t229;
t179=t86+t181;
int_v_list230[30]=t179;
t86=t242*t179;
t181=t86+t45;
int_v_list330[50]=t181;
t45=t25*t263;
t86=t160+t45;
t45=t43*t18;
t18=t45+t86;
int_v_list330[49]=t18;
t45=t28+t152;
t28=t25*t42;
t42=t28+t45;
t28=t43*t72;
t45=t28+t42;
int_v_list330[48]=t45;
t28=t189+t23;
t23=t194+t28;
t28=t25*t81;
t42=t28+t23;
t23=t43*t107;
t28=t23+t42;
int_v_list330[47]=t28;
t23=t11+t223;
t11=t25*t174;
t42=t11+t23;
t11=t43*t134;
t23=t11+t42;
int_v_list330[46]=t23;
t11=t1*t114;
t42=t231+t11;
t11=t67+t42;
t42=t25*t139;
t67=t42+t11;
t11=t43*t64;
t42=t11+t67;
int_v_list330[45]=t42;
t11=t9*t101;
t64=t236+t11;
t11=t244+t64;
t64=t25*t102;
t67=t64+t11;
t11=t43*t99;
t64=t11+t67;
int_v_list330[44]=t64;
t11=t54+t251;
t54=t25*t155;
t67=t54+t11;
t11=t43*t165;
t54=t11+t67;
int_v_list330[43]=t54;
t11=t1*t127;
t67=t253+t11;
t11=t82+t67;
t67=t25*t131;
t72=t67+t11;
t11=t43*t138;
t67=t11+t72;
int_v_list330[42]=t67;
t11=t258+t19;
t19=t257+t11;
t11=t25*t168;
t72=t11+t19;
t11=t43*t180;
t19=t11+t72;
int_v_list330[41]=t19;
t11=t24*t89;
t72=t26+t11;
t11=t260+t72;
t26=t25*t163;
t72=t26+t11;
t11=t43*t179;
t26=t11+t72;
int_v_list330[40]=t26;
t11=t4*t34;
t72=t242*t35;
t81=t72+t11;
t11=t29*t81;
t72=t4*t35;
t82=t242*t37;
t86=t82+t72;
int_v_list130[19]=t86;
t72=t8*t86;
t82=t72+t11;
t11=t33+t36;
t33=t4*t5;
t36=t242*t34;
t72=t36+t33;
t33=t4*t72;
t36=t33+t11;
t33=t242*t81;
t72=t33+t36;
t33=t4*t72;
t36=t33+t82;
t33=t3+t41;
t3=t4*t81;
t41=t3+t33;
t3=t242*t86;
t72=t3+t41;
int_v_list230[29]=t72;
t3=t242*t72;
t41=t3+t36;
int_v_list330[39]=t41;
t3=t4*t75;
t36=t1*t17;
t72=t36+t3;
t3=t242*t71;
t81=t3+t72;
t3=t29*t81;
t72=t12+t15;
t12=t4*t27;
t15=t242*t17;
t82=t15+t12;
t12=t4*t82;
t15=t12+t72;
t12=t4*t17;
t86=t242*t21;
t89=t86+t12;
t12=t242*t89;
t86=t12+t15;
t12=t1*t86;
t15=t12+t3;
t3=t4*t71;
t12=t1*t21;
t86=t12+t3;
t3=t242*t73;
t99=t3+t86;
int_v_list130[18]=t99;
t3=t8*t99;
t86=t3+t15;
t3=t1*t82;
t15=t69+t3;
t3=t76+t15;
t15=t4*t80;
t82=t1*t27;
t101=t82+t15;
t15=t242*t75;
t102=t15+t101;
t15=t4*t102;
t101=t15+t3;
t3=t242*t81;
t15=t3+t101;
t3=t4*t15;
t15=t3+t86;
t3=t1*t89;
t86=t77+t3;
t3=t83+t86;
t86=t4*t81;
t81=t86+t3;
t3=t242*t99;
t86=t3+t81;
int_v_list230[28]=t86;
t3=t242*t86;
t81=t3+t15;
int_v_list330[38]=t81;
t3=t4*t109;
t15=t242*t106;
t86=t15+t3;
t3=t29*t86;
t15=t4*t106;
t89=t242*t40;
t99=t89+t15;
int_v_list130[17]=t99;
t15=t8*t99;
t89=t15+t3;
t3=t110+t104;
t15=t4*t113;
t101=t242*t109;
t102=t101+t15;
t15=t4*t102;
t101=t15+t3;
t3=t242*t86;
t15=t3+t101;
t3=t4*t15;
t15=t3+t89;
t3=t116+t105;
t89=t4*t86;
t86=t89+t3;
t3=t242*t99;
t89=t3+t86;
int_v_list230[27]=t89;
t3=t242*t89;
t86=t3+t15;
int_v_list330[37]=t86;
t3=t4*t7;
t15=t242*t10;
t89=t15+t3;
t3=t1*t89;
t15=t52+t3;
t3=t58+t15;
t15=t4*t63;
t89=t1*t7;
t99=t89+t15;
t15=t242*t57;
t101=t15+t99;
t15=t4*t101;
t99=t15+t3;
t3=t4*t57;
t15=t1*t10;
t102=t15+t3;
t3=t242*t60;
t107=t3+t102;
t3=t242*t107;
t102=t3+t99;
t3=t9*t102;
t99=t4*t133;
t102=t9*t57;
t114=t102+t99;
t99=t242*t136;
t102=t99+t114;
t99=t29*t102;
t114=t99+t3;
t3=t4*t136;
t99=t62+t3;
t3=t242*t141;
t62=t3+t99;
int_v_list130[16]=t62;
t3=t8*t62;
t99=t3+t114;
t3=t9*t101;
t101=t137+t3;
t3=t143+t101;
t101=t4*t148;
t114=t74+t101;
t74=t242*t133;
t101=t74+t114;
t74=t4*t101;
t101=t74+t3;
t3=t242*t102;
t74=t3+t101;
t3=t4*t74;
t74=t3+t99;
t3=t9*t107;
t99=t144+t3;
t3=t151+t99;
t99=t4*t102;
t101=t99+t3;
t3=t242*t62;
t62=t3+t101;
int_v_list230[26]=t62;
t3=t242*t62;
t62=t3+t74;
int_v_list330[36]=t62;
t3=t93+t87;
t74=t4*t98;
t99=t242*t92;
t101=t99+t74;
t74=t4*t101;
t99=t74+t3;
t3=t4*t92;
t74=t242*t95;
t102=t74+t3;
t3=t242*t102;
t74=t3+t99;
t3=t1*t74;
t74=t1*t92;
t99=t4*t169;
t107=t99+t74;
t74=t242*t167;
t99=t74+t107;
t74=t29*t99;
t107=t74+t3;
t3=t1*t95;
t74=t4*t167;
t114=t74+t3;
t3=t242*t159;
t74=t3+t114;
int_v_list130[15]=t74;
t3=t8*t74;
t114=t3+t107;
t3=t1*t101;
t101=t164+t3;
t3=t22+t101;
t101=t1*t98;
t107=t4*t172;
t127=t107+t101;
t101=t242*t169;
t107=t101+t127;
t101=t4*t107;
t107=t101+t3;
t3=t242*t99;
t101=t3+t107;
t3=t4*t101;
t101=t3+t114;
t3=t1*t102;
t102=t166+t3;
t3=t48+t102;
t102=t4*t99;
t99=t102+t3;
t3=t242*t74;
t74=t3+t99;
int_v_list230[25]=t74;
t3=t242*t74;
t74=t3+t101;
int_v_list330[35]=t74;
t3=t4*t182;
t99=t242*t135;
t101=t99+t3;
t3=t29*t101;
t99=t4*t135;
t102=t242*t38;
t107=t102+t99;
int_v_list130[14]=t107;
t99=t8*t107;
t102=t99+t3;
t3=t188+t183;
t99=t4*t190;
t114=t242*t182;
t127=t114+t99;
t99=t4*t127;
t114=t99+t3;
t3=t242*t101;
t99=t3+t114;
t3=t4*t99;
t99=t3+t102;
t3=t193+t186;
t102=t4*t101;
t101=t102+t3;
t3=t242*t107;
t102=t3+t101;
int_v_list230[24]=t102;
t3=t242*t102;
t101=t3+t99;
int_v_list330[34]=t101;
t3=t4*t53;
t99=t2+t3;
t3=t242*t55;
t102=t3+t99;
t3=t9*t102;
t99=t112+t3;
t3=t115+t99;
t99=t9*t53;
t102=t4*t126;
t107=t102+t99;
t99=t242*t119;
t102=t99+t107;
t99=t4*t102;
t107=t99+t3;
t3=t9*t55;
t99=t4*t119;
t112=t99+t3;
t3=t242*t121;
t99=t3+t112;
t3=t242*t99;
t112=t3+t107;
t3=t24*t112;
t107=t24*t119;
t112=t4*t196;
t114=t112+t107;
t107=t242*t198;
t112=t107+t114;
t107=t29*t112;
t114=t107+t3;
t3=t24*t121;
t107=t4*t198;
t115=t107+t3;
t3=t242*t199;
t107=t3+t115;
int_v_list130[13]=t107;
t3=t8*t107;
t115=t3+t114;
t3=t24*t102;
t102=t122+t3;
t3=t147+t102;
t102=t24*t126;
t114=t4*t203;
t122=t114+t102;
t102=t242*t196;
t114=t102+t122;
t102=t4*t114;
t114=t102+t3;
t3=t242*t112;
t102=t3+t114;
t3=t4*t102;
t102=t3+t115;
t3=t24*t99;
t99=t125+t3;
t3=t192+t99;
t99=t4*t112;
t112=t99+t3;
t3=t242*t107;
t99=t3+t112;
int_v_list230[23]=t99;
t3=t242*t99;
t99=t3+t102;
int_v_list330[33]=t99;
t3=t4*t88;
t102=t242*t90;
t107=t102+t3;
t3=t1*t107;
t102=t146+t3;
t3=t150+t102;
t102=t4*t161;
t107=t91+t102;
t91=t242*t154;
t102=t91+t107;
t91=t4*t102;
t107=t91+t3;
t3=t4*t154;
t91=t94+t3;
t3=t242*t156;
t94=t3+t91;
t3=t242*t94;
t91=t3+t107;
t3=t9*t91;
t91=t9*t154;
t107=t4*t210;
t112=t107+t91;
t91=t242*t212;
t107=t91+t112;
t91=t29*t107;
t112=t91+t3;
t3=t9*t156;
t91=t4*t212;
t114=t91+t3;
t91=t242*t215;
t115=t91+t114;
int_v_list130[12]=t115;
t91=t8*t115;
t114=t91+t112;
t91=t9*t102;
t102=t202+t91;
t91=t207+t102;
t102=t9*t161;
t112=t4*t219;
t122=t112+t102;
t112=t242*t210;
t125=t112+t122;
t112=t4*t125;
t122=t112+t91;
t91=t242*t107;
t112=t91+t122;
t91=t4*t112;
t112=t91+t114;
t91=t9*t94;
t94=t13+t91;
t91=t213+t94;
t94=t4*t107;
t107=t94+t91;
t91=t242*t115;
t94=t91+t107;
int_v_list230[22]=t94;
t91=t242*t94;
t94=t91+t112;
int_v_list330[32]=t94;
t91=t4*t177;
t107=t242*t171;
t112=t107+t91;
t91=t4*t112;
t107=t176+t91;
t91=t4*t171;
t114=t242*t173;
t115=t114+t91;
t91=t242*t115;
t114=t91+t107;
t91=t1*t114;
t107=t4*t225;
t114=t178+t107;
t107=t242*t227;
t122=t107+t114;
t107=t29*t122;
t114=t107+t91;
t91=t4*t227;
t107=t132+t91;
t91=t242*t230;
t125=t91+t107;
int_v_list130[11]=t125;
t91=t8*t125;
t107=t91+t114;
t91=t1*t112;
t112=t39+t91;
t91=t218+t112;
t112=t4*t233;
t114=t187+t112;
t112=t242*t225;
t127=t112+t114;
t112=t4*t127;
t114=t112+t91;
t91=t242*t122;
t112=t91+t114;
t91=t4*t112;
t112=t91+t107;
t91=t1*t115;
t107=t47+t91;
t91=t222+t107;
t107=t4*t122;
t114=t107+t91;
t91=t242*t125;
t107=t91+t114;
int_v_list230[21]=t107;
t91=t242*t107;
t107=t91+t112;
int_v_list330[31]=t107;
t91=t4*t238;
t112=t242*t240;
t114=t112+t91;
t91=t29*t114;
t112=t4*t240;
t115=t242*t216;
t122=t115+t112;
int_v_list130[10]=t122;
t112=t8*t122;
t115=t112+t91;
t91=t4*t32;
t112=t242*t238;
t125=t112+t91;
t91=t4*t125;
t112=t241+t91;
t91=t242*t114;
t125=t91+t112;
t91=t4*t125;
t112=t91+t115;
t91=t4*t114;
t114=t235+t91;
t91=t242*t122;
t115=t91+t114;
int_v_list230[20]=t115;
t91=t242*t115;
t114=t91+t112;
int_v_list330[30]=t114;
t91=t25*t34;
t112=t43*t35;
t115=t112+t91;
t91=t14*t115;
t112=t25*t35;
t35=t43*t37;
t37=t35+t112;
int_v_list130[9]=t37;
t35=int_v_oo2zeta12*t37;
t112=t35+t91;
t35=t25*t5;
t5=t43*t34;
t34=t5+t35;
t5=t4*t34;
t35=t242*t115;
t91=t35+t5;
t5=t4*t91;
t35=t5+t112;
t5=t4*t115;
t91=t242*t37;
t112=t91+t5;
int_v_list230[19]=t112;
t5=t242*t112;
t91=t5+t35;
int_v_list330[29]=t91;
t5=t25*t75;
t35=t43*t71;
t112=t35+t5;
t5=t14*t112;
t35=t25*t27;
t27=t43*t17;
t122=t27+t35;
t27=t4*t122;
t35=t25*t17;
t17=t43*t21;
t21=t17+t35;
t17=t242*t21;
t35=t17+t27;
t17=t1*t35;
t27=t17+t5;
t5=t25*t71;
t17=t43*t73;
t35=t17+t5;
int_v_list130[8]=t35;
t5=int_v_oo2zeta12*t35;
t17=t5+t27;
t5=t25*t80;
t27=t43*t75;
t71=t27+t5;
t5=t4*t71;
t27=t1*t122;
t73=t27+t5;
t5=t242*t112;
t75=t5+t73;
t5=t4*t75;
t73=t5+t17;
t5=t4*t112;
t17=t1*t21;
t75=t17+t5;
t5=t242*t35;
t80=t5+t75;
int_v_list230[18]=t80;
t5=t242*t80;
t75=t5+t73;
int_v_list330[28]=t75;
t5=t25*t109;
t73=t36+t5;
t5=t43*t106;
t36=t5+t73;
t5=t14*t36;
t73=t25*t106;
t80=t12+t73;
t12=t43*t40;
t40=t12+t80;
int_v_list130[7]=t40;
t12=int_v_oo2zeta12*t40;
t73=t12+t5;
t5=t25*t113;
t12=t82+t5;
t5=t43*t109;
t80=t5+t12;
t5=t4*t80;
t12=t242*t36;
t82=t12+t5;
t5=t4*t82;
t12=t5+t73;
t5=t4*t36;
t73=t242*t40;
t82=t73+t5;
int_v_list230[17]=t82;
t5=t242*t82;
t73=t5+t12;
int_v_list330[27]=t73;
t5=t25*t63;
t12=t43*t57;
t82=t12+t5;
t5=t4*t82;
t12=t25*t7;
t7=t43*t10;
t10=t7+t12;
t7=t1*t10;
t10=t7+t5;
t5=t25*t57;
t12=t43*t60;
t57=t12+t5;
t5=t242*t57;
t12=t5+t10;
t5=t9*t12;
t10=t25*t133;
t12=t43*t136;
t106=t12+t10;
t10=t14*t106;
t12=t10+t5;
t5=t25*t136;
t10=t43*t141;
t109=t10+t5;
int_v_list130[6]=t109;
t5=int_v_oo2zeta12*t109;
t10=t5+t12;
t5=t9*t82;
t12=t25*t148;
t113=t43*t133;
t125=t113+t12;
t12=t4*t125;
t113=t12+t5;
t5=t242*t106;
t12=t5+t113;
t5=t4*t12;
t12=t5+t10;
t5=t9*t57;
t10=t4*t106;
t113=t10+t5;
t5=t242*t109;
t10=t5+t113;
int_v_list230[16]=t10;
t5=t242*t10;
t10=t5+t12;
int_v_list330[26]=t10;
t5=t25*t98;
t12=t89+t5;
t5=t43*t92;
t89=t5+t12;
t5=t4*t89;
t12=t25*t92;
t98=t15+t12;
t12=t43*t95;
t15=t12+t98;
t12=t242*t15;
t95=t12+t5;
t5=t1*t95;
t12=t44*t89;
t95=t51*t15;
t98=t95+t12;
t12=t14*t98;
t95=t12+t5;
t5=t25*t167;
t12=t1*t60;
t60=t12+t5;
t5=t43*t159;
t12=t5+t60;
int_v_list130[5]=t12;
t5=int_v_oo2zeta12*t12;
t60=t5+t95;
t5=t1*t89;
t95=t25*t172;
t113=t1*t63;
t63=t113+t95;
t95=t43*t169;
t113=t95+t63;
t63=t4*t113;
t95=t63+t5;
t5=t242*t98;
t63=t5+t95;
t5=t4*t63;
t63=t5+t60;
t5=t1*t15;
t60=t4*t98;
t95=t60+t5;
t5=t242*t12;
t60=t5+t95;
int_v_list230[15]=t60;
t5=t242*t60;
t60=t5+t63;
int_v_list330[25]=t60;
t5=t25*t182;
t63=t9*t92;
t92=t63+t5;
t5=t43*t135;
t63=t5+t92;
t5=t14*t63;
t92=t25*t135;
t95=t97+t92;
t92=t43*t38;
t38=t92+t95;
int_v_list130[4]=t38;
t92=int_v_oo2zeta12*t38;
t95=t92+t5;
t5=t25*t190;
t92=t108+t5;
t5=t43*t182;
t97=t5+t92;
t5=t4*t97;
t92=t242*t63;
t108=t92+t5;
t5=t4*t108;
t92=t5+t95;
t5=t4*t63;
t95=t242*t38;
t108=t95+t5;
int_v_list230[14]=t108;
t5=t242*t108;
t95=t5+t92;
int_v_list330[24]=t95;
t5=t25*t53;
t53=t43*t55;
t55=t53+t5;
t5=t9*t55;
t53=t25*t126;
t92=t43*t119;
t108=t92+t53;
t53=t4*t108;
t92=t53+t5;
t5=t25*t119;
t53=t43*t121;
t119=t53+t5;
t5=t242*t119;
t53=t5+t92;
t5=t24*t53;
t53=t25*t196;
t92=t43*t198;
t121=t92+t53;
t53=t14*t121;
t92=t53+t5;
t5=t25*t198;
t53=t43*t199;
t126=t53+t5;
int_v_list130[3]=t126;
t5=int_v_oo2zeta12*t126;
t53=t5+t92;
t5=t24*t108;
t92=t25*t203;
t127=t43*t196;
t131=t127+t92;
t92=t4*t131;
t127=t92+t5;
t5=t242*t121;
t92=t5+t127;
t5=t4*t92;
t92=t5+t53;
t5=t24*t119;
t53=t4*t121;
t127=t53+t5;
t5=t242*t126;
t53=t5+t127;
int_v_list230[13]=t53;
t5=t242*t53;
t53=t5+t92;
int_v_list330[23]=t53;
t5=t25*t88;
t92=t2+t5;
t2=t43*t90;
t5=t2+t92;
t2=t1*t5;
t92=t25*t161;
t127=t56+t92;
t56=t43*t154;
t92=t56+t127;
t56=t4*t92;
t127=t56+t2;
t2=t25*t154;
t56=t59+t2;
t2=t43*t156;
t59=t2+t56;
t2=t242*t59;
t56=t2+t127;
t2=t9*t56;
t56=t25*t210;
t127=t124+t56;
t56=t43*t212;
t124=t56+t127;
t56=t14*t124;
t127=t56+t2;
t2=t25*t212;
t56=t130+t2;
t2=t43*t215;
t130=t2+t56;
int_v_list130[2]=t130;
t2=int_v_oo2zeta12*t130;
t56=t2+t127;
t2=t9*t92;
t127=t25*t219;
t132=t142+t127;
t127=t43*t210;
t133=t127+t132;
t127=t4*t133;
t132=t127+t2;
t127=t242*t124;
t134=t127+t132;
t127=t4*t134;
t132=t127+t56;
t56=t9*t59;
t127=t4*t124;
t134=t127+t56;
t127=t242*t130;
t135=t127+t134;
int_v_list230[12]=t135;
t127=t242*t135;
t134=t127+t132;
int_v_list330[22]=t134;
t127=t9*t88;
t88=t25*t177;
t132=t88+t127;
t88=t43*t171;
t127=t88+t132;
t88=t4*t127;
t132=t9*t90;
t90=t25*t171;
t135=t90+t132;
t90=t43*t173;
t132=t90+t135;
t90=t242*t132;
t135=t90+t88;
t88=t1*t135;
t90=t44*t127;
t44=t51*t132;
t51=t44+t90;
t44=t14*t51;
t90=t44+t88;
t44=t25*t227;
t88=t3+t44;
t3=t43*t230;
t44=t3+t88;
int_v_list130[1]=t44;
t3=int_v_oo2zeta12*t44;
t88=t3+t90;
t3=t1*t127;
t90=t25*t233;
t135=t102+t90;
t90=t43*t225;
t102=t90+t135;
t90=t4*t102;
t135=t90+t3;
t3=t242*t51;
t90=t3+t135;
t3=t4*t90;
t90=t3+t88;
t3=t1*t132;
t88=t4*t51;
t135=t88+t3;
t3=t242*t44;
t88=t3+t135;
int_v_list230[11]=t88;
t3=t242*t88;
t88=t3+t90;
int_v_list330[21]=t88;
t3=t24*t171;
t90=t25*t238;
t135=t90+t3;
t3=t43*t240;
t90=t3+t135;
t3=t14*t90;
t14=t24*t173;
t135=t25*t240;
t136=t135+t14;
t14=t43*t216;
t135=t14+t136;
int_v_list130[0]=t135;
t14=int_v_oo2zeta12*t135;
t136=t14+t3;
t3=t24*t177;
t14=t25*t32;
t32=t14+t3;
t3=t43*t238;
t14=t3+t32;
t3=t4*t14;
t32=t242*t90;
t138=t32+t3;
t3=t4*t138;
t32=t3+t136;
t3=t4*t90;
t136=t242*t135;
t138=t136+t3;
int_v_list230[10]=t138;
t3=t242*t138;
t136=t3+t32;
int_v_list330[20]=t136;
t3=t25*t34;
t32=t11+t3;
t3=t43*t115;
t11=t3+t32;
t3=t4*t11;
t32=t25*t115;
t34=t33+t32;
t32=t43*t37;
t33=t32+t34;
int_v_list230[9]=t33;
t32=t242*t33;
t34=t32+t3;
int_v_list330[19]=t34;
t3=t76+t69;
t32=t25*t71;
t69=t32+t3;
t3=t43*t112;
t32=t3+t69;
t3=t4*t32;
t69=t25*t122;
t71=t72+t69;
t69=t43*t21;
t21=t69+t71;
t69=t1*t21;
t21=t69+t3;
t3=t83+t77;
t71=t25*t112;
t72=t71+t3;
t3=t43*t35;
t71=t3+t72;
int_v_list230[8]=t71;
t3=t242*t71;
t72=t3+t21;
int_v_list330[18]=t72;
t3=t104+t27;
t21=t110+t3;
t3=t25*t80;
t27=t3+t21;
t3=t43*t36;
t21=t3+t27;
t3=t4*t21;
t27=t105+t17;
t17=t116+t27;
t27=t25*t36;
t76=t27+t17;
t17=t43*t40;
t27=t17+t76;
int_v_list230[7]=t27;
t17=t242*t27;
t76=t17+t3;
int_v_list330[17]=t76;
t3=t58+t52;
t17=t25*t82;
t52=t17+t3;
t3=t43*t57;
t17=t3+t52;
t3=t9*t17;
t52=t143+t137;
t58=t25*t125;
t77=t58+t52;
t52=t43*t106;
t58=t52+t77;
t52=t4*t58;
t77=t52+t3;
t3=t151+t144;
t52=t25*t106;
t80=t52+t3;
t3=t43*t109;
t52=t3+t80;
int_v_list230[6]=t52;
t3=t242*t52;
t80=t3+t77;
int_v_list330[16]=t80;
t3=t87+t7;
t7=t93+t3;
t3=t25*t89;
t77=t3+t7;
t3=t43*t15;
t7=t3+t77;
t3=t1*t7;
t77=t1*t82;
t82=t164+t77;
t77=t22+t82;
t22=t25*t113;
t82=t22+t77;
t22=t43*t98;
t77=t22+t82;
t22=t4*t77;
t82=t22+t3;
t3=t1*t57;
t22=t166+t3;
t3=t48+t22;
t22=t25*t98;
t48=t22+t3;
t3=t43*t12;
t22=t3+t48;
int_v_list230[5]=t22;
t3=t242*t22;
t48=t3+t82;
int_v_list330[15]=t48;
t3=t9*t89;
t57=t183+t3;
t3=t188+t57;
t57=t25*t97;
t82=t57+t3;
t3=t43*t63;
t57=t3+t82;
t3=t4*t57;
t82=t9*t15;
t15=t186+t82;
t82=t193+t15;
t15=t25*t63;
t83=t15+t82;
t15=t43*t38;
t82=t15+t83;
int_v_list230[4]=t82;
t15=t242*t82;
t83=t15+t3;
int_v_list330[14]=t83;
t3=t25*t108;
t15=t120+t3;
t3=t43*t119;
t87=t3+t15;
t3=t24*t87;
t15=t25*t131;
t89=t201+t15;
t15=t43*t121;
t93=t15+t89;
t15=t4*t93;
t89=t15+t3;
t3=t25*t121;
t15=t206+t3;
t3=t43*t126;
t97=t3+t15;
int_v_list230[3]=t97;
t3=t242*t97;
t15=t3+t89;
int_v_list330[13]=t15;
t3=t1*t55;
t55=t146+t3;
t3=t150+t55;
t55=t25*t92;
t89=t55+t3;
t3=t43*t59;
t55=t3+t89;
t3=t9*t55;
t55=t1*t108;
t59=t202+t55;
t55=t207+t59;
t59=t25*t133;
t89=t59+t55;
t55=t43*t124;
t59=t55+t89;
t55=t4*t59;
t89=t55+t3;
t55=t1*t119;
t92=t13+t55;
t13=t213+t92;
t55=t25*t124;
t92=t55+t13;
t13=t43*t130;
t55=t13+t92;
int_v_list230[2]=t55;
t13=t242*t55;
t92=t13+t89;
int_v_list330[12]=t92;
t13=t9*t5;
t5=t16+t13;
t13=t20+t5;
t5=t25*t127;
t16=t5+t13;
t5=t43*t132;
t13=t5+t16;
t5=t1*t13;
t16=t39+t2;
t2=t218+t16;
t16=t25*t102;
t20=t16+t2;
t2=t43*t51;
t16=t2+t20;
t2=t4*t16;
t20=t2+t5;
t2=t47+t56;
t5=t222+t2;
t2=t25*t51;
t39=t2+t5;
t2=t43*t44;
t5=t2+t39;
int_v_list230[1]=t5;
t2=t242*t5;
t39=t2+t20;
int_v_list330[11]=t39;
t2=t24*t127;
t20=t157+t2;
t2=t220+t20;
t20=t25*t14;
t14=t20+t2;
t2=t43*t90;
t20=t2+t14;
t2=t4*t20;
t4=t24*t132;
t14=t30+t4;
t4=t232+t14;
t14=t25*t90;
t30=t14+t4;
t4=t43*t135;
t14=t4+t30;
int_v_list230[0]=t14;
t4=t242*t14;
t30=t4+t2;
int_v_list330[10]=t30;
t2=t29*t115;
t4=t8*t37;
t37=t4+t2;
t2=t25*t11;
t4=t2+t37;
t2=t43*t33;
t11=t2+t4;
int_v_list330[9]=t11;
t2=t29*t112;
t4=t8*t35;
t33=t4+t2;
t2=t25*t32;
t4=t2+t33;
t2=t43*t71;
t32=t2+t4;
int_v_list330[8]=t32;
t2=t29*t36;
t4=t69+t2;
t2=t8*t40;
t33=t2+t4;
t2=t25*t21;
t4=t2+t33;
t2=t43*t27;
t21=t2+t4;
int_v_list330[7]=t21;
t2=t29*t106;
t4=t8*t109;
t27=t4+t2;
t2=t25*t58;
t4=t2+t27;
t2=t43*t52;
t27=t2+t4;
int_v_list330[6]=t27;
t2=t29*t98;
t4=t1*t17;
t17=t4+t2;
t2=t8*t12;
t4=t2+t17;
t2=t25*t77;
t12=t2+t4;
t2=t43*t22;
t4=t2+t12;
int_v_list330[5]=t4;
t2=t9*t7;
t7=t29*t63;
t9=t7+t2;
t2=t8*t38;
t7=t2+t9;
t2=t25*t57;
t9=t2+t7;
t2=t43*t82;
t7=t2+t9;
int_v_list330[4]=t7;
t2=t29*t121;
t9=t8*t126;
t12=t9+t2;
t2=t25*t93;
t9=t2+t12;
t2=t43*t97;
t12=t2+t9;
int_v_list330[3]=t12;
t2=t29*t124;
t9=t1*t87;
t1=t9+t2;
t2=t8*t130;
t9=t2+t1;
t1=t25*t59;
t2=t1+t9;
t1=t43*t55;
t9=t1+t2;
int_v_list330[2]=t9;
t1=t29*t51;
t2=t3+t1;
t1=t8*t44;
t3=t1+t2;
t1=t25*t16;
t2=t1+t3;
t1=t43*t5;
t3=t1+t2;
int_v_list330[1]=t3;
t1=t24*t13;
t2=t29*t90;
t5=t2+t1;
t1=t8*t135;
t2=t1+t5;
t1=t25*t20;
t5=t1+t2;
t1=t43*t14;
t2=t1+t5;
int_v_list330[0]=t2;
return 1;}
�����mpqc-2.3.1/src/lib/chemistry/qc/oint3/i0333AB.cc����������������������������������������������������0000644�0013352�0000144�00000077454�07713556646�020354� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i0333eAB(){
/* the cost is 1609 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
double t125;
double t126;
double t127;
double t128;
double t129;
double t130;
double t131;
double t132;
double t133;
double t134;
double t135;
double t136;
double t137;
double t138;
double t139;
double t140;
double t141;
double t142;
double t143;
double t144;
double t145;
double t146;
double t147;
double t148;
double t149;
double t150;
double t151;
double t152;
double t153;
double t154;
double t155;
double t156;
double t157;
double t158;
double t159;
double t160;
double t161;
double t162;
double t163;
double t164;
double t165;
double t166;
double t167;
double t168;
double t169;
double t170;
double t171;
double t172;
double t173;
double t174;
double t175;
double t176;
double t177;
double t178;
double t179;
double t180;
double t181;
double t182;
double t183;
double t184;
double t185;
double t186;
double t187;
double t188;
double t189;
double t190;
double t191;
double t192;
double t193;
double t194;
double t195;
double t196;
double t197;
double t198;
double t199;
double t200;
double t201;
double t202;
double t203;
double t204;
double t205;
double t206;
double t207;
double t208;
double t209;
double t210;
double t211;
double t212;
double t213;
double t214;
double t215;
double t216;
double t217;
double t218;
double t219;
double t220;
double t221;
double t222;
double t223;
double t224;
t1=0.5*int_v_ooze;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=int_v_W0-int_v_p340;
double*restrictxx int_v_list004=int_v_list00[4];
t4=t3*int_v_list004[0];
t5=int_v_p340-int_v_r30;
t6=t5*int_v_list003[0];
t7=t6+t4;
t4=int_v_W0-int_v_p120;
t6=t4*t7;
t8=t6+t2;
t6=2*int_v_ooze;
t9=t6*0.5;
t10=t9*t8;
t11=int_v_zeta12*int_v_ooze;
t12=int_v_oo2zeta34*t11;
t11=(-1)*t12;
t12=t11*int_v_list003[0];
double*restrictxx int_v_list002=int_v_list00[2];
t13=int_v_oo2zeta34*int_v_list002[0];
t14=t13+t12;
t12=t3*t7;
t13=t12+t14;
t12=t3*int_v_list003[0];
t15=t5*int_v_list002[0];
t16=t15+t12;
t12=t5*t16;
t15=t12+t13;
t12=int_v_zeta34*int_v_ooze;
t13=int_v_oo2zeta12*t12;
t12=(-1)*t13;
t13=t12*t15;
t17=t13+t10;
t10=t11*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t18=int_v_oo2zeta34*int_v_list001[0];
t19=t18+t10;
t10=t3*t16;
t18=t10+t19;
t10=t3*int_v_list002[0];
t20=t5*int_v_list001[0];
t21=t20+t10;
t10=t5*t21;
t20=t10+t18;
t10=int_v_oo2zeta12*t20;
t18=t10+t17;
t17=t9*t7;
t22=t11*int_v_list004[0];
t23=int_v_oo2zeta34*int_v_list003[0];
t24=t23+t22;
double*restrictxx int_v_list005=int_v_list00[5];
t22=t3*int_v_list005[0];
t23=t5*int_v_list004[0];
t25=t23+t22;
t22=t3*t25;
t23=t22+t24;
t22=t5*t7;
t26=t22+t23;
t22=t4*t26;
t23=t22+t17;
t17=t4*t23;
t22=t17+t18;
t17=int_v_ooze*3;
t18=0.5*t17;
t17=t18*t22;
t27=t18*t15;
t28=int_v_zeta12*t6;
t29=int_v_oo2zeta34*t28;
t28=t29*(-1);
t29=t28*t7;
t30=int_v_oo2zeta34*2;
t31=t30*t16;
t32=t31+t29;
t29=t3*t26;
t31=t29+t32;
t29=t5*t15;
t32=t29+t31;
t29=t4*t32;
t31=t29+t27;
t27=int_v_zeta34*t6;
t6=int_v_oo2zeta12*t27;
t27=(-1)*t6;
t6=t27*t31;
t29=t6+t17;
t6=t18*t20;
t17=t28*t16;
t33=t30*t21;
t34=t33+t17;
t17=t3*t15;
t33=t17+t34;
t17=t5*t20;
t34=t17+t33;
t17=t4*t34;
t33=t17+t6;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list13=int_v_list1[3];
double*restrictxx int_v_list130=int_v_list13[0];
int_v_list130[29]=t33;
t6=int_v_oo2zeta12*2;
t17=t6*t33;
t35=t17+t29;
t17=t18*t23;
t29=t12*t32;
t36=t29+t17;
t17=int_v_oo2zeta12*t34;
t37=t17+t36;
t36=t18*t26;
t38=t28*t25;
t39=t30*t7;
t40=t39+t38;
t38=t11*int_v_list005[0];
t39=int_v_oo2zeta34*int_v_list004[0];
t41=t39+t38;
double*restrictxx int_v_list006=int_v_list00[6];
t38=t3*int_v_list006[0];
t39=t5*int_v_list005[0];
t42=t39+t38;
t38=t3*t42;
t39=t38+t41;
t38=t5*t25;
t43=t38+t39;
t38=t3*t43;
t39=t38+t40;
t38=t5*t26;
t40=t38+t39;
t38=t4*t40;
t39=t38+t36;
t36=t4*t39;
t38=t36+t37;
t36=t4*t38;
t37=t36+t35;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list33=int_v_list3[3];
double*restrictxx int_v_list330=int_v_list33[0];
int_v_list330[99]=t37;
t35=int_v_W2-int_v_p342;
t36=t35*int_v_list004[0];
t44=int_v_p342-int_v_r32;
t45=t44*int_v_list003[0];
t46=t45+t36;
t36=t4*t46;
t45=t1*t36;
t47=t35*t7;
t48=t44*t16;
t49=t48+t47;
t47=t12*t49;
t48=t47+t45;
t50=t35*t16;
t51=t44*t21;
t52=t51+t50;
t50=int_v_oo2zeta12*t52;
t51=t50+t48;
t48=t1*t46;
t53=t35*t25;
t54=t44*t7;
t55=t54+t53;
t53=t4*t55;
t54=t53+t48;
t53=t4*t54;
t56=t53+t51;
t51=t9*t56;
t53=t9*t49;
t57=t35*t26;
t58=t44*t15;
t59=t58+t57;
t57=t4*t59;
t58=t57+t53;
t57=t27*t58;
t60=t57+t51;
t57=t9*t52;
t61=t35*t15;
t62=t44*t20;
t63=t62+t61;
t61=t4*t63;
t62=t61+t57;
int_v_list130[28]=t62;
t61=t6*t62;
t64=t61+t60;
t60=t9*t54;
t61=t12*t59;
t65=t61+t60;
t66=int_v_oo2zeta12*t63;
t67=t66+t65;
t65=t9*t55;
t68=t35*t43;
t69=t44*t26;
t70=t69+t68;
t68=t4*t70;
t69=t68+t65;
t68=t4*t69;
t71=t68+t67;
t67=t4*t71;
t68=t67+t64;
int_v_list330[98]=t68;
t64=int_v_W1-int_v_p341;
t67=t64*int_v_list004[0];
t72=int_v_p341-int_v_r31;
t73=t72*int_v_list003[0];
t74=t73+t67;
t67=t4*t74;
t73=t1*t67;
t75=t64*t7;
t76=t72*t16;
t77=t76+t75;
t75=t12*t77;
t76=t75+t73;
t78=t64*t16;
t79=t72*t21;
t80=t79+t78;
t78=int_v_oo2zeta12*t80;
t79=t78+t76;
t76=t1*t74;
t81=t64*t25;
t82=t72*t7;
t83=t82+t81;
t81=t4*t83;
t82=t81+t76;
t81=t4*t82;
t84=t81+t79;
t79=t9*t84;
t81=t9*t77;
t85=t64*t26;
t86=t72*t15;
t87=t86+t85;
t85=t4*t87;
t86=t85+t81;
t85=t27*t86;
t88=t85+t79;
t85=t9*t80;
t89=t64*t15;
t90=t72*t20;
t91=t90+t89;
t89=t4*t91;
t90=t89+t85;
int_v_list130[27]=t90;
t89=t6*t90;
t92=t89+t88;
t88=t9*t82;
t89=t12*t87;
t93=t89+t88;
t94=int_v_oo2zeta12*t91;
t95=t94+t93;
t93=t9*t83;
t96=t64*t43;
t43=t72*t26;
t97=t43+t96;
t43=t4*t97;
t96=t43+t93;
t43=t4*t96;
t98=t43+t95;
t43=t4*t98;
t95=t43+t92;
int_v_list330[97]=t95;
t43=t35*t46;
t92=t14+t43;
t43=t35*int_v_list003[0];
t99=t44*int_v_list002[0];
t100=t99+t43;
t43=t44*t100;
t99=t43+t92;
t43=t12*t99;
t92=t35*t100;
t101=t19+t92;
t92=t35*int_v_list002[0];
t102=t44*int_v_list001[0];
t103=t102+t92;
t92=t44*t103;
t102=t92+t101;
t92=int_v_oo2zeta12*t102;
t101=t92+t43;
t104=t35*int_v_list005[0];
t105=t44*int_v_list004[0];
t106=t105+t104;
t104=t35*t106;
t105=t24+t104;
t104=t44*t46;
t107=t104+t105;
t104=t4*t107;
t105=t4*t104;
t108=t105+t101;
t105=t1*t108;
t109=t1*t99;
t110=t11*t7;
t111=int_v_oo2zeta34*t16;
t112=t111+t110;
t110=t35*t55;
t111=t110+t112;
t110=t44*t49;
t113=t110+t111;
t110=t4*t113;
t111=t110+t109;
t110=t27*t111;
t114=t110+t105;
t110=t1*t102;
t115=t11*t16;
t116=int_v_oo2zeta34*t21;
t117=t116+t115;
t115=t35*t49;
t116=t115+t117;
t115=t44*t52;
t118=t115+t116;
t115=t4*t118;
t116=t115+t110;
int_v_list130[26]=t116;
t115=t6*t116;
t119=t115+t114;
t114=t1*t104;
t115=t12*t113;
t120=t115+t114;
t121=int_v_oo2zeta12*t118;
t122=t121+t120;
t120=t1*t107;
t123=t11*t25;
t124=int_v_oo2zeta34*t7;
t125=t124+t123;
t123=t35*t42;
t124=t44*t25;
t126=t124+t123;
t123=t35*t126;
t124=t123+t125;
t123=t44*t55;
t126=t123+t124;
t123=t4*t126;
t124=t123+t120;
t123=t4*t124;
t127=t123+t122;
t122=t4*t127;
t123=t122+t119;
int_v_list330[96]=t123;
t119=t35*t74;
t122=t64*int_v_list003[0];
t128=t72*int_v_list002[0];
t129=t128+t122;
t122=t44*t129;
t128=t122+t119;
t119=t12*t128;
t122=t35*t129;
t130=t64*int_v_list002[0];
t131=t72*int_v_list001[0];
t132=t131+t130;
t130=t44*t132;
t131=t130+t122;
t122=int_v_oo2zeta12*t131;
t130=t122+t119;
t133=t64*int_v_list005[0];
t134=t72*int_v_list004[0];
t135=t134+t133;
t133=t35*t135;
t134=t44*t74;
t136=t134+t133;
t133=t4*t136;
t134=t4*t133;
t137=t134+t130;
t130=t1*t137;
t134=t1*t128;
t138=t35*t83;
t139=t44*t77;
t140=t139+t138;
t138=t4*t140;
t139=t138+t134;
t134=t27*t139;
t138=t134+t130;
t130=t1*t131;
t134=t35*t77;
t141=t44*t80;
t142=t141+t134;
t134=t4*t142;
t141=t134+t130;
int_v_list130[25]=t141;
t130=t6*t141;
t134=t130+t138;
t130=t1*t133;
t138=t12*t140;
t143=t138+t130;
t130=int_v_oo2zeta12*t142;
t144=t130+t143;
t143=t1*t136;
t145=t64*t42;
t42=t72*t25;
t25=t42+t145;
t42=t35*t25;
t145=t44*t83;
t146=t145+t42;
t42=t4*t146;
t145=t42+t143;
t42=t4*t145;
t143=t42+t144;
t42=t4*t143;
t144=t42+t134;
int_v_list330[95]=t144;
t42=t64*t74;
t134=t14+t42;
t14=t72*t129;
t42=t14+t134;
t14=t12*t42;
t134=t64*t129;
t147=t19+t134;
t19=t72*t132;
t134=t19+t147;
t19=int_v_oo2zeta12*t134;
t147=t19+t14;
t148=t64*t135;
t149=t24+t148;
t24=t72*t74;
t148=t24+t149;
t24=t4*t148;
t149=t4*t24;
t150=t149+t147;
t149=t1*t150;
t151=t1*t42;
t152=t64*t83;
t153=t112+t152;
t112=t72*t77;
t152=t112+t153;
t112=t4*t152;
t153=t112+t151;
t112=t27*t153;
t154=t112+t149;
t112=t1*t134;
t155=t64*t77;
t156=t117+t155;
t117=t72*t80;
t155=t117+t156;
t117=t4*t155;
t156=t117+t112;
int_v_list130[24]=t156;
t117=t6*t156;
t157=t117+t154;
t117=t1*t24;
t154=t12*t152;
t158=t154+t117;
t159=int_v_oo2zeta12*t155;
t160=t159+t158;
t158=t1*t148;
t161=t64*t25;
t25=t125+t161;
t125=t72*t83;
t161=t125+t25;
t25=t4*t161;
t125=t25+t158;
t25=t4*t125;
t162=t25+t160;
t25=t4*t162;
t160=t25+t157;
int_v_list330[94]=t160;
t25=t28*t46;
t157=t30*t100;
t163=t157+t25;
t25=t35*t107;
t157=t25+t163;
t25=t44*t99;
t163=t25+t157;
t25=t4*t163;
t157=t27*t25;
t164=t28*t100;
t165=t30*t103;
t166=t165+t164;
t164=t35*t99;
t165=t164+t166;
t164=t44*t102;
t166=t164+t165;
t164=t4*t166;
int_v_list130[23]=t164;
t165=t6*t164;
t167=t165+t157;
t157=t12*t163;
t165=int_v_oo2zeta12*t166;
t168=t165+t157;
t169=t28*t106;
t170=t30*t46;
t171=t170+t169;
t169=t35*int_v_list006[0];
t170=t44*int_v_list005[0];
t172=t170+t169;
t169=t35*t172;
t170=t41+t169;
t169=t44*t106;
t106=t169+t170;
t169=t35*t106;
t106=t169+t171;
t169=t44*t107;
t170=t169+t106;
t106=t4*t170;
t169=t4*t106;
t171=t169+t168;
t169=t4*t171;
t172=t169+t167;
int_v_list330[93]=t172;
t167=t11*t74;
t169=int_v_oo2zeta34*t129;
t173=t169+t167;
t167=t35*t136;
t169=t167+t173;
t167=t44*t128;
t173=t167+t169;
t167=t4*t173;
t169=t27*t167;
t174=t11*t129;
t175=int_v_oo2zeta34*t132;
t176=t175+t174;
t174=t35*t128;
t175=t174+t176;
t174=t44*t131;
t176=t174+t175;
t174=t4*t176;
int_v_list130[22]=t174;
t175=t6*t174;
t177=t175+t169;
t169=t12*t173;
t175=int_v_oo2zeta12*t176;
t178=t175+t169;
t179=t11*t135;
t180=int_v_oo2zeta34*t74;
t181=t180+t179;
t179=t64*int_v_list006[0];
t180=t72*int_v_list005[0];
t182=t180+t179;
t179=t35*t182;
t180=t44*t135;
t183=t180+t179;
t179=t35*t183;
t180=t179+t181;
t179=t44*t136;
t181=t179+t180;
t179=t4*t181;
t180=t4*t179;
t183=t180+t178;
t178=t4*t183;
t180=t178+t177;
int_v_list330[92]=t180;
t177=t35*t148;
t178=t44*t42;
t184=t178+t177;
t177=t4*t184;
t178=t27*t177;
t185=t35*t42;
t186=t44*t134;
t187=t186+t185;
t185=t4*t187;
int_v_list130[21]=t185;
t186=t6*t185;
t188=t186+t178;
t178=t12*t184;
t186=int_v_oo2zeta12*t187;
t189=t186+t178;
t190=t64*t182;
t182=t41+t190;
t41=t72*t135;
t190=t41+t182;
t41=t35*t190;
t182=t44*t148;
t191=t182+t41;
t41=t4*t191;
t182=t4*t41;
t192=t182+t189;
t182=t4*t192;
t189=t182+t188;
int_v_list330[91]=t189;
t182=t28*t74;
t188=t30*t129;
t193=t188+t182;
t182=t64*t148;
t188=t182+t193;
t182=t72*t42;
t193=t182+t188;
t182=t4*t193;
t188=t27*t182;
t194=t28*t129;
t195=t30*t132;
t196=t195+t194;
t194=t64*t42;
t195=t194+t196;
t194=t72*t134;
t196=t194+t195;
t194=t4*t196;
int_v_list130[20]=t194;
t195=t6*t194;
t197=t195+t188;
t188=t12*t193;
t195=int_v_oo2zeta12*t196;
t198=t195+t188;
t199=t28*t135;
t135=t30*t74;
t200=t135+t199;
t135=t64*t190;
t190=t135+t200;
t135=t72*t148;
t199=t135+t190;
t135=t4*t199;
t190=t4*t135;
t200=t190+t198;
t190=t4*t200;
t201=t190+t197;
int_v_list330[90]=t201;
t190=int_v_W2-int_v_p122;
t197=t190*t38;
int_v_list330[89]=t197;
t202=t1*t22;
t22=t190*t71;
t203=t22+t202;
int_v_list330[88]=t203;
t22=t190*t98;
int_v_list330[87]=t22;
t204=t190*t127;
t205=t51+t204;
int_v_list330[86]=t205;
t51=t1*t84;
t84=t190*t143;
t204=t84+t51;
int_v_list330[85]=t204;
t51=t190*t162;
int_v_list330[84]=t51;
t84=t18*t108;
t108=t190*t171;
t206=t108+t84;
int_v_list330[83]=t206;
t84=t9*t137;
t108=t190*t183;
t137=t108+t84;
int_v_list330[82]=t137;
t108=t190*t192;
t207=t149+t108;
int_v_list330[81]=t207;
t108=t190*t200;
int_v_list330[80]=t108;
t149=int_v_W1-int_v_p121;
t208=t38*t149;
int_v_list330[79]=t208;
t38=t149*t71;
int_v_list330[78]=t38;
t71=t149*t98;
t98=t202+t71;
int_v_list330[77]=t98;
t71=t149*t127;
int_v_list330[76]=t71;
t127=t149*t143;
t143=t1*t56;
t56=t143+t127;
int_v_list330[75]=t56;
t127=t149*t162;
t143=t79+t127;
int_v_list330[74]=t143;
t79=t149*t171;
int_v_list330[73]=t79;
t127=t149*t183;
t162=t105+t127;
int_v_list330[72]=t162;
t105=t149*t192;
t127=t84+t105;
int_v_list330[71]=t127;
t84=t18*t150;
t105=t149*t200;
t150=t105+t84;
int_v_list330[70]=t150;
t84=t12*t31;
t105=int_v_oo2zeta12*t33;
t33=t105+t84;
t84=t190*t39;
t105=t190*t84;
t84=t105+t33;
int_v_list330[69]=t84;
t105=t190*t23;
t171=t1*t105;
t105=t12*t58;
t183=t105+t171;
t171=int_v_oo2zeta12*t62;
t62=t171+t183;
t183=t1*t23;
t192=t190*t69;
t200=t192+t183;
t192=t190*t200;
t200=t192+t62;
int_v_list330[68]=t200;
t62=t12*t86;
t192=int_v_oo2zeta12*t90;
t90=t192+t62;
t202=t190*t96;
t209=t190*t202;
t202=t209+t90;
int_v_list330[67]=t202;
t90=t1*t8;
t8=t190*t54;
t209=t8+t90;
t8=t9*t209;
t209=t12*t111;
t210=t209+t8;
t8=int_v_oo2zeta12*t116;
t116=t8+t210;
t210=t190*t124;
t211=t60+t210;
t60=t190*t211;
t210=t60+t116;
int_v_list330[66]=t210;
t60=t190*t82;
t116=t1*t60;
t60=t12*t139;
t211=t60+t116;
t116=int_v_oo2zeta12*t141;
t141=t116+t211;
t211=t1*t82;
t212=t190*t145;
t213=t212+t211;
t211=t190*t213;
t212=t211+t141;
int_v_list330[65]=t212;
t141=t12*t153;
t211=int_v_oo2zeta12*t156;
t156=t211+t141;
t213=t190*t125;
t214=t190*t213;
t213=t214+t156;
int_v_list330[64]=t213;
t156=t9*t36;
t36=t190*t104;
t214=t36+t156;
t36=t18*t214;
t156=t12*t25;
t214=t156+t36;
t36=int_v_oo2zeta12*t164;
t164=t36+t214;
t214=t18*t104;
t215=t190*t106;
t216=t215+t214;
t214=t190*t216;
t215=t214+t164;
int_v_list330[63]=t215;
t164=t190*t133;
t214=t73+t164;
t73=t9*t214;
t164=t12*t167;
t214=t164+t73;
t73=int_v_oo2zeta12*t174;
t174=t73+t214;
t214=t9*t133;
t216=t190*t179;
t217=t216+t214;
t216=t190*t217;
t217=t216+t174;
int_v_list330[62]=t217;
t174=t190*t24;
t216=t1*t174;
t174=t12*t177;
t218=t174+t216;
t216=int_v_oo2zeta12*t185;
t185=t216+t218;
t218=t190*t41;
t219=t117+t218;
t117=t190*t219;
t218=t117+t185;
int_v_list330[61]=t218;
t117=t12*t182;
t185=int_v_oo2zeta12*t194;
t194=t185+t117;
t219=t190*t135;
t220=t190*t219;
t219=t220+t194;
int_v_list330[60]=t219;
t194=t149*t39;
t39=t190*t194;
int_v_list330[59]=t39;
t220=t149*t23;
t23=t1*t220;
t220=t149*t69;
t69=t190*t220;
t221=t69+t23;
int_v_list330[58]=t221;
t69=t149*t96;
t96=t183+t69;
t69=t190*t96;
int_v_list330[57]=t69;
t183=t149*t54;
t222=t9*t183;
t223=t149*t124;
t124=t190*t223;
t224=t124+t222;
int_v_list330[56]=t224;
t124=t149*t82;
t82=t90+t124;
t90=t1*t82;
t124=t149*t145;
t145=t1*t54;
t54=t145+t124;
t124=t190*t54;
t145=t124+t90;
int_v_list330[55]=t145;
t90=t149*t125;
t124=t88+t90;
t88=t190*t124;
int_v_list330[54]=t88;
t90=t149*t104;
t104=t18*t90;
t125=t149*t106;
t106=t190*t125;
t222=t106+t104;
int_v_list330[53]=t222;
t104=t149*t133;
t106=t45+t104;
t45=t9*t106;
t104=t149*t179;
t106=t114+t104;
t104=t190*t106;
t114=t104+t45;
int_v_list330[52]=t114;
t104=t9*t67;
t67=t149*t24;
t133=t67+t104;
t67=t1*t133;
t104=t149*t41;
t41=t214+t104;
t104=t190*t41;
t179=t104+t67;
int_v_list330[51]=t179;
t67=t18*t24;
t24=t149*t135;
t104=t24+t67;
t24=t190*t104;
int_v_list330[50]=t24;
t67=t149*t194;
t135=t33+t67;
int_v_list330[49]=t135;
t33=t171+t105;
t67=t149*t220;
t105=t67+t33;
int_v_list330[48]=t105;
t33=t62+t23;
t23=t192+t33;
t33=t149*t96;
t62=t33+t23;
int_v_list330[47]=t62;
t23=t8+t209;
t8=t149*t223;
t33=t8+t23;
int_v_list330[46]=t33;
t8=t1*t183;
t23=t60+t8;
t8=t116+t23;
t23=t149*t54;
t54=t23+t8;
int_v_list330[45]=t54;
t8=t9*t82;
t23=t141+t8;
t8=t211+t23;
t23=t149*t124;
t60=t23+t8;
int_v_list330[44]=t60;
t8=t36+t156;
t23=t149*t125;
t36=t23+t8;
int_v_list330[43]=t36;
t8=t1*t90;
t23=t164+t8;
t8=t73+t23;
t23=t149*t106;
t67=t23+t8;
int_v_list330[42]=t67;
t8=t174+t45;
t23=t216+t8;
t8=t149*t41;
t41=t8+t23;
int_v_list330[41]=t41;
t8=t18*t133;
t23=t117+t8;
t8=t185+t23;
t23=t149*t104;
t45=t23+t8;
int_v_list330[40]=t45;
t8=t190*t32;
t23=t27*t8;
t73=t190*t34;
int_v_list130[19]=t73;
t82=t6*t73;
t73=t82+t23;
t23=t17+t29;
t17=t190*t40;
t29=t190*t17;
t17=t29+t23;
t29=t190*t17;
t17=t29+t73;
int_v_list330[39]=t17;
t29=t190*t59;
t73=t1*t15;
t82=t73+t29;
t29=t27*t82;
t90=t10+t13;
t10=t190*t26;
t13=t190*t10;
t96=t13+t90;
t13=t1*t96;
t96=t13+t29;
t13=t190*t63;
t29=t1*t20;
t104=t29+t13;
int_v_list130[18]=t104;
t13=t6*t104;
t104=t13+t96;
t13=t1*t10;
t10=t61+t13;
t13=t66+t10;
t10=t190*t70;
t96=t1*t26;
t106=t96+t10;
t10=t190*t106;
t106=t10+t13;
t10=t190*t106;
t13=t10+t104;
int_v_list330[38]=t13;
t10=t190*t87;
t104=t27*t10;
t106=t190*t91;
int_v_list130[17]=t106;
t116=t6*t106;
t106=t116+t104;
t104=t94+t89;
t116=t190*t97;
t117=t190*t116;
t116=t117+t104;
t104=t190*t116;
t116=t104+t106;
int_v_list330[37]=t116;
t104=t190*t7;
t106=t1*t104;
t104=t47+t106;
t106=t50+t104;
t104=t190*t55;
t117=t1*t7;
t124=t117+t104;
t104=t190*t124;
t125=t104+t106;
t104=t9*t125;
t106=t190*t113;
t125=t53+t106;
t53=t27*t125;
t106=t53+t104;
t53=t190*t118;
t104=t57+t53;
int_v_list130[16]=t104;
t53=t6*t104;
t57=t53+t106;
t53=t9*t124;
t104=t115+t53;
t53=t121+t104;
t104=t190*t126;
t106=t65+t104;
t65=t190*t106;
t104=t65+t53;
t53=t190*t104;
t65=t53+t57;
int_v_list330[36]=t65;
t53=t78+t75;
t57=t190*t83;
t104=t190*t57;
t106=t104+t53;
t53=t1*t106;
t104=t1*t77;
t106=t190*t140;
t124=t106+t104;
t104=t27*t124;
t106=t104+t53;
t53=t1*t80;
t104=t190*t142;
t133=t104+t53;
int_v_list130[15]=t133;
t53=t6*t133;
t104=t53+t106;
t53=t1*t57;
t57=t138+t53;
t53=t130+t57;
t57=t1*t83;
t106=t190*t146;
t133=t106+t57;
t57=t190*t133;
t106=t57+t53;
t53=t190*t106;
t57=t53+t104;
int_v_list330[35]=t57;
t53=t190*t152;
t104=t27*t53;
t106=t190*t155;
int_v_list130[14]=t106;
t133=t6*t106;
t106=t133+t104;
t104=t159+t154;
t133=t190*t161;
t141=t190*t133;
t133=t141+t104;
t104=t190*t133;
t133=t104+t106;
int_v_list330[34]=t133;
t104=t190*t46;
t106=t2+t104;
t104=t9*t106;
t106=t43+t104;
t43=t92+t106;
t92=t9*t46;
t104=t190*t107;
t106=t104+t92;
t92=t190*t106;
t104=t92+t43;
t43=t18*t104;
t92=t18*t99;
t104=t190*t163;
t141=t104+t92;
t92=t27*t141;
t104=t92+t43;
t43=t18*t102;
t92=t190*t166;
t156=t92+t43;
int_v_list130[13]=t156;
t43=t6*t156;
t92=t43+t104;
t43=t18*t106;
t104=t157+t43;
t43=t165+t104;
t104=t18*t107;
t106=t190*t170;
t156=t106+t104;
t104=t190*t156;
t106=t104+t43;
t43=t190*t106;
t104=t43+t92;
int_v_list330[33]=t104;
t43=t190*t74;
t92=t1*t43;
t43=t119+t92;
t92=t122+t43;
t43=t190*t136;
t106=t76+t43;
t43=t190*t106;
t76=t43+t92;
t43=t9*t76;
t76=t9*t128;
t92=t190*t173;
t156=t92+t76;
t92=t27*t156;
t157=t92+t43;
t43=t9*t131;
t92=t190*t176;
t164=t92+t43;
int_v_list130[12]=t164;
t92=t6*t164;
t164=t92+t157;
t92=t9*t106;
t106=t169+t92;
t92=t175+t106;
t106=t9*t136;
t157=t190*t181;
t165=t157+t106;
t157=t190*t165;
t165=t157+t92;
t92=t190*t165;
t157=t92+t164;
int_v_list330[32]=t157;
t92=t190*t148;
t164=t190*t92;
t165=t147+t164;
t147=t1*t165;
t164=t190*t184;
t165=t151+t164;
t151=t27*t165;
t164=t151+t147;
t147=t190*t187;
t151=t112+t147;
int_v_list130[11]=t151;
t112=t6*t151;
t147=t112+t164;
t112=t1*t92;
t92=t178+t112;
t112=t186+t92;
t92=t190*t191;
t151=t158+t92;
t92=t190*t151;
t151=t92+t112;
t92=t190*t151;
t112=t92+t147;
int_v_list330[31]=t112;
t92=t190*t193;
t147=t27*t92;
t151=t190*t196;
int_v_list130[10]=t151;
t158=t6*t151;
t151=t158+t147;
t147=t190*t199;
t158=t190*t147;
t147=t198+t158;
t158=t190*t147;
t147=t158+t151;
int_v_list330[30]=t147;
t151=t149*t32;
t32=t12*t151;
t158=t149*t34;
int_v_list130[9]=t158;
t164=int_v_oo2zeta12*t158;
t171=t164+t32;
t32=t149*t40;
t40=t190*t32;
t164=t190*t40;
t40=t164+t171;
int_v_list330[29]=t40;
t164=t149*t59;
t59=t12*t164;
t171=t149*t26;
t26=t190*t171;
t174=t1*t26;
t26=t174+t59;
t59=t149*t63;
int_v_list130[8]=t59;
t174=int_v_oo2zeta12*t59;
t183=t174+t26;
t26=t149*t70;
t70=t190*t26;
t174=t1*t171;
t185=t174+t70;
t70=t190*t185;
t185=t70+t183;
int_v_list330[28]=t185;
t70=t149*t87;
t87=t73+t70;
t70=t12*t87;
t73=t149*t91;
t183=t29+t73;
int_v_list130[7]=t183;
t29=int_v_oo2zeta12*t183;
t73=t29+t70;
t29=t149*t97;
t70=t96+t29;
t29=t190*t70;
t96=t190*t29;
t29=t96+t73;
int_v_list330[27]=t29;
t73=t149*t55;
t96=t190*t73;
t97=t149*t7;
t7=t1*t97;
t97=t7+t96;
t96=t9*t97;
t97=t149*t113;
t113=t12*t97;
t192=t113+t96;
t96=t149*t118;
int_v_list130[6]=t96;
t113=int_v_oo2zeta12*t96;
t194=t113+t192;
t113=t9*t73;
t192=t149*t126;
t126=t190*t192;
t198=t126+t113;
t113=t190*t198;
t126=t113+t194;
int_v_list330[26]=t126;
t113=t149*t83;
t83=t117+t113;
t113=t190*t83;
t117=t1*t113;
t113=t149*t140;
t140=t1*t49;
t194=t140+t113;
t113=t12*t194;
t140=t113+t117;
t113=t149*t142;
t117=t1*t52;
t198=t117+t113;
int_v_list130[5]=t198;
t113=int_v_oo2zeta12*t198;
t117=t113+t140;
t113=t1*t83;
t140=t149*t146;
t146=t1*t55;
t55=t146+t140;
t140=t190*t55;
t146=t140+t113;
t113=t190*t146;
t140=t113+t117;
int_v_list330[25]=t140;
t113=t149*t152;
t117=t81+t113;
t81=t12*t117;
t113=t149*t155;
t146=t85+t113;
int_v_list130[4]=t146;
t85=int_v_oo2zeta12*t146;
t113=t85+t81;
t81=t149*t161;
t85=t93+t81;
t81=t190*t85;
t93=t190*t81;
t81=t93+t113;
int_v_list330[24]=t81;
t93=t149*t46;
t46=t9*t93;
t113=t149*t107;
t107=t190*t113;
t152=t107+t46;
t46=t18*t152;
t107=t149*t163;
t152=t12*t107;
t161=t152+t46;
t46=t149*t166;
int_v_list130[3]=t46;
t152=int_v_oo2zeta12*t46;
t163=t152+t161;
t152=t18*t113;
t161=t149*t170;
t170=t190*t161;
t209=t170+t152;
t152=t190*t209;
t170=t152+t163;
int_v_list330[23]=t170;
t152=t149*t74;
t163=t2+t152;
t2=t1*t163;
t152=t149*t136;
t136=t48+t152;
t48=t190*t136;
t152=t48+t2;
t2=t9*t152;
t48=t149*t173;
t152=t109+t48;
t48=t12*t152;
t109=t48+t2;
t2=t149*t176;
t48=t110+t2;
int_v_list130[2]=t48;
t2=int_v_oo2zeta12*t48;
t110=t2+t109;
t2=t9*t136;
t109=t149*t181;
t173=t120+t109;
t109=t190*t173;
t120=t109+t2;
t109=t190*t120;
t120=t109+t110;
int_v_list330[22]=t120;
t109=t9*t74;
t74=t149*t148;
t110=t74+t109;
t74=t190*t110;
t109=t1*t74;
t74=t149*t184;
t181=t76+t74;
t74=t12*t181;
t76=t74+t109;
t74=t149*t187;
t109=t43+t74;
int_v_list130[1]=t109;
t43=int_v_oo2zeta12*t109;
t74=t43+t76;
t43=t1*t110;
t76=t149*t191;
t184=t106+t76;
t76=t190*t184;
t106=t76+t43;
t43=t190*t106;
t76=t43+t74;
int_v_list330[21]=t76;
t43=t18*t42;
t74=t149*t193;
t106=t74+t43;
t43=t12*t106;
t74=t18*t134;
t191=t149*t196;
t193=t191+t74;
int_v_list130[0]=t193;
t74=int_v_oo2zeta12*t193;
t191=t74+t43;
t43=t18*t148;
t74=t149*t199;
t148=t74+t43;
t43=t190*t148;
t74=t190*t43;
t43=t74+t191;
int_v_list330[20]=t43;
t74=t149*t32;
t32=t23+t74;
t23=t190*t32;
int_v_list330[19]=t23;
t74=t66+t61;
t61=t149*t26;
t26=t61+t74;
t61=t190*t26;
t66=t149*t171;
t74=t90+t66;
t66=t1*t74;
t74=t66+t61;
int_v_list330[18]=t74;
t61=t89+t174;
t89=t94+t61;
t61=t149*t70;
t70=t61+t89;
t61=t190*t70;
int_v_list330[17]=t61;
t89=t50+t47;
t47=t149*t73;
t50=t47+t89;
t47=t9*t50;
t89=t121+t115;
t90=t149*t192;
t94=t90+t89;
t89=t190*t94;
t90=t89+t47;
int_v_list330[16]=t90;
t47=t75+t7;
t7=t78+t47;
t47=t149*t83;
t75=t47+t7;
t7=t1*t75;
t47=t1*t73;
t73=t138+t47;
t47=t130+t73;
t73=t149*t55;
t55=t73+t47;
t47=t190*t55;
t73=t47+t7;
int_v_list330[15]=t73;
t7=t9*t83;
t47=t154+t7;
t7=t159+t47;
t47=t149*t85;
t78=t47+t7;
t7=t190*t78;
int_v_list330[14]=t7;
t47=t149*t113;
t83=t101+t47;
t47=t18*t83;
t85=t149*t161;
t89=t168+t85;
t85=t190*t89;
t101=t85+t47;
int_v_list330[13]=t101;
t47=t1*t93;
t85=t119+t47;
t47=t122+t85;
t85=t149*t136;
t93=t85+t47;
t47=t9*t93;
t85=t1*t113;
t93=t169+t85;
t85=t175+t93;
t93=t149*t173;
t113=t93+t85;
t85=t190*t113;
t93=t85+t47;
int_v_list330[12]=t93;
t85=t9*t163;
t115=t14+t85;
t14=t19+t115;
t19=t149*t110;
t85=t19+t14;
t14=t1*t85;
t19=t178+t2;
t2=t186+t19;
t19=t149*t184;
t115=t19+t2;
t2=t190*t115;
t19=t2+t14;
int_v_list330[11]=t19;
t2=t18*t110;
t14=t188+t2;
t2=t195+t14;
t14=t149*t148;
t110=t14+t2;
t2=t190*t110;
int_v_list330[10]=t2;
t14=t27*t151;
t119=t6*t158;
t121=t119+t14;
t14=t149*t32;
t32=t14+t121;
int_v_list330[9]=t32;
t14=t27*t164;
t119=t6*t59;
t59=t119+t14;
t14=t149*t26;
t26=t14+t59;
int_v_list330[8]=t26;
t14=t27*t87;
t59=t66+t14;
t14=t6*t183;
t66=t14+t59;
t14=t149*t70;
t59=t14+t66;
int_v_list330[7]=t59;
t14=t27*t97;
t66=t6*t96;
t70=t66+t14;
t14=t149*t94;
t66=t14+t70;
int_v_list330[6]=t66;
t14=t27*t194;
t70=t1*t50;
t50=t70+t14;
t14=t6*t198;
t70=t14+t50;
t14=t149*t55;
t50=t14+t70;
int_v_list330[5]=t50;
t14=t9*t75;
t55=t27*t117;
t70=t55+t14;
t14=t6*t146;
t55=t14+t70;
t14=t149*t78;
t70=t14+t55;
int_v_list330[4]=t70;
t14=t27*t107;
t55=t6*t46;
t46=t55+t14;
t14=t149*t89;
t55=t14+t46;
int_v_list330[3]=t55;
t14=t27*t152;
t46=t1*t83;
t75=t46+t14;
t14=t6*t48;
t46=t14+t75;
t14=t149*t113;
t48=t14+t46;
int_v_list330[2]=t48;
t14=t27*t181;
t46=t47+t14;
t14=t6*t109;
t47=t14+t46;
t14=t149*t115;
t46=t14+t47;
int_v_list330[1]=t46;
t14=t18*t85;
t47=t27*t106;
t27=t47+t14;
t14=t6*t193;
t6=t14+t27;
t14=t149*t110;
t27=t14+t6;
int_v_list330[0]=t27;
t6=t9*t16;
t14=t4*t15;
t47=t14+t6;
t6=t18*t47;
t14=t12*t34;
t34=t14+t6;
t6=t28*t21;
t75=t3*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t78=t5*int_v_list000[0];
t83=t78+t75;
t75=t30*t83;
t78=t75+t6;
t6=t3*t20;
t75=t6+t78;
t6=t11*int_v_list001[0];
t78=int_v_oo2zeta34*int_v_list000[0];
t85=t78+t6;
t6=t3*t21;
t3=t6+t85;
t6=t5*t83;
t78=t6+t3;
t3=t5*t78;
t5=t3+t75;
double**restrictxx int_v_list03=int_v_list0[3];
double*restrictxx int_v_list030=int_v_list03[0];
int_v_list030[9]=t5;
t3=int_v_oo2zeta12*t5;
t5=t3+t34;
t6=t4*t31;
t34=t6+t5;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list23=int_v_list2[3];
double*restrictxx int_v_list230=int_v_list23[0];
int_v_list230[59]=t34;
t5=t1*t100;
t6=t4*t49;
t75=t6+t5;
t6=t9*t75;
t89=t12*t63;
t63=t89+t6;
t94=t35*t20;
t96=t44*t78;
t109=t96+t94;
int_v_list030[8]=t109;
t94=int_v_oo2zeta12*t109;
t96=t94+t63;
t63=t4*t58;
t109=t63+t96;
int_v_list230[58]=t109;
t63=t1*t129;
t96=t4*t77;
t110=t96+t63;
t96=t9*t110;
t113=t12*t91;
t91=t113+t96;
t115=t64*t20;
t20=t72*t78;
t78=t20+t115;
int_v_list030[7]=t78;
t20=int_v_oo2zeta12*t78;
t78=t20+t91;
t91=t4*t86;
t115=t91+t78;
int_v_list230[57]=t115;
t78=t4*t99;
t91=t1*t78;
t119=t12*t118;
t118=t119+t91;
t121=t11*t21;
t122=int_v_oo2zeta34*t83;
t130=t122+t121;
t121=t35*t52;
t52=t121+t130;
t121=t35*t21;
t122=t44*t83;
t136=t122+t121;
t121=t44*t136;
t122=t121+t52;
int_v_list030[6]=t122;
t52=int_v_oo2zeta12*t122;
t121=t52+t118;
t118=t4*t111;
t122=t118+t121;
int_v_list230[56]=t122;
t118=t4*t128;
t121=t1*t118;
t136=t12*t142;
t138=t136+t121;
t121=t35*t80;
t142=t64*t21;
t21=t72*t83;
t83=t21+t142;
t21=t44*t83;
t142=t21+t121;
int_v_list030[5]=t142;
t21=int_v_oo2zeta12*t142;
t121=t21+t138;
t138=t4*t139;
t142=t138+t121;
int_v_list230[55]=t142;
t121=t4*t42;
t138=t1*t121;
t146=t12*t155;
t148=t146+t138;
t154=t64*t80;
t80=t130+t154;
t130=t72*t83;
t83=t130+t80;
int_v_list030[4]=t83;
t80=int_v_oo2zeta12*t83;
t83=t80+t148;
t130=t4*t153;
t148=t130+t83;
int_v_list230[54]=t148;
t83=t12*t166;
t130=t28*t103;
t154=t35*int_v_list001[0];
t155=t44*int_v_list000[0];
t158=t155+t154;
t154=t30*t158;
t155=t154+t130;
t130=t35*t102;
t102=t130+t155;
t130=t35*t103;
t103=t85+t130;
t130=t44*t158;
t154=t130+t103;
t103=t44*t154;
t130=t103+t102;
int_v_list030[3]=t130;
t102=int_v_oo2zeta12*t130;
t103=t102+t83;
t130=t4*t25;
t154=t130+t103;
int_v_list230[53]=t154;
t130=t12*t176;
t155=t11*t132;
t11=t64*int_v_list001[0];
t158=t72*int_v_list000[0];
t159=t158+t11;
t11=int_v_oo2zeta34*t159;
t158=t11+t155;
t11=t35*t131;
t131=t11+t158;
t11=t35*t132;
t155=t44*t159;
t158=t155+t11;
t11=t44*t158;
t155=t11+t131;
int_v_list030[2]=t155;
t11=int_v_oo2zeta12*t155;
t131=t11+t130;
t155=t4*t167;
t158=t155+t131;
int_v_list230[52]=t158;
t131=t12*t187;
t155=t35*t134;
t35=t64*t132;
t161=t85+t35;
t35=t72*t159;
t85=t35+t161;
t35=t44*t85;
t44=t35+t155;
int_v_list030[1]=t44;
t35=int_v_oo2zeta12*t44;
t44=t35+t131;
t155=t4*t177;
t161=t155+t44;
int_v_list230[51]=t161;
t44=t12*t196;
t12=t28*t132;
t28=t30*t159;
t30=t28+t12;
t12=t64*t134;
t28=t12+t30;
t12=t72*t85;
t30=t12+t28;
int_v_list030[0]=t30;
t12=int_v_oo2zeta12*t30;
t28=t12+t44;
t30=t4*t182;
t4=t30+t28;
int_v_list230[50]=t4;
t30=t190*t31;
int_v_list230[49]=t30;
t64=t1*t47;
t47=t190*t58;
t72=t47+t64;
int_v_list230[48]=t72;
t47=t190*t86;
int_v_list230[47]=t47;
t85=t190*t111;
t132=t6+t85;
int_v_list230[46]=t132;
t6=t1*t110;
t85=t190*t139;
t110=t85+t6;
int_v_list230[45]=t110;
t6=t190*t153;
int_v_list230[44]=t6;
t85=t18*t78;
t78=t190*t25;
t134=t78+t85;
int_v_list230[43]=t134;
t78=t9*t118;
t85=t190*t167;
t118=t85+t78;
int_v_list230[42]=t118;
t85=t190*t177;
t155=t138+t85;
int_v_list230[41]=t155;
t85=t190*t182;
int_v_list230[40]=t85;
t138=t149*t31;
int_v_list230[39]=t138;
t31=t149*t58;
int_v_list230[38]=t31;
t58=t149*t86;
t86=t64+t58;
int_v_list230[37]=t86;
t58=t149*t111;
int_v_list230[36]=t58;
t64=t149*t139;
t111=t1*t75;
t75=t111+t64;
int_v_list230[35]=t75;
t64=t149*t153;
t111=t96+t64;
int_v_list230[34]=t111;
t64=t149*t25;
int_v_list230[33]=t64;
t25=t149*t167;
t96=t91+t25;
int_v_list230[32]=t96;
t25=t149*t177;
t91=t78+t25;
int_v_list230[31]=t91;
t25=t18*t121;
t78=t149*t182;
t121=t78+t25;
int_v_list230[30]=t121;
t25=t3+t14;
t3=t190*t8;
t8=t3+t25;
int_v_list230[29]=t8;
t3=t190*t15;
t14=t1*t3;
t3=t89+t14;
t14=t94+t3;
t3=t190*t82;
t78=t3+t14;
int_v_list230[28]=t78;
t3=t20+t113;
t14=t190*t10;
t10=t14+t3;
int_v_list230[27]=t10;
t3=t190*t49;
t14=t1*t16;
t16=t14+t3;
t3=t9*t16;
t16=t119+t3;
t3=t52+t16;
t16=t190*t125;
t82=t16+t3;
int_v_list230[26]=t82;
t3=t190*t77;
t16=t1*t3;
t3=t136+t16;
t16=t21+t3;
t3=t190*t124;
t124=t3+t16;
int_v_list230[25]=t124;
t3=t80+t146;
t16=t190*t53;
t53=t16+t3;
int_v_list230[24]=t53;
t3=t9*t100;
t16=t190*t99;
t100=t16+t3;
t3=t18*t100;
t16=t83+t3;
t3=t102+t16;
t16=t190*t141;
t83=t16+t3;
int_v_list230[23]=t83;
t3=t190*t128;
t16=t63+t3;
t3=t9*t16;
t16=t130+t3;
t3=t11+t16;
t16=t190*t156;
t63=t16+t3;
int_v_list230[22]=t63;
t3=t190*t42;
t16=t1*t3;
t3=t131+t16;
t16=t35+t3;
t3=t190*t165;
t100=t3+t16;
int_v_list230[21]=t100;
t3=t190*t92;
t16=t28+t3;
int_v_list230[20]=t16;
t3=t190*t151;
int_v_list230[19]=t3;
t28=t190*t164;
t92=t149*t15;
t15=t1*t92;
t92=t15+t28;
int_v_list230[18]=t92;
t28=t190*t87;
int_v_list230[17]=t28;
t102=t149*t49;
t49=t9*t102;
t125=t190*t97;
t139=t125+t49;
int_v_list230[16]=t139;
t49=t149*t77;
t77=t14+t49;
t14=t1*t77;
t49=t190*t194;
t125=t49+t14;
int_v_list230[15]=t125;
t14=t190*t117;
int_v_list230[14]=t14;
t49=t149*t99;
t99=t18*t49;
t141=t190*t107;
t153=t141+t99;
int_v_list230[13]=t153;
t99=t149*t128;
t128=t5+t99;
t5=t9*t128;
t99=t190*t152;
t128=t99+t5;
int_v_list230[12]=t128;
t99=t9*t129;
t129=t149*t42;
t42=t129+t99;
t99=t1*t42;
t129=t190*t181;
t141=t129+t99;
int_v_list230[11]=t141;
t99=t190*t106;
int_v_list230[10]=t99;
t129=t149*t151;
t151=t25+t129;
int_v_list230[9]=t151;
t25=t94+t89;
t89=t149*t164;
t94=t89+t25;
int_v_list230[8]=t94;
t25=t113+t15;
t15=t20+t25;
t20=t149*t87;
t25=t20+t15;
int_v_list230[7]=t25;
t15=t52+t119;
t20=t149*t97;
t52=t20+t15;
int_v_list230[6]=t52;
t15=t1*t102;
t20=t136+t15;
t15=t21+t20;
t20=t149*t194;
t21=t20+t15;
int_v_list230[5]=t21;
t15=t9*t77;
t9=t146+t15;
t15=t80+t9;
t9=t149*t117;
t20=t9+t15;
int_v_list230[4]=t20;
t9=t149*t107;
t15=t103+t9;
int_v_list230[3]=t15;
t9=t1*t49;
t1=t130+t9;
t9=t11+t1;
t1=t149*t152;
t11=t1+t9;
int_v_list230[2]=t11;
t1=t131+t5;
t5=t35+t1;
t1=t149*t181;
t9=t1+t5;
int_v_list230[1]=t9;
t1=t18*t42;
t5=t44+t1;
t1=t12+t5;
t5=t149*t106;
t12=t5+t1;
int_v_list230[0]=t12;
return 1;}
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i1100.cc������������������������������������������������������0000644�0013352�0000144�00000001553�07713556646�020125� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i1100(){
/* the cost is 15 */
double t1;
double t2;
double t3;
double t4;
double t5;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list001=int_v_list00[1];
t2=int_v_list001[0]*t1;
t1=int_v_p120-int_v_r10;
double*restrictxx int_v_list000=int_v_list00[0];
t3=int_v_list000[0]*t1;
t1=t3+t2;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list10=int_v_list1[0];
double*restrictxx int_v_list100=int_v_list10[0];
int_v_list100[2]=t1;
t2=int_v_W2-int_v_p122;
t3=int_v_list001[0]*t2;
t2=int_v_p122-int_v_r12;
t4=int_v_list000[0]*t2;
t2=t4+t3;
int_v_list100[1]=t2;
t3=int_v_W1-int_v_p121;
t4=t3*int_v_list001[0];
t3=int_v_p121-int_v_r11;
t5=t3*int_v_list000[0];
t3=t5+t4;
int_v_list100[0]=t3;
return 1;}
�����������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i1100AB.cc����������������������������������������������������0000644�0013352�0000144�00000001200�07713556646�020315� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i1100eAB(){
/* the cost is 6 */
double t1;
double t2;
double t3;
double t4;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list001=int_v_list00[1];
t2=int_v_list001[0]*t1;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list10=int_v_list1[0];
double*restrictxx int_v_list100=int_v_list10[0];
int_v_list100[2]=t2;
t1=int_v_W2-int_v_p122;
t3=t1*int_v_list001[0];
int_v_list100[1]=t3;
t1=int_v_W1-int_v_p121;
t4=t1*int_v_list001[0];
int_v_list100[0]=t4;
return 1;}
������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i1111.cc������������������������������������������������������0000644�0013352�0000144�00000003525�07713556646�020130� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i1111(){
/* the cost is 62 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
t1=0.5*int_v_ooze;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list001=int_v_list00[1];
t2=t1*int_v_list001[0];
t1=int_v_W0-int_v_p340;
double*restrictxx int_v_list002=int_v_list00[2];
t3=t1*int_v_list002[0];
t4=int_v_p340-int_v_r30;
t5=t4*int_v_list001[0];
t6=t5+t3;
t3=int_v_W0-int_v_p120;
t5=t3*t6;
t7=t5+t2;
t5=t1*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t1=t4*int_v_list000[0];
t4=t1+t5;
t1=int_v_p120-int_v_r10;
t5=t1*t4;
t8=t5+t7;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list11=int_v_list1[1];
double*restrictxx int_v_list110=int_v_list11[0];
int_v_list110[8]=t8;
t5=int_v_W2-int_v_p342;
t7=t5*int_v_list002[0];
t9=int_v_p342-int_v_r32;
t10=t9*int_v_list001[0];
t11=t10+t7;
t7=t3*t11;
t10=t5*int_v_list001[0];
t5=t9*int_v_list000[0];
t9=t5+t10;
t5=t1*t9;
t10=t5+t7;
int_v_list110[7]=t10;
t5=int_v_W1-int_v_p341;
t7=t5*int_v_list002[0];
t12=int_v_p341-int_v_r31;
t13=t12*int_v_list001[0];
t14=t13+t7;
t7=t3*t14;
t3=t5*int_v_list001[0];
t5=t12*int_v_list000[0];
t12=t5+t3;
t3=t1*t12;
t1=t3+t7;
int_v_list110[6]=t1;
t3=int_v_W2-int_v_p122;
t5=t3*t6;
t7=int_v_p122-int_v_r12;
t13=t7*t4;
t15=t13+t5;
int_v_list110[5]=t15;
t5=t3*t11;
t13=t2+t5;
t5=t7*t9;
t16=t5+t13;
int_v_list110[4]=t16;
t5=t3*t14;
t3=t7*t12;
t7=t3+t5;
int_v_list110[3]=t7;
t3=int_v_W1-int_v_p121;
t5=t6*t3;
t6=int_v_p121-int_v_r11;
t13=t4*t6;
t4=t13+t5;
int_v_list110[2]=t4;
t5=t3*t11;
t11=t6*t9;
t9=t11+t5;
int_v_list110[1]=t9;
t5=t3*t14;
t3=t2+t5;
t2=t6*t12;
t5=t2+t3;
int_v_list110[0]=t5;
return 1;}
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i1111AB.cc����������������������������������������������������0000644�0013352�0000144�00000002457�07713556646�020336� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i1111eAB(){
/* the cost is 32 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
t1=0.5*int_v_ooze;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list001=int_v_list00[1];
t2=t1*int_v_list001[0];
t1=int_v_W0-int_v_p340;
double*restrictxx int_v_list002=int_v_list00[2];
t3=t1*int_v_list002[0];
t1=int_v_p340-int_v_r30;
t4=t1*int_v_list001[0];
t1=t4+t3;
t3=int_v_W0-int_v_p120;
t4=t3*t1;
t5=t4+t2;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list11=int_v_list1[1];
double*restrictxx int_v_list110=int_v_list11[0];
int_v_list110[8]=t5;
t4=int_v_W2-int_v_p342;
t6=t4*int_v_list002[0];
t4=int_v_p342-int_v_r32;
t7=t4*int_v_list001[0];
t4=t7+t6;
t6=t3*t4;
int_v_list110[7]=t6;
t7=int_v_W1-int_v_p341;
t8=t7*int_v_list002[0];
t7=int_v_p341-int_v_r31;
t9=t7*int_v_list001[0];
t7=t9+t8;
t8=t3*t7;
int_v_list110[6]=t8;
t3=int_v_W2-int_v_p122;
t9=t3*t1;
int_v_list110[5]=t9;
t10=t3*t4;
t11=t2+t10;
int_v_list110[4]=t11;
t10=t3*t7;
int_v_list110[3]=t10;
t3=int_v_W1-int_v_p121;
t12=t1*t3;
int_v_list110[2]=t12;
t1=t3*t4;
int_v_list110[1]=t1;
t4=t7*t3;
t3=t2+t4;
int_v_list110[0]=t3;
return 1;}
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i1200.cc������������������������������������������������������0000644�0013352�0000144�00000003446�07713556646�020131� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i1200(){
/* the cost is 51 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
t1=int_v_zeta34*int_v_ooze;
t2=int_v_oo2zeta12*t1;
t1=(-1)*t2;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list001=int_v_list00[1];
t2=t1*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t1=int_v_oo2zeta12*int_v_list000[0];
t3=t1+t2;
t1=int_v_W0-int_v_p120;
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
t4=int_v_p120-int_v_r10;
t5=t4*int_v_list001[0];
t6=t5+t2;
t2=t1*t6;
t5=t2+t3;
t2=t1*int_v_list001[0];
t1=t4*int_v_list000[0];
t7=t1+t2;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list10=int_v_list1[0];
double*restrictxx int_v_list100=int_v_list10[0];
int_v_list100[2]=t7;
t1=t4*t7;
t2=t1+t5;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list20=int_v_list2[0];
double*restrictxx int_v_list200=int_v_list20[0];
int_v_list200[5]=t2;
t1=int_v_W2-int_v_p122;
t4=t1*t6;
t5=int_v_p122-int_v_r12;
t8=t5*t7;
t9=t8+t4;
int_v_list200[4]=t9;
t4=int_v_W1-int_v_p121;
t8=t6*t4;
t6=int_v_p121-int_v_r11;
t10=t6*t7;
t7=t10+t8;
int_v_list200[3]=t7;
t8=t1*int_v_list002[0];
t10=t5*int_v_list001[0];
t11=t10+t8;
t8=t1*t11;
t10=t3+t8;
t8=t1*int_v_list001[0];
t11=t5*int_v_list000[0];
t12=t11+t8;
int_v_list100[1]=t12;
t8=t5*t12;
t11=t8+t10;
int_v_list200[2]=t11;
t8=int_v_list002[0]*t4;
t10=t6*int_v_list001[0];
t12=t10+t8;
t8=t1*t12;
t1=int_v_list001[0]*t4;
t10=t6*int_v_list000[0];
t13=t10+t1;
int_v_list100[0]=t13;
t1=t5*t13;
t5=t1+t8;
int_v_list200[1]=t5;
t1=t4*t12;
t4=t3+t1;
t1=t6*t13;
t3=t1+t4;
int_v_list200[0]=t3;
return 1;}
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i1200AB.cc����������������������������������������������������0000644�0013352�0000144�00000002554�07713556646�020333� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i1200eAB(){
/* the cost is 24 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
t1=int_v_zeta34*int_v_ooze;
t2=int_v_oo2zeta12*t1;
t1=(-1)*t2;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list001=int_v_list00[1];
t2=int_v_list001[0]*t1;
double*restrictxx int_v_list000=int_v_list00[0];
t1=int_v_list000[0]*int_v_oo2zeta12;
t3=t1+t2;
t1=int_v_W0-int_v_p120;
double*restrictxx int_v_list002=int_v_list00[2];
t2=int_v_list002[0]*t1;
t4=t1*t2;
t5=t4+t3;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list20=int_v_list2[0];
double*restrictxx int_v_list200=int_v_list20[0];
int_v_list200[5]=t5;
t4=int_v_W2-int_v_p122;
t6=t4*t2;
int_v_list200[4]=t6;
t7=int_v_W1-int_v_p121;
t8=t2*t7;
int_v_list200[3]=t8;
t2=int_v_list002[0]*t4;
t9=t4*t2;
t2=t3+t9;
int_v_list200[2]=t2;
t9=int_v_list002[0]*t7;
t10=t4*t9;
int_v_list200[1]=t10;
t11=t7*t9;
t9=t3+t11;
int_v_list200[0]=t9;
t3=int_v_list001[0]*t1;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list10=int_v_list1[0];
double*restrictxx int_v_list100=int_v_list10[0];
int_v_list100[2]=t3;
t1=int_v_list001[0]*t4;
int_v_list100[1]=t1;
t4=int_v_list001[0]*t7;
int_v_list100[0]=t4;
return 1;}
����������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i1201.cc������������������������������������������������������0000644�0013352�0000144�00000012733�07713556646�020131� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i1201(){
/* the cost is 231 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
t3=int_v_p120-int_v_r10;
double*restrictxx int_v_list001=int_v_list00[1];
t4=t3*int_v_list001[0];
t5=t4+t2;
t2=0.5*int_v_ooze;
t4=t2*t5;
t6=int_v_W0-int_v_p340;
t7=t6*int_v_list002[0];
t8=int_v_p340-int_v_r30;
t9=t8*int_v_list001[0];
t10=t9+t7;
t7=int_v_zeta34*int_v_ooze;
t9=int_v_oo2zeta12*t7;
t7=(-1)*t9;
t9=t7*t10;
t11=t9+t4;
t12=t6*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t13=t8*int_v_list000[0];
t14=t13+t12;
t12=int_v_oo2zeta12*t14;
t13=t12+t11;
t11=t2*int_v_list002[0];
double*restrictxx int_v_list003=int_v_list00[3];
t15=t6*int_v_list003[0];
t6=t8*int_v_list002[0];
t8=t6+t15;
t6=t1*t8;
t15=t6+t11;
t6=t3*t10;
t16=t6+t15;
t6=t1*t16;
t15=t6+t13;
t6=t2*int_v_list001[0];
t13=t1*t10;
t17=t13+t6;
t13=t3*t14;
t18=t13+t17;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list11=int_v_list1[1];
double*restrictxx int_v_list110=int_v_list11[0];
int_v_list110[8]=t18;
t13=t3*t18;
t17=t13+t15;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t17;
t13=int_v_W2-int_v_p342;
t15=t13*int_v_list002[0];
t19=int_v_p342-int_v_r32;
t20=t19*int_v_list001[0];
t21=t20+t15;
t15=t7*t21;
t20=t13*int_v_list001[0];
t22=t19*int_v_list000[0];
t23=t22+t20;
t20=int_v_oo2zeta12*t23;
t22=t20+t15;
t24=t13*int_v_list003[0];
t13=t19*int_v_list002[0];
t19=t13+t24;
t13=t1*t19;
t24=t3*t21;
t25=t24+t13;
t13=t1*t25;
t24=t13+t22;
t13=t1*t21;
t26=t3*t23;
t27=t26+t13;
int_v_list110[7]=t27;
t13=t3*t27;
t26=t13+t24;
int_v_list210[16]=t26;
t13=int_v_W1-int_v_p341;
t24=t13*int_v_list002[0];
t28=int_v_p341-int_v_r31;
t29=t28*int_v_list001[0];
t30=t29+t24;
t24=t7*t30;
t29=t13*int_v_list001[0];
t31=t28*int_v_list000[0];
t32=t31+t29;
t29=int_v_oo2zeta12*t32;
t31=t29+t24;
t33=t13*int_v_list003[0];
t13=t28*int_v_list002[0];
t28=t13+t33;
t13=t1*t28;
t33=t3*t30;
t34=t33+t13;
t13=t1*t34;
t33=t13+t31;
t13=t1*t30;
t35=t3*t32;
t36=t35+t13;
int_v_list110[6]=t36;
t13=t3*t36;
t35=t13+t33;
int_v_list210[15]=t35;
t13=int_v_W2-int_v_p122;
t33=t13*t16;
t37=int_v_p122-int_v_r12;
t38=t37*t18;
t39=t38+t33;
int_v_list210[14]=t39;
t33=t13*t25;
t38=t4+t33;
t33=t37*t27;
t40=t33+t38;
int_v_list210[13]=t40;
t33=t13*t34;
t38=t37*t36;
t41=t38+t33;
int_v_list210[12]=t41;
t33=int_v_W1-int_v_p121;
t38=t16*t33;
t16=int_v_p121-int_v_r11;
t42=t16*t18;
t18=t42+t38;
int_v_list210[11]=t18;
t38=t33*t25;
t25=t16*t27;
t27=t25+t38;
int_v_list210[10]=t27;
t25=t33*t34;
t34=t4+t25;
t4=t16*t36;
t25=t4+t34;
int_v_list210[9]=t25;
t4=t12+t9;
t9=t13*t8;
t12=t37*t10;
t34=t12+t9;
t9=t13*t34;
t12=t9+t4;
t9=t13*t10;
t34=t37*t14;
t36=t34+t9;
int_v_list110[5]=t36;
t9=t37*t36;
t34=t9+t12;
int_v_list210[8]=t34;
t9=t13*int_v_list002[0];
t12=t37*int_v_list001[0];
t36=t12+t9;
t9=t2*t36;
t12=t15+t9;
t9=t20+t12;
t12=t13*t19;
t15=t11+t12;
t12=t37*t21;
t20=t12+t15;
t12=t13*t20;
t15=t12+t9;
t9=t13*t21;
t12=t6+t9;
t9=t37*t23;
t20=t9+t12;
int_v_list110[4]=t20;
t9=t37*t20;
t12=t9+t15;
int_v_list210[7]=t12;
t9=t13*t28;
t15=t37*t30;
t20=t15+t9;
t9=t13*t20;
t15=t31+t9;
t9=t13*t30;
t20=t37*t32;
t31=t20+t9;
int_v_list110[3]=t31;
t9=t37*t31;
t20=t9+t15;
int_v_list210[6]=t20;
t9=t33*t8;
t8=t16*t10;
t15=t8+t9;
t8=t13*t15;
t9=t33*t10;
t10=t16*t14;
t14=t10+t9;
int_v_list110[2]=t14;
t9=t37*t14;
t10=t9+t8;
int_v_list210[5]=t10;
t8=t33*t19;
t9=t16*t21;
t19=t9+t8;
t8=t13*t19;
t9=t33*int_v_list002[0];
t31=t16*int_v_list001[0];
t38=t31+t9;
t9=t2*t38;
t2=t9+t8;
t8=t33*t21;
t21=t16*t23;
t23=t21+t8;
int_v_list110[1]=t23;
t8=t37*t23;
t21=t8+t2;
int_v_list210[4]=t21;
t2=t33*t28;
t8=t11+t2;
t2=t16*t30;
t11=t2+t8;
t2=t13*t11;
t8=t33*t30;
t28=t6+t8;
t6=t16*t32;
t8=t6+t28;
int_v_list110[0]=t8;
t6=t37*t8;
t28=t6+t2;
int_v_list210[3]=t28;
t2=t33*t15;
t6=t4+t2;
t2=t16*t14;
t4=t2+t6;
int_v_list210[2]=t4;
t2=t33*t19;
t6=t22+t2;
t2=t16*t23;
t14=t2+t6;
int_v_list210[1]=t14;
t2=t24+t9;
t6=t29+t2;
t2=t33*t11;
t9=t2+t6;
t2=t16*t8;
t6=t2+t9;
int_v_list210[0]=t6;
t2=t7*int_v_list001[0];
t7=int_v_oo2zeta12*int_v_list000[0];
t8=t7+t2;
t2=t1*t5;
t7=t2+t8;
t2=t1*int_v_list001[0];
t1=t3*int_v_list000[0];
t9=t1+t2;
double**restrictxx int_v_list10=int_v_list1[0];
double*restrictxx int_v_list100=int_v_list10[0];
int_v_list100[2]=t9;
t1=t3*t9;
t2=t1+t7;
double**restrictxx int_v_list20=int_v_list2[0];
double*restrictxx int_v_list200=int_v_list20[0];
int_v_list200[5]=t2;
t1=t13*t5;
t3=t37*t9;
t7=t3+t1;
int_v_list200[4]=t7;
t1=t33*t5;
t3=t16*t9;
t5=t3+t1;
int_v_list200[3]=t5;
t1=t13*t36;
t3=t8+t1;
t1=t13*int_v_list001[0];
t9=t37*int_v_list000[0];
t11=t9+t1;
int_v_list100[1]=t11;
t1=t37*t11;
t9=t1+t3;
int_v_list200[2]=t9;
t1=t13*t38;
t3=t33*int_v_list001[0];
t11=t16*int_v_list000[0];
t13=t11+t3;
int_v_list100[0]=t13;
t3=t37*t13;
t11=t3+t1;
int_v_list200[1]=t11;
t1=t33*t38;
t3=t8+t1;
t1=t16*t13;
t8=t1+t3;
int_v_list200[0]=t8;
return 1;}
�������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i1201AB.cc����������������������������������������������������0000644�0013352�0000144�00000010263�07713556646�020330� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i1201eAB(){
/* the cost is 132 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
t3=0.5*int_v_ooze;
t4=t3*t2;
t5=int_v_W0-int_v_p340;
t6=t5*int_v_list002[0];
t7=int_v_p340-int_v_r30;
double*restrictxx int_v_list001=int_v_list00[1];
t8=t7*int_v_list001[0];
t9=t8+t6;
t6=int_v_zeta34*int_v_ooze;
t8=int_v_oo2zeta12*t6;
t6=(-1)*t8;
t8=t6*t9;
t10=t8+t4;
t11=t5*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t12=t7*int_v_list000[0];
t13=t12+t11;
t11=int_v_oo2zeta12*t13;
t12=t11+t10;
t10=t3*int_v_list002[0];
double*restrictxx int_v_list003=int_v_list00[3];
t13=t5*int_v_list003[0];
t5=t7*int_v_list002[0];
t7=t5+t13;
t5=t1*t7;
t13=t5+t10;
t5=t1*t13;
t14=t5+t12;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t14;
t5=int_v_W2-int_v_p342;
t12=t5*int_v_list002[0];
t15=int_v_p342-int_v_r32;
t16=t15*int_v_list001[0];
t17=t16+t12;
t12=t6*t17;
t16=t5*int_v_list001[0];
t18=t15*int_v_list000[0];
t19=t18+t16;
t16=int_v_oo2zeta12*t19;
t18=t16+t12;
t19=t5*int_v_list003[0];
t5=t15*int_v_list002[0];
t15=t5+t19;
t5=t1*t15;
t19=t1*t5;
t20=t19+t18;
int_v_list210[16]=t20;
t19=int_v_W1-int_v_p341;
t21=t19*int_v_list002[0];
t22=int_v_p341-int_v_r31;
t23=t22*int_v_list001[0];
t24=t23+t21;
t21=t6*t24;
t23=t19*int_v_list001[0];
t25=t22*int_v_list000[0];
t26=t25+t23;
t23=int_v_oo2zeta12*t26;
t25=t23+t21;
t26=t19*int_v_list003[0];
t19=t22*int_v_list002[0];
t22=t19+t26;
t19=t1*t22;
t26=t1*t19;
t27=t26+t25;
int_v_list210[15]=t27;
t26=int_v_W2-int_v_p122;
t28=t26*t13;
int_v_list210[14]=t28;
t29=t26*t5;
t30=t4+t29;
int_v_list210[13]=t30;
t29=t26*t19;
int_v_list210[12]=t29;
t31=int_v_W1-int_v_p121;
t32=t13*t31;
int_v_list210[11]=t32;
t13=t31*t5;
int_v_list210[10]=t13;
t5=t31*t19;
t19=t4+t5;
int_v_list210[9]=t19;
t4=t11+t8;
t5=t26*t7;
t8=t26*t5;
t5=t8+t4;
int_v_list210[8]=t5;
t8=t26*int_v_list002[0];
t11=t3*t8;
t33=t12+t11;
t11=t16+t33;
t12=t26*t15;
t16=t10+t12;
t12=t26*t16;
t16=t12+t11;
int_v_list210[7]=t16;
t11=t26*t22;
t12=t26*t11;
t11=t25+t12;
int_v_list210[6]=t11;
t12=t31*t7;
t7=t26*t12;
int_v_list210[5]=t7;
t25=t31*t15;
t15=t26*t25;
t33=t31*int_v_list002[0];
t34=t3*t33;
t35=t34+t15;
int_v_list210[4]=t35;
t15=t31*t22;
t22=t10+t15;
t10=t26*t22;
int_v_list210[3]=t10;
t15=t31*t12;
t12=t4+t15;
int_v_list210[2]=t12;
t4=t31*t25;
t15=t18+t4;
int_v_list210[1]=t15;
t4=t21+t34;
t18=t23+t4;
t4=t31*t22;
t21=t4+t18;
int_v_list210[0]=t21;
t4=t6*int_v_list001[0];
t6=int_v_oo2zeta12*int_v_list000[0];
t18=t6+t4;
t4=t1*t2;
t6=t4+t18;
double**restrictxx int_v_list20=int_v_list2[0];
double*restrictxx int_v_list200=int_v_list20[0];
int_v_list200[5]=t6;
t4=t26*t2;
int_v_list200[4]=t4;
t22=t31*t2;
int_v_list200[3]=t22;
t2=t26*t8;
t8=t18+t2;
int_v_list200[2]=t8;
t2=t26*t33;
int_v_list200[1]=t2;
t23=t31*t33;
t25=t18+t23;
int_v_list200[0]=t25;
t18=t3*int_v_list001[0];
t3=t1*t9;
t23=t3+t18;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list11=int_v_list1[1];
double*restrictxx int_v_list110=int_v_list11[0];
int_v_list110[8]=t23;
t3=t1*t17;
int_v_list110[7]=t3;
t33=t1*t24;
int_v_list110[6]=t33;
t34=t26*t9;
int_v_list110[5]=t34;
t36=t26*t17;
t37=t18+t36;
int_v_list110[4]=t37;
t36=t26*t24;
int_v_list110[3]=t36;
t38=t31*t9;
int_v_list110[2]=t38;
t9=t31*t17;
int_v_list110[1]=t9;
t17=t31*t24;
t24=t18+t17;
int_v_list110[0]=t24;
t17=t1*int_v_list001[0];
double**restrictxx int_v_list10=int_v_list1[0];
double*restrictxx int_v_list100=int_v_list10[0];
int_v_list100[2]=t17;
t1=t26*int_v_list001[0];
int_v_list100[1]=t1;
t18=t31*int_v_list001[0];
int_v_list100[0]=t18;
return 1;}
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i1211.cc������������������������������������������������������0000644�0013352�0000144�00000011035�07713556646�020124� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i1211(){
/* the cost is 198 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
t3=int_v_p120-int_v_r10;
double*restrictxx int_v_list001=int_v_list00[1];
t4=t3*int_v_list001[0];
t5=t4+t2;
t2=0.5*int_v_ooze;
t4=t2*t5;
t5=int_v_W0-int_v_p340;
t6=t5*int_v_list002[0];
t7=int_v_p340-int_v_r30;
t8=t7*int_v_list001[0];
t9=t8+t6;
t6=int_v_zeta34*int_v_ooze;
t8=int_v_oo2zeta12*t6;
t6=(-1)*t8;
t8=t6*t9;
t10=t8+t4;
t11=t5*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t12=t7*int_v_list000[0];
t13=t12+t11;
t11=int_v_oo2zeta12*t13;
t12=t11+t10;
t10=t2*int_v_list002[0];
double*restrictxx int_v_list003=int_v_list00[3];
t14=t5*int_v_list003[0];
t5=t7*int_v_list002[0];
t7=t5+t14;
t5=t1*t7;
t14=t5+t10;
t5=t3*t9;
t15=t5+t14;
t5=t1*t15;
t14=t5+t12;
t5=t2*int_v_list001[0];
t12=t1*t9;
t16=t12+t5;
t12=t3*t13;
t17=t12+t16;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list11=int_v_list1[1];
double*restrictxx int_v_list110=int_v_list11[0];
int_v_list110[8]=t17;
t12=t3*t17;
t16=t12+t14;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t16;
t12=int_v_W2-int_v_p342;
t14=t12*int_v_list002[0];
t18=int_v_p342-int_v_r32;
t19=t18*int_v_list001[0];
t20=t19+t14;
t14=t6*t20;
t19=t12*int_v_list001[0];
t21=t18*int_v_list000[0];
t22=t21+t19;
t19=int_v_oo2zeta12*t22;
t21=t19+t14;
t23=t12*int_v_list003[0];
t12=t18*int_v_list002[0];
t18=t12+t23;
t12=t1*t18;
t23=t3*t20;
t24=t23+t12;
t12=t1*t24;
t23=t12+t21;
t12=t1*t20;
t25=t3*t22;
t26=t25+t12;
int_v_list110[7]=t26;
t12=t3*t26;
t25=t12+t23;
int_v_list210[16]=t25;
t12=int_v_W1-int_v_p341;
t23=t12*int_v_list002[0];
t27=int_v_p341-int_v_r31;
t28=t27*int_v_list001[0];
t29=t28+t23;
t23=t6*t29;
t6=t12*int_v_list001[0];
t28=t27*int_v_list000[0];
t30=t28+t6;
t6=int_v_oo2zeta12*t30;
t28=t6+t23;
t31=t12*int_v_list003[0];
t12=t27*int_v_list002[0];
t27=t12+t31;
t12=t1*t27;
t31=t3*t29;
t32=t31+t12;
t12=t1*t32;
t31=t12+t28;
t12=t1*t29;
t1=t3*t30;
t33=t1+t12;
int_v_list110[6]=t33;
t1=t3*t33;
t3=t1+t31;
int_v_list210[15]=t3;
t1=int_v_W2-int_v_p122;
t12=t1*t15;
t31=int_v_p122-int_v_r12;
t34=t31*t17;
t35=t34+t12;
int_v_list210[14]=t35;
t12=t1*t24;
t34=t4+t12;
t12=t31*t26;
t36=t12+t34;
int_v_list210[13]=t36;
t12=t1*t32;
t34=t31*t33;
t37=t34+t12;
int_v_list210[12]=t37;
t12=int_v_W1-int_v_p121;
t34=t15*t12;
t15=int_v_p121-int_v_r11;
t38=t15*t17;
t17=t38+t34;
int_v_list210[11]=t17;
t34=t12*t24;
t24=t15*t26;
t26=t24+t34;
int_v_list210[10]=t26;
t24=t12*t32;
t32=t4+t24;
t4=t15*t33;
t24=t4+t32;
int_v_list210[9]=t24;
t4=t11+t8;
t8=t1*t7;
t11=t31*t9;
t32=t11+t8;
t8=t1*t32;
t11=t8+t4;
t8=t1*t9;
t32=t31*t13;
t33=t32+t8;
int_v_list110[5]=t33;
t8=t31*t33;
t32=t8+t11;
int_v_list210[8]=t32;
t8=t1*int_v_list002[0];
t11=t31*int_v_list001[0];
t33=t11+t8;
t8=t2*t33;
t11=t14+t8;
t8=t19+t11;
t11=t1*t18;
t14=t10+t11;
t11=t31*t20;
t19=t11+t14;
t11=t1*t19;
t14=t11+t8;
t8=t1*t20;
t11=t5+t8;
t8=t31*t22;
t19=t8+t11;
int_v_list110[4]=t19;
t8=t31*t19;
t11=t8+t14;
int_v_list210[7]=t11;
t8=t1*t27;
t14=t31*t29;
t19=t14+t8;
t8=t1*t19;
t14=t28+t8;
t8=t1*t29;
t19=t31*t30;
t28=t19+t8;
int_v_list110[3]=t28;
t8=t31*t28;
t19=t8+t14;
int_v_list210[6]=t19;
t8=t12*t7;
t7=t15*t9;
t14=t7+t8;
t7=t1*t14;
t8=t12*t9;
t9=t15*t13;
t13=t9+t8;
int_v_list110[2]=t13;
t8=t31*t13;
t9=t8+t7;
int_v_list210[5]=t9;
t7=t12*t18;
t8=t15*t20;
t18=t8+t7;
t7=t1*t18;
t8=t12*int_v_list002[0];
t28=t15*int_v_list001[0];
t33=t28+t8;
t8=t2*t33;
t2=t8+t7;
t7=t12*t20;
t20=t15*t22;
t22=t20+t7;
int_v_list110[1]=t22;
t7=t31*t22;
t20=t7+t2;
int_v_list210[4]=t20;
t2=t12*t27;
t7=t10+t2;
t2=t15*t29;
t10=t2+t7;
t2=t1*t10;
t1=t12*t29;
t7=t5+t1;
t1=t15*t30;
t5=t1+t7;
int_v_list110[0]=t5;
t1=t31*t5;
t7=t1+t2;
int_v_list210[3]=t7;
t1=t12*t14;
t2=t4+t1;
t1=t15*t13;
t4=t1+t2;
int_v_list210[2]=t4;
t1=t12*t18;
t2=t21+t1;
t1=t15*t22;
t13=t1+t2;
int_v_list210[1]=t13;
t1=t23+t8;
t2=t6+t1;
t1=t12*t10;
t6=t1+t2;
t1=t15*t5;
t2=t1+t6;
int_v_list210[0]=t2;
return 1;}
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i1211AB.cc����������������������������������������������������0000644�0013352�0000144�00000006701�07713556646�020333� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i1211eAB(){
/* the cost is 117 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
t3=0.5*int_v_ooze;
t4=t3*t2;
t2=int_v_W0-int_v_p340;
t5=t2*int_v_list002[0];
t6=int_v_p340-int_v_r30;
double*restrictxx int_v_list001=int_v_list00[1];
t7=t6*int_v_list001[0];
t8=t7+t5;
t5=int_v_zeta34*int_v_ooze;
t7=int_v_oo2zeta12*t5;
t5=(-1)*t7;
t7=t5*t8;
t9=t7+t4;
t10=t2*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t11=t6*int_v_list000[0];
t12=t11+t10;
t10=int_v_oo2zeta12*t12;
t11=t10+t9;
t9=t3*int_v_list002[0];
double*restrictxx int_v_list003=int_v_list00[3];
t12=t2*int_v_list003[0];
t2=t6*int_v_list002[0];
t6=t2+t12;
t2=t1*t6;
t12=t2+t9;
t2=t1*t12;
t13=t2+t11;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t13;
t2=int_v_W2-int_v_p342;
t11=t2*int_v_list002[0];
t14=int_v_p342-int_v_r32;
t15=t14*int_v_list001[0];
t16=t15+t11;
t11=t5*t16;
t15=t2*int_v_list001[0];
t17=t14*int_v_list000[0];
t18=t17+t15;
t15=int_v_oo2zeta12*t18;
t17=t15+t11;
t18=t2*int_v_list003[0];
t2=t14*int_v_list002[0];
t14=t2+t18;
t2=t1*t14;
t18=t1*t2;
t19=t18+t17;
int_v_list210[16]=t19;
t18=int_v_W1-int_v_p341;
t20=t18*int_v_list002[0];
t21=int_v_p341-int_v_r31;
t22=t21*int_v_list001[0];
t23=t22+t20;
t20=t5*t23;
t5=t18*int_v_list001[0];
t22=t21*int_v_list000[0];
t24=t22+t5;
t5=int_v_oo2zeta12*t24;
t22=t5+t20;
t24=t18*int_v_list003[0];
t18=t21*int_v_list002[0];
t21=t18+t24;
t18=t1*t21;
t24=t1*t18;
t25=t24+t22;
int_v_list210[15]=t25;
t24=int_v_W2-int_v_p122;
t26=t24*t12;
int_v_list210[14]=t26;
t27=t24*t2;
t28=t4+t27;
int_v_list210[13]=t28;
t27=t24*t18;
int_v_list210[12]=t27;
t29=int_v_W1-int_v_p121;
t30=t12*t29;
int_v_list210[11]=t30;
t12=t29*t2;
int_v_list210[10]=t12;
t2=t29*t18;
t18=t4+t2;
int_v_list210[9]=t18;
t2=t10+t7;
t4=t24*t6;
t7=t24*t4;
t4=t7+t2;
int_v_list210[8]=t4;
t7=t24*int_v_list002[0];
t10=t3*t7;
t7=t11+t10;
t10=t15+t7;
t7=t24*t14;
t11=t9+t7;
t7=t24*t11;
t11=t7+t10;
int_v_list210[7]=t11;
t7=t24*t21;
t10=t24*t7;
t7=t22+t10;
int_v_list210[6]=t7;
t10=t29*t6;
t6=t24*t10;
int_v_list210[5]=t6;
t15=t29*t14;
t14=t24*t15;
t22=t29*int_v_list002[0];
t31=t3*t22;
t22=t31+t14;
int_v_list210[4]=t22;
t14=t29*t21;
t21=t9+t14;
t9=t24*t21;
int_v_list210[3]=t9;
t14=t29*t10;
t10=t2+t14;
int_v_list210[2]=t10;
t2=t29*t15;
t14=t17+t2;
int_v_list210[1]=t14;
t2=t20+t31;
t15=t5+t2;
t2=t29*t21;
t5=t2+t15;
int_v_list210[0]=t5;
t2=t3*int_v_list001[0];
t3=t1*t8;
t15=t3+t2;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list11=int_v_list1[1];
double*restrictxx int_v_list110=int_v_list11[0];
int_v_list110[8]=t15;
t3=t1*t16;
int_v_list110[7]=t3;
t17=t1*t23;
int_v_list110[6]=t17;
t1=t24*t8;
int_v_list110[5]=t1;
t20=t24*t16;
t21=t2+t20;
int_v_list110[4]=t21;
t20=t24*t23;
int_v_list110[3]=t20;
t24=t29*t8;
int_v_list110[2]=t24;
t8=t29*t16;
int_v_list110[1]=t8;
t16=t29*t23;
t23=t2+t16;
int_v_list110[0]=t23;
return 1;}
���������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i1212.cc������������������������������������������������������0000644�0013352�0000144�00000027423�07713556646�020135� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i1212(){
/* the cost is 603 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
t1=0.5*int_v_ooze;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
t3=int_v_W0-int_v_p340;
double*restrictxx int_v_list003=int_v_list00[3];
t4=t3*int_v_list003[0];
t5=int_v_p340-int_v_r30;
t6=t5*int_v_list002[0];
t7=t6+t4;
t4=int_v_W0-int_v_p120;
t6=t4*t7;
t8=t6+t2;
t6=t3*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t9=t5*int_v_list001[0];
t10=t9+t6;
t6=int_v_p120-int_v_r10;
t9=t6*t10;
t11=t9+t8;
t8=int_v_ooze*2;
t9=0.5*t8;
t8=t9*t11;
t12=int_v_zeta12*int_v_ooze;
t13=int_v_oo2zeta34*t12;
t12=t13*(-1);
t13=t12*int_v_list002[0];
t14=int_v_oo2zeta34*int_v_list001[0];
t15=t14+t13;
t13=t3*t7;
t14=t13+t15;
t13=t5*t10;
t16=t13+t14;
t13=int_v_zeta34*int_v_ooze;
t14=int_v_oo2zeta12*t13;
t13=(-1)*t14;
t14=t13*t16;
t17=t14+t8;
t8=t12*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t18=int_v_oo2zeta34*int_v_list000[0];
t19=t18+t8;
t8=t3*t10;
t18=t8+t19;
t8=t3*int_v_list001[0];
t20=t5*int_v_list000[0];
t21=t20+t8;
t8=t5*t21;
t20=t8+t18;
t8=int_v_oo2zeta12*t20;
t18=t8+t17;
t17=t9*t7;
t22=t12*int_v_list003[0];
t12=int_v_oo2zeta34*int_v_list002[0];
t23=t12+t22;
double*restrictxx int_v_list004=int_v_list00[4];
t12=t3*int_v_list004[0];
t22=t5*int_v_list003[0];
t24=t22+t12;
t12=t3*t24;
t3=t12+t23;
t12=t5*t7;
t5=t12+t3;
t3=t4*t5;
t12=t3+t17;
t3=t6*t16;
t17=t3+t12;
t3=t4*t17;
t12=t3+t18;
t3=t9*t10;
t18=t4*t16;
t22=t18+t3;
t3=t6*t20;
t18=t3+t22;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list12=int_v_list1[2];
double*restrictxx int_v_list120=int_v_list12[0];
int_v_list120[17]=t18;
t3=t6*t18;
t22=t3+t12;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list22=int_v_list2[2];
double*restrictxx int_v_list220=int_v_list22[0];
int_v_list220[35]=t22;
t3=int_v_W2-int_v_p342;
t12=t3*int_v_list003[0];
t25=int_v_p342-int_v_r32;
t26=t25*int_v_list002[0];
t27=t26+t12;
t12=t4*t27;
t26=t3*int_v_list002[0];
t28=t25*int_v_list001[0];
t29=t28+t26;
t26=t6*t29;
t28=t26+t12;
t12=t1*t28;
t26=t3*t7;
t30=t25*t10;
t31=t30+t26;
t26=t13*t31;
t30=t26+t12;
t32=t3*t10;
t33=t25*t21;
t34=t33+t32;
t32=int_v_oo2zeta12*t34;
t33=t32+t30;
t30=t1*t27;
t35=t3*t24;
t36=t25*t7;
t37=t36+t35;
t35=t4*t37;
t36=t35+t30;
t35=t6*t31;
t38=t35+t36;
t35=t4*t38;
t36=t35+t33;
t33=t3*t11;
t35=t1*int_v_list001[0];
t39=t4*t10;
t40=t39+t35;
t39=t6*t21;
t41=t39+t40;
double**restrictxx int_v_list11=int_v_list1[1];
double*restrictxx int_v_list110=int_v_list11[0];
int_v_list110[8]=t41;
t39=t25*t41;
t40=t39+t33;
int_v_list120[16]=t40;
t33=t6*t40;
t39=t33+t36;
int_v_list220[34]=t39;
t33=int_v_W1-int_v_p341;
t36=t33*int_v_list003[0];
t42=int_v_p341-int_v_r31;
t43=t42*int_v_list002[0];
t44=t43+t36;
t36=t4*t44;
t43=t33*int_v_list002[0];
t45=t42*int_v_list001[0];
t46=t45+t43;
t43=t6*t46;
t45=t43+t36;
t36=t1*t45;
t43=t33*t7;
t47=t42*t10;
t48=t47+t43;
t43=t13*t48;
t47=t43+t36;
t49=t33*t10;
t50=t42*t21;
t51=t50+t49;
t49=int_v_oo2zeta12*t51;
t50=t49+t47;
t47=t1*t44;
t52=t33*t24;
t24=t42*t7;
t53=t24+t52;
t24=t4*t53;
t52=t24+t47;
t24=t6*t48;
t54=t24+t52;
t24=t4*t54;
t52=t24+t50;
t24=t33*t11;
t50=t42*t41;
t55=t50+t24;
int_v_list120[15]=t55;
t24=t6*t55;
t50=t24+t52;
int_v_list220[33]=t50;
t24=t3*t27;
t52=t15+t24;
t24=t25*t29;
t56=t24+t52;
t24=t13*t56;
t52=t3*t29;
t57=t19+t52;
t52=t3*int_v_list001[0];
t58=t25*int_v_list000[0];
t59=t58+t52;
t52=t25*t59;
t58=t52+t57;
t52=int_v_oo2zeta12*t58;
t57=t52+t24;
t60=t3*int_v_list004[0];
t61=t25*int_v_list003[0];
t62=t61+t60;
t60=t3*t62;
t61=t23+t60;
t60=t25*t27;
t62=t60+t61;
t60=t4*t62;
t61=t6*t56;
t63=t61+t60;
t60=t4*t63;
t61=t60+t57;
t60=t4*t56;
t64=t6*t58;
t65=t64+t60;
int_v_list120[14]=t65;
t60=t6*t65;
t64=t60+t61;
int_v_list220[32]=t64;
t60=t3*t44;
t61=t25*t46;
t66=t61+t60;
t60=t13*t66;
t61=t3*t46;
t67=t33*int_v_list001[0];
t68=t42*int_v_list000[0];
t69=t68+t67;
t67=t25*t69;
t68=t67+t61;
t61=int_v_oo2zeta12*t68;
t67=t61+t60;
t70=t33*int_v_list004[0];
t71=t42*int_v_list003[0];
t72=t71+t70;
t70=t3*t72;
t71=t25*t44;
t73=t71+t70;
t70=t4*t73;
t71=t6*t66;
t74=t71+t70;
t70=t4*t74;
t71=t70+t67;
t67=t4*t66;
t70=t6*t68;
t75=t70+t67;
int_v_list120[13]=t75;
t67=t6*t75;
t70=t67+t71;
int_v_list220[31]=t70;
t67=t33*t44;
t71=t15+t67;
t15=t42*t46;
t67=t15+t71;
t15=t13*t67;
t71=t33*t46;
t76=t19+t71;
t19=t42*t69;
t71=t19+t76;
t19=int_v_oo2zeta12*t71;
t76=t19+t15;
t77=t33*t72;
t33=t23+t77;
t23=t42*t44;
t42=t23+t33;
t23=t4*t42;
t33=t6*t67;
t72=t33+t23;
t23=t4*t72;
t33=t23+t76;
t23=t4*t67;
t77=t6*t71;
t78=t77+t23;
int_v_list120[12]=t78;
t23=t6*t78;
t77=t23+t33;
int_v_list220[30]=t77;
t23=int_v_W2-int_v_p122;
t33=t23*t17;
t79=int_v_p122-int_v_r12;
t80=t79*t18;
t81=t80+t33;
int_v_list220[29]=t81;
t33=t1*t11;
t80=t23*t38;
t82=t80+t33;
t80=t79*t40;
t83=t80+t82;
int_v_list220[28]=t83;
t80=t23*t54;
t82=t79*t55;
t84=t82+t80;
int_v_list220[27]=t84;
t80=t9*t28;
t82=t23*t63;
t85=t82+t80;
t80=t79*t65;
t82=t80+t85;
int_v_list220[26]=t82;
t80=t23*t74;
t85=t36+t80;
t36=t79*t75;
t80=t36+t85;
int_v_list220[25]=t80;
t36=t23*t72;
t85=t79*t78;
t86=t85+t36;
int_v_list220[24]=t86;
t36=int_v_W1-int_v_p121;
t85=t17*t36;
t17=int_v_p121-int_v_r11;
t87=t17*t18;
t18=t87+t85;
int_v_list220[23]=t18;
t85=t36*t38;
t38=t17*t40;
t40=t38+t85;
int_v_list220[22]=t40;
t38=t36*t54;
t54=t33+t38;
t33=t17*t55;
t38=t33+t54;
int_v_list220[21]=t38;
t33=t36*t63;
t54=t17*t65;
t55=t54+t33;
int_v_list220[20]=t55;
t33=t36*t74;
t54=t12+t33;
t12=t17*t75;
t33=t12+t54;
int_v_list220[19]=t33;
t12=t9*t45;
t54=t36*t72;
t63=t54+t12;
t12=t17*t78;
t54=t12+t63;
int_v_list220[18]=t54;
t12=t8+t14;
t8=t23*t5;
t14=t79*t16;
t63=t14+t8;
t8=t23*t63;
t14=t8+t12;
t8=t23*t16;
t63=t79*t20;
t65=t63+t8;
int_v_list120[11]=t65;
t8=t79*t65;
t63=t8+t14;
int_v_list220[17]=t63;
t8=t23*t7;
t14=t79*t10;
t65=t14+t8;
t8=t1*t65;
t14=t26+t8;
t8=t32+t14;
t14=t23*t37;
t72=t1*t7;
t74=t72+t14;
t14=t79*t31;
t75=t14+t74;
t14=t23*t75;
t74=t14+t8;
t8=t23*t31;
t14=t1*t10;
t75=t14+t8;
t8=t79*t34;
t78=t8+t75;
int_v_list120[10]=t78;
t8=t79*t78;
t75=t8+t74;
int_v_list220[16]=t75;
t8=t49+t43;
t74=t23*t53;
t78=t79*t48;
t85=t78+t74;
t74=t23*t85;
t78=t74+t8;
t8=t23*t48;
t74=t79*t51;
t85=t74+t8;
int_v_list120[9]=t85;
t8=t79*t85;
t74=t8+t78;
int_v_list220[15]=t74;
t8=t23*t27;
t78=t2+t8;
t8=t79*t29;
t85=t8+t78;
t8=t9*t85;
t78=t24+t8;
t8=t52+t78;
t24=t9*t27;
t52=t23*t62;
t78=t52+t24;
t24=t79*t56;
t52=t24+t78;
t24=t23*t52;
t52=t24+t8;
t8=t9*t29;
t24=t23*t56;
t78=t24+t8;
t8=t79*t58;
t24=t8+t78;
int_v_list120[8]=t24;
t8=t79*t24;
t24=t8+t52;
int_v_list220[14]=t24;
t8=t23*t44;
t52=t79*t46;
t78=t52+t8;
t8=t1*t78;
t52=t60+t8;
t8=t61+t52;
t52=t23*t73;
t87=t47+t52;
t47=t79*t66;
t52=t47+t87;
t47=t23*t52;
t52=t47+t8;
t8=t23*t66;
t47=t1*t46;
t87=t47+t8;
t8=t79*t68;
t47=t8+t87;
int_v_list120[7]=t47;
t8=t79*t47;
t47=t8+t52;
int_v_list220[13]=t47;
t8=t23*t42;
t52=t79*t67;
t68=t52+t8;
t8=t23*t68;
t52=t76+t8;
t8=t23*t67;
t68=t79*t71;
t76=t68+t8;
int_v_list120[6]=t76;
t8=t79*t76;
t68=t8+t52;
int_v_list220[12]=t68;
t8=t36*t5;
t5=t17*t16;
t52=t5+t8;
t5=t23*t52;
t8=t36*t16;
t16=t17*t20;
t20=t16+t8;
int_v_list120[5]=t20;
t8=t79*t20;
t16=t8+t5;
int_v_list220[11]=t16;
t5=t36*t37;
t8=t17*t31;
t37=t8+t5;
t5=t23*t37;
t8=t36*t7;
t7=t17*t10;
t76=t7+t8;
t7=t1*t76;
t8=t7+t5;
t5=t36*t31;
t31=t17*t34;
t34=t31+t5;
int_v_list120[4]=t34;
t5=t79*t34;
t31=t5+t8;
int_v_list220[10]=t31;
t5=t36*t53;
t8=t72+t5;
t5=t17*t48;
t53=t5+t8;
t5=t23*t53;
t8=t36*t48;
t48=t14+t8;
t8=t17*t51;
t14=t8+t48;
int_v_list120[3]=t14;
t8=t79*t14;
t48=t8+t5;
int_v_list220[9]=t48;
t5=t36*t27;
t8=t17*t29;
t27=t8+t5;
t5=t9*t27;
t8=t36*t62;
t51=t17*t56;
t62=t51+t8;
t8=t23*t62;
t51=t8+t5;
t5=t36*t56;
t8=t17*t58;
t56=t8+t5;
int_v_list120[2]=t56;
t5=t79*t56;
t8=t5+t51;
int_v_list220[8]=t8;
t5=t36*t44;
t51=t2+t5;
t2=t17*t46;
t5=t2+t51;
t2=t1*t5;
t51=t36*t73;
t58=t30+t51;
t30=t17*t66;
t51=t30+t58;
t30=t23*t51;
t58=t30+t2;
t2=t3*t5;
t3=t36*t46;
t30=t35+t3;
t3=t17*t69;
t66=t3+t30;
int_v_list110[0]=t66;
t3=t25*t66;
t25=t3+t2;
int_v_list120[1]=t25;
t2=t79*t25;
t3=t2+t58;
int_v_list220[7]=t3;
t2=t9*t44;
t30=t36*t42;
t42=t30+t2;
t2=t17*t67;
t30=t2+t42;
t2=t23*t30;
t42=t9*t46;
t44=t36*t67;
t58=t44+t42;
t42=t17*t71;
t44=t42+t58;
int_v_list120[0]=t44;
t42=t79*t44;
t58=t42+t2;
int_v_list220[6]=t58;
t2=t36*t52;
t42=t12+t2;
t2=t17*t20;
t12=t2+t42;
int_v_list220[5]=t12;
t2=t32+t26;
t20=t36*t37;
t26=t20+t2;
t2=t17*t34;
t20=t2+t26;
int_v_list220[4]=t20;
t2=t43+t7;
t7=t49+t2;
t2=t36*t53;
t26=t2+t7;
t2=t17*t14;
t7=t2+t26;
int_v_list220[3]=t7;
t2=t36*t62;
t14=t57+t2;
t2=t17*t56;
t26=t2+t14;
int_v_list220[2]=t26;
t2=t1*t27;
t14=t60+t2;
t2=t61+t14;
t14=t36*t51;
t32=t14+t2;
t2=t17*t25;
t14=t2+t32;
int_v_list220[1]=t14;
t2=t9*t5;
t9=t15+t2;
t2=t19+t9;
t9=t36*t30;
t15=t9+t2;
t2=t17*t44;
t9=t2+t15;
int_v_list220[0]=t9;
t2=t4*int_v_list002[0];
t15=t6*int_v_list001[0];
t19=t15+t2;
t2=t1*t19;
t15=t13*t10;
t19=t15+t2;
t25=int_v_oo2zeta12*t21;
t30=t25+t19;
t19=t4*t11;
t32=t19+t30;
t19=t6*t41;
t30=t19+t32;
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t30;
t19=t13*t29;
t32=int_v_oo2zeta12*t59;
t34=t32+t19;
t37=t4*t28;
t42=t37+t34;
t37=t4*t29;
t43=t6*t59;
t44=t43+t37;
int_v_list110[7]=t44;
t37=t6*t44;
t43=t37+t42;
int_v_list210[16]=t43;
t37=t13*t46;
t13=int_v_oo2zeta12*t69;
t42=t13+t37;
t49=t4*t45;
t51=t49+t42;
t49=t4*t46;
t4=t6*t69;
t52=t4+t49;
int_v_list110[6]=t52;
t4=t6*t52;
t6=t4+t51;
int_v_list210[15]=t6;
t4=t23*t11;
t49=t79*t41;
t51=t49+t4;
int_v_list210[14]=t51;
t4=t23*t28;
t49=t2+t4;
t4=t79*t44;
t53=t4+t49;
int_v_list210[13]=t53;
t4=t23*t45;
t49=t79*t52;
t56=t49+t4;
int_v_list210[12]=t56;
t4=t36*t11;
t11=t17*t41;
t41=t11+t4;
int_v_list210[11]=t41;
t4=t36*t28;
t11=t17*t44;
t28=t11+t4;
int_v_list210[10]=t28;
t4=t36*t45;
t11=t2+t4;
t2=t17*t52;
t4=t2+t11;
int_v_list210[9]=t4;
t2=t25+t15;
t11=t23*t65;
t15=t11+t2;
t11=t23*t10;
t25=t79*t21;
t44=t25+t11;
int_v_list110[5]=t44;
t11=t79*t44;
t25=t11+t15;
int_v_list210[8]=t25;
t11=t23*int_v_list002[0];
t15=t79*int_v_list001[0];
t44=t15+t11;
t11=t1*t44;
t15=t19+t11;
t11=t32+t15;
t15=t23*t85;
t19=t15+t11;
t11=t23*t29;
t15=t35+t11;
t11=t79*t59;
t32=t11+t15;
int_v_list110[4]=t32;
t11=t79*t32;
t15=t11+t19;
int_v_list210[7]=t15;
t11=t23*t78;
t19=t42+t11;
t11=t23*t46;
t32=t79*t69;
t35=t32+t11;
int_v_list110[3]=t35;
t11=t79*t35;
t32=t11+t19;
int_v_list210[6]=t32;
t11=t23*t76;
t19=t36*t10;
t10=t17*t21;
t21=t10+t19;
int_v_list110[2]=t21;
t10=t79*t21;
t19=t10+t11;
int_v_list210[5]=t19;
t10=t23*t27;
t11=t36*int_v_list002[0];
t35=t17*int_v_list001[0];
t42=t35+t11;
t11=t1*t42;
t1=t11+t10;
t10=t36*t29;
t29=t17*t59;
t35=t29+t10;
int_v_list110[1]=t35;
t10=t79*t35;
t29=t10+t1;
int_v_list210[4]=t29;
t1=t23*t5;
t10=t79*t66;
t23=t10+t1;
int_v_list210[3]=t23;
t1=t36*t76;
t10=t2+t1;
t1=t17*t21;
t2=t1+t10;
int_v_list210[2]=t2;
t1=t36*t27;
t10=t34+t1;
t1=t17*t35;
t21=t1+t10;
int_v_list210[1]=t21;
t1=t37+t11;
t10=t13+t1;
t1=t36*t5;
t5=t1+t10;
t1=t17*t66;
t10=t1+t5;
int_v_list210[0]=t10;
return 1;}
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i1212AB.cc����������������������������������������������������0000644�0013352�0000144�00000022103�07713556646�020326� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i1212eAB(){
/* the cost is 382 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
t1=0.5*int_v_ooze;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
t3=int_v_W0-int_v_p340;
double*restrictxx int_v_list003=int_v_list00[3];
t4=t3*int_v_list003[0];
t5=int_v_p340-int_v_r30;
t6=t5*int_v_list002[0];
t7=t6+t4;
t4=int_v_W0-int_v_p120;
t6=t4*t7;
t8=t6+t2;
t6=int_v_ooze*2;
t9=0.5*t6;
t6=t9*t8;
t10=int_v_zeta12*int_v_ooze;
t11=int_v_oo2zeta34*t10;
t10=t11*(-1);
t11=t10*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t12=int_v_oo2zeta34*int_v_list001[0];
t13=t12+t11;
t11=t3*t7;
t12=t11+t13;
t11=t3*int_v_list002[0];
t14=t5*int_v_list001[0];
t15=t14+t11;
t11=t5*t15;
t14=t11+t12;
t11=int_v_zeta34*int_v_ooze;
t12=int_v_oo2zeta12*t11;
t11=(-1)*t12;
t12=t11*t14;
t16=t12+t6;
t6=t10*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t17=int_v_oo2zeta34*int_v_list000[0];
t18=t17+t6;
t6=t3*t15;
t17=t6+t18;
t6=t3*int_v_list001[0];
t19=t5*int_v_list000[0];
t20=t19+t6;
t6=t5*t20;
t19=t6+t17;
t6=int_v_oo2zeta12*t19;
t17=t6+t16;
t16=t9*t7;
t19=t10*int_v_list003[0];
t10=int_v_oo2zeta34*int_v_list002[0];
t21=t10+t19;
double*restrictxx int_v_list004=int_v_list00[4];
t10=t3*int_v_list004[0];
t19=t5*int_v_list003[0];
t22=t19+t10;
t10=t3*t22;
t3=t10+t21;
t10=t5*t7;
t5=t10+t3;
t3=t4*t5;
t10=t3+t16;
t3=t4*t10;
t16=t3+t17;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list22=int_v_list2[2];
double*restrictxx int_v_list220=int_v_list22[0];
int_v_list220[35]=t16;
t3=int_v_W2-int_v_p342;
t17=t3*int_v_list003[0];
t19=int_v_p342-int_v_r32;
t23=t19*int_v_list002[0];
t24=t23+t17;
t17=t4*t24;
t23=t1*t17;
t25=t3*t7;
t26=t19*t15;
t27=t26+t25;
t25=t11*t27;
t26=t25+t23;
t28=t3*t15;
t29=t19*t20;
t30=t29+t28;
t28=int_v_oo2zeta12*t30;
t29=t28+t26;
t26=t1*t24;
t30=t3*t22;
t31=t19*t7;
t32=t31+t30;
t30=t4*t32;
t31=t30+t26;
t30=t4*t31;
t33=t30+t29;
int_v_list220[34]=t33;
t29=int_v_W1-int_v_p341;
t30=t29*int_v_list003[0];
t34=int_v_p341-int_v_r31;
t35=t34*int_v_list002[0];
t36=t35+t30;
t30=t4*t36;
t35=t1*t30;
t37=t29*t7;
t38=t34*t15;
t39=t38+t37;
t37=t11*t39;
t38=t37+t35;
t40=t29*t15;
t41=t34*t20;
t42=t41+t40;
t40=int_v_oo2zeta12*t42;
t41=t40+t38;
t38=t1*t36;
t42=t29*t22;
t22=t34*t7;
t43=t22+t42;
t22=t4*t43;
t42=t22+t38;
t22=t4*t42;
t44=t22+t41;
int_v_list220[33]=t44;
t22=t3*t24;
t41=t13+t22;
t22=t3*int_v_list002[0];
t45=t19*int_v_list001[0];
t46=t45+t22;
t22=t19*t46;
t45=t22+t41;
t22=t11*t45;
t41=t3*t46;
t47=t18+t41;
t41=t3*int_v_list001[0];
t48=t19*int_v_list000[0];
t49=t48+t41;
t41=t19*t49;
t48=t41+t47;
t41=int_v_oo2zeta12*t48;
t47=t41+t22;
t48=t3*int_v_list004[0];
t50=t19*int_v_list003[0];
t51=t50+t48;
t48=t3*t51;
t50=t21+t48;
t48=t19*t24;
t51=t48+t50;
t48=t4*t51;
t50=t4*t48;
t52=t50+t47;
int_v_list220[32]=t52;
t50=t3*t36;
t53=t29*int_v_list002[0];
t54=t34*int_v_list001[0];
t55=t54+t53;
t53=t19*t55;
t54=t53+t50;
t50=t11*t54;
t53=t3*t55;
t56=t29*int_v_list001[0];
t57=t34*int_v_list000[0];
t58=t57+t56;
t56=t19*t58;
t57=t56+t53;
t53=int_v_oo2zeta12*t57;
t56=t53+t50;
t57=t29*int_v_list004[0];
t59=t34*int_v_list003[0];
t60=t59+t57;
t57=t3*t60;
t3=t19*t36;
t19=t3+t57;
t3=t4*t19;
t57=t4*t3;
t59=t57+t56;
int_v_list220[31]=t59;
t56=t29*t36;
t57=t13+t56;
t13=t34*t55;
t56=t13+t57;
t13=t11*t56;
t57=t29*t55;
t61=t18+t57;
t18=t34*t58;
t57=t18+t61;
t18=int_v_oo2zeta12*t57;
t57=t18+t13;
t61=t29*t60;
t29=t21+t61;
t21=t34*t36;
t34=t21+t29;
t21=t4*t34;
t29=t4*t21;
t60=t29+t57;
int_v_list220[30]=t60;
t29=int_v_W2-int_v_p122;
t61=t29*t10;
int_v_list220[29]=t61;
t62=t1*t8;
t63=t29*t31;
t64=t63+t62;
int_v_list220[28]=t64;
t63=t29*t42;
int_v_list220[27]=t63;
t65=t9*t17;
t66=t29*t48;
t67=t66+t65;
int_v_list220[26]=t67;
t65=t29*t3;
t66=t35+t65;
int_v_list220[25]=t66;
t35=t29*t21;
int_v_list220[24]=t35;
t65=int_v_W1-int_v_p121;
t68=t10*t65;
int_v_list220[23]=t68;
t10=t65*t31;
int_v_list220[22]=t10;
t31=t65*t42;
t42=t62+t31;
int_v_list220[21]=t42;
t31=t65*t48;
int_v_list220[20]=t31;
t48=t65*t3;
t3=t23+t48;
int_v_list220[19]=t3;
t23=t9*t30;
t48=t65*t21;
t21=t48+t23;
int_v_list220[18]=t21;
t23=t6+t12;
t6=t29*t5;
t12=t29*t6;
t6=t12+t23;
int_v_list220[17]=t6;
t12=t29*t7;
t48=t1*t12;
t62=t25+t48;
t48=t28+t62;
t62=t29*t32;
t69=t1*t7;
t70=t69+t62;
t62=t29*t70;
t70=t62+t48;
int_v_list220[16]=t70;
t48=t40+t37;
t62=t29*t43;
t71=t29*t62;
t62=t71+t48;
int_v_list220[15]=t62;
t48=t29*t24;
t71=t2+t48;
t48=t9*t71;
t72=t22+t48;
t22=t41+t72;
t41=t9*t24;
t48=t29*t51;
t72=t48+t41;
t41=t29*t72;
t48=t41+t22;
int_v_list220[14]=t48;
t22=t29*t36;
t41=t1*t22;
t72=t50+t41;
t41=t53+t72;
t72=t29*t19;
t73=t38+t72;
t38=t29*t73;
t72=t38+t41;
int_v_list220[13]=t72;
t38=t29*t34;
t41=t29*t38;
t38=t57+t41;
int_v_list220[12]=t38;
t41=t65*t5;
t5=t29*t41;
int_v_list220[11]=t5;
t57=t65*t32;
t32=t29*t57;
t73=t65*t7;
t7=t1*t73;
t74=t7+t32;
int_v_list220[10]=t74;
t32=t65*t43;
t43=t69+t32;
t32=t29*t43;
int_v_list220[9]=t32;
t69=t65*t24;
t24=t9*t69;
t75=t65*t51;
t51=t29*t75;
t76=t51+t24;
int_v_list220[8]=t76;
t24=t65*t36;
t51=t2+t24;
t2=t1*t51;
t24=t65*t19;
t19=t26+t24;
t24=t29*t19;
t26=t24+t2;
int_v_list220[7]=t26;
t2=t9*t36;
t24=t65*t34;
t34=t24+t2;
t2=t29*t34;
int_v_list220[6]=t2;
t24=t65*t41;
t36=t23+t24;
int_v_list220[5]=t36;
t23=t28+t25;
t24=t65*t57;
t25=t24+t23;
int_v_list220[4]=t25;
t23=t37+t7;
t7=t40+t23;
t23=t65*t43;
t24=t23+t7;
int_v_list220[3]=t24;
t7=t65*t75;
t23=t47+t7;
int_v_list220[2]=t23;
t7=t1*t69;
t28=t50+t7;
t7=t53+t28;
t28=t65*t19;
t19=t28+t7;
int_v_list220[1]=t19;
t7=t9*t51;
t28=t13+t7;
t7=t18+t28;
t13=t65*t34;
t18=t13+t7;
int_v_list220[0]=t18;
t7=t4*int_v_list002[0];
t13=t1*t7;
t7=t11*t15;
t28=t7+t13;
t34=int_v_oo2zeta12*t20;
t20=t34+t28;
t28=t4*t8;
t37=t28+t20;
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t37;
t20=t11*t46;
t28=int_v_oo2zeta12*t49;
t40=t28+t20;
t41=t4*t17;
t43=t41+t40;
int_v_list210[16]=t43;
t41=t11*t55;
t11=int_v_oo2zeta12*t58;
t47=t11+t41;
t49=t4*t30;
t50=t49+t47;
int_v_list210[15]=t50;
t49=t29*t8;
int_v_list210[14]=t49;
t53=t29*t17;
t57=t13+t53;
int_v_list210[13]=t57;
t53=t29*t30;
int_v_list210[12]=t53;
t58=t65*t8;
int_v_list210[11]=t58;
t8=t65*t17;
int_v_list210[10]=t8;
t17=t65*t30;
t30=t13+t17;
int_v_list210[9]=t30;
t13=t34+t7;
t7=t29*t12;
t12=t7+t13;
int_v_list210[8]=t12;
t7=t29*int_v_list002[0];
t17=t1*t7;
t7=t20+t17;
t17=t28+t7;
t7=t29*t71;
t20=t7+t17;
int_v_list210[7]=t20;
t7=t29*t22;
t17=t47+t7;
int_v_list210[6]=t17;
t7=t29*t73;
int_v_list210[5]=t7;
t22=t29*t69;
t28=t65*int_v_list002[0];
t34=t1*t28;
t28=t34+t22;
int_v_list210[4]=t28;
t22=t29*t51;
int_v_list210[3]=t22;
t47=t65*t73;
t71=t13+t47;
int_v_list210[2]=t71;
t13=t65*t69;
t47=t40+t13;
int_v_list210[1]=t47;
t13=t41+t34;
t34=t11+t13;
t11=t65*t51;
t13=t11+t34;
int_v_list210[0]=t13;
t11=t9*t15;
t34=t4*t14;
t40=t34+t11;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list12=int_v_list1[2];
double*restrictxx int_v_list120=int_v_list12[0];
int_v_list120[17]=t40;
t11=t1*t46;
t34=t4*t27;
t41=t34+t11;
int_v_list120[16]=t41;
t34=t1*t55;
t51=t4*t39;
t69=t51+t34;
int_v_list120[15]=t69;
t51=t4*t45;
int_v_list120[14]=t51;
t73=t4*t54;
int_v_list120[13]=t73;
t75=t4*t56;
int_v_list120[12]=t75;
t77=t29*t14;
int_v_list120[11]=t77;
t78=t29*t27;
t79=t1*t15;
t80=t79+t78;
int_v_list120[10]=t80;
t78=t29*t39;
int_v_list120[9]=t78;
t81=t9*t46;
t82=t29*t45;
t83=t82+t81;
int_v_list120[8]=t83;
t81=t29*t54;
t82=t34+t81;
int_v_list120[7]=t82;
t34=t29*t56;
int_v_list120[6]=t34;
t81=t65*t14;
int_v_list120[5]=t81;
t14=t65*t27;
int_v_list120[4]=t14;
t27=t65*t39;
t39=t79+t27;
int_v_list120[3]=t39;
t27=t65*t45;
int_v_list120[2]=t27;
t45=t65*t54;
t54=t11+t45;
int_v_list120[1]=t54;
t11=t9*t55;
t9=t65*t56;
t45=t9+t11;
int_v_list120[0]=t45;
t9=t1*int_v_list001[0];
t1=t4*t15;
t11=t1+t9;
double**restrictxx int_v_list11=int_v_list1[1];
double*restrictxx int_v_list110=int_v_list11[0];
int_v_list110[8]=t11;
t1=t4*t46;
int_v_list110[7]=t1;
t56=t4*t55;
int_v_list110[6]=t56;
t4=t29*t15;
int_v_list110[5]=t4;
t79=t29*t46;
t84=t9+t79;
int_v_list110[4]=t84;
t79=t29*t55;
int_v_list110[3]=t79;
t29=t65*t15;
int_v_list110[2]=t29;
t15=t65*t46;
int_v_list110[1]=t15;
t46=t65*t55;
t55=t9+t46;
int_v_list110[0]=t55;
return 1;}
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i1222.cc������������������������������������������������������0000644�0013352�0000144�00000022352�07713556646�020132� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i1222(){
/* the cost is 483 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
t1=0.5*int_v_ooze;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
t3=int_v_W0-int_v_p340;
double*restrictxx int_v_list003=int_v_list00[3];
t4=t3*int_v_list003[0];
t5=int_v_p340-int_v_r30;
t6=t5*int_v_list002[0];
t7=t6+t4;
t4=int_v_W0-int_v_p120;
t6=t4*t7;
t8=t6+t2;
t6=t3*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t9=t5*int_v_list001[0];
t10=t9+t6;
t6=int_v_p120-int_v_r10;
t9=t6*t10;
t11=t9+t8;
t8=int_v_ooze*2;
t9=0.5*t8;
t8=t9*t11;
t12=int_v_zeta12*int_v_ooze;
t13=int_v_oo2zeta34*t12;
t12=t13*(-1);
t13=t12*int_v_list002[0];
t14=int_v_oo2zeta34*int_v_list001[0];
t15=t14+t13;
t13=t3*t7;
t14=t13+t15;
t13=t5*t10;
t16=t13+t14;
t13=int_v_zeta34*int_v_ooze;
t14=int_v_oo2zeta12*t13;
t13=(-1)*t14;
t14=t13*t16;
t17=t14+t8;
t8=t12*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t18=int_v_oo2zeta34*int_v_list000[0];
t19=t18+t8;
t8=t3*t10;
t18=t8+t19;
t8=t3*int_v_list001[0];
t20=t5*int_v_list000[0];
t21=t20+t8;
t8=t5*t21;
t20=t8+t18;
t8=int_v_oo2zeta12*t20;
t18=t8+t17;
t17=t9*t7;
t22=t12*int_v_list003[0];
t12=int_v_oo2zeta34*int_v_list002[0];
t23=t12+t22;
double*restrictxx int_v_list004=int_v_list00[4];
t12=t3*int_v_list004[0];
t22=t5*int_v_list003[0];
t24=t22+t12;
t12=t3*t24;
t3=t12+t23;
t12=t5*t7;
t5=t12+t3;
t3=t4*t5;
t12=t3+t17;
t3=t6*t16;
t17=t3+t12;
t3=t4*t17;
t12=t3+t18;
t3=t9*t10;
t18=t4*t16;
t22=t18+t3;
t3=t6*t20;
t18=t3+t22;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list12=int_v_list1[2];
double*restrictxx int_v_list120=int_v_list12[0];
int_v_list120[17]=t18;
t3=t6*t18;
t22=t3+t12;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list22=int_v_list2[2];
double*restrictxx int_v_list220=int_v_list22[0];
int_v_list220[35]=t22;
t3=int_v_W2-int_v_p342;
t12=t3*int_v_list003[0];
t25=int_v_p342-int_v_r32;
t26=t25*int_v_list002[0];
t27=t26+t12;
t12=t4*t27;
t26=t3*int_v_list002[0];
t28=t25*int_v_list001[0];
t29=t28+t26;
t26=t6*t29;
t28=t26+t12;
t12=t1*t28;
t26=t3*t7;
t30=t25*t10;
t31=t30+t26;
t26=t13*t31;
t30=t26+t12;
t32=t3*t10;
t33=t25*t21;
t34=t33+t32;
t32=int_v_oo2zeta12*t34;
t33=t32+t30;
t30=t1*t27;
t35=t3*t24;
t36=t25*t7;
t37=t36+t35;
t35=t4*t37;
t36=t35+t30;
t35=t6*t31;
t38=t35+t36;
t35=t4*t38;
t36=t35+t33;
t33=t1*t29;
t35=t4*t31;
t39=t35+t33;
t35=t6*t34;
t40=t35+t39;
int_v_list120[16]=t40;
t35=t6*t40;
t39=t35+t36;
int_v_list220[34]=t39;
t35=int_v_W1-int_v_p341;
t36=t35*int_v_list003[0];
t41=int_v_p341-int_v_r31;
t42=t41*int_v_list002[0];
t43=t42+t36;
t36=t4*t43;
t42=t41*int_v_list001[0];
t44=t35*int_v_list002[0];
t45=t44+t42;
t42=t6*t45;
t44=t42+t36;
t36=t1*t44;
t42=t35*t7;
t46=t41*t10;
t47=t46+t42;
t42=t13*t47;
t46=t42+t36;
t48=t35*t10;
t49=t41*t21;
t21=t49+t48;
t48=int_v_oo2zeta12*t21;
t49=t48+t46;
t46=t1*t43;
t50=t35*t24;
t24=t41*t7;
t51=t24+t50;
t24=t4*t51;
t50=t24+t46;
t24=t6*t47;
t52=t24+t50;
t24=t4*t52;
t50=t24+t49;
t24=t1*t45;
t49=t4*t47;
t53=t49+t24;
t49=t6*t21;
t54=t49+t53;
int_v_list120[15]=t54;
t49=t6*t54;
t53=t49+t50;
int_v_list220[33]=t53;
t49=t3*t27;
t50=t15+t49;
t49=t25*t29;
t55=t49+t50;
t49=t13*t55;
t50=t3*t29;
t56=t19+t50;
t50=t3*int_v_list001[0];
t57=t25*int_v_list000[0];
t58=t57+t50;
t50=t25*t58;
t57=t50+t56;
t50=int_v_oo2zeta12*t57;
t56=t50+t49;
t58=t3*int_v_list004[0];
t59=t25*int_v_list003[0];
t60=t59+t58;
t58=t3*t60;
t59=t23+t58;
t58=t25*t27;
t60=t58+t59;
t58=t4*t60;
t59=t6*t55;
t61=t59+t58;
t58=t4*t61;
t59=t58+t56;
t58=t4*t55;
t62=t6*t57;
t63=t62+t58;
int_v_list120[14]=t63;
t58=t6*t63;
t62=t58+t59;
int_v_list220[32]=t62;
t58=t3*t43;
t59=t25*t45;
t64=t59+t58;
t58=t13*t64;
t59=t3*t45;
t65=t35*int_v_list001[0];
t66=t41*int_v_list000[0];
t67=t66+t65;
t65=t25*t67;
t66=t65+t59;
t59=int_v_oo2zeta12*t66;
t65=t59+t58;
t68=t35*int_v_list004[0];
t69=t41*int_v_list003[0];
t70=t69+t68;
t68=t3*t70;
t3=t25*t43;
t25=t3+t68;
t3=t4*t25;
t68=t6*t64;
t69=t68+t3;
t3=t4*t69;
t68=t3+t65;
t3=t4*t64;
t65=t6*t66;
t71=t65+t3;
int_v_list120[13]=t71;
t3=t6*t71;
t65=t3+t68;
int_v_list220[31]=t65;
t3=t35*t43;
t68=t15+t3;
t3=t41*t45;
t15=t3+t68;
t3=t13*t15;
t13=t35*t45;
t68=t19+t13;
t13=t41*t67;
t19=t13+t68;
t13=int_v_oo2zeta12*t19;
t67=t13+t3;
t68=t35*t70;
t35=t23+t68;
t23=t41*t43;
t41=t23+t35;
t23=t4*t41;
t35=t6*t15;
t68=t35+t23;
t23=t4*t68;
t35=t23+t67;
t23=t4*t15;
t4=t6*t19;
t70=t4+t23;
int_v_list120[12]=t70;
t4=t6*t70;
t6=t4+t35;
int_v_list220[30]=t6;
t4=int_v_W2-int_v_p122;
t23=t4*t17;
t35=int_v_p122-int_v_r12;
t72=t35*t18;
t73=t72+t23;
int_v_list220[29]=t73;
t23=t1*t11;
t11=t4*t38;
t72=t11+t23;
t11=t35*t40;
t74=t11+t72;
int_v_list220[28]=t74;
t11=t4*t52;
t72=t35*t54;
t75=t72+t11;
int_v_list220[27]=t75;
t11=t9*t28;
t28=t4*t61;
t72=t28+t11;
t11=t35*t63;
t28=t11+t72;
int_v_list220[26]=t28;
t11=t4*t69;
t72=t36+t11;
t11=t35*t71;
t36=t11+t72;
int_v_list220[25]=t36;
t11=t4*t68;
t72=t35*t70;
t76=t72+t11;
int_v_list220[24]=t76;
t11=int_v_W1-int_v_p121;
t72=t17*t11;
t17=int_v_p121-int_v_r11;
t77=t17*t18;
t18=t77+t72;
int_v_list220[23]=t18;
t72=t11*t38;
t38=t17*t40;
t40=t38+t72;
int_v_list220[22]=t40;
t38=t11*t52;
t52=t23+t38;
t23=t17*t54;
t38=t23+t52;
int_v_list220[21]=t38;
t23=t11*t61;
t52=t17*t63;
t54=t52+t23;
int_v_list220[20]=t54;
t23=t11*t69;
t52=t12+t23;
t12=t17*t71;
t23=t12+t52;
int_v_list220[19]=t23;
t12=t9*t44;
t44=t11*t68;
t52=t44+t12;
t12=t17*t70;
t44=t12+t52;
int_v_list220[18]=t44;
t12=t8+t14;
t8=t4*t5;
t14=t35*t16;
t52=t14+t8;
t8=t4*t52;
t14=t8+t12;
t8=t4*t16;
t52=t35*t20;
t61=t52+t8;
int_v_list120[11]=t61;
t8=t35*t61;
t52=t8+t14;
int_v_list220[17]=t52;
t8=t4*t7;
t14=t35*t10;
t61=t14+t8;
t8=t1*t61;
t14=t26+t8;
t8=t32+t14;
t14=t4*t37;
t61=t1*t7;
t63=t61+t14;
t14=t35*t31;
t68=t14+t63;
t14=t4*t68;
t63=t14+t8;
t8=t4*t31;
t14=t1*t10;
t68=t14+t8;
t8=t35*t34;
t69=t8+t68;
int_v_list120[10]=t69;
t8=t35*t69;
t68=t8+t63;
int_v_list220[16]=t68;
t8=t48+t42;
t63=t4*t51;
t69=t35*t47;
t70=t69+t63;
t63=t4*t70;
t69=t63+t8;
t8=t4*t47;
t63=t35*t21;
t70=t63+t8;
int_v_list120[9]=t70;
t8=t35*t70;
t63=t8+t69;
int_v_list220[15]=t63;
t8=t4*t27;
t69=t2+t8;
t8=t35*t29;
t70=t8+t69;
t8=t9*t70;
t69=t49+t8;
t8=t50+t69;
t49=t9*t27;
t50=t4*t60;
t69=t50+t49;
t49=t35*t55;
t50=t49+t69;
t49=t4*t50;
t50=t49+t8;
t8=t9*t29;
t49=t4*t55;
t69=t49+t8;
t8=t35*t57;
t49=t8+t69;
int_v_list120[8]=t49;
t8=t35*t49;
t49=t8+t50;
int_v_list220[14]=t49;
t8=t4*t43;
t50=t35*t45;
t69=t50+t8;
t8=t1*t69;
t50=t58+t8;
t8=t59+t50;
t50=t4*t25;
t69=t46+t50;
t46=t35*t64;
t50=t46+t69;
t46=t4*t50;
t50=t46+t8;
t8=t4*t64;
t46=t24+t8;
t8=t35*t66;
t24=t8+t46;
int_v_list120[7]=t24;
t8=t35*t24;
t24=t8+t50;
int_v_list220[13]=t24;
t8=t4*t41;
t46=t35*t15;
t50=t46+t8;
t8=t4*t50;
t46=t67+t8;
t8=t4*t15;
t50=t35*t19;
t67=t50+t8;
int_v_list120[6]=t67;
t8=t35*t67;
t50=t8+t46;
int_v_list220[12]=t50;
t8=t11*t5;
t5=t17*t16;
t46=t5+t8;
t5=t4*t46;
t8=t11*t16;
t16=t17*t20;
t20=t16+t8;
int_v_list120[5]=t20;
t8=t35*t20;
t16=t8+t5;
int_v_list220[11]=t16;
t5=t11*t37;
t8=t17*t31;
t37=t8+t5;
t5=t4*t37;
t8=t11*t7;
t7=t17*t10;
t10=t7+t8;
t7=t1*t10;
t8=t7+t5;
t5=t11*t31;
t10=t17*t34;
t31=t10+t5;
int_v_list120[4]=t31;
t5=t35*t31;
t10=t5+t8;
int_v_list220[10]=t10;
t5=t11*t51;
t8=t61+t5;
t5=t17*t47;
t34=t5+t8;
t5=t4*t34;
t8=t11*t47;
t47=t14+t8;
t8=t17*t21;
t14=t8+t47;
int_v_list120[3]=t14;
t8=t35*t14;
t21=t8+t5;
int_v_list220[9]=t21;
t5=t11*t27;
t8=t17*t29;
t27=t8+t5;
t5=t9*t27;
t8=t11*t60;
t29=t17*t55;
t47=t29+t8;
t8=t4*t47;
t29=t8+t5;
t5=t11*t55;
t8=t17*t57;
t51=t8+t5;
int_v_list120[2]=t51;
t5=t35*t51;
t8=t5+t29;
int_v_list220[8]=t8;
t5=t11*t43;
t29=t2+t5;
t2=t17*t45;
t5=t2+t29;
t2=t1*t5;
t29=t11*t25;
t25=t30+t29;
t29=t17*t64;
t30=t29+t25;
t25=t4*t30;
t29=t25+t2;
t2=t11*t64;
t25=t33+t2;
t2=t17*t66;
t33=t2+t25;
int_v_list120[1]=t33;
t2=t35*t33;
t25=t2+t29;
int_v_list220[7]=t25;
t2=t9*t43;
t29=t11*t41;
t41=t29+t2;
t2=t17*t15;
t29=t2+t41;
t2=t4*t29;
t4=t9*t45;
t41=t11*t15;
t15=t41+t4;
t4=t17*t19;
t19=t4+t15;
int_v_list120[0]=t19;
t4=t35*t19;
t15=t4+t2;
int_v_list220[6]=t15;
t2=t11*t46;
t4=t12+t2;
t2=t17*t20;
t12=t2+t4;
int_v_list220[5]=t12;
t2=t32+t26;
t4=t11*t37;
t20=t4+t2;
t2=t17*t31;
t4=t2+t20;
int_v_list220[4]=t4;
t2=t42+t7;
t7=t48+t2;
t2=t11*t34;
t20=t2+t7;
t2=t17*t14;
t7=t2+t20;
int_v_list220[3]=t7;
t2=t11*t47;
t14=t56+t2;
t2=t17*t51;
t20=t2+t14;
int_v_list220[2]=t20;
t2=t1*t27;
t1=t58+t2;
t2=t59+t1;
t1=t11*t30;
t14=t1+t2;
t1=t17*t33;
t2=t1+t14;
int_v_list220[1]=t2;
t1=t9*t5;
t5=t3+t1;
t1=t13+t5;
t3=t11*t29;
t5=t3+t1;
t1=t17*t19;
t3=t1+t5;
int_v_list220[0]=t3;
return 1;}
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i1222AB.cc����������������������������������������������������0000644�0013352�0000144�00000016307�07713556646�020340� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i1222eAB(){
/* the cost is 318 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
t1=0.5*int_v_ooze;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
t3=int_v_W0-int_v_p340;
double*restrictxx int_v_list003=int_v_list00[3];
t4=t3*int_v_list003[0];
t5=int_v_p340-int_v_r30;
t6=t5*int_v_list002[0];
t7=t6+t4;
t4=int_v_W0-int_v_p120;
t6=t4*t7;
t8=t6+t2;
t6=int_v_ooze*2;
t9=0.5*t6;
t6=t9*t8;
t10=int_v_zeta12*int_v_ooze;
t11=int_v_oo2zeta34*t10;
t10=t11*(-1);
t11=t10*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t12=int_v_oo2zeta34*int_v_list001[0];
t13=t12+t11;
t11=t3*t7;
t12=t11+t13;
t11=t3*int_v_list002[0];
t14=t5*int_v_list001[0];
t15=t14+t11;
t11=t5*t15;
t14=t11+t12;
t11=int_v_zeta34*int_v_ooze;
t12=int_v_oo2zeta12*t11;
t11=(-1)*t12;
t12=t11*t14;
t16=t12+t6;
t6=t10*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t17=int_v_oo2zeta34*int_v_list000[0];
t18=t17+t6;
t6=t3*t15;
t17=t6+t18;
t6=t3*int_v_list001[0];
t19=t5*int_v_list000[0];
t20=t19+t6;
t6=t5*t20;
t19=t6+t17;
t6=int_v_oo2zeta12*t19;
t17=t6+t16;
t16=t9*t7;
t19=t10*int_v_list003[0];
t10=int_v_oo2zeta34*int_v_list002[0];
t21=t10+t19;
double*restrictxx int_v_list004=int_v_list00[4];
t10=t3*int_v_list004[0];
t19=t5*int_v_list003[0];
t22=t19+t10;
t10=t3*t22;
t3=t10+t21;
t10=t5*t7;
t5=t10+t3;
t3=t4*t5;
t10=t3+t16;
t3=t4*t10;
t16=t3+t17;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list22=int_v_list2[2];
double*restrictxx int_v_list220=int_v_list22[0];
int_v_list220[35]=t16;
t3=int_v_W2-int_v_p342;
t17=t3*int_v_list003[0];
t19=int_v_p342-int_v_r32;
t23=t19*int_v_list002[0];
t24=t23+t17;
t17=t4*t24;
t23=t1*t17;
t25=t3*t7;
t26=t19*t15;
t27=t26+t25;
t25=t11*t27;
t26=t25+t23;
t28=t3*t15;
t29=t19*t20;
t30=t29+t28;
t28=int_v_oo2zeta12*t30;
t29=t28+t26;
t26=t1*t24;
t30=t3*t22;
t31=t19*t7;
t32=t31+t30;
t30=t4*t32;
t31=t30+t26;
t30=t4*t31;
t33=t30+t29;
int_v_list220[34]=t33;
t29=int_v_W1-int_v_p341;
t30=t29*int_v_list003[0];
t34=int_v_p341-int_v_r31;
t35=t34*int_v_list002[0];
t36=t35+t30;
t30=t4*t36;
t35=t1*t30;
t37=t29*t7;
t38=t34*t15;
t39=t38+t37;
t37=t11*t39;
t38=t37+t35;
t40=t29*t15;
t41=t34*t20;
t20=t41+t40;
t40=int_v_oo2zeta12*t20;
t20=t40+t38;
t38=t1*t36;
t41=t29*t22;
t22=t34*t7;
t42=t22+t41;
t22=t4*t42;
t41=t22+t38;
t22=t4*t41;
t43=t22+t20;
int_v_list220[33]=t43;
t20=t3*t24;
t22=t13+t20;
t20=t3*int_v_list002[0];
t44=t19*int_v_list001[0];
t45=t44+t20;
t20=t19*t45;
t44=t20+t22;
t20=t11*t44;
t22=t3*t45;
t46=t18+t22;
t22=t3*int_v_list001[0];
t47=t19*int_v_list000[0];
t48=t47+t22;
t22=t19*t48;
t47=t22+t46;
t22=int_v_oo2zeta12*t47;
t46=t22+t20;
t47=t3*int_v_list004[0];
t48=t19*int_v_list003[0];
t49=t48+t47;
t47=t3*t49;
t48=t21+t47;
t47=t19*t24;
t49=t47+t48;
t47=t4*t49;
t48=t4*t47;
t50=t48+t46;
int_v_list220[32]=t50;
t48=t3*t36;
t51=t34*int_v_list001[0];
t52=t29*int_v_list002[0];
t53=t52+t51;
t51=t19*t53;
t52=t51+t48;
t48=t11*t52;
t51=t3*t53;
t54=t29*int_v_list001[0];
t55=t34*int_v_list000[0];
t56=t55+t54;
t54=t19*t56;
t55=t54+t51;
t51=int_v_oo2zeta12*t55;
t54=t51+t48;
t55=t29*int_v_list004[0];
t57=t34*int_v_list003[0];
t58=t57+t55;
t55=t3*t58;
t3=t19*t36;
t19=t3+t55;
t3=t4*t19;
t55=t4*t3;
t57=t55+t54;
int_v_list220[31]=t57;
t54=t29*t36;
t55=t13+t54;
t13=t34*t53;
t54=t13+t55;
t13=t11*t54;
t11=t29*t53;
t55=t18+t11;
t11=t34*t56;
t18=t11+t55;
t11=int_v_oo2zeta12*t18;
t18=t11+t13;
t55=t29*t58;
t29=t21+t55;
t21=t34*t36;
t34=t21+t29;
t21=t4*t34;
t29=t4*t21;
t55=t29+t18;
int_v_list220[30]=t55;
t29=int_v_W2-int_v_p122;
t56=t29*t10;
int_v_list220[29]=t56;
t58=t1*t8;
t8=t29*t31;
t59=t8+t58;
int_v_list220[28]=t59;
t8=t29*t41;
int_v_list220[27]=t8;
t60=t9*t17;
t17=t29*t47;
t61=t17+t60;
int_v_list220[26]=t61;
t17=t29*t3;
t60=t35+t17;
int_v_list220[25]=t60;
t17=t29*t21;
int_v_list220[24]=t17;
t35=int_v_W1-int_v_p121;
t62=t10*t35;
int_v_list220[23]=t62;
t10=t35*t31;
int_v_list220[22]=t10;
t31=t35*t41;
t41=t58+t31;
int_v_list220[21]=t41;
t31=t35*t47;
int_v_list220[20]=t31;
t47=t35*t3;
t3=t23+t47;
int_v_list220[19]=t3;
t23=t9*t30;
t30=t35*t21;
t21=t30+t23;
int_v_list220[18]=t21;
t23=t6+t12;
t6=t29*t5;
t12=t29*t6;
t6=t12+t23;
int_v_list220[17]=t6;
t12=t29*t7;
t30=t1*t12;
t12=t25+t30;
t30=t28+t12;
t12=t29*t32;
t47=t1*t7;
t58=t47+t12;
t12=t29*t58;
t58=t12+t30;
int_v_list220[16]=t58;
t12=t40+t37;
t30=t29*t42;
t63=t29*t30;
t30=t63+t12;
int_v_list220[15]=t30;
t12=t29*t24;
t63=t2+t12;
t12=t9*t63;
t63=t20+t12;
t12=t22+t63;
t20=t9*t24;
t22=t29*t49;
t63=t22+t20;
t20=t29*t63;
t22=t20+t12;
int_v_list220[14]=t22;
t12=t29*t36;
t20=t1*t12;
t12=t48+t20;
t20=t51+t12;
t12=t29*t19;
t63=t38+t12;
t12=t29*t63;
t38=t12+t20;
int_v_list220[13]=t38;
t12=t29*t34;
t20=t29*t12;
t12=t18+t20;
int_v_list220[12]=t12;
t18=t35*t5;
t5=t29*t18;
int_v_list220[11]=t5;
t20=t35*t32;
t32=t29*t20;
t63=t35*t7;
t7=t1*t63;
t63=t7+t32;
int_v_list220[10]=t63;
t32=t35*t42;
t42=t47+t32;
t32=t29*t42;
int_v_list220[9]=t32;
t47=t35*t24;
t24=t9*t47;
t64=t35*t49;
t49=t29*t64;
t65=t49+t24;
int_v_list220[8]=t65;
t24=t35*t36;
t49=t2+t24;
t2=t1*t49;
t24=t35*t19;
t19=t26+t24;
t24=t29*t19;
t26=t24+t2;
int_v_list220[7]=t26;
t2=t9*t36;
t24=t35*t34;
t34=t24+t2;
t2=t29*t34;
int_v_list220[6]=t2;
t24=t35*t18;
t18=t23+t24;
int_v_list220[5]=t18;
t23=t28+t25;
t24=t35*t20;
t20=t24+t23;
int_v_list220[4]=t20;
t23=t37+t7;
t7=t40+t23;
t23=t35*t42;
t24=t23+t7;
int_v_list220[3]=t24;
t7=t35*t64;
t23=t46+t7;
int_v_list220[2]=t23;
t7=t1*t47;
t25=t48+t7;
t7=t51+t25;
t25=t35*t19;
t19=t25+t7;
int_v_list220[1]=t19;
t7=t9*t49;
t25=t13+t7;
t7=t11+t25;
t11=t35*t34;
t13=t11+t7;
int_v_list220[0]=t13;
t7=t9*t15;
t11=t4*t14;
t25=t11+t7;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list12=int_v_list1[2];
double*restrictxx int_v_list120=int_v_list12[0];
int_v_list120[17]=t25;
t7=t1*t45;
t11=t4*t27;
t28=t11+t7;
int_v_list120[16]=t28;
t11=t1*t53;
t34=t4*t39;
t36=t34+t11;
int_v_list120[15]=t36;
t34=t4*t44;
int_v_list120[14]=t34;
t37=t4*t52;
int_v_list120[13]=t37;
t40=t4*t54;
int_v_list120[12]=t40;
t4=t29*t14;
int_v_list120[11]=t4;
t42=t29*t27;
t46=t1*t15;
t1=t46+t42;
int_v_list120[10]=t1;
t15=t29*t39;
int_v_list120[9]=t15;
t42=t9*t45;
t45=t29*t44;
t47=t45+t42;
int_v_list120[8]=t47;
t42=t29*t52;
t45=t11+t42;
int_v_list120[7]=t45;
t11=t29*t54;
int_v_list120[6]=t11;
t29=t35*t14;
int_v_list120[5]=t29;
t14=t35*t27;
int_v_list120[4]=t14;
t27=t35*t39;
t39=t46+t27;
int_v_list120[3]=t39;
t27=t35*t44;
int_v_list120[2]=t27;
t42=t35*t52;
t44=t7+t42;
int_v_list120[1]=t44;
t7=t9*t53;
t9=t35*t54;
t35=t9+t7;
int_v_list120[0]=t35;
return 1;}
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i1300.cc������������������������������������������������������0000644�0013352�0000144�00000006770�07713556646�020135� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i1300(){
/* the cost is 140 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
t3=int_v_p120-int_v_r10;
double*restrictxx int_v_list001=int_v_list00[1];
t4=t3*int_v_list001[0];
t5=t4+t2;
t2=int_v_ooze*2;
t4=int_v_zeta34*t2;
t2=int_v_oo2zeta12*t4;
t4=(-1)*t2;
t2=t4*t5;
t6=t1*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t7=t3*int_v_list000[0];
t8=t7+t6;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list10=int_v_list1[0];
double*restrictxx int_v_list100=int_v_list10[0];
int_v_list100[2]=t8;
t6=int_v_oo2zeta12*2;
t7=t6*t8;
t9=t7+t2;
t2=int_v_zeta34*int_v_ooze;
t7=int_v_oo2zeta12*t2;
t2=(-1)*t7;
t7=t2*int_v_list002[0];
t10=int_v_oo2zeta12*int_v_list001[0];
t11=t10+t7;
double*restrictxx int_v_list003=int_v_list00[3];
t7=t1*int_v_list003[0];
t10=t3*int_v_list002[0];
t12=t10+t7;
t7=t1*t12;
t10=t7+t11;
t7=t3*t5;
t13=t7+t10;
t7=t1*t13;
t10=t7+t9;
t7=t2*int_v_list001[0];
t9=int_v_oo2zeta12*int_v_list000[0];
t14=t9+t7;
t7=t1*t5;
t1=t7+t14;
t7=t3*t8;
t9=t7+t1;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list20=int_v_list2[0];
double*restrictxx int_v_list200=int_v_list20[0];
int_v_list200[5]=t9;
t1=t3*t9;
t3=t1+t10;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list30=int_v_list3[0];
double*restrictxx int_v_list300=int_v_list30[0];
int_v_list300[9]=t3;
t1=int_v_W2-int_v_p122;
t7=t1*t13;
t10=int_v_p122-int_v_r12;
t15=t10*t9;
t16=t15+t7;
int_v_list300[8]=t16;
t7=int_v_W1-int_v_p121;
t15=t13*t7;
t13=int_v_p121-int_v_r11;
t17=t13*t9;
t9=t17+t15;
int_v_list300[7]=t9;
t15=t2*t5;
t17=int_v_oo2zeta12*t8;
t18=t17+t15;
t15=t1*t12;
t17=t10*t5;
t19=t17+t15;
t15=t1*t19;
t17=t15+t18;
t15=t1*t5;
t19=t10*t8;
t20=t19+t15;
int_v_list200[4]=t20;
t15=t10*t20;
t19=t15+t17;
int_v_list300[6]=t19;
t15=t7*t12;
t12=t13*t5;
t17=t12+t15;
t12=t1*t17;
t15=t7*t5;
t5=t13*t8;
t8=t5+t15;
int_v_list200[3]=t8;
t5=t10*t8;
t15=t5+t12;
int_v_list300[5]=t15;
t5=t7*t17;
t12=t18+t5;
t5=t13*t8;
t8=t5+t12;
int_v_list300[4]=t8;
t5=t1*int_v_list002[0];
t12=t10*int_v_list001[0];
t17=t12+t5;
t5=t4*t17;
t12=t1*int_v_list001[0];
t18=t10*int_v_list000[0];
t20=t18+t12;
int_v_list100[1]=t20;
t12=t6*t20;
t18=t12+t5;
t5=t1*int_v_list003[0];
t12=t10*int_v_list002[0];
t21=t12+t5;
t5=t1*t21;
t12=t11+t5;
t5=t10*t17;
t21=t5+t12;
t5=t1*t21;
t12=t5+t18;
t5=t1*t17;
t17=t14+t5;
t5=t10*t20;
t18=t5+t17;
int_v_list200[2]=t18;
t5=t10*t18;
t17=t5+t12;
int_v_list300[3]=t17;
t5=t7*int_v_list002[0];
t12=t13*int_v_list001[0];
t18=t12+t5;
t5=t2*t18;
t2=t7*int_v_list001[0];
t12=t13*int_v_list000[0];
t20=t12+t2;
int_v_list100[0]=t20;
t2=int_v_oo2zeta12*t20;
t12=t2+t5;
t2=t7*int_v_list003[0];
t5=t13*int_v_list002[0];
t21=t5+t2;
t2=t1*t21;
t5=t10*t18;
t22=t5+t2;
t2=t1*t22;
t5=t2+t12;
t2=t1*t18;
t12=t10*t20;
t22=t12+t2;
int_v_list200[1]=t22;
t2=t10*t22;
t12=t2+t5;
int_v_list300[2]=t12;
t2=t7*t21;
t5=t11+t2;
t2=t13*t18;
t11=t2+t5;
t2=t1*t11;
t1=t7*t18;
t5=t14+t1;
t1=t13*t20;
t14=t1+t5;
int_v_list200[0]=t14;
t1=t10*t14;
t5=t1+t2;
int_v_list300[1]=t5;
t1=t4*t18;
t2=t6*t20;
t4=t2+t1;
t1=t7*t11;
t2=t1+t4;
t1=t13*t14;
t4=t1+t2;
int_v_list300[0]=t4;
return 1;}
��������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i1300AB.cc����������������������������������������������������0000644�0013352�0000144�00000005166�07713556646�020336� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i1300eAB(){
/* the cost is 75 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
t3=int_v_ooze*2;
t4=int_v_zeta34*t3;
t3=int_v_oo2zeta12*t4;
t4=(-1)*t3;
t3=t4*t2;
double*restrictxx int_v_list001=int_v_list00[1];
t5=t1*int_v_list001[0];
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list10=int_v_list1[0];
double*restrictxx int_v_list100=int_v_list10[0];
int_v_list100[2]=t5;
t6=int_v_oo2zeta12*2;
t7=t6*t5;
t8=t7+t3;
t3=int_v_zeta34*int_v_ooze;
t7=int_v_oo2zeta12*t3;
t3=(-1)*t7;
t7=t3*int_v_list002[0];
t9=int_v_oo2zeta12*int_v_list001[0];
t10=t9+t7;
double*restrictxx int_v_list003=int_v_list00[3];
t7=t1*int_v_list003[0];
t9=t1*t7;
t11=t9+t10;
t9=t1*t11;
t12=t9+t8;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list30=int_v_list3[0];
double*restrictxx int_v_list300=int_v_list30[0];
int_v_list300[9]=t12;
t8=int_v_W2-int_v_p122;
t9=t8*t11;
int_v_list300[8]=t9;
t13=int_v_W1-int_v_p121;
t14=t11*t13;
int_v_list300[7]=t14;
t11=t3*t2;
t15=int_v_oo2zeta12*t5;
t5=t15+t11;
t11=t8*t7;
t15=t8*t11;
t11=t15+t5;
int_v_list300[6]=t11;
t15=t13*t7;
t7=t8*t15;
int_v_list300[5]=t7;
t16=t13*t15;
t15=t5+t16;
int_v_list300[4]=t15;
t5=t8*int_v_list002[0];
t16=t4*t5;
t17=t8*int_v_list001[0];
int_v_list100[1]=t17;
t18=t6*t17;
t17=t18+t16;
t16=t8*int_v_list003[0];
t18=t8*t16;
t16=t10+t18;
t18=t8*t16;
t16=t18+t17;
int_v_list300[3]=t16;
t17=t13*int_v_list002[0];
t18=t3*t17;
t19=t13*int_v_list001[0];
int_v_list100[0]=t19;
t20=int_v_oo2zeta12*t19;
t21=t20+t18;
t18=t13*int_v_list003[0];
t20=t8*t18;
t22=t8*t20;
t20=t22+t21;
int_v_list300[2]=t20;
t21=t13*t18;
t18=t10+t21;
t10=t8*t18;
int_v_list300[1]=t10;
t21=t4*t17;
t4=t6*t19;
t6=t4+t21;
t4=t13*t18;
t18=t4+t6;
int_v_list300[0]=t18;
t4=t3*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t3=int_v_oo2zeta12*int_v_list000[0];
t6=t3+t4;
t3=t1*t2;
t1=t3+t6;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list20=int_v_list2[0];
double*restrictxx int_v_list200=int_v_list20[0];
int_v_list200[5]=t1;
t3=t8*t2;
int_v_list200[4]=t3;
t4=t13*t2;
int_v_list200[3]=t4;
t2=t8*t5;
t5=t6+t2;
int_v_list200[2]=t5;
t2=t8*t17;
int_v_list200[1]=t2;
t8=t13*t17;
t13=t6+t8;
int_v_list200[0]=t13;
return 1;}
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i1301.cc������������������������������������������������������0000644�0013352�0000144�00000027727�07713556646�020143� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i1301(){
/* the cost is 597 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
t1=int_v_zeta34*int_v_ooze;
t2=int_v_oo2zeta12*t1;
t1=(-1)*t2;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t3=int_v_oo2zeta12*int_v_list001[0];
t4=t3+t2;
t2=int_v_W0-int_v_p120;
double*restrictxx int_v_list003=int_v_list00[3];
t3=t2*int_v_list003[0];
t5=int_v_p120-int_v_r10;
t6=t5*int_v_list002[0];
t7=t6+t3;
t3=t2*t7;
t6=t3+t4;
t3=t2*int_v_list002[0];
t8=t5*int_v_list001[0];
t9=t8+t3;
t3=t5*t9;
t8=t3+t6;
t3=0.5*int_v_ooze;
t6=t3*t8;
t10=t3*int_v_list002[0];
t11=int_v_W0-int_v_p340;
t12=t11*int_v_list003[0];
t13=int_v_p340-int_v_r30;
t14=t13*int_v_list002[0];
t15=t14+t12;
t12=t2*t15;
t14=t12+t10;
t12=t11*int_v_list002[0];
t16=t13*int_v_list001[0];
t17=t16+t12;
t12=t5*t17;
t16=t12+t14;
t12=2*int_v_ooze;
t14=int_v_zeta34*t12;
t18=int_v_oo2zeta12*t14;
t14=(-1)*t18;
t18=t14*t16;
t19=t18+t6;
t18=t3*int_v_list001[0];
t20=t2*t17;
t21=t20+t18;
t20=t11*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t22=t13*int_v_list000[0];
t23=t22+t20;
t20=t5*t23;
t22=t20+t21;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list11=int_v_list1[1];
double*restrictxx int_v_list110=int_v_list11[0];
int_v_list110[8]=t22;
t20=int_v_oo2zeta12*2;
t21=t20*t22;
t24=t21+t19;
t19=t3*t7;
t21=t1*t15;
t25=t21+t19;
t26=int_v_oo2zeta12*t17;
t27=t26+t25;
t25=t3*int_v_list003[0];
double*restrictxx int_v_list004=int_v_list00[4];
t28=t11*int_v_list004[0];
t29=t13*int_v_list003[0];
t30=t29+t28;
t28=t2*t30;
t29=t28+t25;
t28=t5*t15;
t31=t28+t29;
t28=t2*t31;
t29=t28+t27;
t27=t5*t16;
t28=t27+t29;
t27=t2*t28;
t29=t27+t24;
t24=t12*0.5;
t12=t24*t9;
t27=t11*t8;
t32=t27+t12;
t12=t1*int_v_list001[0];
t27=int_v_oo2zeta12*int_v_list000[0];
t33=t27+t12;
t12=t2*t9;
t27=t12+t33;
t12=t2*int_v_list001[0];
t34=t5*int_v_list000[0];
t35=t34+t12;
double**restrictxx int_v_list10=int_v_list1[0];
double*restrictxx int_v_list100=int_v_list10[0];
int_v_list100[2]=t35;
t12=t5*t35;
t34=t12+t27;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list20=int_v_list2[0];
double*restrictxx int_v_list200=int_v_list20[0];
int_v_list200[5]=t34;
t12=t13*t34;
t27=t12+t32;
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t27;
t12=t5*t27;
t32=t12+t29;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list31=int_v_list3[1];
double*restrictxx int_v_list310=int_v_list31[0];
int_v_list310[29]=t32;
t12=int_v_W2-int_v_p342;
t29=t12*int_v_list003[0];
t36=int_v_p342-int_v_r32;
t37=t36*int_v_list002[0];
t38=t37+t29;
t29=t2*t38;
t37=t12*int_v_list002[0];
t39=t36*int_v_list001[0];
t40=t39+t37;
t37=t5*t40;
t39=t37+t29;
t29=t14*t39;
t37=t2*t40;
t41=t12*int_v_list001[0];
t42=t36*int_v_list000[0];
t43=t42+t41;
t41=t5*t43;
t42=t41+t37;
int_v_list110[7]=t42;
t37=t20*t42;
t41=t37+t29;
t29=t1*t38;
t37=int_v_oo2zeta12*t40;
t44=t37+t29;
t45=t12*int_v_list004[0];
t46=t36*int_v_list003[0];
t47=t46+t45;
t45=t2*t47;
t46=t5*t38;
t48=t46+t45;
t45=t2*t48;
t46=t45+t44;
t45=t5*t39;
t49=t45+t46;
t45=t2*t49;
t46=t45+t41;
t41=t12*t8;
t45=t36*t34;
t50=t45+t41;
int_v_list210[16]=t50;
t41=t5*t50;
t45=t41+t46;
int_v_list310[28]=t45;
t41=int_v_W1-int_v_p341;
t46=t41*int_v_list003[0];
t51=int_v_p341-int_v_r31;
t52=t51*int_v_list002[0];
t53=t52+t46;
t46=t2*t53;
t52=t41*int_v_list002[0];
t54=t51*int_v_list001[0];
t55=t54+t52;
t52=t5*t55;
t54=t52+t46;
t46=t14*t54;
t52=t2*t55;
t56=t41*int_v_list001[0];
t57=t51*int_v_list000[0];
t58=t57+t56;
t56=t5*t58;
t57=t56+t52;
int_v_list110[6]=t57;
t52=t20*t57;
t56=t52+t46;
t46=t1*t53;
t52=int_v_oo2zeta12*t55;
t59=t52+t46;
t60=t41*int_v_list004[0];
t61=t51*int_v_list003[0];
t62=t61+t60;
t60=t2*t62;
t61=t5*t53;
t63=t61+t60;
t60=t2*t63;
t61=t60+t59;
t60=t5*t54;
t64=t60+t61;
t60=t2*t64;
t61=t60+t56;
t56=t41*t8;
t60=t51*t34;
t65=t60+t56;
int_v_list210[15]=t65;
t56=t5*t65;
t60=t56+t61;
int_v_list310[27]=t60;
t56=int_v_W2-int_v_p122;
t61=t56*t28;
t66=int_v_p122-int_v_r12;
t67=t66*t27;
t68=t67+t61;
int_v_list310[26]=t68;
t61=t56*t49;
t67=t6+t61;
t61=t66*t50;
t69=t61+t67;
int_v_list310[25]=t69;
t61=t56*t64;
t67=t66*t65;
t70=t67+t61;
int_v_list310[24]=t70;
t61=int_v_W1-int_v_p121;
t67=t28*t61;
t28=int_v_p121-int_v_r11;
t71=t28*t27;
t27=t71+t67;
int_v_list310[23]=t27;
t67=t61*t49;
t49=t28*t50;
t50=t49+t67;
int_v_list310[22]=t50;
t49=t61*t64;
t64=t6+t49;
t6=t28*t65;
t49=t6+t64;
int_v_list310[21]=t49;
t6=t1*t16;
t64=int_v_oo2zeta12*t22;
t65=t64+t6;
t6=t56*t31;
t64=t66*t16;
t67=t64+t6;
t6=t56*t67;
t64=t6+t65;
t6=t56*t16;
t67=t66*t22;
t71=t67+t6;
int_v_list210[14]=t71;
t6=t66*t71;
t67=t6+t64;
int_v_list310[20]=t67;
t6=t56*t7;
t64=t66*t9;
t71=t64+t6;
t6=t3*t71;
t64=t1*t39;
t72=t64+t6;
t6=int_v_oo2zeta12*t42;
t73=t6+t72;
t72=t56*t48;
t74=t19+t72;
t72=t66*t39;
t75=t72+t74;
t72=t56*t75;
t74=t72+t73;
t72=t56*t39;
t73=t3*t9;
t75=t73+t72;
t72=t66*t42;
t76=t72+t75;
int_v_list210[13]=t76;
t72=t66*t76;
t75=t72+t74;
int_v_list310[19]=t75;
t72=t1*t54;
t74=int_v_oo2zeta12*t57;
t76=t74+t72;
t77=t56*t63;
t78=t66*t54;
t79=t78+t77;
t77=t56*t79;
t78=t77+t76;
t76=t56*t54;
t77=t66*t57;
t79=t77+t76;
int_v_list210[12]=t79;
t76=t66*t79;
t77=t76+t78;
int_v_list310[18]=t77;
t76=t61*t31;
t31=t28*t16;
t78=t31+t76;
t31=t56*t78;
t76=t61*t16;
t16=t28*t22;
t22=t16+t76;
int_v_list210[11]=t22;
t16=t66*t22;
t76=t16+t31;
int_v_list310[17]=t76;
t16=t61*t7;
t7=t28*t9;
t31=t7+t16;
t7=t3*t31;
t16=t61*t48;
t48=t28*t39;
t79=t48+t16;
t16=t56*t79;
t48=t16+t7;
t16=t61*t39;
t39=t28*t42;
t42=t39+t16;
int_v_list210[10]=t42;
t16=t66*t42;
t39=t16+t48;
int_v_list310[16]=t39;
t16=t61*t63;
t48=t19+t16;
t16=t28*t54;
t19=t16+t48;
t16=t56*t19;
t48=t61*t54;
t54=t73+t48;
t48=t28*t57;
t57=t48+t54;
int_v_list210[9]=t57;
t48=t66*t57;
t54=t48+t16;
int_v_list310[15]=t54;
t16=t61*t78;
t48=t65+t16;
t16=t28*t22;
t22=t16+t48;
int_v_list310[14]=t22;
t16=t6+t64;
t6=t61*t79;
t48=t6+t16;
t6=t28*t42;
t16=t6+t48;
int_v_list310[13]=t16;
t6=t72+t7;
t7=t74+t6;
t6=t61*t19;
t19=t6+t7;
t6=t28*t57;
t7=t6+t19;
int_v_list310[12]=t7;
t6=t56*t15;
t19=t66*t17;
t42=t19+t6;
t6=t14*t42;
t19=t56*t17;
t48=t66*t23;
t57=t48+t19;
int_v_list110[5]=t57;
t19=t20*t57;
t48=t19+t6;
t6=t26+t21;
t19=t56*t30;
t21=t66*t15;
t26=t21+t19;
t19=t56*t26;
t21=t19+t6;
t19=t66*t42;
t26=t19+t21;
t19=t56*t26;
t21=t19+t48;
t19=t56*int_v_list003[0];
t26=t66*int_v_list002[0];
t42=t26+t19;
t19=t56*t42;
t26=t4+t19;
t19=t56*int_v_list002[0];
t48=t66*int_v_list001[0];
t57=t48+t19;
t19=t66*t57;
t48=t19+t26;
t19=t11*t48;
t26=t56*t57;
t63=t33+t26;
t26=t56*int_v_list001[0];
t64=t66*int_v_list000[0];
t65=t64+t26;
int_v_list100[1]=t65;
t26=t66*t65;
t64=t26+t63;
int_v_list200[2]=t64;
t26=t13*t64;
t63=t26+t19;
int_v_list210[8]=t63;
t19=t66*t63;
t26=t19+t21;
int_v_list310[11]=t26;
t19=t56*t38;
t21=t10+t19;
t19=t66*t40;
t63=t19+t21;
t19=t14*t63;
t21=t3*t48;
t72=t21+t19;
t19=t56*t40;
t21=t18+t19;
t19=t66*t43;
t73=t19+t21;
int_v_list110[4]=t73;
t19=t20*t73;
t21=t19+t72;
t19=t3*t42;
t42=t29+t19;
t19=t37+t42;
t29=t56*t47;
t37=t25+t29;
t29=t66*t38;
t42=t29+t37;
t29=t56*t42;
t37=t29+t19;
t19=t66*t63;
t29=t19+t37;
t19=t56*t29;
t29=t19+t21;
t19=t24*t57;
t21=t12*t48;
t37=t21+t19;
t19=t36*t64;
t21=t19+t37;
int_v_list210[7]=t21;
t19=t66*t21;
t21=t19+t29;
int_v_list310[10]=t21;
t19=t56*t53;
t29=t66*t55;
t37=t29+t19;
t19=t14*t37;
t29=t56*t55;
t42=t66*t58;
t63=t42+t29;
int_v_list110[3]=t63;
t29=t20*t63;
t42=t29+t19;
t19=t56*t62;
t29=t66*t53;
t63=t29+t19;
t19=t56*t63;
t29=t59+t19;
t19=t66*t37;
t37=t19+t29;
t19=t56*t37;
t29=t19+t42;
t19=t41*t48;
t37=t51*t64;
t42=t37+t19;
int_v_list210[6]=t42;
t19=t66*t42;
t37=t19+t29;
int_v_list310[9]=t37;
t19=t61*t15;
t29=t28*t17;
t42=t29+t19;
t19=t1*t42;
t29=t61*t17;
t17=t28*t23;
t23=t17+t29;
int_v_list110[2]=t23;
t17=int_v_oo2zeta12*t23;
t29=t17+t19;
t17=t61*t30;
t19=t28*t15;
t15=t19+t17;
t17=t56*t15;
t19=t66*t42;
t30=t19+t17;
t17=t56*t30;
t19=t17+t29;
t17=t56*t42;
t29=t66*t23;
t30=t29+t17;
int_v_list210[5]=t30;
t17=t66*t30;
t29=t17+t19;
int_v_list310[8]=t29;
t17=t61*t38;
t19=t28*t40;
t30=t19+t17;
t17=t1*t30;
t19=t61*int_v_list003[0];
t59=t28*int_v_list002[0];
t63=t59+t19;
t19=t56*t63;
t59=t61*int_v_list002[0];
t72=t28*int_v_list001[0];
t73=t72+t59;
t59=t66*t73;
t72=t59+t19;
t19=t3*t72;
t59=t19+t17;
t17=t61*t40;
t19=t28*t43;
t40=t19+t17;
int_v_list110[1]=t40;
t17=int_v_oo2zeta12*t40;
t19=t17+t59;
t17=t61*t47;
t43=t28*t38;
t38=t43+t17;
t17=t56*t38;
t43=t3*t63;
t47=t43+t17;
t17=t66*t30;
t59=t17+t47;
t17=t56*t59;
t47=t17+t19;
t17=t56*t30;
t19=t3*t73;
t59=t19+t17;
t17=t66*t40;
t19=t17+t59;
int_v_list210[4]=t19;
t17=t66*t19;
t19=t17+t47;
int_v_list310[7]=t19;
t17=t61*t53;
t47=t10+t17;
t10=t28*t55;
t17=t10+t47;
t10=t1*t17;
t47=t61*t55;
t55=t18+t47;
t18=t28*t58;
t47=t18+t55;
int_v_list110[0]=t47;
t18=int_v_oo2zeta12*t47;
t55=t18+t10;
t10=t61*t62;
t18=t25+t10;
t10=t28*t53;
t25=t10+t18;
t10=t56*t25;
t18=t66*t17;
t53=t18+t10;
t10=t56*t53;
t18=t10+t55;
t10=t56*t17;
t53=t66*t47;
t55=t53+t10;
int_v_list210[3]=t55;
t10=t66*t55;
t53=t10+t18;
int_v_list310[6]=t53;
t10=t61*t15;
t15=t6+t10;
t6=t28*t42;
t10=t6+t15;
t6=t56*t10;
t15=t61*t63;
t18=t4+t15;
t4=t28*t73;
t15=t4+t18;
t4=t11*t15;
t11=t61*t73;
t18=t33+t11;
t11=t61*int_v_list001[0];
t33=t28*int_v_list000[0];
t55=t33+t11;
int_v_list100[0]=t55;
t11=t28*t55;
t33=t11+t18;
int_v_list200[0]=t33;
t11=t13*t33;
t13=t11+t4;
int_v_list210[2]=t13;
t4=t66*t13;
t11=t4+t6;
int_v_list310[5]=t11;
t4=t61*t38;
t6=t44+t4;
t4=t28*t30;
t18=t4+t6;
t4=t56*t18;
t6=t3*t15;
t3=t6+t4;
t4=t12*t15;
t12=t36*t33;
t36=t12+t4;
int_v_list210[1]=t36;
t4=t66*t36;
t12=t4+t3;
int_v_list310[4]=t12;
t3=t46+t43;
t4=t52+t3;
t3=t61*t25;
t25=t3+t4;
t3=t28*t17;
t4=t3+t25;
t3=t56*t4;
t25=t24*t73;
t24=t41*t15;
t38=t24+t25;
t24=t51*t33;
t25=t24+t38;
int_v_list210[0]=t25;
t24=t66*t25;
t38=t24+t3;
int_v_list310[3]=t38;
t3=t14*t42;
t24=t20*t23;
t23=t24+t3;
t3=t61*t10;
t10=t3+t23;
t3=t28*t13;
t13=t3+t10;
int_v_list310[2]=t13;
t3=t14*t30;
t10=t20*t40;
t23=t10+t3;
t3=t61*t18;
t10=t3+t23;
t3=t28*t36;
t18=t3+t10;
int_v_list310[1]=t18;
t3=t14*t17;
t10=t6+t3;
t3=t20*t47;
t6=t3+t10;
t3=t61*t4;
t4=t3+t6;
t3=t28*t25;
t6=t3+t4;
int_v_list310[0]=t6;
t3=t14*t9;
t4=t20*t35;
t10=t4+t3;
t3=t2*t8;
t2=t3+t10;
t3=t5*t34;
t4=t3+t2;
double**restrictxx int_v_list30=int_v_list3[0];
double*restrictxx int_v_list300=int_v_list30[0];
int_v_list300[9]=t4;
t2=t56*t8;
t3=t66*t34;
t5=t3+t2;
int_v_list300[8]=t5;
t2=t61*t8;
t3=t28*t34;
t8=t3+t2;
int_v_list300[7]=t8;
t2=t1*t9;
t3=int_v_oo2zeta12*t35;
t10=t3+t2;
t2=t56*t71;
t3=t2+t10;
t2=t56*t9;
t17=t66*t35;
t23=t17+t2;
int_v_list200[4]=t23;
t2=t66*t23;
t17=t2+t3;
int_v_list300[6]=t17;
t2=t56*t31;
t3=t61*t9;
t9=t28*t35;
t23=t9+t3;
int_v_list200[3]=t23;
t3=t66*t23;
t9=t3+t2;
int_v_list300[5]=t9;
t2=t61*t31;
t3=t10+t2;
t2=t28*t23;
t10=t2+t3;
int_v_list300[4]=t10;
t2=t14*t57;
t3=t20*t65;
t23=t3+t2;
t2=t56*t48;
t3=t2+t23;
t2=t66*t64;
t23=t2+t3;
int_v_list300[3]=t23;
t2=t1*t73;
t1=int_v_oo2zeta12*t55;
t3=t1+t2;
t1=t56*t72;
t2=t1+t3;
t1=t56*t73;
t3=t66*t55;
t24=t3+t1;
int_v_list200[1]=t24;
t1=t66*t24;
t3=t1+t2;
int_v_list300[2]=t3;
t1=t56*t15;
t2=t66*t33;
t24=t2+t1;
int_v_list300[1]=t24;
t1=t14*t73;
t2=t20*t55;
t14=t2+t1;
t1=t61*t15;
t2=t1+t14;
t1=t28*t33;
t14=t1+t2;
int_v_list300[0]=t14;
return 1;}
�����������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i1301AB.cc����������������������������������������������������0000644�0013352�0000144�00000021751�07713556646�020335� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i1301eAB(){
/* the cost is 364 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
t1=int_v_zeta34*int_v_ooze;
t2=int_v_oo2zeta12*t1;
t1=(-1)*t2;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t3=int_v_oo2zeta12*int_v_list001[0];
t4=t3+t2;
t2=int_v_W0-int_v_p120;
double*restrictxx int_v_list003=int_v_list00[3];
t3=t2*int_v_list003[0];
t5=t2*t3;
t6=t5+t4;
t5=0.5*int_v_ooze;
t7=t5*t6;
t8=t5*int_v_list002[0];
t9=int_v_W0-int_v_p340;
t10=t9*int_v_list003[0];
t11=int_v_p340-int_v_r30;
t12=t11*int_v_list002[0];
t13=t12+t10;
t10=t2*t13;
t12=t10+t8;
t10=2*int_v_ooze;
t14=int_v_zeta34*t10;
t10=int_v_oo2zeta12*t14;
t14=(-1)*t10;
t10=t14*t12;
t15=t10+t7;
t10=t5*int_v_list001[0];
t16=t9*int_v_list002[0];
t17=t11*int_v_list001[0];
t18=t17+t16;
t16=t2*t18;
t17=t16+t10;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list11=int_v_list1[1];
double*restrictxx int_v_list110=int_v_list11[0];
int_v_list110[8]=t17;
t16=int_v_oo2zeta12*2;
t19=t16*t17;
t20=t19+t15;
t15=t5*t3;
t19=t1*t13;
t21=t19+t15;
t22=int_v_oo2zeta12*t18;
t23=t22+t21;
t21=t5*int_v_list003[0];
double*restrictxx int_v_list004=int_v_list00[4];
t24=t9*int_v_list004[0];
t25=t11*int_v_list003[0];
t26=t25+t24;
t24=t2*t26;
t25=t24+t21;
t24=t2*t25;
t27=t24+t23;
t23=t2*t27;
t24=t23+t20;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list31=int_v_list3[1];
double*restrictxx int_v_list310=int_v_list31[0];
int_v_list310[29]=t24;
t20=int_v_W2-int_v_p342;
t23=t20*int_v_list003[0];
t28=int_v_p342-int_v_r32;
t29=t28*int_v_list002[0];
t30=t29+t23;
t23=t2*t30;
t29=t14*t23;
t31=t20*int_v_list002[0];
t32=t28*int_v_list001[0];
t33=t32+t31;
t31=t2*t33;
int_v_list110[7]=t31;
t32=t16*t31;
t34=t32+t29;
t29=t1*t30;
t32=int_v_oo2zeta12*t33;
t35=t32+t29;
t36=t20*int_v_list004[0];
t37=t28*int_v_list003[0];
t38=t37+t36;
t36=t2*t38;
t37=t2*t36;
t39=t37+t35;
t37=t2*t39;
t40=t37+t34;
int_v_list310[28]=t40;
t34=int_v_W1-int_v_p341;
t37=t34*int_v_list003[0];
t41=int_v_p341-int_v_r31;
t42=t41*int_v_list002[0];
t43=t42+t37;
t37=t2*t43;
t42=t14*t37;
t44=t34*int_v_list002[0];
t45=t41*int_v_list001[0];
t46=t45+t44;
t44=t2*t46;
int_v_list110[6]=t44;
t45=t16*t44;
t47=t45+t42;
t42=t1*t43;
t45=int_v_oo2zeta12*t46;
t48=t45+t42;
t49=t34*int_v_list004[0];
t50=t41*int_v_list003[0];
t51=t50+t49;
t49=t2*t51;
t50=t2*t49;
t52=t50+t48;
t50=t2*t52;
t53=t50+t47;
int_v_list310[27]=t53;
t47=int_v_W2-int_v_p122;
t50=t47*t27;
int_v_list310[26]=t50;
t54=t47*t39;
t55=t7+t54;
int_v_list310[25]=t55;
t54=t47*t52;
int_v_list310[24]=t54;
t56=int_v_W1-int_v_p121;
t57=t27*t56;
int_v_list310[23]=t57;
t27=t56*t39;
int_v_list310[22]=t27;
t39=t56*t52;
t52=t7+t39;
int_v_list310[21]=t52;
t7=t1*t12;
t39=int_v_oo2zeta12*t17;
t17=t39+t7;
t7=t47*t25;
t39=t47*t7;
t7=t39+t17;
int_v_list310[20]=t7;
t39=t47*t3;
t58=t5*t39;
t59=t1*t23;
t60=t59+t58;
t58=int_v_oo2zeta12*t31;
t31=t58+t60;
t60=t47*t36;
t61=t15+t60;
t60=t47*t61;
t61=t60+t31;
int_v_list310[19]=t61;
t31=t1*t37;
t60=int_v_oo2zeta12*t44;
t44=t60+t31;
t62=t47*t49;
t63=t47*t62;
t62=t63+t44;
int_v_list310[18]=t62;
t44=t56*t25;
t25=t47*t44;
int_v_list310[17]=t25;
t63=t56*t3;
t3=t5*t63;
t64=t56*t36;
t36=t47*t64;
t65=t36+t3;
int_v_list310[16]=t65;
t36=t56*t49;
t49=t15+t36;
t15=t47*t49;
int_v_list310[15]=t15;
t36=t56*t44;
t44=t17+t36;
int_v_list310[14]=t44;
t17=t58+t59;
t36=t56*t64;
t58=t36+t17;
int_v_list310[13]=t58;
t17=t31+t3;
t3=t60+t17;
t17=t56*t49;
t31=t17+t3;
int_v_list310[12]=t31;
t3=t47*t13;
t17=t14*t3;
t36=t47*t18;
int_v_list110[5]=t36;
t49=t16*t36;
t36=t49+t17;
t17=t22+t19;
t19=t47*t26;
t22=t47*t19;
t19=t22+t17;
t22=t47*t19;
t19=t22+t36;
int_v_list310[11]=t19;
t22=t47*t30;
t36=t8+t22;
t22=t14*t36;
t49=t47*int_v_list003[0];
t59=t47*t49;
t60=t4+t59;
t59=t5*t60;
t64=t59+t22;
t22=t47*t33;
t59=t10+t22;
int_v_list110[4]=t59;
t22=t16*t59;
t59=t22+t64;
t22=t5*t49;
t49=t29+t22;
t22=t32+t49;
t29=t47*t38;
t32=t21+t29;
t29=t47*t32;
t32=t29+t22;
t22=t47*t32;
t29=t22+t59;
int_v_list310[10]=t29;
t22=t47*t43;
t32=t14*t22;
t49=t47*t46;
int_v_list110[3]=t49;
t59=t16*t49;
t49=t59+t32;
t32=t47*t51;
t59=t47*t32;
t32=t48+t59;
t48=t47*t32;
t32=t48+t49;
int_v_list310[9]=t32;
t48=t56*t13;
t13=t1*t48;
t49=t56*t18;
int_v_list110[2]=t49;
t59=int_v_oo2zeta12*t49;
t64=t59+t13;
t13=t56*t26;
t26=t47*t13;
t59=t47*t26;
t26=t59+t64;
int_v_list310[8]=t26;
t59=t56*t30;
t30=t1*t59;
t64=t56*int_v_list003[0];
t66=t47*t64;
t67=t5*t66;
t68=t67+t30;
t30=t56*t33;
int_v_list110[1]=t30;
t67=int_v_oo2zeta12*t30;
t69=t67+t68;
t67=t56*t38;
t38=t47*t67;
t68=t5*t64;
t70=t68+t38;
t38=t47*t70;
t70=t38+t69;
int_v_list310[7]=t70;
t38=t56*t43;
t43=t8+t38;
t8=t1*t43;
t38=t56*t46;
t69=t10+t38;
int_v_list110[0]=t69;
t10=int_v_oo2zeta12*t69;
t38=t10+t8;
t8=t56*t51;
t10=t21+t8;
t8=t47*t10;
t21=t47*t8;
t8=t21+t38;
int_v_list310[6]=t8;
t21=t56*t13;
t13=t17+t21;
t17=t47*t13;
int_v_list310[5]=t17;
t21=t56*t67;
t38=t35+t21;
t21=t47*t38;
t35=t56*t64;
t51=t4+t35;
t4=t5*t51;
t35=t4+t21;
int_v_list310[4]=t35;
t21=t42+t68;
t42=t45+t21;
t21=t56*t10;
t10=t21+t42;
t21=t47*t10;
int_v_list310[3]=t21;
t42=t14*t48;
t45=t16*t49;
t49=t45+t42;
t42=t56*t13;
t13=t42+t49;
int_v_list310[2]=t13;
t42=t14*t59;
t45=t16*t30;
t30=t45+t42;
t42=t56*t38;
t38=t42+t30;
int_v_list310[1]=t38;
t30=t14*t43;
t42=t4+t30;
t4=t16*t69;
t30=t4+t42;
t4=t56*t10;
t10=t4+t30;
int_v_list310[0]=t10;
t4=t2*int_v_list002[0];
t30=t14*t4;
t42=t2*int_v_list001[0];
double**restrictxx int_v_list10=int_v_list1[0];
double*restrictxx int_v_list100=int_v_list10[0];
int_v_list100[2]=t42;
t45=t16*t42;
t49=t45+t30;
t30=t2*t6;
t45=t30+t49;
double**restrictxx int_v_list30=int_v_list3[0];
double*restrictxx int_v_list300=int_v_list30[0];
int_v_list300[9]=t45;
t30=t47*t6;
int_v_list300[8]=t30;
t49=t56*t6;
int_v_list300[7]=t49;
t6=t1*t4;
t64=int_v_oo2zeta12*t42;
t42=t64+t6;
t6=t47*t39;
t39=t6+t42;
int_v_list300[6]=t39;
t6=t47*t63;
int_v_list300[5]=t6;
t64=t56*t63;
t63=t42+t64;
int_v_list300[4]=t63;
t42=t47*int_v_list002[0];
t64=t14*t42;
t67=t47*int_v_list001[0];
int_v_list100[1]=t67;
t68=t16*t67;
t67=t68+t64;
t64=t47*t60;
t60=t64+t67;
int_v_list300[3]=t60;
t64=t56*int_v_list002[0];
t67=t1*t64;
t68=t56*int_v_list001[0];
int_v_list100[0]=t68;
t69=int_v_oo2zeta12*t68;
t71=t69+t67;
t67=t47*t66;
t66=t67+t71;
int_v_list300[2]=t66;
t67=t47*t51;
int_v_list300[1]=t67;
t69=t14*t64;
t14=t16*t68;
t16=t14+t69;
t14=t56*t51;
t51=t14+t16;
int_v_list300[0]=t51;
t14=t5*t4;
t16=t1*t18;
t18=t16+t14;
t68=t9*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t9=t11*int_v_list000[0];
t11=t9+t68;
t9=int_v_oo2zeta12*t11;
t11=t9+t18;
t18=t2*t12;
t68=t18+t11;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t68;
t11=t1*t33;
t18=t20*int_v_list001[0];
t20=t28*int_v_list000[0];
t28=t20+t18;
t18=int_v_oo2zeta12*t28;
t20=t18+t11;
t28=t2*t23;
t33=t28+t20;
int_v_list210[16]=t33;
t28=t1*t46;
t46=t34*int_v_list001[0];
t34=t41*int_v_list000[0];
t41=t34+t46;
t34=int_v_oo2zeta12*t41;
t41=t34+t28;
t46=t2*t37;
t69=t46+t41;
int_v_list210[15]=t69;
t46=t47*t12;
int_v_list210[14]=t46;
t71=t47*t23;
t72=t14+t71;
int_v_list210[13]=t72;
t71=t47*t37;
int_v_list210[12]=t71;
t73=t56*t12;
int_v_list210[11]=t73;
t12=t56*t23;
int_v_list210[10]=t12;
t23=t56*t37;
t37=t14+t23;
int_v_list210[9]=t37;
t14=t9+t16;
t9=t47*t3;
t3=t9+t14;
int_v_list210[8]=t3;
t9=t5*t42;
t16=t11+t9;
t9=t18+t16;
t11=t47*t36;
t16=t11+t9;
int_v_list210[7]=t16;
t9=t47*t22;
t11=t41+t9;
int_v_list210[6]=t11;
t9=t47*t48;
int_v_list210[5]=t9;
t18=t47*t59;
t22=t5*t64;
t5=t22+t18;
int_v_list210[4]=t5;
t18=t47*t43;
int_v_list210[3]=t18;
t23=t56*t48;
t36=t14+t23;
int_v_list210[2]=t36;
t14=t56*t59;
t23=t20+t14;
int_v_list210[1]=t23;
t14=t28+t22;
t20=t34+t14;
t14=t56*t43;
t22=t14+t20;
int_v_list210[0]=t22;
t14=t1*int_v_list001[0];
t1=int_v_oo2zeta12*int_v_list000[0];
t20=t1+t14;
t1=t2*t4;
t2=t1+t20;
double**restrictxx int_v_list20=int_v_list2[0];
double*restrictxx int_v_list200=int_v_list20[0];
int_v_list200[5]=t2;
t1=t47*t4;
int_v_list200[4]=t1;
t14=t56*t4;
int_v_list200[3]=t14;
t4=t47*t42;
t28=t20+t4;
int_v_list200[2]=t28;
t4=t47*t64;
int_v_list200[1]=t4;
t34=t56*t64;
t41=t20+t34;
int_v_list200[0]=t41;
return 1;}
�����������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i1302.cc������������������������������������������������������0000644�0013352�0000144�00000073723�07713556646�020141� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i1302(){
/* the cost is 1593 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
double t125;
double t126;
double t127;
double t128;
double t129;
double t130;
double t131;
double t132;
double t133;
double t134;
double t135;
double t136;
double t137;
double t138;
double t139;
double t140;
double t141;
double t142;
double t143;
double t144;
double t145;
double t146;
double t147;
double t148;
double t149;
double t150;
double t151;
double t152;
double t153;
double t154;
double t155;
double t156;
double t157;
double t158;
double t159;
double t160;
double t161;
double t162;
double t163;
double t164;
double t165;
double t166;
double t167;
double t168;
double t169;
double t170;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=int_v_p120-int_v_r10;
double*restrictxx int_v_list002=int_v_list00[2];
t4=t3*int_v_list002[0];
t5=t4+t2;
t2=0.5*int_v_ooze;
t4=t2*t5;
t6=int_v_W0-int_v_p340;
t7=t6*int_v_list003[0];
t8=int_v_p340-int_v_r30;
t9=t8*int_v_list002[0];
t10=t9+t7;
t7=int_v_zeta34*int_v_ooze;
t9=int_v_oo2zeta12*t7;
t7=(-1)*t9;
t9=t7*t10;
t11=t9+t4;
t12=t6*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t13=t8*int_v_list001[0];
t14=t13+t12;
t12=int_v_oo2zeta12*t14;
t13=t12+t11;
t11=t2*int_v_list003[0];
double*restrictxx int_v_list004=int_v_list00[4];
t15=t6*int_v_list004[0];
t16=t8*int_v_list003[0];
t17=t16+t15;
t15=t1*t17;
t16=t15+t11;
t15=t3*t10;
t18=t15+t16;
t15=t1*t18;
t16=t15+t13;
t13=t2*int_v_list002[0];
t15=t1*t10;
t19=t15+t13;
t15=t3*t14;
t20=t15+t19;
t15=t3*t20;
t19=t15+t16;
t15=int_v_ooze*2;
t16=0.5*t15;
t21=t16*t19;
t22=t16*t10;
t23=int_v_zeta12*int_v_ooze;
t24=int_v_oo2zeta34*t23;
t23=t24*(-1);
t24=t23*int_v_list003[0];
t25=int_v_oo2zeta34*int_v_list002[0];
t26=t25+t24;
t24=t6*t17;
t25=t24+t26;
t24=t8*t10;
t27=t24+t25;
t24=t1*t27;
t25=t24+t22;
t22=t23*int_v_list002[0];
t24=int_v_oo2zeta34*int_v_list001[0];
t28=t24+t22;
t22=t6*t10;
t24=t22+t28;
t22=t8*t14;
t29=t22+t24;
t22=t3*t29;
t24=t22+t25;
t22=int_v_zeta34*t15;
t15=int_v_oo2zeta12*t22;
t22=(-1)*t15;
t15=t22*t24;
t25=t15+t21;
t15=t16*t14;
t21=t1*t29;
t30=t21+t15;
t15=t23*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t21=int_v_oo2zeta34*int_v_list000[0];
t31=t21+t15;
t15=t6*t14;
t21=t15+t31;
t15=t6*int_v_list001[0];
t32=t8*int_v_list000[0];
t33=t32+t15;
t15=t8*t33;
t32=t15+t21;
t15=t3*t32;
t21=t15+t30;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list12=int_v_list1[2];
double*restrictxx int_v_list120=int_v_list12[0];
int_v_list120[17]=t21;
t15=int_v_oo2zeta12*2;
t30=t15*t21;
t34=t30+t25;
t25=t16*t18;
t30=t7*t27;
t35=t30+t25;
t25=int_v_oo2zeta12*t29;
t36=t25+t35;
t35=t16*t17;
t37=t23*int_v_list004[0];
t23=int_v_oo2zeta34*int_v_list003[0];
t38=t23+t37;
double*restrictxx int_v_list005=int_v_list00[5];
t23=t6*int_v_list005[0];
t37=t8*int_v_list004[0];
t39=t37+t23;
t23=t6*t39;
t37=t23+t38;
t23=t8*t17;
t40=t23+t37;
t23=t1*t40;
t37=t23+t35;
t23=t3*t27;
t35=t23+t37;
t23=t1*t35;
t37=t23+t36;
t23=t3*t24;
t36=t23+t37;
t23=t1*t36;
t37=t23+t34;
t23=t16*t20;
t34=t7*t29;
t41=t34+t23;
t23=int_v_oo2zeta12*t32;
t42=t23+t41;
t41=t1*t24;
t43=t41+t42;
t41=t3*t21;
t42=t41+t43;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list22=int_v_list2[2];
double*restrictxx int_v_list220=int_v_list22[0];
int_v_list220[35]=t42;
t41=t3*t42;
t43=t41+t37;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list32=int_v_list3[2];
double*restrictxx int_v_list320=int_v_list32[0];
int_v_list320[59]=t43;
t37=int_v_W2-int_v_p342;
t41=t37*int_v_list003[0];
t44=int_v_p342-int_v_r32;
t45=t44*int_v_list002[0];
t46=t45+t41;
t41=t7*t46;
t45=t37*int_v_list002[0];
t47=t44*int_v_list001[0];
t48=t47+t45;
t45=int_v_oo2zeta12*t48;
t47=t45+t41;
t49=t37*int_v_list004[0];
t50=t44*int_v_list003[0];
t51=t50+t49;
t49=t1*t51;
t50=t3*t46;
t52=t50+t49;
t49=t1*t52;
t50=t49+t47;
t49=t1*t46;
t53=t3*t48;
t54=t53+t49;
t49=t3*t54;
t53=t49+t50;
t49=t2*t53;
t50=t37*t18;
t55=t44*t20;
t56=t55+t50;
t50=t22*t56;
t55=t50+t49;
t50=t37*t20;
t57=t2*int_v_list001[0];
t58=t1*t14;
t59=t58+t57;
t58=t3*t33;
t60=t58+t59;
double**restrictxx int_v_list11=int_v_list1[1];
double*restrictxx int_v_list110=int_v_list11[0];
int_v_list110[8]=t60;
t58=t44*t60;
t59=t58+t50;
int_v_list120[16]=t59;
t50=t15*t59;
t58=t50+t55;
t50=t2*t52;
t55=t37*t17;
t61=t44*t10;
t62=t61+t55;
t55=t7*t62;
t61=t55+t50;
t63=t37*t10;
t64=t44*t14;
t65=t64+t63;
t63=int_v_oo2zeta12*t65;
t64=t63+t61;
t61=t2*t51;
t66=t37*t39;
t67=t44*t17;
t68=t67+t66;
t66=t1*t68;
t67=t66+t61;
t66=t3*t62;
t69=t66+t67;
t66=t1*t69;
t67=t66+t64;
t64=t3*t56;
t66=t64+t67;
t64=t1*t66;
t67=t64+t58;
t58=t37*t19;
t64=t1*int_v_list002[0];
t70=t3*int_v_list001[0];
t71=t70+t64;
t64=t16*t71;
t70=t7*int_v_list002[0];
t72=int_v_oo2zeta12*int_v_list001[0];
t73=t72+t70;
t70=t1*t5;
t72=t70+t73;
t70=t3*t71;
t74=t70+t72;
t70=t6*t74;
t72=t70+t64;
t64=t7*int_v_list001[0];
t70=int_v_oo2zeta12*int_v_list000[0];
t75=t70+t64;
t64=t1*t71;
t70=t64+t75;
t64=t1*int_v_list001[0];
t76=t3*int_v_list000[0];
t77=t76+t64;
double**restrictxx int_v_list10=int_v_list1[0];
double*restrictxx int_v_list100=int_v_list10[0];
int_v_list100[2]=t77;
t64=t3*t77;
t76=t64+t70;
double**restrictxx int_v_list20=int_v_list2[0];
double*restrictxx int_v_list200=int_v_list20[0];
int_v_list200[5]=t76;
t64=t8*t76;
t70=t64+t72;
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t70;
t64=t44*t70;
t72=t64+t58;
int_v_list220[34]=t72;
t58=t3*t72;
t64=t58+t67;
int_v_list320[58]=t64;
t58=int_v_W1-int_v_p341;
t67=t58*int_v_list003[0];
t78=int_v_p341-int_v_r31;
t79=t78*int_v_list002[0];
t80=t79+t67;
t67=t7*t80;
t79=t58*int_v_list002[0];
t81=t78*int_v_list001[0];
t82=t81+t79;
t79=int_v_oo2zeta12*t82;
t81=t79+t67;
t83=t58*int_v_list004[0];
t84=t78*int_v_list003[0];
t85=t84+t83;
t83=t1*t85;
t84=t3*t80;
t86=t84+t83;
t83=t1*t86;
t84=t83+t81;
t83=t1*t80;
t87=t3*t82;
t88=t87+t83;
t83=t3*t88;
t87=t83+t84;
t83=t2*t87;
t84=t58*t18;
t89=t78*t20;
t90=t89+t84;
t84=t22*t90;
t89=t84+t83;
t84=t58*t20;
t91=t78*t60;
t92=t91+t84;
int_v_list120[15]=t92;
t84=t15*t92;
t91=t84+t89;
t84=t2*t86;
t89=t58*t17;
t93=t78*t10;
t94=t93+t89;
t89=t7*t94;
t93=t89+t84;
t95=t58*t10;
t96=t78*t14;
t97=t96+t95;
t95=int_v_oo2zeta12*t97;
t96=t95+t93;
t93=t2*t85;
t98=t58*t39;
t99=t78*t17;
t100=t99+t98;
t98=t1*t100;
t99=t98+t93;
t93=t3*t94;
t98=t93+t99;
t93=t1*t98;
t99=t93+t96;
t93=t3*t90;
t96=t93+t99;
t93=t1*t96;
t99=t93+t91;
t91=t58*t19;
t93=t78*t70;
t101=t93+t91;
int_v_list220[33]=t101;
t91=t3*t101;
t93=t91+t99;
int_v_list320[57]=t93;
t91=t37*t51;
t99=t26+t91;
t91=t44*t46;
t102=t91+t99;
t91=t1*t102;
t99=t37*t46;
t103=t28+t99;
t99=t44*t48;
t104=t99+t103;
t99=t3*t104;
t103=t99+t91;
t91=t22*t103;
t99=t1*t104;
t105=t37*t48;
t106=t31+t105;
t105=t37*int_v_list001[0];
t107=t44*int_v_list000[0];
t108=t107+t105;
t105=t44*t108;
t107=t105+t106;
t105=t3*t107;
t106=t105+t99;
int_v_list120[14]=t106;
t99=t15*t106;
t105=t99+t91;
t91=t7*t102;
t99=int_v_oo2zeta12*t104;
t109=t99+t91;
t110=t37*int_v_list005[0];
t111=t44*int_v_list004[0];
t112=t111+t110;
t110=t37*t112;
t111=t38+t110;
t110=t44*t51;
t112=t110+t111;
t110=t1*t112;
t111=t3*t102;
t113=t111+t110;
t110=t1*t113;
t111=t110+t109;
t110=t3*t103;
t114=t110+t111;
t110=t1*t114;
t111=t110+t105;
t105=t7*t104;
t110=int_v_oo2zeta12*t107;
t115=t110+t105;
t116=t1*t103;
t117=t116+t115;
t116=t3*t106;
t118=t116+t117;
int_v_list220[32]=t118;
t116=t3*t118;
t117=t116+t111;
int_v_list320[56]=t117;
t111=t37*t85;
t116=t44*t80;
t119=t116+t111;
t111=t1*t119;
t116=t37*t80;
t120=t44*t82;
t121=t120+t116;
t116=t3*t121;
t120=t116+t111;
t111=t22*t120;
t116=t1*t121;
t122=t37*t82;
t123=t58*int_v_list001[0];
t124=t78*int_v_list000[0];
t125=t124+t123;
t123=t44*t125;
t124=t123+t122;
t122=t3*t124;
t123=t122+t116;
int_v_list120[13]=t123;
t116=t15*t123;
t122=t116+t111;
t111=t7*t119;
t116=int_v_oo2zeta12*t121;
t126=t116+t111;
t127=t58*int_v_list005[0];
t128=t78*int_v_list004[0];
t129=t128+t127;
t127=t37*t129;
t128=t44*t85;
t130=t128+t127;
t127=t1*t130;
t128=t3*t119;
t131=t128+t127;
t127=t1*t131;
t128=t127+t126;
t126=t3*t120;
t127=t126+t128;
t126=t1*t127;
t128=t126+t122;
t122=t37*t87;
t126=t58*t74;
t132=t78*t76;
t133=t132+t126;
int_v_list210[15]=t133;
t126=t44*t133;
t132=t126+t122;
int_v_list220[31]=t132;
t122=t3*t132;
t126=t122+t128;
int_v_list320[55]=t126;
t122=t58*t85;
t128=t26+t122;
t26=t78*t80;
t122=t26+t128;
t26=t1*t122;
t128=t58*t80;
t134=t28+t128;
t28=t78*t82;
t128=t28+t134;
t28=t3*t128;
t134=t28+t26;
t26=t22*t134;
t28=t1*t128;
t135=t58*t82;
t136=t31+t135;
t31=t78*t125;
t135=t31+t136;
t31=t3*t135;
t136=t31+t28;
int_v_list120[12]=t136;
t28=t15*t136;
t31=t28+t26;
t26=t7*t122;
t28=int_v_oo2zeta12*t128;
t137=t28+t26;
t138=t58*t129;
t139=t38+t138;
t38=t78*t85;
t138=t38+t139;
t38=t1*t138;
t139=t3*t122;
t140=t139+t38;
t38=t1*t140;
t139=t38+t137;
t38=t3*t134;
t141=t38+t139;
t38=t1*t141;
t139=t38+t31;
t31=t7*t128;
t38=int_v_oo2zeta12*t135;
t142=t38+t31;
t143=t1*t134;
t144=t143+t142;
t143=t3*t136;
t145=t143+t144;
int_v_list220[30]=t145;
t143=t3*t145;
t144=t143+t139;
int_v_list320[54]=t144;
t139=int_v_W2-int_v_p122;
t143=t139*t36;
t146=int_v_p122-int_v_r12;
t147=t146*t42;
t148=t147+t143;
int_v_list320[53]=t148;
t143=t2*t19;
t147=t139*t66;
t149=t147+t143;
t147=t146*t72;
t150=t147+t149;
int_v_list320[52]=t150;
t147=t139*t96;
t149=t146*t101;
t151=t149+t147;
int_v_list320[51]=t151;
t147=t16*t53;
t149=t139*t114;
t152=t149+t147;
t147=t146*t118;
t149=t147+t152;
int_v_list320[50]=t149;
t147=t139*t127;
t152=t83+t147;
t83=t146*t132;
t147=t83+t152;
int_v_list320[49]=t147;
t83=t139*t141;
t152=t146*t145;
t153=t152+t83;
int_v_list320[48]=t153;
t83=int_v_W1-int_v_p121;
t152=t36*t83;
t36=int_v_p121-int_v_r11;
t154=t36*t42;
t42=t154+t152;
int_v_list320[47]=t42;
t152=t83*t66;
t66=t36*t72;
t72=t66+t152;
int_v_list320[46]=t72;
t66=t83*t96;
t96=t143+t66;
t66=t36*t101;
t101=t66+t96;
int_v_list320[45]=t101;
t66=t83*t114;
t96=t36*t118;
t114=t96+t66;
int_v_list320[44]=t114;
t66=t83*t127;
t96=t49+t66;
t49=t36*t132;
t66=t49+t96;
int_v_list320[43]=t66;
t49=t16*t87;
t96=t83*t141;
t118=t96+t49;
t49=t36*t145;
t96=t49+t118;
int_v_list320[42]=t96;
t49=t7*t24;
t118=int_v_oo2zeta12*t21;
t127=t118+t49;
t49=t139*t35;
t118=t146*t24;
t132=t118+t49;
t49=t139*t132;
t118=t49+t127;
t49=t139*t24;
t132=t146*t21;
t141=t132+t49;
int_v_list220[29]=t141;
t49=t146*t141;
t132=t49+t118;
int_v_list320[41]=t132;
t49=t139*t18;
t118=t146*t20;
t141=t118+t49;
t49=t2*t141;
t118=t7*t56;
t143=t118+t49;
t49=int_v_oo2zeta12*t59;
t145=t49+t143;
t143=t2*t18;
t152=t139*t69;
t154=t152+t143;
t152=t146*t56;
t155=t152+t154;
t152=t139*t155;
t154=t152+t145;
t145=t2*t20;
t152=t139*t56;
t155=t152+t145;
t152=t146*t59;
t156=t152+t155;
int_v_list220[28]=t156;
t152=t146*t156;
t155=t152+t154;
int_v_list320[40]=t155;
t152=t7*t90;
t154=int_v_oo2zeta12*t92;
t156=t154+t152;
t157=t139*t98;
t158=t146*t90;
t159=t158+t157;
t157=t139*t159;
t158=t157+t156;
t156=t139*t90;
t157=t146*t92;
t159=t157+t156;
int_v_list220[27]=t159;
t156=t146*t159;
t157=t156+t158;
int_v_list320[39]=t157;
t156=t139*t52;
t158=t4+t156;
t156=t146*t54;
t159=t156+t158;
t156=t16*t159;
t158=t7*t103;
t160=t158+t156;
t156=int_v_oo2zeta12*t106;
t161=t156+t160;
t160=t16*t52;
t162=t139*t113;
t163=t162+t160;
t160=t146*t103;
t162=t160+t163;
t160=t139*t162;
t162=t160+t161;
t160=t16*t54;
t161=t139*t103;
t163=t161+t160;
t160=t146*t106;
t161=t160+t163;
int_v_list220[26]=t161;
t160=t146*t161;
t161=t160+t162;
int_v_list320[38]=t161;
t160=t139*t86;
t162=t146*t88;
t163=t162+t160;
t160=t2*t163;
t162=t7*t120;
t164=t162+t160;
t160=int_v_oo2zeta12*t123;
t165=t160+t164;
t164=t139*t131;
t166=t84+t164;
t84=t146*t120;
t164=t84+t166;
t84=t139*t164;
t164=t84+t165;
t84=t139*t120;
t165=t2*t88;
t166=t165+t84;
t84=t146*t123;
t123=t84+t166;
int_v_list220[25]=t123;
t84=t146*t123;
t123=t84+t164;
int_v_list320[37]=t123;
t84=t7*t134;
t164=int_v_oo2zeta12*t136;
t165=t164+t84;
t166=t139*t140;
t167=t146*t134;
t168=t167+t166;
t166=t139*t168;
t167=t166+t165;
t165=t139*t134;
t166=t146*t136;
t168=t166+t165;
int_v_list220[24]=t168;
t165=t146*t168;
t166=t165+t167;
int_v_list320[36]=t166;
t165=t83*t35;
t35=t36*t24;
t167=t35+t165;
t35=t139*t167;
t165=t83*t24;
t24=t36*t21;
t21=t24+t165;
int_v_list220[23]=t21;
t24=t146*t21;
t165=t24+t35;
int_v_list320[35]=t165;
t24=t83*t18;
t18=t36*t20;
t35=t18+t24;
t18=t2*t35;
t24=t83*t69;
t69=t36*t56;
t168=t69+t24;
t24=t139*t168;
t69=t24+t18;
t24=t83*t56;
t56=t36*t59;
t59=t56+t24;
int_v_list220[22]=t59;
t24=t146*t59;
t56=t24+t69;
int_v_list320[34]=t56;
t24=t83*t98;
t69=t143+t24;
t24=t36*t90;
t98=t24+t69;
t24=t139*t98;
t69=t83*t90;
t90=t145+t69;
t69=t36*t92;
t92=t69+t90;
int_v_list220[21]=t92;
t69=t146*t92;
t90=t69+t24;
int_v_list320[33]=t90;
t24=t83*t52;
t52=t36*t54;
t69=t52+t24;
t24=t16*t69;
t52=t83*t113;
t113=t36*t103;
t143=t113+t52;
t52=t139*t143;
t113=t52+t24;
t24=t83*t103;
t52=t36*t106;
t103=t52+t24;
int_v_list220[20]=t103;
t24=t146*t103;
t52=t24+t113;
int_v_list320[32]=t52;
t24=t83*t86;
t106=t4+t24;
t4=t36*t88;
t24=t4+t106;
t4=t2*t24;
t106=t83*t131;
t113=t50+t106;
t50=t36*t120;
t106=t50+t113;
t50=t139*t106;
t113=t50+t4;
t4=t37*t24;
t50=t83*t88;
t120=t2*t71;
t131=t120+t50;
t50=t1*t82;
t145=t3*t125;
t169=t145+t50;
int_v_list110[6]=t169;
t50=t36*t169;
t145=t50+t131;
int_v_list210[9]=t145;
t50=t44*t145;
t131=t50+t4;
int_v_list220[19]=t131;
t4=t146*t131;
t50=t4+t113;
int_v_list320[31]=t50;
t4=t16*t86;
t86=t83*t140;
t113=t86+t4;
t4=t36*t134;
t86=t4+t113;
t4=t139*t86;
t113=t16*t88;
t140=t83*t134;
t134=t140+t113;
t113=t36*t136;
t136=t113+t134;
int_v_list220[18]=t136;
t113=t146*t136;
t134=t113+t4;
int_v_list320[30]=t134;
t4=t83*t167;
t113=t127+t4;
t4=t36*t21;
t21=t4+t113;
int_v_list320[29]=t21;
t4=t49+t118;
t49=t83*t168;
t113=t49+t4;
t4=t36*t59;
t49=t4+t113;
int_v_list320[28]=t49;
t4=t152+t18;
t18=t154+t4;
t4=t83*t98;
t59=t4+t18;
t4=t36*t92;
t18=t4+t59;
int_v_list320[27]=t18;
t4=t156+t158;
t59=t83*t143;
t92=t59+t4;
t4=t36*t103;
t59=t4+t92;
int_v_list320[26]=t59;
t4=t2*t69;
t92=t162+t4;
t4=t160+t92;
t92=t83*t106;
t98=t92+t4;
t4=t36*t131;
t92=t4+t98;
int_v_list320[25]=t92;
t4=t16*t24;
t98=t84+t4;
t4=t164+t98;
t84=t83*t86;
t86=t84+t4;
t4=t36*t136;
t84=t4+t86;
int_v_list320[24]=t84;
t4=t139*t27;
t86=t146*t29;
t98=t86+t4;
t4=t22*t98;
t86=t139*t29;
t103=t146*t32;
t106=t103+t86;
int_v_list120[11]=t106;
t86=t15*t106;
t103=t86+t4;
t4=t25+t30;
t25=t139*t40;
t30=t146*t27;
t86=t30+t25;
t25=t139*t86;
t30=t25+t4;
t25=t146*t98;
t86=t25+t30;
t25=t139*t86;
t30=t25+t103;
t25=t23+t34;
t23=t139*t98;
t34=t23+t25;
t23=t146*t106;
t86=t23+t34;
int_v_list220[17]=t86;
t23=t146*t86;
t34=t23+t30;
int_v_list320[23]=t34;
t23=t12+t9;
t9=t139*t17;
t12=t146*t10;
t30=t12+t9;
t9=t139*t30;
t12=t9+t23;
t9=t139*t10;
t86=t146*t14;
t98=t86+t9;
t9=t146*t98;
t86=t9+t12;
t9=3*int_v_ooze;
t12=t9*0.5;
t9=t12*t86;
t103=t22*t30;
t106=t15*t98;
t113=t106+t103;
t103=t7*t17;
t106=int_v_oo2zeta12*t10;
t118=t106+t103;
t103=t139*t39;
t39=t146*t17;
t106=t39+t103;
t39=t139*t106;
t103=t39+t118;
t39=t146*t30;
t30=t39+t103;
t39=t139*t30;
t30=t39+t113;
t39=t146*t86;
t103=t39+t30;
t30=t37*t103;
t39=t30+t9;
t9=t22*t98;
t30=t139*t14;
t106=t146*t33;
t113=t106+t30;
int_v_list110[5]=t113;
t30=t15*t113;
t106=t30+t9;
t9=t139*t86;
t30=t9+t106;
t9=t139*int_v_list003[0];
t106=t146*int_v_list002[0];
t113=t106+t9;
t9=t139*t113;
t106=t73+t9;
t9=t139*int_v_list002[0];
t118=t146*int_v_list001[0];
t127=t118+t9;
t9=t146*t127;
t118=t9+t106;
t9=t6*t118;
t106=t139*t127;
t131=t75+t106;
t106=t139*int_v_list001[0];
t136=t146*int_v_list000[0];
t140=t136+t106;
int_v_list100[1]=t140;
t106=t146*t140;
t136=t106+t131;
int_v_list200[2]=t136;
t106=t8*t136;
t131=t106+t9;
int_v_list210[8]=t131;
t9=t146*t131;
t106=t9+t30;
double**restrictxx int_v_list31=int_v_list3[1];
double*restrictxx int_v_list310=int_v_list31[0];
int_v_list310[11]=t106;
t9=t44*t106;
t30=t9+t39;
int_v_list320[22]=t30;
t9=t58*t103;
t39=t78*t106;
t103=t39+t9;
int_v_list320[21]=t103;
t9=t2*t113;
t39=t41+t9;
t9=t45+t39;
t39=t139*t51;
t41=t11+t39;
t39=t146*t46;
t45=t39+t41;
t39=t139*t45;
t41=t39+t9;
t9=t139*t46;
t39=t13+t9;
t9=t146*t48;
t106=t9+t39;
t9=t146*t106;
t39=t9+t41;
t9=t16*t39;
t41=t16*t46;
t113=t139*t102;
t143=t113+t41;
t41=t146*t104;
t113=t41+t143;
t41=t22*t113;
t143=t41+t9;
t9=t16*t48;
t41=t139*t104;
t152=t41+t9;
t9=t146*t107;
t41=t9+t152;
int_v_list120[8]=t41;
t9=t15*t41;
t152=t9+t143;
t9=t16*t45;
t45=t91+t9;
t9=t99+t45;
t45=t16*t51;
t91=t139*t112;
t99=t91+t45;
t45=t146*t102;
t91=t45+t99;
t45=t139*t91;
t91=t45+t9;
t9=t146*t113;
t45=t9+t91;
t9=t139*t45;
t45=t9+t152;
t9=t16*t106;
t91=t105+t9;
t9=t110+t91;
t91=t139*t113;
t99=t91+t9;
t9=t146*t41;
t41=t9+t99;
int_v_list220[14]=t41;
t9=t146*t41;
t41=t9+t45;
int_v_list320[20]=t41;
t9=t139*t85;
t45=t146*t80;
t91=t45+t9;
t9=t139*t91;
t45=t81+t9;
t9=t139*t80;
t81=t146*t82;
t99=t81+t9;
t9=t146*t99;
t81=t9+t45;
t9=t12*t81;
t12=t22*t91;
t45=t15*t99;
t105=t45+t12;
t12=t139*t129;
t45=t146*t85;
t110=t45+t12;
t12=t139*t110;
t45=t7*t85;
t110=int_v_oo2zeta12*t80;
t113=t110+t45;
t45=t113+t12;
t12=t146*t91;
t91=t12+t45;
t12=t139*t91;
t45=t12+t105;
t12=t146*t81;
t91=t12+t45;
t12=t37*t91;
t45=t12+t9;
t9=t22*t99;
t12=t139*t82;
t91=t146*t125;
t105=t91+t12;
int_v_list110[3]=t105;
t12=t15*t105;
t91=t12+t9;
t9=t139*t81;
t12=t9+t91;
t9=t58*t118;
t91=t78*t136;
t105=t91+t9;
int_v_list210[6]=t105;
t9=t146*t105;
t91=t9+t12;
int_v_list310[9]=t91;
t9=t44*t91;
t12=t9+t45;
int_v_list320[19]=t12;
t9=t139*t122;
t45=t146*t128;
t91=t45+t9;
t9=t22*t91;
t45=t139*t128;
t110=t146*t135;
t113=t110+t45;
int_v_list120[6]=t113;
t45=t15*t113;
t110=t45+t9;
t9=t139*t138;
t45=t146*t122;
t129=t45+t9;
t9=t139*t129;
t45=t137+t9;
t9=t146*t91;
t129=t9+t45;
t9=t139*t129;
t45=t9+t110;
t9=t139*t91;
t91=t142+t9;
t9=t146*t113;
t110=t9+t91;
int_v_list220[12]=t110;
t9=t146*t110;
t91=t9+t45;
int_v_list320[18]=t91;
t9=t83*t27;
t45=t36*t29;
t110=t45+t9;
t9=t7*t110;
t45=t83*t29;
t29=t36*t32;
t32=t29+t45;
int_v_list120[5]=t32;
t29=int_v_oo2zeta12*t32;
t45=t29+t9;
t9=t83*t40;
t29=t36*t27;
t27=t29+t9;
t9=t139*t27;
t29=t146*t110;
t40=t29+t9;
t9=t139*t40;
t29=t9+t45;
t9=t139*t110;
t40=t146*t32;
t45=t40+t9;
int_v_list220[11]=t45;
t9=t146*t45;
t40=t9+t29;
int_v_list320[17]=t40;
t9=t83*t62;
t29=t36*t65;
t45=t29+t9;
t9=t7*t45;
t29=t83*t17;
t113=t36*t10;
t129=t113+t29;
t29=t139*t129;
t113=t83*t10;
t137=t36*t14;
t142=t137+t113;
t113=t146*t142;
t137=t113+t29;
t29=t2*t137;
t113=t29+t9;
t9=t83*t65;
t29=t37*t14;
t143=t44*t33;
t152=t143+t29;
t29=t36*t152;
t143=t29+t9;
int_v_list120[4]=t143;
t9=int_v_oo2zeta12*t143;
t29=t9+t113;
t9=t83*t68;
t68=t36*t62;
t62=t68+t9;
t9=t139*t62;
t68=t2*t129;
t113=t68+t9;
t9=t146*t45;
t154=t9+t113;
t9=t139*t154;
t113=t9+t29;
t9=t139*t45;
t29=t2*t142;
t154=t29+t9;
t9=t146*t143;
t29=t9+t154;
int_v_list220[10]=t29;
t9=t146*t29;
t29=t9+t113;
int_v_list320[16]=t29;
t9=t83*t94;
t113=t2*t10;
t10=t113+t9;
t9=t36*t97;
t113=t9+t10;
t9=t7*t113;
t10=t83*t97;
t154=t2*t14;
t156=t154+t10;
t10=t58*t14;
t158=t78*t33;
t160=t158+t10;
t10=t36*t160;
t158=t10+t156;
int_v_list120[3]=t158;
t10=int_v_oo2zeta12*t158;
t156=t10+t9;
t9=t83*t100;
t10=t2*t17;
t17=t10+t9;
t9=t36*t94;
t10=t9+t17;
t9=t139*t10;
t17=t146*t113;
t94=t17+t9;
t9=t139*t94;
t17=t9+t156;
t9=t139*t113;
t94=t146*t158;
t100=t94+t9;
int_v_list220[9]=t100;
t9=t146*t100;
t94=t9+t17;
int_v_list320[15]=t94;
t9=t83*t51;
t17=t36*t46;
t51=t17+t9;
t9=t139*t51;
t17=t83*int_v_list003[0];
t100=t36*int_v_list002[0];
t156=t100+t17;
t17=t2*t156;
t100=t17+t9;
t9=t83*t46;
t46=t36*t48;
t162=t46+t9;
t9=t146*t162;
t46=t9+t100;
t9=t16*t46;
t100=t83*t102;
t164=t36*t104;
t167=t164+t100;
t100=t7*t167;
t164=t100+t9;
t9=t83*t104;
t100=t36*t107;
t104=t100+t9;
int_v_list120[2]=t104;
t9=int_v_oo2zeta12*t104;
t100=t9+t164;
t9=t16*t51;
t107=t83*t112;
t112=t36*t102;
t102=t112+t107;
t107=t139*t102;
t112=t107+t9;
t9=t146*t167;
t107=t9+t112;
t9=t139*t107;
t107=t9+t100;
t9=t16*t162;
t100=t139*t167;
t112=t100+t9;
t9=t146*t104;
t100=t9+t112;
int_v_list220[8]=t100;
t9=t146*t100;
t100=t9+t107;
int_v_list320[14]=t100;
t9=t83*t85;
t107=t11+t9;
t9=t36*t80;
t11=t9+t107;
t9=t139*t11;
t107=t83*t80;
t112=t13+t107;
t13=t36*t82;
t107=t13+t112;
t13=t146*t107;
t112=t13+t9;
t9=t2*t112;
t13=t37*t11;
t164=t44*t107;
t168=t164+t13;
t13=t7*t168;
t164=t13+t9;
t9=t37*t107;
t13=t83*t82;
t170=t57+t13;
t13=t36*t125;
t125=t13+t170;
int_v_list110[0]=t125;
t13=t44*t125;
t170=t13+t9;
int_v_list120[1]=t170;
t9=int_v_oo2zeta12*t170;
t13=t9+t164;
t9=t2*t11;
t164=t83*t130;
t130=t61+t164;
t61=t36*t119;
t119=t61+t130;
t61=t139*t119;
t130=t61+t9;
t9=t146*t168;
t61=t9+t130;
t9=t139*t61;
t61=t9+t13;
t9=t2*t107;
t13=t139*t168;
t130=t13+t9;
t9=t146*t170;
t13=t9+t130;
int_v_list220[7]=t13;
t9=t146*t13;
t13=t9+t61;
int_v_list320[13]=t13;
t9=t16*t80;
t61=t83*t122;
t80=t61+t9;
t9=t36*t128;
t61=t9+t80;
t9=t7*t61;
t80=t16*t82;
t130=t83*t128;
t128=t130+t80;
t80=t36*t135;
t130=t80+t128;
int_v_list120[0]=t130;
t80=int_v_oo2zeta12*t130;
t128=t80+t9;
t9=t16*t85;
t80=t83*t138;
t85=t80+t9;
t9=t36*t122;
t80=t9+t85;
t9=t139*t80;
t85=t146*t61;
t122=t85+t9;
t9=t139*t122;
t85=t9+t128;
t9=t139*t61;
t122=t146*t130;
t128=t122+t9;
int_v_list220[6]=t128;
t9=t146*t128;
t122=t9+t85;
int_v_list320[12]=t122;
t9=t83*t27;
t27=t4+t9;
t4=t36*t110;
t9=t4+t27;
t4=t139*t9;
t27=t83*t110;
t85=t25+t27;
t25=t36*t32;
t27=t25+t85;
int_v_list220[5]=t27;
t25=t146*t27;
t85=t25+t4;
int_v_list320[11]=t85;
t4=t63+t55;
t25=t83*t62;
t55=t25+t4;
t4=t36*t45;
t25=t4+t55;
t4=t139*t25;
t55=t83*t129;
t62=t23+t55;
t23=t36*t142;
t55=t23+t62;
t23=t2*t55;
t62=t23+t4;
t4=t37*t55;
t63=t83*t156;
t128=t73+t63;
t63=t83*int_v_list002[0];
t73=t36*int_v_list001[0];
t129=t73+t63;
t63=t36*t129;
t73=t63+t128;
t63=t6*t73;
t6=t83*t129;
t128=t75+t6;
t6=t83*int_v_list001[0];
t75=t36*int_v_list000[0];
t135=t75+t6;
int_v_list100[0]=t135;
t6=t36*t135;
t75=t6+t128;
int_v_list200[0]=t75;
t6=t8*t75;
t8=t6+t63;
int_v_list210[2]=t8;
t6=t44*t8;
t63=t6+t4;
int_v_list220[4]=t63;
t4=t146*t63;
t6=t4+t62;
int_v_list320[10]=t6;
t4=t89+t68;
t62=t95+t4;
t4=t83*t10;
t10=t4+t62;
t4=t36*t113;
t62=t4+t10;
t4=t139*t62;
t10=t16*t142;
t68=t58*t55;
t89=t68+t10;
t10=t78*t8;
t68=t10+t89;
int_v_list220[3]=t68;
t10=t146*t68;
t89=t10+t4;
int_v_list320[9]=t89;
t4=t83*t51;
t10=t47+t4;
t4=t36*t162;
t47=t4+t10;
t4=t16*t47;
t10=t83*t102;
t95=t109+t10;
t10=t36*t167;
t102=t10+t95;
t10=t139*t102;
t95=t10+t4;
t4=t83*t167;
t10=t115+t4;
t4=t36*t104;
t109=t4+t10;
int_v_list220[2]=t109;
t4=t146*t109;
t10=t4+t95;
int_v_list320[8]=t10;
t4=t67+t17;
t17=t79+t4;
t4=t83*t11;
t67=t4+t17;
t4=t36*t107;
t17=t4+t67;
t4=t2*t17;
t67=t2*t51;
t51=t111+t67;
t67=t116+t51;
t51=t83*t119;
t79=t51+t67;
t51=t36*t168;
t67=t51+t79;
t51=t139*t67;
t79=t51+t4;
t4=t37*t17;
t51=t16*t129;
t95=t58*t73;
t111=t95+t51;
t51=t78*t75;
t95=t51+t111;
int_v_list210[0]=t95;
t51=t44*t95;
t111=t51+t4;
int_v_list220[1]=t111;
t4=t146*t111;
t51=t4+t79;
int_v_list320[7]=t51;
t4=t16*t11;
t11=t26+t4;
t4=t28+t11;
t11=t83*t80;
t26=t11+t4;
t4=t36*t61;
t11=t4+t26;
t4=t139*t11;
t26=t16*t107;
t28=t31+t26;
t26=t38+t28;
t28=t83*t61;
t31=t28+t26;
t26=t36*t130;
t28=t26+t31;
int_v_list220[0]=t28;
t26=t146*t28;
t31=t26+t4;
int_v_list320[6]=t31;
t4=t22*t110;
t26=t15*t32;
t32=t26+t4;
t4=t83*t9;
t9=t4+t32;
t4=t36*t27;
t26=t4+t9;
int_v_list320[5]=t26;
t4=t22*t45;
t9=t15*t143;
t27=t9+t4;
t4=t83*t25;
t9=t4+t27;
t4=t36*t63;
t25=t4+t9;
int_v_list320[4]=t25;
t4=t22*t113;
t9=t23+t4;
t4=t15*t158;
t23=t4+t9;
t4=t83*t62;
t9=t4+t23;
t4=t36*t68;
t23=t4+t9;
int_v_list320[3]=t23;
t4=t22*t167;
t9=t15*t104;
t27=t9+t4;
t4=t83*t102;
t9=t4+t27;
t4=t36*t109;
t27=t4+t9;
int_v_list320[2]=t27;
t4=t22*t168;
t9=t2*t47;
t32=t9+t4;
t4=t15*t170;
t9=t4+t32;
t4=t83*t67;
t32=t4+t9;
t4=t36*t111;
t9=t4+t32;
int_v_list320[1]=t9;
t4=t16*t17;
t32=t22*t61;
t38=t32+t4;
t4=t15*t130;
t32=t4+t38;
t4=t83*t11;
t11=t4+t32;
t4=t36*t28;
t28=t4+t11;
int_v_list320[0]=t28;
t4=t2*t74;
t11=t22*t20;
t32=t11+t4;
t11=t15*t60;
t38=t11+t32;
t11=t1*t19;
t32=t11+t38;
t11=t3*t70;
t38=t11+t32;
int_v_list310[29]=t38;
t11=t22*t54;
t32=t1*t48;
t45=t3*t108;
t61=t45+t32;
int_v_list110[7]=t61;
t32=t15*t61;
t45=t32+t11;
t11=t1*t53;
t32=t11+t45;
t11=t37*t74;
t45=t44*t76;
t62=t45+t11;
int_v_list210[16]=t62;
t11=t3*t62;
t45=t11+t32;
int_v_list310[28]=t45;
t11=t22*t88;
t32=t15*t169;
t63=t32+t11;
t11=t1*t87;
t32=t11+t63;
t11=t3*t133;
t63=t11+t32;
int_v_list310[27]=t63;
t11=t139*t19;
t32=t146*t70;
t67=t32+t11;
int_v_list310[26]=t67;
t11=t139*t53;
t32=t4+t11;
t11=t146*t62;
t68=t11+t32;
int_v_list310[25]=t68;
t11=t139*t87;
t32=t146*t133;
t79=t32+t11;
int_v_list310[24]=t79;
t11=t83*t19;
t19=t36*t70;
t32=t19+t11;
int_v_list310[23]=t32;
t11=t83*t53;
t19=t36*t62;
t53=t19+t11;
int_v_list310[22]=t53;
t11=t83*t87;
t19=t4+t11;
t4=t36*t133;
t11=t4+t19;
int_v_list310[21]=t11;
t4=t7*t20;
t19=int_v_oo2zeta12*t60;
t62=t19+t4;
t4=t139*t141;
t19=t4+t62;
t4=t139*t20;
t70=t146*t60;
t80=t70+t4;
int_v_list210[14]=t80;
t4=t146*t80;
t70=t4+t19;
int_v_list310[20]=t70;
t4=t139*t5;
t19=t146*t71;
t80=t19+t4;
t4=t2*t80;
t19=t7*t54;
t87=t19+t4;
t4=int_v_oo2zeta12*t61;
t102=t4+t87;
t87=t139*t159;
t104=t87+t102;
t87=t139*t54;
t102=t120+t87;
t87=t146*t61;
t109=t87+t102;
int_v_list210[13]=t109;
t87=t146*t109;
t102=t87+t104;
int_v_list310[19]=t102;
t87=t7*t88;
t104=int_v_oo2zeta12*t169;
t109=t104+t87;
t110=t139*t163;
t111=t110+t109;
t109=t139*t88;
t88=t146*t169;
t110=t88+t109;
int_v_list210[12]=t110;
t88=t146*t110;
t109=t88+t111;
int_v_list310[18]=t109;
t88=t139*t35;
t110=t83*t20;
t20=t36*t60;
t60=t20+t110;
int_v_list210[11]=t60;
t20=t146*t60;
t110=t20+t88;
int_v_list310[17]=t110;
t20=t83*t5;
t5=t36*t71;
t88=t5+t20;
t5=t2*t88;
t20=t139*t69;
t111=t20+t5;
t20=t83*t54;
t54=t36*t61;
t61=t54+t20;
int_v_list210[10]=t61;
t20=t146*t61;
t54=t20+t111;
int_v_list310[16]=t54;
t20=t139*t24;
t111=t146*t145;
t113=t111+t20;
int_v_list310[15]=t113;
t20=t83*t35;
t35=t62+t20;
t20=t36*t60;
t60=t20+t35;
int_v_list310[14]=t60;
t20=t4+t19;
t4=t83*t69;
t19=t4+t20;
t4=t36*t61;
t20=t4+t19;
int_v_list310[13]=t20;
t4=t87+t5;
t5=t104+t4;
t4=t83*t24;
t19=t4+t5;
t4=t36*t145;
t5=t4+t19;
int_v_list310[12]=t5;
t4=t22*t106;
t19=t2*t118;
t24=t19+t4;
t4=t139*t48;
t19=t57+t4;
t4=t146*t108;
t35=t4+t19;
int_v_list110[4]=t35;
t4=t15*t35;
t19=t4+t24;
t4=t139*t39;
t24=t4+t19;
t4=t16*t127;
t19=t37*t118;
t35=t19+t4;
t4=t44*t136;
t19=t4+t35;
int_v_list210[7]=t19;
t4=t146*t19;
t19=t4+t24;
int_v_list310[10]=t19;
t4=t7*t142;
t24=t83*t14;
t14=t36*t33;
t33=t14+t24;
int_v_list110[2]=t33;
t14=int_v_oo2zeta12*t33;
t24=t14+t4;
t4=t139*t137;
t14=t4+t24;
t4=t139*t142;
t24=t146*t33;
t35=t24+t4;
int_v_list210[5]=t35;
t4=t146*t35;
t24=t4+t14;
int_v_list310[8]=t24;
t4=t7*t162;
t14=t139*t156;
t35=t146*t129;
t39=t35+t14;
t14=t2*t39;
t35=t14+t4;
t4=t83*t48;
t14=t36*t108;
t48=t14+t4;
int_v_list110[1]=t48;
t4=int_v_oo2zeta12*t48;
t14=t4+t35;
t4=t139*t46;
t35=t4+t14;
t4=t139*t162;
t14=t2*t129;
t46=t14+t4;
t4=t146*t48;
t14=t4+t46;
int_v_list210[4]=t14;
t4=t146*t14;
t14=t4+t35;
int_v_list310[7]=t14;
t4=t7*t107;
t35=int_v_oo2zeta12*t125;
t46=t35+t4;
t4=t139*t112;
t35=t4+t46;
t4=t139*t107;
t46=t146*t125;
t57=t46+t4;
int_v_list210[3]=t57;
t4=t146*t57;
t46=t4+t35;
int_v_list310[6]=t46;
t4=t139*t55;
t35=t146*t8;
t57=t35+t4;
int_v_list310[5]=t57;
t4=t139*t47;
t35=t2*t73;
t61=t35+t4;
t4=t37*t73;
t62=t44*t75;
t69=t62+t4;
int_v_list210[1]=t69;
t4=t146*t69;
t62=t4+t61;
int_v_list310[4]=t62;
t4=t139*t17;
t61=t146*t95;
t87=t61+t4;
int_v_list310[3]=t87;
t4=t22*t142;
t61=t15*t33;
t33=t61+t4;
t4=t83*t55;
t55=t4+t33;
t4=t36*t8;
t8=t4+t55;
int_v_list310[2]=t8;
t4=t22*t162;
t33=t15*t48;
t48=t33+t4;
t4=t83*t47;
t33=t4+t48;
t4=t36*t69;
t47=t4+t33;
int_v_list310[1]=t47;
t4=t22*t107;
t33=t35+t4;
t4=t15*t125;
t35=t4+t33;
t4=t83*t17;
t17=t4+t35;
t4=t36*t95;
t33=t4+t17;
int_v_list310[0]=t33;
t4=t22*t71;
t17=t15*t77;
t35=t17+t4;
t4=t1*t74;
t1=t4+t35;
t4=t3*t76;
t3=t4+t1;
double**restrictxx int_v_list30=int_v_list3[0];
double*restrictxx int_v_list300=int_v_list30[0];
int_v_list300[9]=t3;
t1=t139*t74;
t4=t146*t76;
t17=t4+t1;
int_v_list300[8]=t17;
t1=t83*t74;
t4=t36*t76;
t35=t4+t1;
int_v_list300[7]=t35;
t1=t7*t71;
t4=int_v_oo2zeta12*t77;
t48=t4+t1;
t1=t139*t80;
t4=t1+t48;
t1=t139*t71;
t55=t146*t77;
t61=t55+t1;
int_v_list200[4]=t61;
t1=t146*t61;
t55=t1+t4;
int_v_list300[6]=t55;
t1=t139*t88;
t4=t83*t71;
t61=t36*t77;
t69=t61+t4;
int_v_list200[3]=t69;
t4=t146*t69;
t61=t4+t1;
int_v_list300[5]=t61;
t1=t83*t88;
t4=t48+t1;
t1=t36*t69;
t48=t1+t4;
int_v_list300[4]=t48;
t1=t22*t127;
t4=t15*t140;
t69=t4+t1;
t1=t139*t118;
t4=t1+t69;
t1=t146*t136;
t69=t1+t4;
int_v_list300[3]=t69;
t1=t7*t129;
t4=int_v_oo2zeta12*t135;
t7=t4+t1;
t1=t139*t39;
t4=t1+t7;
t1=t139*t129;
t7=t146*t135;
t39=t7+t1;
int_v_list200[1]=t39;
t1=t146*t39;
t7=t1+t4;
int_v_list300[2]=t7;
t1=t139*t73;
t4=t146*t75;
t39=t4+t1;
int_v_list300[1]=t39;
t1=t22*t129;
t4=t15*t135;
t15=t4+t1;
t1=t83*t73;
t4=t1+t15;
t1=t36*t75;
t15=t1+t4;
int_v_list300[0]=t15;
t1=t16*t98;
t4=t37*t86;
t22=t4+t1;
t1=t44*t131;
t4=t1+t22;
int_v_list220[16]=t4;
t1=t58*t86;
t22=t78*t131;
t36=t22+t1;
int_v_list220[15]=t36;
t1=t16*t99;
t16=t37*t81;
t22=t16+t1;
t1=t44*t105;
t16=t1+t22;
int_v_list220[13]=t16;
t1=t139*t65;
t22=t154+t1;
t1=t146*t152;
t37=t1+t22;
int_v_list120[10]=t37;
t1=t139*t97;
t22=t146*t160;
t44=t22+t1;
int_v_list120[9]=t44;
t1=t139*t121;
t22=t2*t82;
t2=t22+t1;
t1=t146*t124;
t22=t1+t2;
int_v_list120[7]=t22;
return 1;}
���������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i1302AB.cc����������������������������������������������������0000644�0013352�0000144�00000056114�07713556646�020337� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i1302eAB(){
/* the cost is 1040 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
double t125;
double t126;
double t127;
double t128;
double t129;
double t130;
double t131;
double t132;
double t133;
double t134;
double t135;
double t136;
double t137;
double t138;
double t139;
double t140;
double t141;
double t142;
double t143;
double t144;
double t145;
double t146;
double t147;
double t148;
double t149;
double t150;
double t151;
double t152;
double t153;
double t154;
double t155;
double t156;
double t157;
double t158;
double t159;
double t160;
double t161;
double t162;
double t163;
double t164;
double t165;
double t166;
double t167;
double t168;
double t169;
double t170;
double t171;
double t172;
double t173;
double t174;
double t175;
double t176;
double t177;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=0.5*int_v_ooze;
t4=t3*t2;
t5=int_v_W0-int_v_p340;
t6=t5*int_v_list003[0];
t7=int_v_p340-int_v_r30;
double*restrictxx int_v_list002=int_v_list00[2];
t8=t7*int_v_list002[0];
t9=t8+t6;
t6=int_v_zeta34*int_v_ooze;
t8=int_v_oo2zeta12*t6;
t6=(-1)*t8;
t8=t6*t9;
t10=t8+t4;
t11=t5*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t12=t7*int_v_list001[0];
t13=t12+t11;
t11=int_v_oo2zeta12*t13;
t12=t11+t10;
t10=t3*int_v_list003[0];
double*restrictxx int_v_list004=int_v_list00[4];
t14=t5*int_v_list004[0];
t15=t7*int_v_list003[0];
t16=t15+t14;
t14=t1*t16;
t15=t14+t10;
t14=t1*t15;
t17=t14+t12;
t12=int_v_ooze*2;
t14=0.5*t12;
t18=t14*t17;
t19=t14*t9;
t20=int_v_zeta12*int_v_ooze;
t21=int_v_oo2zeta34*t20;
t20=t21*(-1);
t21=t20*int_v_list003[0];
t22=int_v_oo2zeta34*int_v_list002[0];
t23=t22+t21;
t21=t5*t16;
t22=t21+t23;
t21=t7*t9;
t24=t21+t22;
t21=t1*t24;
t22=t21+t19;
t19=int_v_zeta34*t12;
t12=int_v_oo2zeta12*t19;
t19=(-1)*t12;
t12=t19*t22;
t21=t12+t18;
t12=t14*t13;
t18=t20*int_v_list002[0];
t25=int_v_oo2zeta34*int_v_list001[0];
t26=t25+t18;
t18=t5*t9;
t25=t18+t26;
t18=t7*t13;
t27=t18+t25;
t18=t1*t27;
t25=t18+t12;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list12=int_v_list1[2];
double*restrictxx int_v_list120=int_v_list12[0];
int_v_list120[17]=t25;
t12=int_v_oo2zeta12*2;
t18=t12*t25;
t28=t18+t21;
t18=t14*t15;
t21=t6*t24;
t29=t21+t18;
t18=int_v_oo2zeta12*t27;
t30=t18+t29;
t29=t14*t16;
t31=t20*int_v_list004[0];
t32=int_v_oo2zeta34*int_v_list003[0];
t33=t32+t31;
double*restrictxx int_v_list005=int_v_list00[5];
t31=t5*int_v_list005[0];
t32=t7*int_v_list004[0];
t34=t32+t31;
t31=t5*t34;
t32=t31+t33;
t31=t7*t16;
t35=t31+t32;
t31=t1*t35;
t32=t31+t29;
t29=t1*t32;
t31=t29+t30;
t29=t1*t31;
t30=t29+t28;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list32=int_v_list3[2];
double*restrictxx int_v_list320=int_v_list32[0];
int_v_list320[59]=t30;
t28=int_v_W2-int_v_p342;
t29=t28*int_v_list003[0];
t36=int_v_p342-int_v_r32;
t37=t36*int_v_list002[0];
t38=t37+t29;
t29=t6*t38;
t37=t28*int_v_list002[0];
t39=t36*int_v_list001[0];
t40=t39+t37;
t37=int_v_oo2zeta12*t40;
t39=t37+t29;
t41=t28*int_v_list004[0];
t42=t36*int_v_list003[0];
t43=t42+t41;
t41=t1*t43;
t42=t1*t41;
t44=t42+t39;
t42=t3*t44;
t45=t3*t38;
t46=t28*t16;
t47=t36*t9;
t48=t47+t46;
t46=t1*t48;
t47=t46+t45;
t46=t19*t47;
t49=t46+t42;
t46=t3*t40;
t50=t28*t9;
t51=t36*t13;
t52=t51+t50;
t50=t1*t52;
t51=t50+t46;
int_v_list120[16]=t51;
t50=t12*t51;
t53=t50+t49;
t49=t3*t41;
t50=t6*t48;
t54=t50+t49;
t55=int_v_oo2zeta12*t52;
t56=t55+t54;
t54=t3*t43;
t57=t28*t34;
t58=t36*t16;
t59=t58+t57;
t57=t1*t59;
t58=t57+t54;
t57=t1*t58;
t60=t57+t56;
t56=t1*t60;
t57=t56+t53;
int_v_list320[58]=t57;
t53=int_v_W1-int_v_p341;
t56=t53*int_v_list003[0];
t61=int_v_p341-int_v_r31;
t62=t61*int_v_list002[0];
t63=t62+t56;
t56=t6*t63;
t62=t53*int_v_list002[0];
t64=t61*int_v_list001[0];
t65=t64+t62;
t62=int_v_oo2zeta12*t65;
t64=t62+t56;
t66=t53*int_v_list004[0];
t67=t61*int_v_list003[0];
t68=t67+t66;
t66=t1*t68;
t67=t1*t66;
t69=t67+t64;
t67=t3*t69;
t70=t3*t63;
t71=t53*t16;
t72=t61*t9;
t73=t72+t71;
t71=t1*t73;
t72=t71+t70;
t71=t19*t72;
t74=t71+t67;
t71=t3*t65;
t75=t53*t9;
t76=t61*t13;
t77=t76+t75;
t75=t1*t77;
t76=t75+t71;
int_v_list120[15]=t76;
t75=t12*t76;
t78=t75+t74;
t74=t3*t66;
t75=t6*t73;
t79=t75+t74;
t80=int_v_oo2zeta12*t77;
t81=t80+t79;
t79=t3*t68;
t82=t53*t34;
t34=t61*t16;
t83=t34+t82;
t34=t1*t83;
t82=t34+t79;
t34=t1*t82;
t84=t34+t81;
t34=t1*t84;
t81=t34+t78;
int_v_list320[57]=t81;
t34=t28*t43;
t78=t23+t34;
t34=t36*t38;
t85=t34+t78;
t34=t1*t85;
t78=t19*t34;
t86=t28*t38;
t87=t26+t86;
t86=t36*t40;
t88=t86+t87;
t86=t1*t88;
int_v_list120[14]=t86;
t87=t12*t86;
t89=t87+t78;
t78=t6*t85;
t87=int_v_oo2zeta12*t88;
t90=t87+t78;
t91=t28*int_v_list005[0];
t92=t36*int_v_list004[0];
t93=t92+t91;
t91=t28*t93;
t92=t33+t91;
t91=t36*t43;
t93=t91+t92;
t91=t1*t93;
t92=t1*t91;
t94=t92+t90;
t92=t1*t94;
t95=t92+t89;
int_v_list320[56]=t95;
t89=t28*t68;
t92=t36*t63;
t96=t92+t89;
t89=t1*t96;
t92=t19*t89;
t97=t28*t63;
t98=t36*t65;
t99=t98+t97;
t97=t1*t99;
int_v_list120[13]=t97;
t98=t12*t97;
t100=t98+t92;
t92=t6*t96;
t98=int_v_oo2zeta12*t99;
t101=t98+t92;
t102=t53*int_v_list005[0];
t103=t61*int_v_list004[0];
t104=t103+t102;
t102=t28*t104;
t103=t36*t68;
t105=t103+t102;
t102=t1*t105;
t103=t1*t102;
t106=t103+t101;
t101=t1*t106;
t103=t101+t100;
int_v_list320[55]=t103;
t100=t53*t68;
t101=t23+t100;
t23=t61*t63;
t100=t23+t101;
t23=t1*t100;
t101=t19*t23;
t107=t53*t63;
t108=t26+t107;
t26=t61*t65;
t107=t26+t108;
t26=t1*t107;
int_v_list120[12]=t26;
t108=t12*t26;
t109=t108+t101;
t101=t6*t100;
t108=int_v_oo2zeta12*t107;
t110=t108+t101;
t111=t53*t104;
t104=t33+t111;
t33=t61*t68;
t111=t33+t104;
t33=t1*t111;
t104=t1*t33;
t112=t104+t110;
t104=t1*t112;
t113=t104+t109;
int_v_list320[54]=t113;
t104=int_v_W2-int_v_p122;
t109=t104*t31;
int_v_list320[53]=t109;
t114=t3*t17;
t115=t104*t60;
t116=t115+t114;
int_v_list320[52]=t116;
t115=t104*t84;
int_v_list320[51]=t115;
t117=t14*t44;
t118=t104*t94;
t119=t118+t117;
int_v_list320[50]=t119;
t117=t104*t106;
t118=t67+t117;
int_v_list320[49]=t118;
t67=t104*t112;
int_v_list320[48]=t67;
t117=int_v_W1-int_v_p121;
t120=t31*t117;
int_v_list320[47]=t120;
t31=t117*t60;
int_v_list320[46]=t31;
t60=t117*t84;
t84=t114+t60;
int_v_list320[45]=t84;
t60=t117*t94;
int_v_list320[44]=t60;
t94=t117*t106;
t106=t42+t94;
int_v_list320[43]=t106;
t42=t14*t69;
t94=t117*t112;
t112=t94+t42;
int_v_list320[42]=t112;
t42=t6*t22;
t94=int_v_oo2zeta12*t25;
t25=t94+t42;
t42=t104*t32;
t94=t104*t42;
t42=t94+t25;
int_v_list320[41]=t42;
t94=t104*t15;
t114=t3*t94;
t121=t6*t47;
t122=t121+t114;
t114=int_v_oo2zeta12*t51;
t51=t114+t122;
t122=t3*t15;
t123=t104*t58;
t124=t123+t122;
t123=t104*t124;
t124=t123+t51;
int_v_list320[40]=t124;
t51=t6*t72;
t123=int_v_oo2zeta12*t76;
t76=t123+t51;
t125=t104*t82;
t126=t104*t125;
t125=t126+t76;
int_v_list320[39]=t125;
t76=t104*t41;
t126=t4+t76;
t76=t14*t126;
t127=t6*t34;
t128=t127+t76;
t76=int_v_oo2zeta12*t86;
t86=t76+t128;
t128=t14*t41;
t129=t104*t91;
t130=t129+t128;
t128=t104*t130;
t129=t128+t86;
int_v_list320[38]=t129;
t86=t104*t66;
t128=t3*t86;
t130=t6*t89;
t131=t130+t128;
t128=int_v_oo2zeta12*t97;
t97=t128+t131;
t131=t104*t102;
t132=t74+t131;
t74=t104*t132;
t131=t74+t97;
int_v_list320[37]=t131;
t74=t6*t23;
t97=int_v_oo2zeta12*t26;
t26=t97+t74;
t132=t104*t33;
t133=t104*t132;
t132=t133+t26;
int_v_list320[36]=t132;
t26=t117*t32;
t32=t104*t26;
int_v_list320[35]=t32;
t133=t117*t15;
t15=t3*t133;
t134=t117*t58;
t58=t104*t134;
t135=t58+t15;
int_v_list320[34]=t135;
t58=t117*t82;
t82=t122+t58;
t58=t104*t82;
int_v_list320[33]=t58;
t122=t117*t41;
t41=t14*t122;
t136=t117*t91;
t91=t104*t136;
t137=t91+t41;
int_v_list320[32]=t137;
t41=t117*t66;
t91=t4+t41;
t4=t3*t91;
t41=t117*t102;
t102=t49+t41;
t41=t104*t102;
t49=t41+t4;
int_v_list320[31]=t49;
t4=t14*t66;
t41=t117*t33;
t33=t41+t4;
t4=t104*t33;
int_v_list320[30]=t4;
t41=t117*t26;
t26=t25+t41;
int_v_list320[29]=t26;
t25=t114+t121;
t41=t117*t134;
t66=t41+t25;
int_v_list320[28]=t66;
t25=t51+t15;
t15=t123+t25;
t25=t117*t82;
t41=t25+t15;
int_v_list320[27]=t41;
t15=t76+t127;
t25=t117*t136;
t51=t25+t15;
int_v_list320[26]=t51;
t15=t3*t122;
t25=t130+t15;
t15=t128+t25;
t25=t117*t102;
t76=t25+t15;
int_v_list320[25]=t76;
t15=t14*t91;
t25=t74+t15;
t15=t97+t25;
t25=t117*t33;
t33=t25+t15;
int_v_list320[24]=t33;
t15=t104*t24;
t25=t19*t15;
t74=t104*t27;
int_v_list120[11]=t74;
t82=t12*t74;
t74=t82+t25;
t25=t18+t21;
t18=t104*t35;
t21=t104*t18;
t18=t21+t25;
t21=t104*t18;
t18=t21+t74;
int_v_list320[23]=t18;
t21=t104*t48;
t74=t3*t9;
t82=t74+t21;
t21=t19*t82;
t97=t11+t8;
t8=t104*t16;
t11=t104*t8;
t102=t11+t97;
t11=t3*t102;
t114=t11+t21;
t11=t104*t52;
t21=t3*t13;
t121=t21+t11;
int_v_list120[10]=t121;
t11=t12*t121;
t121=t11+t114;
t11=t3*t8;
t8=t50+t11;
t11=t55+t8;
t8=t104*t59;
t114=t3*t16;
t123=t114+t8;
t8=t104*t123;
t123=t8+t11;
t8=t104*t123;
t11=t8+t121;
int_v_list320[22]=t11;
t8=t104*t73;
t121=t19*t8;
t123=t104*t77;
int_v_list120[9]=t123;
t127=t12*t123;
t123=t127+t121;
t121=t80+t75;
t127=t104*t83;
t128=t104*t127;
t127=t128+t121;
t121=t104*t127;
t127=t121+t123;
int_v_list320[21]=t127;
t121=t104*int_v_list003[0];
t123=t3*t121;
t128=t29+t123;
t29=t37+t128;
t37=t104*t43;
t123=t10+t37;
t37=t104*t123;
t128=t37+t29;
t29=t14*t128;
t37=t14*t38;
t130=t104*t85;
t134=t130+t37;
t37=t19*t134;
t130=t37+t29;
t29=t14*t40;
t37=t104*t88;
t136=t37+t29;
int_v_list120[8]=t136;
t29=t12*t136;
t37=t29+t130;
t29=t14*t123;
t123=t78+t29;
t29=t87+t123;
t78=t14*t43;
t87=t104*t93;
t123=t87+t78;
t78=t104*t123;
t87=t78+t29;
t29=t104*t87;
t78=t29+t37;
int_v_list320[20]=t78;
t29=t104*t68;
t37=t104*t29;
t87=t64+t37;
t37=t3*t87;
t64=t104*t96;
t123=t70+t64;
t64=t19*t123;
t70=t64+t37;
t37=t104*t99;
t64=t71+t37;
int_v_list120[7]=t64;
t37=t12*t64;
t64=t37+t70;
t37=t3*t29;
t29=t92+t37;
t37=t98+t29;
t29=t104*t105;
t70=t79+t29;
t29=t104*t70;
t70=t29+t37;
t29=t104*t70;
t37=t29+t64;
int_v_list320[19]=t37;
t29=t104*t100;
t64=t19*t29;
t70=t104*t107;
int_v_list120[6]=t70;
t71=t12*t70;
t70=t71+t64;
t64=t104*t111;
t71=t104*t64;
t64=t110+t71;
t71=t104*t64;
t64=t71+t70;
int_v_list320[18]=t64;
t70=t117*t24;
t24=t6*t70;
t71=t117*t27;
int_v_list120[5]=t71;
t79=int_v_oo2zeta12*t71;
t110=t79+t24;
t24=t117*t35;
t35=t104*t24;
t79=t104*t35;
t35=t79+t110;
int_v_list320[17]=t35;
t79=t117*t48;
t48=t6*t79;
t110=t117*t16;
t16=t104*t110;
t130=t3*t16;
t136=t130+t48;
t48=t117*t52;
int_v_list120[4]=t48;
t130=int_v_oo2zeta12*t48;
t138=t130+t136;
t130=t117*t59;
t59=t104*t130;
t136=t3*t110;
t139=t136+t59;
t59=t104*t139;
t139=t59+t138;
int_v_list320[16]=t139;
t59=t117*t73;
t73=t74+t59;
t59=t6*t73;
t74=t117*t77;
t138=t21+t74;
int_v_list120[3]=t138;
t21=int_v_oo2zeta12*t138;
t74=t21+t59;
t21=t117*t83;
t59=t114+t21;
t21=t104*t59;
t83=t104*t21;
t21=t83+t74;
int_v_list320[15]=t21;
t74=t117*t43;
t43=t104*t74;
t83=t117*int_v_list003[0];
t114=t3*t83;
t140=t114+t43;
t43=t14*t140;
t141=t117*t85;
t85=t6*t141;
t142=t85+t43;
t43=t117*t88;
int_v_list120[2]=t43;
t85=int_v_oo2zeta12*t43;
t143=t85+t142;
t85=t14*t74;
t142=t117*t93;
t93=t104*t142;
t144=t93+t85;
t85=t104*t144;
t93=t85+t143;
int_v_list320[14]=t93;
t85=t117*t68;
t143=t10+t85;
t10=t104*t143;
t85=t3*t10;
t144=t117*t96;
t96=t45+t144;
t45=t6*t96;
t144=t45+t85;
t45=t117*t99;
t85=t46+t45;
int_v_list120[1]=t85;
t45=int_v_oo2zeta12*t85;
t46=t45+t144;
t45=t3*t143;
t144=t117*t105;
t105=t54+t144;
t54=t104*t105;
t144=t54+t45;
t45=t104*t144;
t54=t45+t46;
int_v_list320[13]=t54;
t45=t14*t63;
t46=t117*t100;
t100=t46+t45;
t45=t6*t100;
t46=t14*t65;
t144=t117*t107;
t145=t144+t46;
int_v_list120[0]=t145;
t46=int_v_oo2zeta12*t145;
t144=t46+t45;
t45=t14*t68;
t46=t117*t111;
t68=t46+t45;
t45=t104*t68;
t46=t104*t45;
t45=t46+t144;
int_v_list320[12]=t45;
t46=t117*t24;
t24=t25+t46;
t25=t104*t24;
int_v_list320[11]=t25;
t46=t55+t50;
t50=t117*t130;
t55=t50+t46;
t46=t104*t55;
t50=t117*t110;
t110=t97+t50;
t50=t3*t110;
t97=t50+t46;
int_v_list320[10]=t97;
t46=t75+t136;
t75=t80+t46;
t46=t117*t59;
t59=t46+t75;
t46=t104*t59;
int_v_list320[9]=t46;
t75=t117*t74;
t80=t39+t75;
t39=t14*t80;
t75=t117*t142;
t111=t90+t75;
t75=t104*t111;
t90=t75+t39;
int_v_list320[8]=t90;
t39=t56+t114;
t56=t62+t39;
t39=t117*t143;
t62=t39+t56;
t39=t3*t62;
t56=t3*t74;
t74=t92+t56;
t56=t98+t74;
t74=t117*t105;
t75=t74+t56;
t56=t104*t75;
t74=t56+t39;
int_v_list320[7]=t74;
t39=t14*t143;
t56=t101+t39;
t39=t108+t56;
t56=t117*t68;
t68=t56+t39;
t39=t104*t68;
int_v_list320[6]=t39;
t56=t19*t70;
t92=t12*t71;
t71=t92+t56;
t56=t117*t24;
t24=t56+t71;
int_v_list320[5]=t24;
t56=t19*t79;
t71=t12*t48;
t48=t71+t56;
t56=t117*t55;
t55=t56+t48;
int_v_list320[4]=t55;
t48=t19*t73;
t56=t50+t48;
t48=t12*t138;
t50=t48+t56;
t48=t117*t59;
t56=t48+t50;
int_v_list320[3]=t56;
t48=t19*t141;
t50=t12*t43;
t43=t50+t48;
t48=t117*t111;
t50=t48+t43;
int_v_list320[2]=t50;
t43=t19*t96;
t48=t3*t80;
t59=t48+t43;
t43=t12*t85;
t48=t43+t59;
t43=t117*t75;
t59=t43+t48;
int_v_list320[1]=t59;
t43=t14*t62;
t48=t19*t100;
t71=t48+t43;
t43=t12*t145;
t48=t43+t71;
t43=t117*t68;
t68=t43+t48;
int_v_list320[0]=t68;
t43=t6*int_v_list002[0];
t48=int_v_oo2zeta12*int_v_list001[0];
t71=t48+t43;
t43=t1*t2;
t48=t43+t71;
t43=t3*t48;
t75=t3*int_v_list002[0];
t85=t1*t9;
t92=t85+t75;
t85=t19*t92;
t98=t85+t43;
t85=t3*int_v_list001[0];
t101=t1*t13;
t105=t101+t85;
double**restrictxx int_v_list11=int_v_list1[1];
double*restrictxx int_v_list110=int_v_list11[0];
int_v_list110[8]=t105;
t101=t12*t105;
t108=t101+t98;
t98=t1*t17;
t101=t98+t108;
double**restrictxx int_v_list31=int_v_list3[1];
double*restrictxx int_v_list310=int_v_list31[0];
int_v_list310[29]=t101;
t98=t1*t38;
t108=t19*t98;
t111=t1*t40;
int_v_list110[7]=t111;
t114=t12*t111;
t130=t114+t108;
t108=t1*t44;
t114=t108+t130;
int_v_list310[28]=t114;
t108=t1*t63;
t130=t19*t108;
t136=t1*t65;
int_v_list110[6]=t136;
t138=t12*t136;
t142=t138+t130;
t130=t1*t69;
t138=t130+t142;
int_v_list310[27]=t138;
t130=t104*t17;
int_v_list310[26]=t130;
t142=t104*t44;
t143=t43+t142;
int_v_list310[25]=t143;
t142=t104*t69;
int_v_list310[24]=t142;
t144=t117*t17;
int_v_list310[23]=t144;
t145=t117*t44;
int_v_list310[22]=t145;
t44=t117*t69;
t69=t43+t44;
int_v_list310[21]=t69;
t43=t6*t92;
t44=int_v_oo2zeta12*t105;
t105=t44+t43;
t43=t104*t94;
t44=t43+t105;
int_v_list310[20]=t44;
t43=t104*t2;
t94=t3*t43;
t146=t6*t98;
t147=t146+t94;
t94=int_v_oo2zeta12*t111;
t111=t94+t147;
t147=t104*t126;
t126=t147+t111;
int_v_list310[19]=t126;
t111=t6*t108;
t147=int_v_oo2zeta12*t136;
t136=t147+t111;
t148=t104*t86;
t86=t148+t136;
int_v_list310[18]=t86;
t136=t104*t133;
int_v_list310[17]=t136;
t148=t117*t2;
t2=t3*t148;
t149=t104*t122;
t150=t149+t2;
int_v_list310[16]=t150;
t149=t104*t91;
int_v_list310[15]=t149;
t151=t117*t133;
t133=t105+t151;
int_v_list310[14]=t133;
t105=t94+t146;
t94=t117*t122;
t122=t94+t105;
int_v_list310[13]=t122;
t94=t111+t2;
t2=t147+t94;
t94=t117*t91;
t91=t94+t2;
int_v_list310[12]=t91;
t2=t104*t9;
t94=t19*t2;
t105=t104*t13;
int_v_list110[5]=t105;
t111=t12*t105;
t105=t111+t94;
t94=t104*t102;
t102=t94+t105;
int_v_list310[11]=t102;
t94=t104*t38;
t105=t75+t94;
t94=t19*t105;
t111=t104*t121;
t121=t71+t111;
t111=t3*t121;
t146=t111+t94;
t94=t104*t40;
t111=t85+t94;
int_v_list110[4]=t111;
t94=t12*t111;
t111=t94+t146;
t94=t104*t128;
t128=t94+t111;
int_v_list310[10]=t128;
t94=t104*t63;
t111=t19*t94;
t146=t104*t65;
int_v_list110[3]=t146;
t147=t12*t146;
t146=t147+t111;
t111=t104*t87;
t87=t111+t146;
int_v_list310[9]=t87;
t111=t117*t9;
t9=t6*t111;
t146=t117*t13;
int_v_list110[2]=t146;
t147=int_v_oo2zeta12*t146;
t151=t147+t9;
t9=t104*t16;
t16=t9+t151;
int_v_list310[8]=t16;
t9=t117*t38;
t38=t6*t9;
t147=t104*t83;
t151=t3*t147;
t152=t151+t38;
t38=t117*t40;
int_v_list110[1]=t38;
t151=int_v_oo2zeta12*t38;
t153=t151+t152;
t151=t104*t140;
t140=t151+t153;
int_v_list310[7]=t140;
t151=t117*t63;
t63=t75+t151;
t75=t6*t63;
t151=t117*t65;
t152=t85+t151;
int_v_list110[0]=t152;
t85=int_v_oo2zeta12*t152;
t151=t85+t75;
t75=t104*t10;
t10=t75+t151;
int_v_list310[6]=t10;
t75=t104*t110;
int_v_list310[5]=t75;
t85=t104*t80;
t151=t117*t83;
t83=t71+t151;
t71=t3*t83;
t151=t71+t85;
int_v_list310[4]=t151;
t85=t104*t62;
int_v_list310[3]=t85;
t153=t19*t111;
t154=t12*t146;
t146=t154+t153;
t153=t117*t110;
t110=t153+t146;
int_v_list310[2]=t110;
t146=t19*t9;
t153=t12*t38;
t38=t153+t146;
t146=t117*t80;
t80=t146+t38;
int_v_list310[1]=t80;
t38=t19*t63;
t146=t71+t38;
t38=t12*t152;
t71=t38+t146;
t38=t117*t62;
t146=t38+t71;
int_v_list310[0]=t146;
t38=t1*int_v_list002[0];
t71=t19*t38;
t152=t1*int_v_list001[0];
double**restrictxx int_v_list10=int_v_list1[0];
double*restrictxx int_v_list100=int_v_list10[0];
int_v_list100[2]=t152;
t153=t12*t152;
t154=t153+t71;
t71=t1*t48;
t153=t71+t154;
double**restrictxx int_v_list30=int_v_list3[0];
double*restrictxx int_v_list300=int_v_list30[0];
int_v_list300[9]=t153;
t71=t104*t48;
int_v_list300[8]=t71;
t154=t117*t48;
int_v_list300[7]=t154;
t48=t6*t38;
t155=int_v_oo2zeta12*t152;
t152=t155+t48;
t48=t104*t43;
t43=t48+t152;
int_v_list300[6]=t43;
t48=t104*t148;
int_v_list300[5]=t48;
t155=t117*t148;
t148=t152+t155;
int_v_list300[4]=t148;
t152=t104*int_v_list002[0];
t155=t19*t152;
t156=t104*int_v_list001[0];
int_v_list100[1]=t156;
t157=t12*t156;
t156=t157+t155;
t155=t104*t121;
t121=t155+t156;
int_v_list300[3]=t121;
t155=t117*int_v_list002[0];
t156=t6*t155;
t157=t117*int_v_list001[0];
int_v_list100[0]=t157;
t158=int_v_oo2zeta12*t157;
t159=t158+t156;
t156=t104*t147;
t147=t156+t159;
int_v_list300[2]=t147;
t156=t104*t83;
int_v_list300[1]=t156;
t158=t19*t155;
t19=t12*t157;
t12=t19+t158;
t19=t117*t83;
t83=t19+t12;
int_v_list300[0]=t83;
t12=t14*t92;
t19=t6*t27;
t27=t19+t12;
t12=t20*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t20=int_v_oo2zeta34*int_v_list000[0];
t157=t20+t12;
t12=t5*t13;
t20=t12+t157;
t12=t5*int_v_list001[0];
t5=t7*int_v_list000[0];
t158=t5+t12;
t5=t7*t158;
t7=t5+t20;
t5=int_v_oo2zeta12*t7;
t7=t5+t27;
t12=t1*t22;
t20=t12+t7;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list22=int_v_list2[2];
double*restrictxx int_v_list220=int_v_list22[0];
int_v_list220[35]=t20;
t7=t28*t17;
t12=t3*t38;
t27=t6*t13;
t159=t27+t12;
t160=int_v_oo2zeta12*t158;
t161=t160+t159;
t159=t1*t92;
t162=t159+t161;
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t162;
t159=t36*t162;
t161=t159+t7;
int_v_list220[34]=t161;
t7=t53*t17;
t17=t61*t162;
t159=t17+t7;
int_v_list220[33]=t159;
t7=t6*t88;
t17=t28*t40;
t88=t157+t17;
t17=t28*int_v_list001[0];
t162=t36*int_v_list000[0];
t163=t162+t17;
t17=t36*t163;
t162=t17+t88;
t17=int_v_oo2zeta12*t162;
t88=t17+t7;
t162=t1*t34;
t164=t162+t88;
int_v_list220[32]=t164;
t162=t6*t99;
t99=t28*t65;
t165=t53*int_v_list001[0];
t166=t61*int_v_list000[0];
t167=t166+t165;
t165=t36*t167;
t166=t165+t99;
t99=int_v_oo2zeta12*t166;
t165=t99+t162;
t166=t1*t89;
t168=t166+t165;
int_v_list220[31]=t168;
t165=t6*t107;
t107=t53*t65;
t166=t157+t107;
t107=t61*t167;
t157=t107+t166;
t107=int_v_oo2zeta12*t157;
t157=t107+t165;
t166=t1*t23;
t169=t166+t157;
int_v_list220[30]=t169;
t166=t104*t22;
int_v_list220[29]=t166;
t170=t3*t92;
t171=t104*t47;
t172=t171+t170;
int_v_list220[28]=t172;
t171=t104*t72;
int_v_list220[27]=t171;
t173=t14*t98;
t174=t104*t34;
t175=t174+t173;
int_v_list220[26]=t175;
t173=t104*t89;
t174=t3*t108;
t176=t174+t173;
int_v_list220[25]=t176;
t173=t104*t23;
int_v_list220[24]=t173;
t174=t117*t22;
int_v_list220[23]=t174;
t22=t117*t47;
int_v_list220[22]=t22;
t47=t117*t72;
t72=t170+t47;
int_v_list220[21]=t72;
t47=t117*t34;
int_v_list220[20]=t47;
t34=t117*t89;
t89=t3*t98;
t170=t89+t34;
int_v_list220[19]=t170;
t34=t14*t108;
t89=t117*t23;
t23=t89+t34;
int_v_list220[18]=t23;
t34=t5+t19;
t5=t104*t15;
t15=t5+t34;
int_v_list220[17]=t15;
t5=t3*t2;
t19=t6*t52;
t52=t19+t5;
t5=t28*t13;
t89=t36*t158;
t177=t89+t5;
t5=int_v_oo2zeta12*t177;
t89=t5+t52;
t52=t104*t82;
t82=t52+t89;
int_v_list220[16]=t82;
t52=t6*t77;
t77=t53*t13;
t13=t61*t158;
t53=t13+t77;
t13=int_v_oo2zeta12*t53;
t53=t13+t52;
t61=t104*t8;
t8=t61+t53;
int_v_list220[15]=t8;
t53=t14*t105;
t61=t7+t53;
t7=t17+t61;
t17=t104*t134;
t53=t17+t7;
int_v_list220[14]=t53;
t7=t3*t94;
t17=t162+t7;
t7=t99+t17;
t17=t104*t123;
t61=t17+t7;
int_v_list220[13]=t61;
t7=t104*t29;
t17=t157+t7;
int_v_list220[12]=t17;
t7=t104*t70;
int_v_list220[11]=t7;
t29=t104*t79;
t77=t3*t111;
t89=t77+t29;
int_v_list220[10]=t89;
t29=t104*t73;
int_v_list220[9]=t29;
t99=t14*t9;
t123=t104*t141;
t134=t123+t99;
int_v_list220[8]=t134;
t99=t3*t63;
t123=t104*t96;
t96=t123+t99;
int_v_list220[7]=t96;
t99=t104*t100;
int_v_list220[6]=t99;
t123=t117*t70;
t70=t34+t123;
int_v_list220[5]=t70;
t34=t5+t19;
t5=t117*t79;
t19=t5+t34;
int_v_list220[4]=t19;
t5=t52+t77;
t34=t13+t5;
t5=t117*t73;
t13=t5+t34;
int_v_list220[3]=t13;
t5=t117*t141;
t34=t88+t5;
int_v_list220[2]=t34;
t5=t28*t62;
t28=t3*t155;
t52=t6*t65;
t62=t52+t28;
t65=int_v_oo2zeta12*t167;
t73=t65+t62;
t62=t117*t63;
t77=t62+t73;
int_v_list210[0]=t77;
t62=t36*t77;
t36=t62+t5;
int_v_list220[1]=t36;
t5=t14*t63;
t14=t165+t5;
t5=t107+t14;
t14=t117*t100;
t62=t14+t5;
int_v_list220[0]=t62;
t5=t6*t40;
t14=int_v_oo2zeta12*t163;
t40=t14+t5;
t73=t1*t98;
t77=t73+t40;
int_v_list210[16]=t77;
t73=t65+t52;
t52=t1*t108;
t65=t52+t73;
int_v_list210[15]=t65;
t52=t104*t92;
int_v_list210[14]=t52;
t79=t104*t98;
t88=t12+t79;
int_v_list210[13]=t88;
t79=t104*t108;
int_v_list210[12]=t79;
t100=t117*t92;
int_v_list210[11]=t100;
t92=t117*t98;
int_v_list210[10]=t92;
t98=t117*t108;
t107=t12+t98;
int_v_list210[9]=t107;
t12=t160+t27;
t27=t104*t2;
t2=t27+t12;
int_v_list210[8]=t2;
t27=t3*t152;
t3=t5+t27;
t5=t14+t3;
t3=t104*t105;
t14=t3+t5;
int_v_list210[7]=t14;
t3=t104*t94;
t5=t73+t3;
int_v_list210[6]=t5;
t3=t104*t111;
int_v_list210[5]=t3;
t27=t104*t9;
t73=t28+t27;
int_v_list210[4]=t73;
t27=t104*t63;
int_v_list210[3]=t27;
t28=t117*t111;
t63=t12+t28;
int_v_list210[2]=t63;
t12=t117*t9;
t9=t40+t12;
int_v_list210[1]=t9;
t12=t6*int_v_list001[0];
t6=int_v_oo2zeta12*int_v_list000[0];
t28=t6+t12;
t6=t1*t38;
t1=t6+t28;
double**restrictxx int_v_list20=int_v_list2[0];
double*restrictxx int_v_list200=int_v_list20[0];
int_v_list200[5]=t1;
t6=t104*t38;
int_v_list200[4]=t6;
t12=t117*t38;
int_v_list200[3]=t12;
t38=t104*t152;
t40=t28+t38;
int_v_list200[2]=t40;
t38=t104*t155;
int_v_list200[1]=t38;
t94=t117*t155;
t98=t28+t94;
int_v_list200[0]=t98;
return 1;}
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int sc::BuildIntV3::i1311(){
/* the cost is 531 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
t1=int_v_zeta34*int_v_ooze;
t2=int_v_oo2zeta12*t1;
t1=(-1)*t2;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t3=int_v_oo2zeta12*int_v_list001[0];
t4=t3+t2;
t2=int_v_W0-int_v_p120;
double*restrictxx int_v_list003=int_v_list00[3];
t3=t2*int_v_list003[0];
t5=int_v_p120-int_v_r10;
t6=t5*int_v_list002[0];
t7=t6+t3;
t3=t2*t7;
t6=t3+t4;
t3=t2*int_v_list002[0];
t8=t5*int_v_list001[0];
t9=t8+t3;
t3=t5*t9;
t8=t3+t6;
t3=0.5*int_v_ooze;
t6=t3*t8;
t8=t3*int_v_list002[0];
t10=int_v_W0-int_v_p340;
t11=t10*int_v_list003[0];
t12=int_v_p340-int_v_r30;
t13=t12*int_v_list002[0];
t14=t13+t11;
t11=t2*t14;
t13=t11+t8;
t11=t10*int_v_list002[0];
t15=t12*int_v_list001[0];
t16=t15+t11;
t11=t5*t16;
t15=t11+t13;
t11=2*int_v_ooze;
t13=int_v_zeta34*t11;
t11=int_v_oo2zeta12*t13;
t13=(-1)*t11;
t11=t13*t15;
t17=t11+t6;
t11=t3*int_v_list001[0];
t18=t2*t16;
t19=t18+t11;
t18=t10*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t20=t12*int_v_list000[0];
t21=t20+t18;
t18=t5*t21;
t20=t18+t19;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list11=int_v_list1[1];
double*restrictxx int_v_list110=int_v_list11[0];
int_v_list110[8]=t20;
t18=int_v_oo2zeta12*2;
t19=t18*t20;
t22=t19+t17;
t17=t3*t7;
t19=t1*t14;
t23=t19+t17;
t24=int_v_oo2zeta12*t16;
t25=t24+t23;
t23=t3*int_v_list003[0];
double*restrictxx int_v_list004=int_v_list00[4];
t26=t10*int_v_list004[0];
t10=t12*int_v_list003[0];
t12=t10+t26;
t10=t2*t12;
t26=t10+t23;
t10=t5*t14;
t27=t10+t26;
t10=t2*t27;
t26=t10+t25;
t10=t5*t15;
t25=t10+t26;
t10=t2*t25;
t26=t10+t22;
t10=t3*t9;
t22=t1*t16;
t28=t22+t10;
t29=int_v_oo2zeta12*t21;
t30=t29+t28;
t28=t2*t15;
t31=t28+t30;
t28=t5*t20;
t30=t28+t31;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t30;
t28=t5*t30;
t31=t28+t26;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list31=int_v_list3[1];
double*restrictxx int_v_list310=int_v_list31[0];
int_v_list310[29]=t31;
t26=int_v_W2-int_v_p342;
t28=t26*int_v_list003[0];
t32=int_v_p342-int_v_r32;
t33=t32*int_v_list002[0];
t34=t33+t28;
t28=t2*t34;
t33=t26*int_v_list002[0];
t35=t32*int_v_list001[0];
t36=t35+t33;
t33=t5*t36;
t35=t33+t28;
t28=t13*t35;
t33=t2*t36;
t37=t26*int_v_list001[0];
t38=t32*int_v_list000[0];
t39=t38+t37;
t37=t5*t39;
t38=t37+t33;
int_v_list110[7]=t38;
t33=t18*t38;
t37=t33+t28;
t28=t1*t34;
t33=int_v_oo2zeta12*t36;
t40=t33+t28;
t41=t26*int_v_list004[0];
t26=t32*int_v_list003[0];
t32=t26+t41;
t26=t2*t32;
t41=t5*t34;
t42=t41+t26;
t26=t2*t42;
t41=t26+t40;
t26=t5*t35;
t43=t26+t41;
t26=t2*t43;
t41=t26+t37;
t26=t1*t36;
t37=int_v_oo2zeta12*t39;
t44=t37+t26;
t45=t2*t35;
t46=t45+t44;
t45=t5*t38;
t47=t45+t46;
int_v_list210[16]=t47;
t45=t5*t47;
t46=t45+t41;
int_v_list310[28]=t46;
t41=int_v_W1-int_v_p341;
t45=t41*int_v_list003[0];
t48=int_v_p341-int_v_r31;
t49=t48*int_v_list002[0];
t50=t49+t45;
t45=t2*t50;
t49=t41*int_v_list002[0];
t51=t48*int_v_list001[0];
t52=t51+t49;
t49=t5*t52;
t51=t49+t45;
t45=t13*t51;
t49=t2*t52;
t53=t41*int_v_list001[0];
t54=t48*int_v_list000[0];
t55=t54+t53;
t53=t5*t55;
t54=t53+t49;
int_v_list110[6]=t54;
t49=t18*t54;
t53=t49+t45;
t45=t1*t50;
t49=int_v_oo2zeta12*t52;
t56=t49+t45;
t57=t41*int_v_list004[0];
t41=t48*int_v_list003[0];
t48=t41+t57;
t41=t2*t48;
t57=t5*t50;
t58=t57+t41;
t41=t2*t58;
t57=t41+t56;
t41=t5*t51;
t59=t41+t57;
t41=t2*t59;
t57=t41+t53;
t41=t1*t52;
t53=int_v_oo2zeta12*t55;
t60=t53+t41;
t61=t2*t51;
t2=t61+t60;
t61=t5*t54;
t62=t61+t2;
int_v_list210[15]=t62;
t2=t5*t62;
t5=t2+t57;
int_v_list310[27]=t5;
t2=int_v_W2-int_v_p122;
t57=t2*t25;
t61=int_v_p122-int_v_r12;
t63=t61*t30;
t64=t63+t57;
int_v_list310[26]=t64;
t57=t2*t43;
t63=t6+t57;
t57=t61*t47;
t65=t57+t63;
int_v_list310[25]=t65;
t57=t2*t59;
t63=t61*t62;
t66=t63+t57;
int_v_list310[24]=t66;
t57=int_v_W1-int_v_p121;
t63=t25*t57;
t25=int_v_p121-int_v_r11;
t67=t25*t30;
t30=t67+t63;
int_v_list310[23]=t30;
t63=t57*t43;
t43=t25*t47;
t47=t43+t63;
int_v_list310[22]=t47;
t43=t57*t59;
t59=t6+t43;
t6=t25*t62;
t43=t6+t59;
int_v_list310[21]=t43;
t6=t1*t15;
t59=int_v_oo2zeta12*t20;
t62=t59+t6;
t6=t2*t27;
t59=t61*t15;
t63=t59+t6;
t6=t2*t63;
t59=t6+t62;
t6=t2*t15;
t63=t61*t20;
t67=t63+t6;
int_v_list210[14]=t67;
t6=t61*t67;
t63=t6+t59;
int_v_list310[20]=t63;
t6=t2*t7;
t59=t61*t9;
t67=t59+t6;
t6=t3*t67;
t59=t1*t35;
t67=t59+t6;
t6=int_v_oo2zeta12*t38;
t68=t6+t67;
t67=t2*t42;
t69=t17+t67;
t67=t61*t35;
t70=t67+t69;
t67=t2*t70;
t69=t67+t68;
t67=t2*t35;
t68=t10+t67;
t67=t61*t38;
t70=t67+t68;
int_v_list210[13]=t70;
t67=t61*t70;
t68=t67+t69;
int_v_list310[19]=t68;
t67=t1*t51;
t69=int_v_oo2zeta12*t54;
t70=t69+t67;
t71=t2*t58;
t72=t61*t51;
t73=t72+t71;
t71=t2*t73;
t72=t71+t70;
t70=t2*t51;
t71=t61*t54;
t73=t71+t70;
int_v_list210[12]=t73;
t70=t61*t73;
t71=t70+t72;
int_v_list310[18]=t71;
t70=t57*t27;
t27=t25*t15;
t72=t27+t70;
t27=t2*t72;
t70=t57*t15;
t15=t25*t20;
t20=t15+t70;
int_v_list210[11]=t20;
t15=t61*t20;
t70=t15+t27;
int_v_list310[17]=t70;
t15=t57*t7;
t7=t25*t9;
t9=t7+t15;
t7=t3*t9;
t9=t57*t42;
t15=t25*t35;
t27=t15+t9;
t9=t2*t27;
t15=t9+t7;
t9=t57*t35;
t35=t25*t38;
t38=t35+t9;
int_v_list210[10]=t38;
t9=t61*t38;
t35=t9+t15;
int_v_list310[16]=t35;
t9=t57*t58;
t15=t17+t9;
t9=t25*t51;
t17=t9+t15;
t9=t2*t17;
t15=t57*t51;
t42=t10+t15;
t10=t25*t54;
t15=t10+t42;
int_v_list210[9]=t15;
t10=t61*t15;
t42=t10+t9;
int_v_list310[15]=t42;
t9=t57*t72;
t10=t62+t9;
t9=t25*t20;
t20=t9+t10;
int_v_list310[14]=t20;
t9=t6+t59;
t6=t57*t27;
t10=t6+t9;
t6=t25*t38;
t9=t6+t10;
int_v_list310[13]=t9;
t6=t67+t7;
t7=t69+t6;
t6=t57*t17;
t10=t6+t7;
t6=t25*t15;
t7=t6+t10;
int_v_list310[12]=t7;
t6=t2*t14;
t10=t61*t16;
t15=t10+t6;
t6=t13*t15;
t10=t2*t16;
t17=t61*t21;
t27=t17+t10;
int_v_list110[5]=t27;
t10=t18*t27;
t17=t10+t6;
t6=t24+t19;
t10=t2*t12;
t19=t61*t14;
t24=t19+t10;
t10=t2*t24;
t19=t10+t6;
t10=t61*t15;
t24=t10+t19;
t10=t2*t24;
t19=t10+t17;
t10=t29+t22;
t17=t2*t15;
t15=t17+t10;
t17=t61*t27;
t22=t17+t15;
int_v_list210[8]=t22;
t15=t61*t22;
t17=t15+t19;
int_v_list310[11]=t17;
t15=t2*t34;
t19=t8+t15;
t15=t61*t36;
t22=t15+t19;
t15=t13*t22;
t19=t2*int_v_list003[0];
t24=t61*int_v_list002[0];
t27=t24+t19;
t19=t2*t27;
t24=t4+t19;
t19=t2*int_v_list002[0];
t29=t61*int_v_list001[0];
t38=t29+t19;
t19=t61*t38;
t29=t19+t24;
t19=t3*t29;
t24=t19+t15;
t15=t2*t36;
t19=t11+t15;
t15=t61*t39;
t29=t15+t19;
int_v_list110[4]=t29;
t15=t18*t29;
t19=t15+t24;
t15=t3*t27;
t24=t28+t15;
t15=t33+t24;
t24=t2*t32;
t27=t23+t24;
t24=t61*t34;
t28=t24+t27;
t24=t2*t28;
t27=t24+t15;
t15=t61*t22;
t24=t15+t27;
t15=t2*t24;
t24=t15+t19;
t15=t3*t38;
t19=t26+t15;
t15=t37+t19;
t19=t2*t22;
t22=t19+t15;
t15=t61*t29;
t19=t15+t22;
int_v_list210[7]=t19;
t15=t61*t19;
t19=t15+t24;
int_v_list310[10]=t19;
t15=t2*t50;
t22=t61*t52;
t24=t22+t15;
t15=t13*t24;
t22=t2*t52;
t26=t61*t55;
t27=t26+t22;
int_v_list110[3]=t27;
t22=t18*t27;
t26=t22+t15;
t15=t2*t48;
t22=t61*t50;
t28=t22+t15;
t15=t2*t28;
t22=t56+t15;
t15=t61*t24;
t28=t15+t22;
t15=t2*t28;
t22=t15+t26;
t15=t2*t24;
t24=t60+t15;
t15=t61*t27;
t26=t15+t24;
int_v_list210[6]=t26;
t15=t61*t26;
t24=t15+t22;
int_v_list310[9]=t24;
t15=t57*t14;
t22=t25*t16;
t26=t22+t15;
t15=t1*t26;
t22=t57*t16;
t16=t25*t21;
t21=t16+t22;
int_v_list110[2]=t21;
t16=int_v_oo2zeta12*t21;
t22=t16+t15;
t15=t57*t12;
t12=t25*t14;
t14=t12+t15;
t12=t2*t14;
t15=t61*t26;
t16=t15+t12;
t12=t2*t16;
t15=t12+t22;
t12=t2*t26;
t16=t61*t21;
t22=t16+t12;
int_v_list210[5]=t22;
t12=t61*t22;
t16=t12+t15;
int_v_list310[8]=t16;
t12=t57*t34;
t15=t25*t36;
t22=t15+t12;
t12=t1*t22;
t15=t57*int_v_list003[0];
t27=t25*int_v_list002[0];
t28=t27+t15;
t15=t2*t28;
t27=t57*int_v_list002[0];
t29=t25*int_v_list001[0];
t33=t29+t27;
t27=t61*t33;
t29=t27+t15;
t15=t3*t29;
t27=t15+t12;
t12=t57*t36;
t15=t25*t39;
t29=t15+t12;
int_v_list110[1]=t29;
t12=int_v_oo2zeta12*t29;
t15=t12+t27;
t12=t57*t32;
t27=t25*t34;
t32=t27+t12;
t12=t2*t32;
t27=t3*t28;
t34=t27+t12;
t12=t61*t22;
t36=t12+t34;
t12=t2*t36;
t34=t12+t15;
t12=t2*t22;
t15=t3*t33;
t36=t15+t12;
t12=t61*t29;
t37=t12+t36;
int_v_list210[4]=t37;
t12=t61*t37;
t36=t12+t34;
int_v_list310[7]=t36;
t12=t57*t50;
t34=t8+t12;
t8=t25*t52;
t12=t8+t34;
t8=t1*t12;
t1=t57*t52;
t34=t11+t1;
t1=t25*t55;
t11=t1+t34;
int_v_list110[0]=t11;
t1=int_v_oo2zeta12*t11;
t34=t1+t8;
t1=t57*t48;
t8=t23+t1;
t1=t25*t50;
t23=t1+t8;
t1=t2*t23;
t8=t61*t12;
t37=t8+t1;
t1=t2*t37;
t8=t1+t34;
t1=t2*t12;
t34=t61*t11;
t37=t34+t1;
int_v_list210[3]=t37;
t1=t61*t37;
t34=t1+t8;
int_v_list310[6]=t34;
t1=t57*t14;
t8=t6+t1;
t1=t25*t26;
t6=t1+t8;
t1=t2*t6;
t8=t57*t26;
t14=t10+t8;
t8=t25*t21;
t10=t8+t14;
int_v_list210[2]=t10;
t8=t61*t10;
t14=t8+t1;
int_v_list310[5]=t14;
t1=t57*t32;
t8=t40+t1;
t1=t25*t22;
t32=t1+t8;
t1=t2*t32;
t8=t57*t28;
t28=t4+t8;
t4=t25*t33;
t8=t4+t28;
t4=t3*t8;
t3=t4+t1;
t1=t57*t22;
t8=t44+t1;
t1=t25*t29;
t28=t1+t8;
int_v_list210[1]=t28;
t1=t61*t28;
t8=t1+t3;
int_v_list310[4]=t8;
t1=t45+t27;
t3=t49+t1;
t1=t57*t23;
t23=t1+t3;
t1=t25*t12;
t3=t1+t23;
t1=t2*t3;
t2=t41+t15;
t15=t53+t2;
t2=t57*t12;
t23=t2+t15;
t2=t25*t11;
t15=t2+t23;
int_v_list210[0]=t15;
t2=t61*t15;
t23=t2+t1;
int_v_list310[3]=t23;
t1=t13*t26;
t2=t18*t21;
t21=t2+t1;
t1=t57*t6;
t2=t1+t21;
t1=t25*t10;
t6=t1+t2;
int_v_list310[2]=t6;
t1=t13*t22;
t2=t18*t29;
t10=t2+t1;
t1=t57*t32;
t2=t1+t10;
t1=t25*t28;
t10=t1+t2;
int_v_list310[1]=t10;
t1=t13*t12;
t2=t4+t1;
t1=t18*t11;
t4=t1+t2;
t1=t57*t3;
t2=t1+t4;
t1=t25*t15;
t3=t1+t2;
int_v_list310[0]=t3;
return 1;}
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i1311AB.cc����������������������������������������������������0000644�0013352�0000144�00000016775�07713556646�020350� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i1311eAB(){
/* the cost is 318 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
t1=int_v_zeta34*int_v_ooze;
t2=int_v_oo2zeta12*t1;
t1=(-1)*t2;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t3=int_v_oo2zeta12*int_v_list001[0];
t4=t3+t2;
t2=int_v_W0-int_v_p120;
double*restrictxx int_v_list003=int_v_list00[3];
t3=t2*int_v_list003[0];
t5=t2*t3;
t6=t5+t4;
t5=0.5*int_v_ooze;
t7=t5*t6;
t6=t5*int_v_list002[0];
t8=int_v_W0-int_v_p340;
t9=t8*int_v_list003[0];
t10=int_v_p340-int_v_r30;
t11=t10*int_v_list002[0];
t12=t11+t9;
t9=t2*t12;
t11=t9+t6;
t9=2*int_v_ooze;
t13=int_v_zeta34*t9;
t9=int_v_oo2zeta12*t13;
t13=(-1)*t9;
t9=t13*t11;
t14=t9+t7;
t9=t5*int_v_list001[0];
t15=t8*int_v_list002[0];
t16=t10*int_v_list001[0];
t17=t16+t15;
t15=t2*t17;
t16=t15+t9;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list11=int_v_list1[1];
double*restrictxx int_v_list110=int_v_list11[0];
int_v_list110[8]=t16;
t15=int_v_oo2zeta12*2;
t18=t15*t16;
t19=t18+t14;
t14=t5*t3;
t18=t1*t12;
t20=t18+t14;
t21=int_v_oo2zeta12*t17;
t22=t21+t20;
t20=t5*int_v_list003[0];
double*restrictxx int_v_list004=int_v_list00[4];
t23=t8*int_v_list004[0];
t24=t10*int_v_list003[0];
t25=t24+t23;
t23=t2*t25;
t24=t23+t20;
t23=t2*t24;
t26=t23+t22;
t22=t2*t26;
t23=t22+t19;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list31=int_v_list3[1];
double*restrictxx int_v_list310=int_v_list31[0];
int_v_list310[29]=t23;
t19=int_v_W2-int_v_p342;
t22=t19*int_v_list003[0];
t27=int_v_p342-int_v_r32;
t28=t27*int_v_list002[0];
t29=t28+t22;
t22=t2*t29;
t28=t13*t22;
t30=t19*int_v_list002[0];
t31=t27*int_v_list001[0];
t32=t31+t30;
t30=t2*t32;
int_v_list110[7]=t30;
t31=t15*t30;
t33=t31+t28;
t28=t1*t29;
t31=int_v_oo2zeta12*t32;
t34=t31+t28;
t35=t19*int_v_list004[0];
t36=t27*int_v_list003[0];
t37=t36+t35;
t35=t2*t37;
t36=t2*t35;
t38=t36+t34;
t36=t2*t38;
t39=t36+t33;
int_v_list310[28]=t39;
t33=int_v_W1-int_v_p341;
t36=t33*int_v_list003[0];
t40=int_v_p341-int_v_r31;
t41=t40*int_v_list002[0];
t42=t41+t36;
t36=t2*t42;
t41=t13*t36;
t43=t33*int_v_list002[0];
t44=t40*int_v_list001[0];
t45=t44+t43;
t43=t2*t45;
int_v_list110[6]=t43;
t44=t15*t43;
t46=t44+t41;
t41=t1*t42;
t44=int_v_oo2zeta12*t45;
t47=t44+t41;
t48=t33*int_v_list004[0];
t49=t40*int_v_list003[0];
t50=t49+t48;
t48=t2*t50;
t49=t2*t48;
t51=t49+t47;
t49=t2*t51;
t52=t49+t46;
int_v_list310[27]=t52;
t46=int_v_W2-int_v_p122;
t49=t46*t26;
int_v_list310[26]=t49;
t53=t46*t38;
t54=t7+t53;
int_v_list310[25]=t54;
t53=t46*t51;
int_v_list310[24]=t53;
t55=int_v_W1-int_v_p121;
t56=t26*t55;
int_v_list310[23]=t56;
t26=t55*t38;
int_v_list310[22]=t26;
t38=t55*t51;
t51=t7+t38;
int_v_list310[21]=t51;
t7=t1*t11;
t38=int_v_oo2zeta12*t16;
t16=t38+t7;
t7=t46*t24;
t38=t46*t7;
t7=t38+t16;
int_v_list310[20]=t7;
t38=t46*t3;
t57=t5*t38;
t38=t1*t22;
t58=t38+t57;
t57=int_v_oo2zeta12*t30;
t30=t57+t58;
t58=t46*t35;
t59=t14+t58;
t58=t46*t59;
t59=t58+t30;
int_v_list310[19]=t59;
t30=t1*t36;
t58=int_v_oo2zeta12*t43;
t43=t58+t30;
t60=t46*t48;
t61=t46*t60;
t60=t61+t43;
int_v_list310[18]=t60;
t43=t55*t24;
t24=t46*t43;
int_v_list310[17]=t24;
t61=t55*t3;
t3=t5*t61;
t61=t55*t35;
t35=t46*t61;
t62=t35+t3;
int_v_list310[16]=t62;
t35=t55*t48;
t48=t14+t35;
t14=t46*t48;
int_v_list310[15]=t14;
t35=t55*t43;
t43=t16+t35;
int_v_list310[14]=t43;
t16=t57+t38;
t35=t55*t61;
t38=t35+t16;
int_v_list310[13]=t38;
t16=t30+t3;
t3=t58+t16;
t16=t55*t48;
t30=t16+t3;
int_v_list310[12]=t30;
t3=t46*t12;
t16=t13*t3;
t35=t46*t17;
int_v_list110[5]=t35;
t48=t15*t35;
t35=t48+t16;
t16=t21+t18;
t18=t46*t25;
t21=t46*t18;
t18=t21+t16;
t21=t46*t18;
t18=t21+t35;
int_v_list310[11]=t18;
t21=t46*t29;
t35=t6+t21;
t21=t13*t35;
t48=t46*int_v_list003[0];
t57=t46*t48;
t58=t4+t57;
t57=t5*t58;
t58=t57+t21;
t21=t46*t32;
t57=t9+t21;
int_v_list110[4]=t57;
t21=t15*t57;
t57=t21+t58;
t21=t5*t48;
t48=t28+t21;
t21=t31+t48;
t28=t46*t37;
t31=t20+t28;
t28=t46*t31;
t31=t28+t21;
t21=t46*t31;
t28=t21+t57;
int_v_list310[10]=t28;
t21=t46*t42;
t31=t13*t21;
t48=t46*t45;
int_v_list110[3]=t48;
t57=t15*t48;
t48=t57+t31;
t31=t46*t50;
t57=t46*t31;
t31=t47+t57;
t47=t46*t31;
t31=t47+t48;
int_v_list310[9]=t31;
t47=t55*t12;
t12=t1*t47;
t48=t55*t17;
int_v_list110[2]=t48;
t57=int_v_oo2zeta12*t48;
t58=t57+t12;
t12=t55*t25;
t25=t46*t12;
t57=t46*t25;
t25=t57+t58;
int_v_list310[8]=t25;
t57=t55*t29;
t29=t1*t57;
t58=t55*int_v_list003[0];
t61=t46*t58;
t63=t5*t61;
t61=t63+t29;
t29=t55*t32;
int_v_list110[1]=t29;
t63=int_v_oo2zeta12*t29;
t64=t63+t61;
t61=t55*t37;
t37=t46*t61;
t63=t5*t58;
t65=t63+t37;
t37=t46*t65;
t65=t37+t64;
int_v_list310[7]=t65;
t37=t55*t42;
t42=t6+t37;
t6=t1*t42;
t37=t55*t45;
t64=t9+t37;
int_v_list110[0]=t64;
t9=int_v_oo2zeta12*t64;
t37=t9+t6;
t6=t55*t50;
t9=t20+t6;
t6=t46*t9;
t20=t46*t6;
t6=t20+t37;
int_v_list310[6]=t6;
t20=t55*t12;
t12=t16+t20;
t16=t46*t12;
int_v_list310[5]=t16;
t20=t55*t61;
t37=t34+t20;
t20=t46*t37;
t34=t55*t58;
t50=t4+t34;
t4=t5*t50;
t34=t4+t20;
int_v_list310[4]=t34;
t20=t41+t63;
t41=t44+t20;
t20=t55*t9;
t9=t20+t41;
t20=t46*t9;
int_v_list310[3]=t20;
t41=t13*t47;
t44=t15*t48;
t48=t44+t41;
t41=t55*t12;
t12=t41+t48;
int_v_list310[2]=t12;
t41=t13*t57;
t44=t15*t29;
t29=t44+t41;
t41=t55*t37;
t37=t41+t29;
int_v_list310[1]=t37;
t29=t13*t42;
t13=t4+t29;
t4=t15*t64;
t15=t4+t13;
t4=t55*t9;
t9=t4+t15;
int_v_list310[0]=t9;
t4=t2*int_v_list002[0];
t13=t5*t4;
t4=t1*t17;
t15=t4+t13;
t17=t8*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t8=t10*int_v_list000[0];
t10=t8+t17;
t8=int_v_oo2zeta12*t10;
t10=t8+t15;
t15=t2*t11;
t17=t15+t10;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t17;
t10=t1*t32;
t15=t19*int_v_list001[0];
t19=t27*int_v_list000[0];
t27=t19+t15;
t15=int_v_oo2zeta12*t27;
t19=t15+t10;
t27=t2*t22;
t29=t27+t19;
int_v_list210[16]=t29;
t27=t1*t45;
t1=t33*int_v_list001[0];
t32=t40*int_v_list000[0];
t33=t32+t1;
t1=int_v_oo2zeta12*t33;
t32=t1+t27;
t33=t2*t36;
t2=t33+t32;
int_v_list210[15]=t2;
t33=t46*t11;
int_v_list210[14]=t33;
t40=t46*t22;
t41=t13+t40;
int_v_list210[13]=t41;
t40=t46*t36;
int_v_list210[12]=t40;
t44=t55*t11;
int_v_list210[11]=t44;
t11=t55*t22;
int_v_list210[10]=t11;
t22=t55*t36;
t36=t13+t22;
int_v_list210[9]=t36;
t13=t8+t4;
t4=t46*t3;
t3=t4+t13;
int_v_list210[8]=t3;
t4=t46*int_v_list002[0];
t8=t5*t4;
t4=t10+t8;
t8=t15+t4;
t4=t46*t35;
t10=t4+t8;
int_v_list210[7]=t10;
t4=t46*t21;
t8=t32+t4;
int_v_list210[6]=t8;
t4=t46*t47;
int_v_list210[5]=t4;
t15=t46*t57;
t21=t55*int_v_list002[0];
t22=t5*t21;
t5=t22+t15;
int_v_list210[4]=t5;
t15=t46*t42;
int_v_list210[3]=t15;
t21=t55*t47;
t32=t13+t21;
int_v_list210[2]=t32;
t13=t55*t57;
t21=t19+t13;
int_v_list210[1]=t21;
t13=t27+t22;
t19=t1+t13;
t1=t55*t42;
t13=t1+t19;
int_v_list210[0]=t13;
return 1;}
���mpqc-2.3.1/src/lib/chemistry/qc/oint3/i1312.cc������������������������������������������������������0000644�0013352�0000144�00000070444�07713556646�020137� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i1312(){
/* the cost is 1528 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
double t125;
double t126;
double t127;
double t128;
double t129;
double t130;
double t131;
double t132;
double t133;
double t134;
double t135;
double t136;
double t137;
double t138;
double t139;
double t140;
double t141;
double t142;
double t143;
double t144;
double t145;
double t146;
double t147;
double t148;
double t149;
double t150;
double t151;
double t152;
double t153;
double t154;
double t155;
double t156;
double t157;
double t158;
double t159;
double t160;
double t161;
double t162;
double t163;
double t164;
double t165;
double t166;
double t167;
double t168;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=int_v_p120-int_v_r10;
double*restrictxx int_v_list002=int_v_list00[2];
t4=t3*int_v_list002[0];
t5=t4+t2;
t2=0.5*int_v_ooze;
t4=t2*t5;
t6=int_v_W0-int_v_p340;
t7=t6*int_v_list003[0];
t8=int_v_p340-int_v_r30;
t9=t8*int_v_list002[0];
t10=t9+t7;
t7=int_v_zeta34*int_v_ooze;
t9=int_v_oo2zeta12*t7;
t7=(-1)*t9;
t9=t7*t10;
t11=t9+t4;
t12=t6*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t13=t8*int_v_list001[0];
t14=t13+t12;
t12=int_v_oo2zeta12*t14;
t13=t12+t11;
t11=t2*int_v_list003[0];
double*restrictxx int_v_list004=int_v_list00[4];
t15=t6*int_v_list004[0];
t16=t8*int_v_list003[0];
t17=t16+t15;
t15=t1*t17;
t16=t15+t11;
t15=t3*t10;
t18=t15+t16;
t15=t1*t18;
t16=t15+t13;
t13=t2*int_v_list002[0];
t15=t1*t10;
t19=t15+t13;
t15=t3*t14;
t20=t15+t19;
t15=t3*t20;
t19=t15+t16;
t15=int_v_ooze*2;
t16=0.5*t15;
t21=t16*t19;
t22=t16*t10;
t23=int_v_zeta12*int_v_ooze;
t24=int_v_oo2zeta34*t23;
t23=t24*(-1);
t24=t23*int_v_list003[0];
t25=int_v_oo2zeta34*int_v_list002[0];
t26=t25+t24;
t24=t6*t17;
t25=t24+t26;
t24=t8*t10;
t27=t24+t25;
t24=t1*t27;
t25=t24+t22;
t22=t23*int_v_list002[0];
t24=int_v_oo2zeta34*int_v_list001[0];
t28=t24+t22;
t22=t6*t10;
t24=t22+t28;
t22=t8*t14;
t29=t22+t24;
t22=t3*t29;
t24=t22+t25;
t22=int_v_zeta34*t15;
t15=int_v_oo2zeta12*t22;
t22=(-1)*t15;
t15=t22*t24;
t25=t15+t21;
t15=t16*t14;
t21=t1*t29;
t30=t21+t15;
t15=t23*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t21=int_v_oo2zeta34*int_v_list000[0];
t31=t21+t15;
t15=t6*t14;
t21=t15+t31;
t15=t6*int_v_list001[0];
t32=t8*int_v_list000[0];
t33=t32+t15;
t15=t8*t33;
t32=t15+t21;
t15=t3*t32;
t21=t15+t30;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list12=int_v_list1[2];
double*restrictxx int_v_list120=int_v_list12[0];
int_v_list120[17]=t21;
t15=int_v_oo2zeta12*2;
t30=t15*t21;
t34=t30+t25;
t25=t16*t18;
t30=t7*t27;
t35=t30+t25;
t25=int_v_oo2zeta12*t29;
t36=t25+t35;
t35=t16*t17;
t37=t23*int_v_list004[0];
t23=int_v_oo2zeta34*int_v_list003[0];
t38=t23+t37;
double*restrictxx int_v_list005=int_v_list00[5];
t23=t6*int_v_list005[0];
t37=t8*int_v_list004[0];
t39=t37+t23;
t23=t6*t39;
t6=t23+t38;
t23=t8*t17;
t8=t23+t6;
t6=t1*t8;
t23=t6+t35;
t6=t3*t27;
t35=t6+t23;
t6=t1*t35;
t23=t6+t36;
t6=t3*t24;
t36=t6+t23;
t6=t1*t36;
t23=t6+t34;
t6=t16*t20;
t34=t7*t29;
t37=t34+t6;
t6=int_v_oo2zeta12*t32;
t40=t6+t37;
t37=t1*t24;
t41=t37+t40;
t37=t3*t21;
t40=t37+t41;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list22=int_v_list2[2];
double*restrictxx int_v_list220=int_v_list22[0];
int_v_list220[35]=t40;
t37=t3*t40;
t41=t37+t23;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list32=int_v_list3[2];
double*restrictxx int_v_list320=int_v_list32[0];
int_v_list320[59]=t41;
t23=int_v_W2-int_v_p342;
t37=t23*int_v_list003[0];
t42=int_v_p342-int_v_r32;
t43=t42*int_v_list002[0];
t44=t43+t37;
t37=t7*t44;
t43=t23*int_v_list002[0];
t45=t42*int_v_list001[0];
t46=t45+t43;
t43=int_v_oo2zeta12*t46;
t45=t43+t37;
t47=t23*int_v_list004[0];
t48=t42*int_v_list003[0];
t49=t48+t47;
t47=t1*t49;
t48=t3*t44;
t50=t48+t47;
t47=t1*t50;
t48=t47+t45;
t47=t1*t44;
t51=t3*t46;
t52=t51+t47;
t47=t3*t52;
t51=t47+t48;
t47=t2*t51;
t48=t23*t18;
t53=t42*t20;
t54=t53+t48;
t48=t22*t54;
t53=t48+t47;
t48=t23*t20;
t55=t2*int_v_list001[0];
t56=t1*t14;
t57=t56+t55;
t56=t3*t33;
t58=t56+t57;
double**restrictxx int_v_list11=int_v_list1[1];
double*restrictxx int_v_list110=int_v_list11[0];
int_v_list110[8]=t58;
t56=t42*t58;
t57=t56+t48;
int_v_list120[16]=t57;
t48=t15*t57;
t56=t48+t53;
t48=t2*t50;
t53=t23*t17;
t59=t42*t10;
t60=t59+t53;
t53=t7*t60;
t59=t53+t48;
t61=t23*t10;
t62=t42*t14;
t63=t62+t61;
t61=int_v_oo2zeta12*t63;
t62=t61+t59;
t59=t2*t49;
t64=t23*t39;
t65=t42*t17;
t66=t65+t64;
t64=t1*t66;
t65=t64+t59;
t64=t3*t60;
t67=t64+t65;
t64=t1*t67;
t65=t64+t62;
t62=t3*t54;
t64=t62+t65;
t62=t1*t64;
t65=t62+t56;
t56=t23*t19;
t62=t1*int_v_list002[0];
t68=t3*int_v_list001[0];
t69=t68+t62;
t62=t2*t69;
t68=t7*t14;
t70=t68+t62;
t71=int_v_oo2zeta12*t33;
t72=t71+t70;
t70=t1*t20;
t73=t70+t72;
t70=t3*t58;
t72=t70+t73;
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t72;
t70=t42*t72;
t73=t70+t56;
int_v_list220[34]=t73;
t56=t3*t73;
t70=t56+t65;
int_v_list320[58]=t70;
t56=int_v_W1-int_v_p341;
t65=t56*int_v_list003[0];
t74=int_v_p341-int_v_r31;
t75=t74*int_v_list002[0];
t76=t75+t65;
t65=t7*t76;
t75=t56*int_v_list002[0];
t77=t74*int_v_list001[0];
t78=t77+t75;
t75=int_v_oo2zeta12*t78;
t77=t75+t65;
t79=t56*int_v_list004[0];
t80=t74*int_v_list003[0];
t81=t80+t79;
t79=t1*t81;
t80=t3*t76;
t82=t80+t79;
t79=t1*t82;
t80=t79+t77;
t79=t1*t76;
t83=t3*t78;
t84=t83+t79;
t79=t3*t84;
t83=t79+t80;
t79=t2*t83;
t80=t56*t18;
t85=t74*t20;
t86=t85+t80;
t80=t22*t86;
t85=t80+t79;
t80=t56*t20;
t87=t74*t58;
t88=t87+t80;
int_v_list120[15]=t88;
t80=t15*t88;
t87=t80+t85;
t80=t2*t82;
t85=t56*t17;
t89=t74*t10;
t90=t89+t85;
t85=t7*t90;
t89=t85+t80;
t91=t56*t10;
t92=t74*t14;
t93=t92+t91;
t91=int_v_oo2zeta12*t93;
t92=t91+t89;
t89=t2*t81;
t94=t56*t39;
t95=t74*t17;
t96=t95+t94;
t94=t1*t96;
t95=t94+t89;
t89=t3*t90;
t94=t89+t95;
t89=t1*t94;
t95=t89+t92;
t89=t3*t86;
t92=t89+t95;
t89=t1*t92;
t95=t89+t87;
t87=t56*t19;
t89=t74*t72;
t97=t89+t87;
int_v_list220[33]=t97;
t87=t3*t97;
t89=t87+t95;
int_v_list320[57]=t89;
t87=t23*t49;
t95=t26+t87;
t87=t42*t44;
t98=t87+t95;
t87=t1*t98;
t95=t23*t44;
t99=t28+t95;
t95=t42*t46;
t100=t95+t99;
t95=t3*t100;
t99=t95+t87;
t87=t22*t99;
t95=t1*t100;
t101=t23*t46;
t102=t31+t101;
t101=t23*int_v_list001[0];
t103=t42*int_v_list000[0];
t104=t103+t101;
t101=t42*t104;
t103=t101+t102;
t101=t3*t103;
t102=t101+t95;
int_v_list120[14]=t102;
t95=t15*t102;
t101=t95+t87;
t87=t7*t98;
t95=int_v_oo2zeta12*t100;
t105=t95+t87;
t106=t23*int_v_list005[0];
t107=t42*int_v_list004[0];
t108=t107+t106;
t106=t23*t108;
t107=t38+t106;
t106=t42*t49;
t108=t106+t107;
t106=t1*t108;
t107=t3*t98;
t109=t107+t106;
t106=t1*t109;
t107=t106+t105;
t106=t3*t99;
t110=t106+t107;
t106=t1*t110;
t107=t106+t101;
t101=t7*t100;
t106=int_v_oo2zeta12*t103;
t111=t106+t101;
t112=t1*t99;
t113=t112+t111;
t112=t3*t102;
t114=t112+t113;
int_v_list220[32]=t114;
t112=t3*t114;
t113=t112+t107;
int_v_list320[56]=t113;
t107=t23*t81;
t112=t42*t76;
t115=t112+t107;
t107=t1*t115;
t112=t23*t76;
t116=t42*t78;
t117=t116+t112;
t112=t3*t117;
t116=t112+t107;
t107=t22*t116;
t112=t1*t117;
t118=t23*t78;
t119=t56*int_v_list001[0];
t120=t74*int_v_list000[0];
t121=t120+t119;
t119=t42*t121;
t120=t119+t118;
t118=t3*t120;
t119=t118+t112;
int_v_list120[13]=t119;
t112=t15*t119;
t118=t112+t107;
t107=t7*t115;
t112=int_v_oo2zeta12*t117;
t122=t112+t107;
t123=t56*int_v_list005[0];
t124=t74*int_v_list004[0];
t125=t124+t123;
t123=t23*t125;
t124=t42*t81;
t126=t124+t123;
t123=t1*t126;
t124=t3*t115;
t127=t124+t123;
t123=t1*t127;
t124=t123+t122;
t122=t3*t116;
t123=t122+t124;
t122=t1*t123;
t124=t122+t118;
t118=t23*t83;
t122=t7*t78;
t128=int_v_oo2zeta12*t121;
t129=t128+t122;
t130=t1*t84;
t131=t130+t129;
t130=t1*t78;
t132=t3*t121;
t133=t132+t130;
int_v_list110[6]=t133;
t130=t3*t133;
t132=t130+t131;
int_v_list210[15]=t132;
t130=t42*t132;
t131=t130+t118;
int_v_list220[31]=t131;
t118=t3*t131;
t130=t118+t124;
int_v_list320[55]=t130;
t118=t56*t81;
t124=t26+t118;
t26=t74*t76;
t118=t26+t124;
t26=t1*t118;
t124=t56*t76;
t134=t28+t124;
t28=t74*t78;
t124=t28+t134;
t28=t3*t124;
t134=t28+t26;
t26=t22*t134;
t28=t1*t124;
t135=t56*t78;
t136=t31+t135;
t31=t74*t121;
t135=t31+t136;
t31=t3*t135;
t136=t31+t28;
int_v_list120[12]=t136;
t28=t15*t136;
t31=t28+t26;
t26=t7*t118;
t28=int_v_oo2zeta12*t124;
t137=t28+t26;
t138=t56*t125;
t139=t38+t138;
t38=t74*t81;
t138=t38+t139;
t38=t1*t138;
t139=t3*t118;
t140=t139+t38;
t38=t1*t140;
t139=t38+t137;
t38=t3*t134;
t141=t38+t139;
t38=t1*t141;
t139=t38+t31;
t31=t7*t124;
t38=int_v_oo2zeta12*t135;
t142=t38+t31;
t143=t1*t134;
t144=t143+t142;
t143=t3*t136;
t145=t143+t144;
int_v_list220[30]=t145;
t143=t3*t145;
t144=t143+t139;
int_v_list320[54]=t144;
t139=int_v_W2-int_v_p122;
t143=t139*t36;
t146=int_v_p122-int_v_r12;
t147=t146*t40;
t148=t147+t143;
int_v_list320[53]=t148;
t143=t2*t19;
t147=t139*t64;
t149=t147+t143;
t147=t146*t73;
t150=t147+t149;
int_v_list320[52]=t150;
t147=t139*t92;
t149=t146*t97;
t151=t149+t147;
int_v_list320[51]=t151;
t147=t16*t51;
t149=t139*t110;
t152=t149+t147;
t147=t146*t114;
t149=t147+t152;
int_v_list320[50]=t149;
t147=t139*t123;
t152=t79+t147;
t79=t146*t131;
t147=t79+t152;
int_v_list320[49]=t147;
t79=t139*t141;
t152=t146*t145;
t153=t152+t79;
int_v_list320[48]=t153;
t79=int_v_W1-int_v_p121;
t152=t36*t79;
t36=int_v_p121-int_v_r11;
t154=t36*t40;
t40=t154+t152;
int_v_list320[47]=t40;
t152=t79*t64;
t64=t36*t73;
t73=t64+t152;
int_v_list320[46]=t73;
t64=t79*t92;
t92=t143+t64;
t64=t36*t97;
t97=t64+t92;
int_v_list320[45]=t97;
t64=t79*t110;
t92=t36*t114;
t110=t92+t64;
int_v_list320[44]=t110;
t64=t79*t123;
t92=t47+t64;
t47=t36*t131;
t64=t47+t92;
int_v_list320[43]=t64;
t47=t16*t83;
t92=t79*t141;
t114=t92+t47;
t47=t36*t145;
t92=t47+t114;
int_v_list320[42]=t92;
t47=t7*t24;
t114=int_v_oo2zeta12*t21;
t123=t114+t47;
t47=t139*t35;
t114=t146*t24;
t131=t114+t47;
t47=t139*t131;
t114=t47+t123;
t47=t139*t24;
t131=t146*t21;
t141=t131+t47;
int_v_list220[29]=t141;
t47=t146*t141;
t131=t47+t114;
int_v_list320[41]=t131;
t47=t139*t18;
t114=t146*t20;
t141=t114+t47;
t47=t2*t141;
t114=t7*t54;
t143=t114+t47;
t47=int_v_oo2zeta12*t57;
t145=t47+t143;
t143=t2*t18;
t152=t139*t67;
t154=t152+t143;
t152=t146*t54;
t155=t152+t154;
t152=t139*t155;
t154=t152+t145;
t145=t2*t20;
t152=t139*t54;
t155=t152+t145;
t152=t146*t57;
t156=t152+t155;
int_v_list220[28]=t156;
t152=t146*t156;
t155=t152+t154;
int_v_list320[40]=t155;
t152=t7*t86;
t154=int_v_oo2zeta12*t88;
t156=t154+t152;
t157=t139*t94;
t158=t146*t86;
t159=t158+t157;
t157=t139*t159;
t158=t157+t156;
t156=t139*t86;
t157=t146*t88;
t159=t157+t156;
int_v_list220[27]=t159;
t156=t146*t159;
t157=t156+t158;
int_v_list320[39]=t157;
t156=t139*t50;
t158=t4+t156;
t156=t146*t52;
t159=t156+t158;
t156=t16*t159;
t158=t7*t99;
t160=t158+t156;
t156=int_v_oo2zeta12*t102;
t161=t156+t160;
t160=t16*t50;
t162=t139*t109;
t163=t162+t160;
t160=t146*t99;
t162=t160+t163;
t160=t139*t162;
t162=t160+t161;
t160=t16*t52;
t161=t139*t99;
t163=t161+t160;
t160=t146*t102;
t161=t160+t163;
int_v_list220[26]=t161;
t160=t146*t161;
t161=t160+t162;
int_v_list320[38]=t161;
t160=t139*t82;
t162=t146*t84;
t163=t162+t160;
t160=t2*t163;
t162=t7*t116;
t164=t162+t160;
t160=int_v_oo2zeta12*t119;
t165=t160+t164;
t164=t139*t127;
t166=t80+t164;
t80=t146*t116;
t164=t80+t166;
t80=t139*t164;
t164=t80+t165;
t80=t139*t116;
t165=t2*t84;
t166=t165+t80;
t80=t146*t119;
t119=t80+t166;
int_v_list220[25]=t119;
t80=t146*t119;
t119=t80+t164;
int_v_list320[37]=t119;
t80=t7*t134;
t164=int_v_oo2zeta12*t136;
t165=t164+t80;
t166=t139*t140;
t167=t146*t134;
t168=t167+t166;
t166=t139*t168;
t167=t166+t165;
t165=t139*t134;
t166=t146*t136;
t168=t166+t165;
int_v_list220[24]=t168;
t165=t146*t168;
t166=t165+t167;
int_v_list320[36]=t166;
t165=t79*t35;
t35=t36*t24;
t167=t35+t165;
t35=t139*t167;
t165=t79*t24;
t24=t36*t21;
t21=t24+t165;
int_v_list220[23]=t21;
t24=t146*t21;
t165=t24+t35;
int_v_list320[35]=t165;
t24=t79*t18;
t18=t36*t20;
t35=t18+t24;
t18=t2*t35;
t24=t79*t67;
t67=t36*t54;
t168=t67+t24;
t24=t139*t168;
t67=t24+t18;
t24=t79*t54;
t54=t36*t57;
t57=t54+t24;
int_v_list220[22]=t57;
t24=t146*t57;
t54=t24+t67;
int_v_list320[34]=t54;
t24=t79*t94;
t67=t143+t24;
t24=t36*t86;
t94=t24+t67;
t24=t139*t94;
t67=t79*t86;
t86=t145+t67;
t67=t36*t88;
t88=t67+t86;
int_v_list220[21]=t88;
t67=t146*t88;
t86=t67+t24;
int_v_list320[33]=t86;
t24=t79*t50;
t50=t36*t52;
t67=t50+t24;
t24=t16*t67;
t50=t79*t109;
t109=t36*t99;
t143=t109+t50;
t50=t139*t143;
t109=t50+t24;
t24=t79*t99;
t50=t36*t102;
t99=t50+t24;
int_v_list220[20]=t99;
t24=t146*t99;
t50=t24+t109;
int_v_list320[32]=t50;
t24=t79*t82;
t102=t4+t24;
t4=t36*t84;
t24=t4+t102;
t4=t2*t24;
t102=t79*t127;
t109=t48+t102;
t48=t36*t116;
t102=t48+t109;
t48=t139*t102;
t109=t48+t4;
t4=t23*t24;
t48=t79*t84;
t116=t62+t48;
t48=t36*t133;
t127=t48+t116;
int_v_list210[9]=t127;
t48=t42*t127;
t116=t48+t4;
int_v_list220[19]=t116;
t4=t146*t116;
t48=t4+t109;
int_v_list320[31]=t48;
t4=t16*t82;
t82=t79*t140;
t109=t82+t4;
t4=t36*t134;
t82=t4+t109;
t4=t139*t82;
t109=t16*t84;
t140=t79*t134;
t134=t140+t109;
t109=t36*t136;
t136=t109+t134;
int_v_list220[18]=t136;
t109=t146*t136;
t134=t109+t4;
int_v_list320[30]=t134;
t4=t79*t167;
t109=t123+t4;
t4=t36*t21;
t21=t4+t109;
int_v_list320[29]=t21;
t4=t47+t114;
t47=t79*t168;
t109=t47+t4;
t4=t36*t57;
t47=t4+t109;
int_v_list320[28]=t47;
t4=t152+t18;
t18=t154+t4;
t4=t79*t94;
t57=t4+t18;
t4=t36*t88;
t18=t4+t57;
int_v_list320[27]=t18;
t4=t156+t158;
t57=t79*t143;
t88=t57+t4;
t4=t36*t99;
t57=t4+t88;
int_v_list320[26]=t57;
t4=t2*t67;
t88=t162+t4;
t4=t160+t88;
t88=t79*t102;
t94=t88+t4;
t4=t36*t116;
t88=t4+t94;
int_v_list320[25]=t88;
t4=t16*t24;
t94=t80+t4;
t4=t164+t94;
t80=t79*t82;
t82=t80+t4;
t4=t36*t136;
t80=t4+t82;
int_v_list320[24]=t80;
t4=t139*t27;
t82=t146*t29;
t94=t82+t4;
t4=t22*t94;
t82=t139*t29;
t99=t146*t32;
t102=t99+t82;
int_v_list120[11]=t102;
t82=t15*t102;
t99=t82+t4;
t4=t25+t30;
t25=t139*t8;
t30=t146*t27;
t82=t30+t25;
t25=t139*t82;
t30=t25+t4;
t25=t146*t94;
t82=t25+t30;
t25=t139*t82;
t30=t25+t99;
t25=t6+t34;
t6=t139*t94;
t34=t6+t25;
t6=t146*t102;
t82=t6+t34;
int_v_list220[17]=t82;
t6=t146*t82;
t34=t6+t30;
int_v_list320[23]=t34;
t6=t12+t9;
t9=t139*t17;
t12=t146*t10;
t30=t12+t9;
t9=t139*t30;
t12=t9+t6;
t9=t139*t10;
t82=t146*t14;
t94=t82+t9;
t9=t146*t94;
t82=t9+t12;
t9=3*int_v_ooze;
t12=t9*0.5;
t9=t12*t82;
t99=t22*t30;
t102=t15*t94;
t109=t102+t99;
t99=t7*t17;
t102=int_v_oo2zeta12*t10;
t114=t102+t99;
t99=t139*t39;
t39=t146*t17;
t102=t39+t99;
t39=t139*t102;
t99=t39+t114;
t39=t146*t30;
t30=t39+t99;
t39=t139*t30;
t30=t39+t109;
t39=t146*t82;
t99=t39+t30;
t30=t23*t99;
t39=t30+t9;
t9=t22*t94;
t30=t139*t14;
t102=t146*t33;
t109=t102+t30;
int_v_list110[5]=t109;
t30=t15*t109;
t102=t30+t9;
t9=t139*t82;
t30=t9+t102;
t9=t71+t68;
t68=t139*t94;
t71=t68+t9;
t68=t146*t109;
t102=t68+t71;
int_v_list210[8]=t102;
t68=t146*t102;
t71=t68+t30;
double**restrictxx int_v_list31=int_v_list3[1];
double*restrictxx int_v_list310=int_v_list31[0];
int_v_list310[11]=t71;
t30=t42*t71;
t68=t30+t39;
int_v_list320[22]=t68;
t30=t56*t99;
t39=t74*t71;
t71=t39+t30;
int_v_list320[21]=t71;
t30=t139*int_v_list003[0];
t39=t146*int_v_list002[0];
t99=t39+t30;
t30=t2*t99;
t39=t37+t30;
t30=t43+t39;
t37=t139*t49;
t39=t11+t37;
t37=t146*t44;
t43=t37+t39;
t37=t139*t43;
t39=t37+t30;
t30=t139*t44;
t37=t13+t30;
t30=t146*t46;
t109=t30+t37;
t30=t146*t109;
t37=t30+t39;
t30=t16*t37;
t39=t16*t44;
t114=t139*t98;
t116=t114+t39;
t39=t146*t100;
t114=t39+t116;
t39=t22*t114;
t116=t39+t30;
t30=t16*t46;
t39=t139*t100;
t123=t39+t30;
t30=t146*t103;
t39=t30+t123;
int_v_list120[8]=t39;
t30=t15*t39;
t123=t30+t116;
t30=t16*t43;
t43=t87+t30;
t30=t95+t43;
t43=t16*t49;
t87=t139*t108;
t95=t87+t43;
t43=t146*t98;
t87=t43+t95;
t43=t139*t87;
t87=t43+t30;
t30=t146*t114;
t43=t30+t87;
t30=t139*t43;
t43=t30+t123;
t30=t16*t109;
t87=t101+t30;
t30=t106+t87;
t87=t139*t114;
t95=t87+t30;
t30=t146*t39;
t39=t30+t95;
int_v_list220[14]=t39;
t30=t146*t39;
t39=t30+t43;
int_v_list320[20]=t39;
t30=t139*t81;
t43=t146*t76;
t87=t43+t30;
t30=t139*t87;
t43=t77+t30;
t30=t139*t76;
t77=t146*t78;
t95=t77+t30;
t30=t146*t95;
t77=t30+t43;
t30=t12*t77;
t12=t22*t87;
t43=t15*t95;
t101=t43+t12;
t12=t139*t125;
t43=t146*t81;
t106=t43+t12;
t12=t139*t106;
t43=t7*t81;
t106=int_v_oo2zeta12*t76;
t114=t106+t43;
t43=t114+t12;
t12=t146*t87;
t87=t12+t43;
t12=t139*t87;
t43=t12+t101;
t12=t146*t77;
t87=t12+t43;
t12=t23*t87;
t43=t12+t30;
t12=t22*t95;
t30=t139*t78;
t87=t146*t121;
t101=t87+t30;
int_v_list110[3]=t101;
t30=t15*t101;
t87=t30+t12;
t12=t139*t77;
t30=t12+t87;
t12=t139*t95;
t87=t129+t12;
t12=t146*t101;
t101=t12+t87;
int_v_list210[6]=t101;
t12=t146*t101;
t87=t12+t30;
int_v_list310[9]=t87;
t12=t42*t87;
t30=t12+t43;
int_v_list320[19]=t30;
t12=t139*t118;
t43=t146*t124;
t87=t43+t12;
t12=t22*t87;
t43=t139*t124;
t106=t146*t135;
t114=t106+t43;
int_v_list120[6]=t114;
t43=t15*t114;
t106=t43+t12;
t12=t139*t138;
t43=t146*t118;
t116=t43+t12;
t12=t139*t116;
t43=t137+t12;
t12=t146*t87;
t116=t12+t43;
t12=t139*t116;
t43=t12+t106;
t12=t139*t87;
t87=t142+t12;
t12=t146*t114;
t106=t12+t87;
int_v_list220[12]=t106;
t12=t146*t106;
t87=t12+t43;
int_v_list320[18]=t87;
t12=t79*t27;
t43=t36*t29;
t106=t43+t12;
t12=t7*t106;
t43=t79*t29;
t29=t36*t32;
t32=t29+t43;
int_v_list120[5]=t32;
t29=int_v_oo2zeta12*t32;
t43=t29+t12;
t12=t79*t8;
t8=t36*t27;
t27=t8+t12;
t8=t139*t27;
t12=t146*t106;
t29=t12+t8;
t8=t139*t29;
t12=t8+t43;
t8=t139*t106;
t29=t146*t32;
t43=t29+t8;
int_v_list220[11]=t43;
t8=t146*t43;
t29=t8+t12;
int_v_list320[17]=t29;
t8=t79*t60;
t12=t36*t63;
t43=t12+t8;
t8=t7*t43;
t12=t79*t17;
t114=t36*t10;
t116=t114+t12;
t12=t139*t116;
t114=t79*t10;
t123=t36*t14;
t125=t123+t114;
t114=t146*t125;
t123=t114+t12;
t12=t2*t123;
t114=t12+t8;
t8=t79*t63;
t12=t23*t14;
t129=t42*t33;
t136=t129+t12;
t12=t36*t136;
t129=t12+t8;
int_v_list120[4]=t129;
t8=int_v_oo2zeta12*t129;
t12=t8+t114;
t8=t79*t66;
t66=t36*t60;
t60=t66+t8;
t8=t139*t60;
t66=t2*t116;
t114=t66+t8;
t8=t146*t43;
t137=t8+t114;
t8=t139*t137;
t114=t8+t12;
t8=t139*t43;
t12=t2*t125;
t137=t12+t8;
t8=t146*t129;
t12=t8+t137;
int_v_list220[10]=t12;
t8=t146*t12;
t12=t8+t114;
int_v_list320[16]=t12;
t8=t79*t90;
t114=t2*t10;
t10=t114+t8;
t8=t36*t93;
t114=t8+t10;
t8=t7*t114;
t10=t79*t93;
t137=t2*t14;
t140=t137+t10;
t10=t56*t14;
t142=t74*t33;
t143=t142+t10;
t10=t36*t143;
t142=t10+t140;
int_v_list120[3]=t142;
t10=int_v_oo2zeta12*t142;
t140=t10+t8;
t8=t79*t96;
t10=t2*t17;
t17=t10+t8;
t8=t36*t90;
t10=t8+t17;
t8=t139*t10;
t17=t146*t114;
t90=t17+t8;
t8=t139*t90;
t17=t8+t140;
t8=t139*t114;
t90=t146*t142;
t96=t90+t8;
int_v_list220[9]=t96;
t8=t146*t96;
t90=t8+t17;
int_v_list320[15]=t90;
t8=t79*t49;
t17=t36*t44;
t49=t17+t8;
t8=t139*t49;
t17=t79*int_v_list003[0];
t96=t36*int_v_list002[0];
t140=t96+t17;
t17=t2*t140;
t96=t17+t8;
t8=t79*t44;
t44=t36*t46;
t145=t44+t8;
t8=t146*t145;
t44=t8+t96;
t8=t16*t44;
t96=t79*t98;
t152=t36*t100;
t154=t152+t96;
t96=t7*t154;
t152=t96+t8;
t8=t79*t100;
t96=t36*t103;
t100=t96+t8;
int_v_list120[2]=t100;
t8=int_v_oo2zeta12*t100;
t96=t8+t152;
t8=t16*t49;
t103=t79*t108;
t108=t36*t98;
t98=t108+t103;
t103=t139*t98;
t108=t103+t8;
t8=t146*t154;
t103=t8+t108;
t8=t139*t103;
t103=t8+t96;
t8=t16*t145;
t96=t139*t154;
t108=t96+t8;
t8=t146*t100;
t96=t8+t108;
int_v_list220[8]=t96;
t8=t146*t96;
t96=t8+t103;
int_v_list320[14]=t96;
t8=t79*t81;
t103=t11+t8;
t8=t36*t76;
t11=t8+t103;
t8=t139*t11;
t103=t79*t76;
t108=t13+t103;
t13=t36*t78;
t103=t13+t108;
t13=t146*t103;
t108=t13+t8;
t8=t2*t108;
t13=t23*t11;
t152=t42*t103;
t156=t152+t13;
t13=t7*t156;
t152=t13+t8;
t8=t23*t103;
t13=t79*t78;
t158=t55+t13;
t13=t36*t121;
t121=t13+t158;
int_v_list110[0]=t121;
t13=t42*t121;
t158=t13+t8;
int_v_list120[1]=t158;
t8=int_v_oo2zeta12*t158;
t13=t8+t152;
t8=t2*t11;
t152=t79*t126;
t126=t59+t152;
t59=t36*t115;
t115=t59+t126;
t59=t139*t115;
t126=t59+t8;
t8=t146*t156;
t59=t8+t126;
t8=t139*t59;
t59=t8+t13;
t8=t2*t103;
t13=t139*t156;
t126=t13+t8;
t8=t146*t158;
t13=t8+t126;
int_v_list220[7]=t13;
t8=t146*t13;
t13=t8+t59;
int_v_list320[13]=t13;
t8=t16*t76;
t59=t79*t118;
t76=t59+t8;
t8=t36*t124;
t59=t8+t76;
t8=t7*t59;
t76=t16*t78;
t126=t79*t124;
t124=t126+t76;
t76=t36*t135;
t126=t76+t124;
int_v_list120[0]=t126;
t76=int_v_oo2zeta12*t126;
t124=t76+t8;
t8=t16*t81;
t76=t79*t138;
t81=t76+t8;
t8=t36*t118;
t76=t8+t81;
t8=t139*t76;
t81=t146*t59;
t118=t81+t8;
t8=t139*t118;
t81=t8+t124;
t8=t139*t59;
t118=t146*t126;
t124=t118+t8;
int_v_list220[6]=t124;
t8=t146*t124;
t118=t8+t81;
int_v_list320[12]=t118;
t8=t79*t27;
t27=t4+t8;
t4=t36*t106;
t8=t4+t27;
t4=t139*t8;
t27=t79*t106;
t81=t25+t27;
t25=t36*t32;
t27=t25+t81;
int_v_list220[5]=t27;
t25=t146*t27;
t81=t25+t4;
int_v_list320[11]=t81;
t4=t61+t53;
t25=t79*t60;
t53=t25+t4;
t4=t36*t43;
t25=t4+t53;
t4=t139*t25;
t53=t79*t116;
t60=t6+t53;
t6=t36*t125;
t53=t6+t60;
t6=t2*t53;
t60=t6+t4;
t4=t23*t53;
t61=t79*t125;
t116=t9+t61;
t9=t79*t14;
t14=t36*t33;
t33=t14+t9;
int_v_list110[2]=t33;
t9=t36*t33;
t14=t9+t116;
int_v_list210[2]=t14;
t9=t42*t14;
t61=t9+t4;
int_v_list220[4]=t61;
t4=t146*t61;
t9=t4+t60;
int_v_list320[10]=t9;
t4=t85+t66;
t60=t91+t4;
t4=t79*t10;
t10=t4+t60;
t4=t36*t114;
t60=t4+t10;
t4=t139*t60;
t10=t16*t125;
t66=t56*t53;
t85=t66+t10;
t10=t74*t14;
t66=t10+t85;
int_v_list220[3]=t66;
t10=t146*t66;
t85=t10+t4;
int_v_list320[9]=t85;
t4=t79*t49;
t10=t45+t4;
t4=t36*t145;
t45=t4+t10;
t4=t16*t45;
t10=t79*t98;
t91=t105+t10;
t10=t36*t154;
t98=t10+t91;
t10=t139*t98;
t91=t10+t4;
t4=t79*t154;
t10=t111+t4;
t4=t36*t100;
t105=t4+t10;
int_v_list220[2]=t105;
t4=t146*t105;
t10=t4+t91;
int_v_list320[8]=t10;
t4=t65+t17;
t17=t75+t4;
t4=t79*t11;
t65=t4+t17;
t4=t36*t103;
t17=t4+t65;
t4=t2*t17;
t65=t2*t49;
t49=t107+t65;
t65=t112+t49;
t49=t79*t115;
t75=t49+t65;
t49=t36*t156;
t65=t49+t75;
t49=t139*t65;
t75=t49+t4;
t4=t23*t17;
t49=t79*int_v_list002[0];
t91=t36*int_v_list001[0];
t107=t91+t49;
t49=t2*t107;
t91=t122+t49;
t111=t128+t91;
t91=t79*t103;
t112=t91+t111;
t91=t36*t121;
t111=t91+t112;
int_v_list210[0]=t111;
t91=t42*t111;
t112=t91+t4;
int_v_list220[1]=t112;
t4=t146*t112;
t91=t4+t75;
int_v_list320[7]=t91;
t4=t16*t11;
t11=t26+t4;
t4=t28+t11;
t11=t79*t76;
t26=t11+t4;
t4=t36*t59;
t11=t4+t26;
t4=t139*t11;
t26=t16*t103;
t28=t31+t26;
t26=t38+t28;
t28=t79*t59;
t31=t28+t26;
t26=t36*t126;
t28=t26+t31;
int_v_list220[0]=t28;
t26=t146*t28;
t31=t26+t4;
int_v_list320[6]=t31;
t4=t22*t106;
t26=t15*t32;
t32=t26+t4;
t4=t79*t8;
t8=t4+t32;
t4=t36*t27;
t26=t4+t8;
int_v_list320[5]=t26;
t4=t22*t43;
t8=t15*t129;
t27=t8+t4;
t4=t79*t25;
t8=t4+t27;
t4=t36*t61;
t25=t4+t8;
int_v_list320[4]=t25;
t4=t22*t114;
t8=t6+t4;
t4=t15*t142;
t6=t4+t8;
t4=t79*t60;
t8=t4+t6;
t4=t36*t66;
t6=t4+t8;
int_v_list320[3]=t6;
t4=t22*t154;
t8=t15*t100;
t27=t8+t4;
t4=t79*t98;
t8=t4+t27;
t4=t36*t105;
t27=t4+t8;
int_v_list320[2]=t27;
t4=t22*t156;
t8=t2*t45;
t32=t8+t4;
t4=t15*t158;
t8=t4+t32;
t4=t79*t65;
t32=t4+t8;
t4=t36*t112;
t8=t4+t32;
int_v_list320[1]=t8;
t4=t16*t17;
t32=t22*t59;
t38=t32+t4;
t4=t15*t126;
t32=t4+t38;
t4=t79*t11;
t11=t4+t32;
t4=t36*t28;
t28=t4+t11;
int_v_list320[0]=t28;
t4=t7*int_v_list002[0];
t11=int_v_oo2zeta12*int_v_list001[0];
t32=t11+t4;
t4=t1*t5;
t11=t4+t32;
t4=t3*t69;
t38=t4+t11;
t4=t2*t38;
t11=t22*t20;
t38=t11+t4;
t11=t15*t58;
t43=t11+t38;
t11=t1*t19;
t38=t11+t43;
t11=t3*t72;
t43=t11+t38;
int_v_list310[29]=t43;
t11=t22*t52;
t38=t1*t46;
t59=t3*t104;
t60=t59+t38;
int_v_list110[7]=t60;
t38=t15*t60;
t59=t38+t11;
t11=t1*t51;
t38=t11+t59;
t11=t7*t46;
t59=int_v_oo2zeta12*t104;
t61=t59+t11;
t65=t1*t52;
t66=t65+t61;
t65=t3*t60;
t75=t65+t66;
int_v_list210[16]=t75;
t65=t3*t75;
t66=t65+t38;
int_v_list310[28]=t66;
t38=t22*t84;
t65=t15*t133;
t76=t65+t38;
t38=t1*t83;
t1=t38+t76;
t38=t3*t132;
t3=t38+t1;
int_v_list310[27]=t3;
t1=t139*t19;
t38=t146*t72;
t65=t38+t1;
int_v_list310[26]=t65;
t1=t139*t51;
t38=t4+t1;
t1=t146*t75;
t76=t1+t38;
int_v_list310[25]=t76;
t1=t139*t83;
t38=t146*t132;
t98=t38+t1;
int_v_list310[24]=t98;
t1=t79*t19;
t19=t36*t72;
t38=t19+t1;
int_v_list310[23]=t38;
t1=t79*t51;
t19=t36*t75;
t51=t19+t1;
int_v_list310[22]=t51;
t1=t79*t83;
t19=t4+t1;
t1=t36*t132;
t4=t1+t19;
int_v_list310[21]=t4;
t1=t7*t20;
t19=int_v_oo2zeta12*t58;
t72=t19+t1;
t1=t139*t141;
t19=t1+t72;
t1=t139*t20;
t75=t146*t58;
t83=t75+t1;
int_v_list210[14]=t83;
t1=t146*t83;
t75=t1+t19;
int_v_list310[20]=t75;
t1=t139*t5;
t19=t146*t69;
t83=t19+t1;
t1=t2*t83;
t19=t7*t52;
t83=t19+t1;
t1=int_v_oo2zeta12*t60;
t100=t1+t83;
t83=t139*t159;
t105=t83+t100;
t83=t139*t52;
t100=t62+t83;
t62=t146*t60;
t83=t62+t100;
int_v_list210[13]=t83;
t62=t146*t83;
t83=t62+t105;
int_v_list310[19]=t83;
t62=t7*t84;
t100=int_v_oo2zeta12*t133;
t105=t100+t62;
t106=t139*t163;
t112=t106+t105;
t105=t139*t84;
t84=t146*t133;
t106=t84+t105;
int_v_list210[12]=t106;
t84=t146*t106;
t105=t84+t112;
int_v_list310[18]=t105;
t84=t139*t35;
t106=t79*t20;
t20=t36*t58;
t58=t20+t106;
int_v_list210[11]=t58;
t20=t146*t58;
t106=t20+t84;
int_v_list310[17]=t106;
t20=t79*t5;
t5=t36*t69;
t69=t5+t20;
t5=t2*t69;
t20=t139*t67;
t69=t20+t5;
t20=t79*t52;
t52=t36*t60;
t60=t52+t20;
int_v_list210[10]=t60;
t20=t146*t60;
t52=t20+t69;
int_v_list310[16]=t52;
t20=t139*t24;
t69=t146*t127;
t84=t69+t20;
int_v_list310[15]=t84;
t20=t79*t35;
t35=t72+t20;
t20=t36*t58;
t58=t20+t35;
int_v_list310[14]=t58;
t20=t1+t19;
t1=t79*t67;
t19=t1+t20;
t1=t36*t60;
t20=t1+t19;
int_v_list310[13]=t20;
t1=t62+t5;
t5=t100+t1;
t1=t79*t24;
t19=t1+t5;
t1=t36*t127;
t5=t1+t19;
int_v_list310[12]=t5;
t1=t22*t109;
t19=t139*t99;
t24=t32+t19;
t19=t139*int_v_list002[0];
t35=t146*int_v_list001[0];
t60=t35+t19;
t19=t146*t60;
t35=t19+t24;
t19=t2*t35;
t24=t19+t1;
t1=t139*t46;
t19=t55+t1;
t1=t146*t104;
t35=t1+t19;
int_v_list110[4]=t35;
t1=t15*t35;
t19=t1+t24;
t1=t139*t37;
t24=t1+t19;
t1=t2*t60;
t19=t11+t1;
t1=t59+t19;
t11=t139*t109;
t19=t11+t1;
t1=t146*t35;
t11=t1+t19;
int_v_list210[7]=t11;
t1=t146*t11;
t11=t1+t24;
int_v_list310[10]=t11;
t1=t7*t125;
t19=int_v_oo2zeta12*t33;
t24=t19+t1;
t1=t139*t123;
t19=t1+t24;
t1=t139*t125;
t24=t146*t33;
t35=t24+t1;
int_v_list210[5]=t35;
t1=t146*t35;
t24=t1+t19;
int_v_list310[8]=t24;
t1=t7*t145;
t19=t139*t140;
t35=t146*t107;
t37=t35+t19;
t19=t2*t37;
t35=t19+t1;
t1=t79*t46;
t19=t36*t104;
t37=t19+t1;
int_v_list110[1]=t37;
t1=int_v_oo2zeta12*t37;
t19=t1+t35;
t1=t139*t44;
t35=t1+t19;
t1=t139*t145;
t19=t49+t1;
t1=t146*t37;
t44=t1+t19;
int_v_list210[4]=t44;
t1=t146*t44;
t19=t1+t35;
int_v_list310[7]=t19;
t1=t7*t103;
t7=int_v_oo2zeta12*t121;
t35=t7+t1;
t1=t139*t108;
t7=t1+t35;
t1=t139*t103;
t35=t146*t121;
t44=t35+t1;
int_v_list210[3]=t44;
t1=t146*t44;
t35=t1+t7;
int_v_list310[6]=t35;
t1=t139*t53;
t7=t146*t14;
t44=t7+t1;
int_v_list310[5]=t44;
t1=t139*t45;
t7=t79*t140;
t46=t32+t7;
t7=t36*t107;
t32=t7+t46;
t7=t2*t32;
t32=t7+t1;
t1=t79*t145;
t46=t61+t1;
t1=t36*t37;
t49=t1+t46;
int_v_list210[1]=t49;
t1=t146*t49;
t46=t1+t32;
int_v_list310[4]=t46;
t1=t139*t17;
t32=t146*t111;
t55=t32+t1;
int_v_list310[3]=t55;
t1=t22*t125;
t32=t15*t33;
t33=t32+t1;
t1=t79*t53;
t32=t1+t33;
t1=t36*t14;
t14=t1+t32;
int_v_list310[2]=t14;
t1=t22*t145;
t32=t15*t37;
t33=t32+t1;
t1=t79*t45;
t32=t1+t33;
t1=t36*t49;
t33=t1+t32;
int_v_list310[1]=t33;
t1=t22*t103;
t22=t7+t1;
t1=t15*t121;
t7=t1+t22;
t1=t79*t17;
t15=t1+t7;
t1=t36*t111;
t7=t1+t15;
int_v_list310[0]=t7;
t1=t16*t94;
t15=t23*t82;
t17=t15+t1;
t1=t42*t102;
t15=t1+t17;
int_v_list220[16]=t15;
t1=t56*t82;
t17=t74*t102;
t22=t17+t1;
int_v_list220[15]=t22;
t1=t16*t95;
t16=t23*t77;
t17=t16+t1;
t1=t42*t101;
t16=t1+t17;
int_v_list220[13]=t16;
t1=t139*t63;
t17=t137+t1;
t1=t146*t136;
t23=t1+t17;
int_v_list120[10]=t23;
t1=t139*t93;
t17=t146*t143;
t32=t17+t1;
int_v_list120[9]=t32;
t1=t139*t117;
t17=t2*t78;
t2=t17+t1;
t1=t146*t120;
t17=t1+t2;
int_v_list120[7]=t17;
return 1;}
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i1312AB.cc����������������������������������������������������0000644�0013352�0000144�00000052671�07713556646�020344� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i1312eAB(){
/* the cost is 994 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
double t125;
double t126;
double t127;
double t128;
double t129;
double t130;
double t131;
double t132;
double t133;
double t134;
double t135;
double t136;
double t137;
double t138;
double t139;
double t140;
double t141;
double t142;
double t143;
double t144;
double t145;
double t146;
double t147;
double t148;
double t149;
double t150;
double t151;
double t152;
double t153;
double t154;
double t155;
double t156;
double t157;
double t158;
double t159;
double t160;
double t161;
double t162;
double t163;
double t164;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=0.5*int_v_ooze;
t4=t3*t2;
t5=int_v_W0-int_v_p340;
t6=t5*int_v_list003[0];
t7=int_v_p340-int_v_r30;
double*restrictxx int_v_list002=int_v_list00[2];
t8=t7*int_v_list002[0];
t9=t8+t6;
t6=int_v_zeta34*int_v_ooze;
t8=int_v_oo2zeta12*t6;
t6=(-1)*t8;
t8=t6*t9;
t10=t8+t4;
t11=t5*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t12=t7*int_v_list001[0];
t13=t12+t11;
t11=int_v_oo2zeta12*t13;
t12=t11+t10;
t10=t3*int_v_list003[0];
double*restrictxx int_v_list004=int_v_list00[4];
t14=t5*int_v_list004[0];
t15=t7*int_v_list003[0];
t16=t15+t14;
t14=t1*t16;
t15=t14+t10;
t14=t1*t15;
t17=t14+t12;
t12=int_v_ooze*2;
t14=0.5*t12;
t18=t14*t17;
t19=t14*t9;
t20=int_v_zeta12*int_v_ooze;
t21=int_v_oo2zeta34*t20;
t20=t21*(-1);
t21=t20*int_v_list003[0];
t22=int_v_oo2zeta34*int_v_list002[0];
t23=t22+t21;
t21=t5*t16;
t22=t21+t23;
t21=t7*t9;
t24=t21+t22;
t21=t1*t24;
t22=t21+t19;
t19=int_v_zeta34*t12;
t12=int_v_oo2zeta12*t19;
t19=(-1)*t12;
t12=t19*t22;
t21=t12+t18;
t12=t14*t13;
t18=t20*int_v_list002[0];
t25=int_v_oo2zeta34*int_v_list001[0];
t26=t25+t18;
t18=t5*t9;
t25=t18+t26;
t18=t7*t13;
t27=t18+t25;
t18=t1*t27;
t25=t18+t12;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list12=int_v_list1[2];
double*restrictxx int_v_list120=int_v_list12[0];
int_v_list120[17]=t25;
t12=int_v_oo2zeta12*2;
t18=t12*t25;
t28=t18+t21;
t18=t14*t15;
t21=t6*t24;
t29=t21+t18;
t18=int_v_oo2zeta12*t27;
t30=t18+t29;
t29=t14*t16;
t31=t20*int_v_list004[0];
t32=int_v_oo2zeta34*int_v_list003[0];
t33=t32+t31;
double*restrictxx int_v_list005=int_v_list00[5];
t31=t5*int_v_list005[0];
t32=t7*int_v_list004[0];
t34=t32+t31;
t31=t5*t34;
t32=t31+t33;
t31=t7*t16;
t35=t31+t32;
t31=t1*t35;
t32=t31+t29;
t29=t1*t32;
t31=t29+t30;
t29=t1*t31;
t30=t29+t28;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list32=int_v_list3[2];
double*restrictxx int_v_list320=int_v_list32[0];
int_v_list320[59]=t30;
t28=int_v_W2-int_v_p342;
t29=t28*int_v_list003[0];
t36=int_v_p342-int_v_r32;
t37=t36*int_v_list002[0];
t38=t37+t29;
t29=t6*t38;
t37=t28*int_v_list002[0];
t39=t36*int_v_list001[0];
t40=t39+t37;
t37=int_v_oo2zeta12*t40;
t39=t37+t29;
t41=t28*int_v_list004[0];
t42=t36*int_v_list003[0];
t43=t42+t41;
t41=t1*t43;
t42=t1*t41;
t44=t42+t39;
t42=t3*t44;
t45=t3*t38;
t46=t28*t16;
t47=t36*t9;
t48=t47+t46;
t46=t1*t48;
t47=t46+t45;
t46=t19*t47;
t49=t46+t42;
t46=t3*t40;
t50=t28*t9;
t51=t36*t13;
t52=t51+t50;
t50=t1*t52;
t51=t50+t46;
int_v_list120[16]=t51;
t50=t12*t51;
t53=t50+t49;
t49=t3*t41;
t50=t6*t48;
t54=t50+t49;
t55=int_v_oo2zeta12*t52;
t56=t55+t54;
t54=t3*t43;
t57=t28*t34;
t58=t36*t16;
t59=t58+t57;
t57=t1*t59;
t58=t57+t54;
t57=t1*t58;
t60=t57+t56;
t56=t1*t60;
t57=t56+t53;
int_v_list320[58]=t57;
t53=int_v_W1-int_v_p341;
t56=t53*int_v_list003[0];
t61=int_v_p341-int_v_r31;
t62=t61*int_v_list002[0];
t63=t62+t56;
t56=t6*t63;
t62=t53*int_v_list002[0];
t64=t61*int_v_list001[0];
t65=t64+t62;
t62=int_v_oo2zeta12*t65;
t64=t62+t56;
t66=t53*int_v_list004[0];
t67=t61*int_v_list003[0];
t68=t67+t66;
t66=t1*t68;
t67=t1*t66;
t69=t67+t64;
t67=t3*t69;
t70=t3*t63;
t71=t53*t16;
t72=t61*t9;
t73=t72+t71;
t71=t1*t73;
t72=t71+t70;
t71=t19*t72;
t74=t71+t67;
t71=t3*t65;
t75=t53*t9;
t76=t61*t13;
t77=t76+t75;
t75=t1*t77;
t76=t75+t71;
int_v_list120[15]=t76;
t75=t12*t76;
t78=t75+t74;
t74=t3*t66;
t75=t6*t73;
t79=t75+t74;
t80=int_v_oo2zeta12*t77;
t81=t80+t79;
t79=t3*t68;
t82=t53*t34;
t34=t61*t16;
t83=t34+t82;
t34=t1*t83;
t82=t34+t79;
t34=t1*t82;
t84=t34+t81;
t34=t1*t84;
t81=t34+t78;
int_v_list320[57]=t81;
t34=t28*t43;
t78=t23+t34;
t34=t36*t38;
t85=t34+t78;
t34=t1*t85;
t78=t19*t34;
t86=t28*t38;
t87=t26+t86;
t86=t36*t40;
t88=t86+t87;
t86=t1*t88;
int_v_list120[14]=t86;
t87=t12*t86;
t89=t87+t78;
t78=t6*t85;
t87=int_v_oo2zeta12*t88;
t90=t87+t78;
t91=t28*int_v_list005[0];
t92=t36*int_v_list004[0];
t93=t92+t91;
t91=t28*t93;
t92=t33+t91;
t91=t36*t43;
t93=t91+t92;
t91=t1*t93;
t92=t1*t91;
t94=t92+t90;
t92=t1*t94;
t95=t92+t89;
int_v_list320[56]=t95;
t89=t28*t68;
t92=t36*t63;
t96=t92+t89;
t89=t1*t96;
t92=t19*t89;
t97=t28*t63;
t98=t36*t65;
t99=t98+t97;
t97=t1*t99;
int_v_list120[13]=t97;
t98=t12*t97;
t100=t98+t92;
t92=t6*t96;
t98=int_v_oo2zeta12*t99;
t101=t98+t92;
t102=t53*int_v_list005[0];
t103=t61*int_v_list004[0];
t104=t103+t102;
t102=t28*t104;
t103=t36*t68;
t105=t103+t102;
t102=t1*t105;
t103=t1*t102;
t106=t103+t101;
t101=t1*t106;
t103=t101+t100;
int_v_list320[55]=t103;
t100=t53*t68;
t101=t23+t100;
t23=t61*t63;
t100=t23+t101;
t23=t1*t100;
t101=t19*t23;
t107=t53*t63;
t108=t26+t107;
t26=t61*t65;
t107=t26+t108;
t26=t1*t107;
int_v_list120[12]=t26;
t108=t12*t26;
t109=t108+t101;
t101=t6*t100;
t108=int_v_oo2zeta12*t107;
t110=t108+t101;
t111=t53*t104;
t104=t33+t111;
t33=t61*t68;
t111=t33+t104;
t33=t1*t111;
t104=t1*t33;
t112=t104+t110;
t104=t1*t112;
t113=t104+t109;
int_v_list320[54]=t113;
t104=int_v_W2-int_v_p122;
t109=t104*t31;
int_v_list320[53]=t109;
t114=t3*t17;
t115=t104*t60;
t116=t115+t114;
int_v_list320[52]=t116;
t115=t104*t84;
int_v_list320[51]=t115;
t117=t14*t44;
t118=t104*t94;
t119=t118+t117;
int_v_list320[50]=t119;
t117=t104*t106;
t118=t67+t117;
int_v_list320[49]=t118;
t67=t104*t112;
int_v_list320[48]=t67;
t117=int_v_W1-int_v_p121;
t120=t31*t117;
int_v_list320[47]=t120;
t31=t117*t60;
int_v_list320[46]=t31;
t60=t117*t84;
t84=t114+t60;
int_v_list320[45]=t84;
t60=t117*t94;
int_v_list320[44]=t60;
t94=t117*t106;
t106=t42+t94;
int_v_list320[43]=t106;
t42=t14*t69;
t94=t117*t112;
t112=t94+t42;
int_v_list320[42]=t112;
t42=t6*t22;
t94=int_v_oo2zeta12*t25;
t25=t94+t42;
t42=t104*t32;
t94=t104*t42;
t42=t94+t25;
int_v_list320[41]=t42;
t94=t104*t15;
t114=t3*t94;
t121=t6*t47;
t122=t121+t114;
t114=int_v_oo2zeta12*t51;
t51=t114+t122;
t122=t3*t15;
t123=t104*t58;
t124=t123+t122;
t123=t104*t124;
t124=t123+t51;
int_v_list320[40]=t124;
t51=t6*t72;
t123=int_v_oo2zeta12*t76;
t76=t123+t51;
t125=t104*t82;
t126=t104*t125;
t125=t126+t76;
int_v_list320[39]=t125;
t76=t104*t41;
t126=t4+t76;
t76=t14*t126;
t127=t6*t34;
t128=t127+t76;
t76=int_v_oo2zeta12*t86;
t86=t76+t128;
t128=t14*t41;
t129=t104*t91;
t130=t129+t128;
t128=t104*t130;
t129=t128+t86;
int_v_list320[38]=t129;
t86=t104*t66;
t128=t3*t86;
t130=t6*t89;
t131=t130+t128;
t128=int_v_oo2zeta12*t97;
t97=t128+t131;
t131=t104*t102;
t132=t74+t131;
t74=t104*t132;
t131=t74+t97;
int_v_list320[37]=t131;
t74=t6*t23;
t97=int_v_oo2zeta12*t26;
t26=t97+t74;
t132=t104*t33;
t133=t104*t132;
t132=t133+t26;
int_v_list320[36]=t132;
t26=t117*t32;
t32=t104*t26;
int_v_list320[35]=t32;
t133=t117*t15;
t15=t3*t133;
t134=t117*t58;
t58=t104*t134;
t135=t58+t15;
int_v_list320[34]=t135;
t58=t117*t82;
t82=t122+t58;
t58=t104*t82;
int_v_list320[33]=t58;
t122=t117*t41;
t41=t14*t122;
t136=t117*t91;
t91=t104*t136;
t137=t91+t41;
int_v_list320[32]=t137;
t41=t117*t66;
t91=t4+t41;
t4=t3*t91;
t41=t117*t102;
t102=t49+t41;
t41=t104*t102;
t49=t41+t4;
int_v_list320[31]=t49;
t4=t14*t66;
t41=t117*t33;
t33=t41+t4;
t4=t104*t33;
int_v_list320[30]=t4;
t41=t117*t26;
t26=t25+t41;
int_v_list320[29]=t26;
t25=t114+t121;
t41=t117*t134;
t66=t41+t25;
int_v_list320[28]=t66;
t25=t51+t15;
t15=t123+t25;
t25=t117*t82;
t41=t25+t15;
int_v_list320[27]=t41;
t15=t76+t127;
t25=t117*t136;
t51=t25+t15;
int_v_list320[26]=t51;
t15=t3*t122;
t25=t130+t15;
t15=t128+t25;
t25=t117*t102;
t76=t25+t15;
int_v_list320[25]=t76;
t15=t14*t91;
t25=t74+t15;
t15=t97+t25;
t25=t117*t33;
t33=t25+t15;
int_v_list320[24]=t33;
t15=t104*t24;
t25=t19*t15;
t74=t104*t27;
int_v_list120[11]=t74;
t82=t12*t74;
t74=t82+t25;
t25=t18+t21;
t18=t104*t35;
t21=t104*t18;
t18=t21+t25;
t21=t104*t18;
t18=t21+t74;
int_v_list320[23]=t18;
t21=t104*t48;
t74=t3*t9;
t82=t74+t21;
t21=t19*t82;
t97=t11+t8;
t8=t104*t16;
t11=t104*t8;
t102=t11+t97;
t11=t3*t102;
t114=t11+t21;
t11=t104*t52;
t21=t3*t13;
t121=t21+t11;
int_v_list120[10]=t121;
t11=t12*t121;
t121=t11+t114;
t11=t3*t8;
t8=t50+t11;
t11=t55+t8;
t8=t104*t59;
t114=t3*t16;
t123=t114+t8;
t8=t104*t123;
t123=t8+t11;
t8=t104*t123;
t11=t8+t121;
int_v_list320[22]=t11;
t8=t104*t73;
t121=t19*t8;
t123=t104*t77;
int_v_list120[9]=t123;
t127=t12*t123;
t123=t127+t121;
t121=t80+t75;
t127=t104*t83;
t128=t104*t127;
t127=t128+t121;
t121=t104*t127;
t127=t121+t123;
int_v_list320[21]=t127;
t121=t104*int_v_list003[0];
t123=t3*t121;
t128=t29+t123;
t29=t37+t128;
t37=t104*t43;
t123=t10+t37;
t37=t104*t123;
t128=t37+t29;
t29=t14*t128;
t37=t14*t38;
t130=t104*t85;
t134=t130+t37;
t37=t19*t134;
t130=t37+t29;
t29=t14*t40;
t37=t104*t88;
t136=t37+t29;
int_v_list120[8]=t136;
t29=t12*t136;
t37=t29+t130;
t29=t14*t123;
t123=t78+t29;
t29=t87+t123;
t78=t14*t43;
t87=t104*t93;
t123=t87+t78;
t78=t104*t123;
t87=t78+t29;
t29=t104*t87;
t78=t29+t37;
int_v_list320[20]=t78;
t29=t104*t68;
t37=t104*t29;
t87=t64+t37;
t37=t3*t87;
t64=t104*t96;
t123=t70+t64;
t64=t19*t123;
t70=t64+t37;
t37=t104*t99;
t64=t71+t37;
int_v_list120[7]=t64;
t37=t12*t64;
t64=t37+t70;
t37=t3*t29;
t29=t92+t37;
t37=t98+t29;
t29=t104*t105;
t70=t79+t29;
t29=t104*t70;
t70=t29+t37;
t29=t104*t70;
t37=t29+t64;
int_v_list320[19]=t37;
t29=t104*t100;
t64=t19*t29;
t70=t104*t107;
int_v_list120[6]=t70;
t71=t12*t70;
t70=t71+t64;
t64=t104*t111;
t71=t104*t64;
t64=t110+t71;
t71=t104*t64;
t64=t71+t70;
int_v_list320[18]=t64;
t70=t117*t24;
t24=t6*t70;
t71=t117*t27;
int_v_list120[5]=t71;
t79=int_v_oo2zeta12*t71;
t110=t79+t24;
t24=t117*t35;
t35=t104*t24;
t79=t104*t35;
t35=t79+t110;
int_v_list320[17]=t35;
t79=t117*t48;
t48=t6*t79;
t110=t117*t16;
t16=t104*t110;
t130=t3*t16;
t136=t130+t48;
t48=t117*t52;
int_v_list120[4]=t48;
t130=int_v_oo2zeta12*t48;
t138=t130+t136;
t130=t117*t59;
t59=t104*t130;
t136=t3*t110;
t139=t136+t59;
t59=t104*t139;
t139=t59+t138;
int_v_list320[16]=t139;
t59=t117*t73;
t73=t74+t59;
t59=t6*t73;
t74=t117*t77;
t138=t21+t74;
int_v_list120[3]=t138;
t21=int_v_oo2zeta12*t138;
t74=t21+t59;
t21=t117*t83;
t59=t114+t21;
t21=t104*t59;
t83=t104*t21;
t21=t83+t74;
int_v_list320[15]=t21;
t74=t117*t43;
t43=t104*t74;
t83=t117*int_v_list003[0];
t114=t3*t83;
t140=t114+t43;
t43=t14*t140;
t141=t117*t85;
t85=t6*t141;
t142=t85+t43;
t43=t117*t88;
int_v_list120[2]=t43;
t85=int_v_oo2zeta12*t43;
t143=t85+t142;
t85=t14*t74;
t142=t117*t93;
t93=t104*t142;
t144=t93+t85;
t85=t104*t144;
t93=t85+t143;
int_v_list320[14]=t93;
t85=t117*t68;
t143=t10+t85;
t10=t104*t143;
t85=t3*t10;
t144=t117*t96;
t96=t45+t144;
t45=t6*t96;
t144=t45+t85;
t45=t117*t99;
t85=t46+t45;
int_v_list120[1]=t85;
t45=int_v_oo2zeta12*t85;
t46=t45+t144;
t45=t3*t143;
t144=t117*t105;
t105=t54+t144;
t54=t104*t105;
t144=t54+t45;
t45=t104*t144;
t54=t45+t46;
int_v_list320[13]=t54;
t45=t14*t63;
t46=t117*t100;
t100=t46+t45;
t45=t6*t100;
t46=t14*t65;
t144=t117*t107;
t145=t144+t46;
int_v_list120[0]=t145;
t46=int_v_oo2zeta12*t145;
t144=t46+t45;
t45=t14*t68;
t46=t117*t111;
t68=t46+t45;
t45=t104*t68;
t46=t104*t45;
t45=t46+t144;
int_v_list320[12]=t45;
t46=t117*t24;
t24=t25+t46;
t25=t104*t24;
int_v_list320[11]=t25;
t46=t55+t50;
t50=t117*t130;
t55=t50+t46;
t46=t104*t55;
t50=t117*t110;
t110=t97+t50;
t50=t3*t110;
t97=t50+t46;
int_v_list320[10]=t97;
t46=t75+t136;
t75=t80+t46;
t46=t117*t59;
t59=t46+t75;
t46=t104*t59;
int_v_list320[9]=t46;
t75=t117*t74;
t80=t39+t75;
t39=t14*t80;
t75=t117*t142;
t111=t90+t75;
t75=t104*t111;
t90=t75+t39;
int_v_list320[8]=t90;
t39=t56+t114;
t56=t62+t39;
t39=t117*t143;
t62=t39+t56;
t39=t3*t62;
t56=t3*t74;
t74=t92+t56;
t56=t98+t74;
t74=t117*t105;
t75=t74+t56;
t56=t104*t75;
t74=t56+t39;
int_v_list320[7]=t74;
t39=t14*t143;
t56=t101+t39;
t39=t108+t56;
t56=t117*t68;
t68=t56+t39;
t39=t104*t68;
int_v_list320[6]=t39;
t56=t19*t70;
t92=t12*t71;
t71=t92+t56;
t56=t117*t24;
t24=t56+t71;
int_v_list320[5]=t24;
t56=t19*t79;
t71=t12*t48;
t48=t71+t56;
t56=t117*t55;
t55=t56+t48;
int_v_list320[4]=t55;
t48=t19*t73;
t56=t50+t48;
t48=t12*t138;
t50=t48+t56;
t48=t117*t59;
t56=t48+t50;
int_v_list320[3]=t56;
t48=t19*t141;
t50=t12*t43;
t43=t50+t48;
t48=t117*t111;
t50=t48+t43;
int_v_list320[2]=t50;
t43=t19*t96;
t48=t3*t80;
t59=t48+t43;
t43=t12*t85;
t48=t43+t59;
t43=t117*t75;
t59=t43+t48;
int_v_list320[1]=t59;
t43=t14*t62;
t48=t19*t100;
t71=t48+t43;
t43=t12*t145;
t48=t43+t71;
t43=t117*t68;
t68=t43+t48;
int_v_list320[0]=t68;
t43=t6*int_v_list002[0];
t48=int_v_oo2zeta12*int_v_list001[0];
t71=t48+t43;
t43=t1*t2;
t48=t43+t71;
t43=t3*t48;
t48=t3*int_v_list002[0];
t75=t1*t9;
t85=t75+t48;
t75=t19*t85;
t92=t75+t43;
t75=t3*int_v_list001[0];
t98=t1*t13;
t101=t98+t75;
double**restrictxx int_v_list11=int_v_list1[1];
double*restrictxx int_v_list110=int_v_list11[0];
int_v_list110[8]=t101;
t98=t12*t101;
t105=t98+t92;
t92=t1*t17;
t98=t92+t105;
double**restrictxx int_v_list31=int_v_list3[1];
double*restrictxx int_v_list310=int_v_list31[0];
int_v_list310[29]=t98;
t92=t1*t38;
t105=t19*t92;
t108=t1*t40;
int_v_list110[7]=t108;
t111=t12*t108;
t114=t111+t105;
t105=t1*t44;
t111=t105+t114;
int_v_list310[28]=t111;
t105=t1*t63;
t114=t19*t105;
t130=t1*t65;
int_v_list110[6]=t130;
t136=t12*t130;
t138=t136+t114;
t114=t1*t69;
t136=t114+t138;
int_v_list310[27]=t136;
t114=t104*t17;
int_v_list310[26]=t114;
t138=t104*t44;
t142=t43+t138;
int_v_list310[25]=t142;
t138=t104*t69;
int_v_list310[24]=t138;
t143=t117*t17;
int_v_list310[23]=t143;
t144=t117*t44;
int_v_list310[22]=t144;
t44=t117*t69;
t69=t43+t44;
int_v_list310[21]=t69;
t43=t6*t85;
t44=int_v_oo2zeta12*t101;
t101=t44+t43;
t43=t104*t94;
t44=t43+t101;
int_v_list310[20]=t44;
t43=t104*t2;
t94=t3*t43;
t43=t6*t92;
t145=t43+t94;
t94=int_v_oo2zeta12*t108;
t108=t94+t145;
t145=t104*t126;
t126=t145+t108;
int_v_list310[19]=t126;
t108=t6*t105;
t145=int_v_oo2zeta12*t130;
t130=t145+t108;
t146=t104*t86;
t86=t146+t130;
int_v_list310[18]=t86;
t130=t104*t133;
int_v_list310[17]=t130;
t146=t117*t2;
t2=t3*t146;
t146=t104*t122;
t147=t146+t2;
int_v_list310[16]=t147;
t146=t104*t91;
int_v_list310[15]=t146;
t148=t117*t133;
t133=t101+t148;
int_v_list310[14]=t133;
t101=t94+t43;
t43=t117*t122;
t94=t43+t101;
int_v_list310[13]=t94;
t43=t108+t2;
t2=t145+t43;
t43=t117*t91;
t91=t43+t2;
int_v_list310[12]=t91;
t2=t104*t9;
t43=t19*t2;
t101=t104*t13;
int_v_list110[5]=t101;
t108=t12*t101;
t101=t108+t43;
t43=t104*t102;
t102=t43+t101;
int_v_list310[11]=t102;
t43=t104*t38;
t101=t48+t43;
t43=t19*t101;
t108=t104*t121;
t121=t71+t108;
t108=t3*t121;
t121=t108+t43;
t43=t104*t40;
t108=t75+t43;
int_v_list110[4]=t108;
t43=t12*t108;
t108=t43+t121;
t43=t104*t128;
t121=t43+t108;
int_v_list310[10]=t121;
t43=t104*t63;
t108=t19*t43;
t122=t104*t65;
int_v_list110[3]=t122;
t128=t12*t122;
t122=t128+t108;
t108=t104*t87;
t87=t108+t122;
int_v_list310[9]=t87;
t108=t117*t9;
t9=t6*t108;
t122=t117*t13;
int_v_list110[2]=t122;
t128=int_v_oo2zeta12*t122;
t145=t128+t9;
t9=t104*t16;
t16=t9+t145;
int_v_list310[8]=t16;
t9=t117*t38;
t38=t6*t9;
t128=t104*t83;
t145=t3*t128;
t128=t145+t38;
t38=t117*t40;
int_v_list110[1]=t38;
t145=int_v_oo2zeta12*t38;
t148=t145+t128;
t128=t104*t140;
t140=t128+t148;
int_v_list310[7]=t140;
t128=t117*t63;
t63=t48+t128;
t48=t6*t63;
t128=t117*t65;
t145=t75+t128;
int_v_list110[0]=t145;
t75=int_v_oo2zeta12*t145;
t128=t75+t48;
t48=t104*t10;
t10=t48+t128;
int_v_list310[6]=t10;
t48=t104*t110;
int_v_list310[5]=t48;
t75=t104*t80;
t128=t117*t83;
t83=t71+t128;
t71=t3*t83;
t83=t71+t75;
int_v_list310[4]=t83;
t75=t104*t62;
int_v_list310[3]=t75;
t128=t19*t108;
t148=t12*t122;
t122=t148+t128;
t128=t117*t110;
t110=t128+t122;
int_v_list310[2]=t110;
t122=t19*t9;
t128=t12*t38;
t38=t128+t122;
t122=t117*t80;
t80=t122+t38;
int_v_list310[1]=t80;
t38=t19*t63;
t19=t71+t38;
t38=t12*t145;
t12=t38+t19;
t19=t117*t62;
t38=t19+t12;
int_v_list310[0]=t38;
t12=t14*t85;
t19=t6*t27;
t27=t19+t12;
t12=t20*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t20=int_v_oo2zeta34*int_v_list000[0];
t71=t20+t12;
t12=t5*t13;
t20=t12+t71;
t12=t5*int_v_list001[0];
t5=t7*int_v_list000[0];
t122=t5+t12;
t5=t7*t122;
t7=t5+t20;
t5=int_v_oo2zeta12*t7;
t7=t5+t27;
t12=t1*t22;
t20=t12+t7;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list22=int_v_list2[2];
double*restrictxx int_v_list220=int_v_list22[0];
int_v_list220[35]=t20;
t7=t28*t17;
t12=t1*int_v_list002[0];
t27=t3*t12;
t12=t6*t13;
t128=t12+t27;
t145=int_v_oo2zeta12*t122;
t148=t145+t128;
t128=t1*t85;
t149=t128+t148;
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t149;
t128=t36*t149;
t148=t128+t7;
int_v_list220[34]=t148;
t7=t53*t17;
t17=t61*t149;
t128=t17+t7;
int_v_list220[33]=t128;
t7=t6*t88;
t17=t28*t40;
t88=t71+t17;
t17=t28*int_v_list001[0];
t149=t36*int_v_list000[0];
t150=t149+t17;
t17=t36*t150;
t149=t17+t88;
t17=int_v_oo2zeta12*t149;
t88=t17+t7;
t149=t1*t34;
t151=t149+t88;
int_v_list220[32]=t151;
t149=t6*t99;
t99=t28*t65;
t152=t53*int_v_list001[0];
t153=t61*int_v_list000[0];
t154=t153+t152;
t152=t36*t154;
t153=t152+t99;
t99=int_v_oo2zeta12*t153;
t152=t99+t149;
t153=t1*t89;
t155=t153+t152;
int_v_list220[31]=t155;
t152=t6*t107;
t107=t53*t65;
t153=t71+t107;
t71=t61*t154;
t107=t71+t153;
t71=int_v_oo2zeta12*t107;
t107=t71+t152;
t153=t1*t23;
t156=t153+t107;
int_v_list220[30]=t156;
t153=t104*t22;
int_v_list220[29]=t153;
t157=t3*t85;
t158=t104*t47;
t159=t158+t157;
int_v_list220[28]=t159;
t158=t104*t72;
int_v_list220[27]=t158;
t160=t14*t92;
t161=t104*t34;
t162=t161+t160;
int_v_list220[26]=t162;
t160=t104*t89;
t161=t3*t105;
t163=t161+t160;
int_v_list220[25]=t163;
t160=t104*t23;
int_v_list220[24]=t160;
t161=t117*t22;
int_v_list220[23]=t161;
t22=t117*t47;
int_v_list220[22]=t22;
t47=t117*t72;
t72=t157+t47;
int_v_list220[21]=t72;
t47=t117*t34;
int_v_list220[20]=t47;
t34=t117*t89;
t89=t3*t92;
t157=t89+t34;
int_v_list220[19]=t157;
t34=t14*t105;
t89=t117*t23;
t23=t89+t34;
int_v_list220[18]=t23;
t34=t5+t19;
t5=t104*t15;
t15=t5+t34;
int_v_list220[17]=t15;
t5=t3*t2;
t19=t6*t52;
t52=t19+t5;
t5=t28*t13;
t89=t36*t122;
t164=t89+t5;
t5=int_v_oo2zeta12*t164;
t89=t5+t52;
t52=t104*t82;
t82=t52+t89;
int_v_list220[16]=t82;
t52=t6*t77;
t77=t53*t13;
t13=t61*t122;
t53=t13+t77;
t13=int_v_oo2zeta12*t53;
t53=t13+t52;
t61=t104*t8;
t8=t61+t53;
int_v_list220[15]=t8;
t53=t14*t101;
t61=t7+t53;
t7=t17+t61;
t17=t104*t134;
t53=t17+t7;
int_v_list220[14]=t53;
t7=t3*t43;
t17=t149+t7;
t7=t99+t17;
t17=t104*t123;
t61=t17+t7;
int_v_list220[13]=t61;
t7=t104*t29;
t17=t107+t7;
int_v_list220[12]=t17;
t7=t104*t70;
int_v_list220[11]=t7;
t29=t104*t79;
t77=t3*t108;
t89=t77+t29;
int_v_list220[10]=t89;
t29=t104*t73;
int_v_list220[9]=t29;
t99=t14*t9;
t107=t104*t141;
t122=t107+t99;
int_v_list220[8]=t122;
t99=t3*t63;
t107=t104*t96;
t96=t107+t99;
int_v_list220[7]=t96;
t99=t104*t100;
int_v_list220[6]=t99;
t107=t117*t70;
t70=t34+t107;
int_v_list220[5]=t70;
t34=t5+t19;
t5=t117*t79;
t19=t5+t34;
int_v_list220[4]=t19;
t5=t52+t77;
t34=t13+t5;
t5=t117*t73;
t13=t5+t34;
int_v_list220[3]=t13;
t5=t117*t141;
t34=t88+t5;
int_v_list220[2]=t34;
t5=t28*t62;
t28=t117*int_v_list002[0];
t52=t3*t28;
t28=t6*t65;
t62=t28+t52;
t65=int_v_oo2zeta12*t154;
t73=t65+t62;
t62=t117*t63;
t77=t62+t73;
int_v_list210[0]=t77;
t62=t36*t77;
t36=t62+t5;
int_v_list220[1]=t36;
t5=t14*t63;
t14=t152+t5;
t5=t71+t14;
t14=t117*t100;
t62=t14+t5;
int_v_list220[0]=t62;
t5=t6*t40;
t6=int_v_oo2zeta12*t150;
t14=t6+t5;
t40=t1*t92;
t71=t40+t14;
int_v_list210[16]=t71;
t40=t65+t28;
t28=t1*t105;
t1=t28+t40;
int_v_list210[15]=t1;
t28=t104*t85;
int_v_list210[14]=t28;
t65=t104*t92;
t73=t27+t65;
int_v_list210[13]=t73;
t65=t104*t105;
int_v_list210[12]=t65;
t77=t117*t85;
int_v_list210[11]=t77;
t79=t117*t92;
int_v_list210[10]=t79;
t85=t117*t105;
t88=t27+t85;
int_v_list210[9]=t88;
t27=t145+t12;
t12=t104*t2;
t2=t12+t27;
int_v_list210[8]=t2;
t12=t104*int_v_list002[0];
t85=t3*t12;
t3=t5+t85;
t5=t6+t3;
t3=t104*t101;
t6=t3+t5;
int_v_list210[7]=t6;
t3=t104*t43;
t5=t40+t3;
int_v_list210[6]=t5;
t3=t104*t108;
int_v_list210[5]=t3;
t12=t104*t9;
t40=t52+t12;
int_v_list210[4]=t40;
t12=t104*t63;
int_v_list210[3]=t12;
t43=t117*t108;
t52=t27+t43;
int_v_list210[2]=t52;
t27=t117*t9;
t9=t14+t27;
int_v_list210[1]=t9;
return 1;}
�����������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i1313.cc������������������������������������������������������0000644�0013352�0000144�00000172460�07713556646�020141� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i1313(){
/* the cost is 3339 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
double t125;
double t126;
double t127;
double t128;
double t129;
double t130;
double t131;
double t132;
double t133;
double t134;
double t135;
double t136;
double t137;
double t138;
double t139;
double t140;
double t141;
double t142;
double t143;
double t144;
double t145;
double t146;
double t147;
double t148;
double t149;
double t150;
double t151;
double t152;
double t153;
double t154;
double t155;
double t156;
double t157;
double t158;
double t159;
double t160;
double t161;
double t162;
double t163;
double t164;
double t165;
double t166;
double t167;
double t168;
double t169;
double t170;
double t171;
double t172;
double t173;
double t174;
double t175;
double t176;
double t177;
double t178;
double t179;
double t180;
double t181;
double t182;
double t183;
double t184;
double t185;
double t186;
double t187;
double t188;
double t189;
double t190;
double t191;
double t192;
double t193;
double t194;
double t195;
double t196;
double t197;
double t198;
double t199;
double t200;
double t201;
double t202;
double t203;
double t204;
double t205;
double t206;
double t207;
double t208;
double t209;
double t210;
double t211;
double t212;
double t213;
double t214;
double t215;
double t216;
double t217;
double t218;
double t219;
double t220;
double t221;
double t222;
double t223;
double t224;
double t225;
double t226;
double t227;
double t228;
double t229;
double t230;
double t231;
double t232;
double t233;
double t234;
double t235;
double t236;
double t237;
double t238;
double t239;
double t240;
double t241;
double t242;
double t243;
double t244;
double t245;
double t246;
double t247;
double t248;
double t249;
double t250;
double t251;
double t252;
double t253;
double t254;
double t255;
double t256;
double t257;
double t258;
double t259;
double t260;
double t261;
double t262;
double t263;
double t264;
double t265;
double t266;
double t267;
double t268;
double t269;
double t270;
double t271;
double t272;
double t273;
double t274;
double t275;
double t276;
double t277;
double t278;
double t279;
double t280;
double t281;
double t282;
double t283;
double t284;
double t285;
double t286;
double t287;
double t288;
double t289;
double t290;
double t291;
double t292;
double t293;
double t294;
double t295;
double t296;
double t297;
double t298;
double t299;
double t300;
t1=0.5*int_v_ooze;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=int_v_W0-int_v_p340;
double*restrictxx int_v_list004=int_v_list00[4];
t4=t3*int_v_list004[0];
t5=int_v_p340-int_v_r30;
t6=t5*int_v_list003[0];
t7=t6+t4;
t4=int_v_W0-int_v_p120;
t6=t4*t7;
t8=t6+t2;
t6=t3*int_v_list003[0];
double*restrictxx int_v_list002=int_v_list00[2];
t9=t5*int_v_list002[0];
t10=t9+t6;
t6=int_v_p120-int_v_r10;
t9=t6*t10;
t11=t9+t8;
t8=2*int_v_ooze;
t9=t8*0.5;
t12=t9*t11;
t13=int_v_zeta12*int_v_ooze;
t14=int_v_oo2zeta34*t13;
t13=(-1)*t14;
t14=t13*int_v_list003[0];
t15=int_v_oo2zeta34*int_v_list002[0];
t16=t15+t14;
t14=t3*t7;
t15=t14+t16;
t14=t5*t10;
t17=t14+t15;
t14=int_v_zeta34*int_v_ooze;
t15=int_v_oo2zeta12*t14;
t14=(-1)*t15;
t15=t14*t17;
t18=t15+t12;
t12=t13*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t19=int_v_oo2zeta34*int_v_list001[0];
t20=t19+t12;
t12=t3*t10;
t19=t12+t20;
t12=t3*int_v_list002[0];
t21=t5*int_v_list001[0];
t22=t21+t12;
t12=t5*t22;
t21=t12+t19;
t12=int_v_oo2zeta12*t21;
t19=t12+t18;
t18=t9*t7;
t23=t13*int_v_list004[0];
t24=int_v_oo2zeta34*int_v_list003[0];
t25=t24+t23;
double*restrictxx int_v_list005=int_v_list00[5];
t23=t3*int_v_list005[0];
t24=t5*int_v_list004[0];
t26=t24+t23;
t23=t3*t26;
t24=t23+t25;
t23=t5*t7;
t27=t23+t24;
t23=t4*t27;
t24=t23+t18;
t18=t6*t17;
t23=t18+t24;
t18=t4*t23;
t24=t18+t19;
t18=t9*t10;
t19=t4*t17;
t28=t19+t18;
t18=t6*t21;
t19=t18+t28;
t18=t6*t19;
t28=t18+t24;
t18=int_v_ooze*3;
t24=0.5*t18;
t18=t24*t28;
t29=t24*t17;
t30=int_v_zeta12*t8;
t31=int_v_oo2zeta34*t30;
t30=t31*(-1);
t31=t30*t7;
t32=int_v_oo2zeta34*2;
t33=t32*t10;
t34=t33+t31;
t31=t3*t27;
t33=t31+t34;
t31=t5*t17;
t34=t31+t33;
t31=t4*t34;
t33=t31+t29;
t29=t30*t10;
t31=t32*t22;
t35=t31+t29;
t29=t3*t17;
t31=t29+t35;
t29=t5*t21;
t35=t29+t31;
t29=t6*t35;
t31=t29+t33;
t29=int_v_zeta34*t8;
t8=int_v_oo2zeta12*t29;
t29=(-1)*t8;
t8=t29*t31;
t33=t8+t18;
t8=t24*t21;
t18=t4*t35;
t36=t18+t8;
t8=t30*t22;
t18=t3*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t37=t5*int_v_list000[0];
t38=t37+t18;
t18=t32*t38;
t37=t18+t8;
t8=t3*t21;
t18=t8+t37;
t8=t13*int_v_list001[0];
t37=int_v_oo2zeta34*int_v_list000[0];
t39=t37+t8;
t8=t3*t22;
t37=t8+t39;
t8=t5*t38;
t40=t8+t37;
t8=t5*t40;
t37=t8+t18;
t8=t6*t37;
t18=t8+t36;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list13=int_v_list1[3];
double*restrictxx int_v_list130=int_v_list13[0];
int_v_list130[29]=t18;
t8=int_v_oo2zeta12*2;
t36=t8*t18;
t41=t36+t33;
t33=t24*t23;
t36=t14*t34;
t42=t36+t33;
t33=int_v_oo2zeta12*t35;
t43=t33+t42;
t42=t24*t27;
t44=t30*t26;
t45=t32*t7;
t46=t45+t44;
t44=t13*int_v_list005[0];
t45=int_v_oo2zeta34*int_v_list004[0];
t47=t45+t44;
double*restrictxx int_v_list006=int_v_list00[6];
t44=t3*int_v_list006[0];
t45=t5*int_v_list005[0];
t48=t45+t44;
t44=t3*t48;
t45=t44+t47;
t44=t5*t26;
t49=t44+t45;
t44=t3*t49;
t3=t44+t46;
t44=t5*t27;
t5=t44+t3;
t3=t4*t5;
t44=t3+t42;
t3=t6*t34;
t42=t3+t44;
t3=t4*t42;
t44=t3+t43;
t3=t6*t31;
t43=t3+t44;
t3=t4*t43;
t44=t3+t41;
t3=t24*t19;
t41=t14*t35;
t45=t41+t3;
t3=int_v_oo2zeta12*t37;
t46=t3+t45;
t45=t4*t31;
t50=t45+t46;
t45=t6*t18;
t46=t45+t50;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list23=int_v_list2[3];
double*restrictxx int_v_list230=int_v_list23[0];
int_v_list230[59]=t46;
t45=t6*t46;
t50=t45+t44;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list33=int_v_list3[3];
double*restrictxx int_v_list330=int_v_list33[0];
int_v_list330[99]=t50;
t44=int_v_W2-int_v_p342;
t45=t44*int_v_list004[0];
t51=int_v_p342-int_v_r32;
t52=t51*int_v_list003[0];
t53=t52+t45;
t45=t4*t53;
t52=t44*int_v_list003[0];
t54=t51*int_v_list002[0];
t55=t54+t52;
t52=t6*t55;
t54=t52+t45;
t45=t1*t54;
t52=t44*t7;
t56=t51*t10;
t57=t56+t52;
t52=t14*t57;
t56=t52+t45;
t58=t44*t10;
t59=t51*t22;
t60=t59+t58;
t58=int_v_oo2zeta12*t60;
t59=t58+t56;
t56=t1*t53;
t61=t44*t26;
t62=t51*t7;
t63=t62+t61;
t61=t4*t63;
t62=t61+t56;
t61=t6*t57;
t64=t61+t62;
t61=t4*t64;
t62=t61+t59;
t59=t44*t11;
t61=t1*int_v_list002[0];
t65=t4*t10;
t66=t65+t61;
t65=t6*t22;
t67=t65+t66;
t65=t51*t67;
t66=t65+t59;
t59=t6*t66;
t65=t59+t62;
t59=t9*t65;
t62=t44*t23;
t68=t51*t19;
t69=t68+t62;
t62=t29*t69;
t68=t62+t59;
t62=t44*t19;
t70=t9*t22;
t71=t4*t21;
t72=t71+t70;
t70=t6*t40;
t71=t70+t72;
double**restrictxx int_v_list12=int_v_list1[2];
double*restrictxx int_v_list120=int_v_list12[0];
int_v_list120[17]=t71;
t70=t51*t71;
t72=t70+t62;
int_v_list130[28]=t72;
t62=t8*t72;
t70=t62+t68;
t62=t9*t64;
t68=t44*t27;
t73=t51*t17;
t74=t73+t68;
t68=t14*t74;
t73=t68+t62;
t75=t44*t17;
t76=t51*t21;
t77=t76+t75;
t75=int_v_oo2zeta12*t77;
t76=t75+t73;
t73=t9*t63;
t78=t44*t49;
t79=t51*t27;
t80=t79+t78;
t78=t4*t80;
t79=t78+t73;
t78=t6*t74;
t81=t78+t79;
t78=t4*t81;
t79=t78+t76;
t76=t6*t69;
t78=t76+t79;
t76=t4*t78;
t79=t76+t70;
t70=t44*t28;
t76=t9*t67;
t82=t14*t21;
t83=t82+t76;
t76=int_v_oo2zeta12*t40;
t84=t76+t83;
t83=t4*t19;
t85=t83+t84;
t83=t6*t71;
t84=t83+t85;
double**restrictxx int_v_list22=int_v_list2[2];
double*restrictxx int_v_list220=int_v_list22[0];
int_v_list220[35]=t84;
t83=t51*t84;
t85=t83+t70;
int_v_list230[58]=t85;
t70=t6*t85;
t83=t70+t79;
int_v_list330[98]=t83;
t70=int_v_W1-int_v_p341;
t79=t70*int_v_list004[0];
t86=int_v_p341-int_v_r31;
t87=t86*int_v_list003[0];
t88=t87+t79;
t79=t4*t88;
t87=t70*int_v_list003[0];
t89=t86*int_v_list002[0];
t90=t89+t87;
t87=t6*t90;
t89=t87+t79;
t79=t1*t89;
t87=t70*t7;
t91=t86*t10;
t92=t91+t87;
t87=t14*t92;
t91=t87+t79;
t93=t70*t10;
t94=t86*t22;
t95=t94+t93;
t93=int_v_oo2zeta12*t95;
t94=t93+t91;
t91=t1*t88;
t96=t70*t26;
t97=t86*t7;
t98=t97+t96;
t96=t4*t98;
t97=t96+t91;
t96=t6*t92;
t99=t96+t97;
t96=t4*t99;
t97=t96+t94;
t94=t70*t11;
t96=t86*t67;
t100=t96+t94;
t94=t6*t100;
t96=t94+t97;
t94=t9*t96;
t97=t70*t23;
t101=t86*t19;
t102=t101+t97;
t97=t29*t102;
t101=t97+t94;
t97=t70*t19;
t103=t86*t71;
t104=t103+t97;
int_v_list130[27]=t104;
t97=t8*t104;
t103=t97+t101;
t97=t9*t99;
t101=t70*t27;
t105=t86*t17;
t106=t105+t101;
t101=t14*t106;
t105=t101+t97;
t107=t70*t17;
t108=t86*t21;
t109=t108+t107;
t107=int_v_oo2zeta12*t109;
t108=t107+t105;
t105=t9*t98;
t110=t70*t49;
t111=t86*t27;
t112=t111+t110;
t110=t4*t112;
t111=t110+t105;
t110=t6*t106;
t113=t110+t111;
t110=t4*t113;
t111=t110+t108;
t108=t6*t102;
t110=t108+t111;
t108=t4*t110;
t111=t108+t103;
t103=t70*t28;
t108=t86*t84;
t114=t108+t103;
int_v_list230[57]=t114;
t103=t6*t114;
t108=t103+t111;
int_v_list330[97]=t108;
t103=t44*t53;
t111=t16+t103;
t103=t51*t55;
t115=t103+t111;
t103=t14*t115;
t111=t44*t55;
t116=t20+t111;
t111=t44*int_v_list002[0];
t117=t51*int_v_list001[0];
t118=t117+t111;
t111=t51*t118;
t117=t111+t116;
t111=int_v_oo2zeta12*t117;
t116=t111+t103;
t119=t44*int_v_list005[0];
t120=t51*int_v_list004[0];
t121=t120+t119;
t119=t44*t121;
t120=t25+t119;
t119=t51*t53;
t122=t119+t120;
t119=t4*t122;
t120=t6*t115;
t123=t120+t119;
t119=t4*t123;
t120=t119+t116;
t119=t4*t115;
t124=t6*t117;
t125=t124+t119;
t119=t6*t125;
t124=t119+t120;
t119=t1*t124;
t120=t1*t115;
t126=t13*t7;
t127=int_v_oo2zeta34*t10;
t128=t127+t126;
t126=t44*t63;
t127=t126+t128;
t126=t51*t57;
t129=t126+t127;
t126=t4*t129;
t127=t126+t120;
t126=t13*t10;
t130=int_v_oo2zeta34*t22;
t131=t130+t126;
t126=t44*t57;
t130=t126+t131;
t126=t51*t60;
t132=t126+t130;
t126=t6*t132;
t130=t126+t127;
t126=t29*t130;
t127=t126+t119;
t126=t1*t117;
t133=t4*t132;
t134=t133+t126;
t133=t13*t22;
t135=int_v_oo2zeta34*t38;
t136=t135+t133;
t133=t44*t60;
t135=t133+t136;
t133=t44*t22;
t137=t51*t38;
t138=t137+t133;
t133=t51*t138;
t137=t133+t135;
t133=t6*t137;
t135=t133+t134;
int_v_list130[26]=t135;
t133=t8*t135;
t134=t133+t127;
t127=t1*t123;
t133=t14*t129;
t139=t133+t127;
t140=int_v_oo2zeta12*t132;
t141=t140+t139;
t139=t1*t122;
t142=t13*t26;
t143=int_v_oo2zeta34*t7;
t144=t143+t142;
t142=t44*t48;
t143=t51*t26;
t145=t143+t142;
t142=t44*t145;
t143=t142+t144;
t142=t51*t63;
t145=t142+t143;
t142=t4*t145;
t143=t142+t139;
t142=t6*t129;
t146=t142+t143;
t142=t4*t146;
t143=t142+t141;
t141=t6*t130;
t142=t141+t143;
t141=t4*t142;
t143=t141+t134;
t134=t1*t125;
t141=t14*t132;
t147=t141+t134;
t148=int_v_oo2zeta12*t137;
t149=t148+t147;
t147=t4*t130;
t150=t147+t149;
t147=t6*t135;
t149=t147+t150;
int_v_list230[56]=t149;
t147=t6*t149;
t150=t147+t143;
int_v_list330[96]=t150;
t143=t44*t88;
t147=t51*t90;
t151=t147+t143;
t143=t14*t151;
t147=t44*t90;
t152=t70*int_v_list002[0];
t153=t86*int_v_list001[0];
t154=t153+t152;
t152=t51*t154;
t153=t152+t147;
t147=int_v_oo2zeta12*t153;
t152=t147+t143;
t155=t70*int_v_list005[0];
t156=t86*int_v_list004[0];
t157=t156+t155;
t155=t44*t157;
t156=t51*t88;
t158=t156+t155;
t155=t4*t158;
t156=t6*t151;
t159=t156+t155;
t155=t4*t159;
t156=t155+t152;
t152=t4*t151;
t155=t6*t153;
t160=t155+t152;
t152=t6*t160;
t155=t152+t156;
t152=t1*t155;
t156=t44*t99;
t161=t51*t100;
t162=t161+t156;
t156=t29*t162;
t161=t156+t152;
t152=t44*t100;
t156=t70*t67;
t163=t1*int_v_list001[0];
t164=t4*t22;
t165=t164+t163;
t164=t6*t38;
t166=t164+t165;
double**restrictxx int_v_list11=int_v_list1[1];
double*restrictxx int_v_list110=int_v_list11[0];
int_v_list110[8]=t166;
t164=t86*t166;
t165=t164+t156;
int_v_list120[15]=t165;
t156=t51*t165;
t164=t156+t152;
int_v_list130[25]=t164;
t152=t8*t164;
t156=t152+t161;
t152=t1*t159;
t161=t44*t98;
t167=t51*t92;
t168=t167+t161;
t161=t14*t168;
t167=t161+t152;
t152=t44*t92;
t169=t51*t95;
t170=t169+t152;
t152=int_v_oo2zeta12*t170;
t169=t152+t167;
t167=t1*t158;
t170=t70*t48;
t48=t86*t26;
t26=t48+t170;
t48=t44*t26;
t170=t51*t98;
t171=t170+t48;
t48=t4*t171;
t170=t48+t167;
t48=t6*t168;
t167=t48+t170;
t48=t4*t167;
t170=t48+t169;
t48=t6*t162;
t169=t48+t170;
t48=t4*t169;
t170=t48+t156;
t48=t44*t96;
t156=t4*int_v_list003[0];
t172=t6*int_v_list002[0];
t173=t172+t156;
t156=t1*t173;
t172=t14*t10;
t174=t172+t156;
t175=int_v_oo2zeta12*t22;
t176=t175+t174;
t174=t4*t11;
t177=t174+t176;
t174=t6*t67;
t176=t174+t177;
t174=t70*t176;
t177=t4*int_v_list002[0];
t178=t6*int_v_list001[0];
t179=t178+t177;
t177=t1*t179;
t178=t14*t22;
t180=t178+t177;
t181=int_v_oo2zeta12*t38;
t182=t181+t180;
t180=t4*t67;
t183=t180+t182;
t180=t6*t166;
t182=t180+t183;
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t182;
t180=t86*t182;
t183=t180+t174;
int_v_list220[33]=t183;
t174=t51*t183;
t180=t174+t48;
int_v_list230[55]=t180;
t48=t6*t180;
t174=t48+t170;
int_v_list330[95]=t174;
t48=t70*t88;
t170=t16+t48;
t16=t86*t90;
t48=t16+t170;
t16=t14*t48;
t170=t70*t90;
t184=t20+t170;
t20=t86*t154;
t170=t20+t184;
t20=int_v_oo2zeta12*t170;
t184=t20+t16;
t185=t70*t157;
t186=t25+t185;
t25=t86*t88;
t185=t25+t186;
t25=t4*t185;
t186=t6*t48;
t187=t186+t25;
t25=t4*t187;
t186=t25+t184;
t25=t4*t48;
t188=t6*t170;
t189=t188+t25;
t25=t6*t189;
t188=t25+t186;
t25=t1*t188;
t186=t1*t48;
t190=t70*t98;
t191=t128+t190;
t128=t86*t92;
t190=t128+t191;
t128=t4*t190;
t191=t128+t186;
t128=t70*t92;
t186=t131+t128;
t128=t86*t95;
t131=t128+t186;
t128=t6*t131;
t186=t128+t191;
t128=t29*t186;
t191=t128+t25;
t128=t1*t170;
t192=t4*t131;
t193=t192+t128;
t192=t70*t95;
t194=t136+t192;
t136=t70*t22;
t192=t86*t38;
t195=t192+t136;
t136=t86*t195;
t192=t136+t194;
t136=t6*t192;
t194=t136+t193;
int_v_list130[24]=t194;
t136=t8*t194;
t193=t136+t191;
t136=t1*t187;
t191=t14*t190;
t196=t191+t136;
t197=int_v_oo2zeta12*t131;
t198=t197+t196;
t196=t1*t185;
t199=t70*t26;
t200=t144+t199;
t144=t86*t98;
t199=t144+t200;
t144=t4*t199;
t200=t144+t196;
t144=t6*t190;
t196=t144+t200;
t144=t4*t196;
t200=t144+t198;
t144=t6*t186;
t198=t144+t200;
t144=t4*t198;
t200=t144+t193;
t144=t1*t189;
t193=t14*t131;
t201=t193+t144;
t202=int_v_oo2zeta12*t192;
t203=t202+t201;
t201=t4*t186;
t204=t201+t203;
t201=t6*t194;
t203=t201+t204;
int_v_list230[54]=t203;
t201=t6*t203;
t204=t201+t200;
int_v_list330[94]=t204;
t200=t30*t53;
t201=t32*t55;
t205=t201+t200;
t200=t44*t122;
t201=t200+t205;
t200=t51*t115;
t205=t200+t201;
t200=t4*t205;
t201=t30*t55;
t206=t32*t118;
t207=t206+t201;
t201=t44*t115;
t206=t201+t207;
t201=t51*t117;
t207=t201+t206;
t201=t6*t207;
t206=t201+t200;
t200=t29*t206;
t201=t4*t207;
t208=t30*t118;
t209=t44*int_v_list001[0];
t210=t51*int_v_list000[0];
t211=t210+t209;
t209=t32*t211;
t210=t209+t208;
t208=t44*t117;
t209=t208+t210;
t208=t44*t118;
t210=t39+t208;
t208=t51*t211;
t212=t208+t210;
t208=t51*t212;
t210=t208+t209;
t208=t6*t210;
t209=t208+t201;
int_v_list130[23]=t209;
t201=t8*t209;
t208=t201+t200;
t200=t14*t205;
t201=int_v_oo2zeta12*t207;
t213=t201+t200;
t214=t30*t121;
t215=t32*t53;
t216=t215+t214;
t214=t44*int_v_list006[0];
t215=t51*int_v_list005[0];
t217=t215+t214;
t214=t44*t217;
t215=t47+t214;
t214=t51*t121;
t121=t214+t215;
t214=t44*t121;
t121=t214+t216;
t214=t51*t122;
t215=t214+t121;
t121=t4*t215;
t214=t6*t205;
t216=t214+t121;
t121=t4*t216;
t214=t121+t213;
t121=t6*t206;
t217=t121+t214;
t121=t4*t217;
t214=t121+t208;
t121=t14*t207;
t208=int_v_oo2zeta12*t210;
t218=t208+t121;
t219=t4*t206;
t220=t219+t218;
t219=t6*t209;
t221=t219+t220;
int_v_list230[53]=t221;
t219=t6*t221;
t220=t219+t214;
int_v_list330[93]=t220;
t214=t13*t88;
t219=int_v_oo2zeta34*t90;
t222=t219+t214;
t214=t44*t158;
t219=t214+t222;
t214=t51*t151;
t222=t214+t219;
t214=t4*t222;
t219=t13*t90;
t223=int_v_oo2zeta34*t154;
t224=t223+t219;
t219=t44*t151;
t223=t219+t224;
t219=t51*t153;
t224=t219+t223;
t219=t6*t224;
t223=t219+t214;
t214=t29*t223;
t219=t4*t224;
t225=t13*t154;
t226=t70*int_v_list001[0];
t227=t86*int_v_list000[0];
t228=t227+t226;
t226=int_v_oo2zeta34*t228;
t227=t226+t225;
t225=t44*t153;
t226=t225+t227;
t225=t44*t154;
t227=t51*t228;
t229=t227+t225;
t225=t51*t229;
t227=t225+t226;
t225=t6*t227;
t226=t225+t219;
int_v_list130[22]=t226;
t219=t8*t226;
t225=t219+t214;
t214=t14*t222;
t219=int_v_oo2zeta12*t224;
t230=t219+t214;
t231=t13*t157;
t13=int_v_oo2zeta34*t88;
t232=t13+t231;
t13=t70*int_v_list006[0];
t231=t86*int_v_list005[0];
t233=t231+t13;
t13=t44*t233;
t231=t51*t157;
t234=t231+t13;
t13=t44*t234;
t231=t13+t232;
t13=t51*t158;
t232=t13+t231;
t13=t4*t232;
t231=t6*t222;
t234=t231+t13;
t13=t4*t234;
t231=t13+t230;
t13=t6*t223;
t230=t13+t231;
t13=t4*t230;
t231=t13+t225;
t13=t14*t224;
t225=int_v_oo2zeta12*t227;
t235=t225+t13;
t236=t4*t223;
t237=t236+t235;
t235=t6*t226;
t236=t235+t237;
int_v_list230[52]=t236;
t235=t6*t236;
t237=t235+t231;
int_v_list330[92]=t237;
t231=t44*t185;
t235=t51*t48;
t238=t235+t231;
t231=t4*t238;
t235=t44*t48;
t239=t51*t170;
t240=t239+t235;
t235=t6*t240;
t239=t235+t231;
t231=t29*t239;
t235=t4*t240;
t241=t44*t170;
t242=t70*t154;
t243=t39+t242;
t39=t86*t228;
t242=t39+t243;
t39=t51*t242;
t243=t39+t241;
t39=t6*t243;
t241=t39+t235;
int_v_list130[21]=t241;
t39=t8*t241;
t235=t39+t231;
t39=t14*t238;
t231=int_v_oo2zeta12*t240;
t244=t231+t39;
t245=t70*t233;
t233=t47+t245;
t47=t86*t157;
t245=t47+t233;
t47=t44*t245;
t233=t51*t185;
t246=t233+t47;
t47=t4*t246;
t233=t6*t238;
t247=t233+t47;
t47=t4*t247;
t233=t47+t244;
t47=t6*t239;
t244=t47+t233;
t47=t4*t244;
t233=t47+t235;
t47=t44*t188;
t235=t14*t170;
t248=int_v_oo2zeta12*t242;
t249=t248+t235;
t250=t4*t189;
t251=t250+t249;
t250=t4*t170;
t252=t6*t242;
t253=t252+t250;
int_v_list120[12]=t253;
t250=t6*t253;
t252=t250+t251;
int_v_list220[30]=t252;
t250=t51*t252;
t251=t250+t47;
int_v_list230[51]=t251;
t47=t6*t251;
t250=t47+t233;
int_v_list330[91]=t250;
t47=t30*t88;
t233=t32*t90;
t254=t233+t47;
t47=t70*t185;
t233=t47+t254;
t47=t86*t48;
t254=t47+t233;
t47=t4*t254;
t233=t30*t90;
t255=t32*t154;
t256=t255+t233;
t233=t70*t48;
t255=t233+t256;
t233=t86*t170;
t256=t233+t255;
t233=t6*t256;
t255=t233+t47;
t47=t29*t255;
t233=t4*t256;
t257=t30*t154;
t258=t32*t228;
t259=t258+t257;
t257=t70*t170;
t258=t257+t259;
t257=t86*t242;
t259=t257+t258;
t257=t6*t259;
t258=t257+t233;
int_v_list130[20]=t258;
t233=t8*t258;
t257=t233+t47;
t47=t14*t254;
t233=int_v_oo2zeta12*t256;
t260=t233+t47;
t261=t30*t157;
t30=t32*t88;
t32=t30+t261;
t30=t70*t245;
t157=t30+t32;
t30=t86*t185;
t32=t30+t157;
t30=t4*t32;
t157=t6*t254;
t261=t157+t30;
t30=t4*t261;
t157=t30+t260;
t30=t6*t255;
t262=t30+t157;
t30=t4*t262;
t157=t30+t257;
t30=t14*t256;
t257=int_v_oo2zeta12*t259;
t263=t257+t30;
t264=t4*t255;
t265=t264+t263;
t264=t6*t258;
t266=t264+t265;
int_v_list230[50]=t266;
t264=t6*t266;
t265=t264+t157;
int_v_list330[90]=t265;
t157=int_v_W2-int_v_p122;
t264=t157*t43;
t267=int_v_p122-int_v_r12;
t268=t267*t46;
t269=t268+t264;
int_v_list330[89]=t269;
t264=t1*t28;
t268=t157*t78;
t270=t268+t264;
t268=t267*t85;
t271=t268+t270;
int_v_list330[88]=t271;
t268=t157*t110;
t270=t267*t114;
t272=t270+t268;
int_v_list330[87]=t272;
t268=t157*t142;
t270=t59+t268;
t59=t267*t149;
t268=t59+t270;
int_v_list330[86]=t268;
t59=t1*t96;
t270=t157*t169;
t273=t270+t59;
t59=t267*t180;
t270=t59+t273;
int_v_list330[85]=t270;
t59=t157*t198;
t273=t267*t203;
t274=t273+t59;
int_v_list330[84]=t274;
t59=t24*t124;
t273=t157*t217;
t275=t273+t59;
t59=t267*t221;
t273=t59+t275;
int_v_list330[83]=t273;
t59=t9*t155;
t275=t157*t230;
t276=t275+t59;
t275=t267*t236;
t277=t275+t276;
int_v_list330[82]=t277;
t275=t157*t244;
t276=t25+t275;
t25=t267*t251;
t275=t25+t276;
int_v_list330[81]=t275;
t25=t157*t262;
t276=t267*t266;
t278=t276+t25;
int_v_list330[80]=t278;
t25=int_v_W1-int_v_p121;
t276=t43*t25;
t43=int_v_p121-int_v_r11;
t279=t43*t46;
t46=t279+t276;
int_v_list330[79]=t46;
t276=t25*t78;
t78=t43*t85;
t85=t78+t276;
int_v_list330[78]=t85;
t78=t25*t110;
t110=t264+t78;
t78=t43*t114;
t114=t78+t110;
int_v_list330[77]=t114;
t78=t25*t142;
t110=t43*t149;
t142=t110+t78;
int_v_list330[76]=t142;
t78=t25*t169;
t110=t1*t65;
t149=t110+t78;
t78=t43*t180;
t110=t78+t149;
int_v_list330[75]=t110;
t78=t25*t198;
t149=t94+t78;
t78=t43*t203;
t94=t78+t149;
int_v_list330[74]=t94;
t78=t25*t217;
t149=t43*t221;
t169=t149+t78;
int_v_list330[73]=t169;
t78=t25*t230;
t149=t119+t78;
t78=t43*t236;
t119=t78+t149;
int_v_list330[72]=t119;
t78=t25*t244;
t149=t59+t78;
t59=t43*t251;
t78=t59+t149;
int_v_list330[71]=t78;
t59=t24*t188;
t149=t25*t262;
t180=t149+t59;
t59=t43*t266;
t149=t59+t180;
int_v_list330[70]=t149;
t59=t14*t31;
t180=int_v_oo2zeta12*t18;
t198=t180+t59;
t59=t157*t42;
t180=t267*t31;
t203=t180+t59;
t59=t157*t203;
t180=t59+t198;
t59=t157*t31;
t203=t267*t18;
t217=t203+t59;
int_v_list230[49]=t217;
t59=t267*t217;
t203=t59+t180;
int_v_list330[69]=t203;
t59=t157*t23;
t180=t267*t19;
t217=t180+t59;
t59=t1*t217;
t180=t14*t69;
t221=t180+t59;
t59=int_v_oo2zeta12*t72;
t230=t59+t221;
t221=t1*t23;
t236=t157*t81;
t244=t236+t221;
t236=t267*t69;
t251=t236+t244;
t236=t157*t251;
t244=t236+t230;
t230=t1*t19;
t236=t157*t69;
t251=t236+t230;
t236=t267*t72;
t262=t236+t251;
int_v_list230[48]=t262;
t236=t267*t262;
t251=t236+t244;
int_v_list330[68]=t251;
t236=t14*t102;
t244=int_v_oo2zeta12*t104;
t262=t244+t236;
t264=t157*t113;
t266=t267*t102;
t276=t266+t264;
t264=t157*t276;
t266=t264+t262;
t262=t157*t102;
t264=t267*t104;
t276=t264+t262;
int_v_list230[47]=t276;
t262=t267*t276;
t264=t262+t266;
int_v_list330[67]=t264;
t262=t1*t11;
t266=t157*t64;
t276=t266+t262;
t266=t267*t66;
t279=t266+t276;
t266=t9*t279;
t276=t14*t130;
t280=t276+t266;
t266=int_v_oo2zeta12*t135;
t281=t266+t280;
t280=t157*t146;
t282=t62+t280;
t62=t267*t130;
t280=t62+t282;
t62=t157*t280;
t280=t62+t281;
t62=t157*t130;
t281=t9*t66;
t282=t281+t62;
t62=t267*t135;
t281=t62+t282;
int_v_list230[46]=t281;
t62=t267*t281;
t281=t62+t280;
int_v_list330[66]=t281;
t62=t157*t99;
t280=t267*t100;
t282=t280+t62;
t62=t1*t282;
t280=t14*t162;
t283=t280+t62;
t62=int_v_oo2zeta12*t164;
t284=t62+t283;
t283=t1*t99;
t285=t157*t167;
t286=t285+t283;
t283=t267*t162;
t285=t283+t286;
t283=t157*t285;
t285=t283+t284;
t283=t1*t100;
t284=t157*t162;
t286=t284+t283;
t283=t267*t164;
t164=t283+t286;
int_v_list230[45]=t164;
t283=t267*t164;
t164=t283+t285;
int_v_list330[65]=t164;
t283=t14*t186;
t284=int_v_oo2zeta12*t194;
t285=t284+t283;
t286=t157*t196;
t287=t267*t186;
t288=t287+t286;
t286=t157*t288;
t287=t286+t285;
t285=t157*t186;
t286=t267*t194;
t288=t286+t285;
int_v_list230[44]=t288;
t285=t267*t288;
t286=t285+t287;
int_v_list330[64]=t286;
t285=t9*t54;
t287=t157*t123;
t288=t287+t285;
t285=t267*t125;
t287=t285+t288;
t285=t24*t287;
t288=t14*t206;
t289=t288+t285;
t285=int_v_oo2zeta12*t209;
t290=t285+t289;
t289=t24*t123;
t291=t157*t216;
t292=t291+t289;
t289=t267*t206;
t291=t289+t292;
t289=t157*t291;
t291=t289+t290;
t289=t24*t125;
t290=t157*t206;
t292=t290+t289;
t289=t267*t209;
t290=t289+t292;
int_v_list230[43]=t290;
t289=t267*t290;
t290=t289+t291;
int_v_list330[63]=t290;
t289=t157*t159;
t291=t79+t289;
t79=t267*t160;
t289=t79+t291;
t79=t9*t289;
t291=t14*t223;
t292=t291+t79;
t79=int_v_oo2zeta12*t226;
t293=t79+t292;
t292=t9*t159;
t294=t157*t234;
t295=t294+t292;
t294=t267*t223;
t296=t294+t295;
t294=t157*t296;
t295=t294+t293;
t293=t9*t160;
t294=t157*t223;
t296=t294+t293;
t293=t267*t226;
t294=t293+t296;
int_v_list230[42]=t294;
t293=t267*t294;
t294=t293+t295;
int_v_list330[62]=t294;
t293=t157*t187;
t295=t267*t189;
t296=t295+t293;
t293=t1*t296;
t295=t14*t239;
t297=t295+t293;
t293=int_v_oo2zeta12*t241;
t298=t293+t297;
t297=t157*t247;
t299=t136+t297;
t136=t267*t239;
t297=t136+t299;
t136=t157*t297;
t297=t136+t298;
t136=t157*t239;
t298=t144+t136;
t136=t267*t241;
t144=t136+t298;
int_v_list230[41]=t144;
t136=t267*t144;
t144=t136+t297;
int_v_list330[61]=t144;
t136=t14*t255;
t241=int_v_oo2zeta12*t258;
t297=t241+t136;
t298=t157*t261;
t299=t267*t255;
t300=t299+t298;
t298=t157*t300;
t299=t298+t297;
t297=t157*t255;
t298=t267*t258;
t300=t298+t297;
int_v_list230[40]=t300;
t297=t267*t300;
t298=t297+t299;
int_v_list330[60]=t298;
t297=t25*t42;
t42=t43*t31;
t299=t42+t297;
t42=t157*t299;
t297=t25*t31;
t31=t43*t18;
t18=t31+t297;
int_v_list230[39]=t18;
t31=t267*t18;
t297=t31+t42;
int_v_list330[59]=t297;
t31=t25*t23;
t23=t43*t19;
t42=t23+t31;
t23=t1*t42;
t31=t25*t81;
t81=t43*t69;
t300=t81+t31;
t31=t157*t300;
t81=t31+t23;
t31=t25*t69;
t69=t43*t72;
t72=t69+t31;
int_v_list230[38]=t72;
t31=t267*t72;
t69=t31+t81;
int_v_list330[58]=t69;
t31=t25*t113;
t81=t221+t31;
t31=t43*t102;
t113=t31+t81;
t31=t157*t113;
t81=t25*t102;
t102=t230+t81;
t81=t43*t104;
t104=t81+t102;
int_v_list230[37]=t104;
t81=t267*t104;
t102=t81+t31;
int_v_list330[57]=t102;
t31=t25*t64;
t81=t43*t66;
t221=t81+t31;
t31=t9*t221;
t81=t25*t146;
t146=t43*t130;
t230=t146+t81;
t81=t157*t230;
t146=t81+t31;
t31=t25*t130;
t81=t43*t135;
t130=t81+t31;
int_v_list230[36]=t130;
t31=t267*t130;
t81=t31+t146;
int_v_list330[56]=t81;
t31=t25*t99;
t99=t262+t31;
t31=t43*t100;
t135=t31+t99;
t31=t1*t135;
t99=t25*t167;
t146=t1*t64;
t64=t146+t99;
t99=t43*t162;
t146=t99+t64;
t64=t157*t146;
t99=t64+t31;
t31=t44*t135;
t64=t25*t100;
t162=t1*t67;
t167=t162+t64;
t64=t43*t165;
t262=t64+t167;
int_v_list220[21]=t262;
t64=t51*t262;
t167=t64+t31;
int_v_list230[35]=t167;
t31=t267*t167;
t64=t31+t99;
int_v_list330[55]=t64;
t31=t25*t196;
t99=t97+t31;
t31=t43*t186;
t97=t31+t99;
t31=t157*t97;
t99=t25*t186;
t186=t9*t100;
t196=t186+t99;
t99=t43*t194;
t186=t99+t196;
int_v_list230[34]=t186;
t99=t267*t186;
t194=t99+t31;
int_v_list330[54]=t194;
t31=t25*t123;
t99=t43*t125;
t123=t99+t31;
t31=t24*t123;
t99=t25*t216;
t196=t43*t206;
t216=t196+t99;
t99=t157*t216;
t196=t99+t31;
t31=t25*t206;
t99=t43*t209;
t206=t99+t31;
int_v_list230[33]=t206;
t31=t267*t206;
t99=t31+t196;
int_v_list330[53]=t99;
t31=t25*t159;
t159=t45+t31;
t31=t43*t160;
t45=t31+t159;
t31=t9*t45;
t159=t25*t234;
t196=t127+t159;
t127=t43*t223;
t159=t127+t196;
t127=t157*t159;
t196=t127+t31;
t127=t25*t223;
t209=t134+t127;
t127=t43*t226;
t134=t127+t209;
int_v_list230[32]=t134;
t127=t267*t134;
t209=t127+t196;
int_v_list330[52]=t209;
t127=t9*t89;
t196=t25*t187;
t223=t196+t127;
t127=t43*t189;
t196=t127+t223;
t127=t1*t196;
t223=t25*t247;
t226=t292+t223;
t223=t43*t239;
t234=t223+t226;
t223=t157*t234;
t226=t223+t127;
t127=t44*t196;
t223=t4*t90;
t239=t6*t154;
t247=t239+t223;
t223=t9*t247;
t239=t25*t189;
t292=t239+t223;
t223=t43*t253;
t239=t223+t292;
int_v_list220[18]=t239;
t223=t51*t239;
t292=t223+t127;
int_v_list230[31]=t292;
t127=t267*t292;
t223=t127+t226;
int_v_list330[51]=t223;
t127=t24*t187;
t187=t25*t261;
t226=t187+t127;
t127=t43*t255;
t187=t127+t226;
t127=t157*t187;
t226=t24*t189;
t261=t25*t255;
t255=t261+t226;
t226=t43*t258;
t258=t226+t255;
int_v_list230[30]=t258;
t226=t267*t258;
t255=t226+t127;
int_v_list330[50]=t255;
t127=t25*t299;
t226=t198+t127;
t127=t43*t18;
t18=t127+t226;
int_v_list330[49]=t18;
t127=t59+t180;
t59=t25*t300;
t180=t59+t127;
t59=t43*t72;
t72=t59+t180;
int_v_list330[48]=t72;
t59=t236+t23;
t23=t244+t59;
t59=t25*t113;
t113=t59+t23;
t23=t43*t104;
t59=t23+t113;
int_v_list330[47]=t59;
t23=t266+t276;
t104=t25*t230;
t113=t104+t23;
t23=t43*t130;
t104=t23+t113;
int_v_list330[46]=t104;
t23=t1*t221;
t113=t280+t23;
t23=t62+t113;
t62=t25*t146;
t113=t62+t23;
t23=t43*t167;
t62=t23+t113;
int_v_list330[45]=t62;
t23=t9*t135;
t113=t283+t23;
t23=t284+t113;
t113=t25*t97;
t97=t113+t23;
t23=t43*t186;
t113=t23+t97;
int_v_list330[44]=t113;
t23=t285+t288;
t97=t25*t216;
t127=t97+t23;
t23=t43*t206;
t97=t23+t127;
int_v_list330[43]=t97;
t23=t1*t123;
t127=t291+t23;
t23=t79+t127;
t79=t25*t159;
t127=t79+t23;
t23=t43*t134;
t79=t23+t127;
int_v_list330[42]=t79;
t23=t295+t31;
t31=t293+t23;
t23=t25*t234;
t127=t23+t31;
t23=t43*t292;
t31=t23+t127;
int_v_list330[41]=t31;
t23=t24*t196;
t127=t136+t23;
t23=t241+t127;
t127=t25*t187;
t130=t127+t23;
t23=t43*t258;
t127=t23+t130;
int_v_list330[40]=t127;
t23=t157*t34;
t130=t267*t35;
t134=t130+t23;
t23=t29*t134;
t130=t157*t35;
t136=t267*t37;
t146=t136+t130;
int_v_list130[19]=t146;
t130=t8*t146;
t136=t130+t23;
t23=t33+t36;
t33=t157*t5;
t36=t267*t34;
t130=t36+t33;
t33=t157*t130;
t36=t33+t23;
t33=t267*t134;
t130=t33+t36;
t33=t157*t130;
t36=t33+t136;
t33=t3+t41;
t3=t157*t134;
t41=t3+t33;
t3=t267*t146;
t130=t3+t41;
int_v_list230[29]=t130;
t3=t267*t130;
t41=t3+t36;
int_v_list330[39]=t41;
t3=t12+t15;
t12=t157*t27;
t15=t267*t17;
t36=t15+t12;
t12=t157*t36;
t15=t12+t3;
t12=t157*t17;
t130=t267*t21;
t134=t130+t12;
t12=t267*t134;
t130=t12+t15;
t12=t24*t130;
t15=t29*t36;
t136=t8*t134;
t146=t136+t15;
t15=t14*t27;
t136=int_v_oo2zeta12*t17;
t159=t136+t15;
t15=t157*t49;
t49=t267*t27;
t136=t49+t15;
t15=t157*t136;
t49=t15+t159;
t15=t267*t36;
t36=t15+t49;
t15=t157*t36;
t36=t15+t146;
t15=t267*t130;
t49=t15+t36;
t15=t44*t49;
t36=t15+t12;
t12=t29*t134;
t15=t157*t21;
t136=t267*t40;
t146=t136+t15;
int_v_list120[11]=t146;
t15=t8*t146;
t136=t15+t12;
t12=t157*t130;
t15=t12+t136;
t12=t76+t82;
t76=t157*t134;
t82=t76+t12;
t76=t267*t146;
t136=t76+t82;
int_v_list220[17]=t136;
t76=t267*t136;
t82=t76+t15;
double**restrictxx int_v_list32=int_v_list3[2];
double*restrictxx int_v_list320=int_v_list32[0];
int_v_list320[23]=t82;
t15=t51*t82;
t76=t15+t36;
int_v_list330[38]=t76;
t15=t70*t49;
t36=t86*t82;
t49=t36+t15;
int_v_list330[37]=t49;
t15=t157*t7;
t36=t267*t10;
t82=t36+t15;
t15=t1*t82;
t36=t52+t15;
t15=t58+t36;
t36=t157*t63;
t146=t1*t7;
t159=t146+t36;
t36=t267*t57;
t167=t36+t159;
t36=t157*t167;
t159=t36+t15;
t15=t157*t57;
t36=t1*t10;
t180=t36+t15;
t15=t267*t60;
t186=t15+t180;
t15=t267*t186;
t180=t15+t159;
t15=t9*t180;
t159=t157*t129;
t187=t9*t57;
t198=t187+t159;
t159=t267*t132;
t187=t159+t198;
t159=t29*t187;
t198=t159+t15;
t15=t157*t132;
t159=t9*t60;
t206=t159+t15;
t15=t267*t137;
t159=t15+t206;
int_v_list130[16]=t159;
t15=t8*t159;
t206=t15+t198;
t15=t9*t167;
t167=t133+t15;
t15=t140+t167;
t167=t157*t145;
t198=t73+t167;
t73=t267*t129;
t167=t73+t198;
t73=t157*t167;
t167=t73+t15;
t15=t267*t187;
t73=t15+t167;
t15=t157*t73;
t73=t15+t206;
t15=t9*t186;
t167=t141+t15;
t15=t148+t167;
t167=t157*t187;
t187=t167+t15;
t15=t267*t159;
t159=t15+t187;
int_v_list230[26]=t159;
t15=t267*t159;
t159=t15+t73;
int_v_list330[36]=t159;
t15=t93+t87;
t73=t157*t98;
t167=t267*t92;
t187=t167+t73;
t73=t157*t187;
t167=t73+t15;
t15=t157*t92;
t73=t267*t95;
t198=t73+t15;
t15=t267*t198;
t73=t15+t167;
t15=t24*t73;
t167=t29*t187;
t206=t8*t198;
t216=t206+t167;
t167=t14*t98;
t206=int_v_oo2zeta12*t92;
t226=t206+t167;
t167=t157*t26;
t26=t267*t98;
t206=t26+t167;
t26=t157*t206;
t167=t26+t226;
t26=t267*t187;
t187=t26+t167;
t26=t157*t187;
t167=t26+t216;
t26=t267*t73;
t187=t26+t167;
t26=t44*t187;
t167=t26+t15;
t15=t29*t198;
t26=t157*t95;
t187=t267*t195;
t206=t187+t26;
int_v_list120[9]=t206;
t26=t8*t206;
t187=t26+t15;
t15=t157*t73;
t26=t15+t187;
t15=t175+t172;
t172=t157*t82;
t82=t172+t15;
t172=t157*t10;
t175=t267*t22;
t187=t175+t172;
t172=t267*t187;
t175=t172+t82;
t82=t70*t175;
t172=t181+t178;
t178=t157*t187;
t181=t178+t172;
t178=t157*t22;
t216=t267*t38;
t226=t216+t178;
int_v_list110[5]=t226;
t178=t267*t226;
t216=t178+t181;
int_v_list210[8]=t216;
t178=t86*t216;
t181=t178+t82;
int_v_list220[15]=t181;
t82=t267*t181;
t178=t82+t26;
int_v_list320[21]=t178;
t26=t51*t178;
t82=t26+t167;
int_v_list330[35]=t82;
t26=t157*t190;
t167=t267*t131;
t178=t167+t26;
t26=t29*t178;
t167=t157*t131;
t230=t267*t192;
t234=t230+t167;
int_v_list130[14]=t234;
t167=t8*t234;
t230=t167+t26;
t26=t197+t191;
t167=t157*t199;
t236=t267*t190;
t241=t236+t167;
t167=t157*t241;
t236=t167+t26;
t26=t267*t178;
t167=t26+t236;
t26=t157*t167;
t167=t26+t230;
t26=t202+t193;
t230=t157*t178;
t178=t230+t26;
t26=t267*t234;
t230=t26+t178;
int_v_list230[24]=t230;
t26=t267*t230;
t178=t26+t167;
int_v_list330[34]=t178;
t26=t157*t53;
t167=t2+t26;
t26=t267*t55;
t230=t26+t167;
t26=t9*t230;
t167=t103+t26;
t26=t111+t167;
t103=t9*t53;
t111=t157*t122;
t167=t111+t103;
t103=t267*t115;
t111=t103+t167;
t103=t157*t111;
t167=t103+t26;
t26=t9*t55;
t103=t157*t115;
t234=t103+t26;
t26=t267*t117;
t103=t26+t234;
t26=t267*t103;
t234=t26+t167;
t26=t24*t234;
t167=t24*t115;
t236=t157*t205;
t241=t236+t167;
t167=t267*t207;
t236=t167+t241;
t167=t29*t236;
t241=t167+t26;
t26=t24*t117;
t167=t157*t207;
t244=t167+t26;
t26=t267*t210;
t167=t26+t244;
int_v_list130[13]=t167;
t26=t8*t167;
t244=t26+t241;
t26=t24*t111;
t111=t200+t26;
t26=t201+t111;
t111=t24*t122;
t200=t157*t215;
t201=t200+t111;
t111=t267*t205;
t200=t111+t201;
t111=t157*t200;
t200=t111+t26;
t26=t267*t236;
t111=t26+t200;
t26=t157*t111;
t111=t26+t244;
t26=t24*t103;
t200=t121+t26;
t26=t208+t200;
t121=t157*t236;
t200=t121+t26;
t26=t267*t167;
t121=t26+t200;
int_v_list230[23]=t121;
t26=t267*t121;
t121=t26+t111;
int_v_list330[33]=t121;
t26=t157*t88;
t111=t267*t90;
t167=t111+t26;
t26=t1*t167;
t111=t143+t26;
t26=t147+t111;
t111=t157*t158;
t200=t91+t111;
t91=t267*t151;
t111=t91+t200;
t91=t157*t111;
t200=t91+t26;
t26=t157*t151;
t91=t1*t90;
t201=t91+t26;
t26=t267*t153;
t91=t26+t201;
t26=t267*t91;
t201=t26+t200;
t26=t9*t201;
t200=t9*t151;
t208=t157*t222;
t236=t208+t200;
t200=t267*t224;
t208=t200+t236;
t200=t29*t208;
t236=t200+t26;
t26=t9*t153;
t200=t157*t224;
t241=t200+t26;
t26=t267*t227;
t200=t26+t241;
int_v_list130[12]=t200;
t26=t8*t200;
t241=t26+t236;
t26=t9*t111;
t111=t214+t26;
t26=t219+t111;
t111=t9*t158;
t236=t157*t232;
t244=t236+t111;
t236=t267*t222;
t258=t236+t244;
t236=t157*t258;
t244=t236+t26;
t26=t267*t208;
t236=t26+t244;
t26=t157*t236;
t236=t26+t241;
t26=t9*t91;
t241=t13+t26;
t26=t225+t241;
t241=t157*t208;
t208=t241+t26;
t26=t267*t200;
t200=t26+t208;
int_v_list230[22]=t200;
t26=t267*t200;
t200=t26+t236;
int_v_list330[32]=t200;
t26=t157*t185;
t208=t267*t48;
t236=t208+t26;
t26=t157*t236;
t208=t184+t26;
t26=t157*t48;
t184=t267*t170;
t241=t184+t26;
t26=t267*t241;
t184=t26+t208;
t26=t24*t184;
t208=t29*t236;
t244=t8*t241;
t258=t244+t208;
t208=t157*t245;
t244=t267*t185;
t245=t244+t208;
t208=t157*t245;
t244=t14*t185;
t245=int_v_oo2zeta12*t48;
t261=t245+t244;
t244=t261+t208;
t208=t267*t236;
t236=t208+t244;
t208=t157*t236;
t236=t208+t258;
t208=t267*t184;
t244=t208+t236;
t208=t44*t244;
t236=t208+t26;
t26=t29*t241;
t208=t157*t170;
t244=t267*t242;
t245=t244+t208;
int_v_list120[6]=t245;
t208=t8*t245;
t244=t208+t26;
t26=t157*t184;
t208=t26+t244;
t26=t157*t241;
t244=t249+t26;
t26=t267*t245;
t245=t26+t244;
int_v_list220[12]=t245;
t26=t267*t245;
t244=t26+t208;
int_v_list320[18]=t244;
t26=t51*t244;
t208=t26+t236;
int_v_list330[31]=t208;
t26=t157*t254;
t236=t267*t256;
t244=t236+t26;
t26=t29*t244;
t236=t157*t256;
t249=t267*t259;
t258=t249+t236;
int_v_list130[10]=t258;
t236=t8*t258;
t249=t236+t26;
t26=t157*t32;
t236=t267*t254;
t261=t236+t26;
t26=t157*t261;
t236=t260+t26;
t26=t267*t244;
t260=t26+t236;
t26=t157*t260;
t236=t26+t249;
t26=t157*t244;
t244=t263+t26;
t26=t267*t258;
t249=t26+t244;
int_v_list230[20]=t249;
t26=t267*t249;
t244=t26+t236;
int_v_list330[30]=t244;
t26=t25*t34;
t236=t43*t35;
t249=t236+t26;
t26=t14*t249;
t236=t25*t35;
t35=t43*t37;
t37=t35+t236;
int_v_list130[9]=t37;
t35=int_v_oo2zeta12*t37;
t236=t35+t26;
t26=t25*t5;
t5=t43*t34;
t34=t5+t26;
t5=t157*t34;
t26=t267*t249;
t35=t26+t5;
t5=t157*t35;
t26=t5+t236;
t5=t157*t249;
t35=t267*t37;
t236=t35+t5;
int_v_list230[19]=t236;
t5=t267*t236;
t35=t5+t26;
int_v_list330[29]=t35;
t5=t25*t74;
t26=t43*t77;
t236=t26+t5;
t5=t14*t236;
t26=t25*t27;
t258=t43*t17;
t260=t258+t26;
t26=t157*t260;
t258=t25*t17;
t261=t43*t21;
t263=t261+t258;
t258=t267*t263;
t261=t258+t26;
t26=t1*t261;
t258=t26+t5;
t5=t25*t77;
t26=t44*t21;
t266=t51*t40;
t276=t266+t26;
t26=t43*t276;
t266=t26+t5;
int_v_list130[8]=t266;
t5=int_v_oo2zeta12*t266;
t26=t5+t258;
t5=t25*t80;
t80=t43*t74;
t74=t80+t5;
t5=t157*t74;
t80=t1*t260;
t258=t80+t5;
t5=t267*t236;
t280=t5+t258;
t5=t157*t280;
t258=t5+t26;
t5=t157*t236;
t26=t1*t263;
t280=t26+t5;
t5=t267*t266;
t26=t5+t280;
int_v_list230[18]=t26;
t5=t267*t26;
t26=t5+t258;
int_v_list330[28]=t26;
t5=t25*t106;
t258=t1*t17;
t17=t258+t5;
t5=t43*t109;
t258=t5+t17;
t5=t14*t258;
t17=t25*t109;
t280=t1*t21;
t283=t280+t17;
t17=t70*t21;
t284=t86*t40;
t285=t284+t17;
t17=t43*t285;
t284=t17+t283;
int_v_list130[7]=t284;
t17=int_v_oo2zeta12*t284;
t283=t17+t5;
t5=t25*t112;
t17=t1*t27;
t27=t17+t5;
t5=t43*t106;
t17=t5+t27;
t5=t157*t17;
t27=t267*t258;
t106=t27+t5;
t5=t157*t106;
t27=t5+t283;
t5=t157*t258;
t106=t267*t284;
t112=t106+t5;
int_v_list230[17]=t112;
t5=t267*t112;
t106=t5+t27;
int_v_list330[27]=t106;
t5=t25*t63;
t27=t43*t57;
t112=t27+t5;
t5=t157*t112;
t27=t25*t7;
t7=t43*t10;
t283=t7+t27;
t7=t1*t283;
t27=t7+t5;
t5=t25*t57;
t57=t43*t60;
t288=t57+t5;
t5=t267*t288;
t57=t5+t27;
t5=t9*t57;
t27=t25*t129;
t291=t43*t132;
t292=t291+t27;
t27=t14*t292;
t291=t27+t5;
t5=t25*t132;
t27=t43*t137;
t132=t27+t5;
int_v_list130[6]=t132;
t5=int_v_oo2zeta12*t132;
t27=t5+t291;
t5=t9*t112;
t137=t25*t145;
t145=t43*t129;
t129=t145+t137;
t137=t157*t129;
t145=t137+t5;
t5=t267*t292;
t137=t5+t145;
t5=t157*t137;
t137=t5+t27;
t5=t9*t288;
t27=t157*t292;
t145=t27+t5;
t5=t267*t132;
t27=t5+t145;
int_v_list230[16]=t27;
t5=t267*t27;
t27=t5+t137;
int_v_list330[26]=t27;
t5=t25*t98;
t98=t146+t5;
t5=t43*t92;
t137=t5+t98;
t5=t157*t137;
t98=t25*t92;
t145=t36+t98;
t36=t43*t95;
t98=t36+t145;
t36=t267*t98;
t145=t36+t5;
t5=t1*t145;
t36=t44*t137;
t146=t51*t98;
t291=t146+t36;
t36=t14*t291;
t146=t36+t5;
t5=t44*t98;
t36=t25*t95;
t293=t1*t22;
t295=t293+t36;
t36=t43*t195;
t195=t36+t295;
int_v_list120[3]=t195;
t36=t51*t195;
t295=t36+t5;
int_v_list130[5]=t295;
t5=int_v_oo2zeta12*t295;
t36=t5+t146;
t5=t1*t137;
t146=t25*t171;
t171=t1*t63;
t63=t171+t146;
t146=t43*t168;
t168=t146+t63;
t63=t157*t168;
t146=t63+t5;
t5=t267*t291;
t63=t5+t146;
t5=t157*t63;
t63=t5+t36;
t5=t1*t98;
t36=t157*t291;
t146=t36+t5;
t5=t267*t295;
t36=t5+t146;
int_v_list230[15]=t36;
t5=t267*t36;
t36=t5+t63;
int_v_list330[25]=t36;
t5=t25*t190;
t63=t9*t92;
t92=t63+t5;
t5=t43*t131;
t63=t5+t92;
t5=t14*t63;
t92=t25*t131;
t131=t9*t95;
t146=t131+t92;
t92=t43*t192;
t131=t92+t146;
int_v_list130[4]=t131;
t92=int_v_oo2zeta12*t131;
t146=t92+t5;
t5=t25*t199;
t92=t105+t5;
t5=t43*t190;
t105=t5+t92;
t5=t157*t105;
t92=t267*t63;
t171=t92+t5;
t5=t157*t171;
t92=t5+t146;
t5=t157*t63;
t146=t267*t131;
t171=t146+t5;
int_v_list230[14]=t171;
t5=t267*t171;
t146=t5+t92;
int_v_list330[24]=t146;
t5=t25*t53;
t53=t43*t55;
t92=t53+t5;
t5=t9*t92;
t53=t25*t122;
t122=t43*t115;
t171=t122+t53;
t53=t157*t171;
t122=t53+t5;
t5=t25*t115;
t53=t43*t117;
t115=t53+t5;
t5=t267*t115;
t53=t5+t122;
t5=t24*t53;
t122=t25*t205;
t190=t43*t207;
t192=t190+t122;
t122=t14*t192;
t190=t122+t5;
t5=t25*t207;
t122=t43*t210;
t199=t122+t5;
int_v_list130[3]=t199;
t5=int_v_oo2zeta12*t199;
t122=t5+t190;
t5=t24*t171;
t190=t25*t215;
t207=t43*t205;
t205=t207+t190;
t190=t157*t205;
t207=t190+t5;
t5=t267*t192;
t190=t5+t207;
t5=t157*t190;
t190=t5+t122;
t5=t24*t115;
t122=t157*t192;
t207=t122+t5;
t5=t267*t199;
t122=t5+t207;
int_v_list230[13]=t122;
t5=t267*t122;
t122=t5+t190;
int_v_list330[23]=t122;
t5=t25*t88;
t190=t2+t5;
t2=t43*t90;
t5=t2+t190;
t2=t1*t5;
t190=t25*t158;
t158=t56+t190;
t56=t43*t151;
t151=t56+t158;
t56=t157*t151;
t158=t56+t2;
t2=t44*t5;
t56=t25*t90;
t190=t61+t56;
t56=t43*t154;
t207=t56+t190;
t56=t51*t207;
t190=t56+t2;
t2=t267*t190;
t56=t2+t158;
t2=t9*t56;
t158=t25*t222;
t210=t120+t158;
t120=t43*t224;
t158=t120+t210;
t120=t14*t158;
t210=t120+t2;
t2=t25*t224;
t120=t126+t2;
t2=t43*t227;
t126=t2+t120;
int_v_list130[2]=t126;
t2=int_v_oo2zeta12*t126;
t120=t2+t210;
t2=t9*t151;
t210=t25*t232;
t215=t139+t210;
t139=t43*t222;
t210=t139+t215;
t139=t157*t210;
t215=t139+t2;
t139=t267*t158;
t222=t139+t215;
t139=t157*t222;
t215=t139+t120;
t120=t9*t190;
t139=t157*t158;
t222=t139+t120;
t120=t267*t126;
t139=t120+t222;
int_v_list230[12]=t139;
t120=t267*t139;
t139=t120+t215;
int_v_list330[22]=t139;
t120=t9*t88;
t88=t25*t185;
t215=t88+t120;
t88=t43*t48;
t120=t88+t215;
t88=t157*t120;
t215=t9*t90;
t222=t25*t48;
t224=t222+t215;
t215=t43*t170;
t222=t215+t224;
t215=t267*t222;
t224=t215+t88;
t88=t1*t224;
t215=t44*t120;
t227=t51*t222;
t232=t227+t215;
t215=t14*t232;
t227=t215+t88;
t88=t44*t222;
t215=t9*t154;
t299=t25*t170;
t300=t299+t215;
t215=t43*t242;
t242=t215+t300;
int_v_list120[0]=t242;
t215=t51*t242;
t299=t215+t88;
int_v_list130[1]=t299;
t88=int_v_oo2zeta12*t299;
t215=t88+t227;
t88=t1*t120;
t227=t25*t246;
t246=t111+t227;
t111=t43*t238;
t227=t111+t246;
t111=t157*t227;
t238=t111+t88;
t88=t267*t232;
t111=t88+t238;
t88=t157*t111;
t111=t88+t215;
t88=t1*t222;
t215=t157*t232;
t238=t215+t88;
t88=t267*t299;
t215=t88+t238;
int_v_list230[11]=t215;
t88=t267*t215;
t215=t88+t111;
int_v_list330[21]=t215;
t88=t24*t48;
t48=t25*t254;
t111=t48+t88;
t48=t43*t256;
t88=t48+t111;
t48=t14*t88;
t111=t24*t170;
t170=t25*t256;
t238=t170+t111;
t111=t43*t259;
t170=t111+t238;
int_v_list130[0]=t170;
t111=int_v_oo2zeta12*t170;
t238=t111+t48;
t48=t24*t185;
t111=t25*t32;
t32=t111+t48;
t48=t43*t254;
t111=t48+t32;
t32=t157*t111;
t48=t267*t88;
t185=t48+t32;
t32=t157*t185;
t48=t32+t238;
t32=t157*t88;
t185=t267*t170;
t238=t185+t32;
int_v_list230[10]=t238;
t32=t267*t238;
t185=t32+t48;
int_v_list330[20]=t185;
t32=t25*t34;
t34=t23+t32;
t23=t43*t249;
t32=t23+t34;
t23=t157*t32;
t34=t25*t249;
t48=t33+t34;
t33=t43*t37;
t34=t33+t48;
int_v_list230[9]=t34;
t33=t267*t34;
t48=t33+t23;
int_v_list330[19]=t48;
t23=t75+t68;
t33=t25*t74;
t68=t33+t23;
t23=t43*t236;
t33=t23+t68;
t23=t157*t33;
t68=t25*t260;
t74=t3+t68;
t3=t43*t263;
t68=t3+t74;
t3=t1*t68;
t74=t3+t23;
t23=t44*t68;
t75=t25*t263;
t238=t12+t75;
t12=t25*t21;
t21=t43*t40;
t40=t21+t12;
int_v_list120[5]=t40;
t12=t43*t40;
t21=t12+t238;
int_v_list220[5]=t21;
t12=t51*t21;
t75=t12+t23;
int_v_list230[8]=t75;
t12=t267*t75;
t23=t12+t74;
int_v_list330[18]=t23;
t12=t101+t80;
t74=t107+t12;
t12=t25*t17;
t17=t12+t74;
t12=t43*t258;
t74=t12+t17;
t12=t157*t74;
t17=t9*t263;
t80=t70*t68;
t101=t80+t17;
t17=t86*t21;
t80=t17+t101;
int_v_list230[7]=t80;
t17=t267*t80;
t101=t17+t12;
int_v_list330[17]=t101;
t12=t58+t52;
t17=t25*t112;
t52=t17+t12;
t12=t43*t288;
t17=t12+t52;
t12=t9*t17;
t52=t140+t133;
t58=t25*t129;
t107=t58+t52;
t52=t43*t292;
t58=t52+t107;
t52=t157*t58;
t107=t52+t12;
t12=t148+t141;
t52=t25*t292;
t129=t52+t12;
t12=t43*t132;
t52=t12+t129;
int_v_list230[6]=t52;
t12=t267*t52;
t129=t12+t107;
int_v_list330[16]=t129;
t12=t87+t7;
t7=t93+t12;
t12=t25*t137;
t87=t12+t7;
t7=t43*t98;
t12=t7+t87;
t7=t1*t12;
t87=t1*t112;
t93=t161+t87;
t87=t152+t93;
t93=t25*t168;
t107=t93+t87;
t87=t43*t291;
t93=t87+t107;
t87=t157*t93;
t107=t87+t7;
t7=t44*t12;
t87=t25*t10;
t10=t43*t22;
t112=t10+t87;
t10=t9*t112;
t87=t25*t283;
t133=t15+t87;
t15=t43*t112;
t87=t15+t133;
t15=t70*t87;
t133=t15+t10;
t10=t25*t112;
t15=t172+t10;
t10=t25*t22;
t22=t43*t38;
t38=t22+t10;
int_v_list110[2]=t38;
t10=t43*t38;
t22=t10+t15;
int_v_list210[2]=t22;
t10=t86*t22;
t15=t10+t133;
int_v_list220[3]=t15;
t10=t51*t15;
t133=t10+t7;
int_v_list230[5]=t133;
t7=t267*t133;
t10=t7+t107;
int_v_list330[15]=t10;
t7=t9*t137;
t107=t191+t7;
t7=t197+t107;
t107=t25*t105;
t105=t107+t7;
t7=t43*t63;
t107=t7+t105;
t7=t157*t107;
t105=t9*t98;
t137=t193+t105;
t105=t202+t137;
t137=t25*t63;
t140=t137+t105;
t105=t43*t131;
t137=t105+t140;
int_v_list230[4]=t137;
t105=t267*t137;
t140=t105+t7;
int_v_list330[14]=t140;
t7=t25*t171;
t105=t116+t7;
t7=t43*t115;
t116=t7+t105;
t7=t24*t116;
t105=t25*t205;
t141=t213+t105;
t105=t43*t192;
t148=t105+t141;
t105=t157*t148;
t141=t105+t7;
t7=t25*t192;
t105=t218+t7;
t7=t43*t199;
t152=t7+t105;
int_v_list230[3]=t152;
t7=t267*t152;
t105=t7+t141;
int_v_list330[13]=t105;
t7=t1*t92;
t141=t143+t7;
t7=t147+t141;
t141=t25*t151;
t143=t141+t7;
t7=t43*t190;
t141=t7+t143;
t7=t9*t141;
t143=t1*t171;
t147=t214+t143;
t143=t219+t147;
t147=t25*t210;
t151=t147+t143;
t143=t43*t158;
t147=t143+t151;
t143=t157*t147;
t151=t143+t7;
t143=t1*t115;
t161=t13+t143;
t13=t225+t161;
t143=t25*t158;
t161=t143+t13;
t13=t43*t126;
t143=t13+t161;
int_v_list230[2]=t143;
t13=t267*t143;
t161=t13+t151;
int_v_list330[12]=t161;
t13=t9*t5;
t151=t16+t13;
t13=t20+t151;
t16=t25*t120;
t20=t16+t13;
t13=t43*t222;
t16=t13+t20;
t13=t1*t16;
t20=t39+t2;
t2=t231+t20;
t20=t25*t227;
t39=t20+t2;
t2=t43*t232;
t20=t2+t39;
t2=t157*t20;
t39=t2+t13;
t2=t44*t16;
t13=t9*t207;
t151=t235+t13;
t13=t248+t151;
t151=t25*t222;
t168=t151+t13;
t13=t43*t242;
t151=t13+t168;
int_v_list220[0]=t151;
t13=t51*t151;
t168=t13+t2;
int_v_list230[1]=t168;
t2=t267*t168;
t13=t2+t39;
int_v_list330[11]=t13;
t2=t24*t120;
t39=t47+t2;
t2=t233+t39;
t39=t25*t111;
t47=t39+t2;
t2=t43*t88;
t39=t2+t47;
t2=t157*t39;
t47=t24*t222;
t111=t30+t47;
t30=t257+t111;
t47=t25*t88;
t111=t47+t30;
t30=t43*t170;
t47=t30+t111;
int_v_list230[0]=t47;
t30=t267*t47;
t111=t30+t2;
int_v_list330[10]=t111;
t2=t29*t249;
t30=t8*t37;
t37=t30+t2;
t2=t25*t32;
t30=t2+t37;
t2=t43*t34;
t32=t2+t30;
int_v_list330[9]=t32;
t2=t29*t236;
t30=t8*t266;
t34=t30+t2;
t2=t25*t33;
t30=t2+t34;
t2=t43*t75;
t33=t2+t30;
int_v_list330[8]=t33;
t2=t29*t258;
t30=t3+t2;
t2=t8*t284;
t3=t2+t30;
t2=t25*t74;
t30=t2+t3;
t2=t43*t80;
t3=t2+t30;
int_v_list330[7]=t3;
t2=t29*t292;
t30=t8*t132;
t34=t30+t2;
t2=t25*t58;
t30=t2+t34;
t2=t43*t52;
t34=t2+t30;
int_v_list330[6]=t34;
t2=t29*t291;
t30=t1*t17;
t37=t30+t2;
t2=t8*t295;
t30=t2+t37;
t2=t25*t93;
t37=t2+t30;
t2=t43*t133;
t30=t2+t37;
int_v_list330[5]=t30;
t2=t9*t12;
t37=t29*t63;
t52=t37+t2;
t2=t8*t131;
t37=t2+t52;
t2=t25*t107;
t52=t2+t37;
t2=t43*t137;
t37=t2+t52;
int_v_list330[4]=t37;
t2=t29*t192;
t52=t8*t199;
t58=t52+t2;
t2=t25*t148;
t52=t2+t58;
t2=t43*t152;
t58=t2+t52;
int_v_list330[3]=t58;
t2=t29*t158;
t52=t1*t116;
t63=t52+t2;
t2=t8*t126;
t52=t2+t63;
t2=t25*t147;
t63=t2+t52;
t2=t43*t143;
t52=t2+t63;
int_v_list330[2]=t52;
t2=t29*t232;
t63=t7+t2;
t2=t8*t299;
t7=t2+t63;
t2=t25*t20;
t20=t2+t7;
t2=t43*t168;
t7=t2+t20;
int_v_list330[1]=t7;
t2=t24*t16;
t20=t29*t88;
t24=t20+t2;
t2=t8*t170;
t20=t2+t24;
t2=t25*t39;
t24=t2+t20;
t2=t43*t47;
t20=t2+t24;
int_v_list330[0]=t20;
t2=t9*t176;
t24=t29*t19;
t39=t24+t2;
t2=t8*t71;
t24=t2+t39;
t2=t4*t28;
t39=t2+t24;
t2=t6*t84;
t24=t2+t39;
int_v_list320[59]=t24;
t2=t14*t55;
t39=int_v_oo2zeta12*t118;
t47=t39+t2;
t63=t4*t54;
t74=t63+t47;
t63=t4*t55;
t75=t6*t118;
t80=t75+t63;
t63=t6*t80;
t75=t63+t74;
t63=t1*t75;
t74=t29*t66;
t88=t74+t63;
t74=t44*t67;
t93=t51*t166;
t107=t93+t74;
int_v_list120[16]=t107;
t74=t8*t107;
t93=t74+t88;
t74=t4*t65;
t88=t74+t93;
t74=t44*t176;
t93=t51*t182;
t120=t93+t74;
int_v_list220[34]=t120;
t74=t6*t120;
t93=t74+t88;
int_v_list320[58]=t93;
t74=t14*t90;
t88=int_v_oo2zeta12*t154;
t126=t88+t74;
t131=t4*t89;
t132=t131+t126;
t131=t6*t247;
t133=t131+t132;
t131=t1*t133;
t132=t29*t100;
t137=t132+t131;
t132=t8*t165;
t143=t132+t137;
t132=t4*t96;
t137=t132+t143;
t132=t6*t183;
t143=t132+t137;
int_v_list320[57]=t143;
t132=t29*t125;
t137=t4*t117;
t147=t6*t212;
t148=t147+t137;
int_v_list120[14]=t148;
t137=t8*t148;
t147=t137+t132;
t132=t4*t124;
t137=t132+t147;
t132=t14*t117;
t147=int_v_oo2zeta12*t212;
t152=t147+t132;
t158=t4*t125;
t168=t158+t152;
t158=t6*t148;
t170=t158+t168;
int_v_list220[32]=t170;
t158=t6*t170;
t168=t158+t137;
int_v_list320[56]=t168;
t137=t29*t160;
t158=t4*t153;
t171=t6*t229;
t172=t171+t158;
int_v_list120[13]=t172;
t158=t8*t172;
t171=t158+t137;
t137=t4*t155;
t158=t137+t171;
t137=t44*t133;
t171=t14*t154;
t191=int_v_oo2zeta12*t228;
t192=t191+t171;
t193=t4*t247;
t197=t193+t192;
t193=t4*t154;
t199=t6*t228;
t202=t199+t193;
int_v_list110[6]=t202;
t193=t6*t202;
t199=t193+t197;
int_v_list210[15]=t199;
t193=t51*t199;
t197=t193+t137;
int_v_list220[31]=t197;
t137=t6*t197;
t193=t137+t158;
int_v_list320[55]=t193;
t137=t29*t189;
t158=t8*t253;
t205=t158+t137;
t137=t4*t188;
t158=t137+t205;
t137=t6*t252;
t205=t137+t158;
int_v_list320[54]=t205;
t137=t157*t28;
t158=t267*t84;
t210=t158+t137;
int_v_list320[53]=t210;
t137=t1*t176;
t158=t157*t65;
t213=t158+t137;
t158=t267*t120;
t214=t158+t213;
int_v_list320[52]=t214;
t158=t157*t96;
t213=t267*t183;
t218=t213+t158;
int_v_list320[51]=t218;
t158=t9*t75;
t213=t157*t124;
t219=t213+t158;
t158=t267*t170;
t213=t158+t219;
int_v_list320[50]=t213;
t158=t157*t155;
t219=t131+t158;
t131=t267*t197;
t158=t131+t219;
int_v_list320[49]=t158;
t131=t157*t188;
t219=t267*t252;
t225=t219+t131;
int_v_list320[48]=t225;
t131=t25*t28;
t28=t43*t84;
t84=t28+t131;
int_v_list320[47]=t84;
t28=t25*t65;
t65=t43*t120;
t120=t65+t28;
int_v_list320[46]=t120;
t28=t25*t96;
t65=t137+t28;
t28=t43*t183;
t96=t28+t65;
int_v_list320[45]=t96;
t28=t25*t124;
t65=t43*t170;
t124=t65+t28;
int_v_list320[44]=t124;
t28=t25*t155;
t65=t63+t28;
t28=t43*t197;
t63=t28+t65;
int_v_list320[43]=t63;
t28=t9*t133;
t65=t25*t188;
t131=t65+t28;
t28=t43*t252;
t65=t28+t131;
int_v_list320[42]=t65;
t28=t14*t19;
t131=int_v_oo2zeta12*t71;
t137=t131+t28;
t28=t157*t217;
t131=t28+t137;
t28=t157*t19;
t155=t267*t71;
t170=t155+t28;
int_v_list220[29]=t170;
t28=t267*t170;
t155=t28+t131;
int_v_list320[41]=t155;
t28=t157*t11;
t131=t267*t67;
t170=t131+t28;
t28=t1*t170;
t131=t14*t66;
t183=t131+t28;
t28=int_v_oo2zeta12*t107;
t188=t28+t183;
t183=t157*t279;
t197=t183+t188;
t183=t157*t66;
t188=t183+t162;
t162=t267*t107;
t183=t162+t188;
int_v_list220[28]=t183;
t162=t267*t183;
t183=t162+t197;
int_v_list320[40]=t183;
t162=t14*t100;
t188=int_v_oo2zeta12*t165;
t197=t188+t162;
t217=t157*t282;
t219=t217+t197;
t197=t157*t100;
t100=t267*t165;
t165=t100+t197;
int_v_list220[27]=t165;
t100=t267*t165;
t165=t100+t219;
int_v_list320[39]=t165;
t100=t157*t54;
t197=t156+t100;
t100=t267*t80;
t217=t100+t197;
t100=t9*t217;
t197=t14*t125;
t219=t197+t100;
t100=int_v_oo2zeta12*t148;
t227=t100+t219;
t219=t157*t287;
t231=t219+t227;
t219=t9*t80;
t227=t157*t125;
t232=t227+t219;
t219=t267*t148;
t227=t219+t232;
int_v_list220[26]=t227;
t219=t267*t227;
t227=t219+t231;
int_v_list320[38]=t227;
t219=t157*t89;
t231=t267*t247;
t232=t231+t219;
t219=t1*t232;
t231=t14*t160;
t233=t231+t219;
t219=int_v_oo2zeta12*t172;
t235=t219+t233;
t233=t157*t289;
t236=t233+t235;
t233=t157*t160;
t160=t1*t247;
t235=t160+t233;
t160=t267*t172;
t172=t160+t235;
int_v_list220[25]=t172;
t160=t267*t172;
t172=t160+t236;
int_v_list320[37]=t172;
t160=t14*t189;
t233=int_v_oo2zeta12*t253;
t235=t233+t160;
t236=t157*t296;
t238=t236+t235;
t235=t157*t189;
t189=t267*t253;
t236=t189+t235;
int_v_list220[24]=t236;
t189=t267*t236;
t235=t189+t238;
int_v_list320[36]=t235;
t189=t157*t42;
t236=t25*t19;
t19=t43*t71;
t71=t19+t236;
int_v_list220[23]=t71;
t19=t267*t71;
t236=t19+t189;
int_v_list320[35]=t236;
t19=t25*t11;
t11=t43*t67;
t189=t11+t19;
t11=t1*t189;
t19=t157*t221;
t238=t19+t11;
t19=t25*t66;
t66=t43*t107;
t107=t66+t19;
int_v_list220[22]=t107;
t19=t267*t107;
t66=t19+t238;
int_v_list320[34]=t66;
t19=t157*t135;
t238=t267*t262;
t246=t238+t19;
int_v_list320[33]=t246;
t19=t25*t54;
t54=t43*t80;
t238=t54+t19;
t19=t9*t238;
t54=t157*t123;
t248=t54+t19;
t19=t25*t125;
t54=t43*t148;
t125=t54+t19;
int_v_list220[20]=t125;
t19=t267*t125;
t54=t19+t248;
int_v_list320[32]=t54;
t19=t25*t89;
t89=t156+t19;
t19=t43*t247;
t148=t19+t89;
t19=t1*t148;
t89=t157*t45;
t156=t89+t19;
t19=t44*t148;
t89=t25*t247;
t248=t177+t89;
t89=t43*t202;
t249=t89+t248;
int_v_list210[9]=t249;
t89=t51*t249;
t248=t89+t19;
int_v_list220[19]=t248;
t19=t267*t248;
t89=t19+t156;
int_v_list320[31]=t89;
t19=t157*t196;
t156=t267*t239;
t252=t156+t19;
int_v_list320[30]=t252;
t19=t25*t42;
t42=t137+t19;
t19=t43*t71;
t71=t19+t42;
int_v_list320[29]=t71;
t19=t28+t131;
t28=t25*t221;
t42=t28+t19;
t19=t43*t107;
t28=t19+t42;
int_v_list320[28]=t28;
t19=t162+t11;
t11=t188+t19;
t19=t25*t135;
t42=t19+t11;
t11=t43*t262;
t19=t11+t42;
int_v_list320[27]=t19;
t11=t100+t197;
t42=t25*t123;
t100=t42+t11;
t11=t43*t125;
t42=t11+t100;
int_v_list320[26]=t42;
t11=t1*t238;
t100=t231+t11;
t11=t219+t100;
t100=t25*t45;
t45=t100+t11;
t11=t43*t248;
t100=t11+t45;
int_v_list320[25]=t100;
t11=t9*t148;
t45=t160+t11;
t11=t233+t45;
t45=t25*t196;
t107=t45+t11;
t11=t43*t239;
t45=t11+t107;
int_v_list320[24]=t45;
t11=t29*t186;
t107=t1*t175;
t123=t107+t11;
t11=t157*t60;
t107=t293+t11;
t11=t267*t138;
t125=t11+t107;
int_v_list120[10]=t125;
t11=t8*t125;
t107=t11+t123;
t11=t157*t180;
t123=t11+t107;
t11=t9*t187;
t107=t44*t175;
t125=t107+t11;
t11=t51*t216;
t107=t11+t125;
int_v_list220[16]=t107;
t11=t267*t107;
t107=t11+t123;
int_v_list320[22]=t107;
t11=t157*int_v_list003[0];
t123=t267*int_v_list002[0];
t125=t123+t11;
t11=t1*t125;
t123=t2+t11;
t2=t39+t123;
t11=t157*t230;
t39=t11+t2;
t2=t157*t55;
t11=t61+t2;
t2=t267*t118;
t61=t2+t11;
t2=t267*t61;
t11=t2+t39;
t2=t9*t11;
t39=t29*t103;
t123=t39+t2;
t2=t9*t118;
t39=t157*t117;
t131=t39+t2;
t2=t267*t212;
t39=t2+t131;
int_v_list120[8]=t39;
t2=t8*t39;
t131=t2+t123;
t2=t157*t234;
t123=t2+t131;
t2=t9*t61;
t131=t132+t2;
t2=t147+t131;
t131=t157*t103;
t103=t131+t2;
t2=t267*t39;
t39=t2+t103;
int_v_list220[14]=t39;
t2=t267*t39;
t39=t2+t123;
int_v_list320[20]=t39;
t2=t157*t167;
t103=t126+t2;
t2=t157*t90;
t90=t267*t154;
t123=t90+t2;
t2=t267*t123;
t90=t2+t103;
t2=t1*t90;
t103=t29*t91;
t91=t103+t2;
t2=t157*t153;
t103=t1*t154;
t126=t103+t2;
t2=t267*t229;
t103=t2+t126;
int_v_list120[7]=t103;
t2=t8*t103;
t103=t2+t91;
t2=t157*t201;
t91=t2+t103;
t2=t9*t123;
t103=t44*t90;
t126=t103+t2;
t2=t157*t123;
t103=t192+t2;
t2=t157*t154;
t131=t267*t228;
t132=t131+t2;
int_v_list110[3]=t132;
t2=t267*t132;
t131=t2+t103;
int_v_list210[6]=t131;
t2=t51*t131;
t103=t2+t126;
int_v_list220[13]=t103;
t2=t267*t103;
t103=t2+t91;
int_v_list320[19]=t103;
t2=t14*t263;
t91=int_v_oo2zeta12*t40;
t126=t91+t2;
t2=t157*t261;
t91=t2+t126;
t2=t157*t263;
t126=t267*t40;
t135=t126+t2;
int_v_list220[11]=t135;
t2=t267*t135;
t126=t2+t91;
int_v_list320[17]=t126;
t2=t14*t288;
t91=t157*t283;
t135=t267*t112;
t137=t135+t91;
t91=t1*t137;
t135=t91+t2;
t2=t25*t60;
t60=t43*t138;
t91=t60+t2;
int_v_list120[4]=t91;
t2=int_v_oo2zeta12*t91;
t60=t2+t135;
t2=t157*t57;
t57=t2+t60;
t2=t157*t288;
t60=t1*t112;
t135=t60+t2;
t2=t267*t91;
t60=t2+t135;
int_v_list220[10]=t60;
t2=t267*t60;
t60=t2+t57;
int_v_list320[16]=t60;
t2=t14*t98;
t57=int_v_oo2zeta12*t195;
t135=t57+t2;
t2=t157*t145;
t57=t2+t135;
t2=t157*t98;
t135=t267*t195;
t138=t135+t2;
int_v_list220[9]=t138;
t2=t267*t138;
t135=t2+t57;
int_v_list320[15]=t135;
t2=t157*t92;
t57=t25*int_v_list003[0];
t138=t43*int_v_list002[0];
t145=t138+t57;
t57=t1*t145;
t138=t57+t2;
t2=t25*t55;
t55=t43*t118;
t147=t55+t2;
t2=t267*t147;
t55=t2+t138;
t2=t9*t55;
t138=t14*t115;
t153=t138+t2;
t2=t25*t117;
t117=t43*t212;
t138=t117+t2;
int_v_list120[2]=t138;
t2=int_v_oo2zeta12*t138;
t117=t2+t153;
t2=t157*t53;
t53=t2+t117;
t2=t9*t147;
t117=t157*t115;
t153=t117+t2;
t2=t267*t138;
t117=t2+t153;
int_v_list220[8]=t117;
t2=t267*t117;
t117=t2+t53;
int_v_list320[14]=t117;
t2=t157*t5;
t53=t267*t207;
t153=t53+t2;
t2=t1*t153;
t53=t14*t190;
t156=t53+t2;
t2=t44*t207;
t53=t25*t154;
t154=t163+t53;
t53=t43*t228;
t160=t53+t154;
int_v_list110[0]=t160;
t53=t51*t160;
t154=t53+t2;
int_v_list120[1]=t154;
t2=int_v_oo2zeta12*t154;
t53=t2+t156;
t2=t157*t56;
t56=t2+t53;
t2=t1*t207;
t53=t157*t190;
t156=t53+t2;
t2=t267*t154;
t53=t2+t156;
int_v_list220[7]=t53;
t2=t267*t53;
t53=t2+t56;
int_v_list320[13]=t53;
t2=t14*t222;
t56=int_v_oo2zeta12*t242;
t156=t56+t2;
t2=t157*t224;
t56=t2+t156;
t2=t157*t222;
t156=t267*t242;
t162=t156+t2;
int_v_list220[6]=t162;
t2=t267*t162;
t156=t2+t56;
int_v_list320[12]=t156;
t2=t157*t68;
t56=t267*t21;
t162=t56+t2;
int_v_list320[11]=t162;
t2=t157*t17;
t56=t1*t87;
t167=t56+t2;
t2=t44*t87;
t180=t51*t22;
t186=t180+t2;
int_v_list220[4]=t186;
t2=t267*t186;
t180=t2+t167;
int_v_list320[10]=t180;
t2=t157*t12;
t167=t267*t15;
t188=t167+t2;
int_v_list320[9]=t188;
t2=t25*t92;
t92=t47+t2;
t2=t43*t147;
t47=t2+t92;
t2=t9*t47;
t92=t157*t116;
t167=t92+t2;
t2=t25*t115;
t92=t152+t2;
t2=t43*t138;
t152=t2+t92;
int_v_list220[2]=t152;
t2=t267*t152;
t92=t2+t167;
int_v_list320[8]=t92;
t2=t74+t57;
t57=t88+t2;
t2=t25*t5;
t5=t2+t57;
t2=t43*t207;
t57=t2+t5;
t2=t1*t57;
t5=t157*t141;
t74=t5+t2;
t2=t44*t57;
t5=t25*int_v_list002[0];
t88=t43*int_v_list001[0];
t167=t88+t5;
t5=t1*t167;
t88=t171+t5;
t171=t191+t88;
t88=t25*t207;
t191=t88+t171;
t88=t43*t160;
t171=t88+t191;
int_v_list210[0]=t171;
t88=t51*t171;
t191=t88+t2;
int_v_list220[1]=t191;
t2=t267*t191;
t88=t2+t74;
int_v_list320[7]=t88;
t2=t157*t16;
t74=t267*t151;
t192=t74+t2;
int_v_list320[6]=t192;
t2=t29*t263;
t74=t8*t40;
t40=t74+t2;
t2=t25*t68;
t68=t2+t40;
t2=t43*t21;
t21=t2+t68;
int_v_list320[5]=t21;
t2=t29*t288;
t40=t8*t91;
t68=t40+t2;
t2=t25*t17;
t17=t2+t68;
t2=t43*t186;
t40=t2+t17;
int_v_list320[4]=t40;
t2=t29*t98;
t17=t56+t2;
t2=t8*t195;
t56=t2+t17;
t2=t25*t12;
t12=t2+t56;
t2=t43*t15;
t15=t2+t12;
int_v_list320[3]=t15;
t2=t29*t115;
t12=t8*t138;
t17=t12+t2;
t2=t25*t116;
t12=t2+t17;
t2=t43*t152;
t17=t2+t12;
int_v_list320[2]=t17;
t2=t29*t190;
t12=t1*t47;
t56=t12+t2;
t2=t8*t154;
t12=t2+t56;
t2=t25*t141;
t56=t2+t12;
t2=t43*t191;
t12=t2+t56;
int_v_list320[1]=t12;
t2=t9*t57;
t56=t29*t222;
t68=t56+t2;
t2=t8*t242;
t56=t2+t68;
t2=t25*t16;
t16=t2+t56;
t2=t43*t151;
t56=t2+t16;
int_v_list320[0]=t56;
t2=t14*int_v_list002[0];
t16=int_v_oo2zeta12*int_v_list001[0];
t68=t16+t2;
t2=t4*t173;
t16=t2+t68;
t2=t6*t179;
t74=t2+t16;
t2=t1*t74;
t16=t29*t67;
t74=t16+t2;
t16=t8*t166;
t91=t16+t74;
t16=t4*t176;
t74=t16+t91;
t16=t6*t182;
t91=t16+t74;
double**restrictxx int_v_list31=int_v_list3[1];
double*restrictxx int_v_list310=int_v_list31[0];
int_v_list310[29]=t91;
t16=t29*t80;
t74=t4*t118;
t98=t6*t211;
t115=t98+t74;
int_v_list110[7]=t115;
t74=t8*t115;
t98=t74+t16;
t16=t4*t75;
t74=t16+t98;
t16=t14*t118;
t98=int_v_oo2zeta12*t211;
t116=t98+t16;
t138=t4*t80;
t141=t138+t116;
t138=t6*t115;
t151=t138+t141;
int_v_list210[16]=t151;
t138=t6*t151;
t141=t138+t74;
int_v_list310[28]=t141;
t74=t29*t247;
t138=t8*t202;
t152=t138+t74;
t74=t4*t133;
t4=t74+t152;
t74=t6*t199;
t6=t74+t4;
int_v_list310[27]=t6;
t4=t157*t176;
t74=t267*t182;
t138=t74+t4;
int_v_list310[26]=t138;
t4=t157*t75;
t74=t2+t4;
t4=t267*t151;
t152=t4+t74;
int_v_list310[25]=t152;
t4=t157*t133;
t74=t267*t199;
t154=t74+t4;
int_v_list310[24]=t154;
t4=t25*t176;
t74=t43*t182;
t176=t74+t4;
int_v_list310[23]=t176;
t4=t25*t75;
t74=t43*t151;
t75=t74+t4;
int_v_list310[22]=t75;
t4=t25*t133;
t74=t2+t4;
t2=t43*t199;
t4=t2+t74;
int_v_list310[21]=t4;
t2=t14*t67;
t74=int_v_oo2zeta12*t166;
t133=t74+t2;
t2=t157*t170;
t74=t2+t133;
t2=t157*t67;
t151=t267*t166;
t170=t151+t2;
int_v_list210[14]=t170;
t2=t267*t170;
t151=t2+t74;
int_v_list310[20]=t151;
t2=t157*t173;
t74=t267*t179;
t170=t74+t2;
t2=t1*t170;
t74=t14*t80;
t170=t74+t2;
t2=int_v_oo2zeta12*t115;
t182=t2+t170;
t170=t157*t217;
t186=t170+t182;
t170=t157*t80;
t182=t177+t170;
t170=t267*t115;
t177=t170+t182;
int_v_list210[13]=t177;
t170=t267*t177;
t177=t170+t186;
int_v_list310[19]=t177;
t170=t14*t247;
t182=int_v_oo2zeta12*t202;
t186=t182+t170;
t190=t157*t232;
t191=t190+t186;
t186=t157*t247;
t190=t267*t202;
t195=t190+t186;
int_v_list210[12]=t195;
t186=t267*t195;
t190=t186+t191;
int_v_list310[18]=t190;
t186=t157*t189;
t191=t25*t67;
t67=t43*t166;
t166=t67+t191;
int_v_list210[11]=t166;
t67=t267*t166;
t191=t67+t186;
int_v_list310[17]=t191;
t67=t25*t173;
t173=t43*t179;
t179=t173+t67;
t67=t1*t179;
t173=t157*t238;
t179=t173+t67;
t173=t25*t80;
t80=t43*t115;
t115=t80+t173;
int_v_list210[10]=t115;
t80=t267*t115;
t173=t80+t179;
int_v_list310[16]=t173;
t80=t157*t148;
t179=t267*t249;
t186=t179+t80;
int_v_list310[15]=t186;
t80=t25*t189;
t179=t133+t80;
t80=t43*t166;
t133=t80+t179;
int_v_list310[14]=t133;
t80=t2+t74;
t2=t25*t238;
t74=t2+t80;
t2=t43*t115;
t80=t2+t74;
int_v_list310[13]=t80;
t2=t170+t67;
t67=t182+t2;
t2=t25*t148;
t74=t2+t67;
t2=t43*t249;
t67=t2+t74;
int_v_list310[12]=t67;
t2=t29*t187;
t74=t8*t226;
t115=t74+t2;
t2=t157*t175;
t74=t2+t115;
t2=t267*t216;
t115=t2+t74;
int_v_list310[11]=t115;
t2=t29*t61;
t74=t157*t125;
t125=t68+t74;
t74=t157*int_v_list002[0];
t148=t267*int_v_list001[0];
t166=t148+t74;
t74=t267*t166;
t148=t74+t125;
t74=t1*t148;
t125=t74+t2;
t2=t157*t118;
t74=t163+t2;
t2=t267*t211;
t148=t2+t74;
int_v_list110[4]=t148;
t2=t8*t148;
t74=t2+t125;
t2=t157*t11;
t11=t2+t74;
t2=t1*t166;
t74=t16+t2;
t2=t98+t74;
t16=t157*t61;
t61=t16+t2;
t2=t267*t148;
t16=t2+t61;
int_v_list210[7]=t16;
t2=t267*t16;
t16=t2+t11;
int_v_list310[10]=t16;
t2=t29*t123;
t11=t8*t132;
t61=t11+t2;
t2=t157*t90;
t11=t2+t61;
t2=t267*t131;
t61=t2+t11;
int_v_list310[9]=t61;
t2=t14*t112;
t11=int_v_oo2zeta12*t38;
t74=t11+t2;
t2=t157*t137;
t11=t2+t74;
t2=t157*t112;
t74=t267*t38;
t90=t74+t2;
int_v_list210[5]=t90;
t2=t267*t90;
t74=t2+t11;
int_v_list310[8]=t74;
t2=t14*t147;
t11=t157*t145;
t90=t267*t167;
t98=t90+t11;
t11=t1*t98;
t90=t11+t2;
t2=t25*t118;
t11=t43*t211;
t98=t11+t2;
int_v_list110[1]=t98;
t2=int_v_oo2zeta12*t98;
t11=t2+t90;
t2=t157*t55;
t55=t2+t11;
t2=t157*t147;
t11=t5+t2;
t2=t267*t98;
t5=t2+t11;
int_v_list210[4]=t5;
t2=t267*t5;
t5=t2+t55;
int_v_list310[7]=t5;
t2=t14*t207;
t11=int_v_oo2zeta12*t160;
t14=t11+t2;
t2=t157*t153;
t11=t2+t14;
t2=t157*t207;
t14=t267*t160;
t55=t14+t2;
int_v_list210[3]=t55;
t2=t267*t55;
t14=t2+t11;
int_v_list310[6]=t14;
t2=t157*t87;
t11=t267*t22;
t55=t11+t2;
int_v_list310[5]=t55;
t2=t157*t47;
t11=t25*t145;
t90=t68+t11;
t11=t43*t167;
t68=t11+t90;
t11=t1*t68;
t68=t11+t2;
t2=t25*t147;
t90=t116+t2;
t2=t43*t98;
t116=t2+t90;
int_v_list210[1]=t116;
t2=t267*t116;
t90=t2+t68;
int_v_list310[4]=t90;
t2=t157*t57;
t68=t267*t171;
t118=t68+t2;
int_v_list310[3]=t118;
t2=t29*t112;
t68=t8*t38;
t38=t68+t2;
t2=t25*t87;
t68=t2+t38;
t2=t43*t22;
t22=t2+t68;
int_v_list310[2]=t22;
t2=t29*t147;
t38=t8*t98;
t68=t38+t2;
t2=t25*t47;
t38=t2+t68;
t2=t43*t116;
t47=t2+t38;
int_v_list310[1]=t47;
t2=t29*t207;
t29=t11+t2;
t2=t8*t160;
t8=t2+t29;
t2=t25*t57;
t11=t2+t8;
t2=t43*t171;
t8=t2+t11;
int_v_list310[0]=t8;
t2=t9*t134;
t11=t44*t130;
t25=t11+t2;
t2=t51*t136;
t11=t2+t25;
int_v_list230[28]=t11;
t2=t70*t130;
t25=t86*t136;
t29=t25+t2;
int_v_list230[27]=t29;
t2=t9*t198;
t25=t44*t73;
t38=t25+t2;
t2=t51*t181;
t25=t2+t38;
int_v_list230[25]=t25;
t2=t9*t241;
t9=t44*t184;
t38=t9+t2;
t2=t51*t245;
t9=t2+t38;
int_v_list230[21]=t9;
t2=t157*t77;
t38=t280+t2;
t2=t267*t276;
t43=t2+t38;
int_v_list130[18]=t43;
t2=t157*t109;
t38=t267*t285;
t57=t38+t2;
int_v_list130[17]=t57;
t2=t1*t95;
t1=t44*t198;
t38=t1+t2;
t1=t51*t206;
t2=t1+t38;
int_v_list130[15]=t2;
t1=t157*t240;
t38=t128+t1;
t1=t267*t243;
t44=t1+t38;
int_v_list130[11]=t44;
return 1;}
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i1313AB.cc����������������������������������������������������0000644�0013352�0000144�00000136247�07713556646�020347� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i1313eAB(){
/* the cost is 2234 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
double t125;
double t126;
double t127;
double t128;
double t129;
double t130;
double t131;
double t132;
double t133;
double t134;
double t135;
double t136;
double t137;
double t138;
double t139;
double t140;
double t141;
double t142;
double t143;
double t144;
double t145;
double t146;
double t147;
double t148;
double t149;
double t150;
double t151;
double t152;
double t153;
double t154;
double t155;
double t156;
double t157;
double t158;
double t159;
double t160;
double t161;
double t162;
double t163;
double t164;
double t165;
double t166;
double t167;
double t168;
double t169;
double t170;
double t171;
double t172;
double t173;
double t174;
double t175;
double t176;
double t177;
double t178;
double t179;
double t180;
double t181;
double t182;
double t183;
double t184;
double t185;
double t186;
double t187;
double t188;
double t189;
double t190;
double t191;
double t192;
double t193;
double t194;
double t195;
double t196;
double t197;
double t198;
double t199;
double t200;
double t201;
double t202;
double t203;
double t204;
double t205;
double t206;
double t207;
double t208;
double t209;
double t210;
double t211;
double t212;
double t213;
double t214;
double t215;
double t216;
double t217;
double t218;
double t219;
double t220;
double t221;
double t222;
double t223;
double t224;
double t225;
double t226;
double t227;
double t228;
double t229;
double t230;
double t231;
double t232;
double t233;
double t234;
double t235;
double t236;
double t237;
double t238;
double t239;
double t240;
double t241;
double t242;
double t243;
double t244;
double t245;
double t246;
double t247;
double t248;
double t249;
double t250;
double t251;
double t252;
double t253;
double t254;
double t255;
double t256;
double t257;
double t258;
double t259;
double t260;
double t261;
double t262;
double t263;
double t264;
double t265;
double t266;
double t267;
double t268;
double t269;
double t270;
double t271;
double t272;
double t273;
double t274;
double t275;
double t276;
double t277;
double t278;
double t279;
double t280;
double t281;
double t282;
double t283;
double t284;
double t285;
double t286;
double t287;
double t288;
double t289;
double t290;
double t291;
double t292;
double t293;
double t294;
double t295;
double t296;
double t297;
double t298;
double t299;
double t300;
double t301;
double t302;
double t303;
double t304;
double t305;
double t306;
double t307;
double t308;
double t309;
double t310;
double t311;
double t312;
double t313;
double t314;
double t315;
double t316;
double t317;
double t318;
double t319;
double t320;
double t321;
double t322;
double t323;
double t324;
double t325;
double t326;
t1=0.5*int_v_ooze;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=int_v_W0-int_v_p340;
double*restrictxx int_v_list004=int_v_list00[4];
t4=t3*int_v_list004[0];
t5=int_v_p340-int_v_r30;
t6=t5*int_v_list003[0];
t7=t6+t4;
t4=int_v_W0-int_v_p120;
t6=t4*t7;
t8=t6+t2;
t6=2*int_v_ooze;
t9=t6*0.5;
t10=t9*t8;
t11=int_v_zeta12*int_v_ooze;
t12=int_v_oo2zeta34*t11;
t11=(-1)*t12;
t12=t11*int_v_list003[0];
double*restrictxx int_v_list002=int_v_list00[2];
t13=int_v_oo2zeta34*int_v_list002[0];
t14=t13+t12;
t12=t3*t7;
t13=t12+t14;
t12=t3*int_v_list003[0];
t15=t5*int_v_list002[0];
t16=t15+t12;
t12=t5*t16;
t15=t12+t13;
t12=int_v_zeta34*int_v_ooze;
t13=int_v_oo2zeta12*t12;
t12=(-1)*t13;
t13=t12*t15;
t17=t13+t10;
t10=t11*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t18=int_v_oo2zeta34*int_v_list001[0];
t19=t18+t10;
t10=t3*t16;
t18=t10+t19;
t10=t3*int_v_list002[0];
t20=t5*int_v_list001[0];
t21=t20+t10;
t10=t5*t21;
t20=t10+t18;
t10=int_v_oo2zeta12*t20;
t18=t10+t17;
t17=t9*t7;
t22=t11*int_v_list004[0];
t23=int_v_oo2zeta34*int_v_list003[0];
t24=t23+t22;
double*restrictxx int_v_list005=int_v_list00[5];
t22=t3*int_v_list005[0];
t23=t5*int_v_list004[0];
t25=t23+t22;
t22=t3*t25;
t23=t22+t24;
t22=t5*t7;
t26=t22+t23;
t22=t4*t26;
t23=t22+t17;
t17=t4*t23;
t22=t17+t18;
t17=int_v_ooze*3;
t18=0.5*t17;
t17=t18*t22;
t27=t18*t15;
t28=int_v_zeta12*t6;
t29=int_v_oo2zeta34*t28;
t28=t29*(-1);
t29=t28*t7;
t30=int_v_oo2zeta34*2;
t31=t30*t16;
t32=t31+t29;
t29=t3*t26;
t31=t29+t32;
t29=t5*t15;
t32=t29+t31;
t29=t4*t32;
t31=t29+t27;
t27=int_v_zeta34*t6;
t6=int_v_oo2zeta12*t27;
t27=(-1)*t6;
t6=t27*t31;
t29=t6+t17;
t6=t18*t20;
t17=t28*t16;
t33=t30*t21;
t34=t33+t17;
t17=t3*t15;
t33=t17+t34;
t17=t5*t20;
t34=t17+t33;
t17=t4*t34;
t33=t17+t6;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list13=int_v_list1[3];
double*restrictxx int_v_list130=int_v_list13[0];
int_v_list130[29]=t33;
t6=int_v_oo2zeta12*2;
t17=t6*t33;
t35=t17+t29;
t17=t18*t23;
t29=t12*t32;
t36=t29+t17;
t17=int_v_oo2zeta12*t34;
t37=t17+t36;
t36=t18*t26;
t38=t28*t25;
t39=t30*t7;
t40=t39+t38;
t38=t11*int_v_list005[0];
t39=int_v_oo2zeta34*int_v_list004[0];
t41=t39+t38;
double*restrictxx int_v_list006=int_v_list00[6];
t38=t3*int_v_list006[0];
t39=t5*int_v_list005[0];
t42=t39+t38;
t38=t3*t42;
t39=t38+t41;
t38=t5*t25;
t43=t38+t39;
t38=t3*t43;
t39=t38+t40;
t38=t5*t26;
t40=t38+t39;
t38=t4*t40;
t39=t38+t36;
t36=t4*t39;
t38=t36+t37;
t36=t4*t38;
t37=t36+t35;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list33=int_v_list3[3];
double*restrictxx int_v_list330=int_v_list33[0];
int_v_list330[99]=t37;
t35=int_v_W2-int_v_p342;
t36=t35*int_v_list004[0];
t44=int_v_p342-int_v_r32;
t45=t44*int_v_list003[0];
t46=t45+t36;
t36=t4*t46;
t45=t1*t36;
t47=t35*t7;
t48=t44*t16;
t49=t48+t47;
t47=t12*t49;
t48=t47+t45;
t50=t35*t16;
t51=t44*t21;
t52=t51+t50;
t50=int_v_oo2zeta12*t52;
t51=t50+t48;
t48=t1*t46;
t53=t35*t25;
t54=t44*t7;
t55=t54+t53;
t53=t4*t55;
t54=t53+t48;
t53=t4*t54;
t56=t53+t51;
t51=t9*t56;
t53=t9*t49;
t57=t35*t26;
t58=t44*t15;
t59=t58+t57;
t57=t4*t59;
t58=t57+t53;
t57=t27*t58;
t60=t57+t51;
t57=t9*t52;
t61=t35*t15;
t62=t44*t20;
t63=t62+t61;
t61=t4*t63;
t62=t61+t57;
int_v_list130[28]=t62;
t61=t6*t62;
t64=t61+t60;
t60=t9*t54;
t61=t12*t59;
t65=t61+t60;
t66=int_v_oo2zeta12*t63;
t67=t66+t65;
t65=t9*t55;
t68=t35*t43;
t69=t44*t26;
t70=t69+t68;
t68=t4*t70;
t69=t68+t65;
t68=t4*t69;
t71=t68+t67;
t67=t4*t71;
t68=t67+t64;
int_v_list330[98]=t68;
t64=int_v_W1-int_v_p341;
t67=t64*int_v_list004[0];
t72=int_v_p341-int_v_r31;
t73=t72*int_v_list003[0];
t74=t73+t67;
t67=t4*t74;
t73=t1*t67;
t75=t64*t7;
t76=t72*t16;
t77=t76+t75;
t75=t12*t77;
t76=t75+t73;
t78=t64*t16;
t79=t72*t21;
t80=t79+t78;
t78=int_v_oo2zeta12*t80;
t79=t78+t76;
t76=t1*t74;
t81=t64*t25;
t82=t72*t7;
t83=t82+t81;
t81=t4*t83;
t82=t81+t76;
t81=t4*t82;
t84=t81+t79;
t79=t9*t84;
t81=t9*t77;
t85=t64*t26;
t86=t72*t15;
t87=t86+t85;
t85=t4*t87;
t86=t85+t81;
t85=t27*t86;
t88=t85+t79;
t85=t9*t80;
t89=t64*t15;
t90=t72*t20;
t91=t90+t89;
t89=t4*t91;
t90=t89+t85;
int_v_list130[27]=t90;
t89=t6*t90;
t92=t89+t88;
t88=t9*t82;
t89=t12*t87;
t93=t89+t88;
t94=int_v_oo2zeta12*t91;
t95=t94+t93;
t93=t9*t83;
t96=t64*t43;
t43=t72*t26;
t97=t43+t96;
t43=t4*t97;
t96=t43+t93;
t43=t4*t96;
t98=t43+t95;
t43=t4*t98;
t95=t43+t92;
int_v_list330[97]=t95;
t43=t35*t46;
t92=t14+t43;
t43=t35*int_v_list003[0];
t99=t44*int_v_list002[0];
t100=t99+t43;
t43=t44*t100;
t99=t43+t92;
t43=t12*t99;
t92=t35*t100;
t101=t19+t92;
t92=t35*int_v_list002[0];
t102=t44*int_v_list001[0];
t103=t102+t92;
t92=t44*t103;
t102=t92+t101;
t92=int_v_oo2zeta12*t102;
t101=t92+t43;
t104=t35*int_v_list005[0];
t105=t44*int_v_list004[0];
t106=t105+t104;
t104=t35*t106;
t105=t24+t104;
t104=t44*t46;
t107=t104+t105;
t104=t4*t107;
t105=t4*t104;
t108=t105+t101;
t105=t1*t108;
t109=t1*t99;
t110=t11*t7;
t111=int_v_oo2zeta34*t16;
t112=t111+t110;
t110=t35*t55;
t111=t110+t112;
t110=t44*t49;
t113=t110+t111;
t110=t4*t113;
t111=t110+t109;
t110=t27*t111;
t114=t110+t105;
t110=t1*t102;
t115=t11*t16;
t116=int_v_oo2zeta34*t21;
t117=t116+t115;
t115=t35*t49;
t116=t115+t117;
t115=t44*t52;
t118=t115+t116;
t115=t4*t118;
t116=t115+t110;
int_v_list130[26]=t116;
t115=t6*t116;
t119=t115+t114;
t114=t1*t104;
t115=t12*t113;
t120=t115+t114;
t121=int_v_oo2zeta12*t118;
t122=t121+t120;
t120=t1*t107;
t123=t11*t25;
t124=int_v_oo2zeta34*t7;
t125=t124+t123;
t123=t35*t42;
t124=t44*t25;
t126=t124+t123;
t123=t35*t126;
t124=t123+t125;
t123=t44*t55;
t126=t123+t124;
t123=t4*t126;
t124=t123+t120;
t123=t4*t124;
t127=t123+t122;
t122=t4*t127;
t123=t122+t119;
int_v_list330[96]=t123;
t119=t35*t74;
t122=t64*int_v_list003[0];
t128=t72*int_v_list002[0];
t129=t128+t122;
t122=t44*t129;
t128=t122+t119;
t119=t12*t128;
t122=t35*t129;
t130=t64*int_v_list002[0];
t131=t72*int_v_list001[0];
t132=t131+t130;
t130=t44*t132;
t131=t130+t122;
t122=int_v_oo2zeta12*t131;
t130=t122+t119;
t133=t64*int_v_list005[0];
t134=t72*int_v_list004[0];
t135=t134+t133;
t133=t35*t135;
t134=t44*t74;
t136=t134+t133;
t133=t4*t136;
t134=t4*t133;
t137=t134+t130;
t130=t1*t137;
t134=t1*t128;
t138=t35*t83;
t139=t44*t77;
t140=t139+t138;
t138=t4*t140;
t139=t138+t134;
t134=t27*t139;
t138=t134+t130;
t130=t1*t131;
t134=t35*t77;
t141=t44*t80;
t142=t141+t134;
t134=t4*t142;
t141=t134+t130;
int_v_list130[25]=t141;
t130=t6*t141;
t134=t130+t138;
t130=t1*t133;
t138=t12*t140;
t143=t138+t130;
t130=int_v_oo2zeta12*t142;
t144=t130+t143;
t143=t1*t136;
t145=t64*t42;
t42=t72*t25;
t25=t42+t145;
t42=t35*t25;
t145=t44*t83;
t146=t145+t42;
t42=t4*t146;
t145=t42+t143;
t42=t4*t145;
t143=t42+t144;
t42=t4*t143;
t144=t42+t134;
int_v_list330[95]=t144;
t42=t64*t74;
t134=t14+t42;
t14=t72*t129;
t42=t14+t134;
t14=t12*t42;
t134=t64*t129;
t147=t19+t134;
t19=t72*t132;
t134=t19+t147;
t19=int_v_oo2zeta12*t134;
t147=t19+t14;
t148=t64*t135;
t149=t24+t148;
t24=t72*t74;
t148=t24+t149;
t24=t4*t148;
t149=t4*t24;
t150=t149+t147;
t149=t1*t150;
t151=t1*t42;
t152=t64*t83;
t153=t112+t152;
t112=t72*t77;
t152=t112+t153;
t112=t4*t152;
t153=t112+t151;
t112=t27*t153;
t154=t112+t149;
t112=t1*t134;
t155=t64*t77;
t156=t117+t155;
t117=t72*t80;
t155=t117+t156;
t117=t4*t155;
t156=t117+t112;
int_v_list130[24]=t156;
t117=t6*t156;
t157=t117+t154;
t117=t1*t24;
t154=t12*t152;
t158=t154+t117;
t159=int_v_oo2zeta12*t155;
t160=t159+t158;
t158=t1*t148;
t161=t64*t25;
t162=t125+t161;
t125=t72*t83;
t161=t125+t162;
t125=t4*t161;
t162=t125+t158;
t125=t4*t162;
t163=t125+t160;
t125=t4*t163;
t160=t125+t157;
int_v_list330[94]=t160;
t125=t28*t46;
t157=t30*t100;
t164=t157+t125;
t125=t35*t107;
t157=t125+t164;
t125=t44*t99;
t164=t125+t157;
t125=t4*t164;
t157=t27*t125;
t165=t28*t100;
t166=t30*t103;
t167=t166+t165;
t165=t35*t99;
t166=t165+t167;
t165=t44*t102;
t167=t165+t166;
t165=t4*t167;
int_v_list130[23]=t165;
t166=t6*t165;
t168=t166+t157;
t157=t12*t164;
t166=int_v_oo2zeta12*t167;
t169=t166+t157;
t170=t28*t106;
t171=t30*t46;
t172=t171+t170;
t170=t35*int_v_list006[0];
t171=t44*int_v_list005[0];
t173=t171+t170;
t170=t35*t173;
t171=t41+t170;
t170=t44*t106;
t106=t170+t171;
t170=t35*t106;
t106=t170+t172;
t170=t44*t107;
t171=t170+t106;
t106=t4*t171;
t170=t4*t106;
t172=t170+t169;
t170=t4*t172;
t173=t170+t168;
int_v_list330[93]=t173;
t168=t11*t74;
t170=int_v_oo2zeta34*t129;
t174=t170+t168;
t168=t35*t136;
t170=t168+t174;
t168=t44*t128;
t174=t168+t170;
t168=t4*t174;
t170=t27*t168;
t175=t11*t129;
t176=int_v_oo2zeta34*t132;
t177=t176+t175;
t175=t35*t128;
t176=t175+t177;
t175=t44*t131;
t177=t175+t176;
t175=t4*t177;
int_v_list130[22]=t175;
t176=t6*t175;
t178=t176+t170;
t170=t12*t174;
t176=int_v_oo2zeta12*t177;
t179=t176+t170;
t180=t11*t135;
t181=int_v_oo2zeta34*t74;
t182=t181+t180;
t180=t64*int_v_list006[0];
t181=t72*int_v_list005[0];
t183=t181+t180;
t180=t35*t183;
t181=t44*t135;
t184=t181+t180;
t180=t35*t184;
t181=t180+t182;
t180=t44*t136;
t182=t180+t181;
t180=t4*t182;
t181=t4*t180;
t184=t181+t179;
t179=t4*t184;
t181=t179+t178;
int_v_list330[92]=t181;
t178=t35*t148;
t179=t44*t42;
t185=t179+t178;
t178=t4*t185;
t179=t27*t178;
t186=t35*t42;
t187=t44*t134;
t188=t187+t186;
t186=t4*t188;
int_v_list130[21]=t186;
t187=t6*t186;
t189=t187+t179;
t179=t12*t185;
t187=int_v_oo2zeta12*t188;
t190=t187+t179;
t191=t64*t183;
t183=t41+t191;
t41=t72*t135;
t191=t41+t183;
t41=t35*t191;
t183=t44*t148;
t192=t183+t41;
t41=t4*t192;
t183=t4*t41;
t193=t183+t190;
t183=t4*t193;
t190=t183+t189;
int_v_list330[91]=t190;
t183=t28*t74;
t189=t30*t129;
t194=t189+t183;
t183=t64*t148;
t189=t183+t194;
t183=t72*t42;
t194=t183+t189;
t183=t4*t194;
t189=t27*t183;
t195=t28*t129;
t196=t30*t132;
t197=t196+t195;
t195=t64*t42;
t196=t195+t197;
t195=t72*t134;
t197=t195+t196;
t195=t4*t197;
int_v_list130[20]=t195;
t196=t6*t195;
t198=t196+t189;
t189=t12*t194;
t196=int_v_oo2zeta12*t197;
t199=t196+t189;
t200=t28*t135;
t135=t30*t74;
t201=t135+t200;
t135=t64*t191;
t191=t135+t201;
t135=t72*t148;
t200=t135+t191;
t135=t4*t200;
t191=t4*t135;
t201=t191+t199;
t191=t4*t201;
t202=t191+t198;
int_v_list330[90]=t202;
t191=int_v_W2-int_v_p122;
t198=t191*t38;
int_v_list330[89]=t198;
t203=t1*t22;
t204=t191*t71;
t205=t204+t203;
int_v_list330[88]=t205;
t204=t191*t98;
int_v_list330[87]=t204;
t206=t191*t127;
t207=t51+t206;
int_v_list330[86]=t207;
t51=t1*t84;
t206=t191*t143;
t208=t206+t51;
int_v_list330[85]=t208;
t51=t191*t163;
int_v_list330[84]=t51;
t206=t18*t108;
t209=t191*t172;
t210=t209+t206;
int_v_list330[83]=t210;
t206=t9*t137;
t209=t191*t184;
t211=t209+t206;
int_v_list330[82]=t211;
t209=t191*t193;
t212=t149+t209;
int_v_list330[81]=t212;
t149=t191*t201;
int_v_list330[80]=t149;
t209=int_v_W1-int_v_p121;
t213=t38*t209;
int_v_list330[79]=t213;
t38=t209*t71;
int_v_list330[78]=t38;
t71=t209*t98;
t98=t203+t71;
int_v_list330[77]=t98;
t71=t209*t127;
int_v_list330[76]=t71;
t127=t209*t143;
t143=t1*t56;
t203=t143+t127;
int_v_list330[75]=t203;
t127=t209*t163;
t143=t79+t127;
int_v_list330[74]=t143;
t79=t209*t172;
int_v_list330[73]=t79;
t127=t209*t184;
t163=t105+t127;
int_v_list330[72]=t163;
t105=t209*t193;
t127=t206+t105;
int_v_list330[71]=t127;
t105=t18*t150;
t172=t209*t201;
t184=t172+t105;
int_v_list330[70]=t184;
t105=t12*t31;
t172=int_v_oo2zeta12*t33;
t33=t172+t105;
t105=t191*t39;
t172=t191*t105;
t105=t172+t33;
int_v_list330[69]=t105;
t172=t191*t23;
t193=t1*t172;
t201=t12*t58;
t206=t201+t193;
t193=int_v_oo2zeta12*t62;
t62=t193+t206;
t206=t1*t23;
t214=t191*t69;
t215=t214+t206;
t214=t191*t215;
t215=t214+t62;
int_v_list330[68]=t215;
t62=t12*t86;
t214=int_v_oo2zeta12*t90;
t90=t214+t62;
t216=t191*t96;
t217=t191*t216;
t216=t217+t90;
int_v_list330[67]=t216;
t90=t1*t8;
t217=t191*t54;
t218=t217+t90;
t217=t9*t218;
t219=t12*t111;
t220=t219+t217;
t217=int_v_oo2zeta12*t116;
t116=t217+t220;
t220=t191*t124;
t221=t60+t220;
t60=t191*t221;
t220=t60+t116;
int_v_list330[66]=t220;
t60=t191*t82;
t116=t1*t60;
t221=t12*t139;
t222=t221+t116;
t116=int_v_oo2zeta12*t141;
t141=t116+t222;
t222=t1*t82;
t223=t191*t145;
t224=t223+t222;
t222=t191*t224;
t223=t222+t141;
int_v_list330[65]=t223;
t141=t12*t153;
t222=int_v_oo2zeta12*t156;
t156=t222+t141;
t224=t191*t162;
t225=t191*t224;
t224=t225+t156;
int_v_list330[64]=t224;
t156=t9*t36;
t225=t191*t104;
t226=t225+t156;
t156=t18*t226;
t225=t12*t125;
t227=t225+t156;
t156=int_v_oo2zeta12*t165;
t165=t156+t227;
t227=t18*t104;
t228=t191*t106;
t229=t228+t227;
t227=t191*t229;
t228=t227+t165;
int_v_list330[63]=t228;
t165=t191*t133;
t227=t73+t165;
t73=t9*t227;
t165=t12*t168;
t229=t165+t73;
t73=int_v_oo2zeta12*t175;
t175=t73+t229;
t229=t9*t133;
t230=t191*t180;
t231=t230+t229;
t230=t191*t231;
t231=t230+t175;
int_v_list330[62]=t231;
t175=t191*t24;
t230=t1*t175;
t232=t12*t178;
t233=t232+t230;
t230=int_v_oo2zeta12*t186;
t186=t230+t233;
t233=t191*t41;
t234=t117+t233;
t117=t191*t234;
t233=t117+t186;
int_v_list330[61]=t233;
t117=t12*t183;
t186=int_v_oo2zeta12*t195;
t195=t186+t117;
t234=t191*t135;
t235=t191*t234;
t234=t235+t195;
int_v_list330[60]=t234;
t195=t209*t39;
t39=t191*t195;
int_v_list330[59]=t39;
t235=t209*t23;
t23=t1*t235;
t236=t209*t69;
t69=t191*t236;
t237=t69+t23;
int_v_list330[58]=t237;
t69=t209*t96;
t96=t206+t69;
t69=t191*t96;
int_v_list330[57]=t69;
t206=t209*t54;
t238=t9*t206;
t239=t209*t124;
t124=t191*t239;
t240=t124+t238;
int_v_list330[56]=t240;
t124=t209*t82;
t82=t90+t124;
t90=t1*t82;
t124=t209*t145;
t145=t1*t54;
t54=t145+t124;
t124=t191*t54;
t145=t124+t90;
int_v_list330[55]=t145;
t90=t209*t162;
t124=t88+t90;
t88=t191*t124;
int_v_list330[54]=t88;
t90=t209*t104;
t104=t18*t90;
t162=t209*t106;
t106=t191*t162;
t238=t106+t104;
int_v_list330[53]=t238;
t104=t209*t133;
t106=t45+t104;
t45=t9*t106;
t104=t209*t180;
t133=t114+t104;
t104=t191*t133;
t114=t104+t45;
int_v_list330[52]=t114;
t104=t9*t67;
t180=t209*t24;
t241=t180+t104;
t104=t1*t241;
t180=t209*t41;
t41=t229+t180;
t180=t191*t41;
t229=t180+t104;
int_v_list330[51]=t229;
t104=t18*t24;
t24=t209*t135;
t135=t24+t104;
t24=t191*t135;
int_v_list330[50]=t24;
t104=t209*t195;
t180=t33+t104;
int_v_list330[49]=t180;
t33=t193+t201;
t104=t209*t236;
t193=t104+t33;
int_v_list330[48]=t193;
t33=t62+t23;
t23=t214+t33;
t33=t209*t96;
t62=t33+t23;
int_v_list330[47]=t62;
t23=t217+t219;
t33=t209*t239;
t96=t33+t23;
int_v_list330[46]=t96;
t23=t1*t206;
t33=t221+t23;
t23=t116+t33;
t33=t209*t54;
t54=t33+t23;
int_v_list330[45]=t54;
t23=t9*t82;
t33=t141+t23;
t23=t222+t33;
t33=t209*t124;
t104=t33+t23;
int_v_list330[44]=t104;
t23=t156+t225;
t33=t209*t162;
t116=t33+t23;
int_v_list330[43]=t116;
t23=t1*t90;
t33=t165+t23;
t23=t73+t33;
t33=t209*t133;
t73=t33+t23;
int_v_list330[42]=t73;
t23=t232+t45;
t33=t230+t23;
t23=t209*t41;
t41=t23+t33;
int_v_list330[41]=t41;
t23=t18*t241;
t33=t117+t23;
t23=t186+t33;
t33=t209*t135;
t45=t33+t23;
int_v_list330[40]=t45;
t23=t191*t32;
t33=t27*t23;
t117=t191*t34;
int_v_list130[19]=t117;
t124=t6*t117;
t117=t124+t33;
t33=t17+t29;
t17=t191*t40;
t29=t191*t17;
t17=t29+t33;
t29=t191*t17;
t17=t29+t117;
int_v_list330[39]=t17;
t29=t191*t59;
t117=t1*t15;
t124=t117+t29;
t29=t27*t124;
t133=t10+t13;
t10=t191*t26;
t13=t191*t10;
t135=t13+t133;
t13=t1*t135;
t141=t13+t29;
t13=t191*t63;
t29=t1*t20;
t156=t29+t13;
int_v_list130[18]=t156;
t13=t6*t156;
t156=t13+t141;
t13=t1*t10;
t10=t61+t13;
t13=t66+t10;
t10=t191*t70;
t141=t1*t26;
t162=t141+t10;
t10=t191*t162;
t162=t10+t13;
t10=t191*t162;
t13=t10+t156;
int_v_list330[38]=t13;
t10=t191*t87;
t156=t27*t10;
t162=t191*t91;
int_v_list130[17]=t162;
t165=t6*t162;
t162=t165+t156;
t156=t94+t89;
t165=t191*t97;
t186=t191*t165;
t165=t186+t156;
t156=t191*t165;
t165=t156+t162;
int_v_list330[37]=t165;
t156=t191*t7;
t162=t1*t156;
t186=t47+t162;
t162=t50+t186;
t186=t191*t55;
t195=t1*t7;
t201=t195+t186;
t186=t191*t201;
t214=t186+t162;
t162=t9*t214;
t186=t191*t113;
t217=t53+t186;
t53=t27*t217;
t186=t53+t162;
t53=t191*t118;
t162=t57+t53;
int_v_list130[16]=t162;
t53=t6*t162;
t57=t53+t186;
t53=t9*t201;
t162=t115+t53;
t53=t121+t162;
t162=t191*t126;
t186=t65+t162;
t65=t191*t186;
t162=t65+t53;
t53=t191*t162;
t65=t53+t57;
int_v_list330[36]=t65;
t53=t78+t75;
t57=t191*t83;
t162=t191*t57;
t186=t162+t53;
t53=t18*t186;
t162=t27*t57;
t57=t191*t77;
t201=t6*t57;
t219=t201+t162;
t162=t12*t83;
t201=int_v_oo2zeta12*t77;
t221=t201+t162;
t162=t191*t25;
t25=t191*t162;
t162=t25+t221;
t25=t191*t162;
t162=t25+t219;
t25=t35*t162;
t162=t25+t53;
t25=t27*t57;
t53=t191*t80;
double**restrictxx int_v_list12=int_v_list1[2];
double*restrictxx int_v_list120=int_v_list12[0];
int_v_list120[9]=t53;
t201=t6*t53;
t53=t201+t25;
t25=t191*t186;
t201=t25+t53;
double**restrictxx int_v_list32=int_v_list3[2];
double*restrictxx int_v_list320=int_v_list32[0];
int_v_list320[21]=t201;
t25=t44*t201;
t53=t25+t162;
int_v_list330[35]=t53;
t25=t191*t152;
t162=t27*t25;
t201=t191*t155;
int_v_list130[14]=t201;
t219=t6*t201;
t201=t219+t162;
t162=t159+t154;
t219=t191*t161;
t221=t191*t219;
t219=t221+t162;
t162=t191*t219;
t219=t162+t201;
int_v_list330[34]=t219;
t162=t191*t46;
t201=t2+t162;
t162=t9*t201;
t221=t43+t162;
t43=t92+t221;
t92=t9*t46;
t162=t191*t107;
t221=t162+t92;
t92=t191*t221;
t162=t92+t43;
t43=t18*t162;
t92=t18*t99;
t222=t191*t164;
t225=t222+t92;
t92=t27*t225;
t222=t92+t43;
t43=t18*t102;
t92=t191*t167;
t230=t92+t43;
int_v_list130[13]=t230;
t43=t6*t230;
t92=t43+t222;
t43=t18*t221;
t221=t157+t43;
t43=t166+t221;
t157=t18*t107;
t166=t191*t171;
t221=t166+t157;
t157=t191*t221;
t166=t157+t43;
t43=t191*t166;
t157=t43+t92;
int_v_list330[33]=t157;
t43=t191*t74;
t92=t1*t43;
t166=t119+t92;
t92=t122+t166;
t166=t191*t136;
t221=t76+t166;
t76=t191*t221;
t166=t76+t92;
t76=t9*t166;
t92=t9*t128;
t222=t191*t174;
t230=t222+t92;
t222=t27*t230;
t232=t222+t76;
t76=t9*t131;
t222=t191*t177;
t236=t222+t76;
int_v_list130[12]=t236;
t222=t6*t236;
t236=t222+t232;
t222=t9*t221;
t221=t170+t222;
t222=t176+t221;
t221=t9*t136;
t232=t191*t182;
t239=t232+t221;
t232=t191*t239;
t239=t232+t222;
t222=t191*t239;
t232=t222+t236;
int_v_list330[32]=t232;
t222=t191*t148;
t236=t191*t222;
t239=t147+t236;
t147=t1*t239;
t236=t191*t185;
t242=t151+t236;
t151=t27*t242;
t236=t151+t147;
t147=t191*t188;
t151=t112+t147;
int_v_list130[11]=t151;
t112=t6*t151;
t147=t112+t236;
t112=t1*t222;
t151=t179+t112;
t112=t187+t151;
t151=t191*t192;
t222=t158+t151;
t151=t191*t222;
t158=t151+t112;
t112=t191*t158;
t151=t112+t147;
int_v_list330[31]=t151;
t112=t191*t194;
t147=t27*t112;
t158=t191*t197;
int_v_list130[10]=t158;
t222=t6*t158;
t158=t222+t147;
t147=t191*t200;
t222=t191*t147;
t147=t199+t222;
t199=t191*t147;
t147=t199+t158;
int_v_list330[30]=t147;
t158=t209*t32;
t32=t12*t158;
t199=t209*t34;
int_v_list130[9]=t199;
t222=int_v_oo2zeta12*t199;
t236=t222+t32;
t32=t209*t40;
t40=t191*t32;
t222=t191*t40;
t40=t222+t236;
int_v_list330[29]=t40;
t222=t209*t59;
t59=t12*t222;
t236=t209*t26;
t26=t191*t236;
t243=t1*t26;
t244=t243+t59;
t59=t209*t63;
int_v_list130[8]=t59;
t243=int_v_oo2zeta12*t59;
t245=t243+t244;
t243=t209*t70;
t70=t191*t243;
t244=t1*t236;
t246=t244+t70;
t70=t191*t246;
t246=t70+t245;
int_v_list330[28]=t246;
t70=t209*t87;
t87=t117+t70;
t70=t12*t87;
t117=t209*t91;
t245=t29+t117;
int_v_list130[7]=t245;
t29=int_v_oo2zeta12*t245;
t117=t29+t70;
t29=t209*t97;
t70=t141+t29;
t29=t191*t70;
t97=t191*t29;
t29=t97+t117;
int_v_list330[27]=t29;
t97=t209*t55;
t117=t191*t97;
t141=t209*t7;
t7=t1*t141;
t247=t7+t117;
t117=t9*t247;
t248=t209*t113;
t113=t12*t248;
t249=t113+t117;
t113=t209*t118;
int_v_list130[6]=t113;
t117=int_v_oo2zeta12*t113;
t250=t117+t249;
t117=t9*t97;
t249=t209*t126;
t126=t191*t249;
t251=t126+t117;
t117=t191*t251;
t126=t117+t250;
int_v_list330[26]=t126;
t117=t209*t83;
t83=t195+t117;
t117=t191*t83;
t195=t1*t117;
t250=t209*t140;
t140=t1*t49;
t251=t140+t250;
t140=t12*t251;
t250=t140+t195;
t140=t209*t142;
t195=t1*t52;
t252=t195+t140;
int_v_list130[5]=t252;
t140=int_v_oo2zeta12*t252;
t195=t140+t250;
t140=t1*t83;
t250=t209*t146;
t146=t1*t55;
t55=t146+t250;
t146=t191*t55;
t250=t146+t140;
t140=t191*t250;
t146=t140+t195;
int_v_list330[25]=t146;
t140=t209*t152;
t152=t81+t140;
t81=t12*t152;
t140=t209*t155;
t195=t85+t140;
int_v_list130[4]=t195;
t85=int_v_oo2zeta12*t195;
t140=t85+t81;
t81=t209*t161;
t85=t93+t81;
t81=t191*t85;
t93=t191*t81;
t81=t93+t140;
int_v_list330[24]=t81;
t93=t209*t46;
t46=t9*t93;
t140=t209*t107;
t107=t191*t140;
t161=t107+t46;
t46=t18*t161;
t107=t209*t164;
t164=t12*t107;
t250=t164+t46;
t46=t209*t167;
int_v_list130[3]=t46;
t164=int_v_oo2zeta12*t46;
t253=t164+t250;
t164=t18*t140;
t250=t209*t171;
t171=t191*t250;
t254=t171+t164;
t164=t191*t254;
t171=t164+t253;
int_v_list330[23]=t171;
t164=t209*t74;
t253=t2+t164;
t2=t1*t253;
t164=t209*t136;
t136=t48+t164;
t48=t191*t136;
t164=t48+t2;
t2=t9*t164;
t48=t209*t174;
t174=t109+t48;
t48=t12*t174;
t109=t48+t2;
t2=t209*t177;
t48=t110+t2;
int_v_list130[2]=t48;
t2=int_v_oo2zeta12*t48;
t110=t2+t109;
t2=t9*t136;
t109=t209*t182;
t182=t120+t109;
t109=t191*t182;
t120=t109+t2;
t109=t191*t120;
t120=t109+t110;
int_v_list330[22]=t120;
t109=t9*t74;
t74=t209*t148;
t110=t74+t109;
t74=t191*t110;
t109=t1*t74;
t254=t209*t185;
t185=t92+t254;
t92=t12*t185;
t254=t92+t109;
t92=t209*t188;
t109=t76+t92;
int_v_list130[1]=t109;
t76=int_v_oo2zeta12*t109;
t92=t76+t254;
t76=t1*t110;
t254=t209*t192;
t192=t221+t254;
t221=t191*t192;
t254=t221+t76;
t76=t191*t254;
t221=t76+t92;
int_v_list330[21]=t221;
t76=t18*t42;
t92=t209*t194;
t194=t92+t76;
t76=t12*t194;
t92=t18*t134;
t254=t209*t197;
t255=t254+t92;
int_v_list130[0]=t255;
t92=int_v_oo2zeta12*t255;
t254=t92+t76;
t76=t18*t148;
t92=t209*t200;
t148=t92+t76;
t76=t191*t148;
t92=t191*t76;
t76=t92+t254;
int_v_list330[20]=t76;
t92=t209*t32;
t32=t33+t92;
t33=t191*t32;
int_v_list330[19]=t33;
t92=t66+t61;
t61=t209*t243;
t66=t61+t92;
t61=t191*t66;
t92=t209*t236;
t200=t133+t92;
t92=t1*t200;
t133=t92+t61;
int_v_list330[18]=t133;
t61=t89+t244;
t89=t94+t61;
t61=t209*t70;
t70=t61+t89;
t61=t191*t70;
int_v_list330[17]=t61;
t89=t50+t47;
t47=t209*t97;
t50=t47+t89;
t47=t9*t50;
t89=t121+t115;
t94=t209*t249;
t115=t94+t89;
t89=t191*t115;
t94=t89+t47;
int_v_list330[16]=t94;
t47=t75+t7;
t7=t78+t47;
t47=t209*t83;
t75=t47+t7;
t7=t1*t75;
t47=t1*t97;
t78=t138+t47;
t47=t130+t78;
t78=t209*t55;
t55=t78+t47;
t47=t191*t55;
t78=t47+t7;
int_v_list330[15]=t78;
t7=t9*t83;
t47=t154+t7;
t7=t159+t47;
t47=t209*t85;
t83=t47+t7;
t7=t191*t83;
int_v_list330[14]=t7;
t47=t209*t140;
t85=t101+t47;
t47=t18*t85;
t89=t209*t250;
t97=t169+t89;
t89=t191*t97;
t101=t89+t47;
int_v_list330[13]=t101;
t47=t1*t93;
t89=t119+t47;
t47=t122+t89;
t89=t209*t136;
t119=t89+t47;
t47=t9*t119;
t89=t1*t140;
t121=t170+t89;
t89=t176+t121;
t121=t209*t182;
t122=t121+t89;
t89=t191*t122;
t121=t89+t47;
int_v_list330[12]=t121;
t89=t9*t253;
t130=t14+t89;
t14=t19+t130;
t19=t209*t110;
t89=t19+t14;
t14=t1*t89;
t19=t179+t2;
t2=t187+t19;
t19=t209*t192;
t130=t19+t2;
t2=t191*t130;
t19=t2+t14;
int_v_list330[11]=t19;
t2=t18*t110;
t14=t189+t2;
t2=t196+t14;
t14=t209*t148;
t110=t14+t2;
t2=t191*t110;
int_v_list330[10]=t2;
t14=t27*t158;
t136=t6*t199;
t138=t136+t14;
t14=t209*t32;
t32=t14+t138;
int_v_list330[9]=t32;
t14=t27*t222;
t136=t6*t59;
t59=t136+t14;
t14=t209*t66;
t66=t14+t59;
int_v_list330[8]=t66;
t14=t27*t87;
t59=t92+t14;
t14=t6*t245;
t92=t14+t59;
t14=t209*t70;
t59=t14+t92;
int_v_list330[7]=t59;
t14=t27*t248;
t70=t6*t113;
t92=t70+t14;
t14=t209*t115;
t70=t14+t92;
int_v_list330[6]=t70;
t14=t27*t251;
t92=t1*t50;
t113=t92+t14;
t14=t6*t252;
t92=t14+t113;
t14=t209*t55;
t55=t14+t92;
int_v_list330[5]=t55;
t14=t9*t75;
t92=t27*t152;
t113=t92+t14;
t14=t6*t195;
t92=t14+t113;
t14=t209*t83;
t83=t14+t92;
int_v_list330[4]=t83;
t14=t27*t107;
t92=t6*t46;
t46=t92+t14;
t14=t209*t97;
t92=t14+t46;
int_v_list330[3]=t92;
t14=t27*t174;
t46=t1*t85;
t97=t46+t14;
t14=t6*t48;
t46=t14+t97;
t14=t209*t122;
t48=t14+t46;
int_v_list330[2]=t48;
t14=t27*t185;
t46=t47+t14;
t14=t6*t109;
t47=t14+t46;
t14=t209*t130;
t46=t14+t47;
int_v_list330[1]=t46;
t14=t18*t89;
t47=t27*t194;
t97=t47+t14;
t14=t6*t255;
t47=t14+t97;
t14=t209*t110;
t97=t14+t47;
int_v_list330[0]=t97;
t14=t4*int_v_list003[0];
t47=t1*t14;
t109=t12*t16;
t110=t109+t47;
t113=int_v_oo2zeta12*t21;
t115=t113+t110;
t110=t4*t8;
t122=t110+t115;
t110=t9*t122;
t115=t9*t16;
t130=t4*t15;
t136=t130+t115;
t115=t27*t136;
t130=t115+t110;
t110=t9*t21;
t115=t4*t20;
t138=t115+t110;
int_v_list120[17]=t138;
t110=t6*t138;
t115=t110+t130;
t110=t4*t22;
t130=t110+t115;
int_v_list320[59]=t130;
t110=t12*t100;
t115=int_v_oo2zeta12*t103;
t140=t115+t110;
t148=t4*t36;
t154=t148+t140;
t148=t1*t154;
t159=t1*t100;
t169=t4*t49;
t170=t169+t159;
t169=t27*t170;
t176=t169+t148;
t169=t1*t103;
t179=t4*t52;
t182=t179+t169;
int_v_list120[16]=t182;
t179=t6*t182;
t187=t179+t176;
t176=t4*t56;
t179=t176+t187;
int_v_list320[58]=t179;
t176=t12*t129;
t187=int_v_oo2zeta12*t132;
t189=t187+t176;
t192=t4*t67;
t195=t192+t189;
t192=t1*t195;
t196=t1*t129;
t199=t4*t77;
t236=t199+t196;
t199=t27*t236;
t243=t199+t192;
t199=t1*t132;
t244=t4*t80;
t245=t244+t199;
int_v_list120[15]=t245;
t244=t6*t245;
t249=t244+t243;
t243=t4*t84;
t244=t243+t249;
int_v_list320[57]=t244;
t243=t4*t99;
t249=t27*t243;
t250=t4*t102;
int_v_list120[14]=t250;
t252=t6*t250;
t254=t252+t249;
t249=t4*t108;
t252=t249+t254;
int_v_list320[56]=t252;
t249=t4*t128;
t254=t27*t249;
t255=t4*t131;
int_v_list120[13]=t255;
t256=t6*t255;
t257=t256+t254;
t254=t4*t137;
t256=t254+t257;
int_v_list320[55]=t256;
t254=t4*t42;
t257=t27*t254;
t258=t4*t134;
int_v_list120[12]=t258;
t259=t6*t258;
t260=t259+t257;
t257=t4*t150;
t259=t257+t260;
int_v_list320[54]=t259;
t257=t191*t22;
int_v_list320[53]=t257;
t260=t1*t122;
t261=t191*t56;
t262=t261+t260;
int_v_list320[52]=t262;
t261=t191*t84;
int_v_list320[51]=t261;
t263=t9*t154;
t264=t191*t108;
t265=t264+t263;
int_v_list320[50]=t265;
t263=t191*t137;
t264=t192+t263;
int_v_list320[49]=t264;
t192=t191*t150;
int_v_list320[48]=t192;
t263=t209*t22;
int_v_list320[47]=t263;
t266=t209*t56;
int_v_list320[46]=t266;
t56=t209*t84;
t267=t260+t56;
int_v_list320[45]=t267;
t56=t209*t108;
int_v_list320[44]=t56;
t108=t209*t137;
t137=t148+t108;
int_v_list320[43]=t137;
t108=t9*t195;
t148=t209*t150;
t150=t148+t108;
int_v_list320[42]=t150;
t108=t12*t136;
t148=int_v_oo2zeta12*t138;
t138=t148+t108;
t108=t191*t172;
t148=t108+t138;
int_v_list320[41]=t148;
t108=t191*t8;
t172=t1*t108;
t260=t12*t170;
t268=t260+t172;
t172=int_v_oo2zeta12*t182;
t182=t172+t268;
t268=t191*t218;
t218=t268+t182;
int_v_list320[40]=t218;
t182=t12*t236;
t268=int_v_oo2zeta12*t245;
t245=t268+t182;
t269=t191*t60;
t60=t269+t245;
int_v_list320[39]=t60;
t245=t191*t36;
t269=t47+t245;
t245=t9*t269;
t270=t12*t243;
t271=t270+t245;
t245=int_v_oo2zeta12*t250;
t250=t245+t271;
t271=t191*t226;
t226=t271+t250;
int_v_list320[38]=t226;
t250=t191*t67;
t271=t1*t250;
t272=t12*t249;
t273=t272+t271;
t271=int_v_oo2zeta12*t255;
t255=t271+t273;
t273=t191*t227;
t227=t273+t255;
int_v_list320[37]=t227;
t255=t12*t254;
t273=int_v_oo2zeta12*t258;
t258=t273+t255;
t274=t191*t175;
t175=t274+t258;
int_v_list320[36]=t175;
t258=t191*t235;
int_v_list320[35]=t258;
t274=t209*t8;
t8=t1*t274;
t275=t191*t206;
t276=t275+t8;
int_v_list320[34]=t276;
t275=t191*t82;
int_v_list320[33]=t275;
t277=t209*t36;
t36=t9*t277;
t278=t191*t90;
t279=t278+t36;
int_v_list320[32]=t279;
t36=t209*t67;
t67=t47+t36;
t36=t1*t67;
t47=t191*t106;
t278=t47+t36;
int_v_list320[31]=t278;
t36=t191*t241;
int_v_list320[30]=t36;
t47=t209*t235;
t235=t138+t47;
int_v_list320[29]=t235;
t47=t172+t260;
t138=t209*t206;
t172=t138+t47;
int_v_list320[28]=t172;
t47=t182+t8;
t8=t268+t47;
t47=t209*t82;
t82=t47+t8;
int_v_list320[27]=t82;
t8=t245+t270;
t47=t209*t90;
t90=t47+t8;
int_v_list320[26]=t90;
t8=t1*t277;
t47=t272+t8;
t8=t271+t47;
t47=t209*t106;
t106=t47+t8;
int_v_list320[25]=t106;
t8=t9*t67;
t47=t255+t8;
t8=t273+t47;
t47=t209*t241;
t138=t47+t8;
int_v_list320[24]=t138;
t8=t191*t15;
t47=t27*t8;
t182=t191*t20;
int_v_list120[11]=t182;
t206=t6*t182;
t182=t206+t47;
t47=t191*t135;
t135=t47+t182;
int_v_list320[23]=t135;
t47=t191*t49;
t182=t1*t16;
t206=t182+t47;
t47=t27*t206;
t241=t113+t109;
t109=t191*t156;
t113=t109+t241;
t109=t1*t113;
t156=t109+t47;
t47=t191*t52;
t109=t1*t21;
t245=t109+t47;
int_v_list120[10]=t245;
t47=t6*t245;
t245=t47+t156;
t47=t191*t214;
t156=t47+t245;
int_v_list320[22]=t156;
t47=t191*int_v_list003[0];
t214=t1*t47;
t245=t110+t214;
t110=t115+t245;
t115=t191*t201;
t201=t115+t110;
t110=t9*t201;
t115=t9*t100;
t214=t191*t99;
t245=t214+t115;
t115=t27*t245;
t214=t115+t110;
t110=t9*t103;
t115=t191*t102;
t255=t115+t110;
int_v_list120[8]=t255;
t110=t6*t255;
t115=t110+t214;
t110=t191*t162;
t162=t110+t115;
int_v_list320[20]=t162;
t110=t191*t43;
t43=t189+t110;
t110=t1*t43;
t115=t191*t128;
t189=t196+t115;
t115=t27*t189;
t196=t115+t110;
t110=t191*t131;
t115=t199+t110;
int_v_list120[7]=t115;
t110=t6*t115;
t115=t110+t196;
t110=t191*t166;
t166=t110+t115;
int_v_list320[19]=t166;
t110=t191*t42;
t115=t27*t110;
t196=t191*t134;
int_v_list120[6]=t196;
t199=t6*t196;
t196=t199+t115;
t115=t191*t239;
t199=t115+t196;
int_v_list320[18]=t199;
t115=t209*t15;
t15=t12*t115;
t196=t209*t20;
int_v_list120[5]=t196;
t214=int_v_oo2zeta12*t196;
t239=t214+t15;
t15=t191*t26;
t26=t15+t239;
int_v_list320[17]=t26;
t15=t209*t49;
t49=t12*t15;
t214=t191*t141;
t239=t1*t214;
t255=t239+t49;
t49=t209*t52;
int_v_list120[4]=t49;
t239=int_v_oo2zeta12*t49;
t260=t239+t255;
t239=t191*t247;
t247=t239+t260;
int_v_list320[16]=t247;
t239=t209*t77;
t77=t182+t239;
t182=t12*t77;
t239=t209*t80;
t255=t109+t239;
int_v_list120[3]=t255;
t109=int_v_oo2zeta12*t255;
t239=t109+t182;
t109=t191*t117;
t117=t109+t239;
int_v_list320[15]=t117;
t109=t191*t93;
t182=t209*int_v_list003[0];
t239=t1*t182;
t260=t239+t109;
t109=t9*t260;
t268=t209*t99;
t99=t12*t268;
t270=t99+t109;
t99=t209*t102;
int_v_list120[2]=t99;
t109=int_v_oo2zeta12*t99;
t271=t109+t270;
t109=t191*t161;
t161=t109+t271;
int_v_list320[14]=t161;
t109=t191*t253;
t270=t1*t109;
t271=t209*t128;
t128=t159+t271;
t159=t12*t128;
t271=t159+t270;
t159=t209*t131;
t270=t169+t159;
int_v_list120[1]=t270;
t159=int_v_oo2zeta12*t270;
t169=t159+t271;
t159=t191*t164;
t164=t159+t169;
int_v_list320[13]=t164;
t159=t9*t129;
t169=t209*t42;
t42=t169+t159;
t159=t12*t42;
t169=t9*t132;
t271=t209*t134;
t272=t271+t169;
int_v_list120[0]=t272;
t169=int_v_oo2zeta12*t272;
t271=t169+t159;
t159=t191*t74;
t74=t159+t271;
int_v_list320[12]=t74;
t159=t191*t200;
int_v_list320[11]=t159;
t169=t191*t50;
t271=t209*t141;
t141=t241+t271;
t241=t1*t141;
t271=t241+t169;
int_v_list320[10]=t271;
t169=t191*t75;
int_v_list320[9]=t169;
t273=t209*t93;
t93=t140+t273;
t140=t9*t93;
t273=t191*t85;
t280=t273+t140;
int_v_list320[8]=t280;
t140=t176+t239;
t176=t187+t140;
t140=t209*t253;
t187=t140+t176;
t140=t1*t187;
t176=t191*t119;
t239=t176+t140;
int_v_list320[7]=t239;
t140=t191*t89;
int_v_list320[6]=t140;
t176=t27*t115;
t253=t6*t196;
t196=t253+t176;
t176=t209*t200;
t200=t176+t196;
int_v_list320[5]=t200;
t176=t27*t15;
t196=t6*t49;
t49=t196+t176;
t176=t209*t50;
t50=t176+t49;
int_v_list320[4]=t50;
t49=t27*t77;
t176=t241+t49;
t49=t6*t255;
t196=t49+t176;
t49=t209*t75;
t176=t49+t196;
int_v_list320[3]=t176;
t49=t27*t268;
t196=t6*t99;
t99=t196+t49;
t49=t209*t85;
t85=t49+t99;
int_v_list320[2]=t85;
t49=t27*t128;
t99=t1*t93;
t196=t99+t49;
t49=t6*t270;
t99=t49+t196;
t49=t209*t119;
t119=t49+t99;
int_v_list320[1]=t119;
t49=t9*t187;
t99=t27*t42;
t196=t99+t49;
t49=t6*t272;
t99=t49+t196;
t49=t209*t89;
t196=t49+t99;
int_v_list320[0]=t196;
t49=t12*int_v_list002[0];
t99=int_v_oo2zeta12*int_v_list001[0];
t241=t99+t49;
t49=t4*t14;
t99=t49+t241;
t49=t1*t99;
t99=t1*int_v_list002[0];
t253=t4*t16;
t255=t253+t99;
t253=t27*t255;
t270=t253+t49;
t253=t1*int_v_list001[0];
t272=t4*t21;
t273=t272+t253;
double**restrictxx int_v_list11=int_v_list1[1];
double*restrictxx int_v_list110=int_v_list11[0];
int_v_list110[8]=t273;
t272=t6*t273;
t281=t272+t270;
t270=t4*t122;
t272=t270+t281;
double**restrictxx int_v_list31=int_v_list3[1];
double*restrictxx int_v_list310=int_v_list31[0];
int_v_list310[29]=t272;
t270=t4*t100;
t281=t27*t270;
t282=t4*t103;
int_v_list110[7]=t282;
t283=t6*t282;
t284=t283+t281;
t281=t4*t154;
t283=t281+t284;
int_v_list310[28]=t283;
t281=t4*t129;
t284=t27*t281;
t285=t4*t132;
int_v_list110[6]=t285;
t286=t6*t285;
t287=t286+t284;
t284=t4*t195;
t286=t284+t287;
int_v_list310[27]=t286;
t284=t191*t122;
int_v_list310[26]=t284;
t287=t191*t154;
t288=t49+t287;
int_v_list310[25]=t288;
t287=t191*t195;
int_v_list310[24]=t287;
t289=t209*t122;
int_v_list310[23]=t289;
t290=t209*t154;
int_v_list310[22]=t290;
t154=t209*t195;
t195=t49+t154;
int_v_list310[21]=t195;
t49=t12*t255;
t154=int_v_oo2zeta12*t273;
t273=t154+t49;
t49=t191*t108;
t108=t49+t273;
int_v_list310[20]=t108;
t49=t191*t14;
t154=t1*t49;
t49=t12*t270;
t291=t49+t154;
t154=int_v_oo2zeta12*t282;
t282=t154+t291;
t291=t191*t269;
t269=t291+t282;
int_v_list310[19]=t269;
t282=t12*t281;
t291=int_v_oo2zeta12*t285;
t285=t291+t282;
t292=t191*t250;
t250=t292+t285;
int_v_list310[18]=t250;
t285=t191*t274;
int_v_list310[17]=t285;
t292=t209*t14;
t14=t1*t292;
t292=t191*t277;
t293=t292+t14;
int_v_list310[16]=t293;
t292=t191*t67;
int_v_list310[15]=t292;
t294=t209*t274;
t274=t273+t294;
int_v_list310[14]=t274;
t273=t154+t49;
t49=t209*t277;
t154=t49+t273;
int_v_list310[13]=t154;
t49=t282+t14;
t14=t291+t49;
t49=t209*t67;
t67=t49+t14;
int_v_list310[12]=t67;
t14=t191*t16;
t49=t27*t14;
t273=t191*t21;
int_v_list110[5]=t273;
t277=t6*t273;
t273=t277+t49;
t49=t191*t113;
t113=t49+t273;
int_v_list310[11]=t113;
t49=t191*t100;
t273=t99+t49;
t49=t27*t273;
t277=t191*t47;
t47=t241+t277;
t277=t1*t47;
t47=t277+t49;
t49=t191*t103;
t277=t253+t49;
int_v_list110[4]=t277;
t49=t6*t277;
t277=t49+t47;
t47=t191*t201;
t49=t47+t277;
int_v_list310[10]=t49;
t47=t191*t129;
t201=t27*t47;
t277=t191*t132;
int_v_list110[3]=t277;
t282=t6*t277;
t277=t282+t201;
t201=t191*t43;
t43=t201+t277;
int_v_list310[9]=t43;
t201=t209*t16;
t16=t12*t201;
t277=t209*t21;
int_v_list110[2]=t277;
t282=int_v_oo2zeta12*t277;
t291=t282+t16;
t16=t191*t214;
t214=t16+t291;
int_v_list310[8]=t214;
t16=t209*t100;
t100=t12*t16;
t282=t191*t182;
t291=t1*t282;
t282=t291+t100;
t100=t209*t103;
int_v_list110[1]=t100;
t291=int_v_oo2zeta12*t100;
t294=t291+t282;
t282=t191*t260;
t260=t282+t294;
int_v_list310[7]=t260;
t282=t209*t129;
t129=t99+t282;
t99=t12*t129;
t282=t209*t132;
t291=t253+t282;
int_v_list110[0]=t291;
t253=int_v_oo2zeta12*t291;
t282=t253+t99;
t99=t191*t109;
t109=t99+t282;
int_v_list310[6]=t109;
t99=t191*t141;
int_v_list310[5]=t99;
t253=t191*t93;
t282=t209*t182;
t182=t241+t282;
t241=t1*t182;
t182=t241+t253;
int_v_list310[4]=t182;
t253=t191*t187;
int_v_list310[3]=t253;
t282=t27*t201;
t294=t6*t277;
t277=t294+t282;
t282=t209*t141;
t141=t282+t277;
int_v_list310[2]=t141;
t277=t27*t16;
t282=t6*t100;
t100=t282+t277;
t277=t209*t93;
t93=t277+t100;
int_v_list310[1]=t93;
t100=t27*t129;
t27=t241+t100;
t100=t6*t291;
t6=t100+t27;
t27=t209*t187;
t100=t27+t6;
int_v_list310[0]=t100;
t6=t18*t136;
t27=t12*t34;
t34=t27+t6;
t6=t28*t21;
t241=t3*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t277=t5*int_v_list000[0];
t282=t277+t241;
t241=t30*t282;
t277=t241+t6;
t6=t3*t20;
t241=t6+t277;
t6=t11*int_v_list001[0];
t277=int_v_oo2zeta34*int_v_list000[0];
t291=t277+t6;
t6=t3*t21;
t3=t6+t291;
t6=t5*t282;
t277=t6+t3;
t3=t5*t277;
t5=t3+t241;
t3=int_v_oo2zeta12*t5;
t5=t3+t34;
t6=t4*t31;
t34=t6+t5;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list23=int_v_list2[3];
double*restrictxx int_v_list230=int_v_list23[0];
int_v_list230[59]=t34;
t5=t35*t22;
t6=t9*t255;
t241=t12*t20;
t294=t241+t6;
t6=int_v_oo2zeta12*t277;
t295=t6+t294;
t294=t4*t136;
t296=t294+t295;
double**restrictxx int_v_list22=int_v_list2[2];
double*restrictxx int_v_list220=int_v_list22[0];
int_v_list220[35]=t296;
t294=t44*t296;
t295=t294+t5;
int_v_list230[58]=t295;
t5=t64*t22;
t22=t72*t296;
t294=t22+t5;
int_v_list230[57]=t294;
t5=t1*t243;
t22=t12*t118;
t118=t22+t5;
t296=t11*t21;
t297=int_v_oo2zeta34*t282;
t298=t297+t296;
t296=t35*t52;
t297=t296+t298;
t296=t35*t21;
t299=t44*t282;
t300=t299+t296;
t296=t44*t300;
t299=t296+t297;
t296=int_v_oo2zeta12*t299;
t297=t296+t118;
t118=t4*t111;
t299=t118+t297;
int_v_list230[56]=t299;
t118=t35*t84;
t84=t64*t122;
t297=t4*int_v_list002[0];
t301=t1*t297;
t297=t12*t21;
t302=t297+t301;
t303=int_v_oo2zeta12*t282;
t304=t303+t302;
t302=t4*t255;
t305=t302+t304;
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t305;
t302=t72*t305;
t304=t302+t84;
int_v_list220[33]=t304;
t84=t44*t304;
t302=t84+t118;
int_v_list230[55]=t302;
t84=t1*t254;
t118=t12*t155;
t155=t118+t84;
t304=t64*t80;
t306=t298+t304;
t298=t64*t21;
t21=t72*t282;
t282=t21+t298;
t21=t72*t282;
t298=t21+t306;
t21=int_v_oo2zeta12*t298;
t298=t21+t155;
t155=t4*t153;
t304=t155+t298;
int_v_list230[54]=t304;
t155=t12*t167;
t167=t28*t103;
t298=t35*int_v_list001[0];
t306=t44*int_v_list000[0];
t307=t306+t298;
t298=t30*t307;
t306=t298+t167;
t167=t35*t102;
t298=t167+t306;
t167=t35*t103;
t306=t291+t167;
t167=t44*t307;
t308=t167+t306;
t167=t44*t308;
t306=t167+t298;
t167=int_v_oo2zeta12*t306;
t298=t167+t155;
t306=t4*t125;
t309=t306+t298;
int_v_list230[53]=t309;
t306=t12*t177;
t177=t11*t132;
t11=t64*int_v_list001[0];
t310=t72*int_v_list000[0];
t311=t310+t11;
t11=int_v_oo2zeta34*t311;
t310=t11+t177;
t11=t35*t131;
t177=t11+t310;
t11=t35*t132;
t310=t44*t311;
t312=t310+t11;
t11=t44*t312;
t310=t11+t177;
t11=int_v_oo2zeta12*t310;
t177=t11+t306;
t310=t4*t168;
t313=t310+t177;
int_v_list230[52]=t313;
t177=t12*t188;
t188=t35*t134;
t310=t64*t132;
t314=t291+t310;
t291=t72*t311;
t310=t291+t314;
t291=t44*t310;
t314=t291+t188;
t188=int_v_oo2zeta12*t314;
t291=t188+t177;
t314=t4*t178;
t315=t314+t291;
int_v_list230[51]=t315;
t291=t12*t197;
t197=t28*t132;
t28=t30*t311;
t30=t28+t197;
t28=t64*t134;
t197=t28+t30;
t28=t72*t310;
t30=t28+t197;
t28=int_v_oo2zeta12*t30;
t30=t28+t291;
t197=t4*t183;
t314=t197+t30;
int_v_list230[50]=t314;
t197=t191*t31;
int_v_list230[49]=t197;
t316=t1*t136;
t317=t191*t58;
t318=t317+t316;
int_v_list230[48]=t318;
t317=t191*t86;
int_v_list230[47]=t317;
t319=t191*t111;
t320=t9*t170;
t321=t320+t319;
int_v_list230[46]=t321;
t319=t1*t236;
t320=t191*t139;
t322=t320+t319;
int_v_list230[45]=t322;
t319=t191*t153;
int_v_list230[44]=t319;
t320=t18*t243;
t323=t191*t125;
t324=t323+t320;
int_v_list230[43]=t324;
t320=t9*t249;
t323=t191*t168;
t325=t323+t320;
int_v_list230[42]=t325;
t323=t191*t178;
t326=t84+t323;
int_v_list230[41]=t326;
t84=t191*t183;
int_v_list230[40]=t84;
t323=t209*t31;
int_v_list230[39]=t323;
t31=t209*t58;
int_v_list230[38]=t31;
t58=t209*t86;
t86=t316+t58;
int_v_list230[37]=t86;
t58=t209*t111;
int_v_list230[36]=t58;
t111=t209*t139;
t139=t1*t170;
t316=t139+t111;
int_v_list230[35]=t316;
t111=t209*t153;
t139=t9*t236;
t153=t139+t111;
int_v_list230[34]=t153;
t111=t209*t125;
int_v_list230[33]=t111;
t125=t209*t168;
t139=t5+t125;
int_v_list230[32]=t139;
t5=t209*t178;
t125=t320+t5;
int_v_list230[31]=t125;
t5=t18*t254;
t168=t209*t183;
t178=t168+t5;
int_v_list230[30]=t178;
t5=t3+t27;
t3=t191*t23;
t23=t3+t5;
int_v_list230[29]=t23;
t3=t1*t8;
t27=t12*t63;
t63=t27+t3;
t3=t35*t20;
t168=t44*t277;
t183=t168+t3;
t3=int_v_oo2zeta12*t183;
t168=t3+t63;
t63=t191*t124;
t124=t63+t168;
int_v_list230[28]=t124;
t63=t12*t91;
t91=t64*t20;
t20=t72*t277;
t64=t20+t91;
t20=int_v_oo2zeta12*t64;
t64=t20+t63;
t72=t191*t10;
t10=t72+t64;
int_v_list230[27]=t10;
t64=t9*t206;
t72=t22+t64;
t64=t296+t72;
t72=t191*t217;
t91=t72+t64;
int_v_list230[26]=t91;
t64=t9*t57;
t72=t35*t186;
t168=t72+t64;
t64=t12*t80;
t72=int_v_oo2zeta12*t282;
t183=t72+t64;
t186=t191*t57;
t57=t186+t183;
int_v_list220[15]=t57;
t183=t44*t57;
t57=t183+t168;
int_v_list230[25]=t57;
t168=t21+t118;
t183=t191*t25;
t25=t183+t168;
int_v_list230[24]=t25;
t168=t18*t245;
t183=t155+t168;
t155=t167+t183;
t167=t191*t225;
t168=t167+t155;
int_v_list230[23]=t168;
t155=t9*t189;
t167=t306+t155;
t155=t11+t167;
t167=t191*t230;
t183=t167+t155;
int_v_list230[22]=t183;
t155=t1*t110;
t167=t177+t155;
t155=t188+t167;
t167=t191*t242;
t177=t167+t155;
int_v_list230[21]=t177;
t155=t191*t112;
t112=t30+t155;
int_v_list230[20]=t112;
t30=t191*t158;
int_v_list230[19]=t30;
t155=t191*t222;
t167=t1*t115;
t186=t167+t155;
int_v_list230[18]=t186;
t155=t191*t87;
int_v_list230[17]=t155;
t188=t9*t15;
t217=t191*t248;
t225=t217+t188;
int_v_list230[16]=t225;
t188=t1*t77;
t217=t191*t251;
t230=t217+t188;
int_v_list230[15]=t230;
t188=t191*t152;
int_v_list230[14]=t188;
t217=t18*t268;
t242=t191*t107;
t251=t242+t217;
int_v_list230[13]=t251;
t217=t9*t128;
t242=t191*t174;
t277=t242+t217;
int_v_list230[12]=t277;
t217=t1*t42;
t242=t191*t185;
t185=t242+t217;
int_v_list230[11]=t185;
t217=t191*t194;
int_v_list230[10]=t217;
t242=t209*t158;
t158=t5+t242;
int_v_list230[9]=t158;
t5=t3+t27;
t3=t209*t222;
t27=t3+t5;
int_v_list230[8]=t27;
t3=t63+t167;
t5=t20+t3;
t3=t209*t87;
t20=t3+t5;
int_v_list230[7]=t20;
t3=t296+t22;
t5=t209*t248;
t22=t5+t3;
int_v_list230[6]=t22;
t3=t35*t75;
t5=t1*t201;
t63=t64+t5;
t64=t72+t63;
t63=t209*t77;
t72=t63+t64;
int_v_list220[3]=t72;
t63=t44*t72;
t64=t63+t3;
int_v_list230[5]=t64;
t3=t9*t77;
t63=t118+t3;
t3=t21+t63;
t21=t209*t152;
t63=t21+t3;
int_v_list230[4]=t63;
t3=t209*t107;
t21=t298+t3;
int_v_list230[3]=t21;
t3=t1*t268;
t72=t306+t3;
t3=t11+t72;
t11=t209*t174;
t72=t11+t3;
int_v_list230[2]=t72;
t3=t35*t89;
t11=t9*t129;
t75=t12*t134;
t87=t75+t11;
t11=int_v_oo2zeta12*t310;
t89=t11+t87;
t87=t209*t42;
t107=t87+t89;
int_v_list220[0]=t107;
t87=t44*t107;
t89=t87+t3;
int_v_list230[1]=t89;
t3=t18*t42;
t18=t291+t3;
t3=t28+t18;
t18=t209*t194;
t28=t18+t3;
int_v_list230[0]=t28;
t3=t35*t122;
t18=t44*t305;
t87=t18+t3;
int_v_list220[34]=t87;
t3=t12*t102;
t18=int_v_oo2zeta12*t308;
t102=t18+t3;
t107=t4*t243;
t118=t107+t102;
int_v_list220[32]=t118;
t107=t12*t131;
t122=int_v_oo2zeta12*t312;
t131=t122+t107;
t134=t4*t249;
t152=t134+t131;
int_v_list220[31]=t152;
t131=t11+t75;
t11=t4*t254;
t75=t11+t131;
int_v_list220[30]=t75;
t11=t191*t136;
int_v_list220[29]=t11;
t134=t1*t255;
t167=t191*t170;
t174=t167+t134;
int_v_list220[28]=t174;
t167=t191*t236;
int_v_list220[27]=t167;
t194=t9*t270;
t222=t191*t243;
t242=t222+t194;
int_v_list220[26]=t242;
t194=t191*t249;
t222=t1*t281;
t248=t222+t194;
int_v_list220[25]=t248;
t194=t191*t254;
int_v_list220[24]=t194;
t222=t209*t136;
int_v_list220[23]=t222;
t136=t209*t170;
int_v_list220[22]=t136;
t170=t209*t236;
t236=t134+t170;
int_v_list220[21]=t236;
t134=t209*t243;
int_v_list220[20]=t134;
t170=t209*t249;
t243=t1*t270;
t249=t243+t170;
int_v_list220[19]=t249;
t170=t9*t281;
t243=t209*t254;
t254=t243+t170;
int_v_list220[18]=t254;
t170=t6+t241;
t6=t191*t8;
t8=t6+t170;
int_v_list220[17]=t8;
t6=t1*t14;
t241=t12*t52;
t52=t241+t6;
t6=int_v_oo2zeta12*t300;
t243=t6+t52;
t52=t191*t206;
t206=t52+t243;
int_v_list220[16]=t206;
t52=t9*t273;
t243=t3+t52;
t3=t18+t243;
t18=t191*t245;
t52=t18+t3;
int_v_list220[14]=t52;
t3=t1*t47;
t18=t107+t3;
t3=t122+t18;
t18=t191*t189;
t107=t18+t3;
int_v_list220[13]=t107;
t3=t191*t110;
t18=t131+t3;
int_v_list220[12]=t18;
t3=t191*t115;
int_v_list220[11]=t3;
t110=t191*t15;
t122=t5+t110;
int_v_list220[10]=t122;
t5=t191*t77;
int_v_list220[9]=t5;
t77=t9*t16;
t9=t191*t268;
t110=t9+t77;
int_v_list220[8]=t110;
t9=t1*t129;
t77=t191*t128;
t128=t77+t9;
int_v_list220[7]=t128;
t9=t191*t42;
int_v_list220[6]=t9;
t42=t209*t115;
t77=t170+t42;
int_v_list220[5]=t77;
t42=t6+t241;
t6=t209*t15;
t15=t6+t42;
int_v_list220[4]=t15;
t6=t209*t268;
t42=t102+t6;
int_v_list220[2]=t42;
t6=t35*t187;
t35=t209*int_v_list002[0];
t102=t1*t35;
t35=t12*t132;
t115=t35+t102;
t131=int_v_oo2zeta12*t311;
t132=t131+t115;
t115=t209*t129;
t170=t115+t132;
int_v_list210[0]=t170;
t115=t44*t170;
t44=t115+t6;
int_v_list220[1]=t44;
t6=t12*t103;
t12=int_v_oo2zeta12*t307;
t103=t12+t6;
t115=t4*t270;
t132=t115+t103;
int_v_list210[16]=t132;
t115=t131+t35;
t35=t4*t281;
t4=t35+t115;
int_v_list210[15]=t4;
t35=t191*t255;
int_v_list210[14]=t35;
t131=t191*t270;
t170=t301+t131;
int_v_list210[13]=t170;
t131=t191*t281;
int_v_list210[12]=t131;
t187=t209*t255;
int_v_list210[11]=t187;
t189=t209*t270;
int_v_list210[10]=t189;
t241=t209*t281;
t243=t301+t241;
int_v_list210[9]=t243;
t241=t303+t297;
t245=t191*t14;
t14=t245+t241;
int_v_list210[8]=t14;
t245=t191*int_v_list002[0];
t255=t1*t245;
t245=t6+t255;
t6=t12+t245;
t12=t191*t273;
t245=t12+t6;
int_v_list210[7]=t245;
t6=t191*t47;
t12=t115+t6;
int_v_list210[6]=t12;
t6=t191*t201;
int_v_list210[5]=t6;
t47=t191*t16;
t115=t102+t47;
int_v_list210[4]=t115;
t47=t191*t129;
int_v_list210[3]=t47;
t102=t209*t201;
t129=t241+t102;
int_v_list210[2]=t129;
t102=t209*t16;
t16=t103+t102;
int_v_list210[1]=t16;
t102=t1*t80;
t1=t191*t142;
t80=t1+t102;
int_v_list130[15]=t80;
return 1;}
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i1322.cc������������������������������������������������������0000644�0013352�0000144�00000054320�07713556646�020133� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i1322(){
/* the cost is 1260 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
double t125;
double t126;
double t127;
double t128;
double t129;
double t130;
double t131;
double t132;
double t133;
double t134;
double t135;
double t136;
double t137;
double t138;
double t139;
double t140;
double t141;
double t142;
double t143;
double t144;
double t145;
double t146;
double t147;
double t148;
double t149;
double t150;
double t151;
double t152;
double t153;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=int_v_p120-int_v_r10;
double*restrictxx int_v_list002=int_v_list00[2];
t4=t3*int_v_list002[0];
t5=t4+t2;
t2=0.5*int_v_ooze;
t4=t2*t5;
t5=int_v_W0-int_v_p340;
t6=t5*int_v_list003[0];
t7=int_v_p340-int_v_r30;
t8=t7*int_v_list002[0];
t9=t8+t6;
t6=int_v_zeta34*int_v_ooze;
t8=int_v_oo2zeta12*t6;
t6=(-1)*t8;
t8=t6*t9;
t10=t8+t4;
t11=t5*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t12=t7*int_v_list001[0];
t13=t12+t11;
t11=int_v_oo2zeta12*t13;
t12=t11+t10;
t10=t2*int_v_list003[0];
double*restrictxx int_v_list004=int_v_list00[4];
t14=t5*int_v_list004[0];
t15=t7*int_v_list003[0];
t16=t15+t14;
t14=t1*t16;
t15=t14+t10;
t14=t3*t9;
t17=t14+t15;
t14=t1*t17;
t15=t14+t12;
t12=t2*int_v_list002[0];
t14=t1*t9;
t18=t14+t12;
t14=t3*t13;
t19=t14+t18;
t14=t3*t19;
t18=t14+t15;
t14=int_v_ooze*2;
t15=0.5*t14;
t20=t15*t18;
t21=t15*t9;
t22=int_v_zeta12*int_v_ooze;
t23=int_v_oo2zeta34*t22;
t22=t23*(-1);
t23=t22*int_v_list003[0];
t24=int_v_oo2zeta34*int_v_list002[0];
t25=t24+t23;
t23=t5*t16;
t24=t23+t25;
t23=t7*t9;
t26=t23+t24;
t23=t1*t26;
t24=t23+t21;
t21=t22*int_v_list002[0];
t23=int_v_oo2zeta34*int_v_list001[0];
t27=t23+t21;
t21=t5*t9;
t23=t21+t27;
t21=t7*t13;
t28=t21+t23;
t21=t3*t28;
t23=t21+t24;
t21=int_v_zeta34*t14;
t14=int_v_oo2zeta12*t21;
t21=(-1)*t14;
t14=t21*t23;
t24=t14+t20;
t14=t15*t13;
t20=t1*t28;
t29=t20+t14;
t14=t22*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t20=int_v_oo2zeta34*int_v_list000[0];
t30=t20+t14;
t14=t5*t13;
t20=t14+t30;
t14=t5*int_v_list001[0];
t31=t7*int_v_list000[0];
t32=t31+t14;
t14=t7*t32;
t31=t14+t20;
t14=t3*t31;
t20=t14+t29;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list12=int_v_list1[2];
double*restrictxx int_v_list120=int_v_list12[0];
int_v_list120[17]=t20;
t14=int_v_oo2zeta12*2;
t29=t14*t20;
t33=t29+t24;
t24=t15*t17;
t29=t6*t26;
t34=t29+t24;
t24=int_v_oo2zeta12*t28;
t35=t24+t34;
t34=t15*t16;
t36=t22*int_v_list004[0];
t22=int_v_oo2zeta34*int_v_list003[0];
t37=t22+t36;
double*restrictxx int_v_list005=int_v_list00[5];
t22=t5*int_v_list005[0];
t36=t7*int_v_list004[0];
t38=t36+t22;
t22=t5*t38;
t5=t22+t37;
t22=t7*t16;
t7=t22+t5;
t5=t1*t7;
t22=t5+t34;
t5=t3*t26;
t34=t5+t22;
t5=t1*t34;
t22=t5+t35;
t5=t3*t23;
t35=t5+t22;
t5=t1*t35;
t22=t5+t33;
t5=t15*t19;
t33=t6*t28;
t36=t33+t5;
t5=int_v_oo2zeta12*t31;
t39=t5+t36;
t36=t1*t23;
t40=t36+t39;
t36=t3*t20;
t39=t36+t40;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list22=int_v_list2[2];
double*restrictxx int_v_list220=int_v_list22[0];
int_v_list220[35]=t39;
t36=t3*t39;
t40=t36+t22;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list32=int_v_list3[2];
double*restrictxx int_v_list320=int_v_list32[0];
int_v_list320[59]=t40;
t22=int_v_W2-int_v_p342;
t36=t22*int_v_list003[0];
t41=int_v_p342-int_v_r32;
t42=t41*int_v_list002[0];
t43=t42+t36;
t36=t6*t43;
t42=t22*int_v_list002[0];
t44=t41*int_v_list001[0];
t45=t44+t42;
t42=int_v_oo2zeta12*t45;
t44=t42+t36;
t46=t22*int_v_list004[0];
t47=t41*int_v_list003[0];
t48=t47+t46;
t46=t1*t48;
t47=t3*t43;
t49=t47+t46;
t46=t1*t49;
t47=t46+t44;
t46=t1*t43;
t50=t3*t45;
t51=t50+t46;
t46=t3*t51;
t50=t46+t47;
t46=t2*t50;
t47=t22*t17;
t52=t41*t19;
t53=t52+t47;
t47=t21*t53;
t52=t47+t46;
t47=t2*t45;
t54=t22*t9;
t55=t41*t13;
t56=t55+t54;
t54=t1*t56;
t55=t54+t47;
t54=t22*t13;
t57=t41*t32;
t58=t57+t54;
t54=t3*t58;
t57=t54+t55;
int_v_list120[16]=t57;
t54=t14*t57;
t55=t54+t52;
t52=t2*t49;
t54=t22*t16;
t59=t41*t9;
t60=t59+t54;
t54=t6*t60;
t59=t54+t52;
t61=int_v_oo2zeta12*t56;
t62=t61+t59;
t59=t2*t48;
t63=t22*t38;
t64=t41*t16;
t65=t64+t63;
t63=t1*t65;
t64=t63+t59;
t63=t3*t60;
t66=t63+t64;
t63=t1*t66;
t64=t63+t62;
t62=t3*t53;
t63=t62+t64;
t62=t1*t63;
t64=t62+t55;
t55=t2*t51;
t62=t6*t56;
t67=t62+t55;
t68=int_v_oo2zeta12*t58;
t69=t68+t67;
t67=t1*t53;
t70=t67+t69;
t67=t3*t57;
t69=t67+t70;
int_v_list220[34]=t69;
t67=t3*t69;
t70=t67+t64;
int_v_list320[58]=t70;
t64=int_v_W1-int_v_p341;
t67=t64*int_v_list003[0];
t71=int_v_p341-int_v_r31;
t72=t71*int_v_list002[0];
t73=t72+t67;
t67=t6*t73;
t72=t71*int_v_list001[0];
t74=t64*int_v_list002[0];
t75=t74+t72;
t72=int_v_oo2zeta12*t75;
t74=t72+t67;
t76=t64*int_v_list004[0];
t77=t71*int_v_list003[0];
t78=t77+t76;
t76=t1*t78;
t77=t3*t73;
t79=t77+t76;
t76=t1*t79;
t77=t76+t74;
t76=t1*t73;
t80=t3*t75;
t81=t80+t76;
t76=t3*t81;
t80=t76+t77;
t76=t2*t80;
t77=t64*t17;
t82=t71*t19;
t83=t82+t77;
t77=t21*t83;
t82=t77+t76;
t77=t2*t75;
t84=t64*t9;
t85=t71*t13;
t86=t85+t84;
t84=t1*t86;
t85=t84+t77;
t84=t64*t13;
t87=t71*t32;
t32=t87+t84;
t84=t3*t32;
t87=t84+t85;
int_v_list120[15]=t87;
t84=t14*t87;
t85=t84+t82;
t82=t2*t79;
t84=t64*t16;
t88=t71*t9;
t89=t88+t84;
t84=t6*t89;
t88=t84+t82;
t90=int_v_oo2zeta12*t86;
t91=t90+t88;
t88=t2*t78;
t92=t64*t38;
t38=t71*t16;
t93=t38+t92;
t38=t1*t93;
t92=t38+t88;
t38=t3*t89;
t94=t38+t92;
t38=t1*t94;
t92=t38+t91;
t38=t3*t83;
t91=t38+t92;
t38=t1*t91;
t92=t38+t85;
t38=t2*t81;
t85=t6*t86;
t95=t85+t38;
t96=int_v_oo2zeta12*t32;
t97=t96+t95;
t95=t1*t83;
t98=t95+t97;
t95=t3*t87;
t97=t95+t98;
int_v_list220[33]=t97;
t95=t3*t97;
t98=t95+t92;
int_v_list320[57]=t98;
t92=t22*t48;
t95=t25+t92;
t92=t41*t43;
t99=t92+t95;
t92=t1*t99;
t95=t22*t43;
t100=t27+t95;
t95=t41*t45;
t101=t95+t100;
t95=t3*t101;
t100=t95+t92;
t92=t21*t100;
t95=t1*t101;
t102=t22*t45;
t103=t30+t102;
t102=t22*int_v_list001[0];
t104=t41*int_v_list000[0];
t105=t104+t102;
t102=t41*t105;
t104=t102+t103;
t102=t3*t104;
t103=t102+t95;
int_v_list120[14]=t103;
t95=t14*t103;
t102=t95+t92;
t92=t6*t99;
t95=int_v_oo2zeta12*t101;
t105=t95+t92;
t106=t22*int_v_list005[0];
t107=t41*int_v_list004[0];
t108=t107+t106;
t106=t22*t108;
t107=t37+t106;
t106=t41*t48;
t108=t106+t107;
t106=t1*t108;
t107=t3*t99;
t109=t107+t106;
t106=t1*t109;
t107=t106+t105;
t106=t3*t100;
t110=t106+t107;
t106=t1*t110;
t107=t106+t102;
t102=t6*t101;
t106=int_v_oo2zeta12*t104;
t111=t106+t102;
t112=t1*t100;
t113=t112+t111;
t112=t3*t103;
t114=t112+t113;
int_v_list220[32]=t114;
t112=t3*t114;
t113=t112+t107;
int_v_list320[56]=t113;
t107=t22*t78;
t112=t41*t73;
t115=t112+t107;
t107=t1*t115;
t112=t22*t73;
t116=t41*t75;
t117=t116+t112;
t112=t3*t117;
t116=t112+t107;
t107=t21*t116;
t112=t1*t117;
t118=t22*t75;
t119=t64*int_v_list001[0];
t120=t71*int_v_list000[0];
t121=t120+t119;
t119=t41*t121;
t120=t119+t118;
t118=t3*t120;
t119=t118+t112;
int_v_list120[13]=t119;
t112=t14*t119;
t118=t112+t107;
t107=t6*t115;
t112=int_v_oo2zeta12*t117;
t122=t112+t107;
t123=t64*int_v_list005[0];
t124=t71*int_v_list004[0];
t125=t124+t123;
t123=t22*t125;
t124=t41*t78;
t126=t124+t123;
t123=t1*t126;
t124=t3*t115;
t127=t124+t123;
t123=t1*t127;
t124=t123+t122;
t122=t3*t116;
t123=t122+t124;
t122=t1*t123;
t124=t122+t118;
t118=t6*t117;
t122=int_v_oo2zeta12*t120;
t128=t122+t118;
t129=t1*t116;
t130=t129+t128;
t128=t3*t119;
t129=t128+t130;
int_v_list220[31]=t129;
t128=t3*t129;
t130=t128+t124;
int_v_list320[55]=t130;
t124=t64*t78;
t128=t25+t124;
t25=t71*t73;
t124=t25+t128;
t25=t1*t124;
t128=t64*t73;
t131=t27+t128;
t27=t71*t75;
t128=t27+t131;
t27=t3*t128;
t131=t27+t25;
t25=t21*t131;
t27=t1*t128;
t132=t64*t75;
t133=t30+t132;
t30=t71*t121;
t121=t30+t133;
t30=t3*t121;
t132=t30+t27;
int_v_list120[12]=t132;
t27=t14*t132;
t30=t27+t25;
t25=t6*t124;
t27=int_v_oo2zeta12*t128;
t133=t27+t25;
t134=t64*t125;
t64=t37+t134;
t37=t71*t78;
t71=t37+t64;
t37=t1*t71;
t64=t3*t124;
t125=t64+t37;
t37=t1*t125;
t64=t37+t133;
t37=t3*t131;
t134=t37+t64;
t37=t1*t134;
t64=t37+t30;
t30=t6*t128;
t37=int_v_oo2zeta12*t121;
t135=t37+t30;
t136=t1*t131;
t1=t136+t135;
t136=t3*t132;
t137=t136+t1;
int_v_list220[30]=t137;
t1=t3*t137;
t3=t1+t64;
int_v_list320[54]=t3;
t1=int_v_W2-int_v_p122;
t64=t1*t35;
t136=int_v_p122-int_v_r12;
t138=t136*t39;
t139=t138+t64;
int_v_list320[53]=t139;
t64=t2*t18;
t18=t1*t63;
t138=t18+t64;
t18=t136*t69;
t140=t18+t138;
int_v_list320[52]=t140;
t18=t1*t91;
t138=t136*t97;
t141=t138+t18;
int_v_list320[51]=t141;
t18=t15*t50;
t50=t1*t110;
t138=t50+t18;
t18=t136*t114;
t50=t18+t138;
int_v_list320[50]=t50;
t18=t1*t123;
t138=t76+t18;
t18=t136*t129;
t76=t18+t138;
int_v_list320[49]=t76;
t18=t1*t134;
t138=t136*t137;
t142=t138+t18;
int_v_list320[48]=t142;
t18=int_v_W1-int_v_p121;
t138=t35*t18;
t35=int_v_p121-int_v_r11;
t143=t35*t39;
t39=t143+t138;
int_v_list320[47]=t39;
t138=t18*t63;
t63=t35*t69;
t69=t63+t138;
int_v_list320[46]=t69;
t63=t18*t91;
t91=t64+t63;
t63=t35*t97;
t64=t63+t91;
int_v_list320[45]=t64;
t63=t18*t110;
t91=t35*t114;
t97=t91+t63;
int_v_list320[44]=t97;
t63=t18*t123;
t91=t46+t63;
t46=t35*t129;
t63=t46+t91;
int_v_list320[43]=t63;
t46=t15*t80;
t80=t18*t134;
t91=t80+t46;
t46=t35*t137;
t80=t46+t91;
int_v_list320[42]=t80;
t46=t6*t23;
t91=int_v_oo2zeta12*t20;
t110=t91+t46;
t46=t1*t34;
t91=t136*t23;
t114=t91+t46;
t46=t1*t114;
t91=t46+t110;
t46=t1*t23;
t114=t136*t20;
t123=t114+t46;
int_v_list220[29]=t123;
t46=t136*t123;
t114=t46+t91;
int_v_list320[41]=t114;
t46=t1*t17;
t91=t136*t19;
t123=t91+t46;
t46=t2*t123;
t91=t6*t53;
t123=t91+t46;
t46=int_v_oo2zeta12*t57;
t129=t46+t123;
t123=t2*t17;
t134=t1*t66;
t137=t134+t123;
t134=t136*t53;
t138=t134+t137;
t134=t1*t138;
t137=t134+t129;
t129=t2*t19;
t134=t1*t53;
t138=t134+t129;
t134=t136*t57;
t143=t134+t138;
int_v_list220[28]=t143;
t134=t136*t143;
t138=t134+t137;
int_v_list320[40]=t138;
t134=t6*t83;
t137=int_v_oo2zeta12*t87;
t143=t137+t134;
t144=t1*t94;
t145=t136*t83;
t146=t145+t144;
t144=t1*t146;
t145=t144+t143;
t143=t1*t83;
t144=t136*t87;
t146=t144+t143;
int_v_list220[27]=t146;
t143=t136*t146;
t144=t143+t145;
int_v_list320[39]=t144;
t143=t1*t49;
t145=t4+t143;
t143=t136*t51;
t146=t143+t145;
t143=t15*t146;
t145=t6*t100;
t146=t145+t143;
t143=int_v_oo2zeta12*t103;
t147=t143+t146;
t146=t15*t49;
t148=t1*t109;
t149=t148+t146;
t146=t136*t100;
t148=t146+t149;
t146=t1*t148;
t148=t146+t147;
t146=t15*t51;
t147=t1*t100;
t149=t147+t146;
t146=t136*t103;
t147=t146+t149;
int_v_list220[26]=t147;
t146=t136*t147;
t147=t146+t148;
int_v_list320[38]=t147;
t146=t1*t79;
t148=t136*t81;
t149=t148+t146;
t146=t2*t149;
t148=t6*t116;
t149=t148+t146;
t146=int_v_oo2zeta12*t119;
t150=t146+t149;
t149=t1*t127;
t151=t82+t149;
t82=t136*t116;
t149=t82+t151;
t82=t1*t149;
t149=t82+t150;
t82=t1*t116;
t150=t38+t82;
t38=t136*t119;
t82=t38+t150;
int_v_list220[25]=t82;
t38=t136*t82;
t82=t38+t149;
int_v_list320[37]=t82;
t38=t6*t131;
t149=int_v_oo2zeta12*t132;
t150=t149+t38;
t151=t1*t125;
t152=t136*t131;
t153=t152+t151;
t151=t1*t153;
t152=t151+t150;
t150=t1*t131;
t151=t136*t132;
t153=t151+t150;
int_v_list220[24]=t153;
t150=t136*t153;
t151=t150+t152;
int_v_list320[36]=t151;
t150=t18*t34;
t34=t35*t23;
t152=t34+t150;
t34=t1*t152;
t150=t18*t23;
t23=t35*t20;
t20=t23+t150;
int_v_list220[23]=t20;
t23=t136*t20;
t150=t23+t34;
int_v_list320[35]=t150;
t23=t18*t17;
t17=t35*t19;
t19=t17+t23;
t17=t2*t19;
t19=t18*t66;
t23=t35*t53;
t34=t23+t19;
t19=t1*t34;
t23=t19+t17;
t19=t18*t53;
t53=t35*t57;
t57=t53+t19;
int_v_list220[22]=t57;
t19=t136*t57;
t53=t19+t23;
int_v_list320[34]=t53;
t19=t18*t94;
t23=t123+t19;
t19=t35*t83;
t66=t19+t23;
t19=t1*t66;
t23=t18*t83;
t83=t129+t23;
t23=t35*t87;
t87=t23+t83;
int_v_list220[21]=t87;
t23=t136*t87;
t83=t23+t19;
int_v_list320[33]=t83;
t19=t18*t49;
t23=t35*t51;
t49=t23+t19;
t19=t15*t49;
t23=t18*t109;
t51=t35*t100;
t94=t51+t23;
t23=t1*t94;
t51=t23+t19;
t19=t18*t100;
t23=t35*t103;
t100=t23+t19;
int_v_list220[20]=t100;
t19=t136*t100;
t23=t19+t51;
int_v_list320[32]=t23;
t19=t18*t79;
t51=t4+t19;
t4=t35*t81;
t19=t4+t51;
t4=t2*t19;
t51=t18*t127;
t103=t52+t51;
t51=t35*t116;
t52=t51+t103;
t51=t1*t52;
t103=t51+t4;
t4=t18*t116;
t51=t55+t4;
t4=t35*t119;
t55=t4+t51;
int_v_list220[19]=t55;
t4=t136*t55;
t51=t4+t103;
int_v_list320[31]=t51;
t4=t15*t79;
t79=t18*t125;
t103=t79+t4;
t4=t35*t131;
t79=t4+t103;
t4=t1*t79;
t103=t15*t81;
t81=t18*t131;
t109=t81+t103;
t81=t35*t132;
t103=t81+t109;
int_v_list220[18]=t103;
t81=t136*t103;
t109=t81+t4;
int_v_list320[30]=t109;
t4=t18*t152;
t81=t110+t4;
t4=t35*t20;
t20=t4+t81;
int_v_list320[29]=t20;
t4=t46+t91;
t46=t18*t34;
t34=t46+t4;
t4=t35*t57;
t46=t4+t34;
int_v_list320[28]=t46;
t4=t134+t17;
t17=t137+t4;
t4=t18*t66;
t34=t4+t17;
t4=t35*t87;
t17=t4+t34;
int_v_list320[27]=t17;
t4=t143+t145;
t34=t18*t94;
t57=t34+t4;
t4=t35*t100;
t34=t4+t57;
int_v_list320[26]=t34;
t4=t2*t49;
t49=t148+t4;
t4=t146+t49;
t49=t18*t52;
t52=t49+t4;
t4=t35*t55;
t49=t4+t52;
int_v_list320[25]=t49;
t4=t15*t19;
t19=t38+t4;
t4=t149+t19;
t19=t18*t79;
t38=t19+t4;
t4=t35*t103;
t19=t4+t38;
int_v_list320[24]=t19;
t4=t1*t26;
t38=t136*t28;
t52=t38+t4;
t4=t21*t52;
t38=t1*t28;
t55=t136*t31;
t57=t55+t38;
int_v_list120[11]=t57;
t38=t14*t57;
t55=t38+t4;
t4=t24+t29;
t24=t1*t7;
t29=t136*t26;
t38=t29+t24;
t24=t1*t38;
t29=t24+t4;
t24=t136*t52;
t38=t24+t29;
t24=t1*t38;
t29=t24+t55;
t24=t5+t33;
t5=t1*t52;
t33=t5+t24;
t5=t136*t57;
t38=t5+t33;
int_v_list220[17]=t38;
t5=t136*t38;
t33=t5+t29;
int_v_list320[23]=t33;
t5=t1*t60;
t29=t2*t9;
t38=t29+t5;
t5=t136*t56;
t52=t5+t38;
t5=t21*t52;
t38=t11+t8;
t8=t1*t16;
t11=t136*t9;
t55=t11+t8;
t8=t1*t55;
t11=t8+t38;
t8=t1*t9;
t57=t136*t13;
t66=t57+t8;
t8=t136*t66;
t57=t8+t11;
t8=t2*t57;
t11=t8+t5;
t5=t1*t56;
t8=t2*t13;
t57=t8+t5;
t5=t136*t58;
t79=t5+t57;
int_v_list120[10]=t79;
t5=t14*t79;
t57=t5+t11;
t5=t2*t55;
t11=t54+t5;
t5=t61+t11;
t11=t1*t65;
t55=t2*t16;
t81=t55+t11;
t11=t136*t60;
t87=t11+t81;
t11=t1*t87;
t81=t11+t5;
t5=t136*t52;
t11=t5+t81;
t5=t1*t11;
t11=t5+t57;
t5=t2*t66;
t57=t62+t5;
t5=t68+t57;
t57=t1*t52;
t52=t57+t5;
t5=t136*t79;
t57=t5+t52;
int_v_list220[16]=t57;
t5=t136*t57;
t52=t5+t11;
int_v_list320[22]=t52;
t5=t1*t89;
t11=t136*t86;
t57=t11+t5;
t5=t21*t57;
t11=t1*t86;
t66=t136*t32;
t79=t66+t11;
int_v_list120[9]=t79;
t11=t14*t79;
t66=t11+t5;
t5=t90+t84;
t11=t1*t93;
t81=t136*t89;
t87=t81+t11;
t11=t1*t87;
t81=t11+t5;
t5=t136*t57;
t11=t5+t81;
t5=t1*t11;
t11=t5+t66;
t5=t96+t85;
t66=t1*t57;
t57=t66+t5;
t5=t136*t79;
t66=t5+t57;
int_v_list220[15]=t66;
t5=t136*t66;
t57=t5+t11;
int_v_list320[21]=t57;
t5=t1*int_v_list003[0];
t11=t136*int_v_list002[0];
t66=t11+t5;
t5=t2*t66;
t11=t36+t5;
t5=t42+t11;
t11=t1*t48;
t36=t10+t11;
t11=t136*t43;
t42=t11+t36;
t11=t1*t42;
t36=t11+t5;
t5=t1*t43;
t11=t12+t5;
t5=t136*t45;
t66=t5+t11;
t5=t136*t66;
t11=t5+t36;
t5=t15*t11;
t11=t15*t43;
t36=t1*t99;
t79=t36+t11;
t11=t136*t101;
t36=t11+t79;
t11=t21*t36;
t79=t11+t5;
t5=t15*t45;
t11=t1*t101;
t81=t11+t5;
t5=t136*t104;
t11=t5+t81;
int_v_list120[8]=t11;
t5=t14*t11;
t81=t5+t79;
t5=t15*t42;
t42=t92+t5;
t5=t95+t42;
t42=t15*t48;
t79=t1*t108;
t87=t79+t42;
t42=t136*t99;
t79=t42+t87;
t42=t1*t79;
t79=t42+t5;
t5=t136*t36;
t42=t5+t79;
t5=t1*t42;
t42=t5+t81;
t5=t15*t66;
t66=t102+t5;
t5=t106+t66;
t66=t1*t36;
t36=t66+t5;
t5=t136*t11;
t11=t5+t36;
int_v_list220[14]=t11;
t5=t136*t11;
t11=t5+t42;
int_v_list320[20]=t11;
t5=t1*t78;
t36=t136*t73;
t42=t36+t5;
t5=t1*t42;
t36=t74+t5;
t5=t1*t73;
t66=t136*t75;
t74=t66+t5;
t5=t136*t74;
t66=t5+t36;
t5=t2*t66;
t36=t1*t115;
t66=t2*t73;
t79=t66+t36;
t36=t136*t117;
t66=t36+t79;
t36=t21*t66;
t79=t36+t5;
t5=t1*t117;
t36=t77+t5;
t5=t136*t120;
t77=t5+t36;
int_v_list120[7]=t77;
t5=t14*t77;
t36=t5+t79;
t5=t2*t42;
t42=t107+t5;
t5=t112+t42;
t42=t1*t126;
t79=t88+t42;
t42=t136*t115;
t81=t42+t79;
t42=t1*t81;
t79=t42+t5;
t5=t136*t66;
t42=t5+t79;
t5=t1*t42;
t42=t5+t36;
t5=t2*t74;
t36=t118+t5;
t5=t122+t36;
t36=t1*t66;
t66=t36+t5;
t5=t136*t77;
t36=t5+t66;
int_v_list220[13]=t36;
t5=t136*t36;
t36=t5+t42;
int_v_list320[19]=t36;
t5=t1*t124;
t42=t136*t128;
t66=t42+t5;
t5=t21*t66;
t42=t1*t128;
t74=t136*t121;
t77=t74+t42;
int_v_list120[6]=t77;
t42=t14*t77;
t74=t42+t5;
t5=t1*t71;
t42=t136*t124;
t79=t42+t5;
t5=t1*t79;
t42=t133+t5;
t5=t136*t66;
t79=t5+t42;
t5=t1*t79;
t42=t5+t74;
t5=t1*t66;
t66=t135+t5;
t5=t136*t77;
t74=t5+t66;
int_v_list220[12]=t74;
t5=t136*t74;
t66=t5+t42;
int_v_list320[18]=t66;
t5=t18*t26;
t42=t35*t28;
t74=t42+t5;
t5=t6*t74;
t42=t18*t28;
t28=t35*t31;
t31=t28+t42;
int_v_list120[5]=t31;
t28=int_v_oo2zeta12*t31;
t42=t28+t5;
t5=t18*t7;
t7=t35*t26;
t26=t7+t5;
t5=t1*t26;
t7=t136*t74;
t28=t7+t5;
t5=t1*t28;
t7=t5+t42;
t5=t1*t74;
t28=t136*t31;
t42=t28+t5;
int_v_list220[11]=t42;
t5=t136*t42;
t28=t5+t7;
int_v_list320[17]=t28;
t5=t18*t60;
t7=t35*t56;
t42=t7+t5;
t5=t6*t42;
t7=t18*t16;
t16=t35*t9;
t77=t16+t7;
t7=t1*t77;
t16=t18*t9;
t9=t35*t13;
t13=t9+t16;
t9=t136*t13;
t16=t9+t7;
t7=t2*t16;
t9=t7+t5;
t5=t18*t56;
t7=t35*t58;
t16=t7+t5;
int_v_list120[4]=t16;
t5=int_v_oo2zeta12*t16;
t7=t5+t9;
t5=t18*t65;
t9=t35*t60;
t56=t9+t5;
t5=t1*t56;
t9=t2*t77;
t58=t9+t5;
t5=t136*t42;
t60=t5+t58;
t5=t1*t60;
t58=t5+t7;
t5=t1*t42;
t7=t2*t13;
t60=t7+t5;
t5=t136*t16;
t65=t5+t60;
int_v_list220[10]=t65;
t5=t136*t65;
t60=t5+t58;
int_v_list320[16]=t60;
t5=t18*t89;
t58=t29+t5;
t5=t35*t86;
t29=t5+t58;
t5=t6*t29;
t58=t18*t86;
t65=t8+t58;
t8=t35*t32;
t32=t8+t65;
int_v_list120[3]=t32;
t8=int_v_oo2zeta12*t32;
t58=t8+t5;
t5=t18*t93;
t8=t55+t5;
t5=t35*t89;
t55=t5+t8;
t5=t1*t55;
t8=t136*t29;
t65=t8+t5;
t5=t1*t65;
t8=t5+t58;
t5=t1*t29;
t58=t136*t32;
t65=t58+t5;
int_v_list220[9]=t65;
t5=t136*t65;
t58=t5+t8;
int_v_list320[15]=t58;
t5=t18*t48;
t8=t35*t43;
t48=t8+t5;
t5=t1*t48;
t8=t18*int_v_list003[0];
t65=t35*int_v_list002[0];
t79=t65+t8;
t8=t2*t79;
t65=t8+t5;
t5=t18*t43;
t43=t35*t45;
t45=t43+t5;
t5=t136*t45;
t43=t5+t65;
t5=t15*t43;
t43=t18*t99;
t65=t35*t101;
t79=t65+t43;
t43=t6*t79;
t65=t43+t5;
t5=t18*t101;
t43=t35*t104;
t81=t43+t5;
int_v_list120[2]=t81;
t5=int_v_oo2zeta12*t81;
t43=t5+t65;
t5=t15*t48;
t65=t18*t108;
t86=t35*t99;
t87=t86+t65;
t65=t1*t87;
t86=t65+t5;
t5=t136*t79;
t65=t5+t86;
t5=t1*t65;
t65=t5+t43;
t5=t15*t45;
t43=t1*t79;
t86=t43+t5;
t5=t136*t81;
t43=t5+t86;
int_v_list220[8]=t43;
t5=t136*t43;
t43=t5+t65;
int_v_list320[14]=t43;
t5=t18*t78;
t65=t10+t5;
t5=t35*t73;
t10=t5+t65;
t5=t1*t10;
t65=t18*t73;
t86=t12+t65;
t12=t35*t75;
t65=t12+t86;
t12=t136*t65;
t86=t12+t5;
t5=t2*t86;
t12=t22*t10;
t22=t41*t65;
t41=t22+t12;
t12=t6*t41;
t22=t12+t5;
t5=t18*t117;
t12=t47+t5;
t5=t35*t120;
t47=t5+t12;
int_v_list120[1]=t47;
t5=int_v_oo2zeta12*t47;
t12=t5+t22;
t5=t2*t10;
t22=t18*t126;
t86=t59+t22;
t22=t35*t115;
t59=t22+t86;
t22=t1*t59;
t86=t22+t5;
t5=t136*t41;
t22=t5+t86;
t5=t1*t22;
t22=t5+t12;
t5=t2*t65;
t12=t1*t41;
t86=t12+t5;
t5=t136*t47;
t12=t5+t86;
int_v_list220[7]=t12;
t5=t136*t12;
t12=t5+t22;
int_v_list320[13]=t12;
t5=t15*t73;
t22=t18*t124;
t73=t22+t5;
t5=t35*t128;
t22=t5+t73;
t5=t6*t22;
t6=t15*t75;
t73=t18*t128;
t75=t73+t6;
t6=t35*t121;
t73=t6+t75;
int_v_list120[0]=t73;
t6=int_v_oo2zeta12*t73;
t75=t6+t5;
t5=t15*t78;
t6=t18*t71;
t71=t6+t5;
t5=t35*t124;
t6=t5+t71;
t5=t1*t6;
t71=t136*t22;
t78=t71+t5;
t5=t1*t78;
t71=t5+t75;
t5=t1*t22;
t75=t136*t73;
t78=t75+t5;
int_v_list220[6]=t78;
t5=t136*t78;
t75=t5+t71;
int_v_list320[12]=t75;
t5=t18*t26;
t26=t4+t5;
t4=t35*t74;
t5=t4+t26;
t4=t1*t5;
t26=t18*t74;
t71=t24+t26;
t24=t35*t31;
t26=t24+t71;
int_v_list220[5]=t26;
t24=t136*t26;
t71=t24+t4;
int_v_list320[11]=t71;
t4=t61+t54;
t24=t18*t56;
t54=t24+t4;
t4=t35*t42;
t24=t4+t54;
t4=t1*t24;
t54=t18*t77;
t56=t38+t54;
t38=t35*t13;
t13=t38+t56;
t38=t2*t13;
t13=t38+t4;
t4=t68+t62;
t54=t18*t42;
t56=t54+t4;
t4=t35*t16;
t54=t4+t56;
int_v_list220[4]=t54;
t4=t136*t54;
t56=t4+t13;
int_v_list320[10]=t56;
t4=t84+t9;
t9=t90+t4;
t4=t18*t55;
t13=t4+t9;
t4=t35*t29;
t9=t4+t13;
t4=t1*t9;
t13=t85+t7;
t7=t96+t13;
t13=t18*t29;
t55=t13+t7;
t7=t35*t32;
t13=t7+t55;
int_v_list220[3]=t13;
t7=t136*t13;
t55=t7+t4;
int_v_list320[9]=t55;
t4=t18*t48;
t7=t44+t4;
t4=t35*t45;
t44=t4+t7;
t4=t15*t44;
t7=t18*t87;
t61=t105+t7;
t7=t35*t79;
t62=t7+t61;
t7=t1*t62;
t61=t7+t4;
t4=t18*t79;
t7=t111+t4;
t4=t35*t81;
t68=t4+t7;
int_v_list220[2]=t68;
t4=t136*t68;
t7=t4+t61;
int_v_list320[8]=t7;
t4=t67+t8;
t8=t72+t4;
t4=t18*t10;
t61=t4+t8;
t4=t35*t65;
t8=t4+t61;
t4=t2*t8;
t61=t2*t48;
t48=t107+t61;
t61=t112+t48;
t48=t18*t59;
t59=t48+t61;
t48=t35*t41;
t61=t48+t59;
t48=t1*t61;
t59=t48+t4;
t4=t2*t45;
t45=t118+t4;
t4=t122+t45;
t45=t18*t41;
t48=t45+t4;
t4=t35*t47;
t45=t4+t48;
int_v_list220[1]=t45;
t4=t136*t45;
t48=t4+t59;
int_v_list320[7]=t48;
t4=t15*t10;
t10=t25+t4;
t4=t27+t10;
t10=t18*t6;
t6=t10+t4;
t4=t35*t22;
t10=t4+t6;
t4=t1*t10;
t1=t15*t65;
t6=t30+t1;
t1=t37+t6;
t6=t18*t22;
t25=t6+t1;
t1=t35*t73;
t6=t1+t25;
int_v_list220[0]=t6;
t1=t136*t6;
t25=t1+t4;
int_v_list320[6]=t25;
t1=t21*t74;
t4=t14*t31;
t27=t4+t1;
t1=t18*t5;
t4=t1+t27;
t1=t35*t26;
t5=t1+t4;
int_v_list320[5]=t5;
t1=t21*t42;
t4=t14*t16;
t16=t4+t1;
t1=t18*t24;
t4=t1+t16;
t1=t35*t54;
t16=t1+t4;
int_v_list320[4]=t16;
t1=t21*t29;
t4=t38+t1;
t1=t14*t32;
t24=t1+t4;
t1=t18*t9;
t4=t1+t24;
t1=t35*t13;
t9=t1+t4;
int_v_list320[3]=t9;
t1=t21*t79;
t4=t14*t81;
t13=t4+t1;
t1=t18*t62;
t4=t1+t13;
t1=t35*t68;
t13=t1+t4;
int_v_list320[2]=t13;
t1=t21*t41;
t4=t2*t44;
t2=t4+t1;
t1=t14*t47;
t4=t1+t2;
t1=t18*t61;
t2=t1+t4;
t1=t35*t45;
t4=t1+t2;
int_v_list320[1]=t4;
t1=t15*t8;
t2=t21*t22;
t8=t2+t1;
t1=t14*t73;
t2=t1+t8;
t1=t18*t10;
t8=t1+t2;
t1=t35*t6;
t2=t1+t8;
int_v_list320[0]=t2;
return 1;}
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i1322AB.cc����������������������������������������������������0000644�0013352�0000144�00000040635�07713556646�020342� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i1322eAB(){
/* the cost is 811 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
double t125;
double t126;
double t127;
double t128;
double t129;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=0.5*int_v_ooze;
t4=t3*t2;
t2=int_v_W0-int_v_p340;
t5=t2*int_v_list003[0];
t6=int_v_p340-int_v_r30;
double*restrictxx int_v_list002=int_v_list00[2];
t7=t6*int_v_list002[0];
t8=t7+t5;
t5=int_v_zeta34*int_v_ooze;
t7=int_v_oo2zeta12*t5;
t5=(-1)*t7;
t7=t5*t8;
t9=t7+t4;
t10=t2*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t11=t6*int_v_list001[0];
t12=t11+t10;
t10=int_v_oo2zeta12*t12;
t11=t10+t9;
t9=t3*int_v_list003[0];
double*restrictxx int_v_list004=int_v_list00[4];
t13=t2*int_v_list004[0];
t14=t6*int_v_list003[0];
t15=t14+t13;
t13=t1*t15;
t14=t13+t9;
t13=t1*t14;
t16=t13+t11;
t11=int_v_ooze*2;
t13=0.5*t11;
t17=t13*t16;
t18=t13*t8;
t19=int_v_zeta12*int_v_ooze;
t20=int_v_oo2zeta34*t19;
t19=t20*(-1);
t20=t19*int_v_list003[0];
t21=int_v_oo2zeta34*int_v_list002[0];
t22=t21+t20;
t20=t2*t15;
t21=t20+t22;
t20=t6*t8;
t23=t20+t21;
t20=t1*t23;
t21=t20+t18;
t18=int_v_zeta34*t11;
t11=int_v_oo2zeta12*t18;
t18=(-1)*t11;
t11=t18*t21;
t20=t11+t17;
t11=t13*t12;
t17=t19*int_v_list002[0];
t24=int_v_oo2zeta34*int_v_list001[0];
t25=t24+t17;
t17=t2*t8;
t24=t17+t25;
t17=t6*t12;
t26=t17+t24;
t17=t1*t26;
t24=t17+t11;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list12=int_v_list1[2];
double*restrictxx int_v_list120=int_v_list12[0];
int_v_list120[17]=t24;
t11=int_v_oo2zeta12*2;
t17=t11*t24;
t27=t17+t20;
t17=t13*t14;
t20=t5*t23;
t28=t20+t17;
t17=int_v_oo2zeta12*t26;
t29=t17+t28;
t28=t13*t15;
t30=t19*int_v_list004[0];
t31=int_v_oo2zeta34*int_v_list003[0];
t32=t31+t30;
double*restrictxx int_v_list005=int_v_list00[5];
t30=t2*int_v_list005[0];
t31=t6*int_v_list004[0];
t33=t31+t30;
t30=t2*t33;
t31=t30+t32;
t30=t6*t15;
t34=t30+t31;
t30=t1*t34;
t31=t30+t28;
t28=t1*t31;
t30=t28+t29;
t28=t1*t30;
t29=t28+t27;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list32=int_v_list3[2];
double*restrictxx int_v_list320=int_v_list32[0];
int_v_list320[59]=t29;
t27=int_v_W2-int_v_p342;
t28=t27*int_v_list003[0];
t35=int_v_p342-int_v_r32;
t36=t35*int_v_list002[0];
t37=t36+t28;
t28=t5*t37;
t36=t27*int_v_list002[0];
t38=t35*int_v_list001[0];
t39=t38+t36;
t36=int_v_oo2zeta12*t39;
t38=t36+t28;
t40=t27*int_v_list004[0];
t41=t35*int_v_list003[0];
t42=t41+t40;
t40=t1*t42;
t41=t1*t40;
t43=t41+t38;
t41=t3*t43;
t44=t3*t37;
t45=t27*t15;
t46=t35*t8;
t47=t46+t45;
t45=t1*t47;
t46=t45+t44;
t45=t18*t46;
t48=t45+t41;
t45=t3*t39;
t49=t27*t8;
t50=t35*t12;
t51=t50+t49;
t49=t1*t51;
t50=t49+t45;
int_v_list120[16]=t50;
t49=t11*t50;
t52=t49+t48;
t48=t3*t40;
t49=t5*t47;
t53=t49+t48;
t54=int_v_oo2zeta12*t51;
t55=t54+t53;
t53=t3*t42;
t56=t27*t33;
t57=t35*t15;
t58=t57+t56;
t56=t1*t58;
t57=t56+t53;
t56=t1*t57;
t59=t56+t55;
t55=t1*t59;
t56=t55+t52;
int_v_list320[58]=t56;
t52=int_v_W1-int_v_p341;
t55=t52*int_v_list003[0];
t60=int_v_p341-int_v_r31;
t61=t60*int_v_list002[0];
t62=t61+t55;
t55=t5*t62;
t61=t60*int_v_list001[0];
t63=t52*int_v_list002[0];
t64=t63+t61;
t61=int_v_oo2zeta12*t64;
t63=t61+t55;
t65=t52*int_v_list004[0];
t66=t60*int_v_list003[0];
t67=t66+t65;
t65=t1*t67;
t66=t1*t65;
t68=t66+t63;
t66=t3*t68;
t69=t3*t62;
t70=t52*t15;
t71=t60*t8;
t72=t71+t70;
t70=t1*t72;
t71=t70+t69;
t70=t18*t71;
t73=t70+t66;
t70=t3*t64;
t74=t52*t8;
t75=t60*t12;
t76=t75+t74;
t74=t1*t76;
t75=t74+t70;
int_v_list120[15]=t75;
t74=t11*t75;
t77=t74+t73;
t73=t3*t65;
t74=t5*t72;
t78=t74+t73;
t79=int_v_oo2zeta12*t76;
t80=t79+t78;
t78=t3*t67;
t81=t52*t33;
t33=t60*t15;
t82=t33+t81;
t33=t1*t82;
t81=t33+t78;
t33=t1*t81;
t83=t33+t80;
t33=t1*t83;
t80=t33+t77;
int_v_list320[57]=t80;
t33=t27*t42;
t77=t22+t33;
t33=t35*t37;
t84=t33+t77;
t33=t1*t84;
t77=t18*t33;
t85=t27*t37;
t86=t25+t85;
t85=t35*t39;
t87=t85+t86;
t85=t1*t87;
int_v_list120[14]=t85;
t86=t11*t85;
t88=t86+t77;
t77=t5*t84;
t86=int_v_oo2zeta12*t87;
t89=t86+t77;
t90=t27*int_v_list005[0];
t91=t35*int_v_list004[0];
t92=t91+t90;
t90=t27*t92;
t91=t32+t90;
t90=t35*t42;
t92=t90+t91;
t90=t1*t92;
t91=t1*t90;
t93=t91+t89;
t91=t1*t93;
t94=t91+t88;
int_v_list320[56]=t94;
t88=t27*t67;
t91=t35*t62;
t95=t91+t88;
t88=t1*t95;
t91=t18*t88;
t96=t27*t62;
t97=t35*t64;
t98=t97+t96;
t96=t1*t98;
int_v_list120[13]=t96;
t97=t11*t96;
t99=t97+t91;
t91=t5*t95;
t97=int_v_oo2zeta12*t98;
t100=t97+t91;
t101=t52*int_v_list005[0];
t102=t60*int_v_list004[0];
t103=t102+t101;
t101=t27*t103;
t102=t35*t67;
t104=t102+t101;
t101=t1*t104;
t102=t1*t101;
t105=t102+t100;
t100=t1*t105;
t102=t100+t99;
int_v_list320[55]=t102;
t99=t52*t67;
t100=t22+t99;
t22=t60*t62;
t99=t22+t100;
t22=t1*t99;
t100=t18*t22;
t106=t52*t62;
t107=t25+t106;
t25=t60*t64;
t106=t25+t107;
t25=t1*t106;
int_v_list120[12]=t25;
t107=t11*t25;
t108=t107+t100;
t100=t5*t99;
t107=int_v_oo2zeta12*t106;
t109=t107+t100;
t110=t52*t103;
t103=t32+t110;
t32=t60*t67;
t110=t32+t103;
t32=t1*t110;
t103=t1*t32;
t111=t103+t109;
t103=t1*t111;
t112=t103+t108;
int_v_list320[54]=t112;
t103=int_v_W2-int_v_p122;
t108=t103*t30;
int_v_list320[53]=t108;
t113=t3*t16;
t16=t103*t59;
t114=t16+t113;
int_v_list320[52]=t114;
t16=t103*t83;
int_v_list320[51]=t16;
t115=t13*t43;
t43=t103*t93;
t116=t43+t115;
int_v_list320[50]=t116;
t43=t103*t105;
t115=t66+t43;
int_v_list320[49]=t115;
t43=t103*t111;
int_v_list320[48]=t43;
t66=int_v_W1-int_v_p121;
t117=t30*t66;
int_v_list320[47]=t117;
t30=t66*t59;
int_v_list320[46]=t30;
t59=t66*t83;
t83=t113+t59;
int_v_list320[45]=t83;
t59=t66*t93;
int_v_list320[44]=t59;
t93=t66*t105;
t105=t41+t93;
int_v_list320[43]=t105;
t41=t13*t68;
t68=t66*t111;
t93=t68+t41;
int_v_list320[42]=t93;
t41=t5*t21;
t68=int_v_oo2zeta12*t24;
t24=t68+t41;
t41=t103*t31;
t68=t103*t41;
t41=t68+t24;
int_v_list320[41]=t41;
t68=t103*t14;
t111=t3*t68;
t68=t5*t46;
t113=t68+t111;
t111=int_v_oo2zeta12*t50;
t50=t111+t113;
t113=t3*t14;
t118=t103*t57;
t119=t118+t113;
t118=t103*t119;
t119=t118+t50;
int_v_list320[40]=t119;
t50=t5*t71;
t118=int_v_oo2zeta12*t75;
t75=t118+t50;
t120=t103*t81;
t121=t103*t120;
t120=t121+t75;
int_v_list320[39]=t120;
t75=t103*t40;
t121=t4+t75;
t75=t13*t121;
t121=t5*t33;
t122=t121+t75;
t75=int_v_oo2zeta12*t85;
t85=t75+t122;
t122=t13*t40;
t123=t103*t90;
t124=t123+t122;
t122=t103*t124;
t123=t122+t85;
int_v_list320[38]=t123;
t85=t103*t65;
t122=t3*t85;
t85=t5*t88;
t124=t85+t122;
t122=int_v_oo2zeta12*t96;
t96=t122+t124;
t124=t103*t101;
t125=t73+t124;
t73=t103*t125;
t124=t73+t96;
int_v_list320[37]=t124;
t73=t5*t22;
t96=int_v_oo2zeta12*t25;
t25=t96+t73;
t125=t103*t32;
t126=t103*t125;
t125=t126+t25;
int_v_list320[36]=t125;
t25=t66*t31;
t31=t103*t25;
int_v_list320[35]=t31;
t126=t66*t14;
t14=t3*t126;
t126=t66*t57;
t57=t103*t126;
t127=t57+t14;
int_v_list320[34]=t127;
t57=t66*t81;
t81=t113+t57;
t57=t103*t81;
int_v_list320[33]=t57;
t113=t66*t40;
t40=t13*t113;
t128=t66*t90;
t90=t103*t128;
t129=t90+t40;
int_v_list320[32]=t129;
t40=t66*t65;
t90=t4+t40;
t4=t3*t90;
t40=t66*t101;
t101=t48+t40;
t40=t103*t101;
t48=t40+t4;
int_v_list320[31]=t48;
t4=t13*t65;
t40=t66*t32;
t32=t40+t4;
t4=t103*t32;
int_v_list320[30]=t4;
t40=t66*t25;
t25=t24+t40;
int_v_list320[29]=t25;
t24=t111+t68;
t40=t66*t126;
t65=t40+t24;
int_v_list320[28]=t65;
t24=t50+t14;
t14=t118+t24;
t24=t66*t81;
t40=t24+t14;
int_v_list320[27]=t40;
t14=t75+t121;
t24=t66*t128;
t50=t24+t14;
int_v_list320[26]=t50;
t14=t3*t113;
t24=t85+t14;
t14=t122+t24;
t24=t66*t101;
t68=t24+t14;
int_v_list320[25]=t68;
t14=t13*t90;
t24=t73+t14;
t14=t96+t24;
t24=t66*t32;
t32=t24+t14;
int_v_list320[24]=t32;
t14=t103*t23;
t24=t18*t14;
t73=t103*t26;
int_v_list120[11]=t73;
t75=t11*t73;
t73=t75+t24;
t24=t17+t20;
t17=t103*t34;
t20=t103*t17;
t17=t20+t24;
t20=t103*t17;
t17=t20+t73;
int_v_list320[23]=t17;
t20=t103*t47;
t73=t3*t8;
t75=t73+t20;
t20=t18*t75;
t81=t10+t7;
t7=t103*t15;
t10=t103*t7;
t85=t10+t81;
t10=t3*t85;
t85=t10+t20;
t10=t103*t51;
t20=t3*t12;
t90=t20+t10;
int_v_list120[10]=t90;
t10=t11*t90;
t90=t10+t85;
t10=t3*t7;
t7=t49+t10;
t10=t54+t7;
t7=t103*t58;
t85=t3*t15;
t96=t85+t7;
t7=t103*t96;
t96=t7+t10;
t7=t103*t96;
t10=t7+t90;
int_v_list320[22]=t10;
t7=t103*t72;
t90=t18*t7;
t96=t103*t76;
int_v_list120[9]=t96;
t101=t11*t96;
t96=t101+t90;
t90=t79+t74;
t101=t103*t82;
t111=t103*t101;
t101=t111+t90;
t90=t103*t101;
t101=t90+t96;
int_v_list320[21]=t101;
t90=t103*int_v_list003[0];
t96=t3*t90;
t90=t28+t96;
t28=t36+t90;
t36=t103*t42;
t90=t9+t36;
t36=t103*t90;
t96=t36+t28;
t28=t13*t96;
t36=t13*t37;
t96=t103*t84;
t111=t96+t36;
t36=t18*t111;
t96=t36+t28;
t28=t13*t39;
t36=t103*t87;
t113=t36+t28;
int_v_list120[8]=t113;
t28=t11*t113;
t36=t28+t96;
t28=t13*t90;
t90=t77+t28;
t28=t86+t90;
t77=t13*t42;
t86=t103*t92;
t90=t86+t77;
t77=t103*t90;
t86=t77+t28;
t28=t103*t86;
t77=t28+t36;
int_v_list320[20]=t77;
t28=t103*t67;
t36=t103*t28;
t86=t63+t36;
t36=t3*t86;
t63=t103*t95;
t86=t69+t63;
t63=t18*t86;
t69=t63+t36;
t36=t103*t98;
t63=t70+t36;
int_v_list120[7]=t63;
t36=t11*t63;
t63=t36+t69;
t36=t3*t28;
t28=t91+t36;
t36=t97+t28;
t28=t103*t104;
t69=t78+t28;
t28=t103*t69;
t69=t28+t36;
t28=t103*t69;
t36=t28+t63;
int_v_list320[19]=t36;
t28=t103*t99;
t63=t18*t28;
t69=t103*t106;
int_v_list120[6]=t69;
t70=t11*t69;
t69=t70+t63;
t63=t103*t110;
t70=t103*t63;
t63=t109+t70;
t70=t103*t63;
t63=t70+t69;
int_v_list320[18]=t63;
t69=t66*t23;
t23=t5*t69;
t70=t66*t26;
int_v_list120[5]=t70;
t78=int_v_oo2zeta12*t70;
t90=t78+t23;
t23=t66*t34;
t34=t103*t23;
t78=t103*t34;
t34=t78+t90;
int_v_list320[17]=t34;
t78=t66*t47;
t47=t5*t78;
t90=t66*t15;
t15=t103*t90;
t96=t3*t15;
t15=t96+t47;
t47=t66*t51;
int_v_list120[4]=t47;
t96=int_v_oo2zeta12*t47;
t109=t96+t15;
t15=t66*t58;
t58=t103*t15;
t96=t3*t90;
t113=t96+t58;
t58=t103*t113;
t113=t58+t109;
int_v_list320[16]=t113;
t58=t66*t72;
t72=t73+t58;
t58=t5*t72;
t73=t66*t76;
t109=t20+t73;
int_v_list120[3]=t109;
t20=int_v_oo2zeta12*t109;
t73=t20+t58;
t20=t66*t82;
t58=t85+t20;
t20=t103*t58;
t82=t103*t20;
t20=t82+t73;
int_v_list320[15]=t20;
t73=t66*t42;
t42=t103*t73;
t82=t66*int_v_list003[0];
t85=t3*t82;
t82=t85+t42;
t42=t13*t82;
t82=t66*t84;
t84=t5*t82;
t118=t84+t42;
t42=t66*t87;
int_v_list120[2]=t42;
t84=int_v_oo2zeta12*t42;
t121=t84+t118;
t84=t13*t73;
t118=t66*t92;
t92=t103*t118;
t122=t92+t84;
t84=t103*t122;
t92=t84+t121;
int_v_list320[14]=t92;
t84=t66*t67;
t121=t9+t84;
t9=t103*t121;
t84=t3*t9;
t9=t66*t95;
t95=t44+t9;
t9=t5*t95;
t44=t9+t84;
t9=t66*t98;
t84=t45+t9;
int_v_list120[1]=t84;
t9=int_v_oo2zeta12*t84;
t45=t9+t44;
t9=t3*t121;
t44=t66*t104;
t104=t53+t44;
t44=t103*t104;
t53=t44+t9;
t9=t103*t53;
t44=t9+t45;
int_v_list320[13]=t44;
t9=t13*t62;
t45=t66*t99;
t53=t45+t9;
t9=t5*t53;
t45=t13*t64;
t99=t66*t106;
t122=t99+t45;
int_v_list120[0]=t122;
t45=int_v_oo2zeta12*t122;
t99=t45+t9;
t9=t13*t67;
t45=t66*t110;
t67=t45+t9;
t9=t103*t67;
t45=t103*t9;
t9=t45+t99;
int_v_list320[12]=t9;
t45=t66*t23;
t23=t24+t45;
t24=t103*t23;
int_v_list320[11]=t24;
t45=t54+t49;
t49=t66*t15;
t15=t49+t45;
t45=t103*t15;
t49=t66*t90;
t54=t81+t49;
t49=t3*t54;
t54=t49+t45;
int_v_list320[10]=t54;
t45=t74+t96;
t74=t79+t45;
t45=t66*t58;
t58=t45+t74;
t45=t103*t58;
int_v_list320[9]=t45;
t74=t66*t73;
t79=t38+t74;
t38=t13*t79;
t74=t66*t118;
t81=t89+t74;
t74=t103*t81;
t89=t74+t38;
int_v_list320[8]=t89;
t38=t55+t85;
t55=t61+t38;
t38=t66*t121;
t61=t38+t55;
t38=t3*t61;
t55=t3*t73;
t73=t91+t55;
t55=t97+t73;
t73=t66*t104;
t74=t73+t55;
t55=t103*t74;
t73=t55+t38;
int_v_list320[7]=t73;
t38=t13*t121;
t55=t100+t38;
t38=t107+t55;
t55=t66*t67;
t67=t55+t38;
t38=t103*t67;
int_v_list320[6]=t38;
t55=t18*t69;
t85=t11*t70;
t70=t85+t55;
t55=t66*t23;
t23=t55+t70;
int_v_list320[5]=t23;
t55=t18*t78;
t70=t11*t47;
t47=t70+t55;
t55=t66*t15;
t15=t55+t47;
int_v_list320[4]=t15;
t47=t18*t72;
t55=t49+t47;
t47=t11*t109;
t49=t47+t55;
t47=t66*t58;
t55=t47+t49;
int_v_list320[3]=t55;
t47=t18*t82;
t49=t11*t42;
t42=t49+t47;
t47=t66*t81;
t49=t47+t42;
int_v_list320[2]=t49;
t42=t18*t95;
t47=t3*t79;
t58=t47+t42;
t42=t11*t84;
t47=t42+t58;
t42=t66*t74;
t58=t42+t47;
int_v_list320[1]=t58;
t42=t13*t61;
t47=t18*t53;
t18=t47+t42;
t42=t11*t122;
t11=t42+t18;
t18=t66*t67;
t42=t18+t11;
int_v_list320[0]=t42;
t11=t3*int_v_list002[0];
t18=t1*t8;
t47=t18+t11;
t18=t13*t47;
t61=t5*t26;
t26=t61+t18;
t18=t19*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t19=int_v_oo2zeta34*int_v_list000[0];
t67=t19+t18;
t18=t2*t12;
t19=t18+t67;
t18=t2*int_v_list001[0];
t2=t6*int_v_list000[0];
t70=t2+t18;
t2=t6*t70;
t6=t2+t19;
t2=int_v_oo2zeta12*t6;
t6=t2+t26;
t18=t1*t21;
t19=t18+t6;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list22=int_v_list2[2];
double*restrictxx int_v_list220=int_v_list22[0];
int_v_list220[35]=t19;
t6=t1*t37;
t18=t3*t6;
t26=t5*t51;
t51=t26+t18;
t74=t27*t12;
t79=t35*t70;
t81=t79+t74;
t74=int_v_oo2zeta12*t81;
t79=t74+t51;
t51=t1*t46;
t81=t51+t79;
int_v_list220[34]=t81;
t51=t1*t62;
t79=t3*t51;
t84=t5*t76;
t76=t84+t79;
t85=t52*t12;
t12=t60*t70;
t70=t12+t85;
t12=int_v_oo2zeta12*t70;
t70=t12+t76;
t76=t1*t71;
t85=t76+t70;
int_v_list220[33]=t85;
t70=t5*t87;
t76=t27*t39;
t39=t67+t76;
t76=t27*int_v_list001[0];
t87=t35*int_v_list000[0];
t90=t87+t76;
t76=t35*t90;
t87=t76+t39;
t39=int_v_oo2zeta12*t87;
t76=t39+t70;
t87=t1*t33;
t90=t87+t76;
int_v_list220[32]=t90;
t87=t5*t98;
t91=t27*t64;
t27=t52*int_v_list001[0];
t96=t60*int_v_list000[0];
t97=t96+t27;
t27=t35*t97;
t35=t27+t91;
t27=int_v_oo2zeta12*t35;
t35=t27+t87;
t91=t1*t88;
t96=t91+t35;
int_v_list220[31]=t96;
t35=t5*t106;
t5=t52*t64;
t52=t67+t5;
t5=t60*t97;
t60=t5+t52;
t5=int_v_oo2zeta12*t60;
t52=t5+t35;
t60=t1*t22;
t1=t60+t52;
int_v_list220[30]=t1;
t60=t103*t21;
int_v_list220[29]=t60;
t64=t3*t47;
t47=t103*t46;
t67=t47+t64;
int_v_list220[28]=t67;
t47=t103*t71;
int_v_list220[27]=t47;
t91=t13*t6;
t6=t103*t33;
t97=t6+t91;
int_v_list220[26]=t97;
t6=t103*t88;
t91=t79+t6;
int_v_list220[25]=t91;
t6=t103*t22;
int_v_list220[24]=t6;
t79=t66*t21;
int_v_list220[23]=t79;
t21=t66*t46;
int_v_list220[22]=t21;
t46=t66*t71;
t71=t64+t46;
int_v_list220[21]=t71;
t46=t66*t33;
int_v_list220[20]=t46;
t33=t66*t88;
t64=t18+t33;
int_v_list220[19]=t64;
t18=t13*t51;
t33=t66*t22;
t22=t33+t18;
int_v_list220[18]=t22;
t18=t2+t61;
t2=t103*t14;
t14=t2+t18;
int_v_list220[17]=t14;
t2=t103*t8;
t33=t3*t2;
t2=t26+t33;
t33=t74+t2;
t2=t103*t75;
t51=t2+t33;
int_v_list220[16]=t51;
t2=t12+t84;
t33=t103*t7;
t7=t33+t2;
int_v_list220[15]=t7;
t2=t103*t37;
t33=t11+t2;
t2=t13*t33;
t33=t70+t2;
t2=t39+t33;
t33=t103*t111;
t39=t33+t2;
int_v_list220[14]=t39;
t2=t103*t62;
t33=t3*t2;
t2=t87+t33;
t33=t27+t2;
t2=t103*t86;
t61=t2+t33;
int_v_list220[13]=t61;
t2=t103*t28;
t28=t52+t2;
int_v_list220[12]=t28;
t2=t103*t69;
int_v_list220[11]=t2;
t33=t103*t78;
t52=t66*t8;
t8=t3*t52;
t52=t8+t33;
int_v_list220[10]=t52;
t33=t103*t72;
int_v_list220[9]=t33;
t70=t66*t37;
t37=t13*t70;
t75=t103*t82;
t86=t75+t37;
int_v_list220[8]=t86;
t37=t66*t62;
t62=t11+t37;
t11=t3*t62;
t37=t103*t95;
t75=t37+t11;
int_v_list220[7]=t75;
t11=t103*t53;
int_v_list220[6]=t11;
t37=t66*t69;
t69=t18+t37;
int_v_list220[5]=t69;
t18=t74+t26;
t26=t66*t78;
t37=t26+t18;
int_v_list220[4]=t37;
t18=t84+t8;
t8=t12+t18;
t12=t66*t72;
t18=t12+t8;
int_v_list220[3]=t18;
t8=t66*t82;
t12=t76+t8;
int_v_list220[2]=t12;
t8=t3*t70;
t3=t87+t8;
t8=t27+t3;
t3=t66*t95;
t26=t3+t8;
int_v_list220[1]=t26;
t3=t13*t62;
t8=t35+t3;
t3=t5+t8;
t5=t66*t53;
t8=t5+t3;
int_v_list220[0]=t8;
return 1;}
���������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i1323.cc������������������������������������������������������0000644�0013352�0000144�00000156507�07713556646�020146� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i1323(){
/* the cost is 3053 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
double t125;
double t126;
double t127;
double t128;
double t129;
double t130;
double t131;
double t132;
double t133;
double t134;
double t135;
double t136;
double t137;
double t138;
double t139;
double t140;
double t141;
double t142;
double t143;
double t144;
double t145;
double t146;
double t147;
double t148;
double t149;
double t150;
double t151;
double t152;
double t153;
double t154;
double t155;
double t156;
double t157;
double t158;
double t159;
double t160;
double t161;
double t162;
double t163;
double t164;
double t165;
double t166;
double t167;
double t168;
double t169;
double t170;
double t171;
double t172;
double t173;
double t174;
double t175;
double t176;
double t177;
double t178;
double t179;
double t180;
double t181;
double t182;
double t183;
double t184;
double t185;
double t186;
double t187;
double t188;
double t189;
double t190;
double t191;
double t192;
double t193;
double t194;
double t195;
double t196;
double t197;
double t198;
double t199;
double t200;
double t201;
double t202;
double t203;
double t204;
double t205;
double t206;
double t207;
double t208;
double t209;
double t210;
double t211;
double t212;
double t213;
double t214;
double t215;
double t216;
double t217;
double t218;
double t219;
double t220;
double t221;
double t222;
double t223;
double t224;
double t225;
double t226;
double t227;
double t228;
double t229;
double t230;
double t231;
double t232;
double t233;
double t234;
double t235;
double t236;
double t237;
double t238;
double t239;
double t240;
double t241;
double t242;
double t243;
double t244;
double t245;
double t246;
double t247;
double t248;
double t249;
double t250;
double t251;
double t252;
double t253;
double t254;
double t255;
double t256;
double t257;
double t258;
double t259;
double t260;
double t261;
double t262;
double t263;
double t264;
double t265;
double t266;
double t267;
double t268;
double t269;
double t270;
double t271;
double t272;
double t273;
double t274;
double t275;
double t276;
double t277;
double t278;
double t279;
double t280;
double t281;
double t282;
double t283;
double t284;
double t285;
double t286;
double t287;
double t288;
double t289;
double t290;
t1=0.5*int_v_ooze;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=int_v_W0-int_v_p340;
double*restrictxx int_v_list004=int_v_list00[4];
t4=t3*int_v_list004[0];
t5=int_v_p340-int_v_r30;
t6=t5*int_v_list003[0];
t7=t6+t4;
t4=int_v_W0-int_v_p120;
t6=t4*t7;
t8=t6+t2;
t6=t3*int_v_list003[0];
double*restrictxx int_v_list002=int_v_list00[2];
t9=t5*int_v_list002[0];
t10=t9+t6;
t6=int_v_p120-int_v_r10;
t9=t6*t10;
t11=t9+t8;
t8=2*int_v_ooze;
t9=t8*0.5;
t12=t9*t11;
t13=int_v_zeta12*int_v_ooze;
t14=int_v_oo2zeta34*t13;
t13=(-1)*t14;
t14=t13*int_v_list003[0];
t15=int_v_oo2zeta34*int_v_list002[0];
t16=t15+t14;
t14=t3*t7;
t15=t14+t16;
t14=t5*t10;
t17=t14+t15;
t14=int_v_zeta34*int_v_ooze;
t15=int_v_oo2zeta12*t14;
t14=(-1)*t15;
t15=t14*t17;
t18=t15+t12;
t12=t13*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t19=int_v_oo2zeta34*int_v_list001[0];
t20=t19+t12;
t12=t3*t10;
t19=t12+t20;
t12=t3*int_v_list002[0];
t21=t5*int_v_list001[0];
t22=t21+t12;
t12=t5*t22;
t21=t12+t19;
t12=int_v_oo2zeta12*t21;
t19=t12+t18;
t18=t9*t7;
t23=t13*int_v_list004[0];
t24=int_v_oo2zeta34*int_v_list003[0];
t25=t24+t23;
double*restrictxx int_v_list005=int_v_list00[5];
t23=t3*int_v_list005[0];
t24=t5*int_v_list004[0];
t26=t24+t23;
t23=t3*t26;
t24=t23+t25;
t23=t5*t7;
t27=t23+t24;
t23=t4*t27;
t24=t23+t18;
t18=t6*t17;
t23=t18+t24;
t18=t4*t23;
t24=t18+t19;
t18=t9*t10;
t19=t4*t17;
t28=t19+t18;
t18=t6*t21;
t19=t18+t28;
t18=t6*t19;
t28=t18+t24;
t18=int_v_ooze*3;
t24=0.5*t18;
t18=t24*t28;
t29=t24*t17;
t30=int_v_zeta12*t8;
t31=int_v_oo2zeta34*t30;
t30=t31*(-1);
t31=t30*t7;
t32=int_v_oo2zeta34*2;
t33=t32*t10;
t34=t33+t31;
t31=t3*t27;
t33=t31+t34;
t31=t5*t17;
t34=t31+t33;
t31=t4*t34;
t33=t31+t29;
t29=t30*t10;
t31=t32*t22;
t35=t31+t29;
t29=t3*t17;
t31=t29+t35;
t29=t5*t21;
t35=t29+t31;
t29=t6*t35;
t31=t29+t33;
t29=int_v_zeta34*t8;
t8=int_v_oo2zeta12*t29;
t29=(-1)*t8;
t8=t29*t31;
t33=t8+t18;
t8=t24*t21;
t18=t4*t35;
t36=t18+t8;
t8=t30*t22;
t18=t3*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t37=t5*int_v_list000[0];
t38=t37+t18;
t18=t32*t38;
t37=t18+t8;
t8=t3*t21;
t18=t8+t37;
t8=t13*int_v_list001[0];
t37=int_v_oo2zeta34*int_v_list000[0];
t39=t37+t8;
t8=t3*t22;
t37=t8+t39;
t8=t5*t38;
t40=t8+t37;
t8=t5*t40;
t37=t8+t18;
t8=t6*t37;
t18=t8+t36;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list13=int_v_list1[3];
double*restrictxx int_v_list130=int_v_list13[0];
int_v_list130[29]=t18;
t8=int_v_oo2zeta12*2;
t36=t8*t18;
t41=t36+t33;
t33=t24*t23;
t36=t14*t34;
t42=t36+t33;
t33=int_v_oo2zeta12*t35;
t43=t33+t42;
t42=t24*t27;
t44=t30*t26;
t45=t32*t7;
t46=t45+t44;
t44=t13*int_v_list005[0];
t45=int_v_oo2zeta34*int_v_list004[0];
t47=t45+t44;
double*restrictxx int_v_list006=int_v_list00[6];
t44=t3*int_v_list006[0];
t45=t5*int_v_list005[0];
t48=t45+t44;
t44=t3*t48;
t45=t44+t47;
t44=t5*t26;
t49=t44+t45;
t44=t3*t49;
t3=t44+t46;
t44=t5*t27;
t5=t44+t3;
t3=t4*t5;
t44=t3+t42;
t3=t6*t34;
t42=t3+t44;
t3=t4*t42;
t44=t3+t43;
t3=t6*t31;
t43=t3+t44;
t3=t4*t43;
t44=t3+t41;
t3=t24*t19;
t41=t14*t35;
t45=t41+t3;
t3=int_v_oo2zeta12*t37;
t46=t3+t45;
t45=t4*t31;
t50=t45+t46;
t45=t6*t18;
t46=t45+t50;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list23=int_v_list2[3];
double*restrictxx int_v_list230=int_v_list23[0];
int_v_list230[59]=t46;
t45=t6*t46;
t50=t45+t44;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list33=int_v_list3[3];
double*restrictxx int_v_list330=int_v_list33[0];
int_v_list330[99]=t50;
t44=int_v_W2-int_v_p342;
t45=t44*int_v_list004[0];
t51=int_v_p342-int_v_r32;
t52=t51*int_v_list003[0];
t53=t52+t45;
t45=t4*t53;
t52=t44*int_v_list003[0];
t54=t51*int_v_list002[0];
t55=t54+t52;
t52=t6*t55;
t54=t52+t45;
t45=t1*t54;
t52=t44*t7;
t56=t51*t10;
t57=t56+t52;
t52=t14*t57;
t56=t52+t45;
t58=t44*t10;
t59=t51*t22;
t60=t59+t58;
t58=int_v_oo2zeta12*t60;
t59=t58+t56;
t56=t1*t53;
t61=t44*t26;
t62=t51*t7;
t63=t62+t61;
t61=t4*t63;
t62=t61+t56;
t61=t6*t57;
t64=t61+t62;
t61=t4*t64;
t62=t61+t59;
t59=t44*t11;
t61=t1*int_v_list002[0];
t65=t4*t10;
t66=t65+t61;
t65=t6*t22;
t67=t65+t66;
t65=t51*t67;
t66=t65+t59;
t59=t6*t66;
t65=t59+t62;
t59=t9*t65;
t62=t44*t23;
t68=t51*t19;
t69=t68+t62;
t62=t29*t69;
t68=t62+t59;
t62=t44*t19;
t70=t9*t22;
t71=t4*t21;
t72=t71+t70;
t70=t6*t40;
t71=t70+t72;
double**restrictxx int_v_list12=int_v_list1[2];
double*restrictxx int_v_list120=int_v_list12[0];
int_v_list120[17]=t71;
t70=t51*t71;
t72=t70+t62;
int_v_list130[28]=t72;
t62=t8*t72;
t70=t62+t68;
t62=t9*t64;
t68=t44*t27;
t73=t51*t17;
t74=t73+t68;
t68=t14*t74;
t73=t68+t62;
t75=t44*t17;
t76=t51*t21;
t77=t76+t75;
t75=int_v_oo2zeta12*t77;
t76=t75+t73;
t73=t9*t63;
t78=t44*t49;
t79=t51*t27;
t80=t79+t78;
t78=t4*t80;
t79=t78+t73;
t78=t6*t74;
t81=t78+t79;
t78=t4*t81;
t79=t78+t76;
t76=t6*t69;
t78=t76+t79;
t76=t4*t78;
t79=t76+t70;
t70=t44*t28;
t76=t9*t67;
t82=t14*t21;
t83=t82+t76;
t76=int_v_oo2zeta12*t40;
t84=t76+t83;
t83=t4*t19;
t85=t83+t84;
t83=t6*t71;
t84=t83+t85;
double**restrictxx int_v_list22=int_v_list2[2];
double*restrictxx int_v_list220=int_v_list22[0];
int_v_list220[35]=t84;
t83=t51*t84;
t85=t83+t70;
int_v_list230[58]=t85;
t70=t6*t85;
t83=t70+t79;
int_v_list330[98]=t83;
t70=int_v_W1-int_v_p341;
t79=t70*int_v_list004[0];
t86=int_v_p341-int_v_r31;
t87=t86*int_v_list003[0];
t88=t87+t79;
t79=t4*t88;
t87=t70*int_v_list003[0];
t89=t86*int_v_list002[0];
t90=t89+t87;
t87=t6*t90;
t89=t87+t79;
t79=t1*t89;
t87=t70*t7;
t91=t86*t10;
t92=t91+t87;
t87=t14*t92;
t91=t87+t79;
t93=t70*t10;
t94=t86*t22;
t95=t94+t93;
t93=int_v_oo2zeta12*t95;
t94=t93+t91;
t91=t1*t88;
t96=t70*t26;
t97=t86*t7;
t98=t97+t96;
t96=t4*t98;
t97=t96+t91;
t96=t6*t92;
t99=t96+t97;
t96=t4*t99;
t97=t96+t94;
t94=t70*t11;
t96=t86*t67;
t100=t96+t94;
t94=t6*t100;
t96=t94+t97;
t94=t9*t96;
t97=t70*t23;
t101=t86*t19;
t102=t101+t97;
t97=t29*t102;
t101=t97+t94;
t97=t70*t19;
t103=t86*t71;
t104=t103+t97;
int_v_list130[27]=t104;
t97=t8*t104;
t103=t97+t101;
t97=t9*t99;
t101=t70*t27;
t105=t86*t17;
t106=t105+t101;
t101=t14*t106;
t105=t101+t97;
t107=t70*t17;
t108=t86*t21;
t109=t108+t107;
t107=int_v_oo2zeta12*t109;
t108=t107+t105;
t105=t9*t98;
t110=t70*t49;
t111=t86*t27;
t112=t111+t110;
t110=t4*t112;
t111=t110+t105;
t110=t6*t106;
t113=t110+t111;
t110=t4*t113;
t111=t110+t108;
t108=t6*t102;
t110=t108+t111;
t108=t4*t110;
t111=t108+t103;
t103=t70*t28;
t108=t86*t84;
t114=t108+t103;
int_v_list230[57]=t114;
t103=t6*t114;
t108=t103+t111;
int_v_list330[97]=t108;
t103=t44*t53;
t111=t16+t103;
t103=t51*t55;
t115=t103+t111;
t103=t14*t115;
t111=t44*t55;
t116=t20+t111;
t111=t44*int_v_list002[0];
t117=t51*int_v_list001[0];
t118=t117+t111;
t111=t51*t118;
t117=t111+t116;
t111=int_v_oo2zeta12*t117;
t116=t111+t103;
t119=t44*int_v_list005[0];
t120=t51*int_v_list004[0];
t121=t120+t119;
t119=t44*t121;
t120=t25+t119;
t119=t51*t53;
t122=t119+t120;
t119=t4*t122;
t120=t6*t115;
t123=t120+t119;
t119=t4*t123;
t120=t119+t116;
t119=t4*t115;
t124=t6*t117;
t125=t124+t119;
t119=t6*t125;
t124=t119+t120;
t119=t1*t124;
t120=t1*t115;
t126=t13*t7;
t127=int_v_oo2zeta34*t10;
t128=t127+t126;
t126=t44*t63;
t127=t126+t128;
t126=t51*t57;
t129=t126+t127;
t126=t4*t129;
t127=t126+t120;
t126=t13*t10;
t130=int_v_oo2zeta34*t22;
t131=t130+t126;
t126=t44*t57;
t130=t126+t131;
t126=t51*t60;
t132=t126+t130;
t126=t6*t132;
t130=t126+t127;
t126=t29*t130;
t127=t126+t119;
t126=t1*t117;
t133=t4*t132;
t134=t133+t126;
t133=t13*t22;
t135=int_v_oo2zeta34*t38;
t136=t135+t133;
t133=t44*t60;
t135=t133+t136;
t133=t44*t22;
t137=t51*t38;
t138=t137+t133;
t133=t51*t138;
t137=t133+t135;
t133=t6*t137;
t135=t133+t134;
int_v_list130[26]=t135;
t133=t8*t135;
t134=t133+t127;
t127=t1*t123;
t133=t14*t129;
t139=t133+t127;
t140=int_v_oo2zeta12*t132;
t141=t140+t139;
t139=t1*t122;
t142=t13*t26;
t143=int_v_oo2zeta34*t7;
t144=t143+t142;
t142=t44*t48;
t143=t51*t26;
t145=t143+t142;
t142=t44*t145;
t143=t142+t144;
t142=t51*t63;
t145=t142+t143;
t142=t4*t145;
t143=t142+t139;
t142=t6*t129;
t146=t142+t143;
t142=t4*t146;
t143=t142+t141;
t141=t6*t130;
t142=t141+t143;
t141=t4*t142;
t143=t141+t134;
t134=t1*t125;
t141=t14*t132;
t147=t141+t134;
t148=int_v_oo2zeta12*t137;
t149=t148+t147;
t147=t4*t130;
t150=t147+t149;
t147=t6*t135;
t149=t147+t150;
int_v_list230[56]=t149;
t147=t6*t149;
t150=t147+t143;
int_v_list330[96]=t150;
t143=t44*t88;
t147=t51*t90;
t151=t147+t143;
t143=t14*t151;
t147=t44*t90;
t152=t86*int_v_list001[0];
t153=t70*int_v_list002[0];
t154=t153+t152;
t152=t51*t154;
t153=t152+t147;
t147=int_v_oo2zeta12*t153;
t152=t147+t143;
t155=t70*int_v_list005[0];
t156=t86*int_v_list004[0];
t157=t156+t155;
t155=t44*t157;
t156=t51*t88;
t158=t156+t155;
t155=t4*t158;
t156=t6*t151;
t159=t156+t155;
t155=t4*t159;
t156=t155+t152;
t152=t4*t151;
t155=t6*t153;
t160=t155+t152;
t152=t6*t160;
t155=t152+t156;
t152=t1*t155;
t156=t44*t99;
t161=t51*t100;
t162=t161+t156;
t156=t29*t162;
t161=t156+t152;
t152=t44*t100;
t156=t1*t154;
t163=t4*t95;
t164=t163+t156;
t163=t70*t22;
t165=t86*t38;
t38=t165+t163;
t163=t6*t38;
t165=t163+t164;
int_v_list120[15]=t165;
t163=t51*t165;
t164=t163+t152;
int_v_list130[25]=t164;
t152=t8*t164;
t163=t152+t161;
t152=t1*t159;
t161=t44*t98;
t166=t51*t92;
t167=t166+t161;
t161=t14*t167;
t166=t161+t152;
t152=t44*t92;
t168=t51*t95;
t169=t168+t152;
t152=int_v_oo2zeta12*t169;
t168=t152+t166;
t166=t1*t158;
t169=t70*t48;
t48=t86*t26;
t26=t48+t169;
t48=t44*t26;
t169=t51*t98;
t170=t169+t48;
t48=t4*t170;
t169=t48+t166;
t48=t6*t167;
t166=t48+t169;
t48=t4*t166;
t169=t48+t168;
t48=t6*t162;
t168=t48+t169;
t48=t4*t168;
t169=t48+t163;
t48=t44*t96;
t163=t4*t90;
t171=t6*t154;
t172=t171+t163;
t163=t1*t172;
t171=t14*t95;
t173=t171+t163;
t174=int_v_oo2zeta12*t38;
t175=t174+t173;
t173=t4*t100;
t176=t173+t175;
t173=t6*t165;
t175=t173+t176;
int_v_list220[33]=t175;
t173=t51*t175;
t176=t173+t48;
int_v_list230[55]=t176;
t48=t6*t176;
t173=t48+t169;
int_v_list330[95]=t173;
t48=t70*t88;
t169=t16+t48;
t16=t86*t90;
t48=t16+t169;
t16=t14*t48;
t169=t70*t90;
t177=t20+t169;
t20=t86*t154;
t169=t20+t177;
t20=int_v_oo2zeta12*t169;
t177=t20+t16;
t178=t70*t157;
t179=t25+t178;
t25=t86*t88;
t178=t25+t179;
t25=t4*t178;
t179=t6*t48;
t180=t179+t25;
t25=t4*t180;
t179=t25+t177;
t25=t4*t48;
t181=t6*t169;
t182=t181+t25;
t25=t6*t182;
t181=t25+t179;
t25=t1*t181;
t179=t1*t48;
t183=t70*t98;
t184=t128+t183;
t128=t86*t92;
t183=t128+t184;
t128=t4*t183;
t184=t128+t179;
t128=t70*t92;
t179=t131+t128;
t128=t86*t95;
t131=t128+t179;
t128=t6*t131;
t179=t128+t184;
t128=t29*t179;
t184=t128+t25;
t128=t1*t169;
t185=t4*t131;
t186=t185+t128;
t185=t70*t95;
t187=t136+t185;
t136=t86*t38;
t185=t136+t187;
t136=t6*t185;
t187=t136+t186;
int_v_list130[24]=t187;
t136=t8*t187;
t186=t136+t184;
t136=t1*t180;
t184=t14*t183;
t188=t184+t136;
t189=int_v_oo2zeta12*t131;
t190=t189+t188;
t188=t1*t178;
t191=t70*t26;
t192=t144+t191;
t144=t86*t98;
t191=t144+t192;
t144=t4*t191;
t192=t144+t188;
t144=t6*t183;
t188=t144+t192;
t144=t4*t188;
t192=t144+t190;
t144=t6*t179;
t190=t144+t192;
t144=t4*t190;
t192=t144+t186;
t144=t1*t182;
t186=t14*t131;
t193=t186+t144;
t194=int_v_oo2zeta12*t185;
t195=t194+t193;
t193=t4*t179;
t196=t193+t195;
t193=t6*t187;
t195=t193+t196;
int_v_list230[54]=t195;
t193=t6*t195;
t196=t193+t192;
int_v_list330[94]=t196;
t192=t30*t53;
t193=t32*t55;
t197=t193+t192;
t192=t44*t122;
t193=t192+t197;
t192=t51*t115;
t197=t192+t193;
t192=t4*t197;
t193=t30*t55;
t198=t32*t118;
t199=t198+t193;
t193=t44*t115;
t198=t193+t199;
t193=t51*t117;
t199=t193+t198;
t193=t6*t199;
t198=t193+t192;
t192=t29*t198;
t193=t4*t199;
t200=t30*t118;
t201=t44*int_v_list001[0];
t202=t51*int_v_list000[0];
t203=t202+t201;
t201=t32*t203;
t202=t201+t200;
t200=t44*t117;
t201=t200+t202;
t200=t44*t118;
t202=t39+t200;
t200=t51*t203;
t203=t200+t202;
t200=t51*t203;
t202=t200+t201;
t200=t6*t202;
t201=t200+t193;
int_v_list130[23]=t201;
t193=t8*t201;
t200=t193+t192;
t192=t14*t197;
t193=int_v_oo2zeta12*t199;
t204=t193+t192;
t205=t30*t121;
t206=t32*t53;
t207=t206+t205;
t205=t44*int_v_list006[0];
t206=t51*int_v_list005[0];
t208=t206+t205;
t205=t44*t208;
t206=t47+t205;
t205=t51*t121;
t121=t205+t206;
t205=t44*t121;
t121=t205+t207;
t205=t51*t122;
t206=t205+t121;
t121=t4*t206;
t205=t6*t197;
t207=t205+t121;
t121=t4*t207;
t205=t121+t204;
t121=t6*t198;
t208=t121+t205;
t121=t4*t208;
t205=t121+t200;
t121=t14*t199;
t200=int_v_oo2zeta12*t202;
t209=t200+t121;
t210=t4*t198;
t211=t210+t209;
t210=t6*t201;
t212=t210+t211;
int_v_list230[53]=t212;
t210=t6*t212;
t211=t210+t205;
int_v_list330[93]=t211;
t205=t13*t88;
t210=int_v_oo2zeta34*t90;
t213=t210+t205;
t205=t44*t158;
t210=t205+t213;
t205=t51*t151;
t213=t205+t210;
t205=t4*t213;
t210=t13*t90;
t214=int_v_oo2zeta34*t154;
t215=t214+t210;
t210=t44*t151;
t214=t210+t215;
t210=t51*t153;
t215=t210+t214;
t210=t6*t215;
t214=t210+t205;
t205=t29*t214;
t210=t4*t215;
t216=t13*t154;
t217=t70*int_v_list001[0];
t218=t86*int_v_list000[0];
t219=t218+t217;
t217=int_v_oo2zeta34*t219;
t218=t217+t216;
t216=t44*t153;
t217=t216+t218;
t216=t44*t154;
t218=t51*t219;
t220=t218+t216;
t216=t51*t220;
t218=t216+t217;
t216=t6*t218;
t217=t216+t210;
int_v_list130[22]=t217;
t210=t8*t217;
t216=t210+t205;
t205=t14*t213;
t210=int_v_oo2zeta12*t215;
t221=t210+t205;
t222=t13*t157;
t13=int_v_oo2zeta34*t88;
t223=t13+t222;
t13=t70*int_v_list006[0];
t222=t86*int_v_list005[0];
t224=t222+t13;
t13=t44*t224;
t222=t51*t157;
t225=t222+t13;
t13=t44*t225;
t222=t13+t223;
t13=t51*t158;
t223=t13+t222;
t13=t4*t223;
t222=t6*t213;
t225=t222+t13;
t13=t4*t225;
t222=t13+t221;
t13=t6*t214;
t221=t13+t222;
t13=t4*t221;
t222=t13+t216;
t13=t14*t215;
t216=int_v_oo2zeta12*t218;
t226=t216+t13;
t227=t4*t214;
t228=t227+t226;
t226=t6*t217;
t227=t226+t228;
int_v_list230[52]=t227;
t226=t6*t227;
t228=t226+t222;
int_v_list330[92]=t228;
t222=t44*t178;
t226=t51*t48;
t229=t226+t222;
t222=t4*t229;
t226=t44*t48;
t230=t51*t169;
t231=t230+t226;
t226=t6*t231;
t230=t226+t222;
t222=t29*t230;
t226=t4*t231;
t232=t44*t169;
t233=t70*t154;
t234=t39+t233;
t39=t86*t219;
t233=t39+t234;
t39=t51*t233;
t234=t39+t232;
t39=t6*t234;
t232=t39+t226;
int_v_list130[21]=t232;
t39=t8*t232;
t226=t39+t222;
t39=t14*t229;
t222=int_v_oo2zeta12*t231;
t235=t222+t39;
t236=t70*t224;
t224=t47+t236;
t47=t86*t157;
t236=t47+t224;
t47=t44*t236;
t224=t51*t178;
t237=t224+t47;
t47=t4*t237;
t224=t6*t229;
t238=t224+t47;
t47=t4*t238;
t224=t47+t235;
t47=t6*t230;
t235=t47+t224;
t47=t4*t235;
t224=t47+t226;
t47=t44*t181;
t226=t14*t169;
t239=int_v_oo2zeta12*t233;
t240=t239+t226;
t241=t4*t182;
t242=t241+t240;
t241=t4*t169;
t243=t6*t233;
t244=t243+t241;
int_v_list120[12]=t244;
t241=t6*t244;
t243=t241+t242;
int_v_list220[30]=t243;
t241=t51*t243;
t242=t241+t47;
int_v_list230[51]=t242;
t47=t6*t242;
t241=t47+t224;
int_v_list330[91]=t241;
t47=t30*t88;
t224=t32*t90;
t245=t224+t47;
t47=t70*t178;
t224=t47+t245;
t47=t86*t48;
t245=t47+t224;
t47=t4*t245;
t224=t30*t90;
t246=t32*t154;
t247=t246+t224;
t224=t70*t48;
t246=t224+t247;
t224=t86*t169;
t247=t224+t246;
t224=t6*t247;
t246=t224+t47;
t47=t29*t246;
t224=t4*t247;
t248=t30*t154;
t249=t32*t219;
t219=t249+t248;
t248=t70*t169;
t249=t248+t219;
t219=t86*t233;
t248=t219+t249;
t219=t6*t248;
t249=t219+t224;
int_v_list130[20]=t249;
t219=t8*t249;
t224=t219+t47;
t47=t14*t245;
t219=int_v_oo2zeta12*t247;
t250=t219+t47;
t251=t30*t157;
t30=t32*t88;
t32=t30+t251;
t30=t70*t236;
t157=t30+t32;
t30=t86*t178;
t32=t30+t157;
t30=t4*t32;
t157=t6*t245;
t251=t157+t30;
t30=t4*t251;
t157=t30+t250;
t30=t6*t246;
t252=t30+t157;
t30=t4*t252;
t157=t30+t224;
t30=t14*t247;
t224=int_v_oo2zeta12*t248;
t253=t224+t30;
t254=t4*t246;
t255=t254+t253;
t254=t6*t249;
t256=t254+t255;
int_v_list230[50]=t256;
t254=t6*t256;
t255=t254+t157;
int_v_list330[90]=t255;
t157=int_v_W2-int_v_p122;
t254=t157*t43;
t257=int_v_p122-int_v_r12;
t258=t257*t46;
t259=t258+t254;
int_v_list330[89]=t259;
t254=t1*t28;
t258=t157*t78;
t260=t258+t254;
t258=t257*t85;
t261=t258+t260;
int_v_list330[88]=t261;
t258=t157*t110;
t260=t257*t114;
t262=t260+t258;
int_v_list330[87]=t262;
t258=t157*t142;
t260=t59+t258;
t59=t257*t149;
t258=t59+t260;
int_v_list330[86]=t258;
t59=t1*t96;
t260=t157*t168;
t263=t260+t59;
t59=t257*t176;
t260=t59+t263;
int_v_list330[85]=t260;
t59=t157*t190;
t263=t257*t195;
t264=t263+t59;
int_v_list330[84]=t264;
t59=t24*t124;
t263=t157*t208;
t265=t263+t59;
t59=t257*t212;
t263=t59+t265;
int_v_list330[83]=t263;
t59=t9*t155;
t265=t157*t221;
t266=t265+t59;
t265=t257*t227;
t267=t265+t266;
int_v_list330[82]=t267;
t265=t157*t235;
t266=t25+t265;
t25=t257*t242;
t265=t25+t266;
int_v_list330[81]=t265;
t25=t157*t252;
t266=t257*t256;
t268=t266+t25;
int_v_list330[80]=t268;
t25=int_v_W1-int_v_p121;
t266=t43*t25;
t43=int_v_p121-int_v_r11;
t269=t43*t46;
t46=t269+t266;
int_v_list330[79]=t46;
t266=t25*t78;
t78=t43*t85;
t85=t78+t266;
int_v_list330[78]=t85;
t78=t25*t110;
t110=t254+t78;
t78=t43*t114;
t114=t78+t110;
int_v_list330[77]=t114;
t78=t25*t142;
t110=t43*t149;
t142=t110+t78;
int_v_list330[76]=t142;
t78=t25*t168;
t110=t1*t65;
t149=t110+t78;
t78=t43*t176;
t110=t78+t149;
int_v_list330[75]=t110;
t78=t25*t190;
t149=t94+t78;
t78=t43*t195;
t94=t78+t149;
int_v_list330[74]=t94;
t78=t25*t208;
t149=t43*t212;
t168=t149+t78;
int_v_list330[73]=t168;
t78=t25*t221;
t149=t119+t78;
t78=t43*t227;
t119=t78+t149;
int_v_list330[72]=t119;
t78=t25*t235;
t149=t59+t78;
t59=t43*t242;
t78=t59+t149;
int_v_list330[71]=t78;
t59=t24*t181;
t149=t25*t252;
t176=t149+t59;
t59=t43*t256;
t149=t59+t176;
int_v_list330[70]=t149;
t59=t14*t31;
t176=int_v_oo2zeta12*t18;
t190=t176+t59;
t59=t157*t42;
t176=t257*t31;
t195=t176+t59;
t59=t157*t195;
t176=t59+t190;
t59=t157*t31;
t195=t257*t18;
t208=t195+t59;
int_v_list230[49]=t208;
t59=t257*t208;
t195=t59+t176;
int_v_list330[69]=t195;
t59=t157*t23;
t176=t257*t19;
t208=t176+t59;
t59=t1*t208;
t176=t14*t69;
t212=t176+t59;
t59=int_v_oo2zeta12*t72;
t221=t59+t212;
t212=t1*t23;
t227=t157*t81;
t235=t227+t212;
t227=t257*t69;
t242=t227+t235;
t227=t157*t242;
t235=t227+t221;
t221=t1*t19;
t227=t157*t69;
t242=t227+t221;
t227=t257*t72;
t252=t227+t242;
int_v_list230[48]=t252;
t227=t257*t252;
t242=t227+t235;
int_v_list330[68]=t242;
t227=t14*t102;
t235=int_v_oo2zeta12*t104;
t252=t235+t227;
t254=t157*t113;
t256=t257*t102;
t266=t256+t254;
t254=t157*t266;
t256=t254+t252;
t252=t157*t102;
t254=t257*t104;
t266=t254+t252;
int_v_list230[47]=t266;
t252=t257*t266;
t254=t252+t256;
int_v_list330[67]=t254;
t252=t1*t11;
t256=t157*t64;
t266=t256+t252;
t256=t257*t66;
t269=t256+t266;
t256=t9*t269;
t266=t14*t130;
t270=t266+t256;
t256=int_v_oo2zeta12*t135;
t271=t256+t270;
t270=t157*t146;
t272=t62+t270;
t62=t257*t130;
t270=t62+t272;
t62=t157*t270;
t270=t62+t271;
t62=t157*t130;
t271=t9*t66;
t272=t271+t62;
t62=t257*t135;
t271=t62+t272;
int_v_list230[46]=t271;
t62=t257*t271;
t271=t62+t270;
int_v_list330[66]=t271;
t62=t157*t99;
t270=t257*t100;
t272=t270+t62;
t62=t1*t272;
t270=t14*t162;
t273=t270+t62;
t62=int_v_oo2zeta12*t164;
t274=t62+t273;
t273=t1*t99;
t275=t157*t166;
t276=t275+t273;
t273=t257*t162;
t275=t273+t276;
t273=t157*t275;
t275=t273+t274;
t273=t1*t100;
t274=t157*t162;
t276=t274+t273;
t273=t257*t164;
t164=t273+t276;
int_v_list230[45]=t164;
t273=t257*t164;
t164=t273+t275;
int_v_list330[65]=t164;
t273=t14*t179;
t274=int_v_oo2zeta12*t187;
t275=t274+t273;
t276=t157*t188;
t277=t257*t179;
t278=t277+t276;
t276=t157*t278;
t277=t276+t275;
t275=t157*t179;
t276=t257*t187;
t278=t276+t275;
int_v_list230[44]=t278;
t275=t257*t278;
t276=t275+t277;
int_v_list330[64]=t276;
t275=t9*t54;
t277=t157*t123;
t278=t277+t275;
t275=t257*t125;
t277=t275+t278;
t275=t24*t277;
t278=t14*t198;
t279=t278+t275;
t275=int_v_oo2zeta12*t201;
t280=t275+t279;
t279=t24*t123;
t281=t157*t207;
t282=t281+t279;
t279=t257*t198;
t281=t279+t282;
t279=t157*t281;
t281=t279+t280;
t279=t24*t125;
t280=t157*t198;
t282=t280+t279;
t279=t257*t201;
t280=t279+t282;
int_v_list230[43]=t280;
t279=t257*t280;
t280=t279+t281;
int_v_list330[63]=t280;
t279=t157*t159;
t281=t79+t279;
t79=t257*t160;
t279=t79+t281;
t79=t9*t279;
t281=t14*t214;
t282=t281+t79;
t79=int_v_oo2zeta12*t217;
t283=t79+t282;
t282=t9*t159;
t284=t157*t225;
t285=t284+t282;
t284=t257*t214;
t286=t284+t285;
t284=t157*t286;
t285=t284+t283;
t283=t9*t160;
t284=t157*t214;
t286=t284+t283;
t283=t257*t217;
t284=t283+t286;
int_v_list230[42]=t284;
t283=t257*t284;
t284=t283+t285;
int_v_list330[62]=t284;
t283=t157*t180;
t285=t257*t182;
t286=t285+t283;
t283=t1*t286;
t285=t14*t230;
t287=t285+t283;
t283=int_v_oo2zeta12*t232;
t288=t283+t287;
t287=t157*t238;
t289=t136+t287;
t136=t257*t230;
t287=t136+t289;
t136=t157*t287;
t287=t136+t288;
t136=t157*t230;
t288=t144+t136;
t136=t257*t232;
t144=t136+t288;
int_v_list230[41]=t144;
t136=t257*t144;
t144=t136+t287;
int_v_list330[61]=t144;
t136=t14*t246;
t232=int_v_oo2zeta12*t249;
t287=t232+t136;
t288=t157*t251;
t289=t257*t246;
t290=t289+t288;
t288=t157*t290;
t289=t288+t287;
t287=t157*t246;
t288=t257*t249;
t290=t288+t287;
int_v_list230[40]=t290;
t287=t257*t290;
t288=t287+t289;
int_v_list330[60]=t288;
t287=t25*t42;
t42=t43*t31;
t289=t42+t287;
t42=t157*t289;
t287=t25*t31;
t31=t43*t18;
t18=t31+t287;
int_v_list230[39]=t18;
t31=t257*t18;
t287=t31+t42;
int_v_list330[59]=t287;
t31=t25*t23;
t23=t43*t19;
t42=t23+t31;
t23=t1*t42;
t31=t25*t81;
t81=t43*t69;
t290=t81+t31;
t31=t157*t290;
t81=t31+t23;
t31=t25*t69;
t69=t43*t72;
t72=t69+t31;
int_v_list230[38]=t72;
t31=t257*t72;
t69=t31+t81;
int_v_list330[58]=t69;
t31=t25*t113;
t81=t212+t31;
t31=t43*t102;
t113=t31+t81;
t31=t157*t113;
t81=t25*t102;
t102=t221+t81;
t81=t43*t104;
t104=t81+t102;
int_v_list230[37]=t104;
t81=t257*t104;
t102=t81+t31;
int_v_list330[57]=t102;
t31=t25*t64;
t81=t43*t66;
t212=t81+t31;
t31=t9*t212;
t81=t25*t146;
t146=t43*t130;
t221=t146+t81;
t81=t157*t221;
t146=t81+t31;
t31=t25*t130;
t81=t43*t135;
t130=t81+t31;
int_v_list230[36]=t130;
t31=t257*t130;
t81=t31+t146;
int_v_list330[56]=t81;
t31=t25*t99;
t99=t252+t31;
t31=t43*t100;
t135=t31+t99;
t31=t1*t135;
t99=t25*t166;
t146=t1*t64;
t64=t146+t99;
t99=t43*t162;
t146=t99+t64;
t64=t157*t146;
t99=t64+t31;
t31=t44*t135;
t64=t25*t100;
t162=t1*t67;
t166=t162+t64;
t64=t43*t165;
t252=t64+t166;
int_v_list220[21]=t252;
t64=t51*t252;
t166=t64+t31;
int_v_list230[35]=t166;
t31=t257*t166;
t64=t31+t99;
int_v_list330[55]=t64;
t31=t25*t188;
t99=t97+t31;
t31=t43*t179;
t97=t31+t99;
t31=t157*t97;
t99=t25*t179;
t179=t9*t100;
t188=t179+t99;
t99=t43*t187;
t179=t99+t188;
int_v_list230[34]=t179;
t99=t257*t179;
t187=t99+t31;
int_v_list330[54]=t187;
t31=t25*t123;
t99=t43*t125;
t123=t99+t31;
t31=t24*t123;
t99=t25*t207;
t188=t43*t198;
t207=t188+t99;
t99=t157*t207;
t188=t99+t31;
t31=t25*t198;
t99=t43*t201;
t198=t99+t31;
int_v_list230[33]=t198;
t31=t257*t198;
t99=t31+t188;
int_v_list330[53]=t99;
t31=t25*t159;
t159=t45+t31;
t31=t43*t160;
t45=t31+t159;
t31=t9*t45;
t159=t25*t225;
t188=t127+t159;
t127=t43*t214;
t159=t127+t188;
t127=t157*t159;
t188=t127+t31;
t127=t25*t214;
t201=t134+t127;
t127=t43*t217;
t134=t127+t201;
int_v_list230[32]=t134;
t127=t257*t134;
t201=t127+t188;
int_v_list330[52]=t201;
t127=t9*t89;
t188=t25*t180;
t214=t188+t127;
t127=t43*t182;
t188=t127+t214;
t127=t1*t188;
t214=t25*t238;
t217=t282+t214;
t214=t43*t230;
t225=t214+t217;
t214=t157*t225;
t217=t214+t127;
t127=t44*t188;
t214=t9*t172;
t230=t25*t182;
t238=t230+t214;
t214=t43*t244;
t230=t214+t238;
int_v_list220[18]=t230;
t214=t51*t230;
t238=t214+t127;
int_v_list230[31]=t238;
t127=t257*t238;
t214=t127+t217;
int_v_list330[51]=t214;
t127=t24*t180;
t180=t25*t251;
t217=t180+t127;
t127=t43*t246;
t180=t127+t217;
t127=t157*t180;
t217=t24*t182;
t251=t25*t246;
t246=t251+t217;
t217=t43*t249;
t249=t217+t246;
int_v_list230[30]=t249;
t217=t257*t249;
t246=t217+t127;
int_v_list330[50]=t246;
t127=t25*t289;
t217=t190+t127;
t127=t43*t18;
t18=t127+t217;
int_v_list330[49]=t18;
t127=t59+t176;
t59=t25*t290;
t176=t59+t127;
t59=t43*t72;
t72=t59+t176;
int_v_list330[48]=t72;
t59=t227+t23;
t23=t235+t59;
t59=t25*t113;
t113=t59+t23;
t23=t43*t104;
t59=t23+t113;
int_v_list330[47]=t59;
t23=t256+t266;
t104=t25*t221;
t113=t104+t23;
t23=t43*t130;
t104=t23+t113;
int_v_list330[46]=t104;
t23=t1*t212;
t113=t270+t23;
t23=t62+t113;
t62=t25*t146;
t113=t62+t23;
t23=t43*t166;
t62=t23+t113;
int_v_list330[45]=t62;
t23=t9*t135;
t113=t273+t23;
t23=t274+t113;
t113=t25*t97;
t97=t113+t23;
t23=t43*t179;
t113=t23+t97;
int_v_list330[44]=t113;
t23=t275+t278;
t97=t25*t207;
t127=t97+t23;
t23=t43*t198;
t97=t23+t127;
int_v_list330[43]=t97;
t23=t1*t123;
t127=t281+t23;
t23=t79+t127;
t79=t25*t159;
t127=t79+t23;
t23=t43*t134;
t79=t23+t127;
int_v_list330[42]=t79;
t23=t285+t31;
t31=t283+t23;
t23=t25*t225;
t127=t23+t31;
t23=t43*t238;
t31=t23+t127;
int_v_list330[41]=t31;
t23=t24*t188;
t127=t136+t23;
t23=t232+t127;
t127=t25*t180;
t130=t127+t23;
t23=t43*t249;
t127=t23+t130;
int_v_list330[40]=t127;
t23=t157*t34;
t130=t257*t35;
t134=t130+t23;
t23=t29*t134;
t130=t157*t35;
t136=t257*t37;
t146=t136+t130;
int_v_list130[19]=t146;
t130=t8*t146;
t136=t130+t23;
t23=t33+t36;
t33=t157*t5;
t36=t257*t34;
t130=t36+t33;
t33=t157*t130;
t36=t33+t23;
t33=t257*t134;
t130=t33+t36;
t33=t157*t130;
t36=t33+t136;
t33=t3+t41;
t3=t157*t134;
t41=t3+t33;
t3=t257*t146;
t130=t3+t41;
int_v_list230[29]=t130;
t3=t257*t130;
t41=t3+t36;
int_v_list330[39]=t41;
t3=t12+t15;
t12=t157*t27;
t15=t257*t17;
t36=t15+t12;
t12=t157*t36;
t15=t12+t3;
t12=t157*t17;
t130=t257*t21;
t134=t130+t12;
t12=t257*t134;
t130=t12+t15;
t12=t24*t130;
t15=t29*t36;
t136=t8*t134;
t146=t136+t15;
t15=t14*t27;
t136=int_v_oo2zeta12*t17;
t159=t136+t15;
t15=t157*t49;
t49=t257*t27;
t136=t49+t15;
t15=t157*t136;
t49=t15+t159;
t15=t257*t36;
t36=t15+t49;
t15=t157*t36;
t36=t15+t146;
t15=t257*t130;
t49=t15+t36;
t15=t44*t49;
t36=t15+t12;
t12=t29*t134;
t15=t157*t21;
t136=t257*t40;
t146=t136+t15;
int_v_list120[11]=t146;
t15=t8*t146;
t136=t15+t12;
t12=t157*t130;
t15=t12+t136;
t12=t76+t82;
t76=t157*t134;
t82=t76+t12;
t76=t257*t146;
t136=t76+t82;
int_v_list220[17]=t136;
t76=t257*t136;
t82=t76+t15;
double**restrictxx int_v_list32=int_v_list3[2];
double*restrictxx int_v_list320=int_v_list32[0];
int_v_list320[23]=t82;
t15=t51*t82;
t76=t15+t36;
int_v_list330[38]=t76;
t15=t70*t49;
t36=t86*t82;
t49=t36+t15;
int_v_list330[37]=t49;
t15=t157*t7;
t36=t257*t10;
t82=t36+t15;
t15=t1*t82;
t36=t52+t15;
t15=t58+t36;
t36=t157*t63;
t146=t1*t7;
t159=t146+t36;
t36=t257*t57;
t166=t36+t159;
t36=t157*t166;
t159=t36+t15;
t15=t157*t57;
t36=t1*t10;
t176=t36+t15;
t15=t257*t60;
t179=t15+t176;
t15=t257*t179;
t176=t15+t159;
t15=t9*t176;
t159=t157*t129;
t180=t9*t57;
t190=t180+t159;
t159=t257*t132;
t180=t159+t190;
t159=t29*t180;
t190=t159+t15;
t15=t157*t132;
t159=t9*t60;
t198=t159+t15;
t15=t257*t137;
t159=t15+t198;
int_v_list130[16]=t159;
t15=t8*t159;
t198=t15+t190;
t15=t9*t166;
t166=t133+t15;
t15=t140+t166;
t166=t157*t145;
t190=t73+t166;
t73=t257*t129;
t166=t73+t190;
t73=t157*t166;
t166=t73+t15;
t15=t257*t180;
t73=t15+t166;
t15=t157*t73;
t73=t15+t198;
t15=t9*t179;
t166=t141+t15;
t15=t148+t166;
t166=t157*t180;
t180=t166+t15;
t15=t257*t159;
t159=t15+t180;
int_v_list230[26]=t159;
t15=t257*t159;
t159=t15+t73;
int_v_list330[36]=t159;
t15=t93+t87;
t73=t157*t98;
t166=t257*t92;
t180=t166+t73;
t73=t157*t180;
t166=t73+t15;
t15=t157*t92;
t73=t257*t95;
t190=t73+t15;
t15=t257*t190;
t73=t15+t166;
t15=t24*t73;
t166=t29*t180;
t198=t8*t190;
t207=t198+t166;
t166=t14*t98;
t198=int_v_oo2zeta12*t92;
t217=t198+t166;
t166=t157*t26;
t26=t257*t98;
t198=t26+t166;
t26=t157*t198;
t166=t26+t217;
t26=t257*t180;
t180=t26+t166;
t26=t157*t180;
t166=t26+t207;
t26=t257*t73;
t180=t26+t166;
t26=t44*t180;
t166=t26+t15;
t15=t29*t190;
t26=t157*t95;
t180=t257*t38;
t198=t180+t26;
int_v_list120[9]=t198;
t26=t8*t198;
t180=t26+t15;
t15=t157*t73;
t26=t15+t180;
t15=t174+t171;
t180=t157*t190;
t207=t180+t15;
t15=t257*t198;
t180=t15+t207;
int_v_list220[15]=t180;
t15=t257*t180;
t207=t15+t26;
int_v_list320[21]=t207;
t15=t51*t207;
t26=t15+t166;
int_v_list330[35]=t26;
t15=t157*t183;
t166=t257*t131;
t207=t166+t15;
t15=t29*t207;
t166=t157*t131;
t217=t257*t185;
t221=t217+t166;
int_v_list130[14]=t221;
t166=t8*t221;
t217=t166+t15;
t15=t189+t184;
t166=t157*t191;
t225=t257*t183;
t227=t225+t166;
t166=t157*t227;
t225=t166+t15;
t15=t257*t207;
t166=t15+t225;
t15=t157*t166;
t166=t15+t217;
t15=t194+t186;
t217=t157*t207;
t207=t217+t15;
t15=t257*t221;
t217=t15+t207;
int_v_list230[24]=t217;
t15=t257*t217;
t207=t15+t166;
int_v_list330[34]=t207;
t15=t157*t53;
t166=t2+t15;
t15=t257*t55;
t217=t15+t166;
t15=t9*t217;
t166=t103+t15;
t15=t111+t166;
t103=t9*t53;
t111=t157*t122;
t166=t111+t103;
t103=t257*t115;
t111=t103+t166;
t103=t157*t111;
t166=t103+t15;
t15=t9*t55;
t103=t157*t115;
t221=t103+t15;
t15=t257*t117;
t103=t15+t221;
t15=t257*t103;
t221=t15+t166;
t15=t24*t221;
t166=t24*t115;
t225=t157*t197;
t227=t225+t166;
t166=t257*t199;
t225=t166+t227;
t166=t29*t225;
t227=t166+t15;
t15=t24*t117;
t166=t157*t199;
t232=t166+t15;
t15=t257*t202;
t166=t15+t232;
int_v_list130[13]=t166;
t15=t8*t166;
t232=t15+t227;
t15=t24*t111;
t111=t192+t15;
t15=t193+t111;
t111=t24*t122;
t192=t157*t206;
t193=t192+t111;
t111=t257*t197;
t192=t111+t193;
t111=t157*t192;
t192=t111+t15;
t15=t257*t225;
t111=t15+t192;
t15=t157*t111;
t111=t15+t232;
t15=t24*t103;
t192=t121+t15;
t15=t200+t192;
t121=t157*t225;
t192=t121+t15;
t15=t257*t166;
t121=t15+t192;
int_v_list230[23]=t121;
t15=t257*t121;
t121=t15+t111;
int_v_list330[33]=t121;
t15=t157*t88;
t111=t257*t90;
t166=t111+t15;
t15=t1*t166;
t111=t143+t15;
t15=t147+t111;
t111=t157*t158;
t192=t91+t111;
t91=t257*t151;
t111=t91+t192;
t91=t157*t111;
t192=t91+t15;
t15=t157*t151;
t91=t1*t90;
t193=t91+t15;
t15=t257*t153;
t91=t15+t193;
t15=t257*t91;
t193=t15+t192;
t15=t9*t193;
t192=t9*t151;
t200=t157*t213;
t225=t200+t192;
t192=t257*t215;
t200=t192+t225;
t192=t29*t200;
t225=t192+t15;
t15=t9*t153;
t192=t157*t215;
t227=t192+t15;
t15=t257*t218;
t192=t15+t227;
int_v_list130[12]=t192;
t15=t8*t192;
t227=t15+t225;
t15=t9*t111;
t111=t205+t15;
t15=t210+t111;
t111=t9*t158;
t225=t157*t223;
t232=t225+t111;
t225=t257*t213;
t235=t225+t232;
t225=t157*t235;
t232=t225+t15;
t15=t257*t200;
t225=t15+t232;
t15=t157*t225;
t225=t15+t227;
t15=t9*t91;
t227=t13+t15;
t15=t216+t227;
t227=t157*t200;
t200=t227+t15;
t15=t257*t192;
t192=t15+t200;
int_v_list230[22]=t192;
t15=t257*t192;
t192=t15+t225;
int_v_list330[32]=t192;
t15=t157*t178;
t200=t257*t48;
t225=t200+t15;
t15=t157*t225;
t200=t177+t15;
t15=t157*t48;
t177=t257*t169;
t227=t177+t15;
t15=t257*t227;
t177=t15+t200;
t15=t24*t177;
t200=t29*t225;
t232=t8*t227;
t235=t232+t200;
t200=t157*t236;
t232=t257*t178;
t236=t232+t200;
t200=t157*t236;
t232=t14*t178;
t236=int_v_oo2zeta12*t48;
t238=t236+t232;
t232=t238+t200;
t200=t257*t225;
t225=t200+t232;
t200=t157*t225;
t225=t200+t235;
t200=t257*t177;
t232=t200+t225;
t200=t44*t232;
t225=t200+t15;
t15=t29*t227;
t200=t157*t169;
t232=t257*t233;
t235=t232+t200;
int_v_list120[6]=t235;
t200=t8*t235;
t232=t200+t15;
t15=t157*t177;
t200=t15+t232;
t15=t157*t227;
t232=t240+t15;
t15=t257*t235;
t235=t15+t232;
int_v_list220[12]=t235;
t15=t257*t235;
t232=t15+t200;
int_v_list320[18]=t232;
t15=t51*t232;
t200=t15+t225;
int_v_list330[31]=t200;
t15=t157*t245;
t225=t257*t247;
t232=t225+t15;
t15=t29*t232;
t225=t157*t247;
t236=t257*t248;
t238=t236+t225;
int_v_list130[10]=t238;
t225=t8*t238;
t236=t225+t15;
t15=t157*t32;
t225=t257*t245;
t240=t225+t15;
t15=t157*t240;
t225=t250+t15;
t15=t257*t232;
t240=t15+t225;
t15=t157*t240;
t225=t15+t236;
t15=t157*t232;
t232=t253+t15;
t15=t257*t238;
t236=t15+t232;
int_v_list230[20]=t236;
t15=t257*t236;
t232=t15+t225;
int_v_list330[30]=t232;
t15=t25*t34;
t225=t43*t35;
t236=t225+t15;
t15=t14*t236;
t225=t25*t35;
t35=t43*t37;
t37=t35+t225;
int_v_list130[9]=t37;
t35=int_v_oo2zeta12*t37;
t225=t35+t15;
t15=t25*t5;
t5=t43*t34;
t34=t5+t15;
t5=t157*t34;
t15=t257*t236;
t35=t15+t5;
t5=t157*t35;
t15=t5+t225;
t5=t157*t236;
t35=t257*t37;
t225=t35+t5;
int_v_list230[19]=t225;
t5=t257*t225;
t35=t5+t15;
int_v_list330[29]=t35;
t5=t25*t74;
t15=t43*t77;
t225=t15+t5;
t5=t14*t225;
t15=t25*t27;
t238=t43*t17;
t240=t238+t15;
t15=t157*t240;
t238=t25*t17;
t249=t43*t21;
t250=t249+t238;
t238=t257*t250;
t249=t238+t15;
t15=t1*t249;
t238=t15+t5;
t5=t25*t77;
t15=t44*t21;
t251=t51*t40;
t253=t251+t15;
t15=t43*t253;
t251=t15+t5;
int_v_list130[8]=t251;
t5=int_v_oo2zeta12*t251;
t15=t5+t238;
t5=t25*t80;
t80=t43*t74;
t74=t80+t5;
t5=t157*t74;
t80=t1*t240;
t238=t80+t5;
t5=t257*t225;
t256=t5+t238;
t5=t157*t256;
t238=t5+t15;
t5=t157*t225;
t15=t1*t250;
t256=t15+t5;
t5=t257*t251;
t15=t5+t256;
int_v_list230[18]=t15;
t5=t257*t15;
t15=t5+t238;
int_v_list330[28]=t15;
t5=t25*t106;
t238=t1*t17;
t17=t238+t5;
t5=t43*t109;
t238=t5+t17;
t5=t14*t238;
t17=t25*t109;
t256=t1*t21;
t266=t256+t17;
t17=t70*t21;
t270=t86*t40;
t273=t270+t17;
t17=t43*t273;
t270=t17+t266;
int_v_list130[7]=t270;
t17=int_v_oo2zeta12*t270;
t266=t17+t5;
t5=t25*t112;
t17=t1*t27;
t27=t17+t5;
t5=t43*t106;
t17=t5+t27;
t5=t157*t17;
t27=t257*t238;
t106=t27+t5;
t5=t157*t106;
t27=t5+t266;
t5=t157*t238;
t106=t257*t270;
t112=t106+t5;
int_v_list230[17]=t112;
t5=t257*t112;
t106=t5+t27;
int_v_list330[27]=t106;
t5=t25*t63;
t27=t43*t57;
t112=t27+t5;
t5=t157*t112;
t27=t25*t7;
t7=t43*t10;
t266=t7+t27;
t7=t1*t266;
t27=t7+t5;
t5=t25*t57;
t57=t43*t60;
t274=t57+t5;
t5=t257*t274;
t57=t5+t27;
t5=t9*t57;
t27=t25*t129;
t275=t43*t132;
t278=t275+t27;
t27=t14*t278;
t275=t27+t5;
t5=t25*t132;
t27=t43*t137;
t132=t27+t5;
int_v_list130[6]=t132;
t5=int_v_oo2zeta12*t132;
t27=t5+t275;
t5=t9*t112;
t137=t25*t145;
t145=t43*t129;
t129=t145+t137;
t137=t157*t129;
t145=t137+t5;
t5=t257*t278;
t137=t5+t145;
t5=t157*t137;
t137=t5+t27;
t5=t9*t274;
t27=t157*t278;
t145=t27+t5;
t5=t257*t132;
t27=t5+t145;
int_v_list230[16]=t27;
t5=t257*t27;
t27=t5+t137;
int_v_list330[26]=t27;
t5=t25*t98;
t98=t146+t5;
t5=t43*t92;
t137=t5+t98;
t5=t157*t137;
t98=t25*t92;
t145=t36+t98;
t36=t43*t95;
t98=t36+t145;
t36=t257*t98;
t145=t36+t5;
t5=t1*t145;
t36=t44*t137;
t146=t51*t98;
t275=t146+t36;
t36=t14*t275;
t146=t36+t5;
t5=t44*t98;
t36=t25*t95;
t281=t1*t22;
t282=t281+t36;
t36=t43*t38;
t38=t36+t282;
int_v_list120[3]=t38;
t36=t51*t38;
t282=t36+t5;
int_v_list130[5]=t282;
t5=int_v_oo2zeta12*t282;
t36=t5+t146;
t5=t1*t137;
t146=t25*t170;
t170=t1*t63;
t63=t170+t146;
t146=t43*t167;
t167=t146+t63;
t63=t157*t167;
t146=t63+t5;
t5=t257*t275;
t63=t5+t146;
t5=t157*t63;
t63=t5+t36;
t5=t1*t98;
t36=t157*t275;
t146=t36+t5;
t5=t257*t282;
t36=t5+t146;
int_v_list230[15]=t36;
t5=t257*t36;
t36=t5+t63;
int_v_list330[25]=t36;
t5=t25*t183;
t63=t9*t92;
t92=t63+t5;
t5=t43*t131;
t63=t5+t92;
t5=t14*t63;
t92=t25*t131;
t131=t9*t95;
t146=t131+t92;
t92=t43*t185;
t131=t92+t146;
int_v_list130[4]=t131;
t92=int_v_oo2zeta12*t131;
t146=t92+t5;
t5=t25*t191;
t92=t105+t5;
t5=t43*t183;
t105=t5+t92;
t5=t157*t105;
t92=t257*t63;
t170=t92+t5;
t5=t157*t170;
t92=t5+t146;
t5=t157*t63;
t146=t257*t131;
t170=t146+t5;
int_v_list230[14]=t170;
t5=t257*t170;
t146=t5+t92;
int_v_list330[24]=t146;
t5=t25*t53;
t53=t43*t55;
t92=t53+t5;
t5=t9*t92;
t53=t25*t122;
t122=t43*t115;
t170=t122+t53;
t53=t157*t170;
t122=t53+t5;
t5=t25*t115;
t53=t43*t117;
t115=t53+t5;
t5=t257*t115;
t53=t5+t122;
t5=t24*t53;
t122=t25*t197;
t183=t43*t199;
t185=t183+t122;
t122=t14*t185;
t183=t122+t5;
t5=t25*t199;
t122=t43*t202;
t191=t122+t5;
int_v_list130[3]=t191;
t5=int_v_oo2zeta12*t191;
t122=t5+t183;
t5=t24*t170;
t183=t25*t206;
t199=t43*t197;
t197=t199+t183;
t183=t157*t197;
t199=t183+t5;
t5=t257*t185;
t183=t5+t199;
t5=t157*t183;
t183=t5+t122;
t5=t24*t115;
t122=t157*t185;
t199=t122+t5;
t5=t257*t191;
t122=t5+t199;
int_v_list230[13]=t122;
t5=t257*t122;
t122=t5+t183;
int_v_list330[23]=t122;
t5=t25*t88;
t183=t2+t5;
t2=t43*t90;
t5=t2+t183;
t2=t1*t5;
t183=t25*t158;
t158=t56+t183;
t56=t43*t151;
t151=t56+t158;
t56=t157*t151;
t158=t56+t2;
t2=t44*t5;
t56=t25*t90;
t183=t61+t56;
t56=t43*t154;
t199=t56+t183;
t56=t51*t199;
t183=t56+t2;
t2=t257*t183;
t56=t2+t158;
t2=t9*t56;
t158=t25*t213;
t202=t120+t158;
t120=t43*t215;
t158=t120+t202;
t120=t14*t158;
t202=t120+t2;
t2=t25*t215;
t120=t126+t2;
t2=t43*t218;
t126=t2+t120;
int_v_list130[2]=t126;
t2=int_v_oo2zeta12*t126;
t120=t2+t202;
t2=t9*t151;
t202=t25*t223;
t206=t139+t202;
t139=t43*t213;
t202=t139+t206;
t139=t157*t202;
t206=t139+t2;
t139=t257*t158;
t213=t139+t206;
t139=t157*t213;
t206=t139+t120;
t120=t9*t183;
t139=t157*t158;
t213=t139+t120;
t120=t257*t126;
t139=t120+t213;
int_v_list230[12]=t139;
t120=t257*t139;
t139=t120+t206;
int_v_list330[22]=t139;
t120=t9*t88;
t88=t25*t178;
t206=t88+t120;
t88=t43*t48;
t120=t88+t206;
t88=t157*t120;
t206=t9*t90;
t213=t25*t48;
t215=t213+t206;
t206=t43*t169;
t213=t206+t215;
t206=t257*t213;
t215=t206+t88;
t88=t1*t215;
t206=t44*t120;
t218=t51*t213;
t223=t218+t206;
t206=t14*t223;
t218=t206+t88;
t88=t44*t213;
t206=t9*t154;
t283=t25*t169;
t285=t283+t206;
t206=t43*t233;
t233=t206+t285;
int_v_list120[0]=t233;
t206=t51*t233;
t283=t206+t88;
int_v_list130[1]=t283;
t88=int_v_oo2zeta12*t283;
t206=t88+t218;
t88=t1*t120;
t218=t25*t237;
t237=t111+t218;
t111=t43*t229;
t218=t111+t237;
t111=t157*t218;
t229=t111+t88;
t88=t257*t223;
t111=t88+t229;
t88=t157*t111;
t111=t88+t206;
t88=t1*t213;
t206=t157*t223;
t229=t206+t88;
t88=t257*t283;
t206=t88+t229;
int_v_list230[11]=t206;
t88=t257*t206;
t206=t88+t111;
int_v_list330[21]=t206;
t88=t24*t48;
t48=t25*t245;
t111=t48+t88;
t48=t43*t247;
t88=t48+t111;
t48=t14*t88;
t111=t24*t169;
t169=t25*t247;
t229=t169+t111;
t111=t43*t248;
t169=t111+t229;
int_v_list130[0]=t169;
t111=int_v_oo2zeta12*t169;
t229=t111+t48;
t48=t24*t178;
t111=t25*t32;
t32=t111+t48;
t48=t43*t245;
t111=t48+t32;
t32=t157*t111;
t48=t257*t88;
t178=t48+t32;
t32=t157*t178;
t48=t32+t229;
t32=t157*t88;
t178=t257*t169;
t229=t178+t32;
int_v_list230[10]=t229;
t32=t257*t229;
t178=t32+t48;
int_v_list330[20]=t178;
t32=t25*t34;
t34=t23+t32;
t23=t43*t236;
t32=t23+t34;
t23=t157*t32;
t34=t25*t236;
t48=t33+t34;
t33=t43*t37;
t34=t33+t48;
int_v_list230[9]=t34;
t33=t257*t34;
t48=t33+t23;
int_v_list330[19]=t48;
t23=t75+t68;
t33=t25*t74;
t68=t33+t23;
t23=t43*t225;
t33=t23+t68;
t23=t157*t33;
t68=t25*t240;
t74=t3+t68;
t3=t43*t250;
t68=t3+t74;
t3=t1*t68;
t74=t3+t23;
t23=t44*t68;
t75=t25*t250;
t229=t12+t75;
t12=t25*t21;
t21=t43*t40;
t40=t21+t12;
int_v_list120[5]=t40;
t12=t43*t40;
t21=t12+t229;
int_v_list220[5]=t21;
t12=t51*t21;
t75=t12+t23;
int_v_list230[8]=t75;
t12=t257*t75;
t23=t12+t74;
int_v_list330[18]=t23;
t12=t101+t80;
t74=t107+t12;
t12=t25*t17;
t17=t12+t74;
t12=t43*t238;
t74=t12+t17;
t12=t157*t74;
t17=t9*t250;
t80=t70*t68;
t101=t80+t17;
t17=t86*t21;
t80=t17+t101;
int_v_list230[7]=t80;
t17=t257*t80;
t101=t17+t12;
int_v_list330[17]=t101;
t12=t58+t52;
t17=t25*t112;
t52=t17+t12;
t12=t43*t274;
t17=t12+t52;
t12=t9*t17;
t52=t140+t133;
t58=t25*t129;
t107=t58+t52;
t52=t43*t278;
t58=t52+t107;
t52=t157*t58;
t107=t52+t12;
t12=t148+t141;
t52=t25*t278;
t129=t52+t12;
t12=t43*t132;
t52=t12+t129;
int_v_list230[6]=t52;
t12=t257*t52;
t129=t12+t107;
int_v_list330[16]=t129;
t12=t87+t7;
t7=t93+t12;
t12=t25*t137;
t87=t12+t7;
t7=t43*t98;
t12=t7+t87;
t7=t1*t12;
t87=t1*t112;
t93=t161+t87;
t87=t152+t93;
t93=t25*t167;
t107=t93+t87;
t87=t43*t275;
t93=t87+t107;
t87=t157*t93;
t107=t87+t7;
t7=t44*t12;
t87=t25*t10;
t112=t43*t22;
t133=t112+t87;
t87=t1*t133;
t112=t171+t87;
t140=t174+t112;
t112=t25*t98;
t141=t112+t140;
t112=t43*t38;
t140=t112+t141;
int_v_list220[3]=t140;
t112=t51*t140;
t141=t112+t7;
int_v_list230[5]=t141;
t7=t257*t141;
t112=t7+t107;
int_v_list330[15]=t112;
t7=t9*t137;
t107=t184+t7;
t7=t189+t107;
t107=t25*t105;
t105=t107+t7;
t7=t43*t63;
t107=t7+t105;
t7=t157*t107;
t105=t9*t98;
t137=t186+t105;
t105=t194+t137;
t137=t25*t63;
t148=t137+t105;
t105=t43*t131;
t137=t105+t148;
int_v_list230[4]=t137;
t105=t257*t137;
t148=t105+t7;
int_v_list330[14]=t148;
t7=t25*t170;
t105=t116+t7;
t7=t43*t115;
t116=t7+t105;
t7=t24*t116;
t105=t25*t197;
t152=t204+t105;
t105=t43*t185;
t161=t105+t152;
t105=t157*t161;
t152=t105+t7;
t7=t25*t185;
t105=t209+t7;
t7=t43*t191;
t167=t7+t105;
int_v_list230[3]=t167;
t7=t257*t167;
t105=t7+t152;
int_v_list330[13]=t105;
t7=t1*t92;
t152=t143+t7;
t7=t147+t152;
t143=t25*t151;
t147=t143+t7;
t7=t43*t183;
t143=t7+t147;
t7=t9*t143;
t147=t1*t170;
t151=t205+t147;
t147=t210+t151;
t151=t25*t202;
t152=t151+t147;
t147=t43*t158;
t151=t147+t152;
t147=t157*t151;
t152=t147+t7;
t147=t1*t115;
t170=t13+t147;
t13=t216+t170;
t147=t25*t158;
t170=t147+t13;
t13=t43*t126;
t147=t13+t170;
int_v_list230[2]=t147;
t13=t257*t147;
t170=t13+t152;
int_v_list330[12]=t170;
t13=t9*t5;
t152=t16+t13;
t13=t20+t152;
t16=t25*t120;
t20=t16+t13;
t13=t43*t213;
t16=t13+t20;
t13=t1*t16;
t20=t39+t2;
t2=t222+t20;
t20=t25*t218;
t39=t20+t2;
t2=t43*t223;
t20=t2+t39;
t2=t157*t20;
t39=t2+t13;
t2=t44*t16;
t13=t9*t199;
t152=t226+t13;
t13=t239+t152;
t152=t25*t213;
t171=t152+t13;
t13=t43*t233;
t152=t13+t171;
int_v_list220[0]=t152;
t13=t51*t152;
t171=t13+t2;
int_v_list230[1]=t171;
t2=t257*t171;
t13=t2+t39;
int_v_list330[11]=t13;
t2=t24*t120;
t39=t47+t2;
t2=t219+t39;
t39=t25*t111;
t47=t39+t2;
t2=t43*t88;
t39=t2+t47;
t2=t157*t39;
t47=t24*t213;
t111=t30+t47;
t30=t224+t111;
t47=t25*t88;
t111=t47+t30;
t30=t43*t169;
t47=t30+t111;
int_v_list230[0]=t47;
t30=t257*t47;
t111=t30+t2;
int_v_list330[10]=t111;
t2=t29*t236;
t30=t8*t37;
t37=t30+t2;
t2=t25*t32;
t30=t2+t37;
t2=t43*t34;
t32=t2+t30;
int_v_list330[9]=t32;
t2=t29*t225;
t30=t8*t251;
t34=t30+t2;
t2=t25*t33;
t30=t2+t34;
t2=t43*t75;
t33=t2+t30;
int_v_list330[8]=t33;
t2=t29*t238;
t30=t3+t2;
t2=t8*t270;
t3=t2+t30;
t2=t25*t74;
t30=t2+t3;
t2=t43*t80;
t3=t2+t30;
int_v_list330[7]=t3;
t2=t29*t278;
t30=t8*t132;
t34=t30+t2;
t2=t25*t58;
t30=t2+t34;
t2=t43*t52;
t34=t2+t30;
int_v_list330[6]=t34;
t2=t29*t275;
t30=t1*t17;
t37=t30+t2;
t2=t8*t282;
t30=t2+t37;
t2=t25*t93;
t37=t2+t30;
t2=t43*t141;
t30=t2+t37;
int_v_list330[5]=t30;
t2=t9*t12;
t37=t29*t63;
t52=t37+t2;
t2=t8*t131;
t37=t2+t52;
t2=t25*t107;
t52=t2+t37;
t2=t43*t137;
t37=t2+t52;
int_v_list330[4]=t37;
t2=t29*t185;
t52=t8*t191;
t58=t52+t2;
t2=t25*t161;
t52=t2+t58;
t2=t43*t167;
t58=t2+t52;
int_v_list330[3]=t58;
t2=t29*t158;
t52=t1*t116;
t63=t52+t2;
t2=t8*t126;
t52=t2+t63;
t2=t25*t151;
t63=t2+t52;
t2=t43*t147;
t52=t2+t63;
int_v_list330[2]=t52;
t2=t29*t223;
t63=t7+t2;
t2=t8*t283;
t7=t2+t63;
t2=t25*t20;
t20=t2+t7;
t2=t43*t171;
t7=t2+t20;
int_v_list330[1]=t7;
t2=t24*t16;
t20=t29*t88;
t24=t20+t2;
t2=t8*t169;
t20=t2+t24;
t2=t25*t39;
t24=t2+t20;
t2=t43*t47;
t20=t2+t24;
int_v_list330[0]=t20;
t2=t4*int_v_list003[0];
t24=t6*int_v_list002[0];
t39=t24+t2;
t2=t1*t39;
t24=t14*t10;
t39=t24+t2;
t47=int_v_oo2zeta12*t22;
t63=t47+t39;
t39=t4*t11;
t74=t39+t63;
t39=t6*t67;
t63=t39+t74;
t39=t9*t63;
t74=t29*t19;
t75=t74+t39;
t39=t8*t71;
t74=t39+t75;
t39=t4*t28;
t75=t39+t74;
t39=t6*t84;
t74=t39+t75;
int_v_list320[59]=t74;
t39=t14*t55;
t75=int_v_oo2zeta12*t118;
t80=t75+t39;
t88=t4*t54;
t93=t88+t80;
t88=t4*t55;
t107=t6*t118;
t120=t107+t88;
t88=t6*t120;
t107=t88+t93;
t88=t1*t107;
t93=t29*t66;
t126=t93+t88;
t93=t1*t118;
t131=t4*t60;
t132=t131+t93;
t131=t6*t138;
t137=t131+t132;
int_v_list120[16]=t137;
t131=t8*t137;
t132=t131+t126;
t126=t4*t65;
t131=t126+t132;
t126=t1*t120;
t132=t14*t60;
t141=t132+t126;
t147=int_v_oo2zeta12*t138;
t151=t147+t141;
t141=t4*t66;
t158=t141+t151;
t141=t6*t137;
t151=t141+t158;
int_v_list220[34]=t151;
t141=t6*t151;
t158=t141+t131;
int_v_list320[58]=t158;
t131=t14*t90;
t141=int_v_oo2zeta12*t154;
t161=t141+t131;
t167=t4*t89;
t169=t167+t161;
t167=t6*t172;
t171=t167+t169;
t167=t1*t171;
t169=t29*t100;
t174=t169+t167;
t169=t8*t165;
t184=t169+t174;
t169=t4*t96;
t174=t169+t184;
t169=t6*t175;
t184=t169+t174;
int_v_list320[57]=t184;
t169=t29*t125;
t174=t4*t117;
t185=t6*t203;
t186=t185+t174;
int_v_list120[14]=t186;
t174=t8*t186;
t185=t174+t169;
t169=t4*t124;
t174=t169+t185;
t169=t14*t117;
t185=int_v_oo2zeta12*t203;
t189=t185+t169;
t191=t4*t125;
t194=t191+t189;
t191=t6*t186;
t197=t191+t194;
int_v_list220[32]=t197;
t191=t6*t197;
t194=t191+t174;
int_v_list320[56]=t194;
t174=t29*t160;
t191=t4*t153;
t202=t6*t220;
t204=t202+t191;
int_v_list120[13]=t204;
t191=t8*t204;
t202=t191+t174;
t174=t4*t155;
t191=t174+t202;
t174=t14*t153;
t202=int_v_oo2zeta12*t220;
t205=t202+t174;
t209=t4*t160;
t210=t209+t205;
t205=t6*t204;
t209=t205+t210;
int_v_list220[31]=t209;
t205=t6*t209;
t210=t205+t191;
int_v_list320[55]=t210;
t191=t29*t182;
t205=t8*t244;
t216=t205+t191;
t191=t4*t181;
t4=t191+t216;
t191=t6*t243;
t6=t191+t4;
int_v_list320[54]=t6;
t4=t157*t28;
t191=t257*t84;
t205=t191+t4;
int_v_list320[53]=t205;
t4=t1*t63;
t63=t157*t65;
t191=t63+t4;
t63=t257*t151;
t216=t63+t191;
int_v_list320[52]=t216;
t63=t157*t96;
t191=t257*t175;
t218=t191+t63;
int_v_list320[51]=t218;
t63=t9*t107;
t107=t157*t124;
t191=t107+t63;
t63=t257*t197;
t107=t63+t191;
int_v_list320[50]=t107;
t63=t157*t155;
t191=t167+t63;
t63=t257*t209;
t167=t63+t191;
int_v_list320[49]=t167;
t63=t157*t181;
t191=t257*t243;
t219=t191+t63;
int_v_list320[48]=t219;
t63=t25*t28;
t28=t43*t84;
t84=t28+t63;
int_v_list320[47]=t84;
t28=t25*t65;
t63=t43*t151;
t65=t63+t28;
int_v_list320[46]=t65;
t28=t25*t96;
t63=t4+t28;
t4=t43*t175;
t28=t4+t63;
int_v_list320[45]=t28;
t4=t25*t124;
t63=t43*t197;
t96=t63+t4;
int_v_list320[44]=t96;
t4=t25*t155;
t63=t88+t4;
t4=t43*t209;
t88=t4+t63;
int_v_list320[43]=t88;
t4=t9*t171;
t63=t25*t181;
t124=t63+t4;
t4=t43*t243;
t63=t4+t124;
int_v_list320[42]=t63;
t4=t14*t19;
t124=int_v_oo2zeta12*t71;
t151=t124+t4;
t4=t157*t208;
t124=t4+t151;
t4=t157*t19;
t155=t257*t71;
t171=t155+t4;
int_v_list220[29]=t171;
t4=t257*t171;
t155=t4+t124;
int_v_list320[41]=t155;
t4=t157*t11;
t124=t257*t67;
t171=t124+t4;
t4=t1*t171;
t124=t14*t66;
t171=t124+t4;
t4=int_v_oo2zeta12*t137;
t175=t4+t171;
t171=t157*t269;
t181=t171+t175;
t171=t157*t66;
t175=t171+t162;
t162=t257*t137;
t171=t162+t175;
int_v_list220[28]=t171;
t162=t257*t171;
t171=t162+t181;
int_v_list320[40]=t171;
t162=t14*t100;
t175=int_v_oo2zeta12*t165;
t181=t175+t162;
t191=t157*t272;
t197=t191+t181;
t181=t157*t100;
t100=t257*t165;
t165=t100+t181;
int_v_list220[27]=t165;
t100=t257*t165;
t165=t100+t197;
int_v_list320[39]=t165;
t100=t157*t54;
t181=t2+t100;
t100=t257*t120;
t191=t100+t181;
t100=t9*t191;
t181=t14*t125;
t191=t181+t100;
t100=int_v_oo2zeta12*t186;
t197=t100+t191;
t191=t157*t277;
t208=t191+t197;
t191=t9*t120;
t197=t157*t125;
t209=t197+t191;
t191=t257*t186;
t197=t191+t209;
int_v_list220[26]=t197;
t191=t257*t197;
t197=t191+t208;
int_v_list320[38]=t197;
t191=t157*t89;
t208=t257*t172;
t209=t208+t191;
t191=t1*t209;
t208=t14*t160;
t209=t208+t191;
t191=int_v_oo2zeta12*t204;
t222=t191+t209;
t209=t157*t279;
t223=t209+t222;
t209=t157*t160;
t222=t163+t209;
t163=t257*t204;
t209=t163+t222;
int_v_list220[25]=t209;
t163=t257*t209;
t209=t163+t223;
int_v_list320[37]=t209;
t163=t14*t182;
t222=int_v_oo2zeta12*t244;
t223=t222+t163;
t224=t157*t286;
t225=t224+t223;
t223=t157*t182;
t182=t257*t244;
t224=t182+t223;
int_v_list220[24]=t224;
t182=t257*t224;
t223=t182+t225;
int_v_list320[36]=t223;
t182=t157*t42;
t224=t25*t19;
t19=t43*t71;
t71=t19+t224;
int_v_list220[23]=t71;
t19=t257*t71;
t224=t19+t182;
int_v_list320[35]=t224;
t19=t25*t11;
t11=t43*t67;
t67=t11+t19;
t11=t1*t67;
t19=t157*t212;
t67=t19+t11;
t19=t25*t66;
t66=t43*t137;
t137=t66+t19;
int_v_list220[22]=t137;
t19=t257*t137;
t66=t19+t67;
int_v_list320[34]=t66;
t19=t157*t135;
t67=t257*t252;
t182=t67+t19;
int_v_list320[33]=t182;
t19=t25*t54;
t54=t43*t120;
t67=t54+t19;
t19=t9*t67;
t54=t157*t123;
t120=t54+t19;
t19=t25*t125;
t54=t43*t186;
t125=t54+t19;
int_v_list220[20]=t125;
t19=t257*t125;
t54=t19+t120;
int_v_list320[32]=t54;
t19=t25*t89;
t89=t2+t19;
t2=t43*t172;
t19=t2+t89;
t2=t1*t19;
t89=t157*t45;
t120=t89+t2;
t2=t25*t160;
t89=t126+t2;
t2=t43*t204;
t126=t2+t89;
int_v_list220[19]=t126;
t2=t257*t126;
t89=t2+t120;
int_v_list320[31]=t89;
t2=t157*t188;
t120=t257*t230;
t160=t120+t2;
int_v_list320[30]=t160;
t2=t25*t42;
t42=t151+t2;
t2=t43*t71;
t71=t2+t42;
int_v_list320[29]=t71;
t2=t4+t124;
t4=t25*t212;
t42=t4+t2;
t2=t43*t137;
t4=t2+t42;
int_v_list320[28]=t4;
t2=t162+t11;
t11=t175+t2;
t2=t25*t135;
t42=t2+t11;
t2=t43*t252;
t11=t2+t42;
int_v_list320[27]=t11;
t2=t100+t181;
t42=t25*t123;
t100=t42+t2;
t2=t43*t125;
t42=t2+t100;
int_v_list320[26]=t42;
t2=t1*t67;
t67=t208+t2;
t2=t191+t67;
t67=t25*t45;
t45=t67+t2;
t2=t43*t126;
t67=t2+t45;
int_v_list320[25]=t67;
t2=t9*t19;
t19=t163+t2;
t2=t222+t19;
t19=t25*t188;
t45=t19+t2;
t2=t43*t230;
t19=t2+t45;
int_v_list320[24]=t19;
t2=t29*t179;
t45=t47+t24;
t24=t157*t82;
t47=t24+t45;
t24=t157*t10;
t10=t257*t22;
t22=t10+t24;
t10=t257*t22;
t24=t10+t47;
t10=t1*t24;
t24=t10+t2;
t2=t157*t60;
t10=t281+t2;
t2=t257*t138;
t47=t2+t10;
int_v_list120[10]=t47;
t2=t8*t47;
t10=t2+t24;
t2=t157*t176;
t24=t2+t10;
t2=t1*t22;
t10=t132+t2;
t2=t147+t10;
t10=t157*t179;
t22=t10+t2;
t2=t257*t47;
t10=t2+t22;
int_v_list220[16]=t10;
t2=t257*t10;
t10=t2+t24;
int_v_list320[22]=t10;
t2=t157*int_v_list003[0];
t22=t257*int_v_list002[0];
t24=t22+t2;
t2=t1*t24;
t22=t39+t2;
t2=t75+t22;
t22=t157*t217;
t24=t22+t2;
t2=t157*t55;
t22=t61+t2;
t2=t257*t118;
t39=t2+t22;
t2=t257*t39;
t22=t2+t24;
t2=t9*t22;
t22=t29*t103;
t24=t22+t2;
t2=t9*t118;
t22=t157*t117;
t47=t22+t2;
t2=t257*t203;
t22=t2+t47;
int_v_list120[8]=t22;
t2=t8*t22;
t47=t2+t24;
t2=t157*t221;
t24=t2+t47;
t2=t9*t39;
t39=t169+t2;
t2=t185+t39;
t39=t157*t103;
t47=t39+t2;
t2=t257*t22;
t22=t2+t47;
int_v_list220[14]=t22;
t2=t257*t22;
t22=t2+t24;
int_v_list320[20]=t22;
t2=t157*t166;
t24=t161+t2;
t2=t157*t90;
t39=t257*t154;
t47=t39+t2;
t2=t257*t47;
t39=t2+t24;
t2=t1*t39;
t24=t29*t91;
t39=t24+t2;
t2=t157*t153;
t24=t156+t2;
t2=t257*t220;
t61=t2+t24;
int_v_list120[7]=t61;
t2=t8*t61;
t24=t2+t39;
t2=t157*t193;
t39=t2+t24;
t2=t1*t47;
t24=t174+t2;
t2=t202+t24;
t24=t157*t91;
t47=t24+t2;
t2=t257*t61;
t24=t2+t47;
int_v_list220[13]=t24;
t2=t257*t24;
t24=t2+t39;
int_v_list320[19]=t24;
t2=t14*t250;
t39=int_v_oo2zeta12*t40;
t47=t39+t2;
t2=t157*t249;
t39=t2+t47;
t2=t157*t250;
t47=t257*t40;
t61=t47+t2;
int_v_list220[11]=t61;
t2=t257*t61;
t47=t2+t39;
int_v_list320[17]=t47;
t2=t14*t274;
t39=t157*t266;
t61=t257*t133;
t75=t61+t39;
t39=t1*t75;
t61=t39+t2;
t2=t25*t60;
t39=t43*t138;
t60=t39+t2;
int_v_list120[4]=t60;
t2=int_v_oo2zeta12*t60;
t39=t2+t61;
t2=t157*t57;
t57=t2+t39;
t2=t157*t274;
t39=t87+t2;
t2=t257*t60;
t61=t2+t39;
int_v_list220[10]=t61;
t2=t257*t61;
t39=t2+t57;
int_v_list320[16]=t39;
t2=t14*t98;
t57=int_v_oo2zeta12*t38;
t61=t57+t2;
t2=t157*t145;
t57=t2+t61;
t2=t157*t98;
t61=t257*t38;
t75=t61+t2;
int_v_list220[9]=t75;
t2=t257*t75;
t61=t2+t57;
int_v_list320[15]=t61;
t2=t157*t92;
t57=t25*int_v_list003[0];
t75=t43*int_v_list002[0];
t82=t75+t57;
t57=t1*t82;
t75=t57+t2;
t2=t25*t55;
t55=t43*t118;
t82=t55+t2;
t2=t257*t82;
t55=t2+t75;
t2=t9*t55;
t55=t14*t115;
t75=t55+t2;
t2=t25*t117;
t55=t43*t203;
t87=t55+t2;
int_v_list120[2]=t87;
t2=int_v_oo2zeta12*t87;
t55=t2+t75;
t2=t157*t53;
t53=t2+t55;
t2=t9*t82;
t55=t157*t115;
t75=t55+t2;
t2=t257*t87;
t55=t2+t75;
int_v_list220[8]=t55;
t2=t257*t55;
t55=t2+t53;
int_v_list320[14]=t55;
t2=t157*t5;
t53=t257*t199;
t75=t53+t2;
t2=t1*t75;
t53=t14*t183;
t75=t53+t2;
t2=t25*t153;
t53=t93+t2;
t2=t43*t220;
t90=t2+t53;
int_v_list120[1]=t90;
t2=int_v_oo2zeta12*t90;
t53=t2+t75;
t2=t157*t56;
t56=t2+t53;
t2=t1*t199;
t53=t157*t183;
t75=t53+t2;
t2=t257*t90;
t53=t2+t75;
int_v_list220[7]=t53;
t2=t257*t53;
t53=t2+t56;
int_v_list320[13]=t53;
t2=t14*t213;
t14=int_v_oo2zeta12*t233;
t56=t14+t2;
t2=t157*t215;
t14=t2+t56;
t2=t157*t213;
t56=t257*t233;
t75=t56+t2;
int_v_list220[6]=t75;
t2=t257*t75;
t56=t2+t14;
int_v_list320[12]=t56;
t2=t157*t68;
t14=t257*t21;
t75=t14+t2;
int_v_list320[11]=t75;
t2=t157*t17;
t14=t25*t266;
t91=t45+t14;
t14=t43*t133;
t45=t14+t91;
t14=t1*t45;
t45=t14+t2;
t2=t147+t132;
t91=t25*t274;
t93=t91+t2;
t2=t43*t60;
t91=t2+t93;
int_v_list220[4]=t91;
t2=t257*t91;
t93=t2+t45;
int_v_list320[10]=t93;
t2=t157*t12;
t45=t257*t140;
t100=t45+t2;
int_v_list320[9]=t100;
t2=t25*t92;
t45=t80+t2;
t2=t43*t82;
t80=t2+t45;
t2=t9*t80;
t45=t157*t116;
t92=t45+t2;
t2=t25*t115;
t45=t189+t2;
t2=t43*t87;
t103=t2+t45;
int_v_list220[2]=t103;
t2=t257*t103;
t45=t2+t92;
int_v_list320[8]=t45;
t2=t131+t57;
t57=t141+t2;
t2=t25*t5;
t5=t2+t57;
t2=t43*t199;
t57=t2+t5;
t2=t1*t57;
t5=t157*t143;
t92=t5+t2;
t2=t1*t82;
t5=t174+t2;
t2=t202+t5;
t5=t25*t183;
t82=t5+t2;
t2=t43*t90;
t5=t2+t82;
int_v_list220[1]=t5;
t2=t257*t5;
t82=t2+t92;
int_v_list320[7]=t82;
t2=t157*t16;
t92=t257*t152;
t117=t92+t2;
int_v_list320[6]=t117;
t2=t29*t250;
t92=t8*t40;
t40=t92+t2;
t2=t25*t68;
t68=t2+t40;
t2=t43*t21;
t21=t2+t68;
int_v_list320[5]=t21;
t2=t29*t274;
t40=t8*t60;
t60=t40+t2;
t2=t25*t17;
t17=t2+t60;
t2=t43*t91;
t40=t2+t17;
int_v_list320[4]=t40;
t2=t29*t98;
t17=t14+t2;
t2=t8*t38;
t14=t2+t17;
t2=t25*t12;
t12=t2+t14;
t2=t43*t140;
t14=t2+t12;
int_v_list320[3]=t14;
t2=t29*t115;
t12=t8*t87;
t17=t12+t2;
t2=t25*t116;
t12=t2+t17;
t2=t43*t103;
t17=t2+t12;
int_v_list320[2]=t17;
t2=t29*t183;
t12=t1*t80;
t38=t12+t2;
t2=t8*t90;
t12=t2+t38;
t2=t25*t143;
t38=t2+t12;
t2=t43*t5;
t5=t2+t38;
int_v_list320[1]=t5;
t2=t9*t57;
t12=t29*t213;
t29=t12+t2;
t2=t8*t233;
t8=t2+t29;
t2=t25*t16;
t12=t2+t8;
t2=t43*t152;
t8=t2+t12;
int_v_list320[0]=t8;
t2=t9*t134;
t12=t44*t130;
t16=t12+t2;
t2=t51*t136;
t12=t2+t16;
int_v_list230[28]=t12;
t2=t70*t130;
t16=t86*t136;
t25=t16+t2;
int_v_list230[27]=t25;
t2=t9*t190;
t16=t44*t73;
t29=t16+t2;
t2=t51*t180;
t16=t2+t29;
int_v_list230[25]=t16;
t2=t9*t227;
t9=t44*t177;
t29=t9+t2;
t2=t51*t235;
t9=t2+t29;
int_v_list230[21]=t9;
t2=t157*t77;
t29=t256+t2;
t2=t257*t253;
t38=t2+t29;
int_v_list130[18]=t38;
t2=t157*t109;
t29=t257*t273;
t43=t29+t2;
int_v_list130[17]=t43;
t2=t1*t95;
t1=t44*t190;
t29=t1+t2;
t1=t51*t198;
t2=t1+t29;
int_v_list130[15]=t2;
t1=t157*t231;
t29=t128+t1;
t1=t257*t234;
t44=t1+t29;
int_v_list130[11]=t44;
return 1;}
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i1323AB.cc����������������������������������������������������0000644�0013352�0000144�00000124064�07713556646�020342� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i1323eAB(){
/* the cost is 2051 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
double t125;
double t126;
double t127;
double t128;
double t129;
double t130;
double t131;
double t132;
double t133;
double t134;
double t135;
double t136;
double t137;
double t138;
double t139;
double t140;
double t141;
double t142;
double t143;
double t144;
double t145;
double t146;
double t147;
double t148;
double t149;
double t150;
double t151;
double t152;
double t153;
double t154;
double t155;
double t156;
double t157;
double t158;
double t159;
double t160;
double t161;
double t162;
double t163;
double t164;
double t165;
double t166;
double t167;
double t168;
double t169;
double t170;
double t171;
double t172;
double t173;
double t174;
double t175;
double t176;
double t177;
double t178;
double t179;
double t180;
double t181;
double t182;
double t183;
double t184;
double t185;
double t186;
double t187;
double t188;
double t189;
double t190;
double t191;
double t192;
double t193;
double t194;
double t195;
double t196;
double t197;
double t198;
double t199;
double t200;
double t201;
double t202;
double t203;
double t204;
double t205;
double t206;
double t207;
double t208;
double t209;
double t210;
double t211;
double t212;
double t213;
double t214;
double t215;
double t216;
double t217;
double t218;
double t219;
double t220;
double t221;
double t222;
double t223;
double t224;
double t225;
double t226;
double t227;
double t228;
double t229;
double t230;
double t231;
double t232;
double t233;
double t234;
double t235;
double t236;
double t237;
double t238;
double t239;
double t240;
double t241;
double t242;
double t243;
double t244;
double t245;
double t246;
double t247;
double t248;
double t249;
double t250;
double t251;
double t252;
double t253;
double t254;
double t255;
double t256;
double t257;
double t258;
double t259;
double t260;
double t261;
double t262;
double t263;
double t264;
double t265;
double t266;
double t267;
double t268;
double t269;
double t270;
double t271;
double t272;
double t273;
double t274;
double t275;
double t276;
double t277;
double t278;
double t279;
double t280;
double t281;
double t282;
double t283;
double t284;
double t285;
t1=0.5*int_v_ooze;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=int_v_W0-int_v_p340;
double*restrictxx int_v_list004=int_v_list00[4];
t4=t3*int_v_list004[0];
t5=int_v_p340-int_v_r30;
t6=t5*int_v_list003[0];
t7=t6+t4;
t4=int_v_W0-int_v_p120;
t6=t4*t7;
t8=t6+t2;
t6=2*int_v_ooze;
t9=t6*0.5;
t10=t9*t8;
t11=int_v_zeta12*int_v_ooze;
t12=int_v_oo2zeta34*t11;
t11=(-1)*t12;
t12=t11*int_v_list003[0];
double*restrictxx int_v_list002=int_v_list00[2];
t13=int_v_oo2zeta34*int_v_list002[0];
t14=t13+t12;
t12=t3*t7;
t13=t12+t14;
t12=t3*int_v_list003[0];
t15=t5*int_v_list002[0];
t16=t15+t12;
t12=t5*t16;
t15=t12+t13;
t12=int_v_zeta34*int_v_ooze;
t13=int_v_oo2zeta12*t12;
t12=(-1)*t13;
t13=t12*t15;
t17=t13+t10;
t10=t11*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t18=int_v_oo2zeta34*int_v_list001[0];
t19=t18+t10;
t10=t3*t16;
t18=t10+t19;
t10=t3*int_v_list002[0];
t20=t5*int_v_list001[0];
t21=t20+t10;
t10=t5*t21;
t20=t10+t18;
t10=int_v_oo2zeta12*t20;
t18=t10+t17;
t17=t9*t7;
t22=t11*int_v_list004[0];
t23=int_v_oo2zeta34*int_v_list003[0];
t24=t23+t22;
double*restrictxx int_v_list005=int_v_list00[5];
t22=t3*int_v_list005[0];
t23=t5*int_v_list004[0];
t25=t23+t22;
t22=t3*t25;
t23=t22+t24;
t22=t5*t7;
t26=t22+t23;
t22=t4*t26;
t23=t22+t17;
t17=t4*t23;
t22=t17+t18;
t17=int_v_ooze*3;
t18=0.5*t17;
t17=t18*t22;
t27=t18*t15;
t28=int_v_zeta12*t6;
t29=int_v_oo2zeta34*t28;
t28=t29*(-1);
t29=t28*t7;
t30=int_v_oo2zeta34*2;
t31=t30*t16;
t32=t31+t29;
t29=t3*t26;
t31=t29+t32;
t29=t5*t15;
t32=t29+t31;
t29=t4*t32;
t31=t29+t27;
t27=int_v_zeta34*t6;
t6=int_v_oo2zeta12*t27;
t27=(-1)*t6;
t6=t27*t31;
t29=t6+t17;
t6=t18*t20;
t17=t28*t16;
t33=t30*t21;
t34=t33+t17;
t17=t3*t15;
t33=t17+t34;
t17=t5*t20;
t34=t17+t33;
t17=t4*t34;
t33=t17+t6;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list13=int_v_list1[3];
double*restrictxx int_v_list130=int_v_list13[0];
int_v_list130[29]=t33;
t6=int_v_oo2zeta12*2;
t17=t6*t33;
t35=t17+t29;
t17=t18*t23;
t29=t12*t32;
t36=t29+t17;
t17=int_v_oo2zeta12*t34;
t37=t17+t36;
t36=t18*t26;
t38=t28*t25;
t39=t30*t7;
t40=t39+t38;
t38=t11*int_v_list005[0];
t39=int_v_oo2zeta34*int_v_list004[0];
t41=t39+t38;
double*restrictxx int_v_list006=int_v_list00[6];
t38=t3*int_v_list006[0];
t39=t5*int_v_list005[0];
t42=t39+t38;
t38=t3*t42;
t39=t38+t41;
t38=t5*t25;
t43=t38+t39;
t38=t3*t43;
t39=t38+t40;
t38=t5*t26;
t40=t38+t39;
t38=t4*t40;
t39=t38+t36;
t36=t4*t39;
t38=t36+t37;
t36=t4*t38;
t37=t36+t35;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list33=int_v_list3[3];
double*restrictxx int_v_list330=int_v_list33[0];
int_v_list330[99]=t37;
t35=int_v_W2-int_v_p342;
t36=t35*int_v_list004[0];
t44=int_v_p342-int_v_r32;
t45=t44*int_v_list003[0];
t46=t45+t36;
t36=t4*t46;
t45=t1*t36;
t47=t35*t7;
t48=t44*t16;
t49=t48+t47;
t47=t12*t49;
t48=t47+t45;
t50=t35*t16;
t51=t44*t21;
t52=t51+t50;
t50=int_v_oo2zeta12*t52;
t51=t50+t48;
t48=t1*t46;
t53=t35*t25;
t54=t44*t7;
t55=t54+t53;
t53=t4*t55;
t54=t53+t48;
t53=t4*t54;
t56=t53+t51;
t51=t9*t56;
t53=t9*t49;
t57=t35*t26;
t58=t44*t15;
t59=t58+t57;
t57=t4*t59;
t58=t57+t53;
t57=t27*t58;
t60=t57+t51;
t57=t9*t52;
t61=t35*t15;
t62=t44*t20;
t63=t62+t61;
t61=t4*t63;
t62=t61+t57;
int_v_list130[28]=t62;
t61=t6*t62;
t64=t61+t60;
t60=t9*t54;
t61=t12*t59;
t65=t61+t60;
t66=int_v_oo2zeta12*t63;
t67=t66+t65;
t65=t9*t55;
t68=t35*t43;
t69=t44*t26;
t70=t69+t68;
t68=t4*t70;
t69=t68+t65;
t68=t4*t69;
t71=t68+t67;
t67=t4*t71;
t68=t67+t64;
int_v_list330[98]=t68;
t64=int_v_W1-int_v_p341;
t67=t64*int_v_list004[0];
t72=int_v_p341-int_v_r31;
t73=t72*int_v_list003[0];
t74=t73+t67;
t67=t4*t74;
t73=t1*t67;
t75=t64*t7;
t76=t72*t16;
t77=t76+t75;
t75=t12*t77;
t76=t75+t73;
t78=t64*t16;
t79=t72*t21;
t80=t79+t78;
t78=int_v_oo2zeta12*t80;
t79=t78+t76;
t76=t1*t74;
t81=t64*t25;
t82=t72*t7;
t83=t82+t81;
t81=t4*t83;
t82=t81+t76;
t81=t4*t82;
t84=t81+t79;
t79=t9*t84;
t81=t9*t77;
t85=t64*t26;
t86=t72*t15;
t87=t86+t85;
t85=t4*t87;
t86=t85+t81;
t85=t27*t86;
t88=t85+t79;
t85=t9*t80;
t89=t64*t15;
t90=t72*t20;
t91=t90+t89;
t89=t4*t91;
t90=t89+t85;
int_v_list130[27]=t90;
t89=t6*t90;
t92=t89+t88;
t88=t9*t82;
t89=t12*t87;
t93=t89+t88;
t94=int_v_oo2zeta12*t91;
t95=t94+t93;
t93=t9*t83;
t96=t64*t43;
t43=t72*t26;
t97=t43+t96;
t43=t4*t97;
t96=t43+t93;
t43=t4*t96;
t98=t43+t95;
t43=t4*t98;
t95=t43+t92;
int_v_list330[97]=t95;
t43=t35*t46;
t92=t14+t43;
t43=t35*int_v_list003[0];
t99=t44*int_v_list002[0];
t100=t99+t43;
t43=t44*t100;
t99=t43+t92;
t43=t12*t99;
t92=t35*t100;
t101=t19+t92;
t92=t35*int_v_list002[0];
t102=t44*int_v_list001[0];
t103=t102+t92;
t92=t44*t103;
t102=t92+t101;
t92=int_v_oo2zeta12*t102;
t101=t92+t43;
t104=t35*int_v_list005[0];
t105=t44*int_v_list004[0];
t106=t105+t104;
t104=t35*t106;
t105=t24+t104;
t104=t44*t46;
t107=t104+t105;
t104=t4*t107;
t105=t4*t104;
t108=t105+t101;
t105=t1*t108;
t109=t1*t99;
t110=t11*t7;
t111=int_v_oo2zeta34*t16;
t112=t111+t110;
t110=t35*t55;
t111=t110+t112;
t110=t44*t49;
t113=t110+t111;
t110=t4*t113;
t111=t110+t109;
t110=t27*t111;
t114=t110+t105;
t110=t1*t102;
t115=t11*t16;
t116=int_v_oo2zeta34*t21;
t117=t116+t115;
t115=t35*t49;
t116=t115+t117;
t115=t44*t52;
t118=t115+t116;
t115=t4*t118;
t116=t115+t110;
int_v_list130[26]=t116;
t115=t6*t116;
t119=t115+t114;
t114=t1*t104;
t115=t12*t113;
t120=t115+t114;
t121=int_v_oo2zeta12*t118;
t122=t121+t120;
t120=t1*t107;
t123=t11*t25;
t124=int_v_oo2zeta34*t7;
t125=t124+t123;
t123=t35*t42;
t124=t44*t25;
t126=t124+t123;
t123=t35*t126;
t124=t123+t125;
t123=t44*t55;
t126=t123+t124;
t123=t4*t126;
t124=t123+t120;
t123=t4*t124;
t127=t123+t122;
t122=t4*t127;
t123=t122+t119;
int_v_list330[96]=t123;
t119=t35*t74;
t122=t64*int_v_list003[0];
t128=t72*int_v_list002[0];
t129=t128+t122;
t122=t44*t129;
t128=t122+t119;
t119=t12*t128;
t122=t35*t129;
t130=t72*int_v_list001[0];
t131=t64*int_v_list002[0];
t132=t131+t130;
t130=t44*t132;
t131=t130+t122;
t122=int_v_oo2zeta12*t131;
t130=t122+t119;
t133=t64*int_v_list005[0];
t134=t72*int_v_list004[0];
t135=t134+t133;
t133=t35*t135;
t134=t44*t74;
t136=t134+t133;
t133=t4*t136;
t134=t4*t133;
t137=t134+t130;
t130=t1*t137;
t134=t1*t128;
t138=t35*t83;
t139=t44*t77;
t140=t139+t138;
t138=t4*t140;
t139=t138+t134;
t134=t27*t139;
t138=t134+t130;
t130=t1*t131;
t134=t35*t77;
t141=t44*t80;
t142=t141+t134;
t134=t4*t142;
t141=t134+t130;
int_v_list130[25]=t141;
t130=t6*t141;
t134=t130+t138;
t130=t1*t133;
t138=t12*t140;
t143=t138+t130;
t130=int_v_oo2zeta12*t142;
t144=t130+t143;
t143=t1*t136;
t145=t64*t42;
t42=t72*t25;
t25=t42+t145;
t42=t35*t25;
t145=t44*t83;
t146=t145+t42;
t42=t4*t146;
t145=t42+t143;
t42=t4*t145;
t143=t42+t144;
t42=t4*t143;
t144=t42+t134;
int_v_list330[95]=t144;
t42=t64*t74;
t134=t14+t42;
t14=t72*t129;
t42=t14+t134;
t14=t12*t42;
t134=t64*t129;
t147=t19+t134;
t19=t72*t132;
t134=t19+t147;
t19=int_v_oo2zeta12*t134;
t147=t19+t14;
t148=t64*t135;
t149=t24+t148;
t24=t72*t74;
t148=t24+t149;
t24=t4*t148;
t149=t4*t24;
t150=t149+t147;
t149=t1*t150;
t151=t1*t42;
t152=t64*t83;
t153=t112+t152;
t112=t72*t77;
t152=t112+t153;
t112=t4*t152;
t153=t112+t151;
t112=t27*t153;
t154=t112+t149;
t112=t1*t134;
t155=t64*t77;
t156=t117+t155;
t117=t72*t80;
t155=t117+t156;
t117=t4*t155;
t156=t117+t112;
int_v_list130[24]=t156;
t117=t6*t156;
t157=t117+t154;
t117=t1*t24;
t154=t12*t152;
t158=t154+t117;
t159=int_v_oo2zeta12*t155;
t160=t159+t158;
t158=t1*t148;
t161=t64*t25;
t162=t125+t161;
t125=t72*t83;
t161=t125+t162;
t125=t4*t161;
t162=t125+t158;
t125=t4*t162;
t163=t125+t160;
t125=t4*t163;
t160=t125+t157;
int_v_list330[94]=t160;
t125=t28*t46;
t157=t30*t100;
t164=t157+t125;
t125=t35*t107;
t157=t125+t164;
t125=t44*t99;
t164=t125+t157;
t125=t4*t164;
t157=t27*t125;
t165=t28*t100;
t166=t30*t103;
t167=t166+t165;
t165=t35*t99;
t166=t165+t167;
t165=t44*t102;
t167=t165+t166;
t165=t4*t167;
int_v_list130[23]=t165;
t166=t6*t165;
t168=t166+t157;
t157=t12*t164;
t166=int_v_oo2zeta12*t167;
t169=t166+t157;
t170=t28*t106;
t171=t30*t46;
t172=t171+t170;
t170=t35*int_v_list006[0];
t171=t44*int_v_list005[0];
t173=t171+t170;
t170=t35*t173;
t171=t41+t170;
t170=t44*t106;
t106=t170+t171;
t170=t35*t106;
t106=t170+t172;
t170=t44*t107;
t171=t170+t106;
t106=t4*t171;
t170=t4*t106;
t172=t170+t169;
t170=t4*t172;
t173=t170+t168;
int_v_list330[93]=t173;
t168=t11*t74;
t170=int_v_oo2zeta34*t129;
t174=t170+t168;
t168=t35*t136;
t170=t168+t174;
t168=t44*t128;
t174=t168+t170;
t168=t4*t174;
t170=t27*t168;
t175=t11*t129;
t176=int_v_oo2zeta34*t132;
t177=t176+t175;
t175=t35*t128;
t176=t175+t177;
t175=t44*t131;
t177=t175+t176;
t175=t4*t177;
int_v_list130[22]=t175;
t176=t6*t175;
t178=t176+t170;
t170=t12*t174;
t176=int_v_oo2zeta12*t177;
t179=t176+t170;
t180=t11*t135;
t181=int_v_oo2zeta34*t74;
t182=t181+t180;
t180=t64*int_v_list006[0];
t181=t72*int_v_list005[0];
t183=t181+t180;
t180=t35*t183;
t181=t44*t135;
t184=t181+t180;
t180=t35*t184;
t181=t180+t182;
t180=t44*t136;
t182=t180+t181;
t180=t4*t182;
t181=t4*t180;
t184=t181+t179;
t179=t4*t184;
t181=t179+t178;
int_v_list330[92]=t181;
t178=t35*t148;
t179=t44*t42;
t185=t179+t178;
t178=t4*t185;
t179=t27*t178;
t186=t35*t42;
t187=t44*t134;
t188=t187+t186;
t186=t4*t188;
int_v_list130[21]=t186;
t187=t6*t186;
t189=t187+t179;
t179=t12*t185;
t187=int_v_oo2zeta12*t188;
t190=t187+t179;
t191=t64*t183;
t183=t41+t191;
t41=t72*t135;
t191=t41+t183;
t41=t35*t191;
t183=t44*t148;
t192=t183+t41;
t41=t4*t192;
t183=t4*t41;
t193=t183+t190;
t183=t4*t193;
t190=t183+t189;
int_v_list330[91]=t190;
t183=t28*t74;
t189=t30*t129;
t194=t189+t183;
t183=t64*t148;
t189=t183+t194;
t183=t72*t42;
t194=t183+t189;
t183=t4*t194;
t189=t27*t183;
t195=t28*t129;
t196=t30*t132;
t197=t196+t195;
t195=t64*t42;
t196=t195+t197;
t195=t72*t134;
t197=t195+t196;
t195=t4*t197;
int_v_list130[20]=t195;
t196=t6*t195;
t198=t196+t189;
t189=t12*t194;
t196=int_v_oo2zeta12*t197;
t199=t196+t189;
t200=t28*t135;
t135=t30*t74;
t201=t135+t200;
t135=t64*t191;
t191=t135+t201;
t135=t72*t148;
t200=t135+t191;
t135=t4*t200;
t191=t4*t135;
t201=t191+t199;
t191=t4*t201;
t202=t191+t198;
int_v_list330[90]=t202;
t191=int_v_W2-int_v_p122;
t198=t191*t38;
int_v_list330[89]=t198;
t203=t1*t22;
t204=t191*t71;
t205=t204+t203;
int_v_list330[88]=t205;
t204=t191*t98;
int_v_list330[87]=t204;
t206=t191*t127;
t207=t51+t206;
int_v_list330[86]=t207;
t51=t1*t84;
t206=t191*t143;
t208=t206+t51;
int_v_list330[85]=t208;
t51=t191*t163;
int_v_list330[84]=t51;
t206=t18*t108;
t209=t191*t172;
t210=t209+t206;
int_v_list330[83]=t210;
t206=t9*t137;
t209=t191*t184;
t211=t209+t206;
int_v_list330[82]=t211;
t209=t191*t193;
t212=t149+t209;
int_v_list330[81]=t212;
t149=t191*t201;
int_v_list330[80]=t149;
t209=int_v_W1-int_v_p121;
t213=t38*t209;
int_v_list330[79]=t213;
t38=t209*t71;
int_v_list330[78]=t38;
t71=t209*t98;
t98=t203+t71;
int_v_list330[77]=t98;
t71=t209*t127;
int_v_list330[76]=t71;
t127=t209*t143;
t143=t1*t56;
t203=t143+t127;
int_v_list330[75]=t203;
t127=t209*t163;
t143=t79+t127;
int_v_list330[74]=t143;
t79=t209*t172;
int_v_list330[73]=t79;
t127=t209*t184;
t163=t105+t127;
int_v_list330[72]=t163;
t105=t209*t193;
t127=t206+t105;
int_v_list330[71]=t127;
t105=t18*t150;
t172=t209*t201;
t184=t172+t105;
int_v_list330[70]=t184;
t105=t12*t31;
t172=int_v_oo2zeta12*t33;
t33=t172+t105;
t105=t191*t39;
t172=t191*t105;
t105=t172+t33;
int_v_list330[69]=t105;
t172=t191*t23;
t193=t1*t172;
t201=t12*t58;
t206=t201+t193;
t193=int_v_oo2zeta12*t62;
t62=t193+t206;
t206=t1*t23;
t214=t191*t69;
t215=t214+t206;
t214=t191*t215;
t215=t214+t62;
int_v_list330[68]=t215;
t62=t12*t86;
t214=int_v_oo2zeta12*t90;
t90=t214+t62;
t216=t191*t96;
t217=t191*t216;
t216=t217+t90;
int_v_list330[67]=t216;
t90=t1*t8;
t217=t191*t54;
t218=t217+t90;
t217=t9*t218;
t219=t12*t111;
t220=t219+t217;
t217=int_v_oo2zeta12*t116;
t116=t217+t220;
t220=t191*t124;
t221=t60+t220;
t60=t191*t221;
t220=t60+t116;
int_v_list330[66]=t220;
t60=t191*t82;
t116=t1*t60;
t221=t12*t139;
t222=t221+t116;
t116=int_v_oo2zeta12*t141;
t141=t116+t222;
t222=t1*t82;
t223=t191*t145;
t224=t223+t222;
t222=t191*t224;
t223=t222+t141;
int_v_list330[65]=t223;
t141=t12*t153;
t222=int_v_oo2zeta12*t156;
t156=t222+t141;
t224=t191*t162;
t225=t191*t224;
t224=t225+t156;
int_v_list330[64]=t224;
t156=t9*t36;
t225=t191*t104;
t226=t225+t156;
t156=t18*t226;
t225=t12*t125;
t227=t225+t156;
t156=int_v_oo2zeta12*t165;
t165=t156+t227;
t227=t18*t104;
t228=t191*t106;
t229=t228+t227;
t227=t191*t229;
t228=t227+t165;
int_v_list330[63]=t228;
t165=t191*t133;
t227=t73+t165;
t73=t9*t227;
t165=t12*t168;
t229=t165+t73;
t73=int_v_oo2zeta12*t175;
t175=t73+t229;
t229=t9*t133;
t230=t191*t180;
t231=t230+t229;
t230=t191*t231;
t231=t230+t175;
int_v_list330[62]=t231;
t175=t191*t24;
t230=t1*t175;
t232=t12*t178;
t233=t232+t230;
t230=int_v_oo2zeta12*t186;
t186=t230+t233;
t233=t191*t41;
t234=t117+t233;
t117=t191*t234;
t233=t117+t186;
int_v_list330[61]=t233;
t117=t12*t183;
t186=int_v_oo2zeta12*t195;
t195=t186+t117;
t234=t191*t135;
t235=t191*t234;
t234=t235+t195;
int_v_list330[60]=t234;
t195=t209*t39;
t39=t191*t195;
int_v_list330[59]=t39;
t235=t209*t23;
t23=t1*t235;
t236=t209*t69;
t69=t191*t236;
t237=t69+t23;
int_v_list330[58]=t237;
t69=t209*t96;
t96=t206+t69;
t69=t191*t96;
int_v_list330[57]=t69;
t206=t209*t54;
t238=t9*t206;
t239=t209*t124;
t124=t191*t239;
t240=t124+t238;
int_v_list330[56]=t240;
t124=t209*t82;
t82=t90+t124;
t90=t1*t82;
t124=t209*t145;
t145=t1*t54;
t54=t145+t124;
t124=t191*t54;
t145=t124+t90;
int_v_list330[55]=t145;
t90=t209*t162;
t124=t88+t90;
t88=t191*t124;
int_v_list330[54]=t88;
t90=t209*t104;
t104=t18*t90;
t162=t209*t106;
t106=t191*t162;
t238=t106+t104;
int_v_list330[53]=t238;
t104=t209*t133;
t106=t45+t104;
t45=t9*t106;
t104=t209*t180;
t133=t114+t104;
t104=t191*t133;
t114=t104+t45;
int_v_list330[52]=t114;
t104=t9*t67;
t180=t209*t24;
t241=t180+t104;
t104=t1*t241;
t180=t209*t41;
t41=t229+t180;
t180=t191*t41;
t229=t180+t104;
int_v_list330[51]=t229;
t104=t18*t24;
t24=t209*t135;
t135=t24+t104;
t24=t191*t135;
int_v_list330[50]=t24;
t104=t209*t195;
t180=t33+t104;
int_v_list330[49]=t180;
t33=t193+t201;
t104=t209*t236;
t193=t104+t33;
int_v_list330[48]=t193;
t33=t62+t23;
t23=t214+t33;
t33=t209*t96;
t62=t33+t23;
int_v_list330[47]=t62;
t23=t217+t219;
t33=t209*t239;
t96=t33+t23;
int_v_list330[46]=t96;
t23=t1*t206;
t33=t221+t23;
t23=t116+t33;
t33=t209*t54;
t54=t33+t23;
int_v_list330[45]=t54;
t23=t9*t82;
t33=t141+t23;
t23=t222+t33;
t33=t209*t124;
t104=t33+t23;
int_v_list330[44]=t104;
t23=t156+t225;
t33=t209*t162;
t116=t33+t23;
int_v_list330[43]=t116;
t23=t1*t90;
t33=t165+t23;
t23=t73+t33;
t33=t209*t133;
t73=t33+t23;
int_v_list330[42]=t73;
t23=t232+t45;
t33=t230+t23;
t23=t209*t41;
t41=t23+t33;
int_v_list330[41]=t41;
t23=t18*t241;
t33=t117+t23;
t23=t186+t33;
t33=t209*t135;
t45=t33+t23;
int_v_list330[40]=t45;
t23=t191*t32;
t33=t27*t23;
t117=t191*t34;
int_v_list130[19]=t117;
t124=t6*t117;
t117=t124+t33;
t33=t17+t29;
t17=t191*t40;
t29=t191*t17;
t17=t29+t33;
t29=t191*t17;
t17=t29+t117;
int_v_list330[39]=t17;
t29=t191*t59;
t117=t1*t15;
t124=t117+t29;
t29=t27*t124;
t133=t10+t13;
t10=t191*t26;
t13=t191*t10;
t135=t13+t133;
t13=t1*t135;
t141=t13+t29;
t13=t191*t63;
t29=t1*t20;
t156=t29+t13;
int_v_list130[18]=t156;
t13=t6*t156;
t156=t13+t141;
t13=t1*t10;
t10=t61+t13;
t13=t66+t10;
t10=t191*t70;
t141=t1*t26;
t162=t141+t10;
t10=t191*t162;
t162=t10+t13;
t10=t191*t162;
t13=t10+t156;
int_v_list330[38]=t13;
t10=t191*t87;
t156=t27*t10;
t162=t191*t91;
int_v_list130[17]=t162;
t165=t6*t162;
t162=t165+t156;
t156=t94+t89;
t165=t191*t97;
t186=t191*t165;
t165=t186+t156;
t156=t191*t165;
t165=t156+t162;
int_v_list330[37]=t165;
t156=t191*t7;
t162=t1*t156;
t186=t47+t162;
t162=t50+t186;
t186=t191*t55;
t195=t1*t7;
t201=t195+t186;
t186=t191*t201;
t214=t186+t162;
t162=t9*t214;
t186=t191*t113;
t217=t53+t186;
t53=t27*t217;
t186=t53+t162;
t53=t191*t118;
t162=t57+t53;
int_v_list130[16]=t162;
t53=t6*t162;
t57=t53+t186;
t53=t9*t201;
t162=t115+t53;
t53=t121+t162;
t162=t191*t126;
t186=t65+t162;
t65=t191*t186;
t162=t65+t53;
t53=t191*t162;
t65=t53+t57;
int_v_list330[36]=t65;
t53=t78+t75;
t57=t191*t83;
t162=t191*t57;
t186=t162+t53;
t53=t18*t186;
t162=t27*t57;
t57=t191*t77;
t201=t6*t57;
t219=t201+t162;
t162=t12*t83;
t201=int_v_oo2zeta12*t77;
t221=t201+t162;
t162=t191*t25;
t25=t191*t162;
t162=t25+t221;
t25=t191*t162;
t162=t25+t219;
t25=t35*t162;
t162=t25+t53;
t25=t27*t57;
t53=t191*t80;
double**restrictxx int_v_list12=int_v_list1[2];
double*restrictxx int_v_list120=int_v_list12[0];
int_v_list120[9]=t53;
t201=t6*t53;
t53=t201+t25;
t25=t191*t186;
t201=t25+t53;
double**restrictxx int_v_list32=int_v_list3[2];
double*restrictxx int_v_list320=int_v_list32[0];
int_v_list320[21]=t201;
t25=t44*t201;
t53=t25+t162;
int_v_list330[35]=t53;
t25=t191*t152;
t162=t27*t25;
t201=t191*t155;
int_v_list130[14]=t201;
t219=t6*t201;
t201=t219+t162;
t162=t159+t154;
t219=t191*t161;
t221=t191*t219;
t219=t221+t162;
t162=t191*t219;
t219=t162+t201;
int_v_list330[34]=t219;
t162=t191*t46;
t201=t2+t162;
t162=t9*t201;
t221=t43+t162;
t43=t92+t221;
t92=t9*t46;
t162=t191*t107;
t221=t162+t92;
t92=t191*t221;
t162=t92+t43;
t43=t18*t162;
t92=t18*t99;
t222=t191*t164;
t225=t222+t92;
t92=t27*t225;
t222=t92+t43;
t43=t18*t102;
t92=t191*t167;
t230=t92+t43;
int_v_list130[13]=t230;
t43=t6*t230;
t92=t43+t222;
t43=t18*t221;
t221=t157+t43;
t43=t166+t221;
t157=t18*t107;
t166=t191*t171;
t221=t166+t157;
t157=t191*t221;
t166=t157+t43;
t43=t191*t166;
t157=t43+t92;
int_v_list330[33]=t157;
t43=t191*t74;
t92=t1*t43;
t166=t119+t92;
t92=t122+t166;
t166=t191*t136;
t221=t76+t166;
t76=t191*t221;
t166=t76+t92;
t76=t9*t166;
t92=t9*t128;
t222=t191*t174;
t230=t222+t92;
t222=t27*t230;
t232=t222+t76;
t76=t9*t131;
t222=t191*t177;
t236=t222+t76;
int_v_list130[12]=t236;
t222=t6*t236;
t236=t222+t232;
t222=t9*t221;
t221=t170+t222;
t222=t176+t221;
t221=t9*t136;
t232=t191*t182;
t239=t232+t221;
t232=t191*t239;
t239=t232+t222;
t222=t191*t239;
t232=t222+t236;
int_v_list330[32]=t232;
t222=t191*t148;
t236=t191*t222;
t239=t147+t236;
t147=t1*t239;
t236=t191*t185;
t242=t151+t236;
t151=t27*t242;
t236=t151+t147;
t147=t191*t188;
t151=t112+t147;
int_v_list130[11]=t151;
t112=t6*t151;
t147=t112+t236;
t112=t1*t222;
t151=t179+t112;
t112=t187+t151;
t151=t191*t192;
t222=t158+t151;
t151=t191*t222;
t158=t151+t112;
t112=t191*t158;
t151=t112+t147;
int_v_list330[31]=t151;
t112=t191*t194;
t147=t27*t112;
t158=t191*t197;
int_v_list130[10]=t158;
t222=t6*t158;
t158=t222+t147;
t147=t191*t200;
t222=t191*t147;
t147=t199+t222;
t199=t191*t147;
t147=t199+t158;
int_v_list330[30]=t147;
t158=t209*t32;
t32=t12*t158;
t199=t209*t34;
int_v_list130[9]=t199;
t222=int_v_oo2zeta12*t199;
t236=t222+t32;
t32=t209*t40;
t40=t191*t32;
t222=t191*t40;
t40=t222+t236;
int_v_list330[29]=t40;
t222=t209*t59;
t59=t12*t222;
t236=t209*t26;
t26=t191*t236;
t243=t1*t26;
t244=t243+t59;
t59=t209*t63;
int_v_list130[8]=t59;
t243=int_v_oo2zeta12*t59;
t245=t243+t244;
t243=t209*t70;
t70=t191*t243;
t244=t1*t236;
t246=t244+t70;
t70=t191*t246;
t246=t70+t245;
int_v_list330[28]=t246;
t70=t209*t87;
t87=t117+t70;
t70=t12*t87;
t117=t209*t91;
t245=t29+t117;
int_v_list130[7]=t245;
t29=int_v_oo2zeta12*t245;
t117=t29+t70;
t29=t209*t97;
t70=t141+t29;
t29=t191*t70;
t97=t191*t29;
t29=t97+t117;
int_v_list330[27]=t29;
t97=t209*t55;
t117=t191*t97;
t141=t209*t7;
t7=t1*t141;
t247=t7+t117;
t117=t9*t247;
t248=t209*t113;
t113=t12*t248;
t249=t113+t117;
t113=t209*t118;
int_v_list130[6]=t113;
t117=int_v_oo2zeta12*t113;
t250=t117+t249;
t117=t9*t97;
t249=t209*t126;
t126=t191*t249;
t251=t126+t117;
t117=t191*t251;
t126=t117+t250;
int_v_list330[26]=t126;
t117=t209*t83;
t83=t195+t117;
t117=t191*t83;
t195=t1*t117;
t250=t209*t140;
t140=t1*t49;
t251=t140+t250;
t140=t12*t251;
t250=t140+t195;
t140=t209*t142;
t195=t1*t52;
t252=t195+t140;
int_v_list130[5]=t252;
t140=int_v_oo2zeta12*t252;
t195=t140+t250;
t140=t1*t83;
t250=t209*t146;
t146=t1*t55;
t55=t146+t250;
t146=t191*t55;
t250=t146+t140;
t140=t191*t250;
t146=t140+t195;
int_v_list330[25]=t146;
t140=t209*t152;
t152=t81+t140;
t81=t12*t152;
t140=t209*t155;
t195=t85+t140;
int_v_list130[4]=t195;
t85=int_v_oo2zeta12*t195;
t140=t85+t81;
t81=t209*t161;
t85=t93+t81;
t81=t191*t85;
t93=t191*t81;
t81=t93+t140;
int_v_list330[24]=t81;
t93=t209*t46;
t46=t9*t93;
t140=t209*t107;
t107=t191*t140;
t161=t107+t46;
t46=t18*t161;
t107=t209*t164;
t164=t12*t107;
t250=t164+t46;
t46=t209*t167;
int_v_list130[3]=t46;
t164=int_v_oo2zeta12*t46;
t253=t164+t250;
t164=t18*t140;
t250=t209*t171;
t171=t191*t250;
t254=t171+t164;
t164=t191*t254;
t171=t164+t253;
int_v_list330[23]=t171;
t164=t209*t74;
t253=t2+t164;
t2=t1*t253;
t164=t209*t136;
t136=t48+t164;
t48=t191*t136;
t164=t48+t2;
t2=t9*t164;
t48=t209*t174;
t174=t109+t48;
t48=t12*t174;
t109=t48+t2;
t2=t209*t177;
t48=t110+t2;
int_v_list130[2]=t48;
t2=int_v_oo2zeta12*t48;
t110=t2+t109;
t2=t9*t136;
t109=t209*t182;
t182=t120+t109;
t109=t191*t182;
t120=t109+t2;
t109=t191*t120;
t120=t109+t110;
int_v_list330[22]=t120;
t109=t9*t74;
t74=t209*t148;
t110=t74+t109;
t74=t191*t110;
t109=t1*t74;
t254=t209*t185;
t185=t92+t254;
t92=t12*t185;
t254=t92+t109;
t92=t209*t188;
t109=t76+t92;
int_v_list130[1]=t109;
t76=int_v_oo2zeta12*t109;
t92=t76+t254;
t76=t1*t110;
t254=t209*t192;
t192=t221+t254;
t221=t191*t192;
t254=t221+t76;
t76=t191*t254;
t221=t76+t92;
int_v_list330[21]=t221;
t76=t18*t42;
t92=t209*t194;
t194=t92+t76;
t76=t12*t194;
t92=t18*t134;
t254=t209*t197;
t255=t254+t92;
int_v_list130[0]=t255;
t92=int_v_oo2zeta12*t255;
t254=t92+t76;
t76=t18*t148;
t92=t209*t200;
t148=t92+t76;
t76=t191*t148;
t92=t191*t76;
t76=t92+t254;
int_v_list330[20]=t76;
t92=t209*t32;
t32=t33+t92;
t33=t191*t32;
int_v_list330[19]=t33;
t92=t66+t61;
t61=t209*t243;
t66=t61+t92;
t61=t191*t66;
t92=t209*t236;
t200=t133+t92;
t92=t1*t200;
t133=t92+t61;
int_v_list330[18]=t133;
t61=t89+t244;
t89=t94+t61;
t61=t209*t70;
t70=t61+t89;
t61=t191*t70;
int_v_list330[17]=t61;
t89=t50+t47;
t47=t209*t97;
t50=t47+t89;
t47=t9*t50;
t89=t121+t115;
t94=t209*t249;
t115=t94+t89;
t89=t191*t115;
t94=t89+t47;
int_v_list330[16]=t94;
t47=t75+t7;
t7=t78+t47;
t47=t209*t83;
t75=t47+t7;
t7=t1*t75;
t47=t1*t97;
t78=t138+t47;
t47=t130+t78;
t78=t209*t55;
t55=t78+t47;
t47=t191*t55;
t78=t47+t7;
int_v_list330[15]=t78;
t7=t9*t83;
t47=t154+t7;
t7=t159+t47;
t47=t209*t85;
t83=t47+t7;
t7=t191*t83;
int_v_list330[14]=t7;
t47=t209*t140;
t85=t101+t47;
t47=t18*t85;
t89=t209*t250;
t97=t169+t89;
t89=t191*t97;
t101=t89+t47;
int_v_list330[13]=t101;
t47=t1*t93;
t89=t119+t47;
t47=t122+t89;
t89=t209*t136;
t119=t89+t47;
t47=t9*t119;
t89=t1*t140;
t121=t170+t89;
t89=t176+t121;
t121=t209*t182;
t122=t121+t89;
t89=t191*t122;
t121=t89+t47;
int_v_list330[12]=t121;
t89=t9*t253;
t130=t14+t89;
t14=t19+t130;
t19=t209*t110;
t89=t19+t14;
t14=t1*t89;
t19=t179+t2;
t2=t187+t19;
t19=t209*t192;
t130=t19+t2;
t2=t191*t130;
t19=t2+t14;
int_v_list330[11]=t19;
t2=t18*t110;
t14=t189+t2;
t2=t196+t14;
t14=t209*t148;
t110=t14+t2;
t2=t191*t110;
int_v_list330[10]=t2;
t14=t27*t158;
t136=t6*t199;
t138=t136+t14;
t14=t209*t32;
t32=t14+t138;
int_v_list330[9]=t32;
t14=t27*t222;
t136=t6*t59;
t59=t136+t14;
t14=t209*t66;
t66=t14+t59;
int_v_list330[8]=t66;
t14=t27*t87;
t59=t92+t14;
t14=t6*t245;
t92=t14+t59;
t14=t209*t70;
t59=t14+t92;
int_v_list330[7]=t59;
t14=t27*t248;
t70=t6*t113;
t92=t70+t14;
t14=t209*t115;
t70=t14+t92;
int_v_list330[6]=t70;
t14=t27*t251;
t92=t1*t50;
t113=t92+t14;
t14=t6*t252;
t92=t14+t113;
t14=t209*t55;
t55=t14+t92;
int_v_list330[5]=t55;
t14=t9*t75;
t92=t27*t152;
t113=t92+t14;
t14=t6*t195;
t92=t14+t113;
t14=t209*t83;
t83=t14+t92;
int_v_list330[4]=t83;
t14=t27*t107;
t92=t6*t46;
t46=t92+t14;
t14=t209*t97;
t92=t14+t46;
int_v_list330[3]=t92;
t14=t27*t174;
t46=t1*t85;
t97=t46+t14;
t14=t6*t48;
t46=t14+t97;
t14=t209*t122;
t48=t14+t46;
int_v_list330[2]=t48;
t14=t27*t185;
t46=t47+t14;
t14=t6*t109;
t47=t14+t46;
t14=t209*t130;
t46=t14+t47;
int_v_list330[1]=t46;
t14=t18*t89;
t47=t27*t194;
t97=t47+t14;
t14=t6*t255;
t47=t14+t97;
t14=t209*t110;
t97=t14+t47;
int_v_list330[0]=t97;
t14=t4*int_v_list003[0];
t47=t1*t14;
t14=t12*t16;
t109=t14+t47;
t110=int_v_oo2zeta12*t21;
t113=t110+t109;
t109=t4*t8;
t115=t109+t113;
t109=t9*t115;
t113=t9*t16;
t122=t4*t15;
t130=t122+t113;
t113=t27*t130;
t122=t113+t109;
t109=t9*t21;
t113=t4*t20;
t136=t113+t109;
int_v_list120[17]=t136;
t109=t6*t136;
t113=t109+t122;
t109=t4*t22;
t122=t109+t113;
int_v_list320[59]=t122;
t109=t12*t100;
t113=int_v_oo2zeta12*t103;
t138=t113+t109;
t140=t4*t36;
t148=t140+t138;
t140=t1*t148;
t154=t1*t100;
t159=t4*t49;
t169=t159+t154;
t159=t27*t169;
t170=t159+t140;
t159=t1*t103;
t176=t4*t52;
t179=t176+t159;
int_v_list120[16]=t179;
t176=t6*t179;
t182=t176+t170;
t170=t4*t56;
t176=t170+t182;
int_v_list320[58]=t176;
t170=t12*t129;
t182=int_v_oo2zeta12*t132;
t187=t182+t170;
t189=t4*t67;
t192=t189+t187;
t189=t1*t192;
t195=t1*t129;
t196=t4*t77;
t199=t196+t195;
t196=t27*t199;
t236=t196+t189;
t196=t1*t132;
t243=t4*t80;
t244=t243+t196;
int_v_list120[15]=t244;
t243=t6*t244;
t245=t243+t236;
t236=t4*t84;
t243=t236+t245;
int_v_list320[57]=t243;
t236=t4*t99;
t245=t27*t236;
t249=t4*t102;
int_v_list120[14]=t249;
t250=t6*t249;
t252=t250+t245;
t245=t4*t108;
t250=t245+t252;
int_v_list320[56]=t250;
t245=t4*t128;
t252=t27*t245;
t254=t4*t131;
int_v_list120[13]=t254;
t255=t6*t254;
t256=t255+t252;
t252=t4*t137;
t255=t252+t256;
int_v_list320[55]=t255;
t252=t4*t42;
t256=t27*t252;
t257=t4*t134;
int_v_list120[12]=t257;
t258=t6*t257;
t259=t258+t256;
t256=t4*t150;
t258=t256+t259;
int_v_list320[54]=t258;
t256=t191*t22;
int_v_list320[53]=t256;
t259=t1*t115;
t115=t191*t56;
t260=t115+t259;
int_v_list320[52]=t260;
t115=t191*t84;
int_v_list320[51]=t115;
t261=t9*t148;
t148=t191*t108;
t262=t148+t261;
int_v_list320[50]=t262;
t148=t191*t137;
t261=t189+t148;
int_v_list320[49]=t261;
t148=t191*t150;
int_v_list320[48]=t148;
t189=t209*t22;
int_v_list320[47]=t189;
t263=t209*t56;
int_v_list320[46]=t263;
t56=t209*t84;
t264=t259+t56;
int_v_list320[45]=t264;
t56=t209*t108;
int_v_list320[44]=t56;
t108=t209*t137;
t137=t140+t108;
int_v_list320[43]=t137;
t108=t9*t192;
t140=t209*t150;
t150=t140+t108;
int_v_list320[42]=t150;
t108=t12*t130;
t140=int_v_oo2zeta12*t136;
t136=t140+t108;
t108=t191*t172;
t140=t108+t136;
int_v_list320[41]=t140;
t108=t191*t8;
t172=t1*t108;
t108=t12*t169;
t192=t108+t172;
t172=int_v_oo2zeta12*t179;
t179=t172+t192;
t192=t191*t218;
t218=t192+t179;
int_v_list320[40]=t218;
t179=t12*t199;
t192=int_v_oo2zeta12*t244;
t244=t192+t179;
t259=t191*t60;
t60=t259+t244;
int_v_list320[39]=t60;
t244=t191*t36;
t259=t47+t244;
t244=t9*t259;
t259=t12*t236;
t265=t259+t244;
t244=int_v_oo2zeta12*t249;
t249=t244+t265;
t265=t191*t226;
t226=t265+t249;
int_v_list320[38]=t226;
t249=t191*t67;
t265=t1*t249;
t249=t12*t245;
t266=t249+t265;
t265=int_v_oo2zeta12*t254;
t254=t265+t266;
t266=t191*t227;
t227=t266+t254;
int_v_list320[37]=t227;
t254=t12*t252;
t266=int_v_oo2zeta12*t257;
t257=t266+t254;
t267=t191*t175;
t175=t267+t257;
int_v_list320[36]=t175;
t257=t191*t235;
int_v_list320[35]=t257;
t267=t209*t8;
t8=t1*t267;
t267=t191*t206;
t268=t267+t8;
int_v_list320[34]=t268;
t267=t191*t82;
int_v_list320[33]=t267;
t269=t209*t36;
t36=t9*t269;
t270=t191*t90;
t271=t270+t36;
int_v_list320[32]=t271;
t36=t209*t67;
t67=t47+t36;
t36=t1*t67;
t47=t191*t106;
t270=t47+t36;
int_v_list320[31]=t270;
t36=t191*t241;
int_v_list320[30]=t36;
t47=t209*t235;
t235=t136+t47;
int_v_list320[29]=t235;
t47=t172+t108;
t108=t209*t206;
t136=t108+t47;
int_v_list320[28]=t136;
t47=t179+t8;
t8=t192+t47;
t47=t209*t82;
t82=t47+t8;
int_v_list320[27]=t82;
t8=t244+t259;
t47=t209*t90;
t90=t47+t8;
int_v_list320[26]=t90;
t8=t1*t269;
t47=t249+t8;
t8=t265+t47;
t47=t209*t106;
t106=t47+t8;
int_v_list320[25]=t106;
t8=t9*t67;
t47=t254+t8;
t8=t266+t47;
t47=t209*t241;
t67=t47+t8;
int_v_list320[24]=t67;
t8=t191*t15;
t47=t27*t8;
t108=t191*t20;
int_v_list120[11]=t108;
t172=t6*t108;
t108=t172+t47;
t47=t191*t135;
t135=t47+t108;
int_v_list320[23]=t135;
t47=t191*t49;
t108=t1*t16;
t172=t108+t47;
t47=t27*t172;
t179=t110+t14;
t14=t191*t156;
t110=t14+t179;
t14=t1*t110;
t110=t14+t47;
t14=t191*t52;
t47=t1*t21;
t156=t47+t14;
int_v_list120[10]=t156;
t14=t6*t156;
t156=t14+t110;
t14=t191*t214;
t110=t14+t156;
int_v_list320[22]=t110;
t14=t191*int_v_list003[0];
t156=t1*t14;
t14=t109+t156;
t109=t113+t14;
t14=t191*t201;
t113=t14+t109;
t14=t9*t113;
t109=t9*t100;
t113=t191*t99;
t156=t113+t109;
t109=t27*t156;
t113=t109+t14;
t14=t9*t103;
t109=t191*t102;
t192=t109+t14;
int_v_list120[8]=t192;
t14=t6*t192;
t109=t14+t113;
t14=t191*t162;
t113=t14+t109;
int_v_list320[20]=t113;
t14=t191*t43;
t43=t187+t14;
t14=t1*t43;
t43=t191*t128;
t109=t195+t43;
t43=t27*t109;
t162=t43+t14;
t14=t191*t131;
t43=t196+t14;
int_v_list120[7]=t43;
t14=t6*t43;
t43=t14+t162;
t14=t191*t166;
t162=t14+t43;
int_v_list320[19]=t162;
t14=t191*t42;
t43=t27*t14;
t166=t191*t134;
int_v_list120[6]=t166;
t187=t6*t166;
t166=t187+t43;
t43=t191*t239;
t187=t43+t166;
int_v_list320[18]=t187;
t43=t209*t15;
t15=t12*t43;
t166=t209*t20;
int_v_list120[5]=t166;
t192=int_v_oo2zeta12*t166;
t195=t192+t15;
t15=t191*t26;
t26=t15+t195;
int_v_list320[17]=t26;
t15=t209*t49;
t49=t12*t15;
t192=t191*t141;
t195=t1*t192;
t192=t195+t49;
t49=t209*t52;
int_v_list120[4]=t49;
t195=int_v_oo2zeta12*t49;
t196=t195+t192;
t192=t191*t247;
t195=t192+t196;
int_v_list320[16]=t195;
t192=t209*t77;
t77=t108+t192;
t108=t12*t77;
t192=t209*t80;
t196=t47+t192;
int_v_list120[3]=t196;
t47=int_v_oo2zeta12*t196;
t192=t47+t108;
t47=t191*t117;
t108=t47+t192;
int_v_list320[15]=t108;
t47=t191*t93;
t117=t209*int_v_list003[0];
t192=t1*t117;
t117=t192+t47;
t47=t9*t117;
t117=t209*t99;
t99=t12*t117;
t201=t99+t47;
t47=t209*t102;
int_v_list120[2]=t47;
t99=int_v_oo2zeta12*t47;
t206=t99+t201;
t99=t191*t161;
t161=t99+t206;
int_v_list320[14]=t161;
t99=t191*t253;
t201=t1*t99;
t99=t209*t128;
t128=t154+t99;
t99=t12*t128;
t154=t99+t201;
t99=t209*t131;
t201=t159+t99;
int_v_list120[1]=t201;
t99=int_v_oo2zeta12*t201;
t159=t99+t154;
t99=t191*t164;
t154=t99+t159;
int_v_list320[13]=t154;
t99=t9*t129;
t159=t209*t42;
t42=t159+t99;
t99=t12*t42;
t159=t9*t132;
t164=t209*t134;
t206=t164+t159;
int_v_list120[0]=t206;
t159=int_v_oo2zeta12*t206;
t164=t159+t99;
t99=t191*t74;
t74=t99+t164;
int_v_list320[12]=t74;
t99=t191*t200;
int_v_list320[11]=t99;
t159=t191*t50;
t164=t209*t141;
t141=t179+t164;
t164=t1*t141;
t141=t164+t159;
int_v_list320[10]=t141;
t159=t191*t75;
int_v_list320[9]=t159;
t179=t209*t93;
t93=t138+t179;
t138=t9*t93;
t179=t191*t85;
t214=t179+t138;
int_v_list320[8]=t214;
t138=t170+t192;
t170=t182+t138;
t138=t209*t253;
t179=t138+t170;
t138=t1*t179;
t170=t191*t119;
t182=t170+t138;
int_v_list320[7]=t182;
t138=t191*t89;
int_v_list320[6]=t138;
t170=t27*t43;
t192=t6*t166;
t166=t192+t170;
t170=t209*t200;
t192=t170+t166;
int_v_list320[5]=t192;
t166=t27*t15;
t170=t6*t49;
t49=t170+t166;
t166=t209*t50;
t50=t166+t49;
int_v_list320[4]=t50;
t49=t27*t77;
t166=t164+t49;
t49=t6*t196;
t164=t49+t166;
t49=t209*t75;
t166=t49+t164;
int_v_list320[3]=t166;
t49=t27*t117;
t164=t6*t47;
t47=t164+t49;
t49=t209*t85;
t85=t49+t47;
int_v_list320[2]=t85;
t47=t27*t128;
t49=t1*t93;
t93=t49+t47;
t47=t6*t201;
t49=t47+t93;
t47=t209*t119;
t93=t47+t49;
int_v_list320[1]=t93;
t47=t9*t179;
t49=t27*t42;
t27=t49+t47;
t47=t6*t206;
t6=t47+t27;
t27=t209*t89;
t47=t27+t6;
int_v_list320[0]=t47;
t6=t18*t130;
t27=t12*t34;
t34=t27+t6;
t6=t28*t21;
t49=t3*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t119=t5*int_v_list000[0];
t164=t119+t49;
t49=t30*t164;
t119=t49+t6;
t6=t3*t20;
t49=t6+t119;
t6=t11*int_v_list001[0];
t119=int_v_oo2zeta34*int_v_list000[0];
t170=t119+t6;
t6=t3*t21;
t3=t6+t170;
t6=t5*t164;
t119=t6+t3;
t3=t5*t119;
t5=t3+t49;
t3=int_v_oo2zeta12*t5;
t5=t3+t34;
t6=t4*t31;
t34=t6+t5;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list23=int_v_list2[3];
double*restrictxx int_v_list230=int_v_list23[0];
int_v_list230[59]=t34;
t5=t35*t22;
t6=t1*int_v_list002[0];
t49=t4*t16;
t179=t49+t6;
t49=t9*t179;
t196=t12*t20;
t200=t196+t49;
t49=int_v_oo2zeta12*t119;
t201=t49+t200;
t200=t4*t130;
t206=t200+t201;
double**restrictxx int_v_list22=int_v_list2[2];
double*restrictxx int_v_list220=int_v_list22[0];
int_v_list220[35]=t206;
t200=t44*t206;
t201=t200+t5;
int_v_list230[58]=t201;
t5=t64*t22;
t22=t72*t206;
t200=t22+t5;
int_v_list230[57]=t200;
t5=t1*t236;
t22=t12*t118;
t118=t22+t5;
t206=t11*t21;
t239=int_v_oo2zeta34*t164;
t241=t239+t206;
t206=t35*t52;
t239=t206+t241;
t206=t35*t21;
t244=t44*t164;
t247=t244+t206;
t206=t44*t247;
t244=t206+t239;
t206=int_v_oo2zeta12*t244;
t239=t206+t118;
t118=t4*t111;
t244=t118+t239;
int_v_list230[56]=t244;
t118=t35*t84;
t84=t4*t129;
t239=t1*t84;
t249=t12*t80;
t253=t249+t239;
t254=t64*t21;
t21=t72*t164;
t164=t21+t254;
t21=int_v_oo2zeta12*t164;
t254=t21+t253;
t253=t4*t199;
t259=t253+t254;
int_v_list220[33]=t259;
t253=t44*t259;
t254=t253+t118;
int_v_list230[55]=t254;
t118=t1*t252;
t253=t12*t155;
t155=t253+t118;
t259=t64*t80;
t265=t241+t259;
t241=t72*t164;
t164=t241+t265;
t241=int_v_oo2zeta12*t164;
t164=t241+t155;
t155=t4*t153;
t259=t155+t164;
int_v_list230[54]=t259;
t155=t12*t167;
t164=t28*t103;
t167=t35*int_v_list001[0];
t265=t44*int_v_list000[0];
t266=t265+t167;
t167=t30*t266;
t265=t167+t164;
t164=t35*t102;
t167=t164+t265;
t164=t35*t103;
t103=t170+t164;
t164=t44*t266;
t265=t164+t103;
t103=t44*t265;
t164=t103+t167;
t103=int_v_oo2zeta12*t164;
t164=t103+t155;
t167=t4*t125;
t266=t167+t164;
int_v_list230[53]=t266;
t167=t12*t177;
t177=t11*t132;
t11=t64*int_v_list001[0];
t269=t72*int_v_list000[0];
t272=t269+t11;
t11=int_v_oo2zeta34*t272;
t269=t11+t177;
t11=t35*t131;
t177=t11+t269;
t11=t35*t132;
t269=t44*t272;
t273=t269+t11;
t11=t44*t273;
t269=t11+t177;
t11=int_v_oo2zeta12*t269;
t177=t11+t167;
t269=t4*t168;
t274=t269+t177;
int_v_list230[52]=t274;
t177=t12*t188;
t188=t35*t134;
t269=t64*t132;
t275=t170+t269;
t170=t72*t272;
t269=t170+t275;
t170=t44*t269;
t275=t170+t188;
t170=int_v_oo2zeta12*t275;
t188=t170+t177;
t275=t4*t178;
t276=t275+t188;
int_v_list230[51]=t276;
t188=t12*t197;
t197=t28*t132;
t28=t30*t272;
t30=t28+t197;
t28=t64*t134;
t132=t28+t30;
t28=t72*t269;
t30=t28+t132;
t28=int_v_oo2zeta12*t30;
t30=t28+t188;
t132=t4*t183;
t197=t132+t30;
int_v_list230[50]=t197;
t132=t191*t31;
int_v_list230[49]=t132;
t272=t1*t130;
t275=t191*t58;
t277=t275+t272;
int_v_list230[48]=t277;
t275=t191*t86;
int_v_list230[47]=t275;
t278=t191*t111;
t279=t9*t169;
t280=t279+t278;
int_v_list230[46]=t280;
t278=t1*t199;
t279=t191*t139;
t281=t279+t278;
int_v_list230[45]=t281;
t278=t191*t153;
int_v_list230[44]=t278;
t279=t18*t236;
t282=t191*t125;
t283=t282+t279;
int_v_list230[43]=t283;
t279=t9*t245;
t282=t191*t168;
t284=t282+t279;
int_v_list230[42]=t284;
t282=t191*t178;
t285=t118+t282;
int_v_list230[41]=t285;
t118=t191*t183;
int_v_list230[40]=t118;
t282=t209*t31;
int_v_list230[39]=t282;
t31=t209*t58;
int_v_list230[38]=t31;
t58=t209*t86;
t86=t272+t58;
int_v_list230[37]=t86;
t58=t209*t111;
int_v_list230[36]=t58;
t111=t209*t139;
t139=t1*t169;
t272=t139+t111;
int_v_list230[35]=t272;
t111=t209*t153;
t139=t9*t199;
t153=t139+t111;
int_v_list230[34]=t153;
t111=t209*t125;
int_v_list230[33]=t111;
t125=t209*t168;
t139=t5+t125;
int_v_list230[32]=t139;
t5=t209*t178;
t125=t279+t5;
int_v_list230[31]=t125;
t5=t18*t252;
t168=t209*t183;
t178=t168+t5;
int_v_list230[30]=t178;
t5=t3+t27;
t3=t191*t23;
t23=t3+t5;
int_v_list230[29]=t23;
t3=t1*t8;
t27=t12*t63;
t63=t27+t3;
t3=t35*t20;
t168=t44*t119;
t183=t168+t3;
t3=int_v_oo2zeta12*t183;
t168=t3+t63;
t63=t191*t124;
t124=t63+t168;
int_v_list230[28]=t124;
t63=t12*t91;
t91=t64*t20;
t20=t72*t119;
t64=t20+t91;
t20=int_v_oo2zeta12*t64;
t64=t20+t63;
t72=t191*t10;
t10=t72+t64;
int_v_list230[27]=t10;
t64=t9*t172;
t72=t22+t64;
t64=t206+t72;
t72=t191*t217;
t91=t72+t64;
int_v_list230[26]=t91;
t64=t9*t57;
t72=t35*t186;
t119=t72+t64;
t64=t21+t249;
t72=t191*t57;
t57=t72+t64;
int_v_list220[15]=t57;
t64=t44*t57;
t57=t64+t119;
int_v_list230[25]=t57;
t64=t241+t253;
t72=t191*t25;
t25=t72+t64;
int_v_list230[24]=t25;
t64=t18*t156;
t72=t155+t64;
t64=t103+t72;
t72=t191*t225;
t103=t72+t64;
int_v_list230[23]=t103;
t64=t9*t109;
t72=t167+t64;
t64=t11+t72;
t72=t191*t230;
t119=t72+t64;
int_v_list230[22]=t119;
t64=t1*t14;
t72=t177+t64;
t64=t170+t72;
t72=t191*t242;
t155=t72+t64;
int_v_list230[21]=t155;
t64=t191*t112;
t72=t30+t64;
int_v_list230[20]=t72;
t30=t191*t158;
int_v_list230[19]=t30;
t64=t191*t222;
t112=t1*t43;
t168=t112+t64;
int_v_list230[18]=t168;
t64=t191*t87;
int_v_list230[17]=t64;
t170=t9*t15;
t177=t191*t248;
t183=t177+t170;
int_v_list230[16]=t183;
t170=t1*t77;
t177=t191*t251;
t186=t177+t170;
int_v_list230[15]=t186;
t170=t191*t152;
int_v_list230[14]=t170;
t177=t18*t117;
t217=t191*t107;
t225=t217+t177;
int_v_list230[13]=t225;
t177=t9*t128;
t217=t191*t174;
t230=t217+t177;
int_v_list230[12]=t230;
t177=t1*t42;
t217=t191*t185;
t185=t217+t177;
int_v_list230[11]=t185;
t177=t191*t194;
int_v_list230[10]=t177;
t217=t209*t158;
t158=t5+t217;
int_v_list230[9]=t158;
t5=t3+t27;
t3=t209*t222;
t27=t3+t5;
int_v_list230[8]=t27;
t3=t63+t112;
t5=t20+t3;
t3=t209*t87;
t20=t3+t5;
int_v_list230[7]=t20;
t3=t206+t22;
t5=t209*t248;
t22=t5+t3;
int_v_list230[6]=t22;
t3=t35*t75;
t5=t209*t16;
t63=t1*t5;
t5=t249+t63;
t75=t21+t5;
t5=t209*t77;
t21=t5+t75;
int_v_list220[3]=t21;
t5=t44*t21;
t21=t5+t3;
int_v_list230[5]=t21;
t3=t9*t77;
t5=t253+t3;
t3=t241+t5;
t5=t209*t152;
t75=t5+t3;
int_v_list230[4]=t75;
t3=t209*t107;
t5=t164+t3;
int_v_list230[3]=t5;
t3=t1*t117;
t87=t167+t3;
t3=t11+t87;
t11=t209*t174;
t87=t11+t3;
int_v_list230[2]=t87;
t3=t35*t89;
t11=t209*t129;
t35=t6+t11;
t11=t9*t35;
t89=t12*t134;
t107=t89+t11;
t11=int_v_oo2zeta12*t269;
t112=t11+t107;
t107=t209*t42;
t134=t107+t112;
int_v_list220[0]=t134;
t107=t44*t134;
t44=t107+t3;
int_v_list230[1]=t44;
t3=t18*t42;
t18=t188+t3;
t3=t28+t18;
t18=t209*t194;
t28=t18+t3;
int_v_list230[0]=t28;
t3=t4*t100;
t18=t1*t3;
t107=t12*t52;
t52=t107+t18;
t112=int_v_oo2zeta12*t247;
t134=t112+t52;
t52=t4*t169;
t152=t52+t134;
int_v_list220[34]=t152;
t52=t12*t102;
t102=int_v_oo2zeta12*t265;
t134=t102+t52;
t164=t4*t236;
t167=t164+t134;
int_v_list220[32]=t167;
t164=t12*t131;
t12=int_v_oo2zeta12*t273;
t131=t12+t164;
t174=t4*t245;
t188=t174+t131;
int_v_list220[31]=t188;
t131=t11+t89;
t11=t4*t252;
t4=t11+t131;
int_v_list220[30]=t4;
t11=t191*t130;
int_v_list220[29]=t11;
t89=t1*t179;
t174=t191*t169;
t179=t174+t89;
int_v_list220[28]=t179;
t174=t191*t199;
int_v_list220[27]=t174;
t194=t9*t3;
t3=t191*t236;
t206=t3+t194;
int_v_list220[26]=t206;
t3=t191*t245;
t194=t239+t3;
int_v_list220[25]=t194;
t3=t191*t252;
int_v_list220[24]=t3;
t217=t209*t130;
int_v_list220[23]=t217;
t130=t209*t169;
int_v_list220[22]=t130;
t169=t209*t199;
t199=t89+t169;
int_v_list220[21]=t199;
t89=t209*t236;
int_v_list220[20]=t89;
t169=t209*t245;
t222=t18+t169;
int_v_list220[19]=t222;
t18=t9*t84;
t84=t209*t252;
t169=t84+t18;
int_v_list220[18]=t169;
t18=t49+t196;
t49=t191*t8;
t8=t49+t18;
int_v_list220[17]=t8;
t49=t191*t16;
t16=t1*t49;
t49=t107+t16;
t16=t112+t49;
t49=t191*t172;
t84=t49+t16;
int_v_list220[16]=t84;
t16=t191*t100;
t49=t6+t16;
t6=t9*t49;
t16=t52+t6;
t6=t102+t16;
t16=t191*t156;
t49=t16+t6;
int_v_list220[14]=t49;
t6=t191*t129;
t16=t1*t6;
t6=t164+t16;
t16=t12+t6;
t6=t191*t109;
t52=t6+t16;
int_v_list220[13]=t52;
t6=t191*t14;
t14=t131+t6;
int_v_list220[12]=t14;
t6=t191*t43;
int_v_list220[11]=t6;
t16=t191*t15;
t102=t63+t16;
int_v_list220[10]=t102;
t16=t191*t77;
int_v_list220[9]=t16;
t63=t209*t100;
t77=t9*t63;
t9=t191*t117;
t100=t9+t77;
int_v_list220[8]=t100;
t9=t1*t35;
t35=t191*t128;
t77=t35+t9;
int_v_list220[7]=t77;
t9=t191*t42;
int_v_list220[6]=t9;
t35=t209*t43;
t42=t18+t35;
int_v_list220[5]=t42;
t18=t112+t107;
t35=t209*t15;
t15=t35+t18;
int_v_list220[4]=t15;
t18=t209*t117;
t35=t134+t18;
int_v_list220[2]=t35;
t18=t1*t63;
t43=t164+t18;
t18=t12+t43;
t12=t209*t128;
t43=t12+t18;
int_v_list220[1]=t43;
t12=t1*t80;
t1=t191*t142;
t18=t1+t12;
int_v_list130[15]=t18;
return 1;}
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i1333.cc������������������������������������������������������0000644�0013352�0000144�00000123270�07713556646�020136� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i1333(){
/* the cost is 2387 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
double t125;
double t126;
double t127;
double t128;
double t129;
double t130;
double t131;
double t132;
double t133;
double t134;
double t135;
double t136;
double t137;
double t138;
double t139;
double t140;
double t141;
double t142;
double t143;
double t144;
double t145;
double t146;
double t147;
double t148;
double t149;
double t150;
double t151;
double t152;
double t153;
double t154;
double t155;
double t156;
double t157;
double t158;
double t159;
double t160;
double t161;
double t162;
double t163;
double t164;
double t165;
double t166;
double t167;
double t168;
double t169;
double t170;
double t171;
double t172;
double t173;
double t174;
double t175;
double t176;
double t177;
double t178;
double t179;
double t180;
double t181;
double t182;
double t183;
double t184;
double t185;
double t186;
double t187;
double t188;
double t189;
double t190;
double t191;
double t192;
double t193;
double t194;
double t195;
double t196;
double t197;
double t198;
double t199;
double t200;
double t201;
double t202;
double t203;
double t204;
double t205;
double t206;
double t207;
double t208;
double t209;
double t210;
double t211;
double t212;
double t213;
double t214;
double t215;
double t216;
double t217;
double t218;
double t219;
double t220;
double t221;
double t222;
double t223;
double t224;
double t225;
double t226;
double t227;
double t228;
double t229;
double t230;
double t231;
double t232;
double t233;
double t234;
double t235;
double t236;
double t237;
double t238;
double t239;
double t240;
double t241;
double t242;
double t243;
double t244;
double t245;
double t246;
double t247;
double t248;
double t249;
double t250;
double t251;
double t252;
double t253;
double t254;
double t255;
double t256;
double t257;
double t258;
double t259;
double t260;
double t261;
double t262;
double t263;
double t264;
t1=0.5*int_v_ooze;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=int_v_W0-int_v_p340;
double*restrictxx int_v_list004=int_v_list00[4];
t4=t3*int_v_list004[0];
t5=int_v_p340-int_v_r30;
t6=t5*int_v_list003[0];
t7=t6+t4;
t4=int_v_W0-int_v_p120;
t6=t4*t7;
t8=t6+t2;
t6=t3*int_v_list003[0];
double*restrictxx int_v_list002=int_v_list00[2];
t9=t5*int_v_list002[0];
t10=t9+t6;
t6=int_v_p120-int_v_r10;
t9=t6*t10;
t11=t9+t8;
t8=2*int_v_ooze;
t9=t8*0.5;
t12=t9*t11;
t13=int_v_zeta12*int_v_ooze;
t14=int_v_oo2zeta34*t13;
t13=(-1)*t14;
t14=t13*int_v_list003[0];
t15=int_v_oo2zeta34*int_v_list002[0];
t16=t15+t14;
t14=t3*t7;
t15=t14+t16;
t14=t5*t10;
t17=t14+t15;
t14=int_v_zeta34*int_v_ooze;
t15=int_v_oo2zeta12*t14;
t14=(-1)*t15;
t15=t14*t17;
t18=t15+t12;
t12=t13*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t19=int_v_oo2zeta34*int_v_list001[0];
t20=t19+t12;
t12=t3*t10;
t19=t12+t20;
t12=t3*int_v_list002[0];
t21=t5*int_v_list001[0];
t22=t21+t12;
t12=t5*t22;
t21=t12+t19;
t12=int_v_oo2zeta12*t21;
t19=t12+t18;
t18=t9*t7;
t23=t13*int_v_list004[0];
t24=int_v_oo2zeta34*int_v_list003[0];
t25=t24+t23;
double*restrictxx int_v_list005=int_v_list00[5];
t23=t3*int_v_list005[0];
t24=t5*int_v_list004[0];
t26=t24+t23;
t23=t3*t26;
t24=t23+t25;
t23=t5*t7;
t27=t23+t24;
t23=t4*t27;
t24=t23+t18;
t18=t6*t17;
t23=t18+t24;
t18=t4*t23;
t24=t18+t19;
t18=t9*t10;
t19=t4*t17;
t28=t19+t18;
t18=t6*t21;
t19=t18+t28;
t18=t6*t19;
t28=t18+t24;
t18=int_v_ooze*3;
t24=0.5*t18;
t18=t24*t28;
t29=t24*t17;
t30=int_v_zeta12*t8;
t31=int_v_oo2zeta34*t30;
t30=t31*(-1);
t31=t30*t7;
t32=int_v_oo2zeta34*2;
t33=t32*t10;
t34=t33+t31;
t31=t3*t27;
t33=t31+t34;
t31=t5*t17;
t34=t31+t33;
t31=t4*t34;
t33=t31+t29;
t29=t30*t10;
t31=t32*t22;
t35=t31+t29;
t29=t3*t17;
t31=t29+t35;
t29=t5*t21;
t35=t29+t31;
t29=t6*t35;
t31=t29+t33;
t29=int_v_zeta34*t8;
t8=int_v_oo2zeta12*t29;
t29=(-1)*t8;
t8=t29*t31;
t33=t8+t18;
t8=t24*t21;
t18=t4*t35;
t36=t18+t8;
t8=t30*t22;
t18=t3*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t37=t5*int_v_list000[0];
t38=t37+t18;
t18=t32*t38;
t37=t18+t8;
t8=t3*t21;
t18=t8+t37;
t8=t13*int_v_list001[0];
t37=int_v_oo2zeta34*int_v_list000[0];
t39=t37+t8;
t8=t3*t22;
t37=t8+t39;
t8=t5*t38;
t40=t8+t37;
t8=t5*t40;
t37=t8+t18;
t8=t6*t37;
t18=t8+t36;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list13=int_v_list1[3];
double*restrictxx int_v_list130=int_v_list13[0];
int_v_list130[29]=t18;
t8=int_v_oo2zeta12*2;
t36=t8*t18;
t41=t36+t33;
t33=t24*t23;
t36=t14*t34;
t42=t36+t33;
t33=int_v_oo2zeta12*t35;
t43=t33+t42;
t42=t24*t27;
t44=t30*t26;
t45=t32*t7;
t46=t45+t44;
t44=t13*int_v_list005[0];
t45=int_v_oo2zeta34*int_v_list004[0];
t47=t45+t44;
double*restrictxx int_v_list006=int_v_list00[6];
t44=t3*int_v_list006[0];
t45=t5*int_v_list005[0];
t48=t45+t44;
t44=t3*t48;
t45=t44+t47;
t44=t5*t26;
t49=t44+t45;
t44=t3*t49;
t3=t44+t46;
t44=t5*t27;
t5=t44+t3;
t3=t4*t5;
t44=t3+t42;
t3=t6*t34;
t42=t3+t44;
t3=t4*t42;
t44=t3+t43;
t3=t6*t31;
t43=t3+t44;
t3=t4*t43;
t44=t3+t41;
t3=t24*t19;
t41=t14*t35;
t45=t41+t3;
t3=int_v_oo2zeta12*t37;
t46=t3+t45;
t45=t4*t31;
t50=t45+t46;
t45=t6*t18;
t46=t45+t50;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list23=int_v_list2[3];
double*restrictxx int_v_list230=int_v_list23[0];
int_v_list230[59]=t46;
t45=t6*t46;
t50=t45+t44;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list33=int_v_list3[3];
double*restrictxx int_v_list330=int_v_list33[0];
int_v_list330[99]=t50;
t44=int_v_W2-int_v_p342;
t45=t44*int_v_list004[0];
t51=int_v_p342-int_v_r32;
t52=t51*int_v_list003[0];
t53=t52+t45;
t45=t4*t53;
t52=t44*int_v_list003[0];
t54=t51*int_v_list002[0];
t55=t54+t52;
t52=t6*t55;
t54=t52+t45;
t45=t1*t54;
t52=t44*t7;
t56=t51*t10;
t57=t56+t52;
t52=t14*t57;
t56=t52+t45;
t58=t44*t10;
t59=t51*t22;
t60=t59+t58;
t58=int_v_oo2zeta12*t60;
t59=t58+t56;
t56=t1*t53;
t61=t44*t26;
t62=t51*t7;
t63=t62+t61;
t61=t4*t63;
t62=t61+t56;
t61=t6*t57;
t64=t61+t62;
t61=t4*t64;
t62=t61+t59;
t59=t1*t55;
t61=t4*t57;
t65=t61+t59;
t61=t6*t60;
t66=t61+t65;
t61=t6*t66;
t65=t61+t62;
t61=t9*t65;
t62=t44*t23;
t67=t51*t19;
t68=t67+t62;
t62=t29*t68;
t67=t62+t61;
t62=t9*t60;
t69=t44*t17;
t70=t51*t21;
t71=t70+t69;
t69=t4*t71;
t70=t69+t62;
t69=t44*t21;
t72=t51*t40;
t73=t72+t69;
t69=t6*t73;
t72=t69+t70;
int_v_list130[28]=t72;
t69=t8*t72;
t70=t69+t67;
t67=t9*t64;
t69=t44*t27;
t74=t51*t17;
t75=t74+t69;
t69=t14*t75;
t74=t69+t67;
t76=int_v_oo2zeta12*t71;
t77=t76+t74;
t74=t9*t63;
t78=t44*t49;
t79=t51*t27;
t80=t79+t78;
t78=t4*t80;
t79=t78+t74;
t78=t6*t75;
t81=t78+t79;
t78=t4*t81;
t79=t78+t77;
t77=t6*t68;
t78=t77+t79;
t77=t4*t78;
t79=t77+t70;
t70=t9*t66;
t77=t14*t71;
t82=t77+t70;
t83=int_v_oo2zeta12*t73;
t84=t83+t82;
t82=t4*t68;
t85=t82+t84;
t82=t6*t72;
t84=t82+t85;
int_v_list230[58]=t84;
t82=t6*t84;
t85=t82+t79;
int_v_list330[98]=t85;
t79=int_v_W1-int_v_p341;
t82=t79*int_v_list004[0];
t86=int_v_p341-int_v_r31;
t87=t86*int_v_list003[0];
t88=t87+t82;
t82=t4*t88;
t87=t79*int_v_list003[0];
t89=t86*int_v_list002[0];
t90=t89+t87;
t87=t6*t90;
t89=t87+t82;
t82=t1*t89;
t87=t79*t7;
t91=t86*t10;
t92=t91+t87;
t87=t14*t92;
t91=t87+t82;
t93=t79*t10;
t94=t86*t22;
t95=t94+t93;
t93=int_v_oo2zeta12*t95;
t94=t93+t91;
t91=t1*t88;
t96=t79*t26;
t97=t86*t7;
t98=t97+t96;
t96=t4*t98;
t97=t96+t91;
t96=t6*t92;
t99=t96+t97;
t96=t4*t99;
t97=t96+t94;
t94=t1*t90;
t96=t4*t92;
t100=t96+t94;
t96=t6*t95;
t101=t96+t100;
t96=t6*t101;
t100=t96+t97;
t96=t9*t100;
t97=t79*t23;
t102=t86*t19;
t103=t102+t97;
t97=t29*t103;
t102=t97+t96;
t97=t9*t95;
t104=t79*t17;
t105=t86*t21;
t106=t105+t104;
t104=t4*t106;
t105=t104+t97;
t104=t79*t21;
t107=t86*t40;
t40=t107+t104;
t104=t6*t40;
t107=t104+t105;
int_v_list130[27]=t107;
t104=t8*t107;
t105=t104+t102;
t102=t9*t99;
t104=t79*t27;
t108=t86*t17;
t109=t108+t104;
t104=t14*t109;
t108=t104+t102;
t110=int_v_oo2zeta12*t106;
t111=t110+t108;
t108=t9*t98;
t112=t79*t49;
t49=t86*t27;
t113=t49+t112;
t49=t4*t113;
t112=t49+t108;
t49=t6*t109;
t114=t49+t112;
t49=t4*t114;
t112=t49+t111;
t49=t6*t103;
t111=t49+t112;
t49=t4*t111;
t112=t49+t105;
t49=t9*t101;
t105=t14*t106;
t115=t105+t49;
t116=int_v_oo2zeta12*t40;
t117=t116+t115;
t115=t4*t103;
t118=t115+t117;
t115=t6*t107;
t117=t115+t118;
int_v_list230[57]=t117;
t115=t6*t117;
t118=t115+t112;
int_v_list330[97]=t118;
t112=t44*t53;
t115=t16+t112;
t112=t51*t55;
t119=t112+t115;
t112=t14*t119;
t115=t44*t55;
t120=t20+t115;
t115=t44*int_v_list002[0];
t121=t51*int_v_list001[0];
t122=t121+t115;
t115=t51*t122;
t121=t115+t120;
t115=int_v_oo2zeta12*t121;
t120=t115+t112;
t123=t44*int_v_list005[0];
t124=t51*int_v_list004[0];
t125=t124+t123;
t123=t44*t125;
t124=t25+t123;
t123=t51*t53;
t126=t123+t124;
t123=t4*t126;
t124=t6*t119;
t127=t124+t123;
t123=t4*t127;
t124=t123+t120;
t123=t4*t119;
t128=t6*t121;
t129=t128+t123;
t123=t6*t129;
t128=t123+t124;
t123=t1*t128;
t124=t1*t119;
t130=t13*t7;
t131=int_v_oo2zeta34*t10;
t132=t131+t130;
t130=t44*t63;
t131=t130+t132;
t130=t51*t57;
t133=t130+t131;
t130=t4*t133;
t131=t130+t124;
t130=t13*t10;
t134=int_v_oo2zeta34*t22;
t135=t134+t130;
t130=t44*t57;
t134=t130+t135;
t130=t51*t60;
t136=t130+t134;
t130=t6*t136;
t134=t130+t131;
t130=t29*t134;
t131=t130+t123;
t130=t1*t121;
t137=t4*t136;
t138=t137+t130;
t137=t13*t22;
t139=int_v_oo2zeta34*t38;
t140=t139+t137;
t137=t44*t60;
t139=t137+t140;
t137=t44*t22;
t141=t51*t38;
t142=t141+t137;
t137=t51*t142;
t141=t137+t139;
t137=t6*t141;
t139=t137+t138;
int_v_list130[26]=t139;
t137=t8*t139;
t138=t137+t131;
t131=t1*t127;
t137=t14*t133;
t142=t137+t131;
t143=int_v_oo2zeta12*t136;
t144=t143+t142;
t142=t1*t126;
t145=t13*t26;
t146=int_v_oo2zeta34*t7;
t147=t146+t145;
t145=t44*t48;
t146=t51*t26;
t148=t146+t145;
t145=t44*t148;
t146=t145+t147;
t145=t51*t63;
t148=t145+t146;
t145=t4*t148;
t146=t145+t142;
t145=t6*t133;
t149=t145+t146;
t145=t4*t149;
t146=t145+t144;
t144=t6*t134;
t145=t144+t146;
t144=t4*t145;
t146=t144+t138;
t138=t1*t129;
t144=t14*t136;
t150=t144+t138;
t151=int_v_oo2zeta12*t141;
t152=t151+t150;
t150=t4*t134;
t153=t150+t152;
t150=t6*t139;
t152=t150+t153;
int_v_list230[56]=t152;
t150=t6*t152;
t153=t150+t146;
int_v_list330[96]=t153;
t146=t44*t88;
t150=t51*t90;
t154=t150+t146;
t146=t14*t154;
t150=t44*t90;
t155=t79*int_v_list002[0];
t156=t86*int_v_list001[0];
t157=t156+t155;
t155=t51*t157;
t156=t155+t150;
t150=int_v_oo2zeta12*t156;
t155=t150+t146;
t158=t79*int_v_list005[0];
t159=t86*int_v_list004[0];
t160=t159+t158;
t158=t44*t160;
t159=t51*t88;
t161=t159+t158;
t158=t4*t161;
t159=t6*t154;
t162=t159+t158;
t158=t4*t162;
t159=t158+t155;
t155=t4*t154;
t158=t6*t156;
t163=t158+t155;
t155=t6*t163;
t158=t155+t159;
t155=t1*t158;
t159=t44*t99;
t164=t51*t101;
t165=t164+t159;
t159=t29*t165;
t164=t159+t155;
t155=t1*t156;
t159=t44*t92;
t166=t51*t95;
t167=t166+t159;
t159=t4*t167;
t166=t159+t155;
t155=t44*t95;
t159=t79*t22;
t22=t86*t38;
t38=t22+t159;
t22=t51*t38;
t159=t22+t155;
t22=t6*t159;
t155=t22+t166;
int_v_list130[25]=t155;
t22=t8*t155;
t166=t22+t164;
t22=t1*t162;
t164=t44*t98;
t168=t51*t92;
t169=t168+t164;
t164=t14*t169;
t168=t164+t22;
t22=int_v_oo2zeta12*t167;
t170=t22+t168;
t168=t1*t161;
t171=t79*t48;
t48=t86*t26;
t26=t48+t171;
t48=t44*t26;
t171=t51*t98;
t172=t171+t48;
t48=t4*t172;
t171=t48+t168;
t48=t6*t169;
t168=t48+t171;
t48=t4*t168;
t171=t48+t170;
t48=t6*t165;
t170=t48+t171;
t48=t4*t170;
t171=t48+t166;
t48=t1*t163;
t166=t14*t167;
t173=t166+t48;
t48=int_v_oo2zeta12*t159;
t174=t48+t173;
t173=t4*t165;
t175=t173+t174;
t173=t6*t155;
t174=t173+t175;
int_v_list230[55]=t174;
t173=t6*t174;
t175=t173+t171;
int_v_list330[95]=t175;
t171=t79*t88;
t173=t16+t171;
t16=t86*t90;
t171=t16+t173;
t16=t14*t171;
t173=t79*t90;
t176=t20+t173;
t20=t86*t157;
t173=t20+t176;
t20=int_v_oo2zeta12*t173;
t176=t20+t16;
t177=t79*t160;
t178=t25+t177;
t25=t86*t88;
t177=t25+t178;
t25=t4*t177;
t178=t6*t171;
t179=t178+t25;
t25=t4*t179;
t178=t25+t176;
t25=t4*t171;
t180=t6*t173;
t181=t180+t25;
t25=t6*t181;
t180=t25+t178;
t25=t1*t180;
t178=t1*t171;
t182=t79*t98;
t183=t132+t182;
t132=t86*t92;
t182=t132+t183;
t132=t4*t182;
t183=t132+t178;
t132=t79*t92;
t184=t135+t132;
t132=t86*t95;
t135=t132+t184;
t132=t6*t135;
t184=t132+t183;
t132=t29*t184;
t183=t132+t25;
t132=t1*t173;
t185=t4*t135;
t186=t185+t132;
t185=t79*t95;
t187=t140+t185;
t140=t86*t38;
t38=t140+t187;
t140=t6*t38;
t185=t140+t186;
int_v_list130[24]=t185;
t140=t8*t185;
t186=t140+t183;
t140=t1*t179;
t183=t14*t182;
t187=t183+t140;
t188=int_v_oo2zeta12*t135;
t189=t188+t187;
t187=t1*t177;
t190=t79*t26;
t26=t147+t190;
t147=t86*t98;
t190=t147+t26;
t26=t4*t190;
t147=t26+t187;
t26=t6*t182;
t191=t26+t147;
t26=t4*t191;
t147=t26+t189;
t26=t6*t184;
t189=t26+t147;
t26=t4*t189;
t147=t26+t186;
t26=t1*t181;
t186=t14*t135;
t192=t186+t26;
t193=int_v_oo2zeta12*t38;
t194=t193+t192;
t192=t4*t184;
t195=t192+t194;
t192=t6*t185;
t194=t192+t195;
int_v_list230[54]=t194;
t192=t6*t194;
t195=t192+t147;
int_v_list330[94]=t195;
t147=t30*t53;
t192=t32*t55;
t196=t192+t147;
t147=t44*t126;
t192=t147+t196;
t147=t51*t119;
t196=t147+t192;
t147=t4*t196;
t192=t30*t55;
t197=t32*t122;
t198=t197+t192;
t192=t44*t119;
t197=t192+t198;
t192=t51*t121;
t198=t192+t197;
t192=t6*t198;
t197=t192+t147;
t147=t29*t197;
t192=t4*t198;
t199=t30*t122;
t200=t44*int_v_list001[0];
t201=t51*int_v_list000[0];
t202=t201+t200;
t200=t32*t202;
t201=t200+t199;
t199=t44*t121;
t200=t199+t201;
t199=t44*t122;
t122=t39+t199;
t199=t51*t202;
t201=t199+t122;
t122=t51*t201;
t199=t122+t200;
t122=t6*t199;
t200=t122+t192;
int_v_list130[23]=t200;
t122=t8*t200;
t192=t122+t147;
t122=t14*t196;
t147=int_v_oo2zeta12*t198;
t201=t147+t122;
t202=t30*t125;
t203=t32*t53;
t204=t203+t202;
t202=t44*int_v_list006[0];
t203=t51*int_v_list005[0];
t205=t203+t202;
t202=t44*t205;
t203=t47+t202;
t202=t51*t125;
t125=t202+t203;
t202=t44*t125;
t125=t202+t204;
t202=t51*t126;
t203=t202+t125;
t125=t4*t203;
t202=t6*t196;
t204=t202+t125;
t125=t4*t204;
t202=t125+t201;
t125=t6*t197;
t205=t125+t202;
t125=t4*t205;
t202=t125+t192;
t125=t14*t198;
t192=int_v_oo2zeta12*t199;
t206=t192+t125;
t207=t4*t197;
t208=t207+t206;
t207=t6*t200;
t209=t207+t208;
int_v_list230[53]=t209;
t207=t6*t209;
t208=t207+t202;
int_v_list330[93]=t208;
t202=t13*t88;
t207=int_v_oo2zeta34*t90;
t210=t207+t202;
t202=t44*t161;
t207=t202+t210;
t202=t51*t154;
t210=t202+t207;
t202=t4*t210;
t207=t13*t90;
t211=int_v_oo2zeta34*t157;
t212=t211+t207;
t207=t44*t154;
t211=t207+t212;
t207=t51*t156;
t212=t207+t211;
t207=t6*t212;
t211=t207+t202;
t202=t29*t211;
t207=t4*t212;
t213=t13*t157;
t214=t79*int_v_list001[0];
t215=t86*int_v_list000[0];
t216=t215+t214;
t214=int_v_oo2zeta34*t216;
t215=t214+t213;
t213=t44*t156;
t214=t213+t215;
t213=t44*t157;
t215=t51*t216;
t217=t215+t213;
t213=t51*t217;
t215=t213+t214;
t213=t6*t215;
t214=t213+t207;
int_v_list130[22]=t214;
t207=t8*t214;
t213=t207+t202;
t202=t14*t210;
t207=int_v_oo2zeta12*t212;
t217=t207+t202;
t218=t13*t160;
t13=int_v_oo2zeta34*t88;
t219=t13+t218;
t13=t79*int_v_list006[0];
t218=t86*int_v_list005[0];
t220=t218+t13;
t13=t44*t220;
t218=t51*t160;
t221=t218+t13;
t13=t44*t221;
t218=t13+t219;
t13=t51*t161;
t219=t13+t218;
t13=t4*t219;
t218=t6*t210;
t221=t218+t13;
t13=t4*t221;
t218=t13+t217;
t13=t6*t211;
t217=t13+t218;
t13=t4*t217;
t218=t13+t213;
t13=t14*t212;
t213=int_v_oo2zeta12*t215;
t222=t213+t13;
t223=t4*t211;
t224=t223+t222;
t222=t6*t214;
t223=t222+t224;
int_v_list230[52]=t223;
t222=t6*t223;
t224=t222+t218;
int_v_list330[92]=t224;
t218=t44*t177;
t222=t51*t171;
t225=t222+t218;
t218=t4*t225;
t222=t44*t171;
t226=t51*t173;
t227=t226+t222;
t222=t6*t227;
t226=t222+t218;
t218=t29*t226;
t222=t4*t227;
t228=t44*t173;
t229=t79*t157;
t230=t39+t229;
t39=t86*t216;
t229=t39+t230;
t39=t51*t229;
t230=t39+t228;
t39=t6*t230;
t228=t39+t222;
int_v_list130[21]=t228;
t39=t8*t228;
t222=t39+t218;
t39=t14*t225;
t218=int_v_oo2zeta12*t227;
t231=t218+t39;
t232=t79*t220;
t220=t47+t232;
t47=t86*t160;
t232=t47+t220;
t47=t44*t232;
t220=t51*t177;
t233=t220+t47;
t47=t4*t233;
t220=t6*t225;
t234=t220+t47;
t47=t4*t234;
t220=t47+t231;
t47=t6*t226;
t231=t47+t220;
t47=t4*t231;
t220=t47+t222;
t47=t14*t227;
t222=int_v_oo2zeta12*t230;
t235=t222+t47;
t236=t4*t226;
t237=t236+t235;
t235=t6*t228;
t236=t235+t237;
int_v_list230[51]=t236;
t235=t6*t236;
t237=t235+t220;
int_v_list330[91]=t237;
t220=t30*t88;
t235=t32*t90;
t238=t235+t220;
t220=t79*t177;
t235=t220+t238;
t220=t86*t171;
t238=t220+t235;
t220=t4*t238;
t235=t30*t90;
t239=t32*t157;
t240=t239+t235;
t235=t79*t171;
t239=t235+t240;
t235=t86*t173;
t240=t235+t239;
t235=t6*t240;
t239=t235+t220;
t220=t29*t239;
t235=t4*t240;
t241=t30*t157;
t157=t32*t216;
t216=t157+t241;
t157=t79*t173;
t241=t157+t216;
t157=t86*t229;
t216=t157+t241;
t157=t6*t216;
t229=t157+t235;
int_v_list130[20]=t229;
t157=t8*t229;
t235=t157+t220;
t157=t14*t238;
t220=int_v_oo2zeta12*t240;
t241=t220+t157;
t242=t30*t160;
t30=t32*t88;
t32=t30+t242;
t30=t79*t232;
t79=t30+t32;
t30=t86*t177;
t32=t30+t79;
t30=t4*t32;
t79=t6*t238;
t86=t79+t30;
t30=t4*t86;
t79=t30+t241;
t30=t6*t239;
t160=t30+t79;
t30=t4*t160;
t79=t30+t235;
t30=t14*t240;
t232=int_v_oo2zeta12*t216;
t235=t232+t30;
t242=t4*t239;
t4=t242+t235;
t242=t6*t229;
t243=t242+t4;
int_v_list230[50]=t243;
t4=t6*t243;
t6=t4+t79;
int_v_list330[90]=t6;
t4=int_v_W2-int_v_p122;
t79=t4*t43;
t242=int_v_p122-int_v_r12;
t244=t242*t46;
t245=t244+t79;
int_v_list330[89]=t245;
t79=t1*t28;
t28=t4*t78;
t244=t28+t79;
t28=t242*t84;
t246=t28+t244;
int_v_list330[88]=t246;
t28=t4*t111;
t244=t242*t117;
t247=t244+t28;
int_v_list330[87]=t247;
t28=t4*t145;
t244=t61+t28;
t28=t242*t152;
t61=t28+t244;
int_v_list330[86]=t61;
t28=t1*t100;
t100=t4*t170;
t244=t100+t28;
t28=t242*t174;
t100=t28+t244;
int_v_list330[85]=t100;
t28=t4*t189;
t244=t242*t194;
t248=t244+t28;
int_v_list330[84]=t248;
t28=t24*t128;
t128=t4*t205;
t244=t128+t28;
t28=t242*t209;
t128=t28+t244;
int_v_list330[83]=t128;
t28=t9*t158;
t158=t4*t217;
t244=t158+t28;
t158=t242*t223;
t249=t158+t244;
int_v_list330[82]=t249;
t158=t4*t231;
t244=t25+t158;
t25=t242*t236;
t158=t25+t244;
int_v_list330[81]=t158;
t25=t4*t160;
t244=t242*t243;
t250=t244+t25;
int_v_list330[80]=t250;
t25=int_v_W1-int_v_p121;
t244=t43*t25;
t43=int_v_p121-int_v_r11;
t251=t43*t46;
t46=t251+t244;
int_v_list330[79]=t46;
t244=t25*t78;
t78=t43*t84;
t84=t78+t244;
int_v_list330[78]=t84;
t78=t25*t111;
t111=t79+t78;
t78=t43*t117;
t79=t78+t111;
int_v_list330[77]=t79;
t78=t25*t145;
t111=t43*t152;
t117=t111+t78;
int_v_list330[76]=t117;
t78=t25*t170;
t111=t1*t65;
t65=t111+t78;
t78=t43*t174;
t111=t78+t65;
int_v_list330[75]=t111;
t65=t25*t189;
t78=t96+t65;
t65=t43*t194;
t96=t65+t78;
int_v_list330[74]=t96;
t65=t25*t205;
t78=t43*t209;
t145=t78+t65;
int_v_list330[73]=t145;
t65=t25*t217;
t78=t123+t65;
t65=t43*t223;
t123=t65+t78;
int_v_list330[72]=t123;
t65=t25*t231;
t78=t28+t65;
t28=t43*t236;
t65=t28+t78;
int_v_list330[71]=t65;
t28=t24*t180;
t78=t25*t160;
t152=t78+t28;
t28=t43*t243;
t78=t28+t152;
int_v_list330[70]=t78;
t28=t14*t31;
t152=int_v_oo2zeta12*t18;
t160=t152+t28;
t28=t4*t42;
t152=t242*t31;
t170=t152+t28;
t28=t4*t170;
t152=t28+t160;
t28=t4*t31;
t170=t242*t18;
t174=t170+t28;
int_v_list230[49]=t174;
t28=t242*t174;
t170=t28+t152;
int_v_list330[69]=t170;
t28=t4*t23;
t152=t242*t19;
t174=t152+t28;
t28=t1*t174;
t152=t14*t68;
t174=t152+t28;
t28=int_v_oo2zeta12*t72;
t180=t28+t174;
t174=t1*t23;
t189=t4*t81;
t194=t189+t174;
t189=t242*t68;
t205=t189+t194;
t189=t4*t205;
t194=t189+t180;
t180=t1*t19;
t189=t4*t68;
t205=t189+t180;
t189=t242*t72;
t209=t189+t205;
int_v_list230[48]=t209;
t189=t242*t209;
t205=t189+t194;
int_v_list330[68]=t205;
t189=t14*t103;
t194=int_v_oo2zeta12*t107;
t209=t194+t189;
t217=t4*t114;
t223=t242*t103;
t231=t223+t217;
t217=t4*t231;
t223=t217+t209;
t209=t4*t103;
t217=t242*t107;
t231=t217+t209;
int_v_list230[47]=t231;
t209=t242*t231;
t217=t209+t223;
int_v_list330[67]=t217;
t209=t1*t11;
t11=t4*t64;
t223=t11+t209;
t11=t242*t66;
t231=t11+t223;
t11=t9*t231;
t223=t14*t134;
t231=t223+t11;
t11=int_v_oo2zeta12*t139;
t236=t11+t231;
t231=t4*t149;
t243=t67+t231;
t67=t242*t134;
t231=t67+t243;
t67=t4*t231;
t231=t67+t236;
t67=t4*t134;
t236=t70+t67;
t67=t242*t139;
t70=t67+t236;
int_v_list230[46]=t70;
t67=t242*t70;
t70=t67+t231;
int_v_list330[66]=t70;
t67=t4*t99;
t231=t242*t101;
t236=t231+t67;
t67=t1*t236;
t231=t14*t165;
t236=t231+t67;
t67=int_v_oo2zeta12*t155;
t243=t67+t236;
t236=t1*t99;
t244=t4*t168;
t251=t244+t236;
t236=t242*t165;
t244=t236+t251;
t236=t4*t244;
t244=t236+t243;
t236=t1*t101;
t243=t4*t165;
t251=t243+t236;
t236=t242*t155;
t243=t236+t251;
int_v_list230[45]=t243;
t236=t242*t243;
t243=t236+t244;
int_v_list330[65]=t243;
t236=t14*t184;
t244=int_v_oo2zeta12*t185;
t251=t244+t236;
t252=t4*t191;
t253=t242*t184;
t254=t253+t252;
t252=t4*t254;
t253=t252+t251;
t251=t4*t184;
t252=t242*t185;
t254=t252+t251;
int_v_list230[44]=t254;
t251=t242*t254;
t252=t251+t253;
int_v_list330[64]=t252;
t251=t9*t54;
t54=t4*t127;
t253=t54+t251;
t54=t242*t129;
t251=t54+t253;
t54=t24*t251;
t251=t14*t197;
t253=t251+t54;
t54=int_v_oo2zeta12*t200;
t254=t54+t253;
t253=t24*t127;
t255=t4*t204;
t256=t255+t253;
t253=t242*t197;
t255=t253+t256;
t253=t4*t255;
t255=t253+t254;
t253=t24*t129;
t254=t4*t197;
t256=t254+t253;
t253=t242*t200;
t254=t253+t256;
int_v_list230[43]=t254;
t253=t242*t254;
t254=t253+t255;
int_v_list330[63]=t254;
t253=t4*t162;
t255=t82+t253;
t82=t242*t163;
t253=t82+t255;
t82=t9*t253;
t253=t14*t211;
t255=t253+t82;
t82=int_v_oo2zeta12*t214;
t256=t82+t255;
t255=t9*t162;
t257=t4*t221;
t258=t257+t255;
t257=t242*t211;
t259=t257+t258;
t257=t4*t259;
t258=t257+t256;
t256=t9*t163;
t257=t4*t211;
t259=t257+t256;
t257=t242*t214;
t260=t257+t259;
int_v_list230[42]=t260;
t257=t242*t260;
t259=t257+t258;
int_v_list330[62]=t259;
t257=t4*t179;
t258=t242*t181;
t260=t258+t257;
t257=t1*t260;
t258=t14*t226;
t260=t258+t257;
t257=int_v_oo2zeta12*t228;
t261=t257+t260;
t260=t4*t234;
t262=t140+t260;
t140=t242*t226;
t260=t140+t262;
t140=t4*t260;
t260=t140+t261;
t140=t4*t226;
t261=t26+t140;
t26=t242*t228;
t140=t26+t261;
int_v_list230[41]=t140;
t26=t242*t140;
t140=t26+t260;
int_v_list330[61]=t140;
t26=t14*t239;
t260=int_v_oo2zeta12*t229;
t261=t260+t26;
t262=t4*t86;
t263=t242*t239;
t264=t263+t262;
t262=t4*t264;
t263=t262+t261;
t261=t4*t239;
t262=t242*t229;
t264=t262+t261;
int_v_list230[40]=t264;
t261=t242*t264;
t262=t261+t263;
int_v_list330[60]=t262;
t261=t25*t42;
t42=t43*t31;
t263=t42+t261;
t42=t4*t263;
t261=t25*t31;
t31=t43*t18;
t18=t31+t261;
int_v_list230[39]=t18;
t31=t242*t18;
t261=t31+t42;
int_v_list330[59]=t261;
t31=t25*t23;
t23=t43*t19;
t19=t23+t31;
t23=t1*t19;
t19=t25*t81;
t31=t43*t68;
t42=t31+t19;
t19=t4*t42;
t31=t19+t23;
t19=t25*t68;
t68=t43*t72;
t72=t68+t19;
int_v_list230[38]=t72;
t19=t242*t72;
t68=t19+t31;
int_v_list330[58]=t68;
t19=t25*t114;
t31=t174+t19;
t19=t43*t103;
t81=t19+t31;
t19=t4*t81;
t31=t25*t103;
t103=t180+t31;
t31=t43*t107;
t107=t31+t103;
int_v_list230[37]=t107;
t31=t242*t107;
t103=t31+t19;
int_v_list330[57]=t103;
t19=t25*t64;
t31=t43*t66;
t114=t31+t19;
t19=t9*t114;
t31=t25*t149;
t149=t43*t134;
t174=t149+t31;
t31=t4*t174;
t149=t31+t19;
t19=t25*t134;
t31=t43*t139;
t134=t31+t19;
int_v_list230[36]=t134;
t19=t242*t134;
t31=t19+t149;
int_v_list330[56]=t31;
t19=t25*t99;
t99=t209+t19;
t19=t43*t101;
t101=t19+t99;
t19=t1*t101;
t99=t25*t168;
t139=t1*t64;
t64=t139+t99;
t99=t43*t165;
t139=t99+t64;
t64=t4*t139;
t99=t64+t19;
t19=t25*t165;
t64=t1*t66;
t66=t64+t19;
t19=t43*t155;
t64=t19+t66;
int_v_list230[35]=t64;
t19=t242*t64;
t66=t19+t99;
int_v_list330[55]=t66;
t19=t25*t191;
t99=t102+t19;
t19=t43*t184;
t102=t19+t99;
t19=t4*t102;
t99=t25*t184;
t149=t49+t99;
t49=t43*t185;
t99=t49+t149;
int_v_list230[34]=t99;
t49=t242*t99;
t149=t49+t19;
int_v_list330[54]=t149;
t19=t25*t127;
t49=t43*t129;
t127=t49+t19;
t19=t24*t127;
t49=t25*t204;
t129=t43*t197;
t155=t129+t49;
t49=t4*t155;
t129=t49+t19;
t19=t25*t197;
t49=t43*t200;
t165=t49+t19;
int_v_list230[33]=t165;
t19=t242*t165;
t49=t19+t129;
int_v_list330[53]=t49;
t19=t25*t162;
t129=t45+t19;
t19=t43*t163;
t45=t19+t129;
t19=t9*t45;
t45=t25*t221;
t129=t131+t45;
t45=t43*t211;
t131=t45+t129;
t45=t4*t131;
t129=t45+t19;
t45=t25*t211;
t162=t138+t45;
t45=t43*t214;
t138=t45+t162;
int_v_list230[32]=t138;
t45=t242*t138;
t162=t45+t129;
int_v_list330[52]=t162;
t45=t9*t89;
t89=t25*t179;
t129=t89+t45;
t45=t43*t181;
t89=t45+t129;
t45=t1*t89;
t129=t25*t234;
t163=t255+t129;
t129=t43*t226;
t168=t129+t163;
t129=t4*t168;
t163=t129+t45;
t45=t25*t226;
t129=t256+t45;
t45=t43*t228;
t180=t45+t129;
int_v_list230[31]=t180;
t45=t242*t180;
t129=t45+t163;
int_v_list330[51]=t129;
t45=t24*t179;
t163=t25*t86;
t86=t163+t45;
t45=t43*t239;
t163=t45+t86;
t45=t4*t163;
t86=t24*t181;
t179=t25*t239;
t181=t179+t86;
t86=t43*t229;
t179=t86+t181;
int_v_list230[30]=t179;
t86=t242*t179;
t181=t86+t45;
int_v_list330[50]=t181;
t45=t25*t263;
t86=t160+t45;
t45=t43*t18;
t18=t45+t86;
int_v_list330[49]=t18;
t45=t28+t152;
t28=t25*t42;
t42=t28+t45;
t28=t43*t72;
t45=t28+t42;
int_v_list330[48]=t45;
t28=t189+t23;
t23=t194+t28;
t28=t25*t81;
t42=t28+t23;
t23=t43*t107;
t28=t23+t42;
int_v_list330[47]=t28;
t23=t11+t223;
t11=t25*t174;
t42=t11+t23;
t11=t43*t134;
t23=t11+t42;
int_v_list330[46]=t23;
t11=t1*t114;
t42=t231+t11;
t11=t67+t42;
t42=t25*t139;
t67=t42+t11;
t11=t43*t64;
t42=t11+t67;
int_v_list330[45]=t42;
t11=t9*t101;
t64=t236+t11;
t11=t244+t64;
t64=t25*t102;
t67=t64+t11;
t11=t43*t99;
t64=t11+t67;
int_v_list330[44]=t64;
t11=t54+t251;
t54=t25*t155;
t67=t54+t11;
t11=t43*t165;
t54=t11+t67;
int_v_list330[43]=t54;
t11=t1*t127;
t67=t253+t11;
t11=t82+t67;
t67=t25*t131;
t72=t67+t11;
t11=t43*t138;
t67=t11+t72;
int_v_list330[42]=t67;
t11=t258+t19;
t19=t257+t11;
t11=t25*t168;
t72=t11+t19;
t11=t43*t180;
t19=t11+t72;
int_v_list330[41]=t19;
t11=t24*t89;
t72=t26+t11;
t11=t260+t72;
t26=t25*t163;
t72=t26+t11;
t11=t43*t179;
t26=t11+t72;
int_v_list330[40]=t26;
t11=t4*t34;
t72=t242*t35;
t81=t72+t11;
t11=t29*t81;
t72=t4*t35;
t82=t242*t37;
t86=t82+t72;
int_v_list130[19]=t86;
t72=t8*t86;
t82=t72+t11;
t11=t33+t36;
t33=t4*t5;
t36=t242*t34;
t72=t36+t33;
t33=t4*t72;
t36=t33+t11;
t33=t242*t81;
t72=t33+t36;
t33=t4*t72;
t36=t33+t82;
t33=t3+t41;
t3=t4*t81;
t41=t3+t33;
t3=t242*t86;
t72=t3+t41;
int_v_list230[29]=t72;
t3=t242*t72;
t41=t3+t36;
int_v_list330[39]=t41;
t3=t4*t75;
t36=t1*t17;
t72=t36+t3;
t3=t242*t71;
t81=t3+t72;
t3=t29*t81;
t72=t12+t15;
t12=t4*t27;
t15=t242*t17;
t82=t15+t12;
t12=t4*t82;
t15=t12+t72;
t12=t4*t17;
t86=t242*t21;
t89=t86+t12;
t12=t242*t89;
t86=t12+t15;
t12=t1*t86;
t15=t12+t3;
t3=t4*t71;
t12=t1*t21;
t86=t12+t3;
t3=t242*t73;
t99=t3+t86;
int_v_list130[18]=t99;
t3=t8*t99;
t86=t3+t15;
t3=t1*t82;
t15=t69+t3;
t3=t76+t15;
t15=t4*t80;
t82=t1*t27;
t101=t82+t15;
t15=t242*t75;
t102=t15+t101;
t15=t4*t102;
t101=t15+t3;
t3=t242*t81;
t15=t3+t101;
t3=t4*t15;
t15=t3+t86;
t3=t1*t89;
t86=t77+t3;
t3=t83+t86;
t86=t4*t81;
t81=t86+t3;
t3=t242*t99;
t86=t3+t81;
int_v_list230[28]=t86;
t3=t242*t86;
t81=t3+t15;
int_v_list330[38]=t81;
t3=t4*t109;
t15=t242*t106;
t86=t15+t3;
t3=t29*t86;
t15=t4*t106;
t89=t242*t40;
t99=t89+t15;
int_v_list130[17]=t99;
t15=t8*t99;
t89=t15+t3;
t3=t110+t104;
t15=t4*t113;
t101=t242*t109;
t102=t101+t15;
t15=t4*t102;
t101=t15+t3;
t3=t242*t86;
t15=t3+t101;
t3=t4*t15;
t15=t3+t89;
t3=t116+t105;
t89=t4*t86;
t86=t89+t3;
t3=t242*t99;
t89=t3+t86;
int_v_list230[27]=t89;
t3=t242*t89;
t86=t3+t15;
int_v_list330[37]=t86;
t3=t4*t7;
t15=t242*t10;
t89=t15+t3;
t3=t1*t89;
t15=t52+t3;
t3=t58+t15;
t15=t4*t63;
t89=t1*t7;
t99=t89+t15;
t15=t242*t57;
t101=t15+t99;
t15=t4*t101;
t99=t15+t3;
t3=t4*t57;
t15=t1*t10;
t102=t15+t3;
t3=t242*t60;
t107=t3+t102;
t3=t242*t107;
t102=t3+t99;
t3=t9*t102;
t99=t4*t133;
t102=t9*t57;
t114=t102+t99;
t99=t242*t136;
t102=t99+t114;
t99=t29*t102;
t114=t99+t3;
t3=t4*t136;
t99=t62+t3;
t3=t242*t141;
t62=t3+t99;
int_v_list130[16]=t62;
t3=t8*t62;
t99=t3+t114;
t3=t9*t101;
t101=t137+t3;
t3=t143+t101;
t101=t4*t148;
t114=t74+t101;
t74=t242*t133;
t101=t74+t114;
t74=t4*t101;
t101=t74+t3;
t3=t242*t102;
t74=t3+t101;
t3=t4*t74;
t74=t3+t99;
t3=t9*t107;
t99=t144+t3;
t3=t151+t99;
t99=t4*t102;
t101=t99+t3;
t3=t242*t62;
t62=t3+t101;
int_v_list230[26]=t62;
t3=t242*t62;
t62=t3+t74;
int_v_list330[36]=t62;
t3=t93+t87;
t74=t4*t98;
t99=t242*t92;
t101=t99+t74;
t74=t4*t101;
t99=t74+t3;
t3=t4*t92;
t74=t242*t95;
t102=t74+t3;
t3=t242*t102;
t74=t3+t99;
t3=t1*t74;
t74=t1*t92;
t99=t4*t169;
t107=t99+t74;
t74=t242*t167;
t99=t74+t107;
t74=t29*t99;
t107=t74+t3;
t3=t1*t95;
t74=t4*t167;
t114=t74+t3;
t3=t242*t159;
t74=t3+t114;
int_v_list130[15]=t74;
t3=t8*t74;
t114=t3+t107;
t3=t1*t101;
t101=t164+t3;
t3=t22+t101;
t101=t1*t98;
t107=t4*t172;
t127=t107+t101;
t101=t242*t169;
t107=t101+t127;
t101=t4*t107;
t107=t101+t3;
t3=t242*t99;
t101=t3+t107;
t3=t4*t101;
t101=t3+t114;
t3=t1*t102;
t102=t166+t3;
t3=t48+t102;
t102=t4*t99;
t99=t102+t3;
t3=t242*t74;
t74=t3+t99;
int_v_list230[25]=t74;
t3=t242*t74;
t74=t3+t101;
int_v_list330[35]=t74;
t3=t4*t182;
t99=t242*t135;
t101=t99+t3;
t3=t29*t101;
t99=t4*t135;
t102=t242*t38;
t107=t102+t99;
int_v_list130[14]=t107;
t99=t8*t107;
t102=t99+t3;
t3=t188+t183;
t99=t4*t190;
t114=t242*t182;
t127=t114+t99;
t99=t4*t127;
t114=t99+t3;
t3=t242*t101;
t99=t3+t114;
t3=t4*t99;
t99=t3+t102;
t3=t193+t186;
t102=t4*t101;
t101=t102+t3;
t3=t242*t107;
t102=t3+t101;
int_v_list230[24]=t102;
t3=t242*t102;
t101=t3+t99;
int_v_list330[34]=t101;
t3=t4*t53;
t99=t2+t3;
t3=t242*t55;
t102=t3+t99;
t3=t9*t102;
t99=t112+t3;
t3=t115+t99;
t99=t9*t53;
t102=t4*t126;
t107=t102+t99;
t99=t242*t119;
t102=t99+t107;
t99=t4*t102;
t107=t99+t3;
t3=t9*t55;
t99=t4*t119;
t112=t99+t3;
t3=t242*t121;
t99=t3+t112;
t3=t242*t99;
t112=t3+t107;
t3=t24*t112;
t107=t24*t119;
t112=t4*t196;
t114=t112+t107;
t107=t242*t198;
t112=t107+t114;
t107=t29*t112;
t114=t107+t3;
t3=t24*t121;
t107=t4*t198;
t115=t107+t3;
t3=t242*t199;
t107=t3+t115;
int_v_list130[13]=t107;
t3=t8*t107;
t115=t3+t114;
t3=t24*t102;
t102=t122+t3;
t3=t147+t102;
t102=t24*t126;
t114=t4*t203;
t122=t114+t102;
t102=t242*t196;
t114=t102+t122;
t102=t4*t114;
t114=t102+t3;
t3=t242*t112;
t102=t3+t114;
t3=t4*t102;
t102=t3+t115;
t3=t24*t99;
t99=t125+t3;
t3=t192+t99;
t99=t4*t112;
t112=t99+t3;
t3=t242*t107;
t99=t3+t112;
int_v_list230[23]=t99;
t3=t242*t99;
t99=t3+t102;
int_v_list330[33]=t99;
t3=t4*t88;
t102=t242*t90;
t107=t102+t3;
t3=t1*t107;
t102=t146+t3;
t3=t150+t102;
t102=t4*t161;
t107=t91+t102;
t91=t242*t154;
t102=t91+t107;
t91=t4*t102;
t107=t91+t3;
t3=t4*t154;
t91=t94+t3;
t3=t242*t156;
t94=t3+t91;
t3=t242*t94;
t91=t3+t107;
t3=t9*t91;
t91=t9*t154;
t107=t4*t210;
t112=t107+t91;
t91=t242*t212;
t107=t91+t112;
t91=t29*t107;
t112=t91+t3;
t3=t9*t156;
t91=t4*t212;
t114=t91+t3;
t91=t242*t215;
t115=t91+t114;
int_v_list130[12]=t115;
t91=t8*t115;
t114=t91+t112;
t91=t9*t102;
t102=t202+t91;
t91=t207+t102;
t102=t9*t161;
t112=t4*t219;
t122=t112+t102;
t112=t242*t210;
t125=t112+t122;
t112=t4*t125;
t122=t112+t91;
t91=t242*t107;
t112=t91+t122;
t91=t4*t112;
t112=t91+t114;
t91=t9*t94;
t94=t13+t91;
t91=t213+t94;
t94=t4*t107;
t107=t94+t91;
t91=t242*t115;
t94=t91+t107;
int_v_list230[22]=t94;
t91=t242*t94;
t94=t91+t112;
int_v_list330[32]=t94;
t91=t4*t177;
t107=t242*t171;
t112=t107+t91;
t91=t4*t112;
t107=t176+t91;
t91=t4*t171;
t114=t242*t173;
t115=t114+t91;
t91=t242*t115;
t114=t91+t107;
t91=t1*t114;
t107=t4*t225;
t114=t178+t107;
t107=t242*t227;
t122=t107+t114;
t107=t29*t122;
t114=t107+t91;
t91=t4*t227;
t107=t132+t91;
t91=t242*t230;
t125=t91+t107;
int_v_list130[11]=t125;
t91=t8*t125;
t107=t91+t114;
t91=t1*t112;
t112=t39+t91;
t91=t218+t112;
t112=t4*t233;
t114=t187+t112;
t112=t242*t225;
t127=t112+t114;
t112=t4*t127;
t114=t112+t91;
t91=t242*t122;
t112=t91+t114;
t91=t4*t112;
t112=t91+t107;
t91=t1*t115;
t107=t47+t91;
t91=t222+t107;
t107=t4*t122;
t114=t107+t91;
t91=t242*t125;
t107=t91+t114;
int_v_list230[21]=t107;
t91=t242*t107;
t107=t91+t112;
int_v_list330[31]=t107;
t91=t4*t238;
t112=t242*t240;
t114=t112+t91;
t91=t29*t114;
t112=t4*t240;
t115=t242*t216;
t122=t115+t112;
int_v_list130[10]=t122;
t112=t8*t122;
t115=t112+t91;
t91=t4*t32;
t112=t242*t238;
t125=t112+t91;
t91=t4*t125;
t112=t241+t91;
t91=t242*t114;
t125=t91+t112;
t91=t4*t125;
t112=t91+t115;
t91=t4*t114;
t114=t235+t91;
t91=t242*t122;
t115=t91+t114;
int_v_list230[20]=t115;
t91=t242*t115;
t114=t91+t112;
int_v_list330[30]=t114;
t91=t25*t34;
t112=t43*t35;
t115=t112+t91;
t91=t14*t115;
t112=t25*t35;
t35=t43*t37;
t37=t35+t112;
int_v_list130[9]=t37;
t35=int_v_oo2zeta12*t37;
t112=t35+t91;
t35=t25*t5;
t5=t43*t34;
t34=t5+t35;
t5=t4*t34;
t35=t242*t115;
t91=t35+t5;
t5=t4*t91;
t35=t5+t112;
t5=t4*t115;
t91=t242*t37;
t112=t91+t5;
int_v_list230[19]=t112;
t5=t242*t112;
t91=t5+t35;
int_v_list330[29]=t91;
t5=t25*t75;
t35=t43*t71;
t112=t35+t5;
t5=t14*t112;
t35=t25*t27;
t27=t43*t17;
t122=t27+t35;
t27=t4*t122;
t35=t25*t17;
t17=t43*t21;
t21=t17+t35;
t17=t242*t21;
t35=t17+t27;
t17=t1*t35;
t27=t17+t5;
t5=t25*t71;
t17=t43*t73;
t35=t17+t5;
int_v_list130[8]=t35;
t5=int_v_oo2zeta12*t35;
t17=t5+t27;
t5=t25*t80;
t27=t43*t75;
t71=t27+t5;
t5=t4*t71;
t27=t1*t122;
t73=t27+t5;
t5=t242*t112;
t75=t5+t73;
t5=t4*t75;
t73=t5+t17;
t5=t4*t112;
t17=t1*t21;
t75=t17+t5;
t5=t242*t35;
t80=t5+t75;
int_v_list230[18]=t80;
t5=t242*t80;
t75=t5+t73;
int_v_list330[28]=t75;
t5=t25*t109;
t73=t36+t5;
t5=t43*t106;
t36=t5+t73;
t5=t14*t36;
t73=t25*t106;
t80=t12+t73;
t12=t43*t40;
t40=t12+t80;
int_v_list130[7]=t40;
t12=int_v_oo2zeta12*t40;
t73=t12+t5;
t5=t25*t113;
t12=t82+t5;
t5=t43*t109;
t80=t5+t12;
t5=t4*t80;
t12=t242*t36;
t82=t12+t5;
t5=t4*t82;
t12=t5+t73;
t5=t4*t36;
t73=t242*t40;
t82=t73+t5;
int_v_list230[17]=t82;
t5=t242*t82;
t73=t5+t12;
int_v_list330[27]=t73;
t5=t25*t63;
t12=t43*t57;
t82=t12+t5;
t5=t4*t82;
t12=t25*t7;
t7=t43*t10;
t10=t7+t12;
t7=t1*t10;
t10=t7+t5;
t5=t25*t57;
t12=t43*t60;
t57=t12+t5;
t5=t242*t57;
t12=t5+t10;
t5=t9*t12;
t10=t25*t133;
t12=t43*t136;
t106=t12+t10;
t10=t14*t106;
t12=t10+t5;
t5=t25*t136;
t10=t43*t141;
t109=t10+t5;
int_v_list130[6]=t109;
t5=int_v_oo2zeta12*t109;
t10=t5+t12;
t5=t9*t82;
t12=t25*t148;
t113=t43*t133;
t125=t113+t12;
t12=t4*t125;
t113=t12+t5;
t5=t242*t106;
t12=t5+t113;
t5=t4*t12;
t12=t5+t10;
t5=t9*t57;
t10=t4*t106;
t113=t10+t5;
t5=t242*t109;
t10=t5+t113;
int_v_list230[16]=t10;
t5=t242*t10;
t10=t5+t12;
int_v_list330[26]=t10;
t5=t25*t98;
t12=t89+t5;
t5=t43*t92;
t89=t5+t12;
t5=t4*t89;
t12=t25*t92;
t98=t15+t12;
t12=t43*t95;
t15=t12+t98;
t12=t242*t15;
t95=t12+t5;
t5=t1*t95;
t12=t44*t89;
t95=t51*t15;
t98=t95+t12;
t12=t14*t98;
t95=t12+t5;
t5=t25*t167;
t12=t1*t60;
t60=t12+t5;
t5=t43*t159;
t12=t5+t60;
int_v_list130[5]=t12;
t5=int_v_oo2zeta12*t12;
t60=t5+t95;
t5=t1*t89;
t95=t25*t172;
t113=t1*t63;
t63=t113+t95;
t95=t43*t169;
t113=t95+t63;
t63=t4*t113;
t95=t63+t5;
t5=t242*t98;
t63=t5+t95;
t5=t4*t63;
t63=t5+t60;
t5=t1*t15;
t60=t4*t98;
t95=t60+t5;
t5=t242*t12;
t60=t5+t95;
int_v_list230[15]=t60;
t5=t242*t60;
t60=t5+t63;
int_v_list330[25]=t60;
t5=t25*t182;
t63=t9*t92;
t92=t63+t5;
t5=t43*t135;
t63=t5+t92;
t5=t14*t63;
t92=t25*t135;
t95=t97+t92;
t92=t43*t38;
t38=t92+t95;
int_v_list130[4]=t38;
t92=int_v_oo2zeta12*t38;
t95=t92+t5;
t5=t25*t190;
t92=t108+t5;
t5=t43*t182;
t97=t5+t92;
t5=t4*t97;
t92=t242*t63;
t108=t92+t5;
t5=t4*t108;
t92=t5+t95;
t5=t4*t63;
t95=t242*t38;
t108=t95+t5;
int_v_list230[14]=t108;
t5=t242*t108;
t95=t5+t92;
int_v_list330[24]=t95;
t5=t25*t53;
t53=t43*t55;
t55=t53+t5;
t5=t9*t55;
t53=t25*t126;
t92=t43*t119;
t108=t92+t53;
t53=t4*t108;
t92=t53+t5;
t5=t25*t119;
t53=t43*t121;
t119=t53+t5;
t5=t242*t119;
t53=t5+t92;
t5=t24*t53;
t53=t25*t196;
t92=t43*t198;
t121=t92+t53;
t53=t14*t121;
t92=t53+t5;
t5=t25*t198;
t53=t43*t199;
t126=t53+t5;
int_v_list130[3]=t126;
t5=int_v_oo2zeta12*t126;
t53=t5+t92;
t5=t24*t108;
t92=t25*t203;
t127=t43*t196;
t131=t127+t92;
t92=t4*t131;
t127=t92+t5;
t5=t242*t121;
t92=t5+t127;
t5=t4*t92;
t92=t5+t53;
t5=t24*t119;
t53=t4*t121;
t127=t53+t5;
t5=t242*t126;
t53=t5+t127;
int_v_list230[13]=t53;
t5=t242*t53;
t53=t5+t92;
int_v_list330[23]=t53;
t5=t25*t88;
t92=t2+t5;
t2=t43*t90;
t5=t2+t92;
t2=t1*t5;
t92=t25*t161;
t127=t56+t92;
t56=t43*t154;
t92=t56+t127;
t56=t4*t92;
t127=t56+t2;
t2=t25*t154;
t56=t59+t2;
t2=t43*t156;
t59=t2+t56;
t2=t242*t59;
t56=t2+t127;
t2=t9*t56;
t56=t25*t210;
t127=t124+t56;
t56=t43*t212;
t124=t56+t127;
t56=t14*t124;
t127=t56+t2;
t2=t25*t212;
t56=t130+t2;
t2=t43*t215;
t130=t2+t56;
int_v_list130[2]=t130;
t2=int_v_oo2zeta12*t130;
t56=t2+t127;
t2=t9*t92;
t127=t25*t219;
t132=t142+t127;
t127=t43*t210;
t133=t127+t132;
t127=t4*t133;
t132=t127+t2;
t127=t242*t124;
t134=t127+t132;
t127=t4*t134;
t132=t127+t56;
t56=t9*t59;
t127=t4*t124;
t134=t127+t56;
t127=t242*t130;
t135=t127+t134;
int_v_list230[12]=t135;
t127=t242*t135;
t134=t127+t132;
int_v_list330[22]=t134;
t127=t9*t88;
t88=t25*t177;
t132=t88+t127;
t88=t43*t171;
t127=t88+t132;
t88=t4*t127;
t132=t9*t90;
t90=t25*t171;
t135=t90+t132;
t90=t43*t173;
t132=t90+t135;
t90=t242*t132;
t135=t90+t88;
t88=t1*t135;
t90=t44*t127;
t44=t51*t132;
t51=t44+t90;
t44=t14*t51;
t90=t44+t88;
t44=t25*t227;
t88=t3+t44;
t3=t43*t230;
t44=t3+t88;
int_v_list130[1]=t44;
t3=int_v_oo2zeta12*t44;
t88=t3+t90;
t3=t1*t127;
t90=t25*t233;
t135=t102+t90;
t90=t43*t225;
t102=t90+t135;
t90=t4*t102;
t135=t90+t3;
t3=t242*t51;
t90=t3+t135;
t3=t4*t90;
t90=t3+t88;
t3=t1*t132;
t88=t4*t51;
t135=t88+t3;
t3=t242*t44;
t88=t3+t135;
int_v_list230[11]=t88;
t3=t242*t88;
t88=t3+t90;
int_v_list330[21]=t88;
t3=t24*t171;
t90=t25*t238;
t135=t90+t3;
t3=t43*t240;
t90=t3+t135;
t3=t14*t90;
t14=t24*t173;
t135=t25*t240;
t136=t135+t14;
t14=t43*t216;
t135=t14+t136;
int_v_list130[0]=t135;
t14=int_v_oo2zeta12*t135;
t136=t14+t3;
t3=t24*t177;
t14=t25*t32;
t32=t14+t3;
t3=t43*t238;
t14=t3+t32;
t3=t4*t14;
t32=t242*t90;
t138=t32+t3;
t3=t4*t138;
t32=t3+t136;
t3=t4*t90;
t136=t242*t135;
t138=t136+t3;
int_v_list230[10]=t138;
t3=t242*t138;
t136=t3+t32;
int_v_list330[20]=t136;
t3=t25*t34;
t32=t11+t3;
t3=t43*t115;
t11=t3+t32;
t3=t4*t11;
t32=t25*t115;
t34=t33+t32;
t32=t43*t37;
t33=t32+t34;
int_v_list230[9]=t33;
t32=t242*t33;
t34=t32+t3;
int_v_list330[19]=t34;
t3=t76+t69;
t32=t25*t71;
t69=t32+t3;
t3=t43*t112;
t32=t3+t69;
t3=t4*t32;
t69=t25*t122;
t71=t72+t69;
t69=t43*t21;
t21=t69+t71;
t69=t1*t21;
t21=t69+t3;
t3=t83+t77;
t71=t25*t112;
t72=t71+t3;
t3=t43*t35;
t71=t3+t72;
int_v_list230[8]=t71;
t3=t242*t71;
t72=t3+t21;
int_v_list330[18]=t72;
t3=t104+t27;
t21=t110+t3;
t3=t25*t80;
t27=t3+t21;
t3=t43*t36;
t21=t3+t27;
t3=t4*t21;
t27=t105+t17;
t17=t116+t27;
t27=t25*t36;
t76=t27+t17;
t17=t43*t40;
t27=t17+t76;
int_v_list230[7]=t27;
t17=t242*t27;
t76=t17+t3;
int_v_list330[17]=t76;
t3=t58+t52;
t17=t25*t82;
t52=t17+t3;
t3=t43*t57;
t17=t3+t52;
t3=t9*t17;
t52=t143+t137;
t58=t25*t125;
t77=t58+t52;
t52=t43*t106;
t58=t52+t77;
t52=t4*t58;
t77=t52+t3;
t3=t151+t144;
t52=t25*t106;
t80=t52+t3;
t3=t43*t109;
t52=t3+t80;
int_v_list230[6]=t52;
t3=t242*t52;
t80=t3+t77;
int_v_list330[16]=t80;
t3=t87+t7;
t7=t93+t3;
t3=t25*t89;
t77=t3+t7;
t3=t43*t15;
t7=t3+t77;
t3=t1*t7;
t77=t1*t82;
t82=t164+t77;
t77=t22+t82;
t22=t25*t113;
t82=t22+t77;
t22=t43*t98;
t77=t22+t82;
t22=t4*t77;
t82=t22+t3;
t3=t1*t57;
t22=t166+t3;
t3=t48+t22;
t22=t25*t98;
t48=t22+t3;
t3=t43*t12;
t22=t3+t48;
int_v_list230[5]=t22;
t3=t242*t22;
t48=t3+t82;
int_v_list330[15]=t48;
t3=t9*t89;
t57=t183+t3;
t3=t188+t57;
t57=t25*t97;
t82=t57+t3;
t3=t43*t63;
t57=t3+t82;
t3=t4*t57;
t82=t9*t15;
t15=t186+t82;
t82=t193+t15;
t15=t25*t63;
t83=t15+t82;
t15=t43*t38;
t82=t15+t83;
int_v_list230[4]=t82;
t15=t242*t82;
t83=t15+t3;
int_v_list330[14]=t83;
t3=t25*t108;
t15=t120+t3;
t3=t43*t119;
t87=t3+t15;
t3=t24*t87;
t15=t25*t131;
t89=t201+t15;
t15=t43*t121;
t93=t15+t89;
t15=t4*t93;
t89=t15+t3;
t3=t25*t121;
t15=t206+t3;
t3=t43*t126;
t97=t3+t15;
int_v_list230[3]=t97;
t3=t242*t97;
t15=t3+t89;
int_v_list330[13]=t15;
t3=t1*t55;
t55=t146+t3;
t3=t150+t55;
t55=t25*t92;
t89=t55+t3;
t3=t43*t59;
t55=t3+t89;
t3=t9*t55;
t55=t1*t108;
t59=t202+t55;
t55=t207+t59;
t59=t25*t133;
t89=t59+t55;
t55=t43*t124;
t59=t55+t89;
t55=t4*t59;
t89=t55+t3;
t55=t1*t119;
t92=t13+t55;
t13=t213+t92;
t55=t25*t124;
t92=t55+t13;
t13=t43*t130;
t55=t13+t92;
int_v_list230[2]=t55;
t13=t242*t55;
t92=t13+t89;
int_v_list330[12]=t92;
t13=t9*t5;
t5=t16+t13;
t13=t20+t5;
t5=t25*t127;
t16=t5+t13;
t5=t43*t132;
t13=t5+t16;
t5=t1*t13;
t16=t39+t2;
t2=t218+t16;
t16=t25*t102;
t20=t16+t2;
t2=t43*t51;
t16=t2+t20;
t2=t4*t16;
t20=t2+t5;
t2=t47+t56;
t5=t222+t2;
t2=t25*t51;
t39=t2+t5;
t2=t43*t44;
t5=t2+t39;
int_v_list230[1]=t5;
t2=t242*t5;
t39=t2+t20;
int_v_list330[11]=t39;
t2=t24*t127;
t20=t157+t2;
t2=t220+t20;
t20=t25*t14;
t14=t20+t2;
t2=t43*t90;
t20=t2+t14;
t2=t4*t20;
t4=t24*t132;
t14=t30+t4;
t4=t232+t14;
t14=t25*t90;
t30=t14+t4;
t4=t43*t135;
t14=t4+t30;
int_v_list230[0]=t14;
t4=t242*t14;
t30=t4+t2;
int_v_list330[10]=t30;
t2=t29*t115;
t4=t8*t37;
t37=t4+t2;
t2=t25*t11;
t4=t2+t37;
t2=t43*t33;
t11=t2+t4;
int_v_list330[9]=t11;
t2=t29*t112;
t4=t8*t35;
t33=t4+t2;
t2=t25*t32;
t4=t2+t33;
t2=t43*t71;
t32=t2+t4;
int_v_list330[8]=t32;
t2=t29*t36;
t4=t69+t2;
t2=t8*t40;
t33=t2+t4;
t2=t25*t21;
t4=t2+t33;
t2=t43*t27;
t21=t2+t4;
int_v_list330[7]=t21;
t2=t29*t106;
t4=t8*t109;
t27=t4+t2;
t2=t25*t58;
t4=t2+t27;
t2=t43*t52;
t27=t2+t4;
int_v_list330[6]=t27;
t2=t29*t98;
t4=t1*t17;
t17=t4+t2;
t2=t8*t12;
t4=t2+t17;
t2=t25*t77;
t12=t2+t4;
t2=t43*t22;
t4=t2+t12;
int_v_list330[5]=t4;
t2=t9*t7;
t7=t29*t63;
t9=t7+t2;
t2=t8*t38;
t7=t2+t9;
t2=t25*t57;
t9=t2+t7;
t2=t43*t82;
t7=t2+t9;
int_v_list330[4]=t7;
t2=t29*t121;
t9=t8*t126;
t12=t9+t2;
t2=t25*t93;
t9=t2+t12;
t2=t43*t97;
t12=t2+t9;
int_v_list330[3]=t12;
t2=t29*t124;
t9=t1*t87;
t1=t9+t2;
t2=t8*t130;
t9=t2+t1;
t1=t25*t59;
t2=t1+t9;
t1=t43*t55;
t9=t1+t2;
int_v_list330[2]=t9;
t1=t29*t51;
t2=t3+t1;
t1=t8*t44;
t3=t1+t2;
t1=t25*t16;
t2=t1+t3;
t1=t43*t5;
t3=t1+t2;
int_v_list330[1]=t3;
t1=t24*t13;
t2=t29*t90;
t5=t2+t1;
t1=t8*t135;
t2=t1+t5;
t1=t25*t20;
t5=t1+t2;
t1=t43*t14;
t2=t1+t5;
int_v_list330[0]=t2;
return 1;}
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i1333AB.cc����������������������������������������������������0000644�0013352�0000144�00000076753�07713556646�020356� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i1333eAB(){
/* the cost is 1609 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
double t125;
double t126;
double t127;
double t128;
double t129;
double t130;
double t131;
double t132;
double t133;
double t134;
double t135;
double t136;
double t137;
double t138;
double t139;
double t140;
double t141;
double t142;
double t143;
double t144;
double t145;
double t146;
double t147;
double t148;
double t149;
double t150;
double t151;
double t152;
double t153;
double t154;
double t155;
double t156;
double t157;
double t158;
double t159;
double t160;
double t161;
double t162;
double t163;
double t164;
double t165;
double t166;
double t167;
double t168;
double t169;
double t170;
double t171;
double t172;
double t173;
double t174;
double t175;
double t176;
double t177;
double t178;
double t179;
double t180;
double t181;
double t182;
double t183;
double t184;
double t185;
double t186;
double t187;
double t188;
double t189;
double t190;
double t191;
double t192;
double t193;
double t194;
double t195;
double t196;
double t197;
double t198;
double t199;
double t200;
double t201;
double t202;
double t203;
double t204;
double t205;
double t206;
double t207;
double t208;
double t209;
double t210;
double t211;
double t212;
double t213;
double t214;
double t215;
double t216;
double t217;
double t218;
double t219;
double t220;
double t221;
double t222;
double t223;
double t224;
t1=0.5*int_v_ooze;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=int_v_W0-int_v_p340;
double*restrictxx int_v_list004=int_v_list00[4];
t4=t3*int_v_list004[0];
t5=int_v_p340-int_v_r30;
t6=t5*int_v_list003[0];
t7=t6+t4;
t4=int_v_W0-int_v_p120;
t6=t4*t7;
t8=t6+t2;
t6=2*int_v_ooze;
t9=t6*0.5;
t10=t9*t8;
t11=int_v_zeta12*int_v_ooze;
t12=int_v_oo2zeta34*t11;
t11=(-1)*t12;
t12=t11*int_v_list003[0];
double*restrictxx int_v_list002=int_v_list00[2];
t13=int_v_oo2zeta34*int_v_list002[0];
t14=t13+t12;
t12=t3*t7;
t13=t12+t14;
t12=t3*int_v_list003[0];
t15=t5*int_v_list002[0];
t16=t15+t12;
t12=t5*t16;
t15=t12+t13;
t12=int_v_zeta34*int_v_ooze;
t13=int_v_oo2zeta12*t12;
t12=(-1)*t13;
t13=t12*t15;
t17=t13+t10;
t10=t11*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t18=int_v_oo2zeta34*int_v_list001[0];
t19=t18+t10;
t10=t3*t16;
t18=t10+t19;
t10=t3*int_v_list002[0];
t20=t5*int_v_list001[0];
t21=t20+t10;
t10=t5*t21;
t20=t10+t18;
t10=int_v_oo2zeta12*t20;
t18=t10+t17;
t17=t9*t7;
t22=t11*int_v_list004[0];
t23=int_v_oo2zeta34*int_v_list003[0];
t24=t23+t22;
double*restrictxx int_v_list005=int_v_list00[5];
t22=t3*int_v_list005[0];
t23=t5*int_v_list004[0];
t25=t23+t22;
t22=t3*t25;
t23=t22+t24;
t22=t5*t7;
t26=t22+t23;
t22=t4*t26;
t23=t22+t17;
t17=t4*t23;
t22=t17+t18;
t17=int_v_ooze*3;
t18=0.5*t17;
t17=t18*t22;
t27=t18*t15;
t28=int_v_zeta12*t6;
t29=int_v_oo2zeta34*t28;
t28=t29*(-1);
t29=t28*t7;
t30=int_v_oo2zeta34*2;
t31=t30*t16;
t32=t31+t29;
t29=t3*t26;
t31=t29+t32;
t29=t5*t15;
t32=t29+t31;
t29=t4*t32;
t31=t29+t27;
t27=int_v_zeta34*t6;
t6=int_v_oo2zeta12*t27;
t27=(-1)*t6;
t6=t27*t31;
t29=t6+t17;
t6=t18*t20;
t17=t28*t16;
t33=t30*t21;
t34=t33+t17;
t17=t3*t15;
t33=t17+t34;
t17=t5*t20;
t34=t17+t33;
t17=t4*t34;
t33=t17+t6;
double***restrictxx int_v_list1=int_v_list(1);
double**restrictxx int_v_list13=int_v_list1[3];
double*restrictxx int_v_list130=int_v_list13[0];
int_v_list130[29]=t33;
t6=int_v_oo2zeta12*2;
t17=t6*t33;
t35=t17+t29;
t17=t18*t23;
t29=t12*t32;
t36=t29+t17;
t17=int_v_oo2zeta12*t34;
t37=t17+t36;
t36=t18*t26;
t38=t28*t25;
t39=t30*t7;
t40=t39+t38;
t38=t11*int_v_list005[0];
t39=int_v_oo2zeta34*int_v_list004[0];
t41=t39+t38;
double*restrictxx int_v_list006=int_v_list00[6];
t38=t3*int_v_list006[0];
t39=t5*int_v_list005[0];
t42=t39+t38;
t38=t3*t42;
t39=t38+t41;
t38=t5*t25;
t43=t38+t39;
t38=t3*t43;
t39=t38+t40;
t38=t5*t26;
t40=t38+t39;
t38=t4*t40;
t39=t38+t36;
t36=t4*t39;
t38=t36+t37;
t36=t4*t38;
t37=t36+t35;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list33=int_v_list3[3];
double*restrictxx int_v_list330=int_v_list33[0];
int_v_list330[99]=t37;
t35=int_v_W2-int_v_p342;
t36=t35*int_v_list004[0];
t44=int_v_p342-int_v_r32;
t45=t44*int_v_list003[0];
t46=t45+t36;
t36=t4*t46;
t45=t1*t36;
t47=t35*t7;
t48=t44*t16;
t49=t48+t47;
t47=t12*t49;
t48=t47+t45;
t50=t35*t16;
t51=t44*t21;
t52=t51+t50;
t50=int_v_oo2zeta12*t52;
t51=t50+t48;
t48=t1*t46;
t53=t35*t25;
t54=t44*t7;
t55=t54+t53;
t53=t4*t55;
t54=t53+t48;
t53=t4*t54;
t56=t53+t51;
t51=t9*t56;
t53=t9*t49;
t57=t35*t26;
t58=t44*t15;
t59=t58+t57;
t57=t4*t59;
t58=t57+t53;
t57=t27*t58;
t60=t57+t51;
t57=t9*t52;
t61=t35*t15;
t62=t44*t20;
t63=t62+t61;
t61=t4*t63;
t62=t61+t57;
int_v_list130[28]=t62;
t61=t6*t62;
t64=t61+t60;
t60=t9*t54;
t61=t12*t59;
t65=t61+t60;
t66=int_v_oo2zeta12*t63;
t67=t66+t65;
t65=t9*t55;
t68=t35*t43;
t69=t44*t26;
t70=t69+t68;
t68=t4*t70;
t69=t68+t65;
t68=t4*t69;
t71=t68+t67;
t67=t4*t71;
t68=t67+t64;
int_v_list330[98]=t68;
t64=int_v_W1-int_v_p341;
t67=t64*int_v_list004[0];
t72=int_v_p341-int_v_r31;
t73=t72*int_v_list003[0];
t74=t73+t67;
t67=t4*t74;
t73=t1*t67;
t75=t64*t7;
t76=t72*t16;
t77=t76+t75;
t75=t12*t77;
t76=t75+t73;
t78=t64*t16;
t79=t72*t21;
t80=t79+t78;
t78=int_v_oo2zeta12*t80;
t79=t78+t76;
t76=t1*t74;
t81=t64*t25;
t82=t72*t7;
t83=t82+t81;
t81=t4*t83;
t82=t81+t76;
t81=t4*t82;
t84=t81+t79;
t79=t9*t84;
t81=t9*t77;
t85=t64*t26;
t86=t72*t15;
t87=t86+t85;
t85=t4*t87;
t86=t85+t81;
t85=t27*t86;
t88=t85+t79;
t85=t9*t80;
t89=t64*t15;
t90=t72*t20;
t91=t90+t89;
t89=t4*t91;
t90=t89+t85;
int_v_list130[27]=t90;
t89=t6*t90;
t92=t89+t88;
t88=t9*t82;
t89=t12*t87;
t93=t89+t88;
t94=int_v_oo2zeta12*t91;
t95=t94+t93;
t93=t9*t83;
t96=t64*t43;
t43=t72*t26;
t97=t43+t96;
t43=t4*t97;
t96=t43+t93;
t43=t4*t96;
t98=t43+t95;
t43=t4*t98;
t95=t43+t92;
int_v_list330[97]=t95;
t43=t35*t46;
t92=t14+t43;
t43=t35*int_v_list003[0];
t99=t44*int_v_list002[0];
t100=t99+t43;
t43=t44*t100;
t99=t43+t92;
t43=t12*t99;
t92=t35*t100;
t101=t19+t92;
t92=t35*int_v_list002[0];
t102=t44*int_v_list001[0];
t103=t102+t92;
t92=t44*t103;
t102=t92+t101;
t92=int_v_oo2zeta12*t102;
t101=t92+t43;
t104=t35*int_v_list005[0];
t105=t44*int_v_list004[0];
t106=t105+t104;
t104=t35*t106;
t105=t24+t104;
t104=t44*t46;
t107=t104+t105;
t104=t4*t107;
t105=t4*t104;
t108=t105+t101;
t105=t1*t108;
t109=t1*t99;
t110=t11*t7;
t111=int_v_oo2zeta34*t16;
t112=t111+t110;
t110=t35*t55;
t111=t110+t112;
t110=t44*t49;
t113=t110+t111;
t110=t4*t113;
t111=t110+t109;
t110=t27*t111;
t114=t110+t105;
t110=t1*t102;
t115=t11*t16;
t116=int_v_oo2zeta34*t21;
t117=t116+t115;
t115=t35*t49;
t116=t115+t117;
t115=t44*t52;
t118=t115+t116;
t115=t4*t118;
t116=t115+t110;
int_v_list130[26]=t116;
t115=t6*t116;
t119=t115+t114;
t114=t1*t104;
t115=t12*t113;
t120=t115+t114;
t121=int_v_oo2zeta12*t118;
t122=t121+t120;
t120=t1*t107;
t123=t11*t25;
t124=int_v_oo2zeta34*t7;
t125=t124+t123;
t123=t35*t42;
t124=t44*t25;
t126=t124+t123;
t123=t35*t126;
t124=t123+t125;
t123=t44*t55;
t126=t123+t124;
t123=t4*t126;
t124=t123+t120;
t123=t4*t124;
t127=t123+t122;
t122=t4*t127;
t123=t122+t119;
int_v_list330[96]=t123;
t119=t35*t74;
t122=t64*int_v_list003[0];
t128=t72*int_v_list002[0];
t129=t128+t122;
t122=t44*t129;
t128=t122+t119;
t119=t12*t128;
t122=t35*t129;
t130=t64*int_v_list002[0];
t131=t72*int_v_list001[0];
t132=t131+t130;
t130=t44*t132;
t131=t130+t122;
t122=int_v_oo2zeta12*t131;
t130=t122+t119;
t133=t64*int_v_list005[0];
t134=t72*int_v_list004[0];
t135=t134+t133;
t133=t35*t135;
t134=t44*t74;
t136=t134+t133;
t133=t4*t136;
t134=t4*t133;
t137=t134+t130;
t130=t1*t137;
t134=t1*t128;
t138=t35*t83;
t139=t44*t77;
t140=t139+t138;
t138=t4*t140;
t139=t138+t134;
t134=t27*t139;
t138=t134+t130;
t130=t1*t131;
t134=t35*t77;
t141=t44*t80;
t142=t141+t134;
t134=t4*t142;
t141=t134+t130;
int_v_list130[25]=t141;
t130=t6*t141;
t134=t130+t138;
t130=t1*t133;
t138=t12*t140;
t143=t138+t130;
t130=int_v_oo2zeta12*t142;
t144=t130+t143;
t143=t1*t136;
t145=t64*t42;
t42=t72*t25;
t25=t42+t145;
t42=t35*t25;
t145=t44*t83;
t146=t145+t42;
t42=t4*t146;
t145=t42+t143;
t42=t4*t145;
t143=t42+t144;
t42=t4*t143;
t144=t42+t134;
int_v_list330[95]=t144;
t42=t64*t74;
t134=t14+t42;
t14=t72*t129;
t42=t14+t134;
t14=t12*t42;
t134=t64*t129;
t147=t19+t134;
t19=t72*t132;
t134=t19+t147;
t19=int_v_oo2zeta12*t134;
t147=t19+t14;
t148=t64*t135;
t149=t24+t148;
t24=t72*t74;
t148=t24+t149;
t24=t4*t148;
t149=t4*t24;
t150=t149+t147;
t149=t1*t150;
t151=t1*t42;
t152=t64*t83;
t153=t112+t152;
t112=t72*t77;
t152=t112+t153;
t112=t4*t152;
t153=t112+t151;
t112=t27*t153;
t154=t112+t149;
t112=t1*t134;
t155=t64*t77;
t156=t117+t155;
t117=t72*t80;
t155=t117+t156;
t117=t4*t155;
t156=t117+t112;
int_v_list130[24]=t156;
t117=t6*t156;
t157=t117+t154;
t117=t1*t24;
t154=t12*t152;
t158=t154+t117;
t159=int_v_oo2zeta12*t155;
t160=t159+t158;
t158=t1*t148;
t161=t64*t25;
t25=t125+t161;
t125=t72*t83;
t161=t125+t25;
t25=t4*t161;
t125=t25+t158;
t25=t4*t125;
t162=t25+t160;
t25=t4*t162;
t160=t25+t157;
int_v_list330[94]=t160;
t25=t28*t46;
t157=t30*t100;
t163=t157+t25;
t25=t35*t107;
t157=t25+t163;
t25=t44*t99;
t163=t25+t157;
t25=t4*t163;
t157=t27*t25;
t164=t28*t100;
t165=t30*t103;
t166=t165+t164;
t164=t35*t99;
t165=t164+t166;
t164=t44*t102;
t166=t164+t165;
t164=t4*t166;
int_v_list130[23]=t164;
t165=t6*t164;
t167=t165+t157;
t157=t12*t163;
t165=int_v_oo2zeta12*t166;
t168=t165+t157;
t169=t28*t106;
t170=t30*t46;
t171=t170+t169;
t169=t35*int_v_list006[0];
t170=t44*int_v_list005[0];
t172=t170+t169;
t169=t35*t172;
t170=t41+t169;
t169=t44*t106;
t106=t169+t170;
t169=t35*t106;
t106=t169+t171;
t169=t44*t107;
t170=t169+t106;
t106=t4*t170;
t169=t4*t106;
t171=t169+t168;
t169=t4*t171;
t172=t169+t167;
int_v_list330[93]=t172;
t167=t11*t74;
t169=int_v_oo2zeta34*t129;
t173=t169+t167;
t167=t35*t136;
t169=t167+t173;
t167=t44*t128;
t173=t167+t169;
t167=t4*t173;
t169=t27*t167;
t174=t11*t129;
t175=int_v_oo2zeta34*t132;
t176=t175+t174;
t174=t35*t128;
t175=t174+t176;
t174=t44*t131;
t176=t174+t175;
t174=t4*t176;
int_v_list130[22]=t174;
t175=t6*t174;
t177=t175+t169;
t169=t12*t173;
t175=int_v_oo2zeta12*t176;
t178=t175+t169;
t179=t11*t135;
t180=int_v_oo2zeta34*t74;
t181=t180+t179;
t179=t64*int_v_list006[0];
t180=t72*int_v_list005[0];
t182=t180+t179;
t179=t35*t182;
t180=t44*t135;
t183=t180+t179;
t179=t35*t183;
t180=t179+t181;
t179=t44*t136;
t181=t179+t180;
t179=t4*t181;
t180=t4*t179;
t183=t180+t178;
t178=t4*t183;
t180=t178+t177;
int_v_list330[92]=t180;
t177=t35*t148;
t178=t44*t42;
t184=t178+t177;
t177=t4*t184;
t178=t27*t177;
t185=t35*t42;
t186=t44*t134;
t187=t186+t185;
t185=t4*t187;
int_v_list130[21]=t185;
t186=t6*t185;
t188=t186+t178;
t178=t12*t184;
t186=int_v_oo2zeta12*t187;
t189=t186+t178;
t190=t64*t182;
t182=t41+t190;
t41=t72*t135;
t190=t41+t182;
t41=t35*t190;
t182=t44*t148;
t191=t182+t41;
t41=t4*t191;
t182=t4*t41;
t192=t182+t189;
t182=t4*t192;
t189=t182+t188;
int_v_list330[91]=t189;
t182=t28*t74;
t188=t30*t129;
t193=t188+t182;
t182=t64*t148;
t188=t182+t193;
t182=t72*t42;
t193=t182+t188;
t182=t4*t193;
t188=t27*t182;
t194=t28*t129;
t195=t30*t132;
t196=t195+t194;
t194=t64*t42;
t195=t194+t196;
t194=t72*t134;
t196=t194+t195;
t194=t4*t196;
int_v_list130[20]=t194;
t195=t6*t194;
t197=t195+t188;
t188=t12*t193;
t195=int_v_oo2zeta12*t196;
t198=t195+t188;
t199=t28*t135;
t135=t30*t74;
t200=t135+t199;
t135=t64*t190;
t190=t135+t200;
t135=t72*t148;
t199=t135+t190;
t135=t4*t199;
t190=t4*t135;
t200=t190+t198;
t190=t4*t200;
t201=t190+t197;
int_v_list330[90]=t201;
t190=int_v_W2-int_v_p122;
t197=t190*t38;
int_v_list330[89]=t197;
t202=t1*t22;
t22=t190*t71;
t203=t22+t202;
int_v_list330[88]=t203;
t22=t190*t98;
int_v_list330[87]=t22;
t204=t190*t127;
t205=t51+t204;
int_v_list330[86]=t205;
t51=t1*t84;
t84=t190*t143;
t204=t84+t51;
int_v_list330[85]=t204;
t51=t190*t162;
int_v_list330[84]=t51;
t84=t18*t108;
t108=t190*t171;
t206=t108+t84;
int_v_list330[83]=t206;
t84=t9*t137;
t108=t190*t183;
t137=t108+t84;
int_v_list330[82]=t137;
t108=t190*t192;
t207=t149+t108;
int_v_list330[81]=t207;
t108=t190*t200;
int_v_list330[80]=t108;
t149=int_v_W1-int_v_p121;
t208=t38*t149;
int_v_list330[79]=t208;
t38=t149*t71;
int_v_list330[78]=t38;
t71=t149*t98;
t98=t202+t71;
int_v_list330[77]=t98;
t71=t149*t127;
int_v_list330[76]=t71;
t127=t149*t143;
t143=t1*t56;
t56=t143+t127;
int_v_list330[75]=t56;
t127=t149*t162;
t143=t79+t127;
int_v_list330[74]=t143;
t79=t149*t171;
int_v_list330[73]=t79;
t127=t149*t183;
t162=t105+t127;
int_v_list330[72]=t162;
t105=t149*t192;
t127=t84+t105;
int_v_list330[71]=t127;
t84=t18*t150;
t105=t149*t200;
t150=t105+t84;
int_v_list330[70]=t150;
t84=t12*t31;
t105=int_v_oo2zeta12*t33;
t33=t105+t84;
t84=t190*t39;
t105=t190*t84;
t84=t105+t33;
int_v_list330[69]=t84;
t105=t190*t23;
t171=t1*t105;
t105=t12*t58;
t183=t105+t171;
t171=int_v_oo2zeta12*t62;
t62=t171+t183;
t183=t1*t23;
t192=t190*t69;
t200=t192+t183;
t192=t190*t200;
t200=t192+t62;
int_v_list330[68]=t200;
t62=t12*t86;
t192=int_v_oo2zeta12*t90;
t90=t192+t62;
t202=t190*t96;
t209=t190*t202;
t202=t209+t90;
int_v_list330[67]=t202;
t90=t1*t8;
t8=t190*t54;
t209=t8+t90;
t8=t9*t209;
t209=t12*t111;
t210=t209+t8;
t8=int_v_oo2zeta12*t116;
t116=t8+t210;
t210=t190*t124;
t211=t60+t210;
t60=t190*t211;
t210=t60+t116;
int_v_list330[66]=t210;
t60=t190*t82;
t116=t1*t60;
t60=t12*t139;
t211=t60+t116;
t116=int_v_oo2zeta12*t141;
t141=t116+t211;
t211=t1*t82;
t212=t190*t145;
t213=t212+t211;
t211=t190*t213;
t212=t211+t141;
int_v_list330[65]=t212;
t141=t12*t153;
t211=int_v_oo2zeta12*t156;
t156=t211+t141;
t213=t190*t125;
t214=t190*t213;
t213=t214+t156;
int_v_list330[64]=t213;
t156=t9*t36;
t36=t190*t104;
t214=t36+t156;
t36=t18*t214;
t156=t12*t25;
t214=t156+t36;
t36=int_v_oo2zeta12*t164;
t164=t36+t214;
t214=t18*t104;
t215=t190*t106;
t216=t215+t214;
t214=t190*t216;
t215=t214+t164;
int_v_list330[63]=t215;
t164=t190*t133;
t214=t73+t164;
t73=t9*t214;
t164=t12*t167;
t214=t164+t73;
t73=int_v_oo2zeta12*t174;
t174=t73+t214;
t214=t9*t133;
t216=t190*t179;
t217=t216+t214;
t216=t190*t217;
t217=t216+t174;
int_v_list330[62]=t217;
t174=t190*t24;
t216=t1*t174;
t174=t12*t177;
t218=t174+t216;
t216=int_v_oo2zeta12*t185;
t185=t216+t218;
t218=t190*t41;
t219=t117+t218;
t117=t190*t219;
t218=t117+t185;
int_v_list330[61]=t218;
t117=t12*t182;
t185=int_v_oo2zeta12*t194;
t194=t185+t117;
t219=t190*t135;
t220=t190*t219;
t219=t220+t194;
int_v_list330[60]=t219;
t194=t149*t39;
t39=t190*t194;
int_v_list330[59]=t39;
t220=t149*t23;
t23=t1*t220;
t220=t149*t69;
t69=t190*t220;
t221=t69+t23;
int_v_list330[58]=t221;
t69=t149*t96;
t96=t183+t69;
t69=t190*t96;
int_v_list330[57]=t69;
t183=t149*t54;
t222=t9*t183;
t223=t149*t124;
t124=t190*t223;
t224=t124+t222;
int_v_list330[56]=t224;
t124=t149*t82;
t82=t90+t124;
t90=t1*t82;
t124=t149*t145;
t145=t1*t54;
t54=t145+t124;
t124=t190*t54;
t145=t124+t90;
int_v_list330[55]=t145;
t90=t149*t125;
t124=t88+t90;
t88=t190*t124;
int_v_list330[54]=t88;
t90=t149*t104;
t104=t18*t90;
t125=t149*t106;
t106=t190*t125;
t222=t106+t104;
int_v_list330[53]=t222;
t104=t149*t133;
t106=t45+t104;
t45=t9*t106;
t104=t149*t179;
t106=t114+t104;
t104=t190*t106;
t114=t104+t45;
int_v_list330[52]=t114;
t104=t9*t67;
t67=t149*t24;
t133=t67+t104;
t67=t1*t133;
t104=t149*t41;
t41=t214+t104;
t104=t190*t41;
t179=t104+t67;
int_v_list330[51]=t179;
t67=t18*t24;
t24=t149*t135;
t104=t24+t67;
t24=t190*t104;
int_v_list330[50]=t24;
t67=t149*t194;
t135=t33+t67;
int_v_list330[49]=t135;
t33=t171+t105;
t67=t149*t220;
t105=t67+t33;
int_v_list330[48]=t105;
t33=t62+t23;
t23=t192+t33;
t33=t149*t96;
t62=t33+t23;
int_v_list330[47]=t62;
t23=t8+t209;
t8=t149*t223;
t33=t8+t23;
int_v_list330[46]=t33;
t8=t1*t183;
t23=t60+t8;
t8=t116+t23;
t23=t149*t54;
t54=t23+t8;
int_v_list330[45]=t54;
t8=t9*t82;
t23=t141+t8;
t8=t211+t23;
t23=t149*t124;
t60=t23+t8;
int_v_list330[44]=t60;
t8=t36+t156;
t23=t149*t125;
t36=t23+t8;
int_v_list330[43]=t36;
t8=t1*t90;
t23=t164+t8;
t8=t73+t23;
t23=t149*t106;
t67=t23+t8;
int_v_list330[42]=t67;
t8=t174+t45;
t23=t216+t8;
t8=t149*t41;
t41=t8+t23;
int_v_list330[41]=t41;
t8=t18*t133;
t23=t117+t8;
t8=t185+t23;
t23=t149*t104;
t45=t23+t8;
int_v_list330[40]=t45;
t8=t190*t32;
t23=t27*t8;
t73=t190*t34;
int_v_list130[19]=t73;
t82=t6*t73;
t73=t82+t23;
t23=t17+t29;
t17=t190*t40;
t29=t190*t17;
t17=t29+t23;
t29=t190*t17;
t17=t29+t73;
int_v_list330[39]=t17;
t29=t190*t59;
t73=t1*t15;
t82=t73+t29;
t29=t27*t82;
t90=t10+t13;
t10=t190*t26;
t13=t190*t10;
t96=t13+t90;
t13=t1*t96;
t96=t13+t29;
t13=t190*t63;
t29=t1*t20;
t104=t29+t13;
int_v_list130[18]=t104;
t13=t6*t104;
t104=t13+t96;
t13=t1*t10;
t10=t61+t13;
t13=t66+t10;
t10=t190*t70;
t96=t1*t26;
t106=t96+t10;
t10=t190*t106;
t106=t10+t13;
t10=t190*t106;
t13=t10+t104;
int_v_list330[38]=t13;
t10=t190*t87;
t104=t27*t10;
t106=t190*t91;
int_v_list130[17]=t106;
t116=t6*t106;
t106=t116+t104;
t104=t94+t89;
t116=t190*t97;
t117=t190*t116;
t116=t117+t104;
t104=t190*t116;
t116=t104+t106;
int_v_list330[37]=t116;
t104=t190*t7;
t106=t1*t104;
t104=t47+t106;
t106=t50+t104;
t104=t190*t55;
t117=t1*t7;
t124=t117+t104;
t104=t190*t124;
t125=t104+t106;
t104=t9*t125;
t106=t190*t113;
t125=t53+t106;
t53=t27*t125;
t106=t53+t104;
t53=t190*t118;
t104=t57+t53;
int_v_list130[16]=t104;
t53=t6*t104;
t57=t53+t106;
t53=t9*t124;
t104=t115+t53;
t53=t121+t104;
t104=t190*t126;
t106=t65+t104;
t65=t190*t106;
t104=t65+t53;
t53=t190*t104;
t65=t53+t57;
int_v_list330[36]=t65;
t53=t78+t75;
t57=t190*t83;
t104=t190*t57;
t106=t104+t53;
t53=t1*t106;
t104=t1*t77;
t106=t190*t140;
t124=t106+t104;
t104=t27*t124;
t106=t104+t53;
t53=t1*t80;
t104=t190*t142;
t133=t104+t53;
int_v_list130[15]=t133;
t53=t6*t133;
t104=t53+t106;
t53=t1*t57;
t57=t138+t53;
t53=t130+t57;
t57=t1*t83;
t106=t190*t146;
t133=t106+t57;
t57=t190*t133;
t106=t57+t53;
t53=t190*t106;
t57=t53+t104;
int_v_list330[35]=t57;
t53=t190*t152;
t104=t27*t53;
t106=t190*t155;
int_v_list130[14]=t106;
t133=t6*t106;
t106=t133+t104;
t104=t159+t154;
t133=t190*t161;
t141=t190*t133;
t133=t141+t104;
t104=t190*t133;
t133=t104+t106;
int_v_list330[34]=t133;
t104=t190*t46;
t106=t2+t104;
t104=t9*t106;
t106=t43+t104;
t43=t92+t106;
t92=t9*t46;
t104=t190*t107;
t106=t104+t92;
t92=t190*t106;
t104=t92+t43;
t43=t18*t104;
t92=t18*t99;
t104=t190*t163;
t141=t104+t92;
t92=t27*t141;
t104=t92+t43;
t43=t18*t102;
t92=t190*t166;
t156=t92+t43;
int_v_list130[13]=t156;
t43=t6*t156;
t92=t43+t104;
t43=t18*t106;
t104=t157+t43;
t43=t165+t104;
t104=t18*t107;
t106=t190*t170;
t156=t106+t104;
t104=t190*t156;
t106=t104+t43;
t43=t190*t106;
t104=t43+t92;
int_v_list330[33]=t104;
t43=t190*t74;
t92=t1*t43;
t43=t119+t92;
t92=t122+t43;
t43=t190*t136;
t106=t76+t43;
t43=t190*t106;
t76=t43+t92;
t43=t9*t76;
t76=t9*t128;
t92=t190*t173;
t156=t92+t76;
t92=t27*t156;
t157=t92+t43;
t43=t9*t131;
t92=t190*t176;
t164=t92+t43;
int_v_list130[12]=t164;
t92=t6*t164;
t164=t92+t157;
t92=t9*t106;
t106=t169+t92;
t92=t175+t106;
t106=t9*t136;
t157=t190*t181;
t165=t157+t106;
t157=t190*t165;
t165=t157+t92;
t92=t190*t165;
t157=t92+t164;
int_v_list330[32]=t157;
t92=t190*t148;
t164=t190*t92;
t165=t147+t164;
t147=t1*t165;
t164=t190*t184;
t165=t151+t164;
t151=t27*t165;
t164=t151+t147;
t147=t190*t187;
t151=t112+t147;
int_v_list130[11]=t151;
t112=t6*t151;
t147=t112+t164;
t112=t1*t92;
t92=t178+t112;
t112=t186+t92;
t92=t190*t191;
t151=t158+t92;
t92=t190*t151;
t151=t92+t112;
t92=t190*t151;
t112=t92+t147;
int_v_list330[31]=t112;
t92=t190*t193;
t147=t27*t92;
t151=t190*t196;
int_v_list130[10]=t151;
t158=t6*t151;
t151=t158+t147;
t147=t190*t199;
t158=t190*t147;
t147=t198+t158;
t158=t190*t147;
t147=t158+t151;
int_v_list330[30]=t147;
t151=t149*t32;
t32=t12*t151;
t158=t149*t34;
int_v_list130[9]=t158;
t164=int_v_oo2zeta12*t158;
t171=t164+t32;
t32=t149*t40;
t40=t190*t32;
t164=t190*t40;
t40=t164+t171;
int_v_list330[29]=t40;
t164=t149*t59;
t59=t12*t164;
t171=t149*t26;
t26=t190*t171;
t174=t1*t26;
t26=t174+t59;
t59=t149*t63;
int_v_list130[8]=t59;
t174=int_v_oo2zeta12*t59;
t183=t174+t26;
t26=t149*t70;
t70=t190*t26;
t174=t1*t171;
t185=t174+t70;
t70=t190*t185;
t185=t70+t183;
int_v_list330[28]=t185;
t70=t149*t87;
t87=t73+t70;
t70=t12*t87;
t73=t149*t91;
t183=t29+t73;
int_v_list130[7]=t183;
t29=int_v_oo2zeta12*t183;
t73=t29+t70;
t29=t149*t97;
t70=t96+t29;
t29=t190*t70;
t96=t190*t29;
t29=t96+t73;
int_v_list330[27]=t29;
t73=t149*t55;
t96=t190*t73;
t97=t149*t7;
t7=t1*t97;
t97=t7+t96;
t96=t9*t97;
t97=t149*t113;
t113=t12*t97;
t192=t113+t96;
t96=t149*t118;
int_v_list130[6]=t96;
t113=int_v_oo2zeta12*t96;
t194=t113+t192;
t113=t9*t73;
t192=t149*t126;
t126=t190*t192;
t198=t126+t113;
t113=t190*t198;
t126=t113+t194;
int_v_list330[26]=t126;
t113=t149*t83;
t83=t117+t113;
t113=t190*t83;
t117=t1*t113;
t113=t149*t140;
t140=t1*t49;
t194=t140+t113;
t113=t12*t194;
t140=t113+t117;
t113=t149*t142;
t117=t1*t52;
t198=t117+t113;
int_v_list130[5]=t198;
t113=int_v_oo2zeta12*t198;
t117=t113+t140;
t113=t1*t83;
t140=t149*t146;
t146=t1*t55;
t55=t146+t140;
t140=t190*t55;
t146=t140+t113;
t113=t190*t146;
t140=t113+t117;
int_v_list330[25]=t140;
t113=t149*t152;
t117=t81+t113;
t81=t12*t117;
t113=t149*t155;
t146=t85+t113;
int_v_list130[4]=t146;
t85=int_v_oo2zeta12*t146;
t113=t85+t81;
t81=t149*t161;
t85=t93+t81;
t81=t190*t85;
t93=t190*t81;
t81=t93+t113;
int_v_list330[24]=t81;
t93=t149*t46;
t46=t9*t93;
t113=t149*t107;
t107=t190*t113;
t152=t107+t46;
t46=t18*t152;
t107=t149*t163;
t152=t12*t107;
t161=t152+t46;
t46=t149*t166;
int_v_list130[3]=t46;
t152=int_v_oo2zeta12*t46;
t163=t152+t161;
t152=t18*t113;
t161=t149*t170;
t170=t190*t161;
t209=t170+t152;
t152=t190*t209;
t170=t152+t163;
int_v_list330[23]=t170;
t152=t149*t74;
t163=t2+t152;
t2=t1*t163;
t152=t149*t136;
t136=t48+t152;
t48=t190*t136;
t152=t48+t2;
t2=t9*t152;
t48=t149*t173;
t152=t109+t48;
t48=t12*t152;
t109=t48+t2;
t2=t149*t176;
t48=t110+t2;
int_v_list130[2]=t48;
t2=int_v_oo2zeta12*t48;
t110=t2+t109;
t2=t9*t136;
t109=t149*t181;
t173=t120+t109;
t109=t190*t173;
t120=t109+t2;
t109=t190*t120;
t120=t109+t110;
int_v_list330[22]=t120;
t109=t9*t74;
t74=t149*t148;
t110=t74+t109;
t74=t190*t110;
t109=t1*t74;
t74=t149*t184;
t181=t76+t74;
t74=t12*t181;
t76=t74+t109;
t74=t149*t187;
t109=t43+t74;
int_v_list130[1]=t109;
t43=int_v_oo2zeta12*t109;
t74=t43+t76;
t43=t1*t110;
t76=t149*t191;
t184=t106+t76;
t76=t190*t184;
t106=t76+t43;
t43=t190*t106;
t76=t43+t74;
int_v_list330[21]=t76;
t43=t18*t42;
t74=t149*t193;
t106=t74+t43;
t43=t12*t106;
t74=t18*t134;
t191=t149*t196;
t193=t191+t74;
int_v_list130[0]=t193;
t74=int_v_oo2zeta12*t193;
t191=t74+t43;
t43=t18*t148;
t74=t149*t199;
t148=t74+t43;
t43=t190*t148;
t74=t190*t43;
t43=t74+t191;
int_v_list330[20]=t43;
t74=t149*t32;
t32=t23+t74;
t23=t190*t32;
int_v_list330[19]=t23;
t74=t66+t61;
t61=t149*t26;
t26=t61+t74;
t61=t190*t26;
t66=t149*t171;
t74=t90+t66;
t66=t1*t74;
t74=t66+t61;
int_v_list330[18]=t74;
t61=t89+t174;
t89=t94+t61;
t61=t149*t70;
t70=t61+t89;
t61=t190*t70;
int_v_list330[17]=t61;
t89=t50+t47;
t47=t149*t73;
t50=t47+t89;
t47=t9*t50;
t89=t121+t115;
t90=t149*t192;
t94=t90+t89;
t89=t190*t94;
t90=t89+t47;
int_v_list330[16]=t90;
t47=t75+t7;
t7=t78+t47;
t47=t149*t83;
t75=t47+t7;
t7=t1*t75;
t47=t1*t73;
t73=t138+t47;
t47=t130+t73;
t73=t149*t55;
t55=t73+t47;
t47=t190*t55;
t73=t47+t7;
int_v_list330[15]=t73;
t7=t9*t83;
t47=t154+t7;
t7=t159+t47;
t47=t149*t85;
t78=t47+t7;
t7=t190*t78;
int_v_list330[14]=t7;
t47=t149*t113;
t83=t101+t47;
t47=t18*t83;
t85=t149*t161;
t89=t168+t85;
t85=t190*t89;
t101=t85+t47;
int_v_list330[13]=t101;
t47=t1*t93;
t85=t119+t47;
t47=t122+t85;
t85=t149*t136;
t93=t85+t47;
t47=t9*t93;
t85=t1*t113;
t93=t169+t85;
t85=t175+t93;
t93=t149*t173;
t113=t93+t85;
t85=t190*t113;
t93=t85+t47;
int_v_list330[12]=t93;
t85=t9*t163;
t115=t14+t85;
t14=t19+t115;
t19=t149*t110;
t85=t19+t14;
t14=t1*t85;
t19=t178+t2;
t2=t186+t19;
t19=t149*t184;
t115=t19+t2;
t2=t190*t115;
t19=t2+t14;
int_v_list330[11]=t19;
t2=t18*t110;
t14=t188+t2;
t2=t195+t14;
t14=t149*t148;
t110=t14+t2;
t2=t190*t110;
int_v_list330[10]=t2;
t14=t27*t151;
t119=t6*t158;
t121=t119+t14;
t14=t149*t32;
t32=t14+t121;
int_v_list330[9]=t32;
t14=t27*t164;
t119=t6*t59;
t59=t119+t14;
t14=t149*t26;
t26=t14+t59;
int_v_list330[8]=t26;
t14=t27*t87;
t59=t66+t14;
t14=t6*t183;
t66=t14+t59;
t14=t149*t70;
t59=t14+t66;
int_v_list330[7]=t59;
t14=t27*t97;
t66=t6*t96;
t70=t66+t14;
t14=t149*t94;
t66=t14+t70;
int_v_list330[6]=t66;
t14=t27*t194;
t70=t1*t50;
t50=t70+t14;
t14=t6*t198;
t70=t14+t50;
t14=t149*t55;
t50=t14+t70;
int_v_list330[5]=t50;
t14=t9*t75;
t55=t27*t117;
t70=t55+t14;
t14=t6*t146;
t55=t14+t70;
t14=t149*t78;
t70=t14+t55;
int_v_list330[4]=t70;
t14=t27*t107;
t55=t6*t46;
t46=t55+t14;
t14=t149*t89;
t55=t14+t46;
int_v_list330[3]=t55;
t14=t27*t152;
t46=t1*t83;
t75=t46+t14;
t14=t6*t48;
t46=t14+t75;
t14=t149*t113;
t48=t14+t46;
int_v_list330[2]=t48;
t14=t27*t181;
t46=t47+t14;
t14=t6*t109;
t47=t14+t46;
t14=t149*t115;
t46=t14+t47;
int_v_list330[1]=t46;
t14=t18*t85;
t47=t27*t106;
t27=t47+t14;
t14=t6*t193;
t6=t14+t27;
t14=t149*t110;
t27=t14+t6;
int_v_list330[0]=t27;
t6=t9*t16;
t14=t4*t15;
t47=t14+t6;
t6=t18*t47;
t14=t12*t34;
t34=t14+t6;
t6=t28*t21;
t75=t3*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t78=t5*int_v_list000[0];
t83=t78+t75;
t75=t30*t83;
t78=t75+t6;
t6=t3*t20;
t75=t6+t78;
t6=t11*int_v_list001[0];
t78=int_v_oo2zeta34*int_v_list000[0];
t85=t78+t6;
t6=t3*t21;
t3=t6+t85;
t6=t5*t83;
t78=t6+t3;
t3=t5*t78;
t5=t3+t75;
t3=int_v_oo2zeta12*t5;
t5=t3+t34;
t6=t4*t31;
t34=t6+t5;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list23=int_v_list2[3];
double*restrictxx int_v_list230=int_v_list23[0];
int_v_list230[59]=t34;
t5=t1*t100;
t6=t4*t49;
t75=t6+t5;
t6=t9*t75;
t89=t12*t63;
t63=t89+t6;
t94=t35*t20;
t96=t44*t78;
t109=t96+t94;
t94=int_v_oo2zeta12*t109;
t96=t94+t63;
t63=t4*t58;
t109=t63+t96;
int_v_list230[58]=t109;
t63=t1*t129;
t96=t4*t77;
t110=t96+t63;
t96=t9*t110;
t113=t12*t91;
t91=t113+t96;
t115=t64*t20;
t20=t72*t78;
t78=t20+t115;
t20=int_v_oo2zeta12*t78;
t78=t20+t91;
t91=t4*t86;
t115=t91+t78;
int_v_list230[57]=t115;
t78=t4*t99;
t91=t1*t78;
t119=t12*t118;
t118=t119+t91;
t121=t11*t21;
t122=int_v_oo2zeta34*t83;
t130=t122+t121;
t121=t35*t52;
t52=t121+t130;
t121=t35*t21;
t122=t44*t83;
t136=t122+t121;
t121=t44*t136;
t122=t121+t52;
t52=int_v_oo2zeta12*t122;
t121=t52+t118;
t118=t4*t111;
t122=t118+t121;
int_v_list230[56]=t122;
t118=t4*t128;
t121=t1*t118;
t136=t12*t142;
t138=t136+t121;
t121=t35*t80;
t142=t64*t21;
t21=t72*t83;
t83=t21+t142;
t21=t44*t83;
t142=t21+t121;
t21=int_v_oo2zeta12*t142;
t121=t21+t138;
t138=t4*t139;
t142=t138+t121;
int_v_list230[55]=t142;
t121=t4*t42;
t138=t1*t121;
t146=t12*t155;
t148=t146+t138;
t154=t64*t80;
t80=t130+t154;
t130=t72*t83;
t83=t130+t80;
t80=int_v_oo2zeta12*t83;
t83=t80+t148;
t130=t4*t153;
t148=t130+t83;
int_v_list230[54]=t148;
t83=t12*t166;
t130=t28*t103;
t154=t35*int_v_list001[0];
t155=t44*int_v_list000[0];
t158=t155+t154;
t154=t30*t158;
t155=t154+t130;
t130=t35*t102;
t102=t130+t155;
t130=t35*t103;
t103=t85+t130;
t130=t44*t158;
t154=t130+t103;
t103=t44*t154;
t130=t103+t102;
t102=int_v_oo2zeta12*t130;
t103=t102+t83;
t130=t4*t25;
t154=t130+t103;
int_v_list230[53]=t154;
t130=t12*t176;
t155=t11*t132;
t11=t64*int_v_list001[0];
t158=t72*int_v_list000[0];
t159=t158+t11;
t11=int_v_oo2zeta34*t159;
t158=t11+t155;
t11=t35*t131;
t131=t11+t158;
t11=t35*t132;
t155=t44*t159;
t158=t155+t11;
t11=t44*t158;
t155=t11+t131;
t11=int_v_oo2zeta12*t155;
t131=t11+t130;
t155=t4*t167;
t158=t155+t131;
int_v_list230[52]=t158;
t131=t12*t187;
t155=t35*t134;
t35=t64*t132;
t161=t85+t35;
t35=t72*t159;
t85=t35+t161;
t35=t44*t85;
t44=t35+t155;
t35=int_v_oo2zeta12*t44;
t44=t35+t131;
t155=t4*t177;
t161=t155+t44;
int_v_list230[51]=t161;
t44=t12*t196;
t12=t28*t132;
t28=t30*t159;
t30=t28+t12;
t12=t64*t134;
t28=t12+t30;
t12=t72*t85;
t30=t12+t28;
t12=int_v_oo2zeta12*t30;
t28=t12+t44;
t30=t4*t182;
t4=t30+t28;
int_v_list230[50]=t4;
t30=t190*t31;
int_v_list230[49]=t30;
t64=t1*t47;
t47=t190*t58;
t72=t47+t64;
int_v_list230[48]=t72;
t47=t190*t86;
int_v_list230[47]=t47;
t85=t190*t111;
t132=t6+t85;
int_v_list230[46]=t132;
t6=t1*t110;
t85=t190*t139;
t110=t85+t6;
int_v_list230[45]=t110;
t6=t190*t153;
int_v_list230[44]=t6;
t85=t18*t78;
t78=t190*t25;
t134=t78+t85;
int_v_list230[43]=t134;
t78=t9*t118;
t85=t190*t167;
t118=t85+t78;
int_v_list230[42]=t118;
t85=t190*t177;
t155=t138+t85;
int_v_list230[41]=t155;
t85=t190*t182;
int_v_list230[40]=t85;
t138=t149*t31;
int_v_list230[39]=t138;
t31=t149*t58;
int_v_list230[38]=t31;
t58=t149*t86;
t86=t64+t58;
int_v_list230[37]=t86;
t58=t149*t111;
int_v_list230[36]=t58;
t64=t149*t139;
t111=t1*t75;
t75=t111+t64;
int_v_list230[35]=t75;
t64=t149*t153;
t111=t96+t64;
int_v_list230[34]=t111;
t64=t149*t25;
int_v_list230[33]=t64;
t25=t149*t167;
t96=t91+t25;
int_v_list230[32]=t96;
t25=t149*t177;
t91=t78+t25;
int_v_list230[31]=t91;
t25=t18*t121;
t78=t149*t182;
t121=t78+t25;
int_v_list230[30]=t121;
t25=t3+t14;
t3=t190*t8;
t8=t3+t25;
int_v_list230[29]=t8;
t3=t190*t15;
t14=t1*t3;
t3=t89+t14;
t14=t94+t3;
t3=t190*t82;
t78=t3+t14;
int_v_list230[28]=t78;
t3=t20+t113;
t14=t190*t10;
t10=t14+t3;
int_v_list230[27]=t10;
t3=t190*t49;
t14=t1*t16;
t16=t14+t3;
t3=t9*t16;
t16=t119+t3;
t3=t52+t16;
t16=t190*t125;
t82=t16+t3;
int_v_list230[26]=t82;
t3=t190*t77;
t16=t1*t3;
t3=t136+t16;
t16=t21+t3;
t3=t190*t124;
t124=t3+t16;
int_v_list230[25]=t124;
t3=t80+t146;
t16=t190*t53;
t53=t16+t3;
int_v_list230[24]=t53;
t3=t9*t100;
t16=t190*t99;
t100=t16+t3;
t3=t18*t100;
t16=t83+t3;
t3=t102+t16;
t16=t190*t141;
t83=t16+t3;
int_v_list230[23]=t83;
t3=t190*t128;
t16=t63+t3;
t3=t9*t16;
t16=t130+t3;
t3=t11+t16;
t16=t190*t156;
t63=t16+t3;
int_v_list230[22]=t63;
t3=t190*t42;
t16=t1*t3;
t3=t131+t16;
t16=t35+t3;
t3=t190*t165;
t100=t3+t16;
int_v_list230[21]=t100;
t3=t190*t92;
t16=t28+t3;
int_v_list230[20]=t16;
t3=t190*t151;
int_v_list230[19]=t3;
t28=t190*t164;
t92=t149*t15;
t15=t1*t92;
t92=t15+t28;
int_v_list230[18]=t92;
t28=t190*t87;
int_v_list230[17]=t28;
t102=t149*t49;
t49=t9*t102;
t125=t190*t97;
t139=t125+t49;
int_v_list230[16]=t139;
t49=t149*t77;
t77=t14+t49;
t14=t1*t77;
t49=t190*t194;
t125=t49+t14;
int_v_list230[15]=t125;
t14=t190*t117;
int_v_list230[14]=t14;
t49=t149*t99;
t99=t18*t49;
t141=t190*t107;
t153=t141+t99;
int_v_list230[13]=t153;
t99=t149*t128;
t128=t5+t99;
t5=t9*t128;
t99=t190*t152;
t128=t99+t5;
int_v_list230[12]=t128;
t99=t9*t129;
t129=t149*t42;
t42=t129+t99;
t99=t1*t42;
t129=t190*t181;
t141=t129+t99;
int_v_list230[11]=t141;
t99=t190*t106;
int_v_list230[10]=t99;
t129=t149*t151;
t151=t25+t129;
int_v_list230[9]=t151;
t25=t94+t89;
t89=t149*t164;
t94=t89+t25;
int_v_list230[8]=t94;
t25=t113+t15;
t15=t20+t25;
t20=t149*t87;
t25=t20+t15;
int_v_list230[7]=t25;
t15=t52+t119;
t20=t149*t97;
t52=t20+t15;
int_v_list230[6]=t52;
t15=t1*t102;
t20=t136+t15;
t15=t21+t20;
t20=t149*t194;
t21=t20+t15;
int_v_list230[5]=t21;
t15=t9*t77;
t9=t146+t15;
t15=t80+t9;
t9=t149*t117;
t20=t9+t15;
int_v_list230[4]=t20;
t9=t149*t107;
t15=t103+t9;
int_v_list230[3]=t15;
t9=t1*t49;
t1=t130+t9;
t9=t11+t1;
t1=t149*t152;
t11=t1+t9;
int_v_list230[2]=t11;
t1=t131+t5;
t5=t35+t1;
t1=t149*t181;
t9=t1+t5;
int_v_list230[1]=t9;
t1=t18*t42;
t5=t44+t1;
t1=t12+t5;
t5=t149*t106;
t12=t5+t1;
int_v_list230[0]=t12;
return 1;}
���������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i2200.cc������������������������������������������������������0000644�0013352�0000144�00000003125�07713556646�020124� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i2200(){
/* the cost is 51 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
t1=int_v_zeta34*int_v_ooze;
t2=int_v_oo2zeta12*t1;
t1=(-1)*t2;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list001=int_v_list00[1];
t2=t1*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t1=int_v_oo2zeta12*int_v_list000[0];
t3=t1+t2;
t1=int_v_W0-int_v_p120;
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
t4=int_v_p120-int_v_r10;
t5=t4*int_v_list001[0];
t6=t5+t2;
t2=t1*t6;
t5=t2+t3;
t2=t1*int_v_list001[0];
t1=t4*int_v_list000[0];
t7=t1+t2;
t1=t4*t7;
t2=t1+t5;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list20=int_v_list2[0];
double*restrictxx int_v_list200=int_v_list20[0];
int_v_list200[5]=t2;
t1=int_v_W2-int_v_p122;
t4=t1*t6;
t5=int_v_p122-int_v_r12;
t8=t5*t7;
t9=t8+t4;
int_v_list200[4]=t9;
t4=int_v_W1-int_v_p121;
t8=t6*t4;
t6=int_v_p121-int_v_r11;
t10=t7*t6;
t7=t10+t8;
int_v_list200[3]=t7;
t8=t1*int_v_list002[0];
t10=t5*int_v_list001[0];
t11=t10+t8;
t8=t1*t11;
t10=t3+t8;
t8=t1*int_v_list001[0];
t11=t5*int_v_list000[0];
t12=t11+t8;
t8=t5*t12;
t11=t8+t10;
int_v_list200[2]=t11;
t8=int_v_list002[0]*t4;
t10=t6*int_v_list001[0];
t12=t10+t8;
t8=t1*t12;
t1=int_v_list001[0]*t4;
t10=t6*int_v_list000[0];
t13=t10+t1;
t1=t5*t13;
t5=t1+t8;
int_v_list200[1]=t5;
t1=t4*t12;
t4=t3+t1;
t1=t6*t13;
t3=t1+t4;
int_v_list200[0]=t3;
return 1;}
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i2200AB.cc����������������������������������������������������0000644�0013352�0000144�00000002071�07713556646�020326� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i2200eAB(){
/* the cost is 21 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
t1=int_v_zeta34*int_v_ooze;
t2=int_v_oo2zeta12*t1;
t1=(-1)*t2;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list001=int_v_list00[1];
t2=int_v_list001[0]*t1;
double*restrictxx int_v_list000=int_v_list00[0];
t1=int_v_list000[0]*int_v_oo2zeta12;
t3=t1+t2;
t1=int_v_W0-int_v_p120;
double*restrictxx int_v_list002=int_v_list00[2];
t2=int_v_list002[0]*t1;
t4=t1*t2;
t1=t4+t3;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list20=int_v_list2[0];
double*restrictxx int_v_list200=int_v_list20[0];
int_v_list200[5]=t1;
t4=int_v_W2-int_v_p122;
t5=t4*t2;
int_v_list200[4]=t5;
t6=int_v_W1-int_v_p121;
t7=t2*t6;
int_v_list200[3]=t7;
t2=int_v_list002[0]*t4;
t8=t4*t2;
t2=t3+t8;
int_v_list200[2]=t2;
t8=int_v_list002[0]*t6;
t9=t4*t8;
int_v_list200[1]=t9;
t4=t6*t8;
t6=t3+t4;
int_v_list200[0]=t6;
return 1;}
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i2201.cc������������������������������������������������������0000644�0013352�0000144�00000011744�07713556646�020133� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i2201(){
/* the cost is 231 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
t3=int_v_p120-int_v_r10;
double*restrictxx int_v_list001=int_v_list00[1];
t4=t3*int_v_list001[0];
t5=t4+t2;
t2=0.5*int_v_ooze;
t4=t2*t5;
t6=int_v_W0-int_v_p340;
t7=t6*int_v_list002[0];
t8=int_v_p340-int_v_r30;
t9=t8*int_v_list001[0];
t10=t9+t7;
t7=int_v_zeta34*int_v_ooze;
t9=int_v_oo2zeta12*t7;
t7=(-1)*t9;
t9=t7*t10;
t11=t9+t4;
t12=t6*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t13=t8*int_v_list000[0];
t14=t13+t12;
t12=int_v_oo2zeta12*t14;
t13=t12+t11;
t11=t2*int_v_list002[0];
double*restrictxx int_v_list003=int_v_list00[3];
t15=t6*int_v_list003[0];
t6=t8*int_v_list002[0];
t8=t6+t15;
t6=t1*t8;
t15=t6+t11;
t6=t3*t10;
t16=t6+t15;
t6=t1*t16;
t15=t6+t13;
t6=t2*int_v_list001[0];
t13=t1*t10;
t17=t13+t6;
t13=t3*t14;
t18=t13+t17;
t13=t3*t18;
t17=t13+t15;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t17;
t13=int_v_W2-int_v_p342;
t15=t13*int_v_list002[0];
t19=int_v_p342-int_v_r32;
t20=t19*int_v_list001[0];
t21=t20+t15;
t15=t7*t21;
t20=t13*int_v_list001[0];
t22=t19*int_v_list000[0];
t23=t22+t20;
t20=int_v_oo2zeta12*t23;
t22=t20+t15;
t24=t13*int_v_list003[0];
t13=t19*int_v_list002[0];
t19=t13+t24;
t13=t1*t19;
t24=t3*t21;
t25=t24+t13;
t13=t1*t25;
t24=t13+t22;
t13=t1*t21;
t26=t3*t23;
t27=t26+t13;
t13=t3*t27;
t26=t13+t24;
int_v_list210[16]=t26;
t13=int_v_W1-int_v_p341;
t24=t13*int_v_list002[0];
t28=int_v_p341-int_v_r31;
t29=t28*int_v_list001[0];
t30=t29+t24;
t24=t7*t30;
t29=t13*int_v_list001[0];
t31=t28*int_v_list000[0];
t32=t31+t29;
t29=int_v_oo2zeta12*t32;
t31=t29+t24;
t33=t13*int_v_list003[0];
t13=t28*int_v_list002[0];
t28=t13+t33;
t13=t1*t28;
t33=t3*t30;
t34=t33+t13;
t13=t1*t34;
t33=t13+t31;
t13=t1*t30;
t35=t3*t32;
t36=t35+t13;
t13=t3*t36;
t35=t13+t33;
int_v_list210[15]=t35;
t13=int_v_W2-int_v_p122;
t33=t13*t16;
t37=int_v_p122-int_v_r12;
t38=t37*t18;
t39=t38+t33;
int_v_list210[14]=t39;
t33=t13*t25;
t38=t4+t33;
t33=t37*t27;
t40=t33+t38;
int_v_list210[13]=t40;
t33=t13*t34;
t38=t37*t36;
t41=t38+t33;
int_v_list210[12]=t41;
t33=int_v_W1-int_v_p121;
t38=t16*t33;
t16=int_v_p121-int_v_r11;
t42=t18*t16;
t18=t42+t38;
int_v_list210[11]=t18;
t38=t33*t25;
t25=t16*t27;
t27=t25+t38;
int_v_list210[10]=t27;
t25=t33*t34;
t34=t4+t25;
t4=t16*t36;
t25=t4+t34;
int_v_list210[9]=t25;
t4=t12+t9;
t9=t13*t8;
t12=t37*t10;
t34=t12+t9;
t9=t13*t34;
t12=t9+t4;
t9=t13*t10;
t34=t37*t14;
t36=t34+t9;
t9=t37*t36;
t34=t9+t12;
int_v_list210[8]=t34;
t9=t13*int_v_list002[0];
t12=t37*int_v_list001[0];
t36=t12+t9;
t9=t2*t36;
t12=t15+t9;
t9=t20+t12;
t12=t13*t19;
t15=t11+t12;
t12=t37*t21;
t20=t12+t15;
t12=t13*t20;
t15=t12+t9;
t9=t13*t21;
t12=t6+t9;
t9=t37*t23;
t20=t9+t12;
t9=t37*t20;
t12=t9+t15;
int_v_list210[7]=t12;
t9=t13*t28;
t15=t37*t30;
t20=t15+t9;
t9=t13*t20;
t15=t31+t9;
t9=t13*t30;
t20=t37*t32;
t31=t20+t9;
t9=t37*t31;
t20=t9+t15;
int_v_list210[6]=t20;
t9=t33*t8;
t8=t16*t10;
t15=t8+t9;
t8=t13*t15;
t9=t33*t10;
t10=t16*t14;
t14=t10+t9;
t9=t37*t14;
t10=t9+t8;
int_v_list210[5]=t10;
t8=t33*t19;
t9=t16*t21;
t19=t9+t8;
t8=t13*t19;
t9=t33*int_v_list002[0];
t31=t16*int_v_list001[0];
t38=t31+t9;
t9=t2*t38;
t2=t9+t8;
t8=t33*t21;
t21=t16*t23;
t23=t21+t8;
t8=t37*t23;
t21=t8+t2;
int_v_list210[4]=t21;
t2=t33*t28;
t8=t11+t2;
t2=t16*t30;
t11=t2+t8;
t2=t13*t11;
t8=t33*t30;
t28=t6+t8;
t6=t16*t32;
t8=t6+t28;
t6=t37*t8;
t28=t6+t2;
int_v_list210[3]=t28;
t2=t33*t15;
t6=t4+t2;
t2=t16*t14;
t4=t2+t6;
int_v_list210[2]=t4;
t2=t33*t19;
t6=t22+t2;
t2=t16*t23;
t14=t2+t6;
int_v_list210[1]=t14;
t2=t24+t9;
t6=t29+t2;
t2=t33*t11;
t9=t2+t6;
t2=t16*t8;
t6=t2+t9;
int_v_list210[0]=t6;
t2=t7*int_v_list001[0];
t7=int_v_oo2zeta12*int_v_list000[0];
t8=t7+t2;
t2=t1*t5;
t7=t2+t8;
t2=t1*int_v_list001[0];
t1=t3*int_v_list000[0];
t9=t1+t2;
t1=t3*t9;
t2=t1+t7;
double**restrictxx int_v_list20=int_v_list2[0];
double*restrictxx int_v_list200=int_v_list20[0];
int_v_list200[5]=t2;
t1=t13*t5;
t3=t37*t9;
t7=t3+t1;
int_v_list200[4]=t7;
t1=t33*t5;
t3=t16*t9;
t5=t3+t1;
int_v_list200[3]=t5;
t1=t13*t36;
t3=t8+t1;
t1=t13*int_v_list001[0];
t9=t37*int_v_list000[0];
t11=t9+t1;
t1=t37*t11;
t9=t1+t3;
int_v_list200[2]=t9;
t1=t13*t38;
t3=t33*int_v_list001[0];
t11=t16*int_v_list000[0];
t13=t11+t3;
t3=t37*t13;
t11=t3+t1;
int_v_list200[1]=t11;
t1=t33*t38;
t3=t8+t1;
t1=t16*t13;
t8=t1+t3;
int_v_list200[0]=t8;
return 1;}
����������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i2201AB.cc����������������������������������������������������0000644�0013352�0000144�00000006546�07713556646�020342� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i2201eAB(){
/* the cost is 116 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
t3=0.5*int_v_ooze;
t4=t3*t2;
t5=int_v_W0-int_v_p340;
t6=t5*int_v_list002[0];
t7=int_v_p340-int_v_r30;
double*restrictxx int_v_list001=int_v_list00[1];
t8=t7*int_v_list001[0];
t9=t8+t6;
t6=int_v_zeta34*int_v_ooze;
t8=int_v_oo2zeta12*t6;
t6=(-1)*t8;
t8=t6*t9;
t9=t8+t4;
t10=t5*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t11=t7*int_v_list000[0];
t12=t11+t10;
t10=int_v_oo2zeta12*t12;
t11=t10+t9;
t9=t3*int_v_list002[0];
double*restrictxx int_v_list003=int_v_list00[3];
t12=t5*int_v_list003[0];
t5=t7*int_v_list002[0];
t7=t5+t12;
t5=t1*t7;
t12=t5+t9;
t5=t1*t12;
t13=t5+t11;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t13;
t5=int_v_W2-int_v_p342;
t11=t5*int_v_list002[0];
t14=int_v_p342-int_v_r32;
t15=t14*int_v_list001[0];
t16=t15+t11;
t11=t6*t16;
t15=t5*int_v_list001[0];
t16=t14*int_v_list000[0];
t17=t16+t15;
t15=int_v_oo2zeta12*t17;
t16=t15+t11;
t17=t5*int_v_list003[0];
t5=t14*int_v_list002[0];
t14=t5+t17;
t5=t1*t14;
t17=t1*t5;
t18=t17+t16;
int_v_list210[16]=t18;
t17=int_v_W1-int_v_p341;
t19=t17*int_v_list002[0];
t20=int_v_p341-int_v_r31;
t21=t20*int_v_list001[0];
t22=t21+t19;
t19=t6*t22;
t21=t17*int_v_list001[0];
t22=t20*int_v_list000[0];
t23=t22+t21;
t21=int_v_oo2zeta12*t23;
t22=t21+t19;
t23=t17*int_v_list003[0];
t17=t20*int_v_list002[0];
t20=t17+t23;
t17=t1*t20;
t23=t1*t17;
t24=t23+t22;
int_v_list210[15]=t24;
t23=int_v_W2-int_v_p122;
t25=t23*t12;
int_v_list210[14]=t25;
t26=t23*t5;
t27=t4+t26;
int_v_list210[13]=t27;
t26=t23*t17;
int_v_list210[12]=t26;
t28=int_v_W1-int_v_p121;
t29=t12*t28;
int_v_list210[11]=t29;
t12=t28*t5;
int_v_list210[10]=t12;
t5=t28*t17;
t17=t4+t5;
int_v_list210[9]=t17;
t4=t10+t8;
t5=t23*t7;
t8=t23*t5;
t5=t8+t4;
int_v_list210[8]=t5;
t8=t23*int_v_list002[0];
t10=t3*t8;
t30=t11+t10;
t10=t15+t30;
t11=t23*t14;
t15=t9+t11;
t11=t23*t15;
t15=t11+t10;
int_v_list210[7]=t15;
t10=t23*t20;
t11=t23*t10;
t10=t22+t11;
int_v_list210[6]=t10;
t11=t28*t7;
t7=t23*t11;
int_v_list210[5]=t7;
t22=t28*t14;
t14=t23*t22;
t30=t28*int_v_list002[0];
t31=t3*t30;
t3=t31+t14;
int_v_list210[4]=t3;
t14=t28*t20;
t20=t9+t14;
t9=t23*t20;
int_v_list210[3]=t9;
t14=t28*t11;
t11=t4+t14;
int_v_list210[2]=t11;
t4=t28*t22;
t14=t16+t4;
int_v_list210[1]=t14;
t4=t19+t31;
t16=t21+t4;
t4=t28*t20;
t19=t4+t16;
int_v_list210[0]=t19;
t4=t6*int_v_list001[0];
t6=int_v_oo2zeta12*int_v_list000[0];
t16=t6+t4;
t4=t1*t2;
t1=t4+t16;
double**restrictxx int_v_list20=int_v_list2[0];
double*restrictxx int_v_list200=int_v_list20[0];
int_v_list200[5]=t1;
t4=t23*t2;
int_v_list200[4]=t4;
t6=t28*t2;
int_v_list200[3]=t6;
t2=t23*t8;
t8=t16+t2;
int_v_list200[2]=t8;
t2=t23*t30;
int_v_list200[1]=t2;
t20=t28*t30;
t21=t16+t20;
int_v_list200[0]=t21;
return 1;}
����������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i2211.cc������������������������������������������������������0000644�0013352�0000144�00000010310�07713556646�020120� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i2211(){
/* the cost is 198 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
t3=int_v_p120-int_v_r10;
double*restrictxx int_v_list001=int_v_list00[1];
t4=t3*int_v_list001[0];
t5=t4+t2;
t2=0.5*int_v_ooze;
t4=t2*t5;
t5=int_v_W0-int_v_p340;
t6=t5*int_v_list002[0];
t7=int_v_p340-int_v_r30;
t8=t7*int_v_list001[0];
t9=t8+t6;
t6=int_v_zeta34*int_v_ooze;
t8=int_v_oo2zeta12*t6;
t6=(-1)*t8;
t8=t6*t9;
t10=t8+t4;
t11=t5*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t12=t7*int_v_list000[0];
t13=t12+t11;
t11=int_v_oo2zeta12*t13;
t12=t11+t10;
t10=t2*int_v_list002[0];
double*restrictxx int_v_list003=int_v_list00[3];
t14=t5*int_v_list003[0];
t5=t7*int_v_list002[0];
t7=t5+t14;
t5=t1*t7;
t14=t5+t10;
t5=t3*t9;
t15=t5+t14;
t5=t1*t15;
t14=t5+t12;
t5=t2*int_v_list001[0];
t12=t1*t9;
t16=t12+t5;
t12=t3*t13;
t17=t12+t16;
t12=t3*t17;
t16=t12+t14;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t16;
t12=int_v_W2-int_v_p342;
t14=t12*int_v_list002[0];
t18=int_v_p342-int_v_r32;
t19=t18*int_v_list001[0];
t20=t19+t14;
t14=t6*t20;
t19=t12*int_v_list001[0];
t21=t18*int_v_list000[0];
t22=t21+t19;
t19=int_v_oo2zeta12*t22;
t21=t19+t14;
t23=t12*int_v_list003[0];
t12=t18*int_v_list002[0];
t18=t12+t23;
t12=t1*t18;
t23=t3*t20;
t24=t23+t12;
t12=t1*t24;
t23=t12+t21;
t12=t1*t20;
t25=t3*t22;
t26=t25+t12;
t12=t3*t26;
t25=t12+t23;
int_v_list210[16]=t25;
t12=int_v_W1-int_v_p341;
t23=t12*int_v_list002[0];
t27=int_v_p341-int_v_r31;
t28=t27*int_v_list001[0];
t29=t28+t23;
t23=t6*t29;
t6=t12*int_v_list001[0];
t28=t27*int_v_list000[0];
t30=t28+t6;
t6=int_v_oo2zeta12*t30;
t28=t6+t23;
t31=t12*int_v_list003[0];
t12=t27*int_v_list002[0];
t27=t12+t31;
t12=t1*t27;
t31=t3*t29;
t32=t31+t12;
t12=t1*t32;
t31=t12+t28;
t12=t1*t29;
t1=t3*t30;
t33=t1+t12;
t1=t3*t33;
t3=t1+t31;
int_v_list210[15]=t3;
t1=int_v_W2-int_v_p122;
t12=t1*t15;
t31=int_v_p122-int_v_r12;
t34=t31*t17;
t35=t34+t12;
int_v_list210[14]=t35;
t12=t1*t24;
t34=t4+t12;
t12=t31*t26;
t36=t12+t34;
int_v_list210[13]=t36;
t12=t1*t32;
t34=t31*t33;
t37=t34+t12;
int_v_list210[12]=t37;
t12=int_v_W1-int_v_p121;
t34=t15*t12;
t15=int_v_p121-int_v_r11;
t38=t17*t15;
t17=t38+t34;
int_v_list210[11]=t17;
t34=t12*t24;
t24=t15*t26;
t26=t24+t34;
int_v_list210[10]=t26;
t24=t12*t32;
t32=t4+t24;
t4=t15*t33;
t24=t4+t32;
int_v_list210[9]=t24;
t4=t11+t8;
t8=t1*t7;
t11=t31*t9;
t32=t11+t8;
t8=t1*t32;
t11=t8+t4;
t8=t1*t9;
t32=t31*t13;
t33=t32+t8;
t8=t31*t33;
t32=t8+t11;
int_v_list210[8]=t32;
t8=t1*int_v_list002[0];
t11=t31*int_v_list001[0];
t33=t11+t8;
t8=t2*t33;
t11=t14+t8;
t8=t19+t11;
t11=t1*t18;
t14=t10+t11;
t11=t31*t20;
t19=t11+t14;
t11=t1*t19;
t14=t11+t8;
t8=t1*t20;
t11=t5+t8;
t8=t31*t22;
t19=t8+t11;
t8=t31*t19;
t11=t8+t14;
int_v_list210[7]=t11;
t8=t1*t27;
t14=t31*t29;
t19=t14+t8;
t8=t1*t19;
t14=t28+t8;
t8=t1*t29;
t19=t31*t30;
t28=t19+t8;
t8=t31*t28;
t19=t8+t14;
int_v_list210[6]=t19;
t8=t12*t7;
t7=t15*t9;
t14=t7+t8;
t7=t1*t14;
t8=t12*t9;
t9=t15*t13;
t13=t9+t8;
t8=t31*t13;
t9=t8+t7;
int_v_list210[5]=t9;
t7=t12*t18;
t8=t15*t20;
t18=t8+t7;
t7=t1*t18;
t8=t15*int_v_list001[0];
t28=t12*int_v_list002[0];
t33=t28+t8;
t8=t2*t33;
t2=t8+t7;
t7=t12*t20;
t20=t15*t22;
t22=t20+t7;
t7=t31*t22;
t20=t7+t2;
int_v_list210[4]=t20;
t2=t12*t27;
t7=t10+t2;
t2=t15*t29;
t10=t2+t7;
t2=t1*t10;
t1=t12*t29;
t7=t5+t1;
t1=t15*t30;
t5=t1+t7;
t1=t31*t5;
t7=t1+t2;
int_v_list210[3]=t7;
t1=t12*t14;
t2=t4+t1;
t1=t15*t13;
t4=t1+t2;
int_v_list210[2]=t4;
t1=t12*t18;
t2=t21+t1;
t1=t15*t22;
t13=t1+t2;
int_v_list210[1]=t13;
t1=t23+t8;
t2=t6+t1;
t1=t12*t10;
t6=t1+t2;
t1=t15*t5;
t2=t1+t6;
int_v_list210[0]=t2;
return 1;}
������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i2211AB.cc����������������������������������������������������0000644�0013352�0000144�00000005604�07713556646�020335� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i2211eAB(){
/* the cost is 104 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
t3=0.5*int_v_ooze;
t4=t3*t2;
t2=int_v_W0-int_v_p340;
t5=t2*int_v_list002[0];
t6=int_v_p340-int_v_r30;
double*restrictxx int_v_list001=int_v_list00[1];
t7=t6*int_v_list001[0];
t8=t7+t5;
t5=int_v_zeta34*int_v_ooze;
t7=int_v_oo2zeta12*t5;
t5=(-1)*t7;
t7=t5*t8;
t8=t7+t4;
t9=t2*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t10=t6*int_v_list000[0];
t11=t10+t9;
t9=int_v_oo2zeta12*t11;
t10=t9+t8;
t8=t3*int_v_list002[0];
double*restrictxx int_v_list003=int_v_list00[3];
t11=t2*int_v_list003[0];
t2=t6*int_v_list002[0];
t6=t2+t11;
t2=t1*t6;
t11=t2+t8;
t2=t1*t11;
t12=t2+t10;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t12;
t2=int_v_W2-int_v_p342;
t10=t2*int_v_list002[0];
t13=int_v_p342-int_v_r32;
t14=t13*int_v_list001[0];
t15=t14+t10;
t10=t5*t15;
t14=t2*int_v_list001[0];
t15=t13*int_v_list000[0];
t16=t15+t14;
t14=int_v_oo2zeta12*t16;
t15=t14+t10;
t16=t2*int_v_list003[0];
t2=t13*int_v_list002[0];
t13=t2+t16;
t2=t1*t13;
t16=t1*t2;
t17=t16+t15;
int_v_list210[16]=t17;
t16=int_v_W1-int_v_p341;
t18=t16*int_v_list002[0];
t19=int_v_p341-int_v_r31;
t20=t19*int_v_list001[0];
t21=t20+t18;
t18=t5*t21;
t5=t16*int_v_list001[0];
t20=t19*int_v_list000[0];
t21=t20+t5;
t5=int_v_oo2zeta12*t21;
t20=t5+t18;
t21=t16*int_v_list003[0];
t16=t19*int_v_list002[0];
t19=t16+t21;
t16=t1*t19;
t21=t1*t16;
t1=t21+t20;
int_v_list210[15]=t1;
t21=int_v_W2-int_v_p122;
t22=t21*t11;
int_v_list210[14]=t22;
t23=t21*t2;
t24=t4+t23;
int_v_list210[13]=t24;
t23=t21*t16;
int_v_list210[12]=t23;
t25=int_v_W1-int_v_p121;
t26=t11*t25;
int_v_list210[11]=t26;
t11=t25*t2;
int_v_list210[10]=t11;
t2=t25*t16;
t16=t4+t2;
int_v_list210[9]=t16;
t2=t9+t7;
t4=t21*t6;
t7=t21*t4;
t4=t7+t2;
int_v_list210[8]=t4;
t7=t21*int_v_list002[0];
t9=t3*t7;
t7=t10+t9;
t9=t14+t7;
t7=t21*t13;
t10=t8+t7;
t7=t21*t10;
t10=t7+t9;
int_v_list210[7]=t10;
t7=t21*t19;
t9=t21*t7;
t7=t20+t9;
int_v_list210[6]=t7;
t9=t25*t6;
t6=t21*t9;
int_v_list210[5]=t6;
t14=t25*t13;
t13=t21*t14;
t20=t25*int_v_list002[0];
t27=t3*t20;
t3=t27+t13;
int_v_list210[4]=t3;
t13=t25*t19;
t19=t8+t13;
t8=t21*t19;
int_v_list210[3]=t8;
t13=t25*t9;
t9=t2+t13;
int_v_list210[2]=t9;
t2=t25*t14;
t13=t15+t2;
int_v_list210[1]=t13;
t2=t18+t27;
t14=t5+t2;
t2=t25*t19;
t5=t2+t14;
int_v_list210[0]=t5;
return 1;}
����������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i2222.cc������������������������������������������������������0000644�0013352�0000144�00000021306�07713556646�020131� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i2222(){
/* the cost is 483 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
t1=0.5*int_v_ooze;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
t3=int_v_W0-int_v_p340;
double*restrictxx int_v_list003=int_v_list00[3];
t4=t3*int_v_list003[0];
t5=int_v_p340-int_v_r30;
t6=t5*int_v_list002[0];
t7=t6+t4;
t4=int_v_W0-int_v_p120;
t6=t4*t7;
t8=t6+t2;
t6=t3*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t9=t5*int_v_list001[0];
t10=t9+t6;
t6=int_v_p120-int_v_r10;
t9=t6*t10;
t11=t9+t8;
t8=int_v_ooze*2;
t9=0.5*t8;
t8=t9*t11;
t12=int_v_zeta12*int_v_ooze;
t13=int_v_oo2zeta34*t12;
t12=t13*(-1);
t13=t12*int_v_list002[0];
t14=int_v_oo2zeta34*int_v_list001[0];
t15=t14+t13;
t13=t3*t7;
t14=t13+t15;
t13=t5*t10;
t16=t13+t14;
t13=int_v_zeta34*int_v_ooze;
t14=int_v_oo2zeta12*t13;
t13=(-1)*t14;
t14=t13*t16;
t17=t14+t8;
t8=t12*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t18=int_v_oo2zeta34*int_v_list000[0];
t19=t18+t8;
t8=t3*t10;
t18=t8+t19;
t8=t3*int_v_list001[0];
t20=t5*int_v_list000[0];
t21=t20+t8;
t8=t5*t21;
t20=t8+t18;
t8=int_v_oo2zeta12*t20;
t18=t8+t17;
t17=t9*t7;
t22=t12*int_v_list003[0];
t12=int_v_oo2zeta34*int_v_list002[0];
t23=t12+t22;
double*restrictxx int_v_list004=int_v_list00[4];
t12=t3*int_v_list004[0];
t22=t5*int_v_list003[0];
t24=t22+t12;
t12=t3*t24;
t3=t12+t23;
t12=t5*t7;
t5=t12+t3;
t3=t4*t5;
t12=t3+t17;
t3=t6*t16;
t17=t3+t12;
t3=t4*t17;
t12=t3+t18;
t3=t9*t10;
t18=t4*t16;
t22=t18+t3;
t3=t6*t20;
t18=t3+t22;
t3=t6*t18;
t22=t3+t12;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list22=int_v_list2[2];
double*restrictxx int_v_list220=int_v_list22[0];
int_v_list220[35]=t22;
t3=int_v_W2-int_v_p342;
t12=t3*int_v_list003[0];
t25=int_v_p342-int_v_r32;
t26=t25*int_v_list002[0];
t27=t26+t12;
t12=t4*t27;
t26=t3*int_v_list002[0];
t28=t25*int_v_list001[0];
t29=t28+t26;
t26=t6*t29;
t28=t26+t12;
t12=t1*t28;
t26=t3*t7;
t30=t25*t10;
t31=t30+t26;
t26=t13*t31;
t30=t26+t12;
t32=t3*t10;
t33=t25*t21;
t34=t33+t32;
t32=int_v_oo2zeta12*t34;
t33=t32+t30;
t30=t1*t27;
t35=t3*t24;
t36=t25*t7;
t37=t36+t35;
t35=t4*t37;
t36=t35+t30;
t35=t6*t31;
t38=t35+t36;
t35=t4*t38;
t36=t35+t33;
t33=t1*t29;
t35=t4*t31;
t39=t35+t33;
t35=t6*t34;
t40=t35+t39;
t35=t6*t40;
t39=t35+t36;
int_v_list220[34]=t39;
t35=int_v_W1-int_v_p341;
t36=t35*int_v_list003[0];
t41=int_v_p341-int_v_r31;
t42=t41*int_v_list002[0];
t43=t42+t36;
t36=t4*t43;
t42=t35*int_v_list002[0];
t44=t41*int_v_list001[0];
t45=t44+t42;
t42=t6*t45;
t44=t42+t36;
t36=t1*t44;
t42=t35*t7;
t46=t41*t10;
t47=t46+t42;
t42=t13*t47;
t46=t42+t36;
t48=t35*t10;
t49=t41*t21;
t21=t49+t48;
t48=int_v_oo2zeta12*t21;
t49=t48+t46;
t46=t1*t43;
t50=t35*t24;
t24=t41*t7;
t51=t24+t50;
t24=t4*t51;
t50=t24+t46;
t24=t6*t47;
t52=t24+t50;
t24=t4*t52;
t50=t24+t49;
t24=t1*t45;
t49=t4*t47;
t53=t49+t24;
t49=t6*t21;
t54=t49+t53;
t49=t6*t54;
t53=t49+t50;
int_v_list220[33]=t53;
t49=t3*t27;
t50=t15+t49;
t49=t25*t29;
t55=t49+t50;
t49=t13*t55;
t50=t3*t29;
t56=t19+t50;
t50=t3*int_v_list001[0];
t57=t25*int_v_list000[0];
t58=t57+t50;
t50=t25*t58;
t57=t50+t56;
t50=int_v_oo2zeta12*t57;
t56=t50+t49;
t58=t3*int_v_list004[0];
t59=t25*int_v_list003[0];
t60=t59+t58;
t58=t3*t60;
t59=t23+t58;
t58=t25*t27;
t60=t58+t59;
t58=t4*t60;
t59=t6*t55;
t61=t59+t58;
t58=t4*t61;
t59=t58+t56;
t58=t4*t55;
t62=t6*t57;
t63=t62+t58;
t58=t6*t63;
t62=t58+t59;
int_v_list220[32]=t62;
t58=t3*t43;
t59=t25*t45;
t64=t59+t58;
t58=t13*t64;
t59=t3*t45;
t65=t35*int_v_list001[0];
t66=t41*int_v_list000[0];
t67=t66+t65;
t65=t25*t67;
t66=t65+t59;
t59=int_v_oo2zeta12*t66;
t65=t59+t58;
t68=t35*int_v_list004[0];
t69=t41*int_v_list003[0];
t70=t69+t68;
t68=t3*t70;
t3=t25*t43;
t25=t3+t68;
t3=t4*t25;
t68=t6*t64;
t69=t68+t3;
t3=t4*t69;
t68=t3+t65;
t3=t4*t64;
t65=t6*t66;
t71=t65+t3;
t3=t6*t71;
t65=t3+t68;
int_v_list220[31]=t65;
t3=t35*t43;
t68=t15+t3;
t3=t41*t45;
t15=t3+t68;
t3=t13*t15;
t13=t35*t45;
t68=t19+t13;
t13=t41*t67;
t19=t13+t68;
t13=int_v_oo2zeta12*t19;
t67=t13+t3;
t68=t35*t70;
t35=t23+t68;
t23=t41*t43;
t41=t23+t35;
t23=t4*t41;
t35=t6*t15;
t68=t35+t23;
t23=t4*t68;
t35=t23+t67;
t23=t4*t15;
t4=t6*t19;
t70=t4+t23;
t4=t6*t70;
t6=t4+t35;
int_v_list220[30]=t6;
t4=int_v_W2-int_v_p122;
t23=t4*t17;
t35=int_v_p122-int_v_r12;
t72=t35*t18;
t73=t72+t23;
int_v_list220[29]=t73;
t23=t1*t11;
t11=t4*t38;
t72=t11+t23;
t11=t35*t40;
t74=t11+t72;
int_v_list220[28]=t74;
t11=t4*t52;
t72=t35*t54;
t75=t72+t11;
int_v_list220[27]=t75;
t11=t9*t28;
t28=t4*t61;
t72=t28+t11;
t11=t35*t63;
t28=t11+t72;
int_v_list220[26]=t28;
t11=t4*t69;
t72=t36+t11;
t11=t35*t71;
t36=t11+t72;
int_v_list220[25]=t36;
t11=t4*t68;
t72=t35*t70;
t76=t72+t11;
int_v_list220[24]=t76;
t11=int_v_W1-int_v_p121;
t72=t17*t11;
t17=int_v_p121-int_v_r11;
t77=t18*t17;
t18=t77+t72;
int_v_list220[23]=t18;
t72=t11*t38;
t38=t17*t40;
t40=t38+t72;
int_v_list220[22]=t40;
t38=t11*t52;
t52=t23+t38;
t23=t17*t54;
t38=t23+t52;
int_v_list220[21]=t38;
t23=t11*t61;
t52=t17*t63;
t54=t52+t23;
int_v_list220[20]=t54;
t23=t11*t69;
t52=t12+t23;
t12=t17*t71;
t23=t12+t52;
int_v_list220[19]=t23;
t12=t9*t44;
t44=t11*t68;
t52=t44+t12;
t12=t17*t70;
t44=t12+t52;
int_v_list220[18]=t44;
t12=t8+t14;
t8=t4*t5;
t14=t35*t16;
t52=t14+t8;
t8=t4*t52;
t14=t8+t12;
t8=t4*t16;
t52=t35*t20;
t61=t52+t8;
t8=t35*t61;
t52=t8+t14;
int_v_list220[17]=t52;
t8=t4*t7;
t14=t35*t10;
t61=t14+t8;
t8=t1*t61;
t14=t26+t8;
t8=t32+t14;
t14=t4*t37;
t61=t1*t7;
t63=t61+t14;
t14=t35*t31;
t68=t14+t63;
t14=t4*t68;
t63=t14+t8;
t8=t4*t31;
t14=t1*t10;
t68=t14+t8;
t8=t35*t34;
t69=t8+t68;
t8=t35*t69;
t68=t8+t63;
int_v_list220[16]=t68;
t8=t48+t42;
t63=t4*t51;
t69=t35*t47;
t70=t69+t63;
t63=t4*t70;
t69=t63+t8;
t8=t4*t47;
t63=t35*t21;
t70=t63+t8;
t8=t35*t70;
t63=t8+t69;
int_v_list220[15]=t63;
t8=t4*t27;
t69=t2+t8;
t8=t35*t29;
t70=t8+t69;
t8=t9*t70;
t69=t49+t8;
t8=t50+t69;
t49=t9*t27;
t50=t4*t60;
t69=t50+t49;
t49=t35*t55;
t50=t49+t69;
t49=t4*t50;
t50=t49+t8;
t8=t9*t29;
t49=t4*t55;
t69=t49+t8;
t8=t35*t57;
t49=t8+t69;
t8=t35*t49;
t49=t8+t50;
int_v_list220[14]=t49;
t8=t4*t43;
t50=t35*t45;
t69=t50+t8;
t8=t1*t69;
t50=t58+t8;
t8=t59+t50;
t50=t4*t25;
t69=t46+t50;
t46=t35*t64;
t50=t46+t69;
t46=t4*t50;
t50=t46+t8;
t8=t4*t64;
t46=t24+t8;
t8=t35*t66;
t24=t8+t46;
t8=t35*t24;
t24=t8+t50;
int_v_list220[13]=t24;
t8=t4*t41;
t46=t35*t15;
t50=t46+t8;
t8=t4*t50;
t46=t67+t8;
t8=t4*t15;
t50=t35*t19;
t67=t50+t8;
t8=t35*t67;
t50=t8+t46;
int_v_list220[12]=t50;
t8=t11*t5;
t5=t17*t16;
t46=t5+t8;
t5=t4*t46;
t8=t11*t16;
t16=t17*t20;
t20=t16+t8;
t8=t35*t20;
t16=t8+t5;
int_v_list220[11]=t16;
t5=t11*t37;
t8=t17*t31;
t37=t8+t5;
t5=t4*t37;
t8=t11*t7;
t7=t17*t10;
t10=t7+t8;
t7=t1*t10;
t8=t7+t5;
t5=t11*t31;
t10=t17*t34;
t31=t10+t5;
t5=t35*t31;
t10=t5+t8;
int_v_list220[10]=t10;
t5=t11*t51;
t8=t61+t5;
t5=t17*t47;
t34=t5+t8;
t5=t4*t34;
t8=t11*t47;
t47=t14+t8;
t8=t17*t21;
t14=t8+t47;
t8=t35*t14;
t21=t8+t5;
int_v_list220[9]=t21;
t5=t11*t27;
t8=t17*t29;
t27=t8+t5;
t5=t9*t27;
t8=t11*t60;
t29=t17*t55;
t47=t29+t8;
t8=t4*t47;
t29=t8+t5;
t5=t11*t55;
t8=t17*t57;
t51=t8+t5;
t5=t35*t51;
t8=t5+t29;
int_v_list220[8]=t8;
t5=t11*t43;
t29=t2+t5;
t2=t17*t45;
t5=t2+t29;
t2=t1*t5;
t29=t11*t25;
t25=t30+t29;
t29=t17*t64;
t30=t29+t25;
t25=t4*t30;
t29=t25+t2;
t2=t11*t64;
t25=t33+t2;
t2=t17*t66;
t33=t2+t25;
t2=t35*t33;
t25=t2+t29;
int_v_list220[7]=t25;
t2=t9*t43;
t29=t11*t41;
t41=t29+t2;
t2=t17*t15;
t29=t2+t41;
t2=t4*t29;
t4=t9*t45;
t41=t11*t15;
t15=t41+t4;
t4=t17*t19;
t19=t4+t15;
t4=t35*t19;
t15=t4+t2;
int_v_list220[6]=t15;
t2=t11*t46;
t4=t12+t2;
t2=t17*t20;
t12=t2+t4;
int_v_list220[5]=t12;
t2=t32+t26;
t4=t11*t37;
t20=t4+t2;
t2=t17*t31;
t4=t2+t20;
int_v_list220[4]=t4;
t2=t42+t7;
t7=t48+t2;
t2=t11*t34;
t20=t2+t7;
t2=t17*t14;
t7=t2+t20;
int_v_list220[3]=t7;
t2=t11*t47;
t14=t56+t2;
t2=t17*t51;
t20=t2+t14;
int_v_list220[2]=t20;
t2=t1*t27;
t1=t58+t2;
t2=t59+t1;
t1=t11*t30;
t14=t1+t2;
t1=t17*t33;
t2=t1+t14;
int_v_list220[1]=t2;
t1=t9*t5;
t5=t3+t1;
t1=t13+t5;
t3=t11*t29;
t5=t3+t1;
t1=t17*t19;
t3=t1+t5;
int_v_list220[0]=t3;
return 1;}
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i2222AB.cc����������������������������������������������������0000644�0013352�0000144�00000014213�07713556646�020333� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i2222eAB(){
/* the cost is 285 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
t1=0.5*int_v_ooze;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
t3=int_v_W0-int_v_p340;
double*restrictxx int_v_list003=int_v_list00[3];
t4=t3*int_v_list003[0];
t5=int_v_p340-int_v_r30;
t6=t5*int_v_list002[0];
t7=t6+t4;
t4=int_v_W0-int_v_p120;
t6=t4*t7;
t8=t6+t2;
t6=int_v_ooze*2;
t9=0.5*t6;
t6=t9*t8;
t10=int_v_zeta12*int_v_ooze;
t11=int_v_oo2zeta34*t10;
t10=t11*(-1);
t11=t10*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t12=int_v_oo2zeta34*int_v_list001[0];
t13=t12+t11;
t11=t3*t7;
t12=t11+t13;
t11=t3*int_v_list002[0];
t14=t5*int_v_list001[0];
t15=t14+t11;
t11=t5*t15;
t14=t11+t12;
t11=int_v_zeta34*int_v_ooze;
t12=int_v_oo2zeta12*t11;
t11=(-1)*t12;
t12=t11*t14;
t14=t12+t6;
t6=t10*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t16=int_v_oo2zeta34*int_v_list000[0];
t17=t16+t6;
t6=t3*t15;
t16=t6+t17;
t6=t3*int_v_list001[0];
t18=t5*int_v_list000[0];
t19=t18+t6;
t6=t5*t19;
t18=t6+t16;
t6=int_v_oo2zeta12*t18;
t16=t6+t14;
t14=t9*t7;
t18=t10*int_v_list003[0];
t10=int_v_oo2zeta34*int_v_list002[0];
t20=t10+t18;
double*restrictxx int_v_list004=int_v_list00[4];
t10=t3*int_v_list004[0];
t18=t5*int_v_list003[0];
t21=t18+t10;
t10=t3*t21;
t3=t10+t20;
t10=t5*t7;
t5=t10+t3;
t3=t4*t5;
t10=t3+t14;
t3=t4*t10;
t14=t3+t16;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list22=int_v_list2[2];
double*restrictxx int_v_list220=int_v_list22[0];
int_v_list220[35]=t14;
t3=int_v_W2-int_v_p342;
t16=t3*int_v_list003[0];
t18=int_v_p342-int_v_r32;
t22=t18*int_v_list002[0];
t23=t22+t16;
t16=t4*t23;
t22=t1*t16;
t24=t3*t7;
t25=t18*t15;
t26=t25+t24;
t24=t11*t26;
t25=t24+t22;
t26=t3*t15;
t27=t18*t19;
t28=t27+t26;
t26=int_v_oo2zeta12*t28;
t27=t26+t25;
t25=t1*t23;
t28=t3*t21;
t29=t18*t7;
t30=t29+t28;
t28=t4*t30;
t29=t28+t25;
t28=t4*t29;
t31=t28+t27;
int_v_list220[34]=t31;
t27=int_v_W1-int_v_p341;
t28=t27*int_v_list003[0];
t32=int_v_p341-int_v_r31;
t33=t32*int_v_list002[0];
t34=t33+t28;
t28=t4*t34;
t33=t1*t28;
t35=t27*t7;
t36=t32*t15;
t37=t36+t35;
t35=t11*t37;
t36=t35+t33;
t37=t27*t15;
t15=t32*t19;
t19=t15+t37;
t15=int_v_oo2zeta12*t19;
t19=t15+t36;
t36=t1*t34;
t37=t27*t21;
t21=t32*t7;
t38=t21+t37;
t21=t4*t38;
t37=t21+t36;
t21=t4*t37;
t39=t21+t19;
int_v_list220[33]=t39;
t19=t3*t23;
t21=t13+t19;
t19=t3*int_v_list002[0];
t40=t18*int_v_list001[0];
t41=t40+t19;
t19=t18*t41;
t40=t19+t21;
t19=t11*t40;
t21=t3*t41;
t40=t17+t21;
t21=t3*int_v_list001[0];
t41=t18*int_v_list000[0];
t42=t41+t21;
t21=t18*t42;
t41=t21+t40;
t21=int_v_oo2zeta12*t41;
t40=t21+t19;
t41=t3*int_v_list004[0];
t42=t18*int_v_list003[0];
t43=t42+t41;
t41=t3*t43;
t42=t20+t41;
t41=t18*t23;
t43=t41+t42;
t41=t4*t43;
t42=t4*t41;
t44=t42+t40;
int_v_list220[32]=t44;
t42=t3*t34;
t45=t27*int_v_list002[0];
t46=t32*int_v_list001[0];
t47=t46+t45;
t45=t18*t47;
t46=t45+t42;
t42=t11*t46;
t45=t3*t47;
t46=t27*int_v_list001[0];
t48=t32*int_v_list000[0];
t49=t48+t46;
t46=t18*t49;
t48=t46+t45;
t45=int_v_oo2zeta12*t48;
t46=t45+t42;
t48=t27*int_v_list004[0];
t50=t32*int_v_list003[0];
t51=t50+t48;
t48=t3*t51;
t3=t18*t34;
t18=t3+t48;
t3=t4*t18;
t48=t4*t3;
t50=t48+t46;
int_v_list220[31]=t50;
t46=t27*t34;
t48=t13+t46;
t13=t32*t47;
t46=t13+t48;
t13=t11*t46;
t11=t27*t47;
t46=t17+t11;
t11=t32*t49;
t17=t11+t46;
t11=int_v_oo2zeta12*t17;
t17=t11+t13;
t46=t27*t51;
t27=t20+t46;
t20=t32*t34;
t32=t20+t27;
t20=t4*t32;
t27=t4*t20;
t4=t27+t17;
int_v_list220[30]=t4;
t27=int_v_W2-int_v_p122;
t46=t27*t10;
int_v_list220[29]=t46;
t47=t1*t8;
t8=t27*t29;
t48=t8+t47;
int_v_list220[28]=t48;
t8=t27*t37;
int_v_list220[27]=t8;
t49=t9*t16;
t16=t27*t41;
t51=t16+t49;
int_v_list220[26]=t51;
t16=t27*t3;
t49=t33+t16;
int_v_list220[25]=t49;
t16=t27*t20;
int_v_list220[24]=t16;
t33=int_v_W1-int_v_p121;
t52=t10*t33;
int_v_list220[23]=t52;
t10=t33*t29;
int_v_list220[22]=t10;
t29=t33*t37;
t37=t47+t29;
int_v_list220[21]=t37;
t29=t33*t41;
int_v_list220[20]=t29;
t41=t33*t3;
t3=t22+t41;
int_v_list220[19]=t3;
t22=t9*t28;
t28=t33*t20;
t20=t28+t22;
int_v_list220[18]=t20;
t22=t6+t12;
t6=t27*t5;
t12=t27*t6;
t6=t12+t22;
int_v_list220[17]=t6;
t12=t27*t7;
t28=t1*t12;
t12=t24+t28;
t28=t26+t12;
t12=t27*t30;
t41=t1*t7;
t47=t41+t12;
t12=t27*t47;
t47=t12+t28;
int_v_list220[16]=t47;
t12=t15+t35;
t28=t27*t38;
t53=t27*t28;
t28=t53+t12;
int_v_list220[15]=t28;
t12=t27*t23;
t53=t2+t12;
t12=t9*t53;
t53=t19+t12;
t12=t21+t53;
t19=t9*t23;
t21=t27*t43;
t53=t21+t19;
t19=t27*t53;
t21=t19+t12;
int_v_list220[14]=t21;
t12=t27*t34;
t19=t1*t12;
t12=t42+t19;
t19=t45+t12;
t12=t27*t18;
t53=t36+t12;
t12=t27*t53;
t36=t12+t19;
int_v_list220[13]=t36;
t12=t27*t32;
t19=t27*t12;
t12=t17+t19;
int_v_list220[12]=t12;
t17=t33*t5;
t5=t27*t17;
int_v_list220[11]=t5;
t19=t33*t30;
t30=t27*t19;
t53=t33*t7;
t7=t1*t53;
t53=t7+t30;
int_v_list220[10]=t53;
t30=t33*t38;
t38=t41+t30;
t30=t27*t38;
int_v_list220[9]=t30;
t41=t33*t23;
t23=t9*t41;
t54=t33*t43;
t43=t27*t54;
t55=t43+t23;
int_v_list220[8]=t55;
t23=t33*t34;
t43=t2+t23;
t2=t1*t43;
t23=t33*t18;
t18=t25+t23;
t23=t27*t18;
t25=t23+t2;
int_v_list220[7]=t25;
t2=t9*t34;
t23=t33*t32;
t32=t23+t2;
t2=t27*t32;
int_v_list220[6]=t2;
t23=t33*t17;
t17=t22+t23;
int_v_list220[5]=t17;
t22=t26+t24;
t23=t33*t19;
t19=t23+t22;
int_v_list220[4]=t19;
t22=t35+t7;
t7=t15+t22;
t15=t33*t38;
t22=t15+t7;
int_v_list220[3]=t22;
t7=t33*t54;
t15=t40+t7;
int_v_list220[2]=t15;
t7=t1*t41;
t1=t42+t7;
t7=t45+t1;
t1=t33*t18;
t18=t1+t7;
int_v_list220[1]=t18;
t1=t9*t43;
t7=t13+t1;
t1=t11+t7;
t7=t33*t32;
t9=t7+t1;
int_v_list220[0]=t9;
return 1;}
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i2300.cc������������������������������������������������������0000644�0013352�0000144�00000006447�07713556646�020137� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i2300(){
/* the cost is 140 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
t3=int_v_p120-int_v_r10;
double*restrictxx int_v_list001=int_v_list00[1];
t4=t3*int_v_list001[0];
t5=t4+t2;
t2=int_v_ooze*2;
t4=int_v_zeta34*t2;
t2=int_v_oo2zeta12*t4;
t4=(-1)*t2;
t2=t4*t5;
t6=t1*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t7=t3*int_v_list000[0];
t8=t7+t6;
t6=int_v_oo2zeta12*2;
t7=t6*t8;
t9=t7+t2;
t2=int_v_zeta34*int_v_ooze;
t7=int_v_oo2zeta12*t2;
t2=(-1)*t7;
t7=t2*int_v_list002[0];
t10=int_v_oo2zeta12*int_v_list001[0];
t11=t10+t7;
double*restrictxx int_v_list003=int_v_list00[3];
t7=t1*int_v_list003[0];
t10=t3*int_v_list002[0];
t12=t10+t7;
t7=t1*t12;
t10=t7+t11;
t7=t3*t5;
t13=t7+t10;
t7=t1*t13;
t10=t7+t9;
t7=t2*int_v_list001[0];
t9=int_v_oo2zeta12*int_v_list000[0];
t14=t9+t7;
t7=t1*t5;
t1=t7+t14;
t7=t3*t8;
t9=t7+t1;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list20=int_v_list2[0];
double*restrictxx int_v_list200=int_v_list20[0];
int_v_list200[5]=t9;
t1=t3*t9;
t3=t1+t10;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list30=int_v_list3[0];
double*restrictxx int_v_list300=int_v_list30[0];
int_v_list300[9]=t3;
t1=int_v_W2-int_v_p122;
t7=t1*t13;
t10=int_v_p122-int_v_r12;
t15=t10*t9;
t16=t15+t7;
int_v_list300[8]=t16;
t7=int_v_W1-int_v_p121;
t15=t13*t7;
t13=int_v_p121-int_v_r11;
t17=t13*t9;
t9=t17+t15;
int_v_list300[7]=t9;
t15=t2*t5;
t17=int_v_oo2zeta12*t8;
t18=t17+t15;
t15=t1*t12;
t17=t10*t5;
t19=t17+t15;
t15=t1*t19;
t17=t15+t18;
t15=t1*t5;
t19=t10*t8;
t20=t19+t15;
int_v_list200[4]=t20;
t15=t10*t20;
t19=t15+t17;
int_v_list300[6]=t19;
t15=t7*t12;
t12=t13*t5;
t17=t12+t15;
t12=t1*t17;
t15=t7*t5;
t5=t13*t8;
t8=t5+t15;
int_v_list200[3]=t8;
t5=t10*t8;
t15=t5+t12;
int_v_list300[5]=t15;
t5=t7*t17;
t12=t18+t5;
t5=t13*t8;
t8=t5+t12;
int_v_list300[4]=t8;
t5=t1*int_v_list002[0];
t12=t10*int_v_list001[0];
t17=t12+t5;
t5=t4*t17;
t12=t1*int_v_list001[0];
t18=t10*int_v_list000[0];
t20=t18+t12;
t12=t6*t20;
t18=t12+t5;
t5=t1*int_v_list003[0];
t12=t10*int_v_list002[0];
t21=t12+t5;
t5=t1*t21;
t12=t11+t5;
t5=t10*t17;
t21=t5+t12;
t5=t1*t21;
t12=t5+t18;
t5=t1*t17;
t17=t14+t5;
t5=t10*t20;
t18=t5+t17;
int_v_list200[2]=t18;
t5=t10*t18;
t17=t5+t12;
int_v_list300[3]=t17;
t5=t7*int_v_list002[0];
t12=t13*int_v_list001[0];
t18=t12+t5;
t5=t2*t18;
t2=t7*int_v_list001[0];
t12=t13*int_v_list000[0];
t20=t12+t2;
t2=int_v_oo2zeta12*t20;
t12=t2+t5;
t2=t7*int_v_list003[0];
t5=t13*int_v_list002[0];
t21=t5+t2;
t2=t1*t21;
t5=t10*t18;
t22=t5+t2;
t2=t1*t22;
t5=t2+t12;
t2=t1*t18;
t12=t10*t20;
t22=t12+t2;
int_v_list200[1]=t22;
t2=t10*t22;
t12=t2+t5;
int_v_list300[2]=t12;
t2=t7*t21;
t5=t11+t2;
t2=t13*t18;
t11=t2+t5;
t2=t1*t11;
t1=t7*t18;
t5=t14+t1;
t1=t13*t20;
t14=t1+t5;
int_v_list200[0]=t14;
t1=t10*t14;
t5=t1+t2;
int_v_list300[1]=t5;
t1=t4*t18;
t2=t6*t20;
t4=t2+t1;
t1=t7*t11;
t2=t1+t4;
t1=t13*t14;
t4=t1+t2;
int_v_list300[0]=t4;
return 1;}
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i2300AB.cc����������������������������������������������������0000644�0013352�0000144�00000004645�07713556646�020340� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i2300eAB(){
/* the cost is 75 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
t3=int_v_ooze*2;
t4=int_v_zeta34*t3;
t3=int_v_oo2zeta12*t4;
t4=(-1)*t3;
t3=t4*t2;
double*restrictxx int_v_list001=int_v_list00[1];
t5=t1*int_v_list001[0];
t6=int_v_oo2zeta12*2;
t7=t6*t5;
t8=t7+t3;
t3=int_v_zeta34*int_v_ooze;
t7=int_v_oo2zeta12*t3;
t3=(-1)*t7;
t7=t3*int_v_list002[0];
t9=int_v_oo2zeta12*int_v_list001[0];
t10=t9+t7;
double*restrictxx int_v_list003=int_v_list00[3];
t7=t1*int_v_list003[0];
t9=t1*t7;
t11=t9+t10;
t9=t1*t11;
t12=t9+t8;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list30=int_v_list3[0];
double*restrictxx int_v_list300=int_v_list30[0];
int_v_list300[9]=t12;
t8=int_v_W2-int_v_p122;
t9=t8*t11;
int_v_list300[8]=t9;
t13=int_v_W1-int_v_p121;
t14=t11*t13;
int_v_list300[7]=t14;
t11=t3*t2;
t15=int_v_oo2zeta12*t5;
t5=t15+t11;
t11=t8*t7;
t15=t8*t11;
t11=t15+t5;
int_v_list300[6]=t11;
t15=t13*t7;
t7=t8*t15;
int_v_list300[5]=t7;
t16=t13*t15;
t15=t5+t16;
int_v_list300[4]=t15;
t5=t8*int_v_list002[0];
t16=t4*t5;
t17=t8*int_v_list001[0];
t18=t6*t17;
t17=t18+t16;
t16=t8*int_v_list003[0];
t18=t8*t16;
t16=t10+t18;
t18=t8*t16;
t16=t18+t17;
int_v_list300[3]=t16;
t17=t13*int_v_list002[0];
t18=t3*t17;
t19=t13*int_v_list001[0];
t20=int_v_oo2zeta12*t19;
t21=t20+t18;
t18=t13*int_v_list003[0];
t20=t8*t18;
t22=t8*t20;
t20=t22+t21;
int_v_list300[2]=t20;
t21=t13*t18;
t18=t10+t21;
t10=t8*t18;
int_v_list300[1]=t10;
t21=t4*t17;
t4=t6*t19;
t6=t4+t21;
t4=t13*t18;
t18=t4+t6;
int_v_list300[0]=t18;
t4=t3*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t3=int_v_oo2zeta12*int_v_list000[0];
t6=t3+t4;
t3=t1*t2;
t1=t3+t6;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list20=int_v_list2[0];
double*restrictxx int_v_list200=int_v_list20[0];
int_v_list200[5]=t1;
t3=t8*t2;
int_v_list200[4]=t3;
t4=t13*t2;
int_v_list200[3]=t4;
t2=t8*t5;
t5=t6+t2;
int_v_list200[2]=t5;
t2=t8*t17;
int_v_list200[1]=t2;
t8=t13*t17;
t13=t6+t8;
int_v_list200[0]=t13;
return 1;}
�������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i2301.cc������������������������������������������������������0000644�0013352�0000144�00000025701�07713556646�020132� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i2301(){
/* the cost is 559 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
t1=int_v_zeta34*int_v_ooze;
t2=int_v_oo2zeta12*t1;
t1=(-1)*t2;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t3=int_v_oo2zeta12*int_v_list001[0];
t4=t3+t2;
t2=int_v_W0-int_v_p120;
double*restrictxx int_v_list003=int_v_list00[3];
t3=t2*int_v_list003[0];
t5=int_v_p120-int_v_r10;
t6=t5*int_v_list002[0];
t7=t6+t3;
t3=t2*t7;
t6=t3+t4;
t3=t2*int_v_list002[0];
t8=t5*int_v_list001[0];
t9=t8+t3;
t3=t5*t9;
t8=t3+t6;
t3=0.5*int_v_ooze;
t6=t3*t8;
t10=t3*int_v_list002[0];
t11=int_v_W0-int_v_p340;
t12=t11*int_v_list003[0];
t13=int_v_p340-int_v_r30;
t14=t13*int_v_list002[0];
t15=t14+t12;
t12=t2*t15;
t14=t12+t10;
t12=t11*int_v_list002[0];
t16=t13*int_v_list001[0];
t17=t16+t12;
t12=t5*t17;
t16=t12+t14;
t12=2*int_v_ooze;
t14=int_v_zeta34*t12;
t18=int_v_oo2zeta12*t14;
t14=(-1)*t18;
t18=t14*t16;
t19=t18+t6;
t18=t3*int_v_list001[0];
t20=t2*t17;
t21=t20+t18;
t20=t11*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t22=t13*int_v_list000[0];
t23=t22+t20;
t20=t5*t23;
t22=t20+t21;
t20=int_v_oo2zeta12*2;
t21=t20*t22;
t24=t21+t19;
t19=t3*t7;
t21=t1*t15;
t25=t21+t19;
t26=int_v_oo2zeta12*t17;
t27=t26+t25;
t25=t3*int_v_list003[0];
double*restrictxx int_v_list004=int_v_list00[4];
t28=t11*int_v_list004[0];
t29=t13*int_v_list003[0];
t30=t29+t28;
t28=t2*t30;
t29=t28+t25;
t28=t5*t15;
t31=t28+t29;
t28=t2*t31;
t29=t28+t27;
t27=t5*t16;
t28=t27+t29;
t27=t2*t28;
t29=t27+t24;
t24=t12*0.5;
t12=t24*t9;
t27=t11*t8;
t32=t27+t12;
t12=t1*int_v_list001[0];
t27=int_v_oo2zeta12*int_v_list000[0];
t33=t27+t12;
t12=t2*t9;
t27=t12+t33;
t12=t2*int_v_list001[0];
t34=t5*int_v_list000[0];
t35=t34+t12;
t12=t5*t35;
t34=t12+t27;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list20=int_v_list2[0];
double*restrictxx int_v_list200=int_v_list20[0];
int_v_list200[5]=t34;
t12=t13*t34;
t27=t12+t32;
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t27;
t12=t5*t27;
t32=t12+t29;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list31=int_v_list3[1];
double*restrictxx int_v_list310=int_v_list31[0];
int_v_list310[29]=t32;
t12=int_v_W2-int_v_p342;
t29=t12*int_v_list003[0];
t36=int_v_p342-int_v_r32;
t37=t36*int_v_list002[0];
t38=t37+t29;
t29=t2*t38;
t37=t12*int_v_list002[0];
t39=t36*int_v_list001[0];
t40=t39+t37;
t37=t5*t40;
t39=t37+t29;
t29=t14*t39;
t37=t2*t40;
t41=t12*int_v_list001[0];
t42=t36*int_v_list000[0];
t43=t42+t41;
t41=t5*t43;
t42=t41+t37;
t37=t20*t42;
t41=t37+t29;
t29=t1*t38;
t37=int_v_oo2zeta12*t40;
t44=t37+t29;
t29=t12*int_v_list004[0];
t37=t36*int_v_list003[0];
t45=t37+t29;
t29=t2*t45;
t37=t5*t38;
t46=t37+t29;
t29=t2*t46;
t37=t29+t44;
t29=t5*t39;
t47=t29+t37;
t29=t2*t47;
t37=t29+t41;
t29=t12*t8;
t41=t36*t34;
t48=t41+t29;
int_v_list210[16]=t48;
t29=t5*t48;
t41=t29+t37;
int_v_list310[28]=t41;
t29=int_v_W1-int_v_p341;
t37=t29*int_v_list003[0];
t49=int_v_p341-int_v_r31;
t50=t49*int_v_list002[0];
t51=t50+t37;
t37=t2*t51;
t50=t29*int_v_list002[0];
t52=t49*int_v_list001[0];
t53=t52+t50;
t50=t5*t53;
t52=t50+t37;
t37=t14*t52;
t50=t2*t53;
t54=t29*int_v_list001[0];
t55=t49*int_v_list000[0];
t56=t55+t54;
t54=t5*t56;
t55=t54+t50;
t50=t20*t55;
t54=t50+t37;
t37=t1*t51;
t50=int_v_oo2zeta12*t53;
t57=t50+t37;
t58=t29*int_v_list004[0];
t59=t49*int_v_list003[0];
t60=t59+t58;
t58=t2*t60;
t59=t5*t51;
t61=t59+t58;
t58=t2*t61;
t59=t58+t57;
t57=t5*t52;
t58=t57+t59;
t57=t2*t58;
t59=t57+t54;
t54=t29*t8;
t57=t49*t34;
t62=t57+t54;
int_v_list210[15]=t62;
t54=t5*t62;
t57=t54+t59;
int_v_list310[27]=t57;
t54=int_v_W2-int_v_p122;
t59=t54*t28;
t63=int_v_p122-int_v_r12;
t64=t63*t27;
t65=t64+t59;
int_v_list310[26]=t65;
t59=t54*t47;
t64=t6+t59;
t59=t63*t48;
t66=t59+t64;
int_v_list310[25]=t66;
t59=t54*t58;
t64=t63*t62;
t67=t64+t59;
int_v_list310[24]=t67;
t59=int_v_W1-int_v_p121;
t64=t28*t59;
t28=int_v_p121-int_v_r11;
t68=t28*t27;
t27=t68+t64;
int_v_list310[23]=t27;
t64=t59*t47;
t47=t28*t48;
t48=t47+t64;
int_v_list310[22]=t48;
t47=t59*t58;
t58=t6+t47;
t6=t28*t62;
t47=t6+t58;
int_v_list310[21]=t47;
t6=t1*t16;
t58=int_v_oo2zeta12*t22;
t62=t58+t6;
t6=t54*t31;
t58=t63*t16;
t64=t58+t6;
t6=t54*t64;
t58=t6+t62;
t6=t54*t16;
t64=t63*t22;
t68=t64+t6;
int_v_list210[14]=t68;
t6=t63*t68;
t64=t6+t58;
int_v_list310[20]=t64;
t6=t54*t7;
t58=t63*t9;
t68=t58+t6;
t6=t3*t68;
t58=t1*t39;
t69=t58+t6;
t6=int_v_oo2zeta12*t42;
t70=t6+t69;
t69=t54*t46;
t71=t19+t69;
t69=t63*t39;
t72=t69+t71;
t69=t54*t72;
t71=t69+t70;
t69=t54*t39;
t70=t3*t9;
t72=t70+t69;
t69=t63*t42;
t73=t69+t72;
int_v_list210[13]=t73;
t69=t63*t73;
t72=t69+t71;
int_v_list310[19]=t72;
t69=t1*t52;
t71=int_v_oo2zeta12*t55;
t73=t71+t69;
t74=t54*t61;
t75=t63*t52;
t76=t75+t74;
t74=t54*t76;
t75=t74+t73;
t73=t54*t52;
t74=t63*t55;
t76=t74+t73;
int_v_list210[12]=t76;
t73=t63*t76;
t74=t73+t75;
int_v_list310[18]=t74;
t73=t59*t31;
t31=t28*t16;
t75=t31+t73;
t31=t54*t75;
t73=t59*t16;
t16=t28*t22;
t22=t16+t73;
int_v_list210[11]=t22;
t16=t63*t22;
t73=t16+t31;
int_v_list310[17]=t73;
t16=t59*t7;
t7=t28*t9;
t31=t7+t16;
t7=t3*t31;
t16=t59*t46;
t46=t28*t39;
t76=t46+t16;
t16=t54*t76;
t46=t16+t7;
t16=t59*t39;
t39=t28*t42;
t42=t39+t16;
int_v_list210[10]=t42;
t16=t63*t42;
t39=t16+t46;
int_v_list310[16]=t39;
t16=t59*t61;
t46=t19+t16;
t16=t28*t52;
t19=t16+t46;
t16=t54*t19;
t46=t59*t52;
t52=t70+t46;
t46=t28*t55;
t55=t46+t52;
int_v_list210[9]=t55;
t46=t63*t55;
t52=t46+t16;
int_v_list310[15]=t52;
t16=t59*t75;
t46=t62+t16;
t16=t28*t22;
t22=t16+t46;
int_v_list310[14]=t22;
t16=t6+t58;
t6=t59*t76;
t46=t6+t16;
t6=t28*t42;
t16=t6+t46;
int_v_list310[13]=t16;
t6=t69+t7;
t7=t71+t6;
t6=t59*t19;
t19=t6+t7;
t6=t28*t55;
t7=t6+t19;
int_v_list310[12]=t7;
t6=t54*int_v_list003[0];
t19=t63*int_v_list002[0];
t42=t19+t6;
t6=t14*t42;
t19=t54*int_v_list002[0];
t46=t63*int_v_list001[0];
t55=t46+t19;
t19=t20*t55;
t46=t19+t6;
t6=t54*int_v_list004[0];
t19=t63*int_v_list003[0];
t58=t19+t6;
t6=t54*t58;
t19=t1*int_v_list003[0];
t58=int_v_oo2zeta12*int_v_list002[0];
t61=t58+t19;
t19=t61+t6;
t6=t63*t42;
t58=t6+t19;
t6=t54*t58;
t19=t6+t46;
t6=t54*t42;
t42=t4+t6;
t6=t63*t55;
t46=t6+t42;
t6=t63*t46;
t42=t6+t19;
t6=t11*t42;
t19=t14*t55;
t58=t54*int_v_list001[0];
t61=t63*int_v_list000[0];
t62=t61+t58;
t58=t20*t62;
t61=t58+t19;
t19=t54*t46;
t58=t19+t61;
t19=t54*t55;
t61=t33+t19;
t19=t63*t62;
t62=t19+t61;
int_v_list200[2]=t62;
t19=t63*t62;
t61=t19+t58;
double**restrictxx int_v_list30=int_v_list3[0];
double*restrictxx int_v_list300=int_v_list30[0];
int_v_list300[3]=t61;
t19=t13*t61;
t58=t19+t6;
int_v_list310[11]=t58;
t6=3*int_v_ooze;
t19=t6*0.5;
t6=t19*t46;
t19=t12*t42;
t69=t19+t6;
t6=t36*t61;
t19=t6+t69;
int_v_list310[10]=t19;
t6=t29*t42;
t42=t49*t61;
t61=t42+t6;
int_v_list310[9]=t61;
t6=t59*t15;
t42=t28*t17;
t69=t42+t6;
t6=t1*t69;
t42=t59*t17;
t17=t28*t23;
t23=t17+t42;
t17=int_v_oo2zeta12*t23;
t42=t17+t6;
t6=t59*t30;
t17=t28*t15;
t15=t17+t6;
t6=t54*t15;
t17=t63*t69;
t30=t17+t6;
t6=t54*t30;
t17=t6+t42;
t6=t54*t69;
t30=t63*t23;
t42=t30+t6;
int_v_list210[5]=t42;
t6=t63*t42;
t30=t6+t17;
int_v_list310[8]=t30;
t6=t59*t38;
t17=t28*t40;
t42=t17+t6;
t6=t1*t42;
t17=t59*int_v_list003[0];
t70=t28*int_v_list002[0];
t71=t70+t17;
t17=t54*t71;
t70=t59*int_v_list002[0];
t75=t28*int_v_list001[0];
t76=t75+t70;
t70=t63*t76;
t75=t70+t17;
t17=t3*t75;
t70=t17+t6;
t6=t59*t40;
t17=t28*t43;
t40=t17+t6;
t6=int_v_oo2zeta12*t40;
t17=t6+t70;
t6=t59*t45;
t43=t28*t38;
t38=t43+t6;
t6=t54*t38;
t43=t3*t71;
t45=t43+t6;
t6=t63*t42;
t70=t6+t45;
t6=t54*t70;
t45=t6+t17;
t6=t54*t42;
t17=t3*t76;
t70=t17+t6;
t6=t63*t40;
t17=t6+t70;
int_v_list210[4]=t17;
t6=t63*t17;
t17=t6+t45;
int_v_list310[7]=t17;
t6=t59*t51;
t45=t10+t6;
t6=t28*t53;
t10=t6+t45;
t6=t1*t10;
t45=t59*t53;
t53=t18+t45;
t18=t28*t56;
t45=t18+t53;
t18=int_v_oo2zeta12*t45;
t53=t18+t6;
t6=t59*t60;
t18=t25+t6;
t6=t28*t51;
t25=t6+t18;
t6=t54*t25;
t18=t63*t10;
t51=t18+t6;
t6=t54*t51;
t18=t6+t53;
t6=t54*t10;
t51=t63*t45;
t53=t51+t6;
int_v_list210[3]=t53;
t6=t63*t53;
t51=t6+t18;
int_v_list310[6]=t51;
t6=t59*t15;
t15=t26+t21;
t18=t15+t6;
t6=t28*t69;
t15=t6+t18;
t6=t54*t15;
t18=t59*t71;
t21=t4+t18;
t4=t28*t76;
t18=t4+t21;
t4=t11*t18;
t21=t59*t76;
t26=t33+t21;
t21=t59*int_v_list001[0];
t33=t28*int_v_list000[0];
t53=t33+t21;
t21=t28*t53;
t33=t21+t26;
int_v_list200[0]=t33;
t21=t13*t33;
t26=t21+t4;
int_v_list210[2]=t26;
t4=t63*t26;
t21=t4+t6;
int_v_list310[5]=t21;
t4=t59*t38;
t6=t44+t4;
t4=t28*t42;
t38=t4+t6;
t4=t54*t38;
t6=t3*t18;
t3=t6+t4;
t4=t12*t18;
t44=t36*t33;
t56=t44+t4;
int_v_list210[1]=t56;
t4=t63*t56;
t44=t4+t3;
int_v_list310[4]=t44;
t3=t37+t43;
t4=t50+t3;
t3=t59*t25;
t25=t3+t4;
t3=t28*t10;
t4=t3+t25;
t3=t54*t4;
t25=t24*t76;
t37=t29*t18;
t43=t37+t25;
t25=t49*t33;
t37=t25+t43;
int_v_list210[0]=t37;
t25=t63*t37;
t43=t25+t3;
int_v_list310[3]=t43;
t3=t14*t69;
t25=t20*t23;
t23=t25+t3;
t3=t59*t15;
t15=t3+t23;
t3=t28*t26;
t23=t3+t15;
int_v_list310[2]=t23;
t3=t14*t42;
t15=t20*t40;
t25=t15+t3;
t3=t59*t38;
t15=t3+t25;
t3=t28*t56;
t25=t3+t15;
int_v_list310[1]=t25;
t3=t14*t10;
t10=t6+t3;
t3=t20*t45;
t6=t3+t10;
t3=t59*t4;
t4=t3+t6;
t3=t28*t37;
t6=t3+t4;
int_v_list310[0]=t6;
t3=t14*t9;
t4=t20*t35;
t10=t4+t3;
t3=t2*t8;
t2=t3+t10;
t3=t5*t34;
t4=t3+t2;
int_v_list300[9]=t4;
t2=t54*t8;
t3=t63*t34;
t5=t3+t2;
int_v_list300[8]=t5;
t2=t59*t8;
t3=t28*t34;
t8=t3+t2;
int_v_list300[7]=t8;
t2=t1*t9;
t3=int_v_oo2zeta12*t35;
t10=t3+t2;
t2=t54*t68;
t3=t2+t10;
t2=t54*t9;
t15=t63*t35;
t26=t15+t2;
int_v_list200[4]=t26;
t2=t63*t26;
t15=t2+t3;
int_v_list300[6]=t15;
t2=t54*t31;
t3=t59*t9;
t9=t28*t35;
t26=t9+t3;
int_v_list200[3]=t26;
t3=t63*t26;
t9=t3+t2;
int_v_list300[5]=t9;
t2=t59*t31;
t3=t10+t2;
t2=t28*t26;
t10=t2+t3;
int_v_list300[4]=t10;
t2=t1*t76;
t1=int_v_oo2zeta12*t53;
t3=t1+t2;
t1=t54*t75;
t2=t1+t3;
t1=t54*t76;
t3=t63*t53;
t26=t3+t1;
int_v_list200[1]=t26;
t1=t63*t26;
t3=t1+t2;
int_v_list300[2]=t3;
t1=t54*t18;
t2=t63*t33;
t26=t2+t1;
int_v_list300[1]=t26;
t1=t14*t76;
t2=t20*t53;
t14=t2+t1;
t1=t59*t18;
t2=t1+t14;
t1=t28*t33;
t14=t1+t2;
int_v_list300[0]=t14;
t1=t11*t46;
t2=t13*t62;
t11=t2+t1;
int_v_list210[8]=t11;
t1=t24*t55;
t2=t12*t46;
t12=t2+t1;
t1=t36*t62;
t2=t1+t12;
int_v_list210[7]=t2;
t1=t29*t46;
t12=t49*t62;
t13=t12+t1;
int_v_list210[6]=t13;
return 1;}
���������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i2301AB.cc����������������������������������������������������0000644�0013352�0000144�00000020760�07713556646�020335� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i2301eAB(){
/* the cost is 364 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
t1=int_v_zeta34*int_v_ooze;
t2=int_v_oo2zeta12*t1;
t1=(-1)*t2;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t3=int_v_oo2zeta12*int_v_list001[0];
t4=t3+t2;
t2=int_v_W0-int_v_p120;
double*restrictxx int_v_list003=int_v_list00[3];
t3=t2*int_v_list003[0];
t5=t2*t3;
t6=t5+t4;
t5=0.5*int_v_ooze;
t7=t5*t6;
t8=t5*int_v_list002[0];
t9=int_v_W0-int_v_p340;
t10=t9*int_v_list003[0];
t11=int_v_p340-int_v_r30;
t12=t11*int_v_list002[0];
t13=t12+t10;
t10=t2*t13;
t12=t10+t8;
t10=2*int_v_ooze;
t14=int_v_zeta34*t10;
t10=int_v_oo2zeta12*t14;
t14=(-1)*t10;
t10=t14*t12;
t15=t10+t7;
t10=t5*int_v_list001[0];
t16=t9*int_v_list002[0];
t17=t11*int_v_list001[0];
t18=t17+t16;
t16=t2*t18;
t17=t16+t10;
t16=int_v_oo2zeta12*2;
t19=t16*t17;
t20=t19+t15;
t15=t5*t3;
t19=t1*t13;
t21=t19+t15;
t22=int_v_oo2zeta12*t18;
t23=t22+t21;
t21=t5*int_v_list003[0];
double*restrictxx int_v_list004=int_v_list00[4];
t24=t9*int_v_list004[0];
t25=t11*int_v_list003[0];
t26=t25+t24;
t24=t2*t26;
t25=t24+t21;
t24=t2*t25;
t27=t24+t23;
t23=t2*t27;
t24=t23+t20;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list31=int_v_list3[1];
double*restrictxx int_v_list310=int_v_list31[0];
int_v_list310[29]=t24;
t20=int_v_W2-int_v_p342;
t23=t20*int_v_list003[0];
t28=int_v_p342-int_v_r32;
t29=t28*int_v_list002[0];
t30=t29+t23;
t23=t2*t30;
t29=t14*t23;
t31=t20*int_v_list002[0];
t32=t28*int_v_list001[0];
t33=t32+t31;
t31=t2*t33;
t32=t16*t31;
t34=t32+t29;
t29=t1*t30;
t32=int_v_oo2zeta12*t33;
t35=t32+t29;
t36=t20*int_v_list004[0];
t37=t28*int_v_list003[0];
t38=t37+t36;
t36=t2*t38;
t37=t2*t36;
t39=t37+t35;
t37=t2*t39;
t40=t37+t34;
int_v_list310[28]=t40;
t34=int_v_W1-int_v_p341;
t37=t34*int_v_list003[0];
t41=int_v_p341-int_v_r31;
t42=t41*int_v_list002[0];
t43=t42+t37;
t37=t2*t43;
t42=t14*t37;
t44=t34*int_v_list002[0];
t45=t41*int_v_list001[0];
t46=t45+t44;
t44=t2*t46;
t45=t16*t44;
t47=t45+t42;
t42=t1*t43;
t45=int_v_oo2zeta12*t46;
t48=t45+t42;
t49=t34*int_v_list004[0];
t50=t41*int_v_list003[0];
t51=t50+t49;
t49=t2*t51;
t50=t2*t49;
t52=t50+t48;
t50=t2*t52;
t53=t50+t47;
int_v_list310[27]=t53;
t47=int_v_W2-int_v_p122;
t50=t47*t27;
int_v_list310[26]=t50;
t54=t47*t39;
t55=t7+t54;
int_v_list310[25]=t55;
t54=t47*t52;
int_v_list310[24]=t54;
t56=int_v_W1-int_v_p121;
t57=t27*t56;
int_v_list310[23]=t57;
t27=t56*t39;
int_v_list310[22]=t27;
t39=t56*t52;
t52=t7+t39;
int_v_list310[21]=t52;
t7=t1*t12;
t39=int_v_oo2zeta12*t17;
t17=t39+t7;
t7=t47*t25;
t39=t47*t7;
t7=t39+t17;
int_v_list310[20]=t7;
t39=t47*t3;
t58=t5*t39;
t59=t1*t23;
t60=t59+t58;
t58=int_v_oo2zeta12*t31;
t31=t58+t60;
t60=t47*t36;
t61=t15+t60;
t60=t47*t61;
t61=t60+t31;
int_v_list310[19]=t61;
t31=t1*t37;
t60=int_v_oo2zeta12*t44;
t44=t60+t31;
t62=t47*t49;
t63=t47*t62;
t62=t63+t44;
int_v_list310[18]=t62;
t44=t56*t25;
t25=t47*t44;
int_v_list310[17]=t25;
t63=t56*t3;
t3=t5*t63;
t64=t56*t36;
t36=t47*t64;
t65=t36+t3;
int_v_list310[16]=t65;
t36=t56*t49;
t49=t15+t36;
t15=t47*t49;
int_v_list310[15]=t15;
t36=t56*t44;
t44=t17+t36;
int_v_list310[14]=t44;
t17=t58+t59;
t36=t56*t64;
t58=t36+t17;
int_v_list310[13]=t58;
t17=t31+t3;
t3=t60+t17;
t17=t56*t49;
t31=t17+t3;
int_v_list310[12]=t31;
t3=t47*t13;
t17=t14*t3;
t36=t47*t18;
t49=t16*t36;
t36=t49+t17;
t17=t22+t19;
t19=t47*t26;
t22=t47*t19;
t19=t22+t17;
t22=t47*t19;
t19=t22+t36;
int_v_list310[11]=t19;
t22=t47*t30;
t36=t8+t22;
t22=t14*t36;
t49=t47*int_v_list003[0];
t59=t47*t49;
t60=t4+t59;
t59=t5*t60;
t64=t59+t22;
t22=t47*t33;
t59=t10+t22;
t22=t16*t59;
t59=t22+t64;
t22=t5*t49;
t49=t29+t22;
t22=t32+t49;
t29=t47*t38;
t32=t21+t29;
t29=t47*t32;
t32=t29+t22;
t22=t47*t32;
t29=t22+t59;
int_v_list310[10]=t29;
t22=t47*t43;
t32=t14*t22;
t49=t47*t46;
t59=t16*t49;
t49=t59+t32;
t32=t47*t51;
t59=t47*t32;
t32=t48+t59;
t48=t47*t32;
t32=t48+t49;
int_v_list310[9]=t32;
t48=t56*t13;
t13=t1*t48;
t49=t56*t18;
t59=int_v_oo2zeta12*t49;
t64=t59+t13;
t13=t56*t26;
t26=t47*t13;
t59=t47*t26;
t26=t59+t64;
int_v_list310[8]=t26;
t59=t56*t30;
t30=t1*t59;
t64=t56*int_v_list003[0];
t66=t47*t64;
t67=t5*t66;
t68=t67+t30;
t30=t56*t33;
t67=int_v_oo2zeta12*t30;
t69=t67+t68;
t67=t56*t38;
t38=t47*t67;
t68=t5*t64;
t70=t68+t38;
t38=t47*t70;
t70=t38+t69;
int_v_list310[7]=t70;
t38=t56*t43;
t43=t8+t38;
t8=t1*t43;
t38=t56*t46;
t69=t10+t38;
t10=int_v_oo2zeta12*t69;
t38=t10+t8;
t8=t56*t51;
t10=t21+t8;
t8=t47*t10;
t21=t47*t8;
t8=t21+t38;
int_v_list310[6]=t8;
t21=t56*t13;
t13=t17+t21;
t17=t47*t13;
int_v_list310[5]=t17;
t21=t56*t67;
t38=t35+t21;
t21=t47*t38;
t35=t56*t64;
t51=t4+t35;
t4=t5*t51;
t35=t4+t21;
int_v_list310[4]=t35;
t21=t42+t68;
t42=t45+t21;
t21=t56*t10;
t10=t21+t42;
t21=t47*t10;
int_v_list310[3]=t21;
t42=t14*t48;
t45=t16*t49;
t49=t45+t42;
t42=t56*t13;
t13=t42+t49;
int_v_list310[2]=t13;
t42=t14*t59;
t45=t16*t30;
t30=t45+t42;
t42=t56*t38;
t38=t42+t30;
int_v_list310[1]=t38;
t30=t14*t43;
t42=t4+t30;
t4=t16*t69;
t30=t4+t42;
t4=t56*t10;
t10=t4+t30;
int_v_list310[0]=t10;
t4=t2*int_v_list002[0];
t30=t14*t4;
t42=t2*int_v_list001[0];
t45=t16*t42;
t49=t45+t30;
t30=t2*t6;
t45=t30+t49;
double**restrictxx int_v_list30=int_v_list3[0];
double*restrictxx int_v_list300=int_v_list30[0];
int_v_list300[9]=t45;
t30=t47*t6;
int_v_list300[8]=t30;
t49=t56*t6;
int_v_list300[7]=t49;
t6=t1*t4;
t64=int_v_oo2zeta12*t42;
t42=t64+t6;
t6=t47*t39;
t39=t6+t42;
int_v_list300[6]=t39;
t6=t47*t63;
int_v_list300[5]=t6;
t64=t56*t63;
t63=t42+t64;
int_v_list300[4]=t63;
t42=t47*int_v_list002[0];
t64=t14*t42;
t67=t47*int_v_list001[0];
t68=t16*t67;
t67=t68+t64;
t64=t47*t60;
t60=t64+t67;
int_v_list300[3]=t60;
t64=t56*int_v_list002[0];
t67=t1*t64;
t68=t56*int_v_list001[0];
t69=int_v_oo2zeta12*t68;
t71=t69+t67;
t67=t47*t66;
t66=t67+t71;
int_v_list300[2]=t66;
t67=t47*t51;
int_v_list300[1]=t67;
t69=t14*t64;
t14=t16*t68;
t16=t14+t69;
t14=t56*t51;
t51=t14+t16;
int_v_list300[0]=t51;
t14=t5*t4;
t16=t1*t18;
t18=t16+t14;
t68=t9*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t9=t11*int_v_list000[0];
t11=t9+t68;
t9=int_v_oo2zeta12*t11;
t11=t9+t18;
t18=t2*t12;
t68=t18+t11;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t68;
t11=t1*t33;
t18=t20*int_v_list001[0];
t20=t28*int_v_list000[0];
t28=t20+t18;
t18=int_v_oo2zeta12*t28;
t20=t18+t11;
t28=t2*t23;
t33=t28+t20;
int_v_list210[16]=t33;
t28=t1*t46;
t46=t34*int_v_list001[0];
t34=t41*int_v_list000[0];
t41=t34+t46;
t34=int_v_oo2zeta12*t41;
t41=t34+t28;
t46=t2*t37;
t69=t46+t41;
int_v_list210[15]=t69;
t46=t47*t12;
int_v_list210[14]=t46;
t71=t47*t23;
t72=t14+t71;
int_v_list210[13]=t72;
t71=t47*t37;
int_v_list210[12]=t71;
t73=t56*t12;
int_v_list210[11]=t73;
t12=t56*t23;
int_v_list210[10]=t12;
t23=t56*t37;
t37=t14+t23;
int_v_list210[9]=t37;
t14=t9+t16;
t9=t47*t3;
t3=t9+t14;
int_v_list210[8]=t3;
t9=t5*t42;
t16=t11+t9;
t9=t18+t16;
t11=t47*t36;
t16=t11+t9;
int_v_list210[7]=t16;
t9=t47*t22;
t11=t41+t9;
int_v_list210[6]=t11;
t9=t47*t48;
int_v_list210[5]=t9;
t18=t47*t59;
t22=t5*t64;
t5=t22+t18;
int_v_list210[4]=t5;
t18=t47*t43;
int_v_list210[3]=t18;
t23=t56*t48;
t36=t14+t23;
int_v_list210[2]=t36;
t14=t56*t59;
t23=t20+t14;
int_v_list210[1]=t23;
t14=t28+t22;
t20=t34+t14;
t14=t56*t43;
t22=t14+t20;
int_v_list210[0]=t22;
t14=t1*int_v_list001[0];
t1=int_v_oo2zeta12*int_v_list000[0];
t20=t1+t14;
t1=t2*t4;
t2=t1+t20;
double**restrictxx int_v_list20=int_v_list2[0];
double*restrictxx int_v_list200=int_v_list20[0];
int_v_list200[5]=t2;
t1=t47*t4;
int_v_list200[4]=t1;
t14=t56*t4;
int_v_list200[3]=t14;
t4=t47*t42;
t28=t20+t4;
int_v_list200[2]=t28;
t4=t47*t64;
int_v_list200[1]=t4;
t34=t56*t64;
t41=t20+t34;
int_v_list200[0]=t41;
return 1;}
����������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i2302.cc������������������������������������������������������0000644�0013352�0000144�00000071065�07713556646�020137� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i2302(){
/* the cost is 1572 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
double t125;
double t126;
double t127;
double t128;
double t129;
double t130;
double t131;
double t132;
double t133;
double t134;
double t135;
double t136;
double t137;
double t138;
double t139;
double t140;
double t141;
double t142;
double t143;
double t144;
double t145;
double t146;
double t147;
double t148;
double t149;
double t150;
double t151;
double t152;
double t153;
double t154;
double t155;
double t156;
double t157;
double t158;
double t159;
double t160;
double t161;
double t162;
double t163;
double t164;
double t165;
double t166;
double t167;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=int_v_p120-int_v_r10;
double*restrictxx int_v_list002=int_v_list00[2];
t4=t3*int_v_list002[0];
t5=t4+t2;
t2=0.5*int_v_ooze;
t4=t2*t5;
t6=int_v_W0-int_v_p340;
t7=t6*int_v_list003[0];
t8=int_v_p340-int_v_r30;
t9=t8*int_v_list002[0];
t10=t9+t7;
t7=int_v_zeta34*int_v_ooze;
t9=int_v_oo2zeta12*t7;
t7=(-1)*t9;
t9=t7*t10;
t11=t9+t4;
t12=t6*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t13=t8*int_v_list001[0];
t14=t13+t12;
t12=int_v_oo2zeta12*t14;
t13=t12+t11;
t11=t2*int_v_list003[0];
double*restrictxx int_v_list004=int_v_list00[4];
t15=t6*int_v_list004[0];
t16=t8*int_v_list003[0];
t17=t16+t15;
t15=t1*t17;
t16=t15+t11;
t15=t3*t10;
t18=t15+t16;
t15=t1*t18;
t16=t15+t13;
t13=t2*int_v_list002[0];
t15=t1*t10;
t19=t15+t13;
t15=t3*t14;
t20=t15+t19;
t15=t3*t20;
t19=t15+t16;
t15=int_v_ooze*2;
t16=0.5*t15;
t21=t16*t19;
t22=t16*t10;
t23=int_v_zeta12*int_v_ooze;
t24=int_v_oo2zeta34*t23;
t23=t24*(-1);
t24=t23*int_v_list003[0];
t25=int_v_oo2zeta34*int_v_list002[0];
t26=t25+t24;
t24=t6*t17;
t25=t24+t26;
t24=t8*t10;
t27=t24+t25;
t24=t1*t27;
t25=t24+t22;
t22=t23*int_v_list002[0];
t24=int_v_oo2zeta34*int_v_list001[0];
t28=t24+t22;
t22=t6*t10;
t24=t22+t28;
t22=t8*t14;
t29=t22+t24;
t22=t3*t29;
t24=t22+t25;
t22=int_v_zeta34*t15;
t15=int_v_oo2zeta12*t22;
t22=(-1)*t15;
t15=t22*t24;
t25=t15+t21;
t15=t16*t14;
t21=t1*t29;
t30=t21+t15;
t15=t23*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t21=int_v_oo2zeta34*int_v_list000[0];
t31=t21+t15;
t15=t6*t14;
t21=t15+t31;
t15=t6*int_v_list001[0];
t32=t8*int_v_list000[0];
t33=t32+t15;
t15=t8*t33;
t32=t15+t21;
t15=t3*t32;
t21=t15+t30;
t15=int_v_oo2zeta12*2;
t30=t15*t21;
t34=t30+t25;
t25=t16*t18;
t30=t7*t27;
t35=t30+t25;
t25=int_v_oo2zeta12*t29;
t36=t25+t35;
t35=t16*t17;
t37=t23*int_v_list004[0];
t23=int_v_oo2zeta34*int_v_list003[0];
t38=t23+t37;
double*restrictxx int_v_list005=int_v_list00[5];
t23=t6*int_v_list005[0];
t37=t8*int_v_list004[0];
t39=t37+t23;
t23=t6*t39;
t37=t23+t38;
t23=t8*t17;
t40=t23+t37;
t23=t1*t40;
t37=t23+t35;
t23=t3*t27;
t35=t23+t37;
t23=t1*t35;
t37=t23+t36;
t23=t3*t24;
t36=t23+t37;
t23=t1*t36;
t37=t23+t34;
t23=t16*t20;
t34=t7*t29;
t41=t34+t23;
t23=int_v_oo2zeta12*t32;
t42=t23+t41;
t41=t1*t24;
t43=t41+t42;
t41=t3*t21;
t42=t41+t43;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list22=int_v_list2[2];
double*restrictxx int_v_list220=int_v_list22[0];
int_v_list220[35]=t42;
t41=t3*t42;
t43=t41+t37;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list32=int_v_list3[2];
double*restrictxx int_v_list320=int_v_list32[0];
int_v_list320[59]=t43;
t37=int_v_W2-int_v_p342;
t41=t37*int_v_list003[0];
t44=int_v_p342-int_v_r32;
t45=t44*int_v_list002[0];
t46=t45+t41;
t41=t7*t46;
t45=t37*int_v_list002[0];
t47=t44*int_v_list001[0];
t48=t47+t45;
t45=int_v_oo2zeta12*t48;
t47=t45+t41;
t49=t37*int_v_list004[0];
t50=t44*int_v_list003[0];
t51=t50+t49;
t49=t1*t51;
t50=t3*t46;
t52=t50+t49;
t49=t1*t52;
t50=t49+t47;
t49=t1*t46;
t53=t3*t48;
t54=t53+t49;
t49=t3*t54;
t53=t49+t50;
t49=t2*t53;
t50=t37*t18;
t55=t44*t20;
t56=t55+t50;
t50=t22*t56;
t55=t50+t49;
t50=t37*t20;
t57=t2*int_v_list001[0];
t58=t1*t14;
t59=t58+t57;
t58=t3*t33;
t60=t58+t59;
t58=t44*t60;
t59=t58+t50;
t50=t15*t59;
t58=t50+t55;
t50=t2*t52;
t55=t37*t17;
t61=t44*t10;
t62=t61+t55;
t55=t7*t62;
t61=t55+t50;
t63=t37*t10;
t64=t44*t14;
t65=t64+t63;
t63=int_v_oo2zeta12*t65;
t64=t63+t61;
t61=t2*t51;
t66=t37*t39;
t67=t44*t17;
t68=t67+t66;
t66=t1*t68;
t67=t66+t61;
t66=t3*t62;
t69=t66+t67;
t66=t1*t69;
t67=t66+t64;
t64=t3*t56;
t66=t64+t67;
t64=t1*t66;
t67=t64+t58;
t58=t37*t19;
t64=t1*int_v_list002[0];
t70=t3*int_v_list001[0];
t71=t70+t64;
t64=t16*t71;
t70=t7*int_v_list002[0];
t72=int_v_oo2zeta12*int_v_list001[0];
t73=t72+t70;
t70=t1*t5;
t72=t70+t73;
t70=t3*t71;
t74=t70+t72;
t70=t6*t74;
t72=t70+t64;
t64=t7*int_v_list001[0];
t70=int_v_oo2zeta12*int_v_list000[0];
t75=t70+t64;
t64=t1*t71;
t70=t64+t75;
t64=t1*int_v_list001[0];
t76=t3*int_v_list000[0];
t77=t76+t64;
t64=t3*t77;
t76=t64+t70;
double**restrictxx int_v_list20=int_v_list2[0];
double*restrictxx int_v_list200=int_v_list20[0];
int_v_list200[5]=t76;
t64=t8*t76;
t70=t64+t72;
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t70;
t64=t44*t70;
t72=t64+t58;
int_v_list220[34]=t72;
t58=t3*t72;
t64=t58+t67;
int_v_list320[58]=t64;
t58=int_v_W1-int_v_p341;
t67=t58*int_v_list003[0];
t78=int_v_p341-int_v_r31;
t79=t78*int_v_list002[0];
t80=t79+t67;
t67=t7*t80;
t79=t58*int_v_list002[0];
t81=t78*int_v_list001[0];
t82=t81+t79;
t79=int_v_oo2zeta12*t82;
t81=t79+t67;
t83=t58*int_v_list004[0];
t84=t78*int_v_list003[0];
t85=t84+t83;
t83=t1*t85;
t84=t3*t80;
t86=t84+t83;
t83=t1*t86;
t84=t83+t81;
t83=t1*t80;
t87=t3*t82;
t88=t87+t83;
t83=t3*t88;
t87=t83+t84;
t83=t2*t87;
t84=t58*t18;
t89=t78*t20;
t90=t89+t84;
t84=t22*t90;
t89=t84+t83;
t84=t58*t20;
t91=t78*t60;
t92=t91+t84;
t84=t15*t92;
t91=t84+t89;
t84=t2*t86;
t89=t58*t17;
t93=t78*t10;
t94=t93+t89;
t89=t7*t94;
t93=t89+t84;
t95=t58*t10;
t96=t78*t14;
t97=t96+t95;
t95=int_v_oo2zeta12*t97;
t96=t95+t93;
t93=t2*t85;
t98=t58*t39;
t99=t78*t17;
t100=t99+t98;
t98=t1*t100;
t99=t98+t93;
t93=t3*t94;
t98=t93+t99;
t93=t1*t98;
t99=t93+t96;
t93=t3*t90;
t96=t93+t99;
t93=t1*t96;
t99=t93+t91;
t91=t58*t19;
t93=t78*t70;
t101=t93+t91;
int_v_list220[33]=t101;
t91=t3*t101;
t93=t91+t99;
int_v_list320[57]=t93;
t91=t37*t51;
t99=t26+t91;
t91=t44*t46;
t102=t91+t99;
t91=t1*t102;
t99=t37*t46;
t103=t28+t99;
t99=t44*t48;
t104=t99+t103;
t99=t3*t104;
t103=t99+t91;
t91=t22*t103;
t99=t1*t104;
t105=t37*t48;
t106=t31+t105;
t105=t37*int_v_list001[0];
t107=t44*int_v_list000[0];
t108=t107+t105;
t105=t44*t108;
t107=t105+t106;
t105=t3*t107;
t106=t105+t99;
t99=t15*t106;
t105=t99+t91;
t91=t7*t102;
t99=int_v_oo2zeta12*t104;
t109=t99+t91;
t110=t37*int_v_list005[0];
t111=t44*int_v_list004[0];
t112=t111+t110;
t110=t37*t112;
t111=t38+t110;
t110=t44*t51;
t112=t110+t111;
t110=t1*t112;
t111=t3*t102;
t113=t111+t110;
t110=t1*t113;
t111=t110+t109;
t110=t3*t103;
t114=t110+t111;
t110=t1*t114;
t111=t110+t105;
t105=t7*t104;
t110=int_v_oo2zeta12*t107;
t115=t110+t105;
t116=t1*t103;
t117=t116+t115;
t116=t3*t106;
t118=t116+t117;
int_v_list220[32]=t118;
t116=t3*t118;
t117=t116+t111;
int_v_list320[56]=t117;
t111=t37*t85;
t116=t44*t80;
t119=t116+t111;
t111=t1*t119;
t116=t37*t80;
t120=t44*t82;
t121=t120+t116;
t116=t3*t121;
t120=t116+t111;
t111=t22*t120;
t116=t37*t88;
t122=t1*t82;
t123=t58*int_v_list001[0];
t124=t78*int_v_list000[0];
t125=t124+t123;
t123=t3*t125;
t124=t123+t122;
t122=t44*t124;
t123=t122+t116;
t116=t15*t123;
t122=t116+t111;
t111=t7*t119;
t116=int_v_oo2zeta12*t121;
t121=t116+t111;
t126=t58*int_v_list005[0];
t127=t78*int_v_list004[0];
t128=t127+t126;
t126=t37*t128;
t127=t44*t85;
t129=t127+t126;
t126=t1*t129;
t127=t3*t119;
t130=t127+t126;
t126=t1*t130;
t127=t126+t121;
t121=t3*t120;
t126=t121+t127;
t121=t1*t126;
t127=t121+t122;
t121=t37*t87;
t122=t58*t74;
t131=t78*t76;
t132=t131+t122;
int_v_list210[15]=t132;
t122=t44*t132;
t131=t122+t121;
int_v_list220[31]=t131;
t121=t3*t131;
t122=t121+t127;
int_v_list320[55]=t122;
t121=t58*t85;
t127=t26+t121;
t26=t78*t80;
t121=t26+t127;
t26=t1*t121;
t127=t58*t80;
t133=t28+t127;
t28=t78*t82;
t127=t28+t133;
t28=t3*t127;
t133=t28+t26;
t26=t22*t133;
t28=t1*t127;
t134=t58*t82;
t135=t31+t134;
t31=t78*t125;
t134=t31+t135;
t31=t3*t134;
t135=t31+t28;
t28=t15*t135;
t31=t28+t26;
t26=t7*t121;
t28=int_v_oo2zeta12*t127;
t136=t28+t26;
t137=t58*t128;
t138=t38+t137;
t38=t78*t85;
t137=t38+t138;
t38=t1*t137;
t138=t3*t121;
t139=t138+t38;
t38=t1*t139;
t138=t38+t136;
t38=t3*t133;
t140=t38+t138;
t38=t1*t140;
t138=t38+t31;
t31=t7*t127;
t38=int_v_oo2zeta12*t134;
t141=t38+t31;
t142=t1*t133;
t143=t142+t141;
t142=t3*t135;
t144=t142+t143;
int_v_list220[30]=t144;
t142=t3*t144;
t143=t142+t138;
int_v_list320[54]=t143;
t138=int_v_W2-int_v_p122;
t142=t138*t36;
t145=int_v_p122-int_v_r12;
t146=t145*t42;
t147=t146+t142;
int_v_list320[53]=t147;
t142=t2*t19;
t146=t138*t66;
t148=t146+t142;
t146=t145*t72;
t149=t146+t148;
int_v_list320[52]=t149;
t146=t138*t96;
t148=t145*t101;
t150=t148+t146;
int_v_list320[51]=t150;
t146=t16*t53;
t148=t138*t114;
t151=t148+t146;
t146=t145*t118;
t148=t146+t151;
int_v_list320[50]=t148;
t146=t138*t126;
t151=t83+t146;
t83=t145*t131;
t146=t83+t151;
int_v_list320[49]=t146;
t83=t138*t140;
t151=t145*t144;
t152=t151+t83;
int_v_list320[48]=t152;
t83=int_v_W1-int_v_p121;
t151=t36*t83;
t36=int_v_p121-int_v_r11;
t153=t36*t42;
t42=t153+t151;
int_v_list320[47]=t42;
t151=t83*t66;
t66=t36*t72;
t72=t66+t151;
int_v_list320[46]=t72;
t66=t83*t96;
t96=t142+t66;
t66=t36*t101;
t101=t66+t96;
int_v_list320[45]=t101;
t66=t83*t114;
t96=t36*t118;
t114=t96+t66;
int_v_list320[44]=t114;
t66=t83*t126;
t96=t49+t66;
t49=t36*t131;
t66=t49+t96;
int_v_list320[43]=t66;
t49=t16*t87;
t96=t83*t140;
t118=t96+t49;
t49=t36*t144;
t96=t49+t118;
int_v_list320[42]=t96;
t49=t7*t24;
t118=int_v_oo2zeta12*t21;
t126=t118+t49;
t49=t138*t35;
t118=t145*t24;
t131=t118+t49;
t49=t138*t131;
t118=t49+t126;
t49=t138*t24;
t131=t145*t21;
t140=t131+t49;
int_v_list220[29]=t140;
t49=t145*t140;
t131=t49+t118;
int_v_list320[41]=t131;
t49=t138*t18;
t118=t145*t20;
t140=t118+t49;
t49=t2*t140;
t118=t7*t56;
t142=t118+t49;
t49=int_v_oo2zeta12*t59;
t144=t49+t142;
t142=t2*t18;
t151=t138*t69;
t153=t151+t142;
t151=t145*t56;
t154=t151+t153;
t151=t138*t154;
t153=t151+t144;
t144=t2*t20;
t151=t138*t56;
t154=t151+t144;
t151=t145*t59;
t155=t151+t154;
int_v_list220[28]=t155;
t151=t145*t155;
t154=t151+t153;
int_v_list320[40]=t154;
t151=t7*t90;
t153=int_v_oo2zeta12*t92;
t155=t153+t151;
t156=t138*t98;
t157=t145*t90;
t158=t157+t156;
t156=t138*t158;
t157=t156+t155;
t155=t138*t90;
t156=t145*t92;
t158=t156+t155;
int_v_list220[27]=t158;
t155=t145*t158;
t156=t155+t157;
int_v_list320[39]=t156;
t155=t138*t52;
t157=t4+t155;
t155=t145*t54;
t158=t155+t157;
t155=t16*t158;
t157=t7*t103;
t159=t157+t155;
t155=int_v_oo2zeta12*t106;
t160=t155+t159;
t159=t16*t52;
t161=t138*t113;
t162=t161+t159;
t159=t145*t103;
t161=t159+t162;
t159=t138*t161;
t161=t159+t160;
t159=t16*t54;
t160=t138*t103;
t162=t160+t159;
t159=t145*t106;
t160=t159+t162;
int_v_list220[26]=t160;
t159=t145*t160;
t160=t159+t161;
int_v_list320[38]=t160;
t159=t138*t86;
t161=t145*t88;
t162=t161+t159;
t159=t2*t162;
t161=t7*t120;
t163=t161+t159;
t159=int_v_oo2zeta12*t123;
t164=t159+t163;
t163=t138*t130;
t165=t84+t163;
t84=t145*t120;
t163=t84+t165;
t84=t138*t163;
t163=t84+t164;
t84=t138*t120;
t164=t2*t88;
t165=t164+t84;
t84=t145*t123;
t123=t84+t165;
int_v_list220[25]=t123;
t84=t145*t123;
t123=t84+t163;
int_v_list320[37]=t123;
t84=t7*t133;
t163=int_v_oo2zeta12*t135;
t164=t163+t84;
t165=t138*t139;
t166=t145*t133;
t167=t166+t165;
t165=t138*t167;
t166=t165+t164;
t164=t138*t133;
t165=t145*t135;
t167=t165+t164;
int_v_list220[24]=t167;
t164=t145*t167;
t165=t164+t166;
int_v_list320[36]=t165;
t164=t83*t35;
t35=t36*t24;
t166=t35+t164;
t35=t138*t166;
t164=t83*t24;
t24=t36*t21;
t21=t24+t164;
int_v_list220[23]=t21;
t24=t145*t21;
t164=t24+t35;
int_v_list320[35]=t164;
t24=t83*t18;
t18=t36*t20;
t35=t18+t24;
t18=t2*t35;
t24=t83*t69;
t69=t36*t56;
t167=t69+t24;
t24=t138*t167;
t69=t24+t18;
t24=t83*t56;
t56=t36*t59;
t59=t56+t24;
int_v_list220[22]=t59;
t24=t145*t59;
t56=t24+t69;
int_v_list320[34]=t56;
t24=t83*t98;
t69=t142+t24;
t24=t36*t90;
t98=t24+t69;
t24=t138*t98;
t69=t83*t90;
t90=t144+t69;
t69=t36*t92;
t92=t69+t90;
int_v_list220[21]=t92;
t69=t145*t92;
t90=t69+t24;
int_v_list320[33]=t90;
t24=t83*t52;
t52=t36*t54;
t69=t52+t24;
t24=t16*t69;
t52=t83*t113;
t113=t36*t103;
t142=t113+t52;
t52=t138*t142;
t113=t52+t24;
t24=t83*t103;
t52=t36*t106;
t103=t52+t24;
int_v_list220[20]=t103;
t24=t145*t103;
t52=t24+t113;
int_v_list320[32]=t52;
t24=t83*t86;
t106=t4+t24;
t4=t36*t88;
t24=t4+t106;
t4=t2*t24;
t106=t83*t130;
t113=t50+t106;
t50=t36*t120;
t106=t50+t113;
t50=t138*t106;
t113=t50+t4;
t4=t37*t24;
t50=t83*t88;
t120=t2*t71;
t130=t120+t50;
t50=t36*t124;
t144=t50+t130;
int_v_list210[9]=t144;
t50=t44*t144;
t130=t50+t4;
int_v_list220[19]=t130;
t4=t145*t130;
t50=t4+t113;
int_v_list320[31]=t50;
t4=t16*t86;
t86=t83*t139;
t113=t86+t4;
t4=t36*t133;
t86=t4+t113;
t4=t138*t86;
t113=t16*t88;
t139=t83*t133;
t133=t139+t113;
t113=t36*t135;
t135=t113+t133;
int_v_list220[18]=t135;
t113=t145*t135;
t133=t113+t4;
int_v_list320[30]=t133;
t4=t83*t166;
t113=t126+t4;
t4=t36*t21;
t21=t4+t113;
int_v_list320[29]=t21;
t4=t49+t118;
t49=t83*t167;
t113=t49+t4;
t4=t36*t59;
t49=t4+t113;
int_v_list320[28]=t49;
t4=t151+t18;
t18=t153+t4;
t4=t83*t98;
t59=t4+t18;
t4=t36*t92;
t18=t4+t59;
int_v_list320[27]=t18;
t4=t155+t157;
t59=t83*t142;
t92=t59+t4;
t4=t36*t103;
t59=t4+t92;
int_v_list320[26]=t59;
t4=t2*t69;
t92=t161+t4;
t4=t159+t92;
t92=t83*t106;
t98=t92+t4;
t4=t36*t130;
t92=t4+t98;
int_v_list320[25]=t92;
t4=t16*t24;
t98=t84+t4;
t4=t163+t98;
t84=t83*t86;
t86=t84+t4;
t4=t36*t135;
t84=t4+t86;
int_v_list320[24]=t84;
t4=t138*t27;
t86=t145*t29;
t98=t86+t4;
t4=t22*t98;
t86=t138*t29;
t103=t145*t32;
t106=t103+t86;
t86=t15*t106;
t103=t86+t4;
t4=t25+t30;
t25=t138*t40;
t30=t145*t27;
t86=t30+t25;
t25=t138*t86;
t30=t25+t4;
t25=t145*t98;
t86=t25+t30;
t25=t138*t86;
t30=t25+t103;
t25=t23+t34;
t23=t138*t98;
t34=t23+t25;
t23=t145*t106;
t86=t23+t34;
int_v_list220[17]=t86;
t23=t145*t86;
t34=t23+t30;
int_v_list320[23]=t34;
t23=t12+t9;
t9=t138*t17;
t12=t145*t10;
t30=t12+t9;
t9=t138*t30;
t12=t9+t23;
t9=t138*t10;
t86=t145*t14;
t98=t86+t9;
t9=t145*t98;
t86=t9+t12;
t9=3*int_v_ooze;
t12=t9*0.5;
t9=t12*t86;
t103=t22*t30;
t106=t15*t98;
t113=t106+t103;
t103=t7*t17;
t106=int_v_oo2zeta12*t10;
t118=t106+t103;
t103=t138*t39;
t39=t145*t17;
t106=t39+t103;
t39=t138*t106;
t103=t39+t118;
t39=t145*t30;
t30=t39+t103;
t39=t138*t30;
t30=t39+t113;
t39=t145*t86;
t103=t39+t30;
t30=t37*t103;
t39=t30+t9;
t9=t22*t98;
t30=t138*t14;
t106=t145*t33;
t113=t106+t30;
t30=t15*t113;
t106=t30+t9;
t9=t138*t86;
t30=t9+t106;
t9=t138*int_v_list003[0];
t106=t145*int_v_list002[0];
t113=t106+t9;
t9=t138*t113;
t106=t73+t9;
t9=t138*int_v_list002[0];
t118=t145*int_v_list001[0];
t126=t118+t9;
t9=t145*t126;
t118=t9+t106;
t9=t6*t118;
t106=t138*t126;
t130=t75+t106;
t106=t138*int_v_list001[0];
t135=t145*int_v_list000[0];
t139=t135+t106;
t106=t145*t139;
t135=t106+t130;
int_v_list200[2]=t135;
t106=t8*t135;
t130=t106+t9;
int_v_list210[8]=t130;
t9=t145*t130;
t106=t9+t30;
double**restrictxx int_v_list31=int_v_list3[1];
double*restrictxx int_v_list310=int_v_list31[0];
int_v_list310[11]=t106;
t9=t44*t106;
t30=t9+t39;
int_v_list320[22]=t30;
t9=t58*t103;
t39=t78*t106;
t103=t39+t9;
int_v_list320[21]=t103;
t9=t2*t113;
t39=t41+t9;
t9=t45+t39;
t39=t138*t51;
t41=t11+t39;
t39=t145*t46;
t45=t39+t41;
t39=t138*t45;
t41=t39+t9;
t9=t138*t46;
t39=t13+t9;
t9=t145*t48;
t106=t9+t39;
t9=t145*t106;
t39=t9+t41;
t9=t16*t39;
t41=t16*t46;
t113=t138*t102;
t142=t113+t41;
t41=t145*t104;
t113=t41+t142;
t41=t22*t113;
t142=t41+t9;
t9=t16*t48;
t41=t138*t104;
t151=t41+t9;
t9=t145*t107;
t41=t9+t151;
t9=t15*t41;
t151=t9+t142;
t9=t16*t45;
t45=t91+t9;
t9=t99+t45;
t45=t16*t51;
t91=t138*t112;
t99=t91+t45;
t45=t145*t102;
t91=t45+t99;
t45=t138*t91;
t91=t45+t9;
t9=t145*t113;
t45=t9+t91;
t9=t138*t45;
t45=t9+t151;
t9=t16*t106;
t91=t105+t9;
t9=t110+t91;
t91=t138*t113;
t99=t91+t9;
t9=t145*t41;
t41=t9+t99;
int_v_list220[14]=t41;
t9=t145*t41;
t41=t9+t45;
int_v_list320[20]=t41;
t9=t138*t85;
t45=t145*t80;
t91=t45+t9;
t9=t138*t91;
t45=t81+t9;
t9=t138*t80;
t81=t145*t82;
t99=t81+t9;
t9=t145*t99;
t81=t9+t45;
t9=t12*t81;
t12=t22*t91;
t45=t15*t99;
t105=t45+t12;
t12=t138*t128;
t45=t145*t85;
t110=t45+t12;
t12=t138*t110;
t45=t7*t85;
t110=int_v_oo2zeta12*t80;
t113=t110+t45;
t45=t113+t12;
t12=t145*t91;
t91=t12+t45;
t12=t138*t91;
t45=t12+t105;
t12=t145*t81;
t91=t12+t45;
t12=t37*t91;
t45=t12+t9;
t9=t22*t99;
t12=t138*t82;
t91=t145*t125;
t105=t91+t12;
t12=t15*t105;
t91=t12+t9;
t9=t138*t81;
t12=t9+t91;
t9=t58*t118;
t91=t78*t135;
t105=t91+t9;
int_v_list210[6]=t105;
t9=t145*t105;
t91=t9+t12;
int_v_list310[9]=t91;
t9=t44*t91;
t12=t9+t45;
int_v_list320[19]=t12;
t9=t138*t121;
t45=t145*t127;
t91=t45+t9;
t9=t22*t91;
t45=t138*t127;
t110=t145*t134;
t113=t110+t45;
t45=t15*t113;
t110=t45+t9;
t9=t138*t137;
t45=t145*t121;
t128=t45+t9;
t9=t138*t128;
t45=t136+t9;
t9=t145*t91;
t128=t9+t45;
t9=t138*t128;
t45=t9+t110;
t9=t138*t91;
t91=t141+t9;
t9=t145*t113;
t110=t9+t91;
int_v_list220[12]=t110;
t9=t145*t110;
t91=t9+t45;
int_v_list320[18]=t91;
t9=t83*t27;
t45=t36*t29;
t110=t45+t9;
t9=t7*t110;
t45=t83*t29;
t29=t36*t32;
t32=t29+t45;
t29=int_v_oo2zeta12*t32;
t45=t29+t9;
t9=t83*t40;
t29=t36*t27;
t27=t29+t9;
t9=t138*t27;
t29=t145*t110;
t40=t29+t9;
t9=t138*t40;
t29=t9+t45;
t9=t138*t110;
t40=t145*t32;
t45=t40+t9;
int_v_list220[11]=t45;
t9=t145*t45;
t40=t9+t29;
int_v_list320[17]=t40;
t9=t83*t62;
t29=t36*t65;
t45=t29+t9;
t9=t7*t45;
t29=t83*t17;
t65=t36*t10;
t113=t65+t29;
t29=t138*t113;
t65=t83*t10;
t128=t36*t14;
t136=t128+t65;
t65=t145*t136;
t128=t65+t29;
t29=t2*t128;
t65=t29+t9;
t9=t37*t136;
t29=t83*t14;
t141=t36*t33;
t33=t141+t29;
t29=t44*t33;
t141=t29+t9;
t9=int_v_oo2zeta12*t141;
t29=t9+t65;
t9=t83*t68;
t65=t36*t62;
t62=t65+t9;
t9=t138*t62;
t65=t2*t113;
t68=t65+t9;
t9=t145*t45;
t142=t9+t68;
t9=t138*t142;
t68=t9+t29;
t9=t138*t45;
t29=t2*t136;
t142=t29+t9;
t9=t145*t141;
t29=t9+t142;
int_v_list220[10]=t29;
t9=t145*t29;
t29=t9+t68;
int_v_list320[16]=t29;
t9=t83*t94;
t68=t2*t10;
t10=t68+t9;
t9=t36*t97;
t68=t9+t10;
t9=t7*t68;
t10=t58*t136;
t97=t2*t14;
t14=t97+t10;
t10=t78*t33;
t97=t10+t14;
t10=int_v_oo2zeta12*t97;
t14=t10+t9;
t9=t83*t100;
t10=t2*t17;
t17=t10+t9;
t9=t36*t94;
t10=t9+t17;
t9=t138*t10;
t17=t145*t68;
t94=t17+t9;
t9=t138*t94;
t17=t9+t14;
t9=t138*t68;
t14=t145*t97;
t94=t14+t9;
int_v_list220[9]=t94;
t9=t145*t94;
t14=t9+t17;
int_v_list320[15]=t14;
t9=t83*t51;
t17=t36*t46;
t51=t17+t9;
t9=t138*t51;
t17=t83*int_v_list003[0];
t94=t36*int_v_list002[0];
t100=t94+t17;
t17=t2*t100;
t94=t17+t9;
t9=t83*t46;
t46=t36*t48;
t142=t46+t9;
t9=t145*t142;
t46=t9+t94;
t9=t16*t46;
t94=t83*t102;
t151=t36*t104;
t153=t151+t94;
t94=t7*t153;
t151=t94+t9;
t9=t83*t104;
t94=t36*t107;
t104=t94+t9;
t9=int_v_oo2zeta12*t104;
t94=t9+t151;
t9=t16*t51;
t107=t83*t112;
t112=t36*t102;
t102=t112+t107;
t107=t138*t102;
t112=t107+t9;
t9=t145*t153;
t107=t9+t112;
t9=t138*t107;
t107=t9+t94;
t9=t16*t142;
t94=t138*t153;
t112=t94+t9;
t9=t145*t104;
t94=t9+t112;
int_v_list220[8]=t94;
t9=t145*t94;
t94=t9+t107;
int_v_list320[14]=t94;
t9=t83*t85;
t107=t11+t9;
t9=t36*t80;
t11=t9+t107;
t9=t138*t11;
t107=t83*t80;
t112=t13+t107;
t13=t36*t82;
t107=t13+t112;
t13=t145*t107;
t112=t13+t9;
t9=t2*t112;
t13=t37*t11;
t151=t44*t107;
t155=t151+t13;
t13=t7*t155;
t151=t13+t9;
t9=t37*t107;
t13=t83*t82;
t157=t57+t13;
t13=t36*t125;
t125=t13+t157;
t13=t44*t125;
t157=t13+t9;
t9=int_v_oo2zeta12*t157;
t13=t9+t151;
t9=t2*t11;
t151=t83*t129;
t129=t61+t151;
t61=t36*t119;
t119=t61+t129;
t61=t138*t119;
t129=t61+t9;
t9=t145*t155;
t61=t9+t129;
t9=t138*t61;
t61=t9+t13;
t9=t2*t107;
t13=t138*t155;
t129=t13+t9;
t9=t145*t157;
t13=t9+t129;
int_v_list220[7]=t13;
t9=t145*t13;
t13=t9+t61;
int_v_list320[13]=t13;
t9=t16*t80;
t61=t83*t121;
t80=t61+t9;
t9=t36*t127;
t61=t9+t80;
t9=t7*t61;
t80=t16*t82;
t82=t83*t127;
t127=t82+t80;
t80=t36*t134;
t82=t80+t127;
t80=int_v_oo2zeta12*t82;
t127=t80+t9;
t9=t16*t85;
t80=t83*t137;
t85=t80+t9;
t9=t36*t121;
t80=t9+t85;
t9=t138*t80;
t85=t145*t61;
t121=t85+t9;
t9=t138*t121;
t85=t9+t127;
t9=t138*t61;
t121=t145*t82;
t127=t121+t9;
int_v_list220[6]=t127;
t9=t145*t127;
t121=t9+t85;
int_v_list320[12]=t121;
t9=t83*t27;
t27=t4+t9;
t4=t36*t110;
t9=t4+t27;
t4=t138*t9;
t27=t83*t110;
t85=t25+t27;
t25=t36*t32;
t27=t25+t85;
int_v_list220[5]=t27;
t25=t145*t27;
t85=t25+t4;
int_v_list320[11]=t85;
t4=t63+t55;
t25=t83*t62;
t55=t25+t4;
t4=t36*t45;
t25=t4+t55;
t4=t138*t25;
t55=t83*t113;
t62=t23+t55;
t23=t36*t136;
t55=t23+t62;
t23=t2*t55;
t62=t23+t4;
t4=t37*t55;
t63=t83*t100;
t113=t73+t63;
t63=t83*int_v_list002[0];
t73=t36*int_v_list001[0];
t127=t73+t63;
t63=t36*t127;
t73=t63+t113;
t63=t6*t73;
t6=t83*t127;
t113=t75+t6;
t6=t83*int_v_list001[0];
t75=t36*int_v_list000[0];
t129=t75+t6;
t6=t36*t129;
t75=t6+t113;
int_v_list200[0]=t75;
t6=t8*t75;
t8=t6+t63;
int_v_list210[2]=t8;
t6=t44*t8;
t63=t6+t4;
int_v_list220[4]=t63;
t4=t145*t63;
t6=t4+t62;
int_v_list320[10]=t6;
t4=t89+t65;
t62=t95+t4;
t4=t83*t10;
t10=t4+t62;
t4=t36*t68;
t62=t4+t10;
t4=t138*t62;
t10=t16*t136;
t65=t58*t55;
t89=t65+t10;
t10=t78*t8;
t65=t10+t89;
int_v_list220[3]=t65;
t10=t145*t65;
t89=t10+t4;
int_v_list320[9]=t89;
t4=t83*t51;
t10=t47+t4;
t4=t36*t142;
t47=t4+t10;
t4=t16*t47;
t10=t83*t102;
t95=t109+t10;
t10=t36*t153;
t102=t10+t95;
t10=t138*t102;
t95=t10+t4;
t4=t83*t153;
t10=t115+t4;
t4=t36*t104;
t109=t4+t10;
int_v_list220[2]=t109;
t4=t145*t109;
t10=t4+t95;
int_v_list320[8]=t10;
t4=t67+t17;
t17=t79+t4;
t4=t83*t11;
t67=t4+t17;
t4=t36*t107;
t17=t4+t67;
t4=t2*t17;
t67=t2*t51;
t51=t111+t67;
t67=t116+t51;
t51=t83*t119;
t79=t51+t67;
t51=t36*t155;
t67=t51+t79;
t51=t138*t67;
t79=t51+t4;
t4=t37*t17;
t51=t16*t127;
t95=t58*t73;
t111=t95+t51;
t51=t78*t75;
t95=t51+t111;
int_v_list210[0]=t95;
t51=t44*t95;
t111=t51+t4;
int_v_list220[1]=t111;
t4=t145*t111;
t51=t4+t79;
int_v_list320[7]=t51;
t4=t16*t11;
t11=t26+t4;
t4=t28+t11;
t11=t83*t80;
t26=t11+t4;
t4=t36*t61;
t11=t4+t26;
t4=t138*t11;
t26=t16*t107;
t28=t31+t26;
t26=t38+t28;
t28=t83*t61;
t31=t28+t26;
t26=t36*t82;
t28=t26+t31;
int_v_list220[0]=t28;
t26=t145*t28;
t31=t26+t4;
int_v_list320[6]=t31;
t4=t22*t110;
t26=t15*t32;
t32=t26+t4;
t4=t83*t9;
t9=t4+t32;
t4=t36*t27;
t26=t4+t9;
int_v_list320[5]=t26;
t4=t22*t45;
t9=t15*t141;
t27=t9+t4;
t4=t83*t25;
t9=t4+t27;
t4=t36*t63;
t25=t4+t9;
int_v_list320[4]=t25;
t4=t22*t68;
t9=t23+t4;
t4=t15*t97;
t23=t4+t9;
t4=t83*t62;
t9=t4+t23;
t4=t36*t65;
t23=t4+t9;
int_v_list320[3]=t23;
t4=t22*t153;
t9=t15*t104;
t27=t9+t4;
t4=t83*t102;
t9=t4+t27;
t4=t36*t109;
t27=t4+t9;
int_v_list320[2]=t27;
t4=t22*t155;
t9=t2*t47;
t32=t9+t4;
t4=t15*t157;
t9=t4+t32;
t4=t83*t67;
t32=t4+t9;
t4=t36*t111;
t9=t4+t32;
int_v_list320[1]=t9;
t4=t16*t17;
t32=t22*t61;
t38=t32+t4;
t4=t15*t82;
t32=t4+t38;
t4=t83*t11;
t11=t4+t32;
t4=t36*t28;
t28=t4+t11;
int_v_list320[0]=t28;
t4=t2*t74;
t11=t22*t20;
t32=t11+t4;
t11=t15*t60;
t38=t11+t32;
t11=t1*t19;
t32=t11+t38;
t11=t3*t70;
t38=t11+t32;
int_v_list310[29]=t38;
t11=t22*t54;
t32=t1*t48;
t45=t3*t108;
t61=t45+t32;
t32=t15*t61;
t45=t32+t11;
t11=t1*t53;
t32=t11+t45;
t11=t37*t74;
t45=t44*t76;
t62=t45+t11;
int_v_list210[16]=t62;
t11=t3*t62;
t45=t11+t32;
int_v_list310[28]=t45;
t11=t22*t88;
t32=t15*t124;
t63=t32+t11;
t11=t1*t87;
t32=t11+t63;
t11=t3*t132;
t63=t11+t32;
int_v_list310[27]=t63;
t11=t138*t19;
t32=t145*t70;
t65=t32+t11;
int_v_list310[26]=t65;
t11=t138*t53;
t32=t4+t11;
t11=t145*t62;
t67=t11+t32;
int_v_list310[25]=t67;
t11=t138*t87;
t32=t145*t132;
t68=t32+t11;
int_v_list310[24]=t68;
t11=t83*t19;
t19=t36*t70;
t32=t19+t11;
int_v_list310[23]=t32;
t11=t83*t53;
t19=t36*t62;
t53=t19+t11;
int_v_list310[22]=t53;
t11=t83*t87;
t19=t4+t11;
t4=t36*t132;
t11=t4+t19;
int_v_list310[21]=t11;
t4=t7*t20;
t19=int_v_oo2zeta12*t60;
t62=t19+t4;
t4=t138*t140;
t19=t4+t62;
t4=t138*t20;
t70=t145*t60;
t79=t70+t4;
int_v_list210[14]=t79;
t4=t145*t79;
t70=t4+t19;
int_v_list310[20]=t70;
t4=t138*t5;
t19=t145*t71;
t79=t19+t4;
t4=t2*t79;
t19=t7*t54;
t80=t19+t4;
t4=int_v_oo2zeta12*t61;
t82=t4+t80;
t80=t138*t158;
t87=t80+t82;
t80=t138*t54;
t82=t120+t80;
t80=t145*t61;
t97=t80+t82;
int_v_list210[13]=t97;
t80=t145*t97;
t82=t80+t87;
int_v_list310[19]=t82;
t80=t7*t88;
t87=int_v_oo2zeta12*t124;
t97=t87+t80;
t102=t138*t162;
t104=t102+t97;
t97=t138*t88;
t88=t145*t124;
t102=t88+t97;
int_v_list210[12]=t102;
t88=t145*t102;
t97=t88+t104;
int_v_list310[18]=t97;
t88=t138*t35;
t102=t83*t20;
t20=t36*t60;
t60=t20+t102;
int_v_list210[11]=t60;
t20=t145*t60;
t102=t20+t88;
int_v_list310[17]=t102;
t20=t83*t5;
t5=t36*t71;
t88=t5+t20;
t5=t2*t88;
t20=t138*t69;
t104=t20+t5;
t20=t83*t54;
t54=t36*t61;
t61=t54+t20;
int_v_list210[10]=t61;
t20=t145*t61;
t54=t20+t104;
int_v_list310[16]=t54;
t20=t138*t24;
t104=t145*t144;
t109=t104+t20;
int_v_list310[15]=t109;
t20=t83*t35;
t35=t62+t20;
t20=t36*t60;
t60=t20+t35;
int_v_list310[14]=t60;
t20=t4+t19;
t4=t83*t69;
t19=t4+t20;
t4=t36*t61;
t20=t4+t19;
int_v_list310[13]=t20;
t4=t80+t5;
t5=t87+t4;
t4=t83*t24;
t19=t4+t5;
t4=t36*t144;
t5=t4+t19;
int_v_list310[12]=t5;
t4=t22*t106;
t19=t2*t118;
t24=t19+t4;
t4=t138*t48;
t19=t57+t4;
t4=t145*t108;
t35=t4+t19;
t4=t15*t35;
t19=t4+t24;
t4=t138*t39;
t24=t4+t19;
t4=t16*t126;
t19=t37*t118;
t35=t19+t4;
t4=t44*t135;
t19=t4+t35;
int_v_list210[7]=t19;
t4=t145*t19;
t19=t4+t24;
int_v_list310[10]=t19;
t4=t7*t136;
t24=int_v_oo2zeta12*t33;
t35=t24+t4;
t4=t138*t128;
t24=t4+t35;
t4=t138*t136;
t35=t145*t33;
t39=t35+t4;
int_v_list210[5]=t39;
t4=t145*t39;
t35=t4+t24;
int_v_list310[8]=t35;
t4=t7*t142;
t24=t138*t100;
t39=t145*t127;
t57=t39+t24;
t24=t2*t57;
t39=t24+t4;
t4=t83*t48;
t24=t36*t108;
t48=t24+t4;
t4=int_v_oo2zeta12*t48;
t24=t4+t39;
t4=t138*t46;
t39=t4+t24;
t4=t138*t142;
t24=t2*t127;
t46=t24+t4;
t4=t145*t48;
t24=t4+t46;
int_v_list210[4]=t24;
t4=t145*t24;
t24=t4+t39;
int_v_list310[7]=t24;
t4=t7*t107;
t39=int_v_oo2zeta12*t125;
t46=t39+t4;
t4=t138*t112;
t39=t4+t46;
t4=t138*t107;
t46=t145*t125;
t61=t46+t4;
int_v_list210[3]=t61;
t4=t145*t61;
t46=t4+t39;
int_v_list310[6]=t46;
t4=t138*t55;
t39=t145*t8;
t61=t39+t4;
int_v_list310[5]=t61;
t4=t138*t47;
t39=t2*t73;
t2=t39+t4;
t4=t37*t73;
t62=t44*t75;
t69=t62+t4;
int_v_list210[1]=t69;
t4=t145*t69;
t62=t4+t2;
int_v_list310[4]=t62;
t2=t138*t17;
t4=t145*t95;
t80=t4+t2;
int_v_list310[3]=t80;
t2=t22*t136;
t4=t15*t33;
t33=t4+t2;
t2=t83*t55;
t4=t2+t33;
t2=t36*t8;
t8=t2+t4;
int_v_list310[2]=t8;
t2=t22*t142;
t4=t15*t48;
t33=t4+t2;
t2=t83*t47;
t4=t2+t33;
t2=t36*t69;
t33=t2+t4;
int_v_list310[1]=t33;
t2=t22*t107;
t4=t39+t2;
t2=t15*t125;
t39=t2+t4;
t2=t83*t17;
t4=t2+t39;
t2=t36*t95;
t17=t2+t4;
int_v_list310[0]=t17;
t2=t22*t71;
t4=t15*t77;
t39=t4+t2;
t2=t1*t74;
t1=t2+t39;
t2=t3*t76;
t3=t2+t1;
double**restrictxx int_v_list30=int_v_list3[0];
double*restrictxx int_v_list300=int_v_list30[0];
int_v_list300[9]=t3;
t1=t138*t74;
t2=t145*t76;
t4=t2+t1;
int_v_list300[8]=t4;
t1=t83*t74;
t2=t36*t76;
t39=t2+t1;
int_v_list300[7]=t39;
t1=t7*t71;
t2=int_v_oo2zeta12*t77;
t47=t2+t1;
t1=t138*t79;
t2=t1+t47;
t1=t138*t71;
t48=t145*t77;
t55=t48+t1;
int_v_list200[4]=t55;
t1=t145*t55;
t48=t1+t2;
int_v_list300[6]=t48;
t1=t138*t88;
t2=t83*t71;
t55=t36*t77;
t69=t55+t2;
int_v_list200[3]=t69;
t2=t145*t69;
t55=t2+t1;
int_v_list300[5]=t55;
t1=t83*t88;
t2=t47+t1;
t1=t36*t69;
t47=t1+t2;
int_v_list300[4]=t47;
t1=t22*t126;
t2=t15*t139;
t69=t2+t1;
t1=t138*t118;
t2=t1+t69;
t1=t145*t135;
t69=t1+t2;
int_v_list300[3]=t69;
t1=t7*t127;
t2=int_v_oo2zeta12*t129;
t7=t2+t1;
t1=t138*t57;
t2=t1+t7;
t1=t138*t127;
t7=t145*t129;
t57=t7+t1;
int_v_list200[1]=t57;
t1=t145*t57;
t7=t1+t2;
int_v_list300[2]=t7;
t1=t138*t73;
t2=t145*t75;
t57=t2+t1;
int_v_list300[1]=t57;
t1=t22*t127;
t2=t15*t129;
t15=t2+t1;
t1=t83*t73;
t2=t1+t15;
t1=t36*t75;
t15=t1+t2;
int_v_list300[0]=t15;
t1=t16*t98;
t2=t37*t86;
t22=t2+t1;
t1=t44*t130;
t2=t1+t22;
int_v_list220[16]=t2;
t1=t58*t86;
t22=t78*t130;
t36=t22+t1;
int_v_list220[15]=t36;
t1=t16*t99;
t16=t37*t81;
t22=t16+t1;
t1=t44*t105;
t16=t1+t22;
int_v_list220[13]=t16;
return 1;}
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i2302AB.cc����������������������������������������������������0000644�0013352�0000144�00000054116�07713556646�020340� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i2302eAB(){
/* the cost is 1040 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
double t125;
double t126;
double t127;
double t128;
double t129;
double t130;
double t131;
double t132;
double t133;
double t134;
double t135;
double t136;
double t137;
double t138;
double t139;
double t140;
double t141;
double t142;
double t143;
double t144;
double t145;
double t146;
double t147;
double t148;
double t149;
double t150;
double t151;
double t152;
double t153;
double t154;
double t155;
double t156;
double t157;
double t158;
double t159;
double t160;
double t161;
double t162;
double t163;
double t164;
double t165;
double t166;
double t167;
double t168;
double t169;
double t170;
double t171;
double t172;
double t173;
double t174;
double t175;
double t176;
double t177;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=0.5*int_v_ooze;
t4=t3*t2;
t5=int_v_W0-int_v_p340;
t6=t5*int_v_list003[0];
t7=int_v_p340-int_v_r30;
double*restrictxx int_v_list002=int_v_list00[2];
t8=t7*int_v_list002[0];
t9=t8+t6;
t6=int_v_zeta34*int_v_ooze;
t8=int_v_oo2zeta12*t6;
t6=(-1)*t8;
t8=t6*t9;
t10=t8+t4;
t11=t5*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t12=t7*int_v_list001[0];
t13=t12+t11;
t11=int_v_oo2zeta12*t13;
t12=t11+t10;
t10=t3*int_v_list003[0];
double*restrictxx int_v_list004=int_v_list00[4];
t14=t5*int_v_list004[0];
t15=t7*int_v_list003[0];
t16=t15+t14;
t14=t1*t16;
t15=t14+t10;
t14=t1*t15;
t17=t14+t12;
t12=int_v_ooze*2;
t14=0.5*t12;
t18=t14*t17;
t19=t14*t9;
t20=int_v_zeta12*int_v_ooze;
t21=int_v_oo2zeta34*t20;
t20=t21*(-1);
t21=t20*int_v_list003[0];
t22=int_v_oo2zeta34*int_v_list002[0];
t23=t22+t21;
t21=t5*t16;
t22=t21+t23;
t21=t7*t9;
t24=t21+t22;
t21=t1*t24;
t22=t21+t19;
t19=int_v_zeta34*t12;
t12=int_v_oo2zeta12*t19;
t19=(-1)*t12;
t12=t19*t22;
t21=t12+t18;
t12=t14*t13;
t18=t20*int_v_list002[0];
t25=int_v_oo2zeta34*int_v_list001[0];
t26=t25+t18;
t18=t5*t9;
t25=t18+t26;
t18=t7*t13;
t27=t18+t25;
t18=t1*t27;
t25=t18+t12;
t12=int_v_oo2zeta12*2;
t18=t12*t25;
t28=t18+t21;
t18=t14*t15;
t21=t6*t24;
t29=t21+t18;
t18=int_v_oo2zeta12*t27;
t30=t18+t29;
t29=t14*t16;
t31=t20*int_v_list004[0];
t32=int_v_oo2zeta34*int_v_list003[0];
t33=t32+t31;
double*restrictxx int_v_list005=int_v_list00[5];
t31=t5*int_v_list005[0];
t32=t7*int_v_list004[0];
t34=t32+t31;
t31=t5*t34;
t32=t31+t33;
t31=t7*t16;
t35=t31+t32;
t31=t1*t35;
t32=t31+t29;
t29=t1*t32;
t31=t29+t30;
t29=t1*t31;
t30=t29+t28;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list32=int_v_list3[2];
double*restrictxx int_v_list320=int_v_list32[0];
int_v_list320[59]=t30;
t28=int_v_W2-int_v_p342;
t29=t28*int_v_list003[0];
t36=int_v_p342-int_v_r32;
t37=t36*int_v_list002[0];
t38=t37+t29;
t29=t6*t38;
t37=t28*int_v_list002[0];
t39=t36*int_v_list001[0];
t40=t39+t37;
t37=int_v_oo2zeta12*t40;
t39=t37+t29;
t41=t28*int_v_list004[0];
t42=t36*int_v_list003[0];
t43=t42+t41;
t41=t1*t43;
t42=t1*t41;
t44=t42+t39;
t42=t3*t44;
t45=t3*t38;
t46=t28*t16;
t47=t36*t9;
t48=t47+t46;
t46=t1*t48;
t47=t46+t45;
t46=t19*t47;
t49=t46+t42;
t46=t3*t40;
t50=t28*t9;
t51=t36*t13;
t52=t51+t50;
t50=t1*t52;
t51=t50+t46;
t50=t12*t51;
t53=t50+t49;
t49=t3*t41;
t50=t6*t48;
t54=t50+t49;
t55=int_v_oo2zeta12*t52;
t56=t55+t54;
t54=t3*t43;
t57=t28*t34;
t58=t36*t16;
t59=t58+t57;
t57=t1*t59;
t58=t57+t54;
t57=t1*t58;
t60=t57+t56;
t56=t1*t60;
t57=t56+t53;
int_v_list320[58]=t57;
t53=int_v_W1-int_v_p341;
t56=t53*int_v_list003[0];
t61=int_v_p341-int_v_r31;
t62=t61*int_v_list002[0];
t63=t62+t56;
t56=t6*t63;
t62=t53*int_v_list002[0];
t64=t61*int_v_list001[0];
t65=t64+t62;
t62=int_v_oo2zeta12*t65;
t64=t62+t56;
t66=t53*int_v_list004[0];
t67=t61*int_v_list003[0];
t68=t67+t66;
t66=t1*t68;
t67=t1*t66;
t69=t67+t64;
t67=t3*t69;
t70=t3*t63;
t71=t53*t16;
t72=t61*t9;
t73=t72+t71;
t71=t1*t73;
t72=t71+t70;
t71=t19*t72;
t74=t71+t67;
t71=t3*t65;
t75=t53*t9;
t76=t61*t13;
t77=t76+t75;
t75=t1*t77;
t76=t75+t71;
t75=t12*t76;
t78=t75+t74;
t74=t3*t66;
t75=t6*t73;
t79=t75+t74;
t80=int_v_oo2zeta12*t77;
t81=t80+t79;
t79=t3*t68;
t82=t53*t34;
t34=t61*t16;
t83=t34+t82;
t34=t1*t83;
t82=t34+t79;
t34=t1*t82;
t84=t34+t81;
t34=t1*t84;
t81=t34+t78;
int_v_list320[57]=t81;
t34=t28*t43;
t78=t23+t34;
t34=t36*t38;
t85=t34+t78;
t34=t1*t85;
t78=t19*t34;
t86=t28*t38;
t87=t26+t86;
t86=t36*t40;
t88=t86+t87;
t86=t1*t88;
t87=t12*t86;
t89=t87+t78;
t78=t6*t85;
t87=int_v_oo2zeta12*t88;
t90=t87+t78;
t91=t28*int_v_list005[0];
t92=t36*int_v_list004[0];
t93=t92+t91;
t91=t28*t93;
t92=t33+t91;
t91=t36*t43;
t93=t91+t92;
t91=t1*t93;
t92=t1*t91;
t94=t92+t90;
t92=t1*t94;
t95=t92+t89;
int_v_list320[56]=t95;
t89=t28*t68;
t92=t36*t63;
t96=t92+t89;
t89=t1*t96;
t92=t19*t89;
t97=t28*t63;
t98=t36*t65;
t99=t98+t97;
t97=t1*t99;
t98=t12*t97;
t100=t98+t92;
t92=t6*t96;
t98=int_v_oo2zeta12*t99;
t101=t98+t92;
t102=t53*int_v_list005[0];
t103=t61*int_v_list004[0];
t104=t103+t102;
t102=t28*t104;
t103=t36*t68;
t105=t103+t102;
t102=t1*t105;
t103=t1*t102;
t106=t103+t101;
t101=t1*t106;
t103=t101+t100;
int_v_list320[55]=t103;
t100=t53*t68;
t101=t23+t100;
t23=t61*t63;
t100=t23+t101;
t23=t1*t100;
t101=t19*t23;
t107=t53*t63;
t108=t26+t107;
t26=t61*t65;
t107=t26+t108;
t26=t1*t107;
t108=t12*t26;
t109=t108+t101;
t101=t6*t100;
t108=int_v_oo2zeta12*t107;
t110=t108+t101;
t111=t53*t104;
t104=t33+t111;
t33=t61*t68;
t111=t33+t104;
t33=t1*t111;
t104=t1*t33;
t112=t104+t110;
t104=t1*t112;
t113=t104+t109;
int_v_list320[54]=t113;
t104=int_v_W2-int_v_p122;
t109=t104*t31;
int_v_list320[53]=t109;
t114=t3*t17;
t115=t104*t60;
t116=t115+t114;
int_v_list320[52]=t116;
t115=t104*t84;
int_v_list320[51]=t115;
t117=t14*t44;
t118=t104*t94;
t119=t118+t117;
int_v_list320[50]=t119;
t117=t104*t106;
t118=t67+t117;
int_v_list320[49]=t118;
t67=t104*t112;
int_v_list320[48]=t67;
t117=int_v_W1-int_v_p121;
t120=t31*t117;
int_v_list320[47]=t120;
t31=t117*t60;
int_v_list320[46]=t31;
t60=t117*t84;
t84=t114+t60;
int_v_list320[45]=t84;
t60=t117*t94;
int_v_list320[44]=t60;
t94=t117*t106;
t106=t42+t94;
int_v_list320[43]=t106;
t42=t14*t69;
t94=t117*t112;
t112=t94+t42;
int_v_list320[42]=t112;
t42=t6*t22;
t94=int_v_oo2zeta12*t25;
t25=t94+t42;
t42=t104*t32;
t94=t104*t42;
t42=t94+t25;
int_v_list320[41]=t42;
t94=t104*t15;
t114=t3*t94;
t121=t6*t47;
t122=t121+t114;
t114=int_v_oo2zeta12*t51;
t51=t114+t122;
t122=t3*t15;
t123=t104*t58;
t124=t123+t122;
t123=t104*t124;
t124=t123+t51;
int_v_list320[40]=t124;
t51=t6*t72;
t123=int_v_oo2zeta12*t76;
t76=t123+t51;
t125=t104*t82;
t126=t104*t125;
t125=t126+t76;
int_v_list320[39]=t125;
t76=t104*t41;
t126=t4+t76;
t76=t14*t126;
t127=t6*t34;
t128=t127+t76;
t76=int_v_oo2zeta12*t86;
t86=t76+t128;
t128=t14*t41;
t129=t104*t91;
t130=t129+t128;
t128=t104*t130;
t129=t128+t86;
int_v_list320[38]=t129;
t86=t104*t66;
t128=t3*t86;
t130=t6*t89;
t131=t130+t128;
t128=int_v_oo2zeta12*t97;
t97=t128+t131;
t131=t104*t102;
t132=t74+t131;
t74=t104*t132;
t131=t74+t97;
int_v_list320[37]=t131;
t74=t6*t23;
t97=int_v_oo2zeta12*t26;
t26=t97+t74;
t132=t104*t33;
t133=t104*t132;
t132=t133+t26;
int_v_list320[36]=t132;
t26=t117*t32;
t32=t104*t26;
int_v_list320[35]=t32;
t133=t117*t15;
t15=t3*t133;
t134=t117*t58;
t58=t104*t134;
t135=t58+t15;
int_v_list320[34]=t135;
t58=t117*t82;
t82=t122+t58;
t58=t104*t82;
int_v_list320[33]=t58;
t122=t117*t41;
t41=t14*t122;
t136=t117*t91;
t91=t104*t136;
t137=t91+t41;
int_v_list320[32]=t137;
t41=t117*t66;
t91=t4+t41;
t4=t3*t91;
t41=t117*t102;
t102=t49+t41;
t41=t104*t102;
t49=t41+t4;
int_v_list320[31]=t49;
t4=t14*t66;
t41=t117*t33;
t33=t41+t4;
t4=t104*t33;
int_v_list320[30]=t4;
t41=t117*t26;
t26=t25+t41;
int_v_list320[29]=t26;
t25=t114+t121;
t41=t117*t134;
t66=t41+t25;
int_v_list320[28]=t66;
t25=t51+t15;
t15=t123+t25;
t25=t117*t82;
t41=t25+t15;
int_v_list320[27]=t41;
t15=t76+t127;
t25=t117*t136;
t51=t25+t15;
int_v_list320[26]=t51;
t15=t3*t122;
t25=t130+t15;
t15=t128+t25;
t25=t117*t102;
t76=t25+t15;
int_v_list320[25]=t76;
t15=t14*t91;
t25=t74+t15;
t15=t97+t25;
t25=t117*t33;
t33=t25+t15;
int_v_list320[24]=t33;
t15=t104*t24;
t25=t19*t15;
t74=t104*t27;
t82=t12*t74;
t74=t82+t25;
t25=t18+t21;
t18=t104*t35;
t21=t104*t18;
t18=t21+t25;
t21=t104*t18;
t18=t21+t74;
int_v_list320[23]=t18;
t21=t104*t48;
t74=t3*t9;
t82=t74+t21;
t21=t19*t82;
t97=t11+t8;
t8=t104*t16;
t11=t104*t8;
t102=t11+t97;
t11=t3*t102;
t114=t11+t21;
t11=t104*t52;
t21=t3*t13;
t121=t21+t11;
t11=t12*t121;
t121=t11+t114;
t11=t3*t8;
t8=t50+t11;
t11=t55+t8;
t8=t104*t59;
t114=t3*t16;
t123=t114+t8;
t8=t104*t123;
t123=t8+t11;
t8=t104*t123;
t11=t8+t121;
int_v_list320[22]=t11;
t8=t104*t73;
t121=t19*t8;
t123=t104*t77;
t127=t12*t123;
t123=t127+t121;
t121=t80+t75;
t127=t104*t83;
t128=t104*t127;
t127=t128+t121;
t121=t104*t127;
t127=t121+t123;
int_v_list320[21]=t127;
t121=t104*int_v_list003[0];
t123=t3*t121;
t128=t29+t123;
t29=t37+t128;
t37=t104*t43;
t123=t10+t37;
t37=t104*t123;
t128=t37+t29;
t29=t14*t128;
t37=t14*t38;
t130=t104*t85;
t134=t130+t37;
t37=t19*t134;
t130=t37+t29;
t29=t14*t40;
t37=t104*t88;
t136=t37+t29;
t29=t12*t136;
t37=t29+t130;
t29=t14*t123;
t123=t78+t29;
t29=t87+t123;
t78=t14*t43;
t87=t104*t93;
t123=t87+t78;
t78=t104*t123;
t87=t78+t29;
t29=t104*t87;
t78=t29+t37;
int_v_list320[20]=t78;
t29=t104*t68;
t37=t104*t29;
t87=t64+t37;
t37=t3*t87;
t64=t104*t96;
t123=t70+t64;
t64=t19*t123;
t70=t64+t37;
t37=t104*t99;
t64=t71+t37;
t37=t12*t64;
t64=t37+t70;
t37=t3*t29;
t29=t92+t37;
t37=t98+t29;
t29=t104*t105;
t70=t79+t29;
t29=t104*t70;
t70=t29+t37;
t29=t104*t70;
t37=t29+t64;
int_v_list320[19]=t37;
t29=t104*t100;
t64=t19*t29;
t70=t104*t107;
t71=t12*t70;
t70=t71+t64;
t64=t104*t111;
t71=t104*t64;
t64=t110+t71;
t71=t104*t64;
t64=t71+t70;
int_v_list320[18]=t64;
t70=t117*t24;
t24=t6*t70;
t71=t117*t27;
t79=int_v_oo2zeta12*t71;
t110=t79+t24;
t24=t117*t35;
t35=t104*t24;
t79=t104*t35;
t35=t79+t110;
int_v_list320[17]=t35;
t79=t117*t48;
t48=t6*t79;
t110=t117*t16;
t16=t104*t110;
t130=t3*t16;
t136=t130+t48;
t48=t117*t52;
t130=int_v_oo2zeta12*t48;
t138=t130+t136;
t130=t117*t59;
t59=t104*t130;
t136=t3*t110;
t139=t136+t59;
t59=t104*t139;
t139=t59+t138;
int_v_list320[16]=t139;
t59=t117*t73;
t73=t74+t59;
t59=t6*t73;
t74=t117*t77;
t138=t21+t74;
t21=int_v_oo2zeta12*t138;
t74=t21+t59;
t21=t117*t83;
t59=t114+t21;
t21=t104*t59;
t83=t104*t21;
t21=t83+t74;
int_v_list320[15]=t21;
t74=t117*t43;
t43=t104*t74;
t83=t117*int_v_list003[0];
t114=t3*t83;
t140=t114+t43;
t43=t14*t140;
t141=t117*t85;
t85=t6*t141;
t142=t85+t43;
t43=t117*t88;
t85=int_v_oo2zeta12*t43;
t143=t85+t142;
t85=t14*t74;
t142=t117*t93;
t93=t104*t142;
t144=t93+t85;
t85=t104*t144;
t93=t85+t143;
int_v_list320[14]=t93;
t85=t117*t68;
t143=t10+t85;
t10=t104*t143;
t85=t3*t10;
t144=t117*t96;
t96=t45+t144;
t45=t6*t96;
t144=t45+t85;
t45=t117*t99;
t85=t46+t45;
t45=int_v_oo2zeta12*t85;
t46=t45+t144;
t45=t3*t143;
t144=t117*t105;
t105=t54+t144;
t54=t104*t105;
t144=t54+t45;
t45=t104*t144;
t54=t45+t46;
int_v_list320[13]=t54;
t45=t14*t63;
t46=t117*t100;
t100=t46+t45;
t45=t6*t100;
t46=t14*t65;
t144=t117*t107;
t145=t144+t46;
t46=int_v_oo2zeta12*t145;
t144=t46+t45;
t45=t14*t68;
t46=t117*t111;
t68=t46+t45;
t45=t104*t68;
t46=t104*t45;
t45=t46+t144;
int_v_list320[12]=t45;
t46=t117*t24;
t24=t25+t46;
t25=t104*t24;
int_v_list320[11]=t25;
t46=t55+t50;
t50=t117*t130;
t55=t50+t46;
t46=t104*t55;
t50=t117*t110;
t110=t97+t50;
t50=t3*t110;
t97=t50+t46;
int_v_list320[10]=t97;
t46=t75+t136;
t75=t80+t46;
t46=t117*t59;
t59=t46+t75;
t46=t104*t59;
int_v_list320[9]=t46;
t75=t117*t74;
t80=t39+t75;
t39=t14*t80;
t75=t117*t142;
t111=t90+t75;
t75=t104*t111;
t90=t75+t39;
int_v_list320[8]=t90;
t39=t56+t114;
t56=t62+t39;
t39=t117*t143;
t62=t39+t56;
t39=t3*t62;
t56=t3*t74;
t74=t92+t56;
t56=t98+t74;
t74=t117*t105;
t75=t74+t56;
t56=t104*t75;
t74=t56+t39;
int_v_list320[7]=t74;
t39=t14*t143;
t56=t101+t39;
t39=t108+t56;
t56=t117*t68;
t68=t56+t39;
t39=t104*t68;
int_v_list320[6]=t39;
t56=t19*t70;
t92=t12*t71;
t71=t92+t56;
t56=t117*t24;
t24=t56+t71;
int_v_list320[5]=t24;
t56=t19*t79;
t71=t12*t48;
t48=t71+t56;
t56=t117*t55;
t55=t56+t48;
int_v_list320[4]=t55;
t48=t19*t73;
t56=t50+t48;
t48=t12*t138;
t50=t48+t56;
t48=t117*t59;
t56=t48+t50;
int_v_list320[3]=t56;
t48=t19*t141;
t50=t12*t43;
t43=t50+t48;
t48=t117*t111;
t50=t48+t43;
int_v_list320[2]=t50;
t43=t19*t96;
t48=t3*t80;
t59=t48+t43;
t43=t12*t85;
t48=t43+t59;
t43=t117*t75;
t59=t43+t48;
int_v_list320[1]=t59;
t43=t14*t62;
t48=t19*t100;
t71=t48+t43;
t43=t12*t145;
t48=t43+t71;
t43=t117*t68;
t68=t43+t48;
int_v_list320[0]=t68;
t43=t6*int_v_list002[0];
t48=int_v_oo2zeta12*int_v_list001[0];
t71=t48+t43;
t43=t1*t2;
t48=t43+t71;
t43=t3*t48;
t75=t3*int_v_list002[0];
t85=t1*t9;
t92=t85+t75;
t85=t19*t92;
t98=t85+t43;
t85=t3*int_v_list001[0];
t101=t1*t13;
t105=t101+t85;
t101=t12*t105;
t108=t101+t98;
t98=t1*t17;
t101=t98+t108;
double**restrictxx int_v_list31=int_v_list3[1];
double*restrictxx int_v_list310=int_v_list31[0];
int_v_list310[29]=t101;
t98=t1*t38;
t108=t19*t98;
t111=t1*t40;
t114=t12*t111;
t130=t114+t108;
t108=t1*t44;
t114=t108+t130;
int_v_list310[28]=t114;
t108=t1*t63;
t130=t19*t108;
t136=t1*t65;
t138=t12*t136;
t142=t138+t130;
t130=t1*t69;
t138=t130+t142;
int_v_list310[27]=t138;
t130=t104*t17;
int_v_list310[26]=t130;
t142=t104*t44;
t143=t43+t142;
int_v_list310[25]=t143;
t142=t104*t69;
int_v_list310[24]=t142;
t144=t117*t17;
int_v_list310[23]=t144;
t145=t117*t44;
int_v_list310[22]=t145;
t44=t117*t69;
t69=t43+t44;
int_v_list310[21]=t69;
t43=t6*t92;
t44=int_v_oo2zeta12*t105;
t105=t44+t43;
t43=t104*t94;
t44=t43+t105;
int_v_list310[20]=t44;
t43=t104*t2;
t94=t3*t43;
t146=t6*t98;
t147=t146+t94;
t94=int_v_oo2zeta12*t111;
t111=t94+t147;
t147=t104*t126;
t126=t147+t111;
int_v_list310[19]=t126;
t111=t6*t108;
t147=int_v_oo2zeta12*t136;
t136=t147+t111;
t148=t104*t86;
t86=t148+t136;
int_v_list310[18]=t86;
t136=t104*t133;
int_v_list310[17]=t136;
t148=t117*t2;
t2=t3*t148;
t149=t104*t122;
t150=t149+t2;
int_v_list310[16]=t150;
t149=t104*t91;
int_v_list310[15]=t149;
t151=t117*t133;
t133=t105+t151;
int_v_list310[14]=t133;
t105=t94+t146;
t94=t117*t122;
t122=t94+t105;
int_v_list310[13]=t122;
t94=t111+t2;
t2=t147+t94;
t94=t117*t91;
t91=t94+t2;
int_v_list310[12]=t91;
t2=t104*t9;
t94=t19*t2;
t105=t104*t13;
t111=t12*t105;
t105=t111+t94;
t94=t104*t102;
t102=t94+t105;
int_v_list310[11]=t102;
t94=t104*t38;
t105=t75+t94;
t94=t19*t105;
t111=t104*t121;
t121=t71+t111;
t111=t3*t121;
t146=t111+t94;
t94=t104*t40;
t111=t85+t94;
t94=t12*t111;
t111=t94+t146;
t94=t104*t128;
t128=t94+t111;
int_v_list310[10]=t128;
t94=t104*t63;
t111=t19*t94;
t146=t104*t65;
t147=t12*t146;
t146=t147+t111;
t111=t104*t87;
t87=t111+t146;
int_v_list310[9]=t87;
t111=t117*t9;
t9=t6*t111;
t146=t117*t13;
t147=int_v_oo2zeta12*t146;
t151=t147+t9;
t9=t104*t16;
t16=t9+t151;
int_v_list310[8]=t16;
t9=t117*t38;
t38=t6*t9;
t147=t104*t83;
t151=t3*t147;
t152=t151+t38;
t38=t117*t40;
t151=int_v_oo2zeta12*t38;
t153=t151+t152;
t151=t104*t140;
t140=t151+t153;
int_v_list310[7]=t140;
t151=t117*t63;
t63=t75+t151;
t75=t6*t63;
t151=t117*t65;
t152=t85+t151;
t85=int_v_oo2zeta12*t152;
t151=t85+t75;
t75=t104*t10;
t10=t75+t151;
int_v_list310[6]=t10;
t75=t104*t110;
int_v_list310[5]=t75;
t85=t104*t80;
t151=t117*t83;
t83=t71+t151;
t71=t3*t83;
t151=t71+t85;
int_v_list310[4]=t151;
t85=t104*t62;
int_v_list310[3]=t85;
t153=t19*t111;
t154=t12*t146;
t146=t154+t153;
t153=t117*t110;
t110=t153+t146;
int_v_list310[2]=t110;
t146=t19*t9;
t153=t12*t38;
t38=t153+t146;
t146=t117*t80;
t80=t146+t38;
int_v_list310[1]=t80;
t38=t19*t63;
t146=t71+t38;
t38=t12*t152;
t71=t38+t146;
t38=t117*t62;
t146=t38+t71;
int_v_list310[0]=t146;
t38=t1*int_v_list002[0];
t71=t19*t38;
t152=t1*int_v_list001[0];
t153=t12*t152;
t154=t153+t71;
t71=t1*t48;
t153=t71+t154;
double**restrictxx int_v_list30=int_v_list3[0];
double*restrictxx int_v_list300=int_v_list30[0];
int_v_list300[9]=t153;
t71=t104*t48;
int_v_list300[8]=t71;
t154=t117*t48;
int_v_list300[7]=t154;
t48=t6*t38;
t155=int_v_oo2zeta12*t152;
t152=t155+t48;
t48=t104*t43;
t43=t48+t152;
int_v_list300[6]=t43;
t48=t104*t148;
int_v_list300[5]=t48;
t155=t117*t148;
t148=t152+t155;
int_v_list300[4]=t148;
t152=t104*int_v_list002[0];
t155=t19*t152;
t156=t104*int_v_list001[0];
t157=t12*t156;
t156=t157+t155;
t155=t104*t121;
t121=t155+t156;
int_v_list300[3]=t121;
t155=t117*int_v_list002[0];
t156=t6*t155;
t157=t117*int_v_list001[0];
t158=int_v_oo2zeta12*t157;
t159=t158+t156;
t156=t104*t147;
t147=t156+t159;
int_v_list300[2]=t147;
t156=t104*t83;
int_v_list300[1]=t156;
t158=t19*t155;
t19=t12*t157;
t12=t19+t158;
t19=t117*t83;
t83=t19+t12;
int_v_list300[0]=t83;
t12=t14*t92;
t19=t6*t27;
t27=t19+t12;
t12=t20*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t20=int_v_oo2zeta34*int_v_list000[0];
t157=t20+t12;
t12=t5*t13;
t20=t12+t157;
t12=t5*int_v_list001[0];
t5=t7*int_v_list000[0];
t158=t5+t12;
t5=t7*t158;
t7=t5+t20;
t5=int_v_oo2zeta12*t7;
t7=t5+t27;
t12=t1*t22;
t20=t12+t7;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list22=int_v_list2[2];
double*restrictxx int_v_list220=int_v_list22[0];
int_v_list220[35]=t20;
t7=t28*t17;
t12=t3*t38;
t27=t6*t13;
t159=t27+t12;
t160=int_v_oo2zeta12*t158;
t161=t160+t159;
t159=t1*t92;
t162=t159+t161;
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t162;
t159=t36*t162;
t161=t159+t7;
int_v_list220[34]=t161;
t7=t53*t17;
t17=t61*t162;
t159=t17+t7;
int_v_list220[33]=t159;
t7=t6*t88;
t17=t28*t40;
t88=t157+t17;
t17=t28*int_v_list001[0];
t162=t36*int_v_list000[0];
t163=t162+t17;
t17=t36*t163;
t162=t17+t88;
t17=int_v_oo2zeta12*t162;
t88=t17+t7;
t162=t1*t34;
t164=t162+t88;
int_v_list220[32]=t164;
t162=t6*t99;
t99=t28*t65;
t165=t53*int_v_list001[0];
t166=t61*int_v_list000[0];
t167=t166+t165;
t165=t36*t167;
t166=t165+t99;
t99=int_v_oo2zeta12*t166;
t165=t99+t162;
t166=t1*t89;
t168=t166+t165;
int_v_list220[31]=t168;
t165=t6*t107;
t107=t53*t65;
t166=t157+t107;
t107=t61*t167;
t157=t107+t166;
t107=int_v_oo2zeta12*t157;
t157=t107+t165;
t166=t1*t23;
t169=t166+t157;
int_v_list220[30]=t169;
t166=t104*t22;
int_v_list220[29]=t166;
t170=t3*t92;
t171=t104*t47;
t172=t171+t170;
int_v_list220[28]=t172;
t171=t104*t72;
int_v_list220[27]=t171;
t173=t14*t98;
t174=t104*t34;
t175=t174+t173;
int_v_list220[26]=t175;
t173=t104*t89;
t174=t3*t108;
t176=t174+t173;
int_v_list220[25]=t176;
t173=t104*t23;
int_v_list220[24]=t173;
t174=t117*t22;
int_v_list220[23]=t174;
t22=t117*t47;
int_v_list220[22]=t22;
t47=t117*t72;
t72=t170+t47;
int_v_list220[21]=t72;
t47=t117*t34;
int_v_list220[20]=t47;
t34=t117*t89;
t89=t3*t98;
t170=t89+t34;
int_v_list220[19]=t170;
t34=t14*t108;
t89=t117*t23;
t23=t89+t34;
int_v_list220[18]=t23;
t34=t5+t19;
t5=t104*t15;
t15=t5+t34;
int_v_list220[17]=t15;
t5=t3*t2;
t19=t6*t52;
t52=t19+t5;
t5=t28*t13;
t89=t36*t158;
t177=t89+t5;
t5=int_v_oo2zeta12*t177;
t89=t5+t52;
t52=t104*t82;
t82=t52+t89;
int_v_list220[16]=t82;
t52=t6*t77;
t77=t53*t13;
t13=t61*t158;
t53=t13+t77;
t13=int_v_oo2zeta12*t53;
t53=t13+t52;
t61=t104*t8;
t8=t61+t53;
int_v_list220[15]=t8;
t53=t14*t105;
t61=t7+t53;
t7=t17+t61;
t17=t104*t134;
t53=t17+t7;
int_v_list220[14]=t53;
t7=t3*t94;
t17=t162+t7;
t7=t99+t17;
t17=t104*t123;
t61=t17+t7;
int_v_list220[13]=t61;
t7=t104*t29;
t17=t157+t7;
int_v_list220[12]=t17;
t7=t104*t70;
int_v_list220[11]=t7;
t29=t104*t79;
t77=t3*t111;
t89=t77+t29;
int_v_list220[10]=t89;
t29=t104*t73;
int_v_list220[9]=t29;
t99=t14*t9;
t123=t104*t141;
t134=t123+t99;
int_v_list220[8]=t134;
t99=t3*t63;
t123=t104*t96;
t96=t123+t99;
int_v_list220[7]=t96;
t99=t104*t100;
int_v_list220[6]=t99;
t123=t117*t70;
t70=t34+t123;
int_v_list220[5]=t70;
t34=t5+t19;
t5=t117*t79;
t19=t5+t34;
int_v_list220[4]=t19;
t5=t52+t77;
t34=t13+t5;
t5=t117*t73;
t13=t5+t34;
int_v_list220[3]=t13;
t5=t117*t141;
t34=t88+t5;
int_v_list220[2]=t34;
t5=t28*t62;
t28=t3*t155;
t52=t6*t65;
t62=t52+t28;
t65=int_v_oo2zeta12*t167;
t73=t65+t62;
t62=t117*t63;
t77=t62+t73;
int_v_list210[0]=t77;
t62=t36*t77;
t36=t62+t5;
int_v_list220[1]=t36;
t5=t14*t63;
t14=t165+t5;
t5=t107+t14;
t14=t117*t100;
t62=t14+t5;
int_v_list220[0]=t62;
t5=t6*t40;
t14=int_v_oo2zeta12*t163;
t40=t14+t5;
t73=t1*t98;
t77=t73+t40;
int_v_list210[16]=t77;
t73=t65+t52;
t52=t1*t108;
t65=t52+t73;
int_v_list210[15]=t65;
t52=t104*t92;
int_v_list210[14]=t52;
t79=t104*t98;
t88=t12+t79;
int_v_list210[13]=t88;
t79=t104*t108;
int_v_list210[12]=t79;
t100=t117*t92;
int_v_list210[11]=t100;
t92=t117*t98;
int_v_list210[10]=t92;
t98=t117*t108;
t107=t12+t98;
int_v_list210[9]=t107;
t12=t160+t27;
t27=t104*t2;
t2=t27+t12;
int_v_list210[8]=t2;
t27=t3*t152;
t3=t5+t27;
t5=t14+t3;
t3=t104*t105;
t14=t3+t5;
int_v_list210[7]=t14;
t3=t104*t94;
t5=t73+t3;
int_v_list210[6]=t5;
t3=t104*t111;
int_v_list210[5]=t3;
t27=t104*t9;
t73=t28+t27;
int_v_list210[4]=t73;
t27=t104*t63;
int_v_list210[3]=t27;
t28=t117*t111;
t63=t12+t28;
int_v_list210[2]=t63;
t12=t117*t9;
t9=t40+t12;
int_v_list210[1]=t9;
t12=t6*int_v_list001[0];
t6=int_v_oo2zeta12*int_v_list000[0];
t28=t6+t12;
t6=t1*t38;
t1=t6+t28;
double**restrictxx int_v_list20=int_v_list2[0];
double*restrictxx int_v_list200=int_v_list20[0];
int_v_list200[5]=t1;
t6=t104*t38;
int_v_list200[4]=t6;
t12=t117*t38;
int_v_list200[3]=t12;
t38=t104*t152;
t40=t28+t38;
int_v_list200[2]=t40;
t38=t104*t155;
int_v_list200[1]=t38;
t94=t117*t155;
t98=t28+t94;
int_v_list200[0]=t98;
return 1;}
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i2311.cc������������������������������������������������������0000644�0013352�0000144�00000023603�07713556646�020132� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i2311(){
/* the cost is 531 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
t1=int_v_zeta34*int_v_ooze;
t2=int_v_oo2zeta12*t1;
t1=(-1)*t2;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t3=int_v_oo2zeta12*int_v_list001[0];
t4=t3+t2;
t2=int_v_W0-int_v_p120;
double*restrictxx int_v_list003=int_v_list00[3];
t3=t2*int_v_list003[0];
t5=int_v_p120-int_v_r10;
t6=t5*int_v_list002[0];
t7=t6+t3;
t3=t2*t7;
t6=t3+t4;
t3=t2*int_v_list002[0];
t8=t5*int_v_list001[0];
t9=t8+t3;
t3=t5*t9;
t8=t3+t6;
t3=0.5*int_v_ooze;
t6=t3*t8;
t8=t3*int_v_list002[0];
t10=int_v_W0-int_v_p340;
t11=t10*int_v_list003[0];
t12=int_v_p340-int_v_r30;
t13=t12*int_v_list002[0];
t14=t13+t11;
t11=t2*t14;
t13=t11+t8;
t11=t10*int_v_list002[0];
t15=t12*int_v_list001[0];
t16=t15+t11;
t11=t5*t16;
t15=t11+t13;
t11=2*int_v_ooze;
t13=int_v_zeta34*t11;
t11=int_v_oo2zeta12*t13;
t13=(-1)*t11;
t11=t13*t15;
t17=t11+t6;
t11=t3*int_v_list001[0];
t18=t2*t16;
t19=t18+t11;
t18=t10*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t20=t12*int_v_list000[0];
t21=t20+t18;
t18=t5*t21;
t20=t18+t19;
t18=int_v_oo2zeta12*2;
t19=t18*t20;
t22=t19+t17;
t17=t3*t7;
t19=t1*t14;
t23=t19+t17;
t24=int_v_oo2zeta12*t16;
t25=t24+t23;
t23=t3*int_v_list003[0];
double*restrictxx int_v_list004=int_v_list00[4];
t26=t10*int_v_list004[0];
t10=t12*int_v_list003[0];
t12=t10+t26;
t10=t2*t12;
t26=t10+t23;
t10=t5*t14;
t27=t10+t26;
t10=t2*t27;
t26=t10+t25;
t10=t5*t15;
t25=t10+t26;
t10=t2*t25;
t26=t10+t22;
t10=t3*t9;
t22=t1*t16;
t28=t22+t10;
t29=int_v_oo2zeta12*t21;
t30=t29+t28;
t28=t2*t15;
t31=t28+t30;
t28=t5*t20;
t30=t28+t31;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t30;
t28=t5*t30;
t31=t28+t26;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list31=int_v_list3[1];
double*restrictxx int_v_list310=int_v_list31[0];
int_v_list310[29]=t31;
t26=int_v_W2-int_v_p342;
t28=t26*int_v_list003[0];
t32=int_v_p342-int_v_r32;
t33=t32*int_v_list002[0];
t34=t33+t28;
t28=t2*t34;
t33=t26*int_v_list002[0];
t35=t32*int_v_list001[0];
t36=t35+t33;
t33=t5*t36;
t35=t33+t28;
t28=t13*t35;
t33=t2*t36;
t37=t26*int_v_list001[0];
t38=t32*int_v_list000[0];
t39=t38+t37;
t37=t5*t39;
t38=t37+t33;
t33=t18*t38;
t37=t33+t28;
t28=t1*t34;
t33=int_v_oo2zeta12*t36;
t40=t33+t28;
t41=t26*int_v_list004[0];
t26=t32*int_v_list003[0];
t32=t26+t41;
t26=t2*t32;
t41=t5*t34;
t42=t41+t26;
t26=t2*t42;
t41=t26+t40;
t26=t5*t35;
t43=t26+t41;
t26=t2*t43;
t41=t26+t37;
t26=t1*t36;
t37=int_v_oo2zeta12*t39;
t44=t37+t26;
t45=t2*t35;
t46=t45+t44;
t45=t5*t38;
t47=t45+t46;
int_v_list210[16]=t47;
t45=t5*t47;
t46=t45+t41;
int_v_list310[28]=t46;
t41=int_v_W1-int_v_p341;
t45=t41*int_v_list003[0];
t48=int_v_p341-int_v_r31;
t49=t48*int_v_list002[0];
t50=t49+t45;
t45=t2*t50;
t49=t41*int_v_list002[0];
t51=t48*int_v_list001[0];
t52=t51+t49;
t49=t5*t52;
t51=t49+t45;
t45=t13*t51;
t49=t2*t52;
t53=t41*int_v_list001[0];
t54=t48*int_v_list000[0];
t55=t54+t53;
t53=t5*t55;
t54=t53+t49;
t49=t18*t54;
t53=t49+t45;
t45=t1*t50;
t49=int_v_oo2zeta12*t52;
t56=t49+t45;
t57=t41*int_v_list004[0];
t41=t48*int_v_list003[0];
t48=t41+t57;
t41=t2*t48;
t57=t5*t50;
t58=t57+t41;
t41=t2*t58;
t57=t41+t56;
t41=t5*t51;
t59=t41+t57;
t41=t2*t59;
t57=t41+t53;
t41=t1*t52;
t53=int_v_oo2zeta12*t55;
t60=t53+t41;
t61=t2*t51;
t2=t61+t60;
t61=t5*t54;
t62=t61+t2;
int_v_list210[15]=t62;
t2=t5*t62;
t5=t2+t57;
int_v_list310[27]=t5;
t2=int_v_W2-int_v_p122;
t57=t2*t25;
t61=int_v_p122-int_v_r12;
t63=t61*t30;
t64=t63+t57;
int_v_list310[26]=t64;
t57=t2*t43;
t63=t6+t57;
t57=t61*t47;
t65=t57+t63;
int_v_list310[25]=t65;
t57=t2*t59;
t63=t61*t62;
t66=t63+t57;
int_v_list310[24]=t66;
t57=int_v_W1-int_v_p121;
t63=t25*t57;
t25=int_v_p121-int_v_r11;
t67=t25*t30;
t30=t67+t63;
int_v_list310[23]=t30;
t63=t57*t43;
t43=t25*t47;
t47=t43+t63;
int_v_list310[22]=t47;
t43=t57*t59;
t59=t6+t43;
t6=t25*t62;
t43=t6+t59;
int_v_list310[21]=t43;
t6=t1*t15;
t59=int_v_oo2zeta12*t20;
t62=t59+t6;
t6=t2*t27;
t59=t61*t15;
t63=t59+t6;
t6=t2*t63;
t59=t6+t62;
t6=t2*t15;
t63=t61*t20;
t67=t63+t6;
int_v_list210[14]=t67;
t6=t61*t67;
t63=t6+t59;
int_v_list310[20]=t63;
t6=t2*t7;
t59=t61*t9;
t67=t59+t6;
t6=t3*t67;
t59=t1*t35;
t67=t59+t6;
t6=int_v_oo2zeta12*t38;
t68=t6+t67;
t67=t2*t42;
t69=t17+t67;
t67=t61*t35;
t70=t67+t69;
t67=t2*t70;
t69=t67+t68;
t67=t2*t35;
t68=t10+t67;
t67=t61*t38;
t70=t67+t68;
int_v_list210[13]=t70;
t67=t61*t70;
t68=t67+t69;
int_v_list310[19]=t68;
t67=t1*t51;
t69=int_v_oo2zeta12*t54;
t70=t69+t67;
t71=t2*t58;
t72=t61*t51;
t73=t72+t71;
t71=t2*t73;
t72=t71+t70;
t70=t2*t51;
t71=t61*t54;
t73=t71+t70;
int_v_list210[12]=t73;
t70=t61*t73;
t71=t70+t72;
int_v_list310[18]=t71;
t70=t57*t27;
t27=t25*t15;
t72=t27+t70;
t27=t2*t72;
t70=t57*t15;
t15=t25*t20;
t20=t15+t70;
int_v_list210[11]=t20;
t15=t61*t20;
t70=t15+t27;
int_v_list310[17]=t70;
t15=t57*t7;
t7=t25*t9;
t9=t7+t15;
t7=t3*t9;
t9=t57*t42;
t15=t25*t35;
t27=t15+t9;
t9=t2*t27;
t15=t9+t7;
t9=t57*t35;
t35=t25*t38;
t38=t35+t9;
int_v_list210[10]=t38;
t9=t61*t38;
t35=t9+t15;
int_v_list310[16]=t35;
t9=t57*t58;
t15=t17+t9;
t9=t25*t51;
t17=t9+t15;
t9=t2*t17;
t15=t57*t51;
t42=t10+t15;
t10=t25*t54;
t15=t10+t42;
int_v_list210[9]=t15;
t10=t61*t15;
t42=t10+t9;
int_v_list310[15]=t42;
t9=t57*t72;
t10=t62+t9;
t9=t25*t20;
t20=t9+t10;
int_v_list310[14]=t20;
t9=t6+t59;
t6=t57*t27;
t10=t6+t9;
t6=t25*t38;
t9=t6+t10;
int_v_list310[13]=t9;
t6=t67+t7;
t7=t69+t6;
t6=t57*t17;
t10=t6+t7;
t6=t25*t15;
t7=t6+t10;
int_v_list310[12]=t7;
t6=t2*t14;
t10=t61*t16;
t15=t10+t6;
t6=t13*t15;
t10=t2*t16;
t17=t61*t21;
t27=t17+t10;
t10=t18*t27;
t17=t10+t6;
t6=t24+t19;
t10=t2*t12;
t19=t61*t14;
t24=t19+t10;
t10=t2*t24;
t19=t10+t6;
t10=t61*t15;
t24=t10+t19;
t10=t2*t24;
t19=t10+t17;
t10=t29+t22;
t17=t2*t15;
t15=t17+t10;
t17=t61*t27;
t22=t17+t15;
int_v_list210[8]=t22;
t15=t61*t22;
t17=t15+t19;
int_v_list310[11]=t17;
t15=t2*t34;
t19=t8+t15;
t15=t61*t36;
t22=t15+t19;
t15=t13*t22;
t19=t2*int_v_list003[0];
t24=t61*int_v_list002[0];
t27=t24+t19;
t19=t2*t27;
t24=t4+t19;
t19=t2*int_v_list002[0];
t29=t61*int_v_list001[0];
t38=t29+t19;
t19=t61*t38;
t29=t19+t24;
t19=t3*t29;
t24=t19+t15;
t15=t2*t36;
t19=t11+t15;
t15=t61*t39;
t29=t15+t19;
t15=t18*t29;
t19=t15+t24;
t15=t3*t27;
t24=t28+t15;
t15=t33+t24;
t24=t2*t32;
t27=t23+t24;
t24=t61*t34;
t28=t24+t27;
t24=t2*t28;
t27=t24+t15;
t15=t61*t22;
t24=t15+t27;
t15=t2*t24;
t24=t15+t19;
t15=t3*t38;
t19=t26+t15;
t15=t37+t19;
t19=t2*t22;
t22=t19+t15;
t15=t61*t29;
t19=t15+t22;
int_v_list210[7]=t19;
t15=t61*t19;
t19=t15+t24;
int_v_list310[10]=t19;
t15=t2*t50;
t22=t61*t52;
t24=t22+t15;
t15=t13*t24;
t22=t2*t52;
t26=t61*t55;
t27=t26+t22;
t22=t18*t27;
t26=t22+t15;
t15=t2*t48;
t22=t61*t50;
t28=t22+t15;
t15=t2*t28;
t22=t56+t15;
t15=t61*t24;
t28=t15+t22;
t15=t2*t28;
t22=t15+t26;
t15=t2*t24;
t24=t60+t15;
t15=t61*t27;
t26=t15+t24;
int_v_list210[6]=t26;
t15=t61*t26;
t24=t15+t22;
int_v_list310[9]=t24;
t15=t57*t14;
t22=t25*t16;
t26=t22+t15;
t15=t1*t26;
t22=t57*t16;
t16=t25*t21;
t21=t16+t22;
t16=int_v_oo2zeta12*t21;
t22=t16+t15;
t15=t57*t12;
t12=t25*t14;
t14=t12+t15;
t12=t2*t14;
t15=t61*t26;
t16=t15+t12;
t12=t2*t16;
t15=t12+t22;
t12=t2*t26;
t16=t61*t21;
t22=t16+t12;
int_v_list210[5]=t22;
t12=t61*t22;
t16=t12+t15;
int_v_list310[8]=t16;
t12=t57*t34;
t15=t25*t36;
t22=t15+t12;
t12=t1*t22;
t15=t57*int_v_list003[0];
t27=t25*int_v_list002[0];
t28=t27+t15;
t15=t2*t28;
t27=t25*int_v_list001[0];
t29=t57*int_v_list002[0];
t33=t29+t27;
t27=t61*t33;
t29=t27+t15;
t15=t3*t29;
t27=t15+t12;
t12=t57*t36;
t15=t25*t39;
t29=t15+t12;
t12=int_v_oo2zeta12*t29;
t15=t12+t27;
t12=t57*t32;
t27=t25*t34;
t32=t27+t12;
t12=t2*t32;
t27=t3*t28;
t34=t27+t12;
t12=t61*t22;
t36=t12+t34;
t12=t2*t36;
t34=t12+t15;
t12=t2*t22;
t15=t3*t33;
t36=t15+t12;
t12=t61*t29;
t37=t12+t36;
int_v_list210[4]=t37;
t12=t61*t37;
t36=t12+t34;
int_v_list310[7]=t36;
t12=t57*t50;
t34=t8+t12;
t8=t25*t52;
t12=t8+t34;
t8=t1*t12;
t1=t57*t52;
t34=t11+t1;
t1=t25*t55;
t11=t1+t34;
t1=int_v_oo2zeta12*t11;
t34=t1+t8;
t1=t57*t48;
t8=t23+t1;
t1=t25*t50;
t23=t1+t8;
t1=t2*t23;
t8=t61*t12;
t37=t8+t1;
t1=t2*t37;
t8=t1+t34;
t1=t2*t12;
t34=t61*t11;
t37=t34+t1;
int_v_list210[3]=t37;
t1=t61*t37;
t34=t1+t8;
int_v_list310[6]=t34;
t1=t57*t14;
t8=t6+t1;
t1=t25*t26;
t6=t1+t8;
t1=t2*t6;
t8=t57*t26;
t14=t10+t8;
t8=t25*t21;
t10=t8+t14;
int_v_list210[2]=t10;
t8=t61*t10;
t14=t8+t1;
int_v_list310[5]=t14;
t1=t57*t32;
t8=t40+t1;
t1=t25*t22;
t32=t1+t8;
t1=t2*t32;
t8=t57*t28;
t28=t4+t8;
t4=t25*t33;
t8=t4+t28;
t4=t3*t8;
t3=t4+t1;
t1=t57*t22;
t8=t44+t1;
t1=t25*t29;
t28=t1+t8;
int_v_list210[1]=t28;
t1=t61*t28;
t8=t1+t3;
int_v_list310[4]=t8;
t1=t45+t27;
t3=t49+t1;
t1=t57*t23;
t23=t1+t3;
t1=t25*t12;
t3=t1+t23;
t1=t2*t3;
t2=t41+t15;
t15=t53+t2;
t2=t57*t12;
t23=t2+t15;
t2=t25*t11;
t15=t2+t23;
int_v_list210[0]=t15;
t2=t61*t15;
t23=t2+t1;
int_v_list310[3]=t23;
t1=t13*t26;
t2=t18*t21;
t21=t2+t1;
t1=t57*t6;
t2=t1+t21;
t1=t25*t10;
t6=t1+t2;
int_v_list310[2]=t6;
t1=t13*t22;
t2=t18*t29;
t10=t2+t1;
t1=t57*t32;
t2=t1+t10;
t1=t25*t28;
t10=t1+t2;
int_v_list310[1]=t10;
t1=t13*t12;
t2=t4+t1;
t1=t18*t11;
t4=t1+t2;
t1=t57*t3;
t2=t1+t4;
t1=t25*t15;
t3=t1+t2;
int_v_list310[0]=t3;
return 1;}
�����������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i2311AB.cc����������������������������������������������������0000644�0013352�0000144�00000016247�07713556646�020343� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i2311eAB(){
/* the cost is 318 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
t1=int_v_zeta34*int_v_ooze;
t2=int_v_oo2zeta12*t1;
t1=(-1)*t2;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t3=int_v_oo2zeta12*int_v_list001[0];
t4=t3+t2;
t2=int_v_W0-int_v_p120;
double*restrictxx int_v_list003=int_v_list00[3];
t3=t2*int_v_list003[0];
t5=t2*t3;
t6=t5+t4;
t5=0.5*int_v_ooze;
t7=t5*t6;
t6=t5*int_v_list002[0];
t8=int_v_W0-int_v_p340;
t9=t8*int_v_list003[0];
t10=int_v_p340-int_v_r30;
t11=t10*int_v_list002[0];
t12=t11+t9;
t9=t2*t12;
t11=t9+t6;
t9=2*int_v_ooze;
t13=int_v_zeta34*t9;
t9=int_v_oo2zeta12*t13;
t13=(-1)*t9;
t9=t13*t11;
t14=t9+t7;
t9=t5*int_v_list001[0];
t15=t8*int_v_list002[0];
t16=t10*int_v_list001[0];
t17=t16+t15;
t15=t2*t17;
t16=t15+t9;
t15=int_v_oo2zeta12*2;
t18=t15*t16;
t19=t18+t14;
t14=t5*t3;
t18=t1*t12;
t20=t18+t14;
t21=int_v_oo2zeta12*t17;
t22=t21+t20;
t20=t5*int_v_list003[0];
double*restrictxx int_v_list004=int_v_list00[4];
t23=t8*int_v_list004[0];
t24=t10*int_v_list003[0];
t25=t24+t23;
t23=t2*t25;
t24=t23+t20;
t23=t2*t24;
t26=t23+t22;
t22=t2*t26;
t23=t22+t19;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list31=int_v_list3[1];
double*restrictxx int_v_list310=int_v_list31[0];
int_v_list310[29]=t23;
t19=int_v_W2-int_v_p342;
t22=t19*int_v_list003[0];
t27=int_v_p342-int_v_r32;
t28=t27*int_v_list002[0];
t29=t28+t22;
t22=t2*t29;
t28=t13*t22;
t30=t19*int_v_list002[0];
t31=t27*int_v_list001[0];
t32=t31+t30;
t30=t2*t32;
t31=t15*t30;
t33=t31+t28;
t28=t1*t29;
t31=int_v_oo2zeta12*t32;
t34=t31+t28;
t35=t19*int_v_list004[0];
t36=t27*int_v_list003[0];
t37=t36+t35;
t35=t2*t37;
t36=t2*t35;
t38=t36+t34;
t36=t2*t38;
t39=t36+t33;
int_v_list310[28]=t39;
t33=int_v_W1-int_v_p341;
t36=t33*int_v_list003[0];
t40=int_v_p341-int_v_r31;
t41=t40*int_v_list002[0];
t42=t41+t36;
t36=t2*t42;
t41=t13*t36;
t43=t33*int_v_list002[0];
t44=t40*int_v_list001[0];
t45=t44+t43;
t43=t2*t45;
t44=t15*t43;
t46=t44+t41;
t41=t1*t42;
t44=int_v_oo2zeta12*t45;
t47=t44+t41;
t48=t33*int_v_list004[0];
t49=t40*int_v_list003[0];
t50=t49+t48;
t48=t2*t50;
t49=t2*t48;
t51=t49+t47;
t49=t2*t51;
t52=t49+t46;
int_v_list310[27]=t52;
t46=int_v_W2-int_v_p122;
t49=t46*t26;
int_v_list310[26]=t49;
t53=t46*t38;
t54=t7+t53;
int_v_list310[25]=t54;
t53=t46*t51;
int_v_list310[24]=t53;
t55=int_v_W1-int_v_p121;
t56=t26*t55;
int_v_list310[23]=t56;
t26=t55*t38;
int_v_list310[22]=t26;
t38=t55*t51;
t51=t7+t38;
int_v_list310[21]=t51;
t7=t1*t11;
t38=int_v_oo2zeta12*t16;
t16=t38+t7;
t7=t46*t24;
t38=t46*t7;
t7=t38+t16;
int_v_list310[20]=t7;
t38=t46*t3;
t57=t5*t38;
t38=t1*t22;
t58=t38+t57;
t57=int_v_oo2zeta12*t30;
t30=t57+t58;
t58=t46*t35;
t59=t14+t58;
t58=t46*t59;
t59=t58+t30;
int_v_list310[19]=t59;
t30=t1*t36;
t58=int_v_oo2zeta12*t43;
t43=t58+t30;
t60=t46*t48;
t61=t46*t60;
t60=t61+t43;
int_v_list310[18]=t60;
t43=t55*t24;
t24=t46*t43;
int_v_list310[17]=t24;
t61=t55*t3;
t3=t5*t61;
t61=t55*t35;
t35=t46*t61;
t62=t35+t3;
int_v_list310[16]=t62;
t35=t55*t48;
t48=t14+t35;
t14=t46*t48;
int_v_list310[15]=t14;
t35=t55*t43;
t43=t16+t35;
int_v_list310[14]=t43;
t16=t57+t38;
t35=t55*t61;
t38=t35+t16;
int_v_list310[13]=t38;
t16=t30+t3;
t3=t58+t16;
t16=t55*t48;
t30=t16+t3;
int_v_list310[12]=t30;
t3=t46*t12;
t16=t13*t3;
t35=t46*t17;
t48=t15*t35;
t35=t48+t16;
t16=t21+t18;
t18=t46*t25;
t21=t46*t18;
t18=t21+t16;
t21=t46*t18;
t18=t21+t35;
int_v_list310[11]=t18;
t21=t46*t29;
t35=t6+t21;
t21=t13*t35;
t48=t46*int_v_list003[0];
t57=t46*t48;
t58=t4+t57;
t57=t5*t58;
t58=t57+t21;
t21=t46*t32;
t57=t9+t21;
t21=t15*t57;
t57=t21+t58;
t21=t5*t48;
t48=t28+t21;
t21=t31+t48;
t28=t46*t37;
t31=t20+t28;
t28=t46*t31;
t31=t28+t21;
t21=t46*t31;
t28=t21+t57;
int_v_list310[10]=t28;
t21=t46*t42;
t31=t13*t21;
t48=t46*t45;
t57=t15*t48;
t48=t57+t31;
t31=t46*t50;
t57=t46*t31;
t31=t47+t57;
t47=t46*t31;
t31=t47+t48;
int_v_list310[9]=t31;
t47=t55*t12;
t12=t1*t47;
t48=t55*t17;
t57=int_v_oo2zeta12*t48;
t58=t57+t12;
t12=t55*t25;
t25=t46*t12;
t57=t46*t25;
t25=t57+t58;
int_v_list310[8]=t25;
t57=t55*t29;
t29=t1*t57;
t58=t55*int_v_list003[0];
t61=t46*t58;
t63=t5*t61;
t61=t63+t29;
t29=t55*t32;
t63=int_v_oo2zeta12*t29;
t64=t63+t61;
t61=t55*t37;
t37=t46*t61;
t63=t5*t58;
t65=t63+t37;
t37=t46*t65;
t65=t37+t64;
int_v_list310[7]=t65;
t37=t55*t42;
t42=t6+t37;
t6=t1*t42;
t37=t55*t45;
t64=t9+t37;
t9=int_v_oo2zeta12*t64;
t37=t9+t6;
t6=t55*t50;
t9=t20+t6;
t6=t46*t9;
t20=t46*t6;
t6=t20+t37;
int_v_list310[6]=t6;
t20=t55*t12;
t12=t16+t20;
t16=t46*t12;
int_v_list310[5]=t16;
t20=t55*t61;
t37=t34+t20;
t20=t46*t37;
t34=t55*t58;
t50=t4+t34;
t4=t5*t50;
t34=t4+t20;
int_v_list310[4]=t34;
t20=t41+t63;
t41=t44+t20;
t20=t55*t9;
t9=t20+t41;
t20=t46*t9;
int_v_list310[3]=t20;
t41=t13*t47;
t44=t15*t48;
t48=t44+t41;
t41=t55*t12;
t12=t41+t48;
int_v_list310[2]=t12;
t41=t13*t57;
t44=t15*t29;
t29=t44+t41;
t41=t55*t37;
t37=t41+t29;
int_v_list310[1]=t37;
t29=t13*t42;
t13=t4+t29;
t4=t15*t64;
t15=t4+t13;
t4=t55*t9;
t9=t4+t15;
int_v_list310[0]=t9;
t4=t2*int_v_list002[0];
t13=t5*t4;
t4=t1*t17;
t15=t4+t13;
t17=t8*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t8=t10*int_v_list000[0];
t10=t8+t17;
t8=int_v_oo2zeta12*t10;
t10=t8+t15;
t15=t2*t11;
t17=t15+t10;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t17;
t10=t1*t32;
t15=t19*int_v_list001[0];
t19=t27*int_v_list000[0];
t27=t19+t15;
t15=int_v_oo2zeta12*t27;
t19=t15+t10;
t27=t2*t22;
t29=t27+t19;
int_v_list210[16]=t29;
t27=t1*t45;
t1=t33*int_v_list001[0];
t32=t40*int_v_list000[0];
t33=t32+t1;
t1=int_v_oo2zeta12*t33;
t32=t1+t27;
t33=t2*t36;
t2=t33+t32;
int_v_list210[15]=t2;
t33=t46*t11;
int_v_list210[14]=t33;
t40=t46*t22;
t41=t13+t40;
int_v_list210[13]=t41;
t40=t46*t36;
int_v_list210[12]=t40;
t44=t55*t11;
int_v_list210[11]=t44;
t11=t55*t22;
int_v_list210[10]=t11;
t22=t55*t36;
t36=t13+t22;
int_v_list210[9]=t36;
t13=t8+t4;
t4=t46*t3;
t3=t4+t13;
int_v_list210[8]=t3;
t4=t46*int_v_list002[0];
t8=t5*t4;
t4=t10+t8;
t8=t15+t4;
t4=t46*t35;
t10=t4+t8;
int_v_list210[7]=t10;
t4=t46*t21;
t8=t32+t4;
int_v_list210[6]=t8;
t4=t46*t47;
int_v_list210[5]=t4;
t15=t46*t57;
t21=t55*int_v_list002[0];
t22=t5*t21;
t5=t22+t15;
int_v_list210[4]=t5;
t15=t46*t42;
int_v_list210[3]=t15;
t21=t55*t47;
t32=t13+t21;
int_v_list210[2]=t32;
t13=t55*t57;
t21=t19+t13;
int_v_list210[1]=t21;
t13=t27+t22;
t19=t1+t13;
t1=t55*t42;
t13=t1+t19;
int_v_list210[0]=t13;
return 1;}
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i2312.cc������������������������������������������������������0000644�0013352�0000144�00000066123�07713556646�020137� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i2312(){
/* the cost is 1507 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
double t125;
double t126;
double t127;
double t128;
double t129;
double t130;
double t131;
double t132;
double t133;
double t134;
double t135;
double t136;
double t137;
double t138;
double t139;
double t140;
double t141;
double t142;
double t143;
double t144;
double t145;
double t146;
double t147;
double t148;
double t149;
double t150;
double t151;
double t152;
double t153;
double t154;
double t155;
double t156;
double t157;
double t158;
double t159;
double t160;
double t161;
double t162;
double t163;
double t164;
double t165;
double t166;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=int_v_p120-int_v_r10;
double*restrictxx int_v_list002=int_v_list00[2];
t4=t3*int_v_list002[0];
t5=t4+t2;
t2=0.5*int_v_ooze;
t4=t2*t5;
t6=int_v_W0-int_v_p340;
t7=t6*int_v_list003[0];
t8=int_v_p340-int_v_r30;
t9=t8*int_v_list002[0];
t10=t9+t7;
t7=int_v_zeta34*int_v_ooze;
t9=int_v_oo2zeta12*t7;
t7=(-1)*t9;
t9=t7*t10;
t11=t9+t4;
t12=t6*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t13=t8*int_v_list001[0];
t14=t13+t12;
t12=int_v_oo2zeta12*t14;
t13=t12+t11;
t11=t2*int_v_list003[0];
double*restrictxx int_v_list004=int_v_list00[4];
t15=t6*int_v_list004[0];
t16=t8*int_v_list003[0];
t17=t16+t15;
t15=t1*t17;
t16=t15+t11;
t15=t3*t10;
t18=t15+t16;
t15=t1*t18;
t16=t15+t13;
t13=t2*int_v_list002[0];
t15=t1*t10;
t19=t15+t13;
t15=t3*t14;
t20=t15+t19;
t15=t3*t20;
t19=t15+t16;
t15=int_v_ooze*2;
t16=0.5*t15;
t21=t16*t19;
t22=t16*t10;
t23=int_v_zeta12*int_v_ooze;
t24=int_v_oo2zeta34*t23;
t23=t24*(-1);
t24=t23*int_v_list003[0];
t25=int_v_oo2zeta34*int_v_list002[0];
t26=t25+t24;
t24=t6*t17;
t25=t24+t26;
t24=t8*t10;
t27=t24+t25;
t24=t1*t27;
t25=t24+t22;
t22=t23*int_v_list002[0];
t24=int_v_oo2zeta34*int_v_list001[0];
t28=t24+t22;
t22=t6*t10;
t24=t22+t28;
t22=t8*t14;
t29=t22+t24;
t22=t3*t29;
t24=t22+t25;
t22=int_v_zeta34*t15;
t15=int_v_oo2zeta12*t22;
t22=(-1)*t15;
t15=t22*t24;
t25=t15+t21;
t15=t16*t14;
t21=t1*t29;
t30=t21+t15;
t15=t23*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t21=int_v_oo2zeta34*int_v_list000[0];
t31=t21+t15;
t15=t6*t14;
t21=t15+t31;
t15=t6*int_v_list001[0];
t32=t8*int_v_list000[0];
t33=t32+t15;
t15=t8*t33;
t32=t15+t21;
t15=t3*t32;
t21=t15+t30;
t15=int_v_oo2zeta12*2;
t30=t15*t21;
t34=t30+t25;
t25=t16*t18;
t30=t7*t27;
t35=t30+t25;
t25=int_v_oo2zeta12*t29;
t36=t25+t35;
t35=t16*t17;
t37=t23*int_v_list004[0];
t23=int_v_oo2zeta34*int_v_list003[0];
t38=t23+t37;
double*restrictxx int_v_list005=int_v_list00[5];
t23=t6*int_v_list005[0];
t37=t8*int_v_list004[0];
t39=t37+t23;
t23=t6*t39;
t6=t23+t38;
t23=t8*t17;
t8=t23+t6;
t6=t1*t8;
t23=t6+t35;
t6=t3*t27;
t35=t6+t23;
t6=t1*t35;
t23=t6+t36;
t6=t3*t24;
t36=t6+t23;
t6=t1*t36;
t23=t6+t34;
t6=t16*t20;
t34=t7*t29;
t37=t34+t6;
t6=int_v_oo2zeta12*t32;
t40=t6+t37;
t37=t1*t24;
t41=t37+t40;
t37=t3*t21;
t40=t37+t41;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list22=int_v_list2[2];
double*restrictxx int_v_list220=int_v_list22[0];
int_v_list220[35]=t40;
t37=t3*t40;
t41=t37+t23;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list32=int_v_list3[2];
double*restrictxx int_v_list320=int_v_list32[0];
int_v_list320[59]=t41;
t23=int_v_W2-int_v_p342;
t37=t23*int_v_list003[0];
t42=int_v_p342-int_v_r32;
t43=t42*int_v_list002[0];
t44=t43+t37;
t37=t7*t44;
t43=t23*int_v_list002[0];
t45=t42*int_v_list001[0];
t46=t45+t43;
t43=int_v_oo2zeta12*t46;
t45=t43+t37;
t47=t23*int_v_list004[0];
t48=t42*int_v_list003[0];
t49=t48+t47;
t47=t1*t49;
t48=t3*t44;
t50=t48+t47;
t47=t1*t50;
t48=t47+t45;
t47=t1*t44;
t51=t3*t46;
t52=t51+t47;
t47=t3*t52;
t51=t47+t48;
t47=t2*t51;
t48=t23*t18;
t53=t42*t20;
t54=t53+t48;
t48=t22*t54;
t53=t48+t47;
t48=t23*t20;
t55=t2*int_v_list001[0];
t56=t1*t14;
t57=t56+t55;
t56=t3*t33;
t58=t56+t57;
t56=t42*t58;
t57=t56+t48;
t48=t15*t57;
t56=t48+t53;
t48=t2*t50;
t53=t23*t17;
t59=t42*t10;
t60=t59+t53;
t53=t7*t60;
t59=t53+t48;
t61=t23*t10;
t62=t42*t14;
t63=t62+t61;
t61=int_v_oo2zeta12*t63;
t62=t61+t59;
t59=t2*t49;
t64=t23*t39;
t65=t42*t17;
t66=t65+t64;
t64=t1*t66;
t65=t64+t59;
t64=t3*t60;
t67=t64+t65;
t64=t1*t67;
t65=t64+t62;
t62=t3*t54;
t64=t62+t65;
t62=t1*t64;
t65=t62+t56;
t56=t23*t19;
t62=t1*int_v_list002[0];
t68=t3*int_v_list001[0];
t69=t68+t62;
t62=t2*t69;
t68=t7*t14;
t70=t68+t62;
t71=int_v_oo2zeta12*t33;
t72=t71+t70;
t70=t1*t20;
t73=t70+t72;
t70=t3*t58;
t72=t70+t73;
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t72;
t70=t42*t72;
t73=t70+t56;
int_v_list220[34]=t73;
t56=t3*t73;
t70=t56+t65;
int_v_list320[58]=t70;
t56=int_v_W1-int_v_p341;
t65=t56*int_v_list003[0];
t74=int_v_p341-int_v_r31;
t75=t74*int_v_list002[0];
t76=t75+t65;
t65=t7*t76;
t75=t56*int_v_list002[0];
t77=t74*int_v_list001[0];
t78=t77+t75;
t75=int_v_oo2zeta12*t78;
t77=t75+t65;
t79=t56*int_v_list004[0];
t80=t74*int_v_list003[0];
t81=t80+t79;
t79=t1*t81;
t80=t3*t76;
t82=t80+t79;
t79=t1*t82;
t80=t79+t77;
t79=t1*t76;
t83=t3*t78;
t84=t83+t79;
t79=t3*t84;
t83=t79+t80;
t79=t2*t83;
t80=t56*t18;
t85=t74*t20;
t86=t85+t80;
t80=t22*t86;
t85=t80+t79;
t80=t56*t20;
t87=t74*t58;
t88=t87+t80;
t80=t15*t88;
t87=t80+t85;
t80=t2*t82;
t85=t56*t17;
t89=t74*t10;
t90=t89+t85;
t85=t7*t90;
t89=t85+t80;
t91=t56*t10;
t92=t74*t14;
t93=t92+t91;
t91=int_v_oo2zeta12*t93;
t92=t91+t89;
t89=t2*t81;
t94=t56*t39;
t95=t74*t17;
t96=t95+t94;
t94=t1*t96;
t95=t94+t89;
t89=t3*t90;
t94=t89+t95;
t89=t1*t94;
t95=t89+t92;
t89=t3*t86;
t92=t89+t95;
t89=t1*t92;
t95=t89+t87;
t87=t56*t19;
t89=t74*t72;
t97=t89+t87;
int_v_list220[33]=t97;
t87=t3*t97;
t89=t87+t95;
int_v_list320[57]=t89;
t87=t23*t49;
t95=t26+t87;
t87=t42*t44;
t98=t87+t95;
t87=t1*t98;
t95=t23*t44;
t99=t28+t95;
t95=t42*t46;
t100=t95+t99;
t95=t3*t100;
t99=t95+t87;
t87=t22*t99;
t95=t1*t100;
t101=t23*t46;
t102=t31+t101;
t101=t23*int_v_list001[0];
t103=t42*int_v_list000[0];
t104=t103+t101;
t101=t42*t104;
t103=t101+t102;
t101=t3*t103;
t102=t101+t95;
t95=t15*t102;
t101=t95+t87;
t87=t7*t98;
t95=int_v_oo2zeta12*t100;
t105=t95+t87;
t106=t23*int_v_list005[0];
t107=t42*int_v_list004[0];
t108=t107+t106;
t106=t23*t108;
t107=t38+t106;
t106=t42*t49;
t108=t106+t107;
t106=t1*t108;
t107=t3*t98;
t109=t107+t106;
t106=t1*t109;
t107=t106+t105;
t106=t3*t99;
t110=t106+t107;
t106=t1*t110;
t107=t106+t101;
t101=t7*t100;
t106=int_v_oo2zeta12*t103;
t111=t106+t101;
t112=t1*t99;
t113=t112+t111;
t112=t3*t102;
t114=t112+t113;
int_v_list220[32]=t114;
t112=t3*t114;
t113=t112+t107;
int_v_list320[56]=t113;
t107=t23*t81;
t112=t42*t76;
t115=t112+t107;
t107=t1*t115;
t112=t23*t76;
t116=t42*t78;
t117=t116+t112;
t112=t3*t117;
t116=t112+t107;
t107=t22*t116;
t112=t23*t84;
t118=t1*t78;
t119=t56*int_v_list001[0];
t120=t74*int_v_list000[0];
t121=t120+t119;
t119=t3*t121;
t120=t119+t118;
t118=t42*t120;
t119=t118+t112;
t112=t15*t119;
t118=t112+t107;
t107=t7*t115;
t112=int_v_oo2zeta12*t117;
t117=t112+t107;
t122=t56*int_v_list005[0];
t123=t74*int_v_list004[0];
t124=t123+t122;
t122=t23*t124;
t123=t42*t81;
t125=t123+t122;
t122=t1*t125;
t123=t3*t115;
t126=t123+t122;
t122=t1*t126;
t123=t122+t117;
t117=t3*t116;
t122=t117+t123;
t117=t1*t122;
t123=t117+t118;
t117=t23*t83;
t118=t7*t78;
t127=int_v_oo2zeta12*t121;
t128=t127+t118;
t129=t1*t84;
t130=t129+t128;
t129=t3*t120;
t131=t129+t130;
int_v_list210[15]=t131;
t129=t42*t131;
t130=t129+t117;
int_v_list220[31]=t130;
t117=t3*t130;
t129=t117+t123;
int_v_list320[55]=t129;
t117=t56*t81;
t123=t26+t117;
t26=t74*t76;
t117=t26+t123;
t26=t1*t117;
t123=t56*t76;
t132=t28+t123;
t28=t74*t78;
t123=t28+t132;
t28=t3*t123;
t132=t28+t26;
t26=t22*t132;
t28=t1*t123;
t133=t56*t78;
t134=t31+t133;
t31=t74*t121;
t133=t31+t134;
t31=t3*t133;
t134=t31+t28;
t28=t15*t134;
t31=t28+t26;
t26=t7*t117;
t28=int_v_oo2zeta12*t123;
t135=t28+t26;
t136=t56*t124;
t137=t38+t136;
t38=t74*t81;
t136=t38+t137;
t38=t1*t136;
t137=t3*t117;
t138=t137+t38;
t38=t1*t138;
t137=t38+t135;
t38=t3*t132;
t139=t38+t137;
t38=t1*t139;
t137=t38+t31;
t31=t7*t123;
t38=int_v_oo2zeta12*t133;
t140=t38+t31;
t141=t1*t132;
t142=t141+t140;
t141=t3*t134;
t143=t141+t142;
int_v_list220[30]=t143;
t141=t3*t143;
t142=t141+t137;
int_v_list320[54]=t142;
t137=int_v_W2-int_v_p122;
t141=t137*t36;
t144=int_v_p122-int_v_r12;
t145=t144*t40;
t146=t145+t141;
int_v_list320[53]=t146;
t141=t2*t19;
t145=t137*t64;
t147=t145+t141;
t145=t144*t73;
t148=t145+t147;
int_v_list320[52]=t148;
t145=t137*t92;
t147=t144*t97;
t149=t147+t145;
int_v_list320[51]=t149;
t145=t16*t51;
t147=t137*t110;
t150=t147+t145;
t145=t144*t114;
t147=t145+t150;
int_v_list320[50]=t147;
t145=t137*t122;
t150=t79+t145;
t79=t144*t130;
t145=t79+t150;
int_v_list320[49]=t145;
t79=t137*t139;
t150=t144*t143;
t151=t150+t79;
int_v_list320[48]=t151;
t79=int_v_W1-int_v_p121;
t150=t36*t79;
t36=int_v_p121-int_v_r11;
t152=t36*t40;
t40=t152+t150;
int_v_list320[47]=t40;
t150=t79*t64;
t64=t36*t73;
t73=t64+t150;
int_v_list320[46]=t73;
t64=t79*t92;
t92=t141+t64;
t64=t36*t97;
t97=t64+t92;
int_v_list320[45]=t97;
t64=t79*t110;
t92=t36*t114;
t110=t92+t64;
int_v_list320[44]=t110;
t64=t79*t122;
t92=t47+t64;
t47=t36*t130;
t64=t47+t92;
int_v_list320[43]=t64;
t47=t16*t83;
t92=t79*t139;
t114=t92+t47;
t47=t36*t143;
t92=t47+t114;
int_v_list320[42]=t92;
t47=t7*t24;
t114=int_v_oo2zeta12*t21;
t122=t114+t47;
t47=t137*t35;
t114=t144*t24;
t130=t114+t47;
t47=t137*t130;
t114=t47+t122;
t47=t137*t24;
t130=t144*t21;
t139=t130+t47;
int_v_list220[29]=t139;
t47=t144*t139;
t130=t47+t114;
int_v_list320[41]=t130;
t47=t137*t18;
t114=t144*t20;
t139=t114+t47;
t47=t2*t139;
t114=t7*t54;
t141=t114+t47;
t47=int_v_oo2zeta12*t57;
t143=t47+t141;
t141=t2*t18;
t150=t137*t67;
t152=t150+t141;
t150=t144*t54;
t153=t150+t152;
t150=t137*t153;
t152=t150+t143;
t143=t2*t20;
t150=t137*t54;
t153=t150+t143;
t150=t144*t57;
t154=t150+t153;
int_v_list220[28]=t154;
t150=t144*t154;
t153=t150+t152;
int_v_list320[40]=t153;
t150=t7*t86;
t152=int_v_oo2zeta12*t88;
t154=t152+t150;
t155=t137*t94;
t156=t144*t86;
t157=t156+t155;
t155=t137*t157;
t156=t155+t154;
t154=t137*t86;
t155=t144*t88;
t157=t155+t154;
int_v_list220[27]=t157;
t154=t144*t157;
t155=t154+t156;
int_v_list320[39]=t155;
t154=t137*t50;
t156=t4+t154;
t154=t144*t52;
t157=t154+t156;
t154=t16*t157;
t156=t7*t99;
t158=t156+t154;
t154=int_v_oo2zeta12*t102;
t159=t154+t158;
t158=t16*t50;
t160=t137*t109;
t161=t160+t158;
t158=t144*t99;
t160=t158+t161;
t158=t137*t160;
t160=t158+t159;
t158=t16*t52;
t159=t137*t99;
t161=t159+t158;
t158=t144*t102;
t159=t158+t161;
int_v_list220[26]=t159;
t158=t144*t159;
t159=t158+t160;
int_v_list320[38]=t159;
t158=t137*t82;
t160=t144*t84;
t161=t160+t158;
t158=t2*t161;
t160=t7*t116;
t162=t160+t158;
t158=int_v_oo2zeta12*t119;
t163=t158+t162;
t162=t137*t126;
t164=t80+t162;
t80=t144*t116;
t162=t80+t164;
t80=t137*t162;
t162=t80+t163;
t80=t137*t116;
t163=t2*t84;
t164=t163+t80;
t80=t144*t119;
t119=t80+t164;
int_v_list220[25]=t119;
t80=t144*t119;
t119=t80+t162;
int_v_list320[37]=t119;
t80=t7*t132;
t162=int_v_oo2zeta12*t134;
t163=t162+t80;
t164=t137*t138;
t165=t144*t132;
t166=t165+t164;
t164=t137*t166;
t165=t164+t163;
t163=t137*t132;
t164=t144*t134;
t166=t164+t163;
int_v_list220[24]=t166;
t163=t144*t166;
t164=t163+t165;
int_v_list320[36]=t164;
t163=t79*t35;
t35=t36*t24;
t165=t35+t163;
t35=t137*t165;
t163=t79*t24;
t24=t36*t21;
t21=t24+t163;
int_v_list220[23]=t21;
t24=t144*t21;
t163=t24+t35;
int_v_list320[35]=t163;
t24=t79*t18;
t18=t36*t20;
t35=t18+t24;
t18=t2*t35;
t24=t79*t67;
t67=t36*t54;
t166=t67+t24;
t24=t137*t166;
t67=t24+t18;
t24=t79*t54;
t54=t36*t57;
t57=t54+t24;
int_v_list220[22]=t57;
t24=t144*t57;
t54=t24+t67;
int_v_list320[34]=t54;
t24=t79*t94;
t67=t141+t24;
t24=t36*t86;
t94=t24+t67;
t24=t137*t94;
t67=t79*t86;
t86=t143+t67;
t67=t36*t88;
t88=t67+t86;
int_v_list220[21]=t88;
t67=t144*t88;
t86=t67+t24;
int_v_list320[33]=t86;
t24=t79*t50;
t50=t36*t52;
t67=t50+t24;
t24=t16*t67;
t50=t79*t109;
t109=t36*t99;
t141=t109+t50;
t50=t137*t141;
t109=t50+t24;
t24=t79*t99;
t50=t36*t102;
t99=t50+t24;
int_v_list220[20]=t99;
t24=t144*t99;
t50=t24+t109;
int_v_list320[32]=t50;
t24=t79*t82;
t102=t4+t24;
t4=t36*t84;
t24=t4+t102;
t4=t2*t24;
t102=t79*t126;
t109=t48+t102;
t48=t36*t116;
t102=t48+t109;
t48=t137*t102;
t109=t48+t4;
t4=t23*t24;
t48=t79*t84;
t116=t62+t48;
t48=t36*t120;
t126=t48+t116;
int_v_list210[9]=t126;
t48=t42*t126;
t116=t48+t4;
int_v_list220[19]=t116;
t4=t144*t116;
t48=t4+t109;
int_v_list320[31]=t48;
t4=t16*t82;
t82=t79*t138;
t109=t82+t4;
t4=t36*t132;
t82=t4+t109;
t4=t137*t82;
t109=t16*t84;
t138=t79*t132;
t132=t138+t109;
t109=t36*t134;
t134=t109+t132;
int_v_list220[18]=t134;
t109=t144*t134;
t132=t109+t4;
int_v_list320[30]=t132;
t4=t79*t165;
t109=t122+t4;
t4=t36*t21;
t21=t4+t109;
int_v_list320[29]=t21;
t4=t47+t114;
t47=t79*t166;
t109=t47+t4;
t4=t36*t57;
t47=t4+t109;
int_v_list320[28]=t47;
t4=t150+t18;
t18=t152+t4;
t4=t79*t94;
t57=t4+t18;
t4=t36*t88;
t18=t4+t57;
int_v_list320[27]=t18;
t4=t154+t156;
t57=t79*t141;
t88=t57+t4;
t4=t36*t99;
t57=t4+t88;
int_v_list320[26]=t57;
t4=t2*t67;
t88=t160+t4;
t4=t158+t88;
t88=t79*t102;
t94=t88+t4;
t4=t36*t116;
t88=t4+t94;
int_v_list320[25]=t88;
t4=t16*t24;
t94=t80+t4;
t4=t162+t94;
t80=t79*t82;
t82=t80+t4;
t4=t36*t134;
t80=t4+t82;
int_v_list320[24]=t80;
t4=t137*t27;
t82=t144*t29;
t94=t82+t4;
t4=t22*t94;
t82=t137*t29;
t99=t144*t32;
t102=t99+t82;
t82=t15*t102;
t99=t82+t4;
t4=t25+t30;
t25=t137*t8;
t30=t144*t27;
t82=t30+t25;
t25=t137*t82;
t30=t25+t4;
t25=t144*t94;
t82=t25+t30;
t25=t137*t82;
t30=t25+t99;
t25=t6+t34;
t6=t137*t94;
t34=t6+t25;
t6=t144*t102;
t82=t6+t34;
int_v_list220[17]=t82;
t6=t144*t82;
t34=t6+t30;
int_v_list320[23]=t34;
t6=t12+t9;
t9=t137*t17;
t12=t144*t10;
t30=t12+t9;
t9=t137*t30;
t12=t9+t6;
t9=t137*t10;
t82=t144*t14;
t94=t82+t9;
t9=t144*t94;
t82=t9+t12;
t9=3*int_v_ooze;
t12=t9*0.5;
t9=t12*t82;
t99=t22*t30;
t102=t15*t94;
t109=t102+t99;
t99=t7*t17;
t102=int_v_oo2zeta12*t10;
t114=t102+t99;
t99=t137*t39;
t39=t144*t17;
t102=t39+t99;
t39=t137*t102;
t99=t39+t114;
t39=t144*t30;
t30=t39+t99;
t39=t137*t30;
t30=t39+t109;
t39=t144*t82;
t99=t39+t30;
t30=t23*t99;
t39=t30+t9;
t9=t22*t94;
t30=t137*t14;
t102=t144*t33;
t109=t102+t30;
t30=t15*t109;
t102=t30+t9;
t9=t137*t82;
t30=t9+t102;
t9=t71+t68;
t68=t137*t94;
t71=t68+t9;
t68=t144*t109;
t102=t68+t71;
int_v_list210[8]=t102;
t68=t144*t102;
t71=t68+t30;
double**restrictxx int_v_list31=int_v_list3[1];
double*restrictxx int_v_list310=int_v_list31[0];
int_v_list310[11]=t71;
t30=t42*t71;
t68=t30+t39;
int_v_list320[22]=t68;
t30=t56*t99;
t39=t74*t71;
t71=t39+t30;
int_v_list320[21]=t71;
t30=t137*int_v_list003[0];
t39=t144*int_v_list002[0];
t99=t39+t30;
t30=t2*t99;
t39=t37+t30;
t30=t43+t39;
t37=t137*t49;
t39=t11+t37;
t37=t144*t44;
t43=t37+t39;
t37=t137*t43;
t39=t37+t30;
t30=t137*t44;
t37=t13+t30;
t30=t144*t46;
t109=t30+t37;
t30=t144*t109;
t37=t30+t39;
t30=t16*t37;
t39=t16*t44;
t114=t137*t98;
t116=t114+t39;
t39=t144*t100;
t114=t39+t116;
t39=t22*t114;
t116=t39+t30;
t30=t16*t46;
t39=t137*t100;
t122=t39+t30;
t30=t144*t103;
t39=t30+t122;
t30=t15*t39;
t122=t30+t116;
t30=t16*t43;
t43=t87+t30;
t30=t95+t43;
t43=t16*t49;
t87=t137*t108;
t95=t87+t43;
t43=t144*t98;
t87=t43+t95;
t43=t137*t87;
t87=t43+t30;
t30=t144*t114;
t43=t30+t87;
t30=t137*t43;
t43=t30+t122;
t30=t16*t109;
t87=t101+t30;
t30=t106+t87;
t87=t137*t114;
t95=t87+t30;
t30=t144*t39;
t39=t30+t95;
int_v_list220[14]=t39;
t30=t144*t39;
t39=t30+t43;
int_v_list320[20]=t39;
t30=t137*t81;
t43=t144*t76;
t87=t43+t30;
t30=t137*t87;
t43=t77+t30;
t30=t137*t76;
t77=t144*t78;
t95=t77+t30;
t30=t144*t95;
t77=t30+t43;
t30=t12*t77;
t12=t22*t87;
t43=t15*t95;
t101=t43+t12;
t12=t137*t124;
t43=t144*t81;
t106=t43+t12;
t12=t137*t106;
t43=t7*t81;
t106=int_v_oo2zeta12*t76;
t114=t106+t43;
t43=t114+t12;
t12=t144*t87;
t87=t12+t43;
t12=t137*t87;
t43=t12+t101;
t12=t144*t77;
t87=t12+t43;
t12=t23*t87;
t43=t12+t30;
t12=t22*t95;
t30=t137*t78;
t87=t144*t121;
t101=t87+t30;
t30=t15*t101;
t87=t30+t12;
t12=t137*t77;
t30=t12+t87;
t12=t137*t95;
t87=t128+t12;
t12=t144*t101;
t101=t12+t87;
int_v_list210[6]=t101;
t12=t144*t101;
t87=t12+t30;
int_v_list310[9]=t87;
t12=t42*t87;
t30=t12+t43;
int_v_list320[19]=t30;
t12=t137*t117;
t43=t144*t123;
t87=t43+t12;
t12=t22*t87;
t43=t137*t123;
t106=t144*t133;
t114=t106+t43;
t43=t15*t114;
t106=t43+t12;
t12=t137*t136;
t43=t144*t117;
t116=t43+t12;
t12=t137*t116;
t43=t135+t12;
t12=t144*t87;
t116=t12+t43;
t12=t137*t116;
t43=t12+t106;
t12=t137*t87;
t87=t140+t12;
t12=t144*t114;
t106=t12+t87;
int_v_list220[12]=t106;
t12=t144*t106;
t87=t12+t43;
int_v_list320[18]=t87;
t12=t79*t27;
t43=t36*t29;
t106=t43+t12;
t12=t7*t106;
t43=t79*t29;
t29=t36*t32;
t32=t29+t43;
t29=int_v_oo2zeta12*t32;
t43=t29+t12;
t12=t79*t8;
t8=t36*t27;
t27=t8+t12;
t8=t137*t27;
t12=t144*t106;
t29=t12+t8;
t8=t137*t29;
t12=t8+t43;
t8=t137*t106;
t29=t144*t32;
t43=t29+t8;
int_v_list220[11]=t43;
t8=t144*t43;
t29=t8+t12;
int_v_list320[17]=t29;
t8=t79*t60;
t12=t36*t63;
t43=t12+t8;
t8=t7*t43;
t12=t79*t17;
t63=t36*t10;
t114=t63+t12;
t12=t137*t114;
t63=t79*t10;
t116=t36*t14;
t122=t116+t63;
t63=t144*t122;
t116=t63+t12;
t12=t2*t116;
t63=t12+t8;
t8=t23*t122;
t12=t79*t14;
t124=t36*t33;
t33=t124+t12;
t12=t42*t33;
t124=t12+t8;
t8=int_v_oo2zeta12*t124;
t12=t8+t63;
t8=t79*t66;
t63=t36*t60;
t60=t63+t8;
t8=t137*t60;
t63=t2*t114;
t66=t63+t8;
t8=t144*t43;
t128=t8+t66;
t8=t137*t128;
t66=t8+t12;
t8=t137*t43;
t12=t2*t122;
t128=t12+t8;
t8=t144*t124;
t12=t8+t128;
int_v_list220[10]=t12;
t8=t144*t12;
t12=t8+t66;
int_v_list320[16]=t12;
t8=t79*t90;
t66=t2*t10;
t10=t66+t8;
t8=t36*t93;
t66=t8+t10;
t8=t7*t66;
t10=t56*t122;
t93=t2*t14;
t14=t93+t10;
t10=t74*t33;
t93=t10+t14;
t10=int_v_oo2zeta12*t93;
t14=t10+t8;
t8=t79*t96;
t10=t2*t17;
t17=t10+t8;
t8=t36*t90;
t10=t8+t17;
t8=t137*t10;
t17=t144*t66;
t90=t17+t8;
t8=t137*t90;
t17=t8+t14;
t8=t137*t66;
t14=t144*t93;
t90=t14+t8;
int_v_list220[9]=t90;
t8=t144*t90;
t14=t8+t17;
int_v_list320[15]=t14;
t8=t79*t49;
t17=t36*t44;
t49=t17+t8;
t8=t137*t49;
t17=t79*int_v_list003[0];
t90=t36*int_v_list002[0];
t96=t90+t17;
t17=t2*t96;
t90=t17+t8;
t8=t79*t44;
t44=t36*t46;
t128=t44+t8;
t8=t144*t128;
t44=t8+t90;
t8=t16*t44;
t90=t79*t98;
t134=t36*t100;
t135=t134+t90;
t90=t7*t135;
t134=t90+t8;
t8=t79*t100;
t90=t36*t103;
t100=t90+t8;
t8=int_v_oo2zeta12*t100;
t90=t8+t134;
t8=t16*t49;
t103=t79*t108;
t108=t36*t98;
t98=t108+t103;
t103=t137*t98;
t108=t103+t8;
t8=t144*t135;
t103=t8+t108;
t8=t137*t103;
t103=t8+t90;
t8=t16*t128;
t90=t137*t135;
t108=t90+t8;
t8=t144*t100;
t90=t8+t108;
int_v_list220[8]=t90;
t8=t144*t90;
t90=t8+t103;
int_v_list320[14]=t90;
t8=t79*t81;
t103=t11+t8;
t8=t36*t76;
t11=t8+t103;
t8=t137*t11;
t103=t79*t76;
t108=t13+t103;
t13=t36*t78;
t103=t13+t108;
t13=t144*t103;
t108=t13+t8;
t8=t2*t108;
t13=t23*t11;
t134=t42*t103;
t138=t134+t13;
t13=t7*t138;
t134=t13+t8;
t8=t23*t103;
t13=t79*t78;
t140=t55+t13;
t13=t36*t121;
t121=t13+t140;
t13=t42*t121;
t140=t13+t8;
t8=int_v_oo2zeta12*t140;
t13=t8+t134;
t8=t2*t11;
t134=t79*t125;
t125=t59+t134;
t59=t36*t115;
t115=t59+t125;
t59=t137*t115;
t125=t59+t8;
t8=t144*t138;
t59=t8+t125;
t8=t137*t59;
t59=t8+t13;
t8=t2*t103;
t13=t137*t138;
t125=t13+t8;
t8=t144*t140;
t13=t8+t125;
int_v_list220[7]=t13;
t8=t144*t13;
t13=t8+t59;
int_v_list320[13]=t13;
t8=t16*t76;
t59=t79*t117;
t76=t59+t8;
t8=t36*t123;
t59=t8+t76;
t8=t7*t59;
t76=t16*t78;
t78=t79*t123;
t123=t78+t76;
t76=t36*t133;
t78=t76+t123;
t76=int_v_oo2zeta12*t78;
t123=t76+t8;
t8=t16*t81;
t76=t79*t136;
t81=t76+t8;
t8=t36*t117;
t76=t8+t81;
t8=t137*t76;
t81=t144*t59;
t117=t81+t8;
t8=t137*t117;
t81=t8+t123;
t8=t137*t59;
t117=t144*t78;
t123=t117+t8;
int_v_list220[6]=t123;
t8=t144*t123;
t117=t8+t81;
int_v_list320[12]=t117;
t8=t79*t27;
t27=t4+t8;
t4=t36*t106;
t8=t4+t27;
t4=t137*t8;
t27=t79*t106;
t81=t25+t27;
t25=t36*t32;
t27=t25+t81;
int_v_list220[5]=t27;
t25=t144*t27;
t81=t25+t4;
int_v_list320[11]=t81;
t4=t61+t53;
t25=t79*t60;
t53=t25+t4;
t4=t36*t43;
t25=t4+t53;
t4=t137*t25;
t53=t79*t114;
t60=t6+t53;
t6=t36*t122;
t53=t6+t60;
t6=t2*t53;
t60=t6+t4;
t4=t23*t53;
t61=t79*t122;
t114=t9+t61;
t9=t36*t33;
t61=t9+t114;
int_v_list210[2]=t61;
t9=t42*t61;
t114=t9+t4;
int_v_list220[4]=t114;
t4=t144*t114;
t9=t4+t60;
int_v_list320[10]=t9;
t4=t85+t63;
t60=t91+t4;
t4=t79*t10;
t10=t4+t60;
t4=t36*t66;
t60=t4+t10;
t4=t137*t60;
t10=t16*t122;
t63=t56*t53;
t85=t63+t10;
t10=t74*t61;
t63=t10+t85;
int_v_list220[3]=t63;
t10=t144*t63;
t85=t10+t4;
int_v_list320[9]=t85;
t4=t79*t49;
t10=t45+t4;
t4=t36*t128;
t45=t4+t10;
t4=t16*t45;
t10=t79*t98;
t91=t105+t10;
t10=t36*t135;
t98=t10+t91;
t10=t137*t98;
t91=t10+t4;
t4=t79*t135;
t10=t111+t4;
t4=t36*t100;
t105=t4+t10;
int_v_list220[2]=t105;
t4=t144*t105;
t10=t4+t91;
int_v_list320[8]=t10;
t4=t65+t17;
t17=t75+t4;
t4=t79*t11;
t65=t4+t17;
t4=t36*t103;
t17=t4+t65;
t4=t2*t17;
t65=t2*t49;
t49=t107+t65;
t65=t112+t49;
t49=t79*t115;
t75=t49+t65;
t49=t36*t138;
t65=t49+t75;
t49=t137*t65;
t75=t49+t4;
t4=t23*t17;
t49=t36*int_v_list001[0];
t91=t79*int_v_list002[0];
t107=t91+t49;
t49=t2*t107;
t91=t118+t49;
t111=t127+t91;
t91=t79*t103;
t112=t91+t111;
t91=t36*t121;
t111=t91+t112;
int_v_list210[0]=t111;
t91=t42*t111;
t112=t91+t4;
int_v_list220[1]=t112;
t4=t144*t112;
t91=t4+t75;
int_v_list320[7]=t91;
t4=t16*t11;
t11=t26+t4;
t4=t28+t11;
t11=t79*t76;
t26=t11+t4;
t4=t36*t59;
t11=t4+t26;
t4=t137*t11;
t26=t16*t103;
t28=t31+t26;
t26=t38+t28;
t28=t79*t59;
t31=t28+t26;
t26=t36*t78;
t28=t26+t31;
int_v_list220[0]=t28;
t26=t144*t28;
t31=t26+t4;
int_v_list320[6]=t31;
t4=t22*t106;
t26=t15*t32;
t32=t26+t4;
t4=t79*t8;
t8=t4+t32;
t4=t36*t27;
t26=t4+t8;
int_v_list320[5]=t26;
t4=t22*t43;
t8=t15*t124;
t27=t8+t4;
t4=t79*t25;
t8=t4+t27;
t4=t36*t114;
t25=t4+t8;
int_v_list320[4]=t25;
t4=t22*t66;
t8=t6+t4;
t4=t15*t93;
t6=t4+t8;
t4=t79*t60;
t8=t4+t6;
t4=t36*t63;
t6=t4+t8;
int_v_list320[3]=t6;
t4=t22*t135;
t8=t15*t100;
t27=t8+t4;
t4=t79*t98;
t8=t4+t27;
t4=t36*t105;
t27=t4+t8;
int_v_list320[2]=t27;
t4=t22*t138;
t8=t2*t45;
t32=t8+t4;
t4=t15*t140;
t8=t4+t32;
t4=t79*t65;
t32=t4+t8;
t4=t36*t112;
t8=t4+t32;
int_v_list320[1]=t8;
t4=t16*t17;
t32=t22*t59;
t38=t32+t4;
t4=t15*t78;
t32=t4+t38;
t4=t79*t11;
t11=t4+t32;
t4=t36*t28;
t28=t4+t11;
int_v_list320[0]=t28;
t4=t7*int_v_list002[0];
t11=int_v_oo2zeta12*int_v_list001[0];
t32=t11+t4;
t4=t1*t5;
t11=t4+t32;
t4=t3*t69;
t38=t4+t11;
t4=t2*t38;
t11=t22*t20;
t38=t11+t4;
t11=t15*t58;
t43=t11+t38;
t11=t1*t19;
t38=t11+t43;
t11=t3*t72;
t43=t11+t38;
int_v_list310[29]=t43;
t11=t22*t52;
t38=t1*t46;
t59=t3*t104;
t60=t59+t38;
t38=t15*t60;
t59=t38+t11;
t11=t1*t51;
t38=t11+t59;
t11=t7*t46;
t59=int_v_oo2zeta12*t104;
t63=t59+t11;
t65=t1*t52;
t66=t65+t63;
t65=t3*t60;
t75=t65+t66;
int_v_list210[16]=t75;
t65=t3*t75;
t66=t65+t38;
int_v_list310[28]=t66;
t38=t22*t84;
t65=t15*t120;
t76=t65+t38;
t38=t1*t83;
t1=t38+t76;
t38=t3*t131;
t3=t38+t1;
int_v_list310[27]=t3;
t1=t137*t19;
t38=t144*t72;
t65=t38+t1;
int_v_list310[26]=t65;
t1=t137*t51;
t38=t4+t1;
t1=t144*t75;
t76=t1+t38;
int_v_list310[25]=t76;
t1=t137*t83;
t38=t144*t131;
t78=t38+t1;
int_v_list310[24]=t78;
t1=t79*t19;
t19=t36*t72;
t38=t19+t1;
int_v_list310[23]=t38;
t1=t79*t51;
t19=t36*t75;
t51=t19+t1;
int_v_list310[22]=t51;
t1=t79*t83;
t19=t4+t1;
t1=t36*t131;
t4=t1+t19;
int_v_list310[21]=t4;
t1=t7*t20;
t19=int_v_oo2zeta12*t58;
t72=t19+t1;
t1=t137*t139;
t19=t1+t72;
t1=t137*t20;
t75=t144*t58;
t83=t75+t1;
int_v_list210[14]=t83;
t1=t144*t83;
t75=t1+t19;
int_v_list310[20]=t75;
t1=t137*t5;
t19=t144*t69;
t83=t19+t1;
t1=t2*t83;
t19=t7*t52;
t83=t19+t1;
t1=int_v_oo2zeta12*t60;
t93=t1+t83;
t83=t137*t157;
t98=t83+t93;
t83=t137*t52;
t93=t62+t83;
t62=t144*t60;
t83=t62+t93;
int_v_list210[13]=t83;
t62=t144*t83;
t83=t62+t98;
int_v_list310[19]=t83;
t62=t7*t84;
t93=int_v_oo2zeta12*t120;
t98=t93+t62;
t100=t137*t161;
t105=t100+t98;
t98=t137*t84;
t84=t144*t120;
t100=t84+t98;
int_v_list210[12]=t100;
t84=t144*t100;
t98=t84+t105;
int_v_list310[18]=t98;
t84=t137*t35;
t100=t79*t20;
t20=t36*t58;
t58=t20+t100;
int_v_list210[11]=t58;
t20=t144*t58;
t100=t20+t84;
int_v_list310[17]=t100;
t20=t79*t5;
t5=t36*t69;
t69=t5+t20;
t5=t2*t69;
t20=t137*t67;
t69=t20+t5;
t20=t79*t52;
t52=t36*t60;
t60=t52+t20;
int_v_list210[10]=t60;
t20=t144*t60;
t52=t20+t69;
int_v_list310[16]=t52;
t20=t137*t24;
t69=t144*t126;
t84=t69+t20;
int_v_list310[15]=t84;
t20=t79*t35;
t35=t72+t20;
t20=t36*t58;
t58=t20+t35;
int_v_list310[14]=t58;
t20=t1+t19;
t1=t79*t67;
t19=t1+t20;
t1=t36*t60;
t20=t1+t19;
int_v_list310[13]=t20;
t1=t62+t5;
t5=t93+t1;
t1=t79*t24;
t19=t1+t5;
t1=t36*t126;
t5=t1+t19;
int_v_list310[12]=t5;
t1=t22*t109;
t19=t137*t99;
t24=t32+t19;
t19=t137*int_v_list002[0];
t35=t144*int_v_list001[0];
t60=t35+t19;
t19=t144*t60;
t35=t19+t24;
t19=t2*t35;
t24=t19+t1;
t1=t137*t46;
t19=t55+t1;
t1=t144*t104;
t35=t1+t19;
t1=t15*t35;
t19=t1+t24;
t1=t137*t37;
t24=t1+t19;
t1=t2*t60;
t19=t11+t1;
t1=t59+t19;
t11=t137*t109;
t19=t11+t1;
t1=t144*t35;
t11=t1+t19;
int_v_list210[7]=t11;
t1=t144*t11;
t11=t1+t24;
int_v_list310[10]=t11;
t1=t7*t122;
t19=int_v_oo2zeta12*t33;
t24=t19+t1;
t1=t137*t116;
t19=t1+t24;
t1=t137*t122;
t24=t144*t33;
t35=t24+t1;
int_v_list210[5]=t35;
t1=t144*t35;
t24=t1+t19;
int_v_list310[8]=t24;
t1=t7*t128;
t19=t137*t96;
t35=t144*t107;
t37=t35+t19;
t19=t2*t37;
t35=t19+t1;
t1=t79*t46;
t19=t36*t104;
t37=t19+t1;
t1=int_v_oo2zeta12*t37;
t19=t1+t35;
t1=t137*t44;
t35=t1+t19;
t1=t137*t128;
t19=t49+t1;
t1=t144*t37;
t44=t1+t19;
int_v_list210[4]=t44;
t1=t144*t44;
t19=t1+t35;
int_v_list310[7]=t19;
t1=t7*t103;
t7=int_v_oo2zeta12*t121;
t35=t7+t1;
t1=t137*t108;
t7=t1+t35;
t1=t137*t103;
t35=t144*t121;
t44=t35+t1;
int_v_list210[3]=t44;
t1=t144*t44;
t35=t1+t7;
int_v_list310[6]=t35;
t1=t137*t53;
t7=t144*t61;
t44=t7+t1;
int_v_list310[5]=t44;
t1=t137*t45;
t7=t79*t96;
t46=t32+t7;
t7=t36*t107;
t32=t7+t46;
t7=t2*t32;
t2=t7+t1;
t1=t79*t128;
t32=t63+t1;
t1=t36*t37;
t46=t1+t32;
int_v_list210[1]=t46;
t1=t144*t46;
t32=t1+t2;
int_v_list310[4]=t32;
t1=t137*t17;
t2=t144*t111;
t49=t2+t1;
int_v_list310[3]=t49;
t1=t22*t122;
t2=t15*t33;
t33=t2+t1;
t1=t79*t53;
t2=t1+t33;
t1=t36*t61;
t33=t1+t2;
int_v_list310[2]=t33;
t1=t22*t128;
t2=t15*t37;
t37=t2+t1;
t1=t79*t45;
t2=t1+t37;
t1=t36*t46;
t37=t1+t2;
int_v_list310[1]=t37;
t1=t22*t103;
t2=t7+t1;
t1=t15*t121;
t7=t1+t2;
t1=t79*t17;
t2=t1+t7;
t1=t36*t111;
t7=t1+t2;
int_v_list310[0]=t7;
t1=t16*t94;
t2=t23*t82;
t15=t2+t1;
t1=t42*t102;
t2=t1+t15;
int_v_list220[16]=t2;
t1=t56*t82;
t15=t74*t102;
t17=t15+t1;
int_v_list220[15]=t17;
t1=t16*t95;
t15=t23*t77;
t16=t15+t1;
t1=t42*t101;
t15=t1+t16;
int_v_list220[13]=t15;
return 1;}
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i2312AB.cc����������������������������������������������������0000644�0013352�0000144�00000051141�07713556646�020334� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i2312eAB(){
/* the cost is 994 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
double t125;
double t126;
double t127;
double t128;
double t129;
double t130;
double t131;
double t132;
double t133;
double t134;
double t135;
double t136;
double t137;
double t138;
double t139;
double t140;
double t141;
double t142;
double t143;
double t144;
double t145;
double t146;
double t147;
double t148;
double t149;
double t150;
double t151;
double t152;
double t153;
double t154;
double t155;
double t156;
double t157;
double t158;
double t159;
double t160;
double t161;
double t162;
double t163;
double t164;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=0.5*int_v_ooze;
t4=t3*t2;
t5=int_v_W0-int_v_p340;
t6=t5*int_v_list003[0];
t7=int_v_p340-int_v_r30;
double*restrictxx int_v_list002=int_v_list00[2];
t8=t7*int_v_list002[0];
t9=t8+t6;
t6=int_v_zeta34*int_v_ooze;
t8=int_v_oo2zeta12*t6;
t6=(-1)*t8;
t8=t6*t9;
t10=t8+t4;
t11=t5*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t12=t7*int_v_list001[0];
t13=t12+t11;
t11=int_v_oo2zeta12*t13;
t12=t11+t10;
t10=t3*int_v_list003[0];
double*restrictxx int_v_list004=int_v_list00[4];
t14=t5*int_v_list004[0];
t15=t7*int_v_list003[0];
t16=t15+t14;
t14=t1*t16;
t15=t14+t10;
t14=t1*t15;
t17=t14+t12;
t12=int_v_ooze*2;
t14=0.5*t12;
t18=t14*t17;
t19=t14*t9;
t20=int_v_zeta12*int_v_ooze;
t21=int_v_oo2zeta34*t20;
t20=t21*(-1);
t21=t20*int_v_list003[0];
t22=int_v_oo2zeta34*int_v_list002[0];
t23=t22+t21;
t21=t5*t16;
t22=t21+t23;
t21=t7*t9;
t24=t21+t22;
t21=t1*t24;
t22=t21+t19;
t19=int_v_zeta34*t12;
t12=int_v_oo2zeta12*t19;
t19=(-1)*t12;
t12=t19*t22;
t21=t12+t18;
t12=t14*t13;
t18=t20*int_v_list002[0];
t25=int_v_oo2zeta34*int_v_list001[0];
t26=t25+t18;
t18=t5*t9;
t25=t18+t26;
t18=t7*t13;
t27=t18+t25;
t18=t1*t27;
t25=t18+t12;
t12=int_v_oo2zeta12*2;
t18=t12*t25;
t28=t18+t21;
t18=t14*t15;
t21=t6*t24;
t29=t21+t18;
t18=int_v_oo2zeta12*t27;
t30=t18+t29;
t29=t14*t16;
t31=t20*int_v_list004[0];
t32=int_v_oo2zeta34*int_v_list003[0];
t33=t32+t31;
double*restrictxx int_v_list005=int_v_list00[5];
t31=t5*int_v_list005[0];
t32=t7*int_v_list004[0];
t34=t32+t31;
t31=t5*t34;
t32=t31+t33;
t31=t7*t16;
t35=t31+t32;
t31=t1*t35;
t32=t31+t29;
t29=t1*t32;
t31=t29+t30;
t29=t1*t31;
t30=t29+t28;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list32=int_v_list3[2];
double*restrictxx int_v_list320=int_v_list32[0];
int_v_list320[59]=t30;
t28=int_v_W2-int_v_p342;
t29=t28*int_v_list003[0];
t36=int_v_p342-int_v_r32;
t37=t36*int_v_list002[0];
t38=t37+t29;
t29=t6*t38;
t37=t28*int_v_list002[0];
t39=t36*int_v_list001[0];
t40=t39+t37;
t37=int_v_oo2zeta12*t40;
t39=t37+t29;
t41=t28*int_v_list004[0];
t42=t36*int_v_list003[0];
t43=t42+t41;
t41=t1*t43;
t42=t1*t41;
t44=t42+t39;
t42=t3*t44;
t45=t3*t38;
t46=t28*t16;
t47=t36*t9;
t48=t47+t46;
t46=t1*t48;
t47=t46+t45;
t46=t19*t47;
t49=t46+t42;
t46=t3*t40;
t50=t28*t9;
t51=t36*t13;
t52=t51+t50;
t50=t1*t52;
t51=t50+t46;
t50=t12*t51;
t53=t50+t49;
t49=t3*t41;
t50=t6*t48;
t54=t50+t49;
t55=int_v_oo2zeta12*t52;
t56=t55+t54;
t54=t3*t43;
t57=t28*t34;
t58=t36*t16;
t59=t58+t57;
t57=t1*t59;
t58=t57+t54;
t57=t1*t58;
t60=t57+t56;
t56=t1*t60;
t57=t56+t53;
int_v_list320[58]=t57;
t53=int_v_W1-int_v_p341;
t56=t53*int_v_list003[0];
t61=int_v_p341-int_v_r31;
t62=t61*int_v_list002[0];
t63=t62+t56;
t56=t6*t63;
t62=t53*int_v_list002[0];
t64=t61*int_v_list001[0];
t65=t64+t62;
t62=int_v_oo2zeta12*t65;
t64=t62+t56;
t66=t53*int_v_list004[0];
t67=t61*int_v_list003[0];
t68=t67+t66;
t66=t1*t68;
t67=t1*t66;
t69=t67+t64;
t67=t3*t69;
t70=t3*t63;
t71=t53*t16;
t72=t61*t9;
t73=t72+t71;
t71=t1*t73;
t72=t71+t70;
t71=t19*t72;
t74=t71+t67;
t71=t3*t65;
t75=t53*t9;
t76=t61*t13;
t77=t76+t75;
t75=t1*t77;
t76=t75+t71;
t75=t12*t76;
t78=t75+t74;
t74=t3*t66;
t75=t6*t73;
t79=t75+t74;
t80=int_v_oo2zeta12*t77;
t81=t80+t79;
t79=t3*t68;
t82=t53*t34;
t34=t61*t16;
t83=t34+t82;
t34=t1*t83;
t82=t34+t79;
t34=t1*t82;
t84=t34+t81;
t34=t1*t84;
t81=t34+t78;
int_v_list320[57]=t81;
t34=t28*t43;
t78=t23+t34;
t34=t36*t38;
t85=t34+t78;
t34=t1*t85;
t78=t19*t34;
t86=t28*t38;
t87=t26+t86;
t86=t36*t40;
t88=t86+t87;
t86=t1*t88;
t87=t12*t86;
t89=t87+t78;
t78=t6*t85;
t87=int_v_oo2zeta12*t88;
t90=t87+t78;
t91=t28*int_v_list005[0];
t92=t36*int_v_list004[0];
t93=t92+t91;
t91=t28*t93;
t92=t33+t91;
t91=t36*t43;
t93=t91+t92;
t91=t1*t93;
t92=t1*t91;
t94=t92+t90;
t92=t1*t94;
t95=t92+t89;
int_v_list320[56]=t95;
t89=t28*t68;
t92=t36*t63;
t96=t92+t89;
t89=t1*t96;
t92=t19*t89;
t97=t28*t63;
t98=t36*t65;
t99=t98+t97;
t97=t1*t99;
t98=t12*t97;
t100=t98+t92;
t92=t6*t96;
t98=int_v_oo2zeta12*t99;
t101=t98+t92;
t102=t53*int_v_list005[0];
t103=t61*int_v_list004[0];
t104=t103+t102;
t102=t28*t104;
t103=t36*t68;
t105=t103+t102;
t102=t1*t105;
t103=t1*t102;
t106=t103+t101;
t101=t1*t106;
t103=t101+t100;
int_v_list320[55]=t103;
t100=t53*t68;
t101=t23+t100;
t23=t61*t63;
t100=t23+t101;
t23=t1*t100;
t101=t19*t23;
t107=t53*t63;
t108=t26+t107;
t26=t61*t65;
t107=t26+t108;
t26=t1*t107;
t108=t12*t26;
t109=t108+t101;
t101=t6*t100;
t108=int_v_oo2zeta12*t107;
t110=t108+t101;
t111=t53*t104;
t104=t33+t111;
t33=t61*t68;
t111=t33+t104;
t33=t1*t111;
t104=t1*t33;
t112=t104+t110;
t104=t1*t112;
t113=t104+t109;
int_v_list320[54]=t113;
t104=int_v_W2-int_v_p122;
t109=t104*t31;
int_v_list320[53]=t109;
t114=t3*t17;
t115=t104*t60;
t116=t115+t114;
int_v_list320[52]=t116;
t115=t104*t84;
int_v_list320[51]=t115;
t117=t14*t44;
t118=t104*t94;
t119=t118+t117;
int_v_list320[50]=t119;
t117=t104*t106;
t118=t67+t117;
int_v_list320[49]=t118;
t67=t104*t112;
int_v_list320[48]=t67;
t117=int_v_W1-int_v_p121;
t120=t31*t117;
int_v_list320[47]=t120;
t31=t117*t60;
int_v_list320[46]=t31;
t60=t117*t84;
t84=t114+t60;
int_v_list320[45]=t84;
t60=t117*t94;
int_v_list320[44]=t60;
t94=t117*t106;
t106=t42+t94;
int_v_list320[43]=t106;
t42=t14*t69;
t94=t117*t112;
t112=t94+t42;
int_v_list320[42]=t112;
t42=t6*t22;
t94=int_v_oo2zeta12*t25;
t25=t94+t42;
t42=t104*t32;
t94=t104*t42;
t42=t94+t25;
int_v_list320[41]=t42;
t94=t104*t15;
t114=t3*t94;
t121=t6*t47;
t122=t121+t114;
t114=int_v_oo2zeta12*t51;
t51=t114+t122;
t122=t3*t15;
t123=t104*t58;
t124=t123+t122;
t123=t104*t124;
t124=t123+t51;
int_v_list320[40]=t124;
t51=t6*t72;
t123=int_v_oo2zeta12*t76;
t76=t123+t51;
t125=t104*t82;
t126=t104*t125;
t125=t126+t76;
int_v_list320[39]=t125;
t76=t104*t41;
t126=t4+t76;
t76=t14*t126;
t127=t6*t34;
t128=t127+t76;
t76=int_v_oo2zeta12*t86;
t86=t76+t128;
t128=t14*t41;
t129=t104*t91;
t130=t129+t128;
t128=t104*t130;
t129=t128+t86;
int_v_list320[38]=t129;
t86=t104*t66;
t128=t3*t86;
t130=t6*t89;
t131=t130+t128;
t128=int_v_oo2zeta12*t97;
t97=t128+t131;
t131=t104*t102;
t132=t74+t131;
t74=t104*t132;
t131=t74+t97;
int_v_list320[37]=t131;
t74=t6*t23;
t97=int_v_oo2zeta12*t26;
t26=t97+t74;
t132=t104*t33;
t133=t104*t132;
t132=t133+t26;
int_v_list320[36]=t132;
t26=t117*t32;
t32=t104*t26;
int_v_list320[35]=t32;
t133=t117*t15;
t15=t3*t133;
t134=t117*t58;
t58=t104*t134;
t135=t58+t15;
int_v_list320[34]=t135;
t58=t117*t82;
t82=t122+t58;
t58=t104*t82;
int_v_list320[33]=t58;
t122=t117*t41;
t41=t14*t122;
t136=t117*t91;
t91=t104*t136;
t137=t91+t41;
int_v_list320[32]=t137;
t41=t117*t66;
t91=t4+t41;
t4=t3*t91;
t41=t117*t102;
t102=t49+t41;
t41=t104*t102;
t49=t41+t4;
int_v_list320[31]=t49;
t4=t14*t66;
t41=t117*t33;
t33=t41+t4;
t4=t104*t33;
int_v_list320[30]=t4;
t41=t117*t26;
t26=t25+t41;
int_v_list320[29]=t26;
t25=t114+t121;
t41=t117*t134;
t66=t41+t25;
int_v_list320[28]=t66;
t25=t51+t15;
t15=t123+t25;
t25=t117*t82;
t41=t25+t15;
int_v_list320[27]=t41;
t15=t76+t127;
t25=t117*t136;
t51=t25+t15;
int_v_list320[26]=t51;
t15=t3*t122;
t25=t130+t15;
t15=t128+t25;
t25=t117*t102;
t76=t25+t15;
int_v_list320[25]=t76;
t15=t14*t91;
t25=t74+t15;
t15=t97+t25;
t25=t117*t33;
t33=t25+t15;
int_v_list320[24]=t33;
t15=t104*t24;
t25=t19*t15;
t74=t104*t27;
t82=t12*t74;
t74=t82+t25;
t25=t18+t21;
t18=t104*t35;
t21=t104*t18;
t18=t21+t25;
t21=t104*t18;
t18=t21+t74;
int_v_list320[23]=t18;
t21=t104*t48;
t74=t3*t9;
t82=t74+t21;
t21=t19*t82;
t97=t11+t8;
t8=t104*t16;
t11=t104*t8;
t102=t11+t97;
t11=t3*t102;
t114=t11+t21;
t11=t104*t52;
t21=t3*t13;
t121=t21+t11;
t11=t12*t121;
t121=t11+t114;
t11=t3*t8;
t8=t50+t11;
t11=t55+t8;
t8=t104*t59;
t114=t3*t16;
t123=t114+t8;
t8=t104*t123;
t123=t8+t11;
t8=t104*t123;
t11=t8+t121;
int_v_list320[22]=t11;
t8=t104*t73;
t121=t19*t8;
t123=t104*t77;
t127=t12*t123;
t123=t127+t121;
t121=t80+t75;
t127=t104*t83;
t128=t104*t127;
t127=t128+t121;
t121=t104*t127;
t127=t121+t123;
int_v_list320[21]=t127;
t121=t104*int_v_list003[0];
t123=t3*t121;
t128=t29+t123;
t29=t37+t128;
t37=t104*t43;
t123=t10+t37;
t37=t104*t123;
t128=t37+t29;
t29=t14*t128;
t37=t14*t38;
t130=t104*t85;
t134=t130+t37;
t37=t19*t134;
t130=t37+t29;
t29=t14*t40;
t37=t104*t88;
t136=t37+t29;
t29=t12*t136;
t37=t29+t130;
t29=t14*t123;
t123=t78+t29;
t29=t87+t123;
t78=t14*t43;
t87=t104*t93;
t123=t87+t78;
t78=t104*t123;
t87=t78+t29;
t29=t104*t87;
t78=t29+t37;
int_v_list320[20]=t78;
t29=t104*t68;
t37=t104*t29;
t87=t64+t37;
t37=t3*t87;
t64=t104*t96;
t123=t70+t64;
t64=t19*t123;
t70=t64+t37;
t37=t104*t99;
t64=t71+t37;
t37=t12*t64;
t64=t37+t70;
t37=t3*t29;
t29=t92+t37;
t37=t98+t29;
t29=t104*t105;
t70=t79+t29;
t29=t104*t70;
t70=t29+t37;
t29=t104*t70;
t37=t29+t64;
int_v_list320[19]=t37;
t29=t104*t100;
t64=t19*t29;
t70=t104*t107;
t71=t12*t70;
t70=t71+t64;
t64=t104*t111;
t71=t104*t64;
t64=t110+t71;
t71=t104*t64;
t64=t71+t70;
int_v_list320[18]=t64;
t70=t117*t24;
t24=t6*t70;
t71=t117*t27;
t79=int_v_oo2zeta12*t71;
t110=t79+t24;
t24=t117*t35;
t35=t104*t24;
t79=t104*t35;
t35=t79+t110;
int_v_list320[17]=t35;
t79=t117*t48;
t48=t6*t79;
t110=t117*t16;
t16=t104*t110;
t130=t3*t16;
t136=t130+t48;
t48=t117*t52;
t130=int_v_oo2zeta12*t48;
t138=t130+t136;
t130=t117*t59;
t59=t104*t130;
t136=t3*t110;
t139=t136+t59;
t59=t104*t139;
t139=t59+t138;
int_v_list320[16]=t139;
t59=t117*t73;
t73=t74+t59;
t59=t6*t73;
t74=t117*t77;
t138=t21+t74;
t21=int_v_oo2zeta12*t138;
t74=t21+t59;
t21=t117*t83;
t59=t114+t21;
t21=t104*t59;
t83=t104*t21;
t21=t83+t74;
int_v_list320[15]=t21;
t74=t117*t43;
t43=t104*t74;
t83=t117*int_v_list003[0];
t114=t3*t83;
t140=t114+t43;
t43=t14*t140;
t141=t117*t85;
t85=t6*t141;
t142=t85+t43;
t43=t117*t88;
t85=int_v_oo2zeta12*t43;
t143=t85+t142;
t85=t14*t74;
t142=t117*t93;
t93=t104*t142;
t144=t93+t85;
t85=t104*t144;
t93=t85+t143;
int_v_list320[14]=t93;
t85=t117*t68;
t143=t10+t85;
t10=t104*t143;
t85=t3*t10;
t144=t117*t96;
t96=t45+t144;
t45=t6*t96;
t144=t45+t85;
t45=t117*t99;
t85=t46+t45;
t45=int_v_oo2zeta12*t85;
t46=t45+t144;
t45=t3*t143;
t144=t117*t105;
t105=t54+t144;
t54=t104*t105;
t144=t54+t45;
t45=t104*t144;
t54=t45+t46;
int_v_list320[13]=t54;
t45=t14*t63;
t46=t117*t100;
t100=t46+t45;
t45=t6*t100;
t46=t14*t65;
t144=t117*t107;
t145=t144+t46;
t46=int_v_oo2zeta12*t145;
t144=t46+t45;
t45=t14*t68;
t46=t117*t111;
t68=t46+t45;
t45=t104*t68;
t46=t104*t45;
t45=t46+t144;
int_v_list320[12]=t45;
t46=t117*t24;
t24=t25+t46;
t25=t104*t24;
int_v_list320[11]=t25;
t46=t55+t50;
t50=t117*t130;
t55=t50+t46;
t46=t104*t55;
t50=t117*t110;
t110=t97+t50;
t50=t3*t110;
t97=t50+t46;
int_v_list320[10]=t97;
t46=t75+t136;
t75=t80+t46;
t46=t117*t59;
t59=t46+t75;
t46=t104*t59;
int_v_list320[9]=t46;
t75=t117*t74;
t80=t39+t75;
t39=t14*t80;
t75=t117*t142;
t111=t90+t75;
t75=t104*t111;
t90=t75+t39;
int_v_list320[8]=t90;
t39=t56+t114;
t56=t62+t39;
t39=t117*t143;
t62=t39+t56;
t39=t3*t62;
t56=t3*t74;
t74=t92+t56;
t56=t98+t74;
t74=t117*t105;
t75=t74+t56;
t56=t104*t75;
t74=t56+t39;
int_v_list320[7]=t74;
t39=t14*t143;
t56=t101+t39;
t39=t108+t56;
t56=t117*t68;
t68=t56+t39;
t39=t104*t68;
int_v_list320[6]=t39;
t56=t19*t70;
t92=t12*t71;
t71=t92+t56;
t56=t117*t24;
t24=t56+t71;
int_v_list320[5]=t24;
t56=t19*t79;
t71=t12*t48;
t48=t71+t56;
t56=t117*t55;
t55=t56+t48;
int_v_list320[4]=t55;
t48=t19*t73;
t56=t50+t48;
t48=t12*t138;
t50=t48+t56;
t48=t117*t59;
t56=t48+t50;
int_v_list320[3]=t56;
t48=t19*t141;
t50=t12*t43;
t43=t50+t48;
t48=t117*t111;
t50=t48+t43;
int_v_list320[2]=t50;
t43=t19*t96;
t48=t3*t80;
t59=t48+t43;
t43=t12*t85;
t48=t43+t59;
t43=t117*t75;
t59=t43+t48;
int_v_list320[1]=t59;
t43=t14*t62;
t48=t19*t100;
t71=t48+t43;
t43=t12*t145;
t48=t43+t71;
t43=t117*t68;
t68=t43+t48;
int_v_list320[0]=t68;
t43=t6*int_v_list002[0];
t48=int_v_oo2zeta12*int_v_list001[0];
t71=t48+t43;
t43=t1*t2;
t48=t43+t71;
t43=t3*t48;
t48=t3*int_v_list002[0];
t75=t1*t9;
t85=t75+t48;
t75=t19*t85;
t92=t75+t43;
t75=t3*int_v_list001[0];
t98=t1*t13;
t101=t98+t75;
t98=t12*t101;
t105=t98+t92;
t92=t1*t17;
t98=t92+t105;
double**restrictxx int_v_list31=int_v_list3[1];
double*restrictxx int_v_list310=int_v_list31[0];
int_v_list310[29]=t98;
t92=t1*t38;
t105=t19*t92;
t108=t1*t40;
t111=t12*t108;
t114=t111+t105;
t105=t1*t44;
t111=t105+t114;
int_v_list310[28]=t111;
t105=t1*t63;
t114=t19*t105;
t130=t1*t65;
t136=t12*t130;
t138=t136+t114;
t114=t1*t69;
t136=t114+t138;
int_v_list310[27]=t136;
t114=t104*t17;
int_v_list310[26]=t114;
t138=t104*t44;
t142=t43+t138;
int_v_list310[25]=t142;
t138=t104*t69;
int_v_list310[24]=t138;
t143=t117*t17;
int_v_list310[23]=t143;
t144=t117*t44;
int_v_list310[22]=t144;
t44=t117*t69;
t69=t43+t44;
int_v_list310[21]=t69;
t43=t6*t85;
t44=int_v_oo2zeta12*t101;
t101=t44+t43;
t43=t104*t94;
t44=t43+t101;
int_v_list310[20]=t44;
t43=t104*t2;
t94=t3*t43;
t43=t6*t92;
t145=t43+t94;
t94=int_v_oo2zeta12*t108;
t108=t94+t145;
t145=t104*t126;
t126=t145+t108;
int_v_list310[19]=t126;
t108=t6*t105;
t145=int_v_oo2zeta12*t130;
t130=t145+t108;
t146=t104*t86;
t86=t146+t130;
int_v_list310[18]=t86;
t130=t104*t133;
int_v_list310[17]=t130;
t146=t117*t2;
t2=t3*t146;
t146=t104*t122;
t147=t146+t2;
int_v_list310[16]=t147;
t146=t104*t91;
int_v_list310[15]=t146;
t148=t117*t133;
t133=t101+t148;
int_v_list310[14]=t133;
t101=t94+t43;
t43=t117*t122;
t94=t43+t101;
int_v_list310[13]=t94;
t43=t108+t2;
t2=t145+t43;
t43=t117*t91;
t91=t43+t2;
int_v_list310[12]=t91;
t2=t104*t9;
t43=t19*t2;
t101=t104*t13;
t108=t12*t101;
t101=t108+t43;
t43=t104*t102;
t102=t43+t101;
int_v_list310[11]=t102;
t43=t104*t38;
t101=t48+t43;
t43=t19*t101;
t108=t104*t121;
t121=t71+t108;
t108=t3*t121;
t121=t108+t43;
t43=t104*t40;
t108=t75+t43;
t43=t12*t108;
t108=t43+t121;
t43=t104*t128;
t121=t43+t108;
int_v_list310[10]=t121;
t43=t104*t63;
t108=t19*t43;
t122=t104*t65;
t128=t12*t122;
t122=t128+t108;
t108=t104*t87;
t87=t108+t122;
int_v_list310[9]=t87;
t108=t117*t9;
t9=t6*t108;
t122=t117*t13;
t128=int_v_oo2zeta12*t122;
t145=t128+t9;
t9=t104*t16;
t16=t9+t145;
int_v_list310[8]=t16;
t9=t117*t38;
t38=t6*t9;
t128=t104*t83;
t145=t3*t128;
t128=t145+t38;
t38=t117*t40;
t145=int_v_oo2zeta12*t38;
t148=t145+t128;
t128=t104*t140;
t140=t128+t148;
int_v_list310[7]=t140;
t128=t117*t63;
t63=t48+t128;
t48=t6*t63;
t128=t117*t65;
t145=t75+t128;
t75=int_v_oo2zeta12*t145;
t128=t75+t48;
t48=t104*t10;
t10=t48+t128;
int_v_list310[6]=t10;
t48=t104*t110;
int_v_list310[5]=t48;
t75=t104*t80;
t128=t117*t83;
t83=t71+t128;
t71=t3*t83;
t83=t71+t75;
int_v_list310[4]=t83;
t75=t104*t62;
int_v_list310[3]=t75;
t128=t19*t108;
t148=t12*t122;
t122=t148+t128;
t128=t117*t110;
t110=t128+t122;
int_v_list310[2]=t110;
t122=t19*t9;
t128=t12*t38;
t38=t128+t122;
t122=t117*t80;
t80=t122+t38;
int_v_list310[1]=t80;
t38=t19*t63;
t19=t71+t38;
t38=t12*t145;
t12=t38+t19;
t19=t117*t62;
t38=t19+t12;
int_v_list310[0]=t38;
t12=t14*t85;
t19=t6*t27;
t27=t19+t12;
t12=t20*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t20=int_v_oo2zeta34*int_v_list000[0];
t71=t20+t12;
t12=t5*t13;
t20=t12+t71;
t12=t5*int_v_list001[0];
t5=t7*int_v_list000[0];
t122=t5+t12;
t5=t7*t122;
t7=t5+t20;
t5=int_v_oo2zeta12*t7;
t7=t5+t27;
t12=t1*t22;
t20=t12+t7;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list22=int_v_list2[2];
double*restrictxx int_v_list220=int_v_list22[0];
int_v_list220[35]=t20;
t7=t28*t17;
t12=t1*int_v_list002[0];
t27=t3*t12;
t12=t6*t13;
t128=t12+t27;
t145=int_v_oo2zeta12*t122;
t148=t145+t128;
t128=t1*t85;
t149=t128+t148;
double**restrictxx int_v_list21=int_v_list2[1];
double*restrictxx int_v_list210=int_v_list21[0];
int_v_list210[17]=t149;
t128=t36*t149;
t148=t128+t7;
int_v_list220[34]=t148;
t7=t53*t17;
t17=t61*t149;
t128=t17+t7;
int_v_list220[33]=t128;
t7=t6*t88;
t17=t28*t40;
t88=t71+t17;
t17=t28*int_v_list001[0];
t149=t36*int_v_list000[0];
t150=t149+t17;
t17=t36*t150;
t149=t17+t88;
t17=int_v_oo2zeta12*t149;
t88=t17+t7;
t149=t1*t34;
t151=t149+t88;
int_v_list220[32]=t151;
t149=t6*t99;
t99=t28*t65;
t152=t53*int_v_list001[0];
t153=t61*int_v_list000[0];
t154=t153+t152;
t152=t36*t154;
t153=t152+t99;
t99=int_v_oo2zeta12*t153;
t152=t99+t149;
t153=t1*t89;
t155=t153+t152;
int_v_list220[31]=t155;
t152=t6*t107;
t107=t53*t65;
t153=t71+t107;
t71=t61*t154;
t107=t71+t153;
t71=int_v_oo2zeta12*t107;
t107=t71+t152;
t153=t1*t23;
t156=t153+t107;
int_v_list220[30]=t156;
t153=t104*t22;
int_v_list220[29]=t153;
t157=t3*t85;
t158=t104*t47;
t159=t158+t157;
int_v_list220[28]=t159;
t158=t104*t72;
int_v_list220[27]=t158;
t160=t14*t92;
t161=t104*t34;
t162=t161+t160;
int_v_list220[26]=t162;
t160=t104*t89;
t161=t3*t105;
t163=t161+t160;
int_v_list220[25]=t163;
t160=t104*t23;
int_v_list220[24]=t160;
t161=t117*t22;
int_v_list220[23]=t161;
t22=t117*t47;
int_v_list220[22]=t22;
t47=t117*t72;
t72=t157+t47;
int_v_list220[21]=t72;
t47=t117*t34;
int_v_list220[20]=t47;
t34=t117*t89;
t89=t3*t92;
t157=t89+t34;
int_v_list220[19]=t157;
t34=t14*t105;
t89=t117*t23;
t23=t89+t34;
int_v_list220[18]=t23;
t34=t5+t19;
t5=t104*t15;
t15=t5+t34;
int_v_list220[17]=t15;
t5=t3*t2;
t19=t6*t52;
t52=t19+t5;
t5=t28*t13;
t89=t36*t122;
t164=t89+t5;
t5=int_v_oo2zeta12*t164;
t89=t5+t52;
t52=t104*t82;
t82=t52+t89;
int_v_list220[16]=t82;
t52=t6*t77;
t77=t53*t13;
t13=t61*t122;
t53=t13+t77;
t13=int_v_oo2zeta12*t53;
t53=t13+t52;
t61=t104*t8;
t8=t61+t53;
int_v_list220[15]=t8;
t53=t14*t101;
t61=t7+t53;
t7=t17+t61;
t17=t104*t134;
t53=t17+t7;
int_v_list220[14]=t53;
t7=t3*t43;
t17=t149+t7;
t7=t99+t17;
t17=t104*t123;
t61=t17+t7;
int_v_list220[13]=t61;
t7=t104*t29;
t17=t107+t7;
int_v_list220[12]=t17;
t7=t104*t70;
int_v_list220[11]=t7;
t29=t104*t79;
t77=t3*t108;
t89=t77+t29;
int_v_list220[10]=t89;
t29=t104*t73;
int_v_list220[9]=t29;
t99=t14*t9;
t107=t104*t141;
t122=t107+t99;
int_v_list220[8]=t122;
t99=t3*t63;
t107=t104*t96;
t96=t107+t99;
int_v_list220[7]=t96;
t99=t104*t100;
int_v_list220[6]=t99;
t107=t117*t70;
t70=t34+t107;
int_v_list220[5]=t70;
t34=t5+t19;
t5=t117*t79;
t19=t5+t34;
int_v_list220[4]=t19;
t5=t52+t77;
t34=t13+t5;
t5=t117*t73;
t13=t5+t34;
int_v_list220[3]=t13;
t5=t117*t141;
t34=t88+t5;
int_v_list220[2]=t34;
t5=t28*t62;
t28=t117*int_v_list002[0];
t52=t3*t28;
t28=t6*t65;
t62=t28+t52;
t65=int_v_oo2zeta12*t154;
t73=t65+t62;
t62=t117*t63;
t77=t62+t73;
int_v_list210[0]=t77;
t62=t36*t77;
t36=t62+t5;
int_v_list220[1]=t36;
t5=t14*t63;
t14=t152+t5;
t5=t71+t14;
t14=t117*t100;
t62=t14+t5;
int_v_list220[0]=t62;
t5=t6*t40;
t6=int_v_oo2zeta12*t150;
t14=t6+t5;
t40=t1*t92;
t71=t40+t14;
int_v_list210[16]=t71;
t40=t65+t28;
t28=t1*t105;
t1=t28+t40;
int_v_list210[15]=t1;
t28=t104*t85;
int_v_list210[14]=t28;
t65=t104*t92;
t73=t27+t65;
int_v_list210[13]=t73;
t65=t104*t105;
int_v_list210[12]=t65;
t77=t117*t85;
int_v_list210[11]=t77;
t79=t117*t92;
int_v_list210[10]=t79;
t85=t117*t105;
t88=t27+t85;
int_v_list210[9]=t88;
t27=t145+t12;
t12=t104*t2;
t2=t12+t27;
int_v_list210[8]=t2;
t12=t104*int_v_list002[0];
t85=t3*t12;
t3=t5+t85;
t5=t6+t3;
t3=t104*t101;
t6=t3+t5;
int_v_list210[7]=t6;
t3=t104*t43;
t5=t40+t3;
int_v_list210[6]=t5;
t3=t104*t108;
int_v_list210[5]=t3;
t12=t104*t9;
t40=t52+t12;
int_v_list210[4]=t40;
t12=t104*t63;
int_v_list210[3]=t12;
t43=t117*t108;
t52=t27+t43;
int_v_list210[2]=t52;
t27=t117*t9;
t9=t14+t27;
int_v_list210[1]=t9;
return 1;}
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i2322.cc������������������������������������������������������0000644�0013352�0000144�00000053251�07713556646�020136� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i2322(){
/* the cost is 1260 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
double t125;
double t126;
double t127;
double t128;
double t129;
double t130;
double t131;
double t132;
double t133;
double t134;
double t135;
double t136;
double t137;
double t138;
double t139;
double t140;
double t141;
double t142;
double t143;
double t144;
double t145;
double t146;
double t147;
double t148;
double t149;
double t150;
double t151;
double t152;
double t153;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=int_v_p120-int_v_r10;
double*restrictxx int_v_list002=int_v_list00[2];
t4=t3*int_v_list002[0];
t5=t4+t2;
t2=0.5*int_v_ooze;
t4=t2*t5;
t5=int_v_W0-int_v_p340;
t6=t5*int_v_list003[0];
t7=int_v_p340-int_v_r30;
t8=t7*int_v_list002[0];
t9=t8+t6;
t6=int_v_zeta34*int_v_ooze;
t8=int_v_oo2zeta12*t6;
t6=(-1)*t8;
t8=t6*t9;
t10=t8+t4;
t11=t5*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t12=t7*int_v_list001[0];
t13=t12+t11;
t11=int_v_oo2zeta12*t13;
t12=t11+t10;
t10=t2*int_v_list003[0];
double*restrictxx int_v_list004=int_v_list00[4];
t14=t5*int_v_list004[0];
t15=t7*int_v_list003[0];
t16=t15+t14;
t14=t1*t16;
t15=t14+t10;
t14=t3*t9;
t17=t14+t15;
t14=t1*t17;
t15=t14+t12;
t12=t2*int_v_list002[0];
t14=t1*t9;
t18=t14+t12;
t14=t3*t13;
t19=t14+t18;
t14=t3*t19;
t18=t14+t15;
t14=int_v_ooze*2;
t15=0.5*t14;
t20=t15*t18;
t21=t15*t9;
t22=int_v_zeta12*int_v_ooze;
t23=int_v_oo2zeta34*t22;
t22=t23*(-1);
t23=t22*int_v_list003[0];
t24=int_v_oo2zeta34*int_v_list002[0];
t25=t24+t23;
t23=t5*t16;
t24=t23+t25;
t23=t7*t9;
t26=t23+t24;
t23=t1*t26;
t24=t23+t21;
t21=t22*int_v_list002[0];
t23=int_v_oo2zeta34*int_v_list001[0];
t27=t23+t21;
t21=t5*t9;
t23=t21+t27;
t21=t7*t13;
t28=t21+t23;
t21=t3*t28;
t23=t21+t24;
t21=int_v_zeta34*t14;
t14=int_v_oo2zeta12*t21;
t21=(-1)*t14;
t14=t21*t23;
t24=t14+t20;
t14=t15*t13;
t20=t1*t28;
t29=t20+t14;
t14=t22*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t20=int_v_oo2zeta34*int_v_list000[0];
t30=t20+t14;
t14=t5*t13;
t20=t14+t30;
t14=t5*int_v_list001[0];
t31=t7*int_v_list000[0];
t32=t31+t14;
t14=t7*t32;
t31=t14+t20;
t14=t3*t31;
t20=t14+t29;
t14=int_v_oo2zeta12*2;
t29=t14*t20;
t33=t29+t24;
t24=t15*t17;
t29=t6*t26;
t34=t29+t24;
t24=int_v_oo2zeta12*t28;
t35=t24+t34;
t34=t15*t16;
t36=t22*int_v_list004[0];
t22=int_v_oo2zeta34*int_v_list003[0];
t37=t22+t36;
double*restrictxx int_v_list005=int_v_list00[5];
t22=t5*int_v_list005[0];
t36=t7*int_v_list004[0];
t38=t36+t22;
t22=t5*t38;
t5=t22+t37;
t22=t7*t16;
t7=t22+t5;
t5=t1*t7;
t22=t5+t34;
t5=t3*t26;
t34=t5+t22;
t5=t1*t34;
t22=t5+t35;
t5=t3*t23;
t35=t5+t22;
t5=t1*t35;
t22=t5+t33;
t5=t15*t19;
t33=t6*t28;
t36=t33+t5;
t5=int_v_oo2zeta12*t31;
t39=t5+t36;
t36=t1*t23;
t40=t36+t39;
t36=t3*t20;
t39=t36+t40;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list22=int_v_list2[2];
double*restrictxx int_v_list220=int_v_list22[0];
int_v_list220[35]=t39;
t36=t3*t39;
t40=t36+t22;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list32=int_v_list3[2];
double*restrictxx int_v_list320=int_v_list32[0];
int_v_list320[59]=t40;
t22=int_v_W2-int_v_p342;
t36=t22*int_v_list003[0];
t41=int_v_p342-int_v_r32;
t42=t41*int_v_list002[0];
t43=t42+t36;
t36=t6*t43;
t42=t22*int_v_list002[0];
t44=t41*int_v_list001[0];
t45=t44+t42;
t42=int_v_oo2zeta12*t45;
t44=t42+t36;
t46=t22*int_v_list004[0];
t47=t41*int_v_list003[0];
t48=t47+t46;
t46=t1*t48;
t47=t3*t43;
t49=t47+t46;
t46=t1*t49;
t47=t46+t44;
t46=t1*t43;
t50=t3*t45;
t51=t50+t46;
t46=t3*t51;
t50=t46+t47;
t46=t2*t50;
t47=t22*t17;
t52=t41*t19;
t53=t52+t47;
t47=t21*t53;
t52=t47+t46;
t47=t2*t45;
t54=t22*t9;
t55=t41*t13;
t56=t55+t54;
t54=t1*t56;
t55=t54+t47;
t54=t22*t13;
t57=t41*t32;
t58=t57+t54;
t54=t3*t58;
t57=t54+t55;
t54=t14*t57;
t55=t54+t52;
t52=t2*t49;
t54=t22*t16;
t59=t41*t9;
t60=t59+t54;
t54=t6*t60;
t59=t54+t52;
t61=int_v_oo2zeta12*t56;
t62=t61+t59;
t59=t2*t48;
t63=t22*t38;
t64=t41*t16;
t65=t64+t63;
t63=t1*t65;
t64=t63+t59;
t63=t3*t60;
t66=t63+t64;
t63=t1*t66;
t64=t63+t62;
t62=t3*t53;
t63=t62+t64;
t62=t1*t63;
t64=t62+t55;
t55=t2*t51;
t62=t6*t56;
t67=t62+t55;
t68=int_v_oo2zeta12*t58;
t69=t68+t67;
t67=t1*t53;
t70=t67+t69;
t67=t3*t57;
t69=t67+t70;
int_v_list220[34]=t69;
t67=t3*t69;
t70=t67+t64;
int_v_list320[58]=t70;
t64=int_v_W1-int_v_p341;
t67=t64*int_v_list003[0];
t71=int_v_p341-int_v_r31;
t72=t71*int_v_list002[0];
t73=t72+t67;
t67=t6*t73;
t72=t64*int_v_list002[0];
t74=t71*int_v_list001[0];
t75=t74+t72;
t72=int_v_oo2zeta12*t75;
t74=t72+t67;
t76=t64*int_v_list004[0];
t77=t71*int_v_list003[0];
t78=t77+t76;
t76=t1*t78;
t77=t3*t73;
t79=t77+t76;
t76=t1*t79;
t77=t76+t74;
t76=t1*t73;
t80=t3*t75;
t81=t80+t76;
t76=t3*t81;
t80=t76+t77;
t76=t2*t80;
t77=t64*t17;
t82=t71*t19;
t83=t82+t77;
t77=t21*t83;
t82=t77+t76;
t77=t2*t75;
t84=t64*t9;
t85=t71*t13;
t86=t85+t84;
t84=t1*t86;
t85=t84+t77;
t84=t64*t13;
t87=t71*t32;
t32=t87+t84;
t84=t3*t32;
t87=t84+t85;
t84=t14*t87;
t85=t84+t82;
t82=t2*t79;
t84=t64*t16;
t88=t71*t9;
t89=t88+t84;
t84=t6*t89;
t88=t84+t82;
t90=int_v_oo2zeta12*t86;
t91=t90+t88;
t88=t2*t78;
t92=t64*t38;
t38=t71*t16;
t93=t38+t92;
t38=t1*t93;
t92=t38+t88;
t38=t3*t89;
t94=t38+t92;
t38=t1*t94;
t92=t38+t91;
t38=t3*t83;
t91=t38+t92;
t38=t1*t91;
t92=t38+t85;
t38=t2*t81;
t85=t6*t86;
t95=t85+t38;
t96=int_v_oo2zeta12*t32;
t97=t96+t95;
t95=t1*t83;
t98=t95+t97;
t95=t3*t87;
t97=t95+t98;
int_v_list220[33]=t97;
t95=t3*t97;
t98=t95+t92;
int_v_list320[57]=t98;
t92=t22*t48;
t95=t25+t92;
t92=t41*t43;
t99=t92+t95;
t92=t1*t99;
t95=t22*t43;
t100=t27+t95;
t95=t41*t45;
t101=t95+t100;
t95=t3*t101;
t100=t95+t92;
t92=t21*t100;
t95=t1*t101;
t102=t22*t45;
t103=t30+t102;
t102=t22*int_v_list001[0];
t104=t41*int_v_list000[0];
t105=t104+t102;
t102=t41*t105;
t104=t102+t103;
t102=t3*t104;
t103=t102+t95;
t95=t14*t103;
t102=t95+t92;
t92=t6*t99;
t95=int_v_oo2zeta12*t101;
t105=t95+t92;
t106=t22*int_v_list005[0];
t107=t41*int_v_list004[0];
t108=t107+t106;
t106=t22*t108;
t107=t37+t106;
t106=t41*t48;
t108=t106+t107;
t106=t1*t108;
t107=t3*t99;
t109=t107+t106;
t106=t1*t109;
t107=t106+t105;
t106=t3*t100;
t110=t106+t107;
t106=t1*t110;
t107=t106+t102;
t102=t6*t101;
t106=int_v_oo2zeta12*t104;
t111=t106+t102;
t112=t1*t100;
t113=t112+t111;
t112=t3*t103;
t114=t112+t113;
int_v_list220[32]=t114;
t112=t3*t114;
t113=t112+t107;
int_v_list320[56]=t113;
t107=t22*t78;
t112=t41*t73;
t115=t112+t107;
t107=t1*t115;
t112=t22*t73;
t116=t41*t75;
t117=t116+t112;
t112=t3*t117;
t116=t112+t107;
t107=t21*t116;
t112=t1*t117;
t118=t22*t75;
t119=t64*int_v_list001[0];
t120=t71*int_v_list000[0];
t121=t120+t119;
t119=t41*t121;
t120=t119+t118;
t118=t3*t120;
t119=t118+t112;
t112=t14*t119;
t118=t112+t107;
t107=t6*t115;
t112=int_v_oo2zeta12*t117;
t122=t112+t107;
t123=t64*int_v_list005[0];
t124=t71*int_v_list004[0];
t125=t124+t123;
t123=t22*t125;
t124=t41*t78;
t126=t124+t123;
t123=t1*t126;
t124=t3*t115;
t127=t124+t123;
t123=t1*t127;
t124=t123+t122;
t122=t3*t116;
t123=t122+t124;
t122=t1*t123;
t124=t122+t118;
t118=t6*t117;
t122=int_v_oo2zeta12*t120;
t128=t122+t118;
t129=t1*t116;
t130=t129+t128;
t128=t3*t119;
t129=t128+t130;
int_v_list220[31]=t129;
t128=t3*t129;
t130=t128+t124;
int_v_list320[55]=t130;
t124=t64*t78;
t128=t25+t124;
t25=t71*t73;
t124=t25+t128;
t25=t1*t124;
t128=t64*t73;
t131=t27+t128;
t27=t71*t75;
t128=t27+t131;
t27=t3*t128;
t131=t27+t25;
t25=t21*t131;
t27=t1*t128;
t132=t64*t75;
t133=t30+t132;
t30=t71*t121;
t121=t30+t133;
t30=t3*t121;
t132=t30+t27;
t27=t14*t132;
t30=t27+t25;
t25=t6*t124;
t27=int_v_oo2zeta12*t128;
t133=t27+t25;
t134=t64*t125;
t64=t37+t134;
t37=t71*t78;
t71=t37+t64;
t37=t1*t71;
t64=t3*t124;
t125=t64+t37;
t37=t1*t125;
t64=t37+t133;
t37=t3*t131;
t134=t37+t64;
t37=t1*t134;
t64=t37+t30;
t30=t6*t128;
t37=int_v_oo2zeta12*t121;
t135=t37+t30;
t136=t1*t131;
t1=t136+t135;
t136=t3*t132;
t137=t136+t1;
int_v_list220[30]=t137;
t1=t3*t137;
t3=t1+t64;
int_v_list320[54]=t3;
t1=int_v_W2-int_v_p122;
t64=t1*t35;
t136=int_v_p122-int_v_r12;
t138=t136*t39;
t139=t138+t64;
int_v_list320[53]=t139;
t64=t2*t18;
t18=t1*t63;
t138=t18+t64;
t18=t136*t69;
t140=t18+t138;
int_v_list320[52]=t140;
t18=t1*t91;
t138=t136*t97;
t141=t138+t18;
int_v_list320[51]=t141;
t18=t15*t50;
t50=t1*t110;
t138=t50+t18;
t18=t136*t114;
t50=t18+t138;
int_v_list320[50]=t50;
t18=t1*t123;
t138=t76+t18;
t18=t136*t129;
t76=t18+t138;
int_v_list320[49]=t76;
t18=t1*t134;
t138=t136*t137;
t142=t138+t18;
int_v_list320[48]=t142;
t18=int_v_W1-int_v_p121;
t138=t35*t18;
t35=int_v_p121-int_v_r11;
t143=t35*t39;
t39=t143+t138;
int_v_list320[47]=t39;
t138=t18*t63;
t63=t35*t69;
t69=t63+t138;
int_v_list320[46]=t69;
t63=t18*t91;
t91=t64+t63;
t63=t35*t97;
t64=t63+t91;
int_v_list320[45]=t64;
t63=t18*t110;
t91=t35*t114;
t97=t91+t63;
int_v_list320[44]=t97;
t63=t18*t123;
t91=t46+t63;
t46=t35*t129;
t63=t46+t91;
int_v_list320[43]=t63;
t46=t15*t80;
t80=t18*t134;
t91=t80+t46;
t46=t35*t137;
t80=t46+t91;
int_v_list320[42]=t80;
t46=t6*t23;
t91=int_v_oo2zeta12*t20;
t110=t91+t46;
t46=t1*t34;
t91=t136*t23;
t114=t91+t46;
t46=t1*t114;
t91=t46+t110;
t46=t1*t23;
t114=t136*t20;
t123=t114+t46;
int_v_list220[29]=t123;
t46=t136*t123;
t114=t46+t91;
int_v_list320[41]=t114;
t46=t1*t17;
t91=t136*t19;
t123=t91+t46;
t46=t2*t123;
t91=t6*t53;
t123=t91+t46;
t46=int_v_oo2zeta12*t57;
t129=t46+t123;
t123=t2*t17;
t134=t1*t66;
t137=t134+t123;
t134=t136*t53;
t138=t134+t137;
t134=t1*t138;
t137=t134+t129;
t129=t2*t19;
t134=t1*t53;
t138=t134+t129;
t134=t136*t57;
t143=t134+t138;
int_v_list220[28]=t143;
t134=t136*t143;
t138=t134+t137;
int_v_list320[40]=t138;
t134=t6*t83;
t137=int_v_oo2zeta12*t87;
t143=t137+t134;
t144=t1*t94;
t145=t136*t83;
t146=t145+t144;
t144=t1*t146;
t145=t144+t143;
t143=t1*t83;
t144=t136*t87;
t146=t144+t143;
int_v_list220[27]=t146;
t143=t136*t146;
t144=t143+t145;
int_v_list320[39]=t144;
t143=t1*t49;
t145=t4+t143;
t143=t136*t51;
t146=t143+t145;
t143=t15*t146;
t145=t6*t100;
t146=t145+t143;
t143=int_v_oo2zeta12*t103;
t147=t143+t146;
t146=t15*t49;
t148=t1*t109;
t149=t148+t146;
t146=t136*t100;
t148=t146+t149;
t146=t1*t148;
t148=t146+t147;
t146=t15*t51;
t147=t1*t100;
t149=t147+t146;
t146=t136*t103;
t147=t146+t149;
int_v_list220[26]=t147;
t146=t136*t147;
t147=t146+t148;
int_v_list320[38]=t147;
t146=t1*t79;
t148=t136*t81;
t149=t148+t146;
t146=t2*t149;
t148=t6*t116;
t149=t148+t146;
t146=int_v_oo2zeta12*t119;
t150=t146+t149;
t149=t1*t127;
t151=t82+t149;
t82=t136*t116;
t149=t82+t151;
t82=t1*t149;
t149=t82+t150;
t82=t1*t116;
t150=t38+t82;
t38=t136*t119;
t82=t38+t150;
int_v_list220[25]=t82;
t38=t136*t82;
t82=t38+t149;
int_v_list320[37]=t82;
t38=t6*t131;
t149=int_v_oo2zeta12*t132;
t150=t149+t38;
t151=t1*t125;
t152=t136*t131;
t153=t152+t151;
t151=t1*t153;
t152=t151+t150;
t150=t1*t131;
t151=t136*t132;
t153=t151+t150;
int_v_list220[24]=t153;
t150=t136*t153;
t151=t150+t152;
int_v_list320[36]=t151;
t150=t18*t34;
t34=t35*t23;
t152=t34+t150;
t34=t1*t152;
t150=t18*t23;
t23=t35*t20;
t20=t23+t150;
int_v_list220[23]=t20;
t23=t136*t20;
t150=t23+t34;
int_v_list320[35]=t150;
t23=t18*t17;
t17=t35*t19;
t19=t17+t23;
t17=t2*t19;
t19=t18*t66;
t23=t35*t53;
t34=t23+t19;
t19=t1*t34;
t23=t19+t17;
t19=t18*t53;
t53=t35*t57;
t57=t53+t19;
int_v_list220[22]=t57;
t19=t136*t57;
t53=t19+t23;
int_v_list320[34]=t53;
t19=t18*t94;
t23=t123+t19;
t19=t35*t83;
t66=t19+t23;
t19=t1*t66;
t23=t18*t83;
t83=t129+t23;
t23=t35*t87;
t87=t23+t83;
int_v_list220[21]=t87;
t23=t136*t87;
t83=t23+t19;
int_v_list320[33]=t83;
t19=t18*t49;
t23=t35*t51;
t49=t23+t19;
t19=t15*t49;
t23=t18*t109;
t51=t35*t100;
t94=t51+t23;
t23=t1*t94;
t51=t23+t19;
t19=t18*t100;
t23=t35*t103;
t100=t23+t19;
int_v_list220[20]=t100;
t19=t136*t100;
t23=t19+t51;
int_v_list320[32]=t23;
t19=t18*t79;
t51=t4+t19;
t4=t35*t81;
t19=t4+t51;
t4=t2*t19;
t51=t18*t127;
t103=t52+t51;
t51=t35*t116;
t52=t51+t103;
t51=t1*t52;
t103=t51+t4;
t4=t18*t116;
t51=t55+t4;
t4=t35*t119;
t55=t4+t51;
int_v_list220[19]=t55;
t4=t136*t55;
t51=t4+t103;
int_v_list320[31]=t51;
t4=t15*t79;
t79=t18*t125;
t103=t79+t4;
t4=t35*t131;
t79=t4+t103;
t4=t1*t79;
t103=t15*t81;
t81=t18*t131;
t109=t81+t103;
t81=t35*t132;
t103=t81+t109;
int_v_list220[18]=t103;
t81=t136*t103;
t109=t81+t4;
int_v_list320[30]=t109;
t4=t18*t152;
t81=t110+t4;
t4=t35*t20;
t20=t4+t81;
int_v_list320[29]=t20;
t4=t46+t91;
t46=t18*t34;
t34=t46+t4;
t4=t35*t57;
t46=t4+t34;
int_v_list320[28]=t46;
t4=t134+t17;
t17=t137+t4;
t4=t18*t66;
t34=t4+t17;
t4=t35*t87;
t17=t4+t34;
int_v_list320[27]=t17;
t4=t143+t145;
t34=t18*t94;
t57=t34+t4;
t4=t35*t100;
t34=t4+t57;
int_v_list320[26]=t34;
t4=t2*t49;
t49=t148+t4;
t4=t146+t49;
t49=t18*t52;
t52=t49+t4;
t4=t35*t55;
t49=t4+t52;
int_v_list320[25]=t49;
t4=t15*t19;
t19=t38+t4;
t4=t149+t19;
t19=t18*t79;
t38=t19+t4;
t4=t35*t103;
t19=t4+t38;
int_v_list320[24]=t19;
t4=t1*t26;
t38=t136*t28;
t52=t38+t4;
t4=t21*t52;
t38=t1*t28;
t55=t136*t31;
t57=t55+t38;
t38=t14*t57;
t55=t38+t4;
t4=t24+t29;
t24=t1*t7;
t29=t136*t26;
t38=t29+t24;
t24=t1*t38;
t29=t24+t4;
t24=t136*t52;
t38=t24+t29;
t24=t1*t38;
t29=t24+t55;
t24=t5+t33;
t5=t1*t52;
t33=t5+t24;
t5=t136*t57;
t38=t5+t33;
int_v_list220[17]=t38;
t5=t136*t38;
t33=t5+t29;
int_v_list320[23]=t33;
t5=t1*t60;
t29=t2*t9;
t38=t29+t5;
t5=t136*t56;
t52=t5+t38;
t5=t21*t52;
t38=t11+t8;
t8=t1*t16;
t11=t136*t9;
t55=t11+t8;
t8=t1*t55;
t11=t8+t38;
t8=t1*t9;
t57=t136*t13;
t66=t57+t8;
t8=t136*t66;
t57=t8+t11;
t8=t2*t57;
t11=t8+t5;
t5=t1*t56;
t8=t2*t13;
t57=t8+t5;
t5=t136*t58;
t79=t5+t57;
t5=t14*t79;
t57=t5+t11;
t5=t2*t55;
t11=t54+t5;
t5=t61+t11;
t11=t1*t65;
t55=t2*t16;
t81=t55+t11;
t11=t136*t60;
t87=t11+t81;
t11=t1*t87;
t81=t11+t5;
t5=t136*t52;
t11=t5+t81;
t5=t1*t11;
t11=t5+t57;
t5=t2*t66;
t57=t62+t5;
t5=t68+t57;
t57=t1*t52;
t52=t57+t5;
t5=t136*t79;
t57=t5+t52;
int_v_list220[16]=t57;
t5=t136*t57;
t52=t5+t11;
int_v_list320[22]=t52;
t5=t1*t89;
t11=t136*t86;
t57=t11+t5;
t5=t21*t57;
t11=t1*t86;
t66=t136*t32;
t79=t66+t11;
t11=t14*t79;
t66=t11+t5;
t5=t90+t84;
t11=t1*t93;
t81=t136*t89;
t87=t81+t11;
t11=t1*t87;
t81=t11+t5;
t5=t136*t57;
t11=t5+t81;
t5=t1*t11;
t11=t5+t66;
t5=t96+t85;
t66=t1*t57;
t57=t66+t5;
t5=t136*t79;
t66=t5+t57;
int_v_list220[15]=t66;
t5=t136*t66;
t57=t5+t11;
int_v_list320[21]=t57;
t5=t1*int_v_list003[0];
t11=t136*int_v_list002[0];
t66=t11+t5;
t5=t2*t66;
t11=t36+t5;
t5=t42+t11;
t11=t1*t48;
t36=t10+t11;
t11=t136*t43;
t42=t11+t36;
t11=t1*t42;
t36=t11+t5;
t5=t1*t43;
t11=t12+t5;
t5=t136*t45;
t66=t5+t11;
t5=t136*t66;
t11=t5+t36;
t5=t15*t11;
t11=t15*t43;
t36=t1*t99;
t79=t36+t11;
t11=t136*t101;
t36=t11+t79;
t11=t21*t36;
t79=t11+t5;
t5=t15*t45;
t11=t1*t101;
t81=t11+t5;
t5=t136*t104;
t11=t5+t81;
t5=t14*t11;
t81=t5+t79;
t5=t15*t42;
t42=t92+t5;
t5=t95+t42;
t42=t15*t48;
t79=t1*t108;
t87=t79+t42;
t42=t136*t99;
t79=t42+t87;
t42=t1*t79;
t79=t42+t5;
t5=t136*t36;
t42=t5+t79;
t5=t1*t42;
t42=t5+t81;
t5=t15*t66;
t66=t102+t5;
t5=t106+t66;
t66=t1*t36;
t36=t66+t5;
t5=t136*t11;
t11=t5+t36;
int_v_list220[14]=t11;
t5=t136*t11;
t11=t5+t42;
int_v_list320[20]=t11;
t5=t1*t78;
t36=t136*t73;
t42=t36+t5;
t5=t1*t42;
t36=t74+t5;
t5=t1*t73;
t66=t136*t75;
t74=t66+t5;
t5=t136*t74;
t66=t5+t36;
t5=t2*t66;
t36=t1*t115;
t66=t2*t73;
t79=t66+t36;
t36=t136*t117;
t66=t36+t79;
t36=t21*t66;
t79=t36+t5;
t5=t1*t117;
t36=t77+t5;
t5=t136*t120;
t77=t5+t36;
t5=t14*t77;
t36=t5+t79;
t5=t2*t42;
t42=t107+t5;
t5=t112+t42;
t42=t1*t126;
t79=t88+t42;
t42=t136*t115;
t81=t42+t79;
t42=t1*t81;
t79=t42+t5;
t5=t136*t66;
t42=t5+t79;
t5=t1*t42;
t42=t5+t36;
t5=t2*t74;
t36=t118+t5;
t5=t122+t36;
t36=t1*t66;
t66=t36+t5;
t5=t136*t77;
t36=t5+t66;
int_v_list220[13]=t36;
t5=t136*t36;
t36=t5+t42;
int_v_list320[19]=t36;
t5=t1*t124;
t42=t136*t128;
t66=t42+t5;
t5=t21*t66;
t42=t1*t128;
t74=t136*t121;
t77=t74+t42;
t42=t14*t77;
t74=t42+t5;
t5=t1*t71;
t42=t136*t124;
t79=t42+t5;
t5=t1*t79;
t42=t133+t5;
t5=t136*t66;
t79=t5+t42;
t5=t1*t79;
t42=t5+t74;
t5=t1*t66;
t66=t135+t5;
t5=t136*t77;
t74=t5+t66;
int_v_list220[12]=t74;
t5=t136*t74;
t66=t5+t42;
int_v_list320[18]=t66;
t5=t18*t26;
t42=t35*t28;
t74=t42+t5;
t5=t6*t74;
t42=t18*t28;
t28=t35*t31;
t31=t28+t42;
t28=int_v_oo2zeta12*t31;
t42=t28+t5;
t5=t18*t7;
t7=t35*t26;
t26=t7+t5;
t5=t1*t26;
t7=t136*t74;
t28=t7+t5;
t5=t1*t28;
t7=t5+t42;
t5=t1*t74;
t28=t136*t31;
t42=t28+t5;
int_v_list220[11]=t42;
t5=t136*t42;
t28=t5+t7;
int_v_list320[17]=t28;
t5=t18*t60;
t7=t35*t56;
t42=t7+t5;
t5=t6*t42;
t7=t18*t16;
t16=t35*t9;
t77=t16+t7;
t7=t1*t77;
t16=t18*t9;
t9=t35*t13;
t13=t9+t16;
t9=t136*t13;
t16=t9+t7;
t7=t2*t16;
t9=t7+t5;
t5=t18*t56;
t7=t35*t58;
t16=t7+t5;
t5=int_v_oo2zeta12*t16;
t7=t5+t9;
t5=t18*t65;
t9=t35*t60;
t56=t9+t5;
t5=t1*t56;
t9=t2*t77;
t58=t9+t5;
t5=t136*t42;
t60=t5+t58;
t5=t1*t60;
t58=t5+t7;
t5=t1*t42;
t7=t2*t13;
t60=t7+t5;
t5=t136*t16;
t65=t5+t60;
int_v_list220[10]=t65;
t5=t136*t65;
t60=t5+t58;
int_v_list320[16]=t60;
t5=t18*t89;
t58=t29+t5;
t5=t35*t86;
t29=t5+t58;
t5=t6*t29;
t58=t18*t86;
t65=t8+t58;
t8=t35*t32;
t32=t8+t65;
t8=int_v_oo2zeta12*t32;
t58=t8+t5;
t5=t18*t93;
t8=t55+t5;
t5=t35*t89;
t55=t5+t8;
t5=t1*t55;
t8=t136*t29;
t65=t8+t5;
t5=t1*t65;
t8=t5+t58;
t5=t1*t29;
t58=t136*t32;
t65=t58+t5;
int_v_list220[9]=t65;
t5=t136*t65;
t58=t5+t8;
int_v_list320[15]=t58;
t5=t18*t48;
t8=t35*t43;
t48=t8+t5;
t5=t1*t48;
t8=t18*int_v_list003[0];
t65=t35*int_v_list002[0];
t79=t65+t8;
t8=t2*t79;
t65=t8+t5;
t5=t18*t43;
t43=t35*t45;
t45=t43+t5;
t5=t136*t45;
t43=t5+t65;
t5=t15*t43;
t43=t18*t99;
t65=t35*t101;
t79=t65+t43;
t43=t6*t79;
t65=t43+t5;
t5=t18*t101;
t43=t35*t104;
t81=t43+t5;
t5=int_v_oo2zeta12*t81;
t43=t5+t65;
t5=t15*t48;
t65=t18*t108;
t86=t35*t99;
t87=t86+t65;
t65=t1*t87;
t86=t65+t5;
t5=t136*t79;
t65=t5+t86;
t5=t1*t65;
t65=t5+t43;
t5=t15*t45;
t43=t1*t79;
t86=t43+t5;
t5=t136*t81;
t43=t5+t86;
int_v_list220[8]=t43;
t5=t136*t43;
t43=t5+t65;
int_v_list320[14]=t43;
t5=t18*t78;
t65=t10+t5;
t5=t35*t73;
t10=t5+t65;
t5=t1*t10;
t65=t18*t73;
t86=t12+t65;
t12=t35*t75;
t65=t12+t86;
t12=t136*t65;
t86=t12+t5;
t5=t2*t86;
t12=t22*t10;
t22=t41*t65;
t41=t22+t12;
t12=t6*t41;
t22=t12+t5;
t5=t18*t117;
t12=t47+t5;
t5=t35*t120;
t47=t5+t12;
t5=int_v_oo2zeta12*t47;
t12=t5+t22;
t5=t2*t10;
t22=t18*t126;
t86=t59+t22;
t22=t35*t115;
t59=t22+t86;
t22=t1*t59;
t86=t22+t5;
t5=t136*t41;
t22=t5+t86;
t5=t1*t22;
t22=t5+t12;
t5=t2*t65;
t12=t1*t41;
t86=t12+t5;
t5=t136*t47;
t12=t5+t86;
int_v_list220[7]=t12;
t5=t136*t12;
t12=t5+t22;
int_v_list320[13]=t12;
t5=t15*t73;
t22=t18*t124;
t73=t22+t5;
t5=t35*t128;
t22=t5+t73;
t5=t6*t22;
t6=t15*t75;
t73=t18*t128;
t75=t73+t6;
t6=t35*t121;
t73=t6+t75;
t6=int_v_oo2zeta12*t73;
t75=t6+t5;
t5=t15*t78;
t6=t18*t71;
t71=t6+t5;
t5=t35*t124;
t6=t5+t71;
t5=t1*t6;
t71=t136*t22;
t78=t71+t5;
t5=t1*t78;
t71=t5+t75;
t5=t1*t22;
t75=t136*t73;
t78=t75+t5;
int_v_list220[6]=t78;
t5=t136*t78;
t75=t5+t71;
int_v_list320[12]=t75;
t5=t18*t26;
t26=t4+t5;
t4=t35*t74;
t5=t4+t26;
t4=t1*t5;
t26=t18*t74;
t71=t24+t26;
t24=t35*t31;
t26=t24+t71;
int_v_list220[5]=t26;
t24=t136*t26;
t71=t24+t4;
int_v_list320[11]=t71;
t4=t61+t54;
t24=t18*t56;
t54=t24+t4;
t4=t35*t42;
t24=t4+t54;
t4=t1*t24;
t54=t18*t77;
t56=t38+t54;
t38=t35*t13;
t13=t38+t56;
t38=t2*t13;
t13=t38+t4;
t4=t68+t62;
t54=t18*t42;
t56=t54+t4;
t4=t35*t16;
t54=t4+t56;
int_v_list220[4]=t54;
t4=t136*t54;
t56=t4+t13;
int_v_list320[10]=t56;
t4=t84+t9;
t9=t90+t4;
t4=t18*t55;
t13=t4+t9;
t4=t35*t29;
t9=t4+t13;
t4=t1*t9;
t13=t85+t7;
t7=t96+t13;
t13=t18*t29;
t55=t13+t7;
t7=t35*t32;
t13=t7+t55;
int_v_list220[3]=t13;
t7=t136*t13;
t55=t7+t4;
int_v_list320[9]=t55;
t4=t18*t48;
t7=t44+t4;
t4=t35*t45;
t44=t4+t7;
t4=t15*t44;
t7=t18*t87;
t61=t105+t7;
t7=t35*t79;
t62=t7+t61;
t7=t1*t62;
t61=t7+t4;
t4=t18*t79;
t7=t111+t4;
t4=t35*t81;
t68=t4+t7;
int_v_list220[2]=t68;
t4=t136*t68;
t7=t4+t61;
int_v_list320[8]=t7;
t4=t67+t8;
t8=t72+t4;
t4=t18*t10;
t61=t4+t8;
t4=t35*t65;
t8=t4+t61;
t4=t2*t8;
t61=t2*t48;
t48=t107+t61;
t61=t112+t48;
t48=t18*t59;
t59=t48+t61;
t48=t35*t41;
t61=t48+t59;
t48=t1*t61;
t59=t48+t4;
t4=t2*t45;
t45=t118+t4;
t4=t122+t45;
t45=t18*t41;
t48=t45+t4;
t4=t35*t47;
t45=t4+t48;
int_v_list220[1]=t45;
t4=t136*t45;
t48=t4+t59;
int_v_list320[7]=t48;
t4=t15*t10;
t10=t25+t4;
t4=t27+t10;
t10=t18*t6;
t6=t10+t4;
t4=t35*t22;
t10=t4+t6;
t4=t1*t10;
t1=t15*t65;
t6=t30+t1;
t1=t37+t6;
t6=t18*t22;
t25=t6+t1;
t1=t35*t73;
t6=t1+t25;
int_v_list220[0]=t6;
t1=t136*t6;
t25=t1+t4;
int_v_list320[6]=t25;
t1=t21*t74;
t4=t14*t31;
t27=t4+t1;
t1=t18*t5;
t4=t1+t27;
t1=t35*t26;
t5=t1+t4;
int_v_list320[5]=t5;
t1=t21*t42;
t4=t14*t16;
t16=t4+t1;
t1=t18*t24;
t4=t1+t16;
t1=t35*t54;
t16=t1+t4;
int_v_list320[4]=t16;
t1=t21*t29;
t4=t38+t1;
t1=t14*t32;
t24=t1+t4;
t1=t18*t9;
t4=t1+t24;
t1=t35*t13;
t9=t1+t4;
int_v_list320[3]=t9;
t1=t21*t79;
t4=t14*t81;
t13=t4+t1;
t1=t18*t62;
t4=t1+t13;
t1=t35*t68;
t13=t1+t4;
int_v_list320[2]=t13;
t1=t21*t41;
t4=t2*t44;
t2=t4+t1;
t1=t14*t47;
t4=t1+t2;
t1=t18*t61;
t2=t1+t4;
t1=t35*t45;
t4=t1+t2;
int_v_list320[1]=t4;
t1=t15*t8;
t2=t21*t22;
t8=t2+t1;
t1=t14*t73;
t2=t1+t8;
t1=t18*t10;
t8=t1+t2;
t1=t35*t6;
t2=t1+t8;
int_v_list320[0]=t2;
return 1;}
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i2322AB.cc����������������������������������������������������0000644�0013352�0000144�00000037566�07713556646�020354� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i2322eAB(){
/* the cost is 811 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
double t125;
double t126;
double t127;
double t128;
double t129;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=0.5*int_v_ooze;
t4=t3*t2;
t2=int_v_W0-int_v_p340;
t5=t2*int_v_list003[0];
t6=int_v_p340-int_v_r30;
double*restrictxx int_v_list002=int_v_list00[2];
t7=t6*int_v_list002[0];
t8=t7+t5;
t5=int_v_zeta34*int_v_ooze;
t7=int_v_oo2zeta12*t5;
t5=(-1)*t7;
t7=t5*t8;
t9=t7+t4;
t10=t2*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t11=t6*int_v_list001[0];
t12=t11+t10;
t10=int_v_oo2zeta12*t12;
t11=t10+t9;
t9=t3*int_v_list003[0];
double*restrictxx int_v_list004=int_v_list00[4];
t13=t2*int_v_list004[0];
t14=t6*int_v_list003[0];
t15=t14+t13;
t13=t1*t15;
t14=t13+t9;
t13=t1*t14;
t16=t13+t11;
t11=int_v_ooze*2;
t13=0.5*t11;
t17=t13*t16;
t18=t13*t8;
t19=int_v_zeta12*int_v_ooze;
t20=int_v_oo2zeta34*t19;
t19=t20*(-1);
t20=t19*int_v_list003[0];
t21=int_v_oo2zeta34*int_v_list002[0];
t22=t21+t20;
t20=t2*t15;
t21=t20+t22;
t20=t6*t8;
t23=t20+t21;
t20=t1*t23;
t21=t20+t18;
t18=int_v_zeta34*t11;
t11=int_v_oo2zeta12*t18;
t18=(-1)*t11;
t11=t18*t21;
t20=t11+t17;
t11=t13*t12;
t17=t19*int_v_list002[0];
t24=int_v_oo2zeta34*int_v_list001[0];
t25=t24+t17;
t17=t2*t8;
t24=t17+t25;
t17=t6*t12;
t26=t17+t24;
t17=t1*t26;
t24=t17+t11;
t11=int_v_oo2zeta12*2;
t17=t11*t24;
t27=t17+t20;
t17=t13*t14;
t20=t5*t23;
t28=t20+t17;
t17=int_v_oo2zeta12*t26;
t29=t17+t28;
t28=t13*t15;
t30=t19*int_v_list004[0];
t31=int_v_oo2zeta34*int_v_list003[0];
t32=t31+t30;
double*restrictxx int_v_list005=int_v_list00[5];
t30=t2*int_v_list005[0];
t31=t6*int_v_list004[0];
t33=t31+t30;
t30=t2*t33;
t31=t30+t32;
t30=t6*t15;
t34=t30+t31;
t30=t1*t34;
t31=t30+t28;
t28=t1*t31;
t30=t28+t29;
t28=t1*t30;
t29=t28+t27;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list32=int_v_list3[2];
double*restrictxx int_v_list320=int_v_list32[0];
int_v_list320[59]=t29;
t27=int_v_W2-int_v_p342;
t28=t27*int_v_list003[0];
t35=int_v_p342-int_v_r32;
t36=t35*int_v_list002[0];
t37=t36+t28;
t28=t5*t37;
t36=t27*int_v_list002[0];
t38=t35*int_v_list001[0];
t39=t38+t36;
t36=int_v_oo2zeta12*t39;
t38=t36+t28;
t40=t27*int_v_list004[0];
t41=t35*int_v_list003[0];
t42=t41+t40;
t40=t1*t42;
t41=t1*t40;
t43=t41+t38;
t41=t3*t43;
t44=t3*t37;
t45=t27*t15;
t46=t35*t8;
t47=t46+t45;
t45=t1*t47;
t46=t45+t44;
t45=t18*t46;
t48=t45+t41;
t45=t3*t39;
t49=t27*t8;
t50=t35*t12;
t51=t50+t49;
t49=t1*t51;
t50=t49+t45;
t49=t11*t50;
t52=t49+t48;
t48=t3*t40;
t49=t5*t47;
t53=t49+t48;
t54=int_v_oo2zeta12*t51;
t55=t54+t53;
t53=t3*t42;
t56=t27*t33;
t57=t35*t15;
t58=t57+t56;
t56=t1*t58;
t57=t56+t53;
t56=t1*t57;
t59=t56+t55;
t55=t1*t59;
t56=t55+t52;
int_v_list320[58]=t56;
t52=int_v_W1-int_v_p341;
t55=t52*int_v_list003[0];
t60=int_v_p341-int_v_r31;
t61=t60*int_v_list002[0];
t62=t61+t55;
t55=t5*t62;
t61=t52*int_v_list002[0];
t63=t60*int_v_list001[0];
t64=t63+t61;
t61=int_v_oo2zeta12*t64;
t63=t61+t55;
t65=t52*int_v_list004[0];
t66=t60*int_v_list003[0];
t67=t66+t65;
t65=t1*t67;
t66=t1*t65;
t68=t66+t63;
t66=t3*t68;
t69=t3*t62;
t70=t52*t15;
t71=t60*t8;
t72=t71+t70;
t70=t1*t72;
t71=t70+t69;
t70=t18*t71;
t73=t70+t66;
t70=t3*t64;
t74=t52*t8;
t75=t60*t12;
t76=t75+t74;
t74=t1*t76;
t75=t74+t70;
t74=t11*t75;
t77=t74+t73;
t73=t3*t65;
t74=t5*t72;
t78=t74+t73;
t79=int_v_oo2zeta12*t76;
t80=t79+t78;
t78=t3*t67;
t81=t52*t33;
t33=t60*t15;
t82=t33+t81;
t33=t1*t82;
t81=t33+t78;
t33=t1*t81;
t83=t33+t80;
t33=t1*t83;
t80=t33+t77;
int_v_list320[57]=t80;
t33=t27*t42;
t77=t22+t33;
t33=t35*t37;
t84=t33+t77;
t33=t1*t84;
t77=t18*t33;
t85=t27*t37;
t86=t25+t85;
t85=t35*t39;
t87=t85+t86;
t85=t1*t87;
t86=t11*t85;
t88=t86+t77;
t77=t5*t84;
t86=int_v_oo2zeta12*t87;
t89=t86+t77;
t90=t27*int_v_list005[0];
t91=t35*int_v_list004[0];
t92=t91+t90;
t90=t27*t92;
t91=t32+t90;
t90=t35*t42;
t92=t90+t91;
t90=t1*t92;
t91=t1*t90;
t93=t91+t89;
t91=t1*t93;
t94=t91+t88;
int_v_list320[56]=t94;
t88=t27*t67;
t91=t35*t62;
t95=t91+t88;
t88=t1*t95;
t91=t18*t88;
t96=t27*t62;
t97=t35*t64;
t98=t97+t96;
t96=t1*t98;
t97=t11*t96;
t99=t97+t91;
t91=t5*t95;
t97=int_v_oo2zeta12*t98;
t100=t97+t91;
t101=t52*int_v_list005[0];
t102=t60*int_v_list004[0];
t103=t102+t101;
t101=t27*t103;
t102=t35*t67;
t104=t102+t101;
t101=t1*t104;
t102=t1*t101;
t105=t102+t100;
t100=t1*t105;
t102=t100+t99;
int_v_list320[55]=t102;
t99=t52*t67;
t100=t22+t99;
t22=t60*t62;
t99=t22+t100;
t22=t1*t99;
t100=t18*t22;
t106=t52*t62;
t107=t25+t106;
t25=t60*t64;
t106=t25+t107;
t25=t1*t106;
t107=t11*t25;
t108=t107+t100;
t100=t5*t99;
t107=int_v_oo2zeta12*t106;
t109=t107+t100;
t110=t52*t103;
t103=t32+t110;
t32=t60*t67;
t110=t32+t103;
t32=t1*t110;
t103=t1*t32;
t111=t103+t109;
t103=t1*t111;
t112=t103+t108;
int_v_list320[54]=t112;
t103=int_v_W2-int_v_p122;
t108=t103*t30;
int_v_list320[53]=t108;
t113=t3*t16;
t16=t103*t59;
t114=t16+t113;
int_v_list320[52]=t114;
t16=t103*t83;
int_v_list320[51]=t16;
t115=t13*t43;
t43=t103*t93;
t116=t43+t115;
int_v_list320[50]=t116;
t43=t103*t105;
t115=t66+t43;
int_v_list320[49]=t115;
t43=t103*t111;
int_v_list320[48]=t43;
t66=int_v_W1-int_v_p121;
t117=t30*t66;
int_v_list320[47]=t117;
t30=t66*t59;
int_v_list320[46]=t30;
t59=t66*t83;
t83=t113+t59;
int_v_list320[45]=t83;
t59=t66*t93;
int_v_list320[44]=t59;
t93=t66*t105;
t105=t41+t93;
int_v_list320[43]=t105;
t41=t13*t68;
t68=t66*t111;
t93=t68+t41;
int_v_list320[42]=t93;
t41=t5*t21;
t68=int_v_oo2zeta12*t24;
t24=t68+t41;
t41=t103*t31;
t68=t103*t41;
t41=t68+t24;
int_v_list320[41]=t41;
t68=t103*t14;
t111=t3*t68;
t68=t5*t46;
t113=t68+t111;
t111=int_v_oo2zeta12*t50;
t50=t111+t113;
t113=t3*t14;
t118=t103*t57;
t119=t118+t113;
t118=t103*t119;
t119=t118+t50;
int_v_list320[40]=t119;
t50=t5*t71;
t118=int_v_oo2zeta12*t75;
t75=t118+t50;
t120=t103*t81;
t121=t103*t120;
t120=t121+t75;
int_v_list320[39]=t120;
t75=t103*t40;
t121=t4+t75;
t75=t13*t121;
t121=t5*t33;
t122=t121+t75;
t75=int_v_oo2zeta12*t85;
t85=t75+t122;
t122=t13*t40;
t123=t103*t90;
t124=t123+t122;
t122=t103*t124;
t123=t122+t85;
int_v_list320[38]=t123;
t85=t103*t65;
t122=t3*t85;
t85=t5*t88;
t124=t85+t122;
t122=int_v_oo2zeta12*t96;
t96=t122+t124;
t124=t103*t101;
t125=t73+t124;
t73=t103*t125;
t124=t73+t96;
int_v_list320[37]=t124;
t73=t5*t22;
t96=int_v_oo2zeta12*t25;
t25=t96+t73;
t125=t103*t32;
t126=t103*t125;
t125=t126+t25;
int_v_list320[36]=t125;
t25=t66*t31;
t31=t103*t25;
int_v_list320[35]=t31;
t126=t66*t14;
t14=t3*t126;
t126=t66*t57;
t57=t103*t126;
t127=t57+t14;
int_v_list320[34]=t127;
t57=t66*t81;
t81=t113+t57;
t57=t103*t81;
int_v_list320[33]=t57;
t113=t66*t40;
t40=t13*t113;
t128=t66*t90;
t90=t103*t128;
t129=t90+t40;
int_v_list320[32]=t129;
t40=t66*t65;
t90=t4+t40;
t4=t3*t90;
t40=t66*t101;
t101=t48+t40;
t40=t103*t101;
t48=t40+t4;
int_v_list320[31]=t48;
t4=t13*t65;
t40=t66*t32;
t32=t40+t4;
t4=t103*t32;
int_v_list320[30]=t4;
t40=t66*t25;
t25=t24+t40;
int_v_list320[29]=t25;
t24=t111+t68;
t40=t66*t126;
t65=t40+t24;
int_v_list320[28]=t65;
t24=t50+t14;
t14=t118+t24;
t24=t66*t81;
t40=t24+t14;
int_v_list320[27]=t40;
t14=t75+t121;
t24=t66*t128;
t50=t24+t14;
int_v_list320[26]=t50;
t14=t3*t113;
t24=t85+t14;
t14=t122+t24;
t24=t66*t101;
t68=t24+t14;
int_v_list320[25]=t68;
t14=t13*t90;
t24=t73+t14;
t14=t96+t24;
t24=t66*t32;
t32=t24+t14;
int_v_list320[24]=t32;
t14=t103*t23;
t24=t18*t14;
t73=t103*t26;
t75=t11*t73;
t73=t75+t24;
t24=t17+t20;
t17=t103*t34;
t20=t103*t17;
t17=t20+t24;
t20=t103*t17;
t17=t20+t73;
int_v_list320[23]=t17;
t20=t103*t47;
t73=t3*t8;
t75=t73+t20;
t20=t18*t75;
t81=t10+t7;
t7=t103*t15;
t10=t103*t7;
t85=t10+t81;
t10=t3*t85;
t85=t10+t20;
t10=t103*t51;
t20=t3*t12;
t90=t20+t10;
t10=t11*t90;
t90=t10+t85;
t10=t3*t7;
t7=t49+t10;
t10=t54+t7;
t7=t103*t58;
t85=t3*t15;
t96=t85+t7;
t7=t103*t96;
t96=t7+t10;
t7=t103*t96;
t10=t7+t90;
int_v_list320[22]=t10;
t7=t103*t72;
t90=t18*t7;
t96=t103*t76;
t101=t11*t96;
t96=t101+t90;
t90=t79+t74;
t101=t103*t82;
t111=t103*t101;
t101=t111+t90;
t90=t103*t101;
t101=t90+t96;
int_v_list320[21]=t101;
t90=t103*int_v_list003[0];
t96=t3*t90;
t90=t28+t96;
t28=t36+t90;
t36=t103*t42;
t90=t9+t36;
t36=t103*t90;
t96=t36+t28;
t28=t13*t96;
t36=t13*t37;
t96=t103*t84;
t111=t96+t36;
t36=t18*t111;
t96=t36+t28;
t28=t13*t39;
t36=t103*t87;
t113=t36+t28;
t28=t11*t113;
t36=t28+t96;
t28=t13*t90;
t90=t77+t28;
t28=t86+t90;
t77=t13*t42;
t86=t103*t92;
t90=t86+t77;
t77=t103*t90;
t86=t77+t28;
t28=t103*t86;
t77=t28+t36;
int_v_list320[20]=t77;
t28=t103*t67;
t36=t103*t28;
t86=t63+t36;
t36=t3*t86;
t63=t103*t95;
t86=t69+t63;
t63=t18*t86;
t69=t63+t36;
t36=t103*t98;
t63=t70+t36;
t36=t11*t63;
t63=t36+t69;
t36=t3*t28;
t28=t91+t36;
t36=t97+t28;
t28=t103*t104;
t69=t78+t28;
t28=t103*t69;
t69=t28+t36;
t28=t103*t69;
t36=t28+t63;
int_v_list320[19]=t36;
t28=t103*t99;
t63=t18*t28;
t69=t103*t106;
t70=t11*t69;
t69=t70+t63;
t63=t103*t110;
t70=t103*t63;
t63=t109+t70;
t70=t103*t63;
t63=t70+t69;
int_v_list320[18]=t63;
t69=t66*t23;
t23=t5*t69;
t70=t66*t26;
t78=int_v_oo2zeta12*t70;
t90=t78+t23;
t23=t66*t34;
t34=t103*t23;
t78=t103*t34;
t34=t78+t90;
int_v_list320[17]=t34;
t78=t66*t47;
t47=t5*t78;
t90=t66*t15;
t15=t103*t90;
t96=t3*t15;
t15=t96+t47;
t47=t66*t51;
t96=int_v_oo2zeta12*t47;
t109=t96+t15;
t15=t66*t58;
t58=t103*t15;
t96=t3*t90;
t113=t96+t58;
t58=t103*t113;
t113=t58+t109;
int_v_list320[16]=t113;
t58=t66*t72;
t72=t73+t58;
t58=t5*t72;
t73=t66*t76;
t109=t20+t73;
t20=int_v_oo2zeta12*t109;
t73=t20+t58;
t20=t66*t82;
t58=t85+t20;
t20=t103*t58;
t82=t103*t20;
t20=t82+t73;
int_v_list320[15]=t20;
t73=t66*t42;
t42=t103*t73;
t82=t66*int_v_list003[0];
t85=t3*t82;
t82=t85+t42;
t42=t13*t82;
t82=t66*t84;
t84=t5*t82;
t118=t84+t42;
t42=t66*t87;
t84=int_v_oo2zeta12*t42;
t121=t84+t118;
t84=t13*t73;
t118=t66*t92;
t92=t103*t118;
t122=t92+t84;
t84=t103*t122;
t92=t84+t121;
int_v_list320[14]=t92;
t84=t66*t67;
t121=t9+t84;
t9=t103*t121;
t84=t3*t9;
t9=t66*t95;
t95=t44+t9;
t9=t5*t95;
t44=t9+t84;
t9=t66*t98;
t84=t45+t9;
t9=int_v_oo2zeta12*t84;
t45=t9+t44;
t9=t3*t121;
t44=t66*t104;
t104=t53+t44;
t44=t103*t104;
t53=t44+t9;
t9=t103*t53;
t44=t9+t45;
int_v_list320[13]=t44;
t9=t13*t62;
t45=t66*t99;
t53=t45+t9;
t9=t5*t53;
t45=t13*t64;
t99=t66*t106;
t122=t99+t45;
t45=int_v_oo2zeta12*t122;
t99=t45+t9;
t9=t13*t67;
t45=t66*t110;
t67=t45+t9;
t9=t103*t67;
t45=t103*t9;
t9=t45+t99;
int_v_list320[12]=t9;
t45=t66*t23;
t23=t24+t45;
t24=t103*t23;
int_v_list320[11]=t24;
t45=t54+t49;
t49=t66*t15;
t15=t49+t45;
t45=t103*t15;
t49=t66*t90;
t54=t81+t49;
t49=t3*t54;
t54=t49+t45;
int_v_list320[10]=t54;
t45=t74+t96;
t74=t79+t45;
t45=t66*t58;
t58=t45+t74;
t45=t103*t58;
int_v_list320[9]=t45;
t74=t66*t73;
t79=t38+t74;
t38=t13*t79;
t74=t66*t118;
t81=t89+t74;
t74=t103*t81;
t89=t74+t38;
int_v_list320[8]=t89;
t38=t55+t85;
t55=t61+t38;
t38=t66*t121;
t61=t38+t55;
t38=t3*t61;
t55=t3*t73;
t73=t91+t55;
t55=t97+t73;
t73=t66*t104;
t74=t73+t55;
t55=t103*t74;
t73=t55+t38;
int_v_list320[7]=t73;
t38=t13*t121;
t55=t100+t38;
t38=t107+t55;
t55=t66*t67;
t67=t55+t38;
t38=t103*t67;
int_v_list320[6]=t38;
t55=t18*t69;
t85=t11*t70;
t70=t85+t55;
t55=t66*t23;
t23=t55+t70;
int_v_list320[5]=t23;
t55=t18*t78;
t70=t11*t47;
t47=t70+t55;
t55=t66*t15;
t15=t55+t47;
int_v_list320[4]=t15;
t47=t18*t72;
t55=t49+t47;
t47=t11*t109;
t49=t47+t55;
t47=t66*t58;
t55=t47+t49;
int_v_list320[3]=t55;
t47=t18*t82;
t49=t11*t42;
t42=t49+t47;
t47=t66*t81;
t49=t47+t42;
int_v_list320[2]=t49;
t42=t18*t95;
t47=t3*t79;
t58=t47+t42;
t42=t11*t84;
t47=t42+t58;
t42=t66*t74;
t58=t42+t47;
int_v_list320[1]=t58;
t42=t13*t61;
t47=t18*t53;
t18=t47+t42;
t42=t11*t122;
t11=t42+t18;
t18=t66*t67;
t42=t18+t11;
int_v_list320[0]=t42;
t11=t3*int_v_list002[0];
t18=t1*t8;
t47=t18+t11;
t18=t13*t47;
t61=t5*t26;
t26=t61+t18;
t18=t19*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t19=int_v_oo2zeta34*int_v_list000[0];
t67=t19+t18;
t18=t2*t12;
t19=t18+t67;
t18=t2*int_v_list001[0];
t2=t6*int_v_list000[0];
t70=t2+t18;
t2=t6*t70;
t6=t2+t19;
t2=int_v_oo2zeta12*t6;
t6=t2+t26;
t18=t1*t21;
t19=t18+t6;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list22=int_v_list2[2];
double*restrictxx int_v_list220=int_v_list22[0];
int_v_list220[35]=t19;
t6=t1*t37;
t18=t3*t6;
t26=t5*t51;
t51=t26+t18;
t74=t27*t12;
t79=t35*t70;
t81=t79+t74;
t74=int_v_oo2zeta12*t81;
t79=t74+t51;
t51=t1*t46;
t81=t51+t79;
int_v_list220[34]=t81;
t51=t1*t62;
t79=t3*t51;
t84=t5*t76;
t76=t84+t79;
t85=t52*t12;
t12=t60*t70;
t70=t12+t85;
t12=int_v_oo2zeta12*t70;
t70=t12+t76;
t76=t1*t71;
t85=t76+t70;
int_v_list220[33]=t85;
t70=t5*t87;
t76=t27*t39;
t39=t67+t76;
t76=t27*int_v_list001[0];
t87=t35*int_v_list000[0];
t90=t87+t76;
t76=t35*t90;
t87=t76+t39;
t39=int_v_oo2zeta12*t87;
t76=t39+t70;
t87=t1*t33;
t90=t87+t76;
int_v_list220[32]=t90;
t87=t5*t98;
t91=t27*t64;
t27=t52*int_v_list001[0];
t96=t60*int_v_list000[0];
t97=t96+t27;
t27=t35*t97;
t35=t27+t91;
t27=int_v_oo2zeta12*t35;
t35=t27+t87;
t91=t1*t88;
t96=t91+t35;
int_v_list220[31]=t96;
t35=t5*t106;
t5=t52*t64;
t52=t67+t5;
t5=t60*t97;
t60=t5+t52;
t5=int_v_oo2zeta12*t60;
t52=t5+t35;
t60=t1*t22;
t1=t60+t52;
int_v_list220[30]=t1;
t60=t103*t21;
int_v_list220[29]=t60;
t64=t3*t47;
t47=t103*t46;
t67=t47+t64;
int_v_list220[28]=t67;
t47=t103*t71;
int_v_list220[27]=t47;
t91=t13*t6;
t6=t103*t33;
t97=t6+t91;
int_v_list220[26]=t97;
t6=t103*t88;
t91=t79+t6;
int_v_list220[25]=t91;
t6=t103*t22;
int_v_list220[24]=t6;
t79=t66*t21;
int_v_list220[23]=t79;
t21=t66*t46;
int_v_list220[22]=t21;
t46=t66*t71;
t71=t64+t46;
int_v_list220[21]=t71;
t46=t66*t33;
int_v_list220[20]=t46;
t33=t66*t88;
t64=t18+t33;
int_v_list220[19]=t64;
t18=t13*t51;
t33=t66*t22;
t22=t33+t18;
int_v_list220[18]=t22;
t18=t2+t61;
t2=t103*t14;
t14=t2+t18;
int_v_list220[17]=t14;
t2=t103*t8;
t33=t3*t2;
t2=t26+t33;
t33=t74+t2;
t2=t103*t75;
t51=t2+t33;
int_v_list220[16]=t51;
t2=t12+t84;
t33=t103*t7;
t7=t33+t2;
int_v_list220[15]=t7;
t2=t103*t37;
t33=t11+t2;
t2=t13*t33;
t33=t70+t2;
t2=t39+t33;
t33=t103*t111;
t39=t33+t2;
int_v_list220[14]=t39;
t2=t103*t62;
t33=t3*t2;
t2=t87+t33;
t33=t27+t2;
t2=t103*t86;
t61=t2+t33;
int_v_list220[13]=t61;
t2=t103*t28;
t28=t52+t2;
int_v_list220[12]=t28;
t2=t103*t69;
int_v_list220[11]=t2;
t33=t103*t78;
t52=t66*t8;
t8=t3*t52;
t52=t8+t33;
int_v_list220[10]=t52;
t33=t103*t72;
int_v_list220[9]=t33;
t70=t66*t37;
t37=t13*t70;
t75=t103*t82;
t86=t75+t37;
int_v_list220[8]=t86;
t37=t66*t62;
t62=t11+t37;
t11=t3*t62;
t37=t103*t95;
t75=t37+t11;
int_v_list220[7]=t75;
t11=t103*t53;
int_v_list220[6]=t11;
t37=t66*t69;
t69=t18+t37;
int_v_list220[5]=t69;
t18=t74+t26;
t26=t66*t78;
t37=t26+t18;
int_v_list220[4]=t37;
t18=t84+t8;
t8=t12+t18;
t12=t66*t72;
t18=t12+t8;
int_v_list220[3]=t18;
t8=t66*t82;
t12=t76+t8;
int_v_list220[2]=t12;
t8=t3*t70;
t3=t87+t8;
t8=t27+t3;
t3=t66*t95;
t26=t3+t8;
int_v_list220[1]=t26;
t3=t13*t62;
t8=t35+t3;
t3=t5+t8;
t5=t66*t53;
t8=t5+t3;
int_v_list220[0]=t8;
return 1;}
������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i2323.cc������������������������������������������������������0000644�0013352�0000144�00000153152�07713556646�020140� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i2323(){
/* the cost is 3028 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
double t125;
double t126;
double t127;
double t128;
double t129;
double t130;
double t131;
double t132;
double t133;
double t134;
double t135;
double t136;
double t137;
double t138;
double t139;
double t140;
double t141;
double t142;
double t143;
double t144;
double t145;
double t146;
double t147;
double t148;
double t149;
double t150;
double t151;
double t152;
double t153;
double t154;
double t155;
double t156;
double t157;
double t158;
double t159;
double t160;
double t161;
double t162;
double t163;
double t164;
double t165;
double t166;
double t167;
double t168;
double t169;
double t170;
double t171;
double t172;
double t173;
double t174;
double t175;
double t176;
double t177;
double t178;
double t179;
double t180;
double t181;
double t182;
double t183;
double t184;
double t185;
double t186;
double t187;
double t188;
double t189;
double t190;
double t191;
double t192;
double t193;
double t194;
double t195;
double t196;
double t197;
double t198;
double t199;
double t200;
double t201;
double t202;
double t203;
double t204;
double t205;
double t206;
double t207;
double t208;
double t209;
double t210;
double t211;
double t212;
double t213;
double t214;
double t215;
double t216;
double t217;
double t218;
double t219;
double t220;
double t221;
double t222;
double t223;
double t224;
double t225;
double t226;
double t227;
double t228;
double t229;
double t230;
double t231;
double t232;
double t233;
double t234;
double t235;
double t236;
double t237;
double t238;
double t239;
double t240;
double t241;
double t242;
double t243;
double t244;
double t245;
double t246;
double t247;
double t248;
double t249;
double t250;
double t251;
double t252;
double t253;
double t254;
double t255;
double t256;
double t257;
double t258;
double t259;
double t260;
double t261;
double t262;
double t263;
double t264;
double t265;
double t266;
double t267;
double t268;
double t269;
double t270;
double t271;
double t272;
double t273;
double t274;
double t275;
double t276;
double t277;
double t278;
double t279;
double t280;
double t281;
double t282;
double t283;
double t284;
double t285;
double t286;
double t287;
t1=0.5*int_v_ooze;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=int_v_W0-int_v_p340;
double*restrictxx int_v_list004=int_v_list00[4];
t4=t3*int_v_list004[0];
t5=int_v_p340-int_v_r30;
t6=t5*int_v_list003[0];
t7=t6+t4;
t4=int_v_W0-int_v_p120;
t6=t4*t7;
t8=t6+t2;
t6=t3*int_v_list003[0];
double*restrictxx int_v_list002=int_v_list00[2];
t9=t5*int_v_list002[0];
t10=t9+t6;
t6=int_v_p120-int_v_r10;
t9=t6*t10;
t11=t9+t8;
t8=2*int_v_ooze;
t9=t8*0.5;
t12=t9*t11;
t13=int_v_zeta12*int_v_ooze;
t14=int_v_oo2zeta34*t13;
t13=(-1)*t14;
t14=t13*int_v_list003[0];
t15=int_v_oo2zeta34*int_v_list002[0];
t16=t15+t14;
t14=t3*t7;
t15=t14+t16;
t14=t5*t10;
t17=t14+t15;
t14=int_v_zeta34*int_v_ooze;
t15=int_v_oo2zeta12*t14;
t14=(-1)*t15;
t15=t14*t17;
t18=t15+t12;
t12=t13*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t19=int_v_oo2zeta34*int_v_list001[0];
t20=t19+t12;
t12=t3*t10;
t19=t12+t20;
t12=t3*int_v_list002[0];
t21=t5*int_v_list001[0];
t22=t21+t12;
t12=t5*t22;
t21=t12+t19;
t12=int_v_oo2zeta12*t21;
t19=t12+t18;
t18=t9*t7;
t23=t13*int_v_list004[0];
t24=int_v_oo2zeta34*int_v_list003[0];
t25=t24+t23;
double*restrictxx int_v_list005=int_v_list00[5];
t23=t3*int_v_list005[0];
t24=t5*int_v_list004[0];
t26=t24+t23;
t23=t3*t26;
t24=t23+t25;
t23=t5*t7;
t27=t23+t24;
t23=t4*t27;
t24=t23+t18;
t18=t6*t17;
t23=t18+t24;
t18=t4*t23;
t24=t18+t19;
t18=t9*t10;
t19=t4*t17;
t28=t19+t18;
t18=t6*t21;
t19=t18+t28;
t18=t6*t19;
t28=t18+t24;
t18=int_v_ooze*3;
t24=0.5*t18;
t18=t24*t28;
t29=t24*t17;
t30=int_v_zeta12*t8;
t31=int_v_oo2zeta34*t30;
t30=t31*(-1);
t31=t30*t7;
t32=int_v_oo2zeta34*2;
t33=t32*t10;
t34=t33+t31;
t31=t3*t27;
t33=t31+t34;
t31=t5*t17;
t34=t31+t33;
t31=t4*t34;
t33=t31+t29;
t29=t30*t10;
t31=t32*t22;
t35=t31+t29;
t29=t3*t17;
t31=t29+t35;
t29=t5*t21;
t35=t29+t31;
t29=t6*t35;
t31=t29+t33;
t29=int_v_zeta34*t8;
t8=int_v_oo2zeta12*t29;
t29=(-1)*t8;
t8=t29*t31;
t33=t8+t18;
t8=t24*t21;
t18=t4*t35;
t36=t18+t8;
t8=t30*t22;
t18=t3*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t37=t5*int_v_list000[0];
t38=t37+t18;
t18=t32*t38;
t37=t18+t8;
t8=t3*t21;
t18=t8+t37;
t8=t13*int_v_list001[0];
t37=int_v_oo2zeta34*int_v_list000[0];
t39=t37+t8;
t8=t3*t22;
t37=t8+t39;
t8=t5*t38;
t40=t8+t37;
t8=t5*t40;
t37=t8+t18;
t8=t6*t37;
t18=t8+t36;
t8=int_v_oo2zeta12*2;
t36=t8*t18;
t41=t36+t33;
t33=t24*t23;
t36=t14*t34;
t42=t36+t33;
t33=int_v_oo2zeta12*t35;
t43=t33+t42;
t42=t24*t27;
t44=t30*t26;
t45=t32*t7;
t46=t45+t44;
t44=t13*int_v_list005[0];
t45=int_v_oo2zeta34*int_v_list004[0];
t47=t45+t44;
double*restrictxx int_v_list006=int_v_list00[6];
t44=t3*int_v_list006[0];
t45=t5*int_v_list005[0];
t48=t45+t44;
t44=t3*t48;
t45=t44+t47;
t44=t5*t26;
t49=t44+t45;
t44=t3*t49;
t3=t44+t46;
t44=t5*t27;
t5=t44+t3;
t3=t4*t5;
t44=t3+t42;
t3=t6*t34;
t42=t3+t44;
t3=t4*t42;
t44=t3+t43;
t3=t6*t31;
t43=t3+t44;
t3=t4*t43;
t44=t3+t41;
t3=t24*t19;
t41=t14*t35;
t45=t41+t3;
t3=int_v_oo2zeta12*t37;
t46=t3+t45;
t45=t4*t31;
t50=t45+t46;
t45=t6*t18;
t46=t45+t50;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list23=int_v_list2[3];
double*restrictxx int_v_list230=int_v_list23[0];
int_v_list230[59]=t46;
t45=t6*t46;
t50=t45+t44;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list33=int_v_list3[3];
double*restrictxx int_v_list330=int_v_list33[0];
int_v_list330[99]=t50;
t44=int_v_W2-int_v_p342;
t45=t44*int_v_list004[0];
t51=int_v_p342-int_v_r32;
t52=t51*int_v_list003[0];
t53=t52+t45;
t45=t4*t53;
t52=t44*int_v_list003[0];
t54=t51*int_v_list002[0];
t55=t54+t52;
t52=t6*t55;
t54=t52+t45;
t45=t1*t54;
t52=t44*t7;
t56=t51*t10;
t57=t56+t52;
t52=t14*t57;
t56=t52+t45;
t58=t44*t10;
t59=t51*t22;
t60=t59+t58;
t58=int_v_oo2zeta12*t60;
t59=t58+t56;
t56=t1*t53;
t61=t44*t26;
t62=t51*t7;
t63=t62+t61;
t61=t4*t63;
t62=t61+t56;
t61=t6*t57;
t64=t61+t62;
t61=t4*t64;
t62=t61+t59;
t59=t44*t11;
t61=t1*int_v_list002[0];
t65=t4*t10;
t66=t65+t61;
t65=t6*t22;
t67=t65+t66;
t65=t51*t67;
t66=t65+t59;
t59=t6*t66;
t65=t59+t62;
t59=t9*t65;
t62=t44*t23;
t68=t51*t19;
t69=t68+t62;
t62=t29*t69;
t68=t62+t59;
t62=t44*t19;
t70=t9*t22;
t71=t4*t21;
t72=t71+t70;
t70=t6*t40;
t71=t70+t72;
t70=t51*t71;
t72=t70+t62;
t62=t8*t72;
t70=t62+t68;
t62=t9*t64;
t68=t44*t27;
t73=t51*t17;
t74=t73+t68;
t68=t14*t74;
t73=t68+t62;
t75=t44*t17;
t76=t51*t21;
t77=t76+t75;
t75=int_v_oo2zeta12*t77;
t76=t75+t73;
t73=t9*t63;
t78=t44*t49;
t79=t51*t27;
t80=t79+t78;
t78=t4*t80;
t79=t78+t73;
t78=t6*t74;
t81=t78+t79;
t78=t4*t81;
t79=t78+t76;
t76=t6*t69;
t78=t76+t79;
t76=t4*t78;
t79=t76+t70;
t70=t44*t28;
t76=t9*t67;
t82=t14*t21;
t83=t82+t76;
t76=int_v_oo2zeta12*t40;
t84=t76+t83;
t83=t4*t19;
t85=t83+t84;
t83=t6*t71;
t84=t83+t85;
double**restrictxx int_v_list22=int_v_list2[2];
double*restrictxx int_v_list220=int_v_list22[0];
int_v_list220[35]=t84;
t83=t51*t84;
t85=t83+t70;
int_v_list230[58]=t85;
t70=t6*t85;
t83=t70+t79;
int_v_list330[98]=t83;
t70=int_v_W1-int_v_p341;
t79=t70*int_v_list004[0];
t86=int_v_p341-int_v_r31;
t87=t86*int_v_list003[0];
t88=t87+t79;
t79=t4*t88;
t87=t70*int_v_list003[0];
t89=t86*int_v_list002[0];
t90=t89+t87;
t87=t6*t90;
t89=t87+t79;
t79=t1*t89;
t87=t70*t7;
t91=t86*t10;
t92=t91+t87;
t87=t14*t92;
t91=t87+t79;
t93=t70*t10;
t94=t86*t22;
t95=t94+t93;
t93=int_v_oo2zeta12*t95;
t94=t93+t91;
t91=t1*t88;
t96=t70*t26;
t97=t86*t7;
t98=t97+t96;
t96=t4*t98;
t97=t96+t91;
t96=t6*t92;
t99=t96+t97;
t96=t4*t99;
t97=t96+t94;
t94=t70*t11;
t96=t86*t67;
t100=t96+t94;
t94=t6*t100;
t96=t94+t97;
t94=t9*t96;
t97=t70*t23;
t101=t86*t19;
t102=t101+t97;
t97=t29*t102;
t101=t97+t94;
t97=t70*t19;
t103=t86*t71;
t104=t103+t97;
t97=t8*t104;
t103=t97+t101;
t97=t9*t99;
t101=t70*t27;
t105=t86*t17;
t106=t105+t101;
t101=t14*t106;
t105=t101+t97;
t107=t70*t17;
t108=t86*t21;
t109=t108+t107;
t107=int_v_oo2zeta12*t109;
t108=t107+t105;
t105=t9*t98;
t110=t70*t49;
t111=t86*t27;
t112=t111+t110;
t110=t4*t112;
t111=t110+t105;
t110=t6*t106;
t113=t110+t111;
t110=t4*t113;
t111=t110+t108;
t108=t6*t102;
t110=t108+t111;
t108=t4*t110;
t111=t108+t103;
t103=t70*t28;
t108=t86*t84;
t114=t108+t103;
int_v_list230[57]=t114;
t103=t6*t114;
t108=t103+t111;
int_v_list330[97]=t108;
t103=t44*t53;
t111=t16+t103;
t103=t51*t55;
t115=t103+t111;
t103=t14*t115;
t111=t44*t55;
t116=t20+t111;
t111=t44*int_v_list002[0];
t117=t51*int_v_list001[0];
t118=t117+t111;
t111=t51*t118;
t117=t111+t116;
t111=int_v_oo2zeta12*t117;
t116=t111+t103;
t119=t44*int_v_list005[0];
t120=t51*int_v_list004[0];
t121=t120+t119;
t119=t44*t121;
t120=t25+t119;
t119=t51*t53;
t122=t119+t120;
t119=t4*t122;
t120=t6*t115;
t123=t120+t119;
t119=t4*t123;
t120=t119+t116;
t119=t4*t115;
t124=t6*t117;
t125=t124+t119;
t119=t6*t125;
t124=t119+t120;
t119=t1*t124;
t120=t1*t115;
t126=t13*t7;
t127=int_v_oo2zeta34*t10;
t128=t127+t126;
t126=t44*t63;
t127=t126+t128;
t126=t51*t57;
t129=t126+t127;
t126=t4*t129;
t127=t126+t120;
t126=t13*t10;
t130=int_v_oo2zeta34*t22;
t131=t130+t126;
t126=t44*t57;
t130=t126+t131;
t126=t51*t60;
t132=t126+t130;
t126=t6*t132;
t130=t126+t127;
t126=t29*t130;
t127=t126+t119;
t126=t1*t117;
t133=t4*t132;
t134=t133+t126;
t133=t13*t22;
t135=int_v_oo2zeta34*t38;
t136=t135+t133;
t133=t44*t60;
t135=t133+t136;
t133=t44*t22;
t137=t51*t38;
t138=t137+t133;
t133=t51*t138;
t137=t133+t135;
t133=t6*t137;
t135=t133+t134;
t133=t8*t135;
t134=t133+t127;
t127=t1*t123;
t133=t14*t129;
t139=t133+t127;
t140=int_v_oo2zeta12*t132;
t141=t140+t139;
t139=t1*t122;
t142=t13*t26;
t143=int_v_oo2zeta34*t7;
t144=t143+t142;
t142=t44*t48;
t143=t51*t26;
t145=t143+t142;
t142=t44*t145;
t143=t142+t144;
t142=t51*t63;
t145=t142+t143;
t142=t4*t145;
t143=t142+t139;
t142=t6*t129;
t146=t142+t143;
t142=t4*t146;
t143=t142+t141;
t141=t6*t130;
t142=t141+t143;
t141=t4*t142;
t143=t141+t134;
t134=t1*t125;
t141=t14*t132;
t147=t141+t134;
t148=int_v_oo2zeta12*t137;
t149=t148+t147;
t147=t4*t130;
t150=t147+t149;
t147=t6*t135;
t149=t147+t150;
int_v_list230[56]=t149;
t147=t6*t149;
t150=t147+t143;
int_v_list330[96]=t150;
t143=t44*t88;
t147=t51*t90;
t151=t147+t143;
t143=t14*t151;
t147=t44*t90;
t152=t70*int_v_list002[0];
t153=t86*int_v_list001[0];
t154=t153+t152;
t152=t51*t154;
t153=t152+t147;
t147=int_v_oo2zeta12*t153;
t152=t147+t143;
t155=t70*int_v_list005[0];
t156=t86*int_v_list004[0];
t157=t156+t155;
t155=t44*t157;
t156=t51*t88;
t158=t156+t155;
t155=t4*t158;
t156=t6*t151;
t159=t156+t155;
t155=t4*t159;
t156=t155+t152;
t152=t4*t151;
t155=t6*t153;
t160=t155+t152;
t152=t6*t160;
t155=t152+t156;
t152=t1*t155;
t156=t44*t99;
t161=t51*t100;
t162=t161+t156;
t156=t29*t162;
t161=t156+t152;
t152=t44*t100;
t156=t1*t154;
t163=t4*t95;
t164=t163+t156;
t163=t70*t22;
t165=t86*t38;
t38=t165+t163;
t163=t6*t38;
t165=t163+t164;
t163=t51*t165;
t164=t163+t152;
t152=t8*t164;
t163=t152+t161;
t152=t1*t159;
t161=t44*t98;
t166=t51*t92;
t167=t166+t161;
t161=t14*t167;
t166=t161+t152;
t152=t44*t92;
t168=t51*t95;
t169=t168+t152;
t152=int_v_oo2zeta12*t169;
t168=t152+t166;
t166=t1*t158;
t169=t70*t48;
t48=t86*t26;
t26=t48+t169;
t48=t44*t26;
t169=t51*t98;
t170=t169+t48;
t48=t4*t170;
t169=t48+t166;
t48=t6*t167;
t166=t48+t169;
t48=t4*t166;
t169=t48+t168;
t48=t6*t162;
t168=t48+t169;
t48=t4*t168;
t169=t48+t163;
t48=t44*t96;
t163=t4*t90;
t171=t6*t154;
t172=t171+t163;
t163=t1*t172;
t171=t14*t95;
t173=t171+t163;
t174=int_v_oo2zeta12*t38;
t175=t174+t173;
t173=t4*t100;
t176=t173+t175;
t173=t6*t165;
t175=t173+t176;
int_v_list220[33]=t175;
t173=t51*t175;
t176=t173+t48;
int_v_list230[55]=t176;
t48=t6*t176;
t173=t48+t169;
int_v_list330[95]=t173;
t48=t70*t88;
t169=t16+t48;
t16=t86*t90;
t48=t16+t169;
t16=t14*t48;
t169=t70*t90;
t177=t20+t169;
t20=t86*t154;
t169=t20+t177;
t20=int_v_oo2zeta12*t169;
t177=t20+t16;
t178=t70*t157;
t179=t25+t178;
t25=t86*t88;
t178=t25+t179;
t25=t4*t178;
t179=t6*t48;
t180=t179+t25;
t25=t4*t180;
t179=t25+t177;
t25=t4*t48;
t181=t6*t169;
t182=t181+t25;
t25=t6*t182;
t181=t25+t179;
t25=t1*t181;
t179=t1*t48;
t183=t70*t98;
t184=t128+t183;
t128=t86*t92;
t183=t128+t184;
t128=t4*t183;
t184=t128+t179;
t128=t70*t92;
t179=t131+t128;
t128=t86*t95;
t131=t128+t179;
t128=t6*t131;
t179=t128+t184;
t128=t29*t179;
t184=t128+t25;
t128=t1*t169;
t185=t4*t131;
t186=t185+t128;
t128=t70*t95;
t185=t136+t128;
t128=t86*t38;
t136=t128+t185;
t128=t6*t136;
t185=t128+t186;
t128=t8*t185;
t186=t128+t184;
t128=t1*t180;
t184=t14*t183;
t187=t184+t128;
t188=int_v_oo2zeta12*t131;
t189=t188+t187;
t187=t1*t178;
t190=t70*t26;
t191=t144+t190;
t144=t86*t98;
t190=t144+t191;
t144=t4*t190;
t191=t144+t187;
t144=t6*t183;
t187=t144+t191;
t144=t4*t187;
t191=t144+t189;
t144=t6*t179;
t189=t144+t191;
t144=t4*t189;
t191=t144+t186;
t144=t1*t182;
t186=t14*t131;
t192=t186+t144;
t193=int_v_oo2zeta12*t136;
t194=t193+t192;
t192=t4*t179;
t195=t192+t194;
t192=t6*t185;
t194=t192+t195;
int_v_list230[54]=t194;
t192=t6*t194;
t195=t192+t191;
int_v_list330[94]=t195;
t191=t30*t53;
t192=t32*t55;
t196=t192+t191;
t191=t44*t122;
t192=t191+t196;
t191=t51*t115;
t196=t191+t192;
t191=t4*t196;
t192=t30*t55;
t197=t32*t118;
t198=t197+t192;
t192=t44*t115;
t197=t192+t198;
t192=t51*t117;
t198=t192+t197;
t192=t6*t198;
t197=t192+t191;
t191=t29*t197;
t192=t4*t198;
t199=t30*t118;
t200=t44*int_v_list001[0];
t201=t51*int_v_list000[0];
t202=t201+t200;
t200=t32*t202;
t201=t200+t199;
t199=t44*t117;
t200=t199+t201;
t199=t44*t118;
t201=t39+t199;
t199=t51*t202;
t202=t199+t201;
t199=t51*t202;
t201=t199+t200;
t199=t6*t201;
t200=t199+t192;
t192=t8*t200;
t199=t192+t191;
t191=t14*t196;
t192=int_v_oo2zeta12*t198;
t203=t192+t191;
t204=t30*t121;
t205=t32*t53;
t206=t205+t204;
t204=t44*int_v_list006[0];
t205=t51*int_v_list005[0];
t207=t205+t204;
t204=t44*t207;
t205=t47+t204;
t204=t51*t121;
t121=t204+t205;
t204=t44*t121;
t121=t204+t206;
t204=t51*t122;
t205=t204+t121;
t121=t4*t205;
t204=t6*t196;
t206=t204+t121;
t121=t4*t206;
t204=t121+t203;
t121=t6*t197;
t207=t121+t204;
t121=t4*t207;
t204=t121+t199;
t121=t14*t198;
t199=int_v_oo2zeta12*t201;
t208=t199+t121;
t209=t4*t197;
t210=t209+t208;
t209=t6*t200;
t211=t209+t210;
int_v_list230[53]=t211;
t209=t6*t211;
t210=t209+t204;
int_v_list330[93]=t210;
t204=t13*t88;
t209=int_v_oo2zeta34*t90;
t212=t209+t204;
t204=t44*t158;
t209=t204+t212;
t204=t51*t151;
t212=t204+t209;
t204=t4*t212;
t209=t13*t90;
t213=int_v_oo2zeta34*t154;
t214=t213+t209;
t209=t44*t151;
t213=t209+t214;
t209=t51*t153;
t214=t209+t213;
t209=t6*t214;
t213=t209+t204;
t204=t29*t213;
t209=t4*t214;
t215=t13*t154;
t216=t70*int_v_list001[0];
t217=t86*int_v_list000[0];
t218=t217+t216;
t216=int_v_oo2zeta34*t218;
t217=t216+t215;
t215=t44*t153;
t216=t215+t217;
t215=t44*t154;
t217=t51*t218;
t219=t217+t215;
t215=t51*t219;
t217=t215+t216;
t215=t6*t217;
t216=t215+t209;
t209=t8*t216;
t215=t209+t204;
t204=t14*t212;
t209=int_v_oo2zeta12*t214;
t220=t209+t204;
t221=t13*t157;
t13=int_v_oo2zeta34*t88;
t222=t13+t221;
t13=t70*int_v_list006[0];
t221=t86*int_v_list005[0];
t223=t221+t13;
t13=t44*t223;
t221=t51*t157;
t224=t221+t13;
t13=t44*t224;
t221=t13+t222;
t13=t51*t158;
t222=t13+t221;
t13=t4*t222;
t221=t6*t212;
t224=t221+t13;
t13=t4*t224;
t221=t13+t220;
t13=t6*t213;
t220=t13+t221;
t13=t4*t220;
t221=t13+t215;
t13=t14*t214;
t215=int_v_oo2zeta12*t217;
t225=t215+t13;
t226=t4*t213;
t227=t226+t225;
t225=t6*t216;
t226=t225+t227;
int_v_list230[52]=t226;
t225=t6*t226;
t227=t225+t221;
int_v_list330[92]=t227;
t221=t44*t178;
t225=t51*t48;
t228=t225+t221;
t221=t4*t228;
t225=t44*t48;
t229=t51*t169;
t230=t229+t225;
t225=t6*t230;
t229=t225+t221;
t221=t29*t229;
t225=t44*t182;
t231=t4*t169;
t232=t70*t154;
t233=t39+t232;
t39=t86*t218;
t232=t39+t233;
t39=t6*t232;
t233=t39+t231;
t39=t51*t233;
t231=t39+t225;
t39=t8*t231;
t225=t39+t221;
t39=t14*t228;
t221=int_v_oo2zeta12*t230;
t230=t221+t39;
t234=t70*t223;
t223=t47+t234;
t47=t86*t157;
t234=t47+t223;
t47=t44*t234;
t223=t51*t178;
t235=t223+t47;
t47=t4*t235;
t223=t6*t228;
t236=t223+t47;
t47=t4*t236;
t223=t47+t230;
t47=t6*t229;
t230=t47+t223;
t47=t4*t230;
t223=t47+t225;
t47=t44*t181;
t225=t14*t169;
t237=int_v_oo2zeta12*t232;
t238=t237+t225;
t239=t4*t182;
t240=t239+t238;
t239=t6*t233;
t241=t239+t240;
int_v_list220[30]=t241;
t239=t51*t241;
t240=t239+t47;
int_v_list230[51]=t240;
t47=t6*t240;
t239=t47+t223;
int_v_list330[91]=t239;
t47=t30*t88;
t223=t32*t90;
t242=t223+t47;
t47=t70*t178;
t223=t47+t242;
t47=t86*t48;
t242=t47+t223;
t47=t4*t242;
t223=t30*t90;
t243=t32*t154;
t244=t243+t223;
t223=t70*t48;
t243=t223+t244;
t223=t86*t169;
t244=t223+t243;
t223=t6*t244;
t243=t223+t47;
t47=t29*t243;
t223=t4*t244;
t245=t30*t154;
t246=t32*t218;
t218=t246+t245;
t245=t70*t169;
t246=t245+t218;
t218=t86*t232;
t245=t218+t246;
t218=t6*t245;
t246=t218+t223;
t218=t8*t246;
t223=t218+t47;
t47=t14*t242;
t218=int_v_oo2zeta12*t244;
t247=t218+t47;
t248=t30*t157;
t30=t32*t88;
t32=t30+t248;
t30=t70*t234;
t157=t30+t32;
t30=t86*t178;
t32=t30+t157;
t30=t4*t32;
t157=t6*t242;
t248=t157+t30;
t30=t4*t248;
t157=t30+t247;
t30=t6*t243;
t249=t30+t157;
t30=t4*t249;
t157=t30+t223;
t30=t14*t244;
t223=int_v_oo2zeta12*t245;
t250=t223+t30;
t251=t4*t243;
t252=t251+t250;
t251=t6*t246;
t253=t251+t252;
int_v_list230[50]=t253;
t251=t6*t253;
t252=t251+t157;
int_v_list330[90]=t252;
t157=int_v_W2-int_v_p122;
t251=t157*t43;
t254=int_v_p122-int_v_r12;
t255=t254*t46;
t256=t255+t251;
int_v_list330[89]=t256;
t251=t1*t28;
t255=t157*t78;
t257=t255+t251;
t255=t254*t85;
t258=t255+t257;
int_v_list330[88]=t258;
t255=t157*t110;
t257=t254*t114;
t259=t257+t255;
int_v_list330[87]=t259;
t255=t157*t142;
t257=t59+t255;
t59=t254*t149;
t255=t59+t257;
int_v_list330[86]=t255;
t59=t1*t96;
t257=t157*t168;
t260=t257+t59;
t59=t254*t176;
t257=t59+t260;
int_v_list330[85]=t257;
t59=t157*t189;
t260=t254*t194;
t261=t260+t59;
int_v_list330[84]=t261;
t59=t24*t124;
t260=t157*t207;
t262=t260+t59;
t59=t254*t211;
t260=t59+t262;
int_v_list330[83]=t260;
t59=t9*t155;
t262=t157*t220;
t263=t262+t59;
t262=t254*t226;
t264=t262+t263;
int_v_list330[82]=t264;
t262=t157*t230;
t263=t25+t262;
t25=t254*t240;
t262=t25+t263;
int_v_list330[81]=t262;
t25=t157*t249;
t263=t254*t253;
t265=t263+t25;
int_v_list330[80]=t265;
t25=int_v_W1-int_v_p121;
t263=t43*t25;
t43=int_v_p121-int_v_r11;
t266=t43*t46;
t46=t266+t263;
int_v_list330[79]=t46;
t263=t25*t78;
t78=t43*t85;
t85=t78+t263;
int_v_list330[78]=t85;
t78=t25*t110;
t110=t251+t78;
t78=t43*t114;
t114=t78+t110;
int_v_list330[77]=t114;
t78=t25*t142;
t110=t43*t149;
t142=t110+t78;
int_v_list330[76]=t142;
t78=t25*t168;
t110=t1*t65;
t149=t110+t78;
t78=t43*t176;
t110=t78+t149;
int_v_list330[75]=t110;
t78=t25*t189;
t149=t94+t78;
t78=t43*t194;
t94=t78+t149;
int_v_list330[74]=t94;
t78=t25*t207;
t149=t43*t211;
t168=t149+t78;
int_v_list330[73]=t168;
t78=t25*t220;
t149=t119+t78;
t78=t43*t226;
t119=t78+t149;
int_v_list330[72]=t119;
t78=t25*t230;
t149=t59+t78;
t59=t43*t240;
t78=t59+t149;
int_v_list330[71]=t78;
t59=t24*t181;
t149=t25*t249;
t176=t149+t59;
t59=t43*t253;
t149=t59+t176;
int_v_list330[70]=t149;
t59=t14*t31;
t176=int_v_oo2zeta12*t18;
t189=t176+t59;
t59=t157*t42;
t176=t254*t31;
t194=t176+t59;
t59=t157*t194;
t176=t59+t189;
t59=t157*t31;
t194=t254*t18;
t207=t194+t59;
int_v_list230[49]=t207;
t59=t254*t207;
t194=t59+t176;
int_v_list330[69]=t194;
t59=t157*t23;
t176=t254*t19;
t207=t176+t59;
t59=t1*t207;
t176=t14*t69;
t211=t176+t59;
t59=int_v_oo2zeta12*t72;
t220=t59+t211;
t211=t1*t23;
t226=t157*t81;
t230=t226+t211;
t226=t254*t69;
t240=t226+t230;
t226=t157*t240;
t230=t226+t220;
t220=t1*t19;
t226=t157*t69;
t240=t226+t220;
t226=t254*t72;
t249=t226+t240;
int_v_list230[48]=t249;
t226=t254*t249;
t240=t226+t230;
int_v_list330[68]=t240;
t226=t14*t102;
t230=int_v_oo2zeta12*t104;
t249=t230+t226;
t251=t157*t113;
t253=t254*t102;
t263=t253+t251;
t251=t157*t263;
t253=t251+t249;
t249=t157*t102;
t251=t254*t104;
t263=t251+t249;
int_v_list230[47]=t263;
t249=t254*t263;
t251=t249+t253;
int_v_list330[67]=t251;
t249=t1*t11;
t253=t157*t64;
t263=t253+t249;
t253=t254*t66;
t266=t253+t263;
t253=t9*t266;
t263=t14*t130;
t267=t263+t253;
t253=int_v_oo2zeta12*t135;
t268=t253+t267;
t267=t157*t146;
t269=t62+t267;
t62=t254*t130;
t267=t62+t269;
t62=t157*t267;
t267=t62+t268;
t62=t157*t130;
t268=t9*t66;
t269=t268+t62;
t62=t254*t135;
t268=t62+t269;
int_v_list230[46]=t268;
t62=t254*t268;
t268=t62+t267;
int_v_list330[66]=t268;
t62=t157*t99;
t267=t254*t100;
t269=t267+t62;
t62=t1*t269;
t267=t14*t162;
t270=t267+t62;
t62=int_v_oo2zeta12*t164;
t271=t62+t270;
t270=t1*t99;
t272=t157*t166;
t273=t272+t270;
t270=t254*t162;
t272=t270+t273;
t270=t157*t272;
t272=t270+t271;
t270=t1*t100;
t271=t157*t162;
t273=t271+t270;
t270=t254*t164;
t164=t270+t273;
int_v_list230[45]=t164;
t270=t254*t164;
t164=t270+t272;
int_v_list330[65]=t164;
t270=t14*t179;
t271=int_v_oo2zeta12*t185;
t272=t271+t270;
t273=t157*t187;
t274=t254*t179;
t275=t274+t273;
t273=t157*t275;
t274=t273+t272;
t272=t157*t179;
t273=t254*t185;
t275=t273+t272;
int_v_list230[44]=t275;
t272=t254*t275;
t273=t272+t274;
int_v_list330[64]=t273;
t272=t9*t54;
t274=t157*t123;
t275=t274+t272;
t272=t254*t125;
t274=t272+t275;
t272=t24*t274;
t275=t14*t197;
t276=t275+t272;
t272=int_v_oo2zeta12*t200;
t277=t272+t276;
t276=t24*t123;
t278=t157*t206;
t279=t278+t276;
t276=t254*t197;
t278=t276+t279;
t276=t157*t278;
t278=t276+t277;
t276=t24*t125;
t277=t157*t197;
t279=t277+t276;
t276=t254*t200;
t277=t276+t279;
int_v_list230[43]=t277;
t276=t254*t277;
t277=t276+t278;
int_v_list330[63]=t277;
t276=t157*t159;
t278=t79+t276;
t79=t254*t160;
t276=t79+t278;
t79=t9*t276;
t278=t14*t213;
t279=t278+t79;
t79=int_v_oo2zeta12*t216;
t280=t79+t279;
t279=t9*t159;
t281=t157*t224;
t282=t281+t279;
t281=t254*t213;
t283=t281+t282;
t281=t157*t283;
t282=t281+t280;
t280=t9*t160;
t281=t157*t213;
t283=t281+t280;
t280=t254*t216;
t281=t280+t283;
int_v_list230[42]=t281;
t280=t254*t281;
t281=t280+t282;
int_v_list330[62]=t281;
t280=t157*t180;
t282=t254*t182;
t283=t282+t280;
t280=t1*t283;
t282=t14*t229;
t284=t282+t280;
t280=int_v_oo2zeta12*t231;
t285=t280+t284;
t284=t157*t236;
t286=t128+t284;
t128=t254*t229;
t284=t128+t286;
t128=t157*t284;
t284=t128+t285;
t128=t157*t229;
t285=t144+t128;
t128=t254*t231;
t144=t128+t285;
int_v_list230[41]=t144;
t128=t254*t144;
t144=t128+t284;
int_v_list330[61]=t144;
t128=t14*t243;
t231=int_v_oo2zeta12*t246;
t284=t231+t128;
t285=t157*t248;
t286=t254*t243;
t287=t286+t285;
t285=t157*t287;
t286=t285+t284;
t284=t157*t243;
t285=t254*t246;
t287=t285+t284;
int_v_list230[40]=t287;
t284=t254*t287;
t285=t284+t286;
int_v_list330[60]=t285;
t284=t25*t42;
t42=t43*t31;
t286=t42+t284;
t42=t157*t286;
t284=t25*t31;
t31=t43*t18;
t18=t31+t284;
int_v_list230[39]=t18;
t31=t254*t18;
t284=t31+t42;
int_v_list330[59]=t284;
t31=t25*t23;
t23=t43*t19;
t42=t23+t31;
t23=t1*t42;
t31=t25*t81;
t81=t43*t69;
t287=t81+t31;
t31=t157*t287;
t81=t31+t23;
t31=t25*t69;
t69=t43*t72;
t72=t69+t31;
int_v_list230[38]=t72;
t31=t254*t72;
t69=t31+t81;
int_v_list330[58]=t69;
t31=t25*t113;
t81=t211+t31;
t31=t43*t102;
t113=t31+t81;
t31=t157*t113;
t81=t25*t102;
t102=t220+t81;
t81=t43*t104;
t104=t81+t102;
int_v_list230[37]=t104;
t81=t254*t104;
t102=t81+t31;
int_v_list330[57]=t102;
t31=t25*t64;
t81=t43*t66;
t211=t81+t31;
t31=t9*t211;
t81=t25*t146;
t146=t43*t130;
t220=t146+t81;
t81=t157*t220;
t146=t81+t31;
t31=t25*t130;
t81=t43*t135;
t130=t81+t31;
int_v_list230[36]=t130;
t31=t254*t130;
t81=t31+t146;
int_v_list330[56]=t81;
t31=t25*t99;
t99=t249+t31;
t31=t43*t100;
t135=t31+t99;
t31=t1*t135;
t99=t25*t166;
t146=t1*t64;
t64=t146+t99;
t99=t43*t162;
t146=t99+t64;
t64=t157*t146;
t99=t64+t31;
t31=t44*t135;
t64=t25*t100;
t162=t1*t67;
t166=t162+t64;
t64=t43*t165;
t249=t64+t166;
int_v_list220[21]=t249;
t64=t51*t249;
t166=t64+t31;
int_v_list230[35]=t166;
t31=t254*t166;
t64=t31+t99;
int_v_list330[55]=t64;
t31=t25*t187;
t99=t97+t31;
t31=t43*t179;
t97=t31+t99;
t31=t157*t97;
t99=t25*t179;
t179=t9*t100;
t187=t179+t99;
t99=t43*t185;
t179=t99+t187;
int_v_list230[34]=t179;
t99=t254*t179;
t185=t99+t31;
int_v_list330[54]=t185;
t31=t25*t123;
t99=t43*t125;
t123=t99+t31;
t31=t24*t123;
t99=t25*t206;
t187=t43*t197;
t206=t187+t99;
t99=t157*t206;
t187=t99+t31;
t31=t25*t197;
t99=t43*t200;
t197=t99+t31;
int_v_list230[33]=t197;
t31=t254*t197;
t99=t31+t187;
int_v_list330[53]=t99;
t31=t25*t159;
t159=t45+t31;
t31=t43*t160;
t45=t31+t159;
t31=t9*t45;
t159=t25*t224;
t187=t127+t159;
t127=t43*t213;
t159=t127+t187;
t127=t157*t159;
t187=t127+t31;
t127=t25*t213;
t200=t134+t127;
t127=t43*t216;
t134=t127+t200;
int_v_list230[32]=t134;
t127=t254*t134;
t200=t127+t187;
int_v_list330[52]=t200;
t127=t9*t89;
t187=t25*t180;
t213=t187+t127;
t127=t43*t182;
t187=t127+t213;
t127=t1*t187;
t213=t25*t236;
t216=t279+t213;
t213=t43*t229;
t224=t213+t216;
t213=t157*t224;
t216=t213+t127;
t127=t44*t187;
t213=t9*t172;
t229=t25*t182;
t236=t229+t213;
t213=t43*t233;
t229=t213+t236;
int_v_list220[18]=t229;
t213=t51*t229;
t236=t213+t127;
int_v_list230[31]=t236;
t127=t254*t236;
t213=t127+t216;
int_v_list330[51]=t213;
t127=t24*t180;
t180=t25*t248;
t216=t180+t127;
t127=t43*t243;
t180=t127+t216;
t127=t157*t180;
t216=t24*t182;
t248=t25*t243;
t243=t248+t216;
t216=t43*t246;
t246=t216+t243;
int_v_list230[30]=t246;
t216=t254*t246;
t243=t216+t127;
int_v_list330[50]=t243;
t127=t25*t286;
t216=t189+t127;
t127=t43*t18;
t18=t127+t216;
int_v_list330[49]=t18;
t127=t59+t176;
t59=t25*t287;
t176=t59+t127;
t59=t43*t72;
t72=t59+t176;
int_v_list330[48]=t72;
t59=t226+t23;
t23=t230+t59;
t59=t25*t113;
t113=t59+t23;
t23=t43*t104;
t59=t23+t113;
int_v_list330[47]=t59;
t23=t253+t263;
t104=t25*t220;
t113=t104+t23;
t23=t43*t130;
t104=t23+t113;
int_v_list330[46]=t104;
t23=t1*t211;
t113=t267+t23;
t23=t62+t113;
t62=t25*t146;
t113=t62+t23;
t23=t43*t166;
t62=t23+t113;
int_v_list330[45]=t62;
t23=t9*t135;
t113=t270+t23;
t23=t271+t113;
t113=t25*t97;
t97=t113+t23;
t23=t43*t179;
t113=t23+t97;
int_v_list330[44]=t113;
t23=t272+t275;
t97=t25*t206;
t127=t97+t23;
t23=t43*t197;
t97=t23+t127;
int_v_list330[43]=t97;
t23=t1*t123;
t127=t278+t23;
t23=t79+t127;
t79=t25*t159;
t127=t79+t23;
t23=t43*t134;
t79=t23+t127;
int_v_list330[42]=t79;
t23=t282+t31;
t31=t280+t23;
t23=t25*t224;
t127=t23+t31;
t23=t43*t236;
t31=t23+t127;
int_v_list330[41]=t31;
t23=t24*t187;
t127=t128+t23;
t23=t231+t127;
t127=t25*t180;
t128=t127+t23;
t23=t43*t246;
t127=t23+t128;
int_v_list330[40]=t127;
t23=t157*t34;
t128=t254*t35;
t130=t128+t23;
t23=t29*t130;
t128=t157*t35;
t134=t254*t37;
t146=t134+t128;
t128=t8*t146;
t134=t128+t23;
t23=t33+t36;
t33=t157*t5;
t36=t254*t34;
t128=t36+t33;
t33=t157*t128;
t36=t33+t23;
t33=t254*t130;
t128=t33+t36;
t33=t157*t128;
t36=t33+t134;
t33=t3+t41;
t3=t157*t130;
t41=t3+t33;
t3=t254*t146;
t128=t3+t41;
int_v_list230[29]=t128;
t3=t254*t128;
t41=t3+t36;
int_v_list330[39]=t41;
t3=t12+t15;
t12=t157*t27;
t15=t254*t17;
t36=t15+t12;
t12=t157*t36;
t15=t12+t3;
t12=t157*t17;
t128=t254*t21;
t130=t128+t12;
t12=t254*t130;
t128=t12+t15;
t12=t24*t128;
t15=t29*t36;
t134=t8*t130;
t146=t134+t15;
t15=t14*t27;
t134=int_v_oo2zeta12*t17;
t159=t134+t15;
t15=t157*t49;
t49=t254*t27;
t134=t49+t15;
t15=t157*t134;
t49=t15+t159;
t15=t254*t36;
t36=t15+t49;
t15=t157*t36;
t36=t15+t146;
t15=t254*t128;
t49=t15+t36;
t15=t44*t49;
t36=t15+t12;
t12=t29*t130;
t15=t157*t21;
t134=t254*t40;
t146=t134+t15;
t15=t8*t146;
t134=t15+t12;
t12=t157*t128;
t15=t12+t134;
t12=t76+t82;
t76=t157*t130;
t82=t76+t12;
t76=t254*t146;
t134=t76+t82;
int_v_list220[17]=t134;
t76=t254*t134;
t82=t76+t15;
double**restrictxx int_v_list32=int_v_list3[2];
double*restrictxx int_v_list320=int_v_list32[0];
int_v_list320[23]=t82;
t15=t51*t82;
t76=t15+t36;
int_v_list330[38]=t76;
t15=t70*t49;
t36=t86*t82;
t49=t36+t15;
int_v_list330[37]=t49;
t15=t157*t7;
t36=t254*t10;
t82=t36+t15;
t15=t1*t82;
t36=t52+t15;
t15=t58+t36;
t36=t157*t63;
t146=t1*t7;
t159=t146+t36;
t36=t254*t57;
t166=t36+t159;
t36=t157*t166;
t159=t36+t15;
t15=t157*t57;
t36=t1*t10;
t176=t36+t15;
t15=t254*t60;
t179=t15+t176;
t15=t254*t179;
t176=t15+t159;
t15=t9*t176;
t159=t157*t129;
t180=t9*t57;
t189=t180+t159;
t159=t254*t132;
t180=t159+t189;
t159=t29*t180;
t189=t159+t15;
t15=t157*t132;
t159=t9*t60;
t197=t159+t15;
t15=t254*t137;
t159=t15+t197;
t15=t8*t159;
t197=t15+t189;
t15=t9*t166;
t166=t133+t15;
t15=t140+t166;
t166=t157*t145;
t189=t73+t166;
t73=t254*t129;
t166=t73+t189;
t73=t157*t166;
t166=t73+t15;
t15=t254*t180;
t73=t15+t166;
t15=t157*t73;
t73=t15+t197;
t15=t9*t179;
t166=t141+t15;
t15=t148+t166;
t166=t157*t180;
t180=t166+t15;
t15=t254*t159;
t159=t15+t180;
int_v_list230[26]=t159;
t15=t254*t159;
t159=t15+t73;
int_v_list330[36]=t159;
t15=t93+t87;
t73=t157*t98;
t166=t254*t92;
t180=t166+t73;
t73=t157*t180;
t166=t73+t15;
t15=t157*t92;
t73=t254*t95;
t189=t73+t15;
t15=t254*t189;
t73=t15+t166;
t15=t24*t73;
t166=t29*t180;
t197=t8*t189;
t206=t197+t166;
t166=t14*t98;
t197=int_v_oo2zeta12*t92;
t216=t197+t166;
t166=t157*t26;
t26=t254*t98;
t197=t26+t166;
t26=t157*t197;
t166=t26+t216;
t26=t254*t180;
t180=t26+t166;
t26=t157*t180;
t166=t26+t206;
t26=t254*t73;
t180=t26+t166;
t26=t44*t180;
t166=t26+t15;
t15=t29*t189;
t26=t157*t95;
t180=t254*t38;
t197=t180+t26;
t26=t8*t197;
t180=t26+t15;
t15=t157*t73;
t26=t15+t180;
t15=t174+t171;
t180=t157*t189;
t206=t180+t15;
t15=t254*t197;
t180=t15+t206;
int_v_list220[15]=t180;
t15=t254*t180;
t197=t15+t26;
int_v_list320[21]=t197;
t15=t51*t197;
t26=t15+t166;
int_v_list330[35]=t26;
t15=t157*t183;
t166=t254*t131;
t197=t166+t15;
t15=t29*t197;
t166=t157*t131;
t206=t254*t136;
t216=t206+t166;
t166=t8*t216;
t206=t166+t15;
t15=t188+t184;
t166=t157*t190;
t220=t254*t183;
t224=t220+t166;
t166=t157*t224;
t220=t166+t15;
t15=t254*t197;
t166=t15+t220;
t15=t157*t166;
t166=t15+t206;
t15=t193+t186;
t206=t157*t197;
t197=t206+t15;
t15=t254*t216;
t206=t15+t197;
int_v_list230[24]=t206;
t15=t254*t206;
t197=t15+t166;
int_v_list330[34]=t197;
t15=t157*t53;
t166=t2+t15;
t15=t254*t55;
t206=t15+t166;
t15=t9*t206;
t166=t103+t15;
t15=t111+t166;
t103=t9*t53;
t111=t157*t122;
t166=t111+t103;
t103=t254*t115;
t111=t103+t166;
t103=t157*t111;
t166=t103+t15;
t15=t9*t55;
t103=t157*t115;
t216=t103+t15;
t15=t254*t117;
t103=t15+t216;
t15=t254*t103;
t216=t15+t166;
t15=t24*t216;
t166=t24*t115;
t220=t157*t196;
t224=t220+t166;
t166=t254*t198;
t220=t166+t224;
t166=t29*t220;
t224=t166+t15;
t15=t24*t117;
t166=t157*t198;
t226=t166+t15;
t15=t254*t201;
t166=t15+t226;
t15=t8*t166;
t226=t15+t224;
t15=t24*t111;
t111=t191+t15;
t15=t192+t111;
t111=t24*t122;
t191=t157*t205;
t192=t191+t111;
t111=t254*t196;
t191=t111+t192;
t111=t157*t191;
t191=t111+t15;
t15=t254*t220;
t111=t15+t191;
t15=t157*t111;
t111=t15+t226;
t15=t24*t103;
t191=t121+t15;
t15=t199+t191;
t121=t157*t220;
t191=t121+t15;
t15=t254*t166;
t121=t15+t191;
int_v_list230[23]=t121;
t15=t254*t121;
t121=t15+t111;
int_v_list330[33]=t121;
t15=t157*t88;
t111=t254*t90;
t166=t111+t15;
t15=t1*t166;
t111=t143+t15;
t15=t147+t111;
t111=t157*t158;
t191=t91+t111;
t91=t254*t151;
t111=t91+t191;
t91=t157*t111;
t191=t91+t15;
t15=t157*t151;
t91=t1*t90;
t192=t91+t15;
t15=t254*t153;
t91=t15+t192;
t15=t254*t91;
t192=t15+t191;
t15=t9*t192;
t191=t9*t151;
t199=t157*t212;
t220=t199+t191;
t191=t254*t214;
t199=t191+t220;
t191=t29*t199;
t220=t191+t15;
t15=t9*t153;
t191=t157*t214;
t224=t191+t15;
t15=t254*t217;
t191=t15+t224;
t15=t8*t191;
t224=t15+t220;
t15=t9*t111;
t111=t204+t15;
t15=t209+t111;
t111=t9*t158;
t220=t157*t222;
t226=t220+t111;
t220=t254*t212;
t230=t220+t226;
t220=t157*t230;
t226=t220+t15;
t15=t254*t199;
t220=t15+t226;
t15=t157*t220;
t220=t15+t224;
t15=t9*t91;
t224=t13+t15;
t15=t215+t224;
t224=t157*t199;
t199=t224+t15;
t15=t254*t191;
t191=t15+t199;
int_v_list230[22]=t191;
t15=t254*t191;
t191=t15+t220;
int_v_list330[32]=t191;
t15=t157*t178;
t199=t254*t48;
t220=t199+t15;
t15=t157*t220;
t199=t177+t15;
t15=t157*t48;
t177=t254*t169;
t224=t177+t15;
t15=t254*t224;
t177=t15+t199;
t15=t24*t177;
t199=t29*t220;
t226=t8*t224;
t230=t226+t199;
t199=t157*t234;
t226=t254*t178;
t231=t226+t199;
t199=t157*t231;
t226=t14*t178;
t231=int_v_oo2zeta12*t48;
t234=t231+t226;
t226=t234+t199;
t199=t254*t220;
t220=t199+t226;
t199=t157*t220;
t220=t199+t230;
t199=t254*t177;
t226=t199+t220;
t199=t44*t226;
t220=t199+t15;
t15=t29*t224;
t199=t157*t169;
t226=t254*t232;
t230=t226+t199;
t199=t8*t230;
t226=t199+t15;
t15=t157*t177;
t199=t15+t226;
t15=t157*t224;
t226=t238+t15;
t15=t254*t230;
t230=t15+t226;
int_v_list220[12]=t230;
t15=t254*t230;
t226=t15+t199;
int_v_list320[18]=t226;
t15=t51*t226;
t199=t15+t220;
int_v_list330[31]=t199;
t15=t157*t242;
t220=t254*t244;
t226=t220+t15;
t15=t29*t226;
t220=t157*t244;
t231=t254*t245;
t234=t231+t220;
t220=t8*t234;
t231=t220+t15;
t15=t157*t32;
t220=t254*t242;
t236=t220+t15;
t15=t157*t236;
t220=t247+t15;
t15=t254*t226;
t236=t15+t220;
t15=t157*t236;
t220=t15+t231;
t15=t157*t226;
t226=t250+t15;
t15=t254*t234;
t231=t15+t226;
int_v_list230[20]=t231;
t15=t254*t231;
t226=t15+t220;
int_v_list330[30]=t226;
t15=t25*t34;
t220=t43*t35;
t231=t220+t15;
t15=t14*t231;
t220=t25*t35;
t35=t43*t37;
t37=t35+t220;
t35=int_v_oo2zeta12*t37;
t220=t35+t15;
t15=t25*t5;
t5=t43*t34;
t34=t5+t15;
t5=t157*t34;
t15=t254*t231;
t35=t15+t5;
t5=t157*t35;
t15=t5+t220;
t5=t157*t231;
t35=t254*t37;
t220=t35+t5;
int_v_list230[19]=t220;
t5=t254*t220;
t35=t5+t15;
int_v_list330[29]=t35;
t5=t25*t74;
t15=t43*t77;
t77=t15+t5;
t5=t14*t77;
t15=t25*t27;
t220=t43*t17;
t234=t220+t15;
t15=t157*t234;
t220=t25*t17;
t236=t43*t21;
t238=t236+t220;
t220=t254*t238;
t236=t220+t15;
t15=t1*t236;
t220=t15+t5;
t5=t44*t238;
t15=t25*t21;
t246=t43*t40;
t40=t246+t15;
t15=t51*t40;
t246=t15+t5;
t5=int_v_oo2zeta12*t246;
t15=t5+t220;
t5=t25*t80;
t80=t43*t74;
t74=t80+t5;
t5=t157*t74;
t80=t1*t234;
t220=t80+t5;
t5=t254*t77;
t247=t5+t220;
t5=t157*t247;
t220=t5+t15;
t5=t157*t77;
t15=t1*t238;
t247=t15+t5;
t5=t254*t246;
t15=t5+t247;
int_v_list230[18]=t15;
t5=t254*t15;
t15=t5+t220;
int_v_list330[28]=t15;
t5=t25*t106;
t220=t1*t17;
t17=t220+t5;
t5=t43*t109;
t109=t5+t17;
t5=t14*t109;
t17=t70*t238;
t220=t1*t21;
t21=t220+t17;
t17=t86*t40;
t220=t17+t21;
t17=int_v_oo2zeta12*t220;
t21=t17+t5;
t5=t25*t112;
t17=t1*t27;
t27=t17+t5;
t5=t43*t106;
t17=t5+t27;
t5=t157*t17;
t27=t254*t109;
t106=t27+t5;
t5=t157*t106;
t27=t5+t21;
t5=t157*t109;
t21=t254*t220;
t106=t21+t5;
int_v_list230[17]=t106;
t5=t254*t106;
t21=t5+t27;
int_v_list330[27]=t21;
t5=t25*t63;
t27=t43*t57;
t106=t27+t5;
t5=t157*t106;
t27=t25*t7;
t7=t43*t10;
t112=t7+t27;
t7=t1*t112;
t27=t7+t5;
t5=t25*t57;
t57=t43*t60;
t247=t57+t5;
t5=t254*t247;
t57=t5+t27;
t5=t9*t57;
t27=t25*t129;
t248=t43*t132;
t250=t248+t27;
t27=t14*t250;
t248=t27+t5;
t5=t25*t132;
t27=t43*t137;
t132=t27+t5;
t5=int_v_oo2zeta12*t132;
t27=t5+t248;
t5=t9*t106;
t137=t25*t145;
t145=t43*t129;
t129=t145+t137;
t137=t157*t129;
t145=t137+t5;
t5=t254*t250;
t137=t5+t145;
t5=t157*t137;
t137=t5+t27;
t5=t9*t247;
t27=t157*t250;
t145=t27+t5;
t5=t254*t132;
t27=t5+t145;
int_v_list230[16]=t27;
t5=t254*t27;
t27=t5+t137;
int_v_list330[26]=t27;
t5=t25*t98;
t98=t146+t5;
t5=t43*t92;
t137=t5+t98;
t5=t157*t137;
t98=t25*t92;
t145=t36+t98;
t36=t43*t95;
t98=t36+t145;
t36=t254*t98;
t145=t36+t5;
t5=t1*t145;
t36=t44*t137;
t146=t51*t98;
t248=t146+t36;
t36=t14*t248;
t146=t36+t5;
t5=t44*t98;
t36=t25*t95;
t253=t1*t22;
t263=t253+t36;
t36=t43*t38;
t38=t36+t263;
t36=t51*t38;
t263=t36+t5;
t5=int_v_oo2zeta12*t263;
t36=t5+t146;
t5=t1*t137;
t146=t25*t170;
t170=t1*t63;
t63=t170+t146;
t146=t43*t167;
t167=t146+t63;
t63=t157*t167;
t146=t63+t5;
t5=t254*t248;
t63=t5+t146;
t5=t157*t63;
t63=t5+t36;
t5=t1*t98;
t36=t157*t248;
t146=t36+t5;
t5=t254*t263;
t36=t5+t146;
int_v_list230[15]=t36;
t5=t254*t36;
t36=t5+t63;
int_v_list330[25]=t36;
t5=t25*t183;
t63=t9*t92;
t92=t63+t5;
t5=t43*t131;
t63=t5+t92;
t5=t14*t63;
t92=t25*t131;
t131=t9*t95;
t95=t131+t92;
t92=t43*t136;
t131=t92+t95;
t92=int_v_oo2zeta12*t131;
t95=t92+t5;
t5=t25*t190;
t92=t105+t5;
t5=t43*t183;
t105=t5+t92;
t5=t157*t105;
t92=t254*t63;
t136=t92+t5;
t5=t157*t136;
t92=t5+t95;
t5=t157*t63;
t95=t254*t131;
t136=t95+t5;
int_v_list230[14]=t136;
t5=t254*t136;
t95=t5+t92;
int_v_list330[24]=t95;
t5=t25*t53;
t53=t43*t55;
t92=t53+t5;
t5=t9*t92;
t53=t25*t122;
t122=t43*t115;
t136=t122+t53;
t53=t157*t136;
t122=t53+t5;
t5=t25*t115;
t53=t43*t117;
t115=t53+t5;
t5=t254*t115;
t53=t5+t122;
t5=t24*t53;
t122=t25*t196;
t146=t43*t198;
t170=t146+t122;
t122=t14*t170;
t146=t122+t5;
t5=t25*t198;
t122=t43*t201;
t183=t122+t5;
t5=int_v_oo2zeta12*t183;
t122=t5+t146;
t5=t24*t136;
t146=t25*t205;
t190=t43*t196;
t196=t190+t146;
t146=t157*t196;
t190=t146+t5;
t5=t254*t170;
t146=t5+t190;
t5=t157*t146;
t146=t5+t122;
t5=t24*t115;
t122=t157*t170;
t190=t122+t5;
t5=t254*t183;
t122=t5+t190;
int_v_list230[13]=t122;
t5=t254*t122;
t122=t5+t146;
int_v_list330[23]=t122;
t5=t25*t88;
t146=t2+t5;
t2=t43*t90;
t5=t2+t146;
t2=t1*t5;
t146=t25*t158;
t158=t56+t146;
t56=t43*t151;
t146=t56+t158;
t56=t157*t146;
t151=t56+t2;
t2=t44*t5;
t56=t25*t90;
t158=t61+t56;
t56=t43*t154;
t190=t56+t158;
t56=t51*t190;
t158=t56+t2;
t2=t254*t158;
t56=t2+t151;
t2=t9*t56;
t151=t25*t212;
t198=t120+t151;
t120=t43*t214;
t151=t120+t198;
t120=t14*t151;
t198=t120+t2;
t2=t25*t214;
t120=t126+t2;
t2=t43*t217;
t126=t2+t120;
t2=int_v_oo2zeta12*t126;
t120=t2+t198;
t2=t9*t146;
t198=t25*t222;
t201=t139+t198;
t139=t43*t212;
t198=t139+t201;
t139=t157*t198;
t201=t139+t2;
t139=t254*t151;
t205=t139+t201;
t139=t157*t205;
t201=t139+t120;
t120=t9*t158;
t139=t157*t151;
t205=t139+t120;
t120=t254*t126;
t139=t120+t205;
int_v_list230[12]=t139;
t120=t254*t139;
t139=t120+t201;
int_v_list330[22]=t139;
t120=t9*t88;
t88=t25*t178;
t201=t88+t120;
t88=t43*t48;
t120=t88+t201;
t88=t157*t120;
t201=t9*t90;
t205=t25*t48;
t212=t205+t201;
t201=t43*t169;
t205=t201+t212;
t201=t254*t205;
t212=t201+t88;
t88=t1*t212;
t201=t44*t120;
t214=t51*t205;
t217=t214+t201;
t201=t14*t217;
t214=t201+t88;
t88=t44*t205;
t201=t9*t154;
t222=t25*t169;
t267=t222+t201;
t201=t43*t232;
t222=t201+t267;
t201=t51*t222;
t232=t201+t88;
t88=int_v_oo2zeta12*t232;
t201=t88+t214;
t88=t1*t120;
t214=t25*t235;
t235=t111+t214;
t111=t43*t228;
t214=t111+t235;
t111=t157*t214;
t228=t111+t88;
t88=t254*t217;
t111=t88+t228;
t88=t157*t111;
t111=t88+t201;
t88=t1*t205;
t201=t157*t217;
t228=t201+t88;
t88=t254*t232;
t201=t88+t228;
int_v_list230[11]=t201;
t88=t254*t201;
t201=t88+t111;
int_v_list330[21]=t201;
t88=t24*t48;
t48=t25*t242;
t111=t48+t88;
t48=t43*t244;
t88=t48+t111;
t48=t14*t88;
t111=t24*t169;
t169=t25*t244;
t228=t169+t111;
t111=t43*t245;
t169=t111+t228;
t111=int_v_oo2zeta12*t169;
t228=t111+t48;
t48=t24*t178;
t111=t25*t32;
t32=t111+t48;
t48=t43*t242;
t111=t48+t32;
t32=t157*t111;
t48=t254*t88;
t178=t48+t32;
t32=t157*t178;
t48=t32+t228;
t32=t157*t88;
t178=t254*t169;
t228=t178+t32;
int_v_list230[10]=t228;
t32=t254*t228;
t178=t32+t48;
int_v_list330[20]=t178;
t32=t25*t34;
t34=t23+t32;
t23=t43*t231;
t32=t23+t34;
t23=t157*t32;
t34=t25*t231;
t48=t33+t34;
t33=t43*t37;
t34=t33+t48;
int_v_list230[9]=t34;
t33=t254*t34;
t48=t33+t23;
int_v_list330[19]=t48;
t23=t75+t68;
t33=t25*t74;
t68=t33+t23;
t23=t43*t77;
t33=t23+t68;
t23=t157*t33;
t68=t25*t234;
t74=t3+t68;
t3=t43*t238;
t68=t3+t74;
t3=t1*t68;
t74=t3+t23;
t23=t44*t68;
t75=t25*t238;
t228=t12+t75;
t12=t43*t40;
t75=t12+t228;
int_v_list220[5]=t75;
t12=t51*t75;
t228=t12+t23;
int_v_list230[8]=t228;
t12=t254*t228;
t23=t12+t74;
int_v_list330[18]=t23;
t12=t101+t80;
t74=t107+t12;
t12=t25*t17;
t17=t12+t74;
t12=t43*t109;
t74=t12+t17;
t12=t157*t74;
t17=t9*t238;
t80=t70*t68;
t101=t80+t17;
t17=t86*t75;
t80=t17+t101;
int_v_list230[7]=t80;
t17=t254*t80;
t101=t17+t12;
int_v_list330[17]=t101;
t12=t58+t52;
t17=t25*t106;
t52=t17+t12;
t12=t43*t247;
t17=t12+t52;
t12=t9*t17;
t52=t140+t133;
t58=t25*t129;
t107=t58+t52;
t52=t43*t250;
t58=t52+t107;
t52=t157*t58;
t107=t52+t12;
t12=t148+t141;
t52=t25*t250;
t129=t52+t12;
t12=t43*t132;
t52=t12+t129;
int_v_list230[6]=t52;
t12=t254*t52;
t129=t12+t107;
int_v_list330[16]=t129;
t12=t87+t7;
t7=t93+t12;
t12=t25*t137;
t87=t12+t7;
t7=t43*t98;
t12=t7+t87;
t7=t1*t12;
t87=t1*t106;
t93=t161+t87;
t87=t152+t93;
t93=t25*t167;
t106=t93+t87;
t87=t43*t248;
t93=t87+t106;
t87=t157*t93;
t106=t87+t7;
t7=t44*t12;
t87=t25*t10;
t107=t43*t22;
t133=t107+t87;
t87=t1*t133;
t107=t171+t87;
t140=t174+t107;
t107=t25*t98;
t141=t107+t140;
t107=t43*t38;
t140=t107+t141;
int_v_list220[3]=t140;
t107=t51*t140;
t141=t107+t7;
int_v_list230[5]=t141;
t7=t254*t141;
t107=t7+t106;
int_v_list330[15]=t107;
t7=t9*t137;
t106=t184+t7;
t7=t188+t106;
t106=t25*t105;
t105=t106+t7;
t7=t43*t63;
t106=t7+t105;
t7=t157*t106;
t105=t9*t98;
t137=t186+t105;
t105=t193+t137;
t137=t25*t63;
t148=t137+t105;
t105=t43*t131;
t137=t105+t148;
int_v_list230[4]=t137;
t105=t254*t137;
t148=t105+t7;
int_v_list330[14]=t148;
t7=t25*t136;
t105=t116+t7;
t7=t43*t115;
t116=t7+t105;
t7=t24*t116;
t105=t25*t196;
t152=t203+t105;
t105=t43*t170;
t161=t105+t152;
t105=t157*t161;
t152=t105+t7;
t7=t25*t170;
t105=t208+t7;
t7=t43*t183;
t167=t7+t105;
int_v_list230[3]=t167;
t7=t254*t167;
t105=t7+t152;
int_v_list330[13]=t105;
t7=t1*t92;
t152=t143+t7;
t7=t147+t152;
t143=t25*t146;
t146=t143+t7;
t7=t43*t158;
t143=t7+t146;
t7=t9*t143;
t146=t1*t136;
t136=t204+t146;
t146=t209+t136;
t136=t25*t198;
t147=t136+t146;
t136=t43*t151;
t146=t136+t147;
t136=t157*t146;
t147=t136+t7;
t136=t1*t115;
t152=t13+t136;
t13=t215+t152;
t136=t25*t151;
t152=t136+t13;
t13=t43*t126;
t136=t13+t152;
int_v_list230[2]=t136;
t13=t254*t136;
t152=t13+t147;
int_v_list330[12]=t152;
t13=t9*t5;
t147=t16+t13;
t13=t20+t147;
t16=t25*t120;
t20=t16+t13;
t13=t43*t205;
t16=t13+t20;
t13=t1*t16;
t20=t39+t2;
t2=t221+t20;
t20=t25*t214;
t39=t20+t2;
t2=t43*t217;
t20=t2+t39;
t2=t157*t20;
t39=t2+t13;
t2=t44*t16;
t13=t9*t190;
t147=t225+t13;
t13=t237+t147;
t147=t25*t205;
t171=t147+t13;
t13=t43*t222;
t147=t13+t171;
int_v_list220[0]=t147;
t13=t51*t147;
t171=t13+t2;
int_v_list230[1]=t171;
t2=t254*t171;
t13=t2+t39;
int_v_list330[11]=t13;
t2=t24*t120;
t39=t47+t2;
t2=t218+t39;
t39=t25*t111;
t47=t39+t2;
t2=t43*t88;
t39=t2+t47;
t2=t157*t39;
t47=t24*t205;
t111=t30+t47;
t30=t223+t111;
t47=t25*t88;
t111=t47+t30;
t30=t43*t169;
t47=t30+t111;
int_v_list230[0]=t47;
t30=t254*t47;
t111=t30+t2;
int_v_list330[10]=t111;
t2=t29*t231;
t30=t8*t37;
t37=t30+t2;
t2=t25*t32;
t30=t2+t37;
t2=t43*t34;
t32=t2+t30;
int_v_list330[9]=t32;
t2=t29*t77;
t30=t8*t246;
t34=t30+t2;
t2=t25*t33;
t30=t2+t34;
t2=t43*t228;
t33=t2+t30;
int_v_list330[8]=t33;
t2=t29*t109;
t30=t3+t2;
t2=t8*t220;
t3=t2+t30;
t2=t25*t74;
t30=t2+t3;
t2=t43*t80;
t3=t2+t30;
int_v_list330[7]=t3;
t2=t29*t250;
t30=t8*t132;
t34=t30+t2;
t2=t25*t58;
t30=t2+t34;
t2=t43*t52;
t34=t2+t30;
int_v_list330[6]=t34;
t2=t29*t248;
t30=t1*t17;
t37=t30+t2;
t2=t8*t263;
t30=t2+t37;
t2=t25*t93;
t37=t2+t30;
t2=t43*t141;
t30=t2+t37;
int_v_list330[5]=t30;
t2=t9*t12;
t37=t29*t63;
t52=t37+t2;
t2=t8*t131;
t37=t2+t52;
t2=t25*t106;
t52=t2+t37;
t2=t43*t137;
t37=t2+t52;
int_v_list330[4]=t37;
t2=t29*t170;
t52=t8*t183;
t58=t52+t2;
t2=t25*t161;
t52=t2+t58;
t2=t43*t167;
t58=t2+t52;
int_v_list330[3]=t58;
t2=t29*t151;
t52=t1*t116;
t63=t52+t2;
t2=t8*t126;
t52=t2+t63;
t2=t25*t146;
t63=t2+t52;
t2=t43*t136;
t52=t2+t63;
int_v_list330[2]=t52;
t2=t29*t217;
t63=t7+t2;
t2=t8*t232;
t7=t2+t63;
t2=t25*t20;
t20=t2+t7;
t2=t43*t171;
t7=t2+t20;
int_v_list330[1]=t7;
t2=t24*t16;
t20=t29*t88;
t24=t20+t2;
t2=t8*t169;
t20=t2+t24;
t2=t25*t39;
t24=t2+t20;
t2=t43*t47;
t20=t2+t24;
int_v_list330[0]=t20;
t2=t4*int_v_list003[0];
t24=t6*int_v_list002[0];
t39=t24+t2;
t2=t1*t39;
t24=t14*t10;
t39=t24+t2;
t47=int_v_oo2zeta12*t22;
t63=t47+t39;
t39=t4*t11;
t74=t39+t63;
t39=t6*t67;
t63=t39+t74;
t39=t9*t63;
t74=t29*t19;
t77=t74+t39;
t39=t8*t71;
t74=t39+t77;
t39=t4*t28;
t77=t39+t74;
t39=t6*t84;
t74=t39+t77;
int_v_list320[59]=t74;
t39=t14*t55;
t77=int_v_oo2zeta12*t118;
t80=t77+t39;
t88=t4*t54;
t93=t88+t80;
t88=t4*t55;
t106=t6*t118;
t109=t106+t88;
t88=t6*t109;
t106=t88+t93;
t88=t1*t106;
t93=t29*t66;
t120=t93+t88;
t93=t1*t118;
t126=t4*t60;
t131=t126+t93;
t126=t6*t138;
t132=t126+t131;
t126=t8*t132;
t131=t126+t120;
t120=t4*t65;
t126=t120+t131;
t120=t1*t109;
t131=t14*t60;
t136=t131+t120;
t137=int_v_oo2zeta12*t138;
t141=t137+t136;
t136=t4*t66;
t146=t136+t141;
t136=t6*t132;
t141=t136+t146;
int_v_list220[34]=t141;
t136=t6*t141;
t146=t136+t126;
int_v_list320[58]=t146;
t126=t14*t90;
t136=int_v_oo2zeta12*t154;
t151=t136+t126;
t161=t4*t89;
t167=t161+t151;
t161=t6*t172;
t169=t161+t167;
t161=t1*t169;
t167=t29*t100;
t170=t167+t161;
t167=t8*t165;
t171=t167+t170;
t167=t4*t96;
t170=t167+t171;
t167=t6*t175;
t171=t167+t170;
int_v_list320[57]=t171;
t167=t29*t125;
t170=t4*t117;
t174=t6*t202;
t183=t174+t170;
t170=t8*t183;
t174=t170+t167;
t167=t4*t124;
t170=t167+t174;
t167=t14*t117;
t174=int_v_oo2zeta12*t202;
t184=t174+t167;
t186=t4*t125;
t188=t186+t184;
t186=t6*t183;
t193=t186+t188;
int_v_list220[32]=t193;
t186=t6*t193;
t188=t186+t170;
int_v_list320[56]=t188;
t170=t29*t160;
t186=t4*t153;
t196=t6*t219;
t198=t196+t186;
t186=t8*t198;
t196=t186+t170;
t170=t4*t155;
t186=t170+t196;
t170=t14*t153;
t196=int_v_oo2zeta12*t219;
t203=t196+t170;
t204=t4*t160;
t208=t204+t203;
t203=t6*t198;
t204=t203+t208;
int_v_list220[31]=t204;
t203=t6*t204;
t208=t203+t186;
int_v_list320[55]=t208;
t186=t29*t182;
t203=t8*t233;
t209=t203+t186;
t186=t4*t181;
t4=t186+t209;
t186=t6*t241;
t6=t186+t4;
int_v_list320[54]=t6;
t4=t157*t28;
t186=t254*t84;
t203=t186+t4;
int_v_list320[53]=t203;
t4=t1*t63;
t63=t157*t65;
t186=t63+t4;
t63=t254*t141;
t209=t63+t186;
int_v_list320[52]=t209;
t63=t157*t96;
t186=t254*t175;
t214=t186+t63;
int_v_list320[51]=t214;
t63=t9*t106;
t106=t157*t124;
t186=t106+t63;
t63=t254*t193;
t106=t63+t186;
int_v_list320[50]=t106;
t63=t157*t155;
t186=t161+t63;
t63=t254*t204;
t161=t63+t186;
int_v_list320[49]=t161;
t63=t157*t181;
t186=t254*t241;
t215=t186+t63;
int_v_list320[48]=t215;
t63=t25*t28;
t28=t43*t84;
t84=t28+t63;
int_v_list320[47]=t84;
t28=t25*t65;
t63=t43*t141;
t65=t63+t28;
int_v_list320[46]=t65;
t28=t25*t96;
t63=t4+t28;
t4=t43*t175;
t28=t4+t63;
int_v_list320[45]=t28;
t4=t25*t124;
t63=t43*t193;
t96=t63+t4;
int_v_list320[44]=t96;
t4=t25*t155;
t63=t88+t4;
t4=t43*t204;
t88=t4+t63;
int_v_list320[43]=t88;
t4=t9*t169;
t63=t25*t181;
t124=t63+t4;
t4=t43*t241;
t63=t4+t124;
int_v_list320[42]=t63;
t4=t14*t19;
t124=int_v_oo2zeta12*t71;
t141=t124+t4;
t4=t157*t207;
t124=t4+t141;
t4=t157*t19;
t155=t254*t71;
t169=t155+t4;
int_v_list220[29]=t169;
t4=t254*t169;
t155=t4+t124;
int_v_list320[41]=t155;
t4=t157*t11;
t124=t254*t67;
t169=t124+t4;
t4=t1*t169;
t124=t14*t66;
t169=t124+t4;
t4=int_v_oo2zeta12*t132;
t175=t4+t169;
t169=t157*t266;
t181=t169+t175;
t169=t157*t66;
t175=t169+t162;
t162=t254*t132;
t169=t162+t175;
int_v_list220[28]=t169;
t162=t254*t169;
t169=t162+t181;
int_v_list320[40]=t169;
t162=t14*t100;
t175=int_v_oo2zeta12*t165;
t181=t175+t162;
t186=t157*t269;
t193=t186+t181;
t181=t157*t100;
t100=t254*t165;
t165=t100+t181;
int_v_list220[27]=t165;
t100=t254*t165;
t165=t100+t193;
int_v_list320[39]=t165;
t100=t157*t54;
t181=t2+t100;
t100=t254*t109;
t186=t100+t181;
t100=t9*t186;
t181=t14*t125;
t186=t181+t100;
t100=int_v_oo2zeta12*t183;
t193=t100+t186;
t186=t157*t274;
t204=t186+t193;
t186=t9*t109;
t193=t157*t125;
t207=t193+t186;
t186=t254*t183;
t193=t186+t207;
int_v_list220[26]=t193;
t186=t254*t193;
t193=t186+t204;
int_v_list320[38]=t193;
t186=t157*t89;
t204=t254*t172;
t207=t204+t186;
t186=t1*t207;
t204=t14*t160;
t207=t204+t186;
t186=int_v_oo2zeta12*t198;
t217=t186+t207;
t207=t157*t276;
t218=t207+t217;
t207=t157*t160;
t217=t163+t207;
t163=t254*t198;
t207=t163+t217;
int_v_list220[25]=t207;
t163=t254*t207;
t207=t163+t218;
int_v_list320[37]=t207;
t163=t14*t182;
t217=int_v_oo2zeta12*t233;
t218=t217+t163;
t220=t157*t283;
t221=t220+t218;
t218=t157*t182;
t182=t254*t233;
t220=t182+t218;
int_v_list220[24]=t220;
t182=t254*t220;
t218=t182+t221;
int_v_list320[36]=t218;
t182=t157*t42;
t220=t25*t19;
t19=t43*t71;
t71=t19+t220;
int_v_list220[23]=t71;
t19=t254*t71;
t220=t19+t182;
int_v_list320[35]=t220;
t19=t25*t11;
t11=t43*t67;
t67=t11+t19;
t11=t1*t67;
t19=t157*t211;
t67=t19+t11;
t19=t25*t66;
t66=t43*t132;
t132=t66+t19;
int_v_list220[22]=t132;
t19=t254*t132;
t66=t19+t67;
int_v_list320[34]=t66;
t19=t157*t135;
t67=t254*t249;
t182=t67+t19;
int_v_list320[33]=t182;
t19=t25*t54;
t54=t43*t109;
t67=t54+t19;
t19=t9*t67;
t54=t157*t123;
t109=t54+t19;
t19=t25*t125;
t54=t43*t183;
t125=t54+t19;
int_v_list220[20]=t125;
t19=t254*t125;
t54=t19+t109;
int_v_list320[32]=t54;
t19=t25*t89;
t89=t2+t19;
t2=t43*t172;
t19=t2+t89;
t2=t1*t19;
t89=t157*t45;
t109=t89+t2;
t2=t25*t160;
t89=t120+t2;
t2=t43*t198;
t120=t2+t89;
int_v_list220[19]=t120;
t2=t254*t120;
t89=t2+t109;
int_v_list320[31]=t89;
t2=t157*t187;
t109=t254*t229;
t160=t109+t2;
int_v_list320[30]=t160;
t2=t25*t42;
t42=t141+t2;
t2=t43*t71;
t71=t2+t42;
int_v_list320[29]=t71;
t2=t4+t124;
t4=t25*t211;
t42=t4+t2;
t2=t43*t132;
t4=t2+t42;
int_v_list320[28]=t4;
t2=t162+t11;
t11=t175+t2;
t2=t25*t135;
t42=t2+t11;
t2=t43*t249;
t11=t2+t42;
int_v_list320[27]=t11;
t2=t100+t181;
t42=t25*t123;
t100=t42+t2;
t2=t43*t125;
t42=t2+t100;
int_v_list320[26]=t42;
t2=t1*t67;
t67=t204+t2;
t2=t186+t67;
t67=t25*t45;
t45=t67+t2;
t2=t43*t120;
t67=t2+t45;
int_v_list320[25]=t67;
t2=t9*t19;
t19=t163+t2;
t2=t217+t19;
t19=t25*t187;
t45=t19+t2;
t2=t43*t229;
t19=t2+t45;
int_v_list320[24]=t19;
t2=t29*t179;
t45=t47+t24;
t24=t157*t82;
t47=t24+t45;
t24=t157*t10;
t10=t254*t22;
t22=t10+t24;
t10=t254*t22;
t24=t10+t47;
t10=t1*t24;
t24=t10+t2;
t2=t157*t60;
t10=t253+t2;
t2=t254*t138;
t47=t2+t10;
t2=t8*t47;
t10=t2+t24;
t2=t157*t176;
t24=t2+t10;
t2=t1*t22;
t10=t131+t2;
t2=t137+t10;
t10=t157*t179;
t22=t10+t2;
t2=t254*t47;
t10=t2+t22;
int_v_list220[16]=t10;
t2=t254*t10;
t10=t2+t24;
int_v_list320[22]=t10;
t2=t157*int_v_list003[0];
t22=t254*int_v_list002[0];
t24=t22+t2;
t2=t1*t24;
t22=t39+t2;
t2=t77+t22;
t22=t157*t206;
t24=t22+t2;
t2=t157*t55;
t22=t61+t2;
t2=t254*t118;
t39=t2+t22;
t2=t254*t39;
t22=t2+t24;
t2=t9*t22;
t22=t29*t103;
t24=t22+t2;
t2=t9*t118;
t22=t157*t117;
t47=t22+t2;
t2=t254*t202;
t22=t2+t47;
t2=t8*t22;
t47=t2+t24;
t2=t157*t216;
t24=t2+t47;
t2=t9*t39;
t39=t167+t2;
t2=t174+t39;
t39=t157*t103;
t47=t39+t2;
t2=t254*t22;
t22=t2+t47;
int_v_list220[14]=t22;
t2=t254*t22;
t22=t2+t24;
int_v_list320[20]=t22;
t2=t157*t166;
t24=t151+t2;
t2=t157*t90;
t39=t254*t154;
t47=t39+t2;
t2=t254*t47;
t39=t2+t24;
t2=t1*t39;
t24=t29*t91;
t39=t24+t2;
t2=t157*t153;
t24=t156+t2;
t2=t254*t219;
t61=t2+t24;
t2=t8*t61;
t24=t2+t39;
t2=t157*t192;
t39=t2+t24;
t2=t1*t47;
t24=t170+t2;
t2=t196+t24;
t24=t157*t91;
t47=t24+t2;
t2=t254*t61;
t24=t2+t47;
int_v_list220[13]=t24;
t2=t254*t24;
t24=t2+t39;
int_v_list320[19]=t24;
t2=t14*t238;
t39=int_v_oo2zeta12*t40;
t47=t39+t2;
t2=t157*t236;
t39=t2+t47;
t2=t157*t238;
t47=t254*t40;
t61=t47+t2;
int_v_list220[11]=t61;
t2=t254*t61;
t47=t2+t39;
int_v_list320[17]=t47;
t2=t14*t247;
t39=t157*t112;
t61=t254*t133;
t77=t61+t39;
t39=t1*t77;
t61=t39+t2;
t2=t25*t60;
t39=t43*t138;
t60=t39+t2;
t2=int_v_oo2zeta12*t60;
t39=t2+t61;
t2=t157*t57;
t57=t2+t39;
t2=t157*t247;
t39=t87+t2;
t2=t254*t60;
t61=t2+t39;
int_v_list220[10]=t61;
t2=t254*t61;
t39=t2+t57;
int_v_list320[16]=t39;
t2=t14*t98;
t57=int_v_oo2zeta12*t38;
t61=t57+t2;
t2=t157*t145;
t57=t2+t61;
t2=t157*t98;
t61=t254*t38;
t77=t61+t2;
int_v_list220[9]=t77;
t2=t254*t77;
t61=t2+t57;
int_v_list320[15]=t61;
t2=t157*t92;
t57=t25*int_v_list003[0];
t77=t43*int_v_list002[0];
t82=t77+t57;
t57=t1*t82;
t77=t57+t2;
t2=t25*t55;
t55=t43*t118;
t82=t55+t2;
t2=t254*t82;
t55=t2+t77;
t2=t9*t55;
t55=t14*t115;
t77=t55+t2;
t2=t25*t117;
t55=t43*t202;
t87=t55+t2;
t2=int_v_oo2zeta12*t87;
t55=t2+t77;
t2=t157*t53;
t53=t2+t55;
t2=t9*t82;
t55=t157*t115;
t77=t55+t2;
t2=t254*t87;
t55=t2+t77;
int_v_list220[8]=t55;
t2=t254*t55;
t55=t2+t53;
int_v_list320[14]=t55;
t2=t157*t5;
t53=t254*t190;
t77=t53+t2;
t2=t1*t77;
t53=t14*t158;
t77=t53+t2;
t2=t25*t153;
t53=t93+t2;
t2=t43*t219;
t90=t2+t53;
t2=int_v_oo2zeta12*t90;
t53=t2+t77;
t2=t157*t56;
t56=t2+t53;
t2=t1*t190;
t53=t157*t158;
t77=t53+t2;
t2=t254*t90;
t53=t2+t77;
int_v_list220[7]=t53;
t2=t254*t53;
t53=t2+t56;
int_v_list320[13]=t53;
t2=t14*t205;
t14=int_v_oo2zeta12*t222;
t56=t14+t2;
t2=t157*t212;
t14=t2+t56;
t2=t157*t205;
t56=t254*t222;
t77=t56+t2;
int_v_list220[6]=t77;
t2=t254*t77;
t56=t2+t14;
int_v_list320[12]=t56;
t2=t157*t68;
t14=t254*t75;
t77=t14+t2;
int_v_list320[11]=t77;
t2=t157*t17;
t14=t25*t112;
t91=t45+t14;
t14=t43*t133;
t45=t14+t91;
t14=t1*t45;
t45=t14+t2;
t2=t137+t131;
t91=t25*t247;
t93=t91+t2;
t2=t43*t60;
t91=t2+t93;
int_v_list220[4]=t91;
t2=t254*t91;
t93=t2+t45;
int_v_list320[10]=t93;
t2=t157*t12;
t45=t254*t140;
t100=t45+t2;
int_v_list320[9]=t100;
t2=t25*t92;
t45=t80+t2;
t2=t43*t82;
t80=t2+t45;
t2=t9*t80;
t45=t157*t116;
t92=t45+t2;
t2=t25*t115;
t45=t184+t2;
t2=t43*t87;
t103=t2+t45;
int_v_list220[2]=t103;
t2=t254*t103;
t45=t2+t92;
int_v_list320[8]=t45;
t2=t126+t57;
t57=t136+t2;
t2=t25*t5;
t5=t2+t57;
t2=t43*t190;
t57=t2+t5;
t2=t1*t57;
t5=t157*t143;
t92=t5+t2;
t2=t1*t82;
t5=t170+t2;
t2=t196+t5;
t5=t25*t158;
t82=t5+t2;
t2=t43*t90;
t5=t2+t82;
int_v_list220[1]=t5;
t2=t254*t5;
t82=t2+t92;
int_v_list320[7]=t82;
t2=t157*t16;
t92=t254*t147;
t109=t92+t2;
int_v_list320[6]=t109;
t2=t29*t238;
t92=t8*t40;
t40=t92+t2;
t2=t25*t68;
t68=t2+t40;
t2=t43*t75;
t40=t2+t68;
int_v_list320[5]=t40;
t2=t29*t247;
t68=t8*t60;
t60=t68+t2;
t2=t25*t17;
t17=t2+t60;
t2=t43*t91;
t60=t2+t17;
int_v_list320[4]=t60;
t2=t29*t98;
t17=t14+t2;
t2=t8*t38;
t14=t2+t17;
t2=t25*t12;
t12=t2+t14;
t2=t43*t140;
t14=t2+t12;
int_v_list320[3]=t14;
t2=t29*t115;
t12=t8*t87;
t17=t12+t2;
t2=t25*t116;
t12=t2+t17;
t2=t43*t103;
t17=t2+t12;
int_v_list320[2]=t17;
t2=t29*t158;
t12=t1*t80;
t1=t12+t2;
t2=t8*t90;
t12=t2+t1;
t1=t25*t143;
t2=t1+t12;
t1=t43*t5;
t5=t1+t2;
int_v_list320[1]=t5;
t1=t9*t57;
t2=t29*t205;
t12=t2+t1;
t1=t8*t222;
t2=t1+t12;
t1=t25*t16;
t8=t1+t2;
t1=t43*t147;
t2=t1+t8;
int_v_list320[0]=t2;
t1=t9*t130;
t8=t44*t128;
t12=t8+t1;
t1=t51*t134;
t8=t1+t12;
int_v_list230[28]=t8;
t1=t70*t128;
t12=t86*t134;
t16=t12+t1;
int_v_list230[27]=t16;
t1=t9*t189;
t12=t44*t73;
t25=t12+t1;
t1=t51*t180;
t12=t1+t25;
int_v_list230[25]=t12;
t1=t9*t224;
t9=t44*t177;
t25=t9+t1;
t1=t51*t230;
t9=t1+t25;
int_v_list230[21]=t9;
return 1;}
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i2323AB.cc����������������������������������������������������0000644�0013352�0000144�00000121216�07713556646�020337� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i2323eAB(){
/* the cost is 2048 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
double t125;
double t126;
double t127;
double t128;
double t129;
double t130;
double t131;
double t132;
double t133;
double t134;
double t135;
double t136;
double t137;
double t138;
double t139;
double t140;
double t141;
double t142;
double t143;
double t144;
double t145;
double t146;
double t147;
double t148;
double t149;
double t150;
double t151;
double t152;
double t153;
double t154;
double t155;
double t156;
double t157;
double t158;
double t159;
double t160;
double t161;
double t162;
double t163;
double t164;
double t165;
double t166;
double t167;
double t168;
double t169;
double t170;
double t171;
double t172;
double t173;
double t174;
double t175;
double t176;
double t177;
double t178;
double t179;
double t180;
double t181;
double t182;
double t183;
double t184;
double t185;
double t186;
double t187;
double t188;
double t189;
double t190;
double t191;
double t192;
double t193;
double t194;
double t195;
double t196;
double t197;
double t198;
double t199;
double t200;
double t201;
double t202;
double t203;
double t204;
double t205;
double t206;
double t207;
double t208;
double t209;
double t210;
double t211;
double t212;
double t213;
double t214;
double t215;
double t216;
double t217;
double t218;
double t219;
double t220;
double t221;
double t222;
double t223;
double t224;
double t225;
double t226;
double t227;
double t228;
double t229;
double t230;
double t231;
double t232;
double t233;
double t234;
double t235;
double t236;
double t237;
double t238;
double t239;
double t240;
double t241;
double t242;
double t243;
double t244;
double t245;
double t246;
double t247;
double t248;
double t249;
double t250;
double t251;
double t252;
double t253;
double t254;
double t255;
double t256;
double t257;
double t258;
double t259;
double t260;
double t261;
double t262;
double t263;
double t264;
double t265;
double t266;
double t267;
double t268;
double t269;
double t270;
double t271;
double t272;
double t273;
double t274;
double t275;
double t276;
double t277;
double t278;
double t279;
double t280;
double t281;
double t282;
double t283;
t1=0.5*int_v_ooze;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=int_v_W0-int_v_p340;
double*restrictxx int_v_list004=int_v_list00[4];
t4=t3*int_v_list004[0];
t5=int_v_p340-int_v_r30;
t6=t5*int_v_list003[0];
t7=t6+t4;
t4=int_v_W0-int_v_p120;
t6=t4*t7;
t8=t6+t2;
t6=2*int_v_ooze;
t9=t6*0.5;
t10=t9*t8;
t11=int_v_zeta12*int_v_ooze;
t12=int_v_oo2zeta34*t11;
t11=(-1)*t12;
t12=t11*int_v_list003[0];
double*restrictxx int_v_list002=int_v_list00[2];
t13=int_v_oo2zeta34*int_v_list002[0];
t14=t13+t12;
t12=t3*t7;
t13=t12+t14;
t12=t3*int_v_list003[0];
t15=t5*int_v_list002[0];
t16=t15+t12;
t12=t5*t16;
t15=t12+t13;
t12=int_v_zeta34*int_v_ooze;
t13=int_v_oo2zeta12*t12;
t12=(-1)*t13;
t13=t12*t15;
t17=t13+t10;
t10=t11*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t18=int_v_oo2zeta34*int_v_list001[0];
t19=t18+t10;
t10=t3*t16;
t18=t10+t19;
t10=t3*int_v_list002[0];
t20=t5*int_v_list001[0];
t21=t20+t10;
t10=t5*t21;
t20=t10+t18;
t10=int_v_oo2zeta12*t20;
t18=t10+t17;
t17=t9*t7;
t22=t11*int_v_list004[0];
t23=int_v_oo2zeta34*int_v_list003[0];
t24=t23+t22;
double*restrictxx int_v_list005=int_v_list00[5];
t22=t3*int_v_list005[0];
t23=t5*int_v_list004[0];
t25=t23+t22;
t22=t3*t25;
t23=t22+t24;
t22=t5*t7;
t26=t22+t23;
t22=t4*t26;
t23=t22+t17;
t17=t4*t23;
t22=t17+t18;
t17=int_v_ooze*3;
t18=0.5*t17;
t17=t18*t22;
t27=t18*t15;
t28=int_v_zeta12*t6;
t29=int_v_oo2zeta34*t28;
t28=t29*(-1);
t29=t28*t7;
t30=int_v_oo2zeta34*2;
t31=t30*t16;
t32=t31+t29;
t29=t3*t26;
t31=t29+t32;
t29=t5*t15;
t32=t29+t31;
t29=t4*t32;
t31=t29+t27;
t27=int_v_zeta34*t6;
t6=int_v_oo2zeta12*t27;
t27=(-1)*t6;
t6=t27*t31;
t29=t6+t17;
t6=t18*t20;
t17=t28*t16;
t33=t30*t21;
t34=t33+t17;
t17=t3*t15;
t33=t17+t34;
t17=t5*t20;
t34=t17+t33;
t17=t4*t34;
t33=t17+t6;
t6=int_v_oo2zeta12*2;
t17=t6*t33;
t35=t17+t29;
t17=t18*t23;
t29=t12*t32;
t36=t29+t17;
t17=int_v_oo2zeta12*t34;
t37=t17+t36;
t36=t18*t26;
t38=t28*t25;
t39=t30*t7;
t40=t39+t38;
t38=t11*int_v_list005[0];
t39=int_v_oo2zeta34*int_v_list004[0];
t41=t39+t38;
double*restrictxx int_v_list006=int_v_list00[6];
t38=t3*int_v_list006[0];
t39=t5*int_v_list005[0];
t42=t39+t38;
t38=t3*t42;
t39=t38+t41;
t38=t5*t25;
t43=t38+t39;
t38=t3*t43;
t39=t38+t40;
t38=t5*t26;
t40=t38+t39;
t38=t4*t40;
t39=t38+t36;
t36=t4*t39;
t38=t36+t37;
t36=t4*t38;
t37=t36+t35;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list33=int_v_list3[3];
double*restrictxx int_v_list330=int_v_list33[0];
int_v_list330[99]=t37;
t35=int_v_W2-int_v_p342;
t36=t35*int_v_list004[0];
t44=int_v_p342-int_v_r32;
t45=t44*int_v_list003[0];
t46=t45+t36;
t36=t4*t46;
t45=t1*t36;
t47=t35*t7;
t48=t44*t16;
t49=t48+t47;
t47=t12*t49;
t48=t47+t45;
t50=t35*t16;
t51=t44*t21;
t52=t51+t50;
t50=int_v_oo2zeta12*t52;
t51=t50+t48;
t48=t1*t46;
t53=t35*t25;
t54=t44*t7;
t55=t54+t53;
t53=t4*t55;
t54=t53+t48;
t53=t4*t54;
t56=t53+t51;
t51=t9*t56;
t53=t9*t49;
t57=t35*t26;
t58=t44*t15;
t59=t58+t57;
t57=t4*t59;
t58=t57+t53;
t57=t27*t58;
t60=t57+t51;
t57=t9*t52;
t61=t35*t15;
t62=t44*t20;
t63=t62+t61;
t61=t4*t63;
t62=t61+t57;
t61=t6*t62;
t64=t61+t60;
t60=t9*t54;
t61=t12*t59;
t65=t61+t60;
t66=int_v_oo2zeta12*t63;
t67=t66+t65;
t65=t9*t55;
t68=t35*t43;
t69=t44*t26;
t70=t69+t68;
t68=t4*t70;
t69=t68+t65;
t68=t4*t69;
t71=t68+t67;
t67=t4*t71;
t68=t67+t64;
int_v_list330[98]=t68;
t64=int_v_W1-int_v_p341;
t67=t64*int_v_list004[0];
t72=int_v_p341-int_v_r31;
t73=t72*int_v_list003[0];
t74=t73+t67;
t67=t4*t74;
t73=t1*t67;
t75=t64*t7;
t76=t72*t16;
t77=t76+t75;
t75=t12*t77;
t76=t75+t73;
t78=t64*t16;
t79=t72*t21;
t80=t79+t78;
t78=int_v_oo2zeta12*t80;
t79=t78+t76;
t76=t1*t74;
t81=t64*t25;
t82=t72*t7;
t83=t82+t81;
t81=t4*t83;
t82=t81+t76;
t81=t4*t82;
t84=t81+t79;
t79=t9*t84;
t81=t9*t77;
t85=t64*t26;
t86=t72*t15;
t87=t86+t85;
t85=t4*t87;
t86=t85+t81;
t85=t27*t86;
t88=t85+t79;
t85=t9*t80;
t89=t64*t15;
t90=t72*t20;
t91=t90+t89;
t89=t4*t91;
t90=t89+t85;
t89=t6*t90;
t92=t89+t88;
t88=t9*t82;
t89=t12*t87;
t93=t89+t88;
t94=int_v_oo2zeta12*t91;
t95=t94+t93;
t93=t9*t83;
t96=t64*t43;
t43=t72*t26;
t97=t43+t96;
t43=t4*t97;
t96=t43+t93;
t43=t4*t96;
t98=t43+t95;
t43=t4*t98;
t95=t43+t92;
int_v_list330[97]=t95;
t43=t35*t46;
t92=t14+t43;
t43=t35*int_v_list003[0];
t99=t44*int_v_list002[0];
t100=t99+t43;
t43=t44*t100;
t99=t43+t92;
t43=t12*t99;
t92=t35*t100;
t101=t19+t92;
t92=t35*int_v_list002[0];
t102=t44*int_v_list001[0];
t103=t102+t92;
t92=t44*t103;
t102=t92+t101;
t92=int_v_oo2zeta12*t102;
t101=t92+t43;
t104=t35*int_v_list005[0];
t105=t44*int_v_list004[0];
t106=t105+t104;
t104=t35*t106;
t105=t24+t104;
t104=t44*t46;
t107=t104+t105;
t104=t4*t107;
t105=t4*t104;
t108=t105+t101;
t105=t1*t108;
t109=t1*t99;
t110=t11*t7;
t111=int_v_oo2zeta34*t16;
t112=t111+t110;
t110=t35*t55;
t111=t110+t112;
t110=t44*t49;
t113=t110+t111;
t110=t4*t113;
t111=t110+t109;
t110=t27*t111;
t114=t110+t105;
t110=t1*t102;
t115=t11*t16;
t116=int_v_oo2zeta34*t21;
t117=t116+t115;
t115=t35*t49;
t116=t115+t117;
t115=t44*t52;
t118=t115+t116;
t115=t4*t118;
t116=t115+t110;
t115=t6*t116;
t119=t115+t114;
t114=t1*t104;
t115=t12*t113;
t120=t115+t114;
t121=int_v_oo2zeta12*t118;
t122=t121+t120;
t120=t1*t107;
t123=t11*t25;
t124=int_v_oo2zeta34*t7;
t125=t124+t123;
t123=t35*t42;
t124=t44*t25;
t126=t124+t123;
t123=t35*t126;
t124=t123+t125;
t123=t44*t55;
t126=t123+t124;
t123=t4*t126;
t124=t123+t120;
t123=t4*t124;
t127=t123+t122;
t122=t4*t127;
t123=t122+t119;
int_v_list330[96]=t123;
t119=t35*t74;
t122=t64*int_v_list003[0];
t128=t72*int_v_list002[0];
t129=t128+t122;
t122=t44*t129;
t128=t122+t119;
t119=t12*t128;
t122=t35*t129;
t130=t64*int_v_list002[0];
t131=t72*int_v_list001[0];
t132=t131+t130;
t130=t44*t132;
t131=t130+t122;
t122=int_v_oo2zeta12*t131;
t130=t122+t119;
t133=t64*int_v_list005[0];
t134=t72*int_v_list004[0];
t135=t134+t133;
t133=t35*t135;
t134=t44*t74;
t136=t134+t133;
t133=t4*t136;
t134=t4*t133;
t137=t134+t130;
t130=t1*t137;
t134=t1*t128;
t138=t35*t83;
t139=t44*t77;
t140=t139+t138;
t138=t4*t140;
t139=t138+t134;
t134=t27*t139;
t138=t134+t130;
t130=t1*t131;
t134=t35*t77;
t141=t44*t80;
t142=t141+t134;
t134=t4*t142;
t141=t134+t130;
t130=t6*t141;
t134=t130+t138;
t130=t1*t133;
t138=t12*t140;
t143=t138+t130;
t130=int_v_oo2zeta12*t142;
t144=t130+t143;
t143=t1*t136;
t145=t64*t42;
t42=t72*t25;
t25=t42+t145;
t42=t35*t25;
t145=t44*t83;
t146=t145+t42;
t42=t4*t146;
t145=t42+t143;
t42=t4*t145;
t143=t42+t144;
t42=t4*t143;
t144=t42+t134;
int_v_list330[95]=t144;
t42=t64*t74;
t134=t14+t42;
t14=t72*t129;
t42=t14+t134;
t14=t12*t42;
t134=t64*t129;
t147=t19+t134;
t19=t72*t132;
t134=t19+t147;
t19=int_v_oo2zeta12*t134;
t147=t19+t14;
t148=t64*t135;
t149=t24+t148;
t24=t72*t74;
t148=t24+t149;
t24=t4*t148;
t149=t4*t24;
t150=t149+t147;
t149=t1*t150;
t151=t1*t42;
t152=t64*t83;
t153=t112+t152;
t112=t72*t77;
t152=t112+t153;
t112=t4*t152;
t153=t112+t151;
t112=t27*t153;
t154=t112+t149;
t112=t1*t134;
t155=t64*t77;
t156=t117+t155;
t117=t72*t80;
t155=t117+t156;
t117=t4*t155;
t156=t117+t112;
t117=t6*t156;
t157=t117+t154;
t117=t1*t24;
t154=t12*t152;
t158=t154+t117;
t159=int_v_oo2zeta12*t155;
t160=t159+t158;
t158=t1*t148;
t161=t64*t25;
t162=t125+t161;
t125=t72*t83;
t161=t125+t162;
t125=t4*t161;
t162=t125+t158;
t125=t4*t162;
t163=t125+t160;
t125=t4*t163;
t160=t125+t157;
int_v_list330[94]=t160;
t125=t28*t46;
t157=t30*t100;
t164=t157+t125;
t125=t35*t107;
t157=t125+t164;
t125=t44*t99;
t164=t125+t157;
t125=t4*t164;
t157=t27*t125;
t165=t28*t100;
t166=t30*t103;
t167=t166+t165;
t165=t35*t99;
t166=t165+t167;
t165=t44*t102;
t167=t165+t166;
t165=t4*t167;
t166=t6*t165;
t168=t166+t157;
t157=t12*t164;
t166=int_v_oo2zeta12*t167;
t169=t166+t157;
t170=t28*t106;
t171=t30*t46;
t172=t171+t170;
t170=t35*int_v_list006[0];
t171=t44*int_v_list005[0];
t173=t171+t170;
t170=t35*t173;
t171=t41+t170;
t170=t44*t106;
t106=t170+t171;
t170=t35*t106;
t106=t170+t172;
t170=t44*t107;
t171=t170+t106;
t106=t4*t171;
t170=t4*t106;
t172=t170+t169;
t170=t4*t172;
t173=t170+t168;
int_v_list330[93]=t173;
t168=t11*t74;
t170=int_v_oo2zeta34*t129;
t174=t170+t168;
t168=t35*t136;
t170=t168+t174;
t168=t44*t128;
t174=t168+t170;
t168=t4*t174;
t170=t27*t168;
t175=t11*t129;
t176=int_v_oo2zeta34*t132;
t177=t176+t175;
t175=t35*t128;
t176=t175+t177;
t175=t44*t131;
t177=t175+t176;
t175=t4*t177;
t176=t6*t175;
t178=t176+t170;
t170=t12*t174;
t176=int_v_oo2zeta12*t177;
t179=t176+t170;
t180=t11*t135;
t181=int_v_oo2zeta34*t74;
t182=t181+t180;
t180=t64*int_v_list006[0];
t181=t72*int_v_list005[0];
t183=t181+t180;
t180=t35*t183;
t181=t44*t135;
t184=t181+t180;
t180=t35*t184;
t181=t180+t182;
t180=t44*t136;
t182=t180+t181;
t180=t4*t182;
t181=t4*t180;
t184=t181+t179;
t179=t4*t184;
t181=t179+t178;
int_v_list330[92]=t181;
t178=t35*t148;
t179=t44*t42;
t185=t179+t178;
t178=t4*t185;
t179=t27*t178;
t186=t35*t42;
t187=t44*t134;
t188=t187+t186;
t186=t4*t188;
t187=t6*t186;
t189=t187+t179;
t179=t12*t185;
t187=int_v_oo2zeta12*t188;
t190=t187+t179;
t191=t64*t183;
t183=t41+t191;
t41=t72*t135;
t191=t41+t183;
t41=t35*t191;
t183=t44*t148;
t192=t183+t41;
t41=t4*t192;
t183=t4*t41;
t193=t183+t190;
t183=t4*t193;
t190=t183+t189;
int_v_list330[91]=t190;
t183=t28*t74;
t189=t30*t129;
t194=t189+t183;
t183=t64*t148;
t189=t183+t194;
t183=t72*t42;
t194=t183+t189;
t183=t4*t194;
t189=t27*t183;
t195=t28*t129;
t196=t30*t132;
t197=t196+t195;
t195=t64*t42;
t196=t195+t197;
t195=t72*t134;
t197=t195+t196;
t195=t4*t197;
t196=t6*t195;
t198=t196+t189;
t189=t12*t194;
t196=int_v_oo2zeta12*t197;
t199=t196+t189;
t200=t28*t135;
t135=t30*t74;
t201=t135+t200;
t135=t64*t191;
t191=t135+t201;
t135=t72*t148;
t200=t135+t191;
t135=t4*t200;
t191=t4*t135;
t201=t191+t199;
t191=t4*t201;
t202=t191+t198;
int_v_list330[90]=t202;
t191=int_v_W2-int_v_p122;
t198=t191*t38;
int_v_list330[89]=t198;
t203=t1*t22;
t204=t191*t71;
t205=t204+t203;
int_v_list330[88]=t205;
t204=t191*t98;
int_v_list330[87]=t204;
t206=t191*t127;
t207=t51+t206;
int_v_list330[86]=t207;
t51=t1*t84;
t206=t191*t143;
t208=t206+t51;
int_v_list330[85]=t208;
t51=t191*t163;
int_v_list330[84]=t51;
t206=t18*t108;
t209=t191*t172;
t210=t209+t206;
int_v_list330[83]=t210;
t206=t9*t137;
t209=t191*t184;
t211=t209+t206;
int_v_list330[82]=t211;
t209=t191*t193;
t212=t149+t209;
int_v_list330[81]=t212;
t149=t191*t201;
int_v_list330[80]=t149;
t209=int_v_W1-int_v_p121;
t213=t38*t209;
int_v_list330[79]=t213;
t38=t209*t71;
int_v_list330[78]=t38;
t71=t209*t98;
t98=t203+t71;
int_v_list330[77]=t98;
t71=t209*t127;
int_v_list330[76]=t71;
t127=t209*t143;
t143=t1*t56;
t203=t143+t127;
int_v_list330[75]=t203;
t127=t209*t163;
t143=t79+t127;
int_v_list330[74]=t143;
t79=t209*t172;
int_v_list330[73]=t79;
t127=t209*t184;
t163=t105+t127;
int_v_list330[72]=t163;
t105=t209*t193;
t127=t206+t105;
int_v_list330[71]=t127;
t105=t18*t150;
t172=t209*t201;
t184=t172+t105;
int_v_list330[70]=t184;
t105=t12*t31;
t172=int_v_oo2zeta12*t33;
t33=t172+t105;
t105=t191*t39;
t172=t191*t105;
t105=t172+t33;
int_v_list330[69]=t105;
t172=t191*t23;
t193=t1*t172;
t201=t12*t58;
t206=t201+t193;
t193=int_v_oo2zeta12*t62;
t62=t193+t206;
t206=t1*t23;
t214=t191*t69;
t215=t214+t206;
t214=t191*t215;
t215=t214+t62;
int_v_list330[68]=t215;
t62=t12*t86;
t214=int_v_oo2zeta12*t90;
t90=t214+t62;
t216=t191*t96;
t217=t191*t216;
t216=t217+t90;
int_v_list330[67]=t216;
t90=t1*t8;
t217=t191*t54;
t218=t217+t90;
t217=t9*t218;
t219=t12*t111;
t220=t219+t217;
t217=int_v_oo2zeta12*t116;
t116=t217+t220;
t220=t191*t124;
t221=t60+t220;
t60=t191*t221;
t220=t60+t116;
int_v_list330[66]=t220;
t60=t191*t82;
t116=t1*t60;
t221=t12*t139;
t222=t221+t116;
t116=int_v_oo2zeta12*t141;
t141=t116+t222;
t222=t1*t82;
t223=t191*t145;
t224=t223+t222;
t222=t191*t224;
t223=t222+t141;
int_v_list330[65]=t223;
t141=t12*t153;
t222=int_v_oo2zeta12*t156;
t156=t222+t141;
t224=t191*t162;
t225=t191*t224;
t224=t225+t156;
int_v_list330[64]=t224;
t156=t9*t36;
t225=t191*t104;
t226=t225+t156;
t156=t18*t226;
t225=t12*t125;
t227=t225+t156;
t156=int_v_oo2zeta12*t165;
t165=t156+t227;
t227=t18*t104;
t228=t191*t106;
t229=t228+t227;
t227=t191*t229;
t228=t227+t165;
int_v_list330[63]=t228;
t165=t191*t133;
t227=t73+t165;
t73=t9*t227;
t165=t12*t168;
t229=t165+t73;
t73=int_v_oo2zeta12*t175;
t175=t73+t229;
t229=t9*t133;
t230=t191*t180;
t231=t230+t229;
t230=t191*t231;
t231=t230+t175;
int_v_list330[62]=t231;
t175=t191*t24;
t230=t1*t175;
t232=t12*t178;
t233=t232+t230;
t230=int_v_oo2zeta12*t186;
t186=t230+t233;
t233=t191*t41;
t234=t117+t233;
t117=t191*t234;
t233=t117+t186;
int_v_list330[61]=t233;
t117=t12*t183;
t186=int_v_oo2zeta12*t195;
t195=t186+t117;
t234=t191*t135;
t235=t191*t234;
t234=t235+t195;
int_v_list330[60]=t234;
t195=t209*t39;
t39=t191*t195;
int_v_list330[59]=t39;
t235=t209*t23;
t23=t1*t235;
t236=t209*t69;
t69=t191*t236;
t237=t69+t23;
int_v_list330[58]=t237;
t69=t209*t96;
t96=t206+t69;
t69=t191*t96;
int_v_list330[57]=t69;
t206=t209*t54;
t238=t9*t206;
t239=t209*t124;
t124=t191*t239;
t240=t124+t238;
int_v_list330[56]=t240;
t124=t209*t82;
t82=t90+t124;
t90=t1*t82;
t124=t209*t145;
t145=t1*t54;
t54=t145+t124;
t124=t191*t54;
t145=t124+t90;
int_v_list330[55]=t145;
t90=t209*t162;
t124=t88+t90;
t88=t191*t124;
int_v_list330[54]=t88;
t90=t209*t104;
t104=t18*t90;
t162=t209*t106;
t106=t191*t162;
t238=t106+t104;
int_v_list330[53]=t238;
t104=t209*t133;
t106=t45+t104;
t45=t9*t106;
t104=t209*t180;
t133=t114+t104;
t104=t191*t133;
t114=t104+t45;
int_v_list330[52]=t114;
t104=t9*t67;
t180=t209*t24;
t241=t180+t104;
t104=t1*t241;
t180=t209*t41;
t41=t229+t180;
t180=t191*t41;
t229=t180+t104;
int_v_list330[51]=t229;
t104=t18*t24;
t24=t209*t135;
t135=t24+t104;
t24=t191*t135;
int_v_list330[50]=t24;
t104=t209*t195;
t180=t33+t104;
int_v_list330[49]=t180;
t33=t193+t201;
t104=t209*t236;
t193=t104+t33;
int_v_list330[48]=t193;
t33=t62+t23;
t23=t214+t33;
t33=t209*t96;
t62=t33+t23;
int_v_list330[47]=t62;
t23=t217+t219;
t33=t209*t239;
t96=t33+t23;
int_v_list330[46]=t96;
t23=t1*t206;
t33=t221+t23;
t23=t116+t33;
t33=t209*t54;
t54=t33+t23;
int_v_list330[45]=t54;
t23=t9*t82;
t33=t141+t23;
t23=t222+t33;
t33=t209*t124;
t104=t33+t23;
int_v_list330[44]=t104;
t23=t156+t225;
t33=t209*t162;
t116=t33+t23;
int_v_list330[43]=t116;
t23=t1*t90;
t33=t165+t23;
t23=t73+t33;
t33=t209*t133;
t73=t33+t23;
int_v_list330[42]=t73;
t23=t232+t45;
t33=t230+t23;
t23=t209*t41;
t41=t23+t33;
int_v_list330[41]=t41;
t23=t18*t241;
t33=t117+t23;
t23=t186+t33;
t33=t209*t135;
t45=t33+t23;
int_v_list330[40]=t45;
t23=t191*t32;
t33=t27*t23;
t117=t191*t34;
t124=t6*t117;
t117=t124+t33;
t33=t17+t29;
t17=t191*t40;
t29=t191*t17;
t17=t29+t33;
t29=t191*t17;
t17=t29+t117;
int_v_list330[39]=t17;
t29=t191*t59;
t117=t1*t15;
t124=t117+t29;
t29=t27*t124;
t133=t10+t13;
t10=t191*t26;
t13=t191*t10;
t135=t13+t133;
t13=t1*t135;
t141=t13+t29;
t13=t191*t63;
t29=t1*t20;
t156=t29+t13;
t13=t6*t156;
t156=t13+t141;
t13=t1*t10;
t10=t61+t13;
t13=t66+t10;
t10=t191*t70;
t141=t1*t26;
t162=t141+t10;
t10=t191*t162;
t162=t10+t13;
t10=t191*t162;
t13=t10+t156;
int_v_list330[38]=t13;
t10=t191*t87;
t156=t27*t10;
t162=t191*t91;
t165=t6*t162;
t162=t165+t156;
t156=t94+t89;
t165=t191*t97;
t186=t191*t165;
t165=t186+t156;
t156=t191*t165;
t165=t156+t162;
int_v_list330[37]=t165;
t156=t191*t7;
t162=t1*t156;
t186=t47+t162;
t162=t50+t186;
t186=t191*t55;
t195=t1*t7;
t201=t195+t186;
t186=t191*t201;
t214=t186+t162;
t162=t9*t214;
t186=t191*t113;
t217=t53+t186;
t53=t27*t217;
t186=t53+t162;
t53=t191*t118;
t162=t57+t53;
t53=t6*t162;
t57=t53+t186;
t53=t9*t201;
t162=t115+t53;
t53=t121+t162;
t162=t191*t126;
t186=t65+t162;
t65=t191*t186;
t162=t65+t53;
t53=t191*t162;
t65=t53+t57;
int_v_list330[36]=t65;
t53=t78+t75;
t57=t191*t83;
t162=t191*t57;
t186=t162+t53;
t53=t18*t186;
t162=t27*t57;
t57=t191*t77;
t201=t6*t57;
t219=t201+t162;
t162=t12*t83;
t201=int_v_oo2zeta12*t77;
t221=t201+t162;
t162=t191*t25;
t25=t191*t162;
t162=t25+t221;
t25=t191*t162;
t162=t25+t219;
t25=t35*t162;
t162=t25+t53;
t25=t27*t57;
t53=t191*t80;
t201=t6*t53;
t53=t201+t25;
t25=t191*t186;
t201=t25+t53;
double**restrictxx int_v_list32=int_v_list3[2];
double*restrictxx int_v_list320=int_v_list32[0];
int_v_list320[21]=t201;
t25=t44*t201;
t53=t25+t162;
int_v_list330[35]=t53;
t25=t191*t152;
t162=t27*t25;
t201=t191*t155;
t219=t6*t201;
t201=t219+t162;
t162=t159+t154;
t219=t191*t161;
t221=t191*t219;
t219=t221+t162;
t162=t191*t219;
t219=t162+t201;
int_v_list330[34]=t219;
t162=t191*t46;
t201=t2+t162;
t162=t9*t201;
t221=t43+t162;
t43=t92+t221;
t92=t9*t46;
t162=t191*t107;
t221=t162+t92;
t92=t191*t221;
t162=t92+t43;
t43=t18*t162;
t92=t18*t99;
t222=t191*t164;
t225=t222+t92;
t92=t27*t225;
t222=t92+t43;
t43=t18*t102;
t92=t191*t167;
t230=t92+t43;
t43=t6*t230;
t92=t43+t222;
t43=t18*t221;
t221=t157+t43;
t43=t166+t221;
t157=t18*t107;
t166=t191*t171;
t221=t166+t157;
t157=t191*t221;
t166=t157+t43;
t43=t191*t166;
t157=t43+t92;
int_v_list330[33]=t157;
t43=t191*t74;
t92=t1*t43;
t166=t119+t92;
t92=t122+t166;
t166=t191*t136;
t221=t76+t166;
t76=t191*t221;
t166=t76+t92;
t76=t9*t166;
t92=t9*t128;
t222=t191*t174;
t230=t222+t92;
t222=t27*t230;
t232=t222+t76;
t76=t9*t131;
t222=t191*t177;
t236=t222+t76;
t222=t6*t236;
t236=t222+t232;
t222=t9*t221;
t221=t170+t222;
t222=t176+t221;
t221=t9*t136;
t232=t191*t182;
t239=t232+t221;
t232=t191*t239;
t239=t232+t222;
t222=t191*t239;
t232=t222+t236;
int_v_list330[32]=t232;
t222=t191*t148;
t236=t191*t222;
t239=t147+t236;
t147=t1*t239;
t236=t191*t185;
t242=t151+t236;
t151=t27*t242;
t236=t151+t147;
t147=t191*t188;
t151=t112+t147;
t112=t6*t151;
t147=t112+t236;
t112=t1*t222;
t151=t179+t112;
t112=t187+t151;
t151=t191*t192;
t222=t158+t151;
t151=t191*t222;
t158=t151+t112;
t112=t191*t158;
t151=t112+t147;
int_v_list330[31]=t151;
t112=t191*t194;
t147=t27*t112;
t158=t191*t197;
t222=t6*t158;
t158=t222+t147;
t147=t191*t200;
t222=t191*t147;
t147=t199+t222;
t199=t191*t147;
t147=t199+t158;
int_v_list330[30]=t147;
t158=t209*t32;
t32=t12*t158;
t199=t209*t34;
t222=int_v_oo2zeta12*t199;
t236=t222+t32;
t32=t209*t40;
t40=t191*t32;
t222=t191*t40;
t40=t222+t236;
int_v_list330[29]=t40;
t222=t209*t59;
t59=t12*t222;
t236=t209*t26;
t26=t191*t236;
t243=t1*t26;
t244=t243+t59;
t59=t209*t63;
t243=int_v_oo2zeta12*t59;
t245=t243+t244;
t243=t209*t70;
t70=t191*t243;
t244=t1*t236;
t246=t244+t70;
t70=t191*t246;
t246=t70+t245;
int_v_list330[28]=t246;
t70=t209*t87;
t87=t117+t70;
t70=t12*t87;
t117=t209*t91;
t245=t29+t117;
t29=int_v_oo2zeta12*t245;
t117=t29+t70;
t29=t209*t97;
t70=t141+t29;
t29=t191*t70;
t97=t191*t29;
t29=t97+t117;
int_v_list330[27]=t29;
t97=t209*t55;
t117=t191*t97;
t141=t209*t7;
t7=t1*t141;
t247=t7+t117;
t117=t9*t247;
t248=t209*t113;
t113=t12*t248;
t249=t113+t117;
t113=t209*t118;
t117=int_v_oo2zeta12*t113;
t250=t117+t249;
t117=t9*t97;
t249=t209*t126;
t126=t191*t249;
t251=t126+t117;
t117=t191*t251;
t126=t117+t250;
int_v_list330[26]=t126;
t117=t209*t83;
t83=t195+t117;
t117=t191*t83;
t195=t1*t117;
t250=t209*t140;
t140=t1*t49;
t251=t140+t250;
t140=t12*t251;
t250=t140+t195;
t140=t209*t142;
t142=t1*t52;
t195=t142+t140;
t140=int_v_oo2zeta12*t195;
t142=t140+t250;
t140=t1*t83;
t250=t209*t146;
t146=t1*t55;
t55=t146+t250;
t146=t191*t55;
t250=t146+t140;
t140=t191*t250;
t146=t140+t142;
int_v_list330[25]=t146;
t140=t209*t152;
t142=t81+t140;
t81=t12*t142;
t140=t209*t155;
t152=t85+t140;
t85=int_v_oo2zeta12*t152;
t140=t85+t81;
t81=t209*t161;
t85=t93+t81;
t81=t191*t85;
t93=t191*t81;
t81=t93+t140;
int_v_list330[24]=t81;
t93=t209*t46;
t46=t9*t93;
t140=t209*t107;
t107=t191*t140;
t161=t107+t46;
t46=t18*t161;
t107=t209*t164;
t164=t12*t107;
t250=t164+t46;
t46=t209*t167;
t164=int_v_oo2zeta12*t46;
t252=t164+t250;
t164=t18*t140;
t250=t209*t171;
t171=t191*t250;
t253=t171+t164;
t164=t191*t253;
t171=t164+t252;
int_v_list330[23]=t171;
t164=t209*t74;
t252=t2+t164;
t2=t1*t252;
t164=t209*t136;
t136=t48+t164;
t48=t191*t136;
t164=t48+t2;
t2=t9*t164;
t48=t209*t174;
t174=t109+t48;
t48=t12*t174;
t109=t48+t2;
t2=t209*t177;
t48=t110+t2;
t2=int_v_oo2zeta12*t48;
t110=t2+t109;
t2=t9*t136;
t109=t209*t182;
t182=t120+t109;
t109=t191*t182;
t120=t109+t2;
t109=t191*t120;
t120=t109+t110;
int_v_list330[22]=t120;
t109=t9*t74;
t74=t209*t148;
t110=t74+t109;
t74=t191*t110;
t109=t1*t74;
t253=t209*t185;
t185=t92+t253;
t92=t12*t185;
t253=t92+t109;
t92=t209*t188;
t109=t76+t92;
t76=int_v_oo2zeta12*t109;
t92=t76+t253;
t76=t1*t110;
t253=t209*t192;
t192=t221+t253;
t221=t191*t192;
t253=t221+t76;
t76=t191*t253;
t221=t76+t92;
int_v_list330[21]=t221;
t76=t18*t42;
t92=t209*t194;
t194=t92+t76;
t76=t12*t194;
t92=t18*t134;
t253=t209*t197;
t254=t253+t92;
t92=int_v_oo2zeta12*t254;
t253=t92+t76;
t76=t18*t148;
t92=t209*t200;
t148=t92+t76;
t76=t191*t148;
t92=t191*t76;
t76=t92+t253;
int_v_list330[20]=t76;
t92=t209*t32;
t32=t33+t92;
t33=t191*t32;
int_v_list330[19]=t33;
t92=t66+t61;
t61=t209*t243;
t66=t61+t92;
t61=t191*t66;
t92=t209*t236;
t200=t133+t92;
t92=t1*t200;
t133=t92+t61;
int_v_list330[18]=t133;
t61=t89+t244;
t89=t94+t61;
t61=t209*t70;
t70=t61+t89;
t61=t191*t70;
int_v_list330[17]=t61;
t89=t50+t47;
t47=t209*t97;
t50=t47+t89;
t47=t9*t50;
t89=t121+t115;
t94=t209*t249;
t115=t94+t89;
t89=t191*t115;
t94=t89+t47;
int_v_list330[16]=t94;
t47=t75+t7;
t7=t78+t47;
t47=t209*t83;
t75=t47+t7;
t7=t1*t75;
t47=t1*t97;
t78=t138+t47;
t47=t130+t78;
t78=t209*t55;
t55=t78+t47;
t47=t191*t55;
t78=t47+t7;
int_v_list330[15]=t78;
t7=t9*t83;
t47=t154+t7;
t7=t159+t47;
t47=t209*t85;
t83=t47+t7;
t7=t191*t83;
int_v_list330[14]=t7;
t47=t209*t140;
t85=t101+t47;
t47=t18*t85;
t89=t209*t250;
t97=t169+t89;
t89=t191*t97;
t101=t89+t47;
int_v_list330[13]=t101;
t47=t1*t93;
t89=t119+t47;
t47=t122+t89;
t89=t209*t136;
t119=t89+t47;
t47=t9*t119;
t89=t1*t140;
t121=t170+t89;
t89=t176+t121;
t121=t209*t182;
t122=t121+t89;
t89=t191*t122;
t121=t89+t47;
int_v_list330[12]=t121;
t89=t9*t252;
t130=t14+t89;
t14=t19+t130;
t19=t209*t110;
t89=t19+t14;
t14=t1*t89;
t19=t179+t2;
t2=t187+t19;
t19=t209*t192;
t130=t19+t2;
t2=t191*t130;
t19=t2+t14;
int_v_list330[11]=t19;
t2=t18*t110;
t14=t189+t2;
t2=t196+t14;
t14=t209*t148;
t110=t14+t2;
t2=t191*t110;
int_v_list330[10]=t2;
t14=t27*t158;
t136=t6*t199;
t138=t136+t14;
t14=t209*t32;
t32=t14+t138;
int_v_list330[9]=t32;
t14=t27*t222;
t136=t6*t59;
t59=t136+t14;
t14=t209*t66;
t66=t14+t59;
int_v_list330[8]=t66;
t14=t27*t87;
t59=t92+t14;
t14=t6*t245;
t92=t14+t59;
t14=t209*t70;
t59=t14+t92;
int_v_list330[7]=t59;
t14=t27*t248;
t70=t6*t113;
t92=t70+t14;
t14=t209*t115;
t70=t14+t92;
int_v_list330[6]=t70;
t14=t27*t251;
t92=t1*t50;
t113=t92+t14;
t14=t6*t195;
t92=t14+t113;
t14=t209*t55;
t55=t14+t92;
int_v_list330[5]=t55;
t14=t9*t75;
t92=t27*t142;
t113=t92+t14;
t14=t6*t152;
t92=t14+t113;
t14=t209*t83;
t83=t14+t92;
int_v_list330[4]=t83;
t14=t27*t107;
t92=t6*t46;
t46=t92+t14;
t14=t209*t97;
t92=t14+t46;
int_v_list330[3]=t92;
t14=t27*t174;
t46=t1*t85;
t97=t46+t14;
t14=t6*t48;
t46=t14+t97;
t14=t209*t122;
t48=t14+t46;
int_v_list330[2]=t48;
t14=t27*t185;
t46=t47+t14;
t14=t6*t109;
t47=t14+t46;
t14=t209*t130;
t46=t14+t47;
int_v_list330[1]=t46;
t14=t18*t89;
t47=t27*t194;
t97=t47+t14;
t14=t6*t254;
t47=t14+t97;
t14=t209*t110;
t97=t14+t47;
int_v_list330[0]=t97;
t14=t4*int_v_list003[0];
t47=t1*t14;
t14=t12*t16;
t109=t14+t47;
t110=int_v_oo2zeta12*t21;
t113=t110+t109;
t109=t4*t8;
t115=t109+t113;
t109=t9*t115;
t113=t9*t16;
t122=t4*t15;
t130=t122+t113;
t113=t27*t130;
t122=t113+t109;
t109=t9*t21;
t113=t4*t20;
t136=t113+t109;
t109=t6*t136;
t113=t109+t122;
t109=t4*t22;
t122=t109+t113;
int_v_list320[59]=t122;
t109=t12*t100;
t113=int_v_oo2zeta12*t103;
t138=t113+t109;
t140=t4*t36;
t148=t140+t138;
t140=t1*t148;
t152=t1*t100;
t154=t4*t49;
t159=t154+t152;
t154=t27*t159;
t169=t154+t140;
t154=t1*t103;
t170=t4*t52;
t176=t170+t154;
t170=t6*t176;
t179=t170+t169;
t169=t4*t56;
t170=t169+t179;
int_v_list320[58]=t170;
t169=t12*t129;
t179=int_v_oo2zeta12*t132;
t182=t179+t169;
t187=t4*t67;
t189=t187+t182;
t187=t1*t189;
t192=t1*t129;
t195=t4*t77;
t196=t195+t192;
t195=t27*t196;
t199=t195+t187;
t195=t1*t132;
t236=t4*t80;
t243=t236+t195;
t236=t6*t243;
t244=t236+t199;
t199=t4*t84;
t236=t199+t244;
int_v_list320[57]=t236;
t199=t4*t99;
t244=t27*t199;
t245=t4*t102;
t249=t6*t245;
t250=t249+t244;
t244=t4*t108;
t249=t244+t250;
int_v_list320[56]=t249;
t244=t4*t128;
t250=t27*t244;
t253=t4*t131;
t254=t6*t253;
t255=t254+t250;
t250=t4*t137;
t254=t250+t255;
int_v_list320[55]=t254;
t250=t4*t42;
t255=t27*t250;
t256=t4*t134;
t257=t6*t256;
t258=t257+t255;
t255=t4*t150;
t257=t255+t258;
int_v_list320[54]=t257;
t255=t191*t22;
int_v_list320[53]=t255;
t258=t1*t115;
t115=t191*t56;
t259=t115+t258;
int_v_list320[52]=t259;
t115=t191*t84;
int_v_list320[51]=t115;
t260=t9*t148;
t148=t191*t108;
t261=t148+t260;
int_v_list320[50]=t261;
t148=t191*t137;
t260=t187+t148;
int_v_list320[49]=t260;
t148=t191*t150;
int_v_list320[48]=t148;
t187=t209*t22;
int_v_list320[47]=t187;
t262=t209*t56;
int_v_list320[46]=t262;
t56=t209*t84;
t263=t258+t56;
int_v_list320[45]=t263;
t56=t209*t108;
int_v_list320[44]=t56;
t108=t209*t137;
t137=t140+t108;
int_v_list320[43]=t137;
t108=t9*t189;
t140=t209*t150;
t150=t140+t108;
int_v_list320[42]=t150;
t108=t12*t130;
t140=int_v_oo2zeta12*t136;
t136=t140+t108;
t108=t191*t172;
t140=t108+t136;
int_v_list320[41]=t140;
t108=t191*t8;
t172=t1*t108;
t108=t12*t159;
t189=t108+t172;
t172=int_v_oo2zeta12*t176;
t176=t172+t189;
t189=t191*t218;
t218=t189+t176;
int_v_list320[40]=t218;
t176=t12*t196;
t189=int_v_oo2zeta12*t243;
t243=t189+t176;
t258=t191*t60;
t60=t258+t243;
int_v_list320[39]=t60;
t243=t191*t36;
t258=t47+t243;
t243=t9*t258;
t258=t12*t199;
t264=t258+t243;
t243=int_v_oo2zeta12*t245;
t245=t243+t264;
t264=t191*t226;
t226=t264+t245;
int_v_list320[38]=t226;
t245=t191*t67;
t264=t1*t245;
t245=t12*t244;
t265=t245+t264;
t264=int_v_oo2zeta12*t253;
t253=t264+t265;
t265=t191*t227;
t227=t265+t253;
int_v_list320[37]=t227;
t253=t12*t250;
t265=int_v_oo2zeta12*t256;
t256=t265+t253;
t266=t191*t175;
t175=t266+t256;
int_v_list320[36]=t175;
t256=t191*t235;
int_v_list320[35]=t256;
t266=t209*t8;
t8=t1*t266;
t266=t191*t206;
t267=t266+t8;
int_v_list320[34]=t267;
t266=t191*t82;
int_v_list320[33]=t266;
t268=t209*t36;
t36=t9*t268;
t269=t191*t90;
t270=t269+t36;
int_v_list320[32]=t270;
t36=t209*t67;
t67=t47+t36;
t36=t1*t67;
t47=t191*t106;
t269=t47+t36;
int_v_list320[31]=t269;
t36=t191*t241;
int_v_list320[30]=t36;
t47=t209*t235;
t235=t136+t47;
int_v_list320[29]=t235;
t47=t172+t108;
t108=t209*t206;
t136=t108+t47;
int_v_list320[28]=t136;
t47=t176+t8;
t8=t189+t47;
t47=t209*t82;
t82=t47+t8;
int_v_list320[27]=t82;
t8=t243+t258;
t47=t209*t90;
t90=t47+t8;
int_v_list320[26]=t90;
t8=t1*t268;
t47=t245+t8;
t8=t264+t47;
t47=t209*t106;
t106=t47+t8;
int_v_list320[25]=t106;
t8=t9*t67;
t47=t253+t8;
t8=t265+t47;
t47=t209*t241;
t67=t47+t8;
int_v_list320[24]=t67;
t8=t191*t15;
t47=t27*t8;
t108=t191*t20;
t172=t6*t108;
t108=t172+t47;
t47=t191*t135;
t135=t47+t108;
int_v_list320[23]=t135;
t47=t191*t49;
t108=t1*t16;
t172=t108+t47;
t47=t27*t172;
t176=t110+t14;
t14=t191*t156;
t110=t14+t176;
t14=t1*t110;
t110=t14+t47;
t14=t191*t52;
t47=t1*t21;
t156=t47+t14;
t14=t6*t156;
t156=t14+t110;
t14=t191*t214;
t110=t14+t156;
int_v_list320[22]=t110;
t14=t191*int_v_list003[0];
t156=t1*t14;
t14=t109+t156;
t109=t113+t14;
t14=t191*t201;
t113=t14+t109;
t14=t9*t113;
t109=t9*t100;
t113=t191*t99;
t156=t113+t109;
t109=t27*t156;
t113=t109+t14;
t14=t9*t103;
t109=t191*t102;
t189=t109+t14;
t14=t6*t189;
t109=t14+t113;
t14=t191*t162;
t113=t14+t109;
int_v_list320[20]=t113;
t14=t191*t43;
t43=t182+t14;
t14=t1*t43;
t43=t191*t128;
t109=t192+t43;
t43=t27*t109;
t162=t43+t14;
t14=t191*t131;
t43=t195+t14;
t14=t6*t43;
t43=t14+t162;
t14=t191*t166;
t162=t14+t43;
int_v_list320[19]=t162;
t14=t191*t42;
t43=t27*t14;
t166=t191*t134;
t182=t6*t166;
t166=t182+t43;
t43=t191*t239;
t182=t43+t166;
int_v_list320[18]=t182;
t43=t209*t15;
t15=t12*t43;
t166=t209*t20;
t189=int_v_oo2zeta12*t166;
t192=t189+t15;
t15=t191*t26;
t26=t15+t192;
int_v_list320[17]=t26;
t15=t209*t49;
t49=t12*t15;
t189=t191*t141;
t192=t1*t189;
t189=t192+t49;
t49=t209*t52;
t192=int_v_oo2zeta12*t49;
t195=t192+t189;
t189=t191*t247;
t192=t189+t195;
int_v_list320[16]=t192;
t189=t209*t77;
t77=t108+t189;
t108=t12*t77;
t189=t209*t80;
t195=t47+t189;
t47=int_v_oo2zeta12*t195;
t189=t47+t108;
t47=t191*t117;
t108=t47+t189;
int_v_list320[15]=t108;
t47=t191*t93;
t117=t209*int_v_list003[0];
t189=t1*t117;
t117=t189+t47;
t47=t9*t117;
t117=t209*t99;
t99=t12*t117;
t201=t99+t47;
t47=t209*t102;
t99=int_v_oo2zeta12*t47;
t206=t99+t201;
t99=t191*t161;
t161=t99+t206;
int_v_list320[14]=t161;
t99=t191*t252;
t201=t1*t99;
t99=t209*t128;
t128=t152+t99;
t99=t12*t128;
t152=t99+t201;
t99=t209*t131;
t201=t154+t99;
t99=int_v_oo2zeta12*t201;
t154=t99+t152;
t99=t191*t164;
t152=t99+t154;
int_v_list320[13]=t152;
t99=t9*t129;
t154=t209*t42;
t42=t154+t99;
t99=t12*t42;
t154=t9*t132;
t164=t209*t134;
t206=t164+t154;
t154=int_v_oo2zeta12*t206;
t164=t154+t99;
t99=t191*t74;
t74=t99+t164;
int_v_list320[12]=t74;
t99=t191*t200;
int_v_list320[11]=t99;
t154=t191*t50;
t164=t209*t141;
t141=t176+t164;
t164=t1*t141;
t141=t164+t154;
int_v_list320[10]=t141;
t154=t191*t75;
int_v_list320[9]=t154;
t176=t209*t93;
t93=t138+t176;
t138=t9*t93;
t176=t191*t85;
t214=t176+t138;
int_v_list320[8]=t214;
t138=t169+t189;
t169=t179+t138;
t138=t209*t252;
t176=t138+t169;
t138=t1*t176;
t169=t191*t119;
t179=t169+t138;
int_v_list320[7]=t179;
t138=t191*t89;
int_v_list320[6]=t138;
t169=t27*t43;
t189=t6*t166;
t166=t189+t169;
t169=t209*t200;
t189=t169+t166;
int_v_list320[5]=t189;
t166=t27*t15;
t169=t6*t49;
t49=t169+t166;
t166=t209*t50;
t50=t166+t49;
int_v_list320[4]=t50;
t49=t27*t77;
t166=t164+t49;
t49=t6*t195;
t164=t49+t166;
t49=t209*t75;
t166=t49+t164;
int_v_list320[3]=t166;
t49=t27*t117;
t164=t6*t47;
t47=t164+t49;
t49=t209*t85;
t85=t49+t47;
int_v_list320[2]=t85;
t47=t27*t128;
t49=t1*t93;
t93=t49+t47;
t47=t6*t201;
t49=t47+t93;
t47=t209*t119;
t93=t47+t49;
int_v_list320[1]=t93;
t47=t9*t176;
t49=t27*t42;
t27=t49+t47;
t47=t6*t206;
t6=t47+t27;
t27=t209*t89;
t47=t27+t6;
int_v_list320[0]=t47;
t6=t18*t130;
t27=t12*t34;
t34=t27+t6;
t6=t28*t21;
t49=t3*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t119=t5*int_v_list000[0];
t164=t119+t49;
t49=t30*t164;
t119=t49+t6;
t6=t3*t20;
t49=t6+t119;
t6=t11*int_v_list001[0];
t119=int_v_oo2zeta34*int_v_list000[0];
t169=t119+t6;
t6=t3*t21;
t3=t6+t169;
t6=t5*t164;
t119=t6+t3;
t3=t5*t119;
t5=t3+t49;
t3=int_v_oo2zeta12*t5;
t5=t3+t34;
t6=t4*t31;
t34=t6+t5;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list23=int_v_list2[3];
double*restrictxx int_v_list230=int_v_list23[0];
int_v_list230[59]=t34;
t5=t35*t22;
t6=t1*int_v_list002[0];
t49=t4*t16;
t176=t49+t6;
t49=t9*t176;
t195=t12*t20;
t200=t195+t49;
t49=int_v_oo2zeta12*t119;
t201=t49+t200;
t200=t4*t130;
t206=t200+t201;
double**restrictxx int_v_list22=int_v_list2[2];
double*restrictxx int_v_list220=int_v_list22[0];
int_v_list220[35]=t206;
t200=t44*t206;
t201=t200+t5;
int_v_list230[58]=t201;
t5=t64*t22;
t22=t72*t206;
t200=t22+t5;
int_v_list230[57]=t200;
t5=t1*t199;
t22=t12*t118;
t118=t22+t5;
t206=t11*t21;
t239=int_v_oo2zeta34*t164;
t241=t239+t206;
t206=t35*t52;
t239=t206+t241;
t206=t35*t21;
t243=t44*t164;
t245=t243+t206;
t206=t44*t245;
t243=t206+t239;
t206=int_v_oo2zeta12*t243;
t239=t206+t118;
t118=t4*t111;
t243=t118+t239;
int_v_list230[56]=t243;
t118=t35*t84;
t84=t4*t129;
t239=t1*t84;
t247=t12*t80;
t252=t247+t239;
t253=t64*t21;
t21=t72*t164;
t164=t21+t253;
t21=int_v_oo2zeta12*t164;
t253=t21+t252;
t252=t4*t196;
t258=t252+t253;
int_v_list220[33]=t258;
t252=t44*t258;
t253=t252+t118;
int_v_list230[55]=t253;
t118=t1*t250;
t252=t12*t155;
t155=t252+t118;
t258=t64*t80;
t80=t241+t258;
t241=t72*t164;
t164=t241+t80;
t80=int_v_oo2zeta12*t164;
t164=t80+t155;
t155=t4*t153;
t241=t155+t164;
int_v_list230[54]=t241;
t155=t12*t167;
t164=t28*t103;
t167=t35*int_v_list001[0];
t258=t44*int_v_list000[0];
t264=t258+t167;
t167=t30*t264;
t258=t167+t164;
t164=t35*t102;
t167=t164+t258;
t164=t35*t103;
t103=t169+t164;
t164=t44*t264;
t258=t164+t103;
t103=t44*t258;
t164=t103+t167;
t103=int_v_oo2zeta12*t164;
t164=t103+t155;
t167=t4*t125;
t264=t167+t164;
int_v_list230[53]=t264;
t167=t12*t177;
t177=t11*t132;
t11=t64*int_v_list001[0];
t265=t72*int_v_list000[0];
t268=t265+t11;
t11=int_v_oo2zeta34*t268;
t265=t11+t177;
t11=t35*t131;
t177=t11+t265;
t11=t35*t132;
t265=t44*t268;
t271=t265+t11;
t11=t44*t271;
t265=t11+t177;
t11=int_v_oo2zeta12*t265;
t177=t11+t167;
t265=t4*t168;
t272=t265+t177;
int_v_list230[52]=t272;
t177=t12*t188;
t188=t35*t134;
t265=t64*t132;
t273=t169+t265;
t169=t72*t268;
t265=t169+t273;
t169=t44*t265;
t273=t169+t188;
t169=int_v_oo2zeta12*t273;
t188=t169+t177;
t273=t4*t178;
t274=t273+t188;
int_v_list230[51]=t274;
t188=t12*t197;
t197=t28*t132;
t28=t30*t268;
t30=t28+t197;
t28=t64*t134;
t132=t28+t30;
t28=t72*t265;
t30=t28+t132;
t28=int_v_oo2zeta12*t30;
t30=t28+t188;
t132=t4*t183;
t197=t132+t30;
int_v_list230[50]=t197;
t132=t191*t31;
int_v_list230[49]=t132;
t268=t1*t130;
t273=t191*t58;
t275=t273+t268;
int_v_list230[48]=t275;
t273=t191*t86;
int_v_list230[47]=t273;
t276=t191*t111;
t277=t9*t159;
t278=t277+t276;
int_v_list230[46]=t278;
t276=t1*t196;
t277=t191*t139;
t279=t277+t276;
int_v_list230[45]=t279;
t276=t191*t153;
int_v_list230[44]=t276;
t277=t18*t199;
t280=t191*t125;
t281=t280+t277;
int_v_list230[43]=t281;
t277=t9*t244;
t280=t191*t168;
t282=t280+t277;
int_v_list230[42]=t282;
t280=t191*t178;
t283=t118+t280;
int_v_list230[41]=t283;
t118=t191*t183;
int_v_list230[40]=t118;
t280=t209*t31;
int_v_list230[39]=t280;
t31=t209*t58;
int_v_list230[38]=t31;
t58=t209*t86;
t86=t268+t58;
int_v_list230[37]=t86;
t58=t209*t111;
int_v_list230[36]=t58;
t111=t209*t139;
t139=t1*t159;
t268=t139+t111;
int_v_list230[35]=t268;
t111=t209*t153;
t139=t9*t196;
t153=t139+t111;
int_v_list230[34]=t153;
t111=t209*t125;
int_v_list230[33]=t111;
t125=t209*t168;
t139=t5+t125;
int_v_list230[32]=t139;
t5=t209*t178;
t125=t277+t5;
int_v_list230[31]=t125;
t5=t18*t250;
t168=t209*t183;
t178=t168+t5;
int_v_list230[30]=t178;
t5=t3+t27;
t3=t191*t23;
t23=t3+t5;
int_v_list230[29]=t23;
t3=t1*t8;
t27=t12*t63;
t63=t27+t3;
t3=t35*t20;
t168=t44*t119;
t183=t168+t3;
t3=int_v_oo2zeta12*t183;
t168=t3+t63;
t63=t191*t124;
t124=t63+t168;
int_v_list230[28]=t124;
t63=t12*t91;
t91=t64*t20;
t20=t72*t119;
t64=t20+t91;
t20=int_v_oo2zeta12*t64;
t64=t20+t63;
t72=t191*t10;
t10=t72+t64;
int_v_list230[27]=t10;
t64=t9*t172;
t72=t22+t64;
t64=t206+t72;
t72=t191*t217;
t91=t72+t64;
int_v_list230[26]=t91;
t64=t9*t57;
t72=t35*t186;
t119=t72+t64;
t64=t21+t247;
t72=t191*t57;
t57=t72+t64;
int_v_list220[15]=t57;
t64=t44*t57;
t57=t64+t119;
int_v_list230[25]=t57;
t64=t80+t252;
t72=t191*t25;
t25=t72+t64;
int_v_list230[24]=t25;
t64=t18*t156;
t72=t155+t64;
t64=t103+t72;
t72=t191*t225;
t103=t72+t64;
int_v_list230[23]=t103;
t64=t9*t109;
t72=t167+t64;
t64=t11+t72;
t72=t191*t230;
t119=t72+t64;
int_v_list230[22]=t119;
t64=t1*t14;
t72=t177+t64;
t64=t169+t72;
t72=t191*t242;
t155=t72+t64;
int_v_list230[21]=t155;
t64=t191*t112;
t72=t30+t64;
int_v_list230[20]=t72;
t30=t191*t158;
int_v_list230[19]=t30;
t64=t191*t222;
t112=t1*t43;
t168=t112+t64;
int_v_list230[18]=t168;
t64=t191*t87;
int_v_list230[17]=t64;
t169=t9*t15;
t177=t191*t248;
t183=t177+t169;
int_v_list230[16]=t183;
t169=t1*t77;
t177=t191*t251;
t186=t177+t169;
int_v_list230[15]=t186;
t169=t191*t142;
int_v_list230[14]=t169;
t177=t18*t117;
t217=t191*t107;
t225=t217+t177;
int_v_list230[13]=t225;
t177=t9*t128;
t217=t191*t174;
t230=t217+t177;
int_v_list230[12]=t230;
t177=t1*t42;
t217=t191*t185;
t185=t217+t177;
int_v_list230[11]=t185;
t177=t191*t194;
int_v_list230[10]=t177;
t217=t209*t158;
t158=t5+t217;
int_v_list230[9]=t158;
t5=t3+t27;
t3=t209*t222;
t27=t3+t5;
int_v_list230[8]=t27;
t3=t63+t112;
t5=t20+t3;
t3=t209*t87;
t20=t3+t5;
int_v_list230[7]=t20;
t3=t206+t22;
t5=t209*t248;
t22=t5+t3;
int_v_list230[6]=t22;
t3=t35*t75;
t5=t209*t16;
t63=t1*t5;
t5=t247+t63;
t75=t21+t5;
t5=t209*t77;
t21=t5+t75;
int_v_list220[3]=t21;
t5=t44*t21;
t21=t5+t3;
int_v_list230[5]=t21;
t3=t9*t77;
t5=t252+t3;
t3=t80+t5;
t5=t209*t142;
t75=t5+t3;
int_v_list230[4]=t75;
t3=t209*t107;
t5=t164+t3;
int_v_list230[3]=t5;
t3=t1*t117;
t80=t167+t3;
t3=t11+t80;
t11=t209*t174;
t80=t11+t3;
int_v_list230[2]=t80;
t3=t35*t89;
t11=t209*t129;
t35=t6+t11;
t11=t9*t35;
t87=t12*t134;
t89=t87+t11;
t11=int_v_oo2zeta12*t265;
t107=t11+t89;
t89=t209*t42;
t112=t89+t107;
int_v_list220[0]=t112;
t89=t44*t112;
t44=t89+t3;
int_v_list230[1]=t44;
t3=t18*t42;
t18=t188+t3;
t3=t28+t18;
t18=t209*t194;
t28=t18+t3;
int_v_list230[0]=t28;
t3=t4*t100;
t18=t1*t3;
t89=t12*t52;
t52=t89+t18;
t107=int_v_oo2zeta12*t245;
t112=t107+t52;
t52=t4*t159;
t134=t52+t112;
int_v_list220[34]=t134;
t52=t12*t102;
t102=int_v_oo2zeta12*t258;
t112=t102+t52;
t142=t4*t199;
t164=t142+t112;
int_v_list220[32]=t164;
t142=t12*t131;
t12=int_v_oo2zeta12*t271;
t131=t12+t142;
t167=t4*t244;
t174=t167+t131;
int_v_list220[31]=t174;
t131=t11+t87;
t11=t4*t250;
t4=t11+t131;
int_v_list220[30]=t4;
t11=t191*t130;
int_v_list220[29]=t11;
t87=t1*t176;
t167=t191*t159;
t176=t167+t87;
int_v_list220[28]=t176;
t167=t191*t196;
int_v_list220[27]=t167;
t188=t9*t3;
t3=t191*t199;
t194=t3+t188;
int_v_list220[26]=t194;
t3=t191*t244;
t188=t239+t3;
int_v_list220[25]=t188;
t3=t191*t250;
int_v_list220[24]=t3;
t206=t209*t130;
int_v_list220[23]=t206;
t130=t209*t159;
int_v_list220[22]=t130;
t159=t209*t196;
t196=t87+t159;
int_v_list220[21]=t196;
t87=t209*t199;
int_v_list220[20]=t87;
t159=t209*t244;
t199=t18+t159;
int_v_list220[19]=t199;
t18=t9*t84;
t84=t209*t250;
t159=t84+t18;
int_v_list220[18]=t159;
t18=t49+t195;
t49=t191*t8;
t8=t49+t18;
int_v_list220[17]=t8;
t49=t191*t16;
t16=t1*t49;
t49=t89+t16;
t16=t107+t49;
t49=t191*t172;
t84=t49+t16;
int_v_list220[16]=t84;
t16=t191*t100;
t49=t6+t16;
t6=t9*t49;
t16=t52+t6;
t6=t102+t16;
t16=t191*t156;
t49=t16+t6;
int_v_list220[14]=t49;
t6=t191*t129;
t16=t1*t6;
t6=t142+t16;
t16=t12+t6;
t6=t191*t109;
t52=t6+t16;
int_v_list220[13]=t52;
t6=t191*t14;
t14=t131+t6;
int_v_list220[12]=t14;
t6=t191*t43;
int_v_list220[11]=t6;
t16=t191*t15;
t102=t63+t16;
int_v_list220[10]=t102;
t16=t191*t77;
int_v_list220[9]=t16;
t63=t209*t100;
t77=t9*t63;
t9=t191*t117;
t100=t9+t77;
int_v_list220[8]=t100;
t9=t1*t35;
t35=t191*t128;
t77=t35+t9;
int_v_list220[7]=t77;
t9=t191*t42;
int_v_list220[6]=t9;
t35=t209*t43;
t42=t18+t35;
int_v_list220[5]=t42;
t18=t107+t89;
t35=t209*t15;
t15=t35+t18;
int_v_list220[4]=t15;
t18=t209*t117;
t35=t112+t18;
int_v_list220[2]=t35;
t18=t1*t63;
t1=t142+t18;
t18=t12+t1;
t1=t209*t128;
t12=t1+t18;
int_v_list220[1]=t12;
return 1;}
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i2333.cc������������������������������������������������������0000644�0013352�0000144�00000121557�07713556646�020145� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i2333(){
/* the cost is 2387 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
double t125;
double t126;
double t127;
double t128;
double t129;
double t130;
double t131;
double t132;
double t133;
double t134;
double t135;
double t136;
double t137;
double t138;
double t139;
double t140;
double t141;
double t142;
double t143;
double t144;
double t145;
double t146;
double t147;
double t148;
double t149;
double t150;
double t151;
double t152;
double t153;
double t154;
double t155;
double t156;
double t157;
double t158;
double t159;
double t160;
double t161;
double t162;
double t163;
double t164;
double t165;
double t166;
double t167;
double t168;
double t169;
double t170;
double t171;
double t172;
double t173;
double t174;
double t175;
double t176;
double t177;
double t178;
double t179;
double t180;
double t181;
double t182;
double t183;
double t184;
double t185;
double t186;
double t187;
double t188;
double t189;
double t190;
double t191;
double t192;
double t193;
double t194;
double t195;
double t196;
double t197;
double t198;
double t199;
double t200;
double t201;
double t202;
double t203;
double t204;
double t205;
double t206;
double t207;
double t208;
double t209;
double t210;
double t211;
double t212;
double t213;
double t214;
double t215;
double t216;
double t217;
double t218;
double t219;
double t220;
double t221;
double t222;
double t223;
double t224;
double t225;
double t226;
double t227;
double t228;
double t229;
double t230;
double t231;
double t232;
double t233;
double t234;
double t235;
double t236;
double t237;
double t238;
double t239;
double t240;
double t241;
double t242;
double t243;
double t244;
double t245;
double t246;
double t247;
double t248;
double t249;
double t250;
double t251;
double t252;
double t253;
double t254;
double t255;
double t256;
double t257;
double t258;
double t259;
double t260;
double t261;
double t262;
double t263;
double t264;
t1=0.5*int_v_ooze;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=int_v_W0-int_v_p340;
double*restrictxx int_v_list004=int_v_list00[4];
t4=t3*int_v_list004[0];
t5=int_v_p340-int_v_r30;
t6=t5*int_v_list003[0];
t7=t6+t4;
t4=int_v_W0-int_v_p120;
t6=t4*t7;
t8=t6+t2;
t6=t3*int_v_list003[0];
double*restrictxx int_v_list002=int_v_list00[2];
t9=t5*int_v_list002[0];
t10=t9+t6;
t6=int_v_p120-int_v_r10;
t9=t6*t10;
t11=t9+t8;
t8=2*int_v_ooze;
t9=t8*0.5;
t12=t9*t11;
t13=int_v_zeta12*int_v_ooze;
t14=int_v_oo2zeta34*t13;
t13=(-1)*t14;
t14=t13*int_v_list003[0];
t15=int_v_oo2zeta34*int_v_list002[0];
t16=t15+t14;
t14=t3*t7;
t15=t14+t16;
t14=t5*t10;
t17=t14+t15;
t14=int_v_zeta34*int_v_ooze;
t15=int_v_oo2zeta12*t14;
t14=(-1)*t15;
t15=t14*t17;
t18=t15+t12;
t12=t13*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t19=int_v_oo2zeta34*int_v_list001[0];
t20=t19+t12;
t12=t3*t10;
t19=t12+t20;
t12=t3*int_v_list002[0];
t21=t5*int_v_list001[0];
t22=t21+t12;
t12=t5*t22;
t21=t12+t19;
t12=int_v_oo2zeta12*t21;
t19=t12+t18;
t18=t9*t7;
t23=t13*int_v_list004[0];
t24=int_v_oo2zeta34*int_v_list003[0];
t25=t24+t23;
double*restrictxx int_v_list005=int_v_list00[5];
t23=t3*int_v_list005[0];
t24=t5*int_v_list004[0];
t26=t24+t23;
t23=t3*t26;
t24=t23+t25;
t23=t5*t7;
t27=t23+t24;
t23=t4*t27;
t24=t23+t18;
t18=t6*t17;
t23=t18+t24;
t18=t4*t23;
t24=t18+t19;
t18=t9*t10;
t19=t4*t17;
t28=t19+t18;
t18=t6*t21;
t19=t18+t28;
t18=t6*t19;
t28=t18+t24;
t18=int_v_ooze*3;
t24=0.5*t18;
t18=t24*t28;
t29=t24*t17;
t30=int_v_zeta12*t8;
t31=int_v_oo2zeta34*t30;
t30=t31*(-1);
t31=t30*t7;
t32=int_v_oo2zeta34*2;
t33=t32*t10;
t34=t33+t31;
t31=t3*t27;
t33=t31+t34;
t31=t5*t17;
t34=t31+t33;
t31=t4*t34;
t33=t31+t29;
t29=t30*t10;
t31=t32*t22;
t35=t31+t29;
t29=t3*t17;
t31=t29+t35;
t29=t5*t21;
t35=t29+t31;
t29=t6*t35;
t31=t29+t33;
t29=int_v_zeta34*t8;
t8=int_v_oo2zeta12*t29;
t29=(-1)*t8;
t8=t29*t31;
t33=t8+t18;
t8=t24*t21;
t18=t4*t35;
t36=t18+t8;
t8=t30*t22;
t18=t3*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t37=t5*int_v_list000[0];
t38=t37+t18;
t18=t32*t38;
t37=t18+t8;
t8=t3*t21;
t18=t8+t37;
t8=t13*int_v_list001[0];
t37=int_v_oo2zeta34*int_v_list000[0];
t39=t37+t8;
t8=t3*t22;
t37=t8+t39;
t8=t5*t38;
t40=t8+t37;
t8=t5*t40;
t37=t8+t18;
t8=t6*t37;
t18=t8+t36;
t8=int_v_oo2zeta12*2;
t36=t8*t18;
t41=t36+t33;
t33=t24*t23;
t36=t14*t34;
t42=t36+t33;
t33=int_v_oo2zeta12*t35;
t43=t33+t42;
t42=t24*t27;
t44=t30*t26;
t45=t32*t7;
t46=t45+t44;
t44=t13*int_v_list005[0];
t45=int_v_oo2zeta34*int_v_list004[0];
t47=t45+t44;
double*restrictxx int_v_list006=int_v_list00[6];
t44=t3*int_v_list006[0];
t45=t5*int_v_list005[0];
t48=t45+t44;
t44=t3*t48;
t45=t44+t47;
t44=t5*t26;
t49=t44+t45;
t44=t3*t49;
t3=t44+t46;
t44=t5*t27;
t5=t44+t3;
t3=t4*t5;
t44=t3+t42;
t3=t6*t34;
t42=t3+t44;
t3=t4*t42;
t44=t3+t43;
t3=t6*t31;
t43=t3+t44;
t3=t4*t43;
t44=t3+t41;
t3=t24*t19;
t41=t14*t35;
t45=t41+t3;
t3=int_v_oo2zeta12*t37;
t46=t3+t45;
t45=t4*t31;
t50=t45+t46;
t45=t6*t18;
t46=t45+t50;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list23=int_v_list2[3];
double*restrictxx int_v_list230=int_v_list23[0];
int_v_list230[59]=t46;
t45=t6*t46;
t50=t45+t44;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list33=int_v_list3[3];
double*restrictxx int_v_list330=int_v_list33[0];
int_v_list330[99]=t50;
t44=int_v_W2-int_v_p342;
t45=t44*int_v_list004[0];
t51=int_v_p342-int_v_r32;
t52=t51*int_v_list003[0];
t53=t52+t45;
t45=t4*t53;
t52=t44*int_v_list003[0];
t54=t51*int_v_list002[0];
t55=t54+t52;
t52=t6*t55;
t54=t52+t45;
t45=t1*t54;
t52=t44*t7;
t56=t51*t10;
t57=t56+t52;
t52=t14*t57;
t56=t52+t45;
t58=t44*t10;
t59=t51*t22;
t60=t59+t58;
t58=int_v_oo2zeta12*t60;
t59=t58+t56;
t56=t1*t53;
t61=t44*t26;
t62=t51*t7;
t63=t62+t61;
t61=t4*t63;
t62=t61+t56;
t61=t6*t57;
t64=t61+t62;
t61=t4*t64;
t62=t61+t59;
t59=t1*t55;
t61=t4*t57;
t65=t61+t59;
t61=t6*t60;
t66=t61+t65;
t61=t6*t66;
t65=t61+t62;
t61=t9*t65;
t62=t44*t23;
t67=t51*t19;
t68=t67+t62;
t62=t29*t68;
t67=t62+t61;
t62=t9*t60;
t69=t44*t17;
t70=t51*t21;
t71=t70+t69;
t69=t4*t71;
t70=t69+t62;
t69=t44*t21;
t72=t51*t40;
t73=t72+t69;
t69=t6*t73;
t72=t69+t70;
t69=t8*t72;
t70=t69+t67;
t67=t9*t64;
t69=t44*t27;
t74=t51*t17;
t75=t74+t69;
t69=t14*t75;
t74=t69+t67;
t76=int_v_oo2zeta12*t71;
t77=t76+t74;
t74=t9*t63;
t78=t44*t49;
t79=t51*t27;
t80=t79+t78;
t78=t4*t80;
t79=t78+t74;
t78=t6*t75;
t81=t78+t79;
t78=t4*t81;
t79=t78+t77;
t77=t6*t68;
t78=t77+t79;
t77=t4*t78;
t79=t77+t70;
t70=t9*t66;
t77=t14*t71;
t82=t77+t70;
t83=int_v_oo2zeta12*t73;
t84=t83+t82;
t82=t4*t68;
t85=t82+t84;
t82=t6*t72;
t84=t82+t85;
int_v_list230[58]=t84;
t82=t6*t84;
t85=t82+t79;
int_v_list330[98]=t85;
t79=int_v_W1-int_v_p341;
t82=t79*int_v_list004[0];
t86=int_v_p341-int_v_r31;
t87=t86*int_v_list003[0];
t88=t87+t82;
t82=t4*t88;
t87=t79*int_v_list003[0];
t89=t86*int_v_list002[0];
t90=t89+t87;
t87=t6*t90;
t89=t87+t82;
t82=t1*t89;
t87=t79*t7;
t91=t86*t10;
t92=t91+t87;
t87=t14*t92;
t91=t87+t82;
t93=t79*t10;
t94=t86*t22;
t95=t94+t93;
t93=int_v_oo2zeta12*t95;
t94=t93+t91;
t91=t1*t88;
t96=t79*t26;
t97=t86*t7;
t98=t97+t96;
t96=t4*t98;
t97=t96+t91;
t96=t6*t92;
t99=t96+t97;
t96=t4*t99;
t97=t96+t94;
t94=t1*t90;
t96=t4*t92;
t100=t96+t94;
t96=t6*t95;
t101=t96+t100;
t96=t6*t101;
t100=t96+t97;
t96=t9*t100;
t97=t79*t23;
t102=t86*t19;
t103=t102+t97;
t97=t29*t103;
t102=t97+t96;
t97=t9*t95;
t104=t79*t17;
t105=t86*t21;
t106=t105+t104;
t104=t4*t106;
t105=t104+t97;
t104=t79*t21;
t107=t86*t40;
t40=t107+t104;
t104=t6*t40;
t107=t104+t105;
t104=t8*t107;
t105=t104+t102;
t102=t9*t99;
t104=t79*t27;
t108=t86*t17;
t109=t108+t104;
t104=t14*t109;
t108=t104+t102;
t110=int_v_oo2zeta12*t106;
t111=t110+t108;
t108=t9*t98;
t112=t79*t49;
t49=t86*t27;
t113=t49+t112;
t49=t4*t113;
t112=t49+t108;
t49=t6*t109;
t114=t49+t112;
t49=t4*t114;
t112=t49+t111;
t49=t6*t103;
t111=t49+t112;
t49=t4*t111;
t112=t49+t105;
t49=t9*t101;
t105=t14*t106;
t115=t105+t49;
t116=int_v_oo2zeta12*t40;
t117=t116+t115;
t115=t4*t103;
t118=t115+t117;
t115=t6*t107;
t117=t115+t118;
int_v_list230[57]=t117;
t115=t6*t117;
t118=t115+t112;
int_v_list330[97]=t118;
t112=t44*t53;
t115=t16+t112;
t112=t51*t55;
t119=t112+t115;
t112=t14*t119;
t115=t44*t55;
t120=t20+t115;
t115=t44*int_v_list002[0];
t121=t51*int_v_list001[0];
t122=t121+t115;
t115=t51*t122;
t121=t115+t120;
t115=int_v_oo2zeta12*t121;
t120=t115+t112;
t123=t44*int_v_list005[0];
t124=t51*int_v_list004[0];
t125=t124+t123;
t123=t44*t125;
t124=t25+t123;
t123=t51*t53;
t126=t123+t124;
t123=t4*t126;
t124=t6*t119;
t127=t124+t123;
t123=t4*t127;
t124=t123+t120;
t123=t4*t119;
t128=t6*t121;
t129=t128+t123;
t123=t6*t129;
t128=t123+t124;
t123=t1*t128;
t124=t1*t119;
t130=t13*t7;
t131=int_v_oo2zeta34*t10;
t132=t131+t130;
t130=t44*t63;
t131=t130+t132;
t130=t51*t57;
t133=t130+t131;
t130=t4*t133;
t131=t130+t124;
t130=t13*t10;
t134=int_v_oo2zeta34*t22;
t135=t134+t130;
t130=t44*t57;
t134=t130+t135;
t130=t51*t60;
t136=t130+t134;
t130=t6*t136;
t134=t130+t131;
t130=t29*t134;
t131=t130+t123;
t130=t1*t121;
t137=t4*t136;
t138=t137+t130;
t137=t13*t22;
t139=int_v_oo2zeta34*t38;
t140=t139+t137;
t137=t44*t60;
t139=t137+t140;
t137=t44*t22;
t141=t51*t38;
t142=t141+t137;
t137=t51*t142;
t141=t137+t139;
t137=t6*t141;
t139=t137+t138;
t137=t8*t139;
t138=t137+t131;
t131=t1*t127;
t137=t14*t133;
t142=t137+t131;
t143=int_v_oo2zeta12*t136;
t144=t143+t142;
t142=t1*t126;
t145=t13*t26;
t146=int_v_oo2zeta34*t7;
t147=t146+t145;
t145=t44*t48;
t146=t51*t26;
t148=t146+t145;
t145=t44*t148;
t146=t145+t147;
t145=t51*t63;
t148=t145+t146;
t145=t4*t148;
t146=t145+t142;
t145=t6*t133;
t149=t145+t146;
t145=t4*t149;
t146=t145+t144;
t144=t6*t134;
t145=t144+t146;
t144=t4*t145;
t146=t144+t138;
t138=t1*t129;
t144=t14*t136;
t150=t144+t138;
t151=int_v_oo2zeta12*t141;
t152=t151+t150;
t150=t4*t134;
t153=t150+t152;
t150=t6*t139;
t152=t150+t153;
int_v_list230[56]=t152;
t150=t6*t152;
t153=t150+t146;
int_v_list330[96]=t153;
t146=t44*t88;
t150=t51*t90;
t154=t150+t146;
t146=t14*t154;
t150=t44*t90;
t155=t79*int_v_list002[0];
t156=t86*int_v_list001[0];
t157=t156+t155;
t155=t51*t157;
t156=t155+t150;
t150=int_v_oo2zeta12*t156;
t155=t150+t146;
t158=t79*int_v_list005[0];
t159=t86*int_v_list004[0];
t160=t159+t158;
t158=t44*t160;
t159=t51*t88;
t161=t159+t158;
t158=t4*t161;
t159=t6*t154;
t162=t159+t158;
t158=t4*t162;
t159=t158+t155;
t155=t4*t154;
t158=t6*t156;
t163=t158+t155;
t155=t6*t163;
t158=t155+t159;
t155=t1*t158;
t159=t44*t99;
t164=t51*t101;
t165=t164+t159;
t159=t29*t165;
t164=t159+t155;
t155=t1*t156;
t159=t44*t92;
t166=t51*t95;
t167=t166+t159;
t159=t4*t167;
t166=t159+t155;
t155=t44*t95;
t159=t79*t22;
t22=t86*t38;
t38=t22+t159;
t22=t51*t38;
t159=t22+t155;
t22=t6*t159;
t155=t22+t166;
t22=t8*t155;
t166=t22+t164;
t22=t1*t162;
t164=t44*t98;
t168=t51*t92;
t169=t168+t164;
t164=t14*t169;
t168=t164+t22;
t22=int_v_oo2zeta12*t167;
t170=t22+t168;
t168=t1*t161;
t171=t79*t48;
t48=t86*t26;
t26=t48+t171;
t48=t44*t26;
t171=t51*t98;
t172=t171+t48;
t48=t4*t172;
t171=t48+t168;
t48=t6*t169;
t168=t48+t171;
t48=t4*t168;
t171=t48+t170;
t48=t6*t165;
t170=t48+t171;
t48=t4*t170;
t171=t48+t166;
t48=t1*t163;
t166=t14*t167;
t173=t166+t48;
t48=int_v_oo2zeta12*t159;
t174=t48+t173;
t173=t4*t165;
t175=t173+t174;
t173=t6*t155;
t174=t173+t175;
int_v_list230[55]=t174;
t173=t6*t174;
t175=t173+t171;
int_v_list330[95]=t175;
t171=t79*t88;
t173=t16+t171;
t16=t86*t90;
t171=t16+t173;
t16=t14*t171;
t173=t79*t90;
t176=t20+t173;
t20=t86*t157;
t173=t20+t176;
t20=int_v_oo2zeta12*t173;
t176=t20+t16;
t177=t79*t160;
t178=t25+t177;
t25=t86*t88;
t177=t25+t178;
t25=t4*t177;
t178=t6*t171;
t179=t178+t25;
t25=t4*t179;
t178=t25+t176;
t25=t4*t171;
t180=t6*t173;
t181=t180+t25;
t25=t6*t181;
t180=t25+t178;
t25=t1*t180;
t178=t1*t171;
t182=t79*t98;
t183=t132+t182;
t132=t86*t92;
t182=t132+t183;
t132=t4*t182;
t183=t132+t178;
t132=t79*t92;
t184=t135+t132;
t132=t86*t95;
t135=t132+t184;
t132=t6*t135;
t184=t132+t183;
t132=t29*t184;
t183=t132+t25;
t132=t1*t173;
t185=t4*t135;
t186=t185+t132;
t185=t79*t95;
t187=t140+t185;
t140=t86*t38;
t38=t140+t187;
t140=t6*t38;
t185=t140+t186;
t140=t8*t185;
t186=t140+t183;
t140=t1*t179;
t183=t14*t182;
t187=t183+t140;
t188=int_v_oo2zeta12*t135;
t189=t188+t187;
t187=t1*t177;
t190=t79*t26;
t26=t147+t190;
t147=t86*t98;
t190=t147+t26;
t26=t4*t190;
t147=t26+t187;
t26=t6*t182;
t191=t26+t147;
t26=t4*t191;
t147=t26+t189;
t26=t6*t184;
t189=t26+t147;
t26=t4*t189;
t147=t26+t186;
t26=t1*t181;
t186=t14*t135;
t192=t186+t26;
t193=int_v_oo2zeta12*t38;
t194=t193+t192;
t192=t4*t184;
t195=t192+t194;
t192=t6*t185;
t194=t192+t195;
int_v_list230[54]=t194;
t192=t6*t194;
t195=t192+t147;
int_v_list330[94]=t195;
t147=t30*t53;
t192=t32*t55;
t196=t192+t147;
t147=t44*t126;
t192=t147+t196;
t147=t51*t119;
t196=t147+t192;
t147=t4*t196;
t192=t30*t55;
t197=t32*t122;
t198=t197+t192;
t192=t44*t119;
t197=t192+t198;
t192=t51*t121;
t198=t192+t197;
t192=t6*t198;
t197=t192+t147;
t147=t29*t197;
t192=t4*t198;
t199=t30*t122;
t200=t44*int_v_list001[0];
t201=t51*int_v_list000[0];
t202=t201+t200;
t200=t32*t202;
t201=t200+t199;
t199=t44*t121;
t200=t199+t201;
t199=t44*t122;
t122=t39+t199;
t199=t51*t202;
t201=t199+t122;
t122=t51*t201;
t199=t122+t200;
t122=t6*t199;
t200=t122+t192;
t122=t8*t200;
t192=t122+t147;
t122=t14*t196;
t147=int_v_oo2zeta12*t198;
t201=t147+t122;
t202=t30*t125;
t203=t32*t53;
t204=t203+t202;
t202=t44*int_v_list006[0];
t203=t51*int_v_list005[0];
t205=t203+t202;
t202=t44*t205;
t203=t47+t202;
t202=t51*t125;
t125=t202+t203;
t202=t44*t125;
t125=t202+t204;
t202=t51*t126;
t203=t202+t125;
t125=t4*t203;
t202=t6*t196;
t204=t202+t125;
t125=t4*t204;
t202=t125+t201;
t125=t6*t197;
t205=t125+t202;
t125=t4*t205;
t202=t125+t192;
t125=t14*t198;
t192=int_v_oo2zeta12*t199;
t206=t192+t125;
t207=t4*t197;
t208=t207+t206;
t207=t6*t200;
t209=t207+t208;
int_v_list230[53]=t209;
t207=t6*t209;
t208=t207+t202;
int_v_list330[93]=t208;
t202=t13*t88;
t207=int_v_oo2zeta34*t90;
t210=t207+t202;
t202=t44*t161;
t207=t202+t210;
t202=t51*t154;
t210=t202+t207;
t202=t4*t210;
t207=t13*t90;
t211=int_v_oo2zeta34*t157;
t212=t211+t207;
t207=t44*t154;
t211=t207+t212;
t207=t51*t156;
t212=t207+t211;
t207=t6*t212;
t211=t207+t202;
t202=t29*t211;
t207=t4*t212;
t213=t13*t157;
t214=t79*int_v_list001[0];
t215=t86*int_v_list000[0];
t216=t215+t214;
t214=int_v_oo2zeta34*t216;
t215=t214+t213;
t213=t44*t156;
t214=t213+t215;
t213=t44*t157;
t215=t51*t216;
t217=t215+t213;
t213=t51*t217;
t215=t213+t214;
t213=t6*t215;
t214=t213+t207;
t207=t8*t214;
t213=t207+t202;
t202=t14*t210;
t207=int_v_oo2zeta12*t212;
t217=t207+t202;
t218=t13*t160;
t13=int_v_oo2zeta34*t88;
t219=t13+t218;
t13=t79*int_v_list006[0];
t218=t86*int_v_list005[0];
t220=t218+t13;
t13=t44*t220;
t218=t51*t160;
t221=t218+t13;
t13=t44*t221;
t218=t13+t219;
t13=t51*t161;
t219=t13+t218;
t13=t4*t219;
t218=t6*t210;
t221=t218+t13;
t13=t4*t221;
t218=t13+t217;
t13=t6*t211;
t217=t13+t218;
t13=t4*t217;
t218=t13+t213;
t13=t14*t212;
t213=int_v_oo2zeta12*t215;
t222=t213+t13;
t223=t4*t211;
t224=t223+t222;
t222=t6*t214;
t223=t222+t224;
int_v_list230[52]=t223;
t222=t6*t223;
t224=t222+t218;
int_v_list330[92]=t224;
t218=t44*t177;
t222=t51*t171;
t225=t222+t218;
t218=t4*t225;
t222=t44*t171;
t226=t51*t173;
t227=t226+t222;
t222=t6*t227;
t226=t222+t218;
t218=t29*t226;
t222=t4*t227;
t228=t44*t173;
t229=t79*t157;
t230=t39+t229;
t39=t86*t216;
t229=t39+t230;
t39=t51*t229;
t230=t39+t228;
t39=t6*t230;
t228=t39+t222;
t39=t8*t228;
t222=t39+t218;
t39=t14*t225;
t218=int_v_oo2zeta12*t227;
t231=t218+t39;
t232=t79*t220;
t220=t47+t232;
t47=t86*t160;
t232=t47+t220;
t47=t44*t232;
t220=t51*t177;
t233=t220+t47;
t47=t4*t233;
t220=t6*t225;
t234=t220+t47;
t47=t4*t234;
t220=t47+t231;
t47=t6*t226;
t231=t47+t220;
t47=t4*t231;
t220=t47+t222;
t47=t14*t227;
t222=int_v_oo2zeta12*t230;
t235=t222+t47;
t236=t4*t226;
t237=t236+t235;
t235=t6*t228;
t236=t235+t237;
int_v_list230[51]=t236;
t235=t6*t236;
t237=t235+t220;
int_v_list330[91]=t237;
t220=t30*t88;
t235=t32*t90;
t238=t235+t220;
t220=t79*t177;
t235=t220+t238;
t220=t86*t171;
t238=t220+t235;
t220=t4*t238;
t235=t30*t90;
t239=t32*t157;
t240=t239+t235;
t235=t79*t171;
t239=t235+t240;
t235=t86*t173;
t240=t235+t239;
t235=t6*t240;
t239=t235+t220;
t220=t29*t239;
t235=t4*t240;
t241=t30*t157;
t157=t32*t216;
t216=t157+t241;
t157=t79*t173;
t241=t157+t216;
t157=t86*t229;
t216=t157+t241;
t157=t6*t216;
t229=t157+t235;
t157=t8*t229;
t235=t157+t220;
t157=t14*t238;
t220=int_v_oo2zeta12*t240;
t241=t220+t157;
t242=t30*t160;
t30=t32*t88;
t32=t30+t242;
t30=t79*t232;
t79=t30+t32;
t30=t86*t177;
t32=t30+t79;
t30=t4*t32;
t79=t6*t238;
t86=t79+t30;
t30=t4*t86;
t79=t30+t241;
t30=t6*t239;
t160=t30+t79;
t30=t4*t160;
t79=t30+t235;
t30=t14*t240;
t232=int_v_oo2zeta12*t216;
t235=t232+t30;
t242=t4*t239;
t4=t242+t235;
t242=t6*t229;
t243=t242+t4;
int_v_list230[50]=t243;
t4=t6*t243;
t6=t4+t79;
int_v_list330[90]=t6;
t4=int_v_W2-int_v_p122;
t79=t4*t43;
t242=int_v_p122-int_v_r12;
t244=t242*t46;
t245=t244+t79;
int_v_list330[89]=t245;
t79=t1*t28;
t28=t4*t78;
t244=t28+t79;
t28=t242*t84;
t246=t28+t244;
int_v_list330[88]=t246;
t28=t4*t111;
t244=t242*t117;
t247=t244+t28;
int_v_list330[87]=t247;
t28=t4*t145;
t244=t61+t28;
t28=t242*t152;
t61=t28+t244;
int_v_list330[86]=t61;
t28=t1*t100;
t100=t4*t170;
t244=t100+t28;
t28=t242*t174;
t100=t28+t244;
int_v_list330[85]=t100;
t28=t4*t189;
t244=t242*t194;
t248=t244+t28;
int_v_list330[84]=t248;
t28=t24*t128;
t128=t4*t205;
t244=t128+t28;
t28=t242*t209;
t128=t28+t244;
int_v_list330[83]=t128;
t28=t9*t158;
t158=t4*t217;
t244=t158+t28;
t158=t242*t223;
t249=t158+t244;
int_v_list330[82]=t249;
t158=t4*t231;
t244=t25+t158;
t25=t242*t236;
t158=t25+t244;
int_v_list330[81]=t158;
t25=t4*t160;
t244=t242*t243;
t250=t244+t25;
int_v_list330[80]=t250;
t25=int_v_W1-int_v_p121;
t244=t43*t25;
t43=int_v_p121-int_v_r11;
t251=t43*t46;
t46=t251+t244;
int_v_list330[79]=t46;
t244=t25*t78;
t78=t43*t84;
t84=t78+t244;
int_v_list330[78]=t84;
t78=t25*t111;
t111=t79+t78;
t78=t43*t117;
t79=t78+t111;
int_v_list330[77]=t79;
t78=t25*t145;
t111=t43*t152;
t117=t111+t78;
int_v_list330[76]=t117;
t78=t25*t170;
t111=t1*t65;
t65=t111+t78;
t78=t43*t174;
t111=t78+t65;
int_v_list330[75]=t111;
t65=t25*t189;
t78=t96+t65;
t65=t43*t194;
t96=t65+t78;
int_v_list330[74]=t96;
t65=t25*t205;
t78=t43*t209;
t145=t78+t65;
int_v_list330[73]=t145;
t65=t25*t217;
t78=t123+t65;
t65=t43*t223;
t123=t65+t78;
int_v_list330[72]=t123;
t65=t25*t231;
t78=t28+t65;
t28=t43*t236;
t65=t28+t78;
int_v_list330[71]=t65;
t28=t24*t180;
t78=t25*t160;
t152=t78+t28;
t28=t43*t243;
t78=t28+t152;
int_v_list330[70]=t78;
t28=t14*t31;
t152=int_v_oo2zeta12*t18;
t160=t152+t28;
t28=t4*t42;
t152=t242*t31;
t170=t152+t28;
t28=t4*t170;
t152=t28+t160;
t28=t4*t31;
t170=t242*t18;
t174=t170+t28;
int_v_list230[49]=t174;
t28=t242*t174;
t170=t28+t152;
int_v_list330[69]=t170;
t28=t4*t23;
t152=t242*t19;
t174=t152+t28;
t28=t1*t174;
t152=t14*t68;
t174=t152+t28;
t28=int_v_oo2zeta12*t72;
t180=t28+t174;
t174=t1*t23;
t189=t4*t81;
t194=t189+t174;
t189=t242*t68;
t205=t189+t194;
t189=t4*t205;
t194=t189+t180;
t180=t1*t19;
t189=t4*t68;
t205=t189+t180;
t189=t242*t72;
t209=t189+t205;
int_v_list230[48]=t209;
t189=t242*t209;
t205=t189+t194;
int_v_list330[68]=t205;
t189=t14*t103;
t194=int_v_oo2zeta12*t107;
t209=t194+t189;
t217=t4*t114;
t223=t242*t103;
t231=t223+t217;
t217=t4*t231;
t223=t217+t209;
t209=t4*t103;
t217=t242*t107;
t231=t217+t209;
int_v_list230[47]=t231;
t209=t242*t231;
t217=t209+t223;
int_v_list330[67]=t217;
t209=t1*t11;
t11=t4*t64;
t223=t11+t209;
t11=t242*t66;
t231=t11+t223;
t11=t9*t231;
t223=t14*t134;
t231=t223+t11;
t11=int_v_oo2zeta12*t139;
t236=t11+t231;
t231=t4*t149;
t243=t67+t231;
t67=t242*t134;
t231=t67+t243;
t67=t4*t231;
t231=t67+t236;
t67=t4*t134;
t236=t70+t67;
t67=t242*t139;
t70=t67+t236;
int_v_list230[46]=t70;
t67=t242*t70;
t70=t67+t231;
int_v_list330[66]=t70;
t67=t4*t99;
t231=t242*t101;
t236=t231+t67;
t67=t1*t236;
t231=t14*t165;
t236=t231+t67;
t67=int_v_oo2zeta12*t155;
t243=t67+t236;
t236=t1*t99;
t244=t4*t168;
t251=t244+t236;
t236=t242*t165;
t244=t236+t251;
t236=t4*t244;
t244=t236+t243;
t236=t1*t101;
t243=t4*t165;
t251=t243+t236;
t236=t242*t155;
t243=t236+t251;
int_v_list230[45]=t243;
t236=t242*t243;
t243=t236+t244;
int_v_list330[65]=t243;
t236=t14*t184;
t244=int_v_oo2zeta12*t185;
t251=t244+t236;
t252=t4*t191;
t253=t242*t184;
t254=t253+t252;
t252=t4*t254;
t253=t252+t251;
t251=t4*t184;
t252=t242*t185;
t254=t252+t251;
int_v_list230[44]=t254;
t251=t242*t254;
t252=t251+t253;
int_v_list330[64]=t252;
t251=t9*t54;
t54=t4*t127;
t253=t54+t251;
t54=t242*t129;
t251=t54+t253;
t54=t24*t251;
t251=t14*t197;
t253=t251+t54;
t54=int_v_oo2zeta12*t200;
t254=t54+t253;
t253=t24*t127;
t255=t4*t204;
t256=t255+t253;
t253=t242*t197;
t255=t253+t256;
t253=t4*t255;
t255=t253+t254;
t253=t24*t129;
t254=t4*t197;
t256=t254+t253;
t253=t242*t200;
t254=t253+t256;
int_v_list230[43]=t254;
t253=t242*t254;
t254=t253+t255;
int_v_list330[63]=t254;
t253=t4*t162;
t255=t82+t253;
t82=t242*t163;
t253=t82+t255;
t82=t9*t253;
t253=t14*t211;
t255=t253+t82;
t82=int_v_oo2zeta12*t214;
t256=t82+t255;
t255=t9*t162;
t257=t4*t221;
t258=t257+t255;
t257=t242*t211;
t259=t257+t258;
t257=t4*t259;
t258=t257+t256;
t256=t9*t163;
t257=t4*t211;
t259=t257+t256;
t257=t242*t214;
t260=t257+t259;
int_v_list230[42]=t260;
t257=t242*t260;
t259=t257+t258;
int_v_list330[62]=t259;
t257=t4*t179;
t258=t242*t181;
t260=t258+t257;
t257=t1*t260;
t258=t14*t226;
t260=t258+t257;
t257=int_v_oo2zeta12*t228;
t261=t257+t260;
t260=t4*t234;
t262=t140+t260;
t140=t242*t226;
t260=t140+t262;
t140=t4*t260;
t260=t140+t261;
t140=t4*t226;
t261=t26+t140;
t26=t242*t228;
t140=t26+t261;
int_v_list230[41]=t140;
t26=t242*t140;
t140=t26+t260;
int_v_list330[61]=t140;
t26=t14*t239;
t260=int_v_oo2zeta12*t229;
t261=t260+t26;
t262=t4*t86;
t263=t242*t239;
t264=t263+t262;
t262=t4*t264;
t263=t262+t261;
t261=t4*t239;
t262=t242*t229;
t264=t262+t261;
int_v_list230[40]=t264;
t261=t242*t264;
t262=t261+t263;
int_v_list330[60]=t262;
t261=t25*t42;
t42=t43*t31;
t263=t42+t261;
t42=t4*t263;
t261=t25*t31;
t31=t43*t18;
t18=t31+t261;
int_v_list230[39]=t18;
t31=t242*t18;
t261=t31+t42;
int_v_list330[59]=t261;
t31=t25*t23;
t23=t43*t19;
t19=t23+t31;
t23=t1*t19;
t19=t25*t81;
t31=t43*t68;
t42=t31+t19;
t19=t4*t42;
t31=t19+t23;
t19=t25*t68;
t68=t43*t72;
t72=t68+t19;
int_v_list230[38]=t72;
t19=t242*t72;
t68=t19+t31;
int_v_list330[58]=t68;
t19=t25*t114;
t31=t174+t19;
t19=t43*t103;
t81=t19+t31;
t19=t4*t81;
t31=t25*t103;
t103=t180+t31;
t31=t43*t107;
t107=t31+t103;
int_v_list230[37]=t107;
t31=t242*t107;
t103=t31+t19;
int_v_list330[57]=t103;
t19=t25*t64;
t31=t43*t66;
t114=t31+t19;
t19=t9*t114;
t31=t25*t149;
t149=t43*t134;
t174=t149+t31;
t31=t4*t174;
t149=t31+t19;
t19=t25*t134;
t31=t43*t139;
t134=t31+t19;
int_v_list230[36]=t134;
t19=t242*t134;
t31=t19+t149;
int_v_list330[56]=t31;
t19=t25*t99;
t99=t209+t19;
t19=t43*t101;
t101=t19+t99;
t19=t1*t101;
t99=t25*t168;
t139=t1*t64;
t64=t139+t99;
t99=t43*t165;
t139=t99+t64;
t64=t4*t139;
t99=t64+t19;
t19=t25*t165;
t64=t1*t66;
t66=t64+t19;
t19=t43*t155;
t64=t19+t66;
int_v_list230[35]=t64;
t19=t242*t64;
t66=t19+t99;
int_v_list330[55]=t66;
t19=t25*t191;
t99=t102+t19;
t19=t43*t184;
t102=t19+t99;
t19=t4*t102;
t99=t25*t184;
t149=t49+t99;
t49=t43*t185;
t99=t49+t149;
int_v_list230[34]=t99;
t49=t242*t99;
t149=t49+t19;
int_v_list330[54]=t149;
t19=t25*t127;
t49=t43*t129;
t127=t49+t19;
t19=t24*t127;
t49=t25*t204;
t129=t43*t197;
t155=t129+t49;
t49=t4*t155;
t129=t49+t19;
t19=t25*t197;
t49=t43*t200;
t165=t49+t19;
int_v_list230[33]=t165;
t19=t242*t165;
t49=t19+t129;
int_v_list330[53]=t49;
t19=t25*t162;
t129=t45+t19;
t19=t43*t163;
t45=t19+t129;
t19=t9*t45;
t45=t25*t221;
t129=t131+t45;
t45=t43*t211;
t131=t45+t129;
t45=t4*t131;
t129=t45+t19;
t45=t25*t211;
t162=t138+t45;
t45=t43*t214;
t138=t45+t162;
int_v_list230[32]=t138;
t45=t242*t138;
t162=t45+t129;
int_v_list330[52]=t162;
t45=t9*t89;
t89=t25*t179;
t129=t89+t45;
t45=t43*t181;
t89=t45+t129;
t45=t1*t89;
t129=t25*t234;
t163=t255+t129;
t129=t43*t226;
t168=t129+t163;
t129=t4*t168;
t163=t129+t45;
t45=t25*t226;
t129=t256+t45;
t45=t43*t228;
t180=t45+t129;
int_v_list230[31]=t180;
t45=t242*t180;
t129=t45+t163;
int_v_list330[51]=t129;
t45=t24*t179;
t163=t25*t86;
t86=t163+t45;
t45=t43*t239;
t163=t45+t86;
t45=t4*t163;
t86=t24*t181;
t179=t25*t239;
t181=t179+t86;
t86=t43*t229;
t179=t86+t181;
int_v_list230[30]=t179;
t86=t242*t179;
t181=t86+t45;
int_v_list330[50]=t181;
t45=t25*t263;
t86=t160+t45;
t45=t43*t18;
t18=t45+t86;
int_v_list330[49]=t18;
t45=t28+t152;
t28=t25*t42;
t42=t28+t45;
t28=t43*t72;
t45=t28+t42;
int_v_list330[48]=t45;
t28=t189+t23;
t23=t194+t28;
t28=t25*t81;
t42=t28+t23;
t23=t43*t107;
t28=t23+t42;
int_v_list330[47]=t28;
t23=t11+t223;
t11=t25*t174;
t42=t11+t23;
t11=t43*t134;
t23=t11+t42;
int_v_list330[46]=t23;
t11=t1*t114;
t42=t231+t11;
t11=t67+t42;
t42=t25*t139;
t67=t42+t11;
t11=t43*t64;
t42=t11+t67;
int_v_list330[45]=t42;
t11=t9*t101;
t64=t236+t11;
t11=t244+t64;
t64=t25*t102;
t67=t64+t11;
t11=t43*t99;
t64=t11+t67;
int_v_list330[44]=t64;
t11=t54+t251;
t54=t25*t155;
t67=t54+t11;
t11=t43*t165;
t54=t11+t67;
int_v_list330[43]=t54;
t11=t1*t127;
t67=t253+t11;
t11=t82+t67;
t67=t25*t131;
t72=t67+t11;
t11=t43*t138;
t67=t11+t72;
int_v_list330[42]=t67;
t11=t258+t19;
t19=t257+t11;
t11=t25*t168;
t72=t11+t19;
t11=t43*t180;
t19=t11+t72;
int_v_list330[41]=t19;
t11=t24*t89;
t72=t26+t11;
t11=t260+t72;
t26=t25*t163;
t72=t26+t11;
t11=t43*t179;
t26=t11+t72;
int_v_list330[40]=t26;
t11=t4*t34;
t72=t242*t35;
t81=t72+t11;
t11=t29*t81;
t72=t4*t35;
t82=t242*t37;
t86=t82+t72;
t72=t8*t86;
t82=t72+t11;
t11=t33+t36;
t33=t4*t5;
t36=t242*t34;
t72=t36+t33;
t33=t4*t72;
t36=t33+t11;
t33=t242*t81;
t72=t33+t36;
t33=t4*t72;
t36=t33+t82;
t33=t3+t41;
t3=t4*t81;
t41=t3+t33;
t3=t242*t86;
t72=t3+t41;
int_v_list230[29]=t72;
t3=t242*t72;
t41=t3+t36;
int_v_list330[39]=t41;
t3=t4*t75;
t36=t1*t17;
t72=t36+t3;
t3=t242*t71;
t81=t3+t72;
t3=t29*t81;
t72=t12+t15;
t12=t4*t27;
t15=t242*t17;
t82=t15+t12;
t12=t4*t82;
t15=t12+t72;
t12=t4*t17;
t86=t242*t21;
t89=t86+t12;
t12=t242*t89;
t86=t12+t15;
t12=t1*t86;
t15=t12+t3;
t3=t4*t71;
t12=t1*t21;
t86=t12+t3;
t3=t242*t73;
t99=t3+t86;
t3=t8*t99;
t86=t3+t15;
t3=t1*t82;
t15=t69+t3;
t3=t76+t15;
t15=t4*t80;
t82=t1*t27;
t101=t82+t15;
t15=t242*t75;
t102=t15+t101;
t15=t4*t102;
t101=t15+t3;
t3=t242*t81;
t15=t3+t101;
t3=t4*t15;
t15=t3+t86;
t3=t1*t89;
t86=t77+t3;
t3=t83+t86;
t86=t4*t81;
t81=t86+t3;
t3=t242*t99;
t86=t3+t81;
int_v_list230[28]=t86;
t3=t242*t86;
t81=t3+t15;
int_v_list330[38]=t81;
t3=t4*t109;
t15=t242*t106;
t86=t15+t3;
t3=t29*t86;
t15=t4*t106;
t89=t242*t40;
t99=t89+t15;
t15=t8*t99;
t89=t15+t3;
t3=t110+t104;
t15=t4*t113;
t101=t242*t109;
t102=t101+t15;
t15=t4*t102;
t101=t15+t3;
t3=t242*t86;
t15=t3+t101;
t3=t4*t15;
t15=t3+t89;
t3=t116+t105;
t89=t4*t86;
t86=t89+t3;
t3=t242*t99;
t89=t3+t86;
int_v_list230[27]=t89;
t3=t242*t89;
t86=t3+t15;
int_v_list330[37]=t86;
t3=t4*t7;
t15=t242*t10;
t89=t15+t3;
t3=t1*t89;
t15=t52+t3;
t3=t58+t15;
t15=t4*t63;
t89=t1*t7;
t99=t89+t15;
t15=t242*t57;
t101=t15+t99;
t15=t4*t101;
t99=t15+t3;
t3=t4*t57;
t15=t1*t10;
t102=t15+t3;
t3=t242*t60;
t107=t3+t102;
t3=t242*t107;
t102=t3+t99;
t3=t9*t102;
t99=t4*t133;
t102=t9*t57;
t114=t102+t99;
t99=t242*t136;
t102=t99+t114;
t99=t29*t102;
t114=t99+t3;
t3=t4*t136;
t99=t62+t3;
t3=t242*t141;
t62=t3+t99;
t3=t8*t62;
t99=t3+t114;
t3=t9*t101;
t101=t137+t3;
t3=t143+t101;
t101=t4*t148;
t114=t74+t101;
t74=t242*t133;
t101=t74+t114;
t74=t4*t101;
t101=t74+t3;
t3=t242*t102;
t74=t3+t101;
t3=t4*t74;
t74=t3+t99;
t3=t9*t107;
t99=t144+t3;
t3=t151+t99;
t99=t4*t102;
t101=t99+t3;
t3=t242*t62;
t62=t3+t101;
int_v_list230[26]=t62;
t3=t242*t62;
t62=t3+t74;
int_v_list330[36]=t62;
t3=t93+t87;
t74=t4*t98;
t99=t242*t92;
t101=t99+t74;
t74=t4*t101;
t99=t74+t3;
t3=t4*t92;
t74=t242*t95;
t102=t74+t3;
t3=t242*t102;
t74=t3+t99;
t3=t1*t74;
t74=t1*t92;
t99=t4*t169;
t107=t99+t74;
t74=t242*t167;
t99=t74+t107;
t74=t29*t99;
t107=t74+t3;
t3=t1*t95;
t74=t4*t167;
t114=t74+t3;
t3=t242*t159;
t74=t3+t114;
t3=t8*t74;
t114=t3+t107;
t3=t1*t101;
t101=t164+t3;
t3=t22+t101;
t101=t1*t98;
t107=t4*t172;
t127=t107+t101;
t101=t242*t169;
t107=t101+t127;
t101=t4*t107;
t107=t101+t3;
t3=t242*t99;
t101=t3+t107;
t3=t4*t101;
t101=t3+t114;
t3=t1*t102;
t102=t166+t3;
t3=t48+t102;
t102=t4*t99;
t99=t102+t3;
t3=t242*t74;
t74=t3+t99;
int_v_list230[25]=t74;
t3=t242*t74;
t74=t3+t101;
int_v_list330[35]=t74;
t3=t4*t182;
t99=t242*t135;
t101=t99+t3;
t3=t29*t101;
t99=t4*t135;
t102=t242*t38;
t107=t102+t99;
t99=t8*t107;
t102=t99+t3;
t3=t188+t183;
t99=t4*t190;
t114=t242*t182;
t127=t114+t99;
t99=t4*t127;
t114=t99+t3;
t3=t242*t101;
t99=t3+t114;
t3=t4*t99;
t99=t3+t102;
t3=t193+t186;
t102=t4*t101;
t101=t102+t3;
t3=t242*t107;
t102=t3+t101;
int_v_list230[24]=t102;
t3=t242*t102;
t101=t3+t99;
int_v_list330[34]=t101;
t3=t4*t53;
t99=t2+t3;
t3=t242*t55;
t102=t3+t99;
t3=t9*t102;
t99=t112+t3;
t3=t115+t99;
t99=t9*t53;
t102=t4*t126;
t107=t102+t99;
t99=t242*t119;
t102=t99+t107;
t99=t4*t102;
t107=t99+t3;
t3=t9*t55;
t99=t4*t119;
t112=t99+t3;
t3=t242*t121;
t99=t3+t112;
t3=t242*t99;
t112=t3+t107;
t3=t24*t112;
t107=t24*t119;
t112=t4*t196;
t114=t112+t107;
t107=t242*t198;
t112=t107+t114;
t107=t29*t112;
t114=t107+t3;
t3=t24*t121;
t107=t4*t198;
t115=t107+t3;
t3=t242*t199;
t107=t3+t115;
t3=t8*t107;
t115=t3+t114;
t3=t24*t102;
t102=t122+t3;
t3=t147+t102;
t102=t24*t126;
t114=t4*t203;
t122=t114+t102;
t102=t242*t196;
t114=t102+t122;
t102=t4*t114;
t114=t102+t3;
t3=t242*t112;
t102=t3+t114;
t3=t4*t102;
t102=t3+t115;
t3=t24*t99;
t99=t125+t3;
t3=t192+t99;
t99=t4*t112;
t112=t99+t3;
t3=t242*t107;
t99=t3+t112;
int_v_list230[23]=t99;
t3=t242*t99;
t99=t3+t102;
int_v_list330[33]=t99;
t3=t4*t88;
t102=t242*t90;
t107=t102+t3;
t3=t1*t107;
t102=t146+t3;
t3=t150+t102;
t102=t4*t161;
t107=t91+t102;
t91=t242*t154;
t102=t91+t107;
t91=t4*t102;
t107=t91+t3;
t3=t4*t154;
t91=t94+t3;
t3=t242*t156;
t94=t3+t91;
t3=t242*t94;
t91=t3+t107;
t3=t9*t91;
t91=t9*t154;
t107=t4*t210;
t112=t107+t91;
t91=t242*t212;
t107=t91+t112;
t91=t29*t107;
t112=t91+t3;
t3=t9*t156;
t91=t4*t212;
t114=t91+t3;
t91=t242*t215;
t115=t91+t114;
t91=t8*t115;
t114=t91+t112;
t91=t9*t102;
t102=t202+t91;
t91=t207+t102;
t102=t9*t161;
t112=t4*t219;
t122=t112+t102;
t112=t242*t210;
t125=t112+t122;
t112=t4*t125;
t122=t112+t91;
t91=t242*t107;
t112=t91+t122;
t91=t4*t112;
t112=t91+t114;
t91=t9*t94;
t94=t13+t91;
t91=t213+t94;
t94=t4*t107;
t107=t94+t91;
t91=t242*t115;
t94=t91+t107;
int_v_list230[22]=t94;
t91=t242*t94;
t94=t91+t112;
int_v_list330[32]=t94;
t91=t4*t177;
t107=t242*t171;
t112=t107+t91;
t91=t4*t112;
t107=t176+t91;
t91=t4*t171;
t114=t242*t173;
t115=t114+t91;
t91=t242*t115;
t114=t91+t107;
t91=t1*t114;
t107=t4*t225;
t114=t178+t107;
t107=t242*t227;
t122=t107+t114;
t107=t29*t122;
t114=t107+t91;
t91=t4*t227;
t107=t132+t91;
t91=t242*t230;
t125=t91+t107;
t91=t8*t125;
t107=t91+t114;
t91=t1*t112;
t112=t39+t91;
t91=t218+t112;
t112=t4*t233;
t114=t187+t112;
t112=t242*t225;
t127=t112+t114;
t112=t4*t127;
t114=t112+t91;
t91=t242*t122;
t112=t91+t114;
t91=t4*t112;
t112=t91+t107;
t91=t1*t115;
t107=t47+t91;
t91=t222+t107;
t107=t4*t122;
t114=t107+t91;
t91=t242*t125;
t107=t91+t114;
int_v_list230[21]=t107;
t91=t242*t107;
t107=t91+t112;
int_v_list330[31]=t107;
t91=t4*t238;
t112=t242*t240;
t114=t112+t91;
t91=t29*t114;
t112=t4*t240;
t115=t242*t216;
t122=t115+t112;
t112=t8*t122;
t115=t112+t91;
t91=t4*t32;
t112=t242*t238;
t125=t112+t91;
t91=t4*t125;
t112=t241+t91;
t91=t242*t114;
t125=t91+t112;
t91=t4*t125;
t112=t91+t115;
t91=t4*t114;
t114=t235+t91;
t91=t242*t122;
t115=t91+t114;
int_v_list230[20]=t115;
t91=t242*t115;
t114=t91+t112;
int_v_list330[30]=t114;
t91=t25*t34;
t112=t43*t35;
t115=t112+t91;
t91=t14*t115;
t112=t25*t35;
t35=t43*t37;
t37=t35+t112;
t35=int_v_oo2zeta12*t37;
t112=t35+t91;
t35=t25*t5;
t5=t43*t34;
t34=t5+t35;
t5=t4*t34;
t35=t242*t115;
t91=t35+t5;
t5=t4*t91;
t35=t5+t112;
t5=t4*t115;
t91=t242*t37;
t112=t91+t5;
int_v_list230[19]=t112;
t5=t242*t112;
t91=t5+t35;
int_v_list330[29]=t91;
t5=t25*t75;
t35=t43*t71;
t112=t35+t5;
t5=t14*t112;
t35=t25*t27;
t27=t43*t17;
t122=t27+t35;
t27=t4*t122;
t35=t25*t17;
t17=t43*t21;
t21=t17+t35;
t17=t242*t21;
t35=t17+t27;
t17=t1*t35;
t27=t17+t5;
t5=t25*t71;
t17=t43*t73;
t35=t17+t5;
t5=int_v_oo2zeta12*t35;
t17=t5+t27;
t5=t25*t80;
t27=t43*t75;
t71=t27+t5;
t5=t4*t71;
t27=t1*t122;
t73=t27+t5;
t5=t242*t112;
t75=t5+t73;
t5=t4*t75;
t73=t5+t17;
t5=t4*t112;
t17=t1*t21;
t75=t17+t5;
t5=t242*t35;
t80=t5+t75;
int_v_list230[18]=t80;
t5=t242*t80;
t75=t5+t73;
int_v_list330[28]=t75;
t5=t25*t109;
t73=t36+t5;
t5=t43*t106;
t36=t5+t73;
t5=t14*t36;
t73=t25*t106;
t80=t12+t73;
t12=t43*t40;
t40=t12+t80;
t12=int_v_oo2zeta12*t40;
t73=t12+t5;
t5=t25*t113;
t12=t82+t5;
t5=t43*t109;
t80=t5+t12;
t5=t4*t80;
t12=t242*t36;
t82=t12+t5;
t5=t4*t82;
t12=t5+t73;
t5=t4*t36;
t73=t242*t40;
t82=t73+t5;
int_v_list230[17]=t82;
t5=t242*t82;
t73=t5+t12;
int_v_list330[27]=t73;
t5=t25*t63;
t12=t43*t57;
t82=t12+t5;
t5=t4*t82;
t12=t25*t7;
t7=t43*t10;
t10=t7+t12;
t7=t1*t10;
t10=t7+t5;
t5=t25*t57;
t12=t43*t60;
t57=t12+t5;
t5=t242*t57;
t12=t5+t10;
t5=t9*t12;
t10=t25*t133;
t12=t43*t136;
t106=t12+t10;
t10=t14*t106;
t12=t10+t5;
t5=t25*t136;
t10=t43*t141;
t109=t10+t5;
t5=int_v_oo2zeta12*t109;
t10=t5+t12;
t5=t9*t82;
t12=t25*t148;
t113=t43*t133;
t125=t113+t12;
t12=t4*t125;
t113=t12+t5;
t5=t242*t106;
t12=t5+t113;
t5=t4*t12;
t12=t5+t10;
t5=t9*t57;
t10=t4*t106;
t113=t10+t5;
t5=t242*t109;
t10=t5+t113;
int_v_list230[16]=t10;
t5=t242*t10;
t10=t5+t12;
int_v_list330[26]=t10;
t5=t25*t98;
t12=t89+t5;
t5=t43*t92;
t89=t5+t12;
t5=t4*t89;
t12=t25*t92;
t98=t15+t12;
t12=t43*t95;
t15=t12+t98;
t12=t242*t15;
t95=t12+t5;
t5=t1*t95;
t12=t44*t89;
t95=t51*t15;
t98=t95+t12;
t12=t14*t98;
t95=t12+t5;
t5=t25*t167;
t12=t1*t60;
t60=t12+t5;
t5=t43*t159;
t12=t5+t60;
t5=int_v_oo2zeta12*t12;
t60=t5+t95;
t5=t1*t89;
t95=t25*t172;
t113=t1*t63;
t63=t113+t95;
t95=t43*t169;
t113=t95+t63;
t63=t4*t113;
t95=t63+t5;
t5=t242*t98;
t63=t5+t95;
t5=t4*t63;
t63=t5+t60;
t5=t1*t15;
t60=t4*t98;
t95=t60+t5;
t5=t242*t12;
t60=t5+t95;
int_v_list230[15]=t60;
t5=t242*t60;
t60=t5+t63;
int_v_list330[25]=t60;
t5=t25*t182;
t63=t9*t92;
t92=t63+t5;
t5=t43*t135;
t63=t5+t92;
t5=t14*t63;
t92=t25*t135;
t95=t97+t92;
t92=t43*t38;
t38=t92+t95;
t92=int_v_oo2zeta12*t38;
t95=t92+t5;
t5=t25*t190;
t92=t108+t5;
t5=t43*t182;
t97=t5+t92;
t5=t4*t97;
t92=t242*t63;
t108=t92+t5;
t5=t4*t108;
t92=t5+t95;
t5=t4*t63;
t95=t242*t38;
t108=t95+t5;
int_v_list230[14]=t108;
t5=t242*t108;
t95=t5+t92;
int_v_list330[24]=t95;
t5=t25*t53;
t53=t43*t55;
t55=t53+t5;
t5=t9*t55;
t53=t25*t126;
t92=t43*t119;
t108=t92+t53;
t53=t4*t108;
t92=t53+t5;
t5=t25*t119;
t53=t43*t121;
t119=t53+t5;
t5=t242*t119;
t53=t5+t92;
t5=t24*t53;
t53=t25*t196;
t92=t43*t198;
t121=t92+t53;
t53=t14*t121;
t92=t53+t5;
t5=t25*t198;
t53=t43*t199;
t126=t53+t5;
t5=int_v_oo2zeta12*t126;
t53=t5+t92;
t5=t24*t108;
t92=t25*t203;
t127=t43*t196;
t131=t127+t92;
t92=t4*t131;
t127=t92+t5;
t5=t242*t121;
t92=t5+t127;
t5=t4*t92;
t92=t5+t53;
t5=t24*t119;
t53=t4*t121;
t127=t53+t5;
t5=t242*t126;
t53=t5+t127;
int_v_list230[13]=t53;
t5=t242*t53;
t53=t5+t92;
int_v_list330[23]=t53;
t5=t25*t88;
t92=t2+t5;
t2=t43*t90;
t5=t2+t92;
t2=t1*t5;
t92=t25*t161;
t127=t56+t92;
t56=t43*t154;
t92=t56+t127;
t56=t4*t92;
t127=t56+t2;
t2=t25*t154;
t56=t59+t2;
t2=t43*t156;
t59=t2+t56;
t2=t242*t59;
t56=t2+t127;
t2=t9*t56;
t56=t25*t210;
t127=t124+t56;
t56=t43*t212;
t124=t56+t127;
t56=t14*t124;
t127=t56+t2;
t2=t25*t212;
t56=t130+t2;
t2=t43*t215;
t130=t2+t56;
t2=int_v_oo2zeta12*t130;
t56=t2+t127;
t2=t9*t92;
t127=t25*t219;
t132=t142+t127;
t127=t43*t210;
t133=t127+t132;
t127=t4*t133;
t132=t127+t2;
t127=t242*t124;
t134=t127+t132;
t127=t4*t134;
t132=t127+t56;
t56=t9*t59;
t127=t4*t124;
t134=t127+t56;
t127=t242*t130;
t135=t127+t134;
int_v_list230[12]=t135;
t127=t242*t135;
t134=t127+t132;
int_v_list330[22]=t134;
t127=t9*t88;
t88=t25*t177;
t132=t88+t127;
t88=t43*t171;
t127=t88+t132;
t88=t4*t127;
t132=t9*t90;
t90=t25*t171;
t135=t90+t132;
t90=t43*t173;
t132=t90+t135;
t90=t242*t132;
t135=t90+t88;
t88=t1*t135;
t90=t44*t127;
t44=t51*t132;
t51=t44+t90;
t44=t14*t51;
t90=t44+t88;
t44=t25*t227;
t88=t3+t44;
t3=t43*t230;
t44=t3+t88;
t3=int_v_oo2zeta12*t44;
t88=t3+t90;
t3=t1*t127;
t90=t25*t233;
t135=t102+t90;
t90=t43*t225;
t102=t90+t135;
t90=t4*t102;
t135=t90+t3;
t3=t242*t51;
t90=t3+t135;
t3=t4*t90;
t90=t3+t88;
t3=t1*t132;
t88=t4*t51;
t135=t88+t3;
t3=t242*t44;
t88=t3+t135;
int_v_list230[11]=t88;
t3=t242*t88;
t88=t3+t90;
int_v_list330[21]=t88;
t3=t24*t171;
t90=t25*t238;
t135=t90+t3;
t3=t43*t240;
t90=t3+t135;
t3=t14*t90;
t14=t24*t173;
t135=t25*t240;
t136=t135+t14;
t14=t43*t216;
t135=t14+t136;
t14=int_v_oo2zeta12*t135;
t136=t14+t3;
t3=t24*t177;
t14=t25*t32;
t32=t14+t3;
t3=t43*t238;
t14=t3+t32;
t3=t4*t14;
t32=t242*t90;
t138=t32+t3;
t3=t4*t138;
t32=t3+t136;
t3=t4*t90;
t136=t242*t135;
t138=t136+t3;
int_v_list230[10]=t138;
t3=t242*t138;
t136=t3+t32;
int_v_list330[20]=t136;
t3=t25*t34;
t32=t11+t3;
t3=t43*t115;
t11=t3+t32;
t3=t4*t11;
t32=t25*t115;
t34=t33+t32;
t32=t43*t37;
t33=t32+t34;
int_v_list230[9]=t33;
t32=t242*t33;
t34=t32+t3;
int_v_list330[19]=t34;
t3=t76+t69;
t32=t25*t71;
t69=t32+t3;
t3=t43*t112;
t32=t3+t69;
t3=t4*t32;
t69=t25*t122;
t71=t72+t69;
t69=t43*t21;
t21=t69+t71;
t69=t1*t21;
t21=t69+t3;
t3=t83+t77;
t71=t25*t112;
t72=t71+t3;
t3=t43*t35;
t71=t3+t72;
int_v_list230[8]=t71;
t3=t242*t71;
t72=t3+t21;
int_v_list330[18]=t72;
t3=t104+t27;
t21=t110+t3;
t3=t25*t80;
t27=t3+t21;
t3=t43*t36;
t21=t3+t27;
t3=t4*t21;
t27=t105+t17;
t17=t116+t27;
t27=t25*t36;
t76=t27+t17;
t17=t43*t40;
t27=t17+t76;
int_v_list230[7]=t27;
t17=t242*t27;
t76=t17+t3;
int_v_list330[17]=t76;
t3=t58+t52;
t17=t25*t82;
t52=t17+t3;
t3=t43*t57;
t17=t3+t52;
t3=t9*t17;
t52=t143+t137;
t58=t25*t125;
t77=t58+t52;
t52=t43*t106;
t58=t52+t77;
t52=t4*t58;
t77=t52+t3;
t3=t151+t144;
t52=t25*t106;
t80=t52+t3;
t3=t43*t109;
t52=t3+t80;
int_v_list230[6]=t52;
t3=t242*t52;
t80=t3+t77;
int_v_list330[16]=t80;
t3=t87+t7;
t7=t93+t3;
t3=t25*t89;
t77=t3+t7;
t3=t43*t15;
t7=t3+t77;
t3=t1*t7;
t77=t1*t82;
t82=t164+t77;
t77=t22+t82;
t22=t25*t113;
t82=t22+t77;
t22=t43*t98;
t77=t22+t82;
t22=t4*t77;
t82=t22+t3;
t3=t1*t57;
t22=t166+t3;
t3=t48+t22;
t22=t25*t98;
t48=t22+t3;
t3=t43*t12;
t22=t3+t48;
int_v_list230[5]=t22;
t3=t242*t22;
t48=t3+t82;
int_v_list330[15]=t48;
t3=t9*t89;
t57=t183+t3;
t3=t188+t57;
t57=t25*t97;
t82=t57+t3;
t3=t43*t63;
t57=t3+t82;
t3=t4*t57;
t82=t9*t15;
t15=t186+t82;
t82=t193+t15;
t15=t25*t63;
t83=t15+t82;
t15=t43*t38;
t82=t15+t83;
int_v_list230[4]=t82;
t15=t242*t82;
t83=t15+t3;
int_v_list330[14]=t83;
t3=t25*t108;
t15=t120+t3;
t3=t43*t119;
t87=t3+t15;
t3=t24*t87;
t15=t25*t131;
t89=t201+t15;
t15=t43*t121;
t93=t15+t89;
t15=t4*t93;
t89=t15+t3;
t3=t25*t121;
t15=t206+t3;
t3=t43*t126;
t97=t3+t15;
int_v_list230[3]=t97;
t3=t242*t97;
t15=t3+t89;
int_v_list330[13]=t15;
t3=t1*t55;
t55=t146+t3;
t3=t150+t55;
t55=t25*t92;
t89=t55+t3;
t3=t43*t59;
t55=t3+t89;
t3=t9*t55;
t55=t1*t108;
t59=t202+t55;
t55=t207+t59;
t59=t25*t133;
t89=t59+t55;
t55=t43*t124;
t59=t55+t89;
t55=t4*t59;
t89=t55+t3;
t55=t1*t119;
t92=t13+t55;
t13=t213+t92;
t55=t25*t124;
t92=t55+t13;
t13=t43*t130;
t55=t13+t92;
int_v_list230[2]=t55;
t13=t242*t55;
t92=t13+t89;
int_v_list330[12]=t92;
t13=t9*t5;
t5=t16+t13;
t13=t20+t5;
t5=t25*t127;
t16=t5+t13;
t5=t43*t132;
t13=t5+t16;
t5=t1*t13;
t16=t39+t2;
t2=t218+t16;
t16=t25*t102;
t20=t16+t2;
t2=t43*t51;
t16=t2+t20;
t2=t4*t16;
t20=t2+t5;
t2=t47+t56;
t5=t222+t2;
t2=t25*t51;
t39=t2+t5;
t2=t43*t44;
t5=t2+t39;
int_v_list230[1]=t5;
t2=t242*t5;
t39=t2+t20;
int_v_list330[11]=t39;
t2=t24*t127;
t20=t157+t2;
t2=t220+t20;
t20=t25*t14;
t14=t20+t2;
t2=t43*t90;
t20=t2+t14;
t2=t4*t20;
t4=t24*t132;
t14=t30+t4;
t4=t232+t14;
t14=t25*t90;
t30=t14+t4;
t4=t43*t135;
t14=t4+t30;
int_v_list230[0]=t14;
t4=t242*t14;
t30=t4+t2;
int_v_list330[10]=t30;
t2=t29*t115;
t4=t8*t37;
t37=t4+t2;
t2=t25*t11;
t4=t2+t37;
t2=t43*t33;
t11=t2+t4;
int_v_list330[9]=t11;
t2=t29*t112;
t4=t8*t35;
t33=t4+t2;
t2=t25*t32;
t4=t2+t33;
t2=t43*t71;
t32=t2+t4;
int_v_list330[8]=t32;
t2=t29*t36;
t4=t69+t2;
t2=t8*t40;
t33=t2+t4;
t2=t25*t21;
t4=t2+t33;
t2=t43*t27;
t21=t2+t4;
int_v_list330[7]=t21;
t2=t29*t106;
t4=t8*t109;
t27=t4+t2;
t2=t25*t58;
t4=t2+t27;
t2=t43*t52;
t27=t2+t4;
int_v_list330[6]=t27;
t2=t29*t98;
t4=t1*t17;
t17=t4+t2;
t2=t8*t12;
t4=t2+t17;
t2=t25*t77;
t12=t2+t4;
t2=t43*t22;
t4=t2+t12;
int_v_list330[5]=t4;
t2=t9*t7;
t7=t29*t63;
t9=t7+t2;
t2=t8*t38;
t7=t2+t9;
t2=t25*t57;
t9=t2+t7;
t2=t43*t82;
t7=t2+t9;
int_v_list330[4]=t7;
t2=t29*t121;
t9=t8*t126;
t12=t9+t2;
t2=t25*t93;
t9=t2+t12;
t2=t43*t97;
t12=t2+t9;
int_v_list330[3]=t12;
t2=t29*t124;
t9=t1*t87;
t1=t9+t2;
t2=t8*t130;
t9=t2+t1;
t1=t25*t59;
t2=t1+t9;
t1=t43*t55;
t9=t1+t2;
int_v_list330[2]=t9;
t1=t29*t51;
t2=t3+t1;
t1=t8*t44;
t3=t1+t2;
t1=t25*t16;
t2=t1+t3;
t1=t43*t5;
t3=t1+t2;
int_v_list330[1]=t3;
t1=t24*t13;
t2=t29*t90;
t5=t2+t1;
t1=t8*t135;
t2=t1+t5;
t1=t25*t20;
t5=t1+t2;
t1=t43*t14;
t2=t1+t5;
int_v_list330[0]=t2;
return 1;}
�������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i2333AB.cc����������������������������������������������������0000644�0013352�0000144�00000075235�07713556646�020351� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i2333eAB(){
/* the cost is 1609 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
double t125;
double t126;
double t127;
double t128;
double t129;
double t130;
double t131;
double t132;
double t133;
double t134;
double t135;
double t136;
double t137;
double t138;
double t139;
double t140;
double t141;
double t142;
double t143;
double t144;
double t145;
double t146;
double t147;
double t148;
double t149;
double t150;
double t151;
double t152;
double t153;
double t154;
double t155;
double t156;
double t157;
double t158;
double t159;
double t160;
double t161;
double t162;
double t163;
double t164;
double t165;
double t166;
double t167;
double t168;
double t169;
double t170;
double t171;
double t172;
double t173;
double t174;
double t175;
double t176;
double t177;
double t178;
double t179;
double t180;
double t181;
double t182;
double t183;
double t184;
double t185;
double t186;
double t187;
double t188;
double t189;
double t190;
double t191;
double t192;
double t193;
double t194;
double t195;
double t196;
double t197;
double t198;
double t199;
double t200;
double t201;
double t202;
double t203;
double t204;
double t205;
double t206;
double t207;
double t208;
double t209;
double t210;
double t211;
double t212;
double t213;
double t214;
double t215;
double t216;
double t217;
double t218;
double t219;
double t220;
double t221;
double t222;
double t223;
double t224;
t1=0.5*int_v_ooze;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=int_v_W0-int_v_p340;
double*restrictxx int_v_list004=int_v_list00[4];
t4=t3*int_v_list004[0];
t5=int_v_p340-int_v_r30;
t6=t5*int_v_list003[0];
t7=t6+t4;
t4=int_v_W0-int_v_p120;
t6=t4*t7;
t8=t6+t2;
t6=2*int_v_ooze;
t9=t6*0.5;
t10=t9*t8;
t11=int_v_zeta12*int_v_ooze;
t12=int_v_oo2zeta34*t11;
t11=(-1)*t12;
t12=t11*int_v_list003[0];
double*restrictxx int_v_list002=int_v_list00[2];
t13=int_v_oo2zeta34*int_v_list002[0];
t14=t13+t12;
t12=t3*t7;
t13=t12+t14;
t12=t3*int_v_list003[0];
t15=t5*int_v_list002[0];
t16=t15+t12;
t12=t5*t16;
t15=t12+t13;
t12=int_v_zeta34*int_v_ooze;
t13=int_v_oo2zeta12*t12;
t12=(-1)*t13;
t13=t12*t15;
t17=t13+t10;
t10=t11*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t18=int_v_oo2zeta34*int_v_list001[0];
t19=t18+t10;
t10=t3*t16;
t18=t10+t19;
t10=t3*int_v_list002[0];
t20=t5*int_v_list001[0];
t21=t20+t10;
t10=t5*t21;
t20=t10+t18;
t10=int_v_oo2zeta12*t20;
t18=t10+t17;
t17=t9*t7;
t22=t11*int_v_list004[0];
t23=int_v_oo2zeta34*int_v_list003[0];
t24=t23+t22;
double*restrictxx int_v_list005=int_v_list00[5];
t22=t3*int_v_list005[0];
t23=t5*int_v_list004[0];
t25=t23+t22;
t22=t3*t25;
t23=t22+t24;
t22=t5*t7;
t26=t22+t23;
t22=t4*t26;
t23=t22+t17;
t17=t4*t23;
t22=t17+t18;
t17=int_v_ooze*3;
t18=0.5*t17;
t17=t18*t22;
t27=t18*t15;
t28=int_v_zeta12*t6;
t29=int_v_oo2zeta34*t28;
t28=t29*(-1);
t29=t28*t7;
t30=int_v_oo2zeta34*2;
t31=t30*t16;
t32=t31+t29;
t29=t3*t26;
t31=t29+t32;
t29=t5*t15;
t32=t29+t31;
t29=t4*t32;
t31=t29+t27;
t27=int_v_zeta34*t6;
t6=int_v_oo2zeta12*t27;
t27=(-1)*t6;
t6=t27*t31;
t29=t6+t17;
t6=t18*t20;
t17=t28*t16;
t33=t30*t21;
t34=t33+t17;
t17=t3*t15;
t33=t17+t34;
t17=t5*t20;
t34=t17+t33;
t17=t4*t34;
t33=t17+t6;
t6=int_v_oo2zeta12*2;
t17=t6*t33;
t35=t17+t29;
t17=t18*t23;
t29=t12*t32;
t36=t29+t17;
t17=int_v_oo2zeta12*t34;
t37=t17+t36;
t36=t18*t26;
t38=t28*t25;
t39=t30*t7;
t40=t39+t38;
t38=t11*int_v_list005[0];
t39=int_v_oo2zeta34*int_v_list004[0];
t41=t39+t38;
double*restrictxx int_v_list006=int_v_list00[6];
t38=t3*int_v_list006[0];
t39=t5*int_v_list005[0];
t42=t39+t38;
t38=t3*t42;
t39=t38+t41;
t38=t5*t25;
t43=t38+t39;
t38=t3*t43;
t39=t38+t40;
t38=t5*t26;
t40=t38+t39;
t38=t4*t40;
t39=t38+t36;
t36=t4*t39;
t38=t36+t37;
t36=t4*t38;
t37=t36+t35;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list33=int_v_list3[3];
double*restrictxx int_v_list330=int_v_list33[0];
int_v_list330[99]=t37;
t35=int_v_W2-int_v_p342;
t36=t35*int_v_list004[0];
t44=int_v_p342-int_v_r32;
t45=t44*int_v_list003[0];
t46=t45+t36;
t36=t4*t46;
t45=t1*t36;
t47=t35*t7;
t48=t44*t16;
t49=t48+t47;
t47=t12*t49;
t48=t47+t45;
t50=t35*t16;
t51=t44*t21;
t52=t51+t50;
t50=int_v_oo2zeta12*t52;
t51=t50+t48;
t48=t1*t46;
t53=t35*t25;
t54=t44*t7;
t55=t54+t53;
t53=t4*t55;
t54=t53+t48;
t53=t4*t54;
t56=t53+t51;
t51=t9*t56;
t53=t9*t49;
t57=t35*t26;
t58=t44*t15;
t59=t58+t57;
t57=t4*t59;
t58=t57+t53;
t57=t27*t58;
t60=t57+t51;
t57=t9*t52;
t61=t35*t15;
t62=t44*t20;
t63=t62+t61;
t61=t4*t63;
t62=t61+t57;
t61=t6*t62;
t64=t61+t60;
t60=t9*t54;
t61=t12*t59;
t65=t61+t60;
t66=int_v_oo2zeta12*t63;
t67=t66+t65;
t65=t9*t55;
t68=t35*t43;
t69=t44*t26;
t70=t69+t68;
t68=t4*t70;
t69=t68+t65;
t68=t4*t69;
t71=t68+t67;
t67=t4*t71;
t68=t67+t64;
int_v_list330[98]=t68;
t64=int_v_W1-int_v_p341;
t67=t64*int_v_list004[0];
t72=int_v_p341-int_v_r31;
t73=t72*int_v_list003[0];
t74=t73+t67;
t67=t4*t74;
t73=t1*t67;
t75=t64*t7;
t76=t72*t16;
t77=t76+t75;
t75=t12*t77;
t76=t75+t73;
t78=t64*t16;
t79=t72*t21;
t80=t79+t78;
t78=int_v_oo2zeta12*t80;
t79=t78+t76;
t76=t1*t74;
t81=t64*t25;
t82=t72*t7;
t83=t82+t81;
t81=t4*t83;
t82=t81+t76;
t81=t4*t82;
t84=t81+t79;
t79=t9*t84;
t81=t9*t77;
t85=t64*t26;
t86=t72*t15;
t87=t86+t85;
t85=t4*t87;
t86=t85+t81;
t85=t27*t86;
t88=t85+t79;
t85=t9*t80;
t89=t64*t15;
t90=t72*t20;
t91=t90+t89;
t89=t4*t91;
t90=t89+t85;
t89=t6*t90;
t92=t89+t88;
t88=t9*t82;
t89=t12*t87;
t93=t89+t88;
t94=int_v_oo2zeta12*t91;
t95=t94+t93;
t93=t9*t83;
t96=t64*t43;
t43=t72*t26;
t97=t43+t96;
t43=t4*t97;
t96=t43+t93;
t43=t4*t96;
t98=t43+t95;
t43=t4*t98;
t95=t43+t92;
int_v_list330[97]=t95;
t43=t35*t46;
t92=t14+t43;
t43=t35*int_v_list003[0];
t99=t44*int_v_list002[0];
t100=t99+t43;
t43=t44*t100;
t99=t43+t92;
t43=t12*t99;
t92=t35*t100;
t101=t19+t92;
t92=t35*int_v_list002[0];
t102=t44*int_v_list001[0];
t103=t102+t92;
t92=t44*t103;
t102=t92+t101;
t92=int_v_oo2zeta12*t102;
t101=t92+t43;
t104=t35*int_v_list005[0];
t105=t44*int_v_list004[0];
t106=t105+t104;
t104=t35*t106;
t105=t24+t104;
t104=t44*t46;
t107=t104+t105;
t104=t4*t107;
t105=t4*t104;
t108=t105+t101;
t105=t1*t108;
t109=t1*t99;
t110=t11*t7;
t111=int_v_oo2zeta34*t16;
t112=t111+t110;
t110=t35*t55;
t111=t110+t112;
t110=t44*t49;
t113=t110+t111;
t110=t4*t113;
t111=t110+t109;
t110=t27*t111;
t114=t110+t105;
t110=t1*t102;
t115=t11*t16;
t116=int_v_oo2zeta34*t21;
t117=t116+t115;
t115=t35*t49;
t116=t115+t117;
t115=t44*t52;
t118=t115+t116;
t115=t4*t118;
t116=t115+t110;
t115=t6*t116;
t119=t115+t114;
t114=t1*t104;
t115=t12*t113;
t120=t115+t114;
t121=int_v_oo2zeta12*t118;
t122=t121+t120;
t120=t1*t107;
t123=t11*t25;
t124=int_v_oo2zeta34*t7;
t125=t124+t123;
t123=t35*t42;
t124=t44*t25;
t126=t124+t123;
t123=t35*t126;
t124=t123+t125;
t123=t44*t55;
t126=t123+t124;
t123=t4*t126;
t124=t123+t120;
t123=t4*t124;
t127=t123+t122;
t122=t4*t127;
t123=t122+t119;
int_v_list330[96]=t123;
t119=t35*t74;
t122=t64*int_v_list003[0];
t128=t72*int_v_list002[0];
t129=t128+t122;
t122=t44*t129;
t128=t122+t119;
t119=t12*t128;
t122=t35*t129;
t130=t64*int_v_list002[0];
t131=t72*int_v_list001[0];
t132=t131+t130;
t130=t44*t132;
t131=t130+t122;
t122=int_v_oo2zeta12*t131;
t130=t122+t119;
t133=t64*int_v_list005[0];
t134=t72*int_v_list004[0];
t135=t134+t133;
t133=t35*t135;
t134=t44*t74;
t136=t134+t133;
t133=t4*t136;
t134=t4*t133;
t137=t134+t130;
t130=t1*t137;
t134=t1*t128;
t138=t35*t83;
t139=t44*t77;
t140=t139+t138;
t138=t4*t140;
t139=t138+t134;
t134=t27*t139;
t138=t134+t130;
t130=t1*t131;
t134=t35*t77;
t141=t44*t80;
t142=t141+t134;
t134=t4*t142;
t141=t134+t130;
t130=t6*t141;
t134=t130+t138;
t130=t1*t133;
t138=t12*t140;
t143=t138+t130;
t130=int_v_oo2zeta12*t142;
t144=t130+t143;
t143=t1*t136;
t145=t64*t42;
t42=t72*t25;
t25=t42+t145;
t42=t35*t25;
t145=t44*t83;
t146=t145+t42;
t42=t4*t146;
t145=t42+t143;
t42=t4*t145;
t143=t42+t144;
t42=t4*t143;
t144=t42+t134;
int_v_list330[95]=t144;
t42=t64*t74;
t134=t14+t42;
t14=t72*t129;
t42=t14+t134;
t14=t12*t42;
t134=t64*t129;
t147=t19+t134;
t19=t72*t132;
t134=t19+t147;
t19=int_v_oo2zeta12*t134;
t147=t19+t14;
t148=t64*t135;
t149=t24+t148;
t24=t72*t74;
t148=t24+t149;
t24=t4*t148;
t149=t4*t24;
t150=t149+t147;
t149=t1*t150;
t151=t1*t42;
t152=t64*t83;
t153=t112+t152;
t112=t72*t77;
t152=t112+t153;
t112=t4*t152;
t153=t112+t151;
t112=t27*t153;
t154=t112+t149;
t112=t1*t134;
t155=t64*t77;
t156=t117+t155;
t117=t72*t80;
t155=t117+t156;
t117=t4*t155;
t156=t117+t112;
t117=t6*t156;
t157=t117+t154;
t117=t1*t24;
t154=t12*t152;
t158=t154+t117;
t159=int_v_oo2zeta12*t155;
t160=t159+t158;
t158=t1*t148;
t161=t64*t25;
t25=t125+t161;
t125=t72*t83;
t161=t125+t25;
t25=t4*t161;
t125=t25+t158;
t25=t4*t125;
t162=t25+t160;
t25=t4*t162;
t160=t25+t157;
int_v_list330[94]=t160;
t25=t28*t46;
t157=t30*t100;
t163=t157+t25;
t25=t35*t107;
t157=t25+t163;
t25=t44*t99;
t163=t25+t157;
t25=t4*t163;
t157=t27*t25;
t164=t28*t100;
t165=t30*t103;
t166=t165+t164;
t164=t35*t99;
t165=t164+t166;
t164=t44*t102;
t166=t164+t165;
t164=t4*t166;
t165=t6*t164;
t167=t165+t157;
t157=t12*t163;
t165=int_v_oo2zeta12*t166;
t168=t165+t157;
t169=t28*t106;
t170=t30*t46;
t171=t170+t169;
t169=t35*int_v_list006[0];
t170=t44*int_v_list005[0];
t172=t170+t169;
t169=t35*t172;
t170=t41+t169;
t169=t44*t106;
t106=t169+t170;
t169=t35*t106;
t106=t169+t171;
t169=t44*t107;
t170=t169+t106;
t106=t4*t170;
t169=t4*t106;
t171=t169+t168;
t169=t4*t171;
t172=t169+t167;
int_v_list330[93]=t172;
t167=t11*t74;
t169=int_v_oo2zeta34*t129;
t173=t169+t167;
t167=t35*t136;
t169=t167+t173;
t167=t44*t128;
t173=t167+t169;
t167=t4*t173;
t169=t27*t167;
t174=t11*t129;
t175=int_v_oo2zeta34*t132;
t176=t175+t174;
t174=t35*t128;
t175=t174+t176;
t174=t44*t131;
t176=t174+t175;
t174=t4*t176;
t175=t6*t174;
t177=t175+t169;
t169=t12*t173;
t175=int_v_oo2zeta12*t176;
t178=t175+t169;
t179=t11*t135;
t180=int_v_oo2zeta34*t74;
t181=t180+t179;
t179=t64*int_v_list006[0];
t180=t72*int_v_list005[0];
t182=t180+t179;
t179=t35*t182;
t180=t44*t135;
t183=t180+t179;
t179=t35*t183;
t180=t179+t181;
t179=t44*t136;
t181=t179+t180;
t179=t4*t181;
t180=t4*t179;
t183=t180+t178;
t178=t4*t183;
t180=t178+t177;
int_v_list330[92]=t180;
t177=t35*t148;
t178=t44*t42;
t184=t178+t177;
t177=t4*t184;
t178=t27*t177;
t185=t35*t42;
t186=t44*t134;
t187=t186+t185;
t185=t4*t187;
t186=t6*t185;
t188=t186+t178;
t178=t12*t184;
t186=int_v_oo2zeta12*t187;
t189=t186+t178;
t190=t64*t182;
t182=t41+t190;
t41=t72*t135;
t190=t41+t182;
t41=t35*t190;
t182=t44*t148;
t191=t182+t41;
t41=t4*t191;
t182=t4*t41;
t192=t182+t189;
t182=t4*t192;
t189=t182+t188;
int_v_list330[91]=t189;
t182=t28*t74;
t188=t30*t129;
t193=t188+t182;
t182=t64*t148;
t188=t182+t193;
t182=t72*t42;
t193=t182+t188;
t182=t4*t193;
t188=t27*t182;
t194=t28*t129;
t195=t30*t132;
t196=t195+t194;
t194=t64*t42;
t195=t194+t196;
t194=t72*t134;
t196=t194+t195;
t194=t4*t196;
t195=t6*t194;
t197=t195+t188;
t188=t12*t193;
t195=int_v_oo2zeta12*t196;
t198=t195+t188;
t199=t28*t135;
t135=t30*t74;
t200=t135+t199;
t135=t64*t190;
t190=t135+t200;
t135=t72*t148;
t199=t135+t190;
t135=t4*t199;
t190=t4*t135;
t200=t190+t198;
t190=t4*t200;
t201=t190+t197;
int_v_list330[90]=t201;
t190=int_v_W2-int_v_p122;
t197=t190*t38;
int_v_list330[89]=t197;
t202=t1*t22;
t22=t190*t71;
t203=t22+t202;
int_v_list330[88]=t203;
t22=t190*t98;
int_v_list330[87]=t22;
t204=t190*t127;
t205=t51+t204;
int_v_list330[86]=t205;
t51=t1*t84;
t84=t190*t143;
t204=t84+t51;
int_v_list330[85]=t204;
t51=t190*t162;
int_v_list330[84]=t51;
t84=t18*t108;
t108=t190*t171;
t206=t108+t84;
int_v_list330[83]=t206;
t84=t9*t137;
t108=t190*t183;
t137=t108+t84;
int_v_list330[82]=t137;
t108=t190*t192;
t207=t149+t108;
int_v_list330[81]=t207;
t108=t190*t200;
int_v_list330[80]=t108;
t149=int_v_W1-int_v_p121;
t208=t38*t149;
int_v_list330[79]=t208;
t38=t149*t71;
int_v_list330[78]=t38;
t71=t149*t98;
t98=t202+t71;
int_v_list330[77]=t98;
t71=t149*t127;
int_v_list330[76]=t71;
t127=t149*t143;
t143=t1*t56;
t56=t143+t127;
int_v_list330[75]=t56;
t127=t149*t162;
t143=t79+t127;
int_v_list330[74]=t143;
t79=t149*t171;
int_v_list330[73]=t79;
t127=t149*t183;
t162=t105+t127;
int_v_list330[72]=t162;
t105=t149*t192;
t127=t84+t105;
int_v_list330[71]=t127;
t84=t18*t150;
t105=t149*t200;
t150=t105+t84;
int_v_list330[70]=t150;
t84=t12*t31;
t105=int_v_oo2zeta12*t33;
t33=t105+t84;
t84=t190*t39;
t105=t190*t84;
t84=t105+t33;
int_v_list330[69]=t84;
t105=t190*t23;
t171=t1*t105;
t105=t12*t58;
t183=t105+t171;
t171=int_v_oo2zeta12*t62;
t62=t171+t183;
t183=t1*t23;
t192=t190*t69;
t200=t192+t183;
t192=t190*t200;
t200=t192+t62;
int_v_list330[68]=t200;
t62=t12*t86;
t192=int_v_oo2zeta12*t90;
t90=t192+t62;
t202=t190*t96;
t209=t190*t202;
t202=t209+t90;
int_v_list330[67]=t202;
t90=t1*t8;
t8=t190*t54;
t209=t8+t90;
t8=t9*t209;
t209=t12*t111;
t210=t209+t8;
t8=int_v_oo2zeta12*t116;
t116=t8+t210;
t210=t190*t124;
t211=t60+t210;
t60=t190*t211;
t210=t60+t116;
int_v_list330[66]=t210;
t60=t190*t82;
t116=t1*t60;
t60=t12*t139;
t211=t60+t116;
t116=int_v_oo2zeta12*t141;
t141=t116+t211;
t211=t1*t82;
t212=t190*t145;
t213=t212+t211;
t211=t190*t213;
t212=t211+t141;
int_v_list330[65]=t212;
t141=t12*t153;
t211=int_v_oo2zeta12*t156;
t156=t211+t141;
t213=t190*t125;
t214=t190*t213;
t213=t214+t156;
int_v_list330[64]=t213;
t156=t9*t36;
t36=t190*t104;
t214=t36+t156;
t36=t18*t214;
t156=t12*t25;
t214=t156+t36;
t36=int_v_oo2zeta12*t164;
t164=t36+t214;
t214=t18*t104;
t215=t190*t106;
t216=t215+t214;
t214=t190*t216;
t215=t214+t164;
int_v_list330[63]=t215;
t164=t190*t133;
t214=t73+t164;
t73=t9*t214;
t164=t12*t167;
t214=t164+t73;
t73=int_v_oo2zeta12*t174;
t174=t73+t214;
t214=t9*t133;
t216=t190*t179;
t217=t216+t214;
t216=t190*t217;
t217=t216+t174;
int_v_list330[62]=t217;
t174=t190*t24;
t216=t1*t174;
t174=t12*t177;
t218=t174+t216;
t216=int_v_oo2zeta12*t185;
t185=t216+t218;
t218=t190*t41;
t219=t117+t218;
t117=t190*t219;
t218=t117+t185;
int_v_list330[61]=t218;
t117=t12*t182;
t185=int_v_oo2zeta12*t194;
t194=t185+t117;
t219=t190*t135;
t220=t190*t219;
t219=t220+t194;
int_v_list330[60]=t219;
t194=t149*t39;
t39=t190*t194;
int_v_list330[59]=t39;
t220=t149*t23;
t23=t1*t220;
t220=t149*t69;
t69=t190*t220;
t221=t69+t23;
int_v_list330[58]=t221;
t69=t149*t96;
t96=t183+t69;
t69=t190*t96;
int_v_list330[57]=t69;
t183=t149*t54;
t222=t9*t183;
t223=t149*t124;
t124=t190*t223;
t224=t124+t222;
int_v_list330[56]=t224;
t124=t149*t82;
t82=t90+t124;
t90=t1*t82;
t124=t149*t145;
t145=t1*t54;
t54=t145+t124;
t124=t190*t54;
t145=t124+t90;
int_v_list330[55]=t145;
t90=t149*t125;
t124=t88+t90;
t88=t190*t124;
int_v_list330[54]=t88;
t90=t149*t104;
t104=t18*t90;
t125=t149*t106;
t106=t190*t125;
t222=t106+t104;
int_v_list330[53]=t222;
t104=t149*t133;
t106=t45+t104;
t45=t9*t106;
t104=t149*t179;
t106=t114+t104;
t104=t190*t106;
t114=t104+t45;
int_v_list330[52]=t114;
t104=t9*t67;
t67=t149*t24;
t133=t67+t104;
t67=t1*t133;
t104=t149*t41;
t41=t214+t104;
t104=t190*t41;
t179=t104+t67;
int_v_list330[51]=t179;
t67=t18*t24;
t24=t149*t135;
t104=t24+t67;
t24=t190*t104;
int_v_list330[50]=t24;
t67=t149*t194;
t135=t33+t67;
int_v_list330[49]=t135;
t33=t171+t105;
t67=t149*t220;
t105=t67+t33;
int_v_list330[48]=t105;
t33=t62+t23;
t23=t192+t33;
t33=t149*t96;
t62=t33+t23;
int_v_list330[47]=t62;
t23=t8+t209;
t8=t149*t223;
t33=t8+t23;
int_v_list330[46]=t33;
t8=t1*t183;
t23=t60+t8;
t8=t116+t23;
t23=t149*t54;
t54=t23+t8;
int_v_list330[45]=t54;
t8=t9*t82;
t23=t141+t8;
t8=t211+t23;
t23=t149*t124;
t60=t23+t8;
int_v_list330[44]=t60;
t8=t36+t156;
t23=t149*t125;
t36=t23+t8;
int_v_list330[43]=t36;
t8=t1*t90;
t23=t164+t8;
t8=t73+t23;
t23=t149*t106;
t67=t23+t8;
int_v_list330[42]=t67;
t8=t174+t45;
t23=t216+t8;
t8=t149*t41;
t41=t8+t23;
int_v_list330[41]=t41;
t8=t18*t133;
t23=t117+t8;
t8=t185+t23;
t23=t149*t104;
t45=t23+t8;
int_v_list330[40]=t45;
t8=t190*t32;
t23=t27*t8;
t73=t190*t34;
t82=t6*t73;
t73=t82+t23;
t23=t17+t29;
t17=t190*t40;
t29=t190*t17;
t17=t29+t23;
t29=t190*t17;
t17=t29+t73;
int_v_list330[39]=t17;
t29=t190*t59;
t73=t1*t15;
t82=t73+t29;
t29=t27*t82;
t90=t10+t13;
t10=t190*t26;
t13=t190*t10;
t96=t13+t90;
t13=t1*t96;
t96=t13+t29;
t13=t190*t63;
t29=t1*t20;
t104=t29+t13;
t13=t6*t104;
t104=t13+t96;
t13=t1*t10;
t10=t61+t13;
t13=t66+t10;
t10=t190*t70;
t96=t1*t26;
t106=t96+t10;
t10=t190*t106;
t106=t10+t13;
t10=t190*t106;
t13=t10+t104;
int_v_list330[38]=t13;
t10=t190*t87;
t104=t27*t10;
t106=t190*t91;
t116=t6*t106;
t106=t116+t104;
t104=t94+t89;
t116=t190*t97;
t117=t190*t116;
t116=t117+t104;
t104=t190*t116;
t116=t104+t106;
int_v_list330[37]=t116;
t104=t190*t7;
t106=t1*t104;
t104=t47+t106;
t106=t50+t104;
t104=t190*t55;
t117=t1*t7;
t124=t117+t104;
t104=t190*t124;
t125=t104+t106;
t104=t9*t125;
t106=t190*t113;
t125=t53+t106;
t53=t27*t125;
t106=t53+t104;
t53=t190*t118;
t104=t57+t53;
t53=t6*t104;
t57=t53+t106;
t53=t9*t124;
t104=t115+t53;
t53=t121+t104;
t104=t190*t126;
t106=t65+t104;
t65=t190*t106;
t104=t65+t53;
t53=t190*t104;
t65=t53+t57;
int_v_list330[36]=t65;
t53=t78+t75;
t57=t190*t83;
t104=t190*t57;
t106=t104+t53;
t53=t1*t106;
t104=t1*t77;
t106=t190*t140;
t124=t106+t104;
t104=t27*t124;
t106=t104+t53;
t53=t1*t80;
t104=t190*t142;
t133=t104+t53;
t53=t6*t133;
t104=t53+t106;
t53=t1*t57;
t57=t138+t53;
t53=t130+t57;
t57=t1*t83;
t106=t190*t146;
t133=t106+t57;
t57=t190*t133;
t106=t57+t53;
t53=t190*t106;
t57=t53+t104;
int_v_list330[35]=t57;
t53=t190*t152;
t104=t27*t53;
t106=t190*t155;
t133=t6*t106;
t106=t133+t104;
t104=t159+t154;
t133=t190*t161;
t141=t190*t133;
t133=t141+t104;
t104=t190*t133;
t133=t104+t106;
int_v_list330[34]=t133;
t104=t190*t46;
t106=t2+t104;
t104=t9*t106;
t106=t43+t104;
t43=t92+t106;
t92=t9*t46;
t104=t190*t107;
t106=t104+t92;
t92=t190*t106;
t104=t92+t43;
t43=t18*t104;
t92=t18*t99;
t104=t190*t163;
t141=t104+t92;
t92=t27*t141;
t104=t92+t43;
t43=t18*t102;
t92=t190*t166;
t156=t92+t43;
t43=t6*t156;
t92=t43+t104;
t43=t18*t106;
t104=t157+t43;
t43=t165+t104;
t104=t18*t107;
t106=t190*t170;
t156=t106+t104;
t104=t190*t156;
t106=t104+t43;
t43=t190*t106;
t104=t43+t92;
int_v_list330[33]=t104;
t43=t190*t74;
t92=t1*t43;
t43=t119+t92;
t92=t122+t43;
t43=t190*t136;
t106=t76+t43;
t43=t190*t106;
t76=t43+t92;
t43=t9*t76;
t76=t9*t128;
t92=t190*t173;
t156=t92+t76;
t92=t27*t156;
t157=t92+t43;
t43=t9*t131;
t92=t190*t176;
t164=t92+t43;
t92=t6*t164;
t164=t92+t157;
t92=t9*t106;
t106=t169+t92;
t92=t175+t106;
t106=t9*t136;
t157=t190*t181;
t165=t157+t106;
t157=t190*t165;
t165=t157+t92;
t92=t190*t165;
t157=t92+t164;
int_v_list330[32]=t157;
t92=t190*t148;
t164=t190*t92;
t165=t147+t164;
t147=t1*t165;
t164=t190*t184;
t165=t151+t164;
t151=t27*t165;
t164=t151+t147;
t147=t190*t187;
t151=t112+t147;
t112=t6*t151;
t147=t112+t164;
t112=t1*t92;
t92=t178+t112;
t112=t186+t92;
t92=t190*t191;
t151=t158+t92;
t92=t190*t151;
t151=t92+t112;
t92=t190*t151;
t112=t92+t147;
int_v_list330[31]=t112;
t92=t190*t193;
t147=t27*t92;
t151=t190*t196;
t158=t6*t151;
t151=t158+t147;
t147=t190*t199;
t158=t190*t147;
t147=t198+t158;
t158=t190*t147;
t147=t158+t151;
int_v_list330[30]=t147;
t151=t149*t32;
t32=t12*t151;
t158=t149*t34;
t164=int_v_oo2zeta12*t158;
t171=t164+t32;
t32=t149*t40;
t40=t190*t32;
t164=t190*t40;
t40=t164+t171;
int_v_list330[29]=t40;
t164=t149*t59;
t59=t12*t164;
t171=t149*t26;
t26=t190*t171;
t174=t1*t26;
t26=t174+t59;
t59=t149*t63;
t174=int_v_oo2zeta12*t59;
t183=t174+t26;
t26=t149*t70;
t70=t190*t26;
t174=t1*t171;
t185=t174+t70;
t70=t190*t185;
t185=t70+t183;
int_v_list330[28]=t185;
t70=t149*t87;
t87=t73+t70;
t70=t12*t87;
t73=t149*t91;
t183=t29+t73;
t29=int_v_oo2zeta12*t183;
t73=t29+t70;
t29=t149*t97;
t70=t96+t29;
t29=t190*t70;
t96=t190*t29;
t29=t96+t73;
int_v_list330[27]=t29;
t73=t149*t55;
t96=t190*t73;
t97=t149*t7;
t7=t1*t97;
t97=t7+t96;
t96=t9*t97;
t97=t149*t113;
t113=t12*t97;
t192=t113+t96;
t96=t149*t118;
t113=int_v_oo2zeta12*t96;
t194=t113+t192;
t113=t9*t73;
t192=t149*t126;
t126=t190*t192;
t198=t126+t113;
t113=t190*t198;
t126=t113+t194;
int_v_list330[26]=t126;
t113=t149*t83;
t83=t117+t113;
t113=t190*t83;
t117=t1*t113;
t113=t149*t140;
t140=t1*t49;
t194=t140+t113;
t113=t12*t194;
t140=t113+t117;
t113=t149*t142;
t117=t1*t52;
t198=t117+t113;
t113=int_v_oo2zeta12*t198;
t117=t113+t140;
t113=t1*t83;
t140=t149*t146;
t146=t1*t55;
t55=t146+t140;
t140=t190*t55;
t146=t140+t113;
t113=t190*t146;
t140=t113+t117;
int_v_list330[25]=t140;
t113=t149*t152;
t117=t81+t113;
t81=t12*t117;
t113=t149*t155;
t146=t85+t113;
t85=int_v_oo2zeta12*t146;
t113=t85+t81;
t81=t149*t161;
t85=t93+t81;
t81=t190*t85;
t93=t190*t81;
t81=t93+t113;
int_v_list330[24]=t81;
t93=t149*t46;
t46=t9*t93;
t113=t149*t107;
t107=t190*t113;
t152=t107+t46;
t46=t18*t152;
t107=t149*t163;
t152=t12*t107;
t161=t152+t46;
t46=t149*t166;
t152=int_v_oo2zeta12*t46;
t163=t152+t161;
t152=t18*t113;
t161=t149*t170;
t170=t190*t161;
t209=t170+t152;
t152=t190*t209;
t170=t152+t163;
int_v_list330[23]=t170;
t152=t149*t74;
t163=t2+t152;
t2=t1*t163;
t152=t149*t136;
t136=t48+t152;
t48=t190*t136;
t152=t48+t2;
t2=t9*t152;
t48=t149*t173;
t152=t109+t48;
t48=t12*t152;
t109=t48+t2;
t2=t149*t176;
t48=t110+t2;
t2=int_v_oo2zeta12*t48;
t110=t2+t109;
t2=t9*t136;
t109=t149*t181;
t173=t120+t109;
t109=t190*t173;
t120=t109+t2;
t109=t190*t120;
t120=t109+t110;
int_v_list330[22]=t120;
t109=t9*t74;
t74=t149*t148;
t110=t74+t109;
t74=t190*t110;
t109=t1*t74;
t74=t149*t184;
t181=t76+t74;
t74=t12*t181;
t76=t74+t109;
t74=t149*t187;
t109=t43+t74;
t43=int_v_oo2zeta12*t109;
t74=t43+t76;
t43=t1*t110;
t76=t149*t191;
t184=t106+t76;
t76=t190*t184;
t106=t76+t43;
t43=t190*t106;
t76=t43+t74;
int_v_list330[21]=t76;
t43=t18*t42;
t74=t149*t193;
t106=t74+t43;
t43=t12*t106;
t74=t18*t134;
t191=t149*t196;
t193=t191+t74;
t74=int_v_oo2zeta12*t193;
t191=t74+t43;
t43=t18*t148;
t74=t149*t199;
t148=t74+t43;
t43=t190*t148;
t74=t190*t43;
t43=t74+t191;
int_v_list330[20]=t43;
t74=t149*t32;
t32=t23+t74;
t23=t190*t32;
int_v_list330[19]=t23;
t74=t66+t61;
t61=t149*t26;
t26=t61+t74;
t61=t190*t26;
t66=t149*t171;
t74=t90+t66;
t66=t1*t74;
t74=t66+t61;
int_v_list330[18]=t74;
t61=t89+t174;
t89=t94+t61;
t61=t149*t70;
t70=t61+t89;
t61=t190*t70;
int_v_list330[17]=t61;
t89=t50+t47;
t47=t149*t73;
t50=t47+t89;
t47=t9*t50;
t89=t121+t115;
t90=t149*t192;
t94=t90+t89;
t89=t190*t94;
t90=t89+t47;
int_v_list330[16]=t90;
t47=t75+t7;
t7=t78+t47;
t47=t149*t83;
t75=t47+t7;
t7=t1*t75;
t47=t1*t73;
t73=t138+t47;
t47=t130+t73;
t73=t149*t55;
t55=t73+t47;
t47=t190*t55;
t73=t47+t7;
int_v_list330[15]=t73;
t7=t9*t83;
t47=t154+t7;
t7=t159+t47;
t47=t149*t85;
t78=t47+t7;
t7=t190*t78;
int_v_list330[14]=t7;
t47=t149*t113;
t83=t101+t47;
t47=t18*t83;
t85=t149*t161;
t89=t168+t85;
t85=t190*t89;
t101=t85+t47;
int_v_list330[13]=t101;
t47=t1*t93;
t85=t119+t47;
t47=t122+t85;
t85=t149*t136;
t93=t85+t47;
t47=t9*t93;
t85=t1*t113;
t93=t169+t85;
t85=t175+t93;
t93=t149*t173;
t113=t93+t85;
t85=t190*t113;
t93=t85+t47;
int_v_list330[12]=t93;
t85=t9*t163;
t115=t14+t85;
t14=t19+t115;
t19=t149*t110;
t85=t19+t14;
t14=t1*t85;
t19=t178+t2;
t2=t186+t19;
t19=t149*t184;
t115=t19+t2;
t2=t190*t115;
t19=t2+t14;
int_v_list330[11]=t19;
t2=t18*t110;
t14=t188+t2;
t2=t195+t14;
t14=t149*t148;
t110=t14+t2;
t2=t190*t110;
int_v_list330[10]=t2;
t14=t27*t151;
t119=t6*t158;
t121=t119+t14;
t14=t149*t32;
t32=t14+t121;
int_v_list330[9]=t32;
t14=t27*t164;
t119=t6*t59;
t59=t119+t14;
t14=t149*t26;
t26=t14+t59;
int_v_list330[8]=t26;
t14=t27*t87;
t59=t66+t14;
t14=t6*t183;
t66=t14+t59;
t14=t149*t70;
t59=t14+t66;
int_v_list330[7]=t59;
t14=t27*t97;
t66=t6*t96;
t70=t66+t14;
t14=t149*t94;
t66=t14+t70;
int_v_list330[6]=t66;
t14=t27*t194;
t70=t1*t50;
t50=t70+t14;
t14=t6*t198;
t70=t14+t50;
t14=t149*t55;
t50=t14+t70;
int_v_list330[5]=t50;
t14=t9*t75;
t55=t27*t117;
t70=t55+t14;
t14=t6*t146;
t55=t14+t70;
t14=t149*t78;
t70=t14+t55;
int_v_list330[4]=t70;
t14=t27*t107;
t55=t6*t46;
t46=t55+t14;
t14=t149*t89;
t55=t14+t46;
int_v_list330[3]=t55;
t14=t27*t152;
t46=t1*t83;
t75=t46+t14;
t14=t6*t48;
t46=t14+t75;
t14=t149*t113;
t48=t14+t46;
int_v_list330[2]=t48;
t14=t27*t181;
t46=t47+t14;
t14=t6*t109;
t47=t14+t46;
t14=t149*t115;
t46=t14+t47;
int_v_list330[1]=t46;
t14=t18*t85;
t47=t27*t106;
t27=t47+t14;
t14=t6*t193;
t6=t14+t27;
t14=t149*t110;
t27=t14+t6;
int_v_list330[0]=t27;
t6=t9*t16;
t14=t4*t15;
t47=t14+t6;
t6=t18*t47;
t14=t12*t34;
t34=t14+t6;
t6=t28*t21;
t75=t3*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t78=t5*int_v_list000[0];
t83=t78+t75;
t75=t30*t83;
t78=t75+t6;
t6=t3*t20;
t75=t6+t78;
t6=t11*int_v_list001[0];
t78=int_v_oo2zeta34*int_v_list000[0];
t85=t78+t6;
t6=t3*t21;
t3=t6+t85;
t6=t5*t83;
t78=t6+t3;
t3=t5*t78;
t5=t3+t75;
t3=int_v_oo2zeta12*t5;
t5=t3+t34;
t6=t4*t31;
t34=t6+t5;
double***restrictxx int_v_list2=int_v_list(2);
double**restrictxx int_v_list23=int_v_list2[3];
double*restrictxx int_v_list230=int_v_list23[0];
int_v_list230[59]=t34;
t5=t1*t100;
t6=t4*t49;
t75=t6+t5;
t6=t9*t75;
t89=t12*t63;
t63=t89+t6;
t94=t35*t20;
t96=t44*t78;
t109=t96+t94;
t94=int_v_oo2zeta12*t109;
t96=t94+t63;
t63=t4*t58;
t109=t63+t96;
int_v_list230[58]=t109;
t63=t1*t129;
t96=t4*t77;
t110=t96+t63;
t96=t9*t110;
t113=t12*t91;
t91=t113+t96;
t115=t64*t20;
t20=t72*t78;
t78=t20+t115;
t20=int_v_oo2zeta12*t78;
t78=t20+t91;
t91=t4*t86;
t115=t91+t78;
int_v_list230[57]=t115;
t78=t4*t99;
t91=t1*t78;
t119=t12*t118;
t118=t119+t91;
t121=t11*t21;
t122=int_v_oo2zeta34*t83;
t130=t122+t121;
t121=t35*t52;
t52=t121+t130;
t121=t35*t21;
t122=t44*t83;
t136=t122+t121;
t121=t44*t136;
t122=t121+t52;
t52=int_v_oo2zeta12*t122;
t121=t52+t118;
t118=t4*t111;
t122=t118+t121;
int_v_list230[56]=t122;
t118=t4*t128;
t121=t1*t118;
t136=t12*t142;
t138=t136+t121;
t121=t35*t80;
t142=t64*t21;
t21=t72*t83;
t83=t21+t142;
t21=t44*t83;
t142=t21+t121;
t21=int_v_oo2zeta12*t142;
t121=t21+t138;
t138=t4*t139;
t142=t138+t121;
int_v_list230[55]=t142;
t121=t4*t42;
t138=t1*t121;
t146=t12*t155;
t148=t146+t138;
t154=t64*t80;
t80=t130+t154;
t130=t72*t83;
t83=t130+t80;
t80=int_v_oo2zeta12*t83;
t83=t80+t148;
t130=t4*t153;
t148=t130+t83;
int_v_list230[54]=t148;
t83=t12*t166;
t130=t28*t103;
t154=t35*int_v_list001[0];
t155=t44*int_v_list000[0];
t158=t155+t154;
t154=t30*t158;
t155=t154+t130;
t130=t35*t102;
t102=t130+t155;
t130=t35*t103;
t103=t85+t130;
t130=t44*t158;
t154=t130+t103;
t103=t44*t154;
t130=t103+t102;
t102=int_v_oo2zeta12*t130;
t103=t102+t83;
t130=t4*t25;
t154=t130+t103;
int_v_list230[53]=t154;
t130=t12*t176;
t155=t11*t132;
t11=t64*int_v_list001[0];
t158=t72*int_v_list000[0];
t159=t158+t11;
t11=int_v_oo2zeta34*t159;
t158=t11+t155;
t11=t35*t131;
t131=t11+t158;
t11=t35*t132;
t155=t44*t159;
t158=t155+t11;
t11=t44*t158;
t155=t11+t131;
t11=int_v_oo2zeta12*t155;
t131=t11+t130;
t155=t4*t167;
t158=t155+t131;
int_v_list230[52]=t158;
t131=t12*t187;
t155=t35*t134;
t35=t64*t132;
t161=t85+t35;
t35=t72*t159;
t85=t35+t161;
t35=t44*t85;
t44=t35+t155;
t35=int_v_oo2zeta12*t44;
t44=t35+t131;
t155=t4*t177;
t161=t155+t44;
int_v_list230[51]=t161;
t44=t12*t196;
t12=t28*t132;
t28=t30*t159;
t30=t28+t12;
t12=t64*t134;
t28=t12+t30;
t12=t72*t85;
t30=t12+t28;
t12=int_v_oo2zeta12*t30;
t28=t12+t44;
t30=t4*t182;
t4=t30+t28;
int_v_list230[50]=t4;
t30=t190*t31;
int_v_list230[49]=t30;
t64=t1*t47;
t47=t190*t58;
t72=t47+t64;
int_v_list230[48]=t72;
t47=t190*t86;
int_v_list230[47]=t47;
t85=t190*t111;
t132=t6+t85;
int_v_list230[46]=t132;
t6=t1*t110;
t85=t190*t139;
t110=t85+t6;
int_v_list230[45]=t110;
t6=t190*t153;
int_v_list230[44]=t6;
t85=t18*t78;
t78=t190*t25;
t134=t78+t85;
int_v_list230[43]=t134;
t78=t9*t118;
t85=t190*t167;
t118=t85+t78;
int_v_list230[42]=t118;
t85=t190*t177;
t155=t138+t85;
int_v_list230[41]=t155;
t85=t190*t182;
int_v_list230[40]=t85;
t138=t149*t31;
int_v_list230[39]=t138;
t31=t149*t58;
int_v_list230[38]=t31;
t58=t149*t86;
t86=t64+t58;
int_v_list230[37]=t86;
t58=t149*t111;
int_v_list230[36]=t58;
t64=t149*t139;
t111=t1*t75;
t75=t111+t64;
int_v_list230[35]=t75;
t64=t149*t153;
t111=t96+t64;
int_v_list230[34]=t111;
t64=t149*t25;
int_v_list230[33]=t64;
t25=t149*t167;
t96=t91+t25;
int_v_list230[32]=t96;
t25=t149*t177;
t91=t78+t25;
int_v_list230[31]=t91;
t25=t18*t121;
t78=t149*t182;
t121=t78+t25;
int_v_list230[30]=t121;
t25=t3+t14;
t3=t190*t8;
t8=t3+t25;
int_v_list230[29]=t8;
t3=t190*t15;
t14=t1*t3;
t3=t89+t14;
t14=t94+t3;
t3=t190*t82;
t78=t3+t14;
int_v_list230[28]=t78;
t3=t20+t113;
t14=t190*t10;
t10=t14+t3;
int_v_list230[27]=t10;
t3=t190*t49;
t14=t1*t16;
t16=t14+t3;
t3=t9*t16;
t16=t119+t3;
t3=t52+t16;
t16=t190*t125;
t82=t16+t3;
int_v_list230[26]=t82;
t3=t190*t77;
t16=t1*t3;
t3=t136+t16;
t16=t21+t3;
t3=t190*t124;
t124=t3+t16;
int_v_list230[25]=t124;
t3=t80+t146;
t16=t190*t53;
t53=t16+t3;
int_v_list230[24]=t53;
t3=t9*t100;
t16=t190*t99;
t100=t16+t3;
t3=t18*t100;
t16=t83+t3;
t3=t102+t16;
t16=t190*t141;
t83=t16+t3;
int_v_list230[23]=t83;
t3=t190*t128;
t16=t63+t3;
t3=t9*t16;
t16=t130+t3;
t3=t11+t16;
t16=t190*t156;
t63=t16+t3;
int_v_list230[22]=t63;
t3=t190*t42;
t16=t1*t3;
t3=t131+t16;
t16=t35+t3;
t3=t190*t165;
t100=t3+t16;
int_v_list230[21]=t100;
t3=t190*t92;
t16=t28+t3;
int_v_list230[20]=t16;
t3=t190*t151;
int_v_list230[19]=t3;
t28=t190*t164;
t92=t149*t15;
t15=t1*t92;
t92=t15+t28;
int_v_list230[18]=t92;
t28=t190*t87;
int_v_list230[17]=t28;
t102=t149*t49;
t49=t9*t102;
t125=t190*t97;
t139=t125+t49;
int_v_list230[16]=t139;
t49=t149*t77;
t77=t14+t49;
t14=t1*t77;
t49=t190*t194;
t125=t49+t14;
int_v_list230[15]=t125;
t14=t190*t117;
int_v_list230[14]=t14;
t49=t149*t99;
t99=t18*t49;
t141=t190*t107;
t153=t141+t99;
int_v_list230[13]=t153;
t99=t149*t128;
t128=t5+t99;
t5=t9*t128;
t99=t190*t152;
t128=t99+t5;
int_v_list230[12]=t128;
t99=t9*t129;
t129=t149*t42;
t42=t129+t99;
t99=t1*t42;
t129=t190*t181;
t141=t129+t99;
int_v_list230[11]=t141;
t99=t190*t106;
int_v_list230[10]=t99;
t129=t149*t151;
t151=t25+t129;
int_v_list230[9]=t151;
t25=t94+t89;
t89=t149*t164;
t94=t89+t25;
int_v_list230[8]=t94;
t25=t113+t15;
t15=t20+t25;
t20=t149*t87;
t25=t20+t15;
int_v_list230[7]=t25;
t15=t52+t119;
t20=t149*t97;
t52=t20+t15;
int_v_list230[6]=t52;
t15=t1*t102;
t20=t136+t15;
t15=t21+t20;
t20=t149*t194;
t21=t20+t15;
int_v_list230[5]=t21;
t15=t9*t77;
t9=t146+t15;
t15=t80+t9;
t9=t149*t117;
t20=t9+t15;
int_v_list230[4]=t20;
t9=t149*t107;
t15=t103+t9;
int_v_list230[3]=t15;
t9=t1*t49;
t1=t130+t9;
t9=t11+t1;
t1=t149*t152;
t11=t1+t9;
int_v_list230[2]=t11;
t1=t131+t5;
t5=t35+t1;
t1=t149*t181;
t9=t1+t5;
int_v_list230[1]=t9;
t1=t18*t42;
t5=t44+t1;
t1=t12+t5;
t5=t149*t106;
t12=t5+t1;
int_v_list230[0]=t12;
return 1;}
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i3300.cc������������������������������������������������������0000644�0013352�0000144�00000006025�07713556646�020130� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i3300(){
/* the cost is 140 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
t3=int_v_p120-int_v_r10;
double*restrictxx int_v_list001=int_v_list00[1];
t4=t3*int_v_list001[0];
t5=t4+t2;
t2=int_v_ooze*2;
t4=int_v_zeta34*t2;
t2=int_v_oo2zeta12*t4;
t4=(-1)*t2;
t2=t4*t5;
t6=t1*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t7=t3*int_v_list000[0];
t8=t7+t6;
t6=int_v_oo2zeta12*2;
t7=t6*t8;
t9=t7+t2;
t2=int_v_zeta34*int_v_ooze;
t7=int_v_oo2zeta12*t2;
t2=(-1)*t7;
t7=t2*int_v_list002[0];
t10=int_v_oo2zeta12*int_v_list001[0];
t11=t10+t7;
double*restrictxx int_v_list003=int_v_list00[3];
t7=t1*int_v_list003[0];
t10=t3*int_v_list002[0];
t12=t10+t7;
t7=t1*t12;
t10=t7+t11;
t7=t3*t5;
t13=t7+t10;
t7=t1*t13;
t10=t7+t9;
t7=t2*int_v_list001[0];
t9=int_v_oo2zeta12*int_v_list000[0];
t14=t9+t7;
t7=t1*t5;
t1=t7+t14;
t7=t3*t8;
t9=t7+t1;
t1=t3*t9;
t3=t1+t10;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list30=int_v_list3[0];
double*restrictxx int_v_list300=int_v_list30[0];
int_v_list300[9]=t3;
t1=int_v_W2-int_v_p122;
t7=t1*t13;
t10=int_v_p122-int_v_r12;
t15=t10*t9;
t16=t15+t7;
int_v_list300[8]=t16;
t7=int_v_W1-int_v_p121;
t15=t13*t7;
t13=int_v_p121-int_v_r11;
t17=t9*t13;
t9=t17+t15;
int_v_list300[7]=t9;
t15=t2*t5;
t17=int_v_oo2zeta12*t8;
t18=t17+t15;
t15=t1*t12;
t17=t10*t5;
t19=t17+t15;
t15=t1*t19;
t17=t15+t18;
t15=t1*t5;
t19=t10*t8;
t20=t19+t15;
t15=t10*t20;
t19=t15+t17;
int_v_list300[6]=t19;
t15=t7*t12;
t12=t13*t5;
t17=t12+t15;
t12=t1*t17;
t15=t7*t5;
t5=t13*t8;
t8=t5+t15;
t5=t10*t8;
t15=t5+t12;
int_v_list300[5]=t15;
t5=t7*t17;
t12=t18+t5;
t5=t13*t8;
t8=t5+t12;
int_v_list300[4]=t8;
t5=t1*int_v_list002[0];
t12=t10*int_v_list001[0];
t17=t12+t5;
t5=t4*t17;
t12=t1*int_v_list001[0];
t18=t10*int_v_list000[0];
t20=t18+t12;
t12=t6*t20;
t18=t12+t5;
t5=t1*int_v_list003[0];
t12=t10*int_v_list002[0];
t21=t12+t5;
t5=t1*t21;
t12=t11+t5;
t5=t10*t17;
t21=t5+t12;
t5=t1*t21;
t12=t5+t18;
t5=t1*t17;
t17=t14+t5;
t5=t10*t20;
t18=t5+t17;
t5=t10*t18;
t17=t5+t12;
int_v_list300[3]=t17;
t5=t7*int_v_list002[0];
t12=t13*int_v_list001[0];
t18=t12+t5;
t5=t2*t18;
t2=t7*int_v_list001[0];
t12=t13*int_v_list000[0];
t20=t12+t2;
t2=int_v_oo2zeta12*t20;
t12=t2+t5;
t2=t7*int_v_list003[0];
t5=t13*int_v_list002[0];
t21=t5+t2;
t2=t1*t21;
t5=t10*t18;
t22=t5+t2;
t2=t1*t22;
t5=t2+t12;
t2=t1*t18;
t12=t10*t20;
t22=t12+t2;
t2=t10*t22;
t12=t2+t5;
int_v_list300[2]=t12;
t2=t7*t21;
t5=t11+t2;
t2=t13*t18;
t11=t2+t5;
t2=t1*t11;
t1=t7*t18;
t5=t14+t1;
t1=t13*t20;
t14=t1+t5;
t1=t10*t14;
t5=t1+t2;
int_v_list300[1]=t5;
t1=t4*t18;
t2=t6*t20;
t4=t2+t1;
t1=t7*t11;
t2=t1+t4;
t1=t13*t14;
t4=t1+t2;
int_v_list300[0]=t4;
return 1;}
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i3300AB.cc����������������������������������������������������0000644�0013352�0000144�00000003571�07713556646�020336� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i3300eAB(){
/* the cost is 63 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
t3=int_v_ooze*2;
t4=int_v_zeta34*t3;
t3=int_v_oo2zeta12*t4;
t4=(-1)*t3;
t3=t4*t2;
double*restrictxx int_v_list001=int_v_list00[1];
t5=t1*int_v_list001[0];
t6=int_v_oo2zeta12*2;
t7=t6*t5;
t8=t7+t3;
t3=int_v_zeta34*int_v_ooze;
t7=int_v_oo2zeta12*t3;
t3=(-1)*t7;
t7=t3*int_v_list002[0];
t9=int_v_oo2zeta12*int_v_list001[0];
t10=t9+t7;
double*restrictxx int_v_list003=int_v_list00[3];
t7=t1*int_v_list003[0];
t9=t1*t7;
t11=t9+t10;
t9=t1*t11;
t1=t9+t8;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list30=int_v_list3[0];
double*restrictxx int_v_list300=int_v_list30[0];
int_v_list300[9]=t1;
t8=int_v_W2-int_v_p122;
t9=t8*t11;
int_v_list300[8]=t9;
t12=int_v_W1-int_v_p121;
t13=t11*t12;
int_v_list300[7]=t13;
t11=t3*t2;
t2=int_v_oo2zeta12*t5;
t5=t2+t11;
t2=t8*t7;
t11=t8*t2;
t2=t11+t5;
int_v_list300[6]=t2;
t11=t12*t7;
t7=t8*t11;
int_v_list300[5]=t7;
t14=t12*t11;
t11=t5+t14;
int_v_list300[4]=t11;
t5=t8*int_v_list002[0];
t14=t4*t5;
t5=t8*int_v_list001[0];
t15=t6*t5;
t5=t15+t14;
t14=t8*int_v_list003[0];
t15=t8*t14;
t14=t10+t15;
t15=t8*t14;
t14=t15+t5;
int_v_list300[3]=t14;
t5=t12*int_v_list002[0];
t15=t3*t5;
t3=t12*int_v_list001[0];
t16=int_v_oo2zeta12*t3;
t17=t16+t15;
t15=t12*int_v_list003[0];
t16=t8*t15;
t18=t8*t16;
t16=t18+t17;
int_v_list300[2]=t16;
t17=t12*t15;
t15=t10+t17;
t10=t8*t15;
int_v_list300[1]=t10;
t8=t4*t5;
t4=t6*t3;
t3=t4+t8;
t4=t12*t15;
t5=t4+t3;
int_v_list300[0]=t5;
return 1;}
���������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i3301.cc������������������������������������������������������0000644�0013352�0000144�00000024067�07713556646�020137� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i3301(){
/* the cost is 548 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
t1=int_v_zeta34*int_v_ooze;
t2=int_v_oo2zeta12*t1;
t1=(-1)*t2;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t3=int_v_oo2zeta12*int_v_list001[0];
t4=t3+t2;
t2=int_v_W0-int_v_p120;
double*restrictxx int_v_list003=int_v_list00[3];
t3=t2*int_v_list003[0];
t5=int_v_p120-int_v_r10;
t6=t5*int_v_list002[0];
t7=t6+t3;
t3=t2*t7;
t6=t3+t4;
t3=t2*int_v_list002[0];
t8=t5*int_v_list001[0];
t9=t8+t3;
t3=t5*t9;
t8=t3+t6;
t3=0.5*int_v_ooze;
t6=t3*t8;
t10=t3*int_v_list002[0];
t11=int_v_W0-int_v_p340;
t12=t11*int_v_list003[0];
t13=int_v_p340-int_v_r30;
t14=t13*int_v_list002[0];
t15=t14+t12;
t12=t2*t15;
t14=t12+t10;
t12=t11*int_v_list002[0];
t16=t13*int_v_list001[0];
t17=t16+t12;
t12=t5*t17;
t16=t12+t14;
t12=2*int_v_ooze;
t14=int_v_zeta34*t12;
t18=int_v_oo2zeta12*t14;
t14=(-1)*t18;
t18=t14*t16;
t19=t18+t6;
t18=t3*int_v_list001[0];
t20=t2*t17;
t21=t20+t18;
t20=t11*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t22=t13*int_v_list000[0];
t23=t22+t20;
t20=t5*t23;
t22=t20+t21;
t20=int_v_oo2zeta12*2;
t21=t20*t22;
t24=t21+t19;
t19=t3*t7;
t21=t1*t15;
t25=t21+t19;
t26=int_v_oo2zeta12*t17;
t27=t26+t25;
t25=t3*int_v_list003[0];
double*restrictxx int_v_list004=int_v_list00[4];
t28=t11*int_v_list004[0];
t29=t13*int_v_list003[0];
t30=t29+t28;
t28=t2*t30;
t29=t28+t25;
t28=t5*t15;
t31=t28+t29;
t28=t2*t31;
t29=t28+t27;
t27=t5*t16;
t28=t27+t29;
t27=t2*t28;
t29=t27+t24;
t24=t12*0.5;
t12=t24*t9;
t27=t11*t8;
t32=t27+t12;
t12=t1*int_v_list001[0];
t27=int_v_oo2zeta12*int_v_list000[0];
t33=t27+t12;
t12=t2*t9;
t27=t12+t33;
t12=t2*int_v_list001[0];
t34=t5*int_v_list000[0];
t35=t34+t12;
t12=t5*t35;
t34=t12+t27;
t12=t13*t34;
t27=t12+t32;
t12=t5*t27;
t32=t12+t29;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list31=int_v_list3[1];
double*restrictxx int_v_list310=int_v_list31[0];
int_v_list310[29]=t32;
t12=int_v_W2-int_v_p342;
t29=t12*int_v_list003[0];
t36=int_v_p342-int_v_r32;
t37=t36*int_v_list002[0];
t38=t37+t29;
t29=t2*t38;
t37=t12*int_v_list002[0];
t39=t36*int_v_list001[0];
t40=t39+t37;
t37=t5*t40;
t39=t37+t29;
t29=t14*t39;
t37=t2*t40;
t41=t12*int_v_list001[0];
t42=t36*int_v_list000[0];
t43=t42+t41;
t41=t5*t43;
t42=t41+t37;
t37=t20*t42;
t41=t37+t29;
t29=t1*t38;
t37=int_v_oo2zeta12*t40;
t44=t37+t29;
t29=t12*int_v_list004[0];
t37=t36*int_v_list003[0];
t45=t37+t29;
t29=t2*t45;
t37=t5*t38;
t46=t37+t29;
t29=t2*t46;
t37=t29+t44;
t29=t5*t39;
t47=t29+t37;
t29=t2*t47;
t37=t29+t41;
t29=t12*t8;
t41=t36*t34;
t48=t41+t29;
t29=t5*t48;
t41=t29+t37;
int_v_list310[28]=t41;
t29=int_v_W1-int_v_p341;
t37=t29*int_v_list003[0];
t49=int_v_p341-int_v_r31;
t50=t49*int_v_list002[0];
t51=t50+t37;
t37=t2*t51;
t50=t29*int_v_list002[0];
t52=t49*int_v_list001[0];
t53=t52+t50;
t50=t5*t53;
t52=t50+t37;
t37=t14*t52;
t50=t2*t53;
t54=t29*int_v_list001[0];
t55=t49*int_v_list000[0];
t56=t55+t54;
t54=t5*t56;
t55=t54+t50;
t50=t20*t55;
t54=t50+t37;
t37=t1*t51;
t50=int_v_oo2zeta12*t53;
t57=t50+t37;
t58=t29*int_v_list004[0];
t59=t49*int_v_list003[0];
t60=t59+t58;
t58=t2*t60;
t59=t5*t51;
t61=t59+t58;
t58=t2*t61;
t59=t58+t57;
t57=t5*t52;
t58=t57+t59;
t57=t2*t58;
t59=t57+t54;
t54=t29*t8;
t57=t49*t34;
t62=t57+t54;
t54=t5*t62;
t57=t54+t59;
int_v_list310[27]=t57;
t54=int_v_W2-int_v_p122;
t59=t54*t28;
t63=int_v_p122-int_v_r12;
t64=t63*t27;
t65=t64+t59;
int_v_list310[26]=t65;
t59=t54*t47;
t64=t6+t59;
t59=t63*t48;
t66=t59+t64;
int_v_list310[25]=t66;
t59=t54*t58;
t64=t63*t62;
t67=t64+t59;
int_v_list310[24]=t67;
t59=int_v_W1-int_v_p121;
t64=t28*t59;
t28=int_v_p121-int_v_r11;
t68=t27*t28;
t27=t68+t64;
int_v_list310[23]=t27;
t64=t59*t47;
t47=t28*t48;
t48=t47+t64;
int_v_list310[22]=t48;
t47=t59*t58;
t58=t6+t47;
t6=t28*t62;
t47=t6+t58;
int_v_list310[21]=t47;
t6=t1*t16;
t58=int_v_oo2zeta12*t22;
t62=t58+t6;
t6=t54*t31;
t58=t63*t16;
t64=t58+t6;
t6=t54*t64;
t58=t6+t62;
t6=t54*t16;
t64=t63*t22;
t68=t64+t6;
t6=t63*t68;
t64=t6+t58;
int_v_list310[20]=t64;
t6=t54*t7;
t58=t63*t9;
t68=t58+t6;
t6=t3*t68;
t58=t1*t39;
t69=t58+t6;
t6=int_v_oo2zeta12*t42;
t70=t6+t69;
t69=t54*t46;
t71=t19+t69;
t69=t63*t39;
t72=t69+t71;
t69=t54*t72;
t71=t69+t70;
t69=t54*t39;
t70=t3*t9;
t72=t70+t69;
t69=t63*t42;
t73=t69+t72;
t69=t63*t73;
t72=t69+t71;
int_v_list310[19]=t72;
t69=t1*t52;
t71=int_v_oo2zeta12*t55;
t73=t71+t69;
t74=t54*t61;
t75=t63*t52;
t76=t75+t74;
t74=t54*t76;
t75=t74+t73;
t73=t54*t52;
t74=t63*t55;
t76=t74+t73;
t73=t63*t76;
t74=t73+t75;
int_v_list310[18]=t74;
t73=t59*t31;
t31=t28*t16;
t75=t31+t73;
t31=t54*t75;
t73=t59*t16;
t16=t28*t22;
t22=t16+t73;
t16=t63*t22;
t73=t16+t31;
int_v_list310[17]=t73;
t16=t59*t7;
t7=t28*t9;
t31=t7+t16;
t7=t3*t31;
t16=t59*t46;
t46=t28*t39;
t76=t46+t16;
t16=t54*t76;
t46=t16+t7;
t16=t59*t39;
t39=t28*t42;
t42=t39+t16;
t16=t63*t42;
t39=t16+t46;
int_v_list310[16]=t39;
t16=t59*t61;
t46=t19+t16;
t16=t28*t52;
t19=t16+t46;
t16=t54*t19;
t46=t59*t52;
t52=t70+t46;
t46=t28*t55;
t55=t46+t52;
t46=t63*t55;
t52=t46+t16;
int_v_list310[15]=t52;
t16=t59*t75;
t46=t62+t16;
t16=t28*t22;
t22=t16+t46;
int_v_list310[14]=t22;
t16=t6+t58;
t6=t59*t76;
t46=t6+t16;
t6=t28*t42;
t16=t6+t46;
int_v_list310[13]=t16;
t6=t69+t7;
t7=t71+t6;
t6=t59*t19;
t19=t6+t7;
t6=t28*t55;
t7=t6+t19;
int_v_list310[12]=t7;
t6=t54*int_v_list003[0];
t19=t63*int_v_list002[0];
t42=t19+t6;
t6=t14*t42;
t19=t54*int_v_list002[0];
t46=t63*int_v_list001[0];
t55=t46+t19;
t19=t20*t55;
t46=t19+t6;
t6=t54*int_v_list004[0];
t19=t63*int_v_list003[0];
t58=t19+t6;
t6=t54*t58;
t19=t1*int_v_list003[0];
t58=int_v_oo2zeta12*int_v_list002[0];
t61=t58+t19;
t19=t61+t6;
t6=t63*t42;
t58=t6+t19;
t6=t54*t58;
t19=t6+t46;
t6=t54*t42;
t42=t4+t6;
t6=t63*t55;
t46=t6+t42;
t6=t63*t46;
t42=t6+t19;
t6=t11*t42;
t19=t14*t55;
t58=t54*int_v_list001[0];
t61=t63*int_v_list000[0];
t62=t61+t58;
t58=t20*t62;
t61=t58+t19;
t19=t54*t46;
t58=t19+t61;
t19=t54*t55;
t55=t33+t19;
t19=t63*t62;
t61=t19+t55;
t19=t63*t61;
t55=t19+t58;
double**restrictxx int_v_list30=int_v_list3[0];
double*restrictxx int_v_list300=int_v_list30[0];
int_v_list300[3]=t55;
t19=t13*t55;
t58=t19+t6;
int_v_list310[11]=t58;
t6=3*int_v_ooze;
t19=t6*0.5;
t6=t19*t46;
t19=t12*t42;
t46=t19+t6;
t6=t36*t55;
t19=t6+t46;
int_v_list310[10]=t19;
t6=t29*t42;
t42=t49*t55;
t46=t42+t6;
int_v_list310[9]=t46;
t6=t59*t15;
t42=t28*t17;
t55=t42+t6;
t6=t1*t55;
t42=t59*t17;
t17=t28*t23;
t23=t17+t42;
t17=int_v_oo2zeta12*t23;
t42=t17+t6;
t6=t59*t30;
t17=t28*t15;
t15=t17+t6;
t6=t54*t15;
t17=t63*t55;
t30=t17+t6;
t6=t54*t30;
t17=t6+t42;
t6=t54*t55;
t30=t63*t23;
t42=t30+t6;
t6=t63*t42;
t30=t6+t17;
int_v_list310[8]=t30;
t6=t59*t38;
t17=t28*t40;
t42=t17+t6;
t6=t1*t42;
t17=t59*int_v_list003[0];
t61=t28*int_v_list002[0];
t62=t61+t17;
t17=t54*t62;
t61=t59*int_v_list002[0];
t69=t28*int_v_list001[0];
t70=t69+t61;
t61=t63*t70;
t69=t61+t17;
t17=t3*t69;
t61=t17+t6;
t6=t59*t40;
t17=t28*t43;
t40=t17+t6;
t6=int_v_oo2zeta12*t40;
t17=t6+t61;
t6=t59*t45;
t43=t28*t38;
t38=t43+t6;
t6=t54*t38;
t43=t3*t62;
t45=t43+t6;
t6=t63*t42;
t61=t6+t45;
t6=t54*t61;
t45=t6+t17;
t6=t54*t42;
t17=t3*t70;
t61=t17+t6;
t6=t63*t40;
t17=t6+t61;
t6=t63*t17;
t17=t6+t45;
int_v_list310[7]=t17;
t6=t59*t51;
t45=t10+t6;
t6=t28*t53;
t10=t6+t45;
t6=t1*t10;
t45=t59*t53;
t53=t18+t45;
t18=t28*t56;
t45=t18+t53;
t18=int_v_oo2zeta12*t45;
t53=t18+t6;
t6=t59*t60;
t18=t25+t6;
t6=t28*t51;
t25=t6+t18;
t6=t54*t25;
t18=t63*t10;
t51=t18+t6;
t6=t54*t51;
t18=t6+t53;
t6=t54*t10;
t51=t63*t45;
t53=t51+t6;
t6=t63*t53;
t51=t6+t18;
int_v_list310[6]=t51;
t6=t59*t15;
t15=t26+t21;
t18=t15+t6;
t6=t28*t55;
t15=t6+t18;
t6=t54*t15;
t18=t59*t62;
t21=t4+t18;
t4=t28*t70;
t18=t4+t21;
t4=t11*t18;
t11=t59*t70;
t21=t33+t11;
t11=t59*int_v_list001[0];
t26=t28*int_v_list000[0];
t33=t26+t11;
t11=t28*t33;
t26=t11+t21;
t11=t13*t26;
t13=t11+t4;
t4=t63*t13;
t11=t4+t6;
int_v_list310[5]=t11;
t4=t59*t38;
t6=t44+t4;
t4=t28*t42;
t21=t4+t6;
t4=t54*t21;
t6=t3*t18;
t3=t6+t4;
t4=t12*t18;
t12=t36*t26;
t36=t12+t4;
t4=t63*t36;
t12=t4+t3;
int_v_list310[4]=t12;
t3=t37+t43;
t4=t50+t3;
t3=t59*t25;
t25=t3+t4;
t3=t28*t10;
t4=t3+t25;
t3=t54*t4;
t25=t24*t70;
t24=t29*t18;
t29=t24+t25;
t24=t49*t26;
t25=t24+t29;
t24=t63*t25;
t29=t24+t3;
int_v_list310[3]=t29;
t3=t14*t55;
t24=t20*t23;
t23=t24+t3;
t3=t59*t15;
t15=t3+t23;
t3=t28*t13;
t13=t3+t15;
int_v_list310[2]=t13;
t3=t14*t42;
t15=t20*t40;
t23=t15+t3;
t3=t59*t21;
t15=t3+t23;
t3=t28*t36;
t21=t3+t15;
int_v_list310[1]=t21;
t3=t14*t10;
t10=t6+t3;
t3=t20*t45;
t6=t3+t10;
t3=t59*t4;
t4=t3+t6;
t3=t28*t25;
t6=t3+t4;
int_v_list310[0]=t6;
t3=t14*t9;
t4=t20*t35;
t10=t4+t3;
t3=t2*t8;
t2=t3+t10;
t3=t5*t34;
t4=t3+t2;
int_v_list300[9]=t4;
t2=t54*t8;
t3=t63*t34;
t5=t3+t2;
int_v_list300[8]=t5;
t2=t59*t8;
t3=t28*t34;
t8=t3+t2;
int_v_list300[7]=t8;
t2=t1*t9;
t3=int_v_oo2zeta12*t35;
t10=t3+t2;
t2=t54*t68;
t3=t2+t10;
t2=t54*t9;
t15=t63*t35;
t23=t15+t2;
t2=t63*t23;
t15=t2+t3;
int_v_list300[6]=t15;
t2=t54*t31;
t3=t59*t9;
t9=t28*t35;
t23=t9+t3;
t3=t63*t23;
t9=t3+t2;
int_v_list300[5]=t9;
t2=t59*t31;
t3=t10+t2;
t2=t28*t23;
t10=t2+t3;
int_v_list300[4]=t10;
t2=t1*t70;
t1=int_v_oo2zeta12*t33;
t3=t1+t2;
t1=t54*t69;
t2=t1+t3;
t1=t54*t70;
t3=t63*t33;
t23=t3+t1;
t1=t63*t23;
t3=t1+t2;
int_v_list300[2]=t3;
t1=t54*t18;
t2=t63*t26;
t23=t2+t1;
int_v_list300[1]=t23;
t1=t14*t70;
t2=t20*t33;
t14=t2+t1;
t1=t59*t18;
t2=t1+t14;
t1=t28*t26;
t14=t1+t2;
int_v_list300[0]=t14;
return 1;}
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i3301AB.cc����������������������������������������������������0000644�0013352�0000144�00000014657�07713556646�020346� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i3301eAB(){
/* the cost is 295 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
t1=int_v_zeta34*int_v_ooze;
t2=int_v_oo2zeta12*t1;
t1=(-1)*t2;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t3=int_v_oo2zeta12*int_v_list001[0];
t4=t3+t2;
t2=int_v_W0-int_v_p120;
double*restrictxx int_v_list003=int_v_list00[3];
t3=t2*int_v_list003[0];
t5=t2*t3;
t6=t5+t4;
t5=0.5*int_v_ooze;
t7=t5*t6;
t8=t5*int_v_list002[0];
t9=int_v_W0-int_v_p340;
t10=t9*int_v_list003[0];
t11=int_v_p340-int_v_r30;
t12=t11*int_v_list002[0];
t13=t12+t10;
t10=t2*t13;
t12=t10+t8;
t10=2*int_v_ooze;
t14=int_v_zeta34*t10;
t10=int_v_oo2zeta12*t14;
t14=(-1)*t10;
t10=t14*t12;
t15=t10+t7;
t10=t5*int_v_list001[0];
t16=t9*int_v_list002[0];
t17=t11*int_v_list001[0];
t18=t17+t16;
t16=t2*t18;
t17=t16+t10;
t16=int_v_oo2zeta12*2;
t19=t16*t17;
t20=t19+t15;
t15=t5*t3;
t19=t1*t13;
t21=t19+t15;
t22=int_v_oo2zeta12*t18;
t23=t22+t21;
t21=t5*int_v_list003[0];
double*restrictxx int_v_list004=int_v_list00[4];
t24=t9*int_v_list004[0];
t9=t11*int_v_list003[0];
t11=t9+t24;
t9=t2*t11;
t24=t9+t21;
t9=t2*t24;
t25=t9+t23;
t9=t2*t25;
t23=t9+t20;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list31=int_v_list3[1];
double*restrictxx int_v_list310=int_v_list31[0];
int_v_list310[29]=t23;
t9=int_v_W2-int_v_p342;
t20=t9*int_v_list003[0];
t26=int_v_p342-int_v_r32;
t27=t26*int_v_list002[0];
t28=t27+t20;
t20=t2*t28;
t27=t14*t20;
t29=t9*int_v_list002[0];
t30=t26*int_v_list001[0];
t31=t30+t29;
t29=t2*t31;
t30=t16*t29;
t32=t30+t27;
t27=t1*t28;
t30=int_v_oo2zeta12*t31;
t33=t30+t27;
t34=t9*int_v_list004[0];
t9=t26*int_v_list003[0];
t26=t9+t34;
t9=t2*t26;
t34=t2*t9;
t35=t34+t33;
t34=t2*t35;
t36=t34+t32;
int_v_list310[28]=t36;
t32=int_v_W1-int_v_p341;
t34=t32*int_v_list003[0];
t37=int_v_p341-int_v_r31;
t38=t37*int_v_list002[0];
t39=t38+t34;
t34=t2*t39;
t38=t14*t34;
t40=t32*int_v_list002[0];
t41=t37*int_v_list001[0];
t42=t41+t40;
t40=t2*t42;
t41=t16*t40;
t43=t41+t38;
t38=t1*t39;
t41=int_v_oo2zeta12*t42;
t44=t41+t38;
t45=t32*int_v_list004[0];
t32=t37*int_v_list003[0];
t37=t32+t45;
t32=t2*t37;
t45=t2*t32;
t46=t45+t44;
t45=t2*t46;
t47=t45+t43;
int_v_list310[27]=t47;
t43=int_v_W2-int_v_p122;
t45=t43*t25;
int_v_list310[26]=t45;
t48=t43*t35;
t49=t7+t48;
int_v_list310[25]=t49;
t48=t43*t46;
int_v_list310[24]=t48;
t50=int_v_W1-int_v_p121;
t51=t25*t50;
int_v_list310[23]=t51;
t25=t50*t35;
int_v_list310[22]=t25;
t35=t50*t46;
t46=t7+t35;
int_v_list310[21]=t46;
t7=t1*t12;
t12=int_v_oo2zeta12*t17;
t17=t12+t7;
t7=t43*t24;
t12=t43*t7;
t7=t12+t17;
int_v_list310[20]=t7;
t12=t43*t3;
t35=t5*t12;
t52=t1*t20;
t20=t52+t35;
t35=int_v_oo2zeta12*t29;
t29=t35+t20;
t20=t43*t9;
t53=t15+t20;
t20=t43*t53;
t53=t20+t29;
int_v_list310[19]=t53;
t20=t1*t34;
t29=int_v_oo2zeta12*t40;
t34=t29+t20;
t40=t43*t32;
t54=t43*t40;
t40=t54+t34;
int_v_list310[18]=t40;
t34=t50*t24;
t24=t43*t34;
int_v_list310[17]=t24;
t54=t50*t3;
t3=t5*t54;
t55=t50*t9;
t9=t43*t55;
t56=t9+t3;
int_v_list310[16]=t56;
t9=t50*t32;
t32=t15+t9;
t9=t43*t32;
int_v_list310[15]=t9;
t15=t50*t34;
t34=t17+t15;
int_v_list310[14]=t34;
t15=t35+t52;
t17=t50*t55;
t35=t17+t15;
int_v_list310[13]=t35;
t15=t20+t3;
t3=t29+t15;
t15=t50*t32;
t17=t15+t3;
int_v_list310[12]=t17;
t3=t43*t13;
t15=t14*t3;
t3=t43*t18;
t20=t16*t3;
t3=t20+t15;
t15=t22+t19;
t19=t43*t11;
t20=t43*t19;
t19=t20+t15;
t20=t43*t19;
t19=t20+t3;
int_v_list310[11]=t19;
t3=t43*t28;
t20=t8+t3;
t3=t14*t20;
t20=t43*int_v_list003[0];
t22=t43*t20;
t29=t4+t22;
t22=t5*t29;
t32=t22+t3;
t3=t43*t31;
t22=t10+t3;
t3=t16*t22;
t22=t3+t32;
t3=t5*t20;
t20=t27+t3;
t3=t30+t20;
t20=t43*t26;
t27=t21+t20;
t20=t43*t27;
t27=t20+t3;
t3=t43*t27;
t20=t3+t22;
int_v_list310[10]=t20;
t3=t43*t39;
t22=t14*t3;
t3=t43*t42;
t27=t16*t3;
t3=t27+t22;
t22=t43*t37;
t27=t43*t22;
t22=t44+t27;
t27=t43*t22;
t22=t27+t3;
int_v_list310[9]=t22;
t3=t50*t13;
t13=t1*t3;
t27=t50*t18;
t18=int_v_oo2zeta12*t27;
t30=t18+t13;
t13=t50*t11;
t11=t43*t13;
t18=t43*t11;
t11=t18+t30;
int_v_list310[8]=t11;
t18=t50*t28;
t28=t1*t18;
t30=t50*int_v_list003[0];
t32=t43*t30;
t44=t5*t32;
t52=t44+t28;
t28=t50*t31;
t31=int_v_oo2zeta12*t28;
t44=t31+t52;
t31=t50*t26;
t26=t43*t31;
t52=t5*t30;
t55=t52+t26;
t26=t43*t55;
t55=t26+t44;
int_v_list310[7]=t55;
t26=t50*t39;
t39=t8+t26;
t8=t1*t39;
t26=t50*t42;
t42=t10+t26;
t10=int_v_oo2zeta12*t42;
t26=t10+t8;
t8=t50*t37;
t10=t21+t8;
t8=t43*t10;
t21=t43*t8;
t8=t21+t26;
int_v_list310[6]=t8;
t21=t50*t13;
t13=t15+t21;
t15=t43*t13;
int_v_list310[5]=t15;
t21=t50*t31;
t26=t33+t21;
t21=t43*t26;
t31=t50*t30;
t30=t4+t31;
t4=t5*t30;
t5=t4+t21;
int_v_list310[4]=t5;
t21=t38+t52;
t31=t41+t21;
t21=t50*t10;
t10=t21+t31;
t21=t43*t10;
int_v_list310[3]=t21;
t31=t14*t3;
t3=t16*t27;
t27=t3+t31;
t3=t50*t13;
t13=t3+t27;
int_v_list310[2]=t13;
t3=t14*t18;
t18=t16*t28;
t27=t18+t3;
t3=t50*t26;
t18=t3+t27;
int_v_list310[1]=t18;
t3=t14*t39;
t26=t4+t3;
t3=t16*t42;
t4=t3+t26;
t3=t50*t10;
t10=t3+t4;
int_v_list310[0]=t10;
t3=t2*int_v_list002[0];
t4=t14*t3;
t26=t2*int_v_list001[0];
t27=t16*t26;
t28=t27+t4;
t4=t2*t6;
t2=t4+t28;
double**restrictxx int_v_list30=int_v_list3[0];
double*restrictxx int_v_list300=int_v_list30[0];
int_v_list300[9]=t2;
t4=t43*t6;
int_v_list300[8]=t4;
t27=t50*t6;
int_v_list300[7]=t27;
t6=t1*t3;
t3=int_v_oo2zeta12*t26;
t26=t3+t6;
t3=t43*t12;
t6=t3+t26;
int_v_list300[6]=t6;
t3=t43*t54;
int_v_list300[5]=t3;
t12=t50*t54;
t28=t26+t12;
int_v_list300[4]=t28;
t12=t43*int_v_list002[0];
t26=t14*t12;
t12=t43*int_v_list001[0];
t31=t16*t12;
t12=t31+t26;
t26=t43*t29;
t29=t26+t12;
int_v_list300[3]=t29;
t12=t50*int_v_list002[0];
t26=t1*t12;
t1=t50*int_v_list001[0];
t31=int_v_oo2zeta12*t1;
t33=t31+t26;
t26=t43*t32;
t31=t26+t33;
int_v_list300[2]=t31;
t26=t43*t30;
int_v_list300[1]=t26;
t32=t14*t12;
t12=t16*t1;
t1=t12+t32;
t12=t50*t30;
t14=t12+t1;
int_v_list300[0]=t14;
return 1;}
���������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i3302.cc������������������������������������������������������0000644�0013352�0000144�00000065224�07713556646�020140� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i3302(){
/* the cost is 1559 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
double t125;
double t126;
double t127;
double t128;
double t129;
double t130;
double t131;
double t132;
double t133;
double t134;
double t135;
double t136;
double t137;
double t138;
double t139;
double t140;
double t141;
double t142;
double t143;
double t144;
double t145;
double t146;
double t147;
double t148;
double t149;
double t150;
double t151;
double t152;
double t153;
double t154;
double t155;
double t156;
double t157;
double t158;
double t159;
double t160;
double t161;
double t162;
double t163;
double t164;
double t165;
double t166;
double t167;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=int_v_p120-int_v_r10;
double*restrictxx int_v_list002=int_v_list00[2];
t4=t3*int_v_list002[0];
t5=t4+t2;
t2=0.5*int_v_ooze;
t4=t2*t5;
t6=int_v_W0-int_v_p340;
t7=t6*int_v_list003[0];
t8=int_v_p340-int_v_r30;
t9=t8*int_v_list002[0];
t10=t9+t7;
t7=int_v_zeta34*int_v_ooze;
t9=int_v_oo2zeta12*t7;
t7=(-1)*t9;
t9=t7*t10;
t11=t9+t4;
t12=t6*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t13=t8*int_v_list001[0];
t14=t13+t12;
t12=int_v_oo2zeta12*t14;
t13=t12+t11;
t11=t2*int_v_list003[0];
double*restrictxx int_v_list004=int_v_list00[4];
t15=t6*int_v_list004[0];
t16=t8*int_v_list003[0];
t17=t16+t15;
t15=t1*t17;
t16=t15+t11;
t15=t3*t10;
t18=t15+t16;
t15=t1*t18;
t16=t15+t13;
t13=t2*int_v_list002[0];
t15=t1*t10;
t19=t15+t13;
t15=t3*t14;
t20=t15+t19;
t15=t3*t20;
t19=t15+t16;
t15=int_v_ooze*2;
t16=0.5*t15;
t21=t16*t19;
t22=t16*t10;
t23=int_v_zeta12*int_v_ooze;
t24=int_v_oo2zeta34*t23;
t23=t24*(-1);
t24=t23*int_v_list003[0];
t25=int_v_oo2zeta34*int_v_list002[0];
t26=t25+t24;
t24=t6*t17;
t25=t24+t26;
t24=t8*t10;
t27=t24+t25;
t24=t1*t27;
t25=t24+t22;
t22=t23*int_v_list002[0];
t24=int_v_oo2zeta34*int_v_list001[0];
t28=t24+t22;
t22=t6*t10;
t24=t22+t28;
t22=t8*t14;
t29=t22+t24;
t22=t3*t29;
t24=t22+t25;
t22=int_v_zeta34*t15;
t15=int_v_oo2zeta12*t22;
t22=(-1)*t15;
t15=t22*t24;
t25=t15+t21;
t15=t16*t14;
t21=t1*t29;
t30=t21+t15;
t15=t23*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t21=int_v_oo2zeta34*int_v_list000[0];
t31=t21+t15;
t15=t6*t14;
t21=t15+t31;
t15=t6*int_v_list001[0];
t32=t8*int_v_list000[0];
t33=t32+t15;
t15=t8*t33;
t32=t15+t21;
t15=t3*t32;
t21=t15+t30;
t15=int_v_oo2zeta12*2;
t30=t15*t21;
t34=t30+t25;
t25=t16*t18;
t30=t7*t27;
t35=t30+t25;
t25=int_v_oo2zeta12*t29;
t36=t25+t35;
t35=t16*t17;
t37=t23*int_v_list004[0];
t23=int_v_oo2zeta34*int_v_list003[0];
t38=t23+t37;
double*restrictxx int_v_list005=int_v_list00[5];
t23=t6*int_v_list005[0];
t37=t8*int_v_list004[0];
t39=t37+t23;
t23=t6*t39;
t37=t23+t38;
t23=t8*t17;
t40=t23+t37;
t23=t1*t40;
t37=t23+t35;
t23=t3*t27;
t35=t23+t37;
t23=t1*t35;
t37=t23+t36;
t23=t3*t24;
t36=t23+t37;
t23=t1*t36;
t37=t23+t34;
t23=t16*t20;
t34=t7*t29;
t41=t34+t23;
t23=int_v_oo2zeta12*t32;
t42=t23+t41;
t41=t1*t24;
t43=t41+t42;
t41=t3*t21;
t42=t41+t43;
t41=t3*t42;
t43=t41+t37;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list32=int_v_list3[2];
double*restrictxx int_v_list320=int_v_list32[0];
int_v_list320[59]=t43;
t37=int_v_W2-int_v_p342;
t41=t37*int_v_list003[0];
t44=int_v_p342-int_v_r32;
t45=t44*int_v_list002[0];
t46=t45+t41;
t41=t7*t46;
t45=t37*int_v_list002[0];
t47=t44*int_v_list001[0];
t48=t47+t45;
t45=int_v_oo2zeta12*t48;
t47=t45+t41;
t49=t37*int_v_list004[0];
t50=t44*int_v_list003[0];
t51=t50+t49;
t49=t1*t51;
t50=t3*t46;
t52=t50+t49;
t49=t1*t52;
t50=t49+t47;
t49=t1*t46;
t53=t3*t48;
t54=t53+t49;
t49=t3*t54;
t53=t49+t50;
t49=t2*t53;
t50=t37*t18;
t55=t44*t20;
t56=t55+t50;
t50=t22*t56;
t55=t50+t49;
t50=t37*t20;
t57=t2*int_v_list001[0];
t58=t1*t14;
t59=t58+t57;
t58=t3*t33;
t60=t58+t59;
t58=t44*t60;
t59=t58+t50;
t50=t15*t59;
t58=t50+t55;
t50=t2*t52;
t55=t37*t17;
t61=t44*t10;
t62=t61+t55;
t55=t7*t62;
t61=t55+t50;
t63=t37*t10;
t64=t44*t14;
t65=t64+t63;
t63=int_v_oo2zeta12*t65;
t64=t63+t61;
t61=t2*t51;
t66=t37*t39;
t67=t44*t17;
t68=t67+t66;
t66=t1*t68;
t67=t66+t61;
t66=t3*t62;
t69=t66+t67;
t66=t1*t69;
t67=t66+t64;
t64=t3*t56;
t66=t64+t67;
t64=t1*t66;
t67=t64+t58;
t58=t37*t19;
t64=t1*int_v_list002[0];
t70=t3*int_v_list001[0];
t71=t70+t64;
t64=t16*t71;
t70=t7*int_v_list002[0];
t72=int_v_oo2zeta12*int_v_list001[0];
t73=t72+t70;
t70=t1*t5;
t72=t70+t73;
t70=t3*t71;
t74=t70+t72;
t70=t6*t74;
t72=t70+t64;
t64=t7*int_v_list001[0];
t70=int_v_oo2zeta12*int_v_list000[0];
t75=t70+t64;
t64=t1*t71;
t70=t64+t75;
t64=t1*int_v_list001[0];
t76=t3*int_v_list000[0];
t77=t76+t64;
t64=t3*t77;
t76=t64+t70;
t64=t8*t76;
t70=t64+t72;
t64=t44*t70;
t72=t64+t58;
t58=t3*t72;
t64=t58+t67;
int_v_list320[58]=t64;
t58=int_v_W1-int_v_p341;
t67=t58*int_v_list003[0];
t78=int_v_p341-int_v_r31;
t79=t78*int_v_list002[0];
t80=t79+t67;
t67=t7*t80;
t79=t58*int_v_list002[0];
t81=t78*int_v_list001[0];
t82=t81+t79;
t79=int_v_oo2zeta12*t82;
t81=t79+t67;
t83=t58*int_v_list004[0];
t84=t78*int_v_list003[0];
t85=t84+t83;
t83=t1*t85;
t84=t3*t80;
t86=t84+t83;
t83=t1*t86;
t84=t83+t81;
t83=t1*t80;
t87=t3*t82;
t88=t87+t83;
t83=t3*t88;
t87=t83+t84;
t83=t2*t87;
t84=t58*t18;
t89=t78*t20;
t90=t89+t84;
t84=t22*t90;
t89=t84+t83;
t84=t58*t20;
t91=t78*t60;
t92=t91+t84;
t84=t15*t92;
t91=t84+t89;
t84=t2*t86;
t89=t58*t17;
t93=t78*t10;
t94=t93+t89;
t89=t7*t94;
t93=t89+t84;
t95=t58*t10;
t96=t78*t14;
t97=t96+t95;
t95=int_v_oo2zeta12*t97;
t96=t95+t93;
t93=t2*t85;
t98=t58*t39;
t99=t78*t17;
t100=t99+t98;
t98=t1*t100;
t99=t98+t93;
t93=t3*t94;
t98=t93+t99;
t93=t1*t98;
t99=t93+t96;
t93=t3*t90;
t96=t93+t99;
t93=t1*t96;
t99=t93+t91;
t91=t58*t19;
t93=t78*t70;
t101=t93+t91;
t91=t3*t101;
t93=t91+t99;
int_v_list320[57]=t93;
t91=t37*t51;
t99=t26+t91;
t91=t44*t46;
t102=t91+t99;
t91=t1*t102;
t99=t37*t46;
t103=t28+t99;
t99=t44*t48;
t104=t99+t103;
t99=t3*t104;
t103=t99+t91;
t91=t22*t103;
t99=t1*t104;
t105=t37*t48;
t106=t31+t105;
t105=t37*int_v_list001[0];
t107=t44*int_v_list000[0];
t108=t107+t105;
t105=t44*t108;
t107=t105+t106;
t105=t3*t107;
t106=t105+t99;
t99=t15*t106;
t105=t99+t91;
t91=t7*t102;
t99=int_v_oo2zeta12*t104;
t109=t99+t91;
t110=t37*int_v_list005[0];
t111=t44*int_v_list004[0];
t112=t111+t110;
t110=t37*t112;
t111=t38+t110;
t110=t44*t51;
t112=t110+t111;
t110=t1*t112;
t111=t3*t102;
t113=t111+t110;
t110=t1*t113;
t111=t110+t109;
t110=t3*t103;
t114=t110+t111;
t110=t1*t114;
t111=t110+t105;
t105=t7*t104;
t110=int_v_oo2zeta12*t107;
t115=t110+t105;
t116=t1*t103;
t117=t116+t115;
t116=t3*t106;
t118=t116+t117;
t116=t3*t118;
t117=t116+t111;
int_v_list320[56]=t117;
t111=t37*t85;
t116=t44*t80;
t119=t116+t111;
t111=t1*t119;
t116=t37*t80;
t120=t44*t82;
t121=t120+t116;
t116=t3*t121;
t120=t116+t111;
t111=t22*t120;
t116=t37*t88;
t122=t1*t82;
t123=t58*int_v_list001[0];
t124=t78*int_v_list000[0];
t125=t124+t123;
t123=t3*t125;
t124=t123+t122;
t122=t44*t124;
t123=t122+t116;
t116=t15*t123;
t122=t116+t111;
t111=t7*t119;
t116=int_v_oo2zeta12*t121;
t121=t116+t111;
t126=t58*int_v_list005[0];
t127=t78*int_v_list004[0];
t128=t127+t126;
t126=t37*t128;
t127=t44*t85;
t129=t127+t126;
t126=t1*t129;
t127=t3*t119;
t130=t127+t126;
t126=t1*t130;
t127=t126+t121;
t121=t3*t120;
t126=t121+t127;
t121=t1*t126;
t127=t121+t122;
t121=t37*t87;
t122=t58*t74;
t131=t78*t76;
t132=t131+t122;
t122=t44*t132;
t131=t122+t121;
t121=t3*t131;
t122=t121+t127;
int_v_list320[55]=t122;
t121=t58*t85;
t127=t26+t121;
t26=t78*t80;
t121=t26+t127;
t26=t1*t121;
t127=t58*t80;
t133=t28+t127;
t28=t78*t82;
t127=t28+t133;
t28=t3*t127;
t133=t28+t26;
t26=t22*t133;
t28=t1*t127;
t134=t58*t82;
t135=t31+t134;
t31=t78*t125;
t134=t31+t135;
t31=t3*t134;
t135=t31+t28;
t28=t15*t135;
t31=t28+t26;
t26=t7*t121;
t28=int_v_oo2zeta12*t127;
t136=t28+t26;
t137=t58*t128;
t138=t38+t137;
t38=t78*t85;
t137=t38+t138;
t38=t1*t137;
t138=t3*t121;
t139=t138+t38;
t38=t1*t139;
t138=t38+t136;
t38=t3*t133;
t140=t38+t138;
t38=t1*t140;
t138=t38+t31;
t31=t7*t127;
t38=int_v_oo2zeta12*t134;
t141=t38+t31;
t142=t1*t133;
t143=t142+t141;
t142=t3*t135;
t144=t142+t143;
t142=t3*t144;
t143=t142+t138;
int_v_list320[54]=t143;
t138=int_v_W2-int_v_p122;
t142=t138*t36;
t145=int_v_p122-int_v_r12;
t146=t145*t42;
t147=t146+t142;
int_v_list320[53]=t147;
t142=t2*t19;
t146=t138*t66;
t148=t146+t142;
t146=t145*t72;
t149=t146+t148;
int_v_list320[52]=t149;
t146=t138*t96;
t148=t145*t101;
t150=t148+t146;
int_v_list320[51]=t150;
t146=t16*t53;
t148=t138*t114;
t151=t148+t146;
t146=t145*t118;
t148=t146+t151;
int_v_list320[50]=t148;
t146=t138*t126;
t151=t83+t146;
t83=t145*t131;
t146=t83+t151;
int_v_list320[49]=t146;
t83=t138*t140;
t151=t145*t144;
t152=t151+t83;
int_v_list320[48]=t152;
t83=int_v_W1-int_v_p121;
t151=t36*t83;
t36=int_v_p121-int_v_r11;
t153=t42*t36;
t42=t153+t151;
int_v_list320[47]=t42;
t151=t83*t66;
t66=t36*t72;
t72=t66+t151;
int_v_list320[46]=t72;
t66=t83*t96;
t96=t142+t66;
t66=t36*t101;
t101=t66+t96;
int_v_list320[45]=t101;
t66=t83*t114;
t96=t36*t118;
t114=t96+t66;
int_v_list320[44]=t114;
t66=t83*t126;
t96=t49+t66;
t49=t36*t131;
t66=t49+t96;
int_v_list320[43]=t66;
t49=t16*t87;
t96=t83*t140;
t118=t96+t49;
t49=t36*t144;
t96=t49+t118;
int_v_list320[42]=t96;
t49=t7*t24;
t118=int_v_oo2zeta12*t21;
t126=t118+t49;
t49=t138*t35;
t118=t145*t24;
t131=t118+t49;
t49=t138*t131;
t118=t49+t126;
t49=t138*t24;
t131=t145*t21;
t140=t131+t49;
t49=t145*t140;
t131=t49+t118;
int_v_list320[41]=t131;
t49=t138*t18;
t118=t145*t20;
t140=t118+t49;
t49=t2*t140;
t118=t7*t56;
t142=t118+t49;
t49=int_v_oo2zeta12*t59;
t144=t49+t142;
t142=t2*t18;
t151=t138*t69;
t153=t151+t142;
t151=t145*t56;
t154=t151+t153;
t151=t138*t154;
t153=t151+t144;
t144=t2*t20;
t151=t138*t56;
t154=t151+t144;
t151=t145*t59;
t155=t151+t154;
t151=t145*t155;
t154=t151+t153;
int_v_list320[40]=t154;
t151=t7*t90;
t153=int_v_oo2zeta12*t92;
t155=t153+t151;
t156=t138*t98;
t157=t145*t90;
t158=t157+t156;
t156=t138*t158;
t157=t156+t155;
t155=t138*t90;
t156=t145*t92;
t158=t156+t155;
t155=t145*t158;
t156=t155+t157;
int_v_list320[39]=t156;
t155=t138*t52;
t157=t4+t155;
t155=t145*t54;
t158=t155+t157;
t155=t16*t158;
t157=t7*t103;
t159=t157+t155;
t155=int_v_oo2zeta12*t106;
t160=t155+t159;
t159=t16*t52;
t161=t138*t113;
t162=t161+t159;
t159=t145*t103;
t161=t159+t162;
t159=t138*t161;
t161=t159+t160;
t159=t16*t54;
t160=t138*t103;
t162=t160+t159;
t159=t145*t106;
t160=t159+t162;
t159=t145*t160;
t160=t159+t161;
int_v_list320[38]=t160;
t159=t138*t86;
t161=t145*t88;
t162=t161+t159;
t159=t2*t162;
t161=t7*t120;
t163=t161+t159;
t159=int_v_oo2zeta12*t123;
t164=t159+t163;
t163=t138*t130;
t165=t84+t163;
t84=t145*t120;
t163=t84+t165;
t84=t138*t163;
t163=t84+t164;
t84=t138*t120;
t164=t2*t88;
t165=t164+t84;
t84=t145*t123;
t123=t84+t165;
t84=t145*t123;
t123=t84+t163;
int_v_list320[37]=t123;
t84=t7*t133;
t163=int_v_oo2zeta12*t135;
t164=t163+t84;
t165=t138*t139;
t166=t145*t133;
t167=t166+t165;
t165=t138*t167;
t166=t165+t164;
t164=t138*t133;
t165=t145*t135;
t167=t165+t164;
t164=t145*t167;
t165=t164+t166;
int_v_list320[36]=t165;
t164=t83*t35;
t35=t36*t24;
t166=t35+t164;
t35=t138*t166;
t164=t83*t24;
t24=t36*t21;
t21=t24+t164;
t24=t145*t21;
t164=t24+t35;
int_v_list320[35]=t164;
t24=t83*t18;
t18=t36*t20;
t35=t18+t24;
t18=t2*t35;
t24=t83*t69;
t69=t36*t56;
t167=t69+t24;
t24=t138*t167;
t69=t24+t18;
t24=t83*t56;
t56=t36*t59;
t59=t56+t24;
t24=t145*t59;
t56=t24+t69;
int_v_list320[34]=t56;
t24=t83*t98;
t69=t142+t24;
t24=t36*t90;
t98=t24+t69;
t24=t138*t98;
t69=t83*t90;
t90=t144+t69;
t69=t36*t92;
t92=t69+t90;
t69=t145*t92;
t90=t69+t24;
int_v_list320[33]=t90;
t24=t83*t52;
t52=t36*t54;
t69=t52+t24;
t24=t16*t69;
t52=t83*t113;
t113=t36*t103;
t142=t113+t52;
t52=t138*t142;
t113=t52+t24;
t24=t83*t103;
t52=t36*t106;
t103=t52+t24;
t24=t145*t103;
t52=t24+t113;
int_v_list320[32]=t52;
t24=t83*t86;
t106=t4+t24;
t4=t36*t88;
t24=t4+t106;
t4=t2*t24;
t106=t83*t130;
t113=t50+t106;
t50=t36*t120;
t106=t50+t113;
t50=t138*t106;
t113=t50+t4;
t4=t37*t24;
t50=t83*t88;
t120=t2*t71;
t130=t120+t50;
t50=t36*t124;
t144=t50+t130;
t50=t44*t144;
t130=t50+t4;
t4=t145*t130;
t50=t4+t113;
int_v_list320[31]=t50;
t4=t16*t86;
t86=t83*t139;
t113=t86+t4;
t4=t36*t133;
t86=t4+t113;
t4=t138*t86;
t113=t16*t88;
t139=t83*t133;
t133=t139+t113;
t113=t36*t135;
t135=t113+t133;
t113=t145*t135;
t133=t113+t4;
int_v_list320[30]=t133;
t4=t83*t166;
t113=t126+t4;
t4=t36*t21;
t21=t4+t113;
int_v_list320[29]=t21;
t4=t49+t118;
t49=t83*t167;
t113=t49+t4;
t4=t36*t59;
t49=t4+t113;
int_v_list320[28]=t49;
t4=t151+t18;
t18=t153+t4;
t4=t83*t98;
t59=t4+t18;
t4=t36*t92;
t18=t4+t59;
int_v_list320[27]=t18;
t4=t155+t157;
t59=t83*t142;
t92=t59+t4;
t4=t36*t103;
t59=t4+t92;
int_v_list320[26]=t59;
t4=t2*t69;
t92=t161+t4;
t4=t159+t92;
t92=t83*t106;
t98=t92+t4;
t4=t36*t130;
t92=t4+t98;
int_v_list320[25]=t92;
t4=t16*t24;
t98=t84+t4;
t4=t163+t98;
t84=t83*t86;
t86=t84+t4;
t4=t36*t135;
t84=t4+t86;
int_v_list320[24]=t84;
t4=t138*t27;
t86=t145*t29;
t98=t86+t4;
t4=t22*t98;
t86=t138*t29;
t103=t145*t32;
t106=t103+t86;
t86=t15*t106;
t103=t86+t4;
t4=t25+t30;
t25=t138*t40;
t30=t145*t27;
t86=t30+t25;
t25=t138*t86;
t30=t25+t4;
t25=t145*t98;
t86=t25+t30;
t25=t138*t86;
t30=t25+t103;
t25=t23+t34;
t23=t138*t98;
t34=t23+t25;
t23=t145*t106;
t86=t23+t34;
t23=t145*t86;
t34=t23+t30;
int_v_list320[23]=t34;
t23=t12+t9;
t9=t138*t17;
t12=t145*t10;
t30=t12+t9;
t9=t138*t30;
t12=t9+t23;
t9=t138*t10;
t86=t145*t14;
t98=t86+t9;
t9=t145*t98;
t86=t9+t12;
t9=3*int_v_ooze;
t12=t9*0.5;
t9=t12*t86;
t103=t22*t30;
t106=t15*t98;
t113=t106+t103;
t103=t7*t17;
t106=int_v_oo2zeta12*t10;
t118=t106+t103;
t103=t138*t39;
t39=t145*t17;
t106=t39+t103;
t39=t138*t106;
t103=t39+t118;
t39=t145*t30;
t30=t39+t103;
t39=t138*t30;
t30=t39+t113;
t39=t145*t86;
t103=t39+t30;
t30=t37*t103;
t39=t30+t9;
t9=t22*t98;
t30=t138*t14;
t98=t145*t33;
t106=t98+t30;
t30=t15*t106;
t98=t30+t9;
t9=t138*t86;
t30=t9+t98;
t9=t138*int_v_list003[0];
t86=t145*int_v_list002[0];
t98=t86+t9;
t9=t138*t98;
t86=t73+t9;
t9=t138*int_v_list002[0];
t106=t145*int_v_list001[0];
t113=t106+t9;
t9=t145*t113;
t106=t9+t86;
t9=t6*t106;
t86=t138*t113;
t118=t75+t86;
t86=t138*int_v_list001[0];
t126=t145*int_v_list000[0];
t130=t126+t86;
t86=t145*t130;
t126=t86+t118;
t86=t8*t126;
t118=t86+t9;
t9=t145*t118;
t86=t9+t30;
double**restrictxx int_v_list31=int_v_list3[1];
double*restrictxx int_v_list310=int_v_list31[0];
int_v_list310[11]=t86;
t9=t44*t86;
t30=t9+t39;
int_v_list320[22]=t30;
t9=t58*t103;
t39=t78*t86;
t86=t39+t9;
int_v_list320[21]=t86;
t9=t2*t98;
t39=t41+t9;
t9=t45+t39;
t39=t138*t51;
t41=t11+t39;
t39=t145*t46;
t45=t39+t41;
t39=t138*t45;
t41=t39+t9;
t9=t138*t46;
t39=t13+t9;
t9=t145*t48;
t98=t9+t39;
t9=t145*t98;
t39=t9+t41;
t9=t16*t39;
t41=t16*t46;
t103=t138*t102;
t118=t103+t41;
t41=t145*t104;
t103=t41+t118;
t41=t22*t103;
t118=t41+t9;
t9=t16*t48;
t41=t138*t104;
t135=t41+t9;
t9=t145*t107;
t41=t9+t135;
t9=t15*t41;
t135=t9+t118;
t9=t16*t45;
t45=t91+t9;
t9=t99+t45;
t45=t16*t51;
t91=t138*t112;
t99=t91+t45;
t45=t145*t102;
t91=t45+t99;
t45=t138*t91;
t91=t45+t9;
t9=t145*t103;
t45=t9+t91;
t9=t138*t45;
t45=t9+t135;
t9=t16*t98;
t91=t105+t9;
t9=t110+t91;
t91=t138*t103;
t99=t91+t9;
t9=t145*t41;
t41=t9+t99;
t9=t145*t41;
t41=t9+t45;
int_v_list320[20]=t41;
t9=t138*t85;
t45=t145*t80;
t91=t45+t9;
t9=t138*t91;
t45=t81+t9;
t9=t138*t80;
t81=t145*t82;
t99=t81+t9;
t9=t145*t99;
t81=t9+t45;
t9=t12*t81;
t12=t22*t91;
t45=t15*t99;
t103=t45+t12;
t12=t138*t128;
t45=t145*t85;
t105=t45+t12;
t12=t138*t105;
t45=t7*t85;
t105=int_v_oo2zeta12*t80;
t110=t105+t45;
t45=t110+t12;
t12=t145*t91;
t91=t12+t45;
t12=t138*t91;
t45=t12+t103;
t12=t145*t81;
t91=t12+t45;
t12=t37*t91;
t45=t12+t9;
t9=t22*t99;
t12=t138*t82;
t91=t145*t125;
t99=t91+t12;
t12=t15*t99;
t91=t12+t9;
t9=t138*t81;
t12=t9+t91;
t9=t58*t106;
t81=t78*t126;
t91=t81+t9;
t9=t145*t91;
t81=t9+t12;
int_v_list310[9]=t81;
t9=t44*t81;
t12=t9+t45;
int_v_list320[19]=t12;
t9=t138*t121;
t45=t145*t127;
t81=t45+t9;
t9=t22*t81;
t45=t138*t127;
t91=t145*t134;
t99=t91+t45;
t45=t15*t99;
t91=t45+t9;
t9=t138*t137;
t45=t145*t121;
t103=t45+t9;
t9=t138*t103;
t45=t136+t9;
t9=t145*t81;
t103=t9+t45;
t9=t138*t103;
t45=t9+t91;
t9=t138*t81;
t81=t141+t9;
t9=t145*t99;
t91=t9+t81;
t9=t145*t91;
t81=t9+t45;
int_v_list320[18]=t81;
t9=t83*t27;
t45=t36*t29;
t91=t45+t9;
t9=t7*t91;
t45=t83*t29;
t29=t36*t32;
t32=t29+t45;
t29=int_v_oo2zeta12*t32;
t45=t29+t9;
t9=t83*t40;
t29=t36*t27;
t27=t29+t9;
t9=t138*t27;
t29=t145*t91;
t40=t29+t9;
t9=t138*t40;
t29=t9+t45;
t9=t138*t91;
t40=t145*t32;
t45=t40+t9;
t9=t145*t45;
t40=t9+t29;
int_v_list320[17]=t40;
t9=t83*t62;
t29=t36*t65;
t45=t29+t9;
t9=t7*t45;
t29=t83*t17;
t65=t36*t10;
t99=t65+t29;
t29=t138*t99;
t65=t83*t10;
t103=t36*t14;
t105=t103+t65;
t65=t145*t105;
t103=t65+t29;
t29=t2*t103;
t65=t29+t9;
t9=t37*t105;
t29=t83*t14;
t110=t36*t33;
t33=t110+t29;
t29=t44*t33;
t110=t29+t9;
t9=int_v_oo2zeta12*t110;
t29=t9+t65;
t9=t83*t68;
t65=t36*t62;
t62=t65+t9;
t9=t138*t62;
t65=t2*t99;
t68=t65+t9;
t9=t145*t45;
t118=t9+t68;
t9=t138*t118;
t68=t9+t29;
t9=t138*t45;
t29=t2*t105;
t118=t29+t9;
t9=t145*t110;
t29=t9+t118;
t9=t145*t29;
t29=t9+t68;
int_v_list320[16]=t29;
t9=t83*t94;
t68=t2*t10;
t10=t68+t9;
t9=t36*t97;
t68=t9+t10;
t9=t7*t68;
t10=t58*t105;
t97=t2*t14;
t14=t97+t10;
t10=t78*t33;
t97=t10+t14;
t10=int_v_oo2zeta12*t97;
t14=t10+t9;
t9=t83*t100;
t10=t2*t17;
t17=t10+t9;
t9=t36*t94;
t10=t9+t17;
t9=t138*t10;
t17=t145*t68;
t94=t17+t9;
t9=t138*t94;
t17=t9+t14;
t9=t138*t68;
t14=t145*t97;
t94=t14+t9;
t9=t145*t94;
t14=t9+t17;
int_v_list320[15]=t14;
t9=t83*t51;
t17=t36*t46;
t51=t17+t9;
t9=t138*t51;
t17=t83*int_v_list003[0];
t94=t36*int_v_list002[0];
t100=t94+t17;
t17=t2*t100;
t94=t17+t9;
t9=t83*t46;
t46=t36*t48;
t118=t46+t9;
t9=t145*t118;
t46=t9+t94;
t9=t16*t46;
t94=t83*t102;
t128=t36*t104;
t135=t128+t94;
t94=t7*t135;
t128=t94+t9;
t9=t83*t104;
t94=t36*t107;
t104=t94+t9;
t9=int_v_oo2zeta12*t104;
t94=t9+t128;
t9=t16*t51;
t107=t83*t112;
t112=t36*t102;
t102=t112+t107;
t107=t138*t102;
t112=t107+t9;
t9=t145*t135;
t107=t9+t112;
t9=t138*t107;
t107=t9+t94;
t9=t16*t118;
t94=t138*t135;
t112=t94+t9;
t9=t145*t104;
t94=t9+t112;
t9=t145*t94;
t94=t9+t107;
int_v_list320[14]=t94;
t9=t83*t85;
t107=t11+t9;
t9=t36*t80;
t11=t9+t107;
t9=t138*t11;
t107=t83*t80;
t112=t13+t107;
t13=t36*t82;
t107=t13+t112;
t13=t145*t107;
t112=t13+t9;
t9=t2*t112;
t13=t37*t11;
t128=t44*t107;
t136=t128+t13;
t13=t7*t136;
t128=t13+t9;
t9=t37*t107;
t13=t83*t82;
t139=t57+t13;
t13=t36*t125;
t125=t13+t139;
t13=t44*t125;
t139=t13+t9;
t9=int_v_oo2zeta12*t139;
t13=t9+t128;
t9=t2*t11;
t128=t83*t129;
t129=t61+t128;
t61=t36*t119;
t119=t61+t129;
t61=t138*t119;
t128=t61+t9;
t9=t145*t136;
t61=t9+t128;
t9=t138*t61;
t61=t9+t13;
t9=t2*t107;
t13=t138*t136;
t128=t13+t9;
t9=t145*t139;
t13=t9+t128;
t9=t145*t13;
t13=t9+t61;
int_v_list320[13]=t13;
t9=t16*t80;
t61=t83*t121;
t80=t61+t9;
t9=t36*t127;
t61=t9+t80;
t9=t7*t61;
t80=t16*t82;
t82=t83*t127;
t127=t82+t80;
t80=t36*t134;
t82=t80+t127;
t80=int_v_oo2zeta12*t82;
t127=t80+t9;
t9=t16*t85;
t80=t83*t137;
t85=t80+t9;
t9=t36*t121;
t80=t9+t85;
t9=t138*t80;
t85=t145*t61;
t121=t85+t9;
t9=t138*t121;
t85=t9+t127;
t9=t138*t61;
t121=t145*t82;
t127=t121+t9;
t9=t145*t127;
t121=t9+t85;
int_v_list320[12]=t121;
t9=t83*t27;
t27=t4+t9;
t4=t36*t91;
t9=t4+t27;
t4=t138*t9;
t27=t83*t91;
t85=t25+t27;
t25=t36*t32;
t27=t25+t85;
t25=t145*t27;
t85=t25+t4;
int_v_list320[11]=t85;
t4=t63+t55;
t25=t83*t62;
t55=t25+t4;
t4=t36*t45;
t25=t4+t55;
t4=t138*t25;
t55=t83*t99;
t62=t23+t55;
t23=t36*t105;
t55=t23+t62;
t23=t2*t55;
t62=t23+t4;
t4=t37*t55;
t63=t83*t100;
t99=t73+t63;
t63=t83*int_v_list002[0];
t73=t36*int_v_list001[0];
t127=t73+t63;
t63=t36*t127;
t73=t63+t99;
t63=t6*t73;
t6=t83*t127;
t99=t75+t6;
t6=t83*int_v_list001[0];
t75=t36*int_v_list000[0];
t128=t75+t6;
t6=t36*t128;
t75=t6+t99;
t6=t8*t75;
t8=t6+t63;
t6=t44*t8;
t63=t6+t4;
t4=t145*t63;
t6=t4+t62;
int_v_list320[10]=t6;
t4=t89+t65;
t62=t95+t4;
t4=t83*t10;
t10=t4+t62;
t4=t36*t68;
t62=t4+t10;
t4=t138*t62;
t10=t16*t105;
t65=t58*t55;
t89=t65+t10;
t10=t78*t8;
t65=t10+t89;
t10=t145*t65;
t89=t10+t4;
int_v_list320[9]=t89;
t4=t83*t51;
t10=t47+t4;
t4=t36*t118;
t47=t4+t10;
t4=t16*t47;
t10=t83*t102;
t95=t109+t10;
t10=t36*t135;
t99=t10+t95;
t10=t138*t99;
t95=t10+t4;
t4=t83*t135;
t10=t115+t4;
t4=t36*t104;
t102=t4+t10;
t4=t145*t102;
t10=t4+t95;
int_v_list320[8]=t10;
t4=t67+t17;
t17=t79+t4;
t4=t83*t11;
t67=t4+t17;
t4=t36*t107;
t17=t4+t67;
t4=t2*t17;
t67=t2*t51;
t51=t111+t67;
t67=t116+t51;
t51=t83*t119;
t79=t51+t67;
t51=t36*t136;
t67=t51+t79;
t51=t138*t67;
t79=t51+t4;
t4=t37*t17;
t51=t16*t127;
t95=t58*t73;
t58=t95+t51;
t51=t78*t75;
t78=t51+t58;
t51=t44*t78;
t58=t51+t4;
t4=t145*t58;
t51=t4+t79;
int_v_list320[7]=t51;
t4=t16*t11;
t11=t26+t4;
t4=t28+t11;
t11=t83*t80;
t26=t11+t4;
t4=t36*t61;
t11=t4+t26;
t4=t138*t11;
t26=t16*t107;
t28=t31+t26;
t26=t38+t28;
t28=t83*t61;
t31=t28+t26;
t26=t36*t82;
t28=t26+t31;
t26=t145*t28;
t31=t26+t4;
int_v_list320[6]=t31;
t4=t22*t91;
t26=t15*t32;
t32=t26+t4;
t4=t83*t9;
t9=t4+t32;
t4=t36*t27;
t26=t4+t9;
int_v_list320[5]=t26;
t4=t22*t45;
t9=t15*t110;
t27=t9+t4;
t4=t83*t25;
t9=t4+t27;
t4=t36*t63;
t25=t4+t9;
int_v_list320[4]=t25;
t4=t22*t68;
t9=t23+t4;
t4=t15*t97;
t23=t4+t9;
t4=t83*t62;
t9=t4+t23;
t4=t36*t65;
t23=t4+t9;
int_v_list320[3]=t23;
t4=t22*t135;
t9=t15*t104;
t27=t9+t4;
t4=t83*t99;
t9=t4+t27;
t4=t36*t102;
t27=t4+t9;
int_v_list320[2]=t27;
t4=t22*t136;
t9=t2*t47;
t32=t9+t4;
t4=t15*t139;
t9=t4+t32;
t4=t83*t67;
t32=t4+t9;
t4=t36*t58;
t9=t4+t32;
int_v_list320[1]=t9;
t4=t16*t17;
t32=t22*t61;
t38=t32+t4;
t4=t15*t82;
t32=t4+t38;
t4=t83*t11;
t11=t4+t32;
t4=t36*t28;
t28=t4+t11;
int_v_list320[0]=t28;
t4=t2*t74;
t11=t22*t20;
t32=t11+t4;
t11=t15*t60;
t38=t11+t32;
t11=t1*t19;
t32=t11+t38;
t11=t3*t70;
t38=t11+t32;
int_v_list310[29]=t38;
t11=t22*t54;
t32=t1*t48;
t45=t3*t108;
t58=t45+t32;
t32=t15*t58;
t45=t32+t11;
t11=t1*t53;
t32=t11+t45;
t11=t37*t74;
t45=t44*t76;
t61=t45+t11;
t11=t3*t61;
t45=t11+t32;
int_v_list310[28]=t45;
t11=t22*t88;
t32=t15*t124;
t62=t32+t11;
t11=t1*t87;
t32=t11+t62;
t11=t3*t132;
t62=t11+t32;
int_v_list310[27]=t62;
t11=t138*t19;
t32=t145*t70;
t63=t32+t11;
int_v_list310[26]=t63;
t11=t138*t53;
t32=t4+t11;
t11=t145*t61;
t65=t11+t32;
int_v_list310[25]=t65;
t11=t138*t87;
t32=t145*t132;
t67=t32+t11;
int_v_list310[24]=t67;
t11=t83*t19;
t19=t36*t70;
t32=t19+t11;
int_v_list310[23]=t32;
t11=t83*t53;
t19=t36*t61;
t53=t19+t11;
int_v_list310[22]=t53;
t11=t83*t87;
t19=t4+t11;
t4=t36*t132;
t11=t4+t19;
int_v_list310[21]=t11;
t4=t7*t20;
t19=int_v_oo2zeta12*t60;
t61=t19+t4;
t4=t138*t140;
t19=t4+t61;
t4=t138*t20;
t68=t145*t60;
t70=t68+t4;
t4=t145*t70;
t68=t4+t19;
int_v_list310[20]=t68;
t4=t138*t5;
t19=t145*t71;
t70=t19+t4;
t4=t2*t70;
t19=t7*t54;
t79=t19+t4;
t4=int_v_oo2zeta12*t58;
t80=t4+t79;
t79=t138*t158;
t82=t79+t80;
t79=t138*t54;
t80=t120+t79;
t79=t145*t58;
t87=t79+t80;
t79=t145*t87;
t80=t79+t82;
int_v_list310[19]=t80;
t79=t7*t88;
t82=int_v_oo2zeta12*t124;
t87=t82+t79;
t91=t138*t162;
t95=t91+t87;
t87=t138*t88;
t88=t145*t124;
t91=t88+t87;
t87=t145*t91;
t88=t87+t95;
int_v_list310[18]=t88;
t87=t138*t35;
t91=t83*t20;
t20=t36*t60;
t60=t20+t91;
t20=t145*t60;
t91=t20+t87;
int_v_list310[17]=t91;
t20=t83*t5;
t5=t36*t71;
t87=t5+t20;
t5=t2*t87;
t20=t138*t69;
t95=t20+t5;
t20=t83*t54;
t54=t36*t58;
t58=t54+t20;
t20=t145*t58;
t54=t20+t95;
int_v_list310[16]=t54;
t20=t138*t24;
t95=t145*t144;
t97=t95+t20;
int_v_list310[15]=t97;
t20=t83*t35;
t35=t61+t20;
t20=t36*t60;
t60=t20+t35;
int_v_list310[14]=t60;
t20=t4+t19;
t4=t83*t69;
t19=t4+t20;
t4=t36*t58;
t20=t4+t19;
int_v_list310[13]=t20;
t4=t79+t5;
t5=t82+t4;
t4=t83*t24;
t19=t4+t5;
t4=t36*t144;
t5=t4+t19;
int_v_list310[12]=t5;
t4=t22*t98;
t19=t2*t106;
t24=t19+t4;
t4=t138*t48;
t19=t57+t4;
t4=t145*t108;
t35=t4+t19;
t4=t15*t35;
t19=t4+t24;
t4=t138*t39;
t24=t4+t19;
t4=t16*t113;
t16=t37*t106;
t19=t16+t4;
t4=t44*t126;
t16=t4+t19;
t4=t145*t16;
t16=t4+t24;
int_v_list310[10]=t16;
t4=t7*t105;
t19=int_v_oo2zeta12*t33;
t24=t19+t4;
t4=t138*t103;
t19=t4+t24;
t4=t138*t105;
t24=t145*t33;
t35=t24+t4;
t4=t145*t35;
t24=t4+t19;
int_v_list310[8]=t24;
t4=t7*t118;
t19=t138*t100;
t35=t145*t127;
t39=t35+t19;
t19=t2*t39;
t35=t19+t4;
t4=t83*t48;
t19=t36*t108;
t48=t19+t4;
t4=int_v_oo2zeta12*t48;
t19=t4+t35;
t4=t138*t46;
t35=t4+t19;
t4=t138*t118;
t19=t2*t127;
t46=t19+t4;
t4=t145*t48;
t19=t4+t46;
t4=t145*t19;
t19=t4+t35;
int_v_list310[7]=t19;
t4=t7*t107;
t35=int_v_oo2zeta12*t125;
t46=t35+t4;
t4=t138*t112;
t35=t4+t46;
t4=t138*t107;
t46=t145*t125;
t57=t46+t4;
t4=t145*t57;
t46=t4+t35;
int_v_list310[6]=t46;
t4=t138*t55;
t35=t145*t8;
t57=t35+t4;
int_v_list310[5]=t57;
t4=t138*t47;
t35=t2*t73;
t2=t35+t4;
t4=t37*t73;
t37=t44*t75;
t44=t37+t4;
t4=t145*t44;
t37=t4+t2;
int_v_list310[4]=t37;
t2=t138*t17;
t4=t145*t78;
t58=t4+t2;
int_v_list310[3]=t58;
t2=t22*t105;
t4=t15*t33;
t33=t4+t2;
t2=t83*t55;
t4=t2+t33;
t2=t36*t8;
t8=t2+t4;
int_v_list310[2]=t8;
t2=t22*t118;
t4=t15*t48;
t33=t4+t2;
t2=t83*t47;
t4=t2+t33;
t2=t36*t44;
t33=t2+t4;
int_v_list310[1]=t33;
t2=t22*t107;
t4=t35+t2;
t2=t15*t125;
t35=t2+t4;
t2=t83*t17;
t4=t2+t35;
t2=t36*t78;
t17=t2+t4;
int_v_list310[0]=t17;
t2=t22*t71;
t4=t15*t77;
t35=t4+t2;
t2=t1*t74;
t1=t2+t35;
t2=t3*t76;
t3=t2+t1;
double**restrictxx int_v_list30=int_v_list3[0];
double*restrictxx int_v_list300=int_v_list30[0];
int_v_list300[9]=t3;
t1=t138*t74;
t2=t145*t76;
t4=t2+t1;
int_v_list300[8]=t4;
t1=t83*t74;
t2=t36*t76;
t35=t2+t1;
int_v_list300[7]=t35;
t1=t7*t71;
t2=int_v_oo2zeta12*t77;
t44=t2+t1;
t1=t138*t70;
t2=t1+t44;
t1=t138*t71;
t47=t145*t77;
t48=t47+t1;
t1=t145*t48;
t47=t1+t2;
int_v_list300[6]=t47;
t1=t138*t87;
t2=t83*t71;
t48=t36*t77;
t55=t48+t2;
t2=t145*t55;
t48=t2+t1;
int_v_list300[5]=t48;
t1=t83*t87;
t2=t44+t1;
t1=t36*t55;
t44=t1+t2;
int_v_list300[4]=t44;
t1=t22*t113;
t2=t15*t130;
t55=t2+t1;
t1=t138*t106;
t2=t1+t55;
t1=t145*t126;
t55=t1+t2;
int_v_list300[3]=t55;
t1=t7*t127;
t2=int_v_oo2zeta12*t128;
t7=t2+t1;
t1=t138*t39;
t2=t1+t7;
t1=t138*t127;
t7=t145*t128;
t39=t7+t1;
t1=t145*t39;
t7=t1+t2;
int_v_list300[2]=t7;
t1=t138*t73;
t2=t145*t75;
t39=t2+t1;
int_v_list300[1]=t39;
t1=t22*t127;
t2=t15*t128;
t15=t2+t1;
t1=t83*t73;
t2=t1+t15;
t1=t36*t75;
t15=t1+t2;
int_v_list300[0]=t15;
return 1;}
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i3302AB.cc����������������������������������������������������0000644�0013352�0000144�00000040216�07713556646�020335� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i3302eAB(){
/* the cost is 838 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=0.5*int_v_ooze;
t4=t3*t2;
t5=int_v_W0-int_v_p340;
t6=t5*int_v_list003[0];
t7=int_v_p340-int_v_r30;
double*restrictxx int_v_list002=int_v_list00[2];
t8=t7*int_v_list002[0];
t9=t8+t6;
t6=int_v_zeta34*int_v_ooze;
t8=int_v_oo2zeta12*t6;
t6=(-1)*t8;
t8=t6*t9;
t10=t8+t4;
t11=t5*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t12=t7*int_v_list001[0];
t13=t12+t11;
t11=int_v_oo2zeta12*t13;
t12=t11+t10;
t10=t3*int_v_list003[0];
double*restrictxx int_v_list004=int_v_list00[4];
t14=t5*int_v_list004[0];
t15=t7*int_v_list003[0];
t16=t15+t14;
t14=t1*t16;
t15=t14+t10;
t14=t1*t15;
t17=t14+t12;
t12=int_v_ooze*2;
t14=0.5*t12;
t18=t14*t17;
t19=t14*t9;
t20=int_v_zeta12*int_v_ooze;
t21=int_v_oo2zeta34*t20;
t20=t21*(-1);
t21=t20*int_v_list003[0];
t22=int_v_oo2zeta34*int_v_list002[0];
t23=t22+t21;
t21=t5*t16;
t22=t21+t23;
t21=t7*t9;
t24=t21+t22;
t21=t1*t24;
t22=t21+t19;
t19=int_v_zeta34*t12;
t12=int_v_oo2zeta12*t19;
t19=(-1)*t12;
t12=t19*t22;
t21=t12+t18;
t12=t14*t13;
t18=t20*int_v_list002[0];
t25=int_v_oo2zeta34*int_v_list001[0];
t26=t25+t18;
t18=t5*t9;
t25=t18+t26;
t18=t7*t13;
t27=t18+t25;
t18=t1*t27;
t25=t18+t12;
t12=int_v_oo2zeta12*2;
t18=t12*t25;
t28=t18+t21;
t18=t14*t15;
t21=t6*t24;
t29=t21+t18;
t18=int_v_oo2zeta12*t27;
t30=t18+t29;
t29=t14*t16;
t31=t20*int_v_list004[0];
t20=int_v_oo2zeta34*int_v_list003[0];
t32=t20+t31;
double*restrictxx int_v_list005=int_v_list00[5];
t20=t5*int_v_list005[0];
t31=t7*int_v_list004[0];
t33=t31+t20;
t20=t5*t33;
t5=t20+t32;
t20=t7*t16;
t7=t20+t5;
t5=t1*t7;
t20=t5+t29;
t5=t1*t20;
t29=t5+t30;
t5=t1*t29;
t30=t5+t28;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list32=int_v_list3[2];
double*restrictxx int_v_list320=int_v_list32[0];
int_v_list320[59]=t30;
t5=int_v_W2-int_v_p342;
t28=t5*int_v_list003[0];
t31=int_v_p342-int_v_r32;
t34=t31*int_v_list002[0];
t35=t34+t28;
t28=t6*t35;
t34=t5*int_v_list002[0];
t36=t31*int_v_list001[0];
t37=t36+t34;
t34=int_v_oo2zeta12*t37;
t36=t34+t28;
t38=t5*int_v_list004[0];
t39=t31*int_v_list003[0];
t40=t39+t38;
t38=t1*t40;
t39=t1*t38;
t41=t39+t36;
t39=t3*t41;
t42=t3*t35;
t43=t5*t16;
t44=t31*t9;
t45=t44+t43;
t43=t1*t45;
t44=t43+t42;
t43=t19*t44;
t46=t43+t39;
t43=t3*t37;
t47=t5*t9;
t48=t31*t13;
t49=t48+t47;
t47=t1*t49;
t48=t47+t43;
t47=t12*t48;
t50=t47+t46;
t46=t3*t38;
t47=t6*t45;
t51=t47+t46;
t52=int_v_oo2zeta12*t49;
t53=t52+t51;
t51=t3*t40;
t54=t5*t33;
t55=t31*t16;
t56=t55+t54;
t54=t1*t56;
t55=t54+t51;
t54=t1*t55;
t57=t54+t53;
t53=t1*t57;
t54=t53+t50;
int_v_list320[58]=t54;
t50=int_v_W1-int_v_p341;
t53=t50*int_v_list003[0];
t58=int_v_p341-int_v_r31;
t59=t58*int_v_list002[0];
t60=t59+t53;
t53=t6*t60;
t59=t50*int_v_list002[0];
t61=t58*int_v_list001[0];
t62=t61+t59;
t59=int_v_oo2zeta12*t62;
t61=t59+t53;
t63=t50*int_v_list004[0];
t64=t58*int_v_list003[0];
t65=t64+t63;
t63=t1*t65;
t64=t1*t63;
t66=t64+t61;
t64=t3*t66;
t67=t3*t60;
t68=t50*t16;
t69=t58*t9;
t70=t69+t68;
t68=t1*t70;
t69=t68+t67;
t68=t19*t69;
t71=t68+t64;
t68=t3*t62;
t72=t50*t9;
t73=t58*t13;
t74=t73+t72;
t72=t1*t74;
t73=t72+t68;
t72=t12*t73;
t75=t72+t71;
t71=t3*t63;
t72=t6*t70;
t76=t72+t71;
t77=int_v_oo2zeta12*t74;
t78=t77+t76;
t76=t3*t65;
t79=t50*t33;
t33=t58*t16;
t80=t33+t79;
t33=t1*t80;
t79=t33+t76;
t33=t1*t79;
t81=t33+t78;
t33=t1*t81;
t78=t33+t75;
int_v_list320[57]=t78;
t33=t5*t40;
t75=t23+t33;
t33=t31*t35;
t82=t33+t75;
t33=t1*t82;
t75=t19*t33;
t83=t5*t35;
t84=t26+t83;
t83=t31*t37;
t85=t83+t84;
t83=t1*t85;
t84=t12*t83;
t86=t84+t75;
t75=t6*t82;
t84=int_v_oo2zeta12*t85;
t87=t84+t75;
t88=t5*int_v_list005[0];
t89=t31*int_v_list004[0];
t90=t89+t88;
t88=t5*t90;
t89=t32+t88;
t88=t31*t40;
t90=t88+t89;
t88=t1*t90;
t89=t1*t88;
t91=t89+t87;
t89=t1*t91;
t92=t89+t86;
int_v_list320[56]=t92;
t86=t5*t65;
t89=t31*t60;
t93=t89+t86;
t86=t1*t93;
t89=t19*t86;
t94=t5*t60;
t95=t31*t62;
t96=t95+t94;
t94=t1*t96;
t95=t12*t94;
t97=t95+t89;
t89=t6*t93;
t95=int_v_oo2zeta12*t96;
t98=t95+t89;
t99=t50*int_v_list005[0];
t100=t58*int_v_list004[0];
t101=t100+t99;
t99=t5*t101;
t5=t31*t65;
t31=t5+t99;
t5=t1*t31;
t99=t1*t5;
t100=t99+t98;
t98=t1*t100;
t99=t98+t97;
int_v_list320[55]=t99;
t97=t50*t65;
t98=t23+t97;
t23=t58*t60;
t97=t23+t98;
t23=t1*t97;
t98=t19*t23;
t102=t50*t60;
t103=t26+t102;
t26=t58*t62;
t102=t26+t103;
t26=t1*t102;
t103=t12*t26;
t104=t103+t98;
t98=t6*t97;
t103=int_v_oo2zeta12*t102;
t105=t103+t98;
t106=t50*t101;
t50=t32+t106;
t32=t58*t65;
t58=t32+t50;
t32=t1*t58;
t50=t1*t32;
t101=t50+t105;
t50=t1*t101;
t106=t50+t104;
int_v_list320[54]=t106;
t50=int_v_W2-int_v_p122;
t104=t50*t29;
int_v_list320[53]=t104;
t107=t3*t17;
t108=t50*t57;
t109=t108+t107;
int_v_list320[52]=t109;
t108=t50*t81;
int_v_list320[51]=t108;
t110=t14*t41;
t111=t50*t91;
t112=t111+t110;
int_v_list320[50]=t112;
t110=t50*t100;
t111=t64+t110;
int_v_list320[49]=t111;
t64=t50*t101;
int_v_list320[48]=t64;
t110=int_v_W1-int_v_p121;
t113=t29*t110;
int_v_list320[47]=t113;
t29=t110*t57;
int_v_list320[46]=t29;
t57=t110*t81;
t81=t107+t57;
int_v_list320[45]=t81;
t57=t110*t91;
int_v_list320[44]=t57;
t91=t110*t100;
t100=t39+t91;
int_v_list320[43]=t100;
t39=t14*t66;
t91=t110*t101;
t101=t91+t39;
int_v_list320[42]=t101;
t39=t6*t22;
t22=int_v_oo2zeta12*t25;
t25=t22+t39;
t22=t50*t20;
t39=t50*t22;
t22=t39+t25;
int_v_list320[41]=t22;
t39=t50*t15;
t91=t3*t39;
t107=t6*t44;
t44=t107+t91;
t91=int_v_oo2zeta12*t48;
t48=t91+t44;
t44=t3*t15;
t114=t50*t55;
t115=t114+t44;
t114=t50*t115;
t115=t114+t48;
int_v_list320[40]=t115;
t48=t6*t69;
t69=int_v_oo2zeta12*t73;
t73=t69+t48;
t114=t50*t79;
t116=t50*t114;
t114=t116+t73;
int_v_list320[39]=t114;
t73=t50*t38;
t116=t4+t73;
t73=t14*t116;
t117=t6*t33;
t33=t117+t73;
t73=int_v_oo2zeta12*t83;
t83=t73+t33;
t33=t14*t38;
t118=t50*t88;
t119=t118+t33;
t33=t50*t119;
t118=t33+t83;
int_v_list320[38]=t118;
t33=t50*t63;
t83=t3*t33;
t119=t6*t86;
t86=t119+t83;
t83=int_v_oo2zeta12*t94;
t94=t83+t86;
t86=t50*t5;
t120=t71+t86;
t71=t50*t120;
t86=t71+t94;
int_v_list320[37]=t86;
t71=t6*t23;
t23=int_v_oo2zeta12*t26;
t26=t23+t71;
t94=t50*t32;
t120=t50*t94;
t94=t120+t26;
int_v_list320[36]=t94;
t26=t110*t20;
t20=t50*t26;
int_v_list320[35]=t20;
t120=t110*t15;
t15=t3*t120;
t121=t110*t55;
t55=t50*t121;
t122=t55+t15;
int_v_list320[34]=t122;
t55=t110*t79;
t79=t44+t55;
t44=t50*t79;
int_v_list320[33]=t44;
t55=t110*t38;
t38=t14*t55;
t123=t110*t88;
t88=t50*t123;
t124=t88+t38;
int_v_list320[32]=t124;
t38=t110*t63;
t88=t4+t38;
t4=t3*t88;
t38=t110*t5;
t5=t46+t38;
t38=t50*t5;
t46=t38+t4;
int_v_list320[31]=t46;
t4=t14*t63;
t38=t110*t32;
t32=t38+t4;
t4=t50*t32;
int_v_list320[30]=t4;
t38=t110*t26;
t26=t25+t38;
int_v_list320[29]=t26;
t25=t91+t107;
t38=t110*t121;
t63=t38+t25;
int_v_list320[28]=t63;
t25=t48+t15;
t15=t69+t25;
t25=t110*t79;
t38=t25+t15;
int_v_list320[27]=t38;
t15=t73+t117;
t25=t110*t123;
t48=t25+t15;
int_v_list320[26]=t48;
t15=t3*t55;
t25=t119+t15;
t15=t83+t25;
t25=t110*t5;
t5=t25+t15;
int_v_list320[25]=t5;
t15=t14*t88;
t25=t71+t15;
t15=t23+t25;
t23=t110*t32;
t25=t23+t15;
int_v_list320[24]=t25;
t15=t50*t24;
t23=t19*t15;
t15=t50*t27;
t32=t12*t15;
t15=t32+t23;
t23=t18+t21;
t18=t50*t7;
t21=t50*t18;
t18=t21+t23;
t21=t50*t18;
t18=t21+t15;
int_v_list320[23]=t18;
t15=t50*t45;
t21=t3*t9;
t32=t21+t15;
t15=t19*t32;
t32=t11+t8;
t8=t50*t16;
t11=t50*t8;
t69=t11+t32;
t11=t3*t69;
t71=t11+t15;
t11=t50*t49;
t15=t3*t13;
t73=t15+t11;
t11=t12*t73;
t73=t11+t71;
t11=t3*t8;
t8=t47+t11;
t11=t52+t8;
t8=t50*t56;
t71=t3*t16;
t79=t71+t8;
t8=t50*t79;
t79=t8+t11;
t8=t50*t79;
t11=t8+t73;
int_v_list320[22]=t11;
t8=t50*t70;
t73=t19*t8;
t8=t50*t74;
t79=t12*t8;
t8=t79+t73;
t73=t77+t72;
t79=t50*t80;
t83=t50*t79;
t79=t83+t73;
t73=t50*t79;
t79=t73+t8;
int_v_list320[21]=t79;
t8=t50*int_v_list003[0];
t73=t3*t8;
t83=t28+t73;
t28=t34+t83;
t34=t50*t40;
t73=t10+t34;
t34=t50*t73;
t83=t34+t28;
t28=t14*t83;
t34=t14*t35;
t91=t50*t82;
t107=t91+t34;
t34=t19*t107;
t91=t34+t28;
t28=t14*t37;
t34=t50*t85;
t107=t34+t28;
t28=t12*t107;
t34=t28+t91;
t28=t14*t73;
t73=t75+t28;
t28=t84+t73;
t73=t14*t40;
t75=t50*t90;
t84=t75+t73;
t73=t50*t84;
t75=t73+t28;
t28=t50*t75;
t73=t28+t34;
int_v_list320[20]=t73;
t28=t50*t65;
t34=t50*t28;
t75=t61+t34;
t34=t3*t75;
t61=t50*t93;
t84=t67+t61;
t61=t19*t84;
t67=t61+t34;
t34=t50*t96;
t61=t68+t34;
t34=t12*t61;
t61=t34+t67;
t34=t3*t28;
t28=t89+t34;
t34=t95+t28;
t28=t50*t31;
t67=t76+t28;
t28=t50*t67;
t67=t28+t34;
t28=t50*t67;
t34=t28+t61;
int_v_list320[19]=t34;
t28=t50*t97;
t61=t19*t28;
t28=t50*t102;
t67=t12*t28;
t28=t67+t61;
t61=t50*t58;
t67=t50*t61;
t61=t105+t67;
t67=t50*t61;
t61=t67+t28;
int_v_list320[18]=t61;
t28=t110*t24;
t24=t6*t28;
t67=t110*t27;
t27=int_v_oo2zeta12*t67;
t68=t27+t24;
t24=t110*t7;
t7=t50*t24;
t27=t50*t7;
t7=t27+t68;
int_v_list320[17]=t7;
t27=t110*t45;
t45=t6*t27;
t68=t110*t16;
t16=t50*t68;
t76=t3*t16;
t84=t76+t45;
t45=t110*t49;
t49=int_v_oo2zeta12*t45;
t76=t49+t84;
t49=t110*t56;
t56=t50*t49;
t84=t3*t68;
t91=t84+t56;
t56=t50*t91;
t91=t56+t76;
int_v_list320[16]=t91;
t56=t110*t70;
t70=t21+t56;
t21=t6*t70;
t56=t110*t74;
t74=t15+t56;
t15=int_v_oo2zeta12*t74;
t56=t15+t21;
t15=t110*t80;
t21=t71+t15;
t15=t50*t21;
t71=t50*t15;
t15=t71+t56;
int_v_list320[15]=t15;
t56=t110*t40;
t40=t50*t56;
t71=t110*int_v_list003[0];
t76=t3*t71;
t80=t76+t40;
t40=t14*t80;
t105=t110*t82;
t82=t6*t105;
t107=t82+t40;
t40=t110*t85;
t82=int_v_oo2zeta12*t40;
t85=t82+t107;
t82=t14*t56;
t107=t110*t90;
t90=t50*t107;
t117=t90+t82;
t82=t50*t117;
t90=t82+t85;
int_v_list320[14]=t90;
t82=t110*t65;
t85=t10+t82;
t10=t50*t85;
t82=t3*t10;
t117=t110*t93;
t93=t42+t117;
t42=t6*t93;
t117=t42+t82;
t42=t110*t96;
t82=t43+t42;
t42=int_v_oo2zeta12*t82;
t43=t42+t117;
t42=t3*t85;
t96=t110*t31;
t31=t51+t96;
t51=t50*t31;
t96=t51+t42;
t42=t50*t96;
t51=t42+t43;
int_v_list320[13]=t51;
t42=t14*t60;
t43=t110*t97;
t96=t43+t42;
t42=t6*t96;
t43=t14*t62;
t97=t110*t102;
t102=t97+t43;
t43=int_v_oo2zeta12*t102;
t97=t43+t42;
t42=t14*t65;
t43=t110*t58;
t58=t43+t42;
t42=t50*t58;
t43=t50*t42;
t42=t43+t97;
int_v_list320[12]=t42;
t43=t110*t24;
t24=t23+t43;
t23=t50*t24;
int_v_list320[11]=t23;
t43=t52+t47;
t47=t110*t49;
t49=t47+t43;
t43=t50*t49;
t47=t110*t68;
t52=t32+t47;
t32=t3*t52;
t47=t32+t43;
int_v_list320[10]=t47;
t43=t72+t84;
t65=t77+t43;
t43=t110*t21;
t21=t43+t65;
t43=t50*t21;
int_v_list320[9]=t43;
t65=t110*t56;
t68=t36+t65;
t36=t14*t68;
t65=t110*t107;
t72=t87+t65;
t65=t50*t72;
t77=t65+t36;
int_v_list320[8]=t77;
t36=t53+t76;
t53=t59+t36;
t36=t110*t85;
t59=t36+t53;
t36=t3*t59;
t53=t3*t56;
t56=t89+t53;
t53=t95+t56;
t56=t110*t31;
t31=t56+t53;
t53=t50*t31;
t56=t53+t36;
int_v_list320[7]=t56;
t36=t14*t85;
t53=t98+t36;
t36=t103+t53;
t53=t110*t58;
t58=t53+t36;
t36=t50*t58;
int_v_list320[6]=t36;
t53=t19*t28;
t28=t12*t67;
t65=t28+t53;
t28=t110*t24;
t24=t28+t65;
int_v_list320[5]=t24;
t28=t19*t27;
t27=t12*t45;
t45=t27+t28;
t27=t110*t49;
t28=t27+t45;
int_v_list320[4]=t28;
t27=t19*t70;
t45=t32+t27;
t27=t12*t74;
t32=t27+t45;
t27=t110*t21;
t21=t27+t32;
int_v_list320[3]=t21;
t27=t19*t105;
t32=t12*t40;
t40=t32+t27;
t27=t110*t72;
t32=t27+t40;
int_v_list320[2]=t32;
t27=t19*t93;
t40=t3*t68;
t45=t40+t27;
t27=t12*t82;
t40=t27+t45;
t27=t110*t31;
t31=t27+t40;
int_v_list320[1]=t31;
t27=t14*t59;
t14=t19*t96;
t40=t14+t27;
t14=t12*t102;
t27=t14+t40;
t14=t110*t58;
t40=t14+t27;
int_v_list320[0]=t40;
t14=t6*int_v_list002[0];
t27=int_v_oo2zeta12*int_v_list001[0];
t45=t27+t14;
t14=t1*t2;
t27=t14+t45;
t14=t3*t27;
t49=t3*int_v_list002[0];
t53=t1*t9;
t58=t53+t49;
t53=t19*t58;
t65=t53+t14;
t53=t3*int_v_list001[0];
t67=t1*t13;
t70=t67+t53;
t67=t12*t70;
t72=t67+t65;
t65=t1*t17;
t67=t65+t72;
double**restrictxx int_v_list31=int_v_list3[1];
double*restrictxx int_v_list310=int_v_list31[0];
int_v_list310[29]=t67;
t65=t1*t35;
t72=t19*t65;
t74=t1*t37;
t76=t12*t74;
t82=t76+t72;
t72=t1*t41;
t76=t72+t82;
int_v_list310[28]=t76;
t72=t1*t60;
t82=t19*t72;
t84=t1*t62;
t85=t12*t84;
t87=t85+t82;
t82=t1*t66;
t85=t82+t87;
int_v_list310[27]=t85;
t82=t50*t17;
int_v_list310[26]=t82;
t87=t50*t41;
t89=t14+t87;
int_v_list310[25]=t89;
t87=t50*t66;
int_v_list310[24]=t87;
t93=t110*t17;
int_v_list310[23]=t93;
t17=t110*t41;
int_v_list310[22]=t17;
t41=t110*t66;
t66=t14+t41;
int_v_list310[21]=t66;
t14=t6*t58;
t41=int_v_oo2zeta12*t70;
t58=t41+t14;
t14=t50*t39;
t39=t14+t58;
int_v_list310[20]=t39;
t14=t50*t2;
t41=t3*t14;
t70=t6*t65;
t65=t70+t41;
t41=int_v_oo2zeta12*t74;
t74=t41+t65;
t65=t50*t116;
t95=t65+t74;
int_v_list310[19]=t95;
t65=t6*t72;
t72=int_v_oo2zeta12*t84;
t74=t72+t65;
t84=t50*t33;
t33=t84+t74;
int_v_list310[18]=t33;
t74=t50*t120;
int_v_list310[17]=t74;
t84=t110*t2;
t2=t3*t84;
t96=t50*t55;
t97=t96+t2;
int_v_list310[16]=t97;
t96=t50*t88;
int_v_list310[15]=t96;
t98=t110*t120;
t102=t58+t98;
int_v_list310[14]=t102;
t58=t41+t70;
t41=t110*t55;
t55=t41+t58;
int_v_list310[13]=t55;
t41=t65+t2;
t2=t72+t41;
t41=t110*t88;
t58=t41+t2;
int_v_list310[12]=t58;
t2=t50*t9;
t41=t19*t2;
t2=t50*t13;
t65=t12*t2;
t2=t65+t41;
t41=t50*t69;
t65=t41+t2;
int_v_list310[11]=t65;
t2=t50*t35;
t41=t49+t2;
t2=t19*t41;
t41=t50*t8;
t8=t45+t41;
t41=t3*t8;
t69=t41+t2;
t2=t50*t37;
t41=t53+t2;
t2=t12*t41;
t41=t2+t69;
t2=t50*t83;
t69=t2+t41;
int_v_list310[10]=t69;
t2=t50*t60;
t41=t19*t2;
t2=t50*t62;
t70=t12*t2;
t2=t70+t41;
t41=t50*t75;
t70=t41+t2;
int_v_list310[9]=t70;
t2=t110*t9;
t9=t6*t2;
t41=t110*t13;
t13=int_v_oo2zeta12*t41;
t72=t13+t9;
t9=t50*t16;
t13=t9+t72;
int_v_list310[8]=t13;
t9=t110*t35;
t16=t6*t9;
t35=t50*t71;
t72=t3*t35;
t75=t72+t16;
t16=t110*t37;
t37=int_v_oo2zeta12*t16;
t72=t37+t75;
t37=t50*t80;
t75=t37+t72;
int_v_list310[7]=t75;
t37=t110*t60;
t60=t49+t37;
t37=t6*t60;
t49=t110*t62;
t62=t53+t49;
t49=int_v_oo2zeta12*t62;
t53=t49+t37;
t37=t50*t10;
t10=t37+t53;
int_v_list310[6]=t10;
t37=t50*t52;
int_v_list310[5]=t37;
t49=t50*t68;
t53=t110*t71;
t71=t45+t53;
t45=t3*t71;
t3=t45+t49;
int_v_list310[4]=t3;
t49=t50*t59;
int_v_list310[3]=t49;
t53=t19*t2;
t2=t12*t41;
t41=t2+t53;
t2=t110*t52;
t52=t2+t41;
int_v_list310[2]=t52;
t2=t19*t9;
t9=t12*t16;
t16=t9+t2;
t2=t110*t68;
t9=t2+t16;
int_v_list310[1]=t9;
t2=t19*t60;
t16=t45+t2;
t2=t12*t62;
t41=t2+t16;
t2=t110*t59;
t16=t2+t41;
int_v_list310[0]=t16;
t2=t1*int_v_list002[0];
t41=t19*t2;
t45=t1*int_v_list001[0];
t53=t12*t45;
t59=t53+t41;
t41=t1*t27;
t1=t41+t59;
double**restrictxx int_v_list30=int_v_list3[0];
double*restrictxx int_v_list300=int_v_list30[0];
int_v_list300[9]=t1;
t41=t50*t27;
int_v_list300[8]=t41;
t53=t110*t27;
int_v_list300[7]=t53;
t27=t6*t2;
t2=int_v_oo2zeta12*t45;
t45=t2+t27;
t2=t50*t14;
t14=t2+t45;
int_v_list300[6]=t14;
t2=t50*t84;
int_v_list300[5]=t2;
t27=t110*t84;
t59=t45+t27;
int_v_list300[4]=t59;
t27=t50*int_v_list002[0];
t45=t19*t27;
t27=t50*int_v_list001[0];
t60=t12*t27;
t27=t60+t45;
t45=t50*t8;
t8=t45+t27;
int_v_list300[3]=t8;
t27=t110*int_v_list002[0];
t45=t6*t27;
t6=t110*int_v_list001[0];
t60=int_v_oo2zeta12*t6;
t62=t60+t45;
t45=t50*t35;
t35=t45+t62;
int_v_list300[2]=t35;
t45=t50*t71;
int_v_list300[1]=t45;
t50=t19*t27;
t19=t12*t6;
t6=t19+t50;
t12=t110*t71;
t19=t12+t6;
int_v_list300[0]=t19;
return 1;}
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i3311.cc������������������������������������������������������0000644�0013352�0000144�00000022537�07713556646�020140� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i3311(){
/* the cost is 531 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
t1=int_v_zeta34*int_v_ooze;
t2=int_v_oo2zeta12*t1;
t1=(-1)*t2;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t3=int_v_oo2zeta12*int_v_list001[0];
t4=t3+t2;
t2=int_v_W0-int_v_p120;
double*restrictxx int_v_list003=int_v_list00[3];
t3=t2*int_v_list003[0];
t5=int_v_p120-int_v_r10;
t6=t5*int_v_list002[0];
t7=t6+t3;
t3=t2*t7;
t6=t3+t4;
t3=t2*int_v_list002[0];
t8=t5*int_v_list001[0];
t9=t8+t3;
t3=t5*t9;
t8=t3+t6;
t3=0.5*int_v_ooze;
t6=t3*t8;
t8=t3*int_v_list002[0];
t10=int_v_W0-int_v_p340;
t11=t10*int_v_list003[0];
t12=int_v_p340-int_v_r30;
t13=t12*int_v_list002[0];
t14=t13+t11;
t11=t2*t14;
t13=t11+t8;
t11=t10*int_v_list002[0];
t15=t12*int_v_list001[0];
t16=t15+t11;
t11=t5*t16;
t15=t11+t13;
t11=2*int_v_ooze;
t13=int_v_zeta34*t11;
t11=int_v_oo2zeta12*t13;
t13=(-1)*t11;
t11=t13*t15;
t17=t11+t6;
t11=t3*int_v_list001[0];
t18=t2*t16;
t19=t18+t11;
t18=t10*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t20=t12*int_v_list000[0];
t21=t20+t18;
t18=t5*t21;
t20=t18+t19;
t18=int_v_oo2zeta12*2;
t19=t18*t20;
t22=t19+t17;
t17=t3*t7;
t19=t1*t14;
t23=t19+t17;
t24=int_v_oo2zeta12*t16;
t25=t24+t23;
t23=t3*int_v_list003[0];
double*restrictxx int_v_list004=int_v_list00[4];
t26=t10*int_v_list004[0];
t10=t12*int_v_list003[0];
t12=t10+t26;
t10=t2*t12;
t26=t10+t23;
t10=t5*t14;
t27=t10+t26;
t10=t2*t27;
t26=t10+t25;
t10=t5*t15;
t25=t10+t26;
t10=t2*t25;
t26=t10+t22;
t10=t3*t9;
t22=t1*t16;
t28=t22+t10;
t29=int_v_oo2zeta12*t21;
t30=t29+t28;
t28=t2*t15;
t31=t28+t30;
t28=t5*t20;
t30=t28+t31;
t28=t5*t30;
t31=t28+t26;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list31=int_v_list3[1];
double*restrictxx int_v_list310=int_v_list31[0];
int_v_list310[29]=t31;
t26=int_v_W2-int_v_p342;
t28=t26*int_v_list003[0];
t32=int_v_p342-int_v_r32;
t33=t32*int_v_list002[0];
t34=t33+t28;
t28=t2*t34;
t33=t26*int_v_list002[0];
t35=t32*int_v_list001[0];
t36=t35+t33;
t33=t5*t36;
t35=t33+t28;
t28=t13*t35;
t33=t2*t36;
t37=t26*int_v_list001[0];
t38=t32*int_v_list000[0];
t39=t38+t37;
t37=t5*t39;
t38=t37+t33;
t33=t18*t38;
t37=t33+t28;
t28=t1*t34;
t33=int_v_oo2zeta12*t36;
t40=t33+t28;
t41=t26*int_v_list004[0];
t26=t32*int_v_list003[0];
t32=t26+t41;
t26=t2*t32;
t41=t5*t34;
t42=t41+t26;
t26=t2*t42;
t41=t26+t40;
t26=t5*t35;
t43=t26+t41;
t26=t2*t43;
t41=t26+t37;
t26=t1*t36;
t37=int_v_oo2zeta12*t39;
t44=t37+t26;
t45=t2*t35;
t46=t45+t44;
t45=t5*t38;
t47=t45+t46;
t45=t5*t47;
t46=t45+t41;
int_v_list310[28]=t46;
t41=int_v_W1-int_v_p341;
t45=t41*int_v_list003[0];
t48=int_v_p341-int_v_r31;
t49=t48*int_v_list002[0];
t50=t49+t45;
t45=t2*t50;
t49=t41*int_v_list002[0];
t51=t48*int_v_list001[0];
t52=t51+t49;
t49=t5*t52;
t51=t49+t45;
t45=t13*t51;
t49=t2*t52;
t53=t41*int_v_list001[0];
t54=t48*int_v_list000[0];
t55=t54+t53;
t53=t5*t55;
t54=t53+t49;
t49=t18*t54;
t53=t49+t45;
t45=t1*t50;
t49=int_v_oo2zeta12*t52;
t56=t49+t45;
t57=t41*int_v_list004[0];
t41=t48*int_v_list003[0];
t48=t41+t57;
t41=t2*t48;
t57=t5*t50;
t58=t57+t41;
t41=t2*t58;
t57=t41+t56;
t41=t5*t51;
t59=t41+t57;
t41=t2*t59;
t57=t41+t53;
t41=t1*t52;
t53=int_v_oo2zeta12*t55;
t60=t53+t41;
t61=t2*t51;
t2=t61+t60;
t61=t5*t54;
t62=t61+t2;
t2=t5*t62;
t5=t2+t57;
int_v_list310[27]=t5;
t2=int_v_W2-int_v_p122;
t57=t2*t25;
t61=int_v_p122-int_v_r12;
t63=t61*t30;
t64=t63+t57;
int_v_list310[26]=t64;
t57=t2*t43;
t63=t6+t57;
t57=t61*t47;
t65=t57+t63;
int_v_list310[25]=t65;
t57=t2*t59;
t63=t61*t62;
t66=t63+t57;
int_v_list310[24]=t66;
t57=int_v_W1-int_v_p121;
t63=t25*t57;
t25=int_v_p121-int_v_r11;
t67=t30*t25;
t30=t67+t63;
int_v_list310[23]=t30;
t63=t57*t43;
t43=t25*t47;
t47=t43+t63;
int_v_list310[22]=t47;
t43=t57*t59;
t59=t6+t43;
t6=t25*t62;
t43=t6+t59;
int_v_list310[21]=t43;
t6=t1*t15;
t59=int_v_oo2zeta12*t20;
t62=t59+t6;
t6=t2*t27;
t59=t61*t15;
t63=t59+t6;
t6=t2*t63;
t59=t6+t62;
t6=t2*t15;
t63=t61*t20;
t67=t63+t6;
t6=t61*t67;
t63=t6+t59;
int_v_list310[20]=t63;
t6=t2*t7;
t59=t61*t9;
t67=t59+t6;
t6=t3*t67;
t59=t1*t35;
t67=t59+t6;
t6=int_v_oo2zeta12*t38;
t68=t6+t67;
t67=t2*t42;
t69=t17+t67;
t67=t61*t35;
t70=t67+t69;
t67=t2*t70;
t69=t67+t68;
t67=t2*t35;
t68=t10+t67;
t67=t61*t38;
t70=t67+t68;
t67=t61*t70;
t68=t67+t69;
int_v_list310[19]=t68;
t67=t1*t51;
t69=int_v_oo2zeta12*t54;
t70=t69+t67;
t71=t2*t58;
t72=t61*t51;
t73=t72+t71;
t71=t2*t73;
t72=t71+t70;
t70=t2*t51;
t71=t61*t54;
t73=t71+t70;
t70=t61*t73;
t71=t70+t72;
int_v_list310[18]=t71;
t70=t57*t27;
t27=t25*t15;
t72=t27+t70;
t27=t2*t72;
t70=t57*t15;
t15=t25*t20;
t20=t15+t70;
t15=t61*t20;
t70=t15+t27;
int_v_list310[17]=t70;
t15=t57*t7;
t7=t25*t9;
t9=t7+t15;
t7=t3*t9;
t9=t57*t42;
t15=t25*t35;
t27=t15+t9;
t9=t2*t27;
t15=t9+t7;
t9=t57*t35;
t35=t25*t38;
t38=t35+t9;
t9=t61*t38;
t35=t9+t15;
int_v_list310[16]=t35;
t9=t57*t58;
t15=t17+t9;
t9=t25*t51;
t17=t9+t15;
t9=t2*t17;
t15=t57*t51;
t42=t10+t15;
t10=t25*t54;
t15=t10+t42;
t10=t61*t15;
t42=t10+t9;
int_v_list310[15]=t42;
t9=t57*t72;
t10=t62+t9;
t9=t25*t20;
t20=t9+t10;
int_v_list310[14]=t20;
t9=t6+t59;
t6=t57*t27;
t10=t6+t9;
t6=t25*t38;
t9=t6+t10;
int_v_list310[13]=t9;
t6=t67+t7;
t7=t69+t6;
t6=t57*t17;
t10=t6+t7;
t6=t25*t15;
t7=t6+t10;
int_v_list310[12]=t7;
t6=t2*t14;
t10=t61*t16;
t15=t10+t6;
t6=t13*t15;
t10=t2*t16;
t17=t61*t21;
t27=t17+t10;
t10=t18*t27;
t17=t10+t6;
t6=t24+t19;
t10=t2*t12;
t19=t61*t14;
t24=t19+t10;
t10=t2*t24;
t19=t10+t6;
t10=t61*t15;
t24=t10+t19;
t10=t2*t24;
t19=t10+t17;
t10=t29+t22;
t17=t2*t15;
t15=t17+t10;
t17=t61*t27;
t22=t17+t15;
t15=t61*t22;
t17=t15+t19;
int_v_list310[11]=t17;
t15=t2*t34;
t19=t8+t15;
t15=t61*t36;
t22=t15+t19;
t15=t13*t22;
t19=t2*int_v_list003[0];
t24=t61*int_v_list002[0];
t27=t24+t19;
t19=t2*t27;
t24=t4+t19;
t19=t2*int_v_list002[0];
t29=t61*int_v_list001[0];
t38=t29+t19;
t19=t61*t38;
t29=t19+t24;
t19=t3*t29;
t24=t19+t15;
t15=t2*t36;
t19=t11+t15;
t15=t61*t39;
t29=t15+t19;
t15=t18*t29;
t19=t15+t24;
t15=t3*t27;
t24=t28+t15;
t15=t33+t24;
t24=t2*t32;
t27=t23+t24;
t24=t61*t34;
t28=t24+t27;
t24=t2*t28;
t27=t24+t15;
t15=t61*t22;
t24=t15+t27;
t15=t2*t24;
t24=t15+t19;
t15=t3*t38;
t19=t26+t15;
t15=t37+t19;
t19=t2*t22;
t22=t19+t15;
t15=t61*t29;
t19=t15+t22;
t15=t61*t19;
t19=t15+t24;
int_v_list310[10]=t19;
t15=t2*t50;
t22=t61*t52;
t24=t22+t15;
t15=t13*t24;
t22=t2*t52;
t26=t61*t55;
t27=t26+t22;
t22=t18*t27;
t26=t22+t15;
t15=t2*t48;
t22=t61*t50;
t28=t22+t15;
t15=t2*t28;
t22=t56+t15;
t15=t61*t24;
t28=t15+t22;
t15=t2*t28;
t22=t15+t26;
t15=t2*t24;
t24=t60+t15;
t15=t61*t27;
t26=t15+t24;
t15=t61*t26;
t24=t15+t22;
int_v_list310[9]=t24;
t15=t57*t14;
t22=t25*t16;
t26=t22+t15;
t15=t1*t26;
t22=t57*t16;
t16=t25*t21;
t21=t16+t22;
t16=int_v_oo2zeta12*t21;
t22=t16+t15;
t15=t57*t12;
t12=t25*t14;
t14=t12+t15;
t12=t2*t14;
t15=t61*t26;
t16=t15+t12;
t12=t2*t16;
t15=t12+t22;
t12=t2*t26;
t16=t61*t21;
t22=t16+t12;
t12=t61*t22;
t16=t12+t15;
int_v_list310[8]=t16;
t12=t57*t34;
t15=t25*t36;
t22=t15+t12;
t12=t1*t22;
t15=t57*int_v_list003[0];
t27=t25*int_v_list002[0];
t28=t27+t15;
t15=t2*t28;
t27=t57*int_v_list002[0];
t29=t25*int_v_list001[0];
t33=t29+t27;
t27=t61*t33;
t29=t27+t15;
t15=t3*t29;
t27=t15+t12;
t12=t57*t36;
t15=t25*t39;
t29=t15+t12;
t12=int_v_oo2zeta12*t29;
t15=t12+t27;
t12=t57*t32;
t27=t25*t34;
t32=t27+t12;
t12=t2*t32;
t27=t3*t28;
t34=t27+t12;
t12=t61*t22;
t36=t12+t34;
t12=t2*t36;
t34=t12+t15;
t12=t2*t22;
t15=t3*t33;
t36=t15+t12;
t12=t61*t29;
t37=t12+t36;
t12=t61*t37;
t36=t12+t34;
int_v_list310[7]=t36;
t12=t57*t50;
t34=t8+t12;
t8=t25*t52;
t12=t8+t34;
t8=t1*t12;
t1=t57*t52;
t34=t11+t1;
t1=t25*t55;
t11=t1+t34;
t1=int_v_oo2zeta12*t11;
t34=t1+t8;
t1=t57*t48;
t8=t23+t1;
t1=t25*t50;
t23=t1+t8;
t1=t2*t23;
t8=t61*t12;
t37=t8+t1;
t1=t2*t37;
t8=t1+t34;
t1=t2*t12;
t34=t61*t11;
t37=t34+t1;
t1=t61*t37;
t34=t1+t8;
int_v_list310[6]=t34;
t1=t57*t14;
t8=t6+t1;
t1=t25*t26;
t6=t1+t8;
t1=t2*t6;
t8=t57*t26;
t14=t10+t8;
t8=t25*t21;
t10=t8+t14;
t8=t61*t10;
t14=t8+t1;
int_v_list310[5]=t14;
t1=t57*t32;
t8=t40+t1;
t1=t25*t22;
t32=t1+t8;
t1=t2*t32;
t8=t57*t28;
t28=t4+t8;
t4=t25*t33;
t8=t4+t28;
t4=t3*t8;
t3=t4+t1;
t1=t57*t22;
t8=t44+t1;
t1=t25*t29;
t28=t1+t8;
t1=t61*t28;
t8=t1+t3;
int_v_list310[4]=t8;
t1=t45+t27;
t3=t49+t1;
t1=t57*t23;
t23=t1+t3;
t1=t25*t12;
t3=t1+t23;
t1=t2*t3;
t2=t41+t15;
t15=t53+t2;
t2=t57*t12;
t23=t2+t15;
t2=t25*t11;
t15=t2+t23;
t2=t61*t15;
t23=t2+t1;
int_v_list310[3]=t23;
t1=t13*t26;
t2=t18*t21;
t21=t2+t1;
t1=t57*t6;
t2=t1+t21;
t1=t25*t10;
t6=t1+t2;
int_v_list310[2]=t6;
t1=t13*t22;
t2=t18*t29;
t10=t2+t1;
t1=t57*t32;
t2=t1+t10;
t1=t25*t28;
t10=t1+t2;
int_v_list310[1]=t10;
t1=t13*t12;
t2=t4+t1;
t1=t18*t11;
t4=t1+t2;
t1=t57*t3;
t2=t1+t4;
t1=t25*t15;
t3=t1+t2;
int_v_list310[0]=t3;
return 1;}
�����������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i3311AB.cc����������������������������������������������������0000644�0013352�0000144�00000012773�07713556646�020344� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i3311eAB(){
/* the cost is 258 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
t1=int_v_zeta34*int_v_ooze;
t2=int_v_oo2zeta12*t1;
t1=(-1)*t2;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list002=int_v_list00[2];
t2=t1*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t3=int_v_oo2zeta12*int_v_list001[0];
t4=t3+t2;
t2=int_v_W0-int_v_p120;
double*restrictxx int_v_list003=int_v_list00[3];
t3=t2*int_v_list003[0];
t5=t2*t3;
t6=t5+t4;
t5=0.5*int_v_ooze;
t7=t5*t6;
t6=t5*int_v_list002[0];
t8=int_v_W0-int_v_p340;
t9=t8*int_v_list003[0];
t10=int_v_p340-int_v_r30;
t11=t10*int_v_list002[0];
t12=t11+t9;
t9=t2*t12;
t11=t9+t6;
t9=2*int_v_ooze;
t13=int_v_zeta34*t9;
t9=int_v_oo2zeta12*t13;
t13=(-1)*t9;
t9=t13*t11;
t14=t9+t7;
t9=t5*int_v_list001[0];
t15=t8*int_v_list002[0];
t16=t10*int_v_list001[0];
t17=t16+t15;
t15=t2*t17;
t16=t15+t9;
t15=int_v_oo2zeta12*2;
t18=t15*t16;
t19=t18+t14;
t14=t5*t3;
t18=t1*t12;
t20=t18+t14;
t21=int_v_oo2zeta12*t17;
t22=t21+t20;
t20=t5*int_v_list003[0];
double*restrictxx int_v_list004=int_v_list00[4];
t23=t8*int_v_list004[0];
t8=t10*int_v_list003[0];
t10=t8+t23;
t8=t2*t10;
t23=t8+t20;
t8=t2*t23;
t24=t8+t22;
t8=t2*t24;
t22=t8+t19;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list31=int_v_list3[1];
double*restrictxx int_v_list310=int_v_list31[0];
int_v_list310[29]=t22;
t8=int_v_W2-int_v_p342;
t19=t8*int_v_list003[0];
t25=int_v_p342-int_v_r32;
t26=t25*int_v_list002[0];
t27=t26+t19;
t19=t2*t27;
t26=t13*t19;
t28=t8*int_v_list002[0];
t29=t25*int_v_list001[0];
t30=t29+t28;
t28=t2*t30;
t29=t15*t28;
t31=t29+t26;
t26=t1*t27;
t29=int_v_oo2zeta12*t30;
t32=t29+t26;
t33=t8*int_v_list004[0];
t8=t25*int_v_list003[0];
t25=t8+t33;
t8=t2*t25;
t33=t2*t8;
t34=t33+t32;
t33=t2*t34;
t35=t33+t31;
int_v_list310[28]=t35;
t31=int_v_W1-int_v_p341;
t33=t31*int_v_list003[0];
t36=int_v_p341-int_v_r31;
t37=t36*int_v_list002[0];
t38=t37+t33;
t33=t2*t38;
t37=t13*t33;
t39=t31*int_v_list002[0];
t40=t36*int_v_list001[0];
t41=t40+t39;
t39=t2*t41;
t40=t15*t39;
t42=t40+t37;
t37=t1*t38;
t40=int_v_oo2zeta12*t41;
t43=t40+t37;
t44=t31*int_v_list004[0];
t31=t36*int_v_list003[0];
t36=t31+t44;
t31=t2*t36;
t44=t2*t31;
t45=t44+t43;
t44=t2*t45;
t2=t44+t42;
int_v_list310[27]=t2;
t42=int_v_W2-int_v_p122;
t44=t42*t24;
int_v_list310[26]=t44;
t46=t42*t34;
t47=t7+t46;
int_v_list310[25]=t47;
t46=t42*t45;
int_v_list310[24]=t46;
t48=int_v_W1-int_v_p121;
t49=t24*t48;
int_v_list310[23]=t49;
t24=t48*t34;
int_v_list310[22]=t24;
t34=t48*t45;
t45=t7+t34;
int_v_list310[21]=t45;
t7=t1*t11;
t11=int_v_oo2zeta12*t16;
t16=t11+t7;
t7=t42*t23;
t11=t42*t7;
t7=t11+t16;
int_v_list310[20]=t7;
t11=t42*t3;
t34=t5*t11;
t11=t1*t19;
t19=t11+t34;
t34=int_v_oo2zeta12*t28;
t28=t34+t19;
t19=t42*t8;
t50=t14+t19;
t19=t42*t50;
t50=t19+t28;
int_v_list310[19]=t50;
t19=t1*t33;
t28=int_v_oo2zeta12*t39;
t33=t28+t19;
t39=t42*t31;
t51=t42*t39;
t39=t51+t33;
int_v_list310[18]=t39;
t33=t48*t23;
t23=t42*t33;
int_v_list310[17]=t23;
t51=t48*t3;
t3=t5*t51;
t51=t48*t8;
t8=t42*t51;
t52=t8+t3;
int_v_list310[16]=t52;
t8=t48*t31;
t31=t14+t8;
t8=t42*t31;
int_v_list310[15]=t8;
t14=t48*t33;
t33=t16+t14;
int_v_list310[14]=t33;
t14=t34+t11;
t11=t48*t51;
t16=t11+t14;
int_v_list310[13]=t16;
t11=t19+t3;
t3=t28+t11;
t11=t48*t31;
t14=t11+t3;
int_v_list310[12]=t14;
t3=t42*t12;
t11=t13*t3;
t3=t42*t17;
t19=t15*t3;
t3=t19+t11;
t11=t21+t18;
t18=t42*t10;
t19=t42*t18;
t18=t19+t11;
t19=t42*t18;
t18=t19+t3;
int_v_list310[11]=t18;
t3=t42*t27;
t19=t6+t3;
t3=t13*t19;
t19=t42*int_v_list003[0];
t21=t42*t19;
t28=t4+t21;
t21=t5*t28;
t28=t21+t3;
t3=t42*t30;
t21=t9+t3;
t3=t15*t21;
t21=t3+t28;
t3=t5*t19;
t19=t26+t3;
t3=t29+t19;
t19=t42*t25;
t26=t20+t19;
t19=t42*t26;
t26=t19+t3;
t3=t42*t26;
t19=t3+t21;
int_v_list310[10]=t19;
t3=t42*t38;
t21=t13*t3;
t3=t42*t41;
t26=t15*t3;
t3=t26+t21;
t21=t42*t36;
t26=t42*t21;
t21=t43+t26;
t26=t42*t21;
t21=t26+t3;
int_v_list310[9]=t21;
t3=t48*t12;
t12=t1*t3;
t26=t48*t17;
t17=int_v_oo2zeta12*t26;
t28=t17+t12;
t12=t48*t10;
t10=t42*t12;
t17=t42*t10;
t10=t17+t28;
int_v_list310[8]=t10;
t17=t48*t27;
t27=t1*t17;
t28=t48*int_v_list003[0];
t29=t42*t28;
t31=t5*t29;
t29=t31+t27;
t27=t48*t30;
t30=int_v_oo2zeta12*t27;
t31=t30+t29;
t29=t48*t25;
t25=t42*t29;
t30=t5*t28;
t34=t30+t25;
t25=t42*t34;
t34=t25+t31;
int_v_list310[7]=t34;
t25=t48*t38;
t31=t6+t25;
t6=t1*t31;
t1=t48*t41;
t25=t9+t1;
t1=int_v_oo2zeta12*t25;
t9=t1+t6;
t1=t48*t36;
t6=t20+t1;
t1=t42*t6;
t20=t42*t1;
t1=t20+t9;
int_v_list310[6]=t1;
t9=t48*t12;
t12=t11+t9;
t9=t42*t12;
int_v_list310[5]=t9;
t11=t48*t29;
t20=t32+t11;
t11=t42*t20;
t29=t48*t28;
t28=t4+t29;
t4=t5*t28;
t5=t4+t11;
int_v_list310[4]=t5;
t11=t37+t30;
t28=t40+t11;
t11=t48*t6;
t6=t11+t28;
t11=t42*t6;
int_v_list310[3]=t11;
t28=t13*t3;
t3=t15*t26;
t26=t3+t28;
t3=t48*t12;
t12=t3+t26;
int_v_list310[2]=t12;
t3=t13*t17;
t17=t15*t27;
t26=t17+t3;
t3=t48*t20;
t17=t3+t26;
int_v_list310[1]=t17;
t3=t13*t31;
t13=t4+t3;
t3=t15*t25;
t4=t3+t13;
t3=t48*t6;
t6=t3+t4;
int_v_list310[0]=t6;
return 1;}
�����mpqc-2.3.1/src/lib/chemistry/qc/oint3/i3312.cc������������������������������������������������������0000644�0013352�0000144�00000062630�07713556646�020137� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i3312(){
/* the cost is 1494 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
double t125;
double t126;
double t127;
double t128;
double t129;
double t130;
double t131;
double t132;
double t133;
double t134;
double t135;
double t136;
double t137;
double t138;
double t139;
double t140;
double t141;
double t142;
double t143;
double t144;
double t145;
double t146;
double t147;
double t148;
double t149;
double t150;
double t151;
double t152;
double t153;
double t154;
double t155;
double t156;
double t157;
double t158;
double t159;
double t160;
double t161;
double t162;
double t163;
double t164;
double t165;
double t166;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=int_v_p120-int_v_r10;
double*restrictxx int_v_list002=int_v_list00[2];
t4=t3*int_v_list002[0];
t5=t4+t2;
t2=0.5*int_v_ooze;
t4=t2*t5;
t6=int_v_W0-int_v_p340;
t7=t6*int_v_list003[0];
t8=int_v_p340-int_v_r30;
t9=t8*int_v_list002[0];
t10=t9+t7;
t7=int_v_zeta34*int_v_ooze;
t9=int_v_oo2zeta12*t7;
t7=(-1)*t9;
t9=t7*t10;
t11=t9+t4;
t12=t6*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t13=t8*int_v_list001[0];
t14=t13+t12;
t12=int_v_oo2zeta12*t14;
t13=t12+t11;
t11=t2*int_v_list003[0];
double*restrictxx int_v_list004=int_v_list00[4];
t15=t6*int_v_list004[0];
t16=t8*int_v_list003[0];
t17=t16+t15;
t15=t1*t17;
t16=t15+t11;
t15=t3*t10;
t18=t15+t16;
t15=t1*t18;
t16=t15+t13;
t13=t2*int_v_list002[0];
t15=t1*t10;
t19=t15+t13;
t15=t3*t14;
t20=t15+t19;
t15=t3*t20;
t19=t15+t16;
t15=int_v_ooze*2;
t16=0.5*t15;
t21=t16*t19;
t22=t16*t10;
t23=int_v_zeta12*int_v_ooze;
t24=int_v_oo2zeta34*t23;
t23=t24*(-1);
t24=t23*int_v_list003[0];
t25=int_v_oo2zeta34*int_v_list002[0];
t26=t25+t24;
t24=t6*t17;
t25=t24+t26;
t24=t8*t10;
t27=t24+t25;
t24=t1*t27;
t25=t24+t22;
t22=t23*int_v_list002[0];
t24=int_v_oo2zeta34*int_v_list001[0];
t28=t24+t22;
t22=t6*t10;
t24=t22+t28;
t22=t8*t14;
t29=t22+t24;
t22=t3*t29;
t24=t22+t25;
t22=int_v_zeta34*t15;
t15=int_v_oo2zeta12*t22;
t22=(-1)*t15;
t15=t22*t24;
t25=t15+t21;
t15=t16*t14;
t21=t1*t29;
t30=t21+t15;
t15=t23*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t21=int_v_oo2zeta34*int_v_list000[0];
t31=t21+t15;
t15=t6*t14;
t21=t15+t31;
t15=t6*int_v_list001[0];
t32=t8*int_v_list000[0];
t33=t32+t15;
t15=t8*t33;
t32=t15+t21;
t15=t3*t32;
t21=t15+t30;
t15=int_v_oo2zeta12*2;
t30=t15*t21;
t34=t30+t25;
t25=t16*t18;
t30=t7*t27;
t35=t30+t25;
t25=int_v_oo2zeta12*t29;
t36=t25+t35;
t35=t16*t17;
t37=t23*int_v_list004[0];
t23=int_v_oo2zeta34*int_v_list003[0];
t38=t23+t37;
double*restrictxx int_v_list005=int_v_list00[5];
t23=t6*int_v_list005[0];
t37=t8*int_v_list004[0];
t39=t37+t23;
t23=t6*t39;
t6=t23+t38;
t23=t8*t17;
t8=t23+t6;
t6=t1*t8;
t23=t6+t35;
t6=t3*t27;
t35=t6+t23;
t6=t1*t35;
t23=t6+t36;
t6=t3*t24;
t36=t6+t23;
t6=t1*t36;
t23=t6+t34;
t6=t16*t20;
t34=t7*t29;
t37=t34+t6;
t6=int_v_oo2zeta12*t32;
t40=t6+t37;
t37=t1*t24;
t41=t37+t40;
t37=t3*t21;
t40=t37+t41;
t37=t3*t40;
t41=t37+t23;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list32=int_v_list3[2];
double*restrictxx int_v_list320=int_v_list32[0];
int_v_list320[59]=t41;
t23=int_v_W2-int_v_p342;
t37=t23*int_v_list003[0];
t42=int_v_p342-int_v_r32;
t43=t42*int_v_list002[0];
t44=t43+t37;
t37=t7*t44;
t43=t23*int_v_list002[0];
t45=t42*int_v_list001[0];
t46=t45+t43;
t43=int_v_oo2zeta12*t46;
t45=t43+t37;
t47=t23*int_v_list004[0];
t48=t42*int_v_list003[0];
t49=t48+t47;
t47=t1*t49;
t48=t3*t44;
t50=t48+t47;
t47=t1*t50;
t48=t47+t45;
t47=t1*t44;
t51=t3*t46;
t52=t51+t47;
t47=t3*t52;
t51=t47+t48;
t47=t2*t51;
t48=t23*t18;
t53=t42*t20;
t54=t53+t48;
t48=t22*t54;
t53=t48+t47;
t48=t23*t20;
t55=t2*int_v_list001[0];
t56=t1*t14;
t57=t56+t55;
t56=t3*t33;
t58=t56+t57;
t56=t42*t58;
t57=t56+t48;
t48=t15*t57;
t56=t48+t53;
t48=t2*t50;
t53=t23*t17;
t59=t42*t10;
t60=t59+t53;
t53=t7*t60;
t59=t53+t48;
t61=t23*t10;
t62=t42*t14;
t63=t62+t61;
t61=int_v_oo2zeta12*t63;
t62=t61+t59;
t59=t2*t49;
t64=t23*t39;
t65=t42*t17;
t66=t65+t64;
t64=t1*t66;
t65=t64+t59;
t64=t3*t60;
t67=t64+t65;
t64=t1*t67;
t65=t64+t62;
t62=t3*t54;
t64=t62+t65;
t62=t1*t64;
t65=t62+t56;
t56=t23*t19;
t62=t1*int_v_list002[0];
t68=t3*int_v_list001[0];
t69=t68+t62;
t62=t2*t69;
t68=t7*t14;
t70=t68+t62;
t71=int_v_oo2zeta12*t33;
t72=t71+t70;
t70=t1*t20;
t73=t70+t72;
t70=t3*t58;
t72=t70+t73;
t70=t42*t72;
t73=t70+t56;
t56=t3*t73;
t70=t56+t65;
int_v_list320[58]=t70;
t56=int_v_W1-int_v_p341;
t65=t56*int_v_list003[0];
t74=int_v_p341-int_v_r31;
t75=t74*int_v_list002[0];
t76=t75+t65;
t65=t7*t76;
t75=t56*int_v_list002[0];
t77=t74*int_v_list001[0];
t78=t77+t75;
t75=int_v_oo2zeta12*t78;
t77=t75+t65;
t79=t56*int_v_list004[0];
t80=t74*int_v_list003[0];
t81=t80+t79;
t79=t1*t81;
t80=t3*t76;
t82=t80+t79;
t79=t1*t82;
t80=t79+t77;
t79=t1*t76;
t83=t3*t78;
t84=t83+t79;
t79=t3*t84;
t83=t79+t80;
t79=t2*t83;
t80=t56*t18;
t85=t74*t20;
t86=t85+t80;
t80=t22*t86;
t85=t80+t79;
t80=t56*t20;
t87=t74*t58;
t88=t87+t80;
t80=t15*t88;
t87=t80+t85;
t80=t2*t82;
t85=t56*t17;
t89=t74*t10;
t90=t89+t85;
t85=t7*t90;
t89=t85+t80;
t91=t56*t10;
t92=t74*t14;
t93=t92+t91;
t91=int_v_oo2zeta12*t93;
t92=t91+t89;
t89=t2*t81;
t94=t56*t39;
t95=t74*t17;
t96=t95+t94;
t94=t1*t96;
t95=t94+t89;
t89=t3*t90;
t94=t89+t95;
t89=t1*t94;
t95=t89+t92;
t89=t3*t86;
t92=t89+t95;
t89=t1*t92;
t95=t89+t87;
t87=t56*t19;
t89=t74*t72;
t97=t89+t87;
t87=t3*t97;
t89=t87+t95;
int_v_list320[57]=t89;
t87=t23*t49;
t95=t26+t87;
t87=t42*t44;
t98=t87+t95;
t87=t1*t98;
t95=t23*t44;
t99=t28+t95;
t95=t42*t46;
t100=t95+t99;
t95=t3*t100;
t99=t95+t87;
t87=t22*t99;
t95=t1*t100;
t101=t23*t46;
t102=t31+t101;
t101=t23*int_v_list001[0];
t103=t42*int_v_list000[0];
t104=t103+t101;
t101=t42*t104;
t103=t101+t102;
t101=t3*t103;
t102=t101+t95;
t95=t15*t102;
t101=t95+t87;
t87=t7*t98;
t95=int_v_oo2zeta12*t100;
t105=t95+t87;
t106=t23*int_v_list005[0];
t107=t42*int_v_list004[0];
t108=t107+t106;
t106=t23*t108;
t107=t38+t106;
t106=t42*t49;
t108=t106+t107;
t106=t1*t108;
t107=t3*t98;
t109=t107+t106;
t106=t1*t109;
t107=t106+t105;
t106=t3*t99;
t110=t106+t107;
t106=t1*t110;
t107=t106+t101;
t101=t7*t100;
t106=int_v_oo2zeta12*t103;
t111=t106+t101;
t112=t1*t99;
t113=t112+t111;
t112=t3*t102;
t114=t112+t113;
t112=t3*t114;
t113=t112+t107;
int_v_list320[56]=t113;
t107=t23*t81;
t112=t42*t76;
t115=t112+t107;
t107=t1*t115;
t112=t23*t76;
t116=t42*t78;
t117=t116+t112;
t112=t3*t117;
t116=t112+t107;
t107=t22*t116;
t112=t23*t84;
t118=t1*t78;
t119=t56*int_v_list001[0];
t120=t74*int_v_list000[0];
t121=t120+t119;
t119=t3*t121;
t120=t119+t118;
t118=t42*t120;
t119=t118+t112;
t112=t15*t119;
t118=t112+t107;
t107=t7*t115;
t112=int_v_oo2zeta12*t117;
t117=t112+t107;
t122=t56*int_v_list005[0];
t123=t74*int_v_list004[0];
t124=t123+t122;
t122=t23*t124;
t123=t42*t81;
t125=t123+t122;
t122=t1*t125;
t123=t3*t115;
t126=t123+t122;
t122=t1*t126;
t123=t122+t117;
t117=t3*t116;
t122=t117+t123;
t117=t1*t122;
t123=t117+t118;
t117=t23*t83;
t118=t7*t78;
t127=int_v_oo2zeta12*t121;
t128=t127+t118;
t129=t1*t84;
t130=t129+t128;
t129=t3*t120;
t131=t129+t130;
t129=t42*t131;
t130=t129+t117;
t117=t3*t130;
t129=t117+t123;
int_v_list320[55]=t129;
t117=t56*t81;
t123=t26+t117;
t26=t74*t76;
t117=t26+t123;
t26=t1*t117;
t123=t56*t76;
t132=t28+t123;
t28=t74*t78;
t123=t28+t132;
t28=t3*t123;
t132=t28+t26;
t26=t22*t132;
t28=t1*t123;
t133=t56*t78;
t134=t31+t133;
t31=t74*t121;
t133=t31+t134;
t31=t3*t133;
t134=t31+t28;
t28=t15*t134;
t31=t28+t26;
t26=t7*t117;
t28=int_v_oo2zeta12*t123;
t135=t28+t26;
t136=t56*t124;
t137=t38+t136;
t38=t74*t81;
t136=t38+t137;
t38=t1*t136;
t137=t3*t117;
t138=t137+t38;
t38=t1*t138;
t137=t38+t135;
t38=t3*t132;
t139=t38+t137;
t38=t1*t139;
t137=t38+t31;
t31=t7*t123;
t38=int_v_oo2zeta12*t133;
t140=t38+t31;
t141=t1*t132;
t142=t141+t140;
t141=t3*t134;
t143=t141+t142;
t141=t3*t143;
t142=t141+t137;
int_v_list320[54]=t142;
t137=int_v_W2-int_v_p122;
t141=t137*t36;
t144=int_v_p122-int_v_r12;
t145=t144*t40;
t146=t145+t141;
int_v_list320[53]=t146;
t141=t2*t19;
t145=t137*t64;
t147=t145+t141;
t145=t144*t73;
t148=t145+t147;
int_v_list320[52]=t148;
t145=t137*t92;
t147=t144*t97;
t149=t147+t145;
int_v_list320[51]=t149;
t145=t16*t51;
t147=t137*t110;
t150=t147+t145;
t145=t144*t114;
t147=t145+t150;
int_v_list320[50]=t147;
t145=t137*t122;
t150=t79+t145;
t79=t144*t130;
t145=t79+t150;
int_v_list320[49]=t145;
t79=t137*t139;
t150=t144*t143;
t151=t150+t79;
int_v_list320[48]=t151;
t79=int_v_W1-int_v_p121;
t150=t36*t79;
t36=int_v_p121-int_v_r11;
t152=t40*t36;
t40=t152+t150;
int_v_list320[47]=t40;
t150=t79*t64;
t64=t36*t73;
t73=t64+t150;
int_v_list320[46]=t73;
t64=t79*t92;
t92=t141+t64;
t64=t36*t97;
t97=t64+t92;
int_v_list320[45]=t97;
t64=t79*t110;
t92=t36*t114;
t110=t92+t64;
int_v_list320[44]=t110;
t64=t79*t122;
t92=t47+t64;
t47=t36*t130;
t64=t47+t92;
int_v_list320[43]=t64;
t47=t16*t83;
t92=t79*t139;
t114=t92+t47;
t47=t36*t143;
t92=t47+t114;
int_v_list320[42]=t92;
t47=t7*t24;
t114=int_v_oo2zeta12*t21;
t122=t114+t47;
t47=t137*t35;
t114=t144*t24;
t130=t114+t47;
t47=t137*t130;
t114=t47+t122;
t47=t137*t24;
t130=t144*t21;
t139=t130+t47;
t47=t144*t139;
t130=t47+t114;
int_v_list320[41]=t130;
t47=t137*t18;
t114=t144*t20;
t139=t114+t47;
t47=t2*t139;
t114=t7*t54;
t141=t114+t47;
t47=int_v_oo2zeta12*t57;
t143=t47+t141;
t141=t2*t18;
t150=t137*t67;
t152=t150+t141;
t150=t144*t54;
t153=t150+t152;
t150=t137*t153;
t152=t150+t143;
t143=t2*t20;
t150=t137*t54;
t153=t150+t143;
t150=t144*t57;
t154=t150+t153;
t150=t144*t154;
t153=t150+t152;
int_v_list320[40]=t153;
t150=t7*t86;
t152=int_v_oo2zeta12*t88;
t154=t152+t150;
t155=t137*t94;
t156=t144*t86;
t157=t156+t155;
t155=t137*t157;
t156=t155+t154;
t154=t137*t86;
t155=t144*t88;
t157=t155+t154;
t154=t144*t157;
t155=t154+t156;
int_v_list320[39]=t155;
t154=t137*t50;
t156=t4+t154;
t154=t144*t52;
t157=t154+t156;
t154=t16*t157;
t156=t7*t99;
t158=t156+t154;
t154=int_v_oo2zeta12*t102;
t159=t154+t158;
t158=t16*t50;
t160=t137*t109;
t161=t160+t158;
t158=t144*t99;
t160=t158+t161;
t158=t137*t160;
t160=t158+t159;
t158=t16*t52;
t159=t137*t99;
t161=t159+t158;
t158=t144*t102;
t159=t158+t161;
t158=t144*t159;
t159=t158+t160;
int_v_list320[38]=t159;
t158=t137*t82;
t160=t144*t84;
t161=t160+t158;
t158=t2*t161;
t160=t7*t116;
t162=t160+t158;
t158=int_v_oo2zeta12*t119;
t163=t158+t162;
t162=t137*t126;
t164=t80+t162;
t80=t144*t116;
t162=t80+t164;
t80=t137*t162;
t162=t80+t163;
t80=t137*t116;
t163=t2*t84;
t164=t163+t80;
t80=t144*t119;
t119=t80+t164;
t80=t144*t119;
t119=t80+t162;
int_v_list320[37]=t119;
t80=t7*t132;
t162=int_v_oo2zeta12*t134;
t163=t162+t80;
t164=t137*t138;
t165=t144*t132;
t166=t165+t164;
t164=t137*t166;
t165=t164+t163;
t163=t137*t132;
t164=t144*t134;
t166=t164+t163;
t163=t144*t166;
t164=t163+t165;
int_v_list320[36]=t164;
t163=t79*t35;
t35=t36*t24;
t165=t35+t163;
t35=t137*t165;
t163=t79*t24;
t24=t36*t21;
t21=t24+t163;
t24=t144*t21;
t163=t24+t35;
int_v_list320[35]=t163;
t24=t79*t18;
t18=t36*t20;
t35=t18+t24;
t18=t2*t35;
t24=t79*t67;
t67=t36*t54;
t166=t67+t24;
t24=t137*t166;
t67=t24+t18;
t24=t79*t54;
t54=t36*t57;
t57=t54+t24;
t24=t144*t57;
t54=t24+t67;
int_v_list320[34]=t54;
t24=t79*t94;
t67=t141+t24;
t24=t36*t86;
t94=t24+t67;
t24=t137*t94;
t67=t79*t86;
t86=t143+t67;
t67=t36*t88;
t88=t67+t86;
t67=t144*t88;
t86=t67+t24;
int_v_list320[33]=t86;
t24=t79*t50;
t50=t36*t52;
t67=t50+t24;
t24=t16*t67;
t50=t79*t109;
t109=t36*t99;
t141=t109+t50;
t50=t137*t141;
t109=t50+t24;
t24=t79*t99;
t50=t36*t102;
t99=t50+t24;
t24=t144*t99;
t50=t24+t109;
int_v_list320[32]=t50;
t24=t79*t82;
t102=t4+t24;
t4=t36*t84;
t24=t4+t102;
t4=t2*t24;
t102=t79*t126;
t109=t48+t102;
t48=t36*t116;
t102=t48+t109;
t48=t137*t102;
t109=t48+t4;
t4=t23*t24;
t48=t79*t84;
t116=t62+t48;
t48=t36*t120;
t126=t48+t116;
t48=t42*t126;
t116=t48+t4;
t4=t144*t116;
t48=t4+t109;
int_v_list320[31]=t48;
t4=t16*t82;
t82=t79*t138;
t109=t82+t4;
t4=t36*t132;
t82=t4+t109;
t4=t137*t82;
t109=t16*t84;
t138=t79*t132;
t132=t138+t109;
t109=t36*t134;
t134=t109+t132;
t109=t144*t134;
t132=t109+t4;
int_v_list320[30]=t132;
t4=t79*t165;
t109=t122+t4;
t4=t36*t21;
t21=t4+t109;
int_v_list320[29]=t21;
t4=t47+t114;
t47=t79*t166;
t109=t47+t4;
t4=t36*t57;
t47=t4+t109;
int_v_list320[28]=t47;
t4=t150+t18;
t18=t152+t4;
t4=t79*t94;
t57=t4+t18;
t4=t36*t88;
t18=t4+t57;
int_v_list320[27]=t18;
t4=t154+t156;
t57=t79*t141;
t88=t57+t4;
t4=t36*t99;
t57=t4+t88;
int_v_list320[26]=t57;
t4=t2*t67;
t88=t160+t4;
t4=t158+t88;
t88=t79*t102;
t94=t88+t4;
t4=t36*t116;
t88=t4+t94;
int_v_list320[25]=t88;
t4=t16*t24;
t94=t80+t4;
t4=t162+t94;
t80=t79*t82;
t82=t80+t4;
t4=t36*t134;
t80=t4+t82;
int_v_list320[24]=t80;
t4=t137*t27;
t82=t144*t29;
t94=t82+t4;
t4=t22*t94;
t82=t137*t29;
t99=t144*t32;
t102=t99+t82;
t82=t15*t102;
t99=t82+t4;
t4=t25+t30;
t25=t137*t8;
t30=t144*t27;
t82=t30+t25;
t25=t137*t82;
t30=t25+t4;
t25=t144*t94;
t82=t25+t30;
t25=t137*t82;
t30=t25+t99;
t25=t6+t34;
t6=t137*t94;
t34=t6+t25;
t6=t144*t102;
t82=t6+t34;
t6=t144*t82;
t34=t6+t30;
int_v_list320[23]=t34;
t6=t12+t9;
t9=t137*t17;
t12=t144*t10;
t30=t12+t9;
t9=t137*t30;
t12=t9+t6;
t9=t137*t10;
t82=t144*t14;
t94=t82+t9;
t9=t144*t94;
t82=t9+t12;
t9=3*int_v_ooze;
t12=t9*0.5;
t9=t12*t82;
t99=t22*t30;
t102=t15*t94;
t109=t102+t99;
t99=t7*t17;
t102=int_v_oo2zeta12*t10;
t114=t102+t99;
t99=t137*t39;
t39=t144*t17;
t102=t39+t99;
t39=t137*t102;
t99=t39+t114;
t39=t144*t30;
t30=t39+t99;
t39=t137*t30;
t30=t39+t109;
t39=t144*t82;
t99=t39+t30;
t30=t23*t99;
t39=t30+t9;
t9=t22*t94;
t30=t137*t14;
t102=t144*t33;
t109=t102+t30;
t30=t15*t109;
t102=t30+t9;
t9=t137*t82;
t30=t9+t102;
t9=t71+t68;
t68=t137*t94;
t71=t68+t9;
t68=t144*t109;
t82=t68+t71;
t68=t144*t82;
t71=t68+t30;
double**restrictxx int_v_list31=int_v_list3[1];
double*restrictxx int_v_list310=int_v_list31[0];
int_v_list310[11]=t71;
t30=t42*t71;
t68=t30+t39;
int_v_list320[22]=t68;
t30=t56*t99;
t39=t74*t71;
t71=t39+t30;
int_v_list320[21]=t71;
t30=t137*int_v_list003[0];
t39=t144*int_v_list002[0];
t82=t39+t30;
t30=t2*t82;
t39=t37+t30;
t30=t43+t39;
t37=t137*t49;
t39=t11+t37;
t37=t144*t44;
t43=t37+t39;
t37=t137*t43;
t39=t37+t30;
t30=t137*t44;
t37=t13+t30;
t30=t144*t46;
t94=t30+t37;
t30=t144*t94;
t37=t30+t39;
t30=t16*t37;
t39=t16*t44;
t99=t137*t98;
t102=t99+t39;
t39=t144*t100;
t99=t39+t102;
t39=t22*t99;
t102=t39+t30;
t30=t16*t46;
t39=t137*t100;
t109=t39+t30;
t30=t144*t103;
t39=t30+t109;
t30=t15*t39;
t109=t30+t102;
t30=t16*t43;
t43=t87+t30;
t30=t95+t43;
t43=t16*t49;
t87=t137*t108;
t95=t87+t43;
t43=t144*t98;
t87=t43+t95;
t43=t137*t87;
t87=t43+t30;
t30=t144*t99;
t43=t30+t87;
t30=t137*t43;
t43=t30+t109;
t30=t16*t94;
t87=t101+t30;
t30=t106+t87;
t87=t137*t99;
t95=t87+t30;
t30=t144*t39;
t39=t30+t95;
t30=t144*t39;
t39=t30+t43;
int_v_list320[20]=t39;
t30=t137*t81;
t43=t144*t76;
t87=t43+t30;
t30=t137*t87;
t43=t77+t30;
t30=t137*t76;
t77=t144*t78;
t95=t77+t30;
t30=t144*t95;
t77=t30+t43;
t30=t12*t77;
t12=t22*t87;
t43=t15*t95;
t99=t43+t12;
t12=t137*t124;
t43=t144*t81;
t101=t43+t12;
t12=t137*t101;
t43=t7*t81;
t101=int_v_oo2zeta12*t76;
t102=t101+t43;
t43=t102+t12;
t12=t144*t87;
t87=t12+t43;
t12=t137*t87;
t43=t12+t99;
t12=t144*t77;
t87=t12+t43;
t12=t23*t87;
t43=t12+t30;
t12=t22*t95;
t30=t137*t78;
t87=t144*t121;
t99=t87+t30;
t30=t15*t99;
t87=t30+t12;
t12=t137*t77;
t30=t12+t87;
t12=t137*t95;
t77=t128+t12;
t12=t144*t99;
t87=t12+t77;
t12=t144*t87;
t77=t12+t30;
int_v_list310[9]=t77;
t12=t42*t77;
t30=t12+t43;
int_v_list320[19]=t30;
t12=t137*t117;
t43=t144*t123;
t77=t43+t12;
t12=t22*t77;
t43=t137*t123;
t87=t144*t133;
t95=t87+t43;
t43=t15*t95;
t87=t43+t12;
t12=t137*t136;
t43=t144*t117;
t99=t43+t12;
t12=t137*t99;
t43=t135+t12;
t12=t144*t77;
t99=t12+t43;
t12=t137*t99;
t43=t12+t87;
t12=t137*t77;
t77=t140+t12;
t12=t144*t95;
t87=t12+t77;
t12=t144*t87;
t77=t12+t43;
int_v_list320[18]=t77;
t12=t79*t27;
t43=t36*t29;
t87=t43+t12;
t12=t7*t87;
t43=t79*t29;
t29=t36*t32;
t32=t29+t43;
t29=int_v_oo2zeta12*t32;
t43=t29+t12;
t12=t79*t8;
t8=t36*t27;
t27=t8+t12;
t8=t137*t27;
t12=t144*t87;
t29=t12+t8;
t8=t137*t29;
t12=t8+t43;
t8=t137*t87;
t29=t144*t32;
t43=t29+t8;
t8=t144*t43;
t29=t8+t12;
int_v_list320[17]=t29;
t8=t79*t60;
t12=t36*t63;
t43=t12+t8;
t8=t7*t43;
t12=t79*t17;
t63=t36*t10;
t95=t63+t12;
t12=t137*t95;
t63=t79*t10;
t99=t36*t14;
t101=t99+t63;
t63=t144*t101;
t99=t63+t12;
t12=t2*t99;
t63=t12+t8;
t8=t23*t101;
t12=t79*t14;
t102=t36*t33;
t33=t102+t12;
t12=t42*t33;
t102=t12+t8;
t8=int_v_oo2zeta12*t102;
t12=t8+t63;
t8=t79*t66;
t63=t36*t60;
t60=t63+t8;
t8=t137*t60;
t63=t2*t95;
t66=t63+t8;
t8=t144*t43;
t106=t8+t66;
t8=t137*t106;
t66=t8+t12;
t8=t137*t43;
t12=t2*t101;
t106=t12+t8;
t8=t144*t102;
t12=t8+t106;
t8=t144*t12;
t12=t8+t66;
int_v_list320[16]=t12;
t8=t79*t90;
t66=t2*t10;
t10=t66+t8;
t8=t36*t93;
t66=t8+t10;
t8=t7*t66;
t10=t56*t101;
t93=t2*t14;
t14=t93+t10;
t10=t74*t33;
t93=t10+t14;
t10=int_v_oo2zeta12*t93;
t14=t10+t8;
t8=t79*t96;
t10=t2*t17;
t17=t10+t8;
t8=t36*t90;
t10=t8+t17;
t8=t137*t10;
t17=t144*t66;
t90=t17+t8;
t8=t137*t90;
t17=t8+t14;
t8=t137*t66;
t14=t144*t93;
t90=t14+t8;
t8=t144*t90;
t14=t8+t17;
int_v_list320[15]=t14;
t8=t79*t49;
t17=t36*t44;
t49=t17+t8;
t8=t137*t49;
t17=t79*int_v_list003[0];
t90=t36*int_v_list002[0];
t96=t90+t17;
t17=t2*t96;
t90=t17+t8;
t8=t79*t44;
t44=t36*t46;
t106=t44+t8;
t8=t144*t106;
t44=t8+t90;
t8=t16*t44;
t90=t79*t98;
t109=t36*t100;
t114=t109+t90;
t90=t7*t114;
t109=t90+t8;
t8=t79*t100;
t90=t36*t103;
t100=t90+t8;
t8=int_v_oo2zeta12*t100;
t90=t8+t109;
t8=t16*t49;
t103=t79*t108;
t108=t36*t98;
t98=t108+t103;
t103=t137*t98;
t108=t103+t8;
t8=t144*t114;
t103=t8+t108;
t8=t137*t103;
t103=t8+t90;
t8=t16*t106;
t90=t137*t114;
t108=t90+t8;
t8=t144*t100;
t90=t8+t108;
t8=t144*t90;
t90=t8+t103;
int_v_list320[14]=t90;
t8=t79*t81;
t103=t11+t8;
t8=t36*t76;
t11=t8+t103;
t8=t137*t11;
t103=t79*t76;
t108=t13+t103;
t13=t36*t78;
t103=t13+t108;
t13=t144*t103;
t108=t13+t8;
t8=t2*t108;
t13=t23*t11;
t109=t42*t103;
t116=t109+t13;
t13=t7*t116;
t109=t13+t8;
t8=t23*t103;
t13=t79*t78;
t122=t55+t13;
t13=t36*t121;
t121=t13+t122;
t13=t42*t121;
t122=t13+t8;
t8=int_v_oo2zeta12*t122;
t13=t8+t109;
t8=t2*t11;
t109=t79*t125;
t124=t59+t109;
t59=t36*t115;
t109=t59+t124;
t59=t137*t109;
t115=t59+t8;
t8=t144*t116;
t59=t8+t115;
t8=t137*t59;
t59=t8+t13;
t8=t2*t103;
t13=t137*t116;
t115=t13+t8;
t8=t144*t122;
t13=t8+t115;
t8=t144*t13;
t13=t8+t59;
int_v_list320[13]=t13;
t8=t16*t76;
t59=t79*t117;
t76=t59+t8;
t8=t36*t123;
t59=t8+t76;
t8=t7*t59;
t76=t16*t78;
t78=t79*t123;
t115=t78+t76;
t76=t36*t133;
t78=t76+t115;
t76=int_v_oo2zeta12*t78;
t115=t76+t8;
t8=t16*t81;
t76=t79*t136;
t81=t76+t8;
t8=t36*t117;
t76=t8+t81;
t8=t137*t76;
t81=t144*t59;
t117=t81+t8;
t8=t137*t117;
t81=t8+t115;
t8=t137*t59;
t115=t144*t78;
t117=t115+t8;
t8=t144*t117;
t115=t8+t81;
int_v_list320[12]=t115;
t8=t79*t27;
t27=t4+t8;
t4=t36*t87;
t8=t4+t27;
t4=t137*t8;
t27=t79*t87;
t81=t25+t27;
t25=t36*t32;
t27=t25+t81;
t25=t144*t27;
t81=t25+t4;
int_v_list320[11]=t81;
t4=t61+t53;
t25=t79*t60;
t53=t25+t4;
t4=t36*t43;
t25=t4+t53;
t4=t137*t25;
t53=t79*t95;
t60=t6+t53;
t6=t36*t101;
t53=t6+t60;
t6=t2*t53;
t60=t6+t4;
t4=t23*t53;
t61=t79*t101;
t95=t9+t61;
t9=t36*t33;
t61=t9+t95;
t9=t42*t61;
t95=t9+t4;
t4=t144*t95;
t9=t4+t60;
int_v_list320[10]=t9;
t4=t85+t63;
t60=t91+t4;
t4=t79*t10;
t10=t4+t60;
t4=t36*t66;
t60=t4+t10;
t4=t137*t60;
t10=t16*t101;
t63=t56*t53;
t56=t63+t10;
t10=t74*t61;
t63=t10+t56;
t10=t144*t63;
t56=t10+t4;
int_v_list320[9]=t56;
t4=t79*t49;
t10=t45+t4;
t4=t36*t106;
t45=t4+t10;
t4=t16*t45;
t10=t79*t98;
t74=t105+t10;
t10=t36*t114;
t85=t10+t74;
t10=t137*t85;
t74=t10+t4;
t4=t79*t114;
t10=t111+t4;
t4=t36*t100;
t91=t4+t10;
t4=t144*t91;
t10=t4+t74;
int_v_list320[8]=t10;
t4=t65+t17;
t17=t75+t4;
t4=t79*t11;
t65=t4+t17;
t4=t36*t103;
t17=t4+t65;
t4=t2*t17;
t65=t2*t49;
t49=t107+t65;
t65=t112+t49;
t49=t79*t109;
t74=t49+t65;
t49=t36*t116;
t65=t49+t74;
t49=t137*t65;
t74=t49+t4;
t4=t23*t17;
t23=t79*int_v_list002[0];
t49=t36*int_v_list001[0];
t75=t49+t23;
t23=t2*t75;
t49=t118+t23;
t98=t127+t49;
t49=t79*t103;
t105=t49+t98;
t49=t36*t121;
t98=t49+t105;
t49=t42*t98;
t42=t49+t4;
t4=t144*t42;
t49=t4+t74;
int_v_list320[7]=t49;
t4=t16*t11;
t11=t26+t4;
t4=t28+t11;
t11=t79*t76;
t26=t11+t4;
t4=t36*t59;
t11=t4+t26;
t4=t137*t11;
t26=t16*t103;
t28=t31+t26;
t26=t38+t28;
t28=t79*t59;
t31=t28+t26;
t26=t36*t78;
t28=t26+t31;
t26=t144*t28;
t31=t26+t4;
int_v_list320[6]=t31;
t4=t22*t87;
t26=t15*t32;
t32=t26+t4;
t4=t79*t8;
t8=t4+t32;
t4=t36*t27;
t26=t4+t8;
int_v_list320[5]=t26;
t4=t22*t43;
t8=t15*t102;
t27=t8+t4;
t4=t79*t25;
t8=t4+t27;
t4=t36*t95;
t25=t4+t8;
int_v_list320[4]=t25;
t4=t22*t66;
t8=t6+t4;
t4=t15*t93;
t6=t4+t8;
t4=t79*t60;
t8=t4+t6;
t4=t36*t63;
t6=t4+t8;
int_v_list320[3]=t6;
t4=t22*t114;
t8=t15*t100;
t27=t8+t4;
t4=t79*t85;
t8=t4+t27;
t4=t36*t91;
t27=t4+t8;
int_v_list320[2]=t27;
t4=t22*t116;
t8=t2*t45;
t32=t8+t4;
t4=t15*t122;
t8=t4+t32;
t4=t79*t65;
t32=t4+t8;
t4=t36*t42;
t8=t4+t32;
int_v_list320[1]=t8;
t4=t16*t17;
t16=t22*t59;
t32=t16+t4;
t4=t15*t78;
t16=t4+t32;
t4=t79*t11;
t11=t4+t16;
t4=t36*t28;
t16=t4+t11;
int_v_list320[0]=t16;
t4=t7*int_v_list002[0];
t11=int_v_oo2zeta12*int_v_list001[0];
t28=t11+t4;
t4=t1*t5;
t11=t4+t28;
t4=t3*t69;
t32=t4+t11;
t4=t2*t32;
t11=t22*t20;
t32=t11+t4;
t11=t15*t58;
t38=t11+t32;
t11=t1*t19;
t32=t11+t38;
t11=t3*t72;
t38=t11+t32;
int_v_list310[29]=t38;
t11=t22*t52;
t32=t1*t46;
t42=t3*t104;
t43=t42+t32;
t32=t15*t43;
t42=t32+t11;
t11=t1*t51;
t32=t11+t42;
t11=t7*t46;
t42=int_v_oo2zeta12*t104;
t59=t42+t11;
t60=t1*t52;
t63=t60+t59;
t60=t3*t43;
t65=t60+t63;
t60=t3*t65;
t63=t60+t32;
int_v_list310[28]=t63;
t32=t22*t84;
t60=t15*t120;
t66=t60+t32;
t32=t1*t83;
t1=t32+t66;
t32=t3*t131;
t3=t32+t1;
int_v_list310[27]=t3;
t1=t137*t19;
t32=t144*t72;
t60=t32+t1;
int_v_list310[26]=t60;
t1=t137*t51;
t32=t4+t1;
t1=t144*t65;
t66=t1+t32;
int_v_list310[25]=t66;
t1=t137*t83;
t32=t144*t131;
t74=t32+t1;
int_v_list310[24]=t74;
t1=t79*t19;
t19=t36*t72;
t32=t19+t1;
int_v_list310[23]=t32;
t1=t79*t51;
t19=t36*t65;
t51=t19+t1;
int_v_list310[22]=t51;
t1=t79*t83;
t19=t4+t1;
t1=t36*t131;
t4=t1+t19;
int_v_list310[21]=t4;
t1=t7*t20;
t19=int_v_oo2zeta12*t58;
t65=t19+t1;
t1=t137*t139;
t19=t1+t65;
t1=t137*t20;
t72=t144*t58;
t76=t72+t1;
t1=t144*t76;
t72=t1+t19;
int_v_list310[20]=t72;
t1=t137*t5;
t19=t144*t69;
t76=t19+t1;
t1=t2*t76;
t19=t7*t52;
t76=t19+t1;
t1=int_v_oo2zeta12*t43;
t78=t1+t76;
t76=t137*t157;
t83=t76+t78;
t76=t137*t52;
t78=t62+t76;
t62=t144*t43;
t76=t62+t78;
t62=t144*t76;
t76=t62+t83;
int_v_list310[19]=t76;
t62=t7*t84;
t78=int_v_oo2zeta12*t120;
t83=t78+t62;
t85=t137*t161;
t87=t85+t83;
t83=t137*t84;
t84=t144*t120;
t85=t84+t83;
t83=t144*t85;
t84=t83+t87;
int_v_list310[18]=t84;
t83=t137*t35;
t85=t79*t20;
t20=t36*t58;
t58=t20+t85;
t20=t144*t58;
t85=t20+t83;
int_v_list310[17]=t85;
t20=t79*t5;
t5=t36*t69;
t69=t5+t20;
t5=t2*t69;
t20=t137*t67;
t69=t20+t5;
t20=t79*t52;
t52=t36*t43;
t43=t52+t20;
t20=t144*t43;
t52=t20+t69;
int_v_list310[16]=t52;
t20=t137*t24;
t69=t144*t126;
t83=t69+t20;
int_v_list310[15]=t83;
t20=t79*t35;
t35=t65+t20;
t20=t36*t58;
t58=t20+t35;
int_v_list310[14]=t58;
t20=t1+t19;
t1=t79*t67;
t19=t1+t20;
t1=t36*t43;
t20=t1+t19;
int_v_list310[13]=t20;
t1=t62+t5;
t5=t78+t1;
t1=t79*t24;
t19=t1+t5;
t1=t36*t126;
t5=t1+t19;
int_v_list310[12]=t5;
t1=t22*t94;
t19=t137*t82;
t24=t28+t19;
t19=t137*int_v_list002[0];
t35=t144*int_v_list001[0];
t43=t35+t19;
t19=t144*t43;
t35=t19+t24;
t19=t2*t35;
t24=t19+t1;
t1=t137*t46;
t19=t55+t1;
t1=t144*t104;
t35=t1+t19;
t1=t15*t35;
t19=t1+t24;
t1=t137*t37;
t24=t1+t19;
t1=t2*t43;
t19=t11+t1;
t1=t42+t19;
t11=t137*t94;
t19=t11+t1;
t1=t144*t35;
t11=t1+t19;
t1=t144*t11;
t11=t1+t24;
int_v_list310[10]=t11;
t1=t7*t101;
t19=int_v_oo2zeta12*t33;
t24=t19+t1;
t1=t137*t99;
t19=t1+t24;
t1=t137*t101;
t24=t144*t33;
t35=t24+t1;
t1=t144*t35;
t24=t1+t19;
int_v_list310[8]=t24;
t1=t7*t106;
t19=t137*t96;
t35=t144*t75;
t37=t35+t19;
t19=t2*t37;
t35=t19+t1;
t1=t79*t46;
t19=t36*t104;
t37=t19+t1;
t1=int_v_oo2zeta12*t37;
t19=t1+t35;
t1=t137*t44;
t35=t1+t19;
t1=t137*t106;
t19=t23+t1;
t1=t144*t37;
t23=t1+t19;
t1=t144*t23;
t19=t1+t35;
int_v_list310[7]=t19;
t1=t7*t103;
t7=int_v_oo2zeta12*t121;
t23=t7+t1;
t1=t137*t108;
t7=t1+t23;
t1=t137*t103;
t23=t144*t121;
t35=t23+t1;
t1=t144*t35;
t23=t1+t7;
int_v_list310[6]=t23;
t1=t137*t53;
t7=t144*t61;
t35=t7+t1;
int_v_list310[5]=t35;
t1=t137*t45;
t7=t79*t96;
t42=t28+t7;
t7=t36*t75;
t28=t7+t42;
t7=t2*t28;
t2=t7+t1;
t1=t79*t106;
t28=t59+t1;
t1=t36*t37;
t42=t1+t28;
t1=t144*t42;
t28=t1+t2;
int_v_list310[4]=t28;
t1=t137*t17;
t2=t144*t98;
t43=t2+t1;
int_v_list310[3]=t43;
t1=t22*t101;
t2=t15*t33;
t33=t2+t1;
t1=t79*t53;
t2=t1+t33;
t1=t36*t61;
t33=t1+t2;
int_v_list310[2]=t33;
t1=t22*t106;
t2=t15*t37;
t37=t2+t1;
t1=t79*t45;
t2=t1+t37;
t1=t36*t42;
t37=t1+t2;
int_v_list310[1]=t37;
t1=t22*t103;
t2=t7+t1;
t1=t15*t121;
t7=t1+t2;
t1=t79*t17;
t2=t1+t7;
t1=t36*t98;
t7=t1+t2;
int_v_list310[0]=t7;
return 1;}
��������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i3312AB.cc����������������������������������������������������0000644�0013352�0000144�00000036415�07713556646�020344� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i3312eAB(){
/* the cost is 801 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=0.5*int_v_ooze;
t4=t3*t2;
t5=int_v_W0-int_v_p340;
t6=t5*int_v_list003[0];
t7=int_v_p340-int_v_r30;
double*restrictxx int_v_list002=int_v_list00[2];
t8=t7*int_v_list002[0];
t9=t8+t6;
t6=int_v_zeta34*int_v_ooze;
t8=int_v_oo2zeta12*t6;
t6=(-1)*t8;
t8=t6*t9;
t10=t8+t4;
t11=t5*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t12=t7*int_v_list001[0];
t13=t12+t11;
t11=int_v_oo2zeta12*t13;
t12=t11+t10;
t10=t3*int_v_list003[0];
double*restrictxx int_v_list004=int_v_list00[4];
t14=t5*int_v_list004[0];
t15=t7*int_v_list003[0];
t16=t15+t14;
t14=t1*t16;
t15=t14+t10;
t14=t1*t15;
t17=t14+t12;
t12=int_v_ooze*2;
t14=0.5*t12;
t18=t14*t17;
t19=t14*t9;
t20=int_v_zeta12*int_v_ooze;
t21=int_v_oo2zeta34*t20;
t20=t21*(-1);
t21=t20*int_v_list003[0];
t22=int_v_oo2zeta34*int_v_list002[0];
t23=t22+t21;
t21=t5*t16;
t22=t21+t23;
t21=t7*t9;
t24=t21+t22;
t21=t1*t24;
t22=t21+t19;
t19=int_v_zeta34*t12;
t12=int_v_oo2zeta12*t19;
t19=(-1)*t12;
t12=t19*t22;
t21=t12+t18;
t12=t14*t13;
t18=t20*int_v_list002[0];
t25=int_v_oo2zeta34*int_v_list001[0];
t26=t25+t18;
t18=t5*t9;
t25=t18+t26;
t18=t7*t13;
t27=t18+t25;
t18=t1*t27;
t25=t18+t12;
t12=int_v_oo2zeta12*2;
t18=t12*t25;
t28=t18+t21;
t18=t14*t15;
t21=t6*t24;
t29=t21+t18;
t18=int_v_oo2zeta12*t27;
t30=t18+t29;
t29=t14*t16;
t31=t20*int_v_list004[0];
t20=int_v_oo2zeta34*int_v_list003[0];
t32=t20+t31;
double*restrictxx int_v_list005=int_v_list00[5];
t20=t5*int_v_list005[0];
t31=t7*int_v_list004[0];
t33=t31+t20;
t20=t5*t33;
t5=t20+t32;
t20=t7*t16;
t7=t20+t5;
t5=t1*t7;
t20=t5+t29;
t5=t1*t20;
t29=t5+t30;
t5=t1*t29;
t30=t5+t28;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list32=int_v_list3[2];
double*restrictxx int_v_list320=int_v_list32[0];
int_v_list320[59]=t30;
t5=int_v_W2-int_v_p342;
t28=t5*int_v_list003[0];
t31=int_v_p342-int_v_r32;
t34=t31*int_v_list002[0];
t35=t34+t28;
t28=t6*t35;
t34=t5*int_v_list002[0];
t36=t31*int_v_list001[0];
t37=t36+t34;
t34=int_v_oo2zeta12*t37;
t36=t34+t28;
t38=t5*int_v_list004[0];
t39=t31*int_v_list003[0];
t40=t39+t38;
t38=t1*t40;
t39=t1*t38;
t41=t39+t36;
t39=t3*t41;
t42=t3*t35;
t43=t5*t16;
t44=t31*t9;
t45=t44+t43;
t43=t1*t45;
t44=t43+t42;
t43=t19*t44;
t46=t43+t39;
t43=t3*t37;
t47=t5*t9;
t48=t31*t13;
t49=t48+t47;
t47=t1*t49;
t48=t47+t43;
t47=t12*t48;
t50=t47+t46;
t46=t3*t38;
t47=t6*t45;
t51=t47+t46;
t52=int_v_oo2zeta12*t49;
t53=t52+t51;
t51=t3*t40;
t54=t5*t33;
t55=t31*t16;
t56=t55+t54;
t54=t1*t56;
t55=t54+t51;
t54=t1*t55;
t57=t54+t53;
t53=t1*t57;
t54=t53+t50;
int_v_list320[58]=t54;
t50=int_v_W1-int_v_p341;
t53=t50*int_v_list003[0];
t58=int_v_p341-int_v_r31;
t59=t58*int_v_list002[0];
t60=t59+t53;
t53=t6*t60;
t59=t50*int_v_list002[0];
t61=t58*int_v_list001[0];
t62=t61+t59;
t59=int_v_oo2zeta12*t62;
t61=t59+t53;
t63=t50*int_v_list004[0];
t64=t58*int_v_list003[0];
t65=t64+t63;
t63=t1*t65;
t64=t1*t63;
t66=t64+t61;
t64=t3*t66;
t67=t3*t60;
t68=t50*t16;
t69=t58*t9;
t70=t69+t68;
t68=t1*t70;
t69=t68+t67;
t68=t19*t69;
t71=t68+t64;
t68=t3*t62;
t72=t50*t9;
t73=t58*t13;
t74=t73+t72;
t72=t1*t74;
t73=t72+t68;
t72=t12*t73;
t75=t72+t71;
t71=t3*t63;
t72=t6*t70;
t76=t72+t71;
t77=int_v_oo2zeta12*t74;
t78=t77+t76;
t76=t3*t65;
t79=t50*t33;
t33=t58*t16;
t80=t33+t79;
t33=t1*t80;
t79=t33+t76;
t33=t1*t79;
t81=t33+t78;
t33=t1*t81;
t78=t33+t75;
int_v_list320[57]=t78;
t33=t5*t40;
t75=t23+t33;
t33=t31*t35;
t82=t33+t75;
t33=t1*t82;
t75=t19*t33;
t83=t5*t35;
t84=t26+t83;
t83=t31*t37;
t85=t83+t84;
t83=t1*t85;
t84=t12*t83;
t86=t84+t75;
t75=t6*t82;
t84=int_v_oo2zeta12*t85;
t87=t84+t75;
t88=t5*int_v_list005[0];
t89=t31*int_v_list004[0];
t90=t89+t88;
t88=t5*t90;
t89=t32+t88;
t88=t31*t40;
t90=t88+t89;
t88=t1*t90;
t89=t1*t88;
t91=t89+t87;
t89=t1*t91;
t92=t89+t86;
int_v_list320[56]=t92;
t86=t5*t65;
t89=t31*t60;
t93=t89+t86;
t86=t1*t93;
t89=t19*t86;
t94=t5*t60;
t95=t31*t62;
t96=t95+t94;
t94=t1*t96;
t95=t12*t94;
t97=t95+t89;
t89=t6*t93;
t95=int_v_oo2zeta12*t96;
t98=t95+t89;
t99=t50*int_v_list005[0];
t100=t58*int_v_list004[0];
t101=t100+t99;
t99=t5*t101;
t5=t31*t65;
t31=t5+t99;
t5=t1*t31;
t99=t1*t5;
t100=t99+t98;
t98=t1*t100;
t99=t98+t97;
int_v_list320[55]=t99;
t97=t50*t65;
t98=t23+t97;
t23=t58*t60;
t97=t23+t98;
t23=t1*t97;
t98=t19*t23;
t102=t50*t60;
t103=t26+t102;
t26=t58*t62;
t102=t26+t103;
t26=t1*t102;
t103=t12*t26;
t104=t103+t98;
t98=t6*t97;
t103=int_v_oo2zeta12*t102;
t105=t103+t98;
t106=t50*t101;
t50=t32+t106;
t32=t58*t65;
t58=t32+t50;
t32=t1*t58;
t50=t1*t32;
t101=t50+t105;
t50=t1*t101;
t106=t50+t104;
int_v_list320[54]=t106;
t50=int_v_W2-int_v_p122;
t104=t50*t29;
int_v_list320[53]=t104;
t107=t3*t17;
t108=t50*t57;
t109=t108+t107;
int_v_list320[52]=t109;
t108=t50*t81;
int_v_list320[51]=t108;
t110=t14*t41;
t111=t50*t91;
t112=t111+t110;
int_v_list320[50]=t112;
t110=t50*t100;
t111=t64+t110;
int_v_list320[49]=t111;
t64=t50*t101;
int_v_list320[48]=t64;
t110=int_v_W1-int_v_p121;
t113=t29*t110;
int_v_list320[47]=t113;
t29=t110*t57;
int_v_list320[46]=t29;
t57=t110*t81;
t81=t107+t57;
int_v_list320[45]=t81;
t57=t110*t91;
int_v_list320[44]=t57;
t91=t110*t100;
t100=t39+t91;
int_v_list320[43]=t100;
t39=t14*t66;
t91=t110*t101;
t101=t91+t39;
int_v_list320[42]=t101;
t39=t6*t22;
t22=int_v_oo2zeta12*t25;
t25=t22+t39;
t22=t50*t20;
t39=t50*t22;
t22=t39+t25;
int_v_list320[41]=t22;
t39=t50*t15;
t91=t3*t39;
t107=t6*t44;
t44=t107+t91;
t91=int_v_oo2zeta12*t48;
t48=t91+t44;
t44=t3*t15;
t114=t50*t55;
t115=t114+t44;
t114=t50*t115;
t115=t114+t48;
int_v_list320[40]=t115;
t48=t6*t69;
t69=int_v_oo2zeta12*t73;
t73=t69+t48;
t114=t50*t79;
t116=t50*t114;
t114=t116+t73;
int_v_list320[39]=t114;
t73=t50*t38;
t116=t4+t73;
t73=t14*t116;
t117=t6*t33;
t33=t117+t73;
t73=int_v_oo2zeta12*t83;
t83=t73+t33;
t33=t14*t38;
t118=t50*t88;
t119=t118+t33;
t33=t50*t119;
t118=t33+t83;
int_v_list320[38]=t118;
t33=t50*t63;
t83=t3*t33;
t119=t6*t86;
t86=t119+t83;
t83=int_v_oo2zeta12*t94;
t94=t83+t86;
t86=t50*t5;
t120=t71+t86;
t71=t50*t120;
t86=t71+t94;
int_v_list320[37]=t86;
t71=t6*t23;
t23=int_v_oo2zeta12*t26;
t26=t23+t71;
t94=t50*t32;
t120=t50*t94;
t94=t120+t26;
int_v_list320[36]=t94;
t26=t110*t20;
t20=t50*t26;
int_v_list320[35]=t20;
t120=t110*t15;
t15=t3*t120;
t121=t110*t55;
t55=t50*t121;
t122=t55+t15;
int_v_list320[34]=t122;
t55=t110*t79;
t79=t44+t55;
t44=t50*t79;
int_v_list320[33]=t44;
t55=t110*t38;
t38=t14*t55;
t123=t110*t88;
t88=t50*t123;
t124=t88+t38;
int_v_list320[32]=t124;
t38=t110*t63;
t88=t4+t38;
t4=t3*t88;
t38=t110*t5;
t5=t46+t38;
t38=t50*t5;
t46=t38+t4;
int_v_list320[31]=t46;
t4=t14*t63;
t38=t110*t32;
t32=t38+t4;
t4=t50*t32;
int_v_list320[30]=t4;
t38=t110*t26;
t26=t25+t38;
int_v_list320[29]=t26;
t25=t91+t107;
t38=t110*t121;
t63=t38+t25;
int_v_list320[28]=t63;
t25=t48+t15;
t15=t69+t25;
t25=t110*t79;
t38=t25+t15;
int_v_list320[27]=t38;
t15=t73+t117;
t25=t110*t123;
t48=t25+t15;
int_v_list320[26]=t48;
t15=t3*t55;
t25=t119+t15;
t15=t83+t25;
t25=t110*t5;
t5=t25+t15;
int_v_list320[25]=t5;
t15=t14*t88;
t25=t71+t15;
t15=t23+t25;
t23=t110*t32;
t25=t23+t15;
int_v_list320[24]=t25;
t15=t50*t24;
t23=t19*t15;
t15=t50*t27;
t32=t12*t15;
t15=t32+t23;
t23=t18+t21;
t18=t50*t7;
t21=t50*t18;
t18=t21+t23;
t21=t50*t18;
t18=t21+t15;
int_v_list320[23]=t18;
t15=t50*t45;
t21=t3*t9;
t32=t21+t15;
t15=t19*t32;
t32=t11+t8;
t8=t50*t16;
t11=t50*t8;
t69=t11+t32;
t11=t3*t69;
t71=t11+t15;
t11=t50*t49;
t15=t3*t13;
t73=t15+t11;
t11=t12*t73;
t73=t11+t71;
t11=t3*t8;
t8=t47+t11;
t11=t52+t8;
t8=t50*t56;
t71=t3*t16;
t79=t71+t8;
t8=t50*t79;
t79=t8+t11;
t8=t50*t79;
t11=t8+t73;
int_v_list320[22]=t11;
t8=t50*t70;
t73=t19*t8;
t8=t50*t74;
t79=t12*t8;
t8=t79+t73;
t73=t77+t72;
t79=t50*t80;
t83=t50*t79;
t79=t83+t73;
t73=t50*t79;
t79=t73+t8;
int_v_list320[21]=t79;
t8=t50*int_v_list003[0];
t73=t3*t8;
t83=t28+t73;
t28=t34+t83;
t34=t50*t40;
t73=t10+t34;
t34=t50*t73;
t83=t34+t28;
t28=t14*t83;
t34=t14*t35;
t91=t50*t82;
t107=t91+t34;
t34=t19*t107;
t91=t34+t28;
t28=t14*t37;
t34=t50*t85;
t107=t34+t28;
t28=t12*t107;
t34=t28+t91;
t28=t14*t73;
t73=t75+t28;
t28=t84+t73;
t73=t14*t40;
t75=t50*t90;
t84=t75+t73;
t73=t50*t84;
t75=t73+t28;
t28=t50*t75;
t73=t28+t34;
int_v_list320[20]=t73;
t28=t50*t65;
t34=t50*t28;
t75=t61+t34;
t34=t3*t75;
t61=t50*t93;
t84=t67+t61;
t61=t19*t84;
t67=t61+t34;
t34=t50*t96;
t61=t68+t34;
t34=t12*t61;
t61=t34+t67;
t34=t3*t28;
t28=t89+t34;
t34=t95+t28;
t28=t50*t31;
t67=t76+t28;
t28=t50*t67;
t67=t28+t34;
t28=t50*t67;
t34=t28+t61;
int_v_list320[19]=t34;
t28=t50*t97;
t61=t19*t28;
t28=t50*t102;
t67=t12*t28;
t28=t67+t61;
t61=t50*t58;
t67=t50*t61;
t61=t105+t67;
t67=t50*t61;
t61=t67+t28;
int_v_list320[18]=t61;
t28=t110*t24;
t24=t6*t28;
t67=t110*t27;
t27=int_v_oo2zeta12*t67;
t68=t27+t24;
t24=t110*t7;
t7=t50*t24;
t27=t50*t7;
t7=t27+t68;
int_v_list320[17]=t7;
t27=t110*t45;
t45=t6*t27;
t68=t110*t16;
t16=t50*t68;
t76=t3*t16;
t84=t76+t45;
t45=t110*t49;
t49=int_v_oo2zeta12*t45;
t76=t49+t84;
t49=t110*t56;
t56=t50*t49;
t84=t3*t68;
t91=t84+t56;
t56=t50*t91;
t91=t56+t76;
int_v_list320[16]=t91;
t56=t110*t70;
t70=t21+t56;
t21=t6*t70;
t56=t110*t74;
t74=t15+t56;
t15=int_v_oo2zeta12*t74;
t56=t15+t21;
t15=t110*t80;
t21=t71+t15;
t15=t50*t21;
t71=t50*t15;
t15=t71+t56;
int_v_list320[15]=t15;
t56=t110*t40;
t40=t50*t56;
t71=t110*int_v_list003[0];
t76=t3*t71;
t80=t76+t40;
t40=t14*t80;
t105=t110*t82;
t82=t6*t105;
t107=t82+t40;
t40=t110*t85;
t82=int_v_oo2zeta12*t40;
t85=t82+t107;
t82=t14*t56;
t107=t110*t90;
t90=t50*t107;
t117=t90+t82;
t82=t50*t117;
t90=t82+t85;
int_v_list320[14]=t90;
t82=t110*t65;
t85=t10+t82;
t10=t50*t85;
t82=t3*t10;
t117=t110*t93;
t93=t42+t117;
t42=t6*t93;
t117=t42+t82;
t42=t110*t96;
t82=t43+t42;
t42=int_v_oo2zeta12*t82;
t43=t42+t117;
t42=t3*t85;
t96=t110*t31;
t31=t51+t96;
t51=t50*t31;
t96=t51+t42;
t42=t50*t96;
t51=t42+t43;
int_v_list320[13]=t51;
t42=t14*t60;
t43=t110*t97;
t96=t43+t42;
t42=t6*t96;
t43=t14*t62;
t97=t110*t102;
t102=t97+t43;
t43=int_v_oo2zeta12*t102;
t97=t43+t42;
t42=t14*t65;
t43=t110*t58;
t58=t43+t42;
t42=t50*t58;
t43=t50*t42;
t42=t43+t97;
int_v_list320[12]=t42;
t43=t110*t24;
t24=t23+t43;
t23=t50*t24;
int_v_list320[11]=t23;
t43=t52+t47;
t47=t110*t49;
t49=t47+t43;
t43=t50*t49;
t47=t110*t68;
t52=t32+t47;
t32=t3*t52;
t47=t32+t43;
int_v_list320[10]=t47;
t43=t72+t84;
t65=t77+t43;
t43=t110*t21;
t21=t43+t65;
t43=t50*t21;
int_v_list320[9]=t43;
t65=t110*t56;
t68=t36+t65;
t36=t14*t68;
t65=t110*t107;
t72=t87+t65;
t65=t50*t72;
t77=t65+t36;
int_v_list320[8]=t77;
t36=t53+t76;
t53=t59+t36;
t36=t110*t85;
t59=t36+t53;
t36=t3*t59;
t53=t3*t56;
t56=t89+t53;
t53=t95+t56;
t56=t110*t31;
t31=t56+t53;
t53=t50*t31;
t56=t53+t36;
int_v_list320[7]=t56;
t36=t14*t85;
t53=t98+t36;
t36=t103+t53;
t53=t110*t58;
t58=t53+t36;
t36=t50*t58;
int_v_list320[6]=t36;
t53=t19*t28;
t28=t12*t67;
t65=t28+t53;
t28=t110*t24;
t24=t28+t65;
int_v_list320[5]=t24;
t28=t19*t27;
t27=t12*t45;
t45=t27+t28;
t27=t110*t49;
t28=t27+t45;
int_v_list320[4]=t28;
t27=t19*t70;
t45=t32+t27;
t27=t12*t74;
t32=t27+t45;
t27=t110*t21;
t21=t27+t32;
int_v_list320[3]=t21;
t27=t19*t105;
t32=t12*t40;
t40=t32+t27;
t27=t110*t72;
t32=t27+t40;
int_v_list320[2]=t32;
t27=t19*t93;
t40=t3*t68;
t45=t40+t27;
t27=t12*t82;
t40=t27+t45;
t27=t110*t31;
t31=t27+t40;
int_v_list320[1]=t31;
t27=t14*t59;
t14=t19*t96;
t40=t14+t27;
t14=t12*t102;
t27=t14+t40;
t14=t110*t58;
t40=t14+t27;
int_v_list320[0]=t40;
t14=t6*int_v_list002[0];
t27=int_v_oo2zeta12*int_v_list001[0];
t45=t27+t14;
t14=t1*t2;
t27=t14+t45;
t14=t3*t27;
t27=t3*int_v_list002[0];
t49=t1*t9;
t53=t49+t27;
t49=t19*t53;
t58=t49+t14;
t49=t3*int_v_list001[0];
t65=t1*t13;
t67=t65+t49;
t65=t12*t67;
t70=t65+t58;
t58=t1*t17;
t65=t58+t70;
double**restrictxx int_v_list31=int_v_list3[1];
double*restrictxx int_v_list310=int_v_list31[0];
int_v_list310[29]=t65;
t58=t1*t35;
t70=t19*t58;
t72=t1*t37;
t74=t12*t72;
t76=t74+t70;
t70=t1*t41;
t74=t70+t76;
int_v_list310[28]=t74;
t70=t1*t60;
t76=t19*t70;
t82=t1*t62;
t84=t12*t82;
t85=t84+t76;
t76=t1*t66;
t1=t76+t85;
int_v_list310[27]=t1;
t76=t50*t17;
int_v_list310[26]=t76;
t84=t50*t41;
t85=t14+t84;
int_v_list310[25]=t85;
t84=t50*t66;
int_v_list310[24]=t84;
t87=t110*t17;
int_v_list310[23]=t87;
t17=t110*t41;
int_v_list310[22]=t17;
t41=t110*t66;
t66=t14+t41;
int_v_list310[21]=t66;
t14=t6*t53;
t41=int_v_oo2zeta12*t67;
t53=t41+t14;
t14=t50*t39;
t39=t14+t53;
int_v_list310[20]=t39;
t14=t50*t2;
t41=t3*t14;
t14=t6*t58;
t58=t14+t41;
t41=int_v_oo2zeta12*t72;
t67=t41+t58;
t58=t50*t116;
t72=t58+t67;
int_v_list310[19]=t72;
t58=t6*t70;
t67=int_v_oo2zeta12*t82;
t70=t67+t58;
t82=t50*t33;
t33=t82+t70;
int_v_list310[18]=t33;
t70=t50*t120;
int_v_list310[17]=t70;
t82=t110*t2;
t2=t3*t82;
t82=t50*t55;
t89=t82+t2;
int_v_list310[16]=t89;
t82=t50*t88;
int_v_list310[15]=t82;
t93=t110*t120;
t95=t53+t93;
int_v_list310[14]=t95;
t53=t41+t14;
t14=t110*t55;
t41=t14+t53;
int_v_list310[13]=t41;
t14=t58+t2;
t2=t67+t14;
t14=t110*t88;
t53=t14+t2;
int_v_list310[12]=t53;
t2=t50*t9;
t14=t19*t2;
t2=t50*t13;
t55=t12*t2;
t2=t55+t14;
t14=t50*t69;
t55=t14+t2;
int_v_list310[11]=t55;
t2=t50*t35;
t14=t27+t2;
t2=t19*t14;
t14=t50*t8;
t8=t45+t14;
t14=t3*t8;
t8=t14+t2;
t2=t50*t37;
t14=t49+t2;
t2=t12*t14;
t14=t2+t8;
t2=t50*t83;
t8=t2+t14;
int_v_list310[10]=t8;
t2=t50*t60;
t14=t19*t2;
t2=t50*t62;
t58=t12*t2;
t2=t58+t14;
t14=t50*t75;
t58=t14+t2;
int_v_list310[9]=t58;
t2=t110*t9;
t9=t6*t2;
t14=t110*t13;
t13=int_v_oo2zeta12*t14;
t67=t13+t9;
t9=t50*t16;
t13=t9+t67;
int_v_list310[8]=t13;
t9=t110*t35;
t16=t6*t9;
t35=t50*t71;
t67=t3*t35;
t35=t67+t16;
t16=t110*t37;
t37=int_v_oo2zeta12*t16;
t67=t37+t35;
t35=t50*t80;
t37=t35+t67;
int_v_list310[7]=t37;
t35=t110*t60;
t60=t27+t35;
t27=t6*t60;
t6=t110*t62;
t35=t49+t6;
t6=int_v_oo2zeta12*t35;
t49=t6+t27;
t6=t50*t10;
t10=t6+t49;
int_v_list310[6]=t10;
t6=t50*t52;
int_v_list310[5]=t6;
t27=t50*t68;
t49=t110*t71;
t62=t45+t49;
t45=t3*t62;
t3=t45+t27;
int_v_list310[4]=t3;
t27=t50*t59;
int_v_list310[3]=t27;
t49=t19*t2;
t2=t12*t14;
t14=t2+t49;
t2=t110*t52;
t49=t2+t14;
int_v_list310[2]=t49;
t2=t19*t9;
t9=t12*t16;
t14=t9+t2;
t2=t110*t68;
t9=t2+t14;
int_v_list310[1]=t9;
t2=t19*t60;
t14=t45+t2;
t2=t12*t35;
t12=t2+t14;
t2=t110*t59;
t14=t2+t12;
int_v_list310[0]=t14;
return 1;}
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i3322.cc������������������������������������������������������0000644�0013352�0000144�00000051336�07713556646�020141� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i3322(){
/* the cost is 1260 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
double t125;
double t126;
double t127;
double t128;
double t129;
double t130;
double t131;
double t132;
double t133;
double t134;
double t135;
double t136;
double t137;
double t138;
double t139;
double t140;
double t141;
double t142;
double t143;
double t144;
double t145;
double t146;
double t147;
double t148;
double t149;
double t150;
double t151;
double t152;
double t153;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=int_v_p120-int_v_r10;
double*restrictxx int_v_list002=int_v_list00[2];
t4=t3*int_v_list002[0];
t5=t4+t2;
t2=0.5*int_v_ooze;
t4=t2*t5;
t5=int_v_W0-int_v_p340;
t6=t5*int_v_list003[0];
t7=int_v_p340-int_v_r30;
t8=t7*int_v_list002[0];
t9=t8+t6;
t6=int_v_zeta34*int_v_ooze;
t8=int_v_oo2zeta12*t6;
t6=(-1)*t8;
t8=t6*t9;
t10=t8+t4;
t11=t5*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t12=t7*int_v_list001[0];
t13=t12+t11;
t11=int_v_oo2zeta12*t13;
t12=t11+t10;
t10=t2*int_v_list003[0];
double*restrictxx int_v_list004=int_v_list00[4];
t14=t5*int_v_list004[0];
t15=t7*int_v_list003[0];
t16=t15+t14;
t14=t1*t16;
t15=t14+t10;
t14=t3*t9;
t17=t14+t15;
t14=t1*t17;
t15=t14+t12;
t12=t2*int_v_list002[0];
t14=t1*t9;
t18=t14+t12;
t14=t3*t13;
t19=t14+t18;
t14=t3*t19;
t18=t14+t15;
t14=int_v_ooze*2;
t15=0.5*t14;
t20=t15*t18;
t21=t15*t9;
t22=int_v_zeta12*int_v_ooze;
t23=int_v_oo2zeta34*t22;
t22=t23*(-1);
t23=t22*int_v_list003[0];
t24=int_v_oo2zeta34*int_v_list002[0];
t25=t24+t23;
t23=t5*t16;
t24=t23+t25;
t23=t7*t9;
t26=t23+t24;
t23=t1*t26;
t24=t23+t21;
t21=t22*int_v_list002[0];
t23=int_v_oo2zeta34*int_v_list001[0];
t27=t23+t21;
t21=t5*t9;
t23=t21+t27;
t21=t7*t13;
t28=t21+t23;
t21=t3*t28;
t23=t21+t24;
t21=int_v_zeta34*t14;
t14=int_v_oo2zeta12*t21;
t21=(-1)*t14;
t14=t21*t23;
t24=t14+t20;
t14=t15*t13;
t20=t1*t28;
t29=t20+t14;
t14=t22*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t20=int_v_oo2zeta34*int_v_list000[0];
t30=t20+t14;
t14=t5*t13;
t20=t14+t30;
t14=t5*int_v_list001[0];
t31=t7*int_v_list000[0];
t32=t31+t14;
t14=t7*t32;
t31=t14+t20;
t14=t3*t31;
t20=t14+t29;
t14=int_v_oo2zeta12*2;
t29=t14*t20;
t33=t29+t24;
t24=t15*t17;
t29=t6*t26;
t34=t29+t24;
t24=int_v_oo2zeta12*t28;
t35=t24+t34;
t34=t15*t16;
t36=t22*int_v_list004[0];
t22=int_v_oo2zeta34*int_v_list003[0];
t37=t22+t36;
double*restrictxx int_v_list005=int_v_list00[5];
t22=t5*int_v_list005[0];
t36=t7*int_v_list004[0];
t38=t36+t22;
t22=t5*t38;
t5=t22+t37;
t22=t7*t16;
t7=t22+t5;
t5=t1*t7;
t22=t5+t34;
t5=t3*t26;
t34=t5+t22;
t5=t1*t34;
t22=t5+t35;
t5=t3*t23;
t35=t5+t22;
t5=t1*t35;
t22=t5+t33;
t5=t15*t19;
t33=t6*t28;
t36=t33+t5;
t5=int_v_oo2zeta12*t31;
t39=t5+t36;
t36=t1*t23;
t40=t36+t39;
t36=t3*t20;
t39=t36+t40;
t36=t3*t39;
t40=t36+t22;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list32=int_v_list3[2];
double*restrictxx int_v_list320=int_v_list32[0];
int_v_list320[59]=t40;
t22=int_v_W2-int_v_p342;
t36=t22*int_v_list003[0];
t41=int_v_p342-int_v_r32;
t42=t41*int_v_list002[0];
t43=t42+t36;
t36=t6*t43;
t42=t22*int_v_list002[0];
t44=t41*int_v_list001[0];
t45=t44+t42;
t42=int_v_oo2zeta12*t45;
t44=t42+t36;
t46=t22*int_v_list004[0];
t47=t41*int_v_list003[0];
t48=t47+t46;
t46=t1*t48;
t47=t3*t43;
t49=t47+t46;
t46=t1*t49;
t47=t46+t44;
t46=t1*t43;
t50=t3*t45;
t51=t50+t46;
t46=t3*t51;
t50=t46+t47;
t46=t2*t50;
t47=t22*t17;
t52=t41*t19;
t53=t52+t47;
t47=t21*t53;
t52=t47+t46;
t47=t2*t45;
t54=t22*t9;
t55=t41*t13;
t56=t55+t54;
t54=t1*t56;
t55=t54+t47;
t54=t22*t13;
t57=t41*t32;
t58=t57+t54;
t54=t3*t58;
t57=t54+t55;
t54=t14*t57;
t55=t54+t52;
t52=t2*t49;
t54=t22*t16;
t59=t41*t9;
t60=t59+t54;
t54=t6*t60;
t59=t54+t52;
t61=int_v_oo2zeta12*t56;
t62=t61+t59;
t59=t2*t48;
t63=t22*t38;
t64=t41*t16;
t65=t64+t63;
t63=t1*t65;
t64=t63+t59;
t63=t3*t60;
t66=t63+t64;
t63=t1*t66;
t64=t63+t62;
t62=t3*t53;
t63=t62+t64;
t62=t1*t63;
t64=t62+t55;
t55=t2*t51;
t62=t6*t56;
t67=t62+t55;
t68=int_v_oo2zeta12*t58;
t69=t68+t67;
t67=t1*t53;
t70=t67+t69;
t67=t3*t57;
t69=t67+t70;
t67=t3*t69;
t70=t67+t64;
int_v_list320[58]=t70;
t64=int_v_W1-int_v_p341;
t67=t64*int_v_list003[0];
t71=int_v_p341-int_v_r31;
t72=t71*int_v_list002[0];
t73=t72+t67;
t67=t6*t73;
t72=t64*int_v_list002[0];
t74=t71*int_v_list001[0];
t75=t74+t72;
t72=int_v_oo2zeta12*t75;
t74=t72+t67;
t76=t64*int_v_list004[0];
t77=t71*int_v_list003[0];
t78=t77+t76;
t76=t1*t78;
t77=t3*t73;
t79=t77+t76;
t76=t1*t79;
t77=t76+t74;
t76=t1*t73;
t80=t3*t75;
t81=t80+t76;
t76=t3*t81;
t80=t76+t77;
t76=t2*t80;
t77=t64*t17;
t82=t71*t19;
t83=t82+t77;
t77=t21*t83;
t82=t77+t76;
t77=t2*t75;
t84=t64*t9;
t85=t71*t13;
t86=t85+t84;
t84=t1*t86;
t85=t84+t77;
t84=t64*t13;
t87=t71*t32;
t32=t87+t84;
t84=t3*t32;
t87=t84+t85;
t84=t14*t87;
t85=t84+t82;
t82=t2*t79;
t84=t64*t16;
t88=t71*t9;
t89=t88+t84;
t84=t6*t89;
t88=t84+t82;
t90=int_v_oo2zeta12*t86;
t91=t90+t88;
t88=t2*t78;
t92=t64*t38;
t38=t71*t16;
t93=t38+t92;
t38=t1*t93;
t92=t38+t88;
t38=t3*t89;
t94=t38+t92;
t38=t1*t94;
t92=t38+t91;
t38=t3*t83;
t91=t38+t92;
t38=t1*t91;
t92=t38+t85;
t38=t2*t81;
t85=t6*t86;
t95=t85+t38;
t96=int_v_oo2zeta12*t32;
t97=t96+t95;
t95=t1*t83;
t98=t95+t97;
t95=t3*t87;
t97=t95+t98;
t95=t3*t97;
t98=t95+t92;
int_v_list320[57]=t98;
t92=t22*t48;
t95=t25+t92;
t92=t41*t43;
t99=t92+t95;
t92=t1*t99;
t95=t22*t43;
t100=t27+t95;
t95=t41*t45;
t101=t95+t100;
t95=t3*t101;
t100=t95+t92;
t92=t21*t100;
t95=t1*t101;
t102=t22*t45;
t103=t30+t102;
t102=t22*int_v_list001[0];
t104=t41*int_v_list000[0];
t105=t104+t102;
t102=t41*t105;
t104=t102+t103;
t102=t3*t104;
t103=t102+t95;
t95=t14*t103;
t102=t95+t92;
t92=t6*t99;
t95=int_v_oo2zeta12*t101;
t105=t95+t92;
t106=t22*int_v_list005[0];
t107=t41*int_v_list004[0];
t108=t107+t106;
t106=t22*t108;
t107=t37+t106;
t106=t41*t48;
t108=t106+t107;
t106=t1*t108;
t107=t3*t99;
t109=t107+t106;
t106=t1*t109;
t107=t106+t105;
t106=t3*t100;
t110=t106+t107;
t106=t1*t110;
t107=t106+t102;
t102=t6*t101;
t106=int_v_oo2zeta12*t104;
t111=t106+t102;
t112=t1*t100;
t113=t112+t111;
t112=t3*t103;
t114=t112+t113;
t112=t3*t114;
t113=t112+t107;
int_v_list320[56]=t113;
t107=t22*t78;
t112=t41*t73;
t115=t112+t107;
t107=t1*t115;
t112=t22*t73;
t116=t41*t75;
t117=t116+t112;
t112=t3*t117;
t116=t112+t107;
t107=t21*t116;
t112=t1*t117;
t118=t22*t75;
t119=t64*int_v_list001[0];
t120=t71*int_v_list000[0];
t121=t120+t119;
t119=t41*t121;
t120=t119+t118;
t118=t3*t120;
t119=t118+t112;
t112=t14*t119;
t118=t112+t107;
t107=t6*t115;
t112=int_v_oo2zeta12*t117;
t122=t112+t107;
t123=t64*int_v_list005[0];
t124=t71*int_v_list004[0];
t125=t124+t123;
t123=t22*t125;
t124=t41*t78;
t126=t124+t123;
t123=t1*t126;
t124=t3*t115;
t127=t124+t123;
t123=t1*t127;
t124=t123+t122;
t122=t3*t116;
t123=t122+t124;
t122=t1*t123;
t124=t122+t118;
t118=t6*t117;
t122=int_v_oo2zeta12*t120;
t128=t122+t118;
t129=t1*t116;
t130=t129+t128;
t128=t3*t119;
t129=t128+t130;
t128=t3*t129;
t130=t128+t124;
int_v_list320[55]=t130;
t124=t64*t78;
t128=t25+t124;
t25=t71*t73;
t124=t25+t128;
t25=t1*t124;
t128=t64*t73;
t131=t27+t128;
t27=t71*t75;
t128=t27+t131;
t27=t3*t128;
t131=t27+t25;
t25=t21*t131;
t27=t1*t128;
t132=t64*t75;
t133=t30+t132;
t30=t71*t121;
t121=t30+t133;
t30=t3*t121;
t132=t30+t27;
t27=t14*t132;
t30=t27+t25;
t25=t6*t124;
t27=int_v_oo2zeta12*t128;
t133=t27+t25;
t134=t64*t125;
t64=t37+t134;
t37=t71*t78;
t71=t37+t64;
t37=t1*t71;
t64=t3*t124;
t125=t64+t37;
t37=t1*t125;
t64=t37+t133;
t37=t3*t131;
t134=t37+t64;
t37=t1*t134;
t64=t37+t30;
t30=t6*t128;
t37=int_v_oo2zeta12*t121;
t135=t37+t30;
t136=t1*t131;
t1=t136+t135;
t136=t3*t132;
t137=t136+t1;
t1=t3*t137;
t3=t1+t64;
int_v_list320[54]=t3;
t1=int_v_W2-int_v_p122;
t64=t1*t35;
t136=int_v_p122-int_v_r12;
t138=t136*t39;
t139=t138+t64;
int_v_list320[53]=t139;
t64=t2*t18;
t18=t1*t63;
t138=t18+t64;
t18=t136*t69;
t140=t18+t138;
int_v_list320[52]=t140;
t18=t1*t91;
t138=t136*t97;
t141=t138+t18;
int_v_list320[51]=t141;
t18=t15*t50;
t50=t1*t110;
t138=t50+t18;
t18=t136*t114;
t50=t18+t138;
int_v_list320[50]=t50;
t18=t1*t123;
t138=t76+t18;
t18=t136*t129;
t76=t18+t138;
int_v_list320[49]=t76;
t18=t1*t134;
t138=t136*t137;
t142=t138+t18;
int_v_list320[48]=t142;
t18=int_v_W1-int_v_p121;
t138=t35*t18;
t35=int_v_p121-int_v_r11;
t143=t39*t35;
t39=t143+t138;
int_v_list320[47]=t39;
t138=t18*t63;
t63=t35*t69;
t69=t63+t138;
int_v_list320[46]=t69;
t63=t18*t91;
t91=t64+t63;
t63=t35*t97;
t64=t63+t91;
int_v_list320[45]=t64;
t63=t18*t110;
t91=t35*t114;
t97=t91+t63;
int_v_list320[44]=t97;
t63=t18*t123;
t91=t46+t63;
t46=t35*t129;
t63=t46+t91;
int_v_list320[43]=t63;
t46=t15*t80;
t80=t18*t134;
t91=t80+t46;
t46=t35*t137;
t80=t46+t91;
int_v_list320[42]=t80;
t46=t6*t23;
t91=int_v_oo2zeta12*t20;
t110=t91+t46;
t46=t1*t34;
t91=t136*t23;
t114=t91+t46;
t46=t1*t114;
t91=t46+t110;
t46=t1*t23;
t114=t136*t20;
t123=t114+t46;
t46=t136*t123;
t114=t46+t91;
int_v_list320[41]=t114;
t46=t1*t17;
t91=t136*t19;
t123=t91+t46;
t46=t2*t123;
t91=t6*t53;
t123=t91+t46;
t46=int_v_oo2zeta12*t57;
t129=t46+t123;
t123=t2*t17;
t134=t1*t66;
t137=t134+t123;
t134=t136*t53;
t138=t134+t137;
t134=t1*t138;
t137=t134+t129;
t129=t2*t19;
t134=t1*t53;
t138=t134+t129;
t134=t136*t57;
t143=t134+t138;
t134=t136*t143;
t138=t134+t137;
int_v_list320[40]=t138;
t134=t6*t83;
t137=int_v_oo2zeta12*t87;
t143=t137+t134;
t144=t1*t94;
t145=t136*t83;
t146=t145+t144;
t144=t1*t146;
t145=t144+t143;
t143=t1*t83;
t144=t136*t87;
t146=t144+t143;
t143=t136*t146;
t144=t143+t145;
int_v_list320[39]=t144;
t143=t1*t49;
t145=t4+t143;
t143=t136*t51;
t146=t143+t145;
t143=t15*t146;
t145=t6*t100;
t146=t145+t143;
t143=int_v_oo2zeta12*t103;
t147=t143+t146;
t146=t15*t49;
t148=t1*t109;
t149=t148+t146;
t146=t136*t100;
t148=t146+t149;
t146=t1*t148;
t148=t146+t147;
t146=t15*t51;
t147=t1*t100;
t149=t147+t146;
t146=t136*t103;
t147=t146+t149;
t146=t136*t147;
t147=t146+t148;
int_v_list320[38]=t147;
t146=t1*t79;
t148=t136*t81;
t149=t148+t146;
t146=t2*t149;
t148=t6*t116;
t149=t148+t146;
t146=int_v_oo2zeta12*t119;
t150=t146+t149;
t149=t1*t127;
t151=t82+t149;
t82=t136*t116;
t149=t82+t151;
t82=t1*t149;
t149=t82+t150;
t82=t1*t116;
t150=t38+t82;
t38=t136*t119;
t82=t38+t150;
t38=t136*t82;
t82=t38+t149;
int_v_list320[37]=t82;
t38=t6*t131;
t149=int_v_oo2zeta12*t132;
t150=t149+t38;
t151=t1*t125;
t152=t136*t131;
t153=t152+t151;
t151=t1*t153;
t152=t151+t150;
t150=t1*t131;
t151=t136*t132;
t153=t151+t150;
t150=t136*t153;
t151=t150+t152;
int_v_list320[36]=t151;
t150=t18*t34;
t34=t35*t23;
t152=t34+t150;
t34=t1*t152;
t150=t18*t23;
t23=t35*t20;
t20=t23+t150;
t23=t136*t20;
t150=t23+t34;
int_v_list320[35]=t150;
t23=t18*t17;
t17=t35*t19;
t19=t17+t23;
t17=t2*t19;
t19=t18*t66;
t23=t35*t53;
t34=t23+t19;
t19=t1*t34;
t23=t19+t17;
t19=t18*t53;
t53=t35*t57;
t57=t53+t19;
t19=t136*t57;
t53=t19+t23;
int_v_list320[34]=t53;
t19=t18*t94;
t23=t123+t19;
t19=t35*t83;
t66=t19+t23;
t19=t1*t66;
t23=t18*t83;
t83=t129+t23;
t23=t35*t87;
t87=t23+t83;
t23=t136*t87;
t83=t23+t19;
int_v_list320[33]=t83;
t19=t18*t49;
t23=t35*t51;
t49=t23+t19;
t19=t15*t49;
t23=t18*t109;
t51=t35*t100;
t94=t51+t23;
t23=t1*t94;
t51=t23+t19;
t19=t18*t100;
t23=t35*t103;
t100=t23+t19;
t19=t136*t100;
t23=t19+t51;
int_v_list320[32]=t23;
t19=t18*t79;
t51=t4+t19;
t4=t35*t81;
t19=t4+t51;
t4=t2*t19;
t51=t18*t127;
t103=t52+t51;
t51=t35*t116;
t52=t51+t103;
t51=t1*t52;
t103=t51+t4;
t4=t18*t116;
t51=t55+t4;
t4=t35*t119;
t55=t4+t51;
t4=t136*t55;
t51=t4+t103;
int_v_list320[31]=t51;
t4=t15*t79;
t79=t18*t125;
t103=t79+t4;
t4=t35*t131;
t79=t4+t103;
t4=t1*t79;
t103=t15*t81;
t81=t18*t131;
t109=t81+t103;
t81=t35*t132;
t103=t81+t109;
t81=t136*t103;
t109=t81+t4;
int_v_list320[30]=t109;
t4=t18*t152;
t81=t110+t4;
t4=t35*t20;
t20=t4+t81;
int_v_list320[29]=t20;
t4=t46+t91;
t46=t18*t34;
t34=t46+t4;
t4=t35*t57;
t46=t4+t34;
int_v_list320[28]=t46;
t4=t134+t17;
t17=t137+t4;
t4=t18*t66;
t34=t4+t17;
t4=t35*t87;
t17=t4+t34;
int_v_list320[27]=t17;
t4=t143+t145;
t34=t18*t94;
t57=t34+t4;
t4=t35*t100;
t34=t4+t57;
int_v_list320[26]=t34;
t4=t2*t49;
t49=t148+t4;
t4=t146+t49;
t49=t18*t52;
t52=t49+t4;
t4=t35*t55;
t49=t4+t52;
int_v_list320[25]=t49;
t4=t15*t19;
t19=t38+t4;
t4=t149+t19;
t19=t18*t79;
t38=t19+t4;
t4=t35*t103;
t19=t4+t38;
int_v_list320[24]=t19;
t4=t1*t26;
t38=t136*t28;
t52=t38+t4;
t4=t21*t52;
t38=t1*t28;
t55=t136*t31;
t57=t55+t38;
t38=t14*t57;
t55=t38+t4;
t4=t24+t29;
t24=t1*t7;
t29=t136*t26;
t38=t29+t24;
t24=t1*t38;
t29=t24+t4;
t24=t136*t52;
t38=t24+t29;
t24=t1*t38;
t29=t24+t55;
t24=t5+t33;
t5=t1*t52;
t33=t5+t24;
t5=t136*t57;
t38=t5+t33;
t5=t136*t38;
t33=t5+t29;
int_v_list320[23]=t33;
t5=t1*t60;
t29=t2*t9;
t38=t29+t5;
t5=t136*t56;
t52=t5+t38;
t5=t21*t52;
t38=t11+t8;
t8=t1*t16;
t11=t136*t9;
t55=t11+t8;
t8=t1*t55;
t11=t8+t38;
t8=t1*t9;
t57=t136*t13;
t66=t57+t8;
t8=t136*t66;
t57=t8+t11;
t8=t2*t57;
t11=t8+t5;
t5=t1*t56;
t8=t2*t13;
t57=t8+t5;
t5=t136*t58;
t79=t5+t57;
t5=t14*t79;
t57=t5+t11;
t5=t2*t55;
t11=t54+t5;
t5=t61+t11;
t11=t1*t65;
t55=t2*t16;
t81=t55+t11;
t11=t136*t60;
t87=t11+t81;
t11=t1*t87;
t81=t11+t5;
t5=t136*t52;
t11=t5+t81;
t5=t1*t11;
t11=t5+t57;
t5=t2*t66;
t57=t62+t5;
t5=t68+t57;
t57=t1*t52;
t52=t57+t5;
t5=t136*t79;
t57=t5+t52;
t5=t136*t57;
t52=t5+t11;
int_v_list320[22]=t52;
t5=t1*t89;
t11=t136*t86;
t57=t11+t5;
t5=t21*t57;
t11=t1*t86;
t66=t136*t32;
t79=t66+t11;
t11=t14*t79;
t66=t11+t5;
t5=t90+t84;
t11=t1*t93;
t81=t136*t89;
t87=t81+t11;
t11=t1*t87;
t81=t11+t5;
t5=t136*t57;
t11=t5+t81;
t5=t1*t11;
t11=t5+t66;
t5=t96+t85;
t66=t1*t57;
t57=t66+t5;
t5=t136*t79;
t66=t5+t57;
t5=t136*t66;
t57=t5+t11;
int_v_list320[21]=t57;
t5=t1*int_v_list003[0];
t11=t136*int_v_list002[0];
t66=t11+t5;
t5=t2*t66;
t11=t36+t5;
t5=t42+t11;
t11=t1*t48;
t36=t10+t11;
t11=t136*t43;
t42=t11+t36;
t11=t1*t42;
t36=t11+t5;
t5=t1*t43;
t11=t12+t5;
t5=t136*t45;
t66=t5+t11;
t5=t136*t66;
t11=t5+t36;
t5=t15*t11;
t11=t15*t43;
t36=t1*t99;
t79=t36+t11;
t11=t136*t101;
t36=t11+t79;
t11=t21*t36;
t79=t11+t5;
t5=t15*t45;
t11=t1*t101;
t81=t11+t5;
t5=t136*t104;
t11=t5+t81;
t5=t14*t11;
t81=t5+t79;
t5=t15*t42;
t42=t92+t5;
t5=t95+t42;
t42=t15*t48;
t79=t1*t108;
t87=t79+t42;
t42=t136*t99;
t79=t42+t87;
t42=t1*t79;
t79=t42+t5;
t5=t136*t36;
t42=t5+t79;
t5=t1*t42;
t42=t5+t81;
t5=t15*t66;
t66=t102+t5;
t5=t106+t66;
t66=t1*t36;
t36=t66+t5;
t5=t136*t11;
t11=t5+t36;
t5=t136*t11;
t11=t5+t42;
int_v_list320[20]=t11;
t5=t1*t78;
t36=t136*t73;
t42=t36+t5;
t5=t1*t42;
t36=t74+t5;
t5=t1*t73;
t66=t136*t75;
t74=t66+t5;
t5=t136*t74;
t66=t5+t36;
t5=t2*t66;
t36=t1*t115;
t66=t2*t73;
t79=t66+t36;
t36=t136*t117;
t66=t36+t79;
t36=t21*t66;
t79=t36+t5;
t5=t1*t117;
t36=t77+t5;
t5=t136*t120;
t77=t5+t36;
t5=t14*t77;
t36=t5+t79;
t5=t2*t42;
t42=t107+t5;
t5=t112+t42;
t42=t1*t126;
t79=t88+t42;
t42=t136*t115;
t81=t42+t79;
t42=t1*t81;
t79=t42+t5;
t5=t136*t66;
t42=t5+t79;
t5=t1*t42;
t42=t5+t36;
t5=t2*t74;
t36=t118+t5;
t5=t122+t36;
t36=t1*t66;
t66=t36+t5;
t5=t136*t77;
t36=t5+t66;
t5=t136*t36;
t36=t5+t42;
int_v_list320[19]=t36;
t5=t1*t124;
t42=t136*t128;
t66=t42+t5;
t5=t21*t66;
t42=t1*t128;
t74=t136*t121;
t77=t74+t42;
t42=t14*t77;
t74=t42+t5;
t5=t1*t71;
t42=t136*t124;
t79=t42+t5;
t5=t1*t79;
t42=t133+t5;
t5=t136*t66;
t79=t5+t42;
t5=t1*t79;
t42=t5+t74;
t5=t1*t66;
t66=t135+t5;
t5=t136*t77;
t74=t5+t66;
t5=t136*t74;
t66=t5+t42;
int_v_list320[18]=t66;
t5=t18*t26;
t42=t35*t28;
t74=t42+t5;
t5=t6*t74;
t42=t18*t28;
t28=t35*t31;
t31=t28+t42;
t28=int_v_oo2zeta12*t31;
t42=t28+t5;
t5=t18*t7;
t7=t35*t26;
t26=t7+t5;
t5=t1*t26;
t7=t136*t74;
t28=t7+t5;
t5=t1*t28;
t7=t5+t42;
t5=t1*t74;
t28=t136*t31;
t42=t28+t5;
t5=t136*t42;
t28=t5+t7;
int_v_list320[17]=t28;
t5=t18*t60;
t7=t35*t56;
t42=t7+t5;
t5=t6*t42;
t7=t18*t16;
t16=t35*t9;
t77=t16+t7;
t7=t1*t77;
t16=t18*t9;
t9=t35*t13;
t13=t9+t16;
t9=t136*t13;
t16=t9+t7;
t7=t2*t16;
t9=t7+t5;
t5=t18*t56;
t7=t35*t58;
t16=t7+t5;
t5=int_v_oo2zeta12*t16;
t7=t5+t9;
t5=t18*t65;
t9=t35*t60;
t56=t9+t5;
t5=t1*t56;
t9=t2*t77;
t58=t9+t5;
t5=t136*t42;
t60=t5+t58;
t5=t1*t60;
t58=t5+t7;
t5=t1*t42;
t7=t2*t13;
t60=t7+t5;
t5=t136*t16;
t65=t5+t60;
t5=t136*t65;
t60=t5+t58;
int_v_list320[16]=t60;
t5=t18*t89;
t58=t29+t5;
t5=t35*t86;
t29=t5+t58;
t5=t6*t29;
t58=t18*t86;
t65=t8+t58;
t8=t35*t32;
t32=t8+t65;
t8=int_v_oo2zeta12*t32;
t58=t8+t5;
t5=t18*t93;
t8=t55+t5;
t5=t35*t89;
t55=t5+t8;
t5=t1*t55;
t8=t136*t29;
t65=t8+t5;
t5=t1*t65;
t8=t5+t58;
t5=t1*t29;
t58=t136*t32;
t65=t58+t5;
t5=t136*t65;
t58=t5+t8;
int_v_list320[15]=t58;
t5=t18*t48;
t8=t35*t43;
t48=t8+t5;
t5=t1*t48;
t8=t18*int_v_list003[0];
t65=t35*int_v_list002[0];
t79=t65+t8;
t8=t2*t79;
t65=t8+t5;
t5=t18*t43;
t43=t35*t45;
t45=t43+t5;
t5=t136*t45;
t43=t5+t65;
t5=t15*t43;
t43=t18*t99;
t65=t35*t101;
t79=t65+t43;
t43=t6*t79;
t65=t43+t5;
t5=t18*t101;
t43=t35*t104;
t81=t43+t5;
t5=int_v_oo2zeta12*t81;
t43=t5+t65;
t5=t15*t48;
t65=t18*t108;
t86=t35*t99;
t87=t86+t65;
t65=t1*t87;
t86=t65+t5;
t5=t136*t79;
t65=t5+t86;
t5=t1*t65;
t65=t5+t43;
t5=t15*t45;
t43=t1*t79;
t86=t43+t5;
t5=t136*t81;
t43=t5+t86;
t5=t136*t43;
t43=t5+t65;
int_v_list320[14]=t43;
t5=t18*t78;
t65=t10+t5;
t5=t35*t73;
t10=t5+t65;
t5=t1*t10;
t65=t18*t73;
t86=t12+t65;
t12=t35*t75;
t65=t12+t86;
t12=t136*t65;
t86=t12+t5;
t5=t2*t86;
t12=t22*t10;
t22=t41*t65;
t41=t22+t12;
t12=t6*t41;
t22=t12+t5;
t5=t18*t117;
t12=t47+t5;
t5=t35*t120;
t47=t5+t12;
t5=int_v_oo2zeta12*t47;
t12=t5+t22;
t5=t2*t10;
t22=t18*t126;
t86=t59+t22;
t22=t35*t115;
t59=t22+t86;
t22=t1*t59;
t86=t22+t5;
t5=t136*t41;
t22=t5+t86;
t5=t1*t22;
t22=t5+t12;
t5=t2*t65;
t12=t1*t41;
t86=t12+t5;
t5=t136*t47;
t12=t5+t86;
t5=t136*t12;
t12=t5+t22;
int_v_list320[13]=t12;
t5=t15*t73;
t22=t18*t124;
t73=t22+t5;
t5=t35*t128;
t22=t5+t73;
t5=t6*t22;
t6=t15*t75;
t73=t18*t128;
t75=t73+t6;
t6=t35*t121;
t73=t6+t75;
t6=int_v_oo2zeta12*t73;
t75=t6+t5;
t5=t15*t78;
t6=t18*t71;
t71=t6+t5;
t5=t35*t124;
t6=t5+t71;
t5=t1*t6;
t71=t136*t22;
t78=t71+t5;
t5=t1*t78;
t71=t5+t75;
t5=t1*t22;
t75=t136*t73;
t78=t75+t5;
t5=t136*t78;
t75=t5+t71;
int_v_list320[12]=t75;
t5=t18*t26;
t26=t4+t5;
t4=t35*t74;
t5=t4+t26;
t4=t1*t5;
t26=t18*t74;
t71=t24+t26;
t24=t35*t31;
t26=t24+t71;
t24=t136*t26;
t71=t24+t4;
int_v_list320[11]=t71;
t4=t61+t54;
t24=t18*t56;
t54=t24+t4;
t4=t35*t42;
t24=t4+t54;
t4=t1*t24;
t54=t18*t77;
t56=t38+t54;
t38=t35*t13;
t13=t38+t56;
t38=t2*t13;
t13=t38+t4;
t4=t68+t62;
t54=t18*t42;
t56=t54+t4;
t4=t35*t16;
t54=t4+t56;
t4=t136*t54;
t56=t4+t13;
int_v_list320[10]=t56;
t4=t84+t9;
t9=t90+t4;
t4=t18*t55;
t13=t4+t9;
t4=t35*t29;
t9=t4+t13;
t4=t1*t9;
t13=t85+t7;
t7=t96+t13;
t13=t18*t29;
t55=t13+t7;
t7=t35*t32;
t13=t7+t55;
t7=t136*t13;
t55=t7+t4;
int_v_list320[9]=t55;
t4=t18*t48;
t7=t44+t4;
t4=t35*t45;
t44=t4+t7;
t4=t15*t44;
t7=t18*t87;
t61=t105+t7;
t7=t35*t79;
t62=t7+t61;
t7=t1*t62;
t61=t7+t4;
t4=t18*t79;
t7=t111+t4;
t4=t35*t81;
t68=t4+t7;
t4=t136*t68;
t7=t4+t61;
int_v_list320[8]=t7;
t4=t67+t8;
t8=t72+t4;
t4=t18*t10;
t61=t4+t8;
t4=t35*t65;
t8=t4+t61;
t4=t2*t8;
t61=t2*t48;
t48=t107+t61;
t61=t112+t48;
t48=t18*t59;
t59=t48+t61;
t48=t35*t41;
t61=t48+t59;
t48=t1*t61;
t59=t48+t4;
t4=t2*t45;
t45=t118+t4;
t4=t122+t45;
t45=t18*t41;
t48=t45+t4;
t4=t35*t47;
t45=t4+t48;
t4=t136*t45;
t48=t4+t59;
int_v_list320[7]=t48;
t4=t15*t10;
t10=t25+t4;
t4=t27+t10;
t10=t18*t6;
t6=t10+t4;
t4=t35*t22;
t10=t4+t6;
t4=t1*t10;
t1=t15*t65;
t6=t30+t1;
t1=t37+t6;
t6=t18*t22;
t25=t6+t1;
t1=t35*t73;
t6=t1+t25;
t1=t136*t6;
t25=t1+t4;
int_v_list320[6]=t25;
t1=t21*t74;
t4=t14*t31;
t27=t4+t1;
t1=t18*t5;
t4=t1+t27;
t1=t35*t26;
t5=t1+t4;
int_v_list320[5]=t5;
t1=t21*t42;
t4=t14*t16;
t16=t4+t1;
t1=t18*t24;
t4=t1+t16;
t1=t35*t54;
t16=t1+t4;
int_v_list320[4]=t16;
t1=t21*t29;
t4=t38+t1;
t1=t14*t32;
t24=t1+t4;
t1=t18*t9;
t4=t1+t24;
t1=t35*t13;
t9=t1+t4;
int_v_list320[3]=t9;
t1=t21*t79;
t4=t14*t81;
t13=t4+t1;
t1=t18*t62;
t4=t1+t13;
t1=t35*t68;
t13=t1+t4;
int_v_list320[2]=t13;
t1=t21*t41;
t4=t2*t44;
t2=t4+t1;
t1=t14*t47;
t4=t1+t2;
t1=t18*t61;
t2=t1+t4;
t1=t35*t45;
t4=t1+t2;
int_v_list320[1]=t4;
t1=t15*t8;
t2=t21*t22;
t8=t2+t1;
t1=t14*t73;
t2=t1+t8;
t1=t18*t10;
t8=t1+t2;
t1=t35*t6;
t2=t1+t8;
int_v_list320[0]=t2;
return 1;}
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i3322AB.cc����������������������������������������������������0000644�0013352�0000144�00000030337�07713556646�020342� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i3322eAB(){
/* the cost is 652 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
t1=int_v_W0-int_v_p120;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=0.5*int_v_ooze;
t4=t3*t2;
t2=int_v_W0-int_v_p340;
t5=t2*int_v_list003[0];
t6=int_v_p340-int_v_r30;
double*restrictxx int_v_list002=int_v_list00[2];
t7=t6*int_v_list002[0];
t8=t7+t5;
t5=int_v_zeta34*int_v_ooze;
t7=int_v_oo2zeta12*t5;
t5=(-1)*t7;
t7=t5*t8;
t9=t7+t4;
t10=t2*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t11=t6*int_v_list001[0];
t12=t11+t10;
t10=int_v_oo2zeta12*t12;
t11=t10+t9;
t9=t3*int_v_list003[0];
double*restrictxx int_v_list004=int_v_list00[4];
t13=t2*int_v_list004[0];
t14=t6*int_v_list003[0];
t15=t14+t13;
t13=t1*t15;
t14=t13+t9;
t13=t1*t14;
t16=t13+t11;
t11=int_v_ooze*2;
t13=0.5*t11;
t17=t13*t16;
t18=t13*t8;
t19=int_v_zeta12*int_v_ooze;
t20=int_v_oo2zeta34*t19;
t19=t20*(-1);
t20=t19*int_v_list003[0];
t21=int_v_oo2zeta34*int_v_list002[0];
t22=t21+t20;
t20=t2*t15;
t21=t20+t22;
t20=t6*t8;
t23=t20+t21;
t20=t1*t23;
t21=t20+t18;
t18=int_v_zeta34*t11;
t11=int_v_oo2zeta12*t18;
t18=(-1)*t11;
t11=t18*t21;
t20=t11+t17;
t11=t13*t12;
t17=t19*int_v_list002[0];
t24=int_v_oo2zeta34*int_v_list001[0];
t25=t24+t17;
t17=t2*t8;
t24=t17+t25;
t17=t6*t12;
t26=t17+t24;
t17=t1*t26;
t24=t17+t11;
t11=int_v_oo2zeta12*2;
t17=t11*t24;
t27=t17+t20;
t17=t13*t14;
t20=t5*t23;
t28=t20+t17;
t17=int_v_oo2zeta12*t26;
t29=t17+t28;
t28=t13*t15;
t30=t19*int_v_list004[0];
t19=int_v_oo2zeta34*int_v_list003[0];
t31=t19+t30;
double*restrictxx int_v_list005=int_v_list00[5];
t19=t2*int_v_list005[0];
t30=t6*int_v_list004[0];
t32=t30+t19;
t19=t2*t32;
t2=t19+t31;
t19=t6*t15;
t6=t19+t2;
t2=t1*t6;
t19=t2+t28;
t2=t1*t19;
t28=t2+t29;
t2=t1*t28;
t29=t2+t27;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list32=int_v_list3[2];
double*restrictxx int_v_list320=int_v_list32[0];
int_v_list320[59]=t29;
t2=int_v_W2-int_v_p342;
t27=t2*int_v_list003[0];
t30=int_v_p342-int_v_r32;
t33=t30*int_v_list002[0];
t34=t33+t27;
t27=t5*t34;
t33=t2*int_v_list002[0];
t35=t30*int_v_list001[0];
t36=t35+t33;
t33=int_v_oo2zeta12*t36;
t35=t33+t27;
t37=t2*int_v_list004[0];
t38=t30*int_v_list003[0];
t39=t38+t37;
t37=t1*t39;
t38=t1*t37;
t40=t38+t35;
t38=t3*t40;
t41=t3*t34;
t42=t2*t15;
t43=t30*t8;
t44=t43+t42;
t42=t1*t44;
t43=t42+t41;
t42=t18*t43;
t45=t42+t38;
t42=t3*t36;
t46=t2*t8;
t47=t30*t12;
t48=t47+t46;
t46=t1*t48;
t47=t46+t42;
t46=t11*t47;
t49=t46+t45;
t45=t3*t37;
t46=t5*t44;
t50=t46+t45;
t51=int_v_oo2zeta12*t48;
t52=t51+t50;
t50=t3*t39;
t53=t2*t32;
t54=t30*t15;
t55=t54+t53;
t53=t1*t55;
t54=t53+t50;
t53=t1*t54;
t56=t53+t52;
t52=t1*t56;
t53=t52+t49;
int_v_list320[58]=t53;
t49=int_v_W1-int_v_p341;
t52=t49*int_v_list003[0];
t57=int_v_p341-int_v_r31;
t58=t57*int_v_list002[0];
t59=t58+t52;
t52=t5*t59;
t58=t49*int_v_list002[0];
t60=t57*int_v_list001[0];
t61=t60+t58;
t58=int_v_oo2zeta12*t61;
t60=t58+t52;
t62=t49*int_v_list004[0];
t63=t57*int_v_list003[0];
t64=t63+t62;
t62=t1*t64;
t63=t1*t62;
t65=t63+t60;
t63=t3*t65;
t66=t3*t59;
t67=t49*t15;
t68=t57*t8;
t69=t68+t67;
t67=t1*t69;
t68=t67+t66;
t67=t18*t68;
t70=t67+t63;
t67=t3*t61;
t71=t49*t8;
t72=t57*t12;
t73=t72+t71;
t71=t1*t73;
t72=t71+t67;
t71=t11*t72;
t74=t71+t70;
t70=t3*t62;
t71=t5*t69;
t75=t71+t70;
t76=int_v_oo2zeta12*t73;
t77=t76+t75;
t75=t3*t64;
t78=t49*t32;
t32=t57*t15;
t79=t32+t78;
t32=t1*t79;
t78=t32+t75;
t32=t1*t78;
t80=t32+t77;
t32=t1*t80;
t77=t32+t74;
int_v_list320[57]=t77;
t32=t2*t39;
t74=t22+t32;
t32=t30*t34;
t81=t32+t74;
t32=t1*t81;
t74=t18*t32;
t82=t2*t34;
t83=t25+t82;
t82=t30*t36;
t84=t82+t83;
t82=t1*t84;
t83=t11*t82;
t85=t83+t74;
t74=t5*t81;
t83=int_v_oo2zeta12*t84;
t86=t83+t74;
t87=t2*int_v_list005[0];
t88=t30*int_v_list004[0];
t89=t88+t87;
t87=t2*t89;
t88=t31+t87;
t87=t30*t39;
t89=t87+t88;
t87=t1*t89;
t88=t1*t87;
t90=t88+t86;
t88=t1*t90;
t91=t88+t85;
int_v_list320[56]=t91;
t85=t2*t64;
t88=t30*t59;
t92=t88+t85;
t85=t1*t92;
t88=t18*t85;
t93=t2*t59;
t94=t30*t61;
t95=t94+t93;
t93=t1*t95;
t94=t11*t93;
t96=t94+t88;
t88=t5*t92;
t94=int_v_oo2zeta12*t95;
t97=t94+t88;
t98=t49*int_v_list005[0];
t99=t57*int_v_list004[0];
t100=t99+t98;
t98=t2*t100;
t2=t30*t64;
t30=t2+t98;
t2=t1*t30;
t98=t1*t2;
t99=t98+t97;
t97=t1*t99;
t98=t97+t96;
int_v_list320[55]=t98;
t96=t49*t64;
t97=t22+t96;
t22=t57*t59;
t96=t22+t97;
t22=t1*t96;
t97=t18*t22;
t101=t49*t59;
t102=t25+t101;
t25=t57*t61;
t101=t25+t102;
t25=t1*t101;
t102=t11*t25;
t103=t102+t97;
t97=t5*t96;
t102=int_v_oo2zeta12*t101;
t104=t102+t97;
t105=t49*t100;
t49=t31+t105;
t31=t57*t64;
t57=t31+t49;
t31=t1*t57;
t49=t1*t31;
t100=t49+t104;
t49=t1*t100;
t1=t49+t103;
int_v_list320[54]=t1;
t49=int_v_W2-int_v_p122;
t103=t49*t28;
int_v_list320[53]=t103;
t105=t3*t16;
t16=t49*t56;
t106=t16+t105;
int_v_list320[52]=t106;
t16=t49*t80;
int_v_list320[51]=t16;
t107=t13*t40;
t40=t49*t90;
t108=t40+t107;
int_v_list320[50]=t108;
t40=t49*t99;
t107=t63+t40;
int_v_list320[49]=t107;
t40=t49*t100;
int_v_list320[48]=t40;
t63=int_v_W1-int_v_p121;
t109=t28*t63;
int_v_list320[47]=t109;
t28=t63*t56;
int_v_list320[46]=t28;
t56=t63*t80;
t80=t105+t56;
int_v_list320[45]=t80;
t56=t63*t90;
int_v_list320[44]=t56;
t90=t63*t99;
t99=t38+t90;
int_v_list320[43]=t99;
t38=t13*t65;
t65=t63*t100;
t90=t65+t38;
int_v_list320[42]=t90;
t38=t5*t21;
t21=int_v_oo2zeta12*t24;
t24=t21+t38;
t21=t49*t19;
t38=t49*t21;
t21=t38+t24;
int_v_list320[41]=t21;
t38=t49*t14;
t65=t3*t38;
t38=t5*t43;
t43=t38+t65;
t65=int_v_oo2zeta12*t47;
t47=t65+t43;
t43=t3*t14;
t100=t49*t54;
t105=t100+t43;
t100=t49*t105;
t105=t100+t47;
int_v_list320[40]=t105;
t47=t5*t68;
t68=int_v_oo2zeta12*t72;
t72=t68+t47;
t100=t49*t78;
t110=t49*t100;
t100=t110+t72;
int_v_list320[39]=t100;
t72=t49*t37;
t110=t4+t72;
t72=t13*t110;
t110=t5*t32;
t32=t110+t72;
t72=int_v_oo2zeta12*t82;
t82=t72+t32;
t32=t13*t37;
t111=t49*t87;
t112=t111+t32;
t32=t49*t112;
t111=t32+t82;
int_v_list320[38]=t111;
t32=t49*t62;
t82=t3*t32;
t32=t5*t85;
t85=t32+t82;
t82=int_v_oo2zeta12*t93;
t93=t82+t85;
t85=t49*t2;
t112=t70+t85;
t70=t49*t112;
t85=t70+t93;
int_v_list320[37]=t85;
t70=t5*t22;
t22=int_v_oo2zeta12*t25;
t25=t22+t70;
t93=t49*t31;
t112=t49*t93;
t93=t112+t25;
int_v_list320[36]=t93;
t25=t63*t19;
t19=t49*t25;
int_v_list320[35]=t19;
t112=t63*t14;
t14=t3*t112;
t112=t63*t54;
t54=t49*t112;
t113=t54+t14;
int_v_list320[34]=t113;
t54=t63*t78;
t78=t43+t54;
t43=t49*t78;
int_v_list320[33]=t43;
t54=t63*t37;
t37=t13*t54;
t114=t63*t87;
t87=t49*t114;
t115=t87+t37;
int_v_list320[32]=t115;
t37=t63*t62;
t87=t4+t37;
t4=t3*t87;
t37=t63*t2;
t2=t45+t37;
t37=t49*t2;
t45=t37+t4;
int_v_list320[31]=t45;
t4=t13*t62;
t37=t63*t31;
t31=t37+t4;
t4=t49*t31;
int_v_list320[30]=t4;
t37=t63*t25;
t25=t24+t37;
int_v_list320[29]=t25;
t24=t65+t38;
t37=t63*t112;
t38=t37+t24;
int_v_list320[28]=t38;
t24=t47+t14;
t14=t68+t24;
t24=t63*t78;
t37=t24+t14;
int_v_list320[27]=t37;
t14=t72+t110;
t24=t63*t114;
t47=t24+t14;
int_v_list320[26]=t47;
t14=t3*t54;
t24=t32+t14;
t14=t82+t24;
t24=t63*t2;
t2=t24+t14;
int_v_list320[25]=t2;
t14=t13*t87;
t24=t70+t14;
t14=t22+t24;
t22=t63*t31;
t24=t22+t14;
int_v_list320[24]=t24;
t14=t49*t23;
t22=t18*t14;
t14=t49*t26;
t31=t11*t14;
t14=t31+t22;
t22=t17+t20;
t17=t49*t6;
t20=t49*t17;
t17=t20+t22;
t20=t49*t17;
t17=t20+t14;
int_v_list320[23]=t17;
t14=t49*t44;
t20=t3*t8;
t8=t20+t14;
t14=t18*t8;
t8=t10+t7;
t7=t49*t15;
t10=t49*t7;
t31=t10+t8;
t10=t3*t31;
t31=t10+t14;
t10=t49*t48;
t14=t3*t12;
t12=t14+t10;
t10=t11*t12;
t12=t10+t31;
t10=t3*t7;
t7=t46+t10;
t10=t51+t7;
t7=t49*t55;
t31=t3*t15;
t32=t31+t7;
t7=t49*t32;
t32=t7+t10;
t7=t49*t32;
t10=t7+t12;
int_v_list320[22]=t10;
t7=t49*t69;
t12=t18*t7;
t7=t49*t73;
t32=t11*t7;
t7=t32+t12;
t12=t76+t71;
t32=t49*t79;
t54=t49*t32;
t32=t54+t12;
t12=t49*t32;
t32=t12+t7;
int_v_list320[21]=t32;
t7=t49*int_v_list003[0];
t12=t3*t7;
t7=t27+t12;
t12=t33+t7;
t7=t49*t39;
t27=t9+t7;
t7=t49*t27;
t33=t7+t12;
t7=t13*t33;
t12=t13*t34;
t33=t49*t81;
t34=t33+t12;
t12=t18*t34;
t33=t12+t7;
t7=t13*t36;
t12=t49*t84;
t34=t12+t7;
t7=t11*t34;
t12=t7+t33;
t7=t13*t27;
t27=t74+t7;
t7=t83+t27;
t27=t13*t39;
t33=t49*t89;
t34=t33+t27;
t27=t49*t34;
t33=t27+t7;
t7=t49*t33;
t27=t7+t12;
int_v_list320[20]=t27;
t7=t49*t64;
t12=t49*t7;
t33=t60+t12;
t12=t3*t33;
t33=t49*t92;
t34=t66+t33;
t33=t18*t34;
t34=t33+t12;
t12=t49*t95;
t33=t67+t12;
t12=t11*t33;
t33=t12+t34;
t12=t3*t7;
t7=t88+t12;
t12=t94+t7;
t7=t49*t30;
t34=t75+t7;
t7=t49*t34;
t34=t7+t12;
t7=t49*t34;
t12=t7+t33;
int_v_list320[19]=t12;
t7=t49*t96;
t33=t18*t7;
t7=t49*t101;
t34=t11*t7;
t7=t34+t33;
t33=t49*t57;
t34=t49*t33;
t33=t104+t34;
t34=t49*t33;
t33=t34+t7;
int_v_list320[18]=t33;
t7=t63*t23;
t23=t5*t7;
t34=t63*t26;
t26=int_v_oo2zeta12*t34;
t36=t26+t23;
t23=t63*t6;
t6=t49*t23;
t26=t49*t6;
t6=t26+t36;
int_v_list320[17]=t6;
t26=t63*t44;
t36=t5*t26;
t44=t63*t15;
t15=t49*t44;
t54=t3*t15;
t15=t54+t36;
t36=t63*t48;
t48=int_v_oo2zeta12*t36;
t54=t48+t15;
t15=t63*t55;
t48=t49*t15;
t55=t3*t44;
t60=t55+t48;
t48=t49*t60;
t60=t48+t54;
int_v_list320[16]=t60;
t48=t63*t69;
t54=t20+t48;
t20=t5*t54;
t48=t63*t73;
t62=t14+t48;
t14=int_v_oo2zeta12*t62;
t48=t14+t20;
t14=t63*t79;
t20=t31+t14;
t14=t49*t20;
t31=t49*t14;
t14=t31+t48;
int_v_list320[15]=t14;
t31=t63*t39;
t39=t49*t31;
t48=t63*int_v_list003[0];
t65=t3*t48;
t48=t65+t39;
t39=t13*t48;
t48=t63*t81;
t66=t5*t48;
t67=t66+t39;
t39=t63*t84;
t66=int_v_oo2zeta12*t39;
t68=t66+t67;
t66=t13*t31;
t67=t63*t89;
t69=t49*t67;
t70=t69+t66;
t66=t49*t70;
t69=t66+t68;
int_v_list320[14]=t69;
t66=t63*t64;
t68=t9+t66;
t9=t49*t68;
t66=t3*t9;
t9=t63*t92;
t70=t41+t9;
t9=t5*t70;
t41=t9+t66;
t9=t63*t95;
t66=t42+t9;
t9=int_v_oo2zeta12*t66;
t42=t9+t41;
t9=t3*t68;
t41=t63*t30;
t30=t50+t41;
t41=t49*t30;
t50=t41+t9;
t9=t49*t50;
t41=t9+t42;
int_v_list320[13]=t41;
t9=t13*t59;
t42=t63*t96;
t50=t42+t9;
t9=t5*t50;
t5=t13*t61;
t42=t63*t101;
t59=t42+t5;
t5=int_v_oo2zeta12*t59;
t42=t5+t9;
t5=t13*t64;
t9=t63*t57;
t57=t9+t5;
t5=t49*t57;
t9=t49*t5;
t5=t9+t42;
int_v_list320[12]=t5;
t9=t63*t23;
t23=t22+t9;
t9=t49*t23;
int_v_list320[11]=t9;
t22=t51+t46;
t42=t63*t15;
t15=t42+t22;
t22=t49*t15;
t42=t63*t44;
t44=t8+t42;
t8=t3*t44;
t42=t8+t22;
int_v_list320[10]=t42;
t22=t71+t55;
t44=t76+t22;
t22=t63*t20;
t20=t22+t44;
t22=t49*t20;
int_v_list320[9]=t22;
t44=t63*t31;
t46=t35+t44;
t35=t13*t46;
t44=t63*t67;
t51=t86+t44;
t44=t49*t51;
t55=t44+t35;
int_v_list320[8]=t55;
t35=t52+t65;
t44=t58+t35;
t35=t63*t68;
t52=t35+t44;
t35=t3*t52;
t44=t3*t31;
t31=t88+t44;
t44=t94+t31;
t31=t63*t30;
t30=t31+t44;
t31=t49*t30;
t44=t31+t35;
int_v_list320[7]=t44;
t31=t13*t68;
t35=t97+t31;
t31=t102+t35;
t35=t63*t57;
t57=t35+t31;
t31=t49*t57;
int_v_list320[6]=t31;
t35=t18*t7;
t7=t11*t34;
t34=t7+t35;
t7=t63*t23;
t23=t7+t34;
int_v_list320[5]=t23;
t7=t18*t26;
t26=t11*t36;
t34=t26+t7;
t7=t63*t15;
t15=t7+t34;
int_v_list320[4]=t15;
t7=t18*t54;
t26=t8+t7;
t7=t11*t62;
t8=t7+t26;
t7=t63*t20;
t20=t7+t8;
int_v_list320[3]=t20;
t7=t18*t48;
t8=t11*t39;
t26=t8+t7;
t7=t63*t51;
t8=t7+t26;
int_v_list320[2]=t8;
t7=t18*t70;
t26=t3*t46;
t3=t26+t7;
t7=t11*t66;
t26=t7+t3;
t3=t63*t30;
t7=t3+t26;
int_v_list320[1]=t7;
t3=t13*t52;
t13=t18*t50;
t18=t13+t3;
t3=t11*t59;
t11=t3+t18;
t3=t63*t57;
t13=t3+t11;
int_v_list320[0]=t13;
return 1;}
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i3333.cc������������������������������������������������������0000644�0013352�0000144�00000116550�07713556646�020143� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i3333(){
/* the cost is 2387 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
double t125;
double t126;
double t127;
double t128;
double t129;
double t130;
double t131;
double t132;
double t133;
double t134;
double t135;
double t136;
double t137;
double t138;
double t139;
double t140;
double t141;
double t142;
double t143;
double t144;
double t145;
double t146;
double t147;
double t148;
double t149;
double t150;
double t151;
double t152;
double t153;
double t154;
double t155;
double t156;
double t157;
double t158;
double t159;
double t160;
double t161;
double t162;
double t163;
double t164;
double t165;
double t166;
double t167;
double t168;
double t169;
double t170;
double t171;
double t172;
double t173;
double t174;
double t175;
double t176;
double t177;
double t178;
double t179;
double t180;
double t181;
double t182;
double t183;
double t184;
double t185;
double t186;
double t187;
double t188;
double t189;
double t190;
double t191;
double t192;
double t193;
double t194;
double t195;
double t196;
double t197;
double t198;
double t199;
double t200;
double t201;
double t202;
double t203;
double t204;
double t205;
double t206;
double t207;
double t208;
double t209;
double t210;
double t211;
double t212;
double t213;
double t214;
double t215;
double t216;
double t217;
double t218;
double t219;
double t220;
double t221;
double t222;
double t223;
double t224;
double t225;
double t226;
double t227;
double t228;
double t229;
double t230;
double t231;
double t232;
double t233;
double t234;
double t235;
double t236;
double t237;
double t238;
double t239;
double t240;
double t241;
double t242;
double t243;
double t244;
double t245;
double t246;
double t247;
double t248;
double t249;
double t250;
double t251;
double t252;
double t253;
double t254;
double t255;
double t256;
double t257;
double t258;
double t259;
double t260;
double t261;
double t262;
double t263;
double t264;
t1=0.5*int_v_ooze;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=int_v_W0-int_v_p340;
double*restrictxx int_v_list004=int_v_list00[4];
t4=t3*int_v_list004[0];
t5=int_v_p340-int_v_r30;
t6=t5*int_v_list003[0];
t7=t6+t4;
t4=int_v_W0-int_v_p120;
t6=t4*t7;
t8=t6+t2;
t6=t3*int_v_list003[0];
double*restrictxx int_v_list002=int_v_list00[2];
t9=t5*int_v_list002[0];
t10=t9+t6;
t6=int_v_p120-int_v_r10;
t9=t6*t10;
t11=t9+t8;
t8=2*int_v_ooze;
t9=t8*0.5;
t12=t9*t11;
t13=int_v_zeta12*int_v_ooze;
t14=int_v_oo2zeta34*t13;
t13=(-1)*t14;
t14=t13*int_v_list003[0];
t15=int_v_oo2zeta34*int_v_list002[0];
t16=t15+t14;
t14=t3*t7;
t15=t14+t16;
t14=t5*t10;
t17=t14+t15;
t14=int_v_zeta34*int_v_ooze;
t15=int_v_oo2zeta12*t14;
t14=(-1)*t15;
t15=t14*t17;
t18=t15+t12;
t12=t13*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t19=int_v_oo2zeta34*int_v_list001[0];
t20=t19+t12;
t12=t3*t10;
t19=t12+t20;
t12=t3*int_v_list002[0];
t21=t5*int_v_list001[0];
t22=t21+t12;
t12=t5*t22;
t21=t12+t19;
t12=int_v_oo2zeta12*t21;
t19=t12+t18;
t18=t9*t7;
t23=t13*int_v_list004[0];
t24=int_v_oo2zeta34*int_v_list003[0];
t25=t24+t23;
double*restrictxx int_v_list005=int_v_list00[5];
t23=t3*int_v_list005[0];
t24=t5*int_v_list004[0];
t26=t24+t23;
t23=t3*t26;
t24=t23+t25;
t23=t5*t7;
t27=t23+t24;
t23=t4*t27;
t24=t23+t18;
t18=t6*t17;
t23=t18+t24;
t18=t4*t23;
t24=t18+t19;
t18=t9*t10;
t19=t4*t17;
t28=t19+t18;
t18=t6*t21;
t19=t18+t28;
t18=t6*t19;
t28=t18+t24;
t18=int_v_ooze*3;
t24=0.5*t18;
t18=t24*t28;
t29=t24*t17;
t30=int_v_zeta12*t8;
t31=int_v_oo2zeta34*t30;
t30=t31*(-1);
t31=t30*t7;
t32=int_v_oo2zeta34*2;
t33=t32*t10;
t34=t33+t31;
t31=t3*t27;
t33=t31+t34;
t31=t5*t17;
t34=t31+t33;
t31=t4*t34;
t33=t31+t29;
t29=t30*t10;
t31=t32*t22;
t35=t31+t29;
t29=t3*t17;
t31=t29+t35;
t29=t5*t21;
t35=t29+t31;
t29=t6*t35;
t31=t29+t33;
t29=int_v_zeta34*t8;
t8=int_v_oo2zeta12*t29;
t29=(-1)*t8;
t8=t29*t31;
t33=t8+t18;
t8=t24*t21;
t18=t4*t35;
t36=t18+t8;
t8=t30*t22;
t18=t3*int_v_list001[0];
double*restrictxx int_v_list000=int_v_list00[0];
t37=t5*int_v_list000[0];
t38=t37+t18;
t18=t32*t38;
t37=t18+t8;
t8=t3*t21;
t18=t8+t37;
t8=t13*int_v_list001[0];
t37=int_v_oo2zeta34*int_v_list000[0];
t39=t37+t8;
t8=t3*t22;
t37=t8+t39;
t8=t5*t38;
t40=t8+t37;
t8=t5*t40;
t37=t8+t18;
t8=t6*t37;
t18=t8+t36;
t8=int_v_oo2zeta12*2;
t36=t8*t18;
t41=t36+t33;
t33=t24*t23;
t36=t14*t34;
t42=t36+t33;
t33=int_v_oo2zeta12*t35;
t43=t33+t42;
t42=t24*t27;
t44=t30*t26;
t45=t32*t7;
t46=t45+t44;
t44=t13*int_v_list005[0];
t45=int_v_oo2zeta34*int_v_list004[0];
t47=t45+t44;
double*restrictxx int_v_list006=int_v_list00[6];
t44=t3*int_v_list006[0];
t45=t5*int_v_list005[0];
t48=t45+t44;
t44=t3*t48;
t45=t44+t47;
t44=t5*t26;
t49=t44+t45;
t44=t3*t49;
t3=t44+t46;
t44=t5*t27;
t5=t44+t3;
t3=t4*t5;
t44=t3+t42;
t3=t6*t34;
t42=t3+t44;
t3=t4*t42;
t44=t3+t43;
t3=t6*t31;
t43=t3+t44;
t3=t4*t43;
t44=t3+t41;
t3=t24*t19;
t41=t14*t35;
t45=t41+t3;
t3=int_v_oo2zeta12*t37;
t46=t3+t45;
t45=t4*t31;
t50=t45+t46;
t45=t6*t18;
t46=t45+t50;
t45=t6*t46;
t50=t45+t44;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list33=int_v_list3[3];
double*restrictxx int_v_list330=int_v_list33[0];
int_v_list330[99]=t50;
t44=int_v_W2-int_v_p342;
t45=t44*int_v_list004[0];
t51=int_v_p342-int_v_r32;
t52=t51*int_v_list003[0];
t53=t52+t45;
t45=t4*t53;
t52=t44*int_v_list003[0];
t54=t51*int_v_list002[0];
t55=t54+t52;
t52=t6*t55;
t54=t52+t45;
t45=t1*t54;
t52=t44*t7;
t56=t51*t10;
t57=t56+t52;
t52=t14*t57;
t56=t52+t45;
t58=t44*t10;
t59=t51*t22;
t60=t59+t58;
t58=int_v_oo2zeta12*t60;
t59=t58+t56;
t56=t1*t53;
t61=t44*t26;
t62=t51*t7;
t63=t62+t61;
t61=t4*t63;
t62=t61+t56;
t61=t6*t57;
t64=t61+t62;
t61=t4*t64;
t62=t61+t59;
t59=t1*t55;
t61=t4*t57;
t65=t61+t59;
t61=t6*t60;
t66=t61+t65;
t61=t6*t66;
t65=t61+t62;
t61=t9*t65;
t62=t44*t23;
t67=t51*t19;
t68=t67+t62;
t62=t29*t68;
t67=t62+t61;
t62=t9*t60;
t69=t44*t17;
t70=t51*t21;
t71=t70+t69;
t69=t4*t71;
t70=t69+t62;
t69=t44*t21;
t72=t51*t40;
t73=t72+t69;
t69=t6*t73;
t72=t69+t70;
t69=t8*t72;
t70=t69+t67;
t67=t9*t64;
t69=t44*t27;
t74=t51*t17;
t75=t74+t69;
t69=t14*t75;
t74=t69+t67;
t76=int_v_oo2zeta12*t71;
t77=t76+t74;
t74=t9*t63;
t78=t44*t49;
t79=t51*t27;
t80=t79+t78;
t78=t4*t80;
t79=t78+t74;
t78=t6*t75;
t81=t78+t79;
t78=t4*t81;
t79=t78+t77;
t77=t6*t68;
t78=t77+t79;
t77=t4*t78;
t79=t77+t70;
t70=t9*t66;
t77=t14*t71;
t82=t77+t70;
t83=int_v_oo2zeta12*t73;
t84=t83+t82;
t82=t4*t68;
t85=t82+t84;
t82=t6*t72;
t84=t82+t85;
t82=t6*t84;
t85=t82+t79;
int_v_list330[98]=t85;
t79=int_v_W1-int_v_p341;
t82=t79*int_v_list004[0];
t86=int_v_p341-int_v_r31;
t87=t86*int_v_list003[0];
t88=t87+t82;
t82=t4*t88;
t87=t79*int_v_list003[0];
t89=t86*int_v_list002[0];
t90=t89+t87;
t87=t6*t90;
t89=t87+t82;
t82=t1*t89;
t87=t79*t7;
t91=t86*t10;
t92=t91+t87;
t87=t14*t92;
t91=t87+t82;
t93=t79*t10;
t94=t86*t22;
t95=t94+t93;
t93=int_v_oo2zeta12*t95;
t94=t93+t91;
t91=t1*t88;
t96=t79*t26;
t97=t86*t7;
t98=t97+t96;
t96=t4*t98;
t97=t96+t91;
t96=t6*t92;
t99=t96+t97;
t96=t4*t99;
t97=t96+t94;
t94=t1*t90;
t96=t4*t92;
t100=t96+t94;
t96=t6*t95;
t101=t96+t100;
t96=t6*t101;
t100=t96+t97;
t96=t9*t100;
t97=t79*t23;
t102=t86*t19;
t103=t102+t97;
t97=t29*t103;
t102=t97+t96;
t97=t9*t95;
t104=t79*t17;
t105=t86*t21;
t106=t105+t104;
t104=t4*t106;
t105=t104+t97;
t104=t79*t21;
t107=t86*t40;
t40=t107+t104;
t104=t6*t40;
t107=t104+t105;
t104=t8*t107;
t105=t104+t102;
t102=t9*t99;
t104=t79*t27;
t108=t86*t17;
t109=t108+t104;
t104=t14*t109;
t108=t104+t102;
t110=int_v_oo2zeta12*t106;
t111=t110+t108;
t108=t9*t98;
t112=t79*t49;
t49=t86*t27;
t113=t49+t112;
t49=t4*t113;
t112=t49+t108;
t49=t6*t109;
t114=t49+t112;
t49=t4*t114;
t112=t49+t111;
t49=t6*t103;
t111=t49+t112;
t49=t4*t111;
t112=t49+t105;
t49=t9*t101;
t105=t14*t106;
t115=t105+t49;
t116=int_v_oo2zeta12*t40;
t117=t116+t115;
t115=t4*t103;
t118=t115+t117;
t115=t6*t107;
t117=t115+t118;
t115=t6*t117;
t118=t115+t112;
int_v_list330[97]=t118;
t112=t44*t53;
t115=t16+t112;
t112=t51*t55;
t119=t112+t115;
t112=t14*t119;
t115=t44*t55;
t120=t20+t115;
t115=t44*int_v_list002[0];
t121=t51*int_v_list001[0];
t122=t121+t115;
t115=t51*t122;
t121=t115+t120;
t115=int_v_oo2zeta12*t121;
t120=t115+t112;
t123=t44*int_v_list005[0];
t124=t51*int_v_list004[0];
t125=t124+t123;
t123=t44*t125;
t124=t25+t123;
t123=t51*t53;
t126=t123+t124;
t123=t4*t126;
t124=t6*t119;
t127=t124+t123;
t123=t4*t127;
t124=t123+t120;
t123=t4*t119;
t128=t6*t121;
t129=t128+t123;
t123=t6*t129;
t128=t123+t124;
t123=t1*t128;
t124=t1*t119;
t130=t13*t7;
t131=int_v_oo2zeta34*t10;
t132=t131+t130;
t130=t44*t63;
t131=t130+t132;
t130=t51*t57;
t133=t130+t131;
t130=t4*t133;
t131=t130+t124;
t130=t13*t10;
t134=int_v_oo2zeta34*t22;
t135=t134+t130;
t130=t44*t57;
t134=t130+t135;
t130=t51*t60;
t136=t130+t134;
t130=t6*t136;
t134=t130+t131;
t130=t29*t134;
t131=t130+t123;
t130=t1*t121;
t137=t4*t136;
t138=t137+t130;
t137=t13*t22;
t139=int_v_oo2zeta34*t38;
t140=t139+t137;
t137=t44*t60;
t139=t137+t140;
t137=t44*t22;
t141=t51*t38;
t142=t141+t137;
t137=t51*t142;
t141=t137+t139;
t137=t6*t141;
t139=t137+t138;
t137=t8*t139;
t138=t137+t131;
t131=t1*t127;
t137=t14*t133;
t142=t137+t131;
t143=int_v_oo2zeta12*t136;
t144=t143+t142;
t142=t1*t126;
t145=t13*t26;
t146=int_v_oo2zeta34*t7;
t147=t146+t145;
t145=t44*t48;
t146=t51*t26;
t148=t146+t145;
t145=t44*t148;
t146=t145+t147;
t145=t51*t63;
t148=t145+t146;
t145=t4*t148;
t146=t145+t142;
t145=t6*t133;
t149=t145+t146;
t145=t4*t149;
t146=t145+t144;
t144=t6*t134;
t145=t144+t146;
t144=t4*t145;
t146=t144+t138;
t138=t1*t129;
t144=t14*t136;
t150=t144+t138;
t151=int_v_oo2zeta12*t141;
t152=t151+t150;
t150=t4*t134;
t153=t150+t152;
t150=t6*t139;
t152=t150+t153;
t150=t6*t152;
t153=t150+t146;
int_v_list330[96]=t153;
t146=t44*t88;
t150=t51*t90;
t154=t150+t146;
t146=t14*t154;
t150=t44*t90;
t155=t79*int_v_list002[0];
t156=t86*int_v_list001[0];
t157=t156+t155;
t155=t51*t157;
t156=t155+t150;
t150=int_v_oo2zeta12*t156;
t155=t150+t146;
t158=t79*int_v_list005[0];
t159=t86*int_v_list004[0];
t160=t159+t158;
t158=t44*t160;
t159=t51*t88;
t161=t159+t158;
t158=t4*t161;
t159=t6*t154;
t162=t159+t158;
t158=t4*t162;
t159=t158+t155;
t155=t4*t154;
t158=t6*t156;
t163=t158+t155;
t155=t6*t163;
t158=t155+t159;
t155=t1*t158;
t159=t44*t99;
t164=t51*t101;
t165=t164+t159;
t159=t29*t165;
t164=t159+t155;
t155=t1*t156;
t159=t44*t92;
t166=t51*t95;
t167=t166+t159;
t159=t4*t167;
t166=t159+t155;
t155=t44*t95;
t159=t79*t22;
t22=t86*t38;
t38=t22+t159;
t22=t51*t38;
t159=t22+t155;
t22=t6*t159;
t155=t22+t166;
t22=t8*t155;
t166=t22+t164;
t22=t1*t162;
t164=t44*t98;
t168=t51*t92;
t169=t168+t164;
t164=t14*t169;
t168=t164+t22;
t22=int_v_oo2zeta12*t167;
t170=t22+t168;
t168=t1*t161;
t171=t79*t48;
t48=t86*t26;
t26=t48+t171;
t48=t44*t26;
t171=t51*t98;
t172=t171+t48;
t48=t4*t172;
t171=t48+t168;
t48=t6*t169;
t168=t48+t171;
t48=t4*t168;
t171=t48+t170;
t48=t6*t165;
t170=t48+t171;
t48=t4*t170;
t171=t48+t166;
t48=t1*t163;
t166=t14*t167;
t173=t166+t48;
t48=int_v_oo2zeta12*t159;
t174=t48+t173;
t173=t4*t165;
t175=t173+t174;
t173=t6*t155;
t174=t173+t175;
t173=t6*t174;
t175=t173+t171;
int_v_list330[95]=t175;
t171=t79*t88;
t173=t16+t171;
t16=t86*t90;
t171=t16+t173;
t16=t14*t171;
t173=t79*t90;
t176=t20+t173;
t20=t86*t157;
t173=t20+t176;
t20=int_v_oo2zeta12*t173;
t176=t20+t16;
t177=t79*t160;
t178=t25+t177;
t25=t86*t88;
t177=t25+t178;
t25=t4*t177;
t178=t6*t171;
t179=t178+t25;
t25=t4*t179;
t178=t25+t176;
t25=t4*t171;
t180=t6*t173;
t181=t180+t25;
t25=t6*t181;
t180=t25+t178;
t25=t1*t180;
t178=t1*t171;
t182=t79*t98;
t183=t132+t182;
t132=t86*t92;
t182=t132+t183;
t132=t4*t182;
t183=t132+t178;
t132=t79*t92;
t184=t135+t132;
t132=t86*t95;
t135=t132+t184;
t132=t6*t135;
t184=t132+t183;
t132=t29*t184;
t183=t132+t25;
t132=t1*t173;
t185=t4*t135;
t186=t185+t132;
t185=t79*t95;
t187=t140+t185;
t140=t86*t38;
t38=t140+t187;
t140=t6*t38;
t185=t140+t186;
t140=t8*t185;
t186=t140+t183;
t140=t1*t179;
t183=t14*t182;
t187=t183+t140;
t188=int_v_oo2zeta12*t135;
t189=t188+t187;
t187=t1*t177;
t190=t79*t26;
t26=t147+t190;
t147=t86*t98;
t190=t147+t26;
t26=t4*t190;
t147=t26+t187;
t26=t6*t182;
t191=t26+t147;
t26=t4*t191;
t147=t26+t189;
t26=t6*t184;
t189=t26+t147;
t26=t4*t189;
t147=t26+t186;
t26=t1*t181;
t186=t14*t135;
t192=t186+t26;
t193=int_v_oo2zeta12*t38;
t194=t193+t192;
t192=t4*t184;
t195=t192+t194;
t192=t6*t185;
t194=t192+t195;
t192=t6*t194;
t195=t192+t147;
int_v_list330[94]=t195;
t147=t30*t53;
t192=t32*t55;
t196=t192+t147;
t147=t44*t126;
t192=t147+t196;
t147=t51*t119;
t196=t147+t192;
t147=t4*t196;
t192=t30*t55;
t197=t32*t122;
t198=t197+t192;
t192=t44*t119;
t197=t192+t198;
t192=t51*t121;
t198=t192+t197;
t192=t6*t198;
t197=t192+t147;
t147=t29*t197;
t192=t4*t198;
t199=t30*t122;
t200=t44*int_v_list001[0];
t201=t51*int_v_list000[0];
t202=t201+t200;
t200=t32*t202;
t201=t200+t199;
t199=t44*t121;
t200=t199+t201;
t199=t44*t122;
t122=t39+t199;
t199=t51*t202;
t201=t199+t122;
t122=t51*t201;
t199=t122+t200;
t122=t6*t199;
t200=t122+t192;
t122=t8*t200;
t192=t122+t147;
t122=t14*t196;
t147=int_v_oo2zeta12*t198;
t201=t147+t122;
t202=t30*t125;
t203=t32*t53;
t204=t203+t202;
t202=t44*int_v_list006[0];
t203=t51*int_v_list005[0];
t205=t203+t202;
t202=t44*t205;
t203=t47+t202;
t202=t51*t125;
t125=t202+t203;
t202=t44*t125;
t125=t202+t204;
t202=t51*t126;
t203=t202+t125;
t125=t4*t203;
t202=t6*t196;
t204=t202+t125;
t125=t4*t204;
t202=t125+t201;
t125=t6*t197;
t205=t125+t202;
t125=t4*t205;
t202=t125+t192;
t125=t14*t198;
t192=int_v_oo2zeta12*t199;
t206=t192+t125;
t207=t4*t197;
t208=t207+t206;
t207=t6*t200;
t209=t207+t208;
t207=t6*t209;
t208=t207+t202;
int_v_list330[93]=t208;
t202=t13*t88;
t207=int_v_oo2zeta34*t90;
t210=t207+t202;
t202=t44*t161;
t207=t202+t210;
t202=t51*t154;
t210=t202+t207;
t202=t4*t210;
t207=t13*t90;
t211=int_v_oo2zeta34*t157;
t212=t211+t207;
t207=t44*t154;
t211=t207+t212;
t207=t51*t156;
t212=t207+t211;
t207=t6*t212;
t211=t207+t202;
t202=t29*t211;
t207=t4*t212;
t213=t13*t157;
t214=t79*int_v_list001[0];
t215=t86*int_v_list000[0];
t216=t215+t214;
t214=int_v_oo2zeta34*t216;
t215=t214+t213;
t213=t44*t156;
t214=t213+t215;
t213=t44*t157;
t215=t51*t216;
t217=t215+t213;
t213=t51*t217;
t215=t213+t214;
t213=t6*t215;
t214=t213+t207;
t207=t8*t214;
t213=t207+t202;
t202=t14*t210;
t207=int_v_oo2zeta12*t212;
t217=t207+t202;
t218=t13*t160;
t13=int_v_oo2zeta34*t88;
t219=t13+t218;
t13=t79*int_v_list006[0];
t218=t86*int_v_list005[0];
t220=t218+t13;
t13=t44*t220;
t218=t51*t160;
t221=t218+t13;
t13=t44*t221;
t218=t13+t219;
t13=t51*t161;
t219=t13+t218;
t13=t4*t219;
t218=t6*t210;
t221=t218+t13;
t13=t4*t221;
t218=t13+t217;
t13=t6*t211;
t217=t13+t218;
t13=t4*t217;
t218=t13+t213;
t13=t14*t212;
t213=int_v_oo2zeta12*t215;
t222=t213+t13;
t223=t4*t211;
t224=t223+t222;
t222=t6*t214;
t223=t222+t224;
t222=t6*t223;
t224=t222+t218;
int_v_list330[92]=t224;
t218=t44*t177;
t222=t51*t171;
t225=t222+t218;
t218=t4*t225;
t222=t44*t171;
t226=t51*t173;
t227=t226+t222;
t222=t6*t227;
t226=t222+t218;
t218=t29*t226;
t222=t4*t227;
t228=t44*t173;
t229=t79*t157;
t230=t39+t229;
t39=t86*t216;
t229=t39+t230;
t39=t51*t229;
t230=t39+t228;
t39=t6*t230;
t228=t39+t222;
t39=t8*t228;
t222=t39+t218;
t39=t14*t225;
t218=int_v_oo2zeta12*t227;
t231=t218+t39;
t232=t79*t220;
t220=t47+t232;
t47=t86*t160;
t232=t47+t220;
t47=t44*t232;
t220=t51*t177;
t233=t220+t47;
t47=t4*t233;
t220=t6*t225;
t234=t220+t47;
t47=t4*t234;
t220=t47+t231;
t47=t6*t226;
t231=t47+t220;
t47=t4*t231;
t220=t47+t222;
t47=t14*t227;
t222=int_v_oo2zeta12*t230;
t235=t222+t47;
t236=t4*t226;
t237=t236+t235;
t235=t6*t228;
t236=t235+t237;
t235=t6*t236;
t237=t235+t220;
int_v_list330[91]=t237;
t220=t30*t88;
t235=t32*t90;
t238=t235+t220;
t220=t79*t177;
t235=t220+t238;
t220=t86*t171;
t238=t220+t235;
t220=t4*t238;
t235=t30*t90;
t239=t32*t157;
t240=t239+t235;
t235=t79*t171;
t239=t235+t240;
t235=t86*t173;
t240=t235+t239;
t235=t6*t240;
t239=t235+t220;
t220=t29*t239;
t235=t4*t240;
t241=t30*t157;
t157=t32*t216;
t216=t157+t241;
t157=t79*t173;
t241=t157+t216;
t157=t86*t229;
t216=t157+t241;
t157=t6*t216;
t229=t157+t235;
t157=t8*t229;
t235=t157+t220;
t157=t14*t238;
t220=int_v_oo2zeta12*t240;
t241=t220+t157;
t242=t30*t160;
t30=t32*t88;
t32=t30+t242;
t30=t79*t232;
t79=t30+t32;
t30=t86*t177;
t32=t30+t79;
t30=t4*t32;
t79=t6*t238;
t86=t79+t30;
t30=t4*t86;
t79=t30+t241;
t30=t6*t239;
t160=t30+t79;
t30=t4*t160;
t79=t30+t235;
t30=t14*t240;
t232=int_v_oo2zeta12*t216;
t235=t232+t30;
t242=t4*t239;
t4=t242+t235;
t242=t6*t229;
t243=t242+t4;
t4=t6*t243;
t6=t4+t79;
int_v_list330[90]=t6;
t4=int_v_W2-int_v_p122;
t79=t4*t43;
t242=int_v_p122-int_v_r12;
t244=t242*t46;
t245=t244+t79;
int_v_list330[89]=t245;
t79=t1*t28;
t28=t4*t78;
t244=t28+t79;
t28=t242*t84;
t246=t28+t244;
int_v_list330[88]=t246;
t28=t4*t111;
t244=t242*t117;
t247=t244+t28;
int_v_list330[87]=t247;
t28=t4*t145;
t244=t61+t28;
t28=t242*t152;
t61=t28+t244;
int_v_list330[86]=t61;
t28=t1*t100;
t100=t4*t170;
t244=t100+t28;
t28=t242*t174;
t100=t28+t244;
int_v_list330[85]=t100;
t28=t4*t189;
t244=t242*t194;
t248=t244+t28;
int_v_list330[84]=t248;
t28=t24*t128;
t128=t4*t205;
t244=t128+t28;
t28=t242*t209;
t128=t28+t244;
int_v_list330[83]=t128;
t28=t9*t158;
t158=t4*t217;
t244=t158+t28;
t158=t242*t223;
t249=t158+t244;
int_v_list330[82]=t249;
t158=t4*t231;
t244=t25+t158;
t25=t242*t236;
t158=t25+t244;
int_v_list330[81]=t158;
t25=t4*t160;
t244=t242*t243;
t250=t244+t25;
int_v_list330[80]=t250;
t25=int_v_W1-int_v_p121;
t244=t43*t25;
t43=int_v_p121-int_v_r11;
t251=t46*t43;
t46=t251+t244;
int_v_list330[79]=t46;
t244=t25*t78;
t78=t43*t84;
t84=t78+t244;
int_v_list330[78]=t84;
t78=t25*t111;
t111=t79+t78;
t78=t43*t117;
t79=t78+t111;
int_v_list330[77]=t79;
t78=t25*t145;
t111=t43*t152;
t117=t111+t78;
int_v_list330[76]=t117;
t78=t25*t170;
t111=t1*t65;
t65=t111+t78;
t78=t43*t174;
t111=t78+t65;
int_v_list330[75]=t111;
t65=t25*t189;
t78=t96+t65;
t65=t43*t194;
t96=t65+t78;
int_v_list330[74]=t96;
t65=t25*t205;
t78=t43*t209;
t145=t78+t65;
int_v_list330[73]=t145;
t65=t25*t217;
t78=t123+t65;
t65=t43*t223;
t123=t65+t78;
int_v_list330[72]=t123;
t65=t25*t231;
t78=t28+t65;
t28=t43*t236;
t65=t28+t78;
int_v_list330[71]=t65;
t28=t24*t180;
t78=t25*t160;
t152=t78+t28;
t28=t43*t243;
t78=t28+t152;
int_v_list330[70]=t78;
t28=t14*t31;
t152=int_v_oo2zeta12*t18;
t160=t152+t28;
t28=t4*t42;
t152=t242*t31;
t170=t152+t28;
t28=t4*t170;
t152=t28+t160;
t28=t4*t31;
t170=t242*t18;
t174=t170+t28;
t28=t242*t174;
t170=t28+t152;
int_v_list330[69]=t170;
t28=t4*t23;
t152=t242*t19;
t174=t152+t28;
t28=t1*t174;
t152=t14*t68;
t174=t152+t28;
t28=int_v_oo2zeta12*t72;
t180=t28+t174;
t174=t1*t23;
t189=t4*t81;
t194=t189+t174;
t189=t242*t68;
t205=t189+t194;
t189=t4*t205;
t194=t189+t180;
t180=t1*t19;
t189=t4*t68;
t205=t189+t180;
t189=t242*t72;
t209=t189+t205;
t189=t242*t209;
t205=t189+t194;
int_v_list330[68]=t205;
t189=t14*t103;
t194=int_v_oo2zeta12*t107;
t209=t194+t189;
t217=t4*t114;
t223=t242*t103;
t231=t223+t217;
t217=t4*t231;
t223=t217+t209;
t209=t4*t103;
t217=t242*t107;
t231=t217+t209;
t209=t242*t231;
t217=t209+t223;
int_v_list330[67]=t217;
t209=t1*t11;
t11=t4*t64;
t223=t11+t209;
t11=t242*t66;
t231=t11+t223;
t11=t9*t231;
t223=t14*t134;
t231=t223+t11;
t11=int_v_oo2zeta12*t139;
t236=t11+t231;
t231=t4*t149;
t243=t67+t231;
t67=t242*t134;
t231=t67+t243;
t67=t4*t231;
t231=t67+t236;
t67=t4*t134;
t236=t70+t67;
t67=t242*t139;
t70=t67+t236;
t67=t242*t70;
t70=t67+t231;
int_v_list330[66]=t70;
t67=t4*t99;
t231=t242*t101;
t236=t231+t67;
t67=t1*t236;
t231=t14*t165;
t236=t231+t67;
t67=int_v_oo2zeta12*t155;
t243=t67+t236;
t236=t1*t99;
t244=t4*t168;
t251=t244+t236;
t236=t242*t165;
t244=t236+t251;
t236=t4*t244;
t244=t236+t243;
t236=t1*t101;
t243=t4*t165;
t251=t243+t236;
t236=t242*t155;
t243=t236+t251;
t236=t242*t243;
t243=t236+t244;
int_v_list330[65]=t243;
t236=t14*t184;
t244=int_v_oo2zeta12*t185;
t251=t244+t236;
t252=t4*t191;
t253=t242*t184;
t254=t253+t252;
t252=t4*t254;
t253=t252+t251;
t251=t4*t184;
t252=t242*t185;
t254=t252+t251;
t251=t242*t254;
t252=t251+t253;
int_v_list330[64]=t252;
t251=t9*t54;
t54=t4*t127;
t253=t54+t251;
t54=t242*t129;
t251=t54+t253;
t54=t24*t251;
t251=t14*t197;
t253=t251+t54;
t54=int_v_oo2zeta12*t200;
t254=t54+t253;
t253=t24*t127;
t255=t4*t204;
t256=t255+t253;
t253=t242*t197;
t255=t253+t256;
t253=t4*t255;
t255=t253+t254;
t253=t24*t129;
t254=t4*t197;
t256=t254+t253;
t253=t242*t200;
t254=t253+t256;
t253=t242*t254;
t254=t253+t255;
int_v_list330[63]=t254;
t253=t4*t162;
t255=t82+t253;
t82=t242*t163;
t253=t82+t255;
t82=t9*t253;
t253=t14*t211;
t255=t253+t82;
t82=int_v_oo2zeta12*t214;
t256=t82+t255;
t255=t9*t162;
t257=t4*t221;
t258=t257+t255;
t257=t242*t211;
t259=t257+t258;
t257=t4*t259;
t258=t257+t256;
t256=t9*t163;
t257=t4*t211;
t259=t257+t256;
t257=t242*t214;
t260=t257+t259;
t257=t242*t260;
t259=t257+t258;
int_v_list330[62]=t259;
t257=t4*t179;
t258=t242*t181;
t260=t258+t257;
t257=t1*t260;
t258=t14*t226;
t260=t258+t257;
t257=int_v_oo2zeta12*t228;
t261=t257+t260;
t260=t4*t234;
t262=t140+t260;
t140=t242*t226;
t260=t140+t262;
t140=t4*t260;
t260=t140+t261;
t140=t4*t226;
t261=t26+t140;
t26=t242*t228;
t140=t26+t261;
t26=t242*t140;
t140=t26+t260;
int_v_list330[61]=t140;
t26=t14*t239;
t260=int_v_oo2zeta12*t229;
t261=t260+t26;
t262=t4*t86;
t263=t242*t239;
t264=t263+t262;
t262=t4*t264;
t263=t262+t261;
t261=t4*t239;
t262=t242*t229;
t264=t262+t261;
t261=t242*t264;
t262=t261+t263;
int_v_list330[60]=t262;
t261=t25*t42;
t42=t43*t31;
t263=t42+t261;
t42=t4*t263;
t261=t25*t31;
t31=t43*t18;
t18=t31+t261;
t31=t242*t18;
t261=t31+t42;
int_v_list330[59]=t261;
t31=t25*t23;
t23=t43*t19;
t19=t23+t31;
t23=t1*t19;
t19=t25*t81;
t31=t43*t68;
t42=t31+t19;
t19=t4*t42;
t31=t19+t23;
t19=t25*t68;
t68=t43*t72;
t72=t68+t19;
t19=t242*t72;
t68=t19+t31;
int_v_list330[58]=t68;
t19=t25*t114;
t31=t174+t19;
t19=t43*t103;
t81=t19+t31;
t19=t4*t81;
t31=t25*t103;
t103=t180+t31;
t31=t43*t107;
t107=t31+t103;
t31=t242*t107;
t103=t31+t19;
int_v_list330[57]=t103;
t19=t25*t64;
t31=t43*t66;
t114=t31+t19;
t19=t9*t114;
t31=t25*t149;
t149=t43*t134;
t174=t149+t31;
t31=t4*t174;
t149=t31+t19;
t19=t25*t134;
t31=t43*t139;
t134=t31+t19;
t19=t242*t134;
t31=t19+t149;
int_v_list330[56]=t31;
t19=t25*t99;
t99=t209+t19;
t19=t43*t101;
t101=t19+t99;
t19=t1*t101;
t99=t25*t168;
t139=t1*t64;
t64=t139+t99;
t99=t43*t165;
t139=t99+t64;
t64=t4*t139;
t99=t64+t19;
t19=t25*t165;
t64=t1*t66;
t66=t64+t19;
t19=t43*t155;
t64=t19+t66;
t19=t242*t64;
t66=t19+t99;
int_v_list330[55]=t66;
t19=t25*t191;
t99=t102+t19;
t19=t43*t184;
t102=t19+t99;
t19=t4*t102;
t99=t25*t184;
t149=t49+t99;
t49=t43*t185;
t99=t49+t149;
t49=t242*t99;
t149=t49+t19;
int_v_list330[54]=t149;
t19=t25*t127;
t49=t43*t129;
t127=t49+t19;
t19=t24*t127;
t49=t25*t204;
t129=t43*t197;
t155=t129+t49;
t49=t4*t155;
t129=t49+t19;
t19=t25*t197;
t49=t43*t200;
t165=t49+t19;
t19=t242*t165;
t49=t19+t129;
int_v_list330[53]=t49;
t19=t25*t162;
t129=t45+t19;
t19=t43*t163;
t45=t19+t129;
t19=t9*t45;
t45=t25*t221;
t129=t131+t45;
t45=t43*t211;
t131=t45+t129;
t45=t4*t131;
t129=t45+t19;
t45=t25*t211;
t162=t138+t45;
t45=t43*t214;
t138=t45+t162;
t45=t242*t138;
t162=t45+t129;
int_v_list330[52]=t162;
t45=t9*t89;
t89=t25*t179;
t129=t89+t45;
t45=t43*t181;
t89=t45+t129;
t45=t1*t89;
t129=t25*t234;
t163=t255+t129;
t129=t43*t226;
t168=t129+t163;
t129=t4*t168;
t163=t129+t45;
t45=t25*t226;
t129=t256+t45;
t45=t43*t228;
t180=t45+t129;
t45=t242*t180;
t129=t45+t163;
int_v_list330[51]=t129;
t45=t24*t179;
t163=t25*t86;
t86=t163+t45;
t45=t43*t239;
t163=t45+t86;
t45=t4*t163;
t86=t24*t181;
t179=t25*t239;
t181=t179+t86;
t86=t43*t229;
t179=t86+t181;
t86=t242*t179;
t181=t86+t45;
int_v_list330[50]=t181;
t45=t25*t263;
t86=t160+t45;
t45=t43*t18;
t18=t45+t86;
int_v_list330[49]=t18;
t45=t28+t152;
t28=t25*t42;
t42=t28+t45;
t28=t43*t72;
t45=t28+t42;
int_v_list330[48]=t45;
t28=t189+t23;
t23=t194+t28;
t28=t25*t81;
t42=t28+t23;
t23=t43*t107;
t28=t23+t42;
int_v_list330[47]=t28;
t23=t11+t223;
t11=t25*t174;
t42=t11+t23;
t11=t43*t134;
t23=t11+t42;
int_v_list330[46]=t23;
t11=t1*t114;
t42=t231+t11;
t11=t67+t42;
t42=t25*t139;
t67=t42+t11;
t11=t43*t64;
t42=t11+t67;
int_v_list330[45]=t42;
t11=t9*t101;
t64=t236+t11;
t11=t244+t64;
t64=t25*t102;
t67=t64+t11;
t11=t43*t99;
t64=t11+t67;
int_v_list330[44]=t64;
t11=t54+t251;
t54=t25*t155;
t67=t54+t11;
t11=t43*t165;
t54=t11+t67;
int_v_list330[43]=t54;
t11=t1*t127;
t67=t253+t11;
t11=t82+t67;
t67=t25*t131;
t72=t67+t11;
t11=t43*t138;
t67=t11+t72;
int_v_list330[42]=t67;
t11=t258+t19;
t19=t257+t11;
t11=t25*t168;
t72=t11+t19;
t11=t43*t180;
t19=t11+t72;
int_v_list330[41]=t19;
t11=t24*t89;
t72=t26+t11;
t11=t260+t72;
t26=t25*t163;
t72=t26+t11;
t11=t43*t179;
t26=t11+t72;
int_v_list330[40]=t26;
t11=t4*t34;
t72=t242*t35;
t81=t72+t11;
t11=t29*t81;
t72=t4*t35;
t82=t242*t37;
t86=t82+t72;
t72=t8*t86;
t82=t72+t11;
t11=t33+t36;
t33=t4*t5;
t36=t242*t34;
t72=t36+t33;
t33=t4*t72;
t36=t33+t11;
t33=t242*t81;
t72=t33+t36;
t33=t4*t72;
t36=t33+t82;
t33=t3+t41;
t3=t4*t81;
t41=t3+t33;
t3=t242*t86;
t72=t3+t41;
t3=t242*t72;
t41=t3+t36;
int_v_list330[39]=t41;
t3=t4*t75;
t36=t1*t17;
t72=t36+t3;
t3=t242*t71;
t81=t3+t72;
t3=t29*t81;
t72=t12+t15;
t12=t4*t27;
t15=t242*t17;
t82=t15+t12;
t12=t4*t82;
t15=t12+t72;
t12=t4*t17;
t86=t242*t21;
t89=t86+t12;
t12=t242*t89;
t86=t12+t15;
t12=t1*t86;
t15=t12+t3;
t3=t4*t71;
t12=t1*t21;
t86=t12+t3;
t3=t242*t73;
t99=t3+t86;
t3=t8*t99;
t86=t3+t15;
t3=t1*t82;
t15=t69+t3;
t3=t76+t15;
t15=t4*t80;
t82=t1*t27;
t101=t82+t15;
t15=t242*t75;
t102=t15+t101;
t15=t4*t102;
t101=t15+t3;
t3=t242*t81;
t15=t3+t101;
t3=t4*t15;
t15=t3+t86;
t3=t1*t89;
t86=t77+t3;
t3=t83+t86;
t86=t4*t81;
t81=t86+t3;
t3=t242*t99;
t86=t3+t81;
t3=t242*t86;
t81=t3+t15;
int_v_list330[38]=t81;
t3=t4*t109;
t15=t242*t106;
t86=t15+t3;
t3=t29*t86;
t15=t4*t106;
t89=t242*t40;
t99=t89+t15;
t15=t8*t99;
t89=t15+t3;
t3=t110+t104;
t15=t4*t113;
t101=t242*t109;
t102=t101+t15;
t15=t4*t102;
t101=t15+t3;
t3=t242*t86;
t15=t3+t101;
t3=t4*t15;
t15=t3+t89;
t3=t116+t105;
t89=t4*t86;
t86=t89+t3;
t3=t242*t99;
t89=t3+t86;
t3=t242*t89;
t86=t3+t15;
int_v_list330[37]=t86;
t3=t4*t7;
t15=t242*t10;
t89=t15+t3;
t3=t1*t89;
t15=t52+t3;
t3=t58+t15;
t15=t4*t63;
t89=t1*t7;
t99=t89+t15;
t15=t242*t57;
t101=t15+t99;
t15=t4*t101;
t99=t15+t3;
t3=t4*t57;
t15=t1*t10;
t102=t15+t3;
t3=t242*t60;
t107=t3+t102;
t3=t242*t107;
t102=t3+t99;
t3=t9*t102;
t99=t4*t133;
t102=t9*t57;
t114=t102+t99;
t99=t242*t136;
t102=t99+t114;
t99=t29*t102;
t114=t99+t3;
t3=t4*t136;
t99=t62+t3;
t3=t242*t141;
t62=t3+t99;
t3=t8*t62;
t99=t3+t114;
t3=t9*t101;
t101=t137+t3;
t3=t143+t101;
t101=t4*t148;
t114=t74+t101;
t74=t242*t133;
t101=t74+t114;
t74=t4*t101;
t101=t74+t3;
t3=t242*t102;
t74=t3+t101;
t3=t4*t74;
t74=t3+t99;
t3=t9*t107;
t99=t144+t3;
t3=t151+t99;
t99=t4*t102;
t101=t99+t3;
t3=t242*t62;
t62=t3+t101;
t3=t242*t62;
t62=t3+t74;
int_v_list330[36]=t62;
t3=t93+t87;
t74=t4*t98;
t99=t242*t92;
t101=t99+t74;
t74=t4*t101;
t99=t74+t3;
t3=t4*t92;
t74=t242*t95;
t102=t74+t3;
t3=t242*t102;
t74=t3+t99;
t3=t1*t74;
t74=t1*t92;
t99=t4*t169;
t107=t99+t74;
t74=t242*t167;
t99=t74+t107;
t74=t29*t99;
t107=t74+t3;
t3=t1*t95;
t74=t4*t167;
t114=t74+t3;
t3=t242*t159;
t74=t3+t114;
t3=t8*t74;
t114=t3+t107;
t3=t1*t101;
t101=t164+t3;
t3=t22+t101;
t101=t1*t98;
t107=t4*t172;
t127=t107+t101;
t101=t242*t169;
t107=t101+t127;
t101=t4*t107;
t107=t101+t3;
t3=t242*t99;
t101=t3+t107;
t3=t4*t101;
t101=t3+t114;
t3=t1*t102;
t102=t166+t3;
t3=t48+t102;
t102=t4*t99;
t99=t102+t3;
t3=t242*t74;
t74=t3+t99;
t3=t242*t74;
t74=t3+t101;
int_v_list330[35]=t74;
t3=t4*t182;
t99=t242*t135;
t101=t99+t3;
t3=t29*t101;
t99=t4*t135;
t102=t242*t38;
t107=t102+t99;
t99=t8*t107;
t102=t99+t3;
t3=t188+t183;
t99=t4*t190;
t114=t242*t182;
t127=t114+t99;
t99=t4*t127;
t114=t99+t3;
t3=t242*t101;
t99=t3+t114;
t3=t4*t99;
t99=t3+t102;
t3=t193+t186;
t102=t4*t101;
t101=t102+t3;
t3=t242*t107;
t102=t3+t101;
t3=t242*t102;
t101=t3+t99;
int_v_list330[34]=t101;
t3=t4*t53;
t99=t2+t3;
t3=t242*t55;
t102=t3+t99;
t3=t9*t102;
t99=t112+t3;
t3=t115+t99;
t99=t9*t53;
t102=t4*t126;
t107=t102+t99;
t99=t242*t119;
t102=t99+t107;
t99=t4*t102;
t107=t99+t3;
t3=t9*t55;
t99=t4*t119;
t112=t99+t3;
t3=t242*t121;
t99=t3+t112;
t3=t242*t99;
t112=t3+t107;
t3=t24*t112;
t107=t24*t119;
t112=t4*t196;
t114=t112+t107;
t107=t242*t198;
t112=t107+t114;
t107=t29*t112;
t114=t107+t3;
t3=t24*t121;
t107=t4*t198;
t115=t107+t3;
t3=t242*t199;
t107=t3+t115;
t3=t8*t107;
t115=t3+t114;
t3=t24*t102;
t102=t122+t3;
t3=t147+t102;
t102=t24*t126;
t114=t4*t203;
t122=t114+t102;
t102=t242*t196;
t114=t102+t122;
t102=t4*t114;
t114=t102+t3;
t3=t242*t112;
t102=t3+t114;
t3=t4*t102;
t102=t3+t115;
t3=t24*t99;
t99=t125+t3;
t3=t192+t99;
t99=t4*t112;
t112=t99+t3;
t3=t242*t107;
t99=t3+t112;
t3=t242*t99;
t99=t3+t102;
int_v_list330[33]=t99;
t3=t4*t88;
t102=t242*t90;
t107=t102+t3;
t3=t1*t107;
t102=t146+t3;
t3=t150+t102;
t102=t4*t161;
t107=t91+t102;
t91=t242*t154;
t102=t91+t107;
t91=t4*t102;
t107=t91+t3;
t3=t4*t154;
t91=t94+t3;
t3=t242*t156;
t94=t3+t91;
t3=t242*t94;
t91=t3+t107;
t3=t9*t91;
t91=t9*t154;
t107=t4*t210;
t112=t107+t91;
t91=t242*t212;
t107=t91+t112;
t91=t29*t107;
t112=t91+t3;
t3=t9*t156;
t91=t4*t212;
t114=t91+t3;
t91=t242*t215;
t115=t91+t114;
t91=t8*t115;
t114=t91+t112;
t91=t9*t102;
t102=t202+t91;
t91=t207+t102;
t102=t9*t161;
t112=t4*t219;
t122=t112+t102;
t112=t242*t210;
t125=t112+t122;
t112=t4*t125;
t122=t112+t91;
t91=t242*t107;
t112=t91+t122;
t91=t4*t112;
t112=t91+t114;
t91=t9*t94;
t94=t13+t91;
t91=t213+t94;
t94=t4*t107;
t107=t94+t91;
t91=t242*t115;
t94=t91+t107;
t91=t242*t94;
t94=t91+t112;
int_v_list330[32]=t94;
t91=t4*t177;
t107=t242*t171;
t112=t107+t91;
t91=t4*t112;
t107=t176+t91;
t91=t4*t171;
t114=t242*t173;
t115=t114+t91;
t91=t242*t115;
t114=t91+t107;
t91=t1*t114;
t107=t4*t225;
t114=t178+t107;
t107=t242*t227;
t122=t107+t114;
t107=t29*t122;
t114=t107+t91;
t91=t4*t227;
t107=t132+t91;
t91=t242*t230;
t125=t91+t107;
t91=t8*t125;
t107=t91+t114;
t91=t1*t112;
t112=t39+t91;
t91=t218+t112;
t112=t4*t233;
t114=t187+t112;
t112=t242*t225;
t127=t112+t114;
t112=t4*t127;
t114=t112+t91;
t91=t242*t122;
t112=t91+t114;
t91=t4*t112;
t112=t91+t107;
t91=t1*t115;
t107=t47+t91;
t91=t222+t107;
t107=t4*t122;
t114=t107+t91;
t91=t242*t125;
t107=t91+t114;
t91=t242*t107;
t107=t91+t112;
int_v_list330[31]=t107;
t91=t4*t238;
t112=t242*t240;
t114=t112+t91;
t91=t29*t114;
t112=t4*t240;
t115=t242*t216;
t122=t115+t112;
t112=t8*t122;
t115=t112+t91;
t91=t4*t32;
t112=t242*t238;
t125=t112+t91;
t91=t4*t125;
t112=t241+t91;
t91=t242*t114;
t125=t91+t112;
t91=t4*t125;
t112=t91+t115;
t91=t4*t114;
t114=t235+t91;
t91=t242*t122;
t115=t91+t114;
t91=t242*t115;
t114=t91+t112;
int_v_list330[30]=t114;
t91=t25*t34;
t112=t43*t35;
t115=t112+t91;
t91=t14*t115;
t112=t25*t35;
t35=t43*t37;
t37=t35+t112;
t35=int_v_oo2zeta12*t37;
t112=t35+t91;
t35=t25*t5;
t5=t43*t34;
t34=t5+t35;
t5=t4*t34;
t35=t242*t115;
t91=t35+t5;
t5=t4*t91;
t35=t5+t112;
t5=t4*t115;
t91=t242*t37;
t112=t91+t5;
t5=t242*t112;
t91=t5+t35;
int_v_list330[29]=t91;
t5=t25*t75;
t35=t43*t71;
t112=t35+t5;
t5=t14*t112;
t35=t25*t27;
t27=t43*t17;
t122=t27+t35;
t27=t4*t122;
t35=t25*t17;
t17=t43*t21;
t21=t17+t35;
t17=t242*t21;
t35=t17+t27;
t17=t1*t35;
t27=t17+t5;
t5=t25*t71;
t17=t43*t73;
t35=t17+t5;
t5=int_v_oo2zeta12*t35;
t17=t5+t27;
t5=t25*t80;
t27=t43*t75;
t71=t27+t5;
t5=t4*t71;
t27=t1*t122;
t73=t27+t5;
t5=t242*t112;
t75=t5+t73;
t5=t4*t75;
t73=t5+t17;
t5=t4*t112;
t17=t1*t21;
t75=t17+t5;
t5=t242*t35;
t80=t5+t75;
t5=t242*t80;
t75=t5+t73;
int_v_list330[28]=t75;
t5=t25*t109;
t73=t36+t5;
t5=t43*t106;
t36=t5+t73;
t5=t14*t36;
t73=t25*t106;
t80=t12+t73;
t12=t43*t40;
t40=t12+t80;
t12=int_v_oo2zeta12*t40;
t73=t12+t5;
t5=t25*t113;
t12=t82+t5;
t5=t43*t109;
t80=t5+t12;
t5=t4*t80;
t12=t242*t36;
t82=t12+t5;
t5=t4*t82;
t12=t5+t73;
t5=t4*t36;
t73=t242*t40;
t82=t73+t5;
t5=t242*t82;
t73=t5+t12;
int_v_list330[27]=t73;
t5=t25*t63;
t12=t43*t57;
t82=t12+t5;
t5=t4*t82;
t12=t25*t7;
t7=t43*t10;
t10=t7+t12;
t7=t1*t10;
t10=t7+t5;
t5=t25*t57;
t12=t43*t60;
t57=t12+t5;
t5=t242*t57;
t12=t5+t10;
t5=t9*t12;
t10=t25*t133;
t12=t43*t136;
t106=t12+t10;
t10=t14*t106;
t12=t10+t5;
t5=t25*t136;
t10=t43*t141;
t109=t10+t5;
t5=int_v_oo2zeta12*t109;
t10=t5+t12;
t5=t9*t82;
t12=t25*t148;
t113=t43*t133;
t125=t113+t12;
t12=t4*t125;
t113=t12+t5;
t5=t242*t106;
t12=t5+t113;
t5=t4*t12;
t12=t5+t10;
t5=t9*t57;
t10=t4*t106;
t113=t10+t5;
t5=t242*t109;
t10=t5+t113;
t5=t242*t10;
t10=t5+t12;
int_v_list330[26]=t10;
t5=t25*t98;
t12=t89+t5;
t5=t43*t92;
t89=t5+t12;
t5=t4*t89;
t12=t25*t92;
t98=t15+t12;
t12=t43*t95;
t15=t12+t98;
t12=t242*t15;
t95=t12+t5;
t5=t1*t95;
t12=t44*t89;
t95=t51*t15;
t98=t95+t12;
t12=t14*t98;
t95=t12+t5;
t5=t25*t167;
t12=t1*t60;
t60=t12+t5;
t5=t43*t159;
t12=t5+t60;
t5=int_v_oo2zeta12*t12;
t60=t5+t95;
t5=t1*t89;
t95=t25*t172;
t113=t1*t63;
t63=t113+t95;
t95=t43*t169;
t113=t95+t63;
t63=t4*t113;
t95=t63+t5;
t5=t242*t98;
t63=t5+t95;
t5=t4*t63;
t63=t5+t60;
t5=t1*t15;
t60=t4*t98;
t95=t60+t5;
t5=t242*t12;
t60=t5+t95;
t5=t242*t60;
t60=t5+t63;
int_v_list330[25]=t60;
t5=t25*t182;
t63=t9*t92;
t92=t63+t5;
t5=t43*t135;
t63=t5+t92;
t5=t14*t63;
t92=t25*t135;
t95=t97+t92;
t92=t43*t38;
t38=t92+t95;
t92=int_v_oo2zeta12*t38;
t95=t92+t5;
t5=t25*t190;
t92=t108+t5;
t5=t43*t182;
t97=t5+t92;
t5=t4*t97;
t92=t242*t63;
t108=t92+t5;
t5=t4*t108;
t92=t5+t95;
t5=t4*t63;
t95=t242*t38;
t108=t95+t5;
t5=t242*t108;
t95=t5+t92;
int_v_list330[24]=t95;
t5=t25*t53;
t53=t43*t55;
t55=t53+t5;
t5=t9*t55;
t53=t25*t126;
t92=t43*t119;
t108=t92+t53;
t53=t4*t108;
t92=t53+t5;
t5=t25*t119;
t53=t43*t121;
t119=t53+t5;
t5=t242*t119;
t53=t5+t92;
t5=t24*t53;
t53=t25*t196;
t92=t43*t198;
t121=t92+t53;
t53=t14*t121;
t92=t53+t5;
t5=t25*t198;
t53=t43*t199;
t126=t53+t5;
t5=int_v_oo2zeta12*t126;
t53=t5+t92;
t5=t24*t108;
t92=t25*t203;
t127=t43*t196;
t131=t127+t92;
t92=t4*t131;
t127=t92+t5;
t5=t242*t121;
t92=t5+t127;
t5=t4*t92;
t92=t5+t53;
t5=t24*t119;
t53=t4*t121;
t127=t53+t5;
t5=t242*t126;
t53=t5+t127;
t5=t242*t53;
t53=t5+t92;
int_v_list330[23]=t53;
t5=t25*t88;
t92=t2+t5;
t2=t43*t90;
t5=t2+t92;
t2=t1*t5;
t92=t25*t161;
t127=t56+t92;
t56=t43*t154;
t92=t56+t127;
t56=t4*t92;
t127=t56+t2;
t2=t25*t154;
t56=t59+t2;
t2=t43*t156;
t59=t2+t56;
t2=t242*t59;
t56=t2+t127;
t2=t9*t56;
t56=t25*t210;
t127=t124+t56;
t56=t43*t212;
t124=t56+t127;
t56=t14*t124;
t127=t56+t2;
t2=t25*t212;
t56=t130+t2;
t2=t43*t215;
t130=t2+t56;
t2=int_v_oo2zeta12*t130;
t56=t2+t127;
t2=t9*t92;
t127=t25*t219;
t132=t142+t127;
t127=t43*t210;
t133=t127+t132;
t127=t4*t133;
t132=t127+t2;
t127=t242*t124;
t134=t127+t132;
t127=t4*t134;
t132=t127+t56;
t56=t9*t59;
t127=t4*t124;
t134=t127+t56;
t127=t242*t130;
t135=t127+t134;
t127=t242*t135;
t134=t127+t132;
int_v_list330[22]=t134;
t127=t9*t88;
t88=t25*t177;
t132=t88+t127;
t88=t43*t171;
t127=t88+t132;
t88=t4*t127;
t132=t9*t90;
t90=t25*t171;
t135=t90+t132;
t90=t43*t173;
t132=t90+t135;
t90=t242*t132;
t135=t90+t88;
t88=t1*t135;
t90=t44*t127;
t44=t51*t132;
t51=t44+t90;
t44=t14*t51;
t90=t44+t88;
t44=t25*t227;
t88=t3+t44;
t3=t43*t230;
t44=t3+t88;
t3=int_v_oo2zeta12*t44;
t88=t3+t90;
t3=t1*t127;
t90=t25*t233;
t135=t102+t90;
t90=t43*t225;
t102=t90+t135;
t90=t4*t102;
t135=t90+t3;
t3=t242*t51;
t90=t3+t135;
t3=t4*t90;
t90=t3+t88;
t3=t1*t132;
t88=t4*t51;
t135=t88+t3;
t3=t242*t44;
t88=t3+t135;
t3=t242*t88;
t88=t3+t90;
int_v_list330[21]=t88;
t3=t24*t171;
t90=t25*t238;
t135=t90+t3;
t3=t43*t240;
t90=t3+t135;
t3=t14*t90;
t14=t24*t173;
t135=t25*t240;
t136=t135+t14;
t14=t43*t216;
t135=t14+t136;
t14=int_v_oo2zeta12*t135;
t136=t14+t3;
t3=t24*t177;
t14=t25*t32;
t32=t14+t3;
t3=t43*t238;
t14=t3+t32;
t3=t4*t14;
t32=t242*t90;
t138=t32+t3;
t3=t4*t138;
t32=t3+t136;
t3=t4*t90;
t136=t242*t135;
t138=t136+t3;
t3=t242*t138;
t136=t3+t32;
int_v_list330[20]=t136;
t3=t25*t34;
t32=t11+t3;
t3=t43*t115;
t11=t3+t32;
t3=t4*t11;
t32=t25*t115;
t34=t33+t32;
t32=t43*t37;
t33=t32+t34;
t32=t242*t33;
t34=t32+t3;
int_v_list330[19]=t34;
t3=t76+t69;
t32=t25*t71;
t69=t32+t3;
t3=t43*t112;
t32=t3+t69;
t3=t4*t32;
t69=t25*t122;
t71=t72+t69;
t69=t43*t21;
t21=t69+t71;
t69=t1*t21;
t21=t69+t3;
t3=t83+t77;
t71=t25*t112;
t72=t71+t3;
t3=t43*t35;
t71=t3+t72;
t3=t242*t71;
t72=t3+t21;
int_v_list330[18]=t72;
t3=t104+t27;
t21=t110+t3;
t3=t25*t80;
t27=t3+t21;
t3=t43*t36;
t21=t3+t27;
t3=t4*t21;
t27=t105+t17;
t17=t116+t27;
t27=t25*t36;
t76=t27+t17;
t17=t43*t40;
t27=t17+t76;
t17=t242*t27;
t76=t17+t3;
int_v_list330[17]=t76;
t3=t58+t52;
t17=t25*t82;
t52=t17+t3;
t3=t43*t57;
t17=t3+t52;
t3=t9*t17;
t52=t143+t137;
t58=t25*t125;
t77=t58+t52;
t52=t43*t106;
t58=t52+t77;
t52=t4*t58;
t77=t52+t3;
t3=t151+t144;
t52=t25*t106;
t80=t52+t3;
t3=t43*t109;
t52=t3+t80;
t3=t242*t52;
t80=t3+t77;
int_v_list330[16]=t80;
t3=t87+t7;
t7=t93+t3;
t3=t25*t89;
t77=t3+t7;
t3=t43*t15;
t7=t3+t77;
t3=t1*t7;
t77=t1*t82;
t82=t164+t77;
t77=t22+t82;
t22=t25*t113;
t82=t22+t77;
t22=t43*t98;
t77=t22+t82;
t22=t4*t77;
t82=t22+t3;
t3=t1*t57;
t22=t166+t3;
t3=t48+t22;
t22=t25*t98;
t48=t22+t3;
t3=t43*t12;
t22=t3+t48;
t3=t242*t22;
t48=t3+t82;
int_v_list330[15]=t48;
t3=t9*t89;
t57=t183+t3;
t3=t188+t57;
t57=t25*t97;
t82=t57+t3;
t3=t43*t63;
t57=t3+t82;
t3=t4*t57;
t82=t9*t15;
t15=t186+t82;
t82=t193+t15;
t15=t25*t63;
t83=t15+t82;
t15=t43*t38;
t82=t15+t83;
t15=t242*t82;
t83=t15+t3;
int_v_list330[14]=t83;
t3=t25*t108;
t15=t120+t3;
t3=t43*t119;
t87=t3+t15;
t3=t24*t87;
t15=t25*t131;
t89=t201+t15;
t15=t43*t121;
t93=t15+t89;
t15=t4*t93;
t89=t15+t3;
t3=t25*t121;
t15=t206+t3;
t3=t43*t126;
t97=t3+t15;
t3=t242*t97;
t15=t3+t89;
int_v_list330[13]=t15;
t3=t1*t55;
t55=t146+t3;
t3=t150+t55;
t55=t25*t92;
t89=t55+t3;
t3=t43*t59;
t55=t3+t89;
t3=t9*t55;
t55=t1*t108;
t59=t202+t55;
t55=t207+t59;
t59=t25*t133;
t89=t59+t55;
t55=t43*t124;
t59=t55+t89;
t55=t4*t59;
t89=t55+t3;
t55=t1*t119;
t92=t13+t55;
t13=t213+t92;
t55=t25*t124;
t92=t55+t13;
t13=t43*t130;
t55=t13+t92;
t13=t242*t55;
t92=t13+t89;
int_v_list330[12]=t92;
t13=t9*t5;
t5=t16+t13;
t13=t20+t5;
t5=t25*t127;
t16=t5+t13;
t5=t43*t132;
t13=t5+t16;
t5=t1*t13;
t16=t39+t2;
t2=t218+t16;
t16=t25*t102;
t20=t16+t2;
t2=t43*t51;
t16=t2+t20;
t2=t4*t16;
t20=t2+t5;
t2=t47+t56;
t5=t222+t2;
t2=t25*t51;
t39=t2+t5;
t2=t43*t44;
t5=t2+t39;
t2=t242*t5;
t39=t2+t20;
int_v_list330[11]=t39;
t2=t24*t127;
t20=t157+t2;
t2=t220+t20;
t20=t25*t14;
t14=t20+t2;
t2=t43*t90;
t20=t2+t14;
t2=t4*t20;
t4=t24*t132;
t14=t30+t4;
t4=t232+t14;
t14=t25*t90;
t30=t14+t4;
t4=t43*t135;
t14=t4+t30;
t4=t242*t14;
t30=t4+t2;
int_v_list330[10]=t30;
t2=t29*t115;
t4=t8*t37;
t37=t4+t2;
t2=t25*t11;
t4=t2+t37;
t2=t43*t33;
t11=t2+t4;
int_v_list330[9]=t11;
t2=t29*t112;
t4=t8*t35;
t33=t4+t2;
t2=t25*t32;
t4=t2+t33;
t2=t43*t71;
t32=t2+t4;
int_v_list330[8]=t32;
t2=t29*t36;
t4=t69+t2;
t2=t8*t40;
t33=t2+t4;
t2=t25*t21;
t4=t2+t33;
t2=t43*t27;
t21=t2+t4;
int_v_list330[7]=t21;
t2=t29*t106;
t4=t8*t109;
t27=t4+t2;
t2=t25*t58;
t4=t2+t27;
t2=t43*t52;
t27=t2+t4;
int_v_list330[6]=t27;
t2=t29*t98;
t4=t1*t17;
t17=t4+t2;
t2=t8*t12;
t4=t2+t17;
t2=t25*t77;
t12=t2+t4;
t2=t43*t22;
t4=t2+t12;
int_v_list330[5]=t4;
t2=t9*t7;
t7=t29*t63;
t9=t7+t2;
t2=t8*t38;
t7=t2+t9;
t2=t25*t57;
t9=t2+t7;
t2=t43*t82;
t7=t2+t9;
int_v_list330[4]=t7;
t2=t29*t121;
t9=t8*t126;
t12=t9+t2;
t2=t25*t93;
t9=t2+t12;
t2=t43*t97;
t12=t2+t9;
int_v_list330[3]=t12;
t2=t29*t124;
t9=t1*t87;
t1=t9+t2;
t2=t8*t130;
t9=t2+t1;
t1=t25*t59;
t2=t1+t9;
t1=t43*t55;
t9=t1+t2;
int_v_list330[2]=t9;
t1=t29*t51;
t2=t3+t1;
t1=t8*t44;
t3=t1+t2;
t1=t25*t16;
t2=t1+t3;
t1=t43*t5;
t3=t1+t2;
int_v_list330[1]=t3;
t1=t24*t13;
t2=t29*t90;
t5=t2+t1;
t1=t8*t135;
t2=t1+t5;
t1=t25*t20;
t5=t1+t2;
t1=t43*t14;
t2=t1+t5;
int_v_list330[0]=t2;
return 1;}
��������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/oint3/i3333AB.cc����������������������������������������������������0000644�0013352�0000144�00000056716�07713556646�020355� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
int sc::BuildIntV3::i3333eAB(){
/* the cost is 1291 */
double t1;
double t2;
double t3;
double t4;
double t5;
double t6;
double t7;
double t8;
double t9;
double t10;
double t11;
double t12;
double t13;
double t14;
double t15;
double t16;
double t17;
double t18;
double t19;
double t20;
double t21;
double t22;
double t23;
double t24;
double t25;
double t26;
double t27;
double t28;
double t29;
double t30;
double t31;
double t32;
double t33;
double t34;
double t35;
double t36;
double t37;
double t38;
double t39;
double t40;
double t41;
double t42;
double t43;
double t44;
double t45;
double t46;
double t47;
double t48;
double t49;
double t50;
double t51;
double t52;
double t53;
double t54;
double t55;
double t56;
double t57;
double t58;
double t59;
double t60;
double t61;
double t62;
double t63;
double t64;
double t65;
double t66;
double t67;
double t68;
double t69;
double t70;
double t71;
double t72;
double t73;
double t74;
double t75;
double t76;
double t77;
double t78;
double t79;
double t80;
double t81;
double t82;
double t83;
double t84;
double t85;
double t86;
double t87;
double t88;
double t89;
double t90;
double t91;
double t92;
double t93;
double t94;
double t95;
double t96;
double t97;
double t98;
double t99;
double t100;
double t101;
double t102;
double t103;
double t104;
double t105;
double t106;
double t107;
double t108;
double t109;
double t110;
double t111;
double t112;
double t113;
double t114;
double t115;
double t116;
double t117;
double t118;
double t119;
double t120;
double t121;
double t122;
double t123;
double t124;
double t125;
double t126;
double t127;
double t128;
double t129;
double t130;
double t131;
double t132;
double t133;
double t134;
double t135;
double t136;
double t137;
double t138;
double t139;
double t140;
double t141;
double t142;
double t143;
double t144;
double t145;
double t146;
double t147;
double t148;
double t149;
double t150;
double t151;
double t152;
double t153;
double t154;
double t155;
double t156;
double t157;
double t158;
double t159;
double t160;
double t161;
double t162;
double t163;
double t164;
double t165;
double t166;
double t167;
double t168;
double t169;
double t170;
double t171;
double t172;
double t173;
double t174;
double t175;
double t176;
double t177;
double t178;
double t179;
double t180;
double t181;
double t182;
double t183;
double t184;
double t185;
double t186;
double t187;
double t188;
double t189;
double t190;
double t191;
double t192;
double t193;
double t194;
double t195;
double t196;
double t197;
double t198;
t1=0.5*int_v_ooze;
double***restrictxx int_v_list0=int_v_list(0);
double**restrictxx int_v_list00=int_v_list0[0];
double*restrictxx int_v_list003=int_v_list00[3];
t2=t1*int_v_list003[0];
t3=int_v_W0-int_v_p340;
double*restrictxx int_v_list004=int_v_list00[4];
t4=t3*int_v_list004[0];
t5=int_v_p340-int_v_r30;
t6=t5*int_v_list003[0];
t7=t6+t4;
t4=int_v_W0-int_v_p120;
t6=t4*t7;
t8=t6+t2;
t6=2*int_v_ooze;
t9=t6*0.5;
t10=t9*t8;
t11=int_v_zeta12*int_v_ooze;
t12=int_v_oo2zeta34*t11;
t11=(-1)*t12;
t12=t11*int_v_list003[0];
double*restrictxx int_v_list002=int_v_list00[2];
t13=int_v_oo2zeta34*int_v_list002[0];
t14=t13+t12;
t12=t3*t7;
t13=t12+t14;
t12=t3*int_v_list003[0];
t15=t5*int_v_list002[0];
t16=t15+t12;
t12=t5*t16;
t15=t12+t13;
t12=int_v_zeta34*int_v_ooze;
t13=int_v_oo2zeta12*t12;
t12=(-1)*t13;
t13=t12*t15;
t17=t13+t10;
t10=t11*int_v_list002[0];
double*restrictxx int_v_list001=int_v_list00[1];
t18=int_v_oo2zeta34*int_v_list001[0];
t19=t18+t10;
t10=t3*t16;
t18=t10+t19;
t10=t3*int_v_list002[0];
t20=t5*int_v_list001[0];
t21=t20+t10;
t10=t5*t21;
t20=t10+t18;
t10=int_v_oo2zeta12*t20;
t18=t10+t17;
t17=t9*t7;
t22=t11*int_v_list004[0];
t23=int_v_oo2zeta34*int_v_list003[0];
t24=t23+t22;
double*restrictxx int_v_list005=int_v_list00[5];
t22=t3*int_v_list005[0];
t23=t5*int_v_list004[0];
t25=t23+t22;
t22=t3*t25;
t23=t22+t24;
t22=t5*t7;
t26=t22+t23;
t22=t4*t26;
t23=t22+t17;
t17=t4*t23;
t22=t17+t18;
t17=int_v_ooze*3;
t18=0.5*t17;
t17=t18*t22;
t27=t18*t15;
t28=int_v_zeta12*t6;
t29=int_v_oo2zeta34*t28;
t28=t29*(-1);
t29=t28*t7;
t30=int_v_oo2zeta34*2;
t31=t30*t16;
t32=t31+t29;
t29=t3*t26;
t31=t29+t32;
t29=t5*t15;
t32=t29+t31;
t29=t4*t32;
t31=t29+t27;
t27=int_v_zeta34*t6;
t6=int_v_oo2zeta12*t27;
t27=(-1)*t6;
t6=t27*t31;
t29=t6+t17;
t6=t18*t20;
t17=t28*t16;
t33=t30*t21;
t34=t33+t17;
t17=t3*t15;
t33=t17+t34;
t17=t5*t20;
t34=t17+t33;
t17=t4*t34;
t33=t17+t6;
t6=int_v_oo2zeta12*2;
t17=t6*t33;
t35=t17+t29;
t17=t18*t23;
t29=t12*t32;
t36=t29+t17;
t17=int_v_oo2zeta12*t34;
t37=t17+t36;
t36=t18*t26;
t38=t28*t25;
t39=t30*t7;
t40=t39+t38;
t38=t11*int_v_list005[0];
t39=int_v_oo2zeta34*int_v_list004[0];
t41=t39+t38;
double*restrictxx int_v_list006=int_v_list00[6];
t38=t3*int_v_list006[0];
t39=t5*int_v_list005[0];
t42=t39+t38;
t38=t3*t42;
t39=t38+t41;
t38=t5*t25;
t43=t38+t39;
t38=t3*t43;
t3=t38+t40;
t38=t5*t26;
t5=t38+t3;
t3=t4*t5;
t38=t3+t36;
t3=t4*t38;
t36=t3+t37;
t3=t4*t36;
t37=t3+t35;
double***restrictxx int_v_list3=int_v_list(3);
double**restrictxx int_v_list33=int_v_list3[3];
double*restrictxx int_v_list330=int_v_list33[0];
int_v_list330[99]=t37;
t3=int_v_W2-int_v_p342;
t35=t3*int_v_list004[0];
t39=int_v_p342-int_v_r32;
t40=t39*int_v_list003[0];
t44=t40+t35;
t35=t4*t44;
t40=t1*t35;
t45=t3*t7;
t46=t39*t16;
t47=t46+t45;
t45=t12*t47;
t46=t45+t40;
t48=t3*t16;
t49=t39*t21;
t50=t49+t48;
t48=int_v_oo2zeta12*t50;
t49=t48+t46;
t46=t1*t44;
t51=t3*t25;
t52=t39*t7;
t53=t52+t51;
t51=t4*t53;
t52=t51+t46;
t51=t4*t52;
t54=t51+t49;
t49=t9*t54;
t51=t9*t47;
t55=t3*t26;
t56=t39*t15;
t57=t56+t55;
t55=t4*t57;
t56=t55+t51;
t55=t27*t56;
t58=t55+t49;
t55=t9*t50;
t59=t3*t15;
t60=t39*t20;
t61=t60+t59;
t59=t4*t61;
t60=t59+t55;
t59=t6*t60;
t62=t59+t58;
t58=t9*t52;
t59=t12*t57;
t63=t59+t58;
t64=int_v_oo2zeta12*t61;
t65=t64+t63;
t63=t9*t53;
t66=t3*t43;
t67=t39*t26;
t68=t67+t66;
t66=t4*t68;
t67=t66+t63;
t66=t4*t67;
t69=t66+t65;
t65=t4*t69;
t66=t65+t62;
int_v_list330[98]=t66;
t62=int_v_W1-int_v_p341;
t65=t62*int_v_list004[0];
t70=int_v_p341-int_v_r31;
t71=t70*int_v_list003[0];
t72=t71+t65;
t65=t4*t72;
t71=t1*t65;
t73=t62*t7;
t74=t70*t16;
t75=t74+t73;
t73=t12*t75;
t74=t73+t71;
t76=t62*t16;
t77=t70*t21;
t78=t77+t76;
t76=int_v_oo2zeta12*t78;
t77=t76+t74;
t74=t1*t72;
t79=t62*t25;
t80=t70*t7;
t81=t80+t79;
t79=t4*t81;
t80=t79+t74;
t79=t4*t80;
t82=t79+t77;
t77=t9*t82;
t79=t9*t75;
t83=t62*t26;
t84=t70*t15;
t85=t84+t83;
t83=t4*t85;
t84=t83+t79;
t83=t27*t84;
t86=t83+t77;
t83=t9*t78;
t87=t62*t15;
t88=t70*t20;
t89=t88+t87;
t87=t4*t89;
t88=t87+t83;
t87=t6*t88;
t90=t87+t86;
t86=t9*t80;
t87=t12*t85;
t91=t87+t86;
t92=int_v_oo2zeta12*t89;
t93=t92+t91;
t91=t9*t81;
t94=t62*t43;
t43=t70*t26;
t95=t43+t94;
t43=t4*t95;
t94=t43+t91;
t43=t4*t94;
t96=t43+t93;
t43=t4*t96;
t93=t43+t90;
int_v_list330[97]=t93;
t43=t3*t44;
t90=t14+t43;
t43=t3*int_v_list003[0];
t97=t39*int_v_list002[0];
t98=t97+t43;
t43=t39*t98;
t97=t43+t90;
t43=t12*t97;
t90=t3*t98;
t99=t19+t90;
t90=t3*int_v_list002[0];
t100=t39*int_v_list001[0];
t101=t100+t90;
t90=t39*t101;
t100=t90+t99;
t90=int_v_oo2zeta12*t100;
t99=t90+t43;
t102=t3*int_v_list005[0];
t103=t39*int_v_list004[0];
t104=t103+t102;
t102=t3*t104;
t103=t24+t102;
t102=t39*t44;
t105=t102+t103;
t102=t4*t105;
t103=t4*t102;
t106=t103+t99;
t103=t1*t106;
t107=t1*t97;
t108=t11*t7;
t109=int_v_oo2zeta34*t16;
t110=t109+t108;
t108=t3*t53;
t109=t108+t110;
t108=t39*t47;
t111=t108+t109;
t108=t4*t111;
t109=t108+t107;
t108=t27*t109;
t112=t108+t103;
t108=t1*t100;
t113=t11*t16;
t16=int_v_oo2zeta34*t21;
t21=t16+t113;
t16=t3*t47;
t113=t16+t21;
t16=t39*t50;
t114=t16+t113;
t16=t4*t114;
t113=t16+t108;
t16=t6*t113;
t115=t16+t112;
t16=t1*t102;
t112=t12*t111;
t116=t112+t16;
t117=int_v_oo2zeta12*t114;
t118=t117+t116;
t116=t1*t105;
t119=t11*t25;
t120=int_v_oo2zeta34*t7;
t121=t120+t119;
t119=t3*t42;
t120=t39*t25;
t122=t120+t119;
t119=t3*t122;
t120=t119+t121;
t119=t39*t53;
t122=t119+t120;
t119=t4*t122;
t120=t119+t116;
t119=t4*t120;
t123=t119+t118;
t118=t4*t123;
t119=t118+t115;
int_v_list330[96]=t119;
t115=t3*t72;
t118=t62*int_v_list003[0];
t124=t70*int_v_list002[0];
t125=t124+t118;
t118=t39*t125;
t124=t118+t115;
t115=t12*t124;
t118=t3*t125;
t126=t62*int_v_list002[0];
t127=t70*int_v_list001[0];
t128=t127+t126;
t126=t39*t128;
t127=t126+t118;
t118=int_v_oo2zeta12*t127;
t126=t118+t115;
t129=t62*int_v_list005[0];
t130=t70*int_v_list004[0];
t131=t130+t129;
t129=t3*t131;
t130=t39*t72;
t132=t130+t129;
t129=t4*t132;
t130=t4*t129;
t133=t130+t126;
t126=t1*t133;
t130=t1*t124;
t134=t3*t81;
t135=t39*t75;
t136=t135+t134;
t134=t4*t136;
t135=t134+t130;
t130=t27*t135;
t134=t130+t126;
t126=t1*t127;
t130=t3*t75;
t137=t39*t78;
t138=t137+t130;
t130=t4*t138;
t137=t130+t126;
t126=t6*t137;
t130=t126+t134;
t126=t1*t129;
t134=t12*t136;
t139=t134+t126;
t126=int_v_oo2zeta12*t138;
t140=t126+t139;
t139=t1*t132;
t141=t62*t42;
t42=t70*t25;
t25=t42+t141;
t42=t3*t25;
t141=t39*t81;
t142=t141+t42;
t42=t4*t142;
t141=t42+t139;
t42=t4*t141;
t139=t42+t140;
t42=t4*t139;
t140=t42+t130;
int_v_list330[95]=t140;
t42=t62*t72;
t130=t14+t42;
t14=t70*t125;
t42=t14+t130;
t14=t12*t42;
t130=t62*t125;
t143=t19+t130;
t19=t70*t128;
t130=t19+t143;
t19=int_v_oo2zeta12*t130;
t143=t19+t14;
t144=t62*t131;
t145=t24+t144;
t24=t70*t72;
t144=t24+t145;
t24=t4*t144;
t145=t4*t24;
t146=t145+t143;
t145=t1*t146;
t147=t1*t42;
t148=t62*t81;
t149=t110+t148;
t110=t70*t75;
t148=t110+t149;
t110=t4*t148;
t149=t110+t147;
t110=t27*t149;
t150=t110+t145;
t110=t1*t130;
t151=t62*t75;
t152=t21+t151;
t21=t70*t78;
t151=t21+t152;
t21=t4*t151;
t152=t21+t110;
t21=t6*t152;
t153=t21+t150;
t21=t1*t24;
t150=t12*t148;
t154=t150+t21;
t155=int_v_oo2zeta12*t151;
t156=t155+t154;
t154=t1*t144;
t157=t62*t25;
t25=t121+t157;
t121=t70*t81;
t157=t121+t25;
t25=t4*t157;
t121=t25+t154;
t25=t4*t121;
t158=t25+t156;
t25=t4*t158;
t156=t25+t153;
int_v_list330[94]=t156;
t25=t28*t44;
t153=t30*t98;
t159=t153+t25;
t25=t3*t105;
t153=t25+t159;
t25=t39*t97;
t159=t25+t153;
t25=t4*t159;
t153=t27*t25;
t160=t28*t98;
t98=t30*t101;
t101=t98+t160;
t98=t3*t97;
t160=t98+t101;
t98=t39*t100;
t101=t98+t160;
t98=t4*t101;
t160=t6*t98;
t161=t160+t153;
t153=t12*t159;
t160=int_v_oo2zeta12*t101;
t162=t160+t153;
t163=t28*t104;
t164=t30*t44;
t165=t164+t163;
t163=t3*int_v_list006[0];
t164=t39*int_v_list005[0];
t166=t164+t163;
t163=t3*t166;
t164=t41+t163;
t163=t39*t104;
t104=t163+t164;
t163=t3*t104;
t104=t163+t165;
t163=t39*t105;
t164=t163+t104;
t104=t4*t164;
t163=t4*t104;
t165=t163+t162;
t163=t4*t165;
t166=t163+t161;
int_v_list330[93]=t166;
t161=t11*t72;
t163=int_v_oo2zeta34*t125;
t167=t163+t161;
t161=t3*t132;
t163=t161+t167;
t161=t39*t124;
t167=t161+t163;
t161=t4*t167;
t163=t27*t161;
t168=t11*t125;
t169=int_v_oo2zeta34*t128;
t170=t169+t168;
t168=t3*t124;
t169=t168+t170;
t168=t39*t127;
t170=t168+t169;
t168=t4*t170;
t169=t6*t168;
t171=t169+t163;
t163=t12*t167;
t169=int_v_oo2zeta12*t170;
t172=t169+t163;
t173=t11*t131;
t11=int_v_oo2zeta34*t72;
t174=t11+t173;
t11=t62*int_v_list006[0];
t173=t70*int_v_list005[0];
t175=t173+t11;
t11=t3*t175;
t173=t39*t131;
t176=t173+t11;
t11=t3*t176;
t173=t11+t174;
t11=t39*t132;
t174=t11+t173;
t11=t4*t174;
t173=t4*t11;
t176=t173+t172;
t172=t4*t176;
t173=t172+t171;
int_v_list330[92]=t173;
t171=t3*t144;
t172=t39*t42;
t177=t172+t171;
t171=t4*t177;
t172=t27*t171;
t178=t3*t42;
t179=t39*t130;
t180=t179+t178;
t178=t4*t180;
t179=t6*t178;
t181=t179+t172;
t172=t12*t177;
t179=int_v_oo2zeta12*t180;
t182=t179+t172;
t183=t62*t175;
t175=t41+t183;
t41=t70*t131;
t183=t41+t175;
t41=t3*t183;
t3=t39*t144;
t39=t3+t41;
t3=t4*t39;
t41=t4*t3;
t175=t41+t182;
t41=t4*t175;
t182=t41+t181;
int_v_list330[91]=t182;
t41=t28*t72;
t181=t30*t125;
t184=t181+t41;
t41=t62*t144;
t181=t41+t184;
t41=t70*t42;
t184=t41+t181;
t41=t4*t184;
t181=t27*t41;
t185=t28*t125;
t125=t30*t128;
t128=t125+t185;
t125=t62*t42;
t185=t125+t128;
t125=t70*t130;
t128=t125+t185;
t125=t4*t128;
t185=t6*t125;
t186=t185+t181;
t181=t12*t184;
t185=int_v_oo2zeta12*t128;
t187=t185+t181;
t188=t28*t131;
t28=t30*t72;
t30=t28+t188;
t28=t62*t183;
t62=t28+t30;
t28=t70*t144;
t30=t28+t62;
t28=t4*t30;
t62=t4*t28;
t70=t62+t187;
t62=t4*t70;
t4=t62+t186;
int_v_list330[90]=t4;
t62=int_v_W2-int_v_p122;
t131=t62*t36;
int_v_list330[89]=t131;
t183=t1*t22;
t22=t62*t69;
t186=t22+t183;
int_v_list330[88]=t186;
t22=t62*t96;
int_v_list330[87]=t22;
t188=t62*t123;
t189=t49+t188;
int_v_list330[86]=t189;
t49=t1*t82;
t82=t62*t139;
t188=t82+t49;
int_v_list330[85]=t188;
t49=t62*t158;
int_v_list330[84]=t49;
t82=t18*t106;
t106=t62*t165;
t190=t106+t82;
int_v_list330[83]=t190;
t82=t9*t133;
t106=t62*t176;
t133=t106+t82;
int_v_list330[82]=t133;
t106=t62*t175;
t191=t145+t106;
int_v_list330[81]=t191;
t106=t62*t70;
int_v_list330[80]=t106;
t145=int_v_W1-int_v_p121;
t192=t36*t145;
int_v_list330[79]=t192;
t36=t145*t69;
int_v_list330[78]=t36;
t69=t145*t96;
t96=t183+t69;
int_v_list330[77]=t96;
t69=t145*t123;
int_v_list330[76]=t69;
t123=t145*t139;
t139=t1*t54;
t54=t139+t123;
int_v_list330[75]=t54;
t123=t145*t158;
t139=t77+t123;
int_v_list330[74]=t139;
t77=t145*t165;
int_v_list330[73]=t77;
t123=t145*t176;
t158=t103+t123;
int_v_list330[72]=t158;
t103=t145*t175;
t123=t82+t103;
int_v_list330[71]=t123;
t82=t18*t146;
t103=t145*t70;
t70=t103+t82;
int_v_list330[70]=t70;
t82=t12*t31;
t31=int_v_oo2zeta12*t33;
t33=t31+t82;
t31=t62*t38;
t82=t62*t31;
t31=t82+t33;
int_v_list330[69]=t31;
t82=t62*t23;
t103=t1*t82;
t82=t12*t56;
t56=t82+t103;
t103=int_v_oo2zeta12*t60;
t60=t103+t56;
t56=t1*t23;
t146=t62*t67;
t165=t146+t56;
t146=t62*t165;
t165=t146+t60;
int_v_list330[68]=t165;
t60=t12*t84;
t84=int_v_oo2zeta12*t88;
t88=t84+t60;
t146=t62*t94;
t175=t62*t146;
t146=t175+t88;
int_v_list330[67]=t146;
t88=t1*t8;
t8=t62*t52;
t175=t8+t88;
t8=t9*t175;
t175=t12*t109;
t109=t175+t8;
t8=int_v_oo2zeta12*t113;
t113=t8+t109;
t109=t62*t120;
t176=t58+t109;
t58=t62*t176;
t109=t58+t113;
int_v_list330[66]=t109;
t58=t62*t80;
t113=t1*t58;
t58=t12*t135;
t135=t58+t113;
t113=int_v_oo2zeta12*t137;
t137=t113+t135;
t135=t1*t80;
t176=t62*t141;
t183=t176+t135;
t135=t62*t183;
t176=t135+t137;
int_v_list330[65]=t176;
t135=t12*t149;
t137=int_v_oo2zeta12*t152;
t149=t137+t135;
t152=t62*t121;
t183=t62*t152;
t152=t183+t149;
int_v_list330[64]=t152;
t149=t9*t35;
t35=t62*t102;
t183=t35+t149;
t35=t18*t183;
t149=t12*t25;
t25=t149+t35;
t35=int_v_oo2zeta12*t98;
t98=t35+t25;
t25=t18*t102;
t183=t62*t104;
t193=t183+t25;
t25=t62*t193;
t183=t25+t98;
int_v_list330[63]=t183;
t25=t62*t129;
t98=t71+t25;
t25=t9*t98;
t71=t12*t161;
t98=t71+t25;
t25=int_v_oo2zeta12*t168;
t161=t25+t98;
t98=t9*t129;
t168=t62*t11;
t193=t168+t98;
t168=t62*t193;
t193=t168+t161;
int_v_list330[62]=t193;
t161=t62*t24;
t168=t1*t161;
t161=t12*t171;
t171=t161+t168;
t168=int_v_oo2zeta12*t178;
t178=t168+t171;
t171=t62*t3;
t194=t21+t171;
t21=t62*t194;
t171=t21+t178;
int_v_list330[61]=t171;
t21=t12*t41;
t41=int_v_oo2zeta12*t125;
t125=t41+t21;
t178=t62*t28;
t194=t62*t178;
t178=t194+t125;
int_v_list330[60]=t178;
t125=t145*t38;
t38=t62*t125;
int_v_list330[59]=t38;
t194=t145*t23;
t23=t1*t194;
t194=t145*t67;
t67=t62*t194;
t195=t67+t23;
int_v_list330[58]=t195;
t67=t145*t94;
t94=t56+t67;
t56=t62*t94;
int_v_list330[57]=t56;
t67=t145*t52;
t196=t9*t67;
t197=t145*t120;
t120=t62*t197;
t198=t120+t196;
int_v_list330[56]=t198;
t120=t145*t80;
t80=t88+t120;
t88=t1*t80;
t120=t145*t141;
t141=t1*t52;
t52=t141+t120;
t120=t62*t52;
t141=t120+t88;
int_v_list330[55]=t141;
t88=t145*t121;
t120=t86+t88;
t86=t62*t120;
int_v_list330[54]=t86;
t88=t145*t102;
t102=t18*t88;
t121=t145*t104;
t104=t62*t121;
t196=t104+t102;
int_v_list330[53]=t196;
t102=t145*t129;
t104=t40+t102;
t40=t9*t104;
t102=t145*t11;
t11=t16+t102;
t16=t62*t11;
t102=t16+t40;
int_v_list330[52]=t102;
t16=t9*t65;
t65=t145*t24;
t104=t65+t16;
t16=t1*t104;
t65=t145*t3;
t3=t98+t65;
t65=t62*t3;
t98=t65+t16;
int_v_list330[51]=t98;
t16=t18*t24;
t24=t145*t28;
t28=t24+t16;
t16=t62*t28;
int_v_list330[50]=t16;
t24=t145*t125;
t65=t33+t24;
int_v_list330[49]=t65;
t24=t103+t82;
t33=t145*t194;
t82=t33+t24;
int_v_list330[48]=t82;
t24=t60+t23;
t23=t84+t24;
t24=t145*t94;
t33=t24+t23;
int_v_list330[47]=t33;
t23=t8+t175;
t8=t145*t197;
t24=t8+t23;
int_v_list330[46]=t24;
t8=t1*t67;
t23=t58+t8;
t8=t113+t23;
t23=t145*t52;
t52=t23+t8;
int_v_list330[45]=t52;
t8=t9*t80;
t23=t135+t8;
t8=t137+t23;
t23=t145*t120;
t58=t23+t8;
int_v_list330[44]=t58;
t8=t35+t149;
t23=t145*t121;
t35=t23+t8;
int_v_list330[43]=t35;
t8=t1*t88;
t23=t71+t8;
t8=t25+t23;
t23=t145*t11;
t11=t23+t8;
int_v_list330[42]=t11;
t8=t161+t40;
t23=t168+t8;
t8=t145*t3;
t3=t8+t23;
int_v_list330[41]=t3;
t8=t18*t104;
t23=t21+t8;
t8=t41+t23;
t21=t145*t28;
t23=t21+t8;
int_v_list330[40]=t23;
t8=t62*t32;
t21=t27*t8;
t8=t62*t34;
t25=t6*t8;
t8=t25+t21;
t21=t17+t29;
t17=t62*t5;
t25=t62*t17;
t17=t25+t21;
t25=t62*t17;
t17=t25+t8;
int_v_list330[39]=t17;
t8=t62*t57;
t25=t1*t15;
t15=t25+t8;
t8=t27*t15;
t15=t10+t13;
t10=t62*t26;
t13=t62*t10;
t28=t13+t15;
t13=t1*t28;
t28=t13+t8;
t8=t62*t61;
t13=t1*t20;
t20=t13+t8;
t8=t6*t20;
t20=t8+t28;
t8=t1*t10;
t10=t59+t8;
t8=t64+t10;
t10=t62*t68;
t28=t1*t26;
t29=t28+t10;
t10=t62*t29;
t29=t10+t8;
t8=t62*t29;
t10=t8+t20;
int_v_list330[38]=t10;
t8=t62*t85;
t20=t27*t8;
t8=t62*t89;
t29=t6*t8;
t8=t29+t20;
t20=t92+t87;
t29=t62*t95;
t40=t62*t29;
t29=t40+t20;
t20=t62*t29;
t29=t20+t8;
int_v_list330[37]=t29;
t8=t62*t7;
t20=t1*t8;
t8=t45+t20;
t20=t48+t8;
t8=t62*t53;
t40=t1*t7;
t41=t40+t8;
t8=t62*t41;
t60=t8+t20;
t8=t9*t60;
t20=t62*t111;
t60=t51+t20;
t20=t27*t60;
t51=t20+t8;
t8=t62*t114;
t20=t55+t8;
t8=t6*t20;
t20=t8+t51;
t8=t9*t41;
t41=t112+t8;
t8=t117+t41;
t41=t62*t122;
t51=t63+t41;
t41=t62*t51;
t51=t41+t8;
t8=t62*t51;
t41=t8+t20;
int_v_list330[36]=t41;
t8=t76+t73;
t20=t62*t81;
t51=t62*t20;
t55=t51+t8;
t8=t1*t55;
t51=t1*t75;
t55=t62*t136;
t60=t55+t51;
t51=t27*t60;
t55=t51+t8;
t8=t1*t78;
t51=t62*t138;
t60=t51+t8;
t8=t6*t60;
t51=t8+t55;
t8=t1*t20;
t20=t134+t8;
t8=t126+t20;
t20=t1*t81;
t55=t62*t142;
t60=t55+t20;
t20=t62*t60;
t55=t20+t8;
t8=t62*t55;
t20=t8+t51;
int_v_list330[35]=t20;
t8=t62*t148;
t51=t27*t8;
t8=t62*t151;
t55=t6*t8;
t8=t55+t51;
t51=t155+t150;
t55=t62*t157;
t60=t62*t55;
t55=t60+t51;
t51=t62*t55;
t55=t51+t8;
int_v_list330[34]=t55;
t8=t62*t44;
t51=t2+t8;
t8=t9*t51;
t51=t43+t8;
t8=t90+t51;
t43=t9*t44;
t51=t62*t105;
t60=t51+t43;
t43=t62*t60;
t51=t43+t8;
t8=t18*t51;
t43=t18*t97;
t51=t62*t159;
t63=t51+t43;
t43=t27*t63;
t51=t43+t8;
t8=t18*t100;
t43=t62*t101;
t63=t43+t8;
t8=t6*t63;
t43=t8+t51;
t8=t18*t60;
t51=t153+t8;
t8=t160+t51;
t51=t18*t105;
t60=t62*t164;
t63=t60+t51;
t51=t62*t63;
t60=t51+t8;
t8=t62*t60;
t51=t8+t43;
int_v_list330[33]=t51;
t8=t62*t72;
t43=t1*t8;
t8=t115+t43;
t43=t118+t8;
t8=t62*t132;
t60=t74+t8;
t8=t62*t60;
t63=t8+t43;
t8=t9*t63;
t43=t9*t124;
t63=t62*t167;
t67=t63+t43;
t63=t27*t67;
t67=t63+t8;
t8=t9*t127;
t63=t62*t170;
t71=t63+t8;
t63=t6*t71;
t71=t63+t67;
t63=t9*t60;
t60=t163+t63;
t63=t169+t60;
t60=t9*t132;
t67=t62*t174;
t74=t67+t60;
t67=t62*t74;
t74=t67+t63;
t63=t62*t74;
t67=t63+t71;
int_v_list330[32]=t67;
t63=t62*t144;
t71=t62*t63;
t74=t143+t71;
t71=t1*t74;
t74=t62*t177;
t75=t147+t74;
t74=t27*t75;
t75=t74+t71;
t71=t62*t180;
t74=t110+t71;
t71=t6*t74;
t74=t71+t75;
t71=t1*t63;
t63=t172+t71;
t71=t179+t63;
t63=t62*t39;
t75=t154+t63;
t63=t62*t75;
t75=t63+t71;
t63=t62*t75;
t71=t63+t74;
int_v_list330[31]=t71;
t63=t62*t184;
t74=t27*t63;
t63=t62*t128;
t75=t6*t63;
t63=t75+t74;
t74=t62*t30;
t75=t62*t74;
t74=t187+t75;
t75=t62*t74;
t74=t75+t63;
int_v_list330[30]=t74;
t63=t145*t32;
t32=t12*t63;
t75=t145*t34;
t34=int_v_oo2zeta12*t75;
t78=t34+t32;
t32=t145*t5;
t5=t62*t32;
t34=t62*t5;
t5=t34+t78;
int_v_list330[29]=t5;
t34=t145*t57;
t57=t12*t34;
t78=t145*t26;
t26=t62*t78;
t80=t1*t26;
t26=t80+t57;
t57=t145*t61;
t61=int_v_oo2zeta12*t57;
t80=t61+t26;
t26=t145*t68;
t61=t62*t26;
t68=t1*t78;
t84=t68+t61;
t61=t62*t84;
t84=t61+t80;
int_v_list330[28]=t84;
t61=t145*t85;
t80=t25+t61;
t25=t12*t80;
t61=t145*t89;
t85=t13+t61;
t13=int_v_oo2zeta12*t85;
t61=t13+t25;
t13=t145*t95;
t25=t28+t13;
t13=t62*t25;
t28=t62*t13;
t13=t28+t61;
int_v_list330[27]=t13;
t28=t145*t53;
t61=t62*t28;
t88=t145*t7;
t7=t1*t88;
t88=t7+t61;
t61=t9*t88;
t88=t145*t111;
t89=t12*t88;
t90=t89+t61;
t61=t145*t114;
t89=int_v_oo2zeta12*t61;
t94=t89+t90;
t89=t9*t28;
t90=t145*t122;
t95=t62*t90;
t97=t95+t89;
t89=t62*t97;
t95=t89+t94;
int_v_list330[26]=t95;
t89=t145*t81;
t81=t40+t89;
t40=t62*t81;
t89=t1*t40;
t40=t145*t136;
t94=t1*t47;
t47=t94+t40;
t40=t12*t47;
t94=t40+t89;
t40=t145*t138;
t89=t1*t50;
t50=t89+t40;
t40=int_v_oo2zeta12*t50;
t89=t40+t94;
t40=t1*t81;
t94=t145*t142;
t97=t1*t53;
t53=t97+t94;
t94=t62*t53;
t97=t94+t40;
t40=t62*t97;
t94=t40+t89;
int_v_list330[25]=t94;
t40=t145*t148;
t89=t79+t40;
t40=t12*t89;
t79=t145*t151;
t97=t83+t79;
t79=int_v_oo2zeta12*t97;
t83=t79+t40;
t40=t145*t157;
t79=t91+t40;
t40=t62*t79;
t91=t62*t40;
t40=t91+t83;
int_v_list330[24]=t40;
t83=t145*t44;
t44=t9*t83;
t91=t145*t105;
t100=t62*t91;
t103=t100+t44;
t44=t18*t103;
t100=t145*t159;
t103=t12*t100;
t104=t103+t44;
t44=t145*t101;
t101=int_v_oo2zeta12*t44;
t103=t101+t104;
t101=t18*t91;
t104=t145*t164;
t105=t62*t104;
t110=t105+t101;
t101=t62*t110;
t105=t101+t103;
int_v_list330[23]=t105;
t101=t145*t72;
t103=t2+t101;
t2=t1*t103;
t101=t145*t132;
t110=t46+t101;
t46=t62*t110;
t101=t46+t2;
t2=t9*t101;
t46=t145*t167;
t101=t107+t46;
t46=t12*t101;
t107=t46+t2;
t2=t145*t170;
t46=t108+t2;
t2=int_v_oo2zeta12*t46;
t108=t2+t107;
t2=t9*t110;
t107=t145*t174;
t111=t116+t107;
t107=t62*t111;
t113=t107+t2;
t107=t62*t113;
t113=t107+t108;
int_v_list330[22]=t113;
t107=t9*t72;
t72=t145*t144;
t108=t72+t107;
t72=t62*t108;
t107=t1*t72;
t72=t145*t177;
t114=t43+t72;
t43=t12*t114;
t72=t43+t107;
t43=t145*t180;
t107=t8+t43;
t8=int_v_oo2zeta12*t107;
t43=t8+t72;
t8=t1*t108;
t72=t145*t39;
t39=t60+t72;
t60=t62*t39;
t72=t60+t8;
t8=t62*t72;
t60=t8+t43;
int_v_list330[21]=t60;
t8=t18*t42;
t42=t145*t184;
t43=t42+t8;
t8=t12*t43;
t12=t18*t130;
t42=t145*t128;
t72=t42+t12;
t12=int_v_oo2zeta12*t72;
t42=t12+t8;
t8=t18*t144;
t12=t145*t30;
t30=t12+t8;
t8=t62*t30;
t12=t62*t8;
t8=t12+t42;
int_v_list330[20]=t8;
t12=t145*t32;
t32=t21+t12;
t12=t62*t32;
int_v_list330[19]=t12;
t21=t64+t59;
t42=t145*t26;
t26=t42+t21;
t21=t62*t26;
t42=t145*t78;
t59=t15+t42;
t15=t1*t59;
t42=t15+t21;
int_v_list330[18]=t42;
t21=t87+t68;
t59=t92+t21;
t21=t145*t25;
t25=t21+t59;
t21=t62*t25;
int_v_list330[17]=t21;
t59=t48+t45;
t45=t145*t28;
t48=t45+t59;
t45=t9*t48;
t59=t117+t112;
t64=t145*t90;
t68=t64+t59;
t59=t62*t68;
t64=t59+t45;
int_v_list330[16]=t64;
t45=t73+t7;
t7=t76+t45;
t45=t145*t81;
t59=t45+t7;
t7=t1*t59;
t45=t1*t28;
t28=t134+t45;
t45=t126+t28;
t28=t145*t53;
t53=t28+t45;
t28=t62*t53;
t45=t28+t7;
int_v_list330[15]=t45;
t7=t9*t81;
t28=t150+t7;
t7=t155+t28;
t28=t145*t79;
t73=t28+t7;
t7=t62*t73;
int_v_list330[14]=t7;
t28=t145*t91;
t76=t99+t28;
t28=t18*t76;
t78=t145*t104;
t79=t162+t78;
t78=t62*t79;
t81=t78+t28;
int_v_list330[13]=t81;
t28=t1*t83;
t78=t115+t28;
t28=t118+t78;
t78=t145*t110;
t83=t78+t28;
t28=t9*t83;
t78=t1*t91;
t83=t163+t78;
t78=t169+t83;
t83=t145*t111;
t87=t83+t78;
t78=t62*t87;
t83=t78+t28;
int_v_list330[12]=t83;
t78=t9*t103;
t90=t14+t78;
t14=t19+t90;
t19=t145*t108;
t78=t19+t14;
t14=t1*t78;
t19=t172+t2;
t2=t179+t19;
t19=t145*t39;
t39=t19+t2;
t2=t62*t39;
t19=t2+t14;
int_v_list330[11]=t19;
t2=t18*t108;
t14=t181+t2;
t2=t185+t14;
t14=t145*t30;
t30=t14+t2;
t2=t62*t30;
int_v_list330[10]=t2;
t14=t27*t63;
t62=t6*t75;
t63=t62+t14;
t14=t145*t32;
t32=t14+t63;
int_v_list330[9]=t32;
t14=t27*t34;
t34=t6*t57;
t57=t34+t14;
t14=t145*t26;
t26=t14+t57;
int_v_list330[8]=t26;
t14=t27*t80;
t34=t15+t14;
t14=t6*t85;
t15=t14+t34;
t14=t145*t25;
t25=t14+t15;
int_v_list330[7]=t25;
t14=t27*t88;
t15=t6*t61;
t34=t15+t14;
t14=t145*t68;
t15=t14+t34;
int_v_list330[6]=t15;
t14=t27*t47;
t34=t1*t48;
t47=t34+t14;
t14=t6*t50;
t34=t14+t47;
t14=t145*t53;
t47=t14+t34;
int_v_list330[5]=t47;
t14=t9*t59;
t9=t27*t89;
t34=t9+t14;
t9=t6*t97;
t14=t9+t34;
t9=t145*t73;
t34=t9+t14;
int_v_list330[4]=t34;
t9=t27*t100;
t14=t6*t44;
t44=t14+t9;
t9=t145*t79;
t14=t9+t44;
int_v_list330[3]=t14;
t9=t27*t101;
t44=t1*t76;
t1=t44+t9;
t9=t6*t46;
t44=t9+t1;
t1=t145*t87;
t9=t1+t44;
int_v_list330[2]=t9;
t1=t27*t114;
t44=t28+t1;
t1=t6*t107;
t28=t1+t44;
t1=t145*t39;
t39=t1+t28;
int_v_list330[1]=t39;
t1=t18*t78;
t18=t27*t43;
t27=t18+t1;
t1=t6*t72;
t6=t1+t27;
t1=t145*t30;
t18=t1+t6;
int_v_list330[0]=t18;
return 1;}
��������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/psi/����������������������������������������������������������������0000755�0013352�0000144�00000000000�10410320741�016564� 5����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/psi/Makefile��������������������������������������������������������0000644�0013352�0000144�00000001551�10245263001�020227� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������TOPDIR=../../../../..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif

include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile

TARGET_TO_MAKE = libSCpsi
BIN_OR_LIB = LIB

SRCS = psiwfn.cc psiexenv.cc psiinput.cc psifile11.cc
CSRCS = 

psitest.testrun: DO_TESTRUN=no

TESTSRCS = psitest.cc

TESTPROGS = psitest

LIBOBJ = $(SRCS:%.cc=%.$(OBJSUF))
LIBOBJ += $(CSRCS:%.c=%.$(OBJSUF))

default:: $(DEPENDINCLUDE)
interface:: $(DEPENDINCLUDE)

include $(SRCDIR)/$(TOPDIR)/lib/GlobalRules

psitest: psitest.$(OBJSUF)  \
	$(shell $(LISTLIBS) $(INCLUDE) $(SRCDIR)/LIBS.h)
	$(LTLINK) $(CXX) $(LDFLAGS) -o psitest $^ $(SYSLIBS) $(LTLINKBINOPTS)

psitest.$(OBJSUF): psitest.cc
	$(LTCOMP) $(CXX) $(CPPFLAGS) $(CXXFLAGS) -DSRCDIR=\"$(SRCDIR)\" -c $<

print: 
	echo $(SRCDIR)

$(LIBOBJ:.$(OBJSUF)=.d): $(DEPENDINCLUDE)
ifneq ($(DODEPEND),no)
include $(LIBOBJ:.$(OBJSUF)=.d) $(TESTSRCS:%.cc=%.d)
endif

�������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/psi/LIBS.h����������������������������������������������������������0000644�0013352�0000144�00000000223�07416757023�017506� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������libSCpsi.LIBSUF
#include 
#include 
#include 
#include 

�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/psi/linkage.h�������������������������������������������������������0000644�0013352�0000144�00000002552�10271207437�020366� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// linkage.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_psi_linkage_h
#define _chemistry_qc_psi_linkage_h

#include 
#include 

namespace sc {

static ForceLink psi_force_link_a_;
static ForceLink psi_force_link_b_;
static ForceLink psi_force_link_c_;
static ForceLink psi_force_link_d_;
static ForceLink psi_force_link_e_;

}

#endif
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/** \page mpqcpsi Running Psi 3 from MPQC

Psi 3
is a suite of ab initio codes related to the
original Psi package started in Prof. Fritz Schaefer's
group at UC Berkeley. Current version of MPQC works with stable
versions of Psi 3 starting with 3.2.0.
From now on we will refer to Psi 3 as simply Psi.
Psi is written primarily in C and executes
in serial mode only.
The interface between Psi and MPQC is intended mainly for
Psi users who wish to exploit MPQC's geometry optimization and frequency analyses
capabilities with Psi energies and gradients.

The following sections explain how to use Psi from MPQC:


    
  
  •  \ref psiworks
  
  •  \ref psienv
  
  •  \ref psiinp
  
  •  \ref psiexenv
  
  •  \ref psiwfn
  
  •  \ref examples



\section psiworks How the MPQC-Psi interface works

The current version of the interface is rather slim. It is only possible to
import energies and gradients computed with Psi into MPQC, i.e. wave functions
cannot be imported. All MPQC-Psi interaction happens via text files and system calls.
MPQC generates input file for Psi, calls appropriate Psi modules, and then
parses the output files for energies and gradients.


\section psienv Environmental Variables

Several environmental variables are used to control MPQC-Psi interaction:



PSIBIN
 By default, MPQC will try to find Psi binaries under /usr/local/psi/bin.
Use PSIBIN environmental variable to point to the right location.


The rest of the Psi environment is job specific and specified in the input file.


\section psiinp Preparing an input file

As noted above, MPQC parses the input file, and as such the input file has to be in the MPQC
OO input format. All features of usual MPQC input files are there (mpqc section,
mole MolecularEnergy object, etc.).
In addition the following rules apply:

    
  
  •  instead of using MPQC Wavefunction objects (CLHF, MBPT2, etc.),
the Psi specific Wavefunction types (i.e. specializations of PsiWavefunction) have to be used.
Presently the following specializations are
supported: PsiCLHF, PsiHSOSHF, PsiUHF, PsiCCSD, PsiCCSD_T . The first three are directly
analogous to MPQC Wavefunction types CLHF, HSOSHF, and UHF. The latter two do not have
MPQC analogs yet. See appropriate class documentation on how to specify them properly.
  
  •  each Psi-specific Wavefunction object has to have a member object psienv of type
PsiExEnv. PsiExEnv contains job specific information, such as the directory in which
Psi input, output, and checkpoint files will be kept, filename prefix, scratch directories, etc.
It makes sense to define one such object and simply refer to it from all
PsiWavefunction objects. See PsiExEnv class documentation for more info.



\section psiexenv Psi Execution Environment

Each PsiWavefunction-derived class has to have a member object called psienv
of type PsiExEnv. The following keywords are used by its KeyVal constructor:



cwd
 The directory where to keep Psi input, checkpoint, stdout, stderr, and other
files. Default is /tmp.

fileprefix
 The file prefix to use for Psi checkpoint, scratch, and some ASCII files.
Equivalent to keyword name in Psi psi:files:default section.
Defaults to psi.

stdout
 The file into which to redirect standard output of Psi modules.
Defaults to psi.stdout.

stderr
 The file into which to redirect standard error of Psi modules.
Defaults to psi.stderr.

nscratch
 The number of locations over which to stripe Psi binary
files. Equivalent to keyword nvolume in Psi psi:files:default section.
Default is 1.

scratch
 The locations over which to stripe Psi binary
files. Equivalent to keyword volumex in Psi psi:files:default section.
There's no default.



Here's an example:

  psienv: (
    cwd = ./
    fileprefix = psi.test
    nscratch = 2
    scratch = [ "/scratch1/" "/scratch2/" ]
  )






\section psiwfn PsiWavefunction specializations

Class PsiWavefunction is derived from class Wavefunction, hence its
KeyVal constructor uses all keywords that Wavefunction's KeyVal
constructor uses (basis, molecule, etc.).
In addition, PsiWavefunction's KeyVal constructor
looks for the following keywords in the input file:



psienv
 The PsiExEnv object that provides job specific
Psi environment. There's no default.

docc
 An optional array of integers that specifies
the number of doubly-occupied orbitals in each irrep.

socc
 An optional array of integers that specifies
the number of singly-occupied orbitals in each irrep.

frozen_docc
 An optional array of integers that specifies
the number of doubly-occupied orbitals in each irrep frozen in correlated
computations.

frozen_uocc
 An optional array of integers that specifies
the number of unoccupied orbitals in each irrep frozen in correlated
computations.

total_charge
 The total charge of the system. This keyword is
queried only if neither docc nor socc are given. 

multiplicity
 The spin multiplicity of the system (2*M_S+1).
This keyword is queried only if neither docc nor socc
are given.

memory
 The number of bytes of memory Psi modules
associated with this PsiWavefunction are allowed to use. Default is
2000000 (2 million bytes, approximately 2 MB).


Note that keywords docc, socc, frozen_docc, frozen_uocc,
total_charge, and multiplicity are used by appropriate specializations
of PsiWavefunctions, i.e. PsiCLHF only checks for docc,
etc.

PsiWavefunction specializations PsiCCSD and PsiCCSD_T also look for keyword
reference which specifies the reference wave function
(an object of type PsiSCF). All classes for correlated Psi wave functions
will require such an object.

Here are a few examples of PsiWavefunctions:

  \%
  \% ROHF DZ on F atom
  \%
  mole: (
    docc = [ 2 0 0 0 0 1 1 0 ] socc = [ 0 0 0 0 0 0 0 1]
    memory = 10000000

    \% Psi Environment data
    psienv: (
      cwd = ./
      fileprefix = f.dz.test
      stdout = f.dz.test.stdout
      stderr = f.dz.test.stderr
      nscratch = 1
      scratch = [ "/scratch/mpqc/" ]
    )

    \% MolecularEnergy input
    molecule: (
        {atoms geometry} = {
          F  [   0.0  0.0   0.0 ]
         }
      )

    \% Basis input
    basis: (
        molecule = $..:molecule
        name = "DZ (Dunning)"
      )

  )






  \%
  \% RHF CCSD/cc-pVDZ on water
  \%
  mole: (
    frozen_docc = [1 0 0 0]
    memory = 40000000

    \% Psi Environment data
    psienv: (
      cwd = ./
      fileprefix = h2o.ccpvdz.ccsd.test
      nscratch = 1
      scratch = [ "/tmp/" ]
    )

    \% MolecularEnergy input
    molecule: (
        {atoms geometry} = {
          H  [  -1.5  0.0  -0.3 ]
          H  [   1.5  0.0  -0.3 ]
          O  [   0.0  0.0   1.0 ]
         }
      )

    \% Basis input
    basis: (
        molecule = $..:molecule
        name = "cc-pVDZ"
      )

    reference: (
      psienv = $..:psienv
      molecule = $..:molecule
      basis = $..:basis
      total_charge = 0
      multiplicity = 1
    )
  )






\section examples More examples

This section contains some examples of complete inputs that specify an MPQC/Psi computations.

Here's an optimization + subsequent frequency analysis on water molecule
at the RHF CCSD 6-311G** level:

\% Emacs should use -*- KeyVal -*- mode
\% this file was automatically generated
\% label: water test series
\% molecule specification
molecule: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
     O     [     0.000000000000     0.000000000000     0.369372944000 ]
     H     [     0.783975899000     0.000000000000    -0.184686472000 ]
     H     [    -0.783975899000     0.000000000000    -0.184686472000 ]
  }
)
\% basis set specification
basis: (
  name = "6-311G**"
  molecule = $:molecule
)
\% Psi environment specification
psienv: (
      cwd = ./
      fileprefix = mpqcpsi
      stdout = mpqcpsi.stdout
      stderr = mpqcpsi.stderr
      nscratch = 1
      scratch = [ "/scratch/evaleev/" ]
)

mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  coor: (
    molecule = $:molecule
    generator: (
      molecule = $:molecule
    )
  )
  \% molecular coordinates for optimization  do_energy = yes
  do_gradient = no
  \% method for computing the molecule's energy
  mole: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    psienv = $:psienv
    memory = 32000000
    reference: (
      psienv = $:psienv
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis = $:basis
      memory = 32000000
    )
    hessian: (
      point_group: symmetry = C2V
      checkpoint = no
      restart = no
    )
  )
  optimize = yes
  \% optimizer object for the molecular geometry
  opt: (
    max_iterations = 20
    function = $..:mole
    update: ()
    convergence: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
\% vibrational frequency input
  freq: (
    point_group: symmetry = C2V
    molecule = $:molecule
  )
)





*/
mpqc-2.3.1/src/lib/chemistry/qc/psi/psi.in0000644001335200001440000000153110044013732017711 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode.

mole: [
  : (
    memory = 40000000

    % Psi Environment data
    psienv: (
      cwd = ./
      fileprefix = psi.test
      nscratch = 1
      scratch = [ "/tmp/" ]
    )

    % MolecularEnergy input
    molecule: (
        symmetry = auto
        {atoms geometry} = {
          H  [  -1.5  0.0  -0.3 ]
          H  [   1.5  0.0  -0.3 ]
          O  [   0.0  0.0   1.0 ]
         }
      )

    % Basis input
    basis: (
        molecule = $..:molecule
        name = "cc-pVDZ"
      )

    reference: (
      psienv = $..:psienv
      molecule = $..:molecule
      basis = $..:basis
      docc = [ 3 0 1 1 ] socc = [ 0 0 0 0 ]
    )
  )
]

opt: [
  : (
     convergence = 1.0e-4
     function = $:mole:0
     update:()
     )
  ]

mpqc-2.3.1/src/lib/chemistry/qc/psi/psiexenv.cc0000644001335200001440000001144510044013732020743 0ustar  cljanssusers
#ifdef __GNUG__
#pragma implementation
#endif

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;

namespace sc {

static ClassDesc PsiExEnv_cd(
  typeid(PsiExEnv),"PsiExEnv",1,"public DescribedClass",
  0, create, 0);

string PsiExEnv::inputname_("input.dat");
string PsiExEnv::file11name_("file11.dat");
int PsiExEnv::ckptfile_(32);
string PsiExEnv::defaultcwd_("/tmp");
string PsiExEnv::defaultfileprefix_("psi");
string PsiExEnv::defaultpsiprefix_("/usr/local/psi/bin");
string PsiExEnv::defaultstdout_("psi.stdout");
string PsiExEnv::defaultstderr_("psi.stderr");

PsiExEnv::PsiExEnv(const Ref& keyval)
{
  // Find Psi
  char *psibin = getenv("PSIBIN");
  if (psibin)
    psiprefix_ = string(psibin);
  else
    psiprefix_ = string(defaultpsiprefix_);
  add_to_path(psiprefix_);

  char *cwdchar = keyval->pcharvalue("cwd");
  if (cwdchar)
    cwd_ = string(cwdchar);
  else
    cwd_ = string(defaultcwd_);
  char *fileprefixchar = keyval->pcharvalue("fileprefix");
  if (fileprefixchar)
    fileprefix_ = string(fileprefixchar);
  else
    fileprefix_ = string(defaultfileprefix_);

  char *stdout_char = keyval->pcharvalue("stdout");
  if (stdout_char)
    stdout_ = string(stdout_char);
  else
    stdout_ = string(defaultstdout_);
  delete[] stdout_char;
  char *stderr_char = keyval->pcharvalue("stderr");
  if (stderr_char)
    stderr_ = string(stderr_char);
  else
    stderr_ = string(defaultstderr_);
  delete[] stderr_char;

  nscratch_ = keyval->intvalue("nscratch");
  if (nscratch_ != keyval->count("scratch")) {
    ExEnv::err0() << indent
		  << "PsiExEnv: number of scratch directories != nscratch\n";
    abort();
  }
  scratch_ = new string[nscratch_];
  for (int i=0; ipcharvalue("scratch",i));

  char *s = new char[cwd_.size() + inputname_.size() + 2];
  sprintf(s,"%s/%s",cwd_.c_str(),inputname_.c_str());
  psiinput_ = new PsiInput(s);
  delete[] s;

  s = new char[cwd_.size() + fileprefix_.size() + file11name_.size() + 3];
  sprintf(s,"%s/%s.%s",cwd_.c_str(),fileprefix_.c_str(),file11name_.c_str());
  psifile11_ = new PsiFile11(s);
  delete[] s;
}

PsiExEnv::PsiExEnv(char *cwd, char *fileprefix, int nscratch, char **scratch):
    cwd_(cwd), fileprefix_(fileprefix), nscratch_(nscratch)
{
  // Find Psi
  char *psibin = 0;
  psibin = getenv("PSIBIN");
  if (psibin)
    psiprefix_ = string(psibin);
  else
    psiprefix_ = string(defaultpsiprefix_);
  add_to_path(psiprefix_);

  scratch_ = new string[nscratch_];
  for(int i=0; i> %s 2>> %s",cwd_.c_str(),psiprefix_.c_str(),module,cwd_.c_str(),
	  fileprefix_.c_str(),stdout_.c_str(),stderr_.c_str());
  if (errcod = system(module_cmd)) {
      ExEnv::outn() << "PsiExEnv::run_psi_module -- module " << module << " failed" << endl;
      abort();
  }
  return errcod;
}

void PsiExEnv::print(std::ostream&o) const
{
  o << endl;
  o << indent << "PsiExEnv:" << endl << incindent;
  o << indent << "Location of Psi: " << psiprefix_ << endl;
  o << indent << "Current Psi Working Directory: " << cwd_ << endl;
  o << indent << "Current Psi File Prefix: " << fileprefix_ << endl;
  o << indent << "Number of Scratch Groups: " << nscratch_ << endl;
  for(int i=0; i
#include 
#include 

namespace sc {

/// PsiExEnv specifies a Psi calculation

class PsiExEnv: public DescribedClass {

    // Static Psi info
    static string inputname_;
    static string file11name_;
    static int ckptfile_;

    // Defaults
    static string defaultpsiprefix_;
    static string defaultcwd_;
    static string defaultfileprefix_;
    static string defaultstdout_;
    static string defaultstderr_;

    // Calculation-specific info
    string psiprefix_;
    string cwd_;        // working directory where all files will be placed
    string fileprefix_;
    string stdout_;     // Standard output of psi modules
    string stderr_;     // Standard error of psi modules
    int nscratch_;
    string *scratch_;
    Ref psiinput_;
    Ref psifile11_;

    // Add the following to the PATH environmental variable
    void add_to_path(const string &);

  public:
    PsiExEnv(const Ref&);
    PsiExEnv(char *cwd, char *fileprefix, int nscratch, char **scratch);
    ~PsiExEnv();

    /// Returns the PsiInput object which PsiExEnv uses
    Ref get_psi_input() const { return psiinput_;};
    /// Returns the PsiFile11 object which PsiExEnv uses
    Ref get_psi_file11() const { return psifile11_;};
    
    /// Executes Psi input+driver
    int run_psi();
    /// Executes a Psi module
    int run_psi_module(char *);

    /// Returns current working directory
    string get_cwd() const { return cwd_;};
    /// Returns the Psi file prefix
    string get_fileprefix() const { return fileprefix_; };
    /// Returns the number of scratch locations
    int get_nscratch() const { return nscratch_; };
    /// Returns the ith scratch location
    string get_scratch(int i) const { return scratch_[i]; };
    
    void print(std::ostream&o=ExEnv::out0()) const;
};

}

#endif
mpqc-2.3.1/src/lib/chemistry/qc/psi/psifile11.cc0000644001335200001440000000377110044013732020702 0ustar  cljanssusers
#ifdef __GNUG__
#pragma implementation
#endif

#include 

#include 
#include 
#include 
#include 
#include 

using namespace std;

namespace sc {

PsiFile11::PsiFile11(const string& name) : file_()
{
  filename_ = string(name);
}

PsiFile11::~PsiFile11()
{
}

void
PsiFile11::rewind()
{
  file_.seekg(0,ios::beg);
}

void
PsiFile11::skip_lines(int n)
{
  // Lines in File11 are guaranteed to be 80 characters
  char line[100];
  for(int i=0; i> natom;
  double energy;
  file_ >> energy;
  skip_lines(2*natom);
}

void
PsiFile11::open()
{
  file_.open(filename_.c_str(),ios::in);
}

void
PsiFile11::close()
{
  if (!file_.is_open())
    file_.close();
}

void
PsiFile11::remove()
{
  if (file_.is_open())
    file_.close();
  file_.open(filename_.c_str(),ios::out | ios::trunc);
  file_.close();
}

int
PsiFile11::get_natom(int entry)
{
  skip_lines(1);

  int natom;
  file_ >> natom;
  rewind();
  return natom;
}

double
PsiFile11::get_energy(int entry)
{
  skip_lines(1);

  int natom;
  file_ >> natom;
  double energy;
  file_ >> energy;
  rewind();
  return energy;
}

double
PsiFile11::get_coord(int entry, int atom, int xyz)
{
  skip_lines(1);
  int natom;
  file_ >> natom;
  if (natom <= atom)
    abort();
  double energy;
  file_ >> energy;

  skip_lines(atom+1);
  double charge;
  file_ >> charge;
  double trash;
  for(int i=0; i> trash;
  double coord;
  file_ >> coord;
  
  rewind();
  return coord;
}

double
PsiFile11::get_grad(int entry, int atom, int xyz)
{
  skip_lines(1);
  int natom;
  file_ >> natom;
  if (natom <= atom)
    abort();
  double energy;
  file_ >> energy;

  skip_lines(natom+atom+1);
  double trash;
  for(int i=0; i> trash;
  double grad;
  file_ >> grad;

  rewind();
  return grad;
}

}
mpqc-2.3.1/src/lib/chemistry/qc/psi/psifile11.h0000644001335200001440000000157410044013732020543 0ustar  cljanssusers#ifdef __GNUG__
#pragma interface
#endif

#ifndef _chemistry_qc_psi_file11_h
#define _chemistry_qc_psi_file11_h

using namespace std;

#include 
#include 
#include
#include
#include

namespace sc {

class PsiExEnv;

///////////////////////////////////////////////////
/// PsiFile11 is a Psi gradient file

class PsiFile11: public RefCount {

  string filename_;
  std::fstream file_;

  // No default constructor
  PsiFile11() {};

  void skip_lines(int n);
  void skip_entry();
  void rewind();

  public:
    PsiFile11(const string& name);
    ~PsiFile11();
    
    void open();
    void close();
    void remove();
    int get_natom(int entry);
    double get_energy(int entry);
    double get_coord(int entry, int atom, int xyz);
    double get_grad(int entry, int atom, int xyz);
};

}

#endif
mpqc-2.3.1/src/lib/chemistry/qc/psi/psiinput.cc0000644001335200001440000001431710171344660020766 0ustar  cljanssusers/*
**
** PSI Input Class
**
** This helper class will set up input decks for the PSI suite of
** ab initio quantum chemistry programs.
**
** David Sherrill & Justin Fermann
** Center for Computational Quantum Chemistry, University of Georgia
**
*/

#ifdef __GNUG__
#pragma implementation
#endif

#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;

namespace sc {

PsiInput::PsiInput(const string& name) : file_()
{
  filename_ = string(name);
  indentation_ = 0;
}

PsiInput::~PsiInput()
{
}

void
PsiInput::open()
{
  file_.open(filename_.c_str(),ios::out);
  indentation_ = 0;
}

void
PsiInput::close()
{
  file_.close();
  indentation_ = 0;
}


void 
PsiInput::write_indent()
{
  for (int i=0; i 0)
    indentation_ += i;
}

void
PsiInput::decindent(int i)
{
  if (i > 0)
    indentation_ -= i;
}

void
PsiInput::begin_section(const char * s)
{
   write_indent();
   file_ << s << ":(" << endl;
   incindent(2);
}

void
PsiInput::end_section(void)
{
   decindent(2);
   write_indent();
   file_ << ")" << endl;
   write_string("\n");
}

void
PsiInput::write_keyword(const char *keyword, const char *value)
{
   write_indent();
   file_ << scprintf("%s = %s",keyword,value) << endl;
}

void
PsiInput::write_keyword(const char *keyword, int value)
{
   write_indent();
   file_ << scprintf("%s = %d",keyword,value) << endl;
}

void
PsiInput::write_keyword(const char *keyword, double value)
{
   write_indent();
   file_ << scprintf("%s = %20.15lf",keyword,value) << endl;
}

void
PsiInput::write_keyword_array(const char *keyword, int num, int *values)
{
  write_indent();
  file_ << scprintf("%s = (", keyword);
  for (int i=0; i& mol)
{
  // If the highest symmetry group is not the actual group - use subgroup keyword
  if (!mol->point_group()->equiv(mol->highest_point_group())) {
    write_keyword("subgroup",mol->point_group()->symbol());
  }

  write_keyword("units","bohr");
  write_string("geometry = (\n");
  for (int i=0; i < mol->natom(); i++) {
    write_string("  (");
    char *s;
    file_ << mol->atom_symbol(i) <<
	scprintf(" %14.12lf %14.12lf %14.12lf",mol->r(i,0),mol->r(i,1),mol->r(i,2))
	  << ")" << endl;
  } 
  write_string(")\n");
}


void
PsiInput::write_basis(const Ref& basis)
{
  Ref molecule = basis->molecule();
  int natom = molecule->natom();

  write_string("basis = (\n");
  incindent(2);
  for(int atom=0; atomatom_to_unique(atom);

    // Replace all spaces with underscores in order for Psi libipv1 to parse properly
    char *name = strdup(basis->name());
    int len = strlen(name);
    for (int i=0; iname()) + ((int)ceil(log10((long double)uatom+2))) + 5];
    sprintf(basisname,"\"%s%d\" \n",name,uatom);
    write_string(basisname);
    delete[] name;
  }
  decindent(2);
  write_string(")\n");
}

void
PsiInput::write_basis_sets(const Ref& basis)
{
  begin_section("basis");
  Ref molecule = basis->molecule();
  Ref atominfo = basis->molecule()->atominfo();
  int nunique = molecule->nunique();

  for(int uatom=0; uatomunique(uatom);
    std::string atomname = atominfo->name(molecule->Z(atom));

    // Replace all spaces with underscores in order for Psi libipv1 to parse properly
    char *name = strdup(basis->name());
    int len = strlen(name);
    for (int i=0; iname()) + ((int)ceil(log10((long double)uatom+2))) + 9];
    sprintf(psibasisname,"%s:\"%s%d\" = (\n",atomname.c_str(),name,uatom);
    write_string(psibasisname);
    delete[] name;
    incindent(2);
    int nshell = basis->nshell_on_center(atom);
    for(int sh=0;shshell_on_center(atom,sh);
      GaussianShell& Shell = basis->shell(shell);
      int ncon = Shell.ncontraction();
      int nprim = Shell.nprimitive();
      for(int con=0; con& exenv, const char *dertype)
{
  begin_section("psi");
  
  write_key_wq("label"," ");
  write_keyword("dertype",dertype);
  begin_section("files");
  begin_section("default");
  write_key_wq("name",(exenv->get_fileprefix()).c_str());
  int nscratch = exenv->get_nscratch();
  write_keyword("nvolume",nscratch);
  char *scrname; scrname = new char[10];
  for(int i=0; iget_scratch(i)).c_str());
  }
  delete[] scrname;
  end_section();
  write_string("file32: ( nvolume = 1 volume1 = \"./\" )\n");
  end_section();

  end_section();
}


void
PsiInput::print(ostream& o)
{
}

}
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/psi/psiinput.h������������������������������������������������������0000644�0013352�0000144�00000003370�07452522324�020630� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������/*
** PSI Input Class
**
** This helper class will set up input decks for the PSI suite of
** ab initio quantum chemistry programs. 
**
** David Sherrill & Justin Fermann
** Center for Computational Quantum Chemistry, University of Georgia
**
*/

#ifdef __GNUG__
#pragma interface
#endif

#ifndef _chemistry_qc_psi_input_h
#define _chemistry_qc_psi_input_h

using namespace std;

#include 
#include 
#include
#include
#include

namespace sc {

class PsiExEnv;
class CorrelationTable;

///////////////////////////////////////////////////
/// PsiInput is a Psi input file

class PsiInput: public RefCount {

  string filename_;
  std::ofstream file_;

  int indentation_;
  
  // No default constructor
  PsiInput() {};

  public:
    PsiInput(const string& name);
    ~PsiInput();
    void open();
    void close();
    void print(std::ostream&);

    void begin_section(const char * s);
    void end_section();
    void write_indent();
    void incindent(int);
    void decindent(int);
    void write_comment(const char *);
    void write_keyword(const char *, const char *);
    void write_keyword(const char *, int);
    void write_keyword(const char *, double);
    void write_keyword_array(const char *, int, int *);
    void write_keyword_array(const char *, int, double *);
    void write_string(const char *);
    void write_key_wq(const char *, const char *);

    /// Construct the "basis" keyword for input
    void write_basis(const Ref&);
    /// Write basis sets explicitly
    void write_basis_sets(const Ref&);
    void write_geom(const Ref&);
    
    void write_defaults(const Ref&, const char *dertype);
};

}

#endif
������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/psi/psitest.cc������������������������������������������������������0000644�0013352�0000144�00000002573�07452522324�020612� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������
#include 
#include 
#include 
#include 

#include 
#include 

using namespace std;
using namespace sc;

void die()
{
  fprintf(stderr,"die\n");
  abort();
}

main(int argc, char**argv)
{

  set_new_handler(die);
  
  // the output stream is standard out
  ostream& o = cout;

  ParsedKeyVal* pkv;
  Ref rpkv(pkv = new ParsedKeyVal());
  pkv->read( SRCDIR "/psi.in");
  pkv = 0; // should only use rpkv

  int i, do_grad = 1;

  for (i=0; rpkv->exists("mole",i); i++) {
      Ref mole;
      mole << rpkv->describedclassvalue("mole",i);
      if (do_grad)
	mole->do_gradient(1);
      else
	mole->do_gradient(0);

      if (mole.nonnull()) {
	  mole->print(o);

          o << "energy = " << mole->energy() << endl;
	  if (do_grad) {
	      o << "gradient:\n";
	      o << incindent; mole->gradient().print(o); o << decindent;
	  }
        }
      else {
          o << "mole[" << i << "] is null\n";
        }
    }

  for (i=0; rpkv->exists("opt",i); i++) {
      Ref opt;
      opt << rpkv->describedclassvalue("opt",i);

      if (opt.nonnull()) {
          //opt->print(o);

          opt->optimize();
        }
      else {
          o << "opt[" << i << "] is null\n";
        }
      opt->function()->print();
    }
}
�������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/psi/psiwfn.cc�������������������������������������������������������0000644�0013352�0000144�00000027414�10044013732�020413� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������
#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;

namespace sc {

//////////////////////////////////////////////////////////////////////////

static ClassDesc PsiWavefunction_cd(
  typeid(PsiWavefunction),"PsiWavefunction",2,"public Wavefunction",
  0, 0, 0);

PsiWavefunction::PsiWavefunction(const Ref&keyval):
  Wavefunction(keyval)
{
  exenv_ << keyval->describedclassvalue("psienv");
  if (exenv_.null()) {
    ExEnv::err0() << "PsiWavefunction::PsiWavefunction: no Psi execution environment object (psienv)" << endl;
    abort();
  }
  
  nirrep_ = molecule()->point_group()->char_table().order();
  docc_ = read_occ(keyval,"docc",nirrep_);
  socc_ = read_occ(keyval,"socc",nirrep_);
  frozen_docc_ = read_occ(keyval,"frozen_docc",nirrep_);
  frozen_uocc_ = read_occ(keyval,"frozen_uocc",nirrep_);

  int bytes = keyval->intvalue("memory");
  if (bytes <= 2000000)
    bytes = 2000000;
  int bytes_str_len = (int)ceil(log10((long double)bytes));
  memory_ = new char[bytes_str_len+5];
  sprintf(memory_,"(%ld B)",bytes);
}

PsiWavefunction::~PsiWavefunction()
{
}

PsiWavefunction::PsiWavefunction(StateIn&s):
  SavableState(s),
  Wavefunction(s)
{
  throw std::runtime_error("PsiWavefunction::PsiWavefunction(StateIn&) -- cannot restore state of Psi wave functions");
}

void
PsiWavefunction::save_data_state(StateOut&s)
{
  throw std::runtime_error("PsiWavefunction::save_data_state -- cannot save state of Psi wave functions, set savestate = no in your input file");
}

void
PsiWavefunction::print(ostream&o) const
{
  Wavefunction::print(o);
  exenv_->print(o);
}

void
PsiWavefunction::compute()
{  
  if (gradient_needed() && !gradient_implemented()) {
    ExEnv::out0() << scprintf("Gradient is not implemented for this Psi wavefunction") << endl;
    abort();
  }
  double energy_acc = desired_value_accuracy();
  double grad_acc = desired_gradient_accuracy();
  if (energy_acc > 1.0e-6) energy_acc = 1.0e-6;
  if (grad_acc > 1.0e-7) grad_acc = 1.0e-7;
  if (gradient_needed() && energy_acc > grad_acc/10.0)
      energy_acc = grad_acc/10.0;

  write_input((int)-log10(energy_acc));
  exenv_->run_psi();

  // read output
  if (gradient_needed()) {
    Ref file11 = exenv_->get_psi_file11();
    file11->open();

    set_energy(file11->get_energy(0));
    set_actual_value_accuracy(energy_acc);

    int natom_mpqc = molecule()->natom();
    int natom = file11->get_natom(0);
    if (natom != natom_mpqc) {
      ExEnv::out0() << scprintf("Number of atoms in MPQC and Psi3 do not match") << endl;
      abort();
    }
    RefSCVector gradientvec = basis()->matrixkit()->vector(moldim());
    for(int atom=0; atomget_grad(0,atom,0);
      gradientvec[3*atom+1] = file11->get_grad(0,atom,1);
      gradientvec[3*atom+2] = file11->get_grad(0,atom,2);
    }
    set_gradient(gradientvec);
    file11->close();
    file11->remove();
  }
  else {
      double energy = 0.0;;
      set_energy(energy);
      set_actual_value_accuracy(energy_acc);
  }
}

RefSymmSCMatrix
PsiWavefunction::density()
{
  abort();
  return 0;
}

int
PsiWavefunction::nelectron()
{
  abort();
  return 0;
}

void
PsiWavefunction::write_basic_input(int conv)
{
  const char *dertype = gradient_needed() ? "first" : "none";

  Ref psiinput = get_psi_input();
  psiinput->write_defaults(exenv_,dertype);
  psiinput->write_keyword("psi:memory",memory_);
  psiinput->begin_section("input");
  psiinput->write_keyword("no_reorient","true");
  psiinput->write_keyword("keep_ref_frame","true");
  psiinput->write_basis(basis());
  if (basis()->max_nfunction_in_shell() != basis()->max_ncartesian_in_shell())
    psiinput->write_keyword("puream","true");
  psiinput->write_geom(molecule());
  psiinput->end_section();
  psiinput->write_basis_sets(basis());
}

// Shamelessly borrowed from class SCF
int *
PsiWavefunction::read_occ(const Ref &keyval, const char *name, int nirrep)
{
  int *occ = 0;
  if (keyval->exists(name)) {
    if (keyval->count(name) != nirrep) {
      ExEnv::err0() << indent
                   << "ERROR: PsiWavefunction: have " << nirrep << " irreps but "
                   << name << " vector is length " << keyval->count(name)
                   << endl;
      abort();
    }
    occ = new int[nirrep];
    for (int i=0; iintvalue(name,i);
    }
  }
  return occ;
}

//////////////////////////////////////////////////////////////////////////

static ClassDesc PsiSCF_cd(
  typeid(PsiSCF),"PsiSCF",1,"public PsiWavefunction",
  0, 0, 0);

PsiSCF::PsiSCF(const Ref&keyval):
  PsiWavefunction(keyval)
{
  if (!docc_ || !socc_) {
    if (keyval->exists("total_charge") && keyval->exists("multiplicity")) {
      charge_ = keyval->intvalue("total_charge");
      multp_ = keyval->intvalue("multiplicity");
      if (multp_ < 1) {
	ExEnv::err0() << indent
		      << "ERROR: PsiSCF: valid multiplicity has to be >= 1" << endl;
	abort();
      }
    }
    else {
      ExEnv::err0() << indent
		    << "ERROR: PsiSCF: multiplicity and total_charge need "
		    << "to be specified when docc (socc) are missing" << endl;
      abort();
    }
  }
}

PsiSCF::~PsiSCF()
{
}

PsiSCF::PsiSCF(StateIn&s):
  PsiWavefunction(s)
{
}

void
PsiSCF::save_data_state(StateOut&s)
{
  PsiWavefunction::save_data_state(s);
}

//////////////////////////////////////////////////////////////////////////

static ClassDesc PsiCLHF_cd(
  typeid(PsiCLHF),"PsiCLHF",1,"public PsiSCF",
  0, create, create);

PsiCLHF::PsiCLHF(const Ref&keyval):
  PsiSCF(keyval)
{
  if (!docc_ && multp_ != 1) {
    ExEnv::err0() << indent
		  << "ERROR: PsiCLHF: multiplicity should be 1 for CLHF wave function" << endl;
    abort();
  }
}

PsiCLHF::~PsiCLHF()
{
}

PsiCLHF::PsiCLHF(StateIn&s):
  PsiSCF(s)
{
}

void
PsiCLHF::write_basic_input(int convergence)
{
  Ref input = get_psi_input();
  input->write_keyword("psi:reference","rhf");
  if (docc_)
    input->write_keyword_array("psi:docc",nirrep_,docc_);
  else {
    input->write_keyword("psi:multp",multp_);
    input->write_keyword("psi:charge",charge_);
  }
}

void
PsiCLHF::write_input(int convergence)
{
  Ref input = get_psi_input();
  input->open();
  PsiWavefunction::write_basic_input(convergence);
  write_basic_input(convergence);
  input->write_keyword("psi:wfn","scf");
  input->close();
}

//////////////////////////////////////////////////////////////////////////

static ClassDesc PsiHSOSHF_cd(
  typeid(PsiHSOSHF),"PsiHSOSHF",1,"public PsiSCF",
  0, create, create);

PsiHSOSHF::PsiHSOSHF(const Ref&keyval):
  PsiSCF(keyval)
{
  if ((!docc_ || !socc_) && multp_ == 1) {
    ExEnv::err0() << indent
		  << "ERROR: PsiHSOSHF: multiplicity should be > 1 for HSOSHF wave function" << endl;
    abort();
  }
}

PsiHSOSHF::~PsiHSOSHF()
{
}

PsiHSOSHF::PsiHSOSHF(StateIn&s):
  PsiSCF(s)
{
}

void
PsiHSOSHF::write_basic_input(int convergence)
{
  Ref input = get_psi_input();
  input->write_keyword("psi:reference","rohf");
  if (docc_)
    input->write_keyword_array("psi:docc",nirrep_,docc_);
  if (socc_)
    input->write_keyword_array("psi:socc",nirrep_,socc_);
}

void
PsiHSOSHF::write_input(int convergence)
{
  Ref input = get_psi_input();
  input->open();
  PsiWavefunction::write_basic_input(convergence);
  write_basic_input(convergence);
  input->write_keyword("psi:wfn","scf");
  input->close();
}


//////////////////////////////////////////////////////////////////////////

static ClassDesc PsiUHF_cd(
  typeid(PsiUHF),"PsiUHF",1,"public PsiSCF",
  0, create, create);

PsiUHF::PsiUHF(const Ref&keyval):
  PsiSCF(keyval)
{
}

PsiUHF::~PsiUHF()
{
}

PsiUHF::PsiUHF(StateIn&s):
  PsiSCF(s)
{
}

void
PsiUHF::write_basic_input(int convergence)
{
  Ref input = get_psi_input();
  input->write_keyword("psi:reference","uhf");
  if (docc_)
    input->write_keyword_array("psi:docc",nirrep_,docc_);
  if (socc_)
    input->write_keyword_array("psi:socc",nirrep_,socc_);
}

void
PsiUHF::write_input(int convergence)
{
  Ref input = get_psi_input();
  input->open();
  PsiWavefunction::write_basic_input(convergence);
  write_basic_input(convergence);
  input->write_keyword("psi:wfn","scf");
  input->close();
}

//////////////////////////////////////////////////////////////////////////

static ClassDesc PsiCCSD_cd(
  typeid(PsiCCSD),"PsiCCSD",1,"public PsiWavefunction",
  0, create, create);

PsiCCSD::PsiCCSD(const Ref&keyval):
  PsiWavefunction(keyval)
{
  reference_ << keyval->describedclassvalue("reference");
  if (reference_.null()) {
    ExEnv::err0() << "PsiCCSD::PsiCCSD: no reference wavefunction" << endl;
    abort();
  }
}

PsiCCSD::~PsiCCSD()
{
}

PsiCCSD::PsiCCSD(StateIn&s):
  PsiWavefunction(s)
{
  reference_ << SavableState::restore_state(s);
}

int
PsiCCSD::gradient_implemented() const
{
  int impl = 0;
  PsiSCF::RefType reftype = reference_->reftype();
  if (reftype == PsiSCF::rhf || reftype == PsiSCF::hsoshf)
    impl = 1;
  return impl;
}

void
PsiCCSD::save_data_state(StateOut&s)
{
  PsiWavefunction::save_data_state(s);
  SavableState::save_state(reference_.pointer(),s);
}

void
PsiCCSD::write_input(int convergence)
{
  if (gradient_needed())
    reference_->do_gradient(1);
  else
    reference_->do_gradient(0);
    
  Ref input = get_psi_input();
  input->open();
  PsiWavefunction::write_basic_input(convergence);
  reference_->write_basic_input(convergence);
  input->write_keyword("psi:wfn","ccsd");
  if (frozen_docc_)
    input->write_keyword_array("psi:frozen_docc",nirrep_,frozen_docc_);
  if (frozen_uocc_)
    input->write_keyword_array("psi:frozen_uocc",nirrep_,frozen_uocc_);
  input->close();
}

//////////////////////////////////////////////////////////////////////////

static ClassDesc PsiCCSD_T_cd(
  typeid(PsiCCSD_T),"PsiCCSD_T",1,"public PsiWavefunction",
  0, create, create);

PsiCCSD_T::PsiCCSD_T(const Ref&keyval):
  PsiWavefunction(keyval)
{
  reference_ << keyval->describedclassvalue("reference");
  if (reference_.null()) {
    ExEnv::err0() << "PsiCCSD_T::PsiCCSD_T: no reference wavefunction" << endl;
    abort();
  }

  PsiSCF::RefType reftype = reference_->reftype();
  if (reftype == PsiSCF::hsoshf) {
    ExEnv::err0() << "PsiCCSD_T::PsiCCSD_T: HSOSHF-based CCSD(T) has not been implemented yet" << endl;
    abort();
  }
}

PsiCCSD_T::~PsiCCSD_T()
{
}

PsiCCSD_T::PsiCCSD_T(StateIn&s):
  PsiWavefunction(s)
{
  reference_ << SavableState::restore_state(s);
}

int
PsiCCSD_T::gradient_implemented() const
{
  int impl = 0;
  PsiSCF::RefType reftype = reference_->reftype();
  return impl;
}

void
PsiCCSD_T::save_data_state(StateOut&s)
{
  PsiWavefunction::save_data_state(s);
  SavableState::save_state(reference_.pointer(),s);
}

void
PsiCCSD_T::write_input(int convergence)
{
  if (gradient_needed())
    reference_->do_gradient(1);
  else
    reference_->do_gradient(0);
    
  Ref input = get_psi_input();
  input->open();
  PsiWavefunction::write_basic_input(convergence);
  reference_->write_basic_input(convergence);
  input->write_keyword("psi:wfn","ccsd");
  input->begin_section("psi");
  input->write_keyword("exec","(\"cints\" \"cscf\" \"transqt\" \"ccsort\" \"ccenergy\" \"cchbar\" \"cctriples\")");
  input->end_section();
  if (frozen_docc_)
    input->write_keyword_array("psi:frozen_docc",nirrep_,frozen_docc_);
  if (frozen_uocc_)
    input->write_keyword_array("psi:frozen_uocc",nirrep_,frozen_uocc_);
  input->close();
}

//////////////////////////////////////////////////////////////////////////

}

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/psi/psiwfn.h��������������������������������������������������������0000644�0013352�0000144�00000011347�07453153526�020273� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������
#ifdef __GNUC__
#pragma interface
#endif

#ifndef _chemistry_qc_psi_psiwfn_h
#define _chemistry_qc_psi_psiwfn_h

#include 
#include 

namespace sc {

///////////////////////////////////////////////////////////////////
/** PsiWavefunction is an abstract base for all Psi wave functions.
Its KeyVal constructor is invoked by all KeyVal constructors of
concrete implementations of PsiWavefunction.
*/

class PsiWavefunction: public Wavefunction {

    Ref exenv_;

    int* read_occ(const Ref &keyval, const char *name, int nirrep);

  protected:
    int nirrep_;
    int *docc_;
    int *socc_;
    int *frozen_docc_;
    int *frozen_uocc_;
    int multp_;
    int charge_;
    char *memory_;
    /// Prepares a complete Psi input file. The input file is assumed to have been opened.
    virtual void write_input(int conv) =0;

  public:
    /** The KeyVal constructor.

        


        
psienv
 Specifies a PsiExEnv object.  There
        is no default.

	
memory
 This integer specifies the amount of memory
	(in bytes) for Psi to use. The default is 2000000.

        
debug
 This integer can be used to produce output
        for debugging.  The default is 0.

        
 */
    PsiWavefunction(const Ref&);
    PsiWavefunction(StateIn&);
    ~PsiWavefunction();

    void save_data_state(StateOut&);

    /** Writes out Psi input file entries specific to this PsiWavefunction.
	The input file is assumed to have been opened. */
    virtual void write_basic_input(int conv);
    void compute();
    void print(std::ostream&o=ExEnv::out0()) const;
    RefSymmSCMatrix density();
    int nelectron();

    /// Return an associated PsiExEnv object
    Ref get_psi_exenv() const { return exenv_; };
    /// Return an associated PsiInput object
    Ref get_psi_input() const { return exenv_->get_psi_input(); };
};

///////////////////////////////////////////////////////////////////
/// PsiSCF is an abstract base for all Psi SCF wave functions

class PsiSCF: public PsiWavefunction {
  public:
    PsiSCF(const Ref&);
    PsiSCF(StateIn&);
    ~PsiSCF();
    void save_data_state(StateOut&);

    enum RefType {rhf, hsoshf, uhf};
    /// Returns the PsiSCF::RefType of this particular Psi SCF wave function
    virtual PsiSCF::RefType reftype() const =0;
};

///////////////////////////////////////////////////////////////////
/// PsiCLHF is a concrete implementation of Psi RHF wave function

class PsiCLHF: public PsiSCF {
  protected:
    void write_input(int conv);
  public:
    PsiCLHF(const Ref&);
    PsiCLHF(StateIn&);
    ~PsiCLHF();

    void write_basic_input(int conv);
    int spin_polarized() { return 0;};
    int gradient_implemented() const { return 1;};
    PsiSCF::RefType reftype() const { return rhf;};
};

///////////////////////////////////////////////////////////////////
/// PsiHSOSHF is a concrete implementation of Psi ROHF wave function

class PsiHSOSHF: public PsiSCF {
  protected:
    void write_input(int conv);
  public:
    PsiHSOSHF(const Ref&);
    PsiHSOSHF(StateIn&);
    ~PsiHSOSHF();

    void write_basic_input(int conv);
    int spin_polarized() { return 0;};
    int gradient_implemented() const { return 1;};
    PsiSCF::RefType reftype() const { return hsoshf;};
};

///////////////////////////////////////////////////////////////////
/// PsiUHF is a concrete implementation of Psi UHF wave function

class PsiUHF: public PsiSCF {
  protected:
    void write_input(int conv);
  public:
    PsiUHF(const Ref&);
    PsiUHF(StateIn&);
    ~PsiUHF();

    void write_basic_input(int conv);
    int spin_polarized() { return 1;};
    int gradient_implemented() const { return 1;};
    PsiSCF::RefType reftype() const { return uhf;};
};

///////////////////////////////////////////////////////////////////
/// PsiCCSD is a concrete implementation of Psi CCSD wave function

class PsiCCSD: public PsiWavefunction {
    Ref reference_;
  protected:
    void write_input(int conv);
  public:
    PsiCCSD(const Ref&);
    PsiCCSD(StateIn&);
    ~PsiCCSD();
    void save_data_state(StateOut&);
    int spin_polarized() { return reference_->spin_polarized();};
    int gradient_implemented() const;
};

///////////////////////////////////////////////////////////////////
/// PsiCCSD_T is a concrete implementation of Psi CCSD(T) wave function

class PsiCCSD_T: public PsiWavefunction {
    Ref reference_;
  protected:
    void write_input(int conv);
  public:
    PsiCCSD_T(const Ref&);
    PsiCCSD_T(StateIn&);
    ~PsiCCSD_T();

    void save_data_state(StateOut&);
    int spin_polarized() { return reference_->spin_polarized();};
    int gradient_implemented() const;
};

}

#endif
mpqc-2.3.1/src/lib/chemistry/qc/scf/0000755001335200001440000000000010410320741016544 5ustar  cljanssusersmpqc-2.3.1/src/lib/chemistry/qc/scf/Makefile0000644001335200001440000000345310070325320020211 0ustar  cljanssusers#
# Makefile
#
# Copyright (C) 1996 Limit Point Systems, Inc.
#
# Author: Edward Seidl 
# Maintainer: LPS
#
# This file is part of the SC Toolkit.
#
# The SC Toolkit is free software; you can redistribute it and/or modify
# it under the terms of the GNU Library General Public License as published by
# the Free Software Foundation; either version 2, or (at your option)
# any later version.
#
# The SC Toolkit is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
# GNU Library General Public License for more details.
#
# You should have received a copy of the GNU Library General Public License
# along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
# the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
#
# The U.S. Government is granted a limited license as per AL 91-7.
#
TOPDIR=../../../../..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif

include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile

TARGET_TO_MAKE = libSCscf
BIN_OR_LIB = LIB

TESTPROGS = scftest

SRCS = scf.cc scfvector.cc scfgradient.cc scfops.cc effh.cc \
       clscf.cc clhf.cc hsosscf.cc hsoshf.cc \
       ossscf.cc osshf.cc tcscf.cc tchf.cc \
       uscf.cc uhf.cc \
       tmplinst.cc svd.cc

LIBOBJ= $(SRCS:%.cc=%.$(OBJSUF))

default:: $(DEPENDINCLUDE)

include $(SRCDIR)/$(TOPDIR)/lib/GlobalRules

LIBS = $(shell $(LISTLIBS) $(INCLUDE) $(SRCDIR)/../dft/LIBS.h)

scftest:: scftest.$(OBJSUF) $(LIBS)
	$(LTLINK) $(CXX) $(LDFLAGS) -o scftest $^ $(SYSLIBS) $(LTLINKBINOPTS)

scftest.$(OBJSUF): scftest.cc
	$(LTCOMP) $(CXX) $(CXXFLAGS) $(CPPFLAGS) -DSRCDIR=\"$(SRCDIR)\" -c $<

$(LIBOBJ:.$(OBJSUF)=.d): $(DEPENDINCLUDE)
ifneq ($(DODEPEND),no)
include $(LIBOBJ:.$(OBJSUF)=.d) scftest.d
endif

mpqc-2.3.1/src/lib/chemistry/qc/scf/LIBS.h0000644001335200001440000000032507416757023017471 0ustar  cljanssuserslibSCscf.LIBSUF
#include 
#include 
#include 
#include 
#include 
#include 

mpqc-2.3.1/src/lib/chemistry/qc/scf/clhftmpl.h0000644001335200001440000000742207713775173020564 0ustar  cljanssusers
#include 
#include 

#undef SCF_CHECK_BOUNDS

#ifdef SCF_CHECK_BOUNDS
#define CHECK(ival,pval,ij,kl,con) check(ival,pval,ij,kl,con)
#else
#define CHECK(ival,pval,ij,kl,con)
#endif

namespace sc {

class LocalCLHFContribution {
  private:
    double * const restrictxx gmat;
    double * const restrictxx pmat;

    double ibound_;
    double pbound_;

  public:
    LocalCLHFContribution(double *g, double *p) : gmat(g), pmat(p) {}
    ~LocalCLHFContribution() {}

    void set_bound(double i, double p) { ibound_ = i; pbound_ = p; }
    void check(double ival, double pval, int ij, int kl, const char *contrib)
        {
          int bad = 0;
          if ( 1.000001 * ibound_ < (ival > 0 ? ival : -ival)) {
              ExEnv::errn() << "BAD INTEGRAL BOUND" << std::endl;
              ExEnv::errn() << " bound = " << ibound_ << std::endl;
              ExEnv::errn() << " value = " << ival << std::endl;
              bad = 1;
            }
          if ( 1.000001 * pbound_ < (pval > 0 ? pval : -pval)) {
              ExEnv::errn() << "BAD DENSITY BOUND" << std::endl;
              ExEnv::errn() << " bound = " << pbound_ << std::endl;
              ExEnv::errn() << " value = " << pval << std::endl;
              bad = 1;
            }
          if (bad) {
              ExEnv::errn() << " ij    = " << ij << std::endl;
              ExEnv::errn() << " kl    = " << kl << std::endl;
              ExEnv::errn() << " cont  = " << contrib << std::endl;
              abort();
            }
        }

    inline void cont1(int ij, int kl, double val) {
      gmat[ij] += val*pmat[kl]; CHECK(val,pmat[kl],ij,kl,"cont1a");
      gmat[kl] += val*pmat[ij]; CHECK(val,pmat[ij],ij,kl,"cont1b");
    }
    
    inline void cont2(int ij, int kl, double val) {
      val *= -0.25;
      gmat[ij] += val*pmat[kl]; CHECK(4*val,0.25*pmat[kl],ij,kl,"cont2a");
      gmat[kl] += val*pmat[ij]; CHECK(4*val,0.25*pmat[ij],ij,kl,"cont2b");
    }
    
    inline void cont3(int ij, int kl, double val) {
      val *= -0.5;
      gmat[ij] += val*pmat[kl]; CHECK(2*val,0.5*pmat[kl],ij,kl,"cont3a");
      gmat[kl] += val*pmat[ij]; CHECK(2*val,0.5*pmat[ij],ij,kl,"cont3b");
    }
    
    inline void cont4(int ij, int kl, double val) {
      val *= 0.75;
      gmat[ij] += val*pmat[kl]; CHECK(4./3.*val,0.75*pmat[kl],ij,kl,"cont4a");
      gmat[kl] += val*pmat[ij]; CHECK(4./3.*val,0.75*pmat[ij],ij,kl,"cont4b");
    }
    
    inline void cont5(int ij, int kl, double val) {
      val *= 0.5;
      gmat[ij] += val*pmat[kl]; CHECK(2*val,0.5*pmat[kl],ij,kl,"cont5a");
      gmat[kl] += val*pmat[ij]; CHECK(2*val,0.5*pmat[ij],ij,kl,"cont5b");
    }
};

class LocalCLHFEnergyContribution {
  private:
    double * const pmat;

  public:
    double ec;
    double ex;

    void set_bound(double,double) {}
    
    LocalCLHFEnergyContribution(double *p) : pmat(p) {
      ec=ex=0;
    }
    ~LocalCLHFEnergyContribution() {}

    inline void cont1(int ij, int kl, double val) {
      ec += val*pmat[ij]*pmat[kl];
    }
    
    inline void cont2(int ij, int kl, double val) {
      ex -= 0.25*val*pmat[ij]*pmat[kl];
    }
    
    inline void cont3(int ij, int kl, double val) {
      ex -= 0.5*val*pmat[ij]*pmat[kl];
    }
    
    inline void cont4(int ij, int kl, double val) {
      ec += val*pmat[ij]*pmat[kl];
      ex -= 0.25*val*pmat[ij]*pmat[kl];
    }
    
    inline void cont5(int ij, int kl, double val) {
      ec += val*pmat[ij]*pmat[kl];
      ex -= 0.5*val*pmat[ij]*pmat[kl];
    }
};

class LocalCLHFGradContribution {
  private:
    double * const pmat;

  public:
    LocalCLHFGradContribution(double *p) : pmat(p) {}
    ~LocalCLHFGradContribution() {}

    inline double cont1(int ij, int kl) {
      return pmat[ij]*pmat[kl];
    }

    inline double cont2(int ij, int kl) {
      return pmat[ij]*pmat[kl];
    }
};

}
mpqc-2.3.1/src/lib/chemistry/qc/scf/clhf.cc0000644001335200001440000001704307452522324020011 0ustar  cljanssusers//
// clhf.cc --- implementation of the closed shell Hartree-Fock SCF class
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 
#include 
#include 

#include 

#include 
#include 
#include 

using namespace std;
using namespace sc;

///////////////////////////////////////////////////////////////////////////
// CLHF

static ClassDesc CLHF_cd(
  typeid(CLHF),"CLHF",1,"public CLSCF",
  0, create, create);

CLHF::CLHF(StateIn& s) :
  SavableState(s),
  CLSCF(s)
{
}

CLHF::CLHF(const Ref& keyval) :
  CLSCF(keyval)
{
}

CLHF::~CLHF()
{
}

void
CLHF::save_data_state(StateOut& s)
{
  CLSCF::save_data_state(s);
}

int
CLHF::value_implemented() const
{
  return 1;
}

int
CLHF::gradient_implemented() const
{
  return 1;
}

void
CLHF::print(ostream&o) const
{
  CLSCF::print(o);
}

//////////////////////////////////////////////////////////////////////////////

void
CLHF::ao_fock(double accuracy)
{
  int i;
  int nthread = threadgrp_->nthread();

  Ref pl = integral()->petite_list(basis());
  
  // calculate G.  First transform cl_dens_diff_ to the AO basis, then
  // scale the off-diagonal elements by 2.0
  tim_enter("setup");
  RefSymmSCMatrix dd = cl_dens_diff_;
  cl_dens_diff_ = pl->to_AO_basis(dd);
  cl_dens_diff_->scale(2.0);
  cl_dens_diff_->scale_diagonal(0.5);
  tim_exit("setup");

  // now try to figure out the matrix specialization we're dealing with
  // if we're using Local matrices, then there's just one subblock, or
  // see if we can convert G and P to local matrices

  if (debug_>1) {
    cl_gmat_.print("cl_gmat before build");
    cl_dens_diff_.print("cl_dens_diff before build");
  }

  if (local_ || local_dens_) {
    // grab the data pointers from the G and P matrices
    double *gmat, *pmat;
    tim_enter("local data");
    RefSymmSCMatrix gtmp = get_local_data(cl_gmat_, gmat, SCF::Accum);
    RefSymmSCMatrix ptmp = get_local_data(cl_dens_diff_, pmat, SCF::Read);
    tim_exit("local data");

    tim_enter("init pmax");
    signed char * pmax = init_pmax(pmat);
    tim_exit("init pmax");
  
    tim_enter("ao_gmat");
    LocalGBuild **gblds =
      new LocalGBuild*[nthread];
    LocalCLHFContribution **conts = new LocalCLHFContribution*[nthread];
    
    double **gmats = new double*[nthread];
    gmats[0] = gmat;
    
    Ref bs = basis();
    int ntri = i_offset(bs->nbasis());

    double gmat_accuracy = accuracy;
    if (min_orthog_res() < 1.0) { gmat_accuracy *= min_orthog_res(); }

    for (i=0; i < nthread; i++) {
      if (i) {
        gmats[i] = new double[ntri];
        memset(gmats[i], 0, sizeof(double)*ntri);
      }
      conts[i] = new LocalCLHFContribution(gmats[i], pmat);
      gblds[i] = new LocalGBuild(*conts[i], tbis_[i],
               pl, bs, scf_grp_, pmax, gmat_accuracy, nthread, i
        );

      threadgrp_->add_thread(i, gblds[i]);
    }

    tim_enter("start thread");
    if (threadgrp_->start_threads() < 0) {
      ExEnv::err0() << indent
           << "CLHF: error starting threads" << endl;
      abort();
    }
    tim_exit("start thread");

    tim_enter("stop thread");
    if (threadgrp_->wait_threads() < 0) {
      ExEnv::err0() << indent
           << "CLHF: error waiting for threads" << endl;
      abort();
    }
    tim_exit("stop thread");
      
    double tnint=0;
    for (i=0; i < nthread; i++) {
      tnint += gblds[i]->tnint;

      if (i) {
        for (int j=0; j < ntri; j++)
          gmat[j] += gmats[i][j];
        delete[] gmats[i];
      }

      delete gblds[i];
      delete conts[i];
    }

    delete[] gmats;
    delete[] gblds;
    delete[] conts;
    delete[] pmax;
      
    scf_grp_->sum(&tnint, 1, 0, 0);
    ExEnv::out0() << indent << scprintf("%20.0f integrals\n", tnint);

    tim_exit("ao_gmat");

    // if we're running on multiple processors, then sum the G matrix
    tim_enter("sum");
    if (scf_grp_->n() > 1)
      scf_grp_->sum(gmat, i_offset(basis()->nbasis()));
    tim_exit("sum");

    // if we're running on multiple processors, or we don't have local
    // matrices, then accumulate gtmp back into G
    tim_enter("accum");
    if (!local_ || scf_grp_->n() > 1)
      cl_gmat_->convert_accumulate(gtmp);
    tim_exit("accum");
  }

  // for now quit
  else {
    ExEnv::err0() << indent << "Cannot yet use anything but Local matrices\n";
    abort();
  }
  
  tim_enter("symm");
  // get rid of AO delta P
  cl_dens_diff_ = dd;
  dd = cl_dens_diff_.clone();

  // now symmetrize the skeleton G matrix, placing the result in dd
  RefSymmSCMatrix skel_gmat = cl_gmat_.copy();
  skel_gmat.scale(1.0/(double)pl->order());
  if (debug_>1) {
    skel_gmat.print("skel_gmat before symmetrize");
  }
  pl->symmetrize(skel_gmat,dd);
  if (debug_>1) {
    dd.print("dd after symmetrize");
  }
  tim_exit("symm");

  // F = H+G
  cl_fock_.result_noupdate().assign(hcore_);
  cl_fock_.result_noupdate().accumulate(dd);
  accumddh_->accum(cl_fock_.result_noupdate());
  cl_fock_.computed()=1;
}

/////////////////////////////////////////////////////////////////////////////

void
CLHF::two_body_energy(double &ec, double &ex)
{
  tim_enter("clhf e2");
  ec = 0.0;
  ex = 0.0;

  if (local_ || local_dens_) {
    // grab the data pointers from the G and P matrices
    double *pmat;
    tim_enter("local data");
    RefSymmSCMatrix dens = ao_density();
    dens->scale(2.0);
    dens->scale_diagonal(0.5);
    RefSymmSCMatrix ptmp = get_local_data(dens, pmat, SCF::Read);
    tim_exit("local data");

    // initialize the two electron integral classes
    Ref tbi = integral()->electron_repulsion();
    tbi->set_integral_storage(0);

    tim_enter("init pmax");
    signed char * pmax = init_pmax(pmat);
    tim_exit("init pmax");
  
    LocalCLHFEnergyContribution lclc(pmat);
    Ref pl = integral()->petite_list();
    LocalGBuild
      gb(lclc, tbi, pl, basis(), scf_grp_, pmax,
         1.e-20/*desired_value_accuracy()/100.0*/);
    gb.run();

    delete[] pmax;

    ec = lclc.ec;
    ex = lclc.ex;
  }
  else {
    ExEnv::err0() << indent << "Cannot yet use anything but Local matrices\n";
    abort();
  }
  tim_exit("clhf e2");
}

/////////////////////////////////////////////////////////////////////////////

void
CLHF::two_body_deriv(double * tbgrad)
{
  two_body_deriv_hf(tbgrad, 1.0);
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/scf/clhf.h0000644001335200001440000000342307452522324017650 0ustar  cljanssusers//
// clhf.h --- definition of the closed shell Hartree-Fock SCF class
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_scf_clhf_h
#define _chemistry_qc_scf_clhf_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

namespace sc {

// //////////////////////////////////////////////////////////////////////////

/// CLHF is a Hartree-Fock specialization of CLSCF.
class CLHF: public CLSCF {
  public:
    CLHF(StateIn&);
    CLHF(const Ref&);
    ~CLHF();

    void save_data_state(StateOut&);

    void print(std::ostream&o=ExEnv::out0()) const;

    void two_body_energy(double &ec, double &ex);

    int value_implemented() const;
    int gradient_implemented() const;

  protected:
    void ao_fock(double accuracy);
    void two_body_deriv(double*);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/scf/clscf.cc0000644001335200001440000004014010303653635020160 0ustar  cljanssusers//
// clscf.cc --- implementation of the closed shell SCF class
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 
#include 
#include 

#include 
#include 
#include 
#include 

#include 

#include 

#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

namespace sc {

///////////////////////////////////////////////////////////////////////////
// CLSCF

static ClassDesc CLSCF_cd(
  typeid(CLSCF),"CLSCF",2,"public SCF",
  0, 0, 0);

CLSCF::CLSCF(StateIn& s) :
  SavableState(s),
  SCF(s),
  cl_fock_(this)
{
  cl_fock_.result_noupdate() =
    basis_matrixkit()->symmmatrix(so_dimension());
  cl_fock_.restore_state(s);
  cl_fock_.result_noupdate().restore(s);
  
  s.get(user_occupations_);
  s.get(tndocc_);
  s.get(nirrep_);
  s.get(ndocc_);
  if (s.version(::class_desc()) >= 2) {
    s.get(initial_ndocc_);
    most_recent_pg_ << SavableState::restore_state(s);
  } else {
    initial_ndocc_ = new int[nirrep_];
    memcpy(initial_ndocc_, ndocc_, sizeof(int)*nirrep_);
  }

  // now take care of memory stuff
  init_mem(2);
}

CLSCF::CLSCF(const Ref& keyval) :
  SCF(keyval),
  cl_fock_(this)
{
  int i;
  int me = scf_grp_->me();
  
  cl_fock_.compute()=0;
  cl_fock_.computed()=0;
  
  // calculate the total nuclear charge
  double Znuc=molecule()->nuclear_charge();

  // check to see if this is to be a charged molecule
  double charge = keyval->doublevalue("total_charge");

  int nelectron = (int)((Znuc-charge+1.0e-4));
  
  // now see if ndocc was specified
  if (keyval->exists("ndocc")) {
    tndocc_ = keyval->intvalue("ndocc");
  } else {
    tndocc_ = nelectron/2;
    if (nelectron%2 && me==0) {
      ExEnv::err0() << endl
           << indent << "CLSCF::init: Warning, there's a leftover electron.\n"
           << incindent << indent << "total_charge = " << charge << endl
           << indent << "total nuclear charge = " << Znuc << endl
           << indent << "ndocc_ = " << tndocc_ << endl << decindent;
    }
  }

  ExEnv::out0() << endl << indent
       << "CLSCF::init: total charge = " << Znuc-2*tndocc_ << endl << endl;

  nirrep_ = molecule()->point_group()->char_table().ncomp();

  ndocc_ = read_occ(keyval, "docc", nirrep_);
  if (ndocc_) {
    user_occupations_=1;
    initial_ndocc_ = new int[nirrep_];
    memcpy(initial_ndocc_, ndocc_, sizeof(int)*nirrep_);
  } else {
    initial_ndocc_=0;
    ndocc_=0;
    user_occupations_=0;
    set_occupations(0);
  }

  ExEnv::out0() << indent << "docc = [";
  for (i=0; i < nirrep_; i++)
    ExEnv::out0() << " " << ndocc_[i];
  ExEnv::out0() << " ]\n";

  ExEnv::out0() << indent << "nbasis = " << basis()->nbasis() << endl;

  // check to see if this was done in SCF(keyval)
  if (!keyval->exists("maxiter"))
    maxiter_ = 100;

  // now take care of memory stuff
  init_mem(2);
}

CLSCF::~CLSCF()
{
  if (ndocc_) {
    delete[] ndocc_;
    ndocc_=0;
  }
  delete[] initial_ndocc_;
}

void
CLSCF::save_data_state(StateOut& s)
{
  SCF::save_data_state(s);

  cl_fock_.save_data_state(s);
  cl_fock_.result_noupdate().save(s);
  
  s.put(user_occupations_);
  s.put(tndocc_);
  s.put(nirrep_);
  s.put(ndocc_,nirrep_);
  s.put(initial_ndocc_,nirrep_);
  SavableState::save_state(most_recent_pg_.pointer(),s);
}

double
CLSCF::occupation(int ir, int i)
{
  if (i < ndocc_[ir]) return 2.0;
  return 0.0;
}

int
CLSCF::n_fock_matrices() const
{
  return 1;
}

RefSymmSCMatrix
CLSCF::fock(int n)
{
  if (n > 0) {
    ExEnv::err0() << indent
         << "CLSCF::fock: there is only one fock matrix, "
         << scprintf("but fock(%d) was requested\n",n);
    abort();
  }

  return cl_fock_.result();
}

int
CLSCF::spin_polarized()
{
  return 0;
}

void
CLSCF::print(ostream&o) const
{
  SCF::print(o);
  o << indent << "CLSCF Parameters:\n" << incindent
    << indent << "charge = " << molecule()->nuclear_charge()-2*tndocc_ << endl
    << indent << "ndocc = " << tndocc_ << endl
    << indent << "docc = [";
  for (int i=0; i < nirrep_; i++)
    o << " " << ndocc_[i];
  o << " ]" << endl << decindent << endl;
}

//////////////////////////////////////////////////////////////////////////////

void
CLSCF::set_occupations(const RefDiagSCMatrix& ev)
{
  if (user_occupations_ || (initial_ndocc_ && ev.null())) {
    if (form_occupations(ndocc_, initial_ndocc_)) {
      most_recent_pg_ = new PointGroup(molecule()->point_group());
      return;
    }
    ExEnv::out0() << indent
         << "CLSCF: WARNING: reforming occupation vector from scratch" << endl;
  }
  
  if (nirrep_==1) {
    delete[] ndocc_;
    ndocc_=new int[1];
    ndocc_[0]=tndocc_;
    if (!initial_ndocc_) {
      initial_ndocc_=new int[1];
      initial_ndocc_[0]=tndocc_;
    }
    return;
  }
  
  int i,j;
  
  RefDiagSCMatrix evals;
  
  if (ev.null()) {
    initial_vector(0);
    evals = eigenvalues_.result_noupdate();
  }
  else
    evals = ev;

  // first convert evals to something we can deal with easily
  BlockedDiagSCMatrix *evalsb = require_dynamic_cast(evals,
                                                 "CLSCF::set_occupations");
  
  double **vals = new double*[nirrep_];
  for (i=0; i < nirrep_; i++) {
    int nf=oso_dimension()->blocks()->size(i);
    if (nf) {
      vals[i] = new double[nf];
      evalsb->block(i)->convert(vals[i]);
    } else {
      vals[i] = 0;
    }
  }

  // now loop to find the tndocc_ lowest eigenvalues and populate those
  // MO's
  int *newocc = new int[nirrep_];
  memset(newocc,0,sizeof(int)*nirrep_);

  for (i=0; i < tndocc_; i++) {
    // find lowest eigenvalue
    int lir=0,ln=0;
    double lowest=999999999;

    for (int ir=0; ir < nirrep_; ir++) {
      int nf=oso_dimension()->blocks()->size(ir);
      if (!nf)
        continue;
      for (j=0; j < nf; j++) {
        if (vals[ir][j] < lowest) {
          lowest=vals[ir][j];
          lir=ir;
          ln=j;
        }
      }
    }
    vals[lir][ln]=999999999;
    newocc[lir]++;
  }

  // get rid of vals
  for (i=0; i < nirrep_; i++)
    if (vals[i])
      delete[] vals[i];
  delete[] vals;

  if (!ndocc_) {
    ndocc_=newocc;
  } else if (most_recent_pg_.nonnull()
             && most_recent_pg_->equiv(molecule()->point_group())) {
    // test to see if newocc is different from ndocc_
    for (i=0; i < nirrep_; i++) {
      if (ndocc_[i] != newocc[i]) {
        ExEnv::err0() << indent << "CLSCF::set_occupations:  WARNING!!!!\n"
             << incindent << indent
             << scprintf("occupations for irrep %d have changed\n",i+1)
             << indent
             << scprintf("ndocc was %d, changed to %d", ndocc_[i],newocc[i])
             << endl << decindent;
      }
    }

    memcpy(ndocc_,newocc,sizeof(int)*nirrep_);
    delete[] newocc;
  }

  if (!initial_ndocc_
      || initial_pg_->equiv(molecule()->point_group())) {
    delete[] initial_ndocc_;
    initial_ndocc_ = new int[nirrep_];
    memcpy(initial_ndocc_,ndocc_,sizeof(int)*nirrep_);
  }

  most_recent_pg_ = new PointGroup(molecule()->point_group());
}

void
CLSCF::symmetry_changed()
{
  SCF::symmetry_changed();
  cl_fock_.result_noupdate()=0;
  nirrep_ = molecule()->point_group()->char_table().ncomp();
  set_occupations(0);
}

//////////////////////////////////////////////////////////////////////////////
//
// scf things
//

void
CLSCF::init_vector()
{
  init_threads();

  // initialize the two electron integral classes
  ExEnv::out0() << indent
       << "integral intermediate storage = " << integral()->storage_used()
       << " bytes" << endl;
  ExEnv::out0() << indent
       << "integral cache = " << integral()->storage_unused()
       << " bytes" << endl;

  // allocate storage for other temp matrices
  cl_dens_ = hcore_.clone();
  cl_dens_.assign(0.0);
  
  cl_dens_diff_ = hcore_.clone();
  cl_dens_diff_.assign(0.0);

  // gmat is in AO basis
  cl_gmat_ = basis()->matrixkit()->symmmatrix(basis()->basisdim());
  cl_gmat_.assign(0.0);

  if (cl_fock_.result_noupdate().null()) {
    cl_fock_ = hcore_.clone();
    cl_fock_.result_noupdate().assign(0.0);
  }

  // set up trial vector
  initial_vector(1);

  oso_scf_vector_ = oso_eigenvectors_.result_noupdate();

  if (accumddh_.nonnull()) accumddh_->init(this);
}

void
CLSCF::done_vector()
{
  done_threads();

  if (accumddh_.nonnull()) {
      accumddh_->print_summary();
      accumddh_->done();
  }

  cl_gmat_ = 0;
  cl_dens_ = 0;
  cl_dens_diff_ = 0;

  oso_scf_vector_ = 0;
}

void
CLSCF::reset_density()
{
  cl_gmat_.assign(0.0);
  cl_dens_diff_.assign(cl_dens_);
}

RefSymmSCMatrix
CLSCF::density()
{
  if (!density_.computed()) {
    RefSymmSCMatrix dens(so_dimension(), basis_matrixkit());
    so_density(dens, 2.0);
    dens.scale(2.0);

    density_ = dens;
    // only flag the density as computed if the calc is converged
    if (!value_needed()) density_.computed() = 1;
  }

  return density_.result_noupdate();
}

double
CLSCF::new_density()
{
  // copy current density into density diff and scale by -1.  later we'll
  // add the new density to this to get the density difference.
  cl_dens_diff_.assign(cl_dens_);
  cl_dens_diff_.scale(-1.0);
  
  so_density(cl_dens_, 2.0);
  cl_dens_.scale(2.0);

  cl_dens_diff_.accumulate(cl_dens_);
  
  Ref sp(new SCElementScalarProduct);
  cl_dens_diff_.element_op(sp.pointer(), cl_dens_diff_);
  
  double delta = sp->result();
  delta = sqrt(delta/i_offset(cl_dens_diff_.n()));

  return delta;
}

double
CLSCF::scf_energy()
{
  RefSymmSCMatrix t = cl_fock_.result_noupdate().copy();
  t.accumulate(hcore_);

  SCFEnergy *eop = new SCFEnergy;
  eop->reference();
  Ref op = eop;
  t.element_op(op,cl_dens_);
  op=0;
  eop->dereference();

  double eelec = eop->result();

  delete eop;

  return eelec;
}

Ref
CLSCF::extrap_data()
{
  Ref data =
    new SymmSCMatrixSCExtrapData(cl_fock_.result_noupdate());
  return data;
}

RefSymmSCMatrix
CLSCF::effective_fock()
{
  // just return MO fock matrix.  use fock() instead of cl_fock_ just in
  // case this is called from someplace outside SCF::compute_vector()
  RefSymmSCMatrix mofock(oso_dimension(), basis_matrixkit());
  mofock.assign(0.0);

  if (debug_ > 1) {
    fock(0).print("CL Fock matrix in SO basis");
  }

  // use eigenvectors if scf_vector_ is null
  if (oso_scf_vector_.null())
    mofock.accumulate_transform(eigenvectors(), fock(0),
                                SCMatrix::TransposeTransform);
  else
    mofock.accumulate_transform(so_to_orthog_so().t() * oso_scf_vector_,
                                fock(0),
                                SCMatrix::TransposeTransform);

  return mofock;
}

//////////////////////////////////////////////////////////////////////////////

void
CLSCF::init_gradient()
{
  // presumably the eigenvectors have already been computed by the time
  // we get here
  oso_scf_vector_ = oso_eigenvectors_.result_noupdate();
}

void
CLSCF::done_gradient()
{
  cl_dens_=0;
  oso_scf_vector_ = 0;
}

/////////////////////////////////////////////////////////////////////////////

class CLLag : public BlockedSCElementOp {
  private:
    CLSCF *scf_;

  public:
    CLLag(CLSCF* s) : scf_(s) {}
    ~CLLag() {}

    int has_side_effects() { return 1; }

    void process(SCMatrixBlockIter& bi) {
      int ir=current_block();

      for (bi.reset(); bi; bi++) {
        double occi = scf_->occupation(ir,bi.i());

        if (occi==0.0)
          bi.set(0.0);
      }
    }
};

RefSymmSCMatrix
CLSCF::lagrangian()
{
  // the MO lagrangian is just the eigenvalues of the occupied MO's
  RefSymmSCMatrix mofock = effective_fock();

  Ref op = new CLLag(this);
  mofock.element_op(op);
  
  // transform MO lagrangian to SO basis
  RefSymmSCMatrix so_lag(so_dimension(), basis_matrixkit());
  so_lag.assign(0.0);
  so_lag.accumulate_transform(so_to_orthog_so().t() * oso_scf_vector_, mofock);
  
  // and then from SO to AO
  Ref pl = integral()->petite_list();
  RefSymmSCMatrix ao_lag = pl->to_AO_basis(so_lag);
  ao_lag->scale(-2.0);

  return ao_lag;
}

RefSymmSCMatrix
CLSCF::gradient_density()
{
  cl_dens_ = basis_matrixkit()->symmmatrix(so_dimension());
  cl_dens_.assign(0.0);
  
  so_density(cl_dens_, 2.0);
  cl_dens_.scale(2.0);
  
  Ref pl = integral()->petite_list(basis());
  
  cl_dens_ = pl->to_AO_basis(cl_dens_);

  return cl_dens_;
}

/////////////////////////////////////////////////////////////////////////////

void
CLSCF::init_hessian()
{
}

void
CLSCF::done_hessian()
{
}

/////////////////////////////////////////////////////////////////////////////

void
CLSCF::two_body_deriv_hf(double * tbgrad, double exchange_fraction)
{
  int i;
  int na3 = molecule()->natom()*3;
  int nthread = threadgrp_->nthread();

  tim_enter("setup");
  Ref m = new SCElementMaxAbs;
  cl_dens_.element_op(m.pointer());
  double pmax = m->result();
  m=0;

  double **grads = new double*[nthread];
  Ref *tbis = new Ref[nthread];
  for (i=0; i < nthread; i++) { 
    tbis[i] = integral()->electron_repulsion_deriv();
    grads[i] = new double[na3];
    memset(grads[i], 0, sizeof(double)*na3);
  }
  
  Ref pl = integral()->petite_list();
  
  tim_change("contribution");
  
  // now try to figure out the matrix specialization we're dealing with.
  // if we're using Local matrices, then there's just one subblock, or
  // see if we can convert P to a local matrix
  if (local_ || local_dens_) {
    double *pmat;
    RefSymmSCMatrix ptmp = get_local_data(cl_dens_, pmat, SCF::Read);

    LocalCLHFGradContribution l(pmat);
    LocalTBGrad **tblds =
      new LocalTBGrad*[nthread];

    for (i=0; i < nthread; i++) {
      tblds[i] = new LocalTBGrad(
        l, tbis[i], pl, basis(), scf_grp_, grads[i], pmax,
        desired_gradient_accuracy(), nthread, i, exchange_fraction);
      threadgrp_->add_thread(i, tblds[i]);
    }

    tim_enter("start thread");
    if (threadgrp_->start_threads() < 0) {
      ExEnv::err0() << indent
           << "CLSCF: error starting threads" << endl;
      abort();
    }
    tim_exit("start thread");

    tim_enter("stop thread");
    if (threadgrp_->wait_threads() < 0) {
      ExEnv::err0() << indent
           << "CLSCF: error waiting for threads" << endl;
      abort();
    }
    tim_exit("stop thread");

    for (i=0; i < nthread; i++) {
      if (i) {
        for (int j=0; j < na3; j++)
          grads[0][j] += grads[i][j];

        delete[] grads[i];
      }

      delete tblds[i];
    }

    if (scf_grp_->n() > 1)
      scf_grp_->sum(grads[0], na3);

    for (i=0; i < na3; i++)
      tbgrad[i] += grads[0][i];
    
    delete[] grads[0];
    delete[] tblds;
    delete[] grads;
  }

  // for now quit
  else {
    ExEnv::err0() << indent
         << "CLHF::two_body_deriv: can't do gradient yet\n";
    abort();
  }

  for (i=0; i < nthread; i++)
    tbis[i] = 0;
  delete[] tbis;
  
  tim_exit("contribution");
}

/////////////////////////////////////////////////////////////////////////////

}

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/scf/clscf.h���������������������������������������������������������0000644�0013352�0000144�00000007150�10261017022�020011� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// clscf.h --- definition of the closed shell SCF class
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_scf_clscf_h
#define _chemistry_qc_scf_clscf_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

namespace sc {

// //////////////////////////////////////////////////////////////////////////

/** The CLSCF class is a base for classes implementing a self-consistent
procedure for closed-shell molecules. */
class CLSCF: public SCF {
  protected:
    Ref most_recent_pg_;
    int user_occupations_;
    int tndocc_;
    int nirrep_;
    int *initial_ndocc_;
    int *ndocc_;

    ResultRefSymmSCMatrix cl_fock_;

  public:
    CLSCF(StateIn&);
    /** The KeyVal constructor:
        


        
total_charge
 This floating point number
        gives the total charge
        of the molecule.  The default is 0.

        
docc
 This vector of integers gives the total
        number of doubly occupied orbitals of each irreducible
        representation.  By default, this will be chosen to make the
        molecule uncharged and the electrons will be distributed among the
        irreducible representations according to the orbital energies.

        
 */
    CLSCF(const Ref&);
    ~CLSCF();

    void save_data_state(StateOut&);

    void print(std::ostream&o=ExEnv::out0()) const;

    double occupation(int irrep, int vectornum);

    int n_fock_matrices() const;
    /** Returns closed-shell Fock matrix in AO basis (excluding XC contribution in KS DFT).
	Use effective_fock() if you want the full KS Fock matrix.
	Argument i must be 0.
    */
    RefSymmSCMatrix fock(int i);
    /** Returns closed-shell Fock matrix in MO basis (including XC contribution for KS DFT). */
    RefSymmSCMatrix effective_fock();

    RefSymmSCMatrix density();

    void symmetry_changed();
    
    // returns 0
    int spin_polarized();

  protected:
    // these are temporary data, so they should not be checkpointed
    RefSymmSCMatrix cl_dens_;
    RefSymmSCMatrix cl_dens_diff_;
    RefSymmSCMatrix cl_gmat_;

    void set_occupations(const RefDiagSCMatrix& evals);

    // scf things
    void init_vector();
    void done_vector();
    void reset_density();
    double new_density();
    double scf_energy();

    Ref extrap_data();
    
    // gradient things
    void init_gradient();
    void done_gradient();

    RefSymmSCMatrix lagrangian();
    RefSymmSCMatrix gradient_density();

    // hessian things
    void init_hessian();
    void done_hessian();

    // The Hartree-Fock derivatives
    void two_body_deriv_hf(double*grad,double exchange_fraction);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/scf/effh.cc0000644001335200001440000000777507452522325020021 0ustar  cljanssusers//
// effh.cc --- implementation of effective fock matrix builders
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

using namespace sc;

///////////////////////////////////////////////////////////////////////////
// AccumEffectiveH

AccumEffectiveH::AccumEffectiveH(SCF*s) :
  scf_(s)
{
}

AccumEffectiveH::~AccumEffectiveH()
{
}

int
AccumEffectiveH::index(int hindex, int shelli, int shellj)
{
  if (shellj > shelli) {
    int tmp = shelli;
    shelli = shellj;
    shellj = tmp;
  }

  return hindex * 9 + ((shelli+1)*shelli)/2 + shellj;
}

int
AccumEffectiveH::shell(double occ)
{
  if (occ==2.0) return 0;
  if (occ < 2.0 && occ > 0.0) return 1;
  return 2;
}

void
AccumEffectiveH::process(SCMatrixBlockIter&i,SCMatrixBlockIter&j)
{
  int ir=current_block();

  for (i.reset(),j.reset(); i; ++i,++j) {
    double occi = scf_->occupation(ir, i.i());
    double occj = scf_->occupation(ir, i.j());
    
    int ri = shell(occi);
    int rj = shell(occj);

    i.set(i.get() * coef_[index(0, ri, rj)]
          + j.get() * coef_[index(1, ri, rj)]);
  }
}

///////////////////////////////////////////////////////////////////////////
// GSGeneralEffH

void
GSGeneralEffH::init()
{
  coef(0,0,0) =  1.0;
  coef(0,1,0) =  2.0; coef(0,1,1) = 1.0;
  coef(0,2,0) =  1.0; coef(0,2,1) = 0.0; coef(0,2,2) = 1.0;

  coef(1,0,0) =  0.0;
  coef(1,1,0) = -1.0; coef(1,1,1) = 0.0;
  coef(1,2,0) =  0.0; coef(1,2,1) = 1.0; coef(1,2,2) = 0.0;
}

GSGeneralEffH::GSGeneralEffH(SCF *s) :
  AccumEffectiveH(s)
{
  init();
}

GSGeneralEffH::~GSGeneralEffH()
{
}

///////////////////////////////////////////////////////////////////////////
// GSHighSpinEffH

void
GSHighSpinEffH::init()
{
  coef(0,0,0) =  2.0;
  coef(0,1,0) =  2.0; coef(0,1,1) = 2.0;
  coef(0,2,0) =  1.0; coef(0,2,1) = 0.0; coef(0,2,2) = 2.0;

  coef(1,0,0) = -1.0;
  coef(1,1,0) = -1.0; coef(1,1,1) = -1.0;
  coef(1,2,0) =  0.0; coef(1,2,1) =  1.0; coef(1,2,2) = -1.0;
}

GSHighSpinEffH::GSHighSpinEffH(SCF* s) :
  AccumEffectiveH(s)
{
  init();
}

GSHighSpinEffH::~GSHighSpinEffH()
{
}

///////////////////////////////////////////////////////////////////////////
// TestEffH

void
TestEffH::init()
{
  coef(0,0,0) =  0.0;
  coef(0,1,0) =  2.0; coef(0,1,1) = 0.0;
  coef(0,2,0) =  1.0; coef(0,2,1) = 0.0; coef(0,2,2) = 0.0;

  coef(1,0,0) =  1.0;
  coef(1,1,0) = -1.0; coef(1,1,1) = 1.0;
  coef(1,2,0) =  0.0; coef(1,2,1) = 1.0; coef(1,2,2) = 1.0;
}

TestEffH::TestEffH(SCF* s) :
  AccumEffectiveH(s)
{
  init();
}

TestEffH::~TestEffH()
{
}

///////////////////////////////////////////////////////////////////////////
// PsiEffH

void
PsiEffH::init()
{
  coef(0,0,0) =  1.0;
  coef(0,1,0) =  2.0; coef(0,1,1) = 0.0;
  coef(0,2,0) =  1.0; coef(0,2,1) = 0.0; coef(0,2,2) = 0.0;

  coef(1,0,0) =  0.0;
  coef(1,1,0) = -1.0; coef(1,1,1) = 1.0;
  coef(1,2,0) =  0.0; coef(1,2,1) = 1.0; coef(1,2,2) = 1.0;
}

PsiEffH::PsiEffH(SCF*s) :
  AccumEffectiveH(s)
{
  init();
}

PsiEffH::~PsiEffH()
{
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/scf/effh.h0000644001335200001440000001003507452522325017642 0ustar  cljanssusers//
// effh.h --- definition of the effective fock builder classes
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_scf_effh_h
#define _chemistry_qc_scf_effh_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 
#include 

namespace sc {

class AccumEffectiveH: public BlockedSCElementOp2 {
  protected:
    SCF *scf_;
    double coef_[18];

    virtual void init() =0;
    
    // hindex is 0 for the closed and 1 for the open shell fock matrix
    // shelli and shellj are 0 for closed, 1 for open, and 2 for virtual
    int index(int hindex, int shelli, int shellj);

    // converts an occupation number to a shell number
    int shell(double);

    double& coef(int i, int j, int k) { return coef_[index(i,j,k)]; }

  public:
    AccumEffectiveH(SCF*);
    virtual ~AccumEffectiveH();

    virtual void process(SCMatrixBlockIter&,SCMatrixBlockIter&);
};

//  Guest & Saunders general form 
//        C        O         V
//    ----------
//    |        |
// C  |   fc   |
//    |        |
//    -------------------
//    |        |        |
// O  | 2fc-fo |   fc   |
//    |        |        |
//    ----------------------------
//    |        |        |        |
// V  |   fc   |   fo   |   fc   |
//    |        |        |        |
//    ----------------------------
class GSGeneralEffH: public AccumEffectiveH {
  protected:
    void init();
    
  public:
    GSGeneralEffH(SCF*);
    ~GSGeneralEffH();
};

//  Guest & Saunders' form for high spin
//        C        O         V
//    ----------
//    |        |
// C  | 2fc-fo |
//    |        |
//    -------------------
//    |        |        |
// O  | 2fc-fo | 2fc-fo |
//    |        |        |
//    ----------------------------
//    |        |        |        |
// V  |   fc   |   fo   | 2fc-fo |
//    |        |        |        |
//    ----------------------------
class GSHighSpinEffH: public AccumEffectiveH {
  protected:
    void init();

  public:
    GSHighSpinEffH(SCF*);
    ~GSHighSpinEffH();
};

//  test form
//        C        O         V
//    ----------
//    |        |
// C  |   fo   |
//    |        |
//    -------------------
//    |        |        |
// O  | 2fc-fo |   fo   |
//    |        |        |
//    ----------------------------
//    |        |        |        |
// V  |   fc   |   fo   |   fo   |
//    |        |        |        |
//    ----------------------------
class TestEffH: public AccumEffectiveH {
  protected:
    void init();

  public:
    TestEffH(SCF*);
    ~TestEffH();
};

//  form for converged wavefunction
//        C        O         V
//    ----------
//    |        |
// C  |   fc   |
//    |        |
//    -------------------
//    |        |        |
// O  | 2fc-fo |   fo   |
//    |        |        |
//    ----------------------------
//    |        |        |        |
// V  |   fc   |   fo   |   fo   |
//    |        |        |        |
//    ----------------------------
class PsiEffH: public AccumEffectiveH {
  protected:
    void init();

  public:
    PsiEffH(SCF*);
    ~PsiEffH();
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/scf/gbuild.h��������������������������������������������������������0000644�0013352�0000144�00000002714�07452522325�020205� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// gbuild.h --- definition of the abstract G matrix builder
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_scf_gbuild_h
#define _chemistry_qc_scf_gbuild_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 

namespace sc {

template
class GBuild : public Thread {
  protected:
    T& contribution;

    double accuracy_;
  public:
    GBuild(T&t) : contribution(t) {}
    virtual ~GBuild() {}
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
����������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/scf/hsoshf.cc�������������������������������������������������������0000644�0013352�0000144�00000021105�07461573063�020367� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// hsoshf.cc --- implementation of the high-spin open shell Hartree-Fock SCF class
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 
#include 
#include 

#include 

#include 
#include 
#include 

using namespace std;
using namespace sc;

///////////////////////////////////////////////////////////////////////////
// HSOSHF

static ClassDesc HSOSHF_cd(
  typeid(HSOSHF),"HSOSHF",1,"public HSOSSCF",
  0, create, create);

HSOSHF::HSOSHF(StateIn& s) :
  SavableState(s),
  HSOSSCF(s)
{
}

HSOSHF::HSOSHF(const Ref& keyval) :
  HSOSSCF(keyval)
{
}

HSOSHF::~HSOSHF()
{
}

void
HSOSHF::save_data_state(StateOut& s)
{
  HSOSSCF::save_data_state(s);
}

int
HSOSHF::value_implemented() const
{
  return 1;
}

int
HSOSHF::gradient_implemented() const
{
  return 1;
}

void
HSOSHF::print(ostream&o) const
{
  HSOSSCF::print(o);
}

//////////////////////////////////////////////////////////////////////////////

void
HSOSHF::two_body_energy(double &ec, double &ex)
{
  tim_enter("hsoshf e2");
  ec = 0.0;
  ex = 0.0;
  if (local_ || local_dens_) {
    // grab the data pointers from the G and P matrices
    double *dpmat;
    double *spmat;
    tim_enter("local data");
    RefSymmSCMatrix ddens = beta_ao_density();
    RefSymmSCMatrix sdens = alpha_ao_density() - ddens;
    ddens->scale(2.0);
    ddens->accumulate(sdens);
    ddens->scale(2.0);
    ddens->scale_diagonal(0.5);
    sdens->scale(2.0);
    sdens->scale_diagonal(0.5);
    RefSymmSCMatrix dptmp = get_local_data(ddens, dpmat, SCF::Read);
    RefSymmSCMatrix sptmp = get_local_data(sdens, spmat, SCF::Read);
    tim_exit("local data");

    // initialize the two electron integral classes
    Ref tbi = integral()->electron_repulsion();
    tbi->set_integral_storage(0);

    signed char * pmax = init_pmax(dpmat);
  
    LocalHSOSEnergyContribution lclc(dpmat, spmat);
    Ref pl = integral()->petite_list();
    LocalGBuild
      gb(lclc, tbi, pl, basis(), scf_grp_, pmax,
         desired_value_accuracy()/100.0);
    gb.run();

    delete[] pmax;

    ec = lclc.ec;
    ex = lclc.ex;
  }
  else {
    ExEnv::err0() << indent << "Cannot yet use anything but Local matrices\n";
    abort();
  }
  tim_exit("hsoshf e2");
}

//////////////////////////////////////////////////////////////////////////////

void
HSOSHF::ao_fock(double accuracy)
{
  Ref pl = integral()->petite_list(basis());
  
  // calculate G.  First transform cl_dens_diff_ to the AO basis, then
  // scale the off-diagonal elements by 2.0
  RefSymmSCMatrix dd = cl_dens_diff_;
  cl_dens_diff_ = pl->to_AO_basis(dd);
  cl_dens_diff_->scale(2.0);
  cl_dens_diff_->scale_diagonal(0.5);

  RefSymmSCMatrix ddo = op_dens_diff_;
  op_dens_diff_ = pl->to_AO_basis(ddo);
  op_dens_diff_->scale(2.0);
  op_dens_diff_->scale_diagonal(0.5);
  
  // now try to figure out the matrix specialization we're dealing with
  // if we're using Local matrices, then there's just one subblock, or
  // see if we can convert G and P to local matrices
  if (local_ || local_dens_) {
    double *gmat, *gmato, *pmat, *pmato;
    
    // grab the data pointers from the G and P matrices
    RefSymmSCMatrix gtmp = get_local_data(cl_gmat_, gmat, SCF::Accum);
    RefSymmSCMatrix ptmp = get_local_data(cl_dens_diff_, pmat, SCF::Read);
    RefSymmSCMatrix gotmp = get_local_data(op_gmat_, gmato, SCF::Accum);
    RefSymmSCMatrix potmp = get_local_data(op_dens_diff_, pmato, SCF::Read);

    signed char * pmax = init_pmax(pmat);
  
//      LocalHSOSContribution lclc(gmat, pmat, gmato, pmato);
//      LocalGBuild
//        gb(lclc, tbi_, pl, basis(), scf_grp_, pmax,
//           desired_value_accuracy()/100.0);
//      gb.run();
    int i;
    int nthread = threadgrp_->nthread();
    LocalGBuild **gblds =
      new LocalGBuild*[nthread];
    LocalHSOSContribution **conts = new LocalHSOSContribution*[nthread];
    
    double **gmats = new double*[nthread];
    gmats[0] = gmat;
    double **gmatos = new double*[nthread];
    gmatos[0] = gmato;
    
    Ref bs = basis();
    int ntri = i_offset(bs->nbasis());

    double gmat_accuracy = accuracy;
    if (min_orthog_res() < 1.0) { gmat_accuracy *= min_orthog_res(); }

    for (i=0; i < nthread; i++) {
      if (i) {
        gmats[i] = new double[ntri];
        memset(gmats[i], 0, sizeof(double)*ntri);
        gmatos[i] = new double[ntri];
        memset(gmatos[i], 0, sizeof(double)*ntri);
      }
      conts[i] = new LocalHSOSContribution(gmats[i], pmat, gmatos[i], pmato);
      gblds[i] = new LocalGBuild(*conts[i], tbis_[i],
        pl, bs, scf_grp_, pmax, gmat_accuracy, nthread, i
        );

      threadgrp_->add_thread(i, gblds[i]);
    }

    tim_enter("start thread");
    if (threadgrp_->start_threads() < 0) {
      ExEnv::err0() << indent
           << "HSOSHF: error starting threads" << endl;
      abort();
    }
    tim_exit("start thread");

    tim_enter("stop thread");
    if (threadgrp_->wait_threads() < 0) {
      ExEnv::err0() << indent
           << "HSOSHF: error waiting for threads" << endl;
      abort();
    }
    tim_exit("stop thread");
      
    double tnint=0;
    for (i=0; i < nthread; i++) {
      tnint += gblds[i]->tnint;

      if (i) {
        for (int j=0; j < ntri; j++) {
          gmat[j] += gmats[i][j];
          gmato[j] += gmatos[i][j];
        }
        delete[] gmats[i];
        delete[] gmatos[i];
      }

      delete gblds[i];
      delete conts[i];
    }

    delete[] gmats;
    delete[] gmatos;
    delete[] gblds;
    delete[] conts;

    delete[] pmax;

    scf_grp_->sum(&tnint, 1, 0, 0);
    ExEnv::out0() << indent << scprintf("%20.0f integrals\n", tnint);
    
    // if we're running on multiple processors, then sum the G matrices
    if (scf_grp_->n() > 1) {
      scf_grp_->sum(gmat, i_offset(basis()->nbasis()));
      scf_grp_->sum(gmato, i_offset(basis()->nbasis()));
    }
    
    // if we're running on multiple processors, or we don't have local
    // matrices, then accumulate gtmp back into G
    if (!local_ || scf_grp_->n() > 1) {
      cl_gmat_->convert_accumulate(gtmp);
      op_gmat_->convert_accumulate(gotmp);
    }
  }

  // for now quit
  else {
    ExEnv::err0() << indent << "Cannot yet use anything but Local matrices\n";
    abort();
  }
  
  // get rid of AO delta P
  cl_dens_diff_ = dd;
  dd = cl_dens_diff_.clone();

  op_dens_diff_ = ddo;
  ddo = op_dens_diff_.clone();

  // now symmetrize the skeleton G matrix, placing the result in dd
  RefSymmSCMatrix skel_gmat = cl_gmat_.copy();
  skel_gmat.scale(1.0/(double)pl->order());
  pl->symmetrize(skel_gmat,dd);

  skel_gmat = op_gmat_.copy();
  skel_gmat.scale(1.0/(double)pl->order());
  pl->symmetrize(skel_gmat,ddo);
  
  // F = H+G
  cl_fock_.result_noupdate().assign(hcore_);
  cl_fock_.result_noupdate().accumulate(dd);

  // Fo = H+G-Go
  op_fock_.result_noupdate().assign(cl_fock_.result_noupdate());
  ddo.scale(-1.0);
  op_fock_.result_noupdate().accumulate(ddo);
  ddo=0;

  dd.assign(0.0);
  accumddh_->accum(dd);
  cl_fock_.result_noupdate().accumulate(dd);
  op_fock_.result_noupdate().accumulate(dd);
  dd=0;

  cl_fock_.computed()=1;
  op_fock_.computed()=1;
}

/////////////////////////////////////////////////////////////////////////////

void
HSOSHF::two_body_deriv(double * tbgrad)
{
  two_body_deriv_hf(tbgrad, 1.0);
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/scf/hsoshf.h��������������������������������������������������������0000644�0013352�0000144�00000003461�07452522325�020231� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// hsoshf.h --- definition of the high-spin open shell Hartree-Fock SCF class
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_scf_hsoshf_h
#define _chemistry_qc_scf_hsoshf_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

namespace sc {

// //////////////////////////////////////////////////////////////////////////

/// HSOSHF is a Hartree-Fock specialization of HSOSSCF.
class HSOSHF: public HSOSSCF {
  public:
    HSOSHF(StateIn&);
    HSOSHF(const Ref&);
    ~HSOSHF();

    void save_data_state(StateOut&);

    void print(std::ostream&o=ExEnv::out0()) const;

    void two_body_energy(double &ec, double &ex);

    int value_implemented() const;
    int gradient_implemented() const;

  protected:
    void ao_fock(double accuracy);
    void two_body_deriv(double*);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/scf/hsoshftmpl.h����������������������������������������������������0000644�0013352�0000144�00000005502�07333615141�021121� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������
class LocalHSOSContribution {
  private:
    double * const gmat;
    double * const gmato;
    double * const pmat;
    double * const pmato;

  public:
    LocalHSOSContribution(double *g, double *p, double *go, double *po) :
      gmat(g), gmato(go), pmat(p), pmato(po) {}
    ~LocalHSOSContribution() {}

    void set_bound(double,double) {};

    inline void cont1(int ij, int kl, double val) {
      gmat[ij] += val*pmat[kl];
      gmat[kl] += val*pmat[ij];
    }
    
    inline void cont2(int ij, int kl, double val) {
      val *= 0.25;
      gmat[ij] -= val*pmat[kl];
      gmat[kl] -= val*pmat[ij];

      gmato[ij] += val*pmato[kl];
      gmato[kl] += val*pmato[ij];
    }
    
    inline void cont3(int ij, int kl, double val) {
      val *= 0.5;
      gmat[ij] -= val*pmat[kl];
      gmat[kl] -= val*pmat[ij];

      gmato[ij] += val*pmato[kl];
      gmato[kl] += val*pmato[ij];
    }
    
    inline void cont4(int ij, int kl, double val) {
      gmat[ij] += 0.75*val*pmat[kl];
      gmat[kl] += 0.75*val*pmat[ij];

      gmato[ij] += 0.25*val*pmato[kl];
      gmato[kl] += 0.25*val*pmato[ij];
    }
    
    inline void cont5(int ij, int kl, double val) {
      val *= 0.5;
      gmat[ij] += val*pmat[kl];
      gmat[kl] += val*pmat[ij];

      gmato[ij] += val*pmato[kl];
      gmato[kl] += val*pmato[ij];
    }
};

class LocalHSOSEnergyContribution {
  private:
    double * const pmat;
    double * const pmato;

  public:
    double ec;
    double ex;

    void set_bound(double,double) {};
    
    LocalHSOSEnergyContribution(double *p, double *po) : pmat(p), pmato(po) {
      ec=ex=0;
    }

    ~LocalHSOSEnergyContribution() {}

    inline void cont1(int ij, int kl, double val) {
      ec += val*pmat[ij]*pmat[kl];
    }
    
    inline void cont2(int ij, int kl, double val) {
      ex -= 0.25*val*(pmat[ij]*pmat[kl] + pmato[ij]*pmato[kl]);
    }
    
    inline void cont3(int ij, int kl, double val) {
      ex -= 0.5*val*(pmat[ij]*pmat[kl] + pmato[ij]*pmato[kl]);
    }
    
    inline void cont4(int ij, int kl, double val) {
      ec += val*pmat[ij]*pmat[kl];
      ex -= 0.25*val*(pmat[ij]*pmat[kl] + pmato[ij]*pmato[kl]);
    }
    
    inline void cont5(int ij, int kl, double val) {
      ec += val*pmat[ij]*pmat[kl];
      ex -= 0.5*val*(pmat[ij]*pmat[kl] + pmato[ij]*pmato[kl]);
    }
};
class LocalHSOSGradContribution {
  private:
    double * const pmat;
    double * const pmato;

  public:
    LocalHSOSGradContribution(double *p, double *po) : pmat(p), pmato(po) {}
    ~LocalHSOSGradContribution() {}

    inline double cont1(int ij, int kl) {
      return pmat[ij]*pmat[kl] +
        0.5*(pmato[ij]*pmat[kl] + pmat[ij]*pmato[kl]) +
        0.25*pmato[ij]*pmato[kl];
    }

    inline double cont2(int ij, int kl) {
      return pmat[ij]*pmat[kl] +
        0.5*(pmato[ij]*pmat[kl] + pmat[ij]*pmato[kl] + pmato[ij]*pmato[kl]);
    }
};
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// hsosscf.cc --- implementation of the high-spin open shell SCF class
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 
#include 
#include 

#include 
#include 
#include 
#include 

#include 

#include 

#include 
#include 
#include 
#include 

#include 
#include 

using namespace std;
using namespace sc;

///////////////////////////////////////////////////////////////////////////
// HSOSSCF

static ClassDesc HSOSSCF_cd(
  typeid(HSOSSCF),"HSOSSCF",2,"public SCF",
  0, 0, 0);

HSOSSCF::HSOSSCF(StateIn& s) :
  SavableState(s),
  SCF(s),
  cl_fock_(this),
  op_fock_(this)
{
  cl_fock_.result_noupdate() =
    basis_matrixkit()->symmmatrix(so_dimension());
  cl_fock_.restore_state(s);
  cl_fock_.result_noupdate().restore(s);
  
  op_fock_.result_noupdate() =
    basis_matrixkit()->symmmatrix(so_dimension());
  op_fock_.restore_state(s);
  op_fock_.result_noupdate().restore(s);
  
  s.get(user_occupations_);
  s.get(tndocc_);
  s.get(tnsocc_);
  s.get(nirrep_);
  s.get(ndocc_);
  s.get(nsocc_);
  if (s.version(::class_desc()) >= 2) {
    s.get(initial_ndocc_);
    s.get(initial_nsocc_);
    most_recent_pg_ << SavableState::restore_state(s);
  } else {
    initial_ndocc_ = new int[nirrep_];
    memcpy(initial_ndocc_, ndocc_, sizeof(int)*nirrep_);
    initial_nsocc_ = new int[nirrep_];
    memcpy(initial_nsocc_, nsocc_, sizeof(int)*nirrep_);
  }

  // now take care of memory stuff
  init_mem(4);
}

HSOSSCF::HSOSSCF(const Ref& keyval) :
  SCF(keyval),
  cl_fock_(this),
  op_fock_(this)
{
  int i;
  
  cl_fock_.compute()=0;
  cl_fock_.computed()=0;
  
  op_fock_.compute()=0;
  op_fock_.computed()=0;
  
  // calculate the total nuclear charge
  double Znuc=molecule()->nuclear_charge();

  // check to see if this is to be a charged molecule
  double charge = keyval->doublevalue("total_charge");
  int nelectrons = (int)(Znuc-charge+1.0e-4);

  // first let's try to figure out how many open shells there are
  if (keyval->exists("nsocc")) {
    tnsocc_ = keyval->intvalue("nsocc");
  } else if (keyval->exists("multiplicity")) {
    tnsocc_ = keyval->intvalue("multiplicity")-1;
  } else {
    // if there's an odd number of electrons, then do a doublet, otherwise
    // do a triplet
    if (nelectrons%2)
      tnsocc_=1;
    else
      tnsocc_=2;
  }
  
  // now do the same for the number of doubly occupied shells
  if (keyval->exists("ndocc")) {
    tndocc_ = keyval->intvalue("ndocc");
  } else {
    tndocc_ = (nelectrons-tnsocc_)/2;
    if ((nelectrons-tnsocc_)%2) {
      ExEnv::err0() << endl << indent
           << "HSOSSCF::init: Warning, there's a leftover electron.\n"
           << incindent << indent << "total_charge = " << charge << endl
           << indent << "total nuclear charge = " << Znuc << endl
           << indent << "ndocc_ = " << tndocc_ << endl
           << indent << "nsocc_ = " << tnsocc_ << endl << decindent;
    }
  }

  ExEnv::out0() << endl << indent
       << "HSOSSCF::init: total charge = " << Znuc-2*tndocc_-tnsocc_
       << endl << endl;

  nirrep_ = molecule()->point_group()->char_table().ncomp();

  ndocc_ = read_occ(keyval, "docc", nirrep_);
  nsocc_ = read_occ(keyval, "socc", nirrep_);
  if (ndocc_ && nsocc_) {
    user_occupations_=1;
    initial_ndocc_ = new int[nirrep_];
    memcpy(initial_ndocc_, ndocc_, sizeof(int)*nirrep_);
    initial_nsocc_ = new int[nirrep_];
    memcpy(initial_nsocc_, nsocc_, sizeof(int)*nirrep_);
  }
  else if (ndocc_ && !nsocc_ || !ndocc_ && nsocc_) {
    ExEnv::outn() << "ERROR: HSOSSCF: only one of docc and socc specified: "
                 << "give both or none" << endl;
    abort();
  }
  else {
    ndocc_=0;
    nsocc_=0;
    initial_ndocc_=0;
    initial_nsocc_=0;
    user_occupations_=0;
    set_occupations(0);
  }

  ExEnv::out0() << indent << "docc = [";
  for (i=0; i < nirrep_; i++)
    ExEnv::out0() << " " << ndocc_[i];
  ExEnv::out0() << " ]\n";

  ExEnv::out0() << indent << "socc = [";
  for (i=0; i < nirrep_; i++)
    ExEnv::out0() << " " << nsocc_[i];
  ExEnv::out0() << " ]\n";

  // check to see if this was done in SCF(keyval)
  if (!keyval->exists("maxiter"))
    maxiter_ = 100;

  if (!keyval->exists("level_shift"))
    level_shift_ = 0.25;

  // now take care of memory stuff
  init_mem(4);
}

HSOSSCF::~HSOSSCF()
{
  if (ndocc_) {
    delete[] ndocc_;
    ndocc_=0;
  }
  if (nsocc_) {
    delete[] nsocc_;
    nsocc_=0;
  }
  delete[] initial_ndocc_;
  delete[] initial_nsocc_;
}

void
HSOSSCF::save_data_state(StateOut& s)
{
  SCF::save_data_state(s);

  cl_fock_.save_data_state(s);
  cl_fock_.result_noupdate().save(s);
  
  op_fock_.save_data_state(s);
  op_fock_.result_noupdate().save(s);
  
  s.put(user_occupations_);
  s.put(tndocc_);
  s.put(tnsocc_);
  s.put(nirrep_);
  s.put(ndocc_,nirrep_);
  s.put(nsocc_,nirrep_);
  s.put(initial_ndocc_,nirrep_);
  s.put(initial_nsocc_,nirrep_);
  SavableState::save_state(most_recent_pg_.pointer(),s);
}

double
HSOSSCF::occupation(int ir, int i)
{
  if (i < ndocc_[ir]) return 2.0;
  else if (i < ndocc_[ir] + nsocc_[ir]) return 1.0;
  return 0.0;
}

double
HSOSSCF::alpha_occupation(int ir, int i)
{
  if (i < ndocc_[ir] + nsocc_[ir]) return 1.0;
  return 0.0;
}

double
HSOSSCF::beta_occupation(int ir, int i)
{
  if (i < ndocc_[ir]) return 1.0;
  return 0.0;
}

int
HSOSSCF::n_fock_matrices() const
{
  return 2;
}

RefSymmSCMatrix
HSOSSCF::fock(int n)
{
  if (n > 1) {
    ExEnv::err0() << indent
         << "HSOSSCF::fock: there are only two fock matrices, "
         << scprintf("but fock(%d) was requested\n",n);
    abort();
  }

  if (n==0)
    return cl_fock_.result();
  else
    return op_fock_.result();
}

int
HSOSSCF::spin_polarized()
{
  return 1;
}

void
HSOSSCF::print(ostream&o) const
{
  int i;
  
  SCF::print(o);
  o << indent << "HSOSSCF Parameters:\n" << incindent
    << indent << "charge = " << molecule()->nuclear_charge()
                                - 2*tndocc_ - tnsocc_ << endl
    << indent << "ndocc = " << tndocc_ << endl
    << indent << "nsocc = " << tnsocc_ << endl
    << indent << "docc = [";
  for (i=0; i < nirrep_; i++)
    o << " " << ndocc_[i];
  o << " ]" << endl;

  o << indent << "socc = [";
  for (i=0; i < nirrep_; i++)
    o << " " << nsocc_[i];
  o << " ]" << endl << decindent << endl;
}

//////////////////////////////////////////////////////////////////////////////

void
HSOSSCF::set_occupations(const RefDiagSCMatrix& ev)
{
  if (user_occupations_ || (initial_ndocc_ && initial_nsocc_ && ev.null())) {
    if (form_occupations(ndocc_, initial_ndocc_)
        &&form_occupations(nsocc_, initial_nsocc_)) {
      most_recent_pg_ = new PointGroup(molecule()->point_group());
      return;
    }
    delete[] ndocc_; ndocc_ = 0;
    delete[] nsocc_; nsocc_ = 0;
    ExEnv::out0() << indent
         << "HSOSSCF: WARNING: reforming occupation vectors from scratch"
         << endl;
  }
  
  if (nirrep_==1) {
    delete[] ndocc_;
    ndocc_=new int[1];
    ndocc_[0]=tndocc_;
    if (!initial_ndocc_) {
      initial_ndocc_=new int[1];
      initial_ndocc_[0]=tndocc_;
    }

    delete[] nsocc_;
    nsocc_=new int[1];
    nsocc_[0]=tnsocc_;
    if (!initial_nsocc_) {
      initial_nsocc_=new int[1];
      initial_nsocc_[0]=tnsocc_;
    }

    return;
  }
  
  int i,j;
  
  RefDiagSCMatrix evals;
  
  if (ev.null()) {
    initial_vector(0);
    evals = eigenvalues_.result_noupdate();
  }
  else
    evals = ev;

  // first convert evals to something we can deal with easily
  BlockedDiagSCMatrix *evalsb = require_dynamic_cast(evals,
                                                 "HSOSSCF::set_occupations");
  
  double **vals = new double*[nirrep_];
  for (i=0; i < nirrep_; i++) {
    int nf=oso_dimension()->blocks()->size(i);
    if (nf) {
      vals[i] = new double[nf];
      evalsb->block(i)->convert(vals[i]);
    } else {
      vals[i] = 0;
    }
  }

  // now loop to find the tndocc_ lowest eigenvalues and populate those
  // MO's
  int *newdocc = new int[nirrep_];
  memset(newdocc,0,sizeof(int)*nirrep_);

  for (i=0; i < tndocc_; i++) {
    // find lowest eigenvalue
    int lir=0,ln=0;
    double lowest=999999999;

    for (int ir=0; ir < nirrep_; ir++) {
      int nf=oso_dimension()->blocks()->size(ir);
      if (!nf)
        continue;
      for (j=0; j < nf; j++) {
        if (vals[ir][j] < lowest) {
          lowest=vals[ir][j];
          lir=ir;
          ln=j;
        }
      }
    }
    vals[lir][ln]=999999999;
    newdocc[lir]++;
  }

  int *newsocc = new int[nirrep_];
  memset(newsocc,0,sizeof(int)*nirrep_);

  for (i=0; i < tnsocc_; i++) {
    // find lowest eigenvalue
    int lir=0,ln=0;
    double lowest=999999999;

    for (int ir=0; ir < nirrep_; ir++) {
      int nf=oso_dimension()->blocks()->size(ir);
      if (!nf)
        continue;
      for (j=0; j < nf; j++) {
        if (vals[ir][j] < lowest) {
          lowest=vals[ir][j];
          lir=ir;
          ln=j;
        }
      }
    }
    vals[lir][ln]=999999999;
    newsocc[lir]++;
  }

  // get rid of vals
  for (i=0; i < nirrep_; i++)
    if (vals[i])
      delete[] vals[i];
  delete[] vals;

  if (!ndocc_) {
    ndocc_=newdocc;
    nsocc_=newsocc;
  } else if (most_recent_pg_.nonnull()
             && most_recent_pg_->equiv(molecule()->point_group())) {
    // test to see if newocc is different from ndocc_
    for (i=0; i < nirrep_; i++) {
      if (ndocc_[i] != newdocc[i]) {
        ExEnv::err0() << indent << "HSOSSCF::set_occupations:  WARNING!!!!\n"
             << incindent << indent
             << scprintf("occupations for irrep %d have changed\n",i+1)
             << indent
             << scprintf("ndocc was %d, changed to %d", ndocc_[i], newdocc[i])
             << endl << decindent;
      }
      if (nsocc_[i] != newsocc[i]) {
        ExEnv::err0() << indent << "HSOSSCF::set_occupations:  WARNING!!!!\n"
             << incindent << indent
             << scprintf("occupations for irrep %d have changed\n",i+1)
             << indent
             << scprintf("nsocc was %d, changed to %d", nsocc_[i], newsocc[i])
             << endl << decindent;
      }
    }

    memcpy(ndocc_,newdocc,sizeof(int)*nirrep_);
    memcpy(nsocc_,newsocc,sizeof(int)*nirrep_);
    delete[] newdocc;
    delete[] newsocc;
  }

  if (!initial_ndocc_
      || initial_pg_->equiv(molecule()->point_group())) {
    delete[] initial_ndocc_;
    initial_ndocc_ = new int[nirrep_];
    memcpy(initial_ndocc_,ndocc_,sizeof(int)*nirrep_);
  }

  if (!initial_nsocc_
      || initial_pg_->equiv(molecule()->point_group())) {
    delete[] initial_nsocc_;
    initial_nsocc_ = new int[nirrep_];
    memcpy(initial_nsocc_,nsocc_,sizeof(int)*nirrep_);
  }

  most_recent_pg_ = new PointGroup(molecule()->point_group());
}

void
HSOSSCF::symmetry_changed()
{
  SCF::symmetry_changed();
  cl_fock_.result_noupdate()=0;
  op_fock_.result_noupdate()=0;
  nirrep_ = molecule()->point_group()->char_table().ncomp();
  set_occupations(0);
}

//////////////////////////////////////////////////////////////////////////////
//
// scf things
//

void
HSOSSCF::init_vector()
{
  init_threads();

  // allocate storage for other temp matrices
  cl_dens_ = hcore_.clone();
  cl_dens_.assign(0.0);
  
  cl_dens_diff_ = hcore_.clone();
  cl_dens_diff_.assign(0.0);

  op_dens_ = hcore_.clone();
  op_dens_.assign(0.0);
  
  op_dens_diff_ = hcore_.clone();
  op_dens_diff_.assign(0.0);

  // gmat is in AO basis
  cl_gmat_ = basis()->matrixkit()->symmmatrix(basis()->basisdim());
  cl_gmat_.assign(0.0);

  op_gmat_ = cl_gmat_.clone();
  op_gmat_.assign(0.0);

  if (cl_fock_.result_noupdate().null()) {
    cl_fock_ = hcore_.clone();
    cl_fock_.result_noupdate().assign(0.0);
    op_fock_ = hcore_.clone();
    op_fock_.result_noupdate().assign(0.0);
  }

  // set up trial vector
  initial_vector(1);
    
  oso_scf_vector_ = oso_eigenvectors_.result_noupdate();
}

void
HSOSSCF::done_vector()
{
  done_threads();

  cl_gmat_ = 0;
  cl_dens_ = 0;
  cl_dens_diff_ = 0;
  op_gmat_ = 0;
  op_dens_ = 0;
  op_dens_diff_ = 0;

  oso_scf_vector_ = 0;
}

RefSymmSCMatrix
HSOSSCF::alpha_density()
{
  RefSymmSCMatrix dens1(so_dimension(), basis_matrixkit());
  RefSymmSCMatrix dens2(so_dimension(), basis_matrixkit());

  so_density(dens1, 2.0);
  so_density(dens2, 1.0);
  dens1.accumulate(dens2);
  dens2=0;

  return dens1;
}

RefSymmSCMatrix
HSOSSCF::beta_density()
{
  RefSymmSCMatrix dens(so_dimension(), basis_matrixkit());
  so_density(dens, 2.0);
  return dens;
}

void
HSOSSCF::reset_density()
{
  cl_gmat_.assign(0.0);
  cl_dens_diff_.assign(cl_dens_);

  op_gmat_.assign(0.0);
  op_dens_diff_.assign(op_dens_);
}

double
HSOSSCF::new_density()
{
  // copy current density into density diff and scale by -1.  later we'll
  // add the new density to this to get the density difference.
  cl_dens_diff_.assign(cl_dens_);
  cl_dens_diff_.scale(-1.0);

  op_dens_diff_.assign(op_dens_);
  op_dens_diff_.scale(-1.0);

  so_density(cl_dens_, 2.0);
  cl_dens_.scale(2.0);

  so_density(op_dens_, 1.0);

  cl_dens_.accumulate(op_dens_);
  
  cl_dens_diff_.accumulate(cl_dens_);
  op_dens_diff_.accumulate(op_dens_);

  Ref sp(new SCElementScalarProduct);
  cl_dens_diff_.element_op(sp.pointer(), cl_dens_diff_);
  
  double delta = sp->result();
  delta = sqrt(delta/i_offset(cl_dens_diff_.n()));

  return delta;
}

RefSymmSCMatrix
HSOSSCF::density()
{
  if (!density_.computed()) {
    RefSymmSCMatrix dens(so_dimension(), basis_matrixkit());
    RefSymmSCMatrix dens1(so_dimension(), basis_matrixkit());
    so_density(dens, 2.0);
    dens.scale(2.0);

    so_density(dens1, 1.0);
    dens.accumulate(dens1);
    dens1=0;
    
    density_ = dens;
    // only flag the density as computed if the calc is converged
    if (!value_needed()) density_.computed() = 1;
  }

  return density_.result_noupdate();
}

double
HSOSSCF::scf_energy()
{
  RefSymmSCMatrix t = cl_fock_.result_noupdate().copy();
  t.accumulate(hcore_);

  RefSymmSCMatrix go = op_fock_.result_noupdate().copy();
  go.scale(-1.0);
  go.accumulate(cl_fock_.result_noupdate());
  
  SCFEnergy *eop = new SCFEnergy;
  eop->reference();
  Ref op = eop;
  t.element_op(op, cl_dens_);

  double cl_e = eop->result();
  
  eop->reset();
  go.element_op(op, op_dens_);
  double op_e = eop->result();

  op=0;
  eop->dereference();
  delete eop;

  return cl_e-op_e;
}

Ref
HSOSSCF::extrap_data()
{
  Ref data =
    new SymmSCMatrix2SCExtrapData(cl_fock_.result_noupdate(),
                                  op_fock_.result_noupdate());
  return data;
}

RefSymmSCMatrix
HSOSSCF::effective_fock()
{
  // use fock() instead of cl_fock_ just in case this is called from
  // someplace outside SCF::compute_vector()
  RefSymmSCMatrix mofock(oso_dimension(), basis_matrixkit());
  mofock.assign(0.0);

  RefSymmSCMatrix mofocko(oso_dimension(), basis_matrixkit());
  mofocko.assign(0.0);

  // use eigenvectors if oso_scf_vector_ is null
  if (oso_scf_vector_.null()) {
    mofock.accumulate_transform(eigenvectors(), fock(0),
                                SCMatrix::TransposeTransform);
    mofocko.accumulate_transform(eigenvectors(), fock(1),
                                 SCMatrix::TransposeTransform);
  } else {
    RefSCMatrix so_to_oso_tr = so_to_orthog_so().t();
    mofock.accumulate_transform(so_to_oso_tr * oso_scf_vector_, fock(0),
                                SCMatrix::TransposeTransform);
    mofocko.accumulate_transform(so_to_oso_tr * oso_scf_vector_, fock(1),
                                 SCMatrix::TransposeTransform);
  }

  Ref op = new GSGeneralEffH(this);
  mofock.element_op(op, mofocko);

  return mofock;
}

/////////////////////////////////////////////////////////////////////////////

void
HSOSSCF::init_gradient()
{
  // presumably the eigenvectors have already been computed by the time
  // we get here
  oso_scf_vector_ = oso_eigenvectors_.result_noupdate();
}

void
HSOSSCF::done_gradient()
{
  cl_dens_=0;
  op_dens_=0;
  oso_scf_vector_ = 0;
}

/////////////////////////////////////////////////////////////////////////////

// MO lagrangian
//       c    o   v
//  c  |2*FC|2*FC|0|
//     -------------
//  o  |2*FC| FO |0|
//     -------------
//  v  | 0  |  0 |0|
//
RefSymmSCMatrix
HSOSSCF::lagrangian()
{
  RefSCMatrix so_to_oso_tr = so_to_orthog_so().t();

  RefSymmSCMatrix mofock(oso_dimension(), basis_matrixkit());
  mofock.assign(0.0);
  mofock.accumulate_transform(so_to_oso_tr * oso_scf_vector_,
                              cl_fock_.result_noupdate(),
                              SCMatrix::TransposeTransform);

  RefSymmSCMatrix mofocko(oso_dimension(), basis_matrixkit());
  mofocko.assign(0.0);
  mofocko.accumulate_transform(so_to_oso_tr * oso_scf_vector_,
                               op_fock_.result_noupdate(),
                               SCMatrix::TransposeTransform);

  mofock.scale(2.0);
  
  Ref op = new MOLagrangian(this);
  mofock.element_op(op, mofocko);
  mofocko=0;

  // transform MO lagrangian to SO basis
  RefSymmSCMatrix so_lag(so_dimension(), basis_matrixkit());
  so_lag.assign(0.0);
  so_lag.accumulate_transform(so_to_oso_tr * oso_scf_vector_, mofock);
  
  // and then from SO to AO
  Ref pl = integral()->petite_list();
  RefSymmSCMatrix ao_lag = pl->to_AO_basis(so_lag);

  ao_lag.scale(-1.0);

  return ao_lag;
}

RefSymmSCMatrix
HSOSSCF::gradient_density()
{
  cl_dens_ = basis_matrixkit()->symmmatrix(so_dimension());
  op_dens_ = cl_dens_.clone();
  
  so_density(cl_dens_, 2.0);
  cl_dens_.scale(2.0);
  
  so_density(op_dens_, 1.0);
  
  Ref pl = integral()->petite_list(basis());
  
  cl_dens_ = pl->to_AO_basis(cl_dens_);
  op_dens_ = pl->to_AO_basis(op_dens_);

  RefSymmSCMatrix tdens = cl_dens_.copy();
  tdens.accumulate(op_dens_);

  op_dens_.scale(2.0);
  
  return tdens;
}

/////////////////////////////////////////////////////////////////////////////

void
HSOSSCF::init_hessian()
{
}

void
HSOSSCF::done_hessian()
{
}

/////////////////////////////////////////////////////////////////////////////

void
HSOSSCF::two_body_deriv_hf(double * tbgrad, double exchange_fraction)
{
  Ref m = new SCElementMaxAbs;
  cl_dens_.element_op(m.pointer());
  op_dens_.element_op(m.pointer());
  double pmax = m->result();
  m=0;

  // now try to figure out the matrix specialization we're dealing with.
  // if we're using Local matrices, then there's just one subblock, or
  // see if we can convert P to local matrices

  if (local_ || local_dens_) {
    // grab the data pointers from the P matrices
    double *pmat, *pmato;
    RefSymmSCMatrix ptmp = get_local_data(cl_dens_, pmat, SCF::Read);
    RefSymmSCMatrix potmp = get_local_data(op_dens_, pmato, SCF::Read);
  
    Ref pl = integral()->petite_list();
    LocalHSOSGradContribution l(pmat,pmato);
    
    int i;
    int na3 = molecule()->natom()*3;
    int nthread = threadgrp_->nthread();
    double **grads = new double*[nthread];
    Ref *tbis = new Ref[nthread];
    for (i=0; i < nthread; i++) { 
      tbis[i] = integral()->electron_repulsion_deriv();
      grads[i] = new double[na3];
      memset(grads[i], 0, sizeof(double)*na3);
    }

    LocalTBGrad **tblds =
      new LocalTBGrad*[nthread];

    for (i=0; i < nthread; i++) {
      tblds[i] = new LocalTBGrad(
        l, tbis[i], pl, basis(), scf_grp_, grads[i], pmax,
        desired_gradient_accuracy(), nthread, i, exchange_fraction);
      threadgrp_->add_thread(i, tblds[i]);
    }

    if (threadgrp_->start_threads() < 0
        ||threadgrp_->wait_threads() < 0) {
      ExEnv::err0() << indent
           << "HSOSSCF: error running threads" << endl;
      abort();
    }

    for (i=0; i < nthread; i++) {
      for (int j=0; j < na3; j++)
        tbgrad[j] += grads[i][j];

      delete[] grads[i];
      delete tblds[i];
    }

    scf_grp_->sum(tbgrad, na3);
  }

  // for now quit
  else {
    ExEnv::err0() << indent
         << "HSOSSCF::two_body_deriv: can't do gradient yet\n";
    abort();
  }
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/scf/hsosscf.h�������������������������������������������������������0000644�0013352�0000144�00000013043�10261017022�020365� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// hsosscf.h --- definition of the high-spin open shell SCF class
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_scf_hsosscf_h
#define _chemistry_qc_scf_hsosscf_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

namespace sc {

// //////////////////////////////////////////////////////////////////////////

/** The HSOSSCF class is a base for classes implementing a self-consistent
procedure for high-spin open-shell molecules. */
class HSOSSCF: public SCF {
  protected:
    Ref most_recent_pg_;
    int user_occupations_;
    int tndocc_;
    int tnsocc_;
    int nirrep_;
    int *initial_ndocc_;
    int *initial_nsocc_;
    int *ndocc_;
    int *nsocc_;

    ResultRefSymmSCMatrix cl_fock_;
    ResultRefSymmSCMatrix op_fock_;

  public:
    HSOSSCF(StateIn&);
    /** The KeyVal constructor.
        


        
total_charge
 This floating point number
        gives the total charge,
        \f$c\f$, of the molecule.  The default is 0.

        
nsocc
 This integer gives the total number of
        singly occupied orbitals, \f$n_\mathrm{socc}\f$.  If this is not
        given, then multiplicity will be read.

        
multiplicity
 This integer gives the multiplicity,
        \f$m\f$, of the molecule.  The number of singly occupied orbitals
        is then \f$n_\mathrm{socc} = m - 1\f$.  If neither nsocc nor
        multiplicity is given, then if, in consideration of total_charge,
        the number of electrons is even, the default \f$n_\mathrm{socc}\f$
        is 2.  Otherwise, it is 1.

        
ndocc
 This integer gives the total number of
        doubly occupied orbitals \f$n_\mathrm{docc}\f$.  The default
        \f$n_\mathrm{docc} = (c - n_\mathrm{socc})/2\f$.

        
socc
 This vector of integers gives the total
        number of singly occupied orbitals of each irreducible
        representation.  By default, the \f$n_\mathrm{socc}\f$ singly
        occupied orbitals will be distributed according to orbital
        eigenvalues.  If socc is given, then docc must be given and they
        override nsocc, multiplicity, ndocc, and total_charge.

        
docc
 This vector of integers gives the total
        number of doubly occupied orbitals of each irreducible
        representation.  By default, the \f$n_\mathrm{docc}\f$ singly
        occupied orbitals will be distributed according to orbital
        eigenvalues.  If docc is given, then socc must be given and they
        override nsocc, multiplicity, ndocc, and total_charge.

        
maxiter
 This has the same meaning as in the parent
        class, SCF; however, the default value is 100.

        
level_shift
 This has the same meaning as in the
        parent class, SCF; however, the default value is 1.0.

        
 */
    HSOSSCF(const Ref&);
    ~HSOSSCF();

    void save_data_state(StateOut&);

    void print(std::ostream&o=ExEnv::out0()) const;

    double occupation(int irrep, int vectornum);
    double alpha_occupation(int irrep, int vectornum);
    double beta_occupation(int irrep, int vectornum);

    int n_fock_matrices() const;
    /** Returns closed-shell (i==0) or open-shell (i==1) Fock matrix in AO basis
        (excluding XC contribution in KS DFT).
	Use effective_fock() if you want the full KS Fock matrix.
    */
    RefSymmSCMatrix fock(int i);
    /** Returns effective Fock matrix in MO basis (including XC contribution for KS DFT). */
    RefSymmSCMatrix effective_fock();

    void symmetry_changed();
    
    // returns 1
    int spin_polarized();
    RefSymmSCMatrix density();
    RefSymmSCMatrix alpha_density();
    RefSymmSCMatrix beta_density();

  protected:
    // these are temporary data, so they should not be checkpointed
    RefSymmSCMatrix cl_dens_;
    RefSymmSCMatrix cl_dens_diff_;
    RefSymmSCMatrix cl_gmat_;
    RefSymmSCMatrix op_dens_;
    RefSymmSCMatrix op_dens_diff_;
    RefSymmSCMatrix op_gmat_;

    RefSymmSCMatrix cl_hcore_;

    void set_occupations(const RefDiagSCMatrix& evals);

    // scf things
    void init_vector();
    void done_vector();
    void reset_density();
    double new_density();
    double scf_energy();

    Ref extrap_data();
    
    // gradient things
    void init_gradient();
    void done_gradient();

    RefSymmSCMatrix lagrangian();
    RefSymmSCMatrix gradient_density();

    // hessian things
    void init_hessian();
    void done_hessian();

    // The Hartree-Fock derivatives
    void two_body_deriv_hf(double*grad,double exchange_fraction);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/scf/lbgbuild.h0000644001335200001440000002512307452522325020522 0ustar  cljanssusers//
// lbgbuild.h --- definitino of the load-balanced local G matrix builder
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_scf_lbgbuild_h
#define _chemistry_qc_scf_lbgbuild_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

namespace sc {

template
class LocalLBGBuild : public GBuild {
  protected:
    Ref grp_;
    Ref tbi_;
    Ref integral_;
    Ref gbs_;
    signed char *pmax;
    
  public:
    LocalLBGBuild(T& t, const Ref& tbi, const Ref& ints,
                const Ref& bs, const Ref& g,
                signed char *pm) :
      GBuild(t), grp_(g), tbi_(tbi), integral_(ints), gbs_(bs), pmax(pm) {}
    ~LocalLBGBuild() {}

    void build_gmat(double accuracy) {
      tim_enter("ao_gmat");
      tim_set_default("quartet");

      double tnint=0;
      int tol = (int) (log(accuracy)/log(2.0));
      int me=grp_->me();
      int nproc = grp_->n();
  
      Ref rpl = integral_->petite_list();
  
      // grab references for speed
      GaussianBasisSet& gbs = *gbs_.pointer();
      PetiteList& pl = *rpl.pointer();
      TwoBodyInt& tbi = *tbi_.pointer();

      tbi.set_redundant(0);
      const double *intbuf = tbi.buffer();

      int inds[4];

      // node zero passes out indices
      if (me==0) {
        int i;
        for (i=0; i < gbs.nshell(); i++) {
          if (!pl.in_p1(i))
            continue;

          inds[0]=i;
          
          for (int j=0; j <= i; j++) {
            int oij = i_offset(i)+j;
          
            if (!pl.in_p2(oij))
              continue;
            
            inds[1]=j;

            tim_enter_default();
            int from;
            grp_->recvt(2323, &from, 1);
            grp_->sendt(from, 3232, inds, 4);
            tim_exit_default();
          }
        }

        // now clean up
        inds[0] = inds[1] = inds[2] = inds[3] = -1;
        
        for (i=1; i < nproc; i++) {
          int from;
          grp_->recvt(2323, &from, 1);
          grp_->sendt(from, 3232, inds, 4);
        }
      }
      
      // all other nodes do the work
      else {
        do {
          grp_->sendt(0, 2323, &me, 1);
          grp_->recvt(3232, inds, 4);

          int i=inds[0];
          int j=inds[1];
          
          if (i < 0)
            break;
          
          int fi=gbs.shell_to_function(i);
          int ni=gbs(i).nfunction();
        
          int oij = i_offset(i)+j;
          
          int fj=gbs.shell_to_function(j);
          int nj=gbs(j).nfunction();
          int pmaxij = pmax[oij];

          for (int k=0; k <= i; k++) {
          int fk=gbs.shell_to_function(k);
          int nk=gbs(k).nfunction();

          int pmaxijk=pmaxij, ptmp;
          if ((ptmp=pmax[i_offset(i)+k]-2) > pmaxijk) pmaxijk=ptmp;
          if ((ptmp=pmax[ij_offset(j,k)]-2) > pmaxijk) pmaxijk=ptmp;
        
          int okl = i_offset(k);
          for (int l=0; l <= (k==i?j:k); l++,okl++) {
            
            int pmaxijkl = pmaxijk;
            if ((ptmp=pmax[okl]) > pmaxijkl) pmaxijkl=ptmp;
            if ((ptmp=pmax[i_offset(i)+l]-2) > pmaxijkl) pmaxijkl=ptmp;
            if ((ptmp=pmax[ij_offset(j,l)]-2) > pmaxijkl) pmaxijkl=ptmp;
              

            if (tbi.log2_shell_bound(i,j,k,l)+pmaxijkl < tol)
              continue;

            int qijkl = pl.in_p4(oij,okl,i,j,k,l);
            if (!qijkl)
              continue;

            tim_enter_default();
            tbi.compute_shell(i,j,k,l);
            tim_exit_default();

            int e12 = (i==j);
            int e34 = (k==l);
            int e13e24 = (i==k) && (j==l);
            int e_any = e12||e34||e13e24;
    
            int fl=gbs.shell_to_function(l);
            int nl=gbs(l).nfunction();
     
            int ii,jj,kk,ll;
            int I,J,K,L;
            int index=0;

            for (I=0, ii=fi; I < ni; I++, ii++) {
              for (J=0, jj=fj; J <= (e12 ? I : nj-1); J++, jj++) {
                for (K=0, kk=fk; K <= (e13e24 ? I : nk-1); K++, kk++) {
           
                  int lend = (e34 ? ((e13e24)&&(K==I) ? J : K)
                              : ((e13e24)&&(K==I)) ? J : nl-1);
                  for (L=0, ll=fl; L <= lend; L++, ll++, index++) {
                    double pki_int = intbuf[index];

                    if ((pki_int>0?pki_int:-pki_int) < 1.0e-15)
                      continue;

                    if (qijkl > 1)
                      pki_int *= qijkl;

      if (e_any) {
        int ij,kl;
        double val;

        if (jj == kk) {
          /*
           * if i=j=k or j=k=l, then this integral contributes
           * to J, K1, and K2 of G(ij), so
           * pkval = (ijkl) - 0.25 * ((ikjl)-(ilkj))
           *       = 0.5 * (ijkl)
           */
          if (ii == jj || kk == ll) {
            ij = i_offset(ii)+jj;
            kl = i_offset(kk)+ll;
            val = (ij==kl) ? 0.5*pki_int : pki_int;

            contribution.cont5(ij,kl,val);

          } else {
            /*
             * if j=k, then this integral contributes
             * to J and K1 of G(ij)
             *
             * pkval = (ijkl) - 0.25 * (ikjl)
             *       = 0.75 * (ijkl)
             */
            ij = i_offset(ii)+jj;
            kl = i_offset(kk)+ll;
            val = (ij==kl) ? 0.5*pki_int : pki_int;
            
            contribution.cont4(ij,kl,val);

            /*
             * this integral also contributes to K1 and K2 of
             * G(il)
             *
             * pkval = -0.25 * ((ijkl)+(ikjl))
             *       = -0.5 * (ijkl)
             */
            ij = ij_offset(ii,ll);
            kl = ij_offset(kk,jj);
            val = (ij==kl) ? 0.5*pki_int : pki_int;
            
            contribution.cont3(ij,kl,val);
          }
        } else if (ii == kk || jj == ll) {
          /*
           * if i=k or j=l, then this integral contributes
           * to J and K2 of G(ij)
           *
           * pkval = (ijkl) - 0.25 * (ilkj)
           *       = 0.75 * (ijkl)
           */
          ij = i_offset(ii)+jj;
          kl = i_offset(kk)+ll;
          val = (ij==kl) ? 0.5*pki_int : pki_int;

          contribution.cont4(ij,kl,val);

          /*
           * this integral also contributes to K1 and K2 of
           * G(ik)
           *
           * pkval = -0.25 * ((ijkl)+(ilkj))
           *       = -0.5 * (ijkl)
           */
          ij = ij_offset(ii,kk);
          kl = ij_offset(jj,ll);
          val = (ij==kl) ? 0.5*pki_int : pki_int;

          contribution.cont3(ij,kl,val);

        } else {
          /*
           * This integral contributes to J of G(ij)
           *
           * pkval = (ijkl)
           */
          ij = i_offset(ii)+jj;
          kl = i_offset(kk)+ll;
          val = (ij==kl) ? 0.5*pki_int : pki_int;

          contribution.cont1(ij,kl,val);

          /*
           * and to K1 of G(ik)
           *
           * pkval = -0.25 * (ijkl)
           */
          ij = ij_offset(ii,kk);
          kl = ij_offset(jj,ll);
          val = (ij==kl) ? 0.5*pki_int : pki_int;

          contribution.cont2(ij,kl,val);

          if ((ii != jj) && (kk != ll)) {
            /*
             * if i!=j and k!=l, then this integral also
             * contributes to K2 of G(il)
             *
             * pkval = -0.25 * (ijkl)
             *
             * note: if we get here, then ik can't equal jl,
             * so pkval wasn't multiplied by 0.5 above.
             */
            ij = ij_offset(ii,ll);
            kl = ij_offset(kk,jj);

            contribution.cont2(ij,kl,val);
          }
        }
      } else { // !e_any
        if (jj == kk) {
          /*
           * if j=k, then this integral contributes
           * to J and K1 of G(ij)
           *
           * pkval = (ijkl) - 0.25 * (ikjl)
           *       = 0.75 * (ijkl)
           */
          contribution.cont4(i_offset(ii)+jj,i_offset(kk)+ll,pki_int);

          /*
           * this integral also contributes to K1 and K2 of
           * G(il)
           *
           * pkval = -0.25 * ((ijkl)+(ikjl))
           *       = -0.5 * (ijkl)
           */
          contribution.cont3(ij_offset(ii,ll),ij_offset(kk,jj),pki_int);

        } else if (ii == kk || jj == ll) {
          /*
           * if i=k or j=l, then this integral contributes
           * to J and K2 of G(ij)
           *
           * pkval = (ijkl) - 0.25 * (ilkj)
           *       = 0.75 * (ijkl)
           */
          contribution.cont4(i_offset(ii)+jj,i_offset(kk)+ll,pki_int);

          /*
           * this integral also contributes to K1 and K2 of
           * G(ik)
           *
           * pkval = -0.25 * ((ijkl)+(ilkj))
           *       = -0.5 * (ijkl)
           */
          contribution.cont3(ij_offset(ii,kk),ij_offset(jj,ll),pki_int);

        } else {
          /*
           * This integral contributes to J of G(ij)
           *
           * pkval = (ijkl)
           */
          contribution.cont1(i_offset(ii)+jj,i_offset(kk)+ll,pki_int);

          /*
           * and to K1 of G(ik)
           *
           * pkval = -0.25 * (ijkl)
           */
          contribution.cont2(ij_offset(ii,kk),ij_offset(jj,ll),pki_int);

          /*
           * and to K2 of G(il)
           *
           * pkval = -0.25 * (ijkl)
           */
          contribution.cont2(ij_offset(ii,ll),ij_offset(kk,jj),pki_int);
        }
      }
                  }
                }
              }
            }

            tnint += (double) ni*nj*nk*nl;
          }
          }
        } while (inds[0] > -1);
      }

      grp_->sum(&tnint, 1, 0, 0);
      ExEnv::out0() << indent << scprintf("%20.0f integrals\n", tnint);

      tim_exit("ao_gmat");
    }
    
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/scf/lgbuild.h0000644001335200001440000002512310066111637020353 0ustar  cljanssusers//
// lgbuild.h --- definition of the local G matrix builder
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_scf_lgbuild_h
#define _chemistry_qc_scf_lgbuild_h

#ifdef __GNUC__
#pragma interface
#endif

#undef SCF_CHECK_INTS
#undef SCF_CHECK_BOUNDS
#undef SCF_DONT_USE_BOUNDS

#include 
#include 

namespace sc {

template
class LocalGBuild : public GBuild {
  public:
    double tnint;
    
  protected:
    MessageGrp *grp_;
    TwoBodyInt *tbi_;
    GaussianBasisSet *gbs_;
    PetiteList *rpl_;

    signed char * restrictxx pmax;
    int threadno_;
    int nthread_;
    double accuracy_;
    
  public:
    LocalGBuild(T& t, const Ref& tbi, const Ref& rpl,
                const Ref& bs, const Ref& g,
                signed char *pm, double acc, int nt=1, int tn=0) :
      GBuild(t),
      pmax(pm), nthread_(nt), threadno_(tn), accuracy_(acc)
    {
      grp_ = g.pointer();
      tbi_ = tbi.pointer();
      rpl_ = rpl.pointer();
      gbs_ = bs.pointer();
    }
    ~LocalGBuild() {}

    void run() {
      int tol = (int) (log(accuracy_)/log(2.0));
      int me=grp_->me();
      int nproc = grp_->n();
  
      // grab references for speed
      GaussianBasisSet& gbs = *gbs_;
      PetiteList& pl = *rpl_;
      TwoBodyInt& tbi = *tbi_;

      tbi.set_redundant(0);
      const double *intbuf = tbi.buffer();

      tnint=0;
      sc_int_least64_t threadind=0;
      sc_int_least64_t ijklind=0;

      for (int i=0; i < gbs.nshell(); i++) {
        if (!pl.in_p1(i))
          continue;

        int fi=gbs.shell_to_function(i);
        int ni=gbs(i).nfunction();
        
        for (int j=0; j <= i; j++) {
          int oij = i_offset(i)+j;
          
          if (!pl.in_p2(oij))
            continue;

          int fj=gbs.shell_to_function(j);
          int nj=gbs(j).nfunction();
          int pmaxij = pmax[oij];

          for (int k=0; k <= i; k++, ijklind++) {
            if (ijklind%nproc != me)
              continue;

            threadind++;
            if (threadind % nthread_ != threadno_)
              continue;
            
            int fk=gbs.shell_to_function(k);
            int nk=gbs(k).nfunction();

            int pmaxijk=pmaxij, ptmp;
            if ((ptmp=pmax[i_offset(i)+k]-1) > pmaxijk) pmaxijk=ptmp;
            if ((ptmp=pmax[ij_offset(j,k)]-1) > pmaxijk) pmaxijk=ptmp;
        
            int okl = i_offset(k);
            for (int l=0; l <= (k==i?j:k); l++,okl++) {
              int pmaxijkl = pmaxijk;
              if ((ptmp=pmax[okl]) > pmaxijkl) pmaxijkl=ptmp;
              if ((ptmp=pmax[i_offset(i)+l]-1) > pmaxijkl) pmaxijkl=ptmp;
              if ((ptmp=pmax[ij_offset(j,l)]-1) > pmaxijkl) pmaxijkl=ptmp;

              int qijkl = pl.in_p4(oij,okl,i,j,k,l);
              if (!qijkl)
                continue;

#ifdef SCF_CHECK_BOUNDS
              double intbound = pow(2.0,double(tbi.log2_shell_bound(i,j,k,l)));
              double pbound   = pow(2.0,double(pmaxijkl));
              intbound *= qijkl;
              GBuild::contribution.set_bound(intbound, pbound);
#else
#  ifndef SCF_DONT_USE_BOUNDS
              if (tbi.log2_shell_bound(i,j,k,l)+pmaxijkl < tol)
                continue;
#  endif
#endif

              //tim_enter_default();
              tbi.compute_shell(i,j,k,l);
              //tim_exit_default();

              int e12 = (i==j);
              int e34 = (k==l);
              int e13e24 = (i==k) && (j==l);
              int e_any = e12||e34||e13e24;
    
              int fl=gbs.shell_to_function(l);
              int nl=gbs(l).nfunction();
     
              int ii,jj,kk,ll;
              int I,J,K,L;
              int index=0;

              for (I=0, ii=fi; I < ni; I++, ii++) {
                for (J=0, jj=fj; J <= (e12 ? I : nj-1); J++, jj++) {
                  for (K=0, kk=fk; K <= (e13e24 ? I : nk-1); K++, kk++) {
                    int lend = (e34 ? ((e13e24)&&(K==I) ? J : K)
                                : ((e13e24)&&(K==I)) ? J : nl-1);

                    for (L=0, ll=fl; L <= lend; L++, ll++, index++) {

                      double pki_int = intbuf[index];

                      if ((pki_int>0?pki_int:-pki_int) < 1.0e-15)
                        continue;

#ifdef SCF_CHECK_INTS
#ifdef HAVE_ISNAN
                      if (isnan(pki_int))
                        abort();
#endif
#endif
                      
                      if (qijkl > 1)
                        pki_int *= qijkl;

      if (e_any) {
        int ij,kl;
        double val;

        if (jj == kk) {
          /*
           * if i=j=k or j=k=l, then this integral contributes
           * to J, K1, and K2 of G(ij), so
           * pkval = (ijkl) - 0.25 * ((ikjl)-(ilkj))
           *       = 0.5 * (ijkl)
           */
          if (ii == jj || kk == ll) {
            ij = i_offset(ii)+jj;
            kl = i_offset(kk)+ll;
            val = (ij==kl) ? 0.5*pki_int : pki_int;

            GBuild::contribution.cont5(ij,kl,val);

          } else {
            /*
             * if j=k, then this integral contributes
             * to J and K1 of G(ij)
             *
             * pkval = (ijkl) - 0.25 * (ikjl)
             *       = 0.75 * (ijkl)
             */
            ij = i_offset(ii)+jj;
            kl = i_offset(kk)+ll;
            val = (ij==kl) ? 0.5*pki_int : pki_int;
            
            GBuild::contribution.cont4(ij,kl,val);

            /*
             * this integral also contributes to K1 and K2 of
             * G(il)
             *
             * pkval = -0.25 * ((ijkl)+(ikjl))
             *       = -0.5 * (ijkl)
             */
            ij = ij_offset(ii,ll);
            kl = ij_offset(kk,jj);
            val = (ij==kl) ? 0.5*pki_int : pki_int;
            
            GBuild::contribution.cont3(ij,kl,val);
          }
        } else if (ii == kk || jj == ll) {
          /*
           * if i=k or j=l, then this integral contributes
           * to J and K2 of G(ij)
           *
           * pkval = (ijkl) - 0.25 * (ilkj)
           *       = 0.75 * (ijkl)
           */
          ij = i_offset(ii)+jj;
          kl = i_offset(kk)+ll;
          val = (ij==kl) ? 0.5*pki_int : pki_int;

          GBuild::contribution.cont4(ij,kl,val);

          /*
           * this integral also contributes to K1 and K2 of
           * G(ik)
           *
           * pkval = -0.25 * ((ijkl)+(ilkj))
           *       = -0.5 * (ijkl)
           */
          ij = ij_offset(ii,kk);
          kl = ij_offset(jj,ll);
          val = (ij==kl) ? 0.5*pki_int : pki_int;

          GBuild::contribution.cont3(ij,kl,val);

        } else {
          /*
           * This integral contributes to J of G(ij)
           *
           * pkval = (ijkl)
           */
          ij = i_offset(ii)+jj;
          kl = i_offset(kk)+ll;
          val = (ij==kl) ? 0.5*pki_int : pki_int;

          GBuild::contribution.cont1(ij,kl,val);

          /*
           * and to K1 of G(ik)
           *
           * pkval = -0.25 * (ijkl)
           */
          ij = ij_offset(ii,kk);
          kl = ij_offset(jj,ll);
          val = (ij==kl) ? 0.5*pki_int : pki_int;

          GBuild::contribution.cont2(ij,kl,val);

          if ((ii != jj) && (kk != ll)) {
            /*
             * if i!=j and k!=l, then this integral also
             * contributes to K2 of G(il)
             *
             * pkval = -0.25 * (ijkl)
             *
             * note: if we get here, then ik can't equal jl,
             * so pkval wasn't multiplied by 0.5 above.
             */
            ij = ij_offset(ii,ll);
            kl = ij_offset(kk,jj);

            GBuild::contribution.cont2(ij,kl,val);
          }
        }
      } else { // !e_any
        if (jj == kk) {
          /*
           * if j=k, then this integral contributes
           * to J and K1 of G(ij)
           *
           * pkval = (ijkl) - 0.25 * (ikjl)
           *       = 0.75 * (ijkl)
           */
          GBuild::contribution.cont4(i_offset(ii)+jj,i_offset(kk)+ll,pki_int);

          /*
           * this integral also contributes to K1 and K2 of
           * G(il)
           *
           * pkval = -0.25 * ((ijkl)+(ikjl))
           *       = -0.5 * (ijkl)
           */
          GBuild::contribution.cont3(ij_offset(ii,ll),ij_offset(kk,jj),pki_int);

        } else if (ii == kk || jj == ll) {
          /*
           * if i=k or j=l, then this integral contributes
           * to J and K2 of G(ij)
           *
           * pkval = (ijkl) - 0.25 * (ilkj)
           *       = 0.75 * (ijkl)
           */
          GBuild::contribution.cont4(i_offset(ii)+jj,i_offset(kk)+ll,pki_int);

          /*
           * this integral also contributes to K1 and K2 of
           * G(ik)
           *
           * pkval = -0.25 * ((ijkl)+(ilkj))
           *       = -0.5 * (ijkl)
           */
          GBuild::contribution.cont3(ij_offset(ii,kk),ij_offset(jj,ll),pki_int);

        } else {
          /*
           * This integral contributes to J of G(ij)
           *
           * pkval = (ijkl)
           */
          GBuild::contribution.cont1(i_offset(ii)+jj,i_offset(kk)+ll,pki_int);

          /*
           * and to K1 of G(ik)
           *
           * pkval = -0.25 * (ijkl)
           */
          GBuild::contribution.cont2(ij_offset(ii,kk),ij_offset(jj,ll),pki_int);

          /*
           * and to K2 of G(il)
           *
           * pkval = -0.25 * (ijkl)
           */
          GBuild::contribution.cont2(ij_offset(ii,ll),ij_offset(kk,jj),pki_int);
        }
      }
                    }
                  }
                }
              }

              tnint += (double) ni*nj*nk*nl;
            }
          }
        }
      }
    }
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/scf/linkage.h0000644001335200001440000000301410271207437020340 0ustar  cljanssusers//
// linkage.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_scf_linkage_h
#define _chemistry_qc_scf_linkage_h

#include 
#include 
#include 
#include 
#include 

#include 
#include 

namespace sc {

static ForceLink scf_force_link_a_;
static ForceLink scf_force_link_b_;
static ForceLink scf_force_link_c_;
static ForceLink scf_force_link_d_;
static ForceLink scf_force_link_e_;

}

#endif
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/scf/ltbgrad.h�������������������������������������������������������0000644�0013352�0000144�00000016100�10044013732�020334� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// ltbgrad.h --- definition of the local two-electron gradient builder
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_scf_ltbgrad_h
#define _chemistry_qc_scf_ltbgrad_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

#include 
#include 

#include 
#include 

#include 

namespace sc {
  
template
class LocalTBGrad : public TBGrad {
  public:
    double *tbgrad;

  protected:
    MessageGrp *grp_;
    TwoBodyDerivInt *tbi_;
    GaussianBasisSet *gbs_;
    PetiteList *rpl_;
    Molecule *mol_;

    double pmax_;
    double accuracy_;

    int threadno_;
    int nthread_;

  public:
    LocalTBGrad(T& t, const Ref& tbdi, const Ref& pl,
                const Ref& bs, const Ref& g,
                double *tbg, double pm, double a, int nt = 1, int tn = 0,
                double exchange_fraction = 1.0) :
      TBGrad(t,exchange_fraction),
      tbgrad(tbg), pmax_(pm), accuracy_(a), threadno_(tn), nthread_(nt)
    {
      grp_ = g.pointer();
      gbs_ = bs.pointer();
      rpl_ = pl.pointer();
      tbi_ = tbdi.pointer();
      mol_ = gbs_->molecule().pointer();
    }

    ~LocalTBGrad() {}
    
    void run() {
      int me = grp_->me();
      int nproc = grp_->n();
      
      // grab ref for convenience
      GaussianBasisSet& gbs = *gbs_;
      Molecule& mol = *mol_;
      PetiteList& pl = *rpl_;
      TwoBodyDerivInt& tbi = *tbi_;
      
      // create vector to hold skeleton gradient
      double *tbint = new double[mol.natom()*3];
      memset(tbint, 0, sizeof(double)*mol.natom()*3);

      // for bounds checking
      int PPmax = (int) (log(6.0*pmax_*pmax_)/log(2.0));
      int threshold = (int) (log(accuracy_)/log(2.0));
  
      int kindex=0;
      int threadind=0;
      for (int i=0; i < gbs.nshell(); i++) {
        if (!pl.in_p1(i))
          continue;
    
        int ni=gbs(i).nfunction();
        int fi=gbs.shell_to_function(i);
    
        for (int j=0; j <= i; j++) {
          int ij=i_offset(i)+j;
          if (!pl.in_p2(ij))
            continue;
      
          if (tbi.log2_shell_bound(i,j,-1,-1)+PPmax < threshold)
            continue;
      
          int nj=gbs(j).nfunction();
          int fj=gbs.shell_to_function(j);
    
          for (int k=0; k <= i; k++,kindex++) {
            if (kindex%nproc != me)
              continue;
            
            threadind++;
            if (threadind % nthread_ != threadno_)
              continue;
            
            int nk=gbs(k).nfunction();
            int fk=gbs.shell_to_function(k);
    
            for (int l=0; l <= ((i==k)?j:k); l++) {
              if (tbi.log2_shell_bound(i,j,k,l)+PPmax < threshold)
                continue;
          
              int kl=i_offset(k)+l;
              int qijkl;
              if (!(qijkl=pl.in_p4(ij,kl,i,j,k,l)))
                continue;
          
              int nl=gbs(l).nfunction();
              int fl=gbs.shell_to_function(l);

              DerivCenters cent;
              tbi.compute_shell(i,j,k,l,cent);

              const double * buf = tbi.buffer();
          
              double cscl, escl;

              this->set_scale(cscl, escl, i, j, k, l);

              int indijkl=0;
              int nx=cent.n();
              //if (cent.has_omitted_center()) nx--;
              for (int x=0; x < nx; x++) {
                int ix=cent.atom(x);
                int io=cent.omitted_atom();
                for (int ixyz=0; ixyz < 3; ixyz++) {
                  double tx = tbint[ixyz+ix*3];
                  double to = tbint[ixyz+io*3];
                  
                  for (int ip=0, ii=fi; ip < ni; ip++, ii++) {
                    for (int jp=0, jj=fj; jp < nj; jp++, jj++) {
                      for (int kp=0, kk=fk; kp < nk; kp++, kk++) {
                        for (int lp=0, ll=fl; lp < nl; lp++, ll++, indijkl++) {
                          double contrib;
                          double qint = buf[indijkl]*qijkl;

                          contrib = cscl*qint*
                            TBGrad::contribution.cont1(ij_offset(ii,jj),
                                               ij_offset(kk,ll));

                          tx += contrib;
                          to -= contrib;

                          contrib = escl*qint*
                            TBGrad::contribution.cont2(ij_offset(ii,kk),
                                               ij_offset(jj,ll));

                          tx += contrib;
                          to -= contrib;

                          if (i!=j && k!=l) {
                            contrib = escl*qint*
                              TBGrad::contribution.cont2(ij_offset(ii,ll),
                                                 ij_offset(jj,kk));

                            tx += contrib;
                            to -= contrib;
                          }
                        }
                      }
                    }
                  }

                  tbint[ixyz+ix*3] = tx;
                  tbint[ixyz+io*3] = to;
                }
              }
            }
          }
        }
      }
      
      CharacterTable ct = mol.point_group()->char_table();
      SymmetryOperation so;

      for (int alpha=0; alpha < mol.natom(); alpha++) {
        double tbx = tbint[alpha*3+0];
        double tby = tbint[alpha*3+1];
        double tbz = tbint[alpha*3+2];
        
        for (int g=1; g < ct.order(); g++) {
          so = ct.symm_operation(g);
          int ap = pl.atom_map(alpha,g);

          tbx += tbint[ap*3+0]*so(0,0) + tbint[ap*3+1]*so(1,0) +
                 tbint[ap*3+2]*so(2,0);
          tby += tbint[ap*3+0]*so(0,1) + tbint[ap*3+1]*so(1,1) +
                 tbint[ap*3+2]*so(2,1);
          tbz += tbint[ap*3+0]*so(0,2) + tbint[ap*3+1]*so(1,2) +
                 tbint[ap*3+2]*so(2,2);
        }
        double scl = 1.0/(double)ct.order();
        tbgrad[alpha*3+0] += tbx*scl;
        tbgrad[alpha*3+1] += tby*scl;
        tbgrad[alpha*3+2] += tbz*scl;
      }
    
      delete[] tbint;
    }
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/scf/mpqc.in���������������������������������������������������������0000644�0013352�0000144�00000015742�07350460373�020064� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������
nproc = 2
molecule = $:ch2
coor = $:symcoor
message = $:message1
basis_matrixkit = $:replmatrixkit

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%
% molecular energy
%
% can be CLSCF, HSOSSCF, OSSSCF, TCSCF, XSCF, MCSCF
%

mole: (
  %matrixkit = $:localmatrixkit
  memory=32000000

  % Function
  value_accuracy = 1e-9
  gradient_accuracy = 1e-7

  % MolecularEnergy input
  molecule = $:molecule
  basis: (
    molecule = $:molecule
    %name = "6-31G*"
    %name = "6-311++G**"
    %name = "STO-3G"
    name = "DZP (Dunning)"
    %puream=yes
    matrixkit = $:basis_matrixkit
  )

  % comment out coor if molecule is an atom
  coor = $:coor

  % SCF input
  %total_charge = 1
  %maxiter=2
  extrap: (
    n = 4
  )

  %guess_wavefunction = "scftest.wfn"
  %guess_wavefunction = $:guess
)

guess: (
  integral_storage=32000000
  value_accuracy = 1e-9
  molecule = $:molecule
  coor = $:coor

  basis = $:mole:basis
  xbasis: (
    matrixkit = $:basis_matrixkit
    molecule = $:molecule
    name = "STO-3G"
  )
)

xopt: (
  convergence = 1.0e-6
  max_iterations = 2
  function = $:mole
  transition_state=no
  update:()
)


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%
% matrix kits
%
localmatrixkit: (
  messagegrp = $:message
)

replmatrixkit: (
  messagegrp = $:message
)

distmatrixkit: (
  messagegrp = $:message
)

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%
% message types
%

xdebug: (
)

message1: ()

messageShm: (
  n = $:nproc
)

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%
% internal coordinate types
%

redcoor: (
  molecule = $:molecule
)

symcoor: (
  molecule = $:molecule
)

cartcoor: (
  molecule = $:molecule
)

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%
% a few molecules
%

ch2: (
  symmetry=c2v
  { atoms geometry } = {
      C  [   0.0  0.0   0.0 ]
      H  [   1.5  0.0   1.0 ]
  }
)

coh2: (
  symmetry=c2v
  { atoms geometry } = {
      c  [   0.0           0.0   0.1879589819 ]
      o  [   0.0           0.0   2.4872263970 ]
      h  [   1.7507128195  0.0  -0.9375926894 ]
  }
)

cscoh2: (
  symmetry=cs
  { atoms geometry } = {
      c  [   0.0   0.1879589819 0.0 ]
      o  [   0.0   2.4872263970 0.0 ]
      h  [   0.1  -0.9375926894 1.7507128195 ]
  }
)

tmmc1: (
  symmetry=c1
  { atoms geometry } = {
      c     [  2.8345899953    0.0000000000    0.0000000000 ]
      c     [ -1.4172949976   -2.4548269452    0.0000000000 ]
      c     [ -1.4172949976    2.4548269452    0.0000000000 ]
      c     [  0.0000000000    0.0000000000    0.0000000000 ]
      h     [  3.7794533270    1.7007539972    0.0000000000 ]
      h     [ -0.4168304964   -4.1234795922    0.0000000000 ]
      h     [ -3.3626228306    2.4227255950    0.0000000000 ]
      h     [  3.7794533270   -1.7007539972    0.0000000000 ]
      h     [ -3.3626228306   -2.4227255950    0.0000000000 ]
      h     [ -0.4168304964    4.1234795922    0.0000000000 ]
  }
)

tmm: (
  symmetry=d3h
  { atoms geometry } = {
      c     [  2.8345899953    0.0000000000    0.0000000000 ]
      c     [  0.0000000000    0.0000000000    0.0000000000 ]
      h     [  3.7794533270    1.7007539972    0.0000000000 ]
  }
)

ozone_c1: (
  symmetry=c1
  { atoms geometry } = {
      o    [  1.5000000000    0.0000000000    0.0000000000 ]
      o    [ -0.7500000000   -1.2990381057    0.0000000000 ]
      o    [ -0.7500000000    1.2990381057    0.0000000000 ]
  }
)

ozone: (
  symmetry=d3h
  { atoms geometry } = {
      o    [  1.5000000000    0.0000000000    0.0000000000 ]
  }
)

h3op_c1: (
  symmetry=c1
  { atoms geometry } = {
      h    [  1.5000000000    0.0000000000    1.0000000000 ]
      h    [ -0.7500000000   -1.2990381057    1.0000000000 ]
      h    [ -0.7500000000    1.2990381057    1.0000000000 ]
      o    [  0.0000000000    0.0000000000    0.0000000000 ]
  }
)

h3op: (
  symmetry=c3v
  { atoms geometry } = {
      h    [  1.5000000000    0.0000000000    1.0000000000 ]
      o    [  0.0000000000    0.0000000000    0.0000000000 ]
  }
)

water_c1: (
  symmetry=c1
  { atoms geometry } = {
      O    [  0.0000000000    0.0000000000    0.0000000000 ]
      H    [  1.5000000000    0.0000000000    1.0000000000 ]
      H    [ -1.5000000000    0.0000000000    1.0000000000 ]
  }
)

water: (
  symmetry=c2v
  { atoms geometry } = {
      H    [  1.5000000000    0.0000000000    1.0000000000 ]
      O    [  0.0000000000    0.0000000000    0.0000000000 ]
  }
)

mikes: (
  symmetry=c1
  angstrom=yes

  { atoms geometry } = {
      C    [  1.5264761842   0.7979554539  -0.7060764810 ]
      C    [  1.5305772465   0.8533225498   0.6287581632 ]
      H    [  2.3921398065   0.9183857280  -1.3318650729 ]
      C    [  0.2063903267   0.5538002045  -1.2025623218 ]
      C    [ -0.7592309850   0.4432457133  -0.0472638701 ]
      C    [  0.1503040809   0.6410292723   1.2015558449 ]
      H    [  2.3964716664   1.0238903635   1.2418818332 ]
      H    [ -0.0754056888   0.4828428287  -2.2350323301 ]
      C    [ -1.5765612268  -0.8698360370  -0.0394581253 ]
      H    [  0.1250820544  -0.2210229150   1.8635233775 ]
      H    [ -0.1687964389   1.4925110897   1.7974350145 ]
      H    [ -1.4819274216   1.2564220506  -0.0978851281 ]
      C    [ -0.7597689491  -2.1289639908  -0.0229696422 ]
      H    [ -2.2160135189  -0.8722338850  -0.9195635787 ]
      H    [ -2.2401845905  -0.8546904115   0.8219769877 ]
      H    [ -0.2565439149  -2.4488485392  -0.9168923791 ]
      H    [ -0.3839420181  -2.5205753061   0.9045198698 ]
  }
)

he: (
  symmetry=c1
  { atoms geometry } = {
     he [ 0 0 0 ]
  }
)

silethc1: (
  symmetry = c1
  { atoms geometry } = {
    si  [-2.50929705  0.00000000  0.00000000]
    si  [ 2.50929705  0.00000000  0.00000000]
    c   [ 0.00000000 -2.57103777  0.00000000]
    c   [ 0.00000000  2.57103777  0.00000000]
    h   [ 0.00000000 -3.78418965  1.65770850]
    h   [ 0.00000000  3.78418965 -1.65770850]
    h   [ 0.00000000  3.78418965  1.65770850]
    h   [ 0.00000000 -3.78418965 -1.65770850]
    h   [-4.13743057  0.00000000  2.26831382]
    h   [ 4.13743057  0.00000000 -2.26831382]
    h   [ 4.13743057  0.00000000  2.26831382]
    h   [-4.13743057  0.00000000 -2.26831382]
  }
)

sileth: (
  symmetry = d2h
  { atoms geometry } = {
    si  [-2.50929705  0.00000000  0.00000000]
    c   [ 0.00000000 -2.57103777  0.00000000]
    h   [ 0.00000000 -3.78418965  1.65770850]
    h   [-4.13743057  0.00000000  2.26831382]
  }
)

basis:(
  oxygen: "foo": [
    (type: [am = s]
            {exp               coef:0} = {
       1.307093214e+02   1.543289673e-01
       2.380886605e+01   5.353281423e-01
       6.443608313e+00   4.446345422e-01})
    (type: [am = d ] 
            {exp               coef:0   } = {
       1.169596125e+00   6.076837186e-01})
    ]
)

%
% Local Variables:
% mode: keyval
% End:
%
������������������������������mpqc-2.3.1/src/lib/chemistry/qc/scf/osshf.cc��������������������������������������������������������0000644�0013352�0000144�00000026643�07452522325�020226� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// osshf.cc --- implementation of the open shell singlet Hartree-Fock SCF class
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 
#include 
#include 

#include 

#include 
#include 
#include 

#include 

using namespace std;
using namespace sc;

///////////////////////////////////////////////////////////////////////////
// OSSHF

static ClassDesc OSSHF_cd(
  typeid(OSSHF),"OSSHF",1,"public OSSSCF",
  0, create, create);

OSSHF::OSSHF(StateIn& s) :
  SavableState(s),
  OSSSCF(s)
{
}

OSSHF::OSSHF(const Ref& keyval) :
  OSSSCF(keyval)
{
}

OSSHF::~OSSHF()
{
}

void
OSSHF::save_data_state(StateOut& s)
{
  OSSSCF::save_data_state(s);
}

int
OSSHF::value_implemented() const
{
  return 1;
}

int
OSSHF::gradient_implemented() const
{
  return 1;
}

void
OSSHF::print(ostream&o) const
{
  OSSSCF::print(o);
}

//////////////////////////////////////////////////////////////////////////////

void
OSSHF::ao_fock(double accuracy)
{
  Ref pl = integral()->petite_list(basis());
  
  // calculate G.  First transform cl_dens_diff_ to the AO basis, then
  // scale the off-diagonal elements by 2.0
  RefSymmSCMatrix dd = cl_dens_diff_;
  cl_dens_diff_ = pl->to_AO_basis(dd);
  cl_dens_diff_->scale(2.0);
  cl_dens_diff_->scale_diagonal(0.5);

  RefSymmSCMatrix dda = op_densa_diff_;
  op_densa_diff_ = pl->to_AO_basis(dda);
  op_densa_diff_->scale(2.0);
  op_densa_diff_->scale_diagonal(0.5);
  
  RefSymmSCMatrix ddb = op_densb_diff_;
  op_densb_diff_ = pl->to_AO_basis(ddb);
  op_densb_diff_->scale(2.0);
  op_densb_diff_->scale_diagonal(0.5);
  
  // now try to figure out the matrix specialization we're dealing with
  // if we're using Local matrices, then there's just one subblock, or
  // see if we can convert G and P to local matrices
  if (local_ || local_dens_) {
    // grab the data pointers from the G and P matrices
    double *gmat, *gmata, *gmatb, *pmat, *pmata, *pmatb;
    RefSymmSCMatrix gtmp = get_local_data(cl_gmat_, gmat, SCF::Accum);
    RefSymmSCMatrix ptmp = get_local_data(cl_dens_diff_, pmat, SCF::Read);
    RefSymmSCMatrix gatmp = get_local_data(op_gmata_, gmata, SCF::Accum);
    RefSymmSCMatrix patmp = get_local_data(op_densa_diff_, pmata, SCF::Read);
    RefSymmSCMatrix gbtmp = get_local_data(op_gmatb_, gmatb, SCF::Accum);
    RefSymmSCMatrix pbtmp = get_local_data(op_densb_diff_, pmatb, SCF::Read);
    
    signed char * pmax = init_pmax(pmat);
  
//      LocalOSSContribution lclc(gmat, pmat, gmata, pmata, gmatb, pmatb);
//      LocalGBuild
//        gb(lclc, tbi_, pl, basis(), scf_grp_, pmax,
//           desired_value_accuracy()/100.0);
//      gb.run();
    int nthread = threadgrp_->nthread();
    LocalGBuild **gblds =
      new LocalGBuild*[nthread];
    LocalOSSContribution **conts = new LocalOSSContribution*[nthread];
    
    double **gmatas = new double*[nthread];
    gmatas[0] = gmata;
    double **gmatbs = new double*[nthread];
    gmatbs[0] = gmatb;
    double **gmats = new double*[nthread];
    gmats[0] = gmat;
    
    Ref bs = basis();
    int ntri = i_offset(bs->nbasis());

    double gmat_accuracy = accuracy;
    if (min_orthog_res() < 1.0) { gmat_accuracy *= min_orthog_res(); }

    int i;
    for (i=0; i < nthread; i++) {
      if (i) {
        gmatas[i] = new double[ntri];
        memset(gmatas[i], 0, sizeof(double)*ntri);
        gmatbs[i] = new double[ntri];
        memset(gmatbs[i], 0, sizeof(double)*ntri);
        gmats[i] = new double[ntri];
        memset(gmats[i], 0, sizeof(double)*ntri);
      }
      conts[i] = new LocalOSSContribution(gmats[i], pmat,
                                          gmatas[i], pmata, gmatbs[i], pmatb);
      gblds[i] = new LocalGBuild(*conts[i], tbis_[i],
        pl, bs, scf_grp_, pmax, gmat_accuracy, nthread, i
        );

      threadgrp_->add_thread(i, gblds[i]);
    }

    tim_enter("start thread");
    if (threadgrp_->start_threads() < 0) {
      ExEnv::err0() << indent
           << "OSSHF: error starting threads" << endl;
      abort();
    }
    tim_exit("start thread");

    tim_enter("stop thread");
    if (threadgrp_->wait_threads() < 0) {
      ExEnv::err0() << indent
           << "OSSHF: error waiting for threads" << endl;
      abort();
    }
    tim_exit("stop thread");
      
    double tnint=0;
    for (i=0; i < nthread; i++) {
      tnint += gblds[i]->tnint;

      if (i) {
        for (int j=0; j < ntri; j++) {
          gmata[j] += gmatas[i][j];
          gmatb[j] += gmatbs[i][j];
          gmat[j]  += gmats[i][j];
        }
        delete[] gmatas[i];
        delete[] gmatbs[i];
        delete[] gmats[i];
      }

      delete gblds[i];
      delete conts[i];
    }

    delete[] gmatas;
    delete[] gmatbs;
    delete[] gmats;
    delete[] gblds;
    delete[] conts;

    delete[] pmax;

    // if we're running on multiple processors, then sum the G matrices
    if (scf_grp_->n() > 1) {
      scf_grp_->sum(gmat, i_offset(basis()->nbasis()));
      scf_grp_->sum(gmata, i_offset(basis()->nbasis()));
      scf_grp_->sum(gmatb, i_offset(basis()->nbasis()));
    }
    
    // if we're running on multiple processors, or we don't have local
    // matrices, then accumulate gtmp back into G
    if (!local_ || scf_grp_->n() > 1) {
      cl_gmat_->convert_accumulate(gtmp);
      op_gmata_->convert_accumulate(gatmp);
      op_gmatb_->convert_accumulate(gbtmp);
    }
  }

  // for now quit
  else {
    ExEnv::err0() << indent << "Cannot yet use anything but Local matrices\n";
    abort();
  }
  
  // get rid of AO delta P
  cl_dens_diff_ = dd;
  dd = cl_dens_diff_.clone();

  op_densa_diff_ = dda;
  dda = op_densa_diff_.clone();

  op_densb_diff_ = ddb;
  ddb = op_densb_diff_.clone();

  // now symmetrize the skeleton G matrix, placing the result in dd
  RefSymmSCMatrix skel_gmat = cl_gmat_.copy();
  skel_gmat.scale(1.0/(double)pl->order());
  pl->symmetrize(skel_gmat,dd);

  skel_gmat = op_gmata_.copy();
  skel_gmat.scale(1.0/(double)pl->order());
  pl->symmetrize(skel_gmat,dda);
  
  skel_gmat = op_gmatb_.copy();
  skel_gmat.scale(1.0/(double)pl->order());
  pl->symmetrize(skel_gmat,ddb);
  
  // F = H+G
  cl_fock_.result_noupdate().assign(hcore_);
  cl_fock_.result_noupdate().accumulate(dd);

  // Fa = H+G-Ga
  op_focka_.result_noupdate().assign(cl_fock_.result_noupdate());
  dda.scale(-1.0);
  op_focka_.result_noupdate().accumulate(dda);

  // Fb = H+G-Gb
  op_fockb_.result_noupdate().assign(cl_fock_.result_noupdate());
  ddb.scale(-1.0);
  op_fockb_.result_noupdate().accumulate(ddb);

  dd.assign(0.0);
  accumddh_->accum(dd);
  cl_fock_.result_noupdate().accumulate(dd);
  op_focka_.result_noupdate().accumulate(dd);
  op_fockb_.result_noupdate().accumulate(dd);

  cl_fock_.computed()=1;
  op_focka_.computed()=1;
  op_fockb_.computed()=1;
}

//////////////////////////////////////////////////////////////////////////////

void
OSSHF::two_body_energy(double& ec, double& ex)
{
  tim_enter("oshf e2");
  ec = 0.0;
  ex = 0.0;

  if (local_ || local_dens_) {
    Ref pl = integral()->petite_list(basis());
    
    // grab the data pointers from the G and P matrices
    double *dpmat;
    double *sapmat;
    double *sbpmat;
    tim_enter("local data");
    RefSymmSCMatrix adens = alpha_density();
    RefSymmSCMatrix bdens = beta_density();
    RefSymmSCMatrix ddens = adens+bdens;

    // 2C+a+b - 2(c+b) = a-b
    RefSymmSCMatrix sdensa = bdens.copy();
    sdensa.scale(-2.0);
    sdensa.accumulate(ddens);
    dynamic_cast(sdensa.pointer())->block(osb_)->assign(0.0);

    // 2C+a+b - 2(c+a) = b-a
    RefSymmSCMatrix sdensb = adens.copy();
    sdensb.scale(-2.0);
    sdensb.accumulate(ddens);
    dynamic_cast(sdensb.pointer())->block(osa_)->assign(0.0);

    adens=0;
    bdens=0;

    ddens = pl->to_AO_basis(ddens);
    sdensa = pl->to_AO_basis(sdensa);
    sdensb = pl->to_AO_basis(sdensb);
    
    ddens->scale(2.0);
    ddens->scale_diagonal(0.5);
    sdensa->scale(2.0);
    sdensa->scale_diagonal(0.5);
    sdensb->scale(2.0);
    sdensb->scale_diagonal(0.5);

    RefSymmSCMatrix dptmp = get_local_data(ddens, dpmat, SCF::Read);
    RefSymmSCMatrix saptmp = get_local_data(sdensa, sapmat, SCF::Read);
    RefSymmSCMatrix sbptmp = get_local_data(sdensb, sbpmat, SCF::Read);
    tim_exit("local data");

    // initialize the two electron integral classes
    Ref tbi = integral()->electron_repulsion();
    tbi->set_integral_storage(0);

    signed char * pmax = init_pmax(dpmat);
  
    LocalOSSEnergyContribution lclc(dpmat, sapmat, sbpmat);
    LocalGBuild
      gb(lclc, tbi, pl, basis(), scf_grp_, pmax,
         desired_value_accuracy()/100.0);
    gb.run();

    delete[] pmax;

    ec = lclc.ec;
    ex = lclc.ex;
  }

  // for now quit
  else {
    ExEnv::err0() << indent << "Cannot yet use anything but Local matrices\n";
    abort();
  }
  tim_exit("oshf e2");
}

/////////////////////////////////////////////////////////////////////////////

void
OSSHF::two_body_deriv(double * tbgrad)
{
  Ref m = new SCElementMaxAbs;
  cl_dens_.element_op(m.pointer());
  double pmax = m->result();
  m=0;

  // now try to figure out the matrix specialization we're dealing with.
  // if we're using Local matrices, then there's just one subblock, or
  // see if we can convert P to local matrices

  if (local_ || local_dens_) {
    // grab the data pointers from the P matrices
    double *pmat, *pmata, *pmatb;
    RefSymmSCMatrix ptmp = get_local_data(cl_dens_, pmat, SCF::Read);
    RefSymmSCMatrix patmp = get_local_data(op_densa_, pmata, SCF::Read);
    RefSymmSCMatrix pbtmp = get_local_data(op_densb_, pmatb, SCF::Read);
  
    LocalOSSGradContribution l(pmat,pmata,pmatb);
    Ref tbi = integral()->electron_repulsion_deriv();
    Ref pl = integral()->petite_list();
    LocalTBGrad tb(l, tbi, pl, basis(), scf_grp_,
                                             tbgrad, pmax, desired_gradient_accuracy());
    tb.run();
    scf_grp_->sum(tbgrad,3 * basis()->molecule()->natom());
  }

  // for now quit
  else {
    ExEnv::err0() << indent
         << "OSSHF::two_body_deriv: can't do gradient yet\n";
    abort();
  }
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
���������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/scf/osshf.h���������������������������������������������������������0000644�0013352�0000144�00000003356�07452522325�020064� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// osshf.h --- definition of the open shell singlet Hartree-Fock SCF class
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_scf_osshf_h
#define _chemistry_qc_scf_osshf_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

namespace sc {

// //////////////////////////////////////////////////////////////////////////

class OSSHF: public OSSSCF {
  public:
    OSSHF(StateIn&);
    OSSHF(const Ref&);
    ~OSSHF();

    void save_data_state(StateOut&);

    void print(std::ostream&o=ExEnv::out0()) const;

    void two_body_energy(double &ec, double &ex);

    int value_implemented() const;
    int gradient_implemented() const;

  protected:
    void ao_fock(double accuracy);
    void two_body_deriv(double*);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/scf/osshftmpl.h�����������������������������������������������������0000644�0013352�0000144�00000011232�07452522325�020751� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������
namespace sc {

class LocalOSSContribution {
  private:
    double * const gmat;
    double * const gmata;
    double * const gmatb;

    double * const pmat;
    double * const pmata;
    double * const pmatb;
  public:
    LocalOSSContribution(double *g, double *p, double *ga, double *pa,
                         double *gb, double *pb) :
      gmat(g), gmata(ga), gmatb(gb), pmat(p), pmata(pa), pmatb(pb) {}
    ~LocalOSSContribution() {}

    void set_bound(double,double) {}

    inline void cont1(int ij, int kl, double val) {
      gmat[ij] += val*pmat[kl];
      gmat[kl] += val*pmat[ij];
    }
    
    inline void cont2(int ij, int kl, double val) {
      val *= 0.25;
      gmat[ij] -= val*pmat[kl];
      gmat[kl] -= val*pmat[ij];

      gmata[ij] += val*pmata[kl];
      gmata[kl] += val*pmata[ij];

      gmatb[ij] += val*pmatb[kl];
      gmatb[kl] += val*pmatb[ij];

      val *= -3.0;
      gmatb[ij] += val*pmata[kl];
      gmatb[kl] += val*pmata[ij];

      gmata[ij] += val*pmatb[kl];
      gmata[kl] += val*pmatb[ij];
    }
    
    inline void cont3(int ij, int kl, double val) {
      val *= 0.5;
      gmat[ij] -= val*pmat[kl];
      gmat[kl] -= val*pmat[ij];

      gmata[ij] += val*pmata[kl];
      gmata[kl] += val*pmata[ij];

      gmatb[ij] += val*pmatb[kl];
      gmatb[kl] += val*pmatb[ij];

      val *= -3.0;
      gmata[ij] += val*pmatb[kl];
      gmata[kl] += val*pmatb[ij];

      gmatb[ij] += val*pmata[kl];
      gmatb[kl] += val*pmata[ij];
    }
    
    inline void cont4(int ij, int kl, double val) {
      gmat[ij] += 0.75*val*pmat[kl];
      gmat[kl] += 0.75*val*pmat[ij];

      gmata[ij] += 0.25*val*pmata[kl];
      gmata[kl] += 0.25*val*pmata[ij];

      gmatb[ij] += 0.25*val*pmatb[kl];
      gmatb[kl] += 0.25*val*pmatb[ij];

      gmata[ij] -= 0.75*val*pmatb[kl];
      gmata[kl] -= 0.75*val*pmatb[ij];

      gmatb[ij] -= 0.75*val*pmata[kl];
      gmatb[kl] -= 0.75*val*pmata[ij];
    }
    
    inline void cont5(int ij, int kl, double val) {
      val *= 0.5;
      gmat[ij] += val*pmat[kl];
      gmat[kl] += val*pmat[ij];

      gmata[ij] += val*pmata[kl];
      gmata[kl] += val*pmata[ij];

      gmatb[ij] += val*pmatb[kl];
      gmatb[kl] += val*pmatb[ij];

      val *= -3.0;
      gmata[ij] += val*pmatb[kl];
      gmata[kl] += val*pmatb[ij];

      gmatb[ij] += val*pmata[kl];
      gmatb[kl] += val*pmata[ij];
    }
};

class LocalOSSEnergyContribution {
  private:
    double * const pmat;
    double * const pmata;
    double * const pmatb;

  public:
    double ec;
    double ex;

    void set_bound(double,double) {};
    
    LocalOSSEnergyContribution(double *p, double *pa, double *pb) :
      pmat(p), pmata(pa), pmatb(pb) {
      ec=ex=0;
    }
    ~LocalOSSEnergyContribution() {}

    inline void cont1(int ij, int kl, double val) {
      ec += val*pmat[ij]*pmat[kl];
    }
    
    inline void cont2(int ij, int kl, double val) {
      ex -= 0.25*val*(pmat[ij]*pmat[kl] + pmata[ij]*pmata[kl] +
                      pmatb[ij]*pmatb[kl]);
      ex += 0.75*val*(pmata[ij]*pmatb[kl] + pmatb[ij]*pmata[kl]);
    }
    
    inline void cont3(int ij, int kl, double val) {
      ex -= 0.5*val*(pmat[ij]*pmat[kl] + pmata[ij]*pmata[kl] +
                      pmatb[ij]*pmatb[kl]);
      ex += 1.5*val*(pmata[ij]*pmatb[kl] + pmatb[ij]*pmata[kl]);
    }
    
    inline void cont4(int ij, int kl, double val) {
      ec += val*pmat[ij]*pmat[kl];
      ex -= 0.25*val*(pmat[ij]*pmat[kl] + pmata[ij]*pmata[kl] +
                      pmatb[ij]*pmatb[kl]);
      ex += 0.75*val*(pmata[ij]*pmatb[kl] + pmatb[ij]*pmata[kl]);
    }
    
    inline void cont5(int ij, int kl, double val) {
      ec += val*pmat[ij]*pmat[kl];
      ex -= 0.5*val*(pmat[ij]*pmat[kl] + pmata[ij]*pmata[kl] +
                      pmatb[ij]*pmatb[kl]);
      ex += 1.5*val*(pmata[ij]*pmatb[kl] + pmatb[ij]*pmata[kl]);
    }
};

class LocalOSSGradContribution {
  private:
    double * const pmat;
    double * const pmata;
    double * const pmatb;

  public:
    LocalOSSGradContribution(double *p, double *pa, double *pb) :
      pmat(p), pmata(pa), pmatb(pb) {}
    ~LocalOSSGradContribution() {}

    inline double cont1(int ij, int kl) {
      return pmat[ij]*pmat[kl] +
        0.5*(pmata[ij]*pmat[kl] + pmat[ij]*pmata[kl] +
             pmatb[ij]*pmat[kl] + pmat[ij]*pmatb[kl]) +
        0.25*(pmata[ij]*pmata[kl] + pmatb[ij]*pmatb[kl] +
              pmata[ij]*pmatb[kl] + pmatb[ij]*pmata[kl]);
    }

    inline double cont2(int ij, int kl) {
      return pmat[ij]*pmat[kl] +
        0.5*(pmata[ij]*pmat[kl] + pmat[ij]*pmata[kl] +
             pmatb[ij]*pmat[kl] + pmat[ij]*pmatb[kl] +
             pmata[ij]*pmata[kl] + pmatb[ij]*pmatb[kl] -
             pmata[ij]*pmatb[kl] - pmatb[ij]*pmata[kl]);
    }
};

}

����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/scf/ossscf.cc�������������������������������������������������������0000644�0013352�0000144�00000046261�07452522325�020402� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// ossscf.cc --- implementation of the open shell singlet SCF class
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 
#include 
#include 

#include 
#include 
#include 

#include 

#include 

#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

///////////////////////////////////////////////////////////////////////////
// OSSSCF

static ClassDesc OSSSCF_cd(
  typeid(OSSSCF),"OSSSCF",1,"public SCF",
  0, 0, 0);

OSSSCF::OSSSCF(StateIn& s) :
  SavableState(s),
  SCF(s),
  cl_fock_(this),
  op_focka_(this),
  op_fockb_(this)
{
  cl_fock_.result_noupdate() =
    basis_matrixkit()->symmmatrix(so_dimension());
  cl_fock_.restore_state(s);
  cl_fock_.result_noupdate().restore(s);
  
  op_focka_.result_noupdate() =
    basis_matrixkit()->symmmatrix(so_dimension());
  op_focka_.restore_state(s);
  op_focka_.result_noupdate().restore(s);
  
  op_fockb_.result_noupdate() =
    basis_matrixkit()->symmmatrix(so_dimension());
  op_fockb_.restore_state(s);
  op_fockb_.result_noupdate().restore(s);
  
  s.get(user_occupations_);
  s.get(tndocc_);
  s.get(nirrep_);
  s.get(ndocc_);
  s.get(osa_);
  s.get(osb_);

  // now take care of memory stuff
  init_mem(6);
}

OSSSCF::OSSSCF(const Ref& keyval) :
  SCF(keyval),
  cl_fock_(this),
  op_focka_(this),
  op_fockb_(this)
{
  cl_fock_.compute()=0;
  cl_fock_.computed()=0;
  
  op_focka_.compute()=0;
  op_focka_.computed()=0;
  
  op_fockb_.compute()=0;
  op_fockb_.computed()=0;
  
  // calculate the total nuclear charge
  double Znuc=molecule()->nuclear_charge();

  // check to see if this is to be a charged molecule
  double charge = keyval->doublevalue("total_charge");
  int nelectrons = (int)(Znuc-charge+1.0e-4);

  // figure out how many doubly occupied shells there are
  if (keyval->exists("ndocc")) {
    tndocc_ = keyval->intvalue("ndocc");
  } else {
    tndocc_ = (nelectrons-2)/2;
    if ((nelectrons-2)%2) {
      ExEnv::err0() << endl << indent
           << "OSSSCF::init: Warning, there's a leftover electron.\n"
           << incindent
           << indent << "total_charge = " << charge << endl
           << indent << "total nuclear charge = " << Znuc << endl
           << indent << "ndocc_ = " << tndocc_ << endl << decindent;
    }
  }

  ExEnv::out0() << endl << indent << "OSSSCF::init: total charge = "
       << Znuc-2*tndocc_-2 << endl << endl;

  nirrep_ = molecule()->point_group()->char_table().ncomp();

  if (nirrep_==1) {
    ExEnv::err0() << indent << "OSSSCF::init: cannot do C1 symmetry\n";
    abort();
  }

  osa_=-1;
  osb_=-1;
  
  ndocc_ = read_occ(keyval, "docc", nirrep_);
  int *nsocc = read_occ(keyval, "socc", nirrep_);
  if (ndocc_ && nsocc) {
    user_occupations_=1;
    for (int i=0; i < nirrep_; i++) {
      int nsi = nsocc[i];
      if (nsi && osa_<0)
        osa_=i;
      else if (nsi && osb_<0)
        osb_=i;
      else if (nsi) {
        ExEnv::err0() << indent << "OSSSCF::init: too many open shells\n";
        abort();
      }
    }
    delete[] nsocc;
  }
  else if (ndocc_ && !nsocc || !ndocc_ && nsocc) {
    ExEnv::outn() << "ERROR: OSSSCF: only one of docc and socc specified: "
                 << "give both or none" << endl;
    abort();
  }
  else {
    ndocc_=0;
    user_occupations_=0;
    set_occupations(0);
  }

  int i;
  ExEnv::out0() << indent << "docc = [";
  for (i=0; i < nirrep_; i++)
    ExEnv::out0() << " " << ndocc_[i];
  ExEnv::out0() << " ]\n";

  ExEnv::out0() << indent << "socc = [";
  for (i=0; i < nirrep_; i++)
    ExEnv::out0() << " " << (i==osa_ || i==osb_) ? 1 : 0;
  ExEnv::out0() << " ]\n";

  // check to see if this was done in SCF(keyval)
  if (!keyval->exists("maxiter"))
    maxiter_ = 200;

  if (!keyval->exists("level_shift"))
    level_shift_ = 0.25;

  // now take care of memory stuff
  init_mem(6);
}

OSSSCF::~OSSSCF()
{
  if (ndocc_) {
    delete[] ndocc_;
    ndocc_=0;
  }
}

void
OSSSCF::save_data_state(StateOut& s)
{
  SCF::save_data_state(s);
  
  cl_fock_.save_data_state(s);
  cl_fock_.result_noupdate().save(s);
  
  op_focka_.save_data_state(s);
  op_focka_.result_noupdate().save(s);
  
  op_fockb_.save_data_state(s);
  op_fockb_.result_noupdate().save(s);
  
  s.put(user_occupations_);
  s.put(tndocc_);
  s.put(nirrep_);
  s.put(ndocc_,nirrep_);
  s.put(osa_);
  s.put(osb_);
}

double
OSSSCF::occupation(int ir, int i)
{
  if (i < ndocc_[ir])
    return 2.0;
  else if ((ir==osa_ || ir==osb_) && (i == ndocc_[ir]))
    return 1.0;
  return 0.0;
}

double
OSSSCF::alpha_occupation(int ir, int i)
{
  if (i < ndocc_[ir] || (ir==osa_ && i==ndocc_[ir]))
    return 1.0;
  return 0.0;
}

double
OSSSCF::beta_occupation(int ir, int i)
{
  if (i < ndocc_[ir] || (ir==osb_ && i==ndocc_[ir]))
    return 1.0;
  return 0.0;
}

int
OSSSCF::n_fock_matrices() const
{
  return 3;
}

RefSymmSCMatrix
OSSSCF::fock(int n)
{
  if (n > 2) {
    ExEnv::err0() << indent
         << "OSSSCF::fock: there are only three fock matrices, "
         << scprintf("but fock(%d) was requested\n", n);
    abort();
  }

  if (n==0)
    return cl_fock_.result();
  else if (n==1)
    return op_focka_.result();
  else
    return op_fockb_.result();
}

int
OSSSCF::spin_polarized()
{
  return 1;
}

void
OSSSCF::print(ostream&o) const
{
  int i;
  
  SCF::print(o);
  o << indent << "OSSSCF Parameters:\n" << incindent
    << indent << "ndocc = " << tndocc_ << endl
    << indent << "docc = [";
  for (i=0; i < nirrep_; i++)
    o << " " << ndocc_[i];
  o << " ]" << endl;

  o << indent << "socc = [";
  for (i=0; i < nirrep_; i++)
    o << " " << (i==osa_ || i==osb_) ? 1 : 0;
  o << " ]" << endl << decindent << endl;
}

//////////////////////////////////////////////////////////////////////////////

void
OSSSCF::set_occupations(const RefDiagSCMatrix& ev)
{
  if (user_occupations_)
    return;
  
  int i,j;
  
  RefDiagSCMatrix evals;
  
  if (ev.null()) {
    initial_vector(0);
    evals = eigenvalues_.result_noupdate();
  }
  else
    evals = ev;

  // first convert evals to something we can deal with easily
  BlockedDiagSCMatrix *evalsb = require_dynamic_cast(evals,
                                                 "OSSSCF::set_occupations");
  
  double **vals = new double*[nirrep_];
  for (i=0; i < nirrep_; i++) {
    int nf=oso_dimension()->blocks()->size(i);
    if (nf) {
      vals[i] = new double[nf];
      evalsb->block(i)->convert(vals[i]);
    } else {
      vals[i] = 0;
    }
  }

  // now loop to find the tndocc_ lowest eigenvalues and populate those
  // MO's
  int *newdocc = new int[nirrep_];
  memset(newdocc,0,sizeof(int)*nirrep_);

  for (i=0; i < tndocc_; i++) {
    // find lowest eigenvalue
    int lir=0,ln=0;
    double lowest=999999999;

    for (int ir=0; ir < nirrep_; ir++) {
      int nf=oso_dimension()->blocks()->size(ir);
      if (!nf)
        continue;
      for (j=0; j < nf; j++) {
        if (vals[ir][j] < lowest) {
          lowest=vals[ir][j];
          lir=ir;
          ln=j;
        }
      }
    }
    vals[lir][ln]=999999999;
    newdocc[lir]++;
  }

  int osa=-1, osb=-1;
  
  for (i=0; i < 2; i++) {
    // find lowest eigenvalue
    int lir=0,ln=0;
    double lowest=999999999;

    for (int ir=0; ir < nirrep_; ir++) {
      int nf=oso_dimension()->blocks()->size(ir);
      if (!nf)
        continue;
      for (j=0; j < nf; j++) {
        if (vals[ir][j] < lowest) {
          lowest=vals[ir][j];
          lir=ir;
          ln=j;
        }
      }
    }
    vals[lir][ln]=999999999;

    if (!i) {
      osa=lir;
    } else {
      if (lir==osa) {
        i--;
        continue;
      }
      osb=lir;
    }
  }

  // get rid of vals
  for (i=0; i < nirrep_; i++)
    if (vals[i])
      delete[] vals[i];
  delete[] vals;

  if (!ndocc_) {
    ndocc_=newdocc;
    osa_=osa;
    osb_=osb;
  } else {
    // test to see if newocc is different from ndocc_
    for (i=0; i < nirrep_; i++) {
      if (ndocc_[i] != newdocc[i]) {
        ExEnv::err0() << indent << "OSSSCF::set_occupations:  WARNING!!!!\n"
             << incindent << indent
             << scprintf("occupations for irrep %d have changed\n", i+1)
             << indent
             << scprintf("ndocc was %d, changed to %d", ndocc_[i], newdocc[i])
             << endl << decindent;
      }
      if ((osa != osa_ && osa != osb_) || (osb != osb_ && osb != osa_)) {
        ExEnv::err0() << indent << "OSSSCF::set_occupations:  WARNING!!!!\n"
             << incindent << indent
             << "open shell occupations have changed"
             << endl << decindent;
        osa_=osa;
        osb_=osb;
        reset_density();
      }
    }

    memcpy(ndocc_,newdocc,sizeof(int)*nirrep_);
    
    delete[] newdocc;
  }
}

void
OSSSCF::symmetry_changed()
{
  SCF::symmetry_changed();
  cl_fock_.result_noupdate()=0;
  op_focka_.result_noupdate()=0;
  op_fockb_.result_noupdate()=0;
  nirrep_ = molecule()->point_group()->char_table().ncomp();
  set_occupations(0);
}

//////////////////////////////////////////////////////////////////////////////
//
// scf things
//

void
OSSSCF::init_vector()
{
  init_threads();

  // allocate storage for other temp matrices
  cl_dens_ = hcore_.clone();
  cl_dens_.assign(0.0);
  
  cl_dens_diff_ = hcore_.clone();
  cl_dens_diff_.assign(0.0);

  op_densa_ = hcore_.clone();
  op_densa_.assign(0.0);
  
  op_densa_diff_ = hcore_.clone();
  op_densa_diff_.assign(0.0);

  op_densb_ = hcore_.clone();
  op_densb_.assign(0.0);
  
  op_densb_diff_ = hcore_.clone();
  op_densb_diff_.assign(0.0);

  // gmat is in AO basis
  cl_gmat_ = basis()->matrixkit()->symmmatrix(basis()->basisdim());
  cl_gmat_.assign(0.0);

  op_gmata_ = cl_gmat_.clone();
  op_gmata_.assign(0.0);

  op_gmatb_ = cl_gmat_.clone();
  op_gmatb_.assign(0.0);

  // test to see if we need a guess vector.
  if (cl_fock_.result_noupdate().null()) {
    cl_fock_ = hcore_.clone();
    cl_fock_.result_noupdate().assign(0.0);
    op_focka_ = hcore_.clone();
    op_focka_.result_noupdate().assign(0.0);
    op_fockb_ = hcore_.clone();
    op_fockb_.result_noupdate().assign(0.0);
  }

  // set up trial vector
  initial_vector(1);

  oso_scf_vector_ = oso_eigenvectors_.result_noupdate();
}

void
OSSSCF::done_vector()
{
  done_threads();
  
  cl_gmat_ = 0;
  cl_dens_ = 0;
  cl_dens_diff_ = 0;
  op_gmata_ = 0;
  op_densa_ = 0;
  op_densa_diff_ = 0;
  op_gmatb_ = 0;
  op_densb_ = 0;
  op_densb_diff_ = 0;

  oso_scf_vector_ = 0;
}

RefSymmSCMatrix
OSSSCF::density()
{
  if (!density_.computed()) {
    RefSymmSCMatrix dens(so_dimension(), basis_matrixkit());
    RefSymmSCMatrix dens1(so_dimension(), basis_matrixkit());
    so_density(dens, 2.0);
    dens.scale(2.0);

    so_density(dens1, 1.0);
    dens.accumulate(dens1);
    dens1=0;
    
    density_ = dens;
    // only flag the density as computed if the calc is converged
    if (!value_needed()) density_.computed() = 1;
  }

  return density_.result_noupdate();
}

RefSymmSCMatrix
OSSSCF::alpha_density()
{
  RefSymmSCMatrix dens1(so_dimension(), basis_matrixkit());
  RefSymmSCMatrix dens2(so_dimension(), basis_matrixkit());

  so_density(dens1, 2.0);
  so_density(dens2, 1.0);
  dynamic_cast(dens2.pointer())->block(osb_)->assign(0.0);

  dens1.accumulate(dens2);
  dens2=0;

  return dens1;
}

RefSymmSCMatrix
OSSSCF::beta_density()
{
  RefSymmSCMatrix dens1(so_dimension(), basis_matrixkit());
  RefSymmSCMatrix dens2(so_dimension(), basis_matrixkit());

  so_density(dens1, 2.0);
  so_density(dens2, 1.0);
  dynamic_cast(dens2.pointer())->block(osa_)->assign(0.0);

  dens1.accumulate(dens2);
  dens2=0;

  return dens1;
}

void
OSSSCF::reset_density()
{
  cl_gmat_.assign(0.0);
  cl_dens_diff_.assign(cl_dens_);

  op_gmata_.assign(0.0);
  op_densa_diff_.assign(op_densa_);

  op_gmatb_.assign(0.0);
  op_densb_diff_.assign(op_densb_);
}

double
OSSSCF::new_density()
{
  // copy current density into density diff and scale by -1.  later we'll
  // add the new density to this to get the density difference.
  cl_dens_diff_.assign(cl_dens_);
  cl_dens_diff_.scale(-1.0);

  op_densa_diff_.assign(op_densa_);
  op_densa_diff_.scale(-1.0);

  op_densb_diff_.assign(op_densb_);
  op_densb_diff_.scale(-1.0);

  so_density(cl_dens_, 2.0);
  cl_dens_.scale(2.0);

  so_density(op_densa_, 1.0);

  cl_dens_.accumulate(op_densa_);

  op_densb_.assign(op_densa_);
  dynamic_cast(op_densa_.pointer())->block(osb_)->assign(0.0);
  dynamic_cast(op_densb_.pointer())->block(osa_)->assign(0.0);
  
  cl_dens_diff_.accumulate(cl_dens_);
  op_densa_diff_.accumulate(op_densa_);
  op_densb_diff_.accumulate(op_densb_);

  Ref sp(new SCElementScalarProduct);
  cl_dens_diff_.element_op(sp.pointer(), cl_dens_diff_);
  
  double delta = sp->result();
  delta = sqrt(delta/i_offset(cl_dens_diff_.n()));

  return delta;
}

double
OSSSCF::scf_energy()
{
  RefSymmSCMatrix t = cl_fock_.result_noupdate().copy();
  t.accumulate(hcore_);

  RefSymmSCMatrix ga = op_focka_.result_noupdate().copy();
  ga.scale(-1.0);
  ga.accumulate(cl_fock_.result_noupdate());
  
  RefSymmSCMatrix gb = op_fockb_.result_noupdate().copy();
  gb.scale(-1.0);
  gb.accumulate(cl_fock_.result_noupdate());
  
  SCFEnergy *eop = new SCFEnergy;
  eop->reference();
  Ref op = eop;
  t.element_op(op, cl_dens_);

  double cl_e = eop->result();
  
  eop->reset();
  ga.element_op(op, op_densa_);
  double opa_e = eop->result();

  eop->reset();
  gb.element_op(op, op_densb_);
  double opb_e = eop->result();

  op=0;
  eop->dereference();
  delete eop;

  return cl_e-opa_e-opb_e;
}

////////////////////////////////////////////////////////////////////////////
    
Ref
OSSSCF::extrap_data()
{
  RefSymmSCMatrix *m = new RefSymmSCMatrix[3];
  m[0] = cl_fock_.result_noupdate();
  m[1] = op_focka_.result_noupdate();
  m[2] = op_fockb_.result_noupdate();
  
  Ref data = new SymmSCMatrixNSCExtrapData(3, m);
  delete[] m;
  
  return data;
}

RefSymmSCMatrix
OSSSCF::effective_fock()
{
  // use fock() instead of cl_fock_ just in case this is called from
  // someplace outside SCF::compute_vector()
  RefSymmSCMatrix mofock(oso_dimension(), basis_matrixkit());
  mofock.assign(0.0);

  RefSymmSCMatrix mofocka(oso_dimension(), basis_matrixkit());
  mofocka.assign(0.0);
  
  RefSymmSCMatrix mofockb(oso_dimension(), basis_matrixkit());
  mofockb.assign(0.0);

  // use eigenvectors if oso_scf_vector_ is null
  RefSCMatrix vec;
  if (oso_scf_vector_.null()) {
    vec = eigenvectors();
  } else {
    vec = so_to_orthog_so().t() * oso_scf_vector_;
  }

  mofock.accumulate_transform(vec, fock(0),
                              SCMatrix::TransposeTransform);
  mofocka.accumulate_transform(vec, fock(1),
                               SCMatrix::TransposeTransform);
  mofockb.accumulate_transform(vec, fock(2),
                               SCMatrix::TransposeTransform);
  
  dynamic_cast(mofocka.pointer())->block(osb_)->assign(0.0);
  dynamic_cast(mofockb.pointer())->block(osa_)->assign(0.0);
  
  mofocka.accumulate(mofockb);
  mofockb=0;
  
  Ref op = new GSGeneralEffH(this);
  mofock.element_op(op, mofocka);

  return mofock;
}

/////////////////////////////////////////////////////////////////////////////

void
OSSSCF::init_gradient()
{
  // presumably the eigenvectors have already been computed by the time
  // we get here
  oso_scf_vector_ = oso_eigenvectors_.result_noupdate();
}

void
OSSSCF::done_gradient()
{
  cl_dens_=0;
  op_densa_=0;
  op_densb_=0;
  oso_scf_vector_ = 0;
}

/////////////////////////////////////////////////////////////////////////////

// MO lagrangian
//       c    o   v
//  c  |2*FC|2*FC|0|
//     -------------
//  o  |2*FC| FO |0|
//     -------------
//  v  | 0  |  0 |0|
//
RefSymmSCMatrix
OSSSCF::lagrangian()
{
  RefSCMatrix vec = so_to_orthog_so().t() * oso_scf_vector_;

  RefSymmSCMatrix mofock(oso_dimension(), basis_matrixkit());
  mofock.assign(0.0);
  mofock.accumulate_transform(vec, cl_fock_.result_noupdate(),
                              SCMatrix::TransposeTransform);

  RefSymmSCMatrix mofocka(oso_dimension(), basis_matrixkit());
  mofocka.assign(0.0);
  mofocka.accumulate_transform(vec, op_focka_.result_noupdate(),
                               SCMatrix::TransposeTransform);
  
  RefSymmSCMatrix mofockb(oso_dimension(), basis_matrixkit());
  mofockb.assign(0.0);
  mofockb.accumulate_transform(vec, op_fockb_.result_noupdate(),
                               SCMatrix::TransposeTransform);
  
  dynamic_cast(mofocka.pointer())->block(osb_)->assign(0.0);
  dynamic_cast(mofockb.pointer())->block(osa_)->assign(0.0);
  
  mofocka.accumulate(mofockb);
  mofockb=0;
  
  mofock.scale(2.0);
  
  Ref op = new MOLagrangian(this);
  mofock.element_op(op, mofocka);
  mofocka=0;

  // transform MO lagrangian to SO basis
  RefSymmSCMatrix so_lag(so_dimension(), basis_matrixkit());
  so_lag.assign(0.0);
  so_lag.accumulate_transform(vec, mofock);
  
  // and then from SO to AO
  Ref pl = integral()->petite_list();
  RefSymmSCMatrix ao_lag = pl->to_AO_basis(so_lag);

  ao_lag.scale(-1.0);

  return ao_lag;
}

RefSymmSCMatrix
OSSSCF::gradient_density()
{
  cl_dens_ = basis_matrixkit()->symmmatrix(so_dimension());
  op_densa_ = cl_dens_.clone();
  op_densb_ = cl_dens_.clone();
  
  so_density(cl_dens_, 2.0);
  cl_dens_.scale(2.0);
  
  so_density(op_densa_, 1.0);
  op_densb_.assign(op_densa_);

  dynamic_cast(op_densa_.pointer())->block(osb_)->assign(0.0);
  dynamic_cast(op_densb_.pointer())->block(osa_)->assign(0.0);
  
  Ref pl = integral()->petite_list(basis());
  
  cl_dens_ = pl->to_AO_basis(cl_dens_);
  op_densa_ = pl->to_AO_basis(op_densa_);
  op_densb_ = pl->to_AO_basis(op_densb_);

  RefSymmSCMatrix tdens = cl_dens_.copy();
  tdens.accumulate(op_densa_);
  tdens.accumulate(op_densb_);

  op_densa_.scale(2.0);
  op_densb_.scale(2.0);
  
  return tdens;
}

/////////////////////////////////////////////////////////////////////////////

void
OSSSCF::init_hessian()
{
}

void
OSSSCF::done_hessian()
{
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/scf/ossscf.h��������������������������������������������������������0000644�0013352�0000144�00000006014�07452522325�020234� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// ossscf.h --- definition of the open shell singlet SCF class
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_scf_ossscf_h
#define _chemistry_qc_scf_ossscf_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

namespace sc {

// //////////////////////////////////////////////////////////////////////////

class OSSSCF: public SCF {
 protected:
    int user_occupations_;
    int tndocc_;
    int nirrep_;
    int *ndocc_;
    int osa_;
    int osb_;

    ResultRefSymmSCMatrix cl_fock_;
    ResultRefSymmSCMatrix op_focka_;
    ResultRefSymmSCMatrix op_fockb_;

  public:
    OSSSCF(StateIn&);
    OSSSCF(const Ref&);
    ~OSSSCF();

    void save_data_state(StateOut&);

    void print(std::ostream&o=ExEnv::out0()) const;

    double occupation(int ir, int vectornum);
    double alpha_occupation(int irrep, int vectornum);
    double beta_occupation(int irrep, int vectornum);

    int n_fock_matrices() const;
    RefSymmSCMatrix fock(int);
    RefSymmSCMatrix effective_fock();
    RefSymmSCMatrix density();
    RefSymmSCMatrix alpha_density();
    RefSymmSCMatrix beta_density();

    void symmetry_changed();
    
    int spin_polarized();

  protected:
    // these are temporary data, so they should not be checkpointed
    RefSymmSCMatrix cl_dens_;
    RefSymmSCMatrix cl_dens_diff_;
    RefSymmSCMatrix cl_gmat_;
    RefSymmSCMatrix op_densa_;
    RefSymmSCMatrix op_densa_diff_;
    RefSymmSCMatrix op_gmata_;
    RefSymmSCMatrix op_densb_;
    RefSymmSCMatrix op_densb_diff_;
    RefSymmSCMatrix op_gmatb_;

    RefSymmSCMatrix cl_hcore_;
    
    void set_occupations(const RefDiagSCMatrix& evals);

    // scf things
    void init_vector();
    void done_vector();
    void reset_density();
    double new_density();
    double scf_energy();

    Ref extrap_data();
    
    // gradient things
    void init_gradient();
    void done_gradient();

    RefSymmSCMatrix lagrangian();
    RefSymmSCMatrix gradient_density();

    // hessian things
    void init_hessian();
    void done_hessian();
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/scf/scf.cc����������������������������������������������������������0000644�0013352�0000144�00000050626�10303653635�017653� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// scf.cc --- implementation of the SCF abstract base class
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#include 
#include 
#include 

#include 
#include 
#include 

#include 
#include 
#include 
#include 

#include 

#include 
#include 

using namespace std;
using namespace sc;

///////////////////////////////////////////////////////////////////////////
// SCF

static ClassDesc SCF_cd(
  typeid(SCF),"SCF",6,"public OneBodyWavefunction",
  0, 0, 0);

SCF::SCF(StateIn& s) :
  SavableState(s),
  OneBodyWavefunction(s)
{
  need_vec_ = 1;
  compute_guess_ = 0;

  s.get(maxiter_,"maxiter");
  s.get(dens_reset_freq_);
  s.get(reset_occ_);
  s.get(local_dens_);
  if (s.version(::class_desc()) >= 3) {
    double dstorage;
    s.get(dstorage);
    storage_ = size_t(dstorage);
  }
  else {
    unsigned int istorage;
    s.get(istorage);
    storage_ = istorage;
  }
  if (s.version(::class_desc()) >= 2) {
    s.get(print_all_evals_);
    s.get(print_occ_evals_);
  }
  else {
    print_all_evals_ = 0;
    print_occ_evals_ = 0;
  }
  s.get(level_shift_);
  if (s.version(::class_desc()) >= 5) {
    s.get(keep_guess_wfn_);
    guess_wfn_ << SavableState::restore_state(s);
  }
  else keep_guess_wfn_ = 0;
  if (s.version(::class_desc()) >= 6) {
    s.get(always_use_guess_wfn_);
  }
  else always_use_guess_wfn_ = 0;

  extrap_ << SavableState::restore_state(s);
  accumdih_ << SavableState::restore_state(s);
  accumddh_ << SavableState::restore_state(s);

  scf_grp_ = basis()->matrixkit()->messagegrp();
  threadgrp_ = ThreadGrp::get_default_threadgrp();
}

SCF::SCF(const Ref& keyval) :
  OneBodyWavefunction(keyval),
  need_vec_(1),
  compute_guess_(0),
  maxiter_(100),
  dens_reset_freq_(10),
  reset_occ_(0),
  local_dens_(1),
  storage_(0),
  level_shift_(0)
{
  if (keyval->exists("maxiter"))
    maxiter_ = keyval->intvalue("maxiter");

  if (keyval->exists("density_reset_frequency"))
    dens_reset_freq_ = keyval->intvalue("density_reset_frequency");

  if (keyval->exists("reset_occupations"))
    reset_occ_ = keyval->booleanvalue("reset_occupations");

  if (keyval->exists("level_shift"))
    level_shift_ = keyval->doublevalue("level_shift");

  extrap_ << keyval->describedclassvalue("extrap");
  if (extrap_.null())
    extrap_ = new DIIS;

  accumdih_ << keyval->describedclassvalue("accumdih");
  if (accumdih_.null())
    accumdih_ = new AccumHNull;
  
  accumddh_ << keyval->describedclassvalue("accumddh");
  if (accumddh_.null())
    accumddh_ = new AccumHNull;
  
  KeyValValuesize defaultmem(DEFAULT_SC_MEMORY);
  storage_ = keyval->sizevalue("memory",defaultmem);
  
  if (keyval->exists("local_density"))
    local_dens_ = keyval->booleanvalue("local_density");
    
  print_all_evals_ = keyval->booleanvalue("print_evals");
  print_occ_evals_ = keyval->booleanvalue("print_occupied_evals");
  
  scf_grp_ = basis()->matrixkit()->messagegrp();
  threadgrp_ = ThreadGrp::get_default_threadgrp();
  
  keep_guess_wfn_ = keyval->booleanvalue("keep_guess_wavefunction");

  always_use_guess_wfn_
    = keyval->booleanvalue("always_use_guess_wavefunction");

  // first see if guess_wavefunction is a wavefunction, then check to
  // see if it's a string.
  if (keyval->exists("guess_wavefunction")) {
    ExEnv::out0() << incindent << incindent;
    guess_wfn_ << keyval->describedclassvalue("guess_wavefunction");
    compute_guess_=1;
    if (guess_wfn_.null()) {
      compute_guess_=0;
      char *path = keyval->pcharvalue("guess_wavefunction");
      struct stat sb;
      if (path && stat(path, &sb)==0 && sb.st_size) {
        BcastStateInBin s(scf_grp_, path);

        // reset the default matrixkit so that the matrices in the guess
        // wavefunction will match those in this wavefunction
        Ref oldkit = SCMatrixKit::default_matrixkit();
        SCMatrixKit::set_default_matrixkit(basis()->matrixkit());

        guess_wfn_ << SavableState::restore_state(s);

        // go back to the original default matrixkit
        SCMatrixKit::set_default_matrixkit(oldkit);
        delete[] path;
      }
    }
    ExEnv::out0() << decindent << decindent;
  }
}

SCF::~SCF()
{
}

void
SCF::save_data_state(StateOut& s)
{
  OneBodyWavefunction::save_data_state(s);
  s.put(maxiter_);
  s.put(dens_reset_freq_);
  s.put(reset_occ_);
  s.put(local_dens_);
  double dstorage = storage_;
  s.put(dstorage);
  s.put(print_all_evals_);
  s.put(print_occ_evals_);
  s.put(level_shift_);
  s.put(keep_guess_wfn_);
  SavableState::save_state(guess_wfn_.pointer(),s);
  s.put(always_use_guess_wfn_);
  SavableState::save_state(extrap_.pointer(),s);
  SavableState::save_state(accumdih_.pointer(),s);
  SavableState::save_state(accumddh_.pointer(),s);
}

RefSCMatrix
SCF::oso_eigenvectors()
{
  return oso_eigenvectors_.result();
}

RefDiagSCMatrix
SCF::eigenvalues()
{
  return eigenvalues_.result();
}

int
SCF::spin_unrestricted()
{
  return 0;
}

void
SCF::symmetry_changed()
{
  OneBodyWavefunction::symmetry_changed();
  if (guess_wfn_.nonnull()) {
    guess_wfn_->symmetry_changed();
  }
}

void
SCF::print(ostream&o) const
{
  OneBodyWavefunction::print(o);
  o << indent << "SCF Parameters:\n" << incindent
    << indent << "maxiter = " << maxiter_ << endl
    << indent << "density_reset_frequency = " << dens_reset_freq_ << endl
    << indent << scprintf("level_shift = %f\n",level_shift_) 
    << decindent << endl;
}

//////////////////////////////////////////////////////////////////////////////

void
SCF::compute()
{
  local_ = (dynamic_cast(basis()->matrixkit().pointer()) ||
            dynamic_cast(basis()->matrixkit().pointer())) ? 1:0;
  
  const double hess_to_grad_acc = 1.0/100.0;
  if (hessian_needed())
    set_desired_gradient_accuracy(desired_hessian_accuracy()*hess_to_grad_acc);

  const double grad_to_val_acc = 1.0/100.0;
  if (gradient_needed())
    set_desired_value_accuracy(desired_gradient_accuracy()*grad_to_val_acc);

  double delta;
  if (value_needed()) {
    ExEnv::out0() << endl << indent
         << scprintf("SCF::compute: energy accuracy = %10.7e\n",
                     desired_value_accuracy())
         << endl;

    // calculate the nuclear repulsion energy
    double nucrep = nuclear_repulsion_energy();
    ExEnv::out0() << indent
                  << scprintf("nuclear repulsion energy = %15.10f", nucrep)
                  << endl << endl;

    double eelec;
    delta = compute_vector(eelec,nucrep);
      
    double eother = 0.0;
    if (accumddh_.nonnull()) eother = accumddh_->e();
    ExEnv::out0() << endl << indent
         << scprintf("total scf energy = %15.10f", eelec+eother+nucrep)
         << endl;

    set_energy(eelec+eother+nucrep);
    set_actual_value_accuracy(delta);
  }
  else {
    delta = actual_value_accuracy();
  }

  if (gradient_needed()) {
    RefSCVector gradient = matrixkit()->vector(moldim());

    ExEnv::out0() << endl << indent
         << scprintf("SCF::compute: gradient accuracy = %10.7e\n",
                     desired_gradient_accuracy())
         << endl;

    compute_gradient(gradient);
    print_natom_3(gradient,"Total Gradient:");
    set_gradient(gradient);

    set_actual_gradient_accuracy(delta/grad_to_val_acc);
  }
  
  if (hessian_needed()) {
    RefSymmSCMatrix hessian = matrixkit()->symmmatrix(moldim());
    
    ExEnv::out0() << endl << indent
         << scprintf("SCF::compute: hessian accuracy = %10.7e\n",
                     desired_hessian_accuracy())
         << endl;

    compute_hessian(hessian);
    set_hessian(hessian);

    set_actual_hessian_accuracy(delta/grad_to_val_acc/hess_to_grad_acc);
  }
}

//////////////////////////////////////////////////////////////////////////////

signed char *
SCF::init_pmax(double *pmat_data)
{
  double l2inv = 1.0/log(2.0);
  double tol = pow(2.0,-126.0);
  
  GaussianBasisSet& gbs = *basis().pointer();
  
  signed char * pmax = new signed char[i_offset(gbs.nshell())];

  int ish, jsh, ij;
  for (ish=ij=0; ish < gbs.nshell(); ish++) {
    int istart = gbs.shell_to_function(ish);
    int iend = istart + gbs(ish).nfunction();
    
    for (jsh=0; jsh <= ish; jsh++,ij++) {
      int jstart = gbs.shell_to_function(jsh);
      int jend = jstart + gbs(jsh).nfunction();
      
      double maxp=0, tmp;

      for (int i=istart; i < iend; i++) {
        int ijoff = i_offset(i) + jstart;
        for (int j=jstart; j < ((ish==jsh) ? i+1 : jend); j++,ijoff++)
          if ((tmp=fabs(pmat_data[ijoff])) > maxp)
            maxp=tmp;
      }

      if (maxp <= tol)
        maxp=tol;

      long power = long(ceil(log(maxp)*l2inv));
      if (power < SCHAR_MIN) pmax[ij] = SCHAR_MIN;
      else if (power > SCHAR_MAX) pmax[ij] = SCHAR_MAX;
      else pmax[ij] = (signed char) power;
    }
  }

  return pmax;
}

//////////////////////////////////////////////////////////////////////////////

RefSymmSCMatrix
SCF::get_local_data(const RefSymmSCMatrix& m, double*& p, Access access)
{
  RefSymmSCMatrix l = m;
  
  if (!dynamic_cast(l.pointer())
      && !dynamic_cast(l.pointer())) {
    Ref k = new ReplSCMatrixKit;
    l = k->symmmatrix(m.dim());
    l->convert(m);

    if (access == Accum)
      l->assign(0.0);
  } else if (scf_grp_->n() > 1 && access==Accum) {
    l = m.clone();
    l.assign(0.0);
  }

  if (dynamic_cast(l.pointer()))
    p = dynamic_cast(l.pointer())->get_data();
  else
    p = dynamic_cast(l.pointer())->get_data();

  return l;
}

//////////////////////////////////////////////////////////////////////////////

void
SCF::initial_vector(int needv)
{
  if (need_vec_) {
    if (always_use_guess_wfn_ || oso_eigenvectors_.result_noupdate().null()) {
      // if guess_wfn_ is non-null then try to get a guess vector from it.
      // First check that the same basis is used...if not, then project the
      // guess vector into the present basis.
      if (guess_wfn_.nonnull()) {
        if (basis()->equiv(guess_wfn_->basis())
            &&orthog_method() == guess_wfn_->orthog_method()
            &&oso_dimension()->equiv(guess_wfn_->oso_dimension().pointer())) {
          ExEnv::out0() << indent
               << "Using guess wavefunction as starting vector" << endl;

          // indent output of eigenvectors() call if there is any
          ExEnv::out0() << incindent << incindent;
          SCF *g = dynamic_cast(guess_wfn_.pointer());
          if (!g || compute_guess_) {
            oso_eigenvectors_ = guess_wfn_->oso_eigenvectors().copy();
            eigenvalues_ = guess_wfn_->eigenvalues().copy();
          } else {
            oso_eigenvectors_ = g->oso_eigenvectors_.result_noupdate().copy();
            eigenvalues_ = g->eigenvalues_.result_noupdate().copy();
          }
          ExEnv::out0() << decindent << decindent;
        } else {
          ExEnv::out0() << indent
               << "Projecting guess wavefunction into the present basis set"
               << endl;

          // indent output of projected_eigenvectors() call if there is any
          ExEnv::out0() << incindent << incindent;
          oso_eigenvectors_ = projected_eigenvectors(guess_wfn_);
          eigenvalues_ = projected_eigenvalues(guess_wfn_);
          ExEnv::out0() << decindent << decindent;
        }

        // we should only have to do this once, so free up memory used
        // for the old wavefunction, unless told otherwise
        if (!keep_guess_wfn_) guess_wfn_=0;

        ExEnv::out0() << endl;
      
      } else {
        ExEnv::out0() << indent << "Starting from core Hamiltonian guess\n"
             << endl;
        oso_eigenvectors_ = hcore_guess(eigenvalues_.result_noupdate());
      }
    } else {
      // this is just an old vector
    }
  }

  need_vec_=needv;
}

//////////////////////////////////////////////////////////////////////////////

void
SCF::init_mem(int nm)
{
  // if local_den_ is already 0, then that means it was set to zero by
  // the user.
  if (!local_dens_) {
    integral()->set_storage(storage_);
    return;
  }
  
  size_t nmem = i_offset(basis()->nbasis())*nm*sizeof(double);

  // if we're actually using local matrices, then there's no choice
  if (dynamic_cast(basis()->matrixkit().pointer())
      ||dynamic_cast(basis()->matrixkit().pointer())) {
    if (nmem > storage_)
      return;
  } else {
    if (nmem > storage_) {
      local_dens_=0;
      integral()->set_storage(storage_);
      return;
    }
  }

  integral()->set_storage(storage_-nmem);
}

/////////////////////////////////////////////////////////////////////////////

void
SCF::so_density(const RefSymmSCMatrix& d, double occ, int alp)
{
  int i,j,k;
  int me=scf_grp_->me();
  int nproc=scf_grp_->n();
  int uhf = spin_unrestricted();
  
  d->assign(0.0);
  
  RefSCMatrix oso_vector;
  if (alp || !uhf) {
    if (oso_scf_vector_.nonnull())
      oso_vector = oso_scf_vector_;
  }
  else {
    if (oso_scf_vector_beta_.nonnull())
      oso_vector = oso_scf_vector_beta_;
  }
      
  if (oso_vector.null()) {
    if (uhf) {
      if (alp)
        oso_vector = oso_alpha_eigenvectors();
      else
        oso_vector = oso_beta_eigenvectors();
    } else
      oso_vector = oso_eigenvectors();
  }

  if (debug_ > 1) oso_vector.print("ortho SO vector");

  RefSCMatrix vector = so_to_orthog_so().t() * oso_vector;
  oso_vector = 0;

  if (debug_ > 1) vector.print("SO vector");
  
  BlockedSCMatrix *bvec = require_dynamic_cast(
    vector, "SCF::so_density: blocked vector");

  BlockedSymmSCMatrix *bd = require_dynamic_cast(
    d, "SCF::so_density: blocked density");
  
  for (int ir=0; ir < oso_dimension()->blocks()->nblock(); ir++) {
    RefSCMatrix vir = bvec->block(ir);
    RefSymmSCMatrix dir = bd->block(ir);
    
    if (vir.null() || vir.ncol()==0)
      continue;
    
    int n_orthoSO = oso_dimension()->blocks()->size(ir);
    int n_SO = so_dimension()->blocks()->size(ir);
    
    // figure out which columns of the scf vector we'll need
    int col0 = -1, coln = -1;
    for (i=0; i < n_orthoSO; i++) {
      double occi;
      if (!uhf)
        occi = occupation(ir, i);
      else if (alp)
        occi = alpha_occupation(ir, i);
      else
        occi = beta_occupation(ir, i);

      if (fabs(occi-occ) < 1.0e-8) {
        if (col0 == -1)
          col0 = i;
        continue;
      } else if (col0 != -1) {
        coln = i-1;
        break;
      }
    }

    if (col0 == -1)
      continue;

    if (coln == -1)
      coln = n_orthoSO-1;
    
    if (local_ || local_dens_) {
      RefSymmSCMatrix ldir = dir;

      RefSCMatrix occbits; // holds the occupied bits of the scf vector

      // get local copies of vector and density matrix
      if (!local_) {
        Ref rk = new ReplSCMatrixKit;
        RefSCMatrix lvir = rk->matrix(vir.rowdim(), vir.coldim());
        lvir->convert(vir);
        occbits = lvir->get_subblock(0, n_SO-1, col0, coln);
        lvir = 0;

        ldir = rk->symmmatrix(dir.dim());
        ldir->convert(dir);

      } else {
        occbits = vir->get_subblock(0, n_SO-1, col0, coln);
      }
    
      double **c;
      double *dens;
      
      if (dynamic_cast(occbits.pointer()))
        c = dynamic_cast(occbits.pointer())->get_rows();
      else if (dynamic_cast(occbits.pointer()))
        c = dynamic_cast(occbits.pointer())->get_rows();
      else
        abort();

      if (dynamic_cast(ldir.pointer()))
        dens = dynamic_cast(ldir.pointer())->get_data();
      else if (dynamic_cast(ldir.pointer()))
        dens = dynamic_cast(ldir.pointer())->get_data();
      else
        abort();

      int ij=0;
      for (i=0; i < n_SO; i++) {
        for (j=0; j <= i; j++, ij++) {
          if (ij%nproc != me)
            continue;
          
          double dv = 0;

          int kk=0;
          for (k=col0; k <= coln; k++, kk++)
            dv += c[i][kk]*c[j][kk];

          dens[ij] = dv;
        }
      }

      if (nproc > 1)
        scf_grp_->sum(dens, i_offset(n_SO));

      if (!local_) {
        dir->convert(ldir);
      }
    }

    // for now quit
    else {
      ExEnv::err0() << indent
           << "Cannot yet use anything but Local matrices"
           << endl;
      abort();
    }
  }

  if (debug_ > 0) {
    ExEnv::out0() << indent
         << "Nelectron = " << 2.0 * (d * overlap()).trace() << endl;
  }

  int use_alternate_density = 0;
  if (use_alternate_density || debug_ > 2) {
    // double check the density with this simpler, slower way to compute
    // the density matrix
    RefSymmSCMatrix occ(oso_dimension(), basis_matrixkit());
    occ.assign(0.0);
    for (i=0; in(); i++) {
      occ(i,i) = occupation(i);
    }
    occ.scale(0.5);
    RefSymmSCMatrix d2(so_dimension(), basis_matrixkit());
    d2.assign(0.0);
    d2.accumulate_transform(vector, occ);
    if (debug_ > 2) {
      d2.print("d2 density");
      ExEnv::out0() << indent << "d2 Nelectron = "
                   << 2.0 * (d2 * overlap()).trace() << endl;
    }
    if (use_alternate_density) {
      d.assign(d2);
      ExEnv::out0() << indent
                   << "using alternate density algorithm" << endl;
    }
  }

  if (debug_ > 1) {
    d.print("SO Density");
    RefSCMatrix rd(d.dim(), d.dim(), basis_matrixkit());
    rd.assign(0.0);
    rd.accumulate(d);
    (d*overlap()*d-rd).print("SO Density idempotency error");
  }
}

double
SCF::one_body_energy()
{
  RefSymmSCMatrix dens = ao_density().copy();
  RefSymmSCMatrix hcore = dens->clone();
  hcore.assign(0.0);
  Ref hcore_op = new OneBodyIntOp(integral()->hcore());
  hcore.element_op(hcore_op);

  dens->scale_diagonal(0.5);
  SCElementScalarProduct *prod = new SCElementScalarProduct;
  prod->reference();
  Ref op = prod;
  hcore->element_op(prod, dens);
  double e = prod->result();
  op = 0;
  prod->dereference();
  delete prod;
  return 2.0 * e;
}

void
SCF::two_body_energy(double &ec, double &ex)
{
  ExEnv::errn() << class_name() << ": two_body_energy not implemented" << endl;
}

/////////////////////////////////////////////////////////////////////////////

void
SCF::init_threads()
{
  int nthread = threadgrp_->nthread();
  size_t int_store = integral()->storage_unused()/nthread;
  
  // initialize the two electron integral classes
  tbis_ = new Ref[nthread];
  for (int i=0; i < nthread; i++) {
    tbis_[i] = integral()->electron_repulsion();
    tbis_[i]->set_integral_storage(int_store);
  }

}

void
SCF::done_threads()
{
  for (int i=0; i < threadgrp_->nthread(); i++) tbis_[i] = 0;
  delete[] tbis_;
  tbis_ = 0;
}

int *
SCF::read_occ(const Ref &keyval, const char *name, int nirrep)
{
  int *occ = 0;
  if (keyval->exists(name)) {
    if (keyval->count(name) != nirrep) {
      ExEnv::err0() << indent
                   << "ERROR: SCF: have " << nirrep << " irreps but "
                   << name << " vector is length " << keyval->count(name)
                   << endl;
      abort();
    }
    occ = new int[nirrep];
    for (int i=0; iintvalue(name,i);
    }
  }
  return occ;
}

void
SCF::obsolete()
{
  OneBodyWavefunction::obsolete();
  if (guess_wfn_.nonnull()) guess_wfn_->obsolete();
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
����������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/scf/scf.h�����������������������������������������������������������0000644�0013352�0000144�00000022621�10406604751�017506� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// scf.h --- definition of the SCF abstract base class
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_scf_scf_h
#define _chemistry_qc_scf_scf_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

#include 

#include 
#include 
#include 

namespace sc {

// //////////////////////////////////////////////////////////////////////////

/** The SCF class is the base for all classes that use a self-consistent
field procedure to solve an effective one body problem. */
class SCF: public OneBodyWavefunction {
  protected:
    int need_vec_;
    int compute_guess_;

    int keep_guess_wfn_;
    Ref guess_wfn_;

    int always_use_guess_wfn_;
    
    Ref extrap_;
    
    Ref accumdih_;
    Ref accumddh_;
    
    int maxiter_;
    int dens_reset_freq_;
    int reset_occ_;
    int local_dens_;
    size_t storage_;
    int print_all_evals_;
    int print_occ_evals_;

    double level_shift_;

    Ref scf_grp_;
    Ref threadgrp_;
    int local_;

    Ref* tbis_; // a two body integral evaluator for each thread
    virtual void init_threads();
    virtual void done_threads();
    
    // implement the Compute::compute() function
    virtual void compute();

    // calculate the scf vector, returning the accuracy
    virtual double compute_vector(double&, double enuclear);

    // return the DIIS error matrices
    virtual Ref extrap_error();

    // calculate the scf gradient
    virtual void compute_gradient(const RefSCVector&);
    
    // calculate the scf hessian
    virtual void compute_hessian(const RefSymmSCMatrix&);
    
    // saves state and restart information after every checkpoint_freq()
    // SCF iterations
    virtual void savestate_iter(int);

    // saves state to the given filename
    virtual void savestate_to_file(const std::string &filename);
    std::string previous_savestate_file_;
    
    // returns the log of the max density element in each shell block
    signed char * init_pmax(double *);
    
    // given a matrix, this will convert the matrix to a local matrix if
    // it isn't one already, and return that local matrix.  it will also
    // set the double* to point to the local matrix's data.
    enum Access { Read, Write, Accum };
    RefSymmSCMatrix get_local_data(const RefSymmSCMatrix&, double*&, Access);
    
    // create the initial scf vector.  either use the eigenvectors in
    // guess_wfn_, or use a core Hamiltonian guess.  Call this with needv
    // equal to 0 if you expect to call it twice with the same geometry
    // (eg. when calling from both set_occupations() and init_vector()).
    virtual void initial_vector(int needv=1);
    
    // given the total number of density and fock matrices, figure out
    // how much memory that will require and then set the local_dens_
    // variable accordingly
    void init_mem(int);
    
    void so_density(const RefSymmSCMatrix& d, double occ, int alp=1);

    // Returns a new'ed allocation vector if it is in the input,
    // otherwise null.
    int *read_occ(const Ref &, const char *name, int nirrep);
  public:
    SCF(StateIn&);
    /** The KeyVal constructor.

        


        
maxiter
 This integer specifies the maximum number
        of SCF iterations.  The default is 40.

        
density_reset_frequency
 This integer specifies how
        often, in term of SCF iterations, \f$\Delta D\f$ will be reset to
        \f$D\f$.  The default is 10.

        
reset_occuptions
 Reassign the occupations after
        each iteration based on the eigenvalues.  This only has an effect
        for molecules with higher than \f$C_1\f$ symmetry.  The default is
        false.

        
level_shift
 The default is 0.

        
extrap
 This specifies an object of type
        SelfConsistentExtrapolation.  The default is a DIIS object.

        
memory
 The amount of memory that each processor
        may use.  The default is 0 (minimal memory use).

        
local_density
 If this is true, a local copy of the
        density and \f$G\f$ matrix will be made on all nodes, even if a
        distributed matrix specialization is used.  The default is true.

        
guess_wavefunction
 This specifies the initial
        guess for the solution to the SCF equations.  This can be either a
        OneBodyWavefunction object or the name of file that contains the
        saved state of a OneBodyWavefunction object.  By default the
        one-electron hamiltonian will be diagonalized to obtain the initial
        guess.

        
keep_guess_wavefunction
 The guess wavefunction is
        normally discarded after it is projected.  Setting this boolean
        variable to true will cause the guess to be kept.  This is useful
        when doing frequencies of symmetric molecules by finite
        displacements, because the wavefunction is lost whenever the
        molecule is displaced into lower symmetry.

        
always_use_guess_wavefunction
 If the orbitals must
        be recomputed after they have already been computed once, then the
        old orbitals are used as the initial guess by default.  However, if
        this option is true, then the guess wavefunction will be used, if
        available.  If a guess wavefunction is not available, then a core
        Hamiltonian guess will be used.  If this option is set to true,
        then keep_guess_wavefunction should also be set to true.

        
print_evals
Takes a boolean value.  If true, print
        all eigenvalues after the SCF procedure converges.  Takes a boolean
        value.  The default is false.

        
print_occ_evals
Takes a boolean value.  If true,
        print the occupied eigenvalues after the SCF procedure converges.
        The default is false.

        
 */
    SCF(const Ref&);
    ~SCF();

    void save_data_state(StateOut&);

    RefSCMatrix oso_eigenvectors();
    RefDiagSCMatrix eigenvalues();

    int spin_unrestricted(); // return 0
    
    // return the number of AO Fock matrices needed
    virtual int n_fock_matrices() const =0;

    // returns the n'th AO Fock matrix
    virtual RefSymmSCMatrix fock(int) =0;

    // return the effective MO fock matrix
    virtual RefSymmSCMatrix effective_fock() =0;

    virtual double one_body_energy();
    virtual void two_body_energy(double &ec, double &ex);

    void symmetry_changed();

    void obsolete();

    void print(std::ostream&o=ExEnv::out0()) const;

  protected:
    // the following are scratch and are not checkpointed
    RefSCMatrix oso_scf_vector_;
    RefSCMatrix oso_scf_vector_beta_; // only used if !spin_restricted
    RefSymmSCMatrix hcore_;

    // //////////////////////////////////////////////////////////////////////
    // pure virtual member functions follow
    
    // tries to automagically guess the MO occupations
    virtual void set_occupations(const RefDiagSCMatrix&) =0;
    
    // //////////////////////////////////////////////////////////////////////
    // do setup for SCF calculation
    virtual void init_vector() =0;
    virtual void done_vector() =0;

    // calculate new density matrices, returns the rms density difference
    virtual double new_density() =0;

    // reset density diff matrix and zero out delta G matrix
    virtual void reset_density() =0;

    // return the scf electronic energy
    virtual double scf_energy() =0;
    
    // return the DIIS data matrices
    virtual Ref extrap_data() =0;
    
    // form the AO basis fock matrices
    virtual void ao_fock(double accuracy) =0;

    // //////////////////////////////////////////////////////////////////////
    // do setup for gradient calculation
    virtual void init_gradient() =0;
    virtual void done_gradient() =0;

    virtual RefSymmSCMatrix lagrangian() =0;
    virtual RefSymmSCMatrix gradient_density() =0;
    virtual void two_body_deriv(double*) =0;
    
    // //////////////////////////////////////////////////////////////////////
    // do setup for hessian calculation
    virtual void init_hessian() =0;
    virtual void done_hessian() =0;

  private:
    // This experimental function does SVD of Coulomb matrix
    // to be used in low-rank reconstruction
    void svd_product_basis();
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/scf/scfgradient.cc0000644001335200001440000001404310201604615021351 0ustar  cljanssusers//
// scfgradient.cc --- implementation of SCF::compute_gradient
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

#include 

#include 
#include 

#include 
#include 

#include 

#include 
#include 

using namespace sc;

//////////////////////////////////////////////////////////////////////////////

static void
ob_gradient(const Ref& derint, double * gradient,
            const RefSymmSCMatrix& density, const Ref& gbs_,
            const Ref& grp)
{
  int gsh=0;
  
  GaussianBasisSet& gbs = *gbs_.pointer();
  Molecule& mol = *gbs_->molecule().pointer();
  
  Ref diter =
    density->local_blocks(SCMatrixSubblockIter::Read);

  for (diter->begin(); diter->ready(); diter->next()) {
    SCMatrixBlock *dblk = diter->block();
    double *ddata;
    int istart, iend;
    int jstart, jend;
    int sub=0;

    ddata = get_tri_block(dblk, istart, iend, jstart, jend, sub);
    if (!ddata) {
      ExEnv::errn() << indent <<
        "ob_gradient: can't figure out what density block is\n";
      abort();
    }
    
    if (istart >= iend || jstart >= jend)
      continue;
    
    int ishstart = gbs.function_to_shell(istart);
    int ishend = (iend) ? gbs.function_to_shell(iend-1) : 0;

    int jshstart = gbs.function_to_shell(jstart);
    int jshend = (jend) ? gbs.function_to_shell(jend-1) : 0;
    
    for (int ish=ishstart; ish <= ishend; ish++) {
      GaussianShell& gsi = gbs(ish);
      
      int ist = gbs.shell_to_function(ish);
      int ien = ist + gsi.nfunction();

      for (int jsh=jshstart; jsh <= jshend; jsh++, gsh++) {
        if (jsh > ish)
          break;
        
        GaussianShell& gsj = gbs(jsh);

        int jst = gbs.shell_to_function(jsh);
        int jen = jst + gsj.nfunction();

        for (int x=0; x < mol.natom(); x++) {
          derint->compute_shell(ish,jsh,x);
          const double *buf = derint->buffer();

          int index=0;
          double dx=0, dy=0, dz=0;
          for (int i=ist; i < ien; i++) {
            for (int j=jst; j < jen; j++) {
              if (i < istart || i >= iend || j < jstart || j >= jend
                || j > i) {
                index += 3;
              } else {
                int doff = (sub) ? ij_offset(i,j) :
                                   ij_offset(i-istart,j-jstart);
                double denij = ddata[doff];
                if (j!=i) denij *= 2.0;
                dx += buf[index++] * denij;
                dy += buf[index++] * denij;
                dz += buf[index++] * denij;
              }
            }
          }

          gradient[x*3+0] += dx;
          gradient[x*3+1] += dy;
          gradient[x*3+2] += dz;
        }
      }
    }
  }
}

//////////////////////////////////////////////////////////////////////////////

void
SCF::compute_gradient(const RefSCVector& gradient)
{
  tim_enter("compute gradient");
  int i;
  
  init_gradient();

  int n3=gradient.n();

  if (atom_basis().nonnull()) {
    throw std::runtime_error("SCF::compute_gradient: atom_basis not supported");
  }

  // do the nuclear contribution
  tim_enter("nuc rep");
  
  double *g = new double[n3];
  nuclear_repulsion_energy_gradient(g);

  if (debug_) {
    gradient.assign(g);
    print_natom_3(gradient,"Nuclear Contribution to the Gradient:");
  }

  double *o = new double[n3];
  memset(o,0,sizeof(double)*gradient.n());

  // form overlap contribution
  tim_change("overlap gradient");
  RefSymmSCMatrix dens = lagrangian();
  Ref derint = integral()->overlap_deriv();
  ob_gradient(derint, o, dens, basis(), scf_grp_);

  scf_grp_->sum(o,n3);

  if (debug_) {
    gradient.assign(o);
    print_natom_3(gradient,"Overlap Contribution to the Gradient:");
  }

  for (i=0; i < n3; i++) g[i] += o[i];
  
  // other one electron contributions
  tim_change("one electron gradient");
  memset(o,0,sizeof(double)*gradient.n());
  dens = gradient_density();
  derint = integral()->hcore_deriv();
  ob_gradient(derint, o, dens, basis(), scf_grp_);

  scf_grp_->sum(o,n3);

  if (debug_) {
    gradient.assign(o);
    print_natom_3(gradient,"One-Electron Contribution to the Gradient:");
  }

  for (i=0; i < n3; i++) g[i] += o[i];
  
  dens=0;
  derint=0;
  
  // now calculate two electron contribution
  tim_change("two electron gradient");
  memset(o,0,sizeof(double)*gradient.n());
  two_body_deriv(o);
  tim_exit("two electron gradient");

  if (debug_) {
    gradient.assign(o);
    print_natom_3(gradient,"Two-Electron Contribution to the Gradient:");
  }

  for (i=0; i < n3; i++) g[i] += o[i];
  
  gradient.assign(g);
  delete[] g;
  delete[] o;

  if (debug_) {
    print_natom_3(gradient,"Total Gradient:");
  }
  
  done_gradient();
  tim_exit("compute gradient");
  //tim_print(0);
}

//////////////////////////////////////////////////////////////////////////////

void
SCF::compute_hessian(const RefSymmSCMatrix& hessian)
{
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/scf/scflocal.h������������������������������������������������������0000644�0013352�0000144�00000003521�07452522325�020522� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// scflocal.h --- local inline functions
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_scf_scflocal_h
#define _chemistry_qc_scf_scflocal_h

#include 

namespace sc {

static inline double *
get_tri_block(SCMatrixBlock* blk,
              int& istart, int& iend, int& jstart, int& jend, int& sub)
{
  double *data=0;
  
  if (dynamic_cast(blk)) {
    SCMatrixLTriBlock *lblk = dynamic_cast(blk);
    istart = lblk->start; iend=lblk->end;
    jstart = lblk->start; jend=lblk->end;
    data = lblk->data;
    sub=0;
  } else if (dynamic_cast(blk)) {
    SCMatrixLTriSubBlock *lblk = dynamic_cast(blk);
    istart = lblk->istart; iend=lblk->iend;
    jstart = lblk->jstart; jend=lblk->jend;
    data = lblk->data;
    sub=1;
  }

  return data;
}

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/scf/scfops.cc�������������������������������������������������������0000644�0013352�0000144�00000007603�07452522325�020374� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// scfden.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 

#include 

using namespace sc;

SCFEnergy::SCFEnergy()
  : eelec(0), deferred_(0)
{
}

SCFEnergy::~SCFEnergy()
{
}

int
SCFEnergy::has_collect()
{
  return 1;
}

void
SCFEnergy::defer_collect(int h)
{
  deferred_=h;
}

void
SCFEnergy::collect(const Ref&grp)
{
  if (!deferred_)
    grp->sum(eelec);
}

double
SCFEnergy::result()
{
  return eelec;
}

void
SCFEnergy::reset()
{
  eelec=0.0;
}

void
SCFEnergy::process(SCMatrixBlockIter&i, SCMatrixBlockIter&j)
{
  for (i.reset(), j.reset(); i && j; i++, j++) {
    int ii=i.i(); int jj=j.j();
    eelec += (ii==jj) ? 0.5*j.get()*i.get() : i.get()*j.get();
  }
}

//////////////////////////////////////////////////////////////////////////////

LevelShift::LevelShift(SCF *s) :
  scf_(s)
{
  shift=0.0;
}

LevelShift::~LevelShift()
{
}

int
LevelShift::has_side_effects()
{
  return 1;
}

void
LevelShift::set_shift(double s)
{
  shift=s;
}

void
LevelShift::process(SCMatrixBlockIter& i)
{
  int ir=current_block();
  for (i.reset(); i; i++) {
    if (i.i() != i.j())
      continue;
    
    double occi = scf_->occupation(ir,i.i());
    
    if (occi==scf_->occupation(ir,0))
      i.set(i.get()-shift);
    else if (occi>0.0)
      i.set(i.get()-0.5*shift);
  }
}

ALevelShift::ALevelShift(SCF *s) :
  LevelShift(s)
{
}

ALevelShift::~ALevelShift()
{
}

void
ALevelShift::process(SCMatrixBlockIter& i)
{
  int ir=current_block();
  for (i.reset(); i; i++) {
    if (i.i() != i.j())
      continue;
    
    double occi = scf_->alpha_occupation(ir,i.i());
    
    if (occi==scf_->alpha_occupation(ir,0))
      i.set(i.get()-shift);
    else if (occi>0.0)
      i.set(i.get()-0.5*shift);
  }
}

BLevelShift::BLevelShift(SCF *s) :
  LevelShift(s)
{
}

BLevelShift::~BLevelShift()
{
}

void
BLevelShift::process(SCMatrixBlockIter& i)
{
  int ir=current_block();
  for (i.reset(); i; i++) {
    if (i.i() != i.j())
      continue;
    
    double occi = scf_->beta_occupation(ir,i.i());
    
    if (occi==scf_->beta_occupation(ir,0))
      i.set(i.get()-shift);
    else if (occi>0.0)
      i.set(i.get()-0.5*shift);
  }
}

//////////////////////////////////////////////////////////////////////////////

MOLagrangian::MOLagrangian(SCF *s) :
  scf_(s)
{
}

MOLagrangian::~MOLagrangian()
{
}

int
MOLagrangian::has_side_effects()
{
  return 1;
}

void
MOLagrangian::process(SCMatrixBlockIter& bi1, SCMatrixBlockIter& bi2)
{
  int ir=current_block();

  for (bi1.reset(), bi2.reset(); bi1 && bi2; bi1++, bi2++) {
    double occi = scf_->occupation(ir,bi1.i());
    double occj = scf_->occupation(ir,bi1.j());

    if (occi > 0.0 && occi < 2.0 && occj > 0.0 && occj < 2.0)
      bi1.set(bi2.get());
    else if (occi==0.0)
      bi1.set(0.0);
  }
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
�����������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/scf/scfops.h��������������������������������������������������������0000644�0013352�0000144�00000004715�07452522325�020237� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// scfden.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_scf_scfops_h
#define _chemistry_qc_scf_scfops_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 

#include 

namespace sc {

class SCFEnergy : public SCElementOp2 {
  private:
    double eelec;
    int deferred_;
    
  public:
    SCFEnergy();
    ~SCFEnergy();

    int has_collect();
    void defer_collect(int h);
    void collect(const Ref&grp);
    double result();
    void reset();

    void process(SCMatrixBlockIter&i, SCMatrixBlockIter&j);
};

class LevelShift : public BlockedSCElementOp {
  protected:
    SCF *scf_;
    double shift;

  public:
    LevelShift(SCF*);
    ~LevelShift();

    int has_side_effects();
    void set_shift(double);
    
    void process(SCMatrixBlockIter&);
};

class ALevelShift : public LevelShift {
  public:
    ALevelShift(SCF*);
    ~ALevelShift();
    void process(SCMatrixBlockIter&);
};

class BLevelShift : public LevelShift {
  public:
    BLevelShift(SCF*);
    ~BLevelShift();
    void process(SCMatrixBlockIter&);
};

// MO lagrangian
//       c  o  v
//  c  |FC|FC| 0|
//     ----------
//  o  |FC|FO| 0|
//     ----------
//  v  | 0| 0| 0|
//
class MOLagrangian : public BlockedSCElementOp2 {
  private:
    SCF *scf_;

  public:
    MOLagrangian(SCF* s);
    ~MOLagrangian();

    int has_side_effects();

    void process(SCMatrixBlockIter& bi1, SCMatrixBlockIter& bi2);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
���������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/scf/scftest.cc������������������������������������������������������0000644�0013352�0000144�00000007677�07452522325�020565� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// scftest.cc --- test program
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef HAVE_CONFIG_H
#include 
#endif

#include 

#include 
#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 

#include 

#include 
#include 

// Force linkages:
#include 

using namespace std;
using namespace sc;

Ref tim;
Ref grp;

static Ref
init_mp(const Ref& keyval)
{
  // if we are on a paragon then use a ParagonMessageGrp
  // otherwise read the message group from the input file
  grp << keyval->describedclassvalue("message");

  if (grp.nonnull()) MessageGrp::set_default_messagegrp(grp);
  else grp = MessageGrp::get_default_messagegrp();

  Ref debugger; debugger << keyval->describedclassvalue(":debug");
  // Let the debugger know the name of the executable and the node
  if (debugger.nonnull()) {
    debugger->set_exec("scftest");
    debugger->set_prefix(grp->me());
    debugger->debug("curt is a hog");
  }
  
  tim = new ParallelRegionTimer(grp,"scftest",1,0);
  RegionTimer::set_default_regiontimer(tim);

  SCFormIO::set_printnode(0);
  //SCFormIO::set_debug(1);

  SCFormIO::setindent(cout, 2);
  SCFormIO::setindent(cerr, 2);
  
  return grp;
}

main(int argc, char**argv)
{
  const char *input =      (argc > 1)? argv[1] : SRCDIR "/mpqc.in";
  const char *keyword =    (argc > 2)? argv[2] : "mole";
  const char *optkeyword = (argc > 3)? argv[3] : "opt";

  // open keyval input
  Ref rpkv(new ParsedKeyVal(input));

  init_mp(rpkv);

  tim->enter("input");
  
  if (rpkv->exists("matrixkit")) {
    Ref kit; kit << rpkv->describedclassvalue("matrixkit");
    SCMatrixKit::set_default_matrixkit(kit);
  }
  
  struct stat sb;
  Ref mole;
  Ref opt;

  if (stat("scftest.ckpt",&sb)==0 && sb.st_size) {
    StateInBin si("scftest.ckpt");
    opt << SavableState::restore_state(si);
    mole << opt->function();
  } else {
    mole << rpkv->describedclassvalue(keyword);
    opt << rpkv->describedclassvalue(optkeyword);
    if (opt.nonnull()) {
      opt->set_checkpoint();
      opt->set_checkpoint_file("scftest.ckpt");
    }
  }

  tim->exit("input");

  if (mole.nonnull()) {
    if (mole->gradient_implemented()) {
      if (opt.nonnull()) {
        opt->optimize();
      } else {
        mole->gradient().print("gradient");
      }
    } else if (mole->value_implemented()) {
      ExEnv::out0() << indent
           << scprintf("value of mole is %15.10f\n\n", mole->energy());
    }
  }

  mole->print(ExEnv::out0());

  StateOutBin so("scftest.wfn");
  SavableState::save_state(mole.pointer(),so);
  
  tim->print(ExEnv::out0());

  return 0;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
�����������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/scf/scfvector.cc����������������������������������������������������0000644�0013352�0000144�00000032232�10406462074�021066� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// scfvector.cc --- implementation of SCF::compute_vector
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 

#include 

#include 
#include 

#include 
#include 

#include 
#include 
#include 

#include 
#include 

#include 

#include 
#include 
#include 

#include 

using namespace std;
using namespace sc;

#undef GENERALIZED_EIGENSOLVER

namespace sc {

///////////////////////////////////////////////////////////////////////////

extern "C" {
  void
  dsygv_(int *ITYPE, const char *JOBZ, const char *UPLO,
         int *N, double *A, int *LDA, double *B, int *LDB,
         double *W, double *WORK, int *LWORK, int *INFO);
}

void
SCF::savestate_to_file(const std::string &filename)
{
  std::string filename_to_delete = previous_savestate_file_;
  std::string filename_to_use;
  if (scf_grp_->me() == 0) {
    filename_to_use = filename;
    previous_savestate_file_ = filename;
  }
  else {
    filename_to_use = "/dev/null";
  }
  StateOutBin so(filename_to_use.c_str());
  save_state(this,so);
  so.close();
  if (filename_to_delete.size() > 0) {
    if (unlink(filename_to_delete.c_str())) {
      int unlink_errno = errno;
      ExEnv::out0() << indent
                    << "WARNING: SCF::compute_vector(): "
                    << "unlink of temporary checkpoint file"
                    << endl
                    << indent
                    << "         \"" << filename_to_delete << "\" "
                    << "failed with error: "
                    << strerror(unlink_errno)
                    << endl;
    }
  }
}

void
SCF::savestate_iter(int iter)
{
  char *ckptfile=0, *oldckptfile=0;
  const char *devnull=0;
  const char *filename=0;
 
  bool savestate = if_to_checkpoint();
  int savestate_freq = checkpoint_freq();
  
  if (savestate && ( (iter+1)%savestate_freq==0) ) {
    ostringstream sstr;
    const char *filename = checkpoint_file();
    sstr << filename << "." << iter+1 << ".tmp";
    savestate_to_file(sstr.str());
    free((void*)filename);
  }
}

double
SCF::compute_vector(double& eelec, double nucrep)
{
  tim_enter("vector");
  int i;

  // reinitialize the extrapolation object
  extrap_->reinitialize();
  
  // create level shifter
  LevelShift *level_shift = new LevelShift(this);
  level_shift->reference();
  
  // calculate the core Hamiltonian
  hcore_ = core_hamiltonian();

  // add density independant contributions to Hcore
  accumdih_->accum(hcore_);

  // set up subclass for vector calculation
  init_vector();

  RefDiagSCMatrix evals(oso_dimension(), basis_matrixkit());

  double delta = 1.0;
  int iter, iter_since_reset = 0;
  double accuracy = 1.0;

  ExEnv::out0() << indent
                << "Beginning iterations.  Basis is "
                << basis()->label() << '.' << std::endl;
  for (iter=0; iter < maxiter_; iter++, iter_since_reset++) {
    // form the density from the current vector 
    tim_enter("density");
    delta = new_density();
    tim_exit("density");
    
    // check convergence
    if (delta < desired_value_accuracy()
        && accuracy < desired_value_accuracy()) break;

    // reset the density from time to time
    if (iter_since_reset && !(iter_since_reset%dens_reset_freq_)) {
      reset_density();
      iter_since_reset = 0;
    }
      
    // form the AO basis fock matrix & add density dependant H
    tim_enter("fock");
    double base_accuracy = delta;
    if (base_accuracy < desired_value_accuracy())
      base_accuracy = desired_value_accuracy();
    double new_accuracy = 0.01 * base_accuracy;
    if (new_accuracy > 0.001) new_accuracy = 0.001;
    if (iter == 0) accuracy = new_accuracy;
    else if (new_accuracy < accuracy) {
      accuracy = new_accuracy/10.0;
      if (iter_since_reset > 0) {
        reset_density();
        iter_since_reset = 0;
      }
    }
    ao_fock(accuracy);
    tim_exit("fock");

    // calculate the electronic energy
    eelec = scf_energy();
    double eother = 0.0;
    if (accumddh_.nonnull()) eother = accumddh_->e();
    ExEnv::out0() << indent
                  << scprintf("iter %5d energy = %15.10f delta = %10.5e",
                              iter+1, eelec+eother+nucrep, delta)
                  << endl;

    // now extrapolate the fock matrix
    tim_enter("extrap");
    Ref data = extrap_data();
    Ref error = extrap_error();
    extrap_->extrapolate(data,error);
    data=0;
    error=0;
    tim_exit("extrap");

#ifdef GENERALIZED_EIGENSOLVER
    // Get the fock matrix and overlap in the SO basis.  The fock matrix
    // used here works for CLOSED SHELL ONLY.
    RefSymmSCMatrix bfmatref = fock(0);
    RefSymmSCMatrix bsmatref = overlap();
    BlockedSymmSCMatrix *bfmat
      = dynamic_cast(bfmatref.pointer());
    BlockedSymmSCMatrix *bsmat
      = dynamic_cast(bsmatref.pointer());
    BlockedDiagSCMatrix *bevals
      = dynamic_cast(evals.pointer());
    BlockedSCMatrix *bvec
      = dynamic_cast(oso_scf_vector_.pointer());

    ExEnv::out0() << indent
                  << "solving generalized eigenvalue problem" << endl;

    for (int iblock=0; iblocknblocks(); iblock++) {
      RefSymmSCMatrix fmat = bfmat->block(iblock);
      RefSymmSCMatrix smat = bsmat->block(iblock);
      RefDiagSCMatrix evalblock = bevals->block(iblock);
      RefSCMatrix oso_scf_vector_block = bvec->block(iblock);
      int nbasis = fmat.dim().n();
      int nbasis2 = nbasis*nbasis;

      if (!nbasis) continue;

      // Convert to the lapack storage format.
      double *fso = new double[nbasis2];
      double *sso = new double[nbasis2];
      int ij=0;
      for (int i=0; iset_shift(level_shift_);
    eff.element_op(level_shift);

    if (debug_>1) {
      eff.print("effective 1 body hamiltonian in current mo basis");
    }

    // transform eff to the oso basis to diagonalize it
    RefSymmSCMatrix oso_eff(oso_dimension(), basis_matrixkit());
    oso_eff.assign(0.0);
    oso_eff.accumulate_transform(oso_scf_vector_,eff);
    eff = 0;
    oso_eff.diagonalize(evals, oso_scf_vector_);

    tim_exit("evals");

    if (debug_>0 && level_shift_ != 0.0) {
      evals.print("level shifted scf eigenvalues");
    }

    // now un-level shift eigenvalues
    level_shift->set_shift(-level_shift_);
    evals.element_op(level_shift);
#endif

    if (debug_>0) {
      evals.print("scf eigenvalues");
    }
    
    if (reset_occ_)
      set_occupations(evals);

    if (debug_>1) {
      oso_scf_vector_.print("OSO basis scf vector");
      (oso_scf_vector_.t()*oso_scf_vector_).print(
        "vOSO.t()*vOSO",ExEnv::out0(),14);
    }

    savestate_iter(iter);
  }
 
  eigenvalues_ = evals;
  eigenvalues_.computed() = 1;
  eigenvalues_.set_actual_accuracy(accuracy(evals,
                                                 "SCF::compute_vector");
  
  CharacterTable ct = molecule()->point_group()->char_table();
  
  int homo_ir=0, lumo_ir=0;
  int homo_mo = -1, lumo_mo = -1;
  double homo=-1e99, lumo=1e99;
  for (i=0; i < oso_dimension()->blocks()->nblock(); i++) {
    int nf=oso_dimension()->blocks()->size(i);
    if (nf) {
      double *vals = new double[nf];
      evalsb->block(i)->convert(vals);

      for (int mo=0; mo < nf; mo++) {
        if (occupation(i, mo) > 0.0) {
          if (vals[mo] > homo) {
            homo = vals[mo];
            homo_ir = i;
            homo_mo = mo;
          }
        } else {
          if (vals[mo] < lumo) {
            lumo = vals[mo];
            lumo_ir = i;
            lumo_mo = mo;
          }
        }
      }

      if (print_all_evals_ || print_occ_evals_) {
        ExEnv::out0() << endl
             << indent << ct.gamma(i).symbol() << endl << incindent;
        for (int m=0; m < nf; m++) {
          if (occupation(i,m) < 1e-8 && !print_all_evals_)
            break;
          ExEnv::out0() << indent
               << scprintf("%5d %10.5f %10.5f", m+1, vals[m], occupation(i,m))
               << endl;
        }
        ExEnv::out0() << decindent;
      }

      delete[] vals;
    }
  }

  if (homo_mo >= 0) {
    ExEnv::out0() << endl << indent
         << scprintf("HOMO is %5d %3s = %10.6f",
                     homo_mo+1, 
                     ct.gamma(homo_ir).symbol(),
                     homo)
         << endl;
  }
  if (lumo_mo >= 0) {
    ExEnv::out0() << indent
         << scprintf("LUMO is %5d %3s = %10.6f",
                     lumo_mo+1, 
                     ct.gamma(lumo_ir).symbol(),
                     lumo)
         << endl;
  }

  // free up evals
  evals = 0;
  
  oso_eigenvectors_ = oso_scf_vector_;
  oso_eigenvectors_.computed() = 1;
  oso_eigenvectors_.set_actual_accuracy(delta);
  // Checkpoint wavefunction, if needed, so that if converged
  // on the last iteration then the wavefunction is marked as computed
  if (if_to_checkpoint()) {
    const char *checkpoint_filename = checkpoint_file();
    std::string state_filename = checkpoint_filename;
    free((void*)checkpoint_filename);
    state_filename += ".tmp";
    savestate_to_file(state_filename);
  }

  // now clean up
  done_vector();
  hcore_ = 0;

  level_shift->dereference();
  delete level_shift;

  tim_exit("vector");
  //tim_print(0);

  return delta;
}

////////////////////////////////////////////////////////////////////////////

class ExtrapErrorOp : public BlockedSCElementOp {
  private:
    SCF *scf_;

  public:
    ExtrapErrorOp(SCF *s) : scf_(s) {}
    ~ExtrapErrorOp() {}

    int has_side_effects() { return 1; }

    void process(SCMatrixBlockIter& bi) {
      int ir=current_block();
      
      for (bi.reset(); bi; bi++) {
        int i=bi.i();
        int j=bi.j();
        if (scf_->occupation(ir,i) == scf_->occupation(ir,j))
          bi.set(0.0);
      }
    }
};

Ref
SCF::extrap_error()
{
  RefSymmSCMatrix mofock = effective_fock();
  
  Ref op = new ExtrapErrorOp(this);
  mofock.element_op(op);
  
  RefSymmSCMatrix aoerror(so_dimension(), basis_matrixkit());
  aoerror.assign(0.0);
  aoerror.accumulate_transform(so_to_orthog_so().t()*oso_scf_vector_, mofock);
  mofock=0;

  Ref error = new SymmSCMatrixSCExtrapError(aoerror);
  aoerror=0;

  return error;
}

/////////////////////////////////////////////////////////////////////////////

}

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/scf/svd.cc����������������������������������������������������������0000644�0013352�0000144�00000007651�10070325320�017660� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// svd.cc
//
// Copyright (C) 2004 Edward Valeev
//
// Author: Edward Valeev 
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif
                                                                                
#include 
#include 
#include 

using namespace std;
using namespace sc;

void
SCF::svd_product_basis()
{
  Ref bs = basis();
  int nao = bs->nbasis();
  Ref pl = integral()->petite_list(bs);
  Ref ao_mkit = bs->matrixkit();
  Ref grt_eval = integral()->grt();
  const double* ints = grt_eval->buffer(TwoBodyInt::eri);
  int* blocksizes = new int[1];
  blocksizes[0] = nao*(nao+1)/2;
  RefSCDimension ao2_dim = new SCDimension(blocksizes[0],1,blocksizes);
                                                                                
  RefSCMatrix G(ao2_dim,ao2_dim,ao_mkit);
  RefSCMatrix U(ao2_dim,ao2_dim,ao_mkit);
  RefSCMatrix V(ao2_dim,ao2_dim,ao_mkit);
  RefDiagSCMatrix Sigma(ao2_dim,ao_mkit);
  int nshell = bs->nshell();
  for(int si=0; sishell(si).nfunction();
    for(int sj=0; sj<=si; sj++) {
      int nj = bs->shell(sj).nfunction();
                                                                                
      for(int sk=0; skshell(sk).nfunction();
        for(int sl=0; sl<=sk; sl++) {
          int nl = bs->shell(sl).nfunction();
                                                                                
          grt_eval->compute_shell(si,sj,sk,sl);
                                                                                
          int ii = bs->shell_to_function(si);
          int jj = bs->shell_to_function(sj);
          int kk = bs->shell_to_function(sk);
          int ll = bs->shell_to_function(sl);
          for(int i=0; i
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_scf_tbgrad_h
#define _chemistry_qc_scf_tbgrad_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

namespace sc {

template
class TBGrad : public Thread {
  protected:
    T& contribution;
    double exchange_fraction;

  public:
    TBGrad(T&t, double ex = 1.0) : contribution(t), exchange_fraction(ex) {}
    virtual ~TBGrad() {}

    inline void set_scale(double& coulombscale, double& exchangescale,
                          int i, int j, int k, int l) const
    {
      double scale = 1.0;

      if ((i!=k)||(j!=l))
        scale *= 2.0;

      if (i!=j)
        scale *= 2.0;

      coulombscale = 0.5*scale;
      exchangescale = -0.25*scale * exchange_fraction;

      if (k!=l)
        coulombscale *= 2.0;

      if ((k!=l)&&(i==j))
        exchangescale *= 2.0;
    }
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
����������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/scf/tchf.cc���������������������������������������������������������0000644�0013352�0000144�00000030202�07452522325�020012� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// tchf.cc --- implementation of the two-configuration Hartree-Fock SCF class
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 
#include 
#include 

#include 

#include 
#include 
#include 

#include 

using namespace std;
using namespace sc;

///////////////////////////////////////////////////////////////////////////
// TCHF

static ClassDesc TCHF_cd(
  typeid(TCHF),"TCHF",1,"public TCSCF",
  0, create, create);

TCHF::TCHF(StateIn& s) :
  SavableState(s),
  TCSCF(s)
{
}

TCHF::TCHF(const Ref& keyval) :
  TCSCF(keyval)
{
}

TCHF::~TCHF()
{
}

void
TCHF::save_data_state(StateOut& s)
{
  TCSCF::save_data_state(s);
}

int
TCHF::value_implemented() const
{
  return 1;
}

int
TCHF::gradient_implemented() const
{
  return 1;
}

void
TCHF::print(ostream&o) const
{
  TCSCF::print(o);
}

//////////////////////////////////////////////////////////////////////////////

void
TCHF::ao_fock(double accuracy)
{
  Ref pl = integral()->petite_list(basis());
  
  // calculate G.  First transform cl_dens_diff_ to the AO basis, then
  // scale the off-diagonal elements by 2.0
  RefSymmSCMatrix da = pl->to_AO_basis(cl_dens_diff_);
  RefSymmSCMatrix db = da.copy();
  RefSymmSCMatrix oda = pl->to_AO_basis(op_densa_diff_);
  RefSymmSCMatrix odb = pl->to_AO_basis(op_densb_diff_);
  da.accumulate(oda);
  db.accumulate(odb);

  da->scale(2.0);
  da->scale_diagonal(0.5);
  
  db->scale(2.0);
  db->scale_diagonal(0.5);
  
  oda->scale(2.0);
  oda->scale_diagonal(0.5);
  
  odb->scale(2.0);
  odb->scale_diagonal(0.5);
  
  // now try to figure out the matrix specialization we're dealing with
  // if we're using Local matrices, then there's just one subblock, or
  // see if we can convert G and P to local matrices
  if (local_ || local_dens_) {

    // grab the data pointers from the G and P matrices
    double *gmata, *gmatb, *kmata, *kmatb, *pmata, *pmatb, *opmata, *opmatb;
    RefSymmSCMatrix gatmp = get_local_data(ao_gmata_, gmata, SCF::Accum);
    RefSymmSCMatrix patmp = get_local_data(da, pmata, SCF::Read);
    RefSymmSCMatrix gbtmp = get_local_data(ao_gmatb_, gmatb, SCF::Accum);
    RefSymmSCMatrix pbtmp = get_local_data(db, pmatb, SCF::Read);
    RefSymmSCMatrix katmp = get_local_data(ao_ka_, kmata, SCF::Accum);
    RefSymmSCMatrix opatmp = get_local_data(oda, opmata, SCF::Read);
    RefSymmSCMatrix kbtmp = get_local_data(ao_kb_, kmatb, SCF::Accum);
    RefSymmSCMatrix opbtmp = get_local_data(odb, opmatb, SCF::Read);
    
    signed char * pmax = init_pmax(pmata);
    signed char * pmaxb = init_pmax(pmatb);
  
    int i;
    for (i=0; i < i_offset(basis()->nshell()); i++) {
      if (pmaxb[i] > pmax[i])
        pmax[i]=pmaxb[i];
    }
    
    delete[] pmaxb;
    
//      LocalTCContribution lclc(gmata, pmata, gmatb, pmatb,
//                               kmata, opmata, kmatb, opmatb);
//      LocalGBuild
//        gb(lclc, tbi_, pl, basis(), scf_grp_, pmax,
//           desired_value_accuracy()/100.0);
//      gb.run();
    int nthread = threadgrp_->nthread();
    LocalGBuild **gblds =
      new LocalGBuild*[nthread];
    LocalTCContribution **conts = new LocalTCContribution*[nthread];
    
    double **gmatas = new double*[nthread];
    gmatas[0] = gmata;
    double **gmatbs = new double*[nthread];
    gmatbs[0] = gmatb;
    double **kmatas = new double*[nthread];
    kmatas[0] = kmata;
    double **kmatbs = new double*[nthread];
    kmatbs[0] = kmatb;
    
    Ref bs = basis();
    int ntri = i_offset(bs->nbasis());

    double gmat_accuracy = accuracy;
    if (min_orthog_res() < 1.0) { gmat_accuracy *= min_orthog_res(); }

    for (i=0; i < nthread; i++) {
      if (i) {
        gmatas[i] = new double[ntri];
        memset(gmatas[i], 0, sizeof(double)*ntri);
        gmatbs[i] = new double[ntri];
        memset(gmatbs[i], 0, sizeof(double)*ntri);
        kmatas[i] = new double[ntri];
        memset(kmatas[i], 0, sizeof(double)*ntri);
        kmatbs[i] = new double[ntri];
        memset(kmatbs[i], 0, sizeof(double)*ntri);
      }
      conts[i] = new LocalTCContribution(gmatas[i], pmata, gmatbs[i], pmatb,
                                         kmatas[i], opmata, kmatbs[i], opmatb);
      gblds[i] = new LocalGBuild(*conts[i], tbis_[i],
        pl, bs, scf_grp_, pmax, gmat_accuracy, nthread, i
        );

      threadgrp_->add_thread(i, gblds[i]);
    }

    tim_enter("start thread");
    if (threadgrp_->start_threads() < 0) {
      ExEnv::err0() << indent
           << "TCHF: error starting threads" << endl;
      abort();
    }
    tim_exit("start thread");

    tim_enter("stop thread");
    if (threadgrp_->wait_threads() < 0) {
      ExEnv::err0() << indent
           << "TCHF: error waiting for threads" << endl;
      abort();
    }
    tim_exit("stop thread");
      
    double tnint=0;
    for (i=0; i < nthread; i++) {
      tnint += gblds[i]->tnint;

      if (i) {
        for (int j=0; j < ntri; j++) {
          gmata[j] += gmatas[i][j];
          gmatb[j] += gmatbs[i][j];
          kmata[j] += kmatas[i][j];
          kmatb[j] += kmatbs[i][j];
        }
        delete[] gmatas[i];
        delete[] gmatbs[i];
        delete[] kmatas[i];
        delete[] kmatbs[i];
      }

      delete gblds[i];
      delete conts[i];
    }

    delete[] gmatas;
    delete[] gmatbs;
    delete[] kmatas;
    delete[] kmatbs;
    delete[] gblds;
    delete[] conts;

    delete[] pmax;

    // if we're running on multiple processors, then sum the G matrices
    if (scf_grp_->n() > 1) {
      scf_grp_->sum(gmata, i_offset(basis()->nbasis()));
      scf_grp_->sum(gmatb, i_offset(basis()->nbasis()));
      scf_grp_->sum(kmata, i_offset(basis()->nbasis()));
      scf_grp_->sum(kmatb, i_offset(basis()->nbasis()));
    }
    
    // if we're running on multiple processors, or we don't have local
    // matrices, then accumulate gtmp back into G
    if (!local_ || scf_grp_->n() > 1) {
      ao_gmata_->convert_accumulate(gatmp);
      ao_gmatb_->convert_accumulate(gbtmp);
      ao_ka_->convert_accumulate(katmp);
      ao_kb_->convert_accumulate(kbtmp);
    }
  }

  // for now quit
  else {
    ExEnv::err0() << indent << "Cannot yet use anything but Local matrices\n";
    abort();
  }
  
  da=0;
  db=0;
  oda=0;
  odb=0;

  // now symmetrize the skeleton G matrix, placing the result in dd
  RefSymmSCMatrix skel_gmat = ao_gmata_.copy();
  skel_gmat.scale(1.0/(double)pl->order());
  pl->symmetrize(skel_gmat,focka_.result_noupdate());
  
  skel_gmat = ao_gmatb_.copy();
  skel_gmat.scale(1.0/(double)pl->order());
  pl->symmetrize(skel_gmat,fockb_.result_noupdate());
  
  skel_gmat = ao_ka_.copy();
  skel_gmat.scale(1.0/(double)pl->order());
  pl->symmetrize(skel_gmat,ka_.result_noupdate());
  
  skel_gmat = ao_kb_.copy();
  skel_gmat.scale(1.0/(double)pl->order());
  pl->symmetrize(skel_gmat,kb_.result_noupdate());
  
  // Fa = H+Ga
  focka_.result_noupdate().accumulate(hcore_);

  // Fb = H+Gb
  fockb_.result_noupdate().accumulate(hcore_);

  RefSymmSCMatrix ddh = hcore_.clone();
  ddh.assign(0.0);
  accumddh_->accum(ddh);
  focka_.result_noupdate().accumulate(ddh);
  fockb_.result_noupdate().accumulate(ddh);
  ka_.result_noupdate().accumulate(ddh);
  kb_.result_noupdate().accumulate(ddh);
  ddh=0;

  focka_.computed()=1;
  fockb_.computed()=1;
  ka_.computed()=1;
  kb_.computed()=1;
}

/////////////////////////////////////////////////////////////////////////////

void
TCHF::two_body_energy(double &ec, double &ex)
{
  ExEnv::err0() << indent
       << "TCHF:two_body_energy not implemented"
       << endl;
  abort();
  
  tim_enter("tchf e2");
  ec = 0.0;
  ex = 0.0;

  if (local_ || local_dens_) {
    Ref pl = integral()->petite_list(basis());

    // grab the data pointers from the G and P matrices
    double *pmata, *pmatb, *spmata, *spmatb;

    tim_enter("local data");
    RefSymmSCMatrix densa = alpha_density();
    RefSymmSCMatrix densb = beta_density();
    RefSymmSCMatrix densc = densb.clone();
    so_density(densc, 2.0);
    densc.scale(-2.0);

    RefSymmSCMatrix sdensa = densa.copy();
    sdensa.accumulate(densc);
    
    RefSymmSCMatrix sdensb = densb.copy();
    sdensb.accumulate(densc);

    densc=0;
    
    densa = pl->to_AO_basis(densa);
    densb = pl->to_AO_basis(densb);
    sdensa = pl->to_AO_basis(sdensa);
    sdensb = pl->to_AO_basis(sdensb);
    
    densa->scale(2.0);
    densa->scale_diagonal(0.5);
    densb->scale(2.0);
    densb->scale_diagonal(0.5);
    sdensa->scale(2.0);
    sdensa->scale_diagonal(0.5);
    sdensb->scale(2.0);
    sdensb->scale_diagonal(0.5);

    RefSymmSCMatrix ptmpa = get_local_data(densa, pmata, SCF::Read);
    RefSymmSCMatrix ptmpb = get_local_data(densb, pmatb, SCF::Read);
    RefSymmSCMatrix sptmpa = get_local_data(sdensa, spmata, SCF::Read);
    RefSymmSCMatrix sptmpb = get_local_data(sdensb, spmatb, SCF::Read);
    tim_exit("local data");

    // initialize the two electron integral classes
    Ref tbi = integral()->electron_repulsion();
    tbi->set_integral_storage(0);

    tim_enter("init pmax");
    signed char * pmax = init_pmax(pmata);
    tim_exit("init pmax");
  
    LocalTCEnergyContribution lclc(pmata,pmatb,spmata,spmatb);
    LocalGBuild
      gb(lclc, tbi, pl, basis(), scf_grp_, pmax,
         desired_value_accuracy()/100.0);
    gb.run();

    delete[] pmax;

    printf("%20.10f %20.10f\n", lclc.eca, lclc.exa);
    printf("%20.10f %20.10f\n", lclc.ecb, lclc.exb);
    printf("%20.10f %20.10f\n", lclc.ecab, lclc.exab);
    
  }
  else {
    ExEnv::err0() << indent << "Cannot yet use anything but Local matrices\n";
    abort();
  }
  tim_exit("tchf e2");
}

/////////////////////////////////////////////////////////////////////////////

void
TCHF::two_body_deriv(double * tbgrad)
{
  Ref m = new SCElementMaxAbs;
  cl_dens_.element_op(m.pointer());
  double pmax = m->result();
  m=0;

  // now try to figure out the matrix specialization we're dealing with.
  // if we're using Local matrices, then there's just one subblock, or
  // see if we can convert P to local matrices

  if (local_ || local_dens_) {
    // grab the data pointers from the P matrices
    double *pmat, *pmata, *pmatb;
    RefSymmSCMatrix ptmp = get_local_data(cl_dens_, pmat, SCF::Read);
    RefSymmSCMatrix patmp = get_local_data(op_densa_, pmata, SCF::Read);
    RefSymmSCMatrix pbtmp = get_local_data(op_densb_, pmatb, SCF::Read);
  
    LocalTCGradContribution l(pmat,pmata,pmatb,ci1_,ci2_);
    Ref tbi = integral()->electron_repulsion_deriv();
    Ref pl = integral()->petite_list();
    LocalTBGrad tb(l, tbi, pl, basis(), scf_grp_,
                                            tbgrad, pmax, desired_gradient_accuracy());
    tb.run();
    scf_grp_->sum(tbgrad,3 * basis()->molecule()->natom());
  }

  // for now quit
  else {
    ExEnv::err0() << indent
         << "TCHF::two_body_deriv: can't do gradient yet\n";
    abort();
  }
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/scf/tchf.h����������������������������������������������������������0000644�0013352�0000144�00000003350�07452522325�017660� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// tchf.h --- definition of the two-configuration Hartree-Fock SCF class
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_scf_tchf_h
#define _chemistry_qc_scf_tchf_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

namespace sc {

// //////////////////////////////////////////////////////////////////////////

class TCHF: public TCSCF {
  public:
    TCHF(StateIn&);
    TCHF(const Ref&);
    ~TCHF();

    void save_data_state(StateOut&);

    void print(std::ostream&o=ExEnv::out0()) const;

    void two_body_energy(double& ec, double& ex);
    
    int value_implemented() const;
    int gradient_implemented() const;

  protected:
    void ao_fock(double accuracy);
    void two_body_deriv(double*);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/scf/tchftmpl.h������������������������������������������������������0000644�0013352�0000144�00000011754�07452522325�020564� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������
namespace sc {

class LocalTCContribution {
  private:
    double * const gmata;
    double * const gmatb;
    double * const kmata;
    double * const kmatb;

    double * const pmata;
    double * const pmatb;
    double * const opmata;
    double * const opmatb;
  public:
    LocalTCContribution(double *ga, double *pa, double *gb, double *pb,
                        double *ka, double *opa, double *kb, double *opb) :
      gmata(ga), gmatb(gb), kmata(ka), kmatb(kb),
      pmata(pa), pmatb(pb), opmata(opa), opmatb(opb) {}
    ~LocalTCContribution() {}

    void set_bound(double,double) {}

    inline void cont1(int ij, int kl, double val) {
      gmata[ij] += val*pmata[kl];
      gmata[kl] += val*pmata[ij];

      gmatb[ij] += val*pmatb[kl];
      gmatb[kl] += val*pmatb[ij];
    }
    
    inline void cont2(int ij, int kl, double val) {
      val *= 0.25;
      gmata[ij] -= val*pmata[kl];
      gmata[kl] -= val*pmata[ij];

      gmatb[ij] -= val*pmatb[kl];
      gmatb[kl] -= val*pmatb[ij];

      kmata[ij] += val*opmata[kl];
      kmata[kl] += val*opmata[ij];

      kmatb[ij] += val*opmatb[kl];
      kmatb[kl] += val*opmatb[ij];
    }
    
    inline void cont3(int ij, int kl, double val) {
      val *= 0.5;
      gmata[ij] -= val*pmata[kl];
      gmata[kl] -= val*pmata[ij];

      gmatb[ij] -= val*pmatb[kl];
      gmatb[kl] -= val*pmatb[ij];

      kmata[ij] += val*opmata[kl];
      kmata[kl] += val*opmata[ij];

      kmatb[ij] += val*opmatb[kl];
      kmatb[kl] += val*opmatb[ij];
    }
    
    inline void cont4(int ij, int kl, double val) {
      gmata[ij] += 0.75*val*pmata[kl];
      gmata[kl] += 0.75*val*pmata[ij];

      gmatb[ij] += 0.75*val*pmatb[kl];
      gmatb[kl] += 0.75*val*pmatb[ij];

      kmata[ij] += 0.25*val*opmata[kl];
      kmata[kl] += 0.25*val*opmata[ij];

      kmatb[ij] += 0.25*val*opmatb[kl];
      kmatb[kl] += 0.25*val*opmatb[ij];
    }
    
    inline void cont5(int ij, int kl, double val) {
      val *= 0.5;
      gmata[ij] += val*pmata[kl];
      gmata[kl] += val*pmata[ij];

      gmatb[ij] += val*pmatb[kl];
      gmatb[kl] += val*pmatb[ij];

      kmata[ij] += val*opmata[kl];
      kmata[kl] += val*opmata[ij];

      kmatb[ij] += val*opmatb[kl];
      kmatb[kl] += val*opmatb[ij];
    }
};

class LocalTCEnergyContribution {
  private:
    double * const pmata;
    double * const pmatb;
    double * const opmata;
    double * const opmatb;

  public:
    double eca;
    double exa;
    double ecb;
    double exb;
    double ecab;
    double exab;
    
    LocalTCEnergyContribution(double *pa, double *pb, double *opa, double *opb) :
      pmata(pa), pmatb(pb), opmata(opa), opmatb(opb) {
      exa=eca=0;
      exb=ecb=0;
      exab=ecab=0;
    }
    ~LocalTCEnergyContribution() {}

    void set_bound(double,double) {};

    inline void cont1(int ij, int kl, double val) {
      eca += val*pmata[ij]*pmata[kl];
      ecb += val*pmatb[ij]*pmatb[kl];
      ecab += val*(pmata[ij]*pmatb[kl]-pmatb[ij]*pmata[kl]);
    }
    
    inline void cont2(int ij, int kl, double val) {
      exa -= 0.25*val*pmata[ij]*pmata[kl];
      exb -= 0.25*val*pmatb[ij]*pmatb[kl];
      exab -= 0.25*val*(pmata[ij]*pmatb[kl]-pmatb[ij]*pmata[kl]);
    }
    
    inline void cont3(int ij, int kl, double val) {
      exa -= 0.5*val*pmata[ij]*pmata[kl];
      exb -= 0.5*val*pmatb[ij]*pmatb[kl];
      exab -= 0.5*val*(pmata[ij]*pmatb[kl]-pmatb[ij]*pmata[kl]);
    }
    
    inline void cont4(int ij, int kl, double val) {
      eca += val*pmata[ij]*pmata[kl];
      ecb += val*pmatb[ij]*pmatb[kl];
      ecab += val*(pmata[ij]*pmatb[kl]-pmatb[ij]*pmata[kl]);

      exa -= 0.25*val*pmata[ij]*pmata[kl];
      exb -= 0.25*val*pmatb[ij]*pmatb[kl];
      exab -= 0.25*val*(pmata[ij]*pmatb[kl]-pmatb[ij]*pmata[kl]);
    }
    
    inline void cont5(int ij, int kl, double val) {
      eca += val*pmata[ij]*pmata[kl];
      ecb += val*pmatb[ij]*pmatb[kl];
      ecab += val*(pmata[ij]*pmatb[kl]-pmatb[ij]*pmata[kl]);

      exa -= 0.5*val*pmata[ij]*pmata[kl];
      exb -= 0.5*val*pmatb[ij]*pmatb[kl];
      exab -= 0.5*val*(pmata[ij]*pmatb[kl]-pmatb[ij]*pmata[kl]);
    }
};

class LocalTCGradContribution {
  private:
    double * const pmat;
    double * const pmata;
    double * const pmatb;
    double c1sq;
    double c2sq;
    double c1c2;

  public:
    LocalTCGradContribution(double *p, double *pa, double *pb,
                            double c1, double c2) :
      pmat(p), pmata(pa), pmatb(pb)
    {
      c1sq = c1*c1;
      c2sq = c2*c2;
      c1c2 = c1*c2;
    }
    ~LocalTCGradContribution() {}

    inline double cont1(int ij, int kl) {
      return pmat[ij]*pmat[kl] +
        c1sq*(pmata[ij]*pmat[kl] + pmat[ij]*pmata[kl]) +
        c2sq*(pmatb[ij]*pmat[kl] + pmat[ij]*pmatb[kl]) +
        0.5*c1sq*pmata[ij]*pmata[kl] +
        0.5*c2sq*pmatb[ij]*pmatb[kl];
    }

    inline double cont2(int ij, int kl) {
      return pmat[ij]*pmat[kl] +
        c1sq*(pmata[ij]*pmat[kl] + pmat[ij]*pmata[kl]) +
        c2sq*(pmatb[ij]*pmat[kl] + pmat[ij]*pmatb[kl]) -
        c1c2*(pmata[ij]*pmatb[kl] + pmatb[ij]*pmata[kl]);
    }
};

}
��������������������mpqc-2.3.1/src/lib/chemistry/qc/scf/tcscf.cc��������������������������������������������������������0000644�0013352�0000144�00000056522�07452522325�020205� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// tcscf.cc --- implementation of the two-configuration SCF class
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 
#include 
#include 

#include 
#include 
#include 
#include 

#include 

#include 

#include 
#include 
#include 

#include 

using namespace std;
using namespace sc;

///////////////////////////////////////////////////////////////////////////
// TCSCF

static ClassDesc TCSCF_cd(
  typeid(TCSCF),"TCSCF",1,"public SCF",
  0, 0, 0);

TCSCF::TCSCF(StateIn& s) :
  SavableState(s),
  SCF(s),
  focka_(this),
  fockb_(this),
  ka_(this),
  kb_(this)
{
  focka_.result_noupdate() = basis_matrixkit()->symmmatrix(so_dimension());
  focka_.restore_state(s);
  focka_.result_noupdate().restore(s);
  
  fockb_.result_noupdate() = basis_matrixkit()->symmmatrix(so_dimension());
  fockb_.restore_state(s);
  fockb_.result_noupdate().restore(s);
  
  ka_.result_noupdate() = basis_matrixkit()->symmmatrix(so_dimension());
  ka_.restore_state(s);
  ka_.result_noupdate().restore(s);
  
  kb_.result_noupdate() = basis_matrixkit()->symmmatrix(so_dimension());
  kb_.restore_state(s);
  kb_.result_noupdate().restore(s);
  
  s.get(user_occupations_);
  s.get(tndocc_);
  s.get(nirrep_);
  s.get(ndocc_);
  s.get(osa_);
  s.get(osb_);
  s.get(occa_);
  s.get(occb_);
  s.get(ci1_);
  s.get(ci2_);

  // now take care of memory stuff
  init_mem(8);
}

TCSCF::TCSCF(const Ref& keyval) :
  SCF(keyval),
  focka_(this),
  fockb_(this),
  ka_(this),
  kb_(this)
{
  focka_.compute()=0;
  focka_.computed()=0;
  
  fockb_.compute()=0;
  fockb_.computed()=0;
  
  ka_.compute()=0;
  ka_.computed()=0;
  
  kb_.compute()=0;
  kb_.computed()=0;
  
  // calculate the total nuclear charge
  double Znuc=molecule()->nuclear_charge();

  // check to see if this is to be a charged molecule
  double charge = keyval->doublevalue("total_charge");
  int nelectrons = (int)(Znuc-charge+1.0e-4);

  // figure out how many doubly occupied shells there are
  if (keyval->exists("ndocc")) {
    tndocc_ = keyval->intvalue("ndocc");
  } else {
    tndocc_ = (nelectrons-2)/2;
    if ((nelectrons-2)%2) {
      ExEnv::err0() << endl << indent
           << "TCSCF::init: Warning, there's a leftover electron.\n"
           << incindent
           << indent << "total_charge = " << charge << endl
           << indent << "total nuclear charge = " << Znuc << endl
           << indent << "ndocc_ = " << tndocc_ << endl << decindent;
    }
  }

  ExEnv::out0() << endl << indent << "TCSCF::init: total charge = "
       << Znuc-2*tndocc_-2 << endl << endl;

  nirrep_ = molecule()->point_group()->char_table().ncomp();

  if (nirrep_==1) {
    ExEnv::err0() << indent << "TCSCF::init: cannot do C1 symmetry\n";
    abort();
  }

  occa_=occb_=1.0;
  ci1_=ci2_ = 0.5*sqrt(2.0);
  
  if (keyval->exists("ci1")) {
    ci1_ = keyval->doublevalue("ci1");
    ci2_ = sqrt(1.0 - ci1_*ci1_);
    occa_ = 2.0*ci1_*ci1_;
    occb_ = 2.0*ci2_*ci2_;
  }

  if (keyval->exists("occa")) {
    occa_ = keyval->doublevalue("occa");
    ci1_ = sqrt(occa_/2.0);
    ci2_ = sqrt(1.0 - ci1_*ci1_);
    occb_ = 2.0*ci2_*ci2_;
  }

  osa_=-1;
  osb_=-1;

  ndocc_ = read_occ(keyval, "docc", nirrep_);
  int *nsocc = read_occ(keyval, "socc", nirrep_);
  if (ndocc_ && nsocc) {
    user_occupations_=1;
    for (int i=0; i < nirrep_; i++) {
      int nsi = nsocc[i];
      if (nsi && osa_<0)
        osa_=i;
      else if (nsi && osb_<0)
        osb_=i;
      else if (nsi) {
        ExEnv::err0() << indent << "TCSCF::init: too many open shells\n";
        abort();
      }
    }
    delete[] nsocc;
  }
  else if (ndocc_ && !nsocc || !ndocc_ && nsocc) {
    ExEnv::outn() << "ERROR: TCSCF: only one of docc and socc specified: "
                 << "give both or none" << endl;
    abort();
  }
  else {
    ndocc_=0;
    user_occupations_=0;
    set_occupations(0);
  }

  int i;
  ExEnv::out0() << indent << "docc = [";
  for (i=0; i < nirrep_; i++)
    ExEnv::out0() << " " << ndocc_[i];
  ExEnv::out0() << " ]\n";

  ExEnv::out0() << indent << "socc = [";
  for (i=0; i < nirrep_; i++)
    ExEnv::out0() << " " << (i==osa_ || i==osb_) ? 1 : 0;
  ExEnv::out0() << " ]\n";

  // check to see if this was done in SCF(keyval)
  if (!keyval->exists("maxiter"))
    maxiter_ = 200;

  if (!keyval->exists("level_shift"))
    level_shift_ = 0.25;

  // now take care of memory stuff
  init_mem(8);
}

TCSCF::~TCSCF()
{
  if (ndocc_) {
    delete[] ndocc_;
    ndocc_=0;
  }
}

void
TCSCF::save_data_state(StateOut& s)
{
  SCF::save_data_state(s);
  
  focka_.save_data_state(s);
  focka_.result_noupdate().save(s);
  
  fockb_.save_data_state(s);
  fockb_.result_noupdate().save(s);
  
  ka_.save_data_state(s);
  ka_.result_noupdate().save(s);
  
  kb_.save_data_state(s);
  kb_.result_noupdate().save(s);
  
  s.put(user_occupations_);
  s.put(tndocc_);
  s.put(nirrep_);
  s.put(ndocc_,nirrep_);
  s.put(osa_);
  s.put(osb_);
  s.put(occa_);
  s.put(occb_);
  s.put(ci1_);
  s.put(ci2_);
}

double
TCSCF::occupation(int ir, int i)
{
  if (i < ndocc_[ir])
    return 2.0;
  else if (ir==osa_ && i==ndocc_[ir])
    return occa_;
  else if (ir==osb_ && i==ndocc_[ir])
    return occb_;
  else
    return 0.0;
}

double
TCSCF::alpha_occupation(int ir, int i)
{
  if (i < ndocc_[ir])
    return 1.0;
  else if (ir==osa_ && i==ndocc_[ir])
    return 0.5*occa_;
  return 0.0;
}

double
TCSCF::beta_occupation(int ir, int i)
{
  if (i < ndocc_[ir])
    return 1.0;
  else if (ir==osb_ && i==ndocc_[ir])
    return 0.5*occb_;
  return 0.0;
}

int
TCSCF::n_fock_matrices() const
{
  return 4;
}

RefSymmSCMatrix
TCSCF::fock(int n)
{
  if (n > 3) {
    ExEnv::err0() << indent
         << "TCSCF::fock: there are only four fock matrices, "
         << scprintf("but fock(%d) was requested\n", n);
    abort();
  }

  if (n==0)
    return focka_.result();
  else if (n==1)
    return fockb_.result();
  else if (n==2)
    return ka_.result();
  else
    return kb_.result();
}

int
TCSCF::spin_polarized()
{
  return 1;
}

void
TCSCF::print(ostream&o) const
{
  int i;
  
  SCF::print(o);

  o << indent << "TCSCF Parameters:\n" << incindent
    << indent << "ndocc = " << tndocc_ << endl
    << indent << scprintf("occa = %f", occa_) << endl
    << indent << scprintf("occb = %f", occb_) << endl
    << indent << scprintf("ci1 = %9.6f", ci1_) << endl
    << indent << scprintf("ci2 = %9.6f", ci2_) << endl
    << indent << "docc = [";
  for (i=0; i < nirrep_; i++)
    o << " " << ndocc_[i];
  o << " ]" << endl
    << indent << "socc = [";
  for (i=0; i < nirrep_; i++)
    o << " " << (i==osa_ || i==osb_) ? 1 : 0;
  o << " ]" << endl << decindent << endl;
}

//////////////////////////////////////////////////////////////////////////////

void
TCSCF::set_occupations(const RefDiagSCMatrix& ev)
{
  if (user_occupations_)
    return;
  
  int i,j;
  
  RefDiagSCMatrix evals;
  
  if (ev.null()) {
    initial_vector(0);
    evals = eigenvalues_.result_noupdate();
  }
  else
    evals = ev;

  // first convert evals to something we can deal with easily
  BlockedDiagSCMatrix *evalsb = require_dynamic_cast(evals,
                                                 "TCSCF::set_occupations");
  
  double **vals = new double*[nirrep_];
  for (i=0; i < nirrep_; i++) {
    int nf=oso_dimension()->blocks()->size(i);
    if (nf) {
      vals[i] = new double[nf];
      evalsb->block(i)->convert(vals[i]);
    } else {
      vals[i] = 0;
    }
  }

  // now loop to find the tndocc_ lowest eigenvalues and populate those
  // MO's
  int *newdocc = new int[nirrep_];
  memset(newdocc,0,sizeof(int)*nirrep_);

  for (i=0; i < tndocc_; i++) {
    // find lowest eigenvalue
    int lir=0,ln=0;
    double lowest=999999999;

    for (int ir=0; ir < nirrep_; ir++) {
      int nf=oso_dimension()->blocks()->size(ir);
      if (!nf)
        continue;
      for (j=0; j < nf; j++) {
        if (vals[ir][j] < lowest) {
          lowest=vals[ir][j];
          lir=ir;
          ln=j;
        }
      }
    }
    vals[lir][ln]=999999999;
    newdocc[lir]++;
  }

  int osa=-1, osb=-1;
  
  for (i=0; i < 2; i++) {
    // find lowest eigenvalue
    int lir=0,ln=0;
    double lowest=999999999;

    for (int ir=0; ir < nirrep_; ir++) {
      int nf=oso_dimension()->blocks()->size(ir);
      if (!nf)
        continue;
      for (j=0; j < nf; j++) {
        if (vals[ir][j] < lowest) {
          lowest=vals[ir][j];
          lir=ir;
          ln=j;
        }
      }
    }
    vals[lir][ln]=999999999;

    if (!i) {
      osa=lir;
    } else {
      if (lir==osa) {
        i--;
        continue;
      }
      osb=lir;
    }
  }

   if (osa > osb) {
     int tmp=osa;
     osa=osb;
     osb=tmp;
   }
  
  // get rid of vals
  for (i=0; i < nirrep_; i++)
    if (vals[i])
      delete[] vals[i];
  delete[] vals;

  if (!ndocc_) {
    ndocc_=newdocc;
    osa_=osa;
    osb_=osb;
  } else {
    // test to see if newocc is different from ndocc_
    for (i=0; i < nirrep_; i++) {
      if (ndocc_[i] != newdocc[i]) {
        ExEnv::err0() << indent << "TCSCF::set_occupations:  WARNING!!!!\n"
             << incindent << indent
             << scprintf("occupations for irrep %d have changed\n", i+1)
             << indent
             << scprintf("ndocc was %d, changed to %d", ndocc_[i], newdocc[i])
             << endl << decindent;
      }
      if (((osa != osa_ && osa != osb_) || (osb != osb_ && osb != osa_))) {
        ExEnv::err0() << indent << "TCSCF::set_occupations:  WARNING!!!!\n"
             << incindent << indent << "open shell occupations have changed"
             << endl << decindent;
        osa_=osa;
        osb_=osb;
        reset_density();
      }
    }

    memcpy(ndocc_,newdocc,sizeof(int)*nirrep_);
    
    delete[] newdocc;
  }
}

void
TCSCF::symmetry_changed()
{
  SCF::symmetry_changed();
  focka_.result_noupdate()=0;
  fockb_.result_noupdate()=0;
  ka_.result_noupdate()=0;
  kb_.result_noupdate()=0;
  nirrep_ = molecule()->point_group()->char_table().ncomp();
  set_occupations(0);
}

//////////////////////////////////////////////////////////////////////////////
//
// scf things
//

void
TCSCF::init_vector()
{
  init_threads();

  // allocate storage for other temp matrices
  cl_dens_ = hcore_.clone();
  cl_dens_.assign(0.0);
  
  cl_dens_diff_ = hcore_.clone();
  cl_dens_diff_.assign(0.0);

  op_densa_ = hcore_.clone();
  op_densa_.assign(0.0);
  
  op_densa_diff_ = hcore_.clone();
  op_densa_diff_.assign(0.0);

  op_densb_ = hcore_.clone();
  op_densb_.assign(0.0);
  
  op_densb_diff_ = hcore_.clone();
  op_densb_diff_.assign(0.0);

  // gmat is in AO basis
  ao_gmata_ = basis()->matrixkit()->symmmatrix(basis()->basisdim());
  ao_gmata_.assign(0.0);

  ao_gmatb_ = ao_gmata_.clone();
  ao_gmatb_.assign(0.0);

  ao_ka_ = ao_gmata_.clone();
  ao_ka_.assign(0.0);

  ao_kb_ = ao_gmata_.clone();
  ao_kb_.assign(0.0);

  // test to see if we need a guess vector
  if (focka_.result_noupdate().null()) {
    focka_ = hcore_.clone();
    focka_.result_noupdate().assign(0.0);
    fockb_ = hcore_.clone();
    fockb_.result_noupdate().assign(0.0);
    ka_ = hcore_.clone();
    ka_.result_noupdate().assign(0.0);
    kb_ = hcore_.clone();
    kb_.result_noupdate().assign(0.0);
  }

  // set up trial vector
  initial_vector(1);

  oso_scf_vector_ = oso_eigenvectors_.result_noupdate();
}

void
TCSCF::done_vector()
{
  done_threads();
  
  cl_dens_ = 0;
  cl_dens_diff_ = 0;
  op_densa_ = 0;
  op_densa_diff_ = 0;
  op_densb_ = 0;
  op_densb_diff_ = 0;

  ao_gmata_ = 0;
  ao_gmatb_ = 0;
  ao_ka_ = 0;
  ao_kb_ = 0;

  oso_scf_vector_ = 0;
}

////////////////////////////////////////////////////////////////////////////

RefSymmSCMatrix
TCSCF::density()
{
  if (!density_.computed()) {
    RefSymmSCMatrix dens(so_dimension(), basis_matrixkit());
    RefSymmSCMatrix dens1(so_dimension(), basis_matrixkit());

    so_density(dens, 2.0);
    dens.scale(2.0);
  
    so_density(dens1, occa_);
    dens1.scale(occa_);
    dens.accumulate(dens1);
  
    so_density(dens1, occb_);
    dens1.scale(occb_);
    dens.accumulate(dens1);
    
    dens1=0;
    
    density_ = dens;
    // only flag the density as computed if the calc is converged
    if (!value_needed()) density_.computed() = 1;
  }

  return density_.result_noupdate();
}

RefSymmSCMatrix
TCSCF::alpha_density()
{
  RefSymmSCMatrix dens(so_dimension(), basis_matrixkit());
  RefSymmSCMatrix dens1(so_dimension(), basis_matrixkit());

  so_density(dens, 2.0);
  so_density(dens1, occa_);
  dens.accumulate(dens1);

  dens.scale(2.0);
  return dens;
}

RefSymmSCMatrix
TCSCF::beta_density()
{
  RefSymmSCMatrix dens(so_dimension(), basis_matrixkit());
  RefSymmSCMatrix dens1(so_dimension(), basis_matrixkit());

  so_density(dens, 2.0);
  so_density(dens1, occb_);
  dens.accumulate(dens1);

  dens.scale(2.0);
  return dens;
}

void
TCSCF::reset_density()
{
  cl_dens_diff_.assign(cl_dens_);
  
  ao_gmata_.assign(0.0);
  op_densa_diff_.assign(op_densa_);

  ao_gmatb_.assign(0.0);
  op_densb_diff_.assign(op_densb_);

  ao_ka_.assign(0.0);
  ao_kb_.assign(0.0);
}

double
TCSCF::new_density()
{
  // copy current density into density diff and scale by -1.  later we'll
  // add the new density to this to get the density difference.
  cl_dens_diff_.assign(cl_dens_);
  cl_dens_diff_.scale(-1.0);

  op_densa_diff_.assign(op_densa_);
  op_densa_diff_.scale(-1.0);

  op_densb_diff_.assign(op_densb_);
  op_densb_diff_.scale(-1.0);

  so_density(cl_dens_, 2.0);
  cl_dens_.scale(2.0);

  so_density(op_densa_, occa_);
  dynamic_cast(op_densa_.pointer())->block(osb_)->assign(0.0);
  op_densa_.scale(2.0);

  so_density(op_densb_, occb_);
  dynamic_cast(op_densb_.pointer())->block(osa_)->assign(0.0);
  op_densb_.scale(2.0);

  cl_dens_diff_.accumulate(cl_dens_);
  op_densa_diff_.accumulate(op_densa_);
  op_densb_diff_.accumulate(op_densb_);

  RefSymmSCMatrix del = cl_dens_diff_.copy();
  del.accumulate(op_densa_diff_);
  del.accumulate(op_densb_diff_);
  
  Ref sp(new SCElementScalarProduct);
  del.element_op(sp.pointer(), del);
  
  double delta = sp->result();
  delta = sqrt(delta/i_offset(cl_dens_diff_.n()));

  return delta;
}

double
TCSCF::scf_energy()
{
  // first calculate the elements of the CI matrix
  SCFEnergy *eop = new SCFEnergy;
  eop->reference();
  Ref op = eop;

  RefSymmSCMatrix t = focka_.result_noupdate().copy();
  t.accumulate(hcore_);

  RefSymmSCMatrix d = cl_dens_.copy();
  d.accumulate(op_densa_);

  t.element_op(op, d);
  double h11 = eop->result();

  t.assign(fockb_.result_noupdate().copy());
  t.accumulate(hcore_);

  d.assign(cl_dens_);
  d.accumulate(op_densb_);

  eop->reset();
  t.element_op(op, d);
  double h22 = eop->result();

  //t = ka_.result_noupdate();
  //eop->reset();
  //t.element_op(op, op_densb_);
  //double h21 = eop->result();

  t = kb_.result_noupdate();
  eop->reset();
  t.element_op(op, op_densa_);
  double h12 = eop->result();
  
  op=0;
  eop->dereference();
  delete eop;

  // now diagonalize the CI matrix to get the coefficients
  RefSCDimension l2 = new SCDimension(2);
  Ref lkit = new LocalSCMatrixKit;
  RefSymmSCMatrix h = lkit->symmmatrix(l2);
  RefSCMatrix hv = lkit->matrix(l2,l2);
  RefDiagSCMatrix hl = lkit->diagmatrix(l2);
  
  h.set_element(0,0,h11);
  h.set_element(1,1,h22);
  h.set_element(1,0,h12);
  h.diagonalize(hl,hv);

  ci1_ = hv.get_element(0,0);
  ci2_ = hv.get_element(1,0);
  double c1c2 = ci1_*ci2_;

  ExEnv::out0() << indent
               << scprintf("c1 = %10.7f c2 = %10.7f", ci1_, ci2_)
               << endl;
  
  occa_ = 2*ci1_*ci1_;
  occb_ = 2*ci2_*ci2_;
  
  double eelec = 0.5*occa_*h11 + 0.5*occb_*h22 + 2.0*c1c2*h12;
  
  return eelec;
}

Ref
TCSCF::extrap_data()
{
  RefSymmSCMatrix *m = new RefSymmSCMatrix[4];
  m[0] = focka_.result_noupdate();
  m[1] = fockb_.result_noupdate();
  m[2] = ka_.result_noupdate();
  m[3] = kb_.result_noupdate();
  
  Ref data = new SymmSCMatrixNSCExtrapData(4, m);
  delete[] m;
  
  return data;
}

RefSymmSCMatrix
TCSCF::effective_fock()
{
  // use fock() instead of cl_fock_ just in case this is called from
  // someplace outside SCF::compute_vector()
  RefSymmSCMatrix mofocka(oso_dimension(), basis_matrixkit());
  mofocka.assign(0.0);

  RefSymmSCMatrix mofockb(oso_dimension(), basis_matrixkit());
  mofockb.assign(0.0);

  RefSymmSCMatrix moka = mofocka.clone();
  moka.assign(0.0);

  RefSymmSCMatrix mokb = mofocka.clone();
  mokb.assign(0.0);

  // use eigenvectors if oso_scf_vector_ is null
  RefSCMatrix vec;
  if (oso_scf_vector_.null()) {
    vec = eigenvectors();
  } else {
    vec = so_to_orthog_so().t() * oso_scf_vector_;
  }
  mofocka.accumulate_transform(vec, fock(0),
                               SCMatrix::TransposeTransform);
  mofockb.accumulate_transform(vec, fock(1),
                               SCMatrix::TransposeTransform);
  moka.accumulate_transform(vec, fock(2),
                            SCMatrix::TransposeTransform);
  mokb.accumulate_transform(vec, fock(3),
                            SCMatrix::TransposeTransform);
  
  mofocka.scale(ci1_*ci1_);
  mofockb.scale(ci2_*ci2_);
  moka.scale(ci1_*ci2_);
  mokb.scale(ci1_*ci2_);

  RefSymmSCMatrix mofock = mofocka.copy();
  mofock.accumulate(mofockb);

  BlockedSymmSCMatrix *F = dynamic_cast(mofock.pointer());
  BlockedSymmSCMatrix *Fa = dynamic_cast(mofocka.pointer());
  BlockedSymmSCMatrix *Fb = dynamic_cast(mofockb.pointer());
  BlockedSymmSCMatrix *Ka = dynamic_cast(moka.pointer());
  BlockedSymmSCMatrix *Kb = dynamic_cast(mokb.pointer());
  
  double scalea = (fabs(ci1_) < fabs(ci2_)) ? 1.0/(ci1_*ci1_ + 0.05) : 1.0;
  double scaleb = (fabs(ci2_) < fabs(ci1_)) ? 1.0/(ci2_*ci2_ + 0.05) : 1.0;

  for (int b=0; b < Fa->nblocks(); b++) {
    if (b==osa_) {
      RefSymmSCMatrix f = F->block(b);
      RefSymmSCMatrix fa = Fa->block(b);
      RefSymmSCMatrix fb = Fb->block(b);
      RefSymmSCMatrix kb = Kb->block(b);

      int i,j;

      i=ndocc_[b];
      for (j=0; j < ndocc_[b]; j++) 
        f->set_element(i,j,
                       scaleb*(fb->get_element(i,j)-kb->get_element(i,j)));

      j=ndocc_[b];
      for (i=ndocc_[b]+1; i < f->n(); i++)
        f->set_element(i,j,
                       scalea*(fa->get_element(i,j)+kb->get_element(i,j)));
      
    } else if (b==osb_) {
      RefSymmSCMatrix f = F->block(b);
      RefSymmSCMatrix fa = Fa->block(b);
      RefSymmSCMatrix fb = Fb->block(b);
      RefSymmSCMatrix ka = Ka->block(b);

      int i,j;

      i=ndocc_[b];
      for (j=0; j < ndocc_[b]; j++) 
        f->set_element(i,j,
                       scalea*(fa->get_element(i,j)-ka->get_element(i,j)));

      j=ndocc_[b];
      for (i=ndocc_[b]+1; i < f->n(); i++)
        f->set_element(i,j,
                       scaleb*(fb->get_element(i,j)+ka->get_element(i,j)));
    }
  }

  return mofock;
}

/////////////////////////////////////////////////////////////////////////////

void
TCSCF::init_gradient()
{
  // presumably the eigenvectors have already been computed by the time
  // we get here
  oso_scf_vector_ = oso_eigenvectors_.result_noupdate();
}

void
TCSCF::done_gradient()
{
  cl_dens_=0;
  op_densa_=0;
  op_densb_=0;
  oso_scf_vector_ = 0;
}

/////////////////////////////////////////////////////////////////////////////

// MO lagrangian
//       c    o   v
//  c  |2*FC|2*FC|0|
//     -------------
//  o  |2*FC| FO |0|
//     -------------
//  v  | 0  |  0 |0|
//
RefSymmSCMatrix
TCSCF::lagrangian()
{
  RefSCMatrix vec = so_to_orthog_so().t() * oso_scf_vector_;

  RefSymmSCMatrix mofocka = focka_.result_noupdate().clone();
  mofocka.assign(0.0);
  mofocka.accumulate_transform(vec, focka_.result_noupdate(),
                               SCMatrix::TransposeTransform);
  mofocka.scale(ci1_*ci1_);

  RefSymmSCMatrix mofockb = mofocka.clone();
  mofockb.assign(0.0);
  mofockb.accumulate_transform(vec, fockb_.result_noupdate(),
                               SCMatrix::TransposeTransform);
  mofockb.scale(ci2_*ci2_);

  // FOa = c1^2*Fa + c1c2*Kb
  RefSymmSCMatrix moka = mofocka.clone();
  moka.assign(0.0);
  moka.accumulate_transform(vec, kb_.result_noupdate(),
                            SCMatrix::TransposeTransform);
  moka.scale(ci1_*ci2_);
  moka.accumulate(mofocka);

  // FOb = c1^2*Fb + c1c2*Ka
  RefSymmSCMatrix mokb = mofocka.clone();
  mokb.assign(0.0);
  mokb.accumulate_transform(vec, ka_.result_noupdate(),
                            SCMatrix::TransposeTransform);
  mokb.scale(ci1_*ci2_);
  mokb.accumulate(mofockb);

  dynamic_cast(moka.pointer())->block(osb_)->assign(0.0);
  dynamic_cast(mokb.pointer())->block(osa_)->assign(0.0);
  
  moka.accumulate(mokb);
  mokb=0;

  // FC = c1^2*Fa + c2^2*Fb
  mofocka.accumulate(mofockb);
  mofockb=0;
  
  Ref op = new MOLagrangian(this);
  mofocka.element_op(op, moka);
  moka=0;
  mofocka.scale(2.0);

  // transform MO lagrangian to SO basis
  RefSymmSCMatrix so_lag(so_dimension(), basis_matrixkit());
  so_lag.assign(0.0);
  so_lag.accumulate_transform(vec, mofocka);
  
  // and then from SO to AO
  Ref pl = integral()->petite_list();
  RefSymmSCMatrix ao_lag = pl->to_AO_basis(so_lag);

  ao_lag.scale(-1.0);

  return ao_lag;
}

RefSymmSCMatrix
TCSCF::gradient_density()
{
  cl_dens_ = basis_matrixkit()->symmmatrix(so_dimension());
  op_densa_ = cl_dens_.clone();
  op_densb_ = cl_dens_.clone();
  
  so_density(cl_dens_, 2.0);
  cl_dens_.scale(2.0);
  
  so_density(op_densa_, occa_);
  op_densa_.scale(occa_);
  
  so_density(op_densb_, occb_);
  op_densb_.scale(occb_);
  
  dynamic_cast(op_densa_.pointer())->block(osb_)->assign(0.0);
  dynamic_cast(op_densb_.pointer())->block(osa_)->assign(0.0);
  
  Ref pl = integral()->petite_list(basis());
  
  cl_dens_ = pl->to_AO_basis(cl_dens_);
  op_densa_ = pl->to_AO_basis(op_densa_);
  op_densb_ = pl->to_AO_basis(op_densb_);

  RefSymmSCMatrix tdens = cl_dens_.copy();
  tdens.accumulate(op_densa_);
  tdens.accumulate(op_densb_);

  op_densa_.scale(2.0/occa_);
  op_densb_.scale(2.0/occb_);
  
  return tdens;
}

/////////////////////////////////////////////////////////////////////////////

void
TCSCF::init_hessian()
{
}

void
TCSCF::done_hessian()
{
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/scf/tcscf.h���������������������������������������������������������0000644�0013352�0000144�00000006203�07452522325�020036� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// tcscf.h --- definition of the two-configuration SCF class
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_scf_tcscf_h
#define _chemistry_qc_scf_tcscf_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

namespace sc {

// //////////////////////////////////////////////////////////////////////////

class TCSCF: public SCF {
 protected:
    int user_occupations_;
    int tndocc_;
    int nirrep_;
    int *ndocc_;
    int osa_;
    int osb_;

    double occa_;
    double occb_;

    double ci1_;
    double ci2_;

    ResultRefSymmSCMatrix focka_;
    ResultRefSymmSCMatrix fockb_;
    ResultRefSymmSCMatrix ka_;
    ResultRefSymmSCMatrix kb_;
    
  public:
    TCSCF(StateIn&);
    TCSCF(const Ref&);
    ~TCSCF();

    void save_data_state(StateOut&);

    void print(std::ostream&o=ExEnv::out0()) const;

    double occupation(int ir, int vectornum);
    double alpha_occupation(int irrep, int vectornum);
    double beta_occupation(int irrep, int vectornum);

    int n_fock_matrices() const;
    RefSymmSCMatrix fock(int);
    RefSymmSCMatrix effective_fock();
    RefSymmSCMatrix density();
    RefSymmSCMatrix alpha_density();
    RefSymmSCMatrix beta_density();

    void symmetry_changed();
    
    int spin_polarized();

  protected:
    // these are temporary data, so they should not be checkpointed
    RefSymmSCMatrix cl_dens_;
    RefSymmSCMatrix cl_dens_diff_;
    RefSymmSCMatrix op_densa_;
    RefSymmSCMatrix op_densa_diff_;
    RefSymmSCMatrix op_densb_;
    RefSymmSCMatrix op_densb_diff_;

    RefSymmSCMatrix ao_gmata_;
    RefSymmSCMatrix ao_gmatb_;
    RefSymmSCMatrix ao_ka_;
    RefSymmSCMatrix ao_kb_;
    
    RefSymmSCMatrix cl_hcore_;
    
    void set_occupations(const RefDiagSCMatrix& evals);

    // scf things
    void init_vector();
    void done_vector();
    void reset_density();
    double new_density();
    double scf_energy();

    Ref extrap_data();
    
    // gradient things
    void init_gradient();
    void done_gradient();

    RefSymmSCMatrix lagrangian();
    RefSymmSCMatrix gradient_density();

    // hessian things
    void init_hessian();
    void done_hessian();
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/scf/tmplinst.cc�����������������������������������������������������0000644�0013352�0000144�00000004460�07452522325�020747� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������
#ifdef HAVE_CONFIG_H
#include 
#endif

#ifdef EXPLICIT_TEMPLATE_INSTANTIATION

#include 
#include 
#include 
#include 
#include 

#include 
#include 
#include 
#include 
#include 

using namespace sc;

template class GBuild;
template class GBuild;

template class LocalGBuild;
template class LocalGBuild;

template class TBGrad;
template class LocalTBGrad;

///////////////////////////////////////////////////////////////////////////

template class GBuild;
template class GBuild;
template class LocalGBuild;
template class LocalGBuild;

template class TBGrad;
template class LocalTBGrad;

///////////////////////////////////////////////////////////////////////////

template class GBuild;
template class GBuild;
template class LocalGBuild;
template class LocalGBuild;

template class TBGrad;
template class LocalTBGrad;

///////////////////////////////////////////////////////////////////////////

template class GBuild;
template class GBuild;
template class LocalGBuild;
template class LocalGBuild;

template class TBGrad;
template class LocalTBGrad;

///////////////////////////////////////////////////////////////////////////

template class GBuild;
template class GBuild;
template class LocalGBuild;
template class LocalGBuild;

template class TBGrad;
template class LocalTBGrad;

#endif
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/scf/uhf.cc����������������������������������������������������������0000644�0013352�0000144�00000020543�07461573063�017664� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// uhf.cc --- implementation of the unrestricted Hartree-Fock class
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 
#include 
#include 

#include 

#include 
#include 
#include 

using namespace std;
using namespace sc;

///////////////////////////////////////////////////////////////////////////
// UHF

static ClassDesc UHF_cd(
  typeid(UHF),"UHF",1,"public UnrestrictedSCF",
  0, create, create);

UHF::UHF(StateIn& s) :
  SavableState(s),
  UnrestrictedSCF(s)
{
}

UHF::UHF(const Ref& keyval) :
  UnrestrictedSCF(keyval)
{
}

UHF::~UHF()
{
}

void
UHF::save_data_state(StateOut& s)
{
  UnrestrictedSCF::save_data_state(s);
}

int
UHF::value_implemented() const
{
  return 1;
}

int
UHF::gradient_implemented() const
{
  return 1;
}

void
UHF::print(ostream&o) const
{
  UnrestrictedSCF::print(o);
}

//////////////////////////////////////////////////////////////////////////////

void
UHF::two_body_energy(double &ec, double &ex)
{
  tim_enter("uhf e2");
  ec = 0.0;
  ex = 0.0;
  if (local_ || local_dens_) {
    // grab the data pointers from the G and P matrices
    double *apmat;
    double *bpmat;
    tim_enter("local data");
    RefSymmSCMatrix adens = alpha_ao_density();
    RefSymmSCMatrix bdens = beta_ao_density();
    adens->scale(2.0);
    adens->scale_diagonal(0.5);
    bdens->scale(2.0);
    bdens->scale_diagonal(0.5);
    RefSymmSCMatrix aptmp = get_local_data(adens, apmat, SCF::Read);
    RefSymmSCMatrix bptmp = get_local_data(bdens, bpmat, SCF::Read);
    tim_exit("local data");

    // initialize the two electron integral classes
    Ref tbi = integral()->electron_repulsion();
    tbi->set_integral_storage(0);

    signed char * pmax = init_pmax(apmat);
  
    LocalUHFEnergyContribution lclc(apmat, bpmat);
    Ref pl = integral()->petite_list();
    LocalGBuild
      gb(lclc, tbi, pl, basis(), scf_grp_, pmax,
         desired_value_accuracy()/100.0);
    gb.run();

    delete[] pmax;

    ec = lclc.ec;
    ex = lclc.ex;
  }
  else {
    ExEnv::err0() << indent << "Cannot yet use anything but Local matrices\n";
    abort();
  }
  tim_exit("uhf e2");
}

//////////////////////////////////////////////////////////////////////////////

void
UHF::ao_fock(double accuracy)
{
  Ref pl = integral()->petite_list(basis());
  
  // calculate G.  First transform diff_densa_ to the AO basis, then
  // scale the off-diagonal elements by 2.0
  RefSymmSCMatrix dda = diff_densa_;
  diff_densa_ = pl->to_AO_basis(dda);
  diff_densa_->scale(2.0);
  diff_densa_->scale_diagonal(0.5);

  RefSymmSCMatrix ddb = diff_densb_;
  diff_densb_ = pl->to_AO_basis(ddb);
  diff_densb_->scale(2.0);
  diff_densb_->scale_diagonal(0.5);

  // now try to figure out the matrix specialization we're dealing with
  // if we're using Local matrices, then there's just one subblock, or
  // see if we can convert G and P to local matrices
  if (local_ || local_dens_) {
    double *gmat, *gmato, *pmat, *pmato;
    
    // grab the data pointers from the G and P matrices
    RefSymmSCMatrix gtmp = get_local_data(gmata_, gmat, SCF::Accum);
    RefSymmSCMatrix ptmp = get_local_data(diff_densa_, pmat, SCF::Read);
    RefSymmSCMatrix gotmp = get_local_data(gmatb_, gmato, SCF::Accum);
    RefSymmSCMatrix potmp = get_local_data(diff_densb_, pmato, SCF::Read);

    signed char * pmax = init_pmax(pmat);
  
//      LocalUHFContribution lclc(gmat, pmat, gmato, pmato);
//      LocalGBuild
//        gb(lclc, tbi_, pl, basis(), scf_grp_, pmax,
//           desired_value_accuracy()/100.0);
//      gb.run();
    int i;
    int nthread = threadgrp_->nthread();
    LocalGBuild **gblds =
      new LocalGBuild*[nthread];
    LocalUHFContribution **conts = new LocalUHFContribution*[nthread];
    
    double **gmats = new double*[nthread];
    gmats[0] = gmat;
    double **gmatos = new double*[nthread];
    gmatos[0] = gmato;
    
    Ref bs = basis();
    int ntri = i_offset(bs->nbasis());

    double gmat_accuracy = accuracy;
    if (min_orthog_res() < 1.0) { gmat_accuracy *= min_orthog_res(); }

    for (i=0; i < nthread; i++) {
      if (i) {
        gmats[i] = new double[ntri];
        memset(gmats[i], 0, sizeof(double)*ntri);
        gmatos[i] = new double[ntri];
        memset(gmatos[i], 0, sizeof(double)*ntri);
      }
      conts[i] = new LocalUHFContribution(gmats[i], pmat, gmatos[i], pmato);
      gblds[i] = new LocalGBuild(*conts[i], tbis_[i],
        pl, bs, scf_grp_, pmax, gmat_accuracy, nthread, i
        );

      threadgrp_->add_thread(i, gblds[i]);
    }

    tim_enter("start thread");
    if (threadgrp_->start_threads() < 0) {
      ExEnv::err0() << indent
           << "UHF: error starting threads" << endl;
      abort();
    }
    tim_exit("start thread");

    tim_enter("stop thread");
    if (threadgrp_->wait_threads() < 0) {
      ExEnv::err0() << indent
           << "UHF: error waiting for threads" << endl;
      abort();
    }
    tim_exit("stop thread");
      
    double tnint=0;
    for (i=0; i < nthread; i++) {
      tnint += gblds[i]->tnint;

      if (i) {
        for (int j=0; j < ntri; j++) {
          gmat[j] += gmats[i][j];
          gmato[j] += gmatos[i][j];
        }
        delete[] gmats[i];
        delete[] gmatos[i];
      }

      delete gblds[i];
      delete conts[i];
    }

    delete[] gmats;
    delete[] gmatos;
    delete[] gblds;
    delete[] conts;

    delete[] pmax;

    scf_grp_->sum(&tnint, 1, 0, 0);
    ExEnv::out0() << indent << scprintf("%20.0f integrals\n", tnint);
    
    // if we're running on multiple processors, then sum the G matrices
    if (scf_grp_->n() > 1) {
      scf_grp_->sum(gmat, i_offset(basis()->nbasis()));
      scf_grp_->sum(gmato, i_offset(basis()->nbasis()));
    }
    
    // if we're running on multiple processors, or we don't have local
    // matrices, then accumulate gtmp back into G
    if (!local_ || scf_grp_->n() > 1) {
      gmata_->convert_accumulate(gtmp);
      gmatb_->convert_accumulate(gotmp);
    }
  }

  // for now quit
  else {
    ExEnv::err0() << indent << "Cannot yet use anything but Local matrices\n";
    abort();
  }
  
  // get rid of AO delta P
  diff_densa_ = dda;
  dda = diff_densa_.clone();

  diff_densb_ = ddb;
  ddb = diff_densb_.clone();

  // now symmetrize the skeleton G matrix, placing the result in dda
  RefSymmSCMatrix skel_gmat = gmata_.copy();
  skel_gmat.scale(1.0/(double)pl->order());
  pl->symmetrize(skel_gmat,dda);

  skel_gmat = gmatb_.copy();
  skel_gmat.scale(1.0/(double)pl->order());
  pl->symmetrize(skel_gmat,ddb);
  
  // Fa = H+Ga
  focka_.result_noupdate().assign(hcore_);
  focka_.result_noupdate().accumulate(dda);

  // Fb = H+Gb
  fockb_.result_noupdate().assign(hcore_);
  fockb_.result_noupdate().accumulate(ddb);

  dda.assign(0.0);
  accumddh_->accum(dda);
  focka_.result_noupdate().accumulate(dda);
  fockb_.result_noupdate().accumulate(dda);

  focka_.computed()=1;
  fockb_.computed()=1;
}

/////////////////////////////////////////////////////////////////////////////

void
UHF::two_body_deriv(double * tbgrad)
{
  two_body_deriv_hf(tbgrad, 1.0);
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
�������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/scf/uhf.h�����������������������������������������������������������0000644�0013352�0000144�00000003667�10161342723�017522� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// uhf.h --- definition of the unrestricted Hartree-Fock class
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_scf_uhf_h
#define _chemistry_qc_scf_uhf_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

namespace sc {

// //////////////////////////////////////////////////////////////////////////

/**
   This provides an unrestricted Hartree-Fock implementation.
*/
class UHF: public UnrestrictedSCF {
  public:
    UHF(StateIn&);
    /**
       The UHF KeyVal constructor reads no keywords.  All necessary
       information is gathered by base class KeyVal constructors.
    */
    UHF(const Ref&);
    ~UHF();

    void save_data_state(StateOut&);

    void print(std::ostream&o=ExEnv::out0()) const;

    void two_body_energy(double &ec, double &ex);

    int value_implemented() const;
    int gradient_implemented() const;

  protected:
    void ao_fock(double accuracy);
    void two_body_deriv(double*);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
�������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/scf/uhftmpl.h�������������������������������������������������������0000644�0013352�0000144�00000005155�07452522325�020420� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������
namespace sc {

class LocalUHFContribution {
  private:
    double * const gmata;
    double * const gmatb;
    double * const pmata;
    double * const pmatb;

  public:
    LocalUHFContribution(double *ga, double *pa, double *gb, double *pb) :
      gmata(ga), gmatb(gb), pmata(pa), pmatb(pb) {}
    ~LocalUHFContribution() {}

    void set_bound(double,double) {};

    inline void cont1(int ij, int kl, double val) {
      gmata[ij] += val*(pmata[kl]+pmatb[kl]);
      gmata[kl] += val*(pmata[ij]+pmatb[ij]);

      gmatb[ij] += val*(pmata[kl]+pmatb[kl]);
      gmatb[kl] += val*(pmata[ij]+pmatb[ij]);
    }
    
    inline void cont2(int ij, int kl, double val) {
      val *= 0.5;
      gmata[ij] -= val*pmata[kl];
      gmata[kl] -= val*pmata[ij];

      gmatb[ij] -= val*pmatb[kl];
      gmatb[kl] -= val*pmatb[ij];
    }
    
    inline void cont3(int ij, int kl, double val) {
      gmata[ij] -= val*pmata[kl];
      gmata[kl] -= val*pmata[ij];

      gmatb[ij] -= val*pmatb[kl];
      gmatb[kl] -= val*pmatb[ij];
    }
    
    inline void cont4(int ij, int kl, double val) {
      cont1(ij,kl,val);
      cont2(ij,kl,val);
    }
    
    inline void cont5(int ij, int kl, double val) {
      cont1(ij,kl,val);
      cont3(ij,kl,val);
    }
};

class LocalUHFEnergyContribution {
  private:
    double * const pmata;
    double * const pmatb;

  public:
    double ec;
    double ex;
    
    LocalUHFEnergyContribution(double *a, double *b) : pmata(a), pmatb(b) {
      ec=ex=0;
    }

    ~LocalUHFEnergyContribution() {}

    void set_bound(double,double) {};

    inline void cont1(int ij, int kl, double val) {
      ec += val*(pmata[ij]+pmatb[ij])*(pmata[kl]+pmatb[kl]);
    }
    
    inline void cont2(int ij, int kl, double val) {
      ex -= 0.5*val*(pmata[ij]*pmata[kl]+pmatb[ij]*pmatb[kl]);
    }
    
    inline void cont3(int ij, int kl, double val) {
      ex -= val*(pmata[ij]*pmata[kl]+pmatb[ij]*pmatb[kl]);
    }
    
    inline void cont4(int ij, int kl, double val) {
      cont1(ij,kl,val);
      cont2(ij,kl,val);
    }
    
    inline void cont5(int ij, int kl, double val) {
      cont1(ij,kl,val);
      cont3(ij,kl,val);
    }
};

class LocalUHFGradContribution {
  private:
    double * const pmata;
    double * const pmatb;

  public:
    LocalUHFGradContribution(double *a, double *b) : pmata(a), pmatb(b) {}
    ~LocalUHFGradContribution() {}

    inline double cont1(int ij, int kl) {
      return (pmata[ij]*pmata[kl])+(pmatb[ij]*pmatb[kl]) +
             (pmata[ij]*pmatb[kl])+(pmatb[ij]*pmata[kl]);
    }

    inline double cont2(int ij, int kl) {
      return 2*((pmata[ij]*pmata[kl])+(pmatb[ij]*pmatb[kl]));
    }
};

}
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/scf/uscf.cc���������������������������������������������������������0000644�0013352�0000144�00000103543�10323523665�020036� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// uscf.cc --- implementation of the UnrestrictedSCF abstract base class
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#include 
#include 
#include 

#include 

#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 

#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

namespace sc {

///////////////////////////////////////////////////////////////////////////
// UnrestrictedSCF

static ClassDesc UnrestrictedSCF_cd(
  typeid(UnrestrictedSCF),"UnrestrictedSCF",2,"public SCF",
  0, 0, 0);

UnrestrictedSCF::UnrestrictedSCF(StateIn& s) :
  SavableState(s),
  SCF(s),
  oso_eigenvectors_beta_(this),
  eigenvalues_beta_(this),
  focka_(this),
  fockb_(this)
{
  need_vec_ = 1;
  compute_guess_ = 0;

  oso_eigenvectors_beta_.result_noupdate() =
    basis_matrixkit()->matrix(so_dimension(), oso_dimension());
  oso_eigenvectors_beta_.restore_state(s);
  oso_eigenvectors_beta_.result_noupdate().restore(s);

  eigenvalues_beta_.result_noupdate() =
    basis_matrixkit()->diagmatrix(oso_dimension());
  eigenvalues_beta_.restore_state(s);
  eigenvalues_beta_.result_noupdate().restore(s);

  focka_.result_noupdate() =
    basis_matrixkit()->symmmatrix(so_dimension());
  focka_.restore_state(s);
  focka_.result_noupdate().restore(s);

  fockb_.result_noupdate() =
    basis_matrixkit()->symmmatrix(so_dimension());
  fockb_.restore_state(s);
  fockb_.result_noupdate().restore(s);

  s.get(user_occupations_);
  s.get(tnalpha_);
  s.get(tnbeta_);
  s.get(nirrep_);
  s.get(nalpha_);
  s.get(nbeta_);

  if (s.version(::class_desc()) >= 2) {
    s.get(initial_nalpha_);
    s.get(initial_nbeta_);
    most_recent_pg_ << SavableState::restore_state(s);
  } else {
    initial_nalpha_ = new int[nirrep_];
    memcpy(initial_nalpha_, nalpha_, sizeof(int)*nirrep_);
    initial_nbeta_ = new int[nirrep_];
    memcpy(initial_nbeta_, nbeta_, sizeof(int)*nirrep_);
  }

  init_mem(4);
}

UnrestrictedSCF::UnrestrictedSCF(const Ref& keyval) :
  SCF(keyval),
  oso_eigenvectors_beta_(this),
  eigenvalues_beta_(this),
  focka_(this),
  fockb_(this)
{
  int i;
  
  double acc = oso_eigenvectors_.desired_accuracy();
  oso_eigenvectors_beta_.set_desired_accuracy(acc);
  eigenvalues_beta_.set_desired_accuracy(acc);

  if (oso_eigenvectors_beta_.desired_accuracy() < DBL_EPSILON) {
    oso_eigenvectors_beta_.set_desired_accuracy(DBL_EPSILON);
    eigenvalues_beta_.set_desired_accuracy(DBL_EPSILON);
  }

  focka_.compute()=0;
  focka_.computed()=0;
  fockb_.compute()=0;
  fockb_.computed()=0;

  // calculate the total nuclear charge
  double Znuc=molecule()->nuclear_charge();

  // check to see if this is to be a charged molecule
  double charge = keyval->doublevalue("total_charge");
  int nelectrons = (int)(Znuc-charge+1.0e-4);

  // first let's try to figure out how many open shells there are
  if (keyval->exists("multiplicity")) {
    int mult = keyval->intvalue("multiplicity");
    if (mult < 1) {
      ExEnv::err0() << endl << indent
           << "USCF::init: bad value for multiplicity: " << mult << endl
           << indent << "assuming singlet" << endl;
      mult=1;
    }
    
    // for singlet, triplet, etc. we need an even number of electrons
    // for doublet, quartet, etc. we need an odd number of electrons
    if ((mult%2 && nelectrons%2) || (!(mult%2) && !(nelectrons%2))) {
      ExEnv::err0() << endl << indent
           << "USCF::init: Warning, there's a leftover electron..."
           << " I'm going to get rid of it" << endl
           << incindent << indent << "total_charge = " << charge << endl
           << indent << "total nuclear charge = " << Znuc << endl
           << indent << "multiplicity = " << mult << endl << decindent;
      nelectrons--;
    }
    if (mult%2)
      tnalpha_ = nelectrons/2 + (mult-1)/2;
    else
      tnalpha_ = nelectrons/2 + mult/2;

  } else {
    // if there's an odd number of electrons, then do a doublet, otherwise
    // do a triplet
    tnalpha_=nelectrons/2+1;
  }

  tnbeta_ = nelectrons-tnalpha_;
  
  ExEnv::out0() << endl << indent
       << "USCF::init: total charge = " << Znuc-tnalpha_-tnbeta_
       << endl << endl;

  nirrep_ = molecule()->point_group()->char_table().ncomp();

  nalpha_ = read_occ(keyval, "alpha", nirrep_);
  nbeta_ = read_occ(keyval, "beta", nirrep_);
  if (nalpha_ && nbeta_) {
    tnalpha_ = 0;
    tnbeta_ = 0;
    user_occupations_=1;
    for (i=0; i < nirrep_; i++) {
      tnalpha_ += nalpha_[i];
      tnbeta_ += nbeta_[i];
    }
    initial_nalpha_ = new int[nirrep_];
    memcpy(initial_nalpha_, nalpha_, sizeof(int)*nirrep_);
    initial_nbeta_ = new int[nirrep_];
    memcpy(initial_nbeta_, nbeta_, sizeof(int)*nirrep_);
  }
  else if (nalpha_ && !nbeta_ || !nalpha_ && nbeta_) {
    ExEnv::out0() << "ERROR: USCF: only one of alpha and beta specified: "
                 << "give both or none" << endl;
    abort();
  }
  else {
    initial_nalpha_=0;
    initial_nbeta_=0;
    nalpha_=0;
    nbeta_=0;
    user_occupations_=0;
    set_occupations(0,0);
  }

  ExEnv::out0() << indent << "alpha = [";
  for (i=0; i < nirrep_; i++)
    ExEnv::out0() << " " << nalpha_[i];
  ExEnv::out0() << " ]\n";

  ExEnv::out0() << indent << "beta  = [";
  for (i=0; i < nirrep_; i++)
    ExEnv::out0() << " " << nbeta_[i];
  ExEnv::out0() << " ]\n";

  // check to see if this was done in SCF(keyval)
  if (!keyval->exists("maxiter"))
    maxiter_ = 100;

  if (!keyval->exists("level_shift"))
    level_shift_ = 0.25;

  // now take care of memory stuff
  init_mem(4);
}

UnrestrictedSCF::~UnrestrictedSCF()
{
  if (nalpha_) {
    delete[] nalpha_;
    nalpha_=0;
  }
  if (nbeta_) {
    delete[] nbeta_;
    nbeta_=0;
  }
  delete[] initial_nalpha_;
  delete[] initial_nbeta_;
}

void
UnrestrictedSCF::save_data_state(StateOut& s)
{
  SCF::save_data_state(s);
  oso_eigenvectors_beta_.save_data_state(s);
  oso_eigenvectors_beta_.result_noupdate().save(s);
  eigenvalues_beta_.save_data_state(s);
  eigenvalues_beta_.result_noupdate().save(s);
  focka_.save_data_state(s);
  focka_.result_noupdate().save(s);
  fockb_.save_data_state(s);
  fockb_.result_noupdate().save(s);

  s.put(user_occupations_);
  s.put(tnalpha_);
  s.put(tnbeta_);
  s.put(nirrep_);
  s.put(nalpha_, nirrep_);
  s.put(nbeta_, nirrep_);

  s.put(initial_nalpha_,initial_pg_->char_table().ncomp());
  s.put(initial_nbeta_,initial_pg_->char_table().ncomp());
  SavableState::save_state(most_recent_pg_.pointer(),s);
}

double
UnrestrictedSCF::occupation(int ir, int i)
{
  abort();
  return 0;
}

double
UnrestrictedSCF::alpha_occupation(int ir, int i)
{
  if (i < nalpha_[ir]) return 1.0;
  return 0.0;
}

double
UnrestrictedSCF::beta_occupation(int ir, int i)
{
  if (i < nbeta_[ir]) return 1.0;
  return 0.0;
}

RefSCMatrix
UnrestrictedSCF::eigenvectors()
{
  abort();
  return 0;
}

RefDiagSCMatrix
UnrestrictedSCF::eigenvalues()
{
  abort();
  return 0;
}

RefSCMatrix
UnrestrictedSCF::oso_alpha_eigenvectors()
{
  return oso_eigenvectors_.result();
}

RefSCMatrix
UnrestrictedSCF::alpha_eigenvectors()
{
  return so_to_orthog_so().t() * oso_eigenvectors_.result();
}

RefDiagSCMatrix
UnrestrictedSCF::alpha_eigenvalues()
{
  return eigenvalues_.result();
}

RefSCMatrix
UnrestrictedSCF::oso_beta_eigenvectors()
{
  return oso_eigenvectors_beta_.result();
}

RefSCMatrix
UnrestrictedSCF::beta_eigenvectors()
{
  return so_to_orthog_so().t() * oso_eigenvectors_beta_.result();
}

RefDiagSCMatrix
UnrestrictedSCF::beta_eigenvalues()
{
  return eigenvalues_beta_.result();
}

int
UnrestrictedSCF::spin_polarized()
{
  return 1;
}

int
UnrestrictedSCF::spin_unrestricted()
{
  return 1;
}

int
UnrestrictedSCF::n_fock_matrices() const
{
  return 2;
}

RefSymmSCMatrix
UnrestrictedSCF::fock(int n)
{
  if (n > 1) {
    ExEnv::err0() << indent
         << "USCF::fock: there are only two fock matrices, "
         << scprintf("but fock(%d) was requested\n",n);
    abort();
  }

  if (n==0)
    return focka_.result();
  else
    return fockb_.result();
}

void
UnrestrictedSCF::print(ostream&o) const
{
  int i;

  SCF::print(o);
  o << indent << "UnrestrictedSCF Parameters:\n" << incindent
    << indent << "charge = " << molecule()->nuclear_charge()
                                - tnalpha_ - tnbeta_ << endl
    << indent << "nalpha = " << tnalpha_ << endl
    << indent << "nbeta = " << tnbeta_ << endl
    << indent << "alpha = [";

  for (i=0; i < nirrep_; i++)
    o << " " << nalpha_[i];
  o << " ]" << endl;

  o << indent << "beta  = [";
  for (i=0; i < nirrep_; i++)
    o << " " << nbeta_[i];
  o << " ]" << endl << decindent << endl;
}

//////////////////////////////////////////////////////////////////////////////

void
UnrestrictedSCF::initial_vector(int needv)
{
  if (need_vec_) {
    if (always_use_guess_wfn_ || oso_eigenvectors_.result_noupdate().null()) {
      // if guess_wfn_ is non-null then try to get a guess vector from it.
      // First check that the same basis is used...if not, then project the
      // guess vector into the present basis.
      // right now the check is crude...there should be an equiv member in
      // GaussianBasisSet
      if (guess_wfn_.nonnull()) {
        if (guess_wfn_->basis()->nbasis() == basis()->nbasis()) {
          ExEnv::out0() << indent
               << "Using guess wavefunction as starting vector" << endl;

          // indent output of eigenvectors() call if there is any
          ExEnv::out0() << incindent << incindent;
          UnrestrictedSCF *ug =
            dynamic_cast(guess_wfn_.pointer());
          if (!ug || compute_guess_) {
            oso_eigenvectors_ = guess_wfn_->oso_alpha_eigenvectors().copy();
            eigenvalues_ = guess_wfn_->alpha_eigenvalues().copy();
            oso_eigenvectors_beta_ = guess_wfn_->oso_beta_eigenvectors().copy();
            eigenvalues_beta_ = guess_wfn_->beta_eigenvalues().copy();
          } else if (ug) {
            oso_eigenvectors_ = ug->oso_eigenvectors_.result_noupdate().copy();
            eigenvalues_ = ug->eigenvalues_.result_noupdate().copy();
            oso_eigenvectors_beta_
              = ug->oso_eigenvectors_beta_.result_noupdate().copy();
            eigenvalues_beta_ = ug->eigenvalues_beta_.result_noupdate().copy();
          }
          ExEnv::out0() << decindent << decindent;
        } else {
          ExEnv::out0() << indent
               << "Projecting guess wavefunction into the present basis set"
               << endl;

          // indent output of projected_eigenvectors() call if there is any
          ExEnv::out0() << incindent << incindent;
          oso_eigenvectors_ = projected_eigenvectors(guess_wfn_, 1);
          eigenvalues_ = projected_eigenvalues(guess_wfn_, 1);
          oso_eigenvectors_beta_ = projected_eigenvectors(guess_wfn_, 0);
          eigenvalues_beta_ = projected_eigenvalues(guess_wfn_, 0);
          ExEnv::out0() << decindent << decindent;
        }

        // we should only have to do this once, so free up memory used
        // for the old wavefunction, unless told otherwise
        if (!keep_guess_wfn_) guess_wfn_=0;

        ExEnv::out0() << endl;
      
      } else {
        ExEnv::out0() << indent << "Starting from core Hamiltonian guess\n"
             << endl;
        oso_eigenvectors_ = hcore_guess(eigenvalues_.result_noupdate());
        oso_eigenvectors_beta_ = oso_eigenvectors_.result_noupdate().copy();
        eigenvalues_beta_ = eigenvalues_.result_noupdate().copy();
      }
    } else {
      // this is just an old vector
    }
  }

  need_vec_=needv;
}

//////////////////////////////////////////////////////////////////////////////

void
UnrestrictedSCF::set_occupations(const RefDiagSCMatrix& ev)
{
  abort();
}

void
UnrestrictedSCF::set_occupations(const RefDiagSCMatrix& eva,
                                 const RefDiagSCMatrix& evb)
{
  if (user_occupations_ || (initial_nalpha_ && eva.null())) {
    if (form_occupations(nalpha_, initial_nalpha_)) {
      form_occupations(nbeta_, initial_nbeta_);
      most_recent_pg_ = new PointGroup(molecule()->point_group());
      return;
    }
    ExEnv::out0() << indent
         << "UnrestrictedSCF: WARNING: reforming occupation vector from scratch" << endl;
  }
  
  if (nirrep_==1) {
    delete[] nalpha_;
    nalpha_=new int[1];
    nalpha_[0] = tnalpha_;
    delete[] nbeta_;
    nbeta_=new int[1];
    nbeta_[0] = tnbeta_;
    if (!initial_nalpha_ && initial_pg_->equiv(molecule()->point_group())) {
      initial_nalpha_=new int[1];
      initial_nalpha_[0] = tnalpha_;
    }
    if (!initial_nbeta_ && initial_pg_->equiv(molecule()->point_group())) {
      initial_nbeta_=new int[1];
      initial_nbeta_[0] = tnbeta_;
    }
    return;
  }
  
  int i,j;
  
  RefDiagSCMatrix evalsa, evalsb;
  
  if (eva.null()) {
    initial_vector(0);
    evalsa = eigenvalues_.result_noupdate();
    evalsb = eigenvalues_beta_.result_noupdate();
  }
  else {
    evalsa = eva;
    evalsb = evb;
  }

  // first convert evals to something we can deal with easily
  BlockedDiagSCMatrix *bevalsa = require_dynamic_cast(evalsa,
                                "UnrestrictedSCF::set_occupations");
  BlockedDiagSCMatrix *bevalsb = require_dynamic_cast(evalsb,
                                "UnrestrictedSCF::set_occupations");
  
  double **valsa = new double*[nirrep_];
  double **valsb = new double*[nirrep_];
  for (i=0; i < nirrep_; i++) {
    int nf=oso_dimension()->blocks()->size(i);
    if (nf) {
      valsa[i] = new double[nf];
      valsb[i] = new double[nf];
      bevalsa->block(i)->convert(valsa[i]);
      bevalsb->block(i)->convert(valsb[i]);
    } else {
      valsa[i] = 0;
      valsb[i] = 0;
    }
  }

  // now loop to find the tnalpha_ lowest eigenvalues and populate those
  // MO's
  int *newalpha = new int[nirrep_];
  memset(newalpha,0,sizeof(int)*nirrep_);

  for (i=0; i < tnalpha_; i++) {
    // find lowest eigenvalue
    int lir=0,ln=0;
    double lowest=999999999;

    for (int ir=0; ir < nirrep_; ir++) {
      int nf=oso_dimension()->blocks()->size(ir);
      if (!nf)
        continue;
      for (j=0; j < nf; j++) {
        if (valsa[ir][j] < lowest) {
          lowest=valsa[ir][j];
          lir=ir;
          ln=j;
        }
      }
    }
    valsa[lir][ln]=999999999;
    newalpha[lir]++;
  }

  int *newbeta = new int[nirrep_];
  memset(newbeta,0,sizeof(int)*nirrep_);

  for (i=0; i < tnbeta_; i++) {
    // find lowest eigenvalue
    int lir=0,ln=0;
    double lowest=999999999;

    for (int ir=0; ir < nirrep_; ir++) {
      int nf=oso_dimension()->blocks()->size(ir);
      if (!nf)
        continue;
      for (j=0; j < nf; j++) {
        if (valsb[ir][j] < lowest) {
          lowest=valsb[ir][j];
          lir=ir;
          ln=j;
        }
      }
    }
    valsb[lir][ln]=999999999;
    newbeta[lir]++;
  }

  // get rid of vals
  for (i=0; i < nirrep_; i++) {
    if (valsa[i])
      delete[] valsa[i];
    if (valsb[i])
      delete[] valsb[i];
  }
  delete[] valsa;
  delete[] valsb;

  if (!nalpha_) {
    nalpha_=newalpha;
    nbeta_=newbeta;
  } else if (most_recent_pg_.nonnull()
             && most_recent_pg_->equiv(molecule()->point_group())) {
    // test to see if newocc is different from nalpha_
    for (i=0; i < nirrep_; i++) {
      if (nalpha_[i] != newalpha[i]) {
        ExEnv::err0() << indent << "UnrestrictedSCF::set_occupations:  WARNING!!!!\n"
             << incindent << indent
             << scprintf("occupations for irrep %d have changed\n",i+1)
             << indent
             << scprintf("nalpha was %d, changed to %d", nalpha_[i], newalpha[i])
             << endl << decindent;
      }
      if (nbeta_[i] != newbeta[i]) {
        ExEnv::err0() << indent << "UnrestrictedSCF::set_occupations:  WARNING!!!!\n"
             << incindent << indent
             << scprintf("occupations for irrep %d have changed\n",i+1)
             << indent
             << scprintf("nbeta was %d, changed to %d", nbeta_[i], newbeta[i])
             << endl << decindent;
      }
    }

    memcpy(nalpha_,newalpha,sizeof(int)*nirrep_);
    memcpy(nbeta_,newbeta,sizeof(int)*nirrep_);
    delete[] newalpha;
    delete[] newbeta;
  }

  if (initial_pg_->equiv(molecule()->point_group())) {
    delete[] initial_nalpha_;
    initial_nalpha_ = new int[nirrep_];
    memcpy(initial_nalpha_,nalpha_,sizeof(int)*nirrep_);
  }

  if (initial_pg_->equiv(molecule()->point_group())) {
    delete[] initial_nbeta_;
    initial_nbeta_ = new int[nirrep_];
    memcpy(initial_nbeta_,nbeta_,sizeof(int)*nirrep_);
  }

  most_recent_pg_ = new PointGroup(molecule()->point_group());
}

void
UnrestrictedSCF::symmetry_changed()
{
  SCF::symmetry_changed();
  nirrep_ = molecule()->point_group()->char_table().ncomp();
  oso_eigenvectors_beta_.result_noupdate() = 0;
  eigenvalues_beta_.result_noupdate() = 0;
  focka_.result_noupdate() = 0;
  fockb_.result_noupdate() = 0;
  set_occupations(0,0);
}

//////////////////////////////////////////////////////////////////////////////
//
// scf things
//

void
UnrestrictedSCF::init_vector()
{
  init_threads();

  // allocate storage for other temp matrices
  densa_ = hcore_.clone();
  densa_.assign(0.0);
  
  diff_densa_ = hcore_.clone();
  diff_densa_.assign(0.0);

  densb_ = hcore_.clone();
  densb_.assign(0.0);
  
  diff_densb_ = hcore_.clone();
  diff_densb_.assign(0.0);

  // gmat is in AO basis
  gmata_ = basis()->matrixkit()->symmmatrix(basis()->basisdim());
  gmata_.assign(0.0);

  gmatb_ = gmata_.clone();
  gmatb_.assign(0.0);

  if (focka_.result_noupdate().null()) {
    focka_ = hcore_.clone();
    focka_.result_noupdate().assign(0.0);
    fockb_ = hcore_.clone();
    fockb_.result_noupdate().assign(0.0);
  }

  // set up trial vector
  initial_vector(1);
    
  oso_scf_vector_ = oso_eigenvectors_.result_noupdate();
  oso_scf_vector_beta_ = oso_eigenvectors_beta_.result_noupdate();
}

void
UnrestrictedSCF::done_vector()
{
  done_threads();
  
  hcore_ = 0;
  gmata_ = 0;
  densa_ = 0;
  diff_densa_ = 0;
  gmatb_ = 0;
  densb_ = 0;
  diff_densb_ = 0;

  oso_scf_vector_ = 0;
  oso_scf_vector_beta_ = 0;
}

RefSymmSCMatrix
UnrestrictedSCF::alpha_density()
{
  RefSymmSCMatrix dens(so_dimension(), basis_matrixkit());
  so_density(dens, 1.0, 1);
  return dens;
}

RefSymmSCMatrix
UnrestrictedSCF::beta_density()
{
  RefSymmSCMatrix dens(so_dimension(), basis_matrixkit());
  so_density(dens, 1.0, 0);
  return dens;
}

void
UnrestrictedSCF::reset_density()
{
  gmata_.assign(0.0);
  diff_densa_.assign(densa_);

  gmatb_.assign(0.0);
  diff_densb_.assign(densb_);
}

double
UnrestrictedSCF::new_density()
{
  // copy current density into density diff and scale by -1.  later we'll
  // add the new density to this to get the density difference.
  diff_densa_.assign(densa_);
  diff_densa_.scale(-1.0);

  diff_densb_.assign(densb_);
  diff_densb_.scale(-1.0);

  so_density(densa_, 1.0, 1);
  so_density(densb_, 1.0, 0);

  diff_densa_.accumulate(densa_);
  diff_densb_.accumulate(densb_);

  RefSymmSCMatrix d = diff_densa_ + diff_densb_;

  Ref sp(new SCElementScalarProduct);
  d.element_op(sp.pointer(), d);
  d=0;
  
  double delta = sp->result();
  delta = sqrt(delta/i_offset(diff_densa_.n()));

  return delta;
}

RefSymmSCMatrix
UnrestrictedSCF::density()
{
  if (!density_.computed()) {
    RefSymmSCMatrix densa(so_dimension(), basis_matrixkit());
    RefSymmSCMatrix densb(so_dimension(), basis_matrixkit());
    so_density(densa, 1.0, 1);
    so_density(densb, 1.0, 0);
    densa.accumulate(densb);
    densb=0;
    
    density_ = densa;
    // only flag the density as computed if the calc is converged
    if (!value_needed()) density_.computed() = 1;
  }

  return density_.result_noupdate();
}

double
UnrestrictedSCF::scf_energy()
{
  SCFEnergy *eop = new SCFEnergy;
  eop->reference();
  Ref op = eop;
  focka_.result_noupdate().element_op(op, densa_);
  double ea = eop->result();
  
  eop->reset();
  fockb_.result_noupdate().element_op(op, densb_);
  double eb = eop->result();

  RefSymmSCMatrix denst = densa_+densb_;
  eop->reset();
  hcore_.element_op(op, denst);
  double ec = eop->result();
  denst=0;
  
  op=0;
  eop->dereference();
  delete eop;

  return ec+ea+eb;
}

RefSymmSCMatrix
UnrestrictedSCF::effective_fock()
{
  abort();
  return 0;
}

////////////////////////////////////////////////////////////////////////////

class UAExtrapErrorOp : public BlockedSCElementOp {
  private:
    UnrestrictedSCF *scf_;

  public:
    UAExtrapErrorOp(UnrestrictedSCF *s) : scf_(s) {}
    ~UAExtrapErrorOp() {}

    int has_side_effects() { return 1; }

    void process(SCMatrixBlockIter& bi) {
      int ir=current_block();
      
      for (bi.reset(); bi; bi++) {
        int i=bi.i();
        int j=bi.j();
        if (scf_->alpha_occupation(ir,i) == scf_->alpha_occupation(ir,j))
          bi.set(0.0);
      }
    }
};

class UBExtrapErrorOp : public BlockedSCElementOp {
  private:
    UnrestrictedSCF *scf_;

  public:
    UBExtrapErrorOp(UnrestrictedSCF *s) : scf_(s) {}
    ~UBExtrapErrorOp() {}

    int has_side_effects() { return 1; }

    void process(SCMatrixBlockIter& bi) {
      int ir=current_block();
      
      for (bi.reset(); bi; bi++) {
        int i=bi.i();
        int j=bi.j();
        if (scf_->beta_occupation(ir,i) == scf_->beta_occupation(ir,j))
          bi.set(0.0);
      }
    }
};

Ref
UnrestrictedSCF::extrap_data()
{
  Ref data =
    new SymmSCMatrix2SCExtrapData(focka_.result_noupdate(),
                                  fockb_.result_noupdate());
  return data;
}

Ref
UnrestrictedSCF::extrap_error()
{
  RefSCMatrix so_to_ortho_so_tr = so_to_orthog_so().t();

  // form Error_a
  RefSymmSCMatrix moa(oso_dimension(), basis_matrixkit());
  moa.assign(0.0);
  moa.accumulate_transform(so_to_ortho_so_tr * oso_scf_vector_,
                           focka_.result_noupdate(),
                           SCMatrix::TransposeTransform);
  
  Ref op = new UAExtrapErrorOp(this);
  moa.element_op(op.pointer());
  
  // form Error_b
  RefSymmSCMatrix mob(oso_dimension(), basis_matrixkit());
  mob.assign(0.0);
  mob.accumulate_transform(so_to_ortho_so_tr * oso_scf_vector_beta_,
                           fockb_.result_noupdate(),
                           SCMatrix::TransposeTransform);
  
  op = new UBExtrapErrorOp(this);
  mob.element_op(op);

  RefSymmSCMatrix aoa(so_dimension(), basis_matrixkit());
  aoa.assign(0.0);
  aoa.accumulate_transform(so_to_ortho_so_tr * oso_scf_vector_, moa);
  moa = 0;

  RefSymmSCMatrix aob(so_dimension(), basis_matrixkit());
  aob.assign(0.0);
  aob.accumulate_transform(so_to_ortho_so_tr * oso_scf_vector_beta_,mob);
  mob=0;

  aoa.accumulate(aob);
  aob=0;

  Ref error = new SymmSCMatrixSCExtrapError(aoa);
  aoa=0;

  return error;
}

///////////////////////////////////////////////////////////////////////////

double
UnrestrictedSCF::compute_vector(double& eelec, double nucrep)
{
  tim_enter("vector");
  int i;

    // reinitialize the extrapolation object
  extrap_->reinitialize();
  
  // create level shifter
  ALevelShift *alevel_shift = new ALevelShift(this);
  alevel_shift->reference();
  BLevelShift *blevel_shift = new BLevelShift(this);
  blevel_shift->reference();
  
  // calculate the core Hamiltonian
  hcore_ = core_hamiltonian();

  // add density independant contributions to Hcore
  accumdih_->accum(hcore_);

  // set up subclass for vector calculation
  init_vector();

  RefDiagSCMatrix evalsa(oso_dimension(), basis_matrixkit());
  RefDiagSCMatrix evalsb(oso_dimension(), basis_matrixkit());

  double delta = 1.0;
  int iter;
  
  ExEnv::out0() << indent
                << "Beginning iterations.  Basis is "
                << basis()->label() << '.' << std::endl;
  for (iter=0; iter < maxiter_; iter++) {
    // form the density from the current vector 
    tim_enter("density");
    delta = new_density();
    tim_exit("density");
    
    // check convergence
    if (delta < desired_value_accuracy())
      break;

    // reset the density from time to time
    if (iter && !(iter%dens_reset_freq_))
      reset_density();
      
    // form the AO basis fock matrix
    tim_enter("fock");
    double accuracy = 0.01 * delta;
    if (accuracy > 0.0001) accuracy = 0.0001;
    ao_fock(accuracy);
    tim_exit("fock");

    // calculate the electronic energy
    eelec = scf_energy();
    ExEnv::out0() << indent
         << scprintf("iter %5d energy = %15.10f delta = %10.5e",
                     iter+1, eelec+nucrep, delta)
         << endl;

    // now extrapolate the fock matrix
    tim_enter("extrap");
    Ref data = extrap_data();
    Ref error = extrap_error();
    extrap_->extrapolate(data,error);
    data=0;
    error=0;
    tim_exit("extrap");

    // diagonalize effective MO fock to get MO vector
    tim_enter("evals");

    RefSCMatrix so_to_oso_tr = so_to_orthog_so().t();

    RefSymmSCMatrix moa(oso_dimension(), basis_matrixkit());
    moa.assign(0.0);
    moa.accumulate_transform(so_to_oso_tr * oso_scf_vector_,
                             focka_.result_noupdate(),
                             SCMatrix::TransposeTransform);
    
    RefSymmSCMatrix mob(oso_dimension(), basis_matrixkit());
    mob.assign(0.0);
    mob.accumulate_transform(so_to_oso_tr * oso_scf_vector_beta_,
                             fockb_.result_noupdate(),
                             SCMatrix::TransposeTransform);
    
    RefSCMatrix nvectora(oso_dimension(), oso_dimension(), basis_matrixkit());
    RefSCMatrix nvectorb(oso_dimension(), oso_dimension(), basis_matrixkit());
  
    // level shift effective fock in the mo basis
    alevel_shift->set_shift(level_shift_);
    moa.element_op(alevel_shift);
    blevel_shift->set_shift(level_shift_);
    mob.element_op(blevel_shift);

    // transform back to the oso basis to do the diagonalization
    RefSymmSCMatrix osoa(oso_dimension(), basis_matrixkit());
    osoa.assign(0.0);
    osoa.accumulate_transform(oso_scf_vector_,moa);
    moa = 0;
    osoa.diagonalize(evalsa,oso_scf_vector_);
    osoa = 0;

    RefSymmSCMatrix osob(oso_dimension(), basis_matrixkit());
    osob.assign(0.0);
    osob.accumulate_transform(oso_scf_vector_beta_,mob);
    mob = 0;
    osob.diagonalize(evalsb,oso_scf_vector_beta_);
    osob = 0;

    tim_exit("evals");

    // now un-level shift eigenvalues
    alevel_shift->set_shift(-level_shift_);
    evalsa.element_op(alevel_shift);
    blevel_shift->set_shift(-level_shift_);
    evalsb.element_op(blevel_shift);
    
    if (reset_occ_)
      set_occupations(evalsa, evalsb);

    savestate_iter(iter);
    }
      
  eigenvalues_ = evalsa;
  eigenvalues_.computed() = 1;
  eigenvalues_.set_actual_accuracy(delta);
  evalsa = 0;
  
  oso_eigenvectors_ = oso_scf_vector_;
  oso_eigenvectors_.computed() = 1;
  oso_eigenvectors_.set_actual_accuracy(delta);
  
  oso_eigenvectors_beta_ = oso_scf_vector_beta_;
  oso_eigenvectors_beta_.computed() = 1;
  oso_eigenvectors_beta_.set_actual_accuracy(delta);

  eigenvalues_beta_ = evalsb;
  eigenvalues_beta_.computed() = 1;
  eigenvalues_beta_.set_actual_accuracy(delta);
  evalsb = 0;
  
  {
    // compute spin contamination
    RefSCMatrix so_to_oso_tr = so_to_orthog_so().t();
    RefSCMatrix Sab
      = (so_to_oso_tr * oso_scf_vector_).t()
      * overlap()
      * (so_to_oso_tr * oso_scf_vector_beta_);
    //Sab.print("Sab");
    BlockedSCMatrix *pSab = dynamic_cast(Sab.pointer());
    double s2=0;
    for (int ir=0; ir < nirrep_; ir++) {
      RefSCMatrix Sab_ir=pSab->block(0);
      if (Sab_ir.nonnull()) {
        for (i=0; i < nalpha_[ir]; i++)
          for (int j=0; j < nbeta_[ir]; j++)
            s2 += Sab_ir.get_element(i,j)*Sab_ir.get_element(i,j);
      }
    }

    double S2real = (double)(tnalpha_-tnbeta_)/2.;
    S2real = S2real*(S2real+1);
    double S2 = S2real + tnbeta_ - s2;

    ExEnv::out0() << endl
         << indent << scprintf("exact = %f", S2real) << endl
         << indent << scprintf("      = %f", S2) << endl;
  }
  
  // now clean up
  done_vector();

  alevel_shift->dereference();
  delete alevel_shift;
  blevel_shift->dereference();
  delete blevel_shift;

  tim_exit("vector");
  //tim_print(0);

  return delta;
}

////////////////////////////////////////////////////////////////////////////

void
UnrestrictedSCF::init_gradient()
{
  // presumably the eigenvectors have already been computed by the time
  // we get here
  oso_scf_vector_ = oso_eigenvectors_.result_noupdate();
  oso_scf_vector_beta_ = oso_eigenvectors_beta_.result_noupdate();
}

void
UnrestrictedSCF::done_gradient()
{
  densa_=0;
  densb_=0;
  oso_scf_vector_ = 0;
  oso_scf_vector_beta_ = 0;
}

/////////////////////////////////////////////////////////////////////////////

RefSymmSCMatrix
UnrestrictedSCF::lagrangian()
{
  RefSCMatrix so_to_oso_tr = so_to_orthog_so().t();

  RefDiagSCMatrix ea = eigenvalues_.result_noupdate().copy();
  RefDiagSCMatrix eb = eigenvalues_beta_.result_noupdate().copy();
  
  BlockedDiagSCMatrix *eab = dynamic_cast(ea.pointer());
  BlockedDiagSCMatrix *ebb = dynamic_cast(eb.pointer());

  Ref pl = integral()->petite_list(basis());

  for (int ir=0; ir < nirrep_; ir++) {
    RefDiagSCMatrix eair = eab->block(ir);
    RefDiagSCMatrix ebir = ebb->block(ir);

    if (eair.null())
      continue;

    int i;
    for (i=nalpha_[ir]; i < eair.dim().n(); i++)
      eair.set_element(i,0.0);
    for (i=nbeta_[ir]; i < ebir.dim().n(); i++)
      ebir.set_element(i,0.0);
  }
  
  RefSymmSCMatrix la = basis_matrixkit()->symmmatrix(so_dimension());
  la.assign(0.0);
  la.accumulate_transform(so_to_oso_tr * oso_scf_vector_, ea);

  RefSymmSCMatrix lb = la.clone();
  lb.assign(0.0);
  lb.accumulate_transform(so_to_oso_tr * oso_scf_vector_beta_, eb);

  la.accumulate(lb);
  
  la = pl->to_AO_basis(la);
  la->scale(-1.0);

  return la;
}

RefSymmSCMatrix
UnrestrictedSCF::gradient_density()
{
  densa_ = basis_matrixkit()->symmmatrix(so_dimension());
  densb_ = densa_.clone();
  
  so_density(densa_, 1.0, 1);
  so_density(densb_, 1.0, 0);
  
  Ref pl = integral()->petite_list(basis());
  
  densa_ = pl->to_AO_basis(densa_);
  densb_ = pl->to_AO_basis(densb_);

  RefSymmSCMatrix tdens = densa_.copy();
  tdens.accumulate(densb_);
  return tdens;
}

//////////////////////////////////////////////////////////////////////////////

void
UnrestrictedSCF::init_hessian()
{
}

void
UnrestrictedSCF::done_hessian()
{
}

//////////////////////////////////////////////////////////////////////////////

void
UnrestrictedSCF::two_body_deriv_hf(double * tbgrad, double exchange_fraction)
{
  Ref m = new SCElementMaxAbs;
  densa_.element_op(m.pointer());
  double pmax = m->result();
  m=0;

  // now try to figure out the matrix specialization we're dealing with.
  // if we're using Local matrices, then there's just one subblock, or
  // see if we can convert P to local matrices

  if (local_ || local_dens_) {
    // grab the data pointers from the P matrices
    double *pmata, *pmatb;
    RefSymmSCMatrix ptmpa = get_local_data(densa_, pmata, SCF::Read);
    RefSymmSCMatrix ptmpb = get_local_data(densb_, pmatb, SCF::Read);
  
    Ref pl = integral()->petite_list();
    LocalUHFGradContribution l(pmata,pmatb);

    int i;
    int na3 = molecule()->natom()*3;
    int nthread = threadgrp_->nthread();
    double **grads = new double*[nthread];
    Ref *tbis = new Ref[nthread];
    for (i=0; i < nthread; i++) { 
      tbis[i] = integral()->electron_repulsion_deriv();
      grads[i] = new double[na3];
      memset(grads[i], 0, sizeof(double)*na3);
    }

    LocalTBGrad **tblds =
      new LocalTBGrad*[nthread];

    for (i=0; i < nthread; i++) {
      tblds[i] = new LocalTBGrad(
        l, tbis[i], pl, basis(), scf_grp_, grads[i], pmax,
        desired_gradient_accuracy(), nthread, i, exchange_fraction);
      threadgrp_->add_thread(i, tblds[i]);
    }

    if (threadgrp_->start_threads() < 0
        ||threadgrp_->wait_threads() < 0) {
      ExEnv::err0() << indent
           << "USCF: error running threads" << endl;
      abort();
    }

    for (i=0; i < nthread; i++) {
      for (int j=0; j < na3; j++)
        tbgrad[j] += grads[i][j];

      delete[] grads[i];
      delete tblds[i];
    }

    scf_grp_->sum(tbgrad,3 * basis()->molecule()->natom());
  }

  // for now quit
  else {
    ExEnv::err0() << indent
         << "USCF::two_body_deriv_hf: can't do gradient yet\n";
    abort();
  }
}

void
UnrestrictedSCF::set_desired_value_accuracy(double eps)
{
  OneBodyWavefunction::set_desired_value_accuracy(eps);
  oso_eigenvectors_beta_.set_desired_accuracy(eps);
  eigenvalues_beta_.set_desired_accuracy(eps);
}


//////////////////////////////////////////////////////////////////////////////

}

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
�������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/scf/uscf.h����������������������������������������������������������0000644�0013352�0000144�00000010362�10323523665�017674� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// uscf.h --- definition of the UnrestrictedSCF abstract base class
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_scf_uscf_h
#define _chemistry_qc_scf_uscf_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

namespace sc {

// //////////////////////////////////////////////////////////////////////////

/// A base class for unrestricted self-consistent-field methods.
class UnrestrictedSCF: public SCF {
  protected:
    Ref most_recent_pg_;
    int user_occupations_;
    int tnalpha_;
    int tnbeta_;
    int nirrep_;
    int *nalpha_;
    int *nbeta_;
    int *initial_nalpha_;
    int *initial_nbeta_;

    AccResultRefSCMatrix oso_eigenvectors_beta_;
    AccResultRefDiagSCMatrix eigenvalues_beta_;
    ResultRefSymmSCMatrix focka_;
    ResultRefSymmSCMatrix fockb_;

  protected:
    Ref extrap_error();
    // calculate the scf vector, returning the accuracy
    double compute_vector(double&, double enuclear);
    void initial_vector(int needv=1);
    
  public:
    UnrestrictedSCF(StateIn&);
    UnrestrictedSCF(const Ref&);
    ~UnrestrictedSCF();

    void save_data_state(StateOut&);

    RefSCMatrix eigenvectors();
    RefDiagSCMatrix eigenvalues();

    RefSCMatrix oso_alpha_eigenvectors();
    RefSCMatrix alpha_eigenvectors();
    RefDiagSCMatrix alpha_eigenvalues();
    RefSCMatrix oso_beta_eigenvectors();
    RefSCMatrix beta_eigenvectors();
    RefDiagSCMatrix beta_eigenvalues();

    RefSymmSCMatrix alpha_density();
    RefSymmSCMatrix beta_density();
    RefSymmSCMatrix density();

    void symmetry_changed();

    double occupation(int, int);
    double alpha_occupation(int, int);
    double beta_occupation(int, int);
    
    // both return 1
    int spin_polarized();
    int spin_unrestricted();
    
    void print(std::ostream&o=ExEnv::out0()) const;

    int n_fock_matrices() const;
    /** Returns alpha (i==0) or beta (i==1) Fock matrix in AO basis (including XC contribution in KS DFT --
	compare this to CLSCF and HSOSSCF!). Argument i must be 0.
    */
    RefSymmSCMatrix fock(int i);
    /** Spin-unrestricted SCF methods do not define effective Fock matrix,
	thus this function should never be called. */
    RefSymmSCMatrix effective_fock();
    
    /** Overload of Function::set_desired_value_accuracy(). Must update
        accuracy of the eigenvalues and eigenvectors.
    */
    void set_desired_value_accuracy(double eps);
    
  protected:
    // these are temporary data, so they should not be checkpointed
    Ref tbi_;
    
    RefSymmSCMatrix densa_;
    RefSymmSCMatrix densb_;
    RefSymmSCMatrix gmata_;
    RefSymmSCMatrix gmatb_;
    RefSymmSCMatrix diff_densa_;
    RefSymmSCMatrix diff_densb_;

    void set_occupations(const RefDiagSCMatrix&);
    void set_occupations(const RefDiagSCMatrix&, const RefDiagSCMatrix&);

    void init_vector();
    void done_vector();
    double new_density();
    void reset_density();
    double scf_energy();
    Ref extrap_data();

    void init_gradient();
    void done_gradient();
    RefSymmSCMatrix lagrangian();
    RefSymmSCMatrix gradient_density();
    
    void init_hessian();
    void done_hessian();

    // The Hartree-Fock derivatives
    void two_body_deriv_hf(double*grad,double exchange_fraction);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/wfn/����������������������������������������������������������������0000755�0013352�0000144�00000000000�10410320741�016563� 5����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/wfn/Makefile��������������������������������������������������������0000644�0013352�0000144�00000003355�10062505633�020241� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#
# Makefile
#
# Copyright (C) 1996 Limit Point Systems, Inc.
#
# Author: Curtis Janssen 
# Maintainer: LPS
#
# This file is part of the SC Toolkit.
#
# The SC Toolkit is free software; you can redistribute it and/or modify
# it under the terms of the GNU Library General Public License as published by
# the Free Software Foundation; either version 2, or (at your option)
# any later version.
#
# The SC Toolkit is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
# GNU Library General Public License for more details.
#
# You should have received a copy of the GNU Library General Public License
# along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
# the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
#
# The U.S. Government is granted a limited license as per AL 91-7.
#

TOPDIR=../../../../..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif

include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile

TARGET_TO_MAKE = libSCwfn
BIN_OR_LIB = LIB

TESTPROGS = wfntest

SRCS = wfn.cc densval.cc natorbval.cc obwfn.cc density.cc hcorewfn.cc \
       accum.cc nao.cc orbital.cc solvent.cc eht.cc

LIBOBJ= $(SRCS:%.cc=%.$(OBJSUF))

default:: $(DEPENDINCLUDE)

include $(SRCDIR)/$(TOPDIR)/lib/GlobalRules

LIBS = $(shell $(LISTLIBS) $(INCLUDE) $(SRCDIR)/../dft/LIBS.h)

wfntest:: wfntest.$(OBJSUF) $(LIBS)
	$(LTLINK) $(CXX) $(LDFLAGS) -o wfntest $^ $(SYSLIBS) $(LTLINKBINOPTS)

wfntest.$(OBJSUF): wfntest.cc
	$(LTCOMP) $(CXX) $(CPPFLAGS) $(CXXFLAGS) -DSRCDIR=\"$(SRCDIR)\" -c $<

$(LIBOBJ:.$(OBJSUF)=.d): $(DEPENDINCLUDE)
ifneq ($(DODEPEND),no)
include $(LIBOBJ:.$(OBJSUF)=.d) $(TESTPROGS:%=%.d)
endif

�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/wfn/LIBS.h����������������������������������������������������������0000644�0013352�0000144�00000000377�07775251375�017526� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#include 
libSCwfn.LIBSUF
#include 
#include 
#include 
#include 
#include 
#include 
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/wfn/accum.cc��������������������������������������������������������0000644�0013352�0000144�00000007513�07452522325�020206� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// accum.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#include 

using namespace sc;

///////////////////////////////////////////////////////////////////////////
// AccumH

static ClassDesc AccumH_cd(
  typeid(AccumH),"AccumH",1,"public SavableState",
  0, 0, 0);

AccumH::AccumH()
{
}

AccumH::AccumH(StateIn&s) :
  SavableState(s)
{
  wfn_ << SavableState::restore_state(s);
}

AccumH::AccumH(const Ref& keyval)
{
  wfn_ << keyval->describedclassvalue("wavefunction");
}

AccumH::~AccumH()
{
}

void
AccumH::save_data_state(StateOut& s)
{
  SavableState::save_state(wfn_.pointer(),s);
}

void
AccumH::init(const Ref& w)
{
  wfn_ = w;
}

void
AccumH::done()
{
  wfn_ = 0;
}

void
AccumH::print_summary()
{
}

double
AccumH::e()
{
  return 0.0;
}

///////////////////////////////////////////////////////////////////////////
// AccumHNull

static ClassDesc AccumHNull_cd(
  typeid(AccumHNull),"AccumHNull",1,"public AccumH",
  create, create, create);

AccumHNull::AccumHNull()
{
}

AccumHNull::AccumHNull(StateIn&s) :
  SavableState(s),
  AccumH(s)
{
}

AccumHNull::AccumHNull(const Ref& keyval) :
  AccumH(keyval)
{
}

AccumHNull::~AccumHNull()
{
}

void
AccumHNull::save_data_state(StateOut& s)
{
  AccumH::save_data_state(s);
}

void
AccumHNull::accum(const RefSymmSCMatrix& h)
{
}

/////////////////////////////////////////////////////////////////////////////
// SumAccumH

static ClassDesc SumAccumH_cd(
  typeid(SumAccumH),"SumAccumH",1,"public AccumH",
  0, create, create);

SumAccumH::SumAccumH(StateIn& s) :
  SavableState(s),
  AccumH(s)
{
  s.get(n_);
  accums_ = new Ref[n_];
  for (int i=0; i < n_; i++)
    accums_[i] << SavableState::restore_state(s);
}

SumAccumH::SumAccumH(const Ref& keyval) :
  AccumH(keyval)
{
  n_ = keyval->count("accums");
  accums_ = new Ref[n_];
  for (int i=0; i < n_; i++)
    accums_[i] << keyval->describedclassvalue("accums", i);
}

SumAccumH::~SumAccumH()
{
  if (accums_) {
    delete[] accums_;
    accums_=0;
  }
  n_=0;
}

void
SumAccumH::save_data_state(StateOut& s)
{
  AccumH::save_data_state(s);
  s.put(n_);
  for (int i=0; i < n_; i++)
    SavableState::save_state(accums_[i].pointer(),s);
}

void
SumAccumH::init(const Ref& w)
{
  for (int i=0; i < n_; i++)
    accums_[i]->init(w);
}

void
SumAccumH::accum(const RefSymmSCMatrix& h)
{
  for (int i=0; i < n_; i++)
    accums_[i]->accum(h);
}

void
SumAccumH::done()
{
  for (int i=0; i < n_; i++)
    accums_[i]->done();
}

double
SumAccumH::e()
{
  double te = 0.0;

  for (int i=0; i < n_; i++) {
    te += accums_[i]->e();
  }
    
  return te;
}
  
/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/wfn/accum.h���������������������������������������������������������0000644�0013352�0000144�00000004561�07452522325�020050� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// accum.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_wfn_accum_h
#define _chemistry_qc_wfn_accum_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

namespace sc {

// //////////////////////////////////////////////////////////////////////////

// computes additions to H
class AccumH: virtual public SavableState {
  protected:
    Ref wfn_;

  public:
    AccumH();
    AccumH(StateIn&);
    AccumH(const Ref&);
    virtual ~AccumH();

    void save_data_state(StateOut&);
    
    virtual void init(const Ref&);
    virtual void accum(const RefSymmSCMatrix& h) =0;
    virtual void print_summary();
    virtual void done();

    // Returns the scalar contribution to the energy.
    // Available only after accum is called.
    virtual double e();
};


class AccumHNull: public AccumH {
  public:
    AccumHNull();
    AccumHNull(StateIn&);
    AccumHNull(const Ref&);
    ~AccumHNull();

    void save_data_state(StateOut&);
    
    void accum(const RefSymmSCMatrix& h);
};

class SumAccumH: public AccumH {
  protected:
    int n_;
    Ref *accums_;

  public:
    SumAccumH(StateIn&);
    SumAccumH(const Ref&);
    ~SumAccumH();

    void save_data_state(StateOut&);

    void init(const Ref&);
    void accum(const RefSymmSCMatrix& h);
    void done();

    double e();
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
�����������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/wfn/density.cc������������������������������������������������������0000644�0013352�0000144�00000054557�10206752073�020603� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// density.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

/////////////////////////////////////////////////////////////////////////////
// ElectronDensity

static ClassDesc ElectronDensity_cd(
  typeid(ElectronDensity),"ElectronDensity",1,"public Volume",
  0, create, 0);

ElectronDensity::ElectronDensity(const Ref &keyval):
  Volume(keyval)
{
  wfn_ << keyval->describedclassvalue("wfn");
}

ElectronDensity::ElectronDensity(const Ref& wfn):
  Volume(),
  wfn_(wfn)
{
}

ElectronDensity::~ElectronDensity()
{
}

void
ElectronDensity::compute()
{
  SCVector3 r;
  get_x(r);
  // do_gradient will automatically cause the value to be computed
  if (gradient_needed()) {
      double v[3];
      set_value(wfn_->density_gradient(r,v));
      set_actual_value_accuracy(desired_value_accuracy());
      SCVector3 d(v);
      set_gradient(d);
      set_actual_gradient_accuracy(desired_gradient_accuracy());
    }
  else if (value_needed()) {
      set_value(wfn_->density(r));
      set_actual_value_accuracy(desired_value_accuracy());
    }
  if (hessian_needed()) {
      ExEnv::err0() << indent
           << "ElectronDensity::compute(): hessian isn't yet implemented\n";
      abort();
    }
}

// make a wild guess about the bounding box
void
ElectronDensity::boundingbox(double valuemin,
                             double valuemax,
                             SCVector3& p1, SCVector3& p2)
{
  Molecule& mol = *wfn_->molecule();

  if (mol.natom() == 0) {
      for (int i=0; i<3; i++) p1[i] = p2[i] = 0.0;
    }

  int i;
  for (i=0; i<3; i++) p1[i] = p2[i] = mol.r(0,i);
  for (i=1; i p2[j]) p2[j] = mol.r(i,j);
        }
    }
  for (i=0; i<3; i++) {
      p1[i] = p1[i] - 3.0;
      p2[i] = p2[i] + 3.0;
    }
}

/////////////////////////////////////////////////////////////////////////////
// BatchElectronDensity

static ClassDesc BatchElectronDensity_cd(
  typeid(BatchElectronDensity),"BatchElectronDensity",1,"public Volume",
  0, create, 0);

BatchElectronDensity::BatchElectronDensity(const Ref &wfn,
                                           double accuracy):
  Volume()
{
  wfn_ = wfn;
  accuracy_ = accuracy;
  zero_pointers();
  using_shared_data_ = false;
  linear_scaling_ = true;
  use_dmat_bound_ = true;
  need_basis_gradient_ = false;
  need_basis_hessian_ = false;
}

BatchElectronDensity::BatchElectronDensity(const Ref &keyval):
  Volume(keyval)
{
  wfn_ << keyval->describedclassvalue("wfn");
  accuracy_ = keyval->doublevalue("accuracy");
  zero_pointers();
  using_shared_data_ = false;
  linear_scaling_ = true;
  use_dmat_bound_ = true;
  need_basis_gradient_ = false;
  need_basis_hessian_ = false;
}

BatchElectronDensity::BatchElectronDensity(const Ref&d,
                                           bool reference_parent_data):
  Volume()
{
  wfn_ = d->wfn_;
  zero_pointers();
  using_shared_data_ = reference_parent_data;
  accuracy_ = d->accuracy_;
  need_basis_gradient_ = d->need_basis_gradient_;
  need_basis_hessian_ = d->need_basis_hessian_;
  if (using_shared_data_) {
      if (d->alpha_dmat_ == 0) {
          throw std::runtime_error("BatchElectronDensity: attempted to use shared data, but parent data not initialized");
        }

      spin_polarized_ = d->spin_polarized_;
      nshell_ = d->nshell_;
      nbasis_ = d->nbasis_;
      basis_ = d->basis_;
      extent_ = d->extent_;
      alpha_dmat_ = d->alpha_dmat_;
      beta_dmat_ = d->beta_dmat_;
      dmat_bound_ = d->dmat_bound_;
      linear_scaling_ = d->linear_scaling_;
      use_dmat_bound_ = d->use_dmat_bound_;

      init_scratch_data();
    }
}

BatchElectronDensity::~BatchElectronDensity()
{
  clear();
}

void
BatchElectronDensity::zero_pointers()
{
  valdat_ = 0;
  extent_ = 0;

  alpha_dmat_ = 0;
  beta_dmat_ = 0;
  dmat_bound_ = 0;
  contrib_ = 0;
  contrib_bf_ = 0;
  bs_values_ = 0;
  bsg_values_ = 0;
  bsh_values_ = 0;
}

void
BatchElectronDensity::clear()
{
  if (!using_shared_data_) {
      delete extent_;
      delete[] alpha_dmat_;
      delete[] beta_dmat_;
      delete[] dmat_bound_;
    }

  delete[] contrib_;
  delete[] contrib_bf_;
  delete[] bs_values_;
  delete[] bsg_values_;
  delete[] bsh_values_;
  delete valdat_;

  zero_pointers();
}

void
BatchElectronDensity::init(bool initialize_density_matrices)
{
  if (using_shared_data_)
      throw std::runtime_error("BatchElectronDensity::init: should not be called if using_shared_data");

  clear();
  init_common_data(initialize_density_matrices);
  init_scratch_data();
}

void
BatchElectronDensity::init_common_data(bool initialize_density_matrices)
{
  spin_polarized_ = wfn_->spin_polarized();
  nshell_ = wfn_->basis()->nshell();
  nbasis_ = wfn_->basis()->nbasis();
  basis_ = wfn_->basis();

  if (linear_scaling_) {
      extent_ = new ShellExtent;
      extent_->init(wfn_->basis());
    }

  alpha_dmat_ = new double[(nbasis_*(nbasis_+1))/2];

  beta_dmat_ = 0;
  if (spin_polarized_) {
      beta_dmat_ = new double[(nbasis_*(nbasis_+1))/2];
    }

  dmat_bound_ = new double[(nshell_*(nshell_+1))/2];

  if (initialize_density_matrices) {
      RefSymmSCMatrix beta_ao_density;
      if (spin_polarized_) beta_ao_density = wfn_->beta_ao_density();
      set_densities(wfn_->alpha_ao_density(), beta_ao_density);
    }
}

void
BatchElectronDensity::set_densities(const RefSymmSCMatrix &aden,
                                    const RefSymmSCMatrix &bden)
{
  RefSymmSCMatrix ad = aden;
  RefSymmSCMatrix bd = bden;
  if (ad.null()) ad = wfn_->alpha_ao_density();
  if (bd.null()) bd = wfn_->beta_ao_density();

  ad->convert(alpha_dmat_);
  if (spin_polarized_) bd->convert(beta_dmat_);

  int ij = 0;
  for (int i=0; ibasis()->shell(i).nfunction();
      for (int j=0; j<=i; j++,ij++) {
          int nj = wfn_->basis()->shell(j).nfunction();
          double bound = 0.0;
          int ibf = wfn_->basis()->shell_to_function(i);
          for (int k=0; kbasis()->shell_to_function(j);
              int ijbf = (ibf*(ibf+1))/2 + jbf;
              for (int l=0; l<=lmax; l++,ijbf++) {
                  double a = fabs(alpha_dmat_[ijbf]);
                  if (a > bound) bound = a;
                  if (beta_dmat_) {
                      double b = fabs(beta_dmat_[ijbf]);
                      if (b > bound) bound = b;
                    }
                }
            }
          dmat_bound_[ij] = bound;
        }
    }
}

void
BatchElectronDensity::init_scratch_data()
{
  contrib_ = new int[nshell_];
  contrib_bf_ = new int[nbasis_];
  bs_values_ = new double[nbasis_];
  bsg_values_ = new double[3*nbasis_];
  bsh_values_ = new double[6*nbasis_];
  valdat_ = new GaussianBasisSet::ValueData(basis_, wfn_->integral());
}

void
BatchElectronDensity::compute_basis_values(const SCVector3&r)
{
  // only consider those shells for which phi_i * (Max_j D_ij phi_j) > tol
  if (linear_scaling_ && use_dmat_bound_ && extent_ != 0) {
      const std::vector &cs = extent_->contributing_shells(r[0],r[1],r[2]);
      ncontrib_ = 0;
      for (int i=0; ijsh)?((ish*(ish+1))/2+jsh):((jsh*(jsh+1))/2+ish);
//               std::cout << "cs[i].bound = " << cs[i].bound << std::endl;
//               std::cout << "cs[j].bound = " << cs[j].bound << std::endl;
//               std::cout << "dmat_bound_[ijsh] = " << dmat_bound_[ijsh] << std::endl;
//               std::cout << "accuracy_ = " << accuracy_ << std::endl;
              if (cs[i].bound*cs[j].bound*dmat_bound_[ijsh] > 0.00001*accuracy_) {
                  contrib = 1;
                  break;
                }
            }
          if (contrib) {
              contrib_[ncontrib_++] = ish;
            }
        }
    }
  else if (linear_scaling_ && extent_ != 0) {
      const std::vector &cs = extent_->contributing_shells(r[0],r[1],r[2]);
      ncontrib_ = cs.size();
      for (int i=0; ishell(contrib_[i]).nfunction();
      int bf = basis_->shell_to_function(contrib_[i]);
      for (int j=0; jhessian_shell_values(r,contrib_[i],valdat_,bsh,bsg,bsv);
      int shsize = basis_->shell(contrib_[i]).nfunction();

      if (bsh) bsh += 6 * shsize;
      if (bsg) bsg += 3 * shsize;
      if (bsv) bsv += shsize;
    }
}

void
BatchElectronDensity::compute_spin_density(const double *dmat,
                                           double *rho,
                                           double *grad,
                                           double *hess)
{
  int i, j;

  double tmp = 0.0;
  double densij;
  double bvi, bvix, bviy, bviz;
  double bvixx, bviyx, bviyy, bvizx, bvizy, bvizz;

  if (need_gradient_) for (i=0; i<3; i++) grad[i] = 0.0;
  if (need_hessian_) for (i=0; i<6; i++) hess[i] = 0.0;

  if (need_gradient_ || need_hessian_) {
      for (i=0; i < ncontrib_bf_; i++) {
          int it = contrib_bf_[i];
          bvi = bs_values_[i];
          if (need_gradient_) {
              bvix = bsg_values_[i*3+X];
              bviy = bsg_values_[i*3+Y];
              bviz = bsg_values_[i*3+Z];
            }
          if (need_hessian_) {
              bvixx = bsh_values_[i*6+XX];
              bviyx = bsh_values_[i*6+YX];
              bviyy = bsh_values_[i*6+YY];
              bvizx = bsh_values_[i*6+ZX];
              bvizy = bsh_values_[i*6+ZY];
              bvizz = bsh_values_[i*6+ZZ];
            }
          int j3 = 0, j6 = 0;
          int itoff = (it*(it+1))>>1;
          int itjt;
          double t = 0.0;
          for (j=0; j < i; j++) {
              int jt = contrib_bf_[j];
              itjt = itoff+jt;

              densij = dmat[itjt];
              double bvj = bs_values_[j];

              t += densij*bvi*bvj;

              double bvjx, bvjy, bvjz;
              if (need_gradient_) {
                  bvjx = bsg_values_[j3+X];
                  bvjy = bsg_values_[j3+Y];
                  bvjz = bsg_values_[j3+Z];
                  grad[X] += densij*(bvi*bvjx + bvj*bvix);
                  grad[Y] += densij*(bvi*bvjy + bvj*bviy);
                  grad[Z] += densij*(bvi*bvjz + bvj*bviz);
                  j3 += 3;
                }

              if (need_hessian_) {
                  double bvjxx = bsh_values_[j6+XX];
                  double bvjyx = bsh_values_[j6+YX];
                  double bvjyy = bsh_values_[j6+YY];
                  double bvjzx = bsh_values_[j6+ZX];
                  double bvjzy = bsh_values_[j6+ZY];
                  double bvjzz = bsh_values_[j6+ZZ];

                  hess[XX] += densij*(bvi*bvjxx+bvix*bvjx+bvjx*bvix+bvixx*bvj);
                  hess[YX] += densij*(bvi*bvjyx+bviy*bvjx+bvjy*bvix+bviyx*bvj);
                  hess[YY] += densij*(bvi*bvjyy+bviy*bvjy+bvjy*bviy+bviyy*bvj);
                  hess[ZX] += densij*(bvi*bvjzx+bviz*bvjx+bvjz*bvix+bvizx*bvj);
                  hess[ZY] += densij*(bvi*bvjzy+bviz*bvjy+bvjz*bviy+bvizy*bvj);
                  hess[ZZ] += densij*(bvi*bvjzz+bviz*bvjz+bvjz*bviz+bvizz*bvj);

                  j6 += 6;
                }
            }
          densij = dmat[itoff+it]*bvi;
          tmp += t + 0.5*densij*bvi;
          if (need_gradient_) {
              grad[X] += densij*bvix;
              grad[Y] += densij*bviy;
              grad[Z] += densij*bviz;
            }
          if (need_hessian_) {
              hess[XX] += densij*bvixx;
              hess[YX] += densij*bviyx;
              hess[YY] += densij*bviyy;
              hess[ZX] += densij*bvizx;
              hess[ZY] += densij*bvizy;
              hess[ZZ] += densij*bvizz;
            }
        }
    }
  else {
      for (i=0; i < ncontrib_bf_; i++) {
          int it = contrib_bf_[i];
          bvi = bs_values_[i];
          int itoff = (it*(it+1))>>1;
          int itjt;
          double t = 0.0;
          for (j=0; j < i; j++) {
              int jt = contrib_bf_[j];
              itjt = itoff+jt;

              densij = dmat[itjt];
              double bvj = bs_values_[j];

              t += densij*bvi*bvj;
            }
          densij = dmat[itoff+it]*bvi;
          tmp += t + 0.5*densij*bvi;
        }
    }
  if (rho!=0) *rho = tmp;

}

void
BatchElectronDensity::compute_density(const SCVector3 &r,
                                      double *adens,
                                      double *agrad,
                                      double *ahess,
                                      double *bdens,
                                      double *bgrad,
                                      double *bhess)
{
  if (alpha_dmat_ == 0) init();

  need_gradient_ = (agrad!=0) || (bgrad!=0);
  need_hessian_ = (ahess!=0) || (bhess!=0);

  compute_basis_values(r);

  compute_spin_density(alpha_dmat_,
                       adens,
                       agrad,
                       ahess);

  bool mismatch = (adens==0 && bdens!=0)
                  ||(agrad==0 && bgrad!=0)
                  ||(ahess==0 && bhess!=0);

  if (spin_polarized_ || mismatch) {
      compute_spin_density(beta_dmat_,
                           bdens,
                           bgrad,
                           bhess);
    }
  else {
      if (bdens!=0) *bdens = *adens;
      if (bgrad!=0)
          for (int i=0;i<3;i++) bgrad[i] = agrad[i];
      if (bhess!=0)
          for (int i=0;i<6;i++) bhess[i] = ahess[i];
    }

  if (adens!=0) *adens *= 2.0;
  if (agrad!=0)
      for (int i=0;i<3;i++) agrad[i] *= 2.0;
  if (ahess!=0)
      for (int i=0;i<6;i++) ahess[i] *= 2.0;
  if (bdens!=0) *bdens *= 2.0;
  if (bgrad!=0)
      for (int i=0;i<3;i++) bgrad[i] *= 2.0;
  if (bhess!=0)
      for (int i=0;i<6;i++) bhess[i] *= 2.0;

//   if (agrad) {
//       cout << scprintf("compute_density: agrad = %12.8f %12.8f %12.8f",
//                        agrad[0], agrad[1], agrad[2])
//            << endl;
//     }

//   cout << "compute_density: exiting"
//        << std::endl;

}

void
BatchElectronDensity::compute()
{
  SCVector3 r;
  get_x(r);

  double val;
  double grad[3];
  double hess[6];
  double aval;
  double agrad[3];
  double ahess[6];
  double bval;
  double bgrad[3];
  double bhess[6];
  compute_density(r,
                  &aval,
                  (gradient_needed()?agrad:0),
                  (hessian_needed()?ahess:0),
                  &bval,
                  (gradient_needed()?bgrad:0),
                  (hessian_needed()?bhess:0));
  val = aval + bval;
  for (int i=0; i<3; i++) grad[i] = agrad[i] + bgrad[i];
  for (int i=0; i<6; i++) hess[i] = ahess[i] + bhess[i];

  if (value_needed()) {
      set_value(val);
      set_actual_value_accuracy(desired_value_accuracy());
    }
  if (gradient_needed()) {
      set_value(val);
      set_actual_value_accuracy(desired_value_accuracy());
      SCVector3 d(grad);
      set_gradient(d);
      set_actual_gradient_accuracy(desired_gradient_accuracy());
    }
  if (hessian_needed()) {
      ExEnv::err0() << indent
           << "BatchElectronDensity::compute(): hessian isn't yet implemented\n";
      abort();
    }
}

void
BatchElectronDensity::boundingbox(double valuemin,
                             double valuemax,
                             SCVector3& p1, SCVector3& p2)
{
#if 0
  // this is a very conservative bounding box
  // also, this code is not correct since extent is not
  // necessarily initialized
  if (alpha_dmat_ == 0) init();
  for (int i=0; i<3; i++) p1[i] = extent_->lower(i);
  for (int i=0; i<3; i++) p2[i] = extent_->upper(i);
#else
  Molecule& mol = *wfn_->molecule();

  if (mol.natom() == 0) {
      for (int i=0; i<3; i++) p1[i] = p2[i] = 0.0;
    }

  int i;
  for (i=0; i<3; i++) p1[i] = p2[i] = mol.r(0,i);
  for (i=1; i p2[j]) p2[j] = mol.r(i,j);
        }
    }
  for (i=0; i<3; i++) {
      p1[i] = p1[i] - 3.0;
      p2[i] = p2[i] + 3.0;
    }
#endif
}

/////////////////////////////////////////////////////////////////////////////
// DensityColorizer

static ClassDesc DensityColorizer_cd(
  typeid(DensityColorizer),"DensityColorizer",1,"public MoleculeColorizer",
  0, create, 0);

DensityColorizer::DensityColorizer(const Ref&keyval):
  MoleculeColorizer(keyval)
{
  wfn_ << keyval->describedclassvalue("wfn");
  reference_ = keyval->doublevalue("reference");
  if (keyval->error() == KeyVal::OK) have_reference_ = 1;
  else have_reference_ = 0;
  scale_ = keyval->doublevalue("scale");
  if (keyval->error() == KeyVal::OK) have_scale_ = 1;
  else have_scale_ = 0;
}

DensityColorizer::~DensityColorizer()
{
}

void
DensityColorizer::colorize(const Ref &poly)
{
  const double base = 0.3;
  int i;
  int nvertex = poly->nvertex();

  if (nvertex) {
      double *data = new double[nvertex];

      for (i=0; ivertex(i));
          data[i] = wfn_->density(v);
        }

      double min = data[0], max = data[0];
      for (i=1; i data[i]) min = data[i];
          if (max < data[i]) max = data[i];
        }

      double center, scale;

      if (have_reference_) center = reference_;
      else center = (max+min)/2.0; 

      double maxdiff = fabs(max - center);
      double mindiff = fabs(min - center);

      if (have_scale_) {
          scale = scale_;
        }
      else {
          if (maxdiff>mindiff && maxdiff>1.0e-6) scale = (1.0-base)/maxdiff;
          else if (mindiff>1.0e-6) scale = (1.0-base)/mindiff;
          else scale = (1.0-base);
        }

      ExEnv::out0() << indent << "DensityColorizer:"
           << scprintf(" reference=%6.5f", center)
           << scprintf(" scale=%8.4f",scale)
           << scprintf(" (%6.5f<=rho<=%6.5f)", max, min)
           << endl;
      for (i=0; iset_vertex_color(i,c);
        }

      delete[] data;
    }
}

/////////////////////////////////////////////////////////////////////////////
// GradDensityColorizer

static ClassDesc GradDensityColorizer_cd(
  typeid(GradDensityColorizer),"GradDensityColorizer",1,"public MoleculeColorizer",
  0, create, 0);

GradDensityColorizer::GradDensityColorizer(const Ref&keyval):
  MoleculeColorizer(keyval)
{
  wfn_ << keyval->describedclassvalue("wfn");
  reference_ = keyval->doublevalue("reference");
  if (keyval->error() == KeyVal::OK) have_reference_ = 1;
  else have_reference_ = 0;
  scale_ = keyval->doublevalue("scale");
  if (keyval->error() == KeyVal::OK) have_scale_ = 1;
  else have_scale_ = 0;
}

GradDensityColorizer::~GradDensityColorizer()
{
}

void
GradDensityColorizer::colorize(const Ref &poly)
{
  const double base = 0.3;
  int i;
  int nvertex = poly->nvertex();

  Ref den = new BatchElectronDensity(wfn_);

  if (nvertex) {
      double *data = new double[nvertex];

      for (i=0; ivertex(i));
          SCVector3 g;
          den->set_x(v);
          den->get_gradient(g);
          data[i] = g.norm();
        }

      double min = data[0], max = data[0];
      for (i=1; i data[i]) min = data[i];
          if (max < data[i]) max = data[i];
        }

      double center, scale;

      if (have_reference_) center = reference_;
      else center = (max+min)/2.0; 

      double maxdiff = fabs(max - center);
      double mindiff = fabs(min - center);

      if (have_scale_) {
          scale = scale_;
        }
      else {
          if (maxdiff>mindiff && maxdiff>1.0e-6) scale = (1.0-base)/maxdiff;
          else if (mindiff>1.0e-6) scale = (1.0-base)/mindiff;
          else scale = (1.0-base);
        }

      ExEnv::out0() << indent << "GradDensityColorizer:"
           << scprintf(" reference=%6.5f", center)
           << scprintf(" scale=%6.2f",scale)
           << scprintf(" (%6.5f<=rho<=%6.5f)", max, min)
           << endl;
      for (i=0; i 0.0) c.set_rgb(data[i]+base,0.3,0.3);
          else c.set_rgb(0.3,0.3,-data[i]+base);
          poly->set_vertex_color(i,c);
        }

      delete[] data;
    }
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/wfn/density.h�������������������������������������������������������0000644�0013352�0000144�00000020040�10307217370�020417� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// density.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_wfn_density_h
#define _chemistry_qc_wfn_density_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 
#include 
#include 

namespace sc {

/** This is a Volume that computer the electron density.  It
    can be used to generate isodensity surfaces. */
class ElectronDensity: public Volume {
  protected:
    Ref wfn_;
    virtual void compute();
  public:
    ElectronDensity(const Ref&);
    ElectronDensity(const Ref&);
    ~ElectronDensity();
    virtual void boundingbox(double valuemin,
                             double valuemax,
                             SCVector3& p1, SCVector3& p2);
};

/** This a more highly optimized than ElectronDensity since
    everything is precomputed.  However, it cannot be used
    if the density and/or geometry might change between
    computations of the density or bounding box, unless the
    obsolete member is called. */
class BatchElectronDensity: public Volume {
    void zero_pointers();
  protected:
    Ref wfn_;

    Ref basis_;

    // shared between threads
    double *alpha_dmat_;
    double *beta_dmat_;
    double *dmat_bound_;
    ShellExtent *extent_;

    // private data
    GaussianBasisSet::ValueData *valdat_;
    int ncontrib_;
    int *contrib_;
    int ncontrib_bf_;
    int *contrib_bf_;
    double *bs_values_;
    double *bsg_values_;
    double *bsh_values_;

    int nshell_;
    int nbasis_;
    int spin_polarized_;
    int linear_scaling_;
    int use_dmat_bound_;

    bool need_hessian_, need_gradient_;
    bool need_basis_hessian_, need_basis_gradient_;

    bool using_shared_data_;

    double accuracy_;
    virtual void init_common_data(bool initialize_density_matrices);
    // this must be called after common data is initialized,
    // either with init_common_data or by copying
    virtual void init_scratch_data();
    void compute_basis_values(const SCVector3&r);
    void compute_spin_density(const double *dmat,
                              double *rho, double *grad, double *hess);

    virtual void compute();
  public:

    /** This gives the elements of gradient arrays. */
    enum {X=0, Y=1, Z=2};
    /** This gives the elements of hessian arrays. */
    enum {XX=0, YX=1, YY=2, ZX=3, ZY=4, ZZ=5};

    BatchElectronDensity(const Ref&);
    BatchElectronDensity(const Ref&, double accuracy=DBL_EPSILON);
    /** This will construct copies of this.  If reference_parent_data is
        true, then data that do not change, such as the density matrices
        and shell extent, are referenced rather than copied.  In this case,
        the original object that allocated this items must be valid while
        copied objects are used to compute densities.  Also d must have
        already been intialized and the resulting copy is already initialized
        (and cannot be reinitialized).

        If reference_parent_data is false, then init must be called on this
        object before it is used.  */
    BatchElectronDensity(const Ref& d,
                         bool reference_parent_data=false);
    ~BatchElectronDensity();
    /** Returns the bounding box. */
    virtual void boundingbox(double valuemin,
                             double valuemax,
                             SCVector3& p1, SCVector3& p2);

    /** This will cause all stratch storage to be released. */
    void clear();

    /** This is a alternate to the Volume interface that avoids some of the
        overhead of that interface. */
    void compute_density(const SCVector3 &r,
                         double *alpha_density,
                         double *alpha_density_grad,
                         double *alpha_density_hessian,
                         double *beta_density,
                         double *beta_density_grad,
                         double *beta_density_hessian);

    /** This is called to finish initialization of the object.  It must not
        be called with objects that created in a way that they share parent
        data, those objects are initialized when they are constructed. This
        member is usually called automatically, however, if it will be used
        to initial other objects that share parent data, then it must be
        initialized first and this return is the way to do that.  If
        initialize_density_matrices is false, then the density matrices
        will be allocated, but not filled in.  They must be later filled in
        with set_densities. */
    virtual void init(bool initialize_density_matrices = true);

    /** This will fill in the internel copies of the density matrices with
        new values.  aden is the alpha density matrix and bden is the beta
        density matrix.  bden is ignored if the wavefunction is not spin
        polarized. */
    virtual void set_densities(const RefSymmSCMatrix &aden,
                               const RefSymmSCMatrix &bden);

    /** Turn linear scaling algorithm on/off. The effect of this will be
        delayed until the next time init() is called. */
    void set_linear_scaling(bool b) { linear_scaling_ = b; }

    /** Sets the accuracy.  */
    void set_accuracy(double a) { accuracy_ = a; }

    /** Turn use of density matrix bounds on/off. */
    void set_use_dmat_bound(bool b) { use_dmat_bound_ = b; }

    /** @name DFT Support Members.
        These return some of the internal data, some of which is
        only value after a density has been computed.  This data
        is needed by the density functional theory code. */
    //@{
    /** Return the alpha density matrix. */
    double *alpha_density_matrix() { return alpha_dmat_; }
    /** Return the beta density matrix. */
    double *beta_density_matrix()
        { return (spin_polarized_?beta_dmat_:alpha_dmat_); }
    int ncontrib() { return ncontrib_; }
    int *contrib() { return contrib_; }
    int ncontrib_bf() { return ncontrib_bf_; }
    int *contrib_bf() { return contrib_bf_; }
    double *bs_values() { return bs_values_; }
    double *bsg_values() { return bsg_values_; }
    double *bsh_values() { return bsh_values_; }
    /** To ensure that that the basis functions gradients are computed,
        use this. */
    void set_need_basis_gradient(bool b) { need_basis_gradient_ = b; }
    void set_need_basis_hessian(bool b) { need_basis_hessian_ = b; }
    //@}
};

class DensityColorizer: public MoleculeColorizer {
  protected:
    Ref wfn_;
    double scale_;
    double reference_;
    int have_scale_;
    int have_reference_;
  public:
    DensityColorizer(const Ref&);
    ~DensityColorizer();

    void colorize(const Ref &);
};

class GradDensityColorizer: public MoleculeColorizer {
  protected:
    Ref wfn_;
    double scale_;
    double reference_;
    int have_scale_;
    int have_reference_;
  public:
    GradDensityColorizer(const Ref&);
    ~GradDensityColorizer();

    void colorize(const Ref &);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/wfn/densval.cc������������������������������������������������������0000644�0013352�0000144�00000010344�10063106730�020534� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// densval.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 
#include 

#include 

using namespace sc;

// Function for returning electron charge density at a point
double Wavefunction::density(const SCVector3&r)
{
  int nbasis = basis()->nbasis();
  if (!bs_values) bs_values=new double[nbasis];

  // compute the basis set values
  GaussianBasisSet::ValueData *valdat
      = new GaussianBasisSet::ValueData(basis(), integral_);
  basis()->values(r,valdat,bs_values);
  delete valdat;

  //for (int i=0; ipetite_list()->evecs_to_AO_basis(natural_orbitals());
  RefDiagSCMatrix nd = natural_density();
  
  // loop over natural orbitals adding contributions to elec_density
  double elec_density=0.0;
  for (int i=0; inbasis();
  if (!bs_values) bs_values=new double[nbasis];
  if (!bsg_values) bsg_values=new double[nbasis*3];

  // compute the grad values and get the basis set values at the
  // same time
  GaussianBasisSet::ValueData *valdat
      = new GaussianBasisSet::ValueData(basis(), integral_);
  basis()->grad_values(r,valdat,bsg_values,bs_values);
  delete valdat;

  //for (int i=0; ipetite_list()->evecs_to_AO_basis(natural_orbitals());
  RefDiagSCMatrix nd = natural_density();
    
  // loop over natural orbitals adding contributions to elec_density
  double elec_density=0.0;
  grad[0] = grad[1] = grad[2] = 0.0;
  for (int i=0; i
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 

#include 

#include 
#include 
#include 

using namespace std;
using namespace sc;

/////////////////////////////////////////////////////////////////////////

static ClassDesc ExtendedHuckelWfn_cd(
  typeid(ExtendedHuckelWfn),"ExtendedHuckelWfn",1,"public OneBodyWavefunction",
  0, create, create);

ExtendedHuckelWfn::ExtendedHuckelWfn(StateIn& s) :
  SavableState(s),
  OneBodyWavefunction(s)
{
  s.get(nirrep_);
  s.get(docc_);
  s.get(socc_);
  s.get(user_occ_);
  s.get(total_charge_);
}

ExtendedHuckelWfn::ExtendedHuckelWfn(const Ref&keyval):
  OneBodyWavefunction(keyval)
{
  CharacterTable ct = molecule()->point_group()->char_table();

  nirrep_ = ct.ncomp();
  docc_ = new int[nirrep_];
  socc_ = new int[nirrep_];

  user_occ_ = 0;
  total_charge_ = keyval->intvalue("total_charge");

  int nuclear_charge = int(molecule()->nuclear_charge());
  int computed_charge = nuclear_charge;

  for (int i=0; i < nirrep_; i++) {
    docc_[i]=0;
    socc_[i]=0;

    if (keyval->exists("docc",i)) {
      docc_[i] = keyval->intvalue("docc",i);
      computed_charge -= 2*docc_[i];
      user_occ_ = 1;
      }
    if (keyval->exists("socc",i)) {
      socc_[i] = keyval->intvalue("socc",i);
      computed_charge -= 1*socc_[i];
      user_occ_ = 1;
      }
  }
  if (!keyval->exists("total_charge")) {
    if (user_occ_) total_charge_ = computed_charge;
    else total_charge_ = 0;
    }
  else if (total_charge_ != computed_charge && user_occ_) {
    ExEnv::err0() << indent
                 << "ERROR: ExtendedHuckelWfn: total_charge != computed_charge"
                 << endl;
    abort();
    }
  if (total_charge_ > nuclear_charge) {
    ExEnv::err0() << indent
                 << "ERROR: ExtendedHuckelWfn: total_charge > nuclear_charge"
                 << endl;
    abort();
  }
}

ExtendedHuckelWfn::~ExtendedHuckelWfn()
{
  delete[] docc_;
  delete[] socc_;
}

void
ExtendedHuckelWfn::save_data_state(StateOut&s)
{
  OneBodyWavefunction::save_data_state(s);
  s.put(nirrep_);
  s.put(docc_,nirrep_);
  s.put(socc_,nirrep_);
  s.put(user_occ_);
  s.put(total_charge_);
}

RefSymmSCMatrix
ExtendedHuckelWfn::h_eht_oso()
{
  Ref pl = integral()->petite_list();

  // Compute H in the AO basis
  double K = 1.75;
  Ref atominfo = molecule()->atominfo();
  RefSymmSCMatrix h_ao = pl->to_AO_basis(overlap());
  int natom = basis()->ncenter();
  int funcoff1 = 0;
  for (int atom1=0; atom1nbasis_on_center(atom1);
      double I1 = atominfo->ip(molecule()->Z(atom1));
      int funcoff2 = 0;
      for (int atom2=0; atom2<=atom1; atom2++) {
          int nbasis2 = basis()->nbasis_on_center(atom2);
          double I2 = atominfo->ip(molecule()->Z(atom2));
          for (int func1=0; func1 1) h_ao.print("h in the AO basis");

  // Compute H in the SO basis
  RefSymmSCMatrix h_so = pl->to_SO_basis(h_ao);

  if (debug_ > 1) {
    pl->to_AO_basis(overlap()).print("S in AO basis");
    overlap().print("S in SO basis");
    pl->aotoso().print("AO to SO transform");
    h_so.print("h in the SO basis");
  }

  // Compute H in the OSO basis
  RefSymmSCMatrix h_oso(oso_dimension(), basis_matrixkit());
  h_oso->assign(0.0);
  h_oso->accumulate_transform(so_to_orthog_so(),h_so);

  return h_oso;
}

RefSCMatrix
ExtendedHuckelWfn::oso_eigenvectors()
{
  if (!oso_eigenvectors_.computed() || !eigenvalues_.computed()) {
    RefSymmSCMatrix h_oso = h_eht_oso();

    if (debug_ > 1) {
      h_oso.print("h in ortho SO basis");
    }

    RefSCMatrix vec(oso_dimension(), oso_dimension(), basis_matrixkit());
    RefDiagSCMatrix val(oso_dimension(), basis_matrixkit());

    h_oso.diagonalize(val,vec);

    if (debug_ > 1) {
      val.print("h eigenvalues in ortho SO basis");
      vec.print("h eigenvectors in ortho SO basis");
    }
    oso_eigenvectors_=vec;
    oso_eigenvectors_.computed() = 1;

    eigenvalues_ = val;
    eigenvalues_.computed() = 1;

    if (!user_occ_) {
      int nelectron = int(molecule()->nuclear_charge()) - total_charge_;
      int ndocc = nelectron/2;
      int nsocc = nelectron%2;
      fill_occ(val, ndocc, docc_, nsocc, socc_);

      ExEnv::out0() << indent << "docc = [";
      for (int i=0; i(mo_density.pointer());
    if (!modens) {
      ExEnv::err0() << indent
                   << "ExtendedHuckelWfn::density: wrong MO matrix kit" << endl;
      abort();
    }

    modens->assign(0.0);
    for (int iblock=0; iblock < modens->nblocks(); iblock++) {
      RefDiagSCMatrix modens_ib = modens->block(iblock);
      int i;
      for (i=0; i < docc_[iblock]; i++)
        modens_ib->set_element(i, 2.0);
      for ( ; i < docc_[iblock]+socc_[iblock]; i++)
        modens_ib->set_element(i, 1.0);
    }

    if (debug_ > 1) mo_density.print("MO Density");

    RefSymmSCMatrix dens(so_dimension(), basis_matrixkit());
    dens->assign(0.0);
    dens->accumulate_transform(so_to_orthog_so().t() * mo_to_orthog_so(),
                               mo_density);

    if (debug_ > 1) {
      mo_density.print("MO Density");
      dens.print("SO Density");
      ExEnv::out0()
                   << indent << "Nelectron(MO) = " << mo_density.trace()
                   << endl
                   << indent << "Nelectron(SO) = "
                   << (overlap()*dens).trace()
                   << endl;
    }

    density_ = dens;
    density_.computed() = 1;
  }
      
  return density_.result_noupdate();   
}

double
ExtendedHuckelWfn::occupation(int ir, int i)
{
  if (i < docc_[ir])
    return 2.0;
  else if (i < docc_[ir]+socc_[ir])
    return 1.0;
  else
    return 0.0;
}

int
ExtendedHuckelWfn::spin_polarized()
{
  return 0;
}

int
ExtendedHuckelWfn::spin_unrestricted()
{
  return 0;
}

void
ExtendedHuckelWfn::compute()
{
  double e = (density()*core_hamiltonian()).trace();
  set_energy(e);
  set_actual_value_accuracy(desired_value_accuracy());
  return;
}

int
ExtendedHuckelWfn::value_implemented() const
{
  return 1;
}

void
ExtendedHuckelWfn::fill_occ(const RefDiagSCMatrix &evals,int ndocc,int *docc,
                   int nsocc, int *socc)
{
  BlockedDiagSCMatrix *bval
    = require_dynamic_cast(evals.pointer(),
                                           "ExtendedHuckelWfn: getting occupations");
  int nblock = bval->nblocks();
  if (nblock != nirrep_) {
    ExEnv::errn() << "ERROR: ExtendedHuckelWfn: fill_occ: nblock != nirrep" << endl
                 << "  nblock = " << nblock << endl
                 << "  nirrep = " << nirrep_ << endl;
    abort();
  }
  memset(docc,0,sizeof(docc[0])*nblock);
  memset(socc,0,sizeof(socc[0])*nblock);
  for (int i=0; iblock(j);
      if (block.null()) continue;
      double current = block->get_element(docc[j]);
      if (lowest_j < 0 || lowest > current) {
        lowest = current;
        lowest_j = j;
      }
    }
    docc[lowest_j]++;
  }
  for (int i=0; iblock(j)->get_element(docc[j]+socc[j]);
      if (lowest_j < 0 || lowest > current) {
        lowest = current;
        lowest_j = j;
      }
    }
    socc[lowest_j]++;
  }
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/wfn/eht.h�����������������������������������������������������������0000644�0013352�0000144�00000004056�07452522325�017537� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// eht.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_wfn_eht_h
#define _chemistry_qc_wfn_eht_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

namespace sc {

/* This computes the extended Huckel energy and wavefunction.  It is useful
   as a quick initial guess for other one body wavefunctions.  */
class ExtendedHuckelWfn: public OneBodyWavefunction {
  private:
    int nirrep_;
    int *docc_;
    int *socc_;
    int total_charge_;
    int user_occ_;

    void fill_occ(const RefDiagSCMatrix &evals,
                  int ndocc, int *docc, int nsocc = 0, int *socc = 0);

    void compute();

    RefSymmSCMatrix h_eht_oso();

  public:
    ExtendedHuckelWfn(StateIn&);
    ExtendedHuckelWfn(const Ref&);
    ~ExtendedHuckelWfn();

    void save_data_state(StateOut&);

    double occupation(int irrep, int vectornum);

    RefSCMatrix oso_eigenvectors();
    RefDiagSCMatrix eigenvalues();
    RefSymmSCMatrix density();
    int spin_polarized();
    int spin_unrestricted();

    int value_implemented() const;
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/wfn/hcorewfn.cc�����������������������������������������������������0000644�0013352�0000144�00000020066�10062731764�020727� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// hcorewfn.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 

#include 

#include 
#include 
#include 

using namespace std;
using namespace sc;

/////////////////////////////////////////////////////////////////////////

static ClassDesc HCoreWfn_cd(
  typeid(HCoreWfn),"HCoreWfn",1,"public OneBodyWavefunction",
  0, create, create);

HCoreWfn::HCoreWfn(StateIn& s) :
  SavableState(s),
  OneBodyWavefunction(s)
{
  s.get(nirrep_);
  s.get(docc_);
  s.get(socc_);
  s.get(user_occ_);
  s.get(total_charge_);
}

HCoreWfn::HCoreWfn(const Ref&keyval):
  OneBodyWavefunction(keyval)
{
  CharacterTable ct = molecule()->point_group()->char_table();

  nirrep_ = ct.ncomp();
  docc_ = new int[nirrep_];
  socc_ = new int[nirrep_];

  user_occ_ = 0;
  total_charge_ = keyval->intvalue("total_charge");

  int nuclear_charge = int(molecule()->nuclear_charge());
  int computed_charge = nuclear_charge;

  for (int i=0; i < nirrep_; i++) {
    docc_[i]=0;
    socc_[i]=0;

    if (keyval->exists("docc",i)) {
      docc_[i] = keyval->intvalue("docc",i);
      computed_charge -= 2;
      user_occ_ = 1;
      }
    if (keyval->exists("socc",i)) {
      socc_[i] = keyval->intvalue("socc",i);
      computed_charge -= 1;
      user_occ_ = 1;
      }
  }
  if (!keyval->exists("total_charge")) {
    if (user_occ_) total_charge_ = computed_charge;
    else total_charge_ = 0;
    }
  else if (total_charge_ != computed_charge && user_occ_) {
    ExEnv::err0() << indent
                 << "ERROR: HCoreWfn: total_charge != computed_charge"
                 << endl;
    abort();
    }
  if (total_charge_ > nuclear_charge) {
    ExEnv::err0() << indent
                 << "ERROR: HCoreWfn: total_charge > nuclear_charge"
                 << endl;
    abort();
  }
}

HCoreWfn::~HCoreWfn()
{
  delete[] docc_;
  delete[] socc_;
}

void
HCoreWfn::save_data_state(StateOut&s)
{
  OneBodyWavefunction::save_data_state(s);
  s.put(nirrep_);
  s.put(docc_,nirrep_);
  s.put(socc_,nirrep_);
  s.put(user_occ_);
  s.put(total_charge_);
}

RefSCMatrix
HCoreWfn::oso_eigenvectors()
{
  if (!oso_eigenvectors_.computed() || !eigenvalues_.computed()) {
    RefSymmSCMatrix hcore_oso(oso_dimension(), basis_matrixkit());
    hcore_oso->assign(0.0);
    hcore_oso->accumulate_transform(so_to_orthog_so(), core_hamiltonian());

    if (debug_ > 1) {
      core_hamiltonian().print("hcore in SO basis");
    }

    if (debug_ > 1) {
      hcore_oso.print("hcore in ortho SO basis");
    }

    RefSCMatrix vec(oso_dimension(), oso_dimension(), basis_matrixkit());
    RefDiagSCMatrix val(oso_dimension(), basis_matrixkit());

    hcore_oso.diagonalize(val,vec);

    if (debug_ > 1) {
      val.print("hcore eigenvalues in ortho SO basis");
      vec.print("hcore eigenvectors in ortho SO basis");
    }
    oso_eigenvectors_=vec;
    oso_eigenvectors_.computed() = 1;

    eigenvalues_ = val;
    eigenvalues_.computed() = 1;

    if (!user_occ_) {
      int nelectron = int(molecule()->nuclear_charge()) - total_charge_;
      int ndocc = nelectron/2;
      int nsocc = nelectron%2;
      fill_occ(val, ndocc, docc_, nsocc, socc_);

      ExEnv::out0() << indent << "docc = [";
      for (int i=0; i(mo_density.pointer());
    if (!modens) {
      ExEnv::err0() << indent
                   << "HCoreWfn::density: wrong MO matrix kit" << endl;
      abort();
    }

    modens->assign(0.0);
    for (int iblock=0; iblock < modens->nblocks(); iblock++) {
      RefDiagSCMatrix modens_ib = modens->block(iblock);
      int i;
      for (i=0; i < docc_[iblock]; i++)
        modens_ib->set_element(i, 2.0);
      for ( ; i < docc_[iblock]+socc_[iblock]; i++)
        modens_ib->set_element(i, 1.0);
    }

    RefSymmSCMatrix dens(so_dimension(), basis_matrixkit());
    dens->assign(0.0);
    dens->accumulate_transform(so_to_orthog_so().t() * mo_to_orthog_so(),
                               mo_density);

    if (debug_ > 1) {
      mo_density.print("MO Density");
      dens.print("SO Density");
      ExEnv::out0()
                   << indent << "Nelectron(MO) = " << mo_density.trace()
                   << endl
                   << indent << "Nelectron(SO) = "
                   << (overlap()*dens).trace()
                   << endl;
    }

    density_ = dens;
    density_.computed() = 1;
  }
      
  return density_.result_noupdate();   
}

double
HCoreWfn::occupation(int ir, int i)
{
  if (i < docc_[ir])
    return 2.0;
  else if (i < docc_[ir]+socc_[ir])
    return 1.0;
  else
    return 0.0;
}

int
HCoreWfn::spin_polarized()
{
  return 0;
}

int
HCoreWfn::spin_unrestricted()
{
  return 0;
}

void
HCoreWfn::compute()
{
  double e = (density()*core_hamiltonian()).trace();
  set_energy(e);
  set_actual_value_accuracy(desired_value_accuracy());
  return;
}

int
HCoreWfn::value_implemented() const
{
  return 1;
}

void
HCoreWfn::fill_occ(const RefDiagSCMatrix &evals,int ndocc,int *docc,
                   int nsocc, int *socc)
{
  BlockedDiagSCMatrix *bval
    = require_dynamic_cast(evals.pointer(),
                                           "HCoreWave: getting occupations");
  int nblock = bval->nblocks();
  if (nblock != nirrep_) {
    ExEnv::errn() << "ERROR: HCoreWfn: fill_occ: nblock != nirrep" << endl
                 << "  nblock = " << nblock << endl
                 << "  nirrep = " << nirrep_ << endl;
    abort();
  }
  memset(docc,0,sizeof(docc[0])*nblock);
  memset(socc,0,sizeof(socc[0])*nblock);
  for (int i=0; iblock(j);
      if (block.null()) continue;
      double current = block->get_element(docc[j]);
      if (lowest_j < 0 || lowest > current) {
        lowest = current;
        lowest_j = j;
      }
    }
    docc[lowest_j]++;
  }
  for (int i=0; iblock(j)->get_element(docc[j]+socc[j]);
      if (lowest_j < 0 || lowest > current) {
        lowest = current;
        lowest_j = j;
      }
    }
    socc[lowest_j]++;
  }
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/wfn/linkage.h�������������������������������������������������������0000644�0013352�0000144�00000002722�10407617451�020366� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// linkage.h
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_wfn_linkage_h
#define _chemistry_qc_wfn_linkage_h

#include 
#include 
#include 
#include 

namespace sc {

static ForceLink wfn_force_link_a_;
static ForceLink wfn_force_link_b_;
static ForceLink wfn_force_link_c_;
static ForceLink wfn_force_link_d_;
static ForceLink wfn_force_link_e_;

}

#endif
����������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/wfn/nao.cc����������������������������������������������������������0000644�0013352�0000144�00000067265�10171344661�017702� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// nao.cc
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

#undef DEBUG

namespace sc {
static RefSCMatrix
operator *(const RefDiagSCMatrix &d, const RefSymmSCMatrix &s)
{
  RefSCMatrix ret(s.dim(), s.dim(), s.kit());
  int n = s.dim()->n();
  for (int i=0; in();
  for (int i=0; i kit = S.kit();

  // find a symmetric orthogonalization transform
  RefSCMatrix trans(tdim,tdim,kit);
  RefDiagSCMatrix eigval(tdim,kit);

  S.diagonalize(eigval,trans);

  Ref squareroot = new SCElementSquareRoot;
  eigval.element_op(squareroot);

  Ref invert = new SCElementInvert(1.0e-12);
  eigval.element_op(invert);

  RefSymmSCMatrix OL(tdim,kit);
  OL.assign(0.0);
  // OL = trans * eigval * trans.t();
  OL.accumulate_transform(trans, eigval);
  return OL;
}

static void
delete_partition_info(int natom, int *maxam_on_atom,
                      int **nam_on_atom, int ***amoff_on_atom)
{
  int i, j;
  for (i=0; i= nb) {
          ExEnv::errn() << "assemble: bad Nm_map" << endl;
          abort();
        }
      N.assign_column(Nm.get_column(i), Nm_map[i]);
    }
  for (i=0; i= nb) {
          ExEnv::errn() << "assemble: bad Nr1_map" << endl;
          abort();
        }
      N.assign_column(Nr1.get_column(i), Nr1_map[i]);
    }
  for (i=0; i= nb) {
          ExEnv::errn() << "assemble: bad Nr2_map" << endl;
          abort();
        }
      N.assign_column(Nr2.get_column(i), Nr2_map[i]);
    }
  return N;
}

// form symmetry average NAO for each atom
static void
form_nao(const RefSymmSCMatrix &P, const RefSymmSCMatrix &S,
         const RefSCMatrix &N, const RefDiagSCMatrix &W, int natom,
         int *maxam_on_atom, int **nam_on_atom, int ***amoff_on_atom,
         const Ref& kit)
{
  int i,j,k,l,m;

  N.assign(0.0);
  W.assign(0.0);

  for (i=0; i b = basis();
  Ref pl = integral()->petite_list();

  // compute S, the ao basis overlap
  RefSymmSCMatrix blockedS = pl->to_AO_basis(overlap());
  RefSymmSCMatrix S
      = dynamic_cast(blockedS.pointer())->block(0);
  blockedS = 0;
# ifdef DEBUG
  S.print("S");
# endif

  // compute P, the ao basis density
  RefSymmSCMatrix P
      = dynamic_cast(ao_density().pointer())->block(0);

  // why?  good question.
  RefSymmSCMatrix Ptmp = P->clone();
  Ptmp.assign(0.0);
  Ptmp->accumulate_transform(S, P);
# ifdef DEBUG
  P.print("P");
  ExEnv::out0() << "nelec = " << (mhalf(S) * Ptmp * mhalf(S)).trace() << endl;
  ExEnv::out0() << "nelec(2) = " << (P * S).trace() << endl;
# endif
  P = Ptmp;
  Ptmp = 0;

  int i,j,k,l;
  int nb = b->nbasis();
  int nsh = b->nshell();
  int natom = molecule()->natom();

# ifdef DEBUG
  ExEnv::out0() << "nb = " << nb << endl;
  ExEnv::out0() << "nsh = " << nsh << endl;
  ExEnv::out0() << "natom = " << natom << endl;
# endif

  // Step 2a. Transform to solid harmonics.
  // -- for now program will abort if basis does not use only S.H and cart d.
  RefSCDimension aodim = P.dim();
  RefSCMatrix Tdfg(aodim, aodim, matrixkit());
  Tdfg->unit();
  for (i=0; ishell(i);
      int off = b->shell_to_function(i);
      for (j=0; jnew_spherical_transform_iter(2,0,0);
              for (sti->begin(); sti->ready(); sti->next()) {
                  Tdfg->set_element(off + sti->pureindex(),
                                    off + sti->cartindex(),
                                    sti->coef());
                }
              delete sti;
              // now for the pure d part of the cartesian d shell
              sti = integral()->new_spherical_transform_iter(2,0,2);
              for (sti->begin(); sti->ready(); sti->next()) {
                  Tdfg->set_element(off + sti->pureindex() + 1,
                                    off + sti->cartindex(),
                                    sti->coef());
                }
              delete sti;
            }
          else if (shell.am(j) > 2 && ! shell.is_pure(j)) {
              ExEnv::errn() << "NAOs can only be computed for puream if am > 2" << endl;
              abort();
            }
          off += shell.nfunction(j);
        }
    }

  // Tdfg should already be orthogonal, normalize them
//   RefSCMatrix Tdfgo = Tdfg*Tdfg.t();
//   RefDiagSCMatrix Tdfg_norm(Tdfg.rowdim(), matrixkit());
//   for (i=0; iZ(i);
      r_maxam_on_atom[i] = maxam_on_atom[i];
      r_nam_on_atom[i] = new int[r_maxam_on_atom[i]+1];
      for (j=0; j<=r_maxam_on_atom[i]; j++) {
          r_nam_on_atom[i][j] = nam_on_atom[i][j] - nnmb_atom(z,j);
          if (r_nam_on_atom[i][j] < 0) {
              ExEnv::errn() << "NAO: < 0 rydberg orbitals of a given type" << endl;
              abort();
            }
        }
      r_amoff_on_atom[i] = new int*[r_maxam_on_atom[i]+1];
      for (j=0; j<=r_maxam_on_atom[i]; j++) {
          r_amoff_on_atom[i][j] = new int[r_nam_on_atom[i][j]];
          for (k=0; k6) index = 6;
      else index = i;
      ExEnv::out0() << "    ne(" << am[index] << ") ";
    }
  ExEnv::out0() << endl;
  for (i=0; iatom_symbol(i));
      ExEnv::out0() << indent
           << scprintf("%3d   %2s   % 8.6f",i + 1,
                       symbol.c_str(),
                       double(molecule()->Z(i)) - e);
      if (atom_charges) {
          atom_charges[i] = molecule()->Z(i) - e;
        }
      for (j=0; j<=maxam_on_atom[i]; j++) {
          e = 0.0;
          for (k=0; k
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 
#include 
#include 

using namespace sc;

// Function for returning an orbital value at a point
double Wavefunction::natural_orbital(const SCVector3& r, int iorb)
{
  return orbital(r,iorb,natural_orbitals());
}

// Function for returning an orbital value at a point
double Wavefunction::natural_orbital_density(const SCVector3& r,
                                             int iorb,
                                             double* orbval)
{
  return orbital_density(r,iorb,natural_orbitals(),orbval);
}

// Function for returning an orbital value at a point
double Wavefunction::orbital(const SCVector3& r,
                             int iorb,
                             const RefSCMatrix& orbs)
{
    int nbasis = basis()->nbasis();
    if (!bs_values) bs_values=new double[nbasis];

    // compute the basis set values
    GaussianBasisSet::ValueData *valdat
        = new GaussianBasisSet::ValueData(basis(), integral_);
    basis()->values(r,valdat,bs_values);
    delete valdat;
    
    // loop over basis functions
    double orb_value = 0;
    for (int i=0; i
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 

#include 
#include 
#include 

#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

#define DEBUG 0

#ifndef DBL_EPSILON
#define DBL_EPSILON 1.0e-15
#endif

static ClassDesc OneBodyWavefunction_cd(
  typeid(OneBodyWavefunction),"OneBodyWavefunction",1,"public Wavefunction",
  0, 0, 0);

OneBodyWavefunction::OneBodyWavefunction(const Ref&keyval):
  Wavefunction(keyval),
  density_(this),
  oso_eigenvectors_(this),
  eigenvalues_(this),
  nirrep_(0),
  nvecperirrep_(0),
  occupations_(0),
  alpha_occupations_(0),
  beta_occupations_(0)
{
  double acc = keyval->doublevalue("eigenvector_accuracy");
  if (keyval->error() != KeyVal::OK)
    acc = value_.desired_accuracy();
  
  oso_eigenvectors_.set_desired_accuracy(acc);
  eigenvalues_.set_desired_accuracy(acc);

  if (oso_eigenvectors_.desired_accuracy() < DBL_EPSILON) {
    oso_eigenvectors_.set_desired_accuracy(DBL_EPSILON);
    eigenvalues_.set_desired_accuracy(DBL_EPSILON);
  }
}

OneBodyWavefunction::OneBodyWavefunction(StateIn&s):
  SavableState(s),
  Wavefunction(s),
  density_(this),
  oso_eigenvectors_(this),
  eigenvalues_(this),
  nirrep_(0),
  nvecperirrep_(0),
  occupations_(0),
  alpha_occupations_(0),
  beta_occupations_(0)
{
  oso_eigenvectors_.result_noupdate() =
    basis_matrixkit()->matrix(oso_dimension(), oso_dimension());
  oso_eigenvectors_.restore_state(s);
  oso_eigenvectors_.result_noupdate().restore(s);

  eigenvalues_.result_noupdate() =
    basis_matrixkit()->diagmatrix(oso_dimension());
  eigenvalues_.restore_state(s);
  eigenvalues_.result_noupdate().restore(s);

  density_.result_noupdate() =
    basis_matrixkit()->symmmatrix(so_dimension());
  density_.restore_state(s);
  density_.result_noupdate().restore(s);
}

OneBodyWavefunction::~OneBodyWavefunction()
{
  if (nvecperirrep_) {
    delete[] nvecperirrep_;
    delete[] occupations_;
    delete[] alpha_occupations_;
    delete[] beta_occupations_;
  }
  nirrep_=0;
  nvecperirrep_=0;
  occupations_=0;
  alpha_occupations_=0;
  beta_occupations_=0;
}

void
OneBodyWavefunction::save_data_state(StateOut&s)
{
  Wavefunction::save_data_state(s);

  oso_eigenvectors_.save_data_state(s);
  oso_eigenvectors_.result_noupdate().save(s);

  eigenvalues_.save_data_state(s);
  eigenvalues_.result_noupdate().save(s);

  density_.save_data_state(s);
  density_.result_noupdate().save(s);
}

RefSCMatrix
OneBodyWavefunction::projected_eigenvectors(const Ref& owfn,
                                            int alp)
{
  //............................................................
  // first obtain the guess density matrix

  // The old density in the old SO basis
  RefSymmSCMatrix oldP_so;
  if (owfn->spin_unrestricted()) {
    if (alp) oldP_so = owfn->alpha_density();
    else oldP_so = owfn->beta_density();
  }
  else oldP_so = owfn->density();

  ExEnv::out0() << endl << indent
       << "Projecting the guess density.\n"
       << endl;
  ExEnv::out0() << incindent;

  // The old overlap
  RefSymmSCMatrix oldS = owfn->overlap();
  ExEnv::out0() << indent
       << "The number of electrons in the guess density = "
       << (oldP_so*oldS).trace() << endl;

  // Transform the old SO overlap into the orthogonal SO basis, oSO
  RefSCMatrix old_so_to_oso = owfn->so_to_orthog_so();
  RefSymmSCMatrix oldP_oso(owfn->oso_dimension(), owfn->basis_matrixkit());
  oldP_oso->assign(0.0);
  oldP_oso->accumulate_transform(old_so_to_oso, oldP_so);

  //............................................................
  // transform the guess density into the current basis

  // the transformation matrix is the new basis/old basis overlap
  integral()->set_basis(owfn->basis(), basis());
  RefSCMatrix old_to_new_ao(owfn->basis()->basisdim(), basis()->basisdim(),
                            basis()->matrixkit());
  Ref op = new OneBodyIntOp(integral()->overlap());
  old_to_new_ao.assign(0.0);
  old_to_new_ao.element_op(op);
  op = 0;
  integral()->set_basis(basis());

  // now must transform the transform into the SO basis
  Ref pl = integral()->petite_list();
  Ref oldpl = owfn->integral()->petite_list();
  RefSCMatrix blocked_old_to_new_ao(oldpl->AO_basisdim(), pl->AO_basisdim(),
                                    basis()->so_matrixkit());
  blocked_old_to_new_ao->convert(old_to_new_ao);
  RefSCMatrix old_to_new_so
    = oldpl->sotoao() * blocked_old_to_new_ao * pl->aotoso();

  // now must transform the transform into the orthogonal SO basis
  RefSCMatrix so_to_oso = so_to_orthog_so();
  RefSCMatrix old_to_new_oso = owfn->so_to_orthog_so_inverse().t()
                             * old_to_new_so
                             * so_to_oso.t();
  old_so_to_oso = 0;
  old_to_new_so = 0;
  
  // The old density transformed to the new orthogonal SO basis
  RefSymmSCMatrix newP_oso(oso_dimension(), basis_matrixkit());
  newP_oso->assign(0.0);
  newP_oso->accumulate_transform(old_to_new_oso.t(), oldP_oso);
  old_to_new_oso = 0;
  oldP_oso = 0;
  //newP_oso.print("projected orthoSO density");

  ExEnv::out0() << indent
       << "The number of electrons in the projected density = "
       << newP_oso.trace() << endl;

  //............................................................

  // reverse the sign of the density so the eigenvectors will
  // be ordered in the right way
  newP_oso.scale(-1.0);

  // use the guess density in the new basis to find the orbitals
  // (the density should be diagonal in the MO basis--this proceedure
  // will not give canonical orbitals, but they should at least give
  // a decent density)
  RefDiagSCMatrix newP_oso_vals(newP_oso.dim(), basis_matrixkit());
  RefSCMatrix newP_oso_vecs(newP_oso.dim(), newP_oso.dim(), basis_matrixkit());
  newP_oso.diagonalize(newP_oso_vals, newP_oso_vecs);
  //newP_oso_vals.print("eigenvalues of projected density");

  // Reordering of the vectors isn't needed because of the way
  // the density was scaled above.
  RefSCMatrix newvec_oso = newP_oso_vecs;

  if (debug_ >= 2) {
      newvec_oso.print("projected ortho SO vector");
      so_to_oso.print("SO to ortho SO transformation");
    }

  ExEnv::out0() << decindent;
  return newvec_oso;
}

// this is a hack for big basis sets where the core hamiltonian eigenvalues
// are total garbage.  Use the old wavefunction's occupied eigenvalues, and
// set all others to 99.

RefDiagSCMatrix
OneBodyWavefunction::projected_eigenvalues(const Ref& owfn,
                                           int alp)
{
  // get the old eigenvalues and the new core hamiltonian evals
  RefDiagSCMatrix oval;
  if (owfn->spin_unrestricted()) {
    if (alp)
      oval = owfn->alpha_eigenvalues();
    else
      oval = owfn->beta_eigenvalues();
  } else
    oval = owfn->eigenvalues();

  BlockedDiagSCMatrix *ovalp =
    require_dynamic_cast(oval.pointer(),
      "OneBodyWavefunction::projected_eigenvalues: oval"
      );
    
  // get the core hamiltonian eigenvalues
  RefDiagSCMatrix val;
  hcore_guess(val);
  BlockedDiagSCMatrix *valp =
    require_dynamic_cast(val.pointer(),
      "OneBodyWavefunction::projected_eigenvalues: val"
      );

  RefSCDimension oso = oso_dimension();
  RefSCDimension ooso = owfn->oso_dimension();

  for (int irrep=0; irrep < valp->nblocks(); irrep++) {
    // find out how many occupied orbitals there should be

    int nf = oso->blocks()->size(irrep);
    int nfo = ooso->blocks()->size(irrep);

    int nocc = 0;
    if (owfn->spin_unrestricted()) {
      if (alp)
        while (owfn->alpha_occupation(irrep,nocc) &&
               nocc < nfo) nocc++;
      else
        while (owfn->beta_occupation(irrep,nocc) &&
               nocc < nfo) nocc++;
    } else
      while (owfn->occupation(irrep,nocc) &&
             nocc < nfo) nocc++;

    if (!nf)
      continue;
    
    double *vals = new double[nf];
    valp->block(irrep)->convert(vals);

    int i;
    if (nfo) {
      double *ovals = new double[nfo];
      ovalp->block(irrep)->convert(ovals);
      for (i=0; i < nocc; i++) vals[i] = ovals[i];
      delete[] ovals;
    }
    
    for (i=nocc; i < nf; i++)
      vals[i] = 99.0;

    valp->block(irrep)->assign(vals);

    delete[] vals;
  }

#if DEBUG
  val.print("projected values");
#endif

  return val;
}

RefSCMatrix
OneBodyWavefunction::so_to_mo()
{
  // works for transforming H, S, etc (covariant)
  return orthog_so_to_mo() * so_to_orthog_so();
  // works for transforming the Density (contravariant)
  //return orthog_so_to_mo() * so_to_orthog_so_inverse().t();
}

RefSCMatrix
OneBodyWavefunction::orthog_so_to_mo()
{
  return oso_eigenvectors().t();
}

RefSCMatrix
OneBodyWavefunction::mo_to_so()
{
  // works for transforming H, S, etc (covariant)
  return so_to_orthog_so_inverse() * mo_to_orthog_so();
  // works for transforming the Density (contravariant)
  //return so_to_orthog_so().t() * mo_to_orthog_so();
}

RefSCMatrix
OneBodyWavefunction::mo_to_orthog_so()
{
  return oso_eigenvectors();
}

RefSCMatrix
OneBodyWavefunction::eigenvectors()
{
  return so_to_orthog_so().t() * oso_eigenvectors();
}

RefSCMatrix
OneBodyWavefunction::hcore_guess()
{
  RefDiagSCMatrix val;
  return hcore_guess(val);
}

RefSCMatrix
OneBodyWavefunction::hcore_guess(RefDiagSCMatrix &val)
{
  RefSCMatrix vec(oso_dimension(), oso_dimension(), basis_matrixkit());
  val = basis_matrixkit()->diagmatrix(oso_dimension());

  // I'm about to do something strange, but it will only work
  // if the SO and orthogonal SO dimensions are equivalent.  This
  // is not the case for canonical orthogonalization when there
  // are linear dependencies.
  if (so_dimension()->equiv(oso_dimension())) {
    // Yes, this is diagonalizing Hcore in a nonorthogonal basis
    // and does not really make any sense--except it seems to
    // always give a better initial guess.  I don't understand
    // why it works better.
    core_hamiltonian().diagonalize(val,vec);
  }
  else {
    RefSymmSCMatrix hcore_oso(oso_dimension(), basis_matrixkit());
    hcore_oso->assign(0.0);
    hcore_oso->accumulate_transform(so_to_orthog_so(), core_hamiltonian());

    if (debug_ > 1) {
      hcore_oso.print("hcore in ortho SO basis");
    }

    hcore_oso.diagonalize(val,vec);

    if (debug_ > 1) {
      val.print("hcore eigenvalues in ortho SO basis");
      vec.print("hcore eigenvectors in ortho SO basis");
    }
  }

  return vec;
}

// Function for returning an orbital value at a point
double
OneBodyWavefunction::orbital(const SCVector3& r, int iorb)
{
  return Wavefunction::orbital(r,iorb,eigenvectors());
}

// Function for returning an orbital value at a point
double
OneBodyWavefunction::orbital_density(const SCVector3& r,
                                            int iorb,
                                            double* orbval)
{
  return Wavefunction::orbital_density(r,iorb,eigenvectors(),orbval);
}

void
OneBodyWavefunction::print(ostream&o) const
{
  Wavefunction::print(o);
}

void
OneBodyWavefunction::init_sym_info()
{
  RefSCDimension d = oso_dimension();
  nirrep_ = d->blocks()->nblock();
  nvecperirrep_ = new int[nirrep_];
  occupations_ = new double[d->n()];
  alpha_occupations_ = new double[d->n()];
  beta_occupations_ = new double[d->n()];

  int ij=0;
  for (int i=0; i < nirrep_; i++) {
    nvecperirrep_[i] = d->blocks()->size(i);

    for (int j=0; j < nvecperirrep_[i]; j++, ij++) {
      if (!spin_unrestricted()) occupations_[ij] = occupation(i,j);
      else occupations_[ij] = 0.0;
      alpha_occupations_[ij] = alpha_occupation(i,j);
      beta_occupations_[ij] = beta_occupation(i,j);
    }
  }
}

double
OneBodyWavefunction::occupation(int vectornum)
{
  if (spin_unrestricted()) {
    ExEnv::errn() << "OneBodyWavefunction::occupation: called for USCF case"
                 << endl;
    abort();
  }
  if (!nirrep_) init_sym_info();
  return occupations_[vectornum];
}

double
OneBodyWavefunction::alpha_occupation(int vectornum)
{
  if (!nirrep_) init_sym_info();
  return alpha_occupations_[vectornum];
}

double
OneBodyWavefunction::beta_occupation(int vectornum)
{
  if (!nirrep_) init_sym_info();
  return beta_occupations_[vectornum];
}

double
OneBodyWavefunction::alpha_occupation(int irrep, int vectornum)
{
  if (!spin_polarized())
    return 0.5*occupation(irrep, vectornum);
  
  ExEnv::errn() << class_name() << "::alpha_occupation not implemented" << endl;
  abort();
  return 0;
}

double
OneBodyWavefunction::beta_occupation(int irrep, int vectornum)
{
  if (!spin_polarized())
    return 0.5*occupation(irrep, vectornum);
  
  ExEnv::errn() << class_name() << "::beta_occupation not implemented" << endl;
  abort();
  return 0;
}

RefSCMatrix
OneBodyWavefunction::oso_alpha_eigenvectors()
{
  if (!spin_unrestricted())
    return oso_eigenvectors().copy();

  ExEnv::errn() << class_name() << "::oso_alpha_eigenvectors not implemented" << endl;
  abort();
  return 0;
}

RefSCMatrix
OneBodyWavefunction::oso_beta_eigenvectors()
{
  if (!spin_unrestricted())
    return oso_eigenvectors().copy();

  ExEnv::errn() << class_name() << "::oso_beta_eigenvectors not implemented" << endl;
  abort();
  return 0;
}

RefSCMatrix
OneBodyWavefunction::alpha_eigenvectors()
{
  if (!spin_unrestricted())
    return eigenvectors().copy();

  ExEnv::errn() << class_name() << "::alpha_eigenvectors not implemented" << endl;
  abort();
  return 0;
}

RefSCMatrix
OneBodyWavefunction::beta_eigenvectors()
{
  if (!spin_unrestricted())
    return eigenvectors().copy();

  ExEnv::errn() << class_name() << "::beta_eigenvectors not implemented" << endl;
  abort();
  return 0;
}

RefDiagSCMatrix
OneBodyWavefunction::alpha_eigenvalues()
{
  if (!spin_unrestricted())
    return eigenvalues().copy();

  ExEnv::errn() << class_name() << "::alpha_eigenvalues not implemented" << endl;
  abort();
  return 0;
}

RefDiagSCMatrix
OneBodyWavefunction::beta_eigenvalues()
{
  if (!spin_unrestricted())
    return eigenvalues().copy();

  ExEnv::errn() << class_name() << "::beta_eigenvalues not implemented" << endl;
  abort();
  return 0;
}

int
OneBodyWavefunction::nelectron()
{
  int noso = oso_dimension()->n();
  double tocc = 0.0;
  if (!spin_polarized()) {
    for (int i=0; ipoint_group()))
    return 0;

  newocc = new int[corrtab.subn()];
  memset(newocc,0,sizeof(int)*corrtab.subn());

  for (int i=0; i
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_wfn_obwfn_h
#define _chemistry_qc_wfn_obwfn_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

namespace sc {

/**A OneBodyWavefunction is a MolecularEnergy that solves an effective
one-body problem. */
class OneBodyWavefunction: public Wavefunction {
 protected:
    ResultRefSymmSCMatrix density_;
    AccResultRefSCMatrix oso_eigenvectors_;
    AccResultRefDiagSCMatrix eigenvalues_;
    int nirrep_;
    int *nvecperirrep_;
    double *occupations_;
    double *alpha_occupations_;
    double *beta_occupations_;

    void init_sym_info();

    // oldocc is converted to newocc using the correlation
    // table between initial_pg_ and the current point group
    // returns 1 if successful and 0 otherwise.  newocc is
    // delete[]'ed and new'ed.
    int form_occupations(int *&newocc, const int *oldocc);

 public:
    OneBodyWavefunction(StateIn&);
    /** The KeyVal constructor.
        


        
eigenvector_accuracy
 Gives the accuracy to which
        eigenvectors are initially computed.  The default 1.0e-7.
        Accuracies are usually adjusted as needed anyway, so it should not
        be necessary to change this.

        

    */
    OneBodyWavefunction(const Ref&);
    ~OneBodyWavefunction();

    void save_data_state(StateOut&);

    int nelectron();

    /** Overload of Function::set_desired_value_accuracy(). Must update
        accuracy of the eigenvectors and the eigenvalues */
    void set_desired_value_accuracy(double eps);

    // Following is a proposed interface to make the meaning of
    // the various transformation matrices less confusing.
//     /** These members give metrics and basis transformations
//         using the covariant/contravariant tensor notation. */
//     //@{
//     /** Returns the transformation matrix that converts
//         a contravariant SO tensor index to a contravariant
//         MO tensor index.
//      */
//     RefSCMatrix t_mo_so_I_J();
//     /** Returns the transformation matrix that converts a covariant SO
//         tensor index to a covariant MO tensor index.
//      */
//     RefSCMatrix t_mo_so_i_j();
//     /** Returns the transformation matrix that converts
//         a contravariant MO tensor index to a contravariant
//         SO tensor index.
//      */
//     RefSCMatrix t_mo_so_I_J();
//     /** Returns the transformation matrix that converts a covariant MO
//         tensor index to a covariant SO tensor index.
//      */
//     RefSCMatrix t_mo_so_i_j();
//     /** Returns the metric for converting a covariant SO index into
//         a contravariant one. */
//     RefSCMatrix g_so_I_j();
//     /** Returns the metric for converting a contravariant SO index into
//         a covariant one. */
//     RefSCMatrix g_so_i_J();
//     //@}

    /// Returns the SO to MO transformation matrix.
    RefSCMatrix so_to_mo();
    /// Returns the orthogonal-SO to MO transformation matrix.
    RefSCMatrix orthog_so_to_mo();
    /// Returns the MO to SO transformation matrix.
    RefSCMatrix mo_to_so();
    /** Returns the MO to orthogonal-SO transformation matrix.
        This returns the same matrix as oso_eigenvectors(). */
    RefSCMatrix mo_to_orthog_so();

    /** Deprecated.  Use so_to_mo().t() instead. */
    RefSCMatrix eigenvectors();
    /** Returns the orthogonal MO (columns) to orthogonal-SO (rows) transformation
        matrix. */
    virtual RefSCMatrix oso_eigenvectors() = 0;
    /** Returns the MO basis eigenvalues. */
    virtual RefDiagSCMatrix eigenvalues() = 0;
    /** Returns the occupation.  The irreducible representation and the
        vector number within that representation are given as arguments. */
    virtual double occupation(int irrep, int vectornum) = 0;
    /** Returns the occupation. The vector number in the MO basis is given
        as an argument. */
    double occupation(int vectornum);

    /// Return 1 if the alpha orbitals are not equal to the beta orbitals.
    virtual int spin_unrestricted() = 0;

    /** Returns the alpha occupation.  The irreducible representation and the
        vector number within that representation are given as arguments. */
    virtual double alpha_occupation(int irrep, int vectornum);
    /** Returns the beta occupation.  The irreducible representation and the
        vector number within that representation are given as arguments. */
    virtual double beta_occupation(int irrep, int vectornum);
    /** Returns the alpha occupation. The vector number in the MO basis is
        given as an argument. */
    double alpha_occupation(int vectornum);
    /** Returns the beta occupation. The vector number in the MO basis is
        given as an argument. */
    double beta_occupation(int vectornum);
    
    // Return alpha and beta electron densities
    virtual RefSCMatrix oso_alpha_eigenvectors();
    virtual RefSCMatrix oso_beta_eigenvectors();
    virtual RefSCMatrix alpha_eigenvectors();
    virtual RefSCMatrix beta_eigenvectors();
    virtual RefDiagSCMatrix alpha_eigenvalues();
    virtual RefDiagSCMatrix beta_eigenvalues();

    virtual RefDiagSCMatrix
      projected_eigenvalues(const Ref&, int alp=1);
    /** Projects the density into the current basis set.  Returns an
        orthogonalized SO to MO transformation with the orbitals. */
    virtual RefSCMatrix projected_eigenvectors(const Ref&,
                                               int alp=1);
    /** Return a guess vector.  The guess transforms the orthogonal SO
        basis to the MO basis. */
    virtual RefSCMatrix hcore_guess();
    /** Return a guess vector and the eigenvalues.  The guess ransforms the
        orthogonal SO basis to the MO basis. Storage for the eigenvalues
        will be allocated. */
    virtual RefSCMatrix hcore_guess(RefDiagSCMatrix &val);

    void symmetry_changed();
    
    double orbital(const SCVector3& r, int iorb);
    double orbital_density(const SCVector3& r, int iorb, double* orbval = 0);

    void print(std::ostream&o=ExEnv::out0()) const;
};


// This is useful as an initial guess for other one body wavefunctions
class HCoreWfn: public OneBodyWavefunction {
  private:
    int nirrep_;
    int *docc_;
    int *socc_;
    int total_charge_;
    int user_occ_;

    void fill_occ(const RefDiagSCMatrix &evals,
                  int ndocc, int *docc, int nsocc = 0, int *socc = 0);

    void compute();

  public:
    HCoreWfn(StateIn&);
    HCoreWfn(const Ref&);
    ~HCoreWfn();

    void save_data_state(StateOut&);

    double occupation(int irrep, int vectornum);

    RefSCMatrix oso_eigenvectors();
    RefDiagSCMatrix eigenvalues();
    RefSymmSCMatrix density();
    int spin_polarized();
    int spin_unrestricted();

    int value_implemented() const;
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/wfn/orbital.cc0000644001335200001440000000536007452522325020550 0ustar  cljanssusers//
// orbital.cc
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 

#include 
#include 
#include 
#include 

using namespace sc;

static ClassDesc Orbital_cd(
  typeid(Orbital),"Orbital",1,"public Volume",
  0, create, 0);

Orbital::Orbital(const Ref &keyval):
  Volume(keyval)
{
  wfn_ << keyval->describedclassvalue("wfn");
  orbital_ = keyval->intvalue("orbital");
}

Orbital::Orbital(const Ref& wfn, int orbital):
  Volume(),
  wfn_(wfn),
  orbital_(orbital)
{
}

Orbital::~Orbital()
{
}

void
Orbital::compute()
{
  SCVector3 r;
  get_x(r);
  if (value_needed()) {
      set_value(fabs(wfn_->orbital(r, orbital_)));
      set_actual_value_accuracy(desired_value_accuracy());
    }
  if (gradient_needed() || hessian_needed()) {
      ExEnv::err0() << indent
           << "Orbital::compute(): gradient & hessian not implemented\n";
      abort();
    }
}

// make a wild guess about the bounding box
void
Orbital::boundingbox(double valuemin,
                     double valuemax,
                     SCVector3& p1, SCVector3& p2)
{
  Molecule& mol = *wfn_->molecule();

  if (mol.natom() == 0) {
      for (int i=0; i<3; i++) p1[i] = p2[i] = 0.0;
    }

  int i;
  for (i=0; i<3; i++) p1[i] = p2[i] = mol.r(0,i);
  for (i=1; i p2[i]) p2[i] = mol.r(i,j);
        }
    }
  for (i=0; i<3; i++) {
      p1[i] = p1[i] - 3.0;
      p2[i] = p2[i] + 3.0;
    }
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/wfn/orbital.h�������������������������������������������������������0000644�0013352�0000144�00000003203�07452522325�020404� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// orbital.h
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_wfn_orbital_h
#define _chemistry_qc_wfn_orbital_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 

namespace sc {

class Orbital: public Volume {
  protected:
    Ref wfn_;
    int orbital_;

    virtual void compute();
  public:
    Orbital(const Ref&);
    Orbital(const Ref&, int orbital);
    ~Orbital();
    virtual void boundingbox(double valuemin,
                             double valuemax,
                             SCVector3& p1, SCVector3& p2);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/wfn/solvent.cc������������������������������������������������������0000644�0013352�0000144�00000037356�07452522325�020620� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// solvent.cc
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#include 
#include 
#include 

#include 
#include 
#include 

#include 

using namespace std;
using namespace sc;

namespace sc {

//. The \clsnm{NElFunctional} computes the number of electrons.
//. It is primarily for testing the integrator.
class NElInShapeFunctional: public DenFunctional {
  private:
    Ref vol_;
    double isoval_;
  public:
    NElInShapeFunctional(const Ref &, double);
    ~NElInShapeFunctional();

    void point(const PointInputData&, PointOutputData&);
};

/////////////////////////////////////////////////////////////////////////////
// NElFunctional

static ClassDesc NElInShapeFunctional_cd(
  typeid(NElInShapeFunctional),"NElInShapeFunctional",1,"public DenFunctional",
  0, 0, 0);

NElInShapeFunctional::NElInShapeFunctional(const Ref& vol,
                                           double isoval)
{
  vol_ = vol;
  isoval_ = isoval;
}

NElInShapeFunctional::~NElInShapeFunctional()
{
}

void
NElInShapeFunctional::point(const PointInputData &id,
                            PointOutputData &od)
{
  vol_->set_x(id.r);
  if (vol_->value() <= isoval_) {
      od.energy = id.a.rho + id.b.rho;
    }
  else {
      od.energy = 0.0;
    }
}

/////////////////////////////////////////////////////////////////////////////

static ClassDesc BEMSolventH_cd(
  typeid(BEMSolventH),"BEMSolventH",1,"public AccumH",
  0, create, create);

BEMSolventH::BEMSolventH(const Ref&keyval):
  AccumH(keyval)
{
  charge_positions_ = 0;
  normals_ = 0;
  efield_dot_normals_ = 0;
  charges_ = 0;
  charges_n_ = 0;
  solvent_ << keyval->describedclassvalue("solvent");
  gamma_ = keyval->doublevalue("gamma");
  if (keyval->error() != KeyVal::OK) {
      Ref npm = new Units("dyne/cm");
      gamma_ = 72.75 * npm->to_atomic_units();
    }
  // If onebody add a term to the one body hamiltonian, h.
  // Otherwise the energy contribution is scalar.
  onebody_ = keyval->booleanvalue("onebody");
  if (keyval->error() != KeyVal::OK) onebody_ = 1;
  // Normalize the charges if normalize_q is set.
  normalize_q_ = keyval->booleanvalue("normalize_q");
  if (keyval->error() != KeyVal::OK) normalize_q_ = 1;
  // Compute separately contributes to the energy from surfaces
  // charges induced by the nuclear and electronic charge densities.
  separate_surf_charges_ = keyval->booleanvalue("separate_surf_charges");
  if (keyval->error() != KeyVal::OK) separate_surf_charges_ = 0;
  // The Cammi-Tomasi Y term is set equal to the J term (as it formally is).
  y_equals_j_ = keyval->booleanvalue("y_equals_j");
  if (keyval->error() != KeyVal::OK) y_equals_j_ = 0;
  // As a test, integrate the number of electrons inside the surface.
  integrate_nelectron_ = keyval->booleanvalue("integrate_nelectron");
  if (keyval->error() != KeyVal::OK) integrate_nelectron_ = 0;
}

BEMSolventH::BEMSolventH(StateIn&s):
  SavableState(s),
  AccumH(s)
{
  charge_positions_ = 0;
  normals_ = 0;
  efield_dot_normals_ = 0;
  charges_ = 0;
  charges_n_ = 0;
  escalar_ = 0;

  wfn_ << SavableState::restore_state(s);
  //solvent_.restore_state(s);
  abort();
}

BEMSolventH::~BEMSolventH()
{
  // just in case
  done();
}

void
BEMSolventH::save_data_state(StateOut&s)
{
  AccumH::save_data_state(s);

  SavableState::save_state(wfn_.pointer(),s);
  //solvent_.save_state(s);
  abort();
}

void
BEMSolventH::init(const Ref& wfn)
{
  tim_enter("solvent");
  tim_enter("init");
  wfn_ = wfn;
  // just in case
  done();
  solvent_->init();
  charge_positions_ = solvent_->alloc_charge_positions();
  normals_ = solvent_->alloc_normals();
  efield_dot_normals_ = solvent_->alloc_efield_dot_normals();
  charges_ = solvent_->alloc_charges();
  charges_n_ = solvent_->alloc_charges();

  // get the positions of the charges
  solvent_->charge_positions(charge_positions_);

  // get the surface normals
  solvent_->normals(normals_);

  if (integrate_nelectron_) {
      Ref integrator = new RadialAngularIntegrator();
      Ref functional
          = new NElInShapeFunctional(solvent_->surface()->volume_object(),
                                     solvent_->surface()->isovalue());
      integrator->init(wfn_);
      integrator->integrate(functional);
      integrator->done();
      ExEnv::out0() << indent
           << scprintf("N(e) in isosurf = %12.8f", integrator->value())
           << endl;
    }

  edisprep_ = solvent_->disprep();

  tim_exit("init");
  tim_exit("solvent");
}

// This adds J + X to h, where J and X are the matrices defined
// by Canni and Tomasi, J Comp Chem, 16(12), 1457, 1995.
// The resulting SCF free energy expression is
//    G = 1/2TrP[h' + F'] + Une + Unn + Vnn
//        -1/2(Uee+Uen+Une+Unn)
// which in the Canni-Tomasi notation is
//      = 1/2TrP[h+1/2(X+J+Y+G)] + Vnn + 1/2Unn
// which is identical to the Canni-Tomasi energy expression.
// My Fock matrix is
//       F' = h + J + X + G
// while the Canni-Tomasi Fock matrix is F' = h + 1/2(J+Y) + X + G.
// However, since J = Y formally, (assuming no numerical errors
// and all charge is enclosed, Canni-Tomasi use F' = h + J + X + G
// to get better numerical results.
//
//   If the y_equals_j option is true, the energy expression used
// here is G = 1/2TrP[h+1/2(X+2J+G)] + Vnn + 1/2Unn, however, THIS
// IS NOT RECOMMENDED.
void
BEMSolventH::accum(const RefSymmSCMatrix& h)
{
  tim_enter("solvent");
  tim_enter("accum");
  int i,j;

  //// compute the polarization charges

  // compute the e-field at each point and dot with normals
  tim_enter("efield");
  int ncharge = solvent_->ncharge();
  Ref efdn_dat = new EfieldDotVectorData;
  Ref efdn = wfn_->integral()->efield_dot_vector(efdn_dat);
  Ref efdn_op = new OneBodyIntOp(efdn);
  RefSymmSCMatrix ao_density = wfn_->ao_density()->copy();
  RefSymmSCMatrix efdn_mat(ao_density->dim(), ao_density->kit());
  // for the scalar products, scale the density's off-diagonals by two
  ao_density->scale(2.0);
  ao_density->scale_diagonal(0.5);
  Ref sp = new SCElementScalarProduct;
  Ref generic_sp(sp.pointer());
  for (i=0; iset_position(charge_positions_[i]);
      efdn_dat->set_vector(normals_[i]);
      efdn->reinitialize();
      efdn_mat->assign(0.0);
      efdn_mat->element_op(efdn_op);
      sp->init();
      efdn_mat->element_op(generic_sp, ao_density);
      efield_dot_normals_[i] = sp->result();
    }
  RefSCDimension aodim = ao_density.dim();
  Ref aokit = ao_density.kit();
  ao_density = 0;
  efdn_mat = 0;
  tim_exit("efield");

  // compute a new set of charges
  tim_enter("charges");
  // electron contrib
  solvent_->compute_charges(efield_dot_normals_, charges_);
  double qeenc = solvent_->computed_enclosed_charge();
  // nuclear contrib
  for (i=0; imolecule()->nuclear_efield(charge_positions_[i], nuc_efield);
      double tmp = 0.0;
      for (j=0; j<3; j++) {
          tmp += nuc_efield[j] * normals_[i][j];
        }
      efield_dot_normals_[i] = tmp;
    }
  solvent_->compute_charges(efield_dot_normals_, charges_n_);
  double qnenc = solvent_->computed_enclosed_charge();
  tim_exit("charges");

  // normalize the charges
  // e and n are independently normalized since the nature of the
  // errors in e and n are different: n error is just numerical and
  // e error is numerical plus diffuseness of electron distribution
  if (normalize_q_) {
      tim_enter("norm");
      // electron contrib
      solvent_->normalize_charge(-wfn_->nelectron(), charges_);
      // nuclear contrib
      solvent_->normalize_charge(wfn_->molecule()->nuclear_charge(),
                                 charges_n_);
      tim_exit("norm");
    }
  // sum the nuclear and electron contrib
  for (i=0; iarea();

  // the cavitation energy
  ecavitation_ = A * gamma_;

  // compute the nuclear-surface interaction energy
  tim_enter("n-s");
  enucsurf_
      = solvent_->nuclear_interaction_energy(charge_positions_, charges_);
  tim_exit("n-s");

  double enqn = 0.0, enqe = 0.0;
  if (y_equals_j_ || separate_surf_charges_) {
      tim_enter("n-qn");
      enqn = solvent_->nuclear_interaction_energy(charge_positions_,
                                                  charges_n_);
      enqe = enucsurf_ - enqn;
      tim_exit("n-qn");
    }

  //// compute one body contributions

  // compute the electron-surface interaction matrix elements
  tim_enter("e-s");
  Ref pc_dat = new PointChargeData(ncharge,
                                                  charge_positions_, charges_);
  Ref pc = wfn_->integral()->point_charge(pc_dat);
  Ref pc_op = new OneBodyIntOp(pc);

  // compute matrix elements in the ao basis
  RefSymmSCMatrix h_ao(aodim, aokit);
  h_ao.assign(0.0);
  h_ao.element_op(pc_op);
  // transform to the so basis and add to h
  RefSymmSCMatrix h_so = wfn_->integral()->petite_list()->to_SO_basis(h_ao);
  if (onebody_) h->accumulate(h_so);
  // compute the contribution to the energy
  sp->init();
  RefSymmSCMatrix so_density = wfn_->density()->copy();
  // for the scalar products, scale the density's off-diagonals by two
  so_density->scale(2.0);
  so_density->scale_diagonal(0.5);
  h_so->element_op(generic_sp, so_density);
  eelecsurf_ = sp->result();
  tim_exit("e-s");

  double eeqn = 0.0, eeqe = 0.0;
  if (y_equals_j_ || separate_surf_charges_) {
      tim_enter("e-qn");
      pc_dat = new PointChargeData(ncharge, charge_positions_, charges_n_);
      pc = wfn_->integral()->point_charge(pc_dat);
      pc_op = new OneBodyIntOp(pc);

      // compute matrix elements in the ao basis
      h_ao.assign(0.0);
      h_ao.element_op(pc_op);
      // transform to the so basis
      h_so = wfn_->integral()->petite_list()->to_SO_basis(h_ao);
      // compute the contribution to the energy
      sp->init();
      h_so->element_op(generic_sp, so_density);
      eeqn = sp->result();
      eeqe = eelecsurf_ - eeqn;
      tim_exit("e-qn");
    }

  if (y_equals_j_) {
      // Remove the y term (enqe) and add the j term (eeqn).  Formally,
      // they are equal, but they are not because some e-density is outside
      // the surface and because of the numerical approximations.
      enucsurf_ += eeqn - enqe;
    }

  // compute the surface-surface interaction energy
  esurfsurf_ = -0.5*(eelecsurf_+enucsurf_);
  // (this can also be computed as below, but is much more expensive)
  //tim_enter("s-s");
  //double esurfsurf_;
  //esurfsurf_ = solvent_->self_interaction_energy(charge_positions_, charges_);
  //tim_exit("s-s");

  escalar_ = enucsurf_ + esurfsurf_ + ecavitation_ + edisprep_;
  // NOTE: SCF currently only adds h_so to the Fock matrix
  // so a term is missing in the energy.  This term is added here
  // and when SCF is fixed, should no longer be included.
  if (onebody_) escalar_ += 0.5 * eelecsurf_;

  if (!onebody_) escalar_ += eelecsurf_;

  ExEnv::out0() << incindent;
  ExEnv::out0() << indent
       << "Solvent: "
       << scprintf("q(e-enc)=%12.10f q(n-enc)=%12.10f", qeenc, qnenc)
       << endl;
  ExEnv::out0() << incindent;
  if (separate_surf_charges_) {
      ExEnv::out0() << indent
           << scprintf("E(n-qn)=%10.8f ", enqn)
           << scprintf("E(n-qe)=%10.8f", enqe)
           << endl;
      ExEnv::out0() << indent
           << scprintf("E(e-qn)=%10.8f ", eeqn)
           << scprintf("E(e-qe)=%10.8f", eeqe)
           << endl;
      //ExEnv::out0() << indent
      //     << scprintf("DG = %12.8f ", 0.5*627.51*(enqn+enqe+eeqn+eeqe))
      //     << scprintf("DG(Y=J) = %12.8f", 0.5*627.51*(enqn+2*eeqn+eeqe))
      //     << endl;
    }
  ExEnv::out0() << indent
       << scprintf("E(c)=%10.8f ", ecavitation_)
       << scprintf("E(disp-rep)=%10.8f", edisprep_)
       << endl;
  ExEnv::out0() << indent
       << scprintf("E(n-s)=%10.8f ", enucsurf_)
       << scprintf("E(e-s)=%10.8f ", eelecsurf_)
       << scprintf("E(s-s)=%10.8f ", esurfsurf_)
       << endl;
  ExEnv::out0() << decindent;
  ExEnv::out0() << decindent;

  tim_exit("accum");
  tim_exit("solvent");
}

void
BEMSolventH::done()
{
  solvent_->free_normals(normals_);
  normals_ = 0;
  solvent_->free_efield_dot_normals(efield_dot_normals_);
  efield_dot_normals_ = 0;
  solvent_->free_charges(charges_);
  solvent_->free_charges(charges_n_);
  charges_ = 0;
  charges_n_ = 0;
  solvent_->free_charge_positions(charge_positions_);
  charge_positions_ = 0;
  solvent_->done();
}

void
BEMSolventH::print_summary()
{
  Ref unit = new Units("kcal/mol");
  ExEnv::out0() << endl;
  ExEnv::out0() << "Summary of solvation calculation:" << endl;
  ExEnv::out0() << "_______________________________________________" << endl;
  ExEnv::out0() << endl;
  ExEnv::out0().setf(ios::scientific,ios::floatfield); // use scientific format
  ExEnv::out0().precision(5);
  ExEnv::out0() << indent << "E(nuc-surf):              " 
       << setw(12) << setfill(' ')
       << enucsurf_*unit->from_atomic_units() << " kcal/mol" << endl; 
  ExEnv::out0() << indent << "E(elec-surf):             " 
       << setw(12) << setfill(' ')
       << eelecsurf_*unit->from_atomic_units() << " kcal/mol" << endl; 
  ExEnv::out0() << indent << "E(surf-surf):             " 
       << setw(12) << setfill(' ')
       << esurfsurf_*unit->from_atomic_units() << " kcal/mol" << endl; 
  ExEnv::out0() << indent << "Electrostatic energy:     " 
       << setw(12) << setfill(' ')
       << (enucsurf_+eelecsurf_+esurfsurf_)*unit->from_atomic_units()
       << " kcal/mol" << endl; 
  ExEnv::out0() << "_______________________________________________" << endl;
  ExEnv::out0() << endl;
  ExEnv::out0() << indent << "E(cav):                   " 
       << setw(12) << setfill(' ')
       << ecavitation_*unit->from_atomic_units() << " kcal/mol" << endl; 
  ExEnv::out0() << indent << "E(disp):                  " 
       << setw(12) << setfill(' ')
       << solvent_->disp()*unit->from_atomic_units() << " kcal/mol" << endl; 
  ExEnv::out0() << indent << "E(rep):                   " 
       << setw(12) << setfill(' ')
       << solvent_->rep()*unit->from_atomic_units() << " kcal/mol" << endl; 
  ExEnv::out0() << indent << "Non-electrostatic energy: "
       << setw(12) << setfill(' ')
       << (ecavitation_+solvent_->disp()+solvent_->rep())
          *unit->from_atomic_units() << " kcal/mol" << endl; 
  ExEnv::out0() << "_______________________________________________" << endl;

}

double
BEMSolventH::e()
{
  return escalar_;
}

/////////////////////////////////////////////////////////////////////////////

}

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/wfn/solvent.h�������������������������������������������������������0000644�0013352�0000144�00000004076�07452522325�020453� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// solvent.h
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_wfn_solvent_h
#define _chemistry_qc_wfn_solvent_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 
#include 

namespace sc {

class BEMSolventH: public AccumH {
  private:
    double gamma_;
    int onebody_;
    int normalize_q_;
    int separate_surf_charges_;
    int y_equals_j_;
    int integrate_nelectron_;

    Ref wfn_;
    Ref solvent_;

    double **charge_positions_;
    double **normals_;
    double *efield_dot_normals_;
    double *charges_;
    double *charges_n_;
    double enucsurf_;
    double eelecsurf_;
    double esurfsurf_;
    double escalar_;
    double ecavitation_;
    double edisprep_;

  public:
    BEMSolventH(StateIn&);
    BEMSolventH(const Ref&);
    virtual ~BEMSolventH();

    void save_data_state(StateOut&);

    void init(const Ref&);
    void accum(const RefSymmSCMatrix& h);
    void done();
    void print_summary();

    double e();
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/qc/wfn/wfn.cc����������������������������������������������������������0000644�0013352�0000144�00000077233�10227046536�017715� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// wfn.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 

#include 
#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

#include 

using namespace std;
using namespace sc;

#define CHECK_SYMMETRIZED_INTEGRALS 0

/////////////////////////////////////////////////////////////////////////

// This maps a TwoBodyThreeCenterInt into a OneBodyInt
namespace sc {
class ChargeDistInt: public OneBodyInt {
    Ref tbint_;
    Ref mol_;
    Ref ebasis0_;
    Ref ebasis1_;
    Ref atom_basis_;
    std::vector i_cd_;
    const double *coef_;
  public:
    // The electronic basis are bs1 and bs2 in tbint and the
    // nuclear basis is bs3.
    ChargeDistInt(const Ref& tbint,
                  const double *coef);

    void compute_shell(int,int);

    bool cloneable();
};

ChargeDistInt::ChargeDistInt(const Ref& tbint,
                             const double *coef):
  OneBodyInt(tbint->integral(),tbint->basis1(),tbint->basis2()),
  tbint_(tbint),
  coef_(coef)
{
  ebasis0_ = tbint->basis1();
  ebasis1_ = tbint->basis2();
  atom_basis_ = tbint->basis3();
  mol_ = atom_basis_->molecule();
  buffer_ = new double[tbint->basis1()->max_nfunction_in_shell()
                       *tbint->basis2()->max_nfunction_in_shell()];

  for (int i=0; incenter(); i++) {
    if (atom_basis_->nshell_on_center(i) > 0) i_cd_.push_back(i);
  }
}

void
ChargeDistInt::compute_shell(int ish,int jsh)
{
//   std::cout << "starting " << ish << " " << jsh << std::endl;
  int nijbf
    = ebasis0_->shell(ish).nfunction()
    * ebasis1_->shell(jsh).nfunction();
  memset(buffer_,0,nijbf*sizeof(buffer_[0]));
  const double *tbbuffer = tbint_->buffer();
  int ksh = 0;
  int coef_offset = 0;
  for (int ii=0; iinshell_on_center(i);
    for (int j=0; jcompute_shell(ish,jsh,ksh);
      int nbfk = atom_basis_->shell(i).nfunction();
      for (int ijbf=0; ijbf&keyval):
  // this will let molecule be retrieved from basis
  // MolecularEnergy(new AggregateKeyVal(keyval,
  //                                     new PrefixKeyVal("basis", keyval))),
  MolecularEnergy(keyval),
  overlap_(this),
  hcore_(this),
  natural_orbitals_(this),
  natural_density_(this),
  bs_values(0),
  bsg_values(0)
{
  overlap_.compute() = 0;
  hcore_.compute() = 0;
  natural_orbitals_.compute() = 0;
  natural_density_.compute() = 0;

  overlap_.computed() = 0;
  hcore_.computed() = 0;
  natural_orbitals_.computed() = 0;
  natural_density_.computed() = 0;

  print_nao_ = keyval->booleanvalue("print_nao");
  print_npa_ = keyval->booleanvalue("print_npa");
  KeyValValuedouble lindep_tol_def(1.e-8);
  lindep_tol_ = keyval->doublevalue("lindep_tol", lindep_tol_def);
  if (keyval->exists("symm_orthog")) {
      ExEnv::out0() << indent
                   << "WARNING: using obsolete \"symm_orthog\" keyword"
                   << endl;
      if (keyval->booleanvalue("symm_orthog")) {
        orthog_method_ = OverlapOrthog::Symmetric;
      }
      else {
        orthog_method_ = OverlapOrthog::Canonical;
      }
  }
  else {
    char *orthog_name = keyval->pcharvalue("orthog_method");
    if (!orthog_name) {
      orthog_method_ = OverlapOrthog::Symmetric;
    }
    else if (::strcmp(orthog_name, "canonical") == 0) {
      orthog_method_ = OverlapOrthog::Canonical;
    }
    else if (::strcmp(orthog_name, "symmetric") == 0) {
      orthog_method_ = OverlapOrthog::Symmetric;
    }
    else if (::strcmp(orthog_name, "gramschmidt") == 0) {
      orthog_method_ = OverlapOrthog::GramSchmidt;
    }
    else {
      ExEnv::errn() << "ERROR: bad orthog_method: \""
                   << orthog_name << "\"" << endl;
      abort();
    }
    delete[] orthog_name;
  }

  debug_ = keyval->intvalue("debug");

  gbs_ = require_dynamic_cast(
    keyval->describedclassvalue("basis").pointer(),
    "Wavefunction::Wavefunction\n"
    );

  atom_basis_ << keyval->describedclassvalue("atom_basis");
  if (atom_basis_.nonnull()) {
    atom_basis_coef_ = new double[atom_basis_->nbasis()];
    for (int i=0; inbasis(); i++) {
      atom_basis_coef_[i] = keyval->doublevalue("atom_basis_coef",i);
    }
    scale_atom_basis_coef();

  }
  else {
    atom_basis_coef_ = 0;
  }

  integral_ << keyval->describedclassvalue("integrals");
  if (integral_.null()) {
    Integral* default_intf = Integral::get_default_integral();
    integral_ = default_intf->clone();
  }
  
  integral_->set_basis(gbs_);
  Ref pl = integral_->petite_list();

  sodim_ = pl->SO_basisdim();
  aodim_ = pl->AO_basisdim();
  basiskit_ = gbs_->so_matrixkit();
}

Wavefunction::Wavefunction(StateIn&s):
  SavableState(s),
  MolecularEnergy(s),
  overlap_(this),
  hcore_(this),
  natural_orbitals_(this),
  natural_density_(this),
  bs_values(0),
  bsg_values(0)
{
  debug_ = 0;

  overlap_.compute() = 0;
  hcore_.compute() = 0;
  natural_orbitals_.compute() = 0;
  natural_density_.compute() = 0;

  overlap_.computed() = 0;
  hcore_.computed() = 0;
  natural_orbitals_.computed() = 0;
  natural_density_.computed() = 0;

  if (s.version(::class_desc()) >= 2) {
    s.get(print_nao_);
    s.get(print_npa_);
  }
  else {
    print_nao_ = 0;
    print_npa_ = 0;
  }

  if (s.version(::class_desc()) >= 5) {
    int orthog_enum;
    s.get(orthog_enum);
    orthog_method_ = (OverlapOrthog::OrthogMethod) orthog_enum;
  }
  else if (s.version(::class_desc()) >= 3) {
    int symm_orthog;
    s.get(symm_orthog);
    if (symm_orthog) orthog_method_ = OverlapOrthog::Symmetric;
    else orthog_method_ = OverlapOrthog::Canonical;
  }
  else {
    orthog_method_ = OverlapOrthog::Symmetric;
  }

  if (s.version(::class_desc()) >= 4) {
    s.get(lindep_tol_);
  }
  else {
    lindep_tol_ = 1.e-6;
  }

  gbs_ << SavableState::restore_state(s);
  integral_ << SavableState::restore_state(s);

  if (s.version(::class_desc()) >= 6) {
    Ref original_override = s.override();
    Ref matrixkit_override = new AssignedKeyVal;
    matrixkit_override->assign("matrixkit", gbs_->so_matrixkit().pointer());
    Ref new_override
      = new AggregateKeyVal(matrixkit_override.pointer(),
                            original_override.pointer());
    s.set_override(new_override);
    orthog_ << SavableState::restore_state(s);
    s.set_override(original_override);
  }

  if (s.version(::class_desc()) >= 7) {
    atom_basis_ << SavableState::restore_state(s);
    if (atom_basis_.nonnull()) {
      s.get_array_double(atom_basis_coef_, atom_basis_->nbasis());
    }
  }
  else {
    atom_basis_coef_ = 0;
  }

  integral_->set_basis(gbs_);
  Ref pl = integral_->petite_list();

  sodim_ = pl->SO_basisdim();
  aodim_ = pl->AO_basisdim();
  basiskit_ = gbs_->so_matrixkit();
}

void
Wavefunction::symmetry_changed()
{
  MolecularEnergy::symmetry_changed();

  Ref pl = integral_->petite_list();
  sodim_ = pl->SO_basisdim();
  aodim_ = pl->AO_basisdim();
  overlap_.result_noupdate() = 0;
  basiskit_ = gbs_->so_matrixkit();

  orthog_ = 0;
}

Wavefunction::~Wavefunction()
{
  if (bs_values) {
    delete[] bs_values;
    bs_values=0;
  }
  if (bsg_values) {
    delete[] bsg_values;
    bsg_values=0;
  }
}

void
Wavefunction::save_data_state(StateOut&s)
{
  MolecularEnergy::save_data_state(s);

  // overlap and hcore integrals are cheap so don't store them.
  // same goes for natural orbitals

  s.put(print_nao_);
  s.put(print_npa_);
  s.put((int)orthog_method_);
  s.put(lindep_tol_);

  SavableState::save_state(gbs_.pointer(),s);
  SavableState::save_state(integral_.pointer(),s);
  SavableState::save_state(orthog_.pointer(),s);
  SavableState::save_state(atom_basis_.pointer(), s);
  if (atom_basis_.nonnull()) {
    s.put_array_double(atom_basis_coef_,atom_basis_->nbasis());
  }
}

double
Wavefunction::charge()
{
  return molecule()->nuclear_charge() - nelectron();
}

RefSymmSCMatrix
Wavefunction::ao_density()
{
  return integral()->petite_list()->to_AO_basis(density());
}

RefSCMatrix
Wavefunction::natural_orbitals()
{
  if (!natural_orbitals_.computed()) {
      RefSymmSCMatrix dens = density();

      // transform the density into an orthogonal basis
      RefSCMatrix ortho = so_to_orthog_so();

      RefSymmSCMatrix densortho(oso_dimension(), basis_matrixkit());
      densortho.assign(0.0);
      densortho.accumulate_transform(so_to_orthog_so_inverse().t(),dens);

      RefSCMatrix natorb(oso_dimension(), oso_dimension(),
                         basis_matrixkit());
      RefDiagSCMatrix natden(oso_dimension(), basis_matrixkit());

      densortho.diagonalize(natden, natorb);

      // natorb is the ortho SO to NO basis transform
      // make natural_orbitals_ the SO to the NO basis transform
      natural_orbitals_ = so_to_orthog_so().t() * natorb;
      natural_density_ = natden;

      natural_orbitals_.computed() = 1;
      natural_density_.computed() = 1;
    }

  return natural_orbitals_.result_noupdate();
}

RefDiagSCMatrix
Wavefunction::natural_density()
{
  if (!natural_density_.computed()) {
      natural_orbitals();
    }

  return natural_density_.result_noupdate();
}

RefSymmSCMatrix
Wavefunction::overlap()
{
  if (!overlap_.computed()) {
    integral()->set_basis(gbs_);
    Ref pl = integral()->petite_list();

#if ! CHECK_SYMMETRIZED_INTEGRALS
    // first form skeleton s matrix
    RefSymmSCMatrix s(basis()->basisdim(), basis()->matrixkit());
    Ref ov =
      new OneBodyIntOp(new SymmOneBodyIntIter(integral()->overlap(), pl));

    s.assign(0.0);
    s.element_op(ov);
    ov=0;

    if (debug_ > 1) s.print("AO skeleton overlap");

    // then symmetrize it
    RefSymmSCMatrix sb(so_dimension(), basis_matrixkit());
    pl->symmetrize(s,sb);

    overlap_ = sb;
#else
    ExEnv::out0() << "Checking symmetrized overlap" << endl;

    RefSymmSCMatrix s(basis()->basisdim(), basis()->matrixkit());
    Ref ov =
      new OneBodyIntOp(new OneBodyIntIter(integral()->overlap()));

    s.assign(0.0);
    s.element_op(ov);
    ov=0;

    overlap_ = pl->to_SO_basis(s);

    //// use petite list to form saopl

    // form skeleton Hcore in AO basis
    RefSymmSCMatrix saopl(basis()->basisdim(), basis()->matrixkit());
    saopl.assign(0.0);

    ov = new OneBodyIntOp(new SymmOneBodyIntIter(integral_->overlap(), pl));
    saopl.element_op(ov);
    ov=0;

    // also symmetrize using pl->symmetrize():
    RefSymmSCMatrix spl(so_dimension(), basis_matrixkit());
    pl->symmetrize(saopl,spl);

    //// compare the answers

    int n = overlap_.result_noupdate().dim().n();
    int me = MessageGrp::get_default_messagegrp()->me();
    for (int i=0; i 1.0e-6) {
            ExEnv::out0() << "bad overlap vals for " << i << " " << j
                         << ": " << val1 << " " << val2 << endl;
          }
        }
      }
    }
#endif

    overlap_.computed() = 1;
  }

  return overlap_.result_noupdate();
}

RefSymmSCMatrix
Wavefunction::core_hamiltonian()
{
  if (!hcore_.computed()) {
    integral()->set_basis(gbs_);
    Ref pl = integral()->petite_list();

#if ! CHECK_SYMMETRIZED_INTEGRALS
    // form skeleton Hcore in AO basis
    RefSymmSCMatrix hao(basis()->basisdim(), basis()->matrixkit());
    hao.assign(0.0);

    Ref hc =
      new OneBodyIntOp(new SymmOneBodyIntIter(integral_->kinetic(), pl));
    hao.element_op(hc);
    hc=0;

    if (atom_basis_.null()) {
      Ref nuc = integral_->nuclear();
      nuc->reinitialize();
      hc = new OneBodyIntOp(new SymmOneBodyIntIter(nuc, pl));
      hao.element_op(hc);
      hc=0;
    }
    else {
      // we have an atom_basis, so some nuclear charges will be computed
      // with the two electron integral code and some will be computed
      // with the point charge code

      // find out which atoms are point charges and which ones are charge
      // distributions
      std::vector i_pc; // point charge centers
      for (int i=0; incenter(); i++) {
        if (atom_basis_->nshell_on_center(i) == 0) i_pc.push_back(i);
      }
      int n_pc = i_pc.size();

      // initialize the point charge data
      auto_vec pc_charges(new double[n_pc]);
      auto_vec pc_xyz(new double*[n_pc]);
      auto_vec pc_xyz0(new double[n_pc*3]);
      pc_xyz[0] = pc_xyz0.get();
      for (int i=1; icharge(i_pc[i]);
        for (int j=0; j<3; j++) pc_xyz[i][j] = molecule()->r(i_pc[i],j);
      }
      Ref pc_data
        = new PointChargeData(n_pc, pc_xyz.get(), pc_charges.get());

      // compute the point charge contributions
      Ref pc_int = integral_->point_charge(pc_data);
      hc = new OneBodyIntOp(new SymmOneBodyIntIter(pc_int,pl));
      hao.element_op(hc);
      hc=0;
      pc_int=0;

      // compute the charge distribution contributions
      // H_ij += sum_A -q_A sum_k N_A_k (ij|A_k)
      integral()->set_basis(gbs_,gbs_,atom_basis_);
      Ref cd_tbint
        = integral_->electron_repulsion3();
      Ref cd_int = new ChargeDistInt(cd_tbint, atom_basis_coef_);
      hc = new OneBodyIntOp(new SymmOneBodyIntIter(cd_int,pl));
      hao.element_op(hc);
      integral()->set_basis(gbs_);
      hc=0;
      cd_int=0;
      cd_tbint=0;
    }

    // now symmetrize Hso
    RefSymmSCMatrix h(so_dimension(), basis_matrixkit());
    pl->symmetrize(hao,h);

    hcore_ = h;
#else
    ExEnv::out0() << "Checking symmetrized hcore" << endl;

    RefSymmSCMatrix hao(basis()->basisdim(), basis()->matrixkit());
    hao.assign(0.0);

    Ref hc =
      new OneBodyIntOp(new OneBodyIntIter(integral_->kinetic()));
    hao.element_op(hc);
    hc=0;

//     std::cout << "null atom_basis" << std::endl;
    Ref nuc = integral_->nuclear();
    nuc->reinitialize();
    hc = new OneBodyIntOp(new OneBodyIntIter(nuc));
    hao.element_op(hc);
    hc=0;

    hcore_ = pl->to_SO_basis(hao);

    //// use petite list to form haopl

    // form skeleton Hcore in AO basis
    RefSymmSCMatrix haopl(basis()->basisdim(), basis()->matrixkit());
    haopl.assign(0.0);

    hc = new OneBodyIntOp(new SymmOneBodyIntIter(integral_->kinetic(), pl));
    haopl.element_op(hc);
    hc=0;

    nuc = integral_->nuclear();
    nuc->reinitialize();
    hc = new OneBodyIntOp(new SymmOneBodyIntIter(nuc, pl));
    haopl.element_op(hc);
    hc=0;

    // also symmetrize using pl->symmetrize():
    RefSymmSCMatrix h(so_dimension(), basis_matrixkit());
    pl->symmetrize(haopl,h);

    //// compare the answers

    int n = hcore_.result_noupdate().dim().n();
    int me = MessageGrp::get_default_messagegrp()->me();
    for (int i=0; i 1.0e-6) {
            ExEnv::outn() << "bad hcore vals for " << i << " " << j
                         << ": " << val1 << " " << val2 << endl;
          }
        }
      }
    }
#endif

    hcore_.computed() = 1;
  }

  return hcore_.result_noupdate();
}

// Compute lists of centers that are point charges and lists that
// are charge distributions.
void
Wavefunction::set_up_charge_types(
  std::vector &q_pc,
  std::vector &q_cd,
  std::vector &n_pc,
  std::vector &n_cd)
{
  q_pc.clear();
  q_cd.clear();
  n_pc.clear();
  n_cd.clear();

  for (int i=0; incenter(); i++) {
    bool is_Q = (molecule()->atom_symbol(i) == "Q");
    if (atom_basis_->nshell_on_center(i) > 0) {
      if (is_Q) q_cd.push_back(i);
      else      n_cd.push_back(i);
    }
    else {
      if (is_Q) q_pc.push_back(i);
      else      n_pc.push_back(i);
    }
  }
}

double
Wavefunction::nuclear_repulsion_energy()
{
  if (atom_basis_.null()) return molecule()->nuclear_repulsion_energy();

  double nucrep = 0.0;

  std::vector q_pc, q_cd, n_pc, n_cd;
  set_up_charge_types(q_pc,q_cd,n_pc,n_cd);

  // compute point charge - point charge contribution
  nucrep += nuc_rep_pc_pc(n_pc, n_pc, true /* i > j  */);
  nucrep += nuc_rep_pc_pc(q_pc, n_pc, false /* all i j */);
  if (molecule()->include_qq()) {
    nucrep += nuc_rep_pc_pc(q_pc, q_pc, true /* i > j */);
  }

  // compute point charge - charge distribution contribution
  nucrep += nuc_rep_pc_cd(n_pc, n_cd);
  nucrep += nuc_rep_pc_cd(q_pc, n_cd);
  nucrep += nuc_rep_pc_cd(n_pc, q_cd);
  if (molecule()->include_qq()) {
    nucrep += nuc_rep_pc_cd(q_pc, q_cd);
  }

  // compute the charge distribution - charge distribution contribution
  nucrep += nuc_rep_cd_cd(n_cd, n_cd, true /* i > j  */);
  nucrep += nuc_rep_cd_cd(q_cd, n_cd, false /* all i j  */);
  if (molecule()->include_qq()) {
    nucrep += nuc_rep_cd_cd(q_cd, q_cd, true /* i > j */);
  }

  return nucrep;
}

double
Wavefunction::nuc_rep_pc_pc(const std::vector&c1,
                            const std::vector&c2,
                            bool uniq)
{
  double e = 0.0;

  if (c1.size() == 0 || c2.size() == 0) return e;

  for (int ii=0; iir(i));
    double Zi = molecule()->charge(i);
    int jfence = (uniq?ii:c2.size());
    for (int jj=0; jjr(j));
      e += Zi * molecule()->charge(j) / ai.dist(aj);
    }
  }

  return e;
}

double
Wavefunction::nuc_rep_pc_cd(const std::vector&pc,
                            const std::vector&cd)
{
  double e = 0.0;

  if (pc.size() == 0 || cd.size() == 0) return e;

  integral()->set_basis(atom_basis());

  sc::auto_vec charges(new double[pc.size()]);
  sc::auto_vec positions(new double*[pc.size()]);
  sc::auto_vec xyz(new double[pc.size()*3]);
  for (int i=0; icharge(i);
    for (int j=0; j<3; j++) positions.get()[ii][j] = molecule()->r(i,j);
  }

  Ref pcdata = new PointChargeData(pc.size(),
                                                    positions.get(),
                                                    charges.get());
  Ref ob = integral()->point_charge1(pcdata);

  const double *buffer = ob->buffer();

  for (int ii=0,icoef=0; iishell_on_center(icenter,0);
    for (int j=0; jnshell_on_center(icenter); j++) {
      int jsh = j + joff;
      ob->compute_shell(jsh);
      int nfunc = atom_basis()->shell(jsh).nfunction();
      for (int k=0; kset_basis(basis());

  return e;
}

double
Wavefunction::nuc_rep_cd_cd(const std::vector&c1,
                            const std::vector&c2,
                            bool uniq)
{
  double e = 0.0;

  if (c1.size() == 0 || c2.size() == 0) return e;

  integral()->set_basis(atom_basis());

  Ref tb = integral()->electron_repulsion2();

  const double *buffer = tb->buffer();

  for (int ii=0; iinshell_on_center(icenter);
    int ish = atom_basis()->shell_on_center(icenter,0);
    for (int iish=0; iishshell(ish).nfunction();
      int ifuncoff = atom_basis()->shell_to_function(ish);
      int jjfence = (uniq?ii:c2.size());
      for (int jj=0; jjnshell_on_center(jcenter);
        int jsh = atom_basis()->shell_on_center(jcenter,0);
        for (int jjsh=0; jjshshell(jsh).nfunction();
          int jfuncoff = atom_basis()->shell_to_function(jsh);
          tb->compute_shell(ish,jsh);
          for (int ifunc=0, ijfunc=0; ifuncset_basis(basis());

  return e;
}

void
Wavefunction::nuclear_repulsion_energy_gradient(double *g)
{
  int natom = molecule()->natom();
  sc::auto_vec gp(new double*[natom]);
  for (int i=0; inatom();
    for (int i=0; inuclear_repulsion_1der(i,g[i]);
    }
    return;
  }

  // zero the gradient
  for (int i=0; inatom(); i++) {
    for (int j=0; j<3; j++) g[i][j] = 0.0;
  }

  // compute charge types
  std::vector q_pc, q_cd, n_pc, n_cd;
  set_up_charge_types(q_pc,q_cd,n_pc,n_cd);

  // compute point charge - point charge contribution
  nuc_rep_grad_pc_pc(g, n_pc, n_pc, true /* i > j  */);
  nuc_rep_grad_pc_pc(g, q_pc, n_pc, false /* all i j */);
  if (molecule()->include_qq()) {
    nuc_rep_grad_pc_pc(g, q_pc, q_pc, true /* i > j */);
  }

  // compute point charge - charge distribution contribution
  nuc_rep_grad_pc_cd(g, n_pc, n_cd);
  nuc_rep_grad_pc_cd(g, q_pc, n_cd);
  nuc_rep_grad_pc_cd(g, n_pc, q_cd);
  if (molecule()->include_qq()) {
    nuc_rep_grad_pc_cd(g, q_pc, q_cd);
  }

  // compute the charge distribution - charge distribution contribution
  nuc_rep_grad_cd_cd(g, n_cd, n_cd, true /* i > j  */);
  nuc_rep_grad_cd_cd(g, q_cd, n_cd, false /* all i j  */);
  if (molecule()->include_qq()) {
    nuc_rep_grad_cd_cd(g, q_cd, q_cd, true /* i > j */);
  }

  // note: the electronic terms still need to be done in
  // a new hcore_deriv implemented in Wavefunction.
  throw std::runtime_error("Wavefunction::nuclear_repulsion_energy_gradient: not done");

}

void
Wavefunction::nuc_rep_grad_pc_pc(double **grad,
                                 const std::vector&c1,
                                 const std::vector&c2,
                                 bool uniq)
{
  if (c1.size() == 0 || c2.size() == 0) return;

  for (int ii=0; iir(i));
    double Zi = molecule()->charge(i);
    int jfence = (uniq?ii:c2.size());
    for (int jj=0; jjr(j));
      double Zj = molecule()->charge(j);
      SCVector3 rdiff = ai - aj;
      double r2 = rdiff.dot(rdiff);
      double factor = - Zi * Zj / (r2*sqrt(r2));
      for (int k=0; k<3; k++) {
        grad[i][k] += factor * rdiff[k];
        grad[j][k] -= factor * rdiff[k];
      }
    }
  }
}

void
Wavefunction::nuc_rep_grad_pc_cd(double **grad,
                                 const std::vector&pc,
                                 const std::vector&cd)
{
  if (pc.size() == 0 || cd.size() == 0) return;

  throw std::runtime_error("Wavefunction::nuclear_repulsion_energy_gradient: not done");
}

void
Wavefunction::nuc_rep_grad_cd_cd(double **grad,
                                 const std::vector&c1,
                                 const std::vector&c2,
                                 bool uniq)
{
  if (c1.size() == 0 || c2.size() == 0) return;

  throw std::runtime_error("Wavefunction::nuclear_repulsion_energy_gradient: not done");
}

// returns the orthogonalization matrix
RefSCMatrix
Wavefunction::so_to_orthog_so()
{
  if (orthog_.null()) init_orthog();
  return orthog_->basis_to_orthog_basis();
}

RefSCMatrix
Wavefunction::so_to_orthog_so_inverse()
{
  if (orthog_.null()) init_orthog();
  return orthog_->basis_to_orthog_basis_inverse();
}

Ref
Wavefunction::basis() const
{
  return gbs_;
}

Ref
Wavefunction::molecule() const
{
  return basis()->molecule();
}

Ref
Wavefunction::atom_basis() const
{
  return atom_basis_;
}

const double *
Wavefunction::atom_basis_coef() const
{
  return atom_basis_coef_;
}

Ref
Wavefunction::integral()
{
  return integral_;
}

RefSCDimension
Wavefunction::so_dimension()
{
  return sodim_;
}

RefSCDimension
Wavefunction::ao_dimension()
{
  return aodim_;
}

RefSCDimension
Wavefunction::oso_dimension()
{
  if (orthog_.null()) init_orthog();
  return orthog_->orthog_dim();
}

Ref
Wavefunction::basis_matrixkit()
{
  return basiskit_;
}

void
Wavefunction::print(ostream&o) const
{
  MolecularEnergy::print(o);
  ExEnv::out0() << indent << "Electronic basis:" << std::endl;
  ExEnv::out0() << incindent;
  basis()->print_brief(o);
  ExEnv::out0() << decindent;
  if (atom_basis_.nonnull()) {
    ExEnv::out0() << indent << "Nuclear basis:" << std::endl;
    ExEnv::out0() << incindent;
    atom_basis_->print_brief(o);
    ExEnv::out0() << decindent;
  }
  // the other stuff is a wee bit too big to print
  if (print_nao_ || print_npa_) {
    tim_enter("NAO");
    RefSCMatrix naos = ((Wavefunction*)this)->nao();
    tim_exit("NAO");
    if (print_nao_) naos.print("NAO");
  }
}
    
RefSymmSCMatrix
Wavefunction::alpha_density()
{
  if (!spin_polarized()) {
    RefSymmSCMatrix result = density().copy();
    result.scale(0.5);
    return result;
  }
  ExEnv::errn() << class_name() << "::alpha_density not implemented" << endl;
  abort();
  return 0;
}

RefSymmSCMatrix
Wavefunction::beta_density()
{
  if (!spin_polarized()) {
    RefSymmSCMatrix result = density().copy();
    result.scale(0.5);
    return result;
  }
  ExEnv::errn() << class_name() << "::beta_density not implemented" << endl;
  abort();
  return 0;
}

RefSymmSCMatrix
Wavefunction::alpha_ao_density()
{
  return integral()->petite_list()->to_AO_basis(alpha_density());
}

RefSymmSCMatrix
Wavefunction::beta_ao_density()
{
  return integral()->petite_list()->to_AO_basis(beta_density());
}

void
Wavefunction::obsolete()
{
  orthog_ = 0;

  MolecularEnergy::obsolete();
}

void
Wavefunction::copy_orthog_info(const Ref&wfn)
{
  if (orthog_.nonnull()) {
    ExEnv::errn() << "WARNING: Wavefunction: orthogonalization info changing"
                 << endl;
  }
  if (wfn->orthog_.null())
    wfn->init_orthog();
  orthog_ = wfn->orthog_->copy();
}

void
Wavefunction::init_orthog()
{
  orthog_ = new OverlapOrthog(
    orthog_method_,
    overlap(),
    basis_matrixkit(),
    lindep_tol_,
    debug_
    );
}

double
Wavefunction::min_orthog_res()
{
  return orthog_->min_orthog_res();
}

double
Wavefunction::max_orthog_res()
{
  if (orthog_.null()) init_orthog();
  return orthog_->max_orthog_res();
}

OverlapOrthog::OrthogMethod
Wavefunction::orthog_method() const
{
  return orthog_method_;
}

void
Wavefunction::set_orthog_method(const OverlapOrthog::OrthogMethod& omethod)
{
  if (orthog_method_ != omethod) {
    orthog_method_ = omethod;
    init_orthog();
    obsolete();
  }
}

double
Wavefunction::lindep_tol() const
{
  return lindep_tol_;
}

void
Wavefunction::set_lindep_tol(double lindep_tol)
{
  if (lindep_tol_ != lindep_tol) {
    lindep_tol_ = lindep_tol;
    init_orthog();
    obsolete();
  }
}

void
Wavefunction::scale_atom_basis_coef()
{
  std::vector i_cd;
  for (int i=0; incenter(); i++) {
    if (atom_basis_->nshell_on_center(i) > 0) i_cd.push_back(i);
  }

  if (atom_basis_->max_angular_momentum() > 0) {
    // Only s functions will preserve the full symmetry.
    // Can only normalize functions that don't integrate to zero.
    throw std::runtime_error("ChargeDistInt: max am larger than 0");
  }

  int coef_offset = 0;
  int icoef = 0;
  for (int ii=0; iinshell_on_center(i);
    int nfunc = 0;
    if (nshell > 0) {
      double raw_charge = 0.0;
      for (int jj=0, icoef=coef_offset; jjshell_on_center(i,jj);
        const GaussianShell &shell = atom_basis_->shell(j);
        // loop over the contractions
        // the number of functions in each contraction is 1
        // since only s functions are allowed
        for (int k=0; k
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_wfn_wfn_h
#define _chemistry_qc_wfn_wfn_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 

namespace sc {

/** A Wavefunction is a MolecularEnergy that utilizies a GaussianBasisSet. */
class Wavefunction: public MolecularEnergy {

    RefSCDimension aodim_;
    RefSCDimension sodim_;
    Ref basiskit_;
    
    ResultRefSymmSCMatrix overlap_;
    ResultRefSymmSCMatrix hcore_;
    ResultRefSCMatrix natural_orbitals_;
    ResultRefDiagSCMatrix natural_density_;

    double * bs_values;
    double * bsg_values;

    Ref gbs_;
    Ref integral_;

    Ref atom_basis_;
    double * atom_basis_coef_;

    double lindep_tol_;
    OverlapOrthog::OrthogMethod orthog_method_;
    Ref orthog_;

    int print_nao_;
    int print_npa_;

    void init_orthog();

    void set_up_charge_types(std::vector &q_pc,
                             std::vector &q_cd,
                             std::vector &n_pc,
                             std::vector &n_cd);

    double nuc_rep_pc_pc(const std::vector&,const std::vector&,bool);
    double nuc_rep_pc_cd(const std::vector&,const std::vector&);
    double nuc_rep_cd_cd(const std::vector&,const std::vector&,bool);
    void scale_atom_basis_coef();

    void nuc_rep_grad_pc_pc(double **grad,
                            const std::vector&c1,
                            const std::vector&c2,
                            bool uniq);
    void nuc_rep_grad_pc_cd(double **grad,
                            const std::vector&c1,
                            const std::vector&c2);
    void nuc_rep_grad_cd_cd(double **grad,
                            const std::vector&c1,
                            const std::vector&c2,
                            bool uniq);

  protected:

    int debug_;

    double min_orthog_res();
    double max_orthog_res();

    void copy_orthog_info(const Ref &);
    
  public:
    Wavefunction(StateIn&);
    /** The KeyVal constructor.

        


        
basis
 Specifies a GaussianBasisSet object.  There
        is no default.

        
integral
 Specifies an Integral object that
        computes the two electron integrals.  The default is a IntegralV3
        object.

        
orthog_method
 This is a string that specifies the
        orthogonalization method to be used.  It can be one one canonical,
        gramschmidt, or symmetric.  The default is symmetric.

        
lindep_tol
 The tolerance used to detect linearly
        dependent basis functions.  The precise meaning depends on the
        orthogonalization method.  The default value is 1e-8.

        
print_nao
 This specifies a boolean value.  If true
        the natural atomic orbitals will be printed.  Not all wavefunction
        will be able to do this.  The default is false.

        
print_npa
 This specifies a boolean value.  If true
        the natural population analysis will be printed.  Not all
        wavefunction will be able to do this.  The default is true if
        print_nao is true, otherwise it is false.

        
debug
 This integer can be used to produce output
        for debugging.  The default is 0.

        
 */
    Wavefunction(const Ref&);
    virtual ~Wavefunction();

    void save_data_state(StateOut&);

    double density(const SCVector3&);
    double density_gradient(const SCVector3&,double*);
    double natural_orbital(const SCVector3& r, int iorb);
    double natural_orbital_density(const SCVector3& r,
                                   int orb, double* orbval = 0);
    double orbital(const SCVector3& r, int iorb, const RefSCMatrix& orbs);

    double orbital_density(const SCVector3& r,
                           int iorb,
                           const RefSCMatrix& orbs,
                           double* orbval = 0);

    /// Returns the charge.
    double charge();
    /// Returns the number of electrons.
    virtual int nelectron() = 0;

    /// Returns the SO density.
    virtual RefSymmSCMatrix density() = 0;
    /// Returns the AO density.
    virtual RefSymmSCMatrix ao_density();
    /// Returns the natural orbitals.
    virtual RefSCMatrix natural_orbitals();
    /// Returns the natural density (a diagonal matrix).
    virtual RefDiagSCMatrix natural_density();

    /// Return 1 if the alpha density is not equal to the beta density.
    virtual int spin_polarized() = 0;

    /// Return alpha electron densities in the SO basis.
    virtual RefSymmSCMatrix alpha_density();
    /// Return beta electron densities in the SO basis.
    virtual RefSymmSCMatrix beta_density();
    /// Return alpha electron densities in the AO basis.
    virtual RefSymmSCMatrix alpha_ao_density();
    /// Return beta electron densities in the AO basis.
    virtual RefSymmSCMatrix beta_ao_density();

    /// returns the ao to nao transformation matrix
    virtual RefSCMatrix nao(double *atom_charges=0);

    /// Returns the SO overlap matrix.
    virtual RefSymmSCMatrix overlap();
    /// Returns the SO core Hamiltonian.
    virtual RefSymmSCMatrix core_hamiltonian();

    /** Returns the nuclear repulsion energy.  This must be used instead of
        Molecule::nuclear_repulsion_energy() since there may be diffuse
        atomic charges. */
    virtual double nuclear_repulsion_energy();
    /** Computes the nuclear repulsion gradient.  This must be used instead
        of Molecule::nuclear_repulsion_1der() since there may be diffuse
        atomic charges.  The gradient, g, is zeroed and set to x_0, y_0,
        z_0, x_1, ... . */
    void nuclear_repulsion_energy_gradient(double *g);
    /** Computes the nuclear repulsion gradient.  This must be used instead
        of Molecule::nuclear_repulsion_1der() since there may be diffuse
        atomic charges.  The gradient, g, is first zeroed.  Its dimensions
        are g[natom][3]. */
    virtual void nuclear_repulsion_energy_gradient(double **g);

    /// Atomic orbital dimension.
    RefSCDimension ao_dimension();
    /// Symmetry adapted orbital dimension.
    RefSCDimension so_dimension();
    /// Orthogonalized symmetry adapted orbital dimension.
    RefSCDimension oso_dimension();
    /// Matrix kit for AO, SO, orthogonalized SO, and MO dimensioned matrices.
    Ref basis_matrixkit();
    /// Returns the Molecule.
    Ref molecule() const;
    /// Returns the basis set.
    Ref basis() const;
    /// Returns the basis set describing the nuclear charge distributions
    Ref atom_basis() const;
    /** Returns the coefficients of the nuclear charge distribution basis
     * functions. */
    const double *atom_basis_coef() const;
    /// Returns the integral evaluator.
    Ref integral();

    // override symmetry_changed from MolecularEnergy
    void symmetry_changed();

    /** Returns a matrix which does the default transform from SO's to
        orthogonal SO's.  This could be either the symmetric or canonical
        orthogonalization matrix.  The row dimension is SO and the column
        dimension is ortho SO.  An operator \f$O\f$ in the ortho SO basis is
        given by \f$X O X^T\f$ where \f$X\f$ is the return value of this
        function. */
    RefSCMatrix so_to_orthog_so();

    /** Returns the inverse of the transformation returned by so_to_orthog_so.
     */
    RefSCMatrix so_to_orthog_so_inverse();

    /// Returns the orthogonalization method
    OverlapOrthog::OrthogMethod orthog_method() const;
    /// (Re)Sets the orthogonalization method and makes this obsolete
    void set_orthog_method(const OverlapOrthog::OrthogMethod&);

    /// Returns the tolerance for linear dependencies.
    double lindep_tol() const;
    /// Re(Sets) the tolerance for linear dependencies.
    void set_lindep_tol(double);

    void obsolete();

    void print(std::ostream& = ExEnv::out0()) const;
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/wfn/wfntest.cc0000644001335200001440000001153110063106777020604 0ustar  cljanssusers//
// wfntest.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 
#include 

#include 
#include 

using namespace std;
using namespace sc;

// Force linkages:
static ForceLink fl0;

#include 

void
density_test(const Ref &wfn, double resolution)
{
  wfn->ao_density()->print("AO Density Matrix");
  wfn->overlap()->print("SO Overlap Matrix");
  wfn->natural_density()->print("Natural Density");
  wfn->natural_orbitals()->print("Natural Orbitals");

  Ref ed = new ElectronDensity(wfn);
  Ref bed = new BatchElectronDensity(wfn);

  SCVector3 r(0,0,0);
  for (double x = 0.0; x < 2.1; x += 0.25) {
    r[0] = x;
    ed->set_x(x);
    bed->set_x(x);
    SCVector3 edg;
    ed->get_gradient(edg);
    ExEnv::out0() << scprintf(" ED: %12.8f; ", ed->value())
                  << edg
                  << std::endl;
    SCVector3 bedg;
    bed->get_gradient(bedg);
    ExEnv::out0() << scprintf("BED: %12.8f; ", bed->value())
                  << bedg
                  << std::endl;
  }

  SCVector3 upper, lower;
  bed->boundingbox(DBL_EPSILON,DBL_MAX,lower,upper);
  ExEnv::out0() << "BED BB: " << lower << ", " << upper << std::endl;
  ed->boundingbox(DBL_EPSILON,DBL_MAX,lower,upper);
  ExEnv::out0() << " ED BB: " << lower << ", " << upper << std::endl;

  SCVector3 boxsize = upper - lower;
  ExEnv::out0() << "boxsize = " << boxsize << std::endl;
  int nx = int(boxsize[0]/resolution);
  int ny = int(boxsize[1]/resolution);
  int nz = int(boxsize[2]/resolution);
  ExEnv::out0() << "evaluating " << nx*ny*nz << " points" << std::endl;

  double nele_bed = 0.0;
  for (int i=0; iset_x(r);
        nele_bed += bed->value();
      }
    }
  }
  nele_bed *= resolution*resolution*resolution;
  ExEnv::out0() << scprintf("BED Nele = %12.8f",nele_bed) << std::endl;

  double nele_ed = 0.0;
  for (int i=0; iset_x(r);
        nele_ed += ed->value();
      }
    }
  }
  nele_ed *= resolution*resolution*resolution;
  ExEnv::out0() << scprintf(" ED Nele = %12.8f",nele_ed) << std::endl;
}

main(int argc, char *argv[])
{
  const char *input = (argc > 1) ? argv[1] : SRCDIR "/wfntest.kv";

  Ref rpkv(new ParsedKeyVal(input));
  
  // the output stream is standard out
  ostream &o = cout;

  Ref wfn;
  wfn << rpkv->describedclassvalue("wavefunction");
  if (wfn.null()) {
    ExEnv::err0() << "wfn is null\n";
    exit(1);
  }

  double resolution = rpkv->doublevalue("resolution");
  density_test(wfn,resolution);

  wfn->overlap()->print("overlap");
  wfn->core_hamiltonian()->print("Hcore");
  wfn->hcore_guess()->print("guess vector");
  wfn->density()->print("density");
  wfn->natural_orbitals()->print("natural orbitals");
  wfn->natural_density()->print("natural density");

  //wfn->print(o);
  //o << endl;

  Ref oldwfn;
  oldwfn << rpkv->describedclassvalue("pwavefunction");
  
  RefSCMatrix evecs = wfn->projected_eigenvectors(oldwfn);

  evecs.print("projected wavefunction");

  StateOutBin so("wfn.ckpt");
  SavableState::save_state(wfn.pointer(),so);
  so.close();

  Ref me;
  StateInBin si("wfn.ckpt");
  me << SavableState::restore_state(si);
  
  me->print(o);
  o << me->value();
  
  return 0;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
mpqc-2.3.1/src/lib/chemistry/qc/wfn/wfntest.kv0000644001335200001440000001456710063106777020653 0ustar  cljanssusers
molecule = $:water

% this will give very poor results for water
resolution = 0.5

wavefunction: (
  docc = [ 3 0 1 1 ]

  % Function
  value_accuracy = 1e-9
  gradient_accuracy = 1e-7

  % MolecularEnergy input
  molecule = $:molecule
  basis: (
    molecule = $:molecule
    name = "6-31G"
    puream = yes
  )

  % comment out coor if molecule is an atom
  coor = $:coor
)

pwavefunction: (
  docc = [ 3 0 1 1 ]

  % Function
  value_accuracy = 1e-9
  gradient_accuracy = 1e-7

  % MolecularEnergy input
  molecule = $:molecule
  basis: (
    molecule = $:molecule
    name = "STO-3G"
  )

  % comment out coor if molecule is an atom
  coor = $:coor
)

coor = $:symcoor
message = $:message1


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%
% message types
%

message1: ()

messageShm: (
  n = 2
)

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%
% internal coordinate types
%

redcoor: (
  molecule = $:molecule
)

symcoor: (
  molecule = $:molecule
)

cartcoor: (
  molecule = $:molecule
)

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%
% a few molecules
%

ch2: (
  symmetry=c2v
  { atoms geometry } = {
      H  [   1.5  0.0   1.0 ]
      C  [   0.0  0.0   0.0 ]
      %h [ 1.8733588697    0.0000000000    0.9423746499 ]
      %c [ 0.0000000000    0.0000000000    0.1152507002 ]
  }
)

coh2: (
  symmetry=c2v
  { atoms geometry } = {
      c  [   0.0           0.0   0.1879589819 ]
      o  [   0.0           0.0   2.4872263970 ]
      h  [   1.7507128195  0.0  -0.9375926894 ]
  }
)

cscoh2: (
  symmetry=cs
  { atoms geometry } = {
      c  [   0.0   0.1879589819 0.0 ]
      o  [   0.0   2.4872263970 0.0 ]
      h  [   0.1  -0.9375926894 1.7507128195 ]
  }
)

tmmc1: (
  symmetry=c1
  { atoms geometry } = {
      c     [  2.8345899953    0.0000000000    0.0000000000 ]
      c     [ -1.4172949976   -2.4548269452    0.0000000000 ]
      c     [ -1.4172949976    2.4548269452    0.0000000000 ]
      c     [  0.0000000000    0.0000000000    0.0000000000 ]
      h     [  3.7794533270    1.7007539972    0.0000000000 ]
      h     [ -0.4168304964   -4.1234795922    0.0000000000 ]
      h     [ -3.3626228306    2.4227255950    0.0000000000 ]
      h     [  3.7794533270   -1.7007539972    0.0000000000 ]
      h     [ -3.3626228306   -2.4227255950    0.0000000000 ]
      h     [ -0.4168304964    4.1234795922    0.0000000000 ]
  }
)

tmm: (
  symmetry=d3h
  { atoms geometry } = {
      c     [  2.8345899953    0.0000000000    0.0000000000 ]
      c     [  0.0000000000    0.0000000000    0.0000000000 ]
      h     [  3.7794533270    1.7007539972    0.0000000000 ]
  }
)

ozone_c1: (
  symmetry=c1
  { atoms geometry } = {
      o    [  1.5000000000    0.0000000000    0.0000000000 ]
      o    [ -0.7500000000   -1.2990381057    0.0000000000 ]
      o    [ -0.7500000000    1.2990381057    0.0000000000 ]
  }
)

ozone: (
  symmetry=d3h
  { atoms geometry } = {
      o    [  1.5000000000    0.0000000000    0.0000000000 ]
  }
)

h3op_c1: (
  symmetry=c1
  { atoms geometry } = {
      h    [  1.5000000000    0.0000000000    1.0000000000 ]
      h    [ -0.7500000000   -1.2990381057    1.0000000000 ]
      h    [ -0.7500000000    1.2990381057    1.0000000000 ]
      o    [  0.0000000000    0.0000000000    0.0000000000 ]
  }
)

h3op: (
  symmetry=c3v
  { atoms geometry } = {
      h    [  1.5000000000    0.0000000000    1.0000000000 ]
      o    [  0.0000000000    0.0000000000    0.0000000000 ]
  }
)

water_c1: (
  symmetry=c1
  { atoms geometry } = {
      O    [  0.0000000000    0.0000000000    0.0000000000 ]
      H    [  1.5000000000    0.0000000000    1.0000000000 ]
      H    [ -1.5000000000    0.0000000000    1.0000000000 ]
  }
)

water: (
  symmetry=c2v
  { atoms geometry } = {
      O    [  0.0000000000    0.0000000000    0.0000000000 ]
      H    [  1.5000000000    0.0000000000    1.0000000000 ]
  }
)

mikes: (
  symmetry=c1
  angstrom=yes

  { atoms geometry } = {
      C    [  1.5264761842   0.7979554539  -0.7060764810 ]
      C    [  1.5305772465   0.8533225498   0.6287581632 ]
      H    [  2.3921398065   0.9183857280  -1.3318650729 ]
      C    [  0.2063903267   0.5538002045  -1.2025623218 ]
      C    [ -0.7592309850   0.4432457133  -0.0472638701 ]
      C    [  0.1503040809   0.6410292723   1.2015558449 ]
      H    [  2.3964716664   1.0238903635   1.2418818332 ]
      H    [ -0.0754056888   0.4828428287  -2.2350323301 ]
      C    [ -1.5765612268  -0.8698360370  -0.0394581253 ]
      H    [  0.1250820544  -0.2210229150   1.8635233775 ]
      H    [ -0.1687964389   1.4925110897   1.7974350145 ]
      H    [ -1.4819274216   1.2564220506  -0.0978851281 ]
      C    [ -0.7597689491  -2.1289639908  -0.0229696422 ]
      H    [ -2.2160135189  -0.8722338850  -0.9195635787 ]
      H    [ -2.2401845905  -0.8546904115   0.8219769877 ]
      H    [ -0.2565439149  -2.4488485392  -0.9168923791 ]
      H    [ -0.3839420181  -2.5205753061   0.9045198698 ]
  }
)

he: (
  symmetry=c1
  { atoms geometry } = {
     he [ 0 0 0 ]
  }
)

silethc1: (
  symmetry = c1
  { atoms geometry } = {
    si  [-2.50929705  0.00000000  0.00000000]
    si  [ 2.50929705  0.00000000  0.00000000]
    c   [ 0.00000000 -2.57103777  0.00000000]
    c   [ 0.00000000  2.57103777  0.00000000]
    h   [ 0.00000000 -3.78418965  1.65770850]
    h   [ 0.00000000  3.78418965 -1.65770850]
    h   [ 0.00000000  3.78418965  1.65770850]
    h   [ 0.00000000 -3.78418965 -1.65770850]
    h   [-4.13743057  0.00000000  2.26831382]
    h   [ 4.13743057  0.00000000 -2.26831382]
    h   [ 4.13743057  0.00000000  2.26831382]
    h   [-4.13743057  0.00000000 -2.26831382]
  }
)

sileth: (
  symmetry = d2h
  { atoms geometry } = {
    si  [-2.50929705  0.00000000  0.00000000]
    c   [ 0.00000000 -2.57103777  0.00000000]
    h   [ 0.00000000 -3.78418965  1.65770850]
    h   [-4.13743057  0.00000000  2.26831382]
  }
)

basis:(
  oxygen: "foo": [
    (type: [am = s]
            {exp               coef:0} = {
       1.307093214e+02   1.543289673e-01
       2.380886605e+01   5.353281423e-01
       6.443608313e+00   4.446345422e-01})
    (type: [am = d ] 
            {exp               coef:0   } = {
       1.169596125e+00   6.076837186e-01})
    ]
)

%
% Local Variables:
% mode: keyval
% End:
%
mpqc-2.3.1/src/lib/chemistry/Makefile0000644001335200001440000000044710175555450017052 0ustar  cljanssusersTOPDIR=../../..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif

include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile
include $(TOPDIR)/lib/Makedirlist

SUBDIRS = molecule solvent qc
ifeq ($(HAVE_SC_SRC_LIB_CHEMISTRY_CCA),yes)
SUBDIRS := $(SUBDIRS) cca
endif

include $(SRCDIR)/$(TOPDIR)/lib/GlobalSubDirs

mpqc-2.3.1/src/lib/chemistry/molecule/0000755001335200001440000000000010410320740017172 5ustar  cljanssusersmpqc-2.3.1/src/lib/chemistry/molecule/Makefile0000644001335200001440000000457610245262775020671 0ustar  cljanssusers#
# Makefile
#
# Copyright (C) 1996 Limit Point Systems, Inc.
#
# Author: Curtis Janssen 
# Maintainer: LPS
#
# This file is part of the SC Toolkit.
#
# The SC Toolkit is free software; you can redistribute it and/or modify
# it under the terms of the GNU Library General Public License as published by
# the Free Software Foundation; either version 2, or (at your option)
# any later version.
#
# The SC Toolkit is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
# GNU Library General Public License for more details.
#
# You should have received a copy of the GNU Library General Public License
# along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
# the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
#
# The U.S. Government is granted a limited license as per AL 91-7.
#

TOPDIR=../../../..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif

include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile
DEFINES += -DSRCDIR=\"$(SRCDIR)\"

CXXSRC = molecule.cc molsymm.cc \
         simple.cc stre.cc bend.cc out.cc tors.cc stors.cc linip.cc linop.cc \
         energy.cc coor.cc imcoor.cc symmcoor.cc redund.cc cartcoor.cc \
         molshape.cc taylor.cc hess.cc fdhess.cc \
         molrender.cc atominfo.cc molfreq.cc formula.cc

LIBOBJ = $(CXXSRC:%.cc=%.$(OBJSUF))

INC = molecule.h \
      simple.h localdef.h \
      coor.h energy.h molshape.h taylor.h hess.h fdhess.h \
      molrender.h atominfo.h molfreq.h formula.h

DEPENDINCLUDE = $(INC)

BIN_OR_LIB = LIB
TARGET_TO_MAKE = libSCmolecule

TESTSRC = moltest.cc
TESTOBJ = $(TESTSRC:%.cc=%.$(OBJSUF))
TESTFILES = moltest.in

symmetrize.testrun: TESTRUN_ARGS=$(SRCDIR)/moltest.in molecule

TESTPROGS = moltest symmetrize

DISTFILES = $(CXXSRC) $(INC) Makefile $(TESTSRC) $(TESTFILES)

default:: $(DEPENDINCLUDE)

interface:: $(DEPENDINCLUDE)

LIBS = $(shell $(LISTLIBS) $(INCLUDE) $(SRCDIR)/LIBS.h)

LD = $(CXX)

moltest: $(TESTOBJ) $(LIBS)
	$(LTLINK) $(LD) $(LDFLAGS) -o moltest $^ $(SYSLIBS) $(LTLINKBINOPTS)

symmetrize: symmetrize.$(OBJSUF) $(LIBS)
	$(LTLINK) $(LD) $(LDFLAGS) -o symmetrize $^ $(SYSLIBS) $(LTLINKBINOPTS)

include $(SRCDIR)/$(TOPDIR)/lib/GlobalRules

$(LIBOBJ:.$(OBJSUF)=.d): $(DEPENDINCLUDE)
ifneq ($(DODEPEND),no)
include $(LIBOBJ:.$(OBJSUF)=.d) $(TESTOBJ:%.$(OBJSUF)=%.d)
endif
mpqc-2.3.1/src/lib/chemistry/molecule/LIBS.h0000644001335200001440000000041307416757022020115 0ustar  cljanssuserslibSCmolecule.LIBSUF
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/molecule/atominfo.cc���������������������������������������������������0000644�0013352�0000144�00000041611�10200543423�021322� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// molinfo.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 
#include 

#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

////////////////////////////////////////////////////////////////////////
// AtomInfo

struct AtomInfo::atom
AtomInfo::elements_[Nelement] = 
  {{1, "hydrogen",   "H"},
   {2, "helium",     "He"},
   {3, "lithium",    "Li"},
   {4, "beryllium",  "Be"},
   {5, "boron",      "B"},
   {6, "carbon",     "C"},
   {7, "nitrogen",   "N"},
   {8, "oxygen",     "O"},
   {9, "fluorine",   "F"},
   {10, "neon",       "Ne"},
   {11, "sodium",     "Na"},
   {12, "magnesium",  "Mg"},
   {13, "aluminum",   "Al"},
   {14, "silicon",    "Si"},
   {15, "phosphorus" ,"P"},
   {16, "sulfur",     "S"},
   {17, "chlorine",   "Cl"},
   {18, "argon",      "Ar"},
   {19, "potassium",  "K"},
   {20, "calcium",    "Ca"},
   {21, "scandium",   "Sc"},
   {22, "titanium",   "Ti"},
   {23, "vanadium",   "V"},
   {24, "chromium",   "Cr"},
   {25, "manganese",  "Mn"},
   {26, "iron",       "Fe"},
   {27, "cobalt",     "Co"},
   {28, "nickel",     "Ni"},
   {29, "copper",     "Cu"},
   {30, "zinc",       "Zn"},
   {31, "gallium",    "Ga"},
   {32, "germanium",  "Ge"},
   {33, "arsenic",    "As"},
   {34, "selenium",   "Se"},
   {35, "bromine",    "Br"},
   {36, "krypton",    "Kr"},
   {37, "rubidium",     "Rb"},
   {38, "strontium",    "Sr"},
   {39, "yttrium",      "Y"},
   {40, "zirconium",    "Zr"},
   {41, "niobium",      "Nb"},
   {42, "molybdenum",   "Mo"},
   {43, "technetium",   "Tc"},
   {44, "ruthenium",    "Ru"},
   {45, "rhodium",      "Rh"},
   {46, "palladium",    "Pd"},
   {47, "silver",       "Ag"},
   {48, "cadminium",    "Cd"},
   {49, "indium",       "In"},
   {50, "tin",          "Sn"},
   {51, "antimony",     "Sb"},
   {52, "tellurium",    "Te"},
   {53, "iodine",       "I"},
   {54, "xenon",        "Xe"},
   {55, "cesium",       "Cs"},
   {56, "barium",       "Ba"},
   {57, "lanthanium",   "La"},
   {58, "cerium",       "Ce"},
   {59, "praseodymium", "Pr"},
   {60, "neodymium",    "Nd"},
   {61, "promethium",   "Pm"},
   {62, "samarium",     "Sm"},
   {63, "europium",     "Eu"},
   {64, "gadolinium",   "Gd"},
   {65, "terbium",      "Tb"},
   {66, "dysprosium",   "Dy"},
   {67, "holmium",      "Ho"},
   {68, "erbium",       "Er"},
   {69, "thulium",      "Tm"},
   {70, "ytterbium",    "Yb"},
   {71, "lutetium",     "Lu"},
   {72, "hafnium",      "Hf"},
   {73, "tantalum",     "Ta"},
   {74, "tungsten",     "W"},
   {75, "rhenium",      "Re"},
   {76, "osmium",       "Os"},
   {77, "iridium",      "Ir"},
   {78, "platinum",     "Pt"},
   {79, "gold",         "Au"},
   {80, "mercury",      "Hg"},
   {81, "thallium",     "Tl"},
   {82, "lead",         "Pb"},
   {83, "bismuth",      "Bi"},
   {84, "polonium",     "Po"},
   {85, "astatine",     "At"},
   {86, "radon",        "Rn"},
   {87, "francium",     "Fr"},
   {88, "radium",       "Ra"},
   {89, "actinium",     "Ac"},
   {90, "thorium",      "Th"},
   {91, "protactinium", "Pa"},
   {92, "uranium",      "U"},
   {93, "neptunium",    "Np"},
   {94, "plutonium",    "Pu"},
   {95, "americium",    "Am"},
   {96, "curium",       "Cm"},
   {97, "berkelium",    "Bk"},
   {98, "californium",  "Cf"},
   {99, "einsteinum",   "Es"},
   {100, "fermium",      "Fm"},
   {101, "mendelevium",  "Md"},
   {102, "nobelium",     "No"},
   {103, "lawrencium",   "Lr"},
   {104, "rutherfordium","Rf"},
   {105, "hahnium",      "Ha"},
   {106, "seaborgium",   "Sg"},
   {107, "bohrium",      "Bh"},
   {108, "hassium",      "Hs"},
   {109, "meitnerium",   "Mt"},
   {110, "darmstadtium", "Ds"},
   {111, "roentgenium",  "Rg"},
   {112, "ununbium",     "Uub"},
   {113, "ununtrium",    "Uut"},
   {114, "ununquadium",  "Uuq"},
   {115, "ununpentium",  "Uup"},
   {116, "ununhexium",   "Uuh"},
   {117, "ununseptium",  "Uus"},
   {118, "ununoctium",   "Uuo"}
  };

static ClassDesc AtomInfo_cd(
  typeid(AtomInfo),"AtomInfo",3,"public SavableState",
  0, create, create);

AtomInfo::AtomInfo()
{
  initialize_names();
  overridden_values_ = 0;
  load_library_values();
}

AtomInfo::AtomInfo(const Ref& keyval)
{
  initialize_names();
  overridden_values_ = 0;
  load_library_values();
  override_library_values(keyval);
}

AtomInfo::AtomInfo(StateIn& s):
  SavableState(s)
{
  initialize_names();
  overridden_values_ = 0;
  load_library_values();
  char *overrides;
  s.getstring(overrides);
  if (overrides) {
      Ref keyval = new ParsedKeyVal;
      keyval->parse_string(overrides);
      override_library_values(keyval.pointer());
      delete[] overrides;
    }
  if (s.version(::class_desc()) < 2) {
      atomic_radius_scale_ = 1.0;
      vdw_radius_scale_ = 1.0;
      bragg_radius_scale_ = 1.0;
      maxprob_radius_scale_ = 1.0;
    }
  else {
      s.get(atomic_radius_scale_);
      s.get(vdw_radius_scale_);
      s.get(bragg_radius_scale_);
      s.get(maxprob_radius_scale_);
    }
}

AtomInfo::~AtomInfo()
{
  delete[] overridden_values_;
}

void
AtomInfo::save_data_state(StateOut& s)
{
  s.putstring(overridden_values_);
  s.put(atomic_radius_scale_);
  s.put(vdw_radius_scale_);
  s.put(bragg_radius_scale_);
  s.put(maxprob_radius_scale_);
}

void
AtomInfo::initialize_names()
{
  for (int i=0; i::iterator i = symbol_to_Z_.begin();
       i != symbol_to_Z_.end(); i++) {
      Z_to_symbols_[i->second] = i->first;
    }

  for (std::map::iterator i = name_to_Z_.begin();
       i != name_to_Z_.end(); i++) {
      Z_to_names_[i->second] = i->first;
    }
}

void
AtomInfo::load_library_values()
{
  Ref grp = MessageGrp::get_default_messagegrp();
  sc::auto_vec in_char_array;
  if (grp->me() == 0) {
      const char* libdir;
      std::string filename;
      if ((libdir = getenv("SCLIBDIR")) != 0) {
          const char* atominfo = "/atominfo.kv";
          const char *eq = ::strchr(libdir,'=');
          if (eq) libdir = eq + 1;
          filename = std::string(libdir) + atominfo;
        }
      else {
          struct stat sb;
          const char *ainfo = SCDATADIR "/atominfo.kv";
#ifdef SRC_SCLIBDIR
          if (stat(ainfo, &sb) != 0) {
              ainfo = SRC_SCLIBDIR "/atominfo.kv";
            }
#endif
          filename = ainfo;
        }
      ExEnv::out0() << indent << "Reading file " << filename << "." << endl;
      ifstream is(filename.c_str());
      ostringstream ostrs;
      is >> ostrs.rdbuf();
      int n = 1 + strlen(ostrs.str().c_str());
      in_char_array.reset(strcpy(new char[n],ostrs.str().c_str()));
      grp->bcast(n);
      grp->bcast(in_char_array.get(), n);
    }
  else {
      int n;
      grp->bcast(n);
      in_char_array.reset(new char[n]);
      grp->bcast(in_char_array.get(), n);
    }

  Ref keyval = new ParsedKeyVal();
  keyval->parse_string(in_char_array.get());
  Ref pkeyval = new PrefixKeyVal(keyval.pointer(), "atominfo");
  load_values(pkeyval,0);
}

void
AtomInfo::override_library_values(const Ref &keyval)
{
  load_values(keyval, 1);
}

void
AtomInfo::load_values(const Ref& keyval, int override)
{
  Ref amu = new Units("amu");
  Ref bohr = new Units("bohr");
  Ref hartree = new Units("hartree");

  load_values(Z_to_mass_, 0, "mass", keyval, override, amu);
  load_values(Z_to_atomic_radius_, &atomic_radius_scale_, "atomic_radius",
              keyval, override, bohr);
  load_values(Z_to_vdw_radius_, &vdw_radius_scale_, "vdw_radius",
              keyval, override, bohr);
  load_values(Z_to_bragg_radius_, &bragg_radius_scale_,
              "bragg_radius", keyval, override, bohr);
  load_values(Z_to_maxprob_radius_, &maxprob_radius_scale_,
              "maxprob_radius", keyval, override, bohr);
  load_values(Z_to_rgb_, "rgb", keyval, override);
  load_values(Z_to_ip_, 0, "ip", keyval, override, hartree);
}

void
AtomInfo::load_values(std::map&values,
                      double *scale, const char *keyword,
                      const Ref &keyval, int override,
                      const Ref &units)
{
  Ref pkeyval = new PrefixKeyVal(keyval,keyword);
  Ref fileunits = new Units(pkeyval->pcharvalue("unit"), Units::Steal);
  double f = 1.0;
  if (fileunits.nonnull() && units.nonnull()) {
      f = fileunits->to(units);
    }
  double def = 0.0;
  if (!override) {
      def = pkeyval->doublevalue("default");
      values[DefaultZ] = def;
    }
  int have_overridden = 0;
  for (int elem=0; elemdoublevalue(elements_[elem].symbol);
      if (pkeyval->error() != KeyVal::OK) {
          if (!override) values[Z] = def;
        }
      else {
          values[Z] = val;
          if (override) {
              const char *prefix = " ";
              if (!have_overridden) {
                  add_overridden_value(keyword);
                  add_overridden_value(":(");
                  if (fileunits.nonnull() && fileunits->string_rep()) {
                      char ustring[256];
                      sprintf(ustring,"unit=\"%s\"",fileunits->string_rep());
                      add_overridden_value(ustring);
                    }
                  else {
                      prefix = "";
                    }
                  have_overridden = 1;
                }
              char *strval = pkeyval->pcharvalue(elements_[elem].symbol);
              char assignment[256];
              sprintf(assignment,"%s%s=%s", prefix,
                      elements_[elem].symbol, strval);
              delete[] strval;
              add_overridden_value(assignment);
            }
        }
    }
  if (scale) {
      KeyValValuedouble kvvscale(1.0);
      *scale = pkeyval->doublevalue("scale_factor", kvvscale);
      if (pkeyval->error() == KeyVal::OK) {
          if (override) {
              const char *prefix = " ";
              if (!have_overridden) {
                  add_overridden_value(keyword);
                  add_overridden_value(":(");
                  have_overridden = 1;
                  prefix = "";
                }
              char *strval = pkeyval->pcharvalue("scale_factor");
              char assignment[256];
              sprintf(assignment,"%sscale_factor=%s", prefix, strval);
              delete[] strval;
              add_overridden_value(assignment);
            }
        }
    }
  if (have_overridden) {
      add_overridden_value(")");
    }
}

void
AtomInfo::load_values(std::map >&values,
                      const char *keyword,
                      const Ref &keyval, int override)
{
  Ref pkeyval = new PrefixKeyVal(keyval,keyword);
  double def[3];
  if (!override) {
      values[DefaultZ].resize(3);
      for (int i=0; i<3; i++) {
          def[i] = pkeyval->doublevalue("default",i);
          values[DefaultZ][i] = def[i];
        }
    }
  int have_overridden = 0;
  for (int elem=0; elemdoublevalue(elements_[elem].symbol,j);
          if (pkeyval->error() != KeyVal::OK) {
              if (!override) values[Z][j] = def[j];
            }
          else {
              values[Z][j] = val;
              if (override) {
                  const char *prefix = " ";
                  if (!have_overridden) {
                      add_overridden_value(keyword);
                      add_overridden_value(":(");
                      prefix = "";
                      have_overridden = 1;
                    }
                  char *strval = pkeyval->pcharvalue(elements_[elem].symbol,j);
                  char assignment[256];
                  sprintf(assignment,"%s%s:%d=%s",
                          prefix, elements_[elem].symbol, j, strval);
                  delete[] strval;
                  add_overridden_value(assignment);
                }
            }
        }
    }
  if (have_overridden) {
      add_overridden_value(")");
    }
}

void
AtomInfo::add_overridden_value(const char *assignment)
{
  int length = strlen(assignment)+1;
  if (overridden_values_) length += strlen(overridden_values_);
  char *new_overridden_values = new char[length];
  new_overridden_values[0] = '\0';
  if (overridden_values_) strcat(new_overridden_values, overridden_values_);
  strcat(new_overridden_values, assignment);
  delete[] overridden_values_;
  overridden_values_ = new_overridden_values;
}

int
AtomInfo::string_to_Z(const std::string &name, int allow_exceptions)
{
  int Z;

  // see if the name is a atomic number
  Z = atoi(name.c_str());
  if (Z) return Z;

  // convert the name to lower case
  std::string tmpname(name);
  for (int j=0; j::const_iterator iname
      = name_to_Z_.find(tmpname);
  if (iname != name_to_Z_.end()) return iname->second;

  if (tmpname.size() > 0) {
      if (islower(tmpname[0])) tmpname[0] = toupper(tmpname[0]);
    }

  iname = symbol_to_Z_.find(tmpname);
  if (iname != symbol_to_Z_.end()) return iname->second;

  if (allow_exceptions) {
      ExEnv::err0() << sprintf("AtomInfo: invalid name: %s\n",name.c_str());
      throw std::runtime_error("invalid atom name");
    }

  return 0;
}

double
AtomInfo::lookup_value(const std::map& values, int Z) const
{
  std::map::const_iterator found = values.find(Z);
  if (found == values.end()) {
      found = values.find(DefaultZ);
    }
  return found->second;
}

double
AtomInfo::lookup_array_value(const std::map >& values,
                             int Z, int i) const
{
  std::map >::const_iterator found = values.find(Z);
  if (found == values.end()) {
      found = values.find(DefaultZ);
    }
  return found->second[i];
}

double
AtomInfo::vdw_radius(int Z) const
{
  return lookup_value(Z_to_vdw_radius_,Z)*vdw_radius_scale_;
}

double
AtomInfo::bragg_radius(int Z) const
{
  return lookup_value(Z_to_bragg_radius_,Z)*bragg_radius_scale_;
}

double
AtomInfo::atomic_radius(int Z) const
{
  return lookup_value(Z_to_atomic_radius_,Z)*atomic_radius_scale_;
}

double
AtomInfo::maxprob_radius(int Z) const
{
  return lookup_value(Z_to_maxprob_radius_,Z)*maxprob_radius_scale_;
}

double
AtomInfo::ip(int Z) const
{
  return lookup_value(Z_to_ip_,Z);
}

double
AtomInfo::rgb(int Z, int color) const
{
  return lookup_array_value(Z_to_rgb_,Z,color);
}

double
AtomInfo::red(int Z) const
{
  return lookup_array_value(Z_to_rgb_,Z,0);
}

double
AtomInfo::green(int Z) const
{
  return lookup_array_value(Z_to_rgb_,Z,1);
}

double
AtomInfo::blue(int Z) const
{
  return lookup_array_value(Z_to_rgb_,Z,2);
}

double
AtomInfo::mass(int Z) const
{
  return lookup_value(Z_to_mass_,Z);
}

std::string
AtomInfo::name(int Z)
{
  std::map::const_iterator found = Z_to_names_.find(Z);
  if (found == Z_to_names_.end()) {
      ExEnv::err0() << scprintf("AtomInfo: invalid Z: %d\n",Z);
      throw std::runtime_error("invalid Z");
    }
  return found->second;
}

std::string
AtomInfo::symbol(int Z)
{
  std::map::const_iterator found = Z_to_symbols_.find(Z);
  if (found == Z_to_symbols_.end()) {
      ExEnv::err0() << scprintf("AtomInfo: invalid Z: %d\n",Z);
      throw std::runtime_error("invalid Z");
    }
  return found->second;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�����������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/molecule/atominfo.h����������������������������������������������������0000644�0013352�0000144�00000017737�10406612066�021210� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// atominfo.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_molecule_atominfo_h
#define _chemistry_molecule_atominfo_h

#include 
#include 
#include 

#include 
#include 

namespace sc {

class Units;

/** The AtomInfo class provides information about atoms.  The information
    is kept in a file named atominfo.kv in the SC library directory.  That
    information can be overridden by the user. */
class AtomInfo: public SavableState {
  private:
    enum { Nelement = 118, DefaultZ = 0 };

    struct atom
    {
      int Z;
      char *name;
      char *symbol;
    };

    static struct atom elements_[Nelement];

    std::map name_to_Z_;
    std::map symbol_to_Z_;
    std::map Z_to_names_;
    std::map Z_to_symbols_;
    std::map Z_to_mass_;
    std::map Z_to_atomic_radius_;
    std::map Z_to_vdw_radius_;
    std::map Z_to_bragg_radius_;
    std::map Z_to_maxprob_radius_;
    std::map > Z_to_rgb_;
    std::map Z_to_ip_;
    double  atomic_radius_scale_;
    double  vdw_radius_scale_;
    double  bragg_radius_scale_;
    double  maxprob_radius_scale_;

    char *overridden_values_;

    void load_library_values();
    void override_library_values(const Ref &keyval);
    void load_values(const Ref& keyval, int override);
    void load_values(std::map&,
                     double *scale, const char *keyword,
                     const Ref &keyval, int override,
                     const Ref &);
    void load_values(std::map >&,
                     const char *keyword,
                     const Ref &keyval, int override);
    void add_overridden_value(const char *assignment);
    void initialize_names();
    double lookup_value(const std::map& values, int Z) const;
    double lookup_array_value(const std::map >& values,
                              int Z, int i) const;
  public:
    AtomInfo();

    /** The AtomInfo KeyVal constructor is used to generate a AtomInfo
        object from the input.  Default values will be read in from the
        atominfo.kv file in library directory.  These can be
        overridden by specifying the keyword below.  The library file is
        also read using a KeyVal constructor syntax, so consult that file
        for an example.

        


        
KeywordTypeDefaultDescription

        
mass:unitstringamuThe unit to
        be used for masses.  See the Units class for more information about
        units.

        
mass:symboldoublelibrary
        valueThe mass associated with the given atomic symbol.

        
vdw_radius:unitstringbohrThe
        unit to be used for van der Waals radii.  See the Units class for
        more information about units.

        
vdw_radius:scaling_factordouble1.0The
        scaling factor to be used for all van der Waals radii, including
        library values.

        
vdw_radius:symboldoublelibrary
        value The van der Waals radius associated with the given atomic
        symbol.

        
atomic_radius:unitstringbohrThe
        unit to be used for atomic radii.  See the Units class for more
        information about units.

        
atomic_radius:scaling_factordouble1.0The
        scaling factor to be used for all atomic radii, including library
        values.

        
atomic_radius:symboldoublelibrary
        value The atomic radius associated with the given atomic
        symbol.

        
bragg_radius:unitstringbohrThe
        unit to be used for Bragg radii.  See the Units class for more
        information about units.

        
bragg_radius:scaling_factordouble1.0The
        scaling factor to be used for all Bragg radii, including library
        values.

        
bragg_radius:symboldoublelibrary
        value The Bragg radius associated with the given atomic symbol.

        
maxprob_radius:unitstringbohrThe
        unit to be used for maximum probability radii.  See the Units class
        for more information about units.

        
maxprob_radius:scaling_factordouble1.0The
        scaling factor to be used for all maximum probability radii,
        including library values.

        
maxprob_radius:symboldoublelibrary
        valueThe maximum probability radius associated with the given
        atomic symbol.

        
ip:unitstringHartreeThe unit
        to be used for ionization potentials.  See the Units class for more
        information about units.

        
ip:symboldoublelibrary
        valueThe ionization potential for the given atom.

        
rgb:symboldouble[3]library
        valueA vector with the red, green, and blue values used to
        color each atom.  Each element is between 0 (off) and 1 (on).

        

    */

    AtomInfo(const Ref&);
    AtomInfo(StateIn&);
    ~AtomInfo();
    void save_data_state(StateOut& s);

    /// These return various measures of the atom's radius.
    double vdw_radius(int Z) const;
    double bragg_radius(int Z) const;
    double atomic_radius(int Z) const;
    double maxprob_radius(int Z) const;

    /// Returns the atomization potential for atomic number Z.
    double ip(int Z) const;

    /// Return the scale factor for the VdW radii.
    double vdw_radius_scale() const { return vdw_radius_scale_; }
    /// Return the scale factor for the Bragg radii.
    double bragg_radius_scale() const { return bragg_radius_scale_; }
    /// Return the scale factor for the atomic radii.
    double atomic_radius_scale() const { return atomic_radius_scale_; }
    /// Return the scale factor for the maximum probability radii.
    double maxprob_radius_scale() const { return maxprob_radius_scale_; }

    /** These return information about the color of the atom
        for visualization programs. */
    double rgb(int Z, int color) const;
    double red(int Z) const;
    double green(int Z) const;
    double blue(int Z) const;

    /// This returns the mass of the most abundant isotope.
    double mass(int Z) const;

    /// This returns the full name of the element.
    std::string name(int Z);
    /// This returns the symbol for the element.
    std::string symbol(int Z);

    /// This converts a name or symbol to the atomic number.
    int string_to_Z(const std::string &, int allow_exceptions = 1);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/molecule/bend.cc0000644001335200001440000001111407452522321020422 0ustar  cljanssusers//
// bend.cc
//
// Modifications are
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

/* bend.cc -- implementation of the bending simple internal coordinate class
 *
 *      THIS SOFTWARE FITS THE DESCRIPTION IN THE U.S. COPYRIGHT ACT OF A
 *      "UNITED STATES GOVERNMENT WORK".  IT WAS WRITTEN AS A PART OF THE
 *      AUTHOR'S OFFICIAL DUTIES AS A GOVERNMENT EMPLOYEE.  THIS MEANS IT
 *      CANNOT BE COPYRIGHTED.  THIS SOFTWARE IS FREELY AVAILABLE TO THE
 *      PUBLIC FOR USE WITHOUT A COPYRIGHT NOTICE, AND THERE ARE NO
 *      RESTRICTIONS ON ITS USE, NOW OR SUBSEQUENTLY.
 *
 *  Author:
 *      E. T. Seidl
 *      Bldg. 12A, Rm. 2033
 *      Computer Systems Laboratory
 *      Division of Computer Research and Technology
 *      National Institutes of Health
 *      Bethesda, Maryland 20892
 *      Internet: seidl@alw.nih.gov
 *      February, 1993
 */

#include 
#include 

#include 
#include 

using namespace sc;

static ClassDesc BendSimpleCo_cd(
  typeid(BendSimpleCo),"BendSimpleCo",1,"public SimpleCo",
  create, create, create);
SimpleCo_IMPL(BendSimpleCo)

BendSimpleCo::BendSimpleCo() : SimpleCo(3) {}

BendSimpleCo::BendSimpleCo(const BendSimpleCo& s)
  : SimpleCo(3)
{
  *this=s;
}

BendSimpleCo::BendSimpleCo(const char *refr, int a1, int a2, int a3)
  : SimpleCo(3,refr)
{
  atoms[0]=a1; atoms[1]=a2; atoms[2]=a3;
}

BendSimpleCo::BendSimpleCo(const Ref &kv)
  : SimpleCo(kv,3)
{
}

BendSimpleCo::~BendSimpleCo()
{
}

BendSimpleCo&
BendSimpleCo::operator=(const BendSimpleCo& s)
{
  if(label_) delete[] label_;
  label_=new char[strlen(s.label_)+1]; strcpy(label_,s.label_);
  atoms[0]=s.atoms[0]; atoms[1]=s.atoms[1]; atoms[2]=s.atoms[2];
  return *this;
}

double
BendSimpleCo::calc_intco(Molecule& m, double *bmat, double coeff)
{
  SCVector3 u1, u2;
  int a=atoms[0]-1; int b=atoms[1]-1; int c=atoms[2]-1;

  SCVector3 ra(m.r(a));
  SCVector3 rb(m.r(b));
  SCVector3 rc(m.r(c));

  u1 = ra-rb;
  u1.normalize();
  u2 = rc-rb;
  u2.normalize();

  double co=u1.dot(u2);

  value_=acos(co);

  if(bmat) {
    double uu,ww,vv;
    double si=s2(co);
    double r1i, r2i;
    if (si > 1.0e-4) {
        r1i = 1.0/(si*ra.dist(rb));
        r2i = 1.0/(si*rc.dist(rb));
      }
    else {r1i = 0.0; r2i = 0.0;}
#if OLD_BMAT
    r1i /= bohr;
    r2i /= bohr;
#endif    
    for (int j=0; j < 3; j++) {
      uu = (co*u1[j]-u2[j])*r1i;
      ww = (co*u2[j]-u1[j])*r2i;
      vv = -uu-ww;
      bmat[a*3+j] += coeff*uu;
      bmat[b*3+j] += coeff*vv;
      bmat[c*3+j] += coeff*ww;
    }
  }

  return value_;
}

double
BendSimpleCo::calc_force_con(Molecule& m)
{
  int a=atoms[1]-1; int b=atoms[0]-1; int c=atoms[2]-1;

  double rad_ab =   m.atominfo()->atomic_radius(m.Z(a))
                  + m.atominfo()->atomic_radius(m.Z(b));

  double rad_ac =   m.atominfo()->atomic_radius(m.Z(a))
                  + m.atominfo()->atomic_radius(m.Z(c));

  SCVector3 ra(m.r(a));
  SCVector3 rb(m.r(b));
  SCVector3 rc(m.r(c));

  double r_ab = ra.dist(rb);
  double r_ac = ra.dist(rc);

  double k = 0.089 + 0.11/pow((rad_ab*rad_ac),-0.42) *
                           exp(-0.44*(r_ab+r_ac-rad_ab-rad_ac));

#if OLD_BMAT
  // return force constant in mdyn*ang/rad^2
  return k*4.359813653;
#else  
  return k;
#endif  
}

const char *
BendSimpleCo::ctype() const
{
  return "BEND";
}

double
BendSimpleCo::radians() const
{
  return value_;
}

double
BendSimpleCo::degrees() const
{
  return value_*rtd;
}

double
BendSimpleCo::preferred_value() const
{
  return value_*rtd;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
mpqc-2.3.1/src/lib/chemistry/molecule/cartcoor.cc0000644001335200001440000001113007452522321021324 0ustar  cljanssusers//
// cartcoor.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

///////////////////////////////////////////////////////////////////////////
// members of CartMolecularCoor

static ClassDesc CartMolecularCoor_cd(
  typeid(CartMolecularCoor),"CartMolecularCoor",1,"public MolecularCoor",
  0, create, create);

CartMolecularCoor::CartMolecularCoor(Ref&mol):
  MolecularCoor(mol)
{
  init();
}

CartMolecularCoor::CartMolecularCoor(const Ref& keyval):
  MolecularCoor(keyval)
{
  init();
}

CartMolecularCoor::CartMolecularCoor(StateIn& s):
  MolecularCoor(s)
{
  dim_ << SavableState::restore_state(s);
}

void
CartMolecularCoor::init()
{
  // compute needed dimensions
  dim_ = dnatom3_;
}

CartMolecularCoor::~CartMolecularCoor()
{
}

void
CartMolecularCoor::save_data_state(StateOut&s)
{
  MolecularCoor::save_data_state(s);

  SavableState::save_state(dim_.pointer(),s);
}

RefSCDimension
CartMolecularCoor::dim()
{
  return dim_;
}


// presumably this will actually be passed the new cartesian coords in
// new_internal, so do almost nothing
int
CartMolecularCoor::to_cartesian(const Ref&mol,
                                const RefSCVector&new_internal)
{
  // get a reference to Molecule for convenience
  Molecule& molecule = *(mol.pointer());

  // update the geometry
  for(int i=0; i < dim_.n(); i++) {
    molecule.r(i/3,i%3) = new_internal(i);
  }

  return 0;
}

// again, the coordinates we want to use are cartesian, so just copy
// the cartesian coords into internal
int
CartMolecularCoor::to_internal(RefSCVector&internal)
{
  // get a reference to Molecule for convenience
  Molecule& molecule = *(molecule_.pointer());
  
  int n = dim_.n();
  for (int i=0; i < n; i++) {
    internal(i) = molecule.r(i/3,i%3);
  }

  return 0;
}

int
CartMolecularCoor::to_cartesian(RefSCVector&gradient,RefSCVector&internal)
{
  gradient->assign(internal.pointer());
  return 0;
}

// converts the gradient in cartesian coordinates to internal coordinates
int
CartMolecularCoor::to_internal(RefSCVector&internal,RefSCVector&gradient)
{
  internal->assign(gradient.pointer());
  return 0;
}

int
CartMolecularCoor::to_cartesian(RefSymmSCMatrix&cart,RefSymmSCMatrix&internal)
{
  cart->assign(internal.pointer());
  return 0;
}

int
CartMolecularCoor::to_internal(RefSymmSCMatrix&internal,RefSymmSCMatrix&cart)
{
  internal->assign(cart.pointer());
  return 0;
}

void
CartMolecularCoor::print(ostream& os) const
{
  molecule_->print(os);
}

void
CartMolecularCoor::print_simples(ostream& os) const
{
}

void
CartMolecularCoor::guess_hessian(RefSymmSCMatrix&hessian)
{
  SymmMolecularCoor imcoor(molecule_);
  RefSymmSCMatrix ihessian(imcoor.dim(),matrixkit_);
  imcoor.guess_hessian(ihessian);
  imcoor.to_cartesian(hessian,ihessian);

  RefSCMatrix evecs(hessian.dim(),hessian.dim(),matrixkit_);
  RefDiagSCMatrix evals(hessian.dim(),matrixkit_);

  hessian.diagonalize(evals,evecs);
  hessian.assign(0.0);

  // get rid of the 3 translations and 3 rotations
  for (int i=0; i < evals.n(); i++) {
    if (fabs(evals.get_element(i)) < 1.0e-6) {
      for (int j=0; j < evals.n(); j++)
        evecs.set_element(j,i,0.0);
      evals.set_element(i,0.0);
    }
  }

  hessian.accumulate_transform(evecs,evals);
}

RefSymmSCMatrix
CartMolecularCoor::inverse_hessian(RefSymmSCMatrix& hessian)
{
  return hessian.gi();
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/molecule/coor.cc�������������������������������������������������������0000644�0013352�0000144�00000065775�10245262775�020512� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// coor.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

#include 

using namespace std;
using namespace sc;

///////////////////////////////////////////////////////////////////////////
// members of IntCoor

double IntCoor::bohr_conv = 0.52917706;
double IntCoor::radian_conv = 180.0/M_PI;

static ClassDesc IntCoor_cd(
  typeid(IntCoor),"IntCoor",1,"public SavableState",
  0, 0, 0);

IntCoor::IntCoor(const char *re):
  label_(0), value_(0.0)
{
  if (!re) re = "noname";
  label_=new char[strlen(re)+1]; strcpy(label_,re);
}

IntCoor::IntCoor(const IntCoor& c):
  label_(0)
{
  value_ = c.value_;
  if (c.label_) label_ = strcpy(new char[strlen(c.label_)+1],c.label_);
}

IntCoor::IntCoor(const Ref&keyval)
{
  label_ = keyval->pcharvalue("label");
  value_ = keyval->doublevalue("value");

  if (keyval->exists("unit")) {
      std::string unit(keyval->stringvalue("unit"));
      if (unit == "bohr") {
        }
      else if (unit == "angstrom") {
          value_ /= bohr_conv;
        }
      else if (unit == "radian") {
        }
      else if (unit == "degree") {
          value_ *= M_PI/180.0;
        }
      else {
        throw InputError("unrecognized unit value",
                         __FILE__, __LINE__,
                         "unit", unit.c_str(),
                         this->class_desc());
        }
    }
}

IntCoor::IntCoor(StateIn& si):
  SavableState(si)
{
  si.get(value_);
  si.getstring(label_);
}

IntCoor::~IntCoor()
{
  if (label_) delete[] label_;
}

void
IntCoor::save_data_state(StateOut& so)
{
  so.put(value_);
  so.putstring(label_);
}

const char*
IntCoor::label() const
{
  return label_;
}

double
IntCoor::value() const
{
  return value_;
}

void
IntCoor::set_value(double v)
{
  value_ = v;
}

void
IntCoor::print(ostream &o) const
{
  print_details(0,o);
}

void
IntCoor::print_details(const Ref &mol, ostream& os) const
{
  os.setf(ios::fixed,ios::floatfield);
  os.precision(10);
  os.setf(ios::left,ios::adjustfield);
  os.width(10);

  os << indent
     << scprintf("%-5s \"%10s\" %15.10f\n",ctype(),label(),preferred_value());
}

double
IntCoor::preferred_value() const
{
  return value_;
}

///////////////////////////////////////////////////////////////////////////
// members of SetIntCoor

static ClassDesc SetIntCoor_cd(
  typeid(SetIntCoor),"SetIntCoor",1,"public SavableState",
  create, create, create);

SetIntCoor::SetIntCoor()
{
}

SetIntCoor::SetIntCoor(const Ref& keyval)
{
  int n = keyval->count();

  Ref gen; gen << keyval->describedclassvalue("generator");

  if (gen.null() && !n) {
      throw InputError("not a vector and no generator given",
                       __FILE__, __LINE__,
                       0, 0,
                       class_desc());
    }

  if (gen.nonnull()) {
      // Make sure that gen doesn't delete me before my reference
      // count gets incremented.
      this->reference();
      gen->generate(this);
      // Now it is safe to decrement my reference count back down to zero.
      this->dereference();
    }

  for (int i=0; i coori; coori << keyval->describedclassvalue(i);
      coor_.push_back(coori);
    }
}

SetIntCoor::SetIntCoor(StateIn& s):
  SavableState(s)
{
  int n;
  s.get(n);

  Ref tmp;
  for (int i=0; i& coor)
{
  coor_.push_back(coor);
}

void
SetIntCoor::add(const Ref& coor)
{
  for (int i=0; in(); i++) {
      coor_.push_back(coor->coor(i));
    }
}

void
SetIntCoor::pop()
{
  coor_.pop_back();
}

int
SetIntCoor::n() const
{
  return coor_.size();
}

Ref
SetIntCoor::coor(int i) const
{
  return coor_[i];
}

// compute the bmatrix by finite displacements
void
SetIntCoor::fd_bmat(const Ref& mol,RefSCMatrix& fd_bmatrix)
{
  Ref kit = fd_bmatrix.kit();

  fd_bmatrix.assign(0.0);
  
  int i;
  Molecule& m = * mol.pointer();

  const double cart_disp = 0.01;

  RefSCDimension dn3(fd_bmatrix.coldim());
  RefSCDimension dnc(fd_bmatrix.rowdim());
  int n3 = dn3.n();
  int nc = dnc.n();
  RefSCVector internal(dnc,kit);
  RefSCVector internal_p(dnc,kit);
  RefSCVector internal_m(dnc,kit);

  // the internal coordinates
  update_values(mol);
  for (i=0; ivalue();
    }

  // the finite displacement bmat
  for (i=0; ivalue();
        }
      // the minus displacement
      m.r(i/3,i%3) -= 2.0*cart_disp;
      update_values(mol);
      for (j=0; jvalue();
        }
      // reset the cartesian coordinate to its original value
      m.r(i/3,i%3) += cart_disp;

      // construct the entries in the finite displacement bmat
      for (j=0; j& mol, RefSCMatrix& bmat)
{
  bmat.assign(0.0);

  int i, ncoor = n();

  RefSCVector bmatrow(bmat.coldim(),bmat.kit());
  // send the rows of the b matrix to each of the coordinates
  for (i=0; ibmat(mol,bmatrow);
      bmat.assign_row(bmatrow,i);
    }
}

void
SetIntCoor::guess_hessian(Ref& mol,RefSymmSCMatrix& hessian)
{
  int ncoor = hessian.n();

  hessian.assign(0.0);
  for (int i=0; iforce_constant(mol);
    }
}

void
SetIntCoor::print_details(const Ref &mol, ostream& os) const
{
  int i;

  for(i=0; iprint_details(mol,os);
    }
}

void
SetIntCoor::update_values(const Ref&mol)
{
  for (int i=0; iupdate_value(mol);
    }
}

void
SetIntCoor::values_to_vector(const RefSCVector&v)
{
  for (int i=0; ivalue();
    }
}  

void
SetIntCoor::clear()
{
  coor_.clear();
}

///////////////////////////////////////////////////////////////////////////
// members of SumIntCoor

static ClassDesc SumIntCoor_cd(
  typeid(SumIntCoor),"SumIntCoor",1,"public IntCoor",
  0, create, create);

SumIntCoor::SumIntCoor(const char* label):
  IntCoor(label)
{
}

SumIntCoor::SumIntCoor(const Ref&keyval):
  IntCoor(keyval)
{
  static const char* coor = "coor";
  static const char* coef = "coef";
  int n = keyval->count(coor);
  int ncoef = keyval->count(coef);
  if (n != ncoef) {
    throw InputError("coor and coef do not have the same dimension",
                     __FILE__, __LINE__, 0, 0, class_desc());
    }
  if (!n) {
    throw InputError("coor and coef are zero length",
                     __FILE__, __LINE__, 0, 0, class_desc());
    }

  for (int i=0; idoublevalue(coef,i);
      Ref coo; coo << keyval->describedclassvalue(coor,i);
      add(coo,coe);
    }
}

SumIntCoor::SumIntCoor(StateIn&s):
  IntCoor(s)
{
  int n;
  s.get(n);

  coef_.resize(n);
  coor_.resize(n);
  for (int i=0; i&coor,double coef)
{
  // if a sum is added to a sum, unfold the nested sum
  SumIntCoor* scoor = dynamic_cast(coor.pointer());
  if (scoor) {
      int l = scoor->coor_.size();
      for (int i=0; icoor_[i],coef * scoor->coef_[i]);
        }
    }
  else {
      int l = coef_.size();
      for (int i=0; iequivalent(coor)) {
              coef_[i] += coef;
              return;
            }
        }
      coef_.resize(l+1);
      coor_.resize(l+1);
      coef_[l] = coef;
      coor_[l] = coor;
    }
}

int
SumIntCoor::equivalent(Ref&c)
{
  return 0;
}

// this normalizes and makes the biggest coordinate positive
void
SumIntCoor::normalize()
{
  int i;
  int n = coef_.size();
  double norm = 0.0;

  double biggest = 0.0;
  for (i=0; i &mol, ostream& os) const
{
  int initial_indent = SCFormIO::getindent(os);
  int i;

  os << indent
     << scprintf("%-5s %10s %14.10f\n",ctype(),
                 (label()?label():""), preferred_value());

  for(i=0; iprint_details(mol,os);
      SCFormIO::setindent(os, initial_indent);
    }
}

// the SumIntCoor should be normalized before this is called.
double
SumIntCoor::force_constant(Ref&molecule)
{
  double fc = 0.0;
  
  for (int i=0; iforce_constant(molecule);
    }

  return fc;
}

void
SumIntCoor::update_value(const Ref&molecule)
{
  int i, l = n();

  value_ = 0.0;
  for (i=0; iupdate_value(molecule);
#if OLD_BMAT
      if (dynamic_cast(coor_[i]))
        value_ += coef_[i] * dynamic_cast(coor_[i])->angstrom();
      else
#endif        
      value_ += coef_[i] * coor_[i]->value();
    }
}

void
SumIntCoor::bmat(const Ref&molecule,RefSCVector&bmat,double coef)
{
  int i, l = n();
  
  for (i=0; ibmat(molecule,bmat,coef*coef_[i]);
    }
}

///////////////////////////////////////////////////////////////////////////
// members of MolecularCoor

static ClassDesc MolecularCoor_cd(
  typeid(MolecularCoor),"MolecularCoor",1,"public SavableState",
  0, 0, 0);

MolecularCoor::MolecularCoor(Ref&mol):
  molecule_(mol)
{
  debug_ = 0;
  matrixkit_ = SCMatrixKit::default_matrixkit();
  dnatom3_ = new SCDimension(3*molecule_->natom());
}

MolecularCoor::MolecularCoor(const Ref&keyval)
{
  molecule_ << keyval->describedclassvalue("molecule");

  if (molecule_.null()) {
      throw InputError("missing input", __FILE__, __LINE__,
                       "molecule", 0, class_desc());
    }

  debug_ = keyval->intvalue("debug");

  matrixkit_ << keyval->describedclassvalue("matrixkit");
  dnatom3_ << keyval->describedclassvalue("natom3");

  if (matrixkit_.null()) matrixkit_ = SCMatrixKit::default_matrixkit();

  if (dnatom3_.null()) dnatom3_ = new SCDimension(3*molecule_->natom());
  else if (dnatom3_->n() != 3 * molecule_->natom()) {
    throw InputError("natom3 given but not consistent with molecule",
                     __FILE__, __LINE__, "natom3", 0, class_desc());
    }
}

MolecularCoor::MolecularCoor(StateIn&s):
  SavableState(s)
{
  debug_ = 0;
  matrixkit_ = SCMatrixKit::default_matrixkit();
  molecule_ << SavableState::restore_state(s);
  dnatom3_ << SavableState::restore_state(s);
}

MolecularCoor::~MolecularCoor()
{
}

void
MolecularCoor::save_data_state(StateOut&s)
{
  SavableState::save_state(molecule_.pointer(),s);
  SavableState::save_state(dnatom3_.pointer(),s);
}

int
MolecularCoor::nconstrained()
{
  return 0;
}

// The default action is to never change the coordinates.
Ref
MolecularCoor::change_coordinates()
{
  return 0;
}

int
MolecularCoor::to_cartesian(const RefSCVector&internal)
{
  return to_cartesian(molecule_, internal);
}

///////////////////////////////////////////////////////////////////////////
// members of IntCoorGen

static ClassDesc IntCoorGen_cd(
  typeid(IntCoorGen),"IntCoorGen",2,"public SavableState",
  0, create, create);

IntCoorGen::IntCoorGen(const Ref& mol,
                       int nextra_bonds, int *extra_bonds)
{
  init_constants();

  molecule_ = mol;
  nextra_bonds_ = nextra_bonds;
  extra_bonds_ = extra_bonds;
}

IntCoorGen::IntCoorGen(const Ref& keyval)
{
  init_constants();

  molecule_ << keyval->describedclassvalue("molecule");

  radius_scale_factor_
    = keyval->doublevalue("radius_scale_factor",
                          KeyValValuedouble(radius_scale_factor_));

  // degrees
  linear_bend_thres_
    = keyval->doublevalue("linear_bend_threshold",
                          KeyValValuedouble(linear_bend_thres_));

  // entered in degrees; stored as cos(theta)
  linear_tors_thres_
    = keyval->doublevalue("linear_tors_threshold",
                          KeyValValuedouble(linear_tors_thres_));

  linear_bends_
    = keyval->booleanvalue("linear_bend",
                           KeyValValueboolean(linear_bends_));

  linear_lbends_
    = keyval->booleanvalue("linear_lbend",
                           KeyValValueboolean(linear_lbends_));

  linear_tors_
    = keyval->booleanvalue("linear_tors",
                           KeyValValueboolean(linear_tors_));

  linear_stors_
    = keyval->booleanvalue("linear_stors",
                           KeyValValueboolean(linear_stors_));

  // the extra_bonds list is given as a vector of atom numbers
  // (atom numbering starts at 1)
  nextra_bonds_ = keyval->count("extra_bonds");
  nextra_bonds_ /= 2;
  if (nextra_bonds_) {
      extra_bonds_ = new int[nextra_bonds_*2];
      for (int i=0; iintvalue("extra_bonds",i);
          if (keyval->error() != KeyVal::OK) {
            throw InputError("missing an expected integer value",
                             __FILE__, __LINE__, "extra_bonds", 0,
                             class_desc());
            }
        }
    }
  else {
      extra_bonds_ = 0;
    }
}

IntCoorGen::IntCoorGen(StateIn& s):
  SavableState(s)
{
  molecule_ << SavableState::restore_state(s);
  s.get(linear_bends_);
  if (s.version(::class_desc()) >= 2) {
      s.get(linear_lbends_);
    }
  s.get(linear_tors_);
  s.get(linear_stors_);
  s.get(linear_bend_thres_);
  s.get(linear_tors_thres_);
  s.get(nextra_bonds_);
  s.get(extra_bonds_);
  s.get(radius_scale_factor_);
}

void
IntCoorGen::init_constants()
{
  nextra_bonds_ = 0;
  extra_bonds_ = 0;
  radius_scale_factor_ = 1.1;
  linear_bend_thres_ = 1.0;
  linear_tors_thres_ = 1.0;
  linear_bends_ = 0;
  linear_lbends_ = 1;
  linear_tors_ = 0;
  linear_stors_ = 1;
}

IntCoorGen::~IntCoorGen()
{
  if (extra_bonds_) delete[] extra_bonds_;
}

void
IntCoorGen::save_data_state(StateOut& s)
{
  SavableState::save_state(molecule_.pointer(),s);
  s.put(linear_bends_);
  s.put(linear_lbends_);
  s.put(linear_tors_);
  s.put(linear_stors_);
  s.put(linear_bend_thres_);
  s.put(linear_tors_thres_);
  s.put(nextra_bonds_);
  s.put(extra_bonds_,2*nextra_bonds_);
  s.put(radius_scale_factor_);
}

void
IntCoorGen::print(ostream& out) const
{
  out << indent << "IntCoorGen:" << endl << incindent
      << indent << "linear_bends = " << linear_bends_ << endl
      << indent << "linear_lbends = " << linear_lbends_ << endl
      << indent << "linear_tors = " << linear_tors_ << endl
      << indent << "linear_stors = " << linear_stors_ << endl
      << indent << scprintf("linear_bend_threshold = %f\n",linear_bend_thres_)
      << indent << scprintf("linear_tors_threshold = %f\n",linear_tors_thres_)
      << indent << scprintf("radius_scale_factor = %f\n",radius_scale_factor_)
      << indent << "nextra_bonds = " << nextra_bonds_ << endl
      << decindent;
}

static void
find_bonds(Molecule &m, BitArrayLTri &bonds,
           double radius_scale_factor_)
{
  int i, j;
  for(i=0; i < m.natom(); i++) {
    double at_rad_i = m.atominfo()->atomic_radius(m.Z(i));
    SCVector3 ri(m.r(i));

    for(j=0; j < i; j++) {
      double at_rad_j = m.atominfo()->atomic_radius(m.Z(j));
      SCVector3 rj(m.r(j));

      if (ri.dist(rj)
          < radius_scale_factor_*(at_rad_i+at_rad_j))
        bonds.set(i,j);
      }
    }

  // check for groups of atoms bound to nothing
  std::set boundatoms;
  std::set newatoms, nextnewatoms;
  // start out with atom 0
  newatoms.insert(0);
  std::set::iterator iatom;
  int warning_printed = 0;
  while (newatoms.size() > 0) {
    while (newatoms.size() > 0) {
      // newatoms gets merged into boundatoms
      for (iatom=newatoms.begin(); iatom!=newatoms.end(); iatom++) {
        boundatoms.insert(*iatom);
        }
      // set nextnewatoms to atoms bound to boundatoms that are not already
      // in boundatoms
      nextnewatoms.clear();
      for (iatom=newatoms.begin(); iatom!=newatoms.end(); iatom++) {
        int atom = *iatom;
        for (i=0; i& sic)
{
  int i;
  Molecule& m = *molecule_.pointer();

  // let's go through the geometry and find all the close contacts
  // bonds is a lower triangle matrix of 1's and 0's indicating whether
  // there is a bond between atoms i and j

  BitArrayLTri bonds(m.natom(),m.natom());

  for (i=0; in() << " coordinates." << endl;
}

///////////////////////////////////////////////////////////////////////////
// auxillary functions of IntCoorGen

/*
 * the following are translations of functions written by Gregory Humphreys
 * at the NIH
 */

/*
 * for each bonded pair, add an entry to the simple coord list
 */

void
IntCoorGen::add_bonds(const Ref& list, BitArrayLTri& bonds, Molecule& m)
{
  int i,j,ij;
  int labelc=0;
  char label[80];

  for(i=ij=0; i < m.natom(); i++) {
    for(j=0; j <= i; j++,ij++) {
      if(bonds[ij]) {
        labelc++;
        sprintf(label,"s%d",labelc);
        list->add(new Stre(label,j+1,i+1));
        }
      }
    }
  }

/*
 * return 1 if all three atoms are nearly on the same line.
 */

// returns fabs(cos(theta_ijk))
double
IntCoorGen::cos_ijk(Molecule& m, int i, int j, int k)
{
  SCVector3 a, b, c;
  int xyz;
  for (xyz=0; xyz<3; xyz++) {
      a[xyz] = m.r(i,xyz);
      b[xyz] = m.r(j,xyz);
      c[xyz] = m.r(k,xyz);
    }
  SCVector3 ab = a - b;
  SCVector3 cb = c - b;
  return fabs(ab.dot(cb)/(ab.norm()*cb.norm()));
}

void
IntCoorGen::add_bends(const Ref& list, BitArrayLTri& bonds, Molecule& m)
{
  int i,j,k;
  int labelc=0;
  char label[80];

  int n = m.natom();

  double thres = cos(linear_bend_thres_*M_PI/180.0);

  for(i=0; i < n; i++) {
    SCVector3 ri(m.r(i));
    for(j=0; j < n; j++) {
      if(bonds(i,j)) {
        SCVector3 rj(m.r(j));
        for(k=0; k < i; k++) {
          if(bonds(j,k)) {
            SCVector3 rk(m.r(k));
            int is_linear = (cos_ijk(m,i,j,k) >= thres);
            if (linear_bends_ || !is_linear) {
              labelc++;
              sprintf(label,"b%d",labelc);
              list->add(new Bend(label,k+1,j+1,i+1));
              }
            if (linear_lbends_ && is_linear) {
              // find a unit vector roughly perp to the bonds
              SCVector3 u;
              // first try to find another atom, that'll help keep one of
              // the coordinates totally symmetric in some cases
              int most_perp_atom = -1;
              double cos_most_perp = thres;
              for (int l=0; l < n; l++) {
                if (l == i || l == j || l == k) continue;
                double tmp = cos_ijk(m,i,j,l);
                if (tmp < cos_most_perp) {
                  cos_most_perp = tmp;
                  most_perp_atom = l;
                  }
                }
              if (most_perp_atom != -1) {
                SCVector3 rmpa(m.r(most_perp_atom));
                u = rj-rmpa;
                u.normalize();
                }
              else {
                SCVector3 b1, b2;
                b1 = ri-rj;
                b2 = rk-rj;
                u = b1.perp_unit(b2);
                }
              labelc++;
              sprintf(label,"b%d",labelc);
              list->add(new LinIP(label,k+1,j+1,i+1,u));
              labelc++;
              sprintf(label,"b%d",labelc);
              list->add(new LinOP(label,k+1,j+1,i+1,u));
              }
	    }
          }
	}
      }
    }
  }

/*
 * for each pair of bends which share a common bond, add a torsion
 */

/*
 * just look at the heavy-atom skeleton. return true if i is a terminal
 * atom.
 */

int
IntCoorGen::hterminal(Molecule& m, BitArrayLTri& bonds, int i)
{
  int nh=0;
  for (int j=0; j < m.natom(); j++)
    if (bonds(i,j) && m.Z(j) > 1) nh++;
  return (nh==1);
}

void
IntCoorGen::add_tors(const Ref& list, BitArrayLTri& bonds, Molecule& m)
{
  int i,j,k,l;
  int labelc=0;
  char label[80];

  int n = m.natom();

  double thres = cos(linear_tors_thres_*M_PI/180.0);

  for(j=0; j < n; j++) {
    for(k=0; k < j; k++) {
      if(bonds(j,k)) {
        for(i=0; i < n; i++) {
          if(k==i) continue;

         // no hydrogen torsions, ok?
	  if (m.Z(i) == 1 && !hterminal(m,bonds,j)) continue;

          if (bonds(j,i)) {
            int is_linear = 0;
	    if (cos_ijk(m,i,j,k)>=thres) is_linear = 1;

            for (l=0; l < n; l++) {
              if (l==j || l==i) continue;

             // no hydrogen torsions, ok?
	      if (m.Z(l) == 1 && !hterminal(m,bonds,k))
                continue;

              if (bonds(k,l)) {
		if(cos_ijk(m,j,k,l)>=thres) is_linear = 1;

                if (is_linear && linear_stors_) {
                    labelc++;
                    sprintf(label,"st%d",labelc);
                    list->add(new ScaledTors(label,l+1,k+1,j+1,i+1));
                  }
                if (!is_linear || linear_tors_) {
                    labelc++;
                    sprintf(label,"t%d",labelc);
                    list->add(new Tors(label,l+1,k+1,j+1,i+1));
                  }
		}
	      }
	    }
          }
	}
      }
    }
  }

void
IntCoorGen::add_out(const Ref& list, BitArrayLTri& bonds, Molecule& m)
{
  int i,j,k,l;
  int labelc=0;
  char label[80];

  int n = m.natom();

 // first find all tri-coordinate atoms
  for(i=0; i < n; i++) {
    if(bonds.degree(i)!=3) continue;

   // then look for terminal atoms connected to i
    for(j=0; j < n; j++) {
      if(bonds(i,j) && bonds.degree(j)==1) {

        for(k=0; k < n; k++) {
          if(k!=j && bonds(i,k)) {
            for(l=0; l < k; l++) {
              if(l!=j && bonds(i,l)) {
		labelc++;
		sprintf(label,"o%d",labelc);
		list->add(new Out(label,j+1,i+1,l+1,k+1));
		}
	      }
	    }
          }
	}
      }
    }
  }

int
IntCoorGen::nearest_contact(int i, Molecule& m)
{
  double d=-1.0;
  int n=0;

  SCVector3 ri(m.r(i));
  
  for (int j=0; j < m.natom(); j++) {
    SCVector3 rj(m.r(j));
    double td = ri.dist(rj);
    if (j==i)
      continue;
    else if (d < 0 || td < d) {
      d = td;
      n = j;
    }
  }
  
  return n;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
���mpqc-2.3.1/src/lib/chemistry/molecule/coor.h��������������������������������������������������������0000644�0013352�0000144�00000074510�10161342720�020321� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// coor.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_molecule_coor_h
#define _chemistry_molecule_coor_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 

#include 
#include 
#include 

namespace sc {

/** The IntCoor abstract class describes an internal coordinate of a
molecule. */
class IntCoor: public SavableState {
  protected:
    // conversion factors from radians, bohr to the preferred units
    static double bohr_conv;
    static double radian_conv;
    char *label_;
    double value_;
  public:
    IntCoor(StateIn&);
    IntCoor(const IntCoor&);
    /** This constructor takes a string containing a label for the
        internal coordinate.  The string is copied. */
    IntCoor(const char* label = 0);
    /** The KeyVal constructor.
        


        
label
 A label for the coordinate using only to
        identify the coordinate to the user in printouts.  The default is
        no label.

        
value
 A value for the coordinate.  In the way that
        coordinates are usually used, the default is to compute a value
        from the cartesian coordinates in a Molecule object.

        
unit
 The unit in which the value is given.  This
        can be bohr, anstrom, radian, and degree.  The default is bohr for
        lengths and radian for angles.

        
 */
    IntCoor(const Ref&);
    
    virtual ~IntCoor();
    void save_data_state(StateOut&);

    /// Returns the string containing the label for the internal coordinate.
    virtual const char* label() const;
    /// Returns the value of the coordinate in atomic units or radians.
    virtual double value() const;
    /// Sets the value of the coordinate in atomic units or radians.
    virtual void set_value(double);
    /// Returns the value of the coordinate in more familiar units.
    virtual double preferred_value() const;
    /// Returns a string representation of the type of coordinate this is.
    virtual const char* ctype() const = 0;
    /// Print information about the coordinate.
    virtual void print(std::ostream & o=ExEnv::out0()) const;
    virtual void print_details(const Ref &, std::ostream& =ExEnv::out0()) const;
    /** Returns the value of the force constant associated with this
        coordinate. */
    virtual double force_constant(Ref&) = 0;
    /// Recalculate the value of the coordinate.
    virtual void update_value(const Ref&) = 0;
    /// Fill in a row the the B matrix.
    virtual void bmat(const Ref&,RefSCVector&bmat,double coef=1.0) = 0;
    /** Test to see if this internal coordinate is equivalent to that one.
        The definition of equivalence is left up to the individual
        coordinates. */
    virtual int equivalent(Ref&) = 0;
};

/** SumIntCoor is used to construct linear combinations of internal
coordinates.

The following is a sample ParsedKeyVal input for a SumIntCoor object:

  sumintcoor\: (
    coor: [
      \:( atoms = [ 1 2 ] )
      \:( atoms = [ 2 3 ] )
      ]
    coef = [ 1.0 1.0 ]
    )


*/
class SumIntCoor: public IntCoor {
  private:
    std::vector coef_;
    std::vector > coor_;
  public:
    SumIntCoor(StateIn&);
    /** This constructor takes a string containing a label for this
        coordinate. */
    SumIntCoor(const char *);
    /** The KeyVal constructor.
        


        
coor
 A vector of IntCoor objects that define the
        summed coordinates.

        
coef
 A vector of floating point numbers that gives
        the coefficients of the summed coordinates.

        
 */
    SumIntCoor(const Ref&);

    ~SumIntCoor();
    void save_data_state(StateOut&);

    /// Returns the number of coordinates in this linear combination.
    int n();
    /** Add a coordinate to the linear combination.  coef is the
        coefficient for the added coordinate. */
    void add(Ref&,double coef);
    /// This function normalizes all the coefficients.
    void normalize();

    // IntCoor overrides
    /// Returns the value of the coordinate in a.u. and radians.
    double preferred_value() const;
    /// Always returns ``SUM''.
    const char* ctype() const;
    /// Print the individual coordinates in the sum with their coefficients.
    void print_details(const Ref &, std::ostream& =ExEnv::out0()) const;
    /// Returns the weighted sum of the individual force constants.
    double force_constant(Ref&);
    /// Recalculate the value of the coordinate.
    void update_value(const Ref&);
    /// Fill in a row the the B matrix.
    void bmat(const Ref&,RefSCVector&bmat,double coef = 1.0);
    /// Always returns 0.
    int equivalent(Ref&);
};

/** The SetIntCoor class describes a set of internal coordinates.
It can automatically generate these coordinates using a integral coordinate
generator object (see the IntCoorGen class) or the internal
coordinates can be explicity given.

The following is a sample ParsedKeyVal input for
a SetIntCoor object.

  setintcoor: [
    \: (
      coor: [
        \:( atoms = [ 1 2 ] )
        \:( atoms = [ 2 3 ] )
        ]
      coef = [ 1.0 1.0 ]
      )
    \:( atoms = [ 1 2 3 ] )
  ]


*/
class SetIntCoor: public SavableState {
  private:
    std::vector > coor_;
  public:
    SetIntCoor();
    SetIntCoor(StateIn&);
    /** The KeyVal constructor.
        


        
generator
 A IntCoorGen object that will be used to
        generate the internal coordinates.

        
i
 A sequence of integer keywords, all \f$i\f$ for
        \f$0 \leq i < n\f$, can be assigned to IntCoor objects.

        
 */
    SetIntCoor(const Ref&);

    virtual ~SetIntCoor();
    void save_data_state(StateOut&);

    /// Adds an internal coordinate to the set.
    void add(const Ref&);
    /// Adds all the elements of another set to this one.
    void add(const Ref&);
    /// Removes the last coordinate from this set.
    void pop();
    /// Removes all coordinates from the set.
    void clear();
    /// Returns the number of coordinates in the set.
    int n() const;
    /// Returns a reference to the i'th coordinate in the set.
    Ref coor(int i) const;
    /// Compute the B matrix by finite displacements.
    virtual void fd_bmat(const Ref&,RefSCMatrix&);
    /// Compute the B matrix the old-fashioned way.
    virtual void bmat(const Ref&, RefSCMatrix&);
    /** Create an approximate Hessian for this set of coordinates.  This
        Hessian is a symmetric matrix whose i'th diagonal is the force
        constant for the i'th coordinate in the set. */
    virtual void guess_hessian(Ref&,RefSymmSCMatrix&);
    /// Print the coordinates in the set.
    virtual void print_details(const Ref &,std::ostream& =ExEnv::out0()) const;
    /// Recalculate the values of the internal coordinates in the set.
    virtual void update_values(const Ref&);
    /// Copy the values of the internal coordinates to a vector.
    virtual void values_to_vector(const RefSCVector&);
};


// ////////////////////////////////////////////////////////////////////////

class BitArrayLTri;

/** IntCoorGen generates a set of simple internal coordinates
    for a molecule. */
class IntCoorGen: public SavableState
{
  protected:
    Ref molecule_;
    
    int linear_bends_;
    int linear_lbends_;
    int linear_tors_;
    int linear_stors_;
    int nextra_bonds_;
    int *extra_bonds_;
    double linear_bend_thres_;
    double linear_tors_thres_;
    double radius_scale_factor_;

    void init_constants();

    double cos_ijk(Molecule& m, int i, int j, int k);
    int hterminal(Molecule& m, BitArrayLTri& bonds, int i);
    int nearest_contact(int i, Molecule& m);

    void add_bonds(const Ref& list, BitArrayLTri& bonds, Molecule& m);
    void add_bends(const Ref& list, BitArrayLTri& bonds, Molecule& m);
    void add_tors(const Ref& list, BitArrayLTri& bonds, Molecule& m);
    void add_out(const Ref& list, BitArrayLTri& bonds, Molecule& m);
  public:
    /** Create an IntCoorGen given a Molecule and, optionally, extra bonds.
        IntCoorGen keeps a reference to extra and deletes it when the
        destructor is called. */
    IntCoorGen(const Ref&, int nextra=0, int *extra=0);
    /** The KeyVal constructor.
        


        
molecule
 A Molecule object.  There is no default.

        
radius_scale_factor
 If the distance between two
        atoms is less than the radius scale factor times the sum of the
        atoms' atomic radii, then a bond is placed between the two atoms
        for the purpose of finding internal coordinates.  The default is
        1.1.

        
linear_bend_threshold
 A bend angle in degress
        greater than 180 minus this keyword's floating point value is
        considered a linear bend. The default is 1.0.

        
linear_tors_threshold
 The angles formed by atoms
        a-b-c and b-c-d are checked for near linearity.  If an angle in
        degrees is greater than 180 minus this keyword's floating point
        value, then the torsion is classified as a linear torsion. The
        default is 1.0.

        
linear_bend
 Generate BendSimpleCo objects to
        describe linear bends.  The default is false.

        
linear_lbend
 Generate pairs of LinIPSimpleCo and
        LinIPSimpleCo objects to describe linear bends.  The default is
        true.

        
linear_tors
 Generate TorsSimpleCo objects to
        described linear torsions.  The default is false.

        
linear_stors
 Generate ScaledTorsSimpleCo objects
        to described linear torsions.  The default is true.

        
extra_bonds
 This is a vector of atom numbers,
        where elements \f$2 (i-1) + 1\f$ and \f$2 i\f$ specify the atoms
        which are bound in extra bond \f$i\f$.  The extra_bonds keyword
        should only be needed for weakly interacting fragments, otherwise
        all the needed bonds will be found.

        
 */
    IntCoorGen(const Ref&);
    IntCoorGen(StateIn&);

    ~IntCoorGen();

    /// Standard member.
    void save_data_state(StateOut&);

    /// This generates a set of internal coordinates.
    virtual void generate(const Ref&);

    /// Print out information about this.
    virtual void print(std::ostream& out=ExEnv::out0()) const;
};


// ////////////////////////////////////////////////////////////////////////


/** The MolecularCoor abstract class describes the coordinate system used
to describe a molecule.  It is used to convert a molecule's cartesian
coordinates to and from this coordinate system. */
class MolecularCoor: public SavableState
{
  protected:
    Ref molecule_;
    RefSCDimension dnatom3_; // the number of atoms x 3
    Ref matrixkit_; // used to construct matrices

    int debug_;
  public:
    MolecularCoor(Ref&);
    MolecularCoor(StateIn&);
    /** The KeyVal constructor.
        


        
molecule
 A Molecule object.  There is no default.

        
debug
 An integer which, if nonzero, will cause
        extra output.

        
matrixkit
 A SCMatrixKit object.  It is usually
        unnecessary to give this keyword.

        
natom3
 An SCDimension object for the dimension of
        the vector of cartesian coordinates.  It is usually unnecessary to
        give this keyword.

        
 */
    MolecularCoor(const Ref&);

    virtual ~MolecularCoor();

    void save_data_state(StateOut&);

    /** Returns a smart reference to an SCDimension equal to the
        number of atoms in the molecule times 3. */
    RefSCDimension dim_natom3() { return dnatom3_; }

    /// Returns the molecule.
    Ref molecule() const { return molecule_; }

    /// Print the coordinate.
    virtual void print(std::ostream& =ExEnv::out0()) const = 0;
    virtual void print_simples(std::ostream& =ExEnv::out0()) const = 0;

    /** Returns a smart reference to an SCDimension equal to the number of
        coordinates (be they Cartesian, internal, or whatever) that are
        being optimized. */
    virtual RefSCDimension dim() = 0;
    
    /** Given a set of displaced internal coordinates, update the cartesian
        coordinates of the Molecule contained herein.  This function does
        not change the vector ``internal''. */
    int to_cartesian(const RefSCVector&internal);
    virtual int to_cartesian(const Ref&mol,
                             const RefSCVector&internal) = 0;

    /** Fill in the vector ``internal'' with the current internal
        coordinates.  Note that this member will update the values of the
        variable internal coordinates. */
    virtual int to_internal(RefSCVector&internal) = 0;

    /** Convert the internal coordinate gradients in ``internal'' to
        Cartesian coordinates and copy these Cartesian coordinate gradients
        to ``cartesian''. Only the variable internal coordinate gradients
        are transformed. */
    virtual int to_cartesian(RefSCVector&cartesian,RefSCVector&internal) = 0;

    /** Convert the Cartesian coordinate gradients in ``cartesian'' to
        internal coordinates and copy these internal coordinate gradients
        to ``internal''.  Only the variable internal coordinate gradients
        are calculated. */
    virtual int to_internal(RefSCVector&internal,RefSCVector&cartesian) = 0;

    /** Convert the internal coordinate Hessian ``internal'' to Cartesian
        coordinates and copy the result to ``cartesian''.  Only the variable
        internal coordinate force constants are transformed. */
    virtual int to_cartesian(RefSymmSCMatrix&cartesian,
                              RefSymmSCMatrix&internal) =0;

    /** Convert the Cartesian coordinate Hessian ``cartesian'' to internal
        coordinates and copy the result to ``internal''.  Only the variable
        internal coordinate force constants are calculated. */
    virtual int to_internal(RefSymmSCMatrix&internal,
                             RefSymmSCMatrix&cartesian) = 0;

    /** Calculate an approximate hessian and place the result in
        ``hessian''. */
    virtual void guess_hessian(RefSymmSCMatrix&hessian) = 0;

    /** Given an Hessian, return the inverse of that hessian.  For singular
        matrices this should return the generalized inverse. */
    virtual RefSymmSCMatrix inverse_hessian(RefSymmSCMatrix&) = 0;

    /// Returns the number of constrained coordinates.
    virtual int nconstrained();

    /** When this is called, MoleculeCoor may select a new internal
        coordinate system and return a transform to it.  The default action
        is to not change anything and return an IdentityTransform. */
    virtual Ref change_coordinates();

    Ref matrixkit() const { return matrixkit_; }
};


/** The IntMolecularCoor abstract class describes a molecule's coordinates
in terms of internal coordinates. */
class IntMolecularCoor: public MolecularCoor
{
  protected:
    Ref generator_;

    void form_K_matrix(RefSCDimension& dredundant,
                       RefSCDimension& dfixed,
                       RefSCMatrix& K,
                       int*& is_totally_symmetric);

    RefSCDimension dim_; // corresponds to the number of variable coordinates
    RefSCDimension dvc_; // the number of variable + constant coordinates

    Ref variable_; // the variable internal coordinates
    Ref constant_; // the constant internal coordinates
    
    Ref fixed_;
    Ref watched_;
    Ref followed_;

    // these are all of the basic coordinates
    Ref bonds_;
    Ref bends_;
    Ref tors_;
    Ref outs_;
    // these are provided by the user or generated coordinates that
    // could not be assigned to any of the above catagories
    Ref extras_;

    Ref all_;

    // Useful relationships
    // variable_->n() + constant_->n() = 3N-6(5)
    // symm_->n() + asymm_->n() = 3N-6(5)

    int update_bmat_;  // if 1 recompute the b matrix during to_cartesian
    int only_totally_symmetric_; // only coors with tot. symm comp. are varied
    double symmetry_tolerance_; // tol used to find coors with tot. sym. comp.
    double simple_tolerance_; // tol used to see if a simple is included
    double coordinate_tolerance_; // tol used to see if a coor is included
    double cartesian_tolerance_;  // tol used in intco->cart transformation
    double scale_bonds_; // scale factor for bonds
    double scale_bends_; // scale factor for bends
    double scale_tors_;  // scale factor for tors
    double scale_outs_;  // scale factor for outs

    int nextra_bonds_;
    int* extra_bonds_;

    int given_fixed_values_; // if true make molecule have given fixed values

    int decouple_bonds_;
    int decouple_bends_;

    int max_update_steps_;
    double max_update_disp_;

    /** This is called by the constructors of classes derived from
        IntMolecularCoor.  It initialized the lists of simple internal
        coordinates, and then calls the form_coordinates() member. */
    virtual void init();
    /** Allocates memory for the SetIntCoor's used to store the
        simple and internal coordinates. */
    virtual void new_coords();
    /// Reads the KeyVal input.
    virtual void read_keyval(const Ref&);

    // control whether or not to print coordinates when they are formed
    int form_print_simples_;
    int form_print_variable_;
    int form_print_constant_;
    int form_print_molecule_;
  public:
    IntMolecularCoor(StateIn&);
    IntMolecularCoor(Ref&mol);
    /** The KeyVal constructor.
        


        
variable
 Gives a SetIntCoor object that specifies
        the internal coordinates that can be varied. If this is not given,
        the variable coordinates will be generated.

        
followed
 Gives a IntCoor object that specifies a
        coordinate to used as the first coordinate in the variable
        coordinate list.  The remaining coordinates will be automatically
        generated.  The default is no followed coordinate.  This option is
        usually used to set the initial search direction for a transition
        state optimization, where it is used in conjunction with the
        mode_following keyword read by the EFCOpt class.

        
fixed
 Gives a SetIntCoor object that specifies the
        internal coordinates that will be fixed.  The default is no fixed
        coordinates.

        
watched
 Gives a SetIntCoor object that specifies
        internal coordinates that will be printed out whenever the
        coordinates are changed.  The default is none.

        
have_fixed_values
 If true, then values for the
        fixed coordinates must be given in fixed and an attempt will be
        made to displace the initial geometry to the given fixed
        values. The default is false.

        
extra_bonds
 This is only read if the generator
        keyword is not given.  It is a vector of atom numbers, where
        elements \f$(i-1)\times 2 + 1\f$ and \f$i\times 2\f$ specify the
        atoms which are bound in extra bond \f$i\f$.  The extra_bonds
        keyword should only be needed for weakly interacting fragments,
        otherwise all the needed bonds will be found.

        
generator
 Specifies an IntCoorGen object that
        creates simple, redundant internal coordinates. If this keyword is
        not given, then a vector giving extra bonds to be added is read
        from extra_bonds and this is used to create an IntCoorGen object.

        
decouple_bonds
 Automatically generated internal
        coordinates are linear combinations of possibly any mix of simple
        internal coordinates.  If decouple_bonds is true, an attempt will
        be made to form some of the internal coordinates from just stretch
        simple coordinates.  The default is false.

        
decouple_bends
 This is like decouple_bonds except
        it applies to the bend-like coordinates.  The default is false.

        
max_update_disp
 The maximum displacement to be
        used in the displacement to fixed internal coordinates values.
        Larger displacements will be broken into several smaller
        displacements and new coordinates will be formed for each of these
        displacments. This is only used when fixed and have_fixed_values
        are given.  The default is 0.5.

        
max_update_steps
 The maximum number of steps
        permitted to convert internal coordinate displacements to cartesian
        coordinate displacements.  The default is 100.
               
        
update_bmat
 Displacements in internal coordinates
        are converted to a cartesian displacements iteratively.  If there
        are large changes in the cartesian coordinates during conversion,
        then recompute the \f$B\f$ matrix, which is using to do the
        conversion.  The default is false.

        
only_totally_symmetric
 If a simple test reveals
        that an internal coordinate is not totally symmetric, then it will
        not be added to the internal coordinate list.  The default is true.
               
        
simple_tolerance
 The internal coordinates are
        formed as linear combinations of simple, redundant internal
        coordinates.  Coordinates with coefficients smaller then
        simple_tolerance will be omitted. The default is 1.0e-3.

        
cartesian_tolerance
 The tolerance for conversion
        of internal coordinate displacements to cartesian displacements.
        The default is 1.0e-12.
               
        
form:print_simple
 Print the simple internal
        coordinates.  The default is false.
               
        
form:print_variable
 Print the variable internal
        coordinates.  The default is false.
               
        
form:print_constant
 Print the constant internal
        coordinates.  The default is false.
               
        
form:print_molecule
 Print the molecule when
        forming coordinates.  The default is false.
               
        
scale_bonds
 Obsolete.  The default value is 1.0.

        
scale_bends
 Obsolete.  The default value is 1.0.
               
        
scale_tors
 Obsolete.  The default value is 1.0.

        
scale_outs
 Obsolete.  The default value is 1.0.

        
symmetry_tolerance
 Obsolete.  The default is 1.0e-5.

        
coordinate_tolerance
 Obsolete.  The default is 1.0e-7.

        
 */
    IntMolecularCoor(const Ref&);

    virtual ~IntMolecularCoor();
    void save_data_state(StateOut&);
  
    /** Actually form the variable and constant internal coordinates from
        the simple internal coordinates. */
    virtual void form_coordinates(int keep_variable=0) =0;
    
    /** Like to_cartesians(), except all internal coordinates are
        considered, not just the variable ones. */
    virtual int all_to_cartesian(const Ref &,RefSCVector&internal);
    /** Like to_internal(), except all internal coordinates are
        considered, not just the variable ones. */
    virtual int all_to_internal(const Ref &,RefSCVector&internal);

    /** These implement the virtual functions inherited from
        MolecularCoor. */
    virtual RefSCDimension dim();
    virtual int to_cartesian(const Ref &,const RefSCVector&internal);
    virtual int to_internal(RefSCVector&internal);
    virtual int to_cartesian(RefSCVector&cartesian,RefSCVector&internal);
    virtual int to_internal(RefSCVector&internal,RefSCVector&cartesian);
    virtual int to_cartesian(RefSymmSCMatrix&cart,RefSymmSCMatrix&internal);
    virtual int to_internal(RefSymmSCMatrix&internal,RefSymmSCMatrix&cart);
    virtual void print(std::ostream& =ExEnv::out0()) const;
    virtual void print_simples(std::ostream& =ExEnv::out0()) const;
    virtual void print_variable(std::ostream& =ExEnv::out0()) const;
    virtual void print_constant(std::ostream& =ExEnv::out0()) const;
    int nconstrained();
};

// ///////////////////////////////////////////////////////////////////////

/** The SymmMolecularCoor class derives from IntMolecularCoor.  It provides
a unique set of totally symmetric internal coordinates.  Giving an
MolecularEnergy object a coor is usually the best way to optimize a
molecular structure.  However, for some classes of molecules
SymmMolecularCoor doesn't work very well.  For example, enediyne can cause
problems.  In these cases, cartesian coordinates (obtained by not giving
the MolecularEnergy object the coor keyword) might be better or you can
manually specify the coordinates that the SymmMolecularCoor object uses
with the variable keyword (see the IntMolecularCoor class description).  */
class SymmMolecularCoor: public IntMolecularCoor
{
  protected:
    // true if coordinates should be changed during optimization
    int change_coordinates_;
    // true if hessian should be transformed too (should always be true)
    int transform_hessian_;
    // max value for the condition number if coordinates can be changed
    double max_kappa2_;

    void init();
  public:
    SymmMolecularCoor(Ref&mol);
    SymmMolecularCoor(StateIn&);
    /** The KeyVal constructor.
        


        
change_coordinates
 If true, the quality of the
        internal coordinates will be checked periodically and if they are
        beginning to become linearly dependent a new set of internal
        coordinates will be computed.  The default is false.

        
max_kappa2
 A measure of the quality of the
        internal coordinates.  Values of the 2-norm condition,
        \f$\kappa_2\f$, larger than max_kappa2 are considered linearly
        dependent.  The default is 10.0.

        
transform_hessian
 If true, the hessian will be
        transformed every time the internal coordinates are formed.  The
        default is true.

        
 */
    SymmMolecularCoor(const Ref&);

    virtual ~SymmMolecularCoor();
    void save_data_state(StateOut&);

    /** Actually form the variable and constant internal coordinates from
        simple internal coordinates. */
    void form_coordinates(int keep_variable=0);

    /// Form the approximate hessian.
    void guess_hessian(RefSymmSCMatrix&hessian);
    /// Invert the hessian.
    RefSymmSCMatrix inverse_hessian(RefSymmSCMatrix&);

    /** This overrides MoleculeCoor's change_coordinates
        and might transform to a new set of coordinates. */
    Ref change_coordinates();

    void print(std::ostream& =ExEnv::out0()) const;
};

// ///////////////////////////////////////////////////////////////////////

/** The RedundMolecularCoor class provides a redundant set of simple
internal coordinates. */
class RedundMolecularCoor: public IntMolecularCoor
{

  public:
    RedundMolecularCoor(Ref&mol);
    RedundMolecularCoor(StateIn&);
    /// The KeyVal constructor.
    RedundMolecularCoor(const Ref&);

    virtual ~RedundMolecularCoor();
    void save_data_state(StateOut&);

    /** Actually form the variable and constant internal coordinates from
        the simple internal coordinates. */
    void form_coordinates(int keep_variable=0);
    /// Form the approximate hessian.
    void guess_hessian(RefSymmSCMatrix&hessian);
    /// Invert the hessian.
    RefSymmSCMatrix inverse_hessian(RefSymmSCMatrix&);
};

// ///////////////////////////////////////////////////////////////////////

/** The CartMolecularCoor class implements Cartesian coordinates in a way
    suitable for use in geometry optimizations. CartMolecularCoor is a
    SavableState has StateIn and KeyVal constructors. CartMolecularCoor is
    derived from MolecularCoor. */
class CartMolecularCoor: public MolecularCoor
{
  private:
  protected:
    RefSCDimension dim_; // the number of atoms x 3

    /// Initializes the dimensions.
    virtual void init();
  public:
    CartMolecularCoor(Ref&mol);
    CartMolecularCoor(StateIn&);
    /// The KeyVal constructor.
    CartMolecularCoor(const Ref&);

    virtual ~CartMolecularCoor();
  
    void save_data_state(StateOut&);

    /// These implement the virtual functions inherited from MolecularCoor.
    virtual RefSCDimension dim();
    virtual int to_cartesian(const Ref&,const RefSCVector&internal);
    virtual int to_internal(RefSCVector&internal);
    virtual int to_cartesian(RefSCVector&cartesian,RefSCVector&internal);
    virtual int to_internal(RefSCVector&internal,RefSCVector&cartesian);
    virtual int to_cartesian(RefSymmSCMatrix&cart,RefSymmSCMatrix&internal);
    virtual int to_internal(RefSymmSCMatrix&internal,RefSymmSCMatrix&cart);
    virtual void print(std::ostream& =ExEnv::out0()) const;
    virtual void print_simples(std::ostream& =ExEnv::out0()) const;
    void guess_hessian(RefSymmSCMatrix&hessian);
    RefSymmSCMatrix inverse_hessian(RefSymmSCMatrix&);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/molecule/energy.cc0000644001335200001440000005340710245262775021026 0ustar  cljanssusers//
// energy.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

/////////////////////////////////////////////////////////////////
// MolecularEnergy

static ClassDesc MolecularEnergy_cd(
  typeid(MolecularEnergy),"MolecularEnergy",6,"public Function",
  0, 0, 0);

MolecularEnergy::MolecularEnergy(const MolecularEnergy& mole):
  Function(mole)
{
  print_molecule_when_changed_ = mole.print_molecule_when_changed_;
  mc_ = mole.mc_;
  moldim_ = mole.moldim_;
  mol_ = mole.mol_;
  initial_pg_ = new PointGroup(mol_->point_group());
  ckpt_ = mole.ckpt_;
  ckpt_file_ = strdup(mole.ckpt_file_);
  ckpt_freq_ = mole.ckpt_freq_;
}

MolecularEnergy::MolecularEnergy(const Ref&keyval):
  Function(keyval,1.0e-6,1.0e-6,1.0e-4)
{
  // The following code is a solaris workshop 5.0 hack, since it doesn't
  // seem to pass the right arguments in the Function CTOR.  This code can
  // be deleted with other C++ compilers.
  KeyValValuedouble funcaccval(1.0e-6);
  value_.set_desired_accuracy(keyval->doublevalue("value_accuracy",
                                                  funcaccval));
  if (value_.desired_accuracy() < DBL_EPSILON)
    value_.set_desired_accuracy(DBL_EPSILON);
  KeyValValuedouble gradaccval(1.0e-6);
  gradient_.set_desired_accuracy(keyval->doublevalue("gradient_accuracy",
                                                     gradaccval));
  if (gradient_.desired_accuracy() < DBL_EPSILON)
    gradient_.set_desired_accuracy(DBL_EPSILON);
  KeyValValuedouble hessaccval(1.0e-4);
  hessian_.set_desired_accuracy(keyval->doublevalue("hessian_accuracy",
                                                    hessaccval));
  if (hessian_.desired_accuracy() < DBL_EPSILON)
    hessian_.set_desired_accuracy(DBL_EPSILON);
  // end of solaris workshop 5.0 hack

  print_molecule_when_changed_
      = keyval->booleanvalue("print_molecule_when_changed");
  if (keyval->error() != KeyVal::OK) print_molecule_when_changed_ = 1;

  mol_ << keyval->describedclassvalue("molecule");
  if (mol_.null()) {
      throw InputError("missing required input of type Molecule",
                       __FILE__, __LINE__, "molecule", 0,
                       class_desc());
    }

  initial_pg_ = new PointGroup(mol_->point_group());

  hess_ << keyval->describedclassvalue("hessian");

  guesshess_ << keyval->describedclassvalue("guess_hessian");

  moldim_ = new SCDimension(3 * mol_->natom(), "3Natom");

  // the molecule coordinate object needs moldim_
  // so constract a keyval that has it
  Ref assignedkeyval = new AssignedKeyVal;
  Ref dc = moldim_.pointer();
  assignedkeyval->assign("natom3", dc);
  dc = matrixkit();
  assignedkeyval->assign("matrixkit", dc);
  Ref asskeyval(assignedkeyval.pointer());
  Ref aggkeyval = new AggregateKeyVal(asskeyval, keyval);

  // Don't bother with internal coordinates if there is only 1 atom
  if (mol_->natom() > 1) {
      mc_ << aggkeyval->describedclassvalue("coor");
    }

  RefSCDimension dim;
  if (mc_.null()) {
      dim = moldim_;
    }
  else {
      dim = mc_->dim();
    }
  set_dimension(dim);

  ckpt_ = keyval->booleanvalue("checkpoint");
  if (keyval->error() != KeyVal::OK) ckpt_ = false;
  ckpt_file_ = keyval->pcharvalue("checkpoint_file");
  if (keyval->error() != KeyVal::OK) {
    char* filename = SCFormIO::fileext_to_filename(".wfn.ckpt");
    ckpt_file_ = strdup(filename);
    delete[] filename;
  }
  ckpt_freq_ = keyval->intvalue("checkpoint_freq");
  if (keyval->error() != KeyVal::OK) {
    ckpt_freq_ = 1;
  }
  
  do_value(1);
  do_gradient(0);
  do_hessian(0);

  molecule_to_x();
}

MolecularEnergy::~MolecularEnergy()
{
  if (ckpt_file_) free(ckpt_file_);
  ckpt_file_ = 0;
}

MolecularEnergy::MolecularEnergy(StateIn&s):
  SavableState(s),
  Function(s)
{
  mc_ << SavableState::restore_state(s);
  moldim_ << SavableState::restore_state(s);
  mol_ << SavableState::restore_state(s);
  if (s.version(::class_desc()) >= 2)
      s.get(print_molecule_when_changed_);
  else print_molecule_when_changed_ = 1;
  if (s.version(::class_desc()) >= 3) {
      hess_ << SavableState::restore_state(s);
      guesshess_ << SavableState::restore_state(s);
    }
  if (s.version(::class_desc()) >= 4)
      initial_pg_ << SavableState::restore_state(s);
  else initial_pg_ = new PointGroup(mol_->point_group());
  if (s.version(::class_desc()) >= 5) {
    int ckpt; s.get(ckpt); ckpt_ = (bool)ckpt;
    s.getstring(ckpt_file_);
  }
  else {
    ckpt_ = false;
    char* filename = SCFormIO::fileext_to_filename(".wfn.ckpt");
    ckpt_file_ = strdup(filename);
    delete[] filename;
  }
  if (s.version(::class_desc()) >= 6)
    s.get(ckpt_freq_);
  else
    ckpt_freq_ = 1;
}

MolecularEnergy&
MolecularEnergy::operator=(const MolecularEnergy& mole)
{
  Function::operator=(mole);
  mc_ = mole.mc_;
  moldim_ = mole.moldim_;
  mol_ = mole.mol_;
  print_molecule_when_changed_ = mole.print_molecule_when_changed_;
  initial_pg_ = new PointGroup(mole.initial_pg_);
  return *this;
}

void
MolecularEnergy::save_data_state(StateOut&s)
{
  Function::save_data_state(s);
  SavableState::save_state(mc_.pointer(),s);
  SavableState::save_state(moldim_.pointer(),s);
  SavableState::save_state(mol_.pointer(),s);
  s.put(print_molecule_when_changed_);
  SavableState::save_state(hess_.pointer(),s);
  SavableState::save_state(guesshess_.pointer(),s);
  SavableState::save_state(initial_pg_.pointer(),s);
  s.put((int)ckpt_);
  s.putstring(ckpt_file_);
  s.put(ckpt_freq_);
}

void
MolecularEnergy::set_checkpoint()
{
  ckpt_ = true;
}

void
MolecularEnergy::set_checkpoint_file(const char *path)
{
  if (ckpt_file_) free(ckpt_file_);
  if (path) {
    ckpt_file_ = strdup(path);
  } else
    ckpt_file_ = 0;
}

void
MolecularEnergy::set_checkpoint_freq(int freq)
{
  if (freq >= 1)
    ckpt_freq_ = freq;
  else
    throw std::runtime_error("MolecularEnergy::set_checkpoint_freq() -- invalid checkpointing frequency");
}

bool
MolecularEnergy::if_to_checkpoint() const
{
  return ckpt_;
}

const char*
MolecularEnergy::checkpoint_file() const
{
  return strdup(ckpt_file_);
}

int
MolecularEnergy::checkpoint_freq() const
{
  return ckpt_freq_;
}

void
MolecularEnergy::failure(const char * msg)
{
  throw SCException(msg, __FILE__, __LINE__, class_desc());
}

void
MolecularEnergy::set_energy(double e)
{
  set_value(e);
}

double
MolecularEnergy::energy()
{
  return value();
}

void
MolecularEnergy::set_gradient(RefSCVector&g)
{
  cartesian_gradient_ = g.copy();
  if (mc_.null()) {
    Function::set_gradient(g);
  } else {
    RefSCVector grad(dimension(), matrixkit());
    mc_->to_internal(grad,g);
    Function::set_gradient(grad);
  }
}

void
MolecularEnergy::set_hessian(RefSymmSCMatrix&h)
{
  cartesian_hessian_ = h.copy();
  if (mc_.null()) {
    Function::set_hessian(h);
  } else {
    RefSymmSCMatrix hess(dimension(), matrixkit());
    mc_->to_internal(hess,h);
    Function::set_hessian(hess);
  }
}

void
MolecularEnergy::x_to_molecule()
{
  RefSCVector x = get_x_no_copy();

  if (mc_.null()) {
    int c = 0;
    
    for (int i=0; inatom(); i++) {
      mol_->r(i,0) = x(c); c++;
      mol_->r(i,1) = x(c); c++;
      mol_->r(i,2) = x(c); c++;
    }
  } else {
    mc_->to_cartesian(get_x_no_copy());
  }
  mol_->cleanup_molecule(0.000001);
}

void
MolecularEnergy::molecule_to_x()
{
  if (mc_.null()) {
    RefSCVector cartesian(moldim(),matrixkit());
    int c = 0;
    for (int i=0; i < mol_->natom(); i++) {
      cartesian(c) = mol_->r(i,0); c++;
      cartesian(c) = mol_->r(i,1); c++;
      cartesian(c) = mol_->r(i,2); c++;
    }
    Function::set_x(cartesian);
  } else {
    mc_->to_internal(get_x_reference());
  }
}

void
MolecularEnergy::set_x(const RefSCVector&v)
{
  Function::set_x(v);
  x_to_molecule();
  if (print_molecule_when_changed_) {
      ExEnv::out0() << endl << indent << class_name()
           << ": changing atomic coordinates:" << endl;
      molecule()->print();
    }
}

RefSCVector
MolecularEnergy::get_cartesian_x()
{
  RefSCVector cartesian(moldim(),matrixkit());
  int c = 0;
  for (int i=0; i < mol_->natom(); i++) {
      cartesian(c) = mol_->r(i,0); c++;
      cartesian(c) = mol_->r(i,1); c++;
      cartesian(c) = mol_->r(i,2); c++;
    }
  return cartesian;
}

RefSCVector
MolecularEnergy::get_cartesian_gradient()
{
  gradient();
  if (cartesian_gradient_.null()) {
      throw ProgrammingError("get_cartesian_gradient(): not available",
                             __FILE__, __LINE__, class_desc());
    }
  return cartesian_gradient_;
}

RefSymmSCMatrix
MolecularEnergy::get_cartesian_hessian()
{
  hessian();
  if (cartesian_hessian_.null()) {
      throw ProgrammingError("get_cartesian_hessian(): not available",
                             __FILE__, __LINE__, class_desc());
    }
  return cartesian_hessian_;
}

RefSCDimension
MolecularEnergy::moldim() const
{
  return moldim_;
}

Ref
MolecularEnergy::molecule() const
{
  return mol_;
}

void
MolecularEnergy::guess_hessian(RefSymmSCMatrix&hessian)
{
  if (guesshess_.nonnull()) {
      int nullmole = (guesshess_->energy() == 0);
      this->reference();
      if (nullmole) guesshess_->set_energy(this);
      RefSymmSCMatrix xhess = guesshess_->cartesian_hessian();
      if (nullmole) guesshess_->set_energy(0);
      this->dereference();
      if (mc_.nonnull()) {
          mc_->to_internal(hessian, xhess);
        }
      else {
          hessian.assign(xhess);
        }
    }
  else if (mc_.nonnull()) {
      mc_->guess_hessian(hessian);
    }
  else {
      Function::guess_hessian(hessian);
    }
}

RefSymmSCMatrix
MolecularEnergy::inverse_hessian(RefSymmSCMatrix&hessian)
{
  if (mc_.nonnull()) {
      return mc_->inverse_hessian(hessian);
    }
  else {
      return Function::inverse_hessian(hessian);
    }
}

RefSymmSCMatrix
MolecularEnergy::hessian()
{
  if (hess_.null()) return hessian_.result();

  if (hessian_.computed()) return hessian_.result();

  int nullmole = (hess_->energy() == 0);
  this->reference();
  if (nullmole) hess_->set_energy(this);
  RefSymmSCMatrix xhess = hess_->cartesian_hessian();
  if (nullmole) hess_->set_energy(0);
  this->dereference();
  set_hessian(xhess);
  return hessian_.result();
}

int
MolecularEnergy::hessian_implemented() const
{
  return hess_.nonnull();
}

void
MolecularEnergy::symmetry_changed()
{
  obsolete();
}

Ref
MolecularEnergy::change_coordinates()
{
  if (!mc_) return 0;
  Ref t = mc_->change_coordinates();
  do_change_coordinates(t);
  return t;
}

void
MolecularEnergy::print_natom_3(const RefSCVector &v,
                               const char *title, ostream&o) const
{
  int precision = 10;
  int lwidth = precision + 4;
  int n = v.n()/3;
  if (title) {
    o << indent << title << endl;
    o << incindent;
  }
  for (int i=0,ii=0; iatom_symbol(i));
    o << indent
      << scprintf("%4d %3s",
                  i+1,symbol.c_str());
    for (int j=0; j<3; j++,ii++) {
      o << scprintf(" % *.*f", lwidth,precision,double(v(ii)));
    }
    o << endl;
  }
  if (title) {
    o << decindent;
  }
  o.flush();
}

void
MolecularEnergy::print_natom_3(double **vn3,
                               const char *title, ostream&o) const
{
  int precision = 10;
  int lwidth = precision + 4;
  int n = molecule()->natom();
  if (title) {
    o << indent << title << endl;
    o << incindent;
  }
  for (int i=0; iatom_symbol(i));
    o << indent
      << scprintf("%4d %3s",
                  i+1,symbol.c_str());
    for (int j=0; j<3; j++) {
      o << scprintf(" % *.*f", lwidth,precision,double(vn3[i][j]));
    }
    o << endl;
  }
  if (title) {
    o << decindent;
  }
  o.flush();
}

void
MolecularEnergy::print_natom_3(double *vn3,
                               const char *title, ostream&o) const
{
  int precision = 10;
  int lwidth = precision + 4;
  int n = molecule()->natom();
  if (title) {
    o << indent << title << endl;
    o << incindent;
  }
  for (int i=0; iatom_symbol(i));
    o << indent
      << scprintf("%4d %3s",
                  i+1,symbol.c_str());
    for (int j=0; j<3; j++) {
      o << scprintf(" % *.*f", lwidth,precision,double(vn3[3*i+j]));
    }
    o << endl;
  }
  if (title) {
    o << decindent;
  }
  o.flush();
}

void
MolecularEnergy::print(ostream&o) const
{
  Function::print(o);
  if (mc_.nonnull()) {
      o << indent << "Molecular Coordinates:\n" << incindent;
      mc_->print(o);
      o << decindent;
    }
  else {
      o << indent << "Molecule:\n" << incindent;
      mol_->print(o);
      o << decindent << endl;
    }
}

/////////////////////////////////////////////////////////////////
// SumMolecularEnergy

static ClassDesc SumMolecularEnergy_cd(
  typeid(SumMolecularEnergy),"SumMolecularEnergy",1,"public MolecularEnergy",
  0, create, create);

SumMolecularEnergy::SumMolecularEnergy(const Ref &keyval):
  MolecularEnergy(keyval)
{
  n_ = keyval->count("mole");
  mole_ = new Ref[n_];
  coef_ = new double[n_];
  for (int i=0; idescribedclassvalue("mole",i);
      coef_[i] = keyval->intvalue("coef",i);
      if (mole_[i].null()) {
          throw InputError("a mole is null",
                           __FILE__, __LINE__, "mole", 0, class_desc());
        }
      else if (mole_[i]->molecule()->natom() != molecule()->natom()) {
          throw InputError("a mole has the wrong number of atoms",
                           __FILE__, __LINE__, "mole", 0, class_desc());
        }
    }
}

SumMolecularEnergy::SumMolecularEnergy(StateIn&s):
  MolecularEnergy(s)
{
  s.get(n_);
  coef_ = new double[n_];
  mole_ = new Ref[n_];
  s.get_array_double(coef_,n_);
  for (int i=0; ivalue_implemented()) return 0;
    }
  return 1;
}

int
SumMolecularEnergy::gradient_implemented() const
{
  for (int i=0; igradient_implemented()) return 0;
    }
  return 1;
}

int
SumMolecularEnergy::hessian_implemented() const
{
  for (int i=0; ihessian_implemented()) return 0;
    }
  return 1;
}

void
SumMolecularEnergy::set_x(const RefSCVector&v)
{
  MolecularEnergy::set_x(v);
  for (int i=0; iset_x(v);
    }
}

void
SumMolecularEnergy::compute()
{
  int i;

  int *old_do_value = new int[n_];
  int *old_do_gradient = new int[n_];
  int *old_do_hessian = new int[n_];

  for (i=0; ido_value(value_.compute());
  for (i=0; ido_gradient(gradient_.compute());
  for (i=0; ido_hessian(hessian_.compute());

  ExEnv::out0() << indent
       << "SumMolecularEnergy: compute" << endl;

  ExEnv::out0() << incindent;

  if (value_needed()) {
      double val = 0.0;
      for (i=0; ivalue();
        }
      ExEnv::out0() << endl << indent
           << "SumMolecularEnergy =" << endl;
      for (i=0; ivalue())
               << endl;
        }
      ExEnv::out0() << indent
           << scprintf("  = % 16.12f", val) << endl;
      set_energy(val);
    }
  if (gradient_needed()) {
      RefSCVector gradientvec = matrixkit()->vector(moldim());
      gradientvec->assign(0.0);
      for (i=0; igradient());
      set_gradient(gradientvec);
    }
  if (hessian_needed()) {
      RefSymmSCMatrix hessianmat = matrixkit()->symmmatrix(moldim());
      hessianmat->assign(0.0);
      for (i=0; ihessian());
      set_hessian(hessianmat);
    }

  ExEnv::out0() << decindent;

  for (i=0; ido_value(old_do_value[i]);
  for (i=0; ido_gradient(old_do_gradient[i]);
  for (i=0; ido_hessian(old_do_hessian[i]);

  delete[] old_do_value;
  delete[] old_do_gradient;
  delete[] old_do_hessian;
}

/////////////////////////////////////////////////////////////////
// MolEnergyConvergence

static ClassDesc MolEnergyConvergence_cd(
  typeid(MolEnergyConvergence),"MolEnergyConvergence",3,"public Convergence",
  0, create, create);

MolEnergyConvergence::MolEnergyConvergence()
{
  set_defaults();
}

MolEnergyConvergence::MolEnergyConvergence(StateIn&s):
  SavableState(s),
  Convergence(s)
{
  if (s.version(::class_desc()) >= 2)
      s.get(cartesian_);
  if (s.version(::class_desc()) >= 3)
      mole_ << SavableState::restore_state(s);
}

MolEnergyConvergence::MolEnergyConvergence(const Ref&keyval)
{
  mole_ << keyval->describedclassvalue("energy");
  if (mole_.null()) {
      throw InputError("required keyword missing",
                       __FILE__, __LINE__, "energy", 0,
                       class_desc());
    }

  cartesian_ = keyval->booleanvalue("cartesian");
  if (keyval->error() != KeyVal::OK) cartesian_ = 1;

  use_max_disp_ = keyval->exists("max_disp");
  use_max_grad_ = keyval->exists("max_grad");
  use_rms_disp_ = keyval->exists("rms_disp");
  use_rms_grad_ = keyval->exists("rms_grad");
  use_graddisp_ = keyval->exists("graddisp");
  if (use_max_disp_) max_disp_ = keyval->doublevalue("max_disp");
  if (use_max_grad_) max_grad_ = keyval->doublevalue("max_grad");
  if (use_rms_disp_) rms_disp_ = keyval->doublevalue("rms_disp");
  if (use_rms_grad_) rms_grad_ = keyval->doublevalue("rms_grad");
  if (use_graddisp_) graddisp_ = keyval->doublevalue("graddisp");

  if (!use_max_disp_ && !use_max_grad_
      && !use_rms_disp_ && !use_rms_grad_
      && !use_graddisp_) {
      set_defaults();
    }
}

MolEnergyConvergence::~MolEnergyConvergence()
{
}

void
MolEnergyConvergence::save_data_state(StateOut&s)
{
  Convergence::save_data_state(s);
  s.put(cartesian_);
  SavableState::save_state(mole_.pointer(),s);
}

void
MolEnergyConvergence::set_defaults()
{
  use_max_disp_ = 1;
  use_max_grad_ = 1;
  use_rms_disp_ = 0;
  use_rms_grad_ = 0;
  use_graddisp_ = 1;
  max_disp_ = 1.0e-4;
  max_grad_ = 1.0e-4;
  graddisp_ = 1.0e-4;
}

void
MolEnergyConvergence::get_x(const Ref &f)
{
  Ref m; m << f;
  if (cartesian_ && m.nonnull() && m->molecularcoor().nonnull()) {
      x_ = m->get_cartesian_x();
    }
  else {
      x_ = f->get_x();
    }
}


void
MolEnergyConvergence::set_nextx(const RefSCVector& x)
{
  if (cartesian_ && mole_.nonnull() && mole_->molecularcoor().nonnull()) {
      Ref mol = new Molecule(*(mole_->molecule().pointer()));
      mole_->molecularcoor()->to_cartesian(mol, x);
      nextx_ = mole_->matrixkit()->vector(mole_->moldim());
      int c = 0;
      for (int i=0; i < mol->natom(); i++) {
          nextx_(c) = mol->r(i,0); c++;
          nextx_(c) = mol->r(i,1); c++;
          nextx_(c) = mol->r(i,2); c++;
        }
    }
  else if (mole_.null()) {
      // this only happens after restoring state from old versions
      // of MolEnergyConvergence
      nextx_ = 0;
    }
  else {
      nextx_ = x.copy();
    }
}

void
MolEnergyConvergence::get_grad(const Ref &f)
{
  Ref m; m << f;
  if (cartesian_ && m.nonnull() && m->molecularcoor().nonnull()) {
      RefSCVector cartesian_grad = m->get_cartesian_gradient()->copy();
      if (m->molecularcoor()->nconstrained()) {
          // convert the gradient to internal coordinates and back
          // this will project out the fixed coordinates
          RefSCVector internal_grad(m->dimension(), m->matrixkit());
          m->molecularcoor()->to_internal(internal_grad,cartesian_grad);
          m->molecularcoor()->to_cartesian(cartesian_grad,internal_grad);
        }
      grad_ = cartesian_grad;
    }
  else {
      grad_ = f->gradient();
    }
}

int
MolEnergyConvergence::converged()
{
  return Convergence::converged();
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/molecule/energy.h������������������������������������������������������0000644�0013352�0000144�00000022370�10406651362�020654� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// energy.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_molecule_energy_h
#define _chemistry_molecule_energy_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

#include 
#include 
#include 
#include 
#include 

namespace sc {

/** The MolecularEnergy abstract class inherits from the Function class.
It computes the energy of the molecule as a function of the geometry.  The
coordinate system used can be either internal or cartesian.  */
class MolecularEnergy: public Function {
  private:
    RefSCDimension moldim_; // the number of cartesian variables
    Ref mc_;
    Ref mol_;
    Ref hess_;
    Ref guesshess_;

    RefSCVector cartesian_gradient_;
    RefSymmSCMatrix cartesian_hessian_;

    /// Whether to do intermediate checkpointing of this object
    bool ckpt_;
    /// Name of the file into which to checkpoint this object
    char *ckpt_file_;
    /// How often this object should be checkpointed (only matters in iterative methods)
    int ckpt_freq_;
    
  protected:
    Ref initial_pg_;

    void failure(const char *);

    /// This is just a wrapper around set_value().
    virtual void set_energy(double);

    /** These are passed gradients and hessian in cartesian coordinates.
        The gradient and hessian in internal coordinates are computed. */
    virtual void set_gradient(RefSCVector&);
    virtual void set_hessian(RefSymmSCMatrix&);

    void x_to_molecule();
    void molecule_to_x();

    int print_molecule_when_changed_;
  public:
    MolecularEnergy(const MolecularEnergy&);
    /** The KeyVal constructor.
        


        
molecule
 A Molecule object.  There is no default.

        
coor
 A MolecularCoor object that describes the
        coordinates.  If this is not given cartesian coordinates will be
        used.  For convenience, two keywords needed by the MolecularCoor
        object are automatically provided: natom3 and matrixkit.

        
value_accuracy
 Sets the accuracy to which values
        are computed.  The default is 1.0e-6 atomic units.

        
gradient_accuracy
 Sets the accuracy to which
        gradients are computed.  The default is 1.0e-6 atomic units.

        
hessian_accuracy
 Sets the accuracy to which
        hessians are computed.  The default is 1.0e-4 atomic units.

        
hessian
Specifies a MolecularHessian object that is
        used to compute the hessian.  If this MolecularEnergy
        specialization does not provide a hessian of its own, and a hessian
        is needed, then this keyword must be specified.

        
guess_hessian
Specifies a MolecularHessian object
        that is used to compute a guess hessian.  Guess hessians are used
        to improve the rate of convergence of optimizations.  If this
        keyword is not specified, and a MolecularCoor object is given by
        coor, then the guess hessian is obtained from the
        MolecularCoor object.  If neither this nor coor are given,
        then Function::guess_hessian is used, which returns a unit matrix.

        
print_molecule_when_changed
 If true, then whenever
        the molecule's coordinates are updated they will be printed.  The
        default is true.

	
checkpoint
 If true, then this object will be
	checkpointed during its evaluation. Not all implementations
	of MolecularEnergy support checkpointing.
	The default is false.

	
checkpoint_file
 Specifies the name of the file
	into which this object will be checkpointed. Default is
	".ckpt", where "" is the name of the input
	file without ".in".

	
checkpoint_freq
 Specifies how often this object to
	be checkpointed. Only matters for objects which are computed
	iteratively. Default is 1.
	
 */
    MolecularEnergy(const Ref&);
    MolecularEnergy(StateIn&);
    ~MolecularEnergy();

    void save_data_state(StateOut&);

    /// Set up checkpointing
    void set_checkpoint();
    void set_checkpoint_file(const char*);
    void set_checkpoint_freq(int freq);
    /// Check if need to checkpoint
    bool if_to_checkpoint() const;
    const char* checkpoint_file() const;
    int checkpoint_freq() const;
    
    MolecularEnergy & operator=(const MolecularEnergy&);
    
    /// A wrapper around value();
    virtual double energy();

    virtual Ref molecule() const;
    virtual RefSCDimension moldim() const;
    
    void guess_hessian(RefSymmSCMatrix&);
    RefSymmSCMatrix inverse_hessian(RefSymmSCMatrix&);

    /** If a molecule hessian object is given, it will be used to provide a
        hessian. */
    RefSymmSCMatrix hessian();
    int hessian_implemented() const;

    void set_x(const RefSCVector&);

    /// Return the cartesian coordinates.
    RefSCVector get_cartesian_x();
    /// Return the cartesian gradient.
    RefSCVector get_cartesian_gradient();
    /// Return the cartesian hessian.
    RefSymmSCMatrix get_cartesian_hessian();

    Ref molecularcoor() { return mc_; }

    /** Call this if you have changed the molecular symmetry of the
        molecule contained by this MolecularEnergy. */
    virtual void symmetry_changed();

    Ref change_coordinates();
    
    /// Nicely print n x 3 data that are stored in a vector.
    void print_natom_3(const RefSCVector &,
                       const char *t=0, std::ostream&o=ExEnv::out0()) const;
    void print_natom_3(double **, const char *t=0, std::ostream&o=ExEnv::out0()) const;
    void print_natom_3(double *, const char *t=0, std::ostream&o=ExEnv::out0()) const;

    virtual void print(std::ostream& = ExEnv::out0()) const;
};


class SumMolecularEnergy: public MolecularEnergy {
  protected:
    int n_;
    Ref *mole_;
    double *coef_;
    void compute();
  public:
    SumMolecularEnergy(const Ref &);
    SumMolecularEnergy(StateIn&);
    ~SumMolecularEnergy();

    void save_data_state(StateOut&);

    int value_implemented() const;
    int gradient_implemented() const;
    int hessian_implemented() const;

    void set_x(const RefSCVector&);
};


/* The MolEnergyConvergence class derives from the Convergence class.  The
MolEnergyConvergence class allows the user to request that cartesian
coordinates be used in evaluating the convergence criteria.  This is
useful, since the internal coordinates can be somewhat arbitary.  If the
optimization is constrained, then the fixed internal coordinates will be
projected out of the cartesian gradients.  The input is similar to that for
Convergence class with the exception that giving none of the convergence
criteria keywords is the same as providing the following input to the
KeyVal constructor:


  conv: (
    max_disp = 1.0e-4
    max_grad = 1.0e-4
    graddisp = 1.0e-4
  )



For MolEnergyConverence to work, the Function object given to the Optimizer
object must derive from MolecularEnergy.
*/
class MolEnergyConvergence: public Convergence {
  protected:
    Ref mole_;
    int cartesian_;

    void set_defaults();
  public:
    // Standard constructors and destructor.
    MolEnergyConvergence();
    MolEnergyConvergence(StateIn&);
    /** The KeyVal constructor.

        In addition to the keywords read by Convergence, the following
        keywords are examined:

        


        
energy
 The MolecularEnergy object.  This is
        required.

        
cartesian
 If true, cartesian displacements and
        gradients will be compared to the convergence criteria.  The
        default is true.

        


     */
    MolEnergyConvergence(const Ref&);
    virtual ~MolEnergyConvergence();

    void save_data_state(StateOut&);

    // Set the current gradient and position information.  These
    //will possibly grab the cartesian infomation if we have a
    //MolecularEnergy.
    void get_grad(const Ref &);
    void get_x(const Ref &);
    void set_nextx(const RefSCVector &);

    // Return nonzero if the optimization has converged.
    int converged();
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/molecule/fdhess.cc0000644001335200001440000004037210245262775021006 0ustar  cljanssusers//
// fdhess.cc
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

#define DEFAULT_CHECKPOINT  1
#define DEFAULT_RESTART     1

/////////////////////////////////////////////////////////////////
// FinDispMolecularHessian

static ClassDesc FinDispMolecularHessian_cd(
  typeid(FinDispMolecularHessian),"FinDispMolecularHessian",1,"public MolecularHessian",
  0, create, create);

FinDispMolecularHessian::FinDispMolecularHessian(const Ref &e):
  mole_(e)
{
  only_totally_symmetric_ = 0;
  eliminate_cubic_terms_ = 1;
  do_null_displacement_ = 1;
  disp_ = 1.0e-2;
  ndisp_ = 0;
  debug_ = 0;
  gradients_ = 0;
  accuracy_ = disp_/1000;
  restart_ = DEFAULT_RESTART;
  checkpoint_ = DEFAULT_CHECKPOINT;
  checkpoint_file_ = 0;
  restart_file_ = 0;
  checkpoint_file_ = SCFormIO::fileext_to_filename(".ckpt.hess");
  restart_file_ = SCFormIO::fileext_to_filename(".ckpt.hess");
}

FinDispMolecularHessian::FinDispMolecularHessian(const Ref&keyval):
  MolecularHessian(keyval)
{
  mole_ << keyval->describedclassvalue("energy");

  debug_ = keyval->booleanvalue("debug");

  displacement_point_group_ << keyval->describedclassvalue("point_group");

  disp_ = keyval->doublevalue("displacement",KeyValValuedouble(1.0e-2));

  KeyValValueboolean def_restart(DEFAULT_RESTART);
  KeyValValueboolean def_checkpoint(DEFAULT_CHECKPOINT);
  KeyValValueboolean truevalue(1);
  KeyValValueboolean falsevalue(0);

  restart_ = keyval->booleanvalue("restart", def_restart);
  char *def_file = SCFormIO::fileext_to_filename(".ckpt.hess");
  KeyValValueString def_restart_file(def_file,KeyValValueString::Steal);
  restart_file_ = keyval->pcharvalue("restart_file", def_restart_file);
  checkpoint_ = keyval->booleanvalue("checkpoint", def_checkpoint);
  checkpoint_file_ = keyval->pcharvalue("checkpoint_file", def_restart_file);
  only_totally_symmetric_ = keyval->booleanvalue("only_totally_symmetric",
                                                 falsevalue);
  eliminate_cubic_terms_ = keyval->booleanvalue("eliminate_cubic_terms",
                                                truevalue);

  do_null_displacement_ = keyval->booleanvalue("do_null_displacement",
                                               truevalue);

  accuracy_ = keyval->doublevalue("gradient_accuracy",
                                  KeyValValuedouble(disp_/1000));

  gradients_ = 0;
  ndisp_ = 0;
}

FinDispMolecularHessian::FinDispMolecularHessian(StateIn&s):
  SavableState(s),
  MolecularHessian(s)
{
  mole_ << SavableState::restore_state(s);
  s.get(checkpoint_);
  s.get(debug_);
  s.get(accuracy_);
  s.getstring(checkpoint_file_);
  s.getstring(restart_file_);

  gradients_ = 0;
  restore_displacements(s);
}

FinDispMolecularHessian::~FinDispMolecularHessian()
{
  delete[] gradients_;
  delete[] checkpoint_file_;
  delete[] restart_file_;
}

void
FinDispMolecularHessian::save_data_state(StateOut&s)
{
  MolecularHessian::save_data_state(s);

  SavableState::save_state(mole_.pointer(),s);
  s.put(checkpoint_);
  s.put(debug_);
  s.put(accuracy_);
  s.putstring(checkpoint_file_);
  s.putstring(restart_file_);

  checkpoint_displacements(s);
}

void
FinDispMolecularHessian::init()
{
  if (mole_.null()) return;

  mol_ = mole_->molecule();

  if (displacement_point_group_.null()) {
    displacement_point_group_
      = new PointGroup(*mol_->point_group().pointer());
    }

  nirrep_ = displacement_point_group_->char_table().nirrep();

  original_point_group_ = mol_->point_group();
  original_geometry_ = matrixkit()->vector(d3natom());

  int i, coor;
  for (i=0, coor=0; inatom(); i++) {
      for (int j=0; j<3; j++, coor++) {
          original_geometry_(coor) = mol_->r(i,j);
        }
    }

  ndisp_ = 0;
  symbasis_ = cartesian_to_symmetry(mol_,
                                      displacement_point_group_,
                                      matrixkit());
  delete[] gradients_;
  gradients_ = new RefSCVector[ndisplace()];
}

void
FinDispMolecularHessian::set_energy(const Ref &energy)
{
  mole_ = energy;
}

MolecularEnergy*
FinDispMolecularHessian::energy() const
{
  return mole_.pointer();
}

void
FinDispMolecularHessian::restart()
{
  int statresult, statsize;
  Ref grp = MessageGrp::get_default_messagegrp();
  if (grp->me() == 0) {
    struct stat sb;
    statresult = stat(restart_file_,&sb);
    statsize = (statresult==0) ? sb.st_size : 0;
    }
  grp->bcast(statsize);
  if (statsize) {
    BcastStateInBin si(grp,restart_file_);
    restore_displacements(si);
    mol_ = mole_->molecule();

    if (ndisplacements_done() >= ndisplace()) {
        restart_=0;
        return;
      }
    }

  if (ndisp_) {
    int irrep, index;
    double coef;
    get_disp(ndisplacements_done(), irrep, index, coef);
    if (irrep != 0 && index != 0) {
        displace(ndisplacements_done());
        mole_->symmetry_changed();
      }
    }
  else {
    init();
    }
  restart_ = 0;
}

void
FinDispMolecularHessian::restore_displacements(StateIn& s)
{
  int i;
  displacement_point_group_ << SavableState::restore_state(s);
  original_point_group_ << SavableState::restore_state(s);
  original_geometry_ = matrixkit()->vector(d3natom());
  original_geometry_.restore(s);

  s.get(disp_);
  s.get(ndisp_);
  s.get(nirrep_);
  s.get(only_totally_symmetric_);
  s.get(eliminate_cubic_terms_);
  s.get(do_null_displacement_);

  if (ndisp_) {
    RefSCDimension symrow, symcol;
    symrow << SavableState::restore_state(s);
    symcol << SavableState::restore_state(s);
    Ref symkit = new BlockedSCMatrixKit(matrixkit());
    symbasis_ = symkit->matrix(symrow,symcol);
    symbasis_.restore(s);

    delete[] gradients_;
    gradients_ = new RefSCVector[ndisplace()];
    for (i=0; i < ndisp_; i++) {
      int ndisp;
      s.get(ndisp);
      RefSCDimension ddisp = new SCDimension(ndisp);
      gradients_[i] = matrixkit()->vector(ddisp);
      gradients_[i].restore(s);
      }
    }
}

void
FinDispMolecularHessian::checkpoint_displacements(StateOut& s)
{
  int i;
  SavableState::save_state(displacement_point_group_.pointer(),s);
  SavableState::save_state(original_point_group_.pointer(),s);
  original_geometry_.save(s);

  s.put(disp_);
  s.put(ndisp_);
  s.put(nirrep_);
  s.put(only_totally_symmetric_);
  s.put(eliminate_cubic_terms_);
  s.put(do_null_displacement_);

  if (ndisp_) {
    SavableState::save_state(symbasis_.rowdim().pointer(),s);
    SavableState::save_state(symbasis_.coldim().pointer(),s);
    symbasis_.save(s);

    for (i=0; i < ndisp_; i++) {
      s.put(gradients_[i].n());
      gradients_[i].save(s);
      }
    }
}

RefSCMatrix
FinDispMolecularHessian::displacements(int irrep) const
{
  BlockedSCMatrix *bsymbasis = dynamic_cast(symbasis_.pointer());
  RefSCMatrix block = bsymbasis->block(irrep);
  if (block.null() || (only_totally_symmetric_ && irrep > 0)) {
    RefSCDimension zero = new SCDimension(0);
    block = matrixkit()->matrix(zero,zero);
    return block;
    }
  return block.t();
}

void
FinDispMolecularHessian::get_disp(int disp, int &irrep,
                                  int &index, double &coef)
{
  int disp_offset = 0;

  if (do_null_displacement_ && disp == 0) {
    irrep = 0;
    coef = 0.0;
    index = -1;
    return;
    }
  disp_offset++;
  // check for +ve totally symmetric displacements
  if (disp < disp_offset + displacements(0).ncol()) {
    irrep = 0;
    coef = 1.0;
    index = disp - disp_offset;
    return;
    }
  disp_offset += displacements(0).ncol();
  // check for -ve totally symmetric displacements
  if (eliminate_cubic_terms_) {
    if (disp < disp_offset + displacements(0).ncol()) {
      irrep = 0;
      coef = -1.0;
      index = disp - disp_offset;
      return;
      }
    disp_offset += displacements(0).ncol();
    }
  for (int i=1; iobsolete();

  for (int i=0, coor=0; inatom(); i++) {
    for (int j=0; j<3; j++, coor++) {
      if (index >= 0) {
        mol_->r(i,j) = original_geometry_(coor)
                       + coef * disp_
                       * displacements(irrep)->get_element(coor,index);

        }
      else {
        mol_->r(i,j) = original_geometry_(coor);
        }
      }
    }

  if (irrep == 0) {
    mol_->set_point_group(original_point_group_);
    }
  else {
    Ref oldpg = mol_->point_group();
    Ref newpg = mol_->highest_point_group();
    CorrelationTable corrtab;
    if (corrtab.initialize_table(original_point_group_, newpg)) {
      // something went wrong so use c1 symmetry
      newpg = new PointGroup("c1");
      }
    if (!oldpg->equiv(newpg)) {
      mol_->set_point_group(newpg);
      mole_->symmetry_changed();
      }
    }

#ifdef DEBUG
  ExEnv::out0() << indent
       << "Displacement point group: " << endl
       << incindent << displacement_point_group_ << decindent;
  ExEnv::out0() << indent
       << "Displaced molecule: " << endl
       << incindent << mol_ << decindent;
#endif

  ExEnv::out0() << indent
       << "Displacement is "
       << displacement_point_group_->char_table().gamma(irrep).symbol()
       << " in " << displacement_point_group_->symbol()
       << ".  Using point group "
       << mol_->point_group()->symbol()
       << " for displaced molecule."
       << endl;
}

void
FinDispMolecularHessian::original_geometry()
{
  if (mole_.nonnull()) mole_->obsolete();

  for (int i=0, coor=0; inatom(); i++) {
    for (int j=0; j<3; j++, coor++) {
      mol_->r(i,j) = original_geometry_(coor);
      }
    }

  if (!mol_->point_group()->equiv(original_point_group_)) {
    mol_->set_point_group(original_point_group_);
    mole_->symmetry_changed();
    }
}

void
FinDispMolecularHessian::set_gradient(int disp, const RefSCVector &grad)
{
  int irrep, index;
  double coef;
  get_disp(disp, irrep, index, coef);

  // transform the gradient into symmetrized coordinates
  gradients_[disp] = displacements(irrep).t() * grad;
  if (debug_) {
    grad.print("cartesian gradient");
    gradients_[disp].print("internal gradient");
    }

  ndisp_++;
}

RefSymmSCMatrix
FinDispMolecularHessian::compute_hessian_from_gradients()
{
  int i;

  RefSymmSCMatrix dhessian;

  RefSymmSCMatrix xhessian = matrixkit()->symmmatrix(d3natom());
  xhessian.assign(0.0);

  // start with the totally symmetric displacments
  int offset = 0;
  if (do_null_displacement_) offset++;
  RefSCMatrix dtrans = displacements(0);
  RefSCDimension ddim = dtrans.coldim();
  dhessian = matrixkit()->symmmatrix(ddim);
  for (i=0; isymmmatrix(ddim);
    for (i=0; iobsolete();
    double original_accuracy;
    original_accuracy = mole_->desired_gradient_accuracy();
    if (accuracy_ > 0.0)
      mole_->set_desired_gradient_accuracy(accuracy_);
    else
      mole_->set_desired_gradient_accuracy(disp_/1000.0);
    RefSCVector gradv = mole_->get_cartesian_gradient();
    mole_->set_desired_gradient_accuracy(original_accuracy);
    set_gradient(i, gradv);

    if (checkpoint_) {
      const char *hessckptfile;
      if (MessageGrp::get_default_messagegrp()->me() == 0) {
        hessckptfile = checkpoint_file_;
        }
      else {
        hessckptfile = "/dev/null";
        }
      StateOutBin so(hessckptfile);
      checkpoint_displacements(so);
      }
    }
  original_geometry();
  RefSymmSCMatrix xhessian = compute_hessian_from_gradients();
  tim_exit("hessian");

  symbasis_ = 0;
  delete[] gradients_;
  gradients_ = 0;
  ndisp_ = 0;

  return xhessian;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/molecule/fdhess.h������������������������������������������������������0000644�0013352�0000144�00000016014�10406651362�020635� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// fdhess.h
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_molecule_fdhess_h
#define _chemistry_molecule_fdhess_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

#include 
#include 

namespace sc {

/** Computes the molecular hessian by finite displacements of gradients.
    This will use the minimum number of displacements, each in the
    highest possible point group. */
class FinDispMolecularHessian: public MolecularHessian {
  protected:
    Ref mole_;
    // In case molecule must be given in lower symmetry, its actual
    // symmetry and the symmetry used to compute displacements is this
    Ref displacement_point_group_;
    // The molecule's original point group for restoration at the end.
    Ref original_point_group_;
    // The molecule's original geometry for restoration at the end and
    //computing displacements.
    RefSCVector original_geometry_;
    // the cartesian displacement size in bohr
    double disp_;
    // the accuracy for gradient calculations
    double accuracy_;
    // the number of completed displacements
    int ndisp_;
    // the number of irreps in the displacement point group
    int nirrep_;
    // whether or not to attempt a restart
    int restart_;
    // the name of the restart file
    char *restart_file_;
    // whether or not to checkpoint
    int checkpoint_;
    // the name of the checkpoint file
    char *checkpoint_file_;
    // only do the totally symmetric displacements
    int only_totally_symmetric_;
    // eliminate the cubic terms by doing an extra displacement for
    //each of the totally symmetry coordinates
    int eliminate_cubic_terms_;
    // use the gradient at the initial geometry to remove first order terms
    // (important if not at equilibrium geometry)
    int do_null_displacement_;
    // print flag
    int debug_;
    // a basis for the symmetrized cartesian coordinates
    RefSCMatrix symbasis_;
    // the gradients at each of the displacements
    RefSCVector *gradients_;

    void get_disp(int disp, int &irrep, int &index, double &coef);
    void do_hess_for_irrep(int irrep,
                           const RefSymmSCMatrix &dhessian,
                           const RefSymmSCMatrix &xhessian);
    void init();
    void restart();
  public:
    FinDispMolecularHessian(const Ref&);
    /** The FinDispMolecularHessian KeyVal constructor is used to generate a
        FinDispMolecularHessian object from the input.  It reads the keywords
        below.

        


        
KeywordTypeDefaultDescription

        
energyMolecularEnergynoneThis gives an
        object which will be used to compute the gradients needed to form
        the hessian.  If this is not specified, the object using
        FinDispMolecularHessian will, in some cases, fill it in
        appropriately.  However, even in these cases, it may be desirable
        to specify this keyword.  For example, this could be used in an
        optimization to compute frequencies using a lower level of theory.

        
debugbooleanfalseIf true,
        print out debugging information.

        
point_groupPointGroupnone
        The point group to use for generating the displacements.

        
restartbooleantrueIf true, and a
        checkpoint file exists, restart from that file.

        
restart_filestring
        basename.ckpt.hessThe name of
        the file where checkpoint information is written to or read from.

        
checkpointbooleantrueIf true,
        checkpoint intermediate data.

        
only_totally_symmetricbooleanfalse
        If true, only follow totally symmetric displacments.  The
        hessian will not be complete, but it has enough information
        to use it in a geometry optimization.

        
eliminate_cubic_termsbooleantrue
        If true, then cubic terms will be eliminated.  This requires
        that two displacements are done for each totally symmetric
        coordinate, rather than one.  Setting this to false will reduce
        the accuracy, but the results will still probably be accurate
        enough for a geometry optimization.

        
do_null_displacementbooleantrueRun
        the calculation at the given geometry as well.

        
displacementdouble1.0e-2The size of
        the displacement in Bohr.

        
gradient_accuracydoubledisplacement
        / 1000The accuracy to which the gradients will be computed.

        

    */
    FinDispMolecularHessian(const Ref&);
    FinDispMolecularHessian(StateIn&);
    ~FinDispMolecularHessian();
    void save_data_state(StateOut&);

    /** These members are used to compute a cartesian hessian from
        gradients at finite displacements. */
    RefSymmSCMatrix compute_hessian_from_gradients();
    int ndisplace() const;
    int ndisplacements_done() const { return ndisp_; }
    RefSCMatrix displacements(int irrep) const;
    void displace(int disp);
    void original_geometry();
    void set_gradient(int disp, const RefSCVector &grad);
    void checkpoint_displacements(StateOut&);
    void restore_displacements(StateIn&);

    /** This returns the cartesian hessian.  If it has not yet been
        computed, it will be computed by finite displacements. */
    RefSymmSCMatrix cartesian_hessian();

    /// Set checkpoint option.
    void set_checkpoint(int c) { checkpoint_ = c; }
    /// Return the current value of the checkpoint option.
    int checkpoint() const { return checkpoint_; }

    void set_energy(const Ref &energy);
    MolecularEnergy* energy() const;

    Ref matrixkit() const { return mole_->matrixkit(); }
    RefSCDimension d3natom() const { return mole_->moldim(); }
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/molecule/formula.cc0000644001335200001440000000646710171344660021176 0ustar  cljanssusers//
// formula.cc --- implementation of the MolecularFormula class
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#include 

using namespace sc;

MolecularFormula::MolecularFormula(const Ref&m):
  form_(0)
{
  compute_form(m.pointer());
  compute_atomtypes(m.pointer());
}

MolecularFormula::MolecularFormula(const Molecule *m):
  form_(0)
{
  compute_form(m);
  compute_atomtypes(m);
}

MolecularFormula::~MolecularFormula()
{
  delete[] form_;
  delete[] Z_;
  delete[] nZ_;
}

void
MolecularFormula::compute_form(const Molecule *m)
{
  const Molecule& mol = *m;

  std::map count;

  for (int a=0; a < mol.natom(); a++) {
    std::string symbol(mol.atom_symbol(a));
    if (count.find(symbol) == count.end()) count[symbol] = 0;
    count[symbol]++;
  }

  std::ostringstream sstr;
  if (count.find("Q") != count.end()) {
      sstr << "Q";
      if (count["Q"] > 1) sstr << count["Q"];
      count.erase("Q");
    }
  if (count.find("C") != count.end()) {
      sstr << "C";
      if (count["C"] > 1) sstr << count["C"];
      count.erase("C");
    }
  if (count.find("H") != count.end()) {
      sstr << "H";
      if (count["H"] > 1) sstr << count["H"];
      count.erase("H");
    }
  for (std::map::iterator i = count.begin();
       i != count.end(); i++) {
      sstr << i->first;
      if (i->second > 1) sstr << i->second;
    }
  form_ = strcpy(new char[sstr.str().size()+1],sstr.str().c_str());
}

void
MolecularFormula::compute_atomtypes(const Molecule *m)
{
  std::map atomtypeinfo;
  int natoms = m->natom();
  int i, Z;

  for (i=0; i< natoms; i++) {
    // don't include ghost functions or point charges
    if (m->charge(i) == 0.0) continue;
    if (m->atom_symbol(i) == "Q") continue;
    Z = m->Z(i);
    if (atomtypeinfo.find(Z) != atomtypeinfo.end()) atomtypeinfo[Z]++;
    else atomtypeinfo[Z] = 1;
    }

  natomtypes_ = atomtypeinfo.size();

  Z_ = new int[natomtypes_];
  nZ_ = new int[natomtypes_];

  std::map::iterator iter;

  for (iter = atomtypeinfo.begin(), i=0; iter != atomtypeinfo.end(); iter++, i++) {
    Z_[i] = iter->first;
    nZ_[i] = iter->second;
    }

}

const char *
MolecularFormula::formula() const
{
  return form_;
}

int
MolecularFormula::natomtypes() 
{
  return(natomtypes_);
}

int
MolecularFormula::Z(int itype) 
{
  return Z_[itype];
}

int
MolecularFormula::nZ(int itype) 
{
  return nZ_[itype];
}
mpqc-2.3.1/src/lib/chemistry/molecule/formula.h0000644001335200001440000000371410171344660021030 0ustar  cljanssusers//
// formula.h --- class for calculation molecular formulae
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//

#ifndef _chemistry_molecule_formula_h
#define _chemistry_molecule_formula_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

namespace sc {

/** The MolecularFormula class is used to calculate the molecular
 formula of a Molecule.  There is only one constructor which
 takes Ref as input. */
class MolecularFormula {
  private:
    int natomtypes_;
    int *Z_, *nZ_;
    char *form_;

    void compute_atomtypes(const Molecule *m);
    void compute_form(const Molecule *m);
  public:
    /// Constructors.  The argument must be nonnull.
    MolecularFormula(const Ref&m);
    MolecularFormula(const Molecule *m);

    ~MolecularFormula();

    /// Returns a null terminated string containing the molecular formula.
    const char * formula() const;
    /// Returns the number of atomtypes
    int natomtypes(); 
    /// Returns atomic number of given atomtypeindex
    int Z(int itype); 
    /// Returns number of atoms of given atomtypeindex
    int nZ(int itype);
};

}

#endif
mpqc-2.3.1/src/lib/chemistry/molecule/hess.cc0000644001335200001440000003745210406651362020472 0ustar  cljanssusers//
// hess.cc
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

/////////////////////////////////////////////////////////////////
// MolecularHessian

static ClassDesc MolecularHessian_cd(
  typeid(MolecularHessian),"MolecularHessian",1,"public SavableState",
  0, 0, 0);

MolecularHessian::MolecularHessian()
{
  matrixkit_ = SCMatrixKit::default_matrixkit();
}

MolecularHessian::MolecularHessian(const Ref&keyval)
{
  mol_ << keyval->describedclassvalue("molecule");
  matrixkit_ = SCMatrixKit::default_matrixkit();
}

MolecularHessian::MolecularHessian(StateIn&s):
  SavableState(s)
{
  mol_ << SavableState::restore_state(s);
  d3natom_ << SavableState::restore_state(s);
  matrixkit_ = SCMatrixKit::default_matrixkit();
}

MolecularHessian::~MolecularHessian()
{
}

void
MolecularHessian::save_data_state(StateOut&s)
{
  SavableState::save_state(mol_.pointer(),s);
  SavableState::save_state(d3natom_.pointer(),s);
}

RefSCDimension
MolecularHessian::d3natom()
{
  if (d3natom_.null()) d3natom_ = new SCDimension(mol_->natom()*3);
  return d3natom_;
}

RefSCMatrix
MolecularHessian::cartesian_to_symmetry(const Ref &mol,
                                        Ref pg,
                                        Ref kit)
{
  int i;

  if (pg.null()) pg = mol->point_group();
  if (kit.null()) kit = SCMatrixKit::default_matrixkit();

  // create the character table for the point group
  CharacterTable ct = pg->char_table();

  int ng = ct.order();
  int nirrep = ct.nirrep();
  int natom = mol->natom();
  RefSCDimension d3natom = new SCDimension(3*natom);

  // Form the matrix of basis vectors in cartesian coordinates
  RefSCMatrix cartbasis(d3natom,d3natom,kit);
  cartbasis.assign(0.0);
  for (i=0; i<3*natom; i++) {
      cartbasis(i,i) = 1.0;
    }

  // Project out translations and rotations
  RefSCDimension dext(new SCDimension(6));
  // form a basis for the translation and rotation coordinates
  RefSCMatrix externalbasis(d3natom,dext,kit);
  externalbasis.assign(0.0);
  for (i=0; ir(i));
      for (int j=0; j<3; j++) {
          externalbasis(i*3 + j,j) = 1.0;
        }
      externalbasis(i*3 + 1, 3 + 0) =  atom[2];
      externalbasis(i*3 + 2, 3 + 0) = -atom[1];
      externalbasis(i*3 + 0, 3 + 1) =  atom[2];
      externalbasis(i*3 + 2, 3 + 1) = -atom[0];
      externalbasis(i*3 + 0, 3 + 2) =  atom[1];
      externalbasis(i*3 + 1, 3 + 2) = -atom[0];
    }
  // do an SVD on the external basis
  RefSCMatrix Uext(d3natom,d3natom,kit);
  RefSCMatrix Vext(dext,dext,kit);
  RefSCDimension min;
  if (d3natom.n() epsilonext) rankext++;
    }
  ExEnv::out0() << indent << "The external rank is " << rankext << endl;
  // find the projection onto the externalbasis perp space
  if (rankext) {
      RefSCDimension drankext_tilde = new SCDimension(d3natom.n() - rankext);
      RefSCMatrix Uextr_tilde(d3natom,drankext_tilde,kit);
      Uextr_tilde.assign_subblock(Uext,
                                  0, d3natom.n()-1,
                                  0, drankext_tilde.n()-1,
                                  0, rankext);
      RefSymmSCMatrix projext_perp(d3natom, kit);
      projext_perp.assign(0.0);
      projext_perp.accumulate_symmetric_product(Uextr_tilde);
      cartbasis = projext_perp * cartbasis;
    }

  // Form the mapping of atom numbers to transformed atom number
  int **atom_map = new int*[natom];
  for (i=0; i < natom; i++) atom_map[i] = new int[ng];
  // loop over all centers
  for (i=0; i < natom; i++) {
      SCVector3 ac(mol->r(i));
      // then for each symop in the pointgroup, transform the coordinates of
      // center "i" and see which atom it maps into
      for (int g=0; g < ng; g++) {
          double np[3];
          SymmetryOperation so = ct.symm_operation(g);
          for (int ii=0; ii < 3; ii++) {
              np[ii] = 0;
              for (int jj=0; jj < 3; jj++) np[ii] += so(ii,jj) * ac[jj];
            }
          atom_map[i][g] = mol->atom_at_position(np, 0.05);
          if (atom_map[i][g] < 0) {
              throw ProgrammingError("atom mapping bad",
                                     __FILE__, __LINE__);
            }
        }
    }

  int *dims = new int[nirrep];

  RefSCMatrix *symmbasis = new RefSCMatrix[nirrep];

  // Project the cartesian basis into each irrep
  SymmetryOperation so;
  for (i=0; i epsilon) rank++;
            }
          if (!rank) continue;
          // Find an orthogonal matrix that spans the range of cartbasis ij
          RefSCDimension drank = new SCDimension(rank);
          RefSCMatrix Ur(d3natom,drank,kit);
          Ur.assign_subblock(U,0, d3natom.n()-1, 0, drank.n()-1, 0, 0);
          // Reassign cartbasis_ij to the orthonormal basis
          cartbasis_ij = Ur;
          components[j] = cartbasis_ij;
        }
      int nbasisinirrep = 0;
      for (j=0; jmatrix(d3natom,dirrep);
      int offset = 0;
      for (j=0; jassign_subblock(
              components[j],
              0, d3natom.n()-1,
              offset, offset+components[j].ncol()-1,
              0, 0);
          offset += components[j].ncol();
        }
      delete[] components;
    }

  int total = 0;
  for (i=0; i bi = new SCBlockInfo(total, nirrep, dims);
  for (i=0; iset_subdim(i, symmbasis[i]->coldim());
    }
  RefSCDimension dsym = new SCDimension(bi);

  RefSCDimension bd3natom = new SCDimension(3*mol->natom());
  bd3natom->blocks()->set_subdim(0,d3natom);

  Ref symkit = new BlockedSCMatrixKit(kit);
  RefSCMatrix result(dsym, bd3natom, symkit);
  BlockedSCMatrix *bresult = dynamic_cast(result.pointer());

  // put the symmetric basis in the result matrix
  for (i=0; i0) bresult->block(i).assign(symmbasis[i].t());
    }

  delete[] symmbasis;

  for (i=0; i &)
{
}

MolecularEnergy*
MolecularHessian::energy() const
{
  return 0;
}

void
MolecularHessian::write_cartesian_hessian(const char *filename,
                                          const Ref &mol,
                                          const RefSymmSCMatrix &hess)
{
  int ntri = (3*mol->natom()*(3*mol->natom()+1))/2;
  double *hessv = new double[ntri];
  hess->convert(hessv);
  if (MessageGrp::get_default_messagegrp()->me() == 0) {
      int i,j;
      ofstream out(filename);
      // file format is version text 1
      out << "Hessian VT1" << endl;
      out << mol->natom() << " atoms" << endl;
      for (i=0; inatom(); i++) {
          out << scprintf("%2d % 15.12f % 15.12f % 15.12f",
                          mol->Z(i), mol->r(i,0), mol->r(i,1), mol->r(i,2))
              << endl;
          
        }
      const int nrow = 5;
      for (i=0; i0) out << " ";
              out << scprintf("% 15.12f", hessv[i]);
            }
          out << endl;
        }
      out << "End Hessian" << endl;
    }
  delete[] hessv;
}

void
MolecularHessian::read_cartesian_hessian(const char *filename,
                                         const Ref &mol,
                                         const RefSymmSCMatrix &hess)
{
  int ntri = (3*mol->natom()*(3*mol->natom()+1))/2;
  double *hessv = new double[ntri];
  Ref grp = MessageGrp::get_default_messagegrp();
  if (grp->me() == 0) {
      int i;
      ifstream in(filename);
      const int nline = 100;
      char linebuf[nline];
      in.getline(linebuf, nline);
      if (strcmp(linebuf,"Hessian VT1")) {
          throw FileOperationFailed("not given a hessian file",
                                    __FILE__, __LINE__, filename,
                                    FileOperationFailed::Corrupt);
        }
      int natom;
      in >> natom;
      if (natom != mol->natom()) {
          throw FileOperationFailed("wrong number of atoms in hessian file",
                                    __FILE__, __LINE__, filename,
                                    FileOperationFailed::Corrupt);
        }
      in.getline(linebuf,nline);
      //ExEnv::outn() << "READ: should be atoms: " << linebuf << endl;
      for (i=0; inatom(); i++) {
          int Z;
          double x, y, z;
          in >> Z >> x >> y >> z;
          //ExEnv::outn() << "READ: " << Z << " " << x << " " << y << " " << z << endl;
        }
      for (i=0; i> hessv[i];
          //ExEnv::outn() << "READ: hess[" << i << "] = " << hessv[i] << endl;
        }
      in.getline(linebuf, nline);
      //ExEnv::outn() << "READ: last line = " << linebuf << endl;
      if (strcmp(linebuf,"End Hessian")) {
          // try once more since there could be a left over new line
          in.getline(linebuf, nline);
          if (strcmp(linebuf,"End Hessian")) {
              //ExEnv::outn() << "READ: last line = " << linebuf << endl;
              throw FileOperationFailed("hessian file seems to be truncated",
                                        __FILE__, __LINE__, filename,
                                        FileOperationFailed::Corrupt);
            }
        }
    }
  grp->bcast(hessv,ntri);
  hess->assign(hessv);
  delete[] hessv;
}

/////////////////////////////////////////////////////////////////
// ReadMolecularHessian

static ClassDesc ReadMolecularHessian_cd(
  typeid(ReadMolecularHessian),"ReadMolecularHessian",1,"public MolecularHessian",
  0, create, create);

ReadMolecularHessian::ReadMolecularHessian(const Ref&keyval):
  MolecularHessian(keyval)
{
  KeyValValueString default_filename(SCFormIO::fileext_to_filename(".hess"),
                                     KeyValValueString::Steal);
  filename_ = keyval->pcharvalue("filename", default_filename);
}

ReadMolecularHessian::ReadMolecularHessian(StateIn&s):
  SavableState(s),
  MolecularHessian(s)
{
  s.getstring(filename_);
}

ReadMolecularHessian::~ReadMolecularHessian()
{
  delete[] filename_;
}

void
ReadMolecularHessian::save_data_state(StateOut&s)
{
  MolecularHessian::save_data_state(s);
  s.putstring(filename_);
}

RefSymmSCMatrix
ReadMolecularHessian::cartesian_hessian()
{
  RefSymmSCMatrix hess = matrixkit()->symmmatrix(d3natom());
  read_cartesian_hessian(filename_, mol_, hess);
  return hess;
}

/////////////////////////////////////////////////////////////////
// GuessMolecularHessian

static ClassDesc GuessMolecularHessian_cd(
  typeid(GuessMolecularHessian),"GuessMolecularHessian",1,"public MolecularHessian",
  0, create, create);

GuessMolecularHessian::GuessMolecularHessian(const Ref&keyval):
  MolecularHessian(keyval)
{
  coor_ << keyval->describedclassvalue("coor");
  if (mol_.null()) mol_ = coor_->molecule();
}

GuessMolecularHessian::GuessMolecularHessian(StateIn&s):
  SavableState(s),
  MolecularHessian(s)
{
  coor_ << SavableState::restore_state(s);
}

GuessMolecularHessian::~GuessMolecularHessian()
{
}

void
GuessMolecularHessian::save_data_state(StateOut&s)
{
  MolecularHessian::save_data_state(s);
  SavableState::save_state(coor_.pointer(),s);
}

RefSymmSCMatrix
GuessMolecularHessian::cartesian_hessian()
{
  RefSymmSCMatrix hessian(coor_->dim(), coor_->matrixkit());
  coor_->guess_hessian(hessian);
  RefSymmSCMatrix xhessian(coor_->dim_natom3(), coor_->matrixkit());
  coor_->to_cartesian(xhessian,hessian);
  return xhessian;
}

/////////////////////////////////////////////////////////////////
// DiagMolecularHessian

static ClassDesc DiagMolecularHessian_cd(
  typeid(DiagMolecularHessian),"DiagMolecularHessian",1,"public MolecularHessian",
  0, create, create);

DiagMolecularHessian::DiagMolecularHessian(const Ref&keyval):
  MolecularHessian(keyval)
{
  diag_ = keyval->doublevalue("diag",KeyValValuedouble(1.0));
}

DiagMolecularHessian::DiagMolecularHessian(StateIn&s):
  SavableState(s),
  MolecularHessian(s)
{
  s.get(diag_);
}

DiagMolecularHessian::~DiagMolecularHessian()
{
}

void
DiagMolecularHessian::save_data_state(StateOut&s)
{
  MolecularHessian::save_data_state(s);
  s.put(diag_);
}

RefSymmSCMatrix
DiagMolecularHessian::cartesian_hessian()
{
  RefSymmSCMatrix xhessian(d3natom(), matrixkit());
  xhessian->assign(0.0);
  xhessian->shift_diagonal(diag_);
  return xhessian;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/molecule/hess.h��������������������������������������������������������0000644�0013352�0000144�00000014215�10406651362�020324� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// hess.h
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_molecule_hess_h
#define _chemistry_molecule_hess_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

#include 
#include 

namespace sc {

class MolecularEnergy;

/** MolecularHessian is an abstract class that computes a molecule's second
    derivatives of the energy with respect to changes in the nuclear
    coordinates. */
class MolecularHessian: virtual public SavableState {
  protected:
    Ref mol_;
    RefSCDimension d3natom_;
    Ref matrixkit_;
  public:
    MolecularHessian();
    /** The MolecularHessian KeyVal constructor is used to generate a
        MolecularHessian derivative object from the input.  It reads the
        keywords below.

        

        
KeywordTypeDefaultDescription
        
moleculeMoleculenoneThe Molecule object.
        

    */
    MolecularHessian(const Ref&);
    MolecularHessian(StateIn&);
    ~MolecularHessian();
    void save_data_state(StateOut&);

    RefSCDimension d3natom();
    Ref matrixkit() const { return matrixkit_; }

    /// Return the cartesian hessian.
    virtual RefSymmSCMatrix cartesian_hessian() = 0;

    /** Some MolecularHessian specializations require a molecular energy
        object.  The default implementations of this ignores the
        argument. */
    virtual void set_energy(const Ref &energy);
    /** This returns a MolecularEnergy object, if used by
        this specialization. Otherwise null is returned.  */
    virtual MolecularEnergy* energy() const;

    /** Find transformation matrix from cartesian to symmetry
        coordinates. */
    static RefSCMatrix cartesian_to_symmetry(const Ref &m,
                                             Ref pg = 0,
                                             Ref kit = 0);

    /// Write the hessian in a simple text format.
    static void write_cartesian_hessian(const char *filename,
                                        const Ref &m,
                                        const RefSymmSCMatrix &hess);

    /// Read the hessian from a simple text format.
    static void read_cartesian_hessian(const char *filename,
                                       const Ref &m,
                                       const RefSymmSCMatrix &hess);
};


/** ReadMolecularHessian is an implementation of MolecularHessian
    that reads the hessian from a file. */
class ReadMolecularHessian: public MolecularHessian {
  protected:
    char *filename_;
  public:
    /** The ReadMolecularHessian KeyVal constructor is used to generate a
        ReadMolecularHessian object from the input.  It reads the keywords
        below.

        


        
KeywordTypeDefaultDescription
        
filenamestringbasename
        .hessThe name of the file from which the hessian is
        read.

        

    */
    ReadMolecularHessian(const Ref&);
    ReadMolecularHessian(StateIn&);
    ~ReadMolecularHessian();
    void save_data_state(StateOut&);

    /// Return the hessian in cartesian coordinates.
    RefSymmSCMatrix cartesian_hessian();
};

/** GuessMolecularHessian is an implementation of MolecularHessian
    that estimates the hessian based on the internal coordinates. */
class GuessMolecularHessian: public MolecularHessian {
  protected:
    Ref coor_;
  public:
    /** The GuessMolecularHessian KeyVal constructor is used to generate a
        GuessMolecularHessian object from the input.  It reads the keywords
        below.

        


        
KeywordTypeDefaultDescription
        
coorMolecularCoornoneThis gives
        the MolecularCoor object that is used to generate the guess
        hessian.  It does not have to be the same MolecularCoor
        object that is used to optimize the molecule.

        

    */
    GuessMolecularHessian(const Ref&);
    GuessMolecularHessian(StateIn&);
    ~GuessMolecularHessian();
    void save_data_state(StateOut&);

    /// Return the hessian in cartesian coordinates.
    RefSymmSCMatrix cartesian_hessian();
};

/** DiagMolecularHessian is an implementation of MolecularHessian
    that returns a hessian that is a diagonal matrix. */
class DiagMolecularHessian: public MolecularHessian {
  protected:
    double diag_;
  public:
    /** The DiagMolecularHessian KeyVal constructor is used to generate a
        DiagMolecularHessian object from the input.  It reads the keywords
        below.

        


        
KeywordTypeDefaultDescription
        
diagdouble1.0Specifies the diagonal
        elements of the hessian.

        

    */
    DiagMolecularHessian(const Ref&);
    DiagMolecularHessian(StateIn&);
    ~DiagMolecularHessian();
    void save_data_state(StateOut&);

    /// Return the hessian in cartesian coordinates.
    RefSymmSCMatrix cartesian_hessian();
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/molecule/imcoor.cc0000644001335200001440000010421710245262775021021 0ustar  cljanssusers//
// imcoor.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

#include 

using namespace std;
using namespace sc;

#define DEFAULT_SIMPLE_TOLERANCE 1.0e-3

///////////////////////////////////////////////////////////////////////////
// members of IntMolecularCoor

static ClassDesc IntMolecularCoor_cd(
  typeid(IntMolecularCoor),"IntMolecularCoor",6,"public MolecularCoor",
  0, 0, 0);

IntMolecularCoor::IntMolecularCoor(Ref&mol):
  MolecularCoor(mol),
  update_bmat_(0),
  only_totally_symmetric_(1),
  symmetry_tolerance_(1.0e-5),
  simple_tolerance_(DEFAULT_SIMPLE_TOLERANCE),
  coordinate_tolerance_(1.0e-7),
  cartesian_tolerance_(1.0e-12),
  scale_bonds_(1.0),
  scale_bends_(1.0),
  scale_tors_(1.0),
  scale_outs_(1.0),
  given_fixed_values_(0),
  decouple_bonds_(0),
  decouple_bends_(0),
  max_update_steps_(100),
  max_update_disp_(0.5),
  form_print_simples_(0),
  form_print_variable_(0),
  form_print_constant_(0),
  form_print_molecule_(0)
{
  new_coords();
  generator_ = new IntCoorGen(mol);
}

IntMolecularCoor::IntMolecularCoor(const Ref& keyval):
  MolecularCoor(keyval),
  update_bmat_(0),
  only_totally_symmetric_(1),
  symmetry_tolerance_(1.0e-5),
  simple_tolerance_(DEFAULT_SIMPLE_TOLERANCE),
  coordinate_tolerance_(1.0e-7),
  cartesian_tolerance_(1.0e-12),
  scale_bonds_(1.0),
  scale_bends_(1.0),
  scale_tors_(1.0),
  scale_outs_(1.0),
  decouple_bonds_(0),
  decouple_bends_(0)
{
  // intialize the coordinate sets
  new_coords();

  // actually read the keyval info
  read_keyval(keyval);
}

IntMolecularCoor::IntMolecularCoor(StateIn& s):
  MolecularCoor(s)
{
  generator_ << SavableState::restore_state(s);

  if (s.version(::class_desc()) >= 3) {
      s.get(decouple_bonds_);
      s.get(decouple_bends_);
    }
  else {
      decouple_bonds_ = 0;
      decouple_bends_ = 0;
    }
  
  if (s.version(::class_desc()) >= 2) {
    s.get(max_update_steps_);
    s.get(max_update_disp_);
    s.get(given_fixed_values_);
  } else {
    max_update_steps_ = 100;
    max_update_disp_ = 0.5;
    given_fixed_values_ = 0;
  }
  
  if (s.version(::class_desc()) >= 4) {
    s.get(form_print_simples_);
    s.get(form_print_variable_);
    s.get(form_print_constant_);
  } else {
    form_print_simples_ = 0;
    form_print_variable_ = 0;
    form_print_constant_ = 0;
  }
  
  if (s.version(::class_desc()) >= 5) {
    s.get(form_print_molecule_);
  } else {
    form_print_molecule_ = 0;
  }

  dim_ << SavableState::restore_state(s);
  dvc_ << SavableState::restore_state(s);

  all_ << SavableState::restore_state(s);

  variable_ << SavableState::restore_state(s);
  constant_ << SavableState::restore_state(s);

  fixed_ << SavableState::restore_state(s);
  followed_ << SavableState::restore_state(s);

  if (s.version(::class_desc()) >= 6)
      watched_ << SavableState::restore_state(s);

  bonds_ << SavableState::restore_state(s);
  bends_ << SavableState::restore_state(s);
  tors_ << SavableState::restore_state(s);
  outs_ << SavableState::restore_state(s);
  extras_ << SavableState::restore_state(s);

  s.get(update_bmat_);
  s.get(only_totally_symmetric_);
  s.get(scale_bonds_);
  s.get(scale_bends_);
  s.get(scale_tors_);
  s.get(scale_outs_);
  s.get(simple_tolerance_);
  s.get(symmetry_tolerance_);
  s.get(coordinate_tolerance_);
  s.get(cartesian_tolerance_);
}

void
IntMolecularCoor::new_coords()
{
  // intialize the coordinate sets
  all_ = new SetIntCoor; // all redundant coors
  variable_ = new SetIntCoor; // internal coors to be varied
  constant_ = new SetIntCoor; // internal coors to be fixed
  bonds_ = new SetIntCoor;
  bends_ = new SetIntCoor;
  tors_ = new SetIntCoor;
  outs_ = new SetIntCoor;
  extras_ = new SetIntCoor;
  fixed_ = new SetIntCoor;
  followed_ = 0;
  watched_ = 0;
}

void
IntMolecularCoor::read_keyval(const Ref& keyval)
{
  variable_ << keyval->describedclassvalue("variable");
  if (variable_.null()) variable_ = new SetIntCoor;
  fixed_ << keyval->describedclassvalue("fixed");
  if (fixed_.null()) fixed_ = new SetIntCoor;
  followed_ << keyval->describedclassvalue("followed");
  watched_ << keyval->describedclassvalue("watched");

  decouple_bonds_ = keyval->booleanvalue("decouple_bonds");
  decouple_bends_ = keyval->booleanvalue("decouple_bends");

  given_fixed_values_ = keyval->booleanvalue("have_fixed_values");

  max_update_steps_ = keyval->intvalue("max_update_steps");
  if (keyval->error() != KeyVal::OK) max_update_steps_ = 100;

  max_update_disp_ = keyval->doublevalue("max_update_disp");
  if (keyval->error() != KeyVal::OK) max_update_disp_ = 0.5;

  generator_ << keyval->describedclassvalue("generator");

  if (generator_.null()) {
      // the extra_bonds list is given as a vector of atom numbers
      // (atom numbering starts at 1)
      int nextra_bonds = keyval->count("extra_bonds");
      nextra_bonds /= 2;
      int *extra_bonds;
      if (nextra_bonds) {
          extra_bonds = new int[nextra_bonds*2];
          for (int i=0; iintvalue("extra_bonds",i);
              if (keyval->error() != KeyVal::OK) {
                  throw InputError("missing an expected integer value",
                                   __FILE__, __LINE__, "extra_bonds", 0,
                                   class_desc());
                }
            }
        }
      else {
          extra_bonds = 0;
        }
      generator_ = new IntCoorGen(molecule_, nextra_bonds, extra_bonds);
    }
          

  update_bmat_ = keyval->booleanvalue("update_bmat");

  only_totally_symmetric_ = keyval->booleanvalue("only_totally_symmetric");
  if (keyval->error() != KeyVal::OK) only_totally_symmetric_ = 1;

  double tmp;
  tmp = keyval->doublevalue("scale_bonds");
  if (keyval->error() == KeyVal::OK) scale_bonds_ = tmp;
  tmp = keyval->doublevalue("scale_bends");
  if (keyval->error() == KeyVal::OK) scale_bends_ = tmp;
  tmp = keyval->doublevalue("scale_tors");
  if (keyval->error() == KeyVal::OK) scale_tors_ = tmp;
  tmp = keyval->doublevalue("scale_outs");
  if (keyval->error() == KeyVal::OK) scale_outs_ = tmp;
  tmp = keyval->doublevalue("symmetry_tolerance");
  if (keyval->error() == KeyVal::OK) symmetry_tolerance_ = tmp;
  tmp = keyval->doublevalue("simple_tolerance");
  if (keyval->error() == KeyVal::OK) simple_tolerance_ = tmp;
  tmp = keyval->doublevalue("coordinate_tolerance");
  if (keyval->error() == KeyVal::OK) coordinate_tolerance_ = tmp;
  tmp = keyval->doublevalue("cartesian_tolerance");
  if (keyval->error() == KeyVal::OK) cartesian_tolerance_ = tmp;

  form_print_simples_ = keyval->booleanvalue("form:print_simple");
  if (keyval->error() != KeyVal::OK) form_print_simples_ = 0;
  form_print_variable_ = keyval->booleanvalue("form:print_variable");
  if (keyval->error() != KeyVal::OK) form_print_variable_ = 0;
  form_print_constant_ = keyval->booleanvalue("form:print_constant");
  if (keyval->error() != KeyVal::OK) form_print_constant_ = 0;
  form_print_molecule_ = keyval->booleanvalue("form:print_molecule");
  if (keyval->error() != KeyVal::OK) form_print_molecule_ = 0;
}

void
IntMolecularCoor::init()
{
  Ref redundant = new SetIntCoor;
  generator_->generate(redundant);

  // sort out the simple coordinates by type
  int i;
  for (i=0; in(); i++) {
      Ref coor = redundant->coor(i);
      if (coor->class_desc()
          == ::class_desc()) {
          bonds_->add(coor);
        }
      else if (coor->class_desc() == ::class_desc()
               || coor->class_desc() == ::class_desc()
               || coor->class_desc() == ::class_desc()) {
          bends_->add(coor);
        }
      else if (coor->class_desc()
               == ::class_desc()
               || coor->class_desc()
               == ::class_desc()) {
          tors_->add(coor);
        }
      else if (coor->class_desc()
               == ::class_desc()) {
          outs_->add(coor);
        }
      else {
          extras_->add(coor);
        }
    }

  all_->add(bonds_);
  all_->add(bends_);
  all_->add(tors_);
  all_->add(outs_);
  all_->add(extras_);

  // don't let form_coordinates create new variables coordinates
  // if they were given by the user
  int keep_variable = (variable_->n() != 0);

  if (given_fixed_values_) {
      // save the given coordinate values
      RefSCDimension original_dfixed
          = new SCDimension(fixed_->n(),"Nfix");
      RefSCVector given_fixed_coords(original_dfixed,matrixkit_);
      for (i=0; icoor(i)->value();
        }

      // find the current fixed coordinates
      RefSCVector current_fixed_coords(original_dfixed,matrixkit_);
      fixed_->update_values(molecule_);
      for (i=0; icoor(i)->value();
        }

      // the difference between current fixed and desired fixed
      RefSCVector diff_fixed_coords = given_fixed_coords-current_fixed_coords;

      // break up the displacement into several manageable steps
      double maxabs = diff_fixed_coords.maxabs();
      int nstep = int(maxabs/max_update_disp_) + 1;
      diff_fixed_coords.scale(1.0/nstep);
      ExEnv::out0() << indent << "IntMolecularCoor: "
           << "displacing fixed coordinates to the requested values in "
           << nstep << " steps\n";
      for (int istep=1; istep<=nstep; istep++) {
          form_coordinates(keep_variable);

          dim_ = new SCDimension(variable_->n(), "Nvar");
          dvc_ = new SCDimension(variable_->n()+constant_->n(),
                             "Nvar+Nconst");

          RefSCVector new_internal_coordinates(dvc_,matrixkit_);
          for (i=0; in(); i++) {
              new_internal_coordinates(i) = variable_->coor(i)->value();
            }
          int j;
          for (j=0; jn(); i++,j++) {
              new_internal_coordinates(i) = constant_->coor(j)->value();
            }

          all_to_cartesian(molecule_, new_internal_coordinates);
        }

      // make sure that the coordinates have exactly the
      // original values to avoid round-off error
      for (i=0; icoor(i)->set_value(given_fixed_coords(i));
        }
    }

  form_coordinates(keep_variable);

  dim_ = new SCDimension(variable_->n(), "Nvar");
  dvc_ = new SCDimension(variable_->n()+constant_->n(),
                         "Nvar+Nconst");

#if 0 // this will always think the rank has changed with redundant coordinates
    {
      const double epsilon = 0.001;

      // compute the condition number
      RefSCMatrix B(dim_, dnatom3_,matrixkit_);
      variable_->bmat(molecule_, B);

      // Compute the singular value decomposition of B
      RefSCMatrix U(dim_,dim_,matrixkit_);
      RefSCMatrix V(dnatom3_,dnatom3_,matrixkit_);
      RefSCDimension min;
      if (dnatom3_.n() epsilon) rank++;
        }

      if (rank != dim_.n()) {
          ExEnv::out0() << indent << "IntMolecularCoor::init: rank changed\n";
          sigma.print("sigma");
        }

      double kappa2 = sigma(0)/sigma(dim_.n()-1);

      ExEnv::out0() << indent
           << scprintf("IntMolecularCoor::init: condition number = %14.8f\n",
                       kappa2);
    }
#endif

  if (watched_.nonnull()) {
      ExEnv::out0() << endl
           << indent << "Watched coordinate(s):\n" << incindent;
      watched_->update_values(molecule_);
      watched_->print_details(molecule_,ExEnv::out0());
      ExEnv::out0() << decindent;
    }
}

static int
count_nonzero(const RefSCVector &vec, double eps)
{
  int nz=0, i, n=vec.n();
  for (i=0; i eps) nz++;
    }
  return nz;
}

static RefSymmSCMatrix
form_partial_K(const Ref& coor, Ref& molecule,
               const RefSCVector& geom,
               double epsilon,
               const RefSCDimension& dnatom3,
               const Ref& matrixkit,
               RefSCMatrix& projection,
               RefSCVector& totally_symmetric,
               RefSCMatrix& K,int debug)
{
  if (debug) {
      ExEnv::out0() << indent << "form_partial_K:" << endl;
      ExEnv::out0() << incindent;
    }

  // Compute the B matrix for the coordinates
  RefSCDimension dcoor = new SCDimension(coor->n());
  RefSCMatrix B(dcoor, dnatom3,matrixkit);
  coor->bmat(molecule, B);

  if (debug) B.print("B");

  // Project out the previously discovered internal coordinates
  if (projection.nonnull()) {
      B = B * projection;
      if (debug) B.print("Projected B");
    }

  // Compute the singular value decomposition of B
  RefSCMatrix U(dcoor,dcoor,matrixkit);
  RefSCMatrix V(dnatom3,dnatom3,matrixkit);
  RefSCDimension min;
  if (dnatom3.n() epsilon) rank++;
    }

  if (debug)
      ExEnv::out0() << indent << "rank(" << epsilon << ",B) = " << rank
           << endl;

  RefSCMatrix SIGMA(dcoor, dnatom3,matrixkit);
  SIGMA.assign(0.0);
  for (i=0; imatrix(dcoor,drank);
      Ur.assign_subblock(U,0, dcoor.n()-1, 0, drank.n()-1, 0, 0);
    }

  // Find an orthogonal matrix that spans the null space of B
  int rank_tilde = dnatom3.n() - rank;
  RefSCMatrix Vr_tilde;
  RefSCDimension drank_tilde = new SCDimension(rank_tilde);
  if (rank_tilde) {
      Vr_tilde = matrixkit->matrix(dnatom3,drank_tilde);
      Vr_tilde.assign_subblock(V,0, dnatom3.n()-1, 0, drank_tilde.n()-1,
                               0, drank.n());
    }

  // Find an orthogonal matrix that spans the null(B) perp
  RefSCMatrix Vr;
  if (rank) {
      Vr = matrixkit->matrix(dnatom3,drank);
      Vr.assign_subblock(V,0, dnatom3.n()-1, 0, drank.n()-1, 0, 0);
    }

  // compute the projection into the null space of B
  RefSymmSCMatrix proj_nullspace_B;
  if (rank_tilde) {
      proj_nullspace_B = matrixkit->symmmatrix(dnatom3);
      proj_nullspace_B.assign(0.0);
      proj_nullspace_B.accumulate_symmetric_product(Vr_tilde);
    }

  // compute the projection into the null(B) perp
  RefSymmSCMatrix proj_nullspace_B_perp;
  if (rank) {
      proj_nullspace_B_perp = matrixkit->symmmatrix(dnatom3);
      proj_nullspace_B_perp.assign(0.0);
      proj_nullspace_B_perp.accumulate_symmetric_product(Vr);
    }

  if (Ur.nonnull()) {
      // totally_symmetric will be nonzero for totally symmetric coordinates
      totally_symmetric = Ur.t() * B * geom;

      if (debug) {
          Ur.print("Ur");
          geom.print("geom");
          totally_symmetric.print("totally_symmetric = Ur.t()*B*geom");

          int ntotally_symmetric = count_nonzero(totally_symmetric,0.001);
          ExEnv::out0() << indent << "found " << ntotally_symmetric
               << " totally symmetric coordinates\n";
        }

      // compute the cumulative projection
      if (projection.null()) {
          projection = matrixkit->matrix(dnatom3,dnatom3);
          projection->unit();
        }
      projection = projection * proj_nullspace_B;
    }

  // give Ur to caller
  K = Ur;

  if (debug) ExEnv::out0() << decindent;

  return proj_nullspace_B_perp;
}

// this allocates storage for and computes K and is_totally_symmetric
void
IntMolecularCoor::form_K_matrix(RefSCDimension& dredundant,
                                RefSCDimension& dfixed,
                                RefSCMatrix& K,
                                int*& is_totally_symmetric)
{
  int i,j;

  // The cutoff for whether or not a coordinate is considered totally symmetric
  double ts_eps = 0.0001;

  // The geometry will be needed to check for totally symmetric
  // coordinates
  RefSCVector geom(dnatom3_,matrixkit_);
  for(i=0; i < geom.n()/3; i++) {
      geom(3*i  ) = molecule_->r(i,0);
      geom(3*i+1) = molecule_->r(i,1);
      geom(3*i+2) = molecule_->r(i,2);
    }

  RefSCDimension dcoor = new SCDimension(all_->n());

  // this keeps track of the total projection for the b matrices
  RefSCMatrix projection;
  if (dfixed.n()) {
      ExEnv::out0() << indent
           << "Forming fixed optimization coordinates:" << endl;
      RefSCMatrix Ktmp;
      RefSCVector totally_symmetric_fixed;
      RefSymmSCMatrix null_bfixed_perp
          = form_partial_K(fixed_, molecule_, geom, 0.001, dnatom3_,
                           matrixkit_, projection, totally_symmetric_fixed,
                           Ktmp,debug_);
      // require that the epsilon rank equal the number of fixed coordinates
      if (Ktmp.nrow() != dfixed.n()) {
          throw AlgorithmException("nfixed != rank",
                                   __FILE__, __LINE__,
                                   class_desc());
        }
      // check that fixed coordinates be totally symmetric
      //if (Ktmp.nrow() != count_nonzero(totally_symmetric_fixed, ts_eps)) {
      //    ExEnv::err0() << indent
      //         << scprintf("WARNING: only %d of %d fixed coordinates are"
      //                     " totally symmetric\n",
      //                     count_nonzero(totally_symmetric_fixed, ts_eps),
      //                     dfixed.n());
      //  }
    }

  ExEnv::out0() << indent << "Forming optimization coordinates:" << endl;

  int n_total = 0;

  RefSCVector totally_symmetric_bond;
  RefSCMatrix Kbond;
  if (decouple_bonds_) {
      ExEnv::out0() << indent << "looking for bonds" << endl;
      form_partial_K(bonds_, molecule_, geom, 0.1, dnatom3_, matrixkit_,
                     projection, totally_symmetric_bond, Kbond, debug_);
      if (Kbond.nonnull()) n_total += Kbond.ncol();
    }

  RefSCVector totally_symmetric_bend;
  RefSCMatrix Kbend;
  if (decouple_bends_) {
      ExEnv::out0() << indent << "looking for bends" << endl;
      form_partial_K(bends_, molecule_, geom, 0.1, dnatom3_, matrixkit_,
                     projection, totally_symmetric_bend, Kbend, debug_);
      if (Kbend.nonnull()) n_total += Kbend.ncol();
    }

  if (decouple_bonds_ || decouple_bends_) {
      ExEnv::out0() << indent << "looking for remaining coordinates" << endl;
    }
  RefSCVector totally_symmetric_all;
  RefSCMatrix Kall;
  // I hope the IntCoorSet keeps the ordering
  form_partial_K(all_, molecule_, geom, 0.001, dnatom3_, matrixkit_,
                 projection, totally_symmetric_all, Kall, debug_);
  if (Kall.nonnull()) n_total += Kall.ncol();

  // This requires that all_ coordinates is made up of first bonds,
  // bends, and finally the rest of the coordinates.
  RefSCDimension dtot = new SCDimension(n_total);
  K = matrixkit_->matrix(dcoor, dtot);
  K.assign(0.0);
  int istart=0, jstart=0;
  if (Kbond.nonnull()) {
      if (debug_) Kbond.print("Kbond");
      K.assign_subblock(Kbond, 0, Kbond.nrow()-1, 0, Kbond.ncol()-1, 0, 0);
      istart += Kbond.nrow();
      jstart += Kbond.ncol();
    }
  if (Kbend.nonnull()) {
      if (debug_) Kbend.print("Kbend");
      K.assign_subblock(Kbend, istart, istart+Kbend.nrow()-1,
                        jstart, jstart+Kbend.ncol()-1, 0, 0);
      istart += Kbend.nrow();
      jstart += Kbend.ncol();
    }
  if (Kall.nonnull()) {
      if (debug_) Kall.print("Kall");
      K.assign_subblock(Kall, 0, Kall.nrow()-1,
                        jstart, jstart+Kall.ncol()-1, 0, 0);
    }
  if (debug_) K.print("K");

  is_totally_symmetric = new int[K.ncol()];
  j=0;
  if (Kbond.nonnull()) {
      for (i=0; i ts_eps)
              is_totally_symmetric[j] = 1;
          else is_totally_symmetric[j] = 0;
        }
    }
  if (Kbend.nonnull()) {
      for (i=0; i ts_eps)
              is_totally_symmetric[j] = 1;
          else is_totally_symmetric[j] = 0;
        }
    }
  if (Kall.nonnull()) {
      for (i=0; i ts_eps)
              is_totally_symmetric[j] = 1;
          else is_totally_symmetric[j] = 0;
        }
    }
}

IntMolecularCoor::~IntMolecularCoor()
{
}

void
IntMolecularCoor::save_data_state(StateOut&s)
{
  MolecularCoor::save_data_state(s);

  SavableState::save_state(generator_.pointer(),s);

  s.put(decouple_bonds_);
  s.put(decouple_bends_);

  s.put(max_update_steps_);
  s.put(max_update_disp_);
  s.put(given_fixed_values_);

  s.put(form_print_simples_);
  s.put(form_print_variable_);
  s.put(form_print_constant_);
  s.put(form_print_molecule_);

  SavableState::save_state(dim_.pointer(),s);
  SavableState::save_state(dvc_.pointer(),s);

  SavableState::save_state(all_.pointer(),s);
  
  SavableState::save_state(variable_.pointer(),s);
  SavableState::save_state(constant_.pointer(),s);

  SavableState::save_state(fixed_.pointer(),s);
  SavableState::save_state(followed_.pointer(),s);
  SavableState::save_state(watched_.pointer(),s);

  SavableState::save_state(bonds_.pointer(),s);
  SavableState::save_state(bends_.pointer(),s);
  SavableState::save_state(tors_.pointer(),s);
  SavableState::save_state(outs_.pointer(),s);
  SavableState::save_state(extras_.pointer(),s);

  s.put(update_bmat_);
  s.put(only_totally_symmetric_);
  s.put(scale_bonds_);
  s.put(scale_bends_);
  s.put(scale_tors_);
  s.put(scale_outs_);
  s.put(simple_tolerance_);
  s.put(symmetry_tolerance_);
  s.put(coordinate_tolerance_);
  s.put(cartesian_tolerance_);
}

RefSCDimension
IntMolecularCoor::dim()
{
  return dim_;
}

int
IntMolecularCoor::all_to_cartesian(const Ref &mol,
                                   RefSCVector&new_internal)
{
  // get a reference to Molecule for convenience
  Molecule& molecule = *(mol.pointer());

  // don't bother updating the bmatrix when the error is less than this
  const double update_tolerance = 1.0e-6;

  // compute the internal coordinate displacements
  RefSCVector old_internal(dvc_,matrixkit_);

  RefSCMatrix internal_to_cart_disp;
  double maxabs_cart_diff = 0.0;
  for (int step = 0; step < max_update_steps_; step++) {
      // compute the old internal coordinates
      all_to_internal(mol, old_internal);

      if (debug_) {
          ExEnv::out0()
               << indent << "Coordinates on step " << step << ":" << endl;
          variable_->print_details(0,ExEnv::out0());
        }

      // the displacements
      RefSCVector displacement = new_internal - old_internal;
      if (debug_ && step == 0) {
          displacement.print("Step 0 Internal Coordinate Displacement");
        }

      if ((update_bmat_ && maxabs_cart_diff>update_tolerance)
          || internal_to_cart_disp.null()) {
          if (debug_) {
              ExEnv::out0() << indent << "updating bmatrix" << endl;
            }

          int i;
          RefSCMatrix bmat(dvc_,dnatom3_,matrixkit_);

          // form the set of all coordinates
          Ref variable_and_constant = new SetIntCoor();
          variable_and_constant->add(variable_);
          variable_and_constant->add(constant_);

          // form the bmatrix
          variable_and_constant->bmat(mol,bmat);

          // Compute the singular value decomposition of B
          RefSCMatrix U(dvc_,dvc_,matrixkit_);
          RefSCMatrix V(dnatom3_,dnatom3_,matrixkit_);
          RefSCDimension min;
          if (dnatom3_.n() 0.0001) rank++;
            }

          RefSCDimension drank = new SCDimension(rank);
          RefDiagSCMatrix sigma_i(drank,matrixkit_);
          for (i=0; i maxabs = new SCElementMaxAbs();
      Ref op = maxabs.pointer();
      cartesian_displacement.element_op(op);
      maxabs_cart_diff = maxabs->result();
      if (maxabs_cart_diff < cartesian_tolerance_) {

          constant_->update_values(mol);
          variable_->update_values(mol);

          return 0;
        }
    }

  ExEnv::err0() << indent
       << "WARNING: IntMolecularCoor::all_to_cartesian(RefSCVector&):"
       << " too many iterations in geometry update" << endl;

  new_internal.print("desired internal coordinates");
  (new_internal
   - old_internal).print("difference of desired and actual coordinates");

  return -1;
}

int
IntMolecularCoor::to_cartesian(const Ref &mol,
                               const RefSCVector&new_internal)
{
  if (new_internal.dim().n() != dim_.n()
      || dvc_.n() != variable_->n() + constant_->n()
      || new_internal.dim().n() != variable_->n()) {
      throw ProgrammingError("to_cartesian: internal error in dim",
                             __FILE__, __LINE__, class_desc());
    }

  RefSCVector all_internal(dvc_,matrixkit_);

  int i,j;

  for (i=0; in(); i++) all_internal(i) = new_internal(i);
  for (j=0; jn(); i++,j++) {
      all_internal(i) = constant_->coor(j)->value();
    }

  int ret = all_to_cartesian(mol, all_internal);

  if (watched_.nonnull()) {
      ExEnv::out0() << endl
           << indent << "Watched coordinate(s):\n" << incindent;
      watched_->update_values(mol);
      watched_->print_details(mol,ExEnv::out0());
      ExEnv::out0() << decindent;
    }
  
  return ret;
}

int
IntMolecularCoor::all_to_internal(const Ref &mol,RefSCVector&internal)
{
  if (internal.dim().n() != dvc_.n()
      || dim_.n() != variable_->n()
      || dvc_.n() != variable_->n() + constant_->n()) {
      throw ProgrammingError("all_to_internal: internal error in dim",
                             __FILE__, __LINE__, class_desc());
    }

  variable_->update_values(mol);
  constant_->update_values(mol);
   
  int n = dim_.n();
  int i;
  for (i=0; icoor(i)->value();
    }
  n = dvc_.n();
  for (int j=0; icoor(j)->value();
    }

  return 0;
}

int
IntMolecularCoor::to_internal(RefSCVector&internal)
{
  if (internal.dim().n() != dim_.n()
      || dim_.n() != variable_->n()) {
      throw ProgrammingError("to_internal: internal error in dim",
                             __FILE__, __LINE__, class_desc());
    }

  variable_->update_values(molecule_);
   
  int n = dim_.n();
  for (int i=0; icoor(i)->value();
    }

  return 0;
}

int
IntMolecularCoor::to_cartesian(RefSCVector&gradient,RefSCVector&internal)
{
  RefSCMatrix bmat(dim_,gradient.dim(),matrixkit_);
  variable_->bmat(molecule_,bmat);

  gradient = bmat.t() * internal;
  
  return 0;
}

// converts the gradient in cartesian coordinates to internal coordinates
int
IntMolecularCoor::to_internal(RefSCVector&internal,RefSCVector&gradient)
{
  RefSCMatrix bmat(dvc_,gradient.dim(),matrixkit_);
  RefSymmSCMatrix bmbt(dvc_,matrixkit_);

  Ref variable_and_constant = new SetIntCoor();
  variable_and_constant->add(variable_);
  variable_and_constant->add(constant_);

  // form the bmatrix
  variable_and_constant->bmat(molecule_,bmat);
  
  // form the inverse of bmatrix * bmatrix_t
  bmbt.assign(0.0);
  bmbt.accumulate_symmetric_product(bmat);
  bmbt = bmbt.gi();

#if OLD_BMAT  
  RefSCVector all_internal = bmbt*bmat*(gradient*8.2388575);
#else
  RefSCVector all_internal = bmbt*bmat*gradient;
#endif  

  // put the variable coordinate gradients into internal
  int n = variable_->n();
  for (int i=0; ibmat(molecule_,bmat);
  cart.accumulate_transform(bmat.t(),internal);
  return 0;
}

int
IntMolecularCoor::to_internal(RefSymmSCMatrix&internal,RefSymmSCMatrix&cart)
{
  // form bmat
  RefSCMatrix bmat(dim_,cart.dim(),matrixkit_);
  variable_->bmat(molecule_,bmat);
  // and (B*B+)^-1
  RefSymmSCMatrix bmbt(dim_,matrixkit_);
  bmbt.assign(0.0);
  bmbt.accumulate_symmetric_product(bmat);
  bmbt = bmbt.gi();

  internal.assign(0.0);
  internal.accumulate_transform(bmbt*bmat,cart);
  return 0;
}

int
IntMolecularCoor::nconstrained()
{
  return fixed_->n();
}

void
IntMolecularCoor::print(ostream& os) const
{
  all_->update_values(molecule_);

  os << indent << "IntMolecularCoor Parameters:\n" << incindent
     << indent << "update_bmat = " << (update_bmat_?"yes":"no") << endl
     << indent << "scale_bonds = " << scale_bonds_ << endl
     << indent << "scale_bends = " << scale_bends_ << endl
     << indent << "scale_tors = " << scale_tors_ << endl
     << indent << "scale_outs = " << scale_outs_ << endl
     << indent << scprintf("symmetry_tolerance = %e\n",symmetry_tolerance_)
     << indent << scprintf("simple_tolerance = %e\n",simple_tolerance_)
     << indent << scprintf("coordinate_tolerance = %e\n",coordinate_tolerance_)
     << indent << "have_fixed_values = " << given_fixed_values_ << endl
     << indent << "max_update_steps = " << max_update_steps_ << endl
     << indent << scprintf("max_update_disp = %f\n",max_update_disp_)
     << indent << "have_fixed_values = " << given_fixed_values_ << endl
     << decindent << endl;

  molecule_->print(os);
  os << endl;

  print_simples(os);
  os << endl;

  if (form_print_variable_) {
      print_variable(os);
      os << endl;
    }

  if (form_print_constant_) {
      print_constant(os);
      os << endl;
    }
}

void
IntMolecularCoor::print_simples(ostream& os) const
{
  if (matrixkit()->messagegrp()->me()==0) {
    if (bonds_->n()) {
      os << indent << "Bonds:\n" << incindent;
      bonds_->print_details(molecule_,os);
      os << decindent;
    }
    if (bends_->n()) {
      os << indent << "Bends:\n" << incindent;
      bends_->print_details(molecule_,os);
      os << decindent;
    }
    if (tors_->n()) {
      os << indent << "Torsions:\n" << incindent;
      tors_->print_details(molecule_,os);
      os << decindent;
    }
    if (outs_->n()) {
      os << indent << "Out of Plane:\n" << incindent;
      outs_->print_details(molecule_,os);
      os << decindent;
    }
    if (extras_->n()) {
      os << indent << "Extras:\n" << incindent;
      extras_->print_details(molecule_,os);
      os << decindent;
    }
    if (fixed_->n()) {
      os << indent << "Fixed:\n" << incindent;
      fixed_->print_details(molecule_,os);
      os << decindent;
    }
    if (followed_.nonnull()) {
      os << indent << "Followed:\n" << incindent;
      followed_->print_details(molecule_,os);
      os << decindent;
    }
    if (watched_.nonnull()) {
      os << indent << "Watched:\n" << incindent;
      watched_->print_details(molecule_,os);
      os << decindent;
    }
  }
}

void
IntMolecularCoor::print_variable(ostream& os) const
{
  if (variable_->n() == 0) return;
  os << indent
     << "Variable Coordinates:" << endl;
  os << incindent;
  variable_->print_details(molecule_,os);
  os << decindent;
}

void
IntMolecularCoor::print_constant(ostream& os) const
{
  if (constant_->n() == 0) return;
  os << indent
     << "Constant Coordinates:" << endl;
  os << incindent;
  constant_->print_details(molecule_,os);
  os << decindent;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/molecule/linip.cc������������������������������������������������������0000644�0013352�0000144�00000011506�07452522321�020632� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// linip.cc
//
// Modifications are
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

/* lin.cc -- implementation of the linear bending internal coordinate classes
 *
 *      THIS SOFTWARE FITS THE DESCRIPTION IN THE U.S. COPYRIGHT ACT OF A
 *      "UNITED STATES GOVERNMENT WORK".  IT WAS WRITTEN AS A PART OF THE
 *      AUTHOR'S OFFICIAL DUTIES AS A GOVERNMENT EMPLOYEE.  THIS MEANS IT
 *      CANNOT BE COPYRIGHTED.  THIS SOFTWARE IS FREELY AVAILABLE TO THE
 *      PUBLIC FOR USE WITHOUT A COPYRIGHT NOTICE, AND THERE ARE NO
 *      RESTRICTIONS ON ITS USE, NOW OR SUBSEQUENTLY.
 *
 *  Author:
 *      E. T. Seidl
 *      Bldg. 12A, Rm. 2033
 *      Computer Systems Laboratory
 *      Division of Computer Research and Technology
 *      National Institutes of Health
 *      Bethesda, Maryland 20892
 *      Internet: seidl@alw.nih.gov
 *      February, 1993
 */

#include 
#include 

#include 
#include 

using namespace sc;

static ClassDesc LinIPSimpleCo_cd(
  typeid(LinIPSimpleCo),"LinIPSimpleCo",1,"public SimpleCo",
  create, create, create);
SimpleCo_IMPL(LinIPSimpleCo)

LinIPSimpleCo::LinIPSimpleCo() : SimpleCo(3)
{
  u2[0] = 1.0; u2[1] = 0.0; u2[2] = 0.0;
}

LinIPSimpleCo::LinIPSimpleCo(const LinIPSimpleCo& s)
  : SimpleCo(3)
{
  *this=s;
}

LinIPSimpleCo::LinIPSimpleCo(const char *refr, int a1, int a2, int a3,
                             const SCVector3 &u)
  : SimpleCo(3,refr), u2(u)
{
  atoms[0]=a1; atoms[1]=a2; atoms[2]=a3;
  u2.normalize();
}

LinIPSimpleCo::~LinIPSimpleCo()
{
}

LinIPSimpleCo::LinIPSimpleCo(const Ref &kv) :
  SimpleCo(kv,3)
{
  for (int i=0; i<3; i++) u2[i] = kv->doublevalue("u",i);
  u2.normalize();
}

LinIPSimpleCo&
LinIPSimpleCo::operator=(const LinIPSimpleCo& s)
{
  if(label_) delete[] label_;
  label_=new char[strlen(s.label_)+1];
  strcpy(label_,s.label_);
  atoms[0]=s.atoms[0]; atoms[1]=s.atoms[1]; atoms[2]=s.atoms[2];
  u2 = s.u2;
  return *this;
}

double
LinIPSimpleCo::calc_intco(Molecule& m, double *bmat, double coeff)
{
  int a=atoms[0]-1; int b=atoms[1]-1; int c=atoms[2]-1;
  SCVector3 u1,u3;

  SCVector3 ra(m.r(a));
  SCVector3 rb(m.r(b));
  SCVector3 rc(m.r(c));

  u1=ra-rb;
  u1.normalize();
  u3=rc-rb;
  u3.normalize();

  double co=u1.dot(u2);
  double co2=u3.dot(u2);

  value_ = pi-acos(co)-acos(co2);

  if (bmat) {
    double uu,ww,vv;
    SCVector3 z1,z2;
    z2 = u2.perp_unit(u1);
    z1 = u1.perp_unit(z2);
    z2 = u3.perp_unit(u2);
    u1 = z2.perp_unit(u3);
    double r1 = ra.dist(rb);
    double r2 = rc.dist(rb);
#if OLD_BMAT
    r1 *= bohr;
    r2 *= bohr;
#endif    
    for (int j=0; j < 3; j++) {
      uu=z1[j]/r1;
      ww=u1[j]/r2;
      vv = -uu-ww;
      bmat[a*3+j] += coeff*uu;
      bmat[b*3+j] += coeff*vv;
      bmat[c*3+j] += coeff*ww;
    }
  }

  return value_;
}

double
LinIPSimpleCo::calc_force_con(Molecule&m)
{
  int a=atoms[1]-1; int b=atoms[0]-1; int c=atoms[2]-1;

  SCVector3 ra(m.r(a));
  SCVector3 rb(m.r(b));
  SCVector3 rc(m.r(c));

  double rad_ab =   m.atominfo()->atomic_radius(m.Z(a))
                  + m.atominfo()->atomic_radius(m.Z(b));

  double rad_ac =   m.atominfo()->atomic_radius(m.Z(a))
                  + m.atominfo()->atomic_radius(m.Z(c));

  double r_ab = ra.dist(rb);
  double r_ac = ra.dist(rc);

  double k = 0.089 + 0.11/pow((rad_ab*rad_ac),-0.42) *
                           exp(-0.44*(r_ab+r_ac-rad_ab-rad_ac));

#if OLD_BMAT
  // return force constant in mdyn*ang/rad^2
  return k*4.359813653;
#else  
  return k;
#endif  
}

const char *
LinIPSimpleCo::ctype() const
{
  return "LINIP";
}

double
LinIPSimpleCo::radians() const
{
  return value_;
}

double
LinIPSimpleCo::degrees() const
{
  return value_*rtd;
}

double
LinIPSimpleCo::preferred_value() const
{
  return value_*rtd;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/molecule/linkage.h�����������������������������������������������������0000644�0013352�0000144�00000004201�10271207412�020757� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// linkage.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_molecule_linkage_h
#define _chemistry_molecule_linkage_h

#include 
#include 
#include 
#include 
#include 
#include 

#include 
#include 
#include 

namespace sc {

static ForceLink molecule_force_link_a_;
static ForceLink molecule_force_link_b_;
static ForceLink molecule_force_link_c_;
static ForceLink molecule_force_link_d_;
static ForceLink molecule_force_link_e_;
static ForceLink molecule_force_link_f_;
static ForceLink molecule_force_link_g_;
static ForceLink molecule_force_link_h_;
static ForceLink molecule_force_link_i_;
static ForceLink molecule_force_link_j_;
static ForceLink molecule_force_link_k_;
static ForceLink molecule_force_link_l_;

}

#endif
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/molecule/linop.cc������������������������������������������������������0000644�0013352�0000144�00000011446�07452522321�020643� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// linop.cc
//
// Modifications are
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

/* lin.cc -- implementation of the linear bending internal coordinate classes
 *
 *      THIS SOFTWARE FITS THE DESCRIPTION IN THE U.S. COPYRIGHT ACT OF A
 *      "UNITED STATES GOVERNMENT WORK".  IT WAS WRITTEN AS A PART OF THE
 *      AUTHOR'S OFFICIAL DUTIES AS A GOVERNMENT EMPLOYEE.  THIS MEANS IT
 *      CANNOT BE COPYRIGHTED.  THIS SOFTWARE IS FREELY AVAILABLE TO THE
 *      PUBLIC FOR USE WITHOUT A COPYRIGHT NOTICE, AND THERE ARE NO
 *      RESTRICTIONS ON ITS USE, NOW OR SUBSEQUENTLY.
 *
 *  Author:
 *      E. T. Seidl
 *      Bldg. 12A, Rm. 2033
 *      Computer Systems Laboratory
 *      Division of Computer Research and Technology
 *      National Institutes of Health
 *      Bethesda, Maryland 20892
 *      Internet: seidl@alw.nih.gov
 *      February, 1993
 */

#include 
#include 

#include 
#include 

using namespace sc;

static ClassDesc LinOPSimpleCo_cd(
  typeid(LinOPSimpleCo),"LinOPSimpleCo",1,"public SimpleCo",
  create, create, create);
SimpleCo_IMPL(LinOPSimpleCo)

LinOPSimpleCo::LinOPSimpleCo() : SimpleCo(3)
{
  u2[0] = 0.0; u2[1] = 1.0; u2[2] = 0.0;
}

LinOPSimpleCo::LinOPSimpleCo(const LinOPSimpleCo& s)
  : SimpleCo(3)
{
  *this=s;
}

LinOPSimpleCo::LinOPSimpleCo(const char *refr, int a1, int a2, int a3,
                             const SCVector3 &u)
  : SimpleCo(3,refr), u2(u)
{
  atoms[0]=a1; atoms[1]=a2; atoms[2]=a3;
  u2.normalize();
}

LinOPSimpleCo::LinOPSimpleCo(const Ref &kv) :
  SimpleCo(kv,3)
{
  for (int i=0; i<3; i++) u2[i] = kv->doublevalue("u",i);
  u2.normalize();
}

LinOPSimpleCo::~LinOPSimpleCo()
{
}

LinOPSimpleCo&
LinOPSimpleCo::operator=(const LinOPSimpleCo& s)
{
  if(label_) delete[] label_;
  label_=new char[strlen(s.label_)+1];
  strcpy(label_,s.label_);
  atoms[0]=s.atoms[0]; atoms[1]=s.atoms[1]; atoms[2]=s.atoms[2];
  atoms[3]=s.atoms[3];
  u2 = s.u2;
  return *this;
}

double
LinOPSimpleCo::calc_intco(Molecule& m, double *bmat, double coeff)
{
  int a=atoms[0]-1; int b=atoms[1]-1; int c=atoms[2]-1;
  SCVector3 u1,u3,z1;

  SCVector3 ra(m.r(a));
  SCVector3 rb(m.r(b));
  SCVector3 rc(m.r(c));

  u1=ra-rb;
  u1.normalize();
  u3=rc-rb;
  u3.normalize();

  z1 = u2.perp_unit(u1);

  double co=u1.dot(z1);
  double co2=u3.dot(z1);

  value_ = pi-acos(co)-acos(co2);

  if (bmat) {
    double uu,vv,ww;
    SCVector3 z2;
    z2 = u3.perp_unit(u2);
    double r1 = ra.dist(rb);
    double r2 = rc.dist(rb);
#if OLD_BMAT
    r1 *= bohr;
    r2 *= bohr;
#endif    
    for (int j=0; j < 3; j++) {
      uu=z1[j]/r1;
      ww=z2[j]/r2;
      vv = -uu-ww;
      bmat[a*3+j] += coeff*uu;
      bmat[b*3+j] += coeff*vv;
      bmat[c*3+j] += coeff*ww;
    }
  }

  return value_;
}

double
LinOPSimpleCo::calc_force_con(Molecule&m)
{
  int a=atoms[1]-1; int b=atoms[0]-1; int c=atoms[2]-1;

  SCVector3 ra(m.r(a));
  SCVector3 rb(m.r(b));
  SCVector3 rc(m.r(c));

  double rad_ab =   m.atominfo()->atomic_radius(m.Z(a))
                  + m.atominfo()->atomic_radius(m.Z(b));

  double rad_ac =   m.atominfo()->atomic_radius(m.Z(a))
                  + m.atominfo()->atomic_radius(m.Z(c));

  double r_ab = ra.dist(rb);
  double r_ac = ra.dist(rc);

  double k = 0.089 + 0.11/pow((rad_ab*rad_ac),-0.42) *
                           exp(-0.44*(r_ab+r_ac-rad_ab-rad_ac));

#if OLD_BMAT
  // return force constant in mdyn*ang/rad^2
  return k*4.359813653;
#else  
  return k;
#endif  
}

const char *
LinOPSimpleCo::ctype() const
{
  return "LINOP";
}

double
LinOPSimpleCo::radians() const
{
  return value_;
}

double
LinOPSimpleCo::degrees() const
{
  return value_*rtd;
}

double
LinOPSimpleCo::preferred_value() const
{
  return value_*rtd;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/molecule/localdef.h����������������������������������������������������0000644�0013352�0000144�00000005613�10243243117�021127� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// localdef.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

// some inline functions for dealing with 3 dimensional vectors

#ifndef _localdef_h
#define _localdef_h

#include 

namespace sc {

static const double pi=M_PI;
static const double pih=M_PI_2;
static const double tpi=2.0*pi;

static const double bohr = 0.52917706;

// /////////////////////////////////////////////////////////

static inline void
delta(double u[], const double a[], const double b[])
{
  u[0]=a[0]-b[0];
  u[1]=a[1]-b[1];
  u[2]=a[2]-b[2];
}

// /////////////////////////////////////////////////////////

// returns the distance between two points
static inline double
dist(const double a[], const double b[])
{
  double x,y,z;
  return (sqrt((x=a[0]-b[0])*x + (y=a[1]-b[1])*y + (z=a[2]-b[2])*z));
}

// /////////////////////////////////////////////////////////

// given sin(x) returns cos(x) 
static inline double
s2(double x)
{
  double tmp = 1.0 - x*x;
  if (tmp < 0.0) tmp = 0.0;
  return sqrt(tmp);
}

// /////////////////////////////////////////////////////////

// returns the dot product for two vectors
static inline double
scalar(const double a[], const double b[])
{
  double x = a[0]*b[0];
  double x1 = a[1]*b[1];
  x += a[2]*b[2];
  return x+x1;
}

// /////////////////////////////////////////////////////////

// given vectors a and b, returns a unit vector directed along the difference
// of the two vectors
static inline void
norm(double u[], const double a[], const double b[])
{
  delta(u,a,b);
  double x = 1.0/sqrt(scalar(u,u));
  u[0] *= x; u[1] *= x; u[2] *= x;
}

// /////////////////////////////////////////////////////////

// given two vectors, returns the normalized cross product of those vectors
static inline void
normal(const double a[], const double b[], double w[])
{
  w[0] = a[1]*b[2]-a[2]*b[1];
  w[1] = a[2]*b[0]-a[0]*b[2];
  w[2] = a[0]*b[1]-a[1]*b[0];
  double x = 1.0/sqrt(scalar(w,w));
  w[0] *= x; w[1] *= x; w[2] *= x;
}

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
���������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/molecule/molecule.cc���������������������������������������������������0000644�0013352�0000144�00000110614�10406653500�021321� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// molecule.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

//////////////////////////////////////////////////////////////////////////
// Molecule

static ClassDesc Molecule_cd(
  typeid(Molecule),"Molecule",6,"public SavableState",
  create, create, create);

Molecule::Molecule():
  natoms_(0), r_(0), Z_(0), charges_(0), mass_(0), labels_(0)
{
  pg_ = new PointGroup;
  atominfo_ = new AtomInfo();
  geometry_units_ = new Units("bohr");
  nuniq_ = 0;
  equiv_ = 0;
  nequiv_ = 0;
  atom_to_uniq_ = 0;
  q_Z_ = atominfo_->string_to_Z("Q");
  include_q_ = false;
  include_qq_ = false;
  init_symmetry_info();
}

Molecule::Molecule(const Molecule& mol):
 natoms_(0), r_(0), Z_(0), charges_(0), mass_(0), labels_(0)
{
  nuniq_ = 0;
  equiv_ = 0;
  nequiv_ = 0;
  atom_to_uniq_ = 0;
  *this=mol;
}

Molecule::~Molecule()
{
  clear();
}

void
Molecule::clear()
{
  if (r_) {
      delete[] r_[0];
      delete[] r_;
      r_ = 0;
    }
  if (labels_) {
      for (int i=0; i&input):
 natoms_(0), r_(0), Z_(0), charges_(0), mass_(0), labels_(0)
{
  nuniq_ = 0;
  equiv_ = 0;
  nequiv_ = 0;
  atom_to_uniq_ = 0;

  KeyValValueboolean kvfalse(0);
  include_q_ = input->booleanvalue("include_q",kvfalse);
  include_qq_ = input->booleanvalue("include_qq",kvfalse);

  atominfo_ << input->describedclassvalue("atominfo");
  if (atominfo_.null()) atominfo_ = new AtomInfo;
  q_Z_ = atominfo_->string_to_Z("Q");
  if (input->exists("pdb_file")) {
      geometry_units_ = new Units("angstrom");
      char* filename = input->pcharvalue("pdb_file");
      read_pdb(filename);
      delete[] filename;
    }
  else {
      // check for old style units input first
      if (input->booleanvalue("angstrom")
          ||input->booleanvalue("angstroms")
          ||input->booleanvalue("aangstrom")
          ||input->booleanvalue("aangstroms")) {
          geometry_units_ = new Units("angstrom");
        }
      // check for new style units input
      else {
          geometry_units_ = new Units(input->pcharvalue("unit"),
                                      Units::Steal);
        }
        
      double conv = geometry_units_->to_atomic_units();

      // get the number of atoms and make sure that the geometry and the
      // atoms array have the same number of atoms.
      // right now we read in the unique atoms...then we will symmetrize.
      // the length of atoms must still equal the length of geometry, but
      // we'll try to set up atom_labels such that different lengths are
      // possible
      int natom = input->count("geometry");
      if (natom != input->count("atoms")) {
          throw InputError("size of \"geometry\" != size of \"atoms\"",
                           __FILE__, __LINE__, 0, 0, class_desc());
        }

      int i;
      for (i=0; ibooleanvalue("ghost",i);
          double charge = input->doublevalue("charge",i);
          int have_charge = input->error() == KeyVal::OK;
          if (ghost) {
              have_charge = 1;
              charge = 0.0;
            }
          add_atom(atominfo_->string_to_Z(name = input->pcharvalue("atoms",i)),
                   input->doublevalue("geometry",i,0)*conv,
                   input->doublevalue("geometry",i,1)*conv,
                   input->doublevalue("geometry",i,2)*conv,
                   label = input->pcharvalue("atom_labels",i),
                   input->doublevalue("mass",i),
                   have_charge, charge
              );
          delete[] name;
          delete[] label;
        }
    }

  char *symmetry = input->pcharvalue("symmetry");
  double symtol = input->doublevalue("symmetry_tolerance",
                                     KeyValValuedouble(1.0e-4));
  nuniq_ = 0;
  equiv_ = 0;
  nequiv_ = 0;
  atom_to_uniq_ = 0;
  if (symmetry && !strcmp(symmetry,"auto")) {
      set_point_group(highest_point_group(symtol), symtol*10.0);
    }
  else {
      pg_ = new PointGroup(input);

      // translate to the origin of the symmetry frame
      double r[3];
      for (int i=0; i<3; i++) {
          r[i] = -pg_->origin()[i];
          pg_->origin()[i] = 0;
        }
      translate(r);

      if (input->booleanvalue("redundant_atoms")) {
          init_symmetry_info();
          cleanup_molecule(symtol);
        }
      else {
          symmetrize();
          // In case we were given redundant atoms, clean up
          // the geometry so the symmetry is exact.
          cleanup_molecule(symtol);
        }
    }
  delete[] symmetry;
}

Molecule&
Molecule::operator=(const Molecule& mol)
{
  clear();

  pg_ = new PointGroup(*(mol.pg_.pointer()));
  atominfo_ = mol.atominfo_;
  geometry_units_ = new Units(mol.geometry_units_->string_rep());

  q_Z_ = mol.q_Z_;
  include_q_ = mol.include_q_;
  include_qq_ = mol.include_qq_;
  q_atoms_ = mol.q_atoms_;
  non_q_atoms_ = mol.non_q_atoms_;

  natoms_ = mol.natoms_;

  if (natoms_) {
      if (mol.mass_) {
          mass_ = new double[natoms_];
          memcpy(mass_,mol.mass_,natoms_*sizeof(double));
        }
      if (mol.charges_) {
          charges_ = new double[natoms_];
          memcpy(charges_,mol.charges_,natoms_*sizeof(double));
        }
      if (mol.labels_) {
          labels_ = new char *[natoms_];
          for (int i=0; ifrom_atomic_units();

  if (print_pg) pg_->print(os);
  if (print_unit && geometry_units_->string_rep()) {
      os << indent
         << "unit = \"" << geometry_units_->string_rep() << "\""
         << endl;
    }
  os << indent << "{";
  if (number_atoms) os << scprintf("%3s", "n");
  os << scprintf(" %5s", "atoms");
  if (labels_) os << scprintf(" %11s", "atom_labels");
  int int_charges = 1;
  if (charges_) {
      for (i=0;iformula() << endl;
  delete mf;

  os << indent << "molecule: (" << endl;
  os << incindent;
  print_parsedkeyval(os);
  os << decindent;
  os << indent << ")" << endl;

  os << indent << "Atomic Masses:" << endl;
  for (i=0; i()) < 4) {
      throw FileOperationFailed("cannot restore from old molecules",
                                __FILE__, __LINE__, 0,
                                FileOperationFailed::Corrupt,
                                class_desc());
    }
  if (si.version(::class_desc()) < 6) {
    include_q_ = false;
    include_qq_ = false;
    }
  else {
    si.get(include_q_);
    si.get(include_qq_);
  }
  si.get(natoms_);
  pg_ << SavableState::restore_state(si);
  geometry_units_ << SavableState::restore_state(si);
  atominfo_ << SavableState::restore_state(si);
  if (natoms_) {
      si.get(Z_);
      r_ = new double*[natoms_];
      r_[0] = new double[natoms_*3];
      si.get_array_double(r_[0],natoms_*3);
      for (int i=1; i()) > 4) {
          si.get(charges_);
        }
      else {
          charges_ = 0;
        }
    }
  int test;
  si.get(test);
  if (test) {
      mass_ = new double[natoms_];
      si.get_array_double(mass_, natoms_);
    }
  si.get(test);
  if (test){
      labels_ = new char*[natoms_];
      for (int i=0; i&ppg, double tol)
{
  ExEnv::out0() << indent
       << "Molecule: setting point group to " << ppg->symbol()
       << endl;
  pg_ = new PointGroup(*ppg.pointer());

  double r[3];
  for (int i=0; i<3; i++) {
      r[i] = -pg_->origin()[i];
      pg_->origin()[i] = 0;
    }
  translate(r);

  clear_symmetry_info();
  init_symmetry_info();

  cleanup_molecule(tol);
}

Ref
Molecule::point_group() const
{
  return pg_;
}

SCVector3
Molecule::center_of_mass() const
{
  SCVector3 ret;
  double M;

  ret = 0.0;
  M = 0.0;

  for (int i=0; i < natom(); i++) {
    double m = mass(i);
    ret += m * SCVector3(r(i));
    M += m;
  }

  ret *= 1.0/M;

  return ret;
}

double
Molecule::nuclear_repulsion_energy()
{
  double e=0.0;

  // non_q non_q terms
  for (int ii=1; ii < non_q_atoms_.size(); ii++) {
      int i = non_q_atoms_[ii];
      SCVector3 ai(r(i));
      double Zi = charge(i);
    
      for (int jj=0; jj < ii; jj++) {
          int j = non_q_atoms_[jj];
          SCVector3 aj(r(j));
          e += Zi * charge(j) / ai.dist(aj);
        }
    }

  // non_q q terms
  for (int ii=0; ii < q_atoms_.size(); ii++) {
      int i = q_atoms_[ii];
      SCVector3 ai(r(i));
      double Zi = charge(i);
    
      for (int jj=0; jj < non_q_atoms_.size(); jj++) {
          int j = non_q_atoms_[jj];
          SCVector3 aj(r(j));
          e += Zi * charge(j) / ai.dist(aj);
        }
    }

  if (include_qq_) {
      // q q terms
      for (int ii=1; ii < q_atoms_.size(); ii++) {
          int i = q_atoms_[ii];
          SCVector3 ai(r(i));
          double Zi = charge(i);
    
          for (int jj=0; jj < ii; jj++) {
              int j = q_atoms_[jj];
              SCVector3 aj(r(j));
              e += Zi * charge(j) / ai.dist(aj);
            }
        }
    }

  return e;
}

void
Molecule::nuclear_repulsion_1der(int center, double xyz[3])
{
  int i,j,k;
  double rd[3],r2;
  double factor;

  xyz[0] = 0.0;
  xyz[1] = 0.0;
  xyz[2] = 0.0;

  SCVector3 r_center(r(center));
  double Z_center = charge(center);
  bool center_is_Q = (atom_symbol(center) == "Q");

  // this handles center = Q or non_Q and atom = non_Q
  for (int ii=0; ii < non_q_atoms_.size(); ii++) {
    int i = non_q_atoms_[ii];
    if (i == center) continue;
    SCVector3 r_i(r(i));

    r2 = 0.0;
    for (k=0; k < 3; k++) {
      rd[k] = r_center[k] - r_i[k];
      r2 += rd[k]*rd[k];
    }
    factor = - Z_center * charge(i) * pow(r2,-1.5);
    for (k=0; k<3; k++) {
      xyz[k] += factor * rd[k];
    }
  }

  // this handles center = Q or non_Q and atom = Q
  for (int ii=0; ii < q_atoms_.size(); ii++) {
    int i = q_atoms_[ii];
    if (i == center || (!include_qq_ && center_is_Q)) continue;
    SCVector3 r_i(r(i));

    r2 = 0.0;
    for (k=0; k < 3; k++) {
      rd[k] = r_center[k] - r_i[k];
      r2 += rd[k]*rd[k];
    }
    factor = - Z_center * charge(i) * pow(r2,-1.5);
    for (k=0; k<3; k++) {
      xyz[k] += factor * rd[k];
    }
  }
}

void
Molecule::nuclear_charge_efield(const double *charges,
                                const double *position, double *efield)
{
  double tmp;
  double rd[3];

  for (int i=0; i<3; i++) efield[i] = 0.0;

  if (include_q_) {
    for (int i=0; i &pg, double tol)
{
  pg_ = new PointGroup(pg);

  // translate to the origin of the symmetry frame
  double r[3];
  for (int i=0; i<3; i++) {
      r[i] = -pg_->origin()[i];
      pg_->origin()[i] = 0;
    }
  translate(r);

  symmetrize(tol);
}

// We are given a molecule which may or may not have just the symmetry
// distinct atoms in it.  We have to go through the existing set of atoms,
// perform each symmetry operation in the point group on each of them, and
// then add the new atom if it isn't in the list already

void
Molecule::symmetrize(double tol)
{
  // if molecule is c1, don't do anything
  if (!strcmp(this->point_group()->symbol(),"c1")) {
    init_symmetry_info();
    return;
    }

  clear_symmetry_info();

  Molecule *newmol = new Molecule(*this);
  
  CharacterTable ct = this->point_group()->char_table();

  SCVector3 np;
  SymmetryOperation so;
  
  for (int i=0; i < natom(); i++) {
    SCVector3 ac(r(i));

    for (int g=0; g < ct.order(); g++) {
      so = ct.symm_operation(g);
      for (int ii=0; ii < 3; ii++) {
        np[ii]=0;
        for (int jj=0; jj < 3; jj++) np[ii] += so(ii,jj) * ac[jj];
      }

      int atom = newmol->atom_at_position(np.data(), tol);
      if (atom < 0) {
        newmol->add_atom(Z_[i],np[0],np[1],np[2],label(i));
      }
      else {
        if (Z(i) != newmol->Z(atom)
            || fabs(mass(i)-newmol->mass(atom))>1.0e-10) {
            throw ToleranceExceeded("symmetrize: atom mismatch",
                                    __FILE__, __LINE__,
                                    1.0e-10, fabs(mass(i)-newmol->mass(atom)),
                                    class_desc());
        }
      }
    }
  }
  
  Ref saved_units = geometry_units_;
  *this = *newmol;
  geometry_units_ = saved_units;
  delete newmol;

  init_symmetry_info();
}

void
Molecule::translate(const double *r)
{
  for (int i=0; i < natom(); i++) {
    r_[i][0] += r[0];
    r_[i][1] += r[1];
    r_[i][2] += r[2];
  }
}

// move the molecule to the center of mass
void
Molecule::move_to_com()
{
  SCVector3 com = -center_of_mass();
  translate(com.data());
}

// find the 3 principal coordinate axes, and rotate the molecule to be 
// aligned along them.  also rotate the symmetry frame contained in point_group
void
Molecule::transform_to_principal_axes(int trans_frame)
{
  // mol_move_to_com(mol);

  double *inert[3], inert_dat[9], *evecs[3], evecs_dat[9];
  double evals[3];

  int i,j,k;
  for (i=0; i < 3; i++) {
    inert[i] = &inert_dat[i*3];
    evecs[i] = &evecs_dat[i*3];
  }
  memset(inert_dat,'\0',sizeof(double)*9);
  memset(evecs_dat,'\0',sizeof(double)*9);

  for (i=0; i < natom(); i++) {
    SCVector3 ac(r(i));
    double m=mass(i);
    inert[0][0] += m * (ac[1]*ac[1] + ac[2]*ac[2]);
    inert[1][0] -= m * ac[0]*ac[1];
    inert[1][1] += m * (ac[0]*ac[0] + ac[2]*ac[2]);
    inert[2][0] -= m * ac[0]*ac[2];
    inert[2][1] -= m * ac[1]*ac[2];
    inert[2][2] += m * (ac[0]*ac[0] + ac[1]*ac[1]);
  }

  inert[0][1] = inert[1][0];
  inert[0][2] = inert[2][0];
  inert[1][2] = inert[2][1];

 // cleanup inert
  for (i=0; i < 3; i++) {
    for (int j=0; j <= i; j++) {
      if (fabs(inert[i][j]) < 1.0e-5) {
        inert[i][j]=inert[j][i]=0.0;
      }
    }
  }

  cmat_diag(inert, evals, evecs, 3, 1, 1e-14);

 // cleanup evecs
  for (i=0; i < 3; i++) {
    for (int j=0; j < 3; j++) {
      if (fabs(evecs[i][j]) < 1.0e-5) {
        evecs[i][j]=0.0;
      }
    }
  }

  for (i=0; isymm_frame();

  for (i=0; i < 3; i++) {
    for (int j=0; j < 3; j++) {
      double t=0;
      for (int k=0; k < 3; k++) t += tso[k][j]*evecs[k][i];
      pg_->symm_frame()[i][j] = t;
    }
  }
}

void
Molecule::transform_to_symmetry_frame()
{
  int i,j,k;
  double t[3][3];

  SymmetryOperation tso=point_group()->symm_frame();

  for (i=0; i<3; i++) {
      for (j=0; j<3; j++) {
          t[i][j] = tso[i][j];
        }
    }

  for (i=0; isymm_frame()[i][j] = e;
        }
    }
}

// given a molecule, make sure that equivalent centers have coordinates
// that really map into each other

void
Molecule::cleanup_molecule(double tol)
{
  // if symmetry is c1, do nothing else
  if (!strcmp(point_group()->symbol(),"c1")) return;

  int i;
  SCVector3 up,np,ap;
  SymmetryOperation so;
  CharacterTable ct = point_group()->char_table();

  // first clean up the unique atoms by replacing each coordinate with the
  // average of coordinates obtained by applying all symmetry operations to
  // the original atom, iff the new atom ends up near the original atom
  for (i=0; i < nunique(); i++) {
      // up will store the original coordinates of unique atom i
      up = r(unique(i));
      // ap will hold the average coordinate (times the number of coordinates)
      // initialize it to the E result
      ap = up;
      int ncoor = 1;
      // loop through all sym ops except E
      for (int g=1; g < ct.order(); g++) {
          so = ct.symm_operation(g);
          for (int ii=0; ii < 3; ii++) {
              np[ii]=0;
              for (int jj=0; jj < 3; jj++) np[ii] += so(ii,jj) * up[jj];
            }
          if (np.dist(up) < 0.1) {
              for (int jj=0; jj < 3; jj++) ap[jj] += np[jj];
              ncoor++;
            }
        }
      // replace the unique coordinate with the average coordinate
      r_[unique(i)][0] = ap[0] / ncoor;
      r_[unique(i)][1] = ap[1] / ncoor;
      r_[unique(i)][2] = ap[2] / ncoor;
    }

  // find the atoms equivalent to each unique atom and eliminate
  // numerical errors that may be in the equivalent atom's coordinates

  // loop through unique atoms
  for (i=0; i < nunique(); i++) {
      // up will store the coordinates of unique atom i
      up = r(unique(i));

      // loop through all sym ops except E
      for (int g=1; g < ct.order(); g++) {
          so = ct.symm_operation(g);
          for (int ii=0; ii < 3; ii++) {
              np[ii]=0;
              for (int jj=0; jj < 3; jj++) np[ii] += so(ii,jj) * up[jj];
            }

          // loop through equivalent atoms
          int found = 0;
          for (int j=0; j < natom(); j++) {
              // see if j is generated from i
              if (np.dist(SCVector3(r(j))) < tol) {
                  r_[j][0] = np[0];
                  r_[j][1] = np[1];
                  r_[j][2] = np[2];
                  found = 1;
                }
            }
          if (!found) {
              SCException ex("cleanup: couldn't find atom",
                             __FILE__, __LINE__, class_desc());
              try {
                  ex.elaborate()
                      << "couldn't find atom at " << np << endl
                      << "transforming uniq atom " << i << " at " << up << endl
                      << "with symmetry op " << g << ":" << endl;
                  so.print(ex.elaborate());
                }
              catch (...) {}
              throw ex;
            }
        }
    }

}

///////////////////////////////////////////////////////////////////
// Compute the principal axes and the principal moments of inertia
///////////////////////////////////////////////////////////////////

void
Molecule::principal_moments_of_inertia(double *evals, double **evecs) const
{

  // The principal moments of inertia are computed in amu*angstrom^2
  // evals: principal moments of inertia
  // evecs: principal axes (optional argument)

  Ref units = new Units("angstroms * angstroms");
  double au_to_angs = units->from_atomic_units();

  double *inert[3];  // inertia tensor

  int i, j;
  int delete_evecs = 0;

  // (allocate and) initialize evecs, evals, and inert
  if (!evecs) {
    evecs = new double*[3];
    for (i=0; i<3; i++) evecs[i] = new double[3];
    delete_evecs = 1;
    }
  for (i=0; i<3; i++) {
    inert[i] = new double[3];
    memset(inert[i],'\0',sizeof(double)*3);
    memset(evecs[i],'\0',sizeof(double)*3);
    }
  memset(evals,'\0',sizeof(double)*3);

  SCVector3 com = center_of_mass();

  // compute inertia tensor
  SCVector3 ac;
  for (i=0; i 2) n += 2;
      if (z > 10) n += 8;
      if (z > 18) n += 8;
      if (z > 30) n += 10;
      if (z > 36) n += 8;
      if (z > 48) n += 10;
      if (z > 54) n += 8;
      if (z > 72) {
          throw LimitExceeded("n_core_electrons: atomic number too large",
                                   __FILE__, __LINE__, 72, z, class_desc());
        }
    }
  return n;
}

int
Molecule::max_z()
{
  int i, maxz=0;
  for (i=0; imaxz) maxz = z;
    }
  return maxz;
}

void
Molecule::read_pdb(const char *filename)
{
  clear();
  ifstream in(filename);
  Ref units = new Units("angstrom");
  while (in.good()) {
      const int max_line = 80;
      char line[max_line];
      in.getline(line,max_line);
      char *endofline = (char*) memchr(line, 0, max_line);
      if (endofline) memset(endofline, ' ', &line[max_line-1] - endofline);
      if (!in.good()) break;
      if (strncmp(line,"ATOM  ",6) == 0
          ||strncmp(line,"HETATM",6) == 0) {

          char element[3];
          strncpy(element,&line[76],2); element[2] = '\0';
          char name[5];
          strncpy(name,&line[12],4); name[4] = '\0';
          if (element[0]==' '&&element[1]==' ') {
              // no element was given so get the element from the atom name
              if (name[0]!=' '&&name[3]!=' ') {
                  // some of the atom label may have been
                  // pushed over into the element fields
                  // so check the residue
                  char resName[4];
                  strncpy(resName,&line[17],3); resName[3] = '\0';
                  if (strncmp(line,"ATOM  ",6)==0&&(0
                      ||strcmp(resName,"ALA")==0||strcmp(resName,"A  ")==0
                      ||strcmp(resName,"ARG")==0||strcmp(resName,"R  ")==0
                      ||strcmp(resName,"ASN")==0||strcmp(resName,"N  ")==0
                      ||strcmp(resName,"ASP")==0||strcmp(resName,"D  ")==0
                      ||strcmp(resName,"ASX")==0||strcmp(resName,"B  ")==0
                      ||strcmp(resName,"CYS")==0||strcmp(resName,"C  ")==0
                      ||strcmp(resName,"GLN")==0||strcmp(resName,"Q  ")==0
                      ||strcmp(resName,"GLU")==0||strcmp(resName,"E  ")==0
                      ||strcmp(resName,"GLX")==0||strcmp(resName,"Z  ")==0
                      ||strcmp(resName,"GLY")==0||strcmp(resName,"G  ")==0
                      ||strcmp(resName,"HIS")==0||strcmp(resName,"H  ")==0
                      ||strcmp(resName,"ILE")==0||strcmp(resName,"I  ")==0
                      ||strcmp(resName,"LEU")==0||strcmp(resName,"L  ")==0
                      ||strcmp(resName,"LYS")==0||strcmp(resName,"K  ")==0
                      ||strcmp(resName,"MET")==0||strcmp(resName,"M  ")==0
                      ||strcmp(resName,"PHE")==0||strcmp(resName,"F  ")==0
                      ||strcmp(resName,"PRO")==0||strcmp(resName,"P  ")==0
                      ||strcmp(resName,"SER")==0||strcmp(resName,"S  ")==0
                      ||strcmp(resName,"THR")==0||strcmp(resName,"T  ")==0
                      ||strcmp(resName,"TRP")==0||strcmp(resName,"W  ")==0
                      ||strcmp(resName,"TYR")==0||strcmp(resName,"Y  ")==0
                      ||strcmp(resName,"VAL")==0||strcmp(resName,"V  ")==0
                      ||strcmp(resName,"A  ")==0
                      ||strcmp(resName,"+A ")==0
                      ||strcmp(resName,"C  ")==0
                      ||strcmp(resName,"+C ")==0
                      ||strcmp(resName,"G  ")==0
                      ||strcmp(resName,"+G ")==0
                      ||strcmp(resName,"I  ")==0
                      ||strcmp(resName,"+I ")==0
                      ||strcmp(resName,"T  ")==0
                      ||strcmp(resName,"+T ")==0
                      ||strcmp(resName,"U  ")==0
                      ||strcmp(resName,"+U ")==0
                      )) {
                      // there no two letter elements for these cases
                      element[0] = name[0];
                      element[1] = '\0';
                    }
                }
              else {
                  strncpy(element,name,2); element[2] = '\0';
                }
            }
          if (element[0] == ' ') {
              element[0] = element[1];
              element[1] = '\0';
            }

          int Z = atominfo_->string_to_Z(element);

          char field[9];
          strncpy(field,&line[30],8); field[8] = '\0';
          double x = atof(field);
          strncpy(field,&line[38],8); field[8] = '\0';
          double y = atof(field);
          strncpy(field,&line[46],8); field[8] = '\0';
          double z = atof(field);
          add_atom(Z,
                   x*units->to_atomic_units(),
                   y*units->to_atomic_units(),
                   z*units->to_atomic_units());
        }
      else {
        // skip to next record
        }
    }
}

void
Molecule::print_pdb(ostream& os, char *title) const
{
  Ref u = new Units("angstrom");
  double bohr = u->from_atomic_units();

  if (title)
      os << scprintf("%-10s%-60s\n","COMPND",title);
  else
      os << scprintf("%-10s%-60s\n","COMPND","Title");

  if (title)
      os << scprintf("REMARK   %s\n", title);

  int i;
  for (i=0; i < natom(); i++) {
    char symb[4];
    std::string symbol(atom_symbol(i));
    sprintf(symb,"%s1",symbol.c_str());

    os << scprintf(
        "HETATM%5d  %-3s UNK %5d    %8.3f%8.3f%8.3f  0.00  0.00   0\n",
        i+1, symb, 0, r(i,0)*bohr, r(i,1)*bohr, r(i,2)*bohr);
  }

  for (i=0; i < natom(); i++) {
    double at_rad_i = atominfo_->atomic_radius(Z_[i]);
    SCVector3 ai(r(i));

    os << scprintf("CONECT%5d",i+1);

    for (int j=0; j < natom(); j++) {

      if (j==i) continue;

      double at_rad_j = atominfo_->atomic_radius(Z_[j]);
      SCVector3 aj(r(j));

      if (ai.dist(aj) < 1.1*(at_rad_i+at_rad_j))
          os << scprintf("%5d",j+1);
    }

    os << endl;
  }

  os << "END" << endl;
  os.flush();
}

double
Molecule::mass(int atom) const
{
  if (!mass_ || mass_[atom] == 0) {
      return atominfo_->mass(Z_[atom]);
    }
  return mass_[atom];
}

const char *
Molecule::label(int atom) const
{
  if (!labels_) return 0;
  return labels_[atom];
}

std::string
Molecule::atom_name(int iatom) const
{
  return atominfo_->name(Z_[iatom]);
}

std::string
Molecule::atom_symbol(int iatom) const
{
  return atominfo_->symbol(Z_[iatom]);
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
��������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/molecule/molecule.h����������������������������������������������������0000644�0013352�0000144�00000043023�10406604473�021167� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// molecule.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_molecule_molecule_h
#define _chemistry_molecule_molecule_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

namespace sc {

/**
The Molecule class contains information about molecules.  It has a
KeyVal constructor that can create a new molecule from either a
PDB file or from a list of Cartesian coordinates.

The following ParsedKeyVal input reads from the PDB
file h2o.pdb:

molecule: (
   pdb_file = "h2o.pdb"
 )



The following input explicitly gives the atom coordinates, using the
ParsedKeyVal table notation:

molecule: (
    unit=angstrom
    { atom_labels atoms           geometry            } = {
          O1         O   [ 0.000000000 0  0.369372944 ]
          H1         H   [ 0.783975899 0 -0.184686472 ]
          H2         H   [-0.783975899 0 -0.184686472 ]
     }
    )
  )


The default units are Bohr which can be overridden with
unit=angstrom.  The atom_labels array can be
omitted.  The atoms and geometry arrays
are required.

As a special case, an atom can be given with the symbol Q or the
name charge.  Such centers are treated as point charges and not
given basis functions.  The values of the charges must be specified with a
charge vector in the Molecule input.  Since the charge vector
assign charges to all centers, including atoms, it is easiest to place all
point charge centers first in the geometry, and then give a charge vector
with a number of elements equal to the number of point charges.  The
following example shows a water molecule interacting with a point charge
having value 0.1:

molecule: (
    unit=angstrom
    charge = [ 0.1 ]
    { atom_labels atoms           geometry            } = {
          Q1         Q   [ 0.0         0 10.0         ]
          O1         O   [ 0.000000000 0  0.369372944 ]
          H1         H   [ 0.783975899 0 -0.184686472 ]
          H2         H   [-0.783975899 0 -0.184686472 ]
     }
    )
  )



This feature is designed for doing QM/MM calculations, so, by default,
methods will not include interactions between the Q centers when
computing the energy or the gradient.  To include these interactions, set
include_qq=1.

The Molecule class has a PointGroup
member object, which also has a KeyVal constructor
that is called when a Molecule is made.  The
following example constructs a molecule with \f$C_{2v}\f$ symmetry:

molecule: (
    symmetry=c2v
    unit=angstrom
    { atoms         geometry            } = {
        O   [0.000000000 0  0.369372944 ]
        H   [0.783975899 0 -0.184686472 ]
     }
    )
  )


Only the symmetry unique atoms need to be specified.  Nonunique
atoms can be given too, however, numerical errors in the
geometry specification can result in the generation of extra
atoms so be careful.
*/
class Molecule: public SavableState
{
  protected:
    int natoms_;
    Ref atominfo_;
    Ref pg_;
    Ref geometry_units_;
    double **r_;
    int *Z_;
    double *charges_;

    // symmetry equiv info
    int nuniq_;
    int *nequiv_;
    int **equiv_;
    int *atom_to_uniq_;
    void init_symmetry_info(double tol=0.5);
    void clear_symmetry_info();

    // these are optional
    double *mass_;
    char **labels_;

    // The Z that represents a "Q" type atom.
    int q_Z_;

    // If true, include the q terms in the charge and efield routines
    bool include_q_;

    // If true, include the coupling between q-q pairs when
    // computing nuclear repulsion energy and gradients.
    bool include_qq_;

    // These vectors contain the atom indices of atoms that are not type
    // "Q" and those that are.
    std::vector q_atoms_;
    std::vector non_q_atoms_;

    void clear();

    // Throw an exception if an atom is duplicated.  The
    // atoms in the range [begin, natom_) are checked.
    void throw_if_atom_duplicated(int begin=0, double tol = 1e-3);
  public:
    Molecule();
    Molecule(const Molecule&);
    Molecule(StateIn&);
    /** The Molecule KeyVal constructor is used to generate a Molecule
        object from the input.  Several examples are given in the Molecule
        class overview.  The full list of keywords that are accepted is
        below.

        


        
KeywordTypeDefaultDescription

        
include_qbooleanfalseSome of the
        atoms can be specified as Q and given a customizable
        charge.  Such atoms are a point charge that do not have basis
        functions.  If this option is true, then the Q atoms are
        included when computing the nuclear charge and the electric field
        due to the nuclear charge.

        
include_qqbooleanfalseSome of the
        atoms can be specified as Q and given a customizable
        charge.  Such atoms are a point charge that do not have basis
        functions.  If this option is true, then the Q atoms are
        included when computing the nuclear repulsion energy and its
        derivatives.

        
atominfoAtomInfolibrary valuesThis
        gives information about each atom, such as the symbol, name, and
        various atomic radii.

        
symmetrystringC1The
        Schoenflies symbol of the point group.  This is case insensitive.
        It should be a subgroup of D2h.  If it is auto,
        then the appropriate subgroup of D2h will be found.
        
        
symmetry_tolerancedouble1.0e-4When
        a molecule has symmetry, some atoms may be related by symmetry
        operations.  The distance between given atoms and atoms generated
        by symmetry operations is compared to this threshold to determine
        if they are the same.  If they are the same, then the coordinates
        are cleaned up to make them exactly symmetry equivalent.  If the
        given molecule was produced by a optimization that started in C1
        symmetry, but produced a roughly symmetric structure and you would
        like to begin using symmetry, then this may need to be increased a
        bit to properly symmetrize the molecule.

        
symmetry_framedouble[3][3][[1 0 0][0 1
        0][0 0 1]]The symmetry frame.  Ignored for symmetry =
        auto.

        
origindouble[3][0 0 0]The origin of
        the symmetry frame.  Ignored for symmetry = auto.

        
redundant_atomsbooleanfalseIf true,
        do not generate symmetry equivalent atoms; they are already given
        in the input.  It should not be necessary to specify this option,
        since, by default, if a symmetry operation duplicates an atom, the
        generated atom will not be added to the list of atoms.  Ignored for
        symmetry = auto.

        
pdb_filestringundefinedThis gives
        the name of a PDB file, from which the nuclear coordinates will be
        read.  If this is given, the following options will be ignored.

        
unitstringbohrThis gives the name
        of the units used for the geometry.  See the Units class for
        information about the known units.  This replaces deprecated
        keywords that are still recognized: angstrom and
        angstroms.  This is ignored if pdb_file is given.

        
geometrydouble[][3]noneThis gives
        the Cartesian coordinates of the molecule.  This is ignored if
        pdb_file is given.

        
atomsstring[]noneThis gives the
        Cartesian coordinates of the molecule.  This is ignored if
        pdb_file is given.

        
ghostboolean[]noneIf true, the atom
        will be given zero charge.  It will still have basis functions,
        however.  This is used to estimate basis set superposition error.
        This is ignored if pdb_file is given.

        
chargedouble[]Z for each atomAllows
        specification of the charge for each atom.  This is ignored if
        pdb_file is given.

        
atom_labelsstring[]noneThis gives a
        user defined atom label for each atom.  This is ignored if
        pdb_file is given.

        
massdouble[]Taken from AtomInfo given by
        the atominfo keyword. This gives a user defined mass
        for each atom.  This is ignored if pdb_file is given.

        


    */
    Molecule(const Ref&input);

    virtual ~Molecule();

    Molecule& operator=(const Molecule&);

    /// Add an AtomicCenter to the Molecule.
    void add_atom(int Z,double x,double y,double z,
                  const char * = 0, double mass = 0.0,
                  int have_charge = 0, double charge = 0.0);

    /// Print information about the molecule.
    virtual void print(std::ostream& =ExEnv::out0()) const;
    virtual void print_parsedkeyval(std::ostream& =ExEnv::out0(),
                                    int print_pg = 1,
                                    int print_unit = 1,
                                    int number_atoms = 1) const;

    /// Returns the number of atoms in the molcule.
    int natom() const { return natoms_; }

    int Z(int atom) const { return Z_[atom]; }
    double &r(int atom, int xyz) { return r_[atom][xyz]; }
    const double &r(int atom, int xyz) const { return r_[atom][xyz]; }
    double *r(int atom) { return r_[atom]; }
    const double *r(int atom) const { return r_[atom]; }
    double mass(int atom) const;
    /** Returns the label explicitly assigned to atom.  If
        no label has been assigned, then null is returned. */
    const char *label(int atom) const;

    /** Takes an (x, y, z) postion and finds an atom within the
        given tolerance distance.  If no atom is found -1 is returned. */
    int atom_at_position(double *, double tol = 0.05) const;

    /** Returns the index of the atom with the given label.
        If the label cannot be found -1 is returned. */
    int atom_label_to_index(const char *label) const;

    /** Returns a double* containing the nuclear
        charges of the atoms.  The caller is responsible for
        freeing the return value. */
    double *charges() const;

    /// Return the charge of the atom.
    double charge(int iatom) const;

    /// Returns the total nuclear charge.
    double nuclear_charge() const;

    /// Sets the PointGroup of the molecule.
    void set_point_group(const Ref&, double tol=1.0e-7);
    /// Returns the PointGroup of the molecule.
    Ref point_group() const;

    /** Find this molecules true point group (limited to abelian groups).
        If the point group of this molecule is set to the highest point
        group, then the origin must first be set to the center of mass. */
    Ref highest_point_group(double tol = 1.0e-8) const;

    /** Return 1 if this given axis is a symmetry element for the molecule.
        The direction vector must be a unit vector. */
    int is_axis(SCVector3 &origin,
                SCVector3 &udirection, int order, double tol=1.0e-8) const;

    /** Return 1 if the given plane is a symmetry element for the molecule.
        The perpendicular vector must be a unit vector. */
    int is_plane(SCVector3 &origin, SCVector3 &uperp, double tol=1.0e-8) const;

    /// Return 1 if the molecule has an inversion center.
    int has_inversion(SCVector3 &origin, double tol = 1.0e-8) const;

    /// Returns 1 if the molecule is linear, 0 otherwise.
    int is_linear(double tolerance = 1.0e-5) const;
    /// Returns 1 if the molecule is planar, 0 otherwise.
    int is_planar(double tolerance = 1.0e-5) const;
    /** Sets linear to 1 if the molecular is linear, 0 otherwise.
        Sets planar to 1 if the molecular is planar, 0 otherwise. */
    void is_linear_planar(int&linear,int&planar,double tol = 1.0e-5) const;

    /** Returns a SCVector3 containing the cartesian coordinates of
        the center of mass for the molecule. */
    SCVector3 center_of_mass() const;

    /// Returns the nuclear repulsion energy for the molecule
    double nuclear_repulsion_energy();
    
    /** Compute the nuclear repulsion energy first derivative with respect
        to the given center. */
    void nuclear_repulsion_1der(int center, double xyz[3]);

    /// Compute the electric field due to the nuclei at the given point.
    void nuclear_efield(const double *position, double* efield);

    /** Compute the electric field due to the given charges at the
        positions of the nuclei at the given point. */
    void nuclear_charge_efield(const double *charges,
                               const double *position, double* efield);
    
    /** If the molecule contains only symmetry unique atoms, this function
        will generate the other, redundant atoms.  The redundant atom
        will only be generated if there is no other atoms within a distance
        of tol.  If the is another atom and it is not identical, then
        abort will be called. */
    void symmetrize(double tol = 0.5);

    /// Set the point group and then symmetrize.
    void symmetrize(const Ref &pg, double tol = 0.5);

    /** This will try to carefully correct symmetry errors
        in molecules.  If any atom is out of place by more then
        tol, abort will be called. */
    void cleanup_molecule(double tol = 0.1);

    void translate(const double *r);
    void move_to_com();
    void transform_to_principal_axes(int trans_frame=1);
    void transform_to_symmetry_frame();
    void print_pdb(std::ostream& =ExEnv::out0(), char *title =0) const;

    void read_pdb(const char *filename);

    /** Compute the principal moments of inertia and, possibly, the
        principal axes. */
    void principal_moments_of_inertia(double *evals, double **evecs=0) const;

    /// Return information about symmetry unique and equivalent atoms.
    int nunique() const { return nuniq_; }
    /// Returns the overall number of the iuniq'th unique atom.
    int unique(int iuniq) const { return equiv_[iuniq][0]; }
    /// Returns the number of atoms equivalent to iuniq.
    int nequivalent(int iuniq) const { return nequiv_[iuniq]; }
    /// Returns the j'th atom equivalent to iuniq.
    int equivalent(int iuniq, int j) const { return equiv_[iuniq][j]; }
    /** Converts an atom number to the number of its generating unique atom.
        The return value is in [0, nunique). */
    int atom_to_unique(int iatom) const { return atom_to_uniq_[iatom]; }
    /** Converts an atom number to the offset of this atom in the list of
        generated atoms. The unique atom itself is allows offset 0.  */
    int atom_to_unique_offset(int iatom) const;

    /// Return the number of core electrons.
    int n_core_electrons();

    /// Return the maximum atomic number.
    int max_z();

    /// Return the molecule's AtomInfo object.
    Ref atominfo() const { return atominfo_; }

    /// Returns the element name of the atom.
    std::string atom_name(int iatom) const;

    /// Returns the element symbol of the atom.
    std::string atom_symbol(int iatom) const;

    /** If include_q is true, then include the "Q" atoms in the charge and
        efield routines. */
    void set_include_q(bool iq) { include_q_ = iq; }
    /// Returns include_q.  See set_include_q.
    bool include_q() const { return include_q_; }

    /** If include_qq is true, include the coupling between pairs of "Q"
        atoms when computing nuclear repulsion energy and gradients. */
    void set_include_qq(bool iqq) { include_qq_ = iqq; }
    /// Returns include_qq.  See set_include_qq.
    bool include_qq() const { return include_qq_; }

    /// Retrieve the number of "Q" atoms.
    int n_q_atom() const { return q_atoms_.size(); }
    /// Retrieve the "Q" atoms.
    int q_atom(int i) const { return q_atoms_[i]; }

    /// Retrieve the number of non-"Q" atoms.
    int n_non_q_atom() const { return non_q_atoms_.size(); }
    /// Retrieve the of non-"Q" atoms.
    int non_q_atom(int i) const { return non_q_atoms_[i]; }

    void save_data_state(StateOut&);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/molecule/molfreq.cc0000644001335200001440000004413310245262776021177 0ustar  cljanssusers//
// molfreq.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

#undef DEBUG

static ClassDesc MolecularFrequencies_cd(
  typeid(MolecularFrequencies),"MolecularFrequencies",3,"public SavableState",
  0, create, create);

MolecularFrequencies::MolecularFrequencies(const Ref& keyval)
{
  mol_ << keyval->describedclassvalue("molecule");
  if (mol_.null()) {
      throw InputError("missing required input of type Molecule",
                       __FILE__, __LINE__, "molecule", 0,
                       class_desc());
    }
  KeyValValueRefDescribedClass def_pg(mol_->point_group().pointer());
  pg_ << keyval->describedclassvalue("point_group", def_pg);
  nirrep_ = pg_->char_table().nirrep();
  debug_ = keyval->booleanvalue("debug");
  nfreq_ = 0;
  freq_ = 0;
}

MolecularFrequencies::~MolecularFrequencies()
{
  delete[] nfreq_;
  if (freq_) {
      for (int i=0; i()) < 3) {
      throw FileOperationFailed("cannot restore from old version",
                                __FILE__, __LINE__, 0,
                                FileOperationFailed::Corrupt,
                                class_desc());
    }

  mol_ << SavableState::restore_state(si);
  pg_ << SavableState::restore_state(si);

  si.get(nirrep_);
  si.get(nfreq_);
  for (i=0; i(symmbasis.pointer());

  kit_ = xhessian->kit();
  d3natom_ = xhessian->dim();
  symkit_ = symmbasis->kit();
  bd3natom_ = symmbasis->coldim();
  disym_ = symmbasis->rowdim();

  ExEnv::out0() << endl
               << indent << "Frequencies (cm-1; negative is imaginary):"
               << endl;

  // initialize the frequency tables
  if (nfreq_) delete[] nfreq_;
  nfreq_ = new int[nirrep_];
  if (freq_) delete[] freq_;
  freq_ = new double*[nirrep_];

  // initialize normal coordinate matrix
  normco_ = symmatrixkit()->matrix(bd3natom_, disym_);

  // find the inverse sqrt mass matrix
  RefDiagSCMatrix m(d3natom_, matrixkit());
  for (i=0,coor=0; inatom(); i++) {
      for (int j=0; j<3; j++, coor++) {
          m(coor) = 1.0/sqrt(mol_->mass(i)*(1.0/5.48579903e-4));
        }
    }

  RefSymmSCMatrix dhessian;

  for (int irrep=0; irrepblock(irrep);
      RefSCDimension ddim = dtranst.rowdim();
      nfreq_[irrep] = ddim.n();
      freq_[irrep] = new double[nfreq_[irrep]];
      if (ddim.n() == 0) continue;
      dhessian = matrixkit()->symmmatrix(ddim);
      dhessian.assign(0.0);
      dhessian.accumulate_transform(dtranst,xhessian);
      do_freq_for_irrep(irrep, m, dhessian, dtranst);
    }
}

void
MolecularFrequencies::do_freq_for_irrep(
    int irrep,
    const RefDiagSCMatrix &m,
    const RefSymmSCMatrix &dhessian,
    const RefSCMatrix &dtranst)
{
  int i;
  RefSCMatrix dtrans = dtranst.t();
  RefSCDimension ddim = dtrans.coldim();
  if (ddim.n() == 0) return;
  if (debug_) {
      dhessian.print("dhessian");
      dtrans.print("dtrans");
    }
  // find the basis for the normal coordinates
  RefSCMatrix ncbasis = m * dtrans;
  // use the SVD to orthogonalize and check this basis
  RefSCMatrix basU(d3natom_, d3natom_, matrixkit());
  RefSCMatrix basV(ddim, ddim, matrixkit());
  RefDiagSCMatrix bassigma(ddim, matrixkit());
  ncbasis.svd(basU, bassigma, basV);
  for (i=0; isymmmatrix(dxqd.rowdim());
  mdhessian.assign(0.0);
  mdhessian.accumulate_transform(dxqd, dhessian);
  if (debug_) {
      mdhessian.print("mass weighted dhessian");
    }
  // diagonalize the hessian
  RefDiagSCMatrix freqs(ddim,matrixkit());
  RefSCMatrix eigvecs(ddim,ddim,matrixkit());
  mdhessian.diagonalize(freqs,eigvecs);
  // convert the eigvals to frequencies in wavenumbers
  for (i=0; i=0.0) freqs(i) = sqrt(freqs(i));
      else freqs(i) = -sqrt(-freqs(i));
      freq_[irrep][i] = freqs(i);
      freqs(i) = freqs->get_element(i) * 219474.63;
    }

  ExEnv::out0() << indent
               << pg_->char_table().gamma(irrep).symbol() << endl;
  int ifreqoff = 1;
  for (i=0; i(
      normco_.pointer())->block(irrep).assign(ncbasis*eigvecs);
}

void
MolecularFrequencies::thermochemistry(int degeneracy, double T, double P)
{
  int i;
  double tmpvar;

  if (!nfreq_) return;

  // default values for temperature T and pressure P are
  // 298.15 K and 1 atm (=101325.0 Pa), respectively 

  // 1986 CODATA
  const double NA = 6.0221367e23;  // Avogadro's number
  const double k  = 1.380658e-23;  // Boltzmann's constant (J/K)
  const double h  = 6.6260755e-34; // Planck's constant (J*s)
  const double R  = 8.314510;      // gas constant (J/(mol*K))  (R=k*NA)
  const double pi = M_PI;
  const double hartree_to_hertz = 6.5796838e15; // (hertz/hartree)

  const double hartree_to_joule = 4.3597482e-18; // (J/hartree)
  const double hartree_to_joule_per_mol = hartree_to_joule*NA;
                                            // (J/(mol*hartree))
  const double amu_to_kg = 1.6605402e-27; // (kg/amu)
  const double angstrom_to_meter = 1.0e-10;
  const double atm_to_Pa = 101325.0; // (Pa/atm)


  ////////////////////////////////////////////////////////////////////////
  // compute the molar entropy using formulas for ideal polyatomic gasses
  // from McQuarrie, Statistical Mechanics, 1976, Ch. 8; [use (8-27) for
  // linear and (8-33) for non-linear molecules]
  // S = S_trans + S_rot + S_vib + S_el
  ////////////////////////////////////////////////////////////////////////

  // compute the mass of the molecule (in kg)
  double mass = 0.0;
  for (i=0; inatom(); i++) {
      mass += mol_->mass(i);
      }
  mass *= amu_to_kg;

  // compute principal moments of inertia (pmi) in amu*angstrom^2
  double pmi[3];
  mol_->principal_moments_of_inertia(pmi);

  // find out if molecule is linear (if smallest pmi < 1.0e-5 amu angstrom^2)
  // (elements of pmi are sorted in order smallest to largest)
  int linear = 0;
  if (pmi[0] < 1.0e-5) linear = 1;

  // compute the symmetry number sigma;
  // for linear molecules: sigma = 2 (D_inf_h), sigma = 1 (C_inf_v)
  // for non-linear molecules: sigma = # of rot. in pt. grp, including E
  int sigma;
  CharacterTable ct = pg_->char_table();
  if (linear) {
      //if (D_inf_h) sigma = 2;
      if (ct.symbol()[0] == 'D' ||
          ct.symbol()[0] == 'd') sigma = 2;
      else if (ct.symbol()[0] == 'C' ||
               ct.symbol()[0] == 'c') sigma = 1;
      else {
          throw InputError("for linear molecules "
                           " the specified point group must be Cnv or Dnh",
                           __FILE__, __LINE__, 0, 0, class_desc());
          }
      }
  else if ((ct.symbol()[0] == 'C' ||
            ct.symbol()[0] == 'c') &&
           (ct.symbol()[1] >= '1'  &&
            ct.symbol()[1] <= '8') &&
            ct.symbol()[2] == '\0') {
      sigma = ct.order();  // group is a valid CN
      }
  else if ((ct.symbol()[0] == 'D' ||
            ct.symbol()[0] == 'd') &&
           (ct.symbol()[1] >= '2'  &&
            ct.symbol()[1] <= '6') &&
            ct.symbol()[2] == '\0') {
      sigma = ct.order();  // group is a valid DN
      }
  else if ((ct.symbol()[0] == 'T' ||
            ct.symbol()[0] == 't') &&
            ct.symbol()[1] == '\0') {
      sigma = ct.order();  // group is T
      }
  else sigma = (int)(0.5*ct.order()); // group is not pure rot. group (CN, DN, or T)

  // compute S_trans
  double S_trans;
  tmpvar = pow(2*pi*mass*k*T/(h*h),1.5);
  S_trans = R*(log(tmpvar*R*T/(P*atm_to_Pa)) + 2.5 - log(NA));

  // compute S_rot
  double S_rot;
  double theta[3]; // rotational temperatures (K)
  if (linear) {
      theta[1] = h*h/(8*pi*pi*pmi[1]*amu_to_kg*pow(angstrom_to_meter,2.0)*k);
      S_rot = log(T/(sigma*theta[1])) + 1.0;
      }
  else {
      theta[0] = h*h/(8*pi*pi*pmi[0]*amu_to_kg*pow(angstrom_to_meter,2.0)*k);
      theta[1] = h*h/(8*pi*pi*pmi[1]*amu_to_kg*pow(angstrom_to_meter,2.0)*k);
      theta[2] = h*h/(8*pi*pi*pmi[2]*amu_to_kg*pow(angstrom_to_meter,2.0)*k);
      tmpvar = theta[0]*theta[1]*theta[2];
      S_rot = log(pow(pi*T*T*T/tmpvar,0.5)/sigma) + 1.5;
      }
  S_rot *= R;

  // compute S_vib
  double S_vib = 0.0;
  for (i=0; i 0.0) {
              tmpvar = hartree_to_hertz*h*freq_[i][j]/(k*T);
              double expval = exp(-tmpvar);
              S_vib += tmpvar*expval/(1.0-expval) - log(1.0-expval);
              }
          }
      }
   S_vib *= R;

  // compute S_el
  double S_el;
  S_el = R*log(double(degeneracy));

  // compute total molar entropy S (in J/(mol*K))
  double S;
  S = S_trans + S_rot + S_vib + S_el;

  
  //////////////////////////////////////////////
  // compute the molar enthalpy (nonelectronic) 
  //////////////////////////////////////////////

  int n_zero_or_imaginary = 0;
  double E0vib = 0.0;
  for (i=0; i 0.0) E0vib += freq_[i][j] * hartree_to_joule_per_mol;
          else n_zero_or_imaginary++;
        }
    }
  E0vib *= 0.5;

  double EvibT = 0.0;
  for (i=0; i 0.0) {
              double expval = exp(-freq_[i][j]*hartree_to_joule/(k*T));
              EvibT += freq_[i][j] * hartree_to_joule_per_mol
                     * expval/(1.0-expval);
            }
        }
    }

  double EPV = NA*k*T;

  int nexternal = 6;
  if (mol_->natom() == 1) nexternal = 3;
  else if (mol_->is_linear()) nexternal = 5;

  double Erot;
  if (nexternal == 3) {
      // atom
      Erot = 0.0;
    }
  else if (nexternal == 5) {
      // linear
      Erot = EPV;
    }
  else if (nexternal == 6) {
      // nonlinear
      Erot = 1.5 * EPV;
    }
  else {
      ExEnv::errn() << "Strange number of external coordinates: " << nexternal
           << ".  Setting Erot to 0.0" << endl;
      Erot = 0.0;
    }

  double Etrans = 1.5 * EPV;

  ////////////////////////////////////////////////
  // Print out results of thermodynamic analysis
  ////////////////////////////////////////////////

  ExEnv::out0() << indent << "THERMODYNAMIC ANALYSIS:" << endl << endl
       << indent << scprintf("Contributions to the nonelectronic enthalpy at %.2lf K:\n",T)
       << indent << "                   kJ/mol       kcal/mol"<< endl
       << indent << scprintf("  E0vib        = %9.4lf    %9.4lf\n",
          E0vib/1000, E0vib/(4.184*1000))
       << indent << scprintf("  Evib(T)      = %9.4lf    %9.4lf\n",
          EvibT/1000, EvibT/(4.184*1000))
       << indent << scprintf("  Erot(T)      = %9.4lf    %9.4lf\n",
          Erot/1000, Erot/(4.184*1000))
       << indent << scprintf("  Etrans(T)    = %9.4lf    %9.4lf\n",
          Etrans/1000, Etrans/(4.184*1000))
       << indent << scprintf("  PV(T)        = %9.4lf    %9.4lf\n",
          EPV/1000, EPV/(4.184*1000))
       << indent << scprintf("  Total nonelectronic enthalpy:\n")
       << indent << scprintf("  H_nonel(T)   = %9.4lf    %9.4lf\n",
         (E0vib+EvibT+Erot+Etrans+EPV)/1000,
         (E0vib+EvibT+Erot+Etrans+EPV)/(4.184*1000))
       << endl
       << indent
       << scprintf("Contributions to the entropy at %.2lf K and %.1lf atm:\n",
                   T, P)
       << indent << "                   J/(mol*K)    cal/(mol*K)"<< endl
       << indent
       << scprintf("  S_trans(T,P) = %9.4lf    %9.4lf\n",
                   S_trans, S_trans/4.184)
       << indent
       << scprintf("  S_rot(T)     = %9.4lf    %9.4lf\n", S_rot,S_rot/4.184)
       << indent
       << scprintf("  S_vib(T)     = %9.4lf    %9.4lf\n", S_vib,S_vib/4.184)
       << indent
       << scprintf("  S_el         = %9.4lf    %9.4lf\n", S_el,S_el/4.184)
       << indent << scprintf("  Total entropy:\n")
       << indent << scprintf("  S_total(T,P) = %9.4lf    %9.4lf\n", S, S/4.184)
       << indent << endl

       << indent << "Various data used for thermodynamic analysis:" << endl
       << indent << endl;

  if (linear) ExEnv::out0() << indent << "Linear molecule" << endl;
  else ExEnv::out0() << indent << "Nonlinear molecule" << endl;

  ExEnv::out0() << indent
       << scprintf("Principal moments of inertia (amu*angstrom^2):"
          " %.5lf, %.5lf, %.5lf\n", pmi[0], pmi[1], pmi[2])
       << indent << "Point group: " << ct.symbol()
       << endl
       << indent << "Order of point group: " << ct.order() << endl
       << indent << "Rotational symmetry number: " << sigma << endl;

  if (linear) {
      ExEnv::out0() << indent
           << scprintf("Rotational temperature (K): %.4lf\n", theta[1]);
    }
  else {
      ExEnv::out0() << indent
           << scprintf("Rotational temperatures (K): %.4lf, %.4lf, %.4lf\n",
                       theta[0], theta[1], theta[2]);
    }

  ExEnv::out0() << indent << "Electronic degeneracy: " << degeneracy
       << endl << endl;
}

void
MolecularFrequencies::animate(const Ref& render,
                              const Ref& anim)
{
  int i,j, symoff = 0;
  for (i=0; iblocks()->size(i);
      for (j=0; jchar_table().gamma(i).symbol_ns());
          anim->set_name(name);
          anim->set_mode(i,j);
          render->animate(anim.pointer());
        }
      symoff += nfreq;
    }
}

/////////////////////////////////////////////////////////////////////////////
// MolFreqAnimate

static ClassDesc MolFreqAnimate_cd(
  typeid(MolFreqAnimate),"MolFreqAnimate",1,"public AnimatedObject",
  0, create, 0);

MolFreqAnimate::MolFreqAnimate(const Ref &keyval):
  AnimatedObject(keyval)
{
  renmol_ << keyval->describedclassvalue("rendered");
  molfreq_ << keyval->describedclassvalue("freq");
  dependent_mole_ << keyval->describedclassvalue("dependent_mole");
  irrep_ = keyval->intvalue("irrep");
  mode_ = keyval->intvalue("mode");
  KeyValValueint default_nframe(10);
  nframe_ = keyval->intvalue("nframe",default_nframe);
  KeyValValuedouble default_disp(0.2);
  disp_ = keyval->doublevalue("displacement", default_disp);
}

MolFreqAnimate::~MolFreqAnimate()
{
}

int
MolFreqAnimate::nobject()
{
  return nframe_;
}

Ref
MolFreqAnimate::object(int iobject)
{
  BlockedSCMatrix *normco
      = dynamic_cast(molfreq_->normal_coordinates().pointer());
  Ref mol = renmol_->molecule();
  Ref molcopy = new Molecule(*mol.pointer());

  double scale = disp_ * cos(M_PI*(iobject+0.5)/(double)nframe_);

  RefSCMatrix irrepblock = normco->block(irrep_);
  int ixyz, iatom, icoor=0;
  for (iatom=0; iatomnatom(); iatom++) {
      for (ixyz=0; ixyz<3; ixyz++, icoor++) {
          mol->r(iatom,ixyz) += scale
                                   * irrepblock->get_element(icoor,mode_);
        }
    }

  if (dependent_mole_.nonnull()) dependent_mole_->obsolete();
  renmol_->init();

  char name[64];
  sprintf(name,"%02d",iobject);
  renmol_->set_name(name);

  // restore the original molecule
  mol->operator = (*molcopy.pointer());
  if (dependent_mole_.nonnull()) dependent_mole_->obsolete();

  return renmol_.pointer();
}


/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/molecule/molfreq.h�����������������������������������������������������0000644�0013352�0000144�00000012050�07452522321�021021� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// molfreq.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma interface
#endif

#ifndef _chemistry_molecule_molfreq_h
#define _chemistry_molecule_molfreq_h

#include 
#include 
#include 
#include 
#include 
#include 

namespace sc {

class MolFreqAnimate;

/** The MolecularFrequencies class is used to compute the molecular
frequencies and thermodynamic information. */
class MolecularFrequencies: public SavableState {
  private:
    Ref mol_;
    Ref pg_;
    int debug_;
    int nirrep_;
    // the number of frequencies per irrep
    int *nfreq_;
    // the frequencies for each irrep
    double **freq_;

    Ref kit_;
    Ref symkit_;

    // the symmetry blocked dimension for internal motions
    RefSCDimension disym_;
    // the cartesian dimension
    RefSCDimension d3natom_;
    // the blocked cartesian dimension
    RefSCDimension bd3natom_;
    // the normal coordinates
    RefSCMatrix normco_;

    void do_freq_for_irrep(int irrep,
                           const RefDiagSCMatrix &m,
                           const RefSymmSCMatrix &dhessian,
                           const RefSCMatrix &dtranst);
  public:
    /** The KeyVal constructor.

        


        
mole
 A MolecularEnergy object.  If this is not
        given then molecule must be given.

        
molecule
 A Molecule object.  If this is not given
        then mole must be given.

        
point_group
 A PointGroup object.  This is the
        point group used to compute the finite displacements.  Since some
        MolecularEnergy objects cannot handle changes in the molecule's
        point group, the molecule must be given \f$C_1\f$ symmetry for
        frequency calculations.  In this case, the point_group keyword can
        be given to reduce number of the displacements needed to compute
        the frequencies.  If this is not given then the point group of the
        molecule is used.

        
debug
 An integer which, if nonzero, will cause
        extra output.

        
displacement
 The amount that coordinates will be
        displaced.  The default is 0.001.

        
 */
    MolecularFrequencies(const Ref &);
    MolecularFrequencies(StateIn &);
    ~MolecularFrequencies();
    void save_data_state(StateOut&);

    /// Return the molecule.
    Ref molecule() const { return mol_; }

    /// Given a cartesian coordinate hessian, compute the frequencies.
    void compute_frequencies(const RefSymmSCMatrix &xhessian);

    /// Returns the number if irreps.
    int nirrep() const { return nirrep_; }

    /** Returns the number of modes in an irrep.  compute_frequencies
        must be called first. */
    int nfreq(int irrep) const { return nfreq_[irrep]; }

    /** Returns the frequency, given the irrep and the index.
        compute_frequencies must be called first. */
    double freq(int irrep, int i) const { return freq_[irrep][i]; }

    /** This returns the normal coordinates generated by
        compute_frequencies. */
    RefSCMatrix normal_coordinates() { return normco_; }

    /** Computes thermochemical information using information generated
        by calling compute_frequencies first. */
    void thermochemistry(int degeneracy, double temp=298.15, double pres=1.0);

    void animate(const Ref&, const Ref&);

    Ref matrixkit() { return kit_; }
    Ref symmatrixkit() { return symkit_; }
};



class MolFreqAnimate: public AnimatedObject {
  private:
    Ref renmol_;
    Ref molfreq_;
    Ref dependent_mole_;
    int irrep_;
    int mode_;
    int nframe_;
    double disp_;
  public:
    MolFreqAnimate(const Ref &);
    virtual ~MolFreqAnimate();

    void set_mode(int i, int j) { irrep_ = i; mode_ = j; }
    int nobject();
    Ref object(int iobject);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/molecule/molrender.cc0000644001335200001440000003033510245262777021521 0ustar  cljanssusers//
// molrender.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace sc;

////////////////////////////////////////////////////////////////
// RenderedMolecule

static ClassDesc RenderedMolecule_cd(
  typeid(RenderedMolecule),"RenderedMolecule",1,"public RenderedObject",
  0, 0, 0);

RenderedMolecule::RenderedMolecule(const Ref& keyval):
  RenderedObject(keyval)
{
  mol_ << keyval->describedclassvalue("molecule");
  atominfo_ << keyval->describedclassvalue("atominfo");
  if (atominfo_.null()) {
      atominfo_ = new AtomInfo();
    }

  if (mol_.null()) {
      throw InputError("missing required input of type Molecule",
                       __FILE__, __LINE__, "molecule", 0,
                       class_desc());
    }
}

RenderedMolecule::~RenderedMolecule()
{
}

void
RenderedMolecule::render(const Ref& render)
{
  object_->render(render);
}

////////////////////////////////////////////////////////////////
// RenderedBallMolecule

static ClassDesc RenderedBallMolecule_cd(
  typeid(RenderedBallMolecule),"RenderedBallMolecule",1,"public RenderedMolecule",
  0, create, 0);

RenderedBallMolecule::RenderedBallMolecule(const Ref& keyval):
  RenderedMolecule(keyval)
{
  init();
}

RenderedBallMolecule::~RenderedBallMolecule()
{
}

void
RenderedBallMolecule::init()
{
  Ref set = new RenderedObjectSet;

  for (int i=0; inatom(); i++) {
      Ref atom = new RenderedSphere;

      int Z = mol_->Z(i);

      Ref material = new Material;
      Color color(atominfo_->red(Z),
                  atominfo_->green(Z),
                  atominfo_->blue(Z));
      material->diffuse().set(color);
      material->ambient().set(color);

      Ref transform = new Transform;
      transform->scale(atominfo_->vdw_radius(Z));
      transform->translate(mol_->r(i,0), mol_->r(i,1), mol_->r(i,2));

      atom->material(material);
      atom->transform(transform);

      set->add(atom);
    }

  object_ = set.pointer();
}

////////////////////////////////////////////////////////////////
// RenderedStickMolecule

static ClassDesc RenderedStickMolecule_cd(
  typeid(RenderedStickMolecule),"RenderedStickMolecule",1,"public RenderedMolecule",
  0, create, 0);

RenderedStickMolecule::RenderedStickMolecule(const Ref& keyval):
  RenderedMolecule(keyval)
{
  use_color_ = keyval->booleanvalue("color");
  if (keyval->error() != KeyVal::OK) use_color_ = 1;
  init();
}

RenderedStickMolecule::~RenderedStickMolecule()
{
}

static int
bonding(const Ref& m, const Ref& a, int i, int j)
{
  SCVector3 ri(m->r(i));
  SCVector3 rj(m->r(j));
  double maxbonddist = 1.1*(m->atominfo()->atomic_radius(m->Z(i))
                            +m->atominfo()->atomic_radius(m->Z(j)));
  SCVector3 r(ri-rj);
  if (r.dot(r) <= maxbonddist*maxbonddist) return 1;
  return 0;
}

void
RenderedStickMolecule::init()
{
  int i,j;
  int nbonds;
  int natoms = mol_->natom();
  
  Ref o = new RenderedPolylines;

  // count the number of bonds
  nbonds = 0;
  for (i=0; iinitialize(nvertex, nbonds, RenderedPolylines::Vertex);

  // put the atoms in the vertex list
  for (i=0; iset_vertex(i,
                    mol_->r(i,0),
                    mol_->r(i,1),
                    mol_->r(i,2));
      if (use_color_) {
          int Z = mol_->Z(i);
          o->set_vertex_rgb(i,
                            atominfo_->red(Z),
                            atominfo_->green(Z),
                            atominfo_->blue(Z));
        }
      else {
          o->set_vertex_rgb(i, 0.0, 0.0, 0.0);
        }
    }

  // put the bonds in the line list
  nbonds = 0;
  int ibonds2 = natoms;
  for (i=0; ir(i));
      int Zi = mol_->Z(i);
      for (j=0; jr(j));
                  int Zj = mol_->Z(j);
                  SCVector3 v = 0.5*(ri+rj);
                  o->set_vertex(ibonds2, v.x(), v.y(), v.z());
                  o->set_vertex_rgb(ibonds2,
                                    atominfo_->red(Zi),
                                    atominfo_->green(Zi),
                                    atominfo_->blue(Zi));
                  o->set_vertex(ibonds2+1, v.x(), v.y(), v.z());
                  o->set_vertex_rgb(ibonds2+1,
                                    atominfo_->red(Zj),
                                    atominfo_->green(Zj),
                                    atominfo_->blue(Zj));
                  o->set_polyline(nbonds, i, ibonds2, ibonds2+1, j);
                  ibonds2 += 2;
                }
              else {
                  o->set_polyline(nbonds, i, j);
                }
              nbonds++;
            }
        }
    }

  object_ = o.pointer();
}

////////////////////////////////////////////////////////////////
// RenderedMolecularSurface

static ClassDesc RenderedMolecularSurface_cd(
  typeid(RenderedMolecularSurface),"RenderedMolecularSurface",1,"public RenderedMolecule",
  0, create, 0);

RenderedMolecularSurface::RenderedMolecularSurface(const Ref& keyval):
  RenderedMolecule(keyval)
{
  surf_ << keyval->describedclassvalue("surface");
  colorizer_ << keyval->describedclassvalue("colorizer");
  if (colorizer_.null())
      colorizer_ = new AtomProximityColorizer(mol_,atominfo_);
  init(0);
}

RenderedMolecularSurface::~RenderedMolecularSurface()
{
}

void
RenderedMolecularSurface::init()
{
  init(1);
}

void
RenderedMolecularSurface::init(int reinit_surf)
{
  int i, ij, j;
  if (reinit_surf || !surf_->inited()) surf_->init();
  int nvertex = surf_->nvertex();
  int ntriangle = surf_->ntriangle();
  int natom = mol_->natom();

  Ref o = new RenderedPolygons;

  o->initialize(nvertex, ntriangle, RenderedPolygons::Vertex);

  // extract the atomic positions and colors into an array for rapid access
  double *axyz = new double[3*natom];
  double *argb = new double[3*natom];
  double *arad = new double[natom];
  ij = 0;
  for (i=0; iZ(i);
      arad[i] = atominfo_->vdw_radius(Z);
      for (j=0; j<3; j++,ij++) {
          axyz[ij] = mol_->r(i,j);
          argb[ij] = atominfo_->rgb(Z, j);
        }
    }

  for (i=0; ivertex(i)->point();
      double x = v[0];
      double y = v[1];
      double z = v[2];
      o->set_vertex(i, x, y, z);
    }
  colorizer_->colorize(o);

  delete[] axyz;
  delete[] argb;
  delete[] arad;

  for (i=0; iset_face(i,
                  surf_->triangle_vertex(i,0),
                  surf_->triangle_vertex(i,1),
                  surf_->triangle_vertex(i,2));
    }

  object_ = o.pointer();
}

/////////////////////////////////////////////////////////////////////////////
// MoleculeColorizer

static ClassDesc MoleculeColorizer_cd(
  typeid(MoleculeColorizer),"MoleculeColorizer",1,"public DescribedClass",
  0, 0, 0);

MoleculeColorizer::MoleculeColorizer(const Ref&mol)
{
  mol_ = mol;
}

MoleculeColorizer::MoleculeColorizer(const Ref&keyval)
{
  mol_ << keyval->describedclassvalue("molecule");
}

MoleculeColorizer::~MoleculeColorizer()
{
}

/////////////////////////////////////////////////////////////////////////////
// AtomProximityColorizer

static ClassDesc AtomProximityColorizer_cd(
  typeid(AtomProximityColorizer),"AtomProximityColorizer",1,"public MoleculeColorizer",
  0, create, 0);

AtomProximityColorizer::AtomProximityColorizer(const Ref &mol,
                                               const Ref &ai):
  MoleculeColorizer(mol)
{
  atominfo_ = ai;
}

AtomProximityColorizer::AtomProximityColorizer(const Ref&keyval):
  MoleculeColorizer(keyval)
{
  atominfo_ << keyval->describedclassvalue("atominfo");
  if (atominfo_.null()) {
      atominfo_ = new AtomInfo();
    }
}

AtomProximityColorizer::~AtomProximityColorizer()
{
}

static void
compute_color(int n, double* axyz, double* argb, double* arad,
              double x, double y, double z, Color& c)
{
  int i, j;
  const int maxclosest = 10;
  int closest[maxclosest];
  double distance2[maxclosest]; // the distance squared - radius squared
  int nclosest;

  if (n == 0) {
      c.set_rgb(1.0, 1.0, 1.0);
      return;
    }

  // find the closest atoms
  nclosest = 0;
  for (i=0; i=0; j--) {
          if (distance2[j] <= tmpdist2) break;
          if (j+1 < maxclosest) {
              distance2[j+1] = distance2[j];
              closest[j+1] = closest[j];
            }
        }
      if (j+1 < maxclosest) {
          distance2[j+1] = tmpdist2;
          closest[j+1] = i;
          if (maxclosest > nclosest) nclosest++;
        }
      axyz += 3;
    }

  if (nclosest == 1) {
      c.set_rgb(argb[3*closest[0]],argb[3*closest[0]]+1,argb[3*closest[0]]+2);
      return;
    }

  // average the colors of the closest atoms
  for (i=0; i &poly)
{
  int natom = mol_->natom();
  int nvertex = poly->nvertex();

  int i,j,ij;
  // extract the atomic positions and colors into an array for rapid access
  double *axyz = new double[3*natom];
  double *argb = new double[3*natom];
  double *arad = new double[natom];
  ij = 0;
  for (i=0; iZ(i);
      arad[i] = atominfo_->vdw_radius(Z);
      for (j=0; j<3; j++,ij++) {
          axyz[ij] = mol_->r(i,j);
          argb[ij] = atominfo_->rgb(Z, j);
        }
    }

  for (i=0; ivertex(i);
      double x = v[0];
      double y = v[1];
      double z = v[2];
      Color c;
      compute_color(natom, axyz, argb, arad, x, y, z, c);
      poly->set_vertex_color(i, c);
    }

  delete[] axyz;
  delete[] argb;
  delete[] arad;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/molecule/molrender.h���������������������������������������������������0000644�0013352�0000144�00000006005�07452522321�021346� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// molrender.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma interface
#endif

#ifndef _chemistry_molecule_molrender_h
#define _chemistry_molecule_molrender_h

#include 
#include 
#include 
#include 
#include 

namespace sc {

class RenderedMolecule: public RenderedObject {
  protected:
    Ref object_;
    Ref mol_;
    Ref atominfo_;

  public:
    RenderedMolecule(const Ref& keyval);
    ~RenderedMolecule();

    Ref molecule() { return mol_; }

    // init must be called if the molecule changes
    virtual void init() = 0;

    void render(const Ref&);
};


class RenderedStickMolecule: public RenderedMolecule {
  protected:
    int use_color_;
  public:
    RenderedStickMolecule(const Ref& keyval);
    ~RenderedStickMolecule();

    void init();
};

class RenderedBallMolecule: public RenderedMolecule {
  protected:
  public:
    RenderedBallMolecule(const Ref& keyval);
    ~RenderedBallMolecule();

    void init();
};

class MoleculeColorizer: public DescribedClass {
  protected:
    Ref mol_;
  public:
    MoleculeColorizer(const Ref &);
    MoleculeColorizer(const Ref&);
    ~MoleculeColorizer();

    virtual void colorize(const Ref &) = 0;
};


class AtomProximityColorizer: public MoleculeColorizer {
  protected:
    Ref atominfo_;
  public:
    AtomProximityColorizer(const Ref&, const Ref &);
    AtomProximityColorizer(const Ref &);
    ~AtomProximityColorizer();

    void colorize(const Ref &);
};

class RenderedMolecularSurface: public RenderedMolecule {
  protected:
    Ref surf_;
    Ref colorizer_;
  public:
    RenderedMolecularSurface(const Ref& keyval);
    ~RenderedMolecularSurface();

    void init(int reinit_surf);
    void init();
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/molecule/molshape.cc���������������������������������������������������0000644�0013352�0000144�00000120541�10245262777�021341� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// molshape.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#include 

#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

////////////////////////////////////////////////////////////////////////
// VDWShape

static ClassDesc VDWShape_cd(
  typeid(VDWShape),"VDWShape",1,"public UnionShape",
  0, create, 0);

VDWShape::VDWShape(const Ref&mol)
{
  initialize(mol);
}

VDWShape::VDWShape(const Ref&keyval)
{
  Ref mol; mol << keyval->describedclassvalue("molecule");
  atominfo_ << keyval->describedclassvalue("atominfo");
  initialize(mol);
}

void
VDWShape::initialize(const Ref&mol)
{
  Ref a;
  if (atominfo_.null()) a = mol->atominfo();
  else a = atominfo_;

  _shapes.clear();
  for (int i=0; inatom(); i++) {
      SCVector3 r;
      for (int j=0; j<3; j++) r[j] = mol->r(i,j);
      add_shape(
          new SphereShape(r,a->vdw_radius(mol->Z(i)))
          );
    }
}

VDWShape::~VDWShape()
{
}

////////////////////////////////////////////////////////////////////////
// static functions for DiscreteConnollyShape and ConnollyShape

static double
find_atom_size(const Ref& a, int Z)
{
  return a->vdw_radius(Z);
}

////////////////////////////////////////////////////////////////////////
// DiscreteConnollyShape

static ClassDesc DiscreteConnollyShape_cd(
  typeid(DiscreteConnollyShape),"DiscreteConnollyShape",1,"public UnionShape",
  0, create, 0);

DiscreteConnollyShape::DiscreteConnollyShape(const Ref&keyval)
{
  Ref mol; mol << keyval->describedclassvalue("molecule");
  double probe_radius = keyval->doublevalue("probe_radius");
  if (keyval->error() != KeyVal::OK) {
      probe_radius = 2.6456173;
    }
  radius_scale_factor_ = keyval->doublevalue("radius_scale_factor");
  if (keyval->error() != KeyVal::OK) {
      radius_scale_factor_ = 1.2;
    }
  atominfo_ << keyval->describedclassvalue("atominfo");
  initialize(mol,probe_radius);
}

void
DiscreteConnollyShape::initialize(const Ref&mol,double probe_radius)
{
  _shapes.clear();
  std::vector > spheres(0);

  Ref a;
  if (atominfo_.null()) a = mol->atominfo();
  else a = atominfo_;

  int i;
  for (i=0; inatom(); i++) {
      SCVector3 r(mol->r(i));
      Ref
        sphere(
            new SphereShape(r,radius_scale_factor_*find_atom_size(a,
                                             mol->Z(i)))
            );
      add_shape(sphere.pointer());
      spheres.push_back(sphere);
    }

  ////////////////////// Leave out the other shapes
  //return;

  for (i=0; i th =
            UncappedTorusHoleShape::newUncappedTorusHoleShape(probe_radius,
                                              *(spheres[i].pointer()),
                                              *(spheres[j].pointer()));
          if (th.null()) continue;
          add_shape(th);

          ////////////////////// Leave out the three sphere shapes
          //continue;
          
          // now check for excluding volume for groups of three spheres
          for (int k=0; k e =
                Uncapped5SphereExclusionShape::
              newUncapped5SphereExclusionShape(probe_radius,
                                               *(spheres[i].pointer()),
                                               *(spheres[j].pointer()),
                                               *(spheres[k].pointer()));
              if (e.nonnull()) add_shape(e);
            }
        }
    }
}

DiscreteConnollyShape::~DiscreteConnollyShape()
{
}

////////////////////////////////////////////////////////////////////////
// ConnollyShape

static ClassDesc ConnollyShape_cd(
  typeid(ConnollyShape),"ConnollyShape",1,"public Shape",
  0, create, 0);

ConnollyShape::ConnollyShape(const Ref&keyval)
{
  box_ = 0;
  sphere = 0;
  Ref mol; mol << keyval->describedclassvalue("molecule");
  probe_r = keyval->doublevalue("probe_radius");
  if (keyval->error() != KeyVal::OK) {
      probe_r = 2.6456173;
    }
  atominfo_ << keyval->describedclassvalue("atominfo");
  radius_scale_factor_ = keyval->doublevalue("radius_scale_factor");
  if (keyval->error() != KeyVal::OK) {
      radius_scale_factor_ = 1.2;
    }
  initialize(mol,probe_r);
}

#if COUNT_CONNOLLY
int ConnollyShape::n_total_ = 0;
int ConnollyShape::n_inside_vdw_ = 0;
int ConnollyShape::n_with_nsphere_[CONNOLLYSHAPE_N_WITH_NSPHERE_DIM];
#endif

void
ConnollyShape::print_counts(ostream& os)
{
  os << indent << "ConnollyShape::print_counts():\n" << incindent;
#if COUNT_CONNOLLY
  os
     << indent << "n_total = " << n_total_ << endl
     << indent << "n_inside_vdw = " << n_inside_vdw_ << endl;
  for (int i=0; i= %d: %d\n",
                 CONNOLLYSHAPE_N_WITH_NSPHERE_DIM-1,
                 n_with_nsphere_[CONNOLLYSHAPE_N_WITH_NSPHERE_DIM-1])
     << decindent;
#else
  os << indent << "No count information is available.\n" << decindent;
#endif
}

void
ConnollyShape::initialize(const Ref&mol,double probe_radius)
{
  clear();

  n_spheres = mol->natom();
  sphere = new CS2Sphere[n_spheres];

  Ref a;
  if (atominfo_.null()) a = mol->atominfo();
  else a = atominfo_;

  int i;
  for (i=0; ir(i));
      sphere[i].initialize(r,radius_scale_factor_*find_atom_size(a,
                                            mol->Z(i))
                              + probe_r);
    }

  // initialize a grid of lists of local spheres
  if (n_spheres) {
      // find the bounding box
      SCVector3 lower(sphere[0].center()), upper(sphere[0].center());
      for (i=0; iupper[j]) upper[j] = u[j];
            }
        }
      // compute the parameters for converting x, y, z into a box number
      lower_ = lower;
      l_ = 10.0;
      xmax_ = (int)((upper[0]-lower[0])/l_);
      ymax_ = (int)((upper[1]-lower[1])/l_);
      zmax_ = (int)((upper[2]-lower[2])/l_);
      // allocate the boxes
      box_ = new std::vector**[xmax_+1];
      for (i=0; i<=xmax_; i++) {
          box_[i] = new std::vector*[ymax_+1];
          for (int j=0; j<=ymax_; j++) {
              box_[i][j] = new std::vector[zmax_+1];
            }
        }
      // put the spheres in the boxes
      for (i=0; ixmax_) x=xmax_;
  if (y>ymax_) y=ymax_;
  if (z>zmax_) z=zmax_;
  return 1;
}

ConnollyShape::~ConnollyShape()
{
  clear();
}

void
ConnollyShape::clear()
{
  delete[] sphere;
  sphere = 0;
  if (box_) {
      for (int i=0; i<=xmax_; i++) {
          for (int j=0; j<=ymax_; j++) {
              delete[] box_[i][j];
            }
          delete[] box_[i];
        }
      delete[] box_;
      box_ = 0;
    }
}

double
ConnollyShape::distance_to_surface(const SCVector3&r, SCVector3*grad) const
{
#if COUNT_CONNOLLY
  n_total_++;
#endif
  
  // can't compute grad so zero it if it is requested
  if (grad) {
      *grad = 0.0;
    }

  CS2Sphere probe_centers(r,probe_r);

  const int max_local_spheres = 60;
  CS2Sphere local_sphere[max_local_spheres];

  const double outside = 1.0;
  const double inside = -1.0;

  // find out which spheres are near the probe_centers sphere
  int n_local_spheres = 0;
  int boxi, boxj, boxk;
  if (get_box(r,boxi,boxj,boxk)) {
      std::vector & box = box_[boxi][boxj][boxk];
      for (int ibox=0; ibox("distance_to_surface: "
                                           "max_local_spheres exceeded",
                                           __FILE__, __LINE__,
                                           max_local_spheres,
                                           n_local_spheres+1,
                                           class_desc());
                }
              local_sphere[n_local_spheres] = sphere[i];
              n_local_spheres++;
            }
        }
    }

#if COUNT_CONNOLLY
  if (n_local_spheres >= CONNOLLYSHAPE_N_WITH_NSPHERE_DIM) {
      n_with_nsphere_[CONNOLLYSHAPE_N_WITH_NSPHERE_DIM-1]++;
    }
  else {
      n_with_nsphere_[n_local_spheres]++;
    }
#endif

  if (probe_centers.intersect(local_sphere,n_local_spheres)
      == 1) return inside;
  return outside;
}

void
ConnollyShape::boundingbox(double valuemin,
                            double valuemax,
                            SCVector3& p1, SCVector3& p2)
{
  int i,j;
  if (valuemin < -1.0 || valuemax > 1.0) {
      throw LimitExceeded("boundingbox: value out of range",
                                  __FILE__, __LINE__,
                                  ((valuemin<0.0)?-1.0:1.0),
                                  valuemin, class_desc());
    }

  if (n_spheres == 0) {
      for (i=0; i<3; i++) {
          p1[i] = 0.0;
          p2[i] = 0.0;
        }
      return;
    }

  double r = sphere[0].radius() - probe_r;
  SCVector3 v1(sphere[0].x() - r, sphere[0].y() - r, sphere[0].z() - r);
  SCVector3 v2(sphere[0].x() + r, sphere[0].y() + r, sphere[0].z() + r);

  for (i=1; i sphere[i].center()[j] - r) {
              v1[j] = sphere[i].center()[j] - r;
            }
          if (v2[j] < sphere[i].center()[j] + r) {
              v2[j] = sphere[i].center()[j] + r;
            }
        }
    }
  
  for (i=0; i<3; i++) {
      p1[i] = v1[i] - 0.01;
      p2[i] = v2[i] + 0.01;
    }
}

////////////////////////////////////////////////////////////////////////
// interval class needed by CS2Sphere

// Simple class to keep track of regions along an interval
class interval
{
    int _nsegs;                // # disjoint segments in interval
    int _max_segs;              // # segments currently allocated

    double *_min, *_max;        // arrays of ranges for segments

  private:
    // internal member function to compact interval list--this 
    // assumes that new segment is located in last element of 
    // _min and _max
    void compact(void)
    {

        if (_nsegs==1) return;

        // case 0 new segment is disjoint and below all other segments
        if (_max[_nsegs-1] < _min[0]) 
        {
            double mintmp=_min[_nsegs-1];
            double maxtmp=_max[_nsegs-1];
            for (int i=_nsegs-2; i>=0 ; i--)
            {
                _min[i+1]=_min[i];
                _max[i+1]=_max[i];
            }
            _min[0]=mintmp;
            _max[0]=maxtmp;
            return;
        }

        // case 1: new segment is disjoint and above all other segments
        if (_min[_nsegs-1] > _max[_nsegs-2]) return;

        // Fast forward to where this interval belongs
        int icount=0;
        while (_min[_nsegs-1] > _max[icount]) icount++;

        // case 2: new segment is disjoint and between two segments
        if (_max[_nsegs-1] < _min[icount]) 
        {
            double mintmp=_min[_nsegs-1];
            double maxtmp=_max[_nsegs-1];
            for (int i=_nsegs-2; i >= icount; i--)
            {
                _min[i+1]=_min[i];
                _max[i+1]=_max[i];
            }
            _min[icount]=mintmp;
            _max[icount]=maxtmp;
            return;
        }

        // new segment must overlap lower part of segment icount,
        // so redefine icount's lower boundary
        _min[icount] = (_min[_nsegs-1] < _min[icount])?
            _min[_nsegs-1]:_min[icount];

        // Now figure how far up this new segment extends
        // case 3: if it doesn't extend beyond this segment, just exit
        if (_max[_nsegs-1] < _max[icount]) { _nsegs--; return;}

        // Search forward till we find its end
        int jcount=icount;
        while (_max[_nsegs-1] > _max[jcount]) jcount++;
        
        // Case 4
        // The new segment goes to the end of all the other segments
        if (jcount == _nsegs-1)
        {
            _max[icount]=_max[_nsegs-1];
            _nsegs=icount+1;
            return;
        }

        // Case 5 
        // The new segment ends between segments
        if (_max[_nsegs-1] < _min[jcount])
        {
            _max[icount]=_max[_nsegs-1];
            // Now clobber all the segments covered by the new one
            int kcount=icount+1;
            for (int i=jcount; i<_nsegs; i++)
            {
                _min[kcount]=_min[i];
                _max[kcount]=_max[i];
                kcount++;
            }
            _nsegs=kcount-1;
            return;
        }
        
        // Case 6 
        // The new segment ends inside a segment
        if (_max[_nsegs-1] >= _min[jcount])
        {
            _max[icount]=_max[jcount];
            // Now clobber all the segments covered by the new one
            int kcount=icount+1;
            for (int i=jcount+1; i<_nsegs; i++)
            {
                _min[kcount]=_min[i];
                _max[kcount]=_max[i];
                kcount++;
            }
            _nsegs=kcount-1;
            return;
        }

        // Shouldn't get here!
        ExEnv::err0() << indent
             << "Found no matching cases in interval::compact()\n";
        print();
        exit(1);
    }

  public:
    interval(void):_nsegs(0),_max_segs(10) 
   { _min = (double*) malloc(_max_segs*sizeof(double));   // Use malloc so
      _max = (double*) malloc(_max_segs*sizeof(double));} //we can use realloc

    ~interval() { free(_min); free(_max); }
    
    // add a new segment to interval
    void add(double min, double max)
    {
        if (min > max) {double tmp=min; min=max; max=tmp;}
        if (_nsegs == _max_segs)
        {
            _max_segs *= 2;
            _min=(double *)realloc(_min, _max_segs*sizeof(double));
            _max=(double *)realloc(_max, _max_segs*sizeof(double));
        }
        
        _min[_nsegs]=min;
        _max[_nsegs]=max;
        _nsegs++;
        compact();
    }
    
    // Test to see if the interval is complete over {min, max}
    int test_interval(double min, double max)
    {
        if (_nsegs == 0) return 0;
  
        if (min > max) {double tmp=min; min=max; max=tmp;}
        
        if (min < _min[0] || max > _max[_nsegs-1]) return 0;
        for (int i=0; i < _nsegs; i++)
        {
            if (min > _min[i] && max < _max[i]) return 1;
            if (max < _min[i]) return 0;
        }
        return 0;
    }
    
    // Print out the currect state of the interval
    void print()
    {
        ExEnv::out0() << indent
             << scprintf(" _nsegs=%d; _max_segs=%d\n",_nsegs, _max_segs);
        for (int i=0; i<_nsegs; i++)
            ExEnv::out0() << indent
                 << scprintf("min[%d]=%7.4lf, max[%d]=%7.4lf\n",
                             i,_min[i],i,_max[i]); 
    }

    void clear() { _nsegs = 0; }
};

////////////////////////////////////////////////////////////////////////
// CS2Sphere

#if COUNT_CONNOLLY
int CS2Sphere::n_no_spheres_ = 0;
int CS2Sphere::n_probe_enclosed_by_a_sphere_ = 0;
int CS2Sphere::n_probe_center_not_enclosed_ = 0;
int CS2Sphere::n_surface_of_s0_not_covered_ = 0;
int CS2Sphere::n_plane_totally_covered_ = 0;
int CS2Sphere::n_internal_edge_not_covered_ = 0;
int CS2Sphere::n_totally_covered_ = 0;
#endif

void
CS2Sphere::print_counts(ostream& os)
{
  os << indent << "CS2Sphere::print_counts():\n" << incindent;
#if COUNT_CONNOLLY
  os
     << indent << "n_no_spheres = " << n_no_spheres_ << endl
     << indent << "n_probe_enclosed_by_a_sphere = "
               << n_probe_enclosed_by_a_sphere_ << endl
     << indent << "n_probe_center_not_enclosed = "
               << n_probe_center_not_enclosed_ << endl
     << indent << "n_surface_of_s0_not_covered = "
               << n_surface_of_s0_not_covered_ << endl
     << indent << "n_plane_totally_covered_ = "
               << n_plane_totally_covered_ << endl
     << indent << "n_internal_edge_not_covered = "
               << n_internal_edge_not_covered_ << endl
     << indent << "n_totally_covered = " << n_totally_covered_ << endl
     << decindent;
#else
  os << indent << "No count information is available.\n"
     << decindent;
#endif
}

// Function to determine if the centers of a bunch of spheres are separated
// by a plane from the center of another plane

// s0 is assumed to be at the origin.

// Return 1 if all of the points can be placed on the same side of a
// plane passing through s0's center.
static int
same_side(const CS2Sphere& s0, CS2Sphere *s, int n_spheres)
{
  if (n_spheres <= 3) return 1;

  SCVector3 perp;
  int sign;

  for (int i=0; i (dist+cr)*(dist+cr))
                {
                    intvl.add(0, 2.*M_PI);
                    continue;
                }
                
                // Calculation the radical in the quadratic equation
                // determining the overlap of the two circles
                double radical=x0_2*(-cr_2*cr_2 + 2*cr_2*r_2 - 
                                     r_2*r_2 + 2*cr_2*x0_2 + 
                                     2*r_2*x0_2 - x0_2*x0_2 + 
                                     2*cr_2*y0_2 + 2*r_2*y0_2 - 
                                     2*x0_2*y0_2 - y0_2*y0_2);
                
                // Check to see if there's any intersection at all
                // I.e. if one circle is inside the other  (Note that
                // we've already checked to see if s[j] engulfs
                // the intersection of s0 and s[i])
                if (radical <= 0.0) continue;
                
                // Okay, go ahead and calculate the intersection points
                double x_numer = cr_2*x0_2 - r_2*x0_2 + x0_2*x0_2 + x0_2*y0_2;
                double x_denom = 2*x0*x0_2 + 2*x0*y0_2;
                double y_numer = cr_2*y0 - r_2*y0 + x0_2*y0 + y0*y0_2;
                double y_denom = 2*(x0_2 + y0_2);
                
                double sqrt_radical = sqrt(radical);
                
                double x_0=(x_numer - y0*sqrt_radical)/x_denom;
                double y_0=(y_numer + sqrt_radical)/y_denom;
                double x_1=(x_numer + y0*sqrt_radical)/x_denom;
                double y_1=(y_numer - sqrt_radical)/y_denom;
                
                // Now calculate the angular range of these ordered
                // points and place them on the first Riemann sheet.
                // and sort their order
                double theta1=atan2(y_0, x_0);
                double theta2=atan2(y_1, x_1);
                if (theta1 < 0.0) theta1+=2.*M_PI;
                if (theta2 < 0.0) theta2+=2.*M_PI;
                if (theta1 > theta2)
                {
                    double tmptheta=theta1;
                    theta1=theta2;
                    theta2=tmptheta;
                }
                
                // Determine which of the two possible chords 
                // is inside s[j]
                double dor=(x0-cr)*(x0-cr)+y0*y0;
                if (dor < r_2)
                {
                    intvl.add(0, theta1);
                    intvl.add(theta2, 2.*M_PI);
                }
                else            
                {
                    intvl.add(theta1, theta2);
                }
                
                // Now test to see if the range is covered
                if (intvl.test_interval(epsilon, 2.*M_PI-epsilon))
                {
                    // No need to keep testing, move on to next i
                    break;
                }
                
            }
        // If the intersection wasn't totally covered, the sphere
        // intersection is incomplete
        if (!intvl.test_interval(epsilon, 2.*M_PI-epsilon)) {
            n_surface_of_s0_not_covered_++;
            // goto next_test;
            return 0;
        }
    }

    // for the special case of all sphere's centers on one side of
    // a plane passing through s0's center we are done; the probe
    // must be completely intersected.
    if (same_side(s0,s,n_spheres)) {
        n_plane_totally_covered_++;
        return 1;
      }
    
    // As a final test of the surface coverage, make sure that all
    // of the intersection surfaces between s0 and s[] are included 
    // inside more than one sphere.
    int angle_segs;
    double max_angle[2], min_angle[2];
    for (i=0; i (dist+cr)*(dist+cr))
            {
                angle_segs=1;
                min_angle[0]=0.0;
                max_angle[0]=2.*M_PI;
            }
            
            // Calculation the radical in the quadratic equation
            // determining the overlap of the two circles
            double radical=x0_2*(-cr_2*cr_2 + 2*cr_2*r_2 - 
                                 r_2*r_2 + 2*cr_2*x0_2 + 
                                 2*r_2*x0_2 - x0_2*x0_2 + 
                                 2*cr_2*y0_2 + 2*r_2*y0_2 - 
                                 2*x0_2*y0_2 - y0_2*y0_2);
            
            // Check to see if there's any intersection at all
            // I.e. if one circle is inside the other  (Note that
            // we've already checked to see if s0 engulfs
            // the intersection of s[i] and s[j]), so this
            // must mean that the intersection of s[i] and s[j]
            // occurs outside s0
            if (radical <= 0.0) continue;

            // Okay, go ahead and calculate the intersection points
            double x_numer = cr_2*x0_2 - r_2*x0_2 + x0_2*x0_2 + x0_2*y0_2;
            double x_denom = 2*x0*x0_2 + 2*x0*y0_2;
            double y_numer = cr_2*y0 - r_2*y0 + x0_2*y0 + y0*y0_2;
            double y_denom = 2*(x0_2 + y0_2);
            
            double sqrt_radical = sqrt(radical);
            
            double x_0=(x_numer - y0*sqrt_radical)/x_denom;
            double y_0=(y_numer + sqrt_radical)/y_denom;
            double x_1=(x_numer + y0*sqrt_radical)/x_denom;
            double y_1=(y_numer - sqrt_radical)/y_denom;
            
            // Now calculate the angular range of these ordered
            // points and place them on the first Riemann sheet.
            // and sort their order
            double theta1=atan2(y_0, x_0);
            double theta2=atan2(y_1, x_1);
            if (theta1 < 0.0) theta1+=2.*M_PI;
            if (theta2 < 0.0) theta2+=2.*M_PI;
            if (theta1 > theta2)
            {
                double tmptheta=theta1;
                theta1=theta2;
                theta2=tmptheta;
            }
            //printf("theta1=%lf, theta2=%lf\n",theta1,theta2);

            // Determine which of the two possible chords 
            // is inside s0

            // But first see if s0 is inside this intersection:
            double origin_dist=((x0-cr)*(x0-cr)+(y0*y0));
            if (origin_dist < r_2) // it's the angle containing
                                       // the origin
            {
                angle_segs=2;
                min_angle[0]=0.0;
                max_angle[0]=theta1;
                min_angle[1]=theta2;
                max_angle[1]=2.*M_PI;
            }
            else            // it's the angle not including the origin
            {
                angle_segs=1;
                min_angle[0]=theta1;
                max_angle[0]=theta2;
            }
            
            // Initialize the interval object
            intvl.clear();
            
            // Loop over the other spheres
            for (k=0; k (dist+cr)*(dist+cr))
                    {
                        intvl.add(0, 2.*M_PI);
                        continue;
                    }
                    
                    // Calculation the radical in the quadratic equation
                    // determining the overlap of the two circles
                    radical=x0_2*(-cr_2*cr_2 + 2*cr_2*r_2 - 
                                  r_2*r_2 + 2*cr_2*x0_2 + 
                                  2*r_2*x0_2 - x0_2*x0_2 + 
                                  2*cr_2*y0_2 + 2*r_2*y0_2 - 
                                  2*x0_2*y0_2 - y0_2*y0_2);
                    
                    // Check to see if there's any intersection at all
                    // I.e. if one circle is inside the other  (Note that
                    // we've already checked to see if s[k] engulfs
                    // the intersection of s[i] and s[j])
                    if (radical <= 0.0) continue;
                    
                    // Okay, go ahead and calculate the intersection points
                    x_numer = cr_2*x0_2 - r_2*x0_2 + x0_2*x0_2 + x0_2*y0_2;
                    x_denom = 2*x0*x0_2 + 2*x0*y0_2;
                    y_numer = cr_2*y0 - r_2*y0 + x0_2*y0 + y0*y0_2;
                    y_denom = 2*(x0_2 + y0_2);
                    
                    sqrt_radical = sqrt(radical);
                    
                    double x_0=(x_numer - y0*sqrt_radical)/x_denom;
                    double y_0=(y_numer + sqrt_radical)/y_denom;
                    double x_1=(x_numer + y0*sqrt_radical)/x_denom;
                    double y_1=(y_numer - sqrt_radical)/y_denom;

                    // Now calculate the angular range of these ordered
                    // points and place them on the first Riemann sheet.
                    // and sort their order
                    theta1=atan2(y_0, x_0);
                    theta2=atan2(y_1, x_1);
                    if (theta1 < 0.0) theta1+=2.*M_PI;
                    if (theta2 < 0.0) theta2+=2.*M_PI;
                    if (theta1 > theta2)
                    {
                        double tmptheta=theta1;
                        theta1=theta2;
                        theta2=tmptheta;
                    }
                    //printf("In k loop, k=%d, theta1=%lf, theta2=%lf\n",
                    //       k,theta1, theta2);
                    // Determine which of the two possible chords 
                    // is inside s[k]
                    double origin_dist=((x0-cr)*(x0-cr)+(y0*y0));
                    if (origin_dist < r_2) // it's got the origin
                    {
                        intvl.add(0, theta1);
                        intvl.add(theta2, 2.*M_PI);
                    }
                    else        // it doesn't have the origin
                    {
                        intvl.add(theta1, theta2);
                    }

                    // Now test to see if the range is covered
                    if (intvl.test_interval(min_angle[0]+epsilon,
                                            max_angle[0]-epsilon) &&
                        (angle_segs!=2 ||
                         intvl.test_interval(min_angle[1]+epsilon,
                                             max_angle[1]-epsilon)))
                    {
                        goto next_j;
                    }
                }
            }
            if (!intvl.test_interval(min_angle[0]+epsilon,
                                     max_angle[0]-epsilon))
            {
                // No need to keep testing, return 0
                n_internal_edge_not_covered_++;
                return 0;
                //printf(" Non-internal coverage(1)\n");
                //goto next_test;
            }
            if (angle_segs==2)
            {
                if  (!intvl.test_interval(min_angle[1]+epsilon,
                                          max_angle[1]-epsilon))
                {
                    n_internal_edge_not_covered_++;
                    return 0;
                    //printf(" Non-internal coverage(2)\n");
                    //goto next_test;
                }
                else
                {
                    goto next_j;
                }
            }
          next_j:
            continue;
        }
    }
    
    // Since we made it past all of the sphere intersections, the
    // surface is totally covered
    n_totally_covered_++;
    return 1;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
���������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/molecule/molshape.h����������������������������������������������������0000644�0013352�0000144�00000013316�07551331322�021171� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// molshape.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_molecule_molshape_h
#define _chemistry_molecule_molshape_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

#include 
#include 
#include 

namespace sc {

/** The VDWShape class describes the surface of a
    molecule as the union of atom centered spheres, each the
    van der Waals radius of the atom.
*/
class VDWShape: public UnionShape {
 private:
    Ref atominfo_;
 public:
    VDWShape(const Ref&);
    VDWShape(const Ref&);
    ~VDWShape();
    void initialize(const Ref&);
};  

/** DiscreteConnollyShape and ConnollyShape should produce the same result.
    The discrete version is a shape union of discrete subshapes and is
    slower.  These classes describe the solvent accessible surface of a
    molecule.  */
class DiscreteConnollyShape: public UnionShape {
  private:
    double radius_scale_factor_;
    Ref atominfo_;
 public:
    DiscreteConnollyShape(const Ref&);
    ~DiscreteConnollyShape();
    void initialize(const Ref&,double probe_radius);
};

#ifndef COUNT_CONNOLLY
# define COUNT_CONNOLLY 1
#endif

// This is a utility class needed by ConnollyShape2
class CS2Sphere
{
    SCVector3 _v;
    double _radius;

  public:
#if COUNT_CONNOLLY
    static int n_no_spheres_;
    static int n_probe_enclosed_by_a_sphere_;
    static int n_probe_center_not_enclosed_;
    static int n_surface_of_s0_not_covered_;
    static int n_plane_totally_covered_;
    static int n_internal_edge_not_covered_;
    static int n_totally_covered_;
#endif

    CS2Sphere(const SCVector3& v, double rad):
    _v(v),_radius(rad){}
    CS2Sphere(double x, double y, double z, double rad):
    _v(x,y,z),_radius(rad){}
    CS2Sphere(void) {};
    void initialize(SCVector3& v, double rad) {
        _v = v; _radius = rad; }

    CS2Sphere& operator=(const CS2Sphere&s) {
        _v = s._v; _radius = s._radius; return *this; }
    
    // Return the distance between the centers of the two
    // spheres
    double distance(CS2Sphere &asphere)
    { return sqrt((_v[0]-asphere._v[0])*(_v[0]-asphere._v[0])+
                  (_v[1]-asphere._v[1])*(_v[1]-asphere._v[1])+
                  (_v[2]-asphere._v[2])*(_v[2]-asphere._v[2]));}  

    // Return the radius of the circle intersecting the two spheres
    // Note that this assumes the spheres do overlap!
    double common_radius(CS2Sphere &asphere);

    // Return the center
    const SCVector3& center(void) const { return _v; }
    double x() const { return _v[0]; }
    double y() const { return _v[1]; }
    double z() const { return _v[2]; }

    // Return the vector3d connecting the two centers
    SCVector3 center_vec(const CS2Sphere &asphere) { return _v - asphere._v; }

    double radius(void) const {return _radius;}

    void recenter(const SCVector3 &v) { _v -= v; }
    void print(std::ostream& os=ExEnv::out0()) const
    {
      os << indent
         << scprintf("Rad=%lf, Center=(%lf,%lf,%lf), From origin=%lf\n",
                     _radius, _v[0], _v[1], _v[2], _v.norm());
    }

    // Function to determine if there is any portion of this that 
    // is not inside one or more of the spheres in s[].  Returns
    // 1 if the intersection is empty, otherwise 0 is returned.
    // Warning: the spheres in s are modified.
    int intersect(CS2Sphere *s,
                  int n_spheres) const;

    static void print_counts(std::ostream& = ExEnv::out0());
};

#define CONNOLLYSHAPE_N_WITH_NSPHERE_DIM 10
/** DiscreteConnollyShape and ConnollyShape should produce the same result.
    The discrete version is a shape union of discrete subshapes and is
    slower.  These classes describe the solvent accessible surface of a
    molecule. */
class ConnollyShape: public Shape {
  private:
    CS2Sphere* sphere;
    double probe_r;
    double radius_scale_factor_;
    int n_spheres;
    Ref atominfo_;

    std::vector ***box_;
    double l_;
    int xmax_;
    int ymax_;
    int zmax_;
    SCVector3 lower_;

    int get_box(const SCVector3 &v, int &x, int &y, int &z) const;

#if COUNT_CONNOLLY
    static int n_total_;
    static int n_inside_vdw_;
    static int n_with_nsphere_[CONNOLLYSHAPE_N_WITH_NSPHERE_DIM];
#endif

  public:
    ConnollyShape(const Ref&);
    ~ConnollyShape();
    void initialize(const Ref&,double probe_radius);
    void clear();
    double distance_to_surface(const SCVector3&r,
                               SCVector3*grad=0) const;
    void boundingbox(double valuemin,
                     double valuemax,
                     SCVector3& p1, SCVector3& p2);

    static void print_counts(std::ostream& = ExEnv::out0());
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/molecule/molsymm.cc����������������������������������������������������0000644�0013352�0000144�00000045346�10161342720�021217� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// molsymm.cc
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

#include 
#include 

using namespace std;
using namespace sc;

#undef DEBUG

void
Molecule::clear_symmetry_info()
{
  for (int i=0; isymbol(),"c1")) {
    nuniq_ = natom();
    for (int i=0; i < natom(); i++) {
      nequiv_[i]=1;
      equiv_[i]=new int[1];
      equiv_[i][0]=i;
      atom_to_uniq_[i]=i;
      }
    return;
  }

  // the first atom is always unique
  nuniq_ = 1;
  nequiv_[0]=1;
  equiv_[0] = new int[1];
  equiv_[0][0]=0;
  atom_to_uniq_[0]=0;

  CharacterTable ct = point_group()->char_table();

  SCVector3 ac;
  SymmetryOperation so;
  SCVector3 np;

  // find the equivalent atoms
  int i;
  for (i=1; i < natom(); i++) {
    ac = r(i);
    int i_is_unique=1;
    int i_equiv=0;

    // apply all symmetry ops in the group to the atom
    for (int g=0; g < ct.order(); g++) {
      so = ct.symm_operation(g);
      for (int ii=0; ii < 3; ii++) {
        np[ii]=0;
        for (int jj=0; jj < 3; jj++) np[ii] += so(ii,jj) * ac[jj];
        }

      // see if the transformed atom is equivalent to a unique atom
      for (int j=0; j maxzero) {
        maxzero = nzero;
        jmaxzero = j;
        }
      }
    int tmp = equiv_[i][jmaxzero];
    equiv_[i][jmaxzero] = equiv_[i][0];
    equiv_[i][0] = tmp;
    }
}

int
Molecule::has_inversion(SCVector3 &origin, double tol) const
{
  for (int i=0; i tol
        || fabs(mass(atom)-mass(i)) > tol) {
      return 0;
      }
    }
  return 1;
}

int
Molecule::is_plane(SCVector3 &origin, SCVector3 &uperp, double tol) const
{
  for (int i=0; i tol
        || fabs(mass(atom)-mass(i)) > tol) {
      //ExEnv::outn() << "  is_plane: rejected (atom " << i << ")" << endl;
      return 0;
      }
    }
  return 1;
}

int
Molecule::is_axis(SCVector3 &origin, SCVector3 &axis,
                  int order, double tol) const
{
  // loop through atoms to see if axis is a c2 axis
  for (int i=0; i tol
          || fabs(mass(atom)-mass(i)) > tol) {
        //ExEnv::outn() << "  is_axis: rejected (atom " << i << ")" << endl;
        return 0;
        }
      }
    }
  return 1;
}

enum AxisName { XAxis, YAxis, ZAxis };

static AxisName
like_world_axis(SCVector3 &axis,
                const SCVector3 &worldxaxis,
                const SCVector3 &worldyaxis,
                const SCVector3 &worldzaxis
                )
{
  AxisName like;
  double xlikeness = fabs(axis.dot(worldxaxis));
  double ylikeness = fabs(axis.dot(worldyaxis));
  double zlikeness = fabs(axis.dot(worldzaxis));
  if (xlikeness > ylikeness && xlikeness > zlikeness) {
    like = XAxis;
    if (axis.dot(worldxaxis) < 0) axis = - axis; 
    }
  else if (ylikeness > zlikeness) {
    like = YAxis;
    if (axis.dot(worldyaxis) < 0) axis = - axis; 
    }
  else {
    like = ZAxis;
    if (axis.dot(worldzaxis) < 0) axis = - axis; 
    }
  return like;
}

Ref
Molecule::highest_point_group(double tol) const
{
  int i,j;

  SCVector3 com = center_of_mass();

  SCVector3 worldzaxis(0.,0.,1.);
  SCVector3 worldxaxis(1.,0.,0.);
  SCVector3 worldyaxis(0.,1.,0.);

  int linear,planar;
  is_linear_planar(linear,planar,tol);

  int have_inversion = has_inversion(com,tol);

  // check for C2 axis
  SCVector3 c2axis;
  int have_c2axis = 0;
  if (natom() < 2) {
    have_c2axis = 1;
    c2axis = SCVector3(0.0,0.0,1.0);
    }
  else if (linear) {
    have_c2axis = 1;
    c2axis = SCVector3(r(1)) - SCVector3(r(0));
    c2axis.normalize();
    }
  else if (planar && have_inversion) {
    // there is a c2 axis that won't be found using the usual algorithm.
    // find two noncolinear atom-atom vectors (we know that linear==0)
    SCVector3 BA = SCVector3(r(1))-SCVector3(r(0));
    BA.normalize();
    for (i=2; i tol) {
        have_c2axis = 1;
        BAxCA.normalize();
        c2axis = BAxCA;
        break;
        }
      }
    }
  else {
    // loop through pairs of atoms to find C2 axis candidates
    for (i=0; i tol) continue;
        SCVector3 B = SCVector3(r(j))-com;
        // the atoms must be the same distance from the com
        if (fabs(AdotA - B.dot(B)) > tol) continue;
        SCVector3 axis = A+B;
        // atoms colinear with the com don't work
        if (axis.norm() < tol) continue;
        axis.normalize();
        if (is_axis(com,axis,2,tol)) {
          have_c2axis = 1;
          c2axis = axis;
          goto found_c2axis;
          }
        }
      }
    }
  found_c2axis:

  AxisName c2like = ZAxis;
  if (have_c2axis) {
    // try to make the sign of the axis correspond to one of the world axes
    c2like = like_world_axis(c2axis,worldxaxis,worldyaxis,worldzaxis);
    }

  // check for C2 axis perp to first C2 axis
  SCVector3 c2axisperp;
  int have_c2axisperp = 0;
  if (have_c2axis) {
    if (natom() < 2) {
      have_c2axisperp = 1;
      c2axisperp = SCVector3(1.0,0.0,0.0);
      }
    else if (linear) {
      if (have_inversion) {
        have_c2axisperp = 1;
        c2axisperp = c2axis.perp_unit(SCVector3(0.0,0.0,1.0));
        }
      }
    else {
      // loop through pairs of atoms to find C2 axis candidates
      for (i=0; i tol) continue;
          SCVector3 B = SCVector3(r(j))-com;
          // the atoms must be the same distance from the com
          if (fabs(AdotA - B.dot(B)) > tol) continue;
          SCVector3 axis = A+B;
          // atoms colinear with the com don't work
          if (axis.norm() < tol) continue;
          axis.normalize();
          // if axis is not perp continue
          if (fabs(axis.dot(c2axis)) > tol) continue;
          if (is_axis(com,axis,2,tol)) {
            have_c2axisperp = 1;
            c2axisperp = axis;
            goto found_c2axisperp;
            }
          }
        }
      }
    }
  found_c2axisperp:

  AxisName c2perplike;
  if (have_c2axisperp) {
    // try to make the sign of the axis correspond to one of the world axes
    c2perplike = like_world_axis(c2axisperp,worldxaxis,worldyaxis,worldzaxis);

    // try to make c2axis the z axis
    if (c2perplike == ZAxis) {
      SCVector3 tmpv = c2axisperp;
      tmpv = c2axisperp; c2axisperp = c2axis; c2axis = tmpv;
      c2perplike = c2like;
      c2like = ZAxis;
      }
    if (c2like != ZAxis) {
      if (c2like == XAxis) c2axis = c2axis.cross(c2axisperp);
      else c2axis = c2axisperp.cross(c2axis);
      c2like = like_world_axis(c2axis,worldxaxis,worldyaxis,worldzaxis);
      }

    // try to make c2axisperp like the x axis
    if (c2perplike == YAxis) {
      c2axisperp = c2axisperp.cross(c2axis);
      c2perplike = like_world_axis(c2axisperp,
                                   worldxaxis,worldyaxis,worldzaxis);
      }
    }

  // check for vertical plane
  int have_sigmav = 0;
  SCVector3 sigmav;
  if (have_c2axis) {
    if (natom() < 2) {
      have_sigmav = 1;
      sigmav = c2axisperp;
      }
    else if (linear) {
      have_sigmav = 1;
      if (have_c2axisperp) {
        sigmav = c2axisperp;
        }
      else {
        sigmav = c2axis.perp_unit(SCVector3(0.0,0.0,1.0));
        }
      }
    else {
      // loop through pairs of atoms to find sigma v plane candidates
      for (i=0; i tol) continue;
          SCVector3 B = SCVector3(r(j))-com;
          // the atoms must be the same distance from the com
          if (fabs(AdotA - B.dot(B)) > tol) continue;
          SCVector3 inplane = B+A;
          double norm_inplane = inplane.norm();
          if (norm_inplane < tol) continue;
          inplane *= 1.0/norm_inplane;
          SCVector3 perp = c2axis.cross(inplane);
          double norm_perp = perp.norm();
          if (norm_perp < tol) continue;
          perp *= 1.0/norm_perp;
          if (is_plane(com,perp,tol)) {
            have_sigmav = 1;
            sigmav = perp;
            goto found_sigmav;
            }
          }
        }
      }
    }
  found_sigmav:

  if (have_sigmav) {
    // try to make the sign of the oop vec correspond to one of the world axes
    int sigmavlike = like_world_axis(sigmav,worldxaxis,worldyaxis,worldzaxis);

    // choose sigmav to be the world x axis, if possible
    if (c2like == ZAxis && sigmavlike == YAxis) {
      sigmav = sigmav.cross(c2axis);
      }
    else if (c2like == YAxis && sigmavlike == ZAxis) {
      sigmav = c2axis.cross(sigmav);
      }
    }

  // under certain conditions i need to know if there is any sigma plane
  int have_sigma = 0;
  SCVector3 sigma;
  if (!have_inversion && !have_c2axis) {
    if (planar) {
      // find two noncolinear atom-atom vectors
      // we know that linear==0 since !have_c2axis
      SCVector3 BA = SCVector3(r(1))-SCVector3(r(0));
      BA.normalize();
      for (i=2; i tol) {
          have_sigma = 1;
          BAxCA.normalize();
          sigma = BAxCA;
          break;
          }
        }
      }
    else {
      // loop through pairs of atoms to construct trial planes
      for (i=0; i tol) continue;
          SCVector3 B = SCVector3(r(j))-com;
          double BdotB = B.dot(B);
          // the atoms must be the same distance from the com
          if (fabs(AdotA - BdotB) > tol) continue;
          SCVector3 perp = B-A;
          double norm_perp = perp.norm();
          if (norm_perp < tol) {
            //ExEnv::outn() << "  rejected (atoms at same point?)" << endl;
            continue;
            }
          perp *= 1.0/norm_perp;
          if (is_plane(com,perp,tol)) {
            have_sigma = 1;
            sigma = perp;
            goto found_sigma;
            }
          }
        }
      }
    }
  found_sigma:

  if (have_sigma) {
    // try to make the sign of the oop vec correspond to one of the world axes
    double xlikeness = fabs(sigma.dot(worldxaxis));
    double ylikeness = fabs(sigma.dot(worldyaxis));
    double zlikeness = fabs(sigma.dot(worldzaxis));
    if (xlikeness > ylikeness && xlikeness > zlikeness) {
      if (sigma.dot(worldxaxis) < 0) sigma = - sigma; 
      }
    else if (ylikeness > zlikeness) {
      if (sigma.dot(worldyaxis) < 0) sigma = - sigma; 
      }
    else {
      if (sigma.dot(worldzaxis) < 0) sigma = - sigma; 
      }
    }

#ifdef DEBUG
  ExEnv::out0()
       << indent << "highest point group:" << endl
       << indent << "  linear          = " << linear << endl
       << indent << "  planar          = " << planar << endl
       << indent << "  have_inversion  = " << have_inversion << endl
       << indent << "  have_c2axis     = " << have_c2axis << endl
       << indent << "  have_c2axisperp = " << have_c2axisperp << endl
       << indent << "  have_sigmav     = " << have_sigmav << endl
       << indent << "  have_sigma      = " << have_sigma << endl;

  if (have_c2axis)
    ExEnv::out0() << indent << "  c2axis      = " << c2axis << endl;
  if (have_c2axisperp)
    ExEnv::out0() << indent << "  c2axisperp  = " << c2axisperp << endl;
  if (have_sigmav)
    ExEnv::out0() << indent << "  sigmav      = " << sigmav << endl;
  if (have_sigma)
    ExEnv::out0() << indent << "  sigma       = " << sigma << endl;
#endif

  // Find the three axes for the symmetry frame
  SCVector3 xaxis = worldxaxis;
  SCVector3 yaxis;
  SCVector3 zaxis = worldzaxis;;
  if (have_c2axis) {
    zaxis = c2axis;
    if (have_sigmav) {
      xaxis = sigmav;
      }
    else if (have_c2axisperp) {
      xaxis = c2axisperp;
      }
    else {
      // any axis orthogonal to the zaxis will do
      xaxis = zaxis.perp_unit(zaxis);
      }
    }
  else if (have_sigma) {
    zaxis = sigma;
    xaxis = zaxis.perp_unit(zaxis);
    }
  // the y axis is then -x cross z
  yaxis = - xaxis.cross(zaxis);

#ifdef DEBUG
  ExEnv::outn() << "X: " << xaxis << endl;
  ExEnv::outn() << "Y: " << yaxis << endl;
  ExEnv::outn() << "Z: " << zaxis << endl;
#endif

  SymmetryOperation frame;
  SCVector3 origin;
  for (i=0; i<3; i++) {
    frame(i,0) = xaxis[i];
    frame(i,1) = yaxis[i];
    frame(i,2) = zaxis[i];
    origin[i] = com[i];
    }

#ifdef DEBUG
  ExEnv::out0() << "frame:" << endl;
  frame.print(ExEnv::out0());

  ExEnv::out0() << "origin:" << endl;
  origin.print(ExEnv::out0());
#endif

  Ref pg;
  if (have_inversion) {
    if (have_c2axis) {
      if (have_sigmav) {
        pg = new PointGroup("d2h",frame,origin);
        }
      else {
        pg = new PointGroup("c2h",frame,origin);
        }
      }
    else {
      pg = new PointGroup("ci",frame,origin);
      }
    }
  else {
    if (have_c2axis) {
      if (have_sigmav) {
        pg = new PointGroup("c2v",frame,origin);
        }
      else {
        if (have_c2axisperp) {
          pg = new PointGroup("d2",frame,origin);
          }
        else {
          pg = new PointGroup("c2",frame,origin);
          }
        }
      }
    else {
      if (have_sigma) {
        pg = new PointGroup("cs",frame,origin);
        }
      else {
        pg = new PointGroup("c1",frame,origin);
        }
      }
    }

  return pg;
}

int
Molecule::is_linear(double tol) const
{
  int linear, planar;

  is_linear_planar(linear,planar,tol);

  return linear;
}

int
Molecule::is_planar(double tol) const
{
  int linear, planar;

  is_linear_planar(linear,planar,tol);

  return planar;
}

void
Molecule::is_linear_planar(int &linear, int &planar, double tol) const
{
  if (natom() < 3) {
    linear = 1;
    planar = 1;
    return;
    }

  // find three atoms not on the same line
  SCVector3 A = r(0);
  SCVector3 B = r(1);
  SCVector3 BA = B-A;
  BA.normalize();
  SCVector3 CA;

  int i;
  double min_BAdotCA = 1.0;
  for (i=2; i= 1.0 - tol) {
    linear = 1;
    planar = 1;
    return;
    }

  linear = 0;
  if (natom() < 4) {
    planar = 1;
    return;
    }

  // check for nontrivial planar molecules
  SCVector3 BAxCA = BA.cross(CA);
  BAxCA.normalize();
  for (i=2; i tol) {
      planar = 0;
      return;
      }
    }
  planar = 1;
  return;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/molecule/moltest.cc����������������������������������������������������0000644�0013352�0000144�00000024041�07775251375�021224� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// moltest.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

#include 

#ifdef HAVE_SSTREAM
#  include 
#else
#  include 
#endif

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

// force linkage 
#include 

void do_displacement(Ref&mc,int i);

void
print_atominfo(const Ref &atominfo,
               const Ref &refatominfo)
{
  cout << "Rvdw(H) = " << refatominfo->vdw_radius(1)
       << " " << atominfo->vdw_radius(1)
       << "/" << atominfo->vdw_radius_scale()
       << endl;
  cout << "Rvdw(C) = " << refatominfo->vdw_radius(6)
       << " " << atominfo->vdw_radius(6)
       << "/" << atominfo->vdw_radius_scale()
       << endl;
  cout << "Rb(H) = " << refatominfo->bragg_radius(1)
       << " " << atominfo->bragg_radius(1)
       << "/" << atominfo->bragg_radius_scale()
       << endl;
  cout << "Ra(H) = " << refatominfo->atomic_radius(1)
       << " " << atominfo->atomic_radius(1)
       << "/" << atominfo->atomic_radius_scale()
       << endl;
  cout << "mass(H) = " << refatominfo->mass(1)
       << " " << atominfo->mass(1)
       << endl;
  cout << "rgb(H) = "
       << "["
       << refatominfo->rgb(1,0) << " "
       << refatominfo->rgb(1,1) << " "
       << refatominfo->rgb(1,2) << " "
       << "] ["
       << atominfo->rgb(1,0) << " "
       << atominfo->rgb(1,1) << " "
       << atominfo->rgb(1,2) << " "
       << "]"
       << endl;
}

int 
main(int argc, char **argv)
{
  int i;

  // get the message group.  first try the commandline and environment
  Ref grp = MessageGrp::initial_messagegrp(argc, argv);
  if (grp.nonnull())
    MessageGrp::set_default_messagegrp(grp);
  else
    grp = MessageGrp::get_default_messagegrp();

  Ref kv;
  if (argc == 2) {
      kv = new ParsedKeyVal(argv[1]);
    }
  else {
      kv = new ParsedKeyVal(SRCDIR "/moltest.in");
    }

  Ref atominfo; atominfo << kv->describedclassvalue("atominfo");
  if (atominfo.nonnull()) {
      Ref refatominfo = new AtomInfo;
      cout << "-------------- testing atominfo --------------" << endl;
      if (grp->me() == 0) print_atominfo(atominfo, refatominfo);
      cout << "saving/restoring atominfo" << endl;
      StateOutBin so("moltest.1.ckpt");
      SavableState::save_state(atominfo.pointer(), so);
      atominfo = 0;
      so.close();
      StateInBin si("moltest.1.ckpt");
      atominfo << SavableState::restore_state(si);
      if (grp->me() == 0) print_atominfo(atominfo, refatominfo);
      if (grp->n() > 1) {
          BcastState b(grp, 0);
          b.bcast(atominfo);
        }
      if (grp->me() == 1) {
          print_atominfo(atominfo, refatominfo);
        }
    }

  Ref mol; mol << kv->describedclassvalue("molecule");
  if (mol.nonnull()) {
      cout << "-------------- testing molecule --------------" << endl;

      MolecularFormula formula(mol);
      cout << "Molecular Formula" << endl << formula.formula() << endl;
      cout << "Number of Atomtypes" << endl << formula.natomtypes() << endl;
      cout << "Atomtype, Number of Atoms of This Type" << endl;
      for(i=0; icleanup_molecule();
      cout << "Clean Molecule:\n";
      mol->print();

      mol->transform_to_principal_axes();
      cout << "Clean Molecule wrt principal axes:\n";
      mol->print();

      int nunique = mol->nunique();

      cout << "nunique=" << nunique << ":";
      for (i=0; i < nunique; i++) cout << " " << mol->unique(i)+1;
      cout << endl;

      mol->point_group()->char_table().print();

      cout << "---------- testing molecule save/restore ----------" << endl;

      StateOutBin so("moltest.2.ckpt");
      cout << "saveing ..." << endl;
      SavableState::save_state(mol.pointer(),so);
      mol = 0;
      so.close();
      StateInBin si("moltest.2.ckpt");
      cout << "restoring ..." << endl;
      mol << SavableState::restore_state(si);
      cout << "printing restored molecule:" << endl;
      mol->print();
    }

  cout << "-------------- initializing render tests --------------" << endl;
  Ref ren;
  ren << kv->describedclassvalue("renderer");
  Ref renmol;
  renmol << kv->describedclassvalue("renderedmolecule");
  if (ren.nonnull() && renmol.nonnull()) {
      cout << "-------------- testing renderer --------------" << endl;
      ren->render(renmol);
    }

  //exit(0);

  Ref simp; simp << kv->describedclassvalue("simp");
  if (simp.nonnull()) {
      cout << "-------------- testing simp  --------------" << endl;
      Ref gen; gen << kv->describedclassvalue("generator");
      if (gen.nonnull()) {
          gen->print();
        }
      cout << "simp before update:\n";
      simp->print_details(mol);
      simp->update_values(mol);
      cout << "simp:\n";
      simp->print_details(mol);
    }

  // compare the analytic bmatrix to the finite displacement bmatrix
  Ref bmat_test; bmat_test << kv->describedclassvalue("bmat_test");
  if (bmat_test.nonnull()) {
      cout << "-------------- bmat_test  --------------" << endl;
      Ref kit = SCMatrixKit::default_matrixkit();
      RefSCDimension dnc(new SCDimension(bmat_test->n()));
      RefSCDimension dn3(new SCDimension(mol->natom()*3));
      RefSCMatrix bmatrix(dnc,dn3,kit);
      RefSCMatrix fd_bmatrix(dnc,dn3,kit);
      cout << "testing bmat with:\n";
      bmat_test->update_values(mol);
      bmat_test->print();
      bmat_test->bmat(mol,bmatrix);
      bmat_test->fd_bmat(mol,fd_bmatrix);
      cout << "test bmatrix:\n";
      bmatrix.print();
      cout << "fd bmatrix:\n";
      fd_bmatrix.print();
      RefSCMatrix diff = fd_bmatrix - bmatrix;
      cout << "difference between test and finite displacement bmatrix:\n";
      diff.print();
      cout << "% difference between test and finite displacement bmatrix:\n";
      for (i=0; in(); i++) {
          cout << "  coor " << scprintf("%2d",i) << ":";
          for (int j=0; j<3; j++) {
              double sum = 0.0;
              for (int k=0; knatom(); k++) {
                  sum += bmatrix(i,k*3+j);
                }
              cout << scprintf(" % 16.12f",sum);
            }
          cout << endl;
        }
      bmatrix.gi().print("The inverse bmatrix");
    }

  cout.flush();
  cerr.flush();
  
  // now we get ambitious
  Ref mc; mc << kv->describedclassvalue("molcoor");
  cout.flush();
  cerr.flush();

  if (mc.nonnull()) {
      cout << "-------------- testing molcoor  --------------" << endl;
      mc->print();

      cout.flush();
      cerr.flush();

      // do_displacement(mc,0);
      // do_displacement(mc,1);
      // do_displacement(mc,2);
      // do_displacement(mc,3);

      Ref kit = SCMatrixKit::default_matrixkit();
      RefSymmSCMatrix hessian(mc->dim(),kit);
      mc->guess_hessian(hessian);

      // cout << "The guess hessian:\n";
      // hessian.print();
    }

  Ref me; me << kv->describedclassvalue("energy");
  if (me.nonnull()) {
      cout << "-------------- testing energy  --------------" << endl;
      me->print();
    }

  Ref molhess; molhess << kv->describedclassvalue("hess");
  RefSymmSCMatrix xhessian;
  if (molhess.nonnull()) {
      xhessian = molhess->cartesian_hessian();
    }

  Ref molfreq;
  molfreq << kv->describedclassvalue("freq");
  if (molfreq.nonnull() && xhessian.nonnull()) {
      cout << "-------------- testing freq  --------------" << endl;
      molfreq->compute_frequencies(xhessian);
    }

  return 0;
}


void
do_displacement(Ref&mc,int i)
{
  if (i>=mc->dim().n()) return;
  // now try to displace the geometry
  RefSCVector internal(mc->dim(),mc->matrixkit());
  mc->to_internal(internal);
  cout << "The initial internal coordinates:\n";
  internal.print();
  internal(i) = internal(i) + 0.2;
  cout << "The new internal coordinates:\n";
  internal.print();
  mc->to_cartesian(internal);
  mc->to_internal(internal);
  cout << "The actual new internal coordinates:\n";
  internal.print();
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/molecule/moltest.in����������������������������������������������������0000644�0013352�0000144�00000027606�07357700250�021242� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������% Emacs should use -*- keyval -*- mode.

atominfo: (
    vdw_radius: (
      scale_factor = 1.2
      unit = angstrom
      H = 1.3
      Li = 0.1818
      )
    bragg_radius: (
      unit = angstrom
      H = 0.888
      )
    atomic_radius: (
      unit = angstrom
      H = 0.999
      )
    rgb: (
      H = [ 0.0 0.0 1.0 ]
      He:2 = 0.5
      )
    mass: (
      unit = amu
      H = 2.1
      )
  )

energy: (
  molecule: (
      symmetry = c2v
      { atom_labels atoms geometry } = {
            O        O     [0.0  0.0 0.0]
            H1       H     [0.0  1.0 1.0]
            H2       H     [0.0 -1.0 1.0]
        }
    ) 
  coordinates: [
       : ( atoms = [ 1 2 ] label = "r(OH1)" )
       : ( atoms = [ 1 3 ] label = "r(OH2)" )
       : ( atoms = [ 2 1 3 ] label = "theta(HOH)" )
    ]
%  force_constants: [
%      [ 1 1 4.0 ]
%      [ 2 2 4.0 ]
%      [ 3 3 2.0 ]
%      [ 1 2 1.5 ]
%      [ 1 3 0.5 ]
%      [ 2 3 0.5 ]
%    ]
  )

% TaylorMolecularEnergy does work with FinDispMolecularHessian
xhess: (
    energy = $:energy
  )

freq: (
    molecule = $:molecule
  )

big_molecule: (
    angstrom = yes
    %symmetry=d2h
    %redundant_atoms=yes
    xsymmetry_frame = [
      [ 1 0 0 ]
      [ 0 0 1 ]
      [ 0 1 0 ]
    ]

    { atoms                  geometry                } =
    {
             n   [       0.000000    0.000000    0.000000 ]
             c   [       0.000000    0.000000    1.340853 ]
             c   [       1.276285    0.000000   -0.411067 ]
             n   [      -1.044424    0.000000    2.149457 ]
             n   [       1.725764    0.000000   -1.653098 ]
             c   [       1.370758    0.000000    1.856359 ]
             c   [       2.187205    0.000000    0.735648 ]
             c   [       1.901357    0.000000    3.136948 ]
             c   [       3.568793    0.000000    0.848106 ]
             c   [      -2.281309    0.000000    1.747151 ]
             c   [       0.963636    0.000000   -2.707089 ]
             n   [      -0.394169    0.000000   -2.765670 ]
             c   [       3.278826    0.000000    3.254057 ]
             c   [       4.102557    0.000000    2.123344 ]
             c   [      -3.446446    0.000000    2.607232 ]
             c   [       1.425101    0.000000   -4.079798 ]
             h   [       1.264025    0.000000    4.001762 ]
             h   [       4.196577    0.000000   -0.023664 ]
             n   [      -2.753333    0.000000    0.472687 ]
             h   [      -2.168546    0.000000   -0.330035 ]
             h   [      -0.978957    0.000000   -1.962948 ]
             c   [      -4.111141    0.000000    0.414104 ]
             c   [      -0.866194    0.000000   -4.040136 ]
             c   [      -4.572607    0.000000    1.786813 ]
             c   [       0.298944    0.000000   -4.900217 ]
             c   [      -3.566512    0.000000    3.996510 ]
             c   [       2.710672    0.000000   -4.619997 ]
             c   [       5.428715    0.000000    2.285234 ]
             c   [       3.839479    0.000000    4.466728 ]
             n   [      -4.873266    0.000000   -0.639886 ]
             n   [      -2.103077    0.000000   -4.442443 ]
             c   [      -5.858176    0.000000    2.327010 ]
             c   [       0.419010    0.000000   -6.289496 ]
             c   [      -4.834777    0.000000    4.525021 ]
             c   [       2.824921    0.000000   -5.989220 ]
             h   [      -2.693531    0.000000    4.621985 ]
             h   [       3.573663    0.000000   -3.980803 ]
             c   [       5.952960    0.000000    3.517888 ]
             h   [       6.074619    0.000000    1.391664 ]
             c   [       5.173494    0.000000    4.587840 ]
             h   [       3.186948    0.000000    5.355469 ]
             c   [      -4.423788    0.000000   -1.881917 ]
             c   [      -3.147503    0.000000   -3.633837 ]
             c   [      -5.972424    0.000000    3.696235 ]
             c   [       1.687276    0.000000   -6.818005 ]
             h   [      -6.721165    0.000000    1.687817 ]
             h   [      -0.453971    0.000000   -6.914970 ]
             h   [       7.044639    0.000000    3.672463 ]
             h   [       5.655300    0.000000    5.579569 ]
             c   [       4.036295    0.000000   -6.552673 ]
             c   [      -4.999726    0.000000    5.850803 ]
             n   [      -3.147503    0.000000   -2.292984 ]
             c   [      -5.334707    0.000000   -3.028633 ]
             c   [      -4.518262    0.000000   -4.149345 ]
             c   [       4.154329    0.000000   -7.886964 ]
             h   [       4.926541    0.000000   -5.902195 ]
             c   [       1.852220    0.000000   -8.143787 ]
             c   [      -7.183797    0.000000    4.259686 ]
             c   [      -6.233581    0.000000    6.372209 ]
             h   [      -4.107647    0.000000    6.498765 ]
             c   [      -6.716298    0.000000   -3.141092 ]
             c   [      -5.048860    0.000000   -5.429932 ]
             h   [       5.144938    0.000000   -8.371058 ]
             c   [       3.086078    0.000000   -8.665193 ]
             h   [       0.960144    0.000000   -8.791748 ]
             c   [      -7.301831    0.000000    5.593979 ]
             h   [      -8.074043    0.000000    3.609208 ]
             h   [      -6.390672    0.000000    7.463531 ]
             c   [      -7.250060    0.000000   -4.416331 ]
             c   [      -6.426328    0.000000   -5.547041 ]
             h   [      -7.344080    0.000000   -2.269320 ]
             h   [      -4.411528    0.000000   -6.294749 ]
             h   [       3.243167    0.000000   -9.756515 ]
             h   [      -8.292441    0.000000    6.078073 ]
             c   [      -6.986981    0.000000   -6.759712 ]
             c   [      -8.576216    0.000000   -4.578218 ]
             c   [      -8.320998    0.000000   -6.880823 ]
             h   [      -6.334453    0.000000   -7.648453 ]
             c   [      -9.099795    0.000000   -5.811154 ]
             h   [      -9.222599    0.000000   -3.684999 ]
             h   [      -8.802806    0.000000   -7.872550 ]
             h   [     -10.191392    0.000000   -5.966319 ]
    }
  )

small_molecule: (
    angstrom = no
    { atoms                  geometry                } =
    {
       O   [       0.000000    0.000000    0.000000 ]
       H   [       0.000000    1.000000    1.000000 ]
       H   [       0.000000   -1.000000    1.000000 ]
       }
  )

linear_molecule: (
    angstrom = no
    { atoms                  geometry                } =
    {
       H   [       0.000000    0.100000    2.000000 ]
       C   [       0.000000    0.000000    1.000000 ]
       C   [       0.000000    0.000000   -1.000000 ]
       H   [       0.000000    0.200000   -2.000000 ]
       }
  )

enediyne: (
  symmetry = C2V
  angstroms = no
  { atoms geometry } = {
    H [ -5.3870492639   -0.0000000000    1.3995052531 ]
    H [  5.3870492639   -0.0000000000    1.3995052531 ]
    C [ -4.1906139895   -0.0000000000   -0.2149062043 ]
    C [  4.1906139895   -0.0000000000   -0.2149062043 ]
    C [ -2.8240829859    0.0000000000   -2.0097148495 ]
    C [  2.8240829859   -0.0000000000   -2.0097148495 ]
    C [ -1.2579864521   -0.0000000000   -4.2267821010 ]
    C [  1.2579864521    0.0000000000   -4.2267821010 ]
    H [ -2.2391693577   -0.0000000000   -6.0205520984 ]
    H [  2.2391693577   -0.0000000000   -6.0205520984 ]
  }
 atom_labels:1 = "H2"
)

molecule = $:small_molecule

big_molcoor: (
  molecule = $:big_molecule
  scale_bonds = 16.0
  scale_bends = 4.0
  simple_tolerance = 0.05
  update_bmatrix = yes
  given_fixed_values = yes
  fixed: [
    : ( atoms = [ 1 2 ] label = "r(OH)" value = 1.0 )
    % = [ "r(OH)" 1 2 ]
    % = [ "a(HOH)" 2 1 3 ]
    ]
  extra_bonds = [ 1 3  2 4  1 4 ]
  )

small_molcoor: (
  molecule = $:small_molecule
  scale_bonds = 16.0
  scale_bends = 4.0
  simple_tolerance = 0.05
  update_bmatrix = yes
  have_fixed_values = yes
  max_update_steps = 100
  max_update_disp = 100.0
  fixed: [
    : ( atoms = [ 2 3 ] label = "r(HH)" value = 1.5 )
    %: ( atoms = [ 1 3 ] label = "r(OH)" value = 2.2 )
    ]
  )

small_redund_molcoor: (
  molecule = $:small_molecule
  )

medium_molcoor: (
  molecule: (
      angstrom = yes
      { atoms                  geometry                } =
      {
            C      [    -1.481978    1.137918    0.053920]
            C      [    -2.377552   -0.058848    0.015422]
            N      [    -0.256358    0.721189    0.007050]
            H      [    -1.754455    2.190795    0.079781]
            C      [    -0.326866   -0.730249   -0.014562]
            C      [     1.043217    1.561636   -0.056035]
            N      [    -1.671068   -1.129599   -0.036351]
            H      [    -3.465237   -0.021159    0.023663]
            H      [     1.063541    2.111989    0.901108]
            H      [     0.887902    2.255657   -0.891111]
            N      [     0.656762   -1.486673    0.005244]
            H      [     2.056209    0.795245   -0.136829]
            H      [     0.425921   -2.467905   -0.021317]
            H      [     1.917997   -1.027989    0.094573]
            O      [     2.866992   -0.212573   -0.043377]
            H      [     3.685907   -0.333218    0.473075]
         }
    )
  scale_bonds = 16.0
  scale_bends = 4.0
  simple_tolerance = 0.05
  update_bmatrix = yes
  max_update_steps = 200
  max_update_disp = 0.5
  have_fixed_values = yes
  fixed: [
    : (
        unit = bohr
        value = 0.1
        label = "Reaction Coordinate"
        coor: [
            : (atoms = [ 6 12] label = "r(CH)")
            : (atoms = [12 15] label = "r(HO)")
            : (atoms = [15 14] label = "r(OH)")
            : (atoms = [14 11] label = "r(HN)")
          ]
        coef = [
             1.0
            -1.0
             1.0
            -1.0
          ]
      )
    ]
  extra_bonds = [ 12 6  12 15  14 15  11 14 ]
  )

molcoor = $:small_redund_molcoor

custom_simp: [
     = [ "st____1" 1 2 ]
     = [ "st2" 1 3 ]
    : (
        label = "lin1"
        value = 1.1
        { coef  coor } = {
          1.0   $:simp:0
         -1.0   $:simp:1
         }
       )
     = ["st2_again" 1 3]
    : (
        label = "lin2"
        value = 1.1
        { coef  coor } = {
          1.0   $:simp:0
         -1.0   $:simp:1
         -1.0   $:simp:2
         -1.0   $:simp:3
         }
       )
  ]

generator: (
    molecule = $:molecule
    linear_bend = no
    linear_bend_threshold = 10.0
    linear_tors = no
    linear_tors_threshold = 10.0
  )

generated_simp: (
  generator = $:generator
  )

simp = $:generated_simp

bmat_test = $:simp

renderer: (
    filename = "moltest.oogl"
  )

ball: (
    appearance: (
        level = 3
      )
    molecule = $..:molecule
    atominfo = $..:atominfo
  )

surf: (
    surface: (
        surface: (
            verbose = yes
          )
        vdw: (
            molecule = $:molecule
            atominfo = $:atominfo
          )
        con: (
            molecule = $:molecule
            probe_radius = 2.6456173
            atominfo = $:atominfo
          )
        volume = $con
        resolution = 0.5
        remove_short_edges = 1
        remove_slender_triangles = 1
        short_edge_factor = 0.4
        slender_triangle_factor = 0.2
        initialize = yes
      )
    molecule = $:molecule
    atominfo = $:atominfo
  )

renderedmolecule = $:surf
��������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/molecule/out.cc��������������������������������������������������������0000644�0013352�0000144�00000012325�07452522321�020326� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// out.cc
//
// Modifications are
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

/* out.cc -- implementation of the out-of-plane internal coordinate class
 *
 *      THIS SOFTWARE FITS THE DESCRIPTION IN THE U.S. COPYRIGHT ACT OF A
 *      "UNITED STATES GOVERNMENT WORK".  IT WAS WRITTEN AS A PART OF THE
 *      AUTHOR'S OFFICIAL DUTIES AS A GOVERNMENT EMPLOYEE.  THIS MEANS IT
 *      CANNOT BE COPYRIGHTED.  THIS SOFTWARE IS FREELY AVAILABLE TO THE
 *      PUBLIC FOR USE WITHOUT A COPYRIGHT NOTICE, AND THERE ARE NO
 *      RESTRICTIONS ON ITS USE, NOW OR SUBSEQUENTLY.
 *
 *  Author:
 *      E. T. Seidl
 *      Bldg. 12A, Rm. 2033
 *      Computer Systems Laboratory
 *      Division of Computer Research and Technology
 *      National Institutes of Health
 *      Bethesda, Maryland 20892
 *      Internet: seidl@alw.nih.gov
 *      February, 1993
 */

#include 
#include 

#include 
#include 

using namespace sc;

static ClassDesc OutSimpleCo_cd(
  typeid(OutSimpleCo),"OutSimpleCo",1,"public SimpleCo",
  create, create, create);
SimpleCo_IMPL(OutSimpleCo)

OutSimpleCo::OutSimpleCo() : SimpleCo(4) {}

OutSimpleCo::OutSimpleCo(const OutSimpleCo& s)
  : SimpleCo(4)
{
  *this=s;
}

OutSimpleCo::OutSimpleCo(const char *refr, int a1, int a2, int a3, int a4)
  : SimpleCo(4,refr)
{
  atoms[0]=a1; atoms[1]=a2; atoms[2]=a3; atoms[3]=a4;
}

OutSimpleCo::OutSimpleCo(const Ref &kv) :
  SimpleCo(kv,4)
{
}

OutSimpleCo::~OutSimpleCo()
{
}

OutSimpleCo&
OutSimpleCo::operator=(const OutSimpleCo& s)
{
  if(label_) delete[] label_;
  label_=new char[strlen(s.label_)+1];
  strcpy(label_,s.label_);
  atoms[0]=s.atoms[0]; atoms[1]=s.atoms[1]; atoms[2]=s.atoms[2];
  atoms[3]=s.atoms[3];
  return *this;
}

double
OutSimpleCo::calc_intco(Molecule& m, double *bmat, double coeff)
{
  int a=atoms[0]-1; int b=atoms[1]-1; int c=atoms[2]-1; int d=atoms[3]-1;
  SCVector3 u1,u2,u3,z1;

  SCVector3 ra(m.r(a));
  SCVector3 rb(m.r(b));
  SCVector3 rc(m.r(c));
  SCVector3 rd(m.r(d));

  u1 = ra-rb;
  u1.normalize();
  u2 = rc-rb;
  u2.normalize();
  u3 = rd-rb;
  u3.normalize();

  z1 = u2.perp_unit(u3);
  double st=u1.dot(z1);
  double ct=s2(st);

  value_ = (st<0) ? -acos(ct) : acos(ct);

  if (bmat) {
    double uu,vv;
    SCVector3 ww,xx,zz;
    double cphi1 = u2.dot(u3);
    double sphi1 = s2(cphi1);
    double cphi2 = u3.dot(u1);
    double cphi3 = u2.dot(u1);
    double den = ct * sphi1*sphi1;
    double sthta2 = (cphi1*cphi2-cphi3)/
              (den*rc.dist(rb));
    double sthta3 = (cphi1*cphi3-cphi2)/
              (den*rd.dist(rb));
#if OLD_BMAT
    sthta2 /= bohr;
    sthta3 /= bohr;
#endif
    int j;
    for(j=0; j < 3; j++) {
      ww[j] = z1[j]*sthta2;
      zz[j] = z1[j]*sthta3;
    }
    xx = z1.perp_unit(u1);
    z1 = u1.perp_unit(xx);
    double r1i = 1.0/ra.dist(rb);
#if OLD_BMAT
    r1i /= bohr;
#endif    
    for(j=0; j < 3; j++) {
      uu = z1[j]*r1i;
      vv = -uu-ww[j]-zz[j];
      bmat[a*3+j] += coeff*uu;
      bmat[b*3+j] += coeff*vv;
      bmat[c*3+j] += coeff*ww[j];
      bmat[d*3+j] += coeff*zz[j];
    }
  }

  return value_;
}


double
OutSimpleCo::calc_force_con(Molecule& m)
{
  int x=atoms[0]-1;
  int a=atoms[1]-1; int b=atoms[2]-1; int c=atoms[3]-1;

  SCVector3 ra(m.r(a));
  SCVector3 rx(m.r(x));

  double rad_ab =   m.atominfo()->atomic_radius(m.Z(a))
                  + m.atominfo()->atomic_radius(m.Z(b));

  double rad_ac =   m.atominfo()->atomic_radius(m.Z(a))
                  + m.atominfo()->atomic_radius(m.Z(c));

  double rad_ax =   m.atominfo()->atomic_radius(m.Z(a))
                  + m.atominfo()->atomic_radius(m.Z(x));

  double r_ax = ra.dist(rx);

  calc_intco(m);

  double k = 0.0025 + 0.0061*pow((rad_ab*rad_ac),0.80)*pow(cos(value()),4.0) *
                           exp(-3.0*(r_ax-rad_ax));

#if OLD_BMAT
  // return force constant in mdyn*ang/rad^2
  return k*4.359813653;
#else  
  return k;
#endif  
}

const char *
OutSimpleCo::ctype() const
{
  return "OUT";
}

double
OutSimpleCo::radians() const
{
  return value_;
}

double
OutSimpleCo::degrees() const
{
  return value_*rtd;
}

double
OutSimpleCo::preferred_value() const
{
  return value_*rtd;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/molecule/redund.cc�����������������������������������������������������0000644�0013352�0000144�00000006670�07452522321�021006� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// redund.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

#include 
#include 
#include 
#include 
#include 
#include 

#include 

using namespace sc;

///////////////////////////////////////////////////////////////////////////
// members of RedundMolecularCoor

static ClassDesc RedundMolecularCoor_cd(
  typeid(RedundMolecularCoor),"RedundMolecularCoor",1,"public IntMolecularCoor",
  0, create, create);

RedundMolecularCoor::RedundMolecularCoor(Ref&mol):
  IntMolecularCoor(mol)
{
  init();
}

RedundMolecularCoor::RedundMolecularCoor(const Ref& keyval):
  IntMolecularCoor(keyval)
{
  init();
}

RedundMolecularCoor::RedundMolecularCoor(StateIn& s):
  IntMolecularCoor(s)
{
}

RedundMolecularCoor::~RedundMolecularCoor()
{
}

void
RedundMolecularCoor::save_data_state(StateOut&s)
{
  IntMolecularCoor::save_data_state(s);
}

void
RedundMolecularCoor::form_coordinates(int keep_variable)
{
  if (!keep_variable) variable_ = all_;

  if (form_print_simples_) print_simples(ExEnv::out0());
  if (form_print_variable_) print_variable(ExEnv::out0());
  if (form_print_constant_) print_constant(ExEnv::out0());
}

void
RedundMolecularCoor::guess_hessian(RefSymmSCMatrix&hessian)
{
  variable_->guess_hessian(molecule_,hessian);
}

RefSymmSCMatrix
RedundMolecularCoor::inverse_hessian(RefSymmSCMatrix& hessian)
{
  RefSCDimension dredun = hessian.dim();
  
  // form bmat for variable coordinates (ie all the simples)
  RefSCMatrix bmat(dredun,dnatom3_,matrixkit_);
  variable_->bmat(molecule_,bmat);
  
  // and form G = (B*B+)
  RefSymmSCMatrix bmbt(dredun,matrixkit_);
  bmbt.assign(0.0);
  bmbt.accumulate_symmetric_product(bmat);

  // free bmat, and allocate storage for the projection matrix p
  bmat = 0;

  RefSCMatrix p(dredun,dredun,matrixkit_);
  p.assign(0.0);

  // form p = G- * G
  for (int i=0; i < dredun->n(); i++)
    p.set_element(i,i,1.0);
  p = bmbt * p;
  p = bmbt.gi()*p;
  
  // accumulate (p*hessian*p).gi() into bmbt
  bmbt.assign(0.0);
  bmbt.accumulate_transform(p,hessian);
  bmbt = bmbt.gi();
  
  // finally return hinv = p*(p*h*p)-*p
  RefSymmSCMatrix thess = hessian.clone();
  thess.assign(0.0);
  thess.accumulate_transform(p,bmbt);
  return thess;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/molecule/simple.cc�����������������������������������������������������0000644�0013352�0000144�00000013427�10245262777�021026� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������
/* simple.cc -- implementation of the simple internal coordinate classes
 *
 *      THIS SOFTWARE FITS THE DESCRIPTION IN THE U.S. COPYRIGHT ACT OF A
 *      "UNITED STATES GOVERNMENT WORK".  IT WAS WRITTEN AS A PART OF THE
 *      AUTHOR'S OFFICIAL DUTIES AS A GOVERNMENT EMPLOYEE.  THIS MEANS IT
 *      CANNOT BE COPYRIGHTED.  THIS SOFTWARE IS FREELY AVAILABLE TO THE
 *      PUBLIC FOR USE WITHOUT A COPYRIGHT NOTICE, AND THERE ARE NO
 *      RESTRICTIONS ON ITS USE, NOW OR SUBSEQUENTLY.
 *
 *  Author:
 *      E. T. Seidl
 *      Bldg. 12A, Rm. 2033
 *      Computer Systems Laboratory
 *      Division of Computer Research and Technology
 *      National Institutes of Health
 *      Bethesda, Maryland 20892
 *      Internet: seidl@alw.nih.gov
 *      February, 1993
 */

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 

#if defined(SGI) && !defined(__GNUC__)
#include 
#endif

#include 
#include 
#include 
#include 
#include 

#include 

using namespace std;
using namespace sc;

//////////////////////////////////////////////////////////////////////

static ClassDesc SimpleCo_cd(
  typeid(SimpleCo),"SimpleCo",1,"public IntCoor",
  0, 0, 0);

SimpleCo::SimpleCo():
  natoms_(0),
  atoms(0)
{
}

SimpleCo::SimpleCo(int na, const char *re) :
  IntCoor(re),
  natoms_(na), atoms(0)
{
  atoms=new int[na]; memset(atoms,'\0',sizeof(int)*na);
}

SimpleCo::SimpleCo(const Ref&kv,int na) :
  IntCoor(kv),
  natoms_(na), atoms(0)
{
  atoms=new int[na];
  memset(atoms,'\0',sizeof(int)*na);

  if (kv->count() == 0) {
      int i;
      for (i=0; iintvalue("atoms",i);
          if (kv->error() != KeyVal::OK) break;
        }
      if (i == 0) {
          // couldn't find any atoms so look for a molecule and atom labels
          Ref mol; mol << kv->describedclassvalue("molecule");
          if (mol.nonnull()) {
              for (i=0; ipcharvalue("atom_labels", i);
                  if (kv->error() != KeyVal::OK) break;
                  atoms[i] = mol->atom_label_to_index(label) + 1;
                  delete[] label;
                  if (atoms[i] == 0) break;
                }
            }
        }
      if (i != na) {
          InputError ex("KeyVal CTOR: missing one of the atoms "
                        "or atom_labels (requires a molecule too) "
                        "or an atom label was invalid",
                        __FILE__, __LINE__, 0, 0, class_desc());
          try {
              kv->errortrace(ex.elaborate());
            }
          catch (...) {}
          throw ex;
        }
    }
  else {
      // This is a shorthand form for the input that doesn't allow
      // the specification of a value.
      if (label_) delete[] label_;
      label_=kv->pcharvalue(0);
      for (int i=0; iintvalue(i+1);
          if (kv->error() != KeyVal::OK) {
              InputError ex("KeyVal CTOR: missing an atom",
                            __FILE__, __LINE__, 0, 0, class_desc());
              try {
                  kv->errortrace(ex.elaborate());
                }
              catch (...) {}
              throw ex;
            }
        }
    }
}

SimpleCo::~SimpleCo()
{
  if(atoms) delete[] atoms; atoms=0;
  natoms_=0;
}

void
SimpleCo::save_data_state(StateOut& s)
{
  IntCoor::save_data_state(s);
  s.put(natoms_);
  s.put(atoms,natoms_);
}

SimpleCo::SimpleCo(StateIn& si):
  IntCoor(si)
{
  si.get(natoms_);
  si.get(atoms);
}

int
SimpleCo::natoms() const
{
  return natoms_;
}

int
SimpleCo::operator[](int i) const
{
  return atoms[i];
}

int
SimpleCo::operator!=(SimpleCo&u)
{
  return !(*this==u);
}

int
SimpleCo::operator==(SimpleCo& sc)
{
  if(label_ && !sc.label_ || !label_ && sc.label_) return 0;
  if(label_ && strcmp(label_,sc.label_)) return 0;

  if(atoms && !sc.atoms || !atoms && sc.atoms) return 0;
  if(atoms)
    for(int i=0; i < natoms_; i++) if (atoms[i]!=sc.atoms[i]) return 0;

  return 1;
}

double
SimpleCo::force_constant(Ref&mol)
{
  return calc_force_con(*mol);
}

// this updates the values before it computes the bmatrix,
// which is not quite what I wanted--but close enough
void
SimpleCo::bmat(const Ref&mol,RefSCVector&bmat,double coef)
{
  int i;
  int n = bmat.dim().n();

  double* v = new double[n];
  for (i=0; i&mol)
{
  calc_intco(*mol);
}

void
SimpleCo::print_details(const Ref &mol, ostream& os) const
{
  os << indent
     << scprintf("%-5s %7s %11.5f", ctype(), (label()?label():""),
                 preferred_value());
  
  int i;
  for (i=0; iatom_symbol(atoms[i]-1);
          separator = "-";
        }
    }

  os << endl;
  
}

// this doesn't catch all cases, it would be best for each subclass
// to override this
int
SimpleCo::equivalent(Ref&c)
{
  if (class_desc() != c->class_desc()) {
      return 0;
    }
  SimpleCo* sc = dynamic_cast(c.pointer());
  if (natoms_ != sc->natoms_) return 0; // this should never be the case
  for (int i=0; iatoms[i]) return 0;
    }
  return 1;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/molecule/simple.h������������������������������������������������������0000644�0013352�0000144�00000050317�10243243117�020650� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������
/* simple.h -- definition of the simple internal coordinate classes
 *
 *      THIS SOFTWARE FITS THE DESCRIPTION IN THE U.S. COPYRIGHT ACT OF A
 *      "UNITED STATES GOVERNMENT WORK".  IT WAS WRITTEN AS A PART OF THE
 *      AUTHOR'S OFFICIAL DUTIES AS A GOVERNMENT EMPLOYEE.  THIS MEANS IT
 *      CANNOT BE COPYRIGHTED.  THIS SOFTWARE IS FREELY AVAILABLE TO THE
 *      PUBLIC FOR USE WITHOUT A COPYRIGHT NOTICE, AND THERE ARE NO
 *      RESTRICTIONS ON ITS USE, NOW OR SUBSEQUENTLY.
 *
 *  Author:
 *      E. T. Seidl
 *      Bldg. 12A, Rm. 2033
 *      Computer Systems Laboratory
 *      Division of Computer Research and Technology
 *      National Institutes of Health
 *      Bethesda, Maryland 20892
 *      Internet: seidl@alw.nih.gov
 *      February, 1993
 */

#ifndef _intco_simple_h
#define _intco_simple_h

#ifdef __GNUC__
#pragma interface
#endif


#include 

#include 
#include 
#include 
#include 
#include 

#include 

namespace sc {

// ////////////////////////////////////////////////////////////////////////

/**
The SimpleCo abstract class describes a simple internal coordinate
of a molecule.  The number atoms involved can be 2, 3 or 4 and is
determined by the specialization of SimpleCo.

There are three ways to specify the atoms involved in the internal
coordinate.  The first way is a shorthand notation, just a vector of a
label followed by the atom numbers (starting at 1) is given.  For example,
a stretch between two atoms, 1 and 2, is given, in the
ParsedKeyVal format, as

  stretch: [ R12 1 2 ]



The other two ways to specify the atoms are more general.  With them, it is
possible to give parameters for the IntCoor base class (and thus
give the value of the coordinate).  In the first of these input formats, a
vector associated with the keyword atoms gives the atom numbers.
The following specification for stretch is equivalent to that
above:

  stretch:( label = R12 atoms = [ 1 2 ] )



In the second, a vector, atom_labels, is given along with a
Molecule object.  The atom labels are looked up in the
Molecule object to find the atom numbers.
The following specification for stretch is equivalent to those
above:

  molecule: (
    { atom_labels atoms   geometry      } = {
          H1         H   [ 1.0 0.0 0.0 ]
          H2         H   [-1.0 0.0 0.0 ] } )
  stretch:( label = R12
                          atom_labels = [ H1 H2 ]
                          molecule = $:molecule )


 */
class SimpleCo : public IntCoor {
  protected:
    int natoms_;
    int *atoms;

  public:
    SimpleCo();
    /** This constructor takes an integer argument which is the number of
     atoms needed to describe the coordinate.  A second optional char*
     argument is a label for the coordinate.  This argument is passed on to
     the IntCoor constructor. */
    SimpleCo(int,const char* =0);
    /// The KeyVal constructor requires the number of atoms.
    SimpleCo(const Ref&,int natom);

    virtual ~SimpleCo();

    /// Returns the number of atoms in the coordinate.
    int natoms() const;
    /// Returns the index of the i'th atom in the coordinate.
    int operator[](int i) const;

    void save_data_state(StateOut&);
    SimpleCo(StateIn&);

    virtual int operator==(SimpleCo&);
    int operator!=(SimpleCo&u);

    // these IntCoor members are implemented in term of
    // the calc_force_con and calc_intco members.
    /// Returns an approximate force constant (a la Almlof).
    double force_constant(Ref&);
    /** Recalculates the value of the coordinate based on the geometry
        in the Molecule. */
    void update_value(const Ref&);
    /// Fill in a row of the B matrix.
    void bmat(const Ref&,RefSCVector&bmat,double coef = 1.0);

    /// Calculates an approximate force constant and returns it's value.
    virtual double calc_force_con(Molecule&) = 0;
    /** Calculate the value of the coordinate based on what's in Molecule.
        If given a double*, fill in that part of the B matrix.  If the
        bmatrix is to be calculated, the third argument gives the
        coefficient. */
    virtual double calc_intco(Molecule&, double* =0, double =1) = 0;

    /// Print the coordinate.
    void print_details(const Ref &,
                       std::ostream& = ExEnv::out0()) const;
    
    /** Tests to see if two coordinates are equivalent to each other.
        This is false if the atoms don't match. */
    int equivalent(Ref&);
  };



// ///////////////////////////////////////////////////////////////////////

#define SimpleCo_DECLARE(classname)					      \
  public:								      \
    virtual classname& operator=(const classname&);			      \
    SimpleCo& operator=(const SimpleCo&);				      \
    double calc_force_con(Molecule&);					      \
    double calc_intco(Molecule&, double* =0, double =1);		      \
    classname(StateIn&);						      \
    void save_data_state(StateOut&)

#define SimpleCo_IMPL_eq(classname)					      \
SimpleCo& classname::operator=(const SimpleCo& c)			      \
{									      \
  classname *cp = dynamic_cast((SimpleCo*)&c);			      \
  if(cp) {								      \
      *this=*cp;							      \
    }									      \
  else {								      \
      natoms_ = 0;							      \
      atoms = 0;							      \
    }									      \
									      \
  return *this;								      \
  }

#define SimpleCo_IMPL_StateIn(classname)				      \
classname::classname(StateIn&si):					      \
  SimpleCo(si)								      \
{									      \
}

#define SimpleCo_IMPL_save_data_state(classname)			      \
void classname::save_data_state(StateOut&so)				      \
{									      \
  SimpleCo::save_data_state(so);					      \
}

#define SimpleCo_IMPL(classname)		\
        SimpleCo_IMPL_eq(classname)		\
        SimpleCo_IMPL_StateIn(classname)	\
        SimpleCo_IMPL_save_data_state(classname)

// ///////////////////////////////////////////////////////////////////////

/**
The StreSimpleCo class describes an stretch internal coordinate of a
molecule.  The input is described in the documentation of its parent
class SimpleCo.

Designating the two atoms as \f$a\f$ and \f$b\f$ and their cartesian
positions as \f$\bar{r}_a\f$ and \f$\bar{r}_b\f$, the value of the
coordinate, \f$r\f$, is \f[ r = \| \bar{r}_a - \bar{r}_b \| \f] */
class StreSimpleCo : public SimpleCo {
    SimpleCo_DECLARE(StreSimpleCo);
  public:
    StreSimpleCo();
    StreSimpleCo(const StreSimpleCo&);
    /** This constructor takes a string containing a label, and two integers
      which are the indices of the atoms we're measuring the distance between.
      Atom numbering begins at atom 1, not atom 0. */
    StreSimpleCo(const char*, int, int);
    /** The KeyVal constructor.  This calls the SimpleCo keyval constructor
        with an integer argument of 2. */
    StreSimpleCo(const Ref&);

    ~StreSimpleCo();

    /// Always returns the string "STRE".
    const char * ctype() const;

    /// Returns the distance between the two atoms in atomic units.
    double bohr() const;
    /// Returns the distance between the two atoms in angstrom units.
    double angstrom() const;
    /// Returns the distance between the two atoms in angstrom units.
    double preferred_value() const;
  };

typedef StreSimpleCo Stre;

// ///////////////////////////////////////////////////////////////////////

static const double rtd = 180.0/M_PI;

/** The BendSimpleCo class describes an bend internal coordinate of a
molecule.  The input is described in the documentation of its parent class
SimpleCo.

Designating the three atoms as \f$a\f$, \f$b\f$, and \f$c\f$ and their
cartesian positions as \f$\bar{r}_a\f$, \f$\bar{r}_b\f$, and
\f$\bar{r}_c\f$, the value of the coordinate, \f$\theta\f$, is given by

\f[ \bar{u}_{ab} = \frac{\bar{r}_a - \bar{r}_b}{\| \bar{r}_a - \bar{r}_b \|}\f]
\f[ \bar{u}_{cb} = \frac{\bar{r}_c - \bar{r}_b}{\| \bar{r}_c - \bar{r}_b \|}\f]
\f[ \theta       = \arccos ( \bar{u}_{ab} \cdot \bar{u}_{cb} ) \f]

*/
class BendSimpleCo : public SimpleCo { 
    SimpleCo_DECLARE(BendSimpleCo);
  public:
    BendSimpleCo();
    BendSimpleCo(const BendSimpleCo&);
    /** This constructor takes a string containing a label, and three
     integers a, b, and c which give the indices of the atoms involved in
     the angle abc. Atom numbering begins at atom 1, not atom 0. */
    BendSimpleCo(const char*, int, int, int);
    /** The KeyVal constructor.  This calls the SimpleCo keyval constructor
        with an integer argument of 3. */
    BendSimpleCo(const Ref&);

    ~BendSimpleCo();

    /// Always returns the string "BEND".
    const char * ctype() const;
    
    /// Returns the value of the angle abc in radians.
    double radians() const;
    /// Returns the value of the angle abc in degrees.
    double degrees() const;
    /// Returns the value of the angle abc in degrees.
    double preferred_value() const;
  };

typedef BendSimpleCo Bend;

// ///////////////////////////////////////////////////////////////////////

/**
   
The TorsSimpleCo class describes an torsion internal coordinate of a
molecule.  The input is described in the documentation of its parent
class SimpleCo.

Designating the four atoms as \f$a\f$, \f$b\f$, \f$c\f$, and \f$d\f$ and
their cartesian positions as \f$\bar{r}_a\f$, \f$\bar{r}_b\f$,
\f$\bar{r}_c\f$, and \f$\bar{r}_d\f$, the value of the coordinate,
\f$\tau\f$, is given by

\f[ \bar{u}_{ab} = \frac{\bar{r}_a - \bar{r}_b}{\| \bar{r}_a - \bar{r}_b \|}\f]
\f[ \bar{u}_{cb} = \frac{\bar{r}_c - \bar{r}_b}{\| \bar{r}_c - \bar{r}_b \|}\f]
\f[ \bar{u}_{cd} = \frac{\bar{r}_c - \bar{r}_d}{\| \bar{r}_c - \bar{r}_b \|}\f]
\f[ \bar{n}_{abc}= \frac{\bar{u}_{ab} \times \bar{u}_{cb}}
                       {\| \bar{u}_{ab} \times \bar{u}_{cb} \|} \f]
\f[ \bar{n}_{bcd}= \frac{\bar{u}_{cd} \times \bar{u}_{bc}}
                       {\| \bar{u}_{cd} \times \bar{u}_{bc} \|} \f]
\f[ s = \left\{
    \begin{array}{ll}
        1 & \mbox{if $(\bar{n}_{abc}\times\bar{n}_{bcd}) \cdot \bar{u}_{cb}
                  > 0;$} \\
       -1 & \mbox{otherwise}
    \end{array} \right.
 \f]
\f[ \tau         = s \arccos ( - \bar{n}_{abc} \cdot \bar{n}_{bcd} ) \f]

*/
class TorsSimpleCo : public SimpleCo { 
    SimpleCo_DECLARE(TorsSimpleCo);
  public:
    TorsSimpleCo();
    TorsSimpleCo(const TorsSimpleCo&);
    /** This constructor takes a string containing a label, and four
     integers a, b, c, and d which give the indices of the atoms involved in
     the torsion angle abcd. Atom numbering begins at atom 1, not atom 0. */
    TorsSimpleCo(const char *refr, int, int, int, int);
    /** The KeyVal constructor.  This calls the
        SimpleCo keyval constructor with an integer argument of 4. */
    TorsSimpleCo(const Ref&);

    ~TorsSimpleCo();

    /// Always returns the string "TORS".
    const char * ctype() const;
    
    /// Returns the value of the angle abc in radians.
    double radians() const;
    /// Returns the value of the angle abc in degrees.
    double degrees() const;
    /// Returns the value of the angle abc in degrees.
    double preferred_value() const;
  };

typedef TorsSimpleCo Tors;

// ///////////////////////////////////////////////////////////////////////

/**
The ScaledTorsSimpleCo class describes an scaled torsion internal
coordinate of a molecule.  The scaled torsion is more stable that ordinary
torsions (see the TorsSimpleCo class) in describing situations
where one of the torsions plane's is given by three near linear atoms.

Designating the four atoms as \f$a\f$, \f$b\f$, \f$c\f$, and \f$d\f$ and
their cartesian positions as \f$\bar{r}_a\f$, \f$\bar{r}_b\f$,
\f$\bar{r}_c\f$, and \f$\bar{r}_d\f$, the value of the coordinate,
\f$\tau_s\f$, is given by

\f[ \bar{u}_{ab} = \frac{\bar{r}_a - \bar{r}_b}{\| \bar{r}_a - \bar{r}_b \|}\f]
\f[ \bar{u}_{cb} = \frac{\bar{r}_c - \bar{r}_b}{\| \bar{r}_c - \bar{r}_b \|}\f]
\f[ \bar{u}_{cd} = \frac{\bar{r}_c - \bar{r}_d}{\| \bar{r}_c - \bar{r}_b \|}\f]
\f[ \bar{n}_{abc}= \frac{\bar{u}_{ab} \times \bar{u}_{cb}}
                       {\| \bar{u}_{ab} \times \bar{u}_{cb} \|}\f]
\f[ \bar{n}_{bcd}= \frac{\bar{u}_{cd} \times \bar{u}_{cb}}
                       {\| \bar{u}_{cd} \times \bar{u}_{cb} \|}\f]
\f[ s = \left\{
    \begin{array}{ll}
      -1 & \mbox{if $(\bar{n}_{abc}\times\bar{n}_{bcd})
                                  \cdot \bar{u}_{cb} > 0$} \\
       1 & \mbox{otherwise}
    \end{array}
    \right.
\f]
\f[ \tau_s       = s \sqrt{\left(1-(\bar{u}_{ab} \cdot \bar{u}_{cb}\right)^2)
                        \left(1-(\bar{u}_{cb} \cdot \bar{u}_{cd}\right)^2)}
                  \arccos ( - \bar{n}_{abc} \cdot \bar{n}_{bcd} )\f]

 */
class ScaledTorsSimpleCo : public SimpleCo { 
    SimpleCo_DECLARE(ScaledTorsSimpleCo);
  private:
    double old_torsion_;
  public:
    ScaledTorsSimpleCo();
    ScaledTorsSimpleCo(const ScaledTorsSimpleCo&);
    /** This constructor takes a string containing a label, and four
     integers a, b, c, and d which give the indices of the atoms involved in
     the torsion angle abcd. Atom numbering begins at atom 1, not atom 0. */
    ScaledTorsSimpleCo(const char *refr, int, int, int, int);
    /** The KeyVal constructor.  This calls the
        SimpleCo keyval constructor with an integer argument of 4. */
    ScaledTorsSimpleCo(const Ref&);

    ~ScaledTorsSimpleCo();

    /// Always returns the string "TORS".
    const char * ctype() const;
    
    /// Returns the value of the angle abc in radians.
    double radians() const;
    /// Returns the value of the angle abc in degrees.
    double degrees() const;
    /// Returns the value of the angle abc in degrees.
    double preferred_value() const;
  };

typedef ScaledTorsSimpleCo ScaledTors;

// ///////////////////////////////////////////////////////////////////////

/*
The OutSimpleCo class describes an out-of-plane internal coordinate
of a molecule.  The input is described in the documentation of its parent
class SimpleCo.

Designating the four atoms as \f$a\f$, \f$b\f$, \f$c\f$, and \f$d\f$ and
their cartesian positions as \f$\bar{r}_a\f$, \f$\bar{r}_b\f$,
\f$\bar{r}_c\f$, and \f$\bar{r}_d\f$, the value of the coordinate,
\f$\tau\f$, is given by

\f[ \bar{u}_{ab} = \frac{\bar{r}_a - \bar{r}_b}{\| \bar{r}_a - \bar{r}_b \|}\f]
\f[ \bar{u}_{cb} = \frac{\bar{r}_b - \bar{r}_c}{\| \bar{r}_c - \bar{r}_b \|}\f]
\f[ \bar{u}_{db} = \frac{\bar{r}_c - \bar{r}_d}{\| \bar{r}_c - \bar{r}_b \|}\f]
\f[ \bar{n}_{bcd}= \frac{\bar{u}_{cb} \times \bar{u}_{db}}
                     {\| \bar{u}_{cb} \times \bar{u}_{db} \|}\f]
\f[ \phi         = \arcsin ( \bar{u}_{ab} \cdot \bar{n}_{bcd} )\f]

*/
class OutSimpleCo : public SimpleCo { 
    SimpleCo_DECLARE(OutSimpleCo);
  public:
    OutSimpleCo();
    OutSimpleCo(const OutSimpleCo&);
    /** This constructor takes a string containing a label, and four
     integers a, b, c, and d which give the indices of the atoms involved in
     the out-of-plane angle abcd. Atom numbering begins at atom 1, not
     atom 0. */
    OutSimpleCo(const char *refr, int, int, int, int);
    /** The KeyVal constructor.  This calls the SimpleCo keyval
        constructor with an integer argument of 4. */
    OutSimpleCo(const Ref&);

    ~OutSimpleCo();

    /// Always returns the string "OUT".
    const char * ctype() const;
    
    /// Returns the value of the angle abc in radians.
    double radians() const;
    /// Returns the value of the angle abc in degrees.
    double degrees() const;
    /// Returns the value of the angle abc in degrees.
    double preferred_value() const;
  };

typedef OutSimpleCo Out;

// ///////////////////////////////////////////////////////////////////////

/** The LinIPSimpleCo class describes an in-plane component of a linear
bend internal coordinate of a molecule.  The input is described in the
documentation of its parent class SimpleCo.  A vector, \f$\bar{u}\f$, given
as the keyword u, that is not colinear with either \f$\bar{r}_a -
\bar{r}_b\f$ or \f$\bar{r}_b - \bar{r}_c\f$ must be provided, where
\f$\bar{r}_a\f$, \f$\bar{r}_b\f$, and \f$\bar{r}_c\f$ are the positions of
the first, second, and third atoms, respectively.

  Usually, LinIPSimpleCo is used with a corresponding LinOPSimpleCo, which
is given exactly the same u.

Designating the three atoms as \f$a\f$, \f$b\f$, and \f$c\f$ and their
cartesian positions as \f$\bar{r}_a\f$, \f$\bar{r}_b\f$, and
\f$\bar{r}_c\f$, the value of the coordinate, \f$\theta_i\f$, is given by

\f[ \bar{u}_{ab} = \frac{\bar{r}_a - \bar{r}_b}{\| \bar{r}_a - \bar{r}_b \|}\f]
\f[ \bar{u}_{cb} = \frac{\bar{r}_b - \bar{r}_c}{\| \bar{r}_c - \bar{r}_b \|}\f]
\f[ \theta_i     = \pi - \arccos ( \bar{u}_{ab} \cdot \bar{u} )
                    - \arccos ( \bar{u}_{cb} \cdot \bar{u} )\f]

*/
class LinIPSimpleCo : public SimpleCo { 
    SimpleCo_DECLARE(LinIPSimpleCo);
  private:
    SCVector3 u2;
  public:
    LinIPSimpleCo();
    LinIPSimpleCo(const LinIPSimpleCo&);
    /** This constructor takes a string containing a label, and three
     integers a, b, and d which give the indices of the atoms involved in
     the linear angle abc.  The last argument, u, is a unit vector
     used to defined the direction in which distortion is measured.
     Atom numbering begins at atom 1, not atom 0. */
    LinIPSimpleCo(const char *refr, int, int, int, const SCVector3 &u);
    /** The KeyVal constructor.  This calls the SimpleCo keyval
        constructor with an integer argument of 3. */
    LinIPSimpleCo(const Ref&);

    ~LinIPSimpleCo();

    /// Always returns the string "LINIP".
    const char * ctype() const;

    /// Returns the value of the angle abc in radians.
    double radians() const;
    /// Returns the value of the angle abc in degrees.
    double degrees() const;
    /// Returns the value of the angle abc in degrees.
    double preferred_value() const;
  };

typedef LinIPSimpleCo LinIP;

// ///////////////////////////////////////////////////////////////////////

/** The LinOPSimpleCo class describes an out-of-plane component of a linear
bend internal coordinate of a molecule.  The input is described in the
documentation of its parent class SimpleCo.  A vector, \f$\bar{u}\f$, given
as the keyword u, that is not colinear with either \f$\bar{r}_a -
\bar{r}_b\f$ or \f$\bar{r}_b - \bar{r}_c\f$ must be provided, where
\f$\bar{r}_a\f$, \f$\bar{r}_b\f$, and \f$\bar{r}_c\f$ are the positions of
the first, second, and third atoms, respectively.

  Usually, LinOPSimpleCo is used with a corresponding LinIPSimpleCo, which
is given exactly the same u.

Designating the three atoms as \f$a\f$, \f$b\f$, and \f$c\f$ and their
cartesian positions as \f$\bar{r}_a\f$, \f$\bar{r}_b\f$, and
\f$\bar{r}_c\f$, the value of the coordinate, \f$\theta_o\f$, is given by


\f[ \bar{u}_{ab} = \frac{\bar{r}_a - \bar{r}_b}{\| \bar{r}_a - \bar{r}_b \|}\f]
\f[ \bar{u}_{cb} = \frac{\bar{r}_b - \bar{r}_c}{\| \bar{r}_c - \bar{r}_b \|}\f]
\f[ \bar{n}      = \frac{\bar{u} \times \bar{u}_{ab}}
                       {\| \bar{u} \times \bar{u}_{ab} \|}\f]
\f[ \theta_o     = \pi - \arccos ( \bar{u}_{ab} \cdot \bar{n} )
                      - \arccos ( \bar{u}_{cb} \cdot \bar{n} )\f]

*/
class LinOPSimpleCo : public SimpleCo { 
    SimpleCo_DECLARE(LinOPSimpleCo);
  private:
    SCVector3 u2;
  public:
    LinOPSimpleCo();
    LinOPSimpleCo(const LinOPSimpleCo&);
    /** This constructor takes a string containing a label, and three
     integers a, b, and c which give the indices of the atoms involved in
     the linear angle abc.  The last argument, u, is a unit vector used to
     defined the direction perpendicular to the direction in which
     distortion is measured.  Atom numbering begins at atom 1, not atom 0. */
    LinOPSimpleCo(const char *refr, int, int, int, const SCVector3 &u);
    /** The KeyVal constructor.  This calls the
        SimpleCo keyval constructor with an integer argument of 3. */
    LinOPSimpleCo(const Ref&);

    ~LinOPSimpleCo();

    /// Always returns the string "LINIP".
    const char * ctype() const;

    /// Returns the value of the angle abc in radians.
    double radians() const;
    /// Returns the value of the angle abc in degrees.
    double degrees() const;
    /// Returns the value of the angle abc in degrees.
    double preferred_value() const;
  };

typedef LinOPSimpleCo LinOP;

}

#endif /* _intco_simple_h */

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/molecule/stors.cc0000644001335200001440000001627710161342720020675 0ustar  cljanssusers//
// stors.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 

#include 
#include 
#include 
#include 

using namespace sc;

static ClassDesc ScaledTorsSimpleCo_cd(
  typeid(ScaledTorsSimpleCo),"ScaledTorsSimpleCo",1,"public SimpleCo",
  create, create, create);
SimpleCo_IMPL_eq(ScaledTorsSimpleCo)

ScaledTorsSimpleCo::ScaledTorsSimpleCo(StateIn&s):
  SimpleCo(s)
{
  s.get(old_torsion_);
}

void
ScaledTorsSimpleCo::save_data_state(StateOut&s)
{
  SimpleCo::save_data_state(s);
  s.put(old_torsion_);
}

ScaledTorsSimpleCo::ScaledTorsSimpleCo() : SimpleCo(4)
{
  old_torsion_ = 0.0;
}

ScaledTorsSimpleCo::ScaledTorsSimpleCo(const ScaledTorsSimpleCo& s)
  : SimpleCo(4)
{
  *this=s;
  old_torsion_ = 0.0;
}

ScaledTorsSimpleCo::ScaledTorsSimpleCo(const char *refr,
                                       int a1, int a2, int a3, int a4)
  : SimpleCo(4,refr)
{
  atoms[0]=a1; atoms[1]=a2; atoms[2]=a3; atoms[3]=a4;
  old_torsion_ = 0.0;
}

ScaledTorsSimpleCo::~ScaledTorsSimpleCo()
{
}

ScaledTorsSimpleCo::ScaledTorsSimpleCo(const Ref &kv):
  SimpleCo(kv,4)
{
  old_torsion_ = 0.0;
}

ScaledTorsSimpleCo&
ScaledTorsSimpleCo::operator=(const ScaledTorsSimpleCo& s)
{
  if(label_) delete[] label_;
  label_=new char[strlen(s.label_)+1];
  strcpy(label_,s.label_);
  atoms[0]=s.atoms[0]; atoms[1]=s.atoms[1]; atoms[2]=s.atoms[2];
  atoms[3]=s.atoms[3];
  return *this;
}

double
ScaledTorsSimpleCo::calc_intco(Molecule& m, double *bmat, double coeff)
{
  int a=atoms[0]-1; int b=atoms[1]-1; int c=atoms[2]-1; int d=atoms[3]-1;
  SCVector3 u1,u2,u3,z1,z2;

  SCVector3 ra(m.r(a)), rb(m.r(b)), rc(m.r(c)), rd(m.r(d));

  double rab, rbc, rcd;
  u1 = ra - rb; rab = u1.norm(); u1 *= 1.0/rab;
  u2 = rc - rb; rbc = u2.norm(); u2 *= 1.0/rbc;
  u3 = rc - rd; rcd = u3.norm(); u3 *= 1.0/rcd;

  z1 = u1.perp_unit(u2);
  z2 = u3.perp_unit(u2);

  double co=z1.dot(z2);
  SCVector3 z1xz2 = z1.cross(z2);
  double co2=z1xz2.dot(u2);

  if (co < -1.0) co= -1.0;
  if (co > 1.0) co = 1.0;

  double tors_value = (co2<0) ? acos(-co) : -acos(-co);

  // ok, we want omega between 3*pi/2 and -pi/2, so if omega is > pi/2
  // (omega is eventually -omega), then knock 2pi off of it
  if(tors_value > pih) tors_value -= tpi;

  // the following tests to see if the new coordinate has crossed the
  // 3pi/2 <--> -pi/2 boundary...if so, then we add or subtract 2pi as
  // needed to prevent the transformation from internals to cartesians
  // from blowing up
  while(old_torsion_ - tors_value > pi + 1.0e-6) tors_value += tpi;
  while(old_torsion_ - tors_value < -(pi + 1.0e-6)) tors_value -= tpi;

  // This differs from a normal torsion by the factor
  // scalar(u1,u2)*scalar(u2,u3).  This prevents the
  // value from being ill defined at nearly linear geometries.
  double cos_abc = u1.dot(u2);
  double cos_bcd = u2.dot(u3);
  double sin_abc=s2(cos_abc);
  double sin_bcd=s2(cos_bcd);
  double colin = sin_abc * sin_bcd;
  value_ = tors_value * colin;

  if (bmat) {
    double uu,vv,ww,zz;
    double r1 = rab;
    double r2 = rbc;
    double r3 = rcd;
#if OLD_BMAT
    r1 *= bohr;
    r2 *= bohr;
    r3 *= bohr;
#endif    
    for (int j=0; j < 3; j++) {
      // compute the derivatives for a normal torsion
      if (sin_abc > 1.0e-5) uu = z1[j]/(r1*sin_abc);
      else  uu = 0.0;
      if (sin_bcd > 1.0e-5) zz = z2[j]/(r3*sin_bcd);
      else zz = 0.0;
      vv = (r1*cos_abc/r2-1.0)*uu-zz*r3*cos_bcd/r2;
      // use the chain rule to get the values for the scaled torsion
      static int first = 0;
      if (first) {
          ExEnv::out0() << indent
               << scprintf("uu = %12.8f colin = %12.8f sin_abc = %12.8f\n",
                           uu, colin, sin_abc)
               << indent
               << scprintf("tors_value = %12.8f (%12.8f deg)\n", tors_value,
                           tors_value * 180.0/M_PI)
               << indent
               << scprintf("cos_abc = %12.8f cos_bcd = %12.8f\n",
                           cos_abc, cos_bcd);
        }
      uu = uu*colin;
      if (sin_abc > 1.0e-5) uu += tors_value
                                * (-cos_abc/sin_abc)
                                * sin_bcd
                                * (u2[j] - cos_abc * u1[j])/rab;
      vv = vv*colin;
      if (sin_abc > 1.0e-5) vv += tors_value
                                * (-cos_abc/sin_abc)
                                * sin_bcd
                                * ((-u2[j] + cos_abc*u1[j])/rab
                                   +(-u1[j] + cos_abc*u2[j])/rbc);
      if (sin_bcd > 1.0e-5) vv += tors_value
                                * (-cos_bcd/sin_bcd)
                                * sin_abc
                                * (-u3[j] + cos_bcd * u2[j])/rbc;
      zz = zz*colin;
      if (sin_bcd > 1.0e-5) zz += tors_value
                                * (-cos_bcd/sin_bcd)
                                * sin_abc
                                * (-u2[j] + cos_bcd * u3[j])/rcd;
      ww = -uu-vv-zz;
      bmat[a*3+j] += coeff*uu;
      bmat[b*3+j] += coeff*vv;
      bmat[c*3+j] += coeff*ww;
      bmat[d*3+j] += coeff*zz;
      if (first) first = 0;
    }
  }

  // save the old value of the torsion so we can make sure the discontinuity
  // at -pi/2 doesn't bite us
  old_torsion_ = tors_value;
  return value_;
}

double
ScaledTorsSimpleCo::calc_force_con(Molecule& m)
{
  int a=atoms[1]-1; int b=atoms[2]-1;

  SCVector3 ra(m.r(a));
  SCVector3 rb(m.r(b));

  double rad_ab =   m.atominfo()->atomic_radius(m.Z(a))
                  + m.atominfo()->atomic_radius(m.Z(b));

  double r_ab = ra.dist(rb);

  double k = 0.0015 + 14.0*pow(1.0,0.57)/pow((rad_ab*r_ab),4.0) *
                           exp(-2.85*(r_ab-rad_ab));

#if OLD_BMAT  
  // return force constant in mdyn*ang/rad^2
  return k*4.359813653;
#else
  return k;
#endif  
}

const char *
ScaledTorsSimpleCo::ctype() const
{
  return "STOR";
}

double
ScaledTorsSimpleCo::radians() const
{
  return value_;
}

double
ScaledTorsSimpleCo::degrees() const
{
  return value_*rtd;
}

double
ScaledTorsSimpleCo::preferred_value() const
{
  return value_*rtd;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/chemistry/molecule/stre.cc0000644001335200001440000000754507452522321020504 0ustar  cljanssusers//
// stre.cc
//
// Modifications are
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

/* stre.cc -- implementation of the stretch internal coordinate class
 *
 *      THIS SOFTWARE FITS THE DESCRIPTION IN THE U.S. COPYRIGHT ACT OF A
 *      "UNITED STATES GOVERNMENT WORK".  IT WAS WRITTEN AS A PART OF THE
 *      AUTHOR'S OFFICIAL DUTIES AS A GOVERNMENT EMPLOYEE.  THIS MEANS IT
 *      CANNOT BE COPYRIGHTED.  THIS SOFTWARE IS FREELY AVAILABLE TO THE
 *      PUBLIC FOR USE WITHOUT A COPYRIGHT NOTICE, AND THERE ARE NO
 *      RESTRICTIONS ON ITS USE, NOW OR SUBSEQUENTLY.
 *
 *  Author:
 *      E. T. Seidl
 *      Bldg. 12A, Rm. 2033
 *      Computer Systems Laboratory
 *      Division of Computer Research and Technology
 *      National Institutes of Health
 *      Bethesda, Maryland 20892
 *      Internet: seidl@alw.nih.gov
 *      February, 1993
 */

#include 
#include 

#include 
#include 

using namespace sc;

static ClassDesc StreSimpleCo_cd(
  typeid(StreSimpleCo),"StreSimpleCo",1,"public SimpleCo",
  create, create, create);
SimpleCo_IMPL(StreSimpleCo);

StreSimpleCo::StreSimpleCo() : SimpleCo(2) {}

StreSimpleCo::StreSimpleCo(const StreSimpleCo& s)
  : SimpleCo(2)
{
  *this=s;
}

StreSimpleCo::StreSimpleCo(const char *re, int a1, int a2)
  : SimpleCo(2,re)
{
  atoms[0]=a1; atoms[1]=a2;
}

StreSimpleCo::StreSimpleCo(const Ref &kv)
  : SimpleCo(kv,2)
{
}

StreSimpleCo::~StreSimpleCo()
{
}

StreSimpleCo&
StreSimpleCo::operator=(const StreSimpleCo& s)
{
  if(label_) delete[] label_;
  label_=new char[strlen(s.label_)+1]; strcpy(label_,s.label_);
  atoms[0]=s.atoms[0]; atoms[1]=s.atoms[1];

  return *this;
}

double
StreSimpleCo::calc_force_con(Molecule& m)
{
  int a=atoms[0]-1; int b=atoms[1]-1;
  double rad_ab =   m.atominfo()->atomic_radius(m.Z(a))
                  + m.atominfo()->atomic_radius(m.Z(b));

  calc_intco(m);

  double k = 0.3601 * exp(-1.944*(value()-rad_ab));

#if OLD_BMAT
  // return force constant in mdyn/ang
  return k*4.359813653/(0.52917706*0.52917706);
#else  
  return k;
#endif  
}

double
StreSimpleCo::calc_intco(Molecule& m, double *bmat, double coeff)
{
  int a=atoms[0]-1; int b=atoms[1]-1;
  SCVector3 ra(m.r(a)), rb(m.r(b));
  value_ = ra.dist(rb);
  if(bmat) {
    SCVector3 uu = ra - rb;
    uu.normalize();
    bmat[a*3] += coeff*uu[0]; bmat[b*3] -= coeff*uu[0];
    bmat[a*3+1] += coeff*uu[1]; bmat[b*3+1] -= coeff*uu[1];
    bmat[a*3+2] += coeff*uu[2]; bmat[b*3+2] -= coeff*uu[2];
  }

  return angstrom();
}


const char *
StreSimpleCo::ctype() const
{
  return "STRE";
}

double
StreSimpleCo::bohr() const
{
  return value_;
}

double
StreSimpleCo::angstrom() const
{
  return value_*0.52917706;
}

double
StreSimpleCo::preferred_value() const
{
  return value_*0.52917706;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
mpqc-2.3.1/src/lib/chemistry/molecule/symmcoor.cc0000644001335200001440000004022210245262777021376 0ustar  cljanssusers//
// symmcoor.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

#include 

using namespace std;
using namespace sc;

#define VERBOSE 0

namespace sc {

///////////////////////////////////////////////////////////////////////////
// SymmCoorTransform

class SymmCoorTransform: public NonlinearTransform {
  private:
    Ref molecule_;
    RefSCDimension dnatom3_;
    Ref oldintcoor_;
    Ref newintcoor_;
    Ref matrixkit_;
    int transform_hessian_;
  public:
    SymmCoorTransform(const Ref& molecule,
                      const RefSCDimension& dnatom3,
                      const Ref& kit,
                      const Ref& oldintcoor,
                      const Ref& newintcoor,
                      int transform_hessian);
    void to_cartesian(const RefSCVector& new_internal);
    void transform_coordinates(const RefSCVector& x);
    void transform_hessian(const RefSymmSCMatrix& h);
};

SymmCoorTransform::SymmCoorTransform(const Ref& molecule,
                                     const RefSCDimension& dnatom3,
                                     const Ref& kit,
                                     const Ref& oldintcoor,
                                     const Ref& newintcoor,
                                     int transform_hessian)
{
  molecule_ = new Molecule(*molecule.pointer());
  dnatom3_ = dnatom3;
  matrixkit_ = kit;
  oldintcoor_ = oldintcoor;
  newintcoor_ = newintcoor;
  transform_hessian_ = transform_hessian;
}

void
SymmCoorTransform::to_cartesian(const RefSCVector& new_internal)
{
  Ref kit = new_internal.kit();

  // get a reference to Molecule for convenience
  Molecule& molecule = *(molecule_.pointer());

  RefSCDimension dim = new_internal.dim();

  // don't bother updating the bmatrix when the error is less than this
  const double update_tolerance = 1.0e-3;
  const double cartesian_tolerance = 1.0e-8;

  // compute the internal coordinate displacements
  RefSCVector old_internal(new_internal.dim(),kit);

  RefSCMatrix internal_to_cart_disp;
  double maxabs_cart_diff = 0.0;
  const int maxiter = 100;
  for (int step = 0; step < maxiter; step++) {
      // compute the old internal coordinates
      oldintcoor_->update_values(molecule_);
      oldintcoor_->values_to_vector(old_internal);

      // the displacements
      RefSCVector displacement = new_internal - old_internal;

      if (maxabs_cart_diff>update_tolerance
          || internal_to_cart_disp.null()) {

          int i;
          RefSCMatrix bmat(dim,dnatom3_,kit);

          // form the bmatrix
          oldintcoor_->bmat(molecule_,bmat);

          // Compute the singular value decomposition of B
          RefSCMatrix U(dim,dim,kit);
          RefSCMatrix V(dnatom3_,dnatom3_,kit);
          RefSCDimension min;
          if (dnatom3_.n() 0.0001) rank++;
            }

          RefSCDimension drank = new SCDimension(rank);
          RefDiagSCMatrix sigma_i(drank,kit);
          for (i=0; i maxabs = new SCElementMaxAbs();
      Ref op = maxabs.pointer();
      cartesian_displacement.element_op(op);
      maxabs_cart_diff = maxabs->result();
      if (maxabs_cart_diff < cartesian_tolerance) {
          oldintcoor_->update_values(molecule_);
          return;
        }
    }

  throw MaxIterExceeded("too many iterations in geometry update",
                        __FILE__, __LINE__, maxiter);
}

void
SymmCoorTransform::transform_coordinates(const RefSCVector& x)
{
  if (x.null()) return;

  Ref kit = x.kit();
  RefSCDimension dim = x.dim();

  // using the old coordinates update molecule
  to_cartesian(x);

  // compute the new coordinates
  newintcoor_->update_values(molecule_);
  newintcoor_->values_to_vector(x);

  // compute the linear transformation information

  // the old B matrix
  RefSCMatrix B(dim, dnatom3_, kit);
  oldintcoor_->bmat(molecule_, B);

  // get the B matrix for the new coordinates
  RefSCMatrix Bnew(dim, dnatom3_, kit);
  newintcoor_->update_values(molecule_);
  newintcoor_->bmat(molecule_, Bnew);

  // the transform from cartesian to new internal coordinates
  RefSymmSCMatrix bmbt(dim,kit);
  bmbt.assign(0.0);
  bmbt.accumulate_symmetric_product(Bnew);
  RefSCMatrix cart_to_new_internal = bmbt.gi() * Bnew;
  Bnew = 0;
  bmbt = 0;

  linear_transform_ = cart_to_new_internal * B.t();
#if VERBOSE
  linear_transform_.print("old internal to new");
#endif
}

void
SymmCoorTransform::transform_hessian(const RefSymmSCMatrix& h)
{
  if (transform_hessian_) {
      NonlinearTransform::transform_hessian(h);
    }
  else {
      ExEnv::err0() << indent
           << "WARNING: SymmCoorTransform::transform_hessian: "
           << "skipping hessian transform";
    }
}

///////////////////////////////////////////////////////////////////////////
// members of SymmMolecularCoor

static ClassDesc SymmMolecularCoor_cd(
  typeid(SymmMolecularCoor),"SymmMolecularCoor",1,"public IntMolecularCoor",
  0, create, create);

SymmMolecularCoor::SymmMolecularCoor(Ref&mol):
  IntMolecularCoor(mol)
{
  init();
}

SymmMolecularCoor::SymmMolecularCoor(const Ref& keyval):
  IntMolecularCoor(keyval)
{
  init();

  int itmp;
  double dtmp;
  itmp = keyval->booleanvalue("change_coordinates");
  if (keyval->error() == KeyVal::OK) change_coordinates_ = itmp;
  itmp = keyval->booleanvalue("transform_hessian");
  if (keyval->error() == KeyVal::OK) transform_hessian_ = itmp;
  dtmp = keyval->doublevalue("max_kappa2");
  if (keyval->error() == KeyVal::OK) max_kappa2_ = dtmp;
}

SymmMolecularCoor::SymmMolecularCoor(StateIn& s):
  IntMolecularCoor(s)
{
  s.get(change_coordinates_);
  s.get(transform_hessian_);
  s.get(max_kappa2_);
}

SymmMolecularCoor::~SymmMolecularCoor()
{
}

void
SymmMolecularCoor::save_data_state(StateOut&s)
{
  IntMolecularCoor::save_data_state(s);
  s.put(change_coordinates_);
  s.put(transform_hessian_);
  s.put(max_kappa2_);
}

void
SymmMolecularCoor::init()
{
  IntMolecularCoor::init();
  change_coordinates_ = 0;
  max_kappa2_ = 10.0;
  transform_hessian_ = 1;
}

void
SymmMolecularCoor::form_coordinates(int keep_variable)
{
  int i;
  int nbonds = bonds_->n();
  int nbends = bends_->n();
  int ntors = tors_->n();
  int nouts = outs_->n();
  int nextras = extras_->n();

  Ref saved_fixed_ = fixed_;
  fixed_ = new SetIntCoor;
  fixed_->add(saved_fixed_);
  // if we're following coordinates, add them to the fixed list
  if (followed_.nonnull())
    fixed_->add(followed_);
  
  int nredundant = nbonds + nbends + ntors + nouts + nextras;
  int nfixed = fixed_->n();

  // see how many coords we expect
  int n3 = molecule_->natom()*3;
  int nunique = n3 - 6; // need to detect linear

  if (nredundant < nunique) {
      AlgorithmException ex("found too few redundant coordinates",
                            __FILE__, __LINE__, class_desc());
      try {
          ex.elaborate()
              << scprintf("nredundant = %d, 3n-6 = %d",
                          nredundant, nunique)
              << std::endl
              << "(the geometry is probably bad)"
              << std::endl;
        }
      catch (...) {}
      throw ex;
    }

  RefSCDimension dredundant = new SCDimension(nredundant, "Nredund");
  RefSCDimension dfixed = new SCDimension(nfixed, "Nfixed");
  RefSCMatrix K; // nredundant x nnonzero
  int* is_totally_symmetric; // nnonzero; if 1 coor has tot. symm. component

  form_K_matrix(dredundant, dfixed, K, is_totally_symmetric);

  RefSCDimension dnonzero = K.coldim();
  int nnonzero = dnonzero.n();

  if (!keep_variable) variable_->clear();
  constant_->clear();

  // now remove followed coords from the fixed list, and add to the
  // variable list
  if (followed_.nonnull()) {
    fixed_->pop();
    variable_->add(followed_);
  }
  
  // put the fixed coordinates into the constant list
  nfixed = fixed_->n();
  for (i=0; iadd(fixed_->coor(i));
    }

  // ok, now we have the K matrix, the columns of which give us the
  // contribution from each red. coord to the ith non-red. coord.
  // this gets a little hairy since the red coords can themselves be
  // linear combinations of simple coords
  for(i=0; i < nnonzero; i++) {
      // construct the new linear combination coordinate
      char label[80];
      if (is_totally_symmetric[i]) {
          sprintf(label,"symm_coord_%03d",i+1);
        }
      else {
          sprintf(label,"asymm_coord_%03d",i+1);
        }
      SumIntCoor* coordinate = new SumIntCoor(label);

      int j;
      for(j=0; j < nredundant; j++) {
          if(pow(K(j,i),2.0) > simple_tolerance_) {
              Ref c = all_->coor(j);
              coordinate->add(c,K(j,i));
              if (debug_) {
                  ExEnv::out0() << "added redund coor "
                       << j << " to coor " << i << ":" << endl;
                  c->print();
                }
            }
        }

      // normalize the coordinate
      coordinate->normalize();

      if (only_totally_symmetric_ && !is_totally_symmetric[i]) {
          // Don't put nonsymmetric coordinates into the
          // constant_ coordinate set.  This causes problems
          // when coordinates with small coefficients are eliminated
          // since they can then acquire symmetric components.
          // constant_->add(coordinate);
          delete coordinate;
        }
      else {
          if (!keep_variable) variable_->add(coordinate);
        }
    }

  constant_->update_values(molecule_);
  variable_->update_values(molecule_);

  ExEnv::out0() << incindent << indent
       << "SymmMolecularCoor::form_variable_coordinates()\n" << incindent
       << indent << "expected " << nunique << " coordinates\n"
       << indent << "found " << variable_->n() << " variable coordinates\n"
       << indent << "found " << constant_->n() << " constant coordinates\n"
       << decindent << decindent << flush;

  delete[] is_totally_symmetric;
  fixed_ = saved_fixed_;

  if (form_print_molecule_) molecule_->print();
  if (form_print_simples_) print_simples(ExEnv::out0());
  if (form_print_variable_) print_variable(ExEnv::out0());
  if (form_print_constant_) print_constant(ExEnv::out0());
}

void
SymmMolecularCoor::guess_hessian(RefSymmSCMatrix&hessian)
{
  // first form diagonal hessian in redundant internal coordinates
  RefSCDimension rdim = new SCDimension(all_->n(), "Nall");
  RefSymmSCMatrix rhessian(rdim,matrixkit_);
  rhessian.assign(0.0);
  all_->guess_hessian(molecule_,rhessian);

  // create redundant coordinate bmat
  RefSCDimension dn3 = dnatom3_;
  RefSCMatrix bmatr(rdim,dn3,matrixkit_);
  all_->bmat(molecule_,bmatr);

  // then form the variable coordinate bmat
  RefSCDimension dredundant = new SCDimension(variable_->n(), "Nvar");
  RefSCMatrix bmat(dredundant,dn3,matrixkit_);
  variable_->bmat(molecule_,bmat);

  // and (B*B+)^-1
  RefSymmSCMatrix bmbt(dredundant,matrixkit_);
  bmbt.assign(0.0);
  bmbt.accumulate_symmetric_product(bmat);
  bmbt = bmbt.gi();

  // now transform redundant hessian to internal coordinates
  // Hc = Br+ * Hr * Br
  // Hi = (B*B+)^-1 * B * Hc * B+ * (B*B+)^-1+
  //    = bmbt_inv*B*Br+ * Hr * Br*B+*bmbt_inv+
  //    = b * Hr * b+  (b = (B*B+)^-1 * B * Br+)
  RefSCMatrix b = bmbt * bmat * bmatr.t();
  
  hessian.assign(0.0);
  hessian.accumulate_transform(b,rhessian);
}

RefSymmSCMatrix
SymmMolecularCoor::inverse_hessian(RefSymmSCMatrix& hessian)
{
  return hessian.gi();
}

// Possibly change to a new coordinate system
Ref
SymmMolecularCoor::change_coordinates()
{
  if (dim_.n() == 0 || !change_coordinates_) return 0;

  const double epsilon = 0.001;

  // compute the condition number of the old coordinate system at the
  // current point
  RefSCMatrix B(dim_, dnatom3_, matrixkit_);
  variable_->bmat(molecule_, B);

  // Compute the singular value decomposition of B
  RefSCMatrix U(dim_,dim_,matrixkit_);
  RefSCMatrix V(dnatom3_,dnatom3_,matrixkit_);
  RefSCDimension min;
  if (dnatom3_.n() epsilon) rank++;
    }
  // the rank could get bigger if there is a fixed coordinate
  if (rank < dim_.n() || ((fixed_.null()
                           || fixed_->n() == 0) && rank != dim_.n())) {
      throw AlgorithmException("disallowed rank change",
                               __FILE__, __LINE__, class_desc());
    }
  if (rank != dim_.n()) {
      ExEnv::out0() << indent
           << "SymmMolecularCoor::change_coordinates: rank changed\n";
    }

  double kappa2 = sigma(0)/sigma(dim_.n()-1);

  ExEnv::out0() << indent
       << scprintf(
           "SymmMolecularCoor: condition number = %14.8f (max = %14.8f)\n",
           kappa2, max_kappa2_);

  if (kappa2 > max_kappa2_) {
      Ref oldvariable = new SetIntCoor;
      oldvariable->add(variable_);

      // form the new variable coordinates
      form_coordinates();

      SymmCoorTransform *trans = new SymmCoorTransform(molecule_,
                                                       dnatom3_,
                                                       matrixkit_,
                                                       oldvariable,
                                                       variable_,
                                                       transform_hessian_);
      return trans;
    }

  return 0;
}

void
SymmMolecularCoor::print(ostream& os) const
{
  IntMolecularCoor::print(os);
  
  os << indent << "SymmMolecularCoor Parameters:\n" << incindent
     << indent << "change_coordinates = "
     << (change_coordinates_?"yes":"no") << endl
     << indent << "transform_hessian = "
     << (transform_hessian_?"yes":"no") << endl
     << indent << scprintf("max_kappa2 = %f",max_kappa2_) << endl
     << decindent << endl;
}

/////////////////////////////////////////////////////////////////////////////

}

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/molecule/symmetrize.cc�������������������������������������������������0000644�0013352�0000144�00000005426�07567477307�021757� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// symmetrize.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 

#include 
#include 

using namespace std;
using namespace sc;

int
main(int argc, char *argv[])
{
  int i;

  if (argc < 2) {
    ExEnv::err0() << "usage: " << argv[0]
         << " input_file { keyword { tolerance } }" << endl;
    ExEnv::err0() << "  default keyword = \"molecule\"" << endl;
    ExEnv::err0() << "  default tolerance = \"1.0e-4\"" << endl;
    return 1;
  }

  char *infile = argv[1];
  Ref kv(new ParsedKeyVal(infile));

  const char *keyword = argc>2?argv[2]:"molecule";
  Ref mol; mol << kv->describedclassvalue(keyword);

  const char *ctol = argc>3?argv[3]:"1.0e-4";
  double tol = atof(ctol);

  ExEnv::out0() << "Original molecule:" << endl;
  mol->print();
  
  Ref highestpg = mol->highest_point_group(tol);
  ExEnv::out0() << "Point Group is " << highestpg->symbol() << endl;

  mol->set_point_group(highestpg, 10*tol);

  ExEnv::out0() << "Molecule at center of mass in highest point group:" << endl;
  mol->print();

  mol->cleanup_molecule();
  ExEnv::out0() << "cleaned molecule\n";
  mol->print();
  
  int nunique = mol->nunique();

  mol->transform_to_principal_axes();
  ExEnv::out0() << "cleaned molecule transformed to principle axes\n";
  mol->print();

  ExEnv::out0() << "resymmetrized molecule\n";
  mol->symmetrize();
  mol->print();

  mol->transform_to_symmetry_frame();
  ExEnv::out0() << "cleaned molecule transformed to symmetry frame\n";
  mol->print();

  ExEnv::out0() << scprintf("\nnunique=%d: ",nunique);
  for (i=0; i < nunique; i++) ExEnv::out0() << scprintf(" %d",mol->unique(i)+1);
  ExEnv::out0() << endl;
  
  return 0;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/molecule/taylor.cc�����������������������������������������������������0000644�0013352�0000144�00000017312�10245262777�021044� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// taylor.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

static ClassDesc TaylorMolecularEnergy_cd(
  typeid(TaylorMolecularEnergy),"TaylorMolecularEnergy",1,"public MolecularEnergy",
  0, create, create);

// Note:  this gets the values of the coordinates from the current molecule
// rather than the coordinates.
TaylorMolecularEnergy::TaylorMolecularEnergy(const Ref&keyval):
  MolecularEnergy(keyval)
{
  coordinates_ << keyval->describedclassvalue("coordinates");
  // if coordinates is nonnull use cartesian coordinates
  if (coordinates_.nonnull()) {
      dim_ = new SCDimension(coordinates_->n());
    }
  else {
      dim_ = moldim();
    }
  if (coordinates_.nonnull()) {
      expansion_point_ = matrixkit()->vector(dim_);
      coordinates_->update_values(molecule());
      coordinates_->values_to_vector(expansion_point_);
    }
  else {
      expansion_point_ = get_cartesian_x();
    }

  e0_ = keyval->doublevalue("e0");

  // count the number of force constants
  int i;
  int n_fc1 = keyval->count("force_constants_1");
  int n_fc = keyval->count("force_constants");

  int use_guess_hessian = 0;
  if (coordinates_.null() && n_fc == 0) {
      use_guess_hessian = 1;
      n_fc = (moldim().n()*(moldim().n()+1))/2;
      maxorder_ = 2;
    }

  force_constant_index_.resize(n_fc1+n_fc);
  force_constant_value_.resize(n_fc1+n_fc);
  maxorder_ = 0;
  if (n_fc1 > 0) maxorder_ = 1;

  // first read in the short hand notation for first derivatives
  for (i=0; idoublevalue("force_constants_1", i);
      force_constant_index_[i].resize(1);
      force_constant_index_[i][0] = i;
    }

  if (use_guess_hessian) {
      RefSymmSCMatrix hess(moldim(), matrixkit());
      guess_hessian(hess);
      int ifc,j;
      for (ifc=i=0; iget_element(i,j);
            }
        }
    }
  else {
      // read in the general force constants
      for (i=0; icount("force_constants", i) - 1;
          force_constant_value_[n_fc1+i]
              = keyval->doublevalue("force_constants", i,order);
          force_constant_index_[n_fc1+i].resize(order);
          if (maxorder_ < order) maxorder_ = order;
          for (int j=0; jintvalue("force_constants",i,j) - 1;
            }
        }
    }
}

TaylorMolecularEnergy::~TaylorMolecularEnergy()
{
}

TaylorMolecularEnergy::TaylorMolecularEnergy(StateIn&s):
  SavableState(s),
  MolecularEnergy(s)
{
  throw ProgrammingError("cannot save state for this class",
                         __FILE__, __LINE__, class_desc());
}

void
TaylorMolecularEnergy::save_data_state(StateOut&s)
{
  MolecularEnergy::save_data_state(s);
  throw ProgrammingError("cannot save state for this class",
                         __FILE__, __LINE__, class_desc());
}

void
TaylorMolecularEnergy::print(ostream&o) const
{
  MolecularEnergy::print(o);
  if (coordinates_.nonnull()) coordinates_->print_details(molecule(), o);
  int nfc = force_constant_index_.size();
  o << indent << "Force Constants:" << endl;
  o << incindent;
  for (int i=0; i&indices)
{
  std::map n_occur;
  int i;
  for (i=0; i::iterator I;
  for (I=n_occur.begin(); I!=n_occur.end(); I++) {
      int n = I->second;
      int_factor *= factorial(n_indices)
                   /(factorial(n)*factorial(n_indices-n));
      n_indices -= n;
    }
  double term = ((double)int_factor) / factorial(indices.size());
  return term;
}

void
TaylorMolecularEnergy::compute()
{
  RefSCVector geometry;

  if (coordinates_.nonnull()) {
      coordinates_->update_values(molecule());
      geometry = expansion_point_.clone();
      coordinates_->values_to_vector(geometry);
    }
  else {
      geometry = get_cartesian_x();
    }

  RefSCVector displacement = geometry - expansion_point_;

  if (value_needed()) {
      double e = e0_;
      for (int i=0; i= 1;
}

int
TaylorMolecularEnergy::hessian_implemented() const
{
  return 0;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/molecule/taylor.h������������������������������������������������������0000644�0013352�0000144�00000004432�07551331322�020672� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// taylor.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_molecule_taylor_h
#define _chemistry_molecule_taylor_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 

namespace sc {

// the molecular energy as a taylor expansion
class TaylorMolecularEnergy: public MolecularEnergy {
  private:
    // the coordinates
    Ref coordinates_;

    // The force constants (only the unique ones are given) to arbitrary
    // order.  If nonunique force constants are put here, then the answer
    // will be wrong
    std::vector > force_constant_index_;
    std::vector force_constant_value_;
    
    // the dimension of coordinates_;
    RefSCDimension dim_;

    // the expansion point
    RefSCVector expansion_point_;

    // the energy at the expansion point
    double e0_;

    // the maximum order derivative that can be computed
    int maxorder_;
  public:
    TaylorMolecularEnergy(const Ref&);
    TaylorMolecularEnergy(StateIn&);
    ~TaylorMolecularEnergy();
    void save_data_state(StateOut&);
    void print(std::ostream& = ExEnv::out0()) const;
    void compute();
    int value_implemented() const;
    int gradient_implemented() const;
    int hessian_implemented() const;
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/molecule/tors.cc�������������������������������������������������������0000644�0013352�0000144�00000013326�07452522321�020510� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// tors.cc
//
// Modifications are
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

/* tors.cc -- implementation of the torsion internal coordinate class
 *
 *      THIS SOFTWARE FITS THE DESCRIPTION IN THE U.S. COPYRIGHT ACT OF A
 *      "UNITED STATES GOVERNMENT WORK".  IT WAS WRITTEN AS A PART OF THE
 *      AUTHOR'S OFFICIAL DUTIES AS A GOVERNMENT EMPLOYEE.  THIS MEANS IT
 *      CANNOT BE COPYRIGHTED.  THIS SOFTWARE IS FREELY AVAILABLE TO THE
 *      PUBLIC FOR USE WITHOUT A COPYRIGHT NOTICE, AND THERE ARE NO
 *      RESTRICTIONS ON ITS USE, NOW OR SUBSEQUENTLY.
 *
 *  Author:
 *      E. T. Seidl
 *      Bldg. 12A, Rm. 2033
 *      Computer Systems Laboratory
 *      Division of Computer Research and Technology
 *      National Institutes of Health
 *      Bethesda, Maryland 20892
 *      Internet: seidl@alw.nih.gov
 *      February, 1993
 */

#include 
#include 

#include 
#include 

using namespace sc;

static ClassDesc TorsSimpleCo_cd(
  typeid(TorsSimpleCo),"TorsSimpleCo",1,"public SimpleCo",
  create, create, create);
SimpleCo_IMPL(TorsSimpleCo)


TorsSimpleCo::TorsSimpleCo() : SimpleCo(4) {}

TorsSimpleCo::TorsSimpleCo(const TorsSimpleCo& s)
  : SimpleCo(4)
{
  *this=s;
}

TorsSimpleCo::TorsSimpleCo(const char *refr, int a1, int a2, int a3, int a4)
  : SimpleCo(4,refr)
{
  atoms[0]=a1; atoms[1]=a2; atoms[2]=a3; atoms[3]=a4;
}

TorsSimpleCo::~TorsSimpleCo()
{
}

TorsSimpleCo::TorsSimpleCo(const Ref &kv):
  SimpleCo(kv,4)
{
}

TorsSimpleCo&
TorsSimpleCo::operator=(const TorsSimpleCo& s)
{
  if(label_) delete[] label_;
  label_=new char[strlen(s.label_)+1];
  strcpy(label_,s.label_);
  atoms[0]=s.atoms[0]; atoms[1]=s.atoms[1]; atoms[2]=s.atoms[2];
  atoms[3]=s.atoms[3];
  return *this;
}

double
TorsSimpleCo::calc_intco(Molecule& m, double *bmat, double coeff)
{
  int a=atoms[0]-1; int b=atoms[1]-1; int c=atoms[2]-1; int d=atoms[3]-1;
  SCVector3 u1,u2,u3,z1,z2;

  SCVector3 ra(m.r(a));
  SCVector3 rb(m.r(b));
  SCVector3 rc(m.r(c));
  SCVector3 rd(m.r(d));

  u1 = ra-rb;
  u1.normalize();
  u2 = rc-rb;
  u2.normalize();
  u3 = rc-rd;
  u3.normalize();

  z1 = u1.perp_unit(u2);
  z2 = u3.perp_unit(u2);

  double co=z1.dot(z2);
  u1[0]=z1[1]*z2[2]-z1[2]*z2[1];
  u1[1]=z1[2]*z2[0]-z1[0]*z2[2];
  u1[2]=z1[0]*z2[1]-z1[1]*z2[0];
  double co2=u1.dot(u2);

  if (co < -1.0) co= -1.0;
  if (co > 1.0) co = 1.0;

  // save the old value of the torsion so we can make sure the discontinuity
  // at -pi/2 doesn't bite us

  double oldval = -value_;  

  value_=(co2<0) ? -acos(-co) : acos(-co);

  // ok, we want omega between 3*pi/2 and -pi/2, so if omega is > pi/2
  // (omega is eventually -omega), then knock 2pi off of it
  if(value_ > pih) value_ -= tpi;

  // the following tests to see if the new coordinate has crossed the
  // 3pi/2 <--> -pi/2 boundary...if so, then we add or subtract 2pi as
  // needed to prevent the transformation from internals to cartesians
  // from blowing up
  while(oldval-value_ > (pi + 1.0e-8)) value_ += tpi;
  while(oldval-value_ < -(pi + 1.0e-8)) value_ -= tpi;

  value_ = -value_;

  if (bmat) {
    double uu,vv,ww,zz;
    u1 = ra-rb;
    u1.normalize();
    u2 = rc-rb;
    u2.normalize();
    u3 = rc-rd;
    u3.normalize();
    z1 = u1.perp_unit(u2);
    z2 = u3.perp_unit(u2);
    co=u1.dot(u2); double si=s2(co);
    co2=u2.dot(u3); double si2=s2(co2);
    double r1 = ra.dist(rb);
    double r2 = rc.dist(rb);
    double r3 = rc.dist(rd);
#if OLD_BMAT
    r1 *= bohr;
    r2 *= bohr;
    r3 *= bohr;
#endif    
    for (int j=0; j < 3; j++) {
      if (si > 1.0e-5) uu = z1[j]/(r1*si);
      else uu = 0.0;
      if (si2 > 1.0e-5) zz = z2[j]/(r3*si2);
      else zz = 0.0;
      vv = (r1*co/r2-1.0)*uu-zz*r3*co2/r2;
      ww = -uu-vv-zz;
      bmat[a*3+j] += coeff*uu;
      bmat[b*3+j] += coeff*vv;
      bmat[c*3+j] += coeff*ww;
      bmat[d*3+j] += coeff*zz;
    }
  }

  return value_;
}

double
TorsSimpleCo::calc_force_con(Molecule& m)
{
  int a=atoms[1]-1; int b=atoms[2]-1;

  double rad_ab =   m.atominfo()->atomic_radius(m.Z(a))
                  + m.atominfo()->atomic_radius(m.Z(b));

  SCVector3 ra(m.r(a));
  SCVector3 rb(m.r(b));

  double r_ab = ra.dist(rb);

  double k = 0.0015 + 14.0*pow(1.0,0.57)/pow((rad_ab*r_ab),4.0) *
                           exp(-2.85*(r_ab-rad_ab));

#if OLD_BMAT  
  // return force constant in mdyn*ang/rad^2
  return k*4.359813653;
#else
  return k;
#endif  
}

const char *
TorsSimpleCo::ctype() const
{
  return "TORS";
}

double
TorsSimpleCo::radians() const
{
  return value_;
}

double
TorsSimpleCo::degrees() const
{
  return value_*rtd;
}

double
TorsSimpleCo::preferred_value() const
{
  return value_*rtd;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/solvent/���������������������������������������������������������������0000755�0013352�0000144�00000000000�10410320741�017060� 5����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/solvent/Makefile�������������������������������������������������������0000644�0013352�0000144�00000003504�10245263002�020524� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#
# Makefile
#
# Copyright (C) 1996 Limit Point Systems, Inc.
#
# Author: Curtis Janssen 
# Maintainer: LPS
#
# This file is part of the SC Toolkit.
#
# The SC Toolkit is free software; you can redistribute it and/or modify
# it under the terms of the GNU Library General Public License as published by
# the Free Software Foundation; either version 2, or (at your option)
# any later version.
#
# The SC Toolkit is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
# GNU Library General Public License for more details.
#
# You should have received a copy of the GNU Library General Public License
# along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
# the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
#
# The U.S. Government is granted a limited license as per AL 91-7.
#

TOPDIR=../../../..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif

include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile
DEFINES += -DSRCDIR=\"$(SRCDIR)\"

LD = $(CXX)
CXXSRC = bem.cc disprep.cc

LIBOBJ = $(CXXSRC:%.cc=%.$(OBJSUF))

INC = bem.h

DEPENDINCLUDE = $(INC)

BIN_OR_LIB = LIB
TARGET_TO_MAKE = libSCsolvent

bemtest.testrun: DO_TESTRUN=no

TESTSRC = bemtest.cc
TESTOBJ = $(TESTSRC:%.cc=%.$(OBJSUF))
TESTFILES = bemtest.in

TESTPROGS = bemtest

DISTFILES = $(CXXSRC) $(INC) Makefile $(TESTSRC) $(TESTFILES)

default:: $(DEPENDINCLUDE)

interface:: $(DEPENDINCLUDE)

LIBS = $(shell $(LISTLIBS) $(INCLUDE) $(SRCDIR)/LIBS.h)

bemtest: $(TESTOBJ) $(LIBS)
	$(LTLINK) $(LD) $(LDFLAGS) -o bemtest $^ $(SYSLIBS) $(LTLINKBINOPTS)

include $(SRCDIR)/$(TOPDIR)/lib/GlobalRules

$(LIBOBJ:.$(OBJSUF)=.d): $(DEPENDINCLUDE)
ifneq ($(DODEPEND),no)
include $(LIBOBJ:.$(OBJSUF)=.d) $(TESTOBJ:%.$(OBJSUF)=%.d)
endif
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/solvent/LIBS.h���������������������������������������������������������0000644�0013352�0000144�00000000071�07416757023�020003� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������libSCsolvent.LIBSUF
#include 
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/solvent/bemtest.cc�����������������������������������������������������0000644�0013352�0000144�00000003330�07452522325�021047� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// bemtest.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 
#include 
#include 

using namespace sc;

int
main()
{
  // Abort on floating point errors.
  ieee_trap_errors();

  Ref keyval = new ParsedKeyVal(SRCDIR "/bemtest.in");

  Ref solvent;
  solvent << keyval->describedclassvalue("solvent");

  solvent->init();
  solvent->init_system_matrix();
  solvent->done();

  solvent->init();
  solvent->init_system_matrix();
  solvent->done();

  ConnollyShape::print_counts();
  CS2Sphere::print_counts();

  return 0;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/chemistry/solvent/bem.cc���������������������������������������������������������0000644�0013352�0000144�00000032433�10161342723�020146� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// bem.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

static ClassDesc BEMSolvent_cd(
  typeid(BEMSolvent),"BEMSolvent",1,"public DescribedClass",
  0, create, 0);

BEMSolvent::BEMSolvent(const Ref& keyval)
{
  vertex_area_ = 0;

  matrixkit_ = new LocalSCMatrixKit;
  
  debug_ = keyval->intvalue("debug");
  
  solute_ << keyval->describedclassvalue("solute");

  solvent_ << keyval->describedclassvalue("solvent");
  // Use the aug-cc-pVQZ MP2 optimum geometry for H2O as default
  if (solvent_.null()) {
      solvent_ = new Molecule;
      solvent_->add_atom(8, 0.0000000000,  0.0000000000, -0.1265941233);
      solvent_->add_atom(1, 0.0000000000,  1.4304840085,  0.9856159541);
      solvent_->add_atom(1, 0.0000000000, -1.4304840085,  0.9856159541);
    }

  solvent_density_ = keyval->doublevalue("solvent_density");
  // use as default the number density of water in au^-3, T=25 C, P=101325 Pa
  if (keyval->error() != KeyVal::OK) solvent_density_ = 0.004938887;

  surf_ << keyval->describedclassvalue("surface");

  dielectric_constant_ = keyval->doublevalue("dielectric_constant");
  if (keyval->error() != KeyVal::OK) dielectric_constant_ = 78.0;

  grp_ = MessageGrp::get_default_messagegrp();
}

BEMSolvent::~BEMSolvent()
{
}

double**
BEMSolvent::alloc_array(int n, int m)
{
  double ** result = new double*[n];
  result[0] = new double[n*m];
  for (int i=1; ivertex(i)->point();
      for (j=0; j<3; j++) { 
          pos[i][j] = p[j];
        }
    }
}

void
BEMSolvent::normals(double**norms)
{
  int i,j;
  int n = ncharge();
  for (i=0; ivertex(i)->normal();
      for (j=0; j<3; j++) { 
          norms[i][j] = p[j];
        }
    }
}

void
BEMSolvent::init()
{
  surf_->clear();
  surf_->init();
  system_matrix_i_ = 0;

  f_ = (1.0-dielectric_constant_)/(2.0*M_PI*(1.0+dielectric_constant_));

  if (vertex_area_) delete[] vertex_area_;
  vertex_area_ = new double[ncharge()];
  for (int i=0; iclear();
  system_matrix_i_ = 0;

  if (vertex_area_) delete[] vertex_area_;
  vertex_area_ = 0;
}

void
BEMSolvent::charges_to_surface_charge_density(double *charges)
{
  for (int i=0; i 0.0) charge_pos += charges[i];
      else charge_neg += charges[i];
    }

  double scale_pos = 1.0;
  double scale_neg = 1.0;
  if (charge_pos > 1.0e-4 && charge_neg < -1.0e-4) {
      scale_pos += (expected_charge-charge)/(2.0*charge_pos);
      scale_neg += (expected_charge-charge)/(2.0*charge_neg);
    }
  else if (charge_pos > 1.0e-4) {
      scale_pos += (expected_charge-charge)/charge_pos;
    }
  else if (charge_neg < -1.0e-4) {
      scale_neg += (expected_charge-charge)/charge_neg;
    }

  double new_charge = 0.0;
  for (i=0; i 0.0) charges[i] *= scale_pos;
      else charges[i] *= scale_neg;
      new_charge += charges[i];
    }

  if (fabs(new_charge - expected_charge) > 1.0e-3) {
      ExEnv::outn() << "BEMSolvent:normalize_charge: failed:" << endl
           << "new_charge = " << new_charge << endl
           << "expected_charge = " << expected_charge << endl;
      abort();
    }

  if (debug_) {
      ExEnv::out0() << indent
           << "BEMSolvent:normalize_charge:"
           << endl << indent
           << scprintf("  integrated surface charge = %20.15f", charge)
           << endl << indent
           << scprintf("  expected surface charge = %20.15f", expected_charge)
           << endl;
    }
}

void
BEMSolvent::init_system_matrix()
{
  int i, j;
  int n = ncharge();

  RefSCDimension d = new SCDimension(n);
  RefSCMatrix system_matrix(d,d,matrixkit());
  system_matrix.assign(0.0);

  tim_enter("precomp");
  // precompute some arrays
  TriangulatedSurfaceIntegrator triint(surf_.pointer());
  int n_integration_points = triint.n();
  SCVector3 *surfpv = new SCVector3[n_integration_points];
  double *rfdA = new double[n_integration_points];
  double *sfdA = new double[n_integration_points];
  double *rsfdA = new double[n_integration_points];
  int *j0 = new int[n_integration_points];
  int *j1 = new int[n_integration_points];
  int *j2 = new int[n_integration_points];
  for (triint=0, i=0; ipoint();
      j0[i] = triint.vertex_number(0);
      j1[i] = triint.vertex_number(1);
      j2[i] = triint.vertex_number(2);
      double r = triint.r();
      double s = triint.s();
      double rs = 1 - r - s;
      double dA = triint.w();
      double fdA = - f_ * dA;
      rfdA[i] = r * fdA;
      sfdA[i] = s * fdA;
      rsfdA[i] = rs * fdA;
    }
  tim_exit("precomp");

  tim_enter("sysmat");
  double *sysmati = new double[n];
  RefSCVector vsysmati(system_matrix->rowdim(),system_matrix->kit());
  // loop thru all the vertices
  for (i = 0; i v = surf_->vertex(i);
      const SCVector3& pv = v->point();
      const SCVector3& nv = v->normal();
      // integrate over the surface
      for (j = 0; j < n_integration_points; j++) {
          SCVector3 diff(pv - surfpv[j]);
          double normal_component = diff.dot(nv);
          double diff2 = diff.dot(diff);
          if (diff2 <= 1.0e-8) {
              // The self term must not be included here.  This
              // case shouldn't occur for the usual integrators
              // so abort.
              ExEnv::errn() << "BEMSolvent: integrator gave the self term" << endl;
              abort();
            }
          double denom = diff2*sqrt(diff2);
          double common_factor = normal_component/denom;
          sysmati[j0[j]] += common_factor * rsfdA[j];
          sysmati[j1[j]] += common_factor * rfdA[j];
          sysmati[j2[j]] += common_factor * sfdA[j];
        }
      vsysmati->assign(sysmati);
      system_matrix->assign_row(vsysmati,i);
    }
  tim_exit("sysmat");

  delete[] surfpv;
  delete[] rfdA;
  delete[] sfdA;
  delete[] rsfdA;
  delete[] j0;
  delete[] j1;
  delete[] j2;
  delete[] sysmati;

  tim_enter("AV");
  double A = 0.0;
  double V = 0.0;
  for (triint = 0; triint.update(); triint++) {
      V += triint.weight()*triint.dA()[2]*triint.current()->point()[2];
      A += triint.w();
    }
  area_ = A;
  volume_ = V;
  tim_exit("AV");

  ExEnv::out0() << indent
       << scprintf("Solvent Accessible Surface:") << endl
       << indent
       << scprintf("  Area = %15.10f ", A)
       << scprintf("Volume = %15.10f ", V)
       << scprintf("Nvertex = %3d", n) << endl;

  // Add I to the system matrix.
  system_matrix->shift_diagonal(1.0);

  //system_matrix->print("System Matrix");

  tim_enter("inv");
  system_matrix->invert_this();
  system_matrix_i_ = system_matrix;
  tim_exit("inv");

  //system_matrix_i_->print("System Matrix Inverse");
}

void
BEMSolvent::compute_charges(double* efield_dot_normals, double* charges)
{
  if (system_matrix_i_.null()) {
      tim_enter("sysmat");
      init_system_matrix();
      tim_exit("sysmat");
    }

  tim_enter("qenq");
  double efield_dot_normal = 0.0;
  int n = ncharge();
  for (int i=0; inatom();
  for (int i=0; ir(i,k);
              r2 += r*r;
            }
          energy += nuclear_charge[i] * charge[j] / sqrt(r2);
        }
    }
  return energy;
}

double
BEMSolvent::nuclear_interaction_energy(double** charge_positions,
                                       double* charge)
{
  double energy = 0.0;
  int natom = solute_->natom();
  for (int i=0; ir(i,k);
              r2 += r*r;
            }
          energy += double(solute_->Z(i)) * charge[j] / sqrt(r2);
        }
    }
  return energy;
}

double
BEMSolvent::self_interaction_energy(double** charge_positions,
                                    double* charge)
{
  int i,j;

  charges_to_surface_charge_density(charge);

  TriangulatedSurfaceIntegrator triint(surf_.pointer());
  int n_integration_points = triint.n();
  SCVector3 *points = new SCVector3[n_integration_points];
  double *charges = new double[n_integration_points];

  double energy = 0.0;
  for (triint=0, i=0; ipoint();
      int v0 = triint.vertex_number(0);
      int v1 = triint.vertex_number(1);
      int v2 = triint.vertex_number(2);
      double r = triint.r();
      double s = triint.s();
      double rs = 1.0 - r - s;
      double dA = triint.w();
      charges[i] = (charge[v0]*rs + charge[v1]*r + charge[v2]*s)*dA;
      energy += 0.0; // is this good enough for the self term?
    }
  for (i=0; i
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_solvent_bem_h
#define _chemistry_solvent_bem_h

#include 
#include 
#include 
#include 
#include 
#include 
#include 

namespace sc {

// This represents a solvent by a polarization charge on a dielectric
// boundary surface.
class BEMSolvent: public DescribedClass {
  private:
    int debug_;

    Ref solute_;
    Ref solvent_;
    double solvent_density_;
    double dielectric_constant_;
    Ref matrixkit_;
    RefSCMatrix system_matrix_i_;
    double f_;
    Ref grp_;

    double area_;
    double volume_;
    double computed_enclosed_charge_;
    double edisp_;
    double erep_;

    Ref surf_;

    double** alloc_array(int n, int m);
    void free_array(double**);

    // This holds the area associated with each vertex.  It is used
    // to convert charges to charge densities and back.
    double* vertex_area_;

    // Given charges compute surface charge density.
    void charges_to_surface_charge_density(double *charges);

    // Given surface charge density compute charges.
    void surface_charge_density_to_charges(double *charges);
  public:
    BEMSolvent(const Ref&);
    virtual ~BEMSolvent();

    // This should be called after everything is setup--the
    // molecule has the correct the geometry and all of the
    // parameters have been adjusted.
    void init();
    // This gets rid of the system matrix inverse and, optionally, the surface.
    void done(int clear_surface = 1);

    int ncharge() { return surf_->nvertex(); }

    Ref solvent() { return solvent_ ;}
    double solvent_density() { return solvent_density_ ;}

    // NOTE: call allocation routines after init and free routines before done
    double** alloc_charge_positions() { return alloc_array(ncharge(), 3); }
    void free_charge_positions(double**a) { free_array(a); }

    double** alloc_normals()  { return alloc_array(ncharge(), 3); }
    void free_normals(double**a) { free_array(a); }

    double* alloc_efield_dot_normals()  { return new double[ncharge()]; }
    void free_efield_dot_normals(double*a) { delete[] a; }

    double* alloc_charges() { return new double[ncharge()]; }
    void free_charges(double*a) { delete[] a; }

    void charge_positions(double**);
    void normals(double**);

    // Given the efield dotted with the normals at the charge positions this
    // will compute a new set of charges.
    void compute_charges(double* efield_dot_normals, double* charge);

    // Given a set of charges and a total charge, this will normalize
    // the integrated charge to the charge that would be expected on
    // the surface if the given total charge were enclosed within it.
    void normalize_charge(double enclosed_charge, double* charges);

    // Given charges and nuclear charges compute their interation energy.
    double nuclear_charge_interaction_energy(double *nuclear_charge,
                                             double** charge_positions,
                                             double* charge);

    // Given charges compute the interaction energy between the nuclei
    // and the point charges.
    double nuclear_interaction_energy(double** charge_positions,
                                      double* charge);

    // Given charges compute the interaction energy for just the surface.
    double self_interaction_energy(double** charge_positions, double *charge);
    
    // Given the charges, return the total polarization charge on the surface.
    double polarization_charge(double* charge);

    // Return the area (available after compute_charges called).
    double area() const { return area_; }
    // Return the volume (available after compute_charges called).
    double volume() const { return volume_; }
    // Return the enclosed charge (available after compute_charges called).
    double computed_enclosed_charge() const {
      return computed_enclosed_charge_;
    }

    double disp() {return edisp_;}
    double rep()  {return erep_;}
    double disprep();

    // this never needs to be called explicitly, but is here now for debugging
    void init_system_matrix();

    Ref surface() const { return surf_; }

    Ref matrixkit() { return matrixkit_; }
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
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h2o: (
    symmetry=c2v
    {atoms geometry} = {
      H  [   1.5  0.0  -0.3 ]
      O  [   0.0  0.0   1.0 ]
     }
  )

he: (
    symmetry=c1
    {atoms geometry} = {
      He  [   0.0  0.0  0.0 ]
     }
  )

molecule = $:h2o

atominfo: ()

solvent: (
    solute = $:molecule
    surface: (
        surface: (
            verbose = yes
          )
        volume: (
            molecule = $:molecule
            probe_radius = 2.6456173
            atominfo = $:atominfo
          )
        resolution = 0.5
        remove_short_edges = 1
        remove_slender_triangles = 1
        short_edge_factor = 0.4
        slender_triangle_factor = 0.2
      )
    dielectric_constant = 80.0
  )
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#ifdef HAVE_CONFIG_H
#include 
#endif

#include 

#include 
#include 
#include 
#include 

#ifdef USING_NAMESPACE_STD
using namespace std;
#endif
using namespace sc;

static inline double
get_ki(int z)
{
  // The ki values (used in the computation of the dispersion coefficients)
  // for H, C, and N were taken from Vigne-Maeder and Claverie, JACS 1987, v109, pp24-28
  // and the value for O from Huron and Claverie, J. Phys. Chem. 1974, v78, p1862

  double ki;
  
  if (z <= 0) {
      ExEnv::errn() << "Non-positive nuclear charge encountered in computation of"
           << " dispersion coefficient" << endl;
      abort();
    }
  else if (z == 1) ki = 1.0;
  else if (z == 6) ki = 1.0;
  else if (z == 7) ki = 1.18;
  else if (z == 8) ki = 1.36;  // from Huron & Claverie, J.Phys.Chem v78, 1974, p1862
  else if (z > 1 && z < 6) {
      ki = 1.0;
      ExEnv::out0() << "Warning: No d6 dispersion coefficient available for atomic number " <<
              z << "; using value for carbon instead" << endl;
    }
  else {
      ki = 1.18;
      ExEnv::out0() << "Warning: No d6 dispersion coefficient available for atomic number " <<
              z << "; using value for nitrogen instead" << endl;
    }
  
  return ki;
}

static inline double
get_d6ii(int z, double r_vdw)
{
  // The dispersion coefficient d6 for a pair of atoms ij can be computed
  // from the dispersion coefficient d6ii for atom pair ii and d6jj for
  // atom pair jj by the formula: d6 = sqrt(d6ii*d6jj).
  // The dispersion coefficients d8 and d10 can be obtained from d6.
  // The d6ii values given below were taken from: Vigne-Maeder and Claverie
  // JACS 1987, v. 109, pp. 24-28.

  const double a6 = 0.143; // [kcal/mol]
  double d6ii;
  double ki;

  Ref unit = new Units("kcal/mol");
  
  ki = get_ki(z);
  d6ii = ki*ki*a6*pow(4*r_vdw*r_vdw,3.0);  // units of (kcal mol^-1)*bohr^6
  d6ii *= unit->to_atomic_units();  // convert to atomic units
  return d6ii;
}

static inline double
get_d8ii(double d6ii, double r_vdw)
{
  // The value of c8 was taken from Vigne-Maeder and Claverie, JACS 1987,
  // v. 109, pp 24-28 and is here obtained in atomic units by using
  // atomic units for d6ii and r_vdw

  double d8ii;
  const double c8 = 0.26626;

  d8ii = d6ii*c8*4*pow(r_vdw,2.0);
  
  return d8ii;
}

static inline double
get_d10ii(double d6ii, double r_vdw)
{
  // The value of c10 was taken from Vigne-Maeder and Claverie, JACS 1987,
  // v. 109, pp 24-28 and is here obtained in atomic units by using
  // atomic units for d6ii and r_vdw

  double d10ii;
  const double c10 = 0.095467;

  d10ii = d6ii*c10*16*pow(r_vdw,4.0);
  
  return d10ii;
}

// For debugging compute 6, 8, and 10 contributions separately
static inline double
disp6_contrib(double rasnorm, double d6)
{
  double edisp6_contrib;

  edisp6_contrib = d6/(3*pow(rasnorm,6.0)); // atomic units
  
  return edisp6_contrib;
}

static inline double
disp8_contrib(double rasnorm, double d8)
{
  double edisp8_contrib;

  edisp8_contrib = d8/(5*pow(rasnorm,8.0)); // atomic units
  
  return edisp8_contrib;
}

static inline double
disp10_contrib(double rasnorm, double d10)
{
  double edisp10_contrib;

  edisp10_contrib = d10/(7*pow(rasnorm,10.0)); // atomic units
  
  return edisp10_contrib;
}

static inline double
disp_contrib(double rasnorm, double d6, double d8, double d10)
{
  double edisp_contrib;

  edisp_contrib = d6/(3*pow(rasnorm,6.0)) + d8/(5*pow(rasnorm,8.0))
                + d10/(7*pow(rasnorm,10.0));
  
  return edisp_contrib;
}

static inline double
rep_contrib(double rasnorm, double ri_vdw, double rj_vdw, double ki, double kj,
            double kcalpermol_to_hartree)
{
  // The expression and the parameters used for the repulsion energy
  // were taken from Vigne-Maeder and Claverie, JACS 1987, v109, pp24-28
  // NB: We have omitted the factor Gij
  
  const double c = 90000; // [kcal/mol]
  const double gamma = 12.35;
  double erep_contrib;
  double tmp;
  
  tmp = gamma*rasnorm/(2.0*sqrt(ri_vdw*rj_vdw));

  erep_contrib = -ki*kj*c*(1.0/tmp + 2.0/(tmp*tmp) + 2.0/(tmp*tmp*tmp))*exp(-tmp);
  erep_contrib *= kcalpermol_to_hartree; // convert from kcal/mol to atomic units
  
  return erep_contrib;
}

double
BEMSolvent::disprep() 
{
  double edisprep = 0.0;
  double edisprep_contrib;
  double edisp6_contrib, edisp8_contrib, edisp10_contrib; // for debugging
  double erep_contrib;
  double edisp6 = 0.0; // for debugging
  double edisp8 = 0.0; // for debugging
  double edisp10 = 0.0; // for debugging
  double erep = 0.0;
  double proberadius;
  double radius;
  double rasnorm;
  double weight;
  double d6, d8, d10; // dispersion coefficients
  double d6aa, d8aa, d10aa; // dispersion coefficients for atom pair aa
  double d6ss, d8ss, d10ss; // dispersion coefficients for atom pair ss
  int i, iloop, isolute;
  int natomtypes;
  int z_solvent_atom;

  Ref unit = new Units("kcal/mol");
  double kcalpermol_to_hartree = unit->to_atomic_units();

  Ref atominfo = solute_->atominfo();
  Ref solventatominfo = solvent_->atominfo();
  MolecularFormula formula(solvent_);

  // Compute number of different atom types in solvent molecule
  natomtypes = formula.natomtypes();

  double *solute_d6ii  = new double[solute_->natom()];
  double *solute_d8ii  = new double[solute_->natom()];
  double *solute_d10ii = new double[solute_->natom()];
  double *solute_ki = new double[solute_->natom()];

  for (isolute=0; isolutenatom(); isolute++) {
      int Z_solute = solute_->Z(isolute);
      double radius = atominfo->vdw_radius(Z_solute);
      solute_d6ii[isolute] = get_d6ii(Z_solute,radius);
      solute_d8ii[isolute] = get_d8ii(solute_d6ii[isolute],radius);
      solute_d10ii[isolute] = get_d10ii(solute_d6ii[isolute],radius);
      solute_ki[isolute] = get_ki(Z_solute);
    }
  
  // Loop over atom types in solvent molecule
  for (iloop=0; iloop us = new UnionShape;
      z_solvent_atom = formula.Z(iloop);
      proberadius = solventatominfo->vdw_radius(z_solvent_atom);
      for (i=0; inatom(); i++) {
          us->add_shape(new SphereShape(solute_->r(i),
                                        atominfo->vdw_radius(solute_->Z(i))+proberadius));
        }
      
      // triangulate the surface
      Ref keyval = new AssignedKeyVal;
      keyval->assign("volume", us.pointer());
      keyval->assign("order", 2);
      keyval->assign("remove_short_edges", 1);
      keyval->assign("remove_small_triangles", 1);
      keyval->assign("remove_slender_triangles", 1);
      keyval->assign("short_edge_factor", 0.8);
      keyval->assign("small_triangle_factor", 0.8);
      keyval->assign("slender_triangle_factor", 0.8);
      Ref ts = new TriangulatedImplicitSurface(keyval.pointer());
      ts->init();

      // Debug print: check the triangulated surface
//      if (iloop == 0) {
//          ofstream geomviewfile("geomview.input");
//          ts->print_geomview_format(geomviewfile);
//        }
      
      ExEnv::out0().setf(ios::scientific,ios::floatfield); // use scientific format
      ExEnv::out0() << "Area of disp-rep surface generated with atom number "
           << setw(3) << setfill(' ') << z_solvent_atom
           << " as probe: " << setprecision(4) << ts->area()
           << " bohr^2" << endl;
      
      edisprep_contrib = 0.0;
      edisp6_contrib = 0.0;  // for debugging
      edisp8_contrib = 0.0;  // for debugging
      edisp10_contrib = 0.0; // for debugging
      erep_contrib = 0.0;
      TriangulatedSurfaceIntegrator triint(ts.pointer());

      double solvent_ki = get_ki(z_solvent_atom);
      d6ss = get_d6ii(z_solvent_atom,proberadius);
      d8ss = get_d8ii(d6ss, proberadius);
      d10ss = get_d10ii(d6ss, proberadius);
              
      // integrate the surface
      for (triint=0; triint.update(); triint++) {
          SCVector3 dA = triint.dA();
          SCVector3 location = triint.current()->point();
          weight = triint.weight();
          
          //Loop over atoms in solute
          for (isolute=0; isolutenatom(); isolute++) {

              SCVector3 atom(solute_->r(isolute)); 
              SCVector3 ras = location - atom;
              rasnorm = ras.norm();
              radius = atominfo->vdw_radius(solute_->Z(isolute));
              d6aa = solute_d6ii[isolute];
              d8aa = solute_d8ii[isolute];
              d10aa = solute_d10ii[isolute];
              d6 = sqrt(d6aa*d6ss);
              d8 = sqrt(d8aa*d8ss);
              d10 = sqrt(d10aa*d10ss);

              double f = ras.dot(dA)*weight;
              double tdisp6 = f*disp6_contrib(rasnorm,d6);
              double tdisp8 = f*disp8_contrib(rasnorm,d8);
              double tdisp10 = f*disp10_contrib(rasnorm,d10);
              double trep = f*rep_contrib(rasnorm,radius,proberadius,
                                          solute_ki[isolute],solvent_ki,
                                          kcalpermol_to_hartree);
              double tdisp = tdisp6+tdisp8+tdisp10;

              // add in contributions to various energies; the minus sign
              // is there to get the normal pointing into the cavity
              edisprep_contrib -= tdisp+trep;
              edisp6_contrib -= tdisp6;
              edisp8_contrib -= tdisp8;
              edisp10_contrib -= tdisp10;
              erep_contrib -= trep;
              
            }
        }
      
      edisprep += edisprep_contrib*formula.nZ(iloop);
      edisp6 += edisp6_contrib*formula.nZ(iloop);
      edisp8 += edisp8_contrib*formula.nZ(iloop);
      edisp10 += edisp10_contrib*formula.nZ(iloop);
      erep += erep_contrib*formula.nZ(iloop);
    }

  delete[] solute_d6ii;
  delete[] solute_d8ii;
  delete[] solute_d10ii;
  delete[] solute_ki;

  // Multiply energies by number density of solvent
  // Print out individual energy contributions in kcal/mol
  
  ExEnv::out0().setf(ios::scientific,ios::floatfield); // use scientific format
  ExEnv::out0().precision(5);
  ExEnv::out0() << "Edisp6:  " << edisp6*solvent_density_*unit->from_atomic_units()
       << " kcal/mol" << endl; 
  ExEnv::out0() << "Edisp8:  " << edisp8*solvent_density_*unit->from_atomic_units()
       << " kcal/mol" << endl;
  ExEnv::out0() << "Edisp10: " << edisp10*solvent_density_*unit->from_atomic_units()
       << " kcal/mol" << endl;


  ExEnv::out0() << "Total dispersion energy: "
       << (edisp6 + edisp8 + edisp10)*solvent_density_*unit->from_atomic_units()
       << " kcal/mol" << endl;
  ExEnv::out0() << "Repulsion energy:        " << setw(12) << setfill(' ') 
       << erep*solvent_density_*unit->from_atomic_units() << " kcal/mol" << endl;
  
  return edisprep*solvent_density_; // atomic units

}


�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/Makefile�������������������������������������������������������������������������0000644�0013352�0000144�00000001307�07614347201�015034� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������TOPDIR=../..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif

include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile

SUBDIRS = util math chemistry

include $(SRCDIR)/$(TOPDIR)/lib/GlobalSubDirs

install::
	$(LIBTOOL) --finish $(installroot)$(libdir)

install_inc::
	$(INSTALL) $(INSTALLDIROPT) $(installroot)$(includedir)
	-$(INSTALL) $(INSTALLLIBOPT) $(SRCDIR)/*.h $(installroot)$(includedir)
	-$(INSTALL) $(INSTALLLIBOPT) *.h $(installroot)$(includedir)

install_devel::
	$(INSTALL) $(INSTALLDIROPT) $(installroot)$(includedir)
	-$(INSTALL) $(INSTALLLIBOPT) $(SRCDIR)/*.h $(installroot)$(includedir)
	-$(INSTALL) $(INSTALLLIBOPT) *.h $(installroot)$(includedir)

distclean::
	/bin/rm -f scconfig.h
	/bin/rm -f scdirlist.h
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/scconfig.h.in��������������������������������������������������������������������0000644�0013352�0000144�00000020203�10306101160�015721� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������
#ifndef _CONFIG_H
#define _CONFIG_H

#ifndef __cplusplus

/* Define to empty if the keyword does not work.  */
#undef const

#endif /* __cplusplus */

#ifdef __cplusplus

/* Define if the C++ restrict keyword extension exists.  */
#undef CXX_RESTRICT

#ifdef CXX_RESTRICT
#define restrictxx restrict
#else
#define restrictxx
#endif

#endif

/* Define if you want to optimize the reference counting code.  */
#undef REF_OPTIMIZE

/* Define if you have .  */
#undef HAVE_STDINT_H

/* Define if you have .  */
#undef HAVE_SYS_STAT_H

/* Define if you have .  */
#undef HAVE_SYS_TYPES_H

/* Define if you have .  */
#undef HAVE_PWD_H

/* Define if you have .  */
#undef HAVE_TERMIOS_H

/* Define if you have .  */
#undef HAVE_SYS_TIMES_H

/* Define if you have .  */
#undef HAVE_TIME_H

/* Define if you have .  */
#undef HAVE_MACHINE_FPU_H

/* Define if you have .  */
#undef HAVE_ASM_FPU_H

/* Define if you have .  */
#undef HAVE_SYS_RESOURCE_H

/* Define if  is present.  */
#undef HAVE_SSTREAM

/* Define if you have the vprintf function.  */
#undef HAVE_VPRINTF

/* Define if you have the ios::fmtflags.  */
#undef HAVE_IOS_FMTFLAGS

/* Define if you have the long long type extension.  */
#ifndef HAVE_LONG_LONG
#undef HAVE_LONG_LONG
#endif

/* Define if you have streambuf::pubseekoff (you should).  */
#undef HAVE_PUBSEEKOFF

/* Define if you have streambuf::sgetn (you should).  */
#undef HAVE_SGETN

/* Define if you have a public streambuf::seekoff.  */
#undef HAVE_SEEKOFF

/* Define as the return type of signal handlers (int or void).  */
#undef RETSIGTYPE

/* Define if signal handlers have an ellipsis argument in C++.  */
#undef SIGHASELLIP

/* Define to `unsigned' if  doesn't define.  */
#undef size_t

/* Define if you have the ANSI C header files.  */
#undef STDC_HEADERS

/* Define if your  declares struct tm.  */
#undef TM_IN_SYS_TIME

/* Define if you have the strerror function.  */
#undef HAVE_STRERROR

/* Define if you have the setenv function.  */
#undef HAVE_SETENV

/* Define if isnan is available from C++.  */
#undef HAVE_ISNAN

/* Define if you have the sigfillset function (and company).  */
#undef HAVE_SIGFILLSET

/* Define if you have the signal function.  */
#undef HAVE_SIGNAL

/* Define if you have the system function.  */
#undef HAVE_SYSTEM

/* Define if you have the drand48 function.  */
#undef HAVE_DRAND48

/* Define if you have the isnan function.  */
#undef HAVE_ISNAN

/* Define if you have the fchdir function.  */
#undef HAVE_FCHDIR

/* Define if you have the getpwuid function.  */
#undef HAVE_GETPWUID

/* Define if you have the geteuid function.  */
#undef HAVE_GETEUID

/* Define if you have the gethostname function.  */
#undef HAVE_GETHOSTNAME

/* Define if you have the time function.  */
#undef HAVE_TIME

/* Define if you have the ctime function.  */
#undef HAVE_CTIME

/* Define if you have the C99 .  */
#undef HAVE_FENV_H

/* Define if you have the glibc feenableexcept extension.  */
#undef HAVE_FEENABLEEXCEPT

/* Define if you have the glibc fedisableexcept extension.  */
#undef HAVE_FEDISABLEEXCEPT

/* Define if you have the setrlimit function.  */
#undef HAVE_SETRLIMIT

/* Define if you have functioning SYSV IPC.  */
#undef HAVE_SYSV_IPC

/* Define if semctl must have a semun as the fourth argument.  */
#undef SEMCTL_REQUIRES_SEMUN

/* Define to the type used for shared memory.  */
/* #undef SHMTYPE */

#ifndef SHMTYPE
#define SHMTYPE char*
#endif

/* Define if you have the  header file.  */
#undef HAVE_FCNTL_H

/* Define if you have the  header file.  */
#undef HAVE_LIMITS_H

/* Define if you have the  header file.  */
#undef HAVE_SYS_IOCTL_H

/* Define if you have the  header file.  */
#undef HAVE_SYS_TIME_H

/* Define if you have the  header file.  */
#undef HAVE_UNISTD_H

/* Define if you have the  header file and the pthread library.  */
#undef HAVE_PTHREAD

/* Define if you can have the pthread_attr_setstacksize function.  */
#undef HAVE_PTHREAD_ATTR_SETSTACKSIZE

/* Define if you can have the pthread_attr_getstacksize function.  */
#undef HAVE_PTHREAD_ATTR_GETSTACKSIZE

/* Define if you can have the pthread_attr_getscope function.  */
#undef HAVE_PTHREAD_ATTR_GETSCOPE

/* Define if you can have the pthread_attr_setscope function.  */
#undef HAVE_PTHREAD_ATTR_SETSCOPE

/* Define if you can have the pthread_attr_getinheritsched function.  */
#undef HAVE_PTHREAD_ATTR_GETINHERITSCHED

/* Define if you can have the pthread_attr_setinheritsched function.  */
#undef HAVE_PTHREAD_ATTR_SETINHERITSCHED

/* Define if you can have the pthread_attr_setschedpolicy function.  */
#undef HAVE_PTHREAD_ATTR_SETSCHEDPOLICY

/* Define if you can have the pthread_attr_getschedpolicy function.  */
#undef HAVE_PTHREAD_ATTR_GETSCHEDPOLICY

/* Define if you can have the pthread_attr_setschedparam function.  */
#undef HAVE_PTHREAD_ATTR_SETSCHEDPARAM

/* Define if you can have the pthread_attr_getschedparam function.  */
#undef HAVE_PTHREAD_ATTR_GETSCHEDPARAM

/* Define if you can have the sched_get_priority_max function.  */
#undef HAVE_SCHED_GET_PRIORITY_MAX

/* Define if you can have the sched_get_priority_min function.  */
#undef HAVE_SCHED_GET_PRIORITY_MIN

/* Define if you have the NIAMA library.  */
#undef HAVE_NIAMA

/* Define if you have the  header file and library.  */
#undef HAVE_MPI

/* Define if you have the MPI_Init_thread routine.  */
#undef HAVE_MPI_INIT_THREAD

/* Set to the MPI macro defined the desired threading support level.  */
#undef SC_MPI_THREAD_LEVEL

/* Define if you have the  header file and library.  */
#undef HAVE_ARMCI

/* Define if you have the libint header file and library.  */
#undef HAVE_LIBINT

/* Define if you have the libr12 header file and library.  */
#undef HAVE_LIBR12

/* Define if you have the libderiv header file and library.  */
#undef HAVE_LIBDERIV

/* Define if your MPI implementation has MPI-IO functions */
#undef HAVE_MPIIO

/* Define if you have the  header file and library.  */
#undef HAVE_PERF

/* Define if you have  backtrace and backtrace_symbol_fd.  */
#undef HAVE_BACKTRACE

/* Define if MPIMessageGrp should be used by default. */
#undef DEFAULT_MPI

/* Define if MTMPIMemoryGrp should be used by default. */
#undef DEFAULT_MTMPI

/* Define if ARMCIMemoryGrp should be used by default. */
#undef DEFAULT_ARMCI

/* Define if is MPI is always used (needed if MPI_Init is used to
   initialize argument list). */
#undef ALWAYS_USE_MPI

/* Define if you have the m library (-lm).  */
#undef HAVE_LIBM

/* Define if you have the sun library (-lsun).  */
#undef HAVE_LIBSUN

/* Define if you have the fl library (-lfl).  */
#undef HAVE_LIBFL

/* Define if you have the dl library (-ldl).  */
#undef HAVE_LIBDL

/* Define if you have the  header file.  */
#undef HAVE_DLFCN_H

/* Define if you have LAPACK
 */
#undef HAVE_LAPACK

/* Define if you have the Scalable BLAS package and everything needed for it.
 */
#undef HAVE_SCALABLE_BLAS

/* Define if machine byte order is big endian. */
#undef WORDS_BIGENDIAN

/* The host architecture. */
#undef HOST_ARCH

/* The target architecture. */
#undef TARGET_ARCH

/* The version number. */
#undef SC_VERSION

/* The major version number. */
#undef SC_MAJOR_VERSION

/* The minor version number. */
#undef SC_MINOR_VERSION

/* The micro version number. */
#undef SC_MICRO_VERSION

/* The buildid. */
#undef SC_BUILDID

/* The library directory in the src distribution. */
#undef SRC_SCLIBDIR

/* The installed location of the library directory. */
#undef INSTALLED_SCLIBDIR

/* The location of architecture independent files. */
#undef SCDATADIR

/* The default memory allocation, in bytes. */
#undef DEFAULT_SC_MEMORY

/* Define if template should be explicitly instantiated.  */
#undef EXPLICIT_TEMPLATE_INSTANTIATION

/* Define if the C++ keywork "typename" exists.  */
#undef HAVE_TYPENAME

#ifdef __cplusplus
#  ifndef HAVE_TYPENAME
#    define typename
#  endif
#endif

/* Set to true if "using namespace std" needed to access ostream, etc.  */
#undef USING_NAMESPACE_STD

#endif /* _CONFIG_H */

/* 
 * Local Variables:
 * mode: c++
 * End:
 */
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/����������������������������������������������������������������������������0000755�0013352�0000144�00000000000�10410320742�014311� 5����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/isosurf/��������������������������������������������������������������������0000755�0013352�0000144�00000000000�10410320742�016003� 5����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/isosurf/Makefile������������������������������������������������������������0000644�0013352�0000144�00000004076�07452705524�017473� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#
# Makefile
#
# Copyright (C) 1996 Limit Point Systems, Inc.
#
# Author: Curtis Janssen 
# Maintainer: LPS
#
# This file is part of the SC Toolkit.
#
# The SC Toolkit is free software; you can redistribute it and/or modify
# it under the terms of the GNU Library General Public License as published by
# the Free Software Foundation; either version 2, or (at your option)
# any later version.
#
# The SC Toolkit is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
# GNU Library General Public License for more details.
#
# You should have received a copy of the GNU Library General Public License
# along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
# the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
#
# The U.S. Government is granted a limited license as per AL 91-7.
#

TOPDIR=../../../..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif

include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile

LD=$(CXX)

CXXSRC = volume.cc shape.cc volume_i.cc \
         surf.cc surfse.cc surfor.cc surfst.cc \
         vertex.cc edge.cc triangle.cc isosurf.cc \
         tricoef.cc tmplinst.cc
CSRC = implicit.c

LIBOBJ = $(CXXSRC:%.cc=%.$(OBJSUF)) $(CSRC:%.c=%.$(OBJSUF))

INC = volume.h shape.h volume_i.h implicit.h tricoef.h

DEPENDINCLUDE = $(INC)

BIN_OR_LIB = LIB
TARGET_TO_MAKE = libSCisosurf

TESTPROGS = isotest

DISTFILES = isotest.cc $(CXXSRC) $(CSRC) $(INC) Makefile LIBS.h

default:: $(DEPENDINCLUDE)

tmplinst.$(OBJSUF): tmplinst.cc
	$(LTCOMP) $(CXX) $(CXXFLAGS:-fno-implicit-templates=) $(CPPFLAGS) -c $<

isotest.$(OBJSUF): isotest.cc
	$(LTCOMP) $(CXX) $(CXXFLAGS) $(CPPFLAGS) -DSRCDIR=\"$(SRCDIR)\" -c $<

isotest: isotest.$(OBJSUF) \
	$(shell $(LISTLIBS) $(INCLUDE) $(SRCDIR)/LIBS.h)
	$(LTLINK) $(LD) $(LDFLAGS) -o isotest $^ $(SYSLIBS) $(LTLINKBINOPTS)

include $(SRCDIR)/$(TOPDIR)/lib/GlobalRules

$(LIBOBJ:.$(OBJSUF)=.d) isotest.d: $(DEPENDINCLUDE)
ifneq ($(DODEPEND),no)
include $(LIBOBJ:.$(OBJSUF)=.d) isotest.d
endif
������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/isosurf/LIBS.h��������������������������������������������������������������0000644�0013352�0000144�00000000220�07416757023�016721� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������libSCisosurf.LIBSUF
#include 
#include 
#include 
#include 
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/isosurf/implicit.c����������������������������������������������������������0000644�0013352�0000144�00000072505�07333615142�020005� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������/*
 * C code from the article
 * "An Implicit Surface Polygonizer"
 * by Jules Bloomenthal, jbloom@beauty.gmu.edu
 * in "Graphics Gems IV", Academic Press, 1994
 */

/* Modified by Curtis Janssen:
 *  1. Eliminate memory leaks.
 *  2. Make main routine optional (-DMAIN to compile a main routine).
 */

/* implicit.c
 *     an implicit surface polygonizer, translated from Mesa
 *     applications should call polygonize()
 *
 * to compile a test program for ASCII output:
 *     cc -DMAIN implicit.c -o implicit -lm
 *
 * to compile a test program for display on an SGI workstation:
 *     cc -DMAIN -DSGIGFX implicit.c -o implicit -lgl_s -lm
 *
 * Authored by Jules Bloomenthal, Xerox PARC.
 * Copyright (c) Xerox Corporation, 1991.  All rights reserved.
 * Permission is granted to reproduce, use and distribute this code for
 * any and all purposes, provided that this notice appears in all copies. */

#include 
#include 
#include 
#include 
#include 

#define TET	0  /* use tetrahedral decomposition */
#define NOTET	1  /* no tetrahedral decomposition  */

#define RES	10 /* # converge iterations    */

#define L	0  /* left direction:	-x, -i */
#define R	1  /* right direction:	+x, +i */
#define B	2  /* bottom direction: -y, -j */
#define T	3  /* top direction:	+y, +j */
#define N	4  /* near direction:	-z, -k */
#define F	5  /* far direction:	+z, +k */
#define LBN	0  /* left bottom near corner  */
#define LBF	1  /* left bottom far corner   */
#define LTN	2  /* left top near corner     */
#define LTF	3  /* left top far corner      */
#define RBN	4  /* right bottom near corner */
#define RBF	5  /* right bottom far corner  */
#define RTN	6  /* right top near corner    */
#define RTF	7  /* right top far corner     */

/* the LBN corner of cube (i, j, k), corresponds with location
 * (start.x+(i-.5)*size, start.y+(j-.5)*size, start.z+(k-.5)*size) */

#define RAND()	    ((rand()&32767)/32767.)    /* random number between 0 and 1 */
#define HASHBIT	    (5)
#define HASHSIZE    (size_t)(1<<(3*HASHBIT))   /* hash table size (32768) */
#define MASK	    ((1<>(bit))&1)
#define FLIP(i,bit) ((i)^1<<(bit)) /* flip the given bit of i */

typedef struct point {		   /* a three-dimensional point */
    double x, y, z;		   /* its coordinates */
} POINT;

typedef struct test {		   /* test the function for a signed value */
    POINT p;			   /* location of test */
    double value;		   /* function value at p */
    int ok;			   /* if value is of correct sign */
} TEST;

typedef struct vertex {		   /* surface vertex */
    POINT position, normal;	   /* position and surface normal */
} VERTEX;

typedef struct vertices {	   /* list of vertices in polygonization */
    int count, max;		   /* # vertices, max # allowed */
    VERTEX *ptr;		   /* dynamically allocated */
} VERTICES;

typedef struct corner {		   /* corner of a cube */
    int i, j, k;		   /* (i, j, k) is index within lattice */
    double x, y, z, value;	   /* location and function value */
} CORNER;

typedef struct cube {		   /* partitioning cell (cube) */
    int i, j, k;		   /* lattice location of cube */
    CORNER *corners[8];		   /* eight corners */
} CUBE;

typedef struct cubes {		   /* linked list of cubes acting as stack */
    CUBE cube;			   /* a single cube */
    struct cubes *next;		   /* remaining elements */
} CUBES;

typedef struct centerlist {	   /* list of cube locations */
    int i, j, k;		   /* cube location */
    struct centerlist *next;	   /* remaining elements */
} CENTERLIST;

typedef struct cornerlist {	   /* list of corners */
    int i, j, k;		   /* corner id */
    double value;		   /* corner value */
    struct cornerlist *next;	   /* remaining elements */
} CORNERLIST;

typedef struct edgelist {	   /* list of edges */
    int i1, j1, k1, i2, j2, k2;	   /* edge corner ids */
    int vid;			   /* vertex id */
    struct edgelist *next;	   /* remaining elements */
} EDGELIST;

typedef struct intlist {	   /* list of integers */
    int i;			   /* an integer */
    struct intlist *next;	   /* remaining elements */
} INTLIST;

typedef struct intlists {	   /* list of list of integers */
    INTLIST *list;		   /* a list of integers */
    struct intlists *next;	   /* remaining elements */
} INTLISTS;

typedef struct process {	   /* parameters, function, storage */
    double (*function)();	   /* implicit surface function */
    int (*triproc)();		   /* triangle output function */
    double size, delta;		   /* cube size, normal delta */
    int bounds;			   /* cube range within lattice */
    POINT start;		   /* start point on surface */
    CUBES *cubes;		   /* active cubes */
    VERTICES vertices;		   /* surface vertices */
    CENTERLIST **centers;	   /* cube center hash table */
    CORNERLIST **corners;	   /* corner value hash table */
    EDGELIST **edges;		   /* edge and vertex id hash table */
} PROCESS;

void *calloc();

#define mycalloc(n,nbyte) _mycalloc(n,nbyte,__LINE__)
#define myfree(ptr) _myfree(ptr,__LINE__)

static void makecubetable ();
static void free_cubetable();
static void converge(POINT*,POINT*,double,double(*f)(),POINT*);
static CORNER *setcorner (PROCESS*, int, int, int);
static int setcenter(CENTERLIST *table[], int, int, int);
static int dotet (CUBE*, int, int, int, int, PROCESS*);
static int docube(CUBE*,PROCESS*);
static void testface (int,int,int,CUBE*,int,int,int,int,int,PROCESS*);
static TEST find (int,PROCESS*,double,double,double);
static void vnormal (POINT*,PROCESS*,POINT*);
static void addtovertices (VERTICES*, VERTEX);
static int vertid (CORNER*,CORNER*,PROCESS*);
static void free_process_data(PROCESS *);
static void clean_malloc();
static char *_mycalloc (int nitems, int nbytes, int line);
static void _myfree(void*ptr, int lineno);

#ifdef MAIN

/**** A Test Program ****/


/* ffunction: a piece of an atomic f function */

double ffunction (x, y, z)
double x, y, z;
{
  return x*y*z;
}

/* torus: a torus with major, minor radii = 0.5, 0.1, try size = .05 */

double torus (x, y, z)
double x, y, z;
{
    double x2 = x*x, y2 = y*y, z2 = z*z;
    double a = x2+y2+z2+(0.5*0.5)-(0.1*0.1);
    return a*a-4.0*(0.5*0.5)*(y2+z2);
}


/* sphere: an inverse square function (always positive) */

double sphere (x, y, z)
double x, y, z;
{
    double rsq = x*x+y*y+z*z;
    return 1.0/(rsq < 0.00001? 0.00001 : rsq);
}


/* blob: a three-pole blend function, try size = .1 */

double blob (x, y, z)
double x, y, z;
{
    return 4.0-sphere(x+1.0,y,z)-sphere(x,y+1.0,z)-sphere(x,y,z+1.0);
}

#ifdef SGIGFX /**************************************************************/

#include 

/* triangle: called by polygonize() for each triangle; set SGI lines */

triangle (i1, i2, i3, vertices)
int i1, i2, i3;
VERTICES vertices;
{
    float v[3];
    int i, ids[3];
    ids[0] = i1;
    ids[1] = i2;
    ids[2] = i3;
    bgnclosedline();
    for (i = 0; i < 3; i++) {
	POINT *p = &vertices.ptr[ids[i]].position;
	v[0] = p->x; v[1] = p->y; v[2] = p->z;
	v3f(v);
    }
    endclosedline();
    return 1;
}


/* main: call polygonize() with torus function
 * display lines on SGI */

main ()
{
    char *err, *polygonize();

    keepaspect(1, 1);
    winopen("implicit");
    doublebuffer();
    gconfig();
    perspective(450, 1.0/1.0, 0.1, 10.0);
    color(7);
    clear();
    swapbuffers();
    makeobj(1);
    if ((err = polygonize(torus, .1, 20, 0.,0.,0., triangle, TET)) != NULL) {
	fprintf(stderr, "%s\n", err);
	exit(1);
    }
    closeobj();
    translate(0.0, 0.0, -2.0);
    pushmatrix();
    while(1) { /* spin the object */
	reshapeviewport();
	color(7);
	clear();
	color(0);
	callobj(1);
	rot(0.8, 'x');
	rot(0.3, 'y');
	rot(0.1, 'z');
	swapbuffers();

    }
}

#else /***********************************************************************/

int gntris;	     /* global needed by application */
VERTICES gvertices;  /* global needed by application */


/* triangle: called by polygonize() for each triangle; write to stdout */

triangle (i1, i2, i3, vertices)
int i1, i2, i3;
VERTICES vertices;
{
    gvertices = vertices;
    gntris++;
    fprintf(stdout, "%d %d %d\n", i1, i2, i3);
    return 1;
}


/* main: call polygonize() with torus function
 * write points-polygon formatted data to stdout */

main ()
    {
    int i;
    char *err, *polygonize();
    gntris = 0;
    fprintf(stdout, "triangles\n\n");
    if ((err = polygonize(torus, .05, 20, 0.,0.,0., triangle, TET)) != NULL) {
	fprintf(stdout, "%s\n", err);
	exit(1);
	}
    fprintf(stdout, "\n%d triangles, %d vertices\n", gntris, gvertices.count);
    fprintf(stdout, "\nvertices\n\n");
    for (i = 0; i < gvertices.count; i++) {
	VERTEX v;
	v = gvertices.ptr[i];
	fprintf(stdout, "%f  %f	 %f\t%f	 %f  %f\n",
	    v.position.x, v.position.y,	 v.position.z,
	    v.normal.x,	  v.normal.y,	 v.normal.z);
    }
    fprintf(stderr, "%d triangles, %d vertices\n", gntris, gvertices.count);
    exit(0);
}

#endif /**********************************************************************/

#endif /* MAIN */


/**** An Implicit Surface Polygonizer ****/


/* polygonize: polygonize the implicit surface function
 *   arguments are:
 *	 double function (x, y, z)
 *		 double x, y, z (an arbitrary 3D point)
 *	     the implicit surface function
 *	     return negative for inside, positive for outside
 *	 double size
 *	     width of the partitioning cube
 *	 int bounds
 *	     max. range of cubes (+/- on the three axes) from first cube
 *	 double x, y, z
 *	     coordinates of a starting point on or near the surface
 *	     may be defaulted to 0., 0., 0.
 *	 int triproc (i1, i2, i3, vertices)
 *		 int i1, i2, i3 (indices into the vertex array)
 *		 VERTICES vertices (the vertex array, indexed from 0)
 *	     called for each triangle
 *	     the triangle coordinates are (for i = i1, i2, i3):
 *		 vertices.ptr[i].position.x, .y, and .z
 *	     vertices are ccw when viewed from the out (positive) side
 *		 in a left-handed coordinate system
 *	     vertex normals point outwards
 *	     return 1 to continue, 0 to abort
 *	 int mode
 *	     TET: decompose cube and polygonize six tetrahedra
 *	     NOTET: polygonize cube directly
 *   returns error or NULL
 */

char *polygonize (function, size, bounds, x, y, z, triproc, mode)
double (*function)(), size, x, y, z;
int bounds, (*triproc)(), mode;
{
    PROCESS p;
    int n, noabort;
    CORNER *setcorner();
    TEST in, out, find();

    p.function = function;
    p.triproc = triproc;
    p.size = size;
    p.bounds = bounds;
    p.delta = size/(double)(RES*RES);

    /* allocate hash tables and build cube polygon table: */
    p.centers = (CENTERLIST **) mycalloc(HASHSIZE,sizeof(CENTERLIST *));
    p.corners = (CORNERLIST **) mycalloc(HASHSIZE,sizeof(CORNERLIST *));
    p.edges =	(EDGELIST   **) mycalloc(2*HASHSIZE,sizeof(EDGELIST *));
    makecubetable();

    /* find point on surface, beginning search at (x, y, z): */
    srand(1);
    in = find(1, &p, x, y, z);
    out = find(0, &p, x, y, z);
    if (!in.ok || !out.ok) {
        free_cubetable();
        free_process_data(&p);
        clean_malloc();
        return "can't find starting point";
      }
    converge(&in.p, &out.p, in.value, p.function, &p.start);

    /* push initial cube on stack: */
    p.cubes = (CUBES *) mycalloc(1, sizeof(CUBES)); /* list of 1 */
    p.cubes->cube.i = p.cubes->cube.j = p.cubes->cube.k = 0;
    p.cubes->next = NULL;

    /* set corners of initial cube: */
    for (n = 0; n < 8; n++)
	p.cubes->cube.corners[n] = setcorner(&p, BIT(n,2), BIT(n,1), BIT(n,0));

    p.vertices.count = p.vertices.max = 0; /* no vertices yet */
    p.vertices.ptr = NULL;

    setcenter(p.centers, 0, 0, 0);

    while (p.cubes != NULL) { /* process active cubes till none left */
        int i;
	CUBE c;
	CUBES *temp = p.cubes;
	c = p.cubes->cube;

	noabort = mode == TET?
	       /* either decompose into tetrahedra and polygonize: */
	       dotet(&c, LBN, LTN, RBN, LBF, &p) &&
	       dotet(&c, RTN, LTN, LBF, RBN, &p) &&
	       dotet(&c, RTN, LTN, LTF, LBF, &p) &&
	       dotet(&c, RTN, RBN, LBF, RBF, &p) &&
	       dotet(&c, RTN, LBF, LTF, RBF, &p) &&
	       dotet(&c, RTN, LTF, RTF, RBF, &p)
	       :
	       /* or polygonize the cube directly: */
	       docube(&c, &p);
	if (! noabort) {
            free_cubetable();
            free_process_data(&p);
            clean_malloc();
            return "aborted";
          }

	/* pop current cube from stack */
	p.cubes = p.cubes->next;

	/* test six face directions, maybe add to stack: */
	testface(c.i-1, c.j, c.k, &c, L, LBN, LBF, LTN, LTF, &p);
	testface(c.i+1, c.j, c.k, &c, R, RBN, RBF, RTN, RTF, &p);
	testface(c.i, c.j-1, c.k, &c, B, LBN, LBF, RBN, RBF, &p);
	testface(c.i, c.j+1, c.k, &c, T, LTN, LTF, RTN, RTF, &p);
	testface(c.i, c.j, c.k-1, &c, N, LBN, LTN, RBN, RTN, &p);
	testface(c.i, c.j, c.k+1, &c, F, LBF, LTF, RBF, RTF, &p);

        /* get rid of the current cube */
        for (i=0; i<8; i++) {
            myfree(temp->cube.corners[i]);
            temp->cube.corners[i]=0;
          }
	myfree(temp);
    }
    free_cubetable();
    free_process_data(&p);
    clean_malloc();
    return NULL;
}

static void
free_process_data(p)
    PROCESS *p;
{
  int i;
  CUBES *cubes,*nextcubes;

  if (p->vertices.ptr) myfree(p->vertices.ptr);

  for (i=0; icenters[i]; l; l=next) {
          next = l->next;
          myfree(l);
        }
    }

  for (i=0; icorners[i]; l; l=next) {
          next = l->next;
          myfree(l);
        }
    }

  for (i=0; i<2*HASHSIZE; i++) {
      EDGELIST *l,*next;
      for (l=p->edges[i]; l; l=next) {
          next = l->next;
          myfree(l);
        }
    }

  for (cubes=p->cubes; cubes; cubes=nextcubes) {
      nextcubes = cubes->next;
      for (i=0; i<8; i++) {
          myfree(cubes->cube.corners[i]);
        }
      myfree(cubes);
    }
  
  myfree(p->centers);
  myfree(p->corners);
  myfree(p->edges);
}


/* testface: given cube at lattice (i, j, k), and four corners of face,
 * if surface crosses face, compute other four corners of adjacent cube
 * and add new cube to cube stack */

static void
testface (i, j, k, old, face, c1, c2, c3, c4, p)
CUBE *old;
PROCESS *p;
int i, j, k, face, c1, c2, c3, c4;
{
    CUBE new;
    CUBES *oldcubes = p->cubes;
    CORNER *setcorner();
    int n, pos = old->corners[c1]->value > 0.0 ? 1 : 0;
    /* static int facebit[6] = {2, 2, 1, 1, 0, 0}; */
    /* int bit = facebit[face]; */

    /* test if no surface crossing, cube out of bounds, or already visited: */
    if ((old->corners[c2]->value > 0) == pos &&
	(old->corners[c3]->value > 0) == pos &&
	(old->corners[c4]->value > 0) == pos) return;
    if (abs(i) > p->bounds || abs(j) > p->bounds || abs(k) > p->bounds) {
        static int have_been_warned = 0;
        if (!have_been_warned) {
            fprintf(stderr,"WARNING: testface: cube out of bounds\n");
            have_been_warned = 1;
          }
        /* abort(); */
        return;
      }
    if (setcenter(p->centers, i, j, k)) return;

    /* create new cube: */
    new.i = i;
    new.j = j;
    new.k = k;
    /* CLJ: changed this to make memory management possible. */
/*     for (n = 0; n < 8; n++) new.corners[n] = NULL; */
/*     new.corners[FLIP(c1, bit)] = old->corners[c1]; */
/*     new.corners[FLIP(c2, bit)] = old->corners[c2]; */
/*     new.corners[FLIP(c3, bit)] = old->corners[c3]; */
/*     new.corners[FLIP(c4, bit)] = old->corners[c4]; */
/*     for (n = 0; n < 8; n++) */
/* 	if (new.corners[n] == NULL) */
/* 	    new.corners[n] = setcorner(p, i+BIT(n,2), j+BIT(n,1), k+BIT(n,0)); */
    for (n = 0; n < 8; n++)
        new.corners[n] = setcorner(p, i+BIT(n,2), j+BIT(n,1), k+BIT(n,0));

    /*add cube to top of stack: */
    p->cubes = (CUBES *) mycalloc(1, sizeof(CUBES));
    p->cubes->cube = new;
    p->cubes->next = oldcubes;
}


/* setcorner: return corner with the given lattice location
   set (and cache) its function value */

static CORNER *setcorner (p, i, j, k)
int i, j, k;
PROCESS *p;
{
    /* for speed, do corner value caching here */
    CORNER *c = (CORNER *) mycalloc(1, sizeof(CORNER));
    int index = HASH(i, j, k);
    CORNERLIST *l = p->corners[index];
    c->i = i; c->x = p->start.x+((double)i-.5)*p->size;
    c->j = j; c->y = p->start.y+((double)j-.5)*p->size;
    c->k = k; c->z = p->start.z+((double)k-.5)*p->size;
    for (; l != NULL; l = l->next)
	if (l->i == i && l->j == j && l->k == k) {
	    c->value = l->value;
	    return c;
	    }
    l = (CORNERLIST *) mycalloc(1, sizeof(CORNERLIST));
    l->i = i; l->j = j; l->k = k;
    l->value = c->value = p->function(c->x, c->y, c->z);
    if (c->value > 100.0 || c->value < -100.0) {
        fprintf(stderr,"suspicious\n");
        abort();
      }
    l->next = p->corners[index];
    p->corners[index] = l;
    return c;
}


/* find: search for point with value of given sign (0: neg, 1: pos) */

static TEST find (sign, p, x, y, z)
int sign;
PROCESS *p;
double x, y, z;
{
    int i;
    TEST test;
    double range = p->size;
    test.ok = 1;
    for (i = 0; i < 10000; i++) {
	test.p.x = x+range*(RAND()-0.5);
	test.p.y = y+range*(RAND()-0.5);
	test.p.z = z+range*(RAND()-0.5);
	test.value = p->function(test.p.x, test.p.y, test.p.z);
	if (sign == (test.value > 0.0)) return test;
	range = range*1.0005; /* slowly expand search outwards */
    }
    test.ok = 0;
    return test;
}


/**** Tetrahedral Polygonization ****/


/* dotet: triangulate the tetrahedron
 * b, c, d should appear clockwise when viewed from a
 * return 0 if client aborts, 1 otherwise */

static int dotet (cube, c1, c2, c3, c4, p)
CUBE *cube;
int c1, c2, c3, c4;
PROCESS *p;
{
    CORNER *a = cube->corners[c1];
    CORNER *b = cube->corners[c2];
    CORNER *c = cube->corners[c3];
    CORNER *d = cube->corners[c4];
    int index = 0, apos, bpos, cpos, dpos, e1=0, e2=0, e3=0, e4=0, e5=0, e6=0;
    if ((apos = (a->value > 0.0))) index += 8;
    if ((bpos = (b->value > 0.0))) index += 4;
    if ((cpos = (c->value > 0.0))) index += 2;
    if ((dpos = (d->value > 0.0))) index += 1;
    /* index is now 4-bit number representing one of the 16 possible cases */
    if (apos != bpos) e1 = vertid(a, b, p);
    if (apos != cpos) e2 = vertid(a, c, p);
    if (apos != dpos) e3 = vertid(a, d, p);
    if (bpos != cpos) e4 = vertid(b, c, p);
    if (bpos != dpos) e5 = vertid(b, d, p);
    if (cpos != dpos) e6 = vertid(c, d, p);
    /* 14 productive tetrahedral cases (0000 and 1111 do not yield polygons */
    switch (index) {
	case 1:	 return p->triproc(e5, e6, e3, p->vertices);
	case 2:	 return p->triproc(e2, e6, e4, p->vertices);
	case 3:	 return p->triproc(e3, e5, e4, p->vertices) &&
			p->triproc(e3, e4, e2, p->vertices);
	case 4:	 return p->triproc(e1, e4, e5, p->vertices);
	case 5:	 return p->triproc(e3, e1, e4, p->vertices) &&
			p->triproc(e3, e4, e6, p->vertices);
	case 6:	 return p->triproc(e1, e2, e6, p->vertices) &&
			p->triproc(e1, e6, e5, p->vertices);
	case 7:	 return p->triproc(e1, e2, e3, p->vertices);
	case 8:	 return p->triproc(e1, e3, e2, p->vertices);
	case 9:	 return p->triproc(e1, e5, e6, p->vertices) &&
			p->triproc(e1, e6, e2, p->vertices);
	case 10: return p->triproc(e1, e3, e6, p->vertices) &&
			p->triproc(e1, e6, e4, p->vertices);
	case 11: return p->triproc(e1, e5, e4, p->vertices);
	case 12: return p->triproc(e3, e2, e4, p->vertices) &&
			p->triproc(e3, e4, e5, p->vertices);
	case 13: return p->triproc(e6, e2, e4, p->vertices);
	case 14: return p->triproc(e5, e3, e6, p->vertices);
    }
    return 1;
}


/**** Cubical Polygonization (optional) ****/


#define LB	0  /* left bottom edge	*/
#define LT	1  /* left top edge	*/
#define LN	2  /* left near edge	*/
#define LF	3  /* left far edge	*/
#define RB	4  /* right bottom edge */
#define RT	5  /* right top edge	*/
#define RN	6  /* right near edge	*/
#define RF	7  /* right far edge	*/
#define BN	8  /* bottom near edge	*/
#define BF	9  /* bottom far edge	*/
#define TN	10 /* top near edge	*/
#define TF	11 /* top far edge	*/

static INTLISTS *cubetable[256];

/*			edge: LB, LT, LN, LF, RB, RT, RN, RF, BN, BF, TN, TF */
static int corner1[12]	   = {LBN,LTN,LBN,LBF,RBN,RTN,RBN,RBF,LBN,LBF,LTN,LTF};
static int corner2[12]	   = {LBF,LTF,LTN,LTF,RBF,RTF,RTN,RTF,RBN,RBF,RTN,RTF};
static int leftface[12]	   = {B,  L,  L,  F,  R,  T,  N,  R,  N,  B,  T,  F};
			     /* face on left when going corner1 to corner2 */
static int rightface[12]   = {L,  T,  N,  L,  B,  R,  R,  F,  B,  F,  N,  T};
			     /* face on right when going corner1 to corner2 */


/* docube: triangulate the cube directly, without decomposition */

static int docube (cube, p)
CUBE *cube;
PROCESS *p;
{
    INTLISTS *polys;
    int i, index = 0;
    for (i = 0; i < 8; i++) if (cube->corners[i]->value > 0.0) index += (1<next) {
	INTLIST *edges;
	int a = -1, b = -1, count = 0;
	for (edges = polys->list; edges; edges = edges->next) {
	    CORNER *c1 = cube->corners[corner1[edges->i]];
	    CORNER *c2 = cube->corners[corner2[edges->i]];
	    int c = vertid(c1, c2, p);
	    if (++count > 2 && ! p->triproc(a, b, c, p->vertices)) return 0;
	    if (count < 3) a = b;
	    b = c;
	}
    }
    return 1;
}


/* nextcwedge: return next clockwise edge from given edge around given face */

static int nextcwedge (edge, face)
int edge, face;
{
    switch (edge) {
	case LB: return (face == L)? LF : BN;
	case LT: return (face == L)? LN : TF;
	case LN: return (face == L)? LB : TN;
	case LF: return (face == L)? LT : BF;
	case RB: return (face == R)? RN : BF;
	case RT: return (face == R)? RF : TN;
	case RN: return (face == R)? RT : BN;
	case RF: return (face == R)? RB : TF;
	case BN: return (face == B)? RB : LN;
	case BF: return (face == B)? LB : RF;
	case TN: return (face == T)? LT : RN;
	case TF: return (face == T)? RT : LF;
    }

    return -1;
}


/* otherface: return face adjoining edge that is not the given face */

static int otherface (edge, face)
int edge, face;
{
    int other = leftface[edge];
    return face == other? rightface[edge] : other;
}


/* makecubetable: create the 256 entry table for cubical polygonization */

static void makecubetable ()
{
    int i, e, c, done[12], pos[8];
    memset(cubetable, 0, sizeof(cubetable));
    for (i = 0; i < 256; i++) {
	for (e = 0; e < 12; e++) done[e] = 0;
	for (c = 0; c < 8; c++) pos[c] = BIT(i, c);
	for (e = 0; e < 12; e++)
	    if (!done[e] && (pos[corner1[e]] != pos[corner2[e]])) {
		INTLIST *ints = 0;
		INTLISTS *lists = (INTLISTS *) mycalloc(1, sizeof(INTLISTS));
		int start = e, edge = e;
		/* get face that is to right of edge from pos to neg corner: */
		int face = pos[corner1[e]]? rightface[e] : leftface[e];
		while (1) {
		    edge = nextcwedge(edge, face);
		    done[edge] = 1;
		    if (pos[corner1[edge]] != pos[corner2[edge]]) {
			INTLIST *tmp = ints;
			ints = (INTLIST *) mycalloc(1, sizeof(INTLIST));
			ints->i = edge;
			ints->next = tmp; /* add edge to head of list */
			if (edge == start) break;
			face = otherface(edge, face);
		    }
		}
		lists->list = ints; /* add ints to head of table entry */
		lists->next = cubetable[i];
		cubetable[i] = lists;
	    }
    }
}

static void
free_cubetable()
{
  int i;
  for (i=0; i<256; i++) {
      INTLISTS *l,*nextl;
      for (l=cubetable[i]; l; l=nextl) {
          INTLIST *m, *nextm;
          for (m=l->list; m; m=nextm) {
              nextm = m->next;
              myfree(m);
            }
          nextl = l->next;
          myfree(l);
        }
    }
}

/**** Storage ****/

#undef CHECK_MALLOC

#ifdef CHECK_MALLOC
static char allocwarn[10000];
static char delwarn[10000];
#endif

/* mycalloc: return successful calloc or exit program */

typedef struct mallocdata {
    int lineno;
    char* ptr;
    size_t size;
    struct mallocdata* next;
} MALLOCDATA;

#ifdef CHECK_MALLOC
static MALLOCDATA *malloc_list;
static void add_mallocdata(char* ptr, int lineno, size_t size)
{
  MALLOCDATA * old = malloc_list;
  malloc_list = (MALLOCDATA*) malloc(sizeof(MALLOCDATA));
  malloc_list->next = old;
  malloc_list->ptr = ptr;
  malloc_list->size = size;
  malloc_list->lineno = lineno;
}

static size_t del_mallocdata(char* ptr,int lineno)
{
  MALLOCDATA *i, *ilast = 0;
  int size;
  for (i=malloc_list; i; ilast=i,i=i->next) {
      if (i->ptr == ptr) {
          if (ilast) {
              MALLOCDATA * tmp = i->next;
              ilast->next = i->next;
            }
          else {
              malloc_list = i->next;
            }
          size = i->size;
          free(i);
          return size;
        }
    }
  if (!delwarn[lineno]) {
      fprintf(stderr,"tried to delete unknown data at line %d\n",lineno);
      delwarn[lineno] = 1;
    }
  return 0;
}
#endif

static void clean_malloc()
{
#ifdef CHECK_MALLOC
  MALLOCDATA*i;
  int count=0;
  for (i=malloc_list; i; i=i->next) {
      if (!allocwarn[i->lineno]) {
          fprintf(stderr,"have memory allocated from line %d\n",i->lineno);
          allocwarn[i->lineno] = 1;
        }
      count++;
    }
  fprintf(stderr,"%d allocated pieces of memory remain\n",count);
#endif
}

static char *_mycalloc (nitems, nbytes, line)
int nitems, nbytes, line;
{
   char *ptr = calloc(nitems, nbytes);
#ifdef CHECK_MALLOC
   add_mallocdata(ptr,line,nitems*nbytes);
#endif
   if (ptr != NULL) return ptr;
   fprintf(stderr, "can't calloc %d bytes\n", nitems*nbytes);
   abort();
   return 0;
}

static void _myfree(ptr, lineno)
    void* ptr;
    int lineno;
{
#ifdef CHECK_MALLOC
  size_t size = del_mallocdata(ptr,lineno);
  char*tmp = ptr;
  for (int i=0; inext)
	if (l->i == i && l->j == j && l->k == k) return 1;
    new = (CENTERLIST *) mycalloc(1, sizeof(CENTERLIST));
    new->i = i; new->j = j; new->k = k; new->next = q;
    table[index] = new;
    return 0;
}


/* setedge: set vertex id for edge */

static void setedge (table, i1, j1, k1, i2, j2, k2, vid)
EDGELIST *table[];
int i1, j1, k1, i2, j2, k2, vid;
{
    unsigned int index;
    EDGELIST *new;
    if (i1>i2 || (i1==i2 && (j1>j2 || (j1==j2 && k1>k2)))) {
	int t=i1; i1=i2; i2=t; t=j1; j1=j2; j2=t; t=k1; k1=k2; k2=t;
    }
    index = HASH(i1, j1, k1) + HASH(i2, j2, k2);
    new = (EDGELIST *) mycalloc(1, sizeof(EDGELIST));
    new->i1 = i1; new->j1 = j1; new->k1 = k1;
    new->i2 = i2; new->j2 = j2; new->k2 = k2;
    new->vid = vid;
    new->next = table[index];
    table[index] = new;
}


/* getedge: return vertex id for edge; return -1 if not set */

static int getedge (table, i1, j1, k1, i2, j2, k2)
EDGELIST *table[];
int i1, j1, k1, i2, j2, k2;
{
    EDGELIST *q;
    if (i1>i2 || (i1==i2 && (j1>j2 || (j1==j2 && k1>k2)))) {
	int t=i1; i1=i2; i2=t; t=j1; j1=j2; j2=t; t=k1; k1=k2; k2=t;
    };
    q = table[HASH(i1, j1, k1)+HASH(i2, j2, k2)];
    for (; q != NULL; q = q->next)
	if (q->i1 == i1 && q->j1 == j1 && q->k1 == k1 &&
	    q->i2 == i2 && q->j2 == j2 && q->k2 == k2)
	    return q->vid;
    return -1;
}


/**** Vertices ****/


/* vertid: return index for vertex on edge:
 * c1->value and c2->value are presumed of different sign
 * return saved index if any; else compute vertex and save */

static int vertid (c1, c2, p)
CORNER *c1, *c2;
PROCESS *p;
{
    VERTEX v;
    POINT a, b;
    int vid = getedge(p->edges, c1->i, c1->j, c1->k, c2->i, c2->j, c2->k);
    if (vid != -1) return vid;			     /* previously computed */
    a.x = c1->x; a.y = c1->y; a.z = c1->z;
    b.x = c2->x; b.y = c2->y; b.z = c2->z;
    converge(&a, &b, c1->value, p->function, &v.position); /* position */
    vnormal(&v.position, p, &v.normal);			   /* normal */
    addtovertices(&p->vertices, v);			   /* save vertex */
    vid = p->vertices.count-1;
    setedge(p->edges, c1->i, c1->j, c1->k, c2->i, c2->j, c2->k, vid);
    return vid;
}


/* addtovertices: add v to sequence of vertices */

static void addtovertices (vertices, v)
VERTICES *vertices;
VERTEX v;
{
    if (vertices->count == vertices->max) {
	int i;
	VERTEX *new;
	vertices->max = vertices->count == 0 ? 10 : 2*vertices->count;
	new = (VERTEX *) mycalloc(vertices->max, sizeof(VERTEX));
	for (i = 0; i < vertices->count; i++) new[i] = vertices->ptr[i];
	if (vertices->ptr != NULL) myfree(vertices->ptr);
	vertices->ptr = new;
    }
    vertices->ptr[vertices->count++] = v;
}


/* vnormal: compute unit length surface normal at point */

static void vnormal (point, p, v)
POINT *point, *v;
PROCESS *p;
{
    double f = p->function(point->x, point->y, point->z);
    v->x = p->function(point->x+p->delta, point->y, point->z)-f;
    v->y = p->function(point->x, point->y+p->delta, point->z)-f;
    v->z = p->function(point->x, point->y, point->z+p->delta)-f;
    f = sqrt(v->x*v->x + v->y*v->y + v->z*v->z);
    if (f != 0.0) {v->x /= f; v->y /= f; v->z /= f;}
}


/* converge: from two points of differing sign, converge to zero crossing */

static void converge (p1, p2, v, function, p)
double v;
double (*function)();
POINT *p1, *p2, *p;
{
    int i = 0;
    POINT pos, neg;
    if (v < 0) {
	pos.x = p2->x; pos.y = p2->y; pos.z = p2->z;
	neg.x = p1->x; neg.y = p1->y; neg.z = p1->z;
    }
    else {
	pos.x = p1->x; pos.y = p1->y; pos.z = p1->z;
	neg.x = p2->x; neg.y = p2->y; neg.z = p2->z;
    }
    while (1) {
	p->x = 0.5*(pos.x + neg.x);
	p->y = 0.5*(pos.y + neg.y);
	p->z = 0.5*(pos.z + neg.z);
	if (i++ == RES) return;
	if ((function(p->x, p->y, p->z)) > 0.0)
	     {pos.x = p->x; pos.y = p->y; pos.z = p->z;}
	else {neg.x = p->x; neg.y = p->y; neg.z = p->z;}
    }
}
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/isosurf/edge.cc�������������������������������������������������������������0000644�0013352�0000144�00000010536�07551331322�017233� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// edge.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 

using namespace std;
using namespace sc;

/////////////////////////////////////////////////////////////////////////
// Edge

Edge::Edge(const Ref &p1,
     const Ref &p2,
     const Ref &p3)
{
  _order = 2;
  _vertices = new Ref[3];
  _vertices[0]=p1; _vertices[1]=p2; _vertices[2]=p3;
}

Edge::Edge(const Ref &p1,
     const Ref &p2,
     const Ref &p3,
     const Ref &p4)
{
  _order = 3;
  _vertices = new Ref[4];
  _vertices[0]=p1; _vertices[1]=p2; _vertices[2]=p3; _vertices[3]=p4;
}

Edge::~Edge()
{
  delete[] _vertices;
}

double Edge::straight_length()
{
  SCVector3 BA = vertex(1)->point() - vertex(0)->point();
  return BA.norm();
}

void Edge::add_vertices(std::set >&set)
{
  set.insert(_vertices[0]);
  set.insert(_vertices[_order]);
}

void
Edge::set_order(int order, const Ref&vol,double isovalue)
{
  Ref *newvertices = new Ref[order+1];
  newvertices[0] = vertex(0);
  newvertices[order] = vertex(1);
  delete[] _vertices;
  _vertices = newvertices;
  _order = order;

  SCVector3 pv[2];
  SCVector3 norm[2];

  int i;
  for (i=0; i<2; i++) {
      pv[i] = vertex(i)->point();
      norm[i] = vertex(i)->normal();
    }

  for (i=1; i<_order; i++) {
      double I = (1.0*i)/order;
      double J = (1.0*(_order - i))/order;
      SCVector3 interpv = I * pv[0] + J * pv[1];
      SCVector3 start(interpv);
      SCVector3 interpnorm = I * norm[0] + J * norm[1];
      SCVector3 newpoint;
      vol->solve(start,interpnorm,isovalue,newpoint);
      vol->set_x(newpoint);
      if (vol->gradient_implemented()) {
          vol->get_gradient(interpnorm);
        }
      interpnorm.normalize();
      _vertices[i] = new Vertex(newpoint,interpnorm);
    }

}

int
Edge::interpolate(double r, SCVector3&point, SCVector3&norm)
{
  int i;
  double s = 1.0 - r;
  double rcoef[Triangle::max_order+1];
  double scoef[Triangle::max_order+1];
  double spacing = 1.0/_order;
  rcoef[0] = 1.0;
  scoef[0] = 1.0;
  for (i=1; i<=_order; i++) {
      rcoef[i] = rcoef[i-1]*(r-(i-1)*spacing)/(i*spacing);
      scoef[i] = scoef[i-1]*(s-(i-1)*spacing)/(i*spacing);
    }
  int has_norm = 1;
  for (i=0; i<=_order; i++) {
      if ((has_norm = (has_norm && _vertices[i]->has_normal()))) break;
    }
  point = 0.0;
  norm = 0.0;
  for (i=0; i<=_order; i++) {
      int j=_order-i;
      double coef = rcoef[i]*scoef[j];
      point += coef * _vertices[i]->point();
      if (has_norm) norm += coef * _vertices[i]->normal();
    }
  if (has_norm) norm.normalize();
  return has_norm;
}

int
Edge::interpolate(double r, SCVector3&point, SCVector3&norm,
                  const Ref &vol, double isovalue)
{
  // first guess
  int has_norm = interpolate(r,point,norm);

  if (!has_norm) {
      ExEnv::errn() << "Edge::interpolate with volume requires norm"
           << endl;
      abort();
    }

  // refine guess
  SCVector3 newpoint;
  vol->solve(point,norm,isovalue,newpoint);
  // compute the true normal
  vol->set_x(newpoint);
  if (vol->gradient_implemented()) {
      vol->get_gradient(norm);
      norm.normalize();
    }

  return has_norm || vol->gradient_implemented();
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/isosurf/edge.h��������������������������������������������������������������0000644�0013352�0000144�00000005014�07551331322�017070� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// edge.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _math_isosurf_edge_h
#define _math_isosurf_edge_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

#include 

namespace sc {

class Edge: public RefCount {
  private:
    int _order;
    Ref *_vertices; // nvertices = _order + 1
  public:
    Edge(const Ref &p1,
         const Ref &p2)
    {
      _order = 1;
      _vertices = new Ref[2];
      _vertices[0]=p1; _vertices[1]=p2;
    }
    Edge(const Ref &p1,
         const Ref &p2,
         const Ref &p3);
    Edge(const Ref &p1,
         const Ref &p2,
         const Ref &p3,
         const Ref &p4);
    ~Edge();
    int order() const { return _order; }
    double straight_length();
    // return the endpoints
    Ref vertex(int i) const
    {
      return i?_vertices[_order]:_vertices[0];
    }
    // returns endpoints or interior vertex 0 <= i <= order
    Ref interior_vertex(int i) const
    {
      return _vertices[i];
    }
    // add the endpoints to the set
    void add_vertices(std::set >&);
    void set_order(int order, const Ref&vol,double isovalue);
    // find the position of a point on the edge
    int interpolate(double location, SCVector3&point, SCVector3&norm);
    // find the true position of a point using the isosurface
    int interpolate(double location, SCVector3&point, SCVector3&norm,
                     const Ref &vol, double isovalue);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/isosurf/implicit.h����������������������������������������������������������0000644�0013352�0000144�00000001530�10161342723�017773� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������
#ifndef _math_isosurf_implicit_h
#define _math_isosurf_implicit_h

typedef struct point {		   /* a three-dimensional point */
    double x, y, z;		   /* its coordinates */
} POINT;

typedef struct vertex {		   /* surface vertex */
    POINT position, normal;	   /* position and surface normal */
} VERTEX;

typedef struct vertices {	   /* list of vertices in polygonization */
    int count, max;		   /* # vertices, max # allowed */
    VERTEX *ptr;		   /* dynamically allocated */
} VERTICES;

#define TET	0  /* use tetrahedral decomposition */
#define NOTET	1  /* no tetrahedral decomposition  */

extern "C" {
    char * polygonize(double(*function)(double,double,double),
                      double size, int bounds,
                      double x, double y, double z,
                      int(*triproc)(int,int,int,VERTICES), int mode);
}

#endif
������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/isosurf/isosurf.cc����������������������������������������������������������0000644�0013352�0000144�00000017067�10161342723�020025� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// isosurf.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 
#include 
#include 

using namespace std;
using namespace sc;

// This static datum is used to interface to the implicit.c routine
// provided in Graphics Gems IV.
ImplicitSurfacePolygonizer* ImplicitSurfacePolygonizer::current = 0;

// These functions are used to interface to the implicit.c routine provided
// in Graphics Gems IV.
extern "C" int
ImplicitSurfacePolygonizer_add_triangle_to_current(int i1, int i2, int i3,
                                                   VERTICES v)
{
  return ImplicitSurfacePolygonizer::add_triangle_to_current(i1, i2, i3, v);
}

extern "C" double
ImplicitSurfacePolygonizer_value_of_current(double x,double y,double z)
{
  return ImplicitSurfacePolygonizer::value_of_current(x,y,z);
}

////////////////////////////////////////////////////////////////////////////
// IsosurfaceGen members

IsosurfaceGen::IsosurfaceGen():
  _resolution(0.25)
{
}

IsosurfaceGen::~IsosurfaceGen()
{
}

void
IsosurfaceGen::set_resolution(double r)
{
  _resolution = r;
}

////////////////////////////////////////////////////////////////////////////
// ImplicitSurfacePolygonizer members

ImplicitSurfacePolygonizer::ImplicitSurfacePolygonizer(const Ref&vol):
  _volume(vol)
  ,_tmp_vertices(0)
{
}

ImplicitSurfacePolygonizer::~ImplicitSurfacePolygonizer()
{
}

static SCVector3 current_x;
void
ImplicitSurfacePolygonizer::isosurface(double value,
                                       TriangulatedSurface& surf)
{
  surf.clear();

  // Find the bounding box.
  SCVector3 p0;
  SCVector3 p1;
  _volume->boundingbox(value - 0.001, value + 0.001, p0, p1);
  SCVector3 diag = p1 - p0;
  SCVector3 midpoint = 0.5*diag + p0;
  double biggest_width = diag.maxabs();
  int bounds = (int)(0.5*biggest_width/_resolution) + 2;

  // polygonize will find a starting point and do bounds checking
  // from that point.  To make sure the bounding box is big enough
  // its size must be doubled.  Since polygonization is implicit
  // there is no performance penalty.
  bounds *= 2;

  // Initialize the static pointer to this, so the C polygonizer can find us.
  current = this;
  _surf = &surf;
  _value = value;
  // Find the polygons.
  char *msg = polygonize(ImplicitSurfacePolygonizer_value_of_current, _resolution, bounds,
                         midpoint[0], midpoint[1], midpoint[2],
                         ImplicitSurfacePolygonizer_add_triangle_to_current,
                         NOTET);
  current = 0;
  _surf = 0;
  if (msg) {
      ExEnv::errn() << "ImplicitSurfacePolygonizer::isosurface: failed: "
           << msg << endl;
      abort();
    }

  // Clean up temporaries.
  _tmp_vertices.clear();

  ExEnv::out0() << "about to complete the surface" << endl;

  // finish the surface
  surf.complete_surface();

  ExEnv::out0() << "completed the surface" << endl;
  ExEnv::out0() << "flat area = " << surf.flat_area() << endl;
  ExEnv::out0() << "  ntri = " << setw(10) << surf.ntriangle()
       << " bytes = "
       << setw(10) << surf.ntriangle() * sizeof(Triangle)
       << endl;
  ExEnv::out0() << "  nedg = " << setw(10) << surf.nedge()
       << " bytes = "
       << setw(10) << surf.nedge() * sizeof(Edge)
       << endl;
  ExEnv::out0() << "  nver = " << setw(10) << surf.nvertex()
       << " bytes = "
       << setw(10) << surf.nvertex() * sizeof(Vertex)
       << endl;

  // compute normals if they weren't computed from the gradients
  if (!_volume->gradient_implemented()) {
      int i,j;
      // compute the normals as the average of the normals of
      // all the connected triangles
      for (i=0; i t = surf.triangle(i);
          SCVector3 tmp;
          SCVector3 BA = t->vertex(1)->point() - t->vertex(0)->point();
          SCVector3 CA = t->vertex(2)->point() - t->vertex(0)->point();
          SCVector3 N = BA.cross(CA);
          double n = N.norm();
          if (n < 1.0e-8) {
              tmp = 0.0;
            }
          else {
              n = 1.0/n;
              for (int j=0; j<3; j++) {
                  tmp[j] = - N[j]*n;
                }
            }
          for (j=0; j<3; j++) {
              int iv = surf.vertex_index(t->vertex(j));
              if (iv>=0) {
                  Ref v = surf.vertex(iv);
                  if (v->has_normal()) {
                      tmp += v->normal();
                    }
                  tmp.normalize();
                  v->set_normal(tmp);
                }
            }
        }
      // normalize all the normals
      for (i=0; i v = surf.vertex(i);
          if (v->has_normal()) {
              SCVector3 n = v->normal();
              n.normalize();
              v->set_normal(n);
            }
          else {
              ExEnv::outn() << "ERROR: isosurf has a vertex without a triangle" << endl;
              abort();
            }
        }
    }
}

double
ImplicitSurfacePolygonizer::value_of_current(double x,double y,double z)
{
  current_x[0] = x; current_x[1] = y; current_x[2] = z;
  current->_volume->set_x(current_x);
  return current->_volume->value() - current->_value;
}

int
ImplicitSurfacePolygonizer::add_triangle_to_current(int i1, int i2, int i3,
                                                    VERTICES v)
{
  int oldlength = current->_tmp_vertices.size();
  current->_tmp_vertices.resize(v.count);
  for (int i=oldlength; i_volume->set_x(newpoint);
      SCVector3 normal;
      if (current->_volume->gradient_implemented()) {
          current->_volume->get_gradient(normal);
          normal.normalize();
          current->_tmp_vertices[i] = new Vertex(newpoint, normal);
        }
      else {
          current->_tmp_vertices[i] = new Vertex(newpoint);
        }
    }

  Ref v1 = current->_tmp_vertices[i1];
  Ref v2 = current->_tmp_vertices[i2];
  Ref v3 = current->_tmp_vertices[i3];
  
  static int tricnt = 0;
  if (++tricnt%100 == 0) {
      ExEnv::out0() << "adding triangle " << tricnt << endl;
      ExEnv::out0() << "  ntri = " << setw(10) << current->_surf->ntriangle()
           << " bytes = "
           << setw(10) << current->_surf->ntriangle() * sizeof(Triangle)
           << endl;
    }
  current->_surf->add_triangle(v1,v2,v3);

  return 1;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/isosurf/isosurf.h�����������������������������������������������������������0000644�0013352�0000144�00000004571�10161342723�017663� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// isosurf.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _math_isosurf_isosurf_h
#define _math_isosurf_isosurf_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

#include 

namespace sc {

class IsosurfaceGen {
  protected:
    double _resolution;
  public:
    IsosurfaceGen();
    virtual ~IsosurfaceGen();
    virtual void isosurface(double value,
                            TriangulatedSurface& surf) = 0;
    virtual void set_resolution(double);
};

class ImplicitSurfacePolygonizer: public IsosurfaceGen {
    // These static data and members are used to interface to the
    // implicit.c routine provided in Graphics Gems IV.
    static ImplicitSurfacePolygonizer* current;
    // The following should not really be used publically.
    // they are public to permit access through internal
    // C-language functions.
  public:
    /// For internal use only.
    static int add_triangle_to_current(int,int,int,VERTICES);
    /// For internal use only.
    static double value_of_current(double x, double y, double z);
  protected:
    Ref _volume;

    std::vector >  _tmp_vertices;

    TriangulatedSurface* _surf;
    double _value;
  public:
    ImplicitSurfacePolygonizer(const Ref&);
    virtual ~ImplicitSurfacePolygonizer();
    virtual void isosurface(double value,
                            TriangulatedSurface& surf);
};  

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
���������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/isosurf/isotest.cc����������������������������������������������������������0000644�0013352�0000144�00000006116�07452522325�020025� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// isotest.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

extern "C" {
#include 
#ifdef SGI
#include 
#endif // SGI
}

#include 
#include 

#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

// Force linkages:
#ifndef __PIC__
static ForceLink fl0;
static ForceLink fl1;
#endif

main(int argc,char** argv)
{
  ieee_trap_errors();

  // The first argument is the input filename.  If it doesn't
  // exist or is a '.', then the default ioput file is used.
  const char *defaultinput = SRCDIR "/isotest.in";
  const char *input;
  if (argc == 1 || !strcmp(argv[1], ".")) input = defaultinput;
  else input = argv[1];

  const char *keyword = (argc > 2)? argv[2] : "surf";

  // open keyval input
  Ref rpkv(new ParsedKeyVal(input));

  Ref surf;
  surf << rpkv->describedclassvalue(keyword);

  cout << scprintf("surf->flat_area() = %f\n", surf->flat_area());
  cout << scprintf("surf->flat_volume() = %f\n", surf->flat_volume());

  cout << scprintf("surf->area() = %f\n", surf->area());
  cout << scprintf("surf->volume() = %f\n", surf->volume());

  for (int order=1; order<4; order++) { 
      cout << scprintf("order = %d", order) << endl;
      int nir = 4;
      for (int ir=0; ir coef = new TriInterpCoef(key);
          for (int i=0; i<=order; i++) {
              for (int j=0; j+i<=order; j++) {
                  int k = order - i - j;
                  cout << scprintf("    coef(%d,%d,%d) = %12.8f",
                                   i,j,k,coef->coef(i,j,k))
                       << endl;
                }
            }
        }
    }

  return 0;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/isosurf/isotest.in����������������������������������������������������������0000644�0013352�0000144�00000001001�07333615142�020030� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������% Emacs should use -*- KeyVal -*- mode.

surf: (
    % TriangulatedSurface
    verbose = yes
    debug = no
    integrator: (
         n = 7
      )
    % TriangulatedImplicitSurface
    volume: (
        origin = [ 0.0 0.0 0.0 ]
        radius = 1.0
      )
    resolution = 0.25
    remove_short_edges = yes
    remove_slender_triangles = yes
    short_edge_factor = 0.4
    slender_triangle_factor = 0.2
    order = 3
    initialize = yes
  )
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/isosurf/shape.cc������������������������������������������������������������0000644�0013352�0000144�00000100211�10161342723�017413� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// shape.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 

#include 
#include 
#include 

using namespace std;
using namespace sc;

static const double shape_infinity = 1.0e23;

// given a vector X find which of the points in the vector of
// vectors, A, is closest to it and return the distance
static double
closest_distance(SCVector3& X,SCVector3*A,int n,SCVector3*grad)
{
  SCVector3 T = X-A[0];
  double min = T.dot(T);
  int imin = 0;
  for (int i=1; i& keyval):
  Volume(keyval)
{
}

Shape::~Shape()
{
}

void
Shape::compute()
{
  SCVector3 r;
  get_x(r);
  if (gradient_needed()) {
      if (!gradient_implemented()) {
          ExEnv::errn() << "Shape::compute: gradient not implemented" << endl;
          abort();
        }
      SCVector3 v;
      set_value(distance_to_surface(r,&v));
      set_actual_value_accuracy(desired_value_accuracy());
      set_gradient(v);
      set_actual_gradient_accuracy(desired_gradient_accuracy());
    }
  else if (value_needed()) {
      set_value(distance_to_surface(r));
      set_actual_value_accuracy(desired_value_accuracy());
    }
  if (hessian_needed()) {
      ExEnv::errn() << "Shape::compute(): can't do hessian yet" << endl;
      abort();
    }
}

int
Shape::is_outside(const SCVector3&r) const
{
  if (distance_to_surface(r)>0.0) return 1;
  return 0;
}

// Shape overrides volume's interpolate so it always gets points on
// the outside of the shape are always returned.

// interpolate using the bisection algorithm
void
Shape::interpolate(const SCVector3& A,
                   const SCVector3& B,
                   double val,
                   SCVector3& result)
{
  if (val < 0.0) {
      failure("Shape::interpolate(): val is < 0.0");
    }

  set_x(A);
  double value0 = value() - val;

  set_x(B);
  double value1 = value() - val;

  if (value0*value1 > 0.0) {
      failure("Shape::interpolate(): values at endpoints don't bracket val");
    }
  else if (value0 == 0.0) {
      result = A;
      return;
    }
  else if (value1 == 0.0) {
      result = B;
      return;
    }

  SCVector3 BA = B - A;

  double length = BA.norm();
  int niter = (int) (log(length/interpolation_accuracy())/M_LN2);

  double f0 = 0.0;
  double f1 = 1.0;
  double fnext = 0.5;

  SCVector3 X = A + fnext*BA;
  set_x(X);
  double valuenext = value() - val;

  do {
      for (int i=0; i, 0);

SphereShape::SphereShape(const SCVector3&o,double r):
  _origin(o),
  _radius(r)
{
}

SphereShape::SphereShape(const SphereShape&s):
  _origin(s._origin),
  _radius(s._radius)
{
}

SphereShape::SphereShape(const Ref& keyval):
  _origin(new PrefixKeyVal(keyval,"origin")),
  _radius(keyval->doublevalue("radius"))
{
}

SphereShape::~SphereShape()
{
}

double
SphereShape::distance_to_surface(const SCVector3&p,SCVector3*grad) const
{
  int i;
  double r2 = 0.0;
  for (i=0; i<3; i++) {
      double tmp = p[i] - _origin[i];
      r2 += tmp*tmp;
    }
  double r = sqrt(r2);
  double d = r - _radius;
  if (grad) {
      SCVector3 pv(p);
      SCVector3 o(_origin);
      SCVector3 unit = pv - o;
      unit.normalize();
      for (i=0; i<3; i++) grad->elem(i) = unit[i];
    }
  return d;
}

void SphereShape::print(ostream&o) const
{
  o << indent
    << scprintf("SphereShape: r = %8.4f o = (%8.4f %8.4f %8.4f)",
                radius(),origin()[0],origin()[1],origin()[2])
    << endl;
}

void
SphereShape::boundingbox(double valuemin, double valuemax,
                         SCVector3& p1,
                         SCVector3& p2)
{
  if (valuemax < 0.0) valuemax = 0.0;

  int i;
  for (i=0; i<3; i++) {
      p1[i] = _origin[i] - _radius - valuemax;
      p2[i] = _origin[i] + _radius + valuemax;
    }
}

int
SphereShape::gradient_implemented() const
{
  return 1;
}

////////////////////////////////////////////////////////////////////////
// UncappedTorusHoleShape

static ClassDesc UncappedTorusHoleShape_cd(
  typeid(UncappedTorusHoleShape),"UncappedTorusHoleShape",1,"public Shape",
  0, 0, 0);

UncappedTorusHoleShape::UncappedTorusHoleShape(double r,
                               const SphereShape& s1,
                               const SphereShape& s2):
_s1(s1),
_s2(s2),
_r(r)
{
}

UncappedTorusHoleShape*
UncappedTorusHoleShape::newUncappedTorusHoleShape(double r,
                                                  const SphereShape&s1,
                                                  const SphereShape&s2)
{
  // if the probe sphere fits between the two spheres, then there
  // is no need to include this shape
  SCVector3 A(s1.origin());
  SCVector3 B(s2.origin());
  SCVector3 BA = B - A;
  if (2.0*r <  BA.norm() - s1.radius() - s2.radius()) return 0;

  // check to see if the surface is reentrant
  double rrs1 = r+s1.radius();
  double rrs2 = r+s2.radius();
  SCVector3 R12 = ((SCVector3)s1.origin()) - ((SCVector3)s2.origin());
  double r12 = sqrt(R12.dot(R12));
  if (sqrt(rrs1*rrs1-r*r) + sqrt(rrs2*rrs2-r*r) < r12)
    return new ReentrantUncappedTorusHoleShape(r,s1,s2);

  // otherwise create an ordinary torus hole
  return new NonreentrantUncappedTorusHoleShape(r,s1,s2);
}

// Given a node, finds a sphere in the plane of n and the centers
// of _s1 and _s2 that touches the UncappedTorusHole.  There are two
// candidates, the one closest to n is chosen.
void
UncappedTorusHoleShape::in_plane_sphere(
    const SCVector3& n,
    SCVector3& P) const
{
  // the center of the sphere is given by the vector equation
  // P = A + a R(AB) + b U(perp),
  // where
  // A is the center of _s1
  // B is the center of _s2
  // R(AB) is the vector from A to B, R(AB) = B - A
  // U(perp) is a unit vect perp to R(AB) and lies in the plane of n, A, and B
  // The unknown scalars, a and b are given by solving the following
  // equations:
  // | P - A | = r(A) + _r, and
  // | P - B | = r(B) + _r,
  // which give
  // | a R(AB) + b U(perp) | = r(A) + _r, and
  // | (a-1) R(AB) + b U(perp) | = r(B) + _r.
  // These further simplify to
  // a^2 r(AB)^2 + b^2 = (r(A)+_r)^2, and
  // (a-1)^2 r(AB)^2 + b^2 = (r(B)+_r)^2.
  // Thus,
  // a = (((r(A)+_r)^2 - (r(B)+_r)^2 )/(2 r(AB)^2)) + 1/2
  // b^2 = (r(A)+r)^2 - a^2 r(AB)^2

  SCVector3 A = _s1.origin();
  SCVector3 B = _s2.origin();
  SCVector3 N = n;
  SCVector3 R_AB = B - A;
  SCVector3 R_AN = N - A;

  // vector projection of R_AN onto R_AB
  SCVector3 P_AN_AB = R_AB * (R_AN.dot(R_AB)/R_AB.dot(R_AB));
  // the perpendicular vector
  SCVector3 U_perp = R_AN - P_AN_AB;

  // if |U| is tiny, then any vector perp to AB will do
  double u = U_perp.dot(U_perp);
  if (u<1.0e-23) {
      SCVector3 vtry = R_AB;
      vtry[0] += 1.0;
      vtry = vtry - R_AB * (vtry.dot(R_AB)/R_AB.dot(R_AB));
      if (vtry.dot(vtry) < 1.0e-23) {
          vtry = R_AB;
          vtry[1] += 1.0;
          vtry = vtry - R_AB * (vtry.dot(R_AB)/R_AB.dot(R_AB));
        }
      U_perp = vtry;
    }

  U_perp.normalize();
  //ExEnv::outn() << "A: "; A.print();
  //ExEnv::outn() << "U_perp: "; U_perp.print();
  //ExEnv::outn() << "R_AB: "; R_AB.print();

  double r_AB = sqrt(R_AB.dot(R_AB));
  double r_A = _s1.radius();
  double r_B = _s2.radius();

  double r_Ar = r_A + _r;
  double r_Br = r_B + _r;
  double a = ((r_Ar*r_Ar - r_Br*r_Br)/(2.0*r_AB*r_AB)) + 0.5;
  double b = sqrt(r_Ar*r_Ar - a*a*r_AB*r_AB);

  //ExEnv::outn() << scprintf("r_Ar = %f, r_AB = %f\n",r_Ar,r_AB);
  //ExEnv::outn() << scprintf("a = %f, b = %f\n",a,b);

  P = A + a * R_AB + b * U_perp;
  //ExEnv::outn() << "a*R_AB: "; (a*R_AB).print();
  //ExEnv::outn() << "b*U_perp: "; (b*U_perp).print();
}

void
UncappedTorusHoleShape::print(ostream&o) const
{
  o << indent << "UncappedTorusHoleShape:" << endl;
  o << incindent;
  o << indent << "r = " << _r << endl;
  o << indent << "s1 = ";
  o << incindent << skipnextindent;
  _s1.print(o);
  o << decindent;
  o << indent << "s2 = ";
  o << incindent << skipnextindent;
  _s2.print(o);
  o << decindent;
  o << decindent;
}

void
UncappedTorusHoleShape::boundingbox(double valuemin, double valuemax,
                                    SCVector3& p1,
                                    SCVector3& p2)
{
  SCVector3 p11;
  SCVector3 p12;
  SCVector3 p21;
  SCVector3 p22;

  _s1.boundingbox(valuemin,valuemax,p11,p12);
  _s2.boundingbox(valuemin,valuemax,p21,p22);

  int i;
  for (i=0; i<3; i++) {
      if (p11[i] < p21[i]) p1[i] = p11[i];
      else p1[i] = p21[i];
      if (p12[i] > p22[i]) p2[i] = p12[i];
      else p2[i] = p22[i];
    }
}

int
UncappedTorusHoleShape::gradient_implemented() const
{
  return 1;
}

/////////////////////////////////////////////////////////////////////
// is in triangle

static int
is_in_unbounded_triangle(const SCVector3&XP,const SCVector3&AP,const SCVector3&BP)
{
  SCVector3 axis = BP.cross(AP);

  SCVector3 BP_perp = BP; BP_perp.rotate(M_PI_2,axis);
  double u = BP_perp.dot(XP)/BP_perp.dot(AP);
  if (u<0.0) return 0;

  SCVector3 AP_perp = AP; AP_perp.rotate(M_PI_2,axis);
  double w = AP_perp.dot(XP)/AP_perp.dot(BP);
  if (w<0.0) return 0;

  return 1;
}

/////////////////////////////////////////////////////////////////////
// ReentrantUncappedTorusHoleShape

static ClassDesc ReentrantUncappedTorusHoleShape_cd(
  typeid(ReentrantUncappedTorusHoleShape),"ReentrantUncappedTorusHoleShape",1,"public UncappedTorusHoleShape",
  0, 0, 0);

ReentrantUncappedTorusHoleShape::ReentrantUncappedTorusHoleShape(double r,
                                                 const SphereShape& s1,
                                                 const SphereShape& s2):
  UncappedTorusHoleShape(r,s1,s2)
{
  rAP = r + s1.radius();
  rBP = r + s2.radius();
  BA = B() - A();

  // Find the points at the ends of the two cone-like objects, I[0] and I[1].
  // they are given by:
  //   I = z BA, where BA = B-A and I is actually IA = I - A
  //   r^2 = PI.PI, where PI = PA-I and P is the center of a probe sphere
  // this gives
  //  z^2 BA.BA - 2z PA.BA + PA.PA - r^2 = 0

  SCVector3 arbitrary; 
  arbitrary[0] = arbitrary[1] = arbitrary[2] = 0.0;
  SCVector3 P;
  in_plane_sphere(arbitrary,P);
  SCVector3 PA = P - A();

  double a = BA.dot(BA);
  double minus_b = 2.0 * PA.dot(BA);
  double c = PA.dot(PA) - r*r;
  double b2m4ac = minus_b*minus_b - 4*a*c;
  double sb2m4ac;
  if (b2m4ac >= 0.0) {
      sb2m4ac = sqrt(b2m4ac);
    }
  else if (b2m4ac > -1.0e-10) {
      sb2m4ac = 0.0;
    }
  else {
      ExEnv::errn() << "ReentrantUncappedTorusHoleShape:: imaginary point" << endl;
      abort();
    }
  double zA = (minus_b - sb2m4ac)/(2.0*a);
  double zB = (minus_b + sb2m4ac)/(2.0*a);
  I[0] = BA * zA + A();
  I[1] = BA * zB + A();
}
ReentrantUncappedTorusHoleShape::~ReentrantUncappedTorusHoleShape()
{
}
int
ReentrantUncappedTorusHoleShape::
  is_outside(const SCVector3&X) const
{
  SCVector3 Xv(X);

  SCVector3 P;
  in_plane_sphere(X,P);
  SCVector3 XP = Xv - P;
  double rXP = XP.norm();
  if (rXP > rAP || rXP > rBP) return 1;

  SCVector3 AP = A() - P;
  SCVector3 BP = B() - P;

  if (!is_in_unbounded_triangle(XP,AP,BP)) return 1;

  if (rXP < radius()) {
      return 1;
    }

  return 0;
}
double
ReentrantUncappedTorusHoleShape::
  distance_to_surface(const SCVector3&X,SCVector3*grad) const
{
  SCVector3 Xv(X);

  SCVector3 P;
  in_plane_sphere(X,P);
  SCVector3 XP = Xv - P;
  double rXP = XP.norm();
  if (rXP > rAP || rXP > rBP) return shape_infinity;

  SCVector3 AP = A() - P;
  SCVector3 BP = B() - P;

  if (!is_in_unbounded_triangle(XP,AP,BP)) return shape_infinity;

  SCVector3 I1P = I[0] - P;
  SCVector3 I2P = I[1] - P;

  if (!is_in_unbounded_triangle(XP,I1P,I2P)) {
      if (rXP < radius()) {
          if (grad) {
              SCVector3 unit(XP);
              unit.normalize();
              *grad = unit;
            }
          return radius() - rXP;
        }
      else return -1.0;
    }

  return closest_distance(Xv,(SCVector3*)I,2,grad);
}

int
ReentrantUncappedTorusHoleShape::gradient_implemented() const
{
  return 1;
}

/////////////////////////////////////////////////////////////////////
// NonreentrantUncappedTorusHoleShape

static ClassDesc NonreentrantUncappedTorusHoleShape_cd(
  typeid(NonreentrantUncappedTorusHoleShape),"NonreentrantUncappedTorusHoleShape",1,"public UncappedTorusHoleShape",
  0, 0, 0);

NonreentrantUncappedTorusHoleShape::
  NonreentrantUncappedTorusHoleShape(double r,
                                     const SphereShape& s1,
                                     const SphereShape& s2):
  UncappedTorusHoleShape(r,s1,s2)
{
  rAP = r + s1.radius();
  rBP = r + s2.radius();
  BA = B() - A();
}
NonreentrantUncappedTorusHoleShape::~NonreentrantUncappedTorusHoleShape()
{
}
double NonreentrantUncappedTorusHoleShape::
  distance_to_surface(const SCVector3&X,SCVector3* grad) const
{
  SCVector3 Xv(X);

  SCVector3 P;
  in_plane_sphere(X,P);
  SCVector3 PX = P - Xv;
  double rPX = PX.norm();
  if (rPX > rAP || rPX > rBP) return shape_infinity;

  SCVector3 PA = P - A();
  SCVector3 XA = Xv - A();

  SCVector3 axis = BA.cross(PA);

  SCVector3 BA_perp = BA; BA_perp.rotate(M_PI_2,axis);
  double u = BA_perp.dot(XA)/BA_perp.dot(PA);
  if (u<0.0 || u>1.0) return shape_infinity;

  SCVector3 PA_perp = PA; PA_perp.rotate(M_PI_2,axis);
  double w = PA_perp.dot(XA)/PA_perp.dot(BA);
  if (w<0.0 || w>1.0) return shape_infinity;

  double uw = u+w;
  if (uw<0.0 || uw>1.0) return shape_infinity;

  if (rPX < radius()) {
      if (grad) {
          SCVector3 unit(PX);
          unit.normalize();
          *grad = unit;
        }
      return radius() - rPX;
    }

  return -1;
}

int
NonreentrantUncappedTorusHoleShape::gradient_implemented() const
{
  return 1;
}

/////////////////////////////////////////////////////////////////////
// Uncapped5SphereExclusionShape

static ClassDesc Uncapped5SphereExclusionShape_cd(
  typeid(Uncapped5SphereExclusionShape),"Uncapped5SphereExclusionShape",1,"public Shape",
  0, 0, 0);

Uncapped5SphereExclusionShape*
Uncapped5SphereExclusionShape::
  newUncapped5SphereExclusionShape(double r,
                                   const SphereShape& s1,
                                   const SphereShape& s2,
                                   const SphereShape& s3)
{
  Uncapped5SphereExclusionShape* s =
    new Uncapped5SphereExclusionShape(r,s1,s2,s3);
  if (s->solution_exists()) {
      return s;
    }
  delete s;
  return 0;
}
static int verbose = 0;
Uncapped5SphereExclusionShape::
  Uncapped5SphereExclusionShape(double radius,
                                const SphereShape&s1,
                                const SphereShape&s2,
                                const SphereShape&s3):
  _s1(s1),
  _s2(s2),
  _s3(s3),
  _r(radius)
{
  double rAr = rA() + r();
  double rAr2 = rAr*rAr;
  double rBr = rB() + r();
  double rBr2 = rBr*rBr;
  double rCr = rC() + r();
  double rCr2 = rCr*rCr;
  double A2 = A().dot(A());
  double B2 = B().dot(B());
  double C2 = C().dot(C());
  SCVector3 BA = B()-A();
  double DdotBA = 0.5*(rAr2 - rBr2 + B2 - A2);
  double DAdotBA = DdotBA - A().dot(BA);
  double BA2 = BA.dot(BA);
  SCVector3 CA = C() - A();
  double CAdotBA = CA.dot(BA);
  SCVector3 CA_perpBA = CA - (CAdotBA/BA2)*BA;
  double CA_perpBA2 = CA_perpBA.dot(CA_perpBA);
  if (CA_perpBA2 < 1.0e-23) {
      _solution_exists = 0;
      return;
    }
  double DdotCA_perpBA = 0.5*(rAr2 - rCr2 + C2 - A2)
    - CAdotBA*DdotBA/BA2;
  double DAdotCA_perpBA = DdotCA_perpBA - A().dot(CA_perpBA);
  double rAt2 = DAdotBA*DAdotBA/BA2 + DAdotCA_perpBA*DAdotCA_perpBA/CA_perpBA2;
  double h2 = rAr2 - rAt2;
  if (h2 <= 0.0) {
      _solution_exists = 0;
      return;
    }
  _solution_exists = 1;

  double h = sqrt(h2);
  if (h 0.0) {
            _intersects_AB = 1;
            double tmp = sqrt(d_intersect_from_x2);
            double d_intersect_from_x[2];
            d_intersect_from_x[0] = tmp;
            d_intersect_from_x[1] = -tmp;
            for (i=0; i<2; i++) {
                for (int j=0; j<2; j++) {
                    IABD[i][j] = XM + d_intersect_from_x[j]*uBA + MD[i];
                  }
              }
          }
        else _intersects_AB = 0;
      }

      {
        // Does the circle of intersection intersect with BC?
        SCVector3 MC = M - C();
        SCVector3 uBC = B() - C(); uBC.normalize();
        SCVector3 XC = uBC * MC.dot(uBC);
        SCVector3 XM = XC - MC;
        double rXM2 = XM.dot(XM);
        double d_intersect_from_x2 = r_intersect*r_intersect - rXM2;
        if (d_intersect_from_x2 > 0.0) {
            _intersects_BC = 1;
            double tmp = sqrt(d_intersect_from_x2);
            double d_intersect_from_x[2];
            d_intersect_from_x[0] = tmp;
            d_intersect_from_x[1] = -tmp;
            for (i=0; i<2; i++) {
                for (int j=0; j<2; j++) {
                    IBCD[i][j] = XM + d_intersect_from_x[j]*uBC + MD[i];
                  }
              }
          }
        else _intersects_BC = 0;
      }

      {
        // Does the circle of intersection intersect with CA?
        SCVector3 MA = M - A();
        SCVector3 uCA = C() - A(); uCA.normalize();
        SCVector3 XA = uCA * MA.dot(uCA);
        SCVector3 XM = XA - MA;
        double rXM2 = XM.dot(XM);
        double d_intersect_from_x2 = r_intersect*r_intersect - rXM2;
        if (d_intersect_from_x2 > 0.0) {
            _intersects_CA = 1;
            double tmp = sqrt(d_intersect_from_x2);
            double d_intersect_from_x[2];
            d_intersect_from_x[0] = tmp;
            d_intersect_from_x[1] = -tmp;
            for (i=0; i<2; i++) {
                for (int j=0; j<2; j++) {
                    ICAD[i][j] = XM + d_intersect_from_x[j]*uCA + MD[i];
                  }
              }
          }
        else _intersects_CA = 0;
      }

    }

#if 0 // test code
  ExEnv::outn() << "Uncapped5SphereExclusionShape: running some tests" << endl;
  verbose = 1;

  FILE* testout = fopen("testout.vect", "w");

  const double scalefactor_inc = 0.05;
  const double start = -10.0;
  const double end = 10.0;

  SCVector3 middle = (1.0/3.0)*(A()+B()+C());

  int nlines = 1;
  int nvert = (int) ( (end-start) / scalefactor_inc);
  int ncolor = nvert;

  fprintf(testout, "VECT\n%d %d %d\n", nlines, nvert, ncolor);

  fprintf(testout, "%d\n", nvert);
  fprintf(testout, "%d\n", ncolor);

  double scalefactor = start;
  for (int ii = 0; ii= 0.0;
    }

  for (int i=0; i<2; i++) {
      SCVector3 XD = Xv - D[i];
      double rXD = XD.norm();
      if (rXD <= r()) return 1;
      double u = BDxCD[i].dot(XD)/BDxCDdotAD[i];
      if (u <= 0.0) return 1;
      double v = CDxAD[i].dot(XD)/CDxADdotBD[i];
      if (v <= 0.0) return 1;
      double w = ADxBD[i].dot(XD)/ADxBDdotCD[i];
      if (w <= 0.0) return 1;
    }

  if (verbose) ExEnv::outn() << "is_inside" << endl;

  return 0;
}
static int
is_contained_in_unbounded_pyramid(SCVector3 XD,
                                  SCVector3 AD,
                                  SCVector3 BD,
                                  SCVector3 CD)
{
  SCVector3 BDxCD = BD.cross(CD);
  SCVector3 CDxAD = CD.cross(AD);
  SCVector3 ADxBD = AD.cross(BD);
  double u = BDxCD.dot(XD)/BDxCD.dot(AD);
  if (u <= 0.0) return 0;
  double v = CDxAD.dot(XD)/CDxAD.dot(BD);
  if (v <= 0.0) return 0;
  double w = ADxBD.dot(XD)/ADxBD.dot(CD);
  if (w <= 0.0) return 0;
  return 1;
}
double
Uncapped5SphereExclusionShape::
  distance_to_surface(const SCVector3&X,SCVector3*grad) const
{
  SCVector3 Xv(X);

  // Find out if I'm on the D[0] side or the D[1] side of the ABC plane.
  int side;
  SCVector3 XM = Xv - M;
  if (MD[0].dot(XM) > 0.0) side = 1;
  else side = 0;

  if (verbose) {
      ExEnv::outn() << scprintf("distance_to_surface: folded = %d, side = %d\n",
                       _folded, side);
      ExEnv::outn() << "XM = "; XM.print();
      ExEnv::outn() << "MD[0] = "; MD[0].print();
      ExEnv::outn() << "MD[0].dot(XM) = " << MD[0].dot(XM) << endl;
    }

  SCVector3 XD = Xv - D[side];
  double u = BDxCD[side].dot(XD)/BDxCDdotAD[side];
  if (verbose) ExEnv::outn() << scprintf("u = %14.8f\n", u);
  if (u <= 0.0) return shape_infinity;
  double v = CDxAD[side].dot(XD)/CDxADdotBD[side];
  if (verbose) ExEnv::outn() << scprintf("v = %14.8f\n", v);
  if (v <= 0.0) return shape_infinity;
  double w = ADxBD[side].dot(XD)/ADxBDdotCD[side];
  if (verbose) ExEnv::outn() << scprintf("w = %14.8f\n", w);
  if (w <= 0.0) return shape_infinity;
  double rXD = XD.norm();
  if (verbose) ExEnv::outn() << scprintf("r() - rXD = %14.8f\n", r() - rXD);
  if (rXD <= r()) {
      if (!_reentrant) return r() - rXD;
      // this shape is reentrant
      // make sure that we're on the right side
      if ((side == 1) || (u + v + w <= 1.0)) {
          // see if we're outside the cone that intersects
          // the opposite sphere
          double angle = acos(fabs(XD.dot(MD[side]))
                              /(XD.norm()*MD[side].norm()));
          if (angle >= theta_intersect) {
              if (grad) {
                  *grad = (-1.0/rXD)*XD;
                }
              return r() - rXD;
            }
          if (_intersects_AB
              &&is_contained_in_unbounded_pyramid(XD,
                                                  MD[side],
                                                  IABD[side][0],
                                                  IABD[side][1])) {
              //ExEnv::outn() << scprintf("XD: "); XD.print();
              //ExEnv::outn() << scprintf("MD[%d]: ",i); MD[i].print();
              //ExEnv::outn() << scprintf("IABD[%d][0]: ",i); IABD[i][0].print();
              //ExEnv::outn() << scprintf("IABD[%d][1]: ",i); IABD[i][1].print();
              return closest_distance(XD,(SCVector3*)IABD[side],2,grad);
            }
          if (_intersects_BC
              &&is_contained_in_unbounded_pyramid(XD,
                                                  MD[side],
                                                  IBCD[side][0],
                                                  IBCD[side][1])) {
              return closest_distance(XD,(SCVector3*)IBCD[side],2,grad);
            }
          if (_intersects_CA
              &&is_contained_in_unbounded_pyramid(XD,
                                                  MD[side],
                                                  ICAD[side][0],
                                                  ICAD[side][1])) {
              return closest_distance(XD,(SCVector3*)ICAD[side],2,grad);
            }
          // at this point we are closest to the ring formed
          // by the intersection of the two probe spheres
          double distance_to_plane;
          double distance_to_ring_in_plane;
          double MDnorm = MD[side].norm();
          SCVector3 XM = XD - MD[side];
          SCVector3 XM_in_plane;
          if (MDnorm<1.0e-16) {
              distance_to_plane = 0.0;
              XM_in_plane = XD;
            }
          else {
              distance_to_plane = XM.dot(MD[side])/MDnorm;
              XM_in_plane = XM - (distance_to_plane/MDnorm)*MD[side];
            }
          if (grad) {
              double XM_in_plane_norm = XM_in_plane.norm();
              if (XM_in_plane_norm < 1.e-8) {
                  // the grad points along MD
                  double scale = - distance_to_plane
                         /(MDnorm*sqrt(r_intersect*r_intersect
                                       + distance_to_plane*distance_to_plane));
                  *grad = MD[side] * scale;
                }
              else {
                  SCVector3 point_on_ring;
                  point_on_ring = XM_in_plane
                                * (r_intersect/XM_in_plane_norm) + M;
                  SCVector3 gradv = Xv - point_on_ring;
                  gradv.normalize();
                  *grad = gradv;
                }
            }
          distance_to_ring_in_plane =
                         r_intersect - sqrt(XM_in_plane.dot(XM_in_plane));
          return sqrt(distance_to_ring_in_plane*distance_to_ring_in_plane
                      +distance_to_plane*distance_to_plane);
        }
    }

  if (verbose) ExEnv::outn() << "returning -1.0" << endl;
  return -1.0;
}

void
Uncapped5SphereExclusionShape::boundingbox(double valuemin, double valuemax,
                                           SCVector3& p1,
                                           SCVector3& p2)
{
  SCVector3 p11;
  SCVector3 p12;
  SCVector3 p21;
  SCVector3 p22;
  SCVector3 p31;
  SCVector3 p32;

  _s1.boundingbox(valuemin,valuemax,p11,p12);
  _s2.boundingbox(valuemin,valuemax,p21,p22);
  _s3.boundingbox(valuemin,valuemax,p31,p32);

  int i;
  for (i=0; i<3; i++) {
      if (p11[i] < p21[i]) p1[i] = p11[i];
      else p1[i] = p21[i];
      if (p31[i] < p1[i]) p1[i] = p31[i];
      if (p12[i] > p22[i]) p2[i] = p12[i];
      else p2[i] = p22[i];
      if (p32[i] > p2[i]) p2[i] = p32[i];
    }
}

int
Uncapped5SphereExclusionShape::gradient_implemented() const
{
  return 1;
}

/////////////////////////////////////////////////////////////////////
// Unionshape

static ClassDesc UnionShape_cd(
  typeid(UnionShape),"UnionShape",1,"public Shape",
  0, 0, 0);

UnionShape::UnionShape()
{
}

UnionShape::~UnionShape()
{
}

void
UnionShape::add_shape(Ref s)
{
  _shapes.insert(s);
}

// NOTE: this underestimates the distance to the surface when
//inside the surface
double
UnionShape::distance_to_surface(const SCVector3&p,SCVector3* grad) const
{
  std::set >::const_iterator imin = _shapes.begin();
  if (imin == _shapes.end()) return 0.0;
  double min = (*imin)->distance_to_surface(p);
  for (std::set >::const_iterator i=imin; i!=_shapes.end(); i++) {
      double d = (*i)->distance_to_surface(p);
      if (min <= 0.0) {
          if (d < 0.0 && d > min) { min = d; imin = i; }
        }
      else {
          if (min > d) { min = d; imin = i; }
        }
    }

  if (grad) {
      (*imin)->distance_to_surface(p,grad);
    }
  return min;
}

int
UnionShape::is_outside(const SCVector3&p) const
{
  for (std::set >::const_iterator i=_shapes.begin();
       i!=_shapes.end(); i++) {
      if (!(*i)->is_outside(p)) return 0;
    }

  return 1;
}

void
UnionShape::boundingbox(double valuemin, double valuemax,
                        SCVector3& p1,
                        SCVector3& p2)
{
  if (_shapes.begin() == _shapes.end()) {
      for (int i=0; i<3; i++) p1[i] = p2[i] = 0.0;
      return;
    }
  
  SCVector3 pt1;
  SCVector3 pt2;
  
  std::set >::iterator j = _shapes.begin();
  int i;
  (*j)->boundingbox(valuemin,valuemax,p1,p2);
  for (j++; j!=_shapes.end(); j++) {
      (*j)->boundingbox(valuemin,valuemax,pt1,pt2);
      for (i=0; i<3; i++) {
          if (pt1[i] < p1[i]) p1[i] = pt1[i];
          if (pt2[i] > p2[i]) p2[i] = pt2[i];
        }
    }
}

int
UnionShape::gradient_implemented() const
{
  for (std::set >::const_iterator j=_shapes.begin();
       j!=_shapes.end(); j++) {
      if (!(*j)->gradient_implemented()) return 0;
    }
  return 1;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/isosurf/shape.h�������������������������������������������������������������0000644�0013352�0000144�00000017317�07551331322�017275� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// shape.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _math_isosurf_shape_h
#define _math_isosurf_shape_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

#include 
#include 
#include 

namespace sc {

/** A Shape is a Volume represents an 3D solid.  The value of the Shape at
each point in space is the distance to the surface.  The distance is
negative if the point is inside the solid.  For Shape specializations that
cannot compute the distance to the surface, the value will be 1.0 outside
and -1.0 inside the solid. */
class Shape: public Volume {
  public:
    Shape();
    Shape(const Ref&keyval);
    virtual double distance_to_surface(const SCVector3&r,
                                       SCVector3*grad=0) const = 0;
    virtual int is_outside(const SCVector3&r) const;
    virtual ~Shape();
    void compute();
    void interpolate(const SCVector3& p1,
                     const SCVector3& p2,
                     double val,
                     SCVector3& result);

    int value_implemented() const;
};



class SphereShape: public Shape {
  private:
    SCVector3 _origin;
    double _radius;
  public:
    SphereShape(const SCVector3&,double);
    SphereShape(const Ref&);
    SphereShape(const SphereShape&);
    ~SphereShape();
    void boundingbox(double minvalue, double maxvalue,
                     SCVector3& p1, SCVector3&p2);
    double radius() const { return _radius; }
    const SCVector3& origin() const { return _origin; }
    double distance_to_surface(const SCVector3&r,SCVector3*grad=0) const;
    void print(std::ostream&o=ExEnv::out0()) const;

    // these are used to update the parameters describing the sphere
    double radius(double r);
    const SCVector3& origin(const SCVector3& o);

    int gradient_implemented() const;
};

inline double
SphereShape::radius(double r)
{
  obsolete();
  return _radius = r;
}

inline const SCVector3&
SphereShape::origin(const SCVector3& o)
{
  obsolete();
  _origin = o;
  return _origin;
}

class UncappedTorusHoleShape: public Shape
{
  private:
    SphereShape _s1;
    SphereShape _s2;
    double _r;
  protected:
    void in_plane_sphere(const SCVector3& point,
                         SCVector3& origin) const;
    UncappedTorusHoleShape(double r,const SphereShape&,const SphereShape&);
  public:
    static UncappedTorusHoleShape*
    newUncappedTorusHoleShape(double r,
                              const SphereShape&,
                              const SphereShape&);
    inline ~UncappedTorusHoleShape() {};
    inline const SphereShape& sphere(int i) const { return (i?_s2:_s1); };
    inline const SCVector3 A() const { SCVector3 v(_s1.origin()); return v; }
    inline const SCVector3 B() const { SCVector3 v(_s2.origin()); return v; }
    inline double radius() const { return _r; };
    void print(std::ostream&o=ExEnv::out0()) const;
    void boundingbox(double valuemin, double valuemax,
                     SCVector3& p1, SCVector3&p2);

    int gradient_implemented() const;
};

class NonreentrantUncappedTorusHoleShape: public UncappedTorusHoleShape
{
  private:
    double rAP;
    double rBP;
    SCVector3 BA;
  public:
    NonreentrantUncappedTorusHoleShape(double r,
                                       const SphereShape&,
                                       const SphereShape&);
    ~NonreentrantUncappedTorusHoleShape();
    double distance_to_surface(const SCVector3&r,SCVector3*grad=0) const;

    int gradient_implemented() const;
};

class ReentrantUncappedTorusHoleShape: public UncappedTorusHoleShape
{
  private:
    double rAP;
    double rBP;
    SCVector3 BA;
    SCVector3 I[2]; // the intersect points
  public:
    ReentrantUncappedTorusHoleShape(double r,
                                    const SphereShape&,
                                    const SphereShape&);
    ~ReentrantUncappedTorusHoleShape();
    int is_outside(const SCVector3&r) const;
    double distance_to_surface(const SCVector3&r,SCVector3*grad=0) const;

    int gradient_implemented() const;
};

class Uncapped5SphereExclusionShape: public Shape
{
  private:
    int _solution_exists;
    int _reentrant;
    int _folded;
    SphereShape _s1;
    SphereShape _s2;
    SphereShape _s3;
    SCVector3 D[2];
    double BDxCDdotAD[2];
    SCVector3 BDxCD[2];
    double CDxADdotBD[2];
    SCVector3 CDxAD[2];
    double ADxBDdotCD[2];
    SCVector3 ADxBD[2];
    double _r;

    // these are needed for folded shapes
    // F1 and F2 are the two points of A, B, and C that are closed to M
    SCVector3 F1;
    SCVector3 F2;
    
    // these are needed for reentrant surfaces to compute distances
    SCVector3 M;   // projection of D onto ABC plane
    SCVector3 MD[2];  // M - D 
    double theta_intersect; // angle M - D - intersect_point
    double r_intersect; // the radius of the intersect circle
    int _intersects_AB;
    SCVector3 IABD[2][2];
    int _intersects_BC;
    SCVector3 IBCD[2][2];
    int _intersects_CA;
    SCVector3 ICAD[2][2];
    
  protected:
    Uncapped5SphereExclusionShape(double r,
                                  const SphereShape&,
                                  const SphereShape&,
                                  const SphereShape&);
  public:
    static Uncapped5SphereExclusionShape*
    newUncapped5SphereExclusionShape(double r,
                                     const SphereShape&,
                                     const SphereShape&,
                                     const SphereShape&);
    inline ~Uncapped5SphereExclusionShape() {};
    inline const SCVector3 A() const { SCVector3 v(_s1.origin()); return v; }
    inline const SCVector3 B() const { SCVector3 v(_s2.origin()); return v; }
    inline const SCVector3 C() const { SCVector3 v(_s3.origin()); return v; }
    inline double rA() const { return _s1.radius(); };
    inline double rB() const { return _s2.radius(); };
    inline double rC() const { return _s3.radius(); };
    inline double r() const { return _r; };
    inline int solution_exists() const { return _solution_exists; };
    double distance_to_surface(const SCVector3&r,SCVector3*grad=0) const;
    int is_outside(const SCVector3&) const;
    void boundingbox(double valuemin, double valuemax,
                     SCVector3& p1, SCVector3&p2);

    int gradient_implemented() const;
};

/** A UnionShape is volume enclosed by a set of Shape's. */
class UnionShape: public Shape {
  protected:
    std::set > _shapes;
  public:
    void add_shape(Ref);
    UnionShape();
    ~UnionShape();
    double distance_to_surface(const SCVector3&r,SCVector3*grad=0) const;
    int is_outside(const SCVector3&r) const;
    void boundingbox(double valuemin, double valuemax,
                     SCVector3& p1, SCVector3& p2);

    int gradient_implemented() const;
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/isosurf/surf.cc�������������������������������������������������������������0000644�0013352�0000144�00000062675�07556130162�017325� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// surf.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

#ifndef WRITE_OOGL
#define WRITE_OOGL 1
#endif

#if WRITE_OOGL
#include 
#endif

/////////////////////////////////////////////////////////////////////////
// TriangulatedSurface
static ClassDesc TriangulatedSurface_cd(
  typeid(TriangulatedSurface),"TriangulatedSurface",1,"public DescribedClass",
  create, create, 0);

TriangulatedSurface::TriangulatedSurface():
  _verbose(0),
  _debug(0),
  _triangle_vertex(0),
  _triangle_edge(0),
  _edge_vertex(0),
  _integrator(new GaussTriangleIntegrator(1))
{
  clear();
}

TriangulatedSurface::TriangulatedSurface(const Ref& keyval):
  _triangle_vertex(0),
  _triangle_edge(0),
  _edge_vertex(0)
{
  _verbose = keyval->booleanvalue("verbose");
  _debug = keyval->booleanvalue("debug");
  Ref triint;
  triint << keyval->describedclassvalue("integrator");
  if (triint.null()) {
      triint = new GaussTriangleIntegrator(1);
    }
  set_integrator(triint);
  triint << keyval->describedclassvalue("fast_integrator");
  set_fast_integrator(triint);
  triint << keyval->describedclassvalue("accurate_integrator");
  set_accurate_integrator(triint);
  clear();
}

TriangulatedSurface::~TriangulatedSurface()
{
  clear();
}

void
TriangulatedSurface::topology_info(ostream&o)
{
  topology_info(nvertex(), nedge(), ntriangle(), o);
}

void
TriangulatedSurface::topology_info(int v, int e, int t, ostream&o)
{
  // Given v vertices i expect 2*v - 4*n_surface triangles
  // and 3*v - 6*n_surface edges
  o << indent
    << scprintf("n_vertex = %d, n_edge = %d, n_triangle = %d:",
                v, e, t)
    << endl;
  int nsurf_e = ((3*v - e)%6 == 0)? (3*v - e)/6 : -1;
  int nsurf_t = ((2*v - t)%4 == 0)? (2*v - t)/4 : -1;
  if ((nsurf_e!=-1) && (nsurf_e == nsurf_t)) {
      o << indent
        << scprintf("  this is consistent with n_closed_surface - n_hole = %d",
                    nsurf_e)
        << endl;
    }
  else {
      o << indent
        << scprintf("  this implies that some surfaces are not closed")
        << endl;
    }
}

void
TriangulatedSurface::set_integrator(const Ref& i)
{
  _integrator = i;
}

void
TriangulatedSurface::set_fast_integrator(const Ref& i)
{
  _fast_integrator = i;
}

void
TriangulatedSurface::set_accurate_integrator(const Ref& i)
{
  _accurate_integrator = i;
}

Ref
TriangulatedSurface::integrator(int)
{
  // currently the argument, the integer index of the triangle, is ignored
  return _integrator;
}

Ref
TriangulatedSurface::fast_integrator(int)
{
  // currently the argument, the integer index of the triangle, is ignored
  return _fast_integrator.null()?_integrator:_fast_integrator;
}

Ref
TriangulatedSurface::accurate_integrator(int)
{
  // currently the argument, the integer index of the triangle, is ignored
  return _accurate_integrator.null()?_integrator:_accurate_integrator;
}

void
TriangulatedSurface::clear_int_arrays()
{
  if (_triangle_vertex) {
      for (int i=0; i<_triangles.size(); i++) {
          delete[] _triangle_vertex[i];
        }
      delete[] _triangle_vertex;
    }
  _triangle_vertex = 0;

  if (_triangle_edge) {
      for (int i=0; i<_triangles.size(); i++) {
          delete[] _triangle_edge[i];
        }
      delete[] _triangle_edge;
    }
  _triangle_edge = 0;

  if (_edge_vertex) {
      for (int i=0; i<_edges.size(); i++) {
          delete[] _edge_vertex[i];
        }
      delete[] _edge_vertex;
    }
  _edge_vertex = 0;

  _completed_surface = 0;
}

void
TriangulatedSurface::clear()
{
  _completed_surface = 0;

  clear_int_arrays();

  _have_values = 0;
  _values.clear();

  _vertices.clear();
  _edges.clear();
  _triangles.clear();

  _tmp_edges.clear();
}

void
TriangulatedSurface::complete_surface()
{
  complete_ref_arrays();
  complete_int_arrays();

  _completed_surface = 1;
}

void
TriangulatedSurface::complete_ref_arrays()
{
  _tmp_edges.clear();
  _index_to_edge.clear();
  _edge_to_index.clear();

  int i;
  int ntri = ntriangle();
  _edges.clear();
  for (i=0; i tri = triangle(i);
      add_edge(tri->edge(0));
      add_edge(tri->edge(1));
      add_edge(tri->edge(2));
    }
  int ne = nedge();
  _vertices.clear();
  _index_to_vertex.clear();
  _vertex_to_index.clear();
  for (i=0; i e = edge(i);
      add_vertex(e->vertex(0));
      add_vertex(e->vertex(1));
    }
}

void
TriangulatedSurface::complete_int_arrays()
{
  clear_int_arrays();
  
  int i;
  int ntri = ntriangle();
  int ne = nedge();

  // construct the array that converts the triangle number and vertex
  // number within the triangle to the overall vertex number
  _triangle_vertex = new int*[ntri];
  for (i=0; i v = triangle(i)->vertex(j);
          _triangle_vertex[i][j] = _vertex_to_index[v];
        }
    }

  // construct the array that converts the triangle number and edge number
  // within the triangle to the overall edge number
  _triangle_edge = new int*[ntri];
  for (i=0; i e = triangle(i)->edge(j);
          _triangle_edge[i][j] = _edge_to_index[e];
        }
    }

  // construct the array that converts the edge number and vertex number
  // within the edge to the overall vertex number
  _edge_vertex = new int*[ne];
  for (i=0; i v = edge(i)->vertex(j);
          _edge_vertex[i][j] = _vertex_to_index[v];
        }
    }
}

void
TriangulatedSurface::compute_values(Ref&vol)
{
  int n = _vertices.size();
  _values.resize(n);

  for (int i=0; iset_x(vertex(i)->point());
      _values[i] = vol->value();
    }
  _have_values = 1;
}

double
TriangulatedSurface::flat_area()
{
  double result = 0.0;
  for (std::set >::iterator i=_triangles.begin();
       i!=_triangles.end(); i++) {
      result += (*i)->flat_area();
    }
  return result;
}

double
TriangulatedSurface::flat_volume()
{
  double result = 0.0;
  for (int i=0; i<_triangles.size(); i++) {

      // get the vertices of the triangle
      SCVector3 A(vertex(triangle_vertex(i,0))->point());
      SCVector3 B(vertex(triangle_vertex(i,1))->point());
      SCVector3 C(vertex(triangle_vertex(i,2))->point());

      // project the vertices onto the xy plane
      SCVector3 Axy(A); Axy[2] = 0.0;
      SCVector3 Bxy(B); Bxy[2] = 0.0;
      SCVector3 Cxy(C); Cxy[2] = 0.0;

      // construct the legs of the triangle in the xy plane
      SCVector3 BAxy = Bxy - Axy;
      SCVector3 CAxy = Cxy - Axy;

      // find the lengths of the legs of the triangle in the xy plane
      double baxy = sqrt(BAxy.dot(BAxy));
      double caxy = sqrt(CAxy.dot(CAxy));

      // if one of the legs is of length zero, then there is
      // no contribution from this triangle
      if (baxy < 1.e-16 || caxy < 1.e-16) continue;

      // find the sine of the angle between the legs of the triangle
      // in the xy plane
      double costheta = BAxy.dot(CAxy)/(baxy*caxy);
      double sintheta = sqrt(1.0 - costheta*costheta);

      // the area of the triangle in the xy plane
      double areaxy = 0.5 * baxy * caxy * sintheta;

      // the height of the three corners of the triangle
      // (relative to the z plane)
      double hA = A[2];
      double hB = B[2];
      double hC = C[2];

      // the volume of the space under the triangle
      double volume = areaxy * (hA + (hB + hC - 2.0*hA)/3.0);

      // the orientation of the triangle along the projection axis (z)
      SCVector3 BA(B-A);
      SCVector3 CA(C-A);
      double z_orientation = BA.cross(CA)[2];

      if (z_orientation > 0.0) {
          result += volume;
        }
      else {
          result -= volume;
        }

    }

  // If the volume is negative, then the surface gradients were
  // opposite in sign to the direction assumed.  Flip the sign
  // to fix.
  return fabs(result);
}

double
TriangulatedSurface::area()
{
  double area = 0.0;
  TriangulatedSurfaceIntegrator triint(this);
  for (triint = 0; triint.update(); triint++) {
      area += triint.w();
    }
  return area;
}

double
TriangulatedSurface::volume()
{
  double volume = 0.0;
  TriangulatedSurfaceIntegrator triint(this);
  for (triint = 0; triint.update(); triint++) {
      volume += triint.weight()*triint.dA()[2]*triint.current()->point()[2];
    }
  return volume;
}

void
TriangulatedSurface::add_vertex(const Ref&t)
{
  int i = _vertices.size();
  _vertices.insert(t);
  if (i != _vertices.size()) {
      _index_to_vertex.push_back(t);
      _vertex_to_index[t] = i;
      if (_index_to_vertex.size() != _vertex_to_index.size()) {
          ExEnv::errn() << "TriangulatedSurface::add_vertex: length mismatch" << endl;
          abort();
        }
    }
}

void
TriangulatedSurface::add_edge(const Ref&t)
{
  int i = _edges.size();
  _edges.insert(t);
  if (i != _edges.size()) {
      _index_to_edge.push_back(t);
      _edge_to_index[t] = i;
      if (_index_to_edge.size() != _edge_to_index.size()) {
          ExEnv::errn() << "TriangulatedSurface::add_edge: length mismatch" << endl;
          abort();
        }
    }
}

void
TriangulatedSurface::add_triangle(const Ref&t)
{
  if (_completed_surface) clear();
  int i = _triangles.size();
  _triangles.insert(t);
  if (i != _triangles.size()) {
      _index_to_triangle.push_back(t);
      _triangle_to_index[t] = i;
      if (_index_to_triangle.size() != _triangle_to_index.size()) {
          ExEnv::errn() << "TriangulatedSurface::add_triangle: length mismatch" << endl;
          abort();
        }
    }
}

void
TriangulatedSurface::add_triangle(const Ref& v1,
                                  const Ref& v2,
                                  const Ref& v3)
{
  // Find this triangle's edges if they have already be created
  // for some other triangle.
  Ref e0, e1, e2;

  const std::set > &v1edges = _tmp_edges[v1];

  const std::set > &v2edges = _tmp_edges[v2];

  std::set >::const_iterator ix;
  for (ix = v1edges.begin(); ix != v1edges.end(); ix++) {
      const Ref& e = *ix;
      if (e->vertex(0) == v2 || e->vertex(1) == v2) {
          e0 = e;
        }
      else if (e->vertex(0) == v3 || e->vertex(1) == v3) {
          e2 = e;
        }
    }
  for (ix = v2edges.begin(); ix != v2edges.end(); ix++) {
      const Ref& e = *ix;
      if (e->vertex(0) == v3 || e->vertex(1) == v3) {
          e1 = e;
        }
    }

  if (e0.null()) {
      e0 = newEdge(v1,v2);
      _tmp_edges[v1].insert(e0);
      _tmp_edges[v2].insert(e0);
    }
  if (e1.null()) {
      e1 = newEdge(v2,v3);
      _tmp_edges[v2].insert(e1);
      _tmp_edges[v3].insert(e1);
    }
  if (e2.null()) {
      e2 = newEdge(v3,v1);
      _tmp_edges[v3].insert(e2);
      _tmp_edges[v1].insert(e2);
    }
  
  int orientation;
  if (e0->vertex(0) == v1) {
      orientation = 0;
    }
  else {
      orientation = 1;
    }
  
  add_triangle(newTriangle(e0,e1,e2,orientation));
}

// If a user isn't keeping track of edges while add_triangle is being
// used to build the surface, then this can be called to see if an edge
// already exists (at a great performance cost).
Ref
TriangulatedSurface::find_edge(const Ref& v1, const Ref& v2)
{
  std::set >::iterator i;

  for (i=_triangles.begin(); i!=_triangles.end(); i++) {
      Ref t = *i;
      Ref e1 = t->edge(0);
      Ref e2 = t->edge(1);
      Ref e3 = t->edge(2);
      if (e1->vertex(0) == v1 && e1->vertex(1) == v2) return e1;
      if (e1->vertex(1) == v1 && e1->vertex(0) == v2) return e1;
      if (e2->vertex(0) == v1 && e2->vertex(1) == v2) return e2;
      if (e2->vertex(1) == v1 && e2->vertex(0) == v2) return e2;
      if (e3->vertex(0) == v1 && e3->vertex(1) == v2) return e3;
      if (e3->vertex(1) == v1 && e3->vertex(0) == v2) return e3;
    }

  return 0;
}

void
TriangulatedSurface::print(ostream&o) const
{
  o << indent << "TriangulatedSurface:" << endl;
  int i;

  int np = nvertex();
  o << indent << scprintf(" %3d Vertices:",np) << endl;
  for (i=0; i p = vertex(i);
      o << indent << scprintf("  %3d:",i);
      for (int j=0; j<3; j++) {
          o << scprintf(" % 15.10f", p->point()[j]);
        }
      o << endl;
    }

  int ne = nedge();
  o << indent << scprintf(" %3d Edges:",ne) << endl;
  for (i=0; i e = edge(i);
      Ref v0 = e->vertex(0);
      Ref v1 = e->vertex(1);
      std::map,int>::const_iterator v0i=_vertex_to_index.find(v0);
      std::map,int>::const_iterator v1i=_vertex_to_index.find(v1);
      int v0int = v0i==_vertex_to_index.end()? -1: v0i->second;
      int v1int = v1i==_vertex_to_index.end()? -1: v1i->second;
      o << indent
        << scprintf("  %3d: %3d %3d",i, v0int, v1int)
        << endl;
    }

  int nt = ntriangle();
  o << indent << scprintf(" %3d Triangles:",nt) << endl;
  for (i=0; i tri = triangle(i);
      Ref e0 = tri->edge(0);
      Ref e1 = tri->edge(1);
      Ref e2 = tri->edge(2);
      std::map,int>::const_iterator e0i = _edge_to_index.find(e0);
      std::map,int>::const_iterator e1i = _edge_to_index.find(e1);
      std::map,int>::const_iterator e2i = _edge_to_index.find(e2);
      int e0int = e0i==_edge_to_index.end()? -1: e0i->second;
      int e1int = e1i==_edge_to_index.end()? -1: e1i->second;
      int e2int = e2i==_edge_to_index.end()? -1: e2i->second;
      o << indent
        << scprintf("  %3d: %3d %3d %3d",i, e0int, e1int, e2int)
        << endl;
    }
}

void
TriangulatedSurface::print_vertices_and_triangles(ostream&o) const
{
  o << indent << "TriangulatedSurface:" << endl;
  int i;

  int np = nvertex();
  o << indent << scprintf(" %3d Vertices:",np) << endl;
  for (i=0; i p = vertex(i);
      o << indent << scprintf("  %3d:",i);
      for (int j=0; j<3; j++) {
          o << scprintf(" % 15.10f", p->point()[j]);
        }
      o << endl;
    }

  int nt = ntriangle();
  o << indent << scprintf(" %3d Triangles:",nt) << endl;
  for (i=0; i tri = triangle(i);
      o << indent
        << scprintf("  %3d: %3d %3d %3d",i,
                    _triangle_vertex[i][0],
                    _triangle_vertex[i][1],
                    _triangle_vertex[i][2])
        << endl;
    }
}

void
TriangulatedSurface::render(const Ref &render)
{
  Ref poly = new RenderedPolygons;
  poly->initialize(_vertices.size(), _triangles.size(),
                   RenderedPolygons::Vertex);
  std::set >::iterator iv;
  std::set >::iterator it;
  std::map, int> vertex_to_index;
  int i = 0;
  for (iv = _vertices.begin(); iv != _vertices.end(); iv++, i++) {
      Ref v = *iv;
      vertex_to_index[v] = i;
      poly->set_vertex(i,
                       v->point()[0],
                       v->point()[1],
                       v->point()[2]);
      poly->set_vertex_rgb(i, 0.3, 0.3, 0.3);
    }
  i = 0;
  for (it = _triangles.begin(); it != _triangles.end(); it++, i++) {
      Ref t = *it;
      poly->set_face(i,
                     vertex_to_index[t->vertex(0)],
                     vertex_to_index[t->vertex(1)],
                     vertex_to_index[t->vertex(2)]);
    }
  render->render(poly.pointer());
}

void
TriangulatedSurface::print_geomview_format(ostream&o) const
{
  o << "OFF" << endl;

  o << nvertex() << " " << ntriangle() << " " << nedge() << endl;
  int i;

  int np = nvertex();
  for (i=0; i p = vertex(i);
      for (int j=0; j<3; j++) {
          o << scprintf(" % 15.10f", p->point()[j]);
        }
      o << endl;
    }

  int nt = ntriangle();
  for (i=0; i tri = triangle(i);
      o << scprintf(" 3 %3d %3d %3d",
                    _triangle_vertex[i][0],
                    _triangle_vertex[i][1],
                    _triangle_vertex[i][2])
          << endl;
    }
}

void
TriangulatedSurface::recompute_index_maps()
{
  int i;
  std::set >::iterator iv;
  std::set >::iterator ie;
  std::set >::iterator it;

  // fix the index maps
  _vertex_to_index.clear();
  _edge_to_index.clear();
  _triangle_to_index.clear();

  _index_to_vertex.clear();
  _index_to_edge.clear();
  _index_to_triangle.clear();

  _index_to_vertex.resize(_vertices.size());
  for (i=0, iv = _vertices.begin(); iv != _vertices.end(); i++, iv++) {
      _vertex_to_index[*iv] = i;
      _index_to_vertex[i] = *iv;
    }

  _index_to_edge.resize(_edges.size());
  for (i=0, ie = _edges.begin(); ie != _edges.end(); i++, ie++) {
      _edge_to_index[*ie] = i;
      _index_to_edge[i] = *ie;
    }

  _index_to_triangle.resize(_triangles.size());
  for (i=0, it = _triangles.begin(); it != _triangles.end(); i++, it++) {
      _triangle_to_index[*it] = i;
      _index_to_triangle[i] = *it;
    }

}

Edge*
TriangulatedSurface::newEdge(const Ref& v0, const Ref& v1) const
{
  return new Edge(v0,v1);
}

Triangle*
TriangulatedSurface::newTriangle(const Ref& e0,
                                 const Ref& e1,
                                 const Ref& e2,
                                 int orientation) const
{
  return new Triangle(e0,e1,e2,orientation);
}

//////////////////////////////////////////////////////////////////////
// TriangulatedSurfaceIntegrator

TriangulatedSurfaceIntegrator::
  TriangulatedSurfaceIntegrator(const Ref&ts)
{
  set_surface(ts);
  use_default_integrator();

  _itri = 0;
  _irs = 0;
}

TriangulatedSurfaceIntegrator::
  TriangulatedSurfaceIntegrator()
{
  use_default_integrator();
}

void
TriangulatedSurfaceIntegrator::
  operator =(const TriangulatedSurfaceIntegrator&i)
{
  set_surface(i._ts);

  _integrator = i._integrator;
  _itri = i._itri;
  _irs = i._irs;
}

TriangulatedSurfaceIntegrator::
  ~TriangulatedSurfaceIntegrator()
{
}

void
TriangulatedSurfaceIntegrator::set_surface(const Ref&s)
{
  _ts = s;
  _current = new Vertex();
}

int
TriangulatedSurfaceIntegrator::
  vertex_number(int i)
{
  return _ts->triangle_vertex(_itri,i);
}

Ref
TriangulatedSurfaceIntegrator::
  current()
{
  return _current;
}

int
TriangulatedSurfaceIntegrator::n()
{
  int result = 0;
  int ntri = _ts->ntriangle();
  for (int i=0; i*_integrator)(i)->n();
    }
  return result;
}

int
TriangulatedSurfaceIntegrator::update()
{
  if (_itri < 0 || _itri >= _ts->ntriangle()) return 0;

  TriangleIntegrator* i = (_ts.pointer()->*_integrator)(_itri).pointer();
  _s = i->s(_irs);
  _r = i->r(_irs);
  _weight = i->w(_irs);
  Ref t = _ts->triangle(_itri);
  Ref coef = i->coef(t->order(),_irs);
  t->interpolate(coef, _r, _s, _current, _dA);
  _surface_element = _dA.norm();
  static double cum;
  if (_irs == 0) cum = 0.0;
  cum += _surface_element * _weight;
  //ExEnv::outn() << scprintf("%2d dA = %12.8f, w = %12.8f, Sum wdA = %12.8f",
  //                 _irs, _surface_element, _weight, cum)
  //     << endl;

  return (int) 1;
}

void
TriangulatedSurfaceIntegrator::
  operator ++()
{
  int n = (_ts.pointer()->*_integrator)(_itri)->n();
  if (_irs == n-1) {
      _irs = 0;
      if (_grp.null()) _itri++;
      else _itri += _grp->n();
    }
  else {
      _irs++;
    }
}

void
TriangulatedSurfaceIntegrator::distribute(const Ref &grp)
{
  _grp = grp;
}

int
TriangulatedSurfaceIntegrator::
  operator = (int i)
{
  _itri = i;
  _irs = 0;
  return i;
}

void
TriangulatedSurfaceIntegrator::use_default_integrator()
{
  _integrator = &TriangulatedSurface::integrator;
}

void
TriangulatedSurfaceIntegrator::use_fast_integrator()
{
  _integrator = &TriangulatedSurface::fast_integrator;
}

void
TriangulatedSurfaceIntegrator::use_accurate_integrator()
{
  _integrator = &TriangulatedSurface::accurate_integrator;
}

/////////////////////////////////////////////////////////////////////////
// TriangulatedImplicitSurface
static ClassDesc TriangulatedImplicitSurface_cd(
  typeid(TriangulatedImplicitSurface),"TriangulatedImplicitSurface",1,"public TriangulatedSurface",
  0, create, 0);

TriangulatedImplicitSurface::
TriangulatedImplicitSurface(const Ref&keyval):
  TriangulatedSurface(keyval)
{
  inited_ = 0;

  vol_ << keyval->describedclassvalue("volume");
  if (keyval->error() != KeyVal::OK) {
      ExEnv::errn() << "TriangulatedImplicitSurface(const Ref&keyval): "
           << "requires \"volume\"" << endl;
      abort();
    }

  isovalue_ = keyval->doublevalue("value");
  if (keyval->error() != KeyVal::OK) isovalue_ = 0.0;

  fix_orientation_ = keyval->booleanvalue("fix_orientation");
  if (keyval->error() != KeyVal::OK) fix_orientation_ = 1;

  remove_short_edges_ = keyval->booleanvalue("remove_short_edges");
  if (keyval->error() != KeyVal::OK) remove_short_edges_ = 1;

  remove_slender_triangles_ = keyval->booleanvalue("remove_slender_triangles");
  if (keyval->error() != KeyVal::OK) remove_slender_triangles_ = 0;

  remove_small_triangles_ = keyval->booleanvalue("remove_small_triangles");
  if (keyval->error() != KeyVal::OK) remove_small_triangles_ = 0;

  short_edge_factor_ = keyval->doublevalue("short_edge_factor");
  if (keyval->error() != KeyVal::OK) short_edge_factor_ = 0.4;

  slender_triangle_factor_ = keyval->doublevalue("slender_triangle_factor");
  if (keyval->error() != KeyVal::OK) slender_triangle_factor_ = 0.2;

  small_triangle_factor_ = keyval->doublevalue("small_triangle_factor");
  if (keyval->error() != KeyVal::OK) small_triangle_factor_ = 0.2;

  resolution_ = keyval->doublevalue("resolution");
  if (keyval->error() != KeyVal::OK) resolution_ = 1.0;

  order_ = keyval->intvalue("order");
  if (keyval->error() != KeyVal::OK) order_ = 1;

  int initialize = keyval->booleanvalue("initialize");
  if (initialize) init();
}

void
TriangulatedImplicitSurface::init()
{
  if (_verbose) ExEnv::outn() << "TriangulatedImplicitSurface: init start" << endl;
  ImplicitSurfacePolygonizer isogen(vol_);
  isogen.set_resolution(resolution_);

  if (_verbose) ExEnv::outn() << "TriangulatedImplicitSurface: isosurface" << endl;
  isogen.isosurface(isovalue_,*this);
#if WRITE_OOGL
  if (_debug) {
      render(new OOGLRender("surfiso.oogl"));
    }
#endif
  if (_verbose) ExEnv::outn() << "TriangulatedImplicitSurface: orientation" << endl;
  if (fix_orientation_) fix_orientation();
#if WRITE_OOGL
  if (_debug) {
      render(new OOGLRender("surffix.oogl"));
    }
#endif
  if (remove_short_edges_) {
      if (_verbose) ExEnv::outn() << "TriangulatedImplicitSurface: short edges" << endl;
      remove_short_edges(short_edge_factor_*resolution_,vol_,isovalue_);
      if (_verbose) ExEnv::outn() << "TriangulatedImplicitSurface: orientation" << endl;
      if (fix_orientation_) fix_orientation();
    }
  if (remove_slender_triangles_ || remove_small_triangles_) {
      if (_verbose) ExEnv::outn() << "TriangulatedImplicitSurface: slender" << endl;
      double height_cutoff = slender_triangle_factor_ * resolution_;
      double area_cutoff = small_triangle_factor_*resolution_*resolution_*0.5;
      remove_slender_triangles(remove_slender_triangles_, height_cutoff,
                               remove_small_triangles_, area_cutoff,
                               vol_,isovalue_);
      if (_verbose) ExEnv::outn() << "TriangulatedImplicitSurface: orientation" << endl;
      if (fix_orientation_) fix_orientation();
    }

  // see if a higher order approximation to the surface is required
  if (order_ > 1) {
      if (_verbose) ExEnv::outn() << "TriangulatedImplicitSurface: order" << endl;
      int i;
      for (i=0; iset_order(order_, vol_, isovalue_);
        }
      for (i=0; iset_order(order_, vol_, isovalue_);
        }
    }
  inited_ = 1;
  if (_verbose) ExEnv::outn() << "TriangulatedImplicitSurface: init done" << endl;
}

TriangulatedImplicitSurface::~TriangulatedImplicitSurface()
{
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�������������������������������������������������������������������mpqc-2.3.1/src/lib/math/isosurf/surf.h��������������������������������������������������������������0000644�0013352�0000144�00000024152�07556130162�017153� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// surf.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _math_isosurf_surf_h
#define _math_isosurf_surf_h

#ifdef __GNUC__
#pragma interface
#endif

#ifdef HAVE_CONFIG_H
#include 
#endif

#include 
#include 
#include 

#include 
#include 
#include 

namespace sc {

template 
inline void
erase_elements_by_value(C &container, I begin, I end)
{
  for (I i=begin; i!=end; i++) {
      container.erase(*i);
    }
}

class TriangulatedSurface: public DescribedClass {
  protected:
    int _verbose;
    int _debug;

    int _completed_surface;

    // sets of objects that make up the surface
    std::set > _vertices;
    std::set > _edges;
    std::set > _triangles;

    // map objects to an integer index
    std::map,int> _vertex_to_index;
    std::map,int> _edge_to_index;
    std::map,int> _triangle_to_index;

    // map integer indices to an object
    std::vector > _index_to_vertex;
    std::vector > _index_to_edge;
    std::vector > _index_to_triangle;

    // mappings between array element numbers
    int** _triangle_vertex;
    int** _triangle_edge;
    int** _edge_vertex;

    // values for each of the vertices
    int _have_values;
    std::vector _values;

    // what to use to integrate over the surface, by default
    Ref _integrator;
    // other integrators, in terms of time & accuracy:
    // _fast_integrator <= _integrator <= _accurate_interator
    Ref _fast_integrator;
    Ref _accurate_integrator;

    void clear_int_arrays();

    void complete_ref_arrays();
    void complete_int_arrays();

    void recompute_index_maps();

    void add_triangle(const Ref&);
    void add_vertex(const Ref&);
    void add_edge(const Ref&);

    // these members must be used to allocate new triangles and edges
    // since specializations of TriangulatedSurface might need to
    // override these to produce triangles and edges with interpolation
    // data.
    virtual Triangle* newTriangle(const Ref&,
                                  const Ref&,
                                  const Ref&,
                                  int orientation) const;
    virtual Edge* newEdge(const Ref&,const Ref&) const;

    // this map of edges to vertices is used to construct the surface
    std::map,std::set > > _tmp_edges;
  public:
    TriangulatedSurface();
    TriangulatedSurface(const Ref&);
    virtual ~TriangulatedSurface();

    // control printing
    int verbose() const { return _verbose; }
    void verbose(int v) { _verbose = v; }

    // set up an integrator
    void set_integrator(const Ref&);
    void set_fast_integrator(const Ref&);
    void set_accurate_integrator(const Ref&);
    virtual Ref integrator(int itri);
    virtual Ref fast_integrator(int itri);
    virtual Ref accurate_integrator(int itri);

    // construct the surface
    void add_triangle(const Ref&,
                      const Ref&,
                      const Ref&);
    Ref find_edge(const Ref&, const Ref&);
    virtual void complete_surface();

    // clean up the surface
    virtual void remove_short_edges(double cutoff_length = 1.0e-6,
                                    const Ref &vol=0, double isoval=0.0);
    virtual void remove_slender_triangles(
                                    int remove_slender, double height_cutoff,
                                    int remove_small, double area_cutoff,
                                    const Ref &vol=0, double isoval=0.0);
    virtual void fix_orientation();
    virtual void clear();

    // get information from the object sets
    int nvertex() const { return _vertices.size(); };
    Ref vertex(int i) const { return _index_to_vertex[i]; };
    int vertex_index(const Ref &o) {
      std::map,int>::iterator i = _vertex_to_index.find(o);
      if (i != _vertex_to_index.end()) return i->second;
      return -1;
    }
    int nedge() const { return _edges.size(); };
    Ref edge(int i) const { return _index_to_edge[i]; };
    int edge_index(const Ref &o) {
      std::map,int>::iterator i = _edge_to_index.find(o);
      if (i != _edge_to_index.end()) return i->second;
      return -1;
    }
    int ntriangle() const { return _triangles.size(); };
    Ref triangle(int i) const { return _index_to_triangle[i]; }
    int triangle_index(const Ref &o) {
      std::map,int>::iterator i = _triangle_to_index.find(o);
      if (i != _triangle_to_index.end()) return i->second;
      return -1;
    }

    // information from the index mappings
    int triangle_vertex(int i,int j) const { return _triangle_vertex[i][j]; };
    int triangle_edge(int i,int j) const { return _triangle_edge[i][j]; };
    int edge_vertex(int i,int j) const { return _edge_vertex[i][j]; };

    // associate values with vertices
    //void compute_colors(Volume&);
    void compute_values(Ref&);

    // properties of the surface
    virtual double flat_area(); // use flat triangles
    virtual double flat_volume(); // use flat triangles
    virtual double area();
    virtual double volume();

    // output of the surface
    virtual void print(std::ostream&o=ExEnv::out0()) const;
    virtual void print_vertices_and_triangles(std::ostream&o=ExEnv::out0()) const;
    virtual void print_geomview_format(std::ostream&o=ExEnv::out0()) const;
    virtual void render(const Ref &render);

    // print information about the topology
    void topology_info(std::ostream&o=ExEnv::out0());
    void topology_info(int nvertex, int nedge, int ntri, std::ostream&o=ExEnv::out0());
};


class TriangulatedSurfaceIntegrator {
  private:
    Ref _ts;
    int _itri;
    int _irs;
    double _r;
    double _s;
    double _weight;
    double _surface_element;
    Ref _current;
    SCVector3 _dA;
    Ref (TriangulatedSurface::*_integrator)(int itri);
    Ref _grp;
  public:
    TriangulatedSurfaceIntegrator();
    // the surface cannot be changed until this is destroyed
    TriangulatedSurfaceIntegrator(const Ref&);
    ~TriangulatedSurfaceIntegrator();
    // Objects initialized by these operators are not automatically
    // updated.  This must be done with the update member.
    // The _grp is not copied.
    void operator = (const TriangulatedSurfaceIntegrator&);
    TriangulatedSurfaceIntegrator(const TriangulatedSurfaceIntegrator&i) {
        operator = (i);
      }
    // Return the number of integration points.
    int n();
    // Assign the surface.  Don't do this while iterating.
    void set_surface(const Ref&);
    // returns the number of the vertex in the current triangle
    int vertex_number(int i);
    inline double r() const { return _r; }
    inline double s() const { return _s; }
    inline double w() const { return _weight*_surface_element; }
    double surface_element() const { return _surface_element; }
    double weight() const { return _weight; }
    const SCVector3& dA() const { return _dA; }
    Ref current();
    // Tests to see if this point is valid, if it is then
    // _r, _s, etc are computed and 1 is returned.
    int update();
    // This can be used to loop through unique pairs of points.
    // The argument should be a TriangulatedSurfaceIntegrator for
    // the same surface as this.
    int operator < (TriangulatedSurfaceIntegrator&i) {
        update();
        return _itrii._itri?0:(_irs*_integrator)(_itri)->n(); }
    void distribute(const Ref &);
    void use_fast_integrator();
    void use_accurate_integrator();
    void use_default_integrator();
};

class TriangulatedImplicitSurface: public TriangulatedSurface {
  private:
    // The surface is defined as an isosurface of the volume vol_.
    Ref vol_;
    double isovalue_;

    int fix_orientation_;
    int remove_short_edges_;
    double short_edge_factor_;
    int remove_slender_triangles_;
    double slender_triangle_factor_;
    int remove_small_triangles_;
    double small_triangle_factor_;
    double resolution_;

    int order_;

    int inited_;
  public:
    TriangulatedImplicitSurface(const Ref&);
    ~TriangulatedImplicitSurface();

    Ref volume_object() const { return vol_; }
    double isovalue() const { return isovalue_; }

    void init();
    int inited() const { return inited_; }
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/isosurf/surfor.cc�����������������������������������������������������������0000644�0013352�0000144�00000011150�07556130162�017644� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// surfor.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

#include 
#include 

using namespace std;
using namespace sc;

void
TriangulatedSurface::fix_orientation()
{
  int i,j;
  std::set >::iterator I;
  int nflip = 0;
  
  int ne = nedge();
  int ntri = ntriangle();
  Ref *edge_to_triangle0;
  Ref *edge_to_triangle1;
  edge_to_triangle0 = new Ref[ne];
  edge_to_triangle1 = new Ref[ne];

  for (I = _triangles.begin(); I != _triangles.end(); I++) {
      Ref tri = *I;
      for (j=0; j<3; j++) {
          Ref e = tri->edge(j);
          int e_index = _edge_to_index[e];
          if (edge_to_triangle0[e_index].null()) {
              edge_to_triangle0[e_index] = tri;
            }
          else if (edge_to_triangle1[e_index].null()) {
              edge_to_triangle1[e_index] = tri;
            }
          else {
              ExEnv::errn() << "TriangulatedSurface::fix_orientation:"
                   << " more than two triangles to an edge" << endl;
              abort();
            }
        }
    }

  std::set > unfixed;
  std::set > fixed;
  std::set > finished;

  unfixed.insert(_triangles.begin(), _triangles.end());

  while (unfixed.size()) {
      // define unfixed.first()'s orientation to be the fixed orientation
      std::set >::iterator first = unfixed.begin();
      fixed.insert(*first);
      unfixed.erase(*first);
      while (fixed.size()) {
          Ref tri = *fixed.begin();
          // make all neighbors of tri oriented the same as tri
          for (i=0; i<3; i++) {
              Ref e = tri->edge(i);
              int e_index = _edge_to_index[e];
              Ref othertri;
              if (edge_to_triangle0[e_index] == tri) {
                  othertri = edge_to_triangle1[e_index];
                }
              else {
                  othertri = edge_to_triangle0[e_index];
                }
              for (j=0; j<3; j++) {
                  if (othertri->edge(j) == e) break;
                }
              if (j == 3) {
                  ExEnv::errn() << "TriangulatedSurface::fix_orientation: "
                       << " edge_to_triangle wrong" << endl;
                  abort();
                }
              if (tri->orientation(i) == othertri->orientation(j)) {
                  if (unfixed.find(othertri) != unfixed.end()) {
                      unfixed.erase(othertri);
                      fixed.insert(othertri);
                      othertri->flip();
                      nflip++;
                    }
                  else {
                      ExEnv::errn() << "TriangulatedSurface::fix_orientation:"
                           << " tried to flip a fixed triangle" << endl;
                      abort();
                    }
                }
              else if (unfixed.find(othertri) != unfixed.end()) {
                  unfixed.erase(othertri);
                  fixed.insert(othertri);
                }
            }
          // by this point all of tri's neighbors have had their
          // orientation fixed to match that of tri
          fixed.erase(tri);
          finished.insert(tri);
        }
    }

  if (_verbose) {
      ExEnv::outn()
          << scprintf("%d out of %d triangles were flipped\n", nflip, ntri);
    }

  // just in case
  for (i=0; i
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

#include 

#include 
#include 

using namespace std;
using namespace sc;

void
TriangulatedSurface::remove_short_edges(double length_cutoff,
                                        const Ref &vol, double isoval)
{
  int j,k;
  std::set >::iterator it,jt,kt;
  std::set >::iterator ie,je;

  int surface_was_completed = _completed_surface;

  if (!_completed_surface) {
      complete_ref_arrays();
    }
  else {
      clear_int_arrays();
    }

  _have_values = 0;
  _values.clear();
  
  if (_verbose) {
      ExEnv::outn() << "TriangulatedSurface::remove_short_edges:" << endl
           << "initial: ";
      topology_info();
    }

  int deleted_edges_length;
  do {
      std::set > deleted_triangles;
      std::set > deleted_edges;
      std::set > deleted_vertices;

      std::set > new_triangles;
      std::set > new_edges;
      std::set > new_vertices;

      // a vertex to set-of-connected-triangles map
      std::map,std::set > > connected_triangle_map;
      for (it = _triangles.begin(); it != _triangles.end(); it++) {
          Ref tri = *it;
          for (j = 0; j<3; j++) {
              Ref v  = tri->vertex(j);
              connected_triangle_map[v].insert(tri);
            }
        }

      // a vertex to set-of-connected-edges map
      std::map,std::set > > connected_edge_map;
      for (ie = _edges.begin(); ie != _edges.end(); ie++) {
          Ref e = *ie;
          for (j = 0; j<2; j++) {
              Ref v = e->vertex(j);
              connected_edge_map[v].insert(e);
            }
        }
  
      for (ie = _edges.begin(); ie != _edges.end(); ie++) {
          Ref edge = *ie;
          double length = edge->straight_length();
          if (length < length_cutoff) {
              std::set > connected_triangles;
              Ref v0 = edge->vertex(0);
              Ref v1 = edge->vertex(1);
              connected_triangles.insert(connected_triangle_map[v0].begin(),
                                         connected_triangle_map[v0].end());
              connected_triangles.insert(connected_triangle_map[v1].begin(),
                                         connected_triangle_map[v1].end());
              int skip = 0;
              for (jt = connected_triangles.begin();
                   jt != connected_triangles.end();
                   jt++) {
                  Ref tri = *jt;
                  if (tri->edge(0)->straight_length() < length
                      ||tri->edge(1)->straight_length() < length
                      ||tri->edge(2)->straight_length() < length
                      ||deleted_triangles.find(tri)!=deleted_triangles.end()) {
                      skip = 1;
                      break;
                    }
                }
              if (skip) continue;
              deleted_triangles.insert(connected_triangles.begin(),
                                       connected_triangles.end());
	      v0 = edge->vertex(0);
	      v1 = edge->vertex(1);
              deleted_vertices.insert(v0);
              deleted_vertices.insert(v1);
              // find all of the edges connected to the short edge
              // (including the short edge)
              std::set > connected_edges;
	      v0 = edge->vertex(0);
	      v1 = edge->vertex(1);
              connected_edges.insert(connected_edge_map[v0].begin(),
                                     connected_edge_map[v0].end());
              connected_edges.insert(connected_edge_map[v1].begin(),
                                     connected_edge_map[v1].end());
              deleted_edges.insert(connected_edges.begin(),
                                   connected_edges.end());
              // find the edges forming the perimeter of the deleted triangles
              // (these are used to form the new triangles)
              std::set > perimeter_edges;
              int embedded_triangle = 0;
              for (jt = connected_triangles.begin();
                   jt != connected_triangles.end();
                   jt++) {
                  Ref tri = *jt;
                  for (j=0; j<3; j++) {
                      Ref e = tri->edge(j);
                      if (connected_edges.find(e) == connected_edges.end()) {
                          // check to see if another triangle has claimed
                          // that this edge is a perimeter edge.  if so
                          // then this isn't a perimeter edge after all
                          // and it must be deleted.  this also implies
                          // that there is at least one triangle that
                          // has no perimeter edge.  these triangles and
                          // their nonperimeter vertices must be
                          // deleted.
                          Ref e = tri->edge(j);
                          if (perimeter_edges.find(e)
                              != perimeter_edges.end()) {
                              perimeter_edges.erase(e);
                              deleted_edges.insert(e);
                              embedded_triangle = 1;
                            }
                          else {
                              perimeter_edges.insert(e);
                            }
                        }
                    }
                }
              // if a triangle is embedded make sure its vertices are
              // all deleted.  (the triangle itself should already be
              // connected and thus deleted).
              if (embedded_triangle) {
                  // make a list of vertices on the perimeter (so i
                  // don't delete them
                  std::set > perimeter_vertices;
                  for (je = perimeter_edges.begin();
                       je != perimeter_edges.end();
                       je++) {
                      Ref e = *je;
                      for (j=0; j<2; j++) {
                          Ref v = e->vertex(j);
                          perimeter_vertices.insert(v);
                        }
                    }
                  // find the embedded_triangle
                  for (jt = connected_triangles.begin();
                       jt != connected_triangles.end();
                       jt++) {
                      Ref tri = *jt;
                      // see if this triangle is embedded
                      for (j=0; j<3; j++) {
                          Ref e = tri->edge(j);
                          if (perimeter_edges.find(e) != perimeter_edges.end())
                              break;
                        }
                      // if embedded then delete the triangle's vertices
                      if (j==3) {
                          for (j=0; j<3; j++) {
                              Ref v = tri->vertex(j);
                              if (perimeter_vertices.find(v) == perimeter_vertices.end())
                                  deleted_vertices.insert(v);
                            }
                        }
                    }
                }
              // find a new point that replaces the deleted edge
              // (for now use one of the original, since it must lie on the
              // analytic surface)
              Ref replacement_vertex = edge->vertex(0);
              // however, if we have a volume, find a new vertex on
              // the analytic surface near the center of the edge
              if (vol.nonnull()) {
                  SCVector3 point, norm;
                  int hn = edge->interpolate(0.5,point,norm,vol,isoval);
                  replacement_vertex = new Vertex(point);
                  if (hn) replacement_vertex->set_normal(norm);
                }
              new_vertices.insert(replacement_vertex);
              // for each vertex on the perimeter form a new edge to the
              // replacement vertex
              std::map,Ref > new_edge_map;
              for (je = perimeter_edges.begin(); je!=perimeter_edges.end();
                   je++) {
                  Ref e = *je;
                  for (k = 0; k<2; k++) {
                      Ref v = e->vertex(k);
                      if (new_edge_map.find(v) == new_edge_map.end()) {
                          Ref new_e = newEdge(
                              replacement_vertex,
                              v
                              );
                          new_edge_map[v] = new_e;
                          new_edges.insert(new_e);
                        }
                    }
                }
              // for each edge on the perimeter form a new triangle with the
              // replacement vertex
              for (je = perimeter_edges.begin(); je != perimeter_edges.end();
                   je++) {
                  Ref e1 = *je;
                  Ref v0 = e1->vertex(0);
                  Ref v1 = e1->vertex(1);
                  Ref e2 = new_edge_map[v0];
                  Ref e3 = new_edge_map[v1];
                  if (e1.null() || e2.null() || e3.null()) {
                      ExEnv::errn() << "TriangulatedSurface::remove_short_edges: "
                           << "building new triangle but edges are null:"
                           << endl;
                      if (e1.null()) ExEnv::errn() << "  e1" << endl;
                      if (e2.null()) ExEnv::errn() << "  e2" << endl;
                      if (e3.null()) ExEnv::errn() << "  e3" << endl;
                      abort();
                    }
                  // Compute the correct orientation of e1 within the new
                  // triangle, by finding the orientation within the old
                  // triangle.
                  int orientation = 0;
                  for (kt = connected_triangles.begin();
                       kt != connected_triangles.end();
                       kt++) {
                      if ((*kt)->contains(e1)) {
                          orientation
                              = (*kt)->orientation(e1);
                          break;
                        }
                    }
                  Ref newtri(newTriangle(e1,e2,e3,orientation));
                  new_triangles.insert(newtri);
                }
              //ExEnv::outn() << "WARNING: only one short edge removed" << endl;
              //break;
            }
        }

      erase_elements_by_value(_triangles,
                              deleted_triangles.begin(),
                              deleted_triangles.end());

      erase_elements_by_value(_edges,
                              deleted_edges.begin(),
                              deleted_edges.end());

      erase_elements_by_value(_vertices,
                              deleted_vertices.begin(),
                              deleted_vertices.end());

      _triangles.insert(new_triangles.begin(), new_triangles.end());
      _edges.insert(new_edges.begin(), new_edges.end());
      _vertices.insert(new_vertices.begin(), new_vertices.end());

      if (_verbose) {
          topology_info();
        }

      deleted_edges_length = deleted_edges.size();
      //ExEnv::outn() << "WARNING: one pass short edge removal" << endl;
      //deleted_edges_length = 0; // do one pass
    } while(deleted_edges_length != 0);

  // fix the index maps
  recompute_index_maps();

  // restore the int arrays if they were there to begin with
  if (surface_was_completed) {
      complete_int_arrays();
      _completed_surface = 1;
    }

  if (_verbose) {
      ExEnv::outn() << "final: ";
      topology_info();
    }
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/isosurf/surfst.cc�����������������������������������������������������������0000644�0013352�0000144�00000044252�07556130162�017663� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// surfst.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 

#include 

#include 
#include 

using namespace std;
using namespace sc;

#ifndef WRITE_OOGL // this is useful for debugging this routine
#define WRITE_OOGL 1
#endif

#if WRITE_OOGL
#include 
#include 
#endif

void
TriangulatedSurface::remove_slender_triangles(
    int remove_slender, double height_cutoff,
    int remove_small, double area_cutoff,
    const Ref &vol, double isoval)
{
  int i,j,k;
  std::set >::iterator it,jt,kt;
  std::set >::iterator ie,je,ke;
  std::set >::iterator iv,jv;

  int surface_was_completed = _completed_surface;

  if (!_completed_surface) {
      complete_ref_arrays();
    }
  else {
      clear_int_arrays();
    }

  _have_values = 0;
  _values.clear();
  
  if (_verbose) {
      ExEnv::outn() << "TriangulatedSurface::remove_slender_triangles:" << endl
           << "initial: ";
      topology_info();
    }

#if WRITE_OOGL
  if (_debug) {
      render(new OOGLRender("surfstinit.oogl"));
    }
#endif

  int deleted_edges_length;
  do {
      std::set > deleted_triangles;
      std::set > deleted_edges;
      std::set > deleted_vertices;

      std::set > vertices_of_deleted_triangles;

      std::set > new_triangles;
      std::set > new_edges;
      std::set > new_vertices;

      // a vertex to set-of-connected-triangles map
      std::map,std::set > > connected_triangle_map;
      for (it = _triangles.begin(); it != _triangles.end(); it++) {
          Ref tri = *it;
          for (j = 0; j<3; j++) {
              Ref v  = tri->vertex(j);
              connected_triangle_map[v].insert(tri);
            }
        }

      // a vertex to set-of-connected-edges map
      std::map,std::set > > connected_edge_map;
      for (ie = _edges.begin(); ie != _edges.end(); ie++) {
          Ref e = *ie;
          for (j = 0; j<2; j++) {
              Ref v = e->vertex(j);
              connected_edge_map[v].insert(e);
            }
        }
  
      for (it = _triangles.begin(); it != _triangles.end(); it++) {
          Ref tri = *it;
          // find the heights of the vertices in tri
          double l[3], l2[3], h[3];
          for (j=0; j<3; j++) {
              l[j] = tri->edge(j)->straight_length();
              if (l[j] <= 0.0) {
                  ExEnv::errn() << "TriangulatedSurface::"
                       << "remove_slender_triangles: bad edge length"
                       << endl;
                  abort();
                }
              l2[j] = l[j]*l[j];
            }
          double y = 2.0*(l2[0]*l2[1]+l2[0]*l2[2]+l2[1]*l2[2])
                     - l2[0]*l2[0] - l2[1]*l2[1] - l2[2]*l2[2];
          if (y < 0.0) y = 0.0;
          double x = 0.5*sqrt(y);
          for (j=0; j<3; j++) h[j] = x/l[j];

          // find the shortest height
          int hmin;
          if (h[0] < h[1]) hmin = 0;
          else hmin = 1;
          if (h[2] < h[hmin]) hmin = 2;

          // see if the shortest height is below the cutoff
          if (remove_slender && h[hmin] < height_cutoff) {
              // find the vertex that gets eliminated
              Ref vertex;
              for (j=0; j<3; j++) {
                  if (tri->vertex(j) != tri->edge(hmin)->vertex(0)
                      &&tri->vertex(j) != tri->edge(hmin)->vertex(1)) {
                      vertex = tri->vertex(j);
                      break;
                    }
                }
              std::set > connected_triangles;
              connected_triangles = connected_triangle_map[vertex];

              // if one of the connected triangles has a vertex
              // in a deleted triangle, save this one until the
              // next pass
              int skip = 0;
              for (jt = connected_triangles.begin();
                   jt != connected_triangles.end();
                   jt++) {
                  Ref tri = *jt;
                  for (j=0; j<3; j++) {
                      Ref v = tri->vertex(j);
                      if (vertices_of_deleted_triangles.find(v)
                          != vertices_of_deleted_triangles.end()) {
                          skip = 1;
                          break;
                        }
                    }
                  if (skip) break;
                }
              if (skip) continue;

              // find all of the edges contained in the connected triangles
              std::set > all_edges;
              for (jt = connected_triangles.begin();
                   jt != connected_triangles.end();
                   jt++) {
                  Ref ctri = *jt;
                  Ref e0 = ctri->edge(0);
                  Ref e1 = ctri->edge(1);
                  Ref e2 = ctri->edge(2);
                  all_edges.insert(e0);
                  all_edges.insert(e1);
                  all_edges.insert(e2);
                }
              // find all of the edges connected to the deleted vertex
              // (including the short edge)
              std::set > connected_edges;
              connected_edges = connected_edge_map[vertex];
              // find the edges forming the perimeter of the deleted triangles
              // (these are used to form the new triangles)
              std::set > perimeter_edges;
              perimeter_edges = all_edges;
              erase_elements_by_value(perimeter_edges,
                                      connected_edges.begin(),
                                      connected_edges.end());

              // If deleting this point causes a flattened piece of
              // surface, reject it.  This is tested by checking for
              // triangles that have all vertices contained in the set
              // of vertices connected to the deleted vertex.
              std::set > connected_vertices;
              for (je = perimeter_edges.begin(); je != perimeter_edges.end();
                   je++) {
                  Ref e = *je;
                  Ref v0 = e->vertex(0);
                  Ref v1 = e->vertex(1);
                  connected_vertices.insert(v0);
                  connected_vertices.insert(v1);
                }
              std::set > triangles_connected_to_perimeter;
              for (jv = connected_vertices.begin();
                   jv != connected_vertices.end();
                   jv++) {
                  triangles_connected_to_perimeter.insert(
                      connected_triangle_map[*jv].begin(),
                      connected_triangle_map[*jv].end());
                }
              for (jt = triangles_connected_to_perimeter.begin();
                   jt != triangles_connected_to_perimeter.end();
                   jt++) {
                  Ref t = *jt;
                  Ref v0 = t->vertex(0);
                  Ref v1 = t->vertex(1);
                  Ref v2 = t->vertex(2);
                  if (connected_vertices.find(v0)!=connected_vertices.end()
                      &&connected_vertices.find(v1)!=connected_vertices.end()
                      &&connected_vertices.find(v2)!=connected_vertices.end())
                      {
                      skip = 1;
                      break;
                    }
                }
              if (skip) {
                  continue;
                }

              deleted_triangles.insert(connected_triangles.begin(),
                                       connected_triangles.end());
              deleted_vertices.insert(vertex);
              deleted_edges.insert(connected_edges.begin(),
                                   connected_edges.end());

              for (jt = deleted_triangles.begin();
                   jt != deleted_triangles.end();
                   jt++) {
                  Ref t = *jt;
                  for (j=0; j<2; j++) {
                      Ref v = t->vertex(j);
                      vertices_of_deleted_triangles.insert(v);
                    }
                }

              // find a new point that replaces the deleted vertex
              // (for now use one of the original, since it must lie on the
              // analytic surface)
              Ref replacement_vertex;
              Ref short_edge;
              if (hmin==0) {
                  if (l[1] < l[2]) short_edge = tri->edge(1);
                  else short_edge = tri->edge(2);
                }
              else if (hmin==1) {
                  if (l[0] < l[2]) short_edge = tri->edge(0);
                  else short_edge = tri->edge(2);
                }
              else {
                  if (l[0] < l[1]) short_edge = tri->edge(0);
                  else short_edge = tri->edge(1);
                }
              if (short_edge->vertex(0) == vertex) {
                  replacement_vertex = short_edge->vertex(1);
                }
              else {
                  replacement_vertex = short_edge->vertex(0);
                }
              new_vertices.insert(replacement_vertex);
              // for each vertex on the perimeter form a new edge to the
              // replacement vertex (unless the replacement vertex
              // is equal to the perimeter vertex)
              std::map,Ref > new_edge_map;
              for (je = perimeter_edges.begin(); je != perimeter_edges.end();
                   je++) {
                  Ref e = *je;
                  for (k = 0; k<2; k++) {
                      Ref v = e->vertex(k);
                      if (v == replacement_vertex) continue;
                      if (new_edge_map.find(v) == new_edge_map.end()) {
                          Ref new_e;
                          // if the edge already exists then use the
                          // existing edge
                          for (ke = perimeter_edges.begin();
                               ke != perimeter_edges.end();
                               ke++) {
                              Ref tmp = *ke;
                              if ((tmp->vertex(0) == replacement_vertex
                                   &&tmp->vertex(1) == v)
                                  ||(tmp->vertex(1) == replacement_vertex
                                     &&tmp->vertex(0) == v)) {
                                  new_e = tmp;
                                  break;
                                }
                            }
                          if (ke == perimeter_edges.end()) {
                              new_e = newEdge(replacement_vertex,
                                              v);
                            }
                          new_edge_map[v] = new_e;
                          new_edges.insert(new_e);
                        }
                    }
                }
              // for each edge on the perimeter form a new triangle with the
              // replacement vertex (unless the edge contains the replacement
              // vertex)
              for (je = perimeter_edges.begin(); je != perimeter_edges.end();
                   je++) {
                  Ref e1 = *je;
                  Ref v0 = e1->vertex(0);
                  Ref v1 = e1->vertex(1);
                  Ref e2 = new_edge_map[v0];
                  Ref e3 = new_edge_map[v1];
                  if (v0 == replacement_vertex
                      || v1 == replacement_vertex) continue;
                  // Compute the correct orientation of e1 within the new
                  // triangle, by finding the orientation within the old
                  // triangle.
                  int orientation = 0;
                  for (kt = connected_triangles.begin();
                       kt != connected_triangles.end();
                       kt++) {
                      if ((*kt)->contains(e1)) {
                          orientation
                              = (*kt)->orientation(e1);
                          break;
                        }
                    }
                  Ref newtri(newTriangle(e1,e2,e3,orientation));
                  new_triangles.insert(newtri);
                }
            }
        }

#if WRITE_OOGL
      if (_debug) {
          char filename[100];
          static int pass = 0;
          sprintf(filename, "surfst%04d.oogl", pass);
          ExEnv::outn() << scprintf("PASS = %04d\n", pass);
          Ref render = new OOGLRender(filename);
          Ref poly = new RenderedPolygons;
          poly->initialize(_vertices.size(), _triangles.size(),
                           RenderedPolygons::Vertex);
          // the number of triangles and edges touching a vertex
          int *n_triangle = new int[_vertices.size()];
          int *n_edge = new int[_vertices.size()];
          memset(n_triangle,0,sizeof(int)*_vertices.size());
          memset(n_edge,0,sizeof(int)*_vertices.size());
          std::set >::iterator it;
          std::set >::iterator ie;
          std::set >::iterator iv;
          std::map, int> vertex_to_index;
          int i = 0;
          for (iv = _vertices.begin(); iv != _vertices.end(); iv++, i++) {
              Ref v = *iv;
              vertex_to_index[v] = i;
              poly->set_vertex(i,
                               v->point()[0],
                               v->point()[1],
                               v->point()[2]);
              if (deleted_vertices.find(v) != deleted_vertices.end()) {
                  poly->set_vertex_rgb(i, 1.0, 0.0, 0.0);
                }
              else {
                  poly->set_vertex_rgb(i, 0.3, 0.3, 0.3);
                }
            }
          i = 0;
          for (it = _triangles.begin(); it != _triangles.end(); it++, i++) {
              Ref t = *it;
              int i0 = vertex_to_index[t->vertex(0)];
              int i1 = vertex_to_index[t->vertex(1)];
              int i2 = vertex_to_index[t->vertex(2)];
              n_triangle[i0]++;
              n_triangle[i1]++;
              n_triangle[i2]++;
              poly->set_face(i,i0,i1,i2);
            }
          for (ie = _edges.begin(); ie != _edges.end(); ie++, i++) {
              Ref e = *ie;
              int i0 = vertex_to_index[e->vertex(0)];
              int i1 = vertex_to_index[e->vertex(1)];
              n_edge[i0]++;
              n_edge[i1]++;
            }
          i = 0;
          for (iv = _vertices.begin(); iv != _vertices.end(); iv++, i++) {
              Ref v = *iv;
              if (n_triangle[i] != n_edge[i]) {
                  ExEnv::outn() << "found bad vertex"
                       << " nedge = " << n_edge[i]
                       << " ntriangle = " << n_triangle[i]
                       << endl;
                  if (deleted_vertices.find(v) != deleted_vertices.end()) {
                      poly->set_vertex_rgb(i, 1.0, 1.0, 0.0);
                    }
                  else {
                      poly->set_vertex_rgb(i, 0.0, 1.0, 0.0);
                    }
                }
            }
          render->render(poly.pointer());
          pass++;
          delete[] n_triangle;
          delete[] n_edge;
        }
#endif

      erase_elements_by_value(_triangles,
                              deleted_triangles.begin(),
                              deleted_triangles.end());
      erase_elements_by_value(_edges,
                              deleted_edges.begin(),
                              deleted_edges.end());
      erase_elements_by_value(_vertices,
                              deleted_vertices.begin(),
                              deleted_vertices.end());

      _triangles.insert(new_triangles.begin(), new_triangles.end());
      _edges.insert(new_edges.begin(), new_edges.end());
      _vertices.insert(new_vertices.begin(), new_vertices.end());

      if (_verbose) {
          ExEnv::outn() << "intermediate: ";
          topology_info();
        }

      deleted_edges_length = deleted_edges.size();
    } while(deleted_edges_length != 0);

  // fix the index maps
  _vertex_to_index.clear();
  _edge_to_index.clear();
  _triangle_to_index.clear();

  _index_to_vertex.clear();
  _index_to_edge.clear();
  _index_to_triangle.clear();

  _index_to_vertex.resize(_vertices.size());
  for (i=0, iv = _vertices.begin(); iv != _vertices.end(); i++, iv++) {
      _vertex_to_index[*iv] = i;
      _index_to_vertex[i] = *iv;
    }

  _index_to_edge.resize(_edges.size());
  for (i=0, ie = _edges.begin(); ie != _edges.end(); i++, ie++) {
      _edge_to_index[*ie] = i;
      _index_to_edge[i] = *ie;
    }

  _index_to_triangle.resize(_triangles.size());
  for (i=0, it = _triangles.begin(); it != _triangles.end(); i++, it++) {
      _triangle_to_index[*it] = i;
      _index_to_triangle[i] = *it;
    }

  // restore the int arrays if they were there to begin with
  if (surface_was_completed) {
      complete_int_arrays();
      _completed_surface = 1;
    }

  if (_verbose) {
      ExEnv::outn() << "final: ";
      topology_info();
    }
}


/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/isosurf/tmplinst.cc���������������������������������������������������������0000644�0013352�0000144�00000003676�07551331323�020211� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// tmplinst.cc - template instantations for isosurf
//
// Copyright (C) 1998 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef HAVE_CONFIG_H
#include 
#endif
#include 
#include 

#include 

using namespace sc;

#ifdef EXPLICIT_TEMPLATE_INSTANTIATION

template class vector >;
template class vector >;
template class vector >;

// Vertex
template class map, int>;
template class set >;

// Edge
template class map, int>;
template class set >;

// Triangle
template class map, int>;
template class set >;

// Shape
template class map, int>;
template class set >;

// (mixed)
template class map, set > >;
template class map, Ref >;
template class map, set > >;
#endif

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
������������������������������������������������������������������mpqc-2.3.1/src/lib/math/isosurf/triangle.cc���������������������������������������������������������0000644�0013352�0000144�00000036671�07556130162�020150� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// triangle.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

/////////////////////////////////////////////////////////////////////////
// Triangle
///////////////////////////////////////////////////////////////////////////
// Here is the layout of the vertices and edges in the triangles:         |
//                                                                        |
//                       vertex(1) (r=0, s=1)                             |
//                          +                                             |
//                         / \  _edges[1].vertex(_orientation1)           |
//                        /   \                                           |
//                       /     \                                          |
//                      /       \                                         |
//                     /         \                                        |
//                    /           \                                       |
//         _edges[0] /             \  _edges[1]                           |
//          (r = 0) /               \   (1-r-s = 0)                       |
//                 /                 \                                    |
//                /                   \                                   |
//               /                     \                                  |
//              /                       \ _edges[1].vertex(!_orientation1)|
//             /                         \                                |
//   vertex(0)+---------------------------+                               |
// (r=0, s=0)        _edges[2] (s = 0)      vertex(2) (r=1, s=0)          |
//                                                                        |
//  Zienkiewicz and Taylor, "The Finite Element Method", 4th Ed, Vol 1,   |
//  use                                                                   |
//      L1 = 1 - r - s                                                    |
//      L2 = r,                                                           |
//      L3 = s.                                                           |
//  I also use these below.                                               |
///////////////////////////////////////////////////////////////////////////

Triangle::Triangle(const Ref& v1, const Ref& v2, const Ref& v3,
                   unsigned int orientation0)
{
  _orientation0 = orientation0;

  _edges[0] = v1;
  _edges[1] = v2;
  _edges[2] = v3;

  // edge 0 corresponds to r = 0
  // edge 1 corresponds to (1-r-s) = 0
  // edge 2 corresponds to s = 0
  // edge 0 vertex _orientation0 is (r=0,s=0)
  // edge 1 vertex _orientation1 is (r=0,s=1)
  // edge 2 vertex _orientation2 is (r=1,s=0)
  // edge 0 vertex (1-_orientation0) is edge 1 vertex _orientation1
  // edge 1 vertex (1-_orientation1) is edge 2 vertex _orientation2
  // edge 2 vertex (1-_orientation2) is edge 0 vertex _orientation0

  Ref *e = _edges;

  // swap edges 1 and 2 if necessary
  if (e[0]->vertex(1-_orientation0) != e[1]->vertex(0)) {
      if (e[0]->vertex(1-_orientation0) != e[1]->vertex(1)) {
          e[1] = v3;
          e[2] = v2;
        }
    }

  // compute the orientation of _edge[1]
  if (e[0]->vertex(1-_orientation0) == e[1]->vertex(0)) {
      _orientation1 = 0;
    }
  else {
      _orientation1 = 1;
    }

  // compute the orientation of _edge[2]
  if (e[1]->vertex(1-_orientation1) == e[2]->vertex(0)) {
      _orientation2 = 0;
    }
  else {
      _orientation2 = 1;
    }

  // make sure that the triangle is really a triangle
  if ( e[0]->vertex(1-_orientation0) != e[1]->vertex(_orientation1)
       || e[1]->vertex(1-_orientation1) != e[2]->vertex(_orientation2)
       || e[2]->vertex(1-_orientation2) != e[0]->vertex(_orientation0))
    {
      ExEnv::errn() << "Triangle: given edges that don't form a triangle" << endl;
      abort();
    }

  _order = 1;
  _vertices = new Ref[3];

  _vertices[TriInterpCoef::ijk_to_index(_order, 0, 0)] = vertex(0);
  _vertices[TriInterpCoef::ijk_to_index(0, 0, _order)] = vertex(1);
  _vertices[TriInterpCoef::ijk_to_index(0, _order, 0)] = vertex(2);
}

Triangle::~Triangle()
{
  if (_vertices) delete[] _vertices;
}

Ref
Triangle::vertex(int i)
{
  return _edges[i]->vertex(orientation(i));
}

unsigned int
Triangle::orientation(const Ref& e) const
{
  if (e == _edges[0]) return orientation(0);
  if (e == _edges[1]) return orientation(1);
  return orientation(2);
}

int
Triangle::contains(const Ref& e) const
{
  if (_edges[0] == e) return 1;
  if (_edges[1] == e) return 1;
  if (_edges[2] == e) return 1;
  return 0;
}

double Triangle::flat_area()
{
  double a = _edges[0]->straight_length();
  double b = _edges[1]->straight_length();
  double c = _edges[2]->straight_length();
  double a2 = a*a;
  double b2 = b*b;
  double c2 = c*c;
  return 0.25 * sqrt( 2.0 * (c2*b2 + c2*a2 + a2*b2)
                      - c2*c2 - b2*b2 - a2*a2);
}

void Triangle::add_vertices(std::set >&set)
{
  for (int i=0; i<3; i++) set.insert(_edges[i]->vertex(orientation(i)));
}

void Triangle::add_edges(std::set >&set)
{
  for (int i=0; i<3; i++) set.insert(_edges[i]);
}

void
Triangle::interpolate(double r,double s,const Ref&result,SCVector3&dA)
{
  TriInterpCoefKey key(_order, r, s);
  Ref coef = new TriInterpCoef(key);
  interpolate(coef, r, s, result, dA);
}

void
Triangle::interpolate(const Ref& coef,
                      double r, double s,
                      const Ref&result, SCVector3&dA)
{
  unsigned int i, j, k;

  //double L1 = 1 - r - s;
  //double L2 = r;
  //double L3 = s;

  SCVector3 tmp(0.0);
  SCVector3 x_s(0.0);
  SCVector3 x_r(0.0);
  for (i=0; i<=_order; i++) {
      for (j=0; j <= _order-i; j++) {
          k = _order - i - j;
          int index = TriInterpCoef::ijk_to_index(i,j,k);
          tmp += coef->coef(i,j,k)*_vertices[index]->point();
          x_s += coef->sderiv(i,j,k)*_vertices[index]->point();
          x_r += coef->rderiv(i,j,k)*_vertices[index]->point();
        }
    }
  result->set_point(tmp);

  if (result->has_normal()) {
      for (i=0; i<_order; i++) {
          for (j=0; j <= _order-i; j++) {
              k = _order - i - j;
              int index = TriInterpCoef::ijk_to_index(i,j,k);
              tmp += coef->coef(i,j,k)*_vertices[index]->point();
            }
        }
      result->set_normal(tmp);
    }

  // Find the surface element
  dA = x_r.cross(x_s);
}

void
Triangle::interpolate(double r, double s,
                      const Ref&result, SCVector3&dA,
                      const Ref &vol, double isoval)
{
  // set up an initial dummy norm
  SCVector3 norm(0.0);
  result->set_normal(norm);

  // initial guess
  interpolate(r,s,result,dA);

  // now refine that guess
  SCVector3 trialpoint = result->point();
  SCVector3 trialnorm = result->normal();
  SCVector3 newpoint;
  vol->solve(trialpoint,trialnorm,isoval,newpoint);
  // compute the true normal
  vol->set_x(newpoint);
  if (vol->gradient_implemented()) {
      vol->get_gradient(trialnorm);
    }
  trialnorm.normalize();
  result->set_point(newpoint);
  result->set_normal(trialnorm);
}

void
Triangle::flip()
{
  _orientation0 = _orientation0?0:1;
  _orientation1 = _orientation1?0:1;
  _orientation2 = _orientation2?0:1;
}

void
Triangle::set_order(int order, const Ref&vol, double isovalue)
{
  if (order > max_order) {
      ExEnv::errn() << scprintf("Triangle::set_order: max_order = %d but order = %d\n",
                       max_order, order);
      abort();
    }

  unsigned int i, j, k;

  if (edge(0)->order() != order
      ||edge(1)->order() != order
      ||edge(2)->order() != order) {
      ExEnv::errn() << "Triangle::set_order: edge order doesn't match" << endl;
      abort();
    }

  _order = order;
  delete[] _vertices;

  _vertices = new Ref[TriInterpCoef::order_to_nvertex(_order)];

  // fill in the corner vertices
  _vertices[TriInterpCoef::ijk_to_index(_order, 0, 0)] = vertex(0);
  _vertices[TriInterpCoef::ijk_to_index(0, 0, _order)] = vertex(1);
  _vertices[TriInterpCoef::ijk_to_index(0, _order, 0)] = vertex(2);

  // fill in the interior edge vertices
  for (i = 1; i < _order; i++) {
      j = _order - i;
      _vertices[TriInterpCoef::ijk_to_index(0, i, j)]
          = _edges[1]->interior_vertex(_orientation1?i:j);
      _vertices[TriInterpCoef::ijk_to_index(j, 0, i)]
          = _edges[0]->interior_vertex(_orientation0?i:j);
      _vertices[TriInterpCoef::ijk_to_index(i, j, 0)]
          = _edges[2]->interior_vertex(_orientation2?i:j);
    }

  const SCVector3& p0 = vertex(0)->point();
  const SCVector3& p1 = vertex(1)->point();
  const SCVector3& p2 = vertex(2)->point();
  const SCVector3& norm0 = vertex(0)->normal();
  const SCVector3& norm1 = vertex(1)->normal();
  const SCVector3& norm2 = vertex(2)->normal();

  for (i=0; i<=_order; i++) {
      double I = (1.0*i)/_order;
      for (j=0; j<=_order-i; j++) {
          SCVector3 trialpoint;
          SCVector3 trialnorm;
          SCVector3 newpoint;
          double J = (1.0*j)/_order;
          k = _order - i - j;
          if (!i || !j || !k) continue; // interior point check
          double K = (1.0*k)/_order;
          int index = TriInterpCoef::ijk_to_index(i,j,k);
          // this get approximate vertices and normals
          trialpoint = I*p0 + J*p1 + K*p2;
          trialnorm = I*norm0 + J*norm1 + K*norm2;
          // now refine that guess
          vol->solve(trialpoint,trialnorm,isovalue,newpoint);
          // compute the true normal
          vol->set_x(newpoint);
          if (vol->gradient_implemented()) {
              vol->get_gradient(trialnorm);
            }
          trialnorm.normalize();
          _vertices[index] = new Vertex(newpoint,trialnorm);
        }
    }
}

/////////////////////////////////////////////////////////////////////////
// TriangleIntegrator

static ClassDesc TriangleIntegrator_cd(
  typeid(TriangleIntegrator),"TriangleIntegrator",1,"public DescribedClass",
  0, create, 0);

TriangleIntegrator::TriangleIntegrator(int order):
  _n(order)
{
  _r = new double [_n];
  _s = new double [_n];
  _w = new double [_n];
  coef_ = 0;
}

TriangleIntegrator::TriangleIntegrator(const Ref& keyval)
{
  _n = keyval->intvalue("n");
  if (keyval->error() != KeyVal::OK) {
      _n = 7;
    }
  _r = new double [_n];
  _s = new double [_n];
  _w = new double [_n];
  coef_ = 0;
}

TriangleIntegrator::~TriangleIntegrator()
{
  delete[] _r;
  delete[] _s;
  delete[] _w;
  clear_coef();
}

void
TriangleIntegrator::set_n(int n)
{
  delete[] _r;
  delete[] _s;
  delete[] _w;
  _n = n;
  _r = new double [_n];
  _s = new double [_n];
  _w = new double [_n];
  clear_coef();
}

void
TriangleIntegrator::set_w(int i,double w)
{
  _w[i] = w;
}

void
TriangleIntegrator::set_r(int i,double r)
{
  _r[i] = r;
}

void
TriangleIntegrator::set_s(int i,double s)
{
  _s[i] = s;
}

void
TriangleIntegrator::init_coef()
{
  int i, j;

  clear_coef();

  coef_ = new Ref*[Triangle::max_order];
  for (i=0; i[_n];
      for (j=0; j<_n; j++) {
          TriInterpCoefKey key(i+1,_r[j],_s[j]);
          coef_[i][j] = new TriInterpCoef(key);
        }
    }
}

void
TriangleIntegrator::clear_coef()
{
  int i, j;

  if (coef_) {
      for (i=0; i, 0);

GaussTriangleIntegrator::GaussTriangleIntegrator(const Ref& keyval):
  TriangleIntegrator(keyval)
{
  ExEnv::out0() << "Created a GaussTriangleIntegrator with n = " << n() << endl;
  init_rw(n());
  init_coef();
}

GaussTriangleIntegrator::GaussTriangleIntegrator(int order):
  TriangleIntegrator(order)
{
  init_rw(n());
  init_coef();
}

void
GaussTriangleIntegrator::set_n(int n)
{
  TriangleIntegrator::set_n(n);
  init_rw(n);
  init_coef();
}

void
GaussTriangleIntegrator::init_rw(int order)
{
  if (order == 1) {
      set_r(0, 1.0/3.0);
      set_s(0, 1.0/3.0);
      set_w(0, 1.0);
    }
  else if (order == 3) {
      set_r(0, 1.0/6.0);
      set_r(1, 2.0/3.0);
      set_r(2, 1.0/6.0);
      set_s(0, 1.0/6.0);
      set_s(1, 1.0/6.0);
      set_s(2, 2.0/3.0);
      set_w(0, 1.0/3.0);
      set_w(1, 1.0/3.0);
      set_w(2, 1.0/3.0);
    }
  else if (order == 4) {
      set_r(0, 1.0/3.0);
      set_r(1, 1.0/5.0);
      set_r(2, 3.0/5.0);
      set_r(3, 1.0/5.0);
      set_s(0, 1.0/3.0);
      set_s(1, 1.0/5.0);
      set_s(2, 1.0/5.0);
      set_s(3, 3.0/5.0);
      set_w(0, -27.0/48.0);
      set_w(1, 25.0/48.0);
      set_w(2, 25.0/48.0);
      set_w(3, 25.0/48.0);
    }
  else if (order == 6) {
      set_r(0, 0.091576213509771);
      set_r(1, 0.816847572980459);
      set_r(2, r(0));
      set_r(3, 0.445948490915965);
      set_r(4, 0.108103018168070);
      set_r(5, r(3));
      set_s(0, r(0));
      set_s(1, r(0));
      set_s(2, r(1));
      set_s(3, r(3));
      set_s(4, r(3));
      set_s(5, r(4));
      set_w(0, 0.109951743655322);
      set_w(1, w(0));
      set_w(2, w(0));
      set_w(3, 0.223381589678011);
      set_w(4, w(3));
      set_w(5, w(3));
    }
  else if (order == 7) {
      set_r(0, 1.0/3.0);
      set_r(1, 0.101286507323456);
      set_r(2, 0.797426985353087);
      set_r(3, r(1));
      set_r(4, 0.470142064105115);
      set_r(5, 0.059715871789770);
      set_r(6, r(4));
      set_s(0, r(0));
      set_s(1, r(1));
      set_s(2, r(1));
      set_s(3, r(2));
      set_s(4, r(4));
      set_s(5, r(4));
      set_s(6, r(5));
      set_w(0, 0.225);
      set_w(1, 0.125939180544827);
      set_w(2, w(1));
      set_w(3, w(1));
      set_w(4, 0.132394152788506);
      set_w(5, w(4));
      set_w(6, w(4));
    }
  else {
      ExEnv::errn() << "GaussTriangleIntegrator: invalid order " << order << endl;
      abort();
    }

  // scale the weights by the area of the unit triangle
  for (int i=0; i
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _math_isosurf_triangle_h
#define _math_isosurf_triangle_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 

namespace sc {

class Triangle: public RefCount {
  protected:
    // these break gcc 2.5.8
    //unsigned int _order:5;
    //unsigned int _orientation0:1;
    //unsigned int _orientation1:1;
    //unsigned int _orientation2:1;
    //unsigned char _order;
    //unsigned char _orientation0;
    //unsigned char _orientation1;
    //unsigned char _orientation2;
    unsigned int _order;
    unsigned int _orientation0;
    unsigned int _orientation1;
    unsigned int _orientation2;
    Ref _edges[3];
    Ref *_vertices;
  public:
    enum {max_order = 10};

    Triangle(const Ref& v1, const Ref& v2, const Ref& v3,
             unsigned int orient0 = 0);
    Ref edge(int i) { return _edges[i]; };
    int contains(const Ref&) const;
    unsigned int orientation(int i) const
    {
      return i==0?_orientation0:i==1?_orientation1:_orientation2;
    }
    unsigned int orientation(const Ref&) const;
    ~Triangle();
    void add_edges(std::set >&);
    void add_vertices(std::set >&);

    // returns the surface area element
    // 0<=r<=1, 0<=s<=1, 0<=r+s<=1
    // Ref is the intepolated vertex (both point and normal)
    void interpolate(const Ref&,
                     double r,double s,const Ref&v, SCVector3& dA);
    void interpolate(double r,double s,const Ref&v, SCVector3& dA);
    void interpolate(double r,double s,const Ref&v, SCVector3& dA,
                     const Ref &vol, double isovalue);

    // returns a corner vertex from the triangle
    // i = 0 is the (0,0) vertex (or L1 = 1, L2 = 0, L3 = 0)
    // i = 1 is the (r=1,s=0) vertex (or L1 = 0, L2 = 1, L3 = 0)
    // i = 2 is the (r=0,s=1) vertex (or L1 = 0, L2 = 0, L3 = 1)
    Ref vertex(int i);

    double flat_area();

    // flip the orientation
    void flip();

    unsigned int order() const { return _order; }

    void set_order(int order, const Ref&vol,double isovalue);
};



class TriangleIntegrator: public DescribedClass {
  private:
    int _n;
    double* _r;
    double* _s;
    double* _w;
    // precomputed interpolation coefficients for triangles of various orders
    Ref **coef_; // max_order by _n
  protected:
    void set_r(int i,double r);
    void set_s(int i,double s);
    void set_w(int i,double w);
    void init_coef();
    void clear_coef();
  public:
    TriangleIntegrator(const Ref&);
    TriangleIntegrator(int n);
    virtual ~TriangleIntegrator();
    inline double w(int i) { return _w[i]; }
    inline double r(int i) { return _r[i]; }
    inline double s(int i) { return _s[i]; }
    inline int n() { return _n; }
    virtual void set_n(int n);
    Ref coef(int order, int i) { return coef_[order-1][i]; }
};


class GaussTriangleIntegrator: public TriangleIntegrator {
  private:
    void init_rw(int order);
  public:
    GaussTriangleIntegrator(const Ref&);
    GaussTriangleIntegrator(int order);
    ~GaussTriangleIntegrator();
    void set_n(int n);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/isosurf/tricoef.cc����������������������������������������������������������0000644�0013352�0000144�00000007261�07452522325�017770� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// tricoef.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 

using namespace sc;

/////////////////////////////////////////////////////////////////////////
// Utility functions

static inline void
init_coef_deriv(double L, int order, double *Lcoef, double *Lcoefderiv)
{
  int i;
  Lcoef[0] = 1.0;
  Lcoefderiv[0] = 0.0;
  double spacing = 1.0/order;
  for (i=1; i<=order; i++) {
      Lcoef[i] = Lcoef[i-1] * (L - (i-1)*spacing)/(i*spacing);
      Lcoefderiv[i] = Lcoefderiv[i-1] * (L - (i-1)*spacing)/(i*spacing)
                      + Lcoef[i-1]/(i*spacing);
    }
}


/////////////////////////////////////////////////////////////////////////
// The TriInterpCoef Utility Class

TriInterpCoef::TriInterpCoef(const TriInterpCoefKey& key)
{
  int i,j,k;

  int order = key.order();
  double L1 = key.L1();
  double L2 = key.L2();
  double L3 = key.L3();
  int n = order_to_nvertex(order);
  coef_ = new double[n];
  rderiv_ = new double[n];
  sderiv_ = new double[n];

  double L1coef[Triangle::max_order+1];
  double L2coef[Triangle::max_order+1];
  double L3coef[Triangle::max_order+1];

  double L1coefderiv[Triangle::max_order+1];
  double L2coefderiv[Triangle::max_order+1];
  double L3coefderiv[Triangle::max_order+1];

  init_coef_deriv(L1, order, L1coef, L1coefderiv);
  init_coef_deriv(L2, order, L2coef, L2coefderiv);
  init_coef_deriv(L3, order, L3coef, L3coefderiv);

  // the r derivatives
  double L1coef_r[Triangle::max_order+1];
  double L2coef_r[Triangle::max_order+1];
  double L3coef_r[Triangle::max_order+1];

  // the s derivatives
  double L1coef_s[Triangle::max_order+1];
  double L2coef_s[Triangle::max_order+1];
  double L3coef_s[Triangle::max_order+1];

  // convert into r and s derivatives
  for (i=0; i<=order; i++) {
      L1coef_r[i] = -L1coefderiv[i];
      L1coef_s[i] = -L1coefderiv[i];
      L2coef_r[i] =  L2coefderiv[i];
      L2coef_s[i] =  0.0;
      L3coef_r[i] =  0.0;
      L3coef_s[i] =  L3coefderiv[i];
    }

  for (i=0; i<=order; i++) {
      for (j=0; j <= order-i; j++) {
          k = order - i - j;
          coef(i,j,k) = L1coef[i]*L2coef[j]*L3coef[k];
          sderiv(i,j,k) = L1coef_s[i]*L2coef[j]*L3coef[k]
                         +L1coef[i]*L2coef_s[j]*L3coef[k]
                         +L1coef[i]*L2coef[j]*L3coef_s[k];
          rderiv(i,j,k) = L1coef_r[i]*L2coef[j]*L3coef[k]
                         +L1coef[i]*L2coef_r[j]*L3coef[k]
                         +L1coef[i]*L2coef[j]*L3coef_r[k];
        }
    }
}

TriInterpCoef::~TriInterpCoef()
{
  delete[] coef_;
  delete[] rderiv_;
  delete[] sderiv_;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/isosurf/tricoef.h�����������������������������������������������������������0000644�0013352�0000144�00000005117�07452522325�017630� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// tricoef.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _math_isosurf_tricoef_h
#define _math_isosurf_tricoef_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

namespace sc {

class TriInterpCoefKey {
  private:
    int order_;
    double L2_;
    double L3_;
  public:
    TriInterpCoefKey(int order, double L2, double L3):
      order_(order), L2_(L2), L3_(L3) {}
    int order() const { return order_; }
    double L1() const { return 1.0 - L2_ - L3_; }
    double L2() const { return L2_; }
    double L3() const { return L3_; }
    int cmp(const TriInterpCoefKey&t) const {
        if (order_ < t.order_) return -1;
        if (order_ > t.order_) return 1;
        if (L2_ < t.L2_) return -1;
        if (L2_ > t.L2_) return 1;
        if (L3_ < t.L3_) return -1;
        if (L3_ > t.L3_) return 1;
        return 0;
      }
};

#define TriInterpCoefKeyEQ(k1,k2) ((k1).cmp(k2)==0)
#define TriInterpCoefKeyCMP(k1,k2) ((k1).cmp(k2))

class TriInterpCoef: public RefCount {
    double *coef_;
    double *rderiv_;
    double *sderiv_;
  public:
    TriInterpCoef(const TriInterpCoefKey& key);
    ~TriInterpCoef();
    double& coef(int i, int j, int k) {return coef_[ijk_to_index(i,j,k)];}
    double& rderiv(int i, int j, int k) {return rderiv_[ijk_to_index(i,j,k)];}
    double& sderiv(int i, int j, int k) {return sderiv_[ijk_to_index(i,j,k)];}

    static int
    ijk_to_index(int i, int j, int k)
    {
      int n = i + j + k;
      int ir = n - i;
      return (ir*(ir+1)>>1) + j;
    }

    static int
    order_to_nvertex(int order)
    {
      return ((order+1)*(order+2)>>1);
    }
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/isosurf/vertex.cc�����������������������������������������������������������0000644�0013352�0000144�00000004743�07452522325�017654� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// vertex.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 

using namespace std;
using namespace sc;

/////////////////////////////////////////////////////////////////////////
// Vertex (a point and a gradient)

Vertex::Vertex(const SCVector3&point):
  _point(point),
  _normal(0)
{
}

Vertex::Vertex(const SCVector3&point,const SCVector3&normal):
  _point(point),
  _normal(new SCVector3(normal))
{
  double dot = _normal->dot(*_normal);
  if (dot < 0.999999 || dot > 1.000001) {
      ExEnv::outn() << "Vertex: ctor: bad normal\n" << endl;
      abort();
    }
}

Vertex::Vertex():
  _normal(0)
{
}

Vertex::~Vertex()
{
  if (_normal) delete _normal;
}

void
Vertex::set_point(const SCVector3&p)
{
  _point = p;
}

void
Vertex::set_normal(const SCVector3&p)
{
  if (_normal) {
      *_normal = p;
    }
  else {
      _normal = new SCVector3(p);
    }
  double dot = _normal->dot(*_normal);
  if (dot < 0.999999 || dot > 1.000001) {
      ExEnv::outn() << "Vertex::set_normal: bad normal\n" << endl;
      abort();
    }
}

Vertex::operator SCVector3&()
{
  return _point;
}

void
Vertex::print(ostream&o)
{
  int i;
  o << indent << "Vertex:";
  for (i=0; i<3; i++)  {
      o << scprintf(" %8.5f", _point[i]);
    }
  if (_normal) {
      for (i=0; i<3; i++)  {
          o << scprintf(" %8.5f", normal()[i]);
        }
    }
  o << endl;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�����������������������������mpqc-2.3.1/src/lib/math/isosurf/vertex.h������������������������������������������������������������0000644�0013352�0000144�00000003575�07452522325�017520� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// vertex.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _math_isosurf_vertex_h
#define _math_isosurf_vertex_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 
#include 
#include 
#include 
#include 

namespace sc {

class Vertex: public RefCount {
  private:
    SCVector3 _point;
    SCVector3 *_normal; // _normal is optional
  public:
    Vertex();
    Vertex(const SCVector3& point,const SCVector3& normal);
    Vertex(const SCVector3& point);
    ~Vertex();
    const SCVector3& point() const { return _point; }
    int has_normal() const { return _normal != 0; }
    const SCVector3& normal() const { return *_normal; }
    void set_point(const SCVector3&p);
    void set_normal(const SCVector3&p);
    operator SCVector3&();

    void print(std::ostream&o=ExEnv::out0());
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�����������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/isosurf/volume.cc�����������������������������������������������������������0000644�0013352�0000144�00000011034�10243243134�017623� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// volume.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

static ClassDesc Volume_cd(
  typeid(Volume),"Volume",1,"public Function",
  0, 0, 0);

Volume::Volume():
  _interp_acc(1.0e-6)
{
  set_dimension(new SCDimension(3));
}

Volume::Volume(const Ref&keyval):
  Function(keyval)
{
  set_dimension(new SCDimension(3));
  _interp_acc = keyval->doublevalue("interpolation_accuracy");
  if (keyval->error() != KeyVal::OK) _interp_acc = 1.0e-6;
}

Volume::~Volume()
{
}

// interpolate using the bisection algorithm
void
Volume::interpolate(const SCVector3& A,
                    const SCVector3& B,
                    double val,
                    SCVector3& result)
{
  set_x(A);
  double value0 = value() - val;

  set_x(B);
  double value1 = value() - val;

  if (value0*value1 > 0.0) {
      failure("interpolate(): values at endpoints don't bracket val");
    }
  else if (value0 == 0.0) {
      result = A;
      return;
    }
  else if (value1 == 0.0) {
      result = B;
      return;
    }

  SCVector3 BA = B - A;

  double length = sqrt(BA.dot(BA));
  int niter = (int) (log(length/_interp_acc)/M_LN2);

  double f0 = 0.0;
  double f1 = 1.0;
  double fnext = 0.5;

  for (int i=0; i10) {
          ExEnv::errn() << "Volume::solve: couldn't find end points" << endl;
          abort();
        }
      i++;
      next = start + (direction*i)*grad;
      set_x(next);
      trialvalue = value();
    } while ((startvalue-val)*(trialvalue-val)>0.0);
  interpolate(start,next,val,result);
}

void
Volume::failure(const char * msg)
{
  ExEnv::errn() << scprintf("Volume::failure: \"%s\"\n",msg);
  abort();
}

void
Volume::set_gradient(const SCVector3& g)
{
  RefSCVector grad(dimension(), matrixkit());
  grad.set_element(0, g[0]);
  grad.set_element(1, g[1]);
  grad.set_element(2, g[2]);
  set_gradient(grad);
}

void
Volume::set_gradient(RefSCVector& g)
{
  Function::set_gradient(g);
}

void
Volume::get_gradient(SCVector3& g)
{
  const RefSCVector v = gradient();
  g[0] = v.get_element(0);
  g[1] = v.get_element(1);
  g[2] = v.get_element(2);
}

void
Volume::set_x(const SCVector3& x)
{
  RefSCVector xx(dimension(), matrixkit());
  xx.set_element(0, x[0]);
  xx.set_element(1, x[1]);
  xx.set_element(2, x[2]);
  set_x(xx);
}

void
Volume::set_x(const RefSCVector& x)
{
  Function::set_x(x);
}

void
Volume::get_x(SCVector3& x)
{
  const RefSCVector& v = get_x_no_copy();
  x[0] = v.get_element(0);
  x[1] = v.get_element(1);
  x[2] = v.get_element(2);
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/isosurf/volume.h������������������������������������������������������������0000644�0013352�0000144�00000005035�07452522325�017503� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// volume.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _math_isosurf_volume_h
#define _math_isosurf_volume_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 
#include 

namespace sc {

/** A Volume is a Function of three variables. */
class Volume: public Function {
  private:
    double _interp_acc;
  protected:
    double& interpolation_accuracy();

    virtual void compute() = 0;

    virtual void failure(const char*);
  public:
    Volume();
    Volume(const Ref&);
    ~Volume();

    void set_gradient(const SCVector3& g);
    void set_gradient(RefSCVector& g);
    void get_gradient(SCVector3& g);
    void set_x(const SCVector3& x);
    void set_x(const RefSCVector& x);
    void get_x(SCVector3& x);

    // find the corners of a bounding box which approximately
    // contains all points with a value between valuemin and valuemax
    // the result must satisfy p1[i] < p2[i]
    virtual void boundingbox(double valuemin,
                             double valuemax,
                             SCVector3& p1, SCVector3& p2) = 0;

    virtual void interpolate(const SCVector3& p1,
                             const SCVector3& p2,
                             double value,
                             SCVector3& result);
    virtual void solve(const SCVector3& p,
                       const SCVector3& grad,
                       double value,
                       SCVector3& result);
};

}

#ifdef INLINE_FUNCTIONS
#include 
#endif

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/isosurf/volume_i.cc���������������������������������������������������������0000644�0013352�0000144�00000002155�07333615142�020147� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// volume_i.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#undef INLINE_FUNCTIONS

#include 
#include 
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/isosurf/volume_i.h����������������������������������������������������������0000644�0013352�0000144�00000002364�07452522325�020015� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// volume_i.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma interface
#endif

#ifdef INLINE_FUNCTIONS
#define INLINE inline
#else
#define INLINE
#endif

namespace sc {

INLINE double&
Volume::interpolation_accuracy()
{
  return _interp_acc;
};

}

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/Makefile��������������������������������������������������������������������0000644�0013352�0000144�00000000305�10303626441�015755� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������TOPDIR=../../..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif

include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile

SUBDIRS = scmat optimize isosurf symmetry

include $(SRCDIR)/$(TOPDIR)/lib/GlobalSubDirs

���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/optimize/�������������������������������������������������������������������0000755�0013352�0000144�00000000000�10410320742�016151� 5����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/optimize/Makefile�����������������������������������������������������������0000644�0013352�0000144�00000005046�10405572053�017626� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#
# Makefile
#
# Copyright (C) 1996 Limit Point Systems, Inc.
#
# Author: Curtis Janssen 
# Maintainer: LPS
#
# This file is part of the SC Toolkit.
#
# The SC Toolkit is free software; you can redistribute it and/or modify
# it under the terms of the GNU Library General Public License as published by
# the Free Software Foundation; either version 2, or (at your option)
# any later version.
#
# The SC Toolkit is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
# GNU Library General Public License for more details.
#
# You should have received a copy of the GNU Library General Public License
# along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
# the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
#
# The U.S. Government is granted a limited license as per AL 91-7.
#

TOPDIR=../../../..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif

include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile

LD=$(CXX)

CXXSRC = function.cc opt.cc update.cc qnewton.cc newton.cc \
         gdiis.cc efc.cc steep.cc dfp.cc powell.cc \
         scextrap.cc scextrapmat.cc diis.cc transform.cc conv.cc \
         mcsearch.cc
CSRC = 

LIBOBJ = $(CXXSRC:%.cc=%.$(OBJSUF)) $(CSRC:%.c=%.$(OBJSUF))

INC = function.h opt.h gdiis.h efc.h update.h qnewton.h newton.h \
      scextrap.h scextrapmat.h diis.h transform.h conv.h mcsearch.h

DEPENDINCLUDE =

BIN_OR_LIB = LIB
TARGET_TO_MAKE = libSCoptimize

kvopt.testrun: DO_TESTRUN=no

TESTPROGS = kvopt opttest scextest

DISTFILES = opttest.cc $(CXXSRC) $(CSRC) $(INC) Makefile LIBS.h

default:: $(DEPENDINCLUDE)

opttest: opttest.$(OBJSUF) $(shell $(LISTLIBS) $(INCLUDE) $(SRCDIR)/LIBS.h)
	$(LTLINK) $(LD) $(LDFLAGS) -o opttest $^ $(SYSLIBS) $(LTLINKBINOPTS)

opttest.$(OBJSUF): opttest.cc
	$(LTCOMP) $(CXX) $(CXXFLAGS) $(CPPFLAGS) -DSRCDIR=\"$(SRCDIR)\" -c $<

scextest: scextest.$(OBJSUF) libSCoptimize.$(LIBSUF) \
	$(shell $(LISTLIBS) $(INCLUDE) $(SRCDIR)/LIBS.h)
	$(LTLINK) $(LD) $(LDFLAGS) -o scextest $^ $(SYSLIBS) $(LTLINKBINOPTS)

scextest.$(OBJSUF): scextest.cc
	$(LTCOMP) $(CXX) $(CXXFLAGS) $(CPPFLAGS) -DSRCDIR=\"$(SRCDIR)\" -c $<

kvopt: kvopt.$(OBJSUF) $(shell $(LISTLIBS) $(INCLUDE) $(SRCDIR)/LIBS.h)
	$(LTLINK) $(LD) $(LDFLAGS) -o kvopt $^ $(SYSLIBS) $(LTLINKBINOPTS)

include $(SRCDIR)/$(TOPDIR)/lib/GlobalRules

kvopt.d opttest.d scextest.d $(LIBOBJ:.$(OBJSUF)=.d): $(DEPENDINCLUDE)
ifneq ($(DODEPEND),no)
include $(LIBOBJ:.$(OBJSUF)=.d) kvopt.d opttest.d scextest.d
endif

������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/optimize/LIBS.h�������������������������������������������������������������0000644�0013352�0000144�00000000116�07416757023�017073� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������libSCoptimize.LIBSUF
#include 
#include 
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/optimize/function.cc��������������������������������������������������������0000644�0013352�0000144�00000020374�07452522325�020330� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// function.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#include 

#include 
#include 
#include 
#include 
#include 

#include 

using namespace std;
using namespace sc;

////////////////////////////////////////////////////////////////////////

static ClassDesc Function_cd(
  typeid(Function),"Function",1,"virtual public SavableState",
  0, 0, 0);

Function::Function():
  value_(this),
  gradient_(this),
  hessian_(this)
{
  matrixkit_ = SCMatrixKit::default_matrixkit();
  value_.set_desired_accuracy(DBL_EPSILON);
  gradient_.set_desired_accuracy(DBL_EPSILON);
  hessian_.set_desired_accuracy(DBL_EPSILON);
}

Function::Function(const Function& func):
  value_(func.value_,this),
  gradient_(func.gradient_,this),
  hessian_(func.hessian_,this)
{
  matrixkit_ = func.matrixkit_;
  dim_ = func.dim_;
  x_ = func.x_;
}

Function::Function(const Ref&kv, double funcacc,
                   double gradacc, double hessacc):
  value_(this),
  gradient_(this),
  hessian_(this)
{
  matrixkit_ << kv->describedclassvalue("matrixkit");

  if (matrixkit_.null()) matrixkit_ = SCMatrixKit::default_matrixkit();

  KeyValValuedouble funcaccval(funcacc);
  value_.set_desired_accuracy(kv->doublevalue("value_accuracy",funcaccval));
  if (value_.desired_accuracy() < DBL_EPSILON)
    value_.set_desired_accuracy(DBL_EPSILON);

  KeyValValuedouble gradaccval(gradacc);
  gradient_.set_desired_accuracy(kv->doublevalue("gradient_accuracy",
                                                 gradaccval));
  if (gradient_.desired_accuracy() < DBL_EPSILON)
    gradient_.set_desired_accuracy(DBL_EPSILON);

  KeyValValuedouble hessaccval(hessacc);
  hessian_.set_desired_accuracy(kv->doublevalue("hessian_accuracy",
                                                hessaccval));
  if (hessian_.desired_accuracy() < DBL_EPSILON)
    hessian_.set_desired_accuracy(DBL_EPSILON);
}

Function::Function(StateIn&s):
  SavableState(s),
  value_(s,this),
  gradient_(this),
  hessian_(this)
{
  matrixkit_ = SCMatrixKit::default_matrixkit();
  dim_ << SavableState::restore_state(s);
  x_ = matrixkit_->vector(dim_);
  x_.restore(s);

  gradient_.result_noupdate() = matrixkit()->vector(dim_);
  gradient_.restore_state(s);
  gradient_.result_noupdate().restore(s);

  hessian_.result_noupdate() = matrixkit()->symmmatrix(dim_);
  hessian_.restore_state(s);
  hessian_.result_noupdate().restore(s);
}

Function::~Function()
{
}

Function &
Function::operator=(const Function& func)
{
  matrixkit_ = func.matrixkit_;
  dim_ = func.dim_;
  x_ = func.x_;
  value_ = func.value_;
  gradient_ = func.gradient_;
  hessian_ = func.hessian_;
  return *this;
}

void
Function::save_data_state(StateOut&s)
{
  value_.save_data_state(s);
  SavableState::save_state(dim_.pointer(),s);
  x_.save(s);
  gradient_.save_data_state(s);
  gradient_.result_noupdate().save(s);
  hessian_.save_data_state(s);
  hessian_.result_noupdate().save(s);
}

Ref
Function::matrixkit() const
{
  return matrixkit_;
}

RefSCDimension
Function::dimension() const
{
  return dim_;
}

void
Function::set_x(const RefSCVector&v)
{
  x_.assign(v);
  obsolete();
}

double
Function::value()
{
  return value_;
}

int
Function::value_needed() const
{
  return value_.needed();
}

int
Function::do_value(int f)
{
  return value_.compute(f);
}

void
Function::set_value(double e)
{
  value_.result_noupdate() = e;
  value_.computed() = 1;
}

void
Function::set_desired_value_accuracy(double a)
{
  value_.set_desired_accuracy(a);
}

void
Function::set_actual_value_accuracy(double a)
{
  value_.set_actual_accuracy(a);
}

double
Function::desired_value_accuracy() const
{
  return value_.desired_accuracy();
}

double
Function::actual_value_accuracy() const
{
  return value_.actual_accuracy();
}

RefSCVector
Function::gradient()
{
  RefSCVector ret = gradient_.result();
  return ret;
}

int
Function::gradient_needed() const
{
  return gradient_.needed();
}

int
Function::do_gradient(int f)
{
  return gradient_.compute(f);
}

void
Function::set_gradient(RefSCVector&g)
{
  gradient_.result_noupdate() = g;
  gradient_.computed() = 1;
}

void
Function::set_desired_gradient_accuracy(double a)
{
  gradient_.set_desired_accuracy(a);
}

void
Function::set_actual_gradient_accuracy(double a)
{
  gradient_.set_actual_accuracy(a);
}

double
Function::actual_gradient_accuracy() const
{
  return gradient_.actual_accuracy();
}

double
Function::desired_gradient_accuracy() const
{
  return gradient_.desired_accuracy();
}

RefSymmSCMatrix
Function::hessian()
{
  return hessian_.result();
}

int
Function::hessian_needed() const
{
  return hessian_.needed();
}

int
Function::do_hessian(int f)
{
  return hessian_.compute(f);
}

void
Function::set_hessian(RefSymmSCMatrix&h)
{
  hessian_.result_noupdate() = h;
  hessian_.computed() = 1;
}

// the default guess hessian is the unit diagonal
void
Function::guess_hessian(RefSymmSCMatrix&hessian)
{
  Ref op(new SCElementShiftDiagonal(1.0));
  hessian.assign(0.0);
  hessian.element_op(op);
}

RefSymmSCMatrix
Function::inverse_hessian(RefSymmSCMatrix&hessian)
{
  return hessian.gi();
}

void
Function::set_desired_hessian_accuracy(double a)
{
  hessian_.set_desired_accuracy(a);
}

void
Function::set_actual_hessian_accuracy(double a)
{
  hessian_.set_actual_accuracy(a);
}

double
Function::desired_hessian_accuracy() const
{
  return hessian_.desired_accuracy();
}

double
Function::actual_hessian_accuracy() const
{
  return hessian_.actual_accuracy();
}

void
Function::print(ostream&o) const
{
  const char *computed = " (computed)";
  const char *notcomputed = "";
  o << indent << "Function Parameters:\n" << incindent
    << indent << scprintf("value_accuracy    = %e (%e)%s\n",
                          actual_value_accuracy(), desired_value_accuracy(),
                          (value_.computed()?computed:notcomputed))
    << indent << scprintf("gradient_accuracy = %e (%e)%s\n",
                          actual_gradient_accuracy(),
                          desired_gradient_accuracy(),
                          (gradient_.computed()?computed:notcomputed))
    << indent << scprintf("hessian_accuracy  = %e (%e)%s\n",
                          actual_hessian_accuracy(),
                          desired_hessian_accuracy(),
                          (hessian_.computed()?computed:notcomputed))
    << decindent << endl;
}

void
Function::set_matrixkit(const Ref& kit)
{
  matrixkit_ = kit;
}

void
Function::set_dimension(const RefSCDimension& dim)
{
  dim_ = dim;
  x_ = matrixkit_->vector(dim);
  x_.assign(0.0);
  gradient_ = matrixkit()->vector(dim);
  gradient_.result_noupdate().assign(0.0);
  hessian_ = matrixkit()->symmmatrix(dim);
  hessian_.result_noupdate().assign(0.0);
}

int
Function::value_implemented() const
{
  return 0;
}

int
Function::gradient_implemented() const
{
  return 0;
}

int
Function::hessian_implemented() const
{
  return 0;
}

Ref
Function::change_coordinates()
{
  return 0;
}

void
Function::do_change_coordinates(const Ref &t)
{
  if (t.null())
      return;
  
  t->transform_coordinates(x_);
  obsolete();
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/optimize/conv.cc������������������������������������������������������������0000644�0013352�0000144�00000012344�07452522325�017446� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// conv.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

/////////////////////////////////////////////////////////////////////////
// Convergence

static ClassDesc Convergence_cd(
  typeid(Convergence),"Convergence",1,"virtual public SavableState",
  0, create, create);

Convergence::Convergence()
{
  set_defaults();
}

Convergence::Convergence(double tolerance)
{
  set_defaults();
  max_disp_ = tolerance;
  max_grad_ = tolerance;
  rms_disp_ = tolerance;
  rms_grad_ = tolerance;
  graddisp_ = tolerance;
}

Convergence::Convergence(StateIn&s):
  SavableState(s)
{
  s.get(use_max_disp_);
  s.get(use_max_grad_);
  s.get(use_rms_disp_);
  s.get(use_rms_grad_);
  s.get(use_graddisp_);
  s.get(max_disp_);
  s.get(max_grad_);
  s.get(rms_disp_);
  s.get(rms_grad_);
  s.get(graddisp_);
}

Convergence::Convergence(const Ref&keyval)
{
  use_max_disp_ = keyval->exists("max_disp");
  use_max_grad_ = keyval->exists("max_grad");
  use_rms_disp_ = keyval->exists("rms_disp");
  use_rms_grad_ = keyval->exists("rms_grad");
  use_graddisp_ = keyval->exists("graddisp");
  if (use_max_disp_) max_disp_ = keyval->doublevalue("max_disp");
  if (use_max_grad_) max_grad_ = keyval->doublevalue("max_grad");
  if (use_rms_disp_) rms_disp_ = keyval->doublevalue("rms_disp");
  if (use_rms_grad_) rms_grad_ = keyval->doublevalue("rms_grad");
  if (use_graddisp_) graddisp_ = keyval->doublevalue("graddisp");

  if (!use_max_disp_ && !use_max_grad_
      && !use_rms_disp_ && !use_rms_grad_
      && !use_graddisp_) {
      set_defaults();
    }
}

Convergence::~Convergence()
{
}

void
Convergence::save_data_state(StateOut&s)
{
  s.put(use_max_disp_);
  s.put(use_max_grad_);
  s.put(use_rms_disp_);
  s.put(use_rms_grad_);
  s.put(use_graddisp_);
  s.put(max_disp_);
  s.put(max_grad_);
  s.put(rms_disp_);
  s.put(rms_grad_);
  s.put(graddisp_);
}

void
Convergence::set_defaults()
{
  use_max_disp_ = 0;
  use_max_grad_ = 1;
  use_rms_disp_ = 0;
  use_rms_grad_ = 1;
  use_graddisp_ = 0;
  max_grad_ = 4.0e-6;
  rms_grad_ = 1.0e-6;
}

void
Convergence::get_x(const Ref &f)
{
  x_ = f->get_x();
}

void
Convergence::set_nextx(const RefSCVector &x)
{
  nextx_ = x->copy();
}

void
Convergence::get_grad(const Ref &f)
{
  grad_ = f->gradient();
}

int
Convergence::converged()
{
  int fail = 0;
  int pass = 0;

  RefSCVector disp;
  if (x_.nonnull() && nextx_.nonnull()) disp = nextx_ - x_;

  ExEnv::out0() << endl;
  
  if (use_max_grad_ && grad_.nonnull()) {
      check_conv("Max Gradient     ", grad_.maxabs(), max_grad_, pass, fail);
    }
  if (use_rms_grad_ && grad_.nonnull()) {
      check_conv("RMS Gradient     ",
                 sqrt(grad_.scalar_product(grad_)/grad_.n()),
                 rms_grad_, pass, fail);
    }
  if (use_max_disp_ && disp.nonnull()) {
      check_conv("Max Displacement ", disp.maxabs(), max_disp_, pass, fail);
    }
  if (use_rms_disp_ && disp.nonnull()) {
      check_conv("RMS Displacement ",
                 sqrt(disp.scalar_product(disp)/disp.n()),
                 rms_disp_, pass, fail);
    }
  if (use_graddisp_ && disp.nonnull() && grad_.nonnull()) {
      check_conv("Gradient*Displace", fabs(disp.scalar_product(grad_)),
                 graddisp_, pass, fail);
    }
  if (fail + pass == 0) {
      ExEnv::errn() << "ERROR: Convergence::converged: no applicable convergence tests"
           << endl;
      abort();
    }
  if (!fail) {
      ExEnv::out0() << endl
           << indent << "All convergence criteria have been met."
           << endl;
    }
  return !fail;
}

void
Convergence::check_conv(const char *heading,
                        double val, double bound,
                        int &pass, int &fail)
{
  int converged = val <= bound;
  ExEnv::out0() << indent << heading << ": "
       << scprintf("%14.10f ", val)
       << scprintf("%14.10f  ", bound)
       << (converged?"yes":"no")
       << endl;
  if (converged) pass++;
  else fail++;
}

void
Convergence::reset()
{
  grad_ = 0;
  x_ = 0;
  nextx_ = 0;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/optimize/conv.h�������������������������������������������������������������0000644�0013352�0000144�00000011005�07452522325�017301� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// conv.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _math_optimize_conv_h
#define _math_optimize_conv_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 
#include 
#include 

namespace sc {

// //////////////////////////////////////////////////////////////////////

/** The Convergence class is used by the optimizer to determine when an
optimization is converged.  The KeyVal input for Convergence is given
below.  Giving none of these keywords is the same as giving the following
input:

  conv: (
    max_disp = 1.0e-6
    max_grad = 1.0e-6
    graddisp = 1.0e-6
  )


*/
class Convergence: virtual public SavableState {
  protected:
    RefSCVector grad_;
    RefSCVector x_;
    RefSCVector nextx_;
    int use_max_disp_;
    double max_disp_;
    int use_max_grad_;
    double max_grad_;
    int use_rms_disp_;
    double rms_disp_;
    int use_rms_grad_;
    double rms_grad_;
    int use_graddisp_;
    double graddisp_;

    void check_conv(const char *heading,
                    double val, double bound,
                    int &pass, int &fail);

    void set_defaults();
  public:
    Convergence();
    Convergence(double tolerance);
    Convergence(StateIn&);

    /** The KeyVal constructor reads the following keywords:

        


        
max_disp
 The value of the maximum displacement
        must be less then the value of this keyword for the calculation to
        be converged.  The default is to not check this parameter.
        However, if no other keyword are given, default convergence
        parameters are chosen as described above.

        
max_grad
 The value of the maximum gradient must be
        less then the value of this keyword for the calculation to be
        converged.  The default is to not check this parameter.  However,
        if no other keyword are given, default convergence parameters are
        chosen as described above.

        
rms_disp
 The value of the RMS of the displacements
        must be less then the value of this keyword for the calculation to
        be converged.  The default is to not check this parameter.
        However, if no other keyword are given, default convergence
        parameters are chosen as described above.

        
rms_grad
 The value of the RMS of the gradients
        must be less then the value of this keyword for the calculation to
        be converged.  The default is to not check this parameter.
        However, if no other keyword are given, default convergence
        parameters are chosen as described above.

        
graddisp
 The value of the scalar product of the
        gradient vector with the displacement vector must be less then the
        value of this keyword for the calculation to be converged.  The
        default is to not check this parameter.  However, if no other
        keyword are given, default convergence parameters are chosen as
        described above.

        
 */
    Convergence(const Ref&);
    virtual ~Convergence();

    void save_data_state(StateOut&);

    /// Set the current gradient and displacement.
    virtual void get_grad(const Ref &);
    virtual void get_x(const Ref &);
    virtual void set_nextx(const RefSCVector &);

    /// Set the current gradient and displacement to null.
    virtual void reset();

    /// Return nonzero if the optimization has converged.
    virtual int converged();
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/math/optimize/dfp.cc0000644001335200001440000001265007452522325017252 0ustar  cljanssusers//
// dfp.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

#include 
#include 
#include 
#include 

using namespace sc;

/////////////////////////////////////////////////////////////////////////
// DFPUpdate

static ClassDesc DFPUpdate_cd(
  typeid(DFPUpdate),"DFPUpdate",1,"public HessianUpdate",
  create, create, create);

DFPUpdate::DFPUpdate()
{
}

DFPUpdate::DFPUpdate(const Ref&keyval):
  HessianUpdate(keyval)
{
  if (keyval->exists("xprev") && keyval->exists("gprev")) {
    Ref k = SCMatrixKit::default_matrixkit();
    RefSCDimension dim = new SCDimension(keyval->count("xprev"));
    xprev = k->vector(dim);
    gprev = k->vector(dim);
    for (int i=0; idoublevalue("xprev",i);
      gprev(i) = keyval->doublevalue("gprev",i);
    }
  }
}

DFPUpdate::DFPUpdate(StateIn&s):
  SavableState(s),
  HessianUpdate(s)
{
  Ref k = SCMatrixKit::default_matrixkit();
  RefSCDimension dim;
  dim << SavableState::restore_state(s);
  xprev = k->vector(dim);
  gprev = k->vector(dim);
  xprev.restore(s);
  gprev.restore(s);
}

DFPUpdate::~DFPUpdate()
{
}

void
DFPUpdate::save_data_state(StateOut&s)
{
  HessianUpdate::save_data_state(s);
  SavableState::save_state(xprev.dim().pointer(),s);
  xprev.save(s);
  gprev.save(s);
}

void
DFPUpdate::update(const RefSymmSCMatrix&ihessian,const Ref&func,
                  const RefSCVector&xn,const RefSCVector&gn)
{
  RefSCVector xnew, gnew;

  // the update for the inverse hessian differs from the update for the
  // hessian in that xdisp and gdisp are exchanged
  if (inverse_hessian_) {
    xnew = xn;
    gnew = gn;
  } else {
    xnew = gn;
    gnew = xn;
  }
  
  if (xprev.nonnull()) {
    RefSCVector xdisp = xnew-xprev;
    RefSCVector gdisp = gnew-gprev;
    RefSCVector ihessian_gdisp = ihessian * gdisp;
    double gdisp_ihessian_gdisp = ihessian_gdisp.scalar_product(gdisp);
    double xdisp_gdisp = xdisp.scalar_product(gdisp);
    ihessian.accumulate(
        xdisp.symmetric_outer_product()*(1.0/xdisp_gdisp)
        - ihessian_gdisp.symmetric_outer_product()*(1.0/gdisp_ihessian_gdisp)
      );
    xprev.assign(xnew);
    gprev.assign(gnew);
  } else {
    xprev = xnew.copy();
    gprev = gnew.copy();
  }
}

void
DFPUpdate::apply_transform(const Ref& trans)
{
  if (trans.null()) return;
  HessianUpdate::apply_transform(trans);
  trans->transform_coordinates(xprev);
  trans->transform_gradient(gprev);
}

void
DFPUpdate::set_inverse(void)
{
  HessianUpdate::set_inverse();
  RefSCVector tmp;
  tmp = xprev;
  xprev = gprev;
  gprev = tmp;
}

/////////////////////////////////////////////////////////////////////////
// BFGSUpdate

static ClassDesc BFGSUpdate_cd(
  typeid(BFGSUpdate),"BFGSUpdate",1,"public HessianUpdate",
  create, create, create);

BFGSUpdate::BFGSUpdate()
{
}

BFGSUpdate::BFGSUpdate(const Ref&keyval):
  DFPUpdate(keyval)
{
}

BFGSUpdate::BFGSUpdate(StateIn&s):
  SavableState(s),
  DFPUpdate(s)
{
}

BFGSUpdate::~BFGSUpdate()
{
}

void
BFGSUpdate::save_data_state(StateOut&s)
{
  DFPUpdate::save_data_state(s);
}

void
BFGSUpdate::update(const RefSymmSCMatrix&ihessian,const Ref&func,
                   const RefSCVector&xn,const RefSCVector&gn)
{
  RefSCVector xnew, gnew;

  // the update for the inverse hessian differs from the update for the
  // hessian in that xdisp and gdisp are exchanged
  if (inverse_hessian_) {
    xnew = xn;
    gnew = gn;
  } else {
    xnew = gn;
    gnew = xn;
  }
  
  if (xprev.nonnull()) {
    RefSCVector xdisp = xnew-xprev;
    RefSCVector gdisp = gnew-gprev;
    RefSCVector ihessian_gdisp = ihessian * gdisp;
    double gdisp_ihessian_gdisp = ihessian_gdisp.scalar_product(gdisp);
    double xdisp_gdisp = xdisp.scalar_product(gdisp);
    RefSCVector u =   xdisp*(1.0/xdisp_gdisp)
                      - ihessian_gdisp*(1.0/gdisp_ihessian_gdisp);
    ihessian.accumulate(
        // DFP part
        xdisp.symmetric_outer_product()*(1.0/xdisp_gdisp)
        - ihessian_gdisp.symmetric_outer_product()*(1.0/gdisp_ihessian_gdisp)
        // BFGS part
        + u.symmetric_outer_product() * gdisp_ihessian_gdisp
      );
    xprev.assign(xnew);
    gprev.assign(gnew);
  } else {
    xprev = xnew.copy();
    gprev = gnew.copy();
  }
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
����������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/optimize/diis.cc������������������������������������������������������������0000644�0013352�0000144�00000020405�10341125410�017407� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// diis.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 
#include 
#include 
#include 

using namespace sc;

static ClassDesc DIIS_cd(
  typeid(DIIS),"DIIS",3,"public SelfConsistentExtrapolation",
  0, create, create);

void
DIIS::init()
{
  int dim = ndiis+1;

  iter = 0;

  btemp = new double[dim];

  bmat = new double*[dim];
  bold = new double*[ndiis];
  
  if (!btemp || !bmat || !bold) {
    ExEnv::err0() << indent
         << "DIIS::init: alloc of bmat, bold, and btemp failed\n";
    abort();
  }
  
  for (int i=0; i < dim; i++) {
    bmat[i] = new double[dim];
    if (i < dim-1)
      bold[i] = new double[ndiis];
  }
  
  diism_data = new Ref[ndiis];
  diism_error = new Ref[ndiis];
}

DIIS::DIIS(int strt, int ndi, double dmp, int ngr, int ngrdiis) :
  btemp(0), bold(0), bmat(0), diism_data(0), diism_error(0)
{
  start = strt;
  ndiis = ndi;
  damping_factor = dmp;

  ngroup = ngr;
  ngroupdiis = ngrdiis;

  init();
}

DIIS::DIIS(StateIn& s) :
  SelfConsistentExtrapolation(s),
  btemp(0), bold(0), bmat(0), diism_data(0), diism_error(0)
{
  int i;

  s.get(start);
  s.get(ndiis);
  s.get(iter);
  if (s.version(::class_desc()) >= 2) {
    s.get(ngroup);
    s.get(ngroupdiis);
  }
  s.get(damping_factor);

  // alloc storage for arrays
  btemp = new double[ndiis+1];

  bold = new double*[ndiis];
  for (i=0; i < ndiis; i++)
    bold[i] = new double[ndiis];

  bmat = new double*[ndiis+1];
  for (i=0; i <= ndiis; i++)
    bmat[i] = new double[ndiis+1];

  diism_data = new Ref[ndiis];
  diism_error = new Ref[ndiis];

  // read arrays
  int ndat = iter;
  if (iter > ndiis) ndat = ndiis;
  if (s.version(::class_desc()) < 3) ndat = ndiis;

  s.get_array_double(btemp,ndat+1);

  for (i=0; i < ndat; i++)
    s.get_array_double(bold[i],ndat);
  
  for (i=0; i <= ndat; i++)
    s.get_array_double(bmat[i],ndat+1);
  
  for (i=0; i < ndat; i++) {
    diism_data[i] << SavableState::restore_state(s);
    diism_error[i] << SavableState::restore_state(s);
  }
}

DIIS::DIIS(const Ref& keyval):
  SelfConsistentExtrapolation(keyval),
  btemp(0), bold(0), bmat(0), diism_data(0), diism_error(0)
{
  ndiis = keyval->intvalue("n");
  if (keyval->error() != KeyVal::OK) ndiis = 5;

  start = keyval->intvalue("start");
  if (keyval->error() != KeyVal::OK) start = 1;

  ngroup = keyval->intvalue("ngroup");
  if (keyval->error() != KeyVal::OK) ngroup = 1;

  ngroupdiis = keyval->intvalue("ngroupdiis");
  if (keyval->error() != KeyVal::OK) ngroupdiis = 1;

  damping_factor = keyval->doublevalue("damping_factor");
  if (keyval->error() != KeyVal::OK) damping_factor = 0;
  
  if (ndiis <= 0) {
    ExEnv::err0() << indent
         << "DIIS::DIIS(const Ref& keyval): got ndiis = 0\n";
    abort();
  }

  init();
}

DIIS::~DIIS()
{
  if (btemp) {
    delete[] btemp;
    btemp=0;
  }

  if (bold) {
    for (int i=0; i < ndiis; i++) {
      if (bold[i])
        delete[] bold[i];
    }
    delete[] bold;
    bold=0;
  }
    
  if (bmat) {
    for (int i=0; i <= ndiis; i++) {
      if (bmat[i])
        delete[] bmat[i];
    }
    delete[] bmat;
    bmat=0;
  }
    
  if (diism_data) {
    delete[] diism_data;
    diism_data=0;
  }

  if (diism_error) {
    delete[] diism_error;
    diism_error=0;
  }
}

void
DIIS::save_data_state(StateOut& s)
{
  int i;

  SelfConsistentExtrapolation::save_data_state(s);
  s.put(start);
  s.put(ndiis);
  s.put(iter);
  s.put(ngroup);
  s.put(ngroupdiis);
  s.put(damping_factor);

  int ndat = iter;
  if (iter > ndiis) ndat = ndiis;

  s.put_array_double(btemp, ndat+1);

  for (i=0; i < ndat; i++)
    s.put_array_double(bold[i], ndat);
  
  for (i=0; i <= ndat; i++)
    s.put_array_double(bmat[i], ndat+1);
  
  for (i=0; i < ndat; i++) {
    SavableState::save_state(diism_data[i].pointer(),s);
    SavableState::save_state(diism_error[i].pointer(),s);
  }
}

void
DIIS::reinitialize()
{
  iter=0;
}

void
DIIS::start_extrapolation()
{
  if (start > iter) start = iter+1;
}

int
DIIS::extrapolate(const Ref& data,
                  const Ref& error)
{
  int i, j, k;
  int last = iter;
  int trial = 0;
  int col = iter + 2;
  double norm, determ;
  double scale;

  iter++;

  scale = 1.0 + damping_factor;

  if (iter > ndiis) {
      last = ndiis-1;
      col = ndiis+1;
      dtemp_data = diism_data[0];
      dtemp_error = diism_error[0];
      for (i=0; i < last ; i++) {
          diism_data[i] = diism_data[i+1];
          diism_error[i] = diism_error[i+1];
        }
      diism_data[last] = dtemp_data;
      diism_error[last] = dtemp_error;
    }

  diism_data[last] = data->copy();
  diism_error[last] = error;

  set_error(error->error());
               
  // then set up B matrix, where B(i,j) = 

  // move bold(i+1,j+1) to bold(i,j)
  if (iter > ndiis) {
      for (i=0; i < last ; i++) {
          for (j=0; j <= i ; j++) {
              bold[i][j]=bold[j][i]=bold[i+1][j+1];
            }
        }
    }

  // and set the current rows of bold
  for (i=0; i <= last ; i++)
      bold[i][last]=bold[last][i] = 
                      diism_error[i]->scalar_product(diism_error[last]);

  bmat[0][0] = 0.0;
  btemp[0] = -1.0;

  if (bold[0][0] > 1.e-10) {
      norm = 1.0/bold[0][0];
    }
  else {
      norm = 1.0;
    }

  for (i=1; i <= last+1 ; i++) {
      bmat[i][0]=bmat[0][i] = -1.0;
      btemp[i] = 0.0;
      for (j=1; j <= i ; j++) {
          bmat[i][j]=bmat[j][i] = bold[i-1][j-1]*norm;
          if (i==j) bmat[i][j] *= scale;
        }
    }

  // finally, solve the set of linear equations, obtain the coefficients,
  // and form the new fock matrix F= sum(i=1,n) ci*Fi

  if (iter-1) {
      determ = cmat_solve_lin(bmat,0,btemp,col);

      // test for poorly conditioned equations */
      while (fabs(determ) < 1.0e-19 && trial < last) {

          trial++;
          col--;

          bmat[0][0] = 0.0;
          btemp[0] = -1.0;

          if (bold[trial][trial] > 1.e-10) {
              norm=1.0/bold[trial][trial];
            }
          else {
              norm = 1.0;
            }

          for (i=1; i <= last-trial+1 ; i++) {
              bmat[i][0]=bmat[0][i] = -1.0;
              for (j=1; j <= i ; j++) {
                  bmat[i][j]=bmat[j][i]=bold[i+trial-1][j+trial-1]*norm;
                  if (i==j) bmat[i][j] *= scale;
                }
              btemp[i] = 0.0;
            }

          determ = cmat_solve_lin(bmat,0,btemp,col);
        }

      if (fabs(determ) < 10.0e-20) {
        ExEnv::err0() << indent
             << "DIIS::extrapolate:  trial " << trial << " no good\n";
        return -1;
      }

      if (iter >= start && (((iter-start)%ngroup) < ngroupdiis)) {
          int kk=1;

          data->zero();

          for (k=trial; k < last+1 ; k++) {
              data->accumulate_scaled(btemp[kk], diism_data[k]);
              kk++;
            }
        }
    }

  return 0;
}

void
DIIS::print(std::ostream& o) const
{
  o << indent
    << "DIIS: "
    << "n=" << ndiis
    << ", start=" << start
    << ", ngroup=" << ngroup
    << ", ngroupdiis=" << ngroupdiis
    << ", damping_factor=" << damping_factor
    << std::endl;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/optimize/diis.h�������������������������������������������������������������0000644�0013352�0000144�00000006117�10341125410�017255� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// diis.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _math_optimize_diis_h
#define _math_optimize_diis_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

namespace sc {

/** The DIIS class provides DIIS extrapolation. */
class DIIS: public SelfConsistentExtrapolation {
  protected:
    int start;
    int ndiis;
    int iter;
    int ngroup;
    int ngroupdiis;
    double damping_factor;

    double * btemp;
    double ** bold;
    double ** bmat;

    Ref dtemp_data;
    Ref dtemp_error;

    Ref Ldata;

    Ref *diism_data;
    Ref *diism_error;

    void init();
  public:
    DIIS(int strt=1, int ndi=5, double dmp =0, int ngr=1, int ngrdiis=1);
    DIIS(StateIn&);
    /** The DIIS KeyVal constructor recognizes the following keywords:

        


        
n
 This integer maximum number of data sets to
        retain.  The default is 5.

        
start
 The DIIS extrapolation will begin on the
        iteration given by this integer.  The default is 1.

        
damping_factor
 This nonnegative floating point
        number is used to dampen the DIIS extrapolation.  The default is
        0.0.

        
ngroup
 The number of iterations in a DIIS group.
        DIIS extrapolation is only used for the first ngroupdiis of these
        interations.  The default is 1.  If ngroup is 1 and ngroupdiis is
        greater than 0, then DIIS will be used on all iterations after and
        including the start iteration.

        
ngroupdiis
 The number of DIIS extrapolations to do
        at the beginning of an iteration group.  See the documentation for
        ngroup.

        
 */
    DIIS(const Ref&);
    ~DIIS();

    void save_data_state(StateOut&);
    
    int extrapolate(const Ref& data,
                    const Ref& error);

    void start_extrapolation();

    void reinitialize();

    /// Override DescribedClass::print.
    void print(std::ostream& = ExEnv::out0()) const;
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
mpqc-2.3.1/src/lib/math/optimize/efc.cc0000644001335200001440000002507507456665326017260 0ustar  cljanssusers//
// efc.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 

#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

/////////////////////////////////////////////////////////////////////////
// EFCOpt

static ClassDesc EFCOpt_cd(
  typeid(EFCOpt),"EFCOpt",2,"public Optimize",
  0, create, create);

EFCOpt::EFCOpt(const Ref&keyval):
  Optimize(keyval),
  maxabs_gradient(-1.0)
{
  update_ << keyval->describedclassvalue("update");
  
  accuracy_ = keyval->doublevalue("accuracy");
  if (keyval->error() != KeyVal::OK) accuracy_ = 0.0001;

  tstate = keyval->booleanvalue("transition_state");
  if (keyval->error() != KeyVal::OK) tstate = 0;

  modef = keyval->booleanvalue("mode_following");
  if (keyval->error() != KeyVal::OK) modef = 0;

  if (tstate)
    ExEnv::out0() << endl << indent
         << "performing a transition state search\n\n";
  
  RefSymmSCMatrix hessian(dimension(),matrixkit());
  // get a guess hessian from function
  function()->guess_hessian(hessian);
  
  // see if any hessian matrix elements have been given in the input
  if (keyval->exists("hessian")) {
    int n = hessian.n();
    for (int i=0; iexists("hessian",i)) {
        for (int j=0; j<=i; j++) {
          double tmp = keyval->doublevalue("hessian",i,j);
          if (keyval->error() == KeyVal::OK) hessian(i,j) = tmp;
        }
      }
    }
  }
  hessian_ = hessian;
  last_mode_ = 0;
}

EFCOpt::EFCOpt(StateIn&s):
  SavableState(s),
  Optimize(s)
{
  s.get(tstate);
  s.get(modef);
  hessian_ = matrixkit()->symmmatrix(dimension());
  hessian_.restore(s);
  update_ << SavableState::restore_state(s);
  last_mode_ = matrixkit()->vector(dimension());
  last_mode_.restore(s);
  if (s.version(::class_desc()) < 2) {
    double convergence;
    s.get(convergence);
  }
  s.get(accuracy_);
  s.get(maxabs_gradient);
}

EFCOpt::~EFCOpt()
{
}

void
EFCOpt::save_data_state(StateOut&s)
{
  Optimize::save_data_state(s);
  s.put(tstate);
  s.put(modef);
  hessian_.save(s);
  SavableState::save_state(update_.pointer(),s);
  last_mode_.save(s);
  s.put(accuracy_);
  s.put(maxabs_gradient);
}

void
EFCOpt::init()
{
  Optimize::init();
  maxabs_gradient = -1.0;
}

int
EFCOpt::update()
{
  int i,j;
  
  // these are good candidates to be input options
  const double maxabs_gradient_to_desired_accuracy = 0.05;
  const double maxabs_gradient_to_next_desired_accuracy = 0.005;
  const double roundoff_error_factor = 1.1;

  // the gradient convergence criterion.
  double old_maxabs_gradient = maxabs_gradient;
  RefSCVector xcurrent;
  RefSCVector gcurrent;

  ExEnv::out0().flush();
    
  // get the next gradient at the required level of accuracy.
  // usually only one pass is needed, unless we happen to find
  // that the accuracy was set too low.
  int accurate_enough;
  do {
    // compute the current point
    function()->set_desired_gradient_accuracy(accuracy_);
    
    xcurrent = function()->get_x();
    gcurrent = function()->gradient().copy();

    // compute the gradient convergence criterion now so i can see if
    // the accuracy needs to be tighter
    maxabs_gradient = gcurrent.maxabs();
    // compute the required accuracy
    accuracy_ = maxabs_gradient * maxabs_gradient_to_desired_accuracy;

    if (accuracy_ < DBL_EPSILON) accuracy_ = DBL_EPSILON;

    // The roundoff_error_factor is thrown in to allow for round off making
    // the current gcurrent.maxabs() a bit smaller than the previous,
    // which would make the current required accuracy less than the
    // gradient's actual accuracy and cause everything to be recomputed.
    accurate_enough = (function()->actual_gradient_accuracy() <=
                       accuracy_*roundoff_error_factor);

    if (!accurate_enough) {
      ExEnv::out0() << indent
           << "NOTICE: function()->actual_gradient_accuracy() > accuracy_:\n"
           << indent << scprintf(
             "        function()->actual_gradient_accuracy() = %15.8e",
             function()->actual_gradient_accuracy()) << endl
           << scprintf(
             "                                     accuracy_ = %15.8e",
             accuracy_) << endl;
    }
  } while(!accurate_enough);

  if (old_maxabs_gradient >= 0.0 && old_maxabs_gradient < maxabs_gradient) {
    ExEnv::out0() << indent
         << scprintf("NOTICE: maxabs_gradient increased from %8.4e to %8.4e",
                     old_maxabs_gradient, maxabs_gradient) << endl;
  }

  // update the hessian
  if (update_.nonnull()) {
    update_->update(hessian_,function(),xcurrent,gcurrent);
  }

  // begin efc junk
  // first diagonalize hessian
  RefSCMatrix evecs(dimension(),dimension(),matrixkit());
  RefDiagSCMatrix evals(dimension(),matrixkit());

  hessian_.diagonalize(evals,evecs);
  //evals.print("hessian eigenvalues");
  //evecs.print("hessian eigenvectors");

  // form gradient to local hessian modes F = Ug
  RefSCVector F = evecs.t() * gcurrent;
  //F.print("F");

  // figure out if hessian has the right number of negative eigenvalues
  int ncoord = evals.n();
  int npos=0,nneg=0;
  for (i=0; i < ncoord; i++) {
    if (evals.get_element(i) >= 0.0) npos++;
    else nneg++;
  }

  RefSCVector xdisp(dimension(),matrixkit());
  xdisp.assign(0.0);
  
  // for now, we always take the P-RFO for tstate (could take NR if
  // nneg==1, but we won't make that an option yet)
  if (tstate) {
    int mode = 0;

    if (modef) {
      // which mode are we following.  find mode with maximum overlap with
      // last mode followed
      if (last_mode_.nonnull()) {
        double overlap=0;
        for (i=0; i < ncoord; i++) {
          double S=0;
          for (j=0; j < ncoord; j++) {
            S += last_mode_.get_element(j)*evecs.get_element(j,i);
          }
          S = fabs(S);
          if (S > overlap) {
            mode = i;
            overlap = S;
          }
        }
      } else {
        last_mode_ = matrixkit()->vector(dimension());
      
        // find mode with max component = coord 0 which should be the
        // mode being followed
        double comp=0;
        for (i=0; i < ncoord; i++) {
          double S = fabs(evecs.get_element(0,i));
          if (S>comp) {
            mode=i;
            comp=S;
          }
        }
      }
    
      for (i=0; i < ncoord; i++)
        last_mode_(i) = evecs(i,mode);

      ExEnv::out0() << endl << indent << "\n following mode " << mode << endl;
    }
    
    double bk = evals(mode);
    double Fk = F(mode);
    double lambda_p = 0.5*bk + 0.5*sqrt(bk*bk + 4*Fk*Fk);
    
    double lambda_n;
    double nlambda=1.0;
    do {
      lambda_n=nlambda;
      nlambda=0;
      for (i=0; i < ncoord; i++) {
        if (i==mode) continue;
        
        nlambda += F.get_element(i)*F.get_element(i) /
                    (lambda_n - evals.get_element(i));
      }
    } while(fabs(nlambda-lambda_n) > 1.0e-8);

    ExEnv::out0()
         << indent << scprintf("lambda_p = %8.5g",lambda_p) << endl
         << indent << scprintf("lambda_n = %8.5g",lambda_n) << endl;

    // form Xk
    double Fkobkl = F(mode)/(evals(mode)-lambda_p);
    for (j=0; j < F.n(); j++)
      xdisp(j) = xdisp(j) - evecs(j,mode) * Fkobkl;
    
    // form displacement x = sum -Fi*Vi/(bi-lam)
    for (i=0; i < F.n(); i++) {
      if (i==mode) continue;
      
      double Fiobil = F(i) / (evals(i)-lambda_n);
      for (j=0; j < F.n(); j++) {
        xdisp(j) = xdisp(j) - evecs(j,i) * Fiobil;
      }
    }
    
 // minimum search
  } else {
    // evaluate lambda
    double lambda;
    double nlambda=1.0;
    do {
      lambda=nlambda;
      nlambda=0;
      for (i=0; i < F.n(); i++) {
        double Fi = F(i);
        nlambda += Fi*Fi / (lambda - evals.get_element(i));
      }
    } while(fabs(nlambda-lambda) > 1.0e-8);

    ExEnv::out0() << indent << scprintf("lambda = %8.5g", lambda) << endl;

  // form displacement x = sum -Fi*Vi/(bi-lam)
    for (i=0; i < F.n(); i++) {
      double Fiobil = F(i) / (evals(i)-lambda);
      for (j=0; j < F.n(); j++) {
        xdisp(j) = xdisp(j) - evecs(j,i) * Fiobil;
      }
    }
  }

  // scale the displacement vector if it's too large
  double tot = sqrt(xdisp.scalar_product(xdisp));
  if (tot > max_stepsize_) {
    double scal = max_stepsize_/tot;
    ExEnv::out0() << endl << indent
         << scprintf("stepsize of %f is too big, scaling by %f",tot,scal)
         << endl;
    xdisp.scale(scal);
    tot *= scal;
  }

  //xdisp.print("xdisp");

  // try steepest descent
  // RefSCVector xdisp = -1.0*gcurrent;
  RefSCVector xnext = xcurrent + xdisp;

  conv_->reset();
  conv_->get_grad(function());
  conv_->get_x(function());
  conv_->set_nextx(xnext);

  // check for conergence before resetting the geometry
  int converged = conv_->converged();
  if (converged)
    return converged;

  ExEnv::out0() << endl
       << indent << scprintf("taking step of size %f",tot) << endl;
                    
  function()->set_x(xnext);
  Ref t = function()->change_coordinates();
  apply_transform(t);

  // make the next gradient computed more accurate, since it will
  // be smaller
  accuracy_ = maxabs_gradient * maxabs_gradient_to_next_desired_accuracy;
  
  return converged;
}

void
EFCOpt::apply_transform(const Ref &t)
{
  if (t.null()) return;
  Optimize::apply_transform(t);
  if (last_mode_.nonnull()) t->transform_gradient(last_mode_);
  if (hessian_.nonnull()) t->transform_hessian(hessian_);
  if (update_.nonnull()) update_->apply_transform(t);
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/optimize/efc.h��������������������������������������������������������������0000644�0013352�0000144�00000006220�07452522325�017074� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// efc.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _math_optimize_efc_h
#define _math_optimize_efc_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 
#include 
#include 
#include 
#include 

namespace sc {

/**
The EFCOpt class implements
eigenvector following as described by Baker in J. Comput. Chem., Vol 7, No
4, 385-395, 1986.
*/
class EFCOpt: public Optimize {
  protected:
    int tstate;
    int modef;
  
    double maxabs_gradient;
    double convergence_;
    double accuracy_;

    RefSymmSCMatrix hessian_;
    Ref update_;
    RefSCVector last_mode_;

  public:
    /** The KeyVal constructor reads the following keywords:

        


        
update
 This gives an HessianUpdate object.  The
        default is to not update the hessian.

        
transition_state
 If this is true than a transition
        state search will be performed. The default is false.

        
mode_following
 If this is true, then the initial
        search direction for a transition state search will be choosen to
        similar to the first coordinate of the Function.  The default is
        false.

        
hessian
 By default, the guess hessian is obtained
        from the Function object.  This keyword specifies an lower triangle
        array (the second index must be less than or equal to than the
        first) that replaces the guess hessian.  If some of the elements
        are not given, elements from the guess hessian will be used.

        
accuracy
 The accuracy with which the first
        gradient will be computed.  If this is too large, it may be
        necessary to evaluate the first gradient point twice.  If it is too
        small, it may take longer to evaluate the first point. The default
        is 0.0001.

        
 */
    EFCOpt(const Ref&);
    EFCOpt(StateIn&);
    ~EFCOpt();
    void save_data_state(StateOut&);

    void apply_transform(const Ref&);

    void init();
    int update();
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
mpqc-2.3.1/src/lib/math/optimize/function.h0000644001335200001440000001616607452522325020176 0ustar  cljanssusers//
// function.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma interface
#endif

#ifndef _math_optimize_function_h
#define _math_optimize_function_h

#include 
#include 

#include 
#include 
#include 
#include 

namespace sc {

/** The Function class is an abstract base class that,
    given a set of coordinates, will compute a value and possibly
    a gradient and hessian at that point. */
class Function: virtual public SavableState, public Compute {
  protected:
    Ref matrixkit_;          ///< Used to construct new matrices.

    RefSCVector x_;                     ///< The variables.
    RefSCDimension dim_;                ///< The dimension of x_.
    AccResultdouble value_;             ///< The value of the function at x_.
    AccResultRefSCVector gradient_;     ///< The gradient at x_
    AccResultRefSymmSCMatrix hessian_;  ///< The hessian at x_.

    /** @name Update Members
        Update the various computable results.
    */
    //@{
    virtual void set_value(double);
    virtual void set_gradient(RefSCVector&);
    virtual void set_hessian(RefSymmSCMatrix&);
    //@}

    /** Set the SCMatrixKit that should be used to
        construct the requisite vectors and matrices. */
    virtual void set_matrixkit(const Ref&);
    virtual void set_dimension(const RefSCDimension&);

    /** @name Accuracy Setting Members
        Set the accuracies with which the various computables
        have been computed. */
    //@{
    virtual void set_actual_value_accuracy(double);
    virtual void set_actual_gradient_accuracy(double);
    virtual void set_actual_hessian_accuracy(double);
    //@}

    /// Get read/write access to the coordinates for modification.
    RefSCVector& get_x_reference() { obsolete(); return x_; }

    /** Change the coordinate system and apply the given transform to
        intermediates matrices and vectors. */
    void do_change_coordinates(const Ref&);
  public:
    Function();
    Function(StateIn&);
    Function(const Function&);

    /** The keyval constructor reads the following keywords:
        


        
matrixkit
 Gives a SCMatrixKit
        object.  If it is not specified, a default SCMatrixKit is selected.

        
value_accuracy
 Sets the accuracy to which values are
        computed.  The default is the machine accuracy.

        
gradient_accuracy
 Sets the accuracy to which
        gradients are computed.  The default is the machine accuracy.

        
hessian_accuracy
 Sets the accuracy to which
        hessians are computed.  The default is the machine accuracy.

        
 */
    Function(const Ref&, double funcacc = DBL_EPSILON,
             double gradacc = DBL_EPSILON, double hessacc = DBL_EPSILON);
    virtual ~Function();

    Function & operator=(const Function&);

    /** Return the SCMatrixKit used to construct
        vectors and matrices. */
    Ref matrixkit() const;
    /// Return the SCDimension of the problem.
    RefSCDimension dimension() const;

    virtual void save_data_state(StateOut&);

    /// Return the value of the function.
    virtual double value();
    /// Returns nonzero if the current value is not up-to-date.
    int value_needed() const;
    /** If passed a nonzero number, compute the value the next
        time compute() is called.  Return a nonzero number
        if the value was previously to be computed. */
    int do_value(int);
    AccResultdouble& value_result() { return value_; }

    /// Set the accuracy to which the value is to be computed.
    virtual void set_desired_value_accuracy(double);
    /// Return the accuracy with which the value has been computed.
    virtual double actual_value_accuracy() const;
    /// Return the accuracy with which the value is to be computed.
    virtual double desired_value_accuracy() const;

    /** @name Gradient Members
        These are analogous to the routines that deal with values,
        but work with gradients instead. */
    //@{
    virtual RefSCVector gradient();
    int gradient_needed() const;
    int do_gradient(int);
    virtual void set_desired_gradient_accuracy(double);
    virtual double actual_gradient_accuracy() const;
    virtual double desired_gradient_accuracy() const;
    AccResultRefSCVector& gradient_result() { return gradient_; }
    //@}

    /** @name Hessian Members
        These are analogous to the routines that deal with values,
        but work with the hessian instead. */
    //@{
    virtual RefSymmSCMatrix hessian();
    int hessian_needed() const;
    int do_hessian(int);
    virtual void set_desired_hessian_accuracy(double);
    virtual double actual_hessian_accuracy() const;
    virtual double desired_hessian_accuracy() const;
    AccResultRefSymmSCMatrix& hessian_result() { return hessian_; }
    //@}

    // hessian by gradients at finite displacements
    // virtual RefSCMatrix fd1_hessian();

    /// Compute a quick, approximate hessian.
    virtual void guess_hessian(RefSymmSCMatrix&);
    virtual RefSymmSCMatrix inverse_hessian(RefSymmSCMatrix&);

    /** Information about the availability of values, gradients,
        and hessians. */
    virtual int value_implemented() const;
    virtual int gradient_implemented() const;
    virtual int hessian_implemented() const;

    /// Set and retrieve the coordinate values.
    virtual void set_x(const RefSCVector&);
    RefSCVector get_x() const { return x_.copy(); }
    const RefSCVector& get_x_no_copy() const { return x_; }

    /** An optimizer can call change coordinates periodically to give the
        function an opportunity to change its coordinate system.  A return
        value of 0 means the coordinates were not changed.  Otherwise, a
        transform object to the new coordinate system is return.  The
        function object applies the transform to any objects it contains.
        This will obsolete the function data. */
    virtual Ref change_coordinates();

    /// Print information about the object.
    virtual void print(std::ostream& = ExEnv::out0()) const;
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/math/optimize/gdiis.cc0000644001335200001440000002411407456665326017613 0ustar  cljanssusers//
// gdiis.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

/////////////////////////////////////////////////////////////////////////
// GDIISOpt

static ClassDesc GDIISOpt_cd(
  typeid(GDIISOpt),"GDIISOpt",1,"public Optimize",
  0, create, create);

GDIISOpt::GDIISOpt(const Ref&keyval):
  Optimize(keyval),
  diis_iter(0),
  maxabs_gradient(-1.0)
{
  nsave = keyval->intvalue("ngdiis");
  if (keyval->error() != KeyVal::OK) nsave = 5;
  
  update_ << keyval->describedclassvalue("update");
  update_->set_inverse();
  
  convergence_ = keyval->doublevalue("convergence");
  if (keyval->error() != KeyVal::OK) convergence_ = 1.0e-6;
  
  accuracy_ = keyval->doublevalue("accuracy");
  if (keyval->error() != KeyVal::OK) accuracy_ = 0.0001;

  RefSymmSCMatrix hessian(dimension(),matrixkit());
  // get a guess hessian from the function
  function()->guess_hessian(hessian);
  
  // see if any hessian matrix elements have been given in the input
  if (keyval->exists("hessian")) {
    int n = hessian.n();
    for (int i=0; iexists("hessian",i)) {
        for (int j=0; j<=i; j++) {
          double tmp = keyval->doublevalue("hessian",i,j);
          if (keyval->error() == KeyVal::OK) hessian(i,j) = tmp;
        }
      }
    }
  }
  ihessian_ = function()->inverse_hessian(hessian);

  coords_ = new RefSCVector[nsave];
  grad_ = new RefSCVector[nsave];
  error_ = new RefSCVector[nsave];

  for (int i=0; i < nsave; i++) {
    coords_[i] = matrixkit()->vector(dimension()); coords_[i]->assign(0.0);
    grad_[i] = matrixkit()->vector(dimension()); grad_[i]->assign(0.0);
    error_[i] = matrixkit()->vector(dimension()); error_[i]->assign(0.0);
  }
}

GDIISOpt::GDIISOpt(StateIn&s):
  SavableState(s),
  Optimize(s)
{
  s.get(nsave);
  s.get(diis_iter);
  ihessian_ = matrixkit()->symmmatrix(dimension());
  ihessian_.restore(s);
  update_ << SavableState::restore_state(s);
  s.get(convergence_);
  s.get(accuracy_);
  s.get(maxabs_gradient);
  coords_ = new RefSCVector[nsave];
  grad_ = new RefSCVector[nsave];
  error_ = new RefSCVector[nsave];
  for (int i=0; i < nsave; i++) {
    coords_[i] = matrixkit()->vector(dimension());
    grad_[i] = matrixkit()->vector(dimension());
    error_[i] = matrixkit()->vector(dimension());
    coords_[i].restore(s);
    grad_[i].restore(s);
    error_[i].restore(s);
  }
}

GDIISOpt::~GDIISOpt()
{
  delete[] coords_;
  delete[] grad_;
  delete[] error_;
}

void
GDIISOpt::save_data_state(StateOut&s)
{
  Optimize::save_data_state(s);
  s.put(nsave);
  s.put(diis_iter);
  ihessian_.save(s);
  SavableState::save_state(update_.pointer(),s);
  s.put(convergence_);
  s.put(accuracy_);
  s.put(maxabs_gradient);
  for (int i=0; i < nsave; i++) {
    coords_[i].save(s);
    grad_[i].save(s);
    error_[i].save(s);
  }
}

void
GDIISOpt::init()
{
  Optimize::init();
  maxabs_gradient = -1.0;
}

int
GDIISOpt::update()
{
  int i,j,ii,jj;
  
  // these are good candidates to be input options
  const double maxabs_gradient_to_desired_accuracy = 0.05;
  const double maxabs_gradient_to_next_desired_accuracy = 0.005;
  const double roundoff_error_factor = 1.1;

  // the gradient convergence criterion.
  double old_maxabs_gradient = maxabs_gradient;
  RefSCVector xcurrent;
  RefSCVector gcurrent;

  // get the next gradient at the required level of accuracy.
  // usually only one pass is needed, unless we happen to find
  // that the accuracy was set too low.
  int accurate_enough;
  do {
    // compute the current point
    function()->set_desired_gradient_accuracy(accuracy_);
    
    xcurrent = function()->get_x();
    gcurrent = function()->gradient().copy();

    // compute the gradient convergence criterion now so i can see if
    // the accuracy needs to be tighter
    maxabs_gradient = gcurrent.maxabs();
    // compute the required accuracy
    accuracy_ = maxabs_gradient * maxabs_gradient_to_desired_accuracy;

    // The roundoff_error_factor is thrown in to allow for round off making
    // the current gcurrent.maxabs() a bit smaller than the previous,
    // which would make the current required accuracy less than the
    // gradient's actual accuracy and cause everything to be recomputed.
    accurate_enough = (function()->actual_gradient_accuracy() <=
                       accuracy_*roundoff_error_factor);

    if (!accurate_enough) {
      ExEnv::out0() << indent
           << "NOTICE: function()->actual_gradient_accuracy() > accuracy_:\n"
           << indent
           << scprintf(
             "        function()->actual_gradient_accuracy() = %15.8e",
             function()->actual_gradient_accuracy()) << endl << indent
           << scprintf(
             "                                     accuracy_ = %15.8e",
             accuracy_) << endl;
    }
  } while(!accurate_enough);

  if (old_maxabs_gradient >= 0.0 && old_maxabs_gradient < maxabs_gradient) {
    ExEnv::out0() << indent
         << scprintf("NOTICE: maxabs_gradient increased from %8.4e to %8.4e",
                     old_maxabs_gradient, maxabs_gradient) << endl;
  }

  // update the hessian
  if (update_.nonnull()) {
    update_->update(ihessian_,function(),xcurrent,gcurrent);
  }

  diis_iter++;

  int howmany = (diis_iter < nsave) ? diis_iter : nsave;

  if (diis_iter <= nsave) {
    coords_[diis_iter-1] = xcurrent;
    grad_[diis_iter-1] = gcurrent;
  } else {
    for (i=0; i < nsave-1; i++) {
      coords_[i] = coords_[i+1];
      grad_[i] = grad_[i+1];
    }
    coords_[nsave-1] = xcurrent;
    grad_[nsave-1] = gcurrent;
  }
  
  // take the step
  if (diis_iter==1 || maxabs_gradient > 0.05) {
    // just take the Newton-Raphson step first iteration
    RefSCVector xdisp = -1.0*(ihessian_ * gcurrent);
    // try steepest descent
    // RefSCVector xdisp = -1.0*gcurrent;
    
    // scale displacement vector if it's too large
    double tot = sqrt(xdisp.scalar_product(xdisp));
    if (tot > max_stepsize_) {
      double scal = max_stepsize_/tot;
      ExEnv::out0() << endl << indent
           << scprintf("stepsize of %f is too big, scaling by %f",tot,scal)
           << endl;
      xdisp.scale(scal);
      tot *= scal;
    }
                    
    RefSCVector xnext = xcurrent + xdisp;
    
    conv_->reset();
    conv_->get_grad(function());
    conv_->get_x(function());
    conv_->set_nextx(xnext);

    // check for conergence before resetting the geometry
    int converged = conv_->converged();
    if (converged)
      return converged;

    ExEnv::out0() << endl << indent
         << scprintf("taking step of size %f", tot) << endl;
    
    function()->set_x(xnext);

    // make the next gradient computed more accurate, since it will
    // be smaller
    accuracy_ = maxabs_gradient * maxabs_gradient_to_next_desired_accuracy;
  
    return converged;
  }

  // form the error vectors
  for (i=0; i < howmany; i++)
    error_[i] = -1.0*(ihessian_ * grad_[i]);

  // and form the A matrix
  RefSCMatrix A;
  RefSCVector coeff;
  int ntry=0;

  do {
    int num = howmany-ntry;

    RefSCDimension size = new SCDimension(num+1);
    Ref lkit = new LocalSCMatrixKit;
    A = lkit->matrix(size,size);
    coeff = lkit->vector(size);

    for (ii=0, i=ntry; i < howmany; i++,ii++) {
      coeff(ii) = 0;
      for (j=ntry,jj=0; j <= i; j++,jj++) {
        A(ii,jj) = error_[i].scalar_product(error_[j]);
        A(jj,ii) = A(ii,jj);
      }
    }

    A->scale(1.0/A(0,0));

    coeff(num) = 1.0;
    for (i=0; i < num; i++)
      A(num,i) = A(i,num) = 1.0;

    A(num,num) = 0;

    ntry++;

  } while (fabs(A.solve_lin(coeff)) < 1.0e-12);

  RefSCVector xstar = matrixkit()->vector(dimension());
  RefSCVector delstar = matrixkit()->vector(dimension());

  xstar.assign(0.0);
  delstar.assign(0.0);

  for (i=0,ii=ntry-1; ii < howmany; i++,ii++) {
    RefSCVector tmp = grad_[ii].copy(); tmp.scale(coeff[i]);
    delstar.accumulate(tmp);
    tmp = coords_[ii].copy(); tmp.scale(coeff[i]);
    xstar.accumulate(tmp);
  }

  RefSCVector xdisp = xstar - xcurrent - ihessian_*delstar;
  // scale displacement vector if it's too large
  double tot = sqrt(xdisp.scalar_product(xdisp));
  if (tot > max_stepsize_) {
    double scal = max_stepsize_/tot;
    ExEnv::out0() << endl << indent
         << scprintf("stepsize of %f is too big, scaling by %f",tot,scal)
         << endl;
    xdisp.scale(scal);
    tot *= scal;
  }

  RefSCVector xnext = xcurrent + xdisp;

  conv_->reset();
  conv_->get_grad(function());
  conv_->get_x(function());
  conv_->set_nextx(xnext);

  // check for conergence before resetting the geometry
  int converged = conv_->converged();
  if (converged)
    return converged;

  ExEnv::out0() << endl << indent
       << scprintf("taking step of size %f", tot) << endl;
  
  function()->set_x(xnext);

  // make the next gradient computed more accurate, since it will
  // be smaller
  accuracy_ = maxabs_gradient * maxabs_gradient_to_next_desired_accuracy;
  
  return converged;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/optimize/gdiis.h������������������������������������������������������������0000644�0013352�0000144�00000003576�07452522325�017451� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// gdiis.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _math_optimize_gdiis_h
#define _math_optimize_gdiis_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 
#include 
#include 
#include 
#include 

namespace sc {

// //////////////////////////////////////////////////////////////////////
// gdiis

class GDIISOpt: public Optimize {
  protected:
    int nsave;
    int diis_iter;
  
    double maxabs_gradient;
    double convergence_;
    double accuracy_;

    RefSCVector *coords_;
    RefSCVector *grad_;
    RefSCVector *error_;

    RefSymmSCMatrix ihessian_;
    Ref update_;

  public:
    GDIISOpt(const Ref&);
    GDIISOpt(StateIn&);
    ~GDIISOpt();
    void save_data_state(StateOut&);

    void init();
    int update();
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
����������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/optimize/kvopt.cc�����������������������������������������������������������0000644�0013352�0000144�00000005341�10245263002�017627� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// kvopt.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

#include 
#include 
#include 

#include 

using namespace sc;

int
main(int argc, char** argv)
{
  if (argc != 3) {
      ExEnv::errn() << scprintf("Usage: %s inputfile keyword\n", argv[0]);
      exit(1);
    }
  char* inputfile = argv[1];
  char* keyword = argv[2];

  std::ifstream fp(inputfile);
  if (fp.bad()) {
      ExEnv::errn() << scprintf("%s: error opening input file \"%s\"\n",
                       argv[0], inputfile);
      perror("fopen");
      exit(1);
    }

  Ref keyval = new ParsedKeyVal(fp);

  if (!keyval->exists(keyword)) {
      ExEnv::errn() << scprintf("%s: keyword \"%s\" doesn't exist in file \"%s\"\n",
                       argv[0], keyword, inputfile);
      exit(1);
    }

  if (!keyval->classname(keyword)) {
      ExEnv::errn() << scprintf("%s: keyword \"%s\" in file \"%s\" is not an object\n",
                       argv[0], keyword, inputfile);
      exit(1);
    }

  Ref dc = keyval->describedclassvalue(keyword);

  if (dc.null()) {
      ExEnv::errn() << scprintf("%s: keyword \"%s\" in file \"%s\" could not be"
                       " converted into a DescribedClass object\n",
                       argv[0], keyword, inputfile);
      exit(1);
    }

  Ref opt;
  opt << dc;

  if (opt.null()) {
      ExEnv::errn() << scprintf("%s: keyword \"%s\" in file \"%s\" could not be"
                       " converted into an Optimize object\n",
                       argv[0], keyword, inputfile);
      exit(1);
    }

  opt->optimize();

  return 0;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/optimize/lbfgs.f������������������������������������������������������������0000644�0013352�0000144�00000115001�10405572053�017423� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������c Below are the contents of the original file that was used to generate
c mcsearch.h and mcsearch.cc.  Only the mcsrch and mcstep routines are
c used.  This file is not compiled or otherwise used.
C     ----------------------------------------------------------------------
C     This file contains the LBFGS algorithm and supporting routines
C
C     ****************
C     LBFGS SUBROUTINE
C     ****************
C
      SUBROUTINE LBFGS(N,M,X,F,G,DIAGCO,DIAG,IPRINT,EPS,XTOL,W,IFLAG)
C
      INTEGER N,M,IPRINT(2),IFLAG
      DOUBLE PRECISION X(N),G(N),DIAG(N),W(N*(2*M+1)+2*M)
      DOUBLE PRECISION F,EPS,XTOL
      INTEGER DIAGCO
C
C        LIMITED MEMORY BFGS METHOD FOR LARGE SCALE OPTIMIZATION
C                          JORGE NOCEDAL
C                        *** July 1990 ***
C
C 
C     This subroutine solves the unconstrained minimization problem
C 
C                      min F(x),    x= (x1,x2,...,xN),
C
C      using the limited memory BFGS method. The routine is especially
C      effective on problems involving a large number of variables. In
C      a typical iteration of this method an approximation Hk to the
C      inverse of the Hessian is obtained by applying M BFGS updates to
C      a diagonal matrix Hk0, using information from the previous M steps.
C      The user specifies the number M, which determines the amount of
C      storage required by the routine. The user may also provide the
C      diagonal matrices Hk0 if not satisfied with the default choice.
C      The algorithm is described in "On the limited memory BFGS method
C      for large scale optimization", by D. Liu and J. Nocedal,
C      Mathematical Programming B 45 (1989) 503-528.
C 
C      The user is required to calculate the function value F and its
C      gradient G. In order to allow the user complete control over
C      these computations, reverse  communication is used. The routine
C      must be called repeatedly under the control of the parameter
C      IFLAG. 
C
C      The steplength is determined at each iteration by means of the
C      line search routine MCVSRCH, which is a slight modification of
C      the routine CSRCH written by More' and Thuente.
C 
C      The calling statement is 
C 
C          CALL LBFGS(N,M,X,F,G,DIAGCO,DIAG,IPRINT,EPS,XTOL,W,IFLAG)
C 
C      where
C 
C     N       is an INTEGER variable that must be set by the user to the
C             number of variables. It is not altered by the routine.
C             Restriction: N>0.
C 
C     M       is an INTEGER variable that must be set by the user to
C             the number of corrections used in the BFGS update. It
C             is not altered by the routine. Values of M less than 3 are
C             not recommended; large values of M will result in excessive
C             computing time. 3<= M <=7 is recommended. Restriction: M>0.
C 
C     X       is a DOUBLE PRECISION array of length N. On initial entry
C             it must be set by the user to the values of the initial
C             estimate of the solution vector. On exit with IFLAG=0, it
C             contains the values of the variables at the best point
C             found (usually a solution).
C 
C     F       is a DOUBLE PRECISION variable. Before initial entry and on
C             a re-entry with IFLAG=1, it must be set by the user to
C             contain the value of the function F at the point X.
C 
C     G       is a DOUBLE PRECISION array of length N. Before initial
C             entry and on a re-entry with IFLAG=1, it must be set by
C             the user to contain the components of the gradient G at
C             the point X.
C 
C     DIAGCO  is a LOGICAL variable that must be set to .TRUE. if the
C             user  wishes to provide the diagonal matrix Hk0 at each
C             iteration. Otherwise it should be set to .FALSE., in which
C             case  LBFGS will use a default value described below. If
C             DIAGCO is set to .TRUE. the routine will return at each
C             iteration of the algorithm with IFLAG=2, and the diagonal
C              matrix Hk0  must be provided in the array DIAG.
C 
C 
C     DIAG    is a DOUBLE PRECISION array of length N. If DIAGCO=.TRUE.,
C             then on initial entry or on re-entry with IFLAG=2, DIAG
C             it must be set by the user to contain the values of the 
C             diagonal matrix Hk0.  Restriction: all elements of DIAG
C             must be positive.
C 
C     IPRINT  is an INTEGER array of length two which must be set by the
C             user.
C 
C             IPRINT(1) specifies the frequency of the output:
C                IPRINT(1) < 0 : no output is generated,
C                IPRINT(1) = 0 : output only at first and last iteration,
C                IPRINT(1) > 0 : output every IPRINT(1) iterations.
C 
C             IPRINT(2) specifies the type of output generated:
C                IPRINT(2) = 0 : iteration count, number of function 
C                                evaluations, function value, norm of the
C                                gradient, and steplength,
C                IPRINT(2) = 1 : same as IPRINT(2)=0, plus vector of
C                                variables and  gradient vector at the
C                                initial point,
C                IPRINT(2) = 2 : same as IPRINT(2)=1, plus vector of
C                                variables,
C                IPRINT(2) = 3 : same as IPRINT(2)=2, plus gradient vector.
C 
C 
C     EPS     is a positive DOUBLE PRECISION variable that must be set by
C             the user, and determines the accuracy with which the solution
C             is to be found. The subroutine terminates when
C
C                         ||G|| < EPS max(1,||X||),
C
C             where ||.|| denotes the Euclidean norm.
C 
C     XTOL    is a  positive DOUBLE PRECISION variable that must be set by
C             the user to an estimate of the machine precision (e.g.
C             10**(-16) on a SUN station 3/60). The line search routine will
C             terminate if the relative width of the interval of uncertainty
C             is less than XTOL.
C 
C     W       is a DOUBLE PRECISION array of length N(2M+1)+2M used as
C             workspace for LBFGS. This array must not be altered by the
C             user.
C 
C     IFLAG   is an INTEGER variable that must be set to 0 on initial entry
C             to the subroutine. A return with IFLAG<0 indicates an error,
C             and IFLAG=0 indicates that the routine has terminated without
C             detecting errors. On a return with IFLAG=1, the user must
C             evaluate the function F and gradient G. On a return with
C             IFLAG=2, the user must provide the diagonal matrix Hk0.
C 
C             The following negative values of IFLAG, detecting an error,
C             are possible:
C 
C              IFLAG=-1  The line search routine MCSRCH failed. The
C                        parameter INFO provides more detailed information
C                        (see also the documentation of MCSRCH):
C
C                       INFO = 0  IMPROPER INPUT PARAMETERS.
C
C                       INFO = 2  RELATIVE WIDTH OF THE INTERVAL OF
C                                 UNCERTAINTY IS AT MOST XTOL.
C
C                       INFO = 3  MORE THAN 20 FUNCTION EVALUATIONS WERE
C                                 REQUIRED AT THE PRESENT ITERATION.
C
C                       INFO = 4  THE STEP IS TOO SMALL.
C
C                       INFO = 5  THE STEP IS TOO LARGE.
C
C                       INFO = 6  ROUNDING ERRORS PREVENT FURTHER PROGRESS. 
C                                 THERE MAY NOT BE A STEP WHICH SATISFIES
C                                 THE SUFFICIENT DECREASE AND CURVATURE
C                                 CONDITIONS. TOLERANCES MAY BE TOO SMALL.
C
C 
C              IFLAG=-2  The i-th diagonal element of the diagonal inverse
C                        Hessian approximation, given in DIAG, is not
C                        positive.
C           
C              IFLAG=-3  Improper input parameters for LBFGS (N or M are
C                        not positive).
C 
C
C
C    ON THE DRIVER:
C
C    The program that calls LBFGS must contain the declaration:
C
C                       EXTERNAL LB2
C
C    LB2 is a BLOCK DATA that defines the default values of several
C    parameters described in the COMMON section. 
C
C 
C 
C    COMMON:
C 
C     The subroutine contains one common area, which the user may wish to
C    reference:
C 
         COMMON /LB3/MP,LP,GTOL,STPMIN,STPMAX
C 
C    MP  is an INTEGER variable with default value 6. It is used as the
C        unit number for the printing of the monitoring information
C        controlled by IPRINT.
C 
C    LP  is an INTEGER variable with default value 6. It is used as the
C        unit number for the printing of error messages. This printing
C        may be suppressed by setting LP to a non-positive value.
C 
C    GTOL is a DOUBLE PRECISION variable with default value 0.9, which
C        controls the accuracy of the line search routine MCSRCH. If the
C        function and gradient evaluations are inexpensive with respect
C        to the cost of the iteration (which is sometimes the case when
C        solving very large problems) it may be advantageous to set GTOL
C        to a small value. A typical small value is 0.1.  Restriction:
C        GTOL should be greater than 1.D-04.
C 
C    STPMIN and STPMAX are non-negative DOUBLE PRECISION variables which
C        specify lower and uper bounds for the step in the line search.
C        Their default values are 1.D-20 and 1.D+20, respectively. These
C        values need not be modified unless the exponents are too large
C        for the machine being used, or unless the problem is extremely
C        badly scaled (in which case the exponents should be increased).
C 
C
C  MACHINE DEPENDENCIES
C
C        The only variables that are machine-dependent are XTOL,
C        STPMIN and STPMAX.
C 
C
C  GENERAL INFORMATION
C 
C    Other routines called directly:  DAXPY, DDOT, LB1, MCSRCH
C 
C    Input/Output  :  No input; diagnostic messages on unit MP and
C                     error messages on unit LP.
C 
C 
C     - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
C
      DOUBLE PRECISION GTOL,ONE,ZERO,GNORM,DDOT,STP1,FTOL,STPMIN,
     .                 STPMAX,STP,YS,YY,SQ,YR,BETA,XNORM
      INTEGER MP,LP,ITER,NFUN,POINT,ISPT,IYPT,MAXFEV,INFO,
     .        BOUND,NPT,CP,I,NFEV,INMC,IYCN,ISCN
      LOGICAL FINISH
C
      SAVE
      DATA ONE,ZERO/1.0D+0,0.0D+0/
C
C     INITIALIZE
C     ----------
C
      IF(IFLAG.EQ.0) GO TO 10
      GO TO (172,100) IFLAG
  10  ITER= 0
      IF(N.LE.0.OR.M.LE.0) GO TO 196
      IF(GTOL.LE.1.D-04) THEN
        IF(LP.GT.0) WRITE(LP,245)
        GTOL=9.D-01
      ENDIF
      NFUN= 1
      POINT= 0
      FINISH= .FALSE.
      IF(DIAGCO.NE.0) THEN
         DO 30 I=1,N
 30      IF (DIAG(I).LE.ZERO) GO TO 195
      ELSE
         DO 40 I=1,N
 40      DIAG(I)= 1.0D0
      ENDIF
C
C     THE WORK VECTOR W IS DIVIDED AS FOLLOWS:
C     ---------------------------------------
C     THE FIRST N LOCATIONS ARE USED TO STORE THE GRADIENT AND
C         OTHER TEMPORARY INFORMATION.
C     LOCATIONS (N+1)...(N+M) STORE THE SCALARS RHO.
C     LOCATIONS (N+M+1)...(N+2M) STORE THE NUMBERS ALPHA USED
C         IN THE FORMULA THAT COMPUTES H*G.
C     LOCATIONS (N+2M+1)...(N+2M+NM) STORE THE LAST M SEARCH
C         STEPS.
C     LOCATIONS (N+2M+NM+1)...(N+2M+2NM) STORE THE LAST M
C         GRADIENT DIFFERENCES.
C
C     THE SEARCH STEPS AND GRADIENT DIFFERENCES ARE STORED IN A
C     CIRCULAR ORDER CONTROLLED BY THE PARAMETER POINT.
C
      ISPT= N+2*M
      IYPT= ISPT+N*M     
      DO 50 I=1,N
 50   W(ISPT+I)= -G(I)*DIAG(I)
      GNORM= DSQRT(DDOT(N,G,1,G,1))
      STP1= ONE/GNORM
C
C     PARAMETERS FOR LINE SEARCH ROUTINE
C     
      FTOL= 1.0D-4
      MAXFEV= 20
C
      IF(IPRINT(1).GE.0) CALL LB1(IPRINT,ITER,NFUN,
     *                     GNORM,N,M,X,F,G,STP,FINISH)
C
C    --------------------
C     MAIN ITERATION LOOP
C    --------------------
C
 80   ITER= ITER+1
      INFO=0
      BOUND=ITER-1
      IF(ITER.EQ.1) GO TO 165
      IF (ITER .GT. M)BOUND=M
C
         YS= DDOT(N,W(IYPT+NPT+1),1,W(ISPT+NPT+1),1)
      IF(DIAGCO.EQ.0) THEN
         YY= DDOT(N,W(IYPT+NPT+1),1,W(IYPT+NPT+1),1)
         DO 90 I=1,N
   90    DIAG(I)= YS/YY
      ELSE
         IFLAG=2
         RETURN
      ENDIF
 100  CONTINUE
      IF(DIAGCO.NE.0) THEN
        DO 110 I=1,N
 110    IF (DIAG(I).LE.ZERO) GO TO 195
      ENDIF
C
C     COMPUTE -H*G USING THE FORMULA GIVEN IN: Nocedal, J. 1980,
C     "Updating quasi-Newton matrices with limited storage",
C     Mathematics of Computation, Vol.24, No.151, pp. 773-782.
C     ---------------------------------------------------------
C
      CP= POINT
      IF (POINT.EQ.0) CP=M
      W(N+CP)= ONE/YS
      DO 112 I=1,N
 112  W(I)= -G(I)
      CP= POINT
      DO 125 I= 1,BOUND
         CP=CP-1
         IF (CP.EQ. -1)CP=M-1
         SQ= DDOT(N,W(ISPT+CP*N+1),1,W,1)
         INMC=N+M+CP+1
         IYCN=IYPT+CP*N
         W(INMC)= W(N+CP+1)*SQ
         CALL DAXPY(N,-W(INMC),W(IYCN+1),1,W,1)
 125  CONTINUE
C
      DO 130 I=1,N
 130  W(I)=DIAG(I)*W(I)
C
      DO 145 I=1,BOUND
         YR= DDOT(N,W(IYPT+CP*N+1),1,W,1)
         BETA= W(N+CP+1)*YR
         INMC=N+M+CP+1
         BETA= W(INMC)-BETA
         ISCN=ISPT+CP*N
         CALL DAXPY(N,BETA,W(ISCN+1),1,W,1)
         CP=CP+1
         IF (CP.EQ.M)CP=0
 145  CONTINUE
C
C     STORE THE NEW SEARCH DIRECTION
C     ------------------------------
C
       DO 160 I=1,N
 160   W(ISPT+POINT*N+I)= W(I)
C
C     OBTAIN THE ONE-DIMENSIONAL MINIMIZER OF THE FUNCTION 
C     BY USING THE LINE SEARCH ROUTINE MCSRCH
C     ----------------------------------------------------
 165  NFEV=0
      STP=ONE
      IF (ITER.EQ.1) STP=STP1
      DO 170 I=1,N
 170  W(I)=G(I)
 172  CONTINUE
      CALL MCSRCH(N,X,F,G,W(ISPT+POINT*N+1),STP,FTOL,
     *            XTOL,MAXFEV,INFO,NFEV,DIAG)
      IF (INFO .EQ. -1) THEN
        IFLAG=1
        RETURN
      ENDIF
      IF (INFO .NE. 1) GO TO 190
      NFUN= NFUN + NFEV
C
C     COMPUTE THE NEW STEP AND GRADIENT CHANGE 
C     -----------------------------------------
C
      NPT=POINT*N
      DO 175 I=1,N
      W(ISPT+NPT+I)= STP*W(ISPT+NPT+I)
 175  W(IYPT+NPT+I)= G(I)-W(I)
      POINT=POINT+1
      IF (POINT.EQ.M)POINT=0
C
C     TERMINATION TEST
C     ----------------
C
      GNORM= DSQRT(DDOT(N,G,1,G,1))
      XNORM= DSQRT(DDOT(N,X,1,X,1))
      XNORM= DMAX1(1.0D0,XNORM)
      IF (GNORM/XNORM .LE. EPS) FINISH=.TRUE.
C
      IF(IPRINT(1).GE.0) CALL LB1(IPRINT,ITER,NFUN,
     *               GNORM,N,M,X,F,G,STP,FINISH)
      IF (FINISH) THEN
         IFLAG=0
         RETURN
      ENDIF
      GO TO 80
C
C     ------------------------------------------------------------
C     END OF MAIN ITERATION LOOP. ERROR EXITS.
C     ------------------------------------------------------------
C
 190  IFLAG=-1
      IF(LP.GT.0) WRITE(LP,200) INFO
      RETURN
 195  IFLAG=-2
      IF(LP.GT.0) WRITE(LP,235) I
      RETURN
 196  IFLAG= -3
      IF(LP.GT.0) WRITE(LP,240)
C
C     FORMATS
C     -------
C
 200  FORMAT(/' IFLAG= -1 ',/' LINE SEARCH FAILED. SEE'
     .          ' DOCUMENTATION OF ROUTINE MCSRCH',/' ERROR RETURN'
     .          ' OF LINE SEARCH: INFO= ',I2,/
     .          ' POSSIBLE CAUSES: FUNCTION OR GRADIENT ARE INCORRECT',/,
     .          ' OR INCORRECT TOLERANCES')
 235  FORMAT(/' IFLAG= -2',/' THE',I5,'-TH DIAGONAL ELEMENT OF THE',/,
     .       ' INVERSE HESSIAN APPROXIMATION IS NOT POSITIVE')
 240  FORMAT(/' IFLAG= -3',/' IMPROPER INPUT PARAMETERS (N OR M',
     .       ' ARE NOT POSITIVE)')
 245  FORMAT(/'  GTOL IS LESS THAN OR EQUAL TO 1.D-04',
     .       / ' IT HAS BEEN RESET TO 9.D-01')
      RETURN
      END
C
C     LAST LINE OF SUBROUTINE LBFGS
C
C
      SUBROUTINE LB1(IPRINT,ITER,NFUN,
     *                     GNORM,N,M,X,F,G,STP,FINISH)
C
C     -------------------------------------------------------------
C     THIS ROUTINE PRINTS MONITORING INFORMATION. THE FREQUENCY AND
C     AMOUNT OF OUTPUT ARE CONTROLLED BY IPRINT.
C     -------------------------------------------------------------
C
      INTEGER IPRINT(2),ITER,NFUN,LP,MP,N,M
      DOUBLE PRECISION X(N),G(N),F,GNORM,STP,GTOL,STPMIN,STPMAX
      LOGICAL FINISH
      COMMON /LB3/MP,LP,GTOL,STPMIN,STPMAX
C
      IF (ITER.EQ.0)THEN
           WRITE(MP,10)
           WRITE(MP,20) N,M
           WRITE(MP,30)F,GNORM
                 IF (IPRINT(2).GE.1)THEN
                     WRITE(MP,40)
                     WRITE(MP,50) (X(I),I=1,N)
                     WRITE(MP,60)
                     WRITE(MP,50) (G(I),I=1,N)
                  ENDIF
           WRITE(MP,10)
           WRITE(MP,70)
      ELSE
          IF ((IPRINT(1).EQ.0).AND.(ITER.NE.1.AND..NOT.FINISH))RETURN
              IF (IPRINT(1).NE.0)THEN
                   IF(MOD(ITER-1,IPRINT(1)).EQ.0.OR.FINISH)THEN
                         IF(IPRINT(2).GT.1.AND.ITER.GT.1) WRITE(MP,70)
                         WRITE(MP,80)ITER,NFUN,F,GNORM,STP
                   ELSE
                         RETURN
                   ENDIF
              ELSE
                   IF( IPRINT(2).GT.1.AND.FINISH) WRITE(MP,70)
                   WRITE(MP,80)ITER,NFUN,F,GNORM,STP
              ENDIF
              IF (IPRINT(2).EQ.2.OR.IPRINT(2).EQ.3)THEN
                    IF (FINISH)THEN
                        WRITE(MP,90)
                    ELSE
                        WRITE(MP,40)
                    ENDIF
                      WRITE(MP,50)(X(I),I=1,N)
                  IF (IPRINT(2).EQ.3)THEN
                      WRITE(MP,60)
                      WRITE(MP,50)(G(I),I=1,N)
                  ENDIF
              ENDIF
            IF (FINISH) WRITE(MP,100)
      ENDIF
C
 10   FORMAT('*************************************************')
 20   FORMAT('  N=',I5,'   NUMBER OF CORRECTIONS=',I2,
     .       /,  '       INITIAL VALUES')
 30   FORMAT(' F= ',1PD10.3,'   GNORM= ',1PD10.3)
 40   FORMAT(' VECTOR X= ')
 50   FORMAT(6(2X,1PD10.3))
 60   FORMAT(' GRADIENT VECTOR G= ')
 70   FORMAT(/'   I   NFN',4X,'FUNC',8X,'GNORM',7X,'STEPLENGTH'/)
 80   FORMAT(2(I4,1X),3X,3(1PD10.3,2X))
 90   FORMAT(' FINAL POINT X= ')
 100  FORMAT(/' THE MINIMIZATION TERMINATED WITHOUT DETECTING ERRORS.',
     .       /' IFLAG = 0')
C
      RETURN
      END
C     ******
C
C
C   ----------------------------------------------------------
C     DATA 
C   ----------------------------------------------------------
C
      BLOCK DATA LB2
      INTEGER LP,MP
      DOUBLE PRECISION GTOL,STPMIN,STPMAX
      COMMON /LB3/MP,LP,GTOL,STPMIN,STPMAX
      DATA MP,LP,GTOL,STPMIN,STPMAX/6,6,9.0D-01,1.0D-20,1.0D+20/
      END
C
C
C   ----------------------------------------------------------
C
      subroutine daxpy(n,da,dx,incx,dy,incy)
c
c     constant times a vector plus a vector.
c     uses unrolled loops for increments equal to one.
c     jack dongarra, linpack, 3/11/78.
c
      double precision dx(1),dy(1),da
      integer i,incx,incy,ix,iy,m,mp1,n
c
      if(n.le.0)return
      if (da .eq. 0.0d0) return
      if(incx.eq.1.and.incy.eq.1)go to 20
c
c        code for unequal increments or equal increments
c          not equal to 1
c
      ix = 1
      iy = 1
      if(incx.lt.0)ix = (-n+1)*incx + 1
      if(incy.lt.0)iy = (-n+1)*incy + 1
      do 10 i = 1,n
        dy(iy) = dy(iy) + da*dx(ix)
        ix = ix + incx
        iy = iy + incy
   10 continue
      return
c
c        code for both increments equal to 1
c
c
c        clean-up loop
c
   20 m = mod(n,4)
      if( m .eq. 0 ) go to 40
      do 30 i = 1,m
        dy(i) = dy(i) + da*dx(i)
   30 continue
      if( n .lt. 4 ) return
   40 mp1 = m + 1
      do 50 i = mp1,n,4
        dy(i) = dy(i) + da*dx(i)
        dy(i + 1) = dy(i + 1) + da*dx(i + 1)
        dy(i + 2) = dy(i + 2) + da*dx(i + 2)
        dy(i + 3) = dy(i + 3) + da*dx(i + 3)
   50 continue
      return
      end
C
C
C   ----------------------------------------------------------
C
      double precision function ddot(n,dx,incx,dy,incy)
c
c     forms the dot product of two vectors.
c     uses unrolled loops for increments equal to one.
c     jack dongarra, linpack, 3/11/78.
c
      double precision dx(1),dy(1),dtemp
      integer i,incx,incy,ix,iy,m,mp1,n
c
      ddot = 0.0d0
      dtemp = 0.0d0
      if(n.le.0)return
      if(incx.eq.1.and.incy.eq.1)go to 20
c
c        code for unequal increments or equal increments
c          not equal to 1
c
      ix = 1
      iy = 1
      if(incx.lt.0)ix = (-n+1)*incx + 1
      if(incy.lt.0)iy = (-n+1)*incy + 1
      do 10 i = 1,n
        dtemp = dtemp + dx(ix)*dy(iy)
        ix = ix + incx
        iy = iy + incy
   10 continue
      ddot = dtemp
      return
c
c        code for both increments equal to 1
c
c
c        clean-up loop
c
   20 m = mod(n,5)
      if( m .eq. 0 ) go to 40
      do 30 i = 1,m
        dtemp = dtemp + dx(i)*dy(i)
   30 continue
      if( n .lt. 5 ) go to 60
   40 mp1 = m + 1
      do 50 i = mp1,n,5
        dtemp = dtemp + dx(i)*dy(i) + dx(i + 1)*dy(i + 1) +
     *   dx(i + 2)*dy(i + 2) + dx(i + 3)*dy(i + 3) + dx(i + 4)*dy(i + 4)
   50 continue
   60 ddot = dtemp
      return
      end
C    ------------------------------------------------------------------
C
C     **************************
C     LINE SEARCH ROUTINE MCSRCH
C     **************************
C
      SUBROUTINE MCSRCH(N,X,F,G,S,STP,FTOL,XTOL,MAXFEV,INFO,NFEV,WA)
      INTEGER N,MAXFEV,INFO,NFEV
      DOUBLE PRECISION F,STP,FTOL,GTOL,XTOL,STPMIN,STPMAX
      DOUBLE PRECISION X(N),G(N),S(N),WA(N)
      COMMON /LB3/MP,LP,GTOL,STPMIN,STPMAX
      SAVE
C
C                     SUBROUTINE MCSRCH
C                
C     A slight modification of the subroutine CSRCH of More' and Thuente.
C     The changes are to allow reverse communication, and do not affect
C     the performance of the routine. 
C
C     THE PURPOSE OF MCSRCH IS TO FIND A STEP WHICH SATISFIES
C     A SUFFICIENT DECREASE CONDITION AND A CURVATURE CONDITION.
C
C     AT EACH STAGE THE SUBROUTINE UPDATES AN INTERVAL OF
C     UNCERTAINTY WITH ENDPOINTS STX AND STY. THE INTERVAL OF
C     UNCERTAINTY IS INITIALLY CHOSEN SO THAT IT CONTAINS A
C     MINIMIZER OF THE MODIFIED FUNCTION
C
C          F(X+STP*S) - F(X) - FTOL*STP*(GRADF(X)'S).
C
C     IF A STEP IS OBTAINED FOR WHICH THE MODIFIED FUNCTION
C     HAS A NONPOSITIVE FUNCTION VALUE AND NONNEGATIVE DERIVATIVE,
C     THEN THE INTERVAL OF UNCERTAINTY IS CHOSEN SO THAT IT
C     CONTAINS A MINIMIZER OF F(X+STP*S).
C
C     THE ALGORITHM IS DESIGNED TO FIND A STEP WHICH SATISFIES
C     THE SUFFICIENT DECREASE CONDITION
C
C           F(X+STP*S) .LE. F(X) + FTOL*STP*(GRADF(X)'S),
C
C     AND THE CURVATURE CONDITION
C
C           ABS(GRADF(X+STP*S)'S)) .LE. GTOL*ABS(GRADF(X)'S).
C
C     IF FTOL IS LESS THAN GTOL AND IF, FOR EXAMPLE, THE FUNCTION
C     IS BOUNDED BELOW, THEN THERE IS ALWAYS A STEP WHICH SATISFIES
C     BOTH CONDITIONS. IF NO STEP CAN BE FOUND WHICH SATISFIES BOTH
C     CONDITIONS, THEN THE ALGORITHM USUALLY STOPS WHEN ROUNDING
C     ERRORS PREVENT FURTHER PROGRESS. IN THIS CASE STP ONLY
C     SATISFIES THE SUFFICIENT DECREASE CONDITION.
C
C     THE SUBROUTINE STATEMENT IS
C
C        SUBROUTINE MCSRCH(N,X,F,G,S,STP,FTOL,XTOL, MAXFEV,INFO,NFEV,WA)
C     WHERE
C
C       N IS A POSITIVE INTEGER INPUT VARIABLE SET TO THE NUMBER
C         OF VARIABLES.
C
C       X IS AN ARRAY OF LENGTH N. ON INPUT IT MUST CONTAIN THE
C         BASE POINT FOR THE LINE SEARCH. ON OUTPUT IT CONTAINS
C         X + STP*S.
C
C       F IS A VARIABLE. ON INPUT IT MUST CONTAIN THE VALUE OF F
C         AT X. ON OUTPUT IT CONTAINS THE VALUE OF F AT X + STP*S.
C
C       G IS AN ARRAY OF LENGTH N. ON INPUT IT MUST CONTAIN THE
C         GRADIENT OF F AT X. ON OUTPUT IT CONTAINS THE GRADIENT
C         OF F AT X + STP*S.
C
C       S IS AN INPUT ARRAY OF LENGTH N WHICH SPECIFIES THE
C         SEARCH DIRECTION.
C
C       STP IS A NONNEGATIVE VARIABLE. ON INPUT STP CONTAINS AN
C         INITIAL ESTIMATE OF A SATISFACTORY STEP. ON OUTPUT
C         STP CONTAINS THE FINAL ESTIMATE.
C
C       FTOL AND GTOL ARE NONNEGATIVE INPUT VARIABLES. (In this reverse
C         communication implementation GTOL is defined in a COMMON
C         statement.) TERMINATION OCCURS WHEN THE SUFFICIENT DECREASE
C         CONDITION AND THE DIRECTIONAL DERIVATIVE CONDITION ARE
C         SATISFIED.
C
C       XTOL IS A NONNEGATIVE INPUT VARIABLE. TERMINATION OCCURS
C         WHEN THE RELATIVE WIDTH OF THE INTERVAL OF UNCERTAINTY
C         IS AT MOST XTOL.
C
C       STPMIN AND STPMAX ARE NONNEGATIVE INPUT VARIABLES WHICH
C         SPECIFY LOWER AND UPPER BOUNDS FOR THE STEP. (In this reverse
C         communication implementatin they are defined in a COMMON
C         statement).
C
C       MAXFEV IS A POSITIVE INTEGER INPUT VARIABLE. TERMINATION
C         OCCURS WHEN THE NUMBER OF CALLS TO FCN IS AT LEAST
C         MAXFEV BY THE END OF AN ITERATION.
C
C       INFO IS AN INTEGER OUTPUT VARIABLE SET AS FOLLOWS:
C
C         INFO = 0  IMPROPER INPUT PARAMETERS.
C
C         INFO =-1  A RETURN IS MADE TO COMPUTE THE FUNCTION AND GRADIENT.
C
C         INFO = 1  THE SUFFICIENT DECREASE CONDITION AND THE
C                   DIRECTIONAL DERIVATIVE CONDITION HOLD.
C
C         INFO = 2  RELATIVE WIDTH OF THE INTERVAL OF UNCERTAINTY
C                   IS AT MOST XTOL.
C
C         INFO = 3  NUMBER OF CALLS TO FCN HAS REACHED MAXFEV.
C
C         INFO = 4  THE STEP IS AT THE LOWER BOUND STPMIN.
C
C         INFO = 5  THE STEP IS AT THE UPPER BOUND STPMAX.
C
C         INFO = 6  ROUNDING ERRORS PREVENT FURTHER PROGRESS.
C                   THERE MAY NOT BE A STEP WHICH SATISFIES THE
C                   SUFFICIENT DECREASE AND CURVATURE CONDITIONS.
C                   TOLERANCES MAY BE TOO SMALL.
C
C       NFEV IS AN INTEGER OUTPUT VARIABLE SET TO THE NUMBER OF
C         CALLS TO FCN.
C
C       WA IS A WORK ARRAY OF LENGTH N.
C
C     SUBPROGRAMS CALLED
C
C       MCSTEP
C
C       FORTRAN-SUPPLIED...ABS,MAX,MIN
C
C     ARGONNE NATIONAL LABORATORY. MINPACK PROJECT. JUNE 1983
C     JORGE J. MORE', DAVID J. THUENTE
C
C     **********
      INTEGER INFOC,J
      LOGICAL BRACKT,STAGE1
      DOUBLE PRECISION DG,DGM,DGINIT,DGTEST,DGX,DGXM,DGY,DGYM,
     *       FINIT,FTEST1,FM,FX,FXM,FY,FYM,P5,P66,STX,STY,
     *       STMIN,STMAX,WIDTH,WIDTH1,XTRAPF,ZERO
      DATA P5,P66,XTRAPF,ZERO /0.5D0,0.66D0,4.0D0,0.0D0/
      IF(INFO.EQ.-1) GO TO 45
      INFOC = 1
C
C     CHECK THE INPUT PARAMETERS FOR ERRORS.
C
      IF (N .LE. 0 .OR. STP .LE. ZERO .OR. FTOL .LT. ZERO .OR.
     *    GTOL .LT. ZERO .OR. XTOL .LT. ZERO .OR. STPMIN .LT. ZERO
     *    .OR. STPMAX .LT. STPMIN .OR. MAXFEV .LE. 0) RETURN
C
C     COMPUTE THE INITIAL GRADIENT IN THE SEARCH DIRECTION
C     AND CHECK THAT S IS A DESCENT DIRECTION.
C
      DGINIT = ZERO
      DO 10 J = 1, N
         DGINIT = DGINIT + G(J)*S(J)
   10    CONTINUE
      IF (DGINIT .GE. ZERO) then
         write(LP,15)
   15    FORMAT(/'  THE SEARCH DIRECTION IS NOT A DESCENT DIRECTION')
         RETURN
         ENDIF
C
C     INITIALIZE LOCAL VARIABLES.
C
      BRACKT = .FALSE.
      STAGE1 = .TRUE.
      NFEV = 0
      FINIT = F
      DGTEST = FTOL*DGINIT
      WIDTH = STPMAX - STPMIN
      WIDTH1 = WIDTH/P5
      DO 20 J = 1, N
         WA(J) = X(J)
   20    CONTINUE
C
C     THE VARIABLES STX, FX, DGX CONTAIN THE VALUES OF THE STEP,
C     FUNCTION, AND DIRECTIONAL DERIVATIVE AT THE BEST STEP.
C     THE VARIABLES STY, FY, DGY CONTAIN THE VALUE OF THE STEP,
C     FUNCTION, AND DERIVATIVE AT THE OTHER ENDPOINT OF
C     THE INTERVAL OF UNCERTAINTY.
C     THE VARIABLES STP, F, DG CONTAIN THE VALUES OF THE STEP,
C     FUNCTION, AND DERIVATIVE AT THE CURRENT STEP.
C
      STX = ZERO
      FX = FINIT
      DGX = DGINIT
      STY = ZERO
      FY = FINIT
      DGY = DGINIT
C
C     START OF ITERATION.
C
   30 CONTINUE
C
C        SET THE MINIMUM AND MAXIMUM STEPS TO CORRESPOND
C        TO THE PRESENT INTERVAL OF UNCERTAINTY.
C
         IF (BRACKT) THEN
            STMIN = MIN(STX,STY)
            STMAX = MAX(STX,STY)
         ELSE
            STMIN = STX
            STMAX = STP + XTRAPF*(STP - STX)
            END IF
C
C        FORCE THE STEP TO BE WITHIN THE BOUNDS STPMAX AND STPMIN.
C
         STP = MAX(STP,STPMIN)
         STP = MIN(STP,STPMAX)
C
C        IF AN UNUSUAL TERMINATION IS TO OCCUR THEN LET
C        STP BE THE LOWEST POINT OBTAINED SO FAR.
C
         IF ((BRACKT .AND. (STP .LE. STMIN .OR. STP .GE. STMAX))
     *      .OR. NFEV .GE. MAXFEV-1 .OR. INFOC .EQ. 0
     *      .OR. (BRACKT .AND. STMAX-STMIN .LE. XTOL*STMAX)) STP = STX
C
C        EVALUATE THE FUNCTION AND GRADIENT AT STP
C        AND COMPUTE THE DIRECTIONAL DERIVATIVE.
C        We return to main program to obtain F and G.
C
         DO 40 J = 1, N
            X(J) = WA(J) + STP*S(J)
   40       CONTINUE
         INFO=-1
         RETURN
C
   45    INFO=0
         NFEV = NFEV + 1
         DG = ZERO
         DO 50 J = 1, N
            DG = DG + G(J)*S(J)
   50       CONTINUE
         FTEST1 = FINIT + STP*DGTEST
C
C        TEST FOR CONVERGENCE.
C
         IF ((BRACKT .AND. (STP .LE. STMIN .OR. STP .GE. STMAX))
     *      .OR. INFOC .EQ. 0) INFO = 6
         IF (STP .EQ. STPMAX .AND.
     *       F .LE. FTEST1 .AND. DG .LE. DGTEST) INFO = 5
         IF (STP .EQ. STPMIN .AND.
     *       (F .GT. FTEST1 .OR. DG .GE. DGTEST)) INFO = 4
         IF (NFEV .GE. MAXFEV) INFO = 3
         IF (BRACKT .AND. STMAX-STMIN .LE. XTOL*STMAX) INFO = 2
         IF (F .LE. FTEST1 .AND. ABS(DG) .LE. GTOL*(-DGINIT)) INFO = 1
C
C        CHECK FOR TERMINATION.
C
         IF (INFO .NE. 0) RETURN
C
C        IN THE FIRST STAGE WE SEEK A STEP FOR WHICH THE MODIFIED
C        FUNCTION HAS A NONPOSITIVE VALUE AND NONNEGATIVE DERIVATIVE.
C
         IF (STAGE1 .AND. F .LE. FTEST1 .AND.
     *       DG .GE. MIN(FTOL,GTOL)*DGINIT) STAGE1 = .FALSE.
C
C        A MODIFIED FUNCTION IS USED TO PREDICT THE STEP ONLY IF
C        WE HAVE NOT OBTAINED A STEP FOR WHICH THE MODIFIED
C        FUNCTION HAS A NONPOSITIVE FUNCTION VALUE AND NONNEGATIVE
C        DERIVATIVE, AND IF A LOWER FUNCTION VALUE HAS BEEN
C        OBTAINED BUT THE DECREASE IS NOT SUFFICIENT.
C
         IF (STAGE1 .AND. F .LE. FX .AND. F .GT. FTEST1) THEN
C
C           DEFINE THE MODIFIED FUNCTION AND DERIVATIVE VALUES.
C
            FM = F - STP*DGTEST
            FXM = FX - STX*DGTEST
            FYM = FY - STY*DGTEST
            DGM = DG - DGTEST
            DGXM = DGX - DGTEST
            DGYM = DGY - DGTEST
C
C           CALL CSTEP TO UPDATE THE INTERVAL OF UNCERTAINTY
C           AND TO COMPUTE THE NEW STEP.
C
            CALL MCSTEP(STX,FXM,DGXM,STY,FYM,DGYM,STP,FM,DGM,
     *                 BRACKT,STMIN,STMAX,INFOC)
C
C           RESET THE FUNCTION AND GRADIENT VALUES FOR F.
C
            FX = FXM + STX*DGTEST
            FY = FYM + STY*DGTEST
            DGX = DGXM + DGTEST
            DGY = DGYM + DGTEST
         ELSE
C
C           CALL MCSTEP TO UPDATE THE INTERVAL OF UNCERTAINTY
C           AND TO COMPUTE THE NEW STEP.
C
            CALL MCSTEP(STX,FX,DGX,STY,FY,DGY,STP,F,DG,
     *                 BRACKT,STMIN,STMAX,INFOC)
            END IF
C
C        FORCE A SUFFICIENT DECREASE IN THE SIZE OF THE
C        INTERVAL OF UNCERTAINTY.
C
         IF (BRACKT) THEN
            IF (ABS(STY-STX) .GE. P66*WIDTH1)
     *         STP = STX + P5*(STY - STX)
            WIDTH1 = WIDTH
            WIDTH = ABS(STY-STX)
            END IF
C
C        END OF ITERATION.
C
         GO TO 30
C
C     LAST LINE OF SUBROUTINE MCSRCH.
C
      END
      SUBROUTINE MCSTEP(STX,FX,DX,STY,FY,DY,STP,FP,DP,BRACKT,
     *                 STPMIN,STPMAX,INFO)
      INTEGER INFO
      DOUBLE PRECISION STX,FX,DX,STY,FY,DY,STP,FP,DP,STPMIN,STPMAX
      LOGICAL BRACKT,BOUND
C
C     SUBROUTINE MCSTEP
C
C     THE PURPOSE OF MCSTEP IS TO COMPUTE A SAFEGUARDED STEP FOR
C     A LINESEARCH AND TO UPDATE AN INTERVAL OF UNCERTAINTY FOR
C     A MINIMIZER OF THE FUNCTION.
C
C     THE PARAMETER STX CONTAINS THE STEP WITH THE LEAST FUNCTION
C     VALUE. THE PARAMETER STP CONTAINS THE CURRENT STEP. IT IS
C     ASSUMED THAT THE DERIVATIVE AT STX IS NEGATIVE IN THE
C     DIRECTION OF THE STEP. IF BRACKT IS SET TRUE THEN A
C     MINIMIZER HAS BEEN BRACKETED IN AN INTERVAL OF UNCERTAINTY
C     WITH ENDPOINTS STX AND STY.
C
C     THE SUBROUTINE STATEMENT IS
C
C       SUBROUTINE MCSTEP(STX,FX,DX,STY,FY,DY,STP,FP,DP,BRACKT,
C                        STPMIN,STPMAX,INFO)
C
C     WHERE
C
C       STX, FX, AND DX ARE VARIABLES WHICH SPECIFY THE STEP,
C         THE FUNCTION, AND THE DERIVATIVE AT THE BEST STEP OBTAINED
C         SO FAR. THE DERIVATIVE MUST BE NEGATIVE IN THE DIRECTION
C         OF THE STEP, THAT IS, DX AND STP-STX MUST HAVE OPPOSITE
C         SIGNS. ON OUTPUT THESE PARAMETERS ARE UPDATED APPROPRIATELY.
C
C       STY, FY, AND DY ARE VARIABLES WHICH SPECIFY THE STEP,
C         THE FUNCTION, AND THE DERIVATIVE AT THE OTHER ENDPOINT OF
C         THE INTERVAL OF UNCERTAINTY. ON OUTPUT THESE PARAMETERS ARE
C         UPDATED APPROPRIATELY.
C
C       STP, FP, AND DP ARE VARIABLES WHICH SPECIFY THE STEP,
C         THE FUNCTION, AND THE DERIVATIVE AT THE CURRENT STEP.
C         IF BRACKT IS SET TRUE THEN ON INPUT STP MUST BE
C         BETWEEN STX AND STY. ON OUTPUT STP IS SET TO THE NEW STEP.
C
C       BRACKT IS A LOGICAL VARIABLE WHICH SPECIFIES IF A MINIMIZER
C         HAS BEEN BRACKETED. IF THE MINIMIZER HAS NOT BEEN BRACKETED
C         THEN ON INPUT BRACKT MUST BE SET FALSE. IF THE MINIMIZER
C         IS BRACKETED THEN ON OUTPUT BRACKT IS SET TRUE.
C
C       STPMIN AND STPMAX ARE INPUT VARIABLES WHICH SPECIFY LOWER
C         AND UPPER BOUNDS FOR THE STEP.
C
C       INFO IS AN INTEGER OUTPUT VARIABLE SET AS FOLLOWS:
C         IF INFO = 1,2,3,4,5, THEN THE STEP HAS BEEN COMPUTED
C         ACCORDING TO ONE OF THE FIVE CASES BELOW. OTHERWISE
C         INFO = 0, AND THIS INDICATES IMPROPER INPUT PARAMETERS.
C
C     SUBPROGRAMS CALLED
C
C       FORTRAN-SUPPLIED ... ABS,MAX,MIN,SQRT
C
C     ARGONNE NATIONAL LABORATORY. MINPACK PROJECT. JUNE 1983
C     JORGE J. MORE', DAVID J. THUENTE
C
      DOUBLE PRECISION GAMMA,P,Q,R,S,SGND,STPC,STPF,STPQ,THETA
      INFO = 0
C
C     CHECK THE INPUT PARAMETERS FOR ERRORS.
C
      IF ((BRACKT .AND. (STP .LE. MIN(STX,STY) .OR.
     *    STP .GE. MAX(STX,STY))) .OR.
     *    DX*(STP-STX) .GE. 0.0 .OR. STPMAX .LT. STPMIN) RETURN
C
C     DETERMINE IF THE DERIVATIVES HAVE OPPOSITE SIGN.
C
      SGND = DP*(DX/ABS(DX))
C
C     FIRST CASE. A HIGHER FUNCTION VALUE.
C     THE MINIMUM IS BRACKETED. IF THE CUBIC STEP IS CLOSER
C     TO STX THAN THE QUADRATIC STEP, THE CUBIC STEP IS TAKEN,
C     ELSE THE AVERAGE OF THE CUBIC AND QUADRATIC STEPS IS TAKEN.
C
      IF (FP .GT. FX) THEN
         INFO = 1
         BOUND = .TRUE.
         THETA = 3*(FX - FP)/(STP - STX) + DX + DP
         S = MAX(ABS(THETA),ABS(DX),ABS(DP))
         GAMMA = S*SQRT((THETA/S)**2 - (DX/S)*(DP/S))
         IF (STP .LT. STX) GAMMA = -GAMMA
         P = (GAMMA - DX) + THETA
         Q = ((GAMMA - DX) + GAMMA) + DP
         R = P/Q
         STPC = STX + R*(STP - STX)
         STPQ = STX + ((DX/((FX-FP)/(STP-STX)+DX))/2)*(STP - STX)
         IF (ABS(STPC-STX) .LT. ABS(STPQ-STX)) THEN
            STPF = STPC
         ELSE
           STPF = STPC + (STPQ - STPC)/2
           END IF
         BRACKT = .TRUE.
C
C     SECOND CASE. A LOWER FUNCTION VALUE AND DERIVATIVES OF
C     OPPOSITE SIGN. THE MINIMUM IS BRACKETED. IF THE CUBIC
C     STEP IS CLOSER TO STX THAN THE QUADRATIC (SECANT) STEP,
C     THE CUBIC STEP IS TAKEN, ELSE THE QUADRATIC STEP IS TAKEN.
C
      ELSE IF (SGND .LT. 0.0) THEN
         INFO = 2
         BOUND = .FALSE.
         THETA = 3*(FX - FP)/(STP - STX) + DX + DP
         S = MAX(ABS(THETA),ABS(DX),ABS(DP))
         GAMMA = S*SQRT((THETA/S)**2 - (DX/S)*(DP/S))
         IF (STP .GT. STX) GAMMA = -GAMMA
         P = (GAMMA - DP) + THETA
         Q = ((GAMMA - DP) + GAMMA) + DX
         R = P/Q
         STPC = STP + R*(STX - STP)
         STPQ = STP + (DP/(DP-DX))*(STX - STP)
         IF (ABS(STPC-STP) .GT. ABS(STPQ-STP)) THEN
            STPF = STPC
         ELSE
            STPF = STPQ
            END IF
         BRACKT = .TRUE.
C
C     THIRD CASE. A LOWER FUNCTION VALUE, DERIVATIVES OF THE
C     SAME SIGN, AND THE MAGNITUDE OF THE DERIVATIVE DECREASES.
C     THE CUBIC STEP IS ONLY USED IF THE CUBIC TENDS TO INFINITY
C     IN THE DIRECTION OF THE STEP OR IF THE MINIMUM OF THE CUBIC
C     IS BEYOND STP. OTHERWISE THE CUBIC STEP IS DEFINED TO BE
C     EITHER STPMIN OR STPMAX. THE QUADRATIC (SECANT) STEP IS ALSO
C     COMPUTED AND IF THE MINIMUM IS BRACKETED THEN THE THE STEP
C     CLOSEST TO STX IS TAKEN, ELSE THE STEP FARTHEST AWAY IS TAKEN.
C
      ELSE IF (ABS(DP) .LT. ABS(DX)) THEN
         INFO = 3
         BOUND = .TRUE.
         THETA = 3*(FX - FP)/(STP - STX) + DX + DP
         S = MAX(ABS(THETA),ABS(DX),ABS(DP))
C
C        THE CASE GAMMA = 0 ONLY ARISES IF THE CUBIC DOES NOT TEND
C        TO INFINITY IN THE DIRECTION OF THE STEP.
C
         GAMMA = S*SQRT(MAX(0.0D0,(THETA/S)**2 - (DX/S)*(DP/S)))
         IF (STP .GT. STX) GAMMA = -GAMMA
         P = (GAMMA - DP) + THETA
         Q = (GAMMA + (DX - DP)) + GAMMA
         R = P/Q
         IF (R .LT. 0.0 .AND. GAMMA .NE. 0.0) THEN
            STPC = STP + R*(STX - STP)
         ELSE IF (STP .GT. STX) THEN
            STPC = STPMAX
         ELSE
            STPC = STPMIN
            END IF
         STPQ = STP + (DP/(DP-DX))*(STX - STP)
         IF (BRACKT) THEN
            IF (ABS(STP-STPC) .LT. ABS(STP-STPQ)) THEN
               STPF = STPC
            ELSE
               STPF = STPQ
               END IF
         ELSE
            IF (ABS(STP-STPC) .GT. ABS(STP-STPQ)) THEN
               STPF = STPC
            ELSE
               STPF = STPQ
               END IF
            END IF
C
C     FOURTH CASE. A LOWER FUNCTION VALUE, DERIVATIVES OF THE
C     SAME SIGN, AND THE MAGNITUDE OF THE DERIVATIVE DOES
C     NOT DECREASE. IF THE MINIMUM IS NOT BRACKETED, THE STEP
C     IS EITHER STPMIN OR STPMAX, ELSE THE CUBIC STEP IS TAKEN.
C
      ELSE
         INFO = 4
         BOUND = .FALSE.
         IF (BRACKT) THEN
            THETA = 3*(FP - FY)/(STY - STP) + DY + DP
            S = MAX(ABS(THETA),ABS(DY),ABS(DP))
            GAMMA = S*SQRT((THETA/S)**2 - (DY/S)*(DP/S))
            IF (STP .GT. STY) GAMMA = -GAMMA
            P = (GAMMA - DP) + THETA
            Q = ((GAMMA - DP) + GAMMA) + DY
            R = P/Q
            STPC = STP + R*(STY - STP)
            STPF = STPC
         ELSE IF (STP .GT. STX) THEN
            STPF = STPMAX
         ELSE
            STPF = STPMIN
            END IF
         END IF
C
C     UPDATE THE INTERVAL OF UNCERTAINTY. THIS UPDATE DOES NOT
C     DEPEND ON THE NEW STEP OR THE CASE ANALYSIS ABOVE.
C
      IF (FP .GT. FX) THEN
         STY = STP
         FY = FP
         DY = DP
      ELSE
         IF (SGND .LT. 0.0) THEN
            STY = STX
            FY = FX
            DY = DX
            END IF
         STX = STP
         FX = FP
         DX = DP
         END IF
C
C     COMPUTE THE NEW STEP AND SAFEGUARD IT.
C
      STPF = MIN(STPMAX,STPF)
      STPF = MAX(STPMIN,STPF)
      STP = STPF
      IF (BRACKT .AND. BOUND) THEN
         IF (STY .GT. STX) THEN
            STP = MIN(STX+0.66*(STY-STX),STP)
         ELSE
            STP = MAX(STX+0.66*(STY-STX),STP)
            END IF
         END IF
      RETURN
C
C     LAST LINE OF SUBROUTINE MCSTEP.
C
      END

�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/optimize/linkage.h����������������������������������������������������������0000644�0013352�0000144�00000003366�10405572053�017754� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// linkage.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _math_optimize_linkage_h
#define _math_optimize_linkage_h

#include 
#include 
#include 
#include 
#include 
#include 
#include 

#include 

namespace sc {

static ForceLink optimize_force_link_a_;
static ForceLink optimize_force_link_b_;
static ForceLink optimize_force_link_c_;
static ForceLink optimize_force_link_d_;
static ForceLink optimize_force_link_e_;
static ForceLink optimize_force_link_f_;
static ForceLink optimize_force_link_g_;
static ForceLink optimize_force_link_h_;

}

#endif
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/optimize/mcsearch.cc��������������������������������������������������������0000644�0013352�0000144�00000054424�10405572053�020266� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������// These routines were translated from lbfgs.f by f2c (version 20030320)
// and modified by Curtis Janssen.

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#include 

static inline double min(double a, double b)
{
  return (a, 0);

MCSearch::MCSearch(const Ref& keyval) 
  : LineOpt(keyval)
{ 
}

MCSearch::~MCSearch()
{
}

void
MCSearch::mcinit()
{
  info_ = 0;

  // work area
  wa_.reset(new double[function()->dimension()->n()]);
}

void
MCSearch::init(RefSCVector& direction)
{
  LineOpt::init(direction);
  mcinit();
}

void
MCSearch::init(RefSCVector& direction, Ref function)
{
  LineOpt::init(direction, function);
  mcinit();
}

int
MCSearch::update()
{
  int n = function()->dimension()->n();

  // function coordinate
  auto_vec x(new double[n]);
  function()->get_x()->convert(x.get());

  // gradient
  auto_vec g(new double[n]);
  function()->gradient()->convert(g.get());

  // function value
  double f = function()->value();

  // step direction
  auto_vec s(new double[n]);
  search_direction_->convert(s.get());

  // step size;
  double stp;
  stp = 1.0;

  // value tolerance
  double ftol;
  ftol = 1.0e-4;

  // the machine precision
  double xtol;
  xtol = DBL_EPSILON;

  // maximum number of function evaluations
  int maxfev = 20;

  // number of function evaluations
  int nfev = 0;

  // controls accuracy of line search routine
  gtol_ = 0.9;

  // minimum step size
  stpmin_ = DBL_EPSILON;

  // maximum step size
  stpmax_ = 1.0e20;

  mcsrch(&n, x.get(), &f,g.get(), s.get(), &stp, &ftol,
         &xtol, &maxfev, &info_, &nfev, wa_.get());

//         INFO = 0  IMPROPER INPUT PARAMETERS. 
  if (info_ == 0) {
      throw ProgrammingError("error in MCSearch: info == 0",
                             __FILE__,
                             __LINE__,
                             class_desc());
    }

//         INFO =-1  A RETURN IS MADE TO COMPUTE THE FUNCTION AND GRADIENT. 
  if (info_ == -1) {
      RefSCVector new_x = function()->get_x()->copy();
      new_x->assign(x.get());
      function()->set_x(new_x);
      return 0;
    }

//         INFO = 1  THE SUFFICIENT DECREASE CONDITION AND THE 
//                   DIRECTIONAL DERIVATIVE CONDITION HOLD. 
  if (info_ == 1) {
      return 1;
    }

//         INFO = 2  RELATIVE WIDTH OF THE INTERVAL OF UNCERTAINTY 
//                   IS AT MOST XTOL. 
  if (info_ == 2) {
      throw AlgorithmException("error in MCSearch: info == 2",
                             __FILE__,
                             __LINE__,
                             class_desc());
      return 1;
    }

//         INFO = 3  NUMBER OF CALLS TO FCN HAS REACHED MAXFEV. 
  if (info_ == 3) {
      throw ProgrammingError("error in MCSearch: info == 3",
                             __FILE__,
                             __LINE__,
                             class_desc());
      return 1;
    }

//         INFO = 4  THE STEP IS AT THE LOWER BOUND STPMIN. 
  if (info_ == 4) {
      throw AlgorithmException("error in MCSearch: info == 4",
                             __FILE__,
                             __LINE__,
                             class_desc());
      return 1;
    }

//         INFO = 5  THE STEP IS AT THE UPPER BOUND STPMAX. 
  if (info_ == 5) {
      throw AlgorithmException("error in MCSearch: info == 5",
                             __FILE__,
                             __LINE__,
                             class_desc());
      return 1;
    }

//         INFO = 6  ROUNDING ERRORS PREVENT FURTHER PROGRESS. 
//                   THERE MAY NOT BE A STEP WHICH SATISFIES THE 
//                   SUFFICIENT DECREASE AND CURVATURE CONDITIONS. 
//                   TOLERANCES MAY BE TOO SMALL. 
  if (info_ == 6) {
      throw AlgorithmException("error in MCSearch: info == 6",
                             __FILE__,
                             __LINE__,
                             class_desc());
      return 1;
    }

  throw ProgrammingError("error in MCSearch: unknown info",
                         __FILE__,
                         __LINE__,
                         class_desc());

  return 0;
}

//     **************************
//     LINE SEARCH ROUTINE MCSRCH
//     **************************

void
MCSearch::mcsrch(int *n, double *x, double *f, 
	double *g, double *s, double *stp, double *ftol, 
	double *xtol, int *maxfev, int *info, int *nfev, 
	double *wa)
{
    // Initialized data 

    const double p5 = .5;
    const double p66 = .66;
    const double xtrapf = 4.;
    const double zero = 0.;

    // System generated locals 
    int i__1;
    double d__1;

//                     SUBROUTINE MCSRCH 

//     A slight modification of the subroutine CSRCH of More' and Thuente. 
//     The changes are to allow reverse communication, and do not affect 
//     the performance of the routine. 

//     THE PURPOSE OF MCSRCH IS TO FIND A STEP WHICH SATISFIES 
//     A SUFFICIENT DECREASE CONDITION AND A CURVATURE CONDITION. 

//     AT EACH STAGE THE SUBROUTINE UPDATES AN INTERVAL OF 
//     UNCERTAINTY WITH ENDPOINTS STX AND STY. THE INTERVAL OF 
//     UNCERTAINTY IS INITIALLY CHOSEN SO THAT IT CONTAINS A 
//     MINIMIZER OF THE MODIFIED FUNCTION 

//          F(X+STP*S) - F(X) - FTOL*STP*(GRADF(X)'S). 

//     IF A STEP IS OBTAINED FOR WHICH THE MODIFIED FUNCTION 
//     HAS A NONPOSITIVE FUNCTION VALUE AND NONNEGATIVE DERIVATIVE, 
//     THEN THE INTERVAL OF UNCERTAINTY IS CHOSEN SO THAT IT 
//     CONTAINS A MINIMIZER OF F(X+STP*S). 

//     THE ALGORITHM IS DESIGNED TO FIND A STEP WHICH SATISFIES 
//     THE SUFFICIENT DECREASE CONDITION 

//           F(X+STP*S) .LE. F(X) + FTOL*STP*(GRADF(X)'S), 

//     AND THE CURVATURE CONDITION 

//           ABS(GRADF(X+STP*S)'S)) .LE. GTOL*ABS(GRADF(X)'S). 

//     IF FTOL IS LESS THAN GTOL AND IF, FOR EXAMPLE, THE FUNCTION 
//     IS BOUNDED BELOW, THEN THERE IS ALWAYS A STEP WHICH SATISFIES 
//     BOTH CONDITIONS. IF NO STEP CAN BE FOUND WHICH SATISFIES BOTH 
//     CONDITIONS, THEN THE ALGORITHM USUALLY STOPS WHEN ROUNDING 
//     ERRORS PREVENT FURTHER PROGRESS. IN THIS CASE STP ONLY 
//     SATISFIES THE SUFFICIENT DECREASE CONDITION. 

//     THE SUBROUTINE STATEMENT IS 

//        SUBROUTINE MCSRCH(N,X,F,G,S,STP,FTOL,XTOL, MAXFEV,INFO,NFEV,WA) 
//     WHERE 

//       N IS A POSITIVE INTEGER INPUT VARIABLE SET TO THE NUMBER 
//         OF VARIABLES. 

//       X IS AN ARRAY OF LENGTH N. ON INPUT IT MUST CONTAIN THE 
//         BASE POINT FOR THE LINE SEARCH. ON OUTPUT IT CONTAINS 
//         X + STP*S. 

//       F IS A VARIABLE. ON INPUT IT MUST CONTAIN THE VALUE OF F 
//         AT X. ON OUTPUT IT CONTAINS THE VALUE OF F AT X + STP*S. 

//       G IS AN ARRAY OF LENGTH N. ON INPUT IT MUST CONTAIN THE 
//         GRADIENT OF F AT X. ON OUTPUT IT CONTAINS THE GRADIENT 
//         OF F AT X + STP*S. 

//       S IS AN INPUT ARRAY OF LENGTH N WHICH SPECIFIES THE 
//         SEARCH DIRECTION. 

//       STP IS A NONNEGATIVE VARIABLE. ON INPUT STP CONTAINS AN 
//         INITIAL ESTIMATE OF A SATISFACTORY STEP. ON OUTPUT 
//         STP CONTAINS THE FINAL ESTIMATE. 

//       FTOL AND GTOL ARE NONNEGATIVE INPUT VARIABLES. (In this reverse 
//         communication implementation GTOL is defined in a COMMON 
//         statement.) TERMINATION OCCURS WHEN THE SUFFICIENT DECREASE 
//         CONDITION AND THE DIRECTIONAL DERIVATIVE CONDITION ARE 
//         SATISFIED. 

//       XTOL IS A NONNEGATIVE INPUT VARIABLE. TERMINATION OCCURS 
//         WHEN THE RELATIVE WIDTH OF THE INTERVAL OF UNCERTAINTY 
//         IS AT MOST XTOL. 

//       STPMIN AND STPMAX ARE NONNEGATIVE INPUT VARIABLES WHICH 
//         SPECIFY LOWER AND UPPER BOUNDS FOR THE STEP. (In this reverse 
//         communication implementatin they are defined in a COMMON 
//         statement). 

//       MAXFEV IS A POSITIVE INTEGER INPUT VARIABLE. TERMINATION 
//         OCCURS WHEN THE NUMBER OF CALLS TO FCN IS AT LEAST 
//         MAXFEV BY THE END OF AN ITERATION. 

//       INFO IS AN INTEGER OUTPUT VARIABLE SET AS FOLLOWS: 

//         INFO = 0  IMPROPER INPUT PARAMETERS. 

//         INFO =-1  A RETURN IS MADE TO COMPUTE THE FUNCTION AND GRADIENT. 

//         INFO = 1  THE SUFFICIENT DECREASE CONDITION AND THE 
//                   DIRECTIONAL DERIVATIVE CONDITION HOLD. 

//         INFO = 2  RELATIVE WIDTH OF THE INTERVAL OF UNCERTAINTY 
//                   IS AT MOST XTOL. 

//         INFO = 3  NUMBER OF CALLS TO FCN HAS REACHED MAXFEV. 

//         INFO = 4  THE STEP IS AT THE LOWER BOUND STPMIN. 

//         INFO = 5  THE STEP IS AT THE UPPER BOUND STPMAX. 

//         INFO = 6  ROUNDING ERRORS PREVENT FURTHER PROGRESS. 
//                   THERE MAY NOT BE A STEP WHICH SATISFIES THE 
//                   SUFFICIENT DECREASE AND CURVATURE CONDITIONS. 
//                   TOLERANCES MAY BE TOO SMALL. 

//       NFEV IS AN INTEGER OUTPUT VARIABLE SET TO THE NUMBER OF 
//         CALLS TO FCN. 

//       WA IS A WORK ARRAY OF LENGTH N. 

//     SUBPROGRAMS CALLED 

//       MCSTEP 

//       FORTRAN-SUPPLIED...ABS,MAX,MIN 

//     ARGONNE NATIONAL LABORATORY. MINPACK PROJECT. JUNE 1983 
//     JORGE J. MORE', DAVID J. THUENTE 

//     ********** 
    // Parameter adjustments 
    --wa;
    --s;
    --g;
    --x;

    // Function Body 
    if (*info == -1) {
	goto L45;
    }
    infoc = 1;

//     CHECK THE INPUT PARAMETERS FOR ERRORS. 

    if (*n <= 0 || *stp <= zero || *ftol < zero || gtol_ < zero || *xtol 
	    < zero || stpmin_ < zero || stpmax_ < stpmin_ || *
	    maxfev <= 0) {
	return;
    }

//     COMPUTE THE INITIAL GRADIENT IN THE SEARCH DIRECTION 
//     AND CHECK THAT S IS A DESCENT DIRECTION. 

    dginit = zero;
    i__1 = *n;
    for (int j = 1; j <= i__1; ++j) {
	dginit += g[j] * s[j];
// L10: 
    }
    if (dginit >= zero) {
        ExEnv::out0() << indent
                      << "MCSearch: "
                      << "The search direction is not a descent direction"
                      << std::endl;
	return;
    }

//     INITIALIZE LOCAL VARIABLES. 

    brackt = false;
    stage1 = true;
    *nfev = 0;
    finit = *f;
    dgtest = *ftol * dginit;
    width = stpmax_ - stpmin_;
    width1 = width / p5;
    i__1 = *n;
    for (int j = 1; j <= i__1; ++j) {
	wa[j] = x[j];
// L20: 
    }

//     THE VARIABLES STX, FX, DGX CONTAIN THE VALUES OF THE STEP, 
//     FUNCTION, AND DIRECTIONAL DERIVATIVE AT THE BEST STEP. 
//     THE VARIABLES STY, FY, DGY CONTAIN THE VALUE OF THE STEP, 
//     FUNCTION, AND DERIVATIVE AT THE OTHER ENDPOINT OF 
//     THE INTERVAL OF UNCERTAINTY. 
//     THE VARIABLES STP, F, DG CONTAIN THE VALUES OF THE STEP, 
//     FUNCTION, AND DERIVATIVE AT THE CURRENT STEP. 

    stx = zero;
    fx = finit;
    dgx = dginit;
    sty = zero;
    fy = finit;
    dgy = dginit;

//     START OF ITERATION. 

L30:

//        SET THE MINIMUM AND MAXIMUM STEPS TO CORRESPOND 
//        TO THE PRESENT INTERVAL OF UNCERTAINTY. 

    if (brackt) {
	stmin = min(stx,sty);
	stmax = max(stx,sty);
    } else {
	stmin = stx;
	stmax = *stp + xtrapf * (*stp - stx);
    }

//        FORCE THE STEP TO BE WITHIN THE BOUNDS STPMAX AND STPMIN. 

    *stp = max(*stp,stpmin_);
    *stp = min(*stp,stpmax_);

//        IF AN UNUSUAL TERMINATION IS TO OCCUR THEN LET 
//        STP BE THE LOWEST POINT OBTAINED SO FAR. 

    if (brackt && (*stp <= stmin || *stp >= stmax) || *nfev >= *maxfev - 1 || 
	    infoc == 0 || brackt && stmax - stmin <= *xtol * stmax) {
	*stp = stx;
    }

//        EVALUATE THE FUNCTION AND GRADIENT AT STP 
//        AND COMPUTE THE DIRECTIONAL DERIVATIVE. 
//        We return to main program to obtain F and G. 

    i__1 = *n;
    for (int j = 1; j <= i__1; ++j) {
	x[j] = wa[j] + *stp * s[j];
// L40: 
    }
    *info = -1;
    return;

L45:
    *info = 0;
    ++(*nfev);
    dg = zero;
    i__1 = *n;
    for (int j = 1; j <= i__1; ++j) {
	dg += g[j] * s[j];
// L50: 
    }
    ftest1 = finit + *stp * dgtest;

//        TEST FOR CONVERGENCE. 

    if (brackt && (*stp <= stmin || *stp >= stmax) || infoc == 0) {
	*info = 6;
    }
    if (*stp == stpmax_ && *f <= ftest1 && dg <= dgtest) {
	*info = 5;
    }
    if (*stp == stpmin_ && (*f > ftest1 || dg >= dgtest)) {
	*info = 4;
    }
    if (*nfev >= *maxfev) {
	*info = 3;
    }
    if (brackt && stmax - stmin <= *xtol * stmax) {
	*info = 2;
    }
    if (*f <= ftest1 && fabs(dg) <= gtol_ * (-dginit)) {
	*info = 1;
    }

//        CHECK FOR TERMINATION. 

    if (*info != 0) {
	return;
    }

//        IN THE FIRST STAGE WE SEEK A STEP FOR WHICH THE MODIFIED 
//        FUNCTION HAS A NONPOSITIVE VALUE AND NONNEGATIVE DERIVATIVE. 

    if (stage1 && *f <= ftest1 && dg >= min(*ftol,gtol_) * dginit) {
	stage1 = false;
    }

//        A MODIFIED FUNCTION IS USED TO PREDICT THE STEP ONLY IF 
//        WE HAVE NOT OBTAINED A STEP FOR WHICH THE MODIFIED 
//        FUNCTION HAS A NONPOSITIVE FUNCTION VALUE AND NONNEGATIVE 
//        DERIVATIVE, AND IF A LOWER FUNCTION VALUE HAS BEEN 
//        OBTAINED BUT THE DECREASE IS NOT SUFFICIENT. 

    if (stage1 && *f <= fx && *f > ftest1) {

//           DEFINE THE MODIFIED FUNCTION AND DERIVATIVE VALUES. 

	fm = *f - *stp * dgtest;
	fxm = fx - stx * dgtest;
	fym = fy - sty * dgtest;
	dgm = dg - dgtest;
	dgxm = dgx - dgtest;
	dgym = dgy - dgtest;

//           CALL CSTEP TO UPDATE THE INTERVAL OF UNCERTAINTY 
//           AND TO COMPUTE THE NEW STEP. 

	mcstep(&stx, &fxm, &dgxm, &sty, &fym, &dgym, stp, &fm, &dgm, &brackt,
		 &stmin, &stmax, &infoc);

//           RESET THE FUNCTION AND GRADIENT VALUES FOR F. 

	fx = fxm + stx * dgtest;
	fy = fym + sty * dgtest;
	dgx = dgxm + dgtest;
	dgy = dgym + dgtest;
    } else {

//           CALL MCSTEP TO UPDATE THE INTERVAL OF UNCERTAINTY 
//           AND TO COMPUTE THE NEW STEP. 

	mcstep(&stx, &fx, &dgx, &sty, &fy, &dgy, stp, f, &dg, &brackt, &
		stmin, &stmax, &infoc);
    }

//        FORCE A SUFFICIENT DECREASE IN THE SIZE OF THE 
//        INTERVAL OF UNCERTAINTY. 

    if (brackt) {
	if ((d__1 = sty - stx, fabs(d__1)) >= p66 * width1) {
	    *stp = stx + p5 * (sty - stx);
	}
	width1 = width;
	width = (d__1 = sty - stx, fabs(d__1));
    }

//        END OF ITERATION. 

    goto L30;

//     LAST LINE OF SUBROUTINE MCSRCH. 

} // mcsrch_ 

void
MCSearch::mcstep(double *stx, double *fx, double *dx, 
                 double *sty, double *fy, double *dy, double *stp, 
                 double *fp, double *dp, bool *brackt, double *stpmin, 
                 double *stpmax, int *info)
{
    // System generated locals 
    double d__1, d__2, d__3;

//     SUBROUTINE MCSTEP 

//     THE PURPOSE OF MCSTEP IS TO COMPUTE A SAFEGUARDED STEP FOR 
//     A LINESEARCH AND TO UPDATE AN INTERVAL OF UNCERTAINTY FOR 
//     A MINIMIZER OF THE FUNCTION. 

//     THE PARAMETER STX CONTAINS THE STEP WITH THE LEAST FUNCTION 
//     VALUE. THE PARAMETER STP CONTAINS THE CURRENT STEP. IT IS 
//     ASSUMED THAT THE DERIVATIVE AT STX IS NEGATIVE IN THE 
//     DIRECTION OF THE STEP. IF BRACKT IS SET TRUE THEN A 
//     MINIMIZER HAS BEEN BRACKETED IN AN INTERVAL OF UNCERTAINTY 
//     WITH ENDPOINTS STX AND STY. 

//     THE SUBROUTINE STATEMENT IS 

//       SUBROUTINE MCSTEP(STX,FX,DX,STY,FY,DY,STP,FP,DP,BRACKT, 
//                        STPMIN,STPMAX,INFO) 

//     WHERE 

//       STX, FX, AND DX ARE VARIABLES WHICH SPECIFY THE STEP, 
//         THE FUNCTION, AND THE DERIVATIVE AT THE BEST STEP OBTAINED 
//         SO FAR. THE DERIVATIVE MUST BE NEGATIVE IN THE DIRECTION 
//         OF THE STEP, THAT IS, DX AND STP-STX MUST HAVE OPPOSITE 
//         SIGNS. ON OUTPUT THESE PARAMETERS ARE UPDATED APPROPRIATELY. 

//       STY, FY, AND DY ARE VARIABLES WHICH SPECIFY THE STEP, 
//         THE FUNCTION, AND THE DERIVATIVE AT THE OTHER ENDPOINT OF 
//         THE INTERVAL OF UNCERTAINTY. ON OUTPUT THESE PARAMETERS ARE 
//         UPDATED APPROPRIATELY. 

//       STP, FP, AND DP ARE VARIABLES WHICH SPECIFY THE STEP, 
//         THE FUNCTION, AND THE DERIVATIVE AT THE CURRENT STEP. 
//         IF BRACKT IS SET TRUE THEN ON INPUT STP MUST BE 
//         BETWEEN STX AND STY. ON OUTPUT STP IS SET TO THE NEW STEP. 

//       BRACKT IS A LOGICAL VARIABLE WHICH SPECIFIES IF A MINIMIZER 
//         HAS BEEN BRACKETED. IF THE MINIMIZER HAS NOT BEEN BRACKETED 
//         THEN ON INPUT BRACKT MUST BE SET FALSE. IF THE MINIMIZER 
//         IS BRACKETED THEN ON OUTPUT BRACKT IS SET TRUE. 

//       STPMIN AND STPMAX ARE INPUT VARIABLES WHICH SPECIFY LOWER 
//         AND UPPER BOUNDS FOR THE STEP. 

//       INFO IS AN INTEGER OUTPUT VARIABLE SET AS FOLLOWS: 
//         IF INFO = 1,2,3,4,5, THEN THE STEP HAS BEEN COMPUTED 
//         ACCORDING TO ONE OF THE FIVE CASES BELOW. OTHERWISE 
//         INFO = 0, AND THIS INDICATES IMPROPER INPUT PARAMETERS. 

//     SUBPROGRAMS CALLED 

//       FORTRAN-SUPPLIED ... ABS,MAX,MIN,SQRT 

//     ARGONNE NATIONAL LABORATORY. MINPACK PROJECT. JUNE 1983 
//     JORGE J. MORE', DAVID J. THUENTE 

    *info = 0;

//     CHECK THE INPUT PARAMETERS FOR ERRORS. 

    if (*brackt && (*stp <= min(*stx,*sty) || *stp >= max(*stx,*sty)) || *dx *
	     (*stp - *stx) >= 0.f || *stpmax < *stpmin) {
	return;
    }

//     DETERMINE IF THE DERIVATIVES HAVE OPPOSITE SIGN. 

    sgnd = *dp * (*dx / fabs(*dx));

//     FIRST CASE. A HIGHER FUNCTION VALUE. 
//     THE MINIMUM IS BRACKETED. IF THE CUBIC STEP IS CLOSER 
//     TO STX THAN THE QUADRATIC STEP, THE CUBIC STEP IS TAKEN, 
//     ELSE THE AVERAGE OF THE CUBIC AND QUADRATIC STEPS IS TAKEN. 

    if (*fp > *fx) {
	*info = 1;
	bound = true;
	theta = (*fx - *fp) * 3 / (*stp - *stx) + *dx + *dp;
// Computing MAX 
	d__1 = fabs(theta), d__2 = fabs(*dx), d__1 = max(d__1,d__2), d__2 = fabs(
		*dp);
	s = max(d__1,d__2);
// Computing 2nd power 
	d__1 = theta / s;
	gamma = s * sqrt(d__1 * d__1 - *dx / s * (*dp / s));
	if (*stp < *stx) {
	    gamma = -gamma;
	}
	p = gamma - *dx + theta;
	q = gamma - *dx + gamma + *dp;
	r__ = p / q;
	stpc = *stx + r__ * (*stp - *stx);
	stpq = *stx + *dx / ((*fx - *fp) / (*stp - *stx) + *dx) / 2 * (*stp - 
		*stx);
	if ((d__1 = stpc - *stx, fabs(d__1)) < (d__2 = stpq - *stx, fabs(d__2)))
		 {
	    stpf = stpc;
	} else {
	    stpf = stpc + (stpq - stpc) / 2;
	}
	*brackt = true;

//     SECOND CASE. A LOWER FUNCTION VALUE AND DERIVATIVES OF 
//     OPPOSITE SIGN. THE MINIMUM IS BRACKETED. IF THE CUBIC 
//     STEP IS CLOSER TO STX THAN THE QUADRATIC (SECANT) STEP, 
//     THE CUBIC STEP IS TAKEN, ELSE THE QUADRATIC STEP IS TAKEN. 

    } else if (sgnd < 0.f) {
	*info = 2;
	bound = false;
	theta = (*fx - *fp) * 3 / (*stp - *stx) + *dx + *dp;
// Computing MAX 
	d__1 = fabs(theta), d__2 = fabs(*dx), d__1 = max(d__1,d__2), d__2 = fabs(
		*dp);
	s = max(d__1,d__2);
// Computing 2nd power 
	d__1 = theta / s;
	gamma = s * sqrt(d__1 * d__1 - *dx / s * (*dp / s));
	if (*stp > *stx) {
	    gamma = -gamma;
	}
	p = gamma - *dp + theta;
	q = gamma - *dp + gamma + *dx;
	r__ = p / q;
	stpc = *stp + r__ * (*stx - *stp);
	stpq = *stp + *dp / (*dp - *dx) * (*stx - *stp);
	if ((d__1 = stpc - *stp, fabs(d__1)) > (d__2 = stpq - *stp, fabs(d__2)))
		 {
	    stpf = stpc;
	} else {
	    stpf = stpq;
	}
	*brackt = true;

//     THIRD CASE. A LOWER FUNCTION VALUE, DERIVATIVES OF THE 
//     SAME SIGN, AND THE MAGNITUDE OF THE DERIVATIVE DECREASES. 
//     THE CUBIC STEP IS ONLY USED IF THE CUBIC TENDS TO INFINITY 
//     IN THE DIRECTION OF THE STEP OR IF THE MINIMUM OF THE CUBIC 
//     IS BEYOND STP. OTHERWISE THE CUBIC STEP IS DEFINED TO BE 
//     EITHER STPMIN OR STPMAX. THE QUADRATIC (SECANT) STEP IS ALSO 
//     COMPUTED AND IF THE MINIMUM IS BRACKETED THEN THE THE STEP 
//     CLOSEST TO STX IS TAKEN, ELSE THE STEP FARTHEST AWAY IS TAKEN. 

    } else if (fabs(*dp) < fabs(*dx)) {
	*info = 3;
	bound = true;
	theta = (*fx - *fp) * 3 / (*stp - *stx) + *dx + *dp;
// Computing MAX 
	d__1 = fabs(theta), d__2 = fabs(*dx), d__1 = max(d__1,d__2), d__2 = fabs(
		*dp);
	s = max(d__1,d__2);

//        THE CASE GAMMA = 0 ONLY ARISES IF THE CUBIC DOES NOT TEND 
//        TO INFINITY IN THE DIRECTION OF THE STEP. 

// Computing MAX 
// Computing 2nd power 
	d__3 = theta / s;
	d__1 = 0., d__2 = d__3 * d__3 - *dx / s * (*dp / s);
	gamma = s * sqrt((max(d__1,d__2)));
	if (*stp > *stx) {
	    gamma = -gamma;
	}
	p = gamma - *dp + theta;
	q = gamma + (*dx - *dp) + gamma;
	r__ = p / q;
	if (r__ < 0.f && gamma != 0.f) {
	    stpc = *stp + r__ * (*stx - *stp);
	} else if (*stp > *stx) {
	    stpc = *stpmax;
	} else {
	    stpc = *stpmin;
	}
	stpq = *stp + *dp / (*dp - *dx) * (*stx - *stp);
	if (*brackt) {
	    if ((d__1 = *stp - stpc, fabs(d__1)) < (d__2 = *stp - stpq, fabs(
		    d__2))) {
		stpf = stpc;
	    } else {
		stpf = stpq;
	    }
	} else {
	    if ((d__1 = *stp - stpc, fabs(d__1)) > (d__2 = *stp - stpq, fabs(
		    d__2))) {
		stpf = stpc;
	    } else {
		stpf = stpq;
	    }
	}

//     FOURTH CASE. A LOWER FUNCTION VALUE, DERIVATIVES OF THE 
//     SAME SIGN, AND THE MAGNITUDE OF THE DERIVATIVE DOES 
//     NOT DECREASE. IF THE MINIMUM IS NOT BRACKETED, THE STEP 
//     IS EITHER STPMIN OR STPMAX, ELSE THE CUBIC STEP IS TAKEN. 

    } else {
	*info = 4;
	bound = false;
	if (*brackt) {
	    theta = (*fp - *fy) * 3 / (*sty - *stp) + *dy + *dp;
// Computing MAX 
	    d__1 = fabs(theta), d__2 = fabs(*dy), d__1 = max(d__1,d__2), d__2 = 
		    fabs(*dp);
	    s = max(d__1,d__2);
// Computing 2nd power 
	    d__1 = theta / s;
	    gamma = s * sqrt(d__1 * d__1 - *dy / s * (*dp / s));
	    if (*stp > *sty) {
		gamma = -gamma;
	    }
	    p = gamma - *dp + theta;
	    q = gamma - *dp + gamma + *dy;
	    r__ = p / q;
	    stpc = *stp + r__ * (*sty - *stp);
	    stpf = stpc;
	} else if (*stp > *stx) {
	    stpf = *stpmax;
	} else {
	    stpf = *stpmin;
	}
    }

//     UPDATE THE INTERVAL OF UNCERTAINTY. THIS UPDATE DOES NOT 
//     DEPEND ON THE NEW STEP OR THE CASE ANALYSIS ABOVE. 

    if (*fp > *fx) {
	*sty = *stp;
	*fy = *fp;
	*dy = *dp;
    } else {
	if (sgnd < 0.) {
	    *sty = *stx;
	    *fy = *fx;
	    *dy = *dx;
	}
	*stx = *stp;
	*fx = *fp;
	*dx = *dp;
    }

//     COMPUTE THE NEW STEP AND SAFEGUARD IT. 

    stpf = min(*stpmax,stpf);
    stpf = max(*stpmin,stpf);
    *stp = stpf;
    if (*brackt && bound) {
	if (*sty > *stx) {
// Computing MIN 
	    d__1 = *stx + (*sty - *stx) * .66;
	    *stp = min(d__1,*stp);
	} else {
// Computing MAX 
	    d__1 = *stx + (*sty - *stx) * .66;
	    *stp = max(d__1,*stp);
	}
    }
    return;

//     LAST LINE OF SUBROUTINE MCSTEP. 

} // mcstep_ 

}

��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/optimize/mcsearch.h���������������������������������������������������������0000644�0013352�0000144�00000003613�10405572053�020122� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// mcsearch.h
//
// Based on line search routines found in lbfgs.f on the WWW.
//

#ifndef _math_optimize_mcsearch_h
#define _math_optimize_mcsearch_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 

namespace sc {

/** This performs line searches with cubic steps.  It is based on the
    Fortran MCSRCH and MCSTEP routines produced by: Argonne National
    Laboratory. MINPACK Project. June 1983 Jorge J. More', David
    J. Thuente.
*/
class MCSearch: public LineOpt {
  protected:

    // These are originally from the lb3 common block.
    double gtol_, stpmin_, stpmax_;

    // Local variables in mcsrch
    double dg, fm, fx, fy, dgm, dgx, dgy, fxm, fym, stx, sty, dgxm,
	   dgym;
    int infoc;
    double finit, width, stmin, stmax;
    bool stage1;
    double width1, ftest1;
    bool brackt;
    double dginit, dgtest;

    // Local variables in mcstep
    double p, q, r__, s, sgnd, stpc, stpf, stpq, gamma, theta;
    bool bound;

    // these are saved from call to call
    int info_;
    auto_vec wa_;

    void
    mcstep(double *stx, double *fx, double *dx, 
           double *sty, double *fy, double *dy, double *stp, 
           double *fp, double *dp, bool *brackt, double *stpmin, 
           double *stpmax, int *info);

    void
    mcsrch(int *n, double *x, double *f, 
           double *g, double *s, double *stp, double *ftol, 
           double *xtol, int *maxfev, int *info, int *nfev, 
           double *wa);
    

    void mcinit();
  public:

    /** The MCSearch KeyVal CTOR does not read any input.  See
        the LineOpt KeyVal CTOR for parameters that it takes.
    */
    MCSearch(const Ref&);
    ~MCSearch();
    int update();

    void init(RefSCVector& direction);
    void init(RefSCVector& direction, Ref function);

};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
���������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/optimize/newton.cc����������������������������������������������������������0000644�0013352�0000144�00000014355�07456665326�020034� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// newton.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 

#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

/////////////////////////////////////////////////////////////////////////
// NewtonOpt

static ClassDesc NewtonOpt_cd(
  typeid(NewtonOpt),"NewtonOpt",1,"public Optimize",
  0, create, create);

NewtonOpt::NewtonOpt(const Ref&keyval):
  Optimize(keyval)
{
  init();

  accuracy_ = keyval->doublevalue("accuracy",KeyValValuedouble(0.0001));
  print_x_ = keyval->booleanvalue("print_x");
  print_hessian_ = keyval->booleanvalue("print_hessian");
  print_gradient_ = keyval->booleanvalue("print_gradient");
}

NewtonOpt::NewtonOpt(StateIn&s):
  SavableState(s),
  Optimize(s)
{
  s.get(accuracy_);
  s.get(maxabs_gradient);
  s.get(print_hessian_);
  s.get(print_x_);
  s.get(print_gradient_);
}

NewtonOpt::~NewtonOpt()
{
}

void
NewtonOpt::save_data_state(StateOut&s)
{
  Optimize::save_data_state(s);
  s.put(accuracy_);
  s.put(maxabs_gradient);
  s.put(print_hessian_);
  s.put(print_x_);
  s.put(print_gradient_);
}

void
NewtonOpt::init()
{
  Optimize::init();
  maxabs_gradient = -1.0;
}

int
NewtonOpt::update()
{
  // these are good candidates to be input options
  const double maxabs_gradient_to_desired_accuracy = 0.05;
  const double maxabs_gradient_to_next_desired_accuracy = 0.005;
  const double roundoff_error_factor = 1.1;

  // the gradient convergence criterion.
  double old_maxabs_gradient = maxabs_gradient;
  RefSCVector xcurrent;
  RefSCVector gcurrent;
    
  // get the next gradient at the required level of accuracy.
  // usually only one pass is needed, unless we happen to find
  // that the accuracy was set too low.
  int accurate_enough;
  do {
      // compute the current point
      function()->set_desired_gradient_accuracy(accuracy_);

      xcurrent = function()->get_x();
      gcurrent = function()->gradient().copy();

      // compute the gradient convergence criterion now so i can see if
      // the accuracy needs to be tighter
      maxabs_gradient = gcurrent.maxabs();
      // compute the required accuracy
      accuracy_ = maxabs_gradient * maxabs_gradient_to_desired_accuracy;

      if (accuracy_ < DBL_EPSILON) accuracy_ = DBL_EPSILON;

      // The roundoff_error_factor is thrown in to allow for round off making
      // the current gcurrent.maxabs() a bit smaller than the previous,
      // which would make the current required accuracy less than the
      // gradient's actual accuracy and cause everything to be recomputed.
      accurate_enough = (
          function()->actual_gradient_accuracy()
          <= accuracy_*roundoff_error_factor);

      if (!accurate_enough) {
        ExEnv::out0().unsetf(ios::fixed);
        ExEnv::out0() << indent
             << "NOTICE: function()->actual_gradient_accuracy() > accuracy_:\n"
             << indent
             << scprintf(
               "        function()->actual_gradient_accuracy() = %15.8e",
               function()->actual_gradient_accuracy()) << endl << indent
             << scprintf(
               "                                     accuracy_ = %15.8e",
               accuracy_) << endl;
      }
    } while(!accurate_enough);

  if (old_maxabs_gradient >= 0.0 && old_maxabs_gradient < maxabs_gradient) {
    ExEnv::out0() << indent
         << scprintf("NOTICE: maxabs_gradient increased from %8.4e to %8.4e",
                     old_maxabs_gradient, maxabs_gradient) << endl;
  }

  RefSymmSCMatrix hessian = function()->hessian();
  RefSymmSCMatrix ihessian = function()->inverse_hessian(hessian);

  if (print_hessian_) {
    hessian.print("hessian");
  }
  if (print_x_) {
    int n = xcurrent.n();
    ExEnv::out0() << indent << "x = [";
    for (int i=0; i max_stepsize_) {
    double scal = max_stepsize_/tot;
    ExEnv::out0() << endl << indent
         << scprintf("stepsize of %f is too big, scaling by %f",tot,scal)
         << endl;
    xdisp.scale(scal);
    tot *= scal;
  }

  RefSCVector xnext = xcurrent + xdisp;

  conv_->reset();
  conv_->get_grad(function());
  conv_->get_x(function());
  conv_->set_nextx(xnext);

  // check for convergence before resetting the geometry
  int converged = conv_->converged();
  if (converged)
    return converged;

  ExEnv::out0() << endl << indent
       << scprintf("taking step of size %f", tot) << endl;
  
  function()->set_x(xnext);

  // make the next gradient computed more accurate, since it will
  // be smaller
  accuracy_ = maxabs_gradient * maxabs_gradient_to_next_desired_accuracy;
  
  return converged;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/optimize/newton.h�����������������������������������������������������������0000644�0013352�0000144�00000003431�07452522325�017652� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// newton.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _math_optimize_newton_h
#define _math_optimize_newton_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 
#include 
#include 
#include 
#include 

namespace sc {

// //////////////////////////////////////////////////////////////////////
// newton and related methods

class NewtonOpt: public Optimize {
  protected:
    double maxabs_gradient;
    double accuracy_;

    int print_hessian_;
    int print_x_;
    int print_gradient_;
  public:
    NewtonOpt(const Ref&);
    NewtonOpt(StateIn&);
    ~NewtonOpt();
    void save_data_state(StateOut&);

    void init();
    int update();
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/optimize/opt.cc�������������������������������������������������������������0000644�0013352�0000144�00000022341�10024157314�017270� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// opt.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

/////////////////////////////////////////////////////////////////////////
// Optimize

static ClassDesc Optimize_cd(
  typeid(Optimize),"Optimize",2,"virtual public SavableState",
  0, 0, 0);

Optimize::Optimize() :
  ckpt_(0), ckpt_file(0)
{
}

Optimize::Optimize(StateIn&s):
  SavableState(s)
{
  s.get(ckpt_,"checkpoint");
  s.getstring(ckpt_file);
  s.get(max_iterations_,"max_iterations");
  s.get(max_stepsize_,"max_stepsize");
  if (s.version(::class_desc()) > 1) {
      s.get(print_timings_,"print_timings");
    }
  n_iterations_ = 0;
  conv_ << SavableState::restore_state(s);
  function_ << SavableState::key_restore_state(s,"function");
}

Optimize::Optimize(const Ref&keyval)
{
  print_timings_ = keyval->booleanvalue("print_timings");
  if (keyval->error() != KeyVal::OK) print_timings_ = 0;
  ckpt_ = keyval->booleanvalue("checkpoint");
  if (keyval->error() != KeyVal::OK) ckpt_ = 0;
  ckpt_file = keyval->pcharvalue("checkpoint_file");
  if (keyval->error() != KeyVal::OK) {
    ckpt_file = new char[13];
    strcpy(ckpt_file,"opt_ckpt.dat");
  }

  max_iterations_ = keyval->intvalue("max_iterations");
  if (keyval->error() != KeyVal::OK) max_iterations_ = 10;
  n_iterations_ = 0;

  max_stepsize_ = keyval->doublevalue("max_stepsize");
  if (keyval->error() != KeyVal::OK) max_stepsize_ = 0.6;

  function_ << keyval->describedclassvalue("function");
//  if (function_.null()) {
//      ExEnv::err0() << "Optimize requires a function keyword" << endl;
//      ExEnv::err0() << "which is an object of type Function" << endl;
//      abort();
//    }
// can't assume lineopt's have a function keyword

  conv_ << keyval->describedclassvalue("convergence");
  if (conv_.null()) {
      double convergence = keyval->doublevalue("convergence");
      if (keyval->error() == KeyVal::OK) {
          conv_ = new Convergence(convergence);
        }
    }
  if (conv_.null()) conv_ = new Convergence();
}

Optimize::~Optimize()
{
  if (ckpt_file) delete[] ckpt_file;
  ckpt_file=0;
}

void
Optimize::save_data_state(StateOut&s)
{
  s.put(ckpt_);
  s.putstring(ckpt_file);
  s.put(max_iterations_);
  s.put(max_stepsize_);
  s.put(print_timings_);
  SavableState::save_state(conv_.pointer(),s);
  SavableState::save_state(function_.pointer(),s);
}

void
Optimize::init()
{
  n_iterations_ = 0;
}

void
Optimize::set_checkpoint()
{
  ckpt_=1;
}

void
Optimize::set_max_iterations(int mi)
{
  max_iterations_ = mi;
}

void
Optimize::set_checkpoint_file(const char *path)
{
  if (ckpt_file) delete[] ckpt_file;
  if (path) {
    ckpt_file = new char[strlen(path)+1];
    strcpy(ckpt_file,path);
  } else
    ckpt_file=0;
}
  
void
Optimize::set_function(const Ref& f)
{
  function_ = f;
}

#ifndef OPTSTATEOUT
#define OPTSTATEOUT StateOutBin
#endif

int
Optimize::optimize()
{
  int result=0;
  while((n_iterations_ < max_iterations_) && (!(result = update()))) {
      ++n_iterations_;
      if (ckpt_) {
        OPTSTATEOUT so(ckpt_file);
        this->save_state(so);
      }
      if (print_timings_) {
          tim_print(0);
        }
    }
  return result;
}

void
Optimize::apply_transform(const Ref &t)
{
}

/////////////////////////////////////////////////////////////////////////
// LineOpt

static ClassDesc LineOpt_cd(
  typeid(LineOpt),"LineOpt",1,"public Optimize",
  0, 0, 0);

LineOpt::LineOpt(StateIn&s):
  Optimize(s), SavableState(s)
{
  search_direction_ = matrixkit()->vector(dimension());
  search_direction_.restore(s);
}

LineOpt::LineOpt(const Ref&keyval)
{
  decrease_factor_ = keyval->doublevalue("decrease_factor");	
  if (keyval->error() != KeyVal::OK) decrease_factor_ = 0.1;
}

LineOpt::~LineOpt()
{
}

void
LineOpt::save_data_state(StateOut&s)
{
  search_direction_.save(s);
}

void
LineOpt::init(RefSCVector& direction)
{
  if (function().null()) {
      ExEnv::err0() << "LineOpt requires a function object through" << endl;
      ExEnv::err0() << "constructor or init method" << endl;
      abort();
  }
  search_direction_ = direction.copy();
  initial_x_ = function()->get_x();
  initial_value_ = function()->value();
  initial_grad_ = function()->gradient();
  Optimize::init();
}

void
LineOpt::init(RefSCVector& direction, Ref function )
{
  set_function(function);
  init(direction);
}

int
LineOpt::sufficient_decrease(RefSCVector& step) {

  double ftarget = initial_value_ + decrease_factor_ *
    initial_grad_.scalar_product(step);
  
  RefSCVector xnext = initial_x_ + step;
  function()->set_x(xnext);
  Ref t = function()->change_coordinates();
  apply_transform(t);

  return function()->value() <= ftarget;
}

void
LineOpt::apply_transform(const Ref &t)
{
  if (t.null()) return;
  apply_transform(t);
  t->transform_gradient(search_direction_);
}

/////////////////////////////////////////////////////////////////////////
// Backtrack

static ClassDesc Backtrack_cd(
  typeid(Backtrack),"Backtrack",1,"public LineOpt",
  0, create, 0);

Backtrack::Backtrack(const Ref& keyval) 
  : LineOpt(keyval)
{ 
  backtrack_factor_ = keyval->doublevalue("backtrack_factor");
  if (keyval->error() != KeyVal::OK) backtrack_factor_ = 0.1;
}

int
Backtrack::update() {
  
  deque values;
  int acceptable=0;
  int descent=1;
  int took_step=0;
  int using_step;

  RefSCVector backtrack = -1.0 * backtrack_factor_ * search_direction_;
  RefSCVector step = search_direction_.copy();
  
  // check if line search is needed
  if( sufficient_decrease(step) ) {
    ExEnv::out0() << endl << indent << 
      "Unscaled initial step yields sufficient decrease." << endl;
    return 1;
  }

  ExEnv::out0() << endl << indent 
    << "Unscaled initial step does not yield a sufficient decrease."
    << endl << indent
    << "Initiating backtracking line search." << endl; 

  // perform a simple backtrack
  values.push_back( function()->value() );  
  for(int i=0; i= 0.1 * 
	 sqrt(search_direction_.scalar_product(search_direction_)) ) {

      ++took_step;    
      if( sufficient_decrease(step) ) {
	ExEnv::out0() << endl << indent << "Backtrack " << i+1 
		      << " yields a sufficient decrease." << endl;
	acceptable = 1; 
	using_step = i+1;
      }
      
      else if ( values.back() < function()->value() ) {
	ExEnv::out0() << endl << indent << "Backtrack " << i+1 
		      << " increases value; terminating search." << endl;
	acceptable = 1;
	using_step = i;
      }
      
      else {
	ExEnv::out0() << endl << indent << "Backtrack " << i+1 
		      << " does not yield a sufficient decrease." << endl;
	using_step = i+1;
      }

      values.push_back( function()->value() );
    }

    else { 
      ExEnv::out0() << indent << 
	"Search direction does not appear to be a descent direction;" <<
	" terminating search." << endl;
      descent = 0;
    }
  }
	     

  if ( !acceptable && descent ) {
    ExEnv::out0() << indent << 
      "Maximum number of backtrack iterations has been exceeded." << endl;
    acceptable = 1;
  }
 
  for(int i=0; i <= took_step; ++i) {
    if(i==0) ExEnv::out0() << indent << "initial step    " << " value: ";
    else ExEnv::out0() << indent << "backtrack step " << i << " value: ";
    ExEnv::out0() << scprintf("%15.10lf", values.front()) << endl;
    values.pop_front();
  }

  if(descent) { 
    ExEnv::out0() << indent << "Using step " << using_step << endl;
   
    // use next to last step if value went up
    if( using_step != took_step ) {
      function()->set_x( function()->get_x() - backtrack );
      Ref t = function()->change_coordinates();
      apply_transform(t);
    }
  }
  else {
    function()->set_x( initial_x_ );
    Ref t = function()->change_coordinates();
    apply_transform(t);
  }

  // returning 0 only if search direction is not descent direction
  return acceptable;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/optimize/opt.h��������������������������������������������������������������0000644�0013352�0000144�00000012354�10405572053�017141� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// opt.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _math_optimize_opt_h
#define _math_optimize_opt_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 
#include 
#include 
#include 

namespace sc {

// //////////////////////////////////////////////////////////////////////

/** The Optimize class is an abstract base class for classes
    that find the extreme points of Function's. */
class Optimize: virtual public SavableState {
  protected:
    int max_iterations_;
    int n_iterations_;
    int ckpt_;
    int print_timings_;
    double max_stepsize_;
    char *ckpt_file;
    Ref function_;
    Ref conv_;
  public:
    Optimize();
    /// Restore the state of a Function object.
    Optimize(StateIn&);

    /** The KeyVal constructor reads the following information:

        


        
checkpoint
 If true, the optimization will be
        checkpointed.  The default is false.

        
checkpoint_file
 The name of the checkpoint file.
        The name defaults to opt_ckpt.dat.

        
max_iterations
 The maximum number of interations.
        The default is 10.

        
max_stepsize
 The maximum stepsize.  The default is
        0.6.

        
function
 A Function object.  There is no default.

        
convergence
 This can be either a floating point
        number or a Convergence object.  If it is a floating point number
        then it is the convergence criterion.  See the description
        Convergence class for the default.

        
 */
    Optimize(const Ref&);
    virtual ~Optimize();

    void save_data_state(StateOut&);

    /** Do the optimization.  Returns nonzero if the optimization
        is complete. */
    virtual int optimize();

    /// Set up for checkpointing.
    void set_checkpoint();
    void set_checkpoint_file(const char*);

    /// Set the function to be optimized
    void set_function(const Ref&);
    
    /// Set the iteration limit.
    void set_max_iterations(int);
  
    /// Initialize the optimizer.
    virtual void init();
    /** Take a step.  Returns 1 if the optimization has converged,
        otherwise 0. */
    virtual int update() = 0;

    virtual void apply_transform(const Ref&);

    /// Returns information about the Function being optimized.
    Ref function() const { return function_; }
    Ref matrixkit() const { return function_->matrixkit(); }
    RefSCDimension dimension() const { return function_->dimension(); }

};


/** The LineOpt abstract class is used to perform one dimensional
optimizations.*/
class LineOpt: public Optimize {

  protected:

    double decrease_factor_;
    RefSCVector initial_x_;
    double initial_value_;
    RefSCVector initial_grad_;
    RefSCVector search_direction_;
    Ref function_;
    
    int sufficient_decrease(RefSCVector& step);

  public:

    LineOpt();
    LineOpt(StateIn&);
    LineOpt(const Ref&);
    ~LineOpt();
    void save_data_state(StateOut&);

    /** Initializes the line search object. Argument is a search direction.
      * Use of this method assumes the Optimize base class already has a 
      * function object (got it from a keyval or elsewhere). */
    virtual void init(RefSCVector& direction);
    /** Initializes the line search object. First argument is a search 
      * direction, second argument is a function object to optimize.
      * Use this method when a function must be passed to the Optimize 
      * base class. */
    virtual void init(RefSCVector& direction, Ref function);
    /// Applies a nonlinear transform.
    void apply_transform(const Ref&);
  
    /// Returns factor for sufficient decrease test
    double decrease_factor() { return decrease_factor_; }
    /// Sets factor for sufficient decrease test
    double set_decrease_factor( double factor ) 
    { double temp = decrease_factor_; decrease_factor_ = factor; return temp; }
};

class Backtrack: public LineOpt {

 protected:
   double backtrack_factor_;

 public:
   Backtrack(const Ref&);
   ~Backtrack(){}
   int update();

};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/math/optimize/opttest.cc0000644001335200001440000001027107452522325020200 0ustar  cljanssusers//
// opttest.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

class Quadratic: public Function
{
  private:
    RefSCVector x0;
    RefSCVector g0;
    RefSymmSCMatrix h0;
    RefSymmSCMatrix hguess;
  public:
    Quadratic(StateIn&);
    Quadratic(const Ref&);
    void save_data_state(StateOut&);
    void compute();
    void guess_hessian(RefSymmSCMatrix&);
};
static ClassDesc Quadratic_cd(
  typeid(Quadratic),"Quadratic",1,"public Function",
  0, create, create);
Quadratic::Quadratic(StateIn&s):
  SavableState(s),
  Function(s)
{
  x0 = matrixkit_->vector(dim_);
  x0.restore(s);
  g0 = matrixkit_->vector(dim_);
  g0.restore(s);
  h0 = matrixkit_->symmmatrix(dim_);
  h0.restore(s);
}
void
Quadratic::save_data_state(StateOut&s)
{
  Function::save_data_state(s);
  x0.save(s);
  g0.save(s);
  h0.save(s);
}
Quadratic::Quadratic(const Ref&keyval):
  Function(keyval)
{
  set_dimension(new SCDimension(keyval->count("x0")));
  x0 = matrixkit_->vector(dim_);
  g0 = matrixkit_->vector(dim_);
  h0 = matrixkit_->symmmatrix(dim_);
  hguess = matrixkit_->symmmatrix(dim_);
  hguess.assign(0.0);
  Ref op(new SCElementShiftDiagonal(1.0));
  hguess.element_op(op);
  
  int dim = dimension()->n();
  for (int i=0; idoublevalue("x0",i);
      g0(i) = keyval->doublevalue("g0",i);
      for (int j=0; j<=i; j++) {
          h0(i,j) = keyval->doublevalue("h0",i,j);
          hguess(i,j) = keyval->doublevalue("hguess",i,j);
        }
    }
}
// this computes everything, whether or not it was requested
void
Quadratic::compute()
{
  cout << "Quadratic::compute(): entered\n";
  
  // compute the displacement from x0
  RefSCVector d = x_ - x0;

  // compute h * d
  RefSCVector h0d = h0 * d;
//   RefSCVector h0d(h0.dim());
//   int n=h0.dim().n();
//   for (int i=0; i kv = new ParsedKeyVal( SRCDIR "/opttest.in");
  Ref pkv = new PrefixKeyVal(kv,"opt");

  for (int i=0; icount(); i++) {
      Ref opt; opt << pkv->describedclassvalue(i);
      if (opt.nonnull()) {
          RefSCVector oldx = opt->function()->get_x();
          opt->optimize();
          // restore the orginal x, in case the function is used again
          opt->function()->set_x(oldx);
        }
    }
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/optimize/opttest.in���������������������������������������������������������0000644�0013352�0000144�00000000571�07333615143�020222� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������
function:(
  quad1: (
    initialx = [ 0.0 0.0 ]
    x0 = [ 1.0 1.0 ]
    g0 = [ 0.0 0.0 ]
    h0 = [ [ 2.0 ]
           [ 0.0 2.0 ] ]
    hguess = [ [ 2.0 ]
               [ 0.0 1.5 ] ]
    )
  )

opt: [
  : (
     convergence = 0.0000001
     function = $:function:quad1
     update:()
     )
  ]

% Local Variables:
% mode: keyval
% End:
���������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/optimize/powell.cc����������������������������������������������������������0000644�0013352�0000144�00000006644�07452522325�020011� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// powell.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

#include 
#include 
#include 
#include 

using namespace sc;

/////////////////////////////////////////////////////////////////////////
// PowellUpdate

static ClassDesc PowellUpdate_cd(
  typeid(PowellUpdate),"PowellUpdate",1,"public HessianUpdate",
  create, create, create);

PowellUpdate::PowellUpdate()
{
}

PowellUpdate::PowellUpdate(const Ref&keyval):
  HessianUpdate(keyval)
{
}

PowellUpdate::PowellUpdate(StateIn&s):
  SavableState(s),
  HessianUpdate(s)
{
  Ref k = SCMatrixKit::default_matrixkit();
  RefSCDimension dim;
  dim << SavableState::restore_state(s);
  xprev = k->vector(dim);
  gprev = k->vector(dim);
  xprev.restore(s);
  gprev.restore(s);
}

PowellUpdate::~PowellUpdate()
{
}

void
PowellUpdate::save_data_state(StateOut&s)
{
  HessianUpdate::save_data_state(s);
  SavableState::save_state(xprev.dim().pointer(),s);
  xprev.save(s);
  gprev.save(s);
}

void
PowellUpdate::update(const RefSymmSCMatrix&hessian,const Ref&func,
                     const RefSCVector&xn,const RefSCVector&gn)
{
  RefSCVector xnew, gnew;

  // the update for the inverse hessian differs from the update for the
  // hessian in that xdisp and gdisp are exchanged
  // test this...it may only be true for the Broyden family of updates
  if (!inverse_hessian_) {
    xnew = xn;
    gnew = gn;
  } else {
    xnew = gn;
    gnew = xn;
  }
  
  if (xprev.nonnull()) {
    RefSCVector xdisp = xnew-xprev;
    RefSCVector gdisp = gnew-gprev-hessian*xdisp;
    double xdisp_xdisp = xdisp.scalar_product(xdisp);
    double gdisp_xdisp = gdisp.scalar_product(xdisp);
    hessian.accumulate(
      xdisp.symmetric_outer_product() *
      (-gdisp_xdisp/(xdisp_xdisp*xdisp_xdisp))
    );
    RefSCMatrix temp =
      (gdisp.outer_product(xdisp) + xdisp.outer_product(gdisp)) *
      (0.5/xdisp_xdisp);
    hessian.accumulate_symmetric_sum(temp);
    xprev.assign(xnew);
    gprev.assign(gnew);
  } else {
    xprev = xnew.copy();
    gprev = gnew.copy();
  }
}

void
PowellUpdate::apply_transform(const Ref& trans)
{
  if (trans.null()) return;
  HessianUpdate::apply_transform(trans);
  trans->transform_coordinates(xprev);
  trans->transform_gradient(gprev);
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
��������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/optimize/qnewton.cc���������������������������������������������������������0000644�0013352�0000144�00000031613�10406107034�020161� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// qnewton.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 

#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

/////////////////////////////////////////////////////////////////////////
// QNewtonOpt

static ClassDesc QNewtonOpt_cd(
  typeid(QNewtonOpt),"QNewtonOpt",2,"public Optimize",
  0, create, create);

QNewtonOpt::QNewtonOpt(const Ref&keyval):
  Optimize(keyval)
{

  if (function_.null()) {
      ExEnv::err0() << "QNewtonOpt requires a function keyword" << endl;
      abort();
  }

  init();

  update_ << keyval->describedclassvalue("update");
  if (update_.nonnull()) update_->set_inverse();
  lineopt_ << keyval->describedclassvalue("lineopt");
  accuracy_ = keyval->doublevalue("accuracy");
  if (keyval->error() != KeyVal::OK) accuracy_ = 0.0001;
  print_x_ = keyval->booleanvalue("print_x");
  print_hessian_ = keyval->booleanvalue("print_hessian");
  print_gradient_ = keyval->booleanvalue("print_gradient");
  linear_ = keyval->booleanvalue("linear");
  if (keyval->error() != KeyVal::OK) linear_ = 0;
  restrict_ = keyval->booleanvalue("restrict");
  if (keyval->error() != KeyVal::OK) restrict_ = 1;
  dynamic_grad_acc_ = keyval->booleanvalue("dynamic_grad_acc");
  if (keyval->error() != KeyVal::OK) dynamic_grad_acc_ = 1;
  force_search_ = keyval->booleanvalue("force_search");
  if (keyval->error() != KeyVal::OK) force_search_ = 0;
  restart_ = keyval->booleanvalue("restart");
  if (keyval->error() != KeyVal::OK) restart_ = 1;

  RefSymmSCMatrix hessian(dimension(),matrixkit());
  // get a guess hessian from the function
  function()->guess_hessian(hessian);
  
  // see if any hessian matrix elements have been given in the input
  if (keyval->exists("hessian")) {
      int n = hessian.n();
      for (int i=0; iexists("hessian",i)) {
              for (int j=0; j<=i; j++) {
                  double tmp = keyval->doublevalue("hessian",i,j);
                  if (keyval->error() == KeyVal::OK) hessian(i,j) = tmp;
                }
            }
        }
    }
  ihessian_ = function()->inverse_hessian(hessian);
}

QNewtonOpt::QNewtonOpt(StateIn&s):
  SavableState(s),
  Optimize(s)
{
  ihessian_ = matrixkit()->symmmatrix(dimension());
  ihessian_.restore(s);
  update_ << SavableState::restore_state(s);
  s.get(accuracy_);
  s.get(take_newton_step_);
  s.get(maxabs_gradient);
  if (s.version(::class_desc()) > 1) {
    s.get(print_hessian_);
    s.get(print_x_);
    s.get(print_gradient_);
  }
  else {
    print_hessian_ = 0;
    print_x_ = 0;
    print_gradient_ = 0;
  }
  lineopt_ << SavableState::restore_state(s);
}

QNewtonOpt::~QNewtonOpt()
{
}

void
QNewtonOpt::save_data_state(StateOut&s)
{
  Optimize::save_data_state(s);
  ihessian_.save(s);
  SavableState::save_state(update_.pointer(),s);
  s.put(accuracy_);
  s.put(take_newton_step_);
  s.put(maxabs_gradient);
  s.put(print_hessian_);
  s.put(print_x_);
  s.put(print_gradient_);
  SavableState::save_state(lineopt_.pointer(),s);
}

void
QNewtonOpt::init()
{
  Optimize::init();
  take_newton_step_ = 1;
  maxabs_gradient = -1.0;
}

int
QNewtonOpt::update()
{
  // these are good candidates to be input options
  const double maxabs_gradient_to_desired_accuracy = 0.05;
  const double maxabs_gradient_to_next_desired_accuracy = 0.005;
  const double roundoff_error_factor = 1.1;
  
  // the gradient convergence criterion.
  double old_maxabs_gradient = maxabs_gradient;
  RefSCVector xcurrent;
  RefSCVector gcurrent;

  if( dynamic_grad_acc_ ) {
    // get the next gradient at the required level of accuracy.
    // usually only one pass is needed, unless we happen to find
    // that the accuracy was set too low.
    int accurate_enough;
    do {
        // compute the current point
        function()->set_desired_gradient_accuracy(accuracy_);
        xcurrent = function()->get_x();
        gcurrent = function()->gradient().copy();
      
        // compute the gradient convergence criterion now so i can see if
        // the accuracy needs to be tighter
        maxabs_gradient = gcurrent.maxabs();
        // compute the required accuracy
        accuracy_ = maxabs_gradient * maxabs_gradient_to_desired_accuracy;
      
        if (accuracy_ < DBL_EPSILON) accuracy_ = DBL_EPSILON;

        // The roundoff_error_factor is thrown in to allow for round off making
        // the current gcurrent.maxabs() a bit smaller than the previous,
        // which would make the current required accuracy less than the
        // gradient's actual accuracy and cause everything to be recomputed.
        accurate_enough = (
            function()->actual_gradient_accuracy()
            <= accuracy_*roundoff_error_factor);

        if (!accurate_enough) {
          ExEnv::out0().unsetf(ios::fixed);
          ExEnv::out0() << indent << 
	       "NOTICE: function()->actual_gradient_accuracy() > accuracy_:\n"
               << indent
               << scprintf(
                 "        function()->actual_gradient_accuracy() = %15.8e",
                 function()->actual_gradient_accuracy()) << endl << indent
               << scprintf(
                 "                                     accuracy_ = %15.8e",
                 accuracy_) << endl;
        }
     } while(!accurate_enough);
    // increase accuracy, since the next gradient will be smaller
    accuracy_ = maxabs_gradient * maxabs_gradient_to_next_desired_accuracy;
  }
  else {
    xcurrent = function()->get_x();
    gcurrent = function()->gradient().copy();
  }

  if (old_maxabs_gradient >= 0.0 && old_maxabs_gradient < maxabs_gradient) {
    ExEnv::out0() << indent
	 << scprintf("NOTICE: maxabs_gradient increased from %8.4e to %8.4e",
                     old_maxabs_gradient, maxabs_gradient) << endl;
  }

  // update the hessian
  if(update_.nonnull())
    update_->update(ihessian_,function(),xcurrent,gcurrent);

  conv_->reset();
  conv_->get_grad(function());
  conv_->get_x(function());

  // compute the quadratic step
  RefSCVector xdisp = -1.0*(ihessian_ * gcurrent);
  RefSCVector xnext = xcurrent + xdisp;

  // either do a lineopt or check stepsize
  double tot;
  if(lineopt_.nonnull()) {
    if (dynamic_cast(lineopt_.pointer()) != 0) {
      // The Backtrack line search is a special case.

      // perform a search
      double factor;
      if( n_iterations_ == 0 && force_search_ ) 
        factor = lineopt_->set_decrease_factor(1.0);
      lineopt_->init(xdisp,function());
      // reset value acc here so line search "precomputes" are 
      // accurate enough for subsequent gradient evals
      function()->set_desired_value_accuracy(accuracy_/100);
      int acceptable = lineopt_->update();
      if( n_iterations_ == 0 && force_search_ )
        lineopt_->set_decrease_factor( factor );

      if( !acceptable ) {
        if( force_search_ ) factor = lineopt_->set_decrease_factor(1.0);

        // try a new guess hessian
        if( restart_ ) {
          ExEnv::out0() << endl << indent << 
            "Restarting Hessian approximation" << endl;
          RefSymmSCMatrix hessian(dimension(),matrixkit());
          function()->guess_hessian(hessian);
          ihessian_ = function()->inverse_hessian(hessian);
          xdisp = -1.0 * (ihessian_ * gcurrent);
          lineopt_->init(xdisp,function());
          acceptable = lineopt_->update();
        }
      
        // try steepest descent direction
        if( !acceptable ) {
          ExEnv::out0() << endl << indent << 
            "Trying steepest descent direction." << endl;
          xdisp = -1.0 * gcurrent;
          lineopt_->init(xdisp,function());
          acceptable = lineopt_->update();
        }

        // give up and use steepest descent step
        if( !acceptable ) {
          ExEnv::out0() << endl << indent << 
            "Resorting to unscaled steepest descent step." << endl;
          function()->set_x(xcurrent + xdisp);
          Ref t = function()->change_coordinates();
          apply_transform(t);
        }

        if( force_search_ ) lineopt_->set_decrease_factor( factor );
      }
    }
    else {
      // All line searches other than Backtrack use this
      ExEnv::out0() << indent
                    << "......................................."
                    << endl
                    << indent
                    << "Starting line optimization."
                    << endl;
      lineopt_->init(xdisp,function());
      int nlineopt = 0;
      int maxlineopt = 3;
      for (int ilineopt=0; ilineoptgradient()->maxabs();

        int converged = lineopt_->update();

        ExEnv::out0() << indent
                      << "Completed line optimization step " << ilineopt+1
                      << (converged?" (converged)":" (not converged)")
                      << endl
                      << indent
                      << "......................................."
                      << endl;

        if (converged) break;

        // Improve accuracy, since we might be able to reuse the next
        // gradient for the next quasi-Newton step.
        if (dynamic_grad_acc_)  {
          accuracy_ = maxabs_gradient*maxabs_gradient_to_next_desired_accuracy;
          function()->set_desired_gradient_accuracy(accuracy_);
        }
      }
    }
    xnext = function()->get_x();
    xdisp = xnext - xcurrent;
    tot = sqrt(xdisp.scalar_product(xdisp));
  }
  else {

    tot = sqrt(xdisp.scalar_product(xdisp));

    if ( tot > max_stepsize_ ) {
      if( restrict_ ) {
	double scal = max_stepsize_/tot;
	ExEnv::out0() << endl << indent <<
	  scprintf("stepsize of %f is too big, scaling by %f",tot,scal)
	  << endl;
	xdisp.scale(scal);
	tot *= scal;
      }
      else {
	ExEnv::out0() << endl << indent <<
	  scprintf("stepsize of %f is too big, but scaling is disabled",tot)
	  << endl;
      }
    }
    xnext = xcurrent + xdisp;
  }

  if (print_hessian_) {
    RefSymmSCMatrix hessian = ihessian_.gi();
    ExEnv::out0() << indent << "hessian = [" << endl;
    ExEnv::out0() << incindent;
    int n = hessian.n();
    for (int i=0; iset_nextx(xnext);
  int converged = conv_->converged();
  if (converged) return converged;

  ExEnv::out0() << indent
		<< scprintf("taking step of size %f", tot) << endl;
  ExEnv::out0() << indent << "Optimization iteration " 
		<< n_iterations_ + 1 << " complete" << endl;
  ExEnv::out0() << indent
    << "//////////////////////////////////////////////////////////////////////"
    << endl;

  if( lineopt_.null() ) {
    function()->set_x(xnext);
    Ref t = function()->change_coordinates();
    apply_transform(t);
  }

  if( dynamic_grad_acc_ ) 
    function()->set_desired_gradient_accuracy(accuracy_);

  return converged;
}

void
QNewtonOpt::apply_transform(const Ref &t)
{
  if (t.null()) return;
  Optimize::apply_transform(t);
  if (lineopt_.nonnull()) lineopt_->apply_transform(t);
  if (ihessian_.nonnull()) t->transform_ihessian(ihessian_);
  if (update_.nonnull()) update_->apply_transform(t);
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
���������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/optimize/qnewton.h����������������������������������������������������������0000644�0013352�0000144�00000007242�10024157314�020026� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// qnewton.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _math_optimize_qnewton_h
#define _math_optimize_qnewton_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 
#include 
#include 
#include 
#include 

namespace sc {

// //////////////////////////////////////////////////////////////////////
// newton and related methods


/** The QNewtonOpt implements a quasi-Newton optimization scheme. */
class QNewtonOpt: public Optimize {

  protected:
    double maxabs_gradient;
    double accuracy_;

    RefSymmSCMatrix ihessian_;
    Ref update_;
    Ref lineopt_;

    int take_newton_step_;

    int print_hessian_;
    int print_x_;
    int print_gradient_;
    int linear_;
    int restrict_;
    int dynamic_grad_acc_;
    int force_search_;
    int restart_;

  public:
    /** The KeyVal constructor.
        The KeyVal constructor reads the following keywords:
        


        
update
 This gives a HessianUpdate object.  The
        default is to not update the hessian.

        
hessian
 By default, the guess hessian is obtained
        from the Function object.  This keyword specifies an lower triangle
        array (the second index must be less than or equal to than the
        first) that replaces the guess hessian.  If some of the elements
        are not given, elements from the guess hessian will be used.

        
lineopt
 This gives a LineOpt object for doing line
        optimizations in the Newton direction.  The default is to skip the
        line optimizations.

        
accuracy
 The accuracy with which the first
        gradient will be computed.  If this is too large, it may be
        necessary to evaluate the first gradient point twice.  If it is too
        small, it may take longer to evaluate the first point. The default
        is 0.0001.

        
print_x
 If true, print the coordinates each
        iteration.  The default is false.

        
print_gradient
 If true, print the gradient each
        iteration. The default is false.

        
print_hessian
 If true, print the approximate
        hessian each iteration. The default is false.

        
restrict
 Use step size restriction when not
        using a line search.  The default is true.

        
 */
    QNewtonOpt(const Ref&);
    QNewtonOpt(StateIn&);
    ~QNewtonOpt();
    void save_data_state(StateOut&);

    void apply_transform(const Ref&);

    void init();
    int update();
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
mpqc-2.3.1/src/lib/math/optimize/scextest.cc0000644001335200001440000000570407452522325020345 0ustar  cljanssusers//
// scextest.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

// Force linkages:
#ifndef __PIC__
static ForceLink fl0;
#endif

int
main()
{
  int i;
  
  Ref keyval = new ParsedKeyVal( SRCDIR "/scextest.in");

  Ref extrap;
  extrap << keyval->describedclassvalue("scextrap");

  RefSCDimension dim = new SCDimension(3, "test_dim");
  Ref kit = new LocalSCMatrixKit;

  RefSymmSCMatrix datamat(dim,kit);
  datamat.assign(0.0);
  datamat->shift_diagonal(2.0);

  RefDiagSCMatrix val(dim,kit);
  RefSCMatrix vec(dim,dim,kit);

  // solve f(x) = x

  i = 0;
  while (i < 100 && !extrap->converged()) {
      datamat.diagonalize(val,vec);
      for (int j=0; j data = new SymmSCMatrixSCExtrapData(datamat);
      Ref error = new SymmSCMatrixSCExtrapError(errormat);

      ExEnv::out0() << "Iteration " << i << ":" << endl;

      datamat.print("Datamat:");
      errormat.print("Errormat:");

      extrap->extrapolate(data, error);

      datamat.print("Extrap Datamat");

      i++;
    }

  StateOutText s("scextest.ckpt");
  SavableState::save_state(extrap.pointer(),s);
  s.close();

  StateInText si("scextest.ckpt");
  Ref e2;
  e2 << SavableState::restore_state(si);
  
  si.close();
  
  return 0;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
������������������������������������������������������������mpqc-2.3.1/src/lib/math/optimize/scextest.in��������������������������������������������������������0000644�0013352�0000144�00000000101�07333615143�020347� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������
scextrap: (
  )

% Local Variables:
% mode: keyval
% End:
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/optimize/scextrap.cc��������������������������������������������������������0000644�0013352�0000144�00000005537�07452522325�020340� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// scextrap.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 

using namespace sc;

static ClassDesc SCExtrapData_cd(
  typeid(SCExtrapData),"SCExtrapData",1,"public SavableState",
  0, 0, 0);

SCExtrapData::SCExtrapData()
{
}

SCExtrapData::SCExtrapData(StateIn& s) :
  SavableState(s)
{
}

SCExtrapData::~SCExtrapData()
{
}

void
SCExtrapData::save_data_state(StateOut& s)
{
}

////////////////////////////////////////////////////////////////////////////

static ClassDesc SCExtrapError_cd(
  typeid(SCExtrapError),"SCExtrapError",1,"public SavableState",
  0, 0, 0);

SCExtrapError::SCExtrapError()
{
}

SCExtrapError::SCExtrapError(StateIn& s) :
  SavableState(s)
{
}

SCExtrapError::~SCExtrapError()
{
}

void
SCExtrapError::save_data_state(StateOut& s)
{
}

////////////////////////////////////////////////////////////////////////////

static ClassDesc SelfConsistentExtrapolation_cd(
  typeid(SelfConsistentExtrapolation),"SelfConsistentExtrapolation",1,"public SavableState",
  0, 0, 0);

SelfConsistentExtrapolation::SelfConsistentExtrapolation()
{
  errorset_ = 0;
  tolerance_ = 1.0e-8;
}

SelfConsistentExtrapolation::SelfConsistentExtrapolation(StateIn& s) :
  SavableState(s)
{
  s.get(error_);
  s.get(errorset_);
  s.get(tolerance_);
}

SelfConsistentExtrapolation::SelfConsistentExtrapolation(
    const Ref&keyval)
{
  errorset_ = 0;
  tolerance_ = keyval->doublevalue("tolerance");
  if (keyval->error() != KeyVal::OK) tolerance_ = 1.0e-8;
}

SelfConsistentExtrapolation::~SelfConsistentExtrapolation()
{
}

void
SelfConsistentExtrapolation::save_data_state(StateOut& s)
{
  s.put(error_);
  s.put(errorset_);
  s.put(tolerance_);
}

void
SelfConsistentExtrapolation::start_extrapolation()
{
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�����������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/optimize/scextrap.h���������������������������������������������������������0000644�0013352�0000144�00000010102�07452522326�020163� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// scextrap.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _math_optimize_scextrap_h
#define _math_optimize_scextrap_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 
#include 

namespace sc {

/** SCExtrapData hold the data to be extrapolated needed by
    SelfConsistentExtrapolation.  */
class SCExtrapData: public SavableState {
  public:
    /// Construct a new SCExtrapData.
    SCExtrapData();
    /// Constructor to restore SCExtrapData from a StateIn object.
    SCExtrapData(StateIn&);
    virtual ~SCExtrapData();

    void save_data_state(StateOut&);
    
    /** Return a copy of this. */
    virtual SCExtrapData* copy() = 0;
    /** Set this to zero. */
    virtual void zero() = 0;
    /** The passed SCExtrapData is accumulated into this after applying the
        scaling factor. */
    virtual void accumulate_scaled(double scale, const Ref&) = 0;
};


/** SCExtrapError holds the error data needed by SelfConsistentExtrapolation.
 */
class SCExtrapError: public SavableState {
  public:
    /// Construct a new SCExtrapError.
    SCExtrapError();
    /// Constructor to restore SCExtrapError from a StateIn object.
    SCExtrapError(StateIn&);
    virtual ~SCExtrapError();

    void save_data_state(StateOut&);
    
    /// Returns some measure of the total error.
    virtual double error() = 0;
    /// Performs a scalar product between this and the given SCExtrapError.
    virtual double scalar_product(const Ref&) = 0;
};


/** The SelfConsistentExtrapolation abstract class is used to iteratively
solve equations requiring a self consistent solution, such as,

\f[ \bar{x}' = f(\bar{x}) \f]
*/
class SelfConsistentExtrapolation: public SavableState {
  private:
    double error_;
    int errorset_;
    double tolerance_;
  protected:
    void set_error(double e) { error_ = e; errorset_ = 1; }
  public:
    SelfConsistentExtrapolation();
    SelfConsistentExtrapolation(StateIn&);
    /** The only keyword read is #tolerance#, which is usually not needed
        since the objects using SelfConsistentExtrapolation should set the
        tolerances as needed.  */
    SelfConsistentExtrapolation(const Ref&);
    ~SelfConsistentExtrapolation();

    void save_data_state(StateOut&);
    
    void set_tolerance(double t) { tolerance_ = t; }
    double tolerance() { return tolerance_; }
    double error() { return error_; }

    int converged() { return errorset_? error_ <= tolerance_ : 0; }

    // Makes a copy of data and returns the extrapolation in
    // data.  A reference to error is saved so a copy must
    // be given to extrapolate if error could be changed.
    virtual int extrapolate(const Ref& data,
                            const Ref& error) = 0;

    // Extrapolation should be started when this is called,
    // if it hasn't already started.  The default starting
    // point is implemenation dependent.  This member might
    // do nothing in some implementations.
    virtual void start_extrapolation();

    virtual void reinitialize() =0;
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/optimize/scextrapmat.cc�����������������������������������������������������0000644�0013352�0000144�00000023677�07452522326�021050� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// scextrapmat.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 
#include 

using namespace sc;

static ClassDesc SymmSCMatrixSCExtrapData_cd(
  typeid(SymmSCMatrixSCExtrapData),"SymmSCMatrixSCExtrapData",1,"public SCExtrapData",
  0, 0, create);

SymmSCMatrixSCExtrapData::SymmSCMatrixSCExtrapData(StateIn& s) :
  SCExtrapData(s)
{
  Ref k = SCMatrixKit::default_matrixkit();
  RefSCDimension dim;
  dim << SavableState::restore_state(s);

  int blocked;
  s.get(blocked);
  
  if (blocked)
    k = new BlockedSCMatrixKit(SCMatrixKit::default_matrixkit());
  
  m = k->symmmatrix(dim);
  m.restore(s);
}

SymmSCMatrixSCExtrapData::SymmSCMatrixSCExtrapData(const RefSymmSCMatrix& mat)
{
  m = mat;
}

void
SymmSCMatrixSCExtrapData::save_data_state(StateOut& s)
{
  SCExtrapData::save_data_state(s);
  SavableState::save_state(m.dim().pointer(),s);

  int blocked = (dynamic_cast(m.pointer())) ? 1 : 0;
  s.put(blocked);
  
  m.save(s);
}

void
SymmSCMatrixSCExtrapData::zero()
{
  m.assign(0.0);
}

SCExtrapData*
SymmSCMatrixSCExtrapData::copy()
{
  return new SymmSCMatrixSCExtrapData(m.copy());
}

void
SymmSCMatrixSCExtrapData::accumulate_scaled(double scale,
                                            const Ref& data)
{
  SymmSCMatrixSCExtrapData* a
      = require_dynamic_cast(
          data.pointer(), "SymmSCMatrixSCExtrapData::accumulate_scaled");

  RefSymmSCMatrix am = a->m.copy();
  am.scale(scale);
  m.accumulate(am);
}

///////////////////////////////////////////////////////////////////////////

static ClassDesc SymmSCMatrix2SCExtrapData_cd(
  typeid(SymmSCMatrix2SCExtrapData),"SymmSCMatrix2SCExtrapData",1,"public SCExtrapData",
  0, 0, create);

SymmSCMatrix2SCExtrapData::SymmSCMatrix2SCExtrapData(StateIn&s) :
  SCExtrapData(s)
{
  Ref k = SCMatrixKit::default_matrixkit();
  RefSCDimension dim;
  dim << SavableState::restore_state(s);

  int blocked;
  s.get(blocked);
  
  if (blocked)
    k = new BlockedSCMatrixKit(SCMatrixKit::default_matrixkit());
  
  m1 = k->symmmatrix(dim);
  m2 = k->symmmatrix(dim);
  m1.restore(s);
  m2.restore(s);
}

SymmSCMatrix2SCExtrapData::SymmSCMatrix2SCExtrapData(
    const RefSymmSCMatrix& mat1,
    const RefSymmSCMatrix& mat2)
{
  m1 = mat1;
  m2 = mat2;
}

void
SymmSCMatrix2SCExtrapData::save_data_state(StateOut& s)
{
  SCExtrapData::save_data_state(s);
  SavableState::save_state(m1.dim().pointer(),s);

  int blocked = (dynamic_cast(m1.pointer())) ? 1 : 0;
  s.put(blocked);
  
  m1.save(s);
  m2.save(s);
}

void
SymmSCMatrix2SCExtrapData::zero()
{
  m1.assign(0.0);
  m2.assign(0.0);
}

SCExtrapData*
SymmSCMatrix2SCExtrapData::copy()
{
  return new SymmSCMatrix2SCExtrapData(m1.copy(), m2.copy());
}

void
SymmSCMatrix2SCExtrapData::accumulate_scaled(double scale,
                                             const Ref& data)
{
  SymmSCMatrix2SCExtrapData* a
      = require_dynamic_cast(
          data.pointer(), "SymmSCMatrix2SCExtrapData::accumulate_scaled");

  RefSymmSCMatrix am = a->m1.copy();
  am.scale(scale);
  m1.accumulate(am);
  am = 0;

  am = a->m2.copy();
  am.scale(scale);
  m2.accumulate(am);
}

///////////////////////////////////////////////////////////////////////////

static ClassDesc SymmSCMatrix4SCExtrapData_cd(
  typeid(SymmSCMatrix4SCExtrapData),"SymmSCMatrix4SCExtrapData",1,"public SCExtrapData",
  0, 0, create);

SymmSCMatrix4SCExtrapData::SymmSCMatrix4SCExtrapData(StateIn&s) :
  SCExtrapData(s)
{
  Ref k = SCMatrixKit::default_matrixkit();
  RefSCDimension dim;
  dim << SavableState::restore_state(s);

  int blocked;
  s.get(blocked);
  
  if (blocked)
    k = new BlockedSCMatrixKit(SCMatrixKit::default_matrixkit());
  
  m1 = k->symmmatrix(dim);
  m2 = k->symmmatrix(dim);
  m3 = k->symmmatrix(dim);
  m4 = k->symmmatrix(dim);
  m1.restore(s);
  m2.restore(s);
  m3.restore(s);
  m4.restore(s);
}

SymmSCMatrix4SCExtrapData::SymmSCMatrix4SCExtrapData(
    const RefSymmSCMatrix& mat1,
    const RefSymmSCMatrix& mat2,
    const RefSymmSCMatrix& mat3,
    const RefSymmSCMatrix& mat4)
{
  m1 = mat1;
  m2 = mat2;
  m3 = mat3;
  m4 = mat4;
}

void
SymmSCMatrix4SCExtrapData::save_data_state(StateOut& s)
{
  SCExtrapData::save_data_state(s);
  SavableState::save_state(m1.dim().pointer(),s);

  int blocked = (dynamic_cast(m1.pointer())) ? 1 : 0;
  s.put(blocked);
  
  m1.save(s);
  m2.save(s);
  m3.save(s);
  m4.save(s);
}

void
SymmSCMatrix4SCExtrapData::zero()
{
  m1.assign(0.0);
  m2.assign(0.0);
  m3.assign(0.0);
  m4.assign(0.0);
}

SCExtrapData*
SymmSCMatrix4SCExtrapData::copy()
{
  return new SymmSCMatrix4SCExtrapData(m1.copy(), m2.copy(),
                                       m3.copy(), m4.copy());
}

void
SymmSCMatrix4SCExtrapData::accumulate_scaled(double scale,
                                             const Ref& data)
{
  SymmSCMatrix4SCExtrapData* a
      = require_dynamic_cast(
          data.pointer(), "SymmSCMatrix4SCExtrapData::accumulate_scaled");

  RefSymmSCMatrix am = a->m1.copy();
  am.scale(scale);
  m1.accumulate(am);
  am = 0;

  am = a->m2.copy();
  am.scale(scale);
  m2.accumulate(am);

  am = a->m3.copy();
  am.scale(scale);
  m3.accumulate(am);

  am = a->m4.copy();
  am.scale(scale);
  m4.accumulate(am);
}

///////////////////////////////////////////////////////////////////////////

static ClassDesc SymmSCMatrixNSCExtrapData_cd(
  typeid(SymmSCMatrixNSCExtrapData),"SymmSCMatrixNSCExtrapData",1,"public SCExtrapData",
  0, 0, create);

SymmSCMatrixNSCExtrapData::SymmSCMatrixNSCExtrapData(StateIn&s) :
  SCExtrapData(s)
{
  s.get(n_);
  
  Ref k = SCMatrixKit::default_matrixkit();
  RefSCDimension dim;
  dim << SavableState::restore_state(s);

  int blocked;
  s.get(blocked);
  
  if (blocked)
    k = new BlockedSCMatrixKit(SCMatrixKit::default_matrixkit());
  
  m = new RefSymmSCMatrix[n_];
  
  for (int i=0; i < n_; i++) {
    m[i] = k->symmmatrix(dim);
    m[i].restore(s);
  }
}

SymmSCMatrixNSCExtrapData::SymmSCMatrixNSCExtrapData(int n,
                                                     RefSymmSCMatrix *mats)
{
  n_=n;
  m = new RefSymmSCMatrix[n_];
  for (int i=0; i < n_; i++)
    m[i] = mats[i];
}

void
SymmSCMatrixNSCExtrapData::save_data_state(StateOut& s)
{
  SCExtrapData::save_data_state(s);

  s.put(n_);
  SavableState::save_state(m[0].dim().pointer(),s);

  int blocked = (dynamic_cast(m[0].pointer())) ? 1 : 0;
  s.put(blocked);
  
  for (int i=0; i < n_; i++)
    m[i].save(s);
}

void
SymmSCMatrixNSCExtrapData::zero()
{
  for (int i=0; i < n_; i++)
    m[i].assign(0.0);
}

SCExtrapData*
SymmSCMatrixNSCExtrapData::copy()
{
  RefSymmSCMatrix *m2 = new RefSymmSCMatrix[n_];
  for (int i=0; i < n_; i++)
    m2[i] = m[i].copy();
  
  SCExtrapData *ret = new SymmSCMatrixNSCExtrapData(n_, m2);
  delete[] m2;

  return ret;
}

void
SymmSCMatrixNSCExtrapData::accumulate_scaled(double scale,
                                             const Ref& data)
{
  SymmSCMatrixNSCExtrapData* a
      = require_dynamic_cast(
          data.pointer(), "SymmSCMatrixNSCExtrapData::accumulate_scaled");

  for (int i=0; i < n_; i++) {
    RefSymmSCMatrix am = a->m[i].copy();
    am.scale(scale);
    m[i].accumulate(am);
  }
}

///////////////////////////////////////////////////////////////////////////

static ClassDesc SymmSCMatrixSCExtrapError_cd(
  typeid(SymmSCMatrixSCExtrapError),"SymmSCMatrixSCExtrapError",1,"public SCExtrapError",
  0, 0, create);

SymmSCMatrixSCExtrapError::SymmSCMatrixSCExtrapError(StateIn& s) :
  SCExtrapError(s)
{
  Ref k = SCMatrixKit::default_matrixkit();
  RefSCDimension dim;
  dim << SavableState::restore_state(s);

  int blocked;
  s.get(blocked);
  
  if (blocked)
    k = new BlockedSCMatrixKit(SCMatrixKit::default_matrixkit());
  
  m = k->symmmatrix(dim);
  m.restore(s);
}

SymmSCMatrixSCExtrapError::SymmSCMatrixSCExtrapError(
    const RefSymmSCMatrix& mat)
{
  m = mat;
}

void
SymmSCMatrixSCExtrapError::save_data_state(StateOut& s)
{
  SCExtrapError::save_data_state(s);
  SavableState::save_state(m.dim().pointer(),s);

  int blocked = (dynamic_cast(m.pointer())) ? 1 : 0;
  s.put(blocked);
  
  m.save(s);
}

double
SymmSCMatrixSCExtrapError::error()
{
  return m->maxabs();
}

double
SymmSCMatrixSCExtrapError::scalar_product(const Ref& arg)
{
  SymmSCMatrixSCExtrapError* a
      = require_dynamic_cast(
          arg.pointer(), "SymmSCMatrixSCExtrapError::scalar_product");
  Ref sp(new SCElementScalarProduct);
  m->element_op(sp.pointer(), a->m.pointer());
  return sp->result();
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�����������������������������������������������������������������mpqc-2.3.1/src/lib/math/optimize/scextrapmat.h������������������������������������������������������0000644�0013352�0000144�00000006141�07452522326�020675� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// scextrapmat.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _math_optimize_scextrapmat_h
#define _math_optimize_scextrapmat_h

#include 
#include 

namespace sc {

class SymmSCMatrixSCExtrapData: public SCExtrapData {
  private:
    RefSymmSCMatrix m;
  public:
    SymmSCMatrixSCExtrapData(StateIn&);
    SymmSCMatrixSCExtrapData(const RefSymmSCMatrix&);

    void save_data_state(StateOut&);
    
    SCExtrapData* copy();
    void zero();
    void accumulate_scaled(double, const Ref&);
};

class SymmSCMatrix2SCExtrapData: public SCExtrapData {
  private:
    RefSymmSCMatrix m1;
    RefSymmSCMatrix m2;
  public:
    SymmSCMatrix2SCExtrapData(StateIn&);
    SymmSCMatrix2SCExtrapData(const RefSymmSCMatrix&, const RefSymmSCMatrix&);

    void save_data_state(StateOut&);
    
    SCExtrapData* copy();
    void zero();
    void accumulate_scaled(double, const Ref&);
};

class SymmSCMatrix4SCExtrapData: public SCExtrapData {
  private:
    RefSymmSCMatrix m1;
    RefSymmSCMatrix m2;
    RefSymmSCMatrix m3;
    RefSymmSCMatrix m4;
  public:
    SymmSCMatrix4SCExtrapData(StateIn&);
    SymmSCMatrix4SCExtrapData(const RefSymmSCMatrix&, const RefSymmSCMatrix&,
                              const RefSymmSCMatrix&, const RefSymmSCMatrix&);

    void save_data_state(StateOut&);
    
    SCExtrapData* copy();
    void zero();
    void accumulate_scaled(double, const Ref&);
};

class SymmSCMatrixNSCExtrapData: public SCExtrapData {
  private:
    int n_;
    RefSymmSCMatrix *m;
  public:
    SymmSCMatrixNSCExtrapData(StateIn&);
    SymmSCMatrixNSCExtrapData(int n, RefSymmSCMatrix*);

    void save_data_state(StateOut&);
    
    SCExtrapData* copy();
    void zero();
    void accumulate_scaled(double, const Ref&);
};

class SymmSCMatrixSCExtrapError: public SCExtrapError {
  private:
    RefSymmSCMatrix m;
  public:
    SymmSCMatrixSCExtrapError(StateIn&);
    SymmSCMatrixSCExtrapError(const RefSymmSCMatrix&);

    void save_data_state(StateOut&);
    
    double error();
    double scalar_product(const Ref&);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/optimize/steep.cc�����������������������������������������������������������0000644�0013352�0000144�00000015151�07456665326�017635� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// steep.cc --- implementation of steepest descent
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 

#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

/////////////////////////////////////////////////////////////////////////
// SteepestDescentOpt

static ClassDesc SteepestDescentOpt_cd(
  typeid(SteepestDescentOpt),"SteepestDescentOpt",2,"public Optimize",
  0, create, create);

SteepestDescentOpt::SteepestDescentOpt(const Ref&keyval):
  Optimize(keyval),
  maxabs_gradient(-1.0)
{
  lineopt_ << keyval->describedclassvalue("lineopt");
  accuracy_ = keyval->doublevalue("accuracy");
  if (keyval->error() != KeyVal::OK) accuracy_ = 0.0001;
  print_x_ = keyval->booleanvalue("print_x");
  print_gradient_ = keyval->booleanvalue("print_gradient");
}

SteepestDescentOpt::SteepestDescentOpt(StateIn&s):
  SavableState(s),
  Optimize(s)
{
  s.get(accuracy_);
  s.get(take_newton_step_);
  s.get(maxabs_gradient);
  s.get(print_x_);
  s.get(print_gradient_);
  lineopt_ << SavableState::restore_state(s);
}

SteepestDescentOpt::~SteepestDescentOpt()
{
}

void
SteepestDescentOpt::save_data_state(StateOut&s)
{
  Optimize::save_data_state(s);
  s.put(accuracy_);
  s.put(take_newton_step_);
  s.put(maxabs_gradient);
  s.put(print_x_);
  s.put(print_gradient_);
  SavableState::save_state(lineopt_.pointer(),s);
}

void
SteepestDescentOpt::init()
{
  Optimize::init();
  take_newton_step_ = 1;
  maxabs_gradient = -1.0;
}

int
SteepestDescentOpt::update()
{
  // these are good candidates to be input options
  const double maxabs_gradient_to_desired_accuracy = 0.05;
  const double maxabs_gradient_to_next_desired_accuracy = 0.005;
  const double roundoff_error_factor = 1.1;

  // the gradient convergence criterion.
  double old_maxabs_gradient = maxabs_gradient;
  RefSCVector xcurrent;
  RefSCVector gcurrent;

  // get the next gradient at the required level of accuracy.
  // usually only one pass is needed, unless we happen to find
  // that the accuracy was set too low.
  int accurate_enough;
  do {
      // compute the current point
      function()->set_desired_gradient_accuracy(accuracy_);

      xcurrent = function()->get_x();
      gcurrent = function()->gradient().copy();

      // compute the gradient convergence criterion now so i can see if
      // the accuracy needs to be tighter
      maxabs_gradient = gcurrent.maxabs();
      // compute the required accuracy
      accuracy_ = maxabs_gradient * maxabs_gradient_to_desired_accuracy;

      if (accuracy_ < DBL_EPSILON) accuracy_ = DBL_EPSILON;

      // The roundoff_error_factor is thrown in to allow for round off making
      // the current gcurrent.maxabs() a bit smaller than the previous,
      // which would make the current required accuracy less than the
      // gradient's actual accuracy and cause everything to be recomputed.
      accurate_enough = (
          function()->actual_gradient_accuracy()
          <= accuracy_*roundoff_error_factor);

      if (!accurate_enough) {
        ExEnv::out0().unsetf(ios::fixed);
        ExEnv::out0() << indent
             << "NOTICE: function()->actual_gradient_accuracy() > accuracy_:\n"
             << indent
             << scprintf(
               "        function()->actual_gradient_accuracy() = %15.8e",
               function()->actual_gradient_accuracy()) << endl << indent
             << scprintf(
               "                                     accuracy_ = %15.8e",
               accuracy_) << endl;
      }
    } while(!accurate_enough);

  if (old_maxabs_gradient >= 0.0 && old_maxabs_gradient < maxabs_gradient) {
    ExEnv::out0() << indent
         << scprintf("NOTICE: maxabs_gradient increased from %8.4e to %8.4e",
                     old_maxabs_gradient, maxabs_gradient) << endl;
  }

  // make the next gradient computed more accurate, since it will
  // be smaller
  accuracy_ = maxabs_gradient * maxabs_gradient_to_next_desired_accuracy;
  
  if (!take_newton_step_ && lineopt_.nonnull()) {
      // see if the line min step is really needed
//       if (line min really needed) {
//           take_newton_step_ = (lineopt_->update() == 1);
//           // maybe check for convergence and return here
//         }
    }

  if (print_x_) {
    int n = xcurrent.n();
    ExEnv::out0() << indent << "x = [";
    for (int i=0; i max_stepsize_) {
    double scal = max_stepsize_/tot;
    ExEnv::out0() << endl << indent
         << scprintf("stepsize of %f is too big, scaling by %f",tot,scal)
         << endl;
    xdisp.scale(scal);
    tot *= scal;
  }

  ExEnv::out0() << endl << indent
       << scprintf("taking step of size %f", tot) << endl;
  
  RefSCVector xnext = xcurrent + xdisp;

  conv_->reset();
  conv_->get_grad(function());
  conv_->get_x(function());
  conv_->set_nextx(xnext);

  function()->set_x(xnext);

  // do a line min step next time
  if (lineopt_.nonnull()) take_newton_step_ = 0;

  return conv_->converged();
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/optimize/steep.h������������������������������������������������������������0000644�0013352�0000144�00000003367�07452522326�017471� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// steep.h --- definition of steepest descent optimizer
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _math_optimize_steep_h
#define _math_optimize_steep_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 
#include 
#include 
#include 

namespace sc {

class SteepestDescentOpt: public Optimize {
  protected:
    double maxabs_gradient;
    double accuracy_;

    Ref lineopt_;

    int take_newton_step_;

    int print_x_;
    int print_gradient_;

  public:
    SteepestDescentOpt(const Ref&);
    SteepestDescentOpt(StateIn&);
    ~SteepestDescentOpt();
    void save_data_state(StateOut&);

    void init();
    int update();
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/optimize/transform.cc�������������������������������������������������������0000644�0013352�0000144�00000004670�07452522326�020520� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// transform.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 

using namespace sc;

////////////////////////////////////////////////////////////////////////////

NonlinearTransform::~NonlinearTransform()
{
}

void
NonlinearTransform::transform_gradient(const RefSCVector& g)
{
  if (g.null()) return;
  g.assign(linear_transform_ * g);
}

void
NonlinearTransform::transform_hessian(const RefSymmSCMatrix& h)
{
  if (h.null()) return;
  ExEnv::out0() << indent
       << "WARNING: NonlinearTransform::transform_hessian: "
       << "using linear transform\n";
  RefSymmSCMatrix newh = h->clone();
  newh.assign(0.0);
  newh->accumulate_transform(linear_transform_.pointer(), h.pointer());
  h.assign(newh);
}

void
NonlinearTransform::transform_ihessian(const RefSymmSCMatrix &ih)
{
  if (ih.null()) return;
  RefSymmSCMatrix h(ih.gi());
  transform_hessian(h);
  ih.assign(h.gi());
}

////////////////////////////////////////////////////////////////////////////

IdentityTransform::~IdentityTransform()
{
}

void
IdentityTransform::transform_coordinates(const RefSCVector& x)
{
}

void
IdentityTransform::transform_gradient(const RefSCVector& g)
{
}

void
IdentityTransform::transform_hessian(const RefSymmSCMatrix& h)
{
}

void
IdentityTransform::transform_ihessian(const RefSymmSCMatrix &ih)
{
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/optimize/transform.h��������������������������������������������������������0000644�0013352�0000144�00000005672�07452522326�020365� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// transform.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _math_optimize_transform_h
#define _math_optimize_transform_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

namespace sc {

/** The NonlinearTransform class transforms between
    two nonlinear coordinate systems.  It is needed when a change
    of coordinates occurs in the middle of an optimization. */
class NonlinearTransform: public RefCount {
  protected:
    // The linear part of the nonlinear transform.  This must
    // be initialized by derived classes in their
    // transform_coordinates routine (or the transform
    // members must be overridden so it is ignored).
    RefSCMatrix linear_transform_;
  public:
    ~NonlinearTransform();

    /// Transform the coordinates.
    virtual void transform_coordinates(const RefSCVector& x) = 0;
    /** Transform the gradient at a point in the new
        coordinate system.  transform_coordinates must be
        called first to give the point. */
    virtual void transform_gradient(const RefSCVector& g);
    /** Transform the hessian to the new coordinate system.
        transform_gradient must be called first to
        initialize this routine. */
    virtual void transform_hessian(const RefSymmSCMatrix& h);
    /** Transform the inverse of the hessian.
        transform_gradient must be called first to
        initialize this routine. */
    virtual void transform_ihessian(const RefSymmSCMatrix &ih);
};



/** The IdentityTransform is a special case of
    NonlinearTransform were no transformation takes place.
*/
class IdentityTransform: public NonlinearTransform {
  public:
    ~IdentityTransform();

    /** These override the tranformation members of
        NonlinearTransform and do nothing. */
    void transform_coordinates(const RefSCVector& x);
    void transform_gradient(const RefSCVector& g);
    void transform_hessian(const RefSymmSCMatrix& h);
    void transform_ihessian(const RefSymmSCMatrix &ih);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
����������������������������������������������������������������������mpqc-2.3.1/src/lib/math/optimize/update.cc����������������������������������������������������������0000644�0013352�0000144�00000003747�07452522326�017773� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// update.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 
#include 
#include 

using namespace sc;

/////////////////////////////////////////////////////////////////////////
// HessianUpdate

static ClassDesc HessianUpdate_cd(
  typeid(HessianUpdate),"HessianUpdate",1,"virtual public SavableState",
  0, 0, 0);

HessianUpdate::HessianUpdate() : inverse_hessian_(0)
{
}

HessianUpdate::HessianUpdate(StateIn&s):
  SavableState(s)
{
  s.get(inverse_hessian_);
}

HessianUpdate::HessianUpdate(const Ref&keyval) :
  inverse_hessian_(0)
{
}

HessianUpdate::~HessianUpdate()
{
}

void
HessianUpdate::save_data_state(StateOut&s)
{
  s.put(inverse_hessian_);
}

void
HessianUpdate::set_inverse(void)
{
  inverse_hessian_ = 1;
}

void
HessianUpdate::apply_transform(const Ref&)
{
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�������������������������mpqc-2.3.1/src/lib/math/optimize/update.h�����������������������������������������������������������0000644�0013352�0000144�00000010564�07452522326�017630� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// update.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _math_optimize_update_h
#define _math_optimize_update_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 
#include 
#include 
#include 

namespace sc {

// //////////////////////////////////////////////////////////////////////
//  hessian update classes.  based on the value of inverse_hessian_
//  x and g may be reversed (see Schlegel, ab initio Methods in Quantum
//  Chemistry I, 1987, p 10


/** The HessianUpdate abstract class is used to specify a hessian update
scheme.  It is used, for example, by QNewtonOpt objects.  Based on the
value of inverse_hessian_ x and g may be reversed (see Schlegel, Ab initio
Methods in Quantum Chemistry I, 1987, p 10).
*/
class HessianUpdate: virtual public SavableState {
  protected:
    int inverse_hessian_;
  public:
    HessianUpdate();
    HessianUpdate(StateIn&);
    HessianUpdate(const Ref&);
    void save_data_state(StateOut&);
    virtual ~HessianUpdate();
    virtual void update(const RefSymmSCMatrix&hessian,const Ref&,
                        const RefSCVector&xnew,const RefSCVector&gnew) = 0;
    virtual void set_inverse();
    virtual void apply_transform(const Ref&);
};


/** The DFPUpdate class is used to specify a Davidson, Fletcher, and Powell
hessian update scheme.  */
class DFPUpdate: public HessianUpdate {
  protected:
    RefSCVector xprev;
    RefSCVector gprev;
  public:
    DFPUpdate();
    DFPUpdate(StateIn&);
    /** The KeyVal constructor reads the following keywords:
    
    


    
xprev
 The previous coordinates can be given (but is not
    recommended).  The default is none.

    
gprev
 The previous gradient can be given (but is not
    recommended).  The default is none.

    


    */
    DFPUpdate(const Ref&);
    void save_data_state(StateOut&);
    ~DFPUpdate();
    void update(const RefSymmSCMatrix&ihessian,const Ref&,
                const RefSCVector&xnew,const RefSCVector&gnew);
    void apply_transform(const Ref&);
    void set_inverse();
};

/** The DFPUpdate class is used to specify a Broyden, Fletcher, Goldfarb,
and Shanno hessian update scheme.  This hessian update method is the
recommended method for use with QNewtonOpt objects.  */
class BFGSUpdate: public DFPUpdate {
  public:
    BFGSUpdate();
    BFGSUpdate(StateIn&);
    BFGSUpdate(const Ref&);
    void save_data_state(StateOut&);
    ~BFGSUpdate();
    void update(const RefSymmSCMatrix&ihessian,const Ref&,
                const RefSCVector&xnew,const RefSCVector&gnew);
};

/** The PowellUpdate class is used to specify a Powell hessian update.
This hessian update method is the recommended method for use with
transition state searches (the EFCOpt class can be used for transition
state searches).  */
class PowellUpdate: public HessianUpdate {
  protected:
    RefSCVector xprev;
    RefSCVector gprev;
  public:
    PowellUpdate();
    PowellUpdate(StateIn&);
    PowellUpdate(const Ref&);
    void save_data_state(StateOut&);
    ~PowellUpdate();
    void update(const RefSymmSCMatrix&ihessian,const Ref&func,
                const RefSCVector&xnew,const RefSCVector&gnew);
    void apply_transform(const Ref&);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/math/scmat/0000755001335200001440000000000010410320742015420 5ustar  cljanssusersmpqc-2.3.1/src/lib/math/scmat/Makefile0000644001335200001440000000700107731623427017100 0ustar  cljanssusers#
# Makefile
#
# Copyright (C) 1996 Limit Point Systems, Inc.
#
# Author: Curtis Janssen 
# Maintainer: LPS
#
# This file is part of the SC Toolkit.
#
# The SC Toolkit is free software; you can redistribute it and/or modify
# it under the terms of the GNU Library General Public License as published by
# the Free Software Foundation; either version 2, or (at your option)
# any later version.
#
# The SC Toolkit is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
# GNU Library General Public License for more details.
#
# You should have received a copy of the GNU Library General Public License
# along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
# the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
#
# The U.S. Government is granted a limited license as per AL 91-7.
#

TOPDIR=../../../..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif

include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile
DEFINES += -DSRCDIR=\"$(SRCDIR)\"

CLASS2TEXFLAGS = -clssection subsection -clssubsection subsubsection

default:: $(DEPENDINCLUDE)

CXXSRC = dim.cc \
         abstract.cc   matrix.cc     matrix_i.cc \
         block.cc      blkiter.cc    elemop.cc     result.cc \
         local.cc      localrect.cc  localdiag.cc  localsymm.cc  localvect.cc \
         disthql.cc \
         dist.cc       distrect.cc   distdiag.cc   distsymm.cc   distvect.cc \
         repl.cc       replrect.cc   repldiag.cc   replsymm.cc   replvect.cc \
         blocked.cc \
         blockedvect.cc blockedrect.cc blockeddiag.cc blockedsymm.cc \
         matrix3.cc    vector3.cc    vector3_i.cc \
         util.cc

TESTSRC = disttest.cc localtest.cc repltest.cc blockedtest.cc

TESTPROGS = disttest localtest repltest blockedtest

CSRC = cmatrix.c svd.c

FSRC = pdsteqr.f

LIBOBJ = $(CXXSRC:%.cc=%.$(OBJSUF)) $(CSRC:%.c=%.$(OBJSUF)) $(FSRC:%.f=%.$(OBJSUF)) 

INC =  cmatrix.h matrix_i.h cmatrix.h matrix.h abstract.h blkiter.h local.h \
       result.h vector3.h vector3_i.h block.h matrix3.h elemop.h repl.h \
       blocked.h disthql.h dim.h

GENINC =

DEPENDINCLUDE = $(INC) $(GENINC)

BIN_OR_LIB = LIB
TARGET_TO_MAKE = libSCscmat

TESTOBJ = matrixtest.$(OBJSUF)

DISTFILES = $(CXXSRC) $(INC) scmat.h $(WEBSRC) Makefile LIBS.h \
            $(TESTSRC) $(TESTFILES)

LIBS = $(shell $(LISTLIBS) $(INCLUDE) $(SRCDIR)/LIBS.h)

matrixtest:
	@echo The target must be a specialization such as localtest.

localtest: localtest.$(OBJSUF) $(TESTOBJ) $(LIBS)
	$(LTLINK) $(LD) $(LDFLAGS) -o localtest $^ $(SYSLIBS) $(LTLINKBINOPTS)

repltest: repltest.$(OBJSUF) $(TESTOBJ) $(LIBS)
	$(LTLINK) $(LD) $(LDFLAGS) -o repltest $^ $(SYSLIBS) $(LTLINKBINOPTS)

disttest: disttest.$(OBJSUF) $(TESTOBJ) $(LIBS)
	$(LTLINK) $(LD) $(LDFLAGS) -o disttest $^ $(SYSLIBS) $(LTLINKBINOPTS)

blockedtest: blockedtest.$(OBJSUF) $(TESTOBJ) $(LIBS)
	$(LTLINK) $(LD) $(LDFLAGS) -o blockedtest $^ $(SYSLIBS) $(LTLINKBINOPTS)

repltest.$(OBJSUF): repltest.cc
	$(LTCOMP) $(CXX) $(CPPFLAGS) $(CXXFLAGS) -DSRCDIR=\"$(SRCDIR)\" -c $< -o $@

disttest.$(OBJSUF): disttest.cc
	$(LTCOMP) $(CXX) $(CPPFLAGS) $(CXXFLAGS) -DSRCDIR=\"$(SRCDIR)\" -c $< -o $@

TAGS: $(CXXSRC) $(CSRC)
	etags $^

disthql.$(OBJSUF) disthql.d: f77sym.h

f77sym.h: f77sym.in
	$(MKF77SYM) $< $@

include $(SRCDIR)/$(TOPDIR)/lib/GlobalRules

distclean::
	/bin/rm -f f77sym.h

$(LIBOBJ:.$(OBJSUF)=.d): $(DEPENDINCLUDE)
ifneq ($(DODEPEND),no)
include $(CXXSRC:.cc=.d) $(CSRC:.c=.d) $(TESTSRC:%.cc=%.d)
endif

mpqc-2.3.1/src/lib/math/scmat/LIBS.h0000644001335200001440000000025010303626442016326 0ustar  cljanssuserslibSCscmat.LIBSUF
#include 
#include 
#include 
#include 
#include 
mpqc-2.3.1/src/lib/math/scmat/abstract.cc0000644001335200001440000005070410216466277017562 0ustar  cljanssusers//
// abstract.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

/////////////////////////////////////////////////////////////////////////
// These member are used by the abstract SCMatrix classes.
/////////////////////////////////////////////////////////////////////////

/////////////////////////////////////////////////////////////////////////
// SCMatrixKit members

static ClassDesc SCMatrixKit_cd(
  typeid(SCMatrixKit),"SCMatrixKit",1,"public DescribedClass",
  0, 0, 0);

SCMatrixKit::SCMatrixKit()
{
  grp_ = MessageGrp::get_default_messagegrp();
}

SCMatrixKit::SCMatrixKit(const Ref& keyval)
{
  grp_ << keyval->describedclassvalue("messagegrp");
  if (grp_.null()) grp_ = MessageGrp::get_default_messagegrp();
}

SCMatrixKit::~SCMatrixKit()
{
}

SCMatrix*
SCMatrixKit::restore_matrix(StateIn& s,
                            const RefSCDimension& d1,
                            const RefSCDimension& d2)
{
  SCMatrix *r = matrix(d1,d2);
  r->restore(s);
  return r;
}

SymmSCMatrix*
SCMatrixKit::restore_symmmatrix(StateIn& s, const RefSCDimension& d)
{
  SymmSCMatrix *r = symmmatrix(d);
  r->restore(s);
  return r;
}

DiagSCMatrix*
SCMatrixKit::restore_diagmatrix(StateIn& s, const RefSCDimension& d)
{
  DiagSCMatrix *r = diagmatrix(d);
  r->restore(s);
  return r;
}

SCVector*
SCMatrixKit::restore_vector(StateIn& s, const RefSCDimension& d)
{
  SCVector *r = vector(d);
  r->restore(s);
  return r;
}

Ref
SCMatrixKit::messagegrp() const
{
  return grp_;
}

/////////////////////////////////////////////////////////////////////////
// SCMatrix members

static ClassDesc SCMatrix_cd(
  typeid(SCMatrix),"SCMatrix",1,"public DescribedClass",
  0, 0, 0);

SCMatrix::SCMatrix(const RefSCDimension&a1, const RefSCDimension&a2,
                   SCMatrixKit*kit):
  d1(a1),
  d2(a2),
  kit_(kit)
{
}

SCMatrix::~SCMatrix()
{
}

void
SCMatrix::save(StateOut&s)
{
  int nr = nrow();
  int nc = ncol();
  s.put(nr);
  s.put(nc);
  int has_subblocks = 0;
  s.put(has_subblocks);
  for (int i=0; i op = new SCElementMaxAbs();
  Ref abop = op.pointer();
  ((SCMatrix *)this)->element_op(abop);
  return op->result();
}

void
SCMatrix::randomize()
{
  Ref op = new SCElementRandomize();
  this->element_op(op);
}

void
SCMatrix::assign_val(double a)
{
  Ref op = new SCElementAssign(a);
  this->element_op(op);
}

void
SCMatrix::scale(double a)
{
  Ref op = new SCElementScale(a);
  this->element_op(op);
}

void
SCMatrix::scale_diagonal(double a)
{
  Ref op = new SCElementScaleDiagonal(a);
  this->element_op(op);
}

void
SCMatrix::shift_diagonal(double a)
{
  Ref op = new SCElementShiftDiagonal(a);
  this->element_op(op);
}

void
SCMatrix::unit()
{
  this->assign(0.0);
  this->shift_diagonal(1.0);
}

void
SCMatrix::assign_r(SCMatrix*a)
{
  this->assign(0.0);
  this->accumulate(a);
}

void
SCMatrix::assign_p(const double*a)
{
  int i;
  int nr = nrow();
  int nc = ncol();
  // some compilers need the following cast
  const double **v = (const double**) new double*[nr];
  for (i=0; i op = new SCElementAccumulateSCMatrix(a);
  element_op(op);
}

void
SCMatrix::convert(double*a) const
{
  int i;
  int nr = nrow();
  int nc = ncol();
  double **v = new double*[nr];
  for (i=0; icopy();
  t->transpose_this();
  SCMatrix *t2 = this->copy();
  t2->transpose_this();
  t2->accumulate_product(t,a);
  delete t;
  t2->transpose_this();
  assign(t2);
  delete t2;
}

void
SCMatrix::accumulate_product_dr(DiagSCMatrix*a,SCMatrix*b)
{
  SCMatrix *t = b->copy();
  t->transpose_this();
  SCMatrix *t2 = kit()->matrix(coldim(),rowdim());
  t2->assign(0.0);
  t2->accumulate_product(t,a);
  delete t;
  t2->transpose_this();
  accumulate(t2);
  delete t2;
}

void
SCMatrix::print(ostream&o) const
{
  vprint(0, o, 10);
}

void
SCMatrix::print(const char *t, ostream&o, int i) const
{
  vprint(t, o, i);
}

SCMatrix*
SCMatrix::clone()
{
  return kit()->matrix(rowdim(),coldim());
}

SCMatrix*
SCMatrix::copy()
{
  SCMatrix* result = clone();
  result->assign(this);
  return result;
}

void
SCMatrix::gen_invert_this()
{
  int i;

  // Compute the singular value decomposition of this
  RefSCMatrix U(rowdim(),rowdim(),kit());
  RefSCMatrix V(coldim(),coldim(),kit());
  RefSCDimension min;
  if (coldim().n() 0.0000001) rank++;
    }

  RefSCDimension drank = new SCDimension(rank);
  RefDiagSCMatrix sigma_i(drank,kit());
  for (i=0; imatrix(b->dim(),b->dim());
  brect->assign(0.0);
  brect->accumulate(b);
  accumulate_product(a,brect);
  delete brect;
}

void
SCMatrix::accumulate_product_ss(SymmSCMatrix*a,SymmSCMatrix*b)
{
  SCMatrix *arect = kit()->matrix(a->dim(),a->dim());
  arect->assign(0.0);
  arect->accumulate(a);
  SCMatrix *brect = kit()->matrix(b->dim(),b->dim());
  brect->assign(0.0);
  brect->accumulate(b);
  accumulate_product(arect,brect);
  delete arect;
  delete brect;
}

void
SCMatrix::accumulate_product_rd(SCMatrix*a,DiagSCMatrix*b)
{
  SCMatrix *brect = kit()->matrix(b->dim(),b->dim());
  brect->assign(0.0);
  brect->accumulate(b);
  accumulate_product(a,brect);
  delete brect;
}

Ref
SCMatrix::messagegrp() const
{
  return kit_->messagegrp();
}

/////////////////////////////////////////////////////////////////////////
// SymmSCMatrix member functions

static ClassDesc SymmSCMatrix_cd(
  typeid(SymmSCMatrix),"SymmSCMatrix",1,"public DescribedClass",
  0, 0, 0);

SymmSCMatrix::SymmSCMatrix(const RefSCDimension&a, SCMatrixKit *kit):
  d(a),
  kit_(kit)
{
}

SymmSCMatrix::~SymmSCMatrix()
{
}

void
SymmSCMatrix::save(StateOut&s)
{
  int nr = n();
  s.put(nr);
  for (int i=0; i op = new SCElementMaxAbs();
  Ref abop = op.pointer();
  ((SymmSCMatrix*)this)->element_op(abop);
  return op->result();
}

void
SymmSCMatrix::randomize()
{
  Ref op = new SCElementRandomize();
  this->element_op(op);
}

void
SymmSCMatrix::assign_val(double a)
{
  Ref op = new SCElementAssign(a);
  this->element_op(op);
}

void
SymmSCMatrix::assign_p(const double*a)
{
  int i;
  int nr = n();
  // some compilers need the following cast
  const double **v = (const double **) new double*[nr];
  int ioff= 0;
  for (i=0; i op = new SCElementAccumulateSymmSCMatrix(a);
  element_op(op);
}

void
SymmSCMatrix::convert(double*a) const
{
  int i;
  int nr = n();
  double **v = new double*[nr];
  int ioff= 0;
  for (i=0; i op = new SCElementScale(a);
  this->element_op(op);
}

void
SymmSCMatrix::scale_diagonal(double a)
{
  Ref op = new SCElementScaleDiagonal(a);
  this->element_op(op);
}

void
SymmSCMatrix::shift_diagonal(double a)
{
  Ref op = new SCElementShiftDiagonal(a);
  this->element_op(op);
}

void
SymmSCMatrix::unit()
{
  this->assign(0.0);
  this->shift_diagonal(1.0);
}

void
SymmSCMatrix::assign_s(SymmSCMatrix*a)
{
  this->assign(0.0);
  this->accumulate(a);
}

void
SymmSCMatrix::print(ostream&o) const
{
  vprint(0, o, 10);
}

void
SymmSCMatrix::print(const char *t, ostream&o, int i) const
{
  vprint(t, o, i);
}

void
SymmSCMatrix::vprint(const char* title, ostream& out, int i) const
{
  RefSCMatrix m = kit()->matrix(dim(),dim());
  m->assign(0.0);
  m->accumulate(this);
  m->print(title, out, i);
}

SymmSCMatrix*
SymmSCMatrix::clone()
{
  return kit()->symmmatrix(dim());
}

SymmSCMatrix*
SymmSCMatrix::copy()
{
  SymmSCMatrix* result = clone();
  result->assign(this);
  return result;
}

void
SymmSCMatrix::accumulate_symmetric_product(SCMatrix *a)
{
  RefSCMatrix at = a->copy();
  at->transpose_this();
  RefSCMatrix m = kit()->matrix(a->rowdim(),a->rowdim());
  m->assign(0.0);
  m->accumulate_product(a, at.pointer());
  scale(2.0);
  accumulate_symmetric_sum(m.pointer());
  scale(0.5);
}

void
SymmSCMatrix::accumulate_transform(SCMatrix *a, SymmSCMatrix *b,
                                   SCMatrix::Transform t)
{
  RefSCMatrix brect = kit()->matrix(b->dim(),b->dim());
  brect->assign(0.0);
  brect->accumulate(b);

  RefSCMatrix res;

  if (t == SCMatrix::TransposeTransform) {
      RefSCMatrix at = a->copy();
      at->transpose_this();

      RefSCMatrix tmp = at->clone();
      tmp->assign(0.0);

      tmp->accumulate_product(at.pointer(), brect.pointer());
      brect = 0;
      at = 0;

      res = kit()->matrix(dim(),dim());
      res->assign(0.0);
      res->accumulate_product(tmp.pointer(), a);
    }
  else {
      RefSCMatrix tmp = a->clone();
      tmp->assign(0.0);

      tmp->accumulate_product(a,brect);
      brect = 0;

      RefSCMatrix at = a->copy();
      at->transpose_this();

      res = kit()->matrix(dim(),dim());
      res->assign(0.0);
      res->accumulate_product(tmp.pointer(), at.pointer());
      at = 0;
    }

  scale(2.0);
  accumulate_symmetric_sum(res.pointer());
  scale(0.5);
}

void
SymmSCMatrix::accumulate_transform(SCMatrix *a, DiagSCMatrix *b,
                                   SCMatrix::Transform t)
{
  RefSCMatrix m = kit()->matrix(a->rowdim(),a->rowdim());
  RefSCMatrix brect = kit()->matrix(b->dim(),b->dim());
  brect->assign(0.0);
  brect->accumulate(b);

  RefSCMatrix tmp = a->clone();
  tmp->assign(0.0);

  RefSCMatrix res;
  
  if (t == SCMatrix::TransposeTransform) {
      RefSCMatrix at = a->copy();
      at->transpose_this();

      tmp->accumulate_product(at.pointer(), brect.pointer());
      brect = 0;
      at = 0;

      res = kit()->matrix(dim(),dim());
      res->assign(0.0);
      res->accumulate_product(tmp.pointer(), a);
    }
  else {
      tmp->accumulate_product(a, brect.pointer());
      brect = 0;

      RefSCMatrix at = a->copy();
      at->transpose_this();

      res = kit()->matrix(dim(),dim());
      res->assign(0.0);
      res->accumulate_product(tmp.pointer(), at.pointer());
      at = 0;
    }

  tmp = 0;

  scale(2.0);
  accumulate_symmetric_sum(res.pointer());
  scale(0.5);
}

void
SymmSCMatrix::accumulate_transform(SymmSCMatrix *a, SymmSCMatrix *b)
{
  RefSCMatrix m = kit()->matrix(a->dim(),a->dim());
  m->assign(0.0);
  m->accumulate(a);
  accumulate_transform(m.pointer(),b);
}

void
SymmSCMatrix::accumulate_symmetric_outer_product(SCVector *v)
{
  RefSCMatrix m = kit()->matrix(dim(),dim());
  m->assign(0.0);
  m->accumulate_outer_product(v,v);

  scale(2.0);
  accumulate_symmetric_sum(m.pointer());
  scale(0.5);
}

double
SymmSCMatrix::scalar_product(SCVector *v)
{
  RefSCVector v2 = kit()->vector(dim());
  v2->assign(0.0);
  v2->accumulate_product(this,v);
  return v2->scalar_product(v);
}

Ref
SymmSCMatrix::messagegrp() const
{
  return kit_->messagegrp();
}

/////////////////////////////////////////////////////////////////////////
// DiagSCMatrix member functions

static ClassDesc DiagSCMatrix_cd(
  typeid(DiagSCMatrix),"DiagSCMatrix",1,"public DescribedClass",
  0, 0, 0);

DiagSCMatrix::DiagSCMatrix(const RefSCDimension&a, SCMatrixKit *kit):
  d(a),
  kit_(kit)
{
}

DiagSCMatrix::~DiagSCMatrix()
{
}

void
DiagSCMatrix::save(StateOut&s)
{
  int nr = n();
  s.put(nr);
  for (int i=0; i op = new SCElementMaxAbs();
  Ref abop = op.pointer();
  ((DiagSCMatrix*)this)->element_op(abop);
  return op->result();
}

void
DiagSCMatrix::randomize()
{
  Ref op = new SCElementRandomize();
  this->element_op(op);
}

void
DiagSCMatrix::assign_val(double a)
{
  Ref op = new SCElementAssign(a);
  this->element_op(op);
}

void
DiagSCMatrix::assign_p(const double*a)
{
  int i;
  int nr = n();
  for (i=0; i op = new SCElementAccumulateDiagSCMatrix(a);
  element_op(op);
}

void
DiagSCMatrix::convert(double*a) const
{
  int i;
  int nr = n();
  for (i=0; i op = new SCElementScale(a);
  this->element_op(op);
}

void
DiagSCMatrix::assign_d(DiagSCMatrix*a)
{
  this->assign(0.0);
  this->accumulate(a);
}

void
DiagSCMatrix::print(ostream&o) const
{
  vprint(0, o, 10);
}

void
DiagSCMatrix::print(const char *t, ostream&o, int i) const
{
  vprint(t, o, i);
}

void
DiagSCMatrix::vprint(const char* title, ostream& out, int i) const
{
  RefSCMatrix m = kit()->matrix(dim(),dim());
  m->assign(0.0);
  m->accumulate(this);
  m->print(title, out, i);
}

DiagSCMatrix*
DiagSCMatrix::clone()
{
  return kit()->diagmatrix(dim());
}

DiagSCMatrix*
DiagSCMatrix::copy()
{
  DiagSCMatrix* result = clone();
  result->assign(this);
  return result;
}

Ref
DiagSCMatrix::messagegrp() const
{
  return kit_->messagegrp();
}

/////////////////////////////////////////////////////////////////////////
// These member are used by the abstract SCVector classes.
/////////////////////////////////////////////////////////////////////////

static ClassDesc SCVector_cd(
  typeid(SCVector),"SCVector",1,"public DescribedClass",
  0, 0, 0);

SCVector::SCVector(const RefSCDimension&a, SCMatrixKit *kit):
  d(a),
  kit_(kit)
{
}

SCVector::~SCVector()
{
}

void
SCVector::save(StateOut&s)
{
  int nr = n();
  s.put(nr);
  for (int i=0; i op = new SCElementMaxAbs();
  Ref abop = op.pointer();
  ((SCVector*)this)->element_op(abop);
  return op->result();
}

void
SCVector::randomize()
{
  Ref op = new SCElementRandomize();
  this->element_op(op);
}

void
SCVector::assign_val(double a)
{
  Ref op = new SCElementAssign(a);
  this->element_op(op);
}

void
SCVector::assign_p(const double*a)
{
  int i;
  int nr = n();
  for (i=0; i op = new SCElementAccumulateSCVector(a);
  element_op(op);
}

void
SCVector::convert(double*a) const
{
  int i;
  int nr = n();
  for (i=0; i op = new SCElementScale(a);
  this->element_op(op);
}

void
SCVector::assign_v(SCVector*a)
{
  this->assign(0.0);
  this->accumulate(a);
}

void
SCVector::print(ostream&o) const
{
  vprint(0, o, 10);
}

void
SCVector::print(const char *t, ostream&o, int i) const
{
  vprint(t, o, i);
}

void
SCVector::normalize()
{
  double norm = sqrt(scalar_product(this));
  if (norm > 1.e-20) norm = 1.0/norm;
  else {
      ExEnv::errn() << indent
           << "SCVector::normalize: tried to normalize tiny vector\n";
      abort();
    }
  scale(norm);
}

SCVector*
SCVector::clone()
{
  return kit()->vector(dim());
}

SCVector*
SCVector::copy()
{
  SCVector* result = clone();
  result->assign(this);
  return result;
}

void
SCVector::accumulate_product_sv(SymmSCMatrix *m, SCVector *v)
{
  RefSCMatrix mrect = kit()->matrix(m->dim(),m->dim());
  mrect->assign(0.0);
  mrect->accumulate(m);
  accumulate_product(mrect.pointer(), v);
}

Ref
SCVector::messagegrp() const
{
  return kit_->messagegrp();
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/NOTES�����������������������������������������������������������������0000644�0013352�0000144�00000013363�07333615143�016255� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������
Covariant type conformance is used in member functions.  This is
indicated with the "current" type which is the type of the
overriding class.  Note that current might not be exactly the same
type.  It might be a implementation of a diagonal matrix corresponding
to current, for example.

Matrix multiplication is a bit of a mess because of the way the different
types of matrices get involved.  Say G=general, S=symmetric, and D=diagonal,
then we get the following possible mxm accumulation routines: G+=G*G, G+=S*S,
D+=D*D, G+=D*D, G+=G*S, G+=S*G, G+=G*D, G+=D*G, G+=S*D, G+=D*S, and S+=Sa*Sb
if [Sa,Sb] = 0  (I use accumulation routines so storage isn't allocated
unnecessarily where it isn't needed).  Not all of these will be implemented
in a given matrix implementation, so, unfortunately, there can be runtime
type errors.

The various accumulation routines are G+=G, G+=S, G+=D, S+=S, S+=D, and D+=D.

Generic operations on matrices are done with the following:
A->element_op(op)
  For all elements in A do op.

A->matrix_op(B,op)
  For all elements in A
   For all elements in B
     do op.

A->matrix_pair_op(B,C,D,op)
  For all elements in (A,B)
   For all elements in (C,D)
     do op.
(A and B must have exactly the same dimensions as well as C and D.)

// Abstract class
SCDimension
  Specifies storage information for a dimension.  Each matrix implementation
  has a corresponding SCDimension implementation.

  // abstract
  virtual int dim()
    The integer dimension is returned.
  virtual corresponding_matrix_type create_matrix(SCDimension a)
    A matrix is created with this as the rowdim and a as the coldim.
  virtual corresponding_matrix_type create_symmmatrix()
    A symmetric matrix is created with this as rowdim and coldim.
  virtual corresponding_matrix_type create_diagmatrix()
    A diagonal matrix is created with this as rowdim and coldim.
  virtual corresponding_vector_type create_vector()
    A diagonal matrix is created with this as dim.

// Abstract class
SCMatrix

  // concrete:
  CTOR()
  current i()
    Returns the inverse of this.
  current t()
    Returns the transpose of this.
  current operator*(current a)
    Returns this * a.
  current operator+(current a)
    Returns this + a.
  current operator-(current a)
    Returns this - a.
  int nrow()
    The number of rows in the matrix.
  int ncol()
    The number of columns in the matrix.
  current clone()
    Returns an identical matrix with uninitialized elements.
  void scale(double a)
    Scales all of the elements in this by a.
  current assign(double a)
    Assigns all of the elements to a;
  void copy(current a)
    Copy a to this.  The dimensions must be the same.  This is not
    operator=(current), because operator=(current) has a different
    meaning in the reference counting classes.
  SCdouble operator()(int,int)
    This lets users do things like a(1,1) = x; x = a(1,1);.  Note that
    printf("%f",(something of type SCdouble)) won't work, because
    SCdouble can't be passed though '...'.

  // abstract:
  SCDimension rowdim()
    The row dimension of the matrix.
  SCDimension coldim()
    The column dimension of the matrix.
  double get_element(int,int)
    Get the value of a matrix element.
  void set_element(int,int,double)
    Set the value of a matrix element.
  current multiply_and_accumulate(current a, current b)
    Performs the operation this += a * b.  Returns this.
  void accumulate(current a)
    Performs this += a.
  current transpose_this()
    Transposes and returns this.
  current invert_this()
    Inverts and returns this.
  void element_op(RefSCElementOp)
    Performs some operation on each element of the matrix.
    The member functions for all SCMatrixElementOp's must be available
    on the node programs in a parallel environment.
  void resize(SCDimension,SCDimension)
    Resize this.

// These are abstract classes which inherits virtually from SCMatrix.
// Specializations of SCMatrix which are diagonal or symmetric should
// inherit form the appropiate class.  The inheritance hierarchy could
// take on one of the following forms:
// Single inheritance:
//     SCMatrix
//        |    \
//        |     SymmSCMatrix
//   SpecSCMatrix   |       \
//                  |        DiagSCMatrix
//            SpecSymmSCMatrix    |
//                                |
//                          SpecDiagSCMatrix
// Multiple inheritance:
//     SCMatrix
//        |    \
//        |     SymmSCMatrix
//   SpecSCMatrix   |       \
//            |     |        DiagSCMatrix
//            SpecSymmSCMatrix    |
//                          |     |
//                          SpecDiagSCMatrix
//

// Abstract class
SymmSCMatrix: virtual SCMatrix
  // concrete
  CTOR()
  implementations of rowdim and coldim
  implement rowcol_clone(DimSpec rowdim,current colmatrix,DimSpec coldim)
  override t(), i(), etc

  // abstract
  int ndim()
    returns the integer dimension
  SCDimension dim()
    returns the dimension

// Abstract class
DiagSCMatrix: virtual SymmSCMatrix

// Concrete class
LocalSCMatrix: SCMatrix
  // concrete:
  CTOR(int,int)
  implementations of all of SCMatrix's abstract functions

// Concrete class
LocalSymmSCMatrix: SymmSCMatrix
  // concrete:
  CTOR(int,int)
  implementations of all of SCMatrix's abstract functions

// Concrete class
LocalDiagSCMatrix: DiagSCMatrix
  // concrete:
  CTOR(int,int)
  implementations of all of SCMatrix's abstract functions

// Concrete class
DistSCMatrix: SCMatrix
  // concrete:
  CTOR(DistMap,DistMap)
  implementations of all of SCMatrix's abstract functions

// Concrete class
DistSymmSCMatrix: SymmSCMatrix
  // concrete:
  CTOR(DistMap,DistMap)
  implementations of all of SCMatrix's abstract functions

// Concrete class
DistDiagSCMatrix: DiagSCMatrix
  // concrete:
  CTOR(DistMap,DistMap)
  implementations of all of SCMatrix's abstract functions

�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/abstract.h������������������������������������������������������������0000644�0013352�0000144�00000057267�10216466300�017422� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// abstract.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _math_scmat_abstract_h
#define _math_scmat_abstract_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

#include 
#include 
#include 
#include 

namespace sc {

class SCMatrix;
class SymmSCMatrix;
class DiagSCMatrix;
class SCVector;

class SCElementOp;
class SCElementOp2;
class SCElementOp3;

class RefSCDimension;

/** The SCMatrixKit abstract class acts as a factory for producing
matrices.  By using one of these, the program makes sure that all of the
matrices are consistent.  */
class SCMatrixKit: public DescribedClass {
  protected:
    Ref grp_;
    
  public:
    SCMatrixKit();
    SCMatrixKit(const Ref&);
    ~SCMatrixKit();

    // these members are default in local.cc
    /** This returns a LocalSCMatrixKit, unless the
        default has been changed with set_default_matrixkit. */
    static SCMatrixKit* default_matrixkit();
    static void set_default_matrixkit(const Ref &);

    Ref messagegrp() const;

    /// Given the dimensions, create matrices or vectors.
    virtual SCMatrix* matrix(const RefSCDimension&,const RefSCDimension&) = 0;
    virtual SymmSCMatrix* symmmatrix(const RefSCDimension&) = 0;
    virtual DiagSCMatrix* diagmatrix(const RefSCDimension&) = 0;
    virtual SCVector* vector(const RefSCDimension&) = 0;

    /** Given the dimensions and a StateIn object,
        restore matrices or vectors. */
    SCMatrix* restore_matrix(StateIn&,
                             const RefSCDimension&,
                             const RefSCDimension&);
    SymmSCMatrix* restore_symmmatrix(StateIn&,
                                     const RefSCDimension&);
    DiagSCMatrix* restore_diagmatrix(StateIn&,             
                                     const RefSCDimension&);
    SCVector* restore_vector(StateIn&,
                             const RefSCDimension&);
};


/** The SCVector class is the abstract base class for
    double valued vectors. */
class SCVector: public DescribedClass {
  protected:
    RefSCDimension d;
    Ref kit_;
  public:
    SCVector(const RefSCDimension&, SCMatrixKit *);

    /// Save and restore this in an implementation independent way.
    virtual void save(StateOut&);
    virtual void restore(StateIn&);

    /// Return the SCMatrixKit used to create this object.
    Ref kit() const { return kit_; }

    // concrete functions (some can be overridden)
    /// Return a vector with the same dimension and same elements.
    virtual SCVector* copy();
    /// Return a vector with the same dimension but uninitialized memory.
    virtual SCVector* clone();

    virtual ~SCVector();
    /// Return the length of the vector.
    int n() const { return d->n(); }
    /// Return the maximum absolute value element of this vector.
    virtual double maxabs() const;
    /// Normalize this.
    virtual void normalize();
    /// Assign each element to a random number between -1 and 1
    virtual void randomize();
    /// Assign all elements of this to val.
    void assign(double val) { assign_val(val); }
    /// Assign element i to v[i] for all i.
    void assign(const double* v) { assign_p(v); }
    /** Make this have the same elements as v.  The dimensions must
        match. */
    void assign(SCVector* v) { assign_v(v); }
    /// Overridden to implement the assign functions.
    virtual void assign_val(double val);
    virtual void assign_p(const double* v);
    virtual void assign_v(SCVector *v);
    /// Assign v[i] to element i for all i.
    virtual void convert(double* v) const;
    /** Convert an SCVector of a different specialization
        to this specialization and possibly accumulate the data. */
    virtual void convert(SCVector*);
    virtual void convert_accumulate(SCVector*);
    /// Multiply each element by val.
    virtual void scale(double val);

    /// Return the RefSCDimension corresponding to this vector.
    RefSCDimension dim() const { return d; }
    /// Set element i to val.
    virtual void set_element(int i,double val) = 0;
    /// Add val to element i.
    virtual void accumulate_element(int,double) = 0;
    /// Return the value of element i.
    virtual double get_element(int i) const = 0;
    /// Sum the result of m times v into this.
    void accumulate_product(SymmSCMatrix* m, SCVector* v)
        { accumulate_product_sv(m,v); }
    void accumulate_product(SCMatrix* m, SCVector* v)
        {  accumulate_product_rv(m,v); }
    virtual void accumulate_product_sv(SymmSCMatrix* m, SCVector* v);
    virtual void accumulate_product_rv(SCMatrix* m, SCVector* v) = 0;
    /// Sum v into this.
    virtual void accumulate(const SCVector*v) = 0;
    /// Sum m into this.  One of m's dimensions must be 1.
    virtual void accumulate(const SCMatrix*m) = 0;
    /// Return the dot product.
    virtual double scalar_product(SCVector*) = 0;
    /// Perform the element operation op on each element of this.
    virtual void element_op(const Ref&) = 0;
    virtual void element_op(const Ref&,
                            SCVector*) = 0;
    virtual void element_op(const Ref&,
                            SCVector*,SCVector*) = 0;
    /// Print out the vector.
    void print(std::ostream&o=ExEnv::out0()) const;
    void print(const char* title=0,std::ostream&out=ExEnv::out0(),int=10) const;
    virtual void vprint(const char*title=0,std::ostream&out=ExEnv::out0(),
                        int=10) const = 0;

    /// Returns the message group used by the matrix kit
    Ref messagegrp() const;
    
    /** Returns iterators for the local (rapidly accessible) blocks used in
        this vector.  Only one iterator is allowed for a matrix is it has
        Accum or Write access is allowed.  Multiple Read iterators are
        permitted. */
    virtual Ref local_blocks(
        SCMatrixSubblockIter::Access) = 0;
    /// Returns iterators for the all blocks used in this vector.
    virtual Ref all_blocks(SCMatrixSubblockIter::Access) = 0;
};

/** The SCMatrix class is the abstract base class for general double valued
    n by m matrices.  For symmetric matrices use SymmSCMatrix and for
    diagonal matrices use DiagSCMatrix. */
class SCMatrix: public DescribedClass {
  protected:
    RefSCDimension d1,d2;
    Ref kit_;
  public:
    // used to control transformations
    enum Transform { NormalTransform = 0, TransposeTransform = 1 };
    
    // concrete functions (some can be overridden)
    SCMatrix(const RefSCDimension&, const RefSCDimension&, SCMatrixKit *);
    virtual ~SCMatrix();

    /// Save and restore this in an implementation independent way.
    virtual void save(StateOut&);
    virtual void restore(StateIn&);

    /// Return the SCMatrixKit used to create this object.
    Ref kit() const { return kit_; }

    /// Return the number of rows.
    int nrow() const { return d1->n(); }
    /// Return the number of columns.
    int ncol() const { return d2->n(); }
    /// Return the maximum absolute value element.
    virtual double maxabs() const;
    /// Assign each element to a random number between -1 and 1
    virtual void randomize();
    /// Set all elements to val.
    void assign(double val) { assign_val(val); }
    /// Assign element i, j to m[ir*nrow()+j].
    void assign(const double* m) { assign_p(m); }
    /// Assign element i, j to m[i][j].
    void assign(const double** m) { assign_pp(m); }
    /// Make this have the same elements as m. The dimensions must match.
    void assign(SCMatrix* m) { assign_r(m); }
    /// Overridden to implement to assign members.
    virtual void assign_val(double val);
    virtual void assign_p(const double* m);
    virtual void assign_pp(const double** m);
    virtual void assign_r(SCMatrix* m);
    /** Like the assign members, but these write values to the
        arguments. */
    virtual void convert(double*) const;
    virtual void convert(double**) const;
    /** Convert an SCMatrix of a different specialization to this
        specialization and possibly accumulate the data. */
    virtual void convert(SCMatrix*);
    virtual void convert_accumulate(SCMatrix*);
    /// Multiply all elements by val.
    virtual void scale(double val);
    /// Scale the diagonal elements by val.
    virtual void scale_diagonal(double val);
    /// Shift the diagonal elements by val.
    virtual void shift_diagonal(double val);
    /// Make this equal to the unit matrix.
    virtual void unit();
    /// Return a matrix with the same dimension and same elements.
    virtual SCMatrix* copy();
    /// Return a matrix with the same dimension but uninitialized memory.
    virtual SCMatrix* clone();

    // pure virtual functions
    /// Return the row or column dimension.
    RefSCDimension rowdim() const { return d1; }
    RefSCDimension coldim() const { return d2; }
    /// Return or modify an element.
    virtual double get_element(int,int) const = 0;
    virtual void set_element(int,int,double) = 0;
    virtual void accumulate_element(int,int,double) = 0;
    
    /** Return a subblock of this.  The subblock is defined as
        the rows starting at br and ending at er, and the
        columns beginning at bc and ending at ec. */
    virtual SCMatrix * get_subblock(int br, int er, int bc, int ec) =0;

    /// Assign m to a subblock of this.
    virtual void assign_subblock(SCMatrix *m, int, int, int, int, int=0, int=0) =0;

    /// Sum m into a subblock of this.
    virtual void accumulate_subblock(SCMatrix *m, int, int, int, int, int=0,int=0) =0;
    
    /// Return a row or column of this.
    virtual SCVector * get_row(int i) =0;
    virtual SCVector * get_column(int i) =0;

    /// Assign v to a row or column of this.
    virtual void assign_row(SCVector *v, int i) =0;
    virtual void assign_column(SCVector *v, int i) =0;
    
    /// Sum v to a row or column of this.
    virtual void accumulate_row(SCVector *v, int i) =0;
    virtual void accumulate_column(SCVector *v, int i) =0;
    
    /// Sum m into this.
    virtual void accumulate(const SCMatrix* m) = 0;
    virtual void accumulate(const SymmSCMatrix* m) = 0;
    virtual void accumulate(const DiagSCMatrix* m) = 0;
    virtual void accumulate(const SCVector*) = 0;
    /// Sum into this the products of various vectors or matrices.
    virtual void accumulate_outer_product(SCVector*,SCVector*) = 0;
    void accumulate_product(SCMatrix*m1,SCMatrix*m2)
        { accumulate_product_rr(m1,m2); }
    void accumulate_product(SCMatrix*m1,SymmSCMatrix*m2)
        { accumulate_product_rs(m1,m2); }
    void accumulate_product(SCMatrix*m1,DiagSCMatrix*m2)
        { accumulate_product_rd(m1,m2); }
    void accumulate_product(SymmSCMatrix*m1,SCMatrix*m2)
        { accumulate_product_sr(m1,m2); }
    void accumulate_product(DiagSCMatrix*m1,SCMatrix*m2)
        { accumulate_product_dr(m1,m2); }
    void accumulate_product(SymmSCMatrix*m1,SymmSCMatrix*m2)
        { accumulate_product_ss(m1,m2); }
    virtual void accumulate_product_rr(SCMatrix*,SCMatrix*) = 0;
    virtual void accumulate_product_rs(SCMatrix*,SymmSCMatrix*);
    virtual void accumulate_product_rd(SCMatrix*,DiagSCMatrix*);
    virtual void accumulate_product_sr(SymmSCMatrix*,SCMatrix*);
    virtual void accumulate_product_dr(DiagSCMatrix*,SCMatrix*);
    virtual void accumulate_product_ss(SymmSCMatrix*,SymmSCMatrix*);
    /// Transpose this.
    virtual void transpose_this() = 0;
    /// Return the trace.
    virtual double trace() =0;
    /// Invert this.
    virtual double invert_this() = 0;
    /// Return the determinant of this.  this is overwritten.
    virtual double determ_this() = 0;

    /** Compute the singular value decomposition for this,
        possibly destroying this. */
    virtual void svd_this(SCMatrix *U, DiagSCMatrix *sigma, SCMatrix *V);
    virtual double solve_this(SCVector*) = 0;
    virtual void gen_invert_this();

    /** Schmidt orthogonalize this.  S is the overlap matrix.
        n is the number of columns to orthogonalize. */
    virtual void schmidt_orthog(SymmSCMatrix*, int n) =0;

    /** Schmidt orthogonalize this.  S is the overlap matrix.  tol is the
        tolerance.  The number of linearly independent vectors is
        returned. */
    virtual int schmidt_orthog_tol(SymmSCMatrix*, double tol, double*res=0)=0;
    
    /// Perform the element operation op on each element of this.
    virtual void element_op(const Ref&) = 0;
    virtual void element_op(const Ref&,
                            SCMatrix*) = 0;
    virtual void element_op(const Ref&,
                            SCMatrix*,SCMatrix*) = 0;
    /// Print out the matrix.
    void print(std::ostream&o=ExEnv::out0()) const;
    void print(const char* title=0,std::ostream& out=ExEnv::out0(),
               int =10) const;
    virtual void vprint(const char*title=0,
                        std::ostream&out=ExEnv::out0(),int =10) const = 0;

    /// Returns the message group used by the matrix kit
    Ref messagegrp() const;
    
    /** Returns iterators for the local (rapidly accessible)
        blocks used in this matrix. */
    virtual Ref local_blocks(
        SCMatrixSubblockIter::Access) = 0;
    /// Returns iterators for the all blocks used in this matrix.
    virtual Ref all_blocks(
        SCMatrixSubblockIter::Access) = 0;
};

/** The SymmSCMatrix class is the abstract base class for symmetric
    double valued matrices. */
class SymmSCMatrix: public DescribedClass {
  protected:
    RefSCDimension d;
    Ref kit_;
  public:
    SymmSCMatrix(const RefSCDimension&, SCMatrixKit *);
    ~SymmSCMatrix();

    /// Return the SCMatrixKit object that created this object.
    Ref kit() const { return kit_; }

    /// Save and restore this in an implementation independent way.
    virtual void save(StateOut&);
    virtual void restore(StateIn&);
    /// Return the maximum absolute value element of this vector.
    virtual double maxabs() const;
    /// Assign each element to a random number between -1 and 1
    virtual void randomize();
    /// Set all elements to val.
    void assign(double val) { assign_val(val); }
    /** Assign element i, j to m[i*(i+1)/2+j]. */
    void assign(const double* m) { assign_p(m); }
    /// Assign element i, j to m[i][j].
    void assign(const double** m) { assign_pp(m); }
    /** Make this have the same elements as m.  The dimensions must
        match. */
    void assign(SymmSCMatrix* m) { assign_s(m); }
    /// Overridden to implement the assign functions
    virtual void assign_val(double val);
    virtual void assign_p(const double* m);
    virtual void assign_pp(const double** m);
    virtual void assign_s(SymmSCMatrix* m);
    /// Like the assign members, but these write values to the arguments.
    virtual void convert(double*) const;
    virtual void convert(double**) const;
    /** Convert an SCSymmSCMatrix of a different specialization
        to this specialization and possibly accumulate the data. */
    virtual void convert(SymmSCMatrix*);
    virtual void convert_accumulate(SymmSCMatrix*);
    /// Multiply all elements by val.
    virtual void scale(double);
    /// Scale the diagonal elements by val.
    virtual void scale_diagonal(double);
    /// Shift the diagonal elements by val.
    virtual void shift_diagonal(double);
    /// Make this equal to the unit matrix.
    virtual void unit();
    /// Return the dimension.
    int n() const { return d->n(); }
    /// Return a matrix with the same dimension and same elements.
    virtual SymmSCMatrix* copy();
    /// Return a matrix with the same dimension but uninitialized memory.
    virtual SymmSCMatrix* clone();

    // pure virtual functions
    /// Return the dimension.
    RefSCDimension dim() const { return d; }
    /// Return or modify an element.
    virtual double get_element(int,int) const = 0;
    virtual void set_element(int,int,double) = 0;
    virtual void accumulate_element(int,int,double) = 0;

    /** Return a subblock of this.  The subblock is defined as the rows
        starting at br and ending at er, and the columns beginning at bc
        and ending at ec. */
    virtual SCMatrix * get_subblock(int br, int er, int bc, int ec) =0;
    virtual SymmSCMatrix * get_subblock(int br, int er) =0;

    /// Assign m to a subblock of this.
    virtual void assign_subblock(SCMatrix *m, int, int, int, int) =0;
    virtual void assign_subblock(SymmSCMatrix *m, int, int) =0;

    /// Sum m into a subblock of this.
    virtual void accumulate_subblock(SCMatrix *m, int, int, int, int) =0;
    virtual void accumulate_subblock(SymmSCMatrix *m, int, int) =0;

    /// Return a row of this.
    virtual SCVector * get_row(int i) =0;

    /// Assign v to a row of this.
    virtual void assign_row(SCVector *v, int i) =0;
    
    /// Sum v to a row of this.
    virtual void accumulate_row(SCVector *v, int i) =0;

    /** Diagonalize this, placing the eigenvalues in d and the eigenvectors
        in m. */
    virtual void diagonalize(DiagSCMatrix*d,SCMatrix*m) = 0;
    /// Sum m into this.
    virtual void accumulate(const SymmSCMatrix* m) = 0;
    /// Sum into this the products of various vectors or matrices.
    virtual void accumulate_symmetric_sum(SCMatrix*) = 0;
    virtual void accumulate_symmetric_product(SCMatrix*);
    virtual void accumulate_transform(SCMatrix*,SymmSCMatrix*,
                            SCMatrix::Transform = SCMatrix::NormalTransform);
    virtual void accumulate_transform(SCMatrix*,DiagSCMatrix*, 
                            SCMatrix::Transform = SCMatrix::NormalTransform);
    virtual void accumulate_transform(SymmSCMatrix*,SymmSCMatrix*);
    virtual void accumulate_symmetric_outer_product(SCVector*);
    /** Return the scalar obtained by multiplying this on the
        left and right by v. */
    virtual double scalar_product(SCVector* v);
    /// Return the trace.
    virtual double trace() = 0;
    /// Invert this.
    virtual double invert_this() = 0;
    /// Return the determinant of this.  this is overwritten.
    virtual double determ_this() = 0;

    virtual double solve_this(SCVector*) = 0;
    virtual void gen_invert_this() = 0;

    /// Perform the element operation op on each element of this.
    virtual void element_op(const Ref&) = 0;
    virtual void element_op(const Ref&,
                            SymmSCMatrix*) = 0;
    virtual void element_op(const Ref&,
                            SymmSCMatrix*,SymmSCMatrix*) = 0;
    /// Print out the matrix.
    void print(std::ostream&o=ExEnv::out0()) const;
    void print(const char* title=0,std::ostream& out=ExEnv::out0(),
               int =10) const;
    virtual void vprint(const char* title=0,
                        std::ostream& out=ExEnv::out0(), int =10) const;

    /// Returns the message group used by the matrix kit
    Ref messagegrp() const;
    
    /** Returns iterators for the local (rapidly accessible)
        blocks used in this matrix. */
    virtual Ref local_blocks(
        SCMatrixSubblockIter::Access) = 0;
    /// Returns iterators for the all blocks used in this matrix.
    virtual Ref all_blocks(
        SCMatrixSubblockIter::Access) = 0;
};

/** The SymmSCMatrix class is the abstract base class for diagonal double
    valued matrices.  */
class DiagSCMatrix: public DescribedClass {
  protected:
    RefSCDimension d;
    Ref kit_;
  public:
    DiagSCMatrix(const RefSCDimension&, SCMatrixKit *);
    ~DiagSCMatrix();

    /// Return the SCMatrixKit used to create this object.
    Ref kit() const { return kit_; }

    /// Save and restore this in an implementation independent way.
    virtual void save(StateOut&);
    virtual void restore(StateIn&);

    /// Return the maximum absolute value element of this vector.
    virtual double maxabs() const;
    /// Assign each element to a random number between -1 and 1
    virtual void randomize();
    /// Set all elements to val.
    void assign(double val) { assign_val(val); }
    /// Assign element i, i to m[i].
    void assign(const double*p) { assign_p(p); }
    /** Make this have the same elements as m.  The dimensions must
        match. */
    void assign(DiagSCMatrix*d_a) { assign_d(d_a); }
    /// Overridden to implement the assign members.
    virtual void assign_val(double val);
    virtual void assign_p(const double*);
    virtual void assign_d(DiagSCMatrix*);
    /// Like the assign member, but this writes values to the argument.
    virtual void convert(double*) const;
    /** Convert an SCDiagSCMatrix of a different specialization
        to this specialization and possibly accumulate the data. */
    virtual void convert(DiagSCMatrix*);
    virtual void convert_accumulate(DiagSCMatrix*);
    /// Multiply all elements by val.
    virtual void scale(double);
    /// Return the dimension.
    int n() const { return d->n(); }
    /// Return a matrix with the same dimension and same elements.
    virtual DiagSCMatrix* copy();
    /// Return a matrix with the same dimension but uninitialized memory.
    virtual DiagSCMatrix* clone();

    // pure virtual functions
    /// Return the dimension.
    RefSCDimension dim() const { return d; }
    /// Return or modify an element.
    virtual double get_element(int) const = 0;
    virtual void set_element(int,double) = 0;
    virtual void accumulate_element(int,double) = 0;
    /// Sum m into this.
    virtual void accumulate(const DiagSCMatrix* m) = 0;
    /// Return the trace.
    virtual double trace() = 0;
    /// Return the determinant of this.  this is overwritten.
    virtual double determ_this() = 0;
    /// Invert this.
    virtual double invert_this() = 0;
    /// Do a generalized inversion of this.
    virtual void gen_invert_this() = 0;
    /// Perform the element operation op on each element of this.
    virtual void element_op(const Ref&) = 0;
    virtual void element_op(const Ref&,
                            DiagSCMatrix*) = 0;
    virtual void element_op(const Ref&,
                            DiagSCMatrix*,DiagSCMatrix*) = 0;
    /// Print out the matrix.
    void print(std::ostream&o=ExEnv::out0()) const;
    void print(const char* title=0,
               std::ostream& out=ExEnv::out0(), int =10) const;
    virtual void vprint(const char* title=0,
                        std::ostream& out=ExEnv::out0(), int =10) const;

    /// Returns the message group used by the matrix kit
    Ref messagegrp() const;
    
    /** Returns iterators for the local (rapidly accessible)
        blocks used in this matrix. */
    virtual Ref local_blocks(
        SCMatrixSubblockIter::Access) = 0;
    /// Returns iterators for the all blocks used in this matrix.
    virtual Ref all_blocks(
        SCMatrixSubblockIter::Access) = 0;
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/blkiter.cc������������������������������������������������������������0000644�0013352�0000144�00000020743�07452522326�017407� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// blkiter.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#include 

using namespace sc;

/////////////////////////////////////////////////////////////////////////////
// SCMatrixBlockIter member functions

SCMatrixBlockIter::~SCMatrixBlockIter()
{
}

void
SCMatrixBlockIter::accum(double a)
{
  set(get()+a);
}

/////////////////////////////////////////////////////////////////////////////
// SCMatrixRectBlockIter member functions

SCMatrixRectBlockIter::SCMatrixRectBlockIter(SCMatrixRectBlock*a):
  block(a)
{
  reset();
}

void
SCMatrixRectBlockIter::reset()
{
  block_index = 0;
  i_ = block->istart;
  j_ = block->jstart;
}

SCMatrixRectBlockIter::~SCMatrixRectBlockIter()
{
}

int
SCMatrixRectBlockIter::i()
{
  return i_;
}

int
SCMatrixRectBlockIter::j()
{
  return j_;
}

double
SCMatrixRectBlockIter::get()
{
  return block->data[block_index];
}

void
SCMatrixRectBlockIter::set(double a)
{
  block->data[block_index] = a;
}

SCMatrixRectBlockIter::operator int()
{
  return (i_ < block->iend && j_ < block->jend);
}

void
SCMatrixRectBlockIter::operator ++()
{
  j_++;
  if (j_ >= block->jend) {
      j_ = block->jstart;
      i_++;
    }
  block_index++;
}

/////////////////////////////////////////////////////////////////////////////
// SCMatrixRectSubBlockIter member functions

SCMatrixRectSubBlockIter::SCMatrixRectSubBlockIter(SCMatrixRectSubBlock*a):
  block(a)
{
  reset();
}

void
SCMatrixRectSubBlockIter::reset()
{
  i_ = block->istart;
  j_ = block->jstart;
  block_index = i_ * block->istride + j_;
}

SCMatrixRectSubBlockIter::~SCMatrixRectSubBlockIter()
{
}

int
SCMatrixRectSubBlockIter::i()
{
  return i_;
}

int
SCMatrixRectSubBlockIter::j()
{
  return j_;
}

double
SCMatrixRectSubBlockIter::get()
{
  return block->data[block_index];
}

void
SCMatrixRectSubBlockIter::set(double a)
{
  block->data[block_index] = a;
}

SCMatrixRectSubBlockIter::operator int()
{
  return (i_ < block->iend && j_ < block->jend);
}

void
SCMatrixRectSubBlockIter::operator ++()
{
  j_++;
  block_index++;
  if (j_ >= block->jend) {
      j_ = block->jstart;
      i_++;
      block_index += block->istride - (block->jend - block->jstart);
    }
}

/////////////////////////////////////////////////////////////////////////////
// SCMatrixLTriBlockIter member functions

SCMatrixLTriBlockIter::SCMatrixLTriBlockIter(SCMatrixLTriBlock*a):
  block(a)
{
  reset();
}

void
SCMatrixLTriBlockIter::reset()
{
  block_index = 0;
  i_ = block->start;
  j_ = block->start;
}

SCMatrixLTriBlockIter::~SCMatrixLTriBlockIter()
{
}

int
SCMatrixLTriBlockIter::i()
{
  return i_;
}

int
SCMatrixLTriBlockIter::j()
{
  return j_;
}

double
SCMatrixLTriBlockIter::get()
{
  return block->data[block_index];
}

void
SCMatrixLTriBlockIter::set(double a)
{
  block->data[block_index] = a;
}

SCMatrixLTriBlockIter::operator int()
{
  return (i_ < block->end);
}

void
SCMatrixLTriBlockIter::operator ++()
{
  j_++;
  if (j_ > i_) {
      j_ = block->start;
      i_++;
    }
  block_index++;
}

/////////////////////////////////////////////////////////////////////////////
// SCMatrixLTriSubBlockIter member functions

SCMatrixLTriSubBlockIter::SCMatrixLTriSubBlockIter(
    SCMatrixLTriSubBlock*a):
  block(a)
{
  reset();
}

void
SCMatrixLTriSubBlockIter::reset()
{
  i_ = block->istart;
  j_ = block->jstart;
  block_index = (i_*(i_+1)>>1) + j_;
}

SCMatrixLTriSubBlockIter::~SCMatrixLTriSubBlockIter()
{
}

int
SCMatrixLTriSubBlockIter::i()
{
  return i_;
}

int
SCMatrixLTriSubBlockIter::j()
{
  return j_;
}

double
SCMatrixLTriSubBlockIter::get()
{
  return block->data[block_index];
}

void
SCMatrixLTriSubBlockIter::set(double a)
{
  block->data[block_index] = a;
}

SCMatrixLTriSubBlockIter::operator int()
{
  return (i_ < block->iend);
}

void
SCMatrixLTriSubBlockIter::operator ++()
{
  j_++;
  block_index++;
  if (j_ > i_) {
      j_ = block->jstart;
      i_++;
      block_index += block->istart;
    }
  else if (j_ >= block->jend) {
      j_ = block->jstart;
      i_++;
      block_index += i_ + block->jstart - block->jend;
    }
}

/////////////////////////////////////////////////////////////////////////////
// SCMatrixDiagBlockIter member functions

SCMatrixDiagBlockIter::SCMatrixDiagBlockIter(SCMatrixDiagBlock*a):
  block(a)
{
  reset();
}

void
SCMatrixDiagBlockIter::reset()
{
  block_index = 0;
  i_ = block->istart;
}

SCMatrixDiagBlockIter::~SCMatrixDiagBlockIter()
{
}

int
SCMatrixDiagBlockIter::i()
{
  return i_;
}

int
SCMatrixDiagBlockIter::j()
{
  return i_ + block->jstart - block->istart;
}

double
SCMatrixDiagBlockIter::get()
{
  return block->data[block_index];
}

void
SCMatrixDiagBlockIter::set(double a)
{
  block->data[block_index] = a;
}

SCMatrixDiagBlockIter::operator int()
{
  return (i_ < block->iend);
}

void
SCMatrixDiagBlockIter::operator ++()
{
  i_++;
  block_index++;
}

/////////////////////////////////////////////////////////////////////////////
// SCMatrixDiagSubBlockIter member functions

SCMatrixDiagSubBlockIter::SCMatrixDiagSubBlockIter(SCMatrixDiagSubBlock*a):
  block(a)
{
  reset();
}

void
SCMatrixDiagSubBlockIter::reset()
{
  block_index = block->offset;
  i_ = block->istart;
}

SCMatrixDiagSubBlockIter::~SCMatrixDiagSubBlockIter()
{
}

int
SCMatrixDiagSubBlockIter::i()
{
  return i_;
}

int
SCMatrixDiagSubBlockIter::j()
{
  return i_ + block->jstart - block->istart;
}

double
SCMatrixDiagSubBlockIter::get()
{
  return block->data[block_index];
}

void
SCMatrixDiagSubBlockIter::set(double a)
{
  block->data[block_index] = a;
}

SCMatrixDiagSubBlockIter::operator int()
{
  return (i_ < block->iend);
}

void
SCMatrixDiagSubBlockIter::operator ++()
{
  i_++;
  block_index++;
}

/////////////////////////////////////////////////////////////////////////////
// SCVectorSimpleBlockIter member functions

SCVectorSimpleBlockIter::SCVectorSimpleBlockIter(SCVectorSimpleBlock*a):
  block(a)
{
  reset();
}

void
SCVectorSimpleBlockIter::reset()
{
  block_index = 0;
  i_ = block->istart;
}

SCVectorSimpleBlockIter::~SCVectorSimpleBlockIter()
{
}

int
SCVectorSimpleBlockIter::i()
{
  return i_;
}

int
SCVectorSimpleBlockIter::j()
{
  ExEnv::errn() << indent << "SCVectorSimpleBlockIter::j() attempted to find j value\n";
  abort();
  return 0;
}

double
SCVectorSimpleBlockIter::get()
{
  return block->data[block_index];
}

void
SCVectorSimpleBlockIter::set(double a)
{
  block->data[block_index] = a;
}

SCVectorSimpleBlockIter::operator int()
{
  return (i_ < block->iend);
}

void
SCVectorSimpleBlockIter::operator ++()
{
  i_++;
  block_index++;
}

/////////////////////////////////////////////////////////////////////////////
// SCVectorSimpleSubBlockIter member functions

SCVectorSimpleSubBlockIter::SCVectorSimpleSubBlockIter(
    SCVectorSimpleSubBlock*a):
  block(a)
{
  reset();
}

void
SCVectorSimpleSubBlockIter::reset()
{
  block_index = block->offset;
  i_ = block->istart;
}

SCVectorSimpleSubBlockIter::~SCVectorSimpleSubBlockIter()
{
}

int
SCVectorSimpleSubBlockIter::i()
{
  return i_;
}

int
SCVectorSimpleSubBlockIter::j()
{
  ExEnv::errn() << indent
       << "SCVectorSimpleSubBlockIter::j(): attempted to find j value\n";
  abort();
  return 0;
}

double
SCVectorSimpleSubBlockIter::get()
{
  return block->data[block_index];
}

void
SCVectorSimpleSubBlockIter::set(double a)
{
  block->data[block_index] = a;
}

SCVectorSimpleSubBlockIter::operator int()
{
  return (i_ < block->iend);
}

void
SCVectorSimpleSubBlockIter::operator ++()
{
  i_++;
  block_index++;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�����������������������������mpqc-2.3.1/src/lib/math/scmat/blkiter.h�������������������������������������������������������������0000644�0013352�0000144�00000012104�07452522326�017241� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// blkiter.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _math_scmat_blkiter_h
#define _math_scmat_blkiter_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

namespace sc {

class SCMatrixRectBlock;
class SCMatrixLTriBlock;
class SCMatrixDiagBlock;
class SCVectorSimpleBlock;

class SCElementOp;
class SCElementOp2;
class SCElementOp3;

/** The SCMatrixBlockIter class is used to described iterates that
    loop through the elements in a block. */
class SCMatrixBlockIter {
  public:
    SCMatrixBlockIter() {}
    virtual ~SCMatrixBlockIter();
    /// Returns the row index.
    virtual int i() = 0;
    /// Returns the column index.
    virtual int j() = 0;
    /// Set the current element to val.
    virtual void set(double val) = 0;
    /// Add val to the current element.
    virtual void accum(double val);
    /// Return the value of the current element.
    virtual double get() = 0;
    /// Return nonzero if there are more elements.
    virtual operator int() = 0;
    /// Move to the next element.
    virtual void operator++() = 0; // prefix ++
    void operator++(int) { operator++(); }
    /// Start the iteration over.
    virtual void reset() = 0;
};

class SCMatrixRectBlockIter: public SCMatrixBlockIter {
  private:
    SCMatrixRectBlock* block;
    int i_;
    int block_index;
    int j_;
  public:
    SCMatrixRectBlockIter(SCMatrixRectBlock*);
    virtual ~SCMatrixRectBlockIter();
    int i();
    int j();
    double get();
    void set(double);
    operator int();
    void operator++();
    void reset();
};

class SCMatrixRectSubBlockIter: public SCMatrixBlockIter {
  private:
    SCMatrixRectSubBlock* block;
    int i_;
    int block_index;
    int j_;
  public:
    SCMatrixRectSubBlockIter(SCMatrixRectSubBlock*);
    virtual ~SCMatrixRectSubBlockIter();
    int i();
    int j();
    double get();
    void set(double);
    operator int();
    void operator++();
    void reset();
};

class SCMatrixLTriBlockIter: public SCMatrixBlockIter {
  private:
    SCMatrixLTriBlock* block;
    int block_index;
    int i_;
    int j_;
  public:
    SCMatrixLTriBlockIter(SCMatrixLTriBlock*);
    virtual ~SCMatrixLTriBlockIter();
    int i();
    int j();
    double get();
    void set(double);
    operator int();
    void operator++();
    void reset();
};

class SCMatrixLTriSubBlockIter: public SCMatrixBlockIter {
  private:
    SCMatrixLTriSubBlock* block;
    int block_index;
    int i_;
    int j_;
  public:
    SCMatrixLTriSubBlockIter(SCMatrixLTriSubBlock*);
    virtual ~SCMatrixLTriSubBlockIter();
    int i();
    int j();
    double get();
    void set(double);
    operator int();
    void operator++();
    void reset();
};

class SCMatrixDiagBlockIter: public SCMatrixBlockIter {
  private:
    SCMatrixDiagBlock* block;
    int block_index;
    int i_;
  public:
    SCMatrixDiagBlockIter(SCMatrixDiagBlock*);
    virtual ~SCMatrixDiagBlockIter();
    int i();
    int j();
    double get();
    void set(double);
    operator int();
    void operator++();
    void reset();
};

class SCMatrixDiagSubBlockIter: public SCMatrixBlockIter {
  private:
    SCMatrixDiagSubBlock* block;
    int block_index;
    int i_;
  public:
    SCMatrixDiagSubBlockIter(SCMatrixDiagSubBlock*);
    virtual ~SCMatrixDiagSubBlockIter();
    int i();
    int j();
    double get();
    void set(double);
    operator int();
    void operator++();
    void reset();
};

class SCVectorSimpleBlockIter: public SCMatrixBlockIter {
  private:
    SCVectorSimpleBlock* block;
    int block_index;
    int i_;
  public:
    SCVectorSimpleBlockIter(SCVectorSimpleBlock*);
    virtual ~SCVectorSimpleBlockIter();
    int i();
    int j();
    double get();
    void set(double);
    operator int();
    void operator++();
    void reset();
};

class SCVectorSimpleSubBlockIter: public SCMatrixBlockIter {
  private:
    SCVectorSimpleSubBlock* block;
    int block_index;
    int i_;
  public:
    SCVectorSimpleSubBlockIter(SCVectorSimpleSubBlock*);
    virtual ~SCVectorSimpleSubBlockIter();
    int i();
    int j();
    double get();
    void set(double);
    operator int();
    void operator++();
    void reset();
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/block.cc��������������������������������������������������������������0000644�0013352�0000144�00000055574�10216466300�017046� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// block.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

/////////////////////////////////////////////////////////////////////////////
// SCMatrixBlock member functions

static ClassDesc SCMatrixBlock_cd(
  typeid(SCMatrixBlock),"SCMatrixBlock",1,"public SavableState",
  0, 0, 0);

SCMatrixBlock::SCMatrixBlock()
{
  blocki = blockj = -1;
}

SCMatrixBlock::SCMatrixBlock(StateIn&s):
  SavableState(s)
{
  s.get(blocki);
  s.get(blockj);
}

void
SCMatrixBlock::save_data_state(StateOut&s)
{
  s.put(blocki);
  s.put(blockj);
}

SCMatrixBlock::~SCMatrixBlock()
{
}

SCMatrixBlock *
SCMatrixBlock::deepcopy() const
{
  ExEnv::errn() << "SCMatrixBlock of type " << class_name()
       << " cannot be deep copied" << endl;
  abort();
  return 0;
}

double *
SCMatrixBlock::dat()
{
  ExEnv::errn() << "SCMatrixBlock of type " << class_name()
       << " cannot provide internal data" << endl;
  abort();
  return 0;
}

int
SCMatrixBlock::ndat() const
{
  ExEnv::errn() << "SCMatrixBlock of type " << class_name()
       << " cannot provide size of internal data" << endl;
  abort();
  return 0;
}

/////////////////////////////////////////////////////////////////////////////
// SCMatrixBlockListLink member functions

SCMatrixBlockListLink::SCMatrixBlockListLink(SCMatrixBlock* b,
                                             SCMatrixBlockListLink* l)
{
  block(b);
  next(l);
}

SCMatrixBlockListLink::~SCMatrixBlockListLink()
{
  if (_block) _block->dereference();
  if (_block->nreference() == 0) delete _block;

  for (SCMatrixBlockListLink *nexti, *i=_next; i; i = nexti) {
      nexti = i->_next;
      i->_next = 0;
      delete i;
    }
}

void
SCMatrixBlockListLink::block(SCMatrixBlock* b)
{
  _block = b;
  if (_block) _block->reference();
}

/////////////////////////////////////////////////////////////////////////////
// SCMatrixBlockList member functions

static ClassDesc SCMatrixBlockList_cd(
  typeid(SCMatrixBlockList),"SCMatrixBlockList",1,"public SavableState",
  0, 0, create);

SCMatrixBlockList::SCMatrixBlockList()
{
  _begin = 0;
}

SCMatrixBlockList::SCMatrixBlockList(StateIn& s):
  SavableState(s)
{
  int i, count;
  Ref b;
  s.get(count);
  _begin = 0;
  for (i=0; isave_state(s);
    }
}

void
SCMatrixBlockList::insert(SCMatrixBlock* b)
{
  _begin = new SCMatrixBlockListLink(b, _begin);
}

void
SCMatrixBlockList::append(SCMatrixBlock* b)
{
  if (_begin == 0) {
      _begin = new SCMatrixBlockListLink(b);
    }
  else {
      SCMatrixBlockListLink* i;
      for (i = _begin; i->next() != 0; i = i->next());
      i->next(new SCMatrixBlockListLink(b));
    }
}

SCMatrixBlockList *
SCMatrixBlockList::deepcopy()
{
  SCMatrixBlockListIter i;
  SCMatrixBlockList *ret = new SCMatrixBlockList();
  for (i=begin(); i!=end(); i++) {
      ret->append(i.block()->deepcopy());
    }
  return ret;
}

/////////////////////////////////////////////////////////////////////////////
// SCMatrixRectBlock member functions

static ClassDesc SCMatrixRectBlock_cd(
  typeid(SCMatrixRectBlock),"SCMatrixRectBlock",1,"public SCMatrixBlock",
  0, 0, create);

SCMatrixRectBlock::SCMatrixRectBlock(int is, int ie, int js, int je):
  istart(is),
  jstart(js),
  iend(ie),
  jend(je)
{
  data = new double[(ie-is)*(je-js)];
}

SCMatrixRectBlock::SCMatrixRectBlock(StateIn&s):
  SCMatrixBlock(s)
{
  s.get(istart);
  s.get(jstart);
  s.get(iend);
  s.get(jend);
  s.get(data);
}

void
SCMatrixRectBlock::save_data_state(StateOut&s)
{
  SCMatrixBlock::save_data_state(s);
  s.put(istart);
  s.put(jstart);
  s.put(iend);
  s.put(jend);
  s.put(data,(iend-istart)*(jend-jstart));
}

SCMatrixBlock *
SCMatrixRectBlock::deepcopy() const
{
  SCMatrixRectBlock *ret = new SCMatrixRectBlock(istart,iend,jstart,jend);
  ret->blocki = blocki;
  ret->blockj = blockj;
  memcpy(ret->data, data, sizeof(double)*ndat());
  return ret;
}

double *
SCMatrixRectBlock::dat()
{
  return data;
}

int
SCMatrixRectBlock::ndat() const
{
  return (iend-istart)*(jend-jstart);
}

SCMatrixRectBlock::~SCMatrixRectBlock()
{
  delete[] data;
}

void
SCMatrixRectBlock::process(SCElementOp*op)
{
  SCMatrixRectBlockIter i(this);
  op->process(i);
}

void
SCMatrixRectBlock::process(SCElementOp2*op,
                           SCMatrixBlock* b)
{
  SCMatrixRectBlockIter i(this);
  SCMatrixRectBlockIter j((SCMatrixRectBlock*)b);
  op->process(i,j);
}

void
SCMatrixRectBlock::process(SCElementOp3*op,
                           SCMatrixBlock* b1, SCMatrixBlock* b2)
{
  SCMatrixRectBlockIter i(this);
  SCMatrixRectBlockIter j((SCMatrixRectBlock*)b1);
  SCMatrixRectBlockIter k((SCMatrixRectBlock*)b2);
  op->process(i,j,k);
}

/////////////////////////////////////////////////////////////////////////////
// SCMatrixRectSubBlock member functions

static ClassDesc SCMatrixRectSubBlock_cd(
  typeid(SCMatrixRectSubBlock),"SCMatrixRectSubBlock",1,"public SCMatrixBlock",
  0, 0, create);

SCMatrixRectSubBlock::SCMatrixRectSubBlock(int is, int ie, int istr,
                                           int js, int je, double* d):
  istart(is),
  jstart(js),
  iend(ie),
  jend(je),
  istride(istr),
  data(d)
{
}

SCMatrixRectSubBlock::SCMatrixRectSubBlock(StateIn&s):
  SCMatrixBlock(s)
{
  s.get(istart);
  s.get(istride);
  s.get(jstart);
  s.get(iend);
  s.get(jend);
  data = 0;
}

void
SCMatrixRectSubBlock::save_data_state(StateOut&s)
{
  SCMatrixBlock::save_data_state(s);
  s.put(istart);
  s.put(istride);
  s.put(jstart);
  s.put(iend);
  s.put(jend);
}

SCMatrixRectSubBlock::~SCMatrixRectSubBlock()
{
}

void
SCMatrixRectSubBlock::process(SCElementOp*op)
{
  SCMatrixRectSubBlockIter i(this);
  op->process(i);
}

void
SCMatrixRectSubBlock::process(SCElementOp2*op,
                              SCMatrixBlock* b)
{
  SCMatrixRectSubBlockIter i(this);
  SCMatrixRectSubBlockIter j((SCMatrixRectSubBlock*)b);
  op->process(i,j);
}

void
SCMatrixRectSubBlock::process(SCElementOp3*op,
                              SCMatrixBlock* b1,
                              SCMatrixBlock* b2)
{
  SCMatrixRectSubBlockIter i(this);
  SCMatrixRectSubBlockIter j((SCMatrixRectSubBlock*)b1);
  SCMatrixRectSubBlockIter k((SCMatrixRectSubBlock*)b2);
  op->process(i,j,k);
}

/////////////////////////////////////////////////////////////////////////////
// SCMatrixLTriBlock member functions

static ClassDesc SCMatrixLTriBlock_cd(
  typeid(SCMatrixLTriBlock),"SCMatrixLTriBlock",1,"public SCMatrixBlock",
  0, 0, create);

SCMatrixLTriBlock::SCMatrixLTriBlock(int s,int e):
  start(s),
  end(e)
{
  data = new double[((e-s)*(e-s+1))/2];
}

SCMatrixLTriBlock::SCMatrixLTriBlock(StateIn&s):
  SCMatrixBlock(s)
{
  s.get(start);
  s.get(end);
  s.get(data);
}

void
SCMatrixLTriBlock::save_data_state(StateOut&s)
{
  SCMatrixBlock::save_data_state(s);
  s.put(start);
  s.put(end);
  s.put(data,((end-start)*(end-start+1))/2);
}

SCMatrixBlock *
SCMatrixLTriBlock::deepcopy() const
{
  SCMatrixLTriBlock *ret = new SCMatrixLTriBlock(start,end);
  ret->blocki = blocki;
  ret->blockj = blockj;
  memcpy(ret->data, data, sizeof(double)*ndat());
  return ret;
}

double *
SCMatrixLTriBlock::dat()
{
  return data;
}

int
SCMatrixLTriBlock::ndat() const
{
  return ((end-start)*(end-start+1))/2;
}

SCMatrixLTriBlock::~SCMatrixLTriBlock()
{
  delete[] data;
}

void
SCMatrixLTriBlock::process(SCElementOp*op)
{
  SCMatrixLTriBlockIter i(this);
  op->process(i);
}

void
SCMatrixLTriBlock::process(SCElementOp2*op,
                           SCMatrixBlock* b)
{
  SCMatrixLTriBlockIter i(this);
  SCMatrixLTriBlockIter j((SCMatrixLTriBlock*)b);
  op->process(i,j);
}

void
SCMatrixLTriBlock::process(SCElementOp3*op,
                           SCMatrixBlock* b1, SCMatrixBlock* b2)
{
  SCMatrixLTriBlockIter i(this);
  SCMatrixLTriBlockIter j((SCMatrixLTriBlock*)b1);
  SCMatrixLTriBlockIter k((SCMatrixLTriBlock*)b2);
  op->process(i,j,k);
}

/////////////////////////////////////////////////////////////////////////////
// SCMatrixLTriSubBlock member functions

static ClassDesc SCMatrixLTriSubBlock_cd(
  typeid(SCMatrixLTriSubBlock),"SCMatrixLTriSubBlock",1,"public SCMatrixBlock",
  0, 0, create);

SCMatrixLTriSubBlock::SCMatrixLTriSubBlock(int is, int ie,
                                           int js, int je,
                                           double*d):
  istart(is),
  iend(ie),
  jstart(js),
  jend(je),
  data(d)
{
}

SCMatrixLTriSubBlock::SCMatrixLTriSubBlock(StateIn&s):
  SCMatrixBlock(s)
{
  s.get(istart);
  s.get(iend);
  s.get(jstart);
  s.get(jend);
  data = 0;
}

void
SCMatrixLTriSubBlock::save_data_state(StateOut&s)
{
  SCMatrixBlock::save_data_state(s);
  s.put(istart);
  s.put(iend);
  s.put(jstart);
  s.put(jend);
}

SCMatrixLTriSubBlock::~SCMatrixLTriSubBlock()
{
}

void
SCMatrixLTriSubBlock::process(SCElementOp*op)
{
  SCMatrixLTriSubBlockIter i(this);
  op->process(i);
}

void
SCMatrixLTriSubBlock::process(SCElementOp2*op,
                              SCMatrixBlock* b)
{
  SCMatrixLTriSubBlockIter i(this);
  SCMatrixLTriSubBlockIter j((SCMatrixLTriSubBlock*)b);
  op->process(i,j);
}

void
SCMatrixLTriSubBlock::process(SCElementOp3*op,
                              SCMatrixBlock* b1,
                              SCMatrixBlock* b2)
{
  SCMatrixLTriSubBlockIter i(this);
  SCMatrixLTriSubBlockIter j((SCMatrixLTriSubBlock*)b1);
  SCMatrixLTriSubBlockIter k((SCMatrixLTriSubBlock*)b2);
  op->process(i,j,k);
}

/////////////////////////////////////////////////////////////////////////////
// SCMatrixDiagBlock member functions

static ClassDesc SCMatrixDiagBlock_cd(
  typeid(SCMatrixDiagBlock),"SCMatrixDiagBlock",1,"public SCMatrixBlock",
  0, 0, create);

SCMatrixDiagBlock::SCMatrixDiagBlock(int s, int e):
  istart(s),
  jstart(s),
  iend(e)
{
  data = new double[e-s];
}

SCMatrixDiagBlock::SCMatrixDiagBlock(int is, int ie,int js):
  istart(is),
  jstart(js),
  iend(ie)
{
  data = new double[ie-is];
}

SCMatrixDiagBlock::SCMatrixDiagBlock(StateIn&s):
  SCMatrixBlock(s)
{
  s.get(istart);
  s.get(jstart);
  s.get(iend);
  s.get(data);
}

void
SCMatrixDiagBlock::save_data_state(StateOut&s)
{
  SCMatrixBlock::save_data_state(s);
  s.put(istart);
  s.put(jstart);
  s.put(iend);
  s.put(data,iend-istart);
}

SCMatrixBlock *
SCMatrixDiagBlock::deepcopy() const
{
  SCMatrixDiagBlock *ret = new SCMatrixDiagBlock(istart,iend,jstart);
  ret->blocki = blocki;
  ret->blockj = blockj;
  memcpy(ret->data, data, sizeof(double)*ndat());
  return ret;
}

double *
SCMatrixDiagBlock::dat()
{
  return data;
}

int
SCMatrixDiagBlock::ndat() const
{
  return iend-istart;
}

SCMatrixDiagBlock::~SCMatrixDiagBlock()
{
  delete[] data;
}

void
SCMatrixDiagBlock::process(SCElementOp*op)
{
  SCMatrixDiagBlockIter i(this);
  op->process(i);
}

void
SCMatrixDiagBlock::process(SCElementOp2*op,
                           SCMatrixBlock* b)
{
  SCMatrixDiagBlockIter i(this);
  SCMatrixDiagBlockIter j((SCMatrixDiagBlock*)b);
  op->process(i,j);
}

void
SCMatrixDiagBlock::process(SCElementOp3*op,
                           SCMatrixBlock* b1, SCMatrixBlock* b2)
{
  SCMatrixDiagBlockIter i(this);
  SCMatrixDiagBlockIter j((SCMatrixDiagBlock*)b1);
  SCMatrixDiagBlockIter k((SCMatrixDiagBlock*)b2);
  op->process(i,j,k);
}

/////////////////////////////////////////////////////////////////////////////
// SCMatrixDiagSubBlock member functions

static ClassDesc SCMatrixDiagSubBlock_cd(
  typeid(SCMatrixDiagSubBlock),"SCMatrixDiagSubBlock",1,"public SCMatrixBlock",
  0, 0, create);

SCMatrixDiagSubBlock::SCMatrixDiagSubBlock(int s, int e, int o,
                                           double* d):
  istart(s),
  jstart(s),
  iend(e),
  offset(o),
  data(d)
{
}

SCMatrixDiagSubBlock::SCMatrixDiagSubBlock(int is, int ie,
                                           int js, int o, double* d):
  istart(is),
  jstart(js),
  iend(ie),
  offset(o),
  data(d)
{
}

SCMatrixDiagSubBlock::SCMatrixDiagSubBlock(StateIn&s):
  SCMatrixBlock(s)
{
  s.get(istart);
  s.get(jstart);
  s.get(iend);
  s.get(offset);
  data = 0;
}

void
SCMatrixDiagSubBlock::save_data_state(StateOut&s)
{
  SCMatrixBlock::save_data_state(s);
  s.put(istart);
  s.put(jstart);
  s.put(iend);
  s.put(offset);
}

SCMatrixDiagSubBlock::~SCMatrixDiagSubBlock()
{
}

void
SCMatrixDiagSubBlock::process(SCElementOp*op)
{
  SCMatrixDiagSubBlockIter i(this);
  op->process(i);
}

void
SCMatrixDiagSubBlock::process(SCElementOp2*op,
                              SCMatrixBlock* b)
{
  SCMatrixDiagSubBlockIter i(this);
  SCMatrixDiagSubBlockIter j((SCMatrixDiagSubBlock*)b);
  op->process(i,j);
}

void
SCMatrixDiagSubBlock::process(SCElementOp3*op,
                              SCMatrixBlock* b1,
                              SCMatrixBlock* b2)
{
  SCMatrixDiagSubBlockIter i(this);
  SCMatrixDiagSubBlockIter j((SCMatrixDiagSubBlock*)b1);
  SCMatrixDiagSubBlockIter k((SCMatrixDiagSubBlock*)b2);
  op->process(i,j,k);
}

/////////////////////////////////////////////////////////////////////////////
// SCVectorSimpleBlock member functions

static ClassDesc SCVectorSimpleBlock_cd(
  typeid(SCVectorSimpleBlock),"SCVectorSimpleBlock",1,"public SCMatrixBlock",
  0, 0, create);

SCVectorSimpleBlock::SCVectorSimpleBlock(int s, int e):
  istart(s),
  iend(e)
{
  data = new double[e-s];
}

SCVectorSimpleBlock::SCVectorSimpleBlock(StateIn&s):
  SCMatrixBlock(s)
{
  s.get(istart);
  s.get(iend);
  s.get(data);
}

void
SCVectorSimpleBlock::save_data_state(StateOut&s)
{
  SCMatrixBlock::save_data_state(s);
  s.put(istart);
  s.put(iend);
  s.put(data,iend-istart);
}

SCMatrixBlock *
SCVectorSimpleBlock::deepcopy() const
{
  SCVectorSimpleBlock *ret = new SCVectorSimpleBlock(istart,iend);
  ret->blocki = blocki;
  ret->blockj = blockj;
  memcpy(ret->data, data, sizeof(double)*ndat());
  return ret;
}

double *
SCVectorSimpleBlock::dat()
{
  return data;
}

int
SCVectorSimpleBlock::ndat() const
{
  return iend-istart;
}

SCVectorSimpleBlock::~SCVectorSimpleBlock()
{
  delete[] data;
}

void
SCVectorSimpleBlock::process(SCElementOp*op)
{
  SCVectorSimpleBlockIter i(this);
  op->process(i);
}

void
SCVectorSimpleBlock::process(SCElementOp2*op,
                             SCMatrixBlock* b)
{
  SCVectorSimpleBlockIter i(this);
  SCVectorSimpleBlockIter j((SCVectorSimpleBlock*)b);
  op->process(i,j);
}

void
SCVectorSimpleBlock::process(SCElementOp3*op,
                             SCMatrixBlock* b1,
                             SCMatrixBlock* b2)
{
  SCVectorSimpleBlockIter i(this);
  SCVectorSimpleBlockIter j((SCVectorSimpleBlock*)b1);
  SCVectorSimpleBlockIter k((SCVectorSimpleBlock*)b2);
  op->process(i,j,k);
}

/////////////////////////////////////////////////////////////////////////////
// SCVectorSimpleSubBlock member functions

static ClassDesc SCVectorSimpleSubBlock_cd(
  typeid(SCVectorSimpleSubBlock),"SCVectorSimpleSubBlock",1,"public SCMatrixBlock",
  0, 0, create);

SCVectorSimpleSubBlock::SCVectorSimpleSubBlock(int s, int e, int o,
                                               double* d):
  istart(s),
  iend(e),
  offset(o),
  data(d)
{
}

SCVectorSimpleSubBlock::SCVectorSimpleSubBlock(StateIn&s):
  SCMatrixBlock(s)
{
  s.get(istart);
  s.get(iend);
  s.get(offset);
  data = 0;
}

void
SCVectorSimpleSubBlock::save_data_state(StateOut&s)
{
  SCMatrixBlock::save_data_state(s);
  s.put(istart);
  s.put(iend);
  s.put(offset);
}

SCVectorSimpleSubBlock::~SCVectorSimpleSubBlock()
{
}

void
SCVectorSimpleSubBlock::process(SCElementOp*op)
{
  SCVectorSimpleSubBlockIter i(this);
  op->process(i);
}

void
SCVectorSimpleSubBlock::process(SCElementOp2*op,
                                SCMatrixBlock* b)
{
  SCVectorSimpleSubBlockIter i(this);
  SCVectorSimpleSubBlockIter j((SCVectorSimpleSubBlock*)b);
  op->process(i,j);
}

void
SCVectorSimpleSubBlock::process(SCElementOp3*op,
                                SCMatrixBlock* b1,
                                SCMatrixBlock* b2)
{
  SCVectorSimpleSubBlockIter i(this);
  SCVectorSimpleSubBlockIter j((SCVectorSimpleSubBlock*)b1);
  SCVectorSimpleSubBlockIter k((SCVectorSimpleSubBlock*)b2);
  op->process(i,j,k);
}

///////////////////////////////////////////////////////////////////////
// SCMatrixSubblockIter

SCMatrixSubblockIter::~SCMatrixSubblockIter()
{
}

///////////////////////////////////////////////////////////////////////
// SCMatrixSimpleSubblockIter

SCMatrixSimpleSubblockIter::SCMatrixSimpleSubblockIter(
    Access access_,
    const Ref &b):
  SCMatrixSubblockIter(access_)
{
  block_ = b;
}

void
SCMatrixSimpleSubblockIter::begin()
{
  if (block_.nonnull()) ready_ = 1;
  else ready_ = 0;
}

int
SCMatrixSimpleSubblockIter::ready()
{
  return ready_;
}

void
SCMatrixSimpleSubblockIter::next()
{
  ready_ = 0;
}

SCMatrixBlock *
SCMatrixSimpleSubblockIter::block()
{
  return block_.pointer();
}

///////////////////////////////////////////////////////////////////////
// SCMatrixListSubblockIter

SCMatrixListSubblockIter::SCMatrixListSubblockIter(
    Access access,
    const Ref &list
    ):
  SCMatrixSubblockIter(access),
  list_(list)
{
}

void
SCMatrixListSubblockIter::begin()
{
  iter_ = list_->begin();
}

int
SCMatrixListSubblockIter::ready()
{
  return iter_ != list_->end();
}

void
SCMatrixListSubblockIter::next()
{
  iter_++;
}

SCMatrixBlock *
SCMatrixListSubblockIter::block()
{
  return iter_.block();
}

///////////////////////////////////////////////////////////////////////
// SCMatrixNullSubblockIter

SCMatrixNullSubblockIter::SCMatrixNullSubblockIter():
  SCMatrixSubblockIter(None)
{
}

SCMatrixNullSubblockIter::SCMatrixNullSubblockIter(Access access):
  SCMatrixSubblockIter(access)
{
}

void
SCMatrixNullSubblockIter::begin()
{
}

int
SCMatrixNullSubblockIter::ready()
{
  return 0;
}

void
SCMatrixNullSubblockIter::next()
{
}

SCMatrixBlock *
SCMatrixNullSubblockIter::block()
{
  return 0;
}

///////////////////////////////////////////////////////////////////////
// SCMatrixCompositeSubblockIter

SCMatrixCompositeSubblockIter::SCMatrixCompositeSubblockIter(
    Ref& i1,
    Ref& i2):
  SCMatrixSubblockIter(None)
{
  niters_ = 0;
  if (i1.nonnull()) { niters_++; }
  if (i2.nonnull()) { niters_++; }
  iters_ = new Ref[niters_];
  iiter_ = 0;
  if (i1.nonnull()) { iters_[iiter_] = i1; iiter_++; }
  if (i2.nonnull()) { iters_[iiter_] = i2; iiter_++; }

  if (niters_) access_ = iters_[0]->access();
  for (int i=0; iaccess() != access_) {
          ExEnv::errn() << "SCMatrixCompositeSubblockIter: access not compatible"
               << endl;
          abort();
        }
    }
}

SCMatrixCompositeSubblockIter::SCMatrixCompositeSubblockIter(
    Access access_,
    int niters):
  SCMatrixSubblockIter(access_)
{
  niters_ = niters;
  iters_ = new Ref[niters_];
}

SCMatrixCompositeSubblockIter::~SCMatrixCompositeSubblockIter()
{
  delete[] iters_;
}

void
SCMatrixCompositeSubblockIter::set_iter(int i,
                                        const Ref& iter)
{
  iters_[i] = iter;
  if (iters_[i]->access() != access_) {
      ExEnv::errn() << "SCMatrixCompositeSubblockIter: access not compatible"
           << endl;
      abort();
    }
}

void
SCMatrixCompositeSubblockIter::begin()
{
  if (niters_ == 0) return;
  iiter_ = 0;
  iters_[iiter_]->begin();
  while (!iters_[iiter_]->ready()) {
      if (iiter_ < niters_-1) {
          iiter_++;
          iters_[iiter_]->begin();
        }
      else break;
    }
}

int
SCMatrixCompositeSubblockIter::ready()
{
  return iters_[iiter_]->ready();
}

void
SCMatrixCompositeSubblockIter::next()
{
  iters_[iiter_]->next();
  while (!iters_[iiter_]->ready()) {
      if (iiter_ < niters_-1) {
          iiter_++;
          iters_[iiter_]->begin();
        }
      else break;
    }
}

SCMatrixBlock *
SCMatrixCompositeSubblockIter::block()
{
  return iters_[iiter_]->block();
}

///////////////////////////////////////////////////////////////////////
// SCMatrixJointSubblockIter

SCMatrixJointSubblockIter::SCMatrixJointSubblockIter(
    const Ref& i1,
    const Ref& i2,
    const Ref& i3,
    const Ref& i4,
    const Ref& i5):
  SCMatrixSubblockIter(None)
{
  niters_ = 0;
  if (i1.nonnull()) { niters_++; }
  if (i2.nonnull()) { niters_++; }
  if (i3.nonnull()) { niters_++; }
  if (i4.nonnull()) { niters_++; }
  if (i5.nonnull()) { niters_++; }
  iters_ = new Ref[niters_];
  int i = 0;
  if (i1.nonnull()) { iters_[i] = i1; i++; }
  if (i2.nonnull()) { iters_[i] = i2; i++; }
  if (i3.nonnull()) { iters_[i] = i3; i++; }
  if (i4.nonnull()) { iters_[i] = i4; i++; }
  if (i5.nonnull()) { iters_[i] = i5; i++; }
}

SCMatrixJointSubblockIter::~SCMatrixJointSubblockIter()
{
  delete[] iters_;
}

void
SCMatrixJointSubblockIter::begin()
{
  for (int i=0; ibegin();
    }
}

int
SCMatrixJointSubblockIter::ready()
{
  int nready = 0;
  for (int i=0; iready()?1:0);
    }

  if (nready == niters_)
    return 1;
  else if (!nready)
    return 0;

  ExEnv::errn() << "SCMatrixJointSubblockIter: incompatible iterators" << endl;
  abort();
  return 0;
}

void
SCMatrixJointSubblockIter::next()
{
  for (int i=0; inext();
    }
}

SCMatrixBlock *
SCMatrixJointSubblockIter::block()
{
  return block(0);
}

SCMatrixBlock *
SCMatrixJointSubblockIter::block(int b)
{
  return iters_[b]->block();
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/block.h���������������������������������������������������������������0000644�0013352�0000144�00000033065�10216466300�016677� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// block.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _math_scmat_block_h
#define _math_scmat_block_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

namespace sc {

class SCElementOp;
class SCElementOp2;
class SCElementOp3;

/** SCMatrixBlock is the base clase for all types of blocks
    that comprise matrices and vectors. */
class SCMatrixBlock: public SavableState {
  public:
    int blocki, blockj;
  public:
    SCMatrixBlock();
    SCMatrixBlock(StateIn&s);
    virtual ~SCMatrixBlock();
    void save_data_state(StateOut&s);

    /** Return of copy of this.  A runtime error will be generated
        for blocks that cannot do a deepcopy.  These routines are only used
        internally in the matrix library. */
    virtual SCMatrixBlock *deepcopy() const;

    /** Return a pointer to the block's data and the number of elements
        in the block.  Some blocks cannot provide this information and
        a runtime error will be generated if these members are called.
        These routines are only used internally in the matrix library. */
    virtual double *dat();
    virtual int ndat() const;

    // These routines are obsolete.
    virtual void process(SCElementOp*) = 0;
    virtual void process(SCElementOp2*, SCMatrixBlock*) = 0;
    virtual void process(SCElementOp3*, SCMatrixBlock*, SCMatrixBlock*) = 0;
};


class SCMatrixBlockListLink {
  private:
    void operator = (const SCMatrixBlockListLink&) {}  // disallowed
    SCMatrixBlock* _block;
    SCMatrixBlockListLink* _next;
  public:
    SCMatrixBlockListLink(SCMatrixBlock*, SCMatrixBlockListLink* = 0);
    ~SCMatrixBlockListLink();
    void block(SCMatrixBlock*);
    void next(SCMatrixBlockListLink* link) { _next = link; }
    SCMatrixBlock* block() { return _block; }
    SCMatrixBlockListLink* next() { return _next; }
};

class SCMatrixBlockListIter {
  private:
    SCMatrixBlockListLink* link;
  public:
    SCMatrixBlockListIter(): link(0) {}
    SCMatrixBlockListIter(SCMatrixBlockListLink*l): link(l) {}
    int operator !=(const SCMatrixBlockListIter p) const {
        return link != p.link;
      }
    void operator ++() { link = link->next(); }
    void operator ++(int) { link = link->next(); }
    SCMatrixBlock* block() const { return link->block(); }
};

class SCMatrixBlockList: public SavableState {
  private:
    SCMatrixBlockListLink* _begin;
  public:
    SCMatrixBlockList();
    SCMatrixBlockList(StateIn&);
    ~SCMatrixBlockList();
    void save_data_state(StateOut&);
    void insert(SCMatrixBlock*);
    void append(SCMatrixBlock*);
    SCMatrixBlockListIter begin() { return _begin; }
    SCMatrixBlockListIter end() { return 0; }
    SCMatrixBlockList *deepcopy();
};


/** The SCVectorSimpleBlock describes a piece of a
vector.  The following bit of code illustrates the data layout:
fill(double *vector, SCVectorSimpleBlock &b)
{
  int i,offset=0;
  for (i=b.istart; i>1) + b.jstart;
  for (int i=b.start; ii) offset += b.istart;
  else offset += i + b.jstart - b.jend;
  }
}
*/
class SCMatrixLTriSubBlock: public SCMatrixBlock {
  public:
    SCMatrixLTriSubBlock(int is,int ie,int js,int je,double*data);
    SCMatrixLTriSubBlock(StateIn&);
    // does not delete the data member
    virtual ~SCMatrixLTriSubBlock();
    // does not save the data member
    void save_data_state(StateOut&);
    int istart;
    int iend;
    int jstart;
    int jend;
    double* data;

    void process(SCElementOp*);
    void process(SCElementOp2*, SCMatrixBlock*);
    void process(SCElementOp3*, SCMatrixBlock*, SCMatrixBlock*);
};


/** The SCMatrixDiagBlock describes a diagonal piece of a
matrix.  The following bit of code illustrates the data layout:
fill(double **matrix, SCMatrixDiagBlock &b)
{
  int i,j,offset=0;
  for (i=b.istart,j=b.jstart; i block_;
    int ready_;
  public:
    SCMatrixSimpleSubblockIter(Access, const Ref &b);
    void begin();
    int ready();
    void next();
    SCMatrixBlock *block();
};

class SCMatrixListSubblockIter: public SCMatrixSubblockIter {
  protected:
    Ref list_;
    SCMatrixBlockListIter iter_;
  public:
    SCMatrixListSubblockIter(Access, const Ref &list);
    void begin();
    int ready();
    void next();
    SCMatrixBlock *block();
};

class SCMatrixNullSubblockIter: public SCMatrixSubblockIter {
  public:
    SCMatrixNullSubblockIter();
    SCMatrixNullSubblockIter(Access);
    void begin();
    int ready();
    void next();
    SCMatrixBlock *block();
};

class SCMatrixCompositeSubblockIter: public SCMatrixSubblockIter {
  protected:
    int niters_;
    Ref *iters_;
    int iiter_;
  public:
    SCMatrixCompositeSubblockIter(Access, int niter);
    SCMatrixCompositeSubblockIter(Ref&,
                                  Ref&);
    ~SCMatrixCompositeSubblockIter();
    void set_iter(int i, const Ref &);
    void begin();
    int ready();
    void next();
    SCMatrixBlock *block();
    int current_block() const { return iiter_; }
};


class SCMatrixJointSubblockIter: public SCMatrixSubblockIter {
  protected:
    int niters_;
    Ref *iters_;
  public:
    SCMatrixJointSubblockIter(const Ref&,
                              const Ref&,
                              const Ref& = 0,
                              const Ref& = 0,
                              const Ref& = 0);
    ~SCMatrixJointSubblockIter();
    void begin();
    int ready();
    void next();
    SCMatrixBlock *block();
    SCMatrixBlock *block(int i);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/blocked.cc������������������������������������������������������������0000644�0013352�0000144�00000011331�07452522326�017347� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// blocked.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

/////////////////////////////////////////////////////////////////////////////
// BlockedSCMatrixKit member functions

static ClassDesc BlockedSCMatrixKit_cd(
  typeid(BlockedSCMatrixKit),"BlockedSCMatrixKit",1,"public SCMatrixKit",
  0, create, 0);

BlockedSCMatrixKit::BlockedSCMatrixKit(const Ref&subkit):
  subkit_(subkit)
{
}

BlockedSCMatrixKit::BlockedSCMatrixKit(const Ref& keyval):
  SCMatrixKit(keyval)
{
  subkit_ << keyval->describedclassvalue("subkit");
}

BlockedSCMatrixKit::~BlockedSCMatrixKit()
{
}

SCMatrix*
BlockedSCMatrixKit::matrix(const RefSCDimension&d1, const RefSCDimension&d2)
{
  int i;
  for (i=0; iblocks()->nblock(); i++) {
      if (d1->blocks()->subdim(i).null()) {
          ExEnv::errn() << indent
               << "BlockedSCMatrixKit: given a dim without subdim info"
               << endl;
          abort();
        }
    }
  for (i=0; iblocks()->nblock(); i++) {
      if (d2->blocks()->subdim(i).null()) {
          ExEnv::errn() << indent
               << "BlockedSCMatrixKit: given a dim without subdim info"
               << endl;
          abort();
        }
    }
  return new BlockedSCMatrix(d1,d2,this);
}

SymmSCMatrix*
BlockedSCMatrixKit::symmmatrix(const RefSCDimension&d)
{
  for (int i=0; iblocks()->nblock(); i++) {
      if (d->blocks()->subdim(i).null()) {
          ExEnv::errn() << indent
               << "BlockedSCMatrixKit: given a dim without subdim info"
               << endl;
          abort();
        }
    }
  return new BlockedSymmSCMatrix(d,this);
}

DiagSCMatrix*
BlockedSCMatrixKit::diagmatrix(const RefSCDimension&d)
{
  for (int i=0; iblocks()->nblock(); i++) {
      if (d->blocks()->subdim(i).null()) {
          ExEnv::errn() << indent
               << "BlockedSCMatrixKit: given a dim without subdim info"
               << endl;
          abort();
        }
    }
  return new BlockedDiagSCMatrix(d,this);
}

SCVector*
BlockedSCMatrixKit::vector(const RefSCDimension&d)
{
  for (int i=0; iblocks()->nblock(); i++) {
      if (d->blocks()->subdim(i).null()) {
          ExEnv::errn() << indent
               << "BlockedSCMatrixKit: given a dim without subdim info"
               << endl;
          abort();
        }
    }
  return new BlockedSCVector(d,this);
}

/////////////////////////////////////////////////////////////////////////////

static ClassDesc BlockedSCElementOp_cd(
  typeid(BlockedSCElementOp),"BlockedSCElementOp",1,"public SCElementOp",
  0, 0, 0);

BlockedSCElementOp::BlockedSCElementOp()
{
  current_block_=0;
}

void
BlockedSCElementOp::working_on(int b)
{
  current_block_ = b;
}

int
BlockedSCElementOp::current_block() const
{
  return current_block_;
}

static ClassDesc BlockedSCElementOp2_cd(
  typeid(BlockedSCElementOp2),"BlockedSCElementOp2",1,"public SCElementOp2",
  0, 0, 0);

BlockedSCElementOp2::BlockedSCElementOp2()
{
  current_block_=0;
}

void
BlockedSCElementOp2::working_on(int b)
{
  current_block_ = b;
}

int
BlockedSCElementOp2::current_block() const
{
  return current_block_;
}

static ClassDesc BlockedSCElementOp3_cd(
  typeid(BlockedSCElementOp3),"BlockedSCElementOp3",1,"public SCElementOp3",
  0, 0, 0);

BlockedSCElementOp3::BlockedSCElementOp3()
{
  current_block_=0;
}

void
BlockedSCElementOp3::working_on(int b)
{
  current_block_ = b;
}

int
BlockedSCElementOp3::current_block() const
{
  return current_block_;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/blocked.h�������������������������������������������������������������0000644�0013352�0000144�00000024552�07452522326�017222� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// blocked.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma interface
#endif

#ifndef _math_scmat_blocked_h
#define _math_scmat_blocked_h

#include 
#include 
#include 
#include 

namespace sc {

class BlockedSCMatrixKit;
class BlockedSCVector;
class BlockedSCMatrix;
class BlockedSymmSCMatrix;
class BlockedDiagSCMatrix;

class BlockedSCMatrixKit: public SCMatrixKit {
  private:
    Ref subkit_;
  public:
    BlockedSCMatrixKit(const Ref& subkit);
    BlockedSCMatrixKit(const Ref&);
    ~BlockedSCMatrixKit();
    SCMatrix* matrix(const RefSCDimension&,const RefSCDimension&);
    SymmSCMatrix* symmmatrix(const RefSCDimension&);
    DiagSCMatrix* diagmatrix(const RefSCDimension&);
    SCVector* vector(const RefSCDimension&);

    Ref subkit() { return subkit_; }
};


class BlockedSCVector: public SCVector {
    friend class BlockedSCMatrix;
    friend class BlockedSymmSCMatrix;
    friend class BlockedDiagSCMatrix;
  private:
    Ref subkit;
    RefSCVector *vecs_;

    void resize(SCDimension*);

  public:
    BlockedSCVector(const RefSCDimension&, BlockedSCMatrixKit*);
    ~BlockedSCVector();

    // Save and restore this in an implementation independent way.
    void save(StateOut&);
    void restore(StateIn&);

    void assign_val(double);
    void assign_v(SCVector*);
    void assign_p(const double*);

    double get_element(int) const;
    void set_element(int,double);
    void accumulate_element(int,double);

    void accumulate_product_rv(SCMatrix*,SCVector*);
    void accumulate_product_sv(SymmSCMatrix*,SCVector*);

    void accumulate(const SCVector*);
    void accumulate(const SCMatrix*);
    double scalar_product(SCVector*);

    void element_op(const Ref&);
    void element_op(const Ref&,
                    SCVector*);
    void element_op(const Ref&,
                    SCVector*,SCVector*);
    void vprint(const char* title=0,
                std::ostream& out=ExEnv::out0(), int =10) const;

    // BlockedSCVector specific functions
    RefSCDimension dim() const { return d; }
    RefSCDimension dim(int) const;
    int nblocks() const;
    RefSCVector block(int);

    Ref local_blocks(SCMatrixSubblockIter::Access);
    Ref all_blocks(SCMatrixSubblockIter::Access);
};

class BlockedSCMatrix: public SCMatrix {
    friend class BlockedSymmSCMatrix;
    friend class BlockedDiagSCMatrix;
    friend class BlockedSCVector;
  private:
    Ref subkit;
    RefSCMatrix *mats_;
    int nblocks_;
    
    void resize(SCDimension*, SCDimension*);

  public:
    BlockedSCMatrix(const RefSCDimension&, const RefSCDimension&,
                    BlockedSCMatrixKit*);
    ~BlockedSCMatrix();

    // Save and restore this in an implementation independent way.
    void save(StateOut&);
    void restore(StateIn&);

    void assign_val(double);
    double get_element(int,int) const;
    void set_element(int,int,double);
    void accumulate_element(int,int,double);

    SCMatrix * get_subblock(int,int,int,int);
    void assign_subblock(SCMatrix*, int,int,int,int,int=0,int=0);
    void accumulate_subblock(SCMatrix*, int,int,int,int,int=0,int=0);

    SCVector * get_row(int i);
    SCVector * get_column(int i);
    void assign_row(SCVector *v, int i);
    void assign_column(SCVector *v, int i);
    void accumulate_row(SCVector *v, int i);
    void accumulate_column(SCVector *v, int i);

    void accumulate_outer_product(SCVector*,SCVector*);
    void accumulate_product_rr(SCMatrix*,SCMatrix*);
    void accumulate_product_rs(SCMatrix*,SymmSCMatrix*);
    void accumulate_product_rd(SCMatrix*,DiagSCMatrix*);
    void accumulate(const SCMatrix*);
    void accumulate(const SymmSCMatrix*);
    void accumulate(const DiagSCMatrix*);
    void accumulate(const SCVector*);

    void transpose_this();
    double invert_this();
    void svd_this(SCMatrix *U, DiagSCMatrix *sigma, SCMatrix *V);
    double solve_this(SCVector*);
    double determ_this();
    double trace();
    void gen_invert_this();
    void schmidt_orthog(SymmSCMatrix*,int);
    int schmidt_orthog_tol(SymmSCMatrix*, double tol, double *res=0);

    void element_op(const Ref&);
    void element_op(const Ref&,
                    SCMatrix*);
    void element_op(const Ref&,
                    SCMatrix*,SCMatrix*);

    void vprint(const char* title=0,
                std::ostream& out=ExEnv::out0(), int =10) const;

    // BlockedSCMatrix specific functions
    RefSCDimension rowdim() const { return d1; }
    RefSCDimension coldim() const { return d2; }
    RefSCDimension rowdim(int) const;
    RefSCDimension coldim(int) const;
    int nblocks() const;
    RefSCMatrix block(int);

    Ref local_blocks(SCMatrixSubblockIter::Access);
    Ref all_blocks(SCMatrixSubblockIter::Access);
};

class BlockedSymmSCMatrix: public SymmSCMatrix {
    friend class BlockedSCMatrix;
    friend class BlockedDiagSCMatrix;
    friend class BlockedSCVector;
  private:
    Ref subkit;
    RefSymmSCMatrix *mats_;

    void resize(SCDimension*);

  public:
    BlockedSymmSCMatrix(const RefSCDimension&,BlockedSCMatrixKit*);
    ~BlockedSymmSCMatrix();

    // Save and restore this in an implementation independent way.
    void save(StateOut&);
    void restore(StateIn&);

    double get_element(int,int) const;
    void set_element(int,int,double);
    void accumulate_element(int,int,double);
    void scale(double);
    void assign_val(double);
    void assign_s(SymmSCMatrix*m);

    SCMatrix * get_subblock(int,int,int,int);
    SymmSCMatrix * get_subblock(int,int);
    void assign_subblock(SCMatrix*, int,int,int,int);
    void assign_subblock(SymmSCMatrix*, int,int);
    void accumulate_subblock(SCMatrix*, int,int,int,int);
    void accumulate_subblock(SymmSCMatrix*, int,int);
    SCVector * get_row(int i);
    void assign_row(SCVector *v, int i);
    void accumulate_row(SCVector *v, int i);

    double invert_this();
    double determ_this();
    double trace();
    double solve_this(SCVector*);
    void gen_invert_this();

    double scalar_product(SCVector*);
    void diagonalize(DiagSCMatrix*,SCMatrix*);

    void accumulate(const SymmSCMatrix*);
    void accumulate_symmetric_outer_product(SCVector*);
    void accumulate_symmetric_product(SCMatrix*);
    void accumulate_symmetric_sum(SCMatrix*);
    void accumulate_transform(SCMatrix*,SymmSCMatrix*,
                              SCMatrix::Transform = SCMatrix::NormalTransform);
    void accumulate_transform(SCMatrix*,DiagSCMatrix*,
                              SCMatrix::Transform = SCMatrix::NormalTransform);
    void accumulate_transform(SymmSCMatrix*,SymmSCMatrix*);

    void convert_accumulate(SymmSCMatrix*a);

    void element_op(const Ref&);
    void element_op(const Ref&,
                    SymmSCMatrix*);
    void element_op(const Ref&,
                    SymmSCMatrix*,SymmSCMatrix*);

    void vprint(const char* title=0,
                std::ostream& out=ExEnv::out0(), int =10) const;

    // BlockedSymmSCMatrix specific functions
    RefSCDimension dim() const { return d; }
    RefSCDimension dim(int) const;
    int nblocks() const;
    RefSymmSCMatrix block(int);

    Ref local_blocks(SCMatrixSubblockIter::Access);
    Ref all_blocks(SCMatrixSubblockIter::Access);
};

class BlockedDiagSCMatrix: public DiagSCMatrix {
    friend class BlockedSCMatrix;
    friend class BlockedSymmSCMatrix;
    friend class BlockedSCVector;
  private:
    Ref subkit;
    RefDiagSCMatrix *mats_;

    void resize(SCDimension*);

  public:
    BlockedDiagSCMatrix(const RefSCDimension&,BlockedSCMatrixKit*);
    ~BlockedDiagSCMatrix();

    // Save and restore this in an implementation independent way.
    void save(StateOut&);
    void restore(StateIn&);

    double get_element(int) const;
    void set_element(int,double);
    void accumulate_element(int,double);
    void accumulate(const DiagSCMatrix*);

    double invert_this();
    double determ_this();
    double trace();
    void gen_invert_this();

    void element_op(const Ref&);
    void element_op(const Ref&,
                    DiagSCMatrix*);
    void element_op(const Ref&,
                    DiagSCMatrix*,DiagSCMatrix*);
    void vprint(const char* title=0,
                std::ostream& out=ExEnv::out0(), int =10) const;

    // BlockedDiagSCMatrix specific functions
    RefSCDimension dim() const { return d; }
    RefSCDimension dim(int) const;
    int nblocks() const;
    RefDiagSCMatrix block(int);

    Ref local_blocks(SCMatrixSubblockIter::Access);
    Ref all_blocks(SCMatrixSubblockIter::Access);
};

class BlockedSCElementOp : public SCElementOp {
  private:
    int current_block_;
    
  public:
    BlockedSCElementOp();
    void working_on(int);
    int current_block() const;
};

class BlockedSCElementOp2 : public SCElementOp2 {
  private:
    int current_block_;
    
  public:
    BlockedSCElementOp2();
    void working_on(int);
    int current_block() const;
};

class BlockedSCElementOp3 : public SCElementOp3 {
  private:
    int current_block_;
    
  public:
    BlockedSCElementOp3();
    void working_on(int);
    int current_block() const;
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/blockeddiag.cc��������������������������������������������������������0000644�0013352�0000144�00000021104�07452522326�020173� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// blockeddiag.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

/////////////////////////////////////////////////////////////////////////////
// BlockedDiagSCMatrix member functions

static ClassDesc BlockedDiagSCMatrix_cd(
  typeid(BlockedDiagSCMatrix),"BlockedDiagSCMatrix",1,"public DiagSCMatrix",
  0, 0, 0);

void
BlockedDiagSCMatrix::resize(SCDimension *a)
{
  if (mats_) {
    delete[] mats_;
    mats_=0;
  }

  d = a;

  mats_ = new RefDiagSCMatrix[d->blocks()->nblock()];
  for (int i=0; i < d->blocks()->nblock(); i++)
    if (d->blocks()->size(i))
      mats_[i] = subkit->diagmatrix(d->blocks()->subdim(i));
}

BlockedDiagSCMatrix::BlockedDiagSCMatrix(const RefSCDimension&a,
                                         BlockedSCMatrixKit*k):
  DiagSCMatrix(a,k),
  subkit(k->subkit()),
  mats_(0)
{
  resize(a);
}

BlockedDiagSCMatrix::~BlockedDiagSCMatrix()
{
  if (mats_) {
    delete[] mats_;
    mats_=0;
  }
}

double
BlockedDiagSCMatrix::get_element(int i) const
{
  int bi, bo;
  d->blocks()->elem_to_block(i,bi,bo);
  return mats_[bi]->get_element(bo);
}

void
BlockedDiagSCMatrix::set_element(int i,double a)
{
  int bi, bo;
  d->blocks()->elem_to_block(i,bi,bo);
  mats_[bi]->set_element(bo,a);
}

void
BlockedDiagSCMatrix::accumulate_element(int i,double a)
{
  int bi, bo;
  d->blocks()->elem_to_block(i,bi,bo);
  mats_[bi]->accumulate_element(bo,a);
}

void
BlockedDiagSCMatrix::accumulate(const DiagSCMatrix*a)
{
  // make sure that the argument is of the correct type
  const BlockedDiagSCMatrix* la = require_dynamic_cast(a,
                               "BlockedDiagSCMatrix::accumulate");

  // make sure that the dimensions match
  if (!dim()->equiv(la->dim())) {
    ExEnv::errn() << indent << "BlockedDiagSCMatrix:: accumulate(SCMatrix*a): "
         << "dimensions don't match\n";
    abort();
  }

  for (int i=0; i < d->blocks()->nblock(); i++)
    if (mats_[i].nonnull())
      mats_[i]->accumulate(la->mats_[i].pointer());
}

double
BlockedDiagSCMatrix::invert_this()
{
  double det = 1.0;

  for (int i=0; i < d->blocks()->nblock(); i++)
    if (mats_[i].nonnull())
      det *= mats_[i]->invert_this();
  
  return det;
}

double
BlockedDiagSCMatrix::determ_this()
{
  double det = 1.0;

  for (int i=0; i < d->blocks()->nblock(); i++)
    if (mats_[i].nonnull())
      det *= mats_[i]->determ_this();
  
  return det;
}

double
BlockedDiagSCMatrix::trace()
{
  double det = 0;

  for (int i=0; i < d->blocks()->nblock(); i++)
    if (mats_[i].nonnull())
      det += mats_[i]->trace();
  
  return det;
}

void
BlockedDiagSCMatrix::gen_invert_this()
{
  for (int i=0; i < d->blocks()->nblock(); i++)
    if (mats_[i].nonnull())
      mats_[i]->gen_invert_this();
}

void
BlockedDiagSCMatrix::element_op(const Ref& op)
{
  BlockedSCElementOp *bop = dynamic_cast(op.pointer());

  int nb = d->blocks()->nblock();
  
  op->defer_collect(1);
  for (int i=0; i < nb; i++) {
    if (bop)
      bop->working_on(i);
    if (mats_[i].nonnull())
      mats_[i]->element_op(op);
  }
  op->defer_collect(0);
  if (op->has_collect()) op->collect(messagegrp());
}

void
BlockedDiagSCMatrix::element_op(const Ref& op,
                              DiagSCMatrix* m)
{
  BlockedDiagSCMatrix *lm = require_dynamic_cast(m,
                                    "BlockedDiagSCMatrix::element_op");
  if (!dim()->equiv(lm->dim())) {
    ExEnv::errn() << indent << "BlockedDiagSCMatrix: bad element_op\n";
    abort();
  }

  BlockedSCElementOp2 *bop = dynamic_cast(op.pointer());

  int nb = d->blocks()->nblock();
  
  op->defer_collect(1);
  for (int i=0; i < nb; i++) {
    if (bop)
      bop->working_on(i);
    if (mats_[i].nonnull())
      mats_[i]->element_op(op,lm->mats_[i].pointer());
  }
  op->defer_collect(0);
  if (op->has_collect()) op->collect(messagegrp());
}

void
BlockedDiagSCMatrix::element_op(const Ref& op,
                              DiagSCMatrix* m,DiagSCMatrix* n)
{
  BlockedDiagSCMatrix *lm = require_dynamic_cast(m,
                                      "BlockedDiagSCMatrix::element_op");
  BlockedDiagSCMatrix *ln = require_dynamic_cast(n,
                                      "BlockedDiagSCMatrix::element_op");

  if (!dim()->equiv(lm->dim()) || !dim()->equiv(ln->dim())) {
    ExEnv::errn() << indent << "BlockedDiagSCMatrix: bad element_op\n";
    abort();
  }

  BlockedSCElementOp3 *bop = dynamic_cast(op.pointer());

  int nb = d->blocks()->nblock();
  
  op->defer_collect(1);
  for (int i=0; i < nb; i++) {
    if (bop)
      bop->working_on(i);
    if (mats_[i].nonnull())
      mats_[i]->element_op(op,lm->mats_[i].pointer(),ln->mats_[i].pointer());
  }
  op->defer_collect(0);
  if (op->has_collect()) op->collect(messagegrp());
}

void
BlockedDiagSCMatrix::vprint(const char *title, ostream& os, int prec) const
{
  int len = (title) ? strlen(title) : 0;
  char *newtitle = new char[len + 80];

  for (int i=0; i < d->blocks()->nblock(); i++) {
    if (mats_[i].null())
      continue;
    
    sprintf(newtitle,"%s:  block %d",title,i+1);
    mats_[i]->print(newtitle, os, prec);
  }

  delete[] newtitle;
}

RefSCDimension
BlockedDiagSCMatrix::dim(int i) const
{
  return d->blocks()->subdim(i);
}

int
BlockedDiagSCMatrix::nblocks() const
{
  return d->blocks()->nblock();
}

RefDiagSCMatrix
BlockedDiagSCMatrix::block(int i)
{
  return mats_[i];
}

Ref
BlockedDiagSCMatrix::local_blocks(SCMatrixSubblockIter::Access access)
{
  Ref iter
      = new SCMatrixCompositeSubblockIter(access,nblocks());
  for (int i=0; iset_iter(i, new SCMatrixNullSubblockIter(access));
      else
          iter->set_iter(i, block(i)->local_blocks(access));
    }
  Ref ret = iter.pointer();
  return ret;
}

Ref
BlockedDiagSCMatrix::all_blocks(SCMatrixSubblockIter::Access access)
{
  Ref iter
      = new SCMatrixCompositeSubblockIter(access,nblocks());
  for (int i=0; iset_iter(i, new SCMatrixNullSubblockIter(access));
      else
          iter->set_iter(i, block(i)->all_blocks(access));
    }
  Ref ret = iter.pointer();
  return ret;
}

void
BlockedDiagSCMatrix::save(StateOut&s)
{
  int ndim = n();
  s.put(ndim);
  int has_subblocks = 1;
  s.put(has_subblocks);
  s.put(nblocks());
  for (int i=0; i
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

#include 
#include 
#include 
#include 
#include 
#include 

#include 
#include 

using namespace std;
using namespace sc;

/////////////////////////////////////////////////////////////////////////////
// BlockedSCMatrix member functions

static ClassDesc BlockedSCMatrix_cd(
  typeid(BlockedSCMatrix),"BlockedSCMatrix",1,"public SCMatrix",
  0, 0, 0);

void
BlockedSCMatrix::resize(SCDimension *a, SCDimension *b)
{
  if (mats_) {
    delete[] mats_;
    mats_=0;
  }
  
  d1 = a;
  d2 = b;
  
  if (!a || !b || !a->blocks()->nblock() || !b->blocks()->nblock())
    return;

  if (a->blocks()->nblock() > 1 && b->blocks()->nblock() == 1) {
    nblocks_ = d1->blocks()->nblock();
    mats_ = new RefSCMatrix[d1->blocks()->nblock()];
    for (int i=0; i < d1->blocks()->nblock(); i++)
      if (d1->blocks()->size(i) && d2->blocks()->size(0))
        mats_[i] = subkit->matrix(d1->blocks()->subdim(i),
                                  d2->blocks()->subdim(0));

  } else if (a->blocks()->nblock() == 1 && b->blocks()->nblock() > 1) {
    nblocks_ = d2->blocks()->nblock();
    mats_ = new RefSCMatrix[d2->blocks()->nblock()];
    for (int i=0; i < d2->blocks()->nblock(); i++)
      if (d2->blocks()->size(i) && d1->blocks()->size(0))
        mats_[i] = subkit->matrix(d1->blocks()->subdim(0),
                                  d2->blocks()->subdim(i));

  } else if (a->blocks()->nblock() == b->blocks()->nblock()) {
    nblocks_ = d2->blocks()->nblock();
    mats_ = new RefSCMatrix[d1->blocks()->nblock()];
    for (int i=0; i < d1->blocks()->nblock(); i++)
      if (d2->blocks()->size(i) && d1->blocks()->size(i))
        mats_[i] = subkit->matrix(d1->blocks()->subdim(i),
                                  d2->blocks()->subdim(i));

  } else {
    ExEnv::errn() << indent << "BlockedSCMatrix::resize: wrong number of blocks\n";
    abort();
  }

}

BlockedSCMatrix::BlockedSCMatrix(const RefSCDimension&a,
                                 const RefSCDimension&b,
                                 BlockedSCMatrixKit*k):
  SCMatrix(a,b,k),
  subkit(k->subkit()),
  mats_(0), nblocks_(0)
{
  resize(a,b);
}

BlockedSCMatrix::~BlockedSCMatrix()
{
  if (mats_) {
    delete[] mats_;
    mats_=0;
  }
  nblocks_=0;
}

void
BlockedSCMatrix::assign_val(double v)
{
  for (int i=0; i < nblocks_; i++)
    if (mats_[i].nonnull())
      mats_[i]->assign(v);
}

double
BlockedSCMatrix::get_element(int i,int j) const
{
  int block_i, block_j;
  int elem_i, elem_j;

  d1->blocks()->elem_to_block(i,block_i,elem_i);
  d2->blocks()->elem_to_block(j,block_j,elem_j);

  if (d1->blocks()->nblock() == 1 && d2->blocks()->nblock() > 1) {
    return mats_[block_j]->get_element(elem_i,elem_j);

  } else if (d1->blocks()->nblock() > 1 && d2->blocks()->nblock() == 1) {
    return mats_[block_i]->get_element(elem_i,elem_j);
  } else if (d1->blocks()->nblock() == d2->blocks()->nblock()
             && block_i == block_j) {
    return mats_[block_i]->get_element(elem_i,elem_j);
  } else {
    return 0;
  }
}

void
BlockedSCMatrix::set_element(int i,int j,double a)
{
  int block_i, block_j;
  int elem_i, elem_j;

  d1->blocks()->elem_to_block(i,block_i,elem_i);
  d2->blocks()->elem_to_block(j,block_j,elem_j);
  
  if (d1->blocks()->nblock() == 1 && d2->blocks()->nblock() > 1) {
    mats_[block_j]->set_element(elem_i,elem_j,a);

  } else if (d1->blocks()->nblock() > 1 && d2->blocks()->nblock() == 1) {
    mats_[block_i]->set_element(elem_i,elem_j,a);
  } else if (d1->blocks()->nblock() == d2->blocks()->nblock()
             && block_i == block_j) {
    mats_[block_i]->set_element(elem_i,elem_j,a);
  }
}

void
BlockedSCMatrix::accumulate_element(int i,int j,double a)
{
  int block_i, block_j;
  int elem_i, elem_j;

  d1->blocks()->elem_to_block(i,block_i,elem_i);
  d2->blocks()->elem_to_block(j,block_j,elem_j);
  
  if (d1->blocks()->nblock() == 1 && d2->blocks()->nblock() > 1) {
    mats_[block_j]->accumulate_element(elem_i,elem_j,a);

  } else if (d1->blocks()->nblock() > 1 && d2->blocks()->nblock() == 1) {
    mats_[block_i]->accumulate_element(elem_i,elem_j,a);
  }
  else if (d1->blocks()->nblock() == d2->blocks()->nblock()
           && block_i == block_j) {
    mats_[block_i]->accumulate_element(elem_i,elem_j,a);
  }
}

SCMatrix *
BlockedSCMatrix::get_subblock(int br, int er, int bc, int ec)
{
  ExEnv::errn() << indent << "BlockedSCMatrix::get_subblock: cannot get subblock\n";
  abort();
  return 0;
}

void
BlockedSCMatrix::assign_subblock(SCMatrix*sb, int br, int er, int bc, int ec,
                               int source_br, int source_bc)
{
  ExEnv::errn() << indent
       << "BlockedSCMatrix::assign_subblock: cannot assign subblock\n";
  abort();
}

void
BlockedSCMatrix::accumulate_subblock(SCMatrix*sb,
                                     int br, int er, int bc, int ec,
                                     int source_br, int source_bc)
{
  ExEnv::errn() << indent << "BlockedSCMatrix::accumulate_subblock:"
       << " cannot accumulate subblock\n";
  abort();
}

SCVector *
BlockedSCMatrix::get_row(int i)
{
  ExEnv::errn() << indent << "BlockedSCMatrix::get_row: cannot get row\n";
  abort();

  return 0;
}

void
BlockedSCMatrix::assign_row(SCVector *v, int i)
{
  ExEnv::errn() << indent << "BlockedSCMatrix::assign_row: cannot assign row\n";
  abort();
}

void
BlockedSCMatrix::accumulate_row(SCVector *v, int i)
{
  ExEnv::errn() << indent << "BlockedSCMatrix::accumulate_row: cannot accumulate row\n";
  abort();
}

SCVector *
BlockedSCMatrix::get_column(int i)
{
  ExEnv::errn() << indent << "BlockedSCMatrix::get_column: cannot get column\n";
  abort();

  return 0;
}

void
BlockedSCMatrix::assign_column(SCVector *v, int i)
{
  ExEnv::errn() << indent << "BlockedSCMatrix::assign_column: cannot assign column\n";
  abort();
}

void
BlockedSCMatrix::accumulate_column(SCVector *v, int i)
{
  ExEnv::errn() << indent
       << "BlockedSCMatrix::accumulate_column: cannot accumulate column\n";
  abort();
}

// does the outer product a x b.  this must have rowdim() == a->dim() and
// coldim() == b->dim()
void
BlockedSCMatrix::accumulate_outer_product(SCVector*a,SCVector*b)
{
  const char* name = "BlockedSCMatrix::accumulate_outer_product";
  // make sure that the arguments are of the correct type
  BlockedSCVector* la = require_dynamic_cast(a,name);
  BlockedSCVector* lb = require_dynamic_cast(b,name);

  // make sure that the dimensions match
  if (!rowdim()->equiv(la->dim()) || !coldim()->equiv(lb->dim())) {
    ExEnv::errn() << indent
         << "BlockedSCMatrix::accumulate_outer_product(SCVector*,SCVector*): "
         << "dimensions don't match\n";
    abort();
  }

  for (int i=0; i < d1->blocks()->nblock(); i++)
    if (mats_[i].nonnull())
      mats_[i]->accumulate_outer_product(la->vecs_[i], lb->vecs_[i]);
}

void
BlockedSCMatrix::accumulate_product_rr(SCMatrix*a,SCMatrix*b)
{
  int i, zero = 0;

  const char* name = "BlockedSCMatrix::accumulate_product";
  // make sure that the arguments are of the correct type
  BlockedSCMatrix* la = require_dynamic_cast(a,name);
  BlockedSCMatrix* lb = require_dynamic_cast(b,name);

  // make sure that the dimensions match
  if (!rowdim()->equiv(la->rowdim()) || !coldim()->equiv(lb->coldim()) ||
      !la->coldim()->equiv(lb->rowdim())) {
    ExEnv::errn() << indent
         << "BlockedSCMatrix::accumulate_product_rr(SCMatrix*a,SCMatrix*b): "
         << "dimensions don't match\n";
    abort();
  }

  // find out the number of blocks we need to process.
  int mxnb = (nblocks_ > la->nblocks_) ? nblocks_ : la->nblocks_;
  
  int nrba = la->d1->blocks()->nblock();
  int ncba = la->d2->blocks()->nblock();
  int nrbb = lb->d1->blocks()->nblock();
  int ncbb = lb->d2->blocks()->nblock();
  
  int &mi = (nrba==1 && ncba > 1 && nrbb > 1 && ncbb==1) ? zero : i;
  int &ai = (nrba==1 && ncba==1) ? zero : i;
  int &bi = (nrbb==1 && ncbb==1) ? zero : i;

  for (i=0; i < mxnb; i++) {
    if (mats_[mi].null() || la->mats_[ai].null() || lb->mats_[bi].null())
      continue;
    mats_[mi]->accumulate_product(la->mats_[ai], lb->mats_[bi]);
  }
}

void
BlockedSCMatrix::accumulate_product_rs(SCMatrix*a,SymmSCMatrix*b)
{
  int i, zero=0;
  
  const char* name = "BlockedSCMatrix::accumulate_product";
  // make sure that the arguments are of the correct type
  BlockedSCMatrix* la = require_dynamic_cast(a,name);
  BlockedSymmSCMatrix* lb = require_dynamic_cast(b,name);

  // make sure that the dimensions match
  if (!rowdim()->equiv(la->rowdim()) || !coldim()->equiv(lb->dim()) ||
      !la->coldim()->equiv(lb->dim())) {
    ExEnv::errn() << indent
         << "BlockedSCMatrix::accumulate_product_rs(SCMatrix*a,SymmSCMatrix*b): "
         << "dimensions don't match\n";
    abort();
  }

  int &bi = (lb->d->blocks()->nblock()==1) ? zero : i;
  
  for (i=0; i < nblocks_; i++) {
    if (mats_[i].null() || la->mats_[i].null() || lb->mats_[bi].null())
      continue;
    mats_[i]->accumulate_product(la->mats_[i], lb->mats_[bi]);
  }
}


void
BlockedSCMatrix::accumulate_product_rd(SCMatrix*a,DiagSCMatrix*b)
{
  int i, zero=0;
  
  const char* name = "BlockedSCMatrix::accumulate_product";
  // make sure that the arguments are of the correct type
  BlockedSCMatrix* la = require_dynamic_cast(a,name);
  BlockedDiagSCMatrix* lb = require_dynamic_cast(b,name);

  // make sure that the dimensions match
  if (!rowdim()->equiv(la->rowdim()) || !coldim()->equiv(lb->dim()) ||
      !la->coldim()->equiv(lb->dim())) {
    ExEnv::errn() << indent
         << "BlockedSCMatrix::accumulate_product_rd(SCMatrix*a,DiagSCMatrix*b): "
         << "dimensions don't match\n";
    abort();
  }

  int &bi = (lb->d->blocks()->nblock()==1) ? zero : i;
  
  for (i=0; i < nblocks_; i++) {
    if (mats_[i].null() || la->mats_[i].null() || lb->mats_[bi].null())
      continue;
    mats_[i]->accumulate_product(la->mats_[i], lb->mats_[bi]);
  }
}

void
BlockedSCMatrix::accumulate(const SCMatrix*a)
{
  // make sure that the arguments is of the correct type
  const BlockedSCMatrix* la
    = require_dynamic_cast(a,"BlockedSCMatrix::accumulate");

  // make sure that the dimensions match
  if (!rowdim()->equiv(la->rowdim()) || !coldim()->equiv(la->coldim())) {
    ExEnv::errn() << indent << "BlockedSCMatrix::accumulate(SCMatrix*a): "
         << "dimensions don't match\n";
    abort();
  }

  for (int i=0; i < nblocks_; i++)
    if (mats_[i].nonnull())
      mats_[i]->accumulate(la->mats_[i]);
}

void
BlockedSCMatrix::accumulate(const SymmSCMatrix*a)
{
  // make sure that the arguments is of the correct type
  const BlockedSymmSCMatrix* la
    = require_dynamic_cast(a,"BlockedSCMatrix::accumulate");

  // make sure that the dimensions match
  if (!rowdim()->equiv(la->dim()) || !coldim()->equiv(la->dim())) {
    ExEnv::errn() << indent << "BlockedSCMatrix::accumulate(SymmSCMatrix*a): "
         << "dimensions don't match\n";
    abort();
  }

  for (int i=0; i < nblocks_; i++)
    if (mats_[i].nonnull())
      mats_[i]->accumulate(la->mats_[i]);
}

void
BlockedSCMatrix::accumulate(const DiagSCMatrix*a)
{
  // make sure that the arguments is of the correct type
  const BlockedDiagSCMatrix* la
    = require_dynamic_cast(a,"BlockedSCMatrix::accumulate");

  // make sure that the dimensions match
  if (!rowdim()->equiv(la->dim()) || !coldim()->equiv(la->dim())) {
    ExEnv::errn() << indent << "BlockedSCMatrix::accumulate(DiagSCMatrix*a): "
         << "dimensions don't match\n";
    abort();
  }

  for (int i=0; i < nblocks_; i++)
    if (mats_[i].nonnull())
      mats_[i]->accumulate(la->mats_[i]);
}

void
BlockedSCMatrix::accumulate(const SCVector*a)
{
  // make sure that the arguments is of the correct type
  const BlockedSCVector* la
    = require_dynamic_cast(a,"BlockedSCVector::accumulate");

  // make sure that the dimensions match
  if (!((rowdim()->equiv(la->dim()) && coldim()->n() == 1)
        || (coldim()->equiv(la->dim()) && rowdim()->n() == 1))) {
    ExEnv::errn() << indent << "BlockedSCMatrix::accumulate(SCVector*a): "
         << "dimensions don't match\n";
    abort();
  }

  for (int i=0; i < nblocks_; i++)
    if (mats_[i].nonnull())
      mats_[i]->accumulate(la->vecs_[i]);
}

void
BlockedSCMatrix::transpose_this()
{
  for (int i=0; i < nblocks_; i++)
    if (mats_[i].nonnull())
      mats_[i]->transpose_this();
  
  RefSCDimension tmp = d1;
  d1 = d2;
  d2 = tmp;
}

// hack, hack, hack!  One day we'll get svd working everywhere.
double
BlockedSCMatrix::invert_this()
{
  int i;
  double res=1;

  // if this matrix is block diagonal, then give a normal inversion a shot
  if (d1->blocks()->nblock() == d2->blocks()->nblock()) {
    for (i=0; i < nblocks_; i++)
      if (mats_[i].nonnull()) res *= mats_[i]->invert_this();
    return res;
  }

  // ok, let's make sure that the matrix is at least square
  if (d1->n() != d2->n()) {
    ExEnv::errn() << indent
         << "BlockedSCMatrix::invert_this: SVD not implemented yet\n";
    abort();
  }

  if (d1->blocks()->nblock() == 1) {
    RefSCMatrix tdim = subkit->matrix(d1->blocks()->subdim(0),
                                      d1->blocks()->subdim(0));
    tdim->convert(this);
    res = tdim->invert_this();
    transpose_this();

    // d1 and d2 were swapped by now
    for (i=0; i < d1->blocks()->nblock(); i++)
      if (mats_[i].nonnull())
        mats_[i]->convert(tdim.get_subblock(d1->blocks()->start(i),
                                            d1->blocks()->fence(i)-1,
                                            0, d2->n()-1));
    
    return res;

  } else if (d2->blocks()->nblock() == 1) {
    RefSCMatrix tdim = subkit->matrix(d2->blocks()->subdim(0),
                                      d2->blocks()->subdim(0));

    tdim->convert(this);
    res = tdim->invert_this();
    transpose_this();

    // d1 and d2 were swapped by now
    for (i=0; i < d2->blocks()->nblock(); i++)
      if (mats_[i].nonnull())
        mats_[i]->convert(tdim.get_subblock(0, d1->n()-1,
                                            d2->blocks()->start(i),
                                            d2->blocks()->fence(i)-1));
    
    return res;

  } else {
    ExEnv::errn() << indent
         << "BlockedSCMatrix::invert_this: SVD not implemented yet\n";
    abort();
  }

  return 0.0;
}

void
BlockedSCMatrix::gen_invert_this()
{
  ExEnv::errn() << indent
       << "BlockedSCMatrix::gen_invert_this: SVD not implemented yet\n";
  abort();
}

double
BlockedSCMatrix::determ_this()
{
  double res=1;
  
  for (int i=0; i < nblocks_; i++)
    if (mats_[i].nonnull())
      res *= mats_[i]->determ_this();

  return res;
}

double
BlockedSCMatrix::trace()
{
  double ret=0;
  for (int i=0; i < nblocks_; i++)
    if (mats_[i].nonnull())
      ret += mats_[i]->trace();
  
  return ret;
}

void
BlockedSCMatrix::svd_this(SCMatrix *U, DiagSCMatrix *sigma, SCMatrix *V)
{
  BlockedSCMatrix* lU =
    require_dynamic_cast(U,"BlockedSCMatrix::svd_this");
  BlockedSCMatrix* lV =
    require_dynamic_cast(V,"BlockedSCMatrix::svd_this");
  BlockedDiagSCMatrix* lsigma =
    require_dynamic_cast(sigma,"BlockedSCMatrix::svd_this");

  for (int i=0; i < nblocks_; i++)
    if (mats_[i].nonnull())
      mats_[i]->svd_this(lU->mats_[i], lsigma->mats_[i], lV->mats_[i]);
}

double
BlockedSCMatrix::solve_this(SCVector*v)
{
  double res=1;
  
  BlockedSCVector* lv =
    require_dynamic_cast(v,"BlockedSCMatrix::solve_this");
  
  // make sure that the dimensions match
  if (!rowdim()->equiv(lv->dim())) {
    ExEnv::errn() << indent << "BlockedSCMatrix::solve_this(SCVector*v): "
         << "dimensions don't match\n";
    abort();
  }

  for (int i=0; i < nblocks_; i++)
    if (mats_[i].nonnull())
      res *= mats_[i]->solve_this(lv->vecs_[i]);

  return res;
}

void
BlockedSCMatrix::schmidt_orthog(SymmSCMatrix *S, int nc)
{
  BlockedSymmSCMatrix* lS =
    require_dynamic_cast(S,"BlockedSCMatrix::schmidt_orthog");
  
  // make sure that the dimensions match
  if (!rowdim()->equiv(lS->dim())) {
    ExEnv::errn() << indent << "BlockedSCMatrix::schmidt_orthog(): "
         << "dimensions don't match\n";
    abort();
  }

  for (int i=0; i < nblocks_; i++)
    if (mats_[i].nonnull())
      mats_[i]->schmidt_orthog(lS->mats_[i].pointer(),
                               lS->dim()->blocks()->subdim(i).n());
}

int
BlockedSCMatrix::schmidt_orthog_tol(SymmSCMatrix *S, double tol, double *res)
{
  ExEnv::err0()
               << "ERROR: BlockedSCMatrix::schmidt_orthog_tol doesn't exist"
               << endl;
  abort();
  return 0;
}

void
BlockedSCMatrix::element_op(const Ref& op)
{
  BlockedSCElementOp *bop = dynamic_cast(op.pointer());

  op->defer_collect(1);
  for (int i=0; i < nblocks_; i++) {
    if (bop)
      bop->working_on(i);
    if (mats_[i].nonnull())
      mats_[i]->element_op(op);
  }
  op->defer_collect(0);
  if (op->has_collect()) op->collect(messagegrp());
}

void
BlockedSCMatrix::element_op(const Ref& op,
                          SCMatrix* m)
{
  BlockedSCMatrix *lm
    = require_dynamic_cast(m,"BlockedSCMatrix::element_op");

  if (!rowdim()->equiv(lm->rowdim()) || !coldim()->equiv(lm->coldim())) {
    ExEnv::errn() << indent << "BlockedSCMatrix: bad element_op\n";
    abort();
  }

  BlockedSCElementOp2 *bop = dynamic_cast(op.pointer());

  op->defer_collect(1);
  for (int i=0; i < nblocks_; i++) {
    if (bop)
      bop->working_on(i);
    if (mats_[i].nonnull())
      mats_[i]->element_op(op,lm->mats_[i].pointer());
  }
  op->defer_collect(0);
  if (op->has_collect()) op->collect(messagegrp());
}

void
BlockedSCMatrix::element_op(const Ref& op,
                          SCMatrix* m,SCMatrix* n)
{
  BlockedSCMatrix *lm
    = require_dynamic_cast(m,"BlockedSCMatrix::element_op");
  BlockedSCMatrix *ln
    = require_dynamic_cast(n,"BlockedSCMatrix::element_op");

  if (!rowdim()->equiv(lm->rowdim()) || !coldim()->equiv(lm->coldim()) ||
      !rowdim()->equiv(ln->rowdim()) || !coldim()->equiv(ln->coldim())) {
    ExEnv::errn() << indent << "BlockedSCMatrix: bad element_op\n";
    abort();
  }

  BlockedSCElementOp3 *bop = dynamic_cast(op.pointer());

  op->defer_collect(1);
  for (int i=0; i < nblocks_; i++) {
    if (bop)
      bop->working_on(i);
    if (mats_[i].nonnull())
      mats_[i]->element_op(op,lm->mats_[i].pointer(),
                              ln->mats_[i].pointer());
  }
  op->defer_collect(0);
  if (op->has_collect()) op->collect(messagegrp());
}

void
BlockedSCMatrix::vprint(const char *title, ostream& os, int prec) const
{
  int len = (title) ? strlen(title) : 0;
  char *newtitle = new char[len + 80];

  for (int i=0; i < nblocks_; i++) {
    if (mats_[i].null())
      continue;

    sprintf(newtitle,"%s:  block %d",title,i+1);
    mats_[i]->print(newtitle, os, prec);
  }

  delete[] newtitle;
}

RefSCDimension
BlockedSCMatrix::rowdim(int i) const
{
  return d1->blocks()->subdim(i);
}

RefSCDimension
BlockedSCMatrix::coldim(int i) const
{
  return d2->blocks()->subdim(i);
}

int
BlockedSCMatrix::nblocks() const
{
  return nblocks_;
}

RefSCMatrix
BlockedSCMatrix::block(int i)
{
  if (mats_)
      return mats_[i];
  else
      return (SCMatrix*)0;
}

Ref
BlockedSCMatrix::local_blocks(SCMatrixSubblockIter::Access access)
{
  Ref iter
      = new SCMatrixCompositeSubblockIter(access, nblocks());
  for (int i=0; iset_iter(i, new SCMatrixNullSubblockIter(access));
      else
          iter->set_iter(i, block(i)->local_blocks(access));
    }
  Ref ret = iter.pointer();
  return ret;
}

Ref
BlockedSCMatrix::all_blocks(SCMatrixSubblockIter::Access access)
{
  Ref iter
      = new SCMatrixCompositeSubblockIter(access, nblocks());
  for (int i=0; iset_iter(i, new SCMatrixNullSubblockIter(access));
      else
          iter->set_iter(i, block(i)->all_blocks(access));
    }
  Ref ret = iter.pointer();
  return ret;
}

void
BlockedSCMatrix::save(StateOut&s)
{
  int nr = nrow();
  int nc = ncol();
  s.put(nr);
  s.put(nc);
  int has_subblocks = 1;
  s.put(has_subblocks);
  s.put(nblocks());
  for (int i=0; i
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

/////////////////////////////////////////////////////////////////////////////
// BlockedSymmSCMatrix member functions

static ClassDesc BlockedSymmSCMatrix_cd(
  typeid(BlockedSymmSCMatrix),"BlockedSymmSCMatrix",1,"public SymmSCMatrix",
  0, 0, 0);

void
BlockedSymmSCMatrix::resize(SCDimension *a)
{
  if (mats_) {
    delete[] mats_;
    mats_=0;
  }
  
  d = a;
  
  mats_ = new RefSymmSCMatrix[d->blocks()->nblock()];
  for (int i=0; i < d->blocks()->nblock(); i++)
    if (d->blocks()->size(i))
      mats_[i] = subkit->symmmatrix(d->blocks()->subdim(i));
}

BlockedSymmSCMatrix::BlockedSymmSCMatrix(const RefSCDimension&a,
                                         BlockedSCMatrixKit*k):
  SymmSCMatrix(a,k),
  subkit(k->subkit()),
  mats_(0)
{
  resize(a);
}

BlockedSymmSCMatrix::~BlockedSymmSCMatrix()
{
  if (mats_) {
    delete[] mats_;
    mats_=0;
  }
}

double
BlockedSymmSCMatrix::get_element(int i,int j) const
{
  int block_i, block_j;
  int elem_i, elem_j;

  d->blocks()->elem_to_block(i,block_i,elem_i);
  d->blocks()->elem_to_block(j,block_j,elem_j);

  if (block_i != block_j)
    return 0;
  
  return mats_[block_i]->get_element(elem_i,elem_j);
}

void
BlockedSymmSCMatrix::set_element(int i,int j,double a)
{
  int block_i, block_j;
  int elem_i, elem_j;

  d->blocks()->elem_to_block(i,block_i,elem_i);
  d->blocks()->elem_to_block(j,block_j,elem_j);

  if (block_i != block_j)
    return;
  
  mats_[block_i]->set_element(elem_i,elem_j,a);
}

void
BlockedSymmSCMatrix::accumulate_element(int i,int j,double a)
{
  int block_i, block_j;
  int elem_i, elem_j;

  d->blocks()->elem_to_block(i,block_i,elem_i);
  d->blocks()->elem_to_block(j,block_j,elem_j);

  if (block_i != block_j)
    return;
  
  mats_[block_i]->accumulate_element(elem_i,elem_j,a);
}

SCMatrix *
BlockedSymmSCMatrix::get_subblock(int br, int er, int bc, int ec)
{
  ExEnv::errn() << indent << "BlockedSymmSCMatrix::get_subblock: cannot get subblock\n";
  abort();
  return 0;
}

SymmSCMatrix *
BlockedSymmSCMatrix::get_subblock(int br, int er)
{
  ExEnv::errn() << indent << "BlockedSymmSCMatrix::get_subblock: cannot get subblock\n";
  abort();
  return 0;
}

void
BlockedSymmSCMatrix::assign_subblock(SCMatrix*sb,
                                     int br, int er, int bc, int ec)
{
  ExEnv::errn() << indent << "BlockedSymmSCMatrix::assign_subblock:"
       << " cannot assign subblock\n";
  abort();
}

void
BlockedSymmSCMatrix::assign_subblock(SymmSCMatrix*sb, int br, int er)
{
  ExEnv::errn() << indent << "BlockedSymmSCMatrix::assign_subblock:"
                 << " cannot assign subblock\n";
  abort();
}

void
BlockedSymmSCMatrix::accumulate_subblock(SCMatrix*sb,
                                         int br, int er, int bc, int ec)
{
  ExEnv::errn() << indent << "BlockedSymmSCMatrix::accumulate_subblock:"
                 << " cannot accumulate subblock\n";
  abort();
}

void
BlockedSymmSCMatrix::accumulate_subblock(SymmSCMatrix*sb, int br, int er)
{
  ExEnv::errn() << indent << "BlockedSymmSCMatrix::accumulate_subblock:"
                 << " cannot accumulate subblock\n";
  abort();
}

SCVector *
BlockedSymmSCMatrix::get_row(int i)
{
  ExEnv::errn() << indent << "BlockedSymmSCMatrix::get_row: cannot get row\n";
  abort();

  return 0;
}

void
BlockedSymmSCMatrix::assign_row(SCVector *v, int i)
{
  ExEnv::errn() << indent << "BlockedSymmSCMatrix::assign_row: cannot assign row\n";
  abort();
}

void
BlockedSymmSCMatrix::accumulate_row(SCVector *v, int i)
{
  ExEnv::errn() << indent << "BlockedSymmSCMatrix::accumulate_row:"
                 << " cannot accumulate row\n";
  abort();
}

double
BlockedSymmSCMatrix::invert_this()
{
  double res=1;
  
  for (int i=0; i < d->blocks()->nblock(); i++)
    if (mats_[i].nonnull())
      res *= mats_[i]->invert_this();

  return res;
}

double
BlockedSymmSCMatrix::determ_this()
{
  double res=1;
  
  for (int i=0; i < d->blocks()->nblock(); i++)
    if (mats_[i].nonnull())
      res *= mats_[i]->determ_this();

  return res;
}

double
BlockedSymmSCMatrix::trace()
{
  double res=0;
  
  for (int i=0; i < d->blocks()->nblock(); i++)
    if (mats_[i].nonnull())
      res += mats_[i]->trace();

  return res;
}

double
BlockedSymmSCMatrix::solve_this(SCVector*v)
{
  double res=1;
  
  BlockedSCVector* lv =
    require_dynamic_cast(v,"BlockedSymmSCMatrix::solve_this");
  
  // make sure that the dimensions match
  if (!dim()->equiv(lv->dim())) {
    ExEnv::errn() << indent << "BlockedSymmSCMatrix::solve_this(SCVector*v): "
         << "dimensions don't match\n";
    abort();
  }

  for (int i=0; i < d->blocks()->nblock(); i++)
    if (mats_[i].nonnull())
      res *= mats_[i]->solve_this(lv->vecs_[i].pointer());

  return res;
}

void
BlockedSymmSCMatrix::assign_val(double s)
{
  for (int i=0; i < d->blocks()->nblock(); i++)
    if (mats_[i].nonnull())
      mats_[i]->assign(s);
}

void
BlockedSymmSCMatrix::assign_s(SymmSCMatrix*a)
{
  // make sure that the arguments is of the correct type
  BlockedSymmSCMatrix* la = require_dynamic_cast(a,
                                   "BlockedSymmSCMatrix::assign");

  // make sure that the dimensions match
  if (!dim()->equiv(la->dim())) {
    ExEnv::errn() << indent << "BlockedSymmSCMatrix::assign_s(SymmSCMatrix*a): "
         << "dimensions don't match\n";
    abort();
  }

  for (int i=0; i < d->blocks()->nblock(); i++)
    if (mats_[i].nonnull())
      mats_[i]->assign(la->mats_[i].pointer());
}

void
BlockedSymmSCMatrix::scale(double s)
{
  for (int i=0; i < d->blocks()->nblock(); i++)
    if (mats_[i].nonnull())
      mats_[i]->scale(s);
}

void
BlockedSymmSCMatrix::gen_invert_this()
{
  for (int i=0; i < d->blocks()->nblock(); i++)
    if (mats_[i].nonnull())
      mats_[i]->gen_invert_this();
}

double
BlockedSymmSCMatrix::scalar_product(SCVector*a)
{
  // make sure that the argument is of the correct type
  BlockedSCVector* la
    = require_dynamic_cast(a,"BlockedSCVector::scalar_product");

  // make sure that the dimensions match
  if (!dim()->equiv(la->dim())) {
    ExEnv::errn() << indent << "BlockedSCVector::scale_product(SCVector*a): "
         << "dimensions don't match\n";
    abort();
  }

  double result = 0.0;
  for (int i=0; i < d->blocks()->nblock(); i++)
    if (mats_[i].nonnull())
      result += mats_[i]->scalar_product(la->vecs_[i].pointer());

  return result;
}

void
BlockedSymmSCMatrix::diagonalize(DiagSCMatrix*a,SCMatrix*b)
{
  const char* name = "BlockedSymmSCMatrix::diagonalize";
  // make sure that the arguments is of the correct type
  BlockedDiagSCMatrix* la = require_dynamic_cast(a,name);
  BlockedSCMatrix* lb = require_dynamic_cast(b,name);

  if (!dim()->equiv(la->dim()) ||
      !dim()->equiv(lb->coldim()) || !dim()->equiv(lb->rowdim())) {
    ExEnv::errn() << indent << "BlockedSymmSCMatrix::"
         << "diagonalize(DiagSCMatrix*a,SCMatrix*b): bad dims\n";
    abort();
  }

  for (int i=0; i < d->blocks()->nblock(); i++)
    if (mats_[i].nonnull())
      mats_[i]->diagonalize(la->mats_[i].pointer(),lb->mats_[i].pointer());
}

void
BlockedSymmSCMatrix::accumulate(const SymmSCMatrix*a)
{
  // make sure that the arguments is of the correct type
  const BlockedSymmSCMatrix* la = require_dynamic_cast(a,
                                   "BlockedSymmSCMatrix::accumulate");

  // make sure that the dimensions match
  if (!dim()->equiv(la->dim())) {
    ExEnv::errn() << indent << "BlockedSymmSCMatrix::accumulate(SymmSCMatrix*a): "
         << "dimensions don't match\n";
    abort();
  }

  for (int i=0; i < d->blocks()->nblock(); i++)
    if (mats_[i].nonnull())
      mats_[i]->accumulate(la->mats_[i].pointer());
}

// computes this += a * a.t
void
BlockedSymmSCMatrix::accumulate_symmetric_product(SCMatrix*a)
{
  int i, zero=0;
  
  // make sure that the argument is of the correct type
  BlockedSCMatrix* la
    = require_dynamic_cast(a,"BlockedSymmSCMatrix::"
                                          "accumulate_symmetric_product");

  if (!dim()->equiv(la->rowdim())) {
    ExEnv::errn() << indent << "BlockedSymmSCMatrix::"
         << "accumulate_symmetric_product(SCMatrix*a): bad dim\n";
    abort();
  }

  int mxnb = (d->blocks()->nblock() > la->nblocks_)
             ? d->blocks()->nblock()
             : la->nblocks_;
  int &mi = (d->blocks()->nblock()==1) ? zero : i;

  for (i=0; i < mxnb; i++)
    if (mats_[mi].nonnull() && la->mats_[i].nonnull())
      mats_[mi]->accumulate_symmetric_product(la->mats_[i].pointer());
}

// computes this += a + a.t
void
BlockedSymmSCMatrix::accumulate_symmetric_sum(SCMatrix*a)
{
  // make sure that the argument is of the correct type
  BlockedSCMatrix* la
    = require_dynamic_cast(a,"BlockedSymmSCMatrix::"
                                          "accumulate_symmetric_sum");

  if (!dim()->equiv(la->rowdim()) || !dim()->equiv(la->coldim())) {
    ExEnv::errn() << indent << "BlockedSymmSCMatrix::"
         << "accumulate_symmetric_sum(SCMatrix*a): bad dim\n";
    abort();
  }

  for (int i=0; i < d->blocks()->nblock(); i++)
    if (mats_[i].nonnull())
      mats_[i]->accumulate_symmetric_sum(la->mats_[i].pointer());
}

void
BlockedSymmSCMatrix::accumulate_symmetric_outer_product(SCVector*a)
{
  // make sure that the argument is of the correct type
  BlockedSCVector* la
    = require_dynamic_cast(a,"BlockedSymmSCMatrix::"
                                      "accumulate_symmetric_outer_product");

  if (!dim()->equiv(la->dim())) {
    ExEnv::errn() << indent << "BlockedSymmSCMatrix::"
         << "accumulate_symmetric_outer_product(SCMatrix*a): bad dim\n";
    abort();
  }

  for (int i=0; i < d->blocks()->nblock(); i++)
    if (mats_[i].nonnull())
      mats_[i]->accumulate_symmetric_outer_product(la->vecs_[i].pointer());
}

// this += a * b * transpose(a)
void
BlockedSymmSCMatrix::accumulate_transform(SCMatrix*a,SymmSCMatrix*b,
                                          SCMatrix::Transform t)
{
  int i, zero=0;
  
  // do the necessary castdowns
  BlockedSCMatrix*la
    = require_dynamic_cast(a,"%s::accumulate_transform",
                                      class_name());
  BlockedSymmSCMatrix*lb = require_dynamic_cast(
      b,"%s::accumulate_transform", class_name());

  // check the dimensions
  if (t == SCMatrix::NormalTransform) {
      if (!dim()->equiv(la->rowdim()) || !lb->dim()->equiv(la->coldim())) {
          ExEnv::outn() << indent << "BlockedSymmSCMatrix::accumulate_transform: bad dim (not transposed)\n";
          ExEnv::outn() << "target dim:" << endl;
          dim()->print();
          ExEnv::outn() << "source dim" << endl;
          b->dim()->print();
          ExEnv::outn() << "transform dims" << endl;
          a->rowdim()->print();
          a->coldim()->print();
          abort();
        }
    }
  else {
      if (!dim()->equiv(la->coldim()) || !lb->dim()->equiv(la->rowdim())) {
          ExEnv::errn() << indent << "BlockedSymmSCMatrix::accumulate_transform: bad dim\n";
          abort();
        }
    }

  int mxnb = (d->blocks()->nblock() > la->nblocks_)
             ? d->blocks()->nblock()
             : la->nblocks_;

  int &mi = (d->blocks()->nblock()==1) ? zero : i;
  int &bi = (lb->d->blocks()->nblock()==1) ? zero : i;
  
  for (i=0; i < mxnb; i++) {
    if (mats_[mi].null() || la->mats_[i].null() || lb->mats_[bi].null())
      continue;
                             
    mats_[mi]->accumulate_transform(la->mats_[i].pointer(),
                                    lb->mats_[bi].pointer(),t);
  }
}

// this += a * b * transpose(a)
void
BlockedSymmSCMatrix::accumulate_transform(SCMatrix*a,DiagSCMatrix*b,
                                          SCMatrix::Transform t)
{
  int i, zero=0;
  
  // do the necessary castdowns
  BlockedSCMatrix*la
    = require_dynamic_cast(a,"%s::accumulate_transform",
                                      class_name());
  BlockedDiagSCMatrix*lb
    = require_dynamic_cast(b,"%s::accumulate_transform",
                                          class_name());

  // check the dimensions
  if (!dim()->equiv(la->rowdim()) || !lb->dim()->equiv(la->coldim())) {
    ExEnv::errn() << indent << "BlockedSymmSCMatrix::accumulate_transform: bad dim\n";
    abort();
  }

  int mxnb = (d->blocks()->nblock() > la->nblocks_)
             ? d->blocks()->nblock()
             : la->nblocks_;

  int &mi = (d->blocks()->nblock()==1) ? zero : i;
  int &bi = (lb->d->blocks()->nblock()==1) ? zero : i;

  for (i=0; i < mxnb; i++) {
    if (mats_[mi].null() || la->mats_[i].null() || lb->mats_[bi].null())
      continue;
                             
    mats_[mi]->accumulate_transform(la->mats_[i].pointer(),
                                    lb->mats_[bi].pointer());
  }
}

void
BlockedSymmSCMatrix::accumulate_transform(SymmSCMatrix*a,SymmSCMatrix*b)
{
  SymmSCMatrix::accumulate_transform(a,b);
}

void
BlockedSymmSCMatrix::element_op(const Ref& op)
{
  BlockedSCElementOp *bop = dynamic_cast(op.pointer());

  int nb = d->blocks()->nblock();
  
  op->defer_collect(1);
  for (int i=0; i < nb; i++) {
    if (bop)
      bop->working_on(i);
    if (mats_[i].nonnull())
      mats_[i]->element_op(op);
  }
  op->defer_collect(0);
  if (op->has_collect()) op->collect(messagegrp());
}

void
BlockedSymmSCMatrix::element_op(const Ref& op,
                                SymmSCMatrix* m)
{
  BlockedSymmSCMatrix *lm = require_dynamic_cast(m,
                                          "BlockedSymSCMatrix::element_op");
  if (!dim()->equiv(lm->dim())) {
    ExEnv::errn() << indent << "BlockedSymmSCMatrix: bad element_op\n";
    abort();
  }

  BlockedSCElementOp2 *bop = dynamic_cast(op.pointer());

  int nb = d->blocks()->nblock();
  
  op->defer_collect(1);
  for (int i=0; i < nb; i++) {
    if (bop)
      bop->working_on(i);
    if (mats_[i].nonnull())
      mats_[i]->element_op(op,lm->mats_[i].pointer());
  }
  op->defer_collect(0);
  if (op->has_collect()) op->collect(messagegrp());
}

void
BlockedSymmSCMatrix::element_op(const Ref& op,
                              SymmSCMatrix* m,SymmSCMatrix* n)
{
  BlockedSymmSCMatrix *lm = require_dynamic_cast(m,
                                        "BlockedSymSCMatrix::element_op");
  BlockedSymmSCMatrix *ln = require_dynamic_cast(n,
                                        "BlockedSymSCMatrix::element_op");

  if (!dim()->equiv(lm->dim()) || !dim()->equiv(ln->dim())) {
    ExEnv::errn() << indent << "BlockedSymmSCMatrix: bad element_op\n";
    abort();
  }

  BlockedSCElementOp3 *bop = dynamic_cast(op.pointer());

  int nb = d->blocks()->nblock();
  
  op->defer_collect(1);
  for (int i=0; i < nb; i++) {
    if (bop)
      bop->working_on(i);
    if (mats_[i].nonnull())
      mats_[i]->element_op(op,lm->mats_[i].pointer(),
                            ln->mats_[i].pointer());
  }
  op->defer_collect(0);
  if (op->has_collect()) op->collect(messagegrp());
}

void
BlockedSymmSCMatrix::vprint(const char *title, ostream& os, int prec) const
{
  int len = (title) ? strlen(title) : 0;
  char *newtitle = new char[len + 80];

  for (int i=0; i < d->blocks()->nblock(); i++) {
    if (mats_[i].null())
      continue;
    
    sprintf(newtitle,"%s:  block %d",title,i+1);
    mats_[i]->print(newtitle, os, prec);
  }

  delete[] newtitle;
}

RefSCDimension
BlockedSymmSCMatrix::dim(int i) const
{
  return d->blocks()->subdim(i);
}

int
BlockedSymmSCMatrix::nblocks() const
{
  return d->blocks()->nblock();
}

RefSymmSCMatrix
BlockedSymmSCMatrix::block(int i)
{
  return mats_[i];
}

Ref
BlockedSymmSCMatrix::local_blocks(SCMatrixSubblockIter::Access access)
{
  Ref iter
      = new SCMatrixCompositeSubblockIter(access,nblocks());
  for (int i=0; iset_iter(i, new SCMatrixNullSubblockIter(access));
      else
          iter->set_iter(i, block(i)->local_blocks(access));
    }
  Ref ret = iter.pointer();
  return ret;
}

Ref
BlockedSymmSCMatrix::all_blocks(SCMatrixSubblockIter::Access access)
{
  Ref iter
      = new SCMatrixCompositeSubblockIter(access,nblocks());
  for (int i=0; iset_iter(i, new SCMatrixNullSubblockIter(access));
      else
          iter->set_iter(i, block(i)->all_blocks(access));
    }
  Ref ret = iter.pointer();
  return ret;
}

void
BlockedSymmSCMatrix::save(StateOut&s)
{
  int ndim = n();
  s.put(ndim);
  int has_subblocks = 1;
  s.put(has_subblocks);
  s.put(nblocks());
  for (int i=0; i(a)) {
    BlockedSymmSCMatrix *ba = dynamic_cast(a);
    if (ba->nblocks() == this->nblocks()) {
      for (int i=0; i < nblocks(); i++)
        mats_[i]->convert_accumulate(ba->mats_[i]);
    } else {
      ExEnv::errn() << indent
           << "BlockedSymmSCMatrix::convert_accumulate: "
           << "can't convert from BlockedSymmSCMatrix with different nblock"
           << endl;
      abort();
    }
  }
  else {
    if (nblocks()==1) {
      mats_[0]->convert_accumulate(a);
    } else {
      ExEnv::errn() << indent
           << "BlockedSymmSCMatrix::convert_accumulate: "
           << "can't convert from SymmSCMatrix when nblocks != 1"
           << endl;
      abort();
    }
  }
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/blockedtest.cc��������������������������������������������������������0000644�0013352�0000144�00000005644�07731713023�020255� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// blockedtest.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 

using namespace sc;

void matrixtest(Ref, Ref,
                RefSCDimension d1,RefSCDimension d2,RefSCDimension d3,
                bool have_svd);

main(int argc, char **argv)
{
  int i;
  int nblks;
  int *blks1, *blks2, *blks3;

  Ref keyval = new ParsedKeyVal(SRCDIR "/matrixtest.in");

  Ref msg = MessageGrp::initial_messagegrp(argc, argv);

  if (msg.null()) {
      msg << keyval->describedclassvalue("messagegrp");

      if (msg.null()) {
          std::cerr << indent << "Couldn't initialize MessageGrp\n";
          abort();
        }
    }

  MessageGrp::set_default_messagegrp(msg);

  Ref subkit = new LocalSCMatrixKit;
  Ref kit = new BlockedSCMatrixKit(subkit);

  nblks = keyval->intvalue("nblocks");
  if (!nblks)
    nblks=3;
  
  blks1 = new int[nblks];
  blks2 = new int[nblks];
  blks3 = new int[nblks];
  
  RefSCDimension sd1; sd1 << keyval->describedclassvalue("d1");
  RefSCDimension sd2; sd2 << keyval->describedclassvalue("d2");
  RefSCDimension sd3; sd3 << keyval->describedclassvalue("d2");
  
  RefSCDimension d1(new SCDimension(sd1.n()*nblks,nblks));
  RefSCDimension d2(new SCDimension(sd2.n()*nblks,nblks));
  RefSCDimension d3(new SCDimension(sd3.n()*nblks,nblks));

  for (i=0; i < nblks; i++) {
    d1->blocks()->set_subdim(i,sd1);
    d2->blocks()->set_subdim(i,sd2);
    d3->blocks()->set_subdim(i,sd3);
  }

  matrixtest(kit,keyval,d1,d2,d3,false);
  
  d1 = new SCDimension(sd1.n(),1);
  d2 = new SCDimension(sd2.n(),1);
  d3 = new SCDimension(sd3.n(),1);

  d1->blocks()->set_subdim(0,sd1);
  d2->blocks()->set_subdim(0,sd2);
  d3->blocks()->set_subdim(0,sd3);

  matrixtest(kit,keyval,d1,d2,d3,false);
  d1=0;

  return 0;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
��������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/blockedvect.cc��������������������������������������������������������0000644�0013352�0000144�00000026743�07452522326�020246� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// blockedvect.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

/////////////////////////////////////////////////////////////////////////////
// BlockedSCVector member functions

static ClassDesc BlockedSCVector_cd(
  typeid(BlockedSCVector),"BlockedSCVector",1,"public SCVector",
  0, 0, 0);

void
BlockedSCVector::resize(SCDimension *bsd)
{
  if (vecs_) {
    delete[] vecs_;
    vecs_=0;
  }

  d = bsd;
  
  if (!bsd || !bsd->blocks()->nblock())
    return;
  
  vecs_ = new RefSCVector[d->blocks()->nblock()];

  for (int i=0; i < d->blocks()->nblock(); i++)
    if (d->blocks()->size(i))
      vecs_[i] = subkit->vector(d->blocks()->subdim(i));
}

BlockedSCVector::BlockedSCVector(const RefSCDimension&a,
                                 BlockedSCMatrixKit*k):
  SCVector(a,k),
  subkit(k->subkit()),
  vecs_(0)
{
  resize(a);
}

BlockedSCVector::~BlockedSCVector()
{
  if (vecs_) {
    delete[] vecs_;
    vecs_=0;
  }
}

void
BlockedSCVector::assign_val(double a)
{
  for (int i=0; i < d->blocks()->nblock(); i++)
    if (vecs_[i].nonnull())
      vecs_[i]->assign(a);
}

void
BlockedSCVector::assign_v(SCVector*a)
{
  // make sure that the argument is of the correct type
  BlockedSCVector* la
    = require_dynamic_cast(a,"BlockedSCVector::assign");

  // make sure that the dimensions match
  if (!dim()->equiv(la->dim())) {
    ExEnv::errn() << indent << "BlockedSCVector::assign(SCVector*a): "
         << "dimensions don't match\n";
    abort();
  }

  for (int i=0; i < d->blocks()->nblock(); i++)
    if (vecs_[i].nonnull())
      vecs_[i]->assign(la->vecs_[i]);
}

void
BlockedSCVector::assign_p(const double*a)
{
  for (int i=0; i < d->blocks()->nblock(); i++)
    if (vecs_[i].nonnull())
      vecs_[i]->assign(a+d->blocks()->start(i));
}

double
BlockedSCVector::get_element(int i) const
{
  int size = d->n();
  if (i < 0 || i >= size) {
    ExEnv::errn() << indent << "BlockedSCVector::get_element: bad index\n";
    abort();
  }

  int bi, bo;
  d->blocks()->elem_to_block(i,bi,bo);
  return vecs_[bi].get_element(bo);
}

void
BlockedSCVector::set_element(int i,double a)
{
  int size = d->n();
  if (i < 0 || i >= size) {
    ExEnv::errn() << indent << "BlockedSCVector::set_element: bad index\n";
    abort();
  }

  int bi, bo;
  d->blocks()->elem_to_block(i,bi,bo);
  vecs_[bi].set_element(bo,a);
}

void
BlockedSCVector::accumulate_element(int i,double a)
{
  int size = d->n();
  if (i < 0 || i >= size) {
    ExEnv::errn() << indent << "BlockedSCVector::accumulate_element: bad index\n";
    abort();
  }

  int bi, bo;
  d->blocks()->elem_to_block(i,bi,bo);
  vecs_[bi].accumulate_element(bo,a);
}

void
BlockedSCVector::accumulate_product_rv(SCMatrix*a,SCVector*b)
{
  const char* name = "BlockedSCVector::accumulate_product";
  // make sure that the arguments are of the correct type
  BlockedSCMatrix* la = require_dynamic_cast(a,name);
  BlockedSCVector* lb = require_dynamic_cast(b,name);

  // make sure that the dimensions match
  if (!dim()->equiv(la->rowdim()) || !la->coldim()->equiv(lb->dim())) {
    ExEnv::errn() << indent
         << "BlockedSCVector::accumulate_product_rv(SCMatrix*a,SCVector*b): "
         << "dimensions don't match\n";
    abort();
  }

  for (int i=0; i < d->blocks()->nblock(); i++)
    if (vecs_[i].nonnull())
      vecs_[i]->accumulate_product(la->mats_[i], lb->vecs_[i]);
}

void
BlockedSCVector::accumulate_product_sv(SymmSCMatrix*a,SCVector*b)
{
  const char* name = "BlockedSCVector::accumulate_product";
  // make sure that the arguments are of the correct type
  BlockedSymmSCMatrix* la = require_dynamic_cast(a,name);
  BlockedSCVector* lb = require_dynamic_cast(b,name);

  // make sure that the dimensions match
  if (!dim()->equiv(la->dim()) || !la->dim()->equiv(lb->dim())) {
    ExEnv::errn() << indent
         << "BlockedSCVector::accumulate_product_sv(SymmSCMatrix*a,SCVector*b): "
         << "dimensions don't match\n";
    abort();
  }

  for (int i=0; i < d->blocks()->nblock(); i++)
    if (vecs_[i].nonnull())
      vecs_[i]->accumulate_product(la->mats_[i], lb->vecs_[i]);
}

void
BlockedSCVector::accumulate(const SCVector*a)
{
  // make sure that the argument is of the correct type
  const BlockedSCVector* la
    = require_dynamic_cast(a,"BlockedSCVector::accumulate");

  // make sure that the dimensions match
  if (!dim()->equiv(la->dim())) {
    ExEnv::errn() << indent << "BlockedSCVector::accumulate(SCVector*a): "
         << "dimensions don't match\n";
    abort();
  }

  for (int i=0; i < d->blocks()->nblock(); i++)
    if (vecs_[i].nonnull())
      vecs_[i]->accumulate(la->vecs_[i]);
}

void
BlockedSCVector::accumulate(const SCMatrix*a)
{
  // make sure that the argument is of the correct type
  const BlockedSCMatrix* la
    = require_dynamic_cast(a,"BlockedSCVector::accumulate");

  // make sure that the dimensions match
  if (!((la->rowdim()->equiv(dim()) && la->coldim()->n() == 1)
        || (la->coldim()->equiv(dim()) && la->rowdim()->n() == 1))) {
    ExEnv::errn() << indent << "BlockedSCVector::accumulate(SCMatrix*a): "
         << "dimensions don't match\n";
    abort();
  }

  for (int i=0; i < d->blocks()->nblock(); i++)
    if (vecs_[i].nonnull())
      vecs_[i]->accumulate(la->mats_[i]);
}

double
BlockedSCVector::scalar_product(SCVector*a)
{
  // make sure that the argument is of the correct type
  BlockedSCVector* la
    = require_dynamic_cast(a,"BlockedSCVector::scalar_product");

  // make sure that the dimensions match
  if (!dim()->equiv(la->dim())) {
    ExEnv::errn() << indent << "BlockedSCVector::scale_product(SCVector*a): "
         << "dimensions don't match\n";
    abort();
  }

  double result=0;

  for (int i=0; i < d->blocks()->nblock(); i++)
    if (vecs_[i].nonnull())
      result += vecs_[i]->scalar_product(la->vecs_[i]);
  
  return result;
}

void
BlockedSCVector::element_op(const Ref& op)
{
  BlockedSCElementOp *bop = dynamic_cast(op.pointer());

  int nb = d->blocks()->nblock();
  
  op->defer_collect(1);
  for (int i=0; i < nb; i++) {
    if (bop)
      bop->working_on(i);
    if (vecs_[i].nonnull())
      vecs_[i]->element_op(op);
  }
  op->defer_collect(0);
  if (op->has_collect()) op->collect(messagegrp());
}

void
BlockedSCVector::element_op(const Ref& op,
                          SCVector* m)
{
  BlockedSCVector *lm
      = require_dynamic_cast(m, "BlockedSCVector::element_op");

  if (!dim()->equiv(lm->dim())) {
    ExEnv::errn() << indent << "BlockedSCVector: bad element_op\n";
    abort();
  }

  BlockedSCElementOp2 *bop = dynamic_cast(op.pointer());

  int nb = d->blocks()->nblock();
  
  op->defer_collect(1);
  for (int i=0; i < nb; i++) {
    if (bop)
      bop->working_on(i);
    if (vecs_[i].nonnull())
      vecs_[i]->element_op(op, lm->vecs_[i]);
  }
  op->defer_collect(0);
  if (op->has_collect()) op->collect(messagegrp());
}

void
BlockedSCVector::element_op(const Ref& op,
                          SCVector* m,SCVector* n)
{
  BlockedSCVector *lm
      = require_dynamic_cast(m, "BlockedSCVector::element_op");
  BlockedSCVector *ln
      = require_dynamic_cast(n, "BlockedSCVector::element_op");

  if (!dim()->equiv(lm->dim()) || !dim()->equiv(ln->dim())) {
    ExEnv::errn() << indent << "BlockedSCVector: bad element_op\n";
    abort();
  }

  BlockedSCElementOp3 *bop = dynamic_cast(op.pointer());

  int nb = d->blocks()->nblock();
  
  op->defer_collect(1);
  for (int i=0; i < nb; i++) {
    if (bop)
      bop->working_on(i);
    if (vecs_[i].nonnull())
      vecs_[i]->element_op(op, lm->vecs_[i], ln->vecs_[i]);
  }
  op->defer_collect(0);
  if (op->has_collect()) op->collect(messagegrp());
}

void
BlockedSCVector::vprint(const char *title, ostream& os, int prec) const
{
  int len = (title) ? strlen(title) : 0;
  char *newtitle = new char[len + 80];

  for (int i=0; i < d->blocks()->nblock(); i++) {
    if (vecs_[i].null())
      continue;
    
    sprintf(newtitle,"%s:  block %d",title,i+1);
    vecs_[i]->print(newtitle, os, prec);
  }

  delete[] newtitle;
}

RefSCDimension
BlockedSCVector::dim(int i) const
{
  return d->blocks()->subdim(i);
}

int
BlockedSCVector::nblocks() const
{
  return d->blocks()->nblock();
}

RefSCVector
BlockedSCVector::block(int i)
{
  return vecs_[i];
}

Ref
BlockedSCVector::local_blocks(SCMatrixSubblockIter::Access access)
{
  Ref iter
      = new SCMatrixCompositeSubblockIter(access,nblocks());
  for (int i=0; iset_iter(i, new SCMatrixNullSubblockIter(access));
      else
          iter->set_iter(i, block(i)->local_blocks(access));
    }
  Ref ret = iter.pointer();
  return ret;
}

Ref
BlockedSCVector::all_blocks(SCMatrixSubblockIter::Access access)
{
  Ref iter
      = new SCMatrixCompositeSubblockIter(access,nblocks());
  for (int i=0; iset_iter(i, new SCMatrixNullSubblockIter(access));
      else
          iter->set_iter(i, block(i)->all_blocks(access));
    }
  Ref ret = iter.pointer();
  return ret;
}

void
BlockedSCVector::save(StateOut&s)
{
  int ndim = n();
  s.put(ndim);
  int has_subblocks = 1;
  s.put(has_subblocks);
  s.put(nblocks());
  for (int i=0; i
#include 
#include 
#include 
#include 

static void ludcmp(double**, int, int*, double*);
static void lubksb(double**, int, int*, double*);
static void symm_lu_decomp(double**, int, double*);
static void symm_lu_back_sub(double**, int, double*);

static void tred2(int dim,double**,double*,double*,int);
static void tqli(int dim,double*,double**,double*,int,double);
static void eigsort(int dim,double*,double**);

double**
cmat_new_square_matrix(int n)
{
  double *mat;
  double **r;
  if (n == 0) return 0;
  mat = (double*) malloc(sizeof(double)*n*n);
  if (!mat) return 0;
  r = (double**) malloc(sizeof(double*)*n);
  if (!r) {
    free(mat);
    return 0;
  }
  cmat_matrix_pointers(r,mat,n,n);
  return r;
}

double**
cmat_new_rect_matrix(int n,int m)
{
  double *mat;
  double **r;
  if (n == 0 || m == 0) return 0;
  mat = (double*) malloc(sizeof(double)*n*m);
  if (!mat) return 0;
  r = (double**) malloc(sizeof(double*)*n);
  if (!r) {
    free(mat);
    return 0;
  }
  cmat_matrix_pointers(r,mat,n,m);
  return r;
}

/* this deletes both square and triangular matrices */
void
cmat_delete_matrix(double**m)
{
  if (m) {
      free(m[0]);
      free(m);
    }
}

void
cmat_transpose_square_matrix(double**matrix, int n)
{
  int i,j;
  for (i=0; i big) big=temp;
#if 1
    if (big == 0.0) {
      *d = 0.0;
      free(vv);
      return;
      }
#else
    if(big==0.0) big=1.0e-16;
#endif
    vv[i] = 1.0/big;
    }

  for (j=0; j < n ; j++) {
    for (i=0; i < j ; i++) {
      sum = a[i][j];
      for (k=0; k < i ; k++) sum -= a[i][k]*a[k][j];
      a[i][j] = sum;
      }

    big = 0.0;
    for (i=j ; i < n ; i++) {
      sum=a[i][j];
      for (k=0; k < j ; k++) sum -= a[i][k]*a[k][j];
      a[i][j] = sum;
      if ((dum=vv[i]*fabs(sum)) >= big) {
        big = dum;
        imax = i;
        }
      }

    if (j != imax) {
      for (k=0; k < n; k++) {
        dum=a[imax][k];
        a[imax][k]=a[j][k];
        a[j][k]=dum;
        }
      *d = -(*d);
      vv[imax]=vv[j];
      }

    indx[j]=imax;
    if (a[j][j] == 0.0) a[j][j] = 1.0e-20;
    if (j != n-1) {
      dum = 1.0/a[j][j];
      for (i=j+1; i < n ; i++) a[i][j] *= dum;
      }
    }
  free(vv);
  }

static void
lubksb(double** a, int n, int *indx, double* b)
{
  int i,ii=0,ip,j;
  int t=0;
  double sum;

  for (i=0; i < n ; i++) {
    ip = indx[i];
    sum = b[ip];
    b[ip]=b[i];

    if(t) {
      for (j=ii; j <= i-1 ; j++)
        sum -= a[i][j]*b[j];
      }
    else if(sum) {
      ii=i;
      t++;
      }

    b[i]=sum;
    }

  for (i=n-1; i >= 0 ; i--) {
    sum = b[i];
    for (j=i+1; j < n ; j++) sum -= a[i][j]*b[j];
    b[i] = sum/a[i][i];
    }
  }

/*
 * this is LU decomposition where A is a symmetric matrix
 * when A is symmetric, then 
 *   beta(i,j) = A(i,j) - sum_k(i-1) beta(k,i)*beta(k,j)/beta(k,k)
 *   alpha(i,j) = beta(j,i)/beta(j,j)
 *
 * since we're storing beta in a, the indices of beta will be switched
 * since alpha is expressed in terms of beta, we don't store it
 *
 * so we have
 *   beta(i,j) = A(i,j) - sum_k(i-1) beta(i,k)*beta(j,k)/beta(k,k)
 *   alpha(i,j) = beta(i,j)/beta(j,j)
 */

static void
symm_lu_decomp(double** a, int n, double *d)
{
  int i,j,k;
  double tmp;

  double* v = (double*) malloc(sizeof(double)*n);
  memset(v,0,sizeof(double)*n);

  /* check for singular matrix */
  for (i=0; i < n; i++) {
    for (j=0; j < i; j++) {
      v[i] = ((tmp=fabs(a[i][j])) > v[i]) ? tmp : v[i];
      v[j] = (tmp > v[j]) ? tmp : v[j];
    }
    v[i] = ((tmp=fabs(a[i][i])) > v[i]) ? tmp : v[i];
  }

  for (i=0; i < n; i++) {
    if (fabs(v[i]) < 1.0e-16) {
      fprintf(stderr,"\n  warning: singular matrix in symm_lu_decomp\n");
      *d = 0.0;
      return;
    }
  }

  free(v);

  *d = 1.0;

  for (i=0; i < n ; i++) {
    /* check to make sure we're not going to blow up */
    if (i < n-1) {
      tmp = 0; 
      for (k=0; k < i-1; k++)
        tmp += a[i][k]*a[i][k]/a[k][k];
      if (fabs(a[i][i]-tmp) < 1.0e-16) {
        fprintf(stderr,"\n  warning: singular matrix in symm_lu_decomp 2\n");
        *d = 0;
        return;
      }
    }
    for (j=i; j < n; j++) {
      tmp = 0;
      for (k=0; k <= i-1; k++)
        tmp -= a[i][k]*a[j][k]/a[k][k];
      a[j][i] += tmp;
    }
  }
}

static void
symm_lu_back_sub(double** a, int n, double* b)
{
  int i,j;
  double sum;

 /* form y(i) = bi - sum_j(i-1) alpha(i,j)*y(j)
  * alpha(i,j) = beta(j,i)/beta(j,j), but beta is stored lower instead of 
  * upper triangle, so alpha(i,j) = beta(i,j)/beta(j,j)
  */
  for (i=0; i < n ; i++) {
    sum = 0;
    for (j=0; j < i; j++)
      sum += (a[i][j]/a[j][j]) * b[j];
    b[i] -= sum;
  }

 /* now form x(i) = 1/beta(i,i)*[y(i) - sum_j=i+1(N) beta(i,j)*x(j)]
  * is really ...[...beta(j,i)*x(j)]
  */
  for (i=n-1; i >= 0 ; i--) {
    sum = b[i];
    for (j=i+1; j < n ; j++) sum -= a[j][i]*b[j];
    b[i] = sum/a[i][i];
  }
}

/*
 * This does c(t) (+)= a(t) * b(t), where the (t) means the transpose
 * of the matrix can be optionally used and the (+) means that accumulation
 * is optional.  The dimensions of the matrices is as follows:
 * a(nr,nl) (if ta then a(nl,nr))
 * b(nl,nc) (if tb then b(nc,nl))
 * c(nr,nc) (if tc then c(nc,nr))
 */
void
cmat_mxm(double** a, int ta, double** b, int tb, double** c, int tc,
         int nr, int nl, int nc, int add)
{
  int odd_nr,odd_nc;
  int i,j,k;
  double t00,t01,t10,t11;
  double *att,*bt;
  double *at1,*bt1;
  double** old_a = 0;
  double** old_b = 0;

  odd_nr = (nr)%2;
  odd_nc = (nc)%2;

  if(ta) {
      cmat_transpose_matrix(a,nl,nr);
      if (nr > nl) {
          old_a = a;
          a = (double**) malloc(nr*sizeof(double*));
          if (!a) {
            fprintf(stderr,"cmat_mxm: malloc a failed\n");
            abort();
          }
          a[0] = old_a[0];
        }
      cmat_matrix_pointers(a,a[0],nr,nl);
    }
  if(!tb) {
      cmat_transpose_matrix(b,nl,nc);
      if (nc > nl) {
          old_b = b;
          b = (double**) malloc(nc*sizeof(double*));
          if (!b) {
            fprintf(stderr,"cmat_mxm: malloc b failed\n");
            abort();
          }
          b[0] = old_b[0];
        }
      cmat_matrix_pointers(b,b[0],nc,nl);
    }

  for(j=0; j < nc-1 ; j+=2) {
    for(i=0; i < nr-1 ; i+=2) {
      att=a[i]; bt=b[j];
      at1=a[i+1]; bt1=b[j+1];
      if(add) {
        if(tc) {
          t00 = c[j][i];
          t01 = c[j+1][i];
          t10 = c[j][i+1];
          t11 = c[j+1][i+1];
          }
        else {
          t00 = c[i][j];
          t01 = c[i][j+1];
          t10 = c[i+1][j];
          t11 = c[i+1][j+1];
          }
        }
      else
        t00=t01=t10=t11=0.0;
      for(k=nl; k ; k--,att++,bt++,at1++,bt1++) {
        t00 += *att * *bt;
        t01 += *att * *bt1;
        t10 += *at1 * *bt;
        t11 += *at1 * *bt1;
        }
      if(tc) {
        c[j][i]=t00;
        c[j+1][i]=t01;
        c[j][i+1]=t10;
        c[j+1][i+1]=t11;
        }
      else {
        c[i][j]=t00;
        c[i][j+1]=t01;
        c[i+1][j]=t10;
        c[i+1][j+1]=t11;
        }
      }
    if(odd_nr) {
      att=a[i]; bt=b[j];
      bt1=b[j+1];
      if(add) {
        if(tc) {
          t00 = c[j][i];
          t01 = c[j+1][i];
          }
        else {
          t00 = c[i][j];
          t01 = c[i][j+1];
          }
        }
      else t00=t01=0.0;
      for(k= nl; k ; k--,att++,bt++,bt1++) {
        t00 += *att * *bt;
        t01 += *att * *bt1;
        }
      if(tc) {
        c[j][i]=t00;
        c[j+1][i]=t01;
        }
      else {
        c[i][j]=t00;
        c[i][j+1]=t01;
        }
      }
    }
  if(odd_nc) {
    for(i=0; i < nr-1 ; i+=2) {
      att=a[i]; bt=b[j];
      at1=a[i+1];
      if(add) {
        if(tc) {
          t00 = c[j][i];
          t10 = c[j][i+1];
          }
        else {
          t00 = c[i][j];
          t10 = c[i+1][j];
          }
        }
      else t00=t10=0.0;
      for(k= nl; k ; k--,att++,bt++,at1++) {
        t00 += *att * *bt;
        t10 += *at1 * *bt;
        }
      if(tc) {
        c[j][i]=t00;
        c[j][i+1]=t10;
        }
      else {
        c[i][j]=t00;
        c[i+1][j]=t10;
        }
      }
    if(odd_nr) {
      att=a[i]; bt=b[j];
      if(add) t00 = (tc) ? c[j][i] : c[i][j];
      else t00=0.0;
      for(k=nl; k ; k--,att++,bt++) t00 += *att * *bt;
      if(tc) c[j][i]=t00;
      else c[i][j]=t00;
      }
    }

  if(ta) {
      cmat_transpose_matrix(a,nr,nl);
      if (old_a) {
          free(a);
          a = old_a;
        }
      cmat_matrix_pointers(a,a[0],nr,nl);
    }
  if(!tb) {
      cmat_transpose_matrix(b,nc,nl);
      if (old_b) {
          free(b);
          b = old_b;
        }
      cmat_matrix_pointers(b,b[0],nl,nc);
    }
  }

/*
 * a is symmetric (na,na) in a triangular storage format
 * b is rectangular (na,nb)
 * a (+)= b * transpose(b) (+= if add)
 */
void
cmat_symmetric_mxm(double**a,int na, /* a is (na,na) */
                   double**b,int nb, /* b is (na,nb) */
                   int add)
{
  int i,j,k;
  for (i=0; i tol) diagonal=0;
      }
    }

  if (diagonal) {
    for(i=0; i < n; i++) {
      evals[i] = a[i][i];
      evecs[i][i] = 1.0;

      for(j=0; j < i; j++) {
        evecs[i][j] = evecs[j][i] = 0.0;
        }
      }
    eigsort(n,evals,evecs);
    return;
    }

  fv1 = (double*) malloc(sizeof(double)*n);
  if (!fv1) {
    fprintf(stderr,"cmat_diag: malloc fv1 failed\n");
    abort();
  }

  for(i=0; i < n; i++) {
      for(j=0; j <= i; j++) {
          evecs[i][j] = evecs[j][i] = a[i][j];
        }
    }

  tred2(n,evecs,evals,fv1,1);

  cmat_transpose_square_matrix(evecs,n);
  tqli(n,evals,evecs,fv1,1,tol);
  cmat_transpose_square_matrix(evecs,n);

  eigsort(n,evals,evecs);

  free(fv1);
  }

#define dsign(a,b) (((b) >= 0.0) ? fabs(a) : -fabs(a))

static void
tred2(int n,double** a,double* d,double* e,int matz)
{
  int i,j,k,l;
  double f,g,h,hh,scale,scale_inv,h_inv;
  if (n == 1) return;

  for(i=n-1; i > 0; i--) {
    l = i-1;
    h = 0.0;
    scale = 0.0;
    if(l) {
      for(k=0; k <= l; k++) scale += fabs(a[i][k]);
      if (scale == 0.0) e[i] = a[i][l];
      else {
        scale_inv=1.0/scale;
        for (k=0; k <= l; k++) {
          a[i][k] *= scale_inv;
          h += a[i][k]*a[i][k];
          }
        f=a[i][l];
        g= -(dsign(sqrt(h),f));
        e[i] = scale*g;
        h -= f*g;
        a[i][l] = f-g;
        f = 0.0;
        h_inv=1.0/h;
        for (j=0; j <= l; j++) {
          if (matz) a[j][i] = a[i][j]*h_inv;
          g = 0.0;
          for (k=0; k <= j; k++) g += a[j][k]*a[i][k];
          if (l > j) for (k=j+1; k <= l; k++) g += a[k][j]*a[i][k];
          e[j] = g*h_inv;
          f += e[j]*a[i][j];
          }
        hh = f/(h+h);
        for (j=0; j <= l; j++) {
          f = a[i][j];
          g = e[j] - hh*f;
          e[j] = g;
          for (k=0; k <= j; k++) a[j][k] -= (f*e[k] + g*a[i][k]);
          }
        }
      }
    else {
      e[i] = a[i][l];
      }
    d[i] = h;
    }
  if(matz) d[0] = 0.0;
  e[0] = 0.0;

  for(i=0; i < n; i++) {
    l = i-1;
    if (matz) {
      if(d[i]) {
        for(j=0; j <= l; j++) {
          g = 0.0;
          for(k=0; k <= l; k++) g += a[i][k]*a[k][j];
          for(k=0; k <= l; k++) a[k][j] -= g*a[k][i];
          }
        }
      }
    d[i] = a[i][i];
    if(matz) {
      a[i][i] = 1.0;
      if(l >= 0) for (j=0; j<= l; j++) a[i][j] = a[j][i] = 0.0;
      }
    }
  }

static void
tqli(int n, double* d, double** z, double* e, int matz, double toler)
{
  register int k;
  int i,l,m,iter;
  double g,r,s,c,p,f,b;
  double azi;

  f=0.0;
  if (n == 1) {
    d[0]=z[0][0];
    z[0][0] = 1.0;
    return;
    }

  for (i=1; i < n ; i++) e[i-1] = e[i];
  e[n-1] = 0.0;
  for (l=0; l < n; l++) {
    iter = 0;
L1:
    for (m=l; m < n-1;m++) if (fabs(e[m]) < toler) goto L2;
    m=n-1;
L2:
    if (m != l) {
      if (iter++ == 30) {
        fprintf (stderr,"tqli not converging %d %g\n",l,e[l]);
        continue;
        }

      g = (d[l+1]-d[l])/(2.0*e[l]);
      r = sqrt(g*g + 1.0);
      g = d[m] - d[l] + e[l]/((g + dsign(r,g)));
      s=1.0;
      c=1.0;
      p=0.0;
      for (i=m-1; i >= l; i--) {
        f = s*e[i];
        b = c*e[i];
        if (fabs(f) >= fabs(g)) {
          c = g/f;
          r = sqrt(c*c + 1.0);
          e[i+1] = f*r;
          s=1.0/r;
          c *= s;
          }
        else {
          s = f/g;
          r = sqrt(s*s + 1.0);
          e[i+1] = g*r;
          c = 1.0/r;
          s *= c;
          }
        g = d[i+1] - p;
        r = (d[i]-g)*s + 2.0*c*b;
        p = s*r;
        d[i+1] = g+p;
        g = c*r-b;

        if (matz) {
          double *zi = z[i];
          double *zi1 = z[i+1];
          for (k=n; k ; k--,zi++,zi1++) {
            azi = *zi;
            f = *zi1;
            *zi1 = azi*s + c*f;
            *zi = azi*c - s*f;
            }
          }
        }

      d[l] -= p;
      e[l] = g;
      e[m] = 0.0;
      goto L1;
      }
    }
  }

static void
eigsort(int n, double* d, double** v)
{
  int i,j,k;
  double p;

  for(i=0; i < n-1 ; i++) {
    k=i;
    p=d[i];
    for(j=i+1; j < n; j++) {
      if(d[j] < p) {
        k=j;
        p=d[j];
        }
      }
    if(k != i) {
      d[k]=d[i];
      d[i]=p;
      for(j=0; j < n; j++) {
        p=v[j][i];
        v[j][i]=v[j][k];
        v[j][k]=p;
        }
      }
    }
  }

void
cmat_schmidt(double **C, double *S, int nrow, int nc)
{
  int i,j,ij;
  int m;
  double vtmp;
  double *v = (double*) malloc(sizeof(double)*nrow);

  if (!v) {
    fprintf(stderr,"cmat_schmidt: could not malloc v(%d)\n",nrow);
    abort();
  }
  
  for (m=0; m < nc; m++) {
    v[0] = C[0][m] * S[0];

    for (i=ij=1; i < nrow; i++) {
      for (j=0,vtmp=0.0; j < i; j++,ij++) {
        vtmp += C[j][m]*S[ij];
        v[j] += C[i][m]*S[ij];
      }
      v[i] = vtmp + C[i][m]*S[ij];
      ij++;
    }

    for (i=0,vtmp=0.0; i < nrow; i++)
      vtmp += v[i]*C[i][m];

    if (!vtmp) {
      fprintf(stderr,"cmat_schmidt: bogus\n");
      abort();
    }

    if (vtmp < 1.0e-15)
      vtmp = 1.0e-15;

    vtmp = 1.0/sqrt(vtmp);
    
    for (i=0; i < nrow; i++) {
      v[i] *= vtmp;
      C[i][m] *= vtmp;
    }

    if (m < nc-1) {
      for (i=m+1,vtmp=0.0; i < nc; i++) {
        for (j=0,vtmp=0.0; j < nrow; j++)
          vtmp += v[j] * C[j][i];
        for (j=0; j < nrow; j++)
          C[j][i] -= vtmp * C[j][m];
      }
    }
  }
}

/* Returns the number of linearly independent vectors
   orthogonal wrt S. */
int
cmat_schmidt_tol(double **C, double *S, int nrow, int ncol,
                 double tolerance, double *res)
{
  int i,j,ij;
  int m;
  double vtmp;
  int northog = 0;
  double *v = (double*) malloc(sizeof(double)*nrow);

  if (res) *res = 1.0;

  if (!v) {
    fprintf(stderr,"cmat_schmidt_tol: could not malloc v(%d)\n",nrow);
    abort();
  }

  /* Orthonormalize the columns of C wrt S. */
  for (m=0; m < ncol; m++) {
    v[0] = C[0][m] * S[0];

    for (i=ij=1; i < nrow; i++) {
      for (j=0,vtmp=0.0; j < i; j++,ij++) {
        vtmp += C[j][m]*S[ij];
        v[j] += C[i][m]*S[ij];
      }
      v[i] = vtmp + C[i][m]*S[ij];
      ij++;
    }

    for (i=0,vtmp=0.0; i < nrow; i++)
      vtmp += v[i]*C[i][m];

    if (vtmp < tolerance) continue;

    if (res && (m == 0 || vtmp < *res)) *res = vtmp;

    vtmp = 1.0/sqrt(vtmp);
    
    for (i=0; i < nrow; i++) {
      v[i] *= vtmp;
      C[i][northog] = C[i][m] * vtmp;
    }

    for (i=m+1,vtmp=0.0; i < ncol; i++) {
        for (j=0,vtmp=0.0; j < nrow; j++)
            vtmp += v[j] * C[j][i];
        for (j=0; j < nrow; j++)
            C[j][i] -= vtmp * C[j][northog];
      }
    northog++;
  }
  return northog;
}
����������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/cmatrix.h�������������������������������������������������������������0000644�0013352�0000144�00000005655�07333615143�017267� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������/*
 * cmatrix.h
 *
 * Copyright (C) 1996 Limit Point Systems, Inc.
 *
 * Author: Curtis Janssen 
 * Maintainer: LPS
 *
 * This file is part of the SC Toolkit.
 *
 * The SC Toolkit is free software; you can redistribute it and/or modify
 * it under the terms of the GNU Library General Public License as published by
 * the Free Software Foundation; either version 2, or (at your option)
 * any later version.
 *
 * The SC Toolkit is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU Library General Public License for more details.
 *
 * You should have received a copy of the GNU Library General Public License
 * along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
 * the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
 *
 * The U.S. Government is granted a limited license as per AL 91-7.
 */

#ifndef _math_scmat_cmatrix_h
#define _math_scmat_cmatrix_h

#ifdef __cplusplus
extern "C" {
#endif
    
/* These routines work in terms of simple arrays.  No testing is done
 * on the input.
 */
    double cmat_determ(double**matrix,int sym,int dim);
    double cmat_invert(double**matrix,int sym,int dim);
    double cmat_solve_lin(double**,int sym,double*,int dim);
    void cmat_mxm(double**a,int transpose_a,
                  double**b,int transpose_b,
                  double**c,int transpose_c,
                  int nrow, int nlink, int ncol,
                  int add);
    void cmat_symmetric_mxm(double**a,int na, /* a is (na,na) */
                            double**b,int nb, /* b is (na,nb) */
                            int add);
    void cmat_transform_symmetric_matrix(double**a,int na, /* a is (na,na) */
                                         double**b,int nb, /* b is (nb,nb) */
                                         double**c,        /* c is (na,nb) */
                                         int add);
    void cmat_transform_diagonal_matrix(double**a,int na, /* a is (na,na) */
                                        double*b,int nb,  /* b is (nb,nb) */
                                        double**c,        /* c is (na,nb) */
                                        int add);
    double** cmat_new_square_matrix(int n);
    double** cmat_new_rect_matrix(int n,int m);
    void cmat_delete_matrix(double**matrix);
    void cmat_transpose_square_matrix(double**matrix,int n);
    void cmat_transpose_matrix(double**a,int nrow,int ncol);
    void cmat_matrix_pointers(double**ptrs,double*matrix,int nrow, int ncol);
    void cmat_diag(double**symm_a, double*evals, double**evecs, int n,
                   int matz, double tol);
    void cmat_schmidt(double **rows, double *S, int nrow, int nc);
    int cmat_schmidt_tol(double **C, double *S, int nrow, int ncol,
                         double tolerance, double *res);


#ifdef __cplusplus
}
#endif

#endif
�����������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/dim.cc����������������������������������������������������������������0000644�0013352�0000144�00000021273�07452522326�016523� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// dim.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

static void
fail(const char *s)
{
  ExEnv::errn() << indent << "math/scmat/dim.cc: " << s << endl;
  abort();
}

/////////////////////////////////////////////////////////////////////////////
// SCBlockInfo member functions

static ClassDesc SCBlockInfo_cd(
  typeid(SCBlockInfo),"SCBlockInfo",1,"public SavableState",
  0, create, create);

SCBlockInfo::SCBlockInfo(int n, int nblocks, const int *blocksizes):
  subdims_(0)
{
  n_ = n;
  nblocks_ = nblocks;
  size_ = 0;

  if (n_ == 0) nblocks_ = 0;

  if (n_ != 0 && nblocks_ == 0) {
      nblocks_ = 1;
      size_ = new int[1];
      size_[0] = n;
    }
  else if (nblocks_ == 0) {
      size_ = 0;
    }
  else {
      int i;
      size_ = new int[nblocks_];
      if (blocksizes) {
          for (i=0; i&keyval):
  subdims_(0)
{
  nblocks_ = keyval->count("sizes");
  n_ = 0;
  size_ = new int[nblocks_];
  for (int i=0; iintvalue("sizes",i);
      n_ += size_[i];
    }
  int nsubdims = keyval->count("subdims");
  if (nsubdims) {
      if (nblocks_ != 0 && nsubdims != nblocks_) {
          fail("SCBlockInfo(const Ref&): nsubdims != nblocks");
        }
      subdims_ = new RefSCDimension[nsubdims];
      for (int i=0; idescribedclassvalue("subdims",i);
        }
      if (nblocks_ == 0) {
          delete[] size_;
          size_ = new int[nsubdims];
          for (int i=0; in_) return 0;
  if (nblocks_ != bi->nblocks_) return 0;
  int i;
  for (i=0; istart_[i]) return 0;
    }
  if (subdims_) {
      if (bi->subdims_) {
          for (i=0; isubdims_[i].nonnull()) {
                      if (!subdims_[i]->equiv(bi->subdims_[i])) return 0;
                    }
                  else return 0;
                }
              else if (bi->subdims_[i].nonnull()) return 0;
            }
        }
      else {
          return 0;
        }
    }
  else if (bi->subdims_) {
      return 0;
    }
  return 1;
}

void
SCBlockInfo::elem_to_block(int elem, int &block, int &offset)
{
  for (int i=nblocks_-1; i>=0; i--) {
      if (start_[i] <= elem) {
          block = i;
          offset = elem-start_[i];
          return;
        }
    }
  fail("SCBlockInfo::elem_to_block: couldn't find block");
}

SCBlockInfo::~SCBlockInfo()
{
  delete[] start_;
  delete[] size_;
  delete[] subdims_;
}

RefSCDimension
SCBlockInfo::subdim(int i)
{
  if (i >= nblocks_ || i < 0) {
      fail("SCBlockInfo::subdim: bad block index");
    }
  if (!subdims_) return 0;
  return subdims_[i];
}

void
SCBlockInfo::set_subdim(int i, const RefSCDimension &dim)
{
  if (!subdims_) {
      subdims_ = new RefSCDimension[nblocks_];
    }
  if (i >= nblocks_ || i < 0) {
      fail("SCBlockInfo::set_subdim: bad block index");
    }
  if (size(i) != dim.n()) {
      fail("SCBlockInfo::set_subdim: size mismatch");
    }
  subdims_[i] = dim;
}

void
SCBlockInfo::print(ostream&o) const
{
  indent(o); o << "nblocks = " << nblocks_ << endl;
  indent(o); o << "sizes =";
  for (int i=0; i, create);

SCDimension::SCDimension(const char* name):
  n_(0)
{
  if (name) name_ = strcpy(new char[strlen(name)+1], name);
  else name_ = 0;
}

SCDimension::SCDimension(int n, const char* name):
  n_(n)
{
  if (name) name_ = strcpy(new char[strlen(name)+1], name);
  else name_ = 0;
  blocks_ = new SCBlockInfo(n, 1);
}

SCDimension::SCDimension(const Ref& b, const char* name):
  n_(b->nelem()), blocks_(b)
{
  if (name) name_ = strcpy(new char[strlen(name)+1], name);
  else name_ = 0;
}

SCDimension::SCDimension(int n,
                         int nblocks, const int *blocksizes,
                         const char* name):
  n_(n)
{
  if (name) name_ = strcpy(new char[strlen(name)+1], name);
  else name_ = 0;
  blocks_ = new SCBlockInfo(n, nblocks, blocksizes);
}

SCDimension::SCDimension(const Ref& keyval)
{
  blocks_ << keyval->describedclassvalue("blocks");
  n_ = keyval->intvalue("n");
  if (blocks_.null()) {
      if (keyval->error() != KeyVal::OK) {
          fail("SCDimension(const Ref&): missing input");
        }
      blocks_ = new SCBlockInfo(n_);
    }
  else {
      if (n_ != 0 && n_ != blocks_->nelem()) {
          fail("SCDimension(const Ref&): inconsistent sizes");
        }
      n_ = blocks_->nelem();
    }
  name_ = keyval->pcharvalue("name");
}

SCDimension::SCDimension(StateIn&s):
  SavableState(s)
{
  s.getstring(name_);
  s.get(n_);
  blocks_ << SavableState::restore_state(s);
}

void
SCDimension::save_data_state(StateOut&s)
{
  s.putstring(name_);
  s.put(n_);
  SavableState::save_state(blocks_.pointer(), s);
}

SCDimension::~SCDimension()
{
  if (name_) delete[] name_;
}

int
SCDimension::equiv(const SCDimension *a) const
{
  if (n_ != a->n_) return 0;

  if (!blocks_->equiv(a->blocks_)) return 0;

  return 1;
}

void
SCDimension::print(ostream&o) const
{
  indent(o); o << "n = " << n_;
  if (name_) {
      o << ", name = " << name_;
    }
  o << endl;
  incindent(o);
  if (blocks_.nonnull()) blocks_->print(o);
  decindent(o);
}

/////////////////////////////////////////////////////////////////////////////
// RefSCDimension member functions

void
RefSCDimension::print(ostream&o) const
{
  if (null()) { indent(o); o << "n = 0" << endl; }
  else pointer()->print(o);
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/dim.h�����������������������������������������������������������������0000644�0013352�0000144�00000014230�07452522326�016360� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// dim.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma interface
#endif

#ifndef _math_scmat_dim_h
#define _math_scmat_dim_h

#include 
#include 

namespace sc {

class RefSCDimension;
/** SCBlockInfo contains blocking information for the SCDimension class.
    There are really two ways that it can contain blocking information.  In
    the first way, a vector of block offsets and block sizes is stored.
    The second method is only used by those specializations created by the
    BlockedSCMatrixKit class.  In this method the blocking information is
    stored as subdimensions of type SCDimension.  If both methods are used,
    they must be used consistently.  That is, the number, sizes, and order
    of the blocks must match the number, sizes, and order of the
    SCDimension objects.  */
class SCBlockInfo: public SavableState {
  protected:
    int n_;
    int nblocks_;
    int *start_;
    int *size_;
    RefSCDimension *subdims_;
    void init_start();
  public:
    /// Create a SCBlockInfo object.
    SCBlockInfo(int n, int nblocks = 0, const int *blocksizes = 0);
    SCBlockInfo(StateIn&);
    /** The KeyVal constructor.
        


        
sizes
 This is a vector giving the size of each
        subblock.  There is no default.

        
subdims
 If this vector is given there is must be
        entry for each entry in the sizes vector.  Each entry is an
        SCDimension object.  The default is to not store subdimension
        information.

        
 */
    SCBlockInfo(const Ref& keyval);

    ~SCBlockInfo();
    void save_data_state(StateOut&);

    /// Return nonzero if this is equivalent to bi.
    int equiv(SCBlockInfo *bi);
    /// Return the total number of elements.
    int nelem() const { return n_; }
    /// Return the number of blocks.
    int nblock() const { return nblocks_; }
    /// Return the starting index for block i.
    int start(int i) const { return start_[i]; }
    /// Return the size of block i.
    int size(int i) const { return size_[i]; }
    ///  Return the last index + 1 for block i.
    int fence(int i) const { return start_[i] + size_[i]; }

    void elem_to_block(int i, int &block, int &offset);

    /// Retreive subdimension information.
    RefSCDimension subdim(int i);
    /** Set subdimension information.  The dimension dim and index i must
        be consistent with the nblocks and blocksizes information given to
        the constructor. */
    void set_subdim(int i, const RefSCDimension &dim);

    /// Print the object to the stream o.
    void print(std::ostream&o=ExEnv::out0()) const;
};


/** The SCDimension class is used to determine the size and blocking of
    matrices.  The blocking information is stored by an object of class
    SCBlockInfo.  */
class SCDimension: public SavableState {
  protected:
    char *name_;
    int n_;
    Ref blocks_;
    SCDimension(const char* name = 0);
  public:
    /** Create a dimension with an optional name.  The name is a copy of
        the '0' terminated string name. */
    SCDimension(int n, const char* name = 0);
    SCDimension(const Ref&, const char *name = 0);
    SCDimension(int n, int nblocks, const int *blocksizes = 0,
                const char* name = 0);
    /** The KeyVal constructor.
        


        
n
 This gives size of the dimension.  One of n or
        blocks is required.

        
blocks
 The block information for the dimension can
        be given as a SCBlockInfo object.  One of n or blocks is required.

        
 */
    SCDimension(const Ref&);
    SCDimension(StateIn&s);

    ~SCDimension();
    void save_data_state(StateOut&);

    /// Test to see if two dimensions are equivalent.
    int equiv(const SCDimension*) const;
    
    /// Return the dimension.
    int n() const { return n_; }
    /** Return the name of the dimension.  If no name was given to the
        constructor, then return 0. */
    const char* name() const { return name_; }

    /// Return the blocking information for this dimension.
    Ref blocks() { return blocks_; }

    /// Print information about this dimension to o.
    void print(std::ostream&o=ExEnv::out0()) const;
};

/** The RefSCDimension class is a smart pointer to an SCDimension
    specialization. */
class RefSCDimension: public Ref {
    // standard overrides
  public:
    /** Initializes the dimension pointer to 0.  The
        reference must be initialized before it is used. */
    RefSCDimension();
    /// Make this and d refer to the same SCDimension.
    RefSCDimension(const RefSCDimension& d);
    /// Make this refer to d.
    RefSCDimension(SCDimension *d);

    ~RefSCDimension();
    /// Make this refer to d.
    RefSCDimension& operator=(SCDimension* d);

    RefSCDimension& operator<<(RefCount*);
    RefSCDimension& operator<<(const RefBase &);
    /// Make this and d refer to the same SCDimension.
    RefSCDimension& operator=(const RefSCDimension & d);

    // dimension specific functions
  public:
    /// Return the dimension.
    operator int() const;
    int n() const;

    void print(std::ostream&o=ExEnv::out0()) const;
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/math/scmat/dist.cc0000644001335200001440000001132307452522326016710 0ustar  cljanssusers//
// dist.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 

#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

/////////////////////////////////////////////////////////////////////////////
// DistSCMatrixKit member functions

static ClassDesc DistSCMatrixKit_cd(
  typeid(DistSCMatrixKit),"DistSCMatrixKit",1,"public SCMatrixKit",
  0, create, 0);

DistSCMatrixKit::DistSCMatrixKit(const Ref &grp)
{
  // if grp is nonnull, then reset grp_ (it gets set to the default in the
  // default SCMatrixKit constructor
  if (grp.nonnull())
    grp_ = grp;
}

DistSCMatrixKit::DistSCMatrixKit(const Ref& keyval):
  SCMatrixKit(keyval)
{
}

DistSCMatrixKit::~DistSCMatrixKit()
{
}

SCMatrix*
DistSCMatrixKit::matrix(const RefSCDimension&d1, const RefSCDimension&d2)
{
  return new DistSCMatrix(d1,d2,this);
}

SymmSCMatrix*
DistSCMatrixKit::symmmatrix(const RefSCDimension&d)
{
  return new DistSymmSCMatrix(d,this);
}

DiagSCMatrix*
DistSCMatrixKit::diagmatrix(const RefSCDimension&d)
{
  return new DistDiagSCMatrix(d,this);
}

SCVector*
DistSCMatrixKit::vector(const RefSCDimension&d)
{
  return new DistSCVector(d,this);

}

/////////////////////////////////////////////////////////////////////////////
// DistSCMatrixKit member functions

DistSCMatrixListSubblockIter::DistSCMatrixListSubblockIter(
    Access access,
    const Ref &list,
    const Ref &grp
    ):
  SCMatrixListSubblockIter(access, list->deepcopy()),
  grp_(grp),
  out_(grp),
  in_(grp),
  step_(0),
  locallist_(list)
{
  if (access == Write) {
      ExEnv::errn() << indent
           << "DistSCMatrixListSubblockIter: write access not allowed"
           << endl;
      abort();
    }

  if (grp->n() == 1) return;

  out_.target(grp->me() == grp->n()-1 ? 0: grp->me()+1);
  in_.source(grp->me() == 0 ? grp->n()-1: grp->me()-1);

  out_.copy_references();
}

void
DistSCMatrixListSubblockIter::begin()
{
  if (step_ == grp_->n()) step_ = 0;
  else if (step_ != 0) {
      ExEnv::errn() << indent << "DistSCMatrixListSubblockIter::begin(): "
           << "step != 0: tried to begin in middle of iteration"
           << endl;
      abort();
    }
  SCMatrixListSubblockIter::begin();
  maybe_advance_list();
}

void
DistSCMatrixListSubblockIter::maybe_advance_list()
{
  while (!ready() && grp_->n() > 1 && step_ < grp_->n() - 1) {
      advance_list();
    }
}

void
DistSCMatrixListSubblockIter::advance_list()
{
  SavableState::save_state(list_.pointer(), out_);
  out_.flush();
  list_ << SavableState::restore_state(in_);
  SCMatrixListSubblockIter::begin();
  step_++;
}

void
DistSCMatrixListSubblockIter::next()
{
  SCMatrixListSubblockIter::next();
  maybe_advance_list();
}

DistSCMatrixListSubblockIter::~DistSCMatrixListSubblockIter()
{
  if (access_ == Accum) {
      while (step_%grp_->n() != 0) {
          advance_list();
        }
      SCMatrixBlockListIter i1, i2;
      for (i1=list_->begin(),i2=locallist_->begin();
           i1!=list_->end() && i2!=locallist_->end();
           i1++,i2++) {
          int n = i1.block()->ndat();
          if (n != i2.block()->ndat()) {
              ExEnv::errn() << indent
                   << "DistSCMatrixListSubblockIter: block mismatch: "
                   << "internal error" << endl;
              abort();
            }
          double *dat1 = i1.block()->dat();
          double *dat2 = i2.block()->dat();
          for (int i=0; i
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma interface
#endif

#ifndef _math_scmat_dist_h
#define _math_scmat_dist_h

#include 
#include 

#include 
#include 
#include 

namespace sc {

/** The DistSCMatrixKit produces matrices that work in a many processor
environment.  The matrix is distributed across all nodes. */
class DistSCMatrixKit: public SCMatrixKit {
  public:
    DistSCMatrixKit(const Ref &grp = 0);
    DistSCMatrixKit(const Ref&);
    ~DistSCMatrixKit();
    SCMatrix* matrix(const RefSCDimension&,const RefSCDimension&);
    SymmSCMatrix* symmmatrix(const RefSCDimension&);
    DiagSCMatrix* diagmatrix(const RefSCDimension&);
    SCVector* vector(const RefSCDimension&);
};


class DistSCVector: public SCVector {
    friend class DistSCMatrix;
    friend class DistSymmSCMatrix;
    friend class DistDiagSCMatrix;
  protected:
    Ref blocklist;

    void init_blocklist();
    double *find_element(int i) const;
    int element_to_node(int i) const;
    int block_to_node(int) const;
    Ref block_to_block(int) const;
    void error(const char *);
  public:
    DistSCVector(const RefSCDimension&, DistSCMatrixKit*);
    ~DistSCVector();
    void assign_p(const double*);
    void assign_v(SCVector*a);
    void convert(double* v) const;
    void convert(SCVector *);

    void set_element(int,double);
    void accumulate_element(int,double);
    double get_element(int) const;
    void accumulate(const SCVector*);
    void accumulate(const SCMatrix*m);
    double scalar_product(SCVector*);
    void accumulate_product_rv(SCMatrix *, SCVector *);
    void element_op(const Ref&);
    void element_op(const Ref&,
                    SCVector*);
    void element_op(const Ref&,
                    SCVector*,SCVector*);
    void vprint(const char* title=0,
                std::ostream& out=ExEnv::out0(), int =10) const;

    Ref local_blocks(SCMatrixSubblockIter::Access);
    Ref all_blocks(SCMatrixSubblockIter::Access);

    Ref skit();
};

class DistSCMatrix: public SCMatrix {
    friend class DistSymmSCMatrix;
    friend class DistDiagSCMatrix;
    friend class DistSCVector;
  protected:
    Ref blocklist;

    int vecoff;
    int nvec;
    double **vec;
  protected:
    // utility functions
    void init_blocklist();
    void error(const char *);
    double *find_element(int i, int j) const;
    int element_to_node(int i, int j) const;
    int block_to_node(int,int) const;
    Ref block_to_block(int, int) const;
    Ref rowblocks() const { return d1->blocks(); }
    Ref colblocks() const { return d2->blocks(); }
    
    enum VecOp {CopyFromVec, CopyToVec, AccumFromVec, AccumToVec};
    enum Form { Row, Col } form;
    void create_vecform(Form, int nvec = -1);
    void delete_vecform();
    void vecform_op(VecOp op, int *ivec = 0);
    void vecform_zero();
  public:
    DistSCMatrix(const RefSCDimension&, const RefSCDimension&,
                 DistSCMatrixKit*);
    ~DistSCMatrix();

    // implementations and overrides of virtual functions
    double get_element(int,int) const;
    void set_element(int,int,double);
    void accumulate_element(int,int,double);
    SCMatrix * get_subblock(int,int,int,int);
    void assign_subblock(SCMatrix*, int,int,int,int,int=0,int=0);
    void accumulate_subblock(SCMatrix*, int,int,int,int,int=0,int=0);
    SCVector * get_row(int i);
    SCVector * get_column(int i);
    void assign_row(SCVector *v, int i);
    void assign_column(SCVector *v, int i);
    void accumulate_row(SCVector *v, int i);
    void accumulate_column(SCVector *v, int i);

    void accumulate_outer_product(SCVector*,SCVector*);
    void accumulate_product_rr(SCMatrix*,SCMatrix*);
    void accumulate(const SCMatrix*);
    void accumulate(const SymmSCMatrix*);
    void accumulate(const DiagSCMatrix*);
    void accumulate(const SCVector*);
    void transpose_this();
    double invert_this();
    double solve_this(SCVector*);
    double determ_this();
    double trace();
    void gen_invert_this();
    void schmidt_orthog(SymmSCMatrix*,int);
    int schmidt_orthog_tol(SymmSCMatrix*, double tol, double *res=0);
    void element_op(const Ref&);
    void element_op(const Ref&,
                    SCMatrix*);
    void element_op(const Ref&,
                    SCMatrix*,SCMatrix*);
    void vprint(const char* title=0,
                std::ostream& out=ExEnv::out0(), int =10);
    void vprint(const char* title=0,
                std::ostream& out=ExEnv::out0(), int =10) const;

    Ref local_blocks(SCMatrixSubblockIter::Access);
    Ref all_blocks(SCMatrixSubblockIter::Access);

    Ref skit();
};

class DistSymmSCMatrix: public SymmSCMatrix {
    friend class DistSCMatrix;
    friend class DistDiagSCMatrix;
    friend class DistSCVector;
  protected:
    Ref blocklist;
  protected:
    // utility functions
    void init_blocklist();
    double *find_element(int i, int j) const;
    int element_to_node(int i, int j) const;
    int block_to_node(int,int) const;
    Ref block_to_block(int, int) const;

    void error(const char *msg);
  public:
    DistSymmSCMatrix(const RefSCDimension&, DistSCMatrixKit*);
    ~DistSymmSCMatrix();

    // implementations and overrides of virtual functions
    double get_element(int,int) const;
    void set_element(int,int,double);
    void accumulate_element(int,int,double);

    SCMatrix * get_subblock(int,int,int,int);
    SymmSCMatrix * get_subblock(int,int);
    void assign_subblock(SCMatrix*, int,int,int,int);
    void assign_subblock(SymmSCMatrix*, int,int);
    void accumulate_subblock(SCMatrix*, int,int,int,int);
    void accumulate_subblock(SymmSCMatrix*, int,int);
    SCVector * get_row(int i);
    void assign_row(SCVector *v, int i);
    void accumulate_row(SCVector *v, int i);

    void accumulate_product_rr(SCMatrix*,SCMatrix*);
    void accumulate(const SymmSCMatrix*);
    double invert_this();
    double solve_this(SCVector*);
    double trace();
    double determ_this();
    void gen_invert_this();

    void diagonalize(DiagSCMatrix*,SCMatrix*);
    void accumulate_symmetric_sum(SCMatrix*);
    void element_op(const Ref&);
    void element_op(const Ref&,
                    SymmSCMatrix*);
    void element_op(const Ref&,
                    SymmSCMatrix*,SymmSCMatrix*);

    virtual void convert_accumulate(SymmSCMatrix*);

    Ref local_blocks(SCMatrixSubblockIter::Access);
    Ref all_blocks(SCMatrixSubblockIter::Access);

    Ref skit();
};

class DistDiagSCMatrix: public DiagSCMatrix {
    friend class DistSCMatrix;
    friend class DistSymmSCMatrix;
    friend class DistSCVector;
  protected:
    Ref blocklist;

    void init_blocklist();
    double *find_element(int i) const;
    int element_to_node(int i) const;
    int block_to_node(int) const;
    Ref block_to_block(int) const;
    void error(const char *msg);
  public:
    DistDiagSCMatrix(const RefSCDimension&, DistSCMatrixKit*);
    ~DistDiagSCMatrix();

    // implementations and overrides of virtual functions
    double get_element(int) const;
    void set_element(int,double);
    void accumulate_element(int,double);
    void accumulate(const DiagSCMatrix*);
    double invert_this();
    double determ_this();
    double trace();
    void gen_invert_this();

    void element_op(const Ref&);
    void element_op(const Ref&,
                    DiagSCMatrix*);
    void element_op(const Ref&,
                    DiagSCMatrix*,DiagSCMatrix*);

    Ref local_blocks(SCMatrixSubblockIter::Access);
    Ref all_blocks(SCMatrixSubblockIter::Access);

    Ref skit();
};

class DistSCMatrixListSubblockIter: public SCMatrixListSubblockIter {
  protected:
    Ref grp_;
    StateSend out_;
    StateRecv in_;
    int step_;
    Ref locallist_;

    void maybe_advance_list();
    void advance_list();
  public:
    DistSCMatrixListSubblockIter(Access,
                                 const Ref &locallist,
                                 const Ref &grp);
    void begin();
    void next();
    ~DistSCMatrixListSubblockIter();
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/distdiag.cc�����������������������������������������������������������0000644�0013352�0000144�00000021737�07452522326�017547� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// distdiag.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 

#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

#define DEBUG 0

/////////////////////////////////////////////////////////////////////////////
// DistDiagSCMatrix member functions

static ClassDesc DistDiagSCMatrix_cd(
  typeid(DistDiagSCMatrix),"DistDiagSCMatrix",1,"public DiagSCMatrix",
  0, 0, 0);

DistDiagSCMatrix::DistDiagSCMatrix(const RefSCDimension&a,DistSCMatrixKit*k):
  DiagSCMatrix(a,k)
{
  init_blocklist();
}

int
DistDiagSCMatrix::block_to_node(int i) const
{
  return (i)%messagegrp()->n();
}

Ref
DistDiagSCMatrix::block_to_block(int i) const
{
  int offset = i;
  int nproc = messagegrp()->n();

  if ((offset%nproc) != messagegrp()->me()) return 0;

  SCMatrixBlockListIter I;
  for (I=blocklist->begin(); I!=blocklist->end(); I++) {
      if (I.block()->blocki == i)
          return I.block();
    }

  ExEnv::errn() << indent
       << "DistDiagSCMatrix::block_to_block: internal error" << endl;
  abort();
  return 0;
}

double *
DistDiagSCMatrix::find_element(int i) const
{
  int bi, oi;
  d->blocks()->elem_to_block(i, bi, oi);

  if (DEBUG)
      ExEnv::outn() << messagegrp()->me() << ": "
                   << "find_element(" << i << "): "
                   << "block = " << bi << ", "
                   << "offset = " << oi
                   << endl;

  Ref blk; blk << block_to_block(bi);
  if (blk.nonnull()) {
      if (DEBUG)
          ExEnv::outn() << messagegrp()->me() << ": ndat = " << blk->ndat() << endl;
      if (oi >= blk->ndat()) {
          ExEnv::errn() << messagegrp()->me() << ": DistDiagSCMatrix::find_element"
               << ": internal error" << endl;
          abort();
        }
      return &blk->dat()[oi];
    }
  else {
      if (DEBUG)
          ExEnv::outn() << messagegrp()->me() << ": can't find" << endl;
      return 0;
    }
}

int
DistDiagSCMatrix::element_to_node(int i) const
{
  int bi, oi;
  d->blocks()->elem_to_block(i, bi, oi);

  return block_to_node(bi);
}

void
DistDiagSCMatrix::init_blocklist()
{
  int i;
  int nproc = messagegrp()->n();
  int me = messagegrp()->me();
  blocklist = new SCMatrixBlockList;
  SCMatrixBlock *b;
  for (i=0; iblocks()->nblock(); i++) {
      if (i%nproc != me) continue;
      b = new SCMatrixDiagBlock(d->blocks()->start(i),
                                d->blocks()->fence(i),
                                d->blocks()->start(i));
      b->blocki = i;
      b->blockj = i;
      blocklist->insert(b);
    }
}

DistDiagSCMatrix::~DistDiagSCMatrix()
{
}

double
DistDiagSCMatrix::get_element(int i) const
{
  double res;
  double *e = find_element(i);
  if (e) {
      res = *e;
      messagegrp()->bcast(res, messagegrp()->me());
    }
  else {
      messagegrp()->bcast(res, element_to_node(i));
    }
  return res;
}

void
DistDiagSCMatrix::set_element(int i,double a)
{
  double *e = find_element(i);
  if (e) {
      *e = a;
    }
}

void
DistDiagSCMatrix::accumulate_element(int i,double a)
{
  double *e = find_element(i);
  if (e) {
      *e += a;
    }
}

void
DistDiagSCMatrix::accumulate(const DiagSCMatrix*a)
{
  // make sure that the argument is of the correct type
  const DistDiagSCMatrix* la
    = require_dynamic_cast(a,"DistDiagSCMatrix::accumulate");

  // make sure that the dimensions match
  if (!dim()->equiv(la->dim())) {
      ExEnv::errn() << indent << "DistDiagSCMatrix::accumulate(SCMatrix*a): "
           << "dimensions don't match\n";
      abort();
    }

  SCMatrixBlockListIter i1, i2;
  for (i1=la->blocklist->begin(),i2=blocklist->begin();
       i1!=la->blocklist->end() && i2!=blocklist->end();
       i1++,i2++) {
      int n = i1.block()->ndat();
      if (n != i2.block()->ndat()) {
          ExEnv::errn() << indent << "DistDiagSCMatrix::accumulate "
               << "mismatch: internal error" << endl;
          abort();
        }
      double *dat1 = i1.block()->dat();
      double *dat2 = i2.block()->dat();
      for (int i=0; i I = local_blocks(SCMatrixSubblockIter::Read);
  double det = 1.0;
  for (I->begin(); I->ready(); I->next()) {
      int n = I->block()->ndat();
      double *data = I->block()->dat();
      for (int i=0; i gred;
  messagegrp()->reduce(&det, 1, gred);
  return det;
}

double
DistDiagSCMatrix::determ_this()
{
  Ref I = local_blocks(SCMatrixSubblockIter::Read);
  double det = 1.0;
  for (I->begin(); I->ready(); I->next()) {
      int n = I->block()->ndat();
      double *data = I->block()->dat();
      for (int i=0; i gred;
  messagegrp()->reduce(det, gred);
  return det;
}

double
DistDiagSCMatrix::trace()
{
  double ret=0.0;
  Ref I = local_blocks(SCMatrixSubblockIter::Read);
  for (I->begin(); I->ready(); I->next()) {
      int n = I->block()->ndat();
      double *data = I->block()->dat();
      for (int i=0; isum(ret);
  return ret;
}

void
DistDiagSCMatrix::gen_invert_this()
{
  Ref I = local_blocks(SCMatrixSubblockIter::Read);
  for (I->begin(); I->ready(); I->next()) {
      int n = I->block()->ndat();
      double *data = I->block()->dat();
      for (int i=0; i 1.0e-8)
              data[i] = 1.0/data[i];
          else
              data[i] = 0.0;
        }
    }
}

void
DistDiagSCMatrix::element_op(const Ref& op)
{
  SCMatrixBlockListIter i;
  for (i = blocklist->begin(); i != blocklist->end(); i++) {
      op->process_base(i.block());
    }
  if (op->has_collect()) op->collect(messagegrp());
}

void
DistDiagSCMatrix::element_op(const Ref& op,
                              DiagSCMatrix* m)
{
  DistDiagSCMatrix *lm
      = require_dynamic_cast(m,"DistDiagSCMatrix::element_op");

  if (!dim()->equiv(lm->dim())) {
      ExEnv::errn() << indent << "DistDiagSCMatrix: bad element_op\n";
      abort();
    }
  SCMatrixBlockListIter i, j;
  for (i = blocklist->begin(), j = lm->blocklist->begin();
       i != blocklist->end();
       i++, j++) {
      op->process_base(i.block(), j.block());
    }
  if (op->has_collect()) op->collect(messagegrp());
}

void
DistDiagSCMatrix::element_op(const Ref& op,
                              DiagSCMatrix* m,DiagSCMatrix* n)
{
  DistDiagSCMatrix *lm
      = require_dynamic_cast(m,"DistDiagSCMatrix::element_op");
  DistDiagSCMatrix *ln
      = require_dynamic_cast(n,"DistDiagSCMatrix::element_op");

  if (!dim()->equiv(lm->dim()) || !dim()->equiv(ln->dim())) {
      ExEnv::errn() << indent << "DistDiagSCMatrix: bad element_op\n";
      abort();
    }
  SCMatrixBlockListIter i, j, k;
  for (i = blocklist->begin(),
           j = lm->blocklist->begin(),
           k = ln->blocklist->begin();
       i != blocklist->end();
       i++, j++, k++) {
      op->process_base(i.block(), j.block(), k.block());
    }
  if (op->has_collect()) op->collect(messagegrp());
}

Ref
DistDiagSCMatrix::local_blocks(SCMatrixSubblockIter::Access access)
{
  return new SCMatrixListSubblockIter(access, blocklist);
}

Ref
DistDiagSCMatrix::all_blocks(SCMatrixSubblockIter::Access access)
{
  return new DistSCMatrixListSubblockIter(access, blocklist, messagegrp());
}

void
DistDiagSCMatrix::error(const char *msg)
{
  ExEnv::errn() << indent << "DistDiagSCMatrix: error: " << msg << endl;
}

Ref
DistDiagSCMatrix::skit()
{
  return dynamic_cast(kit().pointer());
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
���������������������������������mpqc-2.3.1/src/lib/math/scmat/disthql.cc������������������������������������������������������������0000644�0013352�0000144�00000035220�10303626442�017410� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������
#include 

#include 

#include 

#include 

#include 

using namespace std;
using namespace sc;

extern "C" {
  void F77_PDSTEQR(int *n, double *d, double *e,
                double *z, int *ldz, int *nz, double *work,
                int *info);
  void F77_DCOPY(int *n, double *dx, int *incx, double *dy, int *incy);
  double F77_DNRM2(int *n, double *dx, int *incx);
  double F77_DDOT(int *n, double *dx, int *incx, double *dy, int *incy);
  void F77_DSCAL(int *n, double *da, double *dx, int *incx);
  void F77_DAXPY(int *n, double *da, double *dx, int *incx, double *dy, int *incy);
}

namespace sc {

static void dist_diagonalize_(int n, int m, double *a, double *d, double *e,
                              double *sigma, double *z, double *v, double *w,
                              int *ind, const Ref&);

static void pflip(int id,int n,int m,int p,double *ar,double *ac,double *w,
                  const Ref&);

static void
ptred2_(double *a, int *lda, int *n, int *m, int *p, int *id,
        double *d, double *e, double *z, double *work,
        const Ref& grp);

static void
ptred_single(double *a,int *lda,int *n,int *m,int *p,int *id,
             double *d,double *e,double *z,double *work);
static void
ptred_parallel(double *a, int *lda, int *n, int *m, int *p, int *id,
               double *d, double *e, double *z, double *work,
               const Ref&);

/* ******************************************************** */
/* Function of this subroutine :                            */ 
/*    Diagonalize a real, symmetric matrix                  */ 
/*                                                          */
/* Parameters :                                             */
/*    n   - size of the matrix                              */
/*    m   - number of locally held columns                  */
/*    a[n][m] - locally held submatrix                      */
/*    d[n]    - returned with eigenvalues                   */
/*    v[n][m] - returned with eigenvectors                  */
/* -------------------------------------------------------- */
void
dist_diagonalize(int n, int m, double *a, double *d, double *v,
                 const Ref &grp)
{
  double *e = new double[n];
  double *sigma = new double[n];
  double *z = new double[n*m];
  double *w = new double[3*n];
  int *ind = new int[n];
  dist_diagonalize_(n, m, a, d, e, sigma, z, v, w, ind, grp);
  delete[] e;
  delete[] sigma;
  delete[] z;
  delete[] w;
  delete[] ind;
}

/* ******************************************************** */
/* Function of this subroutine :                            */ 
/*    Diagonalize a real, symmetric matrix                  */ 
/*                                                          */
/* Parameters :                                             */
/*    n   - size of the matrix                              */
/*    m   - number of locally held columns                  */
/*    a[n][m] - locally held submatrix                      */
/*    d[n]    - returned with eigenvalues                   */
/*    e[n]    - scratch space                               */
/*    sigma[n]- scratch space                               */
/*    z[m][n] - scratch space                               */
/*    v[n][m] - returned with eigenvectors                  */
/*    w[3*n]  - scratch space                               */
/*    ind[n]  - scratch space (integer)                     */
/* -------------------------------------------------------- */
static void
dist_diagonalize_(int n, int m, double *a, double *d, double *e,
                  double *sigma, double *z, double *v, double *w, int *ind,
                  const Ref& grp)
{
  int i,info,one=1;
  int nproc = grp->n();
  int id = grp->me();

 /* reduce A to tridiagonal matrix using Householder transformation */

  ptred2_(&a[0],&n,&n,&m,&nproc,&id,&d[0],&e[0],&z[0],&w[0],grp);

 /* diagonalize tridiagonal matrix using implicit QL method */

   for (i=1; i& grp)
{
  int i,k,r,dpsize=sizeof(double),one=1;

  i = 0;
  for (k=0; kraw_bcast(&w[0], n*dpsize, r);
    F77_DCOPY(&m,&w[id],&p,&ac[k],&n);
  }
}

/*******************************************************************/

static void
ptred2_(double *a, int *lda, int *n, int *m, int *p, int *id,
        double *d, double *e, double *z, double *work,
        const Ref& grp)
{
  if (*p==1)
    ptred_single(a, lda, n, m, p, id, d, e, z, work);
  else
    ptred_parallel(a, lda, n, m, p, id, d, e, z, work, grp);
}

/* ******************************************************** */
/* Function of this subroutine :                            */ 
/*    tridiagonalize a real, symmetric matrix using         */ 
/*    Householder transformation                            */
/* Parameters :                                             */
/*    a[lda][m] - locally held submatrix                    */
/*    lda - leading dimension of array a                    */
/*    n   - size of the matrix a                            */
/*    m   - number of locally held columns                  */
/*    p   - number of nodes used                            */
/*    id  - my node id                                      */
/*  on return :                                             */
/*    d[n]    - the diagonal of the tridiagonal result      */
/*    e[n]    - the offdiagonal of the result(e[1]-e[n-1])  */
/*    z[m][n] - m rows of transformation matrix             */
/*    matrix a will be destroyed                            */
/* -------------------------------------------------------- */

static void
ptred_single(double *a,int *lda,int *n,int *m,int *p,int *id,
             double *d,double *e,double *z,double *work)
{
   double  alpha=0.0, beta, gamma, alpha2; 
   double  oobeta;
   int     i,j,k,l,ld,r;
   int     slda, sn, sm, sp, sid, q, inc=1;

   /* extract parameters and get  cube information */

   slda = *lda;
   sn = *n;
   sm = *m;
   sp = *p;
   sid = *id;

   /* initialize eigenvector matrix to be identity */

   i = sn * sm;
   alpha2 = 0.0;
   j = 0;
   F77_DCOPY(&i,&alpha2,&j,&z[0],&inc);
   ld = sid;
   for (i=0; i& grp)
{
  int i, j, k, l, ld, r, dpsize = sizeof(double);
  int kp1l;
  int slda, sn, sm, sp, sid, q, inc = 1;
  double alpha=0.0, beta=0.0, gamma, alpha2;
  double oobeta, atemp;

  /* extract parameters and get  cube information */

  slda = *lda;
  sn = *n;
  sm = *m;
  sp = *p;
  sid = *id;

  /* initialize eigenvector matrix to be identity */

  i = sn * sm;
  alpha2 = 0.0;
  j = 0;
  F77_DCOPY(&i, &alpha2, &j, &z[0], &inc);
  ld = sid;
  for (i = 0; i < sm; i++) {
    z[ld * sm + i] = 1.0;
    ld += sp;
    }

  /* start reduction - one column at a time */

  l = 0;
  ld = sid;
  d[0] = 0.0;
  e[0] = 0.0;
  if (sid == 0) d[0] = a[0];

  for (k = 1; k <= sn - 1; k++) {

    /* Use a Householder reflection to zero a(i,k), i = k+2,..., n .
     * Let  a = (0, ..., 0, a(k+1,k) ... a(n,k))',
     * u =  a/norm(a) + (k+1-st unit vector),
     * beta = -u(k+1) = -norm(u)**2/2,
     * H = I + u*u'/beta.
     * Replace  A  by  H*A*H.
     * Store u in D(K+1) through D(N).
     * The root node, r, is the owner of column k.                  
     */

    r = (k - 1) % sp;
    if (sid == r) {
      kp1l=l*slda+k;
      q = sn - k;
      atemp = a[l * slda + ld];
      alpha = F77_DNRM2(&q, &a[kp1l], &inc);
      if (a[kp1l] < 0.0) alpha = -alpha;
      if (alpha != 0.0) {
	alpha2 = 1.0 / alpha;
	F77_DSCAL(&q, &alpha2, &a[kp1l], &inc);
	a[kp1l] += 1.0;
        }

      grp->raw_bcast(&a[kp1l], (sn - k) * dpsize, r);

   /* this is the deferred update of the eigenvector matrix. It was
    * deferred from the last step to accelerate the sending of the Householder
    * vector. Don't do this on the first step.
    */
      if (k != 1) {
	int ik = k - 1; /* ik is a temporary index to the previous step */
	int nmik = sn - ik;

	if (beta != 0.0) {
	  for (i = 0; i < sm; i++) {
	    gamma = F77_DDOT(&nmik, &d[ik], &inc, &z[ik * sm + i], &sm) / beta;
	    F77_DAXPY(&nmik, &gamma, &d[ik], &inc, &z[ik * sm + i], &sm);
	    }
	  }
	e[ik] = 0.0;
	d[ik] = atemp;
        }

   /* now resume normal service */
      F77_DCOPY(&q, &a[kp1l], &inc, &d[k], &inc);
      l++;
      ld += sp;
      }
    else {
      grp->raw_bcast(&d[k], (sn - k) * dpsize, r);
      }

    beta = -d[k];
    if (beta != 0.0) {

      /* Symmetric matrix times vector,  v = A*u. */
      /* Store  v  in  E(K+1) through E(N) .     */

      alpha2 = 0.0;
      j = 0;
      q = sn - k;
      F77_DCOPY(&q, &alpha2, &j, &e[k], &inc);
      i = ld;
      for (j = l; j < sm; j++) {
        int ij=j*slda+i;
	q = sn - i;
	e[i] += F77_DDOT(&q, &a[ij], &inc, &d[i], &inc);
	q--;
	F77_DAXPY(&q, &d[i], &a[ij+1], &inc, &e[i + 1], &inc);
	i += sp;
        }
      grp->sum(&e[k], sn-k, work);

      /* v = v/beta
       * gamma = v'*u/(2*beta)
       * v = v + gamma*u
       */

      q = sn - k;
      alpha2 = 1.0 / beta;
      F77_DSCAL(&q, &alpha2, &e[k], &inc);
      gamma = 0.5 * F77_DDOT(&q, &d[k], &inc, &e[k], &inc) / beta;
      F77_DAXPY(&q, &gamma, &d[k], &inc, &e[k], &inc);

      /* Rank two update of A, compute only lower half. */
      /* A  =  A + u'*v + v'*u  =  H*A*H                */

      i = ld;
      for (j = l; j < sm; j++) {
        double *atmp= &a[j*slda+i];
	q = sn - i;
	F77_DAXPY(&q, &d[i], &e[i], &inc, atmp, &inc);
	F77_DAXPY(&q, &e[i], &d[i], &inc, atmp, &inc);
	i += sp;
        }

      /*  Accumulate m rows of transformation matrix.
       *  Z = Z*H
       *
       * if I have next column, defer updating
       */

      if (sid != k%sp || k == sn - 1) {
	q = sn - k;
	oobeta = 1.0 / beta;
	for (i = 0; i < sm; i++) {
	  gamma = F77_DDOT(&q, &d[k], &inc, &z[k * sm + i], &sm) * oobeta;
	  F77_DAXPY(&q, &gamma, &d[k], &inc, &z[k * sm + i], &sm);
	  }
        }
      }

   /* another bit of calcs to be deferred */
    if (sid != k%sp || k == sn - 1) {
      d[k] = 0.0;
      e[k] = 0.0;
      if (sid == k%sp) d[k] = a[l * slda + ld];
      if (sid == r) e[k] = -alpha;
      }
    }

  /* collect the whole tridiagonal matrix at every node */

  grp->sum(d, sn, work);
  grp->sum(e, sn, work);
  }

}
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/disthql.h�������������������������������������������������������������0000644�0013352�0000144�00000000357�07452522326�017264� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������
#ifndef _math_scmat_disthql_h
#define _math_scmat_disthql_h

#include 

namespace sc {

void dist_diagonalize(int n, int m, double *a, double *d, double *v,
                      const Ref &);

}

#endif
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/distrect.cc�����������������������������������������������������������0000644�0013352�0000144�00000064052�07452522326�017575� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// distrect.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 
#include 

#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

#define DEBUG 0

/////////////////////////////////////////////////////////////////////////////

static void
fail(const char *m)
{
  ExEnv::errn() << indent << "distrect.cc: error: " << m << endl;
  abort();
}

/////////////////////////////////////////////////////////////////////////////
// DistSCMatrix member functions

static ClassDesc DistSCMatrix_cd(
  typeid(DistSCMatrix),"DistSCMatrix",1,"public SCMatrix",
  0, 0, 0);

DistSCMatrix::DistSCMatrix(const RefSCDimension&a,const RefSCDimension&b,
                           DistSCMatrixKit*k):
  SCMatrix(a,b,k)
{
  init_blocklist();
}

int
DistSCMatrix::block_to_node(int i, int j) const
{
  return (i*d2->blocks()->nblock() + j)%messagegrp()->n();
}

Ref
DistSCMatrix::block_to_block(int i, int j) const
{
  int offset = i*d2->blocks()->nblock() + j;
  int nproc = messagegrp()->n();

  if ((offset%nproc) != messagegrp()->me()) return 0;

  SCMatrixBlockListIter I;
  for (I=blocklist->begin(); I!=blocklist->end(); I++) {
      if (I.block()->blocki == i && I.block()->blockj == j)
          return I.block();
    }

  ExEnv::errn() << indent << "DistSCMatrix::block_to_block: internal error" << endl;
  abort();
  return 0;
}

double *
DistSCMatrix::find_element(int i, int j) const
{
  int bi, oi;
  d1->blocks()->elem_to_block(i, bi, oi);

  int bj, oj;
  d2->blocks()->elem_to_block(j, bj, oj);

  Ref blk
      = dynamic_cast(block_to_block(bi, bj).pointer());
  if (blk.nonnull()) {
      return &blk->data[oi*(blk->jend-blk->jstart)+oj];
    }
  else {
      return 0;
    }
}

int
DistSCMatrix::element_to_node(int i, int j) const
{
  int bi, oi;
  d1->blocks()->elem_to_block(i, bi, oi);

  int bj, oj;
  d2->blocks()->elem_to_block(j, bj, oj);

  return block_to_node(bi,bj);
}

void
DistSCMatrix::init_blocklist()
{
  int i, j, index;
  int me = messagegrp()->me();
  blocklist = new SCMatrixBlockList;
  for (i=0, index=0; iblocks()->nblock(); i++) {
      for (j=0; jblocks()->nblock(); j++, index++) {
          if (block_to_node(i,j) == me) {
              Ref b
                  = new SCMatrixRectBlock(d1->blocks()->start(i),
                                          d1->blocks()->fence(i),
                                          d2->blocks()->start(j),
                                          d2->blocks()->fence(j));
              b->blocki = i;
              b->blockj = j;
              blocklist->append(b);
            }
        }
    }
}

DistSCMatrix::~DistSCMatrix()
{
}

double
DistSCMatrix::get_element(int i,int j) const
{
  double res;
  double *e = find_element(i,j);
  if (e) {
      res = *e;
      messagegrp()->bcast(res, messagegrp()->me());
    }
  else {
      messagegrp()->bcast(res, element_to_node(i, j));
    }
  return res;
}

void
DistSCMatrix::set_element(int i,int j,double a)
{
  double *e = find_element(i,j);
  if (e) {
      *e = a;
    }
}

void
DistSCMatrix::accumulate_element(int i,int j,double a)
{
  double *e = find_element(i,j);
  if (e) {
      *e += a;
    }
}

SCMatrix *
DistSCMatrix::get_subblock(int br, int er, int bc, int ec)
{
  error("get_subblock");
  return 0;
}

void
DistSCMatrix::assign_subblock(SCMatrix*sb, int br, int er, int bc, int ec,
                              int source_br, int source_bc)
{
  error("assign_subblock");
}

void
DistSCMatrix::accumulate_subblock(SCMatrix*sb, int br, int er, int bc, int ec,
                                  int source_br, int source_bc)
{
  error("accumulate_subblock");
}

SCVector *
DistSCMatrix::get_row(int i)
{
  error("get_row");
  return 0;
}

void
DistSCMatrix::assign_row(SCVector *v, int i)
{
  error("assign_row");
}

void
DistSCMatrix::accumulate_row(SCVector *v, int i)
{
  error("accumulate_row");
}

SCVector *
DistSCMatrix::get_column(int i)
{
  double *col = new double[nrow()];
  
  Ref iter = local_blocks(SCMatrixSubblockIter::Read);
  for (iter->begin(); iter->ready(); iter->next()) {
    SCMatrixRectBlock *b = dynamic_cast(iter->block());
    if (b->jstart > i || b->jend <= i)
      continue;

    int joff = i-b->jstart;
    int jlen = b->jend-b->jstart;
    int ist = 0;
    
    for (int ii=b->istart; ii < b->iend; ii++,ist++)
      col[ii] = b->data[ist*jlen+joff];
  }
  
  SCVector * rcol = kit_->vector(rowdim());
  rcol->assign(col);

  delete[] col;

  return rcol;
}

void
DistSCMatrix::assign_column(SCVector *v, int i)
{
  error("assign_column");
}

void
DistSCMatrix::accumulate_column(SCVector *v, int i)
{
  error("accumulate_column");
}

void
DistSCMatrix::accumulate(const SCMatrix*a)
{
  // make sure that the argument is of the correct type
  const DistSCMatrix* la
    = require_dynamic_cast(a,"DistSCMatrix::accumulate");

  // make sure that the dimensions match
  if (!rowdim()->equiv(la->rowdim()) || !coldim()->equiv(la->coldim())) {
      ExEnv::errn() << indent << "DistSCMatrix::accumulate(SCMatrix*a): "
           << "dimensions don't match\n";
      abort();
    }

  SCMatrixBlockListIter i1, i2;
  for (i1=la->blocklist->begin(),i2=blocklist->begin();
       i1!=la->blocklist->end() && i2!=blocklist->end();
       i1++,i2++) {
      int n = i1.block()->ndat();
      if (n != i2.block()->ndat()) {
          ExEnv::errn() << indent
               << "DistSCMatrixListSubblockIter::accumulate block mismatch: "
               << "internal error" << endl;
          abort();
        }
      double *dat1 = i1.block()->dat();
      double *dat2 = i2.block()->dat();
      for (int i=0; i(a,"DistSCMatrix::accumulate");

  // make sure that the dimensions match
  if (!rowdim()->equiv(la->dim()) || !coldim()->equiv(la->dim())) {
      ExEnv::errn() << indent << "DistSCMatrix::accumulate(SCMatrix*a): "
           << "dimensions don't match\n";
      abort();
    }

  Ref I = ((SymmSCMatrix*)a)->all_blocks(SCMatrixSubblockIter::Read);
  for (I->begin(); I->ready(); I->next()) {
      Ref block = I->block();
      if (DEBUG)
          ExEnv::outn() << messagegrp()->me() << ": "
               << block->class_name()
               << "(" << block->blocki << ", " << block->blockj << ")"
               << endl;
      // see if i've got this block
      Ref localblock
          = block_to_block(block->blocki,block->blockj);
      if (localblock.nonnull()) {
          // the diagonal blocks require special handling
          if (block->blocki == block->blockj) {
              int n = rowblocks()->size(block->blocki);
              double *dat1 = block->dat();
              double *dat2 = localblock->dat();
              for (int i=0; indat();
              double *dat1 = block->dat();
              double *dat2 = localblock->dat();
              for (int i=0; iblocki != block->blockj) {
          localblock = block_to_block(block->blockj,block->blocki);
          if (localblock.nonnull()) {
              int nr = rowblocks()->size(block->blocki);
              int nc = rowblocks()->size(block->blockj);
              double *dat1 = block->dat();
              double *dat2 = localblock->dat();
              for (int i=0; i(a,"DistSCMatrix::accumulate");

  // make sure that the dimensions match
  if (!rowdim()->equiv(la->dim()) || !coldim()->equiv(la->dim())) {
      ExEnv::errn() << indent << "DistSCMatrix::accumulate(SCMatrix*a): "
           << "dimensions don't match\n";
      abort();
    }

  Ref I = ((DiagSCMatrix*)a)->all_blocks(SCMatrixSubblockIter::Read);
  for (I->begin(); I->ready(); I->next()) {
      Ref block = I->block();
      // see if i've got this block
      Ref localblock
          = block_to_block(block->blocki,block->blockj);
      if (localblock.nonnull()) {
          int n = rowblocks()->size(block->blocki);
          double *dat1 = block->dat();
          double *dat2 = localblock->dat();
          for (int i=0; i(a,"DistSCMatrix::accumulate");

  // make sure that the dimensions match
  if (!((rowdim()->equiv(la->dim()) && coldim()->n() == 1)
        || (coldim()->equiv(la->dim()) && rowdim()->n() == 1))) {
      ExEnv::errn() << indent << "DistSCMatrix::accumulate(SCVector*a): "
           << "dimensions don't match\n";
      abort();
    }

  SCMatrixBlockListIter I, J;
  for (I = blocklist->begin(), J = la->blocklist->begin();
       I != blocklist->end() && J != la->blocklist->end();
       I++,J++) {
      int n = I.block()->ndat();
      if (n != J.block()->ndat()) {
          ExEnv::errn() << indent << "DistSCMatrix::accumulate(SCVector*a): "
               << "block lists do not match" << endl;
          abort();
        }
      double *dati = I.block()->dat();
      double *datj = J.block()->dat();
      for (int i=0; i(pa,name);
  DistSCMatrix* b = require_dynamic_cast(pb,name);

  // make sure that the dimensions match
  if (!rowdim()->equiv(a->rowdim()) || !coldim()->equiv(b->coldim()) ||
      !a->coldim()->equiv(b->rowdim())) {
      ExEnv::errn() << indent
           << "DistSCMatrix::accumulate_product_rr(SCMatrix*a,SCMatrix*b): "
           << "dimensions don't match\n";
      ExEnv::err0() << indent << "rowdim():" << endl;
      rowdim().print();
      ExEnv::err0() << indent << "coldim():" << endl;
      coldim().print();
      ExEnv::err0() << indent << "a->rowdim():" << endl;
      a->rowdim().print();
      ExEnv::err0() << indent << "a->coldim():" << endl;
      a->coldim().print();
      ExEnv::err0() << indent << "b->rowdim():" << endl;
      b->rowdim().print();
      ExEnv::err0() << indent << "b->coldim():" << endl;
      b->coldim().print();
      abort();
    }

  // i need this in row form and a in row form
  create_vecform(Row);
  vecform_zero();
  a->create_vecform(Row);
  a->vecform_op(CopyToVec);

  Ref I = b->all_blocks(SCMatrixSubblockIter::Read);
  for (I->begin(); I->ready(); I->next()) {
      Ref blk
          = dynamic_cast(I->block());
      int kk,k,jj,j,i,nj;
      nj = blk->jend - blk->jstart;
      double *data = blk->data;
      for (i=0; ivec[i];
          for (j=blk->jstart,jj=0; jjend; j++,jj++) {
              double tmp = 0.0;
              for (k=blk->istart,kk=0; kiend; k++,kk++) {
                  tmp += aveci[k] * data[kk*nj+jj];
                }
              veci[j] += tmp;
            }
        }
    }

  vecform_op(AccumFromVec);
  delete_vecform();
  a->delete_vecform();
}

void
DistSCMatrix::create_vecform(Form f, int nvectors)
{
  // determine with rows/cols go on this node
  form = f;
  int nproc = messagegrp()->n();
  int me = messagegrp()->me();
  int n1=0, n2=0;
  if (form == Row) { n1 = nrow(); n2 = ncol(); }
  if (form == Col) { n1 = ncol(); n2 = nrow(); }
  if (nvectors == -1) {
      nvec = n1/nproc;
      vecoff = nvec*me;
      int nremain = n1%nproc;
      if (me < nremain) {
          vecoff += me;
          nvec++;
        }
      else {
          vecoff += nremain;
        }
    }
  else {
      nvec = nvectors;
      vecoff = 0;
    }

  // allocate storage
  vec = new double*[nvec];
  vec[0] = new double[nvec*n2];
  int i;
  for (i=1; i i;
  if (op == CopyToVec || op == AccumToVec) {
      i = all_blocks(SCMatrixSubblockIter::Read);
    }
  else {
      if (op == CopyFromVec) assign(0.0);
      i = all_blocks(SCMatrixSubblockIter::Accum);
    }
  for (i->begin(); i->ready(); i->next()) {
      Ref b = dynamic_cast(i->block());
      if (DEBUG)
          ExEnv::outn() << messagegrp()->me() << ": "
               << "got block " << b->blocki << ' ' << b->blockj << endl;
      int b1start, b2start, b1end, b2end;
      if (form == Row) {
          b1start = b->istart;
          b2start = b->jstart;
          b1end = b->iend;
          b2end = b->jend;
        }
      else {
          b1start = b->jstart;
          b2start = b->istart;
          b1end = b->jend;
          b2end = b->iend;
        }
      int nbj = b->jend - b->jstart;
      int start, end;
      if (ivec) {
          start = b1start;
          end = b1end;
        }
      else {
          start = b1start > vecoff ? b1start : vecoff;
          end = b1end > vecoff+nvec ? vecoff+nvec : b1end;
        }
      double *dat = b->data;
      int off = -b1start;
      for (int j=start; jme() << ": getting ["
                               << j << ","
                               << b2start << "-" << b2end << ")" << endl;
            }
          else {
              vecj = vec[j-vecoff];
            }
          for (int k=b2start; kme() << ": "
                       << "using vec[" << j-vecoff << "]"
                       << "[" << k << "]" << endl;
              if (form == Row) {
                  blockoffset = (j+off)*nbj+k - b2start;
                  if (DEBUG)
                      ExEnv::outn() << messagegrp()->me() << ": "
                           << "Row datum offset is "
                           << "(" << j << "+" << off << ")*" << nbj << "+" << k
                           << "-" << b2start
                           << " = " << blockoffset << "(" << b->ndat() << ") "
                           << " -> " << dat[blockoffset] << endl;
                }
              else {
                  blockoffset = (k-b2start)*nbj+j+off; 
                }
              if (blockoffset >= b->ndat()) {
                  fail("bad offset");
                }
              double *datum = &dat[blockoffset];
              if (op == CopyToVec) {
                  if (DEBUG)
                      ExEnv::outn() << messagegrp()->me() << ": "
                           << "copying " << *datum << " "
                           << "to " << j << " " << k << endl;
                  vecj[k] = *datum;
                }
              else if (op == CopyFromVec) {
                  *datum = vecj[k];
                }
              else if (op == AccumToVec) {
                  vecj[k] += *datum;
                }
              else if (op == AccumFromVec) {
                  *datum += vecj[k];
                }
            }
        }
    }
}

// does the outer product a x b.  this must have rowdim() == a->dim() and
// coldim() == b->dim()
void
DistSCMatrix::accumulate_outer_product(SCVector*a,SCVector*b)
{
  const char* name = "DistSCMatrix::accumulate_outer_product";
  // make sure that the arguments are of the correct type
  DistSCVector* la = require_dynamic_cast(a,name);
  DistSCVector* lb = require_dynamic_cast(b,name);

  // make sure that the dimensions match
  if (!rowdim()->equiv(la->dim()) || !coldim()->equiv(lb->dim())) {
      ExEnv::errn() << indent
           << "DistSCMatrix::accumulate_outer_product(SCVector*a,SCVector*b): "
           << "dimensions don't match\n";
      abort();
    }

  Ref I = a->all_blocks(SCMatrixSubblockIter::Read);
  Ref J = b->all_blocks(SCMatrixSubblockIter::Read);
  for (I->begin(); I->ready(); I->next()) {
      Ref vi
          = dynamic_cast(I->block());
      int ni = vi->iend - vi->istart;
      for (J->begin(); J->ready(); J->next()) {
          Ref vj
              = dynamic_cast(J->block());
          Ref rij
              = dynamic_cast(block_to_block(vi->blocki,
                                                       vj->blocki).pointer());
          // if the block is held locally sum in the outer prod contrib
          if (rij.nonnull()) {
              int nj = vj->iend - vj->istart;
              double *dat = rij->data;
              for (int i=0; idata[i]*vj->data[j];
                    }
                }
            }
        }
    }
}

void
DistSCMatrix::transpose_this()
{
  RefSCDimension tmp = d1;
  d1 = d2;
  d2 = tmp;

  Ref oldlist = blocklist;
  init_blocklist();

  assign(0.0);

  Ref I
      = new DistSCMatrixListSubblockIter(SCMatrixSubblockIter::Read,
                                         oldlist,
                                         messagegrp());
  for (I->begin(); I->ready(); I->next()) {
      Ref remote
          = dynamic_cast(I->block());
      Ref local
          = dynamic_cast(block_to_block(remote->blockj,
                                                    remote->blocki).pointer());
      if (local.nonnull()) {
          int ni = local->iend - local->istart;
          int nj = local->jend - local->jstart;
          for (int i=0; idata[i*nj+j] = remote->data[j*ni+i];
                }
            }
        }
    }
  
}

double
DistSCMatrix::invert_this()
{
  if (nrow() != ncol()) {
      ExEnv::errn() << indent << "DistSCMatrix::invert_this: matrix is not square\n";
      abort();
    }
  RefSymmSCMatrix refs = kit()->symmmatrix(d1);
  refs->assign(0.0);
  refs->accumulate_symmetric_product(this);
  double determ2 = refs->invert_this();
  transpose_this();
  RefSCMatrix reft = copy();
  assign(0.0);
  ((SCMatrix*)this)->accumulate_product(reft.pointer(), refs.pointer());
  return sqrt(fabs(determ2));
}

void
DistSCMatrix::gen_invert_this()
{
  invert_this();
}

double
DistSCMatrix::determ_this()
{
  if (nrow() != ncol()) {
    ExEnv::errn() << indent << "DistSCMatrix::determ_this: matrix is not square\n";
    abort();
  }
  return invert_this();
}

double
DistSCMatrix::trace()
{
  if (nrow() != ncol()) {
    ExEnv::errn() << indent << "DistSCMatrix::trace: matrix is not square\n";
    abort();
  }

  double ret=0.0;
  Ref I = local_blocks(SCMatrixSubblockIter::Read);
  for (I->begin(); I->ready(); I->next()) {
      Ref b = dynamic_cast(I->block());
      if (b->blocki == b->blockj) {
          int ni = b->iend-b->istart;
          for (int i=0; idata[i*ni+i];
            }
        }
    }
  messagegrp()->sum(ret);
  
  return ret;
}

double
DistSCMatrix::solve_this(SCVector*v)
{
  error("no solve_this");
  
  // make sure that the dimensions match
  if (!rowdim()->equiv(v->dim())) {
      ExEnv::errn() << indent << "DistSCMatrix::solve_this(SCVector*v): "
           << "dimensions don't match\n";
      abort();
    }

  return 0.0;
}

void
DistSCMatrix::schmidt_orthog(SymmSCMatrix *S, int nc)
{
  error("no schmidt_orthog");
}

int
DistSCMatrix::schmidt_orthog_tol(SymmSCMatrix *S, double tol, double *res)
{
  error("no schmidt_orthog_tol");
  return 0;
}

void
DistSCMatrix::element_op(const Ref& op)
{
  SCMatrixBlockListIter i;
  for (i = blocklist->begin(); i != blocklist->end(); i++) {
//       ExEnv::outn() << "rect elemop processing a block of type "
//            << i.block()->class_name() << endl;
      op->process_base(i.block());
    }
  if (op->has_collect()) op->collect(messagegrp());
}

void
DistSCMatrix::element_op(const Ref& op,
                          SCMatrix* m)
{
  DistSCMatrix *lm
      = require_dynamic_cast(m,"DistSCMatrix::element_op");

  if (!rowdim()->equiv(lm->rowdim()) || !coldim()->equiv(lm->coldim())) {
      ExEnv::errn() << indent << "DistSCMatrix: bad element_op\n";
      abort();
    }
  SCMatrixBlockListIter i, j;
  for (i = blocklist->begin(), j = lm->blocklist->begin();
       i != blocklist->end();
       i++, j++) {
      op->process_base(i.block(), j.block());
    }
  if (op->has_collect()) op->collect(messagegrp());
}

void
DistSCMatrix::element_op(const Ref& op,
                          SCMatrix* m,SCMatrix* n)
{
  DistSCMatrix *lm
      = require_dynamic_cast(m,"DistSCMatrix::element_op");
  DistSCMatrix *ln
      = require_dynamic_cast(n,"DistSCMatrix::element_op");

  if (!rowdim()->equiv(lm->rowdim()) || !coldim()->equiv(lm->coldim()) ||
      !rowdim()->equiv(ln->rowdim()) || !coldim()->equiv(ln->coldim())) {
      ExEnv::errn() << indent << "DistSCMatrix: bad element_op\n";
      abort();
    }
  SCMatrixBlockListIter i, j, k;
  for (i = blocklist->begin(),
           j = lm->blocklist->begin(),
           k = ln->blocklist->begin();
       i != blocklist->end();
       i++, j++, k++) {
      op->process_base(i.block(), j.block(), k.block());
    }
  if (op->has_collect()) op->collect(messagegrp());
}

void
DistSCMatrix::vprint(const char *title, ostream& os, int prec) const
{
  // cast so the non const vprint member can be called
  ((DistSCMatrix*)this)->vprint(title,os,prec);
}

void
DistSCMatrix::vprint(const char *title, ostream& os, int prec)
{
  int i,j;
  int lwidth;
  double max=this->maxabs();

  int me = messagegrp()->me();

  max = (max==0.0) ? 1.0 : log10(max);
  if (max < 0.0) max=1.0;

  lwidth = prec+5+(int) max;

  os.setf(ios::fixed,ios::floatfield); os.precision(prec);
  os.setf(ios::right,ios::adjustfield);

  if (messagegrp()->me() == 0) {
      if (title) os << endl << indent << title << endl;
      else os << endl;
    }

  if (nrow()==0 || ncol()==0) {
      if (me == 0) os << indent << "empty matrix\n";
      return;
    }

  create_vecform(Row);
  vecform_op(CopyToVec);

  int nc = ncol();

  int tmp = 0;
  if (me != 0) {
      messagegrp()->recv(me-1, tmp);
    }
  else {
      os << indent;
      for (i=0; in() > 1) {
      // send the go ahead to the next node
      int dest = me+1;
      if (dest == messagegrp()->n()) dest = 0;
      messagegrp()->send(dest, tmp);
      // make node zero wait on the last node
      if (me == 0) messagegrp()->recv(messagegrp()->n()-1, tmp);
    }

  delete_vecform();
}

Ref
DistSCMatrix::local_blocks(SCMatrixSubblockIter::Access access)
{
  return new SCMatrixListSubblockIter(access, blocklist);
}

Ref
DistSCMatrix::all_blocks(SCMatrixSubblockIter::Access access)
{
  return new DistSCMatrixListSubblockIter(access, blocklist, messagegrp());
}

void
DistSCMatrix::error(const char *msg)
{
  ExEnv::errn() << "DistSCMatrix: error: " << msg << endl;
}

Ref
DistSCMatrix::skit()
{
  return dynamic_cast(kit().pointer());
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/distsymm.cc�����������������������������������������������������������0000644�0013352�0000144�00000034714�07452522326�017627� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// distsymm.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

extern "C" { int DBmalloc_chain_check(const char *, int, int); }

/////////////////////////////////////////////////////////////////////////////
// DistSymmSCMatrix member functions

static ClassDesc DistSymmSCMatrix_cd(
  typeid(DistSymmSCMatrix),"DistSymmSCMatrix",1,"public SymmSCMatrix",
  0, 0, 0);

DistSymmSCMatrix::DistSymmSCMatrix(const RefSCDimension&a,DistSCMatrixKit*k):
  SymmSCMatrix(a,k)
{
  init_blocklist();
}

int
DistSymmSCMatrix::block_to_node(int i, int j) const
{
  if (j>i) {
      ExEnv::errn() << indent << "DistSymmSCMatrix::block_to_node: j>i" << endl;
      abort();
    }

  return ((i*(i+1))/2 + j)%messagegrp()->n();
}

Ref
DistSymmSCMatrix::block_to_block(int i, int j) const
{
  if (j>i) {
      ExEnv::errn() << indent << "DistSymmSCMatrix::block_to_block: j>i" << endl;
      abort();
    }

  int offset = (i*(i+1))/2 + j;
  int nproc = messagegrp()->n();

  if ((offset%nproc) != messagegrp()->me()) return 0;

  SCMatrixBlockListIter I;
  for (I=blocklist->begin(); I!=blocklist->end(); I++) {
      if (I.block()->blocki == i && I.block()->blockj == j)
          return I.block();
    }

  ExEnv::errn() << indent << "DistSymmSCMatrix::block_to_block: internal error" << endl;
  abort();
  return 0;
}

double *
DistSymmSCMatrix::find_element(int i, int j) const
{
  if (j>i) {
      int tmp = i; i=j; j=tmp;
    }

  int bi, oi;
  d->blocks()->elem_to_block(i, bi, oi);

  int bj, oj;
  d->blocks()->elem_to_block(j, bj, oj);

  Ref ablk = block_to_block(bi, bj);
  if (ablk.nonnull()) {
      if (bi != bj) {
          Ref blk
              = dynamic_cast(ablk.pointer());
          if (blk.null()) return 0;
          return &blk->data[oi*(blk->jend-blk->jstart)+oj];
        }
      else {
          Ref blk
              = dynamic_cast(ablk.pointer());
          if (blk.null()) return 0;
          return &blk->data[(oi*(oi+1))/2+oj];
        }
    }
  return 0;
}

int
DistSymmSCMatrix::element_to_node(int i, int j) const
{
  if (j>i) {
      int tmp = i; i=j; j=tmp;
    }

  int bi, oi;
  d->blocks()->elem_to_block(i, bi, oi);

  int bj, oj;
  d->blocks()->elem_to_block(j, bj, oj);

  return block_to_node(bi,bj);
}

void
DistSymmSCMatrix::init_blocklist()
{
  int i, j, index;
  int nproc = messagegrp()->n();
  int me = messagegrp()->me();
  SCMatrixBlock *b;
  blocklist = new SCMatrixBlockList;
  for (i=0, index=0; iblocks()->nblock(); i++) {
      for (j=0; jblocks()->start(i),
                                    d->blocks()->fence(i),
                                    d->blocks()->start(j),
                                    d->blocks()->fence(j));
          b->blocki = i;
          b->blockj = j;
          blocklist->insert(b);
        }
      if (index%nproc == me) {
          b = new SCMatrixLTriBlock(d->blocks()->start(i),
                                    d->blocks()->fence(i));
          b->blocki = i;
          b->blockj = i;
          blocklist->insert(b);
        }
      index++;
    }
}

DistSymmSCMatrix::~DistSymmSCMatrix()
{
}

double
DistSymmSCMatrix::get_element(int i,int j) const
{
  double res;
  double *e = find_element(i,j);
  if (e) {
      res = *e;
      messagegrp()->bcast(res, messagegrp()->me());
    }
  else {
      messagegrp()->bcast(res, element_to_node(i, j));
    }
  return res;
}

void
DistSymmSCMatrix::set_element(int i,int j,double a)
{
  double *e = find_element(i,j);
  if (e) {
      *e = a;
    }
}

void
DistSymmSCMatrix::accumulate_element(int i,int j,double a)
{
  double *e = find_element(i,j);
  if (e) {
      *e += a;
    }
}

SymmSCMatrix *
DistSymmSCMatrix::get_subblock(int br, int er)
{
  error("get_subblock");
  return 0;
}

SCMatrix *
DistSymmSCMatrix::get_subblock(int, int, int, int)
{
  error("get_subblock");
  return 0;
}

void
DistSymmSCMatrix::assign_subblock(SCMatrix*sb, int br, int er, int bc, int ec)
{
  error("assign_subblock");
}

void
DistSymmSCMatrix::assign_subblock(SymmSCMatrix*sb, int br, int er)
{
  error("accumulate_subblock");
}

void
DistSymmSCMatrix::accumulate_subblock(SCMatrix*sb, int br, int er, int bc, int ec)
{
  error("accumulate_subblock");
}

void
DistSymmSCMatrix::accumulate_subblock(SymmSCMatrix*sb, int br, int er)
{
  error("accumulate_subblock");
}

SCVector *
DistSymmSCMatrix::get_row(int i)
{
  error("get_row");
  return 0;
}

void
DistSymmSCMatrix::assign_row(SCVector *v, int i)
{
  error("assign_row");
}

void
DistSymmSCMatrix::accumulate_row(SCVector *v, int i)
{
  error("accumulate_row");
}

void
DistSymmSCMatrix::accumulate(const SymmSCMatrix*a)
{
  // make sure that the arguments is of the correct type
  const DistSymmSCMatrix* la
    = require_dynamic_cast(a,"DistSymmSCMatrix::accumulate");

  // make sure that the dimensions match
  if (!dim()->equiv(la->dim())) {
      ExEnv::errn() << indent << "DistSymmSCMatrix::accumulate(SCMatrix*a): "
           << "dimensions don't match\n";
      abort();
    }

  SCMatrixBlockListIter i1, i2;
  for (i1=la->blocklist->begin(),i2=blocklist->begin();
       i1!=la->blocklist->end() && i2!=blocklist->end();
       i1++,i2++) {
      int n = i1.block()->ndat();
      if (n != i2.block()->ndat()) {
          ExEnv::errn() << indent
               << "DistSymmSCMatrixListSubblockIter::accumulate block "
               << "mismatch: internal error" << endl;
          abort();
        }
      double *dat1 = i1.block()->dat();
      double *dat2 = i2.block()->dat();
      for (int i=0; idiagmatrix(d);
  RefSCMatrix refb = kit()->matrix(d,d);
  diagonalize(refa.pointer(),refb.pointer());
  double determ = 1.0;
  for (int i=0; in(); i++) {
      double val = refa->get_element(i);
      determ *= val;
    }
  Ref op = new SCElementInvert(1.0e-12);
  refa->element_op(op.pointer());
  assign(0.0);
  accumulate_transform(refb.pointer(), refa.pointer());
  return determ;
}

double
DistSymmSCMatrix::determ_this()
{
  return invert_this();
}

double
DistSymmSCMatrix::trace()
{
  double ret=0.0;
  Ref I = local_blocks(SCMatrixSubblockIter::Read);
  for (I->begin(); I->ready(); I->next()) {
      Ref b = dynamic_cast(I->block());
      if (b.nonnull() && b->blocki == b->blockj) {
          int ni = b->end-b->start;
          double *data = b->data;
          for (int i=0; isum(ret);

  return ret;
}

double
DistSymmSCMatrix::solve_this(SCVector*v)
{
  DistSCVector* lv =
    require_dynamic_cast(v,"DistSymmSCMatrix::solve_this");
  
  // make sure that the dimensions match
  if (!dim()->equiv(lv->dim())) {
      ExEnv::errn() << indent << "DistSymmSCMatrix::solve_this(SCVector*v): "
           << "dimensions don't match\n";
      abort();
    }

  error("no solve this");

  return 0.0;
}

void
DistSymmSCMatrix::gen_invert_this()
{
  invert_this();
}

void
DistSymmSCMatrix::diagonalize(DiagSCMatrix*a,SCMatrix*b)
{
  const char* name = "DistSymmSCMatrix::diagonalize";
  // make sure that the argument are of the correct type
  require_dynamic_cast(a,name);
  DistSCMatrix* lb = require_dynamic_cast(b,name);

  int n = dim()->n();
  int me = messagegrp()->me();
  int nproc = messagegrp()->n();

  RefSCMatrix arect = kit()->matrix(dim(),dim());
  DistSCMatrix *rect = dynamic_cast(arect.pointer());
  rect->assign(0.0);
  rect->accumulate(this);

  // This sets up the index list of columns to be stored on this node
  int nvec = n/nproc + (me<(n%nproc)?1:0);
  int *ivec = new int[nvec];
  for (int i=0; icreate_vecform(DistSCMatrix::Col,nvec);
  rect->vecform_op(DistSCMatrix::CopyToVec,ivec);
  lb->create_vecform(DistSCMatrix::Col,nvec);

  double *d = new double[n];
  dist_diagonalize(n, rect->nvec, rect->vec[0], d, lb->vec[0],
                   messagegrp());

  // put d into the diagonal matrix
  a->assign(d);

  lb->vecform_op(DistSCMatrix::CopyFromVec, ivec);
  lb->delete_vecform();
  rect->delete_vecform();
  arect = 0;
  delete[] ivec;
}

// computes this += a + a.t
void
DistSymmSCMatrix::accumulate_symmetric_sum(SCMatrix*a)
{
  // make sure that the argument is of the correct type
  DistSCMatrix* la
    = require_dynamic_cast(a,"DistSymmSCMatrix::"
                                          "accumulate_symmetric_sum");

  if (!dim()->equiv(la->rowdim()) || !dim()->equiv(la->coldim())) {
      ExEnv::errn() << indent << "DistSymmSCMatrix::"
           << "accumulate_symmetric_sum(SCMatrix*a): bad dim\n";
      abort();
    }

  Ref I = all_blocks(SCMatrixSubblockIter::Accum);
  for (I->begin(); I->ready(); I->next()) {
      Ref block = I->block();
      // see if i've got this block
      Ref localblock
          = la->block_to_block(block->blocki,block->blockj);
      if (localblock.nonnull()) {
          // the diagonal blocks require special handling
          if (block->blocki == block->blockj) {
              int n = la->rowblocks()->size(block->blocki);
              double *dat1 = block->dat();
              double *dat2 = localblock->dat();
              for (int i=0; indat();
              double *dat1 = block->dat();
              double *dat2 = localblock->dat();
              for (int i=0; iblocki != block->blockj) {
          localblock = la->block_to_block(block->blockj,block->blocki);
          if (localblock.nonnull()) {
              int nr = la->rowblocks()->size(block->blocki);
              int nc = la->rowblocks()->size(block->blockj);
              double *dat1 = block->dat();
              double *dat2 = localblock->dat();
              for (int i=0; i& op)
{
  SCMatrixBlockListIter i;
  for (i = blocklist->begin(); i != blocklist->end(); i++) {
      op->process_base(i.block());
    }
  if (op->has_collect()) op->collect(messagegrp());
}

void
DistSymmSCMatrix::element_op(const Ref& op,
                              SymmSCMatrix* m)
{
  DistSymmSCMatrix *lm
      = require_dynamic_cast(m,"DistSymSCMatrix::element_op");

  if (!dim()->equiv(lm->dim())) {
      ExEnv::errn() << indent << "DistSymmSCMatrix: bad element_op\n";
      abort();
    }
  SCMatrixBlockListIter i, j;
  for (i = blocklist->begin(), j = lm->blocklist->begin();
       i != blocklist->end();
       i++, j++) {
      op->process_base(i.block(), j.block());
    }
  if (op->has_collect()) op->collect(messagegrp());
}

void
DistSymmSCMatrix::element_op(const Ref& op,
                              SymmSCMatrix* m,SymmSCMatrix* n)
{
  DistSymmSCMatrix *lm
      = require_dynamic_cast(m,"DistSymSCMatrix::element_op");
  DistSymmSCMatrix *ln
      = require_dynamic_cast(n,"DistSymSCMatrix::element_op");

  if (!dim()->equiv(lm->dim()) || !dim()->equiv(ln->dim())) {
      ExEnv::errn() << indent << "DistSymmSCMatrix: bad element_op\n";
      abort();
    }
  SCMatrixBlockListIter i, j, k;
  for (i = blocklist->begin(),
           j = lm->blocklist->begin(),
           k = ln->blocklist->begin();
       i != blocklist->end();
       i++, j++, k++) {
      op->process_base(i.block(), j.block(), k.block());
    }
  if (op->has_collect()) op->collect(messagegrp());
}

Ref
DistSymmSCMatrix::local_blocks(SCMatrixSubblockIter::Access access)
{
  return new SCMatrixListSubblockIter(access, blocklist);
}

Ref
DistSymmSCMatrix::all_blocks(SCMatrixSubblockIter::Access access)
{
  return new DistSCMatrixListSubblockIter(access, blocklist, messagegrp());
}

void
DistSymmSCMatrix::error(const char *msg)
{
  ExEnv::errn() << "DistSymmSCMatrix: error: " << msg << endl;
}

Ref
DistSymmSCMatrix::skit()
{
  return dynamic_cast(kit().pointer());
}

void
DistSymmSCMatrix::convert_accumulate(SymmSCMatrix*a)
{
  SymmSCMatrix::convert_accumulate(a);

#if 0
  DistSymmSCMatrix *d = require_dynamic_cast(a,
                                 "DistSymmSCMatrix::convert_accumulate");

  SCMatrixBlockListIter i, j;
  for (i = blocklist->begin(), j = d->blocklist->begin();
       i != blocklist->end();
       i++, j++) {
    }
#endif
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
����������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/disttest.cc�����������������������������������������������������������0000644�0013352�0000144�00000006241�10245263021�017577� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// disttest.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 

#include 
#include 
#include 
#include 

#include 

using namespace std;
using namespace sc;

void matrixtest(Ref kit, Ref keyval,
                RefSCDimension d1,RefSCDimension d2,RefSCDimension d3,
                bool have_svd);

main(int argc, char** argv)
{
  Ref keyval = new ParsedKeyVal(SRCDIR "/matrixtest.in");

  Ref msg = MessageGrp::initial_messagegrp(argc, argv);

  if (msg.null()) {
      msg << keyval->describedclassvalue("messagegrp");

      if (msg.null()) {
          cerr << indent << "Couldn't initialize MessageGrp\n";
          abort();
        }
    }

  MessageGrp::set_default_messagegrp(msg);

  Ref d; d << keyval->describedclassvalue("debugger");
  if (d.nonnull()) {
      d->set_prefix(msg->me());
      d->set_exec(argv[0]);
    }

  // test the blocklist send and receive
  if (msg->n() > 1) {
      Ref l = new SCMatrixBlockList;
      l->append(new SCMatrixRectBlock(0,5,0,2));
      l->append(new SCMatrixRectBlock(0,3,0,11));
      l->append(new SCMatrixLTriBlock(7,13));
      if (msg->me() == 0) {
          StateSend out(msg);
          out.target(1);
          out.copy_references();
          SavableState::save_state(l.pointer(), out);
          out.flush();
        }
      else if (msg->me() == 1) {
          StateRecv in(msg);
          in.source(0);
          l << SavableState::restore_state(in);
        }
    }

  Ref kit = new DistSCMatrixKit;
  RefSCDimension d1; d1 << keyval->describedclassvalue("d1");
  RefSCDimension d2; d2 << keyval->describedclassvalue("d2");
  RefSCDimension d3; d3 << keyval->describedclassvalue("d3");

  int nblocks = (int)sqrt(double(msg->n()));

  // replace dimensions with dimensions that have subblocks
  d1 = new SCDimension(d1.n(), nblocks);
  d2 = new SCDimension(d2.n(), nblocks);
  d3 = new SCDimension(d3.n(), nblocks);

  matrixtest(kit,keyval,d1,d2,d3,false);

  return 0;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/distvect.cc�����������������������������������������������������������0000644�0013352�0000144�00000032147�07452522326�017601� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// distvect.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 

#include 

#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

/////////////////////////////////////////////////////////////////////////////
// DistSCVector member functions

static ClassDesc DistSCVector_cd(
  typeid(DistSCVector),"DistSCVector",1,"public SCVector",
  0, 0, 0);

DistSCVector::DistSCVector(const RefSCDimension&a, DistSCMatrixKit*k):
  SCVector(a,k)
{
  init_blocklist();
}

int
DistSCVector::block_to_node(int i) const
{
  return (i)%messagegrp()->n();
}

Ref
DistSCVector::block_to_block(int i) const
{
  int offset = i;
  int nproc = messagegrp()->n();

  if ((offset%nproc) != messagegrp()->me()) return 0;

  SCMatrixBlockListIter I;
  for (I=blocklist->begin(); I!=blocklist->end(); I++) {
      if (I.block()->blocki == i)
          return I.block();
    }

  ExEnv::errn() << indent << "DistSCVector::block_to_block: internal error" << endl;
  abort();
  return 0;
}

double *
DistSCVector::find_element(int i) const
{
  int bi, oi;
  d->blocks()->elem_to_block(i, bi, oi);

  Ref blk; blk << block_to_block(bi);
  if (blk.nonnull()) {
      return &blk->dat()[oi];
    }
  else {
      return 0;
    }
}

int
DistSCVector::element_to_node(int i) const
{
  int bi, oi;
  d->blocks()->elem_to_block(i, bi, oi);

  return block_to_node(bi);
}

void
DistSCVector::init_blocklist()
{
  int i;
  int nproc = messagegrp()->n();
  int me = messagegrp()->me();
  blocklist = new SCMatrixBlockList;
  SCMatrixBlock *b;
  for (i=0; iblocks()->nblock(); i++) {
      if (i%nproc != me) continue;
      b = new SCVectorSimpleBlock(d->blocks()->start(i),
                                  d->blocks()->fence(i));
      b->blocki = i;
      blocklist->insert(b);
    }
}

DistSCVector::~DistSCVector()
{
}

double
DistSCVector::get_element(int i) const
{
  double res;
  double *e = find_element(i);
  if (e) {
      res = *e;
      messagegrp()->bcast(res, messagegrp()->me());
    }
  else {
      messagegrp()->bcast(res, element_to_node(i));
    }
  return res;
}

void
DistSCVector::set_element(int i,double a)
{
  double *e = find_element(i);
  if (e) {
      *e = a;
    }
}

void
DistSCVector::accumulate_element(int i,double a)
{
  double *e = find_element(i);
  if (e) {
      *e += a;
    }
}

void
DistSCVector::accumulate(const SCVector*a)
{
  // make sure that the argument is of the correct type
  const DistSCVector* la
    = require_dynamic_cast(a,"DistSCVector::accumulate");

  // make sure that the dimensions match
  if (!dim()->equiv(la->dim())) {
      ExEnv::errn() << indent << "DistSCVector::accumulate(SCVector*a): "
           << "dimensions don't match\n";
      abort();
    }

  SCMatrixBlockListIter i1, i2;
  for (i1=la->blocklist->begin(),i2=blocklist->begin();
       i1!=la->blocklist->end() && i2!=blocklist->end();
       i1++,i2++) {
      int n = i1.block()->ndat();
      if (n != i2.block()->ndat()) {
          ExEnv::errn() << indent << "DistSCVector::accumulate "
               << "mismatch: internal error" << endl;
          abort();
        }
      double *dat1 = i1.block()->dat();
      double *dat2 = i2.block()->dat();
      for (int i=0; i(a,"DistSCVector::accumulate");

  // make sure that the dimensions match
  if (!((la->rowdim()->equiv(dim()) && la->coldim()->n() == 1)
        || (la->coldim()->equiv(dim()) && la->rowdim()->n() == 1))) {
      ExEnv::errn() << indent << "DistSCVector::accumulate(SCMatrix*a): "
           << "dimensions don't match\n";
      abort();
    }

  SCMatrixBlockListIter I, J;
  for (I = la->blocklist->begin(), J = blocklist->begin();
       I != la->blocklist->end() && J != blocklist->end();
       I++,J++) {
      int n = I.block()->ndat();
      if (n != J.block()->ndat()) {
          ExEnv::errn() << indent << "DistSCVector::accumulate(SCMatrix*a): "
               << "block lists do not match" << endl;
          abort();
        }
      double *dati = I.block()->dat();
      double *datj = J.block()->dat();
      for (int i=0; i(a,"DistSCVector::assign_v");

  // make sure that the dimensions match
  if (!dim()->equiv(la->dim())) {
      ExEnv::errn() << indent << "DistSCVector::assign_v(SCVector*a): "
           << "dimensions don't match\n";
      abort();
    }

  SCMatrixBlockListIter i1, i2;
  for (i1=la->blocklist->begin(),i2=blocklist->begin();
       i1!=la->blocklist->end() && i2!=blocklist->end();
       i1++,i2++) {
      int n = i1.block()->ndat();
      if (n != i2.block()->ndat()) {
          ExEnv::errn() << indent << "DistSCVector::assign "
               << "mismatch: internal error" << endl;
          abort();
        }
      double *dat1 = i1.block()->dat();
      double *dat2 = i2.block()->dat();
      for (int i=0; ibegin();
       I!=blocklist->end();
       I++) {
      Ref b = dynamic_cast(I.block());
      if (b.null()) {
          ExEnv::errn() << indent << "DistSCVector::assign "
               << "mismatch: internal error" << endl;
          abort();
        }
      int n = b->ndat();
      const double *dat1 = &a[b->istart];
      double *dat2 = b->dat();
      for (int i=0; i(a,"DistSCVector::scalar_product");

  // make sure that the dimensions match
  if (!dim()->equiv(la->dim())) {
      ExEnv::errn() << indent << "DistSCVector::scalar_product(SCVector*a): "
           << "dimensions don't match\n";
      abort();
    }

  double result = 0.0;
  SCMatrixBlockListIter i1, i2;
  for (i1=la->blocklist->begin(),i2=blocklist->begin();
       i1!=la->blocklist->end() && i2!=blocklist->end();
       i1++,i2++) {
      int n = i1.block()->ndat();
      if (n != i2.block()->ndat()) {
          ExEnv::errn() << indent << "DistSCVector::scalar_product: block mismatch: "
               << "internal error" << endl;
          abort();
        }
      double *dat1 = i1.block()->dat();
      double *dat2 = i2.block()->dat();
      for (int i=0; isum(result);
  return result;
}

void
DistSCVector::element_op(const Ref& op)
{
  SCMatrixBlockListIter i;
  for (i = blocklist->begin(); i != blocklist->end(); i++) {
      op->process_base(i.block());
    }
  if (op->has_collect()) op->collect(messagegrp());
}

void
DistSCVector::element_op(const Ref& op,
                          SCVector* m)
{
  DistSCVector *lm
      = require_dynamic_cast(m, "DistSCVector::element_op");

  if (!dim()->equiv(lm->dim())) {
      ExEnv::errn() << indent << "DistSCVector: bad element_op\n";
      abort();
    }

  SCMatrixBlockListIter i, j;
  for (i = blocklist->begin(), j = lm->blocklist->begin();
       i != blocklist->end();
       i++, j++) {
      op->process_base(i.block(), j.block());
    }
  if (op->has_collect()) op->collect(messagegrp());
}

void
DistSCVector::element_op(const Ref& op,
                          SCVector* m,SCVector* n)
{
  DistSCVector *lm
      = require_dynamic_cast(m, "DistSCVector::element_op");
  DistSCVector *ln
      = require_dynamic_cast(n, "DistSCVector::element_op");

  if (!dim()->equiv(lm->dim()) || !dim()->equiv(ln->dim())) {
      ExEnv::errn() << indent << "DistSCVector: bad element_op\n";
      abort();
    }
  SCMatrixBlockListIter i, j, k;
  for (i = blocklist->begin(),
           j = lm->blocklist->begin(),
           k = ln->blocklist->begin();
       i != blocklist->end();
       i++, j++, k++) {
      op->process_base(i.block(), j.block(), k.block());
    }
  if (op->has_collect()) op->collect(messagegrp());
}

void
DistSCVector::accumulate_product_rv(SCMatrix *pa, SCVector *pb)
{
  const char* name = "DistSCMatrix::accumulate_product_rv";
  // make sure that the arguments are of the correct type
  DistSCMatrix* a = require_dynamic_cast(pa,name);
  DistSCVector* b = require_dynamic_cast(pb,name);

  // make sure that the dimensions match
  if (!dim()->equiv(a->rowdim()) || !a->coldim()->equiv(b->dim())) {
      ExEnv::errn() << indent
           << "DistSCVector::accumulate_product_rv(SCMatrix*a,SCVector*b): "
           << "dimensions don't match\n";
      abort();
    }

  a->create_vecform(DistSCMatrix::Row);
  a->vecform_op(DistSCMatrix::CopyToVec);

  int n = dim()->n();
  double *res = new double[n];

  for (int i=0; i I = b->all_blocks(SCMatrixSubblockIter::Read);
  for (I->begin(); I->ready(); I->next()) {
      Ref blk
          = dynamic_cast(I->block());
      int n = blk->iend - blk->istart;
      int joff = blk->istart;
      double *data = blk->data;
      for (int i=0; invec; i++) {
          double *aveci = a->vec[i];
          for (int j=0; jvecoff] += aveci[j+joff]*data[j];
            }
        }
    }

  a->delete_vecform();

  messagegrp()->sum(res, n);
  I = local_blocks(SCMatrixSubblockIter::Accum);
  for (I->begin(); I->ready(); I->next()) {
      Ref blk
          = dynamic_cast(I->block());
      int n = blk->iend - blk->istart;
      int ioff = blk->istart;
      double *data = blk->data;
      for (int i=0; in();
  for (int i=0; i I = ((DistSCVector*)this)->local_blocks(SCMatrixSubblockIter::Read);
  for (I->begin(); I->ready(); I->next()) {
      Ref blk
          = dynamic_cast(I->block());
      int ni = blk->iend - blk->istart;
      int ioff = blk->istart;
      double *data = blk->data;
      for (int i=0; isum(res, n);
}

void
DistSCVector::convert(SCVector *v)
{
  SCVector::convert(v);
}

Ref
DistSCVector::local_blocks(SCMatrixSubblockIter::Access access)
{
  return new SCMatrixListSubblockIter(access, blocklist);
}

Ref
DistSCVector::all_blocks(SCMatrixSubblockIter::Access access)
{
  return new DistSCMatrixListSubblockIter(access, blocklist, messagegrp());
}

void
DistSCVector::vprint(const char *title, ostream& os, int prec) const
{
  double *data = new double[dim()->n()];
  convert(data);

  int i;
  int lwidth;
  double max=this->maxabs();

  max = (max==0.0) ? 1.0 : log10(max);
  if (max < 0.0) max=1.0;

  lwidth = prec+5+(int) max;

  os.setf(ios::fixed,ios::floatfield); os.precision(prec);
  os.setf(ios::right,ios::adjustfield);

  if (messagegrp()->me() == 0) {
    if (title)
      os << endl << indent << title << endl;
    else
      os << endl;

    if (n()==0) {
      os << indent << "empty vector\n";
      return;
    }

    for (i=0; i
DistSCVector::skit()
{
  return dynamic_cast(kit().pointer());
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/elemop.cc�������������������������������������������������������������0000644�0013352�0000144�00000061021�10262573303�017220� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// elemop.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 

using namespace sc;

/////////////////////////////////////////////////////////////////////////////
// SCElementOp member functions

static ClassDesc SCElementOp_cd(
  typeid(SCElementOp),"SCElementOp",1,"public SavableState",
  0, 0, 0);

SCElementOp::SCElementOp()
{
}

SCElementOp::~SCElementOp()
{
}

int
SCElementOp::has_collect()
{
  return 0;
}

void
SCElementOp::defer_collect(int)
{
}

int
SCElementOp::has_side_effects()
{
  return 0;
}

void
SCElementOp::collect(const Ref&)
{
}

bool
SCElementOp::threadsafe()
{
  return false;
}

bool
SCElementOp::cloneable()
{
  return false;
}

Ref
SCElementOp::clone()
{
  throw std::runtime_error("SCElementOp::clone: not implemented");
}

void
SCElementOp::collect(const Ref &)
{
  throw std::runtime_error("SCElementOp::collect(const Ref &): "
                           "not implemented");
}

void
SCElementOp::process_base(SCMatrixBlock* a)
{
  if (dynamic_cast(a))
    process_spec_rect(dynamic_cast(a));
  else if (dynamic_cast(a))
    process_spec_ltri(dynamic_cast(a));
  else if (dynamic_cast(a))
    process_spec_diag(dynamic_cast(a));
  else if (dynamic_cast(a))
    process_spec_vsimp(dynamic_cast(a));
  else if (dynamic_cast(a))
    process_spec_rectsub(dynamic_cast(a));
  else if (dynamic_cast(a))
    process_spec_ltrisub(dynamic_cast(a));
  else if (dynamic_cast(a))
    process_spec_diagsub(dynamic_cast(a));
  else if (dynamic_cast(a))
    process_spec_vsimpsub(dynamic_cast(a));
  else
    a->process(this);
}

// If specializations of SCElementOp do not handle a particle
// block type, then these functions will be called and will
// set up an appropiate block iterator which specializations
// of SCElementOp must handle since it is pure virtual.

void
SCElementOp::process_spec_rect(SCMatrixRectBlock* a)
{
  SCMatrixBlockIter*i = new SCMatrixRectBlockIter(a);
  SCMatrixBlockIter&r=*i;
  process(r);
  // this causes a SCMatrixRectBlock::operator int() to be
  // called with this = 0x0 using gcc 2.5.6
  // process(*i,b);
  delete i;
}
void
SCElementOp::process_spec_ltri(SCMatrixLTriBlock* a)
{
  SCMatrixBlockIter*i = new SCMatrixLTriBlockIter(a);
  process(*i);
  delete i;
}
void
SCElementOp::process_spec_diag(SCMatrixDiagBlock* a)
{
  SCMatrixBlockIter*i = new SCMatrixDiagBlockIter(a);
  process(*i);
  delete i;
}
void
SCElementOp::process_spec_vsimp(SCVectorSimpleBlock* a)
{
  SCMatrixBlockIter*i = new SCVectorSimpleBlockIter(a);
  process(*i);
  delete i;
}
void
SCElementOp::process_spec_rectsub(SCMatrixRectSubBlock* a)
{
  SCMatrixBlockIter*i = new SCMatrixRectSubBlockIter(a);
  SCMatrixBlockIter&r=*i;
  process(r);
  // this causes a SCMatrixRectBlock::operator int() to be
  // called with this = 0x0 using gcc 2.5.6
  // process(*i,b);
  delete i;
}
void
SCElementOp::process_spec_ltrisub(SCMatrixLTriSubBlock* a)
{
  SCMatrixBlockIter*i = new SCMatrixLTriSubBlockIter(a);
  process(*i);
  delete i;
}
void
SCElementOp::process_spec_diagsub(SCMatrixDiagSubBlock* a)
{
  SCMatrixBlockIter*i = new SCMatrixDiagSubBlockIter(a);
  process(*i);
  delete i;
}
void
SCElementOp::process_spec_vsimpsub(SCVectorSimpleSubBlock* a)
{
  SCMatrixBlockIter*i = new SCVectorSimpleSubBlockIter(a);
  process(*i);
  delete i;
}

/////////////////////////////////////////////////////////////////////////////
// SCElementOp2 member functions

static ClassDesc SCElementOp2_cd(
  typeid(SCElementOp2),"SCElementOp2",1,"public SavableState",
  0, 0, 0);

SCElementOp2::SCElementOp2()
{
}

SCElementOp2::~SCElementOp2()
{
}

int
SCElementOp2::has_collect()
{
  return 0;
}

void
SCElementOp2::defer_collect(int)
{
}

int
SCElementOp2::has_side_effects()
{
  return 0;
}

int
SCElementOp2::has_side_effects_in_arg()
{
  return 0;
}

void
SCElementOp2::collect(const Ref&)
{
}

void
SCElementOp2::process_base(SCMatrixBlock* a, SCMatrixBlock* b)
{
  a->process(this, b);
}

// If specializations of SCElementOp2 do not handle a particle
// block type, then these functions will be called and will
// set up an appropiate block iterator which specializations
// of SCElementOp2 must handle since it is pure virtual.

void
SCElementOp2::process_spec_rect(SCMatrixRectBlock* a,SCMatrixRectBlock* b)
{
  SCMatrixBlockIter*i = new SCMatrixRectBlockIter(a);
  SCMatrixBlockIter*j = new SCMatrixRectBlockIter(b);
  process(*i,*j);
  // this causes a SCMatrixRectBlock::operator int() to be
  // called with this = 0x0 using gcc 2.5.6
  // process(*i,b);
  delete i;
  delete j;
}
void
SCElementOp2::process_spec_ltri(SCMatrixLTriBlock* a,SCMatrixLTriBlock* b)
{
  SCMatrixBlockIter*i = new SCMatrixLTriBlockIter(a);
  SCMatrixBlockIter*j = new SCMatrixLTriBlockIter(b);
  process(*i,*j);
  delete i;
  delete j;
}
void
SCElementOp2::process_spec_diag(SCMatrixDiagBlock* a,SCMatrixDiagBlock* b)
{
  SCMatrixBlockIter*i = new SCMatrixDiagBlockIter(a);
  SCMatrixBlockIter*j = new SCMatrixDiagBlockIter(b);
  process(*i,*j);
  delete i;
  delete j;
}
void
SCElementOp2::process_spec_vsimp(SCVectorSimpleBlock* a,SCVectorSimpleBlock* b)
{
  SCMatrixBlockIter*i = new SCVectorSimpleBlockIter(a);
  SCMatrixBlockIter*j = new SCVectorSimpleBlockIter(b);
  process(*i,*j);
  delete i;
  delete j;
}

/////////////////////////////////////////////////////////////////////////////
// SCElementOp3 member functions

static ClassDesc SCElementOp3_cd(
  typeid(SCElementOp3),"SCElementOp3",1,"public SavableState",
  0, 0, 0);

SCElementOp3::SCElementOp3()
{
}

SCElementOp3::~SCElementOp3()
{
}

int
SCElementOp3::has_collect()
{
  return 0;
}

void
SCElementOp3::defer_collect(int)
{
}

int
SCElementOp3::has_side_effects()
{
  return 0;
}

int
SCElementOp3::has_side_effects_in_arg1()
{
  return 0;
}

int
SCElementOp3::has_side_effects_in_arg2()
{
  return 0;
}

void
SCElementOp3::collect(const Ref&)
{
}

void
SCElementOp3::process_base(SCMatrixBlock* a,
                           SCMatrixBlock* b,
                           SCMatrixBlock* c)
{
  a->process(this, b, c);
}

// If specializations of SCElementOp3 do not handle a particle
// block type, then these functions will be called and will
// set up an appropiate block iterator which specializations
// of SCElementOp3 must handle since it is pure virtual.

void
SCElementOp3::process_spec_rect(SCMatrixRectBlock* a,
                                SCMatrixRectBlock* b,
                                SCMatrixRectBlock* c)
{
  SCMatrixBlockIter*i = new SCMatrixRectBlockIter(a);
  SCMatrixBlockIter*j = new SCMatrixRectBlockIter(b);
  SCMatrixBlockIter*k = new SCMatrixRectBlockIter(c);
  process(*i,*j,*k);
  delete i;
  delete j;
  delete k;
}
void
SCElementOp3::process_spec_ltri(SCMatrixLTriBlock* a,
                                SCMatrixLTriBlock* b,
                                SCMatrixLTriBlock* c)
{
  SCMatrixBlockIter*i = new SCMatrixLTriBlockIter(a);
  SCMatrixBlockIter*j = new SCMatrixLTriBlockIter(b);
  SCMatrixBlockIter*k = new SCMatrixLTriBlockIter(c);
  process(*i,*j,*k);
  delete i;
  delete j;
  delete k;
}
void
SCElementOp3::process_spec_diag(SCMatrixDiagBlock* a,
                                SCMatrixDiagBlock* b,
                                SCMatrixDiagBlock* c)
{
  SCMatrixBlockIter*i = new SCMatrixDiagBlockIter(a);
  SCMatrixBlockIter*j = new SCMatrixDiagBlockIter(b);
  SCMatrixBlockIter*k = new SCMatrixDiagBlockIter(c);
  process(*i,*j,*k);
  delete i;
  delete j;
  delete k;
}
void
SCElementOp3::process_spec_vsimp(SCVectorSimpleBlock* a,
                                 SCVectorSimpleBlock* b,
                                 SCVectorSimpleBlock* c)
{
  SCMatrixBlockIter*i = new SCVectorSimpleBlockIter(a);
  SCMatrixBlockIter*j = new SCVectorSimpleBlockIter(b);
  SCMatrixBlockIter*k = new SCVectorSimpleBlockIter(c);
  process(*i,*j,*k);
  delete i;
  delete j;
  delete k;
}

/////////////////////////////////////////////////////////////////////////
// SCElementScale members

static ClassDesc SCElementScale_cd(
  typeid(SCElementScale),"SCElementScale",1,"public SCElementOp",
  0, 0, create);
SCElementScale::SCElementScale(double a):scale(a) {}
SCElementScale::SCElementScale(StateIn&s):
  SCElementOp(s)
{
  s.get(scale);
}
void
SCElementScale::save_data_state(StateOut&s)
{
  s.put(scale);
}
SCElementScale::~SCElementScale() {}
void
SCElementScale::process(SCMatrixBlockIter&i)
{
  for (i.reset(); i; ++i) {
      i.set(scale*i.get());
    }
}

int
SCElementScale::has_side_effects()
{
  return 1;
}

/////////////////////////////////////////////////////////////////////////
// SCElementScalarProduct members

static ClassDesc SCElementScalarProduct_cd(
  typeid(SCElementScalarProduct),"SCElementScalarProduct",1,"public SCElementOp2",
  0, 0, create);

SCElementScalarProduct::SCElementScalarProduct():
  deferred_(0), product(0.0)
{
}

SCElementScalarProduct::SCElementScalarProduct(StateIn&s):
  SCElementOp2(s)
{
  s.get(product);
  s.get(deferred_);
}

void
SCElementScalarProduct::save_data_state(StateOut&s)
{
  s.put(product);
  s.put(deferred_);
}

SCElementScalarProduct::~SCElementScalarProduct()
{
}

void
SCElementScalarProduct::process(SCMatrixBlockIter&i,
                                SCMatrixBlockIter&j)
{
  for (i.reset(),j.reset(); i; ++i,++j) {
      product += i.get()*j.get();
    }
}

int
SCElementScalarProduct::has_collect()
{
  return 1;
}

void
SCElementScalarProduct::defer_collect(int h)
{
  deferred_=h;
}

void
SCElementScalarProduct::collect(const Ref&grp)
{
  if (!deferred_)
    grp->sum(product);
}

double
SCElementScalarProduct::result()
{
  return product;
}

/////////////////////////////////////////////////////////////////////////
// SCDestructiveElementProduct members

static ClassDesc SCDestructiveElementProduct_cd(
  typeid(SCDestructiveElementProduct),"SCDestructiveElementProduct",1,"public SCElementOp2",
  0, 0, create);
SCDestructiveElementProduct::SCDestructiveElementProduct() {}
SCDestructiveElementProduct::SCDestructiveElementProduct(StateIn&s):
  SCElementOp2(s)
{
}
void
SCDestructiveElementProduct::save_data_state(StateOut&s)
{
}
SCDestructiveElementProduct::~SCDestructiveElementProduct() {}
void
SCDestructiveElementProduct::process(SCMatrixBlockIter&i,
                                     SCMatrixBlockIter&j)
{
  for (i.reset(),j.reset(); i; ++i,++j) {
      i.set(i.get()*j.get());
    }
}

int
SCDestructiveElementProduct::has_side_effects()
{
  return 1;
}

/////////////////////////////////////////////////////////////////////////
// SCElementInvert members

static ClassDesc SCElementInvert_cd(
  typeid(SCElementInvert),"SCElementInvert",1,"public SCElementOp",
  0, 0, create);
SCElementInvert::SCElementInvert(double threshold):
  threshold_(threshold),
  nbelowthreshold_(0),
  deferred_(0)
{}
SCElementInvert::SCElementInvert(StateIn&s):
  SCElementOp(s)
{
  s.get(threshold_);
  s.get(nbelowthreshold_);
  s.get(deferred_);
}
void
SCElementInvert::save_data_state(StateOut&s)
{
  s.put(threshold_);
  s.put(nbelowthreshold_);
  s.put(deferred_);
}
SCElementInvert::~SCElementInvert() {}
void
SCElementInvert::process(SCMatrixBlockIter&i)
{
  for (i.reset(); i; ++i) {
      double val = i.get();
      if (fabs(val) > threshold_) val = 1.0/val;
      else { val = 0.0; nbelowthreshold_++; }
      i.set(val);
    }
}

int
SCElementInvert::has_side_effects()
{
  return 1;
}
int
SCElementInvert::has_collect()
{
  return 1;
}
void
SCElementInvert::defer_collect(int h)
{
  deferred_=h;
}
void
SCElementInvert::collect(const Ref&msg)
{
  if (!deferred_)
    msg->sum(nbelowthreshold_);
}
void
SCElementInvert::collect(const Ref&op)
{
  throw std::runtime_error(
      "SCElementInvert::collect(const Ref &): not implemented");
}

/////////////////////////////////////////////////////////////////////////
// SCElementSquareRoot members

static ClassDesc SCElementSquareRoot_cd(
  typeid(SCElementSquareRoot),"SCElementSquareRoot",1,"public SCElementOp",
  0, 0, create);
SCElementSquareRoot::SCElementSquareRoot() {}
SCElementSquareRoot::SCElementSquareRoot(double a) {}
SCElementSquareRoot::SCElementSquareRoot(StateIn&s):
  SCElementOp(s)
{
}
void
SCElementSquareRoot::save_data_state(StateOut&s)
{
}
SCElementSquareRoot::~SCElementSquareRoot() {}
void
SCElementSquareRoot::process(SCMatrixBlockIter&i)
{
  for (i.reset(); i; ++i) {
      double val = i.get();
      if (val > 0.0) i.set(sqrt(i.get()));
      else i.set(0.0);
    }
}

int
SCElementSquareRoot::has_side_effects()
{
  return 1;
}

/////////////////////////////////////////////////////////////////////////
// SCElementMaxAbs members

static ClassDesc SCElementMaxAbs_cd(
  typeid(SCElementMaxAbs),"SCElementMaxAbs",1,"public SCElementOp",
  0, 0, create);

SCElementMaxAbs::SCElementMaxAbs():deferred_(0), r(0.0) {}
SCElementMaxAbs::SCElementMaxAbs(StateIn&s):
  SCElementOp(s)
{
  s.get(r);
  s.get(deferred_);
}
void
SCElementMaxAbs::save_data_state(StateOut&s)
{
  s.put(r);
  s.put(deferred_);
}
SCElementMaxAbs::~SCElementMaxAbs() {}
void
SCElementMaxAbs::process(SCMatrixBlockIter&i)
{
  for (i.reset(); i; ++i) {
      if (fabs(i.get()) > r) r = fabs(i.get());
    }
}
double
SCElementMaxAbs::result()
{
  return r;
}
int
SCElementMaxAbs::has_collect()
{
  return 1;
}
void
SCElementMaxAbs::defer_collect(int h)
{
  deferred_=h;
}
void
SCElementMaxAbs::collect(const Ref&msg)
{
  if (!deferred_)
    msg->max(r);
}
void
SCElementMaxAbs::collect(const Ref&op)
{
  throw std::runtime_error(
      "SCElementMaxAbs::collect(const Ref &): not implemented");
}

/////////////////////////////////////////////////////////////////////////
// SCElementKNorm members

static ClassDesc SCElementKNorm_cd(
  typeid(SCElementKNorm),"SCElementKNorm",1,"public SCElementOp",
  0, 0, create);

SCElementKNorm::SCElementKNorm(double k):deferred_(0), r_(0.0), k_(k) {}
SCElementKNorm::SCElementKNorm(StateIn&s):
  SCElementOp(s)
{
  s.get(k_);
  s.get(r_);
  s.get(deferred_);
}
void
SCElementKNorm::save_data_state(StateOut&s)
{
  s.put(r_);
  s.put(deferred_);
}
SCElementKNorm::~SCElementKNorm() {}
void
SCElementKNorm::process(SCMatrixBlockIter&i)
{
  for (i.reset(); i; ++i) {
    r_ += std::pow(std::abs(i.get()),k_);
  }
}
double
SCElementKNorm::result()
{
  return r_;
}
int
SCElementKNorm::has_collect()
{
  return 1;
}
void
SCElementKNorm::defer_collect(int h)
{
  deferred_=h;
}
void
SCElementKNorm::collect(const Ref&msg)
{
  if (!deferred_)
    msg->sum(r_);
  r_ = std::pow(r_,1.0/k_);
}
void
SCElementKNorm::collect(const Ref&op)
{
  throw std::runtime_error(
      "SCElementKNorm::collect(const Ref &): not implemented");
}

/////////////////////////////////////////////////////////////////////////
// SCElementMin members

static ClassDesc SCElementMinAbs_cd(
  typeid(SCElementMinAbs),"SCElementMinAbs",1,"public SCElementOp",
  0, 0, create);
SCElementMinAbs::SCElementMinAbs(double rinit):deferred_(0), r(rinit) {}
SCElementMinAbs::SCElementMinAbs(StateIn&s):
  SCElementOp(s)
{
  s.get(r);
  s.get(deferred_);
}
void
SCElementMinAbs::save_data_state(StateOut&s)
{
  s.put(r);
  s.put(deferred_);
}
SCElementMinAbs::~SCElementMinAbs() {}
void
SCElementMinAbs::process(SCMatrixBlockIter&i)
{
  for (i.reset(); i; ++i) {
      if (fabs(i.get()) < r) r = fabs(i.get());
    }
}
double
SCElementMinAbs::result()
{
  return r;
}
int
SCElementMinAbs::has_collect()
{
  return 1;
}
void
SCElementMinAbs::defer_collect(int h)
{
  deferred_=h;
}
void
SCElementMinAbs::collect(const Ref&msg)
{
  if (!deferred_)
    msg->min(r);
}
void
SCElementMinAbs::collect(const Ref&op)
{
  throw std::runtime_error(
      "SCElementMinAbs::collect(const Ref &): not implemented");
}

/////////////////////////////////////////////////////////////////////////
// SCElementSumAbs members

static ClassDesc SCElementSumAbs_cd(
  typeid(SCElementSumAbs),"SCElementSumAbs",1,"public SCElementOp",
  0, 0, create);
SCElementSumAbs::SCElementSumAbs():deferred_(0), r(0.0) {}
SCElementSumAbs::SCElementSumAbs(StateIn&s):
  SCElementOp(s)
{
  s.get(r);
  s.get(deferred_);
}
void
SCElementSumAbs::save_data_state(StateOut&s)
{
  s.put(r);
  s.put(deferred_);
}
SCElementSumAbs::~SCElementSumAbs() {}
void
SCElementSumAbs::process(SCMatrixBlockIter&i)
{
  for (i.reset(); i; ++i) {
      r += fabs(i.get());
    }
}
double
SCElementSumAbs::result()
{
  return r;
}
int
SCElementSumAbs::has_collect()
{
  return 1;
}
void
SCElementSumAbs::defer_collect(int h)
{
  deferred_=h;
}
void
SCElementSumAbs::collect(const Ref&msg)
{
  if (!deferred_)
    msg->sum(r);
}
void
SCElementSumAbs::collect(const Ref&op)
{
  throw std::runtime_error(
      "SCElementSumAbs::collect(const Ref &): not implemented");
}

/////////////////////////////////////////////////////////////////////////
// SCElementAssign members

static ClassDesc SCElementAssign_cd(
  typeid(SCElementAssign),"SCElementAssign",1,"public SCElementOp",
  0, 0, create);
SCElementAssign::SCElementAssign(double a):assign(a) {}
SCElementAssign::SCElementAssign(StateIn&s):
  SCElementOp(s)
{
  s.get(assign);
}
void
SCElementAssign::save_data_state(StateOut&s)
{
  s.put(assign);
}
SCElementAssign::~SCElementAssign() {}
void
SCElementAssign::process(SCMatrixBlockIter&i)
{
  for (i.reset(); i; ++i) {
      i.set(assign);
    }
}

int
SCElementAssign::has_side_effects()
{
  return 1;
}

/////////////////////////////////////////////////////////////////////////
// SCElementRandomize members

static ClassDesc SCElementRandomize_cd(
  typeid(SCElementRandomize),"SCElementRandomize",1,"public SCElementOp",
  0, 0, create);
SCElementRandomize::SCElementRandomize() {}
SCElementRandomize::SCElementRandomize(StateIn&s):
  SCElementOp(s)
{
}
void
SCElementRandomize::save_data_state(StateOut&s)
{
}
SCElementRandomize::~SCElementRandomize() {}
void
SCElementRandomize::process(SCMatrixBlockIter&i)
{
  for (i.reset(); i; ++i) {
#ifdef HAVE_DRAND48
      i.set(drand48()*(drand48()<0.5?1.0:-1.0));
#else
      int r=rand();
      double dr = (double) r / 32767.0;
      i.set(dr*(dr<0.5?1.0:-1.0));
#endif
    }
}

int
SCElementRandomize::has_side_effects()
{
  return 1;
}

/////////////////////////////////////////////////////////////////////////
// SCElementShiftDiagonal members

static ClassDesc SCElementShiftDiagonal_cd(
  typeid(SCElementShiftDiagonal),"SCElementShiftDiagonal",1,"public SCElementOp",
  0, 0, create);
SCElementShiftDiagonal::SCElementShiftDiagonal(double a):shift_diagonal(a) {}
SCElementShiftDiagonal::SCElementShiftDiagonal(StateIn&s):
  SCElementOp(s)
{
  s.get(shift_diagonal);
}
void
SCElementShiftDiagonal::save_data_state(StateOut&s)
{
  s.put(shift_diagonal);
}
SCElementShiftDiagonal::~SCElementShiftDiagonal() {}
void
SCElementShiftDiagonal::process(SCMatrixBlockIter&i)
{
  for (i.reset(); i; ++i) {
      if (i.i() == i.j()) i.set(shift_diagonal+i.get());
    }
}

int
SCElementShiftDiagonal::has_side_effects()
{
  return 1;
}

/////////////////////////////////////////////////////////////////////////
// SCElementScaleDiagonal members

static ClassDesc SCElementScaleDiagonal_cd(
  typeid(SCElementScaleDiagonal),"SCElementScaleDiagonal",1,"public SCElementOp",
  0, 0, create);
SCElementScaleDiagonal::SCElementScaleDiagonal(double a):scale_diagonal(a) {}
SCElementScaleDiagonal::SCElementScaleDiagonal(StateIn&s):
  SCElementOp(s)
{
  s.get(scale_diagonal);
}
void
SCElementScaleDiagonal::save_data_state(StateOut&s)
{
  s.put(scale_diagonal);
}
SCElementScaleDiagonal::~SCElementScaleDiagonal() {}
void
SCElementScaleDiagonal::process(SCMatrixBlockIter&i)
{
  for (i.reset(); i; ++i) {
      if (i.i() == i.j()) i.set(scale_diagonal*i.get());
    }
}

int
SCElementScaleDiagonal::has_side_effects()
{
  return 1;
}

/////////////////////////////////////////////////////////////////////////
// SCElementDot members

static ClassDesc SCElementDot_cd(
  typeid(SCElementDot),"SCElementDot",1,"public SCElementOp",
  0, 0, create);

SCElementDot::SCElementDot(double**a, double**b, int n):
  avects(a),
  bvects(b),
  length(n)
{
}

SCElementDot::SCElementDot(StateIn&s)
{
  ExEnv::errn() << indent << "SCElementDot does not permit StateIn CTOR\n";
  abort();
}

void
SCElementDot::save_data_state(StateOut&s)
{
  ExEnv::errn() << indent << "SCElementDot does not permit save_data_state\n";
  abort();
}

int
SCElementDot::has_side_effects()
{
  return 1;
}

void
SCElementDot::process(SCMatrixBlockIter&i)
{
  for (i.reset(); i; ++i) {
      double tmp = i.get();
      double* a = avects[i.i()];
      double* b = bvects[i.j()];
      for (int j = length; j; j--, a++, b++) {
          tmp += *a * *b;
        }
      i.accum(tmp);
    }
}

/////////////////////////////////////////////////////////////////////////
// SCElementAccumulateSCMatrix members

static ClassDesc SCElementAccumulateSCMatrix_cd(
  typeid(SCElementAccumulateSCMatrix),"SCElementAccumulateSCMatrix",1,"public SCElementOp",
  0, 0, 0);

SCElementAccumulateSCMatrix::SCElementAccumulateSCMatrix(SCMatrix*a):
  m(a)
{
}

int
SCElementAccumulateSCMatrix::has_side_effects()
{
  return 1;
}

void
SCElementAccumulateSCMatrix::process(SCMatrixBlockIter&i)
{
  for (i.reset(); i; ++i) {
      i.accum(m->get_element(i.i(), i.j()));
    }
}

/////////////////////////////////////////////////////////////////////////
// SCElementAccumulateSymmSCMatrix members

static ClassDesc SCElementAccumulateSymmSCMatrix_cd(
  typeid(SCElementAccumulateSymmSCMatrix),"SCElementAccumulateSymmSCMatrix",1,"public SCElementOp",
  0, 0, 0);

SCElementAccumulateSymmSCMatrix::SCElementAccumulateSymmSCMatrix(
    SymmSCMatrix*a):
  m(a)
{
}

int
SCElementAccumulateSymmSCMatrix::has_side_effects()
{
  return 1;
}

void
SCElementAccumulateSymmSCMatrix::process(SCMatrixBlockIter&i)
{
  for (i.reset(); i; ++i) {
      i.accum(m->get_element(i.i(), i.j()));
    }
}

/////////////////////////////////////////////////////////////////////////
// SCElementAccumulateDiagSCMatrix members

static ClassDesc SCElementAccumulateDiagSCMatrix_cd(
  typeid(SCElementAccumulateDiagSCMatrix),"SCElementAccumulateDiagSCMatrix",1,"public SCElementOp",
  0, 0, 0);

SCElementAccumulateDiagSCMatrix::SCElementAccumulateDiagSCMatrix(
    DiagSCMatrix*a):
  m(a)
{
}

int
SCElementAccumulateDiagSCMatrix::has_side_effects()
{
  return 1;
}

void
SCElementAccumulateDiagSCMatrix::process(SCMatrixBlockIter&i)
{
  for (i.reset(); i; ++i) {
      i.accum(m->get_element(i.i()));
    }
}

/////////////////////////////////////////////////////////////////////////
// SCElementAccumulateSCVector members

static ClassDesc SCElementAccumulateSCVector_cd(
  typeid(SCElementAccumulateSCVector),"SCElementAccumulateSCVector",1,"public SCElementOp",
  0, 0, 0);

SCElementAccumulateSCVector::SCElementAccumulateSCVector(SCVector*a):
  m(a)
{
}

int
SCElementAccumulateSCVector::has_side_effects()
{
  return 1;
}

void
SCElementAccumulateSCVector::process(SCMatrixBlockIter&i)
{
  for (i.reset(); i; ++i) {
      i.accum(m->get_element(i.i()));
    }
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/elemop.h��������������������������������������������������������������0000644�0013352�0000144�00000032331�10262573302�017063� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// elemop.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _math_scmat_elemop_h
#define _math_scmat_elemop_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 

namespace sc {

class SCMatrixBlock;
class SCMatrixBlockIter;
class SCMatrixRectBlock;
class SCMatrixLTriBlock;
class SCMatrixDiagBlock;
class SCVectorSimpleBlock;
class SCMatrixRectSubBlock;
class SCMatrixLTriSubBlock;
class SCMatrixDiagSubBlock;
class SCVectorSimpleSubBlock;

class SCMatrix;
class SymmSCMatrix;
class DiagSCMatrix;
class SCVector;

/** Objects of class SCElementOp are used to perform operations on the
    elements of matrices.  When the SCElementOp object is given to the
    element_op member of a matrix, each block the matrix is passed to one
    of the process, process_base, or process_base members. */
class SCElementOp: public SavableState {
  public:
    SCElementOp();
    SCElementOp(StateIn&s): SavableState(s) {}
    virtual ~SCElementOp();
    /** If duplicates of the SCElementOp exist (that is, there is more than
        one node), then if has_collect returns nonzero then collect is
        called with a MessageGrp reference after all of the blocks have
        been processed.  The default return value of has_collect is 0 and
        collect's default action is do nothing.  If defer_collect member is
        called with nonzero, collect will do nothing (this is only used by
        the blocked matrices). */
    virtual int has_collect();
    virtual void defer_collect(int);
    virtual void collect(const Ref&);
    /** Multithreaded use of cloneable SCElementOp objects requires that
        data from cloned objects be collected.  The default implementation
        will throw an exception. */
    virtual void collect(const Ref&);
    /** By default this returns nonzero.  If the ElementOp specialization
        will change any elements of the matrix, then this must be
        overridden to return nonzero. */
    virtual int has_side_effects();

    /** Returns true if this SCElementOp is threadsafe. The default
     * implementation returns false. */
    virtual bool threadsafe();

    /** Returns true if this SCElementOp supports the cloneable member. The
     * default implmentation returns false. */
    virtual bool cloneable();

    /** Returns a clone of this object.  This is needed for multithreaded
        use of SCElementOp objects that are not thread safe. The default
        implemenation throws an exception. */
    virtual Ref clone();

    /** This is the fallback routine to process blocks and is called
        by process_spec members that are not overridden. */
    virtual void process(SCMatrixBlockIter&) = 0;

    /** Lazy matrix implementors can call this member when the
        type of block specialization is unknown.  However, this
        will attempt to dynamic_cast block to a block specialization
        and will thus be less efficient. */
    void process_base(SCMatrixBlock*block);

    /** Matrices should call these members when the type of block is known.
        ElementOp specializations should override these when
        efficiency is important, since these give the most efficient access
        to the elements of the block. */
    virtual void process_spec_rect(SCMatrixRectBlock*);
    virtual void process_spec_ltri(SCMatrixLTriBlock*);
    virtual void process_spec_diag(SCMatrixDiagBlock*);
    virtual void process_spec_vsimp(SCVectorSimpleBlock*);
    virtual void process_spec_rectsub(SCMatrixRectSubBlock*);
    virtual void process_spec_ltrisub(SCMatrixLTriSubBlock*);
    virtual void process_spec_diagsub(SCMatrixDiagSubBlock*);
    virtual void process_spec_vsimpsub(SCVectorSimpleSubBlock*);
};

/** The SCElementOp2 class is very similar to the SCElementOp class except
    that pairs of blocks are treated simultaneously.  The two matrices
    involved must have identical storage layout, which will be the case if
    both matrices are of the same type and dimensions.  */
class SCElementOp2: public SavableState {
  public:
    SCElementOp2();
    SCElementOp2(StateIn&s): SavableState(s) {}
    virtual ~SCElementOp2();
    virtual int has_collect();
    virtual void defer_collect(int);
    virtual int has_side_effects();
    virtual int has_side_effects_in_arg();
    virtual void collect(const Ref&);
    virtual void process(SCMatrixBlockIter&,SCMatrixBlockIter&) = 0;
    void process_base(SCMatrixBlock*,SCMatrixBlock*);
    virtual void process_spec_rect(SCMatrixRectBlock*,SCMatrixRectBlock*);
    virtual void process_spec_ltri(SCMatrixLTriBlock*,SCMatrixLTriBlock*);
    virtual void process_spec_diag(SCMatrixDiagBlock*,SCMatrixDiagBlock*);
    virtual void process_spec_vsimp(SCVectorSimpleBlock*,SCVectorSimpleBlock*);
};

/** The SCElementOp3 class is very similar to the SCElementOp class except
    that a triplet of blocks is treated simultaneously.  The three matrices
    involved must have identical storage layout, which will be the case if
    all matrices are of the same type and dimensions.  */
class SCElementOp3: public SavableState {
  public:
    SCElementOp3();
    SCElementOp3(StateIn&s): SavableState(s) {}
    virtual ~SCElementOp3();
    virtual int has_collect();
    virtual void defer_collect(int);
    virtual int has_side_effects();
    virtual int has_side_effects_in_arg1();
    virtual int has_side_effects_in_arg2();
    virtual void collect(const Ref&);
    virtual void process(SCMatrixBlockIter&,
                         SCMatrixBlockIter&,
                         SCMatrixBlockIter&) = 0;
    void process_base(SCMatrixBlock*,SCMatrixBlock*,SCMatrixBlock*);
    virtual void process_spec_rect(SCMatrixRectBlock*,
                                   SCMatrixRectBlock*,
                                   SCMatrixRectBlock*);
    virtual void process_spec_ltri(SCMatrixLTriBlock*,
                                   SCMatrixLTriBlock*,
                                   SCMatrixLTriBlock*);
    virtual void process_spec_diag(SCMatrixDiagBlock*,
                                   SCMatrixDiagBlock*,
                                   SCMatrixDiagBlock*);
    virtual void process_spec_vsimp(SCVectorSimpleBlock*,
                                    SCVectorSimpleBlock*,
                                    SCVectorSimpleBlock*);
};

class SCElementScalarProduct: public SCElementOp2 {
  private:
    int deferred_;
    double product;
  public:
    SCElementScalarProduct();
    SCElementScalarProduct(StateIn&);
    ~SCElementScalarProduct();
    void save_data_state(StateOut&);
    void process(SCMatrixBlockIter&,SCMatrixBlockIter&);
    int has_collect();
    void defer_collect(int);
    void collect(const Ref&);
    double result();
    void init() { product = 0.0; }
};


class SCDestructiveElementProduct: public SCElementOp2 {
  public:
    SCDestructiveElementProduct();
    SCDestructiveElementProduct(StateIn&);
    ~SCDestructiveElementProduct();
    int has_side_effects();
    void save_data_state(StateOut&);
    void process(SCMatrixBlockIter&,SCMatrixBlockIter&);
};

class SCElementScale: public SCElementOp {
  private:
    double scale;
  public:
    SCElementScale(double a);
    SCElementScale(StateIn&);
    ~SCElementScale();
    int has_side_effects();
    void save_data_state(StateOut&);
    void process(SCMatrixBlockIter&);
};

class SCElementRandomize: public SCElementOp {
  private:
    double assign;
  public:
    SCElementRandomize();
    SCElementRandomize(StateIn&);
    ~SCElementRandomize();
    int has_side_effects();
    void save_data_state(StateOut&);
    void process(SCMatrixBlockIter&);
};

class SCElementAssign: public SCElementOp {
  private:
    double assign;
  public:
    SCElementAssign(double a);
    SCElementAssign(StateIn&);
    ~SCElementAssign();
    int has_side_effects();
    void save_data_state(StateOut&);
    void process(SCMatrixBlockIter&);
};

class SCElementSquareRoot: public SCElementOp {
  public:
    SCElementSquareRoot();
    SCElementSquareRoot(double a);
    SCElementSquareRoot(StateIn&);
    ~SCElementSquareRoot();
    int has_side_effects();
    void save_data_state(StateOut&);
    void process(SCMatrixBlockIter&);
};

class SCElementInvert: public SCElementOp {
  private:
    double threshold_;
    int nbelowthreshold_;
    int deferred_;
  public:
    SCElementInvert(double threshold = 0.0);
    SCElementInvert(StateIn&);
    ~SCElementInvert();
    int has_side_effects();
    void save_data_state(StateOut&);
    void process(SCMatrixBlockIter&);
    int has_collect();
    void defer_collect(int);
    void collect(const Ref&);
    void collect(const Ref&);
    int result() { return nbelowthreshold_; }
};


class SCElementScaleDiagonal: public SCElementOp {
  private:
    double scale_diagonal;
  public:
    SCElementScaleDiagonal(double a);
    SCElementScaleDiagonal(StateIn&);
    ~SCElementScaleDiagonal();
    int has_side_effects();
    void save_data_state(StateOut&);
    void process(SCMatrixBlockIter&);
};

class SCElementShiftDiagonal: public SCElementOp {
  private:
    double shift_diagonal;
  public:
    SCElementShiftDiagonal(double a);
    SCElementShiftDiagonal(StateIn&);
    ~SCElementShiftDiagonal();
    int has_side_effects();
    void save_data_state(StateOut&);
    void process(SCMatrixBlockIter&);
};

class SCElementMaxAbs: public SCElementOp {
  private:
    int deferred_;
    double r;
  public:
    SCElementMaxAbs();
    SCElementMaxAbs(StateIn&);
    ~SCElementMaxAbs();
    void save_data_state(StateOut&);
    void process(SCMatrixBlockIter&);
    int has_collect();
    void defer_collect(int);
    void collect(const Ref&);
    void collect(const Ref&);
    double result();
};


class SCElementMinAbs: public SCElementOp {
  private:
    int deferred_;
    double r;
  public:
    // rinit must be greater than the magnitude of the smallest element
    SCElementMinAbs(double rinit);
    SCElementMinAbs(StateIn&);
    ~SCElementMinAbs();
    void save_data_state(StateOut&);
    void process(SCMatrixBlockIter&);
    int has_collect();
    void defer_collect(int);
    void collect(const Ref&);
    void collect(const Ref&);
    double result();
};


class SCElementSumAbs: public SCElementOp {
  private:
    int deferred_;
    double r;
  public:
    SCElementSumAbs();
    SCElementSumAbs(StateIn&);
    ~SCElementSumAbs();
    void save_data_state(StateOut&);
    void process(SCMatrixBlockIter&);
    int has_collect();
    void defer_collect(int);
    void collect(const Ref&);
    void collect(const Ref&);
    double result();
    void init() { r = 0.0; }
};

/// Computed k-norm of matrix.
class SCElementKNorm: public SCElementOp {
  private:
    int deferred_;
    double r_;  // result
    double k_;  // norm parameter
  public:
    /// by default compute 2-norm
    SCElementKNorm(double k = 2.0);
    SCElementKNorm(StateIn&);
    ~SCElementKNorm();
    void save_data_state(StateOut&);
    void process(SCMatrixBlockIter&);
    int has_collect();
    void defer_collect(int);
    void collect(const Ref&);
    void collect(const Ref&);
    double result();
    void init() { r_ = 0.0; }
};

class SCElementDot: public SCElementOp {
  private:
    double** avects;
    double** bvects;
    int length;
  public:
    SCElementDot(StateIn&);
    void save_data_state(StateOut&);
    SCElementDot(double**a, double**b, int length);
    void process(SCMatrixBlockIter&);
    int has_side_effects();
};

class SCElementAccumulateSCMatrix: public SCElementOp {
  private:
    SCMatrix *m;
  public:
    SCElementAccumulateSCMatrix(SCMatrix *);
    int has_side_effects();
    void process(SCMatrixBlockIter&);
};

class SCElementAccumulateSymmSCMatrix: public SCElementOp {
  private:
    SymmSCMatrix *m;
  public:
    SCElementAccumulateSymmSCMatrix(SymmSCMatrix *);
    int has_side_effects();
    void process(SCMatrixBlockIter&);
};

class SCElementAccumulateDiagSCMatrix: public SCElementOp {
  private:
    DiagSCMatrix *m;
  public:
    SCElementAccumulateDiagSCMatrix(DiagSCMatrix *);
    int has_side_effects();
    void process(SCMatrixBlockIter&);
};

class SCElementAccumulateSCVector: public SCElementOp {
  private:
    SCVector *m;
  public:
    SCElementAccumulateSCVector(SCVector *);
    int has_side_effects();
    void process(SCMatrixBlockIter&);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/f77sym.in�������������������������������������������������������������0000644�0013352�0000144�00000000156�10303626442�017115� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������
#define F77_PDSTEQR
#define F77_DCOPY
#define F77_DNRM2
#define F77_DDOT
#define F77_DSCAL
#define F77_DAXPY
������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/linkage.h�������������������������������������������������������������0000644�0013352�0000144�00000002415�10271207440�017211� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// linkage.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _math_scmat_linkage_h
#define _math_scmat_linkage_h

#include 
#include 

#include 

namespace sc {

static ForceLink math_scmat_force_link_a_;
static ForceLink math_scmat_force_link_b_;

}

#endif
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/local.cc��������������������������������������������������������������0000644�0013352�0000144�00000004273�07452522326�017045� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// local.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#include 
#include 
#include 

using namespace sc;

/////////////////////////////////////////////////////////////////////////////
// LocalSCMatrixKit member functions

static ClassDesc LocalSCMatrixKit_cd(
  typeid(LocalSCMatrixKit),"LocalSCMatrixKit",1,"public SCMatrixKit",
  0, create, 0);

LocalSCMatrixKit::LocalSCMatrixKit()
{
}

LocalSCMatrixKit::LocalSCMatrixKit(const Ref& keyval):
  SCMatrixKit(keyval)
{
}

LocalSCMatrixKit::~LocalSCMatrixKit()
{
}

SCMatrix*
LocalSCMatrixKit::matrix(const RefSCDimension&d1, const RefSCDimension&d2)
{
  return new LocalSCMatrix(d1,d2,this);
}

SymmSCMatrix*
LocalSCMatrixKit::symmmatrix(const RefSCDimension&d)
{
  return new LocalSymmSCMatrix(d,this);
}

DiagSCMatrix*
LocalSCMatrixKit::diagmatrix(const RefSCDimension&d)
{
  return new LocalDiagSCMatrix(d,this);
}

SCVector*
LocalSCMatrixKit::vector(const RefSCDimension&d)
{
  return new LocalSCVector(d,this);

}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/local.h���������������������������������������������������������������0000644�0013352�0000144�00000021625�07452522326�016707� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// local.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma interface
#endif

#ifndef _math_scmat_local_h
#define _math_scmat_local_h

#include 
#include 
#include 

namespace sc {

class LocalSCMatrixKit;
class LocalSCVector;
class LocalSCMatrix;
class LocalSymmSCMatrix;
class LocalDiagSCMatrix;

/** The LocalSCMatrixKit produces matrices that work in a single processor
environment.  */
class LocalSCMatrixKit: public SCMatrixKit {
  public:
    LocalSCMatrixKit();
    LocalSCMatrixKit(const Ref&);
    ~LocalSCMatrixKit();
    SCMatrix* matrix(const RefSCDimension&,const RefSCDimension&);
    SymmSCMatrix* symmmatrix(const RefSCDimension&);
    DiagSCMatrix* diagmatrix(const RefSCDimension&);
    SCVector* vector(const RefSCDimension&);
};

class LocalSCVector: public SCVector {
    friend class LocalSCMatrix;
    friend class LocalSymmSCMatrix;
    friend class LocalDiagSCMatrix;
  private:
    Ref block;

    void resize(int);
  public:
    LocalSCVector();
    LocalSCVector(const RefSCDimension&,LocalSCMatrixKit*);
    ~LocalSCVector();
    void assign_val(double);
    void assign_v(SCVector*);
    void assign_p(const double*);

    void set_element(int,double);
    void accumulate_element(int,double);
    double get_element(int) const;
    void accumulate_product_sv(SymmSCMatrix*,SCVector*);
    void accumulate_product_rv(SCMatrix*,SCVector*);
    void accumulate(const SCVector*);
    void accumulate(const SCMatrix*);
    double scalar_product(SCVector*);
    void element_op(const Ref&);
    void element_op(const Ref&,
                    SCVector*);
    void element_op(const Ref&,
                    SCVector*,SCVector*);
    void vprint(const char* title=0,
                std::ostream& out=ExEnv::out0(), int =10) const;

    // return a pointer to the data for fast access
    double *get_data();
    
    Ref local_blocks(SCMatrixSubblockIter::Access);
    Ref all_blocks(SCMatrixSubblockIter::Access);
};

class LocalSCMatrix: public SCMatrix {
    friend class LocalSymmSCMatrix;
    friend class LocalDiagSCMatrix;
    friend class LocalSCVector;
  private:
    Ref block;
    double** rows;
  private:
    // utility functions
    int compute_offset(int,int) const;
    void resize(int,int);
  public:
    LocalSCMatrix(const RefSCDimension&,const RefSCDimension&,
                  LocalSCMatrixKit*);
    ~LocalSCMatrix();

    // implementations and overrides of virtual functions
    void assign_val(double);
    double get_element(int,int) const;
    void set_element(int,int,double);
    void accumulate_element(int,int,double);
    SCMatrix * get_subblock(int,int,int,int);
    void assign_subblock(SCMatrix*, int,int,int,int,int=0,int=0);
    void accumulate_subblock(SCMatrix*, int,int,int,int,int=0,int=0);
    SCVector * get_row(int i);
    SCVector * get_column(int i);
    void assign_row(SCVector *v, int i);
    void assign_column(SCVector *v, int i);
    void accumulate_row(SCVector *v, int i);
    void accumulate_column(SCVector *v, int i);
    void accumulate_outer_product(SCVector*,SCVector*);
    void accumulate_product_rr(SCMatrix*,SCMatrix*);
    void accumulate_product_rs(SCMatrix*,SymmSCMatrix*);
    void accumulate_product_rd(SCMatrix*,DiagSCMatrix*);
    void accumulate(const SCMatrix*);
    void accumulate(const SymmSCMatrix*);
    void accumulate(const DiagSCMatrix*);
    void accumulate(const SCVector*);
    void transpose_this();
    double invert_this();
    void svd_this(SCMatrix *U, DiagSCMatrix *sigma, SCMatrix *V);
    double solve_this(SCVector*);
    double determ_this();
    double trace();
    void schmidt_orthog(SymmSCMatrix*,int);
    int schmidt_orthog_tol(SymmSCMatrix*, double tol, double *res=0);
    void element_op(const Ref&);
    void element_op(const Ref&,
                    SCMatrix*);
    void element_op(const Ref&,
                    SCMatrix*,SCMatrix*);
    void vprint(const char* title=0,
                std::ostream& out=ExEnv::out0(), int =10) const;

    // return a pointer to the data for fast access
    double *get_data();
    double **get_rows();
    
    Ref local_blocks(SCMatrixSubblockIter::Access);
    Ref all_blocks(SCMatrixSubblockIter::Access);
};

class LocalSymmSCMatrix: public SymmSCMatrix {
    friend class LocalSCMatrix;
    friend class LocalDiagSCMatrix;
    friend class LocalSCVector;
  private:
    Ref block;
    double** rows;
  private:
    // utility functions
    int compute_offset(int,int) const;
    void resize(int n);
  public:
    LocalSymmSCMatrix(const RefSCDimension&, LocalSCMatrixKit*);
    ~LocalSymmSCMatrix();

    // implementations and overrides of virtual functions
    double get_element(int,int) const;
    void set_element(int,int,double);
    void accumulate_element(int,int,double);

    SCMatrix * get_subblock(int,int,int,int);
    SymmSCMatrix * get_subblock(int,int);
    void assign_subblock(SCMatrix*, int,int,int,int);
    void assign_subblock(SymmSCMatrix*, int,int);
    void accumulate_subblock(SCMatrix*, int,int,int,int);
    void accumulate_subblock(SymmSCMatrix*, int,int);
    SCVector * get_row(int i);
    void assign_row(SCVector *v, int i);
    void accumulate_row(SCVector *v, int i);

    void accumulate_product_rr(SCMatrix*,SCMatrix*);
    void accumulate(const SymmSCMatrix*);
    double invert_this();
    double solve_this(SCVector*);
    double trace();
    double determ_this();
    void gen_invert_this();

    double scalar_product(SCVector*);
    void diagonalize(DiagSCMatrix*,SCMatrix*);
    void accumulate_symmetric_outer_product(SCVector*);
    void accumulate_symmetric_product(SCMatrix*);
    void accumulate_symmetric_sum(SCMatrix*);
    void accumulate_transform(SCMatrix*,SymmSCMatrix*,
                              SCMatrix::Transform = SCMatrix::NormalTransform);
    void accumulate_transform(SCMatrix*,DiagSCMatrix*,
                              SCMatrix::Transform = SCMatrix::NormalTransform);
    void accumulate_transform(SymmSCMatrix*,SymmSCMatrix*);
    void element_op(const Ref&);
    void element_op(const Ref&,
                    SymmSCMatrix*);
    void element_op(const Ref&,
                    SymmSCMatrix*,SymmSCMatrix*);
    void vprint(const char* title=0,
                std::ostream& out=ExEnv::out0(), int =10) const;

    // return a pointer to the data for fast access
    double *get_data();
    double **get_rows();
    
    Ref local_blocks(SCMatrixSubblockIter::Access);
    Ref all_blocks(SCMatrixSubblockIter::Access);
};

class LocalDiagSCMatrix: public DiagSCMatrix {
    friend class LocalSCMatrix;
    friend class LocalSymmSCMatrix;
    friend class LocalSCVector;
  private:
    Ref block;
    void resize(int n);
  public:
    LocalDiagSCMatrix(const RefSCDimension&, LocalSCMatrixKit*);
    ~LocalDiagSCMatrix();

    // implementations and overrides of virtual functions
    void save_data_state(StateOut&);
    double get_element(int) const;
    void set_element(int,double);
    void accumulate_element(int,double);
    void accumulate(const DiagSCMatrix*);
    double invert_this();
    double determ_this();
    double trace();
    void gen_invert_this();

    void element_op(const Ref&);
    void element_op(const Ref&,
                    DiagSCMatrix*);
    void element_op(const Ref&,
                    DiagSCMatrix*,DiagSCMatrix*);
    void vprint(const char* title=0,
                std::ostream& out=ExEnv::out0(), int =10) const;

    // return a pointer to the data for fast access
    double *get_data();

    Ref local_blocks(SCMatrixSubblockIter::Access);
    Ref all_blocks(SCMatrixSubblockIter::Access);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�����������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/localdiag.cc����������������������������������������������������������0000644�0013352�0000144�00000013562�07452522326�017673� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// localdiag.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

/////////////////////////////////////////////////////////////////////////////
// LocalDiagSCMatrix member functions

static ClassDesc LocalDiagSCMatrix_cd(
  typeid(LocalDiagSCMatrix),"LocalDiagSCMatrix",1,"public DiagSCMatrix",
  0, 0, 0);

LocalDiagSCMatrix::LocalDiagSCMatrix(const RefSCDimension&a,
                                     LocalSCMatrixKit *kit):
  DiagSCMatrix(a,kit)
{
  resize(a->n());
}

LocalDiagSCMatrix::~LocalDiagSCMatrix()
{
}

void
LocalDiagSCMatrix::resize(int n)
{
  block = new SCMatrixDiagBlock(0,n);
}

double *
LocalDiagSCMatrix::get_data()
{
  return block->data;
}

double
LocalDiagSCMatrix::get_element(int i) const
{
  return block->data[i];
}

void
LocalDiagSCMatrix::set_element(int i,double a)
{
  block->data[i] = a;
}

void
LocalDiagSCMatrix::accumulate_element(int i,double a)
{
  block->data[i] += a;
}

void
LocalDiagSCMatrix::accumulate(const DiagSCMatrix*a)
{
  // make sure that the argument is of the correct type
  const LocalDiagSCMatrix* la
    = require_dynamic_cast(a,"LocalDiagSCMatrix::accumulate");

  // make sure that the dimensions match
  if (!dim()->equiv(la->dim())) {
      ExEnv::errn() << indent << "LocalDiagSCMatrix::accumulate(SCMatrix*a): "
           << "dimensions don't match\n";
      abort();
    }

  int nelem = n();
  for (int i=0; idata[i] += la->block->data[i];
}

double
LocalDiagSCMatrix::invert_this()
{
  double det = 1.0;
  int nelem = n();
  double*data = block->data;
  for (int i=0; idata;
  for (int i=0; i < nelem; i++) {
    det *= data[i];
  }
  return det;
}

double
LocalDiagSCMatrix::trace()
{
  double det = 0;
  int nelem = n();
  double *data = block->data;
  for (int i=0; i < nelem; i++) {
    det += data[i];
  }
  return det;
}

void
LocalDiagSCMatrix::gen_invert_this()
{
  int nelem = n();
  double *data = block->data;
  for (int i=0; i < nelem; i++) {
    if (fabs(data[i]) > 1.0e-8)
      data[i] = 1.0/data[i];
    else
      data[i] = 0;
  }
}

void
LocalDiagSCMatrix::element_op(const Ref& op)
{
  op->process_spec_diag(block.pointer());
}

void
LocalDiagSCMatrix::element_op(const Ref& op,
                              DiagSCMatrix* m)
{
  LocalDiagSCMatrix *lm
      = require_dynamic_cast(m,"LocalDiagSCMatrix::element_op");

  if (!dim()->equiv(lm->dim())) {
      ExEnv::errn() << indent << "LocalDiagSCMatrix: bad element_op\n";
      abort();
    }
  op->process_spec_diag(block.pointer(), lm->block.pointer());
}

void
LocalDiagSCMatrix::element_op(const Ref& op,
                              DiagSCMatrix* m,DiagSCMatrix* n)
{
  LocalDiagSCMatrix *lm
      = require_dynamic_cast(m,"LocalDiagSCMatrix::element_op");
  LocalDiagSCMatrix *ln
      = require_dynamic_cast(n,"LocalDiagSCMatrix::element_op");

  if (!dim()->equiv(lm->dim()) || !dim()->equiv(ln->dim())) {
      ExEnv::errn() << indent << "LocalDiagSCMatrix: bad element_op\n";
      abort();
    }
  op->process_spec_diag(block.pointer(),
                        lm->block.pointer(), ln->block.pointer());
}

// from Ed Seidl at the NIH (with a bit of hacking)
void
LocalDiagSCMatrix::vprint(const char *title, ostream& os, int prec) const
{
  int i;
  int lwidth;
  double max=this->maxabs();

  max = (max==0.0) ? 1.0 : log10(max);
  if (max < 0.0) max=1.0;

  lwidth = prec + 5 + (int) max;

  if (title)
    os << endl << indent << title << endl;
  else
    os << endl;

  if (n()==0) {
    os << indent << "empty matrix\n";
    return;
  }

  for (i=0; idata[i]);
  os << endl;

  os.flush();
}

Ref
LocalDiagSCMatrix::local_blocks(SCMatrixSubblockIter::Access access)
{
  if (messagegrp()->n() > 1) {
      ExEnv::errn() << indent
           << "LocalDiagSCMatrix::local_blocks: not valid for local matrices"
           << endl;
      abort();
    }
  Ref iter
      = new SCMatrixSimpleSubblockIter(access, block.pointer());
  return iter;
}

Ref
LocalDiagSCMatrix::all_blocks(SCMatrixSubblockIter::Access access)
{
  if (access == SCMatrixSubblockIter::Write) {
      ExEnv::errn() << indent << "LocalDiagSCMatrix::all_blocks: "
           << "Write access permitted for local blocks only"
           << endl;
      abort();
    }
  return local_blocks(access);
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
����������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/localrect.cc����������������������������������������������������������0000644�0013352�0000144�00000054562�07452522326�017731� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// localrect.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

extern "C" {
    int sing_(double *q, int *lq, int *iq, double *s, double *p,
              int *lp, int *ip, double *a, int *la, int *m, int *n,
              double *w);
};

/////////////////////////////////////////////////////////////////////////////
// LocalSCMatrix member functions

static ClassDesc LocalSCMatrix_cd(
  typeid(LocalSCMatrix),"LocalSCMatrix",1,"public SCMatrix",
  0, 0, 0);

static double **
init_rect_rows(double *data, int ni,int nj)
{
  double** r = new double*[ni];
  int i;
  for (i=0; in(),b->n());
}

LocalSCMatrix::~LocalSCMatrix()
{
  if (rows) delete[] rows;
}

int
LocalSCMatrix::compute_offset(int i,int j) const
{
  if (i<0 || j<0 || i>=d1->n() || j>=d2->n()) {
      ExEnv::errn() << indent << "LocalSCMatrix: index out of bounds\n";
      abort();
    }
  return i*(d2->n()) + j;
}

void
LocalSCMatrix::resize(int nr, int nc)
{
  block = new SCMatrixRectBlock(0,nr,0,nc);
  if (rows) delete[] rows;
  rows = init_rect_rows(block->data,nr,nc);
}

double *
LocalSCMatrix::get_data()
{
  return block->data;
}

double **
LocalSCMatrix::get_rows()
{
  return rows;
}

double
LocalSCMatrix::get_element(int i,int j) const
{
  int off = compute_offset(i,j);
  return block->data[off];
}

void
LocalSCMatrix::set_element(int i,int j,double a)
{
  int off = compute_offset(i,j);
  block->data[off] = a;
}

void
LocalSCMatrix::accumulate_element(int i,int j,double a)
{
  int off = compute_offset(i,j);
  block->data[off] += a;
}

SCMatrix *
LocalSCMatrix::get_subblock(int br, int er, int bc, int ec)
{
  int nsrow = er-br+1;
  int nscol = ec-bc+1;

  if (nsrow > nrow() || nscol > ncol()) {
      ExEnv::errn() << indent <<
          "LocalSCMatrix::get_subblock: trying to get too big a subblock (" <<
          nsrow << "," << nscol << ") from (" <<
          nrow() << "," << ncol() << ")\n";
      abort();
    }
  
  RefSCDimension dnrow;
  if (nsrow==nrow()) dnrow = rowdim();
  else dnrow = new SCDimension(nsrow);

  RefSCDimension dncol;
  if (nscol==ncol()) dncol = coldim();
  else dncol = new SCDimension(nscol);

  SCMatrix * sb = kit()->matrix(dnrow,dncol);
  sb->assign(0.0);

  LocalSCMatrix *lsb =
    require_dynamic_cast(sb, "LocalSCMatrix::get_subblock");

  for (int i=0; i < nsrow; i++)
    for (int j=0; j < nscol; j++)
      lsb->rows[i][j] = rows[i+br][j+bc];
      
  return sb;
}

void
LocalSCMatrix::assign_subblock(SCMatrix*sb, int br, int er, int bc, int ec,
                               int source_br, int source_bc)
{
  LocalSCMatrix *lsb =
    require_dynamic_cast(sb, "LocalSCMatrix::assign_subblock");

  int nsrow = er-br+1;
  int nscol = ec-bc+1;

  if (nsrow > nrow() || nscol > ncol()) {
      ExEnv::errn() << indent <<
          "LocalSCMatrix::assign_subblock: trying to assign too big a " <<
          "subblock (" << nsrow << "," << nscol << " to (" <<
          nrow() << "," << ncol() << ")\n";
      abort();
    }
  
  for (int i=0; i < nsrow; i++)
    for (int j=0; j < nscol; j++)
      rows[i+br][j+bc] = lsb->rows[source_br + i][source_bc + j];
}

void
LocalSCMatrix::accumulate_subblock(SCMatrix*sb, int br, int er, int bc, int ec,
                                   int source_br, int source_bc)
{
  LocalSCMatrix *lsb =
    require_dynamic_cast(sb, "LocalSCMatrix::accumulate_subblock");

  int nsrow = er-br+1;
  int nscol = ec-bc+1;

  if (nsrow > nrow() || nscol > ncol()) {
      ExEnv::errn() << indent << "LocalSCMatrix::accumulate_subblock: " <<
          "trying to accumulate too big a subblock (" <<
          nsrow << "," << nscol << " to (" <<
          nrow() << "," << ncol() << ")\n";
      abort();
    }
  
  for (int i=0; i < nsrow; i++)
    for (int j=0; j < nscol; j++)
      rows[i+br][j+bc] += lsb->rows[source_br + i][source_bc + j]; 
}

SCVector *
LocalSCMatrix::get_row(int i)
{
  if (i >= nrow()) {
      ExEnv::errn() << indent << "LocalSCMatrix::get_row: trying to get invalid row " <<
          i << " max " << nrow() << endl;
      abort();
    }
  
  SCVector * v = kit()->vector(coldim());

  LocalSCVector *lv =
    require_dynamic_cast(v, "LocalSCMatrix::get_row");

  for (int j=0; j < ncol(); j++)
    lv->set_element(j,rows[i][j]);
      
  return v;
}

void
LocalSCMatrix::assign_row(SCVector *v, int i)
{
  if (i >= nrow()) {
      ExEnv::errn() << indent <<
          "LocalSCMatrix::assign_row: trying to assign invalid row " <<
          i << " max " << nrow() << endl;
      abort();
    }
  
  if (v->n() != ncol()) {
      ExEnv::errn() << indent << "LocalSCMatrix::assign_row: vector is wrong size " <<
          " is " << v->n() << ", should be " << ncol() << endl;
      abort();
    }
  
  LocalSCVector *lv =
    require_dynamic_cast(v, "LocalSCMatrix::assign_row");

  for (int j=0; j < ncol(); j++)
    rows[i][j] = lv->get_element(j);
}

void
LocalSCMatrix::accumulate_row(SCVector *v, int i)
{
  if (i >= nrow()) {
      ExEnv::errn() << indent <<
          "LocalSCMatrix::accumulate_row: trying to assign invalid row " <<
          i << " max " << nrow() << endl;
      abort();
    }
  
  if (v->n() != ncol()) {
      ExEnv::errn() << indent <<
          "LocalSCMatrix::accumulate_row: vector is wrong size " <<
          "is " << v->n() << ", should be " << ncol() << endl;
      abort();
    }
  
  LocalSCVector *lv =
    require_dynamic_cast(v, "LocalSCMatrix::accumulate_row");

  for (int j=0; j < ncol(); j++)
    rows[i][j] += lv->get_element(j);
}

SCVector *
LocalSCMatrix::get_column(int i)
{
  if (i >= ncol()) {
      ExEnv::errn() << indent <<
          "LocalSCMatrix::get_column: trying to get invalid column " <<
          i << " max " << ncol() << endl;
      abort();
    }
  
  SCVector * v = kit()->vector(rowdim());

  LocalSCVector *lv =
    require_dynamic_cast(v, "LocalSCMatrix::get_column");

  for (int j=0; j < nrow(); j++)
    lv->set_element(j,rows[j][i]);
      
  return v;
}

void
LocalSCMatrix::assign_column(SCVector *v, int i)
{
  if (i >= ncol()) {
      ExEnv::errn() << indent <<
          "LocalSCMatrix::assign_column: trying to assign invalid column " <<
          i << " max " << ncol() << endl;
      abort();
    }
  
  if (v->n() != nrow()) {
      ExEnv::errn() << indent <<
          "LocalSCMatrix::assign_column: vector is wrong size " <<
          "is " << v->n() << ", should be " << nrow() << endl;
      abort();
    }
  
  LocalSCVector *lv =
    require_dynamic_cast(v, "LocalSCMatrix::assign_column");

  for (int j=0; j < nrow(); j++)
    rows[j][i] = lv->get_element(j);
}

void
LocalSCMatrix::accumulate_column(SCVector *v, int i)
{
  if (i >= ncol()) {
      ExEnv::errn() << indent <<
          "LocalSCMatrix::accumulate_column: trying to assign invalid column "
           << i << " max " << ncol() << endl;
      abort();
    }
  
  if (v->n() != nrow()) {
      ExEnv::errn() << indent <<
          "LocalSCMatrix::accumulate_column: vector is wrong size " <<
          "is " << v->n() << ", should be " << nrow() << endl;
      abort();
    }
  
  LocalSCVector *lv =
    require_dynamic_cast(v, "LocalSCMatrix::accumulate_column");

  for (int j=0; j < nrow(); j++)
    rows[j][i] += lv->get_element(j);
}

void
LocalSCMatrix::assign_val(double a)
{
  int n = d1->n() * d2->n();
  double *data = block->data;
  for (int i=0; i(a,name);
  LocalSCMatrix* lb = require_dynamic_cast(b,name);

  // make sure that the dimensions match
  if (!rowdim()->equiv(la->rowdim()) || !coldim()->equiv(lb->coldim()) ||
      !la->coldim()->equiv(lb->rowdim())) {
      ExEnv::errn() << indent << "LocalSCMatrix::accumulate_product: bad dim" << endl;
      ExEnv::errn() << indent << "this row and col dimension:" << endl;
      rowdim()->print(ExEnv::errn());
      coldim()->print(ExEnv::errn());
      ExEnv::errn() << indent << "a row and col dimension:" << endl;
      a->rowdim()->print(ExEnv::errn());
      a->coldim()->print(ExEnv::errn());
      ExEnv::errn() << indent << "b row and col dimension:" << endl;
      b->rowdim()->print(ExEnv::errn());
      b->coldim()->print(ExEnv::errn());
      abort();
    }

  cmat_mxm(la->rows, 0,
           lb->rows, 0,
           rows, 0,
           nrow(), la->ncol(), this->ncol(),
           1);
}

// does the outer product a x b.  this must have rowdim() == a->dim() and
// coldim() == b->dim()
void
LocalSCMatrix::accumulate_outer_product(SCVector*a,SCVector*b)
{
  const char* name = "LocalSCMatrix::accumulate_outer_product";
  // make sure that the arguments are of the correct type
  LocalSCVector* la = require_dynamic_cast(a,name);
  LocalSCVector* lb = require_dynamic_cast(b,name);

  // make sure that the dimensions match
  if (!rowdim()->equiv(la->dim()) || !coldim()->equiv(lb->dim())) {
      ExEnv::errn() << indent <<
          "LocalSCMatrix::accumulate_outer_product(SCVector*a,SCVector*b): " <<
          "dimensions don't match" << endl;
      abort();
    }

  int nr = a->n();
  int nc = b->n();
  int i, j;
  double* adat = la->block->data;
  double* bdat = lb->block->data;
  double** thisdat = rows;
  for (i=0; i(a,name);
  LocalSymmSCMatrix* lb = require_dynamic_cast(b,name);

  // make sure that the dimensions match
  if (!rowdim()->equiv(la->rowdim()) || !coldim()->equiv(lb->dim()) ||
      !la->coldim()->equiv(lb->dim())) {
      ExEnv::errn() << indent <<
          "LocalSCMatrix::accumulate_product_rs(SCMatrix*a,SymmSCMatrix*b): " <<
          "dimensions don't match" << endl;
      abort();
    }

  double **cd = rows;
  double **ad = la->rows;
  double **bd = lb->rows;
  int ni = a->rowdim().n();
  int njk = b->dim().n();
  int i, j, k;
  for (i=0; i(a,name);
  LocalDiagSCMatrix* lb = require_dynamic_cast(b,name);

  // make sure that the dimensions match
  if (!rowdim()->equiv(la->rowdim()) || !coldim()->equiv(lb->dim()) ||
      !la->coldim()->equiv(lb->dim())) {
      ExEnv::errn() << indent <<
          "LocalSCMatrix::accumulate_product_rd(SCMatrix*a,DiagSCMatrix*b): " <<
          "dimensions don't match" << endl;
      abort();
    }

  double **cd = rows;
  double **ad = la->rows;
  double *bd = lb->block->data;
  int ni = a->rowdim().n();
  int nj = b->dim().n();
  int i, j;
  for (i=0; i(a,"LocalSCMatrix::accumulate");

  // make sure that the dimensions match
  if (!rowdim()->equiv(la->rowdim()) || !coldim()->equiv(la->coldim())) {
      ExEnv::errn() << indent << "LocalSCMatrix::accumulate(SCMatrix*a): " <<
          "dimensions don't match" << endl;
      abort();
    }

  int nelem = this->ncol() * this->nrow();
  int i;
  for (i=0; idata[i] += la->block->data[i];
}

void
LocalSCMatrix::accumulate(const SymmSCMatrix*a)
{
  // make sure that the arguments is of the correct type
  const LocalSymmSCMatrix* la
    = require_dynamic_cast(a,"LocalSCMatrix::accumulate");

  // make sure that the dimensions match
  if (!rowdim()->equiv(la->dim()) || !coldim()->equiv(la->dim())) {
      ExEnv::errn() << indent << "LocalSCMatrix::accumulate(SymmSCMatrix*a): " <<
          "dimensions don't match" << endl;
      abort();
    }

  int n = this->ncol();
  double *dat = la->block->data;
  int i, j;
  for (i=0; idata[i*n+j] += tmp;
          block->data[j*n+i] += tmp;
          dat++;
        }
      block->data[i*n+i] += *dat++;
    }
}

void
LocalSCMatrix::accumulate(const DiagSCMatrix*a)
{
  // make sure that the arguments is of the correct type
  const LocalDiagSCMatrix* la
    = require_dynamic_cast(a,"LocalSCMatrix::accumulate");

  // make sure that the dimensions match
  if (!rowdim()->equiv(la->dim()) || !coldim()->equiv(la->dim())) {
      ExEnv::errn() << indent << "LocalSCMatrix::accumulate(DiagSCMatrix*a): " <<
          "dimensions don't match\n";
      abort();
    }

  int n = this->ncol();
  double *dat = la->block->data;
  int i;
  for (i=0; idata[i*n+i] += *dat++;
    }
}

void
LocalSCMatrix::accumulate(const SCVector*a)
{
  // make sure that the arguments is of the correct type
  const LocalSCVector* la
    = require_dynamic_cast(a,"LocalSCVector::accumulate");

  // make sure that the dimensions match
  if (!((rowdim()->equiv(la->dim()) && coldim()->n() == 1)
        || (coldim()->equiv(la->dim()) && rowdim()->n() == 1))) {
      ExEnv::errn() << indent << "LocalSCMatrix::accumulate(SCVector*a): " <<
          "dimensions don't match" << endl;
      abort();
    }

  int n = this->ncol();
  double *dat = la->block->data;
  int i;
  for (i=0; idata[i*n+i] += *dat++;
    }
}

void
LocalSCMatrix::transpose_this()
{
  cmat_transpose_matrix(rows,nrow(),ncol());
  delete[] rows;
  rows = new double*[ncol()];
  cmat_matrix_pointers(rows,block->data,ncol(),nrow());
  RefSCDimension tmp = d1;
  d1 = d2;
  d2 = tmp;

  int itmp = block->istart;
  block->istart = block->jstart;
  block->jstart = itmp;

  itmp = block->iend;
  block->iend = block->jend;
  block->jend = itmp;
}

double
LocalSCMatrix::invert_this()
{
  if (nrow() != ncol()) {
      ExEnv::errn() << indent << "LocalSCMatrix::invert_this: matrix is not square\n";
      abort();
    }
  return cmat_invert(rows,0,nrow());
}

double
LocalSCMatrix::determ_this()
{
  if (nrow() != ncol()) {
      ExEnv::errn() << indent << "LocalSCMatrix::determ_this: matrix is not square\n";
      abort();
    }
  return cmat_determ(rows,0,nrow());
}

double
LocalSCMatrix::trace()
{
  if (nrow() != ncol()) {
      ExEnv::errn() << indent << "LocalSCMatrix::trace: matrix is not square\n";
      abort();
    }
  double ret=0;
  int i;
  for (i=0; i < nrow(); i++)
    ret += rows[i][i];
  return ret;
}

void
LocalSCMatrix::svd_this(SCMatrix *U, DiagSCMatrix *sigma, SCMatrix *V)
{
  LocalSCMatrix* lU =
    require_dynamic_cast(U,"LocalSCMatrix::svd_this");
  LocalSCMatrix* lV =
    require_dynamic_cast(V,"LocalSCMatrix::svd_this");
  LocalDiagSCMatrix* lsigma =
    require_dynamic_cast(sigma,"LocalSCMatrix::svd_this");

  RefSCDimension mdim = rowdim();
  RefSCDimension ndim = coldim();
  int m = mdim.n();
  int n = ndim.n();

  RefSCDimension pdim;
  if (m == n && m == sigma->dim().n())
    pdim = sigma->dim();
  else if (mequiv(lU->rowdim()) ||
      !mdim->equiv(lU->coldim()) ||
      !ndim->equiv(lV->rowdim()) ||
      !ndim->equiv(lV->coldim()) ||
      !pdim->equiv(sigma->dim())) {
      ExEnv::errn() << indent << "LocalSCMatrix: svd_this: dimension mismatch\n";
      abort();
    }

  // form a fortran style matrix for the SVD routines
  double *dA = new double[m*n];
  double *dU = new double[m*m];
  double *dV = new double[n*n];
  double *dsigma = new double[n];
  double *w = new double[(3*p-1>m)?(3*p-1):m];

  int i,j;
  for (i=0; iblock->data[i*n + j];
        }
    }

  int three = 3;

  sing_(dU, &m, &three, dsigma, dV, &n, &three, dA, &m, &m, &n, w);

  for (i=0; iblock->data[i*m + j] = dU[i + j*m];
        }
    }

  for (i=0; iblock->data[i*n + j] = dV[i + j*n];
        }
    }

  for (i=0; iblock->data[i] = dsigma[i];
    }

  delete[] dA;
  delete[] dU;
  delete[] dV;
  delete[] dsigma;
  delete[] w;
}

double
LocalSCMatrix::solve_this(SCVector*v)
{
  LocalSCVector* lv =
    require_dynamic_cast(v,"LocalSCMatrix::solve_this");
  
  // make sure that the dimensions match
  if (!rowdim()->equiv(lv->dim())) {
      ExEnv::errn() << indent << "LocalSCMatrix::solve_this(SCVector*v): " <<
          "dimensions don't match" << endl;
      abort();
    }

  return cmat_solve_lin(rows,0,lv->block->data,nrow());
}

void
LocalSCMatrix::schmidt_orthog(SymmSCMatrix *S, int nc)
{
  LocalSymmSCMatrix* lS =
    require_dynamic_cast(S,"LocalSCMatrix::schmidt_orthog");
  
  // make sure that the dimensions match
  if (!rowdim()->equiv(lS->dim())) {
      ExEnv::errn() << indent << "LocalSCMatrix::schmidt_orthog(): " <<
          "dimensions don't match\n";
      abort();
    }

  cmat_schmidt(rows,lS->block->data,nrow(),nc);
}

int
LocalSCMatrix::schmidt_orthog_tol(SymmSCMatrix *S, double tol, double *res)
{
  LocalSymmSCMatrix* lS =
    require_dynamic_cast(S,"LocalSCMatrix::schmidt_orthog");
  
  // make sure that the dimensions match
  if (!rowdim()->equiv(lS->dim())) {
      ExEnv::errn() << indent << "LocalSCMatrix::schmidt_orthog(): " <<
          "dimensions don't match\n";
      abort();
    }

  return cmat_schmidt_tol(rows,lS->block->data,nrow(),ncol(),tol,res);
}

void
LocalSCMatrix::element_op(const Ref& op)
{
  op->process_spec_rect(block.pointer());
}

void
LocalSCMatrix::element_op(const Ref& op,
                          SCMatrix* m)
{
  LocalSCMatrix *lm
      = require_dynamic_cast(m,"LocalSCMatrix::element_op");

  if (!rowdim()->equiv(lm->rowdim()) || !coldim()->equiv(lm->coldim())) {
      ExEnv::errn() << indent << "LocalSCMatrix: bad element_op\n";
      abort();
    }
  op->process_spec_rect(block.pointer(), lm->block.pointer());
}

void
LocalSCMatrix::element_op(const Ref& op,
                          SCMatrix* m,SCMatrix* n)
{
  LocalSCMatrix *lm
      = require_dynamic_cast(m,"LocalSCMatrix::element_op");
  LocalSCMatrix *ln
      = require_dynamic_cast(n,"LocalSCMatrix::element_op");

  if (!rowdim()->equiv(lm->rowdim()) || !coldim()->equiv(lm->coldim()) ||
      !rowdim()->equiv(ln->rowdim()) || !coldim()->equiv(ln->coldim())) {
      ExEnv::errn() << indent << "LocalSCMatrix: bad element_op\n";
      abort();
    }
  op->process_spec_rect(block.pointer(),
                        lm->block.pointer(), ln->block.pointer());
}

// from Ed Seidl at the NIH
void
LocalSCMatrix::vprint(const char *title, ostream& os, int prec) const
{
  int ii,jj,kk,nn;
  int i,j;
  int lwidth,width;
  double max=this->maxabs();

  max = (max==0.0) ? 1.0 : log10(max);
  if (max < 0.0) max=1.0;

  lwidth = prec + 5 + (int) max;
  width = 75/(lwidth+SCFormIO::getindent(os));

  if (title)
    os << endl << indent << title << endl;
  else
    os << endl;

  if (nrow()==0 || ncol()==0) {
    os << indent << "empty matrix\n";
    return;
  }

  for (ii=jj=0;;) {
    ii++; jj++;
    kk=width*jj;
    nn = (ncol()>kk) ? kk : ncol();

    // print column indices
    os << indent;
    for (i=ii; i <= nn; i++)
      os << scprintf("%*d",lwidth,i);
    os << endl;

    // print the rows
    for (i=0; i < nrow() ; i++) {
      os << indent << scprintf("%5d",i+1);
      for (j=ii-1; j < nn; j++)
        os << scprintf("%*.*f",lwidth,prec,rows[i][j]);
      os << endl;
    }
    os << endl;

    if (ncol() <= kk) {
      os.flush();
      return;
    }

    ii=kk;
  }
}

Ref
LocalSCMatrix::local_blocks(SCMatrixSubblockIter::Access access)
{
  if (messagegrp()->n() > 1) {
      ExEnv::errn() << indent
           << "LocalSCMatrix::local_blocks: not valid for local matrices"
           << endl;
      abort();
    }
  Ref iter
      = new SCMatrixSimpleSubblockIter(access, block.pointer());
  return iter;
}

Ref
LocalSCMatrix::all_blocks(SCMatrixSubblockIter::Access access)
{
  if (access == SCMatrixSubblockIter::Write) {
      ExEnv::errn() << indent << "LocalSCMatrix::all_blocks: "
           << "Write access permitted for local blocks only"
           << endl;
      abort();
    }
  return local_blocks(access);
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
����������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/localsymm.cc����������������������������������������������������������0000644�0013352�0000144�00000051433�07452522326�017753� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// localsymm.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

#include 
#include 
#include 
#include 
#include 
#include 

#include 

using namespace std;
using namespace sc;

/////////////////////////////////////////////////////////////////////////////
// LocalSymmSCMatrix member functions

static ClassDesc LocalSymmSCMatrix_cd(
  typeid(LocalSymmSCMatrix),"LocalSymmSCMatrix",1,"public SymmSCMatrix",
  0, 0, 0);

static double **
init_symm_rows(double *data, int n)
{
  double** r = new double*[n];
  for (int i=0; in());
}

LocalSymmSCMatrix::~LocalSymmSCMatrix()
{
  if (rows) delete[] rows;
}

int
LocalSymmSCMatrix::compute_offset(int i,int j) const
{
  if (i<0 || j<0 || i>=d->n() || j>=d->n()) {
      ExEnv::errn() << indent << "LocalSymmSCMatrix: index out of bounds\n";
      abort();
    }
  return ij_offset(i,j);
}

void
LocalSymmSCMatrix::resize(int n)
{
  block = new SCMatrixLTriBlock(0,n);
  rows = init_symm_rows(block->data,n);
}

double *
LocalSymmSCMatrix::get_data()
{
  return block->data;
}

double **
LocalSymmSCMatrix::get_rows()
{
  return rows;
}

double
LocalSymmSCMatrix::get_element(int i,int j) const
{
  return block->data[compute_offset(i,j)];
}

void
LocalSymmSCMatrix::set_element(int i,int j,double a)
{
  block->data[compute_offset(i,j)] = a;
}

void
LocalSymmSCMatrix::accumulate_element(int i,int j,double a)
{
  block->data[compute_offset(i,j)] += a;
}

SCMatrix *
LocalSymmSCMatrix::get_subblock(int br, int er, int bc, int ec)
{
  int nsrow = er-br+1;
  int nscol = ec-bc+1;

  if (nsrow > n() || nscol > n()) {
    ExEnv::errn() << indent
         << "LocalSymmSCMatrix::get_subblock: trying to get too big a "
         << "subblock (" << nsrow << "," << nscol
         << ") from (" << n() << "," << n() << ")\n";
    abort();
  }
  
  RefSCDimension dnrow = (nsrow==n()) ? dim().pointer():new SCDimension(nsrow);
  RefSCDimension dncol = (nscol==n()) ? dim().pointer():new SCDimension(nscol);

  SCMatrix * sb = kit()->matrix(dnrow,dncol);
  sb->assign(0.0);

  LocalSCMatrix *lsb =
    require_dynamic_cast(sb, "LocalSymmSCMatrix::get_subblock");

  for (int i=0; i < nsrow; i++)
    for (int j=0; j < nscol; j++)
      lsb->rows[i][j] = get_element(i+br,j+bc);
      
  return sb;
}

SymmSCMatrix *
LocalSymmSCMatrix::get_subblock(int br, int er)
{
  int nsrow = er-br+1;

  if (nsrow > n()) {
    ExEnv::errn() << indent
         << "LocalSymmSCMatrix::get_subblock: trying to get too big a "
         << "subblock (" << nsrow << "," << nsrow
         << ") from (" << n() << "," << n() << ")\n";
    abort();
  }
  
  RefSCDimension dnrow = new SCDimension(nsrow);

  SymmSCMatrix * sb = kit()->symmmatrix(dnrow);
  sb->assign(0.0);

  LocalSymmSCMatrix *lsb =
    require_dynamic_cast(sb, "LocalSymmSCMatrix::get_subblock");

  for (int i=0; i < nsrow; i++)
    for (int j=0; j <= i; j++)
      lsb->rows[i][j] = get_element(i+br,j+br);
      
  return sb;
}

void
LocalSymmSCMatrix::assign_subblock(SCMatrix*sb, int br, int er, int bc, int ec)
{
  LocalSCMatrix *lsb =
    require_dynamic_cast(sb, "LocalSCMatrix::assign_subblock");

  int nsrow = er-br+1;
  int nscol = ec-bc+1;

  if (nsrow > n() || nscol > n()) {
    ExEnv::errn() << indent
         << "LocalSymmSCMatrix::assign_subblock: trying to assign too big a "
         << "subblock (" << nsrow << "," << nscol
         << ") from (" << n() << "," << n() << ")\n";
    abort();
  }
  
  for (int i=0; i < nsrow; i++)
    for (int j=0; j < nscol; j++)
      set_element(i+br,j+bc,lsb->rows[i][j]);
}

void
LocalSymmSCMatrix::assign_subblock(SymmSCMatrix*sb, int br, int er)
{
  LocalSymmSCMatrix *lsb = require_dynamic_cast(sb,
                                        "LocalSymmSCMatrix::assign_subblock");

  int nsrow = er-br+1;

  if (nsrow > n()) {
    ExEnv::errn() << indent
         << "LocalSymmSCMatrix::assign_subblock: trying to assign too big a "
         << "subblock (" << nsrow << "," << nsrow
         << ") from (" << n() << "," << n() << ")\n";
    abort();
  }
  
  for (int i=0; i < nsrow; i++)
    for (int j=0; j <= i; j++)
      set_element(i+br,j+br,lsb->rows[i][j]);
}

void
LocalSymmSCMatrix::accumulate_subblock(SCMatrix*sb, int br, int er, int bc, int ec)
{
  LocalSCMatrix *lsb = require_dynamic_cast(sb,
                                  "LocalSymmSCMatrix::accumulate_subblock");

  int nsrow = er-br+1;
  int nscol = ec-bc+1;

  if (nsrow > n() || nscol > n()) {
    ExEnv::errn() << indent
         << "LocalSymmSCMatrix::accumulate_subblock: trying to "
         << "accumulate too big a "
         << "subblock (" << nsrow << "," << nscol
         << ") from (" << n() << "," << n() << ")\n";
    abort();
  }
  
  for (int i=0; i < nsrow; i++)
    for (int j=0; j < nscol; j++)
      set_element(i+br,j+br,get_element(i+br,j+br)+lsb->rows[i][j]);
}

void
LocalSymmSCMatrix::accumulate_subblock(SymmSCMatrix*sb, int br, int er)
{
  LocalSCMatrix *lsb = require_dynamic_cast(sb,
                                  "LocalSymmSCMatrix::accumulate_subblock");

  int nsrow = er-br+1;

  if (nsrow > n()) {
    ExEnv::errn() << indent
         << "LocalSymmSCMatrix::accumulate_subblock: trying to "
         << "accumulate too big a "
         << "subblock (" << nsrow << "," << nsrow
         << ") from (" << n() << "," << n() << ")\n";
    abort();
  }
  
  for (int i=0; i < nsrow; i++)
    for (int j=0; j <= i; j++)
      set_element(i+br,j+br,get_element(i+br,j+br)+lsb->rows[i][j]);
}

SCVector *
LocalSymmSCMatrix::get_row(int i)
{
  if (i >= n()) {
    ExEnv::errn() << indent
         << "LocalSymmSCMatrix::get_row: trying to get invalid row "
         << i << " max " << n() << endl;
    abort();
  }
  
  SCVector * v = kit()->vector(dim());

  LocalSCVector *lv =
    require_dynamic_cast(v, "LocalSymmSCMatrix::get_row");

  for (int j=0; j < n(); j++)
    lv->set_element(j,get_element(i,j));
      
  return v;
}

void
LocalSymmSCMatrix::assign_row(SCVector *v, int i)
{
  if (i >= n()) {
    ExEnv::errn() << indent
         << "LocalSymmSCMatrix::assign_row: trying to assign invalid row "
         << i << " max " << n() << endl;
    abort();
  }
  
  if (v->n() != n()) {
    ExEnv::errn() << indent
         << "LocalSymmSCMatrix::assign_row: vector is wrong size "
         << "is " << v->n() << ", should be " << n() << endl;
    abort();
  }
  
  LocalSCVector *lv =
    require_dynamic_cast(v, "LocalSymmSCMatrix::assign_row");

  for (int j=0; j < n(); j++)
    set_element(i,j,lv->get_element(j));
}

void
LocalSymmSCMatrix::accumulate_row(SCVector *v, int i)
{
  if (i >= n()) {
    ExEnv::errn() << indent
         << "LocalSymmSCMatrix::accumulate_row: trying to "
         << "accumulate invalid row "
         << i << " max " << n() << endl;
    abort();
  }
  
  if (v->n() != n()) {
    ExEnv::errn() << indent
         << "LocalSymmSCMatrix::accumulate_row: vector is wrong size"
         << "is " << v->n() << ", should be " << n() << endl;
    abort();
  }
  
  LocalSCVector *lv =
    require_dynamic_cast(v, "LocalSymmSCMatrix::accumulate_row");

  for (int j=0; j < n(); j++)
    set_element(i,j,get_element(i,j)+lv->get_element(j));
}

void
LocalSymmSCMatrix::accumulate(const SymmSCMatrix*a)
{
  // make sure that the arguments is of the correct type
  const LocalSymmSCMatrix* la
    = require_dynamic_cast(a,"LocalSymmSCMatrix::accumulate");

  // make sure that the dimensions match
  if (!dim()->equiv(la->dim())) {
      ExEnv::errn() << indent
           << "LocalSymmSCMatrix::accumulate(SCMatrix*a): "
           << "dimensions don't match\n";
      abort();
    }

  int nelem = (this->n() * (this->n() + 1))/2;
  for (int i=0; idata[i] += la->block->data[i];
}

double
LocalSymmSCMatrix::invert_this()
{
  return cmat_invert(rows,1,n());
}

double
LocalSymmSCMatrix::determ_this()
{
  return cmat_determ(rows,1,n());
}

double
LocalSymmSCMatrix::trace()
{
  double ret=0;
  for (int i=0; i < n(); i++) ret += rows[i][i];
  return ret;
}

double
LocalSymmSCMatrix::solve_this(SCVector*v)
{
  LocalSCVector* lv =
    require_dynamic_cast(v,"LocalSymmSCMatrix::solve_this");
  
  // make sure that the dimensions match
  if (!dim()->equiv(lv->dim())) {
      ExEnv::errn() << indent
           << "LocalSymmSCMatrix::solve_this(SCVector*v): "
           << "dimensions don't match\n";
      abort();
    }

  return cmat_solve_lin(rows,1,lv->block->data,n());
}

void
LocalSymmSCMatrix::gen_invert_this()
{
  if (n() == 0) return;

  double *evals = new double[n()];
  double **evecs = cmat_new_square_matrix(n());
  
  cmat_diag(rows,evals,evecs,n(),1,1.0e-15);

  for (int i=0; i < n(); i++) {
    if (fabs(evals[i]) > 1.0e-8)
      evals[i] = 1.0/evals[i];
    else
      evals[i] = 0;
  }

  cmat_transform_diagonal_matrix(rows, n(), evals, n(), evecs, 0);
  
  delete[] evals;
  cmat_delete_matrix(evecs);  
}

void
LocalSymmSCMatrix::diagonalize(DiagSCMatrix*a,SCMatrix*b)
{
  if (n() == 0) return;

  const char* name = "LocalSymmSCMatrix::diagonalize";
  // make sure that the arguments is of the correct type
  LocalDiagSCMatrix* la = require_dynamic_cast(a,name);
  LocalSCMatrix* lb = require_dynamic_cast(b,name);

  if (!dim()->equiv(la->dim()) ||
      !dim()->equiv(lb->coldim()) || !dim()->equiv(lb->rowdim())) {
      ExEnv::errn() << indent
           << "LocalSymmSCMatrix::"
           << "diagonalize(DiagSCMatrix*a,SCMatrix*b): bad dims";
      abort();
    }

  double *eigvals;
  double **eigvecs;
  if (!la) {
      eigvals = new double[n()];
    }
  else {
      eigvals = la->block->data;
    }

  if (!lb) {
      eigvecs = cmat_new_square_matrix(n());
    }
  else {
      eigvecs = lb->rows;
    }

  cmat_diag(rows,eigvals,eigvecs,n(),1,1.0e-15);

  if (!la) delete[] eigvals;
  if (!lb) cmat_delete_matrix(eigvecs);
}

// computes this += a * a.t
void
LocalSymmSCMatrix::accumulate_symmetric_product(SCMatrix*a)
{
  // make sure that the argument is of the correct type
  LocalSCMatrix* la
    = require_dynamic_cast(a,"LocalSymmSCMatrix::"
                                          "accumulate_symmetric_product");

  if (!dim()->equiv(la->rowdim())) {
      ExEnv::errn() << indent
           << "LocalSymmSCMatrix::"
           << "accumulate_symmetric_product(SCMatrix*a): bad dim";
      abort();
    }

  cmat_symmetric_mxm(rows,n(),la->rows,la->ncol(),1);
}

// computes this += a + a.t
void
LocalSymmSCMatrix::accumulate_symmetric_sum(SCMatrix*a)
{
  // make sure that the argument is of the correct type
  LocalSCMatrix* la
    = require_dynamic_cast(a,"LocalSymmSCMatrix::"
                                          "accumulate_symmetric_sum");

  if (!dim()->equiv(la->rowdim()) || !dim()->equiv(la->coldim())) {
      ExEnv::errn() << indent
           << "LocalSymmSCMatrix::"
           << "accumulate_symmetric_sum(SCMatrix*a): bad dim";
      abort();
    }

  int n = dim().n();
  double** tdat = this->rows;
  double** adat = la->rows;
  for (int i=0; i(a,"LocalSymmSCMatrix::"
                                      "accumulate_symmetric_outer_product");

  if (!dim()->equiv(la->dim())) {
      ExEnv::errn() << indent
           << "LocalSymmSCMatrix::"
           << "accumulate_symmetric_outer_product(SCMatrix*a): bad dim";
      abort();
    }

  int n = dim().n();
  double** tdat = this->rows;
  double* adat = la->block->data;
  for (int i=0; i(a,"%s::accumulate_transform",
                                      class_name());
  LocalSymmSCMatrix*lb = require_dynamic_cast(
      b,"%s::accumulate_transform", class_name());

  // check the dimensions
  if (t == SCMatrix::NormalTransform) {
    if (!dim()->equiv(la->rowdim()) || !lb->dim()->equiv(la->coldim())) {
      ExEnv::errn() << indent << "LocalSymmSCMatrix::accumulate_transform: bad dim\n";
      abort();
    }

    nc = lb->n();
    nr = la->nrow();
  } else {
    if (!dim()->equiv(la->coldim()) || !lb->dim()->equiv(la->rowdim())) {
      ExEnv::errn() << indent << "LocalSymmSCMatrix::accumulate_transform: bad dim\n";
      abort();
    }

    nc = lb->n();
    nr = la->ncol();
  }

  if (nr==0 || nc==0)
    return;
  
  int nproc = messagegrp()->n();

  double **ablock = cmat_new_square_matrix(D1);
  double **bblock = cmat_new_square_matrix(D1);
  double **cblock = cmat_new_square_matrix(D1);

  double **temp = cmat_new_rect_matrix(D1,nc);

  for (i=0; i < nr; i += D1) {
      int ni = nr-i;
      if (ni > D1) ni = D1;

      memset(temp[0], 0, sizeof(double)*D1*nc);

      for (j=0; j < nc; j+= D1) {
          int nj = nc-j;
          if (nj > D1) nj = D1;

          for (k=0; k < nc; k += D1) {
        
              int nk = nc-k;
              if (nk > D1) nk = D1;

              if (t == SCMatrix::NormalTransform)
                  copy_block(ablock, la->rows, i, ni, k, nk);
              else
                  copy_trans_block(ablock, la->rows, i, ni, k, nk);
          
              copy_sym_block(bblock, lb->rows, j, nj, k, nk);
              copy_block(cblock, temp, 0, ni, j, nj);
              mult_block(ablock, bblock, cblock, ni, nj, nk);
              return_block(temp, cblock, 0, ni, j, nj);
            }
        }

      // now do ab * a~
      for (j=0; j <= i; j+= D1) {
          int nj = nr-j;
          if (nj > D1) nj = D1;

          memset(cblock[0], 0, sizeof(double)*D1*D1);
      
          for (k=0; k < nc; k += D1) {
        
              int nk = nc-k;
              if (nk > D1) nk = D1;

              copy_block(ablock, temp, 0, ni, k, nk);
              if (t == SCMatrix::NormalTransform)
                  copy_block(bblock, la->rows, j, nj, k, nk);
              else
                  copy_trans_block(bblock, la->rows, j, nj, k, nk);
          
              mult_block(ablock, bblock, cblock, ni, nj, nk);
            }

          // copy cblock(i,j) into result
          if (j==i) {
              for (ii=0; ii < ni; ii++)
                  for (jj=0; jj <= ii; jj++)
                      rows[i+ii][j+jj] += cblock[ii][jj];
            } else {
                for (ii=0; ii < ni; ii++)
                    for (jj=0; jj < nj; jj++)
                        rows[i+ii][j+jj] += cblock[ii][jj];
              }
        }
    }

  cmat_delete_matrix(temp);

  cmat_delete_matrix(ablock);
  cmat_delete_matrix(bblock);
  cmat_delete_matrix(cblock);
}

// this += a * b * transpose(a)
void
LocalSymmSCMatrix::accumulate_transform(SCMatrix*a,DiagSCMatrix*b,
                                        SCMatrix::Transform t)
{
  // do the necessary castdowns
  LocalSCMatrix*la
    = require_dynamic_cast(a,"%s::accumulate_transform",
                                      class_name());
  LocalDiagSCMatrix*lb
    = require_dynamic_cast(b,"%s::accumulate_transform",
                                          class_name());

  // check the dimensions
  if (!dim()->equiv(la->rowdim()) || !lb->dim()->equiv(la->coldim())) {
      ExEnv::errn() << indent
           << "LocalSymmSCMatrix::accumulate_transform: bad dim\n";
      abort();
    }

  cmat_transform_diagonal_matrix(rows,n(),lb->block->data,lb->n(),la->rows,1);
}

void
LocalSymmSCMatrix::accumulate_transform(SymmSCMatrix*a,SymmSCMatrix*b)
{
  SymmSCMatrix::accumulate_transform(a,b);
}

double
LocalSymmSCMatrix::scalar_product(SCVector*a)
{
  // make sure that the argument is of the correct type
  LocalSCVector* la
    = require_dynamic_cast(a,"LocalSCVector::scalar_product");

  // make sure that the dimensions match
  if (!dim()->equiv(la->dim())) {
      ExEnv::errn() << indent
           << "LocalSCVector::scalar_product(SCVector*a): "
           << "dimensions don't match\n";
      abort();
    }

  int nelem = n();
  double* adat = la->block->data;
  double result = 0.0;
  for (int i=0; i& op)
{
  op->process_spec_ltri(block.pointer());
}

void
LocalSymmSCMatrix::element_op(const Ref& op,
                              SymmSCMatrix* m)
{
  LocalSymmSCMatrix *lm
      = require_dynamic_cast(m,"LocalSymSCMatrix::element_op");

  if (!dim()->equiv(lm->dim())) {
      ExEnv::errn() << indent << "LocalSymmSCMatrix: bad element_op\n";
      abort();
    }
  op->process_spec_ltri(block.pointer(), lm->block.pointer());
}

void
LocalSymmSCMatrix::element_op(const Ref& op,
                              SymmSCMatrix* m,SymmSCMatrix* n)
{
  LocalSymmSCMatrix *lm
      = require_dynamic_cast(m,"LocalSymSCMatrix::element_op");
  LocalSymmSCMatrix *ln
      = require_dynamic_cast(n,"LocalSymSCMatrix::element_op");

  if (!dim()->equiv(lm->dim()) || !dim()->equiv(ln->dim())) {
      ExEnv::errn() << indent << "LocalSymmSCMatrix: bad element_op\n";
      abort();
    }
  op->process_spec_ltri(block.pointer(),
                        lm->block.pointer(), ln->block.pointer());
}

// from Ed Seidl at the NIH (with a bit of hacking)
void
LocalSymmSCMatrix::vprint(const char *title, ostream& os, int prec) const
{
  int ii,jj,kk,nn;
  int i,j;
  int lwidth,width;
  double max=this->maxabs();

  max = (max==0.0) ? 1.0 : log10(max);
  if (max < 0.0) max=1.0;

  lwidth = prec + 5 + (int) max;
  width = 75/(lwidth+SCFormIO::getindent(os));

  if (title)
    os << endl << indent << title << endl;
  else
    os << endl;

  if (n()==0) {
    os << indent << "empty matrix\n";
    return;
  }

  for (ii=jj=0;;) {
    ii++; jj++;
    kk=width*jj;
    nn = (n() > kk) ? kk : n();

    // print column indices
    os << indent;
    for (i=ii; i <= nn; i++)
      os << scprintf("%*d",lwidth,i);
    os << endl;

    // print the rows
    for (i=ii-1; i < n() ; i++) {
      os << indent << scprintf("%5d",i+1);
      for (j=ii-1; j
LocalSymmSCMatrix::local_blocks(SCMatrixSubblockIter::Access access)
{
  if (messagegrp()->n() > 1) {
      ExEnv::errn() << indent
           << "LocalSymmSCMatrix::local_blocks: not valid for local matrices"
           << endl;
      abort();
    }
  Ref iter
      = new SCMatrixSimpleSubblockIter(access, block.pointer());
  return iter;
}

Ref
LocalSymmSCMatrix::all_blocks(SCMatrixSubblockIter::Access access)
{
  if (access == SCMatrixSubblockIter::Write) {
      ExEnv::errn() << indent << "LocalSymmSCMatrix::all_blocks: "
           << "Write access permitted for local blocks only"
           << endl;
      abort();
    }
  return local_blocks(access);
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/localtest.cc����������������������������������������������������������0000644�0013352�0000144�00000005645�07731713023�017745� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// localtest.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 
#include 

using namespace sc;

void matrixtest(Ref kit, Ref keyval,
                RefSCDimension d1,RefSCDimension d2,RefSCDimension d3,
                bool have_svd);

main(int argc, char *argv[])
{
  char *infile = SRCDIR "/matrixtest.in";
  
  if (argc > 1)
      infile = argv[1];

  Ref keyval = new ParsedKeyVal(infile);

  Ref msg = MessageGrp::initial_messagegrp(argc, argv);

  if (msg.null()) {
      msg << keyval->describedclassvalue("messagegrp");

      if (msg.null()) {
          std::cerr << indent << "Couldn't initialize MessageGrp\n";
          abort();
        }
    }

  MessageGrp::set_default_messagegrp(msg);

  Ref tim = new ParallelRegionTimer(msg,"matrixtest",1,1);
  RegionTimer::set_default_regiontimer(tim);

  SCFormIO::set_printnode(0);

  Ref kit = new LocalSCMatrixKit;
  RefSCDimension d1; d1 << keyval->describedclassvalue("d1");
  RefSCDimension d2; d2 << keyval->describedclassvalue("d2");
  RefSCDimension d3; d3 << keyval->describedclassvalue("d3");

  matrixtest(kit,keyval,d1,d2,d3,true);

#if 0
  RefSCDimension m = d1;
  RefSCDimension n = d2;
  RefSCDimension p = ((m.n() < n.n()) ? m:n);
  RefSCMatrix A(m,n,kit);
  RefSCMatrix U(m,m,kit);
  RefSCMatrix V(n,n,kit);
  RefDiagSCMatrix sigma(p,kit);

  A.randomize();
  A.svd(U,sigma,V);

  A.print("A");
  U.print("U");
  (U*U.t()).print("U*U.t()");
  (U.t()*U).print("U.t()*U");
  sigma.print("sigma");
  V.print("V");
  (V*V.t()).print("V*V.t()");
  (V.t()*V).print("V.t()*V");
  RefSCMatrix sigmamat(m,n,kit);
  sigmamat.assign(0.0);
  for (i=0; i
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

/////////////////////////////////////////////////////////////////////////////
// LocalSCVector member functions

static ClassDesc LocalSCVector_cd(
  typeid(LocalSCVector),"LocalSCVector",1,"public SCVector",
  0, 0, 0);

LocalSCVector::LocalSCVector(const RefSCDimension&a,
                             LocalSCMatrixKit *kit):
  SCVector(a,kit)
{
  resize(a->n());
}

void
LocalSCVector::resize(int n)
{
  block = new SCVectorSimpleBlock(0,n);
}

LocalSCVector::~LocalSCVector()
{
}

double *
LocalSCVector::get_data()
{
  return block->data;
}

double
LocalSCVector::get_element(int i) const
{
  int size = block->iend - block->istart;
  if (i < 0 || i >= size) {
      ExEnv::errn() << indent << "LocalSCVector::get_element: bad index\n";
      abort();
    }
  return block->data[i];
}

void
LocalSCVector::set_element(int i,double a)
{
  int size = block->iend - block->istart;
  if (i < 0 || i >= size) {
      ExEnv::errn() << indent << "LocalSCVector::set_element: bad index\n";
      abort();
    }
  block->data[i] = a;
}

void
LocalSCVector::accumulate_element(int i,double a)
{
  int size = block->iend - block->istart;
  if (i < 0 || i >= size) {
      ExEnv::errn() << indent << "LocalSCVector::accumulate_element: bad index\n";
      abort();
    }
  block->data[i] += a;
}

void
LocalSCVector::accumulate_product_rv(SCMatrix*a,SCVector*b)
{
  const char* name = "LocalSCVector::accumulate_product";
  // make sure that the arguments are of the correct type
  LocalSCMatrix* la = require_dynamic_cast(a,name);
  LocalSCVector* lb = require_dynamic_cast(b,name);

  // make sure that the dimensions match
  if (!dim()->equiv(la->rowdim()) || !la->coldim()->equiv(lb->dim())) {
      ExEnv::errn() << indent
           << "LocalSCVector:: accumulate_product(SCMatrix*a,SCVector*b): "
           << "dimensions don't match\n";
      abort();
    }

  cmat_mxm(la->rows, 0,
           &(lb->block->data), 1,
           &(block->data), 1,
           n(), la->ncol(), 1,
           1);
}

void
LocalSCVector::accumulate_product_sv(SymmSCMatrix*a,SCVector*b)
{
  const char* name = "LocalSCVector::accumulate_product";
  // make sure that the arguments are of the correct type
  LocalSymmSCMatrix* la = require_dynamic_cast(a,name);
  LocalSCVector* lb = require_dynamic_cast(b,name);

  // make sure that the dimensions match
  if (!dim()->equiv(la->dim()) || !la->dim()->equiv(lb->dim())) {
      ExEnv::errn() << indent
           << "LocalSCVector:: accumulate_product(SymmSCMatrix*a,SCVector*b): "
           << "dimensions don't match\n";
      abort();
    }

  double* thisdat = block->data;
  double** adat = la->rows;
  double* bdat = lb->block->data;
  double tmp;
  int n = dim()->n();
  int i, j;
  for (i=0; i(a,"LocalSCVector::accumulate");

  // make sure that the dimensions match
  if (!dim()->equiv(la->dim())) {
      ExEnv::errn() << indent << "LocalSCVector::accumulate(SCVector*a): "
           << "dimensions don't match\n";
      abort();
    }

  int nelem = d->n();
  int i;
  for (i=0; idata[i] += la->block->data[i];
}

void
LocalSCVector::accumulate(const SCMatrix*a)
{
  // make sure that the argument is of the correct type
  const LocalSCMatrix* la
    = require_dynamic_cast(a,"LocalSCVector::accumulate");

  // make sure that the dimensions match
  if (!((la->rowdim()->equiv(dim()) && la->coldim()->n() == 1)
        || (la->coldim()->equiv(dim()) && la->rowdim()->n() == 1))) {
      ExEnv::errn() << indent << "LocalSCVector::accumulate(SCMatrix*a): "
           << "dimensions don't match\n";
      abort();
    }

  int nelem = d->n();
  int i;
  for (i=0; idata[i] += la->block->data[i];
}

void
LocalSCVector::assign_val(double a)
{
  int nelem = d->n();
  int i;
  for (i=0; idata[i] = a;
}

void
LocalSCVector::assign_v(SCVector*a)
{
  // make sure that the argument is of the correct type
  LocalSCVector* la
    = require_dynamic_cast(a,"LocalSCVector::assign_v");

  // make sure that the dimensions match
  if (!dim()->equiv(la->dim())) {
      ExEnv::errn() << indent << "LocalSCVector::assign_v(SCVector*a): "
           << "dimensions don't match\n";
      abort();
    }

  int nelem = d->n();
  int i;
  for (i=0; idata[i] = la->block->data[i];
}

void
LocalSCVector::assign_p(const double*a)
{
  int nelem = d->n();
  int i;
  for (i=0; idata[i] = a[i];
}

double
LocalSCVector::scalar_product(SCVector*a)
{
  // make sure that the argument is of the correct type
  LocalSCVector* la
    = require_dynamic_cast(a,"LocalSCVector::scalar_product");

  // make sure that the dimensions match
  if (!dim()->equiv(la->dim())) {
      ExEnv::errn() << indent << "LocalSCVector::scalar_product(SCVector*a): "
           << "dimensions don't match\n";
      abort();
    }

  int nelem = d->n();
  int i;
  double result = 0.0;
  for (i=0; idata[i] * la->block->data[i];
  return result;
}

void
LocalSCVector::element_op(const Ref& op)
{
  op->process_spec_vsimp(block.pointer());
}

void
LocalSCVector::element_op(const Ref& op,
                          SCVector* m)
{
  LocalSCVector *lm
      = require_dynamic_cast(m, "LocalSCVector::element_op");

  if (!dim()->equiv(lm->dim())) {
      ExEnv::errn() << indent << "LocalSCVector: bad element_op\n";
      abort();
    }
  op->process_spec_vsimp(block.pointer(), lm->block.pointer());
}

void
LocalSCVector::element_op(const Ref& op,
                          SCVector* m,SCVector* n)
{
  LocalSCVector *lm
      = require_dynamic_cast(m, "LocalSCVector::element_op");
  LocalSCVector *ln
      = require_dynamic_cast(n, "LocalSCVector::element_op");

  if (!dim()->equiv(lm->dim()) || !dim()->equiv(ln->dim())) {
      ExEnv::errn() << indent << "LocalSCVector: bad element_op\n";
      abort();
    }
  op->process_spec_vsimp(block.pointer(),
                         lm->block.pointer(), ln->block.pointer());
}

// from Ed Seidl at the NIH (with a bit of hacking)
void
LocalSCVector::vprint(const char *title, ostream& os, int prec) const
{
  int i;
  int lwidth;
  double max=this->maxabs();

  max = (max==0.0) ? 1.0 : log10(max);
  if (max < 0.0) max=1.0;

  lwidth = prec + 5 + (int) max;

  if (title)
    os << endl << indent << title << endl;
  else
    os << endl;

  if (n()==0) {
    os << indent << "empty vector\n";
    return;
  }

  for (i=0; idata[i]);
  os << endl;

  os.flush();
}

Ref
LocalSCVector::local_blocks(SCMatrixSubblockIter::Access access)
{
  if (messagegrp()->n() > 1) {
      ExEnv::errn() << indent
           << "LocalSCVector::local_blocks: not valid for local matrices"
           << endl;
      abort();
    }
  Ref iter
      = new SCMatrixSimpleSubblockIter(access, block.pointer());
  return iter;
}

Ref
LocalSCVector::all_blocks(SCMatrixSubblockIter::Access access)
{
  if (access == SCMatrixSubblockIter::Write) {
      ExEnv::errn() << indent << "LocalVectorSCMatrix::all_blocks: "
           << "Write access permitted for local blocks only"
           << endl;
      abort();
    }
  return local_blocks(access);
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/matrix.cc�������������������������������������������������������������0000644�0013352�0000144�00000101241�07620332025�017240� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// matrix.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#include 
#include 
#include 

using namespace std;

namespace sc {

/////////////////////////////////////////////////////////////////////////////
// SCDimension reference member functions

RefSCDimension::RefSCDimension() {}
             
RefSCDimension::RefSCDimension (const RefSCDimension & o):
  Ref (o) {}
             
RefSCDimension::RefSCDimension (SCDimension * o): Ref (o) {}

RefSCDimension::~RefSCDimension () {}

RefSCDimension&
RefSCDimension::operator=(SCDimension* cr)
{
  Ref::operator=(cr);
  return *this;
}

RefSCDimension&
RefSCDimension::operator<<(const RefBase & c)
{
  Ref::operator<<(c);
  return *this;
}

RefSCDimension&
RefSCDimension::operator<<(RefCount*a)
{
  Ref::operator<<(a);
  return *this;
}

RefSCDimension&
RefSCDimension::operator=(const RefSCDimension & c)
{
  Ref::operator=(c);
  return *this;
}

int
RefSCDimension::n() const
{
  int result;
  if (null()) result = 0;
  else result = pointer()->n();
  return result;
}

RefSCDimension::operator int() const
{
  if (null()) return 0;
  return pointer()->n();
}

/////////////////////////////////////////////////////////////////////////////
// SCMatrix reference member functions
RefSCMatrix::RefSCMatrix() {}
             
RefSCMatrix::RefSCMatrix (const RefSCMatrix & o): Ref (o) {}
             
RefSCMatrix::RefSCMatrix (SCMatrix * o): Ref (o) {}

RefSCMatrix::~RefSCMatrix () {}

RefSCMatrix&
RefSCMatrix::operator=(SCMatrix* cr)
{
  Ref::operator=(cr);
  return *this;
}

RefSCMatrix&
RefSCMatrix::operator=(const RefSCMatrix & c)
{
  Ref::operator=(c);
  return *this;
}

RefSCMatrix::RefSCMatrix(const RefSCDimension&a,const RefSCDimension&b,
                         const Ref&k)
{
  assign_pointer(k->matrix(a,b));
}

void
RefSCMatrix::set_element(int i, int j, double a) const
{
  require_nonnull();
  pointer()->set_element(i,j,a);
}

void
RefSCMatrix::accumulate_element(int i, int j, double a) const
{
  require_nonnull();
  pointer()->accumulate_element(i,j,a);
}

double
RefSCMatrix::get_element(int i, int j) const
{
  require_nonnull();
  return pointer()->get_element(i,j);
}

RefSCVector
RefSCMatrix::operator*(const RefSCVector&a) const
{
  require_nonnull();
  a.require_nonnull();

  RefSCVector r = kit()->vector(rowdim());
  r->assign(0.0);
  r->accumulate_product(pointer(),a.pointer());
  return r;
}

RefSCMatrix
RefSCMatrix::operator*(const RefSCMatrix&a) const
{
  require_nonnull();
  a.require_nonnull();

  RefSCMatrix r = kit()->matrix(rowdim(),a->coldim());
  r->assign(0.0);
  r->accumulate_product(pointer(),a.pointer());
  return r;
}

RefSCMatrix
RefSCMatrix::operator*(const RefSymmSCMatrix&a) const
{
  require_nonnull();
  a.require_nonnull();

  RefSCMatrix r = kit()->matrix(rowdim(),a->dim());
  r->assign(0.0);
  r->accumulate_product(pointer(),a.pointer());
  return r;
}

RefSCMatrix
RefSCMatrix::operator*(const RefDiagSCMatrix&a) const
{
  require_nonnull();
  a.require_nonnull();

  RefSCMatrix r = kit()->matrix(rowdim(),a->dim());
  r->assign(0.0);
  r->accumulate_product(pointer(),a.pointer());
  return r;
}

RefSCMatrix
RefSCMatrix::operator+(const RefSCMatrix&a) const
{
  require_nonnull();
  a.require_nonnull();

  RefSCMatrix ret(rowdim(),coldim(),kit());
  
  ret->assign(pointer());
  ret->accumulate(a.pointer());

  return ret;
}

RefSCMatrix
RefSCMatrix::operator-(const RefSCMatrix&a) const
{
  require_nonnull();
  a.require_nonnull();

  RefSCMatrix ret(rowdim(),coldim(),kit());
  
  ret->assign(a.pointer());
  ret->scale(-1.0);
  ret->accumulate(pointer());

  return ret;
}

RefSCMatrix
RefSCMatrix::t() const
{
  require_nonnull();
  
  RefSCMatrix ret;
  ret = clone();
  ret->assign(pointer());
  ret->transpose_this();
  return ret;
}

RefSCMatrix
RefSCMatrix::i() const
{
  require_nonnull();
  
  RefSCMatrix ret;
  ret = clone();
  ret->assign(pointer());
  ret->invert_this();
  return ret;
}

RefSCMatrix
RefSCMatrix::gi() const
{
  require_nonnull();
  
  RefSCMatrix ret;
  ret = clone();
  ret->assign(pointer());
  ret->gen_invert_this();
  return ret;
}

int
RefSCMatrix::nrow() const
{
  if (null()) return 0;
  else return pointer()->nrow();
}

int
RefSCMatrix::ncol() const
{
  if (null()) return 0;
  else return pointer()->ncol();
}

RefSCDimension
RefSCMatrix::rowdim() const
{
  if (null()) return 0;
  else return pointer()->rowdim();
}

RefSCDimension
RefSCMatrix::coldim() const
{
  if (null()) return 0;
  else return pointer()->coldim();
}

Ref
RefSCMatrix::kit() const
{
  if (null()) return 0;
  else return pointer()->kit();
}

SCMatrixdouble
RefSCMatrix::operator()(int i,int j)  const
{
  return SCMatrixdouble(pointer(),i,j);
}

RefSCMatrix
RefSCMatrix::clone() const
{
  RefSCMatrix r = kit()->matrix(rowdim(),coldim());
  return r;
}

RefSCMatrix
RefSCMatrix::get_subblock(int br, int er, int bc, int ec)
{
  require_nonnull();
  
  RefSCMatrix ret = pointer()->get_subblock(br,er,bc,ec);
  return ret;
}

void
RefSCMatrix::assign_subblock(const RefSCMatrix& sb,
                             int br, int er, int bc, int ec, int sbr, int sbc)
{
  require_nonnull();
  sb.require_nonnull();
  pointer()->assign_subblock(sb.pointer(),br,er,bc,ec,sbr,sbc);
}

void
RefSCMatrix::accumulate_subblock(const RefSCMatrix& sb,
                                 int br, int er, int bc, int ec,
                                 int sbr, int sbc)
{
  require_nonnull();
  sb.require_nonnull();
  pointer()->accumulate_subblock(sb.pointer(),br,er,bc,ec,sbr,sbc);
}

RefSCVector
RefSCMatrix::get_row(int i) const
{
  require_nonnull();
  
  RefSCVector ret = pointer()->get_row(i);
  return ret;
}

RefSCVector
RefSCMatrix::get_column(int i) const
{
  require_nonnull();
  
  RefSCVector ret = pointer()->get_column(i);
  return ret;
}

void
RefSCMatrix::assign_row(const RefSCVector& v, int i) const
{
  require_nonnull();
  v.require_nonnull();
  pointer()->assign_row(v.pointer(),i);
}

void
RefSCMatrix::assign_column(const RefSCVector& v, int i) const
{
  require_nonnull();
  v.require_nonnull();
  pointer()->assign_column(v.pointer(),i);
}

void
RefSCMatrix::accumulate_row(const RefSCVector& v, int i) const
{
  require_nonnull();
  v.require_nonnull();
  pointer()->accumulate_row(v.pointer(),i);
}

void
RefSCMatrix::accumulate_column(const RefSCVector& v, int i) const
{
  require_nonnull();
  v.require_nonnull();
  pointer()->accumulate_column(v.pointer(),i);
}

void
RefSCMatrix::accumulate_product(const RefSCMatrix&a,const RefSCMatrix&b) const
{
  require_nonnull();
  pointer()->accumulate_product(a.pointer(),b.pointer());
}

RefSCMatrix
RefSCMatrix::copy() const
{
  if (null()) return 0;
  RefSCMatrix v = kit()->matrix(rowdim(),coldim());
  v.assign(*this);
  return v;
}

void
RefSCMatrix::randomize() const
{
  require_nonnull();
  pointer()->randomize();
}

void
RefSCMatrix::assign(const RefSCMatrix&a) const
{
  require_nonnull();
  pointer()->assign(a.pointer());
}

void
RefSCMatrix::assign(const double*v) const
{
  require_nonnull();
  pointer()->assign(v);
}

void
RefSCMatrix::assign(const double**v) const
{
  require_nonnull();
  pointer()->assign(v);
}

void
RefSCMatrix::convert(double*v) const
{
  require_nonnull();
  pointer()->convert(v);
}

void
RefSCMatrix::convert(double**v) const
{
  require_nonnull();
  pointer()->convert(v);
}

void
RefSCMatrix::scale(double a) const
{
  require_nonnull();
  pointer()->scale(a);
}

void
RefSCMatrix::assign(double a) const
{
  require_nonnull();
  pointer()->assign(a);
}

void
RefSCMatrix::accumulate(const RefSCMatrix&a) const
{
  require_nonnull();
  pointer()->accumulate(a.pointer());
}

void
RefSCMatrix::accumulate(const RefSymmSCMatrix&a) const
{
  require_nonnull();
  pointer()->accumulate(a.pointer());
}

void
RefSCMatrix::accumulate(const RefDiagSCMatrix&a) const
{
  require_nonnull();
  pointer()->accumulate(a.pointer());
}

void
RefSCMatrix::element_op(const Ref&op) const
{
  if (nonnull()) pointer()->element_op(op);
}

void
RefSCMatrix::element_op(const Ref& op,
                        const RefSCMatrix& m) const
{
  if (nonnull()) pointer()->element_op(op,m.pointer());
}

void
RefSCMatrix::element_op(const Ref& op,
                        const RefSCMatrix& m,
                        const RefSCMatrix& n) const
{
  if (nonnull()) pointer()->element_op(op,m.pointer(),n.pointer());
}

void
RefSCMatrix::print(ostream& out) const
{
  print(0,out);
}

void
RefSCMatrix::print(const char*title,ostream&out, int precision) const
{
  if (nonnull()) {
      pointer()->print(title,out,precision);
    }
  else {
      if (title) out << endl << title << endl;
      out << "null matrix" << endl;
    }
}

RefSCMatrix
RefSCMatrix::operator *(double a) const
{
  RefSCMatrix r(copy());
  r.scale(a);
  return r;
}

void
RefSCMatrix::svd(const RefSCMatrix &U,
                 const RefDiagSCMatrix &sigma,
                 const RefSCMatrix &V)
{
  require_nonnull();
  RefSCMatrix c = clone();
  c->assign(pointer());
  c->svd_this(U.pointer(), sigma.pointer(), V.pointer());
}

double
RefSCMatrix::solve_lin(const RefSCVector& v) const
{
  require_nonnull();
  RefSCMatrix c = clone();
  c->assign(pointer());
  return c->solve_this(v.pointer());
}

double
RefSCMatrix::determ() const
{
  require_nonnull();
  RefSCMatrix c = clone();
  c->assign(pointer());
  return c->determ_this();
}

double
RefSCMatrix::trace() const
{
  require_nonnull();
  return pointer()->trace();
}

RefSCMatrix
operator *(double a, const RefSCMatrix& v)
{
  return v*a;
}

void
RefSCMatrix::accumulate_outer_product(const RefSCVector& v1,
                                      const RefSCVector&v2) const
{
  require_nonnull();
  pointer()->accumulate_outer_product(v1.pointer(),v2.pointer());
}

void
RefSCMatrix::save(StateOut&s)
{
  if (null()) s.put(0);
  else {
      s.put(1);
      pointer()->save(s);
    }
}

void
RefSCMatrix::restore(StateIn&s)
{
  int have_matrix;
  s.get(have_matrix);
  if (have_matrix && nonnull()) {
      pointer()->restore(s);
    }
  else if (have_matrix) {
      ExEnv::errn() << "RefSCMatrix::restore: matrix not properly initialized" << endl;
      abort();
    }
  else {
      clear();
    }
}

int
RefSCMatrix::nblock() const
{
  BlockedSCMatrix *b = dynamic_cast(pointer());
  if (b) return b->nblocks();
  return 1;
}

RefSCMatrix
RefSCMatrix::block(int i) const
{
  BlockedSCMatrix *b = dynamic_cast(pointer());
  if (b) return b->block(i);
  return *this;
}

///////////////////////////////////////////////////////////////////
// RefSymmSCMatrix members

RefSymmSCMatrix::RefSymmSCMatrix()
{
}
             
RefSymmSCMatrix::RefSymmSCMatrix (const RefSymmSCMatrix & o):
  Ref (o)
{
}
             
RefSymmSCMatrix::RefSymmSCMatrix (SymmSCMatrix * o):
  Ref (o)
{
}

RefSymmSCMatrix::~RefSymmSCMatrix ()
{
}

RefSymmSCMatrix&
RefSymmSCMatrix::operator=(SymmSCMatrix* cr)
{
  Ref::operator=(cr);
  return *this;
}

RefSymmSCMatrix&
RefSymmSCMatrix::operator=(const RefSymmSCMatrix & c)
{
  Ref::operator=(c);
  return *this;
}

RefSymmSCMatrix::RefSymmSCMatrix(const RefSCDimension&a,
                                 const Ref&k)
{
  assign_pointer(k->symmmatrix(a));
}

void
RefSymmSCMatrix::set_element(int i, int j, double a) const
{
  require_nonnull();
  pointer()->set_element(i,j,a);
}

void
RefSymmSCMatrix::accumulate_element(int i, int j, double a) const
{
  require_nonnull();
  pointer()->accumulate_element(i,j,a);
}

double
RefSymmSCMatrix::get_element(int i, int j) const
{
  require_nonnull();
  return pointer()->get_element(i,j);
}

RefSCMatrix
RefSymmSCMatrix::get_subblock(int br, int er, int bc, int ec)
{
  require_nonnull();
  
  RefSCMatrix ret = pointer()->get_subblock(br,er,bc,ec);
  return ret;
}

RefSymmSCMatrix
RefSymmSCMatrix::get_subblock(int br, int er)
{
  require_nonnull();
  
  RefSymmSCMatrix ret = pointer()->get_subblock(br,er);
  return ret;
}

void
RefSymmSCMatrix::assign_subblock(const RefSCMatrix& sb,
                                 int br, int er, int bc, int ec)
{
  require_nonnull();
  sb.require_nonnull();
  pointer()->assign_subblock(sb.pointer(),br,er,bc,ec);
}

void
RefSymmSCMatrix::assign_subblock(const RefSymmSCMatrix& sb, int br, int er)
{
  require_nonnull();
  sb.require_nonnull();
  pointer()->assign_subblock(sb.pointer(),br,er);
}

void
RefSymmSCMatrix::accumulate_subblock(const RefSCMatrix& sb,
                                     int br, int er, int bc, int ec)
{
  require_nonnull();
  sb.require_nonnull();
  pointer()->accumulate_subblock(sb.pointer(),br,er,bc,ec);
}

void
RefSymmSCMatrix::accumulate_subblock(const RefSymmSCMatrix& sb, int br, int er)
{
  require_nonnull();
  sb.require_nonnull();
  pointer()->accumulate_subblock(sb.pointer(),br,er);
}

RefSCVector
RefSymmSCMatrix::get_row(int i)
{
  require_nonnull();
  
  RefSCVector ret = pointer()->get_row(i);
  return ret;
}

void
RefSymmSCMatrix::assign_row(const RefSCVector& v, int i)
{
  require_nonnull();
  v.require_nonnull();
  pointer()->assign_row(v.pointer(),i);
}

void
RefSymmSCMatrix::accumulate_row(const RefSCVector& v, int i)
{
  require_nonnull();
  v.require_nonnull();
  pointer()->accumulate_row(v.pointer(),i);
}

void
RefSymmSCMatrix::accumulate_symmetric_product(const RefSCMatrix& a) const
{
  require_nonnull();
  pointer()->accumulate_symmetric_product(a.pointer());
}

void
RefSymmSCMatrix::accumulate_symmetric_sum(const RefSCMatrix& a) const
{
  require_nonnull();
  pointer()->accumulate_symmetric_sum(a.pointer());
}

void
RefSymmSCMatrix::accumulate_transform(const RefSCMatrix& a,
                                      const RefSymmSCMatrix&b,
                                      SCMatrix::Transform t) const
{
  require_nonnull();
  pointer()->accumulate_transform(a.pointer(),b.pointer(),t);
}

void
RefSymmSCMatrix::accumulate_transform(const RefSCMatrix& a,
                                      const RefDiagSCMatrix&b,
                                      SCMatrix::Transform t) const
{
  require_nonnull();
  pointer()->accumulate_transform(a.pointer(),b.pointer(),t);
}

void
RefSymmSCMatrix::accumulate_transform(const RefSymmSCMatrix& a,
                                      const RefSymmSCMatrix&b) const
{
  require_nonnull();
  pointer()->accumulate_transform(a.pointer(),b.pointer());
}

RefSymmSCMatrix
RefSymmSCMatrix::operator+(const RefSymmSCMatrix&a) const
{
  require_nonnull();
  a.require_nonnull();

  RefSymmSCMatrix ret(dim(),kit());
  
  ret->assign(pointer());
  ret->accumulate(a.pointer());

  return ret;
}

RefSymmSCMatrix
RefSymmSCMatrix::operator-(const RefSymmSCMatrix&a) const
{
  require_nonnull();
  a.require_nonnull();

  RefSymmSCMatrix ret(dim(),kit());
  
  ret->assign(a.pointer());
  ret->scale(-1.0);
  ret->accumulate(pointer());

  return ret;
}

RefSymmSCMatrix
RefSymmSCMatrix::i() const
{
  require_nonnull();
  
  RefSymmSCMatrix ret;
  ret = clone();
  ret->assign(pointer());
  ret->invert_this();
  return ret;
}

RefSymmSCMatrix
RefSymmSCMatrix::gi() const
{
  require_nonnull();
  
  RefSymmSCMatrix ret;
  ret = clone();
  ret->assign(pointer());
  ret->gen_invert_this();
  return ret;
}

int
RefSymmSCMatrix::n() const
{
  if (null()) return 0;
  else return pointer()->dim()->n();
}

RefSCDimension
RefSymmSCMatrix::dim() const
{
  if (null()) return 0;
  else return pointer()->dim();
}

Ref
RefSymmSCMatrix::kit() const
{
  if (null()) return 0;
  else return pointer()->kit();
}

SymmSCMatrixdouble
RefSymmSCMatrix::operator()(int i,int j) const
{
  return SymmSCMatrixdouble(pointer(),i,j);
}

RefSymmSCMatrix
RefSymmSCMatrix::clone() const
{
  RefSymmSCMatrix r = kit()->symmmatrix(dim());
  return r;
}

RefDiagSCMatrix
RefSymmSCMatrix::eigvals() const
{
  if (null()) return 0;
  RefDiagSCMatrix vals = kit()->diagmatrix(dim());
  RefSCMatrix vecs = kit()->matrix(dim(),dim());
  diagonalize(vals,vecs);
  return vals;
}

RefSCMatrix
RefSymmSCMatrix::eigvecs() const
{
  if (null()) return 0;
  RefDiagSCMatrix vals = kit()->diagmatrix(dim());
  RefSCMatrix vecs = kit()->matrix(dim(),dim());
  diagonalize(vals,vecs);
  return vecs;
}

double
RefSymmSCMatrix::solve_lin(const RefSCVector& v) const
{
  require_nonnull();
  
  RefSymmSCMatrix ret = clone();
  ret->assign(pointer());
  return ret->solve_this(v.pointer());
}

double
RefSymmSCMatrix::determ() const
{
  require_nonnull();
  
  RefSymmSCMatrix ret = clone();
  ret->assign(pointer());
  return ret->determ_this();
}

double
RefSymmSCMatrix::trace() const
{
  require_nonnull();
  return pointer()->trace();
}

void
RefSymmSCMatrix::diagonalize(const RefDiagSCMatrix& vals,
                             const RefSCMatrix& vecs) const
{
  require_nonnull();
  pointer()->diagonalize(vals.pointer(),vecs.pointer());
}

RefSymmSCMatrix
RefSymmSCMatrix::copy() const
{
  if (null()) return 0;
  RefSymmSCMatrix v = kit()->symmmatrix(dim());
  v.assign(*this);
  return v;
}

void
RefSymmSCMatrix::randomize() const
{
  require_nonnull();
  pointer()->randomize();
}

void
RefSymmSCMatrix::assign(const RefSymmSCMatrix&a) const
{
  require_nonnull();
  pointer()->assign(a.pointer());
}

void
RefSymmSCMatrix::assign(const double*v) const
{
  require_nonnull();
  pointer()->assign(v);
}

void
RefSymmSCMatrix::assign(const double**v) const
{
  require_nonnull();
  pointer()->assign(v);
}

void
RefSymmSCMatrix::convert(double*v) const
{
  require_nonnull();
  pointer()->convert(v);
}

void
RefSymmSCMatrix::convert(double**v) const
{
  require_nonnull();
  pointer()->convert(v);
}

void
RefSymmSCMatrix::scale(double a) const
{
  require_nonnull();
  pointer()->scale(a);
}

void
RefSymmSCMatrix::assign(double a) const
{
  require_nonnull();
  pointer()->assign(a);
}

void
RefSymmSCMatrix::accumulate(const RefSymmSCMatrix&a) const
{
  require_nonnull();
  pointer()->accumulate(a.pointer());
}

void
RefSymmSCMatrix::element_op(const Ref&op) const
{
  if (nonnull()) pointer()->element_op(op);
}

void
RefSymmSCMatrix::element_op(const Ref&op,
                            const RefSymmSCMatrix&m) const
{
  if (nonnull()) pointer()->element_op(op,m.pointer());
}

void
RefSymmSCMatrix::element_op(const Ref&op,
                            const RefSymmSCMatrix&m,
                            const RefSymmSCMatrix&n) const
{
  if (nonnull()) pointer()->element_op(op,m.pointer(),n.pointer());
}

void
RefSymmSCMatrix::print(ostream& out) const
{
  print(0,out);
}

void
RefSymmSCMatrix::print(const char*title,ostream&out, int precision) const
{
  if (nonnull()) {
      pointer()->print(title,out,precision);
    }
  else {
      if (title) out << endl << title << endl;
      out << "null matrix" << endl;
    }
}

RefSCMatrix
RefSymmSCMatrix::operator*(const RefSCMatrix&a) const
{
  require_nonnull();
  a.require_nonnull();

  RefSCMatrix r = kit()->matrix(dim(),a->coldim());
  r->assign(0.0);
  r->accumulate_product(pointer(),a.pointer());
  return r;
}

RefSCMatrix
RefSymmSCMatrix::operator*(const RefSymmSCMatrix&a) const
{
  require_nonnull();
  a.require_nonnull();

  RefSCMatrix r = kit()->matrix(dim(),a->dim());
  r->assign(0.0);
  r->accumulate_product(pointer(),a.pointer());
  return r;
}

RefSCVector
RefSymmSCMatrix::operator*(const RefSCVector&a) const
{
  require_nonnull();
  a.require_nonnull();

  RefSCVector r = kit()->vector(dim());
  r->assign(0.0);
  r->accumulate_product(pointer(),a.pointer());
  return r;
}

RefSymmSCMatrix
RefSymmSCMatrix::operator *(double a) const
{
  RefSymmSCMatrix r(copy());
  r.scale(a);
  return r;
}

RefSymmSCMatrix
operator *(double a, const RefSymmSCMatrix& v)
{
  return v*a;
}

void
RefSymmSCMatrix::accumulate_symmetric_outer_product(const RefSCVector&v) const
{
  require_nonnull();
  pointer()->accumulate_symmetric_outer_product(v.pointer());
}

double
RefSymmSCMatrix::scalar_product(const RefSCVector&v) const
{
  if (null()) return 0.0;
  return pointer()->scalar_product(v.pointer());
}

void
RefSymmSCMatrix::save(StateOut&s)
{
  if (null()) s.put(0);
  else {
      s.put(1);
      pointer()->save(s);
    }
}

void
RefSymmSCMatrix::restore(StateIn&s)
{
  int have_matrix;
  s.get(have_matrix);
  if (have_matrix && nonnull()) {
      pointer()->restore(s);
    }
  else if (have_matrix) {
      ExEnv::errn() << "RefSymmSCMatrix::restore: "
           << "matrix not properly initialized" << endl;
      abort();
    }
  else {
      clear();
    }
}

int
RefSymmSCMatrix::nblock() const
{
  BlockedSymmSCMatrix *b = dynamic_cast(pointer());
  if (b) return b->nblocks();
  return 1;
}

RefSymmSCMatrix
RefSymmSCMatrix::block(int i) const
{
  BlockedSymmSCMatrix *b = dynamic_cast(pointer());
  if (b) return b->block(i);
  return *this;
}


///////////////////////////////////////////////////////////////////
// RefDiagSCMatrix members

RefDiagSCMatrix::RefDiagSCMatrix()
{
}
             
RefDiagSCMatrix::RefDiagSCMatrix (const RefDiagSCMatrix & o):
  Ref (o)
{
}
             
RefDiagSCMatrix::RefDiagSCMatrix (DiagSCMatrix * o):
  Ref (o)
{
}

RefDiagSCMatrix::~RefDiagSCMatrix ()
{
}

RefDiagSCMatrix&
RefDiagSCMatrix::operator=(DiagSCMatrix* cr)
{
  Ref::operator=(cr);
  return *this;
}

RefDiagSCMatrix&
RefDiagSCMatrix::operator=(const RefDiagSCMatrix & c)
{
  Ref::operator=(c);
  return *this;
}

RefDiagSCMatrix::RefDiagSCMatrix(const RefSCDimension&a,
                                 const Ref&k)
{
  a.require_nonnull();
  assign_pointer(k->diagmatrix(a));
}

void
RefDiagSCMatrix::set_element(int i, double a) const
{
  require_nonnull();
  pointer()->set_element(i,a);
}

void
RefDiagSCMatrix::accumulate_element(int i, double a) const
{
  require_nonnull();
  pointer()->accumulate_element(i,a);
}

double
RefDiagSCMatrix::get_element(int i) const
{
  require_nonnull();
  return pointer()->get_element(i);
}

RefSCMatrix
RefDiagSCMatrix::operator*(const RefSCMatrix&a) const
{
  require_nonnull();
  a.require_nonnull();

  RefSCMatrix r = kit()->matrix(dim(),a->coldim());
  r->assign(0.0);
  r->accumulate_product(pointer(),a.pointer());
  return r;
}

RefDiagSCMatrix
RefDiagSCMatrix::operator+(const RefDiagSCMatrix&a) const
{
  require_nonnull();
  a.require_nonnull();

  RefDiagSCMatrix ret(dim(),kit());
  
  ret->assign(pointer());
  ret->accumulate(a.pointer());

  return ret;
}

RefDiagSCMatrix
RefDiagSCMatrix::operator-(const RefDiagSCMatrix&a) const
{
  require_nonnull();
  a.require_nonnull();

  RefDiagSCMatrix ret(dim(),kit());
  
  ret->assign(a.pointer());
  ret->scale(-1.0);
  ret->accumulate(pointer());

  return ret;
}

RefDiagSCMatrix
RefDiagSCMatrix::i() const
{
  require_nonnull();
  
  RefDiagSCMatrix ret;
  ret = clone();
  ret->assign(pointer());
  ret->invert_this();
  return ret;
}

RefDiagSCMatrix
RefDiagSCMatrix::gi() const
{
  require_nonnull();
  
  RefDiagSCMatrix ret;
  ret = clone();
  ret->assign(pointer());
  ret->gen_invert_this();
  return ret;
}

int
RefDiagSCMatrix::n() const
{
  if (null()) return 0;
  else return pointer()->dim()->n();
}

RefSCDimension
RefDiagSCMatrix::dim() const
{
  if (null()) return 0;
  else return pointer()->dim();
}

Ref
RefDiagSCMatrix::kit() const
{
  if (null()) return 0;
  else return pointer()->kit();
}

DiagSCMatrixdouble
RefDiagSCMatrix::operator()(int i) const
{
  return DiagSCMatrixdouble(pointer(),i,i);
}

RefDiagSCMatrix
RefDiagSCMatrix::clone() const
{
  RefDiagSCMatrix r = kit()->diagmatrix(dim());
  return r;
}

RefDiagSCMatrix
RefDiagSCMatrix::copy() const
{
  if (null()) return 0;
  RefDiagSCMatrix v = kit()->diagmatrix(dim());
  v.assign(*this);
  return v;
}

void
RefDiagSCMatrix::randomize() const
{
  require_nonnull();
  pointer()->randomize();
}

void
RefDiagSCMatrix::assign(const RefDiagSCMatrix&a) const
{
  require_nonnull();
  pointer()->assign(a.pointer());
}

void
RefDiagSCMatrix::assign(const double*v) const
{
  require_nonnull();
  pointer()->assign(v);
}

void
RefDiagSCMatrix::convert(double*v) const
{
  require_nonnull();
  pointer()->convert(v);
}

void
RefDiagSCMatrix::scale(double a) const
{
  require_nonnull();
  pointer()->scale(a);
}

void
RefDiagSCMatrix::assign(double a) const
{
  require_nonnull();
  pointer()->assign(a);
}

void
RefDiagSCMatrix::accumulate(const RefDiagSCMatrix&a) const
{
  require_nonnull();
  pointer()->accumulate(a.pointer());
}

void
RefDiagSCMatrix::element_op(const Ref&op) const
{
  if (nonnull()) pointer()->element_op(op);
}

void
RefDiagSCMatrix::element_op(const Ref&op,
                            const RefDiagSCMatrix&m) const
{
  if (nonnull()) pointer()->element_op(op,m.pointer());
}

void
RefDiagSCMatrix::element_op(const Ref&op,
                            const RefDiagSCMatrix&m,
                            const RefDiagSCMatrix&n) const
{
  if (nonnull()) pointer()->element_op(op,m.pointer(),n.pointer());
}

double
RefDiagSCMatrix::determ() const
{
  return pointer()->determ_this();
}

double
RefDiagSCMatrix::trace() const
{
  return pointer()->trace();
}

void
RefDiagSCMatrix::print(ostream& out) const
{
  print(0,out);
}

void
RefDiagSCMatrix::print(const char*title,ostream&out, int precision) const
{
  if (nonnull()) {
      pointer()->print(title,out,precision);
    }
  else {
      if (title) out << endl << title << endl;
      out << "null matrix" << endl;
    }
}

RefDiagSCMatrix
RefDiagSCMatrix::operator *(double a) const
{
  RefDiagSCMatrix r(copy());
  r.scale(a);
  return r;
}

RefDiagSCMatrix
operator *(double a, const RefDiagSCMatrix& v)
{
  return v*a;
}

void
RefDiagSCMatrix::save(StateOut&s)
{
  if (null()) s.put(0);
  else {
      s.put(1);
      pointer()->save(s);
    }
}

void
RefDiagSCMatrix::restore(StateIn&s)
{
  int have_matrix;
  s.get(have_matrix);
  if (have_matrix && nonnull()) {
      pointer()->restore(s);
    }
  else if (have_matrix) {
      ExEnv::errn() << "RefDiagSCMatrix::restore: "
           << "matrix not properly initialized" << endl;
      abort();
    }
  else {
      clear();
    }
}

int
RefDiagSCMatrix::nblock() const
{
  BlockedDiagSCMatrix *b = dynamic_cast(pointer());
  if (b) return b->nblocks();
  return 1;
}

RefDiagSCMatrix
RefDiagSCMatrix::block(int i) const
{
  BlockedDiagSCMatrix *b = dynamic_cast(pointer());
  if (b) return b->block(i);
  return *this;
}

///////////////////////////////////////////////////////////////////
// RefSCVector members

RefSCVector::RefSCVector()
{
}
             
RefSCVector::RefSCVector (const RefSCVector & o):
  Ref (o)
{
}
             
RefSCVector::RefSCVector (SCVector * o):
  Ref (o)
{
}

RefSCVector::~RefSCVector ()
{
}

RefSCVector&
RefSCVector::operator=(SCVector* cr)
{
  Ref::operator=(cr);
  return *this;
}

RefSCVector&
RefSCVector::operator=(const RefSCVector & c)
{
  Ref::operator=(c);
  return *this;
}

RefSCVector::RefSCVector(const RefSCDimension&a,
                         const Ref&k)
{
  a.require_nonnull();
  assign_pointer(k->vector(a));
}

void
RefSCVector::set_element(int i, double a) const
{
  require_nonnull();
  pointer()->set_element(i,a);
}

void
RefSCVector::accumulate_element(int i, double a) const
{
  require_nonnull();
  pointer()->accumulate_element(i,a);
}

double
RefSCVector::get_element(int i) const
{
  require_nonnull();
  return pointer()->get_element(i);
}

RefSCVector
RefSCVector::operator+(const RefSCVector&a) const
{
  require_nonnull();
  a.require_nonnull();

  RefSCVector ret(dim(),kit());
  
  ret->assign(pointer());
  ret->accumulate(a.pointer());

  return ret;
}

RefSCVector
RefSCVector::operator-(const RefSCVector&a) const
{
  require_nonnull();
  a.require_nonnull();

  RefSCVector ret(dim(),kit());
  
  ret->assign(a.pointer());
  ret->scale(-1.0);
  ret->accumulate(pointer());

  return ret;
}

int
RefSCVector::n() const
{
  if (null()) return 0;
  else return pointer()->dim()->n();
}

RefSCDimension
RefSCVector::dim() const
{
  if (null()) return 0;
  else return pointer()->dim();
}

Ref
RefSCVector::kit() const
{
  if (null()) return 0;
  else return pointer()->kit();
}

SCVectordouble
RefSCVector::operator()(int i) const
{
  return SCVectordouble(pointer(),i);
}

SCVectordouble
RefSCVector::operator[](int i) const
{
  return SCVectordouble(pointer(),i);
}

RefSCVector
RefSCVector::clone() const
{
  RefSCVector r = kit()->vector(dim());
  return r;
}

RefSCVector
RefSCVector::copy() const
{
  if (null()) return 0;
  RefSCVector v = kit()->vector(dim());
  v.assign(*this);
  return v;
}

double
RefSCVector::dot(const RefSCVector&a) const
{
  require_nonnull();
  return pointer()->scalar_product(a.pointer());
}

double
RefSCVector::scalar_product(const RefSCVector&a) const
{
  require_nonnull();
  return pointer()->scalar_product(a.pointer());
}

void
RefSCVector::randomize() const
{
  require_nonnull();
  pointer()->randomize();
}

void
RefSCVector::assign(const RefSCVector&a) const
{
  require_nonnull();
  pointer()->assign(a.pointer());
}

void
RefSCVector::assign(const double*v) const
{
  require_nonnull();
  pointer()->assign(v);
}

void
RefSCVector::convert(double*v) const
{
  require_nonnull();
  pointer()->convert(v);
}

void
RefSCVector::scale(double a) const
{
  require_nonnull();
  pointer()->scale(a);
}

void
RefSCVector::assign(double a) const
{
  require_nonnull();
  pointer()->assign(a);
}

void
RefSCVector::accumulate(const RefSCVector&a) const
{
  require_nonnull();
  pointer()->accumulate(a.pointer());
}

void
RefSCVector::accumulate_product(const RefSymmSCMatrix&a, const RefSCVector&b)
{
  require_nonnull();
  pointer()->accumulate_product(a.pointer(), b.pointer());
}

void
RefSCVector::accumulate_product(const RefSCMatrix&a, const RefSCVector&b)
{
  require_nonnull();
  pointer()->accumulate_product(a.pointer(), b.pointer());
}

void
RefSCVector::element_op(const Ref&op) const
{
  if (nonnull()) pointer()->element_op(op);
}

void
RefSCVector::element_op(const Ref&op,
                        const RefSCVector&v) const
{
  if (nonnull()) pointer()->element_op(op,v.pointer());
}

void
RefSCVector::element_op(const Ref&op,
                        const RefSCVector&v,
                        const RefSCVector&w) const
{
  if (nonnull()) pointer()->element_op(op,v.pointer(),w.pointer());
}

void
RefSCVector::print(ostream& out) const
{
  print(0,out);
}

void
RefSCVector::print(const char*title,ostream&out, int precision) const
{
  if (nonnull()) {
      pointer()->print(title,out,precision);
    }
  else {
      if (title) out << endl << title << endl;
      out << "null matrix" << endl;
    }
}

RefSCVector
RefSCVector::operator *(double a) const
{
  RefSCVector r(copy());
  r.scale(a);
  return r;
}

RefSCVector
operator *(double a, const RefSCVector& v)
{
  return v*a;
}

void
RefSCVector::normalize() const
{
  require_nonnull();
  pointer()->normalize();
}

RefSymmSCMatrix
RefSCVector::symmetric_outer_product() const
{
  RefSymmSCMatrix result(dim(),kit());
  result.assign(0.0);
  result.accumulate_symmetric_outer_product(pointer());
  return result;
}

RefSCMatrix
RefSCVector::outer_product(const RefSCVector&v) const
{
  RefSCMatrix result(dim(),v.dim(),kit());
  result.assign(0.0);
  result.accumulate_outer_product(*this,v);
  return result;
}

double
RefSCVector::maxabs() const
{
  if (null()) return 0.0;
  return pointer()->maxabs();
}


void
RefSCVector::save(StateOut&s)
{
  if (null()) s.put(0);
  else {
      s.put(1);
      pointer()->save(s);
    }
}

void
RefSCVector::restore(StateIn&s)
{
  int have_matrix;
  s.get(have_matrix);
  if (have_matrix && nonnull()) {
      pointer()->restore(s);
    }
  else if (have_matrix) {
      ExEnv::errn() << "RefSCVector::restore: vector not properly initialized" << endl;
      abort();
    }
  else {
      clear();
    }
}

/////////////////////////////////////////////////////////////////////////////

}

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/matrix.h��������������������������������������������������������������0000644�0013352�0000144�00000046023�10165275737�017126� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// matrix.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _math_scmat_matrix_h
#define _math_scmat_matrix_h
#ifdef __GNUC__
#pragma interface
#endif

#include 

#include 

namespace sc {

class SCVectordouble;
class SCMatrixdouble;
class SymmSCMatrixdouble;
class DiagSCMatrixdouble;

class SCMatrixBlockIter;
class SCMatrixRectBlock;
class SCMatrixLTriBlock;
class SCMatrixDiagBlock;
class SCVectorSimpleBlock;

class RefSCMatrix;
class RefSymmSCMatrix;
/** The RefSCVector class is a smart pointer to an SCVector specialization.
 */
class RefSCVector: public Ref {
    // standard overrides
  public:
    /** Initializes the vector pointer to 0.  The reference must
        be initialized before it is used. */
    RefSCVector();
    /// Make this and v refer to the same SCVector.
    RefSCVector(const RefSCVector& v);
    /// Make this refer to v.
    RefSCVector(SCVector *v);
    // don't allow automatic conversion from any reference to a
    // described class
    ~RefSCVector();
    /// Make this refer to v.
    RefSCVector& operator=(SCVector* v);
    /// Make this and v refer to the same SCVector.
    RefSCVector& operator=(const RefSCVector& v);

    // vector specific members
  public:
    /** Create a vector with dimension dim.  The data values
        are undefined. */
    RefSCVector(const RefSCDimension& dim,const Ref&);

    /// Return an l-value that can be used to assign or retrieve an element.
    SCVectordouble operator()(int) const;
    /// Return an l-value that can be used to assign or retrieve an element.
    SCVectordouble operator[](int) const;
    /// Add two vectors.
    RefSCVector operator+(const RefSCVector&a) const;
    /// Subtract two vectors.
    RefSCVector operator-(const RefSCVector&a) const;
    /// Scale a vector.
    RefSCVector operator*(double) const;
    /// Return the outer product between this and v.
    RefSCMatrix outer_product(const RefSCVector& v) const;
    /// The outer product of this with itself is a symmetric matrix.
    RefSymmSCMatrix symmetric_outer_product() const;

    void set_element(int i,double val) const;
    void accumulate_element(int i,double val) const;
    double get_element(int) const;
    int n() const;
    RefSCDimension dim() const;
    Ref kit() const;
    RefSCVector clone() const;
    RefSCVector copy() const;
    double maxabs() const;
    double scalar_product(const RefSCVector&) const;
    double dot(const RefSCVector&) const;
    void normalize() const;
    void randomize() const;
    void assign(const RefSCVector& v) const;
    void assign(double val) const;
    void assign(const double* v) const;
    void convert(double*) const;
    void scale(double val) const;
    void accumulate(const RefSCVector& v) const;
    void accumulate_product(const RefSymmSCMatrix&, const RefSCVector&);
    void accumulate_product(const RefSCMatrix&, const RefSCVector&);
    void element_op(const Ref& op) const;
    void element_op(const Ref&,
                    const RefSCVector&) const;
    void element_op(const Ref&,
                    const RefSCVector&,
                    const RefSCVector&) const;
    void print(std::ostream&out) const;
    void print(const char*title=0,
               std::ostream&out=ExEnv::out0(), int precision=10) const;
    void save(StateOut&);
    /// Restores the matrix from StateIn object. The vector must have been initialized already.
    void restore(StateIn&);
};
RefSCVector operator*(double,const RefSCVector&);

class RefSymmSCMatrix;
class RefDiagSCMatrix;
/** The RefSCMatrix class is a smart pointer to an SCMatrix
    specialization.
*/
class RefSCMatrix: public Ref {
    // standard overrides
  public:
    /** Initializes the matrix pointer to 0.  The reference must
        be initialized before it is used. */
    RefSCMatrix();
    /// Make this and m refer to the same SCMatrix.
    RefSCMatrix(const RefSCMatrix& m);
    /// Make this refer to m.
     RefSCMatrix(SCMatrix* m);
    ~RefSCMatrix();
    /// Make this refer to m.
    RefSCMatrix& operator=(SCMatrix* m);
    /// Make this and m refer to the same matrix.
    RefSCMatrix& operator=(const RefSCMatrix& m);

    // matrix specific members
  public:
    /** Create a vector with dimension d1 by d2.
        The data values are undefined. */
    RefSCMatrix(const RefSCDimension& d1,const RefSCDimension& d2,
                const Ref&);

    /// Multiply this by a vector and return a vector.
    RefSCVector operator*(const RefSCVector&) const;

    /// Multiply this by a matrix and return a matrix.
    RefSCMatrix operator*(const RefSCMatrix&) const;
    RefSCMatrix operator*(const RefSymmSCMatrix&) const;
    RefSCMatrix operator*(const RefDiagSCMatrix&) const;

    /// Multiply this by a scalar and return the result.
    RefSCMatrix operator*(double) const;

    /// Matrix addition.
    RefSCMatrix operator+(const RefSCMatrix&) const;
    /// Matrix subtraction.
    RefSCMatrix operator-(const RefSCMatrix&) const;

    /// Return the transpose of this.
    RefSCMatrix t() const;
    /// Return the inverse of this.
    RefSCMatrix i() const;
    /// Return the generalized inverse of this.
    RefSCMatrix gi() const;

    /** These call the SCMatrix members of the same name
        after checking for references to 0. */
    RefSCMatrix clone() const;
    RefSCMatrix copy() const;

    RefSCMatrix get_subblock(int br, int er, int bc, int ec);
    void assign_subblock(const RefSCMatrix&, int br, int er, int bc, int ec,
                         int source_br = 0, int source_bc = 0);
    void accumulate_subblock(const RefSCMatrix&, int, int, int, int,
                             int source_br = 0, int source_bc = 0);
    RefSCVector get_row(int) const;
    RefSCVector get_column(int) const;
    void assign_row(const RefSCVector&, int) const;
    void assign_column(const RefSCVector&, int) const;
    void accumulate_row(const RefSCVector&, int) const;
    void accumulate_column(const RefSCVector&, int) const;

    void accumulate_outer_product(const RefSCVector&,const RefSCVector&) const;
    void accumulate_product(const RefSCMatrix&,const RefSCMatrix&) const;
    void assign(const RefSCMatrix&) const;
    void scale(double) const;
    void randomize() const;
    void assign(double) const;
    void assign(const double*) const;
    void assign(const double**) const;
    void convert(double*) const;
    void convert(double**) const;
    void accumulate(const RefSCMatrix&) const;
    void accumulate(const RefSymmSCMatrix&) const;
    void accumulate(const RefDiagSCMatrix&) const;
    void element_op(const Ref&) const;
    void element_op(const Ref&,
                    const RefSCMatrix&) const;
    void element_op(const Ref&,
                    const RefSCMatrix&,
                    const RefSCMatrix&) const;
    int nrow() const;
    int ncol() const;
    RefSCDimension rowdim() const;
    RefSCDimension coldim() const;
    Ref kit() const;
    void set_element(int,int,double) const;
    void accumulate_element(int,int,double) const;
    double get_element(int,int) const;
    void print(std::ostream&) const;
    void print(const char*title=0,
               std::ostream&out=ExEnv::out0(), int =10) const;
    double trace() const;
    void save(StateOut&);
    /// Restores the matrix from StateIn object. The matrix must have been initialized already.
    void restore(StateIn&);

    /** Compute the singular value decomposition,  this = U sigma V.t().
        The dimension of sigma is the smallest dimension of this.  U, V,
        and sigma must already have the correct dimensions and are
        overwritten. */
    void svd(const RefSCMatrix &U,
             const RefDiagSCMatrix &sigma,
             const RefSCMatrix &V);
    /** Solves this x = v.  Overwrites v with x. */
    double solve_lin(const RefSCVector& v) const;
    /// Returns the determinant of the referenced matrix.
    double determ() const;
    /// Assign and examine matrix elements.
    SCMatrixdouble operator()(int i,int j) const;

    /** If this matrix is blocked return the number of blocks.
     * Otherwise return 1.
     */
    int nblock() const;
    /** If this matrix is blocked return block i.
     * Otherwise return this as block 0.
     */
    RefSCMatrix block(int i) const;
};
/// Allow multiplication with a scalar on the left.
RefSCMatrix operator*(double,const RefSCMatrix&);

/** The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix
    specialization.  */
class RefSymmSCMatrix: public Ref {
    // standard overrides
  public:
    /** Initializes the matrix pointer to 0.  The reference must
        be initialized before it is used. */
    RefSymmSCMatrix();
    /// Make this and m refer to the same SCMatrix.
    RefSymmSCMatrix(const RefSymmSCMatrix& m);
    /// Make this refer to m.
    RefSymmSCMatrix(SymmSCMatrix *m);
    ~RefSymmSCMatrix();
    /// Make this refer to m.
    RefSymmSCMatrix& operator=(SymmSCMatrix* m);
    /// Make this and m refer to the same matrix.
    RefSymmSCMatrix& operator=(const RefSymmSCMatrix& m);

    // matrix specific members
  public:
    /** Create a vector with dimension d by d.
        The data values are undefined. */
    RefSymmSCMatrix(const RefSCDimension& d,const Ref&);
    /// Multiply this by a matrix and return a matrix.
    RefSCMatrix operator*(const RefSCMatrix&) const;
    RefSCMatrix operator*(const RefSymmSCMatrix&) const;
    /// Multiply this by a vector and return a vector.
    RefSCVector operator*(const RefSCVector&a) const;
    RefSymmSCMatrix operator*(double) const;
    /// Matrix addition and subtraction.
    RefSymmSCMatrix operator+(const RefSymmSCMatrix&) const;
    RefSymmSCMatrix operator-(const RefSymmSCMatrix&) const;
    /// Return the inverse of this.
    RefSymmSCMatrix i() const;
    /// Return the generalized inverse of this.
    RefSymmSCMatrix gi() const;
    /** These call the SCMatrix members of the same name after checking for
        references to 0. */
    RefSymmSCMatrix clone() const;
    RefSymmSCMatrix copy() const;
    void set_element(int,int,double) const;
    void accumulate_element(int,int,double) const;
    double get_element(int,int) const;

    RefSCMatrix get_subblock(int br, int er, int bc, int ec);
    RefSymmSCMatrix get_subblock(int br, int er);
    void assign_subblock(const RefSCMatrix&, int br, int er, int bc, int ec);
    void assign_subblock(const RefSymmSCMatrix&, int br, int er);
    void accumulate_subblock(const RefSCMatrix&, int, int, int, int);
    void accumulate_subblock(const RefSymmSCMatrix&, int, int);
    RefSCVector get_row(int);
    void assign_row(const RefSCVector&, int);
    void accumulate_row(const RefSCVector&, int);

    void accumulate_symmetric_outer_product(const RefSCVector&) const;
    double scalar_product(const RefSCVector&) const;
    void accumulate_symmetric_product(const RefSCMatrix&) const;
    void accumulate_symmetric_sum(const RefSCMatrix&) const;
    /// Add a * b * a.t() to this.
    void accumulate_transform(const RefSCMatrix&a,const RefSymmSCMatrix&b,
                        SCMatrix::Transform = SCMatrix::NormalTransform) const;
    void accumulate_transform(const RefSCMatrix&a,const RefDiagSCMatrix&b,
                        SCMatrix::Transform = SCMatrix::NormalTransform) const;
    void accumulate_transform(const RefSymmSCMatrix&a,
                              const RefSymmSCMatrix&b) const;

    void randomize() const;
    void assign(const RefSymmSCMatrix&) const;
    void scale(double) const;
    void assign(double) const;
    void assign(const double*) const;
    void assign(const double**) const;
    void convert(double*) const;
    void convert(double**) const;
    void accumulate(const RefSymmSCMatrix&) const;
    void element_op(const Ref&) const;
    void element_op(const Ref&,
                    const RefSymmSCMatrix&) const;
    void element_op(const Ref&,
                    const RefSymmSCMatrix&,
                    const RefSymmSCMatrix&) const;
    double trace() const;
    int n() const;
    RefSCDimension dim() const;
    Ref kit() const;
    void print(std::ostream&) const;
    void print(const char*title=0,
               std::ostream&out=ExEnv::out0(), int =10) const;
    void save(StateOut&);
    /// Restores the matrix from StateIn object. The matrix must have been initialized already.
    void restore(StateIn&);

    /** Solves this x = v.  Overwrites v with x. */
    double solve_lin(const RefSCVector&) const;
    /// Returns the determinant of the referenced matrix.
    double determ() const;
    /// Returns the eigenvalues of the reference matrix.
    RefDiagSCMatrix eigvals() const;
    /// Returns the eigenvectors of the reference matrix.
    RefSCMatrix eigvecs() const;
    /** Sets eigvals to the eigenvalues and eigvecs
        to the eigenvalues and eigenvectors of the referenced matrix.
        The result satisfies eigvecs * eigvals * eigvecs.t() = (*this).  */
    void diagonalize(const RefDiagSCMatrix& eigvals,
                     const RefSCMatrix& eigvecs) const;
    /// Assign and examine matrix elements.
    SymmSCMatrixdouble operator()(int i,int j) const;
    /** If this matrix is blocked return the number of blocks.
     * Otherwise return 1.
     */
    int nblock() const;
    /** If this matrix is blocked return block i.
     * Otherwise return this as block 0.
     */
    RefSymmSCMatrix block(int i) const;
};
/// Allow multiplication with a scalar on the left.
RefSymmSCMatrix operator*(double,const RefSymmSCMatrix&);

/** The RefDiagSCMatrix class is a smart pointer to an DiagSCMatrix
    specialization. */
class RefDiagSCMatrix: public Ref {
    // standard overrides
  public:
    /** Initializes the matrix pointer to 0.  The reference must
        be initialized before it is used. */
    RefDiagSCMatrix();
    /// Make this and m refer to the same SCMatrix.
    RefDiagSCMatrix(const RefDiagSCMatrix& m);
    /// Make this refer to m.
    RefDiagSCMatrix(DiagSCMatrix *m);
    ~RefDiagSCMatrix();
    /// Make this refer to m.
    RefDiagSCMatrix& operator=(DiagSCMatrix* m);
    /// Make this and m refer to the same matrix.
    RefDiagSCMatrix& operator=(const RefDiagSCMatrix & m);

    // matrix specific members
  public:
    /** Create a diagonal matrix with dimension d by d.  The data values
        are undefined. */
    RefDiagSCMatrix(const RefSCDimension&,const Ref&);
    /// Multiply this by a matrix and return a matrix.
    RefSCMatrix operator*(const RefSCMatrix&) const;
    RefDiagSCMatrix operator*(double) const;
    /// Matrix addition and subtraction.
    RefDiagSCMatrix operator+(const RefDiagSCMatrix&) const;
    RefDiagSCMatrix operator-(const RefDiagSCMatrix&) const;
    /// Return the inverse of this.
    RefDiagSCMatrix i() const;
    /// Return the generalized inverse of this.
    RefDiagSCMatrix gi() const;
    /// These call the SCMatrix members of the same name
    /// after checking for references to 0.
    RefDiagSCMatrix clone() const;
    RefDiagSCMatrix copy() const;
    void set_element(int,double) const;
    void accumulate_element(int,double) const;
    double get_element(int) const;
    void randomize() const;
    void assign(const RefDiagSCMatrix&) const;
    void scale(double) const;
    void assign(double) const;
    void assign(const double*) const;
    void convert(double*) const;
    void accumulate(const RefDiagSCMatrix&) const;
    void element_op(const Ref&) const;
    void element_op(const Ref&,
                    const RefDiagSCMatrix&) const;
    void element_op(const Ref&,
                    const RefDiagSCMatrix&,
                    const RefDiagSCMatrix&) const;
    int n() const;
    RefSCDimension dim() const;
    Ref kit() const;
    double trace() const;
    void print(std::ostream&) const;
    void print(const char*title=0,
               std::ostream&out=ExEnv::out0(), int =10) const;
    void save(StateOut&);
    /// Restores the matrix from StateIn object. The matrix must have been initialized already.
    void restore(StateIn&);
    /// Returns the determinant of the referenced matrix.
    double determ() const;
    /// Assign and examine matrix elements.
    DiagSCMatrixdouble operator()(int i) const;
    /** If this matrix is blocked return the number of blocks.
     * Otherwise return 1.
     */
    int nblock() const;
    /** If this matrix is blocked return block i.
     * Otherwise return this as block 0.
     */
    RefDiagSCMatrix block(int i) const;
};
/// Allow multiplication with a scalar on the left.
RefDiagSCMatrix operator*(double,const RefDiagSCMatrix&);

class SCVectordouble {
   friend class RefSCVector;
  private:
    RefSCVector vector;
    int i;
    
    SCVectordouble(SCVector*,int);
  public:
    SCVectordouble(const SCVectordouble&);
    ~SCVectordouble();
    double operator=(double a);
    double operator=(const SCVectordouble&);
    operator double();
    double val() const;
};

class SCMatrixdouble {
   friend class RefSCMatrix;
  private:
    RefSCMatrix matrix;
    int i;
    int j;
    
    SCMatrixdouble(SCMatrix*,int,int);
  public:
    SCMatrixdouble(const SCMatrixdouble&);
    ~SCMatrixdouble();
    double operator=(double a);
    double operator=(const SCMatrixdouble&);
    operator double();
    double val() const;
};

class SymmSCMatrixdouble {
   friend class RefSymmSCMatrix;
  private:
    RefSymmSCMatrix matrix;
    int i;
    int j;
    
    SymmSCMatrixdouble(SymmSCMatrix*,int,int);
  public:
    SymmSCMatrixdouble(const SCMatrixdouble&);
    ~SymmSCMatrixdouble();
    double operator=(double a);
    double operator=(const SymmSCMatrixdouble&);
    operator double();
    double val() const;
};

class DiagSCMatrixdouble {
   friend class RefDiagSCMatrix;
  private:
    RefDiagSCMatrix matrix;
    int i;
    int j;
    
    DiagSCMatrixdouble(DiagSCMatrix*,int,int);
  public:
    DiagSCMatrixdouble(const SCMatrixdouble&);
    ~DiagSCMatrixdouble();
    double operator=(double a);
    double operator=(const DiagSCMatrixdouble&);
    operator double();
    double val() const;
};

}

#ifdef INLINE_FUNCTIONS
#include 
#endif

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
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// matrix3.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#include 

#include 
#include 
#include 

using namespace std;
using namespace sc;

namespace sc {

////////////////////////////////////////////////////////////////////////
// DMatrix3

// Commented out for debugging symmetry class
#if 0
SCMatrix3::SCMatrix3(const RefSCMatrix&x)
{
  if (x.dim().n() != 3) {
      ExEnv::errn() << indent "SCMatrix3::SCMatrix3(RefSCMatrix&): bad length\n";
      abort();
    }
  _v[0] = x.get_element(0);
  _v[1] = x.get_element(1);
  _v[2] = x.get_element(2);
};
#endif 

SCMatrix3::SCMatrix3(double x[9])
{
    _m[0] = x[0];
    _m[1] = x[1];
    _m[2] = x[2];
    _m[3] = x[3];
    _m[4] = x[4];
    _m[5] = x[5];
    _m[6] = x[6];
    _m[7] = x[7];
    _m[8] = x[8];
};

SCMatrix3::SCMatrix3(const SCVector3& c0,
                     const SCVector3& c1,
                     const SCVector3& c2)
{
    operator()(0,0)=c0[0];
    operator()(1,0)=c0[1];
    operator()(2,0)=c0[2];
    operator()(0,1)=c1[0];
    operator()(1,1)=c1[1];
    operator()(2,1)=c1[2];
    operator()(0,2)=c2[0];
    operator()(1,2)=c2[1];
    operator()(2,2)=c2[2];
};

SCMatrix3::SCMatrix3(const SCMatrix3&p)
{
    _m[0] = p[0];
    _m[1] = p[1];
    _m[2] = p[2];
    _m[3] = p[3];
    _m[4] = p[4];
    _m[5] = p[5];
    _m[6] = p[6];
    _m[7] = p[7];
    _m[8] = p[8];
};

SCMatrix3& SCMatrix3::operator=(const SCMatrix3&p)
{
    _m[0] = p[0];
    _m[1] = p[1];
    _m[2] = p[2];
    _m[3] = p[3];
    _m[4] = p[4];
    _m[5] = p[5];
    _m[6] = p[6];
    _m[7] = p[7];
    _m[8] = p[8];

    return *this;
};

// This function builds a rotation matrix that rotates clockwise
// around the given axis
SCMatrix3 rotation_mat(const SCVector3& inaxis, double theta)
{

    // Normalize the rotation axis
    SCVector3 axis=inaxis;
    axis.normalize();
    
    // Calculate the e0-e3  (Following formulae in Goldstein's Classical
    // Mechanics eqn 4-67
    double e0=cos(theta/2.0);
    double e1=axis.x()*sin(theta/2.0);
    double e2=axis.y()*sin(theta/2.0);
    double e3=axis.z()*sin(theta/2.0);
    
    SCMatrix3 result;

    result(0,0)=e0*e0+e1*e1-e2*e2-e3*e3;
    result(1,0)=2.*(e1*e2-e0*e3);
    result(2,0)=2.*(e1*e3+e0*e2);
    result(0,1)=2.*(e1*e2+e0*e3);
    result(1,1)=e0*e0-e1*e1+e2*e2-e3*e3;
    result(2,1)=2.*(e2*e3-e0*e1);
    result(0,2)=2.*(e1*e3-e0*e2);
    result(1,2)=2.*(e2*e3+e0*e1);
    result(2,2)=e0*e0-e1*e1-e2*e2+e3*e3;

    return result;
}

SCMatrix3 rotation_mat(const SCVector3& v1,  const SCVector3& v2, double theta)
{
    return rotation_mat(v1.cross(v2), theta);
}

// This function builds the rotation matrix that will rotate the vector
// ref to the vector target, through an axis that is the cross product
// of the two.
SCMatrix3 rotation_mat(const SCVector3& ref,  const SCVector3& target)
{
    return rotation_mat(target.perp_unit(ref),
                        acos(ref.dot(target)/(ref.norm()*target.norm())));
}

// This function builds a reflection matrix, that reflects the 
// coordinates though a plane perpendicular with unit normal n
// and intersecting the origin
SCMatrix3 reflection_mat(const SCVector3& innormal)
{
    // Normalize the reflection normal
    SCVector3 n = innormal;
    n.normalize();
    SCMatrix3 result;
    
    for (int i=0; i<3; i++)
        for (int j=0; j<3; j++)
            result(i,j)=delta(i,j)-2.0*n[i]*n[j];

    return result;
}

SCMatrix3 SCMatrix3::operator*(const SCMatrix3& v) const
{
  SCMatrix3 result;
  for (int i=0; i<3; i++)
      for (int j=0; j<3; j++)
      {
          result(i,j) = 0;
          for (int k=0; k<3; k++)
              result(i,j)+=operator()(i,k)*v(k,j);
      }
  return result;
}

SCMatrix3
operator*(double d, const SCMatrix3& v)
{
  SCMatrix3 result;
  for (int i=0; i<9; i++) result[i] = d * v[i];
  return result;
}

SCMatrix3 SCMatrix3::operator*(double d) const
{
  return d*(*this);
}

SCMatrix3 SCMatrix3::operator+(const SCMatrix3&v) const
{
  SCMatrix3 result;
  for (int i=0; i<9; i++) result[i] = _m[i] + v[i];
  return result;
}

SCMatrix3 SCMatrix3::operator-(const SCMatrix3&v) const
{
  SCMatrix3 result;
  for (int i=0; i<9; i++) result[i] = _m[i] - v[i];
  return result;
}


void SCMatrix3::print(ostream& os) const
{
  os << indent << "{"
     << setw(8) << setprecision(5) << operator()(0,0) << " "
     << setw(8) << setprecision(5) << operator()(0,1) << " "
     << setw(8) << setprecision(5) << operator()(0,2) << "}\n";
  os << indent << "{"
     << setw(8) << setprecision(5) << operator()(1,0) << " "
     << setw(8) << setprecision(5) << operator()(1,1) << " "
     << setw(8) << setprecision(5) << operator()(1,2) << "}\n";
  os << indent << "{"
     << setw(8) << setprecision(5) << operator()(2,0) << " "
     << setw(8) << setprecision(5) << operator()(2,1) << " "
     << setw(8) << setprecision(5) << operator()(2,2) << "}\n";
}

}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
���������������������������������������mpqc-2.3.1/src/lib/math/scmat/matrix3.h�������������������������������������������������������������0000644�0013352�0000144�00000005707�07452522326�017207� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// matrix3.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _math_scmat_matrix3_h
#define _math_scmat_matrix3_h
#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 

#include 

namespace sc {

class RefSCmatrix;

class SCMatrix3
{
  private:
    double _m[9];
  public:
    SCMatrix3() {}
    SCMatrix3(const SCMatrix3&);
#if 0
    SCMatrix3(const RefSCMatrix3&);
#endif
    SCMatrix3(double x[9]);
    SCMatrix3(const SCVector3&p1, const SCVector3&p2, const SCVector3&p3);
    ~SCMatrix3() {}
    SCMatrix3& operator=(const SCMatrix3&);
    SCMatrix3 operator*(double) const;
    SCMatrix3 operator*(const SCMatrix3&) const;
    SCVector3 operator*(const SCVector3&v) const {
        SCVector3 result;
        result._v[0] = _m[0+3*0]*v._v[0]+_m[0+3*1]*v._v[1]+_m[0+3*2]*v._v[2];
        result._v[1] = _m[1+3*0]*v._v[0]+_m[1+3*1]*v._v[1]+_m[1+3*2]*v._v[2];
        result._v[2] = _m[2+3*0]*v._v[0]+_m[2+3*1]*v._v[1]+_m[2+3*2]*v._v[2];
        return result;
      }
    SCMatrix3 operator+(const SCMatrix3&) const;
    SCMatrix3 operator-(const SCMatrix3&) const;
    double& elem(int i, int j) { return _m[i+3*j]; }
    const double& elem(int i, int j) const { return _m[i+3*j]; }
    double& elem(int i) { return _m[i]; }
    const double& elem(int i) const { return _m[i]; }
    double& operator[] (int i) { return _m[i]; }
    const double& operator[] (int i) const { return _m[i]; }
    double& operator() (int i, int j) { return _m[i+3*j]; }
    const double& operator() (int i, int j) const { return _m[i+3*j]; }
    const double* data() const { return _m; }
    void print(std::ostream& =ExEnv::out0()) const;
};
SCMatrix3 operator*(double,const SCMatrix3&);
SCMatrix3 rotation_mat(const SCVector3&, const SCVector3&, double theta);
SCMatrix3 rotation_mat(const SCVector3&, const SCVector3&);
SCMatrix3 rotation_mat(const SCVector3&, double theta);
SCMatrix3 reflection_mat(const SCVector3&);
inline int delta(int i, int j) { return i==j; }

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
���������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/matrix_i.cc�����������������������������������������������������������0000644�0013352�0000144�00000002113�07333615144�017555� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// matrix_i.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#undef INLINE_FUNCTIONS

#include 

�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/matrix_i.h������������������������������������������������������������0000644�0013352�0000144�00000007627�07452522326�017437� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// matrix_i.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _math_scmat_matrix_i_h
#define _math_scmat_matrix_i_h
#ifdef __GNUC__
#pragma interface
#endif

#include 

// These are the inline candidates for the members defined in matrix.h.

#ifdef INLINE_FUNCTIONS
#define INLINE inline
#else
#define INLINE
#endif

namespace sc {

// /////////////////////////////////////////////////////////////////////////
// SCMatrixdouble inline candidates

INLINE
SCMatrixdouble::SCMatrixdouble(SCMatrix*a,int b,int c):
  matrix(a),i(b),j(c)
{
}
INLINE
SCMatrixdouble::~SCMatrixdouble()
{
}
INLINE double
SCMatrixdouble::operator=(double a)
{
  matrix.set_element(i,j,a);
  return a;
}
INLINE double
SCMatrixdouble::operator=(const SCMatrixdouble& md)
{
  double a = md.val();
  matrix.set_element(i,j,a);
  return a;
}
INLINE
SCMatrixdouble::operator double()
{
  return matrix.get_element(i,j);
}
INLINE double
SCMatrixdouble::val() const
{
  return matrix.get_element(i,j);
}

// /////////////////////////////////////////////////////////////////////////
// SymmSCMatrixdouble inline candidates

INLINE
SymmSCMatrixdouble::SymmSCMatrixdouble(SymmSCMatrix*a,int b,int c):
  matrix(a),i(b),j(c)
{
}
INLINE
SymmSCMatrixdouble::~SymmSCMatrixdouble()
{
}
INLINE double
SymmSCMatrixdouble::operator=(double a)
{
  matrix.set_element(i,j,a);
  return a;
}
INLINE double
SymmSCMatrixdouble::operator=(const SymmSCMatrixdouble& md)
{
  double a = md.val();
  matrix.set_element(i,j,a);
  return a;
}
INLINE
SymmSCMatrixdouble::operator double()
{
  return matrix.get_element(i,j);
}
INLINE double
SymmSCMatrixdouble::val() const
{
  return matrix.get_element(i,j);
}

// /////////////////////////////////////////////////////////////////////////
// DiagSCMatrixdouble inline candidates

INLINE
DiagSCMatrixdouble::DiagSCMatrixdouble(DiagSCMatrix*a,int b,int c):
  matrix(a),i(b),j(c)
{
}
INLINE
DiagSCMatrixdouble::~DiagSCMatrixdouble()
{
}
INLINE double
DiagSCMatrixdouble::operator=(double a)
{
  matrix.set_element(i,a);
  return a;
}
INLINE double
DiagSCMatrixdouble::operator=(const DiagSCMatrixdouble& md)
{
  double a = md.val();
  matrix.set_element(i,a);
  return a;
}
INLINE
DiagSCMatrixdouble::operator double()
{
  return matrix.get_element(i);
}
INLINE double
DiagSCMatrixdouble::val() const
{
  return matrix.get_element(i);
}

// /////////////////////////////////////////////////////////////////////////
// SCVectordouble inline candidates

INLINE
SCVectordouble::SCVectordouble(SCVector*a,int b):
  vector(a),i(b)
{
}
INLINE
SCVectordouble::~SCVectordouble()
{
}
INLINE double
SCVectordouble::operator=(double a)
{
  vector.set_element(i,a);
  return a;
}
INLINE double
SCVectordouble::operator=(const SCVectordouble& vd)
{
  double a = vd.val();
  vector.set_element(i,a);
  return a;
}
INLINE
SCVectordouble::operator double()
{
  return vector.get_element(i);
}
INLINE double
SCVectordouble::val() const
{
  return vector.get_element(i);
}

}

#undef INLINE

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
���������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/matrixtest.cc���������������������������������������������������������0000644�0013352�0000144�00000016053�07452701343�020154� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// matrixtest.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

class Prod3: public SCElementOp3 {
  private:
  public:
    void process(SCMatrixBlockIter& i1,
                 SCMatrixBlockIter& i2,
                 SCMatrixBlockIter& i3) {
        for (i1.reset(),i2.reset(),i3.reset();
             i1;
             ++i1,++i2,++i3) {
            i1.set(i2.get()*i3.get());
          }
      }
    int has_side_effects() { return 1; }
};

void
randomize(RefSCMatrix&m)
{
  for (int i=0; i kit, Ref keyval,
           RefSCDimension d1,RefSCDimension d2,RefSCDimension d3,
           bool have_svd)
{
  if (d1.null()) d1 << keyval->describedclassvalue("d1");
  if (d2.null()) d2 << keyval->describedclassvalue("d2");
  if (d3.null()) d3 << keyval->describedclassvalue("d3");

  d1.print();
  d2.print();
  d3.print();

  tim_enter("matrixtest");
  int i;
  int j;

  // seed the random number generator
  srand48(0);

  RefSCMatrix a(d1,d2,kit);
  RefSCMatrix a2(d1,d2,kit);
  RefSCMatrix a3(d1,d2,kit);
  RefSCMatrix b(d2,d3,kit);
  RefSCMatrix c(d1,d3,kit);

  cout << "a(" << a.nrow() << "," << a.ncol() << ")\n";

  a.assign(7.0);
  a2.assign(5.0);
  a3.assign(3.0);
  Ref op3 = new Prod3;
  a.element_op(op3,a2,a3);
  a.print("a");
  a2.print("a2");
  a3.print("a3");

  /////////////////////////////////
  
  RefSymmSCMatrix sa(d3,kit);
  RefSymmSCMatrix sa2(d3,kit);
  RefSymmSCMatrix sa3(d3,kit);

  sa.assign(7.0);
  sa2.assign(5.0);
  sa3.assign(3.0);
  sa.element_op(op3,sa2,sa3);
  sa.print("sa");
  sa2.print("sa2");
  sa3.print("sa3");

  /////////////////////////////////
  
  RefDiagSCMatrix da(d3,kit);
  RefDiagSCMatrix da2(d3,kit);
  RefDiagSCMatrix da3(d3,kit);

  da.assign(7.0);
  da2.assign(5.0);
  da3.assign(3.0);
  da.element_op(op3,da2,da3);
  da.print("da");
  da2.print("da2");
  da3.print("da3");

  /////////////////////////////////
  
  RefSCVector vva(d3,kit);
  RefSCVector vva2(d3,kit);
  RefSCVector vva3(d3,kit);

  vva.assign(7.0);
  vva2.assign(5.0);
  vva3.assign(3.0);
  vva.element_op(op3,vva2,vva3);
  vva.print("vva");
  vva2.print("vva2");
  vva3.print("vva3");

  ////////////////////////////////

  a.assign(0.0);
  b.assign(1.0);
  c.assign(2.0);

  a.print("a");
  b.print("b");
  c.print("c");

  tim_enter("mxm");
  RefSCMatrix d = c * b.t();
  tim_exit("mxm");

  d.print("d");

  RefSCDimension d4; d4 << keyval->describedclassvalue("d4");
  int nd4 = d4->n();
  cout << "n4 = " << nd4 << endl;
  d4.print();
  RefSCMatrix aaa(d4,d4,kit);
  RefSCMatrix bbb(d4,d4,kit);
  aaa.assign(1.0);
  bbb.assign(2.0);
  tim_enter("mxm2");
  RefSCMatrix ccc = aaa*bbb;
  tim_exit("mxm2");

  d.print("d later");

  RefSymmSCMatrix e(d3,kit);

  e.assign(1.0);
  e.print("e");
  e.eigvals().print("e.eigvals()");
  e.eigvecs().print("e.eigvecs()");

  RefSymmSCMatrix f(d3,kit);
  for (i=0; ij) g(i,j) = i + sqrt((double)j);
          else g(i,j) = j + sqrt((double)i);
        }
    }
  g.print("g");
  g.i().print("g.i()");
  (g * g.i()).print("g * g.i()");

  if (have_svd) {
      g.gi().print("g.gi()");
      (g * g.gi()).print("g * g.gi()");
      (g.gi() * g).print("g.gi() * g");
    }

  RefSCVector v(d3,kit);
  for (i=0; i: ()

xmessagegrp: (
  n = 2
  )

messagegrp: (
  n = 2
  )

d1: (
  name = "d1"
  n = 2
  )

d2: (
  name = "d2"
  n = 3
  )

d3: (
  name = "d3"
  n = 4
  )

d4: (
  name = "d4"
  n = 10
  blocks: (
    subdims: [
        :(n=5 name="d4sub1")
        :(n=5 name="d4sub2") 
      ]
    )
  )

nblocks=3
��������������������������mpqc-2.3.1/src/lib/math/scmat/mops.h����������������������������������������������������������������0000644�0013352�0000144�00000007342�07333615144�016572� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// mops.h --- block matrix operations
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _math_scmat_mops_h
#define _math_scmat_mops_h

#define D1 32

// copy a chunk of rectangular matrix source into dest.  dest is D1xD1, and is
// padded with zeros

static inline void
copy_block(double **dest, double **source,
           int istart, int ni, int jstart, int nj)
{
  int ii,jj;
  
  for (ii=0; ii < ni; ii++) {
    double *di = dest[ii];
    double *si = &source[istart+ii][jstart];
    for (jj=0; jj < nj; jj++)
      di[jj] = si[jj];
    for (; jj < D1; jj++)
      di[jj] = 0;
  }

  int left=D1-ii;
  if (left)
    memset(dest[ii], 0, sizeof(double)*left*D1);
}

static inline void
copy_trans_block(double **dest, double **source,
                 int istart, int ni, int jstart, int nj)
{
  int ii,jj;
  
  memset(dest[0], 0, sizeof(double)*D1*D1);

  for (jj=0; jj < nj; jj++) {
    double *sj = &source[jstart+jj][istart];
    for (ii=0; ii < ni; ii++)
      dest[ii][jj] = sj[ii];
  }
}

// copy a chunk of symmetric matrix source into dest.  dest is D1xD1, and is
// padded with zeros
static inline void
copy_sym_block(double **dest, double **source,
               int istart, int ni, int jstart, int nj)
{
  int ii,jj;

  for (ii=0; ii < ni; ii++) {
    double *di = dest[ii];
    double *si = &source[istart+ii][jstart];
    
    if (jstart < istart)
      for (jj=0; jj < nj; jj++)
        di[jj] = si[jj];
    else if (jstart==istart)
      for (jj=0; jj <= ii; jj++)
        di[jj] = dest[jj][ii] = si[jj];
    else
      for (jj=0; jj < nj; jj++)
        di[jj] = source[jstart+jj][istart+ii];

    for (jj=nj; jj < D1; jj++)
      di[jj] = 0;
  }

  int left=D1-ii;
  if (left)
    memset(dest[ii], 0, sizeof(double)*left*D1);
}

static inline void
return_block(double **dest, double **source,
             int istart, int ni, int jstart, int nj)
{
  int ii,jj;

  for (ii=0; ii < ni; ii++)
    for (jj=0; jj < nj; jj++)
      dest[istart+ii][jstart+jj] = source[ii][jj];
}

// a, b, and c are all D1xD1 blocks
static inline void
mult_block(double **a, double **b, double **c, int ni, int nj, int nk)
{
  int ii,jj,kk;
  double t00,t10,t20,t30;
  double *a0, *a1, *a2, *a3;
  double *c0, *c1, *c2, *c3;

  for (ii=0; ii < ni; ii += 4) {
    a0=a[ii]; a1=a[ii+1]; a2=a[ii+2]; a3=a[ii+3];
    c0=c[ii]; c1=c[ii+1]; c2=c[ii+2]; c3=c[ii+3];

    for (jj=0; jj < nj; jj++) {
      double *bt = b[jj];
      t00=c0[jj]; t10=c1[jj]; t20=c2[jj]; t30=c3[jj];

      for (kk=0; kk < nk; kk += 2) {
        register double b0=bt[kk], b1=bt[kk+1];
        t00 += a0[kk]*b0 + a0[kk+1]*b1;
        t10 += a1[kk]*b0 + a1[kk+1]*b1;
        t20 += a2[kk]*b0 + a2[kk+1]*b1;
        t30 += a3[kk]*b0 + a3[kk+1]*b1;
      }

      c0[jj]=t00;
      c1[jj]=t10;
      c2[jj]=t20;
      c3[jj]=t30;
    }
  }
}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/offset.h��������������������������������������������������������������0000644�0013352�0000144�00000002767�07452522326�017111� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// offset.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _math_scmat_offset_h
#define _math_scmat_offset_h

#ifdef __c_plus_plus

namespace sc {

static inline int
i_offset(int i)
{
  return ((i*(i+1)) >> 1);
}

static inline int
ij_offset(int i, int j)
{
  return (i>j) ? (((i*(i+1)) >> 1) + j) : (((j*(j+1)) >> 1) + i);
}

static inline int
igtj_offset(int i, int j)
{
  return ((i*(i+1)) >> 1) + j;
}

}

#else

#define i_offset(i) (((i)*((i)+1))>>1)
#define ij_offset(i,j) (((i)>(j))?(i_offset(i)+(j)):(i_offset(j)+(i)))
#define igtj_offset(i,j) (i_offset(i)+(j))

#endif

#endif
���������mpqc-2.3.1/src/lib/math/scmat/pdsteqr.f�������������������������������������������������������������0000644�0013352�0000144�00000260665�07424324022�017276� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������* Modified by Curtis Janssen (cljanss@ca.sandia.gov) to update only a
* portion of the eigenvector matrix.
      SUBROUTINE PDSTEQR(N, D, E, Z, LDZ, nz, WORK, INFO )
*
*  -- LAPACK routine (version 3.0) --
*     Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd.,
*     Courant Institute, Argonne National Lab, and Rice University
*     September 30, 1994
*
*     .. Scalar Arguments ..
      INTEGER            INFO, LDZ, N
      integer nz
*     ..
*     .. Array Arguments ..
      DOUBLE PRECISION   D( * ), E( * ), WORK( * ), Z( LDZ, * )
*     ..
*
*  Purpose
*  =======
*
*  DSTEQR computes all eigenvalues and, optionally, eigenvectors of a
*  symmetric tridiagonal matrix using the implicit QL or QR method.
*  The eigenvectors of a full or band symmetric matrix can also be found
*  if DSYTRD or DSPTRD or DSBTRD has been used to reduce this matrix to
*  tridiagonal form.
*
*  Arguments
*  =========
*
*  COMPZ   (input) CHARACTER*1
*          = 'N':  Compute eigenvalues only.
*          = 'V':  Compute eigenvalues and eigenvectors of the original
*                  symmetric matrix.  On entry, Z must contain the
*                  orthogonal matrix used to reduce the original matrix
*                  to tridiagonal form.
*          = 'I':  Compute eigenvalues and eigenvectors of the
*                  tridiagonal matrix.  Z is initialized to the identity
*                  matrix.
*
*  N       (input) INTEGER
*          The order of the matrix.  N >= 0.
*
*  D       (input/output) DOUBLE PRECISION array, dimension (N)
*          On entry, the diagonal elements of the tridiagonal matrix.
*          On exit, if INFO = 0, the eigenvalues in ascending order.
*
*  E       (input/output) DOUBLE PRECISION array, dimension (N-1)
*          On entry, the (n-1) subdiagonal elements of the tridiagonal
*          matrix.
*          On exit, E has been destroyed.
*
*  Z       (input/output) DOUBLE PRECISION array, dimension (LDZ, N)
*          On entry, if  COMPZ = 'V', then Z contains the orthogonal
*          matrix used in the reduction to tridiagonal form.
*          On exit, if INFO = 0, then if  COMPZ = 'V', Z contains the
*          orthonormal eigenvectors of the original symmetric matrix,
*          and if COMPZ = 'I', Z contains the orthonormal eigenvectors
*          of the symmetric tridiagonal matrix.
*          If COMPZ = 'N', then Z is not referenced.
*
*  LDZ     (input) INTEGER
*          The leading dimension of the array Z.  LDZ >= 1, and if
*          eigenvectors are desired, then  LDZ >= max(1,N).
*
*  WORK    (workspace) DOUBLE PRECISION array, dimension (max(1,2*N-2))
*          If COMPZ = 'N', then WORK is not referenced.
*
*  INFO    (output) INTEGER
*          = 0:  successful exit
*          < 0:  if INFO = -i, the i-th argument had an illegal value
*          > 0:  the algorithm has failed to find all the eigenvalues in
*                a total of 30*N iterations; if INFO = i, then i
*                elements of E have not converged to zero; on exit, D
*                and E contain the elements of a symmetric tridiagonal
*                matrix which is orthogonally similar to the original
*                matrix.
*
*  =====================================================================
*
*     .. Parameters ..
      DOUBLE PRECISION   ZERO, ONE, TWO, THREE
      PARAMETER          ( ZERO = 0.0D0, ONE = 1.0D0, TWO = 2.0D0,
     $                   THREE = 3.0D0 )
      INTEGER            MAXIT
      PARAMETER          ( MAXIT = 30 )
*     ..
*     .. Local Scalars ..
      INTEGER            I, ICOMPZ, II, ISCALE, J, JTOT, K, L, L1, LEND,
     $                   LENDM1, LENDP1, LENDSV, LM1, LSV, M, MM, MM1,
     $                   NM1, NMAXIT
      DOUBLE PRECISION   ANORM, B, C, EPS, EPS2, F, G, P, R, RT1, RT2,
     $                   S, SAFMAX, SAFMIN, SSFMAX, SSFMIN, TST
*     ..
*     .. External Functions ..
      LOGICAL            PLSAME
      DOUBLE PRECISION   PDLAMCH, PDLANST, PDLAPY2
      EXTERNAL           PLSAME, PDLAMCH, PDLANST, PDLAPY2
*     ..
*     .. External Subroutines ..
      EXTERNAL           PDLAE2,PDLAEV2,PDLARTG,PDLASCL,PDLASET,PDLASR,
     $                   PDLASRT, DSWAP, PXERBLA
*     ..
*     .. Intrinsic Functions ..
      INTRINSIC          ABS, MAX, SIGN, SQRT
*     ..
*     .. Executable Statements ..
*
*     Test the input parameters.
*
      INFO = 0
*
      ICOMPZ = 1
      IF( ICOMPZ.LT.0 ) THEN
         INFO = -1
      ELSE IF( N.LT.0 ) THEN
         INFO = -2
      ELSE IF( ( LDZ.LT.1 ) .OR. ( ICOMPZ.GT.0 .AND. LDZ.LT.MAX( 1,
     $         nz ) ) ) THEN
         INFO = -6
      END IF
      IF( INFO.NE.0 ) THEN
         CALL PXERBLA( 'DSTEQR', -INFO )
         RETURN
      END IF
*
*     Quick return if possible
*
      IF( N.EQ.0 )
     $   RETURN
*
      IF( N.EQ.1 ) THEN
         RETURN
      END IF
*
*     Determine the unit roundoff and over/underflow thresholds.
*
      EPS = PDLAMCH( 'E' )
      EPS2 = EPS**2
      SAFMIN = PDLAMCH( 'S' )
      SAFMAX = ONE / SAFMIN
      SSFMAX = SQRT( SAFMAX ) / THREE
      SSFMIN = SQRT( SAFMIN ) / EPS2
*
*     Compute the eigenvalues and eigenvectors of the tridiagonal
*     matrix.
*
      IF( ICOMPZ.EQ.2 )
     $   CALL PDLASET( 'Full', N, N, ZERO, ONE, Z, LDZ )
*
      NMAXIT = N*MAXIT
      JTOT = 0
*
*     Determine where the matrix splits and choose QL or QR iteration
*     for each block, according to whether top or bottom diagonal
*     element is smaller.
*
      L1 = 1
      NM1 = N - 1
*
   10 CONTINUE
      IF( L1.GT.N )
     $   GO TO 160
      IF( L1.GT.1 )
     $   E( L1-1 ) = ZERO
      IF( L1.LE.NM1 ) THEN
         DO 20 M = L1, NM1
            TST = ABS( E( M ) )
            IF( TST.EQ.ZERO )
     $         GO TO 30
            IF( TST.LE.( SQRT( ABS( D( M ) ) )*SQRT( ABS( D( M+
     $          1 ) ) ) )*EPS ) THEN
               E( M ) = ZERO
               GO TO 30
            END IF
   20    CONTINUE
      END IF
      M = N
*
   30 CONTINUE
      L = L1
      LSV = L
      LEND = M
      LENDSV = LEND
      L1 = M + 1
      IF( LEND.EQ.L )
     $   GO TO 10
*
*     Scale submatrix in rows and columns L to LEND
*
      ANORM = PDLANST( 'I', LEND-L+1, D( L ), E( L ) )
      ISCALE = 0
      IF( ANORM.EQ.ZERO )
     $   GO TO 10
      IF( ANORM.GT.SSFMAX ) THEN
         ISCALE = 1
         CALL PDLASCL( 'G', 0, 0, ANORM, SSFMAX, LEND-L+1, 1, D( L ), N,
     $                INFO )
         CALL PDLASCL( 'G', 0, 0, ANORM, SSFMAX, LEND-L, 1, E( L ), N,
     $                INFO )
      ELSE IF( ANORM.LT.SSFMIN ) THEN
         ISCALE = 2
         CALL PDLASCL( 'G', 0, 0, ANORM, SSFMIN, LEND-L+1, 1, D( L ), N,
     $                INFO )
         CALL PDLASCL( 'G', 0, 0, ANORM, SSFMIN, LEND-L, 1, E( L ), N,
     $                INFO )
      END IF
*
*     Choose between QL and QR iteration
*
      IF( ABS( D( LEND ) ).LT.ABS( D( L ) ) ) THEN
         LEND = LSV
         L = LENDSV
      END IF
*
      IF( LEND.GT.L ) THEN
*
*        QL Iteration
*
*        Look for small subdiagonal element.
*
   40    CONTINUE
         IF( L.NE.LEND ) THEN
            LENDM1 = LEND - 1
            DO 50 M = L, LENDM1
               TST = ABS( E( M ) )**2
               IF( TST.LE.( EPS2*ABS( D( M ) ) )*ABS( D( M+1 ) )+
     $             SAFMIN )GO TO 60
   50       CONTINUE
         END IF
*
         M = LEND
*
   60    CONTINUE
         IF( M.LT.LEND )
     $      E( M ) = ZERO
         P = D( L )
         IF( M.EQ.L )
     $      GO TO 80
*
*        If remaining matrix is 2-by-2, use DLAE2 or SLAEV2
*        to compute its eigensystem.
*
         IF( M.EQ.L+1 ) THEN
            IF( ICOMPZ.GT.0 ) THEN
               CALL PDLAEV2( D( L ), E( L ), D( L+1 ), RT1, RT2, C, S )
               WORK( L ) = C
               WORK( N-1+L ) = S
               CALL PDLASR( 'R', 'V', 'B', nz, 2, WORK( L ),
     $                     WORK( N-1+L ), Z( 1, L ), nz )
            ELSE
               CALL PDLAE2( D( L ), E( L ), D( L+1 ), RT1, RT2 )
            END IF
            D( L ) = RT1
            D( L+1 ) = RT2
            E( L ) = ZERO
            L = L + 2
            IF( L.LE.LEND )
     $         GO TO 40
            GO TO 140
         END IF
*
         IF( JTOT.EQ.NMAXIT )
     $      GO TO 140
         JTOT = JTOT + 1
*
*        Form shift.
*
         G = ( D( L+1 )-P ) / ( TWO*E( L ) )
         R = PDLAPY2( G, ONE )
         G = D( M ) - P + ( E( L ) / ( G+SIGN( R, G ) ) )
*
         S = ONE
         C = ONE
         P = ZERO
*
*        Inner loop
*
         MM1 = M - 1
         DO 70 I = MM1, L, -1
            F = S*E( I )
            B = C*E( I )
            CALL PDLARTG( G, F, C, S, R )
            IF( I.NE.M-1 )
     $         E( I+1 ) = R
            G = D( I+1 ) - P
            R = ( D( I )-G )*S + TWO*C*B
            P = S*R
            D( I+1 ) = G + P
            G = C*R - B
*
*           If eigenvectors are desired, then save rotations.
*
            IF( ICOMPZ.GT.0 ) THEN
               WORK( I ) = C
               WORK( N-1+I ) = -S
            END IF
*
   70    CONTINUE
*
*        If eigenvectors are desired, then apply saved rotations.
*
         IF( ICOMPZ.GT.0 ) THEN
            MM = M - L + 1
            CALL PDLASR('R', 'V', 'B', nz, MM, WORK( L ), WORK( N-1+L ),
     $                  Z( 1, L ), nz )
         END IF
*
         D( L ) = D( L ) - P
         E( L ) = G
         GO TO 40
*
*        Eigenvalue found.
*
   80    CONTINUE
         D( L ) = P
*
         L = L + 1
         IF( L.LE.LEND )
     $      GO TO 40
         GO TO 140
*
      ELSE
*
*        QR Iteration
*
*        Look for small superdiagonal element.
*
   90    CONTINUE
         IF( L.NE.LEND ) THEN
            LENDP1 = LEND + 1
            DO 100 M = L, LENDP1, -1
               TST = ABS( E( M-1 ) )**2
               IF( TST.LE.( EPS2*ABS( D( M ) ) )*ABS( D( M-1 ) )+
     $             SAFMIN )GO TO 110
  100       CONTINUE
         END IF
*
         M = LEND
*
  110    CONTINUE
         IF( M.GT.LEND )
     $      E( M-1 ) = ZERO
         P = D( L )
         IF( M.EQ.L )
     $      GO TO 130
*
*        If remaining matrix is 2-by-2, use DLAE2 or SLAEV2
*        to compute its eigensystem.
*
         IF( M.EQ.L-1 ) THEN
            IF( ICOMPZ.GT.0 ) THEN
               CALL PDLAEV2( D( L-1 ), E( L-1 ), D( L ), RT1, RT2, C,S)
               WORK( M ) = C
               WORK( N-1+M ) = S
               CALL PDLASR( 'R', 'V', 'F', nz, 2, WORK( M ),
     $                     WORK( N-1+M ), Z( 1, L-1 ), nz )
            ELSE
               CALL PDLAE2( D( L-1 ), E( L-1 ), D( L ), RT1, RT2 )
            END IF
            D( L-1 ) = RT1
            D( L ) = RT2
            E( L-1 ) = ZERO
            L = L - 2
            IF( L.GE.LEND )
     $         GO TO 90
            GO TO 140
         END IF
*
         IF( JTOT.EQ.NMAXIT )
     $      GO TO 140
         JTOT = JTOT + 1
*
*        Form shift.
*
         G = ( D( L-1 )-P ) / ( TWO*E( L-1 ) )
         R = PDLAPY2( G, ONE )
         G = D( M ) - P + ( E( L-1 ) / ( G+SIGN( R, G ) ) )
*
         S = ONE
         C = ONE
         P = ZERO
*
*        Inner loop
*
         LM1 = L - 1
         DO 120 I = M, LM1
            F = S*E( I )
            B = C*E( I )
            CALL PDLARTG( G, F, C, S, R )
            IF( I.NE.M )
     $         E( I-1 ) = R
            G = D( I ) - P
            R = ( D( I+1 )-G )*S + TWO*C*B
            P = S*R
            D( I ) = G + P
            G = C*R - B
*
*           If eigenvectors are desired, then save rotations.
*
            IF( ICOMPZ.GT.0 ) THEN
               WORK( I ) = C
               WORK( N-1+I ) = S
            END IF
*
  120    CONTINUE
*
*        If eigenvectors are desired, then apply saved rotations.
*
         IF( ICOMPZ.GT.0 ) THEN
            MM = L - M + 1
            CALL PDLASR('R', 'V', 'F', nz, MM, WORK( M ), WORK( N-1+M ),
     $                  Z( 1, M ), nz )
         END IF
*
         D( L ) = D( L ) - P
         E( LM1 ) = G
         GO TO 90
*
*        Eigenvalue found.
*
  130    CONTINUE
         D( L ) = P
*
         L = L - 1
         IF( L.GE.LEND )
     $      GO TO 90
         GO TO 140
*
      END IF
*
*     Undo scaling if necessary
*
  140 CONTINUE
      IF( ISCALE.EQ.1 ) THEN
         CALL PDLASCL( 'G', 0, 0, SSFMAX, ANORM, LENDSV-LSV+1, 1,
     $                D( LSV ), N, INFO )
         CALL PDLASCL('G',0, 0, SSFMAX, ANORM, LENDSV-LSV, 1, E( LSV ),
     $                N, INFO )
      ELSE IF( ISCALE.EQ.2 ) THEN
         CALL PDLASCL( 'G', 0, 0, SSFMIN, ANORM, LENDSV-LSV+1, 1,
     $                D( LSV ), N, INFO )
         CALL PDLASCL ('G',0, 0, SSFMIN, ANORM, LENDSV-LSV, 1, E( LSV ),
     $                N, INFO )
      END IF
*
*     Check for no convergence to an eigenvalue after a total
*     of N*MAXIT iterations.
*
      IF( JTOT.LT.NMAXIT )
     $   GO TO 10
      DO 150 I = 1, N - 1
         IF( E( I ).NE.ZERO )
     $      INFO = INFO + 1
  150 CONTINUE
      GO TO 190
*
*     Order eigenvalues and eigenvectors.
*
  160 CONTINUE
      IF( ICOMPZ.EQ.0 ) THEN
*
*        Use Quick Sort
*
         CALL PDLASRT( 'I', N, D, INFO )
*
      ELSE
*
*        Use Selection Sort to minimize swaps of eigenvectors
*
         DO 180 II = 2, N
            I = II - 1
            K = I
            P = D( I )
            DO 170 J = II, N
               IF( D( J ).LT.P ) THEN
                  K = J
                  P = D( J )
               END IF
  170       CONTINUE
            IF( K.NE.I ) THEN
               D( K ) = D( I )
               D( I ) = P
               CALL DSWAP( nz, Z( 1, I ), 1, Z( 1, K ), 1 )
            END IF
  180    CONTINUE
      END IF
*
  190 CONTINUE
      RETURN
*
*     End of DSTEQR
*
      END

* Auxiliary routines are not provided with all commerical lapacks,
* so a local copy for use by PDSTEQR is provided here.
      SUBROUTINE PDLAE2( A, B, C, RT1, RT2 )
*
*  -- LAPACK auxiliary routine (version 3.0) --
*     Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd.,
*     Courant Institute, Argonne National Lab, and Rice University
*     October 31, 1992
*
*     .. Scalar Arguments ..
      DOUBLE PRECISION   A, B, C, RT1, RT2
*     ..
*
*  Purpose
*  =======
*
*  DLAE2  computes the eigenvalues of a 2-by-2 symmetric matrix
*     [  A   B  ]
*     [  B   C  ].
*  On return, RT1 is the eigenvalue of larger absolute value, and RT2
*  is the eigenvalue of smaller absolute value.
*
*  Arguments
*  =========
*
*  A       (input) DOUBLE PRECISION
*          The (1,1) element of the 2-by-2 matrix.
*
*  B       (input) DOUBLE PRECISION
*          The (1,2) and (2,1) elements of the 2-by-2 matrix.
*
*  C       (input) DOUBLE PRECISION
*          The (2,2) element of the 2-by-2 matrix.
*
*  RT1     (output) DOUBLE PRECISION
*          The eigenvalue of larger absolute value.
*
*  RT2     (output) DOUBLE PRECISION
*          The eigenvalue of smaller absolute value.
*
*  Further Details
*  ===============
*
*  RT1 is accurate to a few ulps barring over/underflow.
*
*  RT2 may be inaccurate if there is massive cancellation in the
*  determinant A*C-B*B; higher precision or correctly rounded or
*  correctly truncated arithmetic would be needed to compute RT2
*  accurately in all cases.
*
*  Overflow is possible only if RT1 is within a factor of 5 of overflow.
*  Underflow is harmless if the input data is 0 or exceeds
*     underflow_threshold / macheps.
*
* =====================================================================
*
*     .. Parameters ..
      DOUBLE PRECISION   ONE
      PARAMETER          ( ONE = 1.0D0 )
      DOUBLE PRECISION   TWO
      PARAMETER          ( TWO = 2.0D0 )
      DOUBLE PRECISION   ZERO
      PARAMETER          ( ZERO = 0.0D0 )
      DOUBLE PRECISION   HALF
      PARAMETER          ( HALF = 0.5D0 )
*     ..
*     .. Local Scalars ..
      DOUBLE PRECISION   AB, ACMN, ACMX, ADF, DF, RT, SM, TB
*     ..
*     .. Intrinsic Functions ..
      INTRINSIC          ABS, SQRT
*     ..
*     .. Executable Statements ..
*
*     Compute the eigenvalues
*
      SM = A + C
      DF = A - C
      ADF = ABS( DF )
      TB = B + B
      AB = ABS( TB )
      IF( ABS( A ).GT.ABS( C ) ) THEN
         ACMX = A
         ACMN = C
      ELSE
         ACMX = C
         ACMN = A
      END IF
      IF( ADF.GT.AB ) THEN
         RT = ADF*SQRT( ONE+( AB / ADF )**2 )
      ELSE IF( ADF.LT.AB ) THEN
         RT = AB*SQRT( ONE+( ADF / AB )**2 )
      ELSE
*
*        Includes case AB=ADF=0
*
         RT = AB*SQRT( TWO )
      END IF
      IF( SM.LT.ZERO ) THEN
         RT1 = HALF*( SM-RT )
*
*        Order of execution important.
*        To get fully accurate smaller eigenvalue,
*        next line needs to be executed in higher precision.
*
         RT2 = ( ACMX / RT1 )*ACMN - ( B / RT1 )*B
      ELSE IF( SM.GT.ZERO ) THEN
         RT1 = HALF*( SM+RT )
*
*        Order of execution important.
*        To get fully accurate smaller eigenvalue,
*        next line needs to be executed in higher precision.
*
         RT2 = ( ACMX / RT1 )*ACMN - ( B / RT1 )*B
      ELSE
*
*        Includes case RT1 = RT2 = 0
*
         RT1 = HALF*RT
         RT2 = -HALF*RT
      END IF
      RETURN
*
*     End of DLAE2
*
      END
      SUBROUTINE PDLAEV2( A, B, C, RT1, RT2, CS1, SN1 )
*
*  -- LAPACK auxiliary routine (version 3.0) --
*     Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd.,
*     Courant Institute, Argonne National Lab, and Rice University
*     October 31, 1992
*
*     .. Scalar Arguments ..
      DOUBLE PRECISION   A, B, C, CS1, RT1, RT2, SN1
*     ..
*
*  Purpose
*  =======
*
*  DLAEV2 computes the eigendecomposition of a 2-by-2 symmetric matrix
*     [  A   B  ]
*     [  B   C  ].
*  On return, RT1 is the eigenvalue of larger absolute value, RT2 is the
*  eigenvalue of smaller absolute value, and (CS1,SN1) is the unit right
*  eigenvector for RT1, giving the decomposition
*
*     [ CS1  SN1 ] [  A   B  ] [ CS1 -SN1 ]  =  [ RT1  0  ]
*     [-SN1  CS1 ] [  B   C  ] [ SN1  CS1 ]     [  0  RT2 ].
*
*  Arguments
*  =========
*
*  A       (input) DOUBLE PRECISION
*          The (1,1) element of the 2-by-2 matrix.
*
*  B       (input) DOUBLE PRECISION
*          The (1,2) element and the conjugate of the (2,1) element of
*          the 2-by-2 matrix.
*
*  C       (input) DOUBLE PRECISION
*          The (2,2) element of the 2-by-2 matrix.
*
*  RT1     (output) DOUBLE PRECISION
*          The eigenvalue of larger absolute value.
*
*  RT2     (output) DOUBLE PRECISION
*          The eigenvalue of smaller absolute value.
*
*  CS1     (output) DOUBLE PRECISION
*  SN1     (output) DOUBLE PRECISION
*          The vector (CS1, SN1) is a unit right eigenvector for RT1.
*
*  Further Details
*  ===============
*
*  RT1 is accurate to a few ulps barring over/underflow.
*
*  RT2 may be inaccurate if there is massive cancellation in the
*  determinant A*C-B*B; higher precision or correctly rounded or
*  correctly truncated arithmetic would be needed to compute RT2
*  accurately in all cases.
*
*  CS1 and SN1 are accurate to a few ulps barring over/underflow.
*
*  Overflow is possible only if RT1 is within a factor of 5 of overflow.
*  Underflow is harmless if the input data is 0 or exceeds
*     underflow_threshold / macheps.
*
* =====================================================================
*
*     .. Parameters ..
      DOUBLE PRECISION   ONE
      PARAMETER          ( ONE = 1.0D0 )
      DOUBLE PRECISION   TWO
      PARAMETER          ( TWO = 2.0D0 )
      DOUBLE PRECISION   ZERO
      PARAMETER          ( ZERO = 0.0D0 )
      DOUBLE PRECISION   HALF
      PARAMETER          ( HALF = 0.5D0 )
*     ..
*     .. Local Scalars ..
      INTEGER            SGN1, SGN2
      DOUBLE PRECISION   AB, ACMN, ACMX, ACS, ADF, CS, CT, DF, RT, SM,
     $                   TB, TN
*     ..
*     .. Intrinsic Functions ..
      INTRINSIC          ABS, SQRT
*     ..
*     .. Executable Statements ..
*
*     Compute the eigenvalues
*
      SM = A + C
      DF = A - C
      ADF = ABS( DF )
      TB = B + B
      AB = ABS( TB )
      IF( ABS( A ).GT.ABS( C ) ) THEN
         ACMX = A
         ACMN = C
      ELSE
         ACMX = C
         ACMN = A
      END IF
      IF( ADF.GT.AB ) THEN
         RT = ADF*SQRT( ONE+( AB / ADF )**2 )
      ELSE IF( ADF.LT.AB ) THEN
         RT = AB*SQRT( ONE+( ADF / AB )**2 )
      ELSE
*
*        Includes case AB=ADF=0
*
         RT = AB*SQRT( TWO )
      END IF
      IF( SM.LT.ZERO ) THEN
         RT1 = HALF*( SM-RT )
         SGN1 = -1
*
*        Order of execution important.
*        To get fully accurate smaller eigenvalue,
*        next line needs to be executed in higher precision.
*
         RT2 = ( ACMX / RT1 )*ACMN - ( B / RT1 )*B
      ELSE IF( SM.GT.ZERO ) THEN
         RT1 = HALF*( SM+RT )
         SGN1 = 1
*
*        Order of execution important.
*        To get fully accurate smaller eigenvalue,
*        next line needs to be executed in higher precision.
*
         RT2 = ( ACMX / RT1 )*ACMN - ( B / RT1 )*B
      ELSE
*
*        Includes case RT1 = RT2 = 0
*
         RT1 = HALF*RT
         RT2 = -HALF*RT
         SGN1 = 1
      END IF
*
*     Compute the eigenvector
*
      IF( DF.GE.ZERO ) THEN
         CS = DF + RT
         SGN2 = 1
      ELSE
         CS = DF - RT
         SGN2 = -1
      END IF
      ACS = ABS( CS )
      IF( ACS.GT.AB ) THEN
         CT = -TB / CS
         SN1 = ONE / SQRT( ONE+CT*CT )
         CS1 = CT*SN1
      ELSE
         IF( AB.EQ.ZERO ) THEN
            CS1 = ONE
            SN1 = ZERO
         ELSE
            TN = -CS / TB
            CS1 = ONE / SQRT( ONE+TN*TN )
            SN1 = TN*CS1
         END IF
      END IF
      IF( SGN1.EQ.SGN2 ) THEN
         TN = CS1
         CS1 = -SN1
         SN1 = TN
      END IF
      RETURN
*
*     End of DLAEV2
*
      END
      DOUBLE PRECISION FUNCTION PDLAMCH( CMACH )
*
*  -- LAPACK auxiliary routine (version 3.0) --
*     Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd.,
*     Courant Institute, Argonne National Lab, and Rice University
*     October 31, 1992
*
*     .. Scalar Arguments ..
      CHARACTER          CMACH
*     ..
*
*  Purpose
*  =======
*
*  DLAMCH determines double precision machine parameters.
*
*  Arguments
*  =========
*
*  CMACH   (input) CHARACTER*1
*          Specifies the value to be returned by DLAMCH:
*          = 'E' or 'e',   DLAMCH := eps
*          = 'S' or 's ,   DLAMCH := sfmin
*          = 'B' or 'b',   DLAMCH := base
*          = 'P' or 'p',   DLAMCH := eps*base
*          = 'N' or 'n',   DLAMCH := t
*          = 'R' or 'r',   DLAMCH := rnd
*          = 'M' or 'm',   DLAMCH := emin
*          = 'U' or 'u',   DLAMCH := rmin
*          = 'L' or 'l',   DLAMCH := emax
*          = 'O' or 'o',   DLAMCH := rmax
*
*          where
*
*          eps   = relative machine precision
*          sfmin = safe minimum, such that 1/sfmin does not overflow
*          base  = base of the machine
*          prec  = eps*base
*          t     = number of (base) digits in the mantissa
*          rnd   = 1.0 when rounding occurs in addition, 0.0 otherwise
*          emin  = minimum exponent before (gradual) underflow
*          rmin  = underflow threshold - base**(emin-1)
*          emax  = largest exponent before overflow
*          rmax  = overflow threshold  - (base**emax)*(1-eps)
*
* =====================================================================
*
*     .. Parameters ..
      DOUBLE PRECISION   ONE, ZERO
      PARAMETER          ( ONE = 1.0D+0, ZERO = 0.0D+0 )
*     ..
*     .. Local Scalars ..
      LOGICAL            FIRST, LRND
      INTEGER            BETA, IMAX, IMIN, IT
      DOUBLE PRECISION   BASE, EMAX, EMIN, EPS, PREC, RMACH, RMAX, RMIN,
     $                   RND, SFMIN, SMALL, T
*     ..
*     .. External Functions ..
      LOGICAL            PLSAME
      EXTERNAL           PLSAME
*     ..
*     .. External Subroutines ..
      EXTERNAL           PDLAMC2
*     ..
*     .. Save statement ..
      SAVE               FIRST, EPS, SFMIN, BASE, T, RND, EMIN, RMIN,
     $                   EMAX, RMAX, PREC
*     ..
*     .. Data statements ..
      DATA               FIRST / .TRUE. /
*     ..
*     .. Executable Statements ..
*
      IF( FIRST ) THEN
         FIRST = .FALSE.
         CALL PDLAMC2( BETA, IT, LRND, EPS, IMIN, RMIN, IMAX, RMAX )
         BASE = BETA
         T = IT
         IF( LRND ) THEN
            RND = ONE
            EPS = ( BASE**( 1-IT ) ) / 2
         ELSE
            RND = ZERO
            EPS = BASE**( 1-IT )
         END IF
         PREC = EPS*BASE
         EMIN = IMIN
         EMAX = IMAX
         SFMIN = RMIN
         SMALL = ONE / RMAX
         IF( SMALL.GE.SFMIN ) THEN
*
*           Use SMALL plus a bit, to avoid the possibility of rounding
*           causing overflow when computing  1/sfmin.
*
            SFMIN = SMALL*( ONE+EPS )
         END IF
      END IF
*
      IF( PLSAME( CMACH, 'E' ) ) THEN
         RMACH = EPS
      ELSE IF( PLSAME( CMACH, 'S' ) ) THEN
         RMACH = SFMIN
      ELSE IF( PLSAME( CMACH, 'B' ) ) THEN
         RMACH = BASE
      ELSE IF( PLSAME( CMACH, 'P' ) ) THEN
         RMACH = PREC
      ELSE IF( PLSAME( CMACH, 'N' ) ) THEN
         RMACH = T
      ELSE IF( PLSAME( CMACH, 'R' ) ) THEN
         RMACH = RND
      ELSE IF( PLSAME( CMACH, 'M' ) ) THEN
         RMACH = EMIN
      ELSE IF( PLSAME( CMACH, 'U' ) ) THEN
         RMACH = RMIN
      ELSE IF( PLSAME( CMACH, 'L' ) ) THEN
         RMACH = EMAX
      ELSE IF( PLSAME( CMACH, 'O' ) ) THEN
         RMACH = RMAX
      END IF
*
      PDLAMCH = RMACH
      RETURN
*
*     End of DLAMCH
*
      END
*
************************************************************************
*
      SUBROUTINE PDLAMC1( BETA, T, RND, IEEE1 )
*
*  -- LAPACK auxiliary routine (version 3.0) --
*     Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd.,
*     Courant Institute, Argonne National Lab, and Rice University
*     October 31, 1992
*
*     .. Scalar Arguments ..
      LOGICAL            IEEE1, RND
      INTEGER            BETA, T
*     ..
*
*  Purpose
*  =======
*
*  DLAMC1 determines the machine parameters given by BETA, T, RND, and
*  IEEE1.
*
*  Arguments
*  =========
*
*  BETA    (output) INTEGER
*          The base of the machine.
*
*  T       (output) INTEGER
*          The number of ( BETA ) digits in the mantissa.
*
*  RND     (output) LOGICAL
*          Specifies whether proper rounding  ( RND = .TRUE. )  or
*          chopping  ( RND = .FALSE. )  occurs in addition. This may not
*          be a reliable guide to the way in which the machine performs
*          its arithmetic.
*
*  IEEE1   (output) LOGICAL
*          Specifies whether rounding appears to be done in the IEEE
*          'round to nearest' style.
*
*  Further Details
*  ===============
*
*  The routine is based on the routine  ENVRON  by Malcolm and
*  incorporates suggestions by Gentleman and Marovich. See
*
*     Malcolm M. A. (1972) Algorithms to reveal properties of
*        floating-point arithmetic. Comms. of the ACM, 15, 949-951.
*
*     Gentleman W. M. and Marovich S. B. (1974) More on algorithms
*        that reveal properties of floating point arithmetic units.
*        Comms. of the ACM, 17, 276-277.
*
* =====================================================================
*
*     .. Local Scalars ..
      LOGICAL            FIRST, LIEEE1, LRND
      INTEGER            LBETA, LT
      DOUBLE PRECISION   A, B, C, F, ONE, QTR, SAVEC, T1, T2
*     ..
*     .. External Functions ..
      DOUBLE PRECISION   PDLAMC3
      EXTERNAL           PDLAMC3
*     ..
*     .. Save statement ..
      SAVE               FIRST, LIEEE1, LBETA, LRND, LT
*     ..
*     .. Data statements ..
      DATA               FIRST / .TRUE. /
*     ..
*     .. Executable Statements ..
*
      IF( FIRST ) THEN
         FIRST = .FALSE.
         ONE = 1
*
*        LBETA,  LIEEE1,  LT and  LRND  are the  local values  of  BETA,
*        IEEE1, T and RND.
*
*        Throughout this routine  we use the function  DLAMC3  to ensure
*        that relevant values are  stored and not held in registers,  or
*        are not affected by optimizers.
*
*        Compute  a = 2.0**m  with the  smallest positive integer m such
*        that
*
*           fl( a + 1.0 ) = a.
*
         A = 1
         C = 1
*
*+       WHILE( C.EQ.ONE )LOOP
   10    CONTINUE
         IF( C.EQ.ONE ) THEN
            A = 2*A
            C = PDLAMC3( A, ONE )
            C = PDLAMC3( C, -A )
            GO TO 10
         END IF
*+       END WHILE
*
*        Now compute  b = 2.0**m  with the smallest positive integer m
*        such that
*
*           fl( a + b ) .gt. a.
*
         B = 1
         C = PDLAMC3( A, B )
*
*+       WHILE( C.EQ.A )LOOP
   20    CONTINUE
         IF( C.EQ.A ) THEN
            B = 2*B
            C = PDLAMC3( A, B )
            GO TO 20
         END IF
*+       END WHILE
*
*        Now compute the base.  a and c  are neighbouring floating point
*        numbers  in the  interval  ( beta**t, beta**( t + 1 ) )  and so
*        their difference is beta. Adding 0.25 to c is to ensure that it
*        is truncated to beta and not ( beta - 1 ).
*
         QTR = ONE / 4
         SAVEC = C
         C = PDLAMC3( C, -A )
         LBETA = C + QTR
*
*        Now determine whether rounding or chopping occurs,  by adding a
*        bit  less  than  beta/2  and a  bit  more  than  beta/2  to  a.
*
         B = LBETA
         F = PDLAMC3( B / 2, -B / 100 )
         C = PDLAMC3( F, A )
         IF( C.EQ.A ) THEN
            LRND = .TRUE.
         ELSE
            LRND = .FALSE.
         END IF
         F = PDLAMC3( B / 2, B / 100 )
         C = PDLAMC3( F, A )
         IF( ( LRND ) .AND. ( C.EQ.A ) )
     $      LRND = .FALSE.
*
*        Try and decide whether rounding is done in the  IEEE  'round to
*        nearest' style. B/2 is half a unit in the last place of the two
*        numbers A and SAVEC. Furthermore, A is even, i.e. has last  bit
*        zero, and SAVEC is odd. Thus adding B/2 to A should not  change
*        A, but adding B/2 to SAVEC should change SAVEC.
*
         T1 = PDLAMC3( B / 2, A )
         T2 = PDLAMC3( B / 2, SAVEC )
         LIEEE1 = ( T1.EQ.A ) .AND. ( T2.GT.SAVEC ) .AND. LRND
*
*        Now find  the  mantissa, t.  It should  be the  integer part of
*        log to the base beta of a,  however it is safer to determine  t
*        by powering.  So we find t as the smallest positive integer for
*        which
*
*           fl( beta**t + 1.0 ) = 1.0.
*
         LT = 0
         A = 1
         C = 1
*
*+       WHILE( C.EQ.ONE )LOOP
   30    CONTINUE
         IF( C.EQ.ONE ) THEN
            LT = LT + 1
            A = A*LBETA
            C = PDLAMC3( A, ONE )
            C = PDLAMC3( C, -A )
            GO TO 30
         END IF
*+       END WHILE
*
      END IF
*
      BETA = LBETA
      T = LT
      RND = LRND
      IEEE1 = LIEEE1
      RETURN
*
*     End of DLAMC1
*
      END
*
************************************************************************
*
      SUBROUTINE PDLAMC2( BETA, T, RND, EPS, EMIN, RMIN, EMAX, RMAX )
*
*  -- LAPACK auxiliary routine (version 3.0) --
*     Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd.,
*     Courant Institute, Argonne National Lab, and Rice University
*     October 31, 1992
*
*     .. Scalar Arguments ..
      LOGICAL            RND
      INTEGER            BETA, EMAX, EMIN, T
      DOUBLE PRECISION   EPS, RMAX, RMIN
*     ..
*
*  Purpose
*  =======
*
*  DLAMC2 determines the machine parameters specified in its argument
*  list.
*
*  Arguments
*  =========
*
*  BETA    (output) INTEGER
*          The base of the machine.
*
*  T       (output) INTEGER
*          The number of ( BETA ) digits in the mantissa.
*
*  RND     (output) LOGICAL
*          Specifies whether proper rounding  ( RND = .TRUE. )  or
*          chopping  ( RND = .FALSE. )  occurs in addition. This may not
*          be a reliable guide to the way in which the machine performs
*          its arithmetic.
*
*  EPS     (output) DOUBLE PRECISION
*          The smallest positive number such that
*
*             fl( 1.0 - EPS ) .LT. 1.0,
*
*          where fl denotes the computed value.
*
*  EMIN    (output) INTEGER
*          The minimum exponent before (gradual) underflow occurs.
*
*  RMIN    (output) DOUBLE PRECISION
*          The smallest normalized number for the machine, given by
*          BASE**( EMIN - 1 ), where  BASE  is the floating point value
*          of BETA.
*
*  EMAX    (output) INTEGER
*          The maximum exponent before overflow occurs.
*
*  RMAX    (output) DOUBLE PRECISION
*          The largest positive number for the machine, given by
*          BASE**EMAX * ( 1 - EPS ), where  BASE  is the floating point
*          value of BETA.
*
*  Further Details
*  ===============
*
*  The computation of  EPS  is based on a routine PARANOIA by
*  W. Kahan of the University of California at Berkeley.
*
* =====================================================================
*
*     .. Local Scalars ..
      LOGICAL            FIRST, IEEE, IWARN, LIEEE1, LRND
      INTEGER            GNMIN, GPMIN, I, LBETA, LEMAX, LEMIN, LT,
     $                   NGNMIN, NGPMIN
      DOUBLE PRECISION   A, B, C, HALF, LEPS, LRMAX, LRMIN, ONE, RBASE,
     $                   SIXTH, SMALL, THIRD, TWO, ZERO
*     ..
*     .. External Functions ..
      DOUBLE PRECISION   PDLAMC3
      EXTERNAL           PDLAMC3
*     ..
*     .. External Subroutines ..
      EXTERNAL           PDLAMC1, PDLAMC4, PDLAMC5
*     ..
*     .. Intrinsic Functions ..
      INTRINSIC          ABS, MAX, MIN
*     ..
*     .. Save statement ..
      SAVE               FIRST, IWARN, LBETA, LEMAX, LEMIN, LEPS, LRMAX,
     $                   LRMIN, LT
*     ..
*     .. Data statements ..
      DATA               FIRST / .TRUE. / , IWARN / .FALSE. /
*     ..
*     .. Executable Statements ..
*
      IF( FIRST ) THEN
         FIRST = .FALSE.
         ZERO = 0
         ONE = 1
         TWO = 2
*
*        LBETA, LT, LRND, LEPS, LEMIN and LRMIN  are the local values of
*        BETA, T, RND, EPS, EMIN and RMIN.
*
*        Throughout this routine  we use the function  DLAMC3  to ensure
*        that relevant values are stored  and not held in registers,  or
*        are not affected by optimizers.
*
*        DLAMC1 returns the parameters  LBETA, LT, LRND and LIEEE1.
*
         CALL PDLAMC1( LBETA, LT, LRND, LIEEE1 )
*
*        Start to find EPS.
*
         B = LBETA
         A = B**( -LT )
         LEPS = A
*
*        Try some tricks to see whether or not this is the correct  EPS.
*
         B = TWO / 3
         HALF = ONE / 2
         SIXTH = PDLAMC3( B, -HALF )
         THIRD = PDLAMC3( SIXTH, SIXTH )
         B = PDLAMC3( THIRD, -HALF )
         B = PDLAMC3( B, SIXTH )
         B = ABS( B )
         IF( B.LT.LEPS )
     $      B = LEPS
*
         LEPS = 1
*
*+       WHILE( ( LEPS.GT.B ).AND.( B.GT.ZERO ) )LOOP
   10    CONTINUE
         IF( ( LEPS.GT.B ) .AND. ( B.GT.ZERO ) ) THEN
            LEPS = B
            C = PDLAMC3( HALF*LEPS, ( TWO**5 )*( LEPS**2 ) )
            C = PDLAMC3( HALF, -C )
            B = PDLAMC3( HALF, C )
            C = PDLAMC3( HALF, -B )
            B = PDLAMC3( HALF, C )
            GO TO 10
         END IF
*+       END WHILE
*
         IF( A.LT.LEPS )
     $      LEPS = A
*
*        Computation of EPS complete.
*
*        Now find  EMIN.  Let A = + or - 1, and + or - (1 + BASE**(-3)).
*        Keep dividing  A by BETA until (gradual) underflow occurs. This
*        is detected when we cannot recover the previous A.
*
         RBASE = ONE / LBETA
         SMALL = ONE
         DO 20 I = 1, 3
            SMALL = PDLAMC3( SMALL*RBASE, ZERO )
   20    CONTINUE
         A = PDLAMC3( ONE, SMALL )
         CALL PDLAMC4( NGPMIN, ONE, LBETA )
         CALL PDLAMC4( NGNMIN, -ONE, LBETA )
         CALL PDLAMC4( GPMIN, A, LBETA )
         CALL PDLAMC4( GNMIN, -A, LBETA )
         IEEE = .FALSE.
*
         IF( ( NGPMIN.EQ.NGNMIN ) .AND. ( GPMIN.EQ.GNMIN ) ) THEN
            IF( NGPMIN.EQ.GPMIN ) THEN
               LEMIN = NGPMIN
*            ( Non twos-complement machines, no gradual underflow;
*              e.g.,  VAX )
            ELSE IF( ( GPMIN-NGPMIN ).EQ.3 ) THEN
               LEMIN = NGPMIN - 1 + LT
               IEEE = .TRUE.
*            ( Non twos-complement machines, with gradual underflow;
*              e.g., IEEE standard followers )
            ELSE
               LEMIN = MIN( NGPMIN, GPMIN )
*            ( A guess; no known machine )
               IWARN = .TRUE.
            END IF
*
         ELSE IF( ( NGPMIN.EQ.GPMIN ) .AND. ( NGNMIN.EQ.GNMIN ) ) THEN
            IF( ABS( NGPMIN-NGNMIN ).EQ.1 ) THEN
               LEMIN = MAX( NGPMIN, NGNMIN )
*            ( Twos-complement machines, no gradual underflow;
*              e.g., CYBER 205 )
            ELSE
               LEMIN = MIN( NGPMIN, NGNMIN )
*            ( A guess; no known machine )
               IWARN = .TRUE.
            END IF
*
         ELSE IF( ( ABS( NGPMIN-NGNMIN ).EQ.1 ) .AND.
     $            ( GPMIN.EQ.GNMIN ) ) THEN
            IF( ( GPMIN-MIN( NGPMIN, NGNMIN ) ).EQ.3 ) THEN
               LEMIN = MAX( NGPMIN, NGNMIN ) - 1 + LT
*            ( Twos-complement machines with gradual underflow;
*              no known machine )
            ELSE
               LEMIN = MIN( NGPMIN, NGNMIN )
*            ( A guess; no known machine )
               IWARN = .TRUE.
            END IF
*
         ELSE
            LEMIN = MIN( NGPMIN, NGNMIN, GPMIN, GNMIN )
*         ( A guess; no known machine )
            IWARN = .TRUE.
         END IF
***
* Comment out this if block if EMIN is ok
         IF( IWARN ) THEN
            FIRST = .TRUE.
            WRITE( 6, FMT = 9999 )LEMIN
         END IF
***
*
*        Assume IEEE arithmetic if we found denormalised  numbers above,
*        or if arithmetic seems to round in the  IEEE style,  determined
*        in routine DLAMC1. A true IEEE machine should have both  things
*        true; however, faulty machines may have one or the other.
*
         IEEE = IEEE .OR. LIEEE1
*
*        Compute  RMIN by successive division by  BETA. We could compute
*        RMIN as BASE**( EMIN - 1 ),  but some machines underflow during
*        this computation.
*
         LRMIN = 1
         DO 30 I = 1, 1 - LEMIN
            LRMIN = PDLAMC3( LRMIN*RBASE, ZERO )
   30    CONTINUE
*
*        Finally, call DLAMC5 to compute EMAX and RMAX.
*
         CALL PDLAMC5( LBETA, LT, LEMIN, IEEE, LEMAX, LRMAX )
      END IF
*
      BETA = LBETA
      T = LT
      RND = LRND
      EPS = LEPS
      EMIN = LEMIN
      RMIN = LRMIN
      EMAX = LEMAX
      RMAX = LRMAX
*
      RETURN
*
 9999 FORMAT( / / ' WARNING. The value EMIN may be incorrect:-',
     $      '  EMIN = ', I8, /
     $      ' If, after inspection, the value EMIN looks',
     $      ' acceptable please comment out ',
     $      / ' the IF block as marked within the code of routine',
     $      ' DLAMC2,', / ' otherwise supply EMIN explicitly.', / )
*
*     End of DLAMC2
*
      END
*
************************************************************************
*
      DOUBLE PRECISION FUNCTION PDLAMC3( A, B )
*
*  -- LAPACK auxiliary routine (version 3.0) --
*     Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd.,
*     Courant Institute, Argonne National Lab, and Rice University
*     October 31, 1992
*
*     .. Scalar Arguments ..
      DOUBLE PRECISION   A, B
*     ..
*
*  Purpose
*  =======
*
*  DLAMC3  is intended to force  A  and  B  to be stored prior to doing
*  the addition of  A  and  B ,  for use in situations where optimizers
*  might hold one of these in a register.
*
*  Arguments
*  =========
*
*  A, B    (input) DOUBLE PRECISION
*          The values A and B.
*
* =====================================================================
*
*     .. Executable Statements ..
*
      PDLAMC3 = A + B
*
      RETURN
*
*     End of DLAMC3
*
      END
*
************************************************************************
*
      SUBROUTINE PDLAMC4( EMIN, START, BASE )
*
*  -- LAPACK auxiliary routine (version 3.0) --
*     Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd.,
*     Courant Institute, Argonne National Lab, and Rice University
*     October 31, 1992
*
*     .. Scalar Arguments ..
      INTEGER            BASE, EMIN
      DOUBLE PRECISION   START
*     ..
*
*  Purpose
*  =======
*
*  DLAMC4 is a service routine for DLAMC2.
*
*  Arguments
*  =========
*
*  EMIN    (output) EMIN
*          The minimum exponent before (gradual) underflow, computed by
*          setting A = START and dividing by BASE until the previous A
*          can not be recovered.
*
*  START   (input) DOUBLE PRECISION
*          The starting point for determining EMIN.
*
*  BASE    (input) INTEGER
*          The base of the machine.
*
* =====================================================================
*
*     .. Local Scalars ..
      INTEGER            I
      DOUBLE PRECISION   A, B1, B2, C1, C2, D1, D2, ONE, RBASE, ZERO
*     ..
*     .. External Functions ..
      DOUBLE PRECISION   PDLAMC3
      EXTERNAL           PDLAMC3
*     ..
*     .. Executable Statements ..
*
      A = START
      ONE = 1
      RBASE = ONE / BASE
      ZERO = 0
      EMIN = 1
      B1 = PDLAMC3( A*RBASE, ZERO )
      C1 = A
      C2 = A
      D1 = A
      D2 = A
*+    WHILE( ( C1.EQ.A ).AND.( C2.EQ.A ).AND.
*    $       ( D1.EQ.A ).AND.( D2.EQ.A )      )LOOP
   10 CONTINUE
      IF( ( C1.EQ.A ) .AND. ( C2.EQ.A ) .AND. ( D1.EQ.A ) .AND.
     $    ( D2.EQ.A ) ) THEN
         EMIN = EMIN - 1
         A = B1
         B1 = PDLAMC3( A / BASE, ZERO )
         C1 = PDLAMC3( B1*BASE, ZERO )
         D1 = ZERO
         DO 20 I = 1, BASE
            D1 = D1 + B1
   20    CONTINUE
         B2 = PDLAMC3( A*RBASE, ZERO )
         C2 = PDLAMC3( B2 / RBASE, ZERO )
         D2 = ZERO
         DO 30 I = 1, BASE
            D2 = D2 + B2
   30    CONTINUE
         GO TO 10
      END IF
*+    END WHILE
*
      RETURN
*
*     End of DLAMC4
*
      END
*
************************************************************************
*
      SUBROUTINE PDLAMC5( BETA, P, EMIN, IEEE, EMAX, RMAX )
*
*  -- LAPACK auxiliary routine (version 3.0) --
*     Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd.,
*     Courant Institute, Argonne National Lab, and Rice University
*     October 31, 1992
*
*     .. Scalar Arguments ..
      LOGICAL            IEEE
      INTEGER            BETA, EMAX, EMIN, P
      DOUBLE PRECISION   RMAX
*     ..
*
*  Purpose
*  =======
*
*  DLAMC5 attempts to compute RMAX, the largest machine floating-point
*  number, without overflow.  It assumes that EMAX + abs(EMIN) sum
*  approximately to a power of 2.  It will fail on machines where this
*  assumption does not hold, for example, the Cyber 205 (EMIN = -28625,
*  EMAX = 28718).  It will also fail if the value supplied for EMIN is
*  too large (i.e. too close to zero), probably with overflow.
*
*  Arguments
*  =========
*
*  BETA    (input) INTEGER
*          The base of floating-point arithmetic.
*
*  P       (input) INTEGER
*          The number of base BETA digits in the mantissa of a
*          floating-point value.
*
*  EMIN    (input) INTEGER
*          The minimum exponent before (gradual) underflow.
*
*  IEEE    (input) LOGICAL
*          A logical flag specifying whether or not the arithmetic
*          system is thought to comply with the IEEE standard.
*
*  EMAX    (output) INTEGER
*          The largest exponent before overflow
*
*  RMAX    (output) DOUBLE PRECISION
*          The largest machine floating-point number.
*
* =====================================================================
*
*     .. Parameters ..
      DOUBLE PRECISION   ZERO, ONE
      PARAMETER          ( ZERO = 0.0D0, ONE = 1.0D0 )
*     ..
*     .. Local Scalars ..
      INTEGER            EXBITS, EXPSUM, I, LEXP, NBITS, TRY, UEXP
      DOUBLE PRECISION   OLDY, RECBAS, Y, Z
*     ..
*     .. External Functions ..
      DOUBLE PRECISION   PDLAMC3
      EXTERNAL           PDLAMC3
*     ..
*     .. Intrinsic Functions ..
      INTRINSIC          MOD
*     ..
*     .. Executable Statements ..
*
*     First compute LEXP and UEXP, two powers of 2 that bound
*     abs(EMIN). We then assume that EMAX + abs(EMIN) will sum
*     approximately to the bound that is closest to abs(EMIN).
*     (EMAX is the exponent of the required number RMAX).
*
      LEXP = 1
      EXBITS = 1
   10 CONTINUE
      TRY = LEXP*2
      IF( TRY.LE.( -EMIN ) ) THEN
         LEXP = TRY
         EXBITS = EXBITS + 1
         GO TO 10
      END IF
      IF( LEXP.EQ.-EMIN ) THEN
         UEXP = LEXP
      ELSE
         UEXP = TRY
         EXBITS = EXBITS + 1
      END IF
*
*     Now -LEXP is less than or equal to EMIN, and -UEXP is greater
*     than or equal to EMIN. EXBITS is the number of bits needed to
*     store the exponent.
*
      IF( ( UEXP+EMIN ).GT.( -LEXP-EMIN ) ) THEN
         EXPSUM = 2*LEXP
      ELSE
         EXPSUM = 2*UEXP
      END IF
*
*     EXPSUM is the exponent range, approximately equal to
*     EMAX - EMIN + 1 .
*
      EMAX = EXPSUM + EMIN - 1
      NBITS = 1 + EXBITS + P
*
*     NBITS is the total number of bits needed to store a
*     floating-point number.
*
      IF( ( MOD( NBITS, 2 ).EQ.1 ) .AND. ( BETA.EQ.2 ) ) THEN
*
*        Either there are an odd number of bits used to store a
*        floating-point number, which is unlikely, or some bits are
*        not used in the representation of numbers, which is possible,
*        (e.g. Cray machines) or the mantissa has an implicit bit,
*        (e.g. IEEE machines, Dec Vax machines), which is perhaps the
*        most likely. We have to assume the last alternative.
*        If this is true, then we need to reduce EMAX by one because
*        there must be some way of representing zero in an implicit-bit
*        system. On machines like Cray, we are reducing EMAX by one
*        unnecessarily.
*
         EMAX = EMAX - 1
      END IF
*
      IF( IEEE ) THEN
*
*        Assume we are on an IEEE machine which reserves one exponent
*        for infinity and NaN.
*
         EMAX = EMAX - 1
      END IF
*
*     Now create RMAX, the largest machine number, which should
*     be equal to (1.0 - BETA**(-P)) * BETA**EMAX .
*
*     First compute 1.0 - BETA**(-P), being careful that the
*     result is less than 1.0 .
*
      RECBAS = ONE / BETA
      Z = BETA - ONE
      Y = ZERO
      DO 20 I = 1, P
         Z = Z*RECBAS
         IF( Y.LT.ONE )
     $      OLDY = Y
         Y = PDLAMC3( Y, Z )
   20 CONTINUE
      IF( Y.GE.ONE )
     $   Y = OLDY
*
*     Now multiply by BETA**EMAX to get RMAX.
*
      DO 30 I = 1, EMAX
         Y = PDLAMC3( Y*BETA, ZERO )
   30 CONTINUE
*
      RMAX = Y
      RETURN
*
*     End of DLAMC5
*
      END
      DOUBLE PRECISION FUNCTION PDLANST( NORM, N, D, E )
*
*  -- LAPACK auxiliary routine (version 3.0) --
*     Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd.,
*     Courant Institute, Argonne National Lab, and Rice University
*     February 29, 1992
*
*     .. Scalar Arguments ..
      CHARACTER          NORM
      INTEGER            N
*     ..
*     .. Array Arguments ..
      DOUBLE PRECISION   D( * ), E( * )
*     ..
*
*  Purpose
*  =======
*
*  DLANST  returns the value of the one norm,  or the Frobenius norm, or
*  the  infinity norm,  or the  element of  largest absolute value  of a
*  real symmetric tridiagonal matrix A.
*
*  Description
*  ===========
*
*  DLANST returns the value
*
*     DLANST = ( max(abs(A(i,j))), NORM = 'M' or 'm'
*              (
*              ( norm1(A),         NORM = '1', 'O' or 'o'
*              (
*              ( normI(A),         NORM = 'I' or 'i'
*              (
*              ( normF(A),         NORM = 'F', 'f', 'E' or 'e'
*
*  where  norm1  denotes the  one norm of a matrix (maximum column sum),
*  normI  denotes the  infinity norm  of a matrix  (maximum row sum) and
*  normF  denotes the  Frobenius norm of a matrix (square root of sum of
*  squares).  Note that  max(abs(A(i,j)))  is not a  matrix norm.
*
*  Arguments
*  =========
*
*  NORM    (input) CHARACTER*1
*          Specifies the value to be returned in DLANST as described
*          above.
*
*  N       (input) INTEGER
*          The order of the matrix A.  N >= 0.  When N = 0, DLANST is
*          set to zero.
*
*  D       (input) DOUBLE PRECISION array, dimension (N)
*          The diagonal elements of A.
*
*  E       (input) DOUBLE PRECISION array, dimension (N-1)
*          The (n-1) sub-diagonal or super-diagonal elements of A.
*
*  =====================================================================
*
*     .. Parameters ..
      DOUBLE PRECISION   ONE, ZERO
      PARAMETER          ( ONE = 1.0D+0, ZERO = 0.0D+0 )
*     ..
*     .. Local Scalars ..
      INTEGER            I
      DOUBLE PRECISION   ANORM, SCALE, SUM
*     ..
*     .. External Functions ..
      LOGICAL            PLSAME
      EXTERNAL           PLSAME
*     ..
*     .. External Subroutines ..
      EXTERNAL           PDLASSQ
*     ..
*     .. Intrinsic Functions ..
      INTRINSIC          ABS, MAX, SQRT
*     ..
*     .. Executable Statements ..
*
      IF( N.LE.0 ) THEN
         ANORM = ZERO
      ELSE IF( PLSAME( NORM, 'M' ) ) THEN
*
*        Find max(abs(A(i,j))).
*
         ANORM = ABS( D( N ) )
         DO 10 I = 1, N - 1
            ANORM = MAX( ANORM, ABS( D( I ) ) )
            ANORM = MAX( ANORM, ABS( E( I ) ) )
   10    CONTINUE
      ELSE IF( PLSAME( NORM, 'O' ) .OR. NORM.EQ.'1' .OR.
     $         PLSAME( NORM, 'I' ) ) THEN
*
*        Find norm1(A).
*
         IF( N.EQ.1 ) THEN
            ANORM = ABS( D( 1 ) )
         ELSE
            ANORM = MAX( ABS( D( 1 ) )+ABS( E( 1 ) ),
     $              ABS( E( N-1 ) )+ABS( D( N ) ) )
            DO 20 I = 2, N - 1
               ANORM = MAX( ANORM, ABS( D( I ) )+ABS( E( I ) )+
     $                 ABS( E( I-1 ) ) )
   20       CONTINUE
         END IF
      ELSE IF( ( PLSAME( NORM, 'F' ) ) .OR. ( PLSAME( NORM, 'E'))) THEN
*
*        Find normF(A).
*
         SCALE = ZERO
         SUM = ONE
         IF( N.GT.1 ) THEN
            CALL PDLASSQ( N-1, E, 1, SCALE, SUM )
            SUM = 2*SUM
         END IF
         CALL PDLASSQ( N, D, 1, SCALE, SUM )
         ANORM = SCALE*SQRT( SUM )
      END IF
*
      PDLANST = ANORM
      RETURN
*
*     End of DLANST
*
      END
      DOUBLE PRECISION FUNCTION PDLAPY2( X, Y )
*
*  -- LAPACK auxiliary routine (version 3.0) --
*     Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd.,
*     Courant Institute, Argonne National Lab, and Rice University
*     October 31, 1992
*
*     .. Scalar Arguments ..
      DOUBLE PRECISION   X, Y
*     ..
*
*  Purpose
*  =======
*
*  DLAPY2 returns sqrt(x**2+y**2), taking care not to cause unnecessary
*  overflow.
*
*  Arguments
*  =========
*
*  X       (input) DOUBLE PRECISION
*  Y       (input) DOUBLE PRECISION
*          X and Y specify the values x and y.
*
*  =====================================================================
*
*     .. Parameters ..
      DOUBLE PRECISION   ZERO
      PARAMETER          ( ZERO = 0.0D0 )
      DOUBLE PRECISION   ONE
      PARAMETER          ( ONE = 1.0D0 )
*     ..
*     .. Local Scalars ..
      DOUBLE PRECISION   W, XABS, YABS, Z
*     ..
*     .. Intrinsic Functions ..
      INTRINSIC          ABS, MAX, MIN, SQRT
*     ..
*     .. Executable Statements ..
*
      XABS = ABS( X )
      YABS = ABS( Y )
      W = MAX( XABS, YABS )
      Z = MIN( XABS, YABS )
      IF( Z.EQ.ZERO ) THEN
         PDLAPY2 = W
      ELSE
         PDLAPY2 = W*SQRT( ONE+( Z / W )**2 )
      END IF
      RETURN
*
*     End of DLAPY2
*
      END
      SUBROUTINE PDLARTG( F, G, CS, SN, R )
*
*  -- LAPACK auxiliary routine (version 3.0) --
*     Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd.,
*     Courant Institute, Argonne National Lab, and Rice University
*     September 30, 1994
*
*     .. Scalar Arguments ..
      DOUBLE PRECISION   CS, F, G, R, SN
*     ..
*
*  Purpose
*  =======
*
*  DLARTG generate a plane rotation so that
*
*     [  CS  SN  ]  .  [ F ]  =  [ R ]   where CS**2 + SN**2 = 1.
*     [ -SN  CS  ]     [ G ]     [ 0 ]
*
*  This is a slower, more accurate version of the BLAS1 routine DROTG,
*  with the following other differences:
*     F and G are unchanged on return.
*     If G=0, then CS=1 and SN=0.
*     If F=0 and (G .ne. 0), then CS=0 and SN=1 without doing any
*        floating point operations (saves work in DBDSQR when
*        there are zeros on the diagonal).
*
*  If F exceeds G in magnitude, CS will be positive.
*
*  Arguments
*  =========
*
*  F       (input) DOUBLE PRECISION
*          The first component of vector to be rotated.
*
*  G       (input) DOUBLE PRECISION
*          The second component of vector to be rotated.
*
*  CS      (output) DOUBLE PRECISION
*          The cosine of the rotation.
*
*  SN      (output) DOUBLE PRECISION
*          The sine of the rotation.
*
*  R       (output) DOUBLE PRECISION
*          The nonzero component of the rotated vector.
*
*  =====================================================================
*
*     .. Parameters ..
      DOUBLE PRECISION   ZERO
      PARAMETER          ( ZERO = 0.0D0 )
      DOUBLE PRECISION   ONE
      PARAMETER          ( ONE = 1.0D0 )
      DOUBLE PRECISION   TWO
      PARAMETER          ( TWO = 2.0D0 )
*     ..
*     .. Local Scalars ..
      LOGICAL            FIRST
      INTEGER            COUNT, I
      DOUBLE PRECISION   EPS, F1, G1, SAFMIN, SAFMN2, SAFMX2, SCALE
*     ..
*     .. External Functions ..
      DOUBLE PRECISION   PDLAMCH
      EXTERNAL           PDLAMCH
*     ..
*     .. Intrinsic Functions ..
      INTRINSIC          ABS, INT, LOG, MAX, SQRT
*     ..
*     .. Save statement ..
      SAVE               FIRST, SAFMX2, SAFMIN, SAFMN2
*     ..
*     .. Data statements ..
      DATA               FIRST / .TRUE. /
*     ..
*     .. Executable Statements ..
*
      IF( FIRST ) THEN
         FIRST = .FALSE.
         SAFMIN = PDLAMCH( 'S' )
         EPS = PDLAMCH( 'E' )
         SAFMN2 = PDLAMCH( 'B' )**INT( LOG( SAFMIN / EPS ) /
     $            LOG( PDLAMCH( 'B' ) ) / TWO )
         SAFMX2 = ONE / SAFMN2
      END IF
      IF( G.EQ.ZERO ) THEN
         CS = ONE
         SN = ZERO
         R = F
      ELSE IF( F.EQ.ZERO ) THEN
         CS = ZERO
         SN = ONE
         R = G
      ELSE
         F1 = F
         G1 = G
         SCALE = MAX( ABS( F1 ), ABS( G1 ) )
         IF( SCALE.GE.SAFMX2 ) THEN
            COUNT = 0
   10       CONTINUE
            COUNT = COUNT + 1
            F1 = F1*SAFMN2
            G1 = G1*SAFMN2
            SCALE = MAX( ABS( F1 ), ABS( G1 ) )
            IF( SCALE.GE.SAFMX2 )
     $         GO TO 10
            R = SQRT( F1**2+G1**2 )
            CS = F1 / R
            SN = G1 / R
            DO 20 I = 1, COUNT
               R = R*SAFMX2
   20       CONTINUE
         ELSE IF( SCALE.LE.SAFMN2 ) THEN
            COUNT = 0
   30       CONTINUE
            COUNT = COUNT + 1
            F1 = F1*SAFMX2
            G1 = G1*SAFMX2
            SCALE = MAX( ABS( F1 ), ABS( G1 ) )
            IF( SCALE.LE.SAFMN2 )
     $         GO TO 30
            R = SQRT( F1**2+G1**2 )
            CS = F1 / R
            SN = G1 / R
            DO 40 I = 1, COUNT
               R = R*SAFMN2
   40       CONTINUE
         ELSE
            R = SQRT( F1**2+G1**2 )
            CS = F1 / R
            SN = G1 / R
         END IF
         IF( ABS( F ).GT.ABS( G ) .AND. CS.LT.ZERO ) THEN
            CS = -CS
            SN = -SN
            R = -R
         END IF
      END IF
      RETURN
*
*     End of DLARTG
*
      END
      SUBROUTINE PDLASCL( TYPE, KL, KU, CFROM, CTO, M, N, A, LDA, INFO )
*
*  -- LAPACK auxiliary routine (version 3.0) --
*     Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd.,
*     Courant Institute, Argonne National Lab, and Rice University
*     February 29, 1992
*
*     .. Scalar Arguments ..
      CHARACTER          TYPE
      INTEGER            INFO, KL, KU, LDA, M, N
      DOUBLE PRECISION   CFROM, CTO
*     ..
*     .. Array Arguments ..
      DOUBLE PRECISION   A( LDA, * )
*     ..
*
*  Purpose
*  =======
*
*  DLASCL multiplies the M by N real matrix A by the real scalar
*  CTO/CFROM.  This is done without over/underflow as long as the final
*  result CTO*A(I,J)/CFROM does not over/underflow. TYPE specifies that
*  A may be full, upper triangular, lower triangular, upper Hessenberg,
*  or banded.
*
*  Arguments
*  =========
*
*  TYPE    (input) CHARACTER*1
*          TYPE indices the storage type of the input matrix.
*          = 'G':  A is a full matrix.
*          = 'L':  A is a lower triangular matrix.
*          = 'U':  A is an upper triangular matrix.
*          = 'H':  A is an upper Hessenberg matrix.
*          = 'B':  A is a symmetric band matrix with lower bandwidth KL
*                  and upper bandwidth KU and with the only the lower
*                  half stored.
*          = 'Q':  A is a symmetric band matrix with lower bandwidth KL
*                  and upper bandwidth KU and with the only the upper
*                  half stored.
*          = 'Z':  A is a band matrix with lower bandwidth KL and upper
*                  bandwidth KU.
*
*  KL      (input) INTEGER
*          The lower bandwidth of A.  Referenced only if TYPE = 'B',
*          'Q' or 'Z'.
*
*  KU      (input) INTEGER
*          The upper bandwidth of A.  Referenced only if TYPE = 'B',
*          'Q' or 'Z'.
*
*  CFROM   (input) DOUBLE PRECISION
*  CTO     (input) DOUBLE PRECISION
*          The matrix A is multiplied by CTO/CFROM. A(I,J) is computed
*          without over/underflow if the final result CTO*A(I,J)/CFROM
*          can be represented without over/underflow.  CFROM must be
*          nonzero.
*
*  M       (input) INTEGER
*          The number of rows of the matrix A.  M >= 0.
*
*  N       (input) INTEGER
*          The number of columns of the matrix A.  N >= 0.
*
*  A       (input/output) DOUBLE PRECISION array, dimension (LDA,M)
*          The matrix to be multiplied by CTO/CFROM.  See TYPE for the
*          storage type.
*
*  LDA     (input) INTEGER
*          The leading dimension of the array A.  LDA >= max(1,M).
*
*  INFO    (output) INTEGER
*          0  - successful exit
*          <0 - if INFO = -i, the i-th argument had an illegal value.
*
*  =====================================================================
*
*     .. Parameters ..
      DOUBLE PRECISION   ZERO, ONE
      PARAMETER          ( ZERO = 0.0D0, ONE = 1.0D0 )
*     ..
*     .. Local Scalars ..
      LOGICAL            DONE
      INTEGER            I, ITYPE, J, K1, K2, K3, K4
      DOUBLE PRECISION   BIGNUM, CFROM1, CFROMC, CTO1, CTOC, MUL, SMLNUM
*     ..
*     .. External Functions ..
      LOGICAL            PLSAME
      DOUBLE PRECISION   PDLAMCH
      EXTERNAL           PLSAME, PDLAMCH
*     ..
*     .. Intrinsic Functions ..
      INTRINSIC          ABS, MAX, MIN
*     ..
*     .. External Subroutines ..
      EXTERNAL           PXERBLA
*     ..
*     .. Executable Statements ..
*
*     Test the input arguments
*
      INFO = 0
*
      IF( PLSAME( TYPE, 'G' ) ) THEN
         ITYPE = 0
      ELSE IF( PLSAME( TYPE, 'L' ) ) THEN
         ITYPE = 1
      ELSE IF( PLSAME( TYPE, 'U' ) ) THEN
         ITYPE = 2
      ELSE IF( PLSAME( TYPE, 'H' ) ) THEN
         ITYPE = 3
      ELSE IF( PLSAME( TYPE, 'B' ) ) THEN
         ITYPE = 4
      ELSE IF( PLSAME( TYPE, 'Q' ) ) THEN
         ITYPE = 5
      ELSE IF( PLSAME( TYPE, 'Z' ) ) THEN
         ITYPE = 6
      ELSE
         ITYPE = -1
      END IF
*
      IF( ITYPE.EQ.-1 ) THEN
         INFO = -1
      ELSE IF( CFROM.EQ.ZERO ) THEN
         INFO = -4
      ELSE IF( M.LT.0 ) THEN
         INFO = -6
      ELSE IF( N.LT.0 .OR. ( ITYPE.EQ.4 .AND. N.NE.M ) .OR.
     $         ( ITYPE.EQ.5 .AND. N.NE.M ) ) THEN
         INFO = -7
      ELSE IF( ITYPE.LE.3 .AND. LDA.LT.MAX( 1, M ) ) THEN
         INFO = -9
      ELSE IF( ITYPE.GE.4 ) THEN
         IF( KL.LT.0 .OR. KL.GT.MAX( M-1, 0 ) ) THEN
            INFO = -2
         ELSE IF( KU.LT.0 .OR. KU.GT.MAX( N-1, 0 ) .OR.
     $            ( ( ITYPE.EQ.4 .OR. ITYPE.EQ.5 ) .AND. KL.NE.KU ) )
     $             THEN
            INFO = -3
         ELSE IF( ( ITYPE.EQ.4 .AND. LDA.LT.KL+1 ) .OR.
     $            ( ITYPE.EQ.5 .AND. LDA.LT.KU+1 ) .OR.
     $            ( ITYPE.EQ.6 .AND. LDA.LT.2*KL+KU+1 ) ) THEN
            INFO = -9
         END IF
      END IF
*
      IF( INFO.NE.0 ) THEN
         CALL PXERBLA( 'PDLASCL', -INFO )
         RETURN
      END IF
*
*     Quick return if possible
*
      IF( N.EQ.0 .OR. M.EQ.0 )
     $   RETURN
*
*     Get machine parameters
*
      SMLNUM = PDLAMCH( 'S' )
      BIGNUM = ONE / SMLNUM
*
      CFROMC = CFROM
      CTOC = CTO
*
   10 CONTINUE
      CFROM1 = CFROMC*SMLNUM
      CTO1 = CTOC / BIGNUM
      IF( ABS( CFROM1 ).GT.ABS( CTOC ) .AND. CTOC.NE.ZERO ) THEN
         MUL = SMLNUM
         DONE = .FALSE.
         CFROMC = CFROM1
      ELSE IF( ABS( CTO1 ).GT.ABS( CFROMC ) ) THEN
         MUL = BIGNUM
         DONE = .FALSE.
         CTOC = CTO1
      ELSE
         MUL = CTOC / CFROMC
         DONE = .TRUE.
      END IF
*
      IF( ITYPE.EQ.0 ) THEN
*
*        Full matrix
*
         DO 30 J = 1, N
            DO 20 I = 1, M
               A( I, J ) = A( I, J )*MUL
   20       CONTINUE
   30    CONTINUE
*
      ELSE IF( ITYPE.EQ.1 ) THEN
*
*        Lower triangular matrix
*
         DO 50 J = 1, N
            DO 40 I = J, M
               A( I, J ) = A( I, J )*MUL
   40       CONTINUE
   50    CONTINUE
*
      ELSE IF( ITYPE.EQ.2 ) THEN
*
*        Upper triangular matrix
*
         DO 70 J = 1, N
            DO 60 I = 1, MIN( J, M )
               A( I, J ) = A( I, J )*MUL
   60       CONTINUE
   70    CONTINUE
*
      ELSE IF( ITYPE.EQ.3 ) THEN
*
*        Upper Hessenberg matrix
*
         DO 90 J = 1, N
            DO 80 I = 1, MIN( J+1, M )
               A( I, J ) = A( I, J )*MUL
   80       CONTINUE
   90    CONTINUE
*
      ELSE IF( ITYPE.EQ.4 ) THEN
*
*        Lower half of a symmetric band matrix
*
         K3 = KL + 1
         K4 = N + 1
         DO 110 J = 1, N
            DO 100 I = 1, MIN( K3, K4-J )
               A( I, J ) = A( I, J )*MUL
  100       CONTINUE
  110    CONTINUE
*
      ELSE IF( ITYPE.EQ.5 ) THEN
*
*        Upper half of a symmetric band matrix
*
         K1 = KU + 2
         K3 = KU + 1
         DO 130 J = 1, N
            DO 120 I = MAX( K1-J, 1 ), K3
               A( I, J ) = A( I, J )*MUL
  120       CONTINUE
  130    CONTINUE
*
      ELSE IF( ITYPE.EQ.6 ) THEN
*
*        Band matrix
*
         K1 = KL + KU + 2
         K2 = KL + 1
         K3 = 2*KL + KU + 1
         K4 = KL + KU + 1 + M
         DO 150 J = 1, N
            DO 140 I = MAX( K1-J, K2 ), MIN( K3, K4-J )
               A( I, J ) = A( I, J )*MUL
  140       CONTINUE
  150    CONTINUE
*
      END IF
*
      IF( .NOT.DONE )
     $   GO TO 10
*
      RETURN
*
*     End of DLASCL
*
      END
      SUBROUTINE PDLASET( UPLO, M, N, ALPHA, BETA, A, LDA )
*
*  -- LAPACK auxiliary routine (version 3.0) --
*     Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd.,
*     Courant Institute, Argonne National Lab, and Rice University
*     October 31, 1992
*
*     .. Scalar Arguments ..
      CHARACTER          UPLO
      INTEGER            LDA, M, N
      DOUBLE PRECISION   ALPHA, BETA
*     ..
*     .. Array Arguments ..
      DOUBLE PRECISION   A( LDA, * )
*     ..
*
*  Purpose
*  =======
*
*  DLASET initializes an m-by-n matrix A to BETA on the diagonal and
*  ALPHA on the offdiagonals.
*
*  Arguments
*  =========
*
*  UPLO    (input) CHARACTER*1
*          Specifies the part of the matrix A to be set.
*          = 'U':      Upper triangular part is set; the strictly lower
*                      triangular part of A is not changed.
*          = 'L':      Lower triangular part is set; the strictly upper
*                      triangular part of A is not changed.
*          Otherwise:  All of the matrix A is set.
*
*  M       (input) INTEGER
*          The number of rows of the matrix A.  M >= 0.
*
*  N       (input) INTEGER
*          The number of columns of the matrix A.  N >= 0.
*
*  ALPHA   (input) DOUBLE PRECISION
*          The constant to which the offdiagonal elements are to be set.
*
*  BETA    (input) DOUBLE PRECISION
*          The constant to which the diagonal elements are to be set.
*
*  A       (input/output) DOUBLE PRECISION array, dimension (LDA,N)
*          On exit, the leading m-by-n submatrix of A is set as follows:
*
*          if UPLO = 'U', A(i,j) = ALPHA, 1<=i<=j-1, 1<=j<=n,
*          if UPLO = 'L', A(i,j) = ALPHA, j+1<=i<=m, 1<=j<=n,
*          otherwise,     A(i,j) = ALPHA, 1<=i<=m, 1<=j<=n, i.ne.j,
*
*          and, for all UPLO, A(i,i) = BETA, 1<=i<=min(m,n).
*
*  LDA     (input) INTEGER
*          The leading dimension of the array A.  LDA >= max(1,M).
*
* =====================================================================
*
*     .. Local Scalars ..
      INTEGER            I, J
*     ..
*     .. External Functions ..
      LOGICAL            PLSAME
      EXTERNAL           PLSAME
*     ..
*     .. Intrinsic Functions ..
      INTRINSIC          MIN
*     ..
*     .. Executable Statements ..
*
      IF( PLSAME( UPLO, 'U' ) ) THEN
*
*        Set the strictly upper triangular or trapezoidal part of the
*        array to ALPHA.
*
         DO 20 J = 2, N
            DO 10 I = 1, MIN( J-1, M )
               A( I, J ) = ALPHA
   10       CONTINUE
   20    CONTINUE
*
      ELSE IF( PLSAME( UPLO, 'L' ) ) THEN
*
*        Set the strictly lower triangular or trapezoidal part of the
*        array to ALPHA.
*
         DO 40 J = 1, MIN( M, N )
            DO 30 I = J + 1, M
               A( I, J ) = ALPHA
   30       CONTINUE
   40    CONTINUE
*
      ELSE
*
*        Set the leading m-by-n submatrix to ALPHA.
*
         DO 60 J = 1, N
            DO 50 I = 1, M
               A( I, J ) = ALPHA
   50       CONTINUE
   60    CONTINUE
      END IF
*
*     Set the first min(M,N) diagonal elements to BETA.
*
      DO 70 I = 1, MIN( M, N )
         A( I, I ) = BETA
   70 CONTINUE
*
      RETURN
*
*     End of DLASET
*
      END
      SUBROUTINE PDLASR( SIDE, PIVOT, DIRECT, M, N, C, S, A, LDA )
*
*  -- LAPACK auxiliary routine (version 3.0) --
*     Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd.,
*     Courant Institute, Argonne National Lab, and Rice University
*     October 31, 1992
*
*     .. Scalar Arguments ..
      CHARACTER          DIRECT, PIVOT, SIDE
      INTEGER            LDA, M, N
*     ..
*     .. Array Arguments ..
      DOUBLE PRECISION   A( LDA, * ), C( * ), S( * )
*     ..
*
*  Purpose
*  =======
*
*  DLASR   performs the transformation
*
*     A := P*A,   when SIDE = 'L' or 'l'  (  Left-hand side )
*
*     A := A*P',  when SIDE = 'R' or 'r'  ( Right-hand side )
*
*  where A is an m by n real matrix and P is an orthogonal matrix,
*  consisting of a sequence of plane rotations determined by the
*  parameters PIVOT and DIRECT as follows ( z = m when SIDE = 'L' or 'l'
*  and z = n when SIDE = 'R' or 'r' ):
*
*  When  DIRECT = 'F' or 'f'  ( Forward sequence ) then
*
*     P = P( z - 1 )*...*P( 2 )*P( 1 ),
*
*  and when DIRECT = 'B' or 'b'  ( Backward sequence ) then
*
*     P = P( 1 )*P( 2 )*...*P( z - 1 ),
*
*  where  P( k ) is a plane rotation matrix for the following planes:
*
*     when  PIVOT = 'V' or 'v'  ( Variable pivot ),
*        the plane ( k, k + 1 )
*
*     when  PIVOT = 'T' or 't'  ( Top pivot ),
*        the plane ( 1, k + 1 )
*
*     when  PIVOT = 'B' or 'b'  ( Bottom pivot ),
*        the plane ( k, z )
*
*  c( k ) and s( k )  must contain the  cosine and sine that define the
*  matrix  P( k ).  The two by two plane rotation part of the matrix
*  P( k ), R( k ), is assumed to be of the form
*
*     R( k ) = (  c( k )  s( k ) ).
*              ( -s( k )  c( k ) )
*
*  This version vectorises across rows of the array A when SIDE = 'L'.
*
*  Arguments
*  =========
*
*  SIDE    (input) CHARACTER*1
*          Specifies whether the plane rotation matrix P is applied to
*          A on the left or the right.
*          = 'L':  Left, compute A := P*A
*          = 'R':  Right, compute A:= A*P'
*
*  DIRECT  (input) CHARACTER*1
*          Specifies whether P is a forward or backward sequence of
*          plane rotations.
*          = 'F':  Forward, P = P( z - 1 )*...*P( 2 )*P( 1 )
*          = 'B':  Backward, P = P( 1 )*P( 2 )*...*P( z - 1 )
*
*  PIVOT   (input) CHARACTER*1
*          Specifies the plane for which P(k) is a plane rotation
*          matrix.
*          = 'V':  Variable pivot, the plane (k,k+1)
*          = 'T':  Top pivot, the plane (1,k+1)
*          = 'B':  Bottom pivot, the plane (k,z)
*
*  M       (input) INTEGER
*          The number of rows of the matrix A.  If m <= 1, an immediate
*          return is effected.
*
*  N       (input) INTEGER
*          The number of columns of the matrix A.  If n <= 1, an
*          immediate return is effected.
*
*  C, S    (input) DOUBLE PRECISION arrays, dimension
*                  (M-1) if SIDE = 'L'
*                  (N-1) if SIDE = 'R'
*          c(k) and s(k) contain the cosine and sine that define the
*          matrix P(k).  The two by two plane rotation part of the
*          matrix P(k), R(k), is assumed to be of the form
*          R( k ) = (  c( k )  s( k ) ).
*                   ( -s( k )  c( k ) )
*
*  A       (input/output) DOUBLE PRECISION array, dimension (LDA,N)
*          The m by n matrix A.  On exit, A is overwritten by P*A if
*          SIDE = 'R' or by A*P' if SIDE = 'L'.
*
*  LDA     (input) INTEGER
*          The leading dimension of the array A.  LDA >= max(1,M).
*
*  =====================================================================
*
*     .. Parameters ..
      DOUBLE PRECISION   ONE, ZERO
      PARAMETER          ( ONE = 1.0D+0, ZERO = 0.0D+0 )
*     ..
*     .. Local Scalars ..
      INTEGER            I, INFO, J
      DOUBLE PRECISION   CTEMP, STEMP, TEMP
*     ..
*     .. External Functions ..
      LOGICAL            PLSAME
      EXTERNAL           PLSAME
*     ..
*     .. External Subroutines ..
      EXTERNAL           PXERBLA
*     ..
*     .. Intrinsic Functions ..
      INTRINSIC          MAX
*     ..
*     .. Executable Statements ..
*
*     Test the input parameters
*
      INFO = 0
      IF( .NOT.( PLSAME( SIDE, 'L' ) .OR. PLSAME( SIDE, 'R' ) ) ) THEN
         INFO = 1
      ELSE IF( .NOT.( PLSAME( PIVOT, 'V' ) .OR. PLSAME( PIVOT,
     $         'T' ) .OR. PLSAME( PIVOT, 'B' ) ) ) THEN
         INFO = 2
      ELSE IF( .NOT.( PLSAME( DIRECT, 'F' ) .OR. PLSAME( DIRECT, 'B' )))
     $          THEN
         INFO = 3
      ELSE IF( M.LT.0 ) THEN
         INFO = 4
      ELSE IF( N.LT.0 ) THEN
         INFO = 5
      ELSE IF( LDA.LT.MAX( 1, M ) ) THEN
         INFO = 9
      END IF
      IF( INFO.NE.0 ) THEN
         CALL PXERBLA( 'PDLASR ', INFO )
         RETURN
      END IF
*
*     Quick return if possible
*
      IF( ( M.EQ.0 ) .OR. ( N.EQ.0 ) )
     $   RETURN
      IF( PLSAME( SIDE, 'L' ) ) THEN
*
*        Form  P * A
*
         IF( PLSAME( PIVOT, 'V' ) ) THEN
            IF( PLSAME( DIRECT, 'F' ) ) THEN
               DO 20 J = 1, M - 1
                  CTEMP = C( J )
                  STEMP = S( J )
                  IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
                     DO 10 I = 1, N
                        TEMP = A( J+1, I )
                        A( J+1, I ) = CTEMP*TEMP - STEMP*A( J, I )
                        A( J, I ) = STEMP*TEMP + CTEMP*A( J, I )
   10                CONTINUE
                  END IF
   20          CONTINUE
            ELSE IF( PLSAME( DIRECT, 'B' ) ) THEN
               DO 40 J = M - 1, 1, -1
                  CTEMP = C( J )
                  STEMP = S( J )
                  IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
                     DO 30 I = 1, N
                        TEMP = A( J+1, I )
                        A( J+1, I ) = CTEMP*TEMP - STEMP*A( J, I )
                        A( J, I ) = STEMP*TEMP + CTEMP*A( J, I )
   30                CONTINUE
                  END IF
   40          CONTINUE
            END IF
         ELSE IF( PLSAME( PIVOT, 'T' ) ) THEN
            IF( PLSAME( DIRECT, 'F' ) ) THEN
               DO 60 J = 2, M
                  CTEMP = C( J-1 )
                  STEMP = S( J-1 )
                  IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
                     DO 50 I = 1, N
                        TEMP = A( J, I )
                        A( J, I ) = CTEMP*TEMP - STEMP*A( 1, I )
                        A( 1, I ) = STEMP*TEMP + CTEMP*A( 1, I )
   50                CONTINUE
                  END IF
   60          CONTINUE
            ELSE IF( PLSAME( DIRECT, 'B' ) ) THEN
               DO 80 J = M, 2, -1
                  CTEMP = C( J-1 )
                  STEMP = S( J-1 )
                  IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
                     DO 70 I = 1, N
                        TEMP = A( J, I )
                        A( J, I ) = CTEMP*TEMP - STEMP*A( 1, I )
                        A( 1, I ) = STEMP*TEMP + CTEMP*A( 1, I )
   70                CONTINUE
                  END IF
   80          CONTINUE
            END IF
         ELSE IF( PLSAME( PIVOT, 'B' ) ) THEN
            IF( PLSAME( DIRECT, 'F' ) ) THEN
               DO 100 J = 1, M - 1
                  CTEMP = C( J )
                  STEMP = S( J )
                  IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
                     DO 90 I = 1, N
                        TEMP = A( J, I )
                        A( J, I ) = STEMP*A( M, I ) + CTEMP*TEMP
                        A( M, I ) = CTEMP*A( M, I ) - STEMP*TEMP
   90                CONTINUE
                  END IF
  100          CONTINUE
            ELSE IF( PLSAME( DIRECT, 'B' ) ) THEN
               DO 120 J = M - 1, 1, -1
                  CTEMP = C( J )
                  STEMP = S( J )
                  IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
                     DO 110 I = 1, N
                        TEMP = A( J, I )
                        A( J, I ) = STEMP*A( M, I ) + CTEMP*TEMP
                        A( M, I ) = CTEMP*A( M, I ) - STEMP*TEMP
  110                CONTINUE
                  END IF
  120          CONTINUE
            END IF
         END IF
      ELSE IF( PLSAME( SIDE, 'R' ) ) THEN
*
*        Form A * P'
*
         IF( PLSAME( PIVOT, 'V' ) ) THEN
            IF( PLSAME( DIRECT, 'F' ) ) THEN
               DO 140 J = 1, N - 1
                  CTEMP = C( J )
                  STEMP = S( J )
                  IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
                     DO 130 I = 1, M
                        TEMP = A( I, J+1 )
                        A( I, J+1 ) = CTEMP*TEMP - STEMP*A( I, J )
                        A( I, J ) = STEMP*TEMP + CTEMP*A( I, J )
  130                CONTINUE
                  END IF
  140          CONTINUE
            ELSE IF( PLSAME( DIRECT, 'B' ) ) THEN
               DO 160 J = N - 1, 1, -1
                  CTEMP = C( J )
                  STEMP = S( J )
                  IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
                     DO 150 I = 1, M
                        TEMP = A( I, J+1 )
                        A( I, J+1 ) = CTEMP*TEMP - STEMP*A( I, J )
                        A( I, J ) = STEMP*TEMP + CTEMP*A( I, J )
  150                CONTINUE
                  END IF
  160          CONTINUE
            END IF
         ELSE IF( PLSAME( PIVOT, 'T' ) ) THEN
            IF( PLSAME( DIRECT, 'F' ) ) THEN
               DO 180 J = 2, N
                  CTEMP = C( J-1 )
                  STEMP = S( J-1 )
                  IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
                     DO 170 I = 1, M
                        TEMP = A( I, J )
                        A( I, J ) = CTEMP*TEMP - STEMP*A( I, 1 )
                        A( I, 1 ) = STEMP*TEMP + CTEMP*A( I, 1 )
  170                CONTINUE
                  END IF
  180          CONTINUE
            ELSE IF( PLSAME( DIRECT, 'B' ) ) THEN
               DO 200 J = N, 2, -1
                  CTEMP = C( J-1 )
                  STEMP = S( J-1 )
                  IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
                     DO 190 I = 1, M
                        TEMP = A( I, J )
                        A( I, J ) = CTEMP*TEMP - STEMP*A( I, 1 )
                        A( I, 1 ) = STEMP*TEMP + CTEMP*A( I, 1 )
  190                CONTINUE
                  END IF
  200          CONTINUE
            END IF
         ELSE IF( PLSAME( PIVOT, 'B' ) ) THEN
            IF( PLSAME( DIRECT, 'F' ) ) THEN
               DO 220 J = 1, N - 1
                  CTEMP = C( J )
                  STEMP = S( J )
                  IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
                     DO 210 I = 1, M
                        TEMP = A( I, J )
                        A( I, J ) = STEMP*A( I, N ) + CTEMP*TEMP
                        A( I, N ) = CTEMP*A( I, N ) - STEMP*TEMP
  210                CONTINUE
                  END IF
  220          CONTINUE
            ELSE IF( PLSAME( DIRECT, 'B' ) ) THEN
               DO 240 J = N - 1, 1, -1
                  CTEMP = C( J )
                  STEMP = S( J )
                  IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
                     DO 230 I = 1, M
                        TEMP = A( I, J )
                        A( I, J ) = STEMP*A( I, N ) + CTEMP*TEMP
                        A( I, N ) = CTEMP*A( I, N ) - STEMP*TEMP
  230                CONTINUE
                  END IF
  240          CONTINUE
            END IF
         END IF
      END IF
*
      RETURN
*
*     End of DLASR
*
      END
      SUBROUTINE PDLASRT( ID, N, D, INFO )
*
*  -- LAPACK routine (version 3.0) --
*     Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd.,
*     Courant Institute, Argonne National Lab, and Rice University
*     September 30, 1994
*
*     .. Scalar Arguments ..
      CHARACTER          ID
      INTEGER            INFO, N
*     ..
*     .. Array Arguments ..
      DOUBLE PRECISION   D( * )
*     ..
*
*  Purpose
*  =======
*
*  Sort the numbers in D in increasing order (if ID = 'I') or
*  in decreasing order (if ID = 'D' ).
*
*  Use Quick Sort, reverting to Insertion sort on arrays of
*  size <= 20. Dimension of STACK limits N to about 2**32.
*
*  Arguments
*  =========
*
*  ID      (input) CHARACTER*1
*          = 'I': sort D in increasing order;
*          = 'D': sort D in decreasing order.
*
*  N       (input) INTEGER
*          The length of the array D.
*
*  D       (input/output) DOUBLE PRECISION array, dimension (N)
*          On entry, the array to be sorted.
*          On exit, D has been sorted into increasing order
*          (D(1) <= ... <= D(N) ) or into decreasing order
*          (D(1) >= ... >= D(N) ), depending on ID.
*
*  INFO    (output) INTEGER
*          = 0:  successful exit
*          < 0:  if INFO = -i, the i-th argument had an illegal value
*
*  =====================================================================
*
*     .. Parameters ..
      INTEGER            SELECT
      PARAMETER          ( SELECT = 20 )
*     ..
*     .. Local Scalars ..
      INTEGER            DIR, ENDD, I, J, START, STKPNT
      DOUBLE PRECISION   D1, D2, D3, DMNMX, TMP
*     ..
*     .. Local Arrays ..
      INTEGER            STACK( 2, 32 )
*     ..
*     .. External Functions ..
      LOGICAL            PLSAME
      EXTERNAL           PLSAME
*     ..
*     .. External Subroutines ..
      EXTERNAL           PXERBLA
*     ..
*     .. Executable Statements ..
*
*     Test the input paramters.
*
      INFO = 0
      DIR = -1
      IF( PLSAME( ID, 'D' ) ) THEN
         DIR = 0
      ELSE IF( PLSAME( ID, 'I' ) ) THEN
         DIR = 1
      END IF
      IF( DIR.EQ.-1 ) THEN
         INFO = -1
      ELSE IF( N.LT.0 ) THEN
         INFO = -2
      END IF
      IF( INFO.NE.0 ) THEN
         CALL PXERBLA( 'PDLASRT', -INFO )
         RETURN
      END IF
*
*     Quick return if possible
*
      IF( N.LE.1 )
     $   RETURN
*
      STKPNT = 1
      STACK( 1, 1 ) = 1
      STACK( 2, 1 ) = N
   10 CONTINUE
      START = STACK( 1, STKPNT )
      ENDD = STACK( 2, STKPNT )
      STKPNT = STKPNT - 1
      IF( ENDD-START.LE.SELECT .AND. ENDD-START.GT.0 ) THEN
*
*        Do Insertion sort on D( START:ENDD )
*
         IF( DIR.EQ.0 ) THEN
*
*           Sort into decreasing order
*
            DO 30 I = START + 1, ENDD
               DO 20 J = I, START + 1, -1
                  IF( D( J ).GT.D( J-1 ) ) THEN
                     DMNMX = D( J )
                     D( J ) = D( J-1 )
                     D( J-1 ) = DMNMX
                  ELSE
                     GO TO 30
                  END IF
   20          CONTINUE
   30       CONTINUE
*
         ELSE
*
*           Sort into increasing order
*
            DO 50 I = START + 1, ENDD
               DO 40 J = I, START + 1, -1
                  IF( D( J ).LT.D( J-1 ) ) THEN
                     DMNMX = D( J )
                     D( J ) = D( J-1 )
                     D( J-1 ) = DMNMX
                  ELSE
                     GO TO 50
                  END IF
   40          CONTINUE
   50       CONTINUE
*
         END IF
*
      ELSE IF( ENDD-START.GT.SELECT ) THEN
*
*        Partition D( START:ENDD ) and stack parts, largest one first
*
*        Choose partition entry as median of 3
*
         D1 = D( START )
         D2 = D( ENDD )
         I = ( START+ENDD ) / 2
         D3 = D( I )
         IF( D1.LT.D2 ) THEN
            IF( D3.LT.D1 ) THEN
               DMNMX = D1
            ELSE IF( D3.LT.D2 ) THEN
               DMNMX = D3
            ELSE
               DMNMX = D2
            END IF
         ELSE
            IF( D3.LT.D2 ) THEN
               DMNMX = D2
            ELSE IF( D3.LT.D1 ) THEN
               DMNMX = D3
            ELSE
               DMNMX = D1
            END IF
         END IF
*
         IF( DIR.EQ.0 ) THEN
*
*           Sort into decreasing order
*
            I = START - 1
            J = ENDD + 1
   60       CONTINUE
   70       CONTINUE
            J = J - 1
            IF( D( J ).LT.DMNMX )
     $         GO TO 70
   80       CONTINUE
            I = I + 1
            IF( D( I ).GT.DMNMX )
     $         GO TO 80
            IF( I.LT.J ) THEN
               TMP = D( I )
               D( I ) = D( J )
               D( J ) = TMP
               GO TO 60
            END IF
            IF( J-START.GT.ENDD-J-1 ) THEN
               STKPNT = STKPNT + 1
               STACK( 1, STKPNT ) = START
               STACK( 2, STKPNT ) = J
               STKPNT = STKPNT + 1
               STACK( 1, STKPNT ) = J + 1
               STACK( 2, STKPNT ) = ENDD
            ELSE
               STKPNT = STKPNT + 1
               STACK( 1, STKPNT ) = J + 1
               STACK( 2, STKPNT ) = ENDD
               STKPNT = STKPNT + 1
               STACK( 1, STKPNT ) = START
               STACK( 2, STKPNT ) = J
            END IF
         ELSE
*
*           Sort into increasing order
*
            I = START - 1
            J = ENDD + 1
   90       CONTINUE
  100       CONTINUE
            J = J - 1
            IF( D( J ).GT.DMNMX )
     $         GO TO 100
  110       CONTINUE
            I = I + 1
            IF( D( I ).LT.DMNMX )
     $         GO TO 110
            IF( I.LT.J ) THEN
               TMP = D( I )
               D( I ) = D( J )
               D( J ) = TMP
               GO TO 90
            END IF
            IF( J-START.GT.ENDD-J-1 ) THEN
               STKPNT = STKPNT + 1
               STACK( 1, STKPNT ) = START
               STACK( 2, STKPNT ) = J
               STKPNT = STKPNT + 1
               STACK( 1, STKPNT ) = J + 1
               STACK( 2, STKPNT ) = ENDD
            ELSE
               STKPNT = STKPNT + 1
               STACK( 1, STKPNT ) = J + 1
               STACK( 2, STKPNT ) = ENDD
               STKPNT = STKPNT + 1
               STACK( 1, STKPNT ) = START
               STACK( 2, STKPNT ) = J
            END IF
         END IF
      END IF
      IF( STKPNT.GT.0 )
     $   GO TO 10
      RETURN
*
*     End of PDLASRT
*
      END
      SUBROUTINE PDLASSQ( N, X, INCX, SCALE, SUMSQ )
*
*  -- LAPACK auxiliary routine (version 3.0) --
*     Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd.,
*     Courant Institute, Argonne National Lab, and Rice University
*     June 30, 1999
*
*     .. Scalar Arguments ..
      INTEGER            INCX, N
      DOUBLE PRECISION   SCALE, SUMSQ
*     ..
*     .. Array Arguments ..
      DOUBLE PRECISION   X( * )
*     ..
*
*  Purpose
*  =======
*
*  DLASSQ  returns the values  scl  and  smsq  such that
*
*     ( scl**2 )*smsq = x( 1 )**2 +...+ x( n )**2 + ( scale**2 )*sumsq,
*
*  where  x( i ) = X( 1 + ( i - 1 )*INCX ). The value of  sumsq  is
*  assumed to be non-negative and  scl  returns the value
*
*     scl = max( scale, abs( x( i ) ) ).
*
*  scale and sumsq must be supplied in SCALE and SUMSQ and
*  scl and smsq are overwritten on SCALE and SUMSQ respectively.
*
*  The routine makes only one pass through the vector x.
*
*  Arguments
*  =========
*
*  N       (input) INTEGER
*          The number of elements to be used from the vector X.
*
*  X       (input) DOUBLE PRECISION array, dimension (N)
*          The vector for which a scaled sum of squares is computed.
*             x( i )  = X( 1 + ( i - 1 )*INCX ), 1 <= i <= n.
*
*  INCX    (input) INTEGER
*          The increment between successive values of the vector X.
*          INCX > 0.
*
*  SCALE   (input/output) DOUBLE PRECISION
*          On entry, the value  scale  in the equation above.
*          On exit, SCALE is overwritten with  scl , the scaling factor
*          for the sum of squares.
*
*  SUMSQ   (input/output) DOUBLE PRECISION
*          On entry, the value  sumsq  in the equation above.
*          On exit, SUMSQ is overwritten with  smsq , the basic sum of
*          squares from which  scl  has been factored out.
*
* =====================================================================
*
*     .. Parameters ..
      DOUBLE PRECISION   ZERO
      PARAMETER          ( ZERO = 0.0D+0 )
*     ..
*     .. Local Scalars ..
      INTEGER            IX
      DOUBLE PRECISION   ABSXI
*     ..
*     .. Intrinsic Functions ..
      INTRINSIC          ABS
*     ..
*     .. Executable Statements ..
*
      IF( N.GT.0 ) THEN
         DO 10 IX = 1, 1 + ( N-1 )*INCX, INCX
            IF( X( IX ).NE.ZERO ) THEN
               ABSXI = ABS( X( IX ) )
               IF( SCALE.LT.ABSXI ) THEN
                  SUMSQ = 1 + SUMSQ*( SCALE / ABSXI )**2
                  SCALE = ABSXI
               ELSE
                  SUMSQ = SUMSQ + ( ABSXI / SCALE )**2
               END IF
            END IF
   10    CONTINUE
      END IF
      RETURN
*
*     End of DLASSQ
*
      END
      LOGICAL          FUNCTION PLSAME( CA, CB )
*
*  -- LAPACK auxiliary routine (version 3.0) --
*     Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd.,
*     Courant Institute, Argonne National Lab, and Rice University
*     September 30, 1994
*
*     .. Scalar Arguments ..
      CHARACTER          CA, CB
*     ..
*
*  Purpose
*  =======
*
*  LSAME returns .TRUE. if CA is the same letter as CB regardless of
*  case.
*
*  Arguments
*  =========
*
*  CA      (input) CHARACTER*1
*  CB      (input) CHARACTER*1
*          CA and CB specify the single characters to be compared.
*
* =====================================================================
*
*     .. Intrinsic Functions ..
      INTRINSIC          ICHAR
*     ..
*     .. Local Scalars ..
      INTEGER            INTA, INTB, ZCODE
*     ..
*     .. Executable Statements ..
*
*     Test if the characters are equal
*
      PLSAME = CA.EQ.CB
      IF( PLSAME )
     $   RETURN
*
*     Now test for equivalence if both characters are alphabetic.
*
      ZCODE = ICHAR( 'Z' )
*
*     Use 'Z' rather than 'A' so that ASCII can be detected on Prime
*     machines, on which ICHAR returns a value with bit 8 set.
*     ICHAR('A') on Prime machines returns 193 which is the same as
*     ICHAR('A') on an EBCDIC machine.
*
      INTA = ICHAR( CA )
      INTB = ICHAR( CB )
*
      IF( ZCODE.EQ.90 .OR. ZCODE.EQ.122 ) THEN
*
*        ASCII is assumed - ZCODE is the ASCII code of either lower or
*        upper case 'Z'.
*
         IF( INTA.GE.97 .AND. INTA.LE.122 ) INTA = INTA - 32
         IF( INTB.GE.97 .AND. INTB.LE.122 ) INTB = INTB - 32
*
      ELSE IF( ZCODE.EQ.233 .OR. ZCODE.EQ.169 ) THEN
*
*        EBCDIC is assumed - ZCODE is the EBCDIC code of either lower or
*        upper case 'Z'.
*
         IF( INTA.GE.129 .AND. INTA.LE.137 .OR.
     $       INTA.GE.145 .AND. INTA.LE.153 .OR.
     $       INTA.GE.162 .AND. INTA.LE.169 ) INTA = INTA + 64
         IF( INTB.GE.129 .AND. INTB.LE.137 .OR.
     $       INTB.GE.145 .AND. INTB.LE.153 .OR.
     $       INTB.GE.162 .AND. INTB.LE.169 ) INTB = INTB + 64
*
      ELSE IF( ZCODE.EQ.218 .OR. ZCODE.EQ.250 ) THEN
*
*        ASCII is assumed, on Prime machines - ZCODE is the ASCII code
*        plus 128 of either lower or upper case 'Z'.
*
         IF( INTA.GE.225 .AND. INTA.LE.250 ) INTA = INTA - 32
         IF( INTB.GE.225 .AND. INTB.LE.250 ) INTB = INTB - 32
      END IF
      PLSAME = INTA.EQ.INTB
*
*     RETURN
*
*     End of LSAME
*
      END
      SUBROUTINE PXERBLA( SRNAME, INFO )
*
*  -- LAPACK auxiliary routine (version 3.0) --
*     Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd.,
*     Courant Institute, Argonne National Lab, and Rice University
*     September 30, 1994
*
*     .. Scalar Arguments ..
      CHARACTER*6        SRNAME
      INTEGER            INFO
*     ..
*
*  Purpose
*  =======
*
*  XERBLA  is an error handler for the LAPACK routines.
*  It is called by an LAPACK routine if an input parameter has an
*  invalid value.  A message is printed and execution stops.
*
*  Installers may consider modifying the STOP statement in order to
*  call system-specific exception-handling facilities.
*
*  Arguments
*  =========
*
*  SRNAME  (input) CHARACTER*6
*          The name of the routine which called XERBLA.
*
*  INFO    (input) INTEGER
*          The position of the invalid parameter in the parameter list
*          of the calling routine.
*
* =====================================================================
*
*     .. Executable Statements ..
*
      WRITE( *, FMT = 9999 )SRNAME, INFO
*
      STOP
*
 9999 FORMAT( ' ** On entry to ', A6, ' parameter number ', I2, ' had ',
     $      'an illegal value' )
*
*     End of XERBLA
*
      END
���������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/repl.cc���������������������������������������������������������������0000644�0013352�0000144�00000006261�07452522326�016714� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// repl.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 
#include 
#include 
#include 

using namespace sc;

/////////////////////////////////////////////////////////////////////////////
// ReplSCMatrixKit member functions

static ClassDesc ReplSCMatrixKit_cd(
  typeid(ReplSCMatrixKit),"ReplSCMatrixKit",1,"public SCMatrixKit",
  0, create, 0);

ReplSCMatrixKit::ReplSCMatrixKit()
{
}

ReplSCMatrixKit::ReplSCMatrixKit(const Ref& keyval):
  SCMatrixKit(keyval)
{
}

ReplSCMatrixKit::~ReplSCMatrixKit()
{
}

SCMatrix*
ReplSCMatrixKit::matrix(const RefSCDimension&d1, const RefSCDimension&d2)
{
  return new ReplSCMatrix(d1,d2,this);
}

SymmSCMatrix*
ReplSCMatrixKit::symmmatrix(const RefSCDimension&d)
{
  return new ReplSymmSCMatrix(d,this);
}

DiagSCMatrix*
ReplSCMatrixKit::diagmatrix(const RefSCDimension&d)
{
  return new ReplDiagSCMatrix(d,this);
}

SCVector*
ReplSCMatrixKit::vector(const RefSCDimension&d)
{
  return new ReplSCVector(d,this);

}

/////////////////////////////////////////////////////////////////////////////
// ReplSCMatrixKit member functions

ReplSCMatrixListSubblockIter::ReplSCMatrixListSubblockIter(
    Access access,
    const Ref &list,
    const Ref &grp,
    double *data,
    int ndata
    ):
  SCMatrixListSubblockIter(access, list),
  grp_(grp),
  data_(data),
  ndata_(ndata)
{
  if (access == Write) {
      for (int i=0; isum(data_,ndata_);
    }
}

///////////////////////////////////////////////////////////////////////
// The static SCMatrixKit members.

static Ref defaultmatrixkit;

SCMatrixKit*
SCMatrixKit::default_matrixkit()
{
  if (defaultmatrixkit.null()) defaultmatrixkit = new ReplSCMatrixKit;
  return defaultmatrixkit.pointer();
}

void
SCMatrixKit::set_default_matrixkit(const Ref &k)
{
  defaultmatrixkit = k;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/repl.h����������������������������������������������������������������0000644�0013352�0000144�00000023625�07452522326�016561� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// repl.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma interface
#endif

#ifndef _math_scmat_repl_h
#define _math_scmat_repl_h

#include 

#include 
#include 
#include 

namespace sc {

/** The ReplSCMatrixKit produces matrices that work in a many processor
environment.  A copy of the entire matrix is stored on each node.
*/
class ReplSCMatrixKit: public SCMatrixKit {
  public:
    ReplSCMatrixKit();
    ReplSCMatrixKit(const Ref&);
    ~ReplSCMatrixKit();
    SCMatrix* matrix(const RefSCDimension&,const RefSCDimension&);
    SymmSCMatrix* symmmatrix(const RefSCDimension&);
    DiagSCMatrix* diagmatrix(const RefSCDimension&);
    SCVector* vector(const RefSCDimension&);
};


class ReplSCMatrixListSubblockIter: public SCMatrixListSubblockIter {
  protected:
    Ref grp_;
    double *data_;
    int ndata_;
  public:
    ReplSCMatrixListSubblockIter(Access,
                             const Ref &list,
                             const Ref &grp,
                             double *data, int ndata);
    ~ReplSCMatrixListSubblockIter();
};

class ReplSCVector: public SCVector {
    friend class ReplSCMatrix;
    friend class ReplSymmSCMatrix;
    friend class ReplDiagSCMatrix;
  protected:
    Ref blocklist;
    double* vector;
    void init_blocklist();
    void before_elemop();
    void after_elemop();
  public:
    ReplSCVector(const RefSCDimension&,ReplSCMatrixKit*);
    ~ReplSCVector();
    void assign_val(double);
    void assign_v(SCVector*);
    void assign_p(const double*);

    void set_element(int,double);
    void accumulate_element(int,double);
    double get_element(int) const;
    void accumulate_product_sv(SymmSCMatrix*,SCVector*);
    void accumulate_product_rv(SCMatrix*,SCVector*);
    void accumulate(const SCVector*);
    void accumulate(const SCMatrix*);
    double scalar_product(SCVector*);
    void element_op(const Ref&);
    void element_op(const Ref&,
                    SCVector*);
    void element_op(const Ref&,
                    SCVector*,SCVector*);
    void vprint(const char* title=0,
                std::ostream& out=ExEnv::out0(), int =10) const;

    // return a pointer to the data for fast access
    double *get_data() { return vector; }

    Ref local_blocks(SCMatrixSubblockIter::Access);
    Ref all_blocks(SCMatrixSubblockIter::Access);

    Ref skit();
};

class ReplSCMatrix: public SCMatrix {
    friend class ReplSymmSCMatrix;
    friend class ReplDiagSCMatrix;
    friend class ReplSCVector;
  protected:
    Ref blocklist;
    double* matrix;
    double** rows;
  protected:
    // utility functions
    int compute_offset(int,int) const;
    void init_blocklist();

    void before_elemop();
    void after_elemop();
  public:
    ReplSCMatrix(const RefSCDimension&,const RefSCDimension&,
                 ReplSCMatrixKit*);
    ~ReplSCMatrix();

    // implementations and overrides of virtual functions
    void assign_val(double);
    double get_element(int,int) const;
    void set_element(int,int,double);
    void accumulate_element(int,int,double);
    SCMatrix * get_subblock(int,int,int,int);
    void assign_subblock(SCMatrix*, int,int,int,int,int=0,int=0);
    void accumulate_subblock(SCMatrix*, int,int,int,int,int=0,int=0);
    SCVector * get_row(int i);
    SCVector * get_column(int i);
    void assign_row(SCVector *v, int i);
    void assign_column(SCVector *v, int i);
    void accumulate_row(SCVector *v, int i);
    void accumulate_column(SCVector *v, int i);

    void accumulate_outer_product(SCVector*,SCVector*);
    void accumulate_product_rr(SCMatrix*,SCMatrix*);
    void accumulate_product_rs(SCMatrix*,SymmSCMatrix*);
    void accumulate_product_rd(SCMatrix*,DiagSCMatrix*);
    void accumulate(const SCMatrix*);
    void accumulate(const SymmSCMatrix*);
    void accumulate(const DiagSCMatrix*);
    void accumulate(const SCVector*);
    void transpose_this();
    double invert_this();
    void svd_this(SCMatrix *U, DiagSCMatrix *sigma, SCMatrix *V);
    double solve_this(SCVector*);
    double determ_this();
    double trace();
    void schmidt_orthog(SymmSCMatrix*,int);
    int schmidt_orthog_tol(SymmSCMatrix*, double tol, double *res=0);
    void element_op(const Ref&);
    void element_op(const Ref&,
                    SCMatrix*);
    void element_op(const Ref&,
                    SCMatrix*,SCMatrix*);
    void vprint(const char* title=0,
                std::ostream& out=ExEnv::out0(), int =10) const;

    // return a pointer to the data for fast access
    double *get_data() { return matrix; }
    double **get_rows() { return rows; }

    Ref local_blocks(SCMatrixSubblockIter::Access);
    Ref all_blocks(SCMatrixSubblockIter::Access);

    Ref skit();
};

class ReplSymmSCMatrix: public SymmSCMatrix {
    friend class ReplSCMatrix;
    friend class ReplDiagSCMatrix;
    friend class ReplSCVector;
  protected:
    Ref blocklist;
    double* matrix;
    double** rows;
  protected:
    // utility functions
    int compute_offset(int,int) const;
    void init_blocklist();

    void before_elemop();
    void after_elemop();
  public:
    ReplSymmSCMatrix(const RefSCDimension&, ReplSCMatrixKit*);
    ~ReplSymmSCMatrix();

    // implementations and overrides of virtual functions
    void assign_val(double);
    void assign_s(SymmSCMatrix*);
    void assign_p(const double*);
    void assign_pp(const double**);
    double get_element(int,int) const;
    void set_element(int,int,double);
    void accumulate_element(int,int,double);
    void scale(double);

    SCMatrix * get_subblock(int,int,int,int);
    SymmSCMatrix * get_subblock(int,int);
    void assign_subblock(SCMatrix*, int,int,int,int);
    void assign_subblock(SymmSCMatrix*, int,int);
    void accumulate_subblock(SCMatrix*, int,int,int,int);
    void accumulate_subblock(SymmSCMatrix*, int,int);
    SCVector * get_row(int i);
    void assign_row(SCVector *v, int i);
    void accumulate_row(SCVector *v, int i);

    void accumulate_product_rr(SCMatrix*,SCMatrix*);
    void accumulate(const SymmSCMatrix*);
    double invert_this();
    double solve_this(SCVector*);
    double trace();
    double determ_this();
    void gen_invert_this();

    double scalar_product(SCVector*);
    void diagonalize(DiagSCMatrix*,SCMatrix*);
    void accumulate_symmetric_outer_product(SCVector*);
    void accumulate_symmetric_product(SCMatrix*);
    void accumulate_symmetric_sum(SCMatrix*);
    void accumulate_transform(SCMatrix*,SymmSCMatrix*,
                              SCMatrix::Transform = SCMatrix::NormalTransform);
    void accumulate_transform(SCMatrix*,DiagSCMatrix*,
                              SCMatrix::Transform = SCMatrix::NormalTransform);
    void accumulate_transform(SymmSCMatrix*,SymmSCMatrix*);
    void element_op(const Ref&);
    void element_op(const Ref&,
                    SymmSCMatrix*);
    void element_op(const Ref&,
                    SymmSCMatrix*,SymmSCMatrix*);
    void vprint(const char* title=0,
                std::ostream& out=ExEnv::out0(), int =10) const;

    // return a pointer to the data for fast access
    double *get_data() { return matrix; }
    double **get_rows() { return rows; }

    Ref local_blocks(SCMatrixSubblockIter::Access);
    Ref all_blocks(SCMatrixSubblockIter::Access);

    Ref skit();
};

class ReplDiagSCMatrix: public DiagSCMatrix {
    friend class ReplSCMatrix;
    friend class ReplSymmSCMatrix;
    friend class ReplSCVector;
  protected:
    Ref blocklist;
    void init_blocklist();
    double* matrix;

    void before_elemop();
    void after_elemop();
  public:
    ReplDiagSCMatrix(const RefSCDimension&, ReplSCMatrixKit*);
    ~ReplDiagSCMatrix();

    // implementations and overrides of virtual functions
    void assign_val(double);
    double get_element(int) const;
    void set_element(int,double);
    void accumulate_element(int,double);
    void accumulate(const DiagSCMatrix*);
    double invert_this();
    double determ_this();
    double trace();
    void gen_invert_this();

    void element_op(const Ref&);
    void element_op(const Ref&,
                    DiagSCMatrix*);
    void element_op(const Ref&,
                    DiagSCMatrix*,DiagSCMatrix*);
    void vprint(const char* title=0,
                std::ostream& out=ExEnv::out0(), int =10) const;

    // return a pointer to the data for fast access
    double *get_data() { return matrix; }

    Ref local_blocks(SCMatrixSubblockIter::Access);
    Ref all_blocks(SCMatrixSubblockIter::Access);

    Ref skit();
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�����������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/repldiag.cc�����������������������������������������������������������0000644�0013352�0000144�00000020301�07452522326�017530� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// repldiag.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 

#include 

#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

/////////////////////////////////////////////////////////////////////////////
// ReplDiagSCMatrix member functions

static ClassDesc ReplDiagSCMatrix_cd(
  typeid(ReplDiagSCMatrix),"ReplDiagSCMatrix",1,"public DiagSCMatrix",
  0, 0, 0);

ReplDiagSCMatrix::ReplDiagSCMatrix(const RefSCDimension&a,ReplSCMatrixKit*k):
  DiagSCMatrix(a,k)
{
  matrix = new double[a->n()];
  init_blocklist();
}

void
ReplDiagSCMatrix::before_elemop()
{
  // zero out the blocks not in my block list
  int i;
  int nproc = messagegrp()->n();
  int me = messagegrp()->me();
  for (i=0; iblocks()->nblock(); i++) {
      if (i%nproc == me) continue;
      memset(&matrix[d->blocks()->start(i)], 0,
             sizeof(double)*(d->blocks()->fence(i)
                             - d->blocks()->start(i)));
    }
}

void
ReplDiagSCMatrix::after_elemop()
{
  messagegrp()->sum(matrix, d->n());
}

void
ReplDiagSCMatrix::init_blocklist()
{
  int i;
  int nproc = messagegrp()->n();
  int me = messagegrp()->me();
  blocklist = new SCMatrixBlockList;
  for (i=0; iblocks()->nblock(); i++) {
      if (i%nproc != me) continue;
      blocklist->insert(
          new SCMatrixDiagSubBlock(d->blocks()->start(i),
                                   d->blocks()->fence(i),
                                   d->blocks()->start(i),
                                   matrix));
    }
}

ReplDiagSCMatrix::~ReplDiagSCMatrix()
{
  if (matrix)
      delete[] matrix;
  matrix=0;
}

double
ReplDiagSCMatrix::get_element(int i) const
{
  return matrix[i];
}

void
ReplDiagSCMatrix::set_element(int i,double a)
{
  matrix[i] = a;
}

void
ReplDiagSCMatrix::accumulate_element(int i,double a)
{
  matrix[i] += a;
}

void
ReplDiagSCMatrix::assign_val(double val)
{
  int n = d->n();
  for (int i=0; i(a,"ReplDiagSCMatrix::accumulate");

  // make sure that the dimensions match
  if (!dim()->equiv(la->dim())) {
      ExEnv::errn() << indent << "ReplDiagSCMatrix::accumulate(SCMatrix*a): "
           << "dimensions don't match\n";
      abort();
    }

  int nelem = n();
  for (int i=0; imatrix[i];
}

double
ReplDiagSCMatrix::invert_this()
{
  double det = 1.0;
  int nelem = n();
  for (int i=0; i 1.0e-8)
      matrix[i] = 1.0/matrix[i];
    else
      matrix[i] = 0;
  }
}

void
ReplDiagSCMatrix::element_op(const Ref& op)
{
  if (op->has_side_effects()) before_elemop();
  SCMatrixBlockListIter i;
  for (i = blocklist->begin(); i != blocklist->end(); i++) {
      op->process_base(i.block());
    }
  if (op->has_side_effects()) after_elemop();
  if (op->has_collect()) op->collect(messagegrp());
}

void
ReplDiagSCMatrix::element_op(const Ref& op,
                              DiagSCMatrix* m)
{
  ReplDiagSCMatrix *lm
      = require_dynamic_cast(m,"ReplDiagSCMatrix::element_op");

  if (!dim()->equiv(lm->dim())) {
      ExEnv::errn() << indent << "ReplDiagSCMatrix: bad element_op\n";
      abort();
    }
  if (op->has_side_effects()) before_elemop();
  if (op->has_side_effects_in_arg()) lm->before_elemop();
  SCMatrixBlockListIter i, j;
  for (i = blocklist->begin(), j = lm->blocklist->begin();
       i != blocklist->end();
       i++, j++) {
      op->process_base(i.block(), j.block());
    }
  if (op->has_side_effects()) after_elemop();
  if (op->has_side_effects_in_arg()) lm->after_elemop();
  if (op->has_collect()) op->collect(messagegrp());
}

void
ReplDiagSCMatrix::element_op(const Ref& op,
                              DiagSCMatrix* m,DiagSCMatrix* n)
{
  ReplDiagSCMatrix *lm
      = require_dynamic_cast(m,"ReplDiagSCMatrix::element_op");
  ReplDiagSCMatrix *ln
      = require_dynamic_cast(n,"ReplDiagSCMatrix::element_op");

  if (!dim()->equiv(lm->dim()) || !dim()->equiv(ln->dim())) {
      ExEnv::errn() << indent << "ReplDiagSCMatrix: bad element_op\n";
      abort();
    }
  if (op->has_side_effects()) before_elemop();
  if (op->has_side_effects_in_arg1()) lm->before_elemop();
  if (op->has_side_effects_in_arg2()) ln->before_elemop();
  SCMatrixBlockListIter i, j, k;
  for (i = blocklist->begin(),
           j = lm->blocklist->begin(),
           k = ln->blocklist->begin();
       i != blocklist->end();
       i++, j++, k++) {
      op->process_base(i.block(), j.block(), k.block());
    }
  if (op->has_side_effects()) after_elemop();
  if (op->has_side_effects_in_arg1()) lm->after_elemop();
  if (op->has_side_effects_in_arg2()) ln->after_elemop();
  if (op->has_collect()) op->collect(messagegrp());
}

// from Ed Seidl at the NIH (with a bit of hacking)
void
ReplDiagSCMatrix::vprint(const char *title, ostream& os, int prec) const
{
  int i;
  int lwidth;
  double max=this->maxabs();

  if (messagegrp()->me() != 0) return;

  max = (max==0.0) ? 1.0 : log10(max);
  if (max < 0.0) max=1.0;

  lwidth = prec+5+(int) max;

  os.setf(ios::fixed,ios::floatfield); os.precision(prec);
  os.setf(ios::right,ios::adjustfield);

  if (title)
    os << endl << indent << title << endl;
  else
    os << endl;

  if (n()==0) {
    os << indent << "empty matrix\n";
    return;
  }

  for (i=0; i
ReplDiagSCMatrix::local_blocks(SCMatrixSubblockIter::Access access)
{
  return new ReplSCMatrixListSubblockIter(access, blocklist,
                                          messagegrp(),
                                          matrix, d->n());
}

Ref
ReplDiagSCMatrix::all_blocks(SCMatrixSubblockIter::Access access)
{
  if (access == SCMatrixSubblockIter::Write) {
      ExEnv::errn() << "ReplDiagSCMatrix::all_blocks: "
           << "Write access permitted for local blocks only"
           << endl;
      abort();
    }
  Ref allblocklist = new SCMatrixBlockList();
  allblocklist->insert(new SCMatrixDiagSubBlock(0, d->n(), 0, matrix));
  return new ReplSCMatrixListSubblockIter(access, allblocklist,
                                          messagegrp(),
                                          matrix, d->n());
}

Ref
ReplDiagSCMatrix::skit()
{
  return dynamic_cast(kit().pointer());
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/replrect.cc�����������������������������������������������������������0000644�0013352�0000144�00000073245�07452522326�017600� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// replrect.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 

#include 

#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

extern "C" {
    int sing_(double *q, int *lq, int *iq, double *s, double *p,
              int *lp, int *ip, double *a, int *la, int *m, int *n,
              double *w);
};

/////////////////////////////////////////////////////////////////////////////
// ReplSCMatrix member functions

static ClassDesc ReplSCMatrix_cd(
  typeid(ReplSCMatrix),"ReplSCMatrix",1,"public SCMatrix",
  0, 0, 0);

static double **
init_rect_rows(double *data, int ni,int nj)
{
  double** r = new double*[ni];
  int i;
  for (i=0; in();
  int nc = b->n();

  matrix = new double[nr*nc];

  rows = init_rect_rows(matrix,nr,nc);

  init_blocklist();
}

void
ReplSCMatrix::before_elemop()
{
  // zero out the blocks not in my block list
  int i, j, index;
  int nc = d2->n();
  int nproc = messagegrp()->n();
  int me = messagegrp()->me();
  for (i=0, index=0; iblocks()->nblock(); i++) {
      for (j=0; jblocks()->nblock(); j++, index++) {
          if (index%nproc == me) continue;
          for (int ii=d1->blocks()->start(i);
               iiblocks()->fence(i); ii++) {
              for (int jj=d2->blocks()->start(j);
                   jjblocks()->fence(j); jj++) {
                  matrix[ii*nc + jj] = 0.0;
                }
            }
        }
    }
}

void
ReplSCMatrix::after_elemop()
{
  messagegrp()->sum(matrix, d1->n()*d2->n());
}

void
ReplSCMatrix::init_blocklist()
{
  int i, j, index;
  int nc = d2->n();
  int nproc = messagegrp()->n();
  int me = messagegrp()->me();
  blocklist = new SCMatrixBlockList;
  for (i=0, index=0; iblocks()->nblock(); i++) {
      for (j=0; jblocks()->nblock(); j++, index++) {
          if (index%nproc == me) {
              blocklist->insert(
                  new SCMatrixRectSubBlock(d1->blocks()->start(i),
                                           d1->blocks()->fence(i),
                                           nc,
                                           d2->blocks()->start(j),
                                           d2->blocks()->fence(j),
                                           matrix));
            }
        }
    }
}

ReplSCMatrix::~ReplSCMatrix()
{
  if (matrix) delete[] matrix;
  if (rows) delete[] rows;
}

int
ReplSCMatrix::compute_offset(int i,int j) const
{
  if (i<0 || j<0 || i>=d1->n() || j>=d2->n()) {
      ExEnv::errn() << indent << "ReplSCMatrix: index out of bounds" << endl;
      abort();
    }
  return i*(d2->n()) + j;
}

double
ReplSCMatrix::get_element(int i,int j) const
{
  int off = compute_offset(i,j);
  return matrix[off];
}

void
ReplSCMatrix::set_element(int i,int j,double a)
{
  int off = compute_offset(i,j);
  matrix[off] = a;
}

void
ReplSCMatrix::accumulate_element(int i,int j,double a)
{
  int off = compute_offset(i,j);
  matrix[off] += a;
}

SCMatrix *
ReplSCMatrix::get_subblock(int br, int er, int bc, int ec)
{
  int nsrow = er-br+1;
  int nscol = ec-bc+1;

  if (nsrow > nrow() || nscol > ncol()) {
    ExEnv::errn() << indent << "ReplSCMatrix::get_subblock: trying to get too big a"
         << "subblock (" << nsrow << "," << nscol
         << ") from (" << nrow() << "," << ncol() << ")" << endl;
    abort();
  }
  
  RefSCDimension dnrow = (nsrow==nrow()) ? rowdim().pointer()
                                         : new SCDimension(nsrow);
  RefSCDimension dncol = (nscol==ncol()) ? coldim().pointer()
                                         : new SCDimension(nscol);

  SCMatrix * sb = kit()->matrix(dnrow,dncol);
  sb->assign(0.0);

  ReplSCMatrix *lsb =
    require_dynamic_cast(sb, "ReplSCMatrix::get_subblock");

  for (int i=0; i < nsrow; i++)
    for (int j=0; j < nscol; j++)
      lsb->rows[i][j] = rows[i+br][j+bc];
      
  return sb;
}

void
ReplSCMatrix::assign_subblock(SCMatrix*sb, int br, int er, int bc, int ec,
                              int source_br, int source_bc)
{
  ReplSCMatrix *lsb = require_dynamic_cast(sb,
                                      "ReplSCMatrix::assign_subblock");

  int nsrow = er-br+1;
  int nscol = ec-bc+1;

  if (nsrow > nrow() || nscol > ncol()) {
    ExEnv::errn() << indent
         << "ReplSCMatrix::assign_subblock: trying to assign too big a"
         << "subblock (" << nsrow << "," << nscol
         << ") to (" << nrow() << "," << ncol() << ")" << endl;;
    abort();
  }
  
  for (int i=0; i < nsrow; i++)
    for (int j=0; j < nscol; j++)
      rows[i+br][j+bc] = lsb->rows[source_br + i][source_bc + j];
}

void
ReplSCMatrix::accumulate_subblock(SCMatrix*sb, int br, int er, int bc, int ec,
                                  int source_br, int source_bc)
{
  ReplSCMatrix *lsb = require_dynamic_cast(sb,
                                      "ReplSCMatrix::accumulate_subblock");

  int nsrow = er-br+1;
  int nscol = ec-bc+1;

  if (nsrow > nrow() || nscol > ncol()) {
    ExEnv::errn() << indent
         << "ReplSCMatrix::accumulate_subblock: trying to accumulate to big a"
         << "subblock (" << nsrow << "," << nscol
         << ") to (" << nrow() << "," << ncol() << ")" << endl;
    abort();
  }
  
  for (int i=0; i < nsrow; i++)
    for (int j=0; j < nscol; j++)
      rows[i+br][j+bc] += lsb->rows[source_br + i][source_bc + j];
}

SCVector *
ReplSCMatrix::get_row(int i)
{
  if (i >= nrow()) {
    ExEnv::errn() << indent << "ReplSCMatrix::get_row: trying to get invalid row "
         << i << " max " << nrow() << endl;
    abort();
  }
  
  SCVector * v = kit()->vector(coldim());

  ReplSCVector *lv =
    require_dynamic_cast(v, "ReplSCMatrix::get_row");

  for (int j=0; j < ncol(); j++)
    lv->set_element(j,rows[i][j]);
      
  return v;
}

void
ReplSCMatrix::assign_row(SCVector *v, int i)
{
  if (i >= nrow()) {
    ExEnv::errn() << indent << "ReplSCMatrix::assign_row: trying to assign invalid row "
         << i << " max " << nrow() << endl;
    abort();
  }
  
  if (v->n() != ncol()) {
    ExEnv::errn() << indent << "ReplSCMatrix::assign_row: vector is wrong size, "
         << "is " << v->n() << ", should be " << ncol() << endl;
    abort();
  }
  
  ReplSCVector *lv =
    require_dynamic_cast(v, "ReplSCMatrix::assign_row");

  for (int j=0; j < ncol(); j++)
    rows[i][j] = lv->get_element(j);
}

void
ReplSCMatrix::accumulate_row(SCVector *v, int i)
{
  if (i >= nrow()) {
    ExEnv::errn() << indent
         << "ReplSCMatrix::accumulate_row: trying to accumulate invalid row "
         << i << " max " << nrow() << endl;
    abort();
  }
  
  if (v->n() != ncol()) {
    ExEnv::errn() << indent << "ReplSCMatrix::accumulate_row: vector is wrong size, "
         << "is " << v->n() << ", should be " << ncol() << endl;
    abort();
  }
  
  ReplSCVector *lv =
    require_dynamic_cast(v, "ReplSCMatrix::accumulate_row");

  for (int j=0; j < ncol(); j++)
    rows[i][j] += lv->get_element(j);
}

SCVector *
ReplSCMatrix::get_column(int i)
{
  if (i >= ncol()) {
    ExEnv::errn() << indent << "ReplSCMatrix::get_column: trying to get invalid column "
         << i << " max " << ncol() << endl;
    abort();
  }
  
  SCVector * v = kit()->vector(rowdim());

  ReplSCVector *lv =
    require_dynamic_cast(v, "ReplSCMatrix::get_column");

  for (int j=0; j < nrow(); j++)
    lv->set_element(j,rows[j][i]);
      
  return v;
}

void
ReplSCMatrix::assign_column(SCVector *v, int i)
{
  if (i >= ncol()) {
    ExEnv::errn() << indent
         << "ReplSCMatrix::assign_column: trying to assign invalid column "
         << i << " max " << ncol() << endl;
    abort();
  }
  
  if (v->n() != nrow()) {
    ExEnv::errn() << indent << "ReplSCMatrix::assign_column: vector is wrong size, "
         << "is " << v->n() << ", should be " << nrow() << endl;
    abort();
  }
  
  ReplSCVector *lv =
    require_dynamic_cast(v, "ReplSCMatrix::assign_column");

  for (int j=0; j < nrow(); j++)
    rows[j][i] = lv->get_element(j);
}

void
ReplSCMatrix::accumulate_column(SCVector *v, int i)
{
  if (i >= ncol()) {
    ExEnv::errn() << indent
         << "ReplSCMatrix::accumulate_column: trying to accumulate invalid"
         << " column" << i << " max " << ncol() << endl;
    abort();
  }
  
  if (v->n() != nrow()) {
    ExEnv::errn() << indent << "ReplSCMatrix::accumulate_column: vector is wrong size, "
         << "is " << v->n() << ", should be " << nrow() << endl;
    abort();
  }
  
  ReplSCVector *lv =
    require_dynamic_cast(v, "ReplSCMatrix::accumulate_column");

  for (int j=0; j < nrow(); j++)
    rows[j][i] += lv->get_element(j);
}

void
ReplSCMatrix::assign_val(double a)
{
  int n = d1->n() * d2->n();
  for (int i=0; i(a,name);
  ReplSCMatrix* lb = require_dynamic_cast(b,name);

  // make sure that the dimensions match
  if (!rowdim()->equiv(la->rowdim()) || !coldim()->equiv(lb->coldim()) ||
      !la->coldim()->equiv(lb->rowdim())) {
      ExEnv::errn() << indent
           << "ReplSCMatrix::accumulate_product_rr(SCMatrix*a,SCMatrix*b): "
           << "dimensions don't match" << endl;
      abort();
    }

#if 0
  cmat_transpose_matrix(lb->rows, la->ncol(), this->ncol());
  double** btrans;
  btrans = new double*[this->ncol()];
  btrans[0] = lb->rows[0];
  cmat_matrix_pointers(btrans,btrans[0],this->ncol(),la->ncol());

  Ref op = new SCElementDot(la->rows, btrans, la->ncol());
  element_op(op);

  cmat_transpose_matrix(btrans,this->ncol(),la->ncol());
  delete[] btrans;
#else
  int i,j,k;
  int ii,jj;

  int nr = la->nrow();
  int nc = lb->ncol();
  int ncc = la->ncol();

  if (nr==0 || nc==0 || ncc==0)
    return;
  
  int nproc = messagegrp()->n();
  int me = messagegrp()->me();
  int mod = nr%nproc;
  int nirow = nr/nproc + ((mod <= me) ? 0 : 1);
  int istart = (nr/nproc)*me + ((mod <= me) ? mod : me);
  int iend = istart+nirow;

  double ** ablock = cmat_new_square_matrix(D1);
  double ** bblock = cmat_new_square_matrix(D1);
  double ** cblock = cmat_new_square_matrix(D1);

  for (i=istart; i < iend; i += D1) {
    int ni = iend-i;
    if (ni > D1) ni = D1;
    
    for (j=0; j < nc; j += D1) {
      int nj = nc-j;
      if (nj > D1) nj = D1;

      memset(cblock[0], 0, sizeof(double)*D1*D1);

      for (k=0; k < ncc; k += D1) {
        int nk = ncc-k;
        if (nk > D1) nk = D1;

        copy_block(ablock, la->rows, i, ni, k, nk);
        copy_trans_block(bblock, lb->rows, j, nj, k, nk);
        mult_block(ablock, bblock, cblock, ni, nj, nk);
      }

      for (ii=0; ii < ni; ii++)
        for (jj=0; jj < nj; jj++)
          rows[i+ii][j+jj] += cblock[ii][jj];
    }
  }

  for (i=0; i < nproc; i++) {
    nirow = nr/nproc + ((mod <= i) ? 0 : 1);
    istart = (nr/nproc)*i + ((mod <= i) ? mod : i);
    if (!nirow)
      break;
    messagegrp()->bcast(rows[istart], nirow*nc, i);
  }

  cmat_delete_matrix(ablock);
  cmat_delete_matrix(bblock);
  cmat_delete_matrix(cblock);
        
#endif  
}

// does the outer product a x b.  this must have rowdim() == a->dim() and
// coldim() == b->dim()
void
ReplSCMatrix::accumulate_outer_product(SCVector*a,SCVector*b)
{
  const char* name = "ReplSCMatrix::accumulate_outer_product";
  // make sure that the arguments are of the correct type
  ReplSCVector* la = require_dynamic_cast(a,name);
  ReplSCVector* lb = require_dynamic_cast(b,name);

  // make sure that the dimensions match
  if (!rowdim()->equiv(la->dim()) || !coldim()->equiv(lb->dim())) {
      ExEnv::errn() << indent
           << "ReplSCMatrix::accumulate_outer_product(SCVector*a,SCVector*b): "
           << "dimensions don't match" << endl;
      abort();
    }

  int nr = a->n();
  int nc = b->n();
  int i, j;
  double* adat = la->vector;
  double* bdat = lb->vector;
  double** thisdat = rows;
  for (i=0; i(a,name);
  ReplSymmSCMatrix* lb = require_dynamic_cast(b,name);

  // make sure that the dimensions match
  if (!rowdim()->equiv(la->rowdim()) || !coldim()->equiv(lb->dim()) ||
      !la->coldim()->equiv(lb->dim())) {
      ExEnv::errn() << indent
           << "ReplSCMatrix::accumulate_product_rs(SCMatrix*a,SymmSCMatrix*b): "
           << "dimensions don't match" << endl;
      ExEnv::err0() << indent << "rowdim():" << endl;
      rowdim().print();
      ExEnv::err0() << indent << "coldim():" << endl;
      coldim().print();
      ExEnv::err0() << indent << "la->rowdim():" << endl;
      la->rowdim().print();
      ExEnv::err0() << indent << "la->coldim():" << endl;
      la->coldim().print();
      ExEnv::err0() << indent << "lb->dim():" << endl;
      lb->dim().print();
      abort();
    }

  double **cd = rows;
  double **ad = la->rows;
  double **bd = lb->rows;
  int ni = a->rowdim().n();
  int njk = b->dim().n();
  int i, j, k;
  for (i=0; i(a,name);
  ReplDiagSCMatrix* lb = require_dynamic_cast(b,name);

  // make sure that the dimensions match
  if (!rowdim()->equiv(la->rowdim()) || !coldim()->equiv(lb->dim()) ||
      !la->coldim()->equiv(lb->dim())) {
      ExEnv::errn() << indent
           << "ReplSCMatrix::accumulate_product_rd(SCMatrix*a,DiagSCMatrix*b): "
           << "dimensions don't match" << endl;
      abort();
    }

  double **cd = rows;
  double **ad = la->rows;
  double *bd = lb->matrix;
  int ni = a->rowdim().n();
  int nj = b->dim().n();
  int i, j;
  for (i=0; i(a,"ReplSCMatrix::accumulate");

  // make sure that the dimensions match
  if (!rowdim()->equiv(la->rowdim()) || !coldim()->equiv(la->coldim())) {
      ExEnv::errn() << indent << "ReplSCMatrix::accumulate(SCMatrix*a): "
           << "dimensions don't match" << endl;
      abort();
    }

  int nelem = this->ncol() * this->nrow();
  int i;
  for (i=0; imatrix[i];
}

void
ReplSCMatrix::accumulate(const SymmSCMatrix*a)
{
  // make sure that the arguments is of the correct type
  const ReplSymmSCMatrix* la
    = require_dynamic_cast(a,"ReplSCMatrix::accumulate");

  // make sure that the dimensions match
  if (!rowdim()->equiv(la->dim()) || !coldim()->equiv(la->dim())) {
      ExEnv::errn() << indent << "ReplSCMatrix::accumulate(SymmSCMatrix*a): "
           << "dimensions don't match" << endl;
      abort();
    }

  int n = this->ncol();
  double *dat = la->matrix;
  int i, j;
  for (i=0; i(a,"ReplSCMatrix::accumulate");

  // make sure that the dimensions match
  if (!rowdim()->equiv(la->dim()) || !coldim()->equiv(la->dim())) {
      ExEnv::errn() << indent << "ReplSCMatrix::accumulate(DiagSCMatrix*a): "
           << "dimensions don't match" << endl;
      abort();
    }

  int n = this->ncol();
  double *dat = la->matrix;
  int i;
  for (i=0; i(a,"ReplSCVector::accumulate");

  // make sure that the dimensions match
  if (!((rowdim()->equiv(la->dim()) && coldim()->n() == 1)
        || (coldim()->equiv(la->dim()) && rowdim()->n() == 1))) {
      ExEnv::errn() << indent << "ReplSCMatrix::accumulate(SCVector*a): "
           << "dimensions don't match" << endl;
      abort();
    }

  int n = this->ncol();
  int i;
  double *dat = la->vector;
  for (i=0; i(U,"ReplSCMatrix::svd_this");
  ReplSCMatrix* lV =
    require_dynamic_cast(V,"ReplSCMatrix::svd_this");
  ReplDiagSCMatrix* lsigma =
    require_dynamic_cast(sigma,"ReplSCMatrix::svd_this");

  RefSCDimension mdim = rowdim();
  RefSCDimension ndim = coldim();
  int m = mdim.n();
  int n = ndim.n();

  RefSCDimension pdim;
  if (m == n && m == sigma->dim().n())
    pdim = sigma->dim();
  else if (mequiv(lU->rowdim()) ||
      !mdim->equiv(lU->coldim()) ||
      !ndim->equiv(lV->rowdim()) ||
      !ndim->equiv(lV->coldim()) ||
      !pdim->equiv(sigma->dim())) {
      ExEnv::errn() << indent << "ReplSCMatrix: svd_this: dimension mismatch" << endl;
      abort();
    }

  // form a fortran style matrix for the SVD routines
  double *dA = new double[m*n];
  double *dU = new double[m*m];
  double *dV = new double[n*n];
  double *dsigma = new double[n];
  double *w = new double[(3*p-1>m)?(3*p-1):m];

  int i,j;
  for (i=0; irows[i][j];
        }
    }

  int three = 3;

  sing_(dU, &m, &three, dsigma, dV, &n, &three, dA, &m, &m, &n, w);

  for (i=0; irows[i][j] = dU[i + j*m];
        }
    }

  for (i=0; irows[i][j] = dV[i + j*n];
        }
    }

  for (i=0; imatrix[i] = dsigma[i];
    }

  delete[] dA;
  delete[] dU;
  delete[] dV;
  delete[] dsigma;
  delete[] w;
}

double
ReplSCMatrix::solve_this(SCVector*v)
{
  ReplSCVector* lv =
    require_dynamic_cast(v,"ReplSCMatrix::solve_this");
  
  // make sure that the dimensions match
  if (!rowdim()->equiv(lv->dim())) {
      ExEnv::errn() << indent << "ReplSCMatrix::solve_this(SCVector*v): "
           << "dimensions don't match" << endl;
      abort();
    }

  return cmat_solve_lin(rows,0,lv->vector,nrow());
}

void
ReplSCMatrix::schmidt_orthog(SymmSCMatrix *S, int nc)
{
  int i,j,ij;
  int m;

  ReplSymmSCMatrix* lS =
    require_dynamic_cast(S,"ReplSCMatrix::schmidt_orthog");
  
  // make sure that the dimensions match
  if (!rowdim()->equiv(lS->dim())) {
      ExEnv::errn() << indent << "ReplSCMatrix::schmidt_orthog(): "
           << "dimensions don't match" << endl;
      abort();
    }

#if 0
  cmat_schmidt(rows,lS->matrix,nrow(),nc);
#else
  int me = messagegrp()->me();
  int nproc = messagegrp()->n();
  int nr = nrow();
  
  double vtmp;
  double *v = new double[nr];
  double *cm = new double[nr];

  double **sblock = cmat_new_square_matrix(D1);
  
  int mod = nc%nproc;
  int ncoli = nc/nproc + (mod <= me ? 0 : 1);
  int cstart = (nc/nproc)*me + (mod <= me ? mod : me);
  int cend = cstart+ncoli;

  // copy my columns to a rows of temp matrix
  double **cols = cmat_new_rect_matrix(ncoli, nr);
  for (i=cstart; i < cend; i++)
    for (j=0; j < nr; j++)
      cols[i-cstart][j] = rows[j][i];
    
  for (m=0; m < nc; m++) {
    // who has this column
    for (i=0; i < nproc; i++) {
      int ni = nc/nproc + (mod <= i ? 0 : 1);
      int csi = (nc/nproc)*i + (mod <= i ? mod : i);
      if (m >= csi && m < csi+ni) {
        if (i==me)
          memcpy(cm, cols[m-csi], sizeof(double)*nr);
        messagegrp()->bcast(cm, nr, i);
        break;
      }
    }
    
    memset(v, 0, sizeof(double)*nr);
    
    for (i=ij=0; i < nr; i += D1) {
      int ni = nr-i;
      if (ni > D1) ni = D1;
      
      for (j=0; j < nr; j += D1, ij++) {
        if (ij%nproc != me)
          continue;

        int nj = nr-j;
        if (nj > D1) nj = D1;
        
        copy_sym_block(sblock, lS->rows, i, ni, j, nj);
        
        for (int ii=0; ii < ni; ii++)
          for (int jj=0; jj < nj; jj++)
            v[i+ii] += cm[j+jj]*sblock[ii][jj];
      }
    }

    messagegrp()->sum(v, nr);

    for (i=0,vtmp=0.0; i < nr; i++)
      vtmp += v[i]*cm[i];

    if (!vtmp) {
      ExEnv::errn() << "cmat_schmidt: bogus" << endl;
      abort();
    }

    if (vtmp < 1.0e-15)
      vtmp = 1.0e-15;

    vtmp = 1.0/sqrt(vtmp);
    
    for (i=0; i < nr; i++) {
      v[i] *= vtmp;
      cm[i] *= vtmp;
    }

    if (m < nc-1) {
      for (i=m+1; i < nc; i++) {
        if (i < cstart)
          continue;
        if (i >= cend)
          break;
        
        double *ci = cols[i-cstart];
        
        for (j=0,vtmp=0.0; j < nr; j++)
          vtmp += v[j] * ci[j];
        for (j=0; j < nr; j++)
          ci[j] -= vtmp * cm[j];
      }
    }

    // if I own cm then put it back into cols
    if (m >= cstart && m < cend)
      memcpy(cols[m-cstart], cm, sizeof(double)*nr);
  }

  // now collect columns again
  for (i=0; i < nproc; i++) {
    int ni = nc/nproc + (mod <= i ? 0 : 1);
    int csi = (nc/nproc)*i + (mod <= i ? mod : i);
    for (j=0; j < ni; j++) {
      if (i==me) {
        messagegrp()->bcast(cols[j], nr, i);
        for (int k=0; k < nr; k++)
          rows[k][j+csi] = cols[j][k];
      }
      else {
        messagegrp()->bcast(cm, nr, i);
        for (int k=0; k < nr; k++)
          rows[k][j+csi] = cm[k];
      }
    }
  }

  cmat_delete_matrix(sblock);
  cmat_delete_matrix(cols);
  delete[] v;
  delete[] cm;
#endif
}

int
ReplSCMatrix::schmidt_orthog_tol(SymmSCMatrix *S, double tol, double *res)
{
  ReplSymmSCMatrix* lS =
    require_dynamic_cast(S,"ReplSCMatrix::schmidt_orthog_tol");
  
  // make sure that the dimensions match
  if (!rowdim()->equiv(lS->dim())) {
      ExEnv::errn() << indent << "ReplSCMatrix::schmidt_orthog_tol(): " <<
          "dimensions don't match" << endl;
      abort();
    }

  int northog;

  if (messagegrp()->me() == 0) {
      northog = cmat_schmidt_tol(rows,lS->matrix,nrow(),ncol(),tol,res);
    }

  // make sure everybody ends up with the same data
  messagegrp()->bcast(northog);
  messagegrp()->bcast(*res);
  for (int i=0; ibcast(rows[i],ncol());
    }

  return northog;
}

void
ReplSCMatrix::element_op(const Ref& op)
{
  if (op->has_side_effects()) before_elemop();
  SCMatrixBlockListIter i;
  for (i = blocklist->begin(); i != blocklist->end(); i++) {
      op->process_base(i.block());
    }
  if (op->has_side_effects()) after_elemop();
  if (op->has_collect()) op->collect(messagegrp());
}

void
ReplSCMatrix::element_op(const Ref& op,
                          SCMatrix* m)
{
  ReplSCMatrix *lm
      = require_dynamic_cast(m,"ReplSCMatrix::element_op");

  if (!rowdim()->equiv(lm->rowdim()) || !coldim()->equiv(lm->coldim())) {
      ExEnv::errn() << indent << "ReplSCMatrix: bad element_op" << endl;
      abort();
    }
  if (op->has_side_effects()) before_elemop();
  if (op->has_side_effects_in_arg()) lm->before_elemop();
  SCMatrixBlockListIter i, j;
  for (i = blocklist->begin(), j = lm->blocklist->begin();
       i != blocklist->end();
       i++, j++) {
      op->process_base(i.block(), j.block());
    }
  if (op->has_side_effects()) after_elemop();
  if (op->has_side_effects_in_arg()) lm->after_elemop();
  if (op->has_collect()) op->collect(messagegrp());
}

void
ReplSCMatrix::element_op(const Ref& op,
                          SCMatrix* m,SCMatrix* n)
{
  ReplSCMatrix *lm
      = require_dynamic_cast(m,"ReplSCMatrix::element_op");
  ReplSCMatrix *ln
      = require_dynamic_cast(n,"ReplSCMatrix::element_op");

  if (!rowdim()->equiv(lm->rowdim()) || !coldim()->equiv(lm->coldim()) ||
      !rowdim()->equiv(ln->rowdim()) || !coldim()->equiv(ln->coldim())) {
      ExEnv::errn() << indent << "ReplSCMatrix: bad element_op" << endl;
      abort();
    }
  if (op->has_side_effects()) before_elemop();
  if (op->has_side_effects_in_arg1()) lm->before_elemop();
  if (op->has_side_effects_in_arg2()) ln->before_elemop();
  SCMatrixBlockListIter i, j, k;
  for (i = blocklist->begin(),
           j = lm->blocklist->begin(),
           k = ln->blocklist->begin();
       i != blocklist->end();
       i++, j++, k++) {
      op->process_base(i.block(), j.block(), k.block());
    }
  if (op->has_side_effects()) after_elemop();
  if (op->has_side_effects_in_arg1()) lm->after_elemop();
  if (op->has_side_effects_in_arg2()) ln->after_elemop();
  if (op->has_collect()) op->collect(messagegrp());
}

// from Ed Seidl at the NIH
void
ReplSCMatrix::vprint(const char *title, ostream& os, int prec) const
{
  int ii,jj,kk,nn;
  int i,j;
  int lwidth,width;
  double max=this->maxabs();

  if (messagegrp()->me() != 0) return;

  max = (max==0.0) ? 1.0 : log10(max);
  if (max < 0.0) max=1.0;

  lwidth = prec + 5 + (int) max;
  width = 75/(lwidth+SCFormIO::getindent(os));

  os.setf(ios::fixed,ios::floatfield); os.precision(prec);
  os.setf(ios::right,ios::adjustfield);

  if (title)
    os << endl << indent << title << endl;
  else
    os << endl;

  if (nrow()==0 || ncol()==0) {
    os << indent << "empty matrix" << endl;
    return;
  }

  for (ii=jj=0;;) {
    ii++; jj++;
    kk=width*jj;
    nn = (ncol() > kk) ? kk : ncol();

    // print column indices
    os << indent;
    for (i=ii; i <= nn; i++)
      os << setw(lwidth) << i;
    os << endl;

    // print the rows
    for (i=0; i < nrow() ; i++) {
      os << setw(5) << i+1;
      for (j=ii-1; j < nn; j++)
        os << setw(lwidth) << rows[i][j];
      os << endl;
    }
    os << endl;

    if (ncol() <= kk) {
      os.flush();
      return;
    }

    ii=kk;
  }
}

Ref
ReplSCMatrix::local_blocks(SCMatrixSubblockIter::Access access)
{
  return new ReplSCMatrixListSubblockIter(access, blocklist,
                                          messagegrp(),
                                          matrix, d1->n()*d2->n());
}

Ref
ReplSCMatrix::all_blocks(SCMatrixSubblockIter::Access access)
{
  if (access == SCMatrixSubblockIter::Write) {
      ExEnv::errn() << indent << "ReplSCMatrix::all_blocks: "
           << "Write access permitted for local blocks only"
           << endl;
      abort();
    }
  Ref allblocklist = new SCMatrixBlockList();
  allblocklist->insert(new SCMatrixRectSubBlock(0, d1->n(), d1->n(),
                                                0, d2->n(), matrix));
  return new ReplSCMatrixListSubblockIter(access, allblocklist,
                                          messagegrp(),
                                          matrix, d1->n()*d2->n());
}

Ref
ReplSCMatrix::skit()
{
  return dynamic_cast(kit().pointer());
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/replsymm.cc�����������������������������������������������������������0000644�0013352�0000144�00000073422�07731623427�017631� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// replsymm.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 

#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

/////////////////////////////////////////////////////////////////////////////
// ReplSymmSCMatrix member functions

static ClassDesc ReplSymmSCMatrix_cd(
  typeid(ReplSymmSCMatrix),"ReplSymmSCMatrix",1,"public SymmSCMatrix",
  0, 0, 0);

static double **
init_symm_rows(double *data, int n)
{
  double** r = new double*[n];
  for (int i=0; in();

  matrix = new double[n*(n+1)>>1];
  rows = init_symm_rows(matrix,n);

  init_blocklist();
}

void
ReplSymmSCMatrix::before_elemop()
{
  // zero out the blocks not in my block list
  int i, j, index;
  int nproc = messagegrp()->n();
  int me = messagegrp()->me();
  for (i=0, index=0; iblocks()->nblock(); i++) {
      for (j=0; j<=i; j++, index++) {
          if (index%nproc == me) continue;
          for (int ii=d->blocks()->start(i); iiblocks()->fence(i); ii++) {
              for (int jj=d->blocks()->start(j);
                   jj < d->blocks()->fence(j) && jj <= ii;
                   jj++) {
                  matrix[(ii*(ii+1)>>1) + jj] = 0.0;
                }
            }
        }
    }
}

void
ReplSymmSCMatrix::after_elemop()
{
  messagegrp()->sum(matrix, d->n()*(d->n()+1)>>1);
}

void
ReplSymmSCMatrix::init_blocklist()
{
  int i, j, index;
  int nproc = messagegrp()->n();
  int me = messagegrp()->me();
  blocklist = new SCMatrixBlockList;
  for (i=0, index=0; iblocks()->nblock(); i++) {
      for (j=0; j<=i; j++, index++) {
          if (index%nproc != me) continue;
          blocklist->insert(
              new SCMatrixLTriSubBlock(d->blocks()->start(i),
                                       d->blocks()->fence(i),
                                       d->blocks()->start(j),
                                       d->blocks()->fence(j),
                                       matrix));
        }
    }
}

ReplSymmSCMatrix::~ReplSymmSCMatrix()
{
  if (matrix) delete[] matrix;
  if (rows) delete[] rows;
}

int
ReplSymmSCMatrix::compute_offset(int i,int j) const
{
  if (i<0 || j<0 || i>=d->n() || j>=d->n()) {
      ExEnv::errn() << indent << "ReplSymmSCMatrix: index out of bounds\n";
      abort();
    }
  return ij_offset(i,j);
}

double
ReplSymmSCMatrix::get_element(int i,int j) const
{
  return matrix[compute_offset(i,j)];
}

void
ReplSymmSCMatrix::set_element(int i,int j,double a)
{
  matrix[compute_offset(i,j)] = a;
}

void
ReplSymmSCMatrix::accumulate_element(int i,int j,double a)
{
  matrix[compute_offset(i,j)] += a;
}

SCMatrix *
ReplSymmSCMatrix::get_subblock(int br, int er, int bc, int ec)
{
  int nsrow = er-br+1;
  int nscol = ec-bc+1;

  if (nsrow > n() || nscol > n()) {
    ExEnv::errn() << indent
         << "ReplSymmSCMatrix::get_subblock: trying to get too big a "
         << "subblock (" << nsrow << "," << nscol
         << ") from (" << n() << "," << n() << ")\n";
    abort();
  }
  
  RefSCDimension dnrow = (nsrow==n()) ? dim().pointer():new SCDimension(nsrow);
  RefSCDimension dncol = (nscol==n()) ? dim().pointer():new SCDimension(nscol);

  SCMatrix * sb = kit()->matrix(dnrow,dncol);
  sb->assign(0.0);

  ReplSCMatrix *lsb =
    require_dynamic_cast(sb, "ReplSymmSCMatrix::get_subblock");

  for (int i=0; i < nsrow; i++)
    for (int j=0; j < nscol; j++)
      lsb->rows[i][j] = get_element(i+br,j+bc);
      
  return sb;
}

SymmSCMatrix *
ReplSymmSCMatrix::get_subblock(int br, int er)
{
  int nsrow = er-br+1;

  if (nsrow > n()) {
    ExEnv::errn() << indent
         << "ReplSymmSCMatrix::get_subblock: trying to get too big a "
         << "subblock (" << nsrow << "," << nsrow
         << ") from (" << n() << "," << n() << ")\n";
    abort();
  }
  
  RefSCDimension dnrow = new SCDimension(nsrow);

  SymmSCMatrix * sb = kit()->symmmatrix(dnrow);
  sb->assign(0.0);

  ReplSymmSCMatrix *lsb =
    require_dynamic_cast(sb, "ReplSymmSCMatrix::get_subblock");

  for (int i=0; i < nsrow; i++)
    for (int j=0; j <= i; j++)
      lsb->rows[i][j] = get_element(i+br,j+br);
      
  return sb;
}

void
ReplSymmSCMatrix::assign_subblock(SCMatrix*sb, int br, int er, int bc, int ec)
{
  ReplSCMatrix *lsb = require_dynamic_cast(sb,
                                      "ReplSCMatrix::assign_subblock");

  int nsrow = er-br+1;
  int nscol = ec-bc+1;

  if (nsrow > n() || nscol > n()) {
    ExEnv::errn() << indent
         << "ReplSymmSCMatrix::assign_subblock: trying to assign too big a "
         << "subblock (" << nsrow << "," << nscol
         << ") to (" << n() << "," << n() << ")\n";
    abort();
  }
  
  for (int i=0; i < nsrow; i++)
    for (int j=0; j < nscol; j++)
      set_element(i+br,j+bc,lsb->rows[i][j]);
}

void
ReplSymmSCMatrix::assign_subblock(SymmSCMatrix*sb, int br, int er)
{
  ReplSymmSCMatrix *lsb = require_dynamic_cast(sb,
                                      "ReplSymmSCMatrix::assign_subblock");

  int nsrow = er-br+1;

  if (nsrow > n()) {
    ExEnv::errn() << indent
         << "ReplSymmSCMatrix::assign_subblock: trying to assign too big a "
         << "subblock (" << nsrow << "," << nsrow
         << ") to (" << n() << "," << n() << ")\n";
    abort();
  }
  
  for (int i=0; i < nsrow; i++)
    for (int j=0; j <= i; j++)
      set_element(i+br,j+br,lsb->rows[i][j]);
}

void
ReplSymmSCMatrix::accumulate_subblock(SCMatrix*sb, int br, int er, int bc, int ec)
{
  ReplSCMatrix *lsb = require_dynamic_cast(sb,
                                  "ReplSymmSCMatrix::accumulate_subblock");

  int nsrow = er-br+1;
  int nscol = ec-bc+1;

  if (nsrow > n() || nscol > n()) {
    ExEnv::errn() << indent << "ReplSymmSCMatrix::accumulate_subblock: "
         << "trying to accumulate too big a "
         << "subblock (" << nsrow << "," << nscol
         << ") to (" << n() << "," << n() << ")\n";
    abort();
  }
  
  for (int i=0; i < nsrow; i++)
    for (int j=0; j < nscol; j++)
      set_element(i+br,j+br,get_element(i+br,j+br)+lsb->rows[i][j]);
}

void
ReplSymmSCMatrix::accumulate_subblock(SymmSCMatrix*sb, int br, int er)
{
  ReplSCMatrix *lsb = require_dynamic_cast(sb,
                                  "ReplSymmSCMatrix::accumulate_subblock");

  int nsrow = er-br+1;

  if (nsrow > n()) {
    ExEnv::errn() << indent << "ReplSymmSCMatrix::accumulate_subblock: trying to "
         << "accumulate too big a "
         << "subblock (" << nsrow << "," << nsrow
         << ") to (" << n() << "," << n() << ")\n";
    abort();
  }
  
  for (int i=0; i < nsrow; i++)
    for (int j=0; j <= i; j++)
      set_element(i+br,j+br,get_element(i+br,j+br)+lsb->rows[i][j]);
}

SCVector *
ReplSymmSCMatrix::get_row(int i)
{
  if (i >= n()) {
    ExEnv::errn() << indent << "ReplSymmSCMatrix::get_row: trying to get invalid row "
         << i << " max " << n() << endl;
    abort();
  }
  
  SCVector * v = kit()->vector(dim());

  ReplSCVector *lv =
    require_dynamic_cast(v, "ReplSymmSCMatrix::get_row");

  for (int j=0; j < n(); j++)
    lv->set_element(j,get_element(i,j));
      
  return v;
}

void
ReplSymmSCMatrix::assign_row(SCVector *v, int i)
{
  if (i >= n()) {
    ExEnv::errn() << indent
         << "ReplSymmSCMatrix::assign_row: trying to assign invalid row "
         << i << " max " << n() << endl;
    abort();
  }
  
  if (v->n() != n()) {
    ExEnv::errn() << indent << "ReplSymmSCMatrix::assign_row: vector is wrong size, "
         << "is " << v->n() << ", should be " << n() << endl;
    abort();
  }
  
  ReplSCVector *lv =
    require_dynamic_cast(v, "ReplSymmSCMatrix::assign_row");

  for (int j=0; j < n(); j++)
    set_element(i,j,lv->get_element(j));
}

void
ReplSymmSCMatrix::accumulate_row(SCVector *v, int i)
{
  if (i >= n()) {
    ExEnv::errn() << indent
         << "ReplSymmSCMatrix::accumulate_row: trying to assign invalide row "
         << i << " max " << n() << endl;
    abort();
  }
  
  if (v->n() != n()) {
    ExEnv::errn() << indent
         << "ReplSymmSCMatrix::accumulate_row: vector is wrong size, "
         << "is " << v->n() << ", should be " << n() << endl;
    abort();
  }
  
  ReplSCVector *lv =
    require_dynamic_cast(v, "ReplSymmSCMatrix::accumulate_row");

  for (int j=0; j < n(); j++)
    set_element(i,j,get_element(i,j)+lv->get_element(j));
}

void
ReplSymmSCMatrix::assign_val(double val)
{
  int n = (d->n()*(d->n()+1))/2;
  for (int i=0; i(m);
  if (lm && dim()->equiv(lm->dim())) {
      int d = i_offset(n());
      memcpy(matrix, lm->matrix, sizeof(double)*d);
    }
  else
      SymmSCMatrix::assign(m);
}

void
ReplSymmSCMatrix::assign_p(const double*m)
{
  int d = i_offset(n());
  memcpy(matrix, m, sizeof(double)*d);
}

void
ReplSymmSCMatrix::assign_pp(const double**m)
{
  for (int i=0; i < n(); i++)
      for (int j=0; j <= i; j++)
          rows[i][j] = m[i][j];
}

void
ReplSymmSCMatrix::scale(double s)
{
  int nelem = i_offset(n());
  for (int i=0; i < nelem; i++) matrix[i] *= s;
}

void
ReplSymmSCMatrix::accumulate(const SymmSCMatrix*a)
{
  // make sure that the arguments is of the correct type
  const ReplSymmSCMatrix* la
    = require_dynamic_cast(a,"ReplSymmSCMatrix::accumulate");

  // make sure that the dimensions match
  if (!dim()->equiv(la->dim())) {
      ExEnv::errn() << indent << "ReplSymmSCMatrix::accumulate(SCMatrix*a): "
           << "dimensions don't match\n";
      abort();
    }

  int nelem = (this->n() * (this->n() + 1))/2;
  for (int i=0; imatrix[i];
}

double
ReplSymmSCMatrix::invert_this()
{
  if (messagegrp()->n() == 1)
      return cmat_invert(rows,1,n());
  else {
      RefDiagSCMatrix refa = kit()->diagmatrix(d);
      RefSCMatrix refb = kit()->matrix(d,d);
      diagonalize(refa.pointer(),refb.pointer());
      double determ = 1.0;
      for (int i=0; in(); i++) {
          double val = refa->get_element(i);
          determ *= val;
        }
      Ref op = new SCElementInvert(1.0e-12);
      refa->element_op(op.pointer());
      assign(0.0);
      accumulate_transform(refb.pointer(), refa.pointer());
      return determ;
    }
}

double
ReplSymmSCMatrix::determ_this()
{
  if (messagegrp()->n() == 1)
      return cmat_determ(rows,1,n());
  else {
      RefDiagSCMatrix refa = kit()->diagmatrix(d);
      RefSCMatrix refb = kit()->matrix(d,d);
      diagonalize(refa.pointer(),refb.pointer());
      double determ = 1.0;
      for (int i=0; in(); i++) {
          double val = refa->get_element(i);
          determ *= val;
        }
      return determ;
    }
}

double
ReplSymmSCMatrix::trace()
{
  double ret=0;
  for (int i=0; i < n(); i++) ret += rows[i][i];
  return ret;
}

double
ReplSymmSCMatrix::solve_this(SCVector*v)
{
  ReplSCVector* lv =
    require_dynamic_cast(v,"ReplSymmSCMatrix::solve_this");
  
  // make sure that the dimensions match
  if (!dim()->equiv(lv->dim())) {
      ExEnv::errn() << indent << "ReplSymmSCMatrix::solve_this(SCVector*v): "
           << "dimensions don't match\n";
      abort();
    }

  return cmat_solve_lin(rows,1,lv->vector,n());
}

void
ReplSymmSCMatrix::gen_invert_this()
{
  RefSCMatrix evecs = kit()->matrix(dim(),dim());
  RefDiagSCMatrix evals = kit()->diagmatrix(dim());

  const char *name = "ReplSymmSCMatrix::gen_invert_this";
  ReplDiagSCMatrix *levals = require_dynamic_cast(evals,name);
  ReplSCMatrix *levecs = require_dynamic_cast(evecs,name);

  this->diagonalize(evals.pointer(), evecs.pointer());

  for (int i=0; i < n(); i++) {
      if (fabs(levals->matrix[i]) > 1.0e-8)
          levals->matrix[i] = 1.0/levals->matrix[i];
      else
          levals->matrix[i] = 0;
    }

  assign(0.0);
  accumulate_transform(levecs, levals);
}

void
ReplSymmSCMatrix::diagonalize(DiagSCMatrix*a,SCMatrix*b)
{
  int i;
  
  const char* name = "ReplSymmSCMatrix::diagonalize";
  // make sure that the arguments is of the correct type
  ReplDiagSCMatrix* la = require_dynamic_cast(a,name);
  ReplSCMatrix* lb = require_dynamic_cast(b,name);

  if (!dim()->equiv(la->dim()) ||
      !dim()->equiv(lb->coldim()) || !dim()->equiv(lb->rowdim())) {
      ExEnv::errn() << indent
           << "ReplSymmSCMatrix::diagonalize(DiagSCMatrix*a,SCMatrix*b): "
           << "bad dims\n";
      abort();
    }

  // This sets up the index list of columns to be stored on this node
  int n = dim()->n();
  int me = messagegrp()->me();
  int nproc = messagegrp()->n();

  // if there are fewer vectors than processors, do serial diagonalization
  if (n < nproc || nproc==1) {
      double *eigvals = la->matrix;
      double **eigvecs = lb->rows;
      cmat_diag(rows, eigvals, eigvecs, n, 1, 1.0e-15);
    }
  else {
      int nvec = n/nproc + (me<(n%nproc)?1:0);
      int mvec = n/nproc + ((n%nproc) ? 1 : 0);
      
      int *ivec = new int[nvec];
      for (i=0; iassign(0.0);

      for (i=0; i < nvec; i++) {
          int c = ivec[i];
          int j;
          for (j=0; j <= c; j++)
              rect[i][j] = rows[c][j];
          for (; j < n; j++)
              rect[i][j] = rows[j][c];
        }
  
      dist_diagonalize(n, nvec, rect[0], eigvals, eigvecs[0], messagegrp());

      la->assign(eigvals);
      delete[] eigvals;

      int *tivec = new int [mvec];
      for (i=0; i < nproc; i++) {
          int tnvec;
          
          if (i==me) {
              messagegrp()->bcast(nvec, me);
              messagegrp()->bcast(eigvecs[0], n*nvec, me);
              messagegrp()->bcast(ivec, nvec, me);
              tnvec = nvec;
              memcpy(tivec, ivec, sizeof(int)*nvec);
              memcpy(rect[0], eigvecs[0], sizeof(double)*n*nvec);
            }
          else {
              messagegrp()->bcast(tnvec, i);
              messagegrp()->bcast(rect[0], n*tnvec, i);
              messagegrp()->bcast(tivec, tnvec, i);
            }

          for (int j=0; j < tnvec; j++) {
              int c = tivec[j];
              for (int k=0; k < n; k++)
                  lb->rows[k][c] = rect[j][k];
            }
        }

      delete[] ivec;
      delete[] tivec;
      cmat_delete_matrix(eigvecs);
      cmat_delete_matrix(rect);
    }
}

// computes this += a * a.t
void
ReplSymmSCMatrix::accumulate_symmetric_product(SCMatrix*a)
{
  // make sure that the argument is of the correct type
  ReplSCMatrix* la
    = require_dynamic_cast(a,"ReplSymmSCMatrix::"
                                          "accumulate_symmetric_product");

  if (!dim()->equiv(la->rowdim())) {
      ExEnv::errn() << indent << "ReplSymmSCMatrix::"
           << "accumulate_symmetric_product(SCMatrix*a): bad dim\n";
      abort();
    }

  cmat_symmetric_mxm(rows,n(),la->rows,la->ncol(),1);
}

// computes this += a + a.t
void
ReplSymmSCMatrix::accumulate_symmetric_sum(SCMatrix*a)
{
  // make sure that the argument is of the correct type
  ReplSCMatrix* la
    = require_dynamic_cast(a,"ReplSymmSCMatrix::"
                                          "accumulate_symmetric_sum");

  if (!dim()->equiv(la->rowdim()) || !dim()->equiv(la->coldim())) {
      ExEnv::errn() << indent << "ReplSymmSCMatrix::"
           << "accumulate_symmetric_sum(SCMatrix*a): bad dim\n";
      abort();
    }

  int n = dim().n();
  double** tdat = this->rows;
  double** adat = la->rows;
  for (int i=0; i(a,"ReplSymmSCMatrix::"
                                      "accumulate_symmetric_outer_product");

  if (!dim()->equiv(la->dim())) {
      ExEnv::errn() << indent << "ReplSymmSCMatrix::"
           << "accumulate_symmetric_outer_product(SCMatrix*a): bad dim\n";
      abort();
    }

  int n = dim().n();
  double** tdat = this->rows;
  double* adat = la->vector;
  for (int i=0; i(a,"%s::accumulate_transform",
                                      class_name());
  ReplSymmSCMatrix*lb = require_dynamic_cast(
      b,"%s::accumulate_transform", class_name());

  // check the dimensions
  if (t == SCMatrix::NormalTransform) {
    if (!dim()->equiv(la->rowdim()) || !lb->dim()->equiv(la->coldim())) {
      ExEnv::errn() << indent << "ReplSymmSCMatrix::accumulate_transform: bad dim\n";
      abort();
    }

    nc = lb->n();
    nr = la->nrow();
  } else {
    if (!dim()->equiv(la->coldim()) || !lb->dim()->equiv(la->rowdim())) {
      ExEnv::errn() << indent << "ReplSymmSCMatrix::accumulate_transform: bad dim\n";
      abort();
    }

    nc = lb->n();
    nr = la->ncol();
  }

  if (nr==0 || nc==0)
    return;
  
  int nproc = messagegrp()->n();

  double **ablock = cmat_new_square_matrix(D1);
  double **bblock = cmat_new_square_matrix(D1);
  double **cblock = cmat_new_square_matrix(D1);

  // if one processor then minimize the amount of memory used
  if (nproc == 1) {
    double **temp = cmat_new_rect_matrix(D1,nc);

    for (i=0; i < nr; i += D1) {
      int ni = nr-i;
      if (ni > D1) ni = D1;

      memset(temp[0], 0, sizeof(double)*D1*nc);

      for (j=0; j < nc; j+= D1) {
        int nj = nc-j;
        if (nj > D1) nj = D1;

        for (k=0; k < nc; k += D1) {
        
          int nk = nc-k;
          if (nk > D1) nk = D1;

          if (t == SCMatrix::NormalTransform)
            copy_block(ablock, la->rows, i, ni, k, nk);
          else
            copy_trans_block(ablock, la->rows, i, ni, k, nk);
          
          copy_sym_block(bblock, lb->rows, j, nj, k, nk);
          copy_block(cblock, temp, 0, ni, j, nj);
          mult_block(ablock, bblock, cblock, ni, nj, nk);
          return_block(temp, cblock, 0, ni, j, nj);
        }
      }

      // now do ab * a~
      for (j=0; j <= i; j+= D1) {
        int nj = nr-j;
        if (nj > D1) nj = D1;

        memset(cblock[0], 0, sizeof(double)*D1*D1);
      
        for (k=0; k < nc; k += D1) {
        
          int nk = nc-k;
          if (nk > D1) nk = D1;

          copy_block(ablock, temp, 0, ni, k, nk);
          if (t == SCMatrix::NormalTransform)
            copy_block(bblock, la->rows, j, nj, k, nk);
          else
            copy_trans_block(bblock, la->rows, j, nj, k, nk);
          
          mult_block(ablock, bblock, cblock, ni, nj, nk);
        }

        // copy cblock(i,j) into result
        if (j==i) {
          for (ii=0; ii < ni; ii++)
            for (jj=0; jj <= ii; jj++)
              rows[i+ii][j+jj] += cblock[ii][jj];
        } else {
          for (ii=0; ii < ni; ii++)
            for (jj=0; jj < nj; jj++)
              rows[i+ii][j+jj] += cblock[ii][jj];
        }
      }
    }

    cmat_delete_matrix(temp);
  }

  // this version requires a full temp matrix be kept
  else {
    int me = messagegrp()->me();
    int mod = nr%nproc;
    int njrow = nr/nproc + ((mod <= me) ? 0 : 1);
    int jstart = (nr/nproc)*me + ((mod <= me) ? mod : me);
    int jend = jstart+njrow;

    double **temp = cmat_new_rect_matrix(nr,nc);
    memset(temp[0], 0, sizeof(double)*nr*nc);
    
    for (i=0; i < nc; i += D1) {
      int ni = nc-i;
      if (ni > D1) ni = D1;

      for (k=0; k < nc; k += D1) {
        int nk = nc-k;
        if (nk > D1) nk = D1;
          
        copy_sym_block(ablock, lb->rows, i, ni, k, nk);

        for (j=jstart; j < jend; j += D1) {
          int nj = jend-j;
          if (nj > D1) nj = D1;
          
          if (t == SCMatrix::NormalTransform)
            copy_block(bblock, la->rows, j, nj, k, nk);
          else
            copy_trans_block(bblock, la->rows, j, nj, k, nk);

          memset(cblock[0], 0, sizeof(double)*D1*D1);
          mult_block(ablock, bblock, cblock, ni, nj, nk);

          for (jj=0; jj < nj; jj++)
            for (ii=0; ii < ni; ii++)
              temp[j+jj][i+ii] += cblock[ii][jj];
        }
      }
    }

    for (i=0; i < nproc; i++) {
      njrow = nr/nproc + ((mod <= i) ? 0 : 1);
      jstart = (nr/nproc)*i + ((mod <= i) ? mod : i);
      if (!njrow)
        break;
      messagegrp()->bcast(temp[jstart], njrow*nc, i);
    }

    int ind=0;
    for (i=0; i < nr; i += D1) {
      int ni = nr-i;
      if (ni > D1) ni = D1;
        
      for (j=0; j <= i; j += D1, ind++) {
        if (ind%nproc != me)
          continue;
        
        int nj = nr-j;
        if (nj > D1) nj = D1;
        
        memset(cblock[0], 0, sizeof(double)*D1*D1);
      
        for (k=0; k < nc; k += D1) {
          int nk = nc-k;
          if (nk > D1) nk = D1;
            
          if (t == SCMatrix::NormalTransform)
            copy_block(ablock, la->rows, i, ni, k, nk);
          else
            copy_trans_block(ablock, la->rows, i, ni, k, nk);
          copy_block(bblock, temp, j, nj, k, nk);
          mult_block(ablock, bblock, cblock, ni, nj, nk);
        }

        if (i==j) {
          for (ii=0; ii < ni; ii++)
            for (jj=0; jj <= ii; jj++)
              rows[i+ii][j+jj] += cblock[ii][jj];
        } else {
          for (ii=0; ii < ni; ii++)
            for (jj=0; jj < nj; jj++)
              rows[i+ii][j+jj] += cblock[ii][jj];
        }
      }
    }
    
    ind=0;
    for (i=0; i < nr; i += D1) {
      int ni = nr-i;
      if (ni > D1) ni = D1;

      for (j=0; j <= i; j += D1, ind++) {
        int nj = nr-j;
        if (nj > D1) nj = D1;

        int proc = ind%nproc;

        if (proc==me)
          copy_sym_block(ablock, rows, i, ni, j, nj);
          
        messagegrp()->bcast(ablock[0], D1*D1, proc);

        if (i==j) {
          for (ii=0; ii < ni; ii++)
            for (jj=0; jj <= ii; jj++)
              rows[i+ii][j+jj] = ablock[ii][jj];
        } else {
          for (ii=0; ii < ni; ii++)
            for (jj=0; jj < nj; jj++)
              rows[i+ii][j+jj] = ablock[ii][jj];
        }
      }
    }

    cmat_delete_matrix(temp);
  }

  cmat_delete_matrix(ablock);
  cmat_delete_matrix(bblock);
  cmat_delete_matrix(cblock);
}

// this += a * b * transpose(a)
void
ReplSymmSCMatrix::accumulate_transform(SCMatrix*a,DiagSCMatrix*b,
                                       SCMatrix::Transform t)
{
  // do the necessary castdowns
  ReplSCMatrix*la
    = require_dynamic_cast(a,"%s::accumulate_transform",
                                      class_name());
  ReplDiagSCMatrix*lb
    = require_dynamic_cast(b,"%s::accumulate_transform",
                                          class_name());

  // check the dimensions
  if (!dim()->equiv(la->rowdim()) || !lb->dim()->equiv(la->coldim())) {
      ExEnv::errn() << indent << "ReplSymmSCMatrix::accumulate_transform: bad dim\n";
      abort();
    }

  cmat_transform_diagonal_matrix(rows,n(),lb->matrix,lb->n(),la->rows,1);
}

void
ReplSymmSCMatrix::accumulate_transform(SymmSCMatrix*a,SymmSCMatrix*b)
{
  SymmSCMatrix::accumulate_transform(a,b);
}

double
ReplSymmSCMatrix::scalar_product(SCVector*a)
{
  // make sure that the argument is of the correct type
  ReplSCVector* la
    = require_dynamic_cast(a,"ReplSCVector::scalar_product");

  // make sure that the dimensions match
  if (!dim()->equiv(la->dim())) {
      ExEnv::errn() << indent << "ReplSCVector::scale_product(SCVector*a): "
           << "dimensions don't match\n";
      abort();
    }

  int nelem = n();
  double* adat = la->vector;
  double result = 0.0;
  for (int i=0; i& op)
{
  if (op->has_side_effects()) before_elemop();
  scmat_perform_op_on_blocks(op, blocklist);
  if (op->has_side_effects()) after_elemop();
  if (op->has_collect()) op->collect(messagegrp());
}

void
ReplSymmSCMatrix::element_op(const Ref& op,
                              SymmSCMatrix* m)
{
  ReplSymmSCMatrix *lm
      = require_dynamic_cast(m,"ReplSymSCMatrix::element_op");

  if (!dim()->equiv(lm->dim())) {
      ExEnv::errn() << indent << "ReplSymmSCMatrix: bad element_op\n";
      abort();
    }
  if (op->has_side_effects()) before_elemop();
  if (op->has_side_effects_in_arg()) lm->before_elemop();
  SCMatrixBlockListIter i, j;
  for (i = blocklist->begin(), j = lm->blocklist->begin();
       i != blocklist->end();
       i++, j++) {
      op->process_base(i.block(), j.block());
    }
  if (op->has_side_effects()) after_elemop();
  if (op->has_side_effects_in_arg()) lm->after_elemop();
  if (op->has_collect()) op->collect(messagegrp());
}

void
ReplSymmSCMatrix::element_op(const Ref& op,
                              SymmSCMatrix* m,SymmSCMatrix* n)
{
  ReplSymmSCMatrix *lm
      = require_dynamic_cast(m,"ReplSymSCMatrix::element_op");
  ReplSymmSCMatrix *ln
      = require_dynamic_cast(n,"ReplSymSCMatrix::element_op");

  if (!dim()->equiv(lm->dim()) || !dim()->equiv(ln->dim())) {
      ExEnv::errn() << indent << "ReplSymmSCMatrix: bad element_op\n";
      abort();
    }
  if (op->has_side_effects()) before_elemop();
  if (op->has_side_effects_in_arg1()) lm->before_elemop();
  if (op->has_side_effects_in_arg2()) ln->before_elemop();
  SCMatrixBlockListIter i, j, k;
  for (i = blocklist->begin(),
           j = lm->blocklist->begin(),
           k = ln->blocklist->begin();
       i != blocklist->end();
       i++, j++, k++) {
      op->process_base(i.block(), j.block(), k.block());
    }
  if (op->has_side_effects()) after_elemop();
  if (op->has_side_effects_in_arg1()) lm->after_elemop();
  if (op->has_side_effects_in_arg2()) ln->after_elemop();
  if (op->has_collect()) op->collect(messagegrp());
}

// from Ed Seidl at the NIH (with a bit of hacking)
void
ReplSymmSCMatrix::vprint(const char *title, ostream& os, int prec) const
{
  int ii,jj,kk,nn;
  int i,j;
  int lwidth,width;
  double max=this->maxabs();

  if (messagegrp()->me() != 0) return;

  max = (max==0.0) ? 1.0 : log10(max);
  if (max < 0.0) max=1.0;

  lwidth = prec + 5 + (int) max;
  width = 75/(lwidth+SCFormIO::getindent(os));

  os.setf(ios::fixed,ios::floatfield); os.precision(prec);
  os.setf(ios::right,ios::adjustfield);

  if (title)
    os << endl << indent << title << endl;
  else
    os << endl;

  if (n()==0) {
    os << indent << "empty matrix\n";
    return;
  }

  for (ii=jj=0;;) {
    ii++; jj++;
    kk=width*jj;
    nn = (n() > kk) ? kk : n();

    // print column indices
    os << indent;
    for (i=ii; i <= nn; i++)
      os << setw(lwidth) << i;
    os << endl;

    // print the rows
    for (i=ii-1; i < n() ; i++) {
      os << indent << setw(5) << i+1;
      for (j=ii-1; j
ReplSymmSCMatrix::local_blocks(SCMatrixSubblockIter::Access access)
{
  return new ReplSCMatrixListSubblockIter(access, blocklist,
                                          messagegrp(),
                                          matrix, (d->n()*(d->n()+1))/2);
}

Ref
ReplSymmSCMatrix::all_blocks(SCMatrixSubblockIter::Access access)
{
  if (access == SCMatrixSubblockIter::Write) {
      ExEnv::errn() << indent << "ReplSymmSCMatrix::all_blocks: "
           << "Write access permitted for local blocks only"
           << endl;
      abort();
    }
  Ref allblocklist = new SCMatrixBlockList();
  allblocklist->insert(new SCMatrixLTriSubBlock(0, d->n(),
                                                0, d->n(), matrix));
  return new ReplSCMatrixListSubblockIter(access, allblocklist,
                                          messagegrp(),
                                          matrix, (d->n()*(d->n()+1))/2);
}

Ref
ReplSymmSCMatrix::skit()
{
  return dynamic_cast(kit().pointer());
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/repltest.cc�����������������������������������������������������������0000644�0013352�0000144�00000004625�07452522326�017616� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// repltest.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 
#include 

#include 

using namespace sc;

void matrixtest(Ref kit, Ref keyval,
                RefSCDimension d1,RefSCDimension d2,RefSCDimension d3,
                bool have_svd);

main(int argc, char** argv)
{
  char *infile = SRCDIR "/matrixtest.in";
  
  if (argc > 1)
      infile = argv[1];

  Ref keyval = new ParsedKeyVal(infile);

  Ref msg = MessageGrp::initial_messagegrp(argc, argv);

  if (msg.null()) {
      msg << keyval->describedclassvalue("messagegrp");

      if (msg.null()) {
          std::cerr << indent << "Couldn't initialize MessageGrp\n";
          abort();
        }
    }

  MessageGrp::set_default_messagegrp(msg);
  Ref tim = new ParallelRegionTimer(msg,"matrixtest",1,1);
  RegionTimer::set_default_regiontimer(tim);

  SCFormIO::set_printnode(0);
  if (msg->n() > 1)
    SCFormIO::init_mp(msg->me());

  Ref kit = new ReplSCMatrixKit;
  RefSCDimension d1; d1 << keyval->describedclassvalue("d1");
  RefSCDimension d2; d2 << keyval->describedclassvalue("d2");
  RefSCDimension d3; d3 << keyval->describedclassvalue("d3");

  matrixtest(kit,keyval,d1,d2,d3,true);

  return 0;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�����������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/replvect.cc�����������������������������������������������������������0000644�0013352�0000144�00000026362�07452522326�017602� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// replvect.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 

#include 

#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

/////////////////////////////////////////////////////////////////////////////
// ReplSCVector member functions

static ClassDesc ReplSCVector_cd(
  typeid(ReplSCVector),"ReplSCVector",1,"public SCVector",
  0, 0, 0);

ReplSCVector::ReplSCVector(const RefSCDimension&a,ReplSCMatrixKit*k):
  SCVector(a,k)
{
  vector = new double[a->n()];
  init_blocklist();
}

void
ReplSCVector::before_elemop()
{
  // zero out the blocks not in my block list
  int i;
  int nproc = messagegrp()->n();
  int me = messagegrp()->me();
  for (i=0; iblocks()->nblock(); i++) {
      if (i%nproc == me) continue;
      memset(&vector[d->blocks()->start(i)], 0,
             sizeof(double)*(d->blocks()->fence(i)
                             - d->blocks()->start(i)));
    }
}

void
ReplSCVector::after_elemop()
{
  messagegrp()->sum(vector, d->n());
}

void
ReplSCVector::init_blocklist()
{
  int i;
  int nproc = messagegrp()->n();
  int me = messagegrp()->me();
  blocklist = new SCMatrixBlockList;
  for (i=0; iblocks()->nblock(); i++) {
      if (i%nproc != me) continue;
      blocklist->insert(
          new SCVectorSimpleSubBlock(d->blocks()->start(i),
                                     d->blocks()->fence(i),
                                     d->blocks()->start(i),
                                     vector));
    }
}

ReplSCVector::~ReplSCVector()
{
  if (vector)
      delete[] vector;
  vector=0;
}

double
ReplSCVector::get_element(int i) const
{
  return vector[i];
}

void
ReplSCVector::set_element(int i,double a)
{
  vector[i] = a;
}

void
ReplSCVector::accumulate_element(int i,double a)
{
  vector[i] += a;
}

void
ReplSCVector::accumulate_product_rv(SCMatrix*a,SCVector*b)
{
  const char* name = "ReplSCVector::accumulate_product_rv";
  // make sure that the arguments are of the correct type
  ReplSCMatrix* la = require_dynamic_cast(a,name);
  ReplSCVector* lb = require_dynamic_cast(b,name);

  // make sure that the dimensions match
  if (!dim()->equiv(la->rowdim()) || !la->coldim()->equiv(lb->dim())) {
      ExEnv::out0() << indent << "dim():" << endl << incindent;
      dim().print();
      ExEnv::out0() << decindent;
      ExEnv::out0() << indent << "la->rowdim():" << endl << incindent;
      la->rowdim().print();
      ExEnv::out0() << decindent;
      ExEnv::out0() << indent << "la->coldim():" << endl << incindent;
      la->coldim().print();
      ExEnv::out0() << decindent;
      ExEnv::out0() << indent << "lb->dim():" << endl << incindent;
      lb->dim().print();
      ExEnv::out0() << decindent;
      ExEnv::out0() << indent
           << "ReplSCVector::accumulate_product_rv(SCMatrix*a,SCVector*b): "
           << "dimensions don't match\n";
      abort();
    }

  cmat_mxm(la->rows, 0,
           &lb->vector, 1,
           &vector, 1,
           n(), la->ncol(), 1,
           1);
}

void
ReplSCVector::accumulate_product_sv(SymmSCMatrix*a,SCVector*b)
{
  const char* name = "ReplSCVector::accumulate_product_sv";
  // make sure that the arguments are of the correct type
  ReplSymmSCMatrix* la = require_dynamic_cast(a,name);
  ReplSCVector* lb = require_dynamic_cast(b,name);

  // make sure that the dimensions match
  if (!dim()->equiv(la->dim()) || !la->dim()->equiv(lb->dim())) {
      ExEnv::errn() << indent
           << "ReplSCVector::accumulate_product_sv(SymmSCMatrix*a,SCVector*b): "
           << "dimensions don't match\n";
      abort();
    }

  double** adat = la->rows;
  double* bdat = lb->vector;
  double tmp;
  int n = dim()->n();
  int i, j;
  for (i=0; i(a,"ReplSCVector::accumulate");

  // make sure that the dimensions match
  if (!dim()->equiv(la->dim())) {
      ExEnv::errn() << indent << "ReplSCVector::accumulate(SCVector*a): "
           << "dimensions don't match\n";
      abort();
    }

  int nelem = d->n();
  int i;
  for (i=0; ivector[i];
}

void
ReplSCVector::accumulate(const SCMatrix*a)
{
  // make sure that the argument is of the correct type
  const ReplSCMatrix *la
    = require_dynamic_cast(a,"ReplSCVector::accumulate");

  // make sure that the dimensions match
  if (!((la->rowdim()->equiv(dim()) && la->coldim()->n() == 1)
        || (la->coldim()->equiv(dim()) && la->rowdim()->n() == 1))) {
      ExEnv::errn() << indent << "ReplSCVector::accumulate(SCMatrix*a): "
           << "dimensions don't match\n";
      abort();
    }

  int nelem = d->n();
  int i;
  for (i=0; imatrix[i];
}

void
ReplSCVector::assign_val(double a)
{
  int nelem = d->n();
  int i;
  for (i=0; i(a,"ReplSCVector::assign_v");

  // make sure that the dimensions match
  if (!dim()->equiv(la->dim())) {
      ExEnv::errn() << indent << "ReplSCVector::assign_v(SCVector*a): "
           << "dimensions don't match\n";
      abort();
    }

  int nelem = d->n();
  int i;
  for (i=0; ivector[i];
}

void
ReplSCVector::assign_p(const double*a)
{
  int nelem = d->n();
  int i;
  for (i=0; i(a,"ReplSCVector::scalar_product");

  // make sure that the dimensions match
  if (!dim()->equiv(la->dim())) {
      ExEnv::errn() << indent << "ReplSCVector::scalar_product(SCVector*a): "
           << "dimensions don't match\n";
      abort();
    }

  int nelem = d->n();
  int i;
  double result = 0.0;
  for (i=0; ivector[i];
  return result;
}

void
ReplSCVector::element_op(const Ref& op)
{
  if (op->has_side_effects()) before_elemop();
  SCMatrixBlockListIter i;
  for (i = blocklist->begin(); i != blocklist->end(); i++) {
      op->process_base(i.block());
    }
  if (op->has_side_effects()) after_elemop();
  if (op->has_collect()) op->collect(messagegrp());
}

void
ReplSCVector::element_op(const Ref& op,
                          SCVector* m)
{
  ReplSCVector *lm
      = require_dynamic_cast(m, "ReplSCVector::element_op");

  if (!dim()->equiv(lm->dim())) {
      ExEnv::errn() << indent << "ReplSCVector: bad element_op\n";
      abort();
    }

  if (op->has_side_effects()) before_elemop();
  if (op->has_side_effects_in_arg()) lm->before_elemop();
  SCMatrixBlockListIter i, j;
  for (i = blocklist->begin(), j = lm->blocklist->begin();
       i != blocklist->end();
       i++, j++) {
      op->process_base(i.block(), j.block());
    }
  if (op->has_side_effects()) after_elemop();
  if (op->has_side_effects_in_arg()) lm->after_elemop();
  if (op->has_collect()) op->collect(messagegrp());
}

void
ReplSCVector::element_op(const Ref& op,
                          SCVector* m,SCVector* n)
{
  ReplSCVector *lm
      = require_dynamic_cast(m, "ReplSCVector::element_op");
  ReplSCVector *ln
      = require_dynamic_cast(n, "ReplSCVector::element_op");

  if (!dim()->equiv(lm->dim()) || !dim()->equiv(ln->dim())) {
      ExEnv::errn() << indent << "ReplSCVector: bad element_op\n";
      abort();
    }
  if (op->has_side_effects()) before_elemop();
  if (op->has_side_effects_in_arg1()) lm->before_elemop();
  if (op->has_side_effects_in_arg2()) ln->before_elemop();
  SCMatrixBlockListIter i, j, k;
  for (i = blocklist->begin(),
           j = lm->blocklist->begin(),
           k = ln->blocklist->begin();
       i != blocklist->end();
       i++, j++, k++) {
      op->process_base(i.block(), j.block(), k.block());
    }
  if (op->has_side_effects()) after_elemop();
  if (op->has_side_effects_in_arg1()) lm->after_elemop();
  if (op->has_side_effects_in_arg2()) ln->after_elemop();
  if (op->has_collect()) op->collect(messagegrp());
}

// from Ed Seidl at the NIH (with a bit of hacking)
void
ReplSCVector::vprint(const char *title, ostream& os, int prec) const
{
  int i;
  int lwidth;
  double max=this->maxabs();

  if (messagegrp()->me() != 0) return;

  max = (max==0.0) ? 1.0 : log10(max);
  if (max < 0.0) max=1.0;

  lwidth = prec + 5 + (int) max;

  os.setf(ios::fixed,ios::floatfield); os.precision(prec);
  os.setf(ios::right,ios::adjustfield);

  if (title)
    os << endl << indent << title << endl;
  else
    os << endl;

  if (n()==0) {
    os << indent << "empty vector\n";
    return;
  }

  for (i=0; i < n(); i++)
    os << indent << setw(5) << i+1 << setw(lwidth) << vector[i] << endl;
  os << endl;

  os.flush();
}

Ref
ReplSCVector::local_blocks(SCMatrixSubblockIter::Access access)
{
  return new ReplSCMatrixListSubblockIter(access, blocklist,
                                          messagegrp(),
                                          vector, d->n());
}

Ref
ReplSCVector::all_blocks(SCMatrixSubblockIter::Access access)
{
  if (access == SCMatrixSubblockIter::Write) {
      ExEnv::errn() << indent << "ReplSCVector::all_blocks: "
           << "Write access permitted for local blocks only"
           << endl;
      abort();
    }
  Ref allblocklist = new SCMatrixBlockList();
  allblocklist->insert(new SCVectorSimpleSubBlock(0, d->n(), 0, vector));
  return new ReplSCMatrixListSubblockIter(access, allblocklist,
                                          messagegrp(),
                                          vector, d->n());
}

Ref
ReplSCVector::skit()
{
  return dynamic_cast(kit().pointer());
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/result.cc�������������������������������������������������������������0000644�0013352�0000144�00000002551�07452522326�017266� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// result.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#ifdef HAVE_CONFIG_H
#include 
#endif
#include 
#include 

using namespace sc;

#ifdef EXPLICIT_TEMPLATE_INSTANTIATION
template class AccResult;
template class AccResult;
template class AccResult;
template class AccResult;
#endif
�������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/result.h��������������������������������������������������������������0000644�0013352�0000144�00000003143�07452522326�017126� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// result.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _math_scmat_result_h
#define _math_scmat_result_h
#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 

namespace sc {

typedef AccResult AccResultRefSCMatrix;
typedef AccResult AccResultRefSymmSCMatrix;
typedef AccResult AccResultRefDiagSCMatrix;
typedef AccResult AccResultRefSCVector;

typedef AccResult ResultRefSCMatrix;
typedef AccResult ResultRefSymmSCMatrix;
typedef AccResult ResultRefDiagSCMatrix;
typedef AccResult ResultRefSCVector;

}

#endif
�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/scmat.dox�������������������������������������������������������������0000644�0013352�0000144�00000031233�07333615144�017262� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������
/** \page scmat The Matrix Library

The scientific computing matrix library (SCMAT) is designed around a set of
matrix abstractions that permit very general matrix implementations.  This
flexibility is needed to support diverse computing environments.  For
example, this library must support, at a minimum: simple matrices that
provide efficient matrix computations in a uniprocessor environment,
clusters of processors with enough memory to store all matrices connected
by a relatively slow network (workstations on an LAN), clusters of
processors with enough memory to store all matrices and a fast interconnect
network (a massively parallel machine such as the Intel Paragon), and
clusters of machines that don't have enough memory to hold entire matrices.


    
  
  •  \ref scmatover
  
  •  \ref scmatdim
  
  •  \ref scmatref
  
  •  \ref scmatabstract
  
  •  \ref scmatstor
  
  •  \ref scmatop
  
  •  \ref scmatopsp
  
  •  \ref scmatlocal
  
  •  \ref scmatrepl
  
  •  \ref scmatdist
  
  •  \ref scmatblocked



\section scmatover Overview

The design of SCMAT differs from other object-oriented matrix packages in
two important ways.  First, the matrix classes are abstract base classes.
No storage layout is defined and virtual function calls must be used to
access individual matrix elements.  This would have a negative performance
impact if users needed to frequently access matrix elements.  The interface
to the matrix classes is hopefully rich enough to avoid individual matrix
element access for any computationally significant task.  The second major
difference is that symmetric matrices do not inherit from matrices, etc.
The SCMAT user must know whether a matrix is symmetric at all places it is
used if any performance gain, by virtue of symmetry, is expected.

Dimension information is contained objects of the SCDimension type.  In
addition to the simple integer dimension, application specific blocking
information can be provided.  For example, in a quantum chemistry
application, the dimension corresponding to the atomic orbital basis set
will have block sizes that correspond to the shells.  Dimensions are used
to create new matrix or vector objects.

The primary abstract classes are SCMatrix, SymmSCMatrix, DiagSCMatrix, and
SCVector.  These represent matrices, symmetric matrices, diagonal matrices,
and vectors, respectively.  These abstract classes are specialized into
groups of classes.  For example, the locally stored matrix implementation
specializes the abstract classes to LocalSCMatrix, LocalSymmSCMatrix,
LocalDiagSCMatrix, LocalSCVector, LocalSCDimension, and LocalSCMatrixKit.
These specializations are all designed to work with each other.  However, a
given specialization is incompatible with other matrix specializations.  An
attempt to multiply a local matrix by a distributed matrix would generate
an error at runtime.

Since the different groups of classes do not interoperate, some mechanism
of creating consistent specializations is needed.  This is done with
SCMatrixKit objects.  SCMatrixKit is an abstract base type which has
specializations that correspond to each group of the matrix
specializations.  It is used to create matrices and vectors from that
group.  For example, the DistSCMatrixKit is used to create objects of type
DistSCMatrix, DistSymmSCMatrix, DistDiagSCMatrix, and DistSCVector.

The abstract matrix classes and their derivations are usually not directly
used by SCMAT users.  The most convenient classes to use are the smart
pointer classes RefSCMatrix, RefSymmSCMatrix, RefDiagSCMatrix,
and RefSCDimension.
These classes respectively inherit from Ref, Ref,
Ref, and Ref, providing automatic memory
management through reference counting.
The smart pointer classes also have matrix
operations such as operator *(), operator -(), and operator +() defined as
members for convenience.  These forward the operations to the contained
matrix object.  The smart pointer classes also simplify creation of
matrices by providing constructors that take as arguments one or more
RefSCDimension's and a Ref.  These initialize the smart pointer
to contain a new matrix with a specialization corresponding to that of the
Ref.  Matrix operations not provided by the smart pointer
classes but present as member in the abstract classes can be accessed with
operator->().

If a needed matrix operation is missing, mechanisms exist to add more
general operations.  Operations which only depend on individual elements of
matrices can be provided by specializations of the SCElementOp class.
Sometimes we need operations on matrices with identical dimensions that
examine each element in one matrix along with the corresponding element
from the other matrix.  This is accomplished with SCElementOp2 for two
matrices and with SCElementOp3 for three.

Other features of SCMAT include run-time type facilities and persistence.
Castdown operations (type conversions from less to more derived objects)
and other run-time type information are provided by the DescribedClass base
class.  Persistence is not provided by inheriting from SavableState base
clase as is the case with many other classes in the SC class hierarchies,
because it is necessary to save objects in an implementation independent
manner.  If a calculation checkpoints a matrix on a single processor
machine and later is restarted on a multiprocessor machine the matrix would
need to be restored as a different matrix specialization.  This is handled
by saving and restoring matrices' and vectors' data without reference to
the specialization.

The following include files are provided by the matrix library:




matrix.h

Usually, this is the only include file needed by users of matrices.  It
declares reference counting pointers to abstract matrices.

If kit for a matrix must be created, or a member specific to an
implementation is needed, then that implementation's header file must be
included.


elemop.h

This is the next most useful include file.  It defines useful
SCElementOp, SCElementOp2, and SCElementOp3
specializations.


abstract.h

This include file contains the declarations for abstract classes that
users do not usually need to see.  These include SCDimension,
SCMatrix, SymmSCMatrix, DiagSCMatrix,
SCMatrixKit.  This file is currently included by
matrix.h.


block.h

This file declares SCMatrixBlock and specializations.  It
only need be include by users implementing new SCElementOp
specializations.


blkiter.h

This include file declares the implementations of
SCMatrixBlockIter.  It only need be include by users implementing
new SCElementOp specializations.


vector3.h

This declares SCVector3, a lightweight vector of length three.


matrix3.h

This declares SCMatrix3, a lightweight matrix of dimension three by
three.  It includes vector3.h.


local.h

This include file is the matrix implementation for locally stored
matrices.  These are suitable for use in a uniprocessor environment.  The
LocalSCMatrixKit is the default matrix implementation returned
by the static member SCMatrixKit::default_matrixkit.
This file usually doesn't need to be included.


dist.h

This include file is the matrix implementation for distributed matrices.
These are suitable for use in a distributed memory multiprocessor which
does not have enough memory to hold all of the matrix elements on each
processor.  This file usually doesn't need to be included.


repl.h

This include file is the matrix implementation for replicated matrices.
These are suitable for use in a distributed memory multiprocessor which
does have enough memory to hold all of the matrix elements on each
processor.  This file usually doesn't need to be included.


blocked.h

This include file is the matrix implementation for blocked matrices.
Blocked matrices store a matrix as subblocks that are matrices from another
matrix specialization.  These are used to save storage and computation time
in quantum chemistry applications for molecules with other than \f$C_1\f$ point
group symmetry.




\section scmatdim Matrix Dimensions

In addition to the simple integer dimension, objects of the SCDimension
class contain application specific blocking information.  This information
is held in an object of class SCBlockInfo.

\section scmatref Matrix Reference Classes

The easiest way to use SCMAT is through the smart pointer classes
RefSCMatrix, RefSymmSCMatrix, RefDiagSCMatrix, RefSCVector, RefSCDimension,
and Ref.  These are based on the Ref reference counting package
and automatically delete matrix objects when they are no longer needed.
These reference classes also have common operations defined as members for
convenience.  This makes it unnecessary to also use the sometimes awkward
syntax of operator->() to manipulate the contained objects.

\section scmatabstract Abstract Matrix Classes

This section documents the primary abstract classes: SCMatrix,
SymmSCMatrix, DiagSCMatrix, and SCVector, as well as the SCMatrixKit class
which allows the programmer to generate consistent specializations of
matrices.  These represent matrices, symmetric matrices, diagonal matrices,
and vectors, respectively.

This section is primarily for implementers of new specializations
of matrices.  Users of existing matrices will be most interested
in the matrix reference classes.

\section scmatstor Matrix Storage

All elements of matrices and vectors are kept in blocks.  The
choice of blocks and where they are keep is left up to each
matrix specialization.

\section scmatop Manipulating Matrix Elements with Element Operations

The SCElementOp, SCElementOp2, and SCElementOp3 classes can
be used to maniupulate matrix elements.

\section scmatopsp SCElementOp Specializations

Several commonly needed element operations are already coded up and
available by including math/scmat/elemop.h.  Below are descriptions
of these classes:




SCElementScalarProduct
 This SCElementOp2 computes
the scalar product of two matrices or vectors.  The result is available
after the operation from the return value of the result() member.

SCDestructiveElementProduct
 This SCElementOp2
replaces the elements of the matrix or vector whose element_op
member is called.  The resulting values are the element by element products
of the two matrices or vectors.

SCElementScale
 This scales each element by an amount given
in the constructor.

SCElementRandomize
 This generates random elements.

SCElementAssign
 Assign to each element the value passed to
the constructor.

SCElementSquareRoot
 Replace each element with its square
root.

SCElementInvert
 Replace each element by its reciprocal.

SCElementScaleDiagonal
 Scales the diagonal elements of a
matrix by the argument passed to the constructor.  Use of this on a vector
is undefined.

SCElementShiftDiagonal
 Add the value passed to the
constructor to the diagonal elements of the matrix.  Use of this on a
vector is undefined.

SCElementMaxAbs
 Find the maximum absolute value element in a
matrix or vector.  The result is available as the return value of the
result() member.

SCElementDot
 The constructor for this class takes three
arguments: SCElementDot(double**a,
double**b, int length).  The length of each vector given by
a and b is given by length.  The number of vectors in
a is the number of rows in the matrix and the number in b is
the number of columns.  To each element in the matrix \f$m_{ij}\f$ the dot
product of the \f$a_i\f$ and \f$b_j\f$ is added.

SCElementAccumulateSCMatrix
  This is obsolete---do not use it.

SCElementAccumulateSymmSCMatrix
 This is obsolete---do not
use it.

SCElementAccumulateDiagSCMatrix
 This is obsolete---do not
use it.

SCElementAccumulateSCVector
 This is obsolete---do not use
it.



\section scmatlocal Local Matrices

Local matrices do no communication.  All elements reside on each node
and all computations are duplicated on each node.

\section scmatrepl Replicated Matrices

Replicated matrices hold all of the elements on each node, however
do some communications in order to reduce computation time.

\section scmatdist Distributed Matrices

Distributed matrices spread the elements across all the nodes and
thus require less storage than local matrices however these use
more communications than replicated matrices.

\section scmatblocked Blocked Matrices

Blocked matrices are used to implement point group symmetry.  Another
matrix specialization is used to hold the diagonal subblocks of a
matrix.  The offdiagonal subblocks are known to be zero and not stored.
This results in considerable savings in storage and computation for
those cases where it applies.

*/
mpqc-2.3.1/src/lib/math/scmat/svd.c0000644001335200001440000015306007333615144016402 0ustar  cljanssusers
#include 
#include 
#include 

typedef double real;
typedef int integer;

#define r_sign(a,b) ((*b<0.0)?-fabs(*a):fabs(*a))
#define min(a,b) (((a)<(b))?(a):(b))
#define max(a,b) (((a)>(b))?(a):(b))
#define dmax(a,b) (((a)>(b))?(a):(b))

int
sing_(double *q, int *lq, int *iq, double *s, double *p,
     int *lp, int *ip, double *a, int *la, int *m, int *n, double *w);

static int
bidag2_(double *d, double *b, double *q, int *lq, int *iq,
        double *p, int *lp, int *ip, double *a, int *la, int *m, int *n);
static int
hsr1_(double *a, int *la, int *n);
static int
hsr2_(double *a, int *la, int *n);
static int
hsr3_(double *a, int *la, int *m, int *n);
static int
hsr4_(double *a, int *la, int *m, int *n);
static int
hsr5_(double *a, int *la, int *m, int *n);
static int
singb_(double *d, int *n, double *u, int *iu,
       double *q, int *lq, int *mq, int *iq,
       double *p, int *lp, int *mp, int *ip, double *e, double *f);
static int
sng0_(double *q, int *lq, int *m, double *p, int *lp, int *n,
      int *l, int *j, int *k, double *x, double *y);
static int
sft_(double *s, double *a, double *b, double *c,
     double *d, double *e2, double *e1, double *e0, double *f2, double *f1);
static int
sng1_(double *q, int *lq, int *m, double *p,
      int *lp, int *n, int *l, int *j, int *k, double *x, double *y);
static int
scl_(double *d, double *u, int *n, double *q,
     int *lq, int *mq, double *p, int *lp, int *mp,
     double *e, double *f, double *b,
     int *j, int *k, int *jl, 
     int *jr);
static int
eig3_(double *ea, double *eb, double *a, double *b, double *y, double *z);
static int
sort2_(double *x, double *y, double *w, int *n);
static int
fgv_(double *x, double *y, double *s, double *p, double *q,
     double *a, double *b);

#ifdef TEST

main(int argc, char**argv)
{
  int i,j;
  double *tmp;

  int m = atoi(argv[1]);
  int n = atoi(argv[2]);

  int l = ((m= 0) {
	goto L20;
    }
L10:
    fprintf(stderr,"ERROR: INPUT PARAMETER IQ FOR SUBROUTINE SING\n");
    fprintf(stderr,"EITHER LESS THAN 0 OR GREATER THAN 3\n");
    abort();
L20:
    if (*iq > 3) {
	goto L10;
    }
    jl = 0;
    if (*iq == 0) {
	goto L30;
    }
    if (*iq == 2) {
	goto L30;
    }
    jl = 1;
L30:
    if (*ip >= 0) {
	goto L50;
    }
L40:
    fprintf(stderr,"ERROR: INPUT PARAMETER IP FOR SUBROUTINE SING\n");
    fprintf(stderr,"EITHER LESS THAN 0 OR GREATER THAN 3\n");
    abort();
L50:
    if (*ip > 3) {
	goto L40;
    }
    jr = 0;
    if (*ip == 0) {
	goto L60;
    }
    if (*ip == 2) {
	goto L60;
    }
    jr = 1;
L60:
    bidag2_(&s[1], &w[1], &q[q_offset], lq, iq, &p[p_offset], lp, ip, &a[
	    a_offset], la, m, n);
    l = min(*m,*n);
    if (l > 1) {
	goto L80;
    }
    if (s[1] >= (double)0.) {
	return 0;
    }
    s[1] = -(double)s[1];
    if ((real) jl == (double)0.) {
	return 0;
    }
    i__1 = *m;
    for (i = 1; i <= i__1; ++i) {
/* L70: */
	q[i + q_dim1] = -(double)q[i + q_dim1];
    }
    return 0;
L80:
    iu = 0;
    if (*m >= *n) {
	goto L90;
    }
    iu = 1;
L90:
    singb_(&s[1], &l, &w[1], &iu, &q[q_offset], lq, m, &jl, &p[p_offset], lp, 
	    n, &jr, &w[l], &w[l + l]);
    return 0;
} /* sing_ */


/*      ________________________________________________________ */
/*     |                                                        | */
/*     |      REDUCE A GENERAL MATRIX A TO BIDIAGONAL FORM      | */
/*     |     A = Q TIMES BIDIAGONAL MATRIX TIMES P TRANSPOSE    | */
/*     |                                                        | */
/*     |    INPUT:                                              | */
/*     |                                                        | */
/*     |         D     --ARRAY WITH AT LEAST N ELEMENTS         | */
/*     |                                                        | */
/*     |         B     --ARRAY WITH AT LEAST M ELEMENTS         | */
/*     |                                                        | */
/*     |         LQ    --LEADING (ROW) DIMENSION OF ARRAY Q     | */
/*     |                                                        | */
/*     |         IQ    --AN INTEGER WHICH INDICATES WHICH COL-  | */
/*     |                 UMNS OF Q TO COMPUTE (= 0 MEANS NONE,  | */
/*     |                 = 1 MEANS FIRST L, = 2 MEANS LAST M-L, | */
/*     |                 = 3 MEANS ALL M WHERE L = MIN(M,N))    | */
/*     |                                                        | */
/*     |         LP    --LEADING (ROW) DIMENSION OF ARRAY P     | */
/*     |                                                        | */
/*     |         IP    --AN INTEGER (LIKE IQ) WHICH INDICATES   | */
/*     |                 WHICH COLUMNS OF P TO COMPUTE          | */
/*     |                                                        | */
/*     |         A     --ARRAY CONTAINING COEFFICIENT MATRIX    | */
/*     |                                                        | */
/*     |         LA    --LEADING (ROW) DIMENSION OF ARRAY A     | */
/*     |                                                        | */
/*     |         M     --ROW DIMENSION OF MATRIX STORED IN A    | */
/*     |                                                        | */
/*     |         N     --COLUMN DIMENSION OF MATRIX STORED IN A | */
/*     |                                                        | */
/*     |    OUTPUT:                                             | */
/*     |                                                        | */
/*     |         D     --DIAGONAL OF BIDIAGONAL FORM            | */
/*     |                                                        | */
/*     |         B     --SUPERDIAGONAL (IF M .GE. N) OR SUBDIAG-| */
/*     |                 ONAL (IF M .LT. N) OF BIDIAGONAL FORM  | */
/*     |                                                        | */
/*     |         A     --THE HOUSEHOLDER VECTORS USED IN THE    | */
/*     |                 REDUCTION PROCESS                      | */
/*     |                                                        | */
/*     |         Q     --THE Q FACTOR IN THE BIDIAGONALIZATION  | */
/*     |                                                        | */
/*     |         P     --THE P FACTOR IN THE BIDIAGONALIZATION  | */
/*     |                                                        | */
/*     |    NOTE:                                               | */
/*     |                                                        | */
/*     |         EITHER P OR Q CAN BE IDENTIFIED WITH A BUT NOT | */
/*     |         BOTH. WHEN EITHER P OR Q ARE IDENTIFIED WITH A,| */
/*     |         THEN THE HOUSEHOLDER VECTORS IN A ARE DESTROYED| */
/*     |                                                        | */
/*     |    BUILTIN FUNCTIONS: ABS,MIN0,SQRT                    | */
/*     |    PACKAGE SUBROUTINES: HSR1-HSR5                      | */
/*     |________________________________________________________| */

static int
bidag2_(double *d, double *b, double *q, int *lq, int *iq,
        double *p, int *lp, int *ip, double *a, int *la, int *m, int *n)
{
    /* System generated locals */
    integer a_dim1, a_offset, q_dim1, q_offset, p_dim1, p_offset, i__1, i__2;
    real r__1;

    /* Local variables */
    static integer h, i, j, k, l;
    static real r, s, t, u;
    static integer jp, jq;

    /* Parameter adjustments */
    a_dim1 = *la;
    a_offset = a_dim1 + 1;
    a -= a_offset;
    p_dim1 = *lp;
    p_offset = p_dim1 + 1;
    p -= p_offset;
    q_dim1 = *lq;
    q_offset = q_dim1 + 1;
    q -= q_offset;
    --b;
    --d;

    /* Function Body */
    l = min(*m,*n);
    if (*iq >= 0) {
	goto L20;
    }
L10:
    fprintf(stderr,"ERROR: INPUT PARAMETER IQ FOR SUBROUTINE BIDAG2\n");
    fprintf(stderr,"EITHER LESS THAN 0 OR GREATER THAN 3\n");
    abort();
L20:
    if (*iq > 3) {
	goto L10;
    }
    jq = *iq;
    if (*iq <= 1) {
	goto L30;
    }
    if (*iq == 3) {
	goto L30;
    }
    if (*m == l) {
	jq = 0;
    }
L30:
    if (*ip >= 0) {
	goto L50;
    }
L40:
    fprintf(stderr,"ERROR: INPUT PARAMETER IP FOR SUBROUTINE BIDAG2\n");
    fprintf(stderr,"EITHER LESS THAN 0 OR GREATER THAN 3\n");
    abort();
L50:
    if (*ip > 3) {
	goto L40;
    }
    jp = *ip;
    if (*ip <= 1) {
	goto L60;
    }
    if (*ip == 3) {
	goto L60;
    }
    if (*n == l) {
	jp = 0;
    }
L60:
    k = 1;
    h = 2;
    if (*m < *n) {
	goto L330;
    }
    if (*m > 1) {
	goto L70;
    }
    d[1] = a[a_dim1 + 1];
    if (*iq > 0) {
	q[q_dim1 + 1] = (double)1.;
    }
    if (*ip > 0) {
	p[p_dim1 + 1] = (double)1.;
    }
    return 0;
L70:
    j = k;
    k = h;
    i__1 = *m;
    for (i = k; i <= i__1; ++i) {
/* L80: */
	if (a[i + j * a_dim1] != (double)0.) {
	    goto L110;
	}
    }
    d[j] = a[j + j * a_dim1];
    a[j + j * a_dim1] = (double)0.;
    i__1 = *n;
    for (i = k; i <= i__1; ++i) {
/* L90: */
	d[i] = a[j + i * a_dim1];
    }
    if (jq == 0) {
	goto L200;
    }
    i__1 = *m;
    for (i = j; i <= i__1; ++i) {
/* L100: */
	q[i + j * q_dim1] = (double)0.;
    }
    goto L200;
L110:
    t = (r__1 = a[j + j * a_dim1], fabs(r__1));
    if (t != (double)0.) {
	u = (double)1. / t;
    }
    r = (double)1.;
    i__1 = *m;
    for (l = i; l <= i__1; ++l) {
	s = (r__1 = a[l + j * a_dim1], fabs(r__1));
	if (s <= t) {
	    goto L120;
	}
	u = (double)1. / s;
/* Computing 2nd power */
	r__1 = t * u;
	r = r * (r__1 * r__1) + (double)1.;
	t = s;
	goto L130;
L120:
/* Computing 2nd power */
	r__1 = s * u;
	r += r__1 * r__1;
L130:
	;
    }
    s = t * sqrt(r);
    r = a[j + j * a_dim1];
    u = (double)1. / sqrt(s * (s + fabs(r)));
    if (r < (double)0.) {
	s = -(double)s;
    }
    d[j] = -(double)s;
    a[j + j * a_dim1] = u * (r + s);
    i__1 = *m;
    for (i = k; i <= i__1; ++i) {
/* L140: */
	a[i + j * a_dim1] *= u;
    }
    if (jq == 0) {
	goto L160;
    }
    i__1 = *m;
    for (i = j; i <= i__1; ++i) {
/* L150: */
	q[i + j * q_dim1] = a[i + j * a_dim1];
    }
L160:
    if (k > *n) {
	goto L620;
    }
    i__1 = *n;
    for (l = k; l <= i__1; ++l) {
	t = (double)0.;
	i__2 = *m;
	for (i = j; i <= i__2; ++i) {
/* L170: */
	    t += a[i + j * a_dim1] * a[i + l * a_dim1];
	}
	a[j + l * a_dim1] -= t * a[j + j * a_dim1];
	d[l] = a[j + l * a_dim1];
	i__2 = *m;
	for (i = k; i <= i__2; ++i) {
/* L180: */
	    a[i + l * a_dim1] -= t * a[i + j * a_dim1];
	}
/* L190: */
    }
L200:
    h = k + 1;
    if (k < *n) {
	goto L210;
    }
    if (k > *n) {
	goto L620;
    }
    if (*m == *n) {
	goto L610;
    }
    b[j] = a[j + *n * a_dim1];
    goto L70;
L210:
    i__1 = *n;
    for (i = h; i <= i__1; ++i) {
/* L220: */
	if (d[i] != (double)0.) {
	    goto L240;
	}
    }
    b[j] = d[k];
    a[j + k * a_dim1] = (double)0.;
    if (*ip == 0) {
	goto L70;
    }
    i__1 = *n;
    for (i = k; i <= i__1; ++i) {
/* L230: */
	p[i + j * p_dim1] = (double)0.;
    }
    goto L70;
L240:
    t = (r__1 = d[k], fabs(r__1));
    if (t != (double)0.) {
	u = (double)1. / t;
    }
    r = (double)1.;
    i__1 = *n;
    for (l = i; l <= i__1; ++l) {
	s = (r__1 = d[l], fabs(r__1));
	if (s <= t) {
	    goto L250;
	}
	u = (double)1. / s;
/* Computing 2nd power */
	r__1 = t * u;
	r = r * (r__1 * r__1) + (double)1.;
	t = s;
	goto L260;
L250:
/* Computing 2nd power */
	r__1 = s * u;
	r += r__1 * r__1;
L260:
	;
    }
    s = t * sqrt(r);
    r = d[k];
    u = (double)1. / sqrt(s * (s + fabs(r)));
    if (r < (double)0.) {
	s = -(double)s;
    }
    d[k] = u * (r + s);
    i__1 = *n;
    for (i = h; i <= i__1; ++i) {
/* L270: */
	d[i] *= u;
    }
    if (*ip == 0) {
	goto L290;
    }
    i__1 = *n;
    for (i = k; i <= i__1; ++i) {
/* L280: */
	p[i + j * p_dim1] = d[i];
    }
L290:
    b[j] = -(double)s;
    i__1 = *m;
    for (i = k; i <= i__1; ++i) {
/* L300: */
	b[i] = (double)0.;
    }
    i__1 = *n;
    for (l = k; l <= i__1; ++l) {
	t = d[l];
	a[j + l * a_dim1] = t;
	i__2 = *m;
	for (i = k; i <= i__2; ++i) {
/* L310: */
	    b[i] += t * a[i + l * a_dim1];
	}
    }
    i__2 = *n;
    for (l = k; l <= i__2; ++l) {
	t = d[l];
	i__1 = *m;
	for (i = k; i <= i__1; ++i) {
/* L320: */
	    a[i + l * a_dim1] -= t * b[i];
	}
    }
    goto L70;
L330:
    i__1 = *n;
    for (i = k; i <= i__1; ++i) {
/* L340: */
	d[i] = a[k + i * a_dim1];
    }
L350:
    j = k;
    k = h;
    i__1 = *n;
    for (i = k; i <= i__1; ++i) {
/* L360: */
	if (d[i] != (double)0.) {
	    goto L370;
	}
    }
    u = d[j];
    d[j] = (double)0.;
    goto L440;
L370:
    t = (r__1 = d[j], fabs(r__1));
    if (t != (double)0.) {
	u = (double)1. / t;
    }
    r = (double)1.;
    i__1 = *n;
    for (l = i; l <= i__1; ++l) {
	s = (r__1 = d[l], fabs(r__1));
	if (s <= t) {
	    goto L380;
	}
	u = (double)1. / s;
/* Computing 2nd power */
	r__1 = t * u;
	r = r * (r__1 * r__1) + (double)1.;
	t = s;
	goto L390;
L380:
/* Computing 2nd power */
	r__1 = s * u;
	r += r__1 * r__1;
L390:
	;
    }
    s = t * sqrt(r);
    r = d[j];
    u = (double)1. / sqrt(s * (s + fabs(r)));
    if (r < (double)0.) {
	s = -(double)s;
    }
    d[j] = u * (r + s);
    i__1 = *n;
    for (i = k; i <= i__1; ++i) {
/* L400: */
	d[i] *= u;
    }
    u = -(double)s;
    if (k > *m) {
	goto L470;
    }
    i__1 = *m;
    for (i = k; i <= i__1; ++i) {
/* L410: */
	b[i] = (double)0.;
    }
    i__1 = *n;
    for (l = j; l <= i__1; ++l) {
	t = d[l];
	a[j + l * a_dim1] = t;
	i__2 = *m;
	for (i = k; i <= i__2; ++i) {
/* L420: */
	    b[i] += t * a[i + l * a_dim1];
	}
    }
    i__2 = *n;
    for (l = j; l <= i__2; ++l) {
	t = d[l];
	i__1 = *m;
	for (i = k; i <= i__1; ++i) {
/* L430: */
	    a[i + l * a_dim1] -= t * b[i];
	}
    }
L440:
    h = k + 1;
    if (*ip == 0) {
	goto L460;
    }
    i__1 = *n;
    for (i = j; i <= i__1; ++i) {
/* L450: */
	p[i + j * p_dim1] = d[i];
    }
L460:
    d[j] = u;
    if (k < *m) {
	goto L490;
    }
    if (k > *m) {
	goto L620;
    }
    b[j] = a[*m + j * a_dim1];
    goto L330;
L470:
    i__1 = *n;
    for (i = j; i <= i__1; ++i) {
/* L480: */
	a[j + i * a_dim1] = d[i];
    }
    goto L440;
L490:
    i__1 = *m;
    for (i = h; i <= i__1; ++i) {
/* L500: */
	if (a[i + j * a_dim1] != (double)0.) {
	    goto L520;
	}
    }
    b[j] = a[k + j * a_dim1];
    a[k + j * a_dim1] = (double)0.;
    if (*iq == 0) {
	goto L330;
    }
    i__1 = *m;
    for (i = k; i <= i__1; ++i) {
/* L510: */
	q[i + j * q_dim1] = (double)0.;
    }
    goto L330;
L520:
    t = (r__1 = a[k + j * a_dim1], fabs(r__1));
    if (t != (double)0.) {
	u = (double)1. / t;
    }
    r = (double)1.;
    i__1 = *m;
    for (l = i; l <= i__1; ++l) {
	s = (r__1 = a[l + j * a_dim1], fabs(r__1));
	if (s <= t) {
	    goto L530;
	}
	u = (double)1. / s;
/* Computing 2nd power */
	r__1 = t * u;
	r = r * (r__1 * r__1) + (double)1.;
	t = s;
	goto L540;
L530:
/* Computing 2nd power */
	r__1 = s * u;
	r += r__1 * r__1;
L540:
	;
    }
    s = t * sqrt(r);
    r = a[k + j * a_dim1];
    u = (double)1. / sqrt(s * (s + fabs(r)));
    if (r < (double)0.) {
	s = -(double)s;
    }
    b[j] = -(double)s;
    a[k + j * a_dim1] = u * (r + s);
    i__1 = *m;
    for (i = h; i <= i__1; ++i) {
/* L550: */
	a[i + j * a_dim1] *= u;
    }
    if (*iq == 0) {
	goto L570;
    }
    i__1 = *m;
    for (i = k; i <= i__1; ++i) {
/* L560: */
	q[i + j * q_dim1] = a[i + j * a_dim1];
    }
L570:
    i__1 = *n;
    for (l = k; l <= i__1; ++l) {
	t = (double)0.;
	i__2 = *m;
	for (i = k; i <= i__2; ++i) {
/* L580: */
	    t += a[i + j * a_dim1] * a[i + l * a_dim1];
	}
	a[k + l * a_dim1] -= t * a[k + j * a_dim1];
	d[l] = a[k + l * a_dim1];
	i__2 = *m;
	for (i = h; i <= i__2; ++i) {
/* L590: */
	    a[i + l * a_dim1] -= t * a[i + j * a_dim1];
	}
/* L600: */
    }
    goto L350;
L610:
    d[*n] = a[*n + *n * a_dim1];
    b[*n - 1] = a[*n - 1 + *n * a_dim1];
L620:
    if (jq == 0) {
	goto L650;
    }
    if (*n > *m) {
	goto L640;
    }
    if (*n == *m) {
	goto L630;
    }
    if (jq == 1) {
	hsr3_(&q[q_offset], lq, m, n);
    }
    if (jq == 2) {
	hsr4_(&q[q_offset], lq, m, n);
    }
    if (jq == 3) {
	hsr5_(&q[q_offset], lq, m, n);
    }
    goto L650;
L630:
    hsr2_(&q[q_offset], lq, m);
    goto L650;
L640:
    hsr1_(&q[q_offset], lq, m);
L650:
    if (jp == 0) {
	return 0;
    }
    if (*n <= *m) {
	goto L660;
    }
    if (jp == 1) {
	hsr3_(&p[p_offset], lp, n, m);
    }
    if (jp == 2) {
	hsr4_(&p[p_offset], lp, n, m);
    }
    if (jp == 3) {
	hsr5_(&p[p_offset], lp, n, m);
    }
    return 0;
L660:
    hsr1_(&p[p_offset], lp, n);
    return 0;
} /* bidag2_ */


static int
hsr1_(double *a, int *la, int *n)
{
    /* System generated locals */
    integer a_dim1, a_offset, i__1;

    /* Local variables */
    static integer i, j, k, l, m;
    static real s;

    /* Parameter adjustments */
    a_dim1 = *la;
    a_offset = a_dim1 + 1;
    a -= a_offset;

    /* Function Body */
    a[a_dim1 + 1] = (double)1.;
    if (*n == 1) {
	return 0;
    }
    a[(a_dim1 << 1) + 1] = (double)0.;
    if (*n > 2) {
	goto L10;
    }
    a[a_dim1 + 2] = (double)0.;
    a[(a_dim1 << 1) + 2] = (double)1.;
    return 0;
L10:
    l = *n - 2;
    m = *n - 1;
    k = *n;
    s = a[k + l * a_dim1];
    a[*n + *n * a_dim1] = (double)1. - s * a[*n + l * a_dim1];
    a[m + *n * a_dim1] = -(double)s * a[m + l * a_dim1];
L20:
    j = m;
    m = l;
    --l;
    if (l == 0) {
	goto L50;
    }
    s = (double)0.;
    i__1 = *n;
    for (i = j; i <= i__1; ++i) {
/* L30: */
	s += a[i + l * a_dim1] * a[i + k * a_dim1];
    }
    a[m + k * a_dim1] = -(double)s * a[m + l * a_dim1];
    i__1 = *n;
    for (i = j; i <= i__1; ++i) {
/* L40: */
	a[i + k * a_dim1] -= s * a[i + l * a_dim1];
    }
    goto L20;
L50:
    a[k * a_dim1 + 1] = (double)0.;
    --k;
    m = k;
    l = k - 1;
    s = -(double)a[m + l * a_dim1];
    i__1 = *n;
    for (i = k; i <= i__1; ++i) {
/* L60: */
	a[i + k * a_dim1] = s * a[i + l * a_dim1];
    }
    a[k + k * a_dim1] += (double)1.;
    if (l > 1) {
	goto L20;
    }
    i__1 = *n;
    for (i = 2; i <= i__1; ++i) {
/* L70: */
	a[i + a_dim1] = (double)0.;
    }
    return 0;
} /* hsr1_ */

static int
hsr2_(double *a, int *la, int *n)
{
    /* System generated locals */
    integer a_dim1, a_offset, i__1;

    /* Local variables */
    static integer i, j, k, l, m;
    static real s;

    /* Parameter adjustments */
    a_dim1 = *la;
    a_offset = a_dim1 + 1;
    a -= a_offset;

    /* Function Body */
    if (*n > 1) {
	goto L10;
    }
    a[a_dim1 + 1] = (double)1.;
    return 0;
L10:
    l = *n - 2;
    m = *n - 1;
    k = *n;
    s = a[*n + m * a_dim1];
    a[*n + *n * a_dim1] = (double)1. - s * a[*n + m * a_dim1];
    a[m + *n * a_dim1] = -(double)s * a[m + m * a_dim1];
L20:
    j = m;
    --m;
    if (m == 0) {
	goto L50;
    }
    s = (double)0.;
    i__1 = *n;
    for (i = j; i <= i__1; ++i) {
/* L30: */
	s += a[i + m * a_dim1] * a[i + k * a_dim1];
    }
    a[m + k * a_dim1] = -(double)s * a[m + m * a_dim1];
    i__1 = *n;
    for (i = j; i <= i__1; ++i) {
/* L40: */
	a[i + k * a_dim1] -= s * a[i + m * a_dim1];
    }
    goto L20;
L50:
    --k;
    m = k;
    s = -(double)a[k + k * a_dim1];
    i__1 = *n;
    for (i = k; i <= i__1; ++i) {
/* L60: */
	a[i + k * a_dim1] = s * a[i + k * a_dim1];
    }
    a[k + k * a_dim1] += (double)1.;
    if (k > 1) {
	goto L20;
    }
    return 0;
} /* hsr2_ */

static int
hsr3_(double *a, int *la, int *m, int *n)
{
    /* System generated locals */
    integer a_dim1, a_offset, i__1;

    /* Local variables */
    static integer i, j, k, l;
    static real s;

    /* Parameter adjustments */
    a_dim1 = *la;
    a_offset = a_dim1 + 1;
    a -= a_offset;

    /* Function Body */
    k = *n;
    if (*m >= *n) {
	goto L10;
    }
    fprintf(stderr,"ERROR: ARGUMENT M MUST BE .GE. N IN SUBROUTINE HSR3\n");
    abort();
L10:
    s = -(double)a[k + k * a_dim1];
    i__1 = *m;
    for (i = k; i <= i__1; ++i) {
/* L20: */
	a[i + k * a_dim1] = s * a[i + k * a_dim1];
    }
    a[k + k * a_dim1] += (double)1.;
    if (k == 1) {
	return 0;
    }
    l = k;
L30:
    j = l;
    --l;
    if (l == 0) {
	goto L60;
    }
    s = (double)0.;
    i__1 = *m;
    for (i = j; i <= i__1; ++i) {
/* L40: */
	s += a[i + l * a_dim1] * a[i + k * a_dim1];
    }
    a[l + k * a_dim1] = -(double)s * a[l + l * a_dim1];
    i__1 = *m;
    for (i = j; i <= i__1; ++i) {
/* L50: */
	a[i + k * a_dim1] -= s * a[i + l * a_dim1];
    }
    goto L30;
L60:
    --k;
    goto L10;
} /* hsr3_ */

static int
hsr4_(double *a, int *la, int *m, int *n)
{
    /* System generated locals */
    integer a_dim1, a_offset, i__1, i__2;

    /* Local variables */
    static integer i, j, k, l;
    static real s;

    /* Parameter adjustments */
    a_dim1 = *la;
    a_offset = a_dim1 + 1;
    a -= a_offset;

    /* Function Body */
    k = *m;
    if (*m > *n) {
	goto L10;
    }
    fprintf(stderr,"ERROR: ARGUMENT M MUST BE .GE. N IN SUBROUTINE HSR4\n");
    abort();
L10:
    s = -(double)a[k + *n * a_dim1];
    i__1 = *m;
    for (i = *n; i <= i__1; ++i) {
/* L20: */
	a[i + k * a_dim1] = s * a[i + *n * a_dim1];
    }
    a[k + k * a_dim1] += (double)1.;
    l = *n;
L30:
    j = l;
    --l;
    if (l == 0) {
	goto L60;
    }
    s = (double)0.;
    i__1 = *m;
    for (i = j; i <= i__1; ++i) {
/* L40: */
	s += a[i + l * a_dim1] * a[i + k * a_dim1];
    }
    a[l + k * a_dim1] = -(double)s * a[l + l * a_dim1];
    i__1 = *m;
    for (i = j; i <= i__1; ++i) {
/* L50: */
	a[i + k * a_dim1] -= s * a[i + l * a_dim1];
    }
    goto L30;
L60:
    --k;
    if (k > *n) {
	goto L10;
    }
    k = *m - *n;
    i__1 = k;
    for (j = 1; j <= i__1; ++j) {
	i__2 = *m;
	for (i = 1; i <= i__2; ++i) {
/* L70: */
	    a[i + j * a_dim1] = a[i + (j + *n) * a_dim1];
	}
    }
    return 0;
} /* hsr4_ */

/*      ________________________________________________________ */
/*     |                                                        | */
/*     |    PACKAGE SUBROUTINES: HSR3                           | */
/*     |________________________________________________________| */

static int
hsr5_(double *a, int *la, int *m, int *n)
{
    /* System generated locals */
    integer a_dim1, a_offset, i__1;

    /* Local variables */
    static integer i, j, k, l;
    static real s;

    /* Parameter adjustments */
    a_dim1 = *la;
    a_offset = a_dim1 + 1;
    a -= a_offset;

    /* Function Body */
    if (*m >= *n) {
	goto L10;
    }
    fprintf(stderr,"ERROR: ARGUMENT M MUST BE .GE. N IN SUBROUTINE HSR5\n");
    abort();
L10:
    if (*m == *n) {
	goto L90;
    }
    k = *m;
L20:
    s = -(double)a[k + *n * a_dim1];
    i__1 = *m;
    for (i = *n; i <= i__1; ++i) {
/* L30: */
	a[i + k * a_dim1] = s * a[i + *n * a_dim1];
    }
    a[k + k * a_dim1] += (double)1.;
    l = *n;
L40:
    j = l;
    --l;
    if (l == 0) {
	goto L70;
    }
    s = (double)0.;
    i__1 = *m;
    for (i = j; i <= i__1; ++i) {
/* L50: */
	s += a[i + l * a_dim1] * a[i + k * a_dim1];
    }
    a[l + k * a_dim1] = -(double)s * a[l + l * a_dim1];
    i__1 = *m;
    for (i = j; i <= i__1; ++i) {
/* L60: */
	a[i + k * a_dim1] -= s * a[i + l * a_dim1];
    }
    goto L40;
L70:
    --k;
    if (k > *n) {
	goto L20;
    }
L90:
    hsr3_(&a[a_offset], la, m, n);
    return 0;
} /* hsr5_ */

/*      ________________________________________________________ */
/*     |                                                        | */
/*     |  COMPUTE SINGULAR VALUE DECOMPOSITION OF A BIDIAGONAL  | */
/*     | MATRIX:  A = Q TIMES DIAGONAL MATRIX TIMES P TRANSPOSE | */
/*     |                                                        | */
/*     |    INPUT:                                              | */
/*     |                                                        | */
/*     |         D     --DIAGONAL                               | */
/*     |                                                        | */
/*     |         N     --DIMENSION OF BIDIAGONAL MATRIX         | */
/*     |                                                        | */
/*     |         U     --OFF DIAGONAL                           | */
/*     |                                                        | */
/*     |         IU    --= 0 IF U IS SUPERDIAGONAL AND = 1 IF   | */
/*     |                 U IS SUBDIAGONAL                       | */
/*     |                                                        | */
/*     |         Q     --EITHER A SEGMENT OF AN IDENTITY MATRIX | */
/*     |                 OR A SEGMENT OF THE MATRIX USED TO     | */
/*     |                 BIDIAGONALIZE THE COEFFICIENT MATRIX   | */
/*     |                                                        | */
/*     |         LQ    --LEADING (ROW) DIMENSION OF ARRAY Q     | */
/*     |                                                        | */
/*     |         MQ    --NUMBER OF MATRIX ELEMENTS CONTAINED IN | */
/*     |                 EACH COLUMN OF Q                       | */
/*     |                                                        | */
/*     |         IQ    --AN INTEGER WHICH INDICATES WHETHER     | */
/*     |                 COLUMNS OF Q TO BE PROCESSED (= 0 MEANS| */
/*     |                 NO AND = 1 MEANS YES)                  | */
/*     |                                                        | */
/*     |         LP    --LEADING (ROW) DIMENSION OF ARRAY P     | */
/*     |                                                        | */
/*     |         MP    --NUMBER OF MATRIX ELEMENTS CONTAINED IN | */
/*     |                 EACH COLUMN OF P                       | */
/*     |                                                        | */
/*     |         IP    --AN INTEGER DEFINED LIKE IQ             | */
/*     |                                                        | */
/*     |         E     --WORK ARRAY WITH AT LEAST N ELEMENTS    | */
/*     |                                                        | */
/*     |         F     --WORK ARRAY WITH AT LEAST N ELEMENTS    | */
/*     |                                                        | */
/*     |    OUTPUT:                                             | */
/*     |                                                        | */
/*     |         Q     --Q FACTOR IN THE SINGULAR VALUE DECOMP. | */
/*     |                                                        | */
/*     |         D     --SINGULAR VALUES IN DECREASING ORDER    | */
/*     |                                                        | */
/*     |         P     --P FACTOR IN THE SINGULAR VALUE DECOMP. | */
/*     |                                                        | */
/*     |    BUILTIN FUNCTIONS: ABS,AMAX1,SIGN,SQRT              | */
/*     |    PACKAGE SUBROUTINES: EIG3,FGV,HSR1-HSR5,SCL,SFT,    | */
/*     |                         SNG0,SNG1,SORT2                | */
/*     |________________________________________________________| */

static int
singb_(double *d, int *n, double *u, int *iu,
       double *q, int *lq, int *mq, int *iq,
       double *p, int *lp, int *mp, int *ip, double *e, double *f)
{
    int one = 1;

    /* System generated locals */
    integer q_dim1, q_offset, p_dim1, p_offset, i__1, i__2;
    real r__1, r__2;

    /* Local variables */
    static real b, c;
    static integer g, h, i, j, k, l, m;
    static real r, s, t, v, w, x, y, z;
    static integer j0, k2, l1;
    static real t0, t1, t2, t3;
    static integer id, jl, ll, jr, ns;

    /* Parameter adjustments */
    --f;
    --e;
    p_dim1 = *lp;
    p_offset = p_dim1 + 1;
    p -= p_offset;
    q_dim1 = *lq;
    q_offset = q_dim1 + 1;
    q -= q_offset;
    --u;
    --d;

    /* Function Body */
    if (*n > 1) {
	goto L10;
    }
    if (*iq == 1) {
	q[q_dim1 + 1] = (double)1.;
    }
    if (*ip == 1) {
	p[p_dim1 + 1] = (double)1.;
    }
    if (d[1] >= (double)0.) {
	return 0;
    }
    d[1] = -(double)d[1];
    if (*iq == 1) {
	q[q_dim1 + 1] = (double)-1.;
    }
    return 0;
L10:
    jl = *iq;
    if (jl == 0) {
	jl = 3;
    }
    if (jl != 3) {
	jl = 1;
    }
    jr = *ip;
    if (jr == 0) {
	jr = 3;
    }
    if (jr != 3) {
	jr = 2;
    }
    if (*iu == 0) {
	goto L20;
    }
    i = jl;
    jl = jr;
    jr = i;
L20:
    j = 0;
    l = *n - 1;
    k2 = *n - 2;
    i__1 = l;
    for (i = 1; i <= i__1; ++i) {
	e[i] = (double)1.;
	f[i] = (double)1.;
	if (u[i] == (double)0.) {
	    j = i;
	}
/* L30: */
	if (d[i] == (double)0.) {
	    j = i;
	}
    }
    e[*n] = (double)1.;
    f[*n] = (double)1.;
    b = (double)3.5527136788005009e-15;
    t = (double)1.;
L40:
    t *= (double).5;
    s = t + (double)1.;
    if (s > (double)1.) {
	goto L40;
    }
    t0 = (double)1. / (t + t);
/* Computing 2nd power */
    r__1 = t + t;
    t2 = r__1 * r__1;
    ns = *n * 50;
    l1 = 0;
    k = *n;
    ll = 0;
    goto L70;
L50:
    j = 0;
    i__1 = l;
    for (i = 1; i <= i__1; ++i) {
	if (u[i] == (double)0.) {
	    j = i;
	}
/* L60: */
	if (d[i] == (double)0.) {
	    j = i;
	}
    }
L70:
    if (j == 0) {
	goto L140;
    }
    if (u[j] == (double)0.) {
	goto L140;
    }
/*     ------------------------------- */
/*     |*** ZERO DIAGONAL ELEMENT ***| */
/*     ------------------------------- */
    i = j;
    v = u[j];
    u[j] = (double)0.;
    s = -(double)v * (r__1 = e[j], fabs(r__1));
/*     --------------------------- */
/*     |*** PROCESS LEFT SIDE ***| */
/*     --------------------------- */
L80:
    h = i;
    ++i;
    r = (r__1 = e[i], fabs(r__1)) * d[i];
    fgv_(&x, &y, &t, &r, &s, &e[j], &e[i]);
    if (t == (double)1.) {
	goto L90;
    }
    d[i] -= y * v;
    sng0_(&q[q_offset], lq, mq, &p[p_offset], lp, mp, &jl, &j, &i, &x, &y);
    if (i == k) {
	goto L100;
    }
    v = x * u[i];
    s = -(double)v * (r__1 = e[j], fabs(r__1));
    goto L80;
L90:
    d[i] = d[i] * y - v;
    sng1_(&q[q_offset], lq, mq, &p[p_offset], lp, mp, &jl, &j, &i, &x, &y);
    if (i == k) {
	goto L100;
    }
    v = u[i];
    u[i] = v * y;
    s = -(double)v * (r__1 = e[j], fabs(r__1));
    goto L80;
L100:
    if (j == 1) {
	goto L130;
    }
    i = j - 1;
    s = u[i];
    u[i] = (double)0.;
/*     ---------------------------- */
/*     |*** PROCESS RIGHT SIDE ***| */
/*     ---------------------------- */
L110:
    h = i;
    --i;
    r = d[h];
    fgv_(&x, &y, &t, &r, &s, &f[h], &f[j]);
    if (t == (double)1.) {
	goto L120;
    }
    d[h] = r + x * s;
    sng0_(&q[q_offset], lq, mq, &p[p_offset], lp, mp, &jr, &h, &j, &x, &y);
    if (h == 1) {
	goto L130;
    }
    s = -(double)y * u[i];
    goto L110;
L120:
    d[h] = x * r + s;
    sng1_(&q[q_offset], lq, mq, &p[p_offset], lp, mp, &jr, &h, &j, &x, &y);
    if (h == 1) {
	goto L130;
    }
    s = -(double)u[i];
    u[i] = x * u[i];
    goto L110;
L130:
    scl_(&d[1], &u[1], n, &q[q_offset], lq, mq, &p[p_offset], lp, mp, &e[1], &
	    f[1], &b, &one, &k, &jl, &jr);
L140:
    ++j;
    if (j == k) {
	goto L320;
    }
    s = (double)0.;
    t = (double)0.;
/*     ----------------------------- */
/*     |*** SET ERROR TOLERANCE ***| */
/*     ----------------------------- */
    i__1 = l;
    for (i = j; i <= i__1; ++i) {
	x = (r__1 = d[i] * e[i] * (d[i] * f[i]), fabs(r__1));
	y = (r__1 = u[i] * e[i] * (u[i] * f[i + 1]), fabs(r__1));
/* Computing MAX */
	r__1 = max(s,x);
	s = dmax(r__1,y);
/* L150: */
	t = t + x + y;
    }
    x = (r__1 = e[k] * d[k] * (f[k] * d[k]), fabs(r__1));
    s = dmax(s,x);
    t3 = s * t2;
    t += x;
    if (t == (double)0.) {
	t = (double)1.;
    }
    t1 = t0 / t;
    goto L280;
L160:
    ++ll;
    if (ll > ns) {
	goto L530;
    }
    if (l > j) {
	goto L170;
    }
    s = (double)0.;
    t = (double)0.;
    goto L180;
L170:
    s = u[k2];
    t = e[k2];
/*     ----------------------- */
/*     |*** COMPUTE SHIFT ***| */
/*     ----------------------- */
L180:
    sft_(&c, &d[k], &d[l], &u[l], &s, &e[k], &e[l], &t, &f[k], &f[l]);
    v = (r__1 = e[j], fabs(r__1));
    w = (r__1 = f[j], fabs(r__1));
    t = d[j] * w;
    r = t * (d[j] * v) - c;
    s = t * (u[j] * v);
    id = 1;
    j0 = j;
    i = j;
    h = j - 1;
L190:
    g = h;
    h = i;
    ++i;
    z = (r__1 = f[i], fabs(r__1));
/*     ---------------------------- */
/*     |*** PROCESS RIGHT SIDE ***| */
/*     ---------------------------- */
    fgv_(&x, &y, &t, &r, &s, &f[h], &f[i]);
    v = d[h];
    if (t == (double)1.) {
	goto L210;
    }
    if (h == j) {
	goto L200;
    }
    t = u[g] + x * s;
    u[g] = t;
    if ((r__1 = t * e[g] * (t * f[h]), fabs(r__1)) > t3) {
	goto L200;
    }
    j = h;
    id = 1;
L200:
    r = v + x * u[h];
    s = x * d[i];
    u[h] -= y * v;
    sng0_(&q[q_offset], lq, mq, &p[p_offset], lp, mp, &jr, &h, &i, &x, &y);
    goto L230;
L210:
    if (h == j) {
	goto L220;
    }
    t = x * u[g] + s;
    u[g] = t;
    if ((r__1 = t * e[g] * (t * f[h]), fabs(r__1)) > t3) {
	goto L220;
    }
    j = h;
    id = 1;
L220:
    r = x * v + u[h];
    s = d[i];
    u[h] = y * u[h] - v;
    d[i] = y * s;
    sng1_(&q[q_offset], lq, mq, &p[p_offset], lp, mp, &jr, &h, &i, &x, &y);
/*     --------------------------- */
/*     |*** PROCESS LEFT SIDE ***| */
/*     --------------------------- */
L230:
    fgv_(&x, &y, &t, &r, &s, &e[h], &e[i]);
    if (t == (double)1.) {
	goto L250;
    }
    t = r + x * s;
    d[h] = t;
    if ((r__1 = t * e[h] * (t * f[h]), fabs(r__1)) > t3) {
	goto L240;
    }
    id = 0;
    j = h;
L240:
    r = u[h] + x * d[i];
    d[i] -= y * u[h];
    u[h] = r;
    sng0_(&q[q_offset], lq, mq, &p[p_offset], lp, mp, &jl, &h, &i, &x, &y);
    if (i == k) {
	goto L270;
    }
    s = x * u[i];
    goto L190;
L250:
    t = s + x * r;
    d[h] = t;
    if ((r__1 = t * e[h] * (t * f[h]), fabs(r__1)) > t3) {
	goto L260;
    }
    id = 0;
    j = h;
L260:
    r = d[i] + x * u[h];
    d[i] = y * d[i] - u[h];
    u[h] = r;
    sng1_(&q[q_offset], lq, mq, &p[p_offset], lp, mp, &jl, &h, &i, &x, &y);
    if (i == k) {
	goto L270;
    }
    s = u[i];
    u[i] = s * y;
    goto L190;
L270:
    scl_(&d[1], &u[1], n, &q[q_offset], lq, mq, &p[p_offset], lp, mp, &e[1], &
	    f[1], &b, &j0, &k, &jl, &jr);
    if (id == 0) {
	goto L70;
    }
L280:
    w = e[l];
    x = e[k];
    y = f[l];
    z = f[k];
    r = (r__1 = x * d[k] * (z * d[k]), fabs(r__1));
    s = (r__1 = w * d[l] * (y * d[l]), fabs(r__1));
    t = (r__1 = x * u[l] * (y * u[l]), fabs(r__1));
/*     ------------------------------ */
/*     |*** TEST FOR CONVERGENCE ***| */
/*     ------------------------------ */
    if (s * t1 * (t * t1) > (double)1.) {
	goto L160;
    }
    ++l1;
    if (l1 > 40) {
	goto L290;
    }
    if (t == (double)0.) {
	goto L290;
    }
    r += t;
    if (s / r * (t / r) > t2) {
	goto L160;
    }
L290:
    l1 = 0;
    if (s > r) {
	goto L310;
    }
    r = -(double)d[k] * fabs(x);
    s = u[l] * fabs(w);
    fgv_(&w, &y, &t, &r, &s, &e[l], &e[k]);
    x = e[k];
    if (t == (double)1.) {
	goto L300;
    }
    d[k] -= y * u[l];
    sng0_(&q[q_offset], lq, mq, &p[p_offset], lp, mp, &jl, &l, &k, &w, &y);
    goto L310;
L300:
    d[l] *= w;
    d[k] = y * d[k] - u[l];
    sng1_(&q[q_offset], lq, mq, &p[p_offset], lp, mp, &jl, &l, &k, &w, &y);
L310:
    r__1 = sqrt((fabs(x)));
    r__2 = sqrt((fabs(z)));
    t = r_sign(&r__1, &x) * d[k] * r_sign(&r__2, &z);
    if (t < (double)0.) {
	e[k] = -(double)e[k];
    }
    d[k] = fabs(t);
    k = l;
    l = k2;
    --k2;
    if (k > j) {
	goto L280;
    }
L320:
    x = e[k];
    z = f[k];
    r__1 = sqrt((fabs(x)));
    r__2 = sqrt((fabs(z)));
    t = r_sign(&r__1, &x) * d[k] * r_sign(&r__2, &z);
    if (t < (double)0.) {
	e[k] = -(double)e[k];
    }
    d[k] = fabs(t);
    k = l;
    l = k2;
    --k2;
    if (k > 1) {
	goto L50;
    }
    if (k == 0) {
	goto L330;
    }
    goto L320;
/*     ------------------------- */
/*     |*** RESCALE P AND Q ***| */
/*     ------------------------- */
L330:
    switch ((int)jl) {
	case 1:  goto L340;
	case 2:  goto L360;
	case 3:  goto L380;
    }
L340:
    i__1 = *n;
    for (j = 1; j <= i__1; ++j) {
	t = e[j];
	r__1 = sqrt((fabs(t)));
	t = r_sign(&r__1, &t);
	i__2 = *mq;
	for (i = 1; i <= i__2; ++i) {
/* L350: */
	    q[i + j * q_dim1] *= t;
	}
    }
    goto L380;
L360:
    i__2 = *n;
    for (j = 1; j <= i__2; ++j) {
	t = e[j];
	r__1 = sqrt((fabs(t)));
	t = r_sign(&r__1, &t);
	i__1 = *mp;
	for (i = 1; i <= i__1; ++i) {
/* L370: */
	    p[i + j * p_dim1] *= t;
	}
    }
L380:
    switch ((int)jr) {
	case 1:  goto L390;
	case 2:  goto L410;
	case 3:  goto L430;
    }
L390:
    i__1 = *n;
    for (j = 1; j <= i__1; ++j) {
	t = f[j];
	r__1 = sqrt((fabs(t)));
	t = r_sign(&r__1, &t);
	i__2 = *mq;
	for (i = 1; i <= i__2; ++i) {
/* L400: */
	    q[i + j * q_dim1] *= t;
	}
    }
    goto L430;
L410:
    i__2 = *n;
    for (j = 1; j <= i__2; ++j) {
	t = f[j];
	r__1 = sqrt((fabs(t)));
	t = r_sign(&r__1, &t);
	i__1 = *mp;
	for (i = 1; i <= i__1; ++i) {
/* L420: */
	    p[i + j * p_dim1] *= t;
	}
    }
/*     -------------------------------- */
/*     |*** REORDER THE EIGENPAIRS ***| */
/*     -------------------------------- */
L430:
    sort2_(&d[1], &e[1], &f[1], n);
    i__1 = *n;
    for (i = 1; i <= i__1; ++i) {
	j = e[i];
/* L440: */
	f[j] = (real) i;
    }
    m = *n + 1;
    i__1 = *n;
    for (j = 1; j <= i__1; ++j) {
	l = m - j;
	k = e[l];
	i = f[j];
	e[i] = (real) k;
	f[k] = (real) i;
	t = d[j];
	d[j] = d[k];
	d[k] = t;
	if (jl == 1) {
	    goto L450;
	}
	if (jr != 1) {
	    goto L480;
	}
L450:
	s = (double)0.;
	i__2 = *mq;
	for (i = 1; i <= i__2; ++i) {
	    t = q[i + k * q_dim1];
	    q[i + k * q_dim1] = q[i + j * q_dim1];
	    q[i + j * q_dim1] = t;
/* L460: */
	    s += t * t;
	}
	s = (double)1. / sqrt(s);
	i__2 = *mq;
	for (i = 1; i <= i__2; ++i) {
/* L470: */
	    q[i + j * q_dim1] = s * q[i + j * q_dim1];
	}
L480:
	if (jr == 2) {
	    goto L490;
	}
	if (jl != 2) {
	    goto L520;
	}
L490:
	s = (double)0.;
	i__2 = *mp;
	for (i = 1; i <= i__2; ++i) {
	    t = p[i + k * p_dim1];
	    p[i + k * p_dim1] = p[i + j * p_dim1];
	    p[i + j * p_dim1] = t;
/* L500: */
	    s += t * t;
	}
	s = (double)1. / sqrt(s);
	i__2 = *mp;
	for (i = 1; i <= i__2; ++i) {
/* L510: */
	    p[i + j * p_dim1] = s * p[i + j * p_dim1];
	}
L520:
	;
    }
    e[1] = (real) (*n);
    return 0;
L530:
    k = *n - k + 1;
    fprintf(stderr,"SINCE THE STOPPING CRITERION NOT SATISFIED\n");
    fprintf(stderr,"AFTER %d ITERATIONS, WE STOP WHILE COMPUTING\n", ns);
    fprintf(stderr,"EIGENVALUE NUMBER %d", k);
    e[1] = (real) k;
    return 0;
} /* singb_ */

/* % */
static int
fgv_(double *x, double *y, double *s, double *p, double *q,
     double *a, double *b)
{
    /* System generated locals */
    real r__1;

    /* Local variables */
    static real c, r, t;

    if (fabs(*p) > fabs(*q)) {
	goto L10;
    }
    if (*q == (double)0.) {
	goto L110;
    }
    r = *a / *b;
    *s = *p / *q;
    t = fabs(r) * *s * *s;
    if (t < (double)1.) {
	goto L70;
    }
    t /= t + (double)1.;
    r = *b / *a;
    *s = *q / *p;
    goto L20;
L10:
    r = *b / *a;
    *s = *q / *p;
    t = fabs(r) * *s * *s;
    if (t > (double)1.) {
	goto L60;
    }
    t = (double)1. / (t + (double)1.);
L20:
    r__1 = *a * t;
    *a = r_sign(&r__1, p);
    if (r_sign(&r, p) == r) {
	goto L40;
    }
    *b = -(double)(r__1 = *b * t, fabs(r__1));
    goto L50;
L40:
    *b = (r__1 = *b * t, fabs(r__1));
L50:
    *y = *s;
    *x = fabs(r) * *s;
    *s = (double)0.;
    return 0;
L60:
    t /= t + (double)1.;
    r = *a / *b;
    *s = *p / *q;
    goto L80;
L70:
    t = (double)1. / (t + (double)1.);
L80:
    c = *a;
    r__1 = *b * t;
    *a = r_sign(&r__1, q);
    if (r_sign(&r, q) == r) {
	goto L90;
    }
    *b = -(double)(r__1 = c * t, fabs(r__1));
    goto L100;
L90:
    *b = (r__1 = c * t, fabs(r__1));
L100:
    *y = *s;
    *x = fabs(r) * *s;
    *s = (double)1.;
    return 0;
L110:
    *x = (double)0.;
    *y = (double)0.;
    *s = (double)0.;
    return 0;
} /* fgv_ */

/* % */
static int
sng0_(double *q, int *lq, int *m, double *p, int *lp, int *n,
      int *l, int *j, int *k, double *x, double *y)
{
    /* System generated locals */
    integer q_dim1, q_offset, p_dim1, p_offset, i__1;

    /* Local variables */
    static integer i;
    static real s, t;

    /* Parameter adjustments */
    p_dim1 = *lp;
    p_offset = p_dim1 + 1;
    p -= p_offset;
    q_dim1 = *lq;
    q_offset = q_dim1 + 1;
    q -= q_offset;

    /* Function Body */
    switch ((int)*l) {
	case 1:  goto L10;
	case 2:  goto L30;
	case 3:  goto L50;
    }
L10:
    i__1 = *m;
    for (i = 1; i <= i__1; ++i) {
	t = q[i + *j * q_dim1];
	s = q[i + *k * q_dim1];
	q[i + *j * q_dim1] = t + *x * s;
/* L20: */
	q[i + *k * q_dim1] = s - *y * t;
    }
    return 0;
L30:
    i__1 = *n;
    for (i = 1; i <= i__1; ++i) {
	t = p[i + *j * p_dim1];
	s = p[i + *k * p_dim1];
	p[i + *j * p_dim1] = t + *x * s;
/* L40: */
	p[i + *k * p_dim1] = s - *y * t;
    }
L50:
    return 0;
} /* sng0_ */

/* % */
static int
sng1_(double *q, int *lq, int *m, double *p,
      int *lp, int *n, int *l, int *j, int *k, double *x, double *y)
{
    /* System generated locals */
    integer q_dim1, q_offset, p_dim1, p_offset, i__1;

    /* Local variables */
    static integer i;
    static real s, t;

    /* Parameter adjustments */
    p_dim1 = *lp;
    p_offset = p_dim1 + 1;
    p -= p_offset;
    q_dim1 = *lq;
    q_offset = q_dim1 + 1;
    q -= q_offset;

    /* Function Body */
    switch ((int)*l) {
	case 1:  goto L10;
	case 2:  goto L30;
	case 3:  goto L50;
    }
L10:
    i__1 = *m;
    for (i = 1; i <= i__1; ++i) {
	t = q[i + *j * q_dim1];
	s = q[i + *k * q_dim1];
	q[i + *j * q_dim1] = *x * t + s;
/* L20: */
	q[i + *k * q_dim1] = *y * s - t;
    }
    return 0;
L30:
    i__1 = *n;
    for (i = 1; i <= i__1; ++i) {
	t = p[i + *j * p_dim1];
	s = p[i + *k * p_dim1];
	p[i + *j * p_dim1] = *x * t + s;
/* L40: */
	p[i + *k * p_dim1] = *y * s - t;
    }
L50:
    return 0;
} /* sng1_ */

/* % */
static int
sft_(double *s, double *a, double *b, double *c,
     double *d, double *e2, double *e1, double *e0, double *f2, double *f1)
{
    static real w, x, y, z, g0, g1, g2, h1, h2;

    g0 = fabs(*e0);
    g1 = fabs(*e1);
    g2 = fabs(*e2);
    h1 = fabs(*f1);
    h2 = fabs(*f2);
    w = *a * g2 * (*a * h2) + *c * g1 * (*c * h2);
    x = *b * g1 * (*b * h1) + *d * g0 * (*d * h1);
    y = *b * g1 * (*c * h1);
    z = *b * g1 * (*c * h2);
    eig3_(s, s, &x, &w, &y, &z);
    return 0;
} /* sft_ */

/* % */
static int
scl_(double *d, double *u, int *n, double *q,
     int *lq, int *mq, double *p, int *lp, int *mp,
     double *e, double *f, double *b,
     int *j, int *k, int *jl, 
     int *jr)
{
    /* System generated locals */
    integer p_dim1, p_offset, q_dim1, q_offset, i__1, i__2;
    real r__1, r__2;

    /* Local variables */
    static integer h, i, l, m;
    static real r, s, t, v;

    /* Parameter adjustments */
    --f;
    --e;
    p_dim1 = *lp;
    p_offset = p_dim1 + 1;
    p -= p_offset;
    q_dim1 = *lq;
    q_offset = q_dim1 + 1;
    q -= q_offset;
    --u;
    --d;

    /* Function Body */
    t = (double)1.;
    i__1 = *k;
    for (i = *j; i <= i__1; ++i) {
	if ((r__1 = e[i], fabs(r__1)) < t) {
	    t = (r__2 = e[i], fabs(r__2));
	}
/* L10: */
	if ((r__1 = f[i], fabs(r__1)) < t) {
	    t = (r__2 = f[i], fabs(r__2));
	}
    }
    if (t > *b) {
	return 0;
    }
/*     ---------------------------- */
/*     |*** RESCALE THE MATRIX ***| */
/*     ---------------------------- */
    r = e[*j];
    r__1 = sqrt((fabs(r)));
    r = r_sign(&r__1, &r);
    e[*j] = (double)1.;
    s = f[*j];
    r__1 = sqrt((fabs(s)));
    s = r_sign(&r__1, &s);
    f[*j] = (double)1.;
    d[*j] = r * d[*j] * s;
    t = r;
    if (*jl == 1) {
	goto L20;
    }
    if (*jr != 1) {
	goto L40;
    }
    t = s;
L20:
    i__1 = *mq;
    for (i = 1; i <= i__1; ++i) {
/* L30: */
	q[i + *j * q_dim1] *= t;
    }
L40:
    t = s;
    if (*jr == 2) {
	goto L50;
    }
    if (*jl != 2) {
	goto L70;
    }
    t = r;
L50:
    i__1 = *mp;
    for (i = 1; i <= i__1; ++i) {
/* L60: */
	p[i + *j * p_dim1] *= t;
    }
L70:
    l = *j + 1;
    h = *j;
    i__1 = *k;
    for (m = l; m <= i__1; ++m) {
	t = e[m];
	r__1 = sqrt((fabs(t)));
	t = r_sign(&r__1, &t);
	e[m] = (double)1.;
	s = f[m];
	r__1 = sqrt((fabs(s)));
	s = r_sign(&r__1, &s);
	f[m] = (double)1.;
	d[m] = s * d[m] * t;
	u[h] = r * u[h] * s;
	h = m;
	r = t;
	v = t;
	if (*jl == 1) {
	    goto L80;
	}
	if (*jr != 1) {
	    goto L100;
	}
	v = s;
L80:
	i__2 = *mq;
	for (i = 1; i <= i__2; ++i) {
/* L90: */
	    q[i + m * q_dim1] *= v;
	}
L100:
	v = s;
	if (*jr == 2) {
	    goto L110;
	}
	if (*jl != 2) {
	    goto L130;
	}
	v = t;
L110:
	i__2 = *mp;
	for (i = 1; i <= i__2; ++i) {
/* L120: */
	    p[i + m * p_dim1] *= v;
	}
L130:
	;
    }
    return 0;
} /* scl_ */

static int
eig3_(double *ea, double *eb, double *a, double *b, double *y, double *z)
{
    /* Local variables */
    static real c, s, t;

    t = (*b - *a) * (double).5;
    c = sqrt((fabs(*y))) * sqrt((fabs(*z)));
    if (fabs(t) > fabs(c)) {
	goto L30;
    }
    if (c != (double)0.) {
	goto L10;
    }
    *ea = *a;
    *eb = *b;
    return 0;
L10:
    t /= fabs(c);
    s = fabs(c) / (fabs(t) + sqrt(t * t + (double)1.));
    if (t < (double)0.) {
	goto L20;
    }
    *ea = *a - s;
    *eb = *b + s;
    return 0;
L20:
    *ea = *a + s;
    *eb = *b - s;
    return 0;
L30:
    t = fabs(c) / t;
    s = t * fabs(c) / (sqrt(t * t + (double)1.) + (double)1.);
    *ea = *a - s;
    *eb = *b + s;
    return 0;
} /* eig3_ */

/*      ________________________________________________________ */
/*     |                                                        | */
/*     |            SORT AN ARRAY IN INCREASING ORDER           | */
/*     |                                                        | */
/*     |    INPUT:                                              | */
/*     |                                                        | */
/*     |         X     --ARRAY OF NUMBERS                       | */
/*     |                                                        | */
/*     |         W     --WORKING ARRAY (LENGTH  AT LEAST N)     | */
/*     |                                                        | */
/*     |         N     --NUMBER OF ARRAY ELEMENTS TO SORT       | */
/*     |                                                        | */
/*     |    OUTPUT:                                             | */
/*     |                                                        | */
/*     |         X     --ORIGINAL ARRAY                         | */
/*     |                                                        | */
/*     |         Y     --INDICES OF X GIVING INCREASING ORDER   | */
/*     |________________________________________________________| */

static int
sort2_(double *x, double *y, double *w, int *n)
{
    static integer i, j, k, l, m, p, q;
    static real s, t;

    /* Parameter adjustments */
    --w;
    --y;
    --x;

    /* Function Body */
    i = 1;
L10:
    k = i;
L20:
    j = i;
    y[i] = (real) i;
    ++i;
    if (j == *n) {
	goto L30;
    }
    if (x[i] >= x[j]) {
	goto L20;
    }
    w[k] = (real) i;
    goto L10;
L30:
    if (k == 1) {
	return 0;
    }
    w[k] = (real) (*n + 1);
L40:
    m = 1;
    l = 1;
L50:
    i = l;
    if (i > *n) {
	goto L120;
    }
    p = y[i];
    s = x[p];
    j = w[i];
    k = j;
    if (j > *n) {
	goto L100;
    }
    q = y[j];
    t = x[q];
    l = w[j];
    y[i] = (real) l;
L60:
    if (s > t) {
	goto L70;
    }
    w[m] = (real) p;
    ++m;
    ++i;
    if (i == k) {
	goto L80;
    }
    p = y[i];
    s = x[p];
    goto L60;
L70:
    w[m] = (real) q;
    ++m;
    ++j;
    if (j == l) {
	goto L110;
    }
    q = y[j];
    t = x[q];
    goto L60;
L80:
    w[m] = (real) q;
    k = m + l - j;
    i = j - m;
L90:
    ++m;
    if (m == k) {
	goto L50;
    }
    w[m] = y[m + i];
    goto L90;
L100:
    y[i] = (real) j;
    l = j;
L110:
    w[m] = (real) p;
    k = m + k - i;
    i -= m;
    goto L90;
L120:
    i = 1;
L130:
    k = i;
    j = y[i];
L140:
    y[i] = w[i];
    ++i;
    if (i < j) {
	goto L140;
    }
    w[k] = (real) i;
    if (i <= *n) {
	goto L130;
    }
    if (k > 1) {
	goto L40;
    }
    return 0;
} /* sort2_ */

mpqc-2.3.1/src/lib/math/scmat/util.cc0000644001335200001440000000562607731623764016743 0ustar  cljanssusers//
// util.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

#include 
#include 

namespace sc {

class BlockOpThread: public Thread {
    int me_;
    int n_;
    Ref op_;
    Ref blocklist_;
  public:
    BlockOpThread(int me,
                  int n,
                  const Ref& op,
                  const Ref &blocklist);
    void run();
};

}

using namespace sc;

BlockOpThread::BlockOpThread(int me,
                             int n,
                             const Ref& op,
                             const Ref &blocklist)
{
  me_ = me;
  n_ = n;
  op_ = op;
  blocklist_ = blocklist;
}

void
BlockOpThread::run()
{
  unsigned long count = 0;
  SCMatrixBlockListIter i;
  for (i = blocklist_->begin(); i != blocklist_->end(); i++,count++) {
      if (count%n_ == me_) {
          op_->process_base(i.block());
        }
    }
}

void
sc::scmat_perform_op_on_blocks(const Ref& op,
                               const Ref &blocklist)
{
  Ref thr = ThreadGrp::get_default_threadgrp();

  for (int i=0; inthread(); i++) {
      thr->add_thread(i,0);
    }

  Ref *ops = new Ref[thr->nthread()];

  int nthread;
  if (op->threadsafe()) {
      nthread = thr->nthread();
      for (int i=0; icloneable()) {
      nthread = thr->nthread();
      ops[0] = op;
      for (int i=1; iclone();
    }
  else {
      ops[0] = op;
      nthread = 1;
    }

  for (int i=0; iadd_thread(i, new BlockOpThread(i,nthread,ops[i],blocklist));
    }

  thr->start_threads();
  thr->wait_threads();
  thr->delete_threads();

  if (!op->threadsafe() && op->cloneable() && op->has_collect()) {
      for (int i = 1; i < nthread; i++) {
          ops[0]->collect(ops[i]);
        }
    }

  delete[] ops;
}

����������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/util.h����������������������������������������������������������������0000644�0013352�0000144�00000000431�07731623764�016572� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������
#ifndef _math_scmat_util_h
#define _math_scmat_util_h

#include 
#include 

namespace sc {

  void
  scmat_perform_op_on_blocks(const Ref& op,
                             const Ref &blocklist);

};

#endif
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/vector3.cc������������������������������������������������������������0000644�0013352�0000144�00000013505�07452522326�017336� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// vector3.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 

#include 
#include 
#include 

#include 
#include 

using namespace std;
using namespace sc;

namespace sc {

////////////////////////////////////////////////////////////////////////
// DVector3

SCVector3::SCVector3(const Ref&keyval)
{
  _v[0] = keyval->doublevalue(0);
  _v[1] = keyval->doublevalue(1);
  _v[2] = keyval->doublevalue(2);
}

SCVector3::SCVector3(const RefSCVector&x)
{
  if (x.dim().n() != 3) {
      ExEnv::errn() << indent << "SCVector3::SCVector3(RefSCVEctor&): bad length\n";
      abort();
    }
  _v[0] = x.get_element(0);
  _v[1] = x.get_element(1);
  _v[2] = x.get_element(2);
};

SCVector3
operator*(double d,const SCVector3& v)
{
  SCVector3 result;
  for (int i=0; i<3; i++) result[i] = d * v[i];
  return result;
}

SCVector3 SCVector3::operator*(double d) const
{
  return d*(*this);
}

SCVector3 SCVector3::cross(const SCVector3&v) const
{
  SCVector3 result(_v[1]*v._v[2]-_v[2]*v._v[1],
                _v[2]*v._v[0]-_v[0]*v._v[2],
                _v[0]*v._v[1]-_v[1]*v._v[0]);
  return result;
}

SCVector3 SCVector3::perp_unit(const SCVector3&v) const
{
  // try the cross product
  SCVector3 result(_v[1]*v._v[2]-_v[2]*v._v[1],
                   _v[2]*v._v[0]-_v[0]*v._v[2],
                   _v[0]*v._v[1]-_v[1]*v._v[0]);
  double resultdotresult = result.dot(result);
  if (resultdotresult < 1.e-16) {
      // the cross product is too small to normalize

      // find the largest of this and v
      double dotprodt = this->dot(*this);
      double dotprodv = v.dot(v);
      const SCVector3 *d;
      double dotprodd;
      if (dotprodt < dotprodv) {
          d = &v;
          dotprodd = dotprodv;
        }
      else {
          d = this;
          dotprodd = dotprodt;
        }
      // see if d is big enough
      if (dotprodd < 1.e-16) {
          // choose an arbitrary vector, since the biggest vector is small
          result[0] = 1.0;
          result[1] = 0.0;
          result[2] = 0.0;
          return result;
        }
      else {
          // choose a vector perpendicular to d
          // choose it in one of the planes xy, xz, yz
          // choose the plane to be that which contains the two largest
          // components of d
          double absd[3];
          absd[0] = fabs(d->_v[0]);
          absd[1] = fabs(d->_v[1]);
          absd[2] = fabs(d->_v[2]);
          int axis0, axis1;
          if (absd[0] < absd[1]) {
              axis0 = 1;
              if (absd[0] < absd[2]) {
                  axis1 = 2;
                }
              else {
                  axis1 = 0;
                }
            }
          else {
              axis0 = 0;
              if (absd[1] < absd[2]) {
                  axis1 = 2;
                }
              else {
                  axis1 = 1;
                }
            }
          result[0] = 0.0;
          result[1] = 0.0;
          result[2] = 0.0;
          // do the pi/2 rotation in the plane
          result[axis0] = d->_v[axis1];
          result[axis1] = -d->_v[axis0];
        }
      result.normalize();
      return result;
    }
  else {
      // normalize the cross product and return the result
      result *= 1.0/sqrt(resultdotresult);
      return result;
    }
}

void SCVector3::rotate(double theta,SCVector3&axis)
{
  SCVector3 result;
  SCVector3 unitaxis = axis;
  unitaxis.normalize();

  // split this into parallel and perpendicular components along axis
  SCVector3 parallel = axis * (this->dot(axis) / axis.dot(axis));
  SCVector3 perpendicular = (*this) - parallel;

  // form a unit vector perpendicular to parallel and perpendicular
  SCVector3 third_axis = axis.perp_unit(perpendicular);
  third_axis = third_axis * perpendicular.norm();

  result = parallel + cos(theta) * perpendicular + sin(theta) * third_axis;
  (*this) = result;
}

void SCVector3::normalize()
{
  double tmp=0.0;
  int i;
  for (i=0; i<3; i++) tmp += _v[i]*_v[i];
  tmp = 1.0/sqrt(tmp);
  for (i=0; i<3; i++) _v[i] *= tmp;
}

double
SCVector3::maxabs() const
{
  double result = fabs(_v[0]);
  double tmp;
  if ((tmp = fabs(_v[1])) > result) result = tmp;
  if ((tmp = fabs(_v[2])) > result) result = tmp;
  return result;
}

void
SCVector3::spherical_to_cartesian(SCVector3&cart) const
{
  cart.spherical_coord(theta(), phi(), r());
}

void SCVector3::print(ostream& os) const
{
  os << indent << "{"
     << setw(8) << setprecision(5) << x() << " "
     << setw(8) << setprecision(5) << y() << " "
     << setw(8) << setprecision(5) << z() << "}"
     << endl;
}

ostream &
operator<<(ostream&o, const SCVector3 &v)
{
  o << scprintf("{% 8.5f % 8.5f % 8.5f}", v.x(), v.y(), v.z());
  return o;
}

}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/vector3.h�������������������������������������������������������������0000644�0013352�0000144�00000011351�07452522326�017175� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// vector3.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _math_scmat_vector3_h
#define _math_scmat_vector3_h
#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 

#include 
#include 

namespace sc {

class RefSCVector;
class SCMatrix3;

class SCVector3
{
    friend class SCMatrix3;
  private:
    double _v[3];
  public:
    SCVector3() {}
    SCVector3(const double p[3]) {
        _v[0] = p[0]; _v[1] = p[1]; _v[2] = p[2];
      }
    SCVector3(double d) { _v[0] = d; _v[1] = d; _v[2] = d; }
    SCVector3(double x,double y,double z) {
        _v[0] = x; _v[1] = y; _v[2] = z;
      }
    SCVector3(const SCVector3&p) {
        _v[0] = p._v[0]; _v[1] = p._v[1]; _v[2] = p._v[2];
      }
    SCVector3(const RefSCVector&);
    SCVector3(const Ref&);
    void normalize();
    SCVector3 operator -() { return SCVector3(-_v[0],-_v[1],-_v[2]); }
    SCVector3 operator*(double) const;
    void operator = (const double *x) {
        _v[0] = x[0];
        _v[1] = x[1];
        _v[2] = x[2];
      }
    void operator = (const SCVector3& x) {
        _v[0] = x._v[0];
        _v[1] = x._v[1];
        _v[2] = x._v[2];
      }
    void operator = (double d) { _v[0] = d; _v[1] = d; _v[2] = d; }
    void operator -= (const SCVector3& v) {
        _v[0] -= v._v[0];
        _v[1] -= v._v[1];
        _v[2] -= v._v[2];
      }
    void operator += (const SCVector3& v) {
        _v[0] += v._v[0];
        _v[1] += v._v[1];
        _v[2] += v._v[2];
      }
    void operator *= (double m) { _v[0] *= m; _v[1] *= m; _v[2] *= m; }
    SCVector3 operator+(const SCVector3&v) const {
        SCVector3 result;
        result._v[0] = _v[0] + v._v[0];
        result._v[1] = _v[1] + v._v[1];
        result._v[2] = _v[2] + v._v[2];
        return result;
      }
    SCVector3 operator-(const SCVector3&v) const {
        SCVector3 result;
        result._v[0] = _v[0] - v._v[0];
        result._v[1] = _v[1] - v._v[1];
        result._v[2] = _v[2] - v._v[2];
        return result;
      }
    double dot(const SCVector3&v) const {
        return _v[0]*v._v[0] + _v[1]*v._v[1] + _v[2]*v._v[2]; }
    SCVector3 cross(const SCVector3&) const;
    // returns a unit vector that is perpendicular to the two vectors
    SCVector3 perp_unit(const SCVector3&) const;
    void spherical_coord(double theta, double phi, 
                         double r);
    void spherical_to_cartesian(SCVector3&cart) const;
    double maxabs() const;
    // this returns the length of the difference vector
    double dist(const SCVector3&) const;
    void rotate(double theta,SCVector3 &v);
    double norm() const { return sqrt(this->dot(*this)); }
    double& elem(int xyz) { return _v[xyz]; }
    const double& elem(int xyz) const { return _v[xyz]; }
    double& operator [] (int i) { return _v[i]; }
    const double& operator [] (int i) const { return _v[i]; }
    double& operator () (int i) { return _v[i]; }
    const double& operator () (int i) const { return _v[i]; }
    const double* data() const { return _v; }
    double* data() { return _v; }
    double& x() { return _v[0]; }
    double& y() { return _v[1]; }
    double& z() { return _v[2]; }
    const double& x() const { return _v[0]; }
    const double& y() const { return _v[1]; }
    const double& z() const { return _v[2]; }
    double& r() { return _v[0]; }
    double& theta() { return _v[1]; }
    double& phi() { return _v[2]; }
    const double& r() const { return _v[0]; }
    const double& theta() const { return _v[1]; }
    const double& phi() const { return _v[2]; }
    void print(std::ostream& =ExEnv::out0()) const;
};
SCVector3 operator*(double,const SCVector3&);
std::ostream &operator<<(std::ostream&, const SCVector3 &);

}

#ifdef INLINE_FUNCTIONS
#include 
#endif

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/vector3_i.cc����������������������������������������������������������0000644�0013352�0000144�00000002154�07333615144�017643� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// vector3_i.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#undef INLINE_FUNCTIONS

#include 
#include 
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/scmat/vector3_i.h�����������������������������������������������������������0000644�0013352�0000144�00000003057�07452522326�017511� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// vector3_i.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma interface
#endif

#ifdef INLINE_FUNCTIONS
#define INLINE inline
#else
#define INLINE
#endif

namespace sc {

INLINE void
SCVector3::spherical_coord(double theta, double phi,
                           double r)
{
  double rsin_theta = r*sin(theta);
  _v[0]=rsin_theta*cos(phi);
  _v[1]=rsin_theta*sin(phi);
  _v[2]=r*cos(theta);
}

INLINE  double
SCVector3::dist(const SCVector3 &s) const
{
  double x=_v[0]-s._v[0],y=_v[1]-s._v[1],z=_v[2]-s._v[2];
  return sqrt(x*x + y*y + z*z);
}

}

#undef INLINE

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/symmetry/�������������������������������������������������������������������0000755�0013352�0000144�00000000000�10410320742�016202� 5����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/symmetry/Makefile�����������������������������������������������������������0000644�0013352�0000144�00000003234�07452705524�017665� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#
# Makefile
#
# Copyright (C) 1996 Limit Point Systems, Inc.
#
# Author: Edward Seidl 
# Maintainer: LPS
#
# This file is part of the SC Toolkit.
#
# The SC Toolkit is free software; you can redistribute it and/or modify
# it under the terms of the GNU Library General Public License as published by
# the Free Software Foundation; either version 2, or (at your option)
# any later version.
#
# The SC Toolkit is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
# GNU Library General Public License for more details.
#
# You should have received a copy of the GNU Library General Public License
# along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
# the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
#
# The U.S. Government is granted a limited license as per AL 91-7.
#

TOPDIR=../../../..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif

include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile

CXXSRC = symop.cc rep.cc irrep.cc chartab.cc pointgrp.cc \
         maketab.cc tetra.cc ico.cc corrtab.cc

LIBOBJ = $(CXXSRC:%.cc=%.$(OBJSUF))

INC =  pointgrp.h

DEPENDINCLUDE = $(INC)

BIN_OR_LIB = LIB
TARGET_TO_MAKE = libSCsymmetry

TESTPROGS = testpg

DISTFILES = $(CXXSRC) $(INC) Makefile LIBS.h

default:: $(DEPENDINCLUDE)

include $(SRCDIR)/$(TOPDIR)/lib/GlobalRules

LIBS := $(shell $(LISTLIBS) $(INCLUDE) $(SRCDIR)/LIBS.h)
testpg: testpg.$(OBJSUF) $(LIBS)
	$(LTLINK) $(CXX) $^ -o $@ $(SYSLIBS)$(LTLINKBINOPTS)

$(LIBOBJ:.$(OBJSUF)=.d): $(DEPENDINCLUDE)
ifneq ($(DODEPEND),no)
include $(LIBOBJ:.$(OBJSUF)=.d)
endif

��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/symmetry/LIBS.h�������������������������������������������������������������0000644�0013352�0000144�00000000210�10245263021�017077� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������libSCsymmetry.LIBSUF
#include 
#include 
#include 
#include 
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/symmetry/chartab.cc���������������������������������������������������������0000644�0013352�0000144�00000017650�07452522326�020144� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// chartab.cc
//
// Modifictions are
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

/* chartab.cc -- implementation of the point group classes
 *
 *      THIS SOFTWARE FITS THE DESCRIPTION IN THE U.S. COPYRIGHT ACT OF A
 *      "UNITED STATES GOVERNMENT WORK".  IT WAS WRITTEN AS A PART OF THE
 *      AUTHOR'S OFFICIAL DUTIES AS A GOVERNMENT EMPLOYEE.  THIS MEANS IT
 *      CANNOT BE COPYRIGHTED.  THIS SOFTWARE IS FREELY AVAILABLE TO THE
 *      PUBLIC FOR USE WITHOUT A COPYRIGHT NOTICE, AND THERE ARE NO
 *      RESTRICTIONS ON ITS USE, NOW OR SUBSEQUENTLY.
 *
 *  Author:
 *      E. T. Seidl
 *      Bldg. 12A, Rm. 2033
 *      Computer Systems Laboratory
 *      Division of Computer Research and Technology
 *      National Institutes of Health
 *      Bethesda, Maryland 20892
 *      Internet: seidl@alw.nih.gov
 *      June, 1993
 */

#include 

#include 
#include 
#include 

using namespace std;
using namespace sc;

////////////////////////////////////////////////////////////////////////

CharacterTable::CharacterTable()
  : g(0), nt(0), pg(C1), nirrep_(0), gamma_(0), symop(0), _inv(0), symb(0)
{
}

CharacterTable::CharacterTable(const CharacterTable& ct)
  : g(0), nt(0), pg(C1), nirrep_(0), gamma_(0), symop(0), _inv(0), symb(0)
{
  *this = ct;
}

CharacterTable::~CharacterTable()
{
  if (symb) delete[] symb; symb=0;
  if (gamma_) delete[] gamma_; gamma_=0;
  if (symop) delete[] symop; symop=0;
  if (_inv) delete[] _inv; _inv=0;
  g=nt=nirrep_=0;
}

CharacterTable&
CharacterTable::operator=(const CharacterTable& ct)
{
  g=ct.g; nt=ct.nt; pg=ct.pg; nirrep_=ct.nirrep_;
  
  if (symb)
    delete[] symb;

  symb = new_string(ct.symb);

  if (gamma_) delete[] gamma_; gamma_=0;
  if (ct.gamma_) {
    gamma_ = new IrreducibleRepresentation[nirrep_];
    for (int i=0; i < nirrep_; i++) {
      gamma_[i].init();
      gamma_[i] = ct.gamma_[i];
    }
  }

  if (symop)
    delete[] symop;
  symop=0;

  if (ct.symop) {
    symop = new SymmetryOperation[g];
    for (int i=0; i < g; i++) {
      symop[i] = ct.symop[i];
    }
  }

  if (_inv)
    delete[] _inv;
  _inv=0;

  if (ct._inv) {
    _inv = new int[g];
    memcpy(_inv,ct._inv,sizeof(int)*g);
  }

  return *this;
}

void
CharacterTable::print(ostream& os) const
{
  if (!g || !nirrep_) return;

  int i;

  os << indent << "point group " << symb << endl << endl;

  for (i=0; i < nirrep_; i++)
    gamma_[i].print(os);

  os << endl << indent << "symmetry operation matrices:"
     << endl << endl << incindent;
  for (i=0; i < g; i++)
    symop[i].print(os);

  os << decindent << indent << "inverse symmetry operation matrices:"
     << endl << endl << incindent;
  for (i=0; i < g; i++)
    symop[inverse(i)].print(os);

  os << decindent;
}

CharacterTable::CharacterTable(const char *cpg, const SymmetryOperation& frame)
  : g(0), nt(0), pg(C1), nirrep_(0), gamma_(0), symop(0), _inv(0), symb(0)
{
  // first parse the point group symbol, this will give us the order of the
  // point group(g), the type of point group (pg), the order of the principle
  // rotation axis (nt), and the number of irreps (nirrep_)

  if (!cpg) {
    ExEnv::errn() << "CharacterTable::CharacterTable: null point group" << endl;
    exit(1);
  }

  symb = new char[strlen(cpg)+1];
  size_t i;
  for (i=0; i < strlen(cpg); i++) symb[i] = tolower(cpg[i]);
  symb[i] = '\0';

  if (parse_symbol() < 0) {
    ExEnv::errn() << "CharacterTable::CharacterTable: invalid point group "
         << cpg << endl;
    exit(1);
  }

  if (make_table() < 0) {
    ExEnv::errn() << "CharacterTable::CharacterTable: could not make table" << endl;
    exit(1);
  }

  int ig;
  for (ig=0; ig < g; ig++)
    symop[ig] = symop[ig].transform(frame);
}

CharacterTable::CharacterTable(const char *cpg)
  : g(0), nt(0), pg(C1), nirrep_(0), gamma_(0), symop(0), _inv(0), symb(0)
{
  // first parse the point group symbol, this will give us the order of the
  // point group(g), the type of point group (pg), the order of the principle
  // rotation axis (nt), and the number of irreps (nirrep_)

  if (!cpg) {
    ExEnv::errn() << "CharacterTable::CharacterTable: null point group" << endl;
    exit(1);
  }

  symb = new char[strlen(cpg)+1];
  size_t i;
  for (i=0; i < strlen(cpg); i++) symb[i] = tolower(cpg[i]);
  symb[i] = '\0';

  if (parse_symbol() < 0) {
    ExEnv::errn() << "CharacterTable::CharacterTable: invalid point group "
         << cpg << endl;
    exit(1);
  }

  if (make_table() < 0) {
    ExEnv::errn() << "CharacterTable::CharacterTable: could not make table" << endl;
    exit(1);
  }
}

int
CharacterTable::parse_symbol()
{
  // default to C1 symmetry
  g=1; pg=C1; nt=1; nirrep_=1;

  if (!symb) return 0;

  if (!strcmp(symb,"c1")) return 0;

  if (!strcmp(symb,"ci")) {
    g = 2; pg = CI; nirrep_ = 2; nt = 2;
    return 0;
  }

  if(!strcmp(symb,"cs")) {
    g = 2; pg = CS; nirrep_ = 2; nt = 0;
    return 0;
  }

  if (symb[0] == 'c') {
    int nab,ne;

    if (symb[1] == '\0') return -1;

    nt = atoi(&symb[1]);
    ne = (nt%2) ? nt/2 : nt/2-1;
    nab = (nt%2) ? 1 : 2;

    char *vhd = &symb[1];
    while (*vhd && isdigit(*vhd))
      vhd++;
    
    if (*vhd) {
      if (*vhd == 'v') {
        g  = 2*nt; pg = CNV; nirrep_ = 2*nab + ne;
      } else if (*vhd == 'h') {
        g  = 2*nt; pg = CNH; nirrep_ = 2*(nab+ne);
      } else {
        return -1;
      }
    } else {
      g = nt; pg = CN; nirrep_ = nab+ne;
    }

    return 0;
  }

  if (symb[0] == 'd') {
    int nab,ne;

    if (symb[1] == '\0') return -1;

    nt = atoi(&symb[1]);
    ne = (nt%2) ? nt/2 : nt/2-1;
    nab = (nt%2) ? 1 : 2;

    char *vhd = &symb[1];
    while (*vhd && isdigit(*vhd))
      vhd++;
    
    if (*vhd) {
      if (*vhd == 'd') {
        g = 4*nt; pg = DND; nirrep_ = nt+3;
      } else if (*vhd == 'h') {
        g = 4*nt; pg = DNH; nirrep_ = 4*nab + 2*ne;
      } else {
        return -1;
      }
    } else {
      g = 2*nt; pg = DN; nirrep_ = 2*nab + ne;
    }

    return 0;
  }

  if (symb[0] == 's') {
    if (symb[1] == '\0') return -1;

    nt = atoi(&symb[1]);

    // only S2n groups make sense
    if (nt%2) return -1;

    g = nt; pg = SN; nirrep_ = nt/2+1;

    return 0;
  }

  if (symb[0] == 't') {
    if (symb[1] != '\0') {
      if (symb[1] == 'd') {
        g = 24; pg = TD; nirrep_ = 5;
      } else if(symb[1] == 'h') {
        g = 24; pg = TH; nirrep_ = 6;
      } else {
        return -1;
      }
    } else {
      g = 12; pg = T; nirrep_ = 3;
    }

    return 0;
  }

  if (symb[0] == 'o') {
    if (symb[1] != '\0') {
      if (symb[1] == 'h') {
        pg = OH; g = 48; nirrep_ = 10;
      } else {
        return -1;
      }
    } else {
      g = 24; pg = O; nirrep_ = 5;
    }

    return 0;
  }

  if (symb[0] == 'i') {
    if (symb[1] != '\0') {
      if (symb[1] == 'h') {
        g = 120; pg = IH; nirrep_ = 10;
      } else {
        return -1;
      }
    } else {
      g = 60; pg = I; nirrep_ = 5;
    }

    return 0;
  }

  return -1;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
����������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/symmetry/corrtab.cc���������������������������������������������������������0000644�0013352�0000144�00000013624�07452522326�020171� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// pointgrp.cc
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 

using namespace std;
using namespace sc;

////////////////////////////////////////////////////////////////////////

CorrelationTable::CorrelationTable():
  n_(0),
  ngamma_(0),
  gamma_(0)
{
}

CorrelationTable::CorrelationTable(const Ref& group,
                                   const Ref& subgroup):
  n_(0),
  ngamma_(0),
  gamma_(0)
{
  int rc = initialize_table(group,subgroup);
  if (rc != 0) {
    ExEnv::err0()
         << "ERROR: CorrelationTable: " << error(rc) << endl;
    abort();
    }
}

CorrelationTable::~CorrelationTable()
{
  clear();
}

int
CorrelationTable::initialize_table(const Ref& group,
                                   const Ref& subgroup)
{
  clear();

  group_ = group;
  subgroup_ = subgroup;

  int i, j, k, l;

  CharacterTable ct = group_->char_table();
  CharacterTable subct = subgroup_->char_table();

  n_ = ct.nirrep();
  subn_ = subct.nirrep();
  ngamma_ = new int[n_];
  gamma_ = new int*[n_];

  // CAN ONLY HANDLE NONDEGENERATE POINT GROUPS

  for (i=0; i 1) {
      delete[] so_to_subso;
      delete[] subso_to_so;
      return -1;
      }
    }
  for (i=0; i= 0) {
          double subchr = subct.gamma(j).character(so_to_subso[k]);
          nmatch += subchr*chr;
          }
        }
      nmatch /= subct.order();
      int inmatch = (int)(nmatch+0.5);
      if (fabs(nmatch-inmatch)>1.0e-6) {
        delete[] so_to_subso;
        delete[] subso_to_so;
        return -4;
        }
      if (inmatch > 0) {
        int *newgamma = new int[ngamma_[i] + inmatch];
        memcpy(newgamma,gamma_[i],ngamma_[i]*sizeof(int));
        for (k=0; kchar_table().gamma(i).degeneracy();
}

int
CorrelationTable::subdegen(int i) const
{
  return subgroup_->char_table().gamma(i).degeneracy();
}

void
CorrelationTable::print(ostream &o) const
{
  o << indent
    << "Correlation Table from "
    << group_->symbol() << " to " << subgroup_->symbol() << ":" << endl;

  CharacterTable ct = group_->char_table();
  CharacterTable subct = subgroup_->char_table();

  o << incindent;
  for (int i=0; i
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma interface
#endif

#ifndef _math_symmetry_corrtab_h
#define _math_symmetry_corrtab_h

#include 

#include 

namespace sc {

// //////////////////////////////////////////////////////////////////
 
/** The CorrelationTable class provides a correlation
    table between two point groups.
*/
class CorrelationTable: public RefCount {
  private:
    Ref group_;
    Ref subgroup_;

    int n_;
    int subn_;
    int *ngamma_;
    int **gamma_;

    void clear();
  public:
    CorrelationTable();

    /// Create a correlation table for the two groups.
    CorrelationTable(const Ref& group,
                     const Ref& subgroup);

    ~CorrelationTable();

    /// Returns the higher order point group.
    Ref group() const { return group_; }
    /// Returns the lower order point group.
    Ref subgroup() const { return subgroup_; }

    /** Initalize the correlation table.  Returns 0 for success and nonzero
        for failure.  This will fail if the subgroup is not really a subgroup
        of group. */
    int initialize_table(const Ref& group,
                         const Ref& subgroup);

    /// Converts error codes from initialize_table into a text string.
    const char *error(int errcod);

    /// Returns the number of irreps in the high order group.
    int n() const { return n_; }
    /// Returns the number of irreps in the subgroup.
    int subn() const { return subn_; }
    /// Returns the degeneracy of the irrep.
    int degen(int igamma) const;
    /// Returns the degeneracy of the subgroup irrep.
    int subdegen(int igamma) const;
    /// Returns the number of irreps in the low order group that an irrep
    //from the high order group can be reduced to.
    int ngamma(int igamma) const { return ngamma_[igamma]; }
    /** Returns the irreps in the low order group that an irrep from the
        high order group can be reduced to. */
    int gamma(int igamma, int i) const { return gamma_[igamma][i]; }

    void print(std::ostream &o=ExEnv::out0()) const;
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End:
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/symmetry/ico.cc�������������������������������������������������������������0000644�0013352�0000144�00000025536�10161342724�017305� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// ico.cc --- implementation of icosahedral operations
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 

#include 

using namespace sc;

// these are the operations which make up T
static void
i_ops(SymRep *t1rep, SymRep *t2rep, SymRep *grep, SymRep *hrep)
{
  int i;
  
  // identity
  t1rep[0].E();
  t2rep[0].E();
  grep[0].E();
  hrep[0].E();
    
  //
  // 12 C5's
  //
  // first the 2 C5's about the z axis
  t1rep[1].rotation(2.0*(double)M_PI/5.0);
  t1rep[2].rotation(8.0*(double)M_PI/5.0);
  
  t2rep[1] = t1rep[1].operate(t1rep[1]);
  t2rep[2] = t1rep[2].operate(t1rep[2]);

  grep[1].rotation(2.0*(double)M_PI/5.0);
  grep[2].rotation(8.0*(double)M_PI/5.0);
  
  hrep[1].rotation(2.0*(double)M_PI/5.0);
  hrep[2].rotation(8.0*(double)M_PI/5.0);
   
  // form rotation matrices for the C3 axis about the zx axis (these were
  // taken from turbomole version 2, which claims they were sort of inherited
  // from hondo
  SymRep t1so(3);
  SymRep gso(4);
  SymRep hso(5);

  double c2p5 = cos(2.0*(double)M_PI/5.0);
  double s2p5 = sin(2.0*(double)M_PI/5.0);
  double cosd = s2p5/((1.0-c2p5)*sqrt(3.0));
  double cosd2 = cosd*cosd;
  double sind2 = 1.0 - cosd2;
  double sind = sqrt(sind2);

  t1so[0][0] =  1.0 - 1.5*cosd2;
  t1so[1][0] =  0.5*sqrt(3.0)*cosd;
  t1so[2][0] =  1.5*cosd*sind;
  t1so[0][1] = -0.5*sqrt(3.0)*cosd;
  t1so[1][1] = -0.5;
  t1so[2][1] =  0.5*sqrt(3.0)*sind;
  t1so[0][2] =  1.5*cosd*sind;
  t1so[1][2] = -0.5*sqrt(3.0)*sind;
  t1so[2][2] =  1.0 - 1.5*sind2;

  gso[0][0] = (3.0*sqrt(5.0)+5.0)/20.0;
  gso[0][1] = cosd*sqrt(3.0)*(sqrt(5.0)-1.0)/4.0;
  gso[0][2] = 3.0*sqrt(5.0)/10.0;
  gso[0][3] = -sqrt(5.0-2.0*sqrt(5.0))*sqrt(5.0)/10.0;
  gso[1][0] = -gso[0][1];
  gso[1][1] = (1-sqrt(5.0))/4.0;
  gso[1][2] = cosd*sqrt(3.0)/2.0;
  gso[1][3] = cosd*sqrt(5-2*sqrt(5.0))*sqrt(3.0)/2.0;
  gso[2][0] = gso[0][2];
  gso[2][1] = -gso[1][2];
  gso[2][2] = (5-3*sqrt(5.0))/20.0;
  gso[2][3] = sqrt(5.0-2*sqrt(5.0))*(sqrt(5.0)+5)/20;
  gso[3][0] = -gso[0][3];
  gso[3][1] = gso[1][3];
  gso[3][2] = -gso[2][3];
  gso[3][3] = (sqrt(5.0)+1)/4.0;

  hso[0][0] = -1.0/5.0;
  hso[0][4] = sqrt(3.0)*(sqrt(5.0)+1)/10.0;
  hso[0][3] = 3.0*cosd*(3.0*sqrt(5.0)-5.0)/10.0;
  hso[0][2] = 3.0*cosd*(5.0-sqrt(5.0))/10.0;
  hso[0][1] = sqrt(3.0)*(sqrt(5.0)-1.0)/10.0;
  hso[4][0] = hso[0][4];
  hso[4][4] = (2.0*sqrt(5.0)+1.0)/10.0;
  hso[4][3] = sqrt(3.0)*cosd*(5.0-2.0*sqrt(5.0))/10.0;
  hso[4][2] = sqrt(3.0)*cosd*(5.0-3.0*sqrt(5.0))/5.0;
  hso[4][1] = 2.0/5.0;
  hso[3][0] = -hso[0][3];
  hso[3][4] = -hso[4][3];
  hso[3][3] = -1.0/2.0;
  hso[3][2] = 0.0;
  hso[3][1] = sqrt(3.0)*cosd*(5.0-sqrt(5.0))/5.0;
  hso[2][0] = -hso[0][2];
  hso[2][4] = -hso[4][2];
  hso[2][3] = 0.0;
  hso[2][2] = -1.0/2.0;
  hso[2][1] = -sqrt(3.0)*sqrt(5.0)*cosd/10.0;
  hso[1][0] = hso[0][1];
  hso[1][4] = hso[4][1];
  hso[1][3] = -hso[3][1];
  hso[1][2] = -hso[2][1];
  hso[1][1] = (1.0-2.0*sqrt(5.0))/10.0;
  
  // now rotate the first C5's by 2pi/3 degrees about the zx axis (sort of)
  t1rep[3] = t1rep[1].transform(t1so);
  t1rep[4] = t1rep[2].transform(t1so);

  grep[3] = grep[1].transform(gso);
  grep[4] = grep[2].transform(gso);

  hrep[3] = hrep[1].transform(hso);
  hrep[4] = hrep[2].transform(hso);

  // rotate twice to get the first one aligned along the x axis
  t1rep[3] = t1rep[3].transform(t1rep[1]).transform(t1rep[1]);
  t1rep[4] = t1rep[4].transform(t1rep[1]).transform(t1rep[1]);

  grep[3] = grep[3].transform(grep[1]).transform(grep[1]);
  grep[4] = grep[4].transform(grep[1]).transform(grep[1]);

  hrep[3] = hrep[3].transform(hrep[1]).transform(hrep[1]);
  hrep[4] = hrep[4].transform(hrep[1]).transform(hrep[1]);

  t2rep[3] = t1rep[4].operate(t1rep[4]);
  t2rep[4] = t1rep[3].operate(t1rep[3]);

  t2rep[13] = t1rep[2];
  t2rep[14] = t1rep[1];

  t2rep[15] = t1rep[3];
  t2rep[16] = t1rep[4];
  
  // and then rotate those by 2pi/5 about the z axis 4 times
  for (i=5; i < 13; i++) {
    t1rep[i] = t1rep[i-2].transform(t1rep[1]);
    grep[i] = grep[i-2].transform(grep[1]);
    hrep[i] = hrep[i-2].transform(hrep[1]);

    t2rep[i] = t2rep[i-2].transform(t2rep[1]);
    t2rep[i+12] = t2rep[i+10].transform(t2rep[1]);
  }

  //
  // 12 C5^2's
  //
  // get these from operating on each of the C5's with itself
  for (i=13; i < 25; i++) {
    t1rep[i] = t1rep[i-12].operate(t1rep[i-12]);
    grep[i] = grep[i-12].operate(grep[i-12]);
    hrep[i] = hrep[i-12].operate(hrep[i-12]);
  }

  //
  // 20 C3's
  //
  // first we have 2 C3's about the zx axis
  t1rep[25] = t1so;
  t1rep[26] = t1so.operate(t1so);
  
  grep[25] = gso;
  grep[26] = gso.operate(gso);
  
  hrep[25] = hso;
  hrep[26] = hso.operate(hso);
  
  // and then rotate those by 2pi/5 about the z axis 4 times
  for (i=27; i < 35; i++) {
    t1rep[i] = t1rep[i-2].transform(t1rep[1]);
    grep[i] = grep[i-2].transform(grep[1]);
    hrep[i] = hrep[i-2].transform(hrep[1]);
  }

  // now rotate one of the above C3's by 2pi/3 about the zx axis
  t1rep[35] = t1rep[27].transform(t1so);
  t1rep[36] = t1rep[28].transform(t1so);

  grep[35] = grep[27].transform(gso);
  grep[36] = grep[28].transform(gso);
                      
  hrep[35] = hrep[27].transform(hso);
  hrep[36] = hrep[28].transform(hso);

  // and then rotate those by 2pi/5 about the z axis 4 times
  for (i=37; i < 45; i++) {
    t1rep[i] = t1rep[i-2].transform(t1rep[1]);
    grep[i] = grep[i-2].transform(grep[1]);
    hrep[i] = hrep[i-2].transform(hrep[1]);
  }

  t2rep[25] = t1rep[35];
  t2rep[26] = t1rep[36];
  
  for (i=27; i < 35; i++)
    t2rep[i] = t2rep[i-2].transform(t2rep[1]);
  
  t2rep[35] = t1rep[26];
  t2rep[36] = t1rep[25];
  
  for (i=37; i < 45; i++)
    t2rep[i] = t2rep[i-2].transform(t2rep[1]);

  //
  // 15 C2's
  //
  // first we have a C2 about the y axis
  t1rep[45][0][0] = -1.0;
  t1rep[45][1][1] =  1.0;
  t1rep[45][2][2] = -1.0;

  t2rep[45] = t1rep[45];
  
  grep[45][0][0] = -1.0;
  grep[45][1][1] =  1.0;
  grep[45][2][2] = -1.0;
  grep[45][3][3] =  1.0;
  
  hrep[45][0][0] =  1.0;
  hrep[45][1][1] =  1.0;
  hrep[45][2][2] = -1.0;
  hrep[45][3][3] = -1.0;
  hrep[45][4][4] =  1.0;
  
  // and rotate that by 2pi/5 about the z axis 4 times
  for (i=46; i < 50; i++) {
    t1rep[i] = t1rep[i-1].transform(t1rep[1]);
    t2rep[i] = t2rep[i-1].transform(t2rep[1]);
    grep[i] = grep[i-1].transform(grep[1]);
    hrep[i] = hrep[i-1].transform(hrep[1]);
  }

  // now take the C2 about the y axis and rotate it by 2pi/3 about the zx axis
  t1rep[50] = t1rep[45].transform(t1so);
  grep[50] = grep[45].transform(gso);
  hrep[50] = hrep[45].transform(hso);

  // align this c2 along the x axis
  t1rep[50] = t1rep[50].transform(t1rep[2]).transform(t1rep[2]);
  grep[50] = grep[50].transform(grep[2]).transform(grep[2]);
  hrep[50] = hrep[50].transform(hrep[2]).transform(hrep[2]);

  // and rotate that by 2pi/5 about the z axis 4 times
  for (i=51; i < 55; i++) {
    t1rep[i] = t1rep[i-1].transform(t1rep[1]);
    grep[i] = grep[i-1].transform(grep[1]);
    hrep[i] = hrep[i-1].transform(hrep[1]);
  }

  // finally, take a C2 about the y axis, and rotate it by 2pi/3 about the
  // xz axis, and align it along the x axis
  t1rep[55] = t1rep[45].transform(t1rep[35]).transform(t1rep[1]);
  grep[55] = grep[45].transform(grep[35]).transform(grep[1]);
  hrep[55] = hrep[45].transform(hrep[35]).transform(hrep[1]);

  // and then rotate that by 2pi/5 about the z axis 4 times
  for (i=56; i < 60; i++) {
    t1rep[i] = t1rep[i-1].transform(t1rep[1]);
    grep[i] = grep[i-1].transform(grep[1]);
    hrep[i] = hrep[i-1].transform(hrep[1]);
  }

  t2rep[50] = t1rep[55];
  t2rep[55] = t1rep[50];
  
  for (i=51; i < 55; i++) {
    t2rep[i] = t2rep[i-1].transform(t2rep[1]);
    t2rep[i+5] = t2rep[i+4].transform(t2rep[1]);
  }
}

void
CharacterTable::i()
{
  int i;

  IrreducibleRepresentation& ira = gamma_[0];
  IrreducibleRepresentation& ir1 = gamma_[1];
  IrreducibleRepresentation& ir2 = gamma_[2];
  IrreducibleRepresentation& irg = gamma_[3];
  IrreducibleRepresentation& irh = gamma_[4];

  ira.init(g,1,"A");
  ir1.init(g,3,"T1");
  ir2.init(g,3,"T2");
  irg.init(g,4,"G");
  irh.init(g,5,"H");

  // i_ops gives us all the symmetry operations we need
  i_ops(ir1.rep, ir2.rep, irg.rep, irh.rep);
    
  ir1.nrot_ = 1;
  ir1.ntrans_ = 1;

  for (i=0; i < g; i++) {
    ira.rep[i][0][0] = 1.0;
    symop[i] = ir1.rep[i];
  }
}


void CharacterTable::ih()
{
  int i;

  IrreducibleRepresentation& irag = gamma_[0];
  IrreducibleRepresentation& ir1g = gamma_[1];
  IrreducibleRepresentation& ir2g = gamma_[2];
  IrreducibleRepresentation& irgg = gamma_[3];
  IrreducibleRepresentation& irhg = gamma_[4];

  IrreducibleRepresentation& irau = gamma_[5];
  IrreducibleRepresentation& ir1u = gamma_[6];
  IrreducibleRepresentation& ir2u = gamma_[7];
  IrreducibleRepresentation& irgu = gamma_[8];
  IrreducibleRepresentation& irhu = gamma_[9];

  irag.init(g,1,"Ag");
  ir1g.init(g,3,"T1g");
  ir2g.init(g,3,"T2g");
  irgg.init(g,4,"Gg");
  irhg.init(g,5,"Hg");

  irau.init(g,1,"Au");
  ir1u.init(g,3,"T1u");
  ir2u.init(g,3,"T2u");
  irgu.init(g,4,"Gu");
  irhu.init(g,5,"Hu");

  // i_ops gives us all the symmetry operations we need
  i_ops(ir1g.rep, ir2g.rep, irgg.rep, irhg.rep);
    
  ir1g.nrot_ = 1;
  ir1u.ntrans_ = 1;

  SymRep ti(3), gi(4), hi(5);
  ti.i();
  gi.i();
  hi.i();
  
  for (i=0; i < g/2; i++) {
    irag.rep[i][0][0] = 1.0;
    irau.rep[i][0][0] = 1.0;

    irag.rep[i+60][0][0] =  1.0;
    irau.rep[i+60][0][0] = -1.0;

    ir1g.rep[i+60] = ir1g.rep[i];
    ir2g.rep[i+60] = ir2g.rep[i];
    irgg.rep[i+60] = irgg.rep[i];
    irhg.rep[i+60] = irhg.rep[i];
    
    ir1u.rep[i] = ir1g.rep[i];
    ir2u.rep[i] = ir2g.rep[i];
    irgu.rep[i] = irgg.rep[i];
    irhu.rep[i] = irhg.rep[i];
    
    ir1u.rep[i+60] = ir1g.rep[i].operate(ti);
    ir2u.rep[i+60] = ir2g.rep[i].operate(ti);
    irgu.rep[i+60] = irgg.rep[i].operate(gi);
    irhu.rep[i+60] = irhg.rep[i].operate(hi);
    
    symop[i] = ir1u.rep[i];
    symop[i+60] = ir1u.rep[i+60];
  }
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/symmetry/irrep.cc�����������������������������������������������������������0000644�0013352�0000144�00000007510�07452522326�017653� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// irrep.cc
//
// Modifications are
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

/* irrep.cc -- implementation of the point group classes
 *
 *      THIS SOFTWARE FITS THE DESCRIPTION IN THE U.S. COPYRIGHT ACT OF A
 *      "UNITED STATES GOVERNMENT WORK".  IT WAS WRITTEN AS A PART OF THE
 *      AUTHOR'S OFFICIAL DUTIES AS A GOVERNMENT EMPLOYEE.  THIS MEANS IT
 *      CANNOT BE COPYRIGHTED.  THIS SOFTWARE IS FREELY AVAILABLE TO THE
 *      PUBLIC FOR USE WITHOUT A COPYRIGHT NOTICE, AND THERE ARE NO
 *      RESTRICTIONS ON ITS USE, NOW OR SUBSEQUENTLY.
 *
 *  Author:
 *      E. T. Seidl
 *      Bldg. 12A, Rm. 2033
 *      Computer Systems Laboratory
 *      Division of Computer Research and Technology
 *      National Institutes of Health
 *      Bethesda, Maryland 20892
 *      Internet: seidl@alw.nih.gov
 *      June, 1993
 */


#include 

#include 
#include 
#include 

using namespace std;
using namespace sc;

/////////////////////////////////////////////////////////////////////////

IrreducibleRepresentation::IrreducibleRepresentation() :
  g(0), degen(0), nrot_(0), ntrans_(0), complex_(0), symb(0), rep(0), csymb(0)
{
}

IrreducibleRepresentation::IrreducibleRepresentation(
  int order, int d, const char *lab, const char *clab) :
  g(0), degen(0), nrot_(0), ntrans_(0), complex_(0), symb(0), rep(0), csymb(0)
{
  init(order,d,lab,clab);
}


IrreducibleRepresentation::IrreducibleRepresentation(
  const IrreducibleRepresentation& ir) :
  g(0), degen(0), nrot_(0), ntrans_(0), complex_(0), symb(0), rep(0), csymb(0)
{
  *this = ir;
}

IrreducibleRepresentation::~IrreducibleRepresentation()
{
  init();
}

IrreducibleRepresentation&
IrreducibleRepresentation::operator=(const IrreducibleRepresentation& ir)
{
  init(ir.g,ir.degen,ir.symb,ir.csymb);

  nrot_ = ir.nrot_;
  ntrans_ = ir.ntrans_;
  complex_ = ir.complex_;
  
  for (int i=0; i < g; i++)
    rep[i]=ir.rep[i];
  
  return *this;
}

void
IrreducibleRepresentation::init(int order, int d, const char *lab,
                                const char *clab)
{
  g=order;
  degen=d;
  ntrans_=nrot_=complex_=0;

  delete[] symb;
  symb = new_string(lab);

  delete[] csymb;
  if (clab) csymb = new_string(clab);
  else csymb = 0;

  if (rep) {
    delete[] rep;
    rep=0;
  }

  if (g) {
    rep = new SymRep[g];
    for (int i=0; i < g; i++)
      rep[i].set_dim(d);
  }
}

void
IrreducibleRepresentation::print(ostream& os) const
{
  if (!g)
    return;

  int i,d;
  
  os << indent << scprintf("%-5s",symb);

  for (i=0; i < g; i++)
    os << scprintf(" %6.3f",character(i));
  os << " | " << ntrans_ << " t, " << nrot_ << " R\n";

  for (d=0; d < nproj(); d++) {
    os << indent << "     ";
    for (i=0; i < g; i++)
      os << scprintf(" %6.3f",p(d,i));
    os << endl;
  }
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/symmetry/maketab.cc���������������������������������������������������������0000644�0013352�0000144�00000062147�10161342724�020136� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// maketab.cc
//
// Modifications are
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

/* maketab.cc
 *
 *      THIS SOFTWARE FITS THE DESCRIPTION IN THE U.S. COPYRIGHT ACT OF A
 *      "UNITED STATES GOVERNMENT WORK".  IT WAS WRITTEN AS A PART OF THE
 *      AUTHOR'S OFFICIAL DUTIES AS A GOVERNMENT EMPLOYEE.  THIS MEANS IT
 *      CANNOT BE COPYRIGHTED.  THIS SOFTWARE IS FREELY AVAILABLE TO THE
 *      PUBLIC FOR USE WITHOUT A COPYRIGHT NOTICE, AND THERE ARE NO
 *      RESTRICTIONS ON ITS USE, NOW OR SUBSEQUENTLY.
 *
 *  Author:
 *      E. T. Seidl
 *      Bldg. 12A, Rm. 2033
 *      Computer Systems Laboratory
 *      Division of Computer Research and Technology
 *      National Institutes of Health
 *      Bethesda, Maryland 20892
 *      Internet: seidl@alw.nih.gov
 *      June, 1993
 */

#include 
#include 
#include 

#include 
#include 

using namespace std;
using namespace sc;

/*
 * This function will generate a character table for the point group.
 * This character table is in the order that symmetry operations are
 * generated, not in Cotton order. If this is a problem, tough.
 * Also generate the transformation matrices.
 */

int CharacterTable::make_table()
{
  int i,j,ei,gi;
  char label[4];

  if (!g) return 0;

  gamma_ = new IrreducibleRepresentation[nirrep_];

  symop = new SymmetryOperation[g];
  SymmetryOperation so;

  _inv = new int[g];
  
  // this array forms a reducible representation for rotations about x,y,z
  double *rot = new double[g];
  memset(rot,0,sizeof(double)*g);

  // this array forms a reducible representation for translations along x,y,z
  double *trans = new double[g];
  memset(trans,0,sizeof(double)*g);

  // the angle to rotate about the principal axis
  double theta = (nt) ? 2.0*M_PI/nt : 2.0*M_PI;

  switch (pg) {

  case C1:
    // no symmetry case
    gamma_[0].init(1,1,"A");
    gamma_[0].nrot_ = 3;
    gamma_[0].ntrans_ = 3;
    gamma_[0].rep[0][0][0] = 1.0;

    symop[0].E();

    break;

  case CI:
    // equivalent to S2 about the z axis
    gamma_[0].init(2,1,"Ag");
    gamma_[0].rep[0][0][0] = 1.0;
    gamma_[0].rep[1][0][0] = 1.0;
    gamma_[0].nrot_=3;

    gamma_[1].init(2,1,"Au");
    gamma_[1].rep[0][0][0] =  1.0;
    gamma_[1].rep[1][0][0] = -1.0;
    gamma_[1].ntrans_=3;

    symop[0].E();
    symop[1].i();

    break;

  case CS: // reflection through the xy plane
    gamma_[0].init(2,1,"A'","Ap");
    gamma_[0].rep[0][0][0] = 1.0;
    gamma_[0].rep[1][0][0] = 1.0;
    gamma_[0].nrot_=1;
    gamma_[0].ntrans_=2;

    gamma_[1].init(2,1,"A\"","App");
    gamma_[1].rep[0][0][0] =  1.0;
    gamma_[1].rep[1][0][0] = -1.0;
    gamma_[1].nrot_=2;
    gamma_[1].ntrans_=1;

    symop[0].E();
    symop[1].sigma_h();

    break;

  case CN:
    // clockwise rotation about z axis by theta*i radians
    //
    // for odd n, the irreps are A and E1...E(nir-1)
    // for even n, the irreps are A, B, and E1...E(nir-2)
    //
    gamma_[0].init(g,1,"A");
    for (gi=0; gi < g; gi++)
      gamma_[0].rep[gi][0][0] = 1.0;

    i=1;

    if (!(nt%2)) {
      gamma_[1].init(g,1,"B");
      for (gi=0; gi < g; gi++)
        gamma_[1].rep[gi][0][0] = (gi%2) ? -1.0 : 1.0;

      i++;
    }

    ei=1;
    for (; i < nirrep_; i++, ei++) {
      IrreducibleRepresentation& ir = gamma_[i];

      if (nt==3 || nt==4)
        sprintf(label,"E");
      else
        sprintf(label,"E%d",ei);

      ir.init(g,2,label);
      ir.complex_=1;

      // identity
      ir.rep[0].E();

      // Cn
      ir.rep[1].rotation(ei*theta);

      // the other n-1 Cn's
      for (j=2; j < g; j++)
        ir.rep[j] = ir.rep[j-1].operate(ir.rep[1]);
    }

    // identity
    symop[0].E();

    // Cn
    symop[1].rotation(theta);
    
    // the other n-2 Cn's
    for (i=2; i < nt; i++)
      symop[i] = symop[i-1].operate(symop[1]);
    
    for (i=0; i < nt ; i++)
      rot[i] = trans[i] = symop[i].trace();

    break;

  case CNV:
    // clockwise rotation about z axis by theta*i radians, then
    // reflect through the xz plane
    //
    // for odd n, the irreps are A1, A2, and E1...E(nir-2)
    // for even n, the irreps are A1, A2, B1, B2, and E1...E(nir-4)
    //

    gamma_[0].init(g,1,"A1");
    gamma_[1].init(g,1,"A2");

    for (gi=0; gi < nt; gi++) {
      // Cn's
      gamma_[0].rep[gi][0][0] = 1.0;
      gamma_[1].rep[gi][0][0] = 1.0;

      // sigma's
      gamma_[0].rep[gi+nt][0][0] =  1.0;
      gamma_[1].rep[gi+nt][0][0] = -1.0;
    }

    if (!(nt%2)) {
      gamma_[2].init(g,1,"B1");
      gamma_[3].init(g,1,"B2");

      for (gi=0; gi < nt ; gi++) {
        double ci = (gi%2) ? -1.0 : 1.0;
        
        // Cn's
        gamma_[2].rep[gi][0][0] = ci;
        gamma_[3].rep[gi][0][0] = ci;

        // sigma's
        gamma_[2].rep[gi+nt][0][0] =  ci;
        gamma_[3].rep[gi+nt][0][0] = -ci;
      }
    }
    
    ei=1;
    for (i = (nt%2) ? 2 : 4; i < nirrep_; i++, ei++) {
      IrreducibleRepresentation& ir = gamma_[i];

      char lab[4];
      if (nt==3 || nt==4)
        sprintf(lab,"E");
      else
        sprintf(lab,"E%d",ei);

      ir.init(g,2,lab);

      // identity
      ir.rep[0].E();

      // Cn
      ir.rep[1].rotation(ei*theta);

      // the other n-2 Cn's
      for (j=2; j < nt; j++)
        ir.rep[j] = ir.rep[j-1].operate(ir.rep[1]);
      
      // sigma xz
      ir.rep[nt].sigma_xz();

      SymRep sr(2);
      sr.rotation(ei*theta/2.0);
      
      // the other n-1 sigma's
      for (j=nt+1; j < g; j++)
        ir.rep[j] = ir.rep[j-1].transform(sr);
    }

    // identity
    symop[0].E();
    
    // Cn
    symop[1].rotation(theta);
    
    // the other n-2 Cn's
    for (i=2; i < nt; i++)
      symop[i] = symop[i-1].operate(symop[1]);
    
    // sigma xz
    symop[nt].sigma_xz();

    so.rotation(theta/2.0);

    // the other n-1 sigma's
    for (j=nt+1; j < g; j++)
      symop[j] = symop[j-1].transform(so);

    for (i=0; i < nt ; i++) {
      rot[i] = trans[i] = symop[i].trace();

      rot[i+nt] = -symop[i+nt].trace();
      trans[i+nt] = symop[i+nt].trace();
    }
    
    break;

  case CNH:
    // lockwise rotation about z axis by theta*i radians,
    // as well as rotation-reflection about same axis

    //
    // for odd n, the irreps are A', A", E1'...E(nir/2-1)', E1"...E(nir/2-1)''
    // for even n, the irreps are Ag, Bg, Au, Bu,
    //                            E1g...E(nir/2-1)g, E1u...E(nir/2-1)u
    //
    gamma_[0].init(g,1, (nt%2) ? "A'" : "Ag", (nt%2) ? "Ap" : 0);
    gamma_[nirrep_/2].init(g,1, (nt%2) ? "A\"" : "Au", (nt%2) ? "Ap" : 0);

    for (gi=0; gi < nt; gi++) {
      // Cn's
      gamma_[0].rep[gi][0][0] = 1.0;
      gamma_[nirrep_/2].rep[gi][0][0] = 1.0;

      // Sn's
      gamma_[0].rep[gi+nt][0][0] = 1.0;
      gamma_[nirrep_/2].rep[gi+nt][0][0] = -1.0;
    }

    if (!(nt%2)) {
      gamma_[1].init(g,1,"Bg");
      gamma_[1+nirrep_/2].init(g,1,"Bu");

      for (gi=0; gi < nt; gi++) {
        double ci = (gi%2) ? -1.0 : 1.0;

        // Cn's
        gamma_[1].rep[gi][0][0] = ci;
        gamma_[1+nirrep_/2].rep[gi][0][0] = ci;
      
        // Sn's
        gamma_[1].rep[gi+nt][0][0] =  ci;
        gamma_[1+nirrep_/2].rep[gi+nt][0][0] = -ci;
      }
    }

    ei=1;
    for (i = (nt%2) ? 1 : 2; i < nirrep_/2 ; i++, ei++) {
      IrreducibleRepresentation& ir1 = gamma_[i];
      IrreducibleRepresentation& ir2 = gamma_[i+nirrep_/2];

      if (nt==3 || nt==4)
        sprintf(label,(nt%2) ? "E'" : "Eg");
      else
        sprintf(label,"E%d%s", ei, (nt%2) ? "'" : "g");

      ir1.init(g,2,label);

      if (nt==3 || nt==4)
        sprintf(label,(nt%2) ? "E\"" : "Eu");
      else
        sprintf(label,"E%d%s", ei, (nt%2) ? "\"" : "u");

      ir2.init(g,2,label);

      ir1.complex_=1;
      ir2.complex_=1;

      // identity
      ir1.rep[0].E();
      ir2.rep[0].E();

      // Cn
      ir1.rep[1].rotation(ei*theta);
      ir2.rep[1].rotation(ei*theta);

      for (j=2; j < nt; j++) {
        ir1.rep[j] = ir1.rep[j-1].operate(ir1.rep[1]);
        ir2.rep[j] = ir2.rep[j-1].operate(ir2.rep[1]);
      }

      // Sn's
      SymRep sr(2);
      sr.i();
      
      for (j=nt; j < g; j++) {
        ir1.rep[j] = ir1.rep[j-nt];
        ir2.rep[j] = ir2.rep[j-nt].operate(sr);
      }
    }

    // identity
    symop[0].E();

    // Cn
    symop[1].rotation(theta);
    
    // the other n-2 Cn's
    for (i=2; i < nt; i++)
      symop[i] = symop[i-1].operate(symop[1]);

    // Sn's, for odd nt, operate on Cn's with sigma_h, for even nt,
    // operate Cn's with i
    if (nt%2)
      so.sigma_h();
    else
      so.i();
    
    for (i=0; i < nt ; i++) {
      symop[i+nt] = symop[i].operate(so);
      
      rot[i] = trans[i] = symop[i].trace();
      trans[i+nt] = symop[i+nt].trace();
      rot[i+nt] = -trans[i+nt];
    }

    break;

  case SN:
    // clockwise rotation-reflection by theta*i radians about z axis
    //
    // for odd n/2, the irreps are Ag, Au, E1g...E(nir/2-1)g,E1u...E(nir/2-1)u
    // for even n/2, the irreps are A, B, E1...E(nir-2)
    //
    if ((nt/2)%2) {
      gamma_[0].init(g, 1, "Ag");
      gamma_[nirrep_/2].init(g, 1, "Au");

      for (gi=0; gi < nt/2; gi++) {
        gamma_[0].rep[gi][0][0] = 1.0;
        gamma_[nirrep_/2].rep[gi][0][0] = 1.0;

        gamma_[0].rep[gi+nt/2][0][0] =  1.0;
        gamma_[nirrep_/2].rep[gi+nt/2][0][0] = -1.0;
      }

      ei=1;
      for (i=1; i < nirrep_/2 ; i++, ei++) {
        IrreducibleRepresentation& ir1 = gamma_[i];
        IrreducibleRepresentation& ir2 = gamma_[i+nirrep_/2];

        if (nt==6)
          sprintf(label,"Eg");
        else
          sprintf(label,"E%dg",ei);

        ir1.init(g,2,label);
        ir1.complex_=1;

        if (nt==6)
          sprintf(label,"Eu");
        else
          sprintf(label,"E%du", ei);

        ir2.init(g,2,label);
        ir2.complex_=1;

        // identity
        ir1.rep[0].E();
        ir2.rep[0].E();
        
        // C(n/2)
        ir1.rep[1].rotation(ei*theta*2.0);
        ir2.rep[1].rotation(ei*theta*2.0);

        for (j=2; j < nt/2; j++) {
          ir1.rep[j] = ir1.rep[j-1].operate(ir1.rep[1]);
          ir2.rep[j] = ir2.rep[j-1].operate(ir2.rep[1]);
        }

        SymRep sr(2);
        sr.i();
      
        // Sn
        for (j=nt/2; j < nt; j++) {
          ir1.rep[j] = ir1.rep[j-nt/2];
          ir2.rep[j] = ir2.rep[j-nt/2].operate(sr);
        }
      }

      // identity
      symop[0].E();

      // Cn
      symop[1].rotation(2.0*theta);

      for (i=2; i < nt/2 ; i++)
        symop[i] = symop[i-1].operate(symop[1]);

      so.i();

      // Sn
      for (i=nt/2; i < nt; i++)
        symop[i] = symop[i-nt/2].operate(so);
      
      for (i=0; i < nt/2 ; i++) {
        rot[i] = trans[i] = symop[i].trace();

        trans[i+nt/2] = symop[i+nt/2].trace();
        rot[i+nt/2] = -trans[i+nt/2];
      }

    } else {
      gamma_[0].init(g, 1, "A");
      gamma_[1].init(g, 1, "B");

      for (gi=0; gi < nt; gi++) {
        gamma_[0].rep[gi][0][0] = 1.0;
        gamma_[1].rep[gi][0][0] = (gi%2) ? -1.0 : 1.0;
      }

      ei=1;
      for (i=2; i < nirrep_; i++, ei++) {
        IrreducibleRepresentation& ir = gamma_[i];
        
        if (nt==4)
          sprintf(label,"E");
        else
          sprintf(label,"E%d",ei);

        ir.init(g,2,label);
        ir.complex_ = 1;

        // identity
        ir.rep[0].E();

        // Sn
        ir.rep[1].rotation(ei*theta);
        
        for (j=2; j < nt; j++)
          ir.rep[j] = ir.rep[j-1].operate(ir.rep[1]);
      }

      // identity
      symop[0].E();

      // Sn
      symop[1].rotation(theta);
      symop[1][2][2] = -1.0;

      for (i=2; i < nt ; i++)
        symop[i] = symop[i-1].operate(symop[1]);

      for (i=0; i < nt ; i++) {
        trans[i] = symop[i].trace();
        rot[i] = (i%2) ? -trans[i] : trans[i];
      }
    }

    break;

  case DN:
    // clockwise rotation about z axis, followed by C2 about x axis

    // D2 is a special case
    if (nt==2) {
      gamma_[0].init(g,1,"A");
      gamma_[1].init(g,1,"B1");
      gamma_[2].init(g,1,"B2");
      gamma_[3].init(g,1,"B3");

      for (i=0; i < g; i++) {
        gamma_[0].rep[i][0][0] = 1.0;
        gamma_[1].rep[i][0][0] = (i < 2) ? 1.0 : -1.0;
        gamma_[2].rep[i][0][0] = (i % 2) ? -1.0 : 1.0;
        gamma_[3].rep[i][0][0] = (i < 2) ?
          ((i % 2) ? -1.0 : 1.0) : ((i%2) ? 1.0 : -1.0);
      }
    } else {
      // Dn is isomorphic with Cnv
      //
      // for odd n, the irreps are A1, A2, and E1...E(nir-2)
      // for even n, the irreps are A1, A2, B1, B2, and E1...E(nir-4)
      //
      gamma_[0].init(g,1,"A1");
      gamma_[1].init(g,1,"A2");

      for (gi=0; gi < nt; gi++) {
        // Cn's
        gamma_[0].rep[gi][0][0] = 1.0;
        gamma_[1].rep[gi][0][0] = 1.0;

        // C2's
        gamma_[0].rep[gi+nt][0][0] =  1.0;
        gamma_[1].rep[gi+nt][0][0] = -1.0;
      }

      i=2;

      if (!(nt%2)) {
        gamma_[2].init(g,1,"B1");
        gamma_[3].init(g,1,"B2");

        for (gi=0; gi < nt ; gi++) {
          double ci = (gi%2) ? -1.0 : 1.0;
        
          // Cn's
          gamma_[2].rep[gi][0][0] = ci;
          gamma_[3].rep[gi][0][0] = ci;

          // sigma's
          gamma_[2].rep[gi+nt][0][0] =  ci;
          gamma_[3].rep[gi+nt][0][0] = -ci;
        }

        i = 4;
      }

      ei=1;
      for (; i < nirrep_; i++, ei++) {
        IrreducibleRepresentation& ir = gamma_[i];
        
        char lab[4];
        if (nt==3 || nt==4)
          sprintf(lab,"E");
        else
          sprintf(lab,"E%d",ei);

        ir.init(g,2,lab);

        // identity
        ir.rep[0].E();

        // Cn
        ir.rep[1].rotation(ei*theta);

        for (j=2; j < nt; j++)
          ir.rep[j] = ir.rep[j-1].operate(ir.rep[1]);
        
        // C2(x)
        ir.rep[nt].c2_y();
        
        SymRep sr(2);
        sr.rotation(ei*theta/2.0);
      
        for (j=nt+1; j < 2*nt; j++)
          ir.rep[j] = ir.rep[j-1].transform(sr);
      }
    }
    
    // identity
    symop[0].E();

    // Cn
    symop[1].rotation(theta);

    for (i=2; i < nt; i++)
      symop[i] = symop[i-1].operate(symop[1]);

    // C2(x)
    symop[nt].c2_y();
    
    so.rotation(theta/2.0);

    for (i=nt+1; i < 2*nt; i++)
      symop[i] = symop[i-1].transform(so);
    
    for (i=0; i < 2*nt ; i++)
      rot[i] = trans[i] = symop[i].trace();

    break;

  case DND:
    // rotation reflection about z axis by theta/2 radians, followed
    // by c2 about x axis, then reflection through yz plane
    //
    // for odd n, the irreps are A1g, A2g, A1u, A2u, E1g...E(nir/2-2)g,
    //                                               E1u...E(nir/2-2)u
    // for even n, the irreps are A1, A2, B1, B2, E1...E(nir-4)
    //

    if (nt%2) {
      gamma_[0].init(g,1,"A1g");
      gamma_[1].init(g,1,"A2g");

      for (gi=0; gi < g; gi++) {
        gamma_[0].rep[gi][0][0] = 1.0;
        gamma_[1].rep[gi][0][0] = (gi/nt==0 || gi/nt==2) ? 1.0 : -1.0;
      }
      
      i=nirrep_/2;
      j=i+1;
      gamma_[i].init(g,1,"A1u");
      gamma_[j].init(g,1,"A2u");

      for (gi=0; gi < g/2; gi++) {
        gamma_[i].rep[gi][0][0] = gamma_[0].rep[gi][0][0];
        gamma_[j].rep[gi][0][0] = gamma_[1].rep[gi][0][0];

        gamma_[i].rep[gi+g/2][0][0] = -gamma_[0].rep[gi][0][0];
        gamma_[j].rep[gi+g/2][0][0] = -gamma_[1].rep[gi][0][0];
      }

      ei=1;
    
      for (i=2; i < nirrep_/2 ; i++, ei++) {
        IrreducibleRepresentation& ir1 = gamma_[i];
        IrreducibleRepresentation& ir2 = gamma_[i+nirrep_/2];
        
        if (nt==3) {
          ir1.init(g,2,"Eg");
          ir2.init(g,2,"Eu");
        } else {
          sprintf(label,"E%dg",ei);
          ir1.init(g,2,label);
          sprintf(label,"E%du",ei);
          ir2.init(g,2,label);
        }

        // identity
        ir1.rep[0].E();
        
        // Cn
        ir1.rep[1].rotation(ei*theta);
        
        for (j=2; j < nt; j++)
          ir1.rep[j] = ir1.rep[j-1].operate(ir1.rep[1]);
        
        // C2(x)
        ir1.rep[nt].c2_y();
        
        for (j=nt+1; j < 2*nt; j++)
          ir1.rep[j] = ir1.rep[j-1].transform(ir1.rep[1]);
        
        for (j=0; j < 2*nt; j++)
          ir2.rep[j] = ir1.rep[j];
        
        // Sn and sigma d
        SymRep sr(2);
        sr.i();
        
        for (j=2*nt; j < g; j++) {
          ir1.rep[j] = ir1.rep[j-2*nt];
          ir2.rep[j] = ir2.rep[j-2*nt].operate(sr);
        }
      }

      // identity
      symop[0].E();

      // Cn
      symop[1].rotation(theta);

      for (i=2; i < nt; i++)
        symop[i] = symop[i-1].operate(symop[1]);

      // C2(x)
      symop[nt].c2_y();

      for (i=nt+1; i < 2*nt; i++)
        symop[i] = symop[i-1].transform(symop[1]);
      
      // i + n-1 S2n + n sigma
      so.i();
      for (i=2*nt; i < g; i++)
        symop[i] = symop[i-2*nt].operate(so);
      
      for (i=0; i < g; i++) {
        trans[i] = symop[i].trace();
        rot[i] = (i < g/2) ? trans[i] : -trans[i];
      }

    } else { // even nt

      gamma_[0].init(g,1,"A1");
      gamma_[1].init(g,1,"A2");
      gamma_[2].init(g,1,"B1");
      gamma_[3].init(g,1,"B2");

      for (gi=0; gi < 2*nt; gi++) {
        // Sn
        gamma_[0].rep[gi][0][0] = 1.0;
        gamma_[1].rep[gi][0][0] = 1.0;
        gamma_[2].rep[gi][0][0] = (gi%2) ? -1.0 : 1.0;
        gamma_[3].rep[gi][0][0] = (gi%2) ? -1.0 : 1.0;

        // n C2's and n sigma's
        gamma_[0].rep[gi+2*nt][0][0] =  1.0;
        gamma_[1].rep[gi+2*nt][0][0] = -1.0;
        gamma_[2].rep[gi+2*nt][0][0] = (gi%2) ? -1.0 : 1.0;
        gamma_[3].rep[gi+2*nt][0][0] = (gi%2) ? 1.0 : -1.0;
      }

      ei=1;
      for (i=4; i < nirrep_; i++, ei++) {
        IrreducibleRepresentation& ir = gamma_[i];

        if (nt==2)
          sprintf(label,"E");
        else
          sprintf(label,"E%d",ei);

        ir.init(g,2,label);

        // identity
        ir.rep[0].E();
        
        // S2n
        ir.rep[1].rotation(ei*theta/2.0);
        
        for (j=2; j < 2*nt; j++)
          ir.rep[j] = ir.rep[j-1].operate(ir.rep[1]);
        
        // C2(x) + sigma_d
        ir.rep[2*nt].c2_y();
        
        for (j=2*nt+1; j < g; j++)
          ir.rep[j] = ir.rep[j-1].operate(ir.rep[1]);
      }

      // identity
      symop[0].E();
      
      // Sn's
      symop[1].rotation(theta/2.0);
      symop[1][2][2] = -1.0;
      
      for (i=2; i < 2*nt; i++)
        symop[i] = symop[i-1].operate(symop[1]);

      // C2(x)
      symop[2*nt].c2_y();

      for (i=2*nt+1; i < g; i++)
        symop[i] = symop[i-1].operate(symop[1]);
      
      for (i=0; i < g; i++) {
        trans[i] = symop[i].trace();
        rot[i] = (i%2) ? -trans[i] : trans[i];
      }
    }

    break;

  case DNH:
    // clockwise rotation and rotation-reflection about z axis,
    // followed by c2 about x axis and then reflection
    // through xz 

    i=nirrep_/2; j=i+1;

    if (nt%2) {
      gamma_[0].init(g,1,"A1'");
      gamma_[1].init(g,1,"A2'");
      gamma_[i].init(g,1,"A1\"");
      gamma_[j].init(g,1,"A2\"");
    } else {
      if (nt==2) {
        gamma_[0].init(g,1,"Ag");
        gamma_[1].init(g,1,"B1g");
        gamma_[4].init(g,1,"Au");
        gamma_[5].init(g,1,"B1u");
      } else {
        gamma_[0].init(g,1,"A1g");
        gamma_[1].init(g,1,"A2g");
        gamma_[i].init(g,1,"A1u");
        gamma_[j].init(g,1,"A2u");
      }
    }

    for (gi=0; gi < nt; gi++) {
      // E + n-1 Cn's
      gamma_[0].rep[gi][0][0] = gamma_[1].rep[gi][0][0] =
        gamma_[i].rep[gi][0][0] = gamma_[j].rep[gi][0][0] = 1.0;

      // n C2's
      gamma_[0].rep[gi+nt][0][0] = gamma_[i].rep[gi+nt][0][0] =  1.0;
      gamma_[1].rep[gi+nt][0][0] = gamma_[j].rep[gi+nt][0][0] = -1.0;

      // i + n-1 S2n's
      gamma_[0].rep[gi+2*nt][0][0] = gamma_[1].rep[gi+2*nt][0][0] =  1.0;
      gamma_[i].rep[gi+2*nt][0][0] = gamma_[j].rep[gi+2*nt][0][0] = -1.0;

      // n sigma's
      gamma_[0].rep[gi+3*nt][0][0] = gamma_[j].rep[gi+3*nt][0][0] =  1.0;
      gamma_[i].rep[gi+3*nt][0][0] = gamma_[1].rep[gi+3*nt][0][0] = -1.0;
    }

    if (!(nt%2)) {
      if (nt==2) {
        gamma_[2].init(g,1,"B2g");
        gamma_[3].init(g,1,"B3g");
        gamma_[6].init(g,1,"B2u");
        gamma_[7].init(g,1,"B3u");
      } else {
        gamma_[2].init(g,1,"B1g");
        gamma_[3].init(g,1,"B2g");
        gamma_[i+2].init(g,1,"B1u");
        gamma_[j+2].init(g,1,"B2u");
      }

      for (gi=0; gi < nt; gi++) {
        // E + n-1 Cn's
        gamma_[2].rep[gi][0][0] = gamma_[3].rep[gi][0][0] =
          gamma_[i+2].rep[gi][0][0] = gamma_[j+2].rep[gi][0][0] =
          (gi%2) ? -1.0 : 1.0;

        // n C2's
        gamma_[2].rep[gi+nt][0][0] = gamma_[i+2].rep[gi+nt][0][0] =
          (gi%2) ? -1.0 : 1.0;
        gamma_[3].rep[gi+nt][0][0] = gamma_[j+2].rep[gi+nt][0][0] =
          (gi%2) ? 1.0 : -1.0;

        // i + n-1 S2n's
        gamma_[2].rep[gi+2*nt][0][0] = gamma_[3].rep[gi+2*nt][0][0] =
          (gi%2) ? -1.0 : 1.0;
        gamma_[i+2].rep[gi+2*nt][0][0] = gamma_[j+2].rep[gi+2*nt][0][0] =
          (gi%2) ? 1.0 : -1.0;

        // n sigma's
        gamma_[2].rep[gi+3*nt][0][0] = gamma_[j+2].rep[gi+3*nt][0][0] =
          (gi%2) ? -1.0 : 1.0;
        gamma_[i+2].rep[gi+3*nt][0][0] = gamma_[3].rep[gi+3*nt][0][0] =
          (gi%2) ? 1.0 : -1.0;
      }
    }
      
    ei=1;
    for (i = (nt%2) ? 2 : 4; i < nirrep_/2 ; i++, ei++) {
      IrreducibleRepresentation& ir1 = gamma_[i];
      IrreducibleRepresentation& ir2 = gamma_[i+nirrep_/2];
      
      if (nt==3) {
        ir1.init(g,2,"E'");
        ir2.init(g,2,"E\"");
      } else if (nt==4) {
        ir1.init(g,2,"Eg");
        ir2.init(g,2,"Eu");
      } else {
        sprintf(label,"E%d%s", ei, (nt%2) ? "'" : "g");
        ir1.init(g,2,label);

        sprintf(label,"E%d%s", ei, (nt%2) ? "\"" : "u");
        ir2.init(g,2,label);
      }

      // identity
      ir1.rep[0].E();
        
      // n-1 Cn's
      ir1.rep[1].rotation(ei*theta);

      for (j=2; j < nt; j++)
        ir1.rep[j] = ir1.rep[j-1].operate(ir1.rep[1]);
        
      // n C2's
      ir1.rep[nt].c2_y();
        
      SymRep sr(2);
      sr.rotation(ei*theta/2.0);
      
      for (j=nt+1; j < 2*nt; j++)
        ir1.rep[j] = ir1.rep[j-1].transform(sr);
        
      sr.i();
      for (j=0; j < 2*nt; j++) {
        ir1.rep[j+2*nt] = ir1.rep[j];
        ir2.rep[j] = ir1.rep[j];
        ir2.rep[j+2*nt] = ir1.rep[j].operate(sr);
      }
    }

    // identity
    symop[0].E();

    // n-1 Cn's
    symop[1].rotation(theta);
    
    for (i=2; i < nt; i++)
      symop[i] = symop[i-1].operate(symop[1]);
    
    // n C2's
    symop[nt].c2_y();

    so.rotation(theta/2.0);
    for (i=nt+1; i < 2*nt; i++)
      symop[i] = symop[i-1].transform(so);

    if (nt%2)
      so.sigma_h();
    else
      so.i();

    for (i=2*nt; i < g; i++)
      symop[i] = symop[i-2*nt].operate(so);
    
    for (i=0,j=2*nt; i < 2*nt ; i++,j++) {
      rot[i] = trans[i] = symop[i].trace();
      trans[j] = symop[j].trace();
      rot[j] = -trans[j];
    }

    break;

  case T:
    t();
    break;

  case TH:
    th();
    break;

  case TD:
    td();
    break;

  case O:
    o();
    break;

  case OH:
    oh();
    break;

  case I:
    this->i();
    break;

  case IH:
    ih();
    break;

  default:
    return -1;

  }
    
  /* ok, we have the reducible representation of the rotations and
   * translations, now let's use projection operators to find out how many
   * rotations and translations there are in each irrep
   */

  if (pg != C1 && pg != CI && pg != CS && pg != T && pg != TD && pg != TH &&
      pg != O && pg != OH && pg != I && pg != IH) {

    for (i=0; i < nirrep_; i++) {
      double nr=0; double nt=0;

      for (j=0; j < gamma_[i].g; j++) {
        nr += rot[j]*gamma_[i].character(j);
        nt += trans[j]*gamma_[i].character(j);
      }

      gamma_[i].nrot_ = (int) ((nr+0.5)/gamma_[i].g);
      gamma_[i].ntrans_ = (int) ((nt+0.5)/gamma_[i].g);
    }
  }

  delete[] rot;
  delete[] trans;
  
  // now find the inverse of each symop
  for (gi=0; gi < g; gi++) {
    int gj;
    for (gj=0; gj < g; gj++) {
      so = symop[gi].operate(symop[gj]);

      // is so a unit matrix?
      if (fabs(1.0-so[0][0]) < 1.0e-8 &&
          fabs(1.0-so[1][1]) < 1.0e-8 &&
          fabs(1.0-so[2][2]) < 1.0e-8) break;
    }

    if (gj==g) {
      ExEnv::err0() << indent
           << "make_table: uh oh, can't find inverse of " << gi << endl;
      abort();
    }

    _inv[gi] = gj;
  }
    
  return 0;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/symmetry/pointgrp.cc��������������������������������������������������������0000644�0013352�0000144�00000014155�07452522326�020377� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// pointgrp.cc
//
// Modifications are
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

/* pointgrp.cc -- implementation of the point group classes
 *
 *      THIS SOFTWARE FITS THE DESCRIPTION IN THE U.S. COPYRIGHT ACT OF A
 *      "UNITED STATES GOVERNMENT WORK".  IT WAS WRITTEN AS A PART OF THE
 *      AUTHOR'S OFFICIAL DUTIES AS A GOVERNMENT EMPLOYEE.  THIS MEANS IT
 *      CANNOT BE COPYRIGHTED.  THIS SOFTWARE IS FREELY AVAILABLE TO THE
 *      PUBLIC FOR USE WITHOUT A COPYRIGHT NOTICE, AND THERE ARE NO
 *      RESTRICTIONS ON ITS USE, NOW OR SUBSEQUENTLY.
 *
 *  Author:
 *      E. T. Seidl
 *      Bldg. 12A, Rm. 2033
 *      Computer Systems Laboratory
 *      Division of Computer Research and Technology
 *      National Institutes of Health
 *      Bethesda, Maryland 20892
 *      Internet: seidl@alw.nih.gov
 *      June, 1993
 */

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#include 
#include 

#include 
#include 
#include 

using namespace std;
using namespace sc;

////////////////////////////////////////////////////////////////////////

static ClassDesc PointGroup_cd(
  typeid(PointGroup),"PointGroup",2,"public SavableState",
  create, create, create);

PointGroup::PointGroup()
  : symb(0)
{
  set_symbol("c1");
  frame(0,0) = frame(1,1) = frame(2,2) = 1;
  origin_[0] = origin_[1] = origin_[2] =0;
}

PointGroup::PointGroup(const char *s)
  : symb(0)
{
  set_symbol(s);
  frame(0,0) = frame(1,1) = frame(2,2) = 1;
  origin_[0] = origin_[1] = origin_[2] =0;
}

PointGroup::PointGroup(const char *s, SymmetryOperation& so)
  : symb(0)
{
  set_symbol(s);
  frame = so;
  origin_[0] = origin_[1] = origin_[2] =0;
}

PointGroup::PointGroup(const char *s, SymmetryOperation& so,
                       const SCVector3& origin)
  : symb(0)
{
  set_symbol(s);
  frame = so;
  origin_ = origin;
}

PointGroup::PointGroup(const Ref& kv)
  : symb(0)
{
  if (kv->exists("symmetry")) {
    char *tmp = kv->pcharvalue("symmetry");
    set_symbol(tmp);
    delete[] tmp;
  }
  else
    set_symbol("c1");

  if (kv->exists("symmetry_frame")) {
    for (int i=0; i < 3; i++)
      for (int j=0; j < 3; j++) 
        frame(i,j) = kv->doublevalue("symmetry_frame",i,j);
  } else {
    frame(0,0) = frame(1,1) = frame(2,2) = 1;
  }

  if (kv->exists("origin")) {
    for (int i=0; i < 3; i++)
      origin_[i] = kv->doublevalue("origin",i);
  } else {
    origin_[0] = origin_[1] = origin_[2] =0;
  }
}

PointGroup::PointGroup(StateIn& si) :
  SavableState(si),
  symb(0)
{
  int i;
  if (si.version(::class_desc()) < 2) {
    ExEnv::errn() << "PointGroup: checkpoint file is too old: cannot read"
                 << endl;
    abort();
  }
  else {
    for (i=0; i<3; i++) si.get(origin_[i]);
  }

  si.getstring(symb);
  for (i=0; i < 3; i++)
    for (int j=0; j < 3; j++)
      si.get(frame(i,j));
}

PointGroup::PointGroup(const PointGroup& pg)
  : symb(0)
{
  *this = pg;
}

PointGroup::PointGroup(const Ref& pg)
  : symb(0)
{
  *this = *pg.pointer();
}

PointGroup::~PointGroup()
{
  if (symb) { delete[] symb; symb=0; }
}

PointGroup&
PointGroup::operator=(const PointGroup& pg)
{
  set_symbol(pg.symb);
  frame = pg.frame;
  origin_ = pg.origin_;
  return *this;
}

void
PointGroup::set_symbol(const char *sym)
{
  if (sym) {
    if (symb) delete[] symb;
    int len;
    symb = new char[(len=strlen(sym))+1];
    for (int i=0; i &grp, double tol) const
{
  if (strcmp(symb,grp->symb)) return 0;

  for (int i=0; i < 3; i++) {
    // origin isn't realy used, so don't check
    //if (fabs(origin_[i] - grp->origin_[i]) > tol) return 0;
    for (int j=0; j < 3; j++) {
      if (fabs(frame(i,j) - grp->frame(i,j)) > tol) return 0;
    }
  }

  return 1;
}

void
PointGroup::print(ostream &o) const
{
  int i,j;

  o << indent << "symmetry = " << symb << endl;

  int unit_frame = 1;
  int zero_origin = 1;
  for (i=0; i<3; i++) {
    for (j=0; j<3; j++) {
      if (i==j && fabs(frame(i,j)-1.0) > 1.0e-10) unit_frame = 0;
      else if (i != j && fabs(frame(i,j)) > 1.0e-10) unit_frame = 0;
    }
    if (fabs(origin_[i]) > 1.0e-10) zero_origin = 0;
  }

  if (!unit_frame) {
    o << indent << "symmetry_frame = [";
    o << incindent;
    for (i=0; i<3; i++) {
      o << endl << indent;
      o << "[";
      for (j=0; j<3; j++) {
        o << scprintf(" % 18.16f", frame(i,j));
      }
      o << "]";
    }
    o << "]" << endl;
    o << decindent;
  }

  if (!zero_origin) {
    o << indent << "origin = [";
    for (i=0; i<3; i++) {
      o << scprintf(" % 18.16f", origin_[i]);
    }
    o << "]" << endl;
  }
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/symmetry/pointgrp.h���������������������������������������������������������0000644�0013352�0000144�00000042221�07452522326�020234� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// pointgrp.h
//
// Modifications are
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

/* pointgrp.h -- definition of the point group classes
 *
 *      THIS SOFTWARE FITS THE DESCRIPTION IN THE U.S. COPYRIGHT ACT OF A
 *      "UNITED STATES GOVERNMENT WORK".  IT WAS WRITTEN AS A PART OF THE
 *      AUTHOR'S OFFICIAL DUTIES AS A GOVERNMENT EMPLOYEE.  THIS MEANS IT
 *      CANNOT BE COPYRIGHTED.  THIS SOFTWARE IS FREELY AVAILABLE TO THE
 *      PUBLIC FOR USE WITHOUT A COPYRIGHT NOTICE, AND THERE ARE NO
 *      RESTRICTIONS ON ITS USE, NOW OR SUBSEQUENTLY.
 *
 *  Author:
 *      E. T. Seidl
 *      Bldg. 12A, Rm. 2033
 *      Computer Systems Laboratory
 *      Division of Computer Research and Technology
 *      National Institutes of Health
 *      Bethesda, Maryland 20892
 *      Internet: seidl@alw.nih.gov
 *      June, 1993
 */

#ifdef __GNUC__
#pragma interface
#endif

#ifndef _math_symmetry_pointgrp_h
#define _math_symmetry_pointgrp_h

#include 

#include 
#include 
#include 
#include 

namespace sc {

// //////////////////////////////////////////////////////////////////

/** The SymmetryOperation class provides a 3 by 3 matrix
    representation of a symmetry operation, such as a rotation or reflection.
*/
class SymmetryOperation {
  private:
    double d[3][3];

  public:
    SymmetryOperation();
    SymmetryOperation(const SymmetryOperation &);
    ~SymmetryOperation();

    /// returns the trace of the transformation matrix
    double trace() const { return d[0][0]+d[1][1]+d[2][2]; }

    /// returns the i'th row of the transformation matrix
    double* operator[](int i) { return d[i]; }

    /// const version of the above
    const double* operator[](int i) const { return d[i]; }

    /** returns a reference to the (i,j)th element of the transformation
        matrix */
    double& operator()(int i, int j) { return d[i][j]; }

    /// const version of the above
    double operator()(int i, int j) const { return d[i][j]; }

    /// zero out the symop
    void zero() { memset(d,0,sizeof(double)*9); }

    /// This operates on this with r (i.e. return r * this).
    SymmetryOperation operate(const SymmetryOperation& r) const;

    /// This performs the transform r * this * r~
    SymmetryOperation transform(const SymmetryOperation& r) const;
    
    /// Set equal to a unit matrix
    void unit() { zero(); d[0][0] = d[1][1] = d[2][2] = 1.0; }

    /// Set equal to E
    void E() { unit(); }
    
    /// Set equal to an inversion
    void i() { zero(); d[0][0] = d[1][1] = d[2][2] = -1.0; }

    /// Set equal to reflection in xy plane
    void sigma_h() { unit(); d[2][2] = -1.0; }

    /// Set equal to reflection in xz plane
    void sigma_xz() { unit(); d[1][1] = -1.0; }

    /// Set equal to reflection in yz plane
    void sigma_yz() { unit(); d[0][0] = -1.0; }

    /// Set equal to a clockwise rotation by 2pi/n
    void rotation(int n);
    void rotation(double theta);
    
    /// Set equal to C2 about the x axis
    void c2_x() { i(); d[0][0] = 1.0; }

    /// Set equal to C2 about the x axis
    void c2_y() { i(); d[1][1] = 1.0; }

    void transpose();

    /// print the matrix 
    void print(std::ostream& =ExEnv::out0()) const;
};

// //////////////////////////////////////////////////////////////////

/** The SymRep class provides an n dimensional matrix representation of a
    symmetry operation, such as a rotation or reflection.  The trace of a
    SymRep can be used as the character for that symmetry operation.  d is
    hardwired to 5x5 since the H irrep in Ih is 5 dimensional.
*/
class SymRep {
  private:
    int n;
    double d[5][5];

  public:
    SymRep(int =0);
    SymRep(const SymmetryOperation&);
    ~SymRep();

    /// Cast to a SymmetryOperation.
    operator SymmetryOperation() const;
    
    /// returns the trace of the transformation matrix
    inline double trace() const;

    /// set the dimension of d
    void set_dim(int i) { n=i; }
    
    /// returns the i'th row of the transformation matrix
    double* operator[](int i) { return d[i]; }
    /// const version of the above
    const double* operator[](int i) const { return d[i]; }

    /** returns a reference to the (i,j)th element of the transformation
        matrix */
    double& operator()(int i, int j) { return d[i][j]; }
    /// const version of double& operator()(int i, int j)
    double operator()(int i, int j) const { return d[i][j]; }

    /// zero out the symop
    void zero() { memset(d,0,sizeof(double)*25); }

    /// This operates on this with r (i.e. return r * this).
    SymRep operate(const SymRep& r) const;

    /// This performs the transform r * this * r~
    SymRep transform(const SymRep& r) const;
    
    /// Set equal to a unit matrix
    void unit() {
      zero(); d[0][0] = d[1][1] = d[2][2] = d[3][3] = d[4][4] = 1.0;
    }
    
    /// Set equal to the identity
    void E() { unit(); }
    
    /// Set equal to an inversion
    void i() { zero(); d[0][0] = d[1][1] = d[2][2] = d[3][3] = d[4][4] = -1.0;}

    /// Set equal to reflection in xy plane
    void sigma_h();

    /// Set equal to reflection in xz plane
    void sigma_xz();

    /// Set equal to reflection in yz plane
    void sigma_yz();

    /// Set equal to a clockwise rotation by 2pi/n
    void rotation(int n);
    void rotation(double theta);
    
    /// Set equal to C2 about the x axis
    void c2_x();

    /// Set equal to C2 about the x axis
    void c2_y();

    /// print the matrix 
    void print(std::ostream& =ExEnv::out0()) const;
};

inline double
SymRep::trace() const
{
  double r=0;
  for (int i=0; i < n; i++)
    r += d[i][i];
  return r;
}

// //////////////////////////////////////////////////////////////////


class CharacterTable;

/** The IrreducibleRepresentation class provides information associated
    with a particular irreducible representation of a point group.  This
    includes the Mulliken symbol for the irrep, the degeneracy of the
    irrep, the characters which represent the irrep, and the number of
    translations and rotations in the irrep.  The order of the point group
    is also provided (this is equal to the number of characters in an
    irrep).  */
class IrreducibleRepresentation {
  friend class CharacterTable;

  private:
    int g;         // the order of the group
    int degen;     // the degeneracy of the irrep
    int nrot_;     // the number of rotations in this irrep
    int ntrans_;   // the number of translations in this irrep
    int complex_;  // true if this irrep has a complex representation
    char *symb;    // mulliken symbol for this irrep
    char *csymb;    // mulliken symbol for this irrep w/o special characters

    SymRep *rep;   // representation matrices for the symops

  public:
    IrreducibleRepresentation();
    IrreducibleRepresentation(const IrreducibleRepresentation&);
    /** This constructor takes as arguments the order of the point group,
     the degeneracy of the irrep, and the Mulliken symbol of the irrep.
     The Mulliken symbol is copied internally. */
    IrreducibleRepresentation(int,int,const char*,const char* =0);

    ~IrreducibleRepresentation();

    IrreducibleRepresentation& operator=(const IrreducibleRepresentation&);

    /// Initialize the order, degeneracy, and Mulliken symbol of the irrep.
    void init(int =0, int =0, const char* =0, const char* =0);
    
    /// Returns the order of the group.
    int order() const { return g; }

    /// Returns the degeneracy of the irrep.
    int degeneracy() const { return degen; }

    /// Returns the value of complex_.
    int complex() const { return complex_; }

    /// Returns the number of projection operators for the irrep.
    int nproj() const { return degen*degen; }

    /// Returns the number of rotations associated with the irrep.
    int nrot() const { return nrot_; }

    /// Returns the number of translations associated with the irrep.
    int ntrans() const { return ntrans_; }

    /// Returns the Mulliken symbol for the irrep.
    const char * symbol() const { return symb; }

    /** Returns the Mulliken symbol for the irrep without special
        characters.
    */
    const char * symbol_ns() const { return (csymb?csymb:symb); }

    /** Returns the character for the i'th symmetry operation of the point
     group. */
    double character(int i) const {
      return complex_ ? 0.5*rep[i].trace() : rep[i].trace();
    }

    /// Returns the element (x1,x2) of the i'th representation matrix.
    double p(int x1, int x2, int i) const { return rep[i](x1,x2); }
    
    /** Returns the character for the d'th contribution to the i'th
     representation matrix. */
    double p(int d, int i) const {
      int dc=d/degen; int dr=d%degen;
      return rep[i](dr,dc);
    }

    /** This prints the irrep to the given file, or stdout if none is
     given.  The second argument is an optional string of spaces to offset
     by. */
    void print(std::ostream& =ExEnv::out0()) const;
};

// ///////////////////////////////////////////////////////////
/** The CharacterTable class provides a workable character table
 for all of the non-cubic point groups.  While I have tried to match the
 ordering in Cotton's book, I don't guarantee that it is always followed.
 It shouldn't matter anyway.  Also note that I don't lump symmetry
 operations of the same class together.  For example, in C3v there are two
 distinct C3 rotations and 3 distinct reflections, each with a separate
 character.  Thus symop has 6 elements rather than the 3 you'll find in
 most published character tables. */
class CharacterTable {
  public:
    enum pgroups {C1, CS, CI, CN, CNV, CNH, DN, DND, DNH, SN, T, TH, TD, O,
                  OH, I, IH};

  private:
    int g;                               // the order of the point group
    int nt;                              // order of the princ rot axis
    pgroups pg;                          // the class of the point group
    int nirrep_;                         // the number of irreps in this pg
    IrreducibleRepresentation *gamma_;   // an array of irreps
    SymmetryOperation *symop;            // the matrices describing sym ops
    int *_inv;                           // index of the inverse symop
    char *symb;                          // the Schoenflies symbol for the pg

    /// this determines what type of point group we're dealing with
    int parse_symbol();
    /// this fills in the irrep and symop arrays.
    int make_table();

    // these create the character tables for the cubic groups
    void t();
    void th();
    void td();
    void o();
    void oh();
    void i();
    void ih();

  public:
    CharacterTable();
    /** This constructor takes the Schoenflies symbol of a point group as
        input. */
    CharacterTable(const char*);
    /** This is like the above, but it also takes a reference to a
        SymmetryOperation which is the frame of reference.  All symmetry
        operations are transformed to this frame of reference. */
    CharacterTable(const char*,const SymmetryOperation&);

    CharacterTable(const CharacterTable&);
    ~CharacterTable();

    CharacterTable& operator=(const CharacterTable&);

    /// Returns the number of irreps.
    int nirrep() const { return nirrep_; }
    /// Returns the order of the point group
    int order() const { return g; }
    /// Returns the Schoenflies symbol for the point group
    const char * symbol() const { return symb; }
    /// Returns the i'th irrep.
    IrreducibleRepresentation& gamma(int i) { return gamma_[i]; }
    /// Returns the i'th symmetry operation.
    SymmetryOperation& symm_operation(int i) { return symop[i]; }

    /** Cn, Cnh, Sn, T, and Th point groups have complex representations.
        This function returns 1 if the point group has a complex
        representation, 0 otherwise. */
    int complex() const {
      if (pg==CN || pg==SN || pg==CNH || pg==T || pg==TH)
        return 1;
      return 0;
    }

    /// Returns the index of the symop which is the inverse of symop[i].
    int inverse(int i) const { return _inv[i]; }
    
    int ncomp() const {
      int ret=0;
      for (int i=0; i < nirrep_; i++) {
        int nc = (gamma_[i].complex()) ? 1 : gamma_[i].degen;
        ret += nc;
      }
      return ret;
    }

    /// Returns the irrep component i belongs to.
    int which_irrep(int i) {
      for (int ir=0, cn=0; ir < nirrep_; ir++) {
        int nc = (gamma_[ir].complex()) ? 1 : gamma_[ir].degen;
        for (int c=0; c < nc; c++,cn++)
          if (cn==i)
            return ir;
      }
      return -1;
    }

    /// Returns which component i is.
    int which_comp(int i) {
      for (int ir=0, cn=0; ir < nirrep_; ir++) {
        int nc = (gamma_[ir].complex()) ? 1 : gamma_[ir].degen;
        for (int c=0; c < nc; c++,cn++)
          if (cn==i)
            return c;
      }
      return -1;
    }
    
    /// This prints the irrep to the given file, or stdout if none is given.
    void print(std::ostream& =ExEnv::out0()) const;
};

// ///////////////////////////////////////////////////////////

/** The PointGroup class is really a place holder for a CharacterTable.  It
 contains a string representation of the Schoenflies symbol of a point
 group, a frame of reference for the symmetry operation transformation
 matrices, and a point of origin.  The origin is not respected by the
 symmetry operations, so if you want to use a point group with a nonzero
 origin, first translate all your coordinates to the origin and then set
 the origin to zero.  */
class PointGroup: public SavableState {
  private:
    char *symb;
    SymmetryOperation frame;
    SCVector3 origin_;

  public:
    PointGroup();
    /** This constructor takes a string containing the Schoenflies symbol
        of the point group as its only argument. */
    PointGroup(const char*);
    /** Like the above, but this constructor also takes a frame of reference
        as an argument. */
    PointGroup(const char*,SymmetryOperation&);
    /** Like the above, but this constructor also takes a point of origin
        as an argument. */
    PointGroup(const char*,SymmetryOperation&,const SCVector3&);
    /** The PointGroup KeyVal constructor looks for three keywords:
       symmetry, symmetry_frame, and origin. symmetry is a string
       containing the Schoenflies symbol of the point group.  origin is an
       array of doubles which gives the x, y, and z coordinates of the
       origin of the symmetry frame.  symmetry_frame is a 3 by 3 array of
       arrays of doubles which specify the principal axes for the
       transformation matrices as a unitary rotation.

       For example, a simple input which will use the default origin and
       symmetry_frame ((0,0,0) and the unit matrix, respectively), might
       look like this:

       
       pointgrp: (
         symmetry = "c2v"
       )
       


       By default, the principal rotation axis is taken to be the z axis.
       If you already have a set of coordinates which assume that the
       rotation axis is the x axis, then you'll have to rotate your frame
       of reference with symmetry_frame:

       
       pointgrp: (
         symmetry = "c2v"
         symmetry_frame = [
           [ 0 0 1 ]
           [ 0 1 0 ]
           [ 1 0 0 ]
         ]
       )
       

     */
    PointGroup(const Ref&);

    PointGroup(StateIn&);
    PointGroup(const PointGroup&);
    PointGroup(const Ref&);
    ~PointGroup();

    PointGroup& operator=(const PointGroup&);

    /// Returns 1 if the point groups are equivalent, 0 otherwise.
    int equiv(const Ref &, double tol = 1.0e-6) const;

    /// Returns the CharacterTable for this point group.
    CharacterTable char_table() const;
    /// Returns the Schoenflies symbol for this point group.
    const char * symbol() const { return symb; }
    /// Returns the frame of reference for this point group.
    SymmetryOperation& symm_frame() { return frame; }
    /// A const version of the above
    const SymmetryOperation& symm_frame() const { return frame; }
    /// Returns the origin of the symmetry frame.
    SCVector3& origin() { return origin_; }
    const SCVector3& origin() const { return origin_; }

    /// Sets (or resets) the Schoenflies symbol.
    void set_symbol(const char*);

    void save_data_state(StateOut& so);

    void print(std::ostream&o=ExEnv::out0()) const;
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
mpqc-2.3.1/src/lib/math/symmetry/rep.cc0000644001335200001440000001216610161342724017314 0ustar  cljanssusers//
// rep.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

#include 
#include 

using namespace std;
using namespace sc;

/////////////////////////////////////////////////////////////////////////

SymRep::SymRep(int i) :
  n(i)
{
  zero();
}

SymRep::SymRep(const SymmetryOperation& so) :
  n(3)
{
  memset(d,0,sizeof(double)*25);
  for (int i=0; i < 3; i++)
    for (int j=0; j < 3; j++)
      d[i][j] = so[i][j];
}

SymRep::~SymRep()
{
  n=0;
}

SymRep::operator SymmetryOperation() const
{
  if (n != 3) {
    ExEnv::err0() << indent << "SymRep::operator SymmetryOperation(): "
         << "trying to cast to symop when n == " << n << endl;
    abort();
  }
    
  SymmetryOperation so;

  for (int i=0; i < 3; i++)
    for (int j=0; j < 3; j++)
      so[i][j] = d[i][j];

  return so;
}

SymRep
SymRep::operate(const SymRep& r) const
{
  if (r.n != n) {
    ExEnv::err0() << indent << "SymRep::operate(): dimensions don't match: "
         << r.n << " != " << n << endl;
    abort();
  }
  
  SymRep ret(n);

  for (int i=0; i < n; i++) {
    for (int j=0; j < n; j++) {
      double t=0;
      for (int k=0; k < n; k++)
        t += r[i][k] * d[k][j];
      ret[i][j] = t;
    }
  }

  return ret;
}

SymRep
SymRep::transform(const SymRep& r) const
{
  int i,j,k;

  if (r.n != n) {
    ExEnv::err0() << indent
         << "SymRep::symm_transform(): dimensions don't match: "
         << r.n << " != " << n << endl;
    abort();
  }
  
  SymRep ret(n), foo(n);

  // foo = r * d
  for (i=0; i < n; i++) {
    for (j=0; j < n; j++) {
      double t=0;
      for (k=0; k < n; k++)
        t += r[i][k] * d[k][j];
      foo[i][j] = t;
    }
  }

  // ret = (r*d)*r~ = foo*r~
  for (i=0; i < n; i++) {
    for (j=0; j < n; j++) {
      double t=0;
      for (k=0; k < n; k++)
        t += foo[i][k]*r[j][k];
      ret[i][j]=t;
    }
  }

  return ret;
}

void
SymRep::sigma_h()
{
  unit();

  if (n==3) {
    d[2][2] = -1.0;
  } else if (n==5) {
    d[3][3] = d[4][4] = -1.0;
  }
}
  
void
SymRep::sigma_xz()
{
  unit();

  if (n==2 || n==3 || n==4) {
    d[1][1] = -1.0;
    if (n==4)
      d[2][2] = -1.0;
  } else if (n==5) {
    d[2][2] = d[4][4] = -1.0;
  }
}

void
SymRep::sigma_yz()
{
  unit();

  if (n==2 || n==3 || n==4) {
    d[0][0] = -1.0;
    if (n==4)
      d[3][3] = -1.0;
  } else if (n==5) {
    d[2][2] = d[3][3] = -1.0;
  }
}
  
void
SymRep::rotation(int nt)
{
  double theta = (nt) ? 2.0*M_PI/nt : 2.0*M_PI;
  rotation(theta);
}

void
SymRep::rotation(double theta)
{
  zero();

  double ctheta = cos(theta);
  double stheta = sin(theta);
  double c2theta = cos(2*theta);
  double s2theta = sin(2*theta);

  switch (n) {
  case 1:
    d[0][0] = 1.0;
    break;
    
  case 3:
    d[0][0] = ctheta;
    d[0][1] = stheta;
    d[1][0] = -stheta;
    d[1][1] = ctheta;
    d[2][2] = 1.0;
    break;

  case 4:
  case 2:
    d[0][0] = ctheta;
    d[0][1] = stheta;
    d[1][0] = -stheta;
    d[1][1] = ctheta;
    
    // this is ok since d is hardwired
    d[2][2] = c2theta;
    d[2][3] = -s2theta;
    d[3][2] = s2theta;
    d[3][3] = c2theta;
    break;
    
  case 5:
    d[0][0] = 1.0;
    
    d[1][1] = c2theta;
    d[1][2] = s2theta;
    d[2][1] = -s2theta;
    d[2][2] = c2theta;

    d[3][3] = ctheta;
    d[3][4] = -stheta;
    d[4][3] = stheta;
    d[4][4] = ctheta;
    break;

  default:
    ExEnv::err0() << indent << "SymRep::rotation(): n > 5 (" << n << ")\n";
    abort();
  }
  
}

void
SymRep::c2_x()
{
  i();

  if (n==2 || n==3 || n==4) {
    d[0][0] = 1.0;
    if (n==4)
      d[3][3] = 1.0;
  } else if (n==5) {
    d[0][0] = d[1][1] = d[4][4] = 1.0;
  }
}
  
void
SymRep::c2_y()
{
  i();

  if (n==2 || n==3 || n==4) {
    d[1][1] = 1.0;
    if (n==4)
      d[2][2] = 1.0;
  } else if (n==5) {
    d[0][0] = d[1][1] = d[3][3] = 1.0;
  }
}
  

void
SymRep::print(ostream& os) const
{
  int i;

  os << indent;
  for (i=0; i < n; i++) os << scprintf("%11d",i+1);
  os << endl;
  
  for (i=0; i < n; i++) {
    os << indent << scprintf("%3d ",i+1);
    for (int j=0; j < n; j++)
      os << scprintf(" %10.7f",d[i][j]);
    os << endl;
  }
  os << endl;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
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/** \page symmetry The Symmetry Library

The symmetry library implements a few basic ideas in group theory.  Namely,
it provides a character table for a given point group.  Currently it does
not support the cubic point groups (e.g. \f$T_d\f$ or \f$I_h\f$).  The only
classes intended for public consumption are the CharacterTable and
PointGroup classes.  PointGroup stores the Schoenflies symbol for a point
group, and can generate a CharacterTable on the fly.  A CharacterTable
contains IrreducibleRepresentation's and SymmetryOperation's.

*/
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/symmetry/symop.cc�����������������������������������������������������������0000644�0013352�0000144�00000006763�10161342724�017703� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// symop.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

#include 
#include 

using namespace std;
using namespace sc;

////////////////////////////////////////////////////////////////////////

SymmetryOperation::SymmetryOperation()
{
  zero();
}

SymmetryOperation::SymmetryOperation(const SymmetryOperation &so)
{
  for (int i=0; i<3; i++) {
    for (int j=0; j<3; j++) {
      d[i][j] = so.d[i][j];
    }
  }
}

SymmetryOperation::~SymmetryOperation()
{
}

SymmetryOperation
SymmetryOperation::operate(const SymmetryOperation& r) const
{
  SymmetryOperation ret;
  for (int i=0; i < 3; i++)
    for (int j=0; j < 3; j++) {
      double t=0;
      for (int k=0; k < 3; k++)
        t += r.d[i][k]*d[k][j];
      ret.d[i][j] = t;
    }
  return ret;
}

SymmetryOperation
SymmetryOperation::transform(const SymmetryOperation& r) const
{
  int i,j,k;
  SymmetryOperation ret,foo;
  
  // foo = r * d
  for (i=0; i < 3; i++) {
    for (j=0; j < 3; j++) {
      double t=0;
      for (k=0; k < 3; k++)
        t += r.d[i][k] * d[k][j];
      foo.d[i][j] = t;
    }
  }

  // ret = (r*d)*r~ = foo*r~
  for (i=0; i < 3; i++) {
    for (j=0; j < 3; j++) {
      double t=0;
      for (k=0; k < 3; k++)
        t += foo.d[i][k]*r.d[j][k];
      ret.d[i][j]=t;
    }
  }

  return ret;
}

// Clockwise rotation by 2pi/n degrees
void
SymmetryOperation::rotation(int n)
{
  double theta = (n) ? 2.0*M_PI/n : 2.0*M_PI;
  rotation(theta);
}

// Clockwise rotation by theta degrees
void
SymmetryOperation::rotation(double theta)
{
  zero();

  double ctheta = cos(theta);
  double stheta = sin(theta);

  d[0][0] = ctheta;
  d[0][1] = stheta;
  d[1][0] = -stheta;
  d[1][1] = ctheta;
  d[2][2] = 1.0;
}

void
SymmetryOperation::transpose()
{
  for (int i=1; i<3; i++) {
    for (int j=0; j
#include 

using namespace sc;

main(int argc, char *argv[])
{
  Ref pg = new PointGroup(argv[1]);
  Ref pg2;
  if (argc > 2) pg2 = new PointGroup(argv[2]);

  //pg.char_table().print();

  CharacterTable ct = pg->char_table();
  CharacterTable ct2;
  ct2=ct;

  ct.print();

  if (pg2.nonnull()) {
      pg2->char_table().print();
      if (argc <= 3) {
          CorrelationTable corrtab(pg,pg2);
          corrtab.print();
        }
    }

  // test given axis rearrangements
  for (int i=3; isymm_frame().zero();
      for (int j=0; j<3; j++) {
          if (argv[i][j] == 'x') pg2->symm_frame()(j,0) = 1.0;
          else if (argv[i][j] == 'y') pg2->symm_frame()(j,1) = 1.0;
          else if (argv[i][j] == 'z') pg2->symm_frame()(j,2) = 1.0;
        }
      CorrelationTable corrtab(pg,pg2);
      corrtab.print();
    }
}
������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/math/symmetry/tetra.cc�����������������������������������������������������������0000644�0013352�0000144�00000030436�10161342724�017645� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// tetra.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 

#include 

using namespace sc;

// these are the operations which make up T
static void
t_ops(SymmetryOperation *symop)
{
  // identity
  symop[0].E();

  // C2(x)
  symop[9].c2_x();

  // C2(y)
  symop[10].c2_y();

  // C2(z)
  symop[11].rotation((double)M_PI);

  // a = ( 1, 1, 1)
  // b = (-1,-1, 1)
  // c = ( 1,-1,-1)
  // d = (-1, 1,-1)
  // C3 (a)
  symop[1][0][2] =  1.0;
  symop[1][1][0] =  1.0;
  symop[1][2][1] =  1.0;

  // C3 (b)
  symop[2] = symop[1].transform(symop[11]);

  // C3 (c)
  symop[3] = symop[1].transform(symop[9]);

  // C3 (d)
  symop[4] = symop[1].transform(symop[10]);

  // C3^2 (a)
  symop[5][0][1] =  1.0;
  symop[5][1][2] =  1.0;
  symop[5][2][0] =  1.0;

  // C3^2 (b)
  symop[6] = symop[5].transform(symop[11]);

  // C3^2 (c)
  symop[7] = symop[5].transform(symop[9]);

  // C3^2 (d)
  symop[8] = symop[5].transform(symop[10]);
}

// this gives us the operations in Td which aren't in T.
static void
td_ops(SymmetryOperation *symop)
{
  // S4 (x)
  symop[0][0][0] = -1.0;
  symop[0][1][2] = -1.0;
  symop[0][2][1] =  1.0;

  // S4^3 (x)
  symop[1][0][0] = -1.0;
  symop[1][1][2] =  1.0;
  symop[1][2][1] = -1.0;

  // S4 (y)
  symop[2][0][2] =  1.0;
  symop[2][1][1] = -1.0;
  symop[2][2][0] = -1.0;

  // S4^3 (y)
  symop[3][0][2] = -1.0;
  symop[3][1][1] = -1.0;
  symop[3][2][0] =  1.0;

  // S4 (z)
  symop[4][0][1] = -1.0;
  symop[4][1][0] =  1.0;
  symop[4][2][2] = -1.0;

  // S4^3 (z)
  symop[5][0][1] =  1.0;
  symop[5][1][0] = -1.0;
  symop[5][2][2] = -1.0;

  // a = ( 1, 1, 1)
  // b = (-1,-1, 1)
  // c = ( 1,-1,-1)
  // d = (-1, 1,-1)
  // sigma (ac)
  symop[6][0][0] =  1.0;
  symop[6][1][2] =  1.0;
  symop[6][2][1] =  1.0;

  // sigma (bd)
  symop[7][0][0] =  1.0;
  symop[7][1][2] = -1.0;
  symop[7][2][1] = -1.0;

  // sigma (ad)
  symop[8][0][2] =  1.0;
  symop[8][1][1] =  1.0;
  symop[8][2][0] =  1.0;

  // sigma (bc)
  symop[9][0][2] = -1.0;
  symop[9][1][1] =  1.0;
  symop[9][2][0] = -1.0;

  // sigma (ab)
  symop[10][0][1] =  1.0;
  symop[10][1][0] =  1.0;
  symop[10][2][2] =  1.0;

  // sigma (dc)
  symop[11][0][1] = -1.0;
  symop[11][1][0] = -1.0;
  symop[11][2][2] =  1.0;
}

////////////////////////////////////////////////////////////////////////////

void
CharacterTable::t()
{
  // t_ops gives us all the symmetry operations we need
  t_ops(symop);

  int i;

  gamma_[0].init(g,1,"A");
  for (i=0; i < g; i++)
    gamma_[0].rep[i][0][0] = 1.0;

  IrreducibleRepresentation& ire = gamma_[1];
  ire.init(g,2,"E");
  ire.complex_=1;

  IrreducibleRepresentation& irt = gamma_[2];
  irt.init(g,3,"T");
  irt.nrot_ = 1;
  irt.ntrans_ = 1;

  // the symmetry operation matrices give us a basis for irrep T
  for (i=0; i < g; i++)
    irt.rep[i] = symop[i];

  // identity
  ire.rep[0].E();

  // 4 C3's
  ire.rep[1].rotation(2.0*(double)M_PI/3.0);
  ire.rep[2] = ire.rep[1];
  ire.rep[3] = ire.rep[1];
  ire.rep[4] = ire.rep[1];

  ire.rep[5] = ire.rep[1].operate(ire.rep[1]);
  ire.rep[6] = ire.rep[5];
  ire.rep[7] = ire.rep[5];
  ire.rep[8] = ire.rep[5];
  
  // 3 C2's
  ire.rep[9].unit();
  ire.rep[10].unit();
  ire.rep[11].unit();

}

void
CharacterTable::th()
{
  int i,j;

  SymmetryOperation so;
  so.i();
  
  t_ops(symop);
  for (i=0; i < 12; i++)
    symop[i+12] = symop[i].operate(so);
  
  gamma_[0].init(g,1,"Ag");
  gamma_[1].init(g,1,"Au");

  for (i=0; i < 12; i++) {
    gamma_[0].rep[i][0][0] = 1.0;
    gamma_[1].rep[i][0][0] = 1.0;

    gamma_[0].rep[i+12][0][0] =  1.0;
    gamma_[1].rep[i+12][0][0] = -1.0;
  }

  IrreducibleRepresentation& ireg = gamma_[2];
  IrreducibleRepresentation& ireu = gamma_[3];

  IrreducibleRepresentation& irtg = gamma_[4];
  IrreducibleRepresentation& irtu = gamma_[5];

  ireg.init(g,2,"Eg");
  ireu.init(g,2,"Eu");
  ireg.complex_=1;
  ireu.complex_=1;

  irtg.init(g,3,"Tg");
  irtu.init(g,3,"Tu");
  irtg.nrot_=1;
  irtu.ntrans_=1;

  // the symmetry operation matrices form a basis for Tu.  Tg(g)=Tu(g) for
  // the proper rotations, and = -Tu(g) for the improper ones
  for (i=0; i < 12; i++) {
    irtg.rep[i] = symop[i];
    irtu.rep[i] = symop[i];

    irtg.rep[i+12] = symop[i];
    irtu.rep[i+12] = symop[i+12];
  }
    
  // identity
  ireg.rep[0].E();
  
  // 4 C3's
  ireg.rep[1].rotation(2.0*(double)M_PI/3.0);
  ireg.rep[2] = ireg.rep[1];
  ireg.rep[3] = ireg.rep[1];
  ireg.rep[4] = ireg.rep[1];

  // 4 C3^2's
  ireg.rep[5] = ireg.rep[1].operate(ireg.rep[1]);
  ireg.rep[6] = ireg.rep[5];
  ireg.rep[7] = ireg.rep[5];
  ireg.rep[8] = ireg.rep[5];

  // 3 C2's
  ireg.rep[9].unit();
  ireg.rep[10].unit();
  ireg.rep[11].unit();

  SymRep sr(2);
  sr.i();
  
  for (j=0; j < 12; j++) {
    ireu.rep[j] = ireg.rep[j];
    ireg.rep[j+12] = ireg.rep[j];
    ireu.rep[j+12] = ireg.rep[j].operate(sr);
  }
}

void
CharacterTable::td()
{
  // first get the T operations, then the Td operations
  t_ops(symop);
  td_ops(&symop[12]);
  
  int i;
  
  gamma_[0].init(g,1,"A1");
  gamma_[1].init(g,1,"A2");

  for (i=0; i < 12; i++) {
    gamma_[0].rep[i][0][0] = 1.0;
    gamma_[1].rep[i][0][0] = 1.0;

    gamma_[0].rep[i+12][0][0] =  1.0;
    gamma_[1].rep[i+12][0][0] = -1.0;
  }

  IrreducibleRepresentation& ire = gamma_[2];
  ire.init(g,2,"E");

  IrreducibleRepresentation& irt1 = gamma_[3];
  IrreducibleRepresentation& irt2 = gamma_[4];

  irt1.init(g,3,"T1");
  irt2.init(g,3,"T2");
  irt1.nrot_ = 1;
  irt2.ntrans_ = 1;

  // the symmetry operation matrices form a basis for T2.  T1(g)=T2(g) for
  // the proper rotations, and = -T2(g) for the improper ones
  SymmetryOperation so;
  so.i();
  
  for (i=0; i < 12; i++) {
    irt1.rep[i] = symop[i];
    irt2.rep[i] = symop[i];
    irt1.rep[i+12] = symop[i+12].operate(so);
    irt2.rep[i+12] = symop[i+12];
  }
  
  // identity
  ire.rep[0].E();

  // 4 C3's
  ire.rep[1].rotation(2.0*(double)M_PI/3.0);
  ire.rep[2] = ire.rep[1];
  ire.rep[3] = ire.rep[1];
  ire.rep[4] = ire.rep[1];

  // 4 C3^2's
  ire.rep[5] = ire.rep[1].operate(ire.rep[1]);
  ire.rep[6] = ire.rep[5];
  ire.rep[7] = ire.rep[5];
  ire.rep[8] = ire.rep[5];

  // 3 C2's
  ire.rep[9].unit();
  ire.rep[10].unit();
  ire.rep[11].unit();

  // 6 S4's
  ire.rep[12].c2_x();
  ire.rep[13].c2_x();

  ire.rep[14] = ire.rep[12].operate(ire.rep[1]);
  ire.rep[15] = ire.rep[14];
  
  ire.rep[16] = ire.rep[14].operate(ire.rep[1]);
  ire.rep[17] = ire.rep[16];

  for (i=18; i < 24; i++)
    ire.rep[i] = ire.rep[i-6];
}

void
CharacterTable::o()
{
  int i;
  
  // first get the T operations, then the O operations
  t_ops(symop);
  td_ops(&symop[12]);
  
  SymmetryOperation so;
  so.i();

  for (i=12; i < 24; i++)
    symop[i] = symop[i].operate(so);
  
  gamma_[0].init(g,1,"A1");
  gamma_[1].init(g,1,"A2");

  for (i=0; i < 12; i++) {
    gamma_[0].rep[i][0][0] = 1.0;
    gamma_[1].rep[i][0][0] = 1.0;

    gamma_[0].rep[i+12][0][0] =  1.0;
    gamma_[1].rep[i+12][0][0] = -1.0;
  }

  IrreducibleRepresentation& ire = gamma_[2];
  ire.init(g,2,"E");

  IrreducibleRepresentation& irt1 = gamma_[3];
  IrreducibleRepresentation& irt2 = gamma_[4];

  irt1.init(g,3,"T1");
  irt2.init(g,3,"T2");
  irt1.nrot_ = 1;
  irt1.ntrans_ = 1;

  // the symmetry operation matrices form a basis for T1.  T2(g)=T1(g) for
  // the proper rotations, and = -T1(g) for the improper ones
  
  for (i=0; i < 12; i++) {
    irt1.rep[i] = symop[i];
    irt2.rep[i] = symop[i];
    irt1.rep[i+12] = symop[i+12];
    irt2.rep[i+12] = symop[i+12].operate(so);
  }
  
  // identity
  ire.rep[0].E();

  // 4 C3's
  ire.rep[1].rotation(2.0*(double)M_PI/3.0);
  ire.rep[2] = ire.rep[1];
  ire.rep[3] = ire.rep[1];
  ire.rep[4] = ire.rep[1];

  // 4 C3^2's
  ire.rep[5] = ire.rep[1].operate(ire.rep[1]);
  ire.rep[6] = ire.rep[5];
  ire.rep[7] = ire.rep[5];
  ire.rep[8] = ire.rep[5];

  // 3 C2's
  ire.rep[9].unit();
  ire.rep[10].unit();
  ire.rep[11].unit();

  // 6 C4's
  ire.rep[12].c2_x();
  ire.rep[13].c2_x();

  ire.rep[14] = ire.rep[12].operate(ire.rep[1]);
  ire.rep[15] = ire.rep[14];
  
  ire.rep[16] = ire.rep[14].operate(ire.rep[1]);
  ire.rep[17] = ire.rep[16];

  // 6 C2's
  for (i=18; i < 24; i++)
    ire.rep[i] = ire.rep[i-6];
}

void CharacterTable::oh()
{
  int i,j;
  
  SymmetryOperation so;
  so.i();
  
  // first get the T operations, then the O operations, then the Th
  // operations, then the Td operations
  t_ops(symop);
  td_ops(&symop[36]);

  for (i=0; i < 12; i++) {
    symop[i+24] = symop[i].operate(so);
    symop[i+12] = symop[i+36].operate(so);
  }
  
  gamma_[0].init(g,1,"A1g");
  gamma_[1].init(g,1,"A2g");
  gamma_[5].init(g,1,"A1u");
  gamma_[6].init(g,1,"A2u");

  for (i=0; i < 12; i++) {
    gamma_[0].rep[i][0][0] = 1.0;
    gamma_[1].rep[i][0][0] = 1.0;
    gamma_[5].rep[i][0][0] = 1.0;
    gamma_[6].rep[i][0][0] = 1.0;

    gamma_[0].rep[i+12][0][0] =  1.0;
    gamma_[1].rep[i+12][0][0] = -1.0;
    gamma_[5].rep[i+12][0][0] =  1.0;
    gamma_[6].rep[i+12][0][0] = -1.0;

    gamma_[0].rep[i+24][0][0] =  1.0;
    gamma_[1].rep[i+24][0][0] =  1.0;
    gamma_[5].rep[i+24][0][0] = -1.0;
    gamma_[6].rep[i+24][0][0] = -1.0;

    gamma_[0].rep[i+36][0][0] =  1.0;
    gamma_[1].rep[i+36][0][0] = -1.0;
    gamma_[5].rep[i+36][0][0] = -1.0;
    gamma_[6].rep[i+36][0][0] =  1.0;
  }

  // the symmetry operation matrices form a basis for T1u.  T2u(g)=T1u(g) for
  // the proper rotations, and = -T1(g) for the improper ones.
  // T1g(g)=T1u(g) for the O part, and = -T1u(g) for the ixO part.
  // T2g(g)=T1g(g) for proper rotations and =-T1g(g) for improper

  gamma_[3].init(g,3,"T1g");
  gamma_[4].init(g,3,"T2g");
  gamma_[8].init(g,3,"T1u");
  gamma_[9].init(g,3,"T2u");

  gamma_[3].nrot_=1;
  gamma_[8].ntrans_=1;
  
  for (i=0; i < 12; i++) {
    gamma_[3].rep[i] = symop[i];
    gamma_[4].rep[i] = symop[i];
    gamma_[8].rep[i] = symop[i];
    gamma_[9].rep[i] = symop[i];
    
    gamma_[3].rep[i+12] = symop[i+12];
    gamma_[4].rep[i+12] = symop[i+12].operate(so);
    gamma_[8].rep[i+12] = symop[i+12];
    gamma_[9].rep[i+12] = symop[i+12].operate(so);
    
    gamma_[3].rep[i+24] = symop[i+24].operate(so);
    gamma_[4].rep[i+24] = symop[i+24].operate(so);
    gamma_[8].rep[i+24] = symop[i+24];
    gamma_[9].rep[i+24] = symop[i+24];
    
    gamma_[3].rep[i+36] = symop[i+36].operate(so);
    gamma_[4].rep[i+36] = symop[i+36];
    gamma_[8].rep[i+36] = symop[i+36];
    gamma_[9].rep[i+36] = symop[i+36].operate(so);
  }

  IrreducibleRepresentation& ireg = gamma_[2];
  IrreducibleRepresentation& ireu = gamma_[7];

  ireg.init(g,2,"Eg");
  ireu.init(g,2,"Eu");
    
  // identity
  ireg.rep[0].E();
  
  // 4 C3's
  ireg.rep[1].rotation(2.0*(double)M_PI/3.0);
  ireg.rep[2] = ireg.rep[1];
  ireg.rep[3] = ireg.rep[1];
  ireg.rep[4] = ireg.rep[1];

  // 4 C3^2's
  ireg.rep[5] = ireg.rep[1].operate(ireg.rep[1]);
  ireg.rep[6] = ireg.rep[5];
  ireg.rep[7] = ireg.rep[5];
  ireg.rep[8] = ireg.rep[5];

  // 3 C2's
  ireg.rep[9].unit();
  ireg.rep[10].unit();
  ireg.rep[11].unit();

  // 6 C4's
  ireg.rep[12].c2_x();
  ireg.rep[13].c2_x();

  ireg.rep[14] = ireg.rep[12].operate(ireg.rep[1]);
  ireg.rep[15] = ireg.rep[14];
  
  ireg.rep[16] = ireg.rep[14].operate(ireg.rep[1]);
  ireg.rep[17] = ireg.rep[16];

  // 6 C2's
  for (i=18; i < 24; i++)
    ireg.rep[i] = ireg.rep[i-6];

  SymRep sr(2);
  sr.i();
  
  for (j=0; j < 24; j++) {
    ireu.rep[j] = ireg.rep[j];
    ireg.rep[j+24] = ireg.rep[j];
    ireu.rep[j+24] = ireg.rep[j].operate(sr);
  }
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/util/����������������������������������������������������������������������������0000755�0013352�0000144�00000000000�10410320742�014335� 5����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/util/class/����������������������������������������������������������������������0000755�0013352�0000144�00000000000�10410320742�015442� 5����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/util/class/Makefile��������������������������������������������������������������0000644�0013352�0000144�00000004265�10245263021�017113� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#
# Makefile
#
# Copyright (C) 1996 Limit Point Systems, Inc.
#
# Author: Curtis Janssen 
# Maintainer: LPS
#
# This file is part of the SC Toolkit.
#
# The SC Toolkit is free software; you can redistribute it and/or modify
# it under the terms of the GNU Library General Public License as published by
# the Free Software Foundation; either version 2, or (at your option)
# any later version.
#
# The SC Toolkit is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
# GNU Library General Public License for more details.
#
# You should have received a copy of the GNU Library General Public License
# along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
# the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
#
# The U.S. Government is granted a limited license as per AL 91-7.
#

TOPDIR=../../../..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif
include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile

CXXSRC = class.cc scexception.cc

LIBOBJ = $(CXXSRC:%.cc=%.$(OBJSUF)) $(GENCXXSRC:%.cc=%.$(OBJSUF))

INC = class.h proxy.h scexception.h

DEPENDINCLUDE = $(INC) $(GENINC)

BIN_OR_LIB = LIB
TARGET_TO_MAKE = libSCclass

TESTCXXSRC = classtest.cc scextest.cc
DISTFILES = $(CXXSRC) $(INC) Makefile LIBS.h $(TESTCXXSRC)

TESTPROGS = classtest scextest

default:: $(DEPENDINCLUDE)

interface:: $(DEPENDINCLUDE)

# a test program
LD = $(CXX)
classtest: classtest.$(OBJSUF) libSCclass.$(LIBSUF) libSCcontainer.$(LIBSUF) libSCref.$(LIBSUF) libSCmisc.$(LIBSUF) libSCstate.$(LIBSUF) libSCkeyval.$(LIBSUF)
	$(LTLINK) $(LD) $(LDFLAGS) -o classtest $^ $(SYSLIBS) $(LTLINKBINOPTS)

scextest: scextest.$(OBJSUF) libSCclass.$(LIBSUF) libSCcontainer.$(LIBSUF) libSCref.$(LIBSUF) libSCmisc.$(LIBSUF) libSCstate.$(LIBSUF) libSCkeyval.$(LIBSUF)
	$(LTLINK) $(LD) $(LDFLAGS) -o $@ $^ $(SYSLIBS) $(LTLINKBINOPTS)

bug: bug.cc
	$(LTLINK) $(CXX) $(CXXFLAGS) -o bug $^ $(LTLINKBINOPTS)

include $(SRCDIR)/$(TOPDIR)/lib/GlobalRules

$(TESTCXXSRC:%.cc=%.d) $(LIBOBJ:.$(OBJSUF)=.d): $(DEPENDINCLUDE)
ifneq ($(DODEPEND),no)
include $(TESTCXXSRC:%.cc=%.d) $(LIBOBJ:.$(OBJSUF)=.d)
endif
�������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/util/class/LIBS.h����������������������������������������������������������������0000644�0013352�0000144�00000000116�07416757023�016364� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������libSCclass.LIBSUF
#include 
#include 
��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/util/class/class.cc��������������������������������������������������������������0000644�0013352�0000144�00000044543�10220046747�017101� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������//
// class.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#ifdef HAVE_CONFIG_H
#include 
#endif

#include 

#include 
#include 
#if defined(HAVE_DLFCN_H)
#include 
#endif // HAVE_DLFCN_H

#include 

#include 
#include 

using namespace std;
using namespace sc;

std::map* ClassDesc::all_ = 0;
std::map* ClassDesc::type_info_all_ = 0;
char * ClassDesc::classlib_search_path_ = 0;
std::set* ClassDesc::unresolved_parents_ = 0;

/////////////////////////////////////////////////////////////////

static sc::ClassDesc DescribedClassProxy_cd(
    typeid(sc::DescribedClassProxy), "DescribedClassProxy",1,"public DescribedClass");

/////////////////////////////////////////////////////////////////

ParentClass::ParentClass(ClassDesc*classdesc,Access access,int is_virtual):
  _access(access),
  _is_virtual(is_virtual),
  _classdesc(classdesc)
{
}

ParentClass::ParentClass(const ParentClass&p):
  _access(p._access),
  _is_virtual(p._is_virtual),
  _classdesc(p._classdesc)
{
}

ParentClass::~ParentClass()
{
}

int ParentClass::is_virtual() const
{
  return _is_virtual;
}

const ClassDesc* ParentClass::classdesc() const
{
  return _classdesc;
}

void ParentClass::change_classdesc(ClassDesc*n)
{
  _classdesc = n;
}

/////////////////////////////////////////////////////////////////

ParentClasses::ParentClasses():
  _n(0),
  _classes(0)
{
}

void
ParentClasses::init(const char* parents)
{
  // if parents is empty then we are done
  if (!parents || strlen(parents) == 0) return;

  char* tokens = ::strcpy(new char[strlen(parents)+1],parents);
  const char* whitesp = "\t\n,() ";
  char* token;
  int is_virtual = 0;
  ParentClass::Access access = ParentClass::Private;
  for (token = ::strtok(tokens,whitesp);
       token;
       token = ::strtok(0,whitesp)) {
      if (!strcmp(token,"virtual")) {
          is_virtual = 1;
        }
      else if (!strcmp(token,"public")) {
          access = ParentClass::Public;
        }
      else if (!strcmp(token,"protected")) {
          access = ParentClass::Protected;
        }
      else if (!strcmp(token,"private")) {
          access = ParentClass::Private;
        }
      else {
          std::string parentkey(token);
          // if the parents class desc does not exist create a temporary
          // the temporary will be incorrect,because it does not have the
          // parent's parents
          if (ClassDesc::all().find(parentkey) == ClassDesc::all().end()) {
              ClassDesc *tmp_classdesc = new ClassDesc(token);
              ClassDesc::all()[parentkey] = tmp_classdesc;
              if (ClassDesc::unresolved_parents_ == 0) {
                  ClassDesc::unresolved_parents_ = new std::set;
                }
              ClassDesc::unresolved_parents_->insert(token);
            }
          ParentClass* p = new ParentClass(ClassDesc::all()[parentkey],
                                           access,
                                           is_virtual);
          add(p);
          access = ParentClass::Private;
          is_virtual = 0;
        }
    }
  delete[] tokens;
  
}

ParentClasses::~ParentClasses()
{
  for (int i=0; i<_n; i++) delete _classes[i];
  
  if (_classes) delete[] _classes;
  _classes = 0;
  _n = 0;
}

void
ParentClasses::add(ParentClass*p)
{
  ParentClass** newpp = new ParentClass*[_n+1];
  for (int i=0; i<_n; i++) newpp[i] = _classes[i];
  newpp[_n] = p;
  _n++;
  delete[] _classes;
  _classes = newpp;
}

void
ParentClasses::change_parent(ClassDesc*oldcd,ClassDesc*newcd)
{
  for (int i=0; i<_n; i++) {
      if (parent(i).classdesc() == oldcd) parent(i).change_classdesc(newcd);
    }
}

////////////////////////////////////////////////////////////////////////

type_info_key&
type_info_key::operator=(const type_info_key&t)
{
  ti_ = t.ti_;
  return *this;
}

int
type_info_key::operator==(const type_info_key&t) const
{
  if (!ti_ && !t.ti_) return 1;
  if (!ti_ || !t.ti_) return 0;

  return *ti_ == *t.ti_;
}

int
type_info_key::operator<(const type_info_key&t) const
{
  if (!ti_ && !t.ti_) return 0;
  if (!ti_) return 0;
  if (!t.ti_) return 1;

  return ti_->before(*t.ti_);
}

int
type_info_key::cmp(const type_info_key&t) const
{
  if (*this == t) return 0;
  if (*this < t) return -1;
  return 1;
}

////////////////////////////////////////////////////////////////////////

ClassDesc::ClassDesc(const type_info &ti,
                     const char* name, int version,
                     const char* parents,
                     DescribedClass* (*ctor)(),
                     DescribedClass* (*keyvalctor)(const Ref&),
                     DescribedClass* (*stateinctor)(StateIn&)
                     )
{
  if (!type_info_all_) {
      type_info_all_ = new std::map;
    }
  type_info_key key(&ti);
  if (type_info_all_->find(key) != type_info_all_->end()) {
      ExEnv::err0() << indent
                   << "ERROR: duplicate ClassDesc detected for class "
                   << name << " type_info name = " << ti.name() << endl;
      abort();
    }
  else {
      if (type_info_all_->find(key) == type_info_all_->end()) {
          (*type_info_all_)[key] = this;
        }
      else {
          // this should never happen
        }
    }

  // test the version number to see if it is valid
  if (version <= 0) {
      ExEnv::errn() << "ERROR: ClassDesc ctor: version <= 0" << endl;
      exit(1);
    }

  init(name,version,parents,&ti,ctor,keyvalctor,stateinctor);
}

ClassDesc::ClassDesc(const char* name)
{
  init(name, 0);
}

void
ClassDesc::init(const char* name, int version,
                const char* parents,
                const type_info *ti,
                DescribedClass* (*ctor)(),
                DescribedClass* (*keyvalctor)(const Ref&),
                DescribedClass* (*stateinctor)(StateIn&))
{
  classname_ = 0;
  version_ = version;
  children_ = 0;
  ctor_ = ctor;
  keyvalctor_ = keyvalctor;
  stateinctor_ = stateinctor;
  ti_ = ti;

  // make sure that the static members have been initialized
  if (!all_) {
      all_ = new std::map;
      const char* tmp = getenv("LD_LIBRARY_PATH");
      if (tmp) {
          // Needed for misbehaving getenv's.
          if (strncmp(tmp, "LD_LIBRARY_PATH=", 16) == 0) {
              tmp = ::strchr(tmp,'=');
              tmp++;
            }
        }
      else tmp = ".";
      classlib_search_path_ = ::strcpy(new char[strlen(tmp)+1],tmp);
    }
  
  // see if I'm already in the list
  ClassDesc *me = name_to_class_desc(name);
  int temp_copy_present = 0;
  if (me && me->version() != 0) {
      ExEnv::err0()
          << indent
          << "ERROR: ClassDesc ctor: ClassDesc already initialized for "
          << name << endl;
      abort();
    }
  else if (me) {
      temp_copy_present = 1;
    }

  parents_.init(parents);

  if (!temp_copy_present && name_to_class_desc(name)) {
      // I wasn't in the list before, but am in it now
      ExEnv::err0()
          << indent
          << "ERROR: ClassDesc ctor: inheritance loop detected for "
          << name << endl;
      abort();
    }

  classname_ = ::strcpy(new char[strlen(name)+1],name);

  std::string key(name);

  // let each of the parents know that this is a child
  for (int i=0; iname());
      if (!(*all_)[parentkey]->children_)
        (*all_)[parentkey]->children_ = new std::set;
      // let the parents know about the child
      ((*all_)[parentkey]->children_)->insert(key);
    }

  // if this class is aleady in all_, then it was put there by a child
  // preserve children info, destroy the old entry, and put this there
  if (all_->find(key) != all_->end()) {
      children_ = (*all_)[key]->children_;
      (*all_)[key]->children_ = 0;

      if (!children_) {
          ExEnv::err0()
              << indent
              << "ERROR: ClassDesc: inconsistency in initialization for "
              << key
              << "--perhaps a duplicated CTOR call" << endl;
          abort();
        }

      // go thru the list of children and correct their
      // parent class descriptors
      for (std::set::iterator i=children_->begin();
           i!=children_->end(); i++) {
          (*all_)[*i]->change_parent((*all_)[key],this);
        }

      delete (*all_)[key];
      unresolved_parents_->erase(key);
      if (unresolved_parents_->size() == 0) {
          delete unresolved_parents_;
          unresolved_parents_ = 0;
        }
    }
  (*all_)[key] = this;
}

ClassDesc::~ClassDesc()
{
  // remove references to this class descriptor
  if (children_) {
      for (std::set::iterator i=children_->begin();
           i!=children_->end(); i++) {
          if (all_->find(*i) != all_->end()) {
              (*all_)[*i]->change_parent(this,0);
            }
        }
    }
  // delete this ClassDesc from the list of all ClassDesc's
  std::string key(classname_);
  all_->erase(key);

  // if the list of all ClassDesc's is empty, delete it
  if (all_->size() == 0) {
      delete all_;
      all_ = 0;
      delete[] classlib_search_path_;
      classlib_search_path_ = 0;
    }

  // delete this ClassDesc entry from the type_info map
  if (ti_ != 0) {
      type_info_key key(ti_);
      type_info_all_->erase(key);
      if (type_info_all_->size() == 0) {
          delete type_info_all_;
          type_info_all_ = 0;
        }
    }

  // delete local data
  delete[] classname_;
  if (children_) delete children_;
}

ClassDesc*
ClassDesc::class_desc(const type_info &ti)
{
  if (type_info_all_->find(type_info_key(&ti))
      == type_info_all_->end()) return 0;
  return (*type_info_all_)[type_info_key(&ti)];
}

std::map&
ClassDesc::all()
{
  if (!all_) {
      ExEnv::errn() << "ClassDesc::all(): all not initialized" << endl;
      abort();
    }
  return *all_;
}

ClassDesc*
ClassDesc::name_to_class_desc(const char* name)
{
  std::string key(name);
  if (all_->find(key) == all_->end()) return 0;
  return (*all_)[key];
}

DescribedClass*
ClassDesc::create() const
{
  if (ctor_) return (*ctor_)();
  return 0;
}

DescribedClass*
ClassDesc::create(const Ref&keyval) const
{
  DescribedClass* result;
  if (keyvalctor_) {
      result = (*keyvalctor_)(keyval);
    }
  else result = 0;
  return result;
}

DescribedClass*
ClassDesc::create(StateIn&statein) const
{
  if (stateinctor_) return (*stateinctor_)(statein);
  return 0;
}

void
ClassDesc::change_parent(ClassDesc*oldcd,ClassDesc*newcd)
{
  parents_.change_parent(oldcd,newcd);
}

void
ClassDesc::list_all_classes()
{
  ExEnv::out0() << "Listing all classes:" << endl;
  for (std::map::iterator ind=all_->begin();
       ind!=all_->end(); ind++) {
      ClassDesc* classdesc = ind->second;
      ExEnv::out0() << "class " << classdesc->name() << endl;
      ParentClasses& parents = classdesc->parents_;
      if (parents.n()) {
          ExEnv::out0() << "  parents:";
          for (int i=0; iname()
                               << " is missing" << endl;
                  abort();
                }
              const char *n = parents[i].classdesc()->name();
              ExEnv::out0() << " " << parents[i].classdesc()->name();
            }
          ExEnv::out0() << endl;
        }
      std::set* children = classdesc->children_;
      if (children) {
          ExEnv::out0() << "  children:";
          for (std::set::iterator pind=children->begin();
               pind!=children->end(); pind++) {
              ExEnv::out0() << " " << (*pind);
            }
          ExEnv::out0() << endl;
        }
    }
}

DescribedClass* ClassDesc::create_described_class() const
{
    return create();
}

// Returns 0 for success and -1 for failure.
int
ClassDesc::load_class(const char* classname)
{
  // See if the class has already been loaded.
  if (name_to_class_desc(classname) != 0) {
      return 0;
    }
  
#if HAVE_DLFCN_H
  // make a copy of the library search list
  char* path = new char[strlen(classlib_search_path_) + 1];
  strcpy(path, classlib_search_path_);

  // go through each directory in the library search list
  char* dir = strtok(path,":");
  while (dir) {
      // find the 'classes' files
      char* filename = new char[strlen(dir) + 8 + 1];
      strcpy(filename,dir);
      strcat(filename,"/classes");
      ExEnv::outn() << "ClassDesc::load_class looking for \"" << filename << "\""
           << endl;
      FILE* fp = fopen(filename, "r");
      delete[] filename;

      if (fp) {
          // read the lines in the classes file
          const int bufsize = 10000;
          char buf[bufsize];
          while(fgets(buf, bufsize, fp)) {
              if (buf[0] != '\0' && buf[strlen(buf)-1] == '\n') {
                  buf[strlen(buf)-1] = '\0';
                }
              char* lib = strtok(buf," ");
              char* testclassname = strtok(0," ");
              ExEnv::outn() << "lib = \"" << lib << "\"" << endl;
              while(testclassname) {
                  ExEnv::outn() << "classname = \"" << testclassname << "\"" << endl;
                  if (strcmp(testclassname,classname) == 0) {
                      // found it
                      char* libname = new char[strlen(lib) + strlen(dir) + 2];
                      strcpy(libname, dir);
                      strcat(libname, "/");
                      strcat(libname, lib);
                      // load the libraries this lib depends upon

                      // i should look in the library's .dep file to
                      // get the dependencies, but this makes it a little
                      // difficult to make sure the same library doesn't
                      // get loaded twice (which is important) so for now
                      // i'll just wait until after i load the library and
                      // then look in the unresolved parents set
                      // and load parents until nothing is left

                      // load the library
                      ExEnv::outn() << "loading \"" << libname << "\"" << endl;
                      dlopen(libname, RTLD_LAZY);

                      // load code for parents
                      while (unresolved_parents_
                             && unresolved_parents_->size()) {
                          load_class((*unresolved_parents_->begin()).c_str());
                        }

                      fclose(fp);
                      delete[] path;
                      // make sure it worked.
                      if (name_to_class_desc(classname) == 0) {
                          ExEnv::errn() << "load of \"" << classname << "\" from \""
                               << libname << "\" failed" << endl;
                          delete[] libname;
                          return -1;
                        }
                      ExEnv::outn() << "loaded \"" << classname << "\" from \""
                           << libname << "\"" << endl;
                      delete[] libname;
                      return 0;
                    }
                  testclassname = strtok(0," ");
                }
            }
          fclose(fp);
        }
      
      dir = strtok(0, ":");
    }

  delete[] path;
#endif // HAVE_DLFCN_H

  ExEnv::outn() << "ClassDesc::load_class(\"" << classname << "\"): load failed"
       << endl
       << "Either \"" << classname << "\" is an invalid class name or the code"
       << endl
       << "for \"" << classname << "\" was not linked into the executable."
       << endl;

  return -1;
}

////////////////////////////////////////////////////

static ClassDesc DescribedClass_cd(
    typeid(DescribedClass),"DescribedClass");

DescribedClass::DescribedClass()
{
}

DescribedClass::DescribedClass(const DescribedClass&) {}
DescribedClass& DescribedClass::operator=(const DescribedClass&)
{
  return *this;
}

DescribedClass::~DescribedClass()
{
}

ClassDesc*
DescribedClass::class_desc() const throw()
{
  ClassDesc *cd;
  try {
      cd = ClassDesc::class_desc(typeid(*this));
    }
  catch (...) {
      cd = 0;
    }
  return cd;
}

const char* DescribedClass::class_name() const
{
    return class_desc()->name();
}

int DescribedClass::class_version() const
{
    return class_desc()->version();
}

void
DescribedClass::print(ostream &o) const
{
  o << indent << "Object of type " << class_name() << endl;
}

ostream &
operator <<(ostream&o, const RefBase &ref)
{
  DescribedClass *dc = dynamic_cast(ref.parentpointer());
  if (dc) {
      dc->print(o);
    }
  else {
      o << indent << "reference to null" << endl;
    }

  return o;
}

#ifdef EXPLICIT_TEMPLATE_INSTANTIATION

template class std::map;
               
template class std::map;
template class std::set;

#endif

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
�������������������������������������������������������������������������������������������������������������������������������������������������������������mpqc-2.3.1/src/lib/util/class/class.dox�������������������������������������������������������������0000644�0013352�0000144�00000004037�07333615144�017304� 0����������������������������������������������������������������������������������������������������ustar  �cljanss�������������������������users������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������
/** \page class The Described Class Library

The class library provides the DescribedClass base class which provides
mechanisms that allows programmers to retrieve information about a
DescribedClass descendant's name; parents; and default, StateIn, and KeyVal
constructors.

The special nature of described classes requires that the base class,
DescribedClass, cannot provide everything needed.  To assist the user in
setting up described classes a helper class, ClassDesc, is provided.
Foreach descendent of DescribedClass an object of type ClassDesc must be
created.  These objects should be static so they are initialized before
main is entered.

The ClassDesc constructor takes the following arguments:




const std::type_info& typeinfo
    
The type_info for this class, as returned by the C++ typeid operator.

const char *name
    
The name of this class.

int version
    
The version of this class.  This is used to enable restoration
        of objects that were saved with older versions of a class.
        Version numbers must be 1 or greater.

const char *parents
    
The parents of this class.  This must be given exactly
        as it is given in the class declaration, including all
        qualifiers.

DescribedClass* (*ctor)()
    
A function that creates an object of this type using the
        default constructor.  The default is 0 (meaning that no
        constructor is available.

DescribedClass* (*keyval_ctor)(const Ref&)
    
A function that creates an object of this type using the
        KeyVal constructor. The default is 0.

DescribedClass* (*statein_ctor)(StateIn&)
    
A function that creates an object of this type using the
        StateIn constructor. The default is 0.



For example, consider the class, D:


class D: public B, public C {
  public:
    D();    
};



The file implementing D would contain the following line:


static ClassDesc D_cd(typeid(D),"D",1,"public B, public C",create\);



*/
mpqc-2.3.1/src/lib/util/class/class.h0000644001335200001440000002651210220046747016737 0ustar  cljanssusers//
// class.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma interface
#endif

#ifndef _util_class_class_h
#define _util_class_class_h

#include 
#include 
#include 

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

namespace sc {

template 
class DescribedMemberDatum {
  private:
    T C::*member_;
  public:
    DescribedMemberDatum(T C::*member): member_(member) {}
    //T &member(C *c) { return c->*member_; }
};

class DescribedClass;
class ClassDesc;
typedef ClassDesc* ClassDescP;
typedef const ClassDesc* CClassDescP;

class ClassDesc;

/// Gives one parent class of a class.
class ParentClass
{
  public:
    enum Access { Private, Protected, Public };
  private:
    Access _access;
    int _is_virtual;
    ClassDesc* _classdesc;
  public:
    ParentClass(ClassDesc*,Access access = Private,int is_virtual = 0);
    ParentClass(const ParentClass&);
    ~ParentClass();
    int is_virtual() const;
    Access access() const { return _access; }
    const ClassDesc* classdesc() const;
    void change_classdesc(ClassDesc*n);
};

/// Gives a list of parent classes of a class.
class ParentClasses
{
  private:
    int _n;
    ParentClass** _classes;
    void add(ParentClass*);
    // do not allow copy constructor or assignment
    ParentClasses(const ParentClasses&);
    void operator=(const ParentClasses&);
  public:
    ParentClasses();
    void init(const char*);
    ~ParentClasses();
    ParentClass& parent(int i) { return *_classes[i]; }
    const ParentClass& parent(int i) const { return *_classes[i]; }
    ParentClass& operator[](int i) { return *_classes[i]; }
    const ParentClass& operator[](int i) const { return *_classes[i]; }
    int n() const { return _n; }
    void change_parent(ClassDesc*oldcd,ClassDesc*newcd);
};
    

class KeyVal;
class StateIn;

/** This is used to pass a function that make void constructor calls to the
    ClassDesc constructor. */
template 
DescribedClass* create()
{
  return new T;
}

/** This is used to pass a function that make KeyVal constructor calls to
    the ClassDesc constructor. */
template 
DescribedClass* create(const Ref& keyval)
{
  return new T(keyval);
}

/** This is used to pass a function that make StateIn constructor calls to
    the ClassDesc constructor. */
template 
DescribedClass* create(StateIn& statein)
{
  return new T(statein);
}

class type_info_key {
  private:
    const std::type_info *ti_;
  public:
    type_info_key(): ti_(0) {}
    type_info_key(const std::type_info *ti): ti_(ti) {}
    type_info_key& operator=(const type_info_key&);
    int operator==(const type_info_key&) const;
    int operator<(const type_info_key&) const;
    int cmp(const type_info_key&) const;
};

/** This class is used to contain information about classes.
 Each DescribedClass type has a static ClassDesc
 member.  This member has lists of the parents, children
 and virtual parents for each class.  The
 ClassDesc class also has a static member that is
 a list of all described classes in the system.  These
 lists are constructed as the constructors for the static
 ClassDesc members for each class are called and
 are completed before main is entered.  See \ref class for
 more information.
*/
class ClassDesc: public Identity {
    friend class ParentClasses;
  private:
    static std::map *all_;
    static std::map *type_info_all_;
    static char * classlib_search_path_;
    static std::set *unresolved_parents_;

    char* classname_;
    int version_;
    ParentClasses parents_;
    std::set *children_;
    DescribedClass* (*ctor_)();
    DescribedClass* (*keyvalctor_)(const Ref&);
    DescribedClass* (*stateinctor_)(StateIn&);
    const std::type_info *ti_;

    void change_parent(ClassDesc*oldcd,ClassDesc*newcd);

    // do not allow copy constructor or assignment
    ClassDesc(const ClassDesc&);
    void operator=(const ClassDesc&);

    // this is used for temporary parent class descriptors
    ClassDesc(const char*);
    void init(const char*,int=1,const char* p=0,
              const std::type_info *ti=0,
              DescribedClass* (*ctor)()=0,
              DescribedClass* (*keyvalctor)(const Ref&)=0,
              DescribedClass* (*stateinctor)(StateIn&)=0);
  public:
    ClassDesc(const std::type_info&, const char*,int=1,const char* p=0,
              DescribedClass* (*ctor)()=0,
              DescribedClass* (*keyvalctor)(const Ref&)=0,
              DescribedClass* (*stateinctor)(StateIn&)=0);
    ~ClassDesc();

    static std::map& all();
    const ParentClasses& parents() const { return parents_; }

    /// Writes a list of all of the classes to ExEnv::out0().
    static void list_all_classes();
    /** Given the name of the class, return a pointer to the
        class descriptor. */
    static ClassDesc* name_to_class_desc(const char*);
    /** Given a type_info object return a pointer to the ClassDesc. */
    static ClassDesc *class_desc(const std::type_info &);
    /// Returns the name of the class.
    const char* name() const { return classname_; }
    /// Returns the version number of the class.
    int version() const { return version_; }
    /// This member has been replaced by create().
    DescribedClass* create_described_class() const;
    /** Create an instance of DescribedClass with
        exact type equal to the class to which this class
        descriptor belongs.  The constructor which takes no
        arguments is used.  If this constructor doesn't exist or
        a static function that calls it with new wasn't
        given to this ClassDesc when it was created, then
        0 will be returned. */
    virtual DescribedClass* create() const;
    /** Create an instance of DescribedClass with exact type equal to the
        class to which this class descriptor belongs.  The KeyVal&
        constructor is used.  If this constructor doesn't exist or a static
        function that calls it with new wasn't passed to this ClassDesc,
        then 0 will be returned. */
    virtual DescribedClass* create(const Ref&) const;
    /** Create an instance of DescribedClass with exact type equal to the
        class to which this class descriptor belongs.  The StateIn&
        constructor is used.  If this constructor doesn't exist or a static
        function that calls it with new wasn't passed to this ClassDesc,
        then 0 will be returned. */
    virtual DescribedClass* create(StateIn&) const;

    /** Attempt to dynamically load the shared object file for
        classname. */
    static int load_class(const char* classname);
};

/** Classes which need runtime information about themselves and their
    relationship to other classes can virtually inherit from
    DescribedClass.  This will provide the class with the ability to query
    its name and its version.
    Furthermore, the class's static ClassDesc can be obtained
    which permits several other operations.  See \ref class for
    more information. */
class DescribedClass : public RefCount {
  public:
    DescribedClass();
    DescribedClass(const DescribedClass&);
    DescribedClass& operator=(const DescribedClass&);
    virtual ~DescribedClass();
    /** This returns the unique pointer to the ClassDesc corresponding
        to the given type_info object.  Null is returned if it fails. */
    ClassDesc* class_desc() const throw();
    /// Return the name of the object's exact type.
    const char* class_name() const;
    /// Return the version of the class.
    int class_version() const;
    /// Print the object.
    virtual void print(std::ostream& = ExEnv::out0()) const;
  };

/** Return the ClassDesc corresponding to template argument. */
template 
inline ClassDesc *
class_desc()
{
  return ClassDesc::class_desc(typeid(T));
}

/** Return the ClassDesc corresponding to the exact type for the
    argument. */
inline ClassDesc *
class_desc(DescribedClass *d)
{
  return ClassDesc::class_desc(typeid(*d));
}

/** Attempt to cast a DescribedClass pointer to a DescribedClass
    descendent.  It is an error for the result to be a null pointer. */
template
inline T
require_dynamic_cast(DescribedClass*p,const char * errmsg,...)
{
  T t = dynamic_cast(p);
  if (p && !t) {
      va_list args;
      va_start(args,errmsg);
      fprintf(stderr,"A required dynamic_cast failed in: ");
      vfprintf(stderr,errmsg,args);
      fprintf(stderr,"\nwanted type \"%s\" but got \"%s\"\n",
              typeid(T).name(),p->class_desc()->name());
      fflush(stderr);
      va_end(args);
      abort();
  }
  return t;
}

/** Attempt to cast a const DescribedClass pointer to a DescribedClass
    descendent.  It is an error for the result to be a null pointer. */
template
inline T
require_dynamic_cast(const DescribedClass*p,const char * errmsg,...)
{
  T t = dynamic_cast(p);
  if (p && !t) {
      va_list args;
      va_start(args,errmsg);
      fprintf(stderr,"A required dynamic_cast failed in: ");
      vfprintf(stderr,errmsg,args);
      fprintf(stderr,"\nwanted type \"%s\" but got \"%s\"\n",
              typeid(T).name(),p->class_desc()->name());
      fflush(stderr);
      va_end(args);
      abort();
  }
  return t;
}

/** This, together with ForceLink, is used to force code for particular
    classes to be linked into executables. */
template 
class ForceLinkBase {
  public:
    ForceLinkBase() {};
    virtual ~ForceLinkBase() {};
    virtual DescribedClass *create(A) = 0;
};

/** This, together with ForceLinkBase, is used to force code for particular
classes to be linked into executables.  Objects are created from input and
checkpoint files by using class name lookup to find that class's ClassDesc
object.  The ClassDesc object has members that can create the class.
Unfortunately, linking in a library doesn't cause code for the the
ClassDesc, and thus the class itself, to be linked.  ForceLink objects are
created in linkage.h files for each library.  The code containing the main
routine for an executable can include these linkage files to force code for
that library's classes to be linked. */
template  &>
class ForceLink: public ForceLinkBase {
  public:
    ForceLink() {};
    virtual ~ForceLink() {};
    DescribedClass *create(A a) { return new T(a); }
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/class/classtest.cc0000644001335200001440000001115107452522326017773 0ustar  cljanssusers//
// classtest.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

// a simple program to test the class stuff

#include 

#include 
#include 

using namespace std;
using namespace sc;

#undef SIMPLE_TEST

class A: virtual public DescribedClass {
  private:
    int i;
  public:
    A():i(1) {};
    ~A() { cout << "A dtor\n"; };
};

static ClassDesc A_cd(typeid(A),"A",1,"virtual public DescribedClass");

#ifndef SIMPLE_TEST

class B: public A {
  private:
    int ib;
  public:
    B():ib(2) {};
    ~B() { cout << "B dtor\n"; };
};

static ClassDesc B_cd(typeid(B),"B",1,"public A");

class C: virtual public DescribedClass {
  private:
    int i;
  public:
    C():i(3) {};
    ~C() { cout << "C dtor\n"; };
};

static ClassDesc C_cd(typeid(C),"C",1,"virtual public DescribedClass");

class D: public B, public C {
  private:
    int id;
    A* atst;
  public:
    D():id(4),atst(new A) {};
    ~D() { delete atst; cout << "D dtor\n"; };
};

static ClassDesc D_cd(typeid(D),"D",1,"public B, public C",create);

#endif /* ! SIMPLE_TEST */

main()
{
  ClassDesc::list_all_classes();

  cout << indent << "using 0" << endl;
  const Ref descl2(0);
  Ref aaa;
  cout << "getting aaaa" << endl;
  A* aaaa = 0; //aaa.pointer();
  cout << "using aaaa" << endl;
  const Ref descl((aaaa==(A*)0)?(DescribedClass*)0:aaaa);
  cout << "using aaa.pointer()" << endl;
  const Ref descl3((aaa.pointer()==(A*)0)?(DescribedClass*)0:aaa.pointer());

  A a;
  cout << "A name:" << a.class_name() << '\n';

  D* dtst = dynamic_cast(ClassDesc::name_to_class_desc("D")->create());
  delete dtst;

  // check the compiler's handling of virtual inheritance
  D* dt = new D;
  C* ct = dt;
  B* bt = dt;
  cout << "virtual inheritance test:" << endl;
  dt->reference();
  cout << "The following three numbers should be equal:" << endl;
  cout << ' ' << dt->nreference()
       << ' ' << ct->nreference()
       << ' ' << bt->nreference() << endl;
  ct->reference();
  cout << "The following three numbers should be equal:" << endl;
  cout << ' ' << dt->nreference()
       << ' ' << ct->nreference()
       << ' ' << bt->nreference() << endl;
  bt->reference();
  cout << "The following three numbers should be equal:" << endl;
  cout << ' ' << dt->nreference()
       << ' ' << ct->nreference()
       << ' ' << bt->nreference() << endl;
  cout << "done with virtual inheritance test:" << endl;
  dt->dereference();
  if (dt->nreference() == 0) delete dt;
  ct->dereference();
  if (ct->nreference() == 0) delete ct;
  bt->dereference();
  if (bt->nreference() == 0) delete bt;

#ifndef SIMPLE_TEST
  D d;
  cout << "D name:" << d.class_name() << '\n';

  cout << "&d = " << (void*) &d << '\n';
  cout << "dynamic_cast(&d) = " << (void*) dynamic_cast(&d) << '\n';
  cout << "dynamic_cast(&d) = " << (void*) dynamic_cast(&d) << '\n';
  cout << "dynamic_cast(&d) = " << (void*) dynamic_cast(&d) << '\n';
  cout << "dynamic_cast(&d) = " << (void*) dynamic_cast(&d) << '\n';
  cout << "dynamic_cast(&d) = "
       << (void*) dynamic_cast(&d) << '\n';

  Ref dref(new D);
  Ref aref(dref);

  cout << "aref.pointer() is " << aref.pointer() << '\n';
  cout << "dref.pointer() is " << dref.pointer() << '\n';
  cout << "aref == dref gives " << (aref == dref) << '\n';

  dref << aref;

  cout << "aref.pointer() is " << aref.pointer() << '\n';
  cout << "dref.pointer() is " << dref.pointer() << '\n';
  cout << "aref == dref gives " << (aref == dref) << '\n';
#endif /* ! SIMPLE_TEST */

}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/class/proxy.h0000644001335200001440000000230407452522326017011 0ustar  cljanssusers//
// proxy.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_class_proxy_h
#define _util_class_proxy_h

#include 

namespace sc {
    
class DescribedClassProxy: public DescribedClass {
  public:
    virtual Ref object() = 0;
};

}

#endif
mpqc-2.3.1/src/lib/util/class/scexception.cc0000644001335200001440000002746010245263022020311 0ustar  cljanssusers//
// scexception.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Joseph Kenny 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 

#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

////////////////////////////////////////////////////////////////////////
// SCException

SCException::SCException(const char *description,
                         const char *file,
                         int line,
                         const ClassDesc *class_desc,
                         const char *exception_type) throw():
  description_(description),
  file_(file),
  line_(line),
  class_desc_(class_desc),
  exception_type_(exception_type)
{
  try {
      elaboration_ = new ostringstream;
      if (exception_type_) {
          elaborate() << "exception:   " << exception_type_
                      << std::endl;
        }
      if (description_) {
          elaborate() << "description: " << description
                      << std::endl;
        }
      if (file_) {
          elaborate() << "location:    " << file << ":" << line
                      << std::endl;
        }
      if (class_desc_) {
          elaborate() << "class:       " << class_desc_->name()
                      << std::endl;
        }
    }
  catch (...) {
      // info in the elaboration is incomplete, so delete it
      // and at least the basic description will be available
      delete elaboration_;
      elaboration_ = 0;
    }
}

SCException::SCException(const SCException& ref) throw(): 
  description_(ref.description_),
  file_(ref.file_),
  line_(ref.line_),
  class_desc_(ref.class_desc_)
{
  elaboration_ = 0;
  if (ref.elaboration_) {
      try {
          elaboration_ = new ostringstream;
          elaborate() << ref.elaboration_->str();
        }
      catch (...) {
          delete elaboration_;
          elaboration_ = 0;
        }
    }
}

SCException::~SCException() throw()
{
  try{ ExEnv::out0().flush(); ExEnv::err0().flush(); }
  catch(...) {}
  delete elaboration_;
}

const char* 
SCException::what() const throw()
{
  if (elaboration_) {
      return elaboration_->str().c_str();
    }
  return description_;
}

std::ostream &
SCException::elaborate()
{
  if (!elaboration_) {
      throw std::runtime_error("SCException::elaborate(): cannot elaborate");
    }
  return *elaboration_;
}

////////////////////////////////////////////////////////////////////////
// InputError

InputError::InputError(
    const char *description,
    const char *file,
    int line,
    const char *keyword,
    const char *value,
    const ClassDesc *class_desc,
    const char *exception_type) throw():
  SCException(description, file, line, class_desc, exception_type),
  keyword_(keyword)
{
  try {
      if (value) {
          value_ = new char[strlen(value)+1];
          if (value_) strcpy(value_, value);
        }
      else {
          value_ = 0;
        }
    }
  catch (...) {
    value_ = 0;
    }

  try {
      if (keyword_)
          elaborate() << "keyword:     " << keyword_ << std::endl;
      if (value_)
          elaborate() << "value:       " << value_ << std::endl;
    }
  catch (...) {
    }
}
  
InputError::InputError(const InputError& ref) throw():
  SCException(ref),
  keyword_(ref.keyword_)
{
}

InputError::~InputError() throw()
{
  delete[] value_;
}

////////////////////////////////////////////////////////////////////////
// ProgrammingError

ProgrammingError::ProgrammingError(
    const char *description,
    const char *file,
    int line,
    const ClassDesc *class_desc,
    const char *exception_type) throw():
  SCException(description, file, line, class_desc, exception_type)
{
}
  
ProgrammingError::ProgrammingError(const ProgrammingError& ref) throw():
  SCException(ref)
{
}

ProgrammingError::~ProgrammingError() throw()
{
}

////////////////////////////////////////////////////////////////////////
// FeatureNotImplemented

FeatureNotImplemented::FeatureNotImplemented(
    const char *description,
    const char *file,
    int line,
    const ClassDesc *class_desc,
    const char *exception_type) throw():
  ProgrammingError(description, file, line, class_desc, exception_type)
{
}
  
FeatureNotImplemented::FeatureNotImplemented(const FeatureNotImplemented& ref)
    throw():
  ProgrammingError(ref)
{
}

FeatureNotImplemented::~FeatureNotImplemented() throw()
{
}

////////////////////////////////////////////////////////////////////////
// SystemException

SystemException::SystemException(
    const char *description,
    const char *file,
    int line,
    const ClassDesc *class_desc,
    const char *exception_type) throw():
  SCException(description, file, line, class_desc, exception_type)
{
}
  
SystemException::SystemException(const SystemException& ref) throw():
  SCException(ref)
{
}

SystemException::~SystemException() throw()
{
}

////////////////////////////////////////////////////////////////////////
// Memory Allocation Failure

MemAllocFailed::MemAllocFailed(const char *description,
                               const char *file,
                               int line,
                               size_t nbyte,
                               const ClassDesc *class_desc,
                               const char *exception_type) throw():
  SystemException(description, file, line, class_desc, exception_type),
  nbyte_(nbyte)
{ 
  try {
      if (nbyte_) {
          elaborate() << "nbyte:       "
                      << nbyte
                      << std::endl;
        }
    }
  catch(...) {
    }
}

MemAllocFailed::MemAllocFailed(const MemAllocFailed& ref) throw():
  SystemException(ref), nbyte_(ref.nbyte_)
{ 
}

MemAllocFailed::~MemAllocFailed() throw()
{
}

////////////////////////////////////////////////////////////////////////
// File Operation Failure

FileOperationFailed::FileOperationFailed(const char *description,
                                         const char *file,
                                         int line,
                                         const char *filename,
                                         FileOperation op,
                                         const ClassDesc *class_desc,
                                         const char *exception_type) throw():
  SystemException(description, file, line, class_desc, exception_type),
  filename_(filename),
  operation_(op)
{ 
  try {
      if (filename_) {
          elaborate() << "file name:   "
                      << filename_
                      << std::endl;
        }
      elaborate() << "file op:     ";
      switch (operation_) {
        case Unknown:
            elaborate() << "Unknown";
            break;
        case OpenR:
            elaborate() << "OpenR";
            break;
        case OpenW:
            elaborate() << "OpenW";
            break;
        case OpenRW:
            elaborate() << "OpenRW";
            break;
        case Close:
            elaborate() << "Close";
            break;
        case Read:
            elaborate() << "Read";
            break;
        case Write:
            elaborate() << "Write";
            break;
        case Corrupt:
            elaborate() << "Corrupt";
            break;
        case Other:
            elaborate() << "Other";
            break;
        default:
            elaborate() << "Invalid";
        }
      elaborate() << std::endl;
    }
  catch(...) {
    }
}

FileOperationFailed::FileOperationFailed(const FileOperationFailed& ref) throw():
  SystemException(ref), filename_(ref.filename_), operation_(ref.operation_)
{ 
}

FileOperationFailed::~FileOperationFailed() throw()
{
}

////////////////////////////////////////////////////////////////////////
// Syscall Failure

SyscallFailed::SyscallFailed(const char *description,
                             const char *file,
                             int line,
                             const char *syscall,
                             int err,
                             const ClassDesc *class_desc,
                             const char *exception_type) throw():
  SystemException(description, file, line, class_desc, exception_type),
  syscall_(syscall),
  err_(err)
{ 
  try {
      if (err_ == 0) {
          err_ = errno;
        }
      if (syscall_) {
          elaborate() << "system call: "
                      << syscall_
                      << std::endl;
        }
      elaborate() << "error:       "
                  << strerror(err_)
                  << " (" << err_ << ")"
                  << std::endl;
    }
  catch(...) {
    }
}

SyscallFailed::SyscallFailed(const SyscallFailed& ref) throw():
  SystemException(ref), syscall_(ref.syscall_), err_(ref.err_)
{ 
}

SyscallFailed::~SyscallFailed() throw()
{
}

////////////////////////////////////////////////////////////////////////
// AlgorithmException

AlgorithmException::AlgorithmException(
    const char *description,
    const char *file,
    int line,
    const ClassDesc *class_desc,
    const char *exception_type) throw():
  SCException(description, file, line, class_desc, exception_type)
{
}
  
AlgorithmException::AlgorithmException(const AlgorithmException& ref) throw():
  SCException(ref)
{
}

AlgorithmException::~AlgorithmException() throw()
{
}

////////////////////////////////////////////////////////////////////////
// MaxIterExceeded

MaxIterExceeded::MaxIterExceeded(const char *description,
                                 const char *file,
                                 int line,
                                 int maxiter,
                                 const ClassDesc *class_desc,
                                 const char *exception_type) throw():
  AlgorithmException(description, file, line, class_desc, exception_type),
  max_iter_(maxiter)
{ 
  try {
      elaborate() << "max_iter:    "
                  << maxiter
                  << std::endl;
    }
  catch(...) {
    }
}

MaxIterExceeded::MaxIterExceeded(const MaxIterExceeded& ref) throw():
  AlgorithmException(ref), max_iter_(ref.max_iter_)
{ 
}

MaxIterExceeded::~MaxIterExceeded() throw()
{
}

//////////////////////////////////////////////////////////////////////
// ToleranceExceeded

ToleranceExceeded::ToleranceExceeded(const char *description,
                                     const char *file,
                                     int line,
                                     double tol,
                                     double val,
                                     const ClassDesc *class_desc,
                                     const char *exception_type) throw():
  AlgorithmException(description, file, line, class_desc, exception_type),
  tolerance_(tol), value_(val)
{
  try {
      elaborate() << "value:       " << value_
                  << std::endl
                  << "tolerance:   " << tolerance_
                  << std::endl;
    }
  catch(...) {
    }
}

ToleranceExceeded::ToleranceExceeded(const ToleranceExceeded& ref) throw():
  AlgorithmException(ref),
  tolerance_(ref.tolerance_), value_(ref.value_)
{
}

ToleranceExceeded::~ToleranceExceeded() throw()
{
}
mpqc-2.3.1/src/lib/util/class/scexception.h0000644001335200001440000002534310245263022020151 0ustar  cljanssusers//
// scexception.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Joseph Kenny 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma interface
#endif

#ifndef _util_misc_scexception_h
#define _util_misc_scexception_h

#ifndef _util_class_class_h
#include 
#endif

#include 
#include 
#include 
#include 

namespace sc {

/** This is a std::exception specialization that records information
    about where an exception took place.
 */
class SCException: public std::exception {
    const char *description_;
    const char *file_;
    int line_;
    const ClassDesc* class_desc_;
    const char *exception_type_;
    std::ostringstream *elaboration_;

  public:
    SCException(const char *description = 0,
                const char *file = 0,
                int line = 0,
                const ClassDesc *class_desc = 0,
                const char *exception_type = "SCException") throw();
    SCException(const SCException&) throw();
    ~SCException() throw();

    /** Reimplementation of std::exception::what().  The returned
        std::string is only valid for the lifetime of this object. */
    const char* what() const throw();

    const char *description() const throw() { return description_; }
    const char *file() const throw() { return file_; }
    int line() const throw() { return line_; }
    const ClassDesc *class_desc() const throw() { return class_desc_; }
    const char *exception_type() const throw() { return exception_type_; }

    /** Returns a stream where addition information about the exception can
        be written.  This will throw if a valid stream cannot be returned
        (possibly due to low memory). */
    std::ostream &elaborate();
};

// ///////////////////////////////////////////////////////////////////////
// Programming Error Exceptions

/** This is thrown when a situations arises that should be impossible.
 */
class ProgrammingError: public SCException {

  public:
    ProgrammingError(const char *description = 0,
                     const char *file = 0,
                     int line = 0,
                     const ClassDesc *class_desc = 0,
                     const char *exception_type = "ProgrammingError") throw();
    ProgrammingError(const ProgrammingError&) throw();
    ~ProgrammingError() throw();
};

/** This is thrown when an attempt is made to use a feature that
    is not yet implemented.
 */
class FeatureNotImplemented: public ProgrammingError {

  public:
    FeatureNotImplemented(const char *description = 0,
                          const char *file = 0,
                          int line = 0,
                          const ClassDesc *class_desc = 0,
                          const char *exception_type = "FeatureNotImplemented")
        throw();
    FeatureNotImplemented(const FeatureNotImplemented&) throw();
    ~FeatureNotImplemented() throw();
};

// ///////////////////////////////////////////////////////////////////////
// Input Error Exceptions

/** This is thrown when invalid input is provided.  Note that sometimes
    input can be internally generated, so what logically would be a
    ProgrammingError could result in an InputError being thrown.
 */
class InputError: public SCException {
    const char *keyword_;
    char *value_;

  public:
    InputError(const char *description = 0,
               const char *file = 0,
               int line = 0,
               const char *keyword = 0,
               const char *value = 0,
               const ClassDesc *class_desc = 0,
               const char *exception_type = "InputError") throw();
    InputError(const InputError&) throw();
    ~InputError() throw();
    const char *keyword() const throw() { return keyword_; }
    const char *value() const throw() { return value_; }
};

// ///////////////////////////////////////////////////////////////////////
// System Exceptions

/** This is thrown when a system problem occurs.
 */
class SystemException: public SCException {

  public:
    SystemException(const char *description = 0,
                    const char *file = 0,
                    int line = 0,
                    const ClassDesc *class_desc = 0,
                    const char *exception_type = "SystemException") throw();
    SystemException(const SystemException&) throw();
    ~SystemException() throw();
};

/** This is thrown when a memory allocation fails.
 */
class MemAllocFailed: public SystemException {
    size_t nbyte_;

  public:
    MemAllocFailed(const char *description = 0,
                   const char *file = 0,
                   int line = 0,
                   size_t nbyte = 0,
                   const ClassDesc *class_desc = 0,
                   const char *exception_type = "MemAllocFailed") throw();
    MemAllocFailed(const MemAllocFailed&) throw();
    ~MemAllocFailed() throw();

    /// Returns the number of bytes used in the failed allocation attempt.
    size_t nbyte() const throw() { return nbyte_; }
};

/** This is thrown when an operation on a file fails.
 */
class FileOperationFailed: public SystemException {
  public:
    enum FileOperation { Unknown, OpenR, OpenW, OpenRW,
                         Close, Read, Write, Corrupt, Other };

  private:
    const char *filename_;
    FileOperation operation_;

  public:
    FileOperationFailed(const char *description = 0,
                   const char *source_file = 0,
                   int line = 0,
                   const char *filename = 0,
                   FileOperation operation = Unknown,
                   const ClassDesc *class_desc = 0,
                   const char *exception_type = "FileOperationFailed") throw();
    FileOperationFailed(const FileOperationFailed&) throw();
    ~FileOperationFailed() throw();

    /** Returns the file name of the file that caused the error, if known.
        Otherwise 0 is returned. */
    const char * filename() const throw() { return filename_; }
    FileOperation operation() const throw() { return operation_; }
};

/** This is thrown when an system call fails with an errno.
 */
class SyscallFailed: public SystemException {
    const char *syscall_;
    int err_;

  public:
    SyscallFailed(const char *description = 0,
                  const char *source_file = 0,
                  int line = 0,
                  const char *syscall = 0,
                  int err = 0, 
                  const ClassDesc *class_desc = 0,
                  const char *exception_type = "SyscallFailed") throw();
    SyscallFailed(const SyscallFailed&) throw();
    ~SyscallFailed() throw();

    /** Returns the file name of the file that caused the error, if known.
        Otherwise 0 is returned. */
    const char * syscall() const throw() { return syscall_; }
    int err() const throw() { return err_; }
};

// ///////////////////////////////////////////////////////////////////////
// Algorithm Exceptions

/** This exception is thrown whenever a problem with an algorithm is
    encountered.
*/
class AlgorithmException: public SCException {

  public:
    AlgorithmException(const char *description = 0,
                       const char *file = 0,
                       int line = 0,
                       const ClassDesc *class_desc = 0,
                       const char *exception_type = "AlgorithmException")
        throw();
    AlgorithmException(const AlgorithmException&) throw();
    ~AlgorithmException() throw();
};

/** This is thrown when an iterative algorithm attempts to use more
    iterations than allowed.
 */
class MaxIterExceeded: public AlgorithmException {
    int max_iter_;

  public:
    MaxIterExceeded(const char *description = 0,
                    const char *file = 0,
                    int line = 0,
                    int maxiter = 0,
                    const ClassDesc *class_desc = 0,
                    const char *exception_type = "MaxIterExceeded") throw();
    MaxIterExceeded(const MaxIterExceeded&) throw();
    ~MaxIterExceeded() throw();

    int max_iter() const throw() { return max_iter_; }
};

/** This is thrown when when some tolerance is exceeded.
 */
class ToleranceExceeded: public AlgorithmException {
    double tolerance_;
    double value_;

public:
    ToleranceExceeded(const char *description = 0,
                      const char *file = 0,
                      int line = 0,
                      double tol=0,
                      double val=0,
                      const ClassDesc *class_desc = 0,
                      const char *exception_type = "ToleranceExceeded") throw();
    ToleranceExceeded(const ToleranceExceeded&) throw();
    ~ToleranceExceeded() throw();
    double tolerance() throw() { return tolerance_; }
    double value() throw() { return value_; }
};

// ///////////////////////////////////////////////////////////////////////
// Limit Exceeded Exceptions

/** This is thrown when a limit is exceeded.  It is more general than
    ToleranceExceeded.  For problems that are numerical in nature and use
    double types, then ToleranceExceeded should be used instead.
*/
template 
class LimitExceeded: public SCException {
    T limit_;
    T value_;

public:
    LimitExceeded(const char *description,
                  const char *file,
                  int line,
                  T lim,
                  T val,
                  const ClassDesc *class_desc = 0,
                  const char *exception_type = "LimitExceeded") throw():
      SCException(description, file, line, class_desc, exception_type),
      limit_(lim), value_(val)
        {
          try {
              elaborate() << "value:       " << value_
                          << std::endl
                          << "limit:       " << limit_
                          << std::endl;
            }
          catch(...) {
            }
        }
    LimitExceeded(const LimitExceeded&ref) throw():
      SCException(ref),
      limit_(ref.limit_), value_(ref.value_)
        {
        }
    ~LimitExceeded() throw() {}
    T tolerance() throw() { return limit_; }
    T value() throw() { return value_; }
};

}

#endif

mpqc-2.3.1/src/lib/util/class/scextest.cc0000644001335200001440000001535210245263022017624 0ustar  cljanssusers
#include 
#include 

using namespace sc;

class X: public DescribedClass {
  public:
    X() {};
    void x() {
      throw AlgorithmException("algorithm exception in X::x()",
                               __FILE__,
                               __LINE__,
                               this->class_desc());
    }
};

static ClassDesc X_cd(typeid(X),"X",1,"public DescribedClass");

class NestedException: public SCException {
  public:
    NestedException(
        const char *description = 0,
        const char *file = 0,
        int line = 0,
        const ClassDesc *class_desc = 0,
        const char *exception_type = "NestedException") throw():
      SCException(description, file, line, class_desc, exception_type)
        {
          try {
              if (description) throw NestedException();
              throw std::runtime_error("ctor");
            }
          catch (...) {}
        }
  
    NestedException(const NestedException& ref) throw():
      SCException(ref)
        {
          try {
              if (description()) throw NestedException();
              throw std::runtime_error("ctor");
            }
          catch (...) {}
        }

    ~NestedException() throw()
        {
          try {
              if (description()) throw NestedException();
              throw std::runtime_error("ctor");
            }
          catch (...) {}
        }
};

void
f()
{
  throw AlgorithmException("algorithm exception in f()",
                           __FILE__,
                           __LINE__
                           );
}

void
g()
{
  throw MaxIterExceeded("maxiter exception in g()",
                        __FILE__,
                        __LINE__,
                        10);
}

void
h()
{
  throw ToleranceExceeded("tolerance exception in g()",
                          __FILE__,
                          __LINE__,
                          1.0, 2.0);
}

void
i()
{
  throw SystemException("system exception in i()",
                           __FILE__,
                           __LINE__
                           );
}

void
j()
{
  throw MemAllocFailed("memalloc exception in j()",
                        __FILE__,
                        __LINE__,
                        100000);
}

void
k()
{
  throw ProgrammingError("programming error in k()",
                         __FILE__,
                         __LINE__);
}

void
l()
{
  throw InputError("input error in l()",
                   __FILE__,
                   __LINE__,
                   "the_keyword",
                   "the_value");
}

void
m()
{
  throw LimitExceeded("limit exceeded in m()",
                           __FILE__,
                           __LINE__,
                           10, 11);
}

void
n()
{
  throw FileOperationFailed("file op failed in n()",
                            __FILE__,
                            __LINE__,
                            "outfile",
                            FileOperationFailed::OpenRW);
}

void
o()
{
  throw SyscallFailed("syscall failed in o()",
                      __FILE__,
                      __LINE__,
                      "xyz",
                      10);
}

void
p()
{
  throw FeatureNotImplemented("p() not implemented",
                              __FILE__,
                              __LINE__);
}

void
ex_on_stack()
{
  ProgrammingError ex("programming error in ex_on_stack()",
                      __FILE__, __LINE__);
  try {
      ex.elaborate() << "more info about the problem" << std::endl;
      throw std::runtime_error("whoops");
    }
  catch (...) {}
  throw ex;
}

void
nested()
{
  throw NestedException("nested exception test",
                        __FILE__, __LINE__);
}

main()
{
  try {
      f();
      std::cout << "ERROR: f() ran OK" << std::endl;
    }
  catch (SCException &e) {
      std::cout << "EXPECTED: got an f() exception" << std::endl;
      std::cout << e.what() << std::endl;
    }

  try {
      g();
      std::cout << "ERROR: g() ran OK" << std::endl;
    }
  catch (SCException &e) {
      std::cout << "EXPECTED: got an g() exception" << std::endl;
      std::cout << e.what() << std::endl;
    }

  try {
      h();
      std::cout << "ERROR: h() ran OK" << std::endl;
    }
  catch (SCException &e) {
      std::cout << "EXPECTED: got an h() exception" << std::endl;
      std::cout << e.what() << std::endl;
    }

  try {
      i();
      std::cout << "ERROR: i() ran OK" << std::endl;
    }
  catch (SCException &e) {
      std::cout << "EXPECTED: got an i() exception" << std::endl;
      std::cout << e.what() << std::endl;
    }

  try {
      j();
      std::cout << "ERROR: j() ran OK" << std::endl;
    }
  catch (SCException &e) {
      std::cout << "EXPECTED: got an j() exception" << std::endl;
      std::cout << e.what() << std::endl;
    }

  try {
      k();
      std::cout << "ERROR: k() ran OK" << std::endl;
    }
  catch (SCException &e) {
      std::cout << "EXPECTED: got an k() exception" << std::endl;
      std::cout << e.what() << std::endl;
    }

  try {
      l();
      std::cout << "ERROR: l() ran OK" << std::endl;
    }
  catch (SCException &e) {
      std::cout << "EXPECTED: got an l() exception" << std::endl;
      std::cout << e.what() << std::endl;
    }

  try {
      m();
      std::cout << "ERROR: m() ran OK" << std::endl;
    }
  catch (SCException &e) {
      std::cout << "EXPECTED: got an m() exception" << std::endl;
      std::cout << e.what() << std::endl;
    }

  try {
      n();
      std::cout << "ERROR: n() ran OK" << std::endl;
    }
  catch (SCException &e) {
      std::cout << "EXPECTED: got an n() exception" << std::endl;
      std::cout << e.what() << std::endl;
    }

  try {
      o();
      std::cout << "ERROR: o() ran OK" << std::endl;
    }
  catch (SCException &e) {
      std::cout << "EXPECTED: got an o() exception" << std::endl;
      std::cout << e.what() << std::endl;
    }

  try {
      p();
      std::cout << "ERROR: p() ran OK" << std::endl;
    }
  catch (SCException &e) {
      std::cout << "EXPECTED: got an p() exception" << std::endl;
      std::cout << e.what() << std::endl;
    }

  try {
      X x;
      x.x();
      std::cout << "x.x() ran OK" << std::endl;
    }
  catch (SCException &e) {
      std::cout << "EXPECTED: got an x.x() exception" << std::endl;
      std::cout << e.what() << std::endl;
    }

  try {
      ex_on_stack();
      std::cout << "ERROR: ex_on_stack() ran OK" << std::endl;
    }
  catch (SCException &e) {
      std::cout << "EXPECTED: got an ex_on_stack() exception" << std::endl;
      std::cout << e.what() << std::endl;
    }

  try {
      nested();
      std::cout << "ERROR: nested() ran OK" << std::endl;
    }
  catch (SCException &e) {
      std::cout << "EXPECTED: got an nested() exception" << std::endl;
      std::cout << e.what() << std::endl;
    }

  return 0;
}

mpqc-2.3.1/src/lib/util/Makefile0000644001335200001440000000034007333615144016007 0ustar  cljanssusersTOPDIR=../../..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif

include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile

SUBDIRS = options ref container class state misc keyval group render

include $(SRCDIR)/$(TOPDIR)/lib/GlobalSubDirs

mpqc-2.3.1/src/lib/util/container/0000755001335200001440000000000010410320742016317 5ustar  cljanssusersmpqc-2.3.1/src/lib/util/container/Makefile0000644001335200001440000000353710261067773020007 0ustar  cljanssusers#
# Makefile
#
# Copyright (C) 1996 Limit Point Systems, Inc.
#
# Author: Curtis Janssen 
# Maintainer: LPS
#
# This file is part of the SC Toolkit.
#
# The SC Toolkit is free software; you can redistribute it and/or modify
# it under the terms of the GNU Library General Public License as published by
# the Free Software Foundation; either version 2, or (at your option)
# any later version.
#
# The SC Toolkit is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
# GNU Library General Public License for more details.
#
# You should have received a copy of the GNU Library General Public License
# along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
# the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
#
# The U.S. Government is granted a limited license as per AL 91-7.
#

TOPDIR=../../../..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif

include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile

CXXSRC = avl.cc bitarray.cc carray.cc

TESTCXX = avltest.cc

TESTPROGS = avltest

LIBOBJ = $(CXXSRC:%.cc=%.$(OBJSUF))

INC = eavlmmap.h avlmap.h avlset.h compare.h bitarray.h

DEPENDINCLUDE = $(INC)

DISTFILES = Makefile $(INC) LIBS.h $(REALCXXSRC) $(TESTCXX)

BIN_OR_LIB = LIB
TARGET_TO_MAKE = libSCcontainer

default:: $(DEPENDINCLUDE)

interface:: $(DEPENDINCLUDE)

avltest: avltest.$(OBJSUF) libSCmisc.$(LIBSUF) libSCkeyval.$(LIBSUF) libSCstate.$(LIBSUF) libSCclass.$(LIBSUF) libSCref.$(LIBSUF) libSCcontainer.$(LIBSUF)
	$(LTLINK) $(CXX) $(LDFLAGS) -o avltest $^ $(SYSLIBS) $(LTLINKBINOPTS)

include $(SRCDIR)/$(TOPDIR)/lib/GlobalRules

miscclean::
	-rm -f foo.h

$(TESTCXX:%.cc=%.d) $(LIBOBJ:.$(OBJSUF)=.d): $(DEPENDINCLUDE)
ifneq ($(DODEPEND),no)
include $(TESTCXX:%.cc=%.d) $(LIBOBJ:.$(OBJSUF)=.d)
endif
mpqc-2.3.1/src/lib/util/container/LIBS.h0000644001335200001440000000006107416757024017241 0ustar  cljanssuserslibSCcontainer.LIBSUF
#include 
mpqc-2.3.1/src/lib/util/container/avlmap.h0000644001335200001440000000750307452522326017773 0ustar  cljanssusers//
// avlmap.h --- definition for avl map class
//
// Copyright (C) 1998 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_container_avlmap_h
#define _util_container_avlmap_h

#include 

namespace sc {
    
template 
class AVLMapNode {
  public:
    T data;
    EAVLMMapNode > node;
  public:
    AVLMapNode(const K& k, const T& d): data(d), node(k) {};
};

template 
class AVLMap {
  public:
    EAVLMMap > map_;
  public:
    class iterator {
      private:
        const EAVLMMap > *map_;
        AVLMapNode *node;
      public:
        iterator(): map_(0), node(0) {}
        iterator(const EAVLMMap > *m,
                 AVLMapNode *n)
          :map_(m), node(n) {}
        iterator(const eavl_typename AVLMap::iterator &i) { map_=i.map_; node=i.node; }
        void operator++() { map_->next(node); }
        void operator++(int) { operator++(); }
        int operator == (const eavl_typename AVLMap::iterator &i) const
            { return map_ == i.map_ && node == i.node; }
        int operator != (const eavl_typename AVLMap::iterator &i) const
            { return !operator == (i); }
        void operator = (const eavl_typename AVLMap::iterator &i)
            { map_ = i.map_; node = i.node; }
        const K &key() const { return node->node.key; }
        T &data() { return node->data; }
    };
  public:
    AVLMap(): map_(&AVLMapNode::node) {};
    void clear() { map_.clear(); }
    void insert(const K& key, const T& data);
    void remove(const K& key);
    int contains(const K& k) const { return map_.find(k) != 0; }
    iterator find(const K&) const;
    T &operator[](const K &k);

    int height() { return map_.height(); }
    void check() { map_.check(); }

    int length() const { return map_.length(); }

    iterator begin() const { return iterator(&map_,map_.start()); }
    iterator end() const { return iterator(&map_,0); }

    void print() { map_.print(); }
};

template 
inline void
AVLMap::insert(const K& key, const T& data)
{
  AVLMapNode *node = map_.find(key);
  if (node) node->data = data;
  else map_.insert(new AVLMapNode(key,data));
}

template 
inline void
AVLMap::remove(const K& key)
{
  AVLMapNode *node = map_.find(key);
  if (node) {
      map_.remove(node);
      delete node;
    }
}

template 
inline typename AVLMap::iterator
AVLMap::find(const K& k) const
{
  return iterator(&map_,map_.find(k));
}

template 
inline T&
AVLMap::operator [](const K& k)
{
  AVLMapNode *node = map_.find(k);
  if (node) return node->data;
  insert(k,T());
  node = map_.find(k);
  return node->data;
}

}

#endif

// /////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/container/avl.cc0000644001335200001440000000272607333615144017434 0ustar  cljanssusers//
// avl.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef HAVE_CONFIG_H
#include 
#endif
#include 

#ifdef EXPLICIT_TEMPLATE_INSTANTIATION
#define INST_COMP(T) \
  template int compare(const T &, const T &)

INST_COMP(int);
INST_COMP(long);
INST_COMP(double);
INST_COMP(char);
INST_COMP(unsigned char);

template class EAVLMMapNode >;
template class EAVLMMap >;
template class AVLMapNode;
template class AVLMap;
template class AVLSet;

#endif
mpqc-2.3.1/src/lib/util/container/avlset.h0000644001335200001440000000701210044013732017767 0ustar  cljanssusers//
// avlset.h --- definition for avl set class
//
// Copyright (C) 1998 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_container_avlset_h
#define _util_container_avlset_h

#include 

namespace sc {

template 
class AVLSet {
  private:
    AVLMap map_;
  public:
    class iterator {
      private:
        const EAVLMMap > *map_;
        const AVLMapNode *node;
      public:
        iterator(): map_(0), node(0) {}
        iterator(const EAVLMMap > *m,
                 const AVLMapNode *n)
          :map_(m), node(n) {}
        iterator(const eavl_typename AVLSet::iterator &i):map_(i.map_),node(i.node) {}
        void operator++() { map_->next(node); }
        void operator++(int) { operator++(); }
        int operator == (const eavl_typename AVLSet::iterator &i) const
            { return map_ == i.map_ && node == i.node; }
        int operator != (const eavl_typename AVLSet::iterator &i) const
            { return !(map_ == i.map_ && node == i.node); }
        void operator = (const eavl_typename AVLSet::iterator &i)
            { map_ = i.map_; node = i.node; }
        const K &key() const { return node->node.key; }
        const K &operator *() const { return node->node.key; }
        //const K *operator ->() const { return &node->node.key; }
    };
  public:
    AVLSet() {};
    void clear() { map_.clear(); }
    void insert(const K& key) { map_.insert(key,0); }
    void remove(const K& key) { map_.remove(key); }
    int contains(const K& key) const { return map_.contains(key); }
    iterator find(const K& k) const;

    int height() { return map_.height(); }
    void check() { map_.check(); }

    int length() const { return map_.length(); }

    iterator begin() const { return iterator(&map_.map_,map_.map_.start()); }
    iterator end() const { return iterator(&map_.map_,0); }

    void operator -= (const AVLSet &s);
    void operator |= (const AVLSet &s);

    void print() { map_.print(); }
};

template 
void
AVLSet::operator -= (const AVLSet &s)
{
  for (typename AVLSet::iterator i=s.begin(); i!=s.end(); i++) {
      remove(*i);
    }
}

template 
void
AVLSet::operator |= (const AVLSet &s)
{
  for (typename AVLSet::iterator i=s.begin(); i!=s.end(); i++) {
      insert(*i);
    }
}

template 
inline typename AVLSet::iterator
AVLSet::find(const K& k) const
{
  return iterator(&map_.map_,map_.map_.find(k));
}

}

#endif

// ///////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/container/avltest.cc0000644001335200001440000003232307452522326020331 0ustar  cljanssusers//
// avltest.h --- test program for avl maps and sets
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 

#ifdef HAVE_CONFIG_H
#include 
#endif
#include 
#include 
#include 

using namespace std;
using sc::AVLMap;
using sc::AVLSet;
using sc::EAVLMMap;
using sc::EAVLMMapNode;
using sc::compare;

class Data {
  public:
    EAVLMMapNode map1;
    EAVLMMapNode map2;
  public:
    Data(int k1, int k2 = 0): map1(k1), map2(k2) {};
    void print(int indent = 0);
    void change1(int val) { map1.key = val; }
};

void
Data::print(int indent)
{
  for (int i=0; i& map, Data** data, int n)
{
  for (int i=0; iprint();
      cout << endl;
#endif
      map.remove(data[i]);
      Nr++;
#if 0
      map.print2();
#endif
      map.check();
      map.clear_without_delete();
    }
}

void
rantest(EAVLMMap&map1, Data** data, int n)
{
  int i;
  for (i=0; ichange1(random());
      map1.insert(d);
      Ni++;
    }
  map1.check();
  for (i=0; i map1(&Data::map1);
  Data* data[maxkey][maxkey];
  Data* currentdata[maxkey];
  for (i=0; i emap(&Data::map1);
  for (i=0; i::iterator im=emap.begin(); im!=emap.end(); im++) {
      cout << " " << im.key() << " " << im->map2.key << endl;
    }

  cout << "map:" << endl;
  AVLMap icmap;
  for (i=0; i::iterator ic=icmap.begin(); ic!=icmap.end(); ic++) {
      cout << " " << ic.key() << " " << ic.data() << endl;
    }

  cout << "set:" << endl;
  AVLSet iset;
  for (i=0; i<10; i++) {
      iset.insert(i);
    }
  if (iset.length() != 10) abort();
  iset.remove(100);
  if (iset.length() != 10) abort();
  if (!iset.contains(3)) abort();
  iset.remove(3);
  if (iset.contains(3)) abort();
  if (iset.length() != 9) abort();
  for (i=0; i<10; i++) iset.remove(i);
  if (iset.length() != 0) abort();
  if (iset.contains(3)) abort();
  if (iset.length() != 0) abort();
  iset.clear();
  for (i=0; i::iterator is=iset.begin(); is!=iset.end(); is++) {
      cout << " " << is.key() << endl;
    }

#if TEST1
  cout << "=================================================" << endl;
  max = 1;
  for (i=0; i
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

/* bitarray.h -- definition of the BitArray Class
 *
 *      THIS SOFTWARE FITS THE DESCRIPTION IN THE U.S. COPYRIGHT ACT OF A
 *      "UNITED STATES GOVERNMENT WORK".  IT WAS WRITTEN AS A PART OF THE
 *      AUTHOR'S OFFICIAL DUTIES AS A GOVERNMENT EMPLOYEE.  THIS MEANS IT
 *      CANNOT BE COPYRIGHTED.  THIS SOFTWARE IS FREELY AVAILABLE TO THE
 *      PUBLIC FOR USE WITHOUT A COPYRIGHT NOTICE, AND THERE ARE NO
 *      RESTRICTIONS ON ITS USE, NOW OR SUBSEQUENTLY.
 *
 *  Author:
 *      E. T. Seidl
 *      Bldg. 12A, Rm. 2033
 *      Computer Systems Laboratory
 *      Division of Computer Research and Technology
 *      National Institutes of Health
 *      Bethesda, Maryland 20892
 *      Internet: seidl@alw.nih.gov
 *      July, 1993
 */

#include 
#include 

using namespace std;

using sc::BitArrayLTri;

BitArrayLTri::BitArrayLTri(int i, int j)
  : a(0), n(0), nm(0), na(0)
{
  if (i!=j) {
    ExEnv::err0() << indent << "BitArrayLTri(int,int): i != j"
                 << endl;
    abort();
  }
  int sz = i*(i+1)/2;

  if(sz) {
    n = sz/8 + ((sz%8)?1:0);
    a = new unsigned char[n];
    memset(a,'\0',n);
    na=sz; nm=i;
  }
}

BitArrayLTri::~BitArrayLTri()
{
  if (a) delete[] a; a=0; n=0;
}

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
mpqc-2.3.1/src/lib/util/container/bitarray.h0000644001335200001440000000704207452522326020326 0ustar  cljanssusers//
// bitarray.h
//
// Modifications are
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

/* bitarray.h -- definition of the BitArray Class
 *
 *      THIS SOFTWARE FITS THE DESCRIPTION IN THE U.S. COPYRIGHT ACT OF A
 *      "UNITED STATES GOVERNMENT WORK".  IT WAS WRITTEN AS A PART OF THE
 *      AUTHOR'S OFFICIAL DUTIES AS A GOVERNMENT EMPLOYEE.  THIS MEANS IT
 *      CANNOT BE COPYRIGHTED.  THIS SOFTWARE IS FREELY AVAILABLE TO THE
 *      PUBLIC FOR USE WITHOUT A COPYRIGHT NOTICE, AND THERE ARE NO
 *      RESTRICTIONS ON ITS USE, NOW OR SUBSEQUENTLY.
 *
 *  Author:
 *      E. T. Seidl
 *      Bldg. 12A, Rm. 2033
 *      Computer Systems Laboratory
 *      Division of Computer Research and Technology
 *      National Institutes of Health
 *      Bethesda, Maryland 20892
 *      Internet: seidl@alw.nih.gov
 *      July, 1993
 */

#ifndef _util_container_bitarray_h
#define _util_container_bitarray_h

#include 
#include 

#include 

namespace sc {

//
// class BitArrayLTri is used as the lower triangle of a boolean matrix.
// rather than storing an int or a char, just use one bit for each, so
// instead of n(n+1)/2 bytes of storage you have n(n+1)/16 bytes.  A
// further savings of n bits could be obtained by setting the diagonal to
// always true or always false depending on the application, but this would
// probably be more expensive computationally than it's worth.
//

class BitArrayLTri {
  private:
    unsigned char *a;
    int n;
    int nm;
    int na;

    static int
    ij_offset(int i, int j)
        {
          return (i>j) ? (((i*(i+1)) >> 1) + j) : (((j*(j+1)) >> 1) + i);
        }

  public:
    BitArrayLTri(int =0, int =0);
    ~BitArrayLTri();

    void set(unsigned int i) { a[(i>>3)] |= (1 << (i&7)); }
    void set(unsigned int i, unsigned int j) { set(ij_offset(i,j)); }

    int is_set(unsigned int i, unsigned int j) const
      { int ij = ij_offset(i,j); return (a[(ij>>3)] & (1 << (ij&7))); }
    int is_set(unsigned int i) const
      { return (a[(i>>3)] & (1 << (i&7))); }

    int operator()(unsigned int i, unsigned int j) const
      { int ij = ij_offset(i,j); return (a[(ij>>3)] & (1 << (ij&7))); }
    int operator()(unsigned int i) const
      { return (a[(i>>3)] & (1 << (i&7))); }
    int operator[](unsigned int i) const
      { return (a[(i>>3)] & (1 << (i&7))); }

    int dim() const { return na; }
    int nrow() const { return nm; }
    int ncol() const { return nm; }

    int degree(unsigned int i) const {
      int nedge=0;
      for (int j=0; j < nm; j++) if ((*this)(i,j)) nedge++;
      return nedge;
    }
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
mpqc-2.3.1/src/lib/util/container/carray.cc0000644001335200001440000000135007333615145020124 0ustar  cljanssusers
#include 
#include 

#ifdef EXPLICIT_TEMPLATE_INSTANTIATION
template void delete_c_array2(int**);
template int** new_c_array2(int,int,int);
template int** new_zero_c_array2(int,int,int);
template void delete_c_array3(int***);
template int*** new_c_array3(int,int,int,int);
template int*** new_zero_c_array3(int,int,int,int);

template void delete_c_array2(double**);
template double** new_c_array2(int,int,double);
template double** new_zero_c_array2(int,int,double);
template void delete_c_array3(double***);
template double*** new_c_array3(int,int,int,double);
template double*** new_zero_c_array3(int,int,int,double);
#endif
mpqc-2.3.1/src/lib/util/container/carray.h0000644001335200001440000000327107452522326017772 0ustar  cljanssusers//
// carray.h --- C Style Arrays
//

#ifndef _util_container_carray_h
#define _util_container_carray_h

namespace sc {
    
template 
T **
new_c_array2(int l, int m, T)
{
  T *a = 0;
  T **b = 0;
  if (l*m) a = new T[l*m];
  if (l) b = new T*[l];
  for (int i=0; i
T **
new_zero_c_array2(int l, int m, T)
{
  T *a = 0;
  T **b = 0;
  if (l*m) a = new T[l*m];
  if (l) b = new T*[l];
  for (int i=0; i
void
delete_c_array2(T**b)
{
  if (b) delete[] b[0];
  delete[] b;
}

template 
T ***
new_c_array3(int l, int m, int n, T)
{
  T *a = 0;
  T **b = 0;
  T ***c = 0;
  if (l*m*n) a = new T[l*m*n];
  if (l*m) b = new T*[l*m];
  if (l) c = new T**[l];
  for (int i=0,ij=0; i
T ***
new_zero_c_array3(int l, int m, int n, T)
{
  T *a = 0;
  T **b = 0;
  T ***c = 0;
  if (l*m*n) a = new T[l*m*n];
  if (l*m) b = new T*[l*m];
  if (l) c = new T**[l];
  for (int i=0,ij=0; i
void
delete_c_array3(T***b)
{
  if (b && b[0]) delete[] b[0][0];
  if (b) delete[] b[0];
  delete[] b;
}

}

#endif

// ///////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/container/compare.h0000644001335200001440000000251307452522326020135 0ustar  cljanssusers//
// compare.h --- compare function
//
// Copyright (C) 1998 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_container_compare_h
#define _util_container_compare_h

namespace sc {

template 
inline int
compare(const T& k1, const T& k2)
{
  return (k1
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_container_eavlmmap_h
#define _util_container_eavlmmap_h

#ifdef HAVE_CONFIG_H
#  include 
#endif
#include 
#include 
#include 
#include  // for size_t on solaris
#include 

#ifdef __GNUC__
// gcc typename seems to be broken in some cases
#  define eavl_typename
#else
#  define eavl_typename typename
#endif

namespace sc {

template 
class EAVLMMapNode {
  public:
    K key;
    T* lt;
    T* rt;
    T* up;
    int balance;
  public:
    EAVLMMapNode(const K& k): key(k) {}
};

template 
class EAVLMMap {
  private:
    size_t length_;
    T *root_;
    T *start_;
    EAVLMMapNode T::* node_;
  public:
    T*& rlink(T* n) const { return (n->*node_).rt; }
    T* rlink(const T* n) const { return (n->*node_).rt; }
    T*& llink(T* n) const { return (n->*node_).lt; }
    T* llink(const T* n) const { return (n->*node_).lt; }
    T*& uplink(T* n) const { return (n->*node_).up; }
    T* uplink(const T* n) const { return (n->*node_).up; }
    int& balance(T* n) const { return (n->*node_).balance; }
    int balance(const T* n) const { return (n->*node_).balance; }
    K& key(T* n) const { return (n->*node_).key; }
    const K& key(const T* n) const { return (n->*node_).key; }
    int compare(T*n,T*m) const { return sc::compare(key(n), key(m)); }
    int compare(T*n,const K&m) const { return sc::compare(key(n), m); }
  private:
    void adjust_balance_insert(T* A, T* child);
    void adjust_balance_remove(T* A, T* child);
    void clear(T*);
  public:
    class iterator {
      private:
        EAVLMMap *map_;
        T *node;
      public:
        iterator(EAVLMMap *m, T *n):map_(m),node(n){}
        iterator(const eavl_typename EAVLMMap::iterator &i) { map_=i.map_; node=i.node; }
        void operator++() { map_->next(node); }
        void operator++(int) { operator++(); }
        int operator == (const eavl_typename EAVLMMap::iterator &i) const
            { return map_ == i.map_ && node == i.node; }
        int operator != (const eavl_typename EAVLMMap::iterator &i) const
            { return !operator == (i); }
        void operator = (const eavl_typename EAVLMMap::iterator &i)
            { map_ = i.map_; node = i.node; }
        const K &key() const { return map_->key(node); }
        T & operator *() { return *node; }
        T * operator->() { return node; }
    };
  public:
    EAVLMMap();
    EAVLMMap(EAVLMMapNode T::* node);
    ~EAVLMMap() { clear(root_); }
    void initialize(EAVLMMapNode T::* node);
    void clear_without_delete() { initialize(node_); }
    void clear() { clear(root_); initialize(node_); }
    void insert(T*);
    void remove(T*);
    T* find(const K&) const;

    int height(T* node);
    int height() { return height(root_); }
    void check();
    void check_node(T*) const;

    T* start() const { return start_; }
    void next(const T*&) const;
    void next(T*&) const;

    iterator begin() { return iterator(this,start()); }
    iterator end() { return iterator(this,0); }

    void print();
    int length() const { return length_; }
    int depth(T*);
};

template 
T*
EAVLMMap::find(const K& key) const
{
  T* n = root_;

  while (n) {
      int cmp = compare(n, key);
      if (cmp < 0) n = rlink(n);
      else if (cmp > 0) n = llink(n);
      else return n;
    }

  return 0;
}

template 
void
EAVLMMap::remove(T* node)
{
  if (!node) return;

  length_--;

  if (node == start_) {
      next(start_);
    }

  T *rebalance_point;
  T *q;

  if (llink(node) == 0) {
      q = rlink(node);
      rebalance_point = uplink(node);

      if (q) uplink(q) = rebalance_point;

      if (rebalance_point) {
          if (rlink(rebalance_point) == node) rlink(rebalance_point) = q;
          else llink(rebalance_point) = q;
        }
      else root_ = q;
    }
  else if (rlink(node) == 0) {
      q = llink(node);
      rebalance_point = uplink(node);

      if (q) uplink(q) = rebalance_point;

      if (rebalance_point) {
          if (rlink(rebalance_point) == node) rlink(rebalance_point) = q;
          else llink(rebalance_point) = q;
        }
      else root_ = q;
    }
  else {
      T *r = node;
      next(r);

      if (r == 0 || llink(r) != 0) {
          ExEnv::errn() << "EAVLMMap::remove: inconsistency" << std::endl;
          abort();
        }

      if (r == rlink(node)) {
          llink(r) = llink(node);
          if (llink(r)) uplink(llink(r)) = r;
          balance(r) = balance(node);
          rebalance_point = r;
          q = rlink(r);
        }
      else {
          q = rlink(r);

          rebalance_point = uplink(r);

          if (llink(rebalance_point) == r) llink(rebalance_point) = q;
          else rlink(rebalance_point) = q;

          if (q) uplink(q) = rebalance_point;

          balance(r) = balance(node);
          rlink(r) = rlink(node);
          llink(r) = llink(node);
          if (rlink(r)) uplink(rlink(r)) = r;
          if (llink(r)) uplink(llink(r)) = r;
        }
      if (r) {
          T* up = uplink(node);
          uplink(r) = up;
          if (up) {
              if (rlink(up) == node) rlink(up) = r;
              else llink(up) = r;
            }
          if (up == 0) root_ = r;
        }
    }

  // adjust balance won't work if both children are null,
  // so handle this special case here
  if (rebalance_point &&
      llink(rebalance_point) == 0 && rlink(rebalance_point) == 0) {
      balance(rebalance_point) = 0;
      q = rebalance_point;
      rebalance_point = uplink(rebalance_point);
    }
  adjust_balance_remove(rebalance_point, q);
}

template 
void
EAVLMMap::print()
{
  for (T*n=start(); n; next(n)) {
      int d = depth(n) + 1;
      for (int i=0; i
int
EAVLMMap::depth(T*node)
{
  int d = 0;
  while (node) {
      node = uplink(node);
      d++;
    }
  return d;
}

template 
void
EAVLMMap::check_node(T*n) const
{
  if (uplink(n) && uplink(n) == n) abort();
  if (llink(n) && llink(n) == n) abort();
  if (rlink(n) && rlink(n) == n) abort();
  if (rlink(n) && rlink(n) == llink(n)) abort();
  if (uplink(n) && uplink(n) == llink(n)) abort();
  if (uplink(n) && uplink(n) == rlink(n)) abort();
  if (uplink(n) && !(llink(uplink(n)) == n
                     || rlink(uplink(n)) == n)) abort();
}

template 
void
EAVLMMap::clear(T*n)
{
  if (!n) return;
  clear(llink(n));
  clear(rlink(n));
  delete n;
}

template 
int
EAVLMMap::height(T* node)
{
  if (!node) return 0;
  int rh = height(rlink(node)) + 1;
  int lh = height(llink(node)) + 1;
  return rh>lh?rh:lh;
}

template 
void
EAVLMMap::check()
{
  T* node;
  T* prev=0;
  size_t computed_length = 0;
  for (node = start(); node; next(node)) {
      check_node(node);
      if (prev && compare(prev,node) > 0) {
          ExEnv::errn() << "nodes out of order" << std::endl;
          abort();
        }
      prev = node;
      computed_length++;
    }
  for (node = start(); node; next(node)) {
      if (balance(node) != height(rlink(node)) - height(llink(node))) {
          ExEnv::errn() << "balance inconsistency" << std::endl;
          abort();
        }
      if (balance(node) < -1 || balance(node) > 1) {
          ExEnv::errn() << "balance out of range" << std::endl;
          abort();
        }
    }
  if (length_ != computed_length) {
      ExEnv::errn() << "length error" << std::endl;
      abort();
    }
}

template 
void
EAVLMMap::next(const T*& node) const
{
  const T* r;
  if (r = rlink(node)) {
      node = r;
      while (r = llink(node)) node = r;
      return;
    }
  while (r = uplink(node)) {
      if (node == llink(r)) {
          node = r;
          return;
        }
      node = r;
    }
  node = 0;
}

template 
void
EAVLMMap::next(T*& node) const
{
  T* r;
  if (r = rlink(node)) {
      node = r;
      while (r = llink(node)) node = r;
      return;
    }
  while (r = uplink(node)) {
      if (node == llink(r)) {
          node = r;
          return;
        }
      node = r;
    }
  node = 0;
}

template 
void
EAVLMMap::insert(T* n)
{
  if (!n) {
      return;
    }

  length_++;

  rlink(n) = 0;
  llink(n) = 0;
  balance(n) = 0;

  if (!root_) {
      uplink(n) = 0;
      root_ = n;
      start_ = n;
      return;
    }

  // find an insertion point
  T* p = root_;
  T* prev_p = 0;
  int cmp;
  int have_start = 1;
  while (p) {
      if (p == n) {
          abort();
        }
      prev_p = p;
      cmp = compare(n,p);
      if (cmp < 0) p = llink(p);
      else {
          p = rlink(p);
          have_start = 0;
        }
    }

  // insert the node
  uplink(n) = prev_p;
  if (prev_p) {
      if (cmp < 0) llink(prev_p) = n;
      else rlink(prev_p) = n;
    }

  // maybe update the first node in the map
  if (have_start) start_ = n;

  // adjust the balance factors
  if (prev_p) {
      adjust_balance_insert(prev_p, n);
    }
}

template 
void
EAVLMMap::adjust_balance_insert(T* A, T* child)
{
  if (!A) return;
  int adjustment;
  if (llink(A) == child) adjustment = -1;
  else adjustment = 1;
  int bal = balance(A) + adjustment;
  if (bal == 0) {
      balance(A) = 0;
    }
  else if (bal == -1 || bal == 1) {
      balance(A) = bal;
      adjust_balance_insert(uplink(A), A);
    }
  else if (bal == 2) {
      T* B = rlink(A);
      if (balance(B) == 1) {
          balance(B) = 0;
          balance(A) = 0;
          rlink(A) = llink(B);
          llink(B) = A;
          uplink(B) = uplink(A);
          uplink(A) = B;
          if (rlink(A)) uplink(rlink(A)) = A;
          if (llink(B)) uplink(llink(B)) = B;
          if (uplink(B) == 0) root_ = B;
          else {
              if (rlink(uplink(B)) == A) rlink(uplink(B)) = B;
              else llink(uplink(B)) = B;
            }
        }
      else {
          T* X = llink(B);
          rlink(A) = llink(X);
          llink(B) = rlink(X);
          llink(X) = A;
          rlink(X) = B;
          if (balance(X) == 1) {
              balance(A) = -1;
              balance(B) = 0;
            }
          else if (balance(X) == -1) {
              balance(A) = 0;
              balance(B) = 1;
            }
          else {
              balance(A) = 0;
              balance(B) = 0;
            }
          balance(X) = 0;
          uplink(X) = uplink(A);
          uplink(A) = X;
          uplink(B) = X;
          if (rlink(A)) uplink(rlink(A)) = A;
          if (llink(B)) uplink(llink(B)) = B;
          if (uplink(X) == 0) root_ = X;
          else {
              if (rlink(uplink(X)) == A) rlink(uplink(X)) = X;
              else llink(uplink(X)) = X;
            }
        }
    }
  else if (bal == -2) {
      T* B = llink(A);
      if (balance(B) == -1) {
          balance(B) = 0;
          balance(A) = 0;
          llink(A) = rlink(B);
          rlink(B) = A;
          uplink(B) = uplink(A);
          uplink(A) = B;
          if (llink(A)) uplink(llink(A)) = A;
          if (rlink(B)) uplink(rlink(B)) = B;
          if (uplink(B) == 0) root_ = B;
          else {
              if (llink(uplink(B)) == A) llink(uplink(B)) = B;
              else rlink(uplink(B)) = B;
            }
        }
      else {
          T* X = rlink(B);
          llink(A) = rlink(X);
          rlink(B) = llink(X);
          rlink(X) = A;
          llink(X) = B;
          if (balance(X) == -1) {
              balance(A) = 1;
              balance(B) = 0;
            }
          else if (balance(X) == 1) {
              balance(A) = 0;
              balance(B) = -1;
            }
          else {
              balance(A) = 0;
              balance(B) = 0;
            }
          balance(X) = 0;
          uplink(X) = uplink(A);
          uplink(A) = X;
          uplink(B) = X;
          if (llink(A)) uplink(llink(A)) = A;
          if (rlink(B)) uplink(rlink(B)) = B;
          if (uplink(X) == 0) root_ = X;
          else {
              if (llink(uplink(X)) == A) llink(uplink(X)) = X;
              else rlink(uplink(X)) = X;
            }
        }
    }
}

template 
void
EAVLMMap::adjust_balance_remove(T* A, T* child)
{
  if (!A) return;
  int adjustment;
  if (llink(A) == child) adjustment = 1;
  else adjustment = -1;
  int bal = balance(A) + adjustment;
  if (bal == 0) {
      balance(A) = 0;
      adjust_balance_remove(uplink(A), A);
    }
  else if (bal == -1 || bal == 1) {
      balance(A) = bal;
    }
  else if (bal == 2) {
      T* B = rlink(A);
      if (balance(B) == 0) {
          balance(B) = -1;
          balance(A) = 1;
          rlink(A) = llink(B);
          llink(B) = A;
          uplink(B) = uplink(A);
          uplink(A) = B;
          if (rlink(A)) uplink(rlink(A)) = A;
          if (llink(B)) uplink(llink(B)) = B;
          if (uplink(B) == 0) root_ = B;
          else {
              if (rlink(uplink(B)) == A) rlink(uplink(B)) = B;
              else llink(uplink(B)) = B;
            }
        }
      else if (balance(B) == 1) {
          balance(B) = 0;
          balance(A) = 0;
          rlink(A) = llink(B);
          llink(B) = A;
          uplink(B) = uplink(A);
          uplink(A) = B;
          if (rlink(A)) uplink(rlink(A)) = A;
          if (llink(B)) uplink(llink(B)) = B;
          if (uplink(B) == 0) root_ = B;
          else {
              if (rlink(uplink(B)) == A) rlink(uplink(B)) = B;
              else llink(uplink(B)) = B;
            }
          adjust_balance_remove(uplink(B), B);
        }
      else {
          T* X = llink(B);
          rlink(A) = llink(X);
          llink(B) = rlink(X);
          llink(X) = A;
          rlink(X) = B;
          if (balance(X) == 0) {
              balance(A) = 0;
              balance(B) = 0;
            }
          else if (balance(X) == 1) {
              balance(A) = -1;
              balance(B) = 0;
            }
          else {
              balance(A) = 0;
              balance(B) = 1;
            }
          balance(X) = 0;
          uplink(X) = uplink(A);
          uplink(A) = X;
          uplink(B) = X;
          if (rlink(A)) uplink(rlink(A)) = A;
          if (llink(B)) uplink(llink(B)) = B;
          if (uplink(X) == 0) root_ = X;
          else {
              if (rlink(uplink(X)) == A) rlink(uplink(X)) = X;
              else llink(uplink(X)) = X;
            }
          adjust_balance_remove(uplink(X), X);
        }
    }
  else if (bal == -2) {
      T* B = llink(A);
      if (balance(B) == 0) {
          balance(B) = 1;
          balance(A) = -1;
          llink(A) = rlink(B);
          rlink(B) = A;
          uplink(B) = uplink(A);
          uplink(A) = B;
          if (llink(A)) uplink(llink(A)) = A;
          if (rlink(B)) uplink(rlink(B)) = B;
          if (uplink(B) == 0) root_ = B;
          else {
              if (llink(uplink(B)) == A) llink(uplink(B)) = B;
              else rlink(uplink(B)) = B;
            }
        }
      else if (balance(B) == -1) {
          balance(B) = 0;
          balance(A) = 0;
          llink(A) = rlink(B);
          rlink(B) = A;
          uplink(B) = uplink(A);
          uplink(A) = B;
          if (llink(A)) uplink(llink(A)) = A;
          if (rlink(B)) uplink(rlink(B)) = B;
          if (uplink(B) == 0) root_ = B;
          else {
              if (llink(uplink(B)) == A) llink(uplink(B)) = B;
              else rlink(uplink(B)) = B;
            }
          adjust_balance_remove(uplink(B), B);
        }
      else {
          T* X = rlink(B);
          llink(A) = rlink(X);
          rlink(B) = llink(X);
          rlink(X) = A;
          llink(X) = B;
          if (balance(X) == 0) {
              balance(A) = 0;
              balance(B) = 0;
            }
          else if (balance(X) == -1) {
              balance(A) = 1;
              balance(B) = 0;
            }
          else {
              balance(A) = 0;
              balance(B) = -1;
            }
          balance(X) = 0;
          uplink(X) = uplink(A);
          uplink(A) = X;
          uplink(B) = X;
          if (llink(A)) uplink(llink(A)) = A;
          if (rlink(B)) uplink(rlink(B)) = B;
          if (uplink(X) == 0) root_ = X;
          else {
              if (llink(uplink(X)) == A) llink(uplink(X)) = X;
              else rlink(uplink(X)) = X;
            }
          adjust_balance_remove(uplink(X), X);
        }
    }
}

template 
inline
EAVLMMap::EAVLMMap()
{
  initialize(0);
}

template 
inline
EAVLMMap::EAVLMMap(EAVLMMapNode T::* node)
{
  initialize(node);
}

template 
inline void
EAVLMMap::initialize(EAVLMMapNode T::* node)
{
  node_ = node;
  root_ = 0;
  start_ = 0;
  length_ = 0;
}

}

#endif

// ///////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/0000755001335200001440000000000010410320742015471 5ustar  cljanssusersmpqc-2.3.1/src/lib/util/group/Makefile0000644001335200001440000000776410272545032017156 0ustar  cljanssusers#
# Makefile
#
# Copyright (C) 1996 Limit Point Systems, Inc.
#
# Author: Curtis Janssen 
# Maintainer: LPS
#
# This file is part of the SC Toolkit.
#
# The SC Toolkit is free software; you can redistribute it and/or modify
# it under the terms of the GNU Library General Public License as published by
# the Free Software Foundation; either version 2, or (at your option)
# any later version.
#
# The SC Toolkit is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
# GNU Library General Public License for more details.
#
# You should have received a copy of the GNU Library General Public License
# along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
# the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
#
# The U.S. Government is granted a limited license as per AL 91-7.
#

TOPDIR=../../../..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif
include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile

REQUIREDCXXSRC = mstate.cc \
         message.cc messimpl.cc messproc.cc messint.cc \
         reduce.cc topology.cc hcube.cc \
         rnglock.cc memory.cc memmsg.cc pool.cc \
         memamsg.cc memproc.cc \
         pregtime.cc thread.cc memiter.cc memrdma.cc

OPTIONALCXXSRC = messshm.cc messmpi.cc memshm.cc \
                 memmtmpi.cc

CXXSRC := $(REQUIREDCXXSRC)

ifeq ($(HAVE_SYSV_IPC),yes)
  CXXSRC += messshm.cc memshm.cc globcnt.cc
endif

ifeq ($(HAVE_MPI),yes)
  CXXSRC += messmpi.cc memmtmpi.cc
endif
ifeq ($(HAVE_ARMCI),yes)
  CXXSRC += memarmci.cc
endif
ifeq ($(HAVE_PTHREAD),yes)
  CXXSRC += thpthd.cc
endif

LIBOBJ = $(CXXSRC:%.cc=%.$(OBJSUF))

BIN_OR_LIB = LIB
TARGET_TO_MAKE = libSCgroup

TESTCXXSRC = pooltest.cc messtest.cc rnglocktest.cc thrtest.cc prttest.cc
DISTFILES = $(REQUIREDCXXSRC) $(OPTIONALCXXSRC) $(INC) \
            Makefile LIBS.h $(TESTCXXSRC)

TESTPROGS = pooltest messtest rnglocktest memtest

DEPENDINCLUDE =

default:: $(DEPENDINCLUDE)

memtest.$(OBJSUF): memtest.cc
	$(LTCOMP) $(CXX) $(CPPFLAGS) $(CXXFLAGS) -DSRCDIR=\"$(SRCDIR)\" -c $<

prttest: prttest.$(OBJSUF) \
	libSCgroup.$(LIBSUF) \
	libSCkeyval.$(LIBSUF) \
	libSCmisc.$(LIBSUF) \
	libSCstate.$(LIBSUF) \
	libSCclass.$(LIBSUF) \
	libSCcontainer.$(LIBSUF) \
	libSCref.$(LIBSUF)
	$(LTLINK) $(LD) $(LDFLAGS) -o prttest $^ $(SYSLIBS) $(LTLINKBINOPTS)

memtest: memtest.$(OBJSUF) \
	libSCgroup.$(LIBSUF) \
	libSCkeyval.$(LIBSUF) \
	libSCmisc.$(LIBSUF) \
	libSCstate.$(LIBSUF) \
	libSCclass.$(LIBSUF) \
	libSCcontainer.$(LIBSUF) \
	libSCref.$(LIBSUF)
	$(LTLINK) $(LD) $(LDFLAGS) -o memtest $^ $(SYSLIBS) $(LTLINKBINOPTS)

pooltest: pooltest.$(OBJSUF) \
	libSCmisc.$(LIBSUF) \
	libSCgroup.$(LIBSUF) \
	libSCkeyval.$(LIBSUF) \
	libSCstate.$(LIBSUF) \
	libSCclass.$(LIBSUF) \
	libSCcontainer.$(LIBSUF) \
	libSCref.$(LIBSUF)
	$(LTLINK) $(CXX) $(CPPFLAGS) $(CXXFLAGS) -o pooltest $^ $(SYSLIBS) $(LTLINKBINOPTS)

rnglocktest: rnglocktest.$(OBJSUF) libSCmisc.$(LIBSUF) libSCgroup.$(LIBSUF)
	$(LTLINK) $(CXX) $(CPPFLAGS) $(CXXFLAGS) -o rnglocktest $^ $(SYSLIBS) $(LTLINKBINOPTS)

messtest.$(OBJSUF): messtest.cc
	$(LTCOMP) $(CXX) $(CPPFLAGS) $(CXXFLAGS) -DSRCDIR=\"$(SRCDIR)\" -c $<

messtest: messtest.$(OBJSUF) \
	libSCgroup.$(LIBSUF) \
	libSCkeyval.$(LIBSUF) \
	libSCmisc.$(LIBSUF) \
	libSCstate.$(LIBSUF) \
	libSCclass.$(LIBSUF) \
	libSCcontainer.$(LIBSUF) \
	libSCref.$(LIBSUF)
	$(LTLINK) $(LD) $(LDFLAGS) -o messtest $^ $(SYSLIBS) $(LTLINKBINOPTS)

thrtest.$(OBJSUF): thrtest.cc
	$(LTCOMP) $(CXX) $(CPPFLAGS) $(CXXFLAGS) -DSRCDIR=\"$(SRCDIR)\" -c $<

thrtest: thrtest.$(OBJSUF) \
	libSCgroup.$(LIBSUF) \
	libSCkeyval.$(LIBSUF) \
	libSCmisc.$(LIBSUF) \
	libSCstate.$(LIBSUF) \
	libSCclass.$(LIBSUF) \
	libSCcontainer.$(LIBSUF) \
	libSCref.$(LIBSUF)
	$(LTLINK) $(LD) $(LDFLAGS) -o thrtest $^ $(SYSLIBS) $(LTLINKBINOPTS)

include $(SRCDIR)/$(TOPDIR)/lib/GlobalRules

$(TESTCXXSRC:%.cc=%.d) $(LIBOBJ:.$(OBJSUF)=.d): $(DEPENDINCLUDE)
ifneq ($(DODEPEND),no)
include $(TESTCXXSRC:%.cc=%.d) $(LIBOBJ:.$(OBJSUF)=.d)
endif
mpqc-2.3.1/src/lib/util/group/LIBS.h0000644001335200001440000000030207416757024016411 0ustar  cljanssuserslibSCgroup.LIBSUF
#include 
#include 
#include 
#include 
#include 
#include 
mpqc-2.3.1/src/lib/util/group/fileproc.cc0000644001335200001440000000527307620332025017620 0ustar  cljanssusers//
// fileproc.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_group_fileproc_cc
#define _util_group_fileproc_cc

#ifdef __GNUC__
#pragma implementation
#endif

#include 

using namespace sc;

static ClassDesc ProcFileGrp_cd(
  typeid(ProcFileGrp),"ProcFileGrp",1,"public FileGrp",
  0, create, 0);

ProcFileGrp::ProcFileGrp()
{
  data_ = 0;
  offsets_ = 0;
}

ProcFileGrp::ProcFileGrp(const Ref& keyval):
  FileGrp(keyval)
{
  data_ = 0;
  offsets_ = 0;
}

ProcFileGrp::~ProcFileGrp()
{
  delete[] data_;
}

ProcFileGrp*
ProcFileGrp::clone()
{
  return new ProcFileGrp;
}

void
ProcFileGrp::set_localsize(size_t localsize)
{
  delete[] offsets_;
  delete[] data_;
  offsets_ = new distsize_t[2];
  offsets_[0] = 0;
  offsets_[1] = localsize;
  n_ = 1;
  me_ = 0;
  data_ = new char[localsize];
}

void *
ProcFileGrp::localdata()
{
  return data_;
}

void *
ProcFileGrp::obtain_readwrite(distsize_t offset, int size)
{
  obtain_local_lock(offset-localoffset(), offset-localoffset()+size);
  return &data_[distsize_to_size(offset)];
}

void *
ProcFileGrp::obtain_readonly(distsize_t offset, int size)
{
  return &data_[distsize_to_size(offset)];
}

void *
ProcFileGrp::obtain_writeonly(distsize_t offset, int size)
{
  return &data_[distsize_to_size(offset)];
}

void
ProcFileGrp::release_readonly(void *data, distsize_t offset, int size)
{
}

void
ProcFileGrp::release_writeonly(void *data, distsize_t offset, int size)
{
}

void
ProcFileGrp::release_readwrite(void *data, distsize_t offset, int size)
{
  release_local_lock(offset-localoffset(), offset-localoffset()+size);
}

void
ProcFileGrp::sync()
{
}

#endif

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/file.cc0000644001335200001440000002031510245263022016723 0ustar  cljanssusers//
// file.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 

#ifdef HAVE_CONFIG_H
#include 
#endif


#include 
#include 
#include 

#include 
#if defined(HAVE_MPI)
#  include 
//#  include 
#endif

using namespace std;
using namespace sc;

//////////////////////////////////////////////////////////////////////
// FileGrp members

static ClassDesc FileGrp_cd(
  typeid(FileGrp),"FileGrp",1,"public DescribedClass",
  0, 0, 0);

FileGrp::FileGrp()
{
  debug_ = 0;

  datafile_ = 0;
  filename_ = 0;
  offsets_ = 0;

  init_locks();
}

FileGrp::FileGrp(const Ref& keyval)
{
  debug_ = keyval->intvalue("debug");

  datafile_ = 0;
  filename_ = 0;
  offsets_ = 0;

  init_locks();
}

FileGrp::~FileGrp()
{
  delete[] offsets_;
  delete[] locks_;
  datafile_ = 0;
  filename_ = 0;
}

void
FileGrp::open()
{
  if (filename_) {
    datafile_ = open(filename_, O_RDWR);
  }
  else {
    throw ProgrammingError("open() called but filename has not been set",
                           __FILE__, __LINE__, class_desc());
  }
}

void
FileGrp::close()
{
  close(datafile_);
}

void
FileGrp::set_filename(char *name)
{
  if (filename_) {
    throw ProgrammingError("set_filename() called but filename has been set already",
                           __FILE__, __LINE__, class_desc());
  }
  else
    filename_ = strdup(name);
}

const char*
FileGrp::get_filename() const
{
  return filename_;
}

void
FileGrp::init_locks()
{
  Ref thgrp = ThreadGrp::get_default_threadgrp();
  nlock_ = 2 * thgrp->nthread();
  locks_ = new Ref[nlock_];
  for (int i=0; inew_lock();
}

FileGrp *
FileGrp::initial_filegrp()
{
  int argc = 0;
  return initial_filegrp(argc,0);
}

FileGrp *
FileGrp::initial_filegrp(int &argc, char *argv[])
{
  FileGrp *grp = 0;

  char *keyval_string = 0;

  // see if a file group is given on the command line
  if (argc && argv) {
      for (int i=0; i= argc) {
                  ExEnv::errn() << "-filegrp must be following by an argument"
                       << endl;
                  abort();
                }
              keyval_string = argv[i];
              // move the filegrp arguments to the end of argv
              int j;
              for (j=i+1; j strkv = new ParsedKeyVal();
      strkv->parse_string(keyval_string);
      Ref dc = strkv->describedclassvalue();
      grp = dynamic_cast(dc.pointer());
      if (dc.null()) {
          ExEnv::errn() << "initial_filegrp: couldn't find a FileGrp in "
               << keyval_string << endl;
          abort();
        }
      else if (!grp) {
          ExEnv::errn() << "initial_filegrp: wanted FileGrp but got "
               << dc->class_name() << endl;
          abort();
        }
      // prevent an accidental delete
      grp->reference();
      strkv = 0;
      dc = 0;
      // accidental delete not a problem anymore since all smart pointers
      // to grp are dead
      grp->dereference();
      return grp;
    }

  return grp;
}

void
FileGrp::activate()
{
}

void
FileGrp::deactivate()
{
}

void
FileGrp::print(ostream&o) const
{
  o << scprintf("FileGrp (node %d):\n", me());
  o << scprintf("%d: n = %d\n", me(), n());
  for (int i=0; i<=n_; i++) {
      o << scprintf("%d: offset[%d] = %5d\n", me(), i, offsets_[i]);
    }
}

void
FileGrp::sum_reduction(double *data, distsize_t doffset, int dlength)
{
  distsize_t offset = doffset * sizeof(double);
  int length = dlength * sizeof(double);

  if (offset + length > totalsize()) {
      ExEnv::errn() << scprintf("FileGrp::sum_reduction: arg out of range\n");
      abort();
    }

  double *source_data = (double*) obtain_readwrite(offset, length);

  for (int i=0; ilock();
    }
}

void
FileGrp::release_local_lock(size_t start, size_t fence)
{
  distsize_t locked_region_size = 1 + localsize()/nlock_;
  int lstart = start/locked_region_size;
  int llast = fence/locked_region_size;
  for (int i=lstart; i<=llast; i++) {
      locks_[i]->unlock();
    }
}

static Ref default_filegrp;

void
FileGrp::set_default_filegrp(const Ref& grp)
{
  default_filegrp = grp;
}

FileGrp*
FileGrp::get_default_filegrp()
{
  if (default_filegrp.nonnull()) return default_filegrp.pointer();

  Ref msg = MessageGrp::get_default_messagegrp();

#if defined(HAVE_MPI) && defined(DEFAULT_MTMPI)
  Ref thr = ThreadGrp::get_default_threadgrp();
//  default_filegrp = new MTMPIFileGrp(msg,thr);
  return default_filegrp.pointer();
#endif


  if (msg.null()) {
      ExEnv::errn() << scprintf("FileGrp::get_default_filegrp: requires default MessageGrp if default behavior not configured\n");
      abort();
    }
#if defined(HAVE_MPI)
  else if (msg->class_desc() == ::class_desc()) {
      Ref thr = ThreadGrp::get_default_threadgrp();
//      default_filegrp = new MTMPIFileGrp(msg,thr);
      return default_filegrp.pointer();
    }
#endif
  else if (msg->n() == 1) {
      default_filegrp = new ProcFileGrp();
      return default_filegrp.pointer();
    }
  else {
      ExEnv::errn() << scprintf("FileGrp::get_default_filegrp: cannot create "
              "default for \"%s\"\n.", msg->class_name());
      abort();
    }

  if (default_filegrp.null()) {
      ExEnv::err0() << scprintf("WARNING: FileGrp::get_default_filegrp(): failed\n");
      default_filegrp = new ProcFileGrp;
    }
  return default_filegrp.pointer();
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/file.h0000644001335200001440000001531607620332025016575 0ustar  cljanssusers//
// file.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma interface
#endif

#ifndef _util_group_file_h
#define _util_group_file_h

#include 

#include 
#include 
#include 
#include 

namespace sc {

/** The FileGrp abstract class provides a way of accessing distributed
file in a parallel machine.  Several specializations are available.  For
one processor, ProcFileGrp provides a simple stub implementation.
Otherwise, the specializations that should work are MPIIOIFileGrp and MTMPIFileGrp.

If a FileGrp is not given to the program, then one will be automatically
chosen depending on which MessageGrp is used by default, the type of
machine on which the code was compiled, and what options were given at
configuration time.
*/

class FileGrp: public DescribedClass {
  private:
    int datafile_;
    char *filename_;

    Ref *locks_;
    int nlock_;
 
    void init_locks();


  protected:
    
    // derived classes must fill in all these
    // ~FileGrp deletes the arrays
    int me_;
    int n_;
    distsize_t *offsets_; // offsets_[n_] is the fence for all data

    // set to nonzero for debugging information
    int debug_;

    void obtain_local_lock(size_t start, size_t fence);
    void release_local_lock(size_t start, size_t fence);
  public:
    FileGrp();
    FileGrp(const Ref&);
    virtual ~FileGrp();

    /// Opens the files
    void open();
    /// Closes the files
    void close();
    /// Sets the filename for the FileGrp
    void set_filename(char *name);
    /// Returns the filename for the FileGrp
    const char* get_filename() const { return datafile_; };
    
    /// Returns who I am.
    int me() const { return me_; }
    /// Returns how many nodes there are.
    int n() const { return n_; }

    /** Set the size of locally held data.
        When data is accessed using a global offset counting
        starts at node 0 and proceeds up to node n() - 1. */
    virtual void set_localsize(size_t) = 0;
    /// Returns the amount of data residing locally on me().
    size_t localsize() { return distsize_to_size(offsets_[me_+1]-offsets_[me_]); }
    /// Returns the global offset to this node's data.
    distsize_t localoffset() { return offsets_[me_]; }
    /// Returns the amount of data residing on node.
    int size(int node)
        { return distsize_to_size(offsets_[node+1] - offsets_[node]); }
    /// Returns the global offset to node's data.
    distsize_t offset(int node) { return offsets_[node]; }
    /// Returns the sum of all data allocated on all nodes.
    distsize_t totalsize() { return offsets_[n_]; }

    /// Activate is called before the data is to be used.
    virtual void activate();
    /// Deactivate is called after the data has been used.
    virtual void deactivate();

    /// This gives write access to the data location.  No locking is done.
    virtual void *obtain_writeonly(distsize_t offset, int size) = 0;
    /** Only one thread can have an unreleased obtain_readwrite at a time.
        The actual file region locked can be larger than that requested.
        If the file region is already locked this will block.  For this
        reason, data should be held as read/write for as short a time as
        possible. */
    virtual void *obtain_readwrite(distsize_t offset, int size) = 0;
    /// This gives read access to the file location.  No locking is done.
    virtual void *obtain_readonly(distsize_t offset, int size) = 0;
    /// This is called when read access is no longer needed.
    virtual void release_readonly(void *data, distsize_t offset, int size) = 0;
    /// This is called when write access is no longer needed.
    virtual void release_writeonly(void *data, distsize_t offset, int size)=0;
    /** This is called when read/write access is no longer needed.
        The data will be unlocked. */
    virtual void release_readwrite(void *data, distsize_t offset, int size)=0;

    virtual void sum_reduction(double *data, distsize_t doffset, int dsize);
    virtual void sum_reduction_on_node(double *data, size_t doffset, int dsize,
                                       int node = -1);

    /** Synchronizes all the nodes.  Consider using this when the way you
        you access data changes. */
    virtual void sync() = 0;

    /** Processes outstanding requests. Some file group implementations
        don't have access to real shared memory or even active messages.
        Instead, requests are processed whenever certain file group
        routines are called.  This can cause large latencies and buffer
        overflows.  If this is a problem, then the catchup member can be
        called to process all outstanding requests. */
    virtual void catchup();

    /// Prints out information about the object.
    virtual void print(std::ostream &o = ExEnv::out0()) const;

    /** Create a file group.  This routine looks for a -filegrp
        argument, then the environmental variable FILEGRP, and, finally,
        the default MessageGrp object to decide which specialization of
        FileGrp would be appropriate.  The argument to -integralgrp should
        be either string for a ParsedKeyVal constructor or a classname.
        The default ThreadGrp and MessageGrp objects should be initialized
        before this is called. */
    static FileGrp* initial_filegrp(int &argc, char** argv);
    static FileGrp* initial_filegrp();
    /** The default file group contains the primary file group to
        be used by an application. */
    static void set_default_filegrp(const Ref&);
    /// Returns the default file group.
    static FileGrp* get_default_filegrp();
    /// Clones the given FileGrp. The new FileGrp may need to be initialized additionally.
    virtual FileGrp* clone() =0;
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/fileproc.h0000644001335200001440000000367607620332025017467 0ustar  cljanssusers//
// fileproc.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma interface
#endif

#ifndef _util_group_fileproc_h
#define _util_group_fileproc_h

#include 

#include 

namespace sc {

/** The ProcFileGrp concrete class provides an implementation of
FileGrp for a single processor. */
class ProcFileGrp: public FileGrp {
  private:
    int datafile_;
  public:
    ProcFileGrp();
    ProcFileGrp(const Ref&);
    ~ProcFileGrp();

    ProcFileGrp* clone();
    
    void set_localsize(size_t);
    void *localdata();

    void *obtain_readwrite(distsize_t offset, int size);
    void *obtain_readonly(distsize_t offset, int size);
    void *obtain_writeonly(distsize_t offset, int size);
    void release_readonly(void *data, distsize_t offset, int size);
    void release_writeonly(void *data, distsize_t offset, int size);
    void release_readwrite(void *data, distsize_t offset, int size);

    void sync();
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/globcnt.cc0000644001335200001440000000633407452522326017454 0ustar  cljanssusers//
// globcnt.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#ifdef HAVE_CONFIG_H
#include 
#endif

#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace sc;

#ifndef SEM_A
#  define SEM_A 0200
#endif

#ifndef SEM_R
#  define SEM_R 0400
#endif

GlobalCounter::GlobalCounter()
{
  semid_ = -1;
  controls_release_ = 0;
}

void
GlobalCounter::cleanup()
{
  if (semid_ != -1 && controls_release_) {
      int ret;
#ifdef SEMCTL_REQUIRES_SEMUN
      semun junk;
      junk.val = 0;
#else
      int junk = 0;
#endif
      ret = semctl(semid_, 0, IPC_RMID, junk);
      if (ret == -1) {
          perror("semctl (IPC_RMID)");
          abort();
        }

      semid_ = -1;
    }
}

void
GlobalCounter::initialize()
{
  cleanup();
  semid_ = semget(IPC_PRIVATE, 1, IPC_CREAT | SEM_R | SEM_A );
  if (semid_ == -1) {
      perror("semget");
      abort();
    }
  controls_release_ = 1;
  operator = (0);
}

void
GlobalCounter::initialize(const char *stringrep)
{
  semid_ = atoi(stringrep);
  controls_release_ = 0;
}

GlobalCounter::~GlobalCounter()
{
  cleanup();
}

void
GlobalCounter::operator = (int i)
{
#ifdef SEMCTL_REQUIRES_SEMUN
  semun val;
  val.val = i;
#else
  int val = i;
#endif
  if (semctl(semid_, 0, SETVAL, val) == -1) {
      perror("semctl (SETVAL)");
      abort();
    }
}

int
GlobalCounter::val()
{
#ifdef SEMCTL_REQUIRES_SEMUN
  semun val;
  val.val = 0;
#else
  int val = 0;
#endif
  int ret;
  if ((ret = semctl(semid_, 0, GETVAL, val)) == -1) {
      perror("semctl (GETVAL)");
      abort();
    }
  return ret;
}

void
GlobalCounter::wait_for_zero()
{
  operator += (0);
}

void
GlobalCounter::operator+=(int i)
{
  struct sembuf s;
  s.sem_num = 0;
  s.sem_op = i;
  s.sem_flg = 0;
  if (semop(semid_, &s, 1) == -1) {
      perror("semop");
      abort();
    }
}

void
GlobalCounter::operator--()
{
  operator += (-1);
}

void
GlobalCounter::operator++()
{
  operator += (1);
}

char *
GlobalCounter::stringrep()
{
  char tmp[80];
  sprintf(tmp, "%d", semid_);
  return strcpy(new char[strlen(tmp)+1], tmp);
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/globcnt.h0000644001335200001440000000362007452522326017311 0ustar  cljanssusers//
// globcnt.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma interface
#endif

#ifndef _util_group_globcnt_h
#define _util_group_globcnt_h

namespace sc {

// A process can create a GlobalCounter using the void CTOR.
// This process can share the string representation of the
// counter with other processes.  They can then use the const
// char * CTOR to create global counters that reference the
// same global counter.

class GlobalCounter {
  private:
    int semid_;
    int controls_release_;

    void cleanup();
    
  public:
    GlobalCounter();
    void initialize();
    void initialize(const char *stringrep);
    ~GlobalCounter();

    char *stringrep();

    void wait_for_zero();
    void operator += (int);
    void operator ++();
    void operator --();
    void operator ++(int) { operator++(); }
    void operator --(int) { operator--(); }
    void operator = (int);

    int val();
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/group.dox0000644001335200001440000000410507754301770017362 0ustar  cljanssusers
/** \page group The Group Library

The group library provides three mechanisms for parallel execution and
communication.  These are:


    
  
  •  \ref messagepassing
  
  •  \ref distmemory
  
  •  \ref multithreading



\section messagepassing Message Passing

The MessageGrp class is the ancestor for classes that provide the passing
of messages between processes.  There are three important specializations
of this class:




  
ProcMessageGrp
Provides a dummy MessageGrp for single processor
                        case.

  
MPIMessageGrp
Implements MessageGrp using the Message Passing
                       Interface (MPI) library.

  
ShmMessageGrp
Implements MessageGrp using SysV Interprocess
                       communication.




Due to the widespread acceptance of MPI and the large number of features
that it supports, the MessageGrp specialization may one day be eliminated.

\section distmemory Distributed Shared Memory

The MemoryGrp class is the ancestor for classes that permit access to the
memory in different processes, possible on difference machines.  There are
two important specializations of this class:




  
ProcMemoryGrp
Provides a dummy MemoryGrp for single processor
                       case.

  
MTMPIMemoryGrp
 This works reliably and efficiently, however,
                         requires POSIX threads and a thread-safe MPI
                         implementation.

  
ARMCIMemoryGrp
 This message group uses the Aggregate Remote Copy
                         Interface (ARMCI).  This exploits the RDMA
                         capabilities of interconnects such as Myrinet and
                         InfiniBand.





\section multithreading Multi-Threading

The ThreadGrp class is the ancestor of classes that provide
multiple-threads within a single address space.  There are
two important specializations of this class:




  
ProcThreadGrp
Provides a dummy ThreadGrp for the single thread
                       case.

  
PthreadThreadGrp
 This is a ThreadGrp that uses POSIX threads.





*/
mpqc-2.3.1/src/lib/util/group/hcube.cc0000644001335200001440000000703307452522326017107 0ustar  cljanssusers//
// hcube.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 

using namespace sc;

static ClassDesc HypercubeGMI_cd(
  typeid(HypercubeGMI),"HypercubeGMI",1,"public GlobalMsgIter",
  0, 0, 0);

HypercubeGMI::HypercubeGMI(int nproc, int me, int root):
  GlobalMsgIter(nproc, me, root)
{
  int i;

  // compute the number of steps needed
  i = nproc;
  n_ = 0;
  while(i>1) {
      i = i>>1;
      n_++;
    }
  if (1<= nproc_) return -1;
      // already got this one
      if (target == root_) return -1;
      return target;
    }
  return -1;
}

int
HypercubeGMI::fwdsend()
{
  return fwdsendto() != -1;
}

int
HypercubeGMI::fwdrecvfrom()
{
  int offset;
  if (root_ != 0) {
      if (i_ == 0) {
          if (me_ == 0) return root_;
          return -1;
        }
      else offset = 1;
    }
  else offset = 0;

  // already got this one
  if (me_ == root_) return -1;

  int bit = 1<<(i_-offset);
  int highbits = (nhyper_-2)<<(i_-offset);
  if (!(me_&bit) && !(me_&highbits)) {
      return -1;
    }
  else if (!(me_&highbits)) {
      int source = me_ - bit;
      return source;
    }
  return -1;
}

int
HypercubeGMI::fwdrecv()
{
  return fwdrecvfrom() != -1;
}

///////////////////////////////////////////////////////////////////////////
// HypercubeTopology members

static ClassDesc HypercubeTopology_cd(
  typeid(HypercubeTopology),"HypercubeTopology",1,"public MachineTopology",
  0, create, 0);

HypercubeTopology::HypercubeTopology()
{
}

HypercubeTopology::HypercubeTopology(const Ref& keyval):
  MachineTopology(keyval)
{
}

HypercubeTopology::~HypercubeTopology()
{
}

Ref
HypercubeTopology::global_msg_iter(const Ref& grp,
                                   int root)
{
  return new HypercubeGMI(grp->n(), grp->me(), root);
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/hcube.h0000644001335200001440000000331007452522326016743 0ustar  cljanssusers//
// hcube.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_group_hcube_h
#define _util_group_hcube_h

#include 

namespace sc {

class HypercubeGMI: public GlobalMsgIter {
  private:
    int nhyper_;
  protected:
    int fwdsendto();
    int fwdsend();
    int fwdrecvfrom();
    int fwdrecv();
  public:
    HypercubeGMI(int nproc, int me, int root);
    ~HypercubeGMI();
};

// This utilitizes a hypercube topology, but will work for any number of
// nodes.
class HypercubeTopology: public MachineTopology {
  public:
    HypercubeTopology();
    HypercubeTopology(const Ref&);
    ~HypercubeTopology();
    Ref global_msg_iter(const Ref&, int target);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/linkage.h0000644001335200001440000000346110271207440017264 0ustar  cljanssusers//
// linkage.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_group_linkage_h
#define _util_group_linkage_h

#ifdef HAVE_CONFIG_H
#include 
#endif

#include 

namespace sc {
static ForceLink group_force_link_0_;
static ForceLink group_force_link_1_;
}

# ifdef HAVE_SYSV_IPC
#   include 
namespace sc {
    static ForceLink group_force_link_a_;
}
# endif

# if defined(HAVE_PTHREAD)
#   include 
namespace sc {
    static ForceLink group_force_link_c_;
}
# endif

#if defined(HAVE_MPI)
#   include 
namespace sc {
    static ForceLink group_force_link_g_;
}
#endif

#if defined(HAVE_ARMCI)
#   include 
namespace sc {
    static ForceLink group_force_link_h_;
}
#endif

#endif
mpqc-2.3.1/src/lib/util/group/memamsg.cc0000644001335200001440000002434410161342725017445 0ustar  cljanssusers//
// memamsg.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_group_memamsg_cc
#define _util_group_memamsg_cc

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

#ifdef HAVE_HRECV
#  define DISABLE do { masktrap(1); ExEnv::outn().flush(); } while(0)
#  define ENABLE do { ExEnv::outn().flush(); masktrap(0); } while(0)
   extern "C" {
       long masktrap(long state);
     }
#else
#  define DISABLE ExEnv::outn().flush()
#  define ENABLE ExEnv::outn().flush()
#endif

#define PRINTF(args) do { DISABLE; \
                          ExEnv::outn() << scprintf args ; \
                          ExEnv::outn().flush(); \
                          ENABLE; \
                         } while(0)

#undef PRINTF
#define PRINTF(args)

///////////////////////////////////////////////////////////////////////
// The MemoryDataRequest class

MemoryDataRequest::MemoryDataRequest(Request r, int node,
                                     int offset, int size, int lock,
                                     int serial_number)
{
  assign(r, node, offset, size, lock, serial_number);
}

void
MemoryDataRequest::assign(Request r, int node,
                          int offset, int size, int lock,
                          int serial_number)
{
  data_[0] = (int) r;
  data_[1] = node;
  data_[2] = offset;
  data_[3] = size;
  data_[4] = serial_number;
  data_[5] = lock;
}

const char *
MemoryDataRequest::request_string() const
{
  switch (request()) {
  case MemoryDataRequest::Deactivate:
      return "Deactivate";
  case MemoryDataRequest::Retrieve:
      return "Retrieve";
  case MemoryDataRequest::Replace:
      return "Replace";
  case MemoryDataRequest::DoubleSum:
      return "DoubleSum";
  case MemoryDataRequest::Sync:
      return "Sync";
  default:
      return "BadRequest";
    }
}

void
MemoryDataRequest::print(const char *msg, ostream & o) const
{
  if (msg == 0) msg = "";

  o.flush();
  if (request() == Sync) {
      o << scprintf("%s \"%s\" %d-%d reactivate = %d\n",
              msg, request_string(), node(), serial_number(), reactivate());
    }
  else {
      o << scprintf("%s \"%s\" offset = %5d, %5d bytes, %d-%d, %s\n",
              msg, request_string(),
              offset(), size(), node(), serial_number(),
              (lock()?"lock":"nolock"));
    }
  o.flush();
}

void
MemoryDataRequest::operator =(const MemoryDataRequest &r)
{
  for (int i=0; i& msg):
  MsgMemoryGrp(msg)
{
  data_ = 0;
}

ActiveMsgMemoryGrp::ActiveMsgMemoryGrp(const Ref& keyval):
  MsgMemoryGrp(keyval)
{
  data_ = 0;
}

void
ActiveMsgMemoryGrp::set_localsize(size_t localsize)
{
  if (debug_) {
      ExEnv::out0() << "ActiveMsgMemoryGrp::set_localsize(" << localsize << ")" << endl;
    }
  deactivate();
  MsgMemoryGrp::set_localsize(localsize);
  delete[] data_;
  data_ = new char[localsize];
  activate();
  if (debug_) {
      ExEnv::out0() << "ActiveMsgMemoryGrp::set_localsize done: offsets:";
      for (int i=0; i<=n(); i++) {
          ExEnv::out0() << " " << double(offset(i));
        }
      ExEnv::out0() << endl;
    }
}

void *
ActiveMsgMemoryGrp::localdata()
{
  return data_;
}

ActiveMsgMemoryGrp::~ActiveMsgMemoryGrp()
{
  deactivate();
  delete[] data_;
}

void *
ActiveMsgMemoryGrp::obtain_writeonly(distsize_t offset, int size)
{
  void *data = (void *) new char[size];
  return data;
}

void *
ActiveMsgMemoryGrp::obtain_readwrite(distsize_t offset, int size)
{
  PRINTF(("ActiveMsgMemoryGrp::obtain_readwrite entered\n"));
  void *data = (void *) new char[size];
  MemoryIter i(data, offsets_, n());
  for (i.begin(offset, size); i.ready(); i.next()) {
      if (i.node() == me()) {
          PRINTF(("ActiveMsgMemoryGrp::obtain_readwrite: local copy\n"));
          obtain_local_lock(i.offset(), i.offset()+i.size());
          memcpy(i.data(), &data_[i.offset()], i.size());
        }
      else {
          PRINTF(("ActiveMsgMemoryGrp::obtain_readwrite: node = %d, "
                  "int offset = %d, int size = %d\n",
                  i.node(), i.offset()/sizeof(int), i.size()/sizeof(int)));
          retrieve_data(i.data(), i.node(), i.offset(), i.size(), 1);
        }
    }
  PRINTF(("ActiveMsgMemoryGrp::obtain_readwrite exiting\n"));
  return data;
}

void *
ActiveMsgMemoryGrp::obtain_readonly(distsize_t offset, int size)
{
  void *data = (void *) new char[size];
  PRINTF(("%d: ActiveMsgMemoryGrp::obtain_readonly:"
          "overall: offset = %d size = %d\n",
          me(), offset, size));
  MemoryIter i(data, offsets_, n());
  for (i.begin(offset, size); i.ready(); i.next()) {
      PRINTF(("%d: ActiveMsgMemoryGrp::obtain_readonly:working on:"
              "node = %d offset = %d size = %d\n",
              me(), i.node(), i.offset(), i.size()));
      if (i.node() == me()) {
          PRINTF(("%d: ActiveMsgMemoryGrp::obtain_readonly: local: "
                  "offset = %d size = %d\n", me(), i.offset(), i.size()));
          memcpy(i.data(), &data_[i.offset()], i.size());
        }
      else {
          PRINTF(("ActiveMsgMemoryGrp::obtain_readonly: node = %d, "
                  "int offset = %d, int size = %d\n",
                  i.node(), i.offset()/sizeof(int), i.size()/sizeof(int)));
          retrieve_data(i.data(), i.node(), i.offset(), i.size(), 0);
        }
    }
  return data;
}

void
ActiveMsgMemoryGrp::sum_reduction(double *data, distsize_t doffset, int dsize)
{
  distsize_t offset = doffset * sizeof(double);
  int size = dsize * sizeof(double);
  MemoryIter i(data, offsets_, n());
  for (i.begin(offset, size); i.ready(); i.next()) {
      if (i.node() == me()) {
          int chunkdsize = i.size()/sizeof(double);
          double *chunkdata = (double*) &data_[i.offset()];
          double *tmp = (double*) i.data();
          PRINTF(("%d: summing %d doubles from 0x%x to 0x%x\n",
                  me(), chunkdsize, tmp, chunkdata));
          obtain_local_lock(i.offset(), i.offset()+i.size());
          for (int j=0; j
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma interface
#endif

#ifndef _util_group_memamsg_h
#define _util_group_memamsg_h

#include 

#include 

namespace sc {
    
class MemoryDataRequest {
  public:
    enum { NData = 6 };
    enum Request { Deactivate, Sync, Retrieve, Replace, DoubleSum };
  private:
    int data_[NData];
  public:
    MemoryDataRequest() {}
    MemoryDataRequest(Request r, int node = 0, int offset = 0, int size = 0,
                      int lock = 0, int serial = 0);
    void assign(Request r, int node, int offset, int size,
                int lock, int serial);
    void *data() const { return (void *) data_; }
    int nbytes() const { return sizeof(int)*NData; }

    const char *request_string() const;

    MemoryDataRequest::Request request() const { return (Request) data_[0]; }
    int node() const { return data_[1]; }
    int offset() const { return data_[2]; }
    int size() const { return data_[3]; }
    int serial_number() const { return data_[4]; }
    int lock() const { return data_[5]; }

    int touches_data() const {return request()!=Deactivate&&request()!=Sync;}

    // Sync messages only define one datum besides type and node
    int reactivate() const { return data_[2]; }

    void operator =(const MemoryDataRequest &r);

    void print(const char* msg = 0, std::ostream & o = ExEnv::out0()) const;
};

class MemoryDataRequestQueue {
  public:
    enum { MaxDepth = 1024 };
  private:
    MemoryDataRequest q_[MaxDepth];
    int n_;
  public:
    MemoryDataRequestQueue(): n_(0) {}
    int n() const { return n_; }
    void push(MemoryDataRequest&);
    void pop(MemoryDataRequest&);

    MemoryDataRequest& operator[](int i) { return q_[i]; }
    void clear() { n_ = 0; }
};

/** The ActiveMsgMemoryGrp abstract class specializes the MsgMemoryGrp
class.  It uses active messages to implement global shared memory.  */
class ActiveMsgMemoryGrp : public MsgMemoryGrp {
  protected:
    char *data_;

    virtual void retrieve_data(void *, int node, int offset, int size,
                               int lock) = 0;
    virtual void replace_data(void *, int node, int offset, int size,
                              int unlock) = 0;
    virtual void sum_data(double *data, int node, int doffset, int dsize) = 0;
  public:
    ActiveMsgMemoryGrp(const Ref& msg);
    ActiveMsgMemoryGrp(const Ref&);
    ~ActiveMsgMemoryGrp();

    void set_localsize(size_t);
    void *localdata();

    void *obtain_writeonly(distsize_t offset, int size);
    void *obtain_readwrite(distsize_t offset, int size);
    void *obtain_readonly(distsize_t offset, int size);
    void release_readonly(void *data, distsize_t offset, int size);
    void release_writeonly(void *data, distsize_t offset, int size);
    void release_readwrite(void *data, distsize_t offset, int size);

    void sum_reduction(double *data, distsize_t doffset, int dsize);
    void sum_reduction_on_node(double *data, size_t doffset, int dsize,
                               int node = -1);

    void print(std::ostream &o = ExEnv::out0()) const;
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/memarmci.cc0000644001335200001440000001364510245263022017606 0ustar  cljanssusers//
// memarmci.cc
// based on memshm.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: SNL
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_group_memarmci_cc
#define _util_group_memarmci_cc

#ifdef __GNUC__
#pragma implementation
#endif

extern "C" {
#include 
}

#include 

#include 
#include 
#include 

using namespace sc;

static ClassDesc ARMCIMemoryGrp_cd(
  typeid(ARMCIMemoryGrp),"ARMCIMemoryGrp",1,"public RDMAMemoryGrp",
  0, create, 0);

ARMCIMemoryGrp::ARMCIMemoryGrp(const Ref& msg):
  RDMAMemoryGrp(msg)
{
  init();
}

ARMCIMemoryGrp::ARMCIMemoryGrp(const Ref& keyval):
  RDMAMemoryGrp(keyval)
{
  init();
}

void
ARMCIMemoryGrp::init()
{
  armci_lock_ = ThreadGrp::get_default_threadgrp()->new_lock();
  //debug_ = 1;
  all_data_ = 0;
  ARMCI_Init();
}

void
ARMCIMemoryGrp::finalize()
{
  set_localsize(0);
  ARMCI_Finalize();
}

void
ARMCIMemoryGrp::set_localsize(size_t localsize)
{
  ARMCI_AllFence();

  // this will initialize the offsets_ array
  RDMAMemoryGrp::set_localsize(localsize);

  if (all_data_) {
      ARMCI_Free(data_);
      delete[] all_data_;
      all_data_ = 0;
      data_ = 0;
      ARMCI_Destroy_mutexes();
    }

  if (localsize == 0) return;

  all_data_ = new void*[n()];
  int r;
  r = ARMCI_Malloc(all_data_, localsize);
  data_ = reinterpret_cast(all_data_[me()]);

  if (debug_) {
    for (int i=0; iclass_desc());
  return buf;
}

void
ARMCIMemoryGrp::free_local(void *data)
{
  ARMCI_Free_local(data);
}

ARMCIMemoryGrp::~ARMCIMemoryGrp()
{
  finalize();
}

void
ARMCIMemoryGrp::print(std::ostream &o) const
{
  RDMAMemoryGrp::print(o);
}

#endif

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/memarmci.h0000644001335200001440000000403507752641406017460 0ustar  cljanssusers//
// memarmci.h
// based on memshm.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: SNL
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma interface
#endif

#ifndef _util_group_memarmci_h
#define _util_group_memarmci_h

#include 

#include 

namespace sc {

/** The ARMCIMemoryGrp concrete class provides an implementation of
    MsgMemoryGrp.  It uses the ARMCI interface. */
class ARMCIMemoryGrp: public RDMAMemoryGrp {
  private:
    void **all_data_;
    void init();
    void finalize();
    Ref armci_lock_;
  public:
    ARMCIMemoryGrp(const Ref& msg);
    ARMCIMemoryGrp(const Ref&);
    ~ARMCIMemoryGrp();

    void set_localsize(size_t);

    void retrieve_data(void *, int node, int offset, int size, int lock);
    void replace_data(void *, int node, int offset, int size, int unlock);
    void sum_data(double *data, int node, int doffset, int dsize);

    void sync();
    void deactivate();

    void* malloc_local(size_t nbyte);
    void free_local(void *data);

    void print(std::ostream &o = ExEnv::out0()) const;
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/memiter.cc0000644001335200001440000000553707452522326017472 0ustar  cljanssusers//
// memiter.cc
//
// derived from memamsg.cc
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_group_memiter_cc
#define _util_group_memiter_cc

#ifdef __GNUC__
#pragma implementation
#endif

#include 

using namespace sc;

///////////////////////////////////////////////////////////////////////
// The MemoryIter class

int
MemoryIter::local(distsize_t offset, int size, int node)
{
  if (offset >= offsets_[node] && offset + size <= offsets_[node+1])
      return 1;
  return 0;
}

MemoryIter::MemoryIter(void *data,
                       distsize_t *offsets,
                       int n):
  offsets_(offsets),
  n_(n),
  data_(data),
  ready_(0)
{
}

void
MemoryIter::begin(distsize_t offset, int size)
{
  offset_ = offset;
  size_ = size;

  current_data_ = (char *) data_;

  distsize_t fence = offset + size;

  for (node_ = 0; node_ < n_; node_++) {
      if (offset_ < offsets_[node_ + 1]) {
          current_offset_ = distsize_to_size(offset_ - offsets_[node_]);
          if (fence <= offsets_[node_ + 1]) {
              current_size_ = size_;
            }
          else {
              current_size_ = distsize_to_size(offsets_[node_ + 1] - offset_);
            }
          ready_ = 1;
          return;
        }
    }

  // couldn't find the requested data, this is probably from an
  // invalid argument
  ready_ = 0;
}

void
MemoryIter::next()
{
  distsize_t fence = offset_ + size_;

  if (fence <= offsets_[node_ + 1]) {
      ready_ = 0;
    }
  else {
      node_++;
      current_data_ += current_size_;
      if (fence <= offsets_[node_ + 1]) {
          current_size_ = size_ - distsize_to_size(offsets_[node_] - offset_);
        }
      else {
          current_size_ = distsize_to_size(offsets_[node_+1]-offsets_[node_]);
        }
      current_offset_ = 0;
    }
}

#endif

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/memiter.h0000644001335200001440000000370407452522326017326 0ustar  cljanssusers//
// memiter.h
//
// derived from memasmg.cc
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma interface
#endif

#ifndef _util_group_memiter_h
#define _util_group_memiter_h

#include 

namespace sc {

class MemoryIter {
  private:
    distsize_t *offsets_;
    int n_;

    void *data_;

    char *current_data_;
    int current_size_;
    int current_offset_;
    int node_;

    int ready_;

    distsize_t offset_;
    int size_;
  public:
    MemoryIter(void *data, distsize_t *offsets, int n);

    // iteration control
    void begin(distsize_t offset, int size);
    int ready() { return ready_; }
    void next();

    // info about the current piece of data
    void *data() { return (void*) current_data_; }
    int node() { return node_; }
    int offset() { return current_offset_; }
    int size() { return current_size_; }

    // returns true if all data is local to node
    int local(distsize_t offset, int size, int node);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/memmsg.cc0000644001335200001440000000606207452522326017307 0ustar  cljanssusers//
// memmsg.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_group_memmsg_cc
#define _util_group_memmsg_cc

#ifdef __GNUC__
#pragma implementation
#endif

#include 

using namespace std;
using namespace sc;

static ClassDesc MsgMemoryGrp_cd(
  typeid(MsgMemoryGrp),"MsgMemoryGrp",1,"public MemoryGrp",
  0, 0, 0);

MsgMemoryGrp::MsgMemoryGrp(const Ref &msg)
{
  msg_ = msg;
  n_ = msg->n();
  me_ = msg->me();
}

MsgMemoryGrp::MsgMemoryGrp(const Ref &keyval):
  MemoryGrp(keyval)
{
  Ref msg; msg << keyval->describedclassvalue("message");
  if (msg.null()) {
      msg = MessageGrp::get_default_messagegrp();
    }
  if (msg.null()) {
      ExEnv::errn() << "MsgMemoryGrp(const Ref&): couldn't find MessageGrp"
           << endl;
      abort();
    }

  msg_ = msg;
  n_ = msg->n();
  me_ = msg->me();
}

MsgMemoryGrp::~MsgMemoryGrp()
{
}

void
MsgMemoryGrp::set_localsize(size_t localsize)
{
  delete[] offsets_;

  offsets_ = new distsize_t[n_ + 1];
  int *sizes = new int[n_];

  int i;
  for (i=0; isum(sizes, n_);

  offsets_[0] = 0;
  for (i=1; i<=n_; i++) {
      offsets_[i] = sizes[i-1] + offsets_[i-1];
      if (offsets_[i] < offsets_[i-1]) {
          ExEnv::errn() << "MsgMemoryGrp::set_localsize: distsize_t cannot handle biggest size" << endl;
          abort();
        }
    }

  delete[] sizes;
}

void
MsgMemoryGrp::sync()
{
  msg_->sync();
#if 0
  // debug code
  for (int i=0; i 1.e-12) {
                  cout << " " << i << " " << offset(me()) + j << " "
                       << setw(6)
                       << dat << endl;
                }
            }
        }
      cout.flush();
      msg_->sync();
    }
  // end debug code
#endif
}

#endif

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/memmsg.h0000644001335200001440000000305307452522326017146 0ustar  cljanssusers//
// memmsg.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma interface
#endif

#ifndef _util_group_memmsg_h
#define _util_group_memmsg_h

#include 
#include 

namespace sc {

/** A MsgMemoryGrp that initializes its data using a messagegrp. */
class MsgMemoryGrp: public MemoryGrp {

  protected:
    Ref msg_;
  public:
    MsgMemoryGrp(const Ref& msg);
    MsgMemoryGrp(const Ref& keyval);
    ~MsgMemoryGrp();
    void set_localsize(size_t localsize);

    void sync();
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/memmtmpi.cc0000644001335200001440000002767510161342725017656 0ustar  cljanssusers//
// memmtmpi.cc
// based on memmpi.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_group_memmtmpi_cc
#define _util_group_memmtmpi_cc

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 
#include 
#include 

#define MPICH_SKIP_MPICXX
#include 

using namespace std;

// Define this to use immediate mode.  This was added added to work
// around bugs in non-immediate mode optimizations in an MPI impl.
#undef USE_IMMEDIATE_MODE

namespace sc {

static const int dbufsize = 32768;

///////////////////////////////////////////////////////////////////////
// The MTMPIThread class

class MTMPIThread: public Thread {
  private:
    MTMPIMemoryGrp *mem_;
    int req_tag_;
    int tag_;
    unsigned int nreq_recd_;
    double chunk[dbufsize];
  public:
    MTMPIThread(MTMPIMemoryGrp *, int reqtype, int tag);
    void run();
    int run_one();
    unsigned int nreq_recd() { return nreq_recd_; }
    void set_nreq_recd(unsigned int val) { nreq_recd_ = val; }
};

MTMPIThread::MTMPIThread(MTMPIMemoryGrp *mem,
                         int reqtype, int tag)
{
  mem_ = mem;
  req_tag_ = reqtype;
  tag_ = tag;
  nreq_recd_ = 0;
}

void
MTMPIThread::run()
{
  while(run_one());
}

int
MTMPIThread::run_one()
{
  int i;
  int dsize;
  int dremain;
  int doffset;
  long l;
  MemoryDataRequest req;
  MPI_Status status;
#ifndef USE_IMMEDIATE_MODE
  MPI_Recv(req.data(),req.nbytes(),MPI_BYTE,MPI_ANY_SOURCE,
           req_tag_,mem_->comm_comm_,&status);
#else
  MPI_Request mpireq;
  MPI_Irecv(req.data(),req.nbytes(),MPI_BYTE,MPI_ANY_SOURCE,
           req_tag_,mem_->comm_comm_,&mpireq);
  MPI_Wait(&mpireq,&status);
#endif // USE_IMMEDIATE_MODE
  int rtag = req.serial_number();
  if (mem_->debug_) {
      mem_->print_lock_->lock();
      req.print("RECV",mem_->hout);
      mem_->print_lock_->unlock();
    }
  if (req.touches_data()) {
      assert(req.size() >= 0);
      if (req.offset()+req.size() > mem_->localsize()) {
          mem_->print_lock_->lock();
          req.print("BAD RECV");
          ExEnv::outn() << "mem_->localsize() = " << mem_->localsize() << endl;
          mem_->print_lock_->lock();
        }
      assert(req.offset()+req.size() <= mem_->localsize());
    }
  switch (req.request()) {
  case MemoryDataRequest::Deactivate:
      return 0;
  case MemoryDataRequest::Retrieve:
      nreq_recd_++;
      if (req.lock())
          mem_->obtain_local_lock(req.offset(), req.offset()+req.size());
      MPI_Send(&mem_->data_[req.offset()],req.size(),MPI_BYTE,
               req.node(),rtag,mem_->comp_comm_);
      break;
  case MemoryDataRequest::Replace:
      nreq_recd_++;
      // May be able to get rid of this MPI_Send - MLL
      MPI_Send(&tag_,1,MPI_INT,req.node(),rtag,mem_->comp_comm_);
      MPI_Recv(&mem_->data_[req.offset()],req.size(),MPI_BYTE,
               req.node(),tag_,mem_->comm_comm_,&status);
      if (req.lock())
          mem_->release_local_lock(req.offset(), req.offset()+req.size());
      break;
  case MemoryDataRequest::DoubleSum:
      nreq_recd_++;
//      MPI_Send(&tag_,1,MPI_INT,req.node(),rtag,mem_->comm_);
      dsize = req.size()/sizeof(double);
      dremain = dsize;
      doffset = req.offset()/sizeof(double);
      mem_->obtain_local_lock(req.offset(), req.offset()+req.size());
      while(dremain>0) {
          int dchunksize = dbufsize;
          if (dremain < dchunksize) dchunksize = dremain;
#ifndef USE_IMMEDIATE_MODE
          MPI_Recv(chunk,dchunksize,MPI_DOUBLE,
                   req.node(),rtag ,mem_->comm_comm_,&status);
#else
          MPI_Request mpireq;
          MPI_Irecv(chunk,dchunksize,MPI_DOUBLE,
                   req.node(),rtag ,mem_->comm_comm_,&mpireq);
          MPI_Wait(&mpireq,&status);
#endif // USE_IMMEDIATE_MODE
          double *source_data = &((double*)mem_->data_)[doffset];
          for (i=0; irelease_local_lock(req.offset(), req.offset()+req.size());
      break;
  default:
      mem_->print_lock_->lock();
      ExEnv::outn() << "MTMPIThread: bad memory data request" << endl;
      mem_->print_lock_->unlock();
      abort();
    }
  return 1;
}

///////////////////////////////////////////////////////////////////////
// The MTMPIMemoryGrp class

static ClassDesc MTMPIMemoryGrp_cd(
  typeid(MTMPIMemoryGrp),"MTMPIMemoryGrp",1,"public ActiveMsgMemoryGrp",
  0, create, 0);

MTMPIMemoryGrp::MTMPIMemoryGrp(const Ref& msg,
                               const Ref& th,
                               MPI_Comm comm):
  ActiveMsgMemoryGrp(msg)
{
  if (debug_) ExEnv::outn() << "MTMPIMemoryGrp CTOR entered" << endl;

  th_ = th;

  init_mtmpimg(comm,th_->nthread());
}

MTMPIMemoryGrp::MTMPIMemoryGrp(const Ref& keyval):
  ActiveMsgMemoryGrp(keyval)
{
  if (debug_) ExEnv::outn() << "MTMPIMemoryGrp keyval CTOR entered" << endl;

  th_ = ThreadGrp::get_default_threadgrp();

  KeyValValueint nthreaddef(th_->nthread());
  int nthread = keyval->intvalue("num_threads",nthreaddef);
  ExEnv::out0() << indent << "MTMPIMemoryGrp: num_threads = " << nthread << endl;

  init_mtmpimg(MPI_COMM_WORLD,nthread);
}

MTMPIMemoryGrp::~MTMPIMemoryGrp()
{
  deactivate();
  for (int i=0; inthread()-1; i++) {
      delete thread_[i];
    }
  delete[] thread_;
  delete[] nreq_sent_;
  delete[] nreq_sent_buf_;
}

void
MTMPIMemoryGrp::init_mtmpimg(MPI_Comm comm, int nthread)
{
  int i;
  active_ = 0;

  if (nthread < 2) nthread = 2;
  th_ = th_->clone(nthread);
  nthread = th_->nthread();

  if (debug_) {
      char name[256];
      sprintf(name, "mpqc.hand.%d", me());
      hout.open(name);
      sprintf(name, "mpqc.main.%d", me());
      mout.open(name);
    }

  MPI_Comm_dup(comm, &comp_comm_);
  MPI_Comm_dup(comm, &comm_comm_);

  MPI_Errhandler_set(comp_comm_, MPI_ERRORS_ARE_FATAL);
  MPI_Errhandler_set(comm_comm_, MPI_ERRORS_ARE_FATAL);

  serial_ = 0;
  req_tag_ = 15001;

  serial_lock_ = th_->new_lock();

  thread_ = new MTMPIThread*[nthread-1];
  th_->add_thread(0,0);
  for (i=1; iadd_thread(i,thread_[i-1]);
    }
  print_lock_ = th_->new_lock();

  nreq_sent_ = new unsigned int[n()];
  memset(nreq_sent_, 0, sizeof(unsigned int)*n());
  nreq_sent_buf_ = new unsigned int[n()];
}

int
MTMPIMemoryGrp::serial(int node)
{
  serial_lock_->lock();
  nreq_sent_[node]++;
  int r = serial_;
  serial_++;
  if (serial_ == req_tag_) serial_ = 0;
  serial_lock_->unlock();
  return r;
}

void
MTMPIMemoryGrp::retrieve_data(void *data, int node, int offset, int size,
                              int lock)
{
  MemoryDataRequest req(MemoryDataRequest::Retrieve,me(),offset,size,lock,
                        serial(node));
  int tag = req.serial_number();

  // send the request
  if (debug_) {
      print_lock_->lock();
      req.print("SEND",mout);
      print_lock_->unlock();
    }
  MPI_Send(req.data(),req.nbytes(),MPI_BYTE,node,req_tag_,comm_comm_);

  // receive the data
  MPI_Status status;
  MPI_Recv(data,size,MPI_BYTE,node,tag,comp_comm_,&status);
}

void
MTMPIMemoryGrp::replace_data(void *data, int node, int offset, int size,
                             int unlock)
{
  MemoryDataRequest req(MemoryDataRequest::Replace,me(),offset,size,unlock,
                        serial(node));
  int tag = req.serial_number();

  if (debug_) {
      print_lock_->lock();
      req.print("SEND",mout);
      print_lock_->unlock();
    }
  MPI_Send(req.data(),req.nbytes(),MPI_BYTE,node,req_tag_,comm_comm_);

  // wait for the go ahead message
  MPI_Status status;
  int rtag;
  MPI_Recv(&rtag,1,MPI_INT,node,tag,comp_comm_,&status);

  // send the data
  MPI_Send(data,size,MPI_BYTE,node,rtag,comm_comm_);
}

void
MTMPIMemoryGrp::sum_data(double *data, int node, int offset, int size)
{
  MemoryDataRequest req(MemoryDataRequest::DoubleSum,me(),offset,size,
                        0, serial(node));
  int tag = req.serial_number();

  // send the request
  if (debug_) {
      print_lock_->lock();
      req.print("SEND",mout);
      print_lock_->unlock();
    }
#ifndef USE_IMMEDIATE_MODE
  MPI_Send(req.data(),req.nbytes(),MPI_BYTE,node,req_tag_,comm_comm_);
#else
  MPI_Status status;
  MPI_Request mpireq;
  MPI_Isend(req.data(),req.nbytes(),MPI_BYTE,node,req_tag_,comm_comm_,&mpireq);
  MPI_Wait(&mpireq,&status);
#endif // USE_IMMEDIATE_MODE

  // wait for the go ahead message
//  MPI_Status status;
//  int rtag;
//  MPI_Recv(&rtag,1,MPI_INT,node,tag,comm_,&status);

  int dsize = size/sizeof(double);
  int dremain = dsize;
  int dcurrent = 0;
  while(dremain>0) {
      int dchunksize = dbufsize;
      if (dremain < dchunksize) dchunksize = dremain;
      // send the data
#ifndef USE_IMMEDIATE_MODE
      MPI_Send(&data[dcurrent],dchunksize,MPI_DOUBLE,
               node,tag,comm_comm_);
#else
      MPI_Request mpireq;
      MPI_Isend(&data[dcurrent],dchunksize,MPI_DOUBLE,
               node,tag,comm_comm_,&mpireq);
      MPI_Wait(&mpireq,&status);
#endif // USE_IMMEDIATE_MODE
      dcurrent += dchunksize;
      dremain -= dchunksize;
    }
}

void
MTMPIMemoryGrp::activate()
{
  // Only remote requests require the handler.  There are only remote
  // requests if there is more than one node.
  if (n() == 1) return;

  if (th_->nthread() < 2) {
      ExEnv::outn() << "MTMPIMemoryGrp didn't get enough threads" << endl;
      abort();
    }

  if (active_) return;
  active_ = 1;

  th_->start_threads();
}

void
MTMPIMemoryGrp::deactivate()
{
  if (!active_) return;
  active_ = 0;

  // send a shutdown message
  MemoryDataRequest req(MemoryDataRequest::Deactivate);
  if (debug_) {
      print_lock_->lock();
      req.print("SEND",mout);
      print_lock_->unlock();
    }
  for (int i=1; inthread(); i++) {
#ifndef USE_IMMEDIATE_MODE
      MPI_Send(req.data(),req.nbytes(),MPI_BYTE,me(),req_tag_,comm_comm_);
#else
      MPI_Request mpireq;
      MPI_Status status;
      MPI_Isend(req.data(),req.nbytes(),MPI_BYTE,me(),req_tag_,comm_comm_,&mpireq);
      MPI_Wait(&mpireq,&status);
#endif // USE_IMMEDIATE_MODE
    }

  // wait on the thread to shutdown
  th_->wait_threads();
}

void
MTMPIMemoryGrp::sync()
{
  if (active_) {
      MPI_Allreduce(nreq_sent_, nreq_sent_buf_,
                    n(), MPI_UNSIGNED, MPI_SUM, comm_comm_);
      deactivate();
      unsigned int nreq_recd = 0;
      for (int i=0; inthread()-1; i++) {
          nreq_recd += thread_[i]->nreq_recd();
          thread_[i]->set_nreq_recd(0);
        }
      int n_outstanding = nreq_sent_buf_[me()] - nreq_recd;
      for (int i=0; irun_one();
        }
      memset(nreq_sent_, 0, sizeof(unsigned int)*n());
      // Make sure processing of all outstanding requests is finished
      // before starting the next phase.
      MPI_Barrier(comm_comm_);
      activate();
    }
  else {
      MPI_Barrier(comm_comm_);
    }
}

#endif

/////////////////////////////////////////////////////////////////////////////

}

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/memmtmpi.h0000644001335200001440000000602310161342725017500 0ustar  cljanssusers//
// memmtmpi.h
// based on memmpi.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma interface
#endif

#ifndef _util_group_memmtmpi_h
#define _util_group_memmtmpi_h

#include 
#define MPICH_SKIP_MPICXX
#include 

#include 
#include 
#include 

namespace sc {

class MTMPIThread;

/** This MemoryGrp class requires a MT-safe MPI implementation.  The
default MessageGrp must be a MPIMessageGrp.  MPI must be safe with respect
to the default ThreadGrp.  Alternately, a MessageGrp and a ThreadGrp can be
passed to the constructor.  */
class MTMPIMemoryGrp: public ActiveMsgMemoryGrp {
  private:
    Ref th_;

    Ref serial_lock_;
    int serial_;
    int serial(int node);

    MPI_Comm comp_comm_;
    MPI_Comm comm_comm_;
    int req_tag_;

    int active_;

    unsigned int *nreq_sent_;
    unsigned int *nreq_sent_buf_;

    MTMPIThread **thread_;
    Ref print_lock_; // needed for debugging only
    std::ofstream hout; // handler out
    std::ofstream mout; // main thread out

    void init_mtmpimg(MPI_Comm comm, int nthreads);

    // parent class pure virtuals
    void retrieve_data(void *, int node, int offset, int size, int lock);
    void replace_data(void *, int node, int offset, int size, int unlock);
    void sum_data(double *data, int node, int doffset, int dsize);

    friend class MTMPIThread;
  public:
    /** Construct a MTMPIMemoryGrp given a MessageGrp, ThreadGrp, and
        an MPI communicator.  The communicator can be a subset of
        MPI_COMM_WORLD, in which case, the MessageGrp must refer to the
        same subset. */
    MTMPIMemoryGrp(const Ref& msg, const Ref &th,
                   MPI_Comm comm = MPI_COMM_WORLD);
    /** Construct a MTMPIMemoryGrp given a KeyVal input object. A
        fully thread safe MPI is needed (MPI_THREAD_MULTIPLE). */
    MTMPIMemoryGrp(const Ref &);
    ~MTMPIMemoryGrp();

    void activate();
    void deactivate();

    void sync();
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/memory.cc0000644001335200001440000002212110161342725017316 0ustar  cljanssusers//
// memory.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#ifdef HAVE_CONFIG_H
#include 
#endif

#include 
#include 
#include 

#include 

#ifdef HAVE_SYSV_IPC
#  include 
#  include 
#endif

#if defined(HAVE_MPI)
#  include 
#  include 
#endif

#if defined(HAVE_ARMCI)
#  include 
#endif

using namespace std;
using namespace sc;

//////////////////////////////////////////////////////////////////////
// MemoryGrpBuf template instantiations

#ifdef EXPLICIT_TEMPLATE_INSTANTIATION
template class MemoryGrpBuf;
template class MemoryGrpBuf;
template class MemoryGrpBuf;
template class MemoryGrpBuf;
#endif

//////////////////////////////////////////////////////////////////////
// MemoryGrp members

static ClassDesc MemoryGrp_cd(
  typeid(MemoryGrp),"MemoryGrp",1,"public DescribedClass",
  0, 0, 0);

MemoryGrp::MemoryGrp()
{
  debug_ = 0;

  offsets_ = 0;

  init_locks();
}

MemoryGrp::MemoryGrp(const Ref& keyval)
{
  debug_ = keyval->intvalue("debug");

  offsets_ = 0;

  init_locks();
}

MemoryGrp::~MemoryGrp()
{
  delete[] offsets_;
  delete[] locks_;
}

void
MemoryGrp::init_locks()
{
  Ref thgrp = ThreadGrp::get_default_threadgrp();
  nlock_ = 2 * thgrp->nthread();
  locks_ = new Ref[nlock_];
  for (int i=0; inew_lock();
}

MemoryGrp *
MemoryGrp::initial_memorygrp()
{
  int argc = 0;
  return initial_memorygrp(argc,0);
}

MemoryGrp *
MemoryGrp::initial_memorygrp(int &argc, char *argv[])
{
  MemoryGrp *grp = 0;

  char *keyval_string = 0;

  // see if a memory group is given on the command line
  if (argc && argv) {
      for (int i=0; i= argc) {
                  ExEnv::errn() << "-memorygrp must be following by an argument"
                       << endl;
                  abort();
                }
              keyval_string = argv[i];
              // move the memorygrp arguments to the end of argv
              int j;
              for (j=i+1; j strkv = new ParsedKeyVal();
      strkv->parse_string(keyval_string);
      Ref dc = strkv->describedclassvalue();
      grp = dynamic_cast(dc.pointer());
      if (dc.null()) {
          ExEnv::errn() << "initial_memorygrp: couldn't find a MemoryGrp in "
               << keyval_string << endl;
          abort();
        }
      else if (!grp) {
          ExEnv::errn() << "initial_memorygrp: wanted MemoryGrp but got "
               << dc->class_name() << endl;
          abort();
        }
      // prevent an accidental delete
      grp->reference();
      strkv = 0;
      dc = 0;
      // accidental delete not a problem anymore since all smart pointers
      // to grp are dead
      grp->dereference();
      return grp;
    }

  return grp;
}

void
MemoryGrp::activate()
{
}

void
MemoryGrp::deactivate()
{
}

void
MemoryGrp::print(ostream&o) const
{
  o << scprintf("MemoryGrp (node %d):\n", me());
  o << scprintf("%d: n = %d\n", me(), n());
  for (int i=0; i<=n_; i++) {
      o << scprintf("%d: offset[%d] = %5d\n", me(), i, offsets_[i]);
    }
}

void
MemoryGrp::sum_reduction(double *data, distsize_t doffset, int dlength)
{
  distsize_t offset = doffset * sizeof(double);
  int length = dlength * sizeof(double);

  if (offset + length > totalsize()) {
      ExEnv::errn() << "MemoryGrp::sum_reduction: arg out of range:"
                    << " offset = " << double(offset)
                    << " length = " << length
                    << " totalsize() = " << double(totalsize())
                    << endl;
      abort();
    }

  double *source_data = (double*) obtain_readwrite(offset, length);

  for (int i=0; i(data);
}

double*
MemoryGrp::malloc_local_double(size_t ndouble)
{
  return reinterpret_cast(malloc_local(ndouble*sizeof(double)));
}

void
MemoryGrp::free_local_double(double *data)
{
  free_local(data);
}

void
MemoryGrp::catchup()
{
  return;
}

void
MemoryGrp::obtain_local_lock(size_t start, size_t fence)
{
  distsize_t locked_region_size = 1 + localsize()/nlock_;
  int lstart = start/locked_region_size;
  int llast = fence/locked_region_size;
  for (int i=lstart; i<=llast; i++) {
      locks_[i]->lock();
    }
}

void
MemoryGrp::release_local_lock(size_t start, size_t fence)
{
  distsize_t locked_region_size = 1 + localsize()/nlock_;
  int lstart = start/locked_region_size;
  int llast = fence/locked_region_size;
  for (int i=lstart; i<=llast; i++) {
      locks_[i]->unlock();
    }
}

static Ref default_memorygrp;

void
MemoryGrp::set_default_memorygrp(const Ref& grp)
{
  default_memorygrp = grp;
}

MemoryGrp*
MemoryGrp::get_default_memorygrp()
{
  if (default_memorygrp.nonnull()) return default_memorygrp.pointer();

  Ref msg = MessageGrp::get_default_messagegrp();

#if defined(HAVE_MPI) && defined(DEFAULT_MTMPI)
  Ref thr = ThreadGrp::get_default_threadgrp();
  default_memorygrp = new MTMPIMemoryGrp(msg,thr);
  return default_memorygrp.pointer();
#endif

#if defined(DEFAULT_ARMCI)
  default_memorygrp = new ARMCIMemoryGrp(msg);
  return default_memorygrp.pointer();
#endif

  if (msg.null()) {
      ExEnv::errn() << scprintf("MemoryGrp::get_default_memorygrp: requires default MessageGrp if default behavior not configured\n");
      abort();
    }
#if defined(HAVE_MPI)
  else if (msg->class_desc() == ::class_desc()) {
      Ref thr = ThreadGrp::get_default_threadgrp();
      default_memorygrp = new MTMPIMemoryGrp(msg,thr);
      return default_memorygrp.pointer();
    }
#endif
#if defined(HAVE_ARMCI)
  else if (msg->class_desc() == ::class_desc()) {
      default_memorygrp = new ARMCIMemoryGrp(msg);
      return default_memorygrp.pointer();
    }
#endif
#ifdef HAVE_SYSV_IPC
  else if (msg->class_desc() == ::class_desc()) {
      default_memorygrp = new ShmMemoryGrp(msg);
      return default_memorygrp.pointer();
    }
#endif
  else if (msg->n() == 1) {
      default_memorygrp = new ProcMemoryGrp();
      return default_memorygrp.pointer();
    }
  else {
      ExEnv::errn() << scprintf("MemoryGrp::get_default_memorygrp: cannot create "
              "default for \"%s\"\n.", msg->class_name());
      abort();
    }

  if (default_memorygrp.null()) {
      ExEnv::err0() << scprintf("WARNING: MemoryGrp::get_default_memorygrp(): failed\n");
      default_memorygrp = new ProcMemoryGrp;
    }
  return default_memorygrp.pointer();
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/memory.h0000644001335200001440000003512007754301770017174 0ustar  cljanssusers//
// memory.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma interface
#endif

#ifndef _util_group_memory_h
#define _util_group_memory_h

#include 

#include 
#include 
#include 

namespace sc {

#if 0 // this can be used to catch accidental conversions to int
class distsize_t {
    friend size_t distsize_to_size(const distsize_t &a);
    friend distsize_t operator *(const int &a,const distsize_t &b);
    friend distsize_t operator +(const int &a,const distsize_t &b);
    friend distsize_t operator -(const int &a,const distsize_t &b);
    friend distsize_t operator /(const int &a,const distsize_t &b);
    friend distsize_t operator %(const int &a,const distsize_t &b);
    friend ostream& operator <<(ostream& o, const distsize_t &s);
  private:
    unsigned long long s;
  public:
    distsize_t(): s(999999999999999LL) {}
    distsize_t(int a): s(a) {}
    distsize_t(unsigned int a): s(a) {}
    distsize_t(unsigned long long a): s(a) {}
    distsize_t &operator =(const distsize_t &a)
        { s=a.s; return *this; }
    distsize_t &operator +=(const distsize_t &a)
        { s+=a.s; return *this; }
    distsize_t operator *(const distsize_t &a) const
        { return s*a.s; }
    distsize_t operator +(const distsize_t &a) const
        { return s+a.s; }
    distsize_t operator -(const distsize_t &a) const
        { return s-a.s; }
    distsize_t operator /(const distsize_t &a) const
        { return s/a.s; }
    distsize_t operator %(const distsize_t &a) const
        { return s%a.s; }
    bool operator <(const distsize_t &a) const
        { return s(const distsize_t &a) const
        { return s>a.s; }
    bool operator >=(const distsize_t &a) const
        { return s>=a.s; }
    bool operator ==(const distsize_t &a) const
        { return s==a.s; }
    distsize_t operator *(const int &a) const
        { return s*a; }
    distsize_t operator +(const int &a) const
        { return s+a; }
    distsize_t operator -(const int &a) const
        { return s-a; }
    distsize_t operator /(const int &a) const
        { return s/a; }
    distsize_t operator %(const int &a) const
        { return s%a; }
};
inline distsize_t operator *(const int &a,const distsize_t &b)
{ return a*b.s; }
inline distsize_t operator +(const int &a,const distsize_t &b)
{ return a+b.s; }
inline distsize_t operator -(const int &a,const distsize_t &b)
{ return a-b.s; }
inline distsize_t operator /(const int &a,const distsize_t &b)
{ return a/b.s; }
inline distsize_t operator %(const int &a,const distsize_t &b)
{ return a%b.s; }
inline ostream& operator <<(ostream& o, const distsize_t &s) { return o< *locks_;
    int nlock_;
 
    void init_locks();


  protected:
    // derived classes must fill in all these
    // ~MemoryGrp deletes the arrays
    int me_;
    int n_;
    distsize_t *offsets_; // offsets_[n_] is the fence for all data

    // set to nonzero for debugging information
    int debug_;

    void obtain_local_lock(size_t start, size_t fence);
    void release_local_lock(size_t start, size_t fence);
  public:
    MemoryGrp();
    MemoryGrp(const Ref&);
    virtual ~MemoryGrp();
    
    /// Returns who I am.
    int me() const { return me_; }
    /// Returns how many nodes there are.
    int n() const { return n_; }

    /** Set the size of locally held memory.
        When memory is accessed using a global offset counting
        starts at node 0 and proceeds up to node n() - 1. */
    virtual void set_localsize(size_t) = 0;
    /// Returns the amount of memory residing locally on me().
    size_t localsize() { return distsize_to_size(offsets_[me_+1]-offsets_[me_]); }
    /// Returns a pointer to the local data.
    virtual void *localdata() = 0;
    /// Returns the global offset to this node's memory.
    distsize_t localoffset() { return offsets_[me_]; }
    /// Returns the amount of memory residing on node.
    int size(int node)
        { return distsize_to_size(offsets_[node+1] - offsets_[node]); }
    /// Returns the global offset to node's memory.
    distsize_t offset(int node) { return offsets_[node]; }
    /// Returns the sum of all memory allocated on all nodes.
    distsize_t totalsize() { return offsets_[n_]; }

    /// Activate is called before the memory is to be used.
    virtual void activate();
    /// Deactivate is called after the memory has been used.
    virtual void deactivate();

    /// This gives write access to the memory location.  No locking is done.
    virtual void *obtain_writeonly(distsize_t offset, int size) = 0;
    /** Only one thread can have an unreleased obtain_readwrite at a time.
        The actual memory region locked can be larger than that requested.
        If the memory region is already locked this will block.  For this
        reason, data should be held as read/write for as short a time as
        possible. */
    virtual void *obtain_readwrite(distsize_t offset, int size) = 0;
    /// This gives read access to the memory location.  No locking is done.
    virtual void *obtain_readonly(distsize_t offset, int size) = 0;
    /// This is called when read access is no longer needed.
    virtual void release_readonly(void *data, distsize_t offset, int size) = 0;
    /// This is called when write access is no longer needed.
    virtual void release_writeonly(void *data, distsize_t offset, int size)=0;
    /** This is called when read/write access is no longer needed.
        The memory will be unlocked. */
    virtual void release_readwrite(void *data, distsize_t offset, int size)=0;

    virtual void sum_reduction(double *data, distsize_t doffset, int dsize);
    virtual void sum_reduction_on_node(double *data, size_t doffset, int dsize,
                                       int node = -1);

    /** Synchronizes all the nodes.  This is useful after remote memory
        writes to be certain that all of the writes have completed and the
        data can be accessed locally, for example. */
    virtual void sync() = 0;

    /** Allocate data that will be accessed locally only.  Using this
        for data that will be used for global operation can improve
        efficiency.  Data allocated in this way must be freed with
        free_local_double.  */
    virtual void* malloc_local(size_t nbyte);
    virtual double* malloc_local_double(size_t ndouble);

    /** Free data that was allocated with malloc_local_double. */
    virtual void free_local(void *data);
    virtual void free_local_double(double *data);

    /** Processes outstanding requests. Some memory group implementations
        don't have access to real shared memory or even active messages.
        Instead, requests are processed whenever certain memory group
        routines are called.  This can cause large latencies and buffer
        overflows.  If this is a problem, then the catchup member can be
        called to process all outstanding requests. */
    virtual void catchup();

    /// Prints out information about the object.
    virtual void print(std::ostream &o = ExEnv::out0()) const;

    /** Create a memory group.  This routine looks for a -memorygrp
        argument, and then the environmental variable MEMORYGRP to decide
        which specialization of MemoryGrp would be appropriate.  The
        argument to -memorygrp or the value of the environmental variable
        should be either string for a ParsedKeyVal constructor or a
        classname.  The default ThreadGrp and MessageGrp objects should be
        initialized before this is called. */
    static MemoryGrp* initial_memorygrp(int &argc, char** argv);
    static MemoryGrp* initial_memorygrp();
    /** The default memory group contains the primary memory group to
        be used by an application. */
    static void set_default_memorygrp(const Ref&);
    /** Returns the default memory group.  If the default memory
        group has not yet been set, then one is created.
        The particular specialization used is determined by
        configuration options and which specializations are being
        used for MessageGrp and ThreadGrp. */
    static MemoryGrp* get_default_memorygrp();
};


/** The MemoryGrpBuf class provides access to pieces of the
    global shared memory that have been obtained with MemoryGrp.
    MemoryGrpBuf is a template class that is parameterized on
    data_t.  All lengths and offsets of given in terms
    of sizeof(data_t). */
template 
class MemoryGrpBuf {
    Ref grp_;
    enum AccessType { None, Read, Write, ReadWrite };
    AccessType accesstype_;
    data_t *data_;
    distsize_t offset_;
    int length_;
  public:
    /** Creates a new MemoryGrpBuf given a MemoryGrp
        reference.  This is a template class parameterized on
        data_t. */
    MemoryGrpBuf(const Ref &);
    /** Request write only access to global memory at the global address
        offset and with size length.  Writing the same bit of memory twice
        without an intervening sync of the MemoryGrp will have undefined
        results. */
    data_t *writeonly(distsize_t offset, int length);
    /** Request read write access to global memory at the global address
        offset and with size length.  This will lock the memory it uses
        until release is called unless locking has been turned off in the
        MemoryGrp object. */
    data_t *readwrite(distsize_t offset, int length);
    /** Request read only access to global memory at the global address
        offset and with size length.  Writing to the
        specified region without an intervening sync of the MemoryGrp
        will have undefined results. */
    const data_t *readonly(distsize_t offset, int length);
    /** These behave like writeonly, readwrite, and readonly, except the
        offset is local to the node specified by node.  If node = -1, then
        the local node is used. */
    data_t *writeonly_on_node(size_t offset, int length, int node = -1);
    data_t *readwrite_on_node(size_t offset, int length, int node = -1);
    const data_t *readonly_on_node(size_t offset, int length, int node = -1);
    /** Release the access to the chunk of global memory that was obtained
        with writeonly, readwrite, readonly, writeonly_on_node,
        readwrite_on_node, and readonly_on_node. */
    void release();
    /// The length of the current bit of memory.
    int length() const { return length_; }
};

//////////////////////////////////////////////////////////////////////
// MemoryGrpBuf members

template 
MemoryGrpBuf::MemoryGrpBuf(const Ref & grp)
{
  grp_ = grp;
  accesstype_ = None;
}

template 
data_t *
MemoryGrpBuf::writeonly(distsize_t offset, int length)
{
  if (accesstype_ != None) release();
  data_ = (data_t *) grp_->obtain_writeonly(sizeof(data_t)*offset,
                                            sizeof(data_t)*length);
  offset_ = offset;
  length_ = length;
  accesstype_ = Write;
  return data_;
}

template 
data_t *
MemoryGrpBuf::readwrite(distsize_t offset, int length)
{
  if (accesstype_ != None) release();
  data_ = (data_t *) grp_->obtain_readwrite(sizeof(data_t)*offset,
                                            sizeof(data_t)*length);
  offset_ = offset;
  length_ = length;
  accesstype_ = ReadWrite;
  return data_;
}

template 
const data_t *
MemoryGrpBuf::readonly(distsize_t offset, int length)
{
  if (accesstype_ != None) release();
  data_ = (data_t *) grp_->obtain_readonly(sizeof(data_t)*offset,
                                           sizeof(data_t)*length);
  offset_ = offset;
  length_ = length;
  accesstype_ = Read;
  return data_;
}

template 
data_t *
MemoryGrpBuf::writeonly_on_node(size_t offset, int length, int node)
{
  if (node == -1) node = grp_->me();
  return writeonly(offset + grp_->offset(node)/sizeof(data_t), length);
}

template 
data_t *
MemoryGrpBuf::readwrite_on_node(size_t offset, int length, int node)
{
  if (node == -1) node = grp_->me();
  return readwrite(offset + grp_->offset(node)/sizeof(data_t), length);
}

template 
const data_t *
MemoryGrpBuf::readonly_on_node(size_t offset, int length, int node)
{
  if (node == -1) node = grp_->me();
  return readonly(offset + grp_->offset(node)/sizeof(data_t), length);
}

template 
void
MemoryGrpBuf::release()
{
  if (accesstype_ == Write)
      grp_->release_writeonly((data_t *)data_,
                              sizeof(data_t)*offset_, sizeof(data_t)*length_);
  if (accesstype_ == Read)
      grp_->release_readonly(data_, sizeof(data_t)*offset_,
                             sizeof(data_t)*length_);
  if (accesstype_ == ReadWrite)
      grp_->release_readwrite(data_, sizeof(data_t)*offset_,
                              sizeof(data_t)*length_);

  accesstype_ = None;
}

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/memproc.cc0000644001335200001440000000524007452522326017461 0ustar  cljanssusers//
// memproc.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_group_memproc_cc
#define _util_group_memproc_cc

#ifdef __GNUC__
#pragma implementation
#endif

#include 

using namespace sc;

static ClassDesc ProcMemoryGrp_cd(
  typeid(ProcMemoryGrp),"ProcMemoryGrp",1,"public MemoryGrp",
  0, create, 0);

ProcMemoryGrp::ProcMemoryGrp()
{
  data_ = 0;
  offsets_ = 0;
}

ProcMemoryGrp::ProcMemoryGrp(const Ref& keyval):
  MemoryGrp(keyval)
{
  data_ = 0;
  offsets_ = 0;
}

ProcMemoryGrp::~ProcMemoryGrp()
{
  delete[] data_;
}

void
ProcMemoryGrp::set_localsize(size_t localsize)
{
  delete[] offsets_;
  delete[] data_;
  offsets_ = new distsize_t[2];
  offsets_[0] = 0;
  offsets_[1] = localsize;
  n_ = 1;
  me_ = 0;
  data_ = new char[localsize];
}

void *
ProcMemoryGrp::localdata()
{
  return data_;
}

void *
ProcMemoryGrp::obtain_readwrite(distsize_t offset, int size)
{
  obtain_local_lock(offset-localoffset(), offset-localoffset()+size);
  return &data_[distsize_to_size(offset)];
}

void *
ProcMemoryGrp::obtain_readonly(distsize_t offset, int size)
{
  return &data_[distsize_to_size(offset)];
}

void *
ProcMemoryGrp::obtain_writeonly(distsize_t offset, int size)
{
  return &data_[distsize_to_size(offset)];
}

void
ProcMemoryGrp::release_readonly(void *data, distsize_t offset, int size)
{
}

void
ProcMemoryGrp::release_writeonly(void *data, distsize_t offset, int size)
{
}

void
ProcMemoryGrp::release_readwrite(void *data, distsize_t offset, int size)
{
  release_local_lock(offset-localoffset(), offset-localoffset()+size);
}

void
ProcMemoryGrp::sync()
{
}

#endif

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/memproc.h0000644001335200001440000000365007620332025017316 0ustar  cljanssusers//
// memproc.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma interface
#endif

#ifndef _util_group_memproc_h
#define _util_group_memproc_h

#include 

#include 

namespace sc {

/** The ProcMemoryGrp concrete class provides an implementation of
MemoryGrp for a single processor. */
class ProcMemoryGrp: public MemoryGrp {
  private:
    char *data_;
  public:
    ProcMemoryGrp();
    ProcMemoryGrp(const Ref&);
    ~ProcMemoryGrp();

    void set_localsize(size_t);
    void *localdata();

    void *obtain_readwrite(distsize_t offset, int size);
    void *obtain_readonly(distsize_t offset, int size);
    void *obtain_writeonly(distsize_t offset, int size);
    void release_readonly(void *data, distsize_t offset, int size);
    void release_writeonly(void *data, distsize_t offset, int size);
    void release_readwrite(void *data, distsize_t offset, int size);

    void sync();
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/memrdma.cc0000644001335200001440000001517010245263022017431 0ustar  cljanssusers//
// memrdma.cc
// Based on memamsg.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_group_memrdma_cc
#define _util_group_memrdma_cc

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

#ifdef HAVE_HRECV
#  define DISABLE do { masktrap(1); ExEnv::outn().flush(); } while(0)
#  define ENABLE do { ExEnv::outn().flush(); masktrap(0); } while(0)
   extern "C" {
       long masktrap(long state);
     }
#else
#  define DISABLE ExEnv::outn().flush()
#  define ENABLE ExEnv::outn().flush()
#endif

#define PRINTF(args) do { DISABLE; \
                          ExEnv::outn() << scprintf args ; \
                          ExEnv::outn().flush(); \
                          ENABLE; \
                         } while(0)

#undef PRINTF
#define PRINTF(args)

///////////////////////////////////////////////////////////////////////
// Members for RDMAMemoryGrp

static ClassDesc RDMAMemoryGrp_cd(
  typeid(RDMAMemoryGrp),"RDMAMemoryGrp",1,"public MsgMemoryGrp",
  0, 0, 0);

RDMAMemoryGrp::RDMAMemoryGrp(const Ref& msg):
  MsgMemoryGrp(msg)
{
  data_ = 0;
  default_pool_size_ = 1000000;
}

RDMAMemoryGrp::RDMAMemoryGrp(const Ref& keyval):
  MsgMemoryGrp(keyval)
{
  data_ = 0;
  default_pool_size_ = 1000000;
}

void*
RDMAMemoryGrp::malloc_region(size_t nbyte)
{
  void *data = 0;
  for (int i=0; data==0 && iallocate(nbyte);
    }
  if (data == 0) {
      if (default_pool_size_ < nbyte) default_pool_size_ = nbyte * 2;
      else if (pools_.size() > 4) default_pool_size_ *= 2;
      void *pooldata = malloc_local(default_pool_size_);
      Pool *pool = new(pooldata) Pool(default_pool_size_);
      pools_.push_back(pool);
      data = pool->allocate(nbyte);
    }
  return data;
}

void
RDMAMemoryGrp::free_region(void*data)
{
  char *cdata = reinterpret_cast(data);
  for (int i=0; i(pools_[i]);
      if (cdata > pstart && cdata < &pstart[pools_[i]->size()]) {
          pools_[i]->release(data);
          return;
        }
    }
  throw ProgrammingError("could not find data to release in a Pool",
                         __FILE__, __LINE__, this->class_desc());
}

void
RDMAMemoryGrp::set_localsize(size_t localsize)
{
  for (int i=0; i
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma interface
#endif

#ifndef _util_group_memrdma_h
#define _util_group_memrdma_h

#include 
#include 

#include 
#include 

namespace sc {

/** The RDMAMemoryGrp abstract class specializes the MsgMemoryGrp
class.  It uses RDMA to implement global shared memory.  */
class RDMAMemoryGrp : public MsgMemoryGrp {
  protected:
    char *data_;

    virtual void retrieve_data(void *, int node, int offset, int size,
                               int lock) = 0;
    virtual void replace_data(void *, int node, int offset, int size,
                              int unlock) = 0;
    virtual void sum_data(double *data, int node, int doffset, int dsize) = 0;

    std::vector pools_;
    size_t default_pool_size_;
    void* malloc_region(size_t nbyte);
    void free_region(void*);
  public:
    RDMAMemoryGrp(const Ref& msg);
    RDMAMemoryGrp(const Ref&);
    ~RDMAMemoryGrp();

    void *localdata();

    void set_localsize(size_t localsize);

    void *obtain_writeonly(distsize_t offset, int size);
    void *obtain_readwrite(distsize_t offset, int size);
    void *obtain_readonly(distsize_t offset, int size);
    void release_readonly(void *data, distsize_t offset, int size);
    void release_writeonly(void *data, distsize_t offset, int size);
    void release_readwrite(void *data, distsize_t offset, int size);

    void sum_reduction(double *data, distsize_t doffset, int dsize);
    void sum_reduction_on_node(double *data, size_t doffset, int dsize,
                               int node = -1);

    void print(std::ostream &o = ExEnv::out0()) const;
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/memshm.cc0000644001335200001440000003154207452522326017311 0ustar  cljanssusers//
// memshm.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_group_memshm_cc
#define _util_group_memshm_cc

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

#ifndef SHMMAX
// glibc 2.0.3 isn't defining SHMMAX so make set it here
#  ifdef __linux__
#    define SHMMAX 0x1000000
#  else
#    define SHMMAX INT_MAX
#  endif
#endif

#ifndef SHMMIN
#define SHMMIN 1
#endif

#ifndef SIMPLE_LOCK
#define SIMPLE_LOCK 1
#endif

#undef DEBUG

static ClassDesc ShmMemoryGrp_cd(
  typeid(ShmMemoryGrp),"ShmMemoryGrp",1,"public MsgMemoryGrp",
  0, create, 0);

ShmMemoryGrp::ShmMemoryGrp(const Ref& msg):
  MsgMemoryGrp(msg)
{
  update_ = 0;
  data_ = 0;
  memory_ = 0;
  pool_ = 0;
  rangelock_ = 0;
  nregion_ = 0;
  shmid_ = 0;
  attach_address_ = 0;
}

ShmMemoryGrp::ShmMemoryGrp(const Ref& keyval):
  MsgMemoryGrp(keyval)
{
  update_ = 0;
  data_ = 0;
  memory_ = 0;
  pool_ = 0;
  rangelock_ = 0;
  nregion_ = 0;
  shmid_ = 0;
  attach_address_ = 0;
}

int
ShmMemoryGrp::attach_memory(void *ataddress, int size)
{
  int i;
  int fail = 0;
  int isize;
  int rsize = size;
  for (i=0; i0; i++,rsize-=isize) {
      isize = rsize;
      if (isize > SHMMAX) isize = SHMMAX;
      else if (isize < SHMMIN) isize = SHMMIN;
      if (debug_) {
          ExEnv::outn() << me() << ": ";
          ExEnv::outn() << "ShmMemoryGrp: attaching segment with "
               << isize << " bytes at address " << (void*)ataddress
               << " on node " << me()
               << endl;
        }
      attach_address_[i] = shmat(shmid_[i],(SHMTYPE)ataddress,0);
      if (debug_) {
          ExEnv::outn() << me() << ": ";
          ExEnv::outn() << "ShmMemoryGrp: got address "
               << (void*)attach_address_[i]
               << " on node " << me()
               << endl;
        }
      if (attach_address_[i] == 0
          || attach_address_[i] == (void*) -1
          || ataddress && attach_address_[i] != ataddress) {
          //ExEnv::outn() << "ShmMemoryGrp: shmat: problem attaching using address: "
          //     << " " << (void*) ataddress
          //     << ": got address: "
          //     << (void*) attach_address_[i]
          //     << " on node " << me()
          //     << endl;
          fail = 1;
        }
      ataddress = (void*)((char*)(attach_address_[i]) + isize);
    }

  memory_ = (void*) attach_address_[0];

  if (fail) detach_memory();

  return fail;
}

void
ShmMemoryGrp::detach_memory()
{
  int i;
  for (i=0; i0; i++,rsize-=isize) {
          isize = rsize;
          if (isize > SHMMAX) isize = SHMMAX;
          else if (isize < SHMMIN) isize = SHMMIN;
          if (debug_) {
              ExEnv::outn() << me() << ": ";
              ExEnv::outn() << "ShmMemoryGrp: getting segment with " << isize
                   << " bytes" << endl;
            }
          shmid_[i] = shmget(IPC_PRIVATE, isize, IPC_CREAT | SHM_R | SHM_W);
          if (shmid_[i] == -1) {
              ExEnv::outn() << me() << ": ";
              ExEnv::outn() << "ShmMemoryGrp: shmget failed for "
                   << isize << " bytes: "
                   << strerror(errno) << endl;
              abort();
            }
        }
    }

  if (me() == 0) {
      lock_.initialize();
      lock_ = 1;
      char * stringrep = lock_.stringrep();
      int length = strlen(stringrep) + 1;
      msg_->bcast(&length, 1);
      msg_->bcast(stringrep, length);
#ifdef DEBUG
      ExEnv::outn() << scprintf("%d: sent initialize string of \"%s\" (%d)\n",
                       me(), stringrep, length);
      ExEnv::outn().flush();
#endif // DEBUG
      delete[] stringrep;
      for (i=0; ibcast(&length, 1);
          msg_->bcast(stringrep, length);
#ifdef DEBUG
          ExEnv::outn() << scprintf("%d: sent initialize string of \"%s\" (%d) for %d\n",
                           me(), stringrep, length, i);
          ExEnv::outn().flush();
#endif // DEBUG
          delete[] stringrep;
        }
    }
  else {
      int length;
      msg_->bcast(&length, 1);
      char * stringrep = new char[length];
      msg_->bcast(stringrep, length);
#ifdef DEBUG
      ExEnv::outn() << scprintf("%d: got initialize string of \"%s\" (%d)\n",
                       me(), stringrep, length);
      ExEnv::outn().flush();
#endif // DEBUG
      lock_.initialize(stringrep);
      delete[] stringrep;
      for (i=0; ibcast(&length, 1);
          stringrep = new char[length];
          msg_->bcast(stringrep, length);
#ifdef DEBUG
          ExEnv::outn() << scprintf("%d: got initialize string of \"%s\" (%d) for %d\n",
                           me(), stringrep, length, i);
          ExEnv::outn().flush();
#endif // DEBUG
          update_[i].initialize(stringrep);
          delete[] stringrep;
        }
    }

  // get an initial starting address on node 0
  int ntry = 20;
  int itry;
  void *address;
  if (me() == 0) {
      address = 0;
      itry = 0;
      while (attach_memory(address,size) && itry < ntry) {
          if (address == 0) address = memory_;
          else address = (void*) &((char*)address)[0x1000000];
          itry++;
        }
      if (itry == ntry) {
          ExEnv::errn() << "ShmMemoryGrp: ntry exhausted on node 0" << endl;
          abort();
        }
      // detach again, since we all try together below
      detach_memory();
    }

  msg_->bcast(shmid_, nregion_);
  msg_->raw_bcast((void*)&memory_, sizeof(void*));

  address = memory_;
  itry = 0;
  int fail;
  do {
      fail = attach_memory(address,size);
      msg_->max(fail);
      if (fail) {
          detach_memory();
        }
      address = (void*) &((char*)address)[0x1000000];
      itry++;
    } while(fail && itry < ntry);
  if (itry == ntry) {
      ExEnv::errn() << "ShmMemoryGrp: ntry exhausted on node " << me()
           << " on joint attach phase" << endl;
      abort();
    }

  if (me() == 0) {
      // initialize the pool
      pool_ = new(memory_) Pool(poolallocation);
      rangelock_ = new(pool_->allocate(sizeof(RangeLock))) RangeLock(pool_);
    }

  msg_->raw_bcast((void*)&pool_, sizeof(void*));
  msg_->raw_bcast((void*)&rangelock_, sizeof(void*));

  if (debug_) {
      ExEnv::outn() << scprintf("%d: memory_ = 0x%x shmid_[0] = %d\n",
                       me(), memory_, shmid_[0]);
    }

  data_ = (void *) &((char*)memory_)[poolallocation];
}

void *
ShmMemoryGrp::localdata()
{
  return &((char*)data_)[distsize_to_size(localoffset())];
}

void
ShmMemoryGrp::cleanup()
{

  if (memory_) {
      for (int i=0; isync();

      if (me() == 0) {
          for (int i=0; inreference() = %d\n", msg_->nreference());
  ExEnv::outn().flush();
#endif // DEBUG
  msg_ = 0;
}

void *
ShmMemoryGrp::obtain_readwrite(distsize_t offset, int size)
{
  if (offset + size > totalsize()) {
      ExEnv::errn() << scprintf("ShmMemoryGrp::obtain_readwrite: arg out of range\n");
      abort();
    }

#if SIMPLE_LOCK
  obtain_lock();
#else // SIMPLE_LOCK
#ifdef DEBUG
  ExEnv::outn() << scprintf("%d: clear_release_count\n", me());
  ExEnv::outn().flush();
#endif // DEBUG
  clear_release_count();
#ifdef DEBUG
  ExEnv::outn() << scprintf("%d: obtain_lock\n", me());
  ExEnv::outn().flush();
#endif // DEBUG
  obtain_lock();
#ifdef DEBUG
  ExEnv::outn() << scprintf("%d: checkeq\n", me());
  ExEnv::outn().flush();
#endif
  while (!rangelock_->checkeq(offset, offset + size, 0)) {
#ifdef DEBUG
      ExEnv::outn() << scprintf("%d: range not zero -- waiting for release\n", me());
      ExEnv::outn().flush();
#endif // DEBUG
      //rangelock_->print();
      release_lock();
      wait_for_release();
      obtain_lock();
    }
  rangelock_->decrement(offset, offset + size);
#ifdef DEBUG
  ExEnv::outn() << scprintf("%d: after obtain write\n", me());
  ExEnv::outn().flush();
  //rangelock_->print();
#endif // DEBUG
  release_lock();
#endif // SIMPLE_LOCK

  return &((char*)data_)[distsize_to_size(offset)];
}

void *
ShmMemoryGrp::obtain_readonly(distsize_t offset, int size)
{
  if (offset + size > totalsize()) {
      ExEnv::errn() << scprintf("ShmMemoryGrp::obtain_readonly: arg out of range\n");
      abort();
    }

  return &((char*)data_)[distsize_to_size(offset)];
}

void *
ShmMemoryGrp::obtain_writeonly(distsize_t offset, int size)
{
  if (offset + size > totalsize()) {
      ExEnv::errn() << scprintf("ShmMemoryGrp::obtain_writeonly: arg out of range\n");
      abort();
    }

  return &((char*)data_)[distsize_to_size(offset)];
}

void
ShmMemoryGrp::release_readonly(void *data, distsize_t offset, int size)
{
}

void
ShmMemoryGrp::release_writeonly(void *data, distsize_t offset, int size)
{
}

void
ShmMemoryGrp::release_readwrite(void *data, distsize_t offset, int size)
{
#if SIMPLE_LOCK
  release_lock();
#else // SIMPLE_LOCK
  obtain_lock();
  rangelock_->increment(offset, offset + size);
  note_release();
#ifdef DEBUG
  ExEnv::outn() << scprintf("%d: after release write\n", me());
  //rangelock_->print();
  ExEnv::outn().flush();
#endif // DEBUG
  release_lock();
#endif // SIMPLE_LOCK
}

void
ShmMemoryGrp::obtain_lock()
{
#ifdef DEBUG
  ExEnv::outn() << scprintf("%d: lock val = %d\n", me(), lock_.val());
  ExEnv::outn().flush();
#endif // DEBUG
  lock_--;
#ifdef DEBUG
  ExEnv::outn() << scprintf("%d: lock decremented\n", me());
  ExEnv::outn().flush();
#endif // DEBUG
}

void
ShmMemoryGrp::release_lock()
{
  lock_++;
#ifdef DEBUG
  ExEnv::outn() << scprintf("%d: incremented lock\n", me());
  ExEnv::outn().flush();
#endif // DEBUG
}

void
ShmMemoryGrp::note_release()
{
  for (int i=0; i
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma interface
#endif

#ifndef _util_group_memshm_h
#define _util_group_memshm_h

#include 
#include 
#include 
#include 

#include 
#include 

#include 

namespace sc {

/** The ShmMemoryGrp concrete class provides an implementation of
MsgMemoryGrp.  It uses SYSV IPC to provided shared memory in a system that
provide shared memory in hardware.  It is very fast and reliable. */
class ShmMemoryGrp: public MsgMemoryGrp {
  private:
    int nregion_;
    int *shmid_;
    void **attach_address_;
    GlobalCounter lock_;
    GlobalCounter *update_;
    void *data_;
    void *memory_;
    Pool *pool_;
    RangeLock *rangelock_; // the locks_ member of the base class is ignored

    void clear_release_count();
    void wait_for_release();
    void note_release();
    void obtain_lock();
    void release_lock();

    void cleanup();
    int attach_memory(void *ataddress, int size);
    void detach_memory();
  public:
    ShmMemoryGrp(const Ref& msg);
    ShmMemoryGrp(const Ref&);
    ~ShmMemoryGrp();

    void set_localsize(size_t);
    void *localdata();

    void *obtain_readwrite(distsize_t offset, int size);
    void *obtain_readonly(distsize_t offset, int size);
    void *obtain_writeonly(distsize_t offset, int size);
    void release_readonly(void *data, distsize_t offset, int size);
    void release_writeonly(void *data, distsize_t offset, int size);
    void release_readwrite(void *data, distsize_t offset, int size);

    void print(std::ostream &o = ExEnv::out0()) const;
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/memtest.cc0000644001335200001440000002631310245263022017466 0ustar  cljanssusers//
// memtest.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#ifdef HAVE_NX
#  include 
#endif

using namespace std;
using namespace sc;

// Force linkages:
//#ifndef __PIC__
#ifdef HAVE_SYSV_IPC
#   include 
    static ForceLink fl0;
#endif
#ifdef HAVE_MPI
#   include 
#   include 
    static ForceLink fl2;
    static ForceLink fl3;
#endif
//#endif

#include 
static const char * (sc::SCException::*force_except_link)() const
    = &sc::SCException::description;

// this is needed for debugging
#ifdef HAVE_NX
extern "C" {
#include 
}
#endif // HAVE_NX

#ifdef HAVE_HRECV
#  define DISABLE do { masktrap(1); cout.flush(); } while(0)
#  define ENABLE do { cout.flush(); masktrap(0); } while(0)
   extern "C" {
       long masktrap(long state);
     }
#else
#  define DISABLE
#  define ENABLE
#endif

#define PRINTF(args) do { DISABLE; \
                          cout << scprintf args; \
                          cout.flush(); \
                          ENABLE; \
                         } while(0)

void do_simple_tests(const Ref&,const Ref&);
void do_int_tests(const Ref&,const Ref&);
void do_double_tests(const Ref&,const Ref&);
void do_double2_tests(const Ref&,const Ref&);

int
main(int argc, char**argv)
{
  Ref msg = MessageGrp::initial_messagegrp(argc, argv);

  const char* input = SRCDIR "/memtest.in";
  Ref keyval = new ParsedKeyVal(input);

  if (msg.null()) {
      const char* keyword = "message";

      if (argc >= 2) input = argv[1];
      if (argc >= 3) keyword = argv[2];

      msg << keyval->describedclassvalue(keyword);

      if (msg.null()) {
          cerr << scprintf("Couldn't initialize MessageGrp\n");
          abort();
        }
    }

// This causes problems for automated testing:
//   // now set up the debugger
//   Ref debugger;
//   debugger << keyval->describedclassvalue(":debug");
//   if (debugger.nonnull()) {
//     debugger->set_exec(argv[0]);
//     debugger->set_prefix(msg->me());
//   }

  keyval = 0;

  msg->sync();

  MessageGrp::set_default_messagegrp(msg);

  Ref mem = MemoryGrp::initial_memorygrp(argc, argv);
  if (mem.nonnull())
    MemoryGrp::set_default_memorygrp(mem);
  else
    mem = MemoryGrp::get_default_memorygrp();

  do_simple_tests(msg, mem);

  do_double_tests(msg, mem);
  do_double2_tests(msg, mem);

  do_int_tests(msg, mem);

  return 0;
}

void
do_simple_tests(const Ref&msg,
                const Ref&mem)
{
  mem->set_localsize(8);

  cout << scprintf("Using memory group \"%s\".\n", mem->class_name());

  mem->sync();
  mem->set_localsize(0);
}

void
do_int_tests(const Ref&msg,
             const Ref&mem)
{
  const int intbufsize = 10;

  mem->set_localsize(intbufsize*sizeof(int));

  cout << scprintf("Using memory group \"%s\".\n", mem->class_name());

  //sleep(1);
  cout.flush();
  cout << scprintf("111111111111111111111111111111111\n");
  cout.flush();
  //sleep(1);

  mem->sync();

  //sleep(1);
  cout.flush();
  cout << scprintf("222222222222222222222222222222222\n");
  cout.flush();
  //sleep(1);

  //mem->deactivate();
  //sleep(1);
  cout.flush();
  cout << scprintf("333333333333333333333333333333333\n");
  cout.flush();
  //sleep(1);
  //mem = 0;
  //return;

  PRINTF(("creating MemoryGrpBuf\n"));

  MemoryGrpBuf buf(mem);

  PRINTF(("%d: obtaining writelock\n", mem->me()));
  int *data = buf.writeonly(0, intbufsize);
  PRINTF(("%d: releasing writelock\n", mem->me()));
  int i;
  for (i=0; ime()));
  const int *cdata = buf.readonly(0, intbufsize);
  PRINTF(("%d: releasing readlock\n", mem->me()));
  buf.release();

//   if (mem->me() == 0) {
//       cdata = buf.readonly(0, intbufsize);
//       for (i=0; ime()));
  mem->sync();
  PRINTF(("---------------------------------------------------------\n"));
  mem->sync();
  PRINTF(("%d: done syncing\n", mem->me()));

  if (mem->me() == 0 || mem->me() == 1) {
      int start[2];
      int length[2];
      start[0] = 0;
      length[0] = intbufsize/2;
      start[1] = length[0];
      length[1] = intbufsize - length[0];
      data = buf.readwrite(start[mem->me()], length[mem->me()]);
      PRINTF(("%d: adding %d to [%d, %d)\n",
              mem->me(), 10 * (mem->me()+1),
              start[mem->me()], start[mem->me()]+length[mem->me()]));
      for (i=0; ime() + 1);
        }
      buf.release();
      mem->sync();
      PRINTF(("------------------------------------------------------\n"));
      mem->sync();
      data = buf.readwrite(start[1-mem->me()], length[1-mem->me()]);
      PRINTF(("%d: adding %d to [%d, %d)\n",
              mem->me(), 100 * (mem->me()+1),
              start[1-mem->me()], start[1-mem->me()]+length[1-mem->me()]));
      for (i=0; ime() + 1);
        }
      buf.release();
      mem->sync();
      PRINTF(("------------------------------------------------------\n"));
      mem->sync();
    }
  else {
      mem->sync();
      PRINTF(("------------------------------------------------------\n"));
      mem->sync();
      mem->sync();
      PRINTF(("------------------------------------------------------\n"));
      mem->sync();
   }

  if (mem->me() == 0) {
      cdata = buf.readonly(0, intbufsize);
      for (i=0; ime()));
  mem->sync();
  PRINTF(("---------------------------------------------------------\n"));
  mem->sync();

  PRINTF(("%d: exiting\n", mem->me()));
  PRINTF(("%d: syncing\n", mem->me()));
  mem->sync();
  PRINTF(("==========================================================\n"));
  mem->sync();

  mem->set_localsize(0);
}

void
do_double_tests(const Ref&msg,
                const Ref&mem)
{
  PRINTF(("double tests entered\n"));

  int i,j;

  const int doublebufsize = 4;

  mem->set_localsize(doublebufsize*sizeof(double));

  cout << scprintf("Using memory group \"%s\".\n", mem->class_name());

  mem->sync();

  MemoryGrpBuf dbuf(mem);

  PRINTF(("%d: double tests mem = 0x%x\n", mem->me(), mem.pointer()));

  double factor = 1.0;
  for (i=0; ime(); i++) factor *= 10.0;

  PRINTF(("%d: setting 5th digit\n", mem->me()));

  double *data = dbuf.writeonly_on_node(0, doublebufsize);
  for (i=0; ime()+1) + 100000.0 * i;
    }
  dbuf.release();

  PRINTF(("%d: 5th digit set\n", mem->me()));

  double contrib[doublebufsize];
  for (i=0; ime()+1) * factor;
    }

  mem->sync();
  PRINTF(("---------------------------------------------------------\n"));
  mem->sync();

  PRINTF(("%d: starting sum reduction\n", mem->me()));

  for (i=0; in(); i++) {
      mem->sum_reduction_on_node(contrib, mem->me(),
                                 doublebufsize-mem->me(),
                                 i);
    }

  PRINTF(("%d: done with sum reduction\n", mem->me()));

  mem->sync();
  PRINTF(("---------------------------------------------------------\n"));
  mem->sync();

  for (i=0; in(); i++) {
      mem->sync();
      if (i==mem->me()) {
          const double *cdata = dbuf.readonly_on_node(0, doublebufsize);
          for (j=0; jsync();
  PRINTF(("---------------------------------------------------------\n"));
  mem->sync();

  for (i=0; in(); i++) {
      mem->sync();
      if (i==mem->me()) {
          const double *cdata = dbuf.readonly(0, doublebufsize*mem->n());
          for (j=0; jn(); j++) {
              PRINTF(("%2d: data[%2d] = %12.1f\n", i, j, cdata[j]));
            }
          dbuf.release();
        }
    }

  mem->sync();
  PRINTF(("==========================================================\n"));
  mem->sync();

  mem->set_localsize(0);
}

void
do_double2_tests(const Ref&msg,
                 const Ref&mem)
{
  PRINTF(("double2 tests entered\n"));

  int i,j;

  const int doublebufsize = 4;
  mem->set_localsize(doublebufsize*sizeof(double));
  cout << scprintf("Using memory group \"%s\".\n", mem->class_name());

  mem->sync();

  MemoryGrpBuf dbuf(mem);

  double *data = dbuf.writeonly_on_node(0, doublebufsize);
  for (i=0; ime() + 1)%mem->n();

  double contrib[doublebufsize];
  for (i=0; ime()/200.0;
    }

  mem->sync();
  PRINTF(("---------------------------------------------------------\n"));
  mem->sync();

  PRINTF(("%d: starting sum reduction\n", mem->me()));

  for (i=0; i<200; i++) {
      mem->sum_reduction_on_node(contrib, 0,
                                 doublebufsize,
                                 target);
    }

  PRINTF(("%d: done with sum reduction\n", mem->me()));

  mem->sync();
  PRINTF(("---------------------------------------------------------\n"));
  mem->sync();

  for (i=0; in(); i++) {
      mem->sync();
      if (i==mem->me()) {
          const double *cdata = dbuf.readonly(0, doublebufsize*mem->n());
          for (j=0; jn(); j++) {
              PRINTF(("%2d: data[%2d] = %12.1f\n", i, j, cdata[j]));
            }
          dbuf.release();
        }
    }

  mem->sync();
  PRINTF(("==========================================================\n"));
  mem->sync();

  mem->set_localsize(0);
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/memtest.in0000644001335200001440000000030510245263022017500 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode.

debug:(
  )

procmessage: ()

shmmessage: (
  n = 2
  )

mpimessage: (
  )

message = $:procmessage
mpqc-2.3.1/src/lib/util/group/message.cc0000644001335200001440000000240607333615145017444 0ustar  cljanssusers//
// message.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_group_message_cc
#define _util_group_message_cc

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#endif

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/message.h0000644001335200001440000004040510265570426017307 0ustar  cljanssusers//
// message.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma interface
#endif

#ifndef _util_group_message_h
#define _util_group_message_h

#include 

#include 
#include 
#include 
#include 
#include 

namespace sc {

template 
class GrpReduce {
  public:
    virtual ~GrpReduce() {};
    virtual void reduce(T*target, T*data, int n) = 0;
};

template 
class GrpSumReduce: public GrpReduce {
  public:
    ~GrpSumReduce() {};
    void reduce(T*target, T*data, int nelement);
};

template 
class GrpMinReduce: public GrpReduce {
  public:
    ~GrpMinReduce() {};
    void reduce(T*target, T*data, int nelement);
};

template 
class GrpMaxReduce: public GrpReduce {
  public:
    ~GrpMaxReduce() {};
    void reduce(T*target, T*data, int nelement);
};

template 
class GrpArithmeticAndReduce: public GrpReduce {
  public:
    void reduce(T*target, T*data, int nelement);
};

template 
class GrpArithmeticOrReduce: public GrpReduce {
  public:
    void reduce(T*target, T*data, int nelement);
};

template 
class GrpArithmeticXOrReduce: public GrpReduce {
  public:
    void reduce(T*target, T*data, int nelement);
};

template 
class GrpProductReduce: public GrpReduce {
  public:
    void reduce(T*target, T*data, int nelement);
};

template 
class GrpFunctionReduce: public GrpReduce {
  private:
    void (*func_)(T*target,T*data,int nelement);
  public:
    GrpFunctionReduce(void(*func)(T*,T*,int)):func_(func) {}
    void reduce(T*target, T*data, int nelement);
};

/** The MessageGrp abstract class provides
    a mechanism for moving data and objects between
    nodes in a parallel machine. */
class MessageGrp: public DescribedClass {
  private:
    // These are initialized by the initialize() member (see below).
    int me_;
    int n_;
    int nclass_;
    int gop_max_;
    std::map classdesc_to_index_;
    ClassDescP *index_to_classdesc_;
  protected:
    /** The classdesc_to_index_ and index_to_classdesc_ arrays
        cannot be initialized by the MessageGrp CTOR, because
        the MessageGrp specialization has not yet been initialized
        and communication is not available.  CTOR's of specializations
        of MessageGrp must call the initialize member in their body
        to complete the initialization process. */
    void initialize(int me, int n);

    Ref topology_;

    int debug_;
  public:
    MessageGrp();
    MessageGrp(const Ref&);
    virtual ~MessageGrp();
    
    /// Returns the number of processors.
    int n() { return n_; }
    /// Returns my processor number.  In the range [0,n()).
    int me() { return me_; }

    /** Returns a copy of this MessageGrp specialization that provides
        an independent communication context. */
    virtual Ref clone(void)=0;
    
    /** The default message group contains the primary message group to
        be used by an application. */
    static void set_default_messagegrp(const Ref&);
    /// Returns the default message group.
    static MessageGrp* get_default_messagegrp();

    /** Create a message group.  This routine looks for a -messagegrp
        argument, then the environmental variable MESSAGEGRP to decide which
        specialization of MessageGrp would be appropriate.  The
        argument to -messagegrp should be either string for a
        ParsedKeyVal constructor or a classname.  If this returns
        null, it is up to the programmer to create a MessageGrp. */
    static MessageGrp* initial_messagegrp(int &argc, char** &argv);

    /** Send messages sequentially to the target processor.
        Similar members exist for each of the basic types. */
    virtual void send(int target, const double* data, int ndata);
    virtual void send(int target, const unsigned int* data, int ndata);
    virtual void send(int target, const int* data, int ndata);
    virtual void send(int target, const char* data, int nbyte);
    virtual void send(int target, const unsigned char* data, int nbyte);
    virtual void send(int target, const signed char* data, int nbyte);
    virtual void send(int target, const short* data, int ndata);
    virtual void send(int target, const long* data, int ndata);
    virtual void send(int target, const float* data, int ndata);
    void send(int target, double data) { send(target,&data,1); }
    void send(int target, int data) { send(target,&data,1); }
    virtual void raw_send(int target, const void* data, int nbyte) = 0;

    /** Send typed messages to the target processor.
        Similar members exist for each of the basic types. */
    virtual void sendt(int target, int type, const double* data, int ndata);
    virtual void sendt(int target, int type, const unsigned int* data, int ndata);
    virtual void sendt(int target, int type, const int* data, int ndata);
    virtual void sendt(int target, int type, const char* data, int nbyte);
    virtual void sendt(int target, int type, const unsigned char* data, int nbyte);
    virtual void sendt(int target, int type, const signed char* data, int nbyte);
    virtual void sendt(int target, int type, const short* data, int ndata);
    virtual void sendt(int target, int type, const long* data, int ndata);
    virtual void sendt(int target, int type, const float* data, int ndata);
    void sendt(int target, int type, double data) {sendt(target,type,&data,1);}
    void sendt(int target, int type, int data) {sendt(target,type,&data,1);}
    virtual void raw_sendt(int target, int type, const void* data, int nbyte) = 0;

    /** Receive messages sent sequentually from the sender.
        Similar members exist for each of the basic types. */
    virtual void recv(int sender, double* data, int ndata);
    virtual void recv(int sender, unsigned int* data, int ndata);
    virtual void recv(int sender, int* data, int ndata);
    virtual void recv(int sender, char* data, int nbyte);
    virtual void recv(int sender, unsigned char* data, int nbyte);
    virtual void recv(int sender, signed char* data, int nbyte);
    virtual void recv(int sender, short* data, int ndata);
    virtual void recv(int sender, long* data, int ndata);
    virtual void recv(int sender, float* data, int ndata);
    void recv(int sender, double& data) { recv(sender,&data,1); }
    void recv(int sender, int& data) { recv(sender,&data,1); }
    virtual void raw_recv(int sender, void* data, int nbyte) = 0;

    /** Receive messages sent by type.
        Similar members exist for each of the basic types. */
    virtual void recvt(int type, double* data, int ndata);
    virtual void recvt(int type, unsigned int* data, int ndata);
    virtual void recvt(int type, int* data, int ndata);
    virtual void recvt(int type, char* data, int nbyte);
    virtual void recvt(int type, unsigned char* data, int nbyte);
    virtual void recvt(int type, signed char* data, int nbyte);
    virtual void recvt(int type, short* data, int ndata);
    virtual void recvt(int type, long* data, int ndata);
    virtual void recvt(int type, float* data, int ndata);
    void recvt(int type, double& data) { recvt(type,&data,1); }
    void recvt(int type, int& data) { recvt(type,&data,1); }
    virtual void raw_recvt(int type, void* data, int nbyte) = 0;

    /// Ask if a given typed message has been received.
    virtual int probet(int type) = 0;

    /** Do broadcasts of various types of data.
        Similar members exist for each of the basic types. */
    virtual void bcast(double* data, int ndata, int from = 0);
    virtual void bcast(unsigned int* data, int ndata, int from = 0);
    virtual void bcast(int* data, int ndata, int from = 0);
    virtual void bcast(char* data, int nbyte, int from = 0);
    virtual void bcast(unsigned char* data, int nbyte, int from = 0);
    virtual void bcast(signed char* data, int nbyte, int from = 0);
    virtual void bcast(short* data, int ndata, int from = 0);
    virtual void bcast(long* data, int ndata, int from = 0);
    virtual void bcast(float* data, int ndata, int from = 0);
    virtual void raw_bcast(void* data, int nbyte, int from = 0);
    void bcast(double& data, int from = 0) { bcast(&data, 1, from); }
    void bcast(int& data, int from = 0) { bcast(&data, 1, from); }

    /** Collect data distributed on the nodes to a big array replicated
        on each node. */
    virtual void raw_collect(const void *part, const int *lengths,
                             void *whole, int bytes_per_datum=1);
    void collect(const double *part, const int *lengths, double *whole);

    /** Global sum reduction.
        Similar members exist for each of the basic types. */
    virtual void sum(double* data, int n, double* = 0, int target = -1);
    virtual void sum(unsigned int* data, int n, unsigned int* = 0, int target = -1);
    virtual void sum(int* data, int n, int* = 0, int target = -1);
    virtual void sum(char* data, int n, char* = 0, int target = -1);
    virtual void sum(unsigned char* data, int n,
                     unsigned char* = 0, int target = -1);
    virtual void sum(signed char* data, int n,
                     signed char* = 0, int target = -1);
    void sum(double& data) { sum(&data, 1); }
    void sum(int& data) { sum(&data, 1); }
    /** Global maximization.
        Similar members exist for each of the basic types. */
    virtual void max(double* data, int n, double* = 0, int target = -1);
    virtual void max(int* data, int n, int* = 0, int target = -1);
    virtual void max(unsigned int* data, int n, unsigned int* = 0, int target = -1);
    virtual void max(char* data, int n, char* = 0, int target = -1);
    virtual void max(unsigned char* data, int n,
                     unsigned char* = 0, int target = -1);
    virtual void max(signed char* data, int n,
                     signed char* = 0, int target = -1);
    void max(double& data) { max(&data, 1); }
    void max(int& data) { max(&data, 1); }
    /** Global minimization.
        Similar members exist for each of the basic types. */
    virtual void min(double* data, int n, double* = 0, int target = -1);
    virtual void min(int* data, int n, int* = 0, int target = -1);
    virtual void min(unsigned int* data, int n, unsigned int* = 0, int target = -1);
    virtual void min(char* data, int n, char* = 0, int target = -1);
    virtual void min(unsigned char* data, int n,
                     unsigned char* = 0, int target = -1);
    virtual void min(signed char* data, int n,
                     signed char* = 0, int target = -1);
    void min(double& data) { min(&data, 1); }
    void min(int& data) { min(&data, 1); }
    /** Global generic reduction.
        Similar members exist for each of the basic types. */
    virtual void reduce(double*, int n, GrpReduce&,
                        double*scratch = 0, int target = -1);
    virtual void reduce(int*, int n, GrpReduce&,
                        int*scratch = 0, int target = -1);
    virtual void reduce(unsigned int*, int n, GrpReduce&,
                        unsigned int*scratch = 0, int target = -1);
    virtual void reduce(char*, int n, GrpReduce&,
                        char*scratch = 0, int target = -1);
    virtual void reduce(unsigned char*, int n, GrpReduce&,
                        unsigned char*scratch = 0, int target = -1);
    virtual void reduce(signed char*, int n, GrpReduce&,
                        signed char*scratch = 0, int target = -1);
    virtual void reduce(short*, int n, GrpReduce&,
                        short*scratch = 0, int target = -1);
    virtual void reduce(float*, int n, GrpReduce&,
                        float*scratch = 0, int target = -1);
    virtual void reduce(long*, int n, GrpReduce&,
                        long*scratch = 0, int target = -1);
    void reduce(double& data, GrpReduce& r) { reduce(&data, 1, r); }
    void reduce(int& data, GrpReduce& r) { reduce(&data, 1, r); }

    /// Synchronize all of the processors.
    virtual void sync();

    /// Return the MachineTopology object.
    Ref topology() { return topology_; }

    /** Each message group maintains an association of ClassDesc with
        a global index so SavableState information can be sent between
        nodes without needing to send the classname and look up the
        ClassDesc with each transfer.  These routines return information
        about that mapping. */
    int classdesc_to_index(const ClassDesc*);
    const ClassDesc* index_to_classdesc(int);
    int nclass() const { return nclass_; }
};

struct message_struct {
  void *buf;
  int size;
  int type;
  struct message_struct *p;
  };
typedef struct message_struct message_t;


/** ProcMessageGrp provides a concrete specialization
    of MessageGrp that supports only one node. */
class ProcMessageGrp: public MessageGrp {
  private:
    // Messages are stored in these linked lists
    message_t *sync_messages;
    message_t *type_messages;

    void sendit(message_t *& messages, int dest, int msgtype, const void* buf, int bytes);
    void recvit(message_t *& messages, int source, int type, void* buf, int bytes,
                int& last_size, int& last_type);
        
  public:
    ProcMessageGrp();
    ProcMessageGrp(const Ref&);
    ~ProcMessageGrp();

    Ref clone(void);
    
    void raw_send(int target, const void* data, int nbyte);
    void raw_sendt(int target, int type, const void* data, int nbyte);
    void raw_recv(int sender, void* data, int nbyte);
    void raw_recvt(int type, void* data, int nbyte);
    void raw_bcast(void* data, int nbyte, int from);
    int probet(int type);
    void sync();
};

/** Uses integer message types to send and receive messages.
    Message group specializations that use the MPI library
    and the Paragon NX can be conveniently implemented in terms
    of this. */
class intMessageGrp: public MessageGrp {
  protected:
    int msgtype_nbit; // the total number of bits available
    int ctl_nbit; // control information bits
    int seq_nbit; // sequence information bits
    int typ_nbit; // type information bits
    int src_nbit; // source information bits

    // Masks for the fields in the type.
    int ctl_mask;
    int seq_mask;
    int typ_mask;
    int src_mask;

    // Shifts to construct a message type.
    int ctl_shift;
    int seq_shift;
    int typ_shift;
    int src_shift;

    int msgtype_typ(int msgtype);
    int typ_msgtype(int usrtype);
    int seq_msgtype(int source, int seq);

    // The next sequence number for each node is stored in these.
    int *source_seq;
    int *target_seq;
    
    /// Must be implemented by specializations.
    virtual void basic_send(int target, int type, const void* data, int nbyte) = 0;
    /// Must be implemented by specializations.
    virtual void basic_recv(int type, void* data, int nbyte) = 0;
    /// Must be implemented by specializations.
    virtual int basic_probe(int type) = 0;

    intMessageGrp();
    intMessageGrp(const Ref&);

    void initialize(int me, int n, int nbits);
  public:
    ~intMessageGrp();

    void raw_send(int target, const void* data, int nbyte);
    void raw_recv(int sender, void* data, int nbyte);
    void raw_sendt(int target, int type, const void* data, int nbyte);
    void raw_recvt(int type, void* data, int nbyte);

    int probet(int);

    int leftover_ctl_bits();
};

}

#include 

#endif


// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/messaget.h0000644001335200001440000000507507452522326017477 0ustar  cljanssusers//
// messaget.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_group_messaget_h
#define _util_group_messaget_h

#ifdef __GNUC__
#pragma implementation
#endif

#include 

namespace sc {

template 
void
GrpSumReduce::reduce(T*target, T*data, int nelement)
{
  for (int i=0; i
void
GrpMinReduce::reduce(T*target, T*data, int nelement)
{
  for (int i=0; i data[i]) target[i] = data[i];
    }
}

template 
void
GrpMaxReduce::reduce(T*target, T*data, int nelement)
{
  for (int i=0; i
void
GrpArithmeticAndReduce::reduce(T*target, T*data, int nelement)
{
  for (int i=0; i
void
GrpArithmeticOrReduce::reduce(T*target, T*data, int nelement)
{
  for (int i=0; i
void
GrpArithmeticXOrReduce::reduce(T*target, T*data, int nelement)
{
  for (int i=0; i
void
GrpProductReduce::reduce(T*target, T*data, int nelement)
{
  for (int i=0; i
void
GrpFunctionReduce::reduce(T*target, T*data, int nelement)
{
  (*func_)(target,data,nelement);
}

}

#endif

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/messimpl.cc0000644001335200001440000004032410161342725017644 0ustar  cljanssusers//
// messimpl.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

#include 
#include 

#include 

#include 
#include 
#ifdef HAVE_NX
#  include 
#endif
#ifdef HAVE_MPI
#  define MPICH_SKIP_MPICXX
#  include 
#  include 
#endif

#define DEFAULT_GOP_MAX 320000

using namespace std;
using namespace sc;

static ClassDesc MessageGrp_cd(
  typeid(MessageGrp),"MessageGrp",1,"public DescribedClass",
  0, 0, 0);

MessageGrp::MessageGrp(const Ref& keyval):
  me_(-1),
  n_(-1),
  index_to_classdesc_(0)
{
  gop_max_ = keyval->intvalue("gop_max");
  if (keyval->error() != KeyVal::OK) gop_max_ = DEFAULT_GOP_MAX;
  debug_ = keyval->booleanvalue("debug");
}

MessageGrp::MessageGrp():
  me_(-1),
  n_(-1),
  index_to_classdesc_(0)
{
  gop_max_ = DEFAULT_GOP_MAX;
  debug_ = 0;
}

MessageGrp::~MessageGrp()
{
  if (index_to_classdesc_) delete[] index_to_classdesc_;
}

static Ref default_messagegrp;

void
MessageGrp::set_default_messagegrp(const Ref& grp)
{
  default_messagegrp = grp;
}

MessageGrp*
MessageGrp::get_default_messagegrp()
{
  if (default_messagegrp.null()) {
#if defined(HAVE_MPI) && defined(DEFAULT_MPI)
      default_messagegrp = new MPIMessageGrp;
#else
      default_messagegrp = new ProcMessageGrp;
#endif
    }
  return default_messagegrp.pointer();
}

MessageGrp *
MessageGrp::initial_messagegrp(int &argc, char** &argv)
{
  MessageGrp *grp = 0;

  char *keyval_string = 0;

  // see if a message group is given on the command line
  if (argc && argv) {
      for (int i=0; i= argc) {
                  ExEnv::errn() << "-messagegrp must be following by an argument"
                       << endl;
                  abort();
                }
              keyval_string = argv[i];
              // move the messagegrp arguments to the end of argv
              int j;
              for (j=i+1; j strkv = new ParsedKeyVal();
      strkv->parse_string(keyval_string);
      Ref dc = strkv->describedclassvalue();
      grp = dynamic_cast(dc.pointer());
      if (dc.null()) {
          ExEnv::errn() << "initial_messagegrp: couldn't find a MessageGrp in "
               << keyval_string << endl;
          abort();
        }
      else if (!grp) {
          ExEnv::errn() << "initial_messagegrp: wanted MessageGrp but got "
               << dc->class_name() << endl;
          abort();
        }
      // prevent an accidental delete
      grp->reference();
      strkv = 0;
      dc = 0;
      // accidental delete not a problem anymore since all smart pointers
      // to grp are dead
      grp->dereference();
      return grp;
    }

#if defined(HAVE_MPI)
  int mpiinited;
#ifdef ALWAYS_USE_MPI
  bool always_use_mpi = true;
#else
  bool always_use_mpi = false;
#endif
  MPI_Initialized(&mpiinited);
  if (mpiinited || always_use_mpi) {
      grp = new MPIMessageGrp(&argc,&argv);
      return grp;
  }
#endif

  return 0;
}

void
MessageGrp::initialize(int me, int n)
{
  // This member is called by a CTOR and, ultimately, causes
  // 'this' to be converted into a temporary Ref which causes
  // this to be deleted (very bad), so reference 'this'
  // (and dereference this down below).
  this->reference();

  if (topology_.null()) {
      topology_ = new HypercubeTopology();
    }

  int i;
  std::map::iterator J;
  
  me_ = me;
  n_ = n;

  // get all of the classes known on this node
  std::map& classes = ClassDesc::all();

  // Keeps count of how many classes are known.
  int iclass = 0;

  for (i=0; isecond) == classdesc_to_index_.end()) {
                  n_new_class++;
                  buffer_size += strlen(J->second->name()) + 1;
                }
            }
          char* buffer = new char[buffer_size];
          char* currentbuffer = buffer;
          for (J=classes.begin(); J!=classes.end(); J++) {
              if (classdesc_to_index_.find(J->second) == classdesc_to_index_.end()) {
                  classdesc_to_index_[J->second] = iclass;
                  iclass++;
#ifdef DEBUG
                  ExEnv::outn() << scprintf("node %d adding class %d = \"%s\"\n",
                                   me, iclass, J->second->name());
#endif
                  strcpy(currentbuffer,J->second->name());
                  currentbuffer += strlen(J->second->name()) + 1;
                }
            }
#ifdef DEBUG
          ExEnv::outn() << scprintf("node %d bcast n_new_class = %d\n",me,n_new_class);
#endif
          bcast(&n_new_class,1,i);
#ifdef DEBUG
          ExEnv::outn() << scprintf("node %d finished bcast\n",me);
#endif
          if (n_new_class) {
              bcast(&buffer_size,1,i);
              bcast(buffer,buffer_size,i);
            }
          delete[] buffer;
        }
      else {
          int j;
          // Get new classnames and indices from node i.
          int n_new_class;
#ifdef DEBUG
          ExEnv::outn() << scprintf("node %d begin recv bcast\n",me);
#endif
          bcast(&n_new_class,1,i);
#ifdef DEBUG
          ExEnv::outn() << scprintf("node %d recv bcast n_new_class = %d\n",
                           me,n_new_class);
#endif
          if (n_new_class) {
              int buffer_size;
              bcast(&buffer_size,1,i);
              char* buffer = new char[buffer_size];
              char* currentbuffer = buffer;
              bcast(buffer,buffer_size,i);
              for (j=0; jsecond) != classdesc_to_index_.end()) {
          index_to_classdesc_[classdesc_to_index_[J->second]] = J->second;
        }
    }

  this->dereference();
}

// Sequential send routines

void
MessageGrp::send(int target, const double* data, int ndata)
{
  raw_send(target, data, ndata*sizeof(double));
}
void
MessageGrp::send(int target, const short* data, int ndata)
{
  raw_send(target, data, ndata*sizeof(short));
}
void
MessageGrp::send(int target, const long* data, int ndata)
{
  raw_send(target, data, ndata*sizeof(long));
}
void
MessageGrp::send(int target, const float* data, int ndata)
{
  raw_send(target, data, ndata*sizeof(float));
}
void
MessageGrp::send(int target, const unsigned int* data, int ndata)
{
  raw_send(target, data, ndata*sizeof(int));
}
void
MessageGrp::send(int target, const int* data, int ndata)
{
  raw_send(target, data, ndata*sizeof(int));
}
void
MessageGrp::send(int target, const char* data, int ndata)
{
  raw_send(target, data, ndata);
}
void
MessageGrp::send(int target, const unsigned char* data, int ndata)
{
  raw_send(target, data, ndata);
}
void
MessageGrp::send(int target, const signed char* data, int ndata)
{
  raw_send(target, data, ndata);
}

// Sequential receive routines

void
MessageGrp::recv(int sender, double* data, int ndata)
{
  raw_recv(sender, data, ndata*sizeof(double));
}
void
MessageGrp::recv(int sender, short* data, int ndata)
{
  raw_recv(sender, data, ndata*sizeof(short));
}
void
MessageGrp::recv(int sender, long* data, int ndata)
{
  raw_recv(sender, data, ndata*sizeof(long));
}
void
MessageGrp::recv(int sender, float* data, int ndata)
{
  raw_recv(sender, data, ndata*sizeof(float));
}
void
MessageGrp::recv(int sender, unsigned int* data, int ndata)
{
  raw_recv(sender, data, ndata*sizeof(int));
}
void
MessageGrp::recv(int sender, int* data, int ndata)
{
  raw_recv(sender, data, ndata*sizeof(int));
}
void
MessageGrp::recv(int sender, char* data, int ndata)
{
  raw_recv(sender, data, ndata);
}
void
MessageGrp::recv(int sender, unsigned char* data, int ndata)
{
  raw_recv(sender, data, ndata);
}
void
MessageGrp::recv(int sender, signed char* data, int ndata)
{
  raw_recv(sender, data, ndata);
}

// Typed send routines

void
MessageGrp::sendt(int target, int type, const double* data, int ndata)
{
  raw_sendt(target, type, data, ndata*sizeof(double));
}
void
MessageGrp::sendt(int target, int type, const short* data, int ndata)
{
  raw_sendt(target, type, data, ndata*sizeof(short));
}
void
MessageGrp::sendt(int target, int type, const long* data, int ndata)
{
  raw_sendt(target, type, data, ndata*sizeof(long));
}
void
MessageGrp::sendt(int target, int type, const float* data, int ndata)
{
  raw_sendt(target, type, data, ndata*sizeof(float));
}
void
MessageGrp::sendt(int target, int type, const unsigned int* data, int ndata)
{
  raw_sendt(target, type, data, ndata*sizeof(int));
}
void
MessageGrp::sendt(int target, int type, const int* data, int ndata)
{
  raw_sendt(target, type, data, ndata*sizeof(int));
}
void
MessageGrp::sendt(int target, int type, const char* data, int ndata)
{
  raw_sendt(target, type, data, ndata);
}
void
MessageGrp::sendt(int target, int type, const unsigned char* data, int ndata)
{
  raw_sendt(target, type, data, ndata);
}
void
MessageGrp::sendt(int target, int type, const signed char* data, int ndata)
{
  raw_sendt(target, type, data, ndata);
}

// Typed receive routines

void
MessageGrp::recvt(int type, double* data, int ndata)
{
  raw_recvt(type, data, ndata*sizeof(double));
}
void
MessageGrp::recvt(int type, short* data, int ndata)
{
  raw_recvt(type, data, ndata*sizeof(short));
}
void
MessageGrp::recvt(int type, long* data, int ndata)
{
  raw_recvt(type, data, ndata*sizeof(long));
}
void
MessageGrp::recvt(int type, float* data, int ndata)
{
  raw_recvt(type, data, ndata*sizeof(float));
}
void
MessageGrp::recvt(int type, unsigned int* data, int ndata)
{
  raw_recvt(type, data, ndata*sizeof(int));
}
void
MessageGrp::recvt(int type, int* data, int ndata)
{
  raw_recvt(type, data, ndata*sizeof(int));
}
void
MessageGrp::recvt(int type, char* data, int ndata)
{
  raw_recvt(type, data, ndata);
}
void
MessageGrp::recvt(int type, unsigned char* data, int ndata)
{
  raw_recvt(type, data, ndata);
}
void
MessageGrp::recvt(int type, signed char* data, int ndata)
{
  raw_recvt(type, data, ndata);
}

// Broadcast operations

void
MessageGrp::bcast(double*data, int ndata, int from)
{
  raw_bcast(data, ndata*sizeof(double), from);
}
void
MessageGrp::bcast(short*data, int ndata, int from)
{
  raw_bcast(data, ndata*sizeof(short), from);
}
void
MessageGrp::bcast(long*data, int ndata, int from)
{
  raw_bcast(data, ndata*sizeof(long), from);
}
void
MessageGrp::bcast(float*data, int ndata, int from)
{
  raw_bcast(data, ndata*sizeof(float), from);
}
void
MessageGrp::bcast(unsigned int*data, int ndata, int from)
{
  raw_bcast(data, ndata*sizeof(int), from);
}
void
MessageGrp::bcast(int*data, int ndata, int from)
{
  raw_bcast(data, ndata*sizeof(int), from);
}
void
MessageGrp::bcast(char*data, int ndata, int from)
{
  raw_bcast(data, ndata, from);
}
void
MessageGrp::bcast(unsigned char*data, int ndata, int from)
{
  raw_bcast(data, ndata, from);
}
void
MessageGrp::bcast(signed char*data, int ndata, int from)
{
  raw_bcast(data, ndata, from);
}

// Global classdesc indices

int
MessageGrp::classdesc_to_index(const ClassDesc* cdptr)
{
  if (classdesc_to_index_.find((ClassDesc*)cdptr) != classdesc_to_index_.end()) {
      return classdesc_to_index_[(ClassDesc*)cdptr];
    }
  else {
      return -1;
    }
}

const ClassDesc*
MessageGrp::index_to_classdesc(int index)
{
  if (index < 0 || index >= nclass_) {
      return 0;
    }
  else {
      return index_to_classdesc_[index];
    }
}

void
MessageGrp::raw_bcast(void* data, int nbyte, int from)
{
  int nbyte_actual = nbyte;
  int tgop_max = nbyte;
  if (gop_max_ != 0) {
      tgop_max = gop_max_;
      gop_max_ = 0;
      bcast(nbyte_actual,from);
      gop_max_ = tgop_max;
    }
  for (int idat=0; idatnbyte_actual)?(nbyte_actual-idat):tgop_max;
      Ref i(topology_->global_msg_iter(this, from));
      for (i->forwards(); !i->done(); i->next()) {
          if (i->send()) {
              raw_send(i->sendto(), &((char*)data)[idat], ndat);
            }
          if (i->recv()) {
              raw_recv(i->recvfrom(), &((char*)data)[idat], ndat);
            }
        }
    }
}

void
MessageGrp::sync()
{
  Ref i(topology_->global_msg_iter(this, 0));

  for (i->backwards(); !i->done(); i->next()) {
      if (i->send()) {
          raw_send(i->sendto(), 0, 0);
        }
      if (i->recv()) {
          raw_recv(i->recvfrom(), 0, 0);
        }
    }
  
  for (i->forwards(); !i->done(); i->next()) {
      if (i->send()) {
          raw_send(i->sendto(), 0, 0);
        }
      if (i->recv()) {
          raw_recv(i->recvfrom(), 0, 0);
        }
    }
}

void
MessageGrp::collect(const double *part, const int *lengths, double *whole)
{
  raw_collect(part,lengths,whole,sizeof(double));
}

void
MessageGrp::raw_collect(const void *part, const int *lengths, void *whole,
                        int bytes_per_datum)
{
  int offset = 0;
  for (int i=0; i
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 

using namespace std;
using namespace sc;

static ClassDesc intMessageGrp_cd(
  typeid(intMessageGrp),"intMessageGrp",1,"public MessageGrp",
  0, 0, 0);

intMessageGrp::intMessageGrp():
  ctl_nbit(2),
  ctl_mask(0x3)
{
}

intMessageGrp::intMessageGrp(const Ref& keyval):
  MessageGrp(keyval),
  ctl_nbit(2),
  ctl_mask(0x3)
{
}

intMessageGrp::~intMessageGrp()
{
  delete[] source_seq;
  delete[] target_seq;
}

void
intMessageGrp::initialize(int me, int n, int nbits)
{
  int i;
  
  // Initialize the arrays storing the next sequence number.
  source_seq = new int[n];
  target_seq = new int[n];
  for (i=0; i>typ_shift & typ_mask;
}

int
intMessageGrp::typ_msgtype(int usrtype)
{
  return usrtype<= seq_mask) seq = 0;
  else seq++;
}

void
intMessageGrp::raw_recv(int sender, void* data, int nbyte)
{
  int& seq = source_seq[sender];
  int msgtype = seq_msgtype(sender,seq);
#ifdef DEBUG
  ExEnv::outn() << scprintf("node %d receiving from %d(%d) msgtype = %d\n",
                   me(),sender,seq,msgtype);
#endif
  basic_recv(msgtype, data, nbyte);
#ifdef DEBUG
  ExEnv::outn() << scprintf("node %d received %d\n",me(),msgtype);
#endif
  if (seq >= seq_mask) seq = 0;
  else seq++;
}

void
intMessageGrp::raw_sendt(int target, int msgtype, const void* data, int nbyte)
{
  basic_send(target, typ_msgtype(msgtype), data, nbyte);
}

void
intMessageGrp::raw_recvt(int type, void* data, int nbyte)
{
  basic_recv(typ_msgtype(type), data, nbyte);
}

int
intMessageGrp::probet(int type)
{
  return basic_probe(typ_msgtype(type));
}

int
intMessageGrp::leftover_ctl_bits()
{
  return 3 << ctl_shift;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/messmpi.cc0000644001335200001440000003765310161342725017503 0ustar  cljanssusers//
// messmpi.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include  // for sprintf
#include  // for fchdir etc.
#include  // for open on AIX

#define MPICH_SKIP_MPICXX
#include 
extern int MPI_Initialized(int *); // missing in mpi.h

#include 
#include 
#include 
#include 

MPI_Comm global_commgrp;

using namespace std;
using namespace sc;

// Define this to use immediate mode.  This was added added to work
// around bugs in non-immediate mode optimizations in an MPI impl.
#undef USE_IMMEDIATE_MODE

// OP_COMMUTES is zero to work around a bug in MPI/Pro 1.5b5 and earlier
#define OP_COMMUTES 1

///////////////////////////////////////////////////////////////////////

int MPIMessageGrp::nmpi_grps=0;
Ref MPIMessageGrp::grplock;

static
void
print_error_and_abort(int me, int mpierror)
{
  char msg[MPI_MAX_ERROR_STRING+1];
  int size;
  MPI_Error_string(mpierror, msg, &size);
  msg[size] = '\0';
  ExEnv::outn() << me << ": " << msg << endl;
  ExEnv::outn().flush();
  //MPI_Abort(MPI_COMM_WORLD, mpierror);
}

static
const char *
mpi_thread_string(int level)
{
  switch (level) {
#ifdef HAVE_MPI_INIT_THREAD
  case MPI_THREAD_SINGLE:
      return "MPI_THREAD_SINGLE";
  case MPI_THREAD_FUNNELED:
      return "MPI_THREAD_FUNNELED";
  case MPI_THREAD_SERIALIZED:
      return "MPI_THREAD_SERIALIZED";
  case MPI_THREAD_MULTIPLE:
      return "MPI_THREAD_MULTIPLE";
#endif
  default:
      return "unknown";
    }
}

///////////////////////////////////////////////////////////////////////
// The MPIMessageGrp class

static ClassDesc MPIMessageGrp_cd(
  typeid(MPIMessageGrp),"MPIMessageGrp",1,"public MessageGrp",
  create, create, 0);

MPIMessageGrp::MPIMessageGrp()
{
  init(MPI_COMM_WORLD);
}

MPIMessageGrp::MPIMessageGrp(MPI_Comm comm)
{
  init(comm);
}

MPIMessageGrp::MPIMessageGrp(int *argc, char ***argv)
{
  init(MPI_COMM_WORLD,argc,argv);
}

MPIMessageGrp::MPIMessageGrp(const Ref& keyval):
  MessageGrp(keyval)
{
  if (keyval->exists("argv")) {
      int argc = keyval->count("argv");
      char **argv = new char*[argc+1];
      argv[argc] = 0;
      for (int arg=0; argpcharvalue("argv",arg);
        }
      init(MPI_COMM_WORLD, &argc, &argv);
    }
  else {
      init(MPI_COMM_WORLD);
    }

  if (keyval->booleanvalue("errors_return")) {
      if (me()==0)
          ExEnv::outn() << indent << "MPIMessageGrp: errors_return is true" << endl;
      MPI_Errhandler_set(commgrp, MPI_ERRORS_RETURN);
    }

  if (debug_) {
      ExEnv::outn() << indent << "MPIMessageGrp: KeyVal CTOR: done" << endl;
    }
}

void
MPIMessageGrp::init(MPI_Comm comm, int *argc, char ***argv)
{
  int me, nproc;

  if (debug_) {
      ExEnv::outn() << "MPIMessageGrp::init: entered" << endl;
    }

  int flag;
  MPI_Initialized(&flag);
  if (!flag) {
      int tmp_argc;
      char **tmp_argv;
      int *inits_argc;
      char ***inits_argv;
      if (argc && argv) {
          inits_argc = argc;
          inits_argv = argv;
        }
      else {
          tmp_argc = 0;
          tmp_argv = new char*[tmp_argc+1];
          tmp_argv[tmp_argc] = 0;
          inits_argc = &tmp_argc;
          inits_argv = &tmp_argv;
        }
      // This dot business is to work around problems with some MPI
      // implementations.
      int dot = open(".",O_RDONLY);
      if (debug_) {
          ExEnv::outn() << indent
               << "Calling MPI_Init with";
          for (int i=0; i<*argc; i++) {
              ExEnv::outn() << " " << *argv[i];
            }
          ExEnv::outn() << endl;
        }
#ifdef HAVE_MPI_INIT_THREAD
      int provided, desired = SC_MPI_THREAD_LEVEL;
      MPI_Init_thread(inits_argc, inits_argv, desired, &provided);
      int me;
      MPI_Comm_rank(MPI_COMM_WORLD, &me);
      if (provided != desired && me == 0) {
          ExEnv::outn() << indent
                        << "WARNING: desired "
                        << mpi_thread_string(desired)
                        << " MPI threading support but got "
                        << mpi_thread_string(provided)
                        << endl;
        }
#else
      MPI_Init(inits_argc, inits_argv);
#endif
#ifdef HAVE_FCHDIR
      fchdir(dot);
#endif
      close(dot);
    }

  MPI_Comm_dup(comm, &commgrp);
  global_commgrp = commgrp;

  MPI_Errhandler_set(commgrp, MPI_ERRORS_ARE_FATAL);

   if (!nmpi_grps) {
      threadgrp = ThreadGrp::get_default_threadgrp();
      grplock = threadgrp->new_lock();
     }
      grplock->lock();
      nmpi_grps++;
      grplock->unlock();

  MPI_Comm_rank(commgrp,&me);
  MPI_Comm_size(commgrp, &nproc);
  bufsize = 4000000;
  buf = 0;
  //buf = (void*) new char[bufsize];
  //MPI_Buffer_attach(buf,bufsize);

  if (getenv("MPIMESSAGEGRP_MESSAGEGRP_COLLECTIVES"))
      use_messagegrp_collectives_ = true;
  else
      use_messagegrp_collectives_ = false;
  
  initialize(me, nproc);

  //MPIL_Trace_on();

  if (debug_) {
      ExEnv::outn() << me << ": MPIMessageGrp::init: done" << endl;
    }

  SCFormIO::init_mp(me);
}

MPIMessageGrp::~MPIMessageGrp()
{
  //MPIL_Trace_off();
  //MPI_Buffer_detach(&buf, &bufsize);
  delete[] (char*) buf;

  grplock->lock();
  nmpi_grps--;
  if (!nmpi_grps) MPI_Finalize();
  grplock->unlock();
  
}

Ref MPIMessageGrp::clone(void)
{
  Ref mgrp = new MPIMessageGrp;
  return mgrp;
}

void
MPIMessageGrp::raw_send(int target, const void* data, int nbyte)
{
  if (debug_) {
      ExEnv::outn() << scprintf("%3d: MPI_Send"
                       "(0x%08x, %5d, MPI_BYTE, %3d, 0, commgrp)",
                       me(), data, nbyte, target)
           << endl;
    }
  int ret;
#ifndef USE_IMMEDIATE_MODE
  ret = MPI_Send(const_cast(data),nbyte,MPI_BYTE,target,0,commgrp);
#else
  MPI_Request mpireq;
  MPI_Status status;
  ret = MPI_Isend(data,nbyte,MPI_BYTE,target,0,commgrp,&mpireq);
  if (ret == MPI_SUCCESS) ret = MPI_Wait(&mpireq,&status);
#endif // USE_IMMEDIATE_MODE
  if (ret != MPI_SUCCESS) {
      ExEnv::outn() << me() << ": MPIMessageGrp::raw_send("
          << target << ",," << nbyte << "): mpi error:" << endl;
      print_error_and_abort(me(), ret);
    }
  if (debug_) ExEnv::outn() << scprintf("%3d: sent\n", me()) << endl;
}

void
MPIMessageGrp::raw_recv(int sender, void* data, int nbyte)
{
  MPI_Status status;
  if (sender == -1) sender = MPI_ANY_SOURCE;
  if (debug_) {
      ExEnv::outn() << scprintf("%3d: MPI_Recv"
                       "(0x%08x, %5d, MPI_BYTE, %3d, 0, commgrp,)",
                       me(), data, nbyte, sender)
           << endl;
    }
  int ret;
#ifndef USE_IMMEDIATE_MODE
  ret = MPI_Recv(data,nbyte,MPI_BYTE,sender,0,commgrp,&status);
#else
  MPI_Request mpireq;
  ret = MPI_Irecv(data,nbyte,MPI_BYTE,sender,0,commgrp,&mpireq);
  if (ret == MPI_SUCCESS) ret = MPI_Wait(&mpireq,&status);
#endif // USE_IMMEDIATE_MODE
  if (ret != MPI_SUCCESS) {
      ExEnv::outn() << me() << ": MPIMessageGrp::raw_recv("
          << sender << ",," << nbyte << "): mpi error:" << endl;
      print_error_and_abort(me(), ret);
    }
  rnode = status.MPI_SOURCE;
  rtag = status.MPI_TAG;
  rlen = nbyte;
  if (debug_) ExEnv::outn() << scprintf("%3d: recvd %d bytes\n", me(), rlen) << endl;
}

void
MPIMessageGrp::raw_sendt(int target, int type, const void* data, int nbyte)
{
  type = (type<<1) + 1;
  if (debug_) {
      ExEnv::outn() << scprintf("%3d: MPI_Send"
                       "(0x%08x, %5d, MPI_BYTE, %3d, %5d, commgrp)",
                       me(), data, nbyte, target, type)
           << endl;
    }
  int ret;
#ifndef USE_IMMEDIATE_MODE
  ret = MPI_Send(const_cast(data),nbyte,MPI_BYTE,target,type,commgrp);
#else
  MPI_Request mpireq;
  MPI_Status status;
  ret = MPI_Isend(data,nbyte,MPI_BYTE,target,type,commgrp,&mpireq);
  if (ret == MPI_SUCCESS) ret = MPI_Wait(&mpireq,&status);
#endif
  if (ret != MPI_SUCCESS) {
      ExEnv::outn() << me() << ": MPIMessageGrp::raw_sendt("
          << target << "," << type << ",," << nbyte << "): mpi error:" << endl;
      print_error_and_abort(me(), ret);
    }
  if (debug_) ExEnv::outn() << scprintf("%3d: sent\n", me()) << endl;
}

void
MPIMessageGrp::raw_recvt(int type, void* data, int nbyte)
{
  MPI_Status status;
  if (type == -1) type = MPI_ANY_TAG;
  else type = (type<<1) + 1;
  if (debug_) {
      ExEnv::outn() << scprintf("%3d: MPI_Recv(0x%08x, %5d, MPI_BYTE, "
                       "MPI_ANY_SOURCE, %5d, commgrp,)",
                       me(), data, nbyte, type)
           << endl;
    }
  int ret;
#ifndef USE_IMMEDIATE_MODE
  ret = MPI_Recv(data,nbyte,MPI_BYTE,MPI_ANY_SOURCE,type,commgrp,&status);
#else
  MPI_Request mpireq;
  ret = MPI_Irecv(data,nbyte,MPI_BYTE,MPI_ANY_SOURCE,type,commgrp,&mpireq);
  if (ret == MPI_SUCCESS) ret = MPI_Wait(&mpireq,&status);
#endif // USE_IMMEDIATE_MODE
  if (ret != MPI_SUCCESS) {
      ExEnv::outn() << me() << ": MPIMessageGrp::raw_recvt("
          << type << ",," << nbyte << "): mpi error:" << endl;
      print_error_and_abort(me(), ret);
    }
  rnode = status.MPI_SOURCE;
  rtag = status.MPI_TAG;
  rlen = nbyte;
  if (debug_) {
      ExEnv::outn() << scprintf("%3d: recvd %d bytes from %d with tag %d\n",
                       me(), rlen, rnode, rtag) << endl;
    }
}

int
MPIMessageGrp::probet(int type)
{
  int flag;
  MPI_Status status;

  if (type == -1) type = MPI_ANY_TAG;
  else type = (type<<1) + 1;
  int ret;
  if (debug_) {
      ExEnv::outn() << scprintf("%3d: MPI_Iprobe(MPI_ANY_SOURCE, %5d, commgrp, "
                       "&flag, &status)", me(), type)
           << endl;
    }
  if ((ret = MPI_Iprobe(MPI_ANY_SOURCE,type,commgrp,&flag,&status))
      != MPI_SUCCESS ) {
      ExEnv::outn() << me() << ": MPIMessageGrp::probet("
          << type << "): mpi error:" << endl;
      print_error_and_abort(me(), ret);
    }
  if (flag) {
    rnode = status.MPI_SOURCE;
    rtag = status.MPI_TAG;
    MPI_Get_count(&status, MPI_BYTE, &rlen);
    return 1;
    }
  else {
    rnode = rtag = rlen = 0;
    }
    
  return 0;
}

void
MPIMessageGrp::sync()
{
  int ret;
  if (debug_) {
      ExEnv::outn() << scprintf("%3d: MPI_Barrier(commgrp)", me()) << endl;
    }
  if ((ret = MPI_Barrier(commgrp)) != MPI_SUCCESS) {
      ExEnv::outn() << me() << ": MPIMessageGrp::sync(): mpi error:" << endl;
      print_error_and_abort(me(), ret);
    }
}

#define REDUCEMEMBER(name, type, mpitype) \
static GrpReduce* name ## reduceobject; \
extern "C" void \
name ## reduce(void*b, void*a, int*len, MPI_Datatype*datatype) \
{ \
  name ## reduceobject->reduce((type*)a, (type*)b, *len); \
} \
void \
MPIMessageGrp::reduce(type*d, int n, GrpReduce&r, \
                      type*scratch, int target) \
{ \
  if (use_messagegrp_collectives_) { \
      MessageGrp::reduce(d,n,r,scratch,target); \
      return; \
    } \
 \
  name ## reduceobject = &r; \
 \
  MPI_Op op; \
  MPI_Op_create(name ## reduce, OP_COMMUTES, &op); \
 \
  type *work; \
  if (!scratch) work = new type[n]; \
  else work = scratch; \
 \
  int ret; \
 \
  if (target == -1) { \
      if (debug_) { \
          ExEnv::outn() << scprintf("%3d: MPI_Allreduce" \
          "(0x%08x, 0x%08x, %5d, %3d, op, commgrp)", \
          me(), d, work, n, mpitype) \
               << endl; \
        } \
      ret = MPI_Allreduce(d, work, n, mpitype, op, commgrp); \
      if (debug_) \
        ExEnv::outn() << scprintf("%3d: done with Allreduce", me()) << endl; \
    } \
  else { \
      if (debug_) { \
          ExEnv::outn() << scprintf("%3d: MPI_Reduce" \
          "(0x%08x, 0x%08x, %5d, %3d, op, %3d, commgrp)", \
          me(), d, work, n, mpitype, target) \
               << endl; \
        } \
      ret = MPI_Reduce(d, work, n, mpitype, op, target, commgrp); \
      if (debug_) \
        ExEnv::outn() << scprintf("%3d: done with Reduce", me()) << endl; \
    } \
 \
  if (ret != MPI_SUCCESS) { \
      ExEnv::outn() << me() << ": MPIMessageGrp::reduce(," \
          << n << ",,," << target << "): mpi error:" << endl; \
      print_error_and_abort(me(), ret); \
    } \
 \
  if (target == -1 || target == me()) { \
     for (int i=0; i& r,
                      signed char*scratch, int target)
{
  MessageGrp::reduce(d,n,r,scratch,target);
}
#endif

#define SUMMEMBER(name, type, mpitype) \
void \
MPIMessageGrp::sum(type*d, int n, type*scratch, int target) \
{ \
  if (use_messagegrp_collectives_) { \
      MessageGrp::sum(d,n,scratch,target); \
      return; \
    } \
 \
  type *work; \
  if (!scratch) work = new type[n]; \
  else work = scratch; \
 \
  int ret; \
 \
  if (target == -1) { \
      if (debug_) { \
          ExEnv::outn() << scprintf("%3d: MPI_Allreduce" \
          "(0x%08x, 0x%08x, %5d, %3d, MPI_SUM, commgrp)", \
          me(), d, work, n, mpitype) \
               << endl; \
        } \
      ret = MPI_Allreduce(d, work, n, mpitype, MPI_SUM, commgrp); \
      if (debug_) \
        ExEnv::outn() << scprintf("%3d: done with Allreduce", me()) << endl; \
    } \
  else { \
      if (debug_) { \
          ExEnv::outn() << scprintf("%3d: MPI_Reduce" \
          "(0x%08x, 0x%08x, %5d, %3d, MPI_SUM, %3d, commgrp)", \
          me(), d, work, n, mpitype, target) \
               << endl; \
        } \
      ret = MPI_Reduce(d, work, n, mpitype, MPI_SUM, target, commgrp); \
      if (debug_) \
        ExEnv::outn() << scprintf("%3d: done with Reduce", me()) << endl; \
    } \
 \
  if (ret != MPI_SUCCESS) { \
      ExEnv::outn() << me() << ": MPIMessageGrp::sum(," \
          << n << ",,," << target << "): mpi error:" << endl; \
      print_error_and_abort(me(), ret); \
    } \
 \
  if (target == -1 || target == me()) { \
     for (int i=0; i
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_group_messmpi_h
#define _util_group_messmpi_h

#include 
#include 

#define MPICH_SKIP_MPICXX
#include 

namespace sc {

/** The MPIMessageGrp class is an concrete implementation of MessageGrp
that uses the MPI 1 library.  */
class MPIMessageGrp: public MessageGrp {
  protected:
    void* buf;
    int bufsize;

    int rnode;
    int rtag;
    int rlen;

    /// If true use the generic collective routines in the base class
    bool use_messagegrp_collectives_;

    /// Number of MPIMessageGrp's currently in use.
    static int nmpi_grps;
    /// lock to access nmpi_grps variable
    static Ref grplock;

    Ref threadgrp;
    /// Currently each commgrp is a dup of MPI_COMM_WORLD
    MPI_Comm commgrp;
    
    /// Not thread-safe due to race condition on nmpi_grps variable.
    void init(MPI_Comm comm, int *argc=0, char ***argv=0);
  public:
    MPIMessageGrp();
    /** Use an MPI communicator to create a MessageGrp.  The comm
        argument could be a subset of MPI_COMM_WORLD, for example. */
    MPIMessageGrp(MPI_Comm comm);
    /** Use argc and argv to create a MPIMessageGrp.  This would
        have to be used for implementations of MPI that have MPI_Init
        fill in argc and argv. */
    MPIMessageGrp(int *argc, char ***argv);
    /** Construction MPIMessageGrp given a KeyVal input object. */
    MPIMessageGrp(const Ref&);
    ~MPIMessageGrp();

    /// Clones (dups) an MPIMessageGrp from MPI_COMM_WORLD 
    Ref clone(void);
    
    void raw_send(int target, const void* data, int nbyte);
    void raw_recv(int sender, void* data, int nbyte);
    void raw_sendt(int target, int type, const void* data, int nbyte);
    void raw_recvt(int type, void* data, int nbyte);

    int probet(int type);

    void sync();

    void sum(double*, int n, double*scratch = 0, int target = -1);
    void sum(int*, int n, int*scratch = 0, int target = -1);

    void reduce(double*, int n, GrpReduce&,
                double*scratch = 0, int target = -1);
    void reduce(unsigned int*, int n, GrpReduce&,
                unsigned int*scratch = 0, int target = -1);
    void reduce(int*, int n, GrpReduce&,
                int*scratch = 0, int target = -1);
    void reduce(char*, int n, GrpReduce&,
                char*scratch = 0, int target = -1);
    void reduce(unsigned char*, int n, GrpReduce&,
                unsigned char*scratch = 0, int target = -1);
    void reduce(signed char*, int n, GrpReduce&,
                signed char*scratch = 0, int target = -1);
    void reduce(short*, int n, GrpReduce&,
                short*scratch = 0, int target = -1);
    void reduce(float*, int n, GrpReduce&,
                float*scratch = 0, int target = -1);
    void reduce(long*, int n, GrpReduce&,
                long*scratch = 0, int target = -1);

    void raw_bcast(void* data, int nbyte, int from);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/messproc.cc0000644001335200001440000001046410143027602017642 0ustar  cljanssusers//
// messproc.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 

using namespace sc;

static ClassDesc ProcMessageGrp_cd(
  typeid(ProcMessageGrp),"ProcMessageGrp",1,"public MessageGrp",
  0, create, 0);

ProcMessageGrp::ProcMessageGrp(const Ref& keyval):
  MessageGrp(keyval)
{
  sync_messages=0;
  type_messages=0;
  initialize(0,1);
}

ProcMessageGrp::ProcMessageGrp()
{
  sync_messages=0;
  type_messages=0;
  initialize(0,1);
}

ProcMessageGrp::~ProcMessageGrp()
{
}

Ref ProcMessageGrp::clone(void)
{
  Ref pmg = new ProcMessageGrp;
  return pmg;
}

void ProcMessageGrp::sendit(message_t *& messages, int dest, int msgtype, const void* buf,
                            int bytes)
{
  message_t *msg;
  message_t *I;

  if (dest != 0) {
      ExEnv::errn() << scprintf("messproc.cc:sendit: can only send to 0\n");
      abort();
    }

  msg = (message_t *) malloc(sizeof(message_t));
  if (msg) msg->buf = (char *) malloc(bytes);
  if (!msg || !msg->buf) {
      ExEnv::errn() << scprintf("messproc.cc:sendit: allocation failed\n");
      abort();
    }

  // Put msg at the end of the linked list, because of some bad
  // assumptions made by the mpscf program and libraries.
  msg->p = 0;
  if (!messages) {
      messages = msg;
    }
  else {
      for (I=messages; I->p != 0; I=I->p);
      I->p = msg;
    }

  memcpy(msg->buf,buf,bytes);
  msg->type = msgtype;
  msg->size = bytes;
}

void ProcMessageGrp::recvit(message_t *& messages, int source, int type, void* buf,
                            int bytes, int& last_size, int& last_type)
{
  message_t *i;
  message_t *last;

  last = 0;
  for (i=messages; i!=0; i = i->p) {
    if (i->type == type || type == -1) {
      if (i->size > bytes) {
        ExEnv::errn() << scprintf(
                "messproc.cc:recvit: message buffer isn't big enough\n");
        abort();
        }
      memcpy(buf,i->buf,i->size);

      // Remove the message from the list.
      if (last) {
          last->p = i->p;
        }
      else {
          messages = messages->p;
        }
      free(i->buf);
      free(i);

      return;
      }
    last = i;
    }

  ExEnv::errn() << scprintf(
          "messproc.cc:recvit: tried to receive something that isn't there\n");
  ExEnv::errn() << scprintf("messproc:recvit: tried %d bytes of type %d, ",bytes,type);
  abort();
}

void
ProcMessageGrp::raw_send(int target, const void* data, int nbyte)
{
  sendit(sync_messages, target, -1, data, nbyte);
}

void
ProcMessageGrp::raw_sendt(int target, int type, const void* data, int nbyte)
{
  sendit(type_messages, target, type, data, nbyte);
}

void
ProcMessageGrp::raw_recv(int sender, void* data, int nbyte)
{
  int last_size, last_type;
  recvit(sync_messages, sender, -1, data, nbyte, last_size, last_type);
}

void
ProcMessageGrp::raw_recvt(int type, void* data, int nbyte)
{
  int last_size, last_type;
  recvit(type_messages, -1, type, data, nbyte, last_size, last_type);
}

void
ProcMessageGrp::raw_bcast(void* data, int nbyte, int from)
{
}

int
ProcMessageGrp::probet(int type)
{
  message_t *i;

  for (i=type_messages; i!=0; i = i->p) {
      if (i->type == type || type == -1) {
          return 1;
        }
    }

  return 0;
}

void
ProcMessageGrp::sync()
{
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/messshm.cc0000644001335200001440000002633210143027602017467 0ustar  cljanssusers//
// messshm.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//


#include 
#include 
#include 
#include 
#include 


#include 
#include 
#include 

using namespace std;
using namespace sc;

//#define DEBUG

#ifndef SEM_A
#  define SEM_A 0200
#endif

#ifndef SEM_R
#  define SEM_R 0400
#endif

/* NALIGN is the byte boundary that we align data on. */
#define NALIGN 8
#define ROUNDUPTOALIGN(n) (((n) + (NALIGN-1)) & ~(NALIGN-1))

static ClassDesc ShmMessageGrp_cd(
  typeid(ShmMessageGrp),"ShmMessageGrp",1,"public intMessageGrp",
  0, create, 0);

ShmMessageGrp::ShmMessageGrp()
{
  initialize();
}

ShmMessageGrp::ShmMessageGrp(int nprocs)
{
  initialize(nprocs);
}

ShmMessageGrp::ShmMessageGrp(const Ref& keyval):
  intMessageGrp(keyval)
{
  int nprocs = keyval->intvalue("n");
  if (keyval->error() != KeyVal::OK) initialize();
  else initialize(nprocs);
}

void ShmMessageGrp::sync()
{
  int i;
  for (i=0; in_sync++;
      if (commbuf[i]->n_sync >= n()-1) {
          while(commbuf[i]->n_wait_for_change) {
              put_change(i);
              commbuf[i]->n_wait_for_change--;
            }
        }
      release_write(i);
    }
  wait_for_write(me());
  while (commbuf[me()]->n_sync < n()-1) {
      commbuf[me()]->n_wait_for_change++;
      release_write(me());
      get_change(me());
      wait_for_write(me());
    }
  commbuf[me()]->n_sync -= n()-1;
  while(commbuf[me()]->n_wait_for_change) {
      put_change(me());
      commbuf[me()]->n_wait_for_change--;
    }
  release_write(me());
}

ShmMessageGrp::~ShmMessageGrp()
{
  // sync the nodes
  sync();

  // make sure node zero is las to touch the shared memory
  if (me() == 0) {
      wait_for_write(0);
      while (commbuf[0]->n_sync < n()-1) {
          commbuf[0]->n_wait_for_change++;
          release_write(0);
          get_change(0);
          wait_for_write(0);
        }
      release_write(0);
      shmdt((SHMTYPE)sharedmem);
      // release the memory
      shmctl(shmid,IPC_RMID,0);

      for (int i=0; in_sync++;
      while(commbuf[0]->n_wait_for_change) {
          put_change(0);
          commbuf[0]->n_wait_for_change--;
        }
      shmdt((SHMTYPE)sharedmem);
      release_write(0);
    }
}

void ShmMessageGrp::initialize()
{
  int nprocs = atoi(getenv("NUMPROC"));
  if (!nprocs) nprocs = 1;
  initialize(nprocs);
}

void ShmMessageGrp::initialize(int nprocs)
{
  int i;
  void* nextbuf;

  semdec.sem_num = 0;
  semdec.sem_op = -1;
  semdec.sem_flg = 0;
  seminc.sem_num = 0;
  seminc.sem_op =  1;
  seminc.sem_flg = 0;

  // Each node gets a buffer for incoming data.
  shmid = shmget(IPC_PRIVATE,
                 nprocs * sizeof(commbuf_t),
                 IPC_CREAT | SHM_R | SHM_W);

  // Attach the shared segment.
  nextbuf = sharedmem = shmat(shmid,0,0);

#ifdef SEMCTL_REQUIRES_SEMUN
  semun semzero;
  semzero.val = 0;
  semun semone;
  semone.val = 1;
#else
  int semzero = 0;
  int semone = 1;
#endif

  // Each shared memory segment gets a semaphore to synchronize access.
  semid = semget(IPC_PRIVATE,nprocs,IPC_CREAT | SEM_R | SEM_A );
  if (semid == -1) {
      perror("semget");
      exit(-1);
    }
  
  change_semid = semget(IPC_PRIVATE,nprocs,IPC_CREAT | SEM_R | SEM_A );
  if (change_semid == -1) {
      perror("semget");
      exit(-1);
    }

  for (i=0; inmsg = 0;
      // and no outstanding waits
      commbuf[i]->n_wait_for_change = 0;
      commbuf[i]->n_sync = 0;
      nextbuf = (void*)(((char*)nextbuf) + sizeof(commbuf_t));
    }

  // Create the remaining nodes.
  int mynodeid = 0;
  for (i=1; i
ShmMessageGrp::clone(void)
{
  Ref smgrp = new ShmMessageGrp(n());
  return smgrp;
}

int ShmMessageGrp::basic_probe(int msgtype)
{
  int i;
  msgbuf_t *message;

  wait_for_write(me());

  message = (msgbuf_t*)commbuf[me()]->buf;
  for (i=0; inmsg; i++) {
      if ((msgtype == -1) || (msgtype == message->type)) {
          release_write(me());
          return 1;
        }
      message = NEXT_MESSAGE(message);
    }

  release_write(me());

  return 0;
}

void ShmMessageGrp::basic_recv(int type, void* buf, int bytes)
{
  int size;
  int i;
  msgbuf_t *message,*lastmessage;

#ifdef DEBUG
  ExEnv::outn() << "ShmGrp: basic_recv: "
       << "type = " << type << ' '
       << "buf = " << buf << ' '
       << "bytes = " << bytes << ' '
       << "me = " << me() << endl;
  print_buffer(me(),me());
#endif

  look_for_message:

  wait_for_write(me());

  message = (msgbuf_t*)commbuf[me()]->buf;
  for (i=0; inmsg; i++) {
      if (message->type == type) break;
      message = NEXT_MESSAGE(message);
    }
  if (i==commbuf[me()]->nmsg) {
      commbuf[me()]->n_wait_for_change++;
      release_write(me());
      get_change(me());
      goto look_for_message;
    }

  if (bytes < message->size) {
      ExEnv::errn() << scprintf("messshm.cc: recv buffer too small\n");
      abort();
    }
  if (bytes < message->size) size = bytes;
  else size = message->size;

  // Copy the data.
  memcpy(buf,((char*)message) + sizeof(msgbuf_t),size);

  // Find the lastmessage.
  lastmessage = (msgbuf_t*)commbuf[me()]->buf;
  for (i=0; inmsg; i++) {
      lastmessage = NEXT_MESSAGE(lastmessage);
    }

  // Repack the message buffer.
  memmove(message,NEXT_MESSAGE(message),
          (size_t)((char*)lastmessage)-(size_t)((char*)NEXT_MESSAGE(message)));

  commbuf[me()]->nmsg--;

  while(commbuf[me()]->n_wait_for_change) {
      put_change(me());
      commbuf[me()]->n_wait_for_change--;
    }

  release_write(me());
}

void ShmMessageGrp::basic_send(int dest, int type, const void* buf, int bytes)
{
  int i;
  msgbuf_t *availmsg;

#ifdef DEBUG
  ExEnv::outn() << "ShmGrp: basic_send: "
       << "dest = " << dest << ' '
       << "type = " << type << ' '
       << "buf = " << buf << ' '
       << "bytes = " << bytes << ' '
       << "me = " << me() << endl;
#endif

  if (dest>=n()) {
      //debug_start("bad destination");
      ExEnv::errn() << scprintf("ShmMessageGrp::basic_send: bad destination\n");
      abort();
    }

  try_send_again:

  // Obtain write access to the dest's incoming buffer.
  wait_for_write(dest);

  availmsg = (msgbuf_t*)commbuf[dest]->buf;
  for (i=0; inmsg; i++) {
      availmsg = NEXT_MESSAGE(availmsg);
    }
  if (  (((char*)availmsg) + ROUNDUPTOALIGN(sizeof(msgbuf_t) + bytes))
        > (((char*)commbuf[dest]) + sizeof(commbuf_t))) {
      if (me() == dest) {
          // sending a message to myself and the buffer is full
          // --cannot recover
          ExEnv::errn() << scprintf("commbuf size exceeded on %d\n",me());
          ExEnv::errn() << scprintf(" availmsg = 0x%x\n",availmsg);
          ExEnv::errn() << scprintf(" commbuf[%d] + sizeof(commbuf_t) = 0x%x\n",
                           dest,((char*)commbuf[dest]) + sizeof(commbuf_t));
          ExEnv::errn() << scprintf(" size = %d\n",bytes);
          abort();
        }
      else {
          // try to recover from a full buffer by waiting for the dest
          // to read some data.
          commbuf[dest]->n_wait_for_change++;
          release_write(dest);
          get_change(dest);
          goto try_send_again;
        }
    }
  availmsg->from = me();
  availmsg->type = type;
  availmsg->size = bytes;
  memcpy(((char*)availmsg) + sizeof(msgbuf_t),buf,bytes);
  commbuf[dest]->nmsg++;

  // let the dest know that there is more data in the buffer
  while(commbuf[dest]->n_wait_for_change) {
      put_change(dest);
      commbuf[dest]->n_wait_for_change--;
    }

  // Release write access to the dest's buffer.
  release_write(dest);
}

msgbuf_t * ShmMessageGrp::NEXT_MESSAGE(msgbuf_t *m)
{
  msgbuf_t *r;
  if (m->size < 0) {
      ExEnv::errn() << scprintf("NEXT_MESSAGE: m->size = %d (real %d)\n",
                       m->size,sizeof(msgbuf_t) + m->size + m->size%8);
      //debug_start("m->size < 0");
      ExEnv::errn() << scprintf("messshm.cc: m->size < 0\n");
      abort();
    }
  r = ((msgbuf_t*)(((char*)m) + ROUNDUPTOALIGN(sizeof(msgbuf_t) + m->size)));
  return r;
}

void ShmMessageGrp::get_change(int node)
{
  semdec.sem_num = node;
  semop(change_semid,&semdec,1);
  semdec.sem_num = 0;
}

void ShmMessageGrp::put_change(int node)
{
  seminc.sem_num = node;
  semop(change_semid,&seminc,1);
  seminc.sem_num = 0;  

}

// Obtain a lock for writing to the node's buffer.
void ShmMessageGrp::wait_for_write(int node)
{
  semdec.sem_num = node;
  semop(semid,&semdec,1);
  semdec.sem_num = 0;
}

// Release lock for writing to node's buffer.
void ShmMessageGrp::release_write(int node)
{
  seminc.sem_num = node;
  semop(semid,&seminc,1);
  seminc.sem_num = 0;
}

#ifdef DEBUG
void ShmMessageGrp::print_buffer(int node, int me)
{
  int i;
  msgbuf_t *message;
  message = (msgbuf_t*)commbuf[node]->buf;

  ExEnv::outn() << scprintf("Printing buffer for node %d on node %d\n",node,me);
  for (i=0; inmsg; i++) {
      ExEnv::outn() <<
          scprintf(" on node %2d: to=%2d, bytes=%6d, type=%10d, from=%2d\n",
                   me,
                   node,
                   message->size,
                   message->type,
                   message->from);
      ExEnv::outn().flush();
      message = NEXT_MESSAGE(message);
    }

}
#endif

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/messshm.h0000644001335200001440000000646310143027602017334 0ustar  cljanssusers//
// messshm.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_group_messshm_h
#define _util_group_messshm_h

#include 
#include 
#include 
#include 
#include 

#include 

namespace sc {

#define SHMCOMMBUFSIZE 1500000

/* Set the maximum number of processors (including the host). */
#define MAXPROCS 17


struct commbuf_struct {
    int nmsg;
    int n_wait_for_change;
    int n_sync;
    char buf[SHMCOMMBUFSIZE];
};
typedef struct commbuf_struct commbuf_t;

struct msgbuf_struct {
    int type;
    int from;
    int size;
};
typedef struct msgbuf_struct msgbuf_t;

/** The ShmMessageGrp class is an implementation of MessageGrp that
allows multiple process to be started that communicate with shared memory.
This only provides improved performance if you have multiple CPU's in a
symmetric multiprocessor configuration.  Nonetheless, it is quite useful on
a single CPU for tracking down bugs.
*/
class ShmMessageGrp: public intMessageGrp {
  protected:
    void basic_send(int target, int type, const void* data, int nbyte);
    void basic_recv(int type, void* data, int nbyte);
    int basic_probe(int type);
    void initialize(int nprocs);
    void initialize();

    // previously static variables
    commbuf_t *commbuf[MAXPROCS];
    int shmid;
    int semid;
    int change_semid;
    void* sharedmem;
    struct sembuf semdec;
    struct sembuf seminc;

    // previously static functions for semephore operations
    msgbuf_t *NEXT_MESSAGE(msgbuf_t *m);
    void get_change(int node);
    void put_change(int node);
    void wait_for_write(int node);
    void release_write(int node);
#ifdef DEBUG
    void print_buffer(int node, int me);
#endif
  public:
    /// Reads the number of processors from environmental variable NUMPROC.
    ShmMessageGrp();
    /** The ShmMessageGrp KeyVal constructor takes a single keyword that
       specifies the number of processors.  Here is an example of a
       ParsedKeyVal input that creates a ShmMessageGrp that runs on four
       processors:

       
       message: n = 4
       

    */
    ShmMessageGrp(const Ref&);
    /// Initialize ShmMessageGrp to use nprocs processors.
    ShmMessageGrp(int nprocs);
    ~ShmMessageGrp();
    void sync();

    Ref clone(void);
};

}
     
#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/messtest.cc0000644001335200001440000001707207452522327017675 0ustar  cljanssusers//
// messtest.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

// Force linkages:
//#ifndef __PIC__
#ifndef PUMAGON
#   include 
    static ForceLink fl0;
#endif
# ifdef HAVE_MPI
#   include 
    static ForceLink fl2;
# endif
//#endif

class A: virtual public SavableState {
  private:
    int ia;
    int n;
    int* array;
    double d;
  public:
    A(int size);
    A(const Ref&);
    A(StateIn&);
    ~A();
    void save_data_state(StateOut&);
    inline int& a() { return ia; };
    virtual void print (ostream&s = cout)
    {
      s << "A::a = " << a() << '\n';
      s << "A::array = {";
      for (int i=0; i&keyval):
  ia(keyval->intvalue("a")),
  n(keyval->intvalue("n")),
  d(-1.24)

{
  array = new int[n];
  for (int i=0; i, create);

void test(const Ref&, int source, int target);
void test_hcube(int nproc, int root, int fwd);

int
main(int argc, char**argv)
{
  Ref grp = MessageGrp::initial_messagegrp(argc, argv);

  Ref debugger;

  if (grp.null()) {
      const char* input = SRCDIR "/messtest.in";
      const char* keyword = "message";

      if (argc >= 2) input = argv[1];
      if (argc >= 3) keyword = argv[2];

      Ref keyval = new ParsedKeyVal(input);

      grp << keyval->describedclassvalue(keyword);

      debugger << keyval->describedclassvalue(":debug");

      if (grp.null()) {
          cerr << scprintf("Couldn't initialize MessageGrp\n");
          abort();
        }
    }

  if (debugger.nonnull()) {
      debugger->set_exec(argv[0]);
      debugger->set_prefix(grp->me());
    }

  Debugger::set_default_debugger(debugger);

  grp->sync();
  if (grp->n() > 1) {
      BcastState bc(grp,1);
      bc.bcast(debugger);
      bc.flush();
    }
  grp->sync();
  if (debugger.nonnull()) {
      debugger->set_exec(argv[0]);
      debugger->set_prefix(grp->me());
      debugger->traceback();
    }
  grp->sync();

  if (0 && grp->me() == 0) {
      test_hcube(3, 0, 1);
      test_hcube(39, 0, 1);
      test_hcube(16, 0, 1);
      test_hcube(17, 4, 1);
      test_hcube(17, 4, 0);
      test_hcube(1, 0, 0);
    }

  grp->sync();

  if (grp->n() >= 3) {
      test(grp, 2, 1);
    }
  else {
      test(grp, 0, 0);
    }

  int testsum = 1;
  grp->sum(&testsum,1);
  if (testsum != grp->n()) {
      cerr << scprintf("WARNING: sum wrong\n");
    }

  double testdsum = 1.0;
  grp->sum(&testdsum,1);
  cout << scprintf("on %d testdsum = %4.1f\n", grp->me(), testdsum);

  grp->sync();
  grp = 0;
  return 0;
}

void
test_hcube(int nproc, int root, int fwd)
{
  int i, j;
  Ref *gmi = new Ref[nproc];
  for (i=0; iforwards();
        }
      else {
          gmi[j]->backwards();
        }
    }
  while (!gmi[0]->done()) {
      cout << scprintf("------ step %d of %d ------\n", iter, gmi[0]->n());
      for (j=0; jsend()) {
              if (0 <= gmi[j]->sendto() && gmi[j]->sendto() < nproc) {
                  if (gmi[gmi[j]->sendto()]->recvfrom() == j) {
                      cout << scprintf(" %d -> %d\n", j, gmi[j]->sendto());
                    }
                  else {
                      cout << scprintf(" %d -> (%d)\n", j, gmi[j]->sendto());
                    }
                }
              else {
                  cout << scprintf(" %d -> %d?\n", j, gmi[j]->sendto());
                }
            }
          else if (gmi[j]->recv()) {
              if (0 <= gmi[j]->recvfrom() && gmi[j]->recvfrom() < nproc) {
                  if (gmi[gmi[j]->recvfrom()]->sendto() == j) {
                      // to be printed by sender
                    }
                  else {
                      cout << scprintf(" (%d) -> %d\n", gmi[j]->recvfrom(), j);
                    }
                }
              else {
                  cout << scprintf(" %d? -> %d\n", gmi[j]->recvfrom(), j);
                }
            }
        }
      for (j=0; jnext();
      iter++;
    }
  cout.flush();
}

void
test(const Ref& grp, int source, int target)
{
  Ref a,b;
  const int nca = 1000000;
  char ca[nca];
  
  if (grp->me() == source) {
      StateSend so(grp);
      //so.set_buffer_size(5);
      so.target(target);
      a = new A(10);
      SavableState::save_state(a,so);
      so.flush();
      grp->send(target, ca, nca);
      if (source != target) grp->recv(target, ca, nca);
    }

  if (grp->me() == target) {
      StateRecv si(grp);
      //si.set_buffer_size(5);
      si.source(source);
      b << SavableState::restore_state(si);
      if (source != target) grp->send(source, ca, nca);
      grp->recv(source, ca, nca);
    }

  if (grp->me() == target) {
      cout << "target:" << endl;
      b->print();
    }

  grp->sync();

  if (grp->me() == source) {
      cout << "source:" << endl;
      a->print();
    }

  ///////////////////////////////////////////////////
  // Test broadcast

  if (source != target) {
      grp->sync();

      b = 0;
  
      if (grp->me() == source) {
          BcastStateSend so(grp);
          SavableState::save_state(a,so);
        }
      else {
          BcastStateRecv si(grp,source);
          b << SavableState::restore_state(si);
        }

      if (grp->me() == target) {
          cout << "bcast target:" << endl;
          b->print();
        }
    }

}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/messtest.in0000644001335200001440000000040707356434461017714 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode.

procmessage: ()

shmmessage: (
  n = 4
  )

mpimessage: (
  )

message = $:shmmessage

debug: (
   cmd = "echo $(PREFIX) $(EXEC) $(PID)"
   wait_for_debugger = no
  )mpqc-2.3.1/src/lib/util/group/mstate.cc0000644001335200001440000003203207452522327017314 0ustar  cljanssusers//
// mstate.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#include 

#include 

using namespace std;
using namespace sc;

#define DEBUG 0

// This sets up a communication buffer.  It is made up of a of
// an integer that gives the number of bytes used in the buffer
// by the data region of size bufsize.
static
void
obtain_buffer(int*& nbuf_buffer, char*& send_buffer, int& nheader,
              char*& buffer, int& bufsize, int size)
{
  if (size == bufsize) return;
  if (send_buffer) delete[] (int*) send_buffer;

  bufsize = size;

  int min_bytes_to_allocate = bufsize + sizeof(int);
  int ints_to_allocate = min_bytes_to_allocate/sizeof(int);
  if (min_bytes_to_allocate%sizeof(int)) ints_to_allocate++;

  nheader = sizeof(int);
  int * isend_buffer = new int[ints_to_allocate];
  send_buffer = (char*) isend_buffer;
  buffer = (char*) & isend_buffer[1];
  nbuf_buffer = isend_buffer;
}

static
void
release_buffer(char* send_buffer)
{
  if (send_buffer) delete[] (int*)send_buffer;
}

///////////////////////////////////////////////////////////////////////////
// MsgStateSend member functions

MsgStateSend::MsgStateSend(const Ref&grp_):
  grp(grp_)
{
  nbuf = 0;
  bufsize = 0;
  send_buffer = 0;
  node_to_node_ = 1;
  obtain_buffer(nbuf_buffer,send_buffer,nheader,buffer,bufsize,8192);
}

MsgStateSend::~MsgStateSend()
{
  release_buffer(send_buffer);
}

void
MsgStateSend::set_buffer_size(int size)
{
  flush();
  obtain_buffer(nbuf_buffer,send_buffer,nheader,buffer,bufsize,size);
}

int
MsgStateSend::put_array_void(const void* vd, int n)
{
  const char* d = (const char*) vd;
  int remaining = n;

  while (remaining) {
      if (nbuf == bufsize) flush();
      int ncurrent;
      if (bufsize - nbuf < remaining) {
          ncurrent = bufsize - nbuf;
        }
      else {
          ncurrent = remaining;
        }
      memcpy(&buffer[nbuf],d,ncurrent);
      remaining -= ncurrent;
      nbuf += ncurrent;
      d = &d[ncurrent];
    }
  return n;
}

int
MsgStateSend::put(const ClassDesc*cd)
{
  int index = grp->classdesc_to_index(cd);
  return StateOut::put(index);
}

int
MsgStateSend::put(char d)
{
  return StateOut::put(d);
}

int
MsgStateSend::put(unsigned int d)
{
  return StateOut::put(d);
}

int
MsgStateSend::put(int d)
{
  return StateOut::put(d);
}

int
MsgStateSend::put(float d)
{
  return StateOut::put(d);
}


int
MsgStateSend::put(double d)
{
  return StateOut::put(d);
}

int
MsgStateSend::put(const char* d, int n)
{
  return StateOut::put(d, n);
}

int
MsgStateSend::put(const unsigned int* d, int n)
{
  return StateOut::put(d, n);
}

int
MsgStateSend::put(const int* d, int n)
{
  return StateOut::put(d, n);
}

int
MsgStateSend::put(const float* d, int n)
{
  return StateOut::put(d, n);
}

int
MsgStateSend::put(const double* d, int n)
{
  return StateOut::put(d, n);
}

///////////////////////////////////////////////////////////////////////////
// MsgStateBufRecv member functions

static ClassDesc MsgStateBufRecv_cd(
  typeid(MsgStateBufRecv),"MsgStateBufRecv",1,"public StateIn",
  0, 0, 0);

MsgStateBufRecv::MsgStateBufRecv()
{
  grp = MessageGrp::get_default_messagegrp();
  nbuf = 0;
  ibuf = 0;
  send_buffer = 0;
  bufsize = 0;
  obtain_buffer(nbuf_buffer,send_buffer,nheader,buffer,bufsize,8192);
}

MsgStateBufRecv::MsgStateBufRecv(const Ref&grp_):
  grp(grp_)
{
  nbuf = 0;
  ibuf = 0;
  send_buffer = 0;
  bufsize = 0;
  obtain_buffer(nbuf_buffer,send_buffer,nheader,buffer,bufsize,8192);
}

MsgStateBufRecv::~MsgStateBufRecv()
{
  if (ibuf && (nbuf != ibuf)) {
      ExEnv::errn() << scprintf("MsgStateBufRecv::~MsgStateBufRecv(): buffer still has"
              " %d bytes of data on %d\n", nbuf - ibuf, grp->me());
    }
  release_buffer(send_buffer);
}

void
MsgStateBufRecv::set_buffer_size(int size)
{
  if (ibuf && (nbuf != ibuf)) {
      ExEnv::errn() << "MsgStateBufRecv::set_buffer_size(): old buffer has data"
           << endl;
    }
  obtain_buffer(nbuf_buffer, send_buffer, nheader, buffer, bufsize, size);
}

int
MsgStateBufRecv::get_array_void(void* vd, int n)
{
  char* d = (char*) vd;

  int remaining = n;

  while (remaining) {
      if (ibuf == nbuf) next_buffer();
      int ncurrent;
      if (nbuf - ibuf < remaining) {
          ncurrent = nbuf - ibuf;
        }
      else {
          ncurrent = remaining;
        }
      memcpy(d,&buffer[ibuf],ncurrent);
      remaining -= ncurrent;
      ibuf += ncurrent;
      d = &d[ncurrent];
    }

  return n;
}

///////////////////////////////////////////////////////////////////////////
// MsgStateRecv member functions

MsgStateRecv::MsgStateRecv(const Ref&grp_):
  MsgStateBufRecv(grp_)
{
  node_to_node_ = 1;
}

MsgStateRecv::~MsgStateRecv()
{
}

int
MsgStateRecv::version(const ClassDesc* cd)
{
  if (!cd) return -1;
  return cd->version();
}

int
MsgStateRecv::get(const ClassDesc**cd)
{
  int index;
  int r = StateIn::get(index);
  *cd = grp->index_to_classdesc(index);
  if (!*cd) {
      ExEnv::errn() << "MsgStateRecvt::get(const ClassDesc**cd): "
           << "class not available on this processor:"
           << endl;
      ExEnv::errn() << " index = " << index << endl;
      abort();
    }
  return r;
}

int
MsgStateRecv::get(char& d, const char *key)
{
  return StateIn::get(d,key);
}

int
MsgStateRecv::get(int& d, const char *key)
{
  return StateIn::get(d,key);
}

int
MsgStateRecv::get(unsigned int& d, const char *key)
{
  return StateIn::get(d,key);
}

int
MsgStateRecv::get(float& d, const char *key)
{
  return StateIn::get(d,key);
}

int
MsgStateRecv::get(double& d, const char *key)
{
  return StateIn::get(d,key);
}

int
MsgStateRecv::get(char*& d)
{
  return StateIn::get(d);
}

int
MsgStateRecv::get(unsigned int*& d)
{
  return StateIn::get(d);
}

int
MsgStateRecv::get(int*& d)
{
  return StateIn::get(d);
}

int
MsgStateRecv::get(float*& d)
{
  return StateIn::get(d);
}

int
MsgStateRecv::get(double*& d)
{
  return StateIn::get(d);
}

///////////////////////////////////////////////////////////////////////////
// StateSend member functions

StateSend::StateSend(const Ref&grp_):
  MsgStateSend(grp_),
  target_(0)
{
}

StateSend::~StateSend()
{
  flush();
}

void
StateSend::flush()
{
  if (nbuf == 0) return;
  *nbuf_buffer = nbuf;
  translate_->translator()->to_external(nbuf_buffer,1);
  grp->raw_send(target_, send_buffer, nbuf + nheader);
  nbuf = 0;
}

void
StateSend::target(int t)
{
  target_ = t;
  ps_.clear();
}

///////////////////////////////////////////////////////////////////////////
// StateRecv member functions

StateRecv::StateRecv(const Ref&grp_):
  MsgStateRecv(grp_),
  source_(0)
{
}

void
StateRecv::next_buffer()
{
  grp->raw_recv(source_, send_buffer, bufsize+nheader);
  translate_->translator()->to_native(nbuf_buffer,1);
  nbuf = *nbuf_buffer;
  ibuf = 0;
}

void
StateRecv::source(int s)
{
  source_ = s;
  ps_.clear();
}

///////////////////////////////////////////////////////////////////////////
// BcastStateSend member functions

BcastStateSend::BcastStateSend(const Ref&grp_):
  MsgStateSend(grp_)
{
}

BcastStateSend::~BcastStateSend()
{
  flush();
}

void
BcastStateSend::flush()
{
  if (nbuf == 0) return;
  *nbuf_buffer = nbuf;
  translate_->translator()->to_external(nbuf_buffer,1);
  grp->raw_bcast(send_buffer, nbuf + nheader, grp->me());
  nbuf = 0;
}

///////////////////////////////////////////////////////////////////////////
// BcastStateRecv member functions

BcastStateRecv::BcastStateRecv(const Ref&grp_, int s):
  MsgStateRecv(grp_)
{
  source(s);
}

void
BcastStateRecv::source(int s)
{
  if (s == grp->me()) {
      ExEnv::errn() << scprintf("BcastStateRecv::source(%d): cannot receive my own"
              " broadcast\n", s);
      abort();
    }
  source_ = s;
  ps_.clear();
}

void
BcastStateRecv::next_buffer()
{
  grp->raw_bcast(send_buffer, bufsize+nheader, source_);
  translate_->translator()->to_native(nbuf_buffer,1);
  nbuf = *nbuf_buffer;
  ibuf = 0;
}

///////////////////////////////////////////////////////////////////////////
// BcastState member functions

BcastState::BcastState(const Ref &grp, int source)
{
  if (grp->n() == 1) {
      recv_ = 0;
      send_ = 0;
    }
  else if (grp->me() == source) {
      recv_ = 0;
      send_ = new BcastStateSend(grp);
    }
  else {
      recv_ = new BcastStateRecv(grp,source);
      send_ = 0;
    }
}

BcastState::~BcastState()
{
  delete recv_;
  delete send_;
}

void
BcastState::bcast(int &a)
{
  if (recv_) recv_->get(a);
  else if (send_) send_->put(a);
}

void
BcastState::bcast(double &a)
{
  if (recv_) recv_->get(a);
  else if (send_) send_->put(a);
}

void
BcastState::bcast(int *&a, int n)
{
  if (recv_) recv_->get(a);
  else if (send_) send_->put(a,n);
}

void
BcastState::bcast(double *&a, int n)
{
  if (recv_) recv_->get(a);
  else if (send_) send_->put(a,n);
}

void
BcastState::flush()
{
  if (send_) send_->flush();
}

void
BcastState::set_buffer_size(int n)
{
  if (send_) send_->set_buffer_size(n);
  if (recv_) recv_->set_buffer_size(n);
}

void
BcastState::forget_references()
{
  if (send_) send_->forget_references();
}

///////////////////////////////////////////////////////////////////////////
// BcastStateRecv member functions

static ClassDesc BcastStateInBin_cd(
  typeid(BcastStateInBin),"BcastStateInBin",1,"public MsgStateBufRecv",
  0, create, 0);

BcastStateInBin::BcastStateInBin(const Ref&grp_,
                                 const char *filename):
  MsgStateBufRecv(grp_)
{
  opened_ = 0;
  open(filename);
}

BcastStateInBin::BcastStateInBin(const Ref &keyval)
{
  char *path = keyval->pcharvalue("file");
  if (!path) {
      ExEnv::errn() << "StateInBin(const Ref&): no path given" << endl;
    }
  opened_ = 0;
  open(path);
  delete[] path;
}

BcastStateInBin::~BcastStateInBin()
{
  close();
}

void
BcastStateInBin::next_buffer()
{
  if (grp->me() == 0) {
      // fill the buffer
#if HAVE_SGETN
      *nbuf_buffer = buf_->sgetn(buffer,bufsize);
#else
      *nbuf_buffer = buf_->xsgetn(buffer,bufsize);
#endif
      if (*nbuf_buffer == 0) {
          ExEnv::errn() << "BcastStateInBin: read failed" << endl;
          abort();
        }
      translate_->translator()->to_external(nbuf_buffer,1);
    }
  grp->raw_bcast(send_buffer, bufsize+nheader);
  translate_->translator()->to_native(nbuf_buffer,1);
  nbuf = *nbuf_buffer;
  ibuf = 0;
}

void
BcastStateInBin::close()
{
  if(opened_) delete buf_;
  opened_=0; buf_=0;
  nbuf = 0;
  ibuf = 0;

  classidmap_.clear();
  nextclassid_ = 0;
  classdatamap_.clear();
  ps_.clear();
}

int
BcastStateInBin::open(const char *path)
{
  file_position_ = 0;

  if (grp->me() == 0) { 
      if (opened_) close();

      filebuf *fbuf = new filebuf();
      fbuf->open(path, ios::in);
      if (!fbuf->is_open()) {
          ExEnv::errn() << "ERROR: BcastStateInBin: problems opening " << path << endl;
          abort();
        }
      buf_ = fbuf;
      opened_ = 1;
    }

  nbuf = 0;
  ibuf = 0;

  get_header();
  find_and_get_directory();

  return 0;
}

int
BcastStateInBin::tell()
{
  return file_position_;
}

void
BcastStateInBin::seek(int loc)
{
  file_position_ = loc;
#if defined(HAVE_PUBSEEKOFF)
  if (grp->me() == 0) {
      buf_->pubseekoff(loc,ios::beg,ios::in);
#  if  DEBUG
      ExEnv::outn() << "pubseekoff to " << loc << endl;
#  endif
    }
#elif defined(HAVE_SEEKOFF)
  if (grp->me() == 0) {
      buf_->seekoff(loc,ios::beg,ios::in);
#  if  DEBUG
      ExEnv::outn() << "seekoff to " << loc << endl;
#  endif
    }
#endif
  nbuf = 0;
  ibuf = 0;
}

int
BcastStateInBin::seekable()
{
#if defined(HAVE_PUBSEEKOFF) || defined(HAVE_SEEKOFF)
  return 1;
#else
  return 0;
#endif
}

int
BcastStateInBin::use_directory()
{
  return seekable();
}

int
BcastStateInBin::get_array_void(void* vd, int n)
{
  MsgStateBufRecv::get_array_void(vd, n);
  file_position_ += n;
#if DEBUG
  ExEnv::outn() << "Read " << n << " bytes:";
  for (int i=0; i
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma interface
#endif

#ifndef _util_group_mstate_h
#define _util_group_mstate_h

#include 
#include 
#include 
#include 

namespace sc {

/** The MsgStateSend is an abstract base class that sends objects
    to nodes in a MessageGrp.
*/
class MsgStateSend: public StateOut {
  private:
    // do not allow copy constructor or assignment
    MsgStateSend(const MsgStateSend&);
    void operator=(const MsgStateSend&);
  protected:
    Ref grp;
    int nbuf; // the number of bytes used in the buffer
    int bufsize; // the allocated size of the data buffer
    char* buffer; // the data buffer
    char* send_buffer; // the buffer used to send data (includes nbuf)
    int nheader; // nbuf + nheader = the number of bytes in send_buffer to send
    int* nbuf_buffer; // the pointer to the nbuf stored in the buffer

    int put_array_void(const void*, int);
  public:
    MsgStateSend(const Ref&);
    virtual ~MsgStateSend();

    /// Specializations must implement flush().
    virtual void flush() = 0;

    /** The buffer size of statein and stateout objects that communicate
        with each other must match. */
    void set_buffer_size(int);

    /** I only need to override put(const ClassDesc*) but C++ will
        hide all of the other put's so I must override everything. */
    int put(const ClassDesc*);
    int put(char r);
    int put(unsigned int r);
    int put(int r);
    int put(float r);
    int put(double r);
    int put(const char*,int);
    int put(const int*,int);
    int put(const unsigned int*,int);
    int put(const float*,int);
    int put(const double*,int);
};

/** The MsgStateBufRecv is an abstract base class that
    buffers objects sent through a MessageGrp.
*/
class MsgStateBufRecv: public StateIn {
  private:
    // do not allow copy constructor or assignment
    MsgStateBufRecv(const MsgStateBufRecv&);
    void operator=(const MsgStateBufRecv&);
  protected:
    Ref grp;
    int nbuf; // the number of bytes used in the buffer
    int ibuf; // the current pointer withing the buffer
    int bufsize; // the allocated size of the buffer
    char* buffer; // the data buffer
    char* send_buffer; // the buffer used to send data (includes nbuf)
    int nheader; // nbuf + nheader = the number of bytes in send_buffer to send
    int* nbuf_buffer; // the pointer to the nbuf stored in the buffer

    int get_array_void(void*,int);

    /// Specializations must implement next_buffer().
    virtual void next_buffer() = 0;
  public:
    /// MsgStateBufRecv can be initialized with a MessageGrp.
    MsgStateBufRecv(const Ref&);
    /// Use the default MessageGrp.
    MsgStateBufRecv();

    virtual ~MsgStateBufRecv();

    /** The buffer size of statein and stateout objects that communicate
        with each other must match. */
    void set_buffer_size(int);
};

/** The MsgStateRecv is an abstract base class that receives
    objects from nodes in a MessageGrp. */
class MsgStateRecv: public MsgStateBufRecv {
  private:
    // do not allow copy constructor or assignment
    MsgStateRecv(const MsgStateRecv&);
    void operator=(const MsgStateRecv&);
  public:
    /// MsgStateRecv must be initialized with a MessageGrp.
    MsgStateRecv(const Ref&);

    virtual ~MsgStateRecv();

    /** Returns the version of the ClassDesc.  This assumes that
        the version of the remote class is the same as that of
        the local class. */
    int version(const ClassDesc*);

    /** I only need to override get(ClassDesc**) but C++ will hide
        all of the other get's so I must override everything. */
    int get(const ClassDesc**);
    int get(char&r, const char *key = 0);
    int get(unsigned int&r, const char *key = 0);
    int get(int&r, const char *key = 0);
    int get(float&r, const char *key = 0);
    int get(double&r, const char *key = 0);
    int get(char*&);
    int get(unsigned int*&);
    int get(int*&);
    int get(float*&);
    int get(double*&);
};

/** StateSend is a concrete specialization of
    MsgStateSend that does the send part of point to
    point communication in a MessageGrp. */
class StateSend: public MsgStateSend {
  private:
    // do not allow copy constructor or assignment
    StateSend(const StateSend&);
    void operator=(const StateSend&);
  private:
    int target_;
  public:
    /// Create a StateSend given a MessageGrp.
    StateSend(const Ref&);

    ~StateSend();
    /// Specify the target node.
    void target(int);
    /// Flush the buffer.
    void flush();
};

/** StateRecv is a concrete specialization of
    MsgStateRecv that does the receive part of point to
    point communication in a MessageGrp. */
class StateRecv: public MsgStateRecv {
  private:
    // do not allow copy constructor or assignment
    StateRecv(const StateRecv&);
    void operator=(const StateRecv&);
  private:
    int source_;
  protected:
    void next_buffer();
  public:
    /// Create a StateRecv given a MessageGrp.
    StateRecv(const Ref&);
    /// Specify the source node.
    void source(int);
};

/** BcastStateSend does the send part of a broadcast of an object
    to all nodes.  Only one node uses a BcastStateSend and the rest
    must use a BcastStateRecv. */
class BcastStateSend: public MsgStateSend {
  private:
    // do not allow copy constructor or assignment
    BcastStateSend(const BcastStateSend&);
    void operator=(const BcastStateSend&);
  public:
    /// Create the BcastStateSend.
    BcastStateSend(const Ref&);

    ~BcastStateSend();
    /// Flush the data remaining in the buffer.
    void flush();
};

/** BcastStateRecv does the receive part of a broadcast of an
    object to all nodes.  Only one node uses a BcastStateSend and
    the rest must use a BcastStateRecv. */
class BcastStateRecv: public MsgStateRecv {
  private:
    // do not allow copy constructor or assignment
    BcastStateRecv(const BcastStateRecv&);
    void operator=(const BcastStateRecv&);
  protected:
    int source_;
    void next_buffer();
  public:
    /// Create the BcastStateRecv.
    BcastStateRecv(const Ref&, int source = 0);
    /// Set the source node.
    void source(int s);
};

/** This creates and forwards/retrieves data from either a BcastStateRecv
    or a BcastStateSend depending on the value of the argument to
    constructor. */
class BcastState {
  private:
    BcastStateRecv *recv_;
    BcastStateSend *send_;
  public:
    /// Create a BcastState object.  The default source is node 0.
    BcastState(const Ref &, int source = 0);

    ~BcastState();

    /** Broadcast data to all nodes.  After these are called
        for a group of data the flush member must be called
        to force the source node to actually write the data. */
    void bcast(int &);
    void bcast(double &);
    void bcast(int *&, int);
    void bcast(double *&, int);
    template  void bcast(Ref&a)
        {
          if (recv_) {
              a << SavableState::restore_state(*recv_);
            }
          else if (send_) {
              SavableState::save_state(a.pointer(),*send_);
            }
        }

    /** Force data to be written.  Data is not otherwise written
        until the buffer is full. */
    void flush();

    /** Call the StateOut or StateIn
        forget_references member. */
    void forget_references();

    /// Controls the amount of data that is buffered before it is sent.
    void set_buffer_size(int);
};

/** BcastStateBin reads a file in written by
    StateInBin on node 0 and broadcasts it to all nodes
    so state can be simultaneously restored on all nodes. */
class BcastStateInBin: public MsgStateBufRecv {
  private:
    // do not allow copy constructor or assignment
    BcastStateInBin(const BcastStateRecv&);
    void operator=(const BcastStateRecv&);
  protected:
    int opened_;
    int file_position_;
    std::streambuf *buf_;

    void next_buffer();
    int get_array_void(void*, int);
  public:
    /// Create the BcastStateRecv using the default MessageGrp.
    BcastStateInBin(const Ref &);
    /// Create the BcastStateRecv.
    BcastStateInBin(const Ref&, const char *filename);

    ~BcastStateInBin();

    virtual int open(const char *name);
    virtual void close();

    void seek(int loc);
    int seekable();
    int tell();
    int use_directory();
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/pool.cc0000644001335200001440000002163607452522327017000 0ustar  cljanssusers//
// pool.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 

using namespace std;
using namespace sc;

void
PoolData::check(void* lower_bound, void* upper_bound)
{
  if ((void*)this < lower_bound || (void*)this >= upper_bound) {
      ExEnv::errn() << scprintf("PoolData::check: this out of bounds\n");
      abort();
    }
  if (next_) {
      if ((void*)next_ < lower_bound || (void*)next_ >= upper_bound) {
          ExEnv::errn() << scprintf("PoolData::check: next_ out of bounds\n");
          abort();
        }
      if (next_->prev_ != this) {
          ExEnv::errn() << scprintf("PoolData::check: next pd doesn't point back\n");
          abort();
        }
      if ((char*)next_ != (char*)this + size_ + PoolData_aligned_size) {
          ExEnv::errn() << scprintf("PoolData::check: next_ not consistent with size\n");
          abort();
        }
      if (free_ && next_->free_) {
          ExEnv::errn() << scprintf("PoolData::check: free and next is free\n");
          abort();
        }
    }
  if (prev_) {
      if ((void*)prev_ < lower_bound || (void*)prev_ >= upper_bound) {
          ExEnv::errn() << scprintf("PoolData::check: prev_ out of bounds\n");
          abort();
        }
      if (prev_->next_ != this) {
          ExEnv::errn() << scprintf("PoolData::check: prev pd doesn't point back\n");
          abort();
        }
      if (free_ && prev_->free_) {
          ExEnv::errn() << scprintf("PoolData::check: free and prev is free\n");
          abort();
        }
    }
  if (free_) {
      PoolData* n = f.next_free_;
      PoolData* p = f.prev_free_;
      if (n) {
          if ((void*)n < lower_bound || (void*)n >= upper_bound) {
              ExEnv::errn() << scprintf("PoolData::check: next free out of bounds\n");
              abort();
            }
          if (n->f.prev_free_ != this) {
              ExEnv::errn() << scprintf(
                      "PoolData::check: next free pd doesn't point back\n");
              abort();
            }
        }
      if (p) {
          if ((void*)p < lower_bound || (void*)p >= upper_bound) {
              ExEnv::errn() << scprintf("PoolData::check: prev free out of bounds\n");
              abort();
            }
          if (p->f.next_free_ != this) {
              ExEnv::errn() << scprintf(
                      "PoolData::check: prev free pd doesn't point back\n");
              abort();
            }
        }
    }
}

Pool::Pool(size_t size):
  size_(size)
{

  // Initialize the first and last members of the data list.
  firstdatum_ = (PoolData*)align_pool_data((void*)((char*)this+sizeof(Pool)));

  if ((char*)this + size <= (char*) firstdatum_) {
      ExEnv::errn() << scprintf("Pool::Pool: not given enough space\n");
      abort();
    }
  
  size_t firstdatum_size = align_pool_data_downward((size_t)
                                                    (((char*)this+size)
                                                    - (char*)firstdatum_));
  new(firstdatum_) PoolData(firstdatum_size);

  firstdatum_->prev_next(0,0);

  // Initialize the free lists.
  int i;
  for (i=0; isize_);
  d->free_ = 1;
  PoolData* tmp = freelist_[slot];
  d->next_free(tmp);
  d->prev_free(0);
  freelist_[slot] = d;
  if (tmp) tmp->prev_free(d);
#ifdef DEBUG_POOL
  d->check();
  if (d->next()) d->next()->check();
  if (d->prev()) d->prev()->check();
#endif
}

void
Pool::freelist_del(PoolData*d)
{
  if (d->next_free()) d->next_free()->prev_free(d->prev_free());
  if (d->prev_free()) d->prev_free()->next_free(d->next_free());
  else {
      int slot = freelist_find_slot(d->size_);
      freelist_[slot] = d->next_free();
    }
  d->free_ = 0;
#ifdef DEBUG_POOL
  d->check();
  if (d->next()) d->next()->check();
  if (d->prev()) d->prev()->check();
#endif
}

int
Pool::freelist_find_slot(size_t size)
{
  int slot = 0;
  size_t mask = ~ (size_t)0;
  while(mask & size) {
      slot++;
      mask <<= 1;
    }
  return slot;
}

void*
Pool::allocate(size_t size)
{
  int slot = freelist_find_slot(size);
  for (int i=slot; inext_free()) {
          if (j->size_ >= size) {
              freelist_del(j);
              // Maybe need to break this chunk into two pieces.
              if (j->size_ > size + PoolData_aligned_size) {
                  PoolData* freechunk = (PoolData*)((char*)j
                                                    + PoolData_aligned_size
                                                    + size);
                  new(freechunk) PoolData(j->size_ - size);
                  freechunk->prev_next(j,j->next());
                  if (freechunk->next()) freechunk->next()->prev(freechunk);
                  j->size_ = size;
                  j->next(freechunk);
                  freelist_add(freechunk);
                }
#ifdef DEBUG_POOL
              j->check();
              if (j->next()) j->next()->check();
              if (j->prev()) j->prev()->check();
#endif
              return j->data();
            }
        }
    }
  return 0;
}

void
Pool::release(void* v)
{
  PoolData *d = voidptr_to_pd(v);
  if (d->prev() && d->prev()->free_) {
      freelist_del(d->prev());
      d->prev()->size_ += d->size_ + PoolData_aligned_size;
      d->prev()->next(d->next());
      if (d->next()) d->next()->prev(d->prev());
      d->set_magic(0);
      d = d->prev();
    }
  if (d->next() && d->next()->free_) {
      freelist_del(d->next());
      d->next()->set_magic(0);
      d->size_ += d->next()->size_ + PoolData_aligned_size;
      if (d->next()->next()) d->next()->next()->prev(d);
      d->next(d->next()->next());
    }
  freelist_add(d);
}

static void
print_pooldata(ostream&o,PoolData*d,int free)
{
  PoolData *next,*prev;
  if (free) {
      next = d->next_free();
      prev = d->prev_free();
    }
  else {
      next = d->next();
      prev = d->prev();
    }

  o << scprintf("    PoolData: size=%d", d->size_);
  if (d->free_) o << scprintf(", free");
  else o << scprintf(", allocated");
  if (!prev) o << scprintf(", first");
  if (!next) o << scprintf(", last");
  o << endl;
  if (next) print_pooldata(o,next,free);
}

void
Pool::print(ostream&o)
{
  o << scprintf("Memory Pool:\n");
  o << scprintf("  data chain:\n");
  print_pooldata(o,firstdatum_,0);
  for (int i=0; inext()) {
      j->check(this,(void*)((char*)this+size_));
      size += PoolData_aligned_size + j->size_;
    }
  
  if (size != size_) {
      ExEnv::errn() << scprintf("Pool::check(): inconsistent sizes\n");
      ExEnv::errn() << scprintf("  computed: %d\n",size);
      ExEnv::errn() << scprintf("  actual:   %d\n",size_);
      abort();
    }

  // make sure that all data is accounted for
  for (j=firstdatum_; j; j = j->next()) {
      j->flags_ = 1;
    }
  for (int i=0; inext_free()) {
          j->flags_ = 0;
        }
    }
  for (j=firstdatum_; j; j = j->next()) {
      if (j->free_ && j->flags_) {
          ExEnv::errn() << scprintf("Pool::check: free data not in freelist\n");
          abort();
        }
    }
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/pool.h0000644001335200001440000001533207751330125016631 0ustar  cljanssusers//
// pool.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma interface
#endif

#ifndef _util_group_pool_h
#define _util_group_pool_h

#include 
#include 
#include 

#include 

#undef DEBUG_POOL

namespace sc {

const int pool_data_alignment_bit = 3;
//const int pool_data_alignment_bit = 14;
const size_t pool_data_alignment = 1<
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 

#include 
#include 

using namespace std;
using namespace sc;

class Double {
  private:
    static Pool* pool_;
    static Double* list;
    Double* next;
    Double* prev;
    double* d;
    int size;
    static void zaplist(Double*);
  public:
    Double(size_t size);
    ~Double();
    void zap();
    static void zapall();
    void clear();
    static void pool(Pool*);
};

Double* Double::list = 0;
Pool* Double::pool_ = 0;

void
Double::clear()
{
  if (d) pool_->release(d);
  d = 0;
  size = 0;
}

void
Double::zapall()
{
  zaplist(list);
}

void
Double::zaplist(Double*l)
{
  for (Double* i=l; i; i = i->next) {
      i->zap();
    }
}

Double::Double(size_t s):
  size(s)
{
  if (!pool_) {
      cerr << scprintf("Double::Double: Pool not initialized\n");
      abort();
    }
  d = pool_->allocate_double(size);
  if (!d) {
      //cout << scprintf("\nDouble::Double allocation of size %d failed\n",
      //                 size);
      cout << "F" << endl;
      size = 0;
    }
  next = list;
  prev = 0;
  list = this;
  if (next) next->prev = this;
}

Double::~Double()
{
  clear();
  if (next) next->prev = prev;
  if (prev) prev->next = next;
  else list = next;
}

void
Double::zap()
{
  int i;
  int* x = (int*)d;
  for (i=0; icheck();

  pool->print();
  cout << endl;

  Double t1(10);

  Double::zapall();

  pool->check();

  pool->print();
  cout << endl;

  Double t2(10000);

  Double::zapall();

  pool->check();

  Double t3(100);

  Double::zapall();

  pool->check();
  
  pool->print();
  cout << endl;

  Double::zapall();

  pool->check();
  
  pool->print();
  cout << endl;

  t2.clear();

  pool->check();
  
  pool->print();
  cout << endl;

  Double t4(100);

  pool->check();

  pool->print();
  cout << endl;

  t1.clear();
  t4.clear();
  t3.clear();

  pool->check();

  pool->print();
  cout << endl;

}

void
test2(Pool*pool)
{
  int i, ii;

  const int npass = 10;
  const int nd = 512;
  Double* d[nd];

  for (i=0; i 0) {
              // allocate data
              size_t size = lrand48() & 0x03ff;
              d[i] = new Double(size);
              cerr.flush();
              cout << "a" << flush;
              i++;
            }
          else {
              // deallocate data
              int loc = (int) (drand48()*i);
              if (loc >= nd) loc = nd-1;
              if (loc < 0) loc = 0;
              if (d[loc]) {
                  cerr.flush();
                  cout << "d" << flush;
                  delete d[loc];
                  d[loc] = 0;
                }
            }
          //pool->print();
          //pool->check();
          //Double::zapall();
        }
      for (i=0; iprint();
      //pool->check();
      //Double::zapall();
    }
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/pregtime.cc0000644001335200001440000002314610272545032017631 0ustar  cljanssusers//
// pregtime.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#ifdef HAVE_CONFIG_H
#  include 
#endif

#include 
#include 

#include 
#include 

using namespace std;
using namespace sc;

static ClassDesc ParallelRegionTimer_cd(
  typeid(ParallelRegionTimer),"ParallelRegionTimer",1,"public RegionTimer",
  0, create, 0);

ParallelRegionTimer::ParallelRegionTimer(const Ref &keyval):
  RegionTimer(keyval)
{
  msg_ = MessageGrp::get_default_messagegrp();
}

ParallelRegionTimer::ParallelRegionTimer(const Ref&msg,
                                         const char *topname,
                                         int cpu_time, int wall_time):
  RegionTimer(topname, cpu_time, wall_time),
  msg_(msg)
{
}

ParallelRegionTimer::~ParallelRegionTimer()
{
}

static void
send_string(const Ref& msg, int node, const char *s)
{
  int l = strlen(s);
  msg->send(node, l);
  msg->send(node, s, l);
}

static char *
recv_string(const Ref& msg, int node)
{
  int l;
  msg->recv(node, l);
  char *s = new char[l+1];
  s[l] = '\0';
  msg->recv(node, s, l);
  return s;
}

void
ParallelRegionTimer::send_subregions(int node, const TimedRegion *r) const
{
  TimedRegion *subr = r->subregions();

  // rewind to the beginning
  if (subr) { while (subr->prev()) subr = subr->prev(); }

  while (subr) {
      msg_->send(node, 1);
      send_string(msg_, node, subr->name());
      send_subregions(node, subr);
      subr = subr->next();
    };

  msg_->send(node, 0);
}

void
ParallelRegionTimer::recv_subregions(int node, TimedRegion *r) const
{
  int has_subregions;
  msg_->recv(node, has_subregions);
  while (has_subregions) {
      char *name = recv_string(msg_, node);
      TimedRegion *region = r->findinsubregion(name);
      delete[] name;
      recv_subregions(node, region);
      msg_->recv(node, has_subregions);
    }
}

void
ParallelRegionTimer::all_reduce_regions() const
{
  Ref topology = msg_->topology();

  // accumulate all the regions onto node zero
  Ref i_reduce(topology->global_msg_iter(msg_, 0));
  for (i_reduce->backwards(); !i_reduce->done(); i_reduce->next()) {
      if (i_reduce->send()) {
          send_subregions(i_reduce->sendto(), top_);
        }
      if (i_reduce->recv()) {
          recv_subregions(i_reduce->recvfrom(), top_);
        }
    }

  // broadcast the regions to all the nodes
  Ref i_bcast(topology->global_msg_iter(msg_, 0));
  for (i_bcast->forwards(); !i_bcast->done(); i_bcast->next()) {
      if (i_bcast->send()) {
          send_subregions(i_bcast->sendto(), top_);
        }
      if (i_bcast->recv()) {
          recv_subregions(i_bcast->recvfrom(), top_);
        }
    }
}

void
ParallelRegionTimer::print(ostream &o) const
{
  int i,j;

  if (msg_->n() == 1) {
      RegionTimer::print(o);
      return;
    }

  update_top();

  // make sure all the nodes have the same regions
  all_reduce_regions();

  int n = nregion();

  double *cpu_time = 0;
  double *wall_time = 0;
  double *flops = 0;
  double *min_cpu_time = 0;
  double *min_wall_time = 0;
  double *min_flops = 0;
  double *max_cpu_time = 0;
  double *max_wall_time = 0;
  double *max_flops = 0;
  double *avg_cpu_time = 0;
  double *avg_wall_time = 0;
  double *avg_flops = 0;
  if (cpu_time_) {
      cpu_time = new double[n];
      get_cpu_times(cpu_time);
      min_cpu_time = new double[n];
      get_cpu_times(min_cpu_time);
      max_cpu_time = new double[n];
      get_cpu_times(max_cpu_time);
      avg_cpu_time = new double[n];
      get_cpu_times(avg_cpu_time);
      msg_->max(max_cpu_time,n);
      msg_->min(min_cpu_time,n);
      msg_->sum(avg_cpu_time,n);
      for (i=0; in();
        }
    }
  if (wall_time_) {
      wall_time = new double[n];
      get_wall_times(wall_time);
      min_wall_time = new double[n];
      get_wall_times(min_wall_time);
      max_wall_time = new double[n];
      get_wall_times(max_wall_time);
      avg_wall_time = new double[n];
      get_wall_times(avg_wall_time);
      msg_->max(max_wall_time,n);
      msg_->min(min_wall_time,n);
      msg_->sum(avg_wall_time,n);
      for (i=0; in();
        }
    }
  const char *flops_name = 0;
  if (flops_) {
      flops= new double[n];
      get_flops(flops);
      if (cpu_time_) {
        for (i=0; i 1.0e-10) flops[i] /= cpu_time[i]*1000000.;
          else flops[i] = 0.0;
          }
        flops_name = "MFLOP/S";
        }
      else if (wall_time_) {
        for (i=0; i 1.0e-10) flops[i] /= wall_time[i]*1000000.;
          else flops[i] = 0.0;
          }
        flops_name = "MFLOP/WS";
        }
      else {
        for (i=0; imax(max_flops,n);
      msg_->min(min_flops,n);
      msg_->sum(avg_flops,n);
      for (i=0; in();
        }
    }

  if (msg_->me() == 0) {
      const char **names = new const char*[n];
      get_region_names(names);
      int *depth = new int[n];
      get_depth(depth);

      int maxwidth = 0;
      double maxtime = 0.0;
      for (i=0; i maxwidth) maxwidth = width;
          if (cpu_time_ && max_cpu_time[i] > maxtime)
              maxtime = max_cpu_time[i];
          if (wall_time_ && max_wall_time[i] > maxtime)
              maxtime = max_wall_time[i];
          if (flops_ && max_flops[i] > maxtime)
              maxtime = max_flops[i];
        }

      int maxtimewidth = 4;
      while (maxtime >= 10.0) { maxtime/=10.0; maxtimewidth++; }

      o.setf(ios::right);

      for (i=0; i
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma interface
#endif

#ifndef _util_group_pregtime_h
#define _util_group_pregtime_h

#include 
#include 
#include 

namespace sc {

class ParallelRegionTimer: public RegionTimer {
  protected:
    Ref msg_;

    void send_subregions(int node, const TimedRegion *r) const;
    void recv_subregions(int node, TimedRegion *r) const;
    void all_reduce_regions() const;

  public:
    ParallelRegionTimer(const Ref&,
                        const char *topname = "total",
                        int cpu_time = 0, int wall_time = 1);
    ParallelRegionTimer(const Ref&);
    ~ParallelRegionTimer();

    void print(std::ostream& = ExEnv::out0()) const;
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/prttest.cc0000644001335200001440000000254310272545032017520 0ustar  cljanssusers
#include 
#include 
#include 
#if defined(HAVE_MPI)
#  include 
#endif


void
dotest(const sc::Ref &grp,
       bool node_independent)
{
  sc::Ref rt
      = new sc::ParallelRegionTimer(grp->clone(),"prttest",1,1);

  sc::Timer t1(rt,"t1_a");

  if (node_independent || grp->me() == 0) {
      sc::Timer t2(rt,"t2_a");
      sc::Timer t3(rt,"t3_a");
      t3.reset("t3_b");
      t3.reset("t3_c");
      t3.reset("t3_d");
      t3.reset();
      t2.reset("t2_b");
      if (node_independent || grp->me() == 0) {
          sc::Timer t4(rt,"t4_a");
          t4.reset("t4_b");
          t4.reset();
        }
      t2.reset("t2_c");
      t2.reset();
    }

  t1.reset();

  rt->print(sc::ExEnv::outn());
}

int
main(int argc, char**argv)
{
  sc::Ref grp;
#if defined(HAVE_MPI) && defined(ALWAYS_USE_MPI)
  grp = new sc::MPIMessageGrp(&argc, &argv);
#endif
  if (grp.null()) grp = sc::MessageGrp::initial_messagegrp(argc, argv);
  if (grp.nonnull())
      sc::MessageGrp::set_default_messagegrp(grp);
  else
      grp = sc::MessageGrp::get_default_messagegrp();

  std::cout << grp->me() << ": using " << grp->class_name() << std::endl;

  dotest(grp, true);
  dotest(grp, false);

  grp = 0;
  sc::MessageGrp::set_default_messagegrp(grp);

  return 0;
}
mpqc-2.3.1/src/lib/util/group/reduce.cc0000644001335200001440000004222507452522327017273 0ustar  cljanssusers//
// reduce.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef HAVE_CONFIG_H
#include 
#endif
#include 

using namespace sc;

/////////////////////////////////////////////////////////////////////////
// instantiate templates

#ifdef EXPLICIT_TEMPLATE_INSTANTIATION
template class GrpReduce;
template class GrpReduce;
template class GrpReduce;
template class GrpReduce;
template class GrpReduce;
template class GrpReduce;
template class GrpReduce;
template class GrpReduce;
template class GrpReduce;

template class GrpFunctionReduce;
template class GrpFunctionReduce;
template class GrpFunctionReduce;
template class GrpFunctionReduce;
template class GrpFunctionReduce;
template class GrpFunctionReduce;
template class GrpFunctionReduce;
template class GrpFunctionReduce;
template class GrpFunctionReduce;

template class GrpMinReduce;
template class GrpMinReduce;
template class GrpMinReduce;
template class GrpMinReduce;
template class GrpMinReduce;
template class GrpMinReduce;
template class GrpMinReduce;
template class GrpMinReduce;
template class GrpMinReduce;

template class GrpMaxReduce;
template class GrpMaxReduce;
template class GrpMaxReduce;
template class GrpMaxReduce;
template class GrpMaxReduce;
template class GrpMaxReduce;
template class GrpMaxReduce;
template class GrpMaxReduce;
template class GrpMaxReduce;

template class GrpSumReduce;
template class GrpSumReduce;
template class GrpSumReduce;
template class GrpSumReduce;
template class GrpSumReduce;
template class GrpSumReduce;
template class GrpSumReduce;
template class GrpSumReduce;
template class GrpSumReduce;

template class GrpProductReduce;
template class GrpProductReduce;
template class GrpProductReduce;
template class GrpProductReduce;
template class GrpProductReduce;
template class GrpProductReduce;
template class GrpProductReduce;
template class GrpProductReduce;
template class GrpProductReduce;

template class GrpArithmeticOrReduce;
template class GrpArithmeticOrReduce;
template class GrpArithmeticOrReduce;
template class GrpArithmeticOrReduce;
template class GrpArithmeticOrReduce;
template class GrpArithmeticOrReduce;
template class GrpArithmeticOrReduce;

template class GrpArithmeticAndReduce;
template class GrpArithmeticAndReduce;
template class GrpArithmeticAndReduce;
template class GrpArithmeticAndReduce;
template class GrpArithmeticAndReduce;
template class GrpArithmeticAndReduce;
template class GrpArithmeticAndReduce;

template class GrpArithmeticXOrReduce;
template class GrpArithmeticXOrReduce;
template class GrpArithmeticXOrReduce;
template class GrpArithmeticXOrReduce;
template class GrpArithmeticXOrReduce;
template class GrpArithmeticXOrReduce;
template class GrpArithmeticXOrReduce;
#endif

/////////////////////////////////////////////////////////////////////////
// sum reduction members

template 
void
do_sum(MessageGrp* grp, T* data, int n, T* tmp, int target)
{
  GrpSumReduce gred;
  grp->reduce(data, n, gred, tmp, target);
}

void
MessageGrp::sum(double* data, int n, double* tmp, int target)
{
  do_sum(this, data, n, tmp, target);
}

void
MessageGrp::sum(unsigned int* data, int n, unsigned int* tmp, int target)
{
  do_sum(this, data, n, tmp, target);
}

void
MessageGrp::sum(int* data, int n, int* tmp, int target)
{
  do_sum(this, data, n, tmp, target);
}

void
MessageGrp::sum(char* data, int n, char* tmp, int target)
{
  do_sum(this, data, n, tmp, target);
}

void
MessageGrp::sum(unsigned char* data, int n, unsigned char* tmp, int target)
{
  do_sum(this, data, n, tmp, target);
}

void
MessageGrp::sum(signed char* data, int n, signed char* tmp, int target)
{
  do_sum(this, data, n, tmp, target);
}

/////////////////////////////////////////////////////////////////////////
// min reduction members

template 
void
do_max(MessageGrp* grp, T* data, int n, T* tmp, int target)
{
  GrpMaxReduce gred;
  grp->reduce(data, n, gred, tmp, target);
}

void
MessageGrp::max(double* data, int n, double* tmp, int target)
{
  do_max(this, data, n, tmp, target);
}

void
MessageGrp::max(unsigned int* data, int n, unsigned int* tmp, int target)
{
  do_max(this, data, n, tmp, target);
}

void
MessageGrp::max(int* data, int n, int* tmp, int target)
{
  do_max(this, data, n, tmp, target);
}

void
MessageGrp::max(char* data, int n, char* tmp, int target)
{
  do_max(this, data, n, tmp, target);
}

void
MessageGrp::max(unsigned char* data, int n, unsigned char* tmp, int target)
{
  do_max(this, data, n, tmp, target);
}

void
MessageGrp::max(signed char* data, int n, signed char* tmp, int target)
{
  do_max(this, data, n, tmp, target);
}

/////////////////////////////////////////////////////////////////////////
// max reduction members

template 
void
do_min(MessageGrp* grp, T* data, int n, T* tmp, int target)
{
  GrpMinReduce gred;
  grp->reduce(data, n, gred, tmp, target);
}

void
MessageGrp::min(double* data, int n, double* tmp, int target)
{
  do_min(this, data, n, tmp, target);
}

void
MessageGrp::min(unsigned int* data, int n, unsigned int* tmp, int target)
{
  do_min(this, data, n, tmp, target);
}

void
MessageGrp::min(int* data, int n, int* tmp, int target)
{
  do_min(this, data, n, tmp, target);
}

void
MessageGrp::min(char* data, int n, char* tmp, int target)
{
  do_min(this, data, n, tmp, target);
}

void
MessageGrp::min(unsigned char* data, int n, unsigned char* tmp, int target)
{
  do_min(this, data, n, tmp, target);
}

void
MessageGrp::min(signed char* data, int n, signed char* tmp, int target)
{
  do_min(this, data, n, tmp, target);
}

/////////////////////////////////////////////////////////////////////////
// generic reduction

void
MessageGrp::reduce(double* data, int n, GrpReduce& red,
                   double* scratch, int target)
{
  int tgop_max = gop_max_/sizeof(double);
  if (tgop_max == 0) tgop_max = gop_max_?1:n;

  int passed_scratch;
  if (!scratch) {
      scratch = new double[n>tgop_max?tgop_max:n];
      passed_scratch = 0;
    }
  else passed_scratch = 1;

  Ref i(topology_->global_msg_iter(this,
                                                    (target== -1?0:target)));
  for (i->backwards(); !i->done(); i->next()) {
      for (int idat=0; idatn)?(n-idat):tgop_max;
          if (i->send()) {
              send(i->sendto(), &data[idat], ndat);
            }
          if (i->recv()) {
              recv(i->recvfrom(), scratch, ndat);
              red.reduce(&data[idat], scratch, ndat);
            }
        }
      if (n > tgop_max) sync();
    }

  if (target == -1) {
      bcast(data, n, 0);
    }

  if (!passed_scratch) delete[] scratch;
}

void
MessageGrp::reduce(unsigned int* data, int n, GrpReduce& red,
                   unsigned int* scratch, int target)
{
  int tgop_max = gop_max_/sizeof(unsigned int);
  if (tgop_max == 0) tgop_max = gop_max_?1:n;

  int passed_scratch;
  if (!scratch) {
      scratch = new unsigned int[n>tgop_max?tgop_max:n];
      passed_scratch = 0;
    }
  else passed_scratch = 1;

  Ref i(topology_->global_msg_iter(this,
                                                    (target== -1?0:target)));
  for (i->backwards(); !i->done(); i->next()) {
      for (int idat=0; idatn)?(n-idat):tgop_max;
          if (i->send()) {
              send(i->sendto(), &data[idat], ndat);
            }
          if (i->recv()) {
              recv(i->recvfrom(), scratch, ndat);
              red.reduce(&data[idat], scratch, ndat);
            }
        }
      if (n > tgop_max) sync();
    }

  if (target == -1) {
      bcast(data, n, 0);
    }

  if (!passed_scratch) delete[] scratch;
}

void
MessageGrp::reduce(int* data, int n, GrpReduce& red,
                   int* scratch, int target)
{
  int tgop_max = gop_max_/sizeof(int);
  if (tgop_max == 0) tgop_max = gop_max_?1:n;

  int passed_scratch;
  if (!scratch) {
      scratch = new int[n>tgop_max?tgop_max:n];
      passed_scratch = 0;
    }
  else passed_scratch = 1;

  Ref i(topology_->global_msg_iter(this,
                                                    (target== -1?0:target)));
  for (i->backwards(); !i->done(); i->next()) {
      for (int idat=0; idatn)?(n-idat):tgop_max;
          if (i->send()) {
              send(i->sendto(), &data[idat], ndat);
            }
          if (i->recv()) {
              recv(i->recvfrom(), scratch, ndat);
              red.reduce(&data[idat], scratch, ndat);
            }
        }
      if (n > tgop_max) sync();
    }

  if (target == -1) {
      bcast(data, n, 0);
    }

  if (!passed_scratch) delete[] scratch;
}

void
MessageGrp::reduce(char* data, int n, GrpReduce& red,
                   char* scratch, int target)
{
  int tgop_max = gop_max_/sizeof(char);
  if (tgop_max == 0) tgop_max = gop_max_?1:n;

  int passed_scratch;
  if (!scratch) {
      scratch = new char[n>tgop_max?tgop_max:n];
      passed_scratch = 0;
    }
  else passed_scratch = 1;

  Ref i(topology_->global_msg_iter(this,
                                                    (target== -1?0:target)));
  for (i->backwards(); !i->done(); i->next()) {
      for (int idat=0; idatn)?(n-idat):tgop_max;
          if (i->send()) {
              send(i->sendto(), &data[idat], ndat);
            }
          if (i->recv()) {
              recv(i->recvfrom(), scratch, ndat);
              red.reduce(&data[idat], scratch, ndat);
            }
        }
      if (n > tgop_max) sync();
    }

  if (target == -1) {
      bcast(data, n, 0);
    }

  if (!passed_scratch) delete[] scratch;
}

void
MessageGrp::reduce(unsigned char* data, int n, GrpReduce& red,
                   unsigned char* scratch, int target)
{
  int tgop_max = gop_max_/sizeof(unsigned char);
  if (tgop_max == 0) tgop_max = gop_max_?1:n;

  int passed_scratch;
  if (!scratch) {
      scratch = new unsigned char[n>tgop_max?tgop_max:n];
      passed_scratch = 0;
    }
  else passed_scratch = 1;

  Ref i(topology_->global_msg_iter(this,
                                                    (target== -1?0:target)));
  for (i->backwards(); !i->done(); i->next()) {
      for (int idat=0; idatn)?(n-idat):tgop_max;
          if (i->send()) {
              send(i->sendto(), &data[idat], ndat);
            }
          if (i->recv()) {
              recv(i->recvfrom(), scratch, ndat);
              red.reduce(&data[idat], scratch, ndat);
            }
        }
      if (n > tgop_max) sync();
    }

  if (target == -1) {
      bcast(data, n, 0);
    }

  if (!passed_scratch) delete[] scratch;
}

void
MessageGrp::reduce(signed char* data, int n, GrpReduce& red,
                   signed char* scratch, int target)
{
  int tgop_max = gop_max_/sizeof(signed char);
  if (tgop_max == 0) tgop_max = gop_max_?1:n;

  int passed_scratch;
  if (!scratch) {
      scratch = new signed char[n>tgop_max?tgop_max:n];
      passed_scratch = 0;
    }
  else passed_scratch = 1;

  Ref i(topology_->global_msg_iter(this,
                                                    (target== -1?0:target)));
  for (i->backwards(); !i->done(); i->next()) {
      for (int idat=0; idatn)?(n-idat):tgop_max;
          if (i->send()) {
              send(i->sendto(), &data[idat], ndat);
            }
          if (i->recv()) {
              recv(i->recvfrom(), scratch, ndat);
              red.reduce(&data[idat], scratch, ndat);
            }
        }
      if (n > tgop_max) sync();
    }

  if (target == -1) {
      bcast(data, n, 0);
    }

  if (!passed_scratch) delete[] scratch;
}

void
MessageGrp::reduce(short* data, int n, GrpReduce& red,
                   short* scratch, int target)
{
  int tgop_max = gop_max_/sizeof(short);
  if (tgop_max == 0) tgop_max = gop_max_?1:n;

  int passed_scratch;
  if (!scratch) {
      scratch = new short[n>tgop_max?tgop_max:n];
      passed_scratch = 0;
    }
  else passed_scratch = 1;

  Ref i(topology_->global_msg_iter(this,
                                                    (target== -1?0:target)));
  for (i->backwards(); !i->done(); i->next()) {
      for (int idat=0; idatn)?(n-idat):tgop_max;
          if (i->send()) {
              send(i->sendto(), &data[idat], ndat);
            }
          if (i->recv()) {
              recv(i->recvfrom(), scratch, ndat);
              red.reduce(&data[idat], scratch, ndat);
            }
        }
      if (n > tgop_max) sync();
    }

  if (target == -1) {
      bcast(data, n, 0);
    }

  if (!passed_scratch) delete[] scratch;
}

void
MessageGrp::reduce(float* data, int n, GrpReduce& red,
                   float* scratch, int target)
{
  int tgop_max = gop_max_/sizeof(float);
  if (tgop_max == 0) tgop_max = gop_max_?1:n;

  int passed_scratch;
  if (!scratch) {
      scratch = new float[n>tgop_max?tgop_max:n];
      passed_scratch = 0;
    }
  else passed_scratch = 1;

  Ref i(topology_->global_msg_iter(this,
                                                    (target== -1?0:target)));
  for (i->backwards(); !i->done(); i->next()) {
      for (int idat=0; idatn)?(n-idat):tgop_max;
          if (i->send()) {
              send(i->sendto(), &data[idat], ndat);
            }
          if (i->recv()) {
              recv(i->recvfrom(), scratch, ndat);
              red.reduce(&data[idat], scratch, ndat);
            }
        }
      if (n > tgop_max) sync();
    }

  if (target == -1) {
      bcast(data, n, 0);
    }

  if (!passed_scratch) delete[] scratch;
}

void
MessageGrp::reduce(long* data, int n, GrpReduce& red,
                   long* scratch, int target)
{
  int tgop_max = gop_max_/sizeof(long);
  if (tgop_max == 0) tgop_max = gop_max_?1:n;

  int passed_scratch;
  if (!scratch) {
      scratch = new long[n>tgop_max?tgop_max:n];
      passed_scratch = 0;
    }
  else passed_scratch = 1;

  Ref i(topology_->global_msg_iter(this,
                                                    (target== -1?0:target)));
  for (i->backwards(); !i->done(); i->next()) {
      for (int idat=0; idatn)?(n-idat):tgop_max;
          if (i->send()) {
              send(i->sendto(), &data[idat], ndat);
            }
          if (i->recv()) {
              recv(i->recvfrom(), scratch, ndat);
              red.reduce(&data[idat], scratch, ndat);
            }
        }
      if (n > tgop_max) sync();
    }

  if (target == -1) {
      bcast(data, n, 0);
    }

  if (!passed_scratch) delete[] scratch;
}

#ifdef EXPLICIT_TEMPLATE_INSTANTIATION
#define INSTANTIATE_DO_X(func,type) \
    template void func(MessageGrp*, type *, int, type *, int)

INSTANTIATE_DO_X(do_sum,unsigned int);
INSTANTIATE_DO_X(do_sum,int);
INSTANTIATE_DO_X(do_sum,double);
INSTANTIATE_DO_X(do_sum,char);
INSTANTIATE_DO_X(do_sum,unsigned char);
INSTANTIATE_DO_X(do_sum,signed char);

INSTANTIATE_DO_X(do_max,unsigned int);
INSTANTIATE_DO_X(do_max,int);
INSTANTIATE_DO_X(do_max,double);
INSTANTIATE_DO_X(do_max,char);
INSTANTIATE_DO_X(do_max,unsigned char);
INSTANTIATE_DO_X(do_max,signed char);

INSTANTIATE_DO_X(do_min,unsigned int);
INSTANTIATE_DO_X(do_min,int);
INSTANTIATE_DO_X(do_min,double);
INSTANTIATE_DO_X(do_min,char);
INSTANTIATE_DO_X(do_min,unsigned char);
INSTANTIATE_DO_X(do_min,signed char);

#endif

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/rnglock.cc0000644001335200001440000002202107452522327017453 0ustar  cljanssusers//
// rnglock.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 
#include 
#include 

using namespace std;
using namespace sc;

#define CHECK 0

namespace sc {

/////////////////////////////////////////////////////////////////////
// RangeLockItem members

void *
RangeLockItem::operator new(size_t size, Pool * pool)
{
  if (pool) return pool->allocate(size);
  else return ::operator new(size);
}

void
RangeLockItem::operator delete(void* r, Pool *pool)
{
 if (pool) pool->release(r);
 else ::operator delete(r);
}

/////////////////////////////////////////////////////////////////////
// Utility classes

class RangeLockValOp {
  public:
    virtual ~RangeLockValOp() {};
    virtual void op(int&) = 0;
};

class RangeLockValSum: public RangeLockValOp {
  private:
    int delta;
  public:
    RangeLockValSum(int d): delta(d) {}
    void op(int &i) { i += delta; }
};

class RangeLockValSet: public RangeLockValOp {
  private:
    int val;
  public:
    RangeLockValSet(int v): val(v) {}
    void op(int &i) { i = val; }
};

/////////////////////////////////////////////////////////////////////
// Members of RangeLock

RangeLock::RangeLock(Pool *pool)
{
  pool_ = pool;
  root_ = 0;
}

RangeLock::~RangeLock()
{
  for (RangeLockItem *i = root_; i;) {
      RangeLockItem *next = i->next;
      RangeLockItem::operator delete(i, pool_);
      i = next;
    }
}

int
RangeLock::lockvalue(int loc)
{
  for (RangeLockItem *i = root_; i; i = i->next) {
      if (loc >= i->start && loc < i->fence) {
          return i->value;
        }
      if (loc < i->fence) break;
    }
  return 0;
}

int
RangeLock::checkeq(int start, int fence, int value)
{
  split_ranges(start, fence);
  for (RangeLockItem *i = root_; i; i = i->next) {
      if (start >= i->start && start < i->fence
          || fence > i->start && fence <= i->fence
          || start < i->start && fence > i->fence) {
          if (value != i->value) return 0;
        }
      if (fence < i->fence) break;
    }
  return 1;
}

int
RangeLock::checkgr(int start, int fence, int value)
{
  split_ranges(start, fence);
  for (RangeLockItem *i = root_; i; i = i->next) {
      if (start >= i->start && start < i->fence
          || fence > i->start && fence <= i->fence
          || start < i->start && fence > i->fence) {
          if (i->value <= value) return 0;
        }
      if (fence < i->fence) break;
    }
  return 1;
}

void
RangeLock::check()
{
  for (RangeLockItem* i = root_; i; i = i->next) {
      int bad = 0;
      if (i->next && i->next->prev != i) {
          ExEnv::errn() << scprintf("i->next->prev bad\n");
          bad = 1;
        }
      if (i->prev && i->prev->next != i) {
          ExEnv::errn() << scprintf("i->prev->next bad\n");
          bad = 1;
        }
      if (i->start >= i->fence) {
          ExEnv::errn() << scprintf("start >= fence\n");
          bad = 1;
        }
      if (i->next && i->fence > i->next->start) {
          ExEnv::errn() << scprintf("fence > next start\n");
          bad = 1;
        }
#if VERBOSE
      ExEnv::outn()
          << scprintf("i = 0x%08x, n = 0x%08x, p = 0x%08x, [%3d, %3d), %5d\n",
                      i, i->next, i->prev, i->start, i->fence, i->value);
#endif
      if (bad) abort();
    }
}

void
RangeLock::split_ranges(int start, int fence)
{
  if (root_ == 0) {
      // no blocks are allocted yet, initialize one and return
      root_ = new(pool_) RangeLockItem(0, 0, start, fence, 0);
      return;
    }

  RangeLockItem *i;
  for (i = root_; i; i=i->next) {
      if (start > i->start && start < i->fence) {
          // start is in the middle of this block, split it
          RangeLockItem *t = new(pool_) RangeLockItem(i, i->next,
                                                      start, i->fence,
                                                      i->value);
          i->fence = start;
          i->next = t;
          if (t->next) t->next->prev = t;
          i = t;
          break;
        }
      else if (start < i->start && fence <= i->start) {
          // start and end are before this block, insert it and return
          RangeLockItem *t = new(pool_) RangeLockItem(i->prev, i,
                                                      start, fence, 0);
          i->prev = t;
          if (t->prev) t->prev->next = t;
          else root_ = t;
          return;
        }
      else if (start < i->start) {
          // start is before this block, fill in the gap
          RangeLockItem *t = new(pool_) RangeLockItem(i->prev, i,
                                                      start, i->start, 0);
          i->prev = t;
          if (t->prev) t->prev->next = t;
          else root_ = t;
          break;
        }
      else if (start == i->start) {
          // start coincides with this block's start
          break;
        }
      else if (i->next == 0) {
          // start is after the last block, make the block and return
          RangeLockItem *t = new(pool_) RangeLockItem(i, 0, start, fence, 0);
          i->next = t;
          return;
        }
      // otherwise start is after this block, continue
    }

  for (; i; i=i->next) {
      if (fence > i->start && i->prev && i->prev->fence < i->start) {
          // fence is after this block and there is a gap before
          RangeLockItem *t = new(pool_) RangeLockItem(i->prev, i,
                                                      i->prev->fence, i->start,
                                                      0);
          i->prev = t;
          if (t->prev) t->prev->next = t;
          else root_ = t;
          i = t;
        }
      else if (fence > i->start && fence < i->fence) {
          // fence is in the middle of this block, split it and return
          RangeLockItem *t = new(pool_) RangeLockItem(i->prev, i,
                                                      i->start, fence,
                                                      i->value);
          i->start = fence;
          i->prev = t;
          if (t->prev) t->prev->next = t;
          else root_ = t;
          return;
        }
      else if (fence > i->fence && !i->next) {
          // fence is after this block and no blocks follow
          RangeLockItem *t = new(pool_) RangeLockItem(i, 0,
                                                      i->fence, fence, 0);
          i->next = t;
          return;
        }
      else if (fence <= i->start) {
          // fence is before this block, fill in the gap
          RangeLockItem *p = i->prev;
          RangeLockItem *t = new(pool_) RangeLockItem(p, i,
                                                      p->fence, fence, 0);
          p->next = t;
          i->prev = t;
          return;
        }
      else if (fence == i->fence) {
          // fence coincides with this block's fence
          return;
        }
      // otherwise fence is after this block, continue
    }

  ExEnv::errn() << scprintf("RangeLock::split_ranges(): got to end\n");
  abort();
}

void
RangeLock::do_valop(RangeLockValOp& op, int start, int fence)
{
  if (start == fence) return;

  split_ranges(start, fence);

#if CHECK
  check();
#endif

  for (RangeLockItem *i = root_; i; i = i->next) {
      if (start == i->start
          || fence == i->fence
          || start < i->start && fence > i->fence) {
          op.op(i->value);
        }
      if (fence < i->fence) break;
    }
}

void
RangeLock::sum(int start, int fence, int delta)
{
  RangeLockValSum sum(delta);
  do_valop(sum, start, fence);
}

void
RangeLock::increment(int start, int fence)
{
  RangeLockValSum sum(1);
  do_valop(sum, start, fence);
}

void
RangeLock::decrement(int start, int fence)
{
  RangeLockValSum sum(-1);
  do_valop(sum, start, fence);
}

void
RangeLock::set(int start, int fence, int value)
{
  RangeLockValSet set(value);
  do_valop(set, start, fence);
}

void
RangeLock::print(ostream &o) const
{
  for (RangeLockItem *i = root_; i; i = i->next) {
      o << scprintf("  RangeLockItem: [%5d, %5d): %4d\n",
              i->start, i->fence, i->value);
    }
}

/////////////////////////////////////////////////////////////////////////////

}

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/rnglock.h0000644001335200001440000000455007452522327017324 0ustar  cljanssusers//
// rnglock.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma interface
#endif

#ifndef _util_group_rnglock_h
#define _util_group_rnglock_h

#include 

#include 

namespace sc {

class Pool;

class RangeLockItem {
  public:
    RangeLockItem *prev;
    RangeLockItem *next;
    int start;
    int fence;
    int value;
    RangeLockItem(RangeLockItem *p, RangeLockItem *n, int s, int f, int v):
      prev(p), next(n), start(s), fence(f), value(v) {}
    ~RangeLockItem() {};

    static void *operator new(size_t, Pool *);
    static void operator delete(void *, Pool *);
};

class RangeLockValOp;
class RangeLock {
  private:
    RangeLockItem *root_;
    Pool *pool_;

    void split_ranges(int start, int fence);
    void do_valop(RangeLockValOp&, int start, int fence);
  public:
    RangeLock(Pool *pool = 0);
    ~RangeLock();

    void increment(int start, int fence);
    void decrement(int start, int fence);
    void set(int start, int fence, int value);
    void sum(int start, int fence, int delta);

    // check for anything within a range to be equal to a value
    int checkeq(int start, int fence, int value);
    // check for anything within a range to be greater than a value
    int checkgr(int start, int fence, int value);

    void check();
    void print(std::ostream &o = ExEnv::out0()) const;

    int lockvalue(int i);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/rnglocktest.cc0000644001335200001440000000430210245263022020341 0ustar  cljanssusers//
// rnglocktest.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#define TEST 1
#define VERBOSE 0

#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

main()
{
  const int size = 10000;
  int bin[size];
  int i;

  RangeLock lock;

  for (i=0; i size) fence = size;
      int val = random()%2 ? -1:1;
      val = 1;
#if VERBOSE
      ExEnv::out0() << scprintf("adding block %d: start = %d, fence = %d, val = %d\n",
                       i, start, fence, val);
#endif
      lock.sum(start, fence, val);
      for (int j=start; j
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#ifdef HAVE_CONFIG_H
#include 
#endif

#if HAVE_PTHREAD_H
#include 
#endif

#include 

#include 
#include 
#include 

using namespace std;
using namespace sc;

namespace sc {

/////////////////////////////////////////////////////////////////////////////
// PthreadThreadLock class

class PthreadThreadLock : public ThreadLock {
  private:
    pthread_mutex_t mutex_;
    pthread_mutexattr_t attr_;
    
  public:
    PthreadThreadLock() {
      pthread_mutexattr_init(&attr_);
//#if defined(PTHREAD_MUTEX_FAST_NP)
//      pthread_mutexattr_setkind_np(&attr_, PTHREAD_MUTEX_FAST_NP);
//#elif defined(MUTEX_FAST_NP)
//      pthread_mutexattr_setkind_np(&attr_, MUTEX_FAST_NP);
//#endif
      pthread_mutex_init(&mutex_, &attr_);
    }

    ~PthreadThreadLock() {
      pthread_mutexattr_destroy(&attr_);
      pthread_mutex_destroy(&mutex_);
    }

    void lock() { pthread_mutex_lock(&mutex_); }
    void unlock() { pthread_mutex_unlock(&mutex_); }
};

/////////////////////////////////////////////////////////////////////////////
// PthreadThreadGrp members

static ClassDesc PthreadThreadGrp_cd(
  typeid(PthreadThreadGrp),"PthreadThreadGrp",1,"public ThreadGrp",
  0, create, 0);

PthreadThreadGrp::PthreadThreadGrp()
  : ThreadGrp()
{
  pthreads_ = new pthread_t[nthread_];
  init_attr();
}


PthreadThreadGrp::PthreadThreadGrp(const PthreadThreadGrp &tg,int nthread):
  ThreadGrp(tg, nthread)
{
  pthreads_ = new pthread_t[nthread_];
  init_attr();
}

PthreadThreadGrp::PthreadThreadGrp(const Ref& keyval)
  : ThreadGrp(keyval)
{
  pthreads_ = new pthread_t[nthread_];
  init_attr();
}

PthreadThreadGrp::~PthreadThreadGrp()
{
  if (pthreads_) {
    delete[] pthreads_;
    pthreads_ = 0;
    delete[] attr_;
 }
//  delete attr_;
}

void
PthreadThreadGrp::init_attr()
{
  attr_ = new pthread_attr_t[nthread_];

  for (int i=0; i= nthread_) {
    ExEnv::err0() << indent
                 << "PthreadThreadGrp::add_thread(int, Thread*, int, int): trying to"
                 << "add too many threads" << endl;
  }
  else {
    threads_[ithread] = t;
    //init_priority(ithread, priority);
  }
  
}

#if defined(HAVE_SCHED_GET_PRIORITY_MAX) \
   && defined(HAVE_SCHED_GET_PRIORITY_MAX) \
   && defined(HAVE_PTHREAD_ATTR_SETSCOPE) \
   && defined(HAVE_PTHREAD_ATTR_SETSCHEDPARAM) \
   && defined(HAVE_PTHREAD_ATTR_SETINHERITSCHED) \
   && defined(HAVE_PTHREAD_ATTR_SETSCHEDPOLICY)
#define THREAD_PRIORITY_CAN_BE_SET
#else
#undef THREAD_PRIORITY_CAN_BE_SET
#endif

void PthreadThreadGrp::init_priority(int ithread, int priority)
{
#ifdef THREAD_PRIORITY_CAN_BE_SET
  struct sched_param param, low_param, high_param;
  int rc, selected_sched, set_params;

  set_params=0;
  
  // Check priority settings for various schedulers and select which to use
  selected_sched=-1;

#ifdef SCHED_OTHER
  low_param.sched_priority = sched_get_priority_min(SCHED_OTHER);
  high_param.sched_priority = sched_get_priority_max(SCHED_OTHER);
  if (high_param.sched_priority > low_param.sched_priority) {
    selected_sched = SCHED_OTHER;
    set_params=1;
  }
#endif // SCHED_OTHER
#ifdef SCHED_RR
  if (!set_params) {
    low_param.sched_priority = sched_get_priority_min(SCHED_RR);
    high_param.sched_priority = sched_get_priority_max(SCHED_RR);
    if (high_param.sched_priority > low_param.sched_priority) {
      selected_sched=SCHED_RR; set_params=1;
    }
  }
#endif // SCHED_RR
#ifdef SCHED_FIFO
  if (!set_params) {
    low_param.sched_priority = sched_get_priority_min(SCHED_FIFO);
    high_param.sched_priority = sched_get_priority_max(SCHED_FIFO);
    if (high_param.sched_priority > low_param.sched_priority) {
      selected_sched=SCHED_FIFO; set_params=1;
    }
  }
#endif // SCHED_FIFO

#ifdef PTHREAD_SCOPE_SYSTEM
  pthread_attr_setscope(&attr_[ithread],PTHREAD_SCOPE_SYSTEM);
#endif
  if (set_params) {  
    pthread_attr_setinheritsched(&attr_[ithread],PTHREAD_EXPLICIT_SCHED);
    pthread_attr_setschedpolicy(&attr_[ithread], selected_sched);
    param.sched_priority = ( sched_get_priority_min(selected_sched) + priority );
    pthread_attr_setschedparam(&attr_[ithread],¶m);
  }
#endif // THREAD_PRIORITY_CAN_BE_SET
}
int
PthreadThreadGrp::start_threads()
{
  for (int i=1; i < nthread_; i++) {
    if (threads_[i]) {
      int res = pthread_create(&pthreads_[i], &attr_[i],
                               Thread__run_Thread_run,
                               (void*) threads_[i]);
      if (res) {
        ExEnv::errn() << indent << "pthread_create failed" << endl;
        ExEnv::errn() << "error: " << res << ": " << strerror(res) << endl;
        return -1;
      }
    }
  }
  if (threads_[0]) threads_[0]->run();

  return 0;
}

int
PthreadThreadGrp::wait_threads()
{
  for (int i=1; i < nthread_; i++) {
    void *tn;
    if (threads_[i]) {
      int rc = pthread_join(pthreads_[i], (void**)&tn);
      if (rc) {
        ExEnv::errn()
          << "PthreadThreadGrp::wait_threads(): error joining thread"
          << endl;
        ExEnv::errn() << "error: " << rc << ": " << strerror(rc) << endl;
        abort();
      }
    }
  }
    
  return 0;
}

Ref
PthreadThreadGrp::new_lock()
{
  return new PthreadThreadLock;
}

ThreadGrp*
PthreadThreadGrp::clone(int nthread)
{
  return new PthreadThreadGrp(*this,nthread);
}

/////////////////////////////////////////////////////////////////////////////

}

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
mpqc-2.3.1/src/lib/util/group/thpthd.h0000644001335200001440000000363107452522327017157 0ustar  cljanssusers//
// thpthd.h
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_group_thpthd_h
#define _util_group_thpthd_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 

namespace sc {

/** The PthreadThreadGrp class privides a concrete thread group
    appropriate for an environment where pthreads is available. */
class PthreadThreadGrp: public ThreadGrp {
  private:
    pthread_t *pthreads_;
    pthread_attr_t *attr_;

    void init_attr();
    void init_priority(int, int);
  public:
    PthreadThreadGrp();
    PthreadThreadGrp(const PthreadThreadGrp&, int nthread = -1);
    PthreadThreadGrp(const Ref&);
    ~PthreadThreadGrp();

    int start_threads();
    int wait_threads();
    void add_thread(int i, Thread* t) { ThreadGrp::add_thread(i,t); }
    void add_thread(int i, Thread* t, int priority);
    
    Ref new_lock();

    ThreadGrp* clone(int nthread = -1);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
mpqc-2.3.1/src/lib/util/group/thpuma.cc0000644001335200001440000000511707452522327017321 0ustar  cljanssusers//
// thpuma.cc
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

extern "C" {
#include 
#include 
}

#include 
#include 
#include 

using namespace sc;

/////////////////////////////////////////////////////////////////////////////
// PumaThreadLock class

class PumaThreadLock : public ThreadLock {
  private:
    volatile int lock_;
    
  public:
    PumaThreadLock() : lock_(0) {}
    ~PumaThreadLock() {}

    void lock() { set_lock(&lock_); }
    void unlock() { clr_lock(&lock_); }
};

/////////////////////////////////////////////////////////////////////////////
// PumaThreadGrp members

static ClassDesc PumaThreadGrp_cd(
  typeid(PumaThreadGrp),"PumaThreadGrp",1,"public ThreadGrp",
  0, create, 0);

PumaThreadGrp::PumaThreadGrp()
  : ThreadGrp()
{
}

PumaThreadGrp::PumaThreadGrp(const Ref& keyval)
  : ThreadGrp(keyval)
{
  if (nthread_ > 2) {
    delete[] threads_;
    nthread_ = 2;
    threads_ = new Thread*[nthread_];
  }
}

PumaThreadGrp::~PumaThreadGrp()
{
}

static void
run_Thread_run(void *thread)
{
  Thread::run_Thread_run(thread);
}

int
PumaThreadGrp::start_threads()
{
  flag_=0;
  if (nthread_ > 1 && threads_[1])
    cop(run_Thread_run, &flag_, (void*)threads_[1]);

  if (threads_[0]) threads_[0]->run();
  
  return 0;
}

int
PumaThreadGrp::wait_threads()
{
  if (nthread_ > 1)
    while (!flag_);
    
  return 0;
}

Ref
PumaThreadGrp::new_lock()
{
  return new PumaThreadLock;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
mpqc-2.3.1/src/lib/util/group/thpuma.h0000644001335200001440000000311307452522327017155 0ustar  cljanssusers//
// thpuma.h
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_group_thpuma_h
#define _util_group_thpuma_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 

namespace sc {
  
/** The PumaThreadGrp class privides a concrete thread group
    appropriate for the intel teraflops machine.
*/
class PumaThreadGrp: public ThreadGrp {
  private:
    volatile unsigned int flag_;
    
  public:
    PumaThreadGrp();
    PumaThreadGrp(const Ref&);
    ~PumaThreadGrp();

    int start_threads();
    int wait_threads();
    Ref new_lock();
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
mpqc-2.3.1/src/lib/util/group/thread.cc0000644001335200001440000001562107731623427017276 0ustar  cljanssusers//
// thread.cc
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#include 
#include 

// debug includes
#include 
#include 

#include 
#ifdef HAVE_PTHREAD
#  include 
#endif

using namespace std;
using namespace sc;

// This has C linkage.
void *
Thread__run_Thread_run(void* vth)
{
  return Thread::run_Thread_run(vth);
}

namespace sc {

/////////////////////////////////////////////////////////////////////////////

ThreadLock::ThreadLock()
{
}

ThreadLock::~ThreadLock()
{
}

/////////////////////////////////////////////////////////////////////////////

Thread::Thread()
{
}

Thread::~Thread()
{
}

void *
Thread::run_Thread_run(void* vth)
{
  if (vth) ((Thread*)vth)->run();
  return 0;
}

/////////////////////////////////////////////////////////////////////////////
// ThreadGrp members

static ClassDesc ThreadGrp_cd(typeid(ThreadGrp),"ThreadGrp",1,
                              "public DescribedClass");

ThreadGrp::ThreadGrp() : threads_(0),  nthread_(1)
{
  threads_ = new Thread*[nthread_];
  for (int i = 0; i& keyval)
{
  int defaultnum = ExEnv::nproc();
  if (defaultnum == 0) defaultnum = 1;
  KeyValValueint num(defaultnum);
  nthread_ = keyval->intvalue("num_threads",num);

  threads_ = new Thread*[nthread_];
  for (int i=0; i= nthread_) {
    ExEnv::err0() << indent
         << "ThreadGrp::add_thread: trying to add too many threads"
         << endl;
  } else {
    threads_[i] = t;
  }
}

void
ThreadGrp::add_thread(int i, Thread*t, int priority)
{
  add_thread(i,t);
}

static Ref default_threadgrp;

void
ThreadGrp::set_default_threadgrp(const Ref& grp)
{
  default_threadgrp = grp;
}

ThreadGrp*
ThreadGrp::get_default_threadgrp()
{
  if (default_threadgrp.null()) {
#ifdef HAVE_PTHREAD
    default_threadgrp = new PthreadThreadGrp;
#else
    default_threadgrp = new ProcThreadGrp;
#endif
  }

  return default_threadgrp;
}

ThreadGrp*
ThreadGrp::initial_threadgrp(int& argc, char ** argv)
{
  ThreadGrp *grp = 0;
  char * keyval_string = 0;
  
  // see if a thread group is given on the command line
  if (argc && argv) {
    for (int i=0; i < argc; i++) {
      if (argv[i] && !strcmp(argv[i], "-threadgrp")) {
        char *threadgrp_string = argv[i];
        i++;
        if (i >= argc) {
          ExEnv::errn() << "-threadgrp must be following by an argument"
               << endl;
          abort();
        }
        keyval_string = argv[i];
        // move the threadgrp arguments to the end of argv
        int j;
        for (j=i+1; jclass_name() << endl;
      abort();
    }
    // prevent an accidental delete
    grp->reference();
    strkv = 0;
    dc = 0;
    // accidental delete not a problem anymore since all smart pointers
    // to grp are dead
    grp->dereference();
    return grp;
  }

  return 0;
}

ThreadGrp*
ThreadGrp::clone(int nthread)
{
  ExEnv::errn() << "ThreadGrp::clone not supported for " << class_name()
               << endl;
  abort();
  return 0;
}

/////////////////////////////////////////////////////////////////////////////
// ProcThreadLock class

class ProcThreadLock : public ThreadLock {
  public:
    ProcThreadLock() {}
    ~ProcThreadLock() {}

    void lock() {}
    void unlock() {}
};

/////////////////////////////////////////////////////////////////////////////
// ProcThreadGrp members

static ClassDesc ProcThreadGrp_cd(
  typeid(ProcThreadGrp),"ProcThreadGrp",1,"public ThreadGrp",
  0, create, 0);

ProcThreadGrp::ProcThreadGrp()
  : ThreadGrp()
{
}

ProcThreadGrp::ProcThreadGrp(const Ref& keyval)
  : ThreadGrp(keyval)
{
  if (nthread_ > 1) {
    delete[] threads_;
    nthread_ = 1;
    threads_ = new Thread*[nthread_];
  }
}

ProcThreadGrp::~ProcThreadGrp()
{
}

int
ProcThreadGrp::start_threads()
{
  if (threads_[0]) threads_[0]->run();
  return 0;
}

int
ProcThreadGrp::wait_threads()
{
  return 0;
}

Ref
ProcThreadGrp::new_lock()
{
  return new ProcThreadLock;
}

ThreadGrp*
ProcThreadGrp::clone(int nthread)
{
  return new ProcThreadGrp;
}

/////////////////////////////////////////////////////////////////////////////

}

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
mpqc-2.3.1/src/lib/util/group/thread.h0000644001335200001440000001170207777106703017137 0ustar  cljanssusers//
// thread.h
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_group_thread_h
#define _util_group_thread_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

namespace sc {

/** The ThreadLock abstract class provides mutex locks to be used in
    conjunction with ThreadGrp's.  ThreadLock objects should be
    locked and unlocked with ThreadLockHolder objects to provide
    exception safety.
*/
class ThreadLock : public RefCount {
  public:
    ThreadLock();
    virtual ~ThreadLock();

    /// Obtain the lock.
    virtual void lock() =0;
    /// Release the lock.
    virtual void unlock() =0;
};


/** Acquire a lock on creation and release it on destruction.
    This should be used to lock and unlock ThreadLock objects
    to provide exception safety.
 */
class ThreadLockHolder {
    Ref lock_;
    bool locked_;
  public:
    /// Acquires the lock.
    ThreadLockHolder(const Ref &l): lock_(l) {
      lock_->lock();
      locked_ = true;
    }
    /// Release the lock before the DTOR is called, if it is still held.
    void unlock() { if (locked_) { lock_->unlock(); locked_ = false; } }
    /// Acquire the lock once more.
    void lock() { if (!locked_) { lock_->lock(); locked_ = true; } }
    /// Releases the lock if it is still held.
    ~ThreadLockHolder() { unlock(); }
};

/** The Thread abstract class defines an interface which must be
    implemented by classes wishing to be run as threads. */
class Thread {
  public:
    Thread();
    virtual ~Thread();

    static void *run_Thread_run(void*thread);

    /// This is called with the Thread is run from a ThreadGrp.
    virtual void run() =0;
};
    
/** The ThreadGrp abstract class provides a means to manage separate
    threads of control. */
class ThreadGrp: public DescribedClass {
  protected:
    Thread** threads_;
    int nthread_;

  public:
    ThreadGrp();
    ThreadGrp(const Ref&);
    ThreadGrp(const ThreadGrp&, int nthread = -1);
    virtual ~ThreadGrp();

    /** Assigns a Thread object to each thread.  If 0 is assigned to
        a thread, then that thread will be skipped. */
    virtual void add_thread(int threadnum, Thread* thread);
    /** Like add_thread(threadnum, thread), but assign a priority that the
        thread is to use.  The member is primarily for experimentation, the
        priority argument is currently not well defined and ignored.  */
    virtual void add_thread(int threadnum, Thread* thread, int priority);
    /// The number of threads that will be run by start_thread.
    int nthread() const { return nthread_; }

    void delete_threads();

    /** Starts the threads running.  Thread 0 will be run by the
        thread that calls start_threads. */
    virtual int start_threads() =0;
    /** Wait for all the threads to complete.  This must be called
        before start_threads is called again or the object is destroyed. */
    virtual int wait_threads() =0;
    /// Return a local object.
    virtual Ref new_lock() =0;

    /** Create a ThreadGrp like the current one.  If nthread is given, the
        new ThreadGrp will attempt to support that number of threads, but
        the actual number supported may be less.  If nthread is -1, the
        number of threads in the current group will be used. */
    virtual ThreadGrp* clone(int nthread = -1);

    static void set_default_threadgrp(const Ref&);
    static ThreadGrp * get_default_threadgrp();
    static ThreadGrp * initial_threadgrp(int &argc, char ** argv);
};


/** The ProcThreadGrp class privides a concrete thread group
    appropriate for an environment where there is only one thread.
*/
class ProcThreadGrp: public ThreadGrp {
  public:
    ProcThreadGrp();
    ProcThreadGrp(const Ref&);
    ~ProcThreadGrp();

    int start_threads();
    int wait_threads();
    
    Ref new_lock();

    ThreadGrp* clone(int nthread = -1);
};

}

extern "C" {
    // a C linkage interface to run_Thread_run
    void *Thread__run_Thread_run(void*thread);
}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
mpqc-2.3.1/src/lib/util/group/thrtest.cc0000644001335200001440000000617107452522327017521 0ustar  cljanssusers//
// thrtest.cc
// based on: messtest.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

// Force linkages:
//#ifndef __PIC__
#ifdef PUMAGON
#   include 
    static ForceLink fl0;
#endif
# ifdef HAVE_PTHREAD
#   include 
    static ForceLink fl2;
# endif
//#endif

class TestThread: public Thread {
  private:
    Ref lock;
  public:
    static int count;
    TestThread(const Ref &l): lock(l) {}
    void run();
    int n() const { return 1000000; }
};

int TestThread::count = 0;

void
TestThread::run()
{
  for (int i=0; ilock();
      count++;
      lock->unlock();
    }
}

int
main(int argc, char**argv)
{
  int i;

  Ref grp = ThreadGrp::initial_threadgrp(argc, argv);

  Ref debugger;

  if (grp.null()) {
      const char* input = SRCDIR "/thrtest.in";
      const char* keyword = "thread";

      if (argc >= 2) input = argv[1];
      if (argc >= 3) keyword = argv[2];

      Ref keyval = new ParsedKeyVal(input);

      grp << keyval->describedclassvalue(keyword);

      debugger << keyval->describedclassvalue(":debug");

      if (grp.null()) {
          cerr << scprintf("Couldn't initialize ThreadGrp\n");
          abort();
        }
    }

  if (debugger.nonnull()) {
      debugger->set_exec(argv[0]);
      debugger->set_prefix(0);
    }

  Debugger::set_default_debugger(debugger);

  TestThread **thr = new TestThread*[grp->nthread()];
  Ref lock = grp->new_lock();
  for (i=0; inthread(); i++) {
      thr[i] = new TestThread(lock);
      grp->add_thread(i,thr[i]);
    }

  grp->start_threads();
  grp->wait_threads();

  int right_count = 0;
  for (i=0; inthread(); i++) {
      right_count += thr[i]->n();
      delete thr[i];
    }
  delete[] thr;

  cout << "count = " << TestThread::count << " (expected " << right_count << ")" << endl;

  return 0;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/topology.cc0000644001335200001440000000341510216466300017664 0ustar  cljanssusers//
// topology.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#include 
#include 

using namespace sc;

static ClassDesc GlobalMsgIter_cd(
  typeid(GlobalMsgIter),"GlobalMsgIter",1,"public DescribedClass",
  0, 0, 0);

GlobalMsgIter::GlobalMsgIter(int nproc, int me, int root)
{
  nproc_ = nproc;
  me_ = me;
  root_ = root;
  forwards();
}

GlobalMsgIter::~GlobalMsgIter()
{
}

static ClassDesc MachineTopology_cd(
  typeid(MachineTopology),"MachineTopology",1,"public DescribedClass",
  0, 0, 0);

MachineTopology::MachineTopology()
{
}

MachineTopology::MachineTopology(const Ref&)
{
}

MachineTopology::~MachineTopology()
{
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/group/topology.h0000644001335200001440000000464610216466300017535 0ustar  cljanssusers//
// topology.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma interface
#endif

#ifndef _util_group_topology_h
#define _util_group_topology_h

#include 
#include 

namespace sc {

class GlobalMsgIter: public DescribedClass {
  protected:
    int me_;
    int nproc_;
    int root_;
    int i_;
    int n_; // the number of steps--intialized by derived class CTORs
    int fwd_;

    // for sending messages in the forward direction (like a bcast)
    virtual int fwdsendto() = 0;
    virtual int fwdsend() = 0;
    virtual int fwdrecvfrom() = 0;
    virtual int fwdrecv() = 0;
  public:
    GlobalMsgIter(int nproc, int me, int root = 0);
    ~GlobalMsgIter();
    void backwards() { fwd_ = 0; i_ = n_ - 1; }
    void forwards() { fwd_ = 1; i_ = 0; }
    void next() { if (fwd_) i_++; else i_--; }
    int done() { return i_<0 || i_>=n_; }
    int n() { return n_; }
    int sendto() { return fwd_?fwdsendto():fwdrecvfrom(); }
    int send() { return fwd_?fwdsend():fwdrecv(); }
    int recvfrom() { return fwd_?fwdrecvfrom():fwdsendto(); }
    int recv() { return fwd_?fwdrecv():fwdsend(); }
};


class MessageGrp;
class MachineTopology: public DescribedClass {
  public:
    MachineTopology();
    MachineTopology(const Ref&);
    ~MachineTopology();

    virtual Ref global_msg_iter(const Ref&,
                                             int target) = 0;
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/keyval/0000755001335200001440000000000010410320742015630 5ustar  cljanssusersmpqc-2.3.1/src/lib/util/keyval/Makefile0000644001335200001440000001344610161342725017310 0ustar  cljanssusers#
# Makefile
#
# Copyright (C) 1996 Limit Point Systems, Inc.
#
# Author: Curtis Janssen 
# Maintainer: LPS
#
# This file is part of the SC Toolkit.
#
# The SC Toolkit is free software; you can redistribute it and/or modify
# it under the terms of the GNU Library General Public License as published by
# the Free Software Foundation; either version 2, or (at your option)
# any later version.
#
# The SC Toolkit is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
# GNU Library General Public License for more details.
#
# You should have received a copy of the GNU Library General Public License
# along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
# the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
#
# The U.S. Government is granted a limited license as per AL 91-7.
#

TOPDIR=../../../..
ifndef SRCDIR
  BUILDING_IN_SRCDIR=yes
  SRCDIR=$(shell pwd)
endif

LOCALMAKEFILE_OPTIONAL = yes
include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile

ifeq ($(LOCALMAKEFILE_FOUND),yes)

LD = $(CXX)

CXXSRC = ipv2.cc ipv2_alloc.cc ipv2_cwk.cc ipv2_data.cc ipv2_error.cc \
	 ipv2_karray.cc ipv2_print.cc ipv2_read.cc \
	 keyval.cc keyvalipv2.cc keyvalval.cc keyvalass.cc \
         keyvalstr.cc keyvalagg.cc keyvalpre.cc

GENCXXSRC =ipv2_parse.cc ipv2_scan.cc

TESTPROGS = keyvaltest

LIBOBJ = $(CXXSRC:%.cc=%.$(OBJSUF)) $(GENCXXSRC:%.cc=%.$(OBJSUF))
GENSRC = $(GENCXXSRC)

INC = ipv2.h keyval.h ipv2_scan.h
GENINC = ipv2_parse.h


DEPENDINCLUDE = $(INC) $(GENINC)

BIN_OR_LIB = LIB
TARGET_TO_MAKE = libSCkeyval

DISTFILES = Makefile $(CXXSRC) $(INC) ipv2_parse.yy ipv2_scan.ll LIBS.h

default:: $(DEPENDINCLUDE)

keyvaltest: keyvaltest.$(OBJSUF) libSCkeyval.$(LIBSUF) \
	    libSCcontainer.$(LIBSUF) \
            libSCmisc.$(LIBSUF) libSCgroup.$(LIBSUF) \
            libSCclass.$(LIBSUF) libSCstate.$(LIBSUF) \
            libSCref.$(LIBSUF)
	$(LTLINK) $(LD) $(LDFLAGS) -o keyvaltest $^ $(SYSLIBS) $(LTLINKBINOPTS)

keyvaltest.$(OBJSUF): keyvaltest.cc
	$(LTCOMP) $(CXX) $(CPPFLAGS) $(CXXFLAGS) -DSRCDIR=\"$(SRCDIR)\" -c $<

include $(SRCDIR)/$(TOPDIR)/lib/GlobalRules

distclean::
	/bin/rm -f keyvaltest ipv2_parse.output

$(LIBOBJ:.$(OBJSUF)=.d): $(DEPENDINCLUDE)
OTHEROBJ = keyvaltest.$(OBJSUF)
ifneq ($(DODEPEND),no)
include $(LIBOBJ:.$(OBJSUF)=.d) $(OTHEROBJ:.$(OBJSUF)=.d)
endif

ifneq ($(BUILDING_IN_SRCDIR),yes)
ifeq ($(wildcard ipv2_parse.cc),ipv2_parse.cc)
$(error "ipv2_parse.cc exists in an object directory.  This is now longer necessary or allowed.  Delete the file to continue.")
endif
ifeq ($(wildcard ipv2_scan.cc),ipv2_scan.cc)
$(error "ipv2_scan.cc exists in an object directory.  This is now longer necessary or allowed.  Delete the file to continue.")
endif
ifeq ($(wildcard ipv2_parse.h),ipv2_parse.h)
$(error "ipv2_parse.h exists in an object directory.  This is now longer necessary or allowed.  Delete the file to continue.")
endif
endif

$(SRCDIR)/ipv2_parse.cc: $(SRCDIR)/ipv2_parse.yy
	@echo WARNING: The file $@ is out of date.
	@echo It can be built by running \"make parser DODEPEND=no\" in the source directory.
	@echo You may also get the message on files checked out of CVS, in which case you can touch $@ to stop getting this message.

$(SRCDIR)/ipv2_parse.h: $(SRCDIR)/ipv2_parse.yy
	@echo WARNING: The file $@ is out of date.
	@echo It can be built by running \"make parser DODEPEND=no\" in the source directory.
	@echo You may also get the message on files checked out of CVS, in which case you can touch $@ to stop getting this message.

$(SRCDIR)/ipv2_scan.cc: $(SRCDIR)/ipv2_scan.ll
	@echo WARNING: The file $@ is out of date.
	@echo It can be built by running \"make scanner DODEPEND=no\" in the source directory.
	@echo You may also get the message on files checked out of CVS, in which case you can touch $@ to stop getting this message.

endif

ifndef FLEX
FLEX=flex
endif

ifndef BISON
BISON=bison
endif

notobjdir_default:
	@echo "Building in an unconfigured source directory."
	@echo "The following make targets are available:"
	@echo "  make FLEX= scanner"
	@echo "  make BISON= parser"
	@echo "Be sure to replace FlexLexer.h in the include"
	@echo "directory with the correct version."

#### yacc and lex ####
# (only works with bison and flex)
.PHONY: parser
parser::
	$(BISON) -v -d -o ipv2_parse.tmp.cc $^ ipv2_parse.yy
	sed "s/^int yyparse.*;$$//" < ipv2_parse.tmp.cc \
		| sed "s/^YYPARSE_RETURN_TYPE yyparse.*;$$//" \
		| sed "s/__attribute__ ((__unused__))//" \
		> ipv2_parse.cc
	if test -f ipv2_parse.tmp.cc.h; then \
	  echo "Older bison detected."; \
	  /bin/mv ipv2_parse.tmp.cc.h ipv2_parse.h; \
	  /bin/mv ipv2_parse.tmp.cc.output ipv2_parse.output; \
	else \
	  echo "Newer bison detected."; \
	  /bin/mv ipv2_parse.tmp.hh ipv2_parse.h; \
	  /bin/mv ipv2_parse.tmp.output ipv2_parse.output; \
	fi
	-@rm -f ipv2_parse.tmp*

.PHONY: scanner
scanner::
	echo "#ifdef HAVE_CONFIG_H"  > ipv2_scan.cc
	echo "#include " >> ipv2_scan.cc
	echo "#endif" >> ipv2_scan.cc
	echo "#include " >> ipv2_scan.cc
	echo "#ifdef USING_NAMESPACE_STD" >> ipv2_scan.cc
	echo "using namespace std;" >> ipv2_scan.cc
	echo "#endif" >> ipv2_scan.cc
	$(FLEX) -L -t ipv2_scan.ll | grep -v "extern FILE .yyin" \
	                | grep -v "static int yy_get_next_buffer.*;" \
	                | grep -v "static int yy_get_next_buffer.*;" \
	                | grep -v "class istream;" \
	                | sed "s/static int yy_get_next_buffer/int yy_get_next_buffer/" \
	                | grep -v "static void yyunput.*;" \
	                | sed "s/static void yyunput/void yyunput/" \
	                | grep -v "static int yyinput.*;" \
	                | grep -v "extern.*isatty" \
	                | sed "s/static int yyinput/int yyinput/" \
	                >> ipv2_scan.cc
mpqc-2.3.1/src/lib/util/keyval/LIBS.h0000644001335200001440000000012107416757024016547 0ustar  cljanssuserslibSCkeyval.LIBSUF
#include 
#include 
mpqc-2.3.1/src/lib/util/keyval/ipv2_cwk.cc0000644001335200001440000002077307452522327017713 0ustar  cljanssusers//
// ipv2_cwk.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

/* These routines manipulate the current working keyword.  This
 * is an ordered list of keyword_tree's.  When a relative
 * keyword is searched for we start looking under the first keyword
 * tree in the current working keyword list and if it is not found
 * continue looking under successive members of the list. */

#include 
#include 
#include 

using namespace std;
using namespace sc;

/* This sets up the current working keyword path to the declaration
 * list. */
void
IPV2::cwk_root()
{
  free_keyword_tree_list(ip_cwk);
  ip_cwk = splice_keyword_tree_list(ip_tree,NULL);
  }

/* This sets up the current working keyword path to NULL
 * list. */
void
IPV2::cwk_clear()
{
  free_keyword_tree_list(ip_cwk);
  ip_cwk = NULL;
  }

/* This adds a keyword tree to the keyword path. */
void
IPV2::ip_cwk_add_kt(ip_keyword_tree_t *kt)
{
  ip_cwk = splice_keyword_tree_list(kt,ip_cwk);
  }

/* This adds a keyword to the keyword path. */
/* NOTE: the last path to be searched must be added first. */
void
IPV2::cwk_add(const char* keyword)
{
  ip_keyword_tree_t *kt;
  ip_keyword_tree_list_t *I,*old_cwk;

  old_cwk = ip_cwk;

  /* Initialize the new cwk list. */
  ip_cwk = NULL;

  /* See if the keyword we were given is NULL.
   * If so, just copy the cwk. */
  if (!keyword) {
    ip_cwk = old_cwk;
    }
  /* See if we have been given an absolute path. */
  else if (keyword[0] == ':') {
    /* Copy the old keyword tree list to the new ip_cwk global. */
    for (I=old_cwk; I!=NULL; I=I->p) {
      ip_cwk = splice_keyword_tree_list(I->kt,ip_cwk);
      }
    /* Add the keyword into the keyword list. */
    kt = ip_descend_tree(ip_tree,&(keyword[1]));
    if (kt) ip_cwk = splice_keyword_tree_list(kt->down,ip_cwk);
    free_keyword_tree_list(old_cwk);
    }
  else {
    /* For an relative path append the keyword to each of the keyword
     * paths in the current working keyword list. */
    ip_keyword_tree_t *kt;
    for (I=old_cwk; I!=NULL; I=I->p) {
      kt = ip_descend_tree(I->kt,keyword);
      if (kt) {
        kt = ip_descend_tree(I->kt,keyword);
        ip_cwk = splice_keyword_tree_list(kt->down,ip_cwk);
        }
      }
    free_keyword_tree_list(old_cwk);
    }

  if (ip_keyword) {
    *ip_out << "IP_KEYWORDS from IPV2::cwk_add (" << keyword << "): {"
            << endl;
    for (I=ip_cwk; I!=NULL; I=I->p) {
        *ip_out << "  ";
        print_keyword(*ip_out,I->kt);
        *ip_out << endl;
      }
    *ip_out << "  }" << endl;
    }

  }

/* This pushes the old cwk list without modifying the current cwk list. */
void
IPV2::cwk_push()
{
  ip_keyword_tree_list_t *I;

  /* Allocate a stack slot to hold the old cwk. */
  if (!cwkstack) {
    cwkstack = (ip_cwk_stack_t *) malloc(sizeof(ip_cwk_stack_t));
    cwkstack->p = NULL;
    }
  else {
    ip_cwk_stack_t *tmp = cwkstack;
    cwkstack = (ip_cwk_stack_t *) malloc(sizeof(ip_cwk_stack_t));
    cwkstack->p = tmp;
    }

  /* Push the previous cwk list onto the stack. */
  cwkstack->ktl = ip_cwk;

  /* Copy the old keyword tree list to the ip_cwk global. */
  ip_cwk = NULL;
  for (I=cwkstack->ktl; I!=NULL; I=I->p) {
    ip_cwk = splice_keyword_tree_list(I->kt,ip_cwk);
    }
  }

/* This moves up the keyword tree for each member of the cwk list.
 * If a cwk is already at the top of the tree, then that cwk list entry
 * will be deleted. */
void
IPV2::cwk_pop()
{
  ip_cwk_stack_t *tmp;
  if (!cwkstack) {
    error("IPV2::cwk_pop: tried to pop above the top");
    }
  free_keyword_tree_list(ip_cwk);
  ip_cwk = cwkstack->ktl;
  tmp = cwkstack;
  cwkstack = tmp->p;
  free(tmp);
  }

/* Descend the keyword tree using the cwk and obtain a new keyword tree. */
ip_keyword_tree_t *
IPV2::ip_cwk_descend_tree(const char* keyword)
{
  ip_keyword_tree_list_t *I;
  ip_keyword_tree_t *kt=NULL;

  /* If the keyword is NULL, then the first value in the cwk list is returned.*/
  if (keyword[0] == '\0') {
    if (ip_cwk) kt = ip_cwk->kt;
    else kt = NULL;
    }
  /* Is the keyword an absolute path? */
  else if (keyword[0] != ':') {
    /* See if we can descend to this keyword in any of the cwk's */
    for (I=ip_cwk; I!=NULL; I=I->p) {
      if ((kt = ip_descend_tree(I->kt,keyword)) != NULL) break;
      }
    }
  else {
    kt = ip_descend_tree(ip_tree,&(keyword[1]));
    }

  return kt;
  }

////////////////////////////////////////////////////////////////////////
// IPV2StrTok provides strtok functionality, but allows multiple strings
// to be processed at a time.

class IPV2StrTok {
  private:
    char* str;
    const char* delim;
    int ndelim;
  public:
    IPV2StrTok(char* s, const char*d): str(s), delim(d), ndelim(strlen(d)) {}
    char* tok();
    int is_white(char c);
};

int
IPV2StrTok::is_white(char c)
{
  for (int i=0; i KEYWORD_LENGTH) {
      error("ip_descend_tree: maximum KEYWORD_LENGTH has been exceeded");
      }

  if (keyword[0] == ':') {
      kt = ip_tree;
      strcpy(ch,&keyword[1]);
    }
  else {
      strcpy(ch,keyword);
    }

  r = kt;
  //IPV2StrTok tok(ch, ": \t");
  IPV2StrTok tok(ch, ":");
  token = tok.tok();
  while ((r != NULL) && (token != NULL)) {
    /* Transverse the circular list. */
    found = 0;
    I = r;
    do {
      if (!strcmp(token,"..")) {
        r = I->up;
        token = tok.tok();
        if (token == NULL) return I;
        found = 1;
        break;
        }
      else if (! I->keyword) {
          return NULL;
        }
      else if (!strcmp(token,I->keyword)) {
        I->seen = 1;
        if (I->variable) I = ip_descend_tree(I,I->variable);
        token = tok.tok();
        if (token == NULL) return I;
        r = I->down;
        if (!r) {
            return NULL;
          }
        found = 1;
        break;
        }
      } while ((I = I->across) != r);
    if (!found) {
        return NULL;
      }
    }

  if (r && ip_keyword) {
    *ip_out << "IP_KEYWORD from ip_descend_tree: ";
    print_keyword(*ip_out,r);
    *ip_out << endl;
    }

  return r;
  }

/* Return the value of the given keyword. */
char *
IPV2::ip_key_value(const char* keyword)
{
  ip_keyword_tree_t *kt;

  kt = ip_cwk_descend_tree(keyword);

  if (kt && ip_keyword) {
    *ip_out << "IP_KEYWORD from ip_key_value: ";
    print_keyword(*ip_out,kt);
    *ip_out << endl;
    }

  if (kt) return kt->value;
  else return NULL;
  }

/* Free memory for a keyword tree list. */
void
IPV2::free_keyword_tree_list(ip_keyword_tree_list_t *ktl)
{
  if (!ktl) return;
  free_keyword_tree_list(ktl->p);
  free(ktl);
  }

/* Splice a new keyword tree into a keyword tree list. */
ip_keyword_tree_list_t*
IPV2::splice_keyword_tree_list(ip_keyword_tree_t*kt,ip_keyword_tree_list_t*p)
{
  ip_keyword_tree_list_t *r;

  if (kt==NULL) return p;
  r = (ip_keyword_tree_list_t *) malloc(sizeof(ip_keyword_tree_list_t));
  r->kt = kt;
  r->p = p;
  return r;
  }
mpqc-2.3.1/src/lib/util/keyval/ipv2.cc0000644001335200001440000000453307466331425017045 0ustar  cljanssusers//
// ipv2.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#include 
#include 

#include 
#include 

using namespace std;
using namespace sc;

IPV2::IPV2():
filename_(0),
table_keywords(0),
current_table_keyword(0),
table_sub_tree(0),
table_array_depth(0),
karray_indices(0),
sub_tree(0),
cwkstack(0),
ip_initialized(0),
ip_in(0),
ip_out(0),
ip_tree(0),
ip_cwk(0),
ip_keyword(0)
{
  lastkeyword[0] = '\0';
  lexer = new IPV2FlexLexer;
}

IPV2::~IPV2()
{
  if (ip_tree) ip_free_keyword_tree(ip_tree);
  ip_tree = 0;
  delete lexer;
  delete[] filename_;
  free_keyword_tree_list(ip_cwk);
}

void IPV2::read(istream&in,ostream&out,const char *filename)
{
  delete[] filename_;
  if (filename) {
      filename_ = strcpy(new char[strlen(filename)+1], filename);
    }
  else filename_ = 0;
  if (ip_initialized) {
    ip_append(in,out);
    }
  else {
    ip_initialize(in,out);
    cwk_root();
    }
}

void IPV2::yerror(const char* s)
{
  error(s);
}

/* Show position. */
void
IPV2::showpos()
{
  ExEnv::errn() << "error occurred at line number "
       << lexer->lineno() << " (roughly)" << endl;
  if (filename_) {
      ExEnv::errn() << "in file \"" << filename_ << "\"";
    }
  ExEnv::errn() << endl;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/keyval/ipv2.h0000644001335200001440000001753707452522327016715 0ustar  cljanssusers//
// ipv2.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_keyval_ipv2_ipv2_h
#define _util_keyval_ipv2_ipv2_h
#ifdef __GNUG__
#pragma interface
#endif

#include 
#include 
#include 

#undef yyFlexLexer
#define yyFlexLexer IPV2FlexLexer
#include 

namespace sc {

// For temporary data (only used while parsing)
/* This integer list is used to keep track of the karray index. */
struct intlist_struct {
  int i;
  struct intlist_struct *p;
  };
typedef struct intlist_struct intlist_t;

// For permanent data
struct ip_keyword_tree_struct {
  char *keyword;
  char *classname;
  char *truename;
  struct ip_keyword_tree_struct *across; /* Circular list. */
  struct ip_keyword_tree_struct *up;    /* Terminated by NULL. */
  struct ip_keyword_tree_struct *down;  /* Terminated by NULL. */
  char *variable;  /* If this node points to another name, this
                    * is the name, otherwise NULL. */
  char *value;
  int seen;
  };

struct ip_keyword_tree_list_struct {
  struct ip_keyword_tree_struct *kt;
  struct ip_keyword_tree_list_struct *p;
  };

struct ip_cwk_stack_struct {
  struct ip_keyword_tree_list_struct *ktl;
  struct ip_cwk_stack_struct *p;
  };
typedef struct ip_cwk_stack_struct ip_cwk_stack_t;

typedef struct ip_keyword_tree_struct ip_keyword_tree_t;
typedef struct ip_keyword_tree_list_struct ip_keyword_tree_list_t;

class IPV2
{
 public:
  enum Status {
      OK=0          ,  /* No problem. */
      KeyNotFound=1 ,  /* The keyword was not found. */
      OutOfBounds=2 ,  /* An array subscript was out of bounds. */
      Malloc=3      ,  /* Memory allocation failed. */
      NotAnArray=4  ,  /* Gave index for data which isn't an array */
      NotAScalar=5  ,  /* Didn't give index for data which is an array */
      Type=6        ,  /* The datum is not of the appropiate type. */
      HasNoValue=7  ,  /* The keyword has no value. */
      ValNotExpd=8     /* A value was not expected for the keyword. */
      };
  enum { KEYWORD_LENGTH=256 };
  
 private:
  char *filename_;
    
  // These are needed only when the input is being read in:
  ip_string_list_t* table_keywords;
  ip_string_list_t* current_table_keyword;
  ip_keyword_tree_t* table_sub_tree;
  int table_row_number;
  int table_array_depth;
  intlist_t *karray_indices;
  ip_keyword_tree_t *sub_tree;
  int init_karray;

  // this maintains a list of current working keyword lists (for cwk_push
  // and cwk_pop)
  ip_cwk_stack_t *cwkstack;

  // This keeps track of whether or not we've been initialized
  int ip_initialized;

  // This is used for error processing
  char lastkeyword[KEYWORD_LENGTH];
  
  // These are needed always:
  std::istream* ip_in;
  std::ostream* ip_out;
  ip_keyword_tree_t* ip_tree;
  ip_keyword_tree_list_t* ip_cwk;
  int ip_keyword;

  // private routines mainly used for parsing the input
  void ip_push_table_col(char*);
  void ip_next_table_entry();
  char* dup_string(const char*);
  ip_keyword_tree_t* ip_get_variable_kt(char*);
  char* ip_get_variable_value(char*);
  void ip_internal_values();
  void ip_push_keyword(char*);
  void ip_push_keyclass(char*,char*,ip_string_list_t*);
  void ip_pop_keyword();
  void ip_begin_table(ip_string_list_t*);
  void ip_done_table();
  ip_string_list_t* ip_add_string_list(ip_string_list_t*,char*);
  ip_string_list_t* ip_string_to_string_list(char*);
  void ip_assign_variable(char*);
  double ip_get_variable_double(char*);
  char* ip_double_to_string(double);
  void ip_assign_value(char*value);
  void ip_start_karray();
  void ip_init_karray();
  void ip_incr_karray();
  void ip_lastkeyword(const char*);
  void ip_lastkeywordtree(ip_keyword_tree_t*);
  void ip_lastkeyword_(ip_keyword_tree_t*);
  ip_keyword_tree_t* ip_alloc_keyword_tree();
  void ip_free_keyword_tree(ip_keyword_tree_t*);
  void ip_cwk_add_kt(ip_keyword_tree_t*);
  ip_keyword_tree_t* ip_cwk_descend_tree(const char*);
  ip_keyword_tree_t* ip_descend_tree(ip_keyword_tree_t*,const char*);
  char* ip_key_value(const char*);
  void free_keyword_tree_list(ip_keyword_tree_list_t*);
  ip_keyword_tree_list_t* splice_keyword_tree_list(ip_keyword_tree_t*,
                                                   ip_keyword_tree_list_t*);
  void ip_cwk_karray_add_v(int,int*);
  void ip_cwk_karray_add(int,...);
  ip_keyword_tree_t* ip_karray_descend_v(ip_keyword_tree_t*,int,int*);
  ip_keyword_tree_t* ip_karray_descend(ip_keyword_tree_t*,int,...);
  void print_tree_(std::ostream&,ip_keyword_tree_t*);
  int ip_special_characters(char*);
  char* ip_append_keystrings(char*,char*);
  void ip_pop_karray();
  void ip_initialize(std::istream&,std::ostream&);
  void ip_append(std::istream&,std::ostream&);
  char* get_truename(ip_keyword_tree_t*kt);

  void showpos();

  IPV2FlexLexer *lexer;

  int ylex() { return lexer->yylex(); }
  int yparse();
  void yerror(const char* s);

 public:
  IPV2();
  virtual ~IPV2();
  static int have_global();
  static void set_global(IPV2*);
  static IPV2* global();
  // calls either ip_append or ip_initialize based on ip_initialized
  void read(std::istream&,std::ostream&,const char *filename=0);
  void append_from_input(const char*,std::ostream&);
  void done();
  const char* error_message(IPV2::Status);
  void error(const char*);
  void warn(const char*);
  void cwk_root();
  void cwk_clear();
  void cwk_add(const char*);
  void cwk_push();
  void cwk_pop();
  IPV2::Status boolean(const char*,int*,int,...);
  IPV2::Status boolean_v(const char*,int*,int,int*);
  int exist(const char*,int,...);
  int exist_v(const char*,int,int*);
  IPV2::Status data(const char*,const char*,void*,int,...);
  IPV2::Status data_v(const char*,const char*,void*,int,int*);
    // the character string produced by classname must not be delete[]'ed
  IPV2::Status classname(const char*,const char**,int,...);
  IPV2::Status classname_v(const char*,const char**,int,int*);
    // the character string produced by truekeyword must not be delete[]'ed
    // if there is no alias for the keyword the string pointer is set to
    // null and if the keyword exists OK is returned
  IPV2::Status truekeyword(const char*,const char**,int,...);
  IPV2::Status truekeyword_v(const char*,const char**,int,int*);
  IPV2::Status string(const char*,char**,int,...);
  IPV2::Status string_v(const char*,char**,int,int*);
    // the character string produced by value must not be delete[]'ed
    // or free'ed.
  IPV2::Status value(const char*,const char**,int,...);
  IPV2::Status value_v(const char*,const char**,int,int*);

  IPV2::Status construct_key_v(const char*,char*,int,int*);
  IPV2::Status count(const char*,int*,int,...);
  IPV2::Status count_v(const char*,int*,int,int*);

  // some routines for debugging
  void print_keyword(std::ostream&f=ExEnv::out0(),ip_keyword_tree_t*k=0);
  void print_tree(std::ostream&f=ExEnv::out0(),ip_keyword_tree_t*k=0);
  void print_unseen(std::ostream&f=ExEnv::out0(),ip_keyword_tree_t*k=0);
  int have_unseen(ip_keyword_tree_t*k=0);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/keyval/ipv2_alloc.cc0000644001335200001440000000407507452522327020216 0ustar  cljanssusers//
// ipv2_alloc.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 

using namespace sc;

ip_keyword_tree_t *
IPV2::ip_alloc_keyword_tree()
{
  ip_keyword_tree_t *result;

  result = (ip_keyword_tree_t *) malloc(sizeof(ip_keyword_tree_t));
  if (!result) {
    ExEnv::errn() << "ip_alloc_keyword_tree: malloc failed";
    error(0);
    }

  result->up = 0;
  result->down = 0;
  result->across = 0;
  result->keyword = 0;
  result->classname = 0;
  result->truename = 0;
  result->value = 0;
  result->variable = 0;
  result->seen = 0;

  return result;
  }

void
IPV2::ip_free_keyword_tree(ip_keyword_tree_t* tree)
{
  ip_keyword_tree_t *I,*start,*nextI;

  if (!tree) return;

  /* Convert the circular list into a standard linked list (to
   * avoid saber-c error messages) */
  start = tree->across;
  tree->across = 0;
  for (I=start; I!=0; I=nextI) {
    ip_free_keyword_tree(I->down);
    if (I->keyword) free(I->keyword);
    if (I->classname) free(I->classname);
    if (I->truename) free(I->truename);
    if (I->value) free(I->value);
    if (I->variable) free(I->variable);
    nextI = I->across;
    free(I);
    }
  }
mpqc-2.3.1/src/lib/util/keyval/ipv2_data.cc0000644001335200001440000002026207452522327020031 0ustar  cljanssusers//
// ipv2_data.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

IPV2::Status
IPV2::boolean(const char *keyword,int *boolean,int n,...)
{
  va_list args;
  int i;
  int *v;
  Status r;

  if (n==0) {
    return boolean_v(keyword,boolean,n,NULL);
    }
  else {
    v = (int *) malloc(sizeof(int)*n);
    if (!v) return Malloc;
    va_start(args, n);
    for (i=0; i='a' && *s <='z') *s = *s + 'A' - 'a';
    }
  
  if (!strcmp(copy,"YES")) *boolean = 1;
  else if (!strcmp(copy,"NO")) *boolean = 0;
  else if (!strcmp(copy,"1")) *boolean = 1;
  else if (!strcmp(copy,"0")) *boolean = 0;
  else if (!strcmp(copy,"TRUE")) *boolean = 1;
  else if (!strcmp(copy,"FALSE")) *boolean = 0;
  else if (!strcmp(copy,"ON")) *boolean = 1;
  else if (!strcmp(copy,"OFF")) *boolean = 0;
  else return Type;

  return OK;
  }

/* n should always be zero in this version of libip. */
int
IPV2::exist(const char *keyword,int n,...)
{
  va_list args;
  int i;
  int *v;
  int r;

  if (n==0) {
    return exist_v(keyword,n,NULL);
    }
  else {
    v = (int *) malloc(sizeof(int)*n);
    if (!v) {
      warn("IPV2::exist: problem malloc");
      return 0;
      }
    va_start(args, n);
    for (i=0; ikeyword,currentname);
      free(currentname);
    }
  else newname = strcpy((char*)malloc(strlen(kt->keyword)+1),kt->keyword);
  return get_name(kt->up,newname);
}

char*
IPV2::get_truename(ip_keyword_tree_t*kt)
{
  return get_name(kt,0);
}

IPV2::Status
IPV2::truekeyword_v(const char* keyword,const char** name,int n,int *v)
{
  ip_keyword_tree_t *kt;
  static char newkey[KEYWORD_LENGTH];
  Status errcod;

  if ((errcod = construct_key_v(keyword,newkey,n,v))!=OK) return errcod;

  kt = ip_cwk_descend_tree(newkey);
  if (!kt) {
    ip_lastkeyword(keyword);
    *name = 0;
    return KeyNotFound;
    }

  ip_lastkeywordtree(kt);

  if (!kt->truename) {
      kt->truename = get_truename(kt);
    }
  *name = kt->truename;

  return OK;
  }

IPV2::Status
IPV2::string(const char *keyword,char **value,int n,...)
{
  va_list args;
  int i;
  int *v;
  Status r;

  if (n==0) {
    return string_v(keyword,value,n,NULL);
    }
  else {
    v = (int *) malloc(sizeof(int)*n);
    if (!v) return Malloc;
    va_start(args, n);
    for (i=0; ivalue;
  if (*value == NULL) return HasNoValue;

  return OK;
  }


IPV2::Status
IPV2::construct_key_v(const char* keyword,char *newkey,int n,int*v)
{
  int i;
  char index[11];
  int count;
  Status errcod;

  /* Construct the new keyword. */
  strcpy(newkey,keyword);
  for (i=0; i=count) return OutOfBounds;
    sprintf(index,":%d",v[i]);
    strcat(newkey,index);
    }

  return OK;
  }
mpqc-2.3.1/src/lib/util/keyval/ipv2_error.cc0000644001335200001440000001000407452522327020242 0ustar  cljanssusers//
// ipv2_error.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 

#include 
#include 

using namespace std;
using namespace sc;

/* Returns some text for an errcod. */
const char*
IPV2::error_message(IPV2::Status errcod)
{
  const char *ipe_ok = "No problem has been detected.";
  const char *ipe_key_not_found = "No match was found for the given keyword.";
  const char *ipe_out_of_bounds = "An array index is out of bounds.";
  const char *ipe_malloc = "Memory allocation failed.";
  const char *ipe_not_an_array = "An index was given for a scalar quantity.";
  const char *ipe_not_a_scalar = "Expected a scalar, but found an array.";
  const char *ipe_type = "The datum is not of the appropiate type.";
  const char *ipe_has_no_value = "The keyword has no value.";
  const char *ipe_val_not_expd = "A value was not expected for the keyword.";
  const char *huh = "The nature of the problem is unknown.";
  
  if (errcod == OK) return ipe_ok;
  if (errcod == KeyNotFound) return ipe_key_not_found;
  if (errcod == OutOfBounds) return ipe_out_of_bounds;
  if (errcod == Malloc) return ipe_malloc;
  if (errcod == NotAnArray) return ipe_not_an_array;
  if (errcod == NotAScalar) return ipe_not_a_scalar;
  if (errcod == Type) return ipe_type;
  if (errcod == HasNoValue) return ipe_has_no_value;
  if (errcod == ValNotExpd) return ipe_val_not_expd;
  return huh;
}

void
IPV2::error(const char *msg)
{
  ExEnv::errn() << "IPV2::error: ";
  ExEnv::errn() << msg;
  ExEnv::errn() << endl;
  showpos();
  exit(1);
}

void
IPV2::warn(const char *msg)
{
  char *newmsg;
  const char *poskey;
  
  /* If msg has a %k in it, then substitute in the last keyword. */
#if defined(NCUBE)||defined(DEC)||defined(I860)
  /* The NCUBE and DEC are missing the strstr function. */
  for (poskey=msg; *poskey!='\0'; poskey++) {
      if (poskey[0] == '%' && poskey[1] == 'k') break;
    }
  if (poskey[0] != '%') poskey = NULL;
#else
  poskey = ::strstr(msg,"%k");
#endif
  if (poskey) {
      newmsg = (char *) malloc(strlen(msg)-1 + strlen(lastkeyword));
      strcpy(newmsg,msg);
      newmsg[poskey-msg] = '\0';
      strcat(newmsg,lastkeyword);
      strcat(newmsg,&poskey[2]);
      ExEnv::errn() << "IPV2::warn: ";
      ExEnv::errn() << newmsg;
      ExEnv::errn() << endl;
      if (poskey) free(newmsg);
    }
  else {
      ExEnv::errn() << "IPV2::warn: ";
      ExEnv::errn() << msg;
      ExEnv::errn() << endl;
    }
}

void
IPV2::ip_lastkeyword(const char*keyword)
{
  strncpy(lastkeyword,keyword, KEYWORD_LENGTH-1);
}

void
IPV2::ip_lastkeywordtree(ip_keyword_tree_t*kt)
{
  lastkeyword[0] = '\0';
  ip_lastkeyword_(kt);
}

void
IPV2::ip_lastkeyword_(ip_keyword_tree_t*kt)
{
  if (kt->up) ip_lastkeyword_(kt->up);
  if (strlen(lastkeyword) + strlen(kt->keyword) + 2 > KEYWORD_LENGTH) {
      ExEnv::errn() << "IPV2: keyword too big" << endl;
      abort();
    }
  strcat(lastkeyword,":");
  strcat(lastkeyword,kt->keyword);
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/keyval/ipv2_karray.cc0000644001335200001440000001117707452522327020416 0ustar  cljanssusers//
// ipv2_karray.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

/* These routines manipulate keyword arrays.  A keyword
 * array differs from a data array in that its indices are indicated
 * by a keyword segment.  For example: array:0:1 = 6 is a keyword
 * array element.  The count is the upper bound plus 1. */

/* NOTE: If these routines are used to access keyword arrays, then
 * only the first place in the cwk in which a keyword array name is
 * found will be used. */

#include 
#include 
#include 
#include 
#include 

using namespace sc;

void
IPV2::ip_cwk_karray_add_v(int n,int*v)
{
  int i;
  char indices[110],index[10];

  if (n>10) {
    warn("ip_cwk_karray_add_v: too many indices");
    return;
    }
  indices[0] = '\0';
  for (i=0; i 999999999 || v[i] < 0) {
      warn("ip_cwk_karray_add_v: an index is too large or small");
      return;
      }
    sprintf(index,"%d",v[i]);
    strcpy(indices,index);
    if (i!=n-1) strcpy(indices,":");
    }
  cwk_add(indices);
  return;
  }

void
IPV2::ip_cwk_karray_add(int n,...)
{
  va_list args;
  int i;
  int *v;

  if (n==0) {
    ip_cwk_karray_add_v(n,NULL);
    return;
    }
  else {
    v = (int *) malloc(sizeof(int)*n);
    if (!v) {
      warn("ip_cwk_karray_add: problem with malloc");
      return;
      }
    va_start(args, n);
    for (i=0; idown;
  if (!r) return NULL;

  for (i=0; i 999999999 || v[i] < 0) {
      warn("ip_karray_descend_v: an index is too large or small");
      return NULL;
      }
    sprintf(index,"%d",v[i]);
    r = ip_descend_tree(r,index);
    if (r) r=r->down;
    }
  return r;
  }

ip_keyword_tree_t*
IPV2::ip_karray_descend(ip_keyword_tree_t*kt,int n,...)
{
  va_list args;
  int i;
  int *v;

  if (n==0) {
    return ip_karray_descend_v(kt,n,NULL);
    }
  else {
    v = (int *) malloc(sizeof(int)*n);
    if (!v) {
      warn("ip_karray_descend: problem with malloc");
      return NULL;
      }
    va_start(args, n);
    for (i=0; ikeyword,"%d",&index) != 1) return OutOfBounds;
    if (index<0) return OutOfBounds;
    if (index+1 > max) max = index + 1;
    } while ((I = I->across) != kt);

  *karray_count = max;
  return OK;
  }

/* This counts the number of elements in a keyword array. */
IPV2::Status
IPV2::count(const char *keyword,int *karray_count,int n,...)
{
  va_list args;
  int i;
  int *v;
  Status r;

  if (n==0) {
    return count_v(keyword,karray_count,n,NULL);
    }
  else {
    v = (int *) malloc(sizeof(int)*n);
    if (!v) return Malloc;
    va_start(args, n);
    for (i=0; i
#else
#include 
#endif
#include 
#ifdef BISON
#define YYDEBUG 0
#if YYDEBUG != 0
int yydebug =1;
#endif /* YYDEBUG != 0 */
#endif /* BISON */
#if defined(SABER)
#define xmalloc malloc
#endif
#if defined(SGI)
#include 
#endif
#include 
#define yyerror sc::IPV2::yerror
#define yyparse sc::IPV2::yparse
#define yylex sc::IPV2::ylex
#define yywrap sc::IPV2::ywrap


/* Enabling traces.  */
#ifndef YYDEBUG
# define YYDEBUG 0
#endif

/* Enabling verbose error messages.  */
#ifdef YYERROR_VERBOSE
# undef YYERROR_VERBOSE
# define YYERROR_VERBOSE 1
#else
# define YYERROR_VERBOSE 0
#endif

#if ! defined (YYSTYPE) && ! defined (YYSTYPE_IS_DECLARED)
#line 53 "ipv2_parse.yy"
typedef union YYSTYPE {
  char *str;
  sc::ip_string_list_t *sl;
  double dbl;
  } YYSTYPE;
/* Line 191 of yacc.c.  */
#line 129 "ipv2_parse.tmp.cc"
# define yystype YYSTYPE /* obsolescent; will be withdrawn */
# define YYSTYPE_IS_DECLARED 1
# define YYSTYPE_IS_TRIVIAL 1
#endif



/* Copy the second part of user declarations.  */


/* Line 214 of yacc.c.  */
#line 141 "ipv2_parse.tmp.cc"

#if ! defined (yyoverflow) || YYERROR_VERBOSE

/* The parser invokes alloca or malloc; define the necessary symbols.  */

# if YYSTACK_USE_ALLOCA
#  define YYSTACK_ALLOC alloca
# else
#  ifndef YYSTACK_USE_ALLOCA
#   if defined (alloca) || defined (_ALLOCA_H)
#    define YYSTACK_ALLOC alloca
#   else
#    ifdef __GNUC__
#     define YYSTACK_ALLOC __builtin_alloca
#    endif
#   endif
#  endif
# endif

# ifdef YYSTACK_ALLOC
   /* Pacify GCC's `empty if-body' warning. */
#  define YYSTACK_FREE(Ptr) do { /* empty */; } while (0)
# else
#  if defined (__STDC__) || defined (__cplusplus)
#   include  /* INFRINGES ON USER NAME SPACE */
#   define YYSIZE_T size_t
#  endif
#  define YYSTACK_ALLOC malloc
#  define YYSTACK_FREE free
# endif
#endif /* ! defined (yyoverflow) || YYERROR_VERBOSE */


#if (! defined (yyoverflow) \
     && (! defined (__cplusplus) \
	 || (YYSTYPE_IS_TRIVIAL)))

/* A type that is properly aligned for any stack member.  */
union yyalloc
{
  short yyss;
  YYSTYPE yyvs;
  };

/* The size of the maximum gap between one aligned stack and the next.  */
# define YYSTACK_GAP_MAXIMUM (sizeof (union yyalloc) - 1)

/* The size of an array large to enough to hold all stacks, each with
   N elements.  */
# define YYSTACK_BYTES(N) \
     ((N) * (sizeof (short) + sizeof (YYSTYPE))				\
      + YYSTACK_GAP_MAXIMUM)

/* Copy COUNT objects from FROM to TO.  The source and destination do
   not overlap.  */
# ifndef YYCOPY
#  if 1 < __GNUC__
#   define YYCOPY(To, From, Count) \
      __builtin_memcpy (To, From, (Count) * sizeof (*(From)))
#  else
#   define YYCOPY(To, From, Count)		\
      do					\
	{					\
	  register YYSIZE_T yyi;		\
	  for (yyi = 0; yyi < (Count); yyi++)	\
	    (To)[yyi] = (From)[yyi];		\
	}					\
      while (0)
#  endif
# endif

/* Relocate STACK from its old location to the new one.  The
   local variables YYSIZE and YYSTACKSIZE give the old and new number of
   elements in the stack, and YYPTR gives the new location of the
   stack.  Advance YYPTR to a properly aligned location for the next
   stack.  */
# define YYSTACK_RELOCATE(Stack)					\
    do									\
      {									\
	YYSIZE_T yynewbytes;						\
	YYCOPY (&yyptr->Stack, Stack, yysize);				\
	Stack = &yyptr->Stack;						\
	yynewbytes = yystacksize * sizeof (*Stack) + YYSTACK_GAP_MAXIMUM; \
	yyptr += yynewbytes / sizeof (*yyptr);				\
      }									\
    while (0)

#endif

#if defined (__STDC__) || defined (__cplusplus)
   typedef signed char yysigned_char;
#else
   typedef short yysigned_char;
#endif

/* YYFINAL -- State number of the termination state. */
#define YYFINAL  3
/* YYLAST -- Last index in YYTABLE.  */
#define YYLAST   136

/* YYNTOKENS -- Number of terminals. */
#define YYNTOKENS  22
/* YYNNTS -- Number of nonterminals. */
#define YYNNTS  30
/* YYNRULES -- Number of rules. */
#define YYNRULES  62
/* YYNRULES -- Number of states. */
#define YYNSTATES  102

/* YYTRANSLATE(YYLEX) -- Bison symbol number corresponding to YYLEX.  */
#define YYUNDEFTOK  2
#define YYMAXUTOK   266

#define YYTRANSLATE(YYX) 						\
  ((unsigned int) (YYX) <= YYMAXUTOK ? yytranslate[YYX] : YYUNDEFTOK)

/* YYTRANSLATE[YYLEX] -- Bison symbol number corresponding to YYLEX.  */
static const unsigned char yytranslate[] =
{
       0,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,    21,     2,     2,     2,
       2,     2,    17,    19,    16,    18,     2,    20,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,    12,     2,
      14,    13,    15,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     2,     2,     2,     2,
       2,     2,     2,     2,     2,     2,     1,     2,     3,     4,
       5,     6,     7,     8,     9,    10,    11
};

#if YYDEBUG
/* YYPRHS[YYN] -- Index of the first RHS symbol of rule number YYN in
   YYRHS.  */
static const unsigned char yyprhs[] =
{
       0,     0,     3,     5,     8,     9,    15,    19,    23,    27,
      28,    37,    43,    47,    51,    55,    58,    60,    64,    66,
      69,    70,    74,    75,    79,    80,    82,    86,    88,    90,
      92,    94,    97,   100,   104,   108,   110,   114,   120,   124,
     126,   128,   130,   132,   134,   138,   142,   146,   150,   154,
     156,   158,   161,   165,   168,   170,   174,   175,   179,   180,
     184,   186,   188
};

/* YYRHS -- A `-1'-separated list of the rules' RHS. */
static const yysigned_char yyrhs[] =
{
      23,     0,    -1,    24,    -1,    24,    25,    -1,    -1,    36,
      12,     3,    24,     6,    -1,    36,    12,    30,    -1,    36,
      12,    25,    -1,    36,    13,    41,    -1,    -1,     5,    27,
       8,    26,    13,     5,    29,     8,    -1,    37,    12,     3,
      24,     6,    -1,    37,    12,    30,    -1,    37,    12,    25,
      -1,    37,    13,    41,    -1,    27,    28,    -1,    28,    -1,
      28,    12,    51,    -1,    51,    -1,    29,    41,    -1,    -1,
      34,    31,    35,    -1,    -1,    31,    32,    33,    -1,    -1,
      30,    -1,     3,    24,     6,    -1,    25,    -1,     4,    -1,
       7,    -1,    51,    -1,    51,    38,    -1,    51,    39,    -1,
      51,    39,    38,    -1,    51,    38,    39,    -1,    38,    -1,
      14,    51,    15,    -1,    14,    14,    40,    15,    15,    -1,
      40,    16,    51,    -1,    51,    -1,    47,    -1,    51,    -1,
      45,    -1,    42,    -1,     3,    43,     6,    -1,    44,    17,
      44,    -1,    44,    18,    44,    -1,    44,    19,    44,    -1,
      44,    20,    44,    -1,    45,    -1,    51,    -1,    21,    46,
      -1,    46,    12,    51,    -1,    12,    51,    -1,    51,    -1,
      34,    48,    35,    -1,    -1,    48,    49,    41,    -1,    -1,
      50,     9,    11,    -1,    11,    -1,    10,    -1,    50,    -1
};

/* YYRLINE[YYN] -- source line where rule number YYN was defined.  */
static const unsigned char yyrline[] =
{
       0,    71,    71,    74,    75,    78,    80,    82,    84,    87,
      86,    91,    92,    93,    94,   108,   110,   115,   116,   119,
     120,   123,   126,   126,   127,   130,   131,   132,   135,   138,
     148,   149,   150,   151,   152,   155,   158,   161,   164,   165,
     168,   169,   171,   172,   175,   179,   180,   181,   182,   186,
     187,   190,   194,   195,   196,   199,   202,   202,   204,   207,
     214,   218,   219
};
#endif

#if YYDEBUG || YYERROR_VERBOSE
/* YYTNME[SYMBOL-NUM] -- String name of the symbol SYMBOL-NUM.
   First, the terminals, then, starting at YYNTOKENS, nonterminals. */
static const char *const yytname[] =
{
  "$end", "error", "$undefined", "T_KEYWORD_LEFT", "T_ARRAY_LEFT", 
  "T_TABLE_LEFT", "T_KEYWORD_RIGHT", "T_ARRAY_RIGHT", "T_TABLE_RIGHT", 
  "T_CONCAT", "T_STRING", "T_QUOTED_STRING", "':'", "'='", "'<'", "'>'", 
  "','", "'*'", "'-'", "'+'", "'/'", "'$'", "$accept", "input", 
  "group_defs", "group_def", "@1", "stringlist", "table_key", 
  "tablevalues", "karray_defs", "karray_elems", "@2", "karray_elem", 
  "array_left", "array_right", "keyword", "implicit_keyword", "polymorph", 
  "parentlist", "commalist", "value", "expression", "subexpression", 
  "expvalue", "var_sub", "var_key", "array", "values", "@3", 
  "quoted_string", "string", 0
};
#endif

# ifdef YYPRINT
/* YYTOKNUM[YYLEX-NUM] -- Internal token number corresponding to
   token YYLEX-NUM.  */
static const unsigned short yytoknum[] =
{
       0,   256,   257,   258,   259,   260,   261,   262,   263,   264,
     265,   266,    58,    61,    60,    62,    44,    42,    45,    43,
      47,    36
};
# endif

/* YYR1[YYN] -- Symbol number of symbol that rule YYN derives.  */
static const unsigned char yyr1[] =
{
       0,    22,    23,    24,    24,    25,    25,    25,    25,    26,
      25,    25,    25,    25,    25,    27,    27,    28,    28,    29,
      29,    30,    32,    31,    31,    33,    33,    33,    34,    35,
      36,    36,    36,    36,    36,    37,    38,    39,    40,    40,
      41,    41,    41,    41,    42,    43,    43,    43,    43,    44,
      44,    45,    46,    46,    46,    47,    49,    48,    48,    50,
      50,    51,    51
};

/* YYR2[YYN] -- Number of symbols composing right hand side of rule YYN.  */
static const unsigned char yyr2[] =
{
       0,     2,     1,     2,     0,     5,     3,     3,     3,     0,
       8,     5,     3,     3,     3,     2,     1,     3,     1,     2,
       0,     3,     0,     3,     0,     1,     3,     1,     1,     1,
       1,     2,     2,     3,     3,     1,     3,     5,     3,     1,
       1,     1,     1,     1,     3,     3,     3,     3,     3,     1,
       1,     2,     3,     2,     1,     3,     0,     3,     0,     3,
       1,     1,     1
};

/* YYDEFACT[STATE-NAME] -- Default rule to reduce with in state
   STATE-NUM when YYTABLE doesn't specify something else to do.  Zero
   means the default is an error.  */
static const unsigned char yydefact[] =
{
       4,     0,     2,     1,     0,    61,    60,     0,     3,     0,
       0,    35,    62,    30,     0,    16,    18,     0,     0,     0,
       0,     0,     0,     0,    31,    32,     9,    15,     0,    36,
       4,    28,     7,     6,    24,     0,     0,    58,     8,    43,
      42,    40,    41,     4,    13,    12,    14,    59,     0,     0,
      34,    33,     0,    17,     0,    22,     0,     0,    49,    50,
       0,    51,    54,    56,     0,     0,    39,     0,     5,    29,
       0,    21,    44,     0,     0,     0,     0,    53,     0,    55,
       0,    11,     0,     0,    20,     4,    27,    25,    23,    45,
      46,    47,    48,    52,    57,    37,    38,     0,     0,    10,
      19,    26
};

/* YYDEFGOTO[NTERM-NUM]. */
static const yysigned_char yydefgoto[] =
{
      -1,     1,     2,     8,    52,    14,    15,    97,    33,    55,
      70,    88,    37,    71,     9,    10,    11,    25,    65,    38,
      39,    56,    57,    58,    61,    41,    63,    80,    12,    13
};

/* YYPACT[STATE-NUM] -- Index in YYTABLE of the portion describing
   STATE-NUM.  */
#define YYPACT_NINF -24
static const yysigned_char yypact[] =
{
     -24,    12,   113,   -24,    80,   -24,   -24,    80,   -24,   119,
     121,   -24,     5,     2,   118,     6,   -24,     8,    32,    30,
      78,    30,    16,    43,    24,    31,   -24,     6,    80,   -24,
     -24,   -24,   -24,   -24,   -24,    38,   110,   -24,   -24,   -24,
     -24,   -24,   -24,   -24,   -24,   -24,   -24,   -24,    80,    33,
     -24,   -24,    17,   -24,    93,    45,    44,    47,   -24,   -24,
      80,    56,   -24,    45,   103,   120,   -24,    68,   -24,   -24,
      91,   -24,   -24,    38,    38,    38,    38,   -24,    80,   -24,
      30,   -24,    60,    80,   -24,   -24,   -24,   -24,   -24,   -24,
     -24,   -24,   -24,   -24,   -24,   -24,   -24,    18,   105,   -24,
     -24,   -24
};

/* YYPGOTO[NTERM-NUM].  */
static const yysigned_char yypgoto[] =
{
     -24,   -24,   -23,   -12,   -24,   -24,    64,   -24,   -15,   -24,
     -24,   -24,    -9,    34,   -24,   -24,     0,    76,   -24,   -20,
     -24,   -24,    11,   -17,   -24,   -24,   -24,   -24,   -24,    -4
};

/* YYTABLE[YYPACT[STATE-NUM]].  What to do in state STATE-NUM.  If
   positive, shift that token.  If negative, reduce the rule which
   number is the opposite.  If zero, do what YYDEFACT says.
   If YYTABLE_NINF, syntax error.  */
#define YYTABLE_NINF -1
static const unsigned char yytable[] =
{
      16,    46,    40,    17,    40,    45,    32,    54,    44,    34,
      16,    34,     3,    24,    22,    42,    23,    42,    28,    17,
      64,    35,    31,    29,    53,    51,    99,    47,     5,     6,
      67,    59,    62,    35,    31,    30,    31,     4,    49,    36,
       5,     6,     5,     6,    66,     7,     7,    48,     5,     6,
      72,    36,    69,     5,     6,    87,    77,    48,    86,    36,
      94,    34,    98,    40,    73,    74,    75,    76,    78,    59,
      59,    59,    59,    84,    93,    95,    42,   100,    27,    96,
      40,    43,    31,     4,    89,    90,    91,    92,     5,     6,
       5,     6,     7,    42,    85,    31,     4,    79,     4,    68,
      50,     5,     6,     5,     6,     7,     0,     7,     4,    81,
       4,   101,     0,     5,     6,     5,     6,     7,     4,     7,
       5,     6,    60,     5,     6,     0,    26,     7,     5,     6,
       0,    18,    19,    20,    21,    82,    83
};

static const yysigned_char yycheck[] =
{
       4,    21,    19,     7,    21,    20,    18,    30,    20,    18,
      14,    20,     0,    13,     9,    19,    14,    21,    12,    23,
      43,     3,     4,    15,    28,    25,     8,    11,    10,    11,
      13,    35,    36,     3,     4,     3,     4,     5,    14,    21,
      10,    11,    10,    11,    48,    14,    14,    14,    10,    11,
       6,    21,     7,    10,    11,    70,    60,    14,    70,    21,
      80,    70,    85,    80,    17,    18,    19,    20,    12,    73,
      74,    75,    76,     5,    78,    15,    80,    97,    14,    83,
      97,     3,     4,     5,    73,    74,    75,    76,    10,    11,
      10,    11,    14,    97,     3,     4,     5,    63,     5,     6,
      24,    10,    11,    10,    11,    14,    -1,    14,     5,     6,
       5,     6,    -1,    10,    11,    10,    11,    14,     5,    14,
      10,    11,    12,    10,    11,    -1,     8,    14,    10,    11,
      -1,    12,    13,    12,    13,    15,    16
};

/* YYSTOS[STATE-NUM] -- The (internal number of the) accessing
   symbol of state STATE-NUM.  */
static const unsigned char yystos[] =
{
       0,    23,    24,     0,     5,    10,    11,    14,    25,    36,
      37,    38,    50,    51,    27,    28,    51,    51,    12,    13,
      12,    13,     9,    14,    38,    39,     8,    28,    12,    15,
       3,     4,    25,    30,    34,     3,    21,    34,    41,    42,
      45,    47,    51,     3,    25,    30,    41,    11,    14,    14,
      39,    38,    26,    51,    24,    31,    43,    44,    45,    51,
      12,    46,    51,    48,    24,    40,    51,    13,     6,     7,
      32,    35,     6,    17,    18,    19,    20,    51,    12,    35,
      49,     6,    15,    16,     5,     3,    25,    30,    33,    44,
      44,    44,    44,    51,    41,    15,    51,    29,    24,     8,
      41,     6
};

#if ! defined (YYSIZE_T) && defined (__SIZE_TYPE__)
# define YYSIZE_T __SIZE_TYPE__
#endif
#if ! defined (YYSIZE_T) && defined (size_t)
# define YYSIZE_T size_t
#endif
#if ! defined (YYSIZE_T)
# if defined (__STDC__) || defined (__cplusplus)
#  include  /* INFRINGES ON USER NAME SPACE */
#  define YYSIZE_T size_t
# endif
#endif
#if ! defined (YYSIZE_T)
# define YYSIZE_T unsigned int
#endif

#define yyerrok		(yyerrstatus = 0)
#define yyclearin	(yychar = YYEMPTY)
#define YYEMPTY		(-2)
#define YYEOF		0

#define YYACCEPT	goto yyacceptlab
#define YYABORT		goto yyabortlab
#define YYERROR		goto yyerrlab1


/* Like YYERROR except do call yyerror.  This remains here temporarily
   to ease the transition to the new meaning of YYERROR, for GCC.
   Once GCC version 2 has supplanted version 1, this can go.  */

#define YYFAIL		goto yyerrlab

#define YYRECOVERING()  (!!yyerrstatus)

#define YYBACKUP(Token, Value)					\
do								\
  if (yychar == YYEMPTY && yylen == 1)				\
    {								\
      yychar = (Token);						\
      yylval = (Value);						\
      yytoken = YYTRANSLATE (yychar);				\
      YYPOPSTACK;						\
      goto yybackup;						\
    }								\
  else								\
    { 								\
      yyerror ("syntax error: cannot back up");\
      YYERROR;							\
    }								\
while (0)

#define YYTERROR	1
#define YYERRCODE	256

/* YYLLOC_DEFAULT -- Compute the default location (before the actions
   are run).  */

#ifndef YYLLOC_DEFAULT
# define YYLLOC_DEFAULT(Current, Rhs, N)         \
  Current.first_line   = Rhs[1].first_line;      \
  Current.first_column = Rhs[1].first_column;    \
  Current.last_line    = Rhs[N].last_line;       \
  Current.last_column  = Rhs[N].last_column;
#endif

/* YYLEX -- calling `yylex' with the right arguments.  */

#ifdef YYLEX_PARAM
# define YYLEX yylex (YYLEX_PARAM)
#else
# define YYLEX yylex ()
#endif

/* Enable debugging if requested.  */
#if YYDEBUG

# ifndef YYFPRINTF
#  include  /* INFRINGES ON USER NAME SPACE */
#  define YYFPRINTF fprintf
# endif

# define YYDPRINTF(Args)			\
do {						\
  if (yydebug)					\
    YYFPRINTF Args;				\
} while (0)

# define YYDSYMPRINT(Args)			\
do {						\
  if (yydebug)					\
    yysymprint Args;				\
} while (0)

# define YYDSYMPRINTF(Title, Token, Value, Location)		\
do {								\
  if (yydebug)							\
    {								\
      YYFPRINTF (stderr, "%s ", Title);				\
      yysymprint (stderr, 					\
                  Token, Value);	\
      YYFPRINTF (stderr, "\n");					\
    }								\
} while (0)

/*------------------------------------------------------------------.
| yy_stack_print -- Print the state stack from its BOTTOM up to its |
| TOP (cinluded).                                                   |
`------------------------------------------------------------------*/

#if defined (__STDC__) || defined (__cplusplus)
static void
yy_stack_print (short *bottom, short *top)
#else
static void
yy_stack_print (bottom, top)
    short *bottom;
    short *top;
#endif
{
  YYFPRINTF (stderr, "Stack now");
  for (/* Nothing. */; bottom <= top; ++bottom)
    YYFPRINTF (stderr, " %d", *bottom);
  YYFPRINTF (stderr, "\n");
}

# define YY_STACK_PRINT(Bottom, Top)				\
do {								\
  if (yydebug)							\
    yy_stack_print ((Bottom), (Top));				\
} while (0)


/*------------------------------------------------.
| Report that the YYRULE is going to be reduced.  |
`------------------------------------------------*/

#if defined (__STDC__) || defined (__cplusplus)
static void
yy_reduce_print (int yyrule)
#else
static void
yy_reduce_print (yyrule)
    int yyrule;
#endif
{
  int yyi;
  unsigned int yylineno = yyrline[yyrule];
  YYFPRINTF (stderr, "Reducing stack by rule %d (line %u), ",
             yyrule - 1, yylineno);
  /* Print the symbols being reduced, and their result.  */
  for (yyi = yyprhs[yyrule]; 0 <= yyrhs[yyi]; yyi++)
    YYFPRINTF (stderr, "%s ", yytname [yyrhs[yyi]]);
  YYFPRINTF (stderr, "-> %s\n", yytname [yyr1[yyrule]]);
}

# define YY_REDUCE_PRINT(Rule)		\
do {					\
  if (yydebug)				\
    yy_reduce_print (Rule);		\
} while (0)

/* Nonzero means print parse trace.  It is left uninitialized so that
   multiple parsers can coexist.  */
int yydebug;
#else /* !YYDEBUG */
# define YYDPRINTF(Args)
# define YYDSYMPRINT(Args)
# define YYDSYMPRINTF(Title, Token, Value, Location)
# define YY_STACK_PRINT(Bottom, Top)
# define YY_REDUCE_PRINT(Rule)
#endif /* !YYDEBUG */


/* YYINITDEPTH -- initial size of the parser's stacks.  */
#ifndef	YYINITDEPTH
# define YYINITDEPTH 200
#endif

/* YYMAXDEPTH -- maximum size the stacks can grow to (effective only
   if the built-in stack extension method is used).

   Do not make this value too large; the results are undefined if
   SIZE_MAX < YYSTACK_BYTES (YYMAXDEPTH)
   evaluated with infinite-precision integer arithmetic.  */

#if YYMAXDEPTH == 0
# undef YYMAXDEPTH
#endif

#ifndef YYMAXDEPTH
# define YYMAXDEPTH 10000
#endif



#if YYERROR_VERBOSE

# ifndef yystrlen
#  if defined (__GLIBC__) && defined (_STRING_H)
#   define yystrlen strlen
#  else
/* Return the length of YYSTR.  */
static YYSIZE_T
#   if defined (__STDC__) || defined (__cplusplus)
yystrlen (const char *yystr)
#   else
yystrlen (yystr)
     const char *yystr;
#   endif
{
  register const char *yys = yystr;

  while (*yys++ != '\0')
    continue;

  return yys - yystr - 1;
}
#  endif
# endif

# ifndef yystpcpy
#  if defined (__GLIBC__) && defined (_STRING_H) && defined (_GNU_SOURCE)
#   define yystpcpy stpcpy
#  else
/* Copy YYSRC to YYDEST, returning the address of the terminating '\0' in
   YYDEST.  */
static char *
#   if defined (__STDC__) || defined (__cplusplus)
yystpcpy (char *yydest, const char *yysrc)
#   else
yystpcpy (yydest, yysrc)
     char *yydest;
     const char *yysrc;
#   endif
{
  register char *yyd = yydest;
  register const char *yys = yysrc;

  while ((*yyd++ = *yys++) != '\0')
    continue;

  return yyd - 1;
}
#  endif
# endif

#endif /* !YYERROR_VERBOSE */



#if YYDEBUG
/*--------------------------------.
| Print this symbol on YYOUTPUT.  |
`--------------------------------*/

#if defined (__STDC__) || defined (__cplusplus)
static void
yysymprint (FILE *yyoutput, int yytype, YYSTYPE *yyvaluep)
#else
static void
yysymprint (yyoutput, yytype, yyvaluep)
    FILE *yyoutput;
    int yytype;
    YYSTYPE *yyvaluep;
#endif
{
  /* Pacify ``unused variable'' warnings.  */
  (void) yyvaluep;

  if (yytype < YYNTOKENS)
    {
      YYFPRINTF (yyoutput, "token %s (", yytname[yytype]);
# ifdef YYPRINT
      YYPRINT (yyoutput, yytoknum[yytype], *yyvaluep);
# endif
    }
  else
    YYFPRINTF (yyoutput, "nterm %s (", yytname[yytype]);

  switch (yytype)
    {
      default:
        break;
    }
  YYFPRINTF (yyoutput, ")");
}

#endif /* ! YYDEBUG */
/*-----------------------------------------------.
| Release the memory associated to this symbol.  |
`-----------------------------------------------*/

#if defined (__STDC__) || defined (__cplusplus)
static void
yydestruct (int yytype, YYSTYPE *yyvaluep)
#else
static void
yydestruct (yytype, yyvaluep)
    int yytype;
    YYSTYPE *yyvaluep;
#endif
{
  /* Pacify ``unused variable'' warnings.  */
  (void) yyvaluep;

  switch (yytype)
    {

      default:
        break;
    }
}


/* Prevent warnings from -Wmissing-prototypes.  */

#ifdef YYPARSE_PARAM
# if defined (__STDC__) || defined (__cplusplus)

# else

# endif
#else /* ! YYPARSE_PARAM */
#if defined (__STDC__) || defined (__cplusplus)

#else

#endif
#endif /* ! YYPARSE_PARAM */



/* The lookahead symbol.  */
int yychar;

/* The semantic value of the lookahead symbol.  */
YYSTYPE yylval;

/* Number of syntax errors so far.  */
int yynerrs;



/*----------.
| yyparse.  |
`----------*/

#ifdef YYPARSE_PARAM
# if defined (__STDC__) || defined (__cplusplus)
int yyparse (void *YYPARSE_PARAM)
# else
int yyparse (YYPARSE_PARAM)
  void *YYPARSE_PARAM;
# endif
#else /* ! YYPARSE_PARAM */
#if defined (__STDC__) || defined (__cplusplus)
int
yyparse (void)
#else
int
yyparse ()

#endif
#endif
{
  
  register int yystate;
  register int yyn;
  int yyresult;
  /* Number of tokens to shift before error messages enabled.  */
  int yyerrstatus;
  /* Lookahead token as an internal (translated) token number.  */
  int yytoken = 0;

  /* Three stacks and their tools:
     `yyss': related to states,
     `yyvs': related to semantic values,
     `yyls': related to locations.

     Refer to the stacks thru separate pointers, to allow yyoverflow
     to reallocate them elsewhere.  */

  /* The state stack.  */
  short	yyssa[YYINITDEPTH];
  short *yyss = yyssa;
  register short *yyssp;

  /* The semantic value stack.  */
  YYSTYPE yyvsa[YYINITDEPTH];
  YYSTYPE *yyvs = yyvsa;
  register YYSTYPE *yyvsp;



#define YYPOPSTACK   (yyvsp--, yyssp--)

  YYSIZE_T yystacksize = YYINITDEPTH;

  /* The variables used to return semantic value and location from the
     action routines.  */
  YYSTYPE yyval;


  /* When reducing, the number of symbols on the RHS of the reduced
     rule.  */
  int yylen;

  YYDPRINTF ((stderr, "Starting parse\n"));

  yystate = 0;
  yyerrstatus = 0;
  yynerrs = 0;
  yychar = YYEMPTY;		/* Cause a token to be read.  */

  /* Initialize stack pointers.
     Waste one element of value and location stack
     so that they stay on the same level as the state stack.
     The wasted elements are never initialized.  */

  yyssp = yyss;
  yyvsp = yyvs;

  goto yysetstate;

/*------------------------------------------------------------.
| yynewstate -- Push a new state, which is found in yystate.  |
`------------------------------------------------------------*/
 yynewstate:
  /* In all cases, when you get here, the value and location stacks
     have just been pushed. so pushing a state here evens the stacks.
     */
  yyssp++;

 yysetstate:
  *yyssp = yystate;

  if (yyss + yystacksize - 1 <= yyssp)
    {
      /* Get the current used size of the three stacks, in elements.  */
      YYSIZE_T yysize = yyssp - yyss + 1;

#ifdef yyoverflow
      {
	/* Give user a chance to reallocate the stack. Use copies of
	   these so that the &'s don't force the real ones into
	   memory.  */
	YYSTYPE *yyvs1 = yyvs;
	short *yyss1 = yyss;


	/* Each stack pointer address is followed by the size of the
	   data in use in that stack, in bytes.  This used to be a
	   conditional around just the two extra args, but that might
	   be undefined if yyoverflow is a macro.  */
	yyoverflow ("parser stack overflow",
		    &yyss1, yysize * sizeof (*yyssp),
		    &yyvs1, yysize * sizeof (*yyvsp),

		    &yystacksize);

	yyss = yyss1;
	yyvs = yyvs1;
      }
#else /* no yyoverflow */
# ifndef YYSTACK_RELOCATE
      goto yyoverflowlab;
# else
      /* Extend the stack our own way.  */
      if (YYMAXDEPTH <= yystacksize)
	goto yyoverflowlab;
      yystacksize *= 2;
      if (YYMAXDEPTH < yystacksize)
	yystacksize = YYMAXDEPTH;

      {
	short *yyss1 = yyss;
	union yyalloc *yyptr =
	  (union yyalloc *) YYSTACK_ALLOC (YYSTACK_BYTES (yystacksize));
	if (! yyptr)
	  goto yyoverflowlab;
	YYSTACK_RELOCATE (yyss);
	YYSTACK_RELOCATE (yyvs);

#  undef YYSTACK_RELOCATE
	if (yyss1 != yyssa)
	  YYSTACK_FREE (yyss1);
      }
# endif
#endif /* no yyoverflow */

      yyssp = yyss + yysize - 1;
      yyvsp = yyvs + yysize - 1;


      YYDPRINTF ((stderr, "Stack size increased to %lu\n",
		  (unsigned long int) yystacksize));

      if (yyss + yystacksize - 1 <= yyssp)
	YYABORT;
    }

  YYDPRINTF ((stderr, "Entering state %d\n", yystate));

  goto yybackup;

/*-----------.
| yybackup.  |
`-----------*/
yybackup:

/* Do appropriate processing given the current state.  */
/* Read a lookahead token if we need one and don't already have one.  */
/* yyresume: */

  /* First try to decide what to do without reference to lookahead token.  */

  yyn = yypact[yystate];
  if (yyn == YYPACT_NINF)
    goto yydefault;

  /* Not known => get a lookahead token if don't already have one.  */

  /* YYCHAR is either YYEMPTY or YYEOF or a valid lookahead symbol.  */
  if (yychar == YYEMPTY)
    {
      YYDPRINTF ((stderr, "Reading a token: "));
      yychar = YYLEX;
    }

  if (yychar <= YYEOF)
    {
      yychar = yytoken = YYEOF;
      YYDPRINTF ((stderr, "Now at end of input.\n"));
    }
  else
    {
      yytoken = YYTRANSLATE (yychar);
      YYDSYMPRINTF ("Next token is", yytoken, &yylval, &yylloc);
    }

  /* If the proper action on seeing token YYTOKEN is to reduce or to
     detect an error, take that action.  */
  yyn += yytoken;
  if (yyn < 0 || YYLAST < yyn || yycheck[yyn] != yytoken)
    goto yydefault;
  yyn = yytable[yyn];
  if (yyn <= 0)
    {
      if (yyn == 0 || yyn == YYTABLE_NINF)
	goto yyerrlab;
      yyn = -yyn;
      goto yyreduce;
    }

  if (yyn == YYFINAL)
    YYACCEPT;

  /* Shift the lookahead token.  */
  YYDPRINTF ((stderr, "Shifting token %s, ", yytname[yytoken]));

  /* Discard the token being shifted unless it is eof.  */
  if (yychar != YYEOF)
    yychar = YYEMPTY;

  *++yyvsp = yylval;


  /* Count tokens shifted since error; after three, turn off error
     status.  */
  if (yyerrstatus)
    yyerrstatus--;

  yystate = yyn;
  goto yynewstate;


/*-----------------------------------------------------------.
| yydefault -- do the default action for the current state.  |
`-----------------------------------------------------------*/
yydefault:
  yyn = yydefact[yystate];
  if (yyn == 0)
    goto yyerrlab;
  goto yyreduce;


/*-----------------------------.
| yyreduce -- Do a reduction.  |
`-----------------------------*/
yyreduce:
  /* yyn is the number of a rule to reduce with.  */
  yylen = yyr2[yyn];

  /* If YYLEN is nonzero, implement the default value of the action:
     `$$ = $1'.

     Otherwise, the following line sets YYVAL to garbage.
     This behavior is undocumented and Bison
     users should not rely upon it.  Assigning to YYVAL
     unconditionally makes the parser a bit smaller, and it avoids a
     GCC warning that YYVAL may be used uninitialized.  */
  yyval = yyvsp[1-yylen];


  YY_REDUCE_PRINT (yyn);
  switch (yyn)
    {
        case 5:
#line 79 "ipv2_parse.yy"
    { ip_pop_keyword(); ;}
    break;

  case 6:
#line 81 "ipv2_parse.yy"
    { ip_pop_keyword(); ;}
    break;

  case 7:
#line 83 "ipv2_parse.yy"
    { ip_pop_keyword(); ;}
    break;

  case 8:
#line 85 "ipv2_parse.yy"
    { ip_pop_keyword(); ;}
    break;

  case 9:
#line 87 "ipv2_parse.yy"
    { ip_begin_table(yyvsp[-1].sl); ;}
    break;

  case 10:
#line 90 "ipv2_parse.yy"
    { ip_done_table(); ;}
    break;

  case 15:
#line 109 "ipv2_parse.yy"
    { yyval.sl = ip_add_string_list(yyvsp[-1].sl,yyvsp[0].str); ;}
    break;

  case 16:
#line 111 "ipv2_parse.yy"
    { yyval.sl = ip_string_to_string_list(yyvsp[0].str); ;}
    break;

  case 17:
#line 115 "ipv2_parse.yy"
    { yyval.str = ip_append_keystrings(yyvsp[-2].str,yyvsp[0].str); ;}
    break;

  case 18:
#line 116 "ipv2_parse.yy"
    { yyval.str = yyvsp[0].str; ;}
    break;

  case 22:
#line 126 "ipv2_parse.yy"
    { ip_incr_karray(); ;}
    break;

  case 24:
#line 127 "ipv2_parse.yy"
    { ip_init_karray(); ;}
    break;

  case 28:
#line 135 "ipv2_parse.yy"
    { ip_start_karray(); ;}
    break;

  case 29:
#line 138 "ipv2_parse.yy"
    { ip_pop_karray(); ;}
    break;

  case 30:
#line 148 "ipv2_parse.yy"
    { ip_push_keyword(yyvsp[0].str); ;}
    break;

  case 31:
#line 149 "ipv2_parse.yy"
    { ip_push_keyclass(yyvsp[-1].str,yyvsp[0].str,0); ;}
    break;

  case 32:
#line 150 "ipv2_parse.yy"
    { ip_push_keyclass(yyvsp[-1].str,0,yyvsp[0].sl); ;}
    break;

  case 33:
#line 151 "ipv2_parse.yy"
    { ip_push_keyclass(yyvsp[-2].str,yyvsp[0].str,yyvsp[-1].sl); ;}
    break;

  case 34:
#line 152 "ipv2_parse.yy"
    { ip_push_keyclass(yyvsp[-2].str,yyvsp[-1].str,yyvsp[0].sl); ;}
    break;

  case 35:
#line 155 "ipv2_parse.yy"
    { ip_push_keyclass(0,yyvsp[0].str,0); ;}
    break;

  case 36:
#line 158 "ipv2_parse.yy"
    { yyval.str = yyvsp[-1].str; ;}
    break;

  case 37:
#line 161 "ipv2_parse.yy"
    { yyval.sl = yyvsp[-2].sl; ;}
    break;

  case 38:
#line 164 "ipv2_parse.yy"
    { yyval.sl = ip_add_string_list(yyvsp[-2].sl,yyvsp[0].str); ;}
    break;

  case 39:
#line 165 "ipv2_parse.yy"
    { yyval.sl = ip_string_to_string_list(yyvsp[0].str); ;}
    break;

  case 41:
#line 170 "ipv2_parse.yy"
    { ip_assign_value(yyvsp[0].str); ;}
    break;

  case 42:
#line 171 "ipv2_parse.yy"
    { ip_assign_variable(yyvsp[0].str); ;}
    break;

  case 43:
#line 172 "ipv2_parse.yy"
    { ip_assign_value(yyvsp[0].str); ;}
    break;

  case 44:
#line 176 "ipv2_parse.yy"
    { yyval.str = ip_double_to_string(yyvsp[-1].dbl); ;}
    break;

  case 45:
#line 179 "ipv2_parse.yy"
    { yyval.dbl = yyvsp[-2].dbl * yyvsp[0].dbl; ;}
    break;

  case 46:
#line 180 "ipv2_parse.yy"
    { yyval.dbl = yyvsp[-2].dbl - yyvsp[0].dbl; ;}
    break;

  case 47:
#line 181 "ipv2_parse.yy"
    { yyval.dbl = yyvsp[-2].dbl + yyvsp[0].dbl; ;}
    break;

  case 48:
#line 182 "ipv2_parse.yy"
    { yyval.dbl = yyvsp[-2].dbl / yyvsp[0].dbl; ;}
    break;

  case 49:
#line 186 "ipv2_parse.yy"
    { yyval.dbl = ip_get_variable_double(yyvsp[0].str); ;}
    break;

  case 50:
#line 187 "ipv2_parse.yy"
    { yyval.dbl = atof(yyvsp[0].str); free(yyvsp[0].str); ;}
    break;

  case 51:
#line 190 "ipv2_parse.yy"
    { yyval.str = yyvsp[0].str; ;}
    break;

  case 52:
#line 194 "ipv2_parse.yy"
    { yyval.str = ip_append_keystrings(yyvsp[-2].str,yyvsp[0].str); ;}
    break;

  case 53:
#line 195 "ipv2_parse.yy"
    { yyval.str = ip_append_keystrings(NULL,yyvsp[0].str); ;}
    break;

  case 54:
#line 196 "ipv2_parse.yy"
    { yyval.str = yyvsp[0].str; ;}
    break;

  case 56:
#line 202 "ipv2_parse.yy"
    { ip_incr_karray(); ;}
    break;

  case 58:
#line 204 "ipv2_parse.yy"
    { ip_init_karray(); ;}
    break;

  case 59:
#line 208 "ipv2_parse.yy"
    { yyval.str = (char*) malloc(strlen(yyvsp[-2].str)+strlen(yyvsp[0].str)+1);
                                  strcpy(yyval.str, yyvsp[-2].str);
                                  strcat(yyval.str, yyvsp[0].str);
                                  free(yyvsp[-2].str);
                                  free(yyvsp[0].str);
                                ;}
    break;

  case 60:
#line 215 "ipv2_parse.yy"
    { yyval.str = yyvsp[0].str; ;}
    break;

  case 61:
#line 218 "ipv2_parse.yy"
    { yyval.str = yyvsp[0].str; ;}
    break;

  case 62:
#line 219 "ipv2_parse.yy"
    { yyval.str = yyvsp[0].str; ;}
    break;


    }

/* Line 999 of yacc.c.  */
#line 1340 "ipv2_parse.tmp.cc"

  yyvsp -= yylen;
  yyssp -= yylen;


  YY_STACK_PRINT (yyss, yyssp);

  *++yyvsp = yyval;


  /* Now `shift' the result of the reduction.  Determine what state
     that goes to, based on the state we popped back to and the rule
     number reduced by.  */

  yyn = yyr1[yyn];

  yystate = yypgoto[yyn - YYNTOKENS] + *yyssp;
  if (0 <= yystate && yystate <= YYLAST && yycheck[yystate] == *yyssp)
    yystate = yytable[yystate];
  else
    yystate = yydefgoto[yyn - YYNTOKENS];

  goto yynewstate;


/*------------------------------------.
| yyerrlab -- here on detecting error |
`------------------------------------*/
yyerrlab:
  /* If not already recovering from an error, report this error.  */
  if (!yyerrstatus)
    {
      ++yynerrs;
#if YYERROR_VERBOSE
      yyn = yypact[yystate];

      if (YYPACT_NINF < yyn && yyn < YYLAST)
	{
	  YYSIZE_T yysize = 0;
	  int yytype = YYTRANSLATE (yychar);
	  char *yymsg;
	  int yyx, yycount;

	  yycount = 0;
	  /* Start YYX at -YYN if negative to avoid negative indexes in
	     YYCHECK.  */
	  for (yyx = yyn < 0 ? -yyn : 0;
	       yyx < (int) (sizeof (yytname) / sizeof (char *)); yyx++)
	    if (yycheck[yyx + yyn] == yyx && yyx != YYTERROR)
	      yysize += yystrlen (yytname[yyx]) + 15, yycount++;
	  yysize += yystrlen ("syntax error, unexpected ") + 1;
	  yysize += yystrlen (yytname[yytype]);
	  yymsg = (char *) YYSTACK_ALLOC (yysize);
	  if (yymsg != 0)
	    {
	      char *yyp = yystpcpy (yymsg, "syntax error, unexpected ");
	      yyp = yystpcpy (yyp, yytname[yytype]);

	      if (yycount < 5)
		{
		  yycount = 0;
		  for (yyx = yyn < 0 ? -yyn : 0;
		       yyx < (int) (sizeof (yytname) / sizeof (char *));
		       yyx++)
		    if (yycheck[yyx + yyn] == yyx && yyx != YYTERROR)
		      {
			const char *yyq = ! yycount ? ", expecting " : " or ";
			yyp = yystpcpy (yyp, yyq);
			yyp = yystpcpy (yyp, yytname[yyx]);
			yycount++;
		      }
		}
	      yyerror (yymsg);
	      YYSTACK_FREE (yymsg);
	    }
	  else
	    yyerror ("syntax error; also virtual memory exhausted");
	}
      else
#endif /* YYERROR_VERBOSE */
	yyerror ("syntax error");
    }



  if (yyerrstatus == 3)
    {
      /* If just tried and failed to reuse lookahead token after an
	 error, discard it.  */

      /* Return failure if at end of input.  */
      if (yychar == YYEOF)
        {
	  /* Pop the error token.  */
          YYPOPSTACK;
	  /* Pop the rest of the stack.  */
	  while (yyss < yyssp)
	    {
	      YYDSYMPRINTF ("Error: popping", yystos[*yyssp], yyvsp, yylsp);
	      yydestruct (yystos[*yyssp], yyvsp);
	      YYPOPSTACK;
	    }
	  YYABORT;
        }

      YYDSYMPRINTF ("Error: discarding", yytoken, &yylval, &yylloc);
      yydestruct (yytoken, &yylval);
      yychar = YYEMPTY;

    }

  /* Else will try to reuse lookahead token after shifting the error
     token.  */
  goto yyerrlab1;


/*----------------------------------------------------.
| yyerrlab1 -- error raised explicitly by an action.  |
`----------------------------------------------------*/
yyerrlab1:
  yyerrstatus = 3;	/* Each real token shifted decrements this.  */

  for (;;)
    {
      yyn = yypact[yystate];
      if (yyn != YYPACT_NINF)
	{
	  yyn += YYTERROR;
	  if (0 <= yyn && yyn <= YYLAST && yycheck[yyn] == YYTERROR)
	    {
	      yyn = yytable[yyn];
	      if (0 < yyn)
		break;
	    }
	}

      /* Pop the current state because it cannot handle the error token.  */
      if (yyssp == yyss)
	YYABORT;

      YYDSYMPRINTF ("Error: popping", yystos[*yyssp], yyvsp, yylsp);
      yydestruct (yystos[yystate], yyvsp);
      yyvsp--;
      yystate = *--yyssp;

      YY_STACK_PRINT (yyss, yyssp);
    }

  if (yyn == YYFINAL)
    YYACCEPT;

  YYDPRINTF ((stderr, "Shifting error token, "));

  *++yyvsp = yylval;


  yystate = yyn;
  goto yynewstate;


/*-------------------------------------.
| yyacceptlab -- YYACCEPT comes here.  |
`-------------------------------------*/
yyacceptlab:
  yyresult = 0;
  goto yyreturn;

/*-----------------------------------.
| yyabortlab -- YYABORT comes here.  |
`-----------------------------------*/
yyabortlab:
  yyresult = 1;
  goto yyreturn;

#ifndef yyoverflow
/*----------------------------------------------.
| yyoverflowlab -- parser overflow comes here.  |
`----------------------------------------------*/
yyoverflowlab:
  yyerror ("parser stack overflow");
  yyresult = 2;
  /* Fall through.  */
#endif

yyreturn:
#ifndef yyoverflow
  if (yyss != yyssa)
    YYSTACK_FREE (yyss);
#endif
  return yyresult;
}


#line 222 "ipv2_parse.yy"


mpqc-2.3.1/src/lib/util/keyval/ipv2_parse.h0000644001335200001440000000417410410320760020061 0ustar  cljanssusers/* A Bison parser, made by GNU Bison 1.875.  */

/* Skeleton parser for Yacc-like parsing with Bison,
   Copyright (C) 1984, 1989, 1990, 2000, 2001, 2002 Free Software Foundation, Inc.

   This program is free software; you can redistribute it and/or modify
   it under the terms of the GNU General Public License as published by
   the Free Software Foundation; either version 2, or (at your option)
   any later version.

   This program is distributed in the hope that it will be useful,
   but WITHOUT ANY WARRANTY; without even the implied warranty of
   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
   GNU General Public License for more details.

   You should have received a copy of the GNU General Public License
   along with this program; if not, write to the Free Software
   Foundation, Inc., 59 Temple Place - Suite 330,
   Boston, MA 02111-1307, USA.  */

/* As a special exception, when this file is copied by Bison into a
   Bison output file, you may use that output file without restriction.
   This special exception was added by the Free Software Foundation
   in version 1.24 of Bison.  */

/* Tokens.  */
#ifndef YYTOKENTYPE
# define YYTOKENTYPE
   /* Put the tokens into the symbol table, so that GDB and other debuggers
      know about them.  */
   enum yytokentype {
     T_KEYWORD_LEFT = 258,
     T_ARRAY_LEFT = 259,
     T_TABLE_LEFT = 260,
     T_KEYWORD_RIGHT = 261,
     T_ARRAY_RIGHT = 262,
     T_TABLE_RIGHT = 263,
     T_CONCAT = 264,
     T_STRING = 265,
     T_QUOTED_STRING = 266
   };
#endif
#define T_KEYWORD_LEFT 258
#define T_ARRAY_LEFT 259
#define T_TABLE_LEFT 260
#define T_KEYWORD_RIGHT 261
#define T_ARRAY_RIGHT 262
#define T_TABLE_RIGHT 263
#define T_CONCAT 264
#define T_STRING 265
#define T_QUOTED_STRING 266




#if ! defined (YYSTYPE) && ! defined (YYSTYPE_IS_DECLARED)
#line 53 "ipv2_parse.yy"
typedef union YYSTYPE {
  char *str;
  sc::ip_string_list_t *sl;
  double dbl;
  } YYSTYPE;
/* Line 1240 of yacc.c.  */
#line 64 "ipv2_parse.tmp.hh"
# define yystype YYSTYPE /* obsolescent; will be withdrawn */
# define YYSTYPE_IS_DECLARED 1
# define YYSTYPE_IS_TRIVIAL 1
#endif

extern YYSTYPE yylval;



mpqc-2.3.1/src/lib/util/keyval/ipv2_parse.yy0000644001335200001440000001615207452522327020311 0ustar  cljanssusers/*
 * ipv2_parse.yy
 *
 * Copyright (C) 1996 Limit Point Systems, Inc.
 *
 * Author: Curtis Janssen 
 * Maintainer: LPS
 *
 * This file is part of the SC Toolkit.
 *
 * The SC Toolkit is free software; you can redistribute it and/or modify
 * it under the terms of the GNU Library General Public License as published by
 * the Free Software Foundation; either version 2, or (at your option)
 * any later version.
 *
 * The SC Toolkit is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU Library General Public License for more details.
 *
 * You should have received a copy of the GNU Library General Public License
 * along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
 * the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
 *
 * The U.S. Government is granted a limited license as per AL 91-7.
 */
%{
#ifdef DEC
#include 
#else
#include 
#endif
#include 
#ifdef BISON
#define YYDEBUG 0
#if YYDEBUG != 0
int yydebug =1;
#endif /* YYDEBUG != 0 */
#endif /* BISON */
#if defined(SABER)
#define xmalloc malloc
#endif
#if defined(SGI)
#include 
#endif
#include 
#define yyerror sc::IPV2::yerror
#define yyparse sc::IPV2::yparse
#define yylex sc::IPV2::ylex
#define yywrap sc::IPV2::ywrap
%}

%union {
  char *str;
  sc::ip_string_list_t *sl;
  double dbl;
  }

%token T_KEYWORD_LEFT T_ARRAY_LEFT T_TABLE_LEFT
%token T_KEYWORD_RIGHT T_ARRAY_RIGHT T_TABLE_RIGHT
%token T_CONCAT
%token  T_STRING T_QUOTED_STRING
%type  string quoted_string var_key var_sub table_key polymorph
%type  stringlist parentlist commalist
%type  expression
%type  subexpression expvalue

%start input
%%

input:          group_defs
            ;

group_defs:     group_defs group_def
            |
            ;

group_def:      keyword ':' T_KEYWORD_LEFT group_defs T_KEYWORD_RIGHT
                                                { ip_pop_keyword(); }
            |   keyword ':' karray_defs
                                                { ip_pop_keyword(); }
            |   keyword ':' group_def
                                                { ip_pop_keyword(); }
            |   keyword '=' value
                                                { ip_pop_keyword(); }
            |   T_TABLE_LEFT stringlist T_TABLE_RIGHT
                                                { ip_begin_table($2); }
                 '='
                T_TABLE_LEFT tablevalues T_TABLE_RIGHT
                                                { ip_done_table(); }
            |   implicit_keyword ':' T_KEYWORD_LEFT group_defs T_KEYWORD_RIGHT
            |   implicit_keyword ':' karray_defs
            |   implicit_keyword ':' group_def
            |   implicit_keyword '=' value
            ;
/* old table construction stuff
            |   T_TABLE_LEFT stringlist T_TABLE_RIGHT
                 '='
                T_TABLE_LEFT stringlist T_TABLE_RIGHT
                                                { ip_construct_table($2,$6); }
            ;
 */

/* One or more strings in a stringlist.
 * This is needed to distinguish array construction from table contruction
 * (with no columns-which is silly anyway).  If we allow zero or more,
 * then YACC complains about the reduce/reduce conflict. */
stringlist:     stringlist table_key
                            { $$ = ip_add_string_list($1,$2); }
            |   table_key
                            { $$ = ip_string_to_string_list($1); }
            ;


table_key:      table_key ':' string    { $$ = ip_append_keystrings($1,$3); }
            |   string                  { $$ = $1; }
            ;

tablevalues:    tablevalues value
            |
            ;

karray_defs:    array_left karray_elems array_right
            ;

karray_elems:   karray_elems { ip_incr_karray(); } karray_elem
            |                                   { ip_init_karray(); }
            ;

karray_elem:    karray_defs
            |   T_KEYWORD_LEFT group_defs T_KEYWORD_RIGHT
            |   group_def
            ;

array_left:     T_ARRAY_LEFT                    { ip_start_karray(); }
            ;

array_right:    T_ARRAY_RIGHT                   { ip_pop_karray(); }
            ;

/*
keyword:        T_STRING
                                                { ip_push_keyword($1); }
            |   T_STRING '<' T_STRING '>'       { ip_push_keyclass($1,$3); }
            ;
*/

keyword:        string                        { ip_push_keyword($1); }
            |   string polymorph              { ip_push_keyclass($1,$2,0); }
            |   string parentlist             { ip_push_keyclass($1,0,$2); }
            |   string parentlist polymorph   { ip_push_keyclass($1,$3,$2); }
            |   string polymorph parentlist   { ip_push_keyclass($1,$2,$3); }
            ;
implicit_keyword:
                polymorph                       { ip_push_keyclass(0,$1,0); }
            ;

polymorph:      '<' string '>'                { $$ = $2; }
            ;

parentlist:     '<' '<' commalist '>' '>'       { $$ = $3; }
            ;

commalist:      commalist ',' string  { $$ = ip_add_string_list($1,$3); }
            |   string                { $$ = ip_string_to_string_list($1); }
            ;

value:          array
            |   string
                                    { ip_assign_value($1); }
            |   var_sub             { ip_assign_variable($1); }
            |   expression          { ip_assign_value($1); }
            ;

expression:     T_KEYWORD_LEFT subexpression T_KEYWORD_RIGHT
                                    { $$ = ip_double_to_string($2); }
            ;

subexpression:  expvalue '*' expvalue   { $$ = $1 * $3; }
            |   expvalue '-' expvalue   { $$ = $1 - $3; }
            |   expvalue '+' expvalue   { $$ = $1 + $3; }
            |   expvalue '/' expvalue   { $$ = $1 / $3; }
            ;


expvalue:       var_sub             { $$ = ip_get_variable_double($1); }
            |   string              { $$ = atof($1); free($1); }
            ; 

var_sub:        '$' var_key         { $$ = $2; }
            ;


var_key:        var_key ':' string    { $$ = ip_append_keystrings($1,$3); }
            |   ':' string            { $$ = ip_append_keystrings(NULL,$2); }
            |   string                { $$ = $1; }
            ;

array:          array_left values array_right
            ;

values:         values { ip_incr_karray(); } value
            |
                                                { ip_init_karray(); }
            ;

quoted_string: quoted_string T_CONCAT T_QUOTED_STRING
                                { $$ = (char*) malloc(strlen($1)+strlen($3)+1);
                                  strcpy($$, $1);
                                  strcat($$, $3);
                                  free($1);
                                  free($3);
                                }
            |  T_QUOTED_STRING
                                                { $$ = $1; }
            ;

string:        T_STRING                         { $$ = $1; }
            |  quoted_string                    { $$ = $1; }
            ;

%%
mpqc-2.3.1/src/lib/util/keyval/ipv2_print.cc0000644001335200001440000001007107452522327020251 0ustar  cljanssusers//
// ipv2_print.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 

using namespace std;
using namespace sc;

void
IPV2::print_keyword(ostream&fp,ip_keyword_tree_t*st)
{
  if (st) {
    if (st->up) print_keyword(fp,st->up);
    fp << st->keyword << ":";
    }
  }

/* This prints out a keyword tree, tree.  If tree is NULL then ip_tree
 * is printed out. */
void
IPV2::print_tree(ostream&fp,ip_keyword_tree_t*tree)
{
  if (!tree) tree = ip_tree;
  if (!tree) return;

  print_tree_(fp,tree);
  }


/* This prints out a keyword tree, tree.  If tree is NULL then ip_tree
 * is printed out. */
void
IPV2::print_tree_(ostream&fp,ip_keyword_tree_t*tree)
{
  ip_keyword_tree_t *I;

  I=tree;
  do {
    //if (I->value && I->down) {
    //  warn("print_tree: tree has both value and subtrees - can't print");
    //  warn("keyword is %s, value is %s, subtree key is %s\n",
    //       I->keyword,I->value,I->down->keyword);
    //  }

    if (!I->keyword) {
      warn("print_tree: tree has no keyword - impossible");
      }

    fp << indent;
    if (ip_special_characters(I->keyword)) {
      fp << "\"" << I->keyword << "\"" << endl;
      }
    else {
      fp << I->keyword << endl;
      }

    if (I->classname) {
      fp << "<" << I->keyword << ">" << endl;
      }

    if (!(I->value || I->down || I->variable)) {
      fp << ": (" << endl;
      }

    if (I->variable) {
      fp << " = $" << I->variable << endl;
      }
    if (I->truename) {
      fp << "\"" << I->truename << "\"";
      }

    if (I->value) {
      if (I->down) fp << " (= " << I->value << ")";
      else fp << " = " << I->value << endl;
      }
    if (I->down) {
      fp << ": (" << endl;
      fp << incindent;
      print_tree_(fp,I->down);
      fp << decindent;
      fp << indent << ")" << endl;
      }

    } while ((I = I->across) != tree);

  }

/* This prints out a keyword tree, tree.  If tree is NULL then ip_tree
 * is printed out. */
void
IPV2::print_unseen(ostream&fp,ip_keyword_tree_t*I)
{
  if (!I) I = ip_tree;
  if (!I) return;
  ip_keyword_tree_t *start = I;
  do {
      if (!I->seen) {
          fp << indent;
          print_keyword(fp,I->up);
          fp << I->keyword << endl;
        }
      else if (I->down) {
          print_unseen(fp,I->down);
        }
    } while ((I = I->across) != start);
}

/* This prints out a keyword tree, tree.  If tree is NULL then ip_tree
 * is printed out. */
int
IPV2::have_unseen(ip_keyword_tree_t*I)
{
  if (!I) I = ip_tree;
  if (!I) return 0;
  ip_keyword_tree_t *start = I;
  do {
      if (!I->seen) {
          return 1;
        }
      else if (I->down) {
          if (have_unseen(I->down)) return 1;
        }
    } while ((I = I->across) != start);
  return 0;
}

int
IPV2::ip_special_characters(char*keyword)
{
  char *ch=keyword;

  if (!keyword) return 0;
  while (*ch) {
    if (!(  (*ch >= 'a' && *ch <= 'z')
          ||(*ch >= 'A' && *ch <= 'Z')
          ||(*ch >= '0' && *ch <= '9')
          ||(*ch == '<')
          ||(*ch == '>')
          ||(*ch == '+')
          ||(*ch == '-')
          ||(*ch == '.')
          ||(*ch == '_'))) return 1;

    ch++;
    }

  return 0;
  }
mpqc-2.3.1/src/lib/util/keyval/ipv2_read.cc0000644001335200001440000003235410161342725020031 0ustar  cljanssusers//
// ipv2_read.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

/* This file provides the routines to do the initial parse of the input
 * file. */

#include 
#ifdef DEC
#include 
#else
#include 
#endif
#include 

#include 
#include 
#include 

using namespace std;
using namespace sc;

/* Initialize the ip routines.  This involves parsing the entire file and
 * converting it into an internal representation. */
/* in = the input file. */
/* out = the output file. */
void
IPV2::ip_initialize(istream&in,ostream&out)
{
  ip_initialized = 1;

  ip_in = ∈
  ip_out = &out;
  
  /* Just in case a scanner has already been running. */
  lexer->switch_streams(ip_in, ip_out);
  
  /* If ip_tree is not NULL, then ip_initialize has been called twice,
   * with a done inbetween. Call done now. */
  if (ip_tree) {
      warn("ip_initialize has been called twice without an IPV2::done");
      done();
    }
  
  sub_tree = ip_tree;
  
  yparse();
  
  /* The initial cwk list is nothing. */
  cwk_clear();
  
  ip_internal_values();
}

/* Continue adding to the ip_tree with, presumably, another input file. 
 * This should be called after ip_initialize has been called with different
 * input file.  Multiple calls to ip_append, with different input files,
 * are allowed. */
/* in = the input file. */
/* out = the output file. */
void
IPV2::ip_append(istream&in,ostream&out)
{
  
  ip_in = ∈
  ip_out = &out;

  lexer->switch_streams(ip_in, ip_out);
  
  if (sub_tree != NULL) {
      error("ip_append: sub_tree != NULL - impossible");
    }

  yparse();
  
  ip_internal_values();
}

/* This routine can be called by the user after the ip routines have been
 * initialized.  It look for a prefix"dir" in the cwk list and a prefix"files"
 * array.  If prefix"dir" is found this concatenated with each of the
 * prefix"files" that does not begin with a '/'.  Each of these files is
 * ip_append'ed to the set of inputs. */
void
IPV2::append_from_input(const char*prefix,ostream&outfile)
{
  char keyword[KEYWORD_LENGTH];
  const char *dir;
  const char *file;
  char dirfile[512];
  int i,nfile;
  
  /* Get the prefix. */
  strcpy(keyword,prefix);
  strcat(keyword,"dir");
  if (value(keyword,&dir,0) != OK) dir = NULL;
  
  strcpy(keyword,prefix);
  strcat(keyword,"files");
  if (count(keyword,&nfile,0)!=OK) return;
  for (i=0; ikeyword && !sub_tree->classname) {
          sub_tree->classname = classname;
          return;
        }
      else if (!sub_tree) {
          keyword = strdup("TOP");
        }
      else {
          if (classname) error("got a classname only in invalid context: %k");
          else error("no classname, no keyword");
        }
    }
  
  /* Make the parentlist a part of the keyword. */
  if (parentlist) {
      int newkeysize = strlen(keyword) + 4 + 1;
      ip_string_list_t *pl;
      char* newkey;
      
      for (pl=parentlist; pl != NULL; pl=pl->p) {
	  newkeysize += strlen(pl->string);
	  if (pl->p) newkeysize++;
	}
      
      newkey = (char*)malloc(newkeysize);
      strcpy(newkey,keyword);
      strcat(newkey,"<<");
      
      for (pl=parentlist; pl != NULL; pl=pl->p) {
	  strcat(newkey,pl->string);
	  if (pl->p) strcat(newkey,",");
	}
      strcat(newkey,">>");
      
      free(keyword);
      keyword = newkey;
    }
  
  /* If this is the first keyword, then create the tree. */
  if (!ip_tree) {
      sub_tree = ip_tree = ip_alloc_keyword_tree();
      sub_tree->across = sub_tree;
      sub_tree->keyword = keyword;
      sub_tree->classname = classname;
      return;
    }
  
  /* This is not the first keyword, so descend the tree. */
  
  /* If sub_tree is at the top (NULL), then move to ip_tree. */
  if (!sub_tree) {
      sub_tree = ip_tree;
    }
  /* If there is not already a sub_tree->down, then create it. */
  else if (!sub_tree->down) {
      sub_tree->down = ip_alloc_keyword_tree();
      sub_tree->down->across = sub_tree->down;
      sub_tree->down->up = sub_tree;
      
      sub_tree = sub_tree->down;
      sub_tree->keyword = keyword;
      sub_tree->classname = classname;
      return;
    }
  /* Descend the tree, but keep track of where we were. */
  else {
      sub_tree = sub_tree->down;
    }
  
  /* Does the keyword exist in the current sub tree? */
  I=sub_tree;
  do {
      
      if (!strcmp(I->keyword,keyword)) {
	  /* We found it. */
	  sub_tree = I;
	  if (classname && I->classname) {
	      if (strcmp(classname,I->classname)) {
		  error("Class specifications differ for keyword %k\n");
		}
              free(classname);
	    }
          else if (classname) I->classname = classname;
	  free(keyword);
	  return;
	}
      
    } while ((I = I->across) != sub_tree);
  
  /* We could not find it -- create a new entry. */
  
  new_keyword = ip_alloc_keyword_tree();
  new_keyword->across = sub_tree->across;
  new_keyword->keyword = keyword;
  new_keyword->classname = classname;
  sub_tree->across = new_keyword;
  
  new_keyword->up = sub_tree->up;
  
  /* Move us down to the new keyword. */
  sub_tree = new_keyword;
}

void
IPV2::ip_pop_keyword()
{
  /* Make sure we aren\'t already on top. */
  if (!sub_tree) {
      error("ip_pop_keyword: tried to pop above top");
    }
  sub_tree = sub_tree->up;
}

void
IPV2::ip_begin_table(ip_string_list_t*keywords)
{
  current_table_keyword = table_keywords = keywords;
  table_sub_tree = sub_tree;
  table_row_number = 0;
}

/* Given a string containing keywords separated by ':', push the
 * keywords. */
void
IPV2::ip_push_table_col(char*keys)
{
  char cindex[10];
  char * tmp = dup_string(keys);
  char * keyword = strtok(tmp,":");
  int n = 0;
  do {
      ip_push_keyword(dup_string(keyword));
      n++;
    } while((keyword = strtok(NULL,":")) != NULL);
  free(tmp);
  sprintf(cindex,"%d",table_row_number);
  ip_push_keyword(dup_string(cindex));
}

void
IPV2::ip_next_table_entry()
{
  if (table_array_depth>0) return;

  sub_tree = table_sub_tree;
  ip_push_table_col(current_table_keyword->string);
  
  /* Advance the current_table_keyword pointer */
  if (current_table_keyword->p == NULL) {
      current_table_keyword = table_keywords;
      table_row_number++;
    }
  else {
      current_table_keyword = current_table_keyword->p;
    }
}

void
IPV2::ip_done_table()
{
  ip_string_list_t *I,*J;

  /* Free the keywords strings and string list */
  for (I=table_keywords; I!=NULL; ) {
      free(I->string);
      J = I->p;
      free(I);
      I = J;
    }
  table_keywords = NULL;
  current_table_keyword = NULL;
  sub_tree = table_sub_tree;
  table_sub_tree = NULL;
  }

/* This adds the string, s, to the string list linked list, sl. */
ip_string_list_t *
IPV2::ip_add_string_list(ip_string_list_t*sl,char*s)
{
  ip_string_list_t *I;
  
  if (!sl) return ip_string_to_string_list(s);
  
  for (I=sl; I->p!=NULL; I=I->p);
  I->p = ip_string_to_string_list(s);
  return sl;
}

ip_string_list_t *
IPV2::ip_string_to_string_list(char*s)
{
  ip_string_list_t *r;
  r = (ip_string_list_t *) malloc(sizeof(ip_string_list_t));
  r->string = s;
  r->p = NULL;
  return r;
}

char *
IPV2::dup_string(const char*s)
{
  char *r;
  r = (char *) malloc(strlen(s)+1);
  strcpy(r,s);
  return r;
}

ip_keyword_tree_t *
IPV2::ip_get_variable_kt(char* variable)
{
  char* passed_variable = variable;
  ip_keyword_tree_t *kt;
  ip_keyword_tree_t *top;

  top = sub_tree;

  /* One or more occurrences of "..:" at the beginning of the keyword
   * move us up the keyword tree */
  while(top && !strncmp(variable,"..:",3)) {
      variable = &variable[3];
      top = top->up;
    }
  
  /* If top is still then we have a problem. */
  if (!top) {
      error("tried to get a variable above the top level - impossible");
    }

  /* Descend the keyword tree, creating nodes if needed. */
  if (variable[0] == ':') {
      kt = ip_descend_tree(ip_tree,variable);
    }
  else {
      kt = ip_descend_tree(top,variable);
    }

  /* This should never be the case since variable keyword trees are
   * created as needed. */
  if (!kt) {
      ExEnv::errn() << "WARNING: couldn't find the variable "
           << variable
           << endl;
      return NULL;
    }
  
  /* Release storage for the variable. */
  free(passed_variable);
  
  return(kt);
}

void
IPV2::ip_assign_variable(char* variable)
{
  if (table_keywords) ip_next_table_entry();

  /* Note that the subtree is really a reference to another subtree. */
  sub_tree->variable = variable;
}

char *
IPV2::ip_get_variable_value(char*variable)
{
  ip_keyword_tree_t *kt;
  
  /* Get the keyword tree associated with the variable. */
  kt = ip_get_variable_kt(variable);
  
  /* Return the value associated with the keyword. */
  if (kt) return(kt->value);
  else return NULL;
}

double
IPV2::ip_get_variable_double(char*variable)
{
  char *value;
  
  value = ip_get_variable_value(variable);
  
  if (value == NULL) return 0.0;
  else return atof(value);
}

char *
IPV2::ip_double_to_string(double val)
{
  char *result;
  
  result = (char *) malloc(64);
  
  sprintf(result,"%22.15e",val);
  
  return result;
}

void
IPV2::ip_assign_value(char*value)
{

  if (table_keywords) ip_next_table_entry();

  /* If sub_tree is still NULL then we have a problem. */
  if (!sub_tree) {
    error("tried to put a keyword at the top level - impossible");
    }

  /* Check for duplicate definitions. */
  if (sub_tree->value) {
#   ifdef DUP_WARN
      /* Warn the user about duplicate definitions. */
      warn("duplicate definition of the following keyword:");
      ip_print_keyword(ip_out,sub_tree);
      fprintf(ip_out,"\n");
      warn("the new value will be ignored");
#   endif /* DUP_WARN */
      free(value);
    }
  else sub_tree->value = value;
  }

void
IPV2::ip_start_karray()
{
  if (table_keywords && table_array_depth == 0) ip_next_table_entry(); 
  if (table_keywords) table_array_depth++;
  if (!karray_indices) {
    karray_indices = (intlist_t *) malloc(sizeof(intlist_t));
    karray_indices->p = NULL;
    }
  else {
      intlist_t *tmp;
      tmp = (intlist_t *) malloc(sizeof(intlist_t));
      tmp->p = karray_indices;
      karray_indices = tmp;
    }
  }

void
IPV2::ip_init_karray()
{
  init_karray = 1;
  karray_indices->i = 0;
}

void
IPV2::ip_incr_karray()
{
  char *key;
  
  if (init_karray) {
      init_karray = 0;
    }
  else {
      ip_pop_keyword();
    }
  
  /* Construct a keyword to push. */
  /* A cheap, yet inaccurate estimate of the string size needed. */
  key = (char *) malloc(karray_indices->i/1000 + 4);
  sprintf(key,"%d",karray_indices->i);
  
  ip_push_keyword(key);
  
  /* Increment the current karray index. */
  karray_indices->i++;
}

void
IPV2::ip_pop_karray()
{
  intlist_t *tmp;
  if (table_keywords) table_array_depth--;
  if (!init_karray) ip_pop_keyword();
  tmp = karray_indices;
  karray_indices = karray_indices->p;
  if (tmp) free(tmp);
}

char *
IPV2::ip_append_keystrings(char*s1,char*s2)
{
  char *r;
  
  if (s1) r = (char *) malloc(strlen(s1)+strlen(s2)+2);
  else    r = (char *) malloc(strlen(s2)+2);
  r[0] = '\0';
  if (s1) strcat(r,s1);
  strcat(r,":");
  strcat(r,s2);
  if (s1) free(s1);
  free(s2);
  return r;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/keyval/ipv2_scan.cc0000644001335200001440000012322510410320760020030 0ustar  cljanssusers#ifdef HAVE_CONFIG_H
#include 
#endif
#include 
#ifdef USING_NAMESPACE_STD
using namespace std;
#endif

#line 3 ""

#define  YY_INT_ALIGNED short int

/* A lexical scanner generated by flex */

#define FLEX_SCANNER
#define YY_FLEX_MAJOR_VERSION 2
#define YY_FLEX_MINOR_VERSION 5
#define YY_FLEX_SUBMINOR_VERSION 31
#if YY_FLEX_SUBMINOR_VERSION > 0
#define FLEX_BETA
#endif

    /* The c++ scanner is a mess. The FlexLexer.h header file relies on the
     * following macro.
     */
    #define yyFlexLexer IPV2FlexLexer

/* First, we deal with  platform-specific or compiler-specific issues. */

/* begin standard C headers. */

/* end standard C headers. */

/* flex integer type definitions */

#ifndef FLEXINT_H
#define FLEXINT_H

/* C99 systems have . Non-C99 systems may or may not. */

#if defined __STDC_VERSION__ && __STDC_VERSION__ >= 199901L
#include 
typedef int8_t flex_int8_t;
typedef uint8_t flex_uint8_t;
typedef int16_t flex_int16_t;
typedef uint16_t flex_uint16_t;
typedef int32_t flex_int32_t;
typedef uint32_t flex_uint32_t;
#else
typedef signed char flex_int8_t;
typedef short int flex_int16_t;
typedef int flex_int32_t;
typedef unsigned char flex_uint8_t; 
typedef unsigned short int flex_uint16_t;
typedef unsigned int flex_uint32_t;
#endif /* ! C99 */

/* Limits of integral types. */
#ifndef INT8_MIN
#define INT8_MIN               (-128)
#endif
#ifndef INT16_MIN
#define INT16_MIN              (-32767-1)
#endif
#ifndef INT32_MIN
#define INT32_MIN              (-2147483647-1)
#endif
#ifndef INT8_MAX
#define INT8_MAX               (127)
#endif
#ifndef INT16_MAX
#define INT16_MAX              (32767)
#endif
#ifndef INT32_MAX
#define INT32_MAX              (2147483647)
#endif
#ifndef UINT8_MAX
#define UINT8_MAX              (255U)
#endif
#ifndef UINT16_MAX
#define UINT16_MAX             (65535U)
#endif
#ifndef UINT32_MAX
#define UINT32_MAX             (4294967295U)
#endif

#endif /* ! FLEXINT_H */

/* begin standard C++ headers. */
#include  
#include 
#include 
#include 
/* end standard C++ headers. */

#ifdef __cplusplus

/* The "const" storage-class-modifier is valid. */
#define YY_USE_CONST

#else	/* ! __cplusplus */

#if __STDC__

#define YY_USE_CONST

#endif	/* __STDC__ */
#endif	/* ! __cplusplus */

#ifdef YY_USE_CONST
#define yyconst const
#else
#define yyconst
#endif

/* Returned upon end-of-file. */
#define YY_NULL 0

/* Promotes a possibly negative, possibly signed char to an unsigned
 * integer for use as an array index.  If the signed char is negative,
 * we want to instead treat it as an 8-bit unsigned char, hence the
 * double cast.
 */
#define YY_SC_TO_UI(c) ((unsigned int) (unsigned char) c)

/* Enter a start condition.  This macro really ought to take a parameter,
 * but we do it the disgusting crufty way forced on us by the ()-less
 * definition of BEGIN.
 */
#define BEGIN (yy_start) = 1 + 2 *

/* Translate the current start state into a value that can be later handed
 * to BEGIN to return to the state.  The YYSTATE alias is for lex
 * compatibility.
 */
#define YY_START (((yy_start) - 1) / 2)
#define YYSTATE YY_START

/* Action number for EOF rule of a given start state. */
#define YY_STATE_EOF(state) (YY_END_OF_BUFFER + state + 1)

/* Special action meaning "start processing a new file". */
#define YY_NEW_FILE yyrestart( yyin  )

#define YY_END_OF_BUFFER_CHAR 0

/* Size of default input buffer. */
#ifndef YY_BUF_SIZE
#define YY_BUF_SIZE 16384
#endif

#ifndef YY_TYPEDEF_YY_BUFFER_STATE
#define YY_TYPEDEF_YY_BUFFER_STATE
typedef struct yy_buffer_state *YY_BUFFER_STATE;
#endif

extern int yyleng;

#define EOB_ACT_CONTINUE_SCAN 0
#define EOB_ACT_END_OF_FILE 1
#define EOB_ACT_LAST_MATCH 2

    /* Note: We specifically omit the test for yy_rule_can_match_eol because it requires
     *       access to the local variable yy_act. Since yyless() is a macro, it would break
     *       existing scanners that call yyless() from OUTSIDE yylex. 
     *       One obvious solution it to make yy_act a global. I tried that, and saw
     *       a 5% performance hit in a non-yylineno scanner, because yy_act is
     *       normally declared as a register variable-- so it is not worth it.
     */
    #define  YY_LESS_LINENO(n) \
            do { \
                int yyl;\
                for ( yyl = n; yyl < yyleng; ++yyl )\
                    if ( yytext[yyl] == '\n' )\
                        --yylineno;\
            }while(0)
    
/* Return all but the first "n" matched characters back to the input stream. */
#define yyless(n) \
	do \
		{ \
		/* Undo effects of setting up yytext. */ \
        int yyless_macro_arg = (n); \
        YY_LESS_LINENO(yyless_macro_arg);\
		*yy_cp = (yy_hold_char); \
		YY_RESTORE_YY_MORE_OFFSET \
		(yy_c_buf_p) = yy_cp = yy_bp + yyless_macro_arg - YY_MORE_ADJ; \
		YY_DO_BEFORE_ACTION; /* set up yytext again */ \
		} \
	while ( 0 )

#define unput(c) yyunput( c, (yytext_ptr)  )

/* The following is because we cannot portably get our hands on size_t
 * (without autoconf's help, which isn't available because we want
 * flex-generated scanners to compile on their own).
 */

#ifndef YY_TYPEDEF_YY_SIZE_T
#define YY_TYPEDEF_YY_SIZE_T
typedef unsigned int yy_size_t;
#endif

#ifndef YY_STRUCT_YY_BUFFER_STATE
#define YY_STRUCT_YY_BUFFER_STATE
struct yy_buffer_state
	{

	std::istream* yy_input_file;

	char *yy_ch_buf;		/* input buffer */
	char *yy_buf_pos;		/* current position in input buffer */

	/* Size of input buffer in bytes, not including room for EOB
	 * characters.
	 */
	yy_size_t yy_buf_size;

	/* Number of characters read into yy_ch_buf, not including EOB
	 * characters.
	 */
	int yy_n_chars;

	/* Whether we "own" the buffer - i.e., we know we created it,
	 * and can realloc() it to grow it, and should free() it to
	 * delete it.
	 */
	int yy_is_our_buffer;

	/* Whether this is an "interactive" input source; if so, and
	 * if we're using stdio for input, then we want to use getc()
	 * instead of fread(), to make sure we stop fetching input after
	 * each newline.
	 */
	int yy_is_interactive;

	/* Whether we're considered to be at the beginning of a line.
	 * If so, '^' rules will be active on the next match, otherwise
	 * not.
	 */
	int yy_at_bol;

    int yy_bs_lineno; /**< The line count. */
    int yy_bs_column; /**< The column count. */
    
	/* Whether to try to fill the input buffer when we reach the
	 * end of it.
	 */
	int yy_fill_buffer;

	int yy_buffer_status;

#define YY_BUFFER_NEW 0
#define YY_BUFFER_NORMAL 1
	/* When an EOF's been seen but there's still some text to process
	 * then we mark the buffer as YY_EOF_PENDING, to indicate that we
	 * shouldn't try reading from the input source any more.  We might
	 * still have a bunch of tokens to match, though, because of
	 * possible backing-up.
	 *
	 * When we actually see the EOF, we change the status to "new"
	 * (via yyrestart()), so that the user can continue scanning by
	 * just pointing yyin at a new input file.
	 */
#define YY_BUFFER_EOF_PENDING 2

	};
#endif /* !YY_STRUCT_YY_BUFFER_STATE */

/* We provide macros for accessing buffer states in case in the
 * future we want to put the buffer states in a more general
 * "scanner state".
 *
 * Returns the top of the stack, or NULL.
 */
#define YY_CURRENT_BUFFER ( (yy_buffer_stack) \
                          ? (yy_buffer_stack)[(yy_buffer_stack_top)] \
                          : NULL)

/* Same as previous macro, but useful when we know that the buffer stack is not
 * NULL or when we need an lvalue. For internal use only.
 */
#define YY_CURRENT_BUFFER_LVALUE (yy_buffer_stack)[(yy_buffer_stack_top)]

void *IPV2alloc (yy_size_t  );
void *IPV2realloc (void *,yy_size_t  );
void IPV2free (void *  );

#define yy_new_buffer yy_create_buffer

#define yy_set_interactive(is_interactive) \
	{ \
	if ( ! YY_CURRENT_BUFFER ){ \
        yyensure_buffer_stack (); \
		YY_CURRENT_BUFFER_LVALUE =    \
            yy_create_buffer( yyin, YY_BUF_SIZE ); \
	} \
	YY_CURRENT_BUFFER_LVALUE->yy_is_interactive = is_interactive; \
	}

#define yy_set_bol(at_bol) \
	{ \
	if ( ! YY_CURRENT_BUFFER ){\
        yyensure_buffer_stack (); \
		YY_CURRENT_BUFFER_LVALUE =    \
            yy_create_buffer( yyin, YY_BUF_SIZE ); \
	} \
	YY_CURRENT_BUFFER_LVALUE->yy_at_bol = at_bol; \
	}

#define YY_AT_BOL() (YY_CURRENT_BUFFER_LVALUE->yy_at_bol)

/* Begin user sect3 */

typedef unsigned char YY_CHAR;

#define yytext_ptr yytext
#define YY_INTERACTIVE

#include 

/* Done after the current pattern has been matched and before the
 * corresponding action - sets up yytext.
 */
#define YY_DO_BEFORE_ACTION \
	(yytext_ptr) = yy_bp; \
	yyleng = (size_t) (yy_cp - yy_bp); \
	(yy_hold_char) = *yy_cp; \
	*yy_cp = '\0'; \
	(yy_c_buf_p) = yy_cp;

#define YY_NUM_RULES 15
#define YY_END_OF_BUFFER 16
/* This struct is not used in this scanner,
   but its presence is necessary. */
struct yy_trans_info
	{
	flex_int32_t yy_verify;
	flex_int32_t yy_nxt;
	};
static yyconst flex_int16_t yy_accept[28] =
    {   0,
        2,    2,   16,   14,    4,    6,    6,   14,   14,   13,
       14,    7,    8,    2,    2,    9,   10,   11,   12,    4,
        0,    1,    0,    5,    2,    3,    0
    } ;

static yyconst flex_int32_t yy_ec[256] =
    {   0,
        1,    1,    1,    1,    1,    1,    1,    1,    2,    3,
        1,    4,    4,    1,    1,    1,    1,    1,    1,    1,
        1,    1,    1,    1,    1,    1,    1,    1,    1,    1,
        1,    2,    1,    5,    6,    7,    8,    1,    1,    9,
       10,   11,   11,   12,   11,   11,   11,   11,   11,   11,
       11,   11,   11,   11,   11,   11,   11,    7,    7,    7,
        7,    7,    1,    1,   11,   11,   11,   11,   11,   11,
       11,   11,   11,   11,   11,   11,   11,   11,   11,   11,
       11,   11,   11,   11,   11,   11,   11,   11,   11,   11,
       13,    1,   14,    1,   11,    1,   11,   11,   11,   11,

       11,   11,   11,   11,   11,   11,   11,   11,   11,   11,
       11,   11,   11,   11,   11,   11,   11,   11,   11,   11,
       11,   11,   15,    1,   16,    1,    1,    1,    1,    1,
        1,    1,    1,    1,    1,    1,    1,    1,    1,    1,
        1,    1,    1,    1,    1,    1,    1,    1,    1,    1,
        1,    1,    1,    1,    1,    1,    1,    1,    1,    1,
        1,    1,    1,    1,    1,    1,    1,    1,    1,    1,
        1,    1,    1,    1,    1,    1,    1,    1,    1,    1,
        1,    1,    1,    1,    1,    1,    1,    1,    1,    1,
        1,    1,    1,    1,    1,    1,    1,    1,    1,    1,

        1,    1,    1,    1,    1,    1,    1,    1,    1,    1,
        1,    1,    1,    1,    1,    1,    1,    1,    1,    1,
        1,    1,    1,    1,    1,    1,    1,    1,    1,    1,
        1,    1,    1,    1,    1,    1,    1,    1,    1,    1,
        1,    1,    1,    1,    1,    1,    1,    1,    1,    1,
        1,    1,    1,    1,    1
    } ;

static yyconst flex_int32_t yy_meta[17] =
    {   0,
        1,    1,    2,    1,    2,    1,    1,    1,    1,    1,
        1,    1,    1,    1,    1,    1
    } ;

static yyconst flex_int16_t yy_base[30] =
    {   0,
        0,    0,   32,   33,   29,   33,   33,    0,   24,   33,
       26,   33,   33,    6,    8,   33,   33,   33,   33,   26,
       22,   33,   23,   33,   10,   33,   33,   24,   22
    } ;

static yyconst flex_int16_t yy_def[30] =
    {   0,
       27,    1,   27,   27,   27,   27,   27,   28,   27,   27,
       29,   27,   27,   27,   27,   27,   27,   27,   27,   27,
       28,   27,   29,   27,   27,   27,    0,   27,   27
    } ;

static yyconst flex_int16_t yy_nxt[50] =
    {   0,
        4,    5,    6,    7,    8,    9,   10,   11,   12,   13,
       14,   15,   16,   17,   18,   19,   25,   25,   25,   25,
       25,   25,   23,   23,   21,   24,   26,   20,   24,   22,
       20,   27,    3,   27,   27,   27,   27,   27,   27,   27,
       27,   27,   27,   27,   27,   27,   27,   27,   27
    } ;

static yyconst flex_int16_t yy_chk[50] =
    {   0,
        1,    1,    1,    1,    1,    1,    1,    1,    1,    1,
        1,    1,    1,    1,    1,    1,   14,   14,   15,   15,
       25,   25,   29,   29,   28,   23,   21,   20,   11,    9,
        5,    3,   27,   27,   27,   27,   27,   27,   27,   27,
       27,   27,   27,   27,   27,   27,   27,   27,   27
    } ;

/* Table of booleans, true if rule could match eol. */
static yyconst flex_int32_t yy_rule_can_match_eol[16] =
    {   0,
0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0,     };

/* The intent behind this definition is that it'll catch
 * any uses of REJECT which flex missed.
 */
#define REJECT reject_used_but_not_detected
#define yymore() yymore_used_but_not_detected
#define YY_MORE_ADJ 0
#define YY_RESTORE_YY_MORE_OFFSET
/*
 * ipv2_scan.ll
 *
 * Copyright (C) 1996 Limit Point Systems, Inc.
 *
 * Author: Curtis Janssen 
 * Maintainer: LPS
 *
 * This file is part of the SC Toolkit.
 *
 * The SC Toolkit is free software; you can redistribute it and/or modify
 * it under the terms of the GNU Library General Public License as published by
 * the Free Software Foundation; either version 2, or (at your option)
 * any later version.
 *
 * The SC Toolkit is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU Library General Public License for more details.
 *
 * You should have received a copy of the GNU Library General Public License
 * along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
 * the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
 *
 * The U.S. Government is granted a limited license as per AL 91-7.
 */

#if !defined(SUN4)
#include 
#endif

#include 
#include 
#include 

using namespace sc;

#define YY_NO_UNISTD_H
extern "C" int IPV2wrap();

#ifndef yywrap
#  define yywrap IPV2wrap
#endif

#define INITIAL 0

/* Special case for "unistd.h", since it is non-ANSI. We include it way
 * down here because we want the user's section 1 to have been scanned first.
 * The user has a chance to override it with an option.
 */
#include 

#ifndef YY_EXTRA_TYPE
#define YY_EXTRA_TYPE void *
#endif

#ifndef yytext_ptr
static void yy_flex_strncpy (char *,yyconst char *,int );
#endif

#ifdef YY_NEED_STRLEN
static int yy_flex_strlen (yyconst char * );
#endif

#ifndef YY_NO_INPUT

#endif

/* Amount of stuff to slurp up with each read. */
#ifndef YY_READ_BUF_SIZE
#define YY_READ_BUF_SIZE 8192
#endif

/* Copy whatever the last rule matched to the standard output. */
#ifndef ECHO
#define ECHO LexerOutput( yytext, yyleng )
#endif

/* Gets input and stuffs it into "buf".  number of characters read, or YY_NULL,
 * is returned in "result".
 */
#ifndef YY_INPUT
#define YY_INPUT(buf,result,max_size) \
\
	if ( (result = LexerInput( (char *) buf, max_size )) < 0 ) \
		YY_FATAL_ERROR( "input in flex scanner failed" );

#endif

/* No semi-colon after return; correct usage is to write "yyterminate();" -
 * we don't want an extra ';' after the "return" because that will cause
 * some compilers to complain about unreachable statements.
 */
#ifndef yyterminate
#define yyterminate() return YY_NULL
#endif

/* Number of entries by which start-condition stack grows. */
#ifndef YY_START_STACK_INCR
#define YY_START_STACK_INCR 25
#endif

/* Report a fatal error. */
#ifndef YY_FATAL_ERROR
#define YY_FATAL_ERROR(msg) LexerError( msg )
#endif

/* end tables serialization structures and prototypes */

/* Default declaration of generated scanner - a define so the user can
 * easily add parameters.
 */
#ifndef YY_DECL
#define YY_DECL_IS_OURS 1
#define YY_DECL int yyFlexLexer::yylex()
#endif /* !YY_DECL */

/* Code executed at the beginning of each rule, after yytext and yyleng
 * have been set up.
 */
#ifndef YY_USER_ACTION
#define YY_USER_ACTION
#endif

/* Code executed at the end of each rule. */
#ifndef YY_BREAK
#define YY_BREAK break;
#endif

#define YY_RULE_SETUP \
	YY_USER_ACTION

/** The main scanner function which does all the work.
 */
YY_DECL
{
	register yy_state_type yy_current_state;
	register char *yy_cp, *yy_bp;
	register int yy_act;
    
	if ( (yy_init) )
		{
		(yy_init) = 0;

#ifdef YY_USER_INIT
		YY_USER_INIT;
#endif

		if ( ! (yy_start) )
			(yy_start) = 1;	/* first start state */

		if ( ! yyin )
			yyin = & std::cin;

		if ( ! yyout )
			yyout = & std::cout;

		if ( ! YY_CURRENT_BUFFER ) {
			yyensure_buffer_stack ();
			YY_CURRENT_BUFFER_LVALUE =
				yy_create_buffer( yyin, YY_BUF_SIZE );
		}

		yy_load_buffer_state(  );
		}

	while ( 1 )		/* loops until end-of-file is reached */
		{
		yy_cp = (yy_c_buf_p);

		/* Support of yytext. */
		*yy_cp = (yy_hold_char);

		/* yy_bp points to the position in yy_ch_buf of the start of
		 * the current run.
		 */
		yy_bp = yy_cp;

		yy_current_state = (yy_start);
yy_match:
		do
			{
			register YY_CHAR yy_c = yy_ec[YY_SC_TO_UI(*yy_cp)];
			if ( yy_accept[yy_current_state] )
				{
				(yy_last_accepting_state) = yy_current_state;
				(yy_last_accepting_cpos) = yy_cp;
				}
			while ( yy_chk[yy_base[yy_current_state] + yy_c] != yy_current_state )
				{
				yy_current_state = (int) yy_def[yy_current_state];
				if ( yy_current_state >= 28 )
					yy_c = yy_meta[(unsigned int) yy_c];
				}
			yy_current_state = yy_nxt[yy_base[yy_current_state] + (unsigned int) yy_c];
			++yy_cp;
			}
		while ( yy_base[yy_current_state] != 33 );

yy_find_action:
		yy_act = yy_accept[yy_current_state];
		if ( yy_act == 0 )
			{ /* have to back up */
			yy_cp = (yy_last_accepting_cpos);
			yy_current_state = (yy_last_accepting_state);
			yy_act = yy_accept[yy_current_state];
			}

		YY_DO_BEFORE_ACTION;

		if ( yy_act != YY_END_OF_BUFFER && yy_rule_can_match_eol[yy_act] )
			{
			int yyl;
			for ( yyl = 0; yyl < yyleng; ++yyl )
				if ( yytext[yyl] == '\n' )
					   
    yylineno++;
;
			}

do_action:	/* This label is used only to access EOF actions. */

		switch ( yy_act )
	{ /* beginning of action switch */
			case 0: /* must back up */
			/* undo the effects of YY_DO_BEFORE_ACTION */
			*yy_cp = (yy_hold_char);
			yy_cp = (yy_last_accepting_cpos);
			yy_current_state = (yy_last_accepting_state);
			goto yy_find_action;

case 1:
YY_RULE_SETUP
{ return T_CONCAT; }
	YY_BREAK
case 2:
YY_RULE_SETUP
{ int strlenyytext = strlen(yytext);
                  if (strlenyytext==1) {
                    if (yytext[0]=='*') return '*';
                    if (yytext[0]=='/') return '/';
                    if (yytext[0]=='-') return '-';
                    if (yytext[0]=='+') return '+';
                    }
                  yylval.str = (char *)malloc(strlenyytext+1);
                  if (!yylval.str) {
                    ExEnv::errn() << "IPV2: {string} rule: malloc failed" << endl;
                    abort();
                    }
                  strcpy(yylval.str,yytext);
                  return(T_STRING);
                  }
	YY_BREAK
case 3:
YY_RULE_SETUP
{ yylval.str = (char *)malloc(strlen(yytext));
                  if (!yylval.str) {
                    ExEnv::errn() << "IPV2: {qstring} rule: malloc failed" << endl;
                    abort();
                    }
                  strcpy(yylval.str,&yytext[1]);
                  yylval.str[strlen(yylval.str)-1] = '\0';
                  return(T_QUOTED_STRING);
                  }
	YY_BREAK
case 4:
YY_RULE_SETUP
; 
	YY_BREAK
case 5:
*yy_cp = (yy_hold_char); /* undo effects of setting up yytext */
(yy_c_buf_p) = yy_cp -= 1;
YY_DO_BEFORE_ACTION; /* set up yytext again */
YY_RULE_SETUP
;
	YY_BREAK
case 6:
/* rule 6 can match eol */
YY_RULE_SETUP
;
	YY_BREAK
case 7:
YY_RULE_SETUP
{ return(T_KEYWORD_LEFT); }
	YY_BREAK
case 8:
YY_RULE_SETUP
{ return(T_KEYWORD_RIGHT); }
	YY_BREAK
case 9:
YY_RULE_SETUP
{ return(T_ARRAY_LEFT); }
	YY_BREAK
case 10:
YY_RULE_SETUP
{ return(T_ARRAY_RIGHT); }
	YY_BREAK
case 11:
YY_RULE_SETUP
{ return(T_TABLE_LEFT); }
	YY_BREAK
case 12:
YY_RULE_SETUP
{ return(T_TABLE_RIGHT); }
	YY_BREAK
case 13:
YY_RULE_SETUP
{ return((int) yytext[0]); }
	YY_BREAK
case 14:
YY_RULE_SETUP
{ ExEnv::errn()<<"IPV2: Illegal character: \""<yy_buffer_status == YY_BUFFER_NEW )
			{
			/* We're scanning a new file or input source.  It's
			 * possible that this happened because the user
			 * just pointed yyin at a new source and called
			 * yylex().  If so, then we have to assure
			 * consistency between YY_CURRENT_BUFFER and our
			 * globals.  Here is the right place to do so, because
			 * this is the first action (other than possibly a
			 * back-up) that will match for the new input source.
			 */
			(yy_n_chars) = YY_CURRENT_BUFFER_LVALUE->yy_n_chars;
			YY_CURRENT_BUFFER_LVALUE->yy_input_file = yyin;
			YY_CURRENT_BUFFER_LVALUE->yy_buffer_status = YY_BUFFER_NORMAL;
			}

		/* Note that here we test for yy_c_buf_p "<=" to the position
		 * of the first EOB in the buffer, since yy_c_buf_p will
		 * already have been incremented past the NUL character
		 * (since all states make transitions on EOB to the
		 * end-of-buffer state).  Contrast this with the test
		 * in input().
		 */
		if ( (yy_c_buf_p) <= &YY_CURRENT_BUFFER_LVALUE->yy_ch_buf[(yy_n_chars)] )
			{ /* This was really a NUL. */
			yy_state_type yy_next_state;

			(yy_c_buf_p) = (yytext_ptr) + yy_amount_of_matched_text;

			yy_current_state = yy_get_previous_state(  );

			/* Okay, we're now positioned to make the NUL
			 * transition.  We couldn't have
			 * yy_get_previous_state() go ahead and do it
			 * for us because it doesn't know how to deal
			 * with the possibility of jamming (and we don't
			 * want to build jamming into it because then it
			 * will run more slowly).
			 */

			yy_next_state = yy_try_NUL_trans( yy_current_state );

			yy_bp = (yytext_ptr) + YY_MORE_ADJ;

			if ( yy_next_state )
				{
				/* Consume the NUL. */
				yy_cp = ++(yy_c_buf_p);
				yy_current_state = yy_next_state;
				goto yy_match;
				}

			else
				{
				yy_cp = (yy_c_buf_p);
				goto yy_find_action;
				}
			}

		else switch ( yy_get_next_buffer(  ) )
			{
			case EOB_ACT_END_OF_FILE:
				{
				(yy_did_buffer_switch_on_eof) = 0;

				if ( yywrap(  ) )
					{
					/* Note: because we've taken care in
					 * yy_get_next_buffer() to have set up
					 * yytext, we can now set up
					 * yy_c_buf_p so that if some total
					 * hoser (like flex itself) wants to
					 * call the scanner after we return the
					 * YY_NULL, it'll still work - another
					 * YY_NULL will get returned.
					 */
					(yy_c_buf_p) = (yytext_ptr) + YY_MORE_ADJ;

					yy_act = YY_STATE_EOF(YY_START);
					goto do_action;
					}

				else
					{
					if ( ! (yy_did_buffer_switch_on_eof) )
						YY_NEW_FILE;
					}
				break;
				}

			case EOB_ACT_CONTINUE_SCAN:
				(yy_c_buf_p) =
					(yytext_ptr) + yy_amount_of_matched_text;

				yy_current_state = yy_get_previous_state(  );

				yy_cp = (yy_c_buf_p);
				yy_bp = (yytext_ptr) + YY_MORE_ADJ;
				goto yy_match;

			case EOB_ACT_LAST_MATCH:
				(yy_c_buf_p) =
				&YY_CURRENT_BUFFER_LVALUE->yy_ch_buf[(yy_n_chars)];

				yy_current_state = yy_get_previous_state(  );

				yy_cp = (yy_c_buf_p);
				yy_bp = (yytext_ptr) + YY_MORE_ADJ;
				goto yy_find_action;
			}
		break;
		}

	default:
		YY_FATAL_ERROR(
			"fatal flex scanner internal error--no action found" );
	} /* end of action switch */
		} /* end of scanning one token */
} /* end of yylex */

yyFlexLexer::yyFlexLexer( std::istream* arg_yyin, std::ostream* arg_yyout )
{
	yyin = arg_yyin;
	yyout = arg_yyout;
	yy_c_buf_p = 0;
	yy_init = 1;
	yy_start = 0;
	yy_flex_debug = 0;
	yylineno = 1;	// this will only get updated if %option yylineno

	yy_did_buffer_switch_on_eof = 0;

	yy_looking_for_trail_begin = 0;
	yy_more_flag = 0;
	yy_more_len = 0;
	yy_more_offset = yy_prev_more_offset = 0;

	yy_start_stack_ptr = yy_start_stack_depth = 0;
	yy_start_stack = 0;

    (yy_buffer_stack) = 0;
    (yy_buffer_stack_top) = 0;
    (yy_buffer_stack_max) = 0;

	yy_state_buf = 0;

}

yyFlexLexer::~yyFlexLexer()
{
	delete [] yy_state_buf;
	IPV2free(yy_start_stack  );
	yy_delete_buffer( YY_CURRENT_BUFFER );
}

void yyFlexLexer::switch_streams( std::istream* new_in, std::ostream* new_out )
{
	if ( new_in )
		{
		yy_delete_buffer( YY_CURRENT_BUFFER );
		yy_switch_to_buffer( yy_create_buffer( new_in, YY_BUF_SIZE  ) );
		}

	if ( new_out )
		yyout = new_out;
}

#ifdef YY_INTERACTIVE
int yyFlexLexer::LexerInput( char* buf, int /* max_size */ )
#else
int yyFlexLexer::LexerInput( char* buf, int max_size )
#endif
{
	if ( yyin->eof() || yyin->fail() )
		return 0;

#ifdef YY_INTERACTIVE
	yyin->get( buf[0] );

	if ( yyin->eof() )
		return 0;

	if ( yyin->bad() )
		return -1;

	return 1;

#else
	(void) yyin->read( buf, max_size );

	if ( yyin->bad() )
		return -1;
	else
		return yyin->gcount();
#endif
}

void yyFlexLexer::LexerOutput( const char* buf, int size )
{
	(void) yyout->write( buf, size );
}

/* yy_get_next_buffer - try to read in a new buffer
 *
 * Returns a code representing an action:
 *	EOB_ACT_LAST_MATCH -
 *	EOB_ACT_CONTINUE_SCAN - continue scanning from current position
 *	EOB_ACT_END_OF_FILE - end of file
 */
int yyFlexLexer::yy_get_next_buffer()
{
    	register char *dest = YY_CURRENT_BUFFER_LVALUE->yy_ch_buf;
	register char *source = (yytext_ptr);
	register int number_to_move, i;
	int ret_val;

	if ( (yy_c_buf_p) > &YY_CURRENT_BUFFER_LVALUE->yy_ch_buf[(yy_n_chars) + 1] )
		YY_FATAL_ERROR(
		"fatal flex scanner internal error--end of buffer missed" );

	if ( YY_CURRENT_BUFFER_LVALUE->yy_fill_buffer == 0 )
		{ /* Don't try to fill the buffer, so this is an EOF. */
		if ( (yy_c_buf_p) - (yytext_ptr) - YY_MORE_ADJ == 1 )
			{
			/* We matched a single character, the EOB, so
			 * treat this as a final EOF.
			 */
			return EOB_ACT_END_OF_FILE;
			}

		else
			{
			/* We matched some text prior to the EOB, first
			 * process it.
			 */
			return EOB_ACT_LAST_MATCH;
			}
		}

	/* Try to read more data. */

	/* First move last chars to start of buffer. */
	number_to_move = (int) ((yy_c_buf_p) - (yytext_ptr)) - 1;

	for ( i = 0; i < number_to_move; ++i )
		*(dest++) = *(source++);

	if ( YY_CURRENT_BUFFER_LVALUE->yy_buffer_status == YY_BUFFER_EOF_PENDING )
		/* don't do the read, it's not guaranteed to return an EOF,
		 * just force an EOF
		 */
		YY_CURRENT_BUFFER_LVALUE->yy_n_chars = (yy_n_chars) = 0;

	else
		{
			size_t num_to_read =
			YY_CURRENT_BUFFER_LVALUE->yy_buf_size - number_to_move - 1;

		while ( num_to_read <= 0 )
			{ /* Not enough room in the buffer - grow it. */

			/* just a shorter name for the current buffer */
			YY_BUFFER_STATE b = YY_CURRENT_BUFFER;

			int yy_c_buf_p_offset =
				(int) ((yy_c_buf_p) - b->yy_ch_buf);

			if ( b->yy_is_our_buffer )
				{
				int new_size = b->yy_buf_size * 2;

				if ( new_size <= 0 )
					b->yy_buf_size += b->yy_buf_size / 8;
				else
					b->yy_buf_size *= 2;

				b->yy_ch_buf = (char *)
					/* Include room in for 2 EOB chars. */
					IPV2realloc((void *) b->yy_ch_buf,b->yy_buf_size + 2  );
				}
			else
				/* Can't grow it, we don't own it. */
				b->yy_ch_buf = 0;

			if ( ! b->yy_ch_buf )
				YY_FATAL_ERROR(
				"fatal error - scanner input buffer overflow" );

			(yy_c_buf_p) = &b->yy_ch_buf[yy_c_buf_p_offset];

			num_to_read = YY_CURRENT_BUFFER_LVALUE->yy_buf_size -
						number_to_move - 1;

			}

		if ( num_to_read > YY_READ_BUF_SIZE )
			num_to_read = YY_READ_BUF_SIZE;

		/* Read in more data. */
		YY_INPUT( (&YY_CURRENT_BUFFER_LVALUE->yy_ch_buf[number_to_move]),
			(yy_n_chars), num_to_read );

		YY_CURRENT_BUFFER_LVALUE->yy_n_chars = (yy_n_chars);
		}

	if ( (yy_n_chars) == 0 )
		{
		if ( number_to_move == YY_MORE_ADJ )
			{
			ret_val = EOB_ACT_END_OF_FILE;
			yyrestart( yyin  );
			}

		else
			{
			ret_val = EOB_ACT_LAST_MATCH;
			YY_CURRENT_BUFFER_LVALUE->yy_buffer_status =
				YY_BUFFER_EOF_PENDING;
			}
		}

	else
		ret_val = EOB_ACT_CONTINUE_SCAN;

	(yy_n_chars) += number_to_move;
	YY_CURRENT_BUFFER_LVALUE->yy_ch_buf[(yy_n_chars)] = YY_END_OF_BUFFER_CHAR;
	YY_CURRENT_BUFFER_LVALUE->yy_ch_buf[(yy_n_chars) + 1] = YY_END_OF_BUFFER_CHAR;

	(yytext_ptr) = &YY_CURRENT_BUFFER_LVALUE->yy_ch_buf[0];

	return ret_val;
}

/* yy_get_previous_state - get the state just before the EOB char was reached */

    yy_state_type yyFlexLexer::yy_get_previous_state()
{
	register yy_state_type yy_current_state;
	register char *yy_cp;
    
	yy_current_state = (yy_start);

	for ( yy_cp = (yytext_ptr) + YY_MORE_ADJ; yy_cp < (yy_c_buf_p); ++yy_cp )
		{
		register YY_CHAR yy_c = (*yy_cp ? yy_ec[YY_SC_TO_UI(*yy_cp)] : 1);
		if ( yy_accept[yy_current_state] )
			{
			(yy_last_accepting_state) = yy_current_state;
			(yy_last_accepting_cpos) = yy_cp;
			}
		while ( yy_chk[yy_base[yy_current_state] + yy_c] != yy_current_state )
			{
			yy_current_state = (int) yy_def[yy_current_state];
			if ( yy_current_state >= 28 )
				yy_c = yy_meta[(unsigned int) yy_c];
			}
		yy_current_state = yy_nxt[yy_base[yy_current_state] + (unsigned int) yy_c];
		}

	return yy_current_state;
}

/* yy_try_NUL_trans - try to make a transition on the NUL character
 *
 * synopsis
 *	next_state = yy_try_NUL_trans( current_state );
 */
    yy_state_type yyFlexLexer::yy_try_NUL_trans( yy_state_type yy_current_state )
{
	register int yy_is_jam;
    	register char *yy_cp = (yy_c_buf_p);

	register YY_CHAR yy_c = 1;
	if ( yy_accept[yy_current_state] )
		{
		(yy_last_accepting_state) = yy_current_state;
		(yy_last_accepting_cpos) = yy_cp;
		}
	while ( yy_chk[yy_base[yy_current_state] + yy_c] != yy_current_state )
		{
		yy_current_state = (int) yy_def[yy_current_state];
		if ( yy_current_state >= 28 )
			yy_c = yy_meta[(unsigned int) yy_c];
		}
	yy_current_state = yy_nxt[yy_base[yy_current_state] + (unsigned int) yy_c];
	yy_is_jam = (yy_current_state == 27);

	return yy_is_jam ? 0 : yy_current_state;
}

    void yyFlexLexer::yyunput( int c, register char* yy_bp)
{
	register char *yy_cp;
    
    yy_cp = (yy_c_buf_p);

	/* undo effects of setting up yytext */
	*yy_cp = (yy_hold_char);

	if ( yy_cp < YY_CURRENT_BUFFER_LVALUE->yy_ch_buf + 2 )
		{ /* need to shift things up to make room */
		/* +2 for EOB chars. */
		register int number_to_move = (yy_n_chars) + 2;
		register char *dest = &YY_CURRENT_BUFFER_LVALUE->yy_ch_buf[
					YY_CURRENT_BUFFER_LVALUE->yy_buf_size + 2];
		register char *source =
				&YY_CURRENT_BUFFER_LVALUE->yy_ch_buf[number_to_move];

		while ( source > YY_CURRENT_BUFFER_LVALUE->yy_ch_buf )
			*--dest = *--source;

		yy_cp += (int) (dest - source);
		yy_bp += (int) (dest - source);
		YY_CURRENT_BUFFER_LVALUE->yy_n_chars =
			(yy_n_chars) = YY_CURRENT_BUFFER_LVALUE->yy_buf_size;

		if ( yy_cp < YY_CURRENT_BUFFER_LVALUE->yy_ch_buf + 2 )
			YY_FATAL_ERROR( "flex scanner push-back overflow" );
		}

	*--yy_cp = (char) c;

    if ( c == '\n' ){
        --yylineno;
    }

	(yytext_ptr) = yy_bp;
	(yy_hold_char) = *yy_cp;
	(yy_c_buf_p) = yy_cp;
}

    int yyFlexLexer::yyinput()
{
	int c;
    
	*(yy_c_buf_p) = (yy_hold_char);

	if ( *(yy_c_buf_p) == YY_END_OF_BUFFER_CHAR )
		{
		/* yy_c_buf_p now points to the character we want to return.
		 * If this occurs *before* the EOB characters, then it's a
		 * valid NUL; if not, then we've hit the end of the buffer.
		 */
		if ( (yy_c_buf_p) < &YY_CURRENT_BUFFER_LVALUE->yy_ch_buf[(yy_n_chars)] )
			/* This was really a NUL. */
			*(yy_c_buf_p) = '\0';

		else
			{ /* need more input */
			int offset = (yy_c_buf_p) - (yytext_ptr);
			++(yy_c_buf_p);

			switch ( yy_get_next_buffer(  ) )
				{
				case EOB_ACT_LAST_MATCH:
					/* This happens because yy_g_n_b()
					 * sees that we've accumulated a
					 * token and flags that we need to
					 * try matching the token before
					 * proceeding.  But for input(),
					 * there's no matching to consider.
					 * So convert the EOB_ACT_LAST_MATCH
					 * to EOB_ACT_END_OF_FILE.
					 */

					/* Reset buffer status. */
					yyrestart( yyin );

					/*FALLTHROUGH*/

				case EOB_ACT_END_OF_FILE:
					{
					if ( yywrap(  ) )
						return EOF;

					if ( ! (yy_did_buffer_switch_on_eof) )
						YY_NEW_FILE;
#ifdef __cplusplus
					return yyinput();
#else
					return input();
#endif
					}

				case EOB_ACT_CONTINUE_SCAN:
					(yy_c_buf_p) = (yytext_ptr) + offset;
					break;
				}
			}
		}

	c = *(unsigned char *) (yy_c_buf_p);	/* cast for 8-bit char's */
	*(yy_c_buf_p) = '\0';	/* preserve yytext */
	(yy_hold_char) = *++(yy_c_buf_p);

	if ( c == '\n' )
		   
    yylineno++;
;

	return c;
}

/** Immediately switch to a different input stream.
 * @param input_file A readable stream.
 * 
 * @note This function does not reset the start condition to @c INITIAL .
 */
    void yyFlexLexer::yyrestart( std::istream* input_file )
{
    
	if ( ! YY_CURRENT_BUFFER ){
        yyensure_buffer_stack ();
		YY_CURRENT_BUFFER_LVALUE =
            yy_create_buffer( yyin, YY_BUF_SIZE );
	}

	yy_init_buffer( YY_CURRENT_BUFFER, input_file );
	yy_load_buffer_state(  );
}

/** Switch to a different input buffer.
 * @param new_buffer The new input buffer.
 * 
 */
    void yyFlexLexer::yy_switch_to_buffer( YY_BUFFER_STATE new_buffer )
{
    
	/* TODO. We should be able to replace this entire function body
	 * with
	 *		yypop_buffer_state();
	 *		yypush_buffer_state(new_buffer);
     */
	yyensure_buffer_stack ();
	if ( YY_CURRENT_BUFFER == new_buffer )
		return;

	if ( YY_CURRENT_BUFFER )
		{
		/* Flush out information for old buffer. */
		*(yy_c_buf_p) = (yy_hold_char);
		YY_CURRENT_BUFFER_LVALUE->yy_buf_pos = (yy_c_buf_p);
		YY_CURRENT_BUFFER_LVALUE->yy_n_chars = (yy_n_chars);
		}

	YY_CURRENT_BUFFER_LVALUE = new_buffer;
	yy_load_buffer_state(  );

	/* We don't actually know whether we did this switch during
	 * EOF (yywrap()) processing, but the only time this flag
	 * is looked at is after yywrap() is called, so it's safe
	 * to go ahead and always set it.
	 */
	(yy_did_buffer_switch_on_eof) = 1;
}

    void yyFlexLexer::yy_load_buffer_state()
{
    	(yy_n_chars) = YY_CURRENT_BUFFER_LVALUE->yy_n_chars;
	(yytext_ptr) = (yy_c_buf_p) = YY_CURRENT_BUFFER_LVALUE->yy_buf_pos;
	yyin = YY_CURRENT_BUFFER_LVALUE->yy_input_file;
	(yy_hold_char) = *(yy_c_buf_p);
}

/** Allocate and initialize an input buffer state.
 * @param file A readable stream.
 * @param size The character buffer size in bytes. When in doubt, use @c YY_BUF_SIZE.
 * 
 * @return the allocated buffer state.
 */
    YY_BUFFER_STATE yyFlexLexer::yy_create_buffer( std::istream* file, int size )
{
	YY_BUFFER_STATE b;
    
	b = (YY_BUFFER_STATE) IPV2alloc(sizeof( struct yy_buffer_state )  );
	if ( ! b )
		YY_FATAL_ERROR( "out of dynamic memory in yy_create_buffer()" );

	b->yy_buf_size = size;

	/* yy_ch_buf has to be 2 characters longer than the size given because
	 * we need to put in 2 end-of-buffer characters.
	 */
	b->yy_ch_buf = (char *) IPV2alloc(b->yy_buf_size + 2  );
	if ( ! b->yy_ch_buf )
		YY_FATAL_ERROR( "out of dynamic memory in yy_create_buffer()" );

	b->yy_is_our_buffer = 1;

	yy_init_buffer( b, file );

	return b;
}

/** Destroy the buffer.
 * @param b a buffer created with yy_create_buffer()
 * 
 */
    void yyFlexLexer::yy_delete_buffer( YY_BUFFER_STATE b )
{
    
	if ( ! b )
		return;

	if ( b == YY_CURRENT_BUFFER ) /* Not sure if we should pop here. */
		YY_CURRENT_BUFFER_LVALUE = (YY_BUFFER_STATE) 0;

	if ( b->yy_is_our_buffer )
		IPV2free((void *) b->yy_ch_buf  );

	IPV2free((void *) b  );
}


/* Initializes or reinitializes a buffer.
 * This function is sometimes called more than once on the same buffer,
 * such as during a yyrestart() or at EOF.
 */
    void yyFlexLexer::yy_init_buffer( YY_BUFFER_STATE b, std::istream* file )

{
	int oerrno = errno;
    
	yy_flush_buffer( b );

	b->yy_input_file = file;
	b->yy_fill_buffer = 1;

    /* If b is the current buffer, then yy_init_buffer was _probably_
     * called from yyrestart() or through yy_get_next_buffer.
     * In that case, we don't want to reset the lineno or column.
     */
    if (b != YY_CURRENT_BUFFER){
        b->yy_bs_lineno = 1;
        b->yy_bs_column = 0;
    }

	b->yy_is_interactive = 0;
	errno = oerrno;
}

/** Discard all buffered characters. On the next scan, YY_INPUT will be called.
 * @param b the buffer state to be flushed, usually @c YY_CURRENT_BUFFER.
 * 
 */
    void yyFlexLexer::yy_flush_buffer( YY_BUFFER_STATE b )
{
    	if ( ! b )
		return;

	b->yy_n_chars = 0;

	/* We always need two end-of-buffer characters.  The first causes
	 * a transition to the end-of-buffer state.  The second causes
	 * a jam in that state.
	 */
	b->yy_ch_buf[0] = YY_END_OF_BUFFER_CHAR;
	b->yy_ch_buf[1] = YY_END_OF_BUFFER_CHAR;

	b->yy_buf_pos = &b->yy_ch_buf[0];

	b->yy_at_bol = 1;
	b->yy_buffer_status = YY_BUFFER_NEW;

	if ( b == YY_CURRENT_BUFFER )
		yy_load_buffer_state(  );
}

/** Pushes the new state onto the stack. The new state becomes
 *  the current state. This function will allocate the stack
 *  if necessary.
 *  @param new_buffer The new state.
 *  
 */
void yyFlexLexer::yypush_buffer_state (YY_BUFFER_STATE new_buffer)
{
    	if (new_buffer == NULL)
		return;

	yyensure_buffer_stack();

	/* This block is copied from yy_switch_to_buffer. */
	if ( YY_CURRENT_BUFFER )
		{
		/* Flush out information for old buffer. */
		*(yy_c_buf_p) = (yy_hold_char);
		YY_CURRENT_BUFFER_LVALUE->yy_buf_pos = (yy_c_buf_p);
		YY_CURRENT_BUFFER_LVALUE->yy_n_chars = (yy_n_chars);
		}

	/* Only push if top exists. Otherwise, replace top. */
	if (YY_CURRENT_BUFFER)
		(yy_buffer_stack_top)++;
	YY_CURRENT_BUFFER_LVALUE = new_buffer;

	/* copied from yy_switch_to_buffer. */
	yy_load_buffer_state(  );
	(yy_did_buffer_switch_on_eof) = 1;
}

/** Removes and deletes the top of the stack, if present.
 *  The next element becomes the new top.
 *  
 */
void yyFlexLexer::yypop_buffer_state (void)
{
    	if (!YY_CURRENT_BUFFER)
		return;

	yy_delete_buffer(YY_CURRENT_BUFFER );
	YY_CURRENT_BUFFER_LVALUE = NULL;
	if ((yy_buffer_stack_top) > 0)
		--(yy_buffer_stack_top);

	if (YY_CURRENT_BUFFER) {
		yy_load_buffer_state(  );
		(yy_did_buffer_switch_on_eof) = 1;
	}
}

/* Allocates the stack if it does not exist.
 *  Guarantees space for at least one push.
 */
void yyFlexLexer::yyensure_buffer_stack(void)
{
	int num_to_alloc;
    
	if (!(yy_buffer_stack)) {

		/* First allocation is just for 2 elements, since we don't know if this
		 * scanner will even need a stack. We use 2 instead of 1 to avoid an
		 * immediate realloc on the next call.
         */
		num_to_alloc = 1;
		(yy_buffer_stack) = (struct yy_buffer_state**)IPV2alloc
								(num_to_alloc * sizeof(struct yy_buffer_state*)
								);
		
		memset((yy_buffer_stack), 0, num_to_alloc * sizeof(struct yy_buffer_state*));
				
		(yy_buffer_stack_max) = num_to_alloc;
		(yy_buffer_stack_top) = 0;
		return;
	}

	if ((yy_buffer_stack_top) >= ((yy_buffer_stack_max)) - 1){

		/* Increase the buffer to prepare for a possible push. */
		int grow_size = 8 /* arbitrary grow size */;

		num_to_alloc = (yy_buffer_stack_max) + grow_size;
		(yy_buffer_stack) = (struct yy_buffer_state**)IPV2realloc
								((yy_buffer_stack),
								num_to_alloc * sizeof(struct yy_buffer_state*)
								);

		/* zero only the new slots.*/
		memset((yy_buffer_stack) + (yy_buffer_stack_max), 0, grow_size * sizeof(struct yy_buffer_state*));
		(yy_buffer_stack_max) = num_to_alloc;
	}
}

    void yyFlexLexer::yy_push_state( int new_state )
{
    	if ( (yy_start_stack_ptr) >= (yy_start_stack_depth) )
		{
		yy_size_t new_size;

		(yy_start_stack_depth) += YY_START_STACK_INCR;
		new_size = (yy_start_stack_depth) * sizeof( int );

		if ( ! (yy_start_stack) )
			(yy_start_stack) = (int *) IPV2alloc(new_size  );

		else
			(yy_start_stack) = (int *) IPV2realloc((void *) (yy_start_stack),new_size  );

		if ( ! (yy_start_stack) )
			YY_FATAL_ERROR(
			"out of memory expanding start-condition stack" );
		}

	(yy_start_stack)[(yy_start_stack_ptr)++] = YY_START;

	BEGIN(new_state);
}

    void yyFlexLexer::yy_pop_state()
{
    	if ( --(yy_start_stack_ptr) < 0 )
		YY_FATAL_ERROR( "start-condition stack underflow" );

	BEGIN((yy_start_stack)[(yy_start_stack_ptr)]);
}

    int yyFlexLexer::yy_top_state()
{
    	return (yy_start_stack)[(yy_start_stack_ptr) - 1];
}

#ifndef YY_EXIT_FAILURE
#define YY_EXIT_FAILURE 2
#endif

void yyFlexLexer::LexerError( yyconst char msg[] )
{
    	std::cerr << msg << std::endl;
	exit( YY_EXIT_FAILURE );
}

/* Redefine yyless() so it works in section 3 code. */

#undef yyless
#define yyless(n) \
	do \
		{ \
		/* Undo effects of setting up yytext. */ \
        int yyless_macro_arg = (n); \
        YY_LESS_LINENO(yyless_macro_arg);\
		yytext[yyleng] = (yy_hold_char); \
		(yy_c_buf_p) = yytext + yyless_macro_arg; \
		(yy_hold_char) = *(yy_c_buf_p); \
		*(yy_c_buf_p) = '\0'; \
		yyleng = yyless_macro_arg; \
		} \
	while ( 0 )

/* Accessor  methods (get/set functions) to struct members. */

/*
 * Internal utility routines.
 */

#ifndef yytext_ptr
static void yy_flex_strncpy (char* s1, yyconst char * s2, int n )
{
	register int i;
    	for ( i = 0; i < n; ++i )
		s1[i] = s2[i];
}
#endif

#ifdef YY_NEED_STRLEN
static int yy_flex_strlen (yyconst char * s )
{
	register int n;
    	for ( n = 0; s[n]; ++n )
		;

	return n;
}
#endif

void *IPV2alloc (yy_size_t  size )
{
	return (void *) malloc( size );
}

void *IPV2realloc  (void * ptr, yy_size_t  size )
{
	/* The cast to (char *) in the following accommodates both
	 * implementations that use char* generic pointers, and those
	 * that use void* generic pointers.  It works with the latter
	 * because both ANSI C and C++ allow castless assignment from
	 * any pointer type to void*, and deal with argument conversions
	 * as though doing an assignment.
	 */
	return (void *) realloc( (char *) ptr, size );
}

void IPV2free (void * ptr )
{
	free( (char *) ptr );	/* see IPV2realloc() for (char *) cast */
}

#define YYTABLES_NAME "yytables"

#undef YY_NEW_FILE
#undef YY_FLUSH_BUFFER
#undef yy_set_bol
#undef yy_new_buffer
#undef yy_set_interactive
#undef yytext_ptr
#undef YY_DO_BEFORE_ACTION

#ifdef YY_DECL_IS_OURS
#undef YY_DECL_IS_OURS
#undef YY_DECL
#endif

int
IPV2wrap()
{
  return 1;
}

mpqc-2.3.1/src/lib/util/keyval/ipv2_scan.h0000644001335200001440000000231707452522327017707 0ustar  cljanssusers//
// ipv2_scan.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_keyval_ipv2_scan_h
#define _util_keyval_ipv2_scan_h

namespace sc {

struct ip_string_list_struct {
  char *string;
  struct ip_string_list_struct *p;
  };
typedef struct ip_string_list_struct ip_string_list_t;

}

#endif
mpqc-2.3.1/src/lib/util/keyval/ipv2_scan.ll0000644001335200001440000000557407707524440020100 0ustar  cljanssusers/*
 * ipv2_scan.ll
 *
 * Copyright (C) 1996 Limit Point Systems, Inc.
 *
 * Author: Curtis Janssen 
 * Maintainer: LPS
 *
 * This file is part of the SC Toolkit.
 *
 * The SC Toolkit is free software; you can redistribute it and/or modify
 * it under the terms of the GNU Library General Public License as published by
 * the Free Software Foundation; either version 2, or (at your option)
 * any later version.
 *
 * The SC Toolkit is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU Library General Public License for more details.
 *
 * You should have received a copy of the GNU Library General Public License
 * along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
 * the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
 *
 * The U.S. Government is granted a limited license as per AL 91-7.
 */
%option c++ prefix="IPV2" yylineno

%{

#if !defined(SUN4)
#include 
#endif

#include 
#include 
#include 

using namespace sc;

#define YY_NO_UNISTD_H
extern "C" int IPV2wrap();

#ifndef yywrap
#  define yywrap IPV2wrap
#endif

%}
string  [A-Za-z0-9_\.*+-/]*
qstring \"[^"\n]+\"
%%
"##"            { return T_CONCAT; }
{string}        { int strlenyytext = strlen(yytext);
                  if (strlenyytext==1) {
                    if (yytext[0]=='*') return '*';
                    if (yytext[0]=='/') return '/';
                    if (yytext[0]=='-') return '-';
                    if (yytext[0]=='+') return '+';
                    }
                  yylval.str = (char *)malloc(strlenyytext+1);
                  if (!yylval.str) {
                    ExEnv::errn() << "IPV2: {string} rule: malloc failed" << endl;
                    abort();
                    }
                  strcpy(yylval.str,yytext);
                  return(T_STRING);
                  }
{qstring}       { yylval.str = (char *)malloc(strlen(yytext));
                  if (!yylval.str) {
                    ExEnv::errn() << "IPV2: {qstring} rule: malloc failed" << endl;
                    abort();
                    }
                  strcpy(yylval.str,&yytext[1]);
                  yylval.str[strlen(yylval.str)-1] = '\0';
                  return(T_QUOTED_STRING);
                  }
[ \t]+          ; 
%.*$            ;
[\n\r\f]        ;
"("             { return(T_KEYWORD_LEFT); }
")"             { return(T_KEYWORD_RIGHT); }
"["             { return(T_ARRAY_LEFT); }
"]"             { return(T_ARRAY_RIGHT); }
"{"             { return(T_TABLE_LEFT); }
"}"             { return(T_TABLE_RIGHT); }
[,<>;=:\$]      { return((int) yytext[0]); }
.               { ExEnv::errn()<<"IPV2: Illegal character: \""<
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

extern "C" {
#include 
#include 
#include 
}

#include 

#include 
#include 

using namespace std;
using namespace sc;

////////////////////////////////////////////////////////////////////////
// KeyVal

KeyVal::KeyVal() :
  errcod(OK),
  verbose_(0)
{
}

KeyVal::~KeyVal()
{
}

const char* KeyVal::errormsg(KeyValError err)
  {
  const char* msg1 = "No problem.";
  const char* msg2 = "The keyword was not found.";
  const char* msg3 = "The requested operation failed.";
  const char* msg4 = "The datum is not of the appropiate type.";
  const char* msg5 = "The keyword has no value.";
  const char* invalid = "The KeyValError is invalid.";
  if      (err == OK             ) return msg1;
  else if (err == UnknownKeyword ) return msg2;
  else if (err == OperationFailed) return msg3;
  else if (err == WrongType      ) return msg4;
  else if (err == HasNoValue     ) return msg5;
  else return invalid;
  }
int KeyVal::key_count(const char* key)
  {
  int i=0;
  while(exists(key,i)) i++;
  if (i!=0) seterror(OK);
  return i;
  }

double
KeyVal::key_doublevalue(const char* key, const KeyValValue& def)
{
  Ref val(key_value(key,def));
  double result;
  if (val.nonnull()) {
      seterror(val->doublevalue(result));
    }
  else {
      KeyValValue::KeyValValueError err = def.doublevalue(result);
      if (error() == OK) seterror(err);
    }
  return result;
}
int
KeyVal::key_booleanvalue(const char* key, const KeyValValue& def)
{
  Ref val(key_value(key,def));
  int result;
  if (val.nonnull()) {
      seterror(val->booleanvalue(result));
    }
  else {
      KeyValValue::KeyValValueError err = def.booleanvalue(result);
      if (error() == OK) seterror(err);
    }
  return result;
}
int
KeyVal::key_intvalue(const char* key, const KeyValValue& def)
{
  Ref val(key_value(key,def));
  int result;
  if (val.nonnull()) {
      seterror(val->intvalue(result));
    }
  else {
      KeyValValue::KeyValValueError err = def.intvalue(result);
      if (error() == OK) seterror(err);
    }
  return result;
}
size_t
KeyVal::key_sizevalue(const char* key, const KeyValValue& def)
{
  Ref val(key_value(key,def));
  size_t result;
  if (val.nonnull()) {
      seterror(val->sizevalue(result));
    }
  else {
      KeyValValue::KeyValValueError err = def.sizevalue(result);
      if (error() == OK) seterror(err);
    }
  return result;
}
float
KeyVal::key_floatvalue(const char* key, const KeyValValue& def)
{
  Ref val(key_value(key,def));
  float result;
  if (val.nonnull()) {
      seterror(val->floatvalue(result));
    }
  else {
      KeyValValue::KeyValValueError err = def.floatvalue(result);
      if (error() == OK) seterror(err);
    }
  return result;
}
char
KeyVal::key_charvalue(const char* key, const KeyValValue& def)
{
  Ref val(key_value(key,def));
  char result;
  if (val.nonnull()) {
      seterror(val->charvalue(result));
    }
  else {
      KeyValValue::KeyValValueError err = def.charvalue(result);
      if (error() == OK) seterror(err);
    }
  return result;
}
char*
KeyVal::key_pcharvalue(const char* key, const KeyValValue& def)
{
  Ref val(key_value(key,def));
  const char* result;
  if (val.nonnull()) {
      seterror(val->pcharvalue(result));
    }
  else {
      KeyValValue::KeyValValueError err = def.pcharvalue(result);
      if (error() == OK) seterror(err);
    }
  if (result) return strcpy(new char[strlen(result)+1], result);
  else return 0;
}
std::string
KeyVal::key_stringvalue(const char* key, const KeyValValue& def)
{
  Ref val(key_value(key,def));
  std::string result;
  if (val.nonnull()) {
      seterror(val->stringvalue(result));
    }
  else {
      KeyValValue::KeyValValueError err = def.stringvalue(result);
      if (error() == OK) seterror(err);
    }
  return result;
}
Ref
KeyVal::key_describedclassvalue(const char* key, const KeyValValue& def)
{
  Ref val(key_value(key,def));
  Ref result;
  if (val.nonnull()) {
      seterror(val->describedclassvalue(result));
      val = 0; // fix for gcc 2.7.0 bug
    }
  else {
      KeyValValue::KeyValValueError err = def.describedclassvalue(result);
      if (error() == OK) seterror(err);
    }
  return result;
}

int
KeyVal::exists(const char*key)
{
  return key_exists(key);
}
int
KeyVal::count(const char*key)
{
  return key_count(key);
}
Ref
KeyVal::value(const char*key,const KeyValValue &def)
{
  return key_value(key,def);
}
int
KeyVal::booleanvalue(const char*key,const KeyValValue& def)
{
  return key_booleanvalue(key,def);
}
double
KeyVal::doublevalue(const char*key,const KeyValValue& def)
{
  return key_doublevalue(key,def);
}
float
KeyVal::floatvalue(const char*key,const KeyValValue& def)
{
  return key_floatvalue(key,def);
}
char
KeyVal::charvalue(const char*key,const KeyValValue& def)
{
  return key_charvalue(key,def);
}
int
KeyVal::intvalue(const char*key,const KeyValValue& def)
{
  return key_intvalue(key,def);
}
size_t
KeyVal::sizevalue(const char*key,const KeyValValue& def)
{
  return key_sizevalue(key,def);
}
char*
KeyVal::pcharvalue(const char*key,const KeyValValue& def)
{
  return key_pcharvalue(key,def);
}
std::string
KeyVal::stringvalue(const char*key,const KeyValValue& def)
{
  return key_stringvalue(key,def);
}
Ref
KeyVal::describedclassvalue(const char*key,const KeyValValue& def)
{
  return key_describedclassvalue(key,def);
}

static void getnewkey(char*newkey,const char*key,int n1)
  {
  if (key) sprintf(newkey,"%s:%d",key,n1);
  else sprintf(newkey,"%d",n1);
  }

static void getnewkey(char*newkey,const char*key,int n1,int n2)
  {
  if (key) sprintf(newkey,"%s:%d:%d",key,n1,n2);
  else  sprintf(newkey,"%d:%d",n1,n2);
  }

//static void getnewkey(char*newkey,const char*key,int n1,int n2,int n3)
//  {
//  if (key) sprintf(newkey,"%s:%d:%d:%d",key,n1,n2,n3);
//  else sprintf(newkey,"%d:%d:%d",n1,n2,n3);
//  }

//static void getnewkey(char*newkey,const char*key,int n1,int n2,int n3,int n4)
//  {
//  if (key) sprintf(newkey,"%s:%d:%d:%d:%d",key,n1,n2,n3,n4);
//  else  sprintf(newkey,"%d:%d:%d:%d",n1,n2,n3,n4);
//  }

// For vectors:
int KeyVal::exists(const char* key,int n1)
  {
  char newkey[MaxKeywordLength];
  getnewkey(newkey,key,n1);
  return key_exists(newkey);
  }
int KeyVal::count(const char* key,int n1)
  {
  char newkey[MaxKeywordLength];
  getnewkey(newkey,key,n1);
  return key_count(newkey);
  }
double KeyVal::doublevalue(const char* key,int n1,const KeyValValue& def)
  {
  char newkey[MaxKeywordLength];
  getnewkey(newkey,key,n1);
  return key_doublevalue(newkey,def);
  }
float KeyVal::floatvalue(const char* key,int n1,const KeyValValue& def)
  {
  char newkey[MaxKeywordLength];
  getnewkey(newkey,key,n1);
  return key_floatvalue(newkey,def);
  }
char KeyVal::charvalue(const char* key,int n1,const KeyValValue& def)
  {
  char newkey[MaxKeywordLength];
  getnewkey(newkey,key,n1);
  return key_charvalue(newkey,def);
  }
int KeyVal::intvalue(const char* key,int n1,const KeyValValue& def)
  {
  char newkey[MaxKeywordLength];
  getnewkey(newkey,key,n1);
  return key_intvalue(newkey,def);
  }
size_t KeyVal::sizevalue(const char* key,int n1,const KeyValValue& def)
  {
  char newkey[MaxKeywordLength];
  getnewkey(newkey,key,n1);
  return key_sizevalue(newkey,def);
  }
int KeyVal::booleanvalue(const char* key,int n1,const KeyValValue& def)
  {
  char newkey[MaxKeywordLength];
  getnewkey(newkey,key,n1);
  return key_booleanvalue(newkey,def);
  }
char* KeyVal::pcharvalue(const char* key,int n1,const KeyValValue& def)
  {
  char newkey[MaxKeywordLength];
  getnewkey(newkey,key,n1);
  return key_pcharvalue(newkey,def);
  }
std::string KeyVal::stringvalue(const char* key,int n1,const KeyValValue& def)
  {
  char newkey[MaxKeywordLength];
  getnewkey(newkey,key,n1);
  return key_stringvalue(newkey,def);
  }
Ref KeyVal::describedclassvalue(const char* key,int n1,
                                              const KeyValValue& def)
  {
  char newkey[MaxKeywordLength];
  getnewkey(newkey,key,n1);
  return key_describedclassvalue(newkey,def);
  }

// For arrays:
int KeyVal::exists(const char* key,int n1,int n2)
  {
  char newkey[MaxKeywordLength];
  getnewkey(newkey,key,n1,n2);
  return key_exists(newkey);
  }
int KeyVal::count(const char* key,int n1,int n2)
  {
  char newkey[MaxKeywordLength];
  getnewkey(newkey,key,n1,n2);
  return key_count(newkey);
  }
double KeyVal::doublevalue(const char* key,int n1,int n2,
                           const KeyValValue& def)
  {
  char newkey[MaxKeywordLength];
  getnewkey(newkey,key,n1,n2);
  return key_doublevalue(newkey,def);
  }
float KeyVal::floatvalue(const char* key,int n1,int n2,
                         const KeyValValue& def)
  {
  char newkey[MaxKeywordLength];
  getnewkey(newkey,key,n1,n2);
  return key_floatvalue(newkey,def);
  }
char KeyVal::charvalue(const char* key,int n1,int n2,
                       const KeyValValue& def)
  {
  char newkey[MaxKeywordLength];
  getnewkey(newkey,key,n1,n2);
  return key_charvalue(newkey,def);
  }
int KeyVal::intvalue(const char* key,int n1,int n2,
                     const KeyValValue& def)
  {
  char newkey[MaxKeywordLength];
  getnewkey(newkey,key,n1,n2);
  return key_intvalue(newkey,def);
  }
size_t KeyVal::sizevalue(const char* key,int n1,int n2,
                         const KeyValValue& def)
  {
  char newkey[MaxKeywordLength];
  getnewkey(newkey,key,n1,n2);
  return key_sizevalue(newkey,def);
  }
int KeyVal::booleanvalue(const char* key,int n1,int n2,
                         const KeyValValue& def)
  {
  char newkey[MaxKeywordLength];
  getnewkey(newkey,key,n1,n2);
  return key_booleanvalue(newkey,def);
  }
char* KeyVal::pcharvalue(const char* key,int n1,int n2,
                         const KeyValValue& def)
  {
  char newkey[MaxKeywordLength];
  getnewkey(newkey,key,n1,n2);
  return key_pcharvalue(newkey,def);
  }
std::string KeyVal::stringvalue(const char* key,int n1,int n2,
                                const KeyValValue& def)
  {
  char newkey[MaxKeywordLength];
  getnewkey(newkey,key,n1,n2);
  return key_stringvalue(newkey,def);
  }
Ref KeyVal::describedclassvalue(const char* key,int n1,int n2,
                                              const KeyValValue& def)
  {
  char newkey[MaxKeywordLength];
  getnewkey(newkey,key,n1,n2);
  return key_describedclassvalue(newkey,def);
  }

// new and improved for the intel, we can once again use va_arg(), so the
// 12 arg limit is gone.  Unfortunately we can't use new here, so the vals
// array is hardwired to 80.  That should suffice in the foreseeable future
//
#define getnewvakey(newkey,key,narg) \
  strcpy(newkey,key); \
  if(narg!=0) { \
    int vals[80]; \
    if(narg > 80) { \
        ExEnv::errn() << "keyval.cc: getnewvakey: too many varargs...sorry" << endl; \
        exit(1); \
      } \
    va_start(args,narg); \
    int i; \
    for(i=0; i < narg; i++) \
      vals[i] = va_arg(args,int); \
    va_end(args); \
    for(i=0; i < narg; i++)  \
      sprintf((newkey+strlen(newkey)),":%d",vals[i]); \
    }

// For all else:
int KeyVal::Va_exists(const char* key,int narg,...)
  {
  va_list args;
  char newkey[MaxKeywordLength];
  getnewvakey(newkey,key,narg);
  return key_exists(newkey);
  }
int KeyVal::Va_count(const char* key,int narg,...)
  {
  va_list args;
  char newkey[MaxKeywordLength];
  getnewvakey(newkey,key,narg);
  return key_count(newkey);
  }
double KeyVal::Va_doublevalue(const char* key,int narg,...)
  {
  va_list args;
  char newkey[MaxKeywordLength];
  getnewvakey(newkey,key,narg);
  return key_doublevalue(newkey,KeyValValuedouble());
  }
float KeyVal::Va_floatvalue(const char* key,int narg,...)
  {
  va_list args;
  char newkey[MaxKeywordLength];
  getnewvakey(newkey,key,narg);
  return key_floatvalue(newkey,KeyValValuefloat());
  }
char KeyVal::Va_charvalue(const char* key,int narg,...)
  {
  va_list args;
  char newkey[MaxKeywordLength];
  getnewvakey(newkey,key,narg);
  return key_charvalue(newkey,KeyValValuechar());
  }
int KeyVal::Va_intvalue(const char* key,int narg,...)
  {
  va_list args;
  char newkey[MaxKeywordLength];
  getnewvakey(newkey,key,narg);
  return key_intvalue(newkey,KeyValValueint());
  }
size_t KeyVal::Va_sizevalue(const char* key,int narg,...)
  {
  va_list args;
  char newkey[MaxKeywordLength];
  getnewvakey(newkey,key,narg);
  return key_sizevalue(newkey,KeyValValuesize());
  }
char* KeyVal::Va_pcharvalue(const char* key,int narg,...)
  {
  va_list args;
  char newkey[MaxKeywordLength];
  getnewvakey(newkey,key,narg);
  return key_pcharvalue(newkey,KeyValValuepchar());
  }
std::string KeyVal::Va_stringvalue(const char* key,int narg,...)
  {
  va_list args;
  char newkey[MaxKeywordLength];
  getnewvakey(newkey,key,narg);
  return key_stringvalue(newkey,KeyValValuestring());
  }
Ref KeyVal::Va_describedclassvalue(const char* key,int narg,...)
  {
  va_list args;
  char newkey[MaxKeywordLength];
  getnewvakey(newkey,key,narg);
  return key_describedclassvalue(newkey,KeyValValueRefDescribedClass());
  }

void KeyVal::errortrace(ostream&fp)
{
  fp << indent << "KeyVal: error: \"" << errormsg() << "\"" << endl;
}

void KeyVal::dump(ostream&fp)
{
  fp << indent << "KeyVal: error: \"" << errormsg() << "\"" << endl;
}

void KeyVal::print_unseen(ostream&fp)
{
  fp << indent << "(this keyval does not record unread variables)" << endl;
}

int KeyVal::have_unseen()
{
  return -1;
}

void
KeyVal::seterror(KeyValValue::KeyValValueError e)
{
  if (e == KeyValValue::OK) {
      seterror(KeyVal::OK);
    }
  else if (e == KeyValValue::WrongType) {
      seterror(KeyVal::WrongType);
    }
  else {
      // shouldn't get here
      seterror(KeyVal::OperationFailed);
    }
}

// here are some inline candidates that are here for now because
// they were making executables big
void
KeyVal::seterror(KeyValError err)
{
  errcod = err;
}

int
KeyVal::exists(int i)
{
  return exists((const char*)0,i);
}

int
KeyVal::count(int i)
{
  return count((const char*)0,i);
}

int
KeyVal::booleanvalue(int i,const KeyValValue& def)
{
  return booleanvalue((const char*)0,i,def);
}

double
KeyVal::doublevalue(int i,const KeyValValue& def)
{
  return doublevalue((const char*)0,i,def);
}

float
KeyVal::floatvalue(int i,const KeyValValue& def)
{
  return floatvalue((const char*)0,i,def);
}

char
KeyVal::charvalue(int i,const KeyValValue& def)
{
  return charvalue((const char*)0,i,def);
}

int
KeyVal::intvalue(int i,const KeyValValue& def)
{
  return intvalue((const char*)0,i,def);
}

size_t
KeyVal::sizevalue(int i,const KeyValValue& def)
{
  return sizevalue((const char*)0,i,def);
}

char*
KeyVal::pcharvalue(int i,const KeyValValue& def)
{
  return pcharvalue((const char*)0,i,def);
}

std::string
KeyVal::stringvalue(int i,const KeyValValue& def)
{
  return stringvalue((const char*)0,i,def);
}

Ref
KeyVal::describedclassvalue(int i,const KeyValValue& def)
{
  return describedclassvalue((const char*)0,i,def);
}

int
KeyVal::exists(int i,int j)
{
  return exists((const char*)0,i,j);
}

int
KeyVal::count(int i,int j)
{
  return count((const char*)0,i,j);
}

int
KeyVal::booleanvalue(int i,int j,const KeyValValue& def)
{
  return booleanvalue((const char*)0,i,j,def);
}

double
KeyVal::doublevalue(int i,int j,const KeyValValue& def)
{
  return doublevalue((const char*)0,i,j,def);
}

float
KeyVal::floatvalue(int i,int j,const KeyValValue& def)
{
  return floatvalue((const char*)0,i,j,def);
}

char
KeyVal::charvalue(int i,int j,const KeyValValue& def)
{
  return charvalue((const char*)0,i,j,def);
}

int
KeyVal::intvalue(int i,int j,const KeyValValue& def)
{
  return intvalue((const char*)0,i,j,def);
}

size_t
KeyVal::sizevalue(int i,int j,const KeyValValue& def)
{
  return sizevalue((const char*)0,i,j,def);
}

char*
KeyVal::pcharvalue(int i,int j,const KeyValValue& def)
{
  return pcharvalue((const char*)0,i,j,def);
}

std::string
KeyVal::stringvalue(int i,int j,const KeyValValue& def)
{
  return stringvalue((const char*)0,i,j,def);
}

Ref
KeyVal::describedclassvalue(int i,int j,const KeyValValue& def)
{
  return describedclassvalue((const char*)0,i,j,def);
}

KeyVal::KeyValError
KeyVal::error()
{
  return errcod;
}

const char*
KeyVal::errormsg()
{
  return errormsg(errcod);
}
mpqc-2.3.1/src/lib/util/keyval/keyval.dox0000644001335200001440000002103710277731156017662 0ustar  cljanssusers
/** \page keyval The KeyVal Library

The KeyVal class provides a means for users to associate keywords with
values.  ParsedKeyVal is a specialization of KeyVal that permits
keyword/value associations in text such as an input file or a command line
string.

The package is flexible enough to allow complex structures and arrays as
well as objects to be read from an input file.


    
  
  •  \ref keyvalass
  
  •  \ref keyvalgroup
  
  •  \ref keyvalarray
  
  •  \ref keyvaltab
  
  •  \ref keyvalexp
  
  •  \ref keyvalobj



\section keyvalass Assignment

As an example of the use of ParsedKeyVal, consider the following
input:

x_coordinate = 1.0
y_coordinate = 2.0
x_coordinate = 3.0


Two assignements will be made.  The keyword x_coordinate will be
associated with the value 1.0 and the keyword y_coordinate
will be assigned to 2.0.  The third line in the above input
will have no effect since x_coordinate was assigned previously.

\section keyvalgroup Keyword Grouping

Lets imagine that we have a program which needs to read in the
characteristics of animals.  There are lots of animals so it might be
nice to catagorize them by their family.  Here is a sample format for
such an input file:

reptile: (
  alligator: (
    legs = 4
    extinct = no
    )
  python: (
    legs = 0
    extinct = no
    )
  )
bird: (
  owl: (
    flys = yes
    extinct = no
    )
  )



This sample illustrates the use of keyword = value
assignments and the keyword grouping operators ( and ).
The keywords in this example are

reptile:alligator:legs
reptile:alligator:extinct
reptile:alligator:legs
reptile:python:size
reptile:python:extinct
bird:owl:flys
bird:owl:extinct



The :'s occuring in these keywords break the keywords into
smaller logical units called keyword segments.  The sole purpose of this
is to allow persons writing input files to group the input into easy to
read sections.  In the above example there are two main sections, the
reptile section and the bird section.  The reptile section takes the
form reptile : ( keyword = value
assignments ).  Each of the keywords found between the
parentheses has the reptile: prefix attached to it.  Within each
of these sections further keyword groupings can be used, as many and as
deeply nested as the user wants.

Keyword grouping is also useful when you need many different programs to
read from the same input file.  Each program can be assigned its own
unique section.

\section keyvalarray Array Construction

Input for an array is specified in the input by forming a keyword
group.  The name of the group is the name of the array and the
grouped keywords are the integers \f$i\f$, such that \f$0 \leq i < n\f$, where \f$n\f$
is the number of elements in the array.  For example, an array, called
array, of length 3 could be given as follows:

array: (
  0 = 5.4
  1 = 8.9
  2 = 3.7
  )


The numbers 0, 1, and 2 in this example are keyword
segments which serve as indices of array.  However, this syntax
is somewhat awkward and array construction operators have been provided
to simplify the input for this case.  The following input is equivalent
to the above input:

array = [ 5.4 8.9 3.7 ]



More complex arrays than this can be imagined.  Suppose an array of
complex numbers is needed.  For example the input

carray: (
  0: ( r = 1.0  i = 0.0 )
  1: ( r = 0.0  i = 1.0 )
  )


could be written as

carray: [
  (r = 1.0 i = 0.0)
  (r = 0.0 i = 1.0)
  ]


which looks a bit nicer than the example without array construction
operators.

Furthermore, the array construction operators can be nested in about
every imaginable way.  This allows multidimensional arrays of
complicated data to be represented.  Here is an example of
input for a lower triangular array:

ltriarray = [ [ 5.4  ]
              [ 0.0 2.8 ]
              [ 0.1 0.0 3.7 ] ]



\section keyvaltab Table Construction

Although the array construction operators will suit
most requirements for enumerated lists of data, in some cases the input can
still look ugly.  This can, in some cases, be fixed with the table
construction operators, { and }.

Suppose a few long vectors of the same length are needed and the data in
the ith element of each array is related or somehow belong
together.  If the arrays are so long that the width of a page is
exceeded, then data that should be seen next to each other are no longer
adjacent.  The way this problem can be fixed is to arrange the data
vertically side by side rather than horizontally.  The table
construction operators allows the user to achieve this in a very simple
manner.

balls: (
  color    = [  red      blue     red   ]
  diameter = [   12       14       11   ]
  material = [  rubber  vinyl   plastic ]
  bounces  = [  yes      no       no    ]
  coordinate = [[ 0.0  0.0  0.0]
                [ 1.0  2.0 -1.0]
                [ 1.0 -1.0  1.0]]
  )


can be written

balls: (
  { color diameter material bounces     coordinate} =
  {  red     12    rubber    yes     [ 0.0  0.0  0.0]
     blue    14    vinyl     no      [ 1.0  2.0 -1.0]
     red     11    plastic   no      [ 1.0 -1.0  1.0] }
  )


The length and width of the table can be anything the user desires.


Value Substitution


Occasionally, a user may need to repeat some value several times in an
input file.  If the value must be changed, it would be nice to only
change the value in one place.  The value substitution feature of
ParsedKeyVal allows the user to do this.  Any place a value can
occur the user can place a $.  Following this a keyword must be
given.  This keyword must have been assigned before the attempt is made
to use its value in a value substitution.

Here is an example illustrating most of the variable substition
features:

default:linewidth = 130
testsub: (
  ke: (
    ke_1 = 1
    ke_2 = 2
    ke_3: (
      ke_31 = 31
      ke_32 = 32
      )
    )
  kx = $ke
  r1 = 3.0
  r2 = $r1
  linewidth = $:default:linewidth
  )


is the same as specifying

testsub: (
  ke: (
    ke_1 = 1
    ke_3: (
      ke_31 = 31
      ke_32 = 32
      )
    ke_2 = 2
    )
  linewidth = 130
  r2 = 3.0
  r1 = 3.0
  kx: (
    ke_1 = 1
    ke_2 = 2
    ke_3: (
      ke_31 = 31
      ke_32 = 32
      )
    )
  )


It can be seen from this that value substitution can result in entire
keyword segment hierarchies being copied, as well as simple
substitutions.

\section keyvalexp Expression Evaluation

Suppose your program requires several parameters x1, x2,
and x3.  Furthermore, suppose that their ratios remain fixed for
all the runs of the program that you desire.  It would be best to
specify some scale factor in the input that would be the only thing that
has to be changed from run to run.  If you don't want to or cannot
modify the program, then this can be done directly with
ParsedKeyVal as follows

scale = 1.234
x1 = ( $:scale *  1.2 )
x2 = ( $:scale *  9.2 )
x3 = ( $:scale * -2.0 )


So we see that to the right of the ``='' the characters
``('' and ``)'' are the expression construction operators.
This is in contrast to their function when they are to the left of the
``='', where they are the keyword grouping operators.

The expression must be binary and the data is all converted
to double.  If you use the expression construction operators to produce
data that the program expects to be integer, you will certainly get the
wrong answers (unless the desired value happens to be zero).

\section keyvalobj Objects

An instance of an object can be specified by surrounding it's
classname with the ``<'' and ``>'' operators immediately
after the keyword naming the data.

A pointer to a single object can be associated with multiple keywords by
using value substitution.
This is accomplished by holding references to all objects once they are
read in.

Consider a linked list class, A, which reads from the keyword
next a reference to an object of class A.  Input for such an
object, read from keyword a1, follows:

a1\: (
    next\: (
        next\: (
            bdata = 4
            next\:()
            )
        )
    )
a2 = $:a1



The a1 list would contain two A objects followed by a
B object followed by another A object.  The a2 list
refers to exactly the same object as a1 (not a copy of
a1).

*/
mpqc-2.3.1/src/lib/util/keyval/keyval.h0000644001335200001440000005470310307217370017314 0ustar  cljanssusers//
// keyval.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_keyval_keyval_h
#define _util_keyval_keyval_h
#ifdef __GNUG__
#pragma interface
#endif

#include 
#include 
#include 

#include 
#include 
#include 

#include 
#include 

namespace sc {

/**
 The KeyVal class is designed to simplify the process of allowing
 a user to specify keyword/value associations to a C++ program.  A
 flexible input style and ease of use for the programmer is achieved with
 this method.  Keywords are represented by null terminated character arrays.
 The keywords are organized hierarchially, in a manner similar to the way
 that many file systems are organized.  One character is special,
 ":", which is used to separate the various hierarchial labels,
 which are referred to as "segments", in the keyword.

 A convention for specifying arrays is provided by KeyVal.  Each
 index of the array is given by appending a segment containing the
 character representation of the index.  Thus, "array:3:4" would be
 a the keyword corresponding to fourth row and fifth column of
 "array", since indexing starts at zero.

 To allow the KeyVal class to have associations that can represent
 data for classes, the keyword can be associated with a class as well as
 a value.  This permits polymorphic data to be unambiguously represented
 by keyword/value associations.  Most use of KeyVal need not be
 concerned with this.
*/
class KeyVal: public RefCount {
    // these classes need to directly access the key_value member
    friend class AggregateKeyVal;
    friend class PrefixKeyVal;
  public:
    enum {MaxKeywordLength = 256};
    enum KeyValError { OK, HasNoValue, WrongType,
                       UnknownKeyword, OperationFailed };
  private:
    KeyValError errcod;
    // do not allow a copy constructor or assignment
    KeyVal(const KeyVal&);
    void operator=(const KeyVal&);
  protected:
    int verbose_;

    KeyVal();

    /// Set the current error condition.
    void seterror(KeyValError err);
    /// Set the current error condition.
    void seterror(KeyValValue::KeyValValueError err);

    /// Ultimately called by exists.
    virtual int    key_exists(const char*) = 0;
    /// Ultimately called by count.
    virtual int    key_count(const char* =0);
    /// Ultimately called by value.
    virtual Ref key_value(const char*,
                                     const KeyValValue& def) = 0;
    /// Ultimately called by booleanvalue.
    virtual int    key_booleanvalue(const char*,const KeyValValue& def);
    /// Ultimately called by doublevalue.
    virtual double key_doublevalue(const char* key,const KeyValValue& def);
    /// Ultimately called by floatvalue.
    virtual float  key_floatvalue(const char* key,const KeyValValue& def);
    /// Ultimately called by charvalue.
    virtual char   key_charvalue(const char* key,const KeyValValue& def);
    /// Ultimately called by intvalue.
    virtual int    key_intvalue(const char* key,const KeyValValue& def);
    /// Ultimately called by sizevalue.
    virtual size_t key_sizevalue(const char* key,const KeyValValue& def);
    /// Ultimately called by pcharvalue.
    virtual char*  key_pcharvalue(const char* key,const KeyValValue& def);
    /// Ultimately called by stringvalue.
    virtual std::string key_stringvalue(const char* key,
                                        const KeyValValue& def);
    /// Ultimately called by describedclassvalue.
    virtual Ref key_describedclassvalue(const char* key,
                                                      const KeyValValue& def);

  public:
    virtual ~KeyVal();

    // For nonindexed things.   If a subclass defines one of these,
    // then the overloaded functions will be hidden.  The key_... functions
    // should be overridden instead.

    /** This takes as its only argument a keyword.
        Returns 1 if the keyword has a value and 0 otherwise. */
    int    exists(const char*);
    /** If the value of a keyword is an array, then return its length.
        If no arguments are given then the top level will be checked to
        see if it is an array and, if so, the number of elements will be
        counted. */
    int    count(const char* =0);
    /// Return the value associated with the keyword.
    Ref value(const char* = 0,
                         const KeyValValue& def=KeyValValue());
    /// Returns the boolean value (0 = false, 1 = true) of key.
    int    booleanvalue(const char* key = 0,
                        const KeyValValue& def=KeyValValueboolean());
    /// Returns the double value of key.
    double doublevalue(const char* key = 0,
                       const KeyValValue& def=KeyValValuedouble());
    /// Returns the float value of key.
    float  floatvalue(const char* key = 0,
                      const KeyValValue& def=KeyValValuefloat());
    /// Returns the char value of key.
    char   charvalue(const char* key = 0,
                     const KeyValValue& def=KeyValValuechar());
    /// Returns the int value of key.
    int    intvalue(const char* key = 0,
                    const KeyValValue& def=KeyValValueint());
    /// Returns the size_t value of key.
    size_t sizevalue(const char* key = 0,
                     const KeyValValue& def=KeyValValuesize());
    /** Returns a copy of the string representation of the key's
        value. Storage for the copy is obtained with new. */
    char*  pcharvalue(const char* key = 0,
                      const KeyValValue& def=KeyValValuepchar());
    /** Returns a string representation of the key's value. */
    std::string stringvalue(const char* key = 0,
                            const KeyValValue& def=KeyValValuestring());
    /// Returns a reference to an object of type DescribedClass.
    Ref describedclassvalue(const char* key = 0,
                     const KeyValValue& def=KeyValValueRefDescribedClass());

    /** @name Reading Vectors.
        These members correspond to the above members, but take
        an additional integer argument, i, which is a vector index.
        This is equivalent to getting a value for a keyword named
        "key:i".  The routines that do not take
        key arguments get the value for the keyword named "i".
     */
    //@{
    int    exists(const char* key,int i);
    int    count(const char* key,int i);
    int    booleanvalue(const char* key,int i,
                        const KeyValValue& def=KeyValValueboolean());
    double doublevalue(const char* key,int i,
                       const KeyValValue& def=KeyValValuedouble());
    float  floatvalue(const char* key,int i,
                      const KeyValValue& def=KeyValValuefloat());
    char   charvalue(const char* key,int i,
                     const KeyValValue& def=KeyValValuechar());
    int    intvalue(const char* key,int i,
                    const KeyValValue& def=KeyValValueint());
    size_t sizevalue(const char* key,int i,
                     const KeyValValue& def=KeyValValuesize());
    char*  pcharvalue(const char* key,int i,
                      const KeyValValue& def=KeyValValuepchar());
    std::string stringvalue(const char* key,int i,
                            const KeyValValue& def=KeyValValuestring());
    Ref describedclassvalue(const char* key,int,
                     const KeyValValue& def=KeyValValueRefDescribedClass());

    int    exists(int i);
    int    count(int i);
    int    booleanvalue(int i,
                        const KeyValValue& def=KeyValValueboolean());
    double doublevalue(int i,
                       const KeyValValue& def=KeyValValuedouble());
    float  floatvalue(int i,
                      const KeyValValue& def=KeyValValuefloat());
    char   charvalue(int i,
                     const KeyValValue& def=KeyValValuechar());
    int    intvalue(int i,
                    const KeyValValue& def=KeyValValueint());
    size_t sizevalue(int i,
                     const KeyValValue& def=KeyValValuesize());
    char*  pcharvalue(int i,
                      const KeyValValue& def=KeyValValuepchar());
    std::string stringvalue(int i,
                            const KeyValValue& def=KeyValValuestring());
    Ref describedclassvalue(int i,
                     const KeyValValue& def=KeyValValueRefDescribedClass());
    //@}

    /** @name Reading 2D Arrays.
        These members correspond to the above members, but take additional
        integer arguments, i and j, which is an array index.  This is
        equivalent to getting a value for a keyword named
        "key:i:j".  The routines that do not take key
        arguments get the value for the keyword named "i:j".  */
    //@{
    int    exists(const char*,int,int);
    int    count(const char*,int,int);
    int    booleanvalue(const char*,int,int,
                        const KeyValValue& def=KeyValValueboolean());
    double doublevalue(const char* key,int,int,
                       const KeyValValue& def=KeyValValuedouble());
    float  floatvalue(const char* key,int,int,
                      const KeyValValue& def=KeyValValuefloat());
    char   charvalue(const char* key,int,int,
                     const KeyValValue& def=KeyValValuechar());
    int    intvalue(const char* key,int,int,
                    const KeyValValue& def=KeyValValueint());
    size_t sizevalue(const char* key,int,int,
                     const KeyValValue& def=KeyValValuesize());
    char*  pcharvalue(const char* key,int,int,
                      const KeyValValue& def=KeyValValuepchar());
    std::string stringvalue(const char* key,int,int,
                            const KeyValValue& def=KeyValValuestring());
    Ref describedclassvalue(const char* key,int,int,
                     const KeyValValue& def=KeyValValueRefDescribedClass());

    int    exists(int i,int j);
    int    count(int i,int j);
    int    booleanvalue(int i,int j,
                        const KeyValValue& def=KeyValValueboolean());
    double doublevalue(int i,int j,
                       const KeyValValue& def=KeyValValuedouble());
    float  floatvalue(int i,int j,
                      const KeyValValue& def=KeyValValuefloat());
    char   charvalue(int i,int j,
                     const KeyValValue& def=KeyValValuechar());
    int    intvalue(int i,int j,
                    const KeyValValue& def=KeyValValueint());
    size_t sizevalue(int i,int j,
                     const KeyValValue& def=KeyValValuesize());
    char*  pcharvalue(int i,int j,
                      const KeyValValue& def=KeyValValuepchar());
    std::string stringvalue(int i,int j,
                            const KeyValValue& def=KeyValValuestring());
    Ref describedclassvalue(int i,int j,
                     const KeyValValue& def=KeyValValueRefDescribedClass());
    //@}

    /** @name Reading 3D Arrays.
        These members correspond to the above members, but can be used
        to read in arrays with more than two dimensions.  The nindex
        argument is the number of indices in the array.  It is followed
        by an int giving the value of each index.  */
    //@{
    int    Va_exists(const char* key,int nindex,...);
    int    Va_count(const char* key,int nindex,...);
    int    Va_booleanvalue(const char* key,int nindex,...);
    double Va_doublevalue(const char* key,int nindex,...);
    float  Va_floatvalue(const char* key,int nindex,...);
    char   Va_charvalue(const char* key,int nindex,...);
    int    Va_intvalue(const char* key,int nindex,...);
    size_t Va_sizevalue(const char* key,int nindex,...);
    char*  Va_pcharvalue(const char* key,int nindex,...);
    std::string Va_stringvalue(const char* key,int nindex,...);
    Ref Va_describedclassvalue(const char* key,int nindex,...);
    //@}

    /// Return the current error condition.
    KeyValError error();
    /// Return a textual representation of err.
    const char*  errormsg(KeyValError err);
    /// Return a textual representation of the current error.
    const char*  errormsg();
    /// Write a message to fp describing the error.
    virtual void errortrace(std::ostream&fp=ExEnv::err0());
    /// Write a message to fp describing the error.
    virtual void dump(std::ostream&fp=ExEnv::err0());

    /// Print keywords that were never looked at, if possible.
    virtual void print_unseen(std::ostream&fp=ExEnv::out0());
    /** Return 1 if there were unseen keywords, 0 if there are
        none, or -1 this keyval doesn't keep track of unseen
        keywords. */
    virtual int have_unseen();

    /// Control printing of assignments.
    void verbose(int v) { verbose_ = v; }
    /// Returns nonzero if assignments are printed.
    int verbose() const { return verbose_; }
};



/** This class allows keyval associations to be set up by the program,
    rather than determined by an external file. */
class AssignedKeyVal: public KeyVal {
  private:
    std::map > _map;
    // do not allow a copy constructor or assignment
    AssignedKeyVal(const AssignedKeyVal&);
    void operator=(const AssignedKeyVal&);
  protected:
    int    key_exists(const char*);
    Ref key_value(const char*,
                             const KeyValValue& def);
  public:
    AssignedKeyVal();
    ~AssignedKeyVal();

    /** @name Assignments.
        Each of this routines assigns key to val.  */
    //@{
    void assign(const char* key, const Ref& val);
    void assign(const char* key, double val);
    void assignboolean(const char* key, int val);
    void assign(const char* key, float val);
    void assign(const char* key, char val);
    void assign(const char* key, int val);
    void assign(const char* key, const char* val);
    void assign(const char* key, const Ref& val);
    //@}

    /// Erase all of the stored assignments.
    void clear();
};



/** StringKeyVal is a base class for KeyVal implementations
    that store all values in a string format.  These are
    converted to other data types through KeyValValue.
*/
class StringKeyVal: public KeyVal {
  private:
    // once a described class is found it is kept here so
    // multiple references to it return the same instance
    std::map > _map;
    // do not allow a copy constructor or assignment
    StringKeyVal(const StringKeyVal&);
    void operator=(const StringKeyVal&);
  protected:
    StringKeyVal();
    int    key_exists(const char*);
    Ref key_value(const char*,
                             const KeyValValue& def);
  public:
    virtual ~StringKeyVal();
    /// Returns the string representation of the value assigned to key.
    virtual const char* stringrep(const char *key) = 0;
    /** Returns the name of the exact class of the object at the keyword.
        If no classname is assigned then 0 is returned. */
    virtual const char* classname(const char*);
    /** Returns a string which is the actual keyword if some sort
        of variable substitution takes place (needed to make multiple
        references to the same object work in input files). */
    virtual const char* truekeyword(const char*);

    /** @name Debugging.
        See the parent class documentation for descriptions of these functions.
    */
    //@{
    virtual void errortrace(std::ostream&fp=ExEnv::err0());
    virtual void dump(std::ostream&fp=ExEnv::err0());
    //@}
};

/** This takes several KeyVal objects and makes them look like
    one KeyVal object.  When a key is sought first KeyVal, then
    the next, and so on is searched until the keyword is found.
*/
class AggregateKeyVal : public KeyVal {
  private:
    enum { MaxKeyVal = 4 };
    Ref kv[MaxKeyVal];
    Ref getkeyval(const char*key);
    // do not allow a copy constructor or assignment
    AggregateKeyVal(const AggregateKeyVal&);
    void operator=(const AggregateKeyVal&);
  protected:
    int    key_exists(const char*);
    Ref key_value(const char*,
                             const KeyValValue& def);
  public:
    /** @name Constructors.
        These contructors create an AggregateKeyVal that is formed from
        several other KeyVal objects.  The search order is keyval1,
        keyval2, and so on.  All KeyVal objects including and after the
        first null KeyVal will be ignored.
    */
    //@{
    AggregateKeyVal(const Ref& keyval1);
    AggregateKeyVal(const Ref& keyval1,const Ref& keyval2);
    AggregateKeyVal(const Ref& keyval1,const Ref& keyval2,
                    const Ref& keyval3);
    AggregateKeyVal(const Ref& keyval1,const Ref& keyval2,
                    const Ref& keyval3, const Ref& keyval4);
    //@}
    ~AggregateKeyVal();
    void errortrace(std::ostream&fp=ExEnv::err0());
    void dump(std::ostream&fp=ExEnv::err0());
};

/** PrefixKeyVal is a KeyVal that searches a different KeyVal using
    modified keys.  This is convenient for reading keys grouped together
    with a common prefix.  Consider the following code:
    
    sc::Ref keyval = new sc::PrefixKeyVal("A",original_keyval);
    int r = keyval->intvalue("x");
    

    This code will assign to r the value associated with "x" in keyval.
    keyval will search for "x" by searching for "A::x" in original_keyval.

    This class is important for implementing constructors that take
    KeyVal arguments.  When an object is being constructed from a KeyVal,
    it may contain another object that must be constructed from a KeyVal.
    In order to let the sub-object read the correct keywords from the
    KeyVal, without knowledge of the containing objects keyword prefix,
    a PrefixKeyVal can be constructed.  For example, the code
    \code
    class A: public DescribedClass {
       double f0_;
      public:
       A(const Ref &keyval): f0_(keyval->doublevalue("f0")) {}
    }
    class B: public DescribedClass {
       double f1_;
       Ref a_;
      public:
       B(const Ref &keyval):
         f1_(keyval->doublevalue("f1")),
         a_(new PrefixKeyVal(keyval,"a"))
       {}
    };
    \endcode
    can be used to read ParsedKeyVal input that looks like
    
    b\: (
      f1 = 1.0
      a\: (
        f0 = 2.0
      )
    )
    

 */
class PrefixKeyVal : public KeyVal {
  private:
    char* prefix;
    Ref keyval;
    void setup(const char*,int,int,int,int,int);
    int getnewprefixkey(const char*key,char*newkey);
    // do not allow a copy constructor or assignment
    PrefixKeyVal(const PrefixKeyVal&);
    void operator=(const PrefixKeyVal&);
    int    key_exists(const char*);
    Ref key_value(const char*,
                             const KeyValValue& def);
  public:
    /** @name Constructors.
        Construct a PrefixKeyVal, using the given prefix and indices. */
    //@{
    PrefixKeyVal(const Ref&,int i);
    PrefixKeyVal(const Ref&,int i,int j);
    PrefixKeyVal(const Ref&,int i,int j,int k);
    PrefixKeyVal(const Ref&,int i,int j,int k,int l);
    PrefixKeyVal(const Ref&,const char*prefix);
    PrefixKeyVal(const Ref&,const char*prefix,int i);
    PrefixKeyVal(const Ref&,const char*prefix,int i,int j);
    PrefixKeyVal(const Ref&,const char*prefix,int i,int j,int k);
    PrefixKeyVal(const Ref&,const char*prefix,int i,int j,int k,int l);
    //@}
    ~PrefixKeyVal();
    void errortrace(std::ostream&fp=ExEnv::err0());
    void dump(std::ostream&fp=ExEnv::err0());
};

class IPV2;
/** Converts textual information into keyword/value assocations.  The
    parsing is done with an IPV2 object.  The \ref keyval for more
    information on the input format.  */
class ParsedKeyVal : public StringKeyVal {
  private:
    int nfile;
    char**file;
    int nfp;
    IPV2* ipv2;
    // do not allow a copy constructor or assignment
    ParsedKeyVal(const ParsedKeyVal&);
    void operator=(const ParsedKeyVal&);
  public:
    /// Create an empty ParsedKeyVal.
    ParsedKeyVal();
    /// Parse the given input file.
    ParsedKeyVal(const char*file);
    /// Read input from s.
    ParsedKeyVal(std::istream&s);
    /** Use the given IPV2* object.  The new ParsedKeyVal
        takes wnership of the passed IPV2 object. */
    ParsedKeyVal(IPV2*);
    /** This ctor is given a string which is used to form keywords
        that are sought in the keyval argument.  The associated values
        are used to construct file names that are used to initialize
        the ParsedKeyVal.  The keywords sought are string'dir' for the
        directory prefix and string'files' for an array of file names. */
    ParsedKeyVal(const char*,const Ref&);
    /// Cleanup, deleting the IPV2 object.
    ~ParsedKeyVal();

    /** This is like the ParsedKeyVal(const char*,const Ref&)
        ctor, but writes the contents of the files to the given ostream. */
    static void cat_files(const char*,const Ref&,std::ostream &o);

    /// Read input data from the given filename
    void read(const char*);
    /// Read input data from the given stream.
    void read(std::istream&);
    /// Read input data from the given string.
    void parse_string(const char *);

    /** @name Overrides of parent members.
        See parent class documentation. */
    //@{
    const char* stringrep(const char*);
    const char* classname(const char*);
    const char* truekeyword(const char*);
    void errortrace(std::ostream&fp=ExEnv::err0());
    void dump(std::ostream&fp=ExEnv::err0());
    void print_unseen(std::ostream&fp=ExEnv::out0());
    int have_unseen();
    //@}
};

}

#endif /* _KeyVal_h */

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/keyval/keyvalagg.cc0000644001335200001440000000703107452522327020131 0ustar  cljanssusers//
// keyvalagg.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

extern "C" {
#include 
#include 
}
#include 
#include 

using namespace std;
using namespace sc;

/////////////////////////////////////////////////////////////////////
// AggregateKeyVal

AggregateKeyVal::AggregateKeyVal(const Ref&kv0)
{
  kv[0] = kv0;
  kv[1] = 0;
  kv[2] = 0;
  kv[3] = 0;
}

AggregateKeyVal::AggregateKeyVal(const Ref&kv0,const Ref&kv1)
{
  kv[0] = kv0;
  kv[1] = kv1;
  kv[2] = 0;
  kv[3] = 0;
}

AggregateKeyVal::AggregateKeyVal(const Ref&kv0,const Ref&kv1,
                                 const Ref&kv2)
{
  kv[0] = kv0;
  kv[1] = kv1;
  kv[2] = kv2;
  kv[3] = 0;
}

AggregateKeyVal::AggregateKeyVal(const Ref&kv0,const Ref&kv1,
                                 const Ref&kv2,const Ref&kv3)
{
  kv[0] = kv0;
  kv[1] = kv1;
  kv[2] = kv2;
  kv[3] = kv3;
}

AggregateKeyVal::~AggregateKeyVal()
{
}

Ref
AggregateKeyVal::getkeyval(const char* keyword)
{
  Ref lastkeyval;
  for (int i=0; iexists(keyword);
      seterror(kv[i]->error());
      if (error() != KeyVal::UnknownKeyword) return kv[i];
      lastkeyval = kv[i];
    }
  // The last keyval in the list is used to lookup the value
  // if the keyword is not found.  This only affects printing
  // in verbose keyvals.
  return lastkeyval;
}

Ref
AggregateKeyVal::key_value(const char*arg, const KeyValValue &def)
{
  Ref kval = getkeyval(arg);
  if (kval.nonnull()) return kval->key_value(arg,def);
  else return 0;
}

int
AggregateKeyVal::key_exists(const char* key)
{
  Ref kval = getkeyval(key);
  if (kval.nonnull()) return kval->exists(key);
  else return 0;
}

void
AggregateKeyVal::errortrace(ostream&fp)
{
  fp << indent << "AggregateKeyVal: error: \"" << errormsg() << "\"" << endl;
  for (int i = 0; i<4; i++) {
      if (kv[i].nonnull()) {
          fp << indent << "  KeyVal #" << i << ":" << endl;
          fp << incindent;
          kv[i]->errortrace(fp);
          fp << decindent;
        }
    }
}

void
AggregateKeyVal::dump(ostream&fp)
{
  fp << indent << "AggregateKeyVal: error: \"" << errormsg() << "\"" << endl;
  for (int i = 0; i<4; i++) {
      if (kv[i].nonnull()) {
          fp << indent << "  KeyVal #" << i << ":" << endl;
          fp << incindent;
          kv[i]->dump(fp);
          fp << decindent;
        }
    }
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/keyval/keyvalass.cc0000644001335200001440000000571407551355735020176 0ustar  cljanssusers//
// keyvalass.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef HAVE_CONFIG_H
#include 
#endif
#include 

using namespace sc;

AssignedKeyVal::AssignedKeyVal()
{
}

AssignedKeyVal::~AssignedKeyVal()
{
}

int
AssignedKeyVal::key_exists(const char * key)
{
  std::string k(key); 
  int result = (_map.find(k) != _map.end());
  if (!result) {
      seterror(UnknownKeyword);
    }
  else {
      seterror(OK);
    }
  return result;
}

Ref
AssignedKeyVal::key_value(const char * key, const KeyValValue &def)
{
  std::string k(key); 
  if (exists(key)) {
      seterror(OK);
      return _map[k];
    }
  else {
      seterror(UnknownKeyword);
      return 0;
    }
}

void
AssignedKeyVal::assign(const char*key,const Ref& val)
{
  std::string k(key);
  _map[k] = val;
}
void
AssignedKeyVal::assign(const char*key,double val)
{
  assign(key,new KeyValValuedouble(val));
}
void
AssignedKeyVal::assignboolean(const char*key,int val)
{
  assign(key,new KeyValValueboolean(val));
}
void
AssignedKeyVal::assign(const char*key,float val)
{
  assign(key,new KeyValValuefloat(val));
}

void
AssignedKeyVal::assign(const char*key,char val)
{
  assign(key,new KeyValValuechar(val));
}
void
AssignedKeyVal::assign(const char*key,int val)
{
  assign(key,new KeyValValueint(val));
}
void
AssignedKeyVal::assign(const char*key,const char* val)
{
  assign(key,new KeyValValuepchar(val));
}
void
AssignedKeyVal::assign(const char*key,const Ref&val)
{
  assign(key,new KeyValValueRefDescribedClass(val));
}

void
AssignedKeyVal::clear()
{
  _map.clear();
}

#ifdef EXPLICIT_TEMPLATE_INSTANTIATION
template class EAVLMMapNode > >;
template class EAVLMMap > >;
template class AVLMapNode >;
template class AVLMap >;
#endif

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/keyval/keyvalipv2.cc0000644001335200001440000001764610161342726020262 0ustar  cljanssusers//
// keyvalipv2.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#ifdef HAVE_SSTREAM
#  include 
#else
#  include 
#endif
#include 
#include 
#include 
#include 

#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

ParsedKeyVal::ParsedKeyVal(IPV2*i):
nfile(0),
file(0),
nfp(0)
{
  ipv2 = i;
}

ParsedKeyVal::ParsedKeyVal():
nfile(0),
file(0),
nfp(0)
{
  ipv2 = new IPV2;
}

ParsedKeyVal::ParsedKeyVal(const char* name):
nfile(0),
file(0),
nfp(0)
{
  ipv2 = new IPV2;
  read(name);
}

ParsedKeyVal::ParsedKeyVal(istream& fp):
nfile(0),
file(0),
nfp(0)
{
  ipv2 = new IPV2;
  read(fp);
}

ParsedKeyVal::ParsedKeyVal(const char* keyprefix, const Ref& keyval):
nfile(0),
file(0),
nfp(0)
{
  ipv2 = new IPV2;

  char* filespec = new char[strlen(keyprefix)+6];
  strcpy(filespec,keyprefix);
  strcat(filespec,"files");

  char* dirspec = new char[strlen(keyprefix)+6];
  strcpy(dirspec,keyprefix);
  strcat(dirspec,"dir");

  char* directory = keyval->pcharvalue(dirspec);
  if (!directory) {
      directory = getenv("SCLIBDIR");
      if (directory) {
          char *tmp = strchr(directory,'=');
          if (!tmp) tmp = directory;
          else tmp = &tmp[1];

          directory = strcpy(new char[strlen(tmp)+1], tmp);
        }
      else {
          struct stat sb;
          const char *dir = INSTALLED_SCLIBDIR;
#ifdef SRC_SCLIBDIR
          if (stat(dir, &sb) != 0) {
              ExEnv::out0() << indent << "WARNING: could not find "
                   << dir << endl;
              dir = SRC_SCLIBDIR;
            }
#endif
          directory = strcpy(new char[strlen(dir)+1], dir);
        }
    }

  int nfiles = keyval->count(filespec);
  for (int i=0; ipcharvalue(filespec,i);
      char* fullname;
      if (directory) {
          fullname = new char[strlen(directory)+strlen(filename)+1];
          strcpy(fullname,directory);
          strcat(fullname,filename);
        }
      else {
          fullname = filename;
        }
      read(fullname);
      if (directory) {
          delete[] filename;
        }
      delete[] fullname;
    }

  if (directory) delete[] directory;

  delete[] dirspec;
  delete[] filespec;

}

void
ParsedKeyVal::cat_files(const char* keyprefix, const Ref& keyval,
                        ostream &ostr)
{
  char* filespec = new char[strlen(keyprefix)+6];
  strcpy(filespec,keyprefix);
  strcat(filespec,"files");

  char* dirspec = new char[strlen(keyprefix)+6];
  strcpy(dirspec,keyprefix);
  strcat(dirspec,"dir");

  char* directory = keyval->pcharvalue(dirspec);
  if (!directory) {
      directory = getenv("SCLIBDIR");
      if (directory) {
          char *tmp = strchr(directory,'=');
          if (!tmp) tmp = directory;
          else tmp = &tmp[1];

          directory = strcpy(new char[strlen(tmp)+1], tmp);
        }
      else {
          struct stat sb;
          const char *dir = INSTALLED_SCLIBDIR;
#ifdef SRC_SCLIBDIR
          if (stat(dir, &sb) != 0) {
              ExEnv::out0() << indent << "WARNING: could not find "
                   << dir << endl;
              dir = SRC_SCLIBDIR;
            }
#endif
          directory = strcpy(new char[strlen(dir)+1], dir);
        }
    }

  int nfiles = keyval->count(filespec);
  for (int i=0; ipcharvalue(filespec,i);
      char* fullname;
      if (directory) {
          fullname = new char[strlen(directory)+strlen(filename)+1];
          strcpy(fullname,directory);
          strcat(fullname,filename);
        }
      else {
          fullname = filename;
        }
      ifstream is(fullname);
      is >> ostr.rdbuf();
      if (directory) {
          delete[] filename;
        }
      delete[] fullname;
    }

  if (directory) delete[] directory;

  delete[] dirspec;
  delete[] filespec;

}

void
ParsedKeyVal::read(const char* name)
{
  ifstream infp(name,ios::in);
  if (infp.bad()) {
    ExEnv::errn() << "ParsedKeyVal couldn't open " << name << endl;
    exit(1);
    }

  int i;
  char**newfile = new char*[nfile+1];
  for (i=0; iread(infp,ExEnv::errn(),"");
}

void
ParsedKeyVal::parse_string(const char *str)
{
#ifdef HAVE_SSTREAM
  istringstream in(str);
#else
  istrstream in(str);
#endif
  ipv2->read(in,ExEnv::errn(),"");
}

ParsedKeyVal::~ParsedKeyVal()
{
  delete ipv2;
  for (int i=0; ivalue_v((char *)key,&result,0,0)));
  if (error() != OK) {
      result = 0;
    }
  return result;
}

const char*
ParsedKeyVal::classname(const char* key)
{
  const char* result;
  seterror(maperr(ipv2->classname_v((char *)key,&result,0,0)));
  return result;
}

const char*
ParsedKeyVal::truekeyword(const char*key)
{
  const char* result;
  seterror(maperr(ipv2->truekeyword_v((char *)key,&result,0,0)));
  if (!result && error() == OK) return key;
  else return result;
}

void ParsedKeyVal::errortrace(ostream&fp)
{
  fp << indent << "ParsedKeyVal: error: \"" << errormsg() << "\"" << endl;
  if (nfp) {
      fp << indent
         << "    reading from " << nfp << " files with unknown names" << endl;
    }
  for (int i=0; iprint_tree(fp);

}

void ParsedKeyVal::print_unseen(ostream&fp)
{
  ipv2->print_unseen(fp);
}

int ParsedKeyVal::have_unseen()
{
  return ipv2->have_unseen();
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/keyval/keyvalpre.cc0000644001335200001440000001204410307217370020151 0ustar  cljanssusers//
// keyvalpre.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

extern "C" {
#include 
#include 
#include 
}
#include 
#include 

using namespace std;
using namespace sc;

//////////////////////////////////////////////////////////////////////
// utility functions

static void getnewkey(char*newkey,const char*key,int n1)
  {
  sprintf(newkey,"%s:%d",key,n1);
  }

static void getnewkey(char*newkey,const char*key,int n1,int n2)
  {
  sprintf(newkey,"%s:%d:%d",key,n1,n2);
  }

static void getnewkey(char*newkey,const char*key,int n1,int n2,int n3)
  {
  sprintf(newkey,"%s:%d:%d:%d",key,n1,n2,n3);
  }

static void getnewkey(char*newkey,const char*key,int n1,int n2,int n3,int n4)
  {
  sprintf(newkey,"%s:%d:%d:%d:%d",key,n1,n2,n3,n4);
  }

///////////////////////////////////////////////////////////////////////
// PrefixKeyVal

PrefixKeyVal::PrefixKeyVal(const Ref&kv,const char *prefix_a,
                           int n1,int n2,int n3,int n4):
keyval(kv)
{
  setup(prefix_a,4,n1,n2,n3,n4);
}

PrefixKeyVal::PrefixKeyVal(const Ref&kv,const char *prefix_a,
                           int n1,int n2,int n3):
keyval(kv)
{
  setup(prefix_a,3,n1,n2,n3,0);
}

PrefixKeyVal::PrefixKeyVal(const Ref&kv,const char *prefix_a,
                           int n1,int n2):
keyval(kv)
{
  setup(prefix_a,2,n1,n2,0,0);
}

PrefixKeyVal::PrefixKeyVal(const Ref&kv,const char *prefix_a,int n1):
keyval(kv)
{
  setup(prefix_a,1,n1,0,0,0);
}

PrefixKeyVal::PrefixKeyVal(const Ref&kv,const char *prefix_a):
keyval(kv)
{
  setup(prefix_a,0,0,0,0,0);
}

PrefixKeyVal::PrefixKeyVal(const Ref&kv,int n1):
keyval(kv)
{
  setup(0,1,n1,0,0,0);
}

PrefixKeyVal::PrefixKeyVal(const Ref&kv,int n1,int n2):
keyval(kv)
{
  setup(0,2,n1,n2,0,0);
}

PrefixKeyVal::PrefixKeyVal(const Ref&kv,int n1,int n2,int n3):
keyval(kv)
{
  setup(0,3,n1,n2,n3,0);
}

PrefixKeyVal::PrefixKeyVal(const Ref&kv,int n1,int n2,int n3,int n4):
keyval(kv)
{
  setup(0,4,n1,n2,n3,n4);
}

void PrefixKeyVal::setup(const char*pref,int n_dim,int n1,int n2,int n3,int n4)
{
  if (!pref) {
      prefix = 0;
    }
  else {
      char newtoken[MaxKeywordLength];
      if (n_dim == 0) strcpy(newtoken,pref);
      else if (n_dim == 1) getnewkey(newtoken,pref,n1);
      else if (n_dim == 2) getnewkey(newtoken,pref,n1,n2);
      else if (n_dim == 3) getnewkey(newtoken,pref,n1,n2,n3);
      else if (n_dim == 4) getnewkey(newtoken,pref,n1,n2,n3,n4);
      prefix = new char[strlen(newtoken)+1];
      strcpy(prefix,newtoken);
    }
  return;
}

PrefixKeyVal::~PrefixKeyVal()
{
  if (prefix) {
      delete[] prefix;
      prefix=0;
    }
}

void PrefixKeyVal::errortrace(ostream&fp)
{
  fp << indent << "PrefixKeyVal: error: \"" << errormsg() << "\"" << endl;
  fp << indent << "  prefix:" << endl;
  fp << indent << "    \"" << prefix << "\"" << endl;
  fp << indent << "  keyval:" << endl;
  fp << incindent;
  keyval->errortrace(fp);
  fp << decindent;
}

void PrefixKeyVal::dump(ostream&fp)
{
  fp << indent << "PrefixKeyVal: error: \"" << errormsg() << "\"" << endl;
  fp << indent << "  prefixes:" << endl;
  fp << indent << "    \"" << prefix << "\"" << endl;
  fp << indent << "  keyval:" << endl;
  fp << incindent;
  keyval->dump(fp);
  fp << decindent;
}

int PrefixKeyVal::getnewprefixkey(const char*key,char*newkey)
{
  int result=0;

  if (key[0] == ':') {
      strcpy(newkey,key);
      result = keyval->exists(key);
      seterror(keyval->error());
    }
  else {
      sprintf(newkey,"%s:%s",prefix,key);
      result = keyval->exists(newkey);
      seterror(keyval->error());
    }
  return result;
}

Ref
PrefixKeyVal::key_value(const char * arg, const KeyValValue &def)
{
  char newkey[MaxKeywordLength];
  getnewprefixkey(arg,newkey);
  Ref result(keyval->key_value(newkey,def));
  seterror(keyval->error());
  return result;
}

int PrefixKeyVal::key_exists(const char* key)
{
  char newkey[MaxKeywordLength];
  return getnewprefixkey(key,newkey);
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/keyval/keyvalstr.cc0000644001335200001440000001110010261053027020157 0ustar  cljanssusers//
// keyvalstr.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

extern "C" {
#include 
#include 
}

#include 

#include 
#include 
#include 

using namespace std;
using namespace sc;

////////////////////////////////////////////////////////////////////////
// StringKeyVal



StringKeyVal::StringKeyVal()
{

}

StringKeyVal::~StringKeyVal()
{
}

const char*
StringKeyVal::classname(const char * key)
{
  return 0;
}

const char*
StringKeyVal::truekeyword(const char * key)
{
  return key;
}

// This does not cause objects to be constructed.
int
StringKeyVal::key_exists(const char* key)
{
  stringrep(key);
  if (error() == OK || error() == HasNoValue) {
      return 1;
    }
  return 0;
}

Ref
StringKeyVal::key_value(const char* key, const KeyValValue &def)
{
  Ref result;

  if (!key) key = "TOP";

  // convert the key to the true key so variable assignments in the
  // input will effectively be done by reference
  // check to see if the datum is a described class
  const char* tkw = truekeyword(key);
  //ExEnv::outn() << "truekeyword = "<< tkw << '\n';
  if (!tkw) {
      result = 0;
    }
  else {
      // if a classname exists then read in the datum as an object
      const char* classn = classname(tkw);
      //ExEnv::outn() << "classname = " << classn << '\n';
      if (classn) {
          std::string truekey(tkw);
          if (_map.find(truekey) != _map.end()) {
              result = _map[truekey];
            }
          else {
              // create a new instance of this datum
              Ref pkv = new PrefixKeyVal(this, tkw);
              const ClassDesc* cd = ClassDesc::name_to_class_desc(classn);
              if (!cd) {
                  ClassDesc::load_class(classn);
                  cd = ClassDesc::name_to_class_desc(classn);
                }
              // the original error status must be saved
              KeyValError original_error = error();
              Ref newdc(cd->create(pkv));
              if (newdc.null()) {
                  ExEnv::errn() << "StringKeyVal::value: create failed for:" << endl
                       << " keyword = \"" << tkw << "\" class = \"" << classn
                       << "\"" << endl
                       << " either the KeyVal create operator doesn't" << endl
                       << " exist or memory was exhausted" << endl;
                }
              DescribedClassProxy *proxy
                  = dynamic_cast(newdc.pointer());
              if (proxy) {
                  newdc = proxy->object();
                }
              seterror(original_error);
              KeyValValueRefDescribedClass* keyvalvalue
                  = new KeyValValueRefDescribedClass(newdc);
              _map[truekey] = keyvalvalue;
              result = keyvalvalue;
            }
        }
      else {
          const char* string = stringrep(tkw);
          if (string) result = new KeyValValueString(string);
          else result = 0;
        }
    }

  if (verbose_) {
      ExEnv::out0() << indent << key << " = ";
      if (result.null()) {
          ExEnv::out0() << def << " (default)";
        }
      else ExEnv::out0() << *result.pointer();
      ExEnv::out0() << endl;
    }

  return result;
}

void
StringKeyVal::errortrace(ostream&o)
{
  o << indent << "StringKeyVal: error: \"" << errormsg() << "\"" << endl;
}

void
StringKeyVal::dump(ostream&o)
{
  o << indent << "StringKeyVal: error: \"" << errormsg() << "\"" << endl;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/keyval/keyvaltest.cc0000644001335200001440000002066007513672120020350 0ustar  cljanssusers//
// keyvaltest.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

// a simple program to test the class stuff

#include 
#include 

#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

class A: virtual public DescribedClass {
  private:
    int i;
  public:
    A();
    A(const Ref&keyval);
    inline const int& a() const { return i; };
    virtual void print (ostream&s = cout) const
    {
      s << "A::a = " << a() << '\n';
    }
};

A::A():
  i(1)
{
}
A::A(const Ref& keyval):
  i(keyval->intvalue("a"))
{
}

static ClassDesc A_cd(typeid(A),"A",1,"virtual public DescribedClass",
                      create,create,0);
 
class B: public A {
  private:
    int b_;
  public:
    B();
    B(const Ref&keyval);
    inline const int& b() const { return b_; };
    virtual void print (ostream&s = cout) const
    {
      A::print(s);
      s << "B::b = " << b() << '\n';
    }
};

B::B():
  b_(2)
{
}
B::B(const Ref&keyval):
  A(new PrefixKeyVal(keyval,"A")),
  b_(keyval->intvalue("b"))
{
}

class ClassDesc B_cd(typeid(B),"B",1,"public A",create,create);

class C: virtual public DescribedClass {
  private:
    int i;
  public:
    C();
    C(const Ref&keyval);
    inline const int& c() const { return i; };
    virtual void print (ostream&s = cout) const
    {
      s << "C::c = " << c() << '\n';
    }
};

C::C():
  i(3)
{
}
C::C(const Ref&keyval):
  i(keyval->intvalue("c"))
{
}

static ClassDesc C_cd(typeid(C),"C",1,"virtual public DescribedClass",
                      create, create);

class D: public B, public C {
  private:
    int d_;
    Ref d_a_;
    Ref d_b_;
  public:
    D();
    D(const Ref&keyval);
    inline const int& d() const { return d_; }
    inline Ref da() const { return d_a_; }
    inline Ref db() const { return d_b_; }
    virtual void print (ostream&s = cout) const
    {
      B::print(s);
      C::print(s);
      s << "D::a:\n";  da()->print(s);
      if ( (A*)d_a_.pointer() == dynamic_cast(db().pointer()) ) {
          cout << "a == b\n";
        }
      else {
          s << "D::b:\n";  db()->print(s);
        }
      s << "D::d = " << d() << '\n';
    }
};

D::D():
  d_(4)
{
}
D::D(const Ref&keyval):
  B(new PrefixKeyVal(keyval,"B")),
  C(new PrefixKeyVal(keyval,"C")),
  d_(keyval->intvalue("d")),
  d_a_(dynamic_cast(keyval->describedclassvalue("a").pointer())),
  d_b_(dynamic_cast(keyval->describedclassvalue("b").pointer()))
{
}

static ClassDesc D_cd(typeid(D),"D",1,"public B, public C",
                      create,create);

main()
{
  ClassDesc::list_all_classes();

  // test IPV2
  IPV2::Status err;
  ifstream in(SRCDIR "/keyvaltest.in",ios::in);
  if (in.bad()) {
      cout << "couldn't open " << SRCDIR << "/keyvaltest.in" << endl;
      abort();
    }
  IPV2 *ipv2 = new IPV2();
  ipv2->read(in,cout);
  ipv2->print_tree(cout);
  const char* test = 0;
  ipv2->value_v(":forref:nest:x",&test,0,0);
  cout << "test = \"" << test << "\"" << endl;
  err = ipv2->truekeyword_v(":forref:a",&test,0,0);
  cout << "test = \"" << test << "\" (" << ipv2->error_message(err) << ")"
       << endl;
  err = ipv2->truekeyword_v(":forref:nest:x",&test,0,0);
  cout << "test = \"" << test << "\" (" << ipv2->error_message(err) << ")"
       << endl;
  err = ipv2->truekeyword_v(":forref:x",&test,0,0);
  cout << "test = \"" << test << "\" (" << ipv2->error_message(err) << ")"
       << endl;
  delete ipv2;
  ipv2 = 0;

  // test the test classes

  A a;
  cout << "A name:" << a.class_name() << '\n';

  D d;
  cout << "D name:" << d.class_name() << '\n';

  cout << "&d = " << (void*) &d << '\n';
  cout << "dynamic_cast(&d) = " << (void*) dynamic_cast(&d) << '\n';
  cout << "dynamic_cast(&d) = " << (void*) dynamic_cast(&d) << '\n';
  cout << "dynamic_cast(&d) = " << (void*) dynamic_cast(&d) << '\n';
  cout << "dynamic_cast(&d) = " << (void*) dynamic_cast(&d) << '\n';
  cout << "dynamic_cast(&d) = "
       << (void*) dynamic_cast(&d) << '\n';


  Ref akv = new AssignedKeyVal;

  akv->assign(":x",1);
  akv->assign(":y",3.0);

#define stringize(arg) # arg
#define show( arg ) do{cout<<"   " stringize(arg) "="<<(arg);}while(0)

  show( akv->exists(":x") );  show( akv->errormsg() ); cout << '\n';
  show( akv->exists(":z") );  show (akv->errormsg() ); cout << '\n';
  show( akv->intvalue(":y") );  show( akv->errormsg() ); cout << '\n';
  show( akv->doublevalue(":x") );  show( akv->errormsg() ); cout << '\n';
  show( akv->intvalue(":x") );  show (akv->errormsg() ); cout << '\n';
  show( akv->intvalue("x") );  show (akv->errormsg() ); cout << '\n';
  show( akv->intvalue(":z") );  show (akv->errormsg() ); cout << '\n';

  Ref pkv = new ParsedKeyVal(SRCDIR "/keyvaltest.in");
  pkv->verbose(1);

  cout << "Initial unseen keywords:" << endl;
  cout << incindent;
  pkv->print_unseen(cout);
  cout << decindent;
  cout << "done" << endl;

  // size tests
  for (int i=0; i < pkv->count("memory"); i++) {
      cout << "memory:" << i << " = " << pkv->sizevalue("memory",i) << endl;
    }

  show( pkv->exists(":s1") );  show( pkv->errormsg() ); cout << '\n';
  show( pkv->exists(":s2") );  show( pkv->errormsg() ); cout << '\n';
  show( pkv->stringvalue(":s1") );  show( pkv->errormsg() ); cout << '\n';
  show( pkv->stringvalue(":s2") );  show( pkv->errormsg() ); cout << '\n';
  char *tmp;
  show( tmp=pkv->pcharvalue(":s1") );  show( pkv->errormsg() ); cout << '\n';
  delete[] tmp;
  show( tmp=pkv->pcharvalue(":s2") );  show( pkv->errormsg() ); cout << '\n';
  delete[] tmp;

  show( pkv->exists(":x") );  show( pkv->errormsg() ); cout << '\n';
  show( pkv->exists(":z") );  show (pkv->errormsg() ); cout << '\n';
  show( pkv->intvalue(":y") );  show( pkv->errormsg() ); cout << '\n';
  show( pkv->doublevalue(":x") );  show( pkv->errormsg() ); cout << '\n';
  show( pkv->intvalue(":x") );  show (pkv->errormsg() ); cout << '\n';
  show( pkv->intvalue("x") );  show (pkv->errormsg() ); cout << '\n';
  show( pkv->intvalue(":z") );  show (pkv->errormsg() ); cout << '\n';

  show ( pkv->exists("test:object_d") ); show(pkv->errormsg()); cout << '\n';

  Ref rdc = pkv->describedclassvalue("test:object");
  show (pkv->errormsg() ); cout << '\n';
  show( rdc.pointer() ); cout << '\n';
  Ref ra; ra << rdc;
  show( ra.pointer() ); cout << '\n';

  show( pkv->intvalue(":test:object:d") ); cout << '\n';

  pkv->dump();

  cout << "Final unseen keywords:" << endl;
  pkv->exists("forref");
  pkv->exists("testintco");
  cout << incindent;
  pkv->print_unseen(cout);
  cout << decindent;
  cout << "done" << endl;

  show( ra.pointer() ); cout << '\n';
  if (ra.nonnull()) { ra->print(); cout << '\n'; }

  cout << "Testing string keyvals" << endl;
  Ref strkv = new ParsedKeyVal();
  cout << "  parsing" << endl;
  strkv->parse_string(":(b=123456)");
  cout << "  reading" << endl;
  Ref strb; strb << strkv->describedclassvalue();
  if (strb.nonnull()) {
      cout << "  printing" << endl;
      strb->print(); cout << endl;
    }

  cout << "Testing parsed keyvals TOP keyword" << endl;
  strkv = new ParsedKeyVal();
  cout << "  parsing" << endl;
  strkv->parse_string("TOP=24");
  cout << "  reading" << endl;
  int strkvint = strkv->intvalue();
  cout << "strkvint = " << strkvint << endl;

  return 0;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/keyval/keyvaltest.in0000644001335200001440000000241110021424140020344 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode.

% check size type
memory = [ 12345 102KB "103 KB" 1.23KB "1.23 KB" 1MB 1GB 1KIB 1MIB 1GIB 1.4GB ]

% check strings

s1 = "String 1"
s2 = "String 2"

% check forward references of variables
forref: (
  x = $a
  z = $:forref:b:y
  nest: (
    x = $..:b:y
    )
  a = 5
  b: (
    y = by
    )
  )

xxxx: (
   % this fails as a means of giving an object that doesn't require data:
   % y
   % this must be used instead
   y = 0
  )

x = 1
y = 3.0

test: (
  object_a: (
    a = 4
    )
  object_b: (
    A: a = 111
    b = 121
    )
  object_d: (
    B: (
      A: a = 11
      b = 12
      )
    C: (
      c = 13
      )
    d = 14
    a = $:test:object_b
    %b = $:test:object_b
    b: (
        A: a = 911
        b = 921
       )   
    )
  object = $object_d
  )

intco: (
   add_simp: [
     tors = [ at1 46 29 57 58 ]
     tors = [ at2 46 29 57 51 ]
     tors = [ at3 46 29 57 30 ]
     ]
   )
testintco: (
  add_simp: (
    0 = [ at1 46 29 57 58 ]
    1 = [ at2 46 29 57 51 ]
    2 = [ at3 46 29 57 30 ]
    )
  )
onemoretestintco: (
  add_simp: [
     = [ at1 46 29 57 58 ]
     = [ at2 46 29 57 51 ]
     = [ at3 46 29 57 30 ]
    ]
  )
mpqc-2.3.1/src/lib/util/keyval/keyvalval.cc0000644001335200001440000002653010303700646020151 0ustar  cljanssusers//
// keyvalval.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#include 
#include 
#include 

#include 

using namespace std;
using namespace sc;

/////////////////////////////////////////////////////////////////////////

KeyValValue::KeyValValue(const KeyValValue&)
{
}

KeyValValue::~KeyValValue()
{
}

KeyValValue::KeyValValueError
KeyValValue::doublevalue(double& val) const
{
  KeyValValuedouble def;
  def.doublevalue(val);
  return KeyValValue::WrongType;
}

KeyValValue::KeyValValueError
KeyValValue::booleanvalue(int& val) const
{
  KeyValValueboolean def;
  def.booleanvalue(val);
  return KeyValValue::WrongType;
}

KeyValValue::KeyValValueError
KeyValValue::floatvalue(float& val) const
{
  KeyValValuefloat def;
  def.floatvalue(val);
  return KeyValValue::WrongType;
}

KeyValValue::KeyValValueError
KeyValValue::charvalue(char& val) const
{
  KeyValValuechar def;
  def.charvalue(val);
  return KeyValValue::WrongType;
}

KeyValValue::KeyValValueError
KeyValValue::intvalue(int& val) const
{
  KeyValValueint def;
  def.intvalue(val);
  return KeyValValue::WrongType;
}

KeyValValue::KeyValValueError
KeyValValue::sizevalue(size_t& val) const
{
  KeyValValuesize def;
  def.sizevalue(val);
  return KeyValValue::WrongType;
}

KeyValValue::KeyValValueError
KeyValValue::pcharvalue(const char*& val) const
{
  KeyValValuepchar def;
  def.pcharvalue(val);
  return KeyValValue::WrongType;
}

KeyValValue::KeyValValueError
KeyValValue::stringvalue(std::string& val) const
{
  KeyValValuestring def;
  def.stringvalue(val);
  return KeyValValue::WrongType;
}

KeyValValue::KeyValValueError
KeyValValue::describedclassvalue(Ref& val) const
{
  KeyValValueRefDescribedClass def;
  def.describedclassvalue(val);
  return KeyValValue::WrongType;
}

void
KeyValValue::print(ostream&o) const
{
  o << "(empty value)";
}

ostream&
sc::operator << (ostream&o, const KeyValValue &val)
{
  val.print(o);
  return o;
}

/////////////////////////////////////////////////////////////////////////

KeyValValuedouble::KeyValValuedouble(const KeyValValuedouble&val):
  _val(val._val)
{
}
KeyValValuedouble::~KeyValValuedouble()
{
}

KeyValValue::KeyValValueError
KeyValValuedouble::doublevalue(double&val) const
{
  val = _val;
  return KeyValValue::OK;
}

void
KeyValValuedouble::print(ostream&o) const
{
  o << _val;
}

/////////////////////////////////////////////////////////////////////////

KeyValValueboolean::KeyValValueboolean(const KeyValValueboolean&val):
  _val(val._val)
{
}
KeyValValueboolean::~KeyValValueboolean()
{
}

KeyValValue::KeyValValueError
KeyValValueboolean::booleanvalue(int&val) const
{
  val = _val;
  return KeyValValue::OK;
}

void
KeyValValueboolean::print(ostream&o) const
{
  o << (_val?"true":"false");
}

/////////////////////////////////////////////////////////////////////////

KeyValValuefloat::KeyValValuefloat(const KeyValValuefloat&val):
  _val(val._val)
{
}
KeyValValuefloat::~KeyValValuefloat()
{
}

KeyValValue::KeyValValueError
KeyValValuefloat::floatvalue(float&val) const
{
  val = _val;
  return KeyValValue::OK;
}

void
KeyValValuefloat::print(ostream&o) const
{
  o << _val;
}

/////////////////////////////////////////////////////////////////////////

KeyValValuechar::KeyValValuechar(const KeyValValuechar&val):
  _val(val._val)
{
}
KeyValValuechar::~KeyValValuechar()
{
}

KeyValValue::KeyValValueError
KeyValValuechar::charvalue(char&val) const
{
  val = _val;
  return KeyValValue::OK;
}

void
KeyValValuechar::print(ostream&o) const
{
  o << _val;
}

/////////////////////////////////////////////////////////////////////////

KeyValValueint::KeyValValueint(const KeyValValueint&val):
  _val(val._val)
{
}
KeyValValueint::~KeyValValueint()
{
}

KeyValValue::KeyValValueError
KeyValValueint::intvalue(int&val) const
{
  val = _val;
  return KeyValValue::OK;
}

void
KeyValValueint::print(ostream&o) const
{
  o << _val;
}

/////////////////////////////////////////////////////////////////////////

KeyValValuesize::KeyValValuesize(const KeyValValuesize&val):
  _val(val._val)
{
}
KeyValValuesize::~KeyValValuesize()
{
}

KeyValValue::KeyValValueError
KeyValValuesize::sizevalue(size_t&val) const
{
  val = _val;
  return KeyValValue::OK;
}

void
KeyValValuesize::print(ostream&o) const
{
  o << _val;
}

/////////////////////////////////////////////////////////////////////////

KeyValValuepchar::KeyValValuepchar(const char* val):
  _val(strcpy(new char[strlen(val)+1],val))
{
}
KeyValValuepchar::KeyValValuepchar(const KeyValValuepchar&val):
  _val(strcpy(new char[strlen(val._val)+1],val._val))
{
}
KeyValValuepchar::~KeyValValuepchar()
{
  delete[] _val;
}
KeyValValue::KeyValValueError
KeyValValuepchar::pcharvalue(const char*&val) const
{
  val = _val;
  return KeyValValue::OK;
}
KeyValValue::KeyValValueError
KeyValValuepchar::stringvalue(std::string&val) const
{
  val = _val;
  return KeyValValue::OK;
}

void
KeyValValuepchar::print(ostream&o) const
{
  if (_val == 0) {
      o << "(null)";
    }
  else {
      o << _val;
    }
}

/////////////////////////////////////////////////////////////////////////

KeyValValuestring::KeyValValuestring(const std::string &val):
  _val(val)
{
}
KeyValValuestring::KeyValValuestring(const KeyValValuestring&val):
  _val(val._val)
{
}
KeyValValuestring::~KeyValValuestring()
{
}
KeyValValue::KeyValValueError
KeyValValuestring::pcharvalue(const char*&val) const
{
  val = _val.c_str();
  return KeyValValue::OK;
}
KeyValValue::KeyValValueError
KeyValValuestring::stringvalue(std::string&val) const
{
  val = _val;
  return KeyValValue::OK;
}

void
KeyValValuestring::print(ostream&o) const
{
  o << _val;
}

/////////////////////////////////////////////////////////////////////////

KeyValValueRefDescribedClass::
  KeyValValueRefDescribedClass(const KeyValValueRefDescribedClass& val):
  _val(val._val)
{
}
KeyValValueRefDescribedClass::
  ~KeyValValueRefDescribedClass()
{
}
KeyValValue::KeyValValueError
KeyValValueRefDescribedClass::describedclassvalue(Ref&val) const
{
  val = _val;
  return KeyValValue::OK;
}

void
KeyValValueRefDescribedClass::print(ostream&o) const
{
  if (_val.nonnull()) {
      o << "<" << _val->class_name()
        << " " << _val->identifier()
        << ">";
    }
  else {
      o << "";
    }
}

/////////////////////////////////////////////////////////////////////////

KeyValValueString::KeyValValueString(
    const char* val, KeyValValueString::Storage s)
{
  switch (s) {
  case Copy:
      _val_to_delete = strcpy(new char[strlen(val)+1], val);
      _val = _val_to_delete;
      break;
  case Steal:
      ExEnv::errn() << "KeyValValueString: CTOR: cannot steal const string" << endl;
      abort();
      break;
  case Use:
      _val = val;
      _val_to_delete = 0;
      break;
    }
}
KeyValValueString::KeyValValueString(
    char* val, KeyValValueString::Storage s)
{
  switch (s) {
  case Copy:
      _val_to_delete = strcpy(new char[strlen(val)+1], val);
      _val = _val_to_delete;
      break;
  case Steal:
      _val = val;
      _val_to_delete = val;
      break;
  case Use:
      _val = val;
      _val_to_delete = 0;
      break;
    }
}
KeyValValueString::KeyValValueString(const KeyValValueString&val)
{
  if (val._val_to_delete == 0) {
      _val = val._val;
      _val_to_delete = 0;
    }
  else {
      _val_to_delete = strcpy(new char[strlen(val._val)+1], val._val);
      _val = _val_to_delete;
    }
}
KeyValValueString::~KeyValValueString()
{
  delete[] _val_to_delete;
}
KeyValValue::KeyValValueError
KeyValValueString::doublevalue(double&val) const
{
  val = atof(_val);
  return KeyValValue::OK;
}
KeyValValue::KeyValValueError
KeyValValueString::booleanvalue(int&val) const
{
  char lc_kv[20];
  strncpy(lc_kv,_val,20);
  for (int i=0; i<20; i++) {
      if (isupper(lc_kv[i])) lc_kv[i] = tolower(lc_kv[i]);
    }
  if (!strcmp(lc_kv,"yes")) val = 1;
  else if (!strcmp(lc_kv,"true")) val = 1;
  else if (!strcmp(lc_kv,"1")) val = 1;
  else if (!strcmp(lc_kv,"no")) val = 0;
  else if (!strcmp(lc_kv,"false")) val = 0;
  else if (!strcmp(lc_kv,"0")) val = 0;
  else {
      val = 0;
      return KeyValValue::WrongType;
    }

  return KeyValValue::OK;
}
KeyValValue::KeyValValueError
KeyValValueString::floatvalue(float&val) const
{
  val = (float) atof(_val);
  return KeyValValue::OK;
}
KeyValValue::KeyValValueError
KeyValValueString::charvalue(char&val) const
{
  val = _val[0];
  return KeyValValue::OK;
}
KeyValValue::KeyValValueError
KeyValValueString::intvalue(int&val) const
{
  val = atoi(_val);
  return KeyValValue::OK;
}
KeyValValue::KeyValValueError
KeyValValueString::sizevalue(size_t&val) const
{
  int n = ::strlen(_val);
  int gotdigitspace = 0;
  int gotdigit = 0;
  int gotdecimal = 0;
  int denom = 1;
  double dval = 0;
  for (int i=0; i
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_keyval_keyvalval_h
#define _util_keyval_keyvalval_h
#ifdef __GNUG__
#pragma interface
#endif

#include 

#include 

namespace sc {

class KeyValValue: public RefCount {
  public:
    enum KeyValValueError { OK, WrongType };
  public:
    KeyValValue() {}
    KeyValValue(const KeyValValue&);
    virtual ~KeyValValue();
    // return 1 for success 0, if the datum is of the wrong type
    virtual KeyValValue::KeyValValueError doublevalue(double&) const;
    virtual KeyValValue::KeyValValueError booleanvalue(int&) const;
    virtual KeyValValue::KeyValValueError floatvalue(float&) const;
    virtual KeyValValue::KeyValValueError charvalue(char&) const;
    virtual KeyValValue::KeyValValueError intvalue(int&) const;
    virtual KeyValValue::KeyValValueError sizevalue(size_t&) const;
    virtual KeyValValue::KeyValValueError pcharvalue(const char*&) const;
    virtual KeyValValue::KeyValValueError stringvalue(std::string&) const;
    virtual KeyValValue::KeyValValueError describedclassvalue(Ref&) const;
    virtual void print(std::ostream &o=ExEnv::out0()) const;
};
std::ostream& operator<<(std::ostream&,const KeyValValue&);



class KeyValValuedouble: public KeyValValue {
  private:
    double _val;
  public:
    KeyValValuedouble(): _val(0.0) {}
    KeyValValuedouble(double v): _val(v) {}
    KeyValValuedouble(const KeyValValuedouble&);
    ~KeyValValuedouble();
    KeyValValue::KeyValValueError doublevalue(double&) const;
    void print(std::ostream &o=ExEnv::out0()) const;
};

class KeyValValueboolean: public KeyValValue {
  private:
    int _val;
  public:
    KeyValValueboolean(): _val(0) {}
    KeyValValueboolean(int v): _val(v) {}
    KeyValValueboolean(const KeyValValueboolean&);
    ~KeyValValueboolean();
    KeyValValue::KeyValValueError booleanvalue(int&) const;
    void print(std::ostream &o=ExEnv::out0()) const;
};

class KeyValValuefloat: public KeyValValue {
  private:
    float _val;
  public:
    KeyValValuefloat(): _val(0.0) {}
    KeyValValuefloat(float v): _val(v) {}
    KeyValValuefloat(const KeyValValuefloat&);
    ~KeyValValuefloat();
    KeyValValue::KeyValValueError floatvalue(float&) const;
    void print(std::ostream &o=ExEnv::out0()) const;
};

class KeyValValuechar: public KeyValValue {
  private:
    char _val;
  public:
    KeyValValuechar(): _val(0) {}
    KeyValValuechar(char v): _val(v) {}
    KeyValValuechar(const KeyValValuechar&);
    ~KeyValValuechar();
    KeyValValue::KeyValValueError charvalue(char&) const;
    void print(std::ostream &o=ExEnv::out0()) const;
};

class KeyValValueint: public KeyValValue {
  private:
    int _val;
  public:
    KeyValValueint(): _val(0) {}
    KeyValValueint(int v): _val(v) {}
    KeyValValueint(const KeyValValueint&);
    ~KeyValValueint();
    KeyValValue::KeyValValueError intvalue(int&) const;
    void print(std::ostream &o=ExEnv::out0()) const;
};

class KeyValValuesize: public KeyValValue {
  private:
    size_t _val;
  public:
    KeyValValuesize(): _val(0) {}
    KeyValValuesize(int v): _val(v) {}
    KeyValValuesize(const KeyValValuesize&);
    ~KeyValValuesize();
    KeyValValue::KeyValValueError sizevalue(size_t&) const;
    void print(std::ostream &o=ExEnv::out0()) const;
};

class KeyValValuepchar: public KeyValValue {
  private:
    char* _val;
  public:
    KeyValValuepchar(): _val(0) {}
    KeyValValuepchar(const char*);
    KeyValValuepchar(const KeyValValuepchar&);
    ~KeyValValuepchar();
    KeyValValue::KeyValValueError pcharvalue(const char*&) const;
    KeyValValue::KeyValValueError stringvalue(std::string&) const;
    void print(std::ostream &o=ExEnv::out0()) const;
};

class KeyValValuestring: public KeyValValue {
  private:
    std::string _val;
  public:
    KeyValValuestring() {}
    KeyValValuestring(const std::string&);
    KeyValValuestring(const KeyValValuestring&);
    ~KeyValValuestring();
    KeyValValue::KeyValValueError pcharvalue(const char*&) const;
    KeyValValue::KeyValValueError stringvalue(std::string&) const;
    void print(std::ostream &o=ExEnv::out0()) const;
};

class KeyValValueRefDescribedClass: public KeyValValue {
  private:
    Ref _val;
  public:
    KeyValValueRefDescribedClass() {}
    KeyValValueRefDescribedClass(const Ref& v): _val(v) {}
    KeyValValueRefDescribedClass(const KeyValValueRefDescribedClass&);
    ~KeyValValueRefDescribedClass();
    KeyValValue::KeyValValueError describedclassvalue(Ref&) const;
    void print(std::ostream &o=ExEnv::out0()) const;
};

class KeyValValueString: public KeyValValue {
  private:
    const char* _val;
    char *_val_to_delete;
  public:
    // Copy = copy the string data
    // Steal = use the passed pointer and delete it in DTOR
    // Use = use the passed pointer but do not delete it
    enum Storage { Copy, Steal, Use };

    KeyValValueString(const char*,
                      KeyValValueString::Storage s = KeyValValueString::Use);
    KeyValValueString(char*,
                      KeyValValueString::Storage s = KeyValValueString::Use);
    KeyValValueString(const KeyValValueString&);
    ~KeyValValueString();
    KeyValValue::KeyValValueError doublevalue(double&) const;
    KeyValValue::KeyValValueError booleanvalue(int&) const;
    KeyValValue::KeyValValueError floatvalue(float&) const;
    KeyValValue::KeyValValueError charvalue(char&) const;
    KeyValValue::KeyValValueError intvalue(int&) const;
    KeyValValue::KeyValValueError sizevalue(size_t&) const;
    KeyValValue::KeyValValueError pcharvalue(const char*&) const;
    KeyValValue::KeyValValueError stringvalue(std::string&) const;
    void print(std::ostream &o=ExEnv::out0()) const;
};

}

#endif /* _KeyVal_h */

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/misc/0000755001335200001440000000000010410320742015270 5ustar  cljanssusersmpqc-2.3.1/src/lib/util/misc/Makefile0000644001335200001440000000701310245263022016734 0ustar  cljanssusers#
# Makefile
#
# Copyright (C) 1996 Limit Point Systems, Inc.
#
# Author: Curtis Janssen 
# Maintainer: LPS
#
# This file is part of the SC Toolkit.
#
# The SC Toolkit is free software; you can redistribute it and/or modify
# it under the terms of the GNU Library General Public License as published by
# the Free Software Foundation; either version 2, or (at your option)
# any later version.
#
# The SC Toolkit is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
# GNU Library General Public License for more details.
#
# You should have received a copy of the GNU Library General Public License
# along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
# the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
#
# The U.S. Government is granted a limited license as per AL 91-7.
#

TOPDIR=../../../..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif

include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile
include $(TOPDIR)/lib/Makedirlist

# needed for corba
CXXFLAGS := $(CXXFLAGS:-fno-implicit-templates=)

TARGET_TO_MAKE = libSCmisc
BIN_OR_LIB = LIB

CSRC =

CXXSRC = compute.cc formio.cc bug.cc regtime.cc exenv.cc units.cc ieee.cc

TESTSRC = comptest.cc formiot.cc bugtest.cc tregtime.cc unittest.cc \
          autovectest.cc

TESTPROGS = autovectest comptest formiot bugtest tregtime unittest

INC = timer.h compute.h ieee.h bug.h exenv.h

DISTFILES = $(CSRC) $(CXXSRC) $(TESTSRC) $(INC) Makefile LIBS.h

LIBOBJ= $(CSRC:%.c=%.$(OBJSUF)) \
        $(CXXSRC:%.cc=%.$(OBJSUF))

TESTOBJ= $(TESTSRC:%.cc=%.$(OBJSUF))

DEPENDINCLUDE = $(INC)

LIBS := $(shell $(LISTLIBS) $(INCLUDE) $(DEFINES) $(SRCDIR)/LIBS.h)

ifeq ($(HAVE_SC_SRC_LIB_CHEMISTRY_CCA),yes)
  CXXSRC += ccaenv.cc
  INC += ccaenv.h
  LTLINKLIBOPTS += -L$(CCAFE_LIB) -R$(CCAFE_LIB) -lccafeCore \
    -L$(BABEL_LIB) -R$(BABEL_LIB) -lsidl
  CPPFLAGS += -I../../chemistry/cca
endif

#####################################################################

default:: $(DEPENDINCLUDE)

autovectest: autovectest.$(OBJSUF)
	$(LTLINK) $(LD) $(LDFLAGS) $^ -o $@ $(LTLINKBINOPTS)

comptest: comptest.$(OBJSUF) $(LIBS)
	$(LTLINK) $(LD) $(LDFLAGS) $^ -o comptest $(SYSLIBS) $(LTLINKBINOPTS)

tregtime: tregtime.$(OBJSUF) $(LIBS)
	$(LTLINK) $(LD) $(LDFLAGS) $^ -o tregtime $(SYSLIBS) $(LTLINKBINOPTS)

scinttest: scinttest.$(OBJSUF) $(LIBS)
	$(LTLINK) $(LD) $(LDFLAGS) $^ -o scinttest $(SYSLIBS) $(LTLINKBINOPTS)

bugtest: bugtest.$(OBJSUF) $(LIBS)
	$(LTLINK) $(LD) $(LDFLAGS) $^ $(SYSLIBS) -o bugtest $(LTLINKBINOPTS)

scextest: scextest.$(OBJSUF) $(LIBS)
	$(LTLINK) $(LD) $(LDFLAGS) $^ $(SYSLIBS) -o $@ $(LTLINKBINOPTS)

bugtest.$(OBJSUF): bugtest.cc
	$(LTCOMP) $(CXX) $(CXXFLAGS) $(CPPFLAGS) -DSRCDIR=\"$(SRCDIR)\" -c $< $(LTLINKBINOPTS)

unittest: unittest.$(OBJSUF) $(LIBS) 
	$(LTLINK) $(LD) $(LDFLAGS) $^ $(SYSLIBS) -o unittest $(LTLINKBINOPTS)

formiot: formiot.$(OBJSUF) $(LIBS)
	$(LTLINK) $(LD) $(LDFLAGS) $^ -o formiot $(SYSLIBS) $(LTLINKBINOPTS)

include $(SRCDIR)/$(TOPDIR)/lib/GlobalRules

distclean::
	/bin/rm -f autovectest comptest tregtime bugtest formiot unittest

$(LIBOBJ:.$(OBJSUF)=.d) $(TESTOBJ:.$(OBJSUF)=.d): $(DEPENDINCLUDE)
ifneq ($(DODEPEND),no)
include $(LIBOBJ:.$(OBJSUF)=.d) $(TESTOBJ:.$(OBJSUF)=.d)
endif

# need babel headers generated
ifeq ($(HAVE_SC_SRC_LIB_CHEMISTRY_CCA),yes)
  ifneq ($(DODEPEND),no)
    include ../../chemistry/cca/.babel-stamp
  endif
endif
../../chemistry/cca/.babel-stamp:
	cd ../../chemistry/cca; $(MAKE) .babel-stamp
mpqc-2.3.1/src/lib/util/misc/LIBS.h0000644001335200001440000000021710224550370016177 0ustar  cljanssuserslibSCmisc.LIBSUF
#include 
#include 
#ifdef HAVE_CHEMISTRY_CCA
  #include 
#endif
mpqc-2.3.1/src/lib/util/misc/autovec.h0000644001335200001440000000657710220442010017116 0ustar  cljanssusers
// This code is based on bits/std_memory.h from GCC.
// The copyright and license information from the
// original code is below.

// Copyright (C) 2001 Free Software Foundation, Inc.
//
// This file is part of the GNU ISO C++ Library.  This library is free
// software; you can redistribute it and/or modify it under the
// terms of the GNU General Public License as published by the
// Free Software Foundation; either version 2, or (at your option)
// any later version.

// This library is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU General Public License for more details.

// You should have received a copy of the GNU General Public License along
// with this library; see the file COPYING.  If not, write to the Free
// Software Foundation, 59 Temple Place - Suite 330, Boston, MA 02111-1307,
// USA.

// As a special exception, you may use this file as part of a free software
// library without restriction.  Specifically, if other files instantiate
// templates or use macros or inline functions from this file, or you compile
// this file and link it with other files to produce an executable, this
// file does not by itself cause the resulting executable to be covered by
// the GNU General Public License.  This exception does not however
// invalidate any other reasons why the executable file might be covered by
// the GNU General Public License.

/*
 * Copyright (c) 1997-1999
 * Silicon Graphics Computer Systems, Inc.
 *
 * Permission to use, copy, modify, distribute and sell this software
 * and its documentation for any purpose is hereby granted without fee,
 * provided that the above copyright notice appear in all copies and
 * that both that copyright notice and this permission notice appear
 * in supporting documentation.  Silicon Graphics makes no
 * representations about the suitability of this software for any
 * purpose.  It is provided "as is" without express or implied warranty.
 *
 */

#ifndef _util_misc_autovec_h
#define _util_misc_autovec_h

#include 

namespace sc {

/** The auto_vec class functions much like auto_ptr, except
    it contains references to arrays.  The delete[] operator will be used
    to deallocate data. */
template 
class auto_vec {
    T* d_;
  public:
    typedef T element_type;

    /** Creates a new auto_vec for a vector, d, of type T.
        The d argument must be created with the vector new
        operator: new T[...]. */
    explicit auto_vec(T*d = 0) throw(): d_(d) {}

    /** Create a auto_vec, transferring the storage from another. */
    auto_vec(auto_vec &av) throw(): d_(av.release()) {}

    /** This will delete the vector. */
    ~auto_vec() throw() { delete[] d_; }

    /** This member transfers the data from av to this. */
    auto_vec &operator = (auto_vec &av) throw() {
      reset(av.release());
      return *this;
    }

    /** Returns the pointer. */
    T* get() const throw() { return d_; }

    /** Returns the i'th element. */
    T &operator[](size_t i) throw() { return d_[i]; }

    /** Release ownership. */
    T* release() throw() {
      T *r = d_;
      d_ = 0;
      return r;
    }

    /** Assign to a new value. */
    void reset(T*d=0) throw() {
      if (d != d_) {
          delete[] d_;
          d_ = d;
        }
    }
      
};

}

#endif // _util_misc_autovec_h

mpqc-2.3.1/src/lib/util/misc/autovectest.cc0000644001335200001440000000223007515063075020161 0ustar  cljanssusers
#include 
#include 

using namespace sc;

class A {
    int me;
    static int nA;
  public:
    A() {
      me = nA++;
      std::cout << "A::A (" << me << ")" << std::endl;
    }
    ~A() {
      std::cout << "A::~A (" << me << ")" << std::endl;
    }
};

int A::nA = 0;

void
expect(const std::string &m)
{
  std::cout << "expect " << m << ": ";
}

main()
{
  auto_vec double_data(new double[4]);
  double_data.release();

  {
    expect("A::A (0)");
    auto_vec a(new A[1]);
    auto_vec b(a);
    expect("A::~A (0)");
    b.reset();
  }

  {
    expect("A::A (1)");
    auto_vec a(new A[1]);
    expect("A::A (2)");
    auto_vec b(new A[1]);
    expect("A::~A (2)");
    b = a;
    expect("A::~A (1)");
    b.reset();
  }

  {
    expect("A::A (3)");
    auto_vec a(new A[1]);
    expect("A::~A (3)");
  }

  {
    expect("A::A (4)");
    auto_vec a(new A[1]);
    auto_vec b(a.release());
    expect("A::~A (4)");
  }

  {
    expect("A::A (5)");
    auto_vec a(new A[1]);
    expect("A::A (6)");
    A *ap = new A[1];
    expect("A::~A (5)");
    a.reset(ap);
    expect("A::~A (6)");
  }

  return 0;
}
mpqc-2.3.1/src/lib/util/misc/bug.cc0000644001335200001440000002727210161342726016377 0ustar  cljanssusers//
// bug.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#ifdef HAVE_CONFIG_H
#include 
#endif

#include 
#ifndef F_SETFD
#  define F_SETFD 2
#endif

#include 
#include 
#include 
#include 
#include 
#include 

#ifdef HAVE_BACKTRACE
#  include 
#endif

#include 
#include 
#include 

// usually in signal.h, but not always.
#ifndef NSIG
#  define NSIG 100
#endif

using namespace std;
using namespace sc;

//////////////////////////////////////////////////////////////////////
// static variables

static Debugger *signals[NSIG];

//////////////////////////////////////////////////////////////////////
// static routines

extern "C" {
#ifdef SIGHASELLIP
// required for CC -64 on IRIX 6.0.1 and for gcc on IRIX 5.3
typedef RETSIGTYPE (*handler_type)(...);
#else
typedef RETSIGTYPE (*handler_type)(int);
#endif
}

static void
handler(int sig)
{
  if (signals[sig]) signals[sig]->got_signal(sig);
}

static void
append(char *cmd, const char *a, int len)
{
  int l = strlen(cmd) + strlen(a)+1;
  if (l > len) {
      ExEnv::outn() << "Debugger: command string too long" << endl;
      abort();
    }
  strcat(cmd,a);
}

static void
append(char *cmd, char a, int len)
{
  char aa[2];
  aa[0] = a;
  aa[1] = '\0';
  append(cmd, aa, len);
}

static void
append(char *cmd, int i, int len)
{
  char a[128];
  sprintf(a,"%d",i);
  append(cmd, a, len);
}

//////////////////////////////////////////////////////////////////////
// Debugger class definition

Debugger *Debugger::default_debugger_ = 0;

static ClassDesc Debugger_cd(
    typeid(Debugger),"Debugger",1,"public SavableState",
    0, create, create);

Debugger::Debugger(const char *exec)
{
  init();

  prefix_ = new char[1];
  prefix_[0] = '\0';

  set_exec(exec);

  default_cmd();
}

Debugger::Debugger(const Ref &keyval)
{
  init();

  debug_ = keyval->booleanvalue("debug");
  if (keyval->error() != KeyVal::OK) debug_ = 1;

  traceback_ = keyval->booleanvalue("traceback");
  if (keyval->error() != KeyVal::OK) traceback_ = 1;

  exit_on_signal_ = keyval->booleanvalue("exit");
  if (keyval->error() != KeyVal::OK) exit_on_signal_ = 1;

  sleep_ = keyval->intvalue("sleep");
  if (keyval->error() != KeyVal::OK) sleep_ = 0;

  wait_for_debugger_ = keyval->booleanvalue("wait_for_debugger");
  if (keyval->error() != KeyVal::OK) wait_for_debugger_ = 1;

  cmd_ = keyval->pcharvalue("cmd");

  prefix_ = keyval->pcharvalue("prefix");

  handle_sigint_ = keyval->booleanvalue("handle_sigint");
  if (keyval->error() != KeyVal::OK) handle_sigint_=1;
  
  if (keyval->booleanvalue("handle_defaults")) handle_defaults();
  if (keyval->error() != KeyVal::OK) handle_defaults();

  if (cmd_ == 0) default_cmd();

  if (prefix_ == 0) {
      prefix_ = new char[1];
      prefix_[0] = '\0';
    }
}

Debugger::~Debugger()
{
  delete[] prefix_;
  delete[] exec_;
  delete[] cmd_;
  for (int i=0; i= NSIG) return;
#ifdef HAVE_SIGNAL
  signal(sig, (handler_type)handler);
#endif
  signals[sig] = this;
  mysigs_[sig] = 1;
}

void
Debugger::handle_defaults()
{
#ifdef SIGSEGV
  handle(SIGSEGV);
#endif
#ifdef SIGFPE
  handle(SIGFPE);
#endif
#ifdef SIGQUIT
  handle(SIGQUIT);
#endif
#ifdef SIGIOT
  handle(SIGIOT);
#endif
#ifdef SIGINT
  if (handle_sigint_)
      handle(SIGINT);
#endif
#ifdef SIGHUP
  handle(SIGHUP);
#endif
#ifdef SIGBUS
  handle(SIGBUS);
#endif
}

void
Debugger::set_exec(const char *exec)
{
  delete[] exec_;
  if (exec) {
      exec_ = new char[strlen(exec)+1];
      strcpy(exec_, exec);
    }
  else {
      exec_ = 0;
    }
}

void
Debugger::set_prefix(const char *p)
{
  delete[] prefix_;
  if (p) {
      prefix_ = new char[strlen(p)+1];
      strcpy(prefix_, p);
    }
  else {
      prefix_ = 0;
    }
}

void
Debugger::set_prefix(int i)
{
  char p[128];
  sprintf(p, "%3d: ", i);
  set_prefix(p);
}

void
Debugger::default_cmd()
{
#ifdef __GNUG__
  int gcc = 1;
#else
  int gcc = 0;
#endif
  int has_x11_display = (getenv("DISPLAY") != 0);

  if (!gcc && sizeof(void*) == 8 && has_x11_display) {
      set_cmd("xterm -title \"$(PREFIX)$(EXEC)\" -e dbx -p $(PID) $(EXEC) &");
    }
  else if (has_x11_display) {
      set_cmd("xterm -title \"$(PREFIX)$(EXEC)\" -e gdb $(EXEC) $(PID) &");
    }
  else {
      set_cmd(0);
    }
}

void
Debugger::set_cmd(const char *cmd)
{
  delete[] cmd_;
  if (cmd) {
      cmd_ = new char[strlen(cmd)+1];
      strcpy(cmd_, cmd);
    }
  else {
      cmd_ = 0;
    }
}

void
Debugger::debug(const char *reason)
{
  ExEnv::outn() << prefix_ << "Debugger::debug: ";
  if (reason) ExEnv::outn() << reason;
  else ExEnv::outn() << "no reason given";
  ExEnv::outn() << endl;

#ifndef HAVE_SYSTEM
  abort();
#else
  if (cmd_) {
      int pid = getpid();
      // contruct the command name
      const int cmdlen = 512;
      char cmd[cmdlen];
      cmd[0] = '\0';
      for (char *c=cmd_; *c;) {
          if (!strncmp("$(PID)",c,6)) {
              append(cmd,pid,cmdlen);
              c += 6;
            }
          else if (!strncmp("$(EXEC)",c,7)) {
              if (exec_) append(cmd,exec_,cmdlen);
              c += 7;
            }
          else if (!strncmp("$(PREFIX)",c,9)) {
              if (prefix_) append(cmd,prefix_,cmdlen);
              c += 9;
            }
          else {
              append(cmd,*c,cmdlen);
              c++;
            }
        }
      // start the debugger
      ExEnv::outn() << prefix_ << "Debugger: starting \"" << cmd << "\"" << endl;
      debugger_ready_ = 0;
      system(cmd);
      // wait until the debugger is ready
      if (sleep_) {
          ExEnv::outn() << prefix_ << "Sleeping " << sleep_
               << " seconds to wait for debugger ..." << endl;
          sleep(sleep_);
      }
      if (wait_for_debugger_) {
          ExEnv::outn() << prefix_
                        << ": Spinning until debugger_ready_ is set ..." << endl;
          while(!debugger_ready_);
        }
    }
#endif
}

void
Debugger::got_signal(int sig)
{
  const char *signame;
  if (sig == SIGSEGV) signame = "SIGSEGV";
  else if (sig == SIGFPE) signame = "SIGFPE";
  else if (sig == SIGHUP) signame = "SIGHUP";
  else if (sig == SIGINT) signame = "SIGINT"; 
#ifdef SIGBUS
  else if (sig == SIGBUS) signame = "SIGBUS";
#endif
  else signame = "UNKNOWN SIGNAL";

  if (traceback_) {
      traceback(signame);
    }
  if (debug_) {
      debug(signame);
    }

  if (exit_on_signal_) {
      ExEnv::outn() << prefix_ << "Debugger: exiting" << endl;
      exit(1);
    }
  else {
      ExEnv::outn() << prefix_ << "Debugger: continuing" << endl;
    }

  //handle(sig);
}

void
Debugger::set_debug_on_signal(int v)
{
  debug_ = v;
}

void
Debugger::set_traceback_on_signal(int v)
{
  traceback_ = v;
}

void
Debugger::set_wait_for_debugger(int v)
{
  wait_for_debugger_ = v;
}

void
Debugger::set_exit_on_signal(int v)
{
  exit_on_signal_ = v;
}

void
Debugger::set_default_debugger(const Ref &d)
{
  if (default_debugger_) {
      default_debugger_->dereference();
      // let a smart pointer figure out what to do with the old debugger
      Ref old(default_debugger_);
    }
  if (d.pointer()) d.pointer()->reference();
  default_debugger_ = d.pointer();
}

Debugger *
Debugger::default_debugger()
{
  return default_debugger_;
}

#define SIMPLE_STACK (defined(linux) && defined(i386)) \
                     || (defined(__OSF1__) && defined(i860))

void
Debugger::traceback(const char *reason)
{
#ifdef HAVE_BACKTRACE
  ExEnv::outn() << prefix_ << "Debugger::traceback(using backtrace):";
  if (reason) ExEnv::outn() << reason;
  else ExEnv::outn() << "no reason given";
  ExEnv::outn() << endl;

  const int n = 100;
  void *p[n];
  int nret = backtrace(p,n);
  if (nret == 0) {
      ExEnv::outn() << prefix_ << "backtrace returned no state information" << std::endl;
    }
  for (int i=0; i= botstack
        && frame_pointer < topstack
        && frame_pointer[1] >= bottext
        && frame_pointer[1] < toptext) {
      ExEnv::outn() << prefix_ << "frame: " << (void*)frame_pointer;
      ExEnv::outn().flush();
      ExEnv::outn() << "  retaddr: " << frame_pointer[1] << endl;
      frame_pointer = (void**)*frame_pointer;
    }
#else
  ExEnv::outn() << prefix_ << "traceback not available for this arch" << endl;
#endif // SIMPLE_STACK
#endif // HAVE_BACKTRACE
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/misc/bug.h0000644001335200001440000001323710015701016016222 0ustar  cljanssusers//
// bug.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma interface
#endif

#ifndef _util_misc_bug_h
#define _util_misc_bug_h

#include 
#include 
#include 

namespace sc {

/** The Debugger class describes what should be done when a catastrophic
error causes unexpected program termination.  It can try things such as
start a debugger running where the program died or it can attempt to
produce a stack traceback showing roughly where the program died.  These
attempts will not always succeed.  */
class Debugger: public SavableState {
  protected:
    char *prefix_;
    char *exec_;
    char *cmd_;
    volatile int debugger_ready_;

    int debug_;
    int traceback_;
    int exit_on_signal_;
    int sleep_;
    int wait_for_debugger_;
    int handle_sigint_;
    int *mysigs_;

    void init();

    static Debugger *default_debugger_;
  public:
    Debugger(const char *exec = 0);

    /** The KeyVal constructor understands the following keywords:
        

        
debug
 Try to start a debugger when an error occurs.
        Doesn't work on all machines. The default is true, if possible.

        
traceback
 Try to print out a traceback extracting
        return addresses from the call stack.  Doesn't work on most
        machines.  The default is true, if possible.

        
exit
 Exit on errors.  The default is true.

        
wait_for_debugger
 When starting a debugger go into
        an infinite loop to give the debugger a chance to attach to the
        process.  The default is true.

        
sleep
 When starting a debugger wait this many
        seconds to give the debugger a chance to attach to the process.
        The default is 0.

        
handle_defaults
 Handle a standard set of signals
        such as SIGBUS, SIGSEGV, etc.  The default is true.

        
prefix
 Gives a string that is printed before each
        line that is printed by Debugger. The default is nothing.

        
cmd
 Gives a command to be executed to start the
        debugger.  The default varies with machine.
        
        
 */
    Debugger(const Ref&);

    Debugger(StateIn&);
    ~Debugger();

    /** The debug member attempts to start a debugger
        running on the current process. */
    virtual void debug(const char *reason = 0);
    /** The traceback member attempts a stack traceback
     for the current process.  A symbol table must be saved for
     the executable if any sense is to be made of the traceback.
     Tracebacks are currently available only for a limited number
     of architectures. */
    virtual void traceback(const char *reason = 0);
    /// Turn on or off debugging on a signel.  The default is on.
    virtual void set_debug_on_signal(int);
    /// Turn on or off traceback on a signel.  The default is on.
    virtual void set_traceback_on_signal(int);
    /// Turn on or off exit after a signel.  The default is on.
    virtual void set_exit_on_signal(int);
    /** Turn on or off running an infinite loop after the debugger is started.
        This loop gives the debugger a chance to attack to the process.
        The default is on. */
    virtual void set_wait_for_debugger(int);

    /// The Debugger will be actived when sig is caught.
    virtual void handle(int sig);
    /// This calls handle(int) with all of the major signals.
    virtual void handle_defaults();

    /// This sets a prefix which preceeds all messages printing by Debugger.
    virtual void set_prefix(const char *p);
    /// Set the prefix to the decimal represention of p followed by a ": ".
    virtual void set_prefix(int p);

    /** Sets the command to be exectuted when debug is called.
        The character sequence "$(EXEC)" is replaced by the executable
        name (see set_exec), "$(PID)" is replaced by the
        current process id, and "$(PREFIX)" is replaced by the
        prefix. */
    virtual void set_cmd(const char *);
    /// Calls set_cmd with a hopefully suitable default.
    virtual void default_cmd();
    /** Set the name of the exectuble for the current process.
        It is up to the programmer to set this, even if the Debugger
        is initialized with the KeyVal constructor. */
    virtual void set_exec(const char *);

    /// Called with signal sig is received.  This is mainly for internal use.
    virtual void got_signal(int sig);

    /// Set the global default debugger.  The initial value is null.
    static void set_default_debugger(const Ref &);
    /// Return the global default debugger.
    static Debugger *default_debugger();

    void save_data_state(StateOut&);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/misc/bugtest.cc0000644001335200001440000000424207452522327017275 0ustar  cljanssusers//
// bugtest.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

double bugtest_global_var_;
double t;

void
y()
{
  t = 1.0/bugtest_global_var_;
}

void
x(const Ref &d)
{
  d->traceback();
  y();
}

int
main(int argc, char **argv)
{
  const char *infile = SRCDIR "/bugtest.in";

  Ref keyval = new ParsedKeyVal(infile);

  Ref d;

  d << keyval->describedclassvalue("debug");
  if (d.null()) {
      d = new Debugger();
      d->handle_defaults();
      d->set_prefix(999);
      d->set_traceback_on_signal(1);
      d->set_debug_on_signal(1);
      d->set_exit_on_signal(0);
    }
  d->set_exec(argv[0]);

  d->traceback("no particular problem");
  //d->debug("no particular problem");
  x(d);

  StateOutText o("state.dat");
  SavableState::save_state(d.pointer(),o);
  o.flush();

  StateInText i("state.dat");
  d << SavableState::restore_state(i);

  d = 0;
  cout << indent << "bugtest: done" << endl;

  return 0;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/misc/bugtest.in0000644001335200001440000000034607333615146017317 0ustar  cljanssusers% Emacs should use -*- KeyVal -*- mode.

debug: (
  cmd = "/bin/echo $(PREFIX) OOPS process $(PID) executable $(EXEC)"
  prefix = "xyz:"
  wait_for_debugger = no
  handle_defaults = yes
  debug = yes
  traceback = yes
)
mpqc-2.3.1/src/lib/util/misc/ccaenv.cc0000644001335200001440000000442610223135027017046 0ustar  cljanssusers//
// ccaenv.cc
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Joseph Kenny 
// Maintainer: JK
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

using namespace sc;

int CCAEnv::initialized_ = 0;
ccaffeine::AbstractFramework CCAEnv::fw_;
gov::cca::Services CCAEnv::services_;
gov::cca::ports::BuilderService CCAEnv::bs_;
gov::cca::TypeMap CCAEnv::type_map_;
gov::cca::ComponentID CCAEnv::my_id_;
MPQC::ComponentFactory CCAEnv::component_factory_;

void 
CCAEnv::init(std::string &args)
{ 
  fw_ = ccaffeine::AbstractFramework::_create();
  fw_.initialize(args); 
  type_map_ = fw_.createTypeMap();
  services_ = fw_.getServices("uber","UberComponent",type_map_);
  my_id_    = services_.getComponentID();
  services_.registerUsesPort("bs","gov.cca.BuilderService",type_map_);
  bs_ = services_.getPort("bs");
  component_factory_ = MPQC::ComponentFactory::_create();
  services_.addProvidesPort(component_factory_, "MPQC::ComponentFactory",
                           "ccaffeine.ports.ComponentFactory",type_map_);
  initialized_=1; 
}

int
CCAEnv::initialized() 
{ return initialized_; }

ccaffeine::AbstractFramework* 
CCAEnv::get_framework() 
{ return &fw_; }

gov::cca::Services* 
CCAEnv::get_services()
{ return &services_; }

gov::cca::ports::BuilderService* 
CCAEnv::get_builder_service()
{ return &bs_; }

gov::cca::TypeMap* 
CCAEnv::get_type_map()
{ return &type_map_; }

gov::cca::ComponentID* 
CCAEnv::get_component_id()
{ return &my_id_; }

mpqc-2.3.1/src/lib/util/misc/ccaenv.h0000644001335200001440000000432710223135027016710 0ustar  cljanssusers//
// ccaenv.h
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Joseph Kenny 
// Maintainer: JK
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma interface
#endif

#ifndef _util_misc_ccaenv_h
#define _util_misc_ccaenv_h

#include 
#include 
#include 

namespace sc {

/** The CCAEnv class handles embedded CCA frameworks. */
class CCAEnv {
  private:
    static int initialized_;
    static ccaffeine::AbstractFramework fw_;
    static gov::cca::Services services_;
    static gov::cca::ports::BuilderService bs_;
    static gov::cca::TypeMap type_map_;
    static gov::cca::ComponentID my_id_;
    static MPQC::ComponentFactory component_factory_;

  public:
    /// Initialize the framework
    static void init(std::string &args);
    /// Return nonzero if CCAEnv has been initialized.
    static int initialized();
    /// Returns pointer to framework
    static ccaffeine::AbstractFramework* get_framework();
    /// Returns pointer to Services object
    static gov::cca::Services* get_services();
    /// Returns pointer to BuilderService object
    static gov::cca::ports::BuilderService* get_builder_service();
    /// Returns pointer to type map
    static gov::cca::TypeMap* get_type_map(); 
    /// Returns pointer to "uber" component's ComponentID
    static gov::cca::ComponentID* get_component_id();
};

}

#endif
mpqc-2.3.1/src/lib/util/misc/comptest.cc0000644001335200001440000000467707452522327017472 0ustar  cljanssusers//
// comptest.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#ifdef HAVE_CONFIG_H
#include 
#endif
#include 

using namespace std;
using namespace sc;

#ifdef EXPLICIT_TEMPLATE_INSTANTIATION
template class NCResult;
#endif

class A: public Compute {
  public:
    A();
    Resultint i;
    AccResultdouble a;
    void compute();
    void print();
};

A::A():i(this),a(this)
{
  a.set_desired_accuracy(0.1);
  a.set_actual_accuracy(0.1);
  a.result_noupdate() = 0.0;
  a.computed() = 1;
}

void
A::compute()
{
  cout << "computing";
  if (i.needed()) {
      i.result_noupdate() = 5;
      i.computed() = 1;
      cout << " i";
    }
  if (a.needed()) {
      a.result_noupdate() += 0.001;
      a.computed() = 1;
      cout << " a";
      a.set_actual_accuracy(a.desired_accuracy());
    }
  cout << endl;
}

void
A::print()
{
  cout << "A: i = " << (int) i << ", a = "
       << setw(5) << setprecision(3) << (double)a << endl;
}

main()
{
  A a;

  cout << "should not compute a" << endl;
  a.print();

  a.a.set_desired_accuracy(0.01);

  cout << "should compute a" << endl;
  a.print();

  a.a.set_desired_accuracy(0.1);

  cout << "should not compute a" << endl;
  a.print();

  a.a.set_desired_accuracy(0.01);

  cout << "should not compute a" << endl;
  a.print();

  a.a.set_desired_accuracy(0.001);

  cout << "should compute a" << endl;
  a.print();
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/misc/comptmpl.h0000644001335200001440000001305207452522327017314 0ustar  cljanssusers//
// comptmpl.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

namespace sc {

/** Result are members of Compute specializations that keep track of
  whether or not a particular result should be computed or if it has
  already been computed.  For non-class template parameters, use
  NCResult. */
template 
class Result: public ResultInfo {
  private:
    T _result;
  public:
    Result(Compute*c):ResultInfo(c) {};
    Result(const Result &r, Compute*c):ResultInfo(c)
    { _result=r._result; }
    operator T&() { update(); return _result; };
    T* operator ->() { update(); return &_result; };
    T& result() { update(); return _result; };
    T& result_noupdate() { return _result; };
    const T& result_noupdate() const { return _result; };
    void operator=(const T& a) { _result = a; }
    void operator=(const Result &r)
       { ResultInfo::operator=(r); _result = r._result; };
};

/** This is similar to Result, but can be used with
    non-class types. */
template 
class NCResult: public ResultInfo {
  private:
    T _result;
  public:
    NCResult(Compute*c):ResultInfo(c) {};
    NCResult(const NCResult &r, Compute*c):ResultInfo(c)
    { _result=r._result; }
    operator T&() { update(); return _result; };
    T& result() { update(); return _result; };
    T& result_noupdate() { return _result; };
    const T& result_noupdate() const { return _result; };
    void operator=(const T& a) { _result = a; }
    void operator=(const NCResult &r)
       { ResultInfo::operator=(r); _result = r._result; };
};

/** This associates a result datum with an accuracy.  If the result datum
    is to be saved or restored use SSAccResult. */
template 
class AccResult: public AccResultInfo {
  private:
    T _result;
  public:
    AccResult(Compute*c):AccResultInfo(c) {};
    AccResult(const AccResult &r, Compute*c):AccResultInfo(c)
    { _result=r._result; }
    operator T&() { update(); return _result; };
    T* operator ->() { update(); return &_result; };
    T& result() { update(); return _result; };
    T& result_noupdate() { return _result; };
    const T& result_noupdate() const { return _result; };
    void operator=(const T& a) { _result = a; }
    void operator=(const AccResult &r)
       { AccResultInfo::operator=(r); _result = r._result; };
    void restore_state(StateIn&s) {
      AccResultInfo::restore_state(s);
    }
    void save_data_state(StateOut&s)
    {
      AccResultInfo::save_data_state(s);
    }
    AccResult(StateIn&s,Compute*c): AccResultInfo(s,c) {}
};

/** This associates a result datum with an accuracy.  The
    datum must be a SavableState and will be saved and restored. */
template 
class SSAccResult: public AccResultInfo {
  private:
    T _result;
  public:
    SSAccResult(Compute*c):AccResultInfo(c) {};
    SSAccResult(const SSAccResult &r, Compute*c):AccResultInfo(c)
    { _result=r._result; }
    operator T&() { update(); return _result; };
    T* operator ->() { update(); return &_result; };
    T& result() { update(); return _result; };
    T& result_noupdate() { return _result; };
    const T& result_noupdate() const { return _result; };
    void operator=(const T& a) { _result = a; }
    void operator=(const SSAccResult &r)
       { AccResultInfo::operator=(r); _result = r._result; };
    void restore_state(StateIn&s) {
      AccResultInfo::restore_state(s);
      _result.restore_state(s);
    }
    void save_data_state(StateOut&s)
    {
      AccResultInfo::save_data_state(s);
      _result.save_data_state(s);
    }
    SSAccResult(StateIn&s,Compute*c): AccResultInfo(s,c), _result(s) {}
};

/** This associates a result non-class datum with an accuracy. */
template 
class NCAccResult: public AccResultInfo {
  private:
    T _result;
  public:
    NCAccResult(Compute*c):AccResultInfo(c) {};
    NCAccResult(const NCAccResult &r, Compute*c):AccResultInfo(c)
    { _result=r._result; }
    operator T&() { update(); return _result; };
    T& result() { update(); return _result; };
    T& result_noupdate() { return _result; };
    const T& result_noupdate() const { return _result; };
    void operator=(const T& a) { _result = a; }
    void operator=(const NCAccResult &r)
       { AccResultInfo::operator=(r); _result = r._result; };
    void restore_state(StateIn&s) {
      AccResultInfo::restore_state(s);
      s.get(_result);
    }
    void save_data_state(StateOut&s)
    {
      AccResultInfo::save_data_state(s);
      s.put(_result);
    }
    NCAccResult(StateIn&s,Compute*c): AccResultInfo(s,c) {s.get(_result);}
};

}

// ///////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/misc/compute.cc0000644001335200001440000001216610245263022017264 0ustar  cljanssusers//
// compute.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#ifdef HAVE_CONFIG_H
#include 
#endif
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

#ifdef EXPLICIT_TEMPLATE_INSTANTIATION
template class Result;
template class Result;
template class NCAccResult;
#endif

Compute::Compute()
{
}

Compute::~Compute()
{
}

void
Compute::add(ResultInfo*r)
{
  _results.insert(r);
}

void
Compute::obsolete()
{
  // go thru all of the results and mark them as obsolete
  for (std::set::iterator i = _results.begin();
       i!=_results.end(); i++) {
      (*i)->computed() = 0;
    }
}

////////////////////////////////////////////////////////////////////////

ResultInfo::ResultInfo(Compute*c):
  _compute(0),_computed(0),_c(c)
{
  c->add(this);
}

void
ResultInfo::update() {
  if (!computed()) {
      int oldcompute = compute(1);
      _c->compute();
      compute() = oldcompute;
      if (!computed()) {
          ExEnv::errn() << "ResultInfo::update: nothing was computed" << endl;
          abort();
        }
    }
}

ResultInfo::~ResultInfo()
{
}

ResultInfo::ResultInfo(StateIn&s,Compute*c):
  _c(c)
{
  s.get(_compute);
  s.get(_computed);

  c->add(this);
}

ResultInfo::ResultInfo(const ResultInfo&r, Compute*c) :
  _c(c)
{
  _compute=r._compute;
  _computed=r._computed;
  
  c->add(this);
}

void
ResultInfo::restore_state(StateIn&s)
{
  s.get(_compute);
  s.get(_computed);
}

void
ResultInfo::save_data_state(StateOut&s)
{
  s.put(_compute);
  s.put(_computed);
}

ResultInfo&
ResultInfo::operator=(const ResultInfo&r)
{
  _compute=r._compute;
  _computed=r._computed;
  return *this;
}

int
ResultInfo::needed() const
{
  return _compute && (!_computed);
}

/////////////////////////////////////////////////////////////////////////

AccResultInfo::AccResultInfo(Compute*c):
  ResultInfo(c),
  _actual_accuracy(0.0),
  _desired_accuracy(0.01)
{
}

AccResultInfo::~AccResultInfo()
{
}

double
AccResultInfo::actual_accuracy() const
{
  return _actual_accuracy;
}

double
AccResultInfo::desired_accuracy() const
{
  return _desired_accuracy;
}

void
AccResultInfo::set_desired_accuracy(double a)
{
  _desired_accuracy = a;
  if (_desired_accuracy < _actual_accuracy &&
      (fabs(_actual_accuracy)-fabs(_desired_accuracy)) > DBL_EPSILON) {
      computed() = 0;
    }
}

void
AccResultInfo::set_actual_accuracy(double a)
{
  _actual_accuracy = a;
  computed() = 1;
}

AccResultInfo::AccResultInfo(StateIn&s,Compute*c):
  ResultInfo(s,c)
{
  s.get(_actual_accuracy);
  s.get(_desired_accuracy);
}

AccResultInfo::AccResultInfo(const AccResultInfo&a, Compute*c) :
  ResultInfo(a,c)
{
  _actual_accuracy=a._actual_accuracy;
  _desired_accuracy=a._desired_accuracy;
}

void
AccResultInfo::restore_state(StateIn&s)
{
  ResultInfo::restore_state(s);
  s.get(_actual_accuracy);
  s.get(_desired_accuracy);
}

void
AccResultInfo::save_data_state(StateOut&s)
{
  ResultInfo::save_data_state(s);
  s.put(_actual_accuracy);
  s.put(_desired_accuracy);
}

AccResultInfo&
AccResultInfo::operator=(const AccResultInfo&a)
{
  ResultInfo::operator=(a);
  _actual_accuracy=a._actual_accuracy;
  _desired_accuracy=a._desired_accuracy;
  return *this;
}

int
AccResultInfo::needed() const
{
  return compute() && !computed_to_desired_accuracy();
}

void
AccResultInfo::update() {
  if (!computed_to_desired_accuracy()) {
      int oldcompute = compute(1);
      _c->compute();
      compute() = oldcompute;
      if (!computed()) {
          ExEnv::outn() << "AccResultInfo::update: nothing was computed"
                       << endl;
          abort();
        }
      if (_actual_accuracy > _desired_accuracy) {
          throw ToleranceExceeded("AccResultInfo::update(): "
                                  "desired accuracy not achieved",
                                  __FILE__, __LINE__,
                                  _desired_accuracy, _actual_accuracy);
        }
    }
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/misc/compute.h0000644001335200001440000001057307556130162017137 0ustar  cljanssusers//
// compute.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma interface
#endif

#ifndef _util_misc_compute_h
#define _util_misc_compute_h

#include 

#include 
#include 

namespace sc {

class ResultInfo;
class StateIn;
class StateOut;

typedef ResultInfo* ResultInfoP;

/** The Compute class provides a means of keeping results up
    to date.  Derived classes can have member data which is
    registered with the compute class.  When this member data
    is accessed and it is not available, the compute member
    function is called.  The compute member must be implemented
    in derived classes and is responsible for computed the
    requested result. */
class Compute
{
   friend class ResultInfo;
   friend class AccResultInfo;
  private:
    std::set _results;
    void add(ResultInfo*);

    // Prohibit copy
    Compute(const Compute&) {};

  protected:
    /** Recompute at least the results that have compute true
        and are not already computed.  This should only be called
        by Result's members. */
    virtual void compute() = 0;
  public:
    Compute();
    virtual ~Compute();

    /** Marks all results as being out of date.  Any subsequent access
        to results will cause Compute::compute() to be called. */
    virtual void obsolete();
};

/** This is a base class for all of Compute's result types.  Usually
 Result will be used to create a result that has a particular datum
 associated with it, however a ResultInfo can also be declared to keep
 track of datum's for which it is awkward to use Result_dec. */
class ResultInfo
{
  protected:
    int _compute;
    int _computed;
    Compute* _c;
    // This make sure that the datum is up to date.  If it is not then
    // Compute::compute() will be called.
    virtual void update();
  protected:
    ResultInfo(StateIn&,Compute*);
    ResultInfo(const ResultInfo&,Compute*);
    virtual void save_data_state(StateOut&);
    virtual void restore_state(StateIn&);
    ResultInfo& operator=(const ResultInfo&);
  public:
    ResultInfo(Compute*c);
    virtual ~ResultInfo();
    int& compute() { return _compute; }
    const int& compute() const { return _compute; }
    int compute(int c) { int r = _compute; _compute = c; return r; }
    int& computed() { return _computed; }
    const int& computed() const { return _computed; }
    virtual int needed() const;
};

/** This is like ResultInfo but the accuracy with which a result was
 computed as well as the desired accuracy are stored. */
class AccResultInfo: public ResultInfo
{
  private:
    double _actual_accuracy;
    double _desired_accuracy;
  protected:
    AccResultInfo(StateIn&,Compute*);
    AccResultInfo(const AccResultInfo&,Compute*);
    virtual void save_data_state(StateOut&);
    virtual void restore_state(StateIn&);
    AccResultInfo& operator=(const AccResultInfo&);
    void update();
  public:
    AccResultInfo(Compute*c);
    ~AccResultInfo();
    double actual_accuracy() const;
    double desired_accuracy() const;
    void set_desired_accuracy(double);
    void set_actual_accuracy(double);
    int computed_to_desired_accuracy() const
        { return computed() && _actual_accuracy <= _desired_accuracy; }
    int needed() const;
};

}

#include 

namespace sc {

typedef NCResult Resultint;
typedef NCResult Resultdouble;
typedef NCAccResult AccResultdouble;

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/misc/exenv.cc0000644001335200001440000000736207452522327016753 0ustar  cljanssusers//
// exenv.cc
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#include 
#include 
#include 
#include 

#include 

#ifdef HAVE_PWD_H
#include 
#endif
#ifdef HAVE_SYS_TYPES_H
#include 
#endif

#include 
#include 

#ifdef HAVE_NIAMA
#include 
#include 
#endif

using namespace std;
using namespace sc;

int ExEnv::initialized_ = 0;
size_t ExEnv::mem_ = 0;
int ExEnv::nproc_ = 0;
int *ExEnv::argc_ = 0;
char ***ExEnv::argv_ = 0;
char ExEnv::hostname_[256] = { '\0' };
char ExEnv::username_[9] = { '\0' };
ostream *ExEnv::out_ = 0;
ostream *ExEnv::nullstream_ = 0;

const char *
ExEnv::program_name()
{
  if (argc_ == 0 || *argc_ == 0) return 0;
  char *start = strrchr((*argv_)[0],'/');
  if (!start) start = (*argv_)[0];
  else start++;
  return start;
}

std::ostream &
ExEnv::out0()
{
  if (!SCFormIO::get_debug()
      && SCFormIO::get_printnode() != SCFormIO::get_node()) {
      if (!nullstream_) {
          ofstream *nullofstream = new ofstream;
          if (nullofstream->bad() || nullofstream->fail())
              nullofstream->open("/dev/null");
          nullstream_ = nullofstream;
        }
    return *nullstream_;
    }

  return outn();
}

void
ExEnv::init(int &argcref, char **&argvref)
{
  argc_ = &argcref;
  argv_ = &argvref;

#ifdef HAVE_GETHOSTNAME
  gethostname(hostname_, 256);
#else
  strcpy(hostname_, "UNKNOWN");
#endif

  memset(username_,0,9);
#if defined(HAVE_GETPWUID) && defined(HAVE_GETEUID)
  struct passwd *pw = getpwuid(geteuid());
  if (pw && pw->pw_name) {
      strncpy(username_, pw->pw_name, 9);
      username_[8] = 0;
    }
  else {
      strcpy(username_,"UNKNOWN");
    }
#else
  strcpy(username_,"UNKNOWN");
#endif

  initialized_ = 1;

#ifdef HAVE_NIAMA
#if 0
  using namespace NIAMA;

  CORBA::ORB_var orb = CORBA::ORB_init(*argc_, *argv_, "mico-local-orb");
  CORBA::BOA_var boa = orb->BOA_init(*argc_, *argv_, "mico-local-boa");
  CORBA::Object_var obj = orb->bind("IDL:NIAMA/Machine:1.0");
  if (CORBA::is_nil (obj)) {
      ExEnv::outn() << "could not bind to NIAMA server ... giving up" << endl;
      return;
    }
  Machine_var machine = Machine::_narrow (obj);
  if (CORBA::is_nil(machine)) {
      return;
    }

  nproc_ = machine->n_processor();
  mem_ = machine->memory();

  ExEnv::outn() << "ExEnv::init: NIAMA: nproc = " << nproc_ << endl;
  ExEnv::outn() << "ExEnv::init: NIAMA: memory = " << mem_ << endl;
#else
  using namespace NIAMA;
  // init ORB
  CORBA::ORB_var orb = CORBA::ORB_init(*argc_, *argv_, "mico-local-orb");

  // server side
  Machine_impl* machine = new Machine_impl;

  nproc_ = machine->n_processor();
  mem_ = machine->memory();

  CORBA::release(machine);
  
#endif
#endif
}

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/misc/exenv.h0000644001335200001440000000572110306063234016577 0ustar  cljanssusers//
// exenv.h
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma interface
#endif

#ifndef _util_misc_exenv_h
#define _util_misc_exenv_h

#include 

#include 

#include 

#include 

namespace sc {

/** The ExEnv class is used to find out about how
    the program is being run. */
class ExEnv {
  protected:
    static int initialized_;
    static int *argc_;
    static char ***argv_;
    static char hostname_[256];
    static char username_[9];

    static size_t mem_;
    static int nproc_;

    static std::ostream *out_;
    static std::ostream *nullstream_;
  public:
    /// Set the argument count and vector.
    static void init(int &argcref, char **&argvref);
    /// Return nonzero if ExEnv has been initialized.
    static int initialized() { return argc_ != 0; }
    /// Return an reference to the argument count.
    static int &argc() { return *argc_; }
    /// Return an reference to the argument vector.
    static char **&argv() { return *argv_; }
    /// Return argv[0] with the path removed.
    static const char *program_name();
    /// Return the host name.
    static const char *hostname() { return hostname_; }
    /// Return the user name.
    static const char *username() { return username_; }

    static void set_out(std::ostream *o) { SCFormIO::init_ostream(*o);out_=o; }
    /// Return an ostream that writes from all nodes.
    static std::ostream &outn() { if (!out_)set_out(&std::cout);return *out_; }
    /// Return an ostream for error messages that writes from all nodes.
    static std::ostream &errn() { return outn(); }
    /// Return an ostream that writes from node 0.
    static std::ostream &out0();
    /// Return an ostream for error messages that writes from node 0.
    static std::ostream &err0() { return out0(); }

    /// The amount of memory on this node.
    static size_t memory() { return mem_; }
    /// The number of processors on this node.
    static int nproc() { return nproc_; }
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/misc/formio.cc0000644001335200001440000001377107452522327017122 0ustar  cljanssusers//
// formio.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 

#include  // for vsprintf
#include 
#include 
#include 

using namespace std;
using namespace sc;

char *SCFormIO::default_basename_ = 0;
int  SCFormIO::ready_ = 0;
int  SCFormIO::xalloc_inited_ = 0;
long SCFormIO::nindent_ = 0;
long SCFormIO::indent_size_ = 0;
long SCFormIO::skip_indent_ = 0;
long SCFormIO::verbose_ = 0;
long SCFormIO::initialized_ = 0;
int SCFormIO::node_to_print_ = 0;
int SCFormIO::debug_ = 0;
int SCFormIO::parallel_ = 0;
int SCFormIO::me_ = 0;

char *
SCFormIO::fileext_to_filename(const char *ext)
{
  const char *basename;

  if (default_basename_) basename = default_basename_;
  else basename = "SC";

  char * res = new char[strlen(basename) + strlen(ext) + 1];
  strcpy(res, basename);
  strcat(res, ext);

  return res;
}

void
SCFormIO::set_default_basename(const char *basename)
{
  if (default_basename_) delete[] default_basename_;

  if (basename)
      default_basename_ = strcpy(new char[strlen(basename)+1], basename);
  else
      default_basename_ = 0;
}

const char *
SCFormIO::default_basename()
{
  return default_basename_;
}

int
SCFormIO::set_printnode(int n)
{
  int r = node_to_print_;
  node_to_print_ = n;
  return r;
}

void
SCFormIO::set_debug(int n)
{
  debug_ = n;
}

void
SCFormIO::init_mp(int me)
{
  if (!ready_) init();
  me_ = me;
  parallel_=1;
}

void
SCFormIO::init_ostream(ostream &o)
{
  if (!xalloc_inited_) {
      xalloc_inited_ = 1;
      nindent_ = ios::xalloc();
      indent_size_ = ios::xalloc();
      skip_indent_ = ios::xalloc();
      verbose_ = ios::xalloc();
      initialized_ = ios::xalloc();
    }

  if (o.iword(initialized_)) return;

  o.iword(skip_indent_) = 0;
  o.iword(indent_size_) = 0;
  o.iword(nindent_) = 2;
  o.iword(verbose_) = 0;
  o.iword(initialized_) = 1;
}

void
SCFormIO::init()
{
  ready_ = 1;

  init_ostream(cout);
  init_ostream(cerr);
}

ios&
SCFormIO::indent(ios&o)
{
  if (!ready_) init();
  long &skip = o.iword(skip_indent_);
  if (skip) {
      skip--;
      return o;
    }
  if (debug_ && parallel_) {
      char nn[24];
      sprintf(nn,"node %5d:",me_);
      for (size_t i=0; i < strlen(nn); i++) o.rdbuf()->sputc(nn[i]);
    }
  long n = o.iword(nindent_);
  for (int i=0; isputc(' ');
  return o;
}

ios&
SCFormIO::incindent(ios&o)
{
  if (!ready_) init();
  long &n = o.iword(nindent_);
  long size = o.iword(indent_size_);
  if (size == 0) size = 2;
  else if (size < 0) size = 0;
  n += size;
  return o;
}

ios&
SCFormIO::decindent(ios&o)
{
  if (!ready_) init();
  long &n = o.iword(nindent_);
  long size = o.iword(indent_size_);
  if (size == 0) size = 2;
  else if (size < 0) size = 0;
  n -= size;
  if (n<0) n=0;
  return o;
}

long
SCFormIO::getindent(ios&o)
{
  if (!ready_) init();
  return o.iword(nindent_);
}

void
SCFormIO::setindent(ios&o, long n)
{
  if (!ready_) init();
  o.iword(nindent_) = n;
}

long
SCFormIO::getverbose(ios&o)
{
  if (!ready_) init();
  return o.iword(verbose_);
}

void
SCFormIO::setverbose(ios&o, long n)
{
  if (!ready_) init();
  o.iword(verbose_) = n;
}

ios&
SCFormIO::skipnextindent(ios&o)
{
  if (!ready_) init();
  o.iword(skip_indent_)++;
  return o;
}

ostream&
SCFormIO::copyright(ostream& o)
{
  o << indent
    << "Copyright (C) 1997 Limit Point Systems, Inc. and others."
    << endl;

  return o;
}

ostream&
SCFormIO::license(ostream& o)
{
  o << indent
    << "This program is open-source software; you can redistribute it and/or modify"
    << endl << indent
    << "it under the terms of the GNU General Public License as published by"
    << endl << indent
    << "the Free Software Foundation; either version 2 of the License, or"
    << endl << indent
    << "(at your option) any later version."
    << endl;

  return o;
}

ostream&
SCFormIO::warranty(ostream& o)
{
  o << indent
    << "This program is distributed in the hope that it will be useful,"
    << endl << indent
    << "but WITHOUT ANY WARRANTY; without even the implied warranty of"
    << endl << indent
    << "MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the"
    << endl << indent
    << "GNU General Public License for more details."
    << endl;

  return o;
}

ios&
sc::indent(ios& o)
{
  return SCFormIO::indent(o);
}

ios&
sc::decindent(ios& o)
{
  return SCFormIO::decindent(o);
}

ios&
sc::incindent(ios& o)
{
  return SCFormIO::incindent(o);
}

ios&
sc::skipnextindent(ios& o)
{
  return SCFormIO::skipnextindent(o);
}

/////////////////////////////////////////////////////////////////////////////

scprintf::scprintf(const char *fmt, ...)
{
  va_list args;
  
  va_start(args, fmt);

  str[0] = '\0';
  
  // hopefully this won't overflow
  if (fmt && fmt[0]!='\0') {
    if (vsprintf(str, fmt, args) > 1023) {
      ExEnv::errn() << indent << "scprintf overflow\n";
      abort();
    }
  }

  va_end(args);
}

ostream&
sc::operator<<(ostream& o, const scprintf& s)
{
  o << s.str << flush;
  return o;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/misc/formio.h0000644001335200001440000000620107452522327016752 0ustar  cljanssusers//
// formio.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_misc_formio_h
#define _util_misc_formio_h

#include 
#include 

namespace sc {

/** This utility class is used to print only on node 0 and to
    provide attractive indentation of output. */
class SCFormIO {
  private:
    static char *default_basename_;
    static int  ready_;
    static int  xalloc_inited_;
    static long nindent_;
    static long indent_size_;
    static long skip_indent_;
    static long verbose_;
    static long initialized_;
    static int node_to_print_;
    static int debug_;
    static int parallel_;
    static int me_;
    static void init();
  public:
    static std::ios& indent(std::ios&o);
    static std::ios& decindent(std::ios&o);
    static std::ios& incindent(std::ios&o);
    static std::ios& skipnextindent(std::ios&o);

    static void setverbose(std::ios&o, long v);
    static long getverbose(std::ios&o);
    static void setindent(std::ios&o, long column);
    static long getindent(std::ios&o);
    static int  set_printnode(int);
    static int  get_printnode() { return node_to_print_; }
    static void set_debug(int);
    static int  get_debug() { return debug_; }
    static void init_mp(int me);
    static int  get_node() { return me_; }

    static void set_default_basename(const char *);
    static const char *default_basename();
    static char *fileext_to_filename(const char *extension);

    static void init_ostream(std::ostream &);

    static std::ostream& license(std::ostream&);
    static std::ostream& warranty(std::ostream&);
    static std::ostream& copyright(std::ostream&);
};

std::ios& indent(std::ios&);

std::ios& decindent(std::ios&);

std::ios& incindent(std::ios&);

std::ios& skipnextindent(std::ios&);

// ///////////////////////////////////////////////////////////////////////////

class scprintf;
std::ostream& operator<<(std::ostream&, const scprintf&);

/** This class allows printf like output to put sent
    to an ostream. */
class scprintf {
  private:
    char str[1024];

  public:
    scprintf(const char*,...);
    friend std::ostream& sc::operator<<(std::ostream&, const scprintf&);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/misc/formiot.cc0000644001335200001440000000337407452522327017304 0ustar  cljanssusers//
// formiot.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

using namespace std;
using namespace sc;

int
main()
{
  int elem = ios::xalloc();
  cout << " elem = " << elem << endl;

  cout << indent << "l0" << endl;
  cout << incindent;
  cout << indent << "l1" << endl;
  cout << incindent;
  cout << indent << "l2" << endl;
  cout << indent << "l2" << endl;
  long ind = SCFormIO::getindent(cout);
  cout << indent << "xyz = " << skipnextindent;
  SCFormIO::setindent(cout,SCFormIO::getindent(cout) + 6);
  cout << indent << "lxyz0" << endl;
  cout << indent << "lxyz1" << endl;
  cout << indent << "lxyz2" << endl;
  SCFormIO::setindent(cout,ind);
  cout << decindent;
  cout << indent << "l1" << endl;
  cout << decindent;
  cout << indent << "l0" << endl;

  cout << indent << scprintf("%3d %10.5f",10,3.14) << endl;
}

mpqc-2.3.1/src/lib/util/misc/ieee.cc0000644001335200001440000000246107452701343016525 0ustar  cljanssusers/*
 * ieee.c
 *
 * Copyright (C) 1996 Limit Point Systems, Inc.
 *
 * Author: Curtis Janssen 
 * Maintainer: LPS
 *
 * This file is part of the SC Toolkit.
 *
 * The SC Toolkit is free software; you can redistribute it and/or modify
 * it under the terms of the GNU Library General Public License as published by
 * the Free Software Foundation; either version 2, or (at your option)
 * any later version.
 *
 * The SC Toolkit is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU Library General Public License for more details.
 *
 * You should have received a copy of the GNU Library General Public License
 * along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
 * the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
 *
 * The U.S. Government is granted a limited license as per AL 91-7.
 */

#include 

#ifdef SGI
#include 
namespace sc {
void
ieee_trap_errors()
{
  union fpc_csr fc;

  fc.fc_word = get_fpc_csr();
  fc.fc_struct.en_divide0 = 1;
  fc.fc_struct.en_invalid = 1;
  fc.fc_struct.en_overflow = 1;
  set_fpc_csr(fc.fc_word);
}
}

#else
namespace sc {
void
ieee_trap_errors()
{
}
} 
#endif
mpqc-2.3.1/src/lib/util/misc/ieee.h0000644001335200001440000000211007452701343016356 0ustar  cljanssusers/*
 * ieee.h
 *
 * Copyright (C) 1996 Limit Point Systems, Inc.
 *
 * Author: Curtis Janssen 
 * Maintainer: LPS
 *
 * This file is part of the SC Toolkit.
 *
 * The SC Toolkit is free software; you can redistribute it and/or modify
 * it under the terms of the GNU Library General Public License as published by
 * the Free Software Foundation; either version 2, or (at your option)
 * any later version.
 *
 * The SC Toolkit is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU Library General Public License for more details.
 *
 * You should have received a copy of the GNU Library General Public License
 * along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
 * the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
 *
 * The U.S. Government is granted a limited license as per AL 91-7.
 */

#ifndef _util_misc_ieee_h
#define _util_misc_ieee_h

namespace sc {

void ieee_trap_errors();

}

#endif
mpqc-2.3.1/src/lib/util/misc/math.h0000644001335200001440000000050710161342726016405 0ustar  cljanssusers
#ifndef _util_misc_math_h
#define _util_misc_math_h

#include 

#ifndef M_PI
#  define M_PI           3.14159265358979323846  /* pi */
#endif

#ifndef M_LN2
#  define M_LN2          0.69314718055994530942  /* log_e 2 */
#endif

#ifndef M_PI_2
#  define M_PI_2         1.57079632679489661923  /* pi/2 */
#endif

#endif
mpqc-2.3.1/src/lib/util/misc/newstring.h0000644001335200001440000000236107452522327017502 0ustar  cljanssusers//
// newstring.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_misc_newstring_h
#define _util_misc_newstring_h

#include 

#ifdef __cplusplus

namespace sc {

inline static char *
new_string(const char* s)
{
  if (!s) return 0;

  char *ret = new char[strlen(s)+1];
  strcpy(ret,s);
  return ret;
}

}

#endif
#endif
mpqc-2.3.1/src/lib/util/misc/regtime.cc0000644001335200001440000004165610245263023017253 0ustar  cljanssusers//
// regtime.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#ifdef HAVE_CONFIG_H
#  include 
#endif

#include 

#include 
#include 
#include 

// getrusage and gettimeofday don't exit under SUNMOS
// so if NX is being used call dclock() instead.
#ifdef HAVE_NX
#include 
#define HAVE_WALL_TIME 1
#define HAVE_CPU_TIME 0
#else //HAVE_NX
#include 
#include 
#ifdef HAVE_SYS_TIME_H
#  include 
#endif
#ifdef HAVE_SYS_TIMES_H
#  include 
#endif
#ifdef HAVE_SYS_RESOURCE_H
#  include 
#endif
#ifdef HAVE_UNISTD_H
#  include 
#endif
#define HAVE_WALL_TIME 1
#define HAVE_CPU_TIME 1
#endif //HAVE_NX

#ifdef HAVE_PERF
#  define HAVE_FLOPS 1
#else
#  define HAVE_FLOPS 0
#endif

#if HAVE_FLOPS
extern "C" {
#  include 
}
#endif

// AIX 3.2 has broken include files, likewise SunOS
#if defined(_AIX32) || defined(__sun)
extern "C" {
int getrusage (
  int Who,
  struct rusage *RUsage); }
#endif

#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

namespace sc {

//////////////////////////////////////////////////////////////////////

TimedRegion::TimedRegion(const char *name)
{
  name_ = strcpy(new char[strlen(name)+1], name);
  flops_ = wall_time_ = cpu_time_ = 0.0;
  up_ = 0;
  subregions_ = 0;
  next_ = prev_ = 0;
}

TimedRegion::~TimedRegion()
{
  delete[] name_;
  if (subregions_) while (subregions_->prev_) subregions_ = subregions_->prev_;
  delete subregions_;
  delete next_;
}

int
TimedRegion::nregion()
{
  int n = 1;
  if (subregions_) while (subregions_->prev_) subregions_ = subregions_->prev_;
  for (TimedRegion *i = subregions_; i!=0; i=i->next_) {
      n += i->nregion();
    }
  return n;
}

void
TimedRegion::get_region_names(const char *names[])
{
  names[0] = name();
  int n = 1;
  if (subregions_) while (subregions_->prev_) subregions_ = subregions_->prev_;
  for (TimedRegion *i = subregions_; i!=0; i=i->next_) {
      i->get_region_names(names + n);
      n += i->nregion();
    }
}

void
TimedRegion::get_depth(int *depth, int current_depth)
{
  depth[0] = current_depth;
  int n = 1;
  if (subregions_) while (subregions_->prev_) subregions_ = subregions_->prev_;
  for (TimedRegion *i = subregions_; i!=0; i=i->next_) {
      i->get_depth(depth + n, current_depth + 1);
      n += i->nregion();
    }
}

void
TimedRegion::get_wall_times(double *t)
{
  t[0] = wall_time_;
  int n = 1;
  if (subregions_) while (subregions_->prev_) subregions_ = subregions_->prev_;
  for (TimedRegion *i = subregions_; i!=0; i=i->next_) {
      i->get_wall_times(t + n);
      n += i->nregion();
    }
}

void
TimedRegion::get_cpu_times(double *t)
{
  t[0] = cpu_time_;
  int n = 1;
  if (subregions_) while (subregions_->prev_) subregions_ = subregions_->prev_;
  for (TimedRegion *i = subregions_; i!=0; i=i->next_) {
      i->get_cpu_times(t + n);
      n += i->nregion();
    }
}

void
TimedRegion::get_flops(double *t)
{
  t[0] = flops_;
  int n = 1;
  if (subregions_) while (subregions_->prev_) subregions_ = subregions_->prev_;
  for (TimedRegion *i = subregions_; i!=0; i=i->next_) {
      i->get_flops(t + n);
      n += i->nregion();
    }
}

TimedRegion *
TimedRegion::findinsubregion(const char *soughtname)
{
  if (!subregions_) {
      subregions_ = new TimedRegion(soughtname);
      subregions_->up_ = this;
      return subregions_;
    }
  int cmp = strcmp(subregions_->name_, soughtname);
  if (cmp < 0) {
      do {
          if (!subregions_->next_) {
              return subregions_->insert_after(soughtname);
            }
          subregions_ = subregions_->next_;
        } while ((cmp = strcmp(subregions_->name_, soughtname)) < 0);
      if (cmp == 0) return subregions_;
      subregions_ = subregions_->insert_before(soughtname);
    }
  else if (cmp > 0) {
      do {
          if (!subregions_->prev_) {
              return subregions_->insert_before(soughtname);
            }
          subregions_ = subregions_->prev_;
        } while ((cmp = strcmp(subregions_->name_, soughtname)) > 0);
      if (cmp == 0) return subregions_;
      subregions_ = subregions_->insert_after(soughtname);
    }
  return subregions_;
}

TimedRegion *
TimedRegion::insert_after(const char *name)
{
  TimedRegion *res = new TimedRegion(name);
  res->prev_ = this;
  res->next_ = this->next_;
  if (res->next_) res->next_->prev_ = res;
  res->up_ = up_;
  this->next_ = res;
  return res;
}

TimedRegion *
TimedRegion::insert_before(const char *name)
{
  TimedRegion *res = new TimedRegion(name);
  res->next_ = this;
  res->prev_ = this->prev_;
  if (res->prev_) res->prev_->next_ = res;
  res->up_ = up_;
  this->prev_ = res;
  return res;
}

void
TimedRegion::cpu_enter(double t)
{
  cpu_enter_ = t;
}

void
TimedRegion::wall_enter(double t)
{
  wall_enter_ = t;
}

void
TimedRegion::flops_enter(double f)
{
  flops_enter_ = f;
}

void
TimedRegion::cpu_exit(double t)
{
  cpu_time_ += t - cpu_enter_;
  cpu_enter_ = t;
}

void
TimedRegion::wall_exit(double t)
{
  wall_time_ += t - wall_enter_;
  wall_enter_ = t;
}

void
TimedRegion::flops_exit(double f)
{
  flops_ += f - flops_enter_;
  flops_enter_ = f;
}

//////////////////////////////////////////////////////////////////////

static ClassDesc RegionTimer_cd(
    typeid(RegionTimer),"RegionTimer",1,"public DescribedClass");

RegionTimer::RegionTimer(const Ref &keyval)
{
  KeyValValueboolean yes(1);
  KeyValValueboolean no(0);
  KeyValValuepchar defname("total");

  wall_time_ = keyval->booleanvalue("wall_time",yes);
  cpu_time_ = keyval->booleanvalue("cpu_time",yes);
  flops_ = keyval->booleanvalue("flops",no);

#if !HAVE_CPU_TIME
  cpu_time_ = 0;
#endif
#if !HAVE_WALL_TIME
  wall_time_ = 0;
#endif
#if !HAVE_FLOPS
  flops_ = 0;
#endif

#if HAVE_FLOPS
  if (flops_) {
      if (perf_reset() || perf_set_config(0, PERF_FLOPS) || perf_start())
          flops_ = 0;
    }
#endif

  char *topname = keyval->pcharvalue("name", defname);
  top_ = new TimedRegion(topname);
  if (cpu_time_) top_->cpu_enter(get_cpu_time());
  if (wall_time_) top_->wall_enter(get_wall_time());
  if (flops_) top_->flops_enter(get_flops());
  current_ = top_;
}

RegionTimer::RegionTimer(const char *topname, int cpu_time, int wall_time):
  wall_time_(0),
  cpu_time_(0),
  flops_(0),
  default_(0)
{
#if HAVE_CPU_TIME
  cpu_time_ = cpu_time;
#endif
#if HAVE_WALL_TIME
  wall_time_ = wall_time;
#endif
  top_ = new TimedRegion(topname);
  if (cpu_time_) top_->cpu_enter(get_cpu_time());
  if (wall_time_) top_->wall_enter(get_wall_time());
  if (flops_) top_->flops_enter(get_flops());
  current_ = top_;
}

RegionTimer::~RegionTimer()
{
  delete top_;
}

double
RegionTimer::get_cpu_time() const
{
#if defined(HAVE_NX)
  return 0.0;
#endif
  double res;
  struct rusage r;
  getrusage(RUSAGE_SELF,&r);
  res = r.ru_utime.tv_sec + r.ru_stime.tv_sec;
  res += 0.000001 * ( r.ru_utime.tv_usec + r.ru_stime.tv_usec );
  return res;
}

double
RegionTimer::get_wall_time() const
{
#if defined(HAVE_NX)
  return dclock();
#endif
  struct timeval tod;
  gettimeofday(&tod,0);
  return tod.tv_sec + 0.000001 * tod.tv_usec;
}

double
RegionTimer::get_flops() const
{
#if !HAVE_FLOPS
  return 0.0;
#else
  unsigned long long counter;
  perf_read(0,&counter);
  return (double)counter;
#endif
}

void
RegionTimer::enter(const char *name)
{
  current_ = current_->findinsubregion(name);
  if (cpu_time_) current_->cpu_enter(get_cpu_time());
  if (wall_time_) current_->wall_enter(get_wall_time());
  if (flops_) current_->flops_enter(get_flops());
}

void
RegionTimer::exit(const char *name, bool do_not_throw)
{
  if (!current_ || (name && strcmp(name, current_->name()))) {
      if (do_not_throw) {
          // we have an error but cannot throw.  ignore this call
          return;
        }
      else {
          throw ProgrammingError("region mismatch",
                                 __FILE__, __LINE__, this->class_desc());
        }
    }
  if (cpu_time_) current_->cpu_exit(get_cpu_time());
  if (wall_time_) current_->wall_exit(get_wall_time());
  if (flops_) current_->flops_exit(get_flops());
  if (! current_->up()) {
      if (do_not_throw) {
          // we have an error but cannot throw.  ignore this call
          return;
        }
      else {
          throw ProgrammingError("tried to exit top level",
                                 __FILE__, __LINE__, this->class_desc());
        }
    }
  current_ = current_->up();
}

void
RegionTimer::add_wall_time(const char *name, double t)
{
  if (wall_time_) {
    current_ = current_->findinsubregion(name);
    current_->wall_add(t);
    current_ = current_->up();
    }
}

void
RegionTimer::add_cpu_time(const char *name, double t)
{
  if (cpu_time_) {
    current_ = current_->findinsubregion(name);
    current_->cpu_add(t);
    current_ = current_->up();
    }
}

void
RegionTimer::add_flops(const char *name, double t)
{
  if (flops_) {
    current_ = current_->findinsubregion(name);
    current_->flops_add(t);
    current_ = current_->up();
    }
}


void
RegionTimer::enter_default()
{
  if (cpu_time_) default_->cpu_enter(get_cpu_time());
  if (wall_time_) default_->wall_enter(get_wall_time());
  if (flops_) default_->flops_enter(get_flops());
}

void
RegionTimer::exit_default()
{
  if (cpu_time_) default_->cpu_exit(get_cpu_time());
  if (wall_time_) default_->wall_exit(get_wall_time());
  if (flops_) default_->flops_exit(get_flops());
}

void
RegionTimer::set_default(const char *name)
{
  default_ = current_->findinsubregion(name);
}

void
RegionTimer::unset_default()
{
  default_ = 0;
}

void
RegionTimer::change(const char *newname, const char *oldname)
{
  if (!current_ || (oldname && strcmp(oldname, current_->name()))) {
      ExEnv::errn() << "RegionTimer::change("
           << "\"" << newname << "\","
           << "\"" << oldname << "\""
           << "):"
           << " current region"
           << " (\"" << current_->name() << "\")"
           << " doesn't match name"
           << endl;
      abort();
    }
  double cpu=0.0, wall=0.0, flops=0.0;
  if (cpu_time_) current_->cpu_exit(cpu = get_cpu_time());
  if (wall_time_) current_->wall_exit(wall = get_wall_time());
  if (flops_) current_->flops_exit(flops = get_flops());
  if (! current_->up()) {
      ExEnv::errn() << "RegionTimer::change: already at top level" << endl;
      abort();
    }
  current_ = current_->up();
  current_ = current_->findinsubregion(newname);
  if (cpu_time_) current_->cpu_enter(cpu);
  if (wall_time_) current_->wall_enter(wall);
  if (flops_) current_->flops_enter(flops);
}

int
RegionTimer::nregion() const
{
  return top_->nregion();
}

void
RegionTimer::get_region_names(const char *region_names[]) const
{
  top_->get_region_names(region_names);
}

void
RegionTimer::get_cpu_times(double *cpu_time) const
{
  top_->get_cpu_times(cpu_time);
}

void
RegionTimer::get_wall_times(double *wall_time) const
{
  top_->get_wall_times(wall_time);
}

void
RegionTimer::get_flops(double *flops) const
{
  top_->get_flops(flops);
}

void
RegionTimer::get_depth(int *depth) const
{
  top_->get_depth(depth);
}

void
RegionTimer::update_top() const
{
  if (cpu_time_) top_->cpu_exit(get_cpu_time());
  if (wall_time_) top_->wall_exit(get_wall_time());
  if (flops_) top_->flops_exit(get_flops());
}

void
RegionTimer::print(ostream& o) const
{
  update_top();

  int n = nregion();
  double *cpu_time = 0;
  double *wall_time = 0;
  double *flops = 0;
  const char *flops_name = 0;
  if (cpu_time_) {
      cpu_time = new double[n];
      get_cpu_times(cpu_time);
    }
  if (wall_time_) {
      wall_time = new double[n];
      get_wall_times(wall_time);
    }
  if (flops_) {
      flops = new double[n];
      get_flops(flops);
      if (cpu_time_) {
        for (int i=0; i 1.0e-10) flops[i] /= cpu_time[i]*1000000.;
          else flops[i] = 0.0;
          }
        flops_name = "MFLOP/S";
        }
      else if (wall_time_) {
        for (int i=0; i 1.0e-10) flops[i] /= wall_time[i]*1000000.;
          else flops[i] = 0.0;
          }
        flops_name = "MFLOP/WS";
        }
      else {
        for (int i=0; i maxwidth) maxwidth = width;
      if (cpu_time_ && cpu_time[i] > maxcputime) maxcputime = cpu_time[i];
      if (wall_time_ && wall_time[i] > maxwalltime) maxwalltime = wall_time[i];
      if (flops_ && flops[i] > maxflops) maxflops = flops[i];
    }

  size_t maxwallwidth = 4;
  while (maxwalltime >= 10.0) { maxwalltime/=10.0; maxwallwidth++; }

  size_t maxcpuwidth = 4;
  while (maxcputime >= 10.0) { maxcputime/=10.0; maxcpuwidth++; }

  size_t maxflopswidth = 4;
  if (flops_) {
    while (maxflops >= 10.0) { maxflops/=10.0; maxflopswidth++; }
    if (maxflopswidth < strlen(flops_name)) maxflopswidth = strlen(flops_name);
    }

  o.setf(ios::right);
  for (i=0; i default_regtimer;

RegionTimer *
RegionTimer::default_regiontimer()
{
  return default_regtimer.pointer();
}

void
RegionTimer::set_default_regiontimer(const Ref& t)
{
  default_regtimer = t;
}

//////////////////////////////////////////////////////////////////////
// Timer functions

Timer::Timer(const char *name):
  active_(false)
{
  timer_ = RegionTimer::default_regiontimer();
  if (timer_.nonnull() && name != 0) {
      name_ = name;
      timer_->enter(name);
      active_ = true;
    }
}

Timer::Timer(const Ref&t, const char *name):
  active_(false),
  timer_(t)
{
  if (timer_.nonnull() && name != 0) {
      name_ = name;
      timer_->enter(name);
      active_ = true;
    }
}

Timer::~Timer()
{
  if (active_) {
      timer_->exit(name_.c_str(), true);
    }
}

void
Timer::reset(const char *name)
{
  if (active_) {
      timer_->exit(name_.c_str());
      active_ = false;
    }
  if (timer_.nonnull() && name) {
      timer_->enter(name);
      name_ = name;
      active_ = true;
    }
}

//////////////////////////////////////////////////////////////////////
// Shorthand to manipulate the global region timer

void
tim_enter(const char *name) {
  if (default_regtimer.nonnull()) default_regtimer->enter(name);
}

void
tim_exit(const char *name)
{
  if (default_regtimer.nonnull()) default_regtimer->exit(name);
}

void
tim_set_default(const char *name)
{
  if (default_regtimer.nonnull()) default_regtimer->set_default(name);
}

void
tim_enter_default()
{
  if (default_regtimer.nonnull()) default_regtimer->enter_default();
}

void
tim_exit_default()
{
  if (default_regtimer.nonnull()) default_regtimer->exit_default();
}

void
tim_change(const char *name)
{
  if (default_regtimer.nonnull()) default_regtimer->change(name);
}

void
tim_print(int)
{
  if (default_regtimer.nonnull()) default_regtimer->print();
}

}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/misc/regtime.h0000644001335200001440000001240510173007051017100 0ustar  cljanssusers//
// regtime.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma interface
#endif

#ifndef _util_misc_regtime_h
#define _util_misc_regtime_h

#include 
#include 
#include 

namespace sc {

class TimedRegion {
  private:
    char *name_;
    TimedRegion *up_;
    TimedRegion *subregions_;
    TimedRegion *next_;
    TimedRegion *prev_;
    double cpu_time_;
    double wall_time_;
    double cpu_enter_;
    double wall_enter_;
    double flops_;
    double flops_enter_;

    TimedRegion *insert_after(const char *name);
    TimedRegion *insert_before(const char *name);
  public:
    TimedRegion(const char *name);
    ~TimedRegion();
    const char *name() const { return name_; }
    TimedRegion *findinsubregion(const char *);
    void cpu_enter(double);
    void wall_enter(double);
    void flops_enter(double);
    void cpu_exit(double);
    void wall_exit(double);
    void flops_exit(double);
    void cpu_add(double t) { cpu_time_ += t; }
    void wall_add(double t) { wall_time_ += t; }
    void flops_add(double t) { flops_ += t; }
    TimedRegion *up() const { return up_; }
    TimedRegion *subregions() const { return subregions_; }
    TimedRegion *next() const { return next_; }
    TimedRegion *prev() const { return prev_; }

    int nregion();
    void get_region_names(const char *names[]);
    void get_wall_times(double *);
    void get_cpu_times(double *);
    void get_flops(double *);
    void get_depth(int *, int depth = 0);
};

/** The RegionTimer class is used to record the time spent in a section of
code.  During the run of a code, enter and exit members are called to begin
and end timed sections.  The print member is used to display the obtained
times.  Multiple enter calls for a region with the same name aggregate the
timings. Nested regions are supported. */
class RegionTimer: public DescribedClass {
  protected:
    int wall_time_;
    int cpu_time_;
    int flops_;

    TimedRegion *top_;
    TimedRegion *current_;
    TimedRegion *default_;

  public:
    RegionTimer(const char *topname = "total",
                int cpu_time = 0, int wall_time = 1);
    RegionTimer(const Ref &);
    ~RegionTimer();
    void enter(const char * = 0);
    void change(const char *newname, const char * oldname = 0);
    void exit(const char * = 0, bool do_not_throw = false);
    void set_default(const char *);
    void unset_default();
    void enter_default();
    void exit_default();
    virtual void print(std::ostream& = ExEnv::out0()) const;

    void update_top() const;

    int nregion() const;
    void get_region_names(const char *names[]) const;
    void get_wall_times(double *) const;
    void get_cpu_times(double *) const;
    void get_flops(double *) const;
    void get_depth(int *) const;

    double get_wall_time() const;
    double get_cpu_time() const;
    double get_flops() const;

    void add_wall_time(const char *, double);
    void add_cpu_time(const char *, double);
    void add_flops(const char *, double);

    static RegionTimer *default_regiontimer();
    static void set_default_regiontimer(const Ref &);
};

/** The Timer class uses RegionTimer to time intervals in an exception safe
manner.  It will automatically call RegionTimer::enter when its constructor
is called and RegionTimer::exit when its destructor is called.  The reset
member can also result in RegionTimer's enter and exit routines being
called.  The programmer is responsible for making sure that timers are
exited in the reverse of the order that they are entered.  */
class Timer {
    Ref timer_;
    std::string name_;
    bool active_;
  public:
    /** Start timing a region using the default RegionTimer and activate
        the timer.  If a null name pointer is given, then the
        timer will not be activated. */
    Timer(const char *name);
    /** Start timing a region using the given RegionTimer. If a null name
        pointer is given, then the timer will not be activated. */
    Timer(const Ref &, const char *name);
    /** Stop timing a region, if active. */
    ~Timer();
    /** Stop timing the current region, if active.  If a new region name is
        passed in, start timing with that name.  If no region name is
        given, the Timer will be deactivated.  */
    void reset(const char * = 0);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/misc/scint.h0000644001335200001440000001256007731623427016607 0ustar  cljanssusers// This provides C99-like standard integer types.  It is based on boost.org
// code which has been modified for inclusion in the SC Toolkit.

//  (C) Copyright boost.org 1999. Permission to copy, use, modify, sell
//  and distribute this software is granted provided this copyright
//  notice appears in all copies. This software is provided "as is" without
//  express or implied warranty, and with no claim as to its suitability for
//  any purpose.

#ifndef util_misc_scint_h
#define util_misc_scint_h

#include 

#ifdef HAVE_STDINT_H

#include 

namespace sc {

typedef int8_t         sc_int8_t;
typedef int_least8_t   sc_int_least8_t;
typedef int_fast8_t    sc_int_fast8_t;
typedef uint8_t        sc_uint8_t;
typedef uint_least8_t  sc_uint_least8_t;
typedef uint_fast8_t   sc_uint_fast8_t;
                       
typedef int16_t        sc_int16_t;
typedef int_least16_t  sc_int_least16_t;
typedef int_fast16_t   sc_int_fast16_t;
typedef uint16_t       sc_uint16_t;
typedef uint_least16_t sc_uint_least16_t;
typedef uint_fast16_t  sc_uint_fast16_t;
                       
typedef int32_t        sc_int32_t;
typedef int_least32_t  sc_int_least32_t;
typedef int_fast32_t   sc_int_fast32_t;
typedef uint32_t       sc_uint32_t;
typedef uint_least32_t sc_uint_least32_t;
typedef uint_fast32_t  sc_uint_fast32_t;
                       
typedef intmax_t       sc_intmax_t;
typedef uintmax_t      sc_uintmax_t;
typedef int64_t        sc_int64_t;
typedef int_least64_t  sc_int_least64_t;
typedef int_fast64_t   sc_int_fast64_t;
typedef uint64_t       sc_uint64_t;
typedef uint_least64_t sc_uint_least64_t;
typedef uint_fast64_t  sc_uint_fast64_t;

}

#else

//  This is not a complete implementation of the 1999 C Standard stdint.h
//  header; it doesn't supply various macros which are not advisable for use in
//  C++ programs.

#include  // implementation artifact; not part of interface

namespace sc {

//  These are fairly safe guesses for some 16-bit, and most 32-bit and 64-bit
//  platforms.  For other systems, they will have to be hand tailored.
//  Because the fast types are assumed to be the same as the undecorated types,
//  it may be possible to hand tailor a more efficient implementation.

//  8-bit types  -------------------------------------------------------------//

# if UCHAR_MAX == 0xff
     typedef signed char     sc_int8_t;
     typedef signed char     sc_int_least8_t;
     typedef signed char     sc_int_fast8_t;
     typedef unsigned char   sc_uint8_t;
     typedef unsigned char   sc_uint_least8_t;
     typedef unsigned char   sc_uint_fast8_t;
# else
#    error defaults not correct; you must hand modify scint.h
# endif

//  16-bit types  ------------------------------------------------------------//

# if USHRT_MAX == 0xffff
     typedef short           sc_int16_t;
     typedef short           sc_int_least16_t;
     typedef short           sc_int_fast16_t;
     typedef unsigned short  sc_uint16_t;
     typedef unsigned short  sc_uint_least16_t;
     typedef unsigned short  sc_uint_fast16_t;
# else
#    error defaults not correct; you must hand modify scint.h
# endif

//  32-bit types  ------------------------------------------------------------//

# if UINT_MAX == 0xffffffff
     typedef int             sc_int32_t;
     typedef int             sc_int_least32_t;
     typedef int             sc_int_fast32_t;
     typedef unsigned int    sc_uint32_t;
     typedef unsigned int    sc_uint_least32_t;
     typedef unsigned int    sc_uint_fast32_t;
# elif ULONG_MAX == 0xffffffff
     typedef long            sc_int32_t;
     typedef long            sc_int_least32_t;
     typedef long            sc_int_fast32_t;
     typedef unsigned long   sc_uint32_t;
     typedef unsigned long   sc_uint_least32_t;
     typedef unsigned long   sc_uint_fast32_t;
# else
#    error defaults not correct; you must hand modify scint.h
# endif

//  64-bit types + intmax_t and uintmax_t  -----------------------------------//

#if defined(ULONGLONG_MAX) && !defined(ULLONG_MAX)
#    define ULLONG_MAX ULONGLONG_MAX
#endif

# ifdef ULLONG_MAX
//#    if ULLONG_MAX == 18446744073709551615 // 2**64 - 1
#    if ULONGLONG_MAX == (0xffffffffffffffffuLL) // uLL reqd for xlC
     typedef long long            sc_intmax_t;
     typedef unsigned long long   sc_uintmax_t;
     typedef long long            sc_int64_t;
     typedef long long            sc_int_least64_t;
     typedef long long            sc_int_fast64_t;
     typedef unsigned long long   sc_uint64_t;
     typedef unsigned long long   sc_uint_least64_t;
     typedef unsigned long long   sc_uint_fast64_t;
#    else
#       error defaults not correct; you must hand modify scint.h
#    endif
# elif ULONG_MAX != 0xffffffff

#    if ULONG_MAX == 18446744073709551615 // 2**64 - 1
     typedef long                 sc_intmax_t;
     typedef unsigned long        sc_uintmax_t;
     typedef long                 sc_int64_t;
     typedef long                 sc_int_least64_t;
     typedef long                 sc_int_fast64_t;
     typedef unsigned long        sc_uint64_t;
     typedef unsigned long        sc_uint_least64_t;
     typedef unsigned long        sc_uint_fast64_t;
#    else
#       error defaults not correct; you must hand modify scint.h
#    endif
# else // assume no 64-bit integers
#    error 64 bit integer types are required
     typedef sc_int32_t              sc_intmax_t;
     typedef sc_uint32_t             sc_uintmax_t;
# endif

}

#endif

#endif
mpqc-2.3.1/src/lib/util/misc/scinttest.cc0000644001335200001440000000061307731623727017644 0ustar  cljanssusers
#include 

#include 

using namespace sc;

main()
{
  std::cout << "sizeof(sc_int8_t) = " << sizeof(sc_int8_t) << std::endl;
  std::cout << "sizeof(sc_int16_t) = " << sizeof(sc_int16_t) << std::endl;
  std::cout << "sizeof(sc_int32_t) = " << sizeof(sc_int32_t) << std::endl;
  std::cout << "sizeof(sc_int64_t) = " << sizeof(sc_int64_t) << std::endl;

  return 0;
}
mpqc-2.3.1/src/lib/util/misc/string.h0000644001335200001440000000037310161342726016763 0ustar  cljanssusers
#ifndef _util_misc_string_h
#define _util_misc_string_h

#include 
#include 

namespace sc {

inline char * 
strdup (const char *string)
{
  return string ? strcpy ((char *) malloc (strlen (string) + 1), string) : 0;
}

}

#endif
mpqc-2.3.1/src/lib/util/misc/timer.h0000644001335200001440000000243707452701343016603 0ustar  cljanssusers/*
 * timer.h
 *
 * Copyright (C) 1996 Limit Point Systems, Inc.
 *
 * Author: Curtis Janssen 
 * Maintainer: LPS
 *
 * This file is part of the SC Toolkit.
 *
 * The SC Toolkit is free software; you can redistribute it and/or modify
 * it under the terms of the GNU Library General Public License as published by
 * the Free Software Foundation; either version 2, or (at your option)
 * any later version.
 *
 * The SC Toolkit is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU Library General Public License for more details.
 *
 * You should have received a copy of the GNU Library General Public License
 * along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
 * the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
 *
 * The U.S. Government is granted a limited license as per AL 91-7.
 */

#ifndef _util_misc_timer_h
#define _util_misc_timer_h

namespace sc {

  void tim_enter(const char *);
  void tim_exit(const char *);
  void tim_change(const char *);
  void tim_set_default(const char *);
  void tim_enter_default();
  void tim_exit_default();
  void tim_print(int);

}

#endif /* _util_misc_timer_h */
mpqc-2.3.1/src/lib/util/misc/tregtime.cc0000644001335200001440000000504510245263023017427 0ustar  cljanssusers//
// tregtime.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

#include 
#include 

#include 
static int (sc::KeyVal::*force_keyval_link)(const char*) = &sc::KeyVal::exists;

using namespace std;
using namespace sc;

int
main()
{
  int i;
  Ref tim = new RegionTimer("top", 1, 1);
  tim->enter("main");

  tim->enter("x");
  double x = 0.0;
  for (i=0; i<10000000; i++) {
      x += 0.0001;
    }
  tim->enter("subx");
  sleep(2);
  tim->exit("subx");
  ExEnv::outn() << indent << " x = " << x << endl;
  tim->exit("x");
  tim->enter("a");
  double a = 0.0;
  for (i=0; i<10000000; i++) {
      a += 0.0001;
    }
  tim->enter("subx");
  sleep(1);
  tim->exit("subx");
  ExEnv::outn() << indent << " a = " << a << endl;
  tim->exit("a");
  tim->enter("y");
  double y = 0.0;
  for (i=0; i<10000000; i++) {
      y += 0.0001;
    }
  ExEnv::outn() << indent << " y = " << y << endl;
  tim->change("z", "y");
  double z = 0.0;
  for (i=0; i<10000000; i++) {
      z += 0.0001;
    }
  ExEnv::outn() << " z = " << z << endl;
  tim->exit();
  tim->exit("main");

  RegionTimer::set_default_regiontimer(tim);

  Timer timertest("timertest");
  Timer r1("r1");
  r1.reset("r2");
  Timer r3("r3");
  r3.reset();
  r1.reset();

  {
    Timer x1("x1");
    Timer x2("x2");
    Timer x3("x3");
    // destructors are called in the reverse of the order of declaration
  }

  Timer y1("y1");
  y1.reset();

  tim->print();

  return 0;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/misc/units.cc0000644001335200001440000001366710245263023016762 0ustar  cljanssusers//
// units.cc
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#include 
#include 
#include 
#include 

#include 

using namespace std;
using namespace sc;

namespace sc {

//////////////////////////////////////////////////////////////////////
// Utility functions

static inline int eq(const char* a, const char* b)
{
  return !strcmp(a,b);
}

//////////////////////////////////////////////////////////////////////
// Units class definition

static ClassDesc Units_cd(typeid(Units),"Units",1,"public SavableState",
                          0, 0, create);

Units::Units(const char *strrep)
{
  if (strrep) strrep_ = strcpy(new char[strlen(strrep)+1], strrep);
  else strrep_ = 0;
  parse_unit();
}

Units::Units(char *strrep, Units::Storage action)
{
  if (action == Copy) {
      if (strrep) strrep_ = strcpy(new char[strlen(strrep)+1], strrep);
      else strrep_ = 0;
    }
  else {
      strrep_ = strrep;
    }
  parse_unit();
}

Units::Units(StateIn&s):
  SavableState(s)
{
  s.getstring(strrep_);
  parse_unit();
}

Units::~Units()
{
  delete[] strrep_;
}

void
Units::save_data_state(StateOut&s)
{
  s.putstring(strrep_);
}

double
Units::to(const Ref &units) const
{
  return to_atomic_units_/units->to_atomic_units_;
}

double
Units::from(const Ref &units) const
{
  return 1.0/to(units);
}

double
Units::to_atomic_units() const
{
  return to_atomic_units_;
}

double
Units::from_atomic_units() const
{
  return 1.0/to_atomic_units_;
}

const char *
Units::string_rep() const
{
  return strrep_;
}

void
Units::parse_unit()
{
  to_atomic_units_ = 1.0;

  int invert = 0;
  const char *rest = strrep_;

  while (rest) {
      const char *end = ::strpbrk(rest, " */");
      int nchar;
      if (end) {
          nchar = end - rest;
        }
      else {
          nchar = strlen(rest);
        }
      char *unitstring = new char[nchar+1];
      memcpy(unitstring,rest,nchar);
      unitstring[nchar] = '\0';

      // physical constants used for atomic unit conversion factors
      // from CRC Handbook 77th Ed. Tables 1&2 (CODATA 1986)
      const double a0 = 5.29177249e-11; // m
      //const double hbar = 1.05457266e-34; // J s
      const double e = 1.60217733e-19; // C
      const double me = 9.1093897e-31; // kg
      const double e0 = 8.854187817e-12; // F/m
      const double NA = 6.0221367e23; // mol-1 (from CRC Handbook)

      // derived au conversion factors
      const double Ea = e*e/((4.0*M_PI*e0)*a0); // J
      //const double time = hbar/Ea; // s

      // other conversions
      const double amu = 1.6605655e-27; // kg
      const double cal = 4.184; // J

      double factor = 1.0;
      if (eq(unitstring, "bohr")
          ||eq(unitstring, "bohrs")) {
        } 
      else if (eq(unitstring, "hartree")
               ||eq(unitstring, "hartrees")
               ||eq(unitstring, "Hartree")
               ||eq(unitstring, "Hartrees")) {
        }
      else if (eq(unitstring, "ev")
               ||eq(unitstring, "eV")) {
          factor = 1.0/27.2113834; // physics.nist.gov/constants
        }
      else if (eq(unitstring, "debye")) {
          factor = 1.0/2.541765; // several WWW sources
        }
      else if (eq(unitstring, "radian")
               ||eq(unitstring, "radians")) {
        }
      else if (eq(unitstring, "mol")
               ||eq(unitstring, "mole")) {
          factor = NA;
        }
      else if (eq(unitstring, "kcal")) {
          factor = 1000.0*cal/Ea;     
        }
      else if (eq(unitstring, "kcal_per_mol")) {
          factor = 1000.0*cal/(Ea*NA);     
        }
      else if (eq(unitstring, "N")
               ||eq(unitstring, "newton")) {
          factor = a0/Ea;
        }
      else if (eq(unitstring, "dyne")) {
          factor = 1.0e-5*a0/Ea;
        }
      else if (eq(unitstring, "m")
               ||eq(unitstring, "meter")) {
          factor = 1.0/a0;
        }
      else if (eq(unitstring, "cm")
               ||eq(unitstring, "centimeter")) {
          factor = 1.0e-2/a0;
        }
      else if (eq(unitstring, "angstrom")
               ||eq(unitstring, "angstroms")
               ||eq(unitstring, "aangstrom")
               ||eq(unitstring, "aangstroms")) {
          factor = 1.0e-10/a0;
        }
      else if (eq(unitstring, "amu")) {
          factor = amu/me;
        }
      else if (eq(unitstring, "degree")
               ||eq(unitstring, "degrees")) {
          factor = M_PI/180.0;
        }
      else {
          ExEnv::errn() << "Units: Cannot handle \"" << unitstring << "\"" << endl;
          abort();
        }
      delete[] unitstring;
      if (invert) factor = 1.0/factor;
      to_atomic_units_ *= factor;
      rest = ::strpbrk(rest, " */");
      while (rest && (*rest == ' ' || *rest == '*' || *rest == '/')) {
          if (*rest == '/') invert = !invert;
          rest++;
        }
    }
}

/////////////////////////////////////////////////////////////////////////////

}

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/misc/units.h0000644001335200001440000000465707452522327016636 0ustar  cljanssusers//
// units.h
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma interface
#endif

#ifndef _util_misc_units_h
#define _util_misc_units_h

#include 
#include 
#include 

namespace sc {

/// The Units class is used to perform unit converions.
class Units: public SavableState {
  protected:
    char *strrep_;
    double to_atomic_units_;

    void parse_unit();
  public:
    enum Storage { Steal, Copy };

    /// Create using a string representation, like "kcal/mol".
    Units(const char *strrep);
    /** Create using a string representation, like "kcal/mol".
        if Units::Steal is given is the second argment, the new
        Units object will delete the strrep argument when it is
        destroyed. */
    Units(char *strrep, Units::Storage = Units::Copy);
    /// Restore the state of a Units object from s.
    Units(StateIn& s);
    ~Units();

    /// The conversion factor from this to u.
    double to(const Ref &u) const;
    /// The conversion factor from u to this.
    double from(const Ref &u) const;

    /// The conversion factor from this to atomic units.
    double to_atomic_units() const;
    /// The conversion factor from atom units to this.
    double from_atomic_units() const;

    /// The string representation of the units.
    const char *string_rep() const;

    /// Save the state of the Units object to s.
    void save_data_state(StateOut&s);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/misc/unittest.cc0000644001335200001440000000206610406561351017472 0ustar  cljanssusers//
// unittest.cc
//

#include 
#include 

#include 
#include 
static void (sc::SavableState::*force_state_link)(sc::StateOut&)
    = &sc::SavableState::save_state;
#include 

using namespace std;
using namespace sc;

//////////////////////////////////////////////////////////////////////
// Unit conversion test program 

int main(int argc, char **argv) {
  const char *unitstr = "kcal/mol";

  if (argc == 2) {
      unitstr = argv[1];
    }
  else if (argc != 1) {
      cerr << "One argument, the unit to be converted, must be given" << endl;
      abort();
    }
  
  Ref unit = new Units(unitstr);
  cout << indent << "Conversion between " << unit->string_rep() << " and atomic units:" << endl;
  cout << setprecision(10);
  cout << indent << "From atomic units: " << unit->from_atomic_units() << endl;
  cout << indent << "To atomic units: " << unit->to_atomic_units() << endl;

  return 0;

}


// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/options/0000755001335200001440000000000010410320742016030 5ustar  cljanssusersmpqc-2.3.1/src/lib/util/options/GetLongOpt.30000644001335200001440000001007707333615146020162 0ustar  cljanssusers.\" @(#)GetLongOpt.3 2.0 12/01/1993
.TH GETLONGOPT 3 "12 January 1993" "" "C++ LIBRARY CLASSES"
.UC 4
.SH NAME
GetLongOpt - C++ class for parsing command line and strings for options
.SH SYNOPSIS
.nf
.ft B
.ss 18
#include 

GetLongOpt::GetLongOpt(const char optmark = '-');
int GetLongOpt::parse(int argc, char * const *argv);
int GetLongOpt::parse(char * const str, char * const p);
int GetLongOpt::enroll(const char * const opt, const OptType t,
   const char * const desc, const char * const val);
const char * GetLongOpt::retrieve(const char * const opt) const;
void GetLongOpt::usage(ostream &outfile = cout) const;
void GetLongOpt::usage(const char *str);
.ft
.fi
.ss

.SH DESCRIPTION
GetLongOpt is a C++ class for getting options from the command line
and from strings. GetLongOpt supports long options. These options
may be flags or require optional or mandatory values.
If an option requires a value, then the value should be separated
from the option either by whitespace or by a "=". Long options
can be abbreviated. GetLongOpt can also be used to parse options given 
through environments.

The constructor for GetLongOpt takes an optional argument: the option
marker. If unspecified, this defaults to '-', the standard (?)
Unix option marker. For example, a DOS addict may want to 
specify '/' for the option marker!

.I GetLongOpt::enroll
adds option specifications to its internal
database. The first argument is the option sting. The second
is an enum saying if the option is a flag (GetLongOpt::NoValue),
if it requires a mandatory value (GetLongOpt::MandatoryValue) or
if it takes an optional value (GetLongOpt::OptionalValue).
The third argument is a string giving a brief description of
the option. This description will be used by 
.I GetLongOpt::usage.
GetLongOpt, for usage-printing, uses $val to represent values
needed by the options. <$val> is a mandatory value and [$val]
is an optional value. The final argument to 
.I GetLongOpt::enroll
is the default string to be returned if the option is not
specified. For flags (options with NoValue), use "" (empty
string, or in fact any arbitrary string) for specifying TRUE
and 0 (null pointer) to specify FALSE.

.I GetLongOpt::usage
is overloaded. If passed a string 
.I s,
it sets the
internal usage string to 
.I s.
Otherwise it simply prints the
command usage. The options and their
descriptions (as specified during enroll) are printed in the
order they are enrolled.

.I GetLongOpt::parse
is also overloaded. It can either parse a string of
options (typically given from the environment), or it can parse
the command line args (argc, argv). In either case a return
value < 1 represents a parse error. Appropriate error messages
are printed when errors are seen. GetLongOpt::parse, in its first
form, takes two strings: the first one is the string to be
parsed and the second one is a string to be prefixed to the
parse errors. In its second form, 
.I GetLongOpt::parse
takes in argc and argv and returns the
the optind (see getopt(3)) if parsing is successful.
Successful parsing, in either form of
.I GetLongOpt::parse,
updates the values of the options within the internal database.

The values of the options that are enrolled in the database
can be retrieved using 
.I GetLongOpt::retrieve.
This returns a string
and this string should be converted to whatever type you want.
See atoi(3), atof(3), atol(3) etc. I suppose you would do a 
.I GetLongOpt::parse
before
retrieving. Otherwise all you would get are the default values
you gave while enrolling!
Ambiguities while retrieving (may happen when options are
abbreviated) are resolved by taking the matching option that
was enrolled last.

If you try to retrieve something you did not enroll, you will
get a warning message. This means that you probably had made
a typo somewhere while enrolling or retrieving.

.SH BUGS
They should be there well-hidden. If you spot one report it.

.SH "SEE ALSO"
getopt(3),
getopts(1),
atoi(3), atof(3), atol(3).

.SH AUTHOR
.nf
S Manoharan
Advanced Computer Research Institute
1 Boulevard Marius Vivier-Merle
69443 Lyon Cedex 03 France

mano@acri.fr
.fi

.\" end of man page
mpqc-2.3.1/src/lib/util/options/GetLongOpt.cc0000644001335200001440000001476207620332025020401 0ustar  cljanssusers/* $Id: GetLongOpt.cc,v 2.2 2003/02/06 01:02:13 cljanss Exp $ */
/* S Manoharan. Advanced Computer Research Institute. Lyon. France */

#ifdef __GNUC__
#pragma implementation
#endif

#include 

using namespace std;
using namespace sc;

GetLongOpt::GetLongOpt(const char optmark)
{
   table = last = 0;
   ustring = "[valid options and arguments]";
   enroll_done = 0;
   optmarker = optmark;
}

GetLongOpt::~GetLongOpt()
{
   Cell *t = table;

   while ( t ) {
      Cell *tmp = t;
      t = t->next;
      delete tmp;
   }
}

char *
GetLongOpt::basename(char * const pname) const
{
   char *s;

   s = strrchr(pname, '/');
   if ( s == 0 ) s = pname;
   else ++s;

   return s;
}

int
GetLongOpt::enroll(const char * const opt, const OptType t,
const char * const desc, const char * const val)
{
   if ( enroll_done ) return 0;

   Cell *c = new Cell;
   c->option = opt;
   c->type = t;
   c->description = desc ? desc : "no description available";
   c->value = val;
   c->next = 0;

   if ( last == 0 ) {
      table = last = c;
   }
   else {
      last->next = c;
      last = c;
   }

   return 1;
}

const char *
GetLongOpt::retrieve(const char * const opt) const
{
   Cell *t;
   for ( t = table; t != 0; t = t->next ) {
      if ( strcmp(opt, t->option) == 0 )
	 return t->value;
   }
   cerr << "GetLongOpt::retrieve - unenrolled option ";
   cerr << optmarker << opt << "\n";
   return 0;
}

int
GetLongOpt::parse(int argc, char * const *argv)
{
   int optind = 1;

   pname = basename(*argv);
   enroll_done = 1;
   if ( argc-- <= 1 ) return optind;

   while ( argc >= 1 ) {
      char *token = *++argv; --argc;

      if ( token[0] != optmarker || token[1] == optmarker )
	 break;	/* end of options */

      ++optind;
      char *tmptoken = ++token;
      while ( *tmptoken && *tmptoken != '=' )
	 ++tmptoken;
      /* (tmptoken - token) is now equal to the command line option
	 length. */

      Cell *t;
      enum { NoMatch, ExactMatch, PartialMatch } matchStatus = NoMatch;
      Cell *pc = 0;	// pointer to the partially-matched cell
      for ( t = table; t != 0; t = t->next ) {
	 if ( strncmp(t->option, token, (tmptoken - token)) == 0 ) {
	    if ( strlen(t->option) == (tmptoken - token) ) {
	       /* an exact match found */
	       int stat = setcell(t, tmptoken, *(argv+1), pname);
	       if ( stat == -1 ) return -1;
	       else if ( stat == 1 ) {
		  ++argv; --argc; ++optind;
	       }
	       matchStatus = ExactMatch;
	       break;
	    }
	    else {
	       /* partial match found */
	       matchStatus = PartialMatch;
	       pc = t;
	    }
	 } /* end if */
      } /* end for */

      if ( matchStatus == PartialMatch ) {
	 int stat = setcell(pc, tmptoken, *(argv+1), pname);
	 if ( stat == -1 ) return -1;
	 else if ( stat == 1 ) {
	    ++argv; --argc; ++optind;
	 }
      }
      else if ( matchStatus == NoMatch ) {
	 cerr << pname << ": unrecognized option ";
	 cerr << optmarker << strtok(token,"= ") << "\n";
	 return -1;		/* no match */
      }

   } /* end while */

   return optind;
}

int
GetLongOpt::parse(char * const str, char * const p)
{
   enroll_done = 1;
   char *token = strtok(str, " \t");
   const char *name = p ? p : "GetLongOpt";

   while ( token ) {
      if ( token[0] != optmarker || token[1] == optmarker ) {
	 cerr << name << ": nonoptions not allowed\n";
	 return -1;	/* end of options */
      }

      char *ladtoken = 0;	/* lookahead token */
      char *tmptoken = ++token;
      while ( *tmptoken && *tmptoken != '=' )
	 ++tmptoken;
      /* (tmptoken - token) is now equal to the command line option
	 length. */

      Cell *t;
      enum { NoMatch, ExactMatch, PartialMatch } matchStatus = NoMatch;
      Cell *pc =0;	// pointer to the partially-matched cell
      for ( t = table; t != 0; t = t->next ) {
	 if ( strncmp(t->option, token, (tmptoken - token)) == 0 ) {
	    if ( strlen(t->option) == (tmptoken - token) ) {
	       /* an exact match found */
	       ladtoken = strtok(0, " \t");
	       int stat = setcell(t, tmptoken, ladtoken, name);
	       if ( stat == -1 ) return -1;
	       else if ( stat == 1 ) {
		  ladtoken = 0;
	       }
	       matchStatus = ExactMatch;
	       break;
	    }
	    else {
	       /* partial match found */
	       matchStatus = PartialMatch;
	       pc = t;
	    }
	 } /* end if */
      } /* end for */

      if ( matchStatus == PartialMatch ) {
	 ladtoken = strtok(0, " \t");
	 int stat = setcell(pc, tmptoken, ladtoken, name);
	 if ( stat == -1 ) return -1;
	 else if ( stat == 1 ) {
	    ladtoken = 0;
	 }
      }
      else if ( matchStatus == NoMatch ) {
	 cerr << name << ": unrecognized option ";
	 cerr << optmarker << strtok(token,"= ") << "\n";
	 return -1;		/* no match */
      }

      token = ladtoken ? ladtoken : strtok(0, " \t");
   } /* end while */

   return 1;
}

/* ----------------------------------------------------------------
GetLongOpt::setcell returns
   -1	if there was an error
    0	if the nexttoken was not consumed
    1	if the nexttoken was consumed
------------------------------------------------------------------- */

int
GetLongOpt::setcell(Cell *c, const char *valtoken, const char *nexttoken, const char *name)
{
   if ( c == 0 ) return -1;

   switch ( c->type ) {
   case GetLongOpt::NoValue :
      if ( *valtoken == '=' ) {
	 cerr << name << ": unsolicited value for flag ";
	 cerr << optmarker << c->option << "\n";
	 return -1;	/* unsolicited value specification */
      }
      c->value = (char*)1;
      return 0;
   case GetLongOpt::OptionalValue :
      if ( *valtoken == '=' ) {
	 c->value = ++valtoken;
      }
      else if ( nexttoken != 0 && nexttoken[0] != optmarker ) {
          c->value = nexttoken;
          return 1;
      }
      return 0;
   case GetLongOpt::MandatoryValue :
      if ( *valtoken == '=' ) {
	 c->value = ++valtoken;
	 return 0;
      }
      else if ( nexttoken != 0 && nexttoken[0] != optmarker ) {
	 c->value = nexttoken;
	 return 1;
      }

      cerr << name << ": mandatory value for ";
      cerr << optmarker << c->option << " not specified\n";
      return -1;	/* mandatory value not specified */
   default :
      break;
   }
   return -1;
}

void
GetLongOpt::usage(ostream &outfile) const
{
   Cell *t;

   outfile << "usage: " << pname << " " << ustring << "\n";
   for ( t = table; t != 0; t = t->next ) {
      outfile << "\t" << optmarker << t->option;
      if ( t->type == GetLongOpt::MandatoryValue )
	 outfile << " <$val>";
      else if ( t->type == GetLongOpt::OptionalValue )
	 outfile << " [$val]";
      outfile << " (" << t->description << ")\n";
   }
   outfile.flush();
}

mpqc-2.3.1/src/lib/util/options/GetLongOpt.h0000644001335200001440000000303307620332025020230 0ustar  cljanssusers/* $Id: GetLongOpt.h,v 2.2 2003/02/06 01:02:13 cljanss Exp $ */
/* S Manoharan. Advanced Computer Research Institute. Lyon. France */

#ifdef __GNUC__
#pragma interface
#endif

#ifndef _GetLongOpt_h_
#define _GetLongOpt_h_

#include 
#include 

namespace sc {

class GetLongOpt {
public:
   enum OptType { 
      NoValue, OptionalValue, MandatoryValue
   };
private:
   struct Cell {
      const char *option;	// option name
      OptType type;		// option type
      const char *description;	// a description of option
      const char *value;	// value of option (string)
      Cell *next;		// pointer to the next cell

      Cell() { option = description = value = 0; next = 0; }
   };
private:
  Cell *table;				// option table
  const char *ustring;			// usage message
  char *pname;				// program basename
  char optmarker;			// option marker

  int enroll_done;			// finished enrolling
  Cell *last;				// last entry in option table 

private:
  char *basename(char * const p) const;
  int setcell(Cell *c, const char *valtoken, const char *nexttoken, const char *p);
public:
   GetLongOpt(const char optmark = '-');
   ~GetLongOpt();

   int parse(int argc, char * const *argv);
   int parse(char * const str, char * const p);

   int enroll(const char * const opt, const OptType t,
      const char * const desc, const char * const val);
   const char *retrieve(const char * const opt) const;

   void usage(std::ostream &outfile = std::cout) const;
   void usage(const char *str)		{ ustring = str; }
};

}

#endif /* _GetLongOpt_h_ */
mpqc-2.3.1/src/lib/util/options/LIBS.h0000644001335200001440000000002407416757024016751 0ustar  cljanssuserslibSCoptions.LIBSUF
mpqc-2.3.1/src/lib/util/options/Makefile0000644001335200001440000000070307452705524017511 0ustar  cljanssusersTOPDIR=../../../..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif
include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile

BIN_OR_LIB = LIB
TARGET_TO_MAKE = libSCoptions

LIBOBJ = GetLongOpt.$(OBJSUF)

TESTPROGS = sample

include $(SRCDIR)/$(TOPDIR)/lib/GlobalRules

sample: README.$(OBJSUF) libSCoptions.$(LIBSUF)
	$(LTLINK) $(CXX) -o $@ $^ $(LTLINKBINOPTS)

$(LIBOBJ:.$(OBJSUF)=.d): $(DEPENDINCLUDE)
ifneq ($(DODEPEND),no)
include $(LIBOBJ:.$(OBJSUF)=.d)
endif


mpqc-2.3.1/src/lib/util/options/README.cc0000644001335200001440000001315207620332025017304 0ustar  cljanssusers/* $Id: README.cc,v 2.3 2003/02/06 01:02:13 cljanss Exp $ */
/* S Manoharan. Advanced Computer Research Institute. Lyon. France */

/*

Yes. Yet another GetLongOpt. What's special here?

GetLongOpt supports long options. In fact, there is no support for
explicit short options. For example, -a -b *cannot* be shortened
to -ab. However, long options can be abbreviated as long as there
is no ambiguity. An ambiguity is resolved by using the last option
in the sequence of options (we will come to this later).
If an option requires a value, then the value should be separated
from the option either by whitespace  or by a "=".

Other features:
o	GetLongOpt can be used to parse options given through environments.
o	GetLongOpt provides a usage function to print usage.
o	Flags & options with optional or mandatory values are supported.
o	The option marker ('-' in Unix) can be customized.
o	Parsing of command line returns optind (see getopt(3)).
o	Descriptive error messages.

Let's take a walk through the usage. 
*/


#include 
#include 
#include 

using namespace std;
using namespace sc;

int debug_index = 0;

int
main(int argc, char **argv)
{
   GetLongOpt option;
// Constructor for GetLongOpt takes an optional argument: the option
// marker. If unspecified, this defaults to '-', the standard (?)
// Unix option marker. For example, a DOS addict may want to have
// "GetLongOpt option('/');" instead!!

   char *scid = "a.out version 1.0 dated 21.01.1993";

   option.usage("[options and args]");

// GetLongOpt::usage is overloaded. If passed a string "s", it sets the
// internal usage string to "s". Otherwise it simply prints the
// command usage. More on it in a while.

   option.enroll("help", GetLongOpt::NoValue,
      "print this option summary", 0);
   option.enroll("version", GetLongOpt::NoValue,
      "print the version", 0);
   option.enroll("output", GetLongOpt::MandatoryValue,
      "print output in file $val", "a.out.output");
   option.enroll("verify", GetLongOpt::NoValue,
      "verify if ambiguities are resolved as they should be", "");
#ifdef DEBUG
   option.enroll("debug", GetLongOpt::MandatoryValue,
      "set debug level to $val", "0");
#endif /* DEBUG */

// GetLongOpt::enroll adds option specifications to its internal
// database. The first argument is the option sting. The second
// is an enum saying if the option is a flag (GetLongOpt::NoValue),
// if it requires a mandatory value (GetLongOpt::MandatoryValue) or
// if it takes an optional value (GetLongOpt::OptionalValue).
// The third argument is a string giving a brief description of
// the option. This description will be used by GetLongOpt::usage.
// GetLongOpt, for usage-printing, uses $val to represent values
// needed by the options. <$val> is a mandatory value and [$val]
// is an optional value. The final argument to GetLongOpt::enroll
// is the default string to be returned if the option is not
// specified. For flags (options with NoValue), use "" (empty
// string, or in fact any arbitrary string) for specifying TRUE
// and 0 (null pointer) to specify FALSE.

// Usage is printed with GetLongOpt::usage. The options and their 
// descriptions (as specified during enroll) are printed in the
// order they are enrolled.

   if ( option.parse(getenv("A_OUT"), "A_OUT") < 1 )
      return -1;

// GetLongOpt::parse is overloaded. It can either parse a string of
// options (typically given from the environment), or it can parse
// the command line args (argc, argv). In either case a return
// value < 1 represents a parse error. Appropriate error messages
// are printed when errors are seen. GetLongOpt::parse, in its first
// form, takes two strings: the first one is the string to be
// parsed and the second one is a string to be prefixed to the
// parse errors. In ts second form, GetLongOpt::parse returns the
// the optind (see getopt(3)) if parsing is successful.

   int optind = option.parse(argc, argv);
   if ( optind < 1 )
       return -1;

   const char *outfile = option.retrieve("output");

#ifdef DEBUG
   debug_index = atoi(option.retrieve("debug"));
#endif /* DEBUG */

   if ( option.retrieve("help") ) {
      option.usage();
      return 0;
   }
   if ( option.retrieve("version") ) {
      cout << scid << "\n";
      return 0;
   }
   if ( option.retrieve("verify") ) {
      cout << "verify turned on by default" << "\n";
   }
   else {
      cout << "verify turned off" << "\n";
   }

// The values of the options that are enrolled in the database
// can be retrieved using GetLongOpt::retrieve. This returns a string
// and this string should be converted to whatever type you want.
// See atoi, atof, atol etc. I suppose you would do a "parse" before
// retrieving. Otherwise all you would get are the default values
// you gave while enrolling!
// Ambiguities while retrieving (may happen when options are
// abbreviated) are resolved by taking the matching option that 
// was enrolled last. For example, -v will expand to -verify.

   
   for ( ; optind < argc; ++optind ) {
   } /* process all the arguments here */

   option.retrieve("foo");

// If you try to retrieve something you didn't enroll, you will
// get a warning message. If you had made a typo somewhere while
// enrolling or retrieving, now is the time to correct it.

   return 0;
}

/*

I tested GetLongOpt on gcc 2.3.3 and cfront 2.1 on Sun4s. It worked.
(Therefore, it works on all C++ compilers and all machines! :-))

S Manoharan                                 Email    : mano@acri.fr
Advanced Computer Research Institute        Fax      : +33 72 35 84 10
1 Boulevard Marius Vivier-Merle             Voice    : +33 72 35 80 44
69443 Lyon Cedex 03 France		    

*/

mpqc-2.3.1/src/lib/util/options/sample.runs0000644001335200001440000000116107333615146020240 0ustar  cljanssusers# a.out
verify turned on by default
GetLongOpt::retrieve - unenrolled option -foo
# a.out -h
usage: a.out [options and args]
        -help (print this option summary)
        -version (print the version)
        -output <$val> (print output in file $val)
        -verify (verify if ambiguities are resolved as they should be)
# a.out -hopeless
a.out: unrecognized option -hopeless
# a.out -vers
a.out version 1.0 dated 21.01.1993
# a.out -v   
verify turned off
GetLongOpt::retrieve - unenrolled option -foo
# a.out -o
a.out: mandatory value for -output not specified
# a.out -v=1  
a.out: unsolicited value for flag -verify
mpqc-2.3.1/src/lib/util/psi3/0000755001335200001440000000000010410320742015213 5ustar  cljanssusersmpqc-2.3.1/src/lib/util/psi3/libpsio/0000755001335200001440000000000010410320742016654 5ustar  cljanssusersmpqc-2.3.1/src/lib/util/psi3/libpsio/Makefile0000644001335200001440000000424410070150055020320 0ustar  cljanssusers#
# Makefile
#
# Copyright (C) 1996 Limit Point Systems, Inc.
#
# Author: Curtis Janssen 
# Maintainer: LPS
#
# This file is part of the SC Toolkit.
#
# The SC Toolkit is free software; you can redistribute it and/or modify
# it under the terms of the GNU Library General Public License as published by
# the Free Software Foundation; either version 2, or (at your option)
# any later version.
#
# The SC Toolkit is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
# GNU Library General Public License for more details.
#
# You should have received a copy of the GNU Library General Public License
# along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
# the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
#
# The U.S. Government is granted a limited license as per AL 91-7.
#

TOPDIR=../../../../..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif
include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile

CXXSRC = init.cc done.cc open.cc close.cc open_check.cc error.cc \
rw.cc read.cc write.cc \
tocwrite.cc tocread.cc tocscan.cc toclast.cc tocdel.cc tocclean.cc tocprint.cc \
get_filename.cc get_numvols.cc get_volpath.cc volseek.cc get_address.cc get_global_address.cc \
write_entry.cc read_entry.cc write_block.cc read_block.cc

LIBOBJ = $(CXXSRC:%.cc=%.$(OBJSUF)) $(GENCXXSRC:%.cc=%.$(OBJSUF))

INC = psio.h psio.gbl

DEPENDINCLUDE = $(INC) $(GENINC)

BIN_OR_LIB = LIB
TARGET_TO_MAKE = libSCpsio

TESTCXXSRC = psiotest.cc
DISTFILES = $(CXXSRC) $(INC) Makefile LIBS.h $(TESTCXXSRC)

TESTPROGS = psiotest

default:: $(DEPENDINCLUDE)

interface:: $(DEPENDINCLUDE)

# a test program
LD = $(CXX)
psiotest: psiotest.$(OBJSUF) libSCpsio.$(LIBSUF) libSCclass.$(LIBSUF) libSCcontainer.$(LIBSUF) libSCref.$(LIBSUF) libSCmisc.$(LIBSUF) libSCstate.$(LIBSUF) libSCkeyval.$(LIBSUF)
	$(LTLINK) $(LD) $(LDFLAGS) -o psiotest $^ $(SYSLIBS) $(LTLINKBINOPTS)

include $(SRCDIR)/$(TOPDIR)/lib/GlobalRules

$(TESTCXXSRC:%.cc=%.d) $(LIBOBJ:.$(OBJSUF)=.d): $(DEPENDINCLUDE)
ifneq ($(DODEPEND),no)
include $(TESTCXXSRC:%.cc=%.d) $(LIBOBJ:.$(OBJSUF)=.d)
endif
mpqc-2.3.1/src/lib/util/psi3/libpsio/close.cc0000644001335200001440000000325110070150055020271 0ustar  cljanssusers/*! \defgroup PSIO libpsio: The PSI I/O Library */

/*!
** \file close.cc
** \ingroup (PSIO)
*/

#include 
#include 
#include 
#include 

namespace psi3 {
namespace libpsio {

/*!
** \ingroup (PSIO)
** PSIO_CLOSE(): Closes a multivolume PSI direct access file.
**
**  \param unit = The PSI unit number used to identify the file to all read
**                and write functions.
**  \param keep = Boolean to indicate if the file should be deleted (0) or
**                retained (1).
*/

int psio_close(unsigned int unit, int keep)
{
  unsigned int i;
  psio_ud *this_unit;
  psio_tocentry *this_entry, *next_entry;

  this_unit = &(psio_unit[unit]);

  /* First check to see if this unit is already closed */
  if(this_unit->vol[0].stream == -1) psio_error(unit,PSIO_ERROR_RECLOSE);

  /* Dump the current TOC back out to disk */
  psio_tocwrite(unit);

  /* Free the TOC */
  this_entry = this_unit->toc;
  for(i=0; i < this_unit->toclen; i++) {
      next_entry = this_entry->next;
      free(this_entry);
      this_entry = next_entry;
    }

  /* Close each volume (remove if necessary) and free the path */
  for(i=0; i < this_unit->numvols; i++) {

      if(close(this_unit->vol[i].stream) == -1)
	  psio_error(unit,PSIO_ERROR_CLOSE);

      /* Delete the file completely if requested */
      if(!keep) unlink(this_unit->vol[i].path);

      free(this_unit->vol[i].path);
      this_unit->vol[i].path = NULL;
      this_unit->vol[i].stream = -1;
    }

  /* Reset the global page stats to zero */
  this_unit->numvols = 0;
  this_unit->toclen = 0;
  this_unit->tocaddress.page = 0;
  this_unit->tocaddress.offset = 0;

  return(0);
}

}
}
mpqc-2.3.1/src/lib/util/psi3/libpsio/done.cc0000644001335200001440000000246710070150055020121 0ustar  cljanssusers/*!
** \file done.cc
** \ingroup (PSIO)
*/

#include 
#include 

#ifdef PSIO_STATS
#include 
#endif

namespace psi3 {
namespace libpsio {

/*!
** \ingroup (PSIO)
**
** PSIO_DONE(): Frees global data used by the I/O routines.
**
** No arguments.
*/

int psio_done(void)
{
#ifdef PSIO_STATS
  int i;
  ULI total_read=0, total_write=0;
  FILE *io_out;
  time_t my_time;
  my_time = time(NULL);
  io_out = fopen("psio.dat", "a+");
  fprintf(io_out, "\nLIBPSIO Read/Write Statistics\n\n");
  fprintf(io_out, "Run at: %s\n", ctime(&my_time));
  fprintf(io_out, "Unit      Read(kB)    Write(kB)\n");
  fprintf(io_out, "-------------------------------\n");
  for(i=0; i < PSIO_MAXUNIT; i++) {
      total_read += psio_readlen[i];
      total_write += psio_writlen[i];
      
      if(psio_readlen[i] || psio_writlen[i])
	  fprintf(io_out, "%3d   %10.1f   %10.1f\n",i,
		  ((double) psio_readlen[i])/((double) 1024),
		  ((double) psio_writlen[i])/((double) 1024));
    }
  fprintf(io_out, "-------------------------------\n");
  fprintf(io_out, "Total %10.1f   %10.1f\n",
	  ((double) total_read)/((double) 1024),
	  ((double) total_write)/((double) 1024));
  fclose(io_out);
  free(psio_readlen);
  free(psio_writlen);
#endif  

  free(psio_unit);

  _psi3_libpsio_state_ = 0;

  return(0);
}

}
}
mpqc-2.3.1/src/lib/util/psi3/libpsio/error.cc0000644001335200001440000000574410070150055020326 0ustar  cljanssusers/*!
** \file error.cc
** \ingroup (PSIO)
*/

#include 
#include 
#include 
#include 

namespace psi3 {
namespace libpsio {

/*!
** \ingroup (PSIO)
**
** PSIO_ERROR(): Print out an error message for libpsio.
**
** \param unit   = file number
** \param errval = error code (defined symbolically, PSIO_ERROR_XXX)
**
*/
void psio_error(unsigned int unit, unsigned int errval)
{
  int i;

  fprintf(stderr, "PSIO_ERROR: unit = %d\n", unit);
  /* Try to save the TOCs for all open units */
  /* psio_tocwrite() does not call psio_error() so this is OK */
  for(i=0; i < PSIO_MAXUNIT; i++) psio_tocwrite(i);

  switch(errval) {
  case PSIO_ERROR_INIT:
      fprintf(stderr, "PSIO_ERROR: %d (I/O inititalization failed)\n",
	      PSIO_ERROR_INIT);
      break;
  case PSIO_ERROR_DONE:
      fprintf(stderr, "PSIO_ERROR: %d (I/O cleanup failed)\n",
	      PSIO_ERROR_DONE);
      break;
  case PSIO_ERROR_MAXVOL:
      fprintf(stderr, "PSIO_ERROR: %d (maximum number of volumes exceeded)\n",
	      PSIO_ERROR_MAXVOL);
      break;
  case PSIO_ERROR_NOVOLPATH:
      fprintf(stderr, "PSIO_ERROR: %d (no volume path given)\n",
	      PSIO_ERROR_NOVOLPATH);
      break;
  case PSIO_ERROR_IDENTVOLPATH:
      fprintf(stderr, "PSIO_ERROR: %d (two identical volume paths)\n",
              PSIO_ERROR_IDENTVOLPATH);
      break;
  case PSIO_ERROR_OPEN:
      fprintf(stderr, "PSIO_ERROR: %d (file not open or open call failed)\n",
	      PSIO_ERROR_OPEN);
      break;
  case PSIO_ERROR_REOPEN:
      fprintf(stderr, "PSIO_ERROR: %d (file is already open)\n",
	      PSIO_ERROR_REOPEN);
      break;
  case PSIO_ERROR_CLOSE:
      fprintf(stderr, "PSIO_ERROR: %d (file close failed)\n",
	      PSIO_ERROR_CLOSE);
      break;
  case PSIO_ERROR_RECLOSE:
      fprintf(stderr, "PSIO_ERROR: %d (file is already closed)\n",
	      PSIO_ERROR_RECLOSE);
      break;
  case PSIO_ERROR_OSTAT:
      fprintf(stderr, "PSIO_ERROR: %d (invalid status flag for file open)\n",
	      PSIO_ERROR_OSTAT);
      break;
  case PSIO_ERROR_LSEEK:
      fprintf(stderr, "PSIO_ERROR: %d (lseek failed)\n",
	      PSIO_ERROR_LSEEK);
      break;
  case PSIO_ERROR_NOTOCENT:
      fprintf(stderr, "PSIO_ERROR: %d (no such TOC entry)\n",
	      PSIO_ERROR_NOTOCENT);
      break;
  case PSIO_ERROR_TOCENTSZ:
      fprintf(stderr, "PSIO_ERROR: %d (TOC entry size mismatch)\n",
	      PSIO_ERROR_TOCENTSZ);
      break;
  case PSIO_ERROR_KEYLEN:
      fprintf(stderr, "PSIO_ERROR: %d (TOC key too long)\n",
	      PSIO_ERROR_KEYLEN);
      break;
  case PSIO_ERROR_BLKSIZ:
      fprintf(stderr, "PSIO_ERROR: %d (Requested blocksize invalid)\n",
	      PSIO_ERROR_BLKSIZ);
      break;
  case PSIO_ERROR_BLKSTART:
      fprintf(stderr, "PSIO_ERROR: %d (Incorrect block start address)\n",
	      PSIO_ERROR_BLKSTART);
      break;
  case PSIO_ERROR_BLKEND:
      fprintf(stderr, "PSIO_ERROR: %d (Incorrect block end address)\n",
	      PSIO_ERROR_BLKEND);
      break;
    }
  exit(PSI_RETURN_FAILURE);
}

}
}mpqc-2.3.1/src/lib/util/psi3/libpsio/get_address.cc0000644001335200001440000000153210070150055021450 0ustar  cljanssusers/*!
** \file get_address.c
** \ingroup (PSIO)
*/
 
#include 

namespace psi3 {
namespace libpsio {

/*!
** PSIO_GET_ADDRESS(): Given a starting page/offset and a shift length
** (in bytes), return the page/offset of the next position in the file.
** \ingroup(PSIO)
*/

psio_address psio_get_address(psio_address start, ULI shift)
{
  psio_address address;
  ULI bytes_left;

  bytes_left = PSIO_PAGELEN - start.offset; /* Bytes remaining on fpage */

  if(shift >= bytes_left) { /* Shift to later page */
      address.page = start.page + (shift - bytes_left)/PSIO_PAGELEN + 1;
      address.offset = shift - bytes_left -
			(address.page - start.page - 1)*PSIO_PAGELEN;
    }
  else {  /* Block starts on current page */
      address.page = start.page;
      address.offset = start.offset + shift;
    }

  return address;
}

}
}
mpqc-2.3.1/src/lib/util/psi3/libpsio/get_filename.cc0000644001335200001440000000177410070150055021613 0ustar  cljanssusers/*!
   \file get_filename.c
   \ingroup (PSIO)
*/

#include 
#include 
#include 
#include 

namespace psi3 {
namespace libpsio {

/*!
** PSIO_GET_FILENAME(): Get the filename for filenumber 'unit'
**
** Returns: 
**   0 if a user-specified filename was found
**   1 if the global default will be used
**
** \ingroup (PSIO)
*/
int psio_get_filename(unsigned int unit, char *name)
{
  int errcod;
  char ip_token[PSIO_MAXSTR];

  sprintf(ip_token,":PSI:FILES:FILE%u:NAME",unit);
//  errcod = ip_data(ip_token,"%s",name,0);
//  if(errcod == IPE_OK) return(0);

  sprintf(ip_token,":DEFAULT:FILES:FILE%u:NAME",unit);
//  errcod = ip_data(ip_token,"%s",name,0);
//  if(errcod == IPE_OK) return(0);

//  strcpy(name,psi_file_prefix);
  sprintf(name, "psiotest");
  return(1);
}


/*!
** PSIO_GET_FILENAME_DEFAULT(): Get the default filename
*/
int psio_get_filename_default(char *name)
{
//  strcpy(name,psi_file_prefix);
  sprintf(name, "psiotest");
  return(0);
}

}
}
mpqc-2.3.1/src/lib/util/psi3/libpsio/get_global_address.cc0000644001335200001440000000133110070150055022765 0ustar  cljanssusers/*!
   \file get_global_address.c
   \ingroup (PSIO)
*/

#include 

namespace psi3 {
namespace libpsio {

/*!
** PSIO_GET_GLOBAL_ADDRESS(): Given the global starting address for a
** TOC entry and a relative offset within the entry, compute the global
** address for the offset.
** 
** \ingroup (PSIO)
*/

psio_address psio_get_global_address(psio_address entry_start,
				     psio_address rel_address)
{
  psio_address address;

  address.page = entry_start.page + rel_address.page;
  address.offset = entry_start.offset + rel_address.offset;
  if((entry_start.offset + rel_address.offset) >= PSIO_PAGELEN) {
     address.offset -= PSIO_PAGELEN;
     address.page++;
     }

  return(address);
}

}
}
mpqc-2.3.1/src/lib/util/psi3/libpsio/get_numvols.cc0000644001335200001440000000306010070150055021524 0ustar  cljanssusers/*!
   \file get_numvols.c
   \ingroup (PSIO)
*/
 
#include 
#include 
#include 

namespace psi3 {
namespace libpsio {

/*!
** PSIO_GET_NUMVOLS(): Get the number of volumes that file number 'unit'
** is split across.
**
** \ingroup (PSIO)
*/
unsigned int psio_get_numvols(unsigned int unit)
{
  unsigned int num;
  int errcod;
  char ip_token[PSIO_MAXSTR];

  num = 0;

  sprintf(ip_token,":PSI:FILES:FILE%u:NVOLUME",unit);
//  errcod = ip_data(ip_token,"%u",&num,0);
//  if(errcod == IPE_OK) return(num);

  sprintf(ip_token,":PSI:FILES:DEFAULT:NVOLUME");
//  errcod = ip_data(ip_token,"%u",&num,0);
//  if(errcod == IPE_OK) return(num);

  sprintf(ip_token,":DEFAULT:FILES:FILE%u:NVOLUME",unit);
//  errcod = ip_data(ip_token,"%u",&num,0);
//  if(errcod == IPE_OK) return(num);

  sprintf(ip_token,":DEFAULT:FILES:DEFAULT:NVOLUME");
//  errcod = ip_data(ip_token,"%u",&num,0);
//  if(errcod == IPE_OK) return(num);

  /* default to one volume */
  return(1);
}


/*!
** PSIO_GET_NUMVOLS_DEFAULT(): Get the number of volumes that file 
** number 'unit' is split across.
**
** \ingroup (PSIO)
*/
unsigned int psio_get_numvols_default(void)
{
  unsigned int num;
  int errcod;
  char ip_token[PSIO_MAXSTR];

  num = 0;

  sprintf(ip_token,":PSI:FILES:DEFAULT:NVOLUME");
//  errcod = ip_data(ip_token,"%u",&num,0);
//  if(errcod == IPE_OK) return(num);

  sprintf(ip_token,":DEFAULT:FILES:DEFAULT:NVOLUME");
//  errcod = ip_data(ip_token,"%u",&num,0);
//  if(errcod == IPE_OK) return(num);

  /* default to one volume */
  return(1);
}

}
}
mpqc-2.3.1/src/lib/util/psi3/libpsio/get_volpath.cc0000644001335200001440000000326710070150055021507 0ustar  cljanssusers/*!
   \file get_volpath.c
   \ingroup (PSIO)
*/

#include 
#include 
#include 

namespace psi3 {
namespace libpsio {

/*
** PSIO_GET_VOLPATH(): Get the path to a given volume for file number
** 'unit'.
**
** \ingroup (PSIO)
*/
int psio_get_volpath(unsigned int unit, unsigned int volume, char *path)
{
  int errcod;
  char ip_token[PSIO_MAXSTR];

  sprintf(ip_token,":PSI:FILES:FILE%u:VOLUME%u",unit,volume+1);
//  errcod = ip_data(ip_token,"%s",path,0);
//  if(errcod == IPE_OK) return(0);

  sprintf(ip_token,":PSI:FILES:DEFAULT:VOLUME%u",volume+1);
//  errcod = ip_data(ip_token,"%s",path,0);
//  if(errcod == IPE_OK) return(0);

  sprintf(ip_token,":DEFAULT:FILES:FILE%u:VOLUME%u",unit,volume+1);
//  errcod = ip_data(ip_token,"%s",path,0);
//  if(errcod == IPE_OK) return(0);

  sprintf(ip_token,":DEFAULT:FILES:DEFAULT:VOLUME%u",volume+1);
//  errcod = ip_data(ip_token,"%s",path,0);
//  if(errcod == IPE_OK) return(0);

  /* default to /tmp/ for everything but chkpt */
  if(unit == PSIF_CHKPT) sprintf(path, "./");
  else sprintf(path, "/tmp/");
  return(1);
}


/*
** PSIO_GET_VOLPATH_DEFAULT(): Get the default path for the nth volume
** of any file.
**
** \ingroup (PSIO)
*/
int psio_get_volpath_default(unsigned int volume, char *path)
{
  int errcod;
  char ip_token[PSIO_MAXSTR];

  sprintf(ip_token,":PSI:FILES:DEFAULT:VOLUME%u",volume+1);
//  errcod = ip_data(ip_token,"%s",path,0);
//  if(errcod == IPE_OK) return(0);

  sprintf(ip_token,":DEFAULT:FILES:DEFAULT:VOLUME%u",volume+1);
//  errcod = ip_data(ip_token,"%s",path,0);
//  if(errcod == IPE_OK) return(0);

  /* default to /tmp/ */
  sprintf(path, "/tmp/");

  return(1);
}

}
}
mpqc-2.3.1/src/lib/util/psi3/libpsio/init.cc0000644001335200001440000000360410070150055020131 0ustar  cljanssusers/*!
   \file init.cc
   \ingroup (PSIO)
*/

#include 
#include 

#include 
#include 

using namespace psi3::libpsio;

namespace psi3 {
namespace libpsio {

psio_ud *psio_unit;
psio_address PSIO_ZERO = {0,0};

/* Library state variable */
int _psi3_libpsio_state_ = 0;

#ifdef PSIO_STATS
ULI *psio_readlen;
ULI *psio_writlen;
#endif

/*!
** PSIO_INIT(): Allocates global memory needed by the I/O routines.
**
** No arguments.
**
** \ingroup (PSIO)
*/

int psio_init(void)
{
  int i,j;
  char *userhome;
  char filename[PSIO_MAXSTR];
  FILE *psirc;

  psio_unit = (psio_ud *) malloc(sizeof(psio_ud)*PSIO_MAXUNIT);

#ifdef PSIO_STATS
  psio_readlen = (ULI *) malloc(sizeof(ULI) * PSIO_MAXUNIT);
  psio_writlen = (ULI *) malloc(sizeof(ULI) * PSIO_MAXUNIT);
#endif

  if(psio_unit == NULL) {
    fprintf(stderr, "Error in PSIO_INIT()!\n");
    exit(PSI_RETURN_FAILURE);
  }

  for(i=0; i < PSIO_MAXUNIT; i++) {
#ifdef PSIO_STATS
    psio_readlen[i] = psio_writlen[i] = 0;
#endif      
    psio_unit[i].numvols = 0;
    for(j=0; j < PSIO_MAXVOL; j++) {
      psio_unit[i].vol[j].path = NULL;
      psio_unit[i].vol[j].stream = -1;
    }
    psio_unit[i].tocaddress.page = 0;
    psio_unit[i].tocaddress.offset = 0;
    psio_unit[i].toclen = 0;
    psio_unit[i].toc = NULL;
  }

  /* Open user's general .psirc file, if extant */
  userhome = getenv("HOME");
  sprintf(filename, "%s%s", userhome, "/.psirc");
  psirc = fopen(filename, "r");
  if(psirc != NULL) {
    // Need to parse the file elsewhere
    // ip_append(psirc, stdout);
    fclose(psirc);
  }

  /* Set library's state variable to initialized value (1) */
  _psi3_libpsio_state_ = 1;

  return(0);
}

/*!
** PSIO_STATE(): Returns state of the library (1=initialized, 0=noninitialized).
**
** No arguments.
**
** \ingroup (PSIO)
*/

int psio_state()
{
  return _psi3_libpsio_state_;
}

}
}

mpqc-2.3.1/src/lib/util/psi3/libpsio/open.cc0000644001335200001440000000637210070150055020134 0ustar  cljanssusers/*!
   \file open.cc
   \ingroup (PSIO)
*/

#include 
#include 
#include 
#include 
#include 
#include 
#include 

namespace psi3 {
namespace libpsio {

/*!
** PSIO_OPEN(): Opens a multivolume PSI direct access file for
** reading/writing data.
**
**  \param unit   = The PSI unit number used to identify the file to all
**                  read and write functions.
**  \param status = Indicates if the file is old (PSIO_OPEN_OLD) or new
**                  (PSIO_OPEN_NEW). 
**
** \ingroup (PSIO)
*/

int psio_open(unsigned int unit, int status)
{
  unsigned int i, j;
  int errcod, stream, tocstat;
  char name[PSIO_MAXSTR],path[PSIO_MAXSTR],fullpath[PSIO_MAXSTR];
  psio_ud *this_unit;

  this_unit = &(psio_unit[unit]);

  /* First check to see if this unit is aleady open */
  if(this_unit->vol[0].stream != -1) psio_error(unit,PSIO_ERROR_REOPEN);

  /* Get number of volumes to stripe across */
  this_unit->numvols = psio_get_numvols(unit);
  if(this_unit->numvols > PSIO_MAXVOL) psio_error(unit,PSIO_ERROR_MAXVOL);

  if(!(this_unit->numvols)) this_unit->numvols = 1;

  /* Get the file name prefix */
  errcod = psio_get_filename(unit,name);

  /* Build the name for each volume and open the file */
  for(i=0; i < this_unit->numvols; i++) {
    errcod = psio_get_volpath(unit, i, path);

    if(errcod && this_unit->numvols > 1)
      psio_error(unit,PSIO_ERROR_NOVOLPATH);

    sprintf(fullpath, "%s%s.%u", path, name, unit);
    this_unit->vol[i].path = (char *) malloc(strlen(fullpath)+1);
    strcpy(this_unit->vol[i].path,fullpath);

    /* Check if any previously opened volumes have the same path */
    for(j=0; j < i; j++)
      if (!strcmp(this_unit->vol[i].path,this_unit->vol[j].path))
	psio_error(unit,PSIO_ERROR_IDENTVOLPATH);

    /* Now open the volume */
    if(status == PSIO_OPEN_OLD) {
      this_unit->vol[i].stream =
	open(this_unit->vol[i].path,O_CREAT|O_RDWR,0644);
      if(this_unit->vol[i].stream == -1)
	psio_error(unit,PSIO_ERROR_OPEN);
    }
    else if(status == PSIO_OPEN_NEW) {
      this_unit->vol[i].stream =
	open(this_unit->vol[i].path,O_CREAT|O_RDWR|O_TRUNC,0644);
      if(this_unit->vol[i].stream == -1)
	psio_error(unit,PSIO_ERROR_OPEN);
    }
    else psio_error(unit,PSIO_ERROR_OSTAT);
  }

  if (status == PSIO_OPEN_OLD) tocstat = psio_tocread(unit);
  else if (status == PSIO_OPEN_NEW) {
      
    /* Init the TOC stats and write them to disk */
    this_unit->tocaddress.page = 0;
    this_unit->tocaddress.offset = 3*sizeof(ULI);
    this_unit->toclen = 0;
    this_unit->toc = NULL;

    /* Seek vol[0] to its beginning */
    stream = this_unit->vol[0].stream;
    errcod = lseek(stream, 0L, SEEK_SET);
    if(errcod == -1) psio_error(unit,PSIO_ERROR_LSEEK);
  
    errcod = write(stream, (char *) &(this_unit->tocaddress.page),
		   sizeof(ULI));
    if(errcod != sizeof(ULI)) psio_error(unit,PSIO_ERROR_WRITE);
    errcod = write(stream, (char *) &(this_unit->tocaddress.offset),
		   sizeof(ULI));
    if(errcod != sizeof(ULI)) psio_error(unit,PSIO_ERROR_WRITE);
    errcod = write(stream, (char *) &(this_unit->toclen), sizeof(ULI));
    if(errcod != sizeof(ULI)) psio_error(unit,PSIO_ERROR_WRITE);

  }
  else psio_error(unit,PSIO_ERROR_OSTAT);

  return(0);
}

}
}
mpqc-2.3.1/src/lib/util/psi3/libpsio/open_check.cc0000644001335200001440000000070710070150055021265 0ustar  cljanssusers/*!
   \file open_check.cc
   \ingroup (PSIO)
*/

#include 

namespace psi3 {
namespace libpsio {

/*!
** PSIO_OPEN_CHECK(): Check to see if a given PSI direct access file
** is already open.
**
** \param unit = the PSI unit number.
**
** \ingroup (PSIO)
*/

int psio_open_check(unsigned int unit)
{
  psio_ud *this_unit;

  this_unit = &(psio_unit[unit]);

  if(this_unit->vol[0].stream != -1) return 1;
  else return 0;
}

}
}
mpqc-2.3.1/src/lib/util/psi3/libpsio/psifiles.h0000644001335200001440000001302410070150055020643 0ustar  cljanssusers#ifndef util_class_psi3_libpsio_psifiles_h_
#define util_class_psi3_libpsio_psifiles_h_

#define PSI_DEFAULT_FILE_PREFIX "psi"

#define PSIF_CHKPT          32 /* new libpsio checkpoint file number */

#define PSIF_OPTKING        1
#define PSIF_DSCF           31
#define PSIF_SO_TEI         33
#define PSIF_OEI            35
#define PSIF_SO_R12         38
#define PSIF_SO_R12T1       39
#define PSIF_DERINFO        40
#define PSIF_SO_PRESORT     41
#define PSIF_OLD_CHKPT      42   /* Until we have flexible PSIF_CHKPT this will store previous calculation info */
#define PSIF_CIVECT         43   /* CI vector from DETCI along with string and determinant info */

#define PSIF_AO_DGDBX       44   /* B-field derivative AO integrals over GIAO Gaussians -- only bra-ket
                                    permutational symmetry holds */
#define PSIF_AO_DGDBY       45
#define PSIF_AO_DGDBZ       46

#define PSIF_MO_R12         79
#define PSIF_MO_R12T1       80

#define PSIF_SO_PKSUPER1    92
#define PSIF_SO_PKSUPER2    93

#define PSIF_MO_TEI         72
#define PSIF_MO_OPDM        73
#define PSIF_MO_TPDM        74
#define PSIF_MO_LAG         75
#define PSIF_AO_OPDM        76   /* PSIF_AO_OPDM also contains AO Lagrangian */
#define PSIF_AO_TPDM        77

/*
** MO Hessian File (also contains specialized integral and Fock lists.
** See programs STABLE and CPHF for more info.
** -TDC, 7/00
*/
#define PSIF_MO_HESS        78
#define PSIF_CPHF           78

/*
** Additions for UHF-based transformations.
** -TDC, 6/01
*/
#define PSIF_MO_AA_TEI      81
#define PSIF_MO_BB_TEI      82
#define PSIF_MO_AB_TEI      83
#define PSIF_MO_AA_TPDM     84
#define PSIF_MO_BB_TPDM     85
#define PSIF_MO_AB_TPDM     86
#define PSIF_AA_PRESORT     87   /* AA UHF twopdm presort file */
#define PSIF_BB_PRESORT     88   /* BB UHF twopdm presort file */
#define PSIF_AB_PRESORT     89   /* AB UHF twopdm presort file */

/* All of these one-electron quantities have been moved into PSIF_OEI
   Most integrals are real Hermitian hence only lower triangle of the matrix is written out */
/* These macros give libpsio TOC strings for easy identification.     */
#define PSIF_SO_S           "SO-basis Overlap Ints"
#define PSIF_SO_T           "SO-basis Kinetic Energy Ints"
#define PSIF_SO_V           "SO-basis Potential Energy Ints"
#define PSIF_AO_S           "AO-basis Overlap Ints"
#define PSIF_AO_MX          "AO-basis Mu-X Ints"
#define PSIF_AO_MY          "AO-basis Mu-Y Ints"
#define PSIF_AO_MZ          "AO-basis Mu-Z Ints"
#define PSIF_MO_MX          "MO-basis Mu-X Ints"
#define PSIF_MO_MY          "MO-basis Mu-Y Ints"
#define PSIF_MO_MZ          "MO-basis Mu-Z Ints"
#define PSIF_AO_QXX         "AO-basis Q-XX Ints"    /* Electric quadrupole moment integrals */
#define PSIF_AO_QXY         "AO-basis Q-XY Ints"
#define PSIF_AO_QXZ         "AO-basis Q-XZ Ints"
#define PSIF_AO_QYY         "AO-basis Q-YY Ints"
#define PSIF_AO_QYZ         "AO-basis Q-YZ Ints"
#define PSIF_AO_QZZ         "AO-basis Q-ZZ Ints"

/* These integrals are anti-Hermitian -- upper triangle has sign opposite of that of the lower triangle */
#define PSIF_AO_NablaX      "AO-basis Nabla-X Ints" /* integrals of nabla operator */
#define PSIF_AO_NablaY      "AO-basis Nabla-Y Ints"
#define PSIF_AO_NablaZ      "AO-basis Nabla-Z Ints"

/* These integrals are pure imaginary Hermitian. We write the full matrix of the imaginary part of these
integrals out (i.e. multiply by i=sqrt(-1) to get the integrals) */
#define PSIF_AO_LX          "AO-basis LX Ints"      /* integrals of angular momentum operator */
#define PSIF_AO_LY          "AO-basis LY Ints"
#define PSIF_AO_LZ          "AO-basis LZ Ints"
#define PSIF_AO_DSDB_X      "AO-basis dS/dBx Ints"      /* Overlap derivative integrals WRT B field */
#define PSIF_AO_DSDB_Y      "AO-basis dS/dBy Ints"
#define PSIF_AO_DSDB_Z      "AO-basis dS/dBz Ints"
#define PSIF_AO_DHDB_X      "AO-basis dh/dBx Ints"      /* One-electron derivative integrals WRT B field */
#define PSIF_AO_DHDB_Y      "AO-basis dh/dBy Ints"
#define PSIF_AO_DHDB_Z      "AO-basis dh/dBz Ints"
#define PSIF_AO_D2HDBDE_XX  "AO-basis d2h/dBxdEx Ints"  /* One-electron derivative integrals WRT E and B fields */
#define PSIF_AO_D2HDBDE_XY  "AO-basis d2h/dBxdEy Ints"
#define PSIF_AO_D2HDBDE_XZ  "AO-basis d2h/dBxdEz Ints"
#define PSIF_AO_D2HDBDE_YX  "AO-basis d2h/dBydEx Ints"
#define PSIF_AO_D2HDBDE_YY  "AO-basis d2h/dBydEy Ints"
#define PSIF_AO_D2HDBDE_YZ  "AO-basis d2h/dBydEz Ints"
#define PSIF_AO_D2HDBDE_ZX  "AO-basis d2h/dBzdEx Ints"
#define PSIF_AO_D2HDBDE_ZY  "AO-basis d2h/dBzdEy Ints"
#define PSIF_AO_D2HDBDE_ZZ  "AO-basis d2h/dBzdEz Ints"
#define PSIF_MO_DFDB_X      "AO-basis dF/dBx Ints"      /* Fock operator derivative integrals WRT B field */
#define PSIF_MO_DFDB_Y      "AO-basis dF/dBy Ints"
#define PSIF_MO_DFDB_Z      "AO-basis dF/dBz Ints"

#define PSIF_MO_OEI         "MO-basis One-electron Ints"
#define PSIF_MO_A_OEI       "MO-basis Alpha One-electron Ints"
#define PSIF_MO_B_OEI       "MO-basis Beta One-electron Ints"
#define PSIF_MO_FZC         "MO-basis Frozen-Core Operator"
#define PSIF_MO_A_FZC       "MO-basis Alpha Frozen-Core Oper"
#define PSIF_MO_B_FZC       "MO-basis Beta Frozen-Core Oper"

/* More macros */
#define PSIF_AO_OPDM_TRIANG "AO-basis OPDM triang"
#define PSIF_AO_LAG_TRIANG  "AO-basis Lagrangian triang"
#define PSIF_AO_OPDM_SQUARE "AO-basis OPDM square"
#define PSIF_SO_OPDM        "SO-basis OPDM"
#define PSIF_SO_OPDM_TRIANG "SO-basis triang"

/* PSI return codes --- for new PSI driver           */
#define PSI_RETURN_SUCCESS      0
#define PSI_RETURN_FAILURE      1
#define PSI_RETURN_ENDLOOP      2

#endif

mpqc-2.3.1/src/lib/util/psi3/libpsio/psio.gbl0000644001335200001440000000303110070150055020311 0ustar  cljanssusers
#ifndef util_class_psi3_libpsio_psio_gbl_
#define util_class_psi3_libpsio_psio_gbl_

namespace psi3 {
namespace libpsio {

#define PSIO_KEYLEN 80
#define PSIO_MAXVOL 8
#define PSIO_MAXUNIT 300
#define PSIO_MAXSTR 512
#define PSIO_PAGELEN 65536

typedef unsigned long int ULI;  /* For convenience */

typedef struct {
    ULI page;   /* First page of entry */
    ULI offset; /* Starting byte offset on fpage */
} psio_address;

struct psio_entry {
    char key[PSIO_KEYLEN];
    psio_address sadd;
    psio_address eadd;
    struct psio_entry *next;
    struct psio_entry *last;
};

typedef struct psio_entry psio_tocentry;

typedef struct {
    char *path;
    int stream;
} psio_vol;

typedef struct {
    ULI numvols;
    psio_vol vol[PSIO_MAXVOL];
    psio_address tocaddress;
    ULI toclen;
    psio_tocentry *toc;
} psio_ud;

extern psio_ud *psio_unit;

#define PSIO_ERROR_INIT       1
#define PSIO_ERROR_DONE       2
#define PSIO_ERROR_MAXVOL     3
#define PSIO_ERROR_NOVOLPATH  4
#define PSIO_ERROR_OPEN       5
#define PSIO_ERROR_REOPEN     6
#define PSIO_ERROR_CLOSE      7
#define PSIO_ERROR_RECLOSE    8
#define PSIO_ERROR_OSTAT      9
#define PSIO_ERROR_LSEEK     10
#define PSIO_ERROR_READ      11
#define PSIO_ERROR_WRITE     12
#define PSIO_ERROR_NOTOCENT  13
#define PSIO_ERROR_TOCENTSZ  14
#define PSIO_ERROR_KEYLEN    15
#define PSIO_ERROR_BLKSIZ    16
#define PSIO_ERROR_BLKSTART  17
#define PSIO_ERROR_BLKEND    18
#define PSIO_ERROR_IDENTVOLPATH 19

#define PSIO_OPEN_NEW 0
#define PSIO_OPEN_OLD 1

}
}

#endif    /* #ifndef PSIO_GBL */
mpqc-2.3.1/src/lib/util/psi3/libpsio/psio.h0000644001335200001440000000474710070150055020013 0ustar  cljanssusers#ifndef util_class_psi3_libpsio_psio_h_
#define util_class_psi3_libpsio_psio_h_

#include 
#include 

namespace psi3 {
namespace libpsio {

/* A convenient address initialization struct */
extern psio_address PSIO_ZERO;

/* Library state variable */
extern int _psi3_libpsio_state_;

#ifdef PSIO_STATS
extern ULI *psio_readlen;
extern ULI *psio_writlen;
#endif

int psio_init(void);
int psio_state(void);
int psio_done(void);
void psio_error(unsigned int unit, unsigned int errval);
int psio_open(unsigned int unit, int status);
int psio_close(unsigned int unit, int keep);

unsigned int psio_get_numvols(unsigned int unit);
unsigned int psio_get_numvols_default(void);
int psio_get_volpath(unsigned int unit, unsigned int volume, char *path);
int psio_get_volpath_default(unsigned int volume, char *path);
int psio_get_filename(unsigned int unit, char *name);
int psio_get_filename_default(char *name);
psio_address psio_get_address(psio_address start, ULI shift);
psio_address psio_get_global_address(psio_address entry_start,
                                     psio_address rel_address);
int psio_volseek(psio_vol *vol, ULI page, ULI offset, ULI numvols);
ULI psio_get_length(psio_address sadd, psio_address eadd);
psio_address psio_get_entry_end(unsigned int unit, char *key);

int psio_tocwrite(unsigned int unit);
int psio_tocread(unsigned int unit);
void psio_tocprint(unsigned int unit, FILE *output);
psio_tocentry *psio_tocscan(unsigned int unit, char *key);
psio_tocentry *psio_toclast(unsigned int unit);
unsigned int psio_toclen(unsigned int unit);
int psio_tocdel(unsigned int unit, char *key);
int psio_tocclean(unsigned int unit, char *key);
void psio_tocrename(unsigned int unit, char *key, char *newkey);

int psio_write(unsigned int unit, char *key, char *buffer, ULI size,
	       psio_address sadd, psio_address *eadd);
int psio_read(unsigned int unit, char *key, char *buffer, ULI size,
	      psio_address sadd, psio_address *eadd);
int psio_write_entry(unsigned int unit, char *key, char *buffer, ULI size);
int psio_read_entry(unsigned int unit, char *key, char *buffer, ULI size);
int psio_write_block(unsigned int unit, char *key, char *buffer, ULI blksiz,
		     ULI start_blk, ULI end_blk);
int psio_read_block(unsigned int unit, char *key, char *buffer, ULI blksiz,
		    ULI start_blk, ULI end_blk);
int psio_rw(unsigned int unit, char *buffer, psio_address address, ULI size, int wrt);

int psio_open_check(unsigned int unit);

}
}

#endif    /* #ifndef PSIO_H */
mpqc-2.3.1/src/lib/util/psi3/libpsio/psiotest.cc0000644001335200001440000000331110070150055021033 0ustar  cljanssusers//
// psiotest.cc
//
// Copyright (C) 2004 Edward Valeev.
//
// Author: Edward Valeev 
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

// a simple program to test the class stuff

#include 
#include 

#include 

using namespace std;
using namespace psi3::libpsio;

main()
{
  psio_init();
  psio_open(32,0);

  double A = .1111;  
  psio_write_entry(32, ":A", (char *)&A, sizeof(double));
  cout << "Wrote entry :A : value = " << A << endl;
  psio_close(32,1);

  psio_open(32,1);
  psio_read_entry(32, ":A", (char *)&A, sizeof(double));
  cout << "Read entry :A : value = " << A << endl;
  cout << "Table of contents of file 32:" << endl;
  psio_tocprint(32,stdout);
  psio_close(32,1);

  psio_done();
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/psi3/libpsio/read.cc0000644001335200001440000000432510070150055020102 0ustar  cljanssusers/*!
   \file read.c
   \ingroup (PSIO)
*/
 
#include 
#include 
#include 

namespace psi3 {
namespace libpsio {

/*!
** PSIO_READ(): Reads data from within a TOC entry from a PSI file.
**
**  \param unit   = The PSI unit number used to identify the file to all
**                  read and write functions.
**  \param key    = The TOC keyword identifying the desired entry.
**  \param buffer = The buffer to store the data as it is read.
**  \param size   = The number of bytes to read.
**  \param sadd   = The entry-relative starting page/offset of the desired data.
**  \param eadd   = A pointer to the entry-relative page/offset for the next
**                  byte after the end of the read request.
** 
** \ingroup (PSIO)
*/

int psio_read(unsigned int unit, char *key, char *buffer, ULI size,
	       psio_address sadd, psio_address *eadd)
{
  psio_ud *this_unit;
  psio_address address, end_address;
  psio_tocentry *this_entry;

  this_unit = &(psio_unit[unit]);
  
  /* Find the entry in the TOC */
  this_entry = psio_tocscan(unit, key);

  if(this_entry == NULL) {
      fprintf(stderr, "PSIO_ERROR: Can't find TOC Entry %s\n", key);
      psio_error(unit,PSIO_ERROR_NOTOCENT);
  }
  else {

      /* Compute the starting page and offset for the block */
      address = psio_get_global_address(this_entry->sadd, sadd);

      /* Make sure the block starts and ends within the entry */
      if(address.page > this_entry->eadd.page)
	  psio_error(unit,PSIO_ERROR_BLKSTART);
      else if((address.page == this_entry->eadd.page) &&
	      (address.offset > this_entry->eadd.offset))
	  psio_error(unit,PSIO_ERROR_BLKSTART);

      end_address = psio_get_address(address, size);
      if((end_address.page > this_entry->eadd.page))
	  psio_error(unit,PSIO_ERROR_BLKEND);
      else if((end_address.page == this_entry->eadd.page) &&
	      (end_address.offset > this_entry->eadd.offset))
	  psio_error(unit,PSIO_ERROR_BLKEND);

      /* Update the eadd argument value for the caller */
      *eadd = psio_get_address(sadd, size);
    }

  /* Now read the actual data from the unit */
  psio_rw(unit, buffer, address, size, 0);

#ifdef PSIO_STATS
  psio_readlen[unit] += size;
#endif  

  return(0);
}

}
}
mpqc-2.3.1/src/lib/util/psi3/libpsio/read_block.cc0000644001335200001440000000351010070150055021247 0ustar  cljanssusers/*!
   \file read_block.c
   \ingroup (PSIO)
*/

#include 
#include 
#include 

namespace psi3 {
namespace libpsio {

/*!
** PSIO_READ_BLOCK(): Read a block of data.
**
** \param unit      = file number to read from
** \param key       = key to search for
** \param buffer    = where to put data
** \param blksiz    = ??
** \param start_blk = ??
** \param end_blk   = ??
**
** \ingroup (PSIO)
*/
int psio_read_block(unsigned int unit, char *key, char *buffer, ULI blksiz,
	            ULI start_blk, ULI end_blk)
{
  ULI size, shift;
  psio_ud *this_unit;
  psio_address sadd, eadd;
  psio_tocentry *this_entry;

  this_unit = &(psio_unit[unit]);
  
  /* Find the entry in the TOC */
  this_entry = psio_tocscan(unit, key);

  if(this_entry == NULL) {
    fprintf(stderr, "PSIO_ERROR: Can't find TOC Entry %s\n", key);
    psio_error(unit,PSIO_ERROR_NOTOCENT);
  }
  else {
    size = (end_blk - start_blk + 1) * blksiz; /* The total buffer size */
    shift = start_blk * blksiz; /* Number of bytes to shift from start */

    /* Compute the starting page and offset for the block */
    sadd = psio_get_address(this_entry->sadd, shift);

    /* Make sure the block starts and ends within the entry */
    if((sadd.page > this_entry->eadd.page))
      psio_error(unit,PSIO_ERROR_BLKSTART);
    else if((sadd.page == this_entry->eadd.page) &&
	    (sadd.offset > this_entry->eadd.offset))
      psio_error(unit,PSIO_ERROR_BLKSTART);

    eadd = psio_get_address(sadd, size);
    if((eadd.page > this_entry->eadd.page))
      psio_error(unit,PSIO_ERROR_BLKEND);
    else if((eadd.page == this_entry->eadd.page) &&
	    (eadd.offset > this_entry->eadd.offset))
      psio_error(unit,PSIO_ERROR_BLKEND);

    /* Now read the actual data from the unit */
    psio_rw(unit, buffer, sadd, size, 0);
  }

  return(0);
}

}
}
mpqc-2.3.1/src/lib/util/psi3/libpsio/read_entry.cc0000644001335200001440000000153010070150055021316 0ustar  cljanssusers/*!
   \file read_entry.c
   \ingroup (PSIO)
*/

#include 

namespace psi3 {
namespace libpsio {

/*!
** PSIO_READ_ENTRY(): Reads an entire TOC entry from a PSI file.
**
**  \param unit   = The PSI unit number used to identify the file to all read
**                  and write functions.
**  \param key    = The TOC keyword identifying the desired entry.
**  \param buffer = The buffer to store the data as it is read.
**  \param size   = The number of bytes to read.
**
** Note that the value of size is not directly compared to the actual
** size of the entry, but care is taken to ensure that the end of the
** entry is not surpassed.
**
** \ingroup (PSIO)
*/

int psio_read_entry(unsigned int unit, char *key, char *buffer, ULI size)
{
  psio_address end;
  return psio_read(unit, key, buffer, size, PSIO_ZERO, &end);
}

}
}
mpqc-2.3.1/src/lib/util/psi3/libpsio/rw.cc0000644001335200001440000000602410070150055017615 0ustar  cljanssusers/*!
   \file rw.c
   \ingroup (PSIO)
*/

#include 
#include 
#include 

namespace psi3 {
namespace libpsio {

/*!
** PSIO_RW()
**
** \ingroup (PSIO)
*/
int psio_rw(unsigned int unit, char *buffer, psio_address address, ULI size, int wrt)
{
  int errcod;
  unsigned int i;
  ULI errcod_uli;
  ULI page, offset;
  ULI buf_offset;
  ULI this_page, this_page_max, this_page_total;
  unsigned int first_vol, this_vol, numvols;
  ULI bytes_left, num_full_pages;
  psio_ud *this_unit;

  this_unit = &(psio_unit[unit]);
  numvols = this_unit->numvols;
  page = address.page;
  offset = address.offset;
  
  /* Seek all volumes to correct starting positions */
  first_vol = page % numvols;
  errcod = psio_volseek(&(this_unit->vol[first_vol]), page, offset, numvols);
  if(errcod == -1) psio_error(unit,PSIO_ERROR_LSEEK);
  for(i=1,this_page=page+1; i < numvols; i++,this_page++) {
      this_vol = this_page % numvols;
      errcod = psio_volseek(&(this_unit->vol[this_vol]), this_page, 
                            (ULI) 0, numvols);
      if(errcod == -1) psio_error(unit,PSIO_ERROR_LSEEK);
    }

  /* Number of bytes left on the first page */
  this_page_max = PSIO_PAGELEN - offset;

  /* If we have enough room on this page, use it */
  if(size <= this_page_max)  this_page_total = size;
  else this_page_total = this_page_max;

  buf_offset = 0;
  if(wrt) {
      errcod_uli = write(this_unit->vol[first_vol].stream, &(buffer[buf_offset]),
		     this_page_total);
      if(errcod_uli != this_page_total) psio_error(unit,PSIO_ERROR_WRITE);
    }
  else {
      errcod_uli = read(this_unit->vol[first_vol].stream, &(buffer[buf_offset]),
		    this_page_total);
      if(errcod_uli != this_page_total) psio_error(unit,PSIO_ERROR_READ);
    }

  /* Total number of bytes remaining to be read/written */
  bytes_left = size - this_page_total;

  /* Read/Write all the full pages */
  num_full_pages = bytes_left/PSIO_PAGELEN;  
  buf_offset += this_page_total;
  for(i=0,this_page=page+1; i < num_full_pages; i++,this_page++) {
      this_vol = this_page % numvols;
      this_page_total = PSIO_PAGELEN;
      if(wrt) {
	  errcod_uli = write(this_unit->vol[this_vol].stream, &(buffer[buf_offset]),
			 this_page_total);
	  if(errcod_uli != this_page_total) psio_error(unit,PSIO_ERROR_WRITE);
	}
      else {
	  errcod_uli = read(this_unit->vol[this_vol].stream, &(buffer[buf_offset]),
			this_page_total);
	  if(errcod_uli != this_page_total) psio_error(unit,PSIO_ERROR_READ);
	}
      buf_offset += this_page_total;
    }

  /* Read/Write the final partial page */
  bytes_left -= num_full_pages * PSIO_PAGELEN;
  this_vol = this_page % numvols;
  if(bytes_left) {
      if(wrt) {
	  errcod_uli = write(this_unit->vol[this_vol].stream, &(buffer[buf_offset]),
			 bytes_left);
	  if(errcod_uli != bytes_left) psio_error(unit,PSIO_ERROR_WRITE);
	}
      else {
	  errcod_uli = read(this_unit->vol[this_vol].stream, &(buffer[buf_offset]),
			 bytes_left);
	  if(errcod_uli != bytes_left) psio_error(unit,PSIO_ERROR_READ);
	}
    }

  return(0);
}

}
}
mpqc-2.3.1/src/lib/util/psi3/libpsio/tocclean.cc0000644001335200001440000000220410070150055020751 0ustar  cljanssusers/*!
   \file tocclean.c
   \ingroup (PSIO)
*/

#include 
#include 
#include 

namespace psi3 {
namespace libpsio {

/*!
** PSIO_TOCCLEAN(): Delete all TOC entries after the given key.
** If a blank key is given, the entire TOC will be wiped.
**
** \ingroup (PSIO)
*/

int psio_tocclean(unsigned int unit, char *key)
{
  psio_tocentry *this_entry, *last_entry, *prev_entry;

  /* Check the key length first */
  if((strlen(key)+1) > PSIO_KEYLEN) psio_error(unit,PSIO_ERROR_KEYLEN);

  this_entry = psio_tocscan(unit, key);
  if(this_entry == NULL) {
      if(!strcmp(key,"")) this_entry = psio_unit[unit].toc;
      else {
          fprintf(stderr, "PSIO_ERROR: Can't find TOC Entry %s\n", key);
          psio_error(unit,PSIO_ERROR_NOTOCENT);
      }
    }
  else this_entry = this_entry->next;

  /* Get the end of the TOC and work backwards */
  last_entry = psio_toclast(unit);

  while((last_entry != this_entry) && (last_entry != NULL)) { 
      /* Now free all the remaining members */
      prev_entry = last_entry->last;
      free(last_entry);
      last_entry = prev_entry;
    }
  return(0);
}

}
}
mpqc-2.3.1/src/lib/util/psi3/libpsio/tocdel.cc0000644001335200001440000000167610070150055020447 0ustar  cljanssusers/*!
   \file tocdel.c
   \ingroup (PSIO)
*/

#include 
#include 
#include 

namespace psi3 {
namespace libpsio {

/*!
** PSIO_TOCDEL(): Delete an entry with identifier key from TOC.
** 
** \param unit = file number
** \param key = entry to delete from TOC
**
** \ingroup (PSIO)
*/

int psio_tocdel(unsigned int unit, char *key)
{
  psio_tocentry *this_entry, *last_entry, *next_entry;

  /* Check the key length first */
  if((strlen(key)+1) > PSIO_KEYLEN) psio_error(unit,PSIO_ERROR_KEYLEN);

  this_entry = psio_tocscan(unit, key);
  if(this_entry == NULL) {
      fprintf(stderr, "PSIO_ERROR: Can't find TOC Entry %s\n", key);
      psio_error(unit,PSIO_ERROR_NOTOCENT);
  }

  last_entry = this_entry->last;
  if(last_entry != NULL) last_entry->next = this_entry->next;

  next_entry = this_entry->next;
  if(next_entry != NULL) next_entry->last = this_entry->last;

  free(this_entry);

  return(0);
}

}
}
mpqc-2.3.1/src/lib/util/psi3/libpsio/toclast.cc0000644001335200001440000000063110070150055020634 0ustar  cljanssusers/*!
   \file toclast.c
   \ingroup (PSIO)
*/

#include 

namespace psi3 {
namespace libpsio {

/*!
** PSIO_TOCLAST(): Returns the last TOC entry.
**
** \ingroup (PSIO)
*/

psio_tocentry *psio_toclast(unsigned int unit)
{
  psio_tocentry *this_entry;

  this_entry = psio_unit[unit].toc;

  while(this_entry->next != NULL) this_entry = this_entry->next;

  return(this_entry);
}

}
}
mpqc-2.3.1/src/lib/util/psi3/libpsio/tocprint.cc0000644001335200001440000000202110070150055021020 0ustar  cljanssusers/*!
   \file tocprint.c
   \ingroup (PSIO)
*/

#include 
#include 

namespace psi3 {
namespace libpsio {

/*!
** PSIO_TOCPRINT(): Print the table of contents for the given unit
**
** \ingroup (PSIO)
*/

void psio_tocprint(unsigned int unit, FILE *output)
{
  psio_tocentry *this_entry;

  this_entry = psio_unit[unit].toc;

  fprintf(output, "\nTable of Contents for Unit %5u\n", unit);
  fprintf(output,
"----------------------------------------------------------------------------\n");
  fprintf(output,
"Key                                   Spage    Soffset      Epage    Eoffset\n");
  fprintf(output,
"----------------------------------------------------------------------------\n");

  while(this_entry != NULL) {
      fprintf(output, "%-32s %10lu %10lu %10lu %10lu\n",
	      this_entry->key,
	      this_entry->sadd.page, this_entry->sadd.offset,
	      this_entry->eadd.page, this_entry->eadd.offset);
      this_entry = this_entry->next;
    }
  fprintf(output, "\n");
  fflush(output);
}

}
}
mpqc-2.3.1/src/lib/util/psi3/libpsio/tocread.cc0000644001335200001440000000443210070150055020607 0ustar  cljanssusers/*!
   \file tocread.c
   \ingroup (PSIO)
*/

#include 
#include 
#include 

namespace psi3 {
namespace libpsio {

/*!
** PSIO_TOCREAD(): Read the table of contents for file number 'unit'.
** 
** \ingroup (PSIO)
*/
int psio_tocread(unsigned int unit)
{
  unsigned int i;
  int errcod, stream, volume, entry_size;
  psio_ud *this_unit;
  psio_tocentry *last_entry, *this_entry; 

  this_unit = &(psio_unit[unit]);
  entry_size = sizeof(psio_tocentry) - 2*sizeof(psio_tocentry *);

  /* Check that this unit is actually open */
  if(this_unit->vol[0].stream == -1) return(0);

  /* Seek vol[0] to its beginning */
  stream = this_unit->vol[0].stream;
  errcod = lseek(stream, 0L, SEEK_SET);
  if(errcod == -1) psio_error(unit,PSIO_ERROR_LSEEK);

  /* Read the TOC from disk */
  errcod = read(stream, (char *) &(this_unit->tocaddress.page),
                sizeof(ULI));
  if(errcod != sizeof(ULI)) return(1);
  errcod = read(stream, (char *) &(this_unit->tocaddress.offset),
                sizeof(ULI));
  if(errcod != sizeof(ULI)) return(1);
  errcod = read(stream, (char *) &(this_unit->toclen), sizeof(ULI));
  if(errcod != sizeof(ULI)) return(1);

  /* Malloc room for the TOC */
  this_unit->toc = (psio_tocentry *) malloc(sizeof(psio_tocentry));
  this_entry = this_unit->toc;
  this_entry->last = NULL;
  for(i=1; i < this_unit->toclen; i++) {
      last_entry = this_entry;
      this_entry = (psio_tocentry *) malloc(sizeof(psio_tocentry));
      last_entry->next = this_entry;
      this_entry->last = last_entry;
    }
  this_entry->next = NULL;

  /* Seek the TOC volume to the correct position */
  volume = (this_unit->tocaddress.page) % (this_unit->numvols);
  errcod = psio_volseek(&(this_unit->vol[volume]), this_unit->tocaddress.page,
	                this_unit->tocaddress.offset, this_unit->numvols);
  if(errcod == -1) psio_error(unit,PSIO_ERROR_LSEEK);

  /* Read the TOC entry-by-entry */
  this_entry = this_unit->toc;
  for(i=0; i < this_unit->toclen; i++) {

      /* This read() assumes a fixed ordering on the members of this_entry */
      errcod = read(this_unit->vol[volume].stream, (char *) this_entry,
		    entry_size);
      if(errcod != entry_size) psio_error(unit,PSIO_ERROR_READ);

      this_entry = this_entry->next;
    }

  return(0);
}

}
}
mpqc-2.3.1/src/lib/util/psi3/libpsio/tocscan.cc0000644001335200001440000000114510070150055020616 0ustar  cljanssusers/*!
   \file tocscan.c
   \ingroup (PSIO)
*/

#include 
#include 

namespace psi3 {
namespace libpsio {

/*!
** PSIO_TOCSCAN(): Scans the TOC for a particular keyword and returns either
** a pointer to the entry or NULL to the caller.
**
** \ingroup (PSIO)
*/

psio_tocentry *psio_tocscan(unsigned int unit, char *key)
{
  psio_tocentry *this_entry;

  if(key == NULL) return(NULL);

  this_entry = psio_unit[unit].toc;

  while(this_entry != NULL) {
      if(!strcmp(this_entry->key,key)) return(this_entry);
      this_entry = this_entry->next;
    }

  return(NULL);
}

}
}
mpqc-2.3.1/src/lib/util/psi3/libpsio/tocwrite.cc0000644001335200001440000000441310070150055021025 0ustar  cljanssusers/*!
   \file tocwrite.c
   \ingroup (PSIO)
*/

#include 
#include 
#include 
#include 

namespace psi3 {
namespace libpsio {

/*!
** PSIO_TOCWRITE(): Write the table of contents for file number 'unit'.
**
** \ingroup (PSIO)
*/
int psio_tocwrite(unsigned int unit)
{
  unsigned int i;
  int errcod, volume, entry_size, stream;
  psio_ud *this_unit;
  psio_tocentry *this_entry;

  this_unit = &(psio_unit[unit]);
  entry_size = sizeof(psio_tocentry) - 2*sizeof(psio_tocentry *);

  /* Check that this unit is actually open */
  if(this_unit->vol[0].stream == -1) return(0);

  /* Seek vol[0] to its beginning */
  stream = this_unit->vol[0].stream;
  errcod = lseek(stream, 0L, SEEK_SET);
  if(errcod == -1) {
     fprintf(stderr, "Error in PSIO_TOCWRITE()!\n");
     exit(PSI_RETURN_FAILURE);
    }

  /* Dump the TOC stats to disk */
  errcod = write(stream, (char *) &(this_unit->tocaddress.page), sizeof(ULI));
  if(errcod != sizeof(ULI)) {
     fprintf(stderr, "Error in PSIO_TOCWRITE()!\n");
     exit(PSI_RETURN_FAILURE);
    }
  errcod = write(stream, (char *) &(this_unit->tocaddress.offset), sizeof(ULI));
  if(errcod != sizeof(ULI)) {
     fprintf(stderr, "Error in PSIO_TOCWRITE()!\n");
     exit(PSI_RETURN_FAILURE);
    }
  errcod = write(stream, (char *) &(this_unit->toclen), sizeof(ULI));
  if(errcod != sizeof(ULI)) {
     fprintf(stderr, "Error in PSIO_TOCWRITE()!\n");
     exit(PSI_RETURN_FAILURE);
    }

  /* Seek the TOC volume to the correct position */
  volume = (this_unit->tocaddress.page) % (this_unit->numvols);
  errcod = psio_volseek(&(this_unit->vol[volume]), this_unit->tocaddress.page,
	                this_unit->tocaddress.offset,this_unit->numvols);
  if(errcod == -1) {
      fprintf(stderr, "Error in PSIO_TOCWRITE()!\n");
      exit(PSI_RETURN_FAILURE);
    }

  this_entry = this_unit->toc;
  for(i=0; i < this_unit->toclen; i++) {

      /* This write() assumes a fixed ordering on the members of this_toc */
      errcod = write(this_unit->vol[volume].stream, (char *) this_entry,
		     entry_size);
      if(errcod != entry_size) {
      fprintf(stderr, "Error in PSIO_TOCWRITE()!\n");
      exit(PSI_RETURN_FAILURE);
        }

      this_entry = this_entry->next;
    }

  return(0);
}

}
}
mpqc-2.3.1/src/lib/util/psi3/libpsio/volseek.cc0000644001335200001440000000224310070150055020634 0ustar  cljanssusers/*!
   \file volseek.c
   \ingroup (PSIO)
*/

#include 
#include 

namespace psi3 {
namespace libpsio {

/* This is strictly used to avoid overflow errors on lseek() calls */
#define PSIO_BIGNUM 10000

/*!
** PSIO_VOLSEEK()
**
** \ingroup (PSIO)
*/
int psio_volseek(psio_vol *vol, ULI page, ULI offset, ULI numvols)
{
  int stream, errcod;
  ULI bignum, total_offset;

  bignum = PSIO_BIGNUM*numvols;

  stream = vol->stream;

  /* Set file pointer to beginning of file */
  errcod = lseek(stream, (ULI) 0, SEEK_SET);
  if(errcod == -1) return(errcod);

  /* lseek() through large chunks of the file to avoid offset overflows */
  for(; page > bignum; page -= bignum) {
      total_offset = PSIO_BIGNUM * PSIO_PAGELEN;
      errcod = lseek(stream, total_offset, SEEK_CUR);
      if(errcod == -1) return(errcod);
    }

  /* Now compute the final offset including the page-relative term */ 
  total_offset = (ULI) page/numvols; /* This should truncate */
  total_offset *= PSIO_PAGELEN;
  total_offset += offset; /* Add the page-relative term */
  errcod = lseek(stream, total_offset, SEEK_CUR);
  if(errcod == -1) return(errcod);

  return(0);
}

}
}
mpqc-2.3.1/src/lib/util/psi3/libpsio/write.cc0000644001335200001440000000732110070150055020320 0ustar  cljanssusers/*!
   \file write.c
   \ingroup (PSIO)
*/

#include 
#include 
#include 

namespace psi3 {
namespace libpsio {

/*!
** PSIO_WRITE(): Writes data to a TOC entry in a PSI file.
**
**  \param unit   = The PSI unit number used to identify the file to all read
**                  and write functions.
**  \param key    = The TOC keyword identifying the desired entry.
**  \param buffer = The buffer from which the data is written.
**  \param size   = The number of bytes to write.
**  \param sadd   = The entry-relative starting page/offset to write the data.
**  \param eadd   = A pointer to the entry-relative page/offset for the next
**                  byte after the end of the write request.
**
** \ingroup (PSIO)
*/

int psio_write(unsigned int unit, char *key, char *buffer, ULI size,
	       psio_address rel_start, psio_address *rel_end)
{
  psio_ud *this_unit;
  psio_tocentry *this_entry, *last_entry;
  psio_address address, end_address;

  this_unit = &(psio_unit[unit]);

  /* Find the entry in the TOC */
  this_entry = psio_tocscan(unit, key);

  if(this_entry == NULL) { /* New TOC entry */
    if(rel_start.page||rel_start.offset) psio_error(unit,PSIO_ERROR_BLKSTART);

    this_entry = (psio_tocentry *) malloc(sizeof(psio_tocentry));
    strcpy(this_entry->key,key);
    this_entry->next = NULL;
    this_entry->last = NULL;

    /* Compute the address of the entry */
    if(!(this_unit->toclen)) { /* First TOC entry */
      this_entry->sadd.page = 0;
      this_entry->sadd.offset = 3*sizeof(ULI);

      this_unit->toc = this_entry;
    }
    else {  /* Use ending address from last TOC entry */
      last_entry = psio_toclast(unit);
      this_entry->sadd = last_entry->eadd;

      last_entry->next = this_entry;
      this_entry->last = last_entry;
    }

    /* Data for the write call */
    address = this_entry->sadd;

    /* Set the end address for this_entry */
    this_entry->eadd = psio_get_address(this_entry->sadd, size);

    /* Update the unit's TOC stats */
    this_unit->toclen++;
    this_unit->tocaddress = this_entry->eadd;

    /* Update the rel_end argument value for the caller */
    *rel_end = psio_get_address(rel_start,size);
  }
  else { /* Old TOC entry */

    /* Compute the global starting page and offset for the block */
    address = psio_get_global_address(this_entry->sadd, rel_start);

    /* Make sure this block doesn't start past the end of the entry */
    if(address.page > this_entry->eadd.page)
      psio_error(unit,PSIO_ERROR_BLKSTART);
    else if((address.page == this_entry->eadd.page) &&
	    (address.offset > this_entry->eadd.offset))
      psio_error(unit,PSIO_ERROR_BLKSTART);

    /* Compute the new global ending address for the entry, if necessary */
    end_address = psio_get_address(address, size);
    if(end_address.page > this_entry->eadd.page) {
      if(this_entry->next != NULL) {
	fprintf(stderr, "PSIO_ERROR: Attempt to write into next entry: %d, %s\n", 
		unit, key);
	psio_error(unit, PSIO_ERROR_BLKEND);
      }
      this_entry->eadd = end_address;
      this_unit->tocaddress = end_address;
	  
    }
    else if((end_address.page == this_entry->eadd.page) &&
	    (end_address.offset > this_entry->eadd.offset))
      {
	if(this_entry->next != NULL) {
	  fprintf(stderr, "PSIO_ERROR: Attempt to write into next entry: %d, %s\n", 
		  unit, key);
	  psio_error(unit, PSIO_ERROR_BLKEND);
	}
	this_entry->eadd = end_address;
	this_unit->tocaddress = end_address;
      }

    /* Update the eadd argument value for the caller */
    *rel_end = psio_get_address(rel_start, size);
  }

  /* Now write the actual data to the unit */
  psio_rw(unit, buffer, address, size, 1);

#ifdef PSIO_STATS
  psio_writlen[unit] += size;
#endif

  return(0);
}

}
}
mpqc-2.3.1/src/lib/util/psi3/libpsio/write_block.cc0000644001335200001440000000522310070150055021471 0ustar  cljanssusers/*!
   \file write_block.c
   \ingroup (PSIO)
*/
 
#include 
#include 
#include 

namespace psi3 {
namespace libpsio {

/*!
** PSIO_WRITE_BLOCK(): 
**
** \ingroup (PSIO)
*/

int psio_write_block(unsigned int unit, char *key, char *buffer, ULI blksiz,
  		     ULI start_blk, ULI  end_blk)
{
  ULI size, shift;
  psio_ud *this_unit;
  psio_tocentry *this_entry, *last_entry;
  psio_address sadd, eadd;

  this_unit = &(psio_unit[unit]);

  /* Find the entry in the TOC */
  this_entry = psio_tocscan(unit, key);

  if(this_entry == NULL) { /* New TOC entry */
      if(start_blk) psio_error(unit,PSIO_ERROR_BLKSTART);

      this_entry = (psio_tocentry *) malloc(sizeof(psio_tocentry));
      strcpy(this_entry->key,key);
      this_entry->next = NULL;
      this_entry->last = NULL;

      /* Compute the address of the entry */
      if(!(this_unit->toclen)) { /* First TOC entry */
	  this_entry->sadd.page = 0;
	  this_entry->sadd.offset = 3*sizeof(ULI);

	  this_unit->toc = this_entry;
	}
      else {  /* Use ending address from last TOC entry */
	  last_entry = psio_toclast(unit);
	  this_entry->sadd = last_entry->eadd;

	  last_entry->next = this_entry;
	  this_entry->last = last_entry;
	}

      /* Data for the write call */
      size = (end_blk - start_blk + 1)*blksiz;
      sadd = this_entry->sadd;

      /* Set end address for this_entry */
      this_entry->eadd = psio_get_address(this_entry->sadd, size);

      /* Update the unit's TOC stats */
      this_unit->toclen++;
      this_unit->tocaddress = this_entry->eadd;
    }
  else { /* Old TOC entry */

      size = (end_blk - start_blk + 1) * blksiz; /* The total buffer size */
      shift = start_blk * blksiz; /* Number of bytes to shift from start */

      /* Compute the starting page and offset for the block */
      sadd = psio_get_address(this_entry->sadd, shift);

      /* Make sure this block doesn't start past the end of the entry */
      if(sadd.page > this_entry->eadd.page)
	  psio_error(unit,PSIO_ERROR_BLKSTART);
      else if((sadd.page == this_entry->eadd.page) &&
	      (sadd.offset > this_entry->eadd.offset))
	  psio_error(unit,PSIO_ERROR_BLKSTART);

      /* Compute the new ending address for the entry, if necessary */
      eadd = psio_get_address(sadd, size);
      if(eadd.page > this_entry->eadd.page) {
	  this_entry->eadd = this_unit->tocaddress = eadd;
	}
      else if((eadd.page == this_entry->eadd.page) &&
	      (eadd.offset > this_entry->eadd.offset))
	  {
	    this_entry->eadd = eadd;
	    this_unit->tocaddress = eadd;
	  }
    }

  /* Now write the actual data to the unit */
  psio_rw(unit, buffer, sadd, size, 1);

  return(0);
}

}
}
mpqc-2.3.1/src/lib/util/psi3/libpsio/write_entry.cc0000644001335200001440000000052710070150055021542 0ustar  cljanssusers/*!
   \file write_entry.c
   \ingroup (PSIO)
*/

#include 

namespace psi3 {
namespace libpsio {

/*!
** PSIO_WRITE_ENTRY()
**
** \ingroup (PSIO)
*/
int psio_write_entry(unsigned int unit, char *key, char *buffer, ULI size)
{
  psio_address end;
  return psio_write(unit, key, buffer, size, PSIO_ZERO, &end);
}

}
}
mpqc-2.3.1/src/lib/util/psi3/Makefile0000644001335200001440000000026010070150055016651 0ustar  cljanssusersTOPDIR=../../../..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif

include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile

SUBDIRS = libpsio

include $(SRCDIR)/$(TOPDIR)/lib/GlobalSubDirs

mpqc-2.3.1/src/lib/util/ref/0000755001335200001440000000000010410320742015111 5ustar  cljanssusersmpqc-2.3.1/src/lib/util/ref/Makefile0000644001335200001440000000411610245263023016557 0ustar  cljanssusers#
# Makefile
#
# Copyright (C) 1996 Limit Point Systems, Inc.
#
# Author: Curtis Janssen 
# Maintainer: LPS
#
# This file is part of the SC Toolkit.
#
# The SC Toolkit is free software; you can redistribute it and/or modify
# it under the terms of the GNU Library General Public License as published by
# the Free Software Foundation; either version 2, or (at your option)
# any later version.
#
# The SC Toolkit is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
# GNU Library General Public License for more details.
#
# You should have received a copy of the GNU Library General Public License
# along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
# the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
#
# The U.S. Government is granted a limited license as per AL 91-7.
#

TOPDIR=../../../..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif

include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile

REALCXXSRC = ref.cc identity.cc

GENCXXSRC =
GENSRC = $(GENCXXSRC)

CXXSRC = $(GENCXXSRC) $(REALCXXSRC)
TESTCXX = reftest.cc reftestx.cc

TESTPROGS = reftest

LIBOBJ = $(CXXSRC:%.cc=%.$(OBJSUF))

INC = ref.h reftestx.h identity.h

DEPENDINCLUDE = $(INC) $(GENINC)

DISTFILES = Makefile $(INC) LIBS.h $(REALCXXSRC) $(TESTCXX)

BIN_OR_LIB = LIB
TARGET_TO_MAKE = libSCref

default:: $(DEPENDINCLUDE)

interface:: $(DEPENDINCLUDE)

reftest: reftest.$(OBJSUF) reftestx.$(OBJSUF) \
           libSCkeyval.$(LIBSUF) \
           libSCgroup.$(LIBSUF) libSCstate.$(LIBSUF) libSCclass.$(LIBSUF) \
           libSCcontainer.$(LIBSUF) libSCref.$(LIBSUF) libSCmisc.$(LIBSUF)
	$(LTLINK) $(CXX) $(LDFLAGS) -o reftest $^ $(LTLINKBINOPTS) $(SYSLIBS)

check1:: reftest
	./reftest > reftest.out.chk 2>&1
	diff -u reftest.out.chk $(SRCDIR)/reftest.out || echo "files do not match"

include $(SRCDIR)/$(TOPDIR)/lib/GlobalRules

$(TESTCXX:%.cc=%.d) $(LIBOBJ:.$(OBJSUF)=.d): $(DEPENDINCLUDE)
ifneq ($(DODEPEND),no)
include $(LIBOBJ:.$(OBJSUF)=.d) $(TESTCXX:%.cc=%.d)
endif
mpqc-2.3.1/src/lib/util/ref/LIBS.h0000644001335200001440000000002007416757024016026 0ustar  cljanssuserslibSCref.LIBSUF
mpqc-2.3.1/src/lib/util/ref/identity.cc0000644001335200001440000000277507452522327017303 0ustar  cljanssusers//
// identity.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation
#endif

#include 

using namespace std;
using namespace sc;

//////////////////////////////////////////////////////////////////////////

void
Identifier::print(ostream &o) const
{
  o << (unsigned long) id;
}

ostream &
sc::operator << (ostream &o, const Identifier &i)
{
  i.print(o);
  return o;
}

//////////////////////////////////////////////////////////////////////////

Identity::~Identity()
{
}

//////////////////////////////////////////////////////////////////////////

mpqc-2.3.1/src/lib/util/ref/identity.h0000644001335200001440000001005007452522327017126 0ustar  cljanssusers//
// identity.h --- definition of the Identity class
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_ref_identity_h
#define _util_ref_identity_h

#ifdef __GNUG__
#pragma interface
#endif

#include 

#include 

namespace sc {

class Identity;

/** Identifier's are used to distinguish and order objects.  On many
    architectures a pointer to the object will suffice, but the C++
    standard only guarantees that this works for two pointers pointing
    within the same structure or array.  Classes need to inherit from
    Identity to use this mechanism.  Identity, Identifier, and the
    shorthand boolean operations may have to be modified for certain
    architectures.  */
class Identifier {
  private:
    const void* id;
  public:
    /// Create an Identifier for a null object.
    Identifier(): id(0) {}
    /// Create an Identifier for the given object.
    Identifier(const Identity* i): id((void*)i) {}
    /// Create an Identifier for the given object.
    Identifier(const Identifier& i): id(i.id) {}
    /// The destructor does nothing.
    ~Identifier() {}

    /// Assign to the given Identifier.
    void operator = (const Identifier& i) { id = i.id; }

    /// Less than.
    int operator < (const Identifier&i) const { return id < i.id; }
    /// Greater than.
    int operator > (const Identifier&i) const { return id > i.id; }
    /// Equal.
    int operator == (const Identifier&i) const { return id == i.id; }
    /// Less than or equal.
    int operator <= (const Identifier&i) const { return id <= i.id; }
    /// Greater than or equal.
    int operator >= (const Identifier&i) const { return id >= i.id; }
    /// Not equal.
    int operator != (const Identifier&i) const { return id != i.id; }

    void print(std::ostream&) const;
};

std::ostream & operator << (std::ostream &o, const Identifier &i);

/** Identity gives objects a unique identity and ordering relationship
 relative to all other objects.

 Identity must be virtually inherited if multiple inheritance is
 to be used. */
class Identity {
  public:
    virtual ~Identity();
    /** Return the Identifier for this argument.
        Usually this is just the pointer to the object. */
    Identifier identifier() { return this; }
};
/// Less than for two Identity pointers.
inline int lt(const Identity*i, const Identity*j) { return i < j; }
/// Greater than for two Identity pointers.
inline int gt(const Identity*i, const Identity*j) { return i > j; }
/// Less than or equal for two Identity pointers.
inline int le(const Identity*i, const Identity*j) { return i <= j; }
/// Greater than or equal for two Identity pointers.
inline int ge(const Identity*i, const Identity*j) { return i >= j; }
/// Equal for two Identity pointers.
inline int eq(const Identity*i, const Identity*j) { return i == j; }
/// Not equal for two Identity pointers.
inline int ne(const Identity*i, const Identity*j) { return i != j; }
/** Compare for two Identity pointers.  Returns -1, 0, or 1, like
    the C library function strcmp. */
inline int cmp(const Identity*i, const Identity*j)
{
  return (i==j)?0:((i
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 
#include 

using namespace std;

#if REF_USE_LOCKS

#if HAVE_STHREAD

#include 
#include 

typedef mutex_t sc_lock_t;

static unsigned int __base_nlock__;
static int __base_locker__;

static int
__init_lock__(sc_lock_t* inLock, int inCount)
{
    for (int i=0; i < inCount; i++)
        mutex_init(&inLock[i], USYNC_THREAD, 0);
    return 1;
}

#define __LOCK(l) mutex_lock(&l)
#define __UNLOCK(l) mutex_unlock(&l)

#elif HAVE_PTHREAD

#include 

typedef pthread_mutex_t sc_lock_t;

static int
__init_lock__(sc_lock_t* inLock, int inCount)
{
    for (int i=0; i < inCount; i++)
        pthread_mutex_init(&inLock[i], 0);
    return 1;
}

#define __LOCK(l) pthread_mutex_lock(&l)
#define __UNLOCK(l) pthread_mutex_unlock(&l)

#elif HAVE_CREATETHREAD

#include 

typedef HANDLE sc_lock_t;

HANDLE __base_lock__ = 0;

static int
__init_lock__(sc_lock_t* inLock, int inCount)
{
    for (int i=0; i < inCount; i++)
        inLock[i] = CreateMutex(0, FALSE, 0);
    return 1;
}

// windows threads are recursive, so no fanciness is required
#define __LOCK(l) WaitForSingleObject(l, INFINITE)
#define __UNLOCK(l) ReleaseMutex(l)

#else /* !PTHREAD && !STHREAD  && !CREATETHREAD */

#define __LOCK(l) 0
#define __UNLOCK(l) 0

#endif /* HAVE_STHREAD */

/*
 * this is the number of locks to use in the round-robin.
 * since an unsigned char is used for the lock handle,
 * this cannot be greater than 255.
 */
#define NLOCKS 128

static sc_lock_t sRefLocks[NLOCKS];
static int sRefLocksInit = __init_lock__(sRefLocks, NLOCKS);
static unsigned char sRefLock = 0;

#else /* !REF_USE_LOCKS */

#define __LOCK(l) 0
#define __UNLOCK(l) 0

#endif /* !REF_USE_LOCKS */

using namespace sc;

int
RefCount::lock_ptr() const
{
#if REF_USE_LOCKS
    if (ref_lock_ == 0xff)
        return 1;
    return __LOCK(sRefLocks[ref_lock_]);
#else
    return 1;
#endif    
}

int
RefCount::unlock_ptr() const
{
#if REF_USE_LOCKS
    if (ref_lock_ == 0xff)
        return 1;
    return __UNLOCK(sRefLocks[ref_lock_]);
#else
    return 1;
#endif    
}

void
RefCount::use_locks(bool inVal)
{
#if REF_USE_LOCKS
    if (inVal) {
        ref_lock_ = sRefLock;
        unsigned char tmp_sRefLock = sRefLock+1;
        if (tmp_sRefLock >= NLOCKS)
            tmp_sRefLock = 0;
        sRefLock = tmp_sRefLock;
    }
    else
        ref_lock_ = 0xff;
#endif
}


void
RefCount::error(const char * w) const
{
  ExEnv::errn() << "RefCount: ERROR: " << w << endl;
  ExEnv::errn() << "The type name is " << typeid(*this).name()
                << std::endl;
  abort();
}

void
RefCount::too_many_refs() const
{
  error("Too many refs.");
}

void
RefCount::not_enough_refs() const
{
  error("Ref count dropped below zero.");
}

RefCount::~RefCount()
{
#if REF_MANAGE
  if (managed() && nreference()) {
      error("Deleting a referenced object.");
    }
#endif
}

///////////////////////////////////////////////////////////////////////

void
RefBase::warn ( const char * msg) const
{
  ExEnv::errn() << "WARNING: " << msg << endl;
}
void
RefBase::warn_ref_to_stack() const
{
  warn("Ref: creating a reference to stack data");
}
void
RefBase::warn_skip_stack_delete() const
{
  warn("Ref: skipping delete of object on the stack");
}
void
RefBase::warn_bad_ref_count() const
{
  warn("Ref: bad reference count in referenced object\n");
}
void
RefBase::ref_info(RefCount*p, ostream& os) const
{
  if (p)
      os << "nreference() = " << p->nreference() << endl;
  else
      os << "reference is null" << endl;
}

void
RefBase::require_nonnull() const
{
  if (parentpointer() == 0) {
      ExEnv::errn() << "RefBase: needed a nonnull pointer but got null"
           << endl;
      abort();
    }
}

RefBase::~RefBase()
{
}

void
RefBase::check_pointer() const
{
  if (parentpointer() && parentpointer()->nreference() <= 0) {
      warn_bad_ref_count();
    }
}

void
RefBase::ref_info(ostream& os) const
{
  RefBase::ref_info(parentpointer(),os);
}

void
RefBase::reference(RefCount *p)
{
  if (p) {
#if REF_CHECK_STACK
      if (DO_REF_CHECK_STACK(p)) {
          DO_REF_UNMANAGE(p);
          warn_ref_to_stack();
        }
#endif
      p->reference();
    }
}

int
RefBase::dereference(RefCount *p)
{
  if (p) 
      return p->dereference();
  else
      return -1;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/ref/ref.dox0000644001335200001440000001352507333615146016426 0ustar  cljanssusers
/** \page ref The Reference Library

The Reference Library provides a means to automatically free
memory that is no longer needed.


    
  
  •  \ref refintro
  
  •  \ref refthread
  
  •  \ref refcust
  
  •  \ref refexample



\section refintro Introduction to Reference Counting

It is fairly easy in C++ to create a pointer to an object that
actually references invalid memory.  One common way to do this
is to create an object with new and store that
object's pointer.  Then the pointer is given to another
object's member function as an argument which keeps a copy of
the pointer for future use.  After the member function
returns, the routine that originally created the object
delete's it, not knowing that another object has since
created a reference to the object.  The result of using the
delete'ed object is unpredictable and would likely be
a program crash.  It is up to the programmer to provide the
logic necessary to avoid this problem.  The programmer must
also deal with the problem of calling to delete
operator on any new'ed memory when it is no longer
referenced.

Reference counting is one technique that can be applied to
automate memory management.  In this approach, a count of how
many pointers point to an object is attached to that object.
This count is managed by a smart pointer class which mimics
the behavior of C++ pointers by providing
operator->().  This class has a pointer to the
reference counted object and increments the reference count of
objects when they are assigned to it while decrementing the
counts of the objects that are displaced by these assigments.
The smart pointer class automatically delete's the
object when its reference count drops to zero.

A deficiency of this method is that unreferenced circular
lists are not automatically deleted.  Circular list
implementors must provide a mechanism to detect when the list
is dereferenced and then break the list's circularity to let
the automated reference mechanism finish the work.

The reference library provides smart pointers and a base class that
can be used to maintain reference counts to objects.  For an
object to be reference counted its class must inherit from
the RefCount class.  This adds sizeof(int) bytes
of overhead per object and makes the destructor virtual (so a vtable
will be added to objects of the class, if there wasn't already a virtual
member in the class).

The smart pointers that maintain the reference counts are
provided by the Ref class template.  A smart pointer to a
class A which inherits from RefCount would have the
type Ref.

\section refthread Thread Safety of the Reference Counting Package

The referencing counting package is thread-safe if the CPP macro
REF_USE_LOCKS is defined to 1.  This means that Ref's to a particular
object can be created and reassigned and destroyed in different
threads.  However, the Ref's themselves are not thread-safe.
For example, a static Ref cannot be simultaneously modified from
multiple threads.

Because there is an overhead associated with locking access to an
object's reference count, locking is not turned on by default,
and, thus, making and deleting references to an object in
multiple threads is not thread-safe by default.  The
RefCount::use_locks member is passed a bool value to turn locking
on and off on a per object basis.

\section refcust Customizing the Reference Counting Package

  The behaviour of the package can be modified at compile time
with the following five macros, each of which should be undefined, 0, or 1:




REF_CHECK_STACK

  If this is 1, referenced objects are checked to see if they
  reside on the stack, in which case storage for the object is not managed,
  if management is enabled.

REF_MANAGE

  If this is 1, the unmanage member is enabled.

REF_CHECK_MAX_NREF

  If this is 1, the reference count is checked before
  it is incremented to make sure it isn't too big.

REF_CHECK_MIN_NREF

  If this is 1, the reference count is checked before
  it is decremented to make sure it isn't already zero.

REF_USE_LOCKS

  If this is 1, modification of the reference count
  is locked to allow thread-safe execution.



If a macro is undefined, then the behaviour is architecture
dependent---usually, the macro will be set to 1 in this case.
For maximum efficiency and for normal operation after the program is
debugged, compile with all of the above macros defined to zero.
This can also be done by defining REF_OPTIMIZE.

  An include file can be used to set these options as well.  This has
the advantage that dependency checking will force an automatic
recompile of all affected files if the options change.  This is done
in the file scconfig.h, which is produced by the automated configuration
procedure.

  Note that all source code that uses references must be compiled with
the same value for REF_MANAGE.
Changing this can change the storage layout and the interpretation of
the reference count data.

\section refexample A Reference Example

Following is a simple example of how to manage memory with reference
counts.


\#include 

class A: virtual public RefCount {};

class B: public A {};

int
main()
{
  Ref\ a1(new A);
  Ref\ a2;

  // Create another reference to the A object pointed to by a1.
  a2 = a1;

  // Make a2 refer to a new A object.
  a2 = new A;

  // a2 was the only reference to the second A object, so setting
  // a2 to the null object will cause the second A object to be
  // deleted.
  a2 = 0;

  Ref\ b(new B);

  // An object of type Ref\ can be assigned to an object of type
  // Ref\ as long as X* can be assigned to Y*.
  a1 = b;

  // An automatic dynamic cast can be done by using the left shift
  // operator.
  b << a1;

  // The B object will be deleted here because all of the references
  // to it go out of scope and destroyed.
  return 0;
}



*/
mpqc-2.3.1/src/lib/util/ref/ref.h0000644001335200001440000003661410216466300016055 0ustar  cljanssusers//
// ref.h --- definitions of the reference counting classes
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

//   This is the main include file for the reference counting classes.
// This includes two other files: reftmpl.h and refmacr.h.  The
// former is a template declaration for the reference counted classes
// and the latter is generated from the former by a perl script and
// provides CPP macros that declare reference counting classes.
//
//   The behaviour of the package can be modified with the following five
// macros, each of which should be undefined, 0, or 1:
//
// REF_CHECK_STACK:  If this is 1 referenced objects are checked to see if they
// reside on the stack, in which case storage for the object is not managed,
// if management is enabled.  This feature can be confused by multiple threads
// and memory checking libraries.
//
// REF_MANAGE:  If this is 1 the manage and unmanage members are enabled.
//
// REF_CHECK_MAX_NREF:  If this is 1 the reference count is checked before
// it is incremented to make sure it isn't too big.
//
// REF_CHECK_MIN_NREF:  If this is 1 the reference count is checked before
// it is decremented to make sure it isn't already zero.
//
// REF_USE_LOCKS:  If this is 1 then critical regions are locked before they
// are entered.  This prevents erroneous behavior when multiple threads
// share reference counted objects.  This will slow down certain operations,
// so it should be set to 0 if your application does not need to be thread
// safe.
//
// If a macro is undefined, then the behaviour is architecture
// dependent--usually, the macro will be set to 1 in this case.
// For maximum efficiency and for normal operation after the program is
// debugged, compile with all of the above macros defined to zero.
// This can also be done with -DREF_OPTIMIZE.
//
//   An include file can be used to set these options as well.  This has
// the advantage that dependency checking will force an automatic
// recompile of all affected files if the options change.  The file
//  will be include if -DHAVE_CONFIG_H is specified.
//
//   Note that all source code that uses references must be compiled with
// the same value REF_MANAGE.  Changing this can change the storage layout
// and the interpretation of the reference count data.


#ifdef __GNUC__
#pragma interface
#endif

#ifndef _util_ref_ref_h
#define _util_ref_ref_h

#include 
#include 
#include 

#include 

#ifdef HAVE_CONFIG_H
#include 
#endif

#ifdef REF_OPTIMIZE
#ifndef REF_CHECK_STACK
# define REF_CHECK_STACK   0
#endif
#ifndef REF_MANAGE
# define REF_MANAGE        0
#endif
#ifndef REF_CHECK_MAX_NREF
# define REF_CHECK_MAX_NREF 0
#endif
#ifndef REF_CHECK_MIN_NREF
# define REF_CHECK_MIN_NREF 0
#endif
#endif

#ifdef SUNMOS
#ifndef REF_CHECK_STACK
#define REF_CHECK_STACK 0
#endif
#else
#ifndef REF_CHECK_STACK
#define REF_CHECK_STACK 0
#endif
#endif

#ifndef REF_MANAGE
#define REF_MANAGE 1
#endif

#ifndef REF_CHECK_MAX_NREF
#define REF_CHECK_MAX_NREF 1
#endif

#ifndef REF_CHECK_MIN_NREF
#define REF_CHECK_MIN_NREF 1
#endif

#ifndef REF_USE_LOCKS
#  if HAVE_STHREAD || HAVE_CREATETHREAD || HAVE_PTHREAD
#    define REF_USE_LOCKS 1
#  endif
#endif

#ifndef REF_ALWAYS_USE_LOCKS
#  define REF_ALWAYS_USE_LOCKS 1
#endif

#if REF_CHECK_STACK
#include 
#ifndef HAVE_SBRK_DEC
extern "C" void * sbrk(ssize_t);
#endif
#define DO_REF_CHECK_STACK(p) (((void*) (p) > sbrk(0)) && (p)->managed())
#else // REF_CHECK_STACK
#define DO_REF_CHECK_STACK(p) (0)
#endif // REF_CHECK_STACK

#if REF_MANAGE
#define DO_REF_UNMANAGE(p) ((p)->unmanage())
#else // REF_MANAGE
#define DO_REF_UNMANAGE(p)
#endif // REF_MANAGE

#if REF_USE_LOCKS
#define __REF_LOCK__(p) p->lock_ptr()
#define __REF_UNLOCK__(p) p->unlock_ptr()
#if REF_ALWAYS_USE_LOCKS
#define __REF_INITLOCK__() use_locks(true)
#else
#define __REF_INITLOCK__() ref_lock_ = 0xff
#endif
#else
#define __REF_LOCK__(p)
#define __REF_UNLOCK__(p)
#define __REF_INITLOCK__()
#endif

namespace sc {

typedef unsigned long refcount_t;

/** The base class for all reference counted objects.  If multiple
    inheritance is used, RefCount must be virtually inherited from,
    otherwise references to invalid memory will likely result.

    Reference counting information is usually maintained by smart
    pointer classes Ref, however this mechanism can be
    supplemented or replaced by directly using the public
    interface to RefCount.

    The unmanage() member is only needed for special cases where memory
    management must be turned off.  For example, if a reference counted
    object is created on the stack, memory management mechanisms based on
    reference counting must be prohibited from deleting it.  The unmanage()
    member accomplishes this, but a better solution would be to allocate
    the object on the heap with new and let a smart pointer manage the
    memory for the object.

    When using a debugger to look at reference counted objects the count is
    maintained in the _reference_count_ member.  However, this member is
    encoded so that memory overwrites can be sometimes detected.  Thus,
    interpretation of _reference_count_ is not always straightforward.

*/

class RefCount: public Identity {
  private:
#if REF_MANAGE
#  define REF_MAX_NREF (UINT_MAX - 1)
#  define REF_MANAGED_CODE UINT_MAX
#else
#  define REF_MAX_NREF UINT_MAX
#endif
    unsigned int _reference_count_;
#if REF_USE_LOCKS
    unsigned char ref_lock_;
#endif

    void error(const char*) const;
    void too_many_refs() const;
    void not_enough_refs() const;
  protected:
    RefCount(): _reference_count_(0) {
        __REF_INITLOCK__();
        //std::cout << "ref_lock_ = " << (int) ref_lock_ << std::endl;
      }
    RefCount(const RefCount&): _reference_count_(0) {
        __REF_INITLOCK__();
        //std::cout << "ref_lock_ = " << (int) ref_lock_ << std::endl;
      }

    // Assigment should not overwrite the reference count.
    RefCount& operator=(const RefCount&) { return *this; }
  public:
    virtual ~RefCount();

    /// Lock this object.
    int lock_ptr() const;
    /// Unlock this object.
    int unlock_ptr() const;

    /// start and stop using locks on this object
    void use_locks(bool inVal);

    /// Return the reference count.
    refcount_t nreference() const {
#       if REF_MANAGE
        if (!managed()) return 1;
#       endif
        return _reference_count_;
      }

    /// Increment the reference count and return the new count.
    refcount_t reference() {
#       if REF_MANAGE
        if (!managed()) return 1;
#       endif
        __REF_LOCK__(this);
#       if REF_CHECK_MAX_NREF
        if (_reference_count_ >= REF_MAX_NREF) too_many_refs();
#       endif
        _reference_count_++;
        refcount_t r = _reference_count_;
        __REF_UNLOCK__(this);
        return r;
      }

    /// Decrement the reference count and return the new count.
    refcount_t dereference() {
#       if REF_MANAGE
        if (!managed()) return 1;
#       endif
        __REF_LOCK__(this);
#       if REF_CHECK_MIN_NREF
        if (_reference_count_ == 0) not_enough_refs();
#       endif
        _reference_count_--;
        refcount_t r = _reference_count_;
        __REF_UNLOCK__(this);
        return r;
      }

#if REF_MANAGE
    int managed() const {
        return _reference_count_ != REF_MANAGED_CODE;
      }
    /** Turn off the reference counting mechanism for this object.
        The value returned by nreference() will always be
        1 after this is called.  The ability to unmanage()
        objects must be turned on at compile time by defining
        REF_MANAGE.  There is a slight performance penalty. */
    void unmanage() {
        _reference_count_ = REF_MANAGED_CODE;
      }
#else // REF_MANAGE
    /// Return 1 if the object is managed.  Otherwise return 0.
    int managed() const { return 1; }
#endif // REF_MANAGE
};

/** Provides a few utility routines common to all
    Ref template instantiations.
*/
class RefBase {
  protected:
    /// Print a warning message.
    void warn ( const char * msg) const;
    /// Called when stack data is referenced.
    void warn_ref_to_stack() const;
    /// Called when the deletion of stack data is skipped.
    void warn_skip_stack_delete() const;
    /// Called when the reference count is corrupted.
    void warn_bad_ref_count() const;
    /// Print information about the reference.
    void ref_info(RefCount*p,std::ostream& os) const;
    void ref_info(std::ostream& os) const;
    void check_pointer() const;
    void reference(RefCount *);
    int dereference(RefCount *);
  public:
    RefBase() {};
    virtual ~RefBase();
    /// Returns the DescribedClass pointer for the contained object.
    virtual RefCount* parentpointer() const = 0;
    /** Requires that a nonnull reference is held.  If not,
        the program will abort. */
    void require_nonnull() const;
};

/** A template class that maintains references counts.

    Several of these operations can cause a reference to an object to be
    replaced by a reference to a different object.  If a reference to a
    nonnull object is eliminated, the object's reference count is
    decremented and the object is deleted if the reference count becomes
    zero.

    There also may be a to convert to T*, where T is the type of the object
    which Ref references.  Some compilers have bugs that prevent the use of
    operator T*().  The pointer() member should be used instead.
 
*/
template 
class  Ref  : public RefBase {
  private:
    T* p;
  public:
    /// Create a reference to a null object.
    Ref(): p(0) {}
    /// Create a reference to the object a.
    Ref(T*a) : p(0)
    {
      if (a) {
          p = a;
          reference(p);
        }
    }
    /// Create a reference to the object referred to by a.
    Ref(const Ref &a) : p(0)
    {
      if (a.pointer()) {
          p = a.pointer();
          reference(p);
        }
    }
    /// Create a reference to the object referred to by a.
    template  Ref(const Ref &a): p(0)
    {
      if (a.pointer()) {
          p = a.pointer();
          reference(p);
        }
    }
//      /** Create a reference to the object a.  Do a
//          dynamic_cast to convert a to the appropiate type. */
//      Ref(const RefBase&a) {
//          p = dynamic_cast(a.parentpointer());
//          reference(p);
//        }
//      /** Create a reference to the object a.  Do a
//          dynamic_cast to convert a to the appropiate type. */
//      Ref(RefCount*a): p(0) {
//        operator<<(a);
//        }
    /** Delete this reference to the object.  Decrement the object's reference
        count and delete the object if the count is zero. */
    ~Ref()
    {
      clear();
    }
    /** Returns the reference counted object.  The behaviour is undefined if
        the object is null. */
    T* operator->() const { return p; }
    /// Returns a pointer the reference counted object.
    T* pointer() const { return p; }
    /// Implements the parentpointer pure virtual in the base class.
    RefCount *parentpointer() const { return p; }

    operator T*() const { return p; }
    /** Returns a C++ reference to the reference counted object.
        The behaviour is undefined if the object is null. */
    T& operator *() const { return *p; };
    /** Return 1 if this is a reference to a null object.  Otherwise
        return 0. */
    int null() const { return p == 0; }
    /// Return !null().
    int nonnull() const { return p != 0; }
    /** A variety of ordering and equivalence operators are provided using
        the Identity class. */
    template  int operator==(const Ref&a) const
        { return eq(p,a.pointer()); }
    template  int operator>=(const Ref&a) const
        { return ge(p,a.pointer()); }
    template  int operator<=(const Ref&a) const
        { return le(p,a.pointer()); }
    template  int operator>(const Ref&a) const
        { return gt(p,a.pointer()); }
    template  int operator<(const Ref&a) const
        { return lt(p,a.pointer()); }
    template  int operator!=(const Ref&a) const
        { return ne(p,a.pointer()); }
    /** Compare two objects returning -1, 0, or 1. Similar
        to the C library routine strcmp. */
    int compare(const Ref &a) const {
      return eq(p,a.p)?0:((lt(p,a.p)?-1:1));
    }
    /// Refer to the null object.
    void clear()
    {
      if (p) {
          int ref = dereference(p);
          if (ref == 0)
              delete p;
          p = 0;
        }
    }
    /// Assignment to c.
    Ref& operator=(const Ref & c)
    {
      T *cp = c.pointer();
      if (cp) {
          cp->reference();
          clear();
          p=cp;
        }
      else {
          clear();
        }
      return *this;
    }
    /// Assignment to c.
    template  Ref& operator=(const Ref & c)
    {
      A *cp = c.pointer();
      if (cp) {
          cp->reference();
          clear();
          p=cp;
        }
      else {
          clear();
        }
      return *this;
    }
    /// Assignment to the object that a references using dynamic_cast.
    Ref& operator<<(const RefBase&a) {
        T* cr = dynamic_cast(a.parentpointer());
        if (cr) {
            reference(cr);
            clear();
          }
        p = cr;
        return *this;
      }
    /** Assigns to the given base class pointer using dynamic_cast.  If
        the dynamic_cast fails and the argument is nonnull and has a
        reference count of zero, then it is deleted. */
    Ref& operator<<(RefCount *a) {
        T* cr = dynamic_cast(a);
        if (cr) assign_pointer(cr);
        else if (a && a->nreference() <= 0) delete a;
        return *this;
      }
    /// Assignment to cr.
    Ref& operator=(T* cr)
    {
      assign_pointer(cr);
      return *this;
    }
    /// Assignment to cr.
    void assign_pointer(T* cr)
    {
      if (cr) {
          if (DO_REF_CHECK_STACK(cr)) {
              DO_REF_UNMANAGE(cr);
              warn_ref_to_stack();
            }
          cr->reference();
        }
      clear();
      p = cr;
    }
    /// Check the validity of the pointer.
    void check_pointer() const
    {
      if (p && p->nreference() <= 0) {
          warn_bad_ref_count();
        }
    }
    /// Print information about the reference to os.
    void ref_info(std::ostream& os) const
    {
      RefBase::ref_info(p,os);
    }
    /// Print a warning concerning the reference.
    void warn(const char*s) const { RefBase::warn(s); }
};

}

#endif

// ///////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/ref/reftest.cc0000644001335200001440000001403207452522327017113 0ustar  cljanssusers//
// reftest.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 

#if HAVE_PTHREAD==1 && REF_USE_LOCKS==1
#include 
#endif

using namespace std;

using sc::Y;
using sc::X;
using sc::Ref;

void
test1()
{
  Y *y1p = new Y;
  Y *y2p = new Y;
  X *x1p = y1p;
  X *x2p = y2p;
  void *vy1p = (void*) y1p;
  void *vy2p = (void*) y2p;
  void *vx1p = (void*) x1p;
  void *vx2p = (void*) x2p;
  Ref y1 = y1p;
  Ref y2 = y2p;
  cout << "X::nx after Ref assignment: " << X::nx << "(2)" << endl;
  cout << "y1->nreference() after Ref assignment: "
       << y1->nreference() << "(1)" << endl;
  Ref x1(y1);
  Ref x2(y2);
  cout << "X::nx after Ref assignment: " << X::nx << "(2)" << endl;
  cout << "y1->nreference() after Ref assignment: "
       << y1->nreference() << "(2)" << endl;
  x1 = y1;
  x2 = y2;
  Ref yb1, yb2;
  yb1 << x1;
  yb2 << x2;

  cout << "x1 = " << (void*)x1.pointer() << "(" << vx1p << ")" << endl;
  cout << "x2 = " << (void*)x2.pointer() << "(" << vx2p << ")" << endl;
  cout << "y1 = " << (void*)y1.pointer() << "(" << vy1p << ")" << endl;
  cout << "y2 = " << (void*)y2.pointer() << "(" << vy2p << ")" << endl;
  cout << "yb1 = " << (void*)yb1.pointer()
       << "(" << (void*)y1.pointer() << ")" << endl;
  cout << "yb2 = " << (void*)yb2.pointer()
       << "(" << (void*)y2.pointer() << ")" << endl;
}

void
test2()
{
  Ref y1 = new Y;
  Ref y2 = new Y;
  cout << "X::nx after Ref assignment: " << X::nx << "(2)" << endl;
  cout << "y1->nreference() after Ref assignment: "
       << y1->nreference() << "(1)" << endl;
  Ref x1(y1);
  Ref x2(y2);
  cout << "X::nx after Ref assignment: " << X::nx << "(2)" << endl;
  cout << "y1->nreference() after Ref assignment: "
       << y1->nreference() << "(2)" << endl;
  x1 = y1;
  x2 = y2;
  if (x1 > x2) {
      Ref tmp = x1;
      x1 = x2;
      x2 = tmp;
      y1 << x1;
      y2 << x2;
    }

  cout << "x1 == x1: " << (x1 == x1) << "(1)";
  cout << " x1 == x2: " << (x1 == x2) << "(0)";
  cout << " x1 == y1: " << (x1 == y1) << "(1)";
  cout << " x1 == y2: " << (x1 == y2) << "(0)" << endl;
  cout << "x1 != x1: " << (x1 != x1) << "(0)";
  cout << " x1 != x2: " << (x1 != x2) << "(1)";
  cout << " x1 != y1: " << (x1 != y1) << "(0)";
  cout << " x1 != y2: " << (x1 != y2) << "(1)" << endl;
  cout << "x1 <  x1: " << (x1 <  x1) << "(0)";
  cout << " x1 <  x2: " << (x1 <  x2) << "(1)";
  cout << " x1 <  y1: " << (x1 <  y1) << "(0)";
  cout << " x1 <  y2: " << (x1 <  y2) << "(1)" << endl;
  cout << "x1 <= x1: " << (x1 <= x1) << "(1)";
  cout << " x1 <= x2: " << (x1 <= x2) << "(1)";
  cout << " x1 <= y1: " << (x1 <= y1) << "(1)";
  cout << " x1 <= y2: " << (x1 <= y2) << "(1)" << endl;
  cout << "x1 >  x1: " << (x1 >  x1) << "(0)";
  cout << " x1 >  x2: " << (x1 >  x2) << "(0)";
  cout << " x1 >  y1: " << (x1 >  y1) << "(0)";
  cout << " x1 >  y2: " << (x1 >  y2) << "(0)" << endl;
  cout << "x1 >= x1: " << (x1 >= x1) << "(1)";
  cout << " x1 >= x2: " << (x1 >= x2) << "(0)";
  cout << " x1 >= y1: " << (x1 >= y1) << "(1)";
  cout << " x1 >= y2: " << (x1 >= y2) << "(0)" << endl;
}

void
test3()
{
   cout << "nx = " << X::nx << "(0) (outer scope on entry)" << endl;
  {
  Ref x1 = new X;
  Ref x2 = new X;
  X *x2p = x2.pointer();
  cout << "nx = " << X::nx << "(2) (inner scope after alloc)" << endl;
#if REF_MANAGE
  x2->unmanage();
#endif

  x2 = x1.pointer();
  if (x1 != x1) abort();
  if (x2 != x1) abort();
#if REF_MANAGE
  // x2 was unmanaged, so delete it manually
  delete x2p;
#endif
  cout << "nx = " << X::nx << "(1) (inner scope after assign)" << endl;
  

  int i;
  for (i=1000000; i; i--) {
      x1->reference();
    }
  for (i=1000000; i; i--) {
      x1->dereference();
    }
  for (i=1000000; i; i--) {
      Ref y = x1;
    }

  cout << "nx = " << X::nx << "(1) (inner scope)" << endl;
  }

   cout << "nx = " << X::nx << "(0) (outer scope on exit)" << endl;
}

#if HAVE_PTHREAD==1 && REF_USE_LOCKS==1
static Ref sx1, sx2;
void *
test4_run(void *)
{
  for (int i=0; i<20000; i++) {
      Ref x1 = sx1;
      Ref x2 = sx2;
      x1 = x2;
      x1 = x2;
      x1 = x1;
      x1 = 0;
    }
  return 0;
}
void
test4()
{
  cout << "test4: running pthread tests" << endl;
  sx1 = new X;
  sx2 = new X;
  sx1->use_locks(true);
  sx2->use_locks(true);
  for (int iter=0; iter<10; iter++) {
      const int nthread = 2;
      pthread_t id[4];
      for (int i=0; i
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma implementation "reftmpl.h"
#pragma implementation "reftestx.h"
#endif

#include 

using sc::X;
using sc::Y;
using sc::Ref;

#ifdef __GNUG__
typedef Ref forced_implementation_of_RefX;
#endif

int X::nx = 0;

X::X(): x(0) { nx++; }
X::~X() { nx--; }

Y::Y(): y(1) {}
Y::~Y() {}
mpqc-2.3.1/src/lib/util/ref/reftestx.h0000644001335200001440000000235207452522327017147 0ustar  cljanssusers//
// reftestx.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma interface
#endif

#include 

namespace sc {

class X: public RefCount {
  private:
    int x;
  public:
    static int nx;
    X();
    ~X();
};

class Y: public X {
  private:
    int y;
  public:
    Y();
    ~Y();
};

}

mpqc-2.3.1/src/lib/util/render/0000755001335200001440000000000010410320742015614 5ustar  cljanssusersmpqc-2.3.1/src/lib/util/render/Makefile0000644001335200001440000000417507452705524017304 0ustar  cljanssusers#
# Makefile
#
# Copyright (C) 1996 Limit Point Systems, Inc.
#
# Author: Curtis Janssen 
# Maintainer: LPS
#
# This file is part of the SC Toolkit.
#
# The SC Toolkit is free software; you can redistribute it and/or modify
# it under the terms of the GNU Library General Public License as published by
# the Free Software Foundation; either version 2, or (at your option)
# any later version.
#
# The SC Toolkit is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
# GNU Library General Public License for more details.
#
# You should have received a copy of the GNU Library General Public License
# along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
# the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
#
# The U.S. Government is granted a limited license as per AL 91-7.
#

TOPDIR=../../../..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif

include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile

CXXSRC = render.cc oogl.cc object.cc polygons.cc polysphere.cc \
         transform.cc appearance.cc material.cc sphere.cc algebra3.cc \
         color.cc polylines.cc tempinst.cc animate.cc

LIBOBJ = $(CXXSRC:%.cc=%.$(OBJSUF))

INC = render.h oogl.h object.h sphere.h color.h \
      algebra3.h parameter.h find.h stack.h polygons.h polysphere.h \
      polylines.h animate.h

DEPENDINCLUDE = $(INC)

BIN_OR_LIB = LIB
TARGET_TO_MAKE = libSCrender

TESTSRC = rentest.cc
TESTOBJ = $(TESTSRC:%.cc=%.$(OBJSUF))
TESTFILES = 

TESTPROGS = rentest

DISTFILES = $(CXXSRC) $(INC) Makefile $(TESTSRC) $(TESTFILES)

default:: $(DEPENDINCLUDE)

interface:: $(DEPENDINCLUDE)

LD = $(CXX)
rentest: $(TESTOBJ) \
	 $(shell $(LISTLIBS) $(INCLUDE) $(SRCDIR)/LIBS.h)
	$(LTLINK) $(LD) $(LDFLAGS) -o rentest $^ $(SYSLIBS) $(LTLINKBINOPTS)

rentest.$(OBJSUF): rentest.cc
	$(LTCOMP) $(CXX) -DSRCDIR=\"$(SRCDIR)\" $(CPPFLAGS) $(CXXFLAGS) -c $<

include $(SRCDIR)/$(TOPDIR)/lib/GlobalRules

$(LIBOBJ:.$(OBJSUF)=.d): $(DEPENDINCLUDE)
ifneq ($(DODEPEND),no)
include $(LIBOBJ:.$(OBJSUF)=.d) $(TESTOBJ:%.$(OBJSUF)=%.d)
endif
mpqc-2.3.1/src/lib/util/render/LIBS.h0000644001335200001440000000021307416757024016535 0ustar  cljanssuserslibSCrender.LIBSUF
#include 
#include 
#include 
#include 
mpqc-2.3.1/src/lib/util/render/algebra3.cc0000644001335200001440000006016310161342726017622 0ustar  cljanssusers#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

// min-max macros
#define MIN(A,B) ((A) < (B) ? (A) : (B))
#define MAX(A,B) ((A) > (B) ? (A) : (B))

// error handling macro
#define V_ERROR(E) { ExEnv::errn() << E; exit(1); }

/****************************************************************
*								*
*		    vec2 Member functions			*
*								*
****************************************************************/

// CONSTRUCTORS

vec2::vec2() {}

vec2::vec2(const double x, const double y)
{ n[VX] = x; n[VY] = y; }

vec2::vec2(const double d)
{ n[VX] = n[VY] = d; }

vec2::vec2(const vec2& v)
{ n[VX] = v.n[VX]; n[VY] = v.n[VY]; }

vec2::vec2(const vec3& v) // it is up to caller to avoid divide-by-zero
{ n[VX] = v.n[VX]/v.n[VZ]; n[VY] = v.n[VY]/v.n[VZ]; };

vec2::vec2(const vec3& v, int dropAxis) {
    switch (dropAxis) {
	case VX: n[VX] = v.n[VY]; n[VY] = v.n[VZ]; break;
	case VY: n[VX] = v.n[VX]; n[VY] = v.n[VZ]; break;
	default: n[VX] = v.n[VX]; n[VY] = v.n[VY]; break;
    }
}


// ASSIGNMENT OPERATORS

vec2& vec2::operator = (const vec2& v)
{ n[VX] = v.n[VX]; n[VY] = v.n[VY]; return *this; }

vec2& vec2::operator += ( const vec2& v )
{ n[VX] += v.n[VX]; n[VY] += v.n[VY]; return *this; }

vec2& vec2::operator -= ( const vec2& v )
{ n[VX] -= v.n[VX]; n[VY] -= v.n[VY]; return *this; }

vec2& vec2::operator *= ( const double d )
{ n[VX] *= d; n[VY] *= d; return *this; }

vec2& vec2::operator /= ( const double d )
{ double d_inv = 1./d; n[VX] *= d_inv; n[VY] *= d_inv; return *this; }

double& vec2::operator [] ( int i) {
    if (i < VX || i > VY)
	V_ERROR("vec2 [] operator: illegal access; index = " << i << '\n')
    return n[i];
}

const double& vec2::operator [] ( int i) const {
    if (i < VX || i > VY)
	V_ERROR("vec2 [] operator: illegal access; index = " << i << '\n')
    return n[i];
}


// SPECIAL FUNCTIONS

double vec2::length()
{ return sqrt(length2()); }

double vec2::length2()
{ return n[VX]*n[VX] + n[VY]*n[VY]; }

vec2& vec2::normalize() // it is up to caller to avoid divide-by-zero
{ *this /= length(); return *this; }

vec2& vec2::apply(V_FCT_PTR fct)
{ n[VX] = (*fct)(n[VX]); n[VY] = (*fct)(n[VY]); return *this; }


// FRIENDS

namespace sc {

vec2 operator - (const vec2& a)
{ return vec2(-a.n[VX],-a.n[VY]); }

vec2 operator + (const vec2& a, const vec2& b)
{ return vec2(a.n[VX]+ b.n[VX], a.n[VY] + b.n[VY]); }

vec2 operator - (const vec2& a, const vec2& b)
{ return vec2(a.n[VX]-b.n[VX], a.n[VY]-b.n[VY]); }

vec2 operator * (const vec2& a, const double d)
{ return vec2(d*a.n[VX], d*a.n[VY]); }

vec2 operator * (const double d, const vec2& a)
{ return a*d; }

vec2 operator * (const mat3& a, const vec2& v) {
    vec3 av;

    av.n[VX] = a.v[0].n[VX]*v.n[VX] + a.v[0].n[VY]*v.n[VY] + a.v[0].n[VZ];
    av.n[VY] = a.v[1].n[VX]*v.n[VX] + a.v[1].n[VY]*v.n[VY] + a.v[1].n[VZ];
    av.n[VZ] = a.v[2].n[VX]*v.n[VX] + a.v[2].n[VY]*v.n[VY] + a.v[2].n[VZ];
    return av;
}

vec2 operator * (const vec2& v, const mat3& a)
{ return a.transpose() * v; }

double operator * (const vec2& a, const vec2& b)
{ return (a.n[VX]*b.n[VX] + a.n[VY]*b.n[VY]); }

vec2 operator / (const vec2& a, const double d)
{ double d_inv = 1./d; return vec2(a.n[VX]*d_inv, a.n[VY]*d_inv); }

vec3 operator ^ (const vec2& a, const vec2& b)
{ return vec3(0.0, 0.0, a.n[VX] * b.n[VY] - b.n[VX] * a.n[VY]); }

int operator == (const vec2& a, const vec2& b)
{ return (a.n[VX] == b.n[VX]) && (a.n[VY] == b.n[VY]); }

int operator != (const vec2& a, const vec2& b)
{ return !(a == b); }

ostream& operator << (ostream& s, vec2& v)
{ return s << "| " << v.n[VX] << ' ' << v.n[VY] << " |"; }

istream& operator >> (istream& s, vec2& v) {
    vec2	v_tmp;
    char	c = ' ';

    while (isspace(c))
	s >> c;
    // The vectors can be formatted either as x y or | x y |
    if (c == '|') {
	s >> v_tmp[VX] >> v_tmp[VY];
	while (s >> c && isspace(c)) ;
	//if (c != '|')
	//    s.set(_bad);
	}
    else {
	s.putback(c);
	s >> v_tmp[VX] >> v_tmp[VY];
	}
    if (s)
	v = v_tmp;
    return s;
}

void swap(vec2& a, vec2& b)
{ vec2 tmp(a); a = b; b = tmp; }

vec2 min(const vec2& a, const vec2& b)
{ return vec2(MIN(a.n[VX], b.n[VX]), MIN(a.n[VY], b.n[VY])); }

vec2 max(const vec2& a, const vec2& b)
{ return vec2(MAX(a.n[VX], b.n[VX]), MAX(a.n[VY], b.n[VY])); }

vec2 prod(const vec2& a, const vec2& b)
{ return vec2(a.n[VX] * b.n[VX], a.n[VY] * b.n[VY]); }

}

/****************************************************************
*								*
*		    vec3 Member functions			*
*								*
****************************************************************/

// CONSTRUCTORS

vec3::vec3() {}

vec3::vec3(const double x, const double y, const double z)
{ n[VX] = x; n[VY] = y; n[VZ] = z; }

vec3::vec3(const double d)
{ n[VX] = n[VY] = n[VZ] = d; }

vec3::vec3(const vec3& v)
{ n[VX] = v.n[VX]; n[VY] = v.n[VY]; n[VZ] = v.n[VZ]; }

vec3::vec3(const vec2& v)
{ n[VX] = v.n[VX]; n[VY] = v.n[VY]; n[VZ] = 1.0; }

vec3::vec3(const vec2& v, double d)
{ n[VX] = v.n[VX]; n[VY] = v.n[VY]; n[VZ] = d; }

vec3::vec3(const vec4& v) // it is up to caller to avoid divide-by-zero
{ n[VX] = v.n[VX] / v.n[VW]; n[VY] = v.n[VY] / v.n[VW];
  n[VZ] = v.n[VZ] / v.n[VW]; }

vec3::vec3(const vec4& v, int dropAxis) {
    switch (dropAxis) {
	case VX: n[VX] = v.n[VY]; n[VY] = v.n[VZ]; n[VZ] = v.n[VW]; break;
	case VY: n[VX] = v.n[VX]; n[VY] = v.n[VZ]; n[VZ] = v.n[VW]; break;
	case VZ: n[VX] = v.n[VX]; n[VY] = v.n[VY]; n[VZ] = v.n[VW]; break;
	default: n[VX] = v.n[VX]; n[VY] = v.n[VY]; n[VZ] = v.n[VZ]; break;
    }
}


// ASSIGNMENT OPERATORS

vec3& vec3::operator = (const vec3& v)
{ n[VX] = v.n[VX]; n[VY] = v.n[VY]; n[VZ] = v.n[VZ]; return *this; }

vec3& vec3::operator += ( const vec3& v )
{ n[VX] += v.n[VX]; n[VY] += v.n[VY]; n[VZ] += v.n[VZ]; return *this; }

vec3& vec3::operator -= ( const vec3& v )
{ n[VX] -= v.n[VX]; n[VY] -= v.n[VY]; n[VZ] -= v.n[VZ]; return *this; }

vec3& vec3::operator *= ( const double d )
{ n[VX] *= d; n[VY] *= d; n[VZ] *= d; return *this; }

vec3& vec3::operator /= ( const double d )
{ double d_inv = 1./d; n[VX] *= d_inv; n[VY] *= d_inv; n[VZ] *= d_inv;
  return *this; }

double& vec3::operator [] ( int i) {
    if (i < VX || i > VZ)
	V_ERROR("vec3 [] operator: illegal access; index = " << i << '\n')
    return n[i];
}

const double& vec3::operator [] ( int i) const {
    if (i < VX || i > VZ)
	V_ERROR("vec3 [] operator: illegal access; index = " << i << '\n')
    return n[i];
}


// SPECIAL FUNCTIONS

double vec3::length()
{  return sqrt(length2()); }

double vec3::length2()
{  return n[VX]*n[VX] + n[VY]*n[VY] + n[VZ]*n[VZ]; }

vec3& vec3::normalize() // it is up to caller to avoid divide-by-zero
{ *this /= length(); return *this; }

vec3& vec3::apply(V_FCT_PTR fct)
{ n[VX] = (*fct)(n[VX]); n[VY] = (*fct)(n[VY]); n[VZ] = (*fct)(n[VZ]);
return *this; }


// FRIENDS

namespace sc {

vec3 operator - (const vec3& a)
{  return vec3(-a.n[VX],-a.n[VY],-a.n[VZ]); }

vec3 operator + (const vec3& a, const vec3& b)
{ return vec3(a.n[VX]+ b.n[VX], a.n[VY] + b.n[VY], a.n[VZ] + b.n[VZ]); }

vec3 operator - (const vec3& a, const vec3& b)
{ return vec3(a.n[VX]-b.n[VX], a.n[VY]-b.n[VY], a.n[VZ]-b.n[VZ]); }

vec3 operator * (const vec3& a, const double d)
{ return vec3(d*a.n[VX], d*a.n[VY], d*a.n[VZ]); }

vec3 operator * (const double d, const vec3& a)
{ return a*d; }

vec3 operator * (const mat4& a, const vec3& v)
{ return a * vec4(v); }

vec3 operator * (const vec3& v, const mat4& a)
{ return a.transpose() * v; }

double operator * (const vec3& a, const vec3& b)
{ return (a.n[VX]*b.n[VX] + a.n[VY]*b.n[VY] + a.n[VZ]*b.n[VZ]); }

vec3 operator / (const vec3& a, const double d)
{ double d_inv = 1./d; return vec3(a.n[VX]*d_inv, a.n[VY]*d_inv,
  a.n[VZ]*d_inv); }

vec3 operator ^ (const vec3& a, const vec3& b) {
    return vec3(a.n[VY]*b.n[VZ] - a.n[VZ]*b.n[VY],
		a.n[VZ]*b.n[VX] - a.n[VX]*b.n[VZ],
		a.n[VX]*b.n[VY] - a.n[VY]*b.n[VX]);
}

int operator == (const vec3& a, const vec3& b)
{ return (a.n[VX] == b.n[VX]) && (a.n[VY] == b.n[VY]) && (a.n[VZ] == b.n[VZ]);
}

int operator != (const vec3& a, const vec3& b)
{ return !(a == b); }

ostream& operator << (ostream& s, vec3& v)
{ return s << "| " << v.n[VX] << ' ' << v.n[VY] << ' ' << v.n[VZ] << " |"; }

istream& operator >> (istream& s, vec3& v) {
    vec3	v_tmp;
    char	c = ' ';

    while (isspace(c))
	s >> c;
    // The vectors can be formatted either as x y z or | x y z |
    if (c == '|') {
	s >> v_tmp[VX] >> v_tmp[VY] >> v_tmp[VZ];
	while (s >> c && isspace(c)) ;
	//if (c != '|')
	//    s.set(_bad);
	}
    else {
	s.putback(c);
	s >> v_tmp[VX] >> v_tmp[VY] >> v_tmp[VZ];
	}
    if (s)
	v = v_tmp;
    return s;
}

void swap(vec3& a, vec3& b)
{ vec3 tmp(a); a = b; b = tmp; }

vec3 min(const vec3& a, const vec3& b)
{ return vec3(MIN(a.n[VX], b.n[VX]), MIN(a.n[VY], b.n[VY]), MIN(a.n[VZ],
  b.n[VZ])); }

vec3 max(const vec3& a, const vec3& b)
{ return vec3(MAX(a.n[VX], b.n[VX]), MAX(a.n[VY], b.n[VY]), MAX(a.n[VZ],
  b.n[VZ])); }

vec3 prod(const vec3& a, const vec3& b)
{ return vec3(a.n[VX] * b.n[VX], a.n[VY] * b.n[VY], a.n[VZ] * b.n[VZ]); }

}

/****************************************************************
*								*
*		    vec4 Member functions			*
*								*
****************************************************************/

// CONSTRUCTORS

vec4::vec4() {}

vec4::vec4(const double x, const double y, const double z, const double w)
{ n[VX] = x; n[VY] = y; n[VZ] = z; n[VW] = w; }

vec4::vec4(const double d)
{  n[VX] = n[VY] = n[VZ] = n[VW] = d; }

vec4::vec4(const vec4& v)
{ n[VX] = v.n[VX]; n[VY] = v.n[VY]; n[VZ] = v.n[VZ]; n[VW] = v.n[VW]; }

vec4::vec4(const vec3& v)
{ n[VX] = v.n[VX]; n[VY] = v.n[VY]; n[VZ] = v.n[VZ]; n[VW] = 1.0; }

vec4::vec4(const vec3& v, const double d)
{ n[VX] = v.n[VX]; n[VY] = v.n[VY]; n[VZ] = v.n[VZ];  n[VW] = d; }


// ASSIGNMENT OPERATORS

vec4& vec4::operator = (const vec4& v)
{ n[VX] = v.n[VX]; n[VY] = v.n[VY]; n[VZ] = v.n[VZ]; n[VW] = v.n[VW];
return *this; }

vec4& vec4::operator += ( const vec4& v )
{ n[VX] += v.n[VX]; n[VY] += v.n[VY]; n[VZ] += v.n[VZ]; n[VW] += v.n[VW];
return *this; }

vec4& vec4::operator -= ( const vec4& v )
{ n[VX] -= v.n[VX]; n[VY] -= v.n[VY]; n[VZ] -= v.n[VZ]; n[VW] -= v.n[VW];
return *this; }

vec4& vec4::operator *= ( const double d )
{ n[VX] *= d; n[VY] *= d; n[VZ] *= d; n[VW] *= d; return *this; }

vec4& vec4::operator /= ( const double d )
{ double d_inv = 1./d; n[VX] *= d_inv; n[VY] *= d_inv; n[VZ] *= d_inv;
  n[VW] *= d_inv; return *this; }

double& vec4::operator [] ( int i) {
    if (i < VX || i > VW)
	V_ERROR("vec4 [] operator: illegal access; index = " << i << '\n')
    return n[i];
}

const double& vec4::operator [] ( int i) const {
    if (i < VX || i > VW)
	V_ERROR("vec4 [] operator: illegal access; index = " << i << '\n')
    return n[i];
}


// SPECIAL FUNCTIONS

double vec4::length()
{ return sqrt(length2()); }

double vec4::length2()
{ return n[VX]*n[VX] + n[VY]*n[VY] + n[VZ]*n[VZ] + n[VW]*n[VW]; }

vec4& vec4::normalize() // it is up to caller to avoid divide-by-zero
{ *this /= length(); return *this; }

vec4& vec4::apply(V_FCT_PTR fct)
{ n[VX] = (*fct)(n[VX]); n[VY] = (*fct)(n[VY]); n[VZ] = (*fct)(n[VZ]);
n[VW] = (*fct)(n[VW]); return *this; }


// FRIENDS

namespace sc {

vec4 operator - (const vec4& a)
{ return vec4(-a.n[VX],-a.n[VY],-a.n[VZ],-a.n[VW]); }

vec4 operator + (const vec4& a, const vec4& b)
{ return vec4(a.n[VX] + b.n[VX], a.n[VY] + b.n[VY], a.n[VZ] + b.n[VZ],
  a.n[VW] + b.n[VW]); }

vec4 operator - (const vec4& a, const vec4& b)
{  return vec4(a.n[VX] - b.n[VX], a.n[VY] - b.n[VY], a.n[VZ] - b.n[VZ],
   a.n[VW] - b.n[VW]); }

vec4 operator * (const vec4& a, const double d)
{ return vec4(d*a.n[VX], d*a.n[VY], d*a.n[VZ], d*a.n[VW] ); }

vec4 operator * (const double d, const vec4& a)
{ return a*d; }

vec4 operator * (const mat4& a, const vec4& v) {
    #define ROWCOL(i) a.v[i].n[0]*v.n[VX] + a.v[i].n[1]*v.n[VY] \
    + a.v[i].n[2]*v.n[VZ] + a.v[i].n[3]*v.n[VW]
    return vec4(ROWCOL(0), ROWCOL(1), ROWCOL(2), ROWCOL(3));
    #undef ROWCOL
}

vec4 operator * (const vec4& v, const mat4& a)
{ return a.transpose() * v; }

double operator * (const vec4& a, const vec4& b)
{ return (a.n[VX]*b.n[VX] + a.n[VY]*b.n[VY] + a.n[VZ]*b.n[VZ] +
  a.n[VW]*b.n[VW]); }

vec4 operator / (const vec4& a, const double d)
{ double d_inv = 1./d; return vec4(a.n[VX]*d_inv, a.n[VY]*d_inv, a.n[VZ]*d_inv,
  a.n[VW]*d_inv); }

int operator == (const vec4& a, const vec4& b)
{ return (a.n[VX] == b.n[VX]) && (a.n[VY] == b.n[VY]) && (a.n[VZ] == b.n[VZ])
  && (a.n[VW] == b.n[VW]); }

int operator != (const vec4& a, const vec4& b)
{ return !(a == b); }

ostream& operator << (ostream& s, vec4& v)
{ return s << "| " << v.n[VX] << ' ' << v.n[VY] << ' ' << v.n[VZ] << ' '
  << v.n[VW] << " |"; }

istream& operator >> (istream& s, vec4& v) {
    vec4	v_tmp;
    char	c = ' ';

    while (isspace(c))
	s >> c;
    // The vectors can be formatted either as x y z w or | x y z w |
    if (c == '|') {
	s >> v_tmp[VX] >> v_tmp[VY] >> v_tmp[VZ] >> v_tmp[VW];
	while (s >> c && isspace(c)) ;
	//if (c != '|')
	//    s.set(_bad);
	}
    else {
	s.putback(c);
	s >> v_tmp[VX] >> v_tmp[VY] >> v_tmp[VZ] >> v_tmp[VW];
	}
    if (s)
	v = v_tmp;
    return s;
}

void swap(vec4& a, vec4& b)
{ vec4 tmp(a); a = b; b = tmp; }

vec4 min(const vec4& a, const vec4& b)
{ return vec4(MIN(a.n[VX], b.n[VX]), MIN(a.n[VY], b.n[VY]), MIN(a.n[VZ],
  b.n[VZ]), MIN(a.n[VW], b.n[VW])); }

vec4 max(const vec4& a, const vec4& b)
{ return vec4(MAX(a.n[VX], b.n[VX]), MAX(a.n[VY], b.n[VY]), MAX(a.n[VZ],
  b.n[VZ]), MAX(a.n[VW], b.n[VW])); }

vec4 prod(const vec4& a, const vec4& b)
{ return vec4(a.n[VX] * b.n[VX], a.n[VY] * b.n[VY], a.n[VZ] * b.n[VZ],
  a.n[VW] * b.n[VW]); }

}

/****************************************************************
*								*
*		    mat3 member functions			*
*								*
****************************************************************/

// CONSTRUCTORS

mat3::mat3() {}

mat3::mat3(const vec3& v0, const vec3& v1, const vec3& v2)
{ v[0] = v0; v[1] = v1; v[2] = v2; }

mat3::mat3(const double d)
{ v[0] = v[1] = v[2] = vec3(d); }

mat3::mat3(const mat3& m)
{ v[0] = m.v[0]; v[1] = m.v[1]; v[2] = m.v[2]; }


// ASSIGNMENT OPERATORS

mat3& mat3::operator = ( const mat3& m )
{ v[0] = m.v[0]; v[1] = m.v[1]; v[2] = m.v[2]; return *this; }

mat3& mat3::operator += ( const mat3& m )
{ v[0] += m.v[0]; v[1] += m.v[1]; v[2] += m.v[2]; return *this; }

mat3& mat3::operator -= ( const mat3& m )
{ v[0] -= m.v[0]; v[1] -= m.v[1]; v[2] -= m.v[2]; return *this; }

mat3& mat3::operator *= ( const double d )
{ v[0] *= d; v[1] *= d; v[2] *= d; return *this; }

mat3& mat3::operator /= ( const double d )
{ v[0] /= d; v[1] /= d; v[2] /= d; return *this; }

vec3& mat3::operator [] ( int i) {
    if (i < VX || i > VZ)
	V_ERROR("mat3 [] operator: illegal access; index = " << i << '\n')
    return v[i];
}

const vec3& mat3::operator [] ( int i) const {
    if (i < VX || i > VZ)
	V_ERROR("mat3 [] operator: illegal access; index = " << i << '\n')
    return v[i];
}


// SPECIAL FUNCTIONS

mat3 mat3::transpose() const {
    return mat3(vec3(v[0][0], v[1][0], v[2][0]),
		vec3(v[0][1], v[1][1], v[2][1]),
		vec3(v[0][2], v[1][2], v[2][2]));
}

mat3 mat3::inverse()	    // Gauss-Jordan elimination with partial pivoting
    {
    mat3 a(*this),	    // As a evolves from original mat into identity
	 b(identity2D());   // b evolves from identity into inverse(a)
    int	 i, j, i1;

    // Loop over cols of a from left to right, eliminating above and below diag
    for (j=0; j<3; j++) {   // Find largest pivot in column j among rows j..2
    i1 = j;		    // Row with largest pivot candidate
    for (i=j+1; i<3; i++)
	if (fabs(a.v[i].n[j]) > fabs(a.v[i1].n[j]))
	    i1 = i;

    // Swap rows i1 and j in a and b to put pivot on diagonal
    swap(a.v[i1], a.v[j]);
    swap(b.v[i1], b.v[j]);

    // Scale row j to have a unit diagonal
    if (a.v[j].n[j]==0.)
	V_ERROR("mat3::inverse: singular matrix; can't invert\n")
    b.v[j] /= a.v[j].n[j];
    a.v[j] /= a.v[j].n[j];

    // Eliminate off-diagonal elems in col j of a, doing identical ops to b
    for (i=0; i<3; i++)
	if (i!=j) {
	b.v[i] -= a.v[i].n[j]*b.v[j];
	a.v[i] -= a.v[i].n[j]*a.v[j];
	}
    }
    return b;
}

mat3& mat3::apply(V_FCT_PTR fct) {
    v[VX].apply(fct);
    v[VY].apply(fct);
    v[VZ].apply(fct);
    return *this;
}


// FRIENDS

namespace sc {

mat3 operator - (const mat3& a)
{ return mat3(-a.v[0], -a.v[1], -a.v[2]); }

mat3 operator + (const mat3& a, const mat3& b)
{ return mat3(a.v[0] + b.v[0], a.v[1] + b.v[1], a.v[2] + b.v[2]); }

mat3 operator - (const mat3& a, const mat3& b)
{ return mat3(a.v[0] - b.v[0], a.v[1] - b.v[1], a.v[2] - b.v[2]); }

mat3 operator * (const mat3& a, const mat3& b) {
    #define ROWCOL(i, j) \
    a.v[i].n[0]*b.v[0][j] + a.v[i].n[1]*b.v[1][j] + a.v[i].n[2]*b.v[2][j]
    return mat3(vec3(ROWCOL(0,0), ROWCOL(0,1), ROWCOL(0,2)),
		vec3(ROWCOL(1,0), ROWCOL(1,1), ROWCOL(1,2)),
		vec3(ROWCOL(2,0), ROWCOL(2,1), ROWCOL(2,2)));
    #undef ROWCOL
}

mat3 operator * (const mat3& a, const double d)
{ return mat3(a.v[0] * d, a.v[1] * d, a.v[2] * d); }

mat3 operator * (const double d, const mat3& a)
{ return a*d; }

mat3 operator / (const mat3& a, const double d)
{ return mat3(a.v[0] / d, a.v[1] / d, a.v[2] / d); }

int operator == (const mat3& a, const mat3& b)
{ return (a.v[0] == b.v[0]) && (a.v[1] == b.v[1]) && (a.v[2] == b.v[2]); }

int operator != (const mat3& a, const mat3& b)
{ return !(a == b); }

ostream& operator << (ostream& s, mat3& m)
{ return s << m.v[VX] << '\n' << m.v[VY] << '\n' << m.v[VZ]; }

istream& operator >> (istream& s, mat3& m) {
    mat3    m_tmp;

    s >> m_tmp[VX] >> m_tmp[VY] >> m_tmp[VZ];
    if (s)
	m = m_tmp;
    return s;
}

void swap(mat3& a, mat3& b)
{ mat3 tmp(a); a = b; b = tmp; }

}

/****************************************************************
*								*
*		    mat4 member functions			*
*								*
****************************************************************/

// CONSTRUCTORS

mat4::mat4() {}

mat4::mat4(const vec4& v0, const vec4& v1, const vec4& v2, const vec4& v3)
{ v[0] = v0; v[1] = v1; v[2] = v2; v[3] = v3; }

mat4::mat4(const double d)
{ v[0] = v[1] = v[2] = v[3] = vec4(d); }

mat4::mat4(const mat4& m)
{ v[0] = m.v[0]; v[1] = m.v[1]; v[2] = m.v[2]; v[3] = m.v[3]; }


// ASSIGNMENT OPERATORS

mat4& mat4::operator = ( const mat4& m )
{ v[0] = m.v[0]; v[1] = m.v[1]; v[2] = m.v[2]; v[3] = m.v[3];
return *this; }

mat4& mat4::operator += ( const mat4& m )
{ v[0] += m.v[0]; v[1] += m.v[1]; v[2] += m.v[2]; v[3] += m.v[3];
return *this; }

mat4& mat4::operator -= ( const mat4& m )
{ v[0] -= m.v[0]; v[1] -= m.v[1]; v[2] -= m.v[2]; v[3] -= m.v[3];
return *this; }

mat4& mat4::operator *= ( const double d )
{ v[0] *= d; v[1] *= d; v[2] *= d; v[3] *= d; return *this; }

mat4& mat4::operator /= ( const double d )
{ v[0] /= d; v[1] /= d; v[2] /= d; v[3] /= d; return *this; }

vec4& mat4::operator [] ( int i) {
    if (i < VX || i > VW)
	V_ERROR("mat4 [] operator: illegal access; index = " << i << '\n')
    return v[i];
}

const vec4& mat4::operator [] ( int i) const {
    if (i < VX || i > VW)
	V_ERROR("mat4 [] operator: illegal access; index = " << i << '\n')
    return v[i];
}

// SPECIAL FUNCTIONS;

mat4 mat4::transpose() const {
    return mat4(vec4(v[0][0], v[1][0], v[2][0], v[3][0]),
		vec4(v[0][1], v[1][1], v[2][1], v[3][1]),
		vec4(v[0][2], v[1][2], v[2][2], v[3][2]),
		vec4(v[0][3], v[1][3], v[2][3], v[3][3]));
}

mat4 mat4::inverse()	    // Gauss-Jordan elimination with partial pivoting
{
    mat4 a(*this),	    // As a evolves from original mat into identity
	 b(identity3D());   // b evolves from identity into inverse(a)
    int i, j, i1;

    // Loop over cols of a from left to right, eliminating above and below diag
    for (j=0; j<4; j++) {   // Find largest pivot in column j among rows j..3
    i1 = j;		    // Row with largest pivot candidate
    for (i=j+1; i<4; i++)
	if (fabs(a.v[i].n[j]) > fabs(a.v[i1].n[j]))
	i1 = i;

    // Swap rows i1 and j in a and b to put pivot on diagonal
    swap(a.v[i1], a.v[j]);
    swap(b.v[i1], b.v[j]);

    // Scale row j to have a unit diagonal
    if (a.v[j].n[j]==0.)
	V_ERROR("mat4::inverse: singular matrix; can't invert\n");
    b.v[j] /= a.v[j].n[j];
    a.v[j] /= a.v[j].n[j];

    // Eliminate off-diagonal elems in col j of a, doing identical ops to b
    for (i=0; i<4; i++)
	if (i!=j) {
	b.v[i] -= a.v[i].n[j]*b.v[j];
	a.v[i] -= a.v[i].n[j]*a.v[j];
	}
    }
    return b;
}

mat4& mat4::apply(V_FCT_PTR fct)
{ v[VX].apply(fct); v[VY].apply(fct); v[VZ].apply(fct); v[VW].apply(fct);
return *this; }


// FRIENDS

namespace sc {

mat4 operator - (const mat4& a)
{ return mat4(-a.v[0], -a.v[1], -a.v[2], -a.v[3]); }

mat4 operator + (const mat4& a, const mat4& b)
{ return mat4(a.v[0] + b.v[0], a.v[1] + b.v[1], a.v[2] + b.v[2],
  a.v[3] + b.v[3]);
}

mat4 operator - (const mat4& a, const mat4& b)
{ return mat4(a.v[0] - b.v[0], a.v[1] - b.v[1], a.v[2] - b.v[2], a.v[3] - b.v[3]); }

mat4 operator * (const mat4& a, const mat4& b) {
    #define ROWCOL(i, j) a.v[i].n[0]*b.v[0][j] + a.v[i].n[1]*b.v[1][j] + \
    a.v[i].n[2]*b.v[2][j] + a.v[i].n[3]*b.v[3][j]
    return mat4(
    vec4(ROWCOL(0,0), ROWCOL(0,1), ROWCOL(0,2), ROWCOL(0,3)),
    vec4(ROWCOL(1,0), ROWCOL(1,1), ROWCOL(1,2), ROWCOL(1,3)),
    vec4(ROWCOL(2,0), ROWCOL(2,1), ROWCOL(2,2), ROWCOL(2,3)),
    vec4(ROWCOL(3,0), ROWCOL(3,1), ROWCOL(3,2), ROWCOL(3,3))
    );
}

mat4 operator * (const mat4& a, const double d)
{ return mat4(a.v[0] * d, a.v[1] * d, a.v[2] * d, a.v[3] * d); }

mat4 operator * (const double d, const mat4& a)
{ return a*d; }

mat4 operator / (const mat4& a, const double d)
{ return mat4(a.v[0] / d, a.v[1] / d, a.v[2] / d, a.v[3] / d); }

int operator == (const mat4& a, const mat4& b)
{ return ((a.v[0] == b.v[0]) && (a.v[1] == b.v[1]) && (a.v[2] == b.v[2]) &&
  (a.v[3] == b.v[3])); }

int operator != (const mat4& a, const mat4& b)
{ return !(a == b); }

ostream& operator << (ostream& s, mat4& m)
{ return s << m.v[VX] << '\n' << m.v[VY] << '\n' << m.v[VZ] << '\n' << m.v[VW]; }

istream& operator >> (istream& s, mat4& m)
{
    mat4    m_tmp;

    s >> m_tmp[VX] >> m_tmp[VY] >> m_tmp[VZ] >> m_tmp[VW];
    if (s)
	m = m_tmp;
    return s;
}

void swap(mat4& a, mat4& b)
{ mat4 tmp(a); a = b; b = tmp; }

}


/****************************************************************
*								*
*	       2D functions and 3D functions			*
*								*
****************************************************************/

namespace sc {

mat3 identity2D()
{   return mat3(vec3(1.0, 0.0, 0.0),
		vec3(0.0, 1.0, 0.0),
		vec3(0.0, 0.0, 1.0)); }

mat3 translation2D(const vec2& v)
{   return mat3(vec3(1.0, 0.0, v[VX]),
		vec3(0.0, 1.0, v[VY]),
		vec3(0.0, 0.0, 1.0)); }

mat3 rotation2D(const vec2& Center, const double angleDeg) {
    double  angleRad = angleDeg * M_PI / 180.0,
	    c = cos(angleRad),
	    s = sin(angleRad);

    return mat3(vec3(c, -s, Center[VX] * (1.0-c) + Center[VY] * s),
		vec3(s, c, Center[VY] * (1.0-c) - Center[VX] * s),
		vec3(0.0, 0.0, 1.0));
}

mat3 scaling2D(const vec2& scaleVector)
{   return mat3(vec3(scaleVector[VX], 0.0, 0.0),
		vec3(0.0, scaleVector[VY], 0.0),
		vec3(0.0, 0.0, 1.0)); }

mat4 identity3D()
{   return mat4(vec4(1.0, 0.0, 0.0, 0.0),
		vec4(0.0, 1.0, 0.0, 0.0),
		vec4(0.0, 0.0, 1.0, 0.0),
		vec4(0.0, 0.0, 0.0, 1.0)); }

mat4 translation3D(const vec3& v)
{   return mat4(vec4(1.0, 0.0, 0.0, v[VX]),
		vec4(0.0, 1.0, 0.0, v[VY]),
		vec4(0.0, 0.0, 1.0, v[VZ]),
		vec4(0.0, 0.0, 0.0, 1.0)); }

mat4 rotation3D(const vec3& Axisarg, const double angleDeg) {
    double  angleRad = angleDeg * M_PI / 180.0,
	    c = cos(angleRad),
	    s = sin(angleRad),
	    t = 1.0 - c;

    vec3 Axis(Axisarg);
    Axis.normalize();
    return mat4(vec4(t * Axis[VX] * Axis[VX] + c,
		     t * Axis[VX] * Axis[VY] - s * Axis[VZ],
		     t * Axis[VX] * Axis[VZ] + s * Axis[VY],
		     0.0),
		vec4(t * Axis[VX] * Axis[VY] + s * Axis[VZ],
		     t * Axis[VY] * Axis[VY] + c,
		     t * Axis[VY] * Axis[VZ] - s * Axis[VX],
		     0.0),
		vec4(t * Axis[VX] * Axis[VZ] - s * Axis[VY],
		     t * Axis[VY] * Axis[VZ] + s * Axis[VX],
		     t * Axis[VZ] * Axis[VZ] + c,
		     0.0),
		vec4(0.0, 0.0, 0.0, 1.0));
}

mat4 scaling3D(const vec3& scaleVector)
{   return mat4(vec4(scaleVector[VX], 0.0, 0.0, 0.0),
		vec4(0.0, scaleVector[VY], 0.0, 0.0),
		vec4(0.0, 0.0, scaleVector[VZ], 0.0),
		vec4(0.0, 0.0, 0.0, 1.0)); }

mat4 perspective3D(const double d)
{   return mat4(vec4(1.0, 0.0, 0.0, 0.0),
		vec4(0.0, 1.0, 0.0, 0.0),
		vec4(0.0, 0.0, 1.0, 0.0),
		vec4(0.0, 0.0, 1.0/d, 0.0)); }

}
mpqc-2.3.1/src/lib/util/render/algebra3.h0000644001335200001440000003242507452522327017472 0ustar  cljanssusers/****************************************************************
*								*
* C++ Vector and Matrix Algebra routines			*
* Author: Jean-Francois DOUE					*
* Version 3.1 --- October 1993					*
*								*
****************************************************************/

#ifndef _util_misc_algebra_h
#define _util_misc_algebra_h

#include 
#include 

namespace sc {

// this line defines a new type: pointer to a function which returns a
// double and takes as argument a double
typedef double (*V_FCT_PTR)(double);

class vec2;
class vec3;
class vec4;
class mat3;
class mat4;

enum {VX, VY, VZ, VW};		    // axes
enum {PA, PB, PC, PD};		    // planes
enum {RED, GREEN, BLUE};	    // colors

/****************************************************************
*								*
*			    2D Vector				*
*								*
****************************************************************/

class vec2
{
protected:

 double n[2];

public:

// Constructors

vec2();
vec2(const double x, const double y);
vec2(const double d);
vec2(const vec2& v);			// copy constructor
vec2(const vec3& v);			// cast v3 to v2
vec2(const vec3& v, int dropAxis);	// cast v3 to v2

// Assignment operators

vec2& operator	= ( const vec2& v );	// assignment of a vec2
vec2& operator += ( const vec2& v );	// incrementation by a vec2
vec2& operator -= ( const vec2& v );	// decrementation by a vec2
vec2& operator *= ( const double d );	// multiplication by a constant
vec2& operator /= ( const double d );	// division by a constant
double& operator [] ( int i);		// indexing
const double& operator[](int i) const;  // indexing

// special functions

double length();			// length of a vec2
double length2();			// squared length of a vec2
vec2& normalize();			// normalize a vec2
vec2& apply(V_FCT_PTR fct);		// apply a func. to each component

// friends

friend vec2 operator - (const vec2& v);			    // -v1
friend vec2 operator + (const vec2& a, const vec2& b);	    // v1 + v2
friend vec2 operator - (const vec2& a, const vec2& b);	    // v1 - v2
friend vec2 operator * (const vec2& a, const double d);	    // v1 * 3.0
friend vec2 operator * (const double d, const vec2& a);	    // 3.0 * v1
friend vec2 operator * (const mat3& a, const vec2& v);	    // M . v
friend vec2 operator * (const vec2& v, mat3& a);	    // v . M
friend double operator * (const vec2& a, const vec2& b);    // dot product
friend vec2 operator / (const vec2& a, const double d);	    // v1 / 3.0
friend vec3 operator ^ (const vec2& a, const vec2& b);	    // cross product
friend int operator == (const vec2& a, const vec2& b);	    // v1 == v2 ?
friend int operator != (const vec2& a, const vec2& b);	    // v1 != v2 ?
friend std::ostream& operator << (std::ostream& s, vec2& v);// output to stream
friend std::istream& operator >> (std::istream& s, vec2& v);// input from strm.
friend void swap(vec2& a, vec2& b);			    // swap v1 & v2
friend vec2 min(const vec2& a, const vec2& b);		    // min(v1, v2)
friend vec2 max(const vec2& a, const vec2& b);		    // max(v1, v2)
friend vec2 prod(const vec2& a, const vec2& b);		    // term by term *

// necessary friend declarations

friend class vec3;
};

/****************************************************************
*								*
*			    3D Vector				*
*								*
****************************************************************/

class vec3
{
protected:

 double n[3];

public:

// Constructors

vec3();
vec3(const double x, const double y, const double z);
vec3(const double d);
vec3(const vec3& v);			    // copy constructor
vec3(const vec2& v);			    // cast v2 to v3
vec3(const vec2& v, double d);		    // cast v2 to v3
vec3(const vec4& v);			    // cast v4 to v3
vec3(const vec4& v, int dropAxis);	    // cast v4 to v3

// Assignment operators

vec3& operator	= ( const vec3& v );	    // assignment of a vec3
vec3& operator += ( const vec3& v );	    // incrementation by a vec3
vec3& operator -= ( const vec3& v );	    // decrementation by a vec3
vec3& operator *= ( const double d );	    // multiplication by a constant
vec3& operator /= ( const double d );	    // division by a constant
double& operator [] ( int i);		    // indexing
const double& operator[](int i) const;	    // indexing

// special functions

double length();			    // length of a vec3
double length2();			    // squared length of a vec3
vec3& normalize();			    // normalize a vec3
vec3& apply(V_FCT_PTR fct);		    // apply a func. to each component

// friends

friend vec3 operator - (const vec3& v);			    // -v1
friend vec3 operator + (const vec3& a, const vec3& b);	    // v1 + v2
friend vec3 operator - (const vec3& a, const vec3& b);	    // v1 - v2
friend vec3 operator * (const vec3& a, const double d);	    // v1 * 3.0
friend vec3 operator * (const double d, const vec3& a);	    // 3.0 * v1
friend vec3 operator * (const mat4& a, const vec3& v);	    // M . v
friend vec3 operator * (const vec3& v, const mat4& a);	    // v . M
friend double operator * (const vec3& a, const vec3& b);    // dot product
friend vec3 operator / (const vec3& a, const double d);	    // v1 / 3.0
friend vec3 operator ^ (const vec3& a, const vec3& b);	    // cross product
friend int operator == (const vec3& a, const vec3& b);	    // v1 == v2 ?
friend int operator != (const vec3& a, const vec3& b);	    // v1 != v2 ?
friend std::ostream& operator << (std::ostream& s, vec3& v);// output to stream
friend std::istream& operator >> (std::istream& s, vec3& v);// input from strm.
friend void swap(vec3& a, vec3& b);			    // swap v1 & v2
friend vec3 min(const vec3& a, const vec3& b);		    // min(v1, v2)
friend vec3 max(const vec3& a, const vec3& b);		    // max(v1, v2)
friend vec3 prod(const vec3& a, const vec3& b);		    // term by term *

// necessary friend declarations

friend class vec2;
friend class vec4;
friend class mat3;
friend vec2 operator * (const mat3& a, const vec2& v);	    // linear transform
friend mat3 operator * (const mat3& a, const mat3& b);		    // matrix 3 product
};

/****************************************************************
*								*
*			    4D Vector				*
*								*
****************************************************************/

class vec4
{
protected:

 double n[4];

public:

// Constructors

vec4();
vec4(const double x, const double y, const double z, const double w);
vec4(const double d);
vec4(const vec4& v);			    // copy constructor
vec4(const vec3& v);			    // cast vec3 to vec4
vec4(const vec3& v, const double d);	    // cast vec3 to vec4

// Assignment operators

vec4& operator	= ( const vec4& v );	    // assignment of a vec4
vec4& operator += ( const vec4& v );	    // incrementation by a vec4
vec4& operator -= ( const vec4& v );	    // decrementation by a vec4
vec4& operator *= ( const double d );	    // multiplication by a constant
vec4& operator /= ( const double d );	    // division by a constant
double& operator [] ( int i);		    // indexing
const double& operator [] ( int i) const;		    // indexing

// special functions

double length();			    // length of a vec4
double length2();			    // squared length of a vec4
vec4& normalize();			    // normalize a vec4
vec4& apply(V_FCT_PTR fct);		    // apply a func. to each component

// friends

friend vec4 operator - (const vec4& v);			    // -v1
friend vec4 operator + (const vec4& a, const vec4& b);	    // v1 + v2
friend vec4 operator - (const vec4& a, const vec4& b);	    // v1 - v2
friend vec4 operator * (const vec4& a, const double d);	    // v1 * 3.0
friend vec4 operator * (const double d, const vec4& a);	    // 3.0 * v1
friend vec4 operator * (const mat4& a, const vec4& v);	    // M . v
friend vec4 operator * (const vec4& v, const mat4& a);	    // v . M
friend double operator * (const vec4& a, const vec4& b);    // dot product
friend vec4 operator / (const vec4& a, const double d);	    // v1 / 3.0
friend int operator == (const vec4& a, const vec4& b);	    // v1 == v2 ?
friend int operator != (const vec4& a, const vec4& b);	    // v1 != v2 ?
friend std::ostream& operator << (std::ostream& s, vec4& v);// output to stream
friend std::istream& operator >> (std::istream& s, vec4& v);// input from strm.
friend void swap(vec4& a, vec4& b);			    // swap v1 & v2
friend vec4 min(const vec4& a, const vec4& b);		    // min(v1, v2)
friend vec4 max(const vec4& a, const vec4& b);		    // max(v1, v2)
friend vec4 prod(const vec4& a, const vec4& b);		    // term by term *

// necessary friend declarations

friend class vec3;
friend class mat4;
friend vec3 operator * (const mat4& a, const vec3& v);	    // linear transform
friend mat4 operator * (const mat4& a, const mat4& b);		    // matrix 4 product
};

/****************************************************************
*								*
*			   3x3 Matrix				*
*								*
****************************************************************/

class mat3
{
protected:

 vec3 v[3];

public:

// Constructors

mat3();
mat3(const vec3& v0, const vec3& v1, const vec3& v2);
mat3(const double d);
mat3(const mat3& m);

// Assignment operators

mat3& operator	= ( const mat3& m );	    // assignment of a mat3
mat3& operator += ( const mat3& m );	    // incrementation by a mat3
mat3& operator -= ( const mat3& m );	    // decrementation by a mat3
mat3& operator *= ( const double d );	    // multiplication by a constant
mat3& operator /= ( const double d );	    // division by a constant
vec3& operator [] ( int i);		    // indexing
const vec3& operator [] ( int i) const;		    // indexing

// special functions

mat3 transpose() const;			    // transpose
mat3 inverse();				    // inverse
mat3& apply(V_FCT_PTR fct);		    // apply a func. to each element

// friends

friend mat3 operator - (const mat3& a);			    // -m1
friend mat3 operator + (const mat3& a, const mat3& b);	    // m1 + m2
friend mat3 operator - (const mat3& a, const mat3& b);	    // m1 - m2
friend mat3 operator * (const mat3& a, const mat3& b);		    // m1 * m2
friend mat3 operator * (const mat3& a, const double d);	    // m1 * 3.0
friend mat3 operator * (const double d, const mat3& a);	    // 3.0 * m1
friend mat3 operator / (const mat3& a, const double d);	    // m1 / 3.0
friend int operator == (const mat3& a, const mat3& b);	    // m1 == m2 ?
friend int operator != (const mat3& a, const mat3& b);	    // m1 != m2 ?
friend std::ostream& operator << (std::ostream& s, mat3& m);// output to stream
friend std::istream& operator >> (std::istream& s, mat3& m);// input from strm.
friend void swap(mat3& a, mat3& b);			    // swap m1 & m2

// necessary friend declarations

friend vec3 operator * (const mat3& a, const vec3& v);	    // linear transform
friend vec2 operator * (const mat3& a, const vec2& v);	    // linear transform
};

/****************************************************************
*								*
*			   4x4 Matrix				*
*								*
****************************************************************/

class mat4
{
protected:

 vec4 v[4];

public:

// Constructors

mat4();
mat4(const vec4& v0, const vec4& v1, const vec4& v2, const vec4& v3);
mat4(const double d);
mat4(const mat4& m);

// Assignment operators

mat4& operator	= ( const mat4& m );	    // assignment of a mat4
mat4& operator += ( const mat4& m );	    // incrementation by a mat4
mat4& operator -= ( const mat4& m );	    // decrementation by a mat4
mat4& operator *= ( const double d );	    // multiplication by a constant
mat4& operator /= ( const double d );	    // division by a constant
vec4& operator [] ( int i);		    // indexing
const vec4& operator [] ( int i) const;		    // indexing

// special functions

mat4 transpose() const;			    // transpose
mat4 inverse();				    // inverse
mat4& apply(V_FCT_PTR fct);		    // apply a func. to each element

// friends

friend mat4 operator - (const mat4& a);			    // -m1
friend mat4 operator + (const mat4& a, const mat4& b);	    // m1 + m2
friend mat4 operator - (const mat4& a, const mat4& b);	    // m1 - m2
friend mat4 operator * (const mat4& a, const mat4& b);		    // m1 * m2
friend mat4 operator * (const mat4& a, const double d);	    // m1 * 4.0
friend mat4 operator * (const double d, const mat4& a);	    // 4.0 * m1
friend mat4 operator / (const mat4& a, const double d);	    // m1 / 3.0
friend int operator == (const mat4& a, const mat4& b);	    // m1 == m2 ?
friend int operator != (const mat4& a, const mat4& b);	    // m1 != m2 ?
friend std::ostream& operator << (std::ostream& s, mat4& m);// output to stream
friend std::istream& operator >> (std::istream& s, mat4& m);// input from strm.
friend void swap(mat4& a, mat4& b);			    // swap m1 & m2

// necessary friend declarations

friend vec4 operator * (const mat4& a, const vec4& v);	    // linear transform
friend vec3 operator * (const mat4& a, const vec3& v);	    // linear transform
};

/****************************************************************
*								*
*	       2D functions and 3D functions			*
*								*
****************************************************************/

mat3 identity2D();                                          // identity 2D
mat3 translation2D(const vec2& v);                          // translation 2D
mat3 rotation2D(const vec2& Center, const double angleDeg); // rotation 2D
mat3 scaling2D(const vec2& scaleVector);                    // scaling 2D
mat4 identity3D();                                          // identity 3D
mat4 translation3D(const vec3& v);                          // translation 3D
mat4 rotation3D(const vec3& Axis, const double angleDeg);   // rotation 3D
mat4 scaling3D(const vec3& scaleVector);                    // scaling 3D
mat4 perspective3D(const double d);                         // perspective 3D

}

#endif
mpqc-2.3.1/src/lib/util/render/animate.cc0000644001335200001440000000351707452522327017566 0ustar  cljanssusers//
// animate.cc
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#include 

using namespace sc;

/////////////////////////////////////////////////////////////////////////////
// AnimatedObject

static ClassDesc AnimatedObject_cd(
  typeid(AnimatedObject),"AnimatedObject",1,"public DescribedClass",
  0, 0, 0);

AnimatedObject::AnimatedObject()
{
  name_ = 0;
}

AnimatedObject::AnimatedObject(const Ref& keyval)
{
  name_ = keyval->pcharvalue("name");
}

AnimatedObject::~AnimatedObject()
{
  delete[] name_;
}

void
AnimatedObject::set_name(const char *name)
{
  delete[] name_;
  if (name) name_ = strcpy(new char[strlen(name)+1],name);
  else name_ = 0;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/render/animate.h0000644001335200001440000000305107452522327017421 0ustar  cljanssusers//
// animate.h
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma interface
#endif

#ifndef _util_render_animate_h
#define _util_render_animate_h

#include 

namespace sc {

class AnimatedObject: public DescribedClass {
  protected:
    char *name_;
  public:
    AnimatedObject();
    AnimatedObject(const Ref&);
    virtual ~AnimatedObject();

    const char *name() const { return name_; }
    void set_name(const char *name);

    virtual int nobject() = 0;
    virtual Ref object(int iobject) = 0;
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/render/appearance.cc0000644001335200001440000000350707452522327020246 0ustar  cljanssusers//
// appearance.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

using namespace std;
using namespace sc;

static ClassDesc Appearance_cd(
  typeid(Appearance),"Appearance",1,"public DescribedClass",
  0, create, 0);

Appearance::Appearance()
{
  level_.set(1);
}

Appearance::Appearance(const Ref& keyval)
{
  int level = keyval->intvalue("level");
  if (keyval->error() == KeyVal::OK) level_.set(level);
}

Appearance::~Appearance()
{
}

void
Appearance::print(ostream& os) const
{
  os << "Appearance:" << endl;
  os << "  level is ";
  if (level_.is_set()) {
      os << "set to " << level_.value();
      if (level_.overrides()) {
          os << " and overrides";
        }
    }
  else
      os << "not set";
  os << endl;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/render/appearance.h0000644001335200001440000000307007452522327020103 0ustar  cljanssusers//
// appearance.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_render_appearance_h
#define _util_render_appearance_h

#include 

#include 
#include 
#include 

namespace sc {

class Appearance: public DescribedClass {
  private:
    Parameter level_; // level of accuracy used to generate spheres, etc
  public:
    Appearance();
    Appearance(const Ref&);
    ~Appearance();
    Parameter& level() { return level_; }

    void print(std::ostream& = ExEnv::out0()) const;
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/render/color.cc0000644001335200001440000000231407452522327017260 0ustar  cljanssusers//
// color.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

using namespace sc;

Color::Color(const Ref& keyval)
{
  const char* rgb = "rgb";
  red_ = keyval->doublevalue(rgb,0);
  green_ = keyval->doublevalue(rgb,1);
  blue_ = keyval->doublevalue(rgb,2);
}
mpqc-2.3.1/src/lib/util/render/color.h0000644001335200001440000000313007452522327017117 0ustar  cljanssusers//
// color.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_render_color_h
#define _util_render_color_h

#include 

namespace sc {

class Color {
  private:
    double red_;
    double green_;
    double blue_;
  public:
    Color() {}
    Color(double r, double g, double b): red_(r), green_(g), blue_(b) {}
    Color(const Ref&);
    double red() const { return red_; }
    double green() const { return green_; }
    double blue() const { return blue_; }
    void set_rgb(double r, double g, double b) {
        red_ = r;
        green_ = g;
        blue_ = b;
      }
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/render/find.h0000644001335200001440000000437207452522327016732 0ustar  cljanssusers//
// find.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_render_find_h
#define _util_render_find_h

#include 
#include 

namespace sc {

// cannot be used with g++ 2.6-94q4 and has other bugs anyway
#if 0
template 
void
find_parameter_in_stack(Stack& stack,
                        Parameter& (T1::*access)(),
                        T2& result
                        )
{
  int have_result = 0;
  for (int i=stack.n()-1; i>=0; i--) {
      if ((stack[i]->*access)().is_set()) {
          if (!have_result || (stack[i]->*access)().overrides()) {
              result = (stack[i]->*access)().value();
              have_result = 1;
            }
        }
    }
}
#endif

inline void
find_int_parameter_in_appearance_stack(Stack >& stack,
                        Parameter& (Appearance::*access)(),
                        int& result
                        )
{
  int have_result = 0;
  for (int i=stack.n()-1; i>=0; i--) {
      if ((stack[i].pointer()->*access)().is_set()) {
          if (!have_result || (stack[i].pointer()->*access)().overrides()) {
              result = (stack[i].pointer()->*access)().value();
              have_result = 1;
            }
        }
    }
}

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/render/linkage.h0000644001335200001440000000303410271207440017403 0ustar  cljanssusers//
// linkage.h
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_render_linkage_h
#define _util_render_linkage_h

#include 
#include 
#include 
#include 
#include 

namespace sc {

static ForceLink render_force_link_a_;
static ForceLink render_force_link_b_;
static ForceLink render_force_link_c_;
static ForceLink render_force_link_d_;
static ForceLink render_force_link_e_;
static ForceLink render_force_link_f_;

}

#endif
mpqc-2.3.1/src/lib/util/render/material.cc0000644001335200001440000000342507551135222017736 0ustar  cljanssusers//
// material.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

using namespace std;
using namespace sc;

static ClassDesc Material_cd(
  typeid(Material),"Material",1,"public DescribedClass",
  0, create, 0);

Material::Material()
{
  diffuse_.set(Color(0.5, 0.5, 0.5));
  ambient_.set(Color(0.5, 0.5, 0.5));
}

Material::Material(const Ref& keyval)
{
  if (keyval->exists("diffuse")) {
      Color c(new PrefixKeyVal(keyval, "diffuse"));
      diffuse_.set(c);
    }
  if (keyval->exists("ambient")) {
      Color c(new PrefixKeyVal(keyval, "ambient"));
      ambient_.set(c);
    }
}

Material::~Material()
{
}

void
Material::print(ostream& os) const
{
  os << "Material" << endl;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/render/material.h0000644001335200001440000000316307452522327017605 0ustar  cljanssusers//
// material.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_render_material_h
#define _util_render_material_h

#include 

#include 
#include 
#include 
#include 

namespace sc {

class Material: public DescribedClass {
  private:
    Parameter diffuse_;
    Parameter ambient_;
  public:
    Material();
    Material(const Ref&);
    ~Material();
    Parameter& diffuse() { return diffuse_; }
    Parameter& ambient() { return ambient_; }
    void print(std::ostream& = ExEnv::out0()) const;
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/render/object.cc0000644001335200001440000000736007452522327017416 0ustar  cljanssusers//
// object.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

static ClassDesc RenderedObject_cd(
  typeid(RenderedObject),"RenderedObject",1,"public DescribedClass",
  0, 0, 0);

RenderedObject::RenderedObject(const Ref& material):
  name_(0),
  material_(material)
{
}

RenderedObject::RenderedObject(const Ref& keyval)
{
  name_ = keyval->pcharvalue("name");
  material_ << keyval->describedclassvalue("material");
  appearance_ << keyval->describedclassvalue("appearance");
  transform_ << keyval->describedclassvalue("transform");
}

RenderedObject::~RenderedObject()
{
  
  if (name_) delete[] name_;
}

void
RenderedObject::set_name(const char *name)
{
  delete[] name_;
  if (name) name_ = strcpy(new char[strlen(name)+1],name);
  else name_ = 0;
}

void
RenderedObject::print(ostream& os) const
{
  os << "RenderedObject:" << endl;
  if (material_.nonnull()) {
      os << scprintf("  material = 0x%x\n", material_.pointer());
    }
  if (appearance_.nonnull()) {
      os << scprintf("  appearance = 0x%x\n", appearance_.pointer());
    }
  if (transform_.nonnull()) {
      os << scprintf("  transform = 0x%x\n", transform_.pointer());
    }
  os.flush();
}
  

static ClassDesc RenderedObjectSet_cd(
  typeid(RenderedObjectSet),"RenderedObjectSet",1,"public RenderedObject",
  0, create, 0);

RenderedObjectSet::RenderedObjectSet(int capacity)
{
  capacity_ = capacity;
  n_ = 0;
  array_ = new Ref[capacity_];
}

RenderedObjectSet::RenderedObjectSet(const Ref& keyval):
  RenderedObject(keyval)
{
  capacity_ = keyval->count("objects");
  if (keyval->error() != KeyVal::OK) {
      ExEnv::errn() << "RenderedObjectSet: error counting objects" << endl;
      abort();
    }
  n_ = capacity_;
  array_ = new Ref[capacity_];
  for (int i=0; idescribedclassvalue("objects",i);
      if (keyval->error() != KeyVal::OK) {
          ExEnv::errn() << "RenderedObjectSet: error reading objects" << endl;
          abort();
        }
    }
}

RenderedObjectSet::~RenderedObjectSet()
{
  delete[] array_;
}

void
RenderedObjectSet::add(const Ref& object)
{
  if (capacity_ == n_) {
      capacity_ += 10;
      Ref *tmp = new Ref[capacity_];
      for (int i=0; i& render)
{
  render->set(this);
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/render/object.h0000644001335200001440000000527007452522327017256 0ustar  cljanssusers//
// object.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_render_object_h
#define _util_render_object_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

#include 
#include 
#include 
#include 

namespace sc {

class Render;

class RenderedObject: public DescribedClass {
  protected:
    char* name_;
    Ref material_;
    Ref appearance_;
    Ref transform_;

    friend class Render;
  public:
    RenderedObject(const Ref& = 0);
    RenderedObject(const Ref&);
    ~RenderedObject();
    const char* name() const { return name_; }
    void set_name(const char *);
    Ref material() const { return material_; }
    Ref appearance() const { return appearance_; }
    Ref transform() const { return transform_; }
    void material(const Ref&m) { material_ = m; }
    void appearance(const Ref&a) { appearance_ = a; }
    void transform(const Ref&t) { transform_ = t; }

    virtual void print(std::ostream& = ExEnv::out0()) const;

    // to be called only by derivatives of Render
    virtual void render(const Ref&) = 0;
};


class RenderedObjectSet: public RenderedObject {
  private:
    int capacity_;
    int n_;
    Ref *array_;
  protected:
    void render(const Ref&);
  public:
    RenderedObjectSet(int capacity = 10);
    RenderedObjectSet(const Ref&);
    ~RenderedObjectSet();
    int n() const { return n_; }
    const Ref& element(int i) const { return array_[i]; }
    virtual void add(const Ref&);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/render/oogl.cc0000644001335200001440000002017307452522327017105 0ustar  cljanssusers//
// oogl.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

static ClassDesc OOGLRender_cd(
  typeid(OOGLRender),"OOGLRender",1,"public FileRender",
  0, create, 0);

OOGLRender::OOGLRender(const char * filename):
  FileRender(filename)
{
  oogl_spheres_ = 0;
}

OOGLRender::OOGLRender(ostream &o):
  FileRender(o)
{
  oogl_spheres_ = 0;
}

OOGLRender::OOGLRender(const Ref& keyval):
  FileRender(keyval)
{
  oogl_spheres_ = keyval->booleanvalue("oogl_spheres");
}

OOGLRender::~OOGLRender()
{
}

const char *
OOGLRender::file_extension()
{
  return ".oogl";
}

void
OOGLRender::animate(const Ref& animated_object)
{
  // save the old filename_ and basename_
  char *old_filename = filename_;
  char *old_basename = basename_;

  // construct a script name based on the animated object name
  const char *base;
  if (old_filename) base = old_filename;
  else if (old_basename) base = old_basename;
  else base = "anim";
  int lenobjname;
  if (animated_object->name() != 0) {
      lenobjname = strlen(animated_object->name());
    }
  else lenobjname = 0;
  if (lenobjname) lenobjname++;
  const char *suf = ".scr";
  char *file = new char[strlen(base)+lenobjname+strlen(suf)+1];
  strcpy(file, base);
  if (lenobjname) {
      strcat(file,".");
      strcat(file,animated_object->name());
    }
  strcat(file,suf);

  // construct a base name based on the animated object name
  filename_ = 0;
  basename_ = new char[strlen(base)+lenobjname];
  strcpy(basename_, base);
  if (lenobjname) {
      strcat(basename_,".");
      strcat(basename_,animated_object->name());
    }

  ofstream anim(file);
  delete[] file;
  for (int i=0; inobject(); i++) {
      Ref object = animated_object->object(i);
      if (object->name() == 0) {
          char ic[64];
          sprintf(ic,"%03d",i);
          object->set_name(ic);
        }
      file = get_filename(object->name());
      anim << file << endl;
      delete[] file;
      render(object);
    }

  delete[] filename_;
  delete[] basename_;
  filename_ = old_filename;
  basename_ = old_basename;
}

void
OOGLRender::render(const Ref& object)
{
  open_sbuf(object->name());
  ostream o(sbuf_);
  o << "{" << endl;
  if (object->name()) {
      o << "define " << object->name() << endl;
    }
  if (object->transform().nonnull()) {
      o << "= INST" << endl;
      o << "transform {" << endl;
      for (int i=0; i<4; i++) {
          for (int j=0; j<4; j++) {
              o << scprintf(" %10.4f", object->transform()->transform()[j][i]);
            }
          o << endl;
        }
      o << "}" << endl;
      o << "geom {" << endl;
    }
  if (object->material().nonnull()
      ||object->appearance().nonnull()) {
      o << "appearance {" << endl;
      if (object->material().nonnull()) {
          o << "material {" << endl;
          if (object->material()->ambient().is_set()) {
              if (object->material()->ambient().overrides()) o << "*";
              o << scprintf("ambient %10.4f %10.4f %10.4f",
                            object->material()->ambient().value().red(),
                            object->material()->ambient().value().green(),
                            object->material()->ambient().value().blue())
                << endl;
            }
          if (object->material()->diffuse().is_set()) {
              if (object->material()->diffuse().overrides()) o << "*";
              o << scprintf("diffuse %10.4f %10.4f %10.4f",
                            object->material()->diffuse().value().red(),
                            object->material()->diffuse().value().green(),
                            object->material()->diffuse().value().blue())
                << endl;
            }
          o << "}" << endl;
        }
      o << "}" << endl;
    }

  Render::render(object);

  if (object->transform().nonnull()) {
      o << "}" << endl;
    }
  o << "}" << endl;
  close_sbuf();
}

void
OOGLRender::set(const Ref& set)
{
  ostream o(sbuf_);
  o << "LIST" << endl;
  for (int i=0; in(); i++) {
      render(set->element(i));
    }
}

void
OOGLRender::sphere(const Ref& sphere)
{
  if (oogl_spheres_) {
      ostream o(sbuf_);
      o << " = SPHERE 1.0 0.0 0.0 0.0" << endl;
    }
  else {
      Render::sphere(sphere);
    }
}

void
OOGLRender::polygons(const Ref& poly)
{
  ostream o(sbuf_);
  if (poly->have_vertex_rgb()) {
      o << " = COFF" << endl;
    }
  else {
      o << " = OFF" << endl;
    }
  o << poly->nvertex() << " "
    << poly->nface() << " 0" << endl;
  int i;
  for (i=0; invertex(); i++) {
      o << scprintf(" %10.4f %10.4f %10.4f",
                    poly->vertex(i,0),
                    poly->vertex(i,1),
                    poly->vertex(i,2));
      if (poly->have_vertex_rgb()) {
          // The 1.0 is alpha
          o << scprintf(" %10.4f %10.4f %10.4f 1.0",
                        poly->vertex_rgb(i,0),
                        poly->vertex_rgb(i,1),
                        poly->vertex_rgb(i,2));
        }
      o << endl;
    }
  for (i=0; inface(); i++) {
      o << " " << poly->nvertex_in_face(i);
      for (int j=0; jnvertex_in_face(i); j++) {
          o << " " << poly->face(i,j);
        }
      o << endl;
    }
}

void
OOGLRender::polylines(const Ref& poly)
{
  int i;
  ostream o(sbuf_);

  int nvertex= 0;
  for (i=0; inpolyline(); i++) nvertex += poly->nvertex_in_polyline(i);
  o << " = VECT" << endl;
  o << poly->npolyline()
    << " " << nvertex
    << " " << (poly->have_vertex_rgb()? nvertex:0)
    << endl;
  for (i=0; inpolyline(); i++) {
      o << " " << poly->nvertex_in_polyline(i);
    }
  o << endl;
  if (poly->have_vertex_rgb()) {
      for (i=0; inpolyline(); i++) {
          o << " " << poly->nvertex_in_polyline(i);
        }
    }
  else {
      for (i=0; inpolyline(); i++) {
          o << " 0";
        }
    }
  o << endl;
  for (i=0; inpolyline(); i++) {
      for (int j=0; jnvertex_in_polyline(i); j++) {
          int ivertex = poly->polyline(i,j);
          o << scprintf(" %10.4f %10.4f %10.4f",
                        poly->vertex(ivertex,0),
                        poly->vertex(ivertex,1),
                        poly->vertex(ivertex,2))
            << endl;
        }
    }
  o << endl;
  if (poly->have_vertex_rgb()) {
      for (i=0; inpolyline(); i++) {
          for (int j=0; jnvertex_in_polyline(i); j++) {
              int ivertex = poly->polyline(i,j);
              o << scprintf(" %10.4f %10.4f %10.4f 1.0",
                            poly->vertex_rgb(ivertex,0),
                            poly->vertex_rgb(ivertex,1),
                            poly->vertex_rgb(ivertex,2))
                << endl;
            }
        }
      o << endl;
    }
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:

mpqc-2.3.1/src/lib/util/render/oogl.h0000644001335200001440000000332007452522327016742 0ustar  cljanssusers//
// oogl.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_render_oogl_h
#define _util_render_oogl_h

#include 
#include 

namespace sc {

class OOGLRender: public FileRender {
  private:
    int oogl_spheres_;
  public:
    OOGLRender(const char * filename);
    OOGLRender(std::ostream &o = ExEnv::out0());
    OOGLRender(const Ref&);
    virtual ~OOGLRender();

    void render(const Ref&);
    void animate(const Ref&);

    const char *file_extension();

    void set(const Ref&);
    void sphere(const Ref&);
    void polygons(const Ref&);
    void polylines(const Ref&);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/render/parameter.h0000644001335200001440000000310107452522327017757 0ustar  cljanssusers//
// parameter.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_render_parameter_h
#define _util_render_parameter_h

#include 

namespace sc {

template 
class Parameter {
    T parameter_;
    int is_set_;
    int overrides_;
  public:
    Parameter(): is_set_(0), overrides_(0) {}
    void set(const T& a) { parameter_ = a; is_set_ = 1; }
    void override(int overrides = 1) { overrides_ = overrides; }
    const T& value() const { return parameter_; }
    int overrides() const { return overrides_; }
    int is_set() const { return is_set_; }
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/render/polygons.cc0000644001335200001440000001144507452522327020021 0ustar  cljanssusers//
// polygons.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

#include 
#include 
#include 
#include 

using namespace sc;

static ClassDesc RenderedPolygons_cd(
  typeid(RenderedPolygons),"RenderedPolygons",1,"public RenderedObject",
  0, create, 0);

RenderedPolygons::RenderedPolygons()
{
  nvertex_ = 0;
  nface_ = 0;
  vertices_ = 0;
  vertex_rgb_ = 0;
  faces_ = 0;
  nvertex_in_face_ = 0;
}

RenderedPolygons::RenderedPolygons(const Ref& keyval):
  RenderedObject(keyval)
{
  int nvertex = keyval->count("vertices");
  int nface = keyval->count("faces");
  Coloring coloring = None;
  if (keyval->count("vertex_color_list")) {
      coloring = Vertex;
    }
  initialize(nvertex, nface, coloring);

  int i;
  for (i=0; idoublevalue("vertices", i, 0),
                 keyval->doublevalue("vertices", i, 1),
                 keyval->doublevalue("vertices", i, 2));
    }

  if (coloring == Vertex) {
      for (i=0; idoublevalue("vertex_color_list", i, 0),
                         keyval->doublevalue("vertex_color_list", i, 1),
                         keyval->doublevalue("vertex_color_list", i, 2));
        }
    }

  for (i=0; icount("faces", i);
      faces_[i] = new int[nvertex_in_face_[i]];
      for (int j=0; jintvalue("faces", i, j);
        }
    }
}

RenderedPolygons::~RenderedPolygons()
{
  if (vertices_ && vertices_[0]) delete[] vertices_[0];
  if (vertices_) delete[] vertices_;
  if (vertex_rgb_ && vertex_rgb_[0]) delete[] vertex_rgb_[0];
  if (vertex_rgb_) delete[] vertex_rgb_;
  if (faces_) {
      for (int i=0; i& render)
{
  render->polygons(this);
}

void
RenderedPolygons::initialize(int nvertex, int nface,
                             RenderedPolygons::Coloring coloring)
{
  coloring_ = coloring;
  nvertex_ = nvertex;
  nface_ = nface;
  
  vertices_ = new double*[nvertex];
  double* tmp = vertices_[0] = new double[3*nvertex];
  int i;
  for (i=1; i
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_render_polygons_h
#define _util_render_polygons_h

#include 
#include 

namespace sc {

class RenderedPolygons: public RenderedObject {
  public:
    enum Coloring { None, Vertex /*, Face*/ };
  private:
    RenderedPolygons::Coloring coloring_;
    int nvertex_;
    int nface_;
    double** vertices_;
    double** vertex_rgb_;
    int** faces_;
    int* nvertex_in_face_;
  protected:
    void render(const Ref&);
  public:
    RenderedPolygons();
    RenderedPolygons(const Ref&);
    ~RenderedPolygons();

    void initialize(int nvertex, int nface,
                    RenderedPolygons::Coloring c = RenderedPolygons::None);
    void set_vertex(int, double x, double y, double z);
    void set_vertex_rgb(int, double r, double g, double b);
    void set_vertex_color(int i, const Color&c) {
        set_vertex_rgb(i, c.red(), c.green(), c.blue());
      }
    void set_face(int iface, int v1, int v2, int v3);
    void set_face(int iface, int v1, int v2, int v3, int v4);

    int nvertex() const { return nvertex_; }
    int nface() const { return nface_; }
    int nvertex_in_face(int iface) const { return nvertex_in_face_[iface]; }
    const double *vertex(int i) const { return vertices_[i]; }
    double vertex(int i, int j) const { return vertices_[i][j]; }
    int face(int i,int j) const { return faces_[i][j]; }
    double vertex_rgb(int i, int j) const { return vertex_rgb_[i][j]; }
    int have_vertex_rgb() const { return coloring_ == Vertex; }
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/render/polylines.cc0000644001335200001440000001212507452522327020161 0ustar  cljanssusers//
// polylines.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

#include 
#include 
#include 
#include 

using namespace sc;

static ClassDesc RenderedPolylines_cd(
  typeid(RenderedPolylines),"RenderedPolylines",1,"public RenderedObject",
  0, create, 0);

RenderedPolylines::RenderedPolylines()
{
  nvertex_ = 0;
  vertices_ = 0;
  vertex_rgb_ = 0;
  polylines_ = 0;
  nvertex_in_polyline_ = 0;
}

RenderedPolylines::RenderedPolylines(const Ref& keyval):
  RenderedObject(keyval)
{
  int nvertex = keyval->count("vertices");
  int nline = keyval->count("lines");
  Coloring coloring = None;
  if (keyval->count("vertex_color_list")) {
      coloring = Vertex;
    }
  initialize(nvertex, nline, coloring);

  int i;
  for (i=0; idoublevalue("vertices", i, 0),
                 keyval->doublevalue("vertices", i, 1),
                 keyval->doublevalue("vertices", i, 2));
    }

  if (coloring == Vertex) {
      for (i=0; idoublevalue("vertex_color_list", i, 0),
                         keyval->doublevalue("vertex_color_list", i, 1),
                         keyval->doublevalue("vertex_color_list", i, 2));
        }
    }

  for (i=0; icount("lines", i);
      polylines_[i] = new int[nvertex_in_polyline_[i]];
      for (int j=0; jintvalue("lines", i, j);
        }
    }
}

RenderedPolylines::~RenderedPolylines()
{
  if (vertices_ && vertices_[0]) delete[] vertices_[0];
  if (vertices_) delete[] vertices_;
  if (vertex_rgb_ && vertex_rgb_[0]) delete[] vertex_rgb_[0];
  if (vertex_rgb_) delete[] vertex_rgb_;
  if (polylines_) {
      for (int i=0; i& render)
{
  render->polylines(this);
}

void
RenderedPolylines::initialize(int nvertex, int nline,
                             RenderedPolylines::Coloring coloring)
{
  coloring_ = coloring;
  nvertex_ = nvertex;
  npolyline_ = nline;
  
  vertices_ = new double*[nvertex];
  double* tmp = vertices_[0] = new double[3*nvertex];
  int i;
  for (i=1; i
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_render_polylines_h
#define _util_render_polylines_h

#include 
#include 

namespace sc {

class RenderedPolylines: public RenderedObject {
  public:
    enum Coloring { None, Vertex };
  private:
    RenderedPolylines::Coloring coloring_;
    int nvertex_;
    int npolyline_;
    int *nvertex_in_polyline_;
    int **polylines_;
    double **vertices_;
    double **vertex_rgb_;
  public:
    RenderedPolylines();
    RenderedPolylines(const Ref&);
    ~RenderedPolylines();

    void initialize(int nvertex, int npolylines,
                    RenderedPolylines::Coloring c = RenderedPolylines::None);
    int npolyline() { return npolyline_; }
    int nvertex() { return nvertex_; }
    int nvertex_in_polyline(int i) const { return nvertex_in_polyline_[i]; }
    double vertex(int i, int j) const { return vertices_[i][j]; }
    double vertex_rgb(int i, int j) const { return vertex_rgb_[i][j]; }
    int polyline(int i, int j) const { return polylines_[i][j]; }
    int have_vertex_rgb() const { return coloring_ == Vertex; }

    void set_vertex(int, double x, double y, double z);
    void set_vertex_rgb(int, double r, double g, double b);
    void set_polyline(int i, int v1, int v2);
    void set_polyline(int i, int v1, int v2, int v3);
    void set_polyline(int i, int v1, int v2, int v3, int v4);

    void render(const Ref&);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/render/polysphere.cc0000644001335200001440000001744107452522327020343 0ustar  cljanssusers//
// polysphere.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//
// This is loosely based on a program by Jon Leech.

#include 
#include 
#include 

#include 
#include 

using namespace std;
using namespace sc;

static inline void
switch2(int& i, int& j)
{
  int tmp = i;
  i = j;
  j = tmp;
}

class edge {
    int vertex[2];
  public:
    void set(int i, int j) {
        if (i == j) {
            ExEnv::errn() << "edge: bad nodes" << endl;
            abort();
          }
        vertex[0] = i; vertex[1] = j;
      }
    int& v(int i) { return vertex[i]; }
};

class triangle {
    int edge_[3];
    int orientation[3];
  public:
    void set(int e0, int o0,
             int e1, int o1,
             int e2, int o2) {
        edge_[0] = e0; orientation[0] = o0;
        edge_[1] = e1; orientation[1] = o1;
        edge_[2] = e2; orientation[2] = o2;
      }
    void set(int e0, int o0,
             int e1, int o1,
             int e2, int o2, edge* edges) {
        edge& E0 = edges[e0];
        edge& E1 = edges[e1];
        edge& E2 = edges[e2];

        if (  ((o0==0? E0.v(1): E0.v(0)) != (o1==0? E1.v(0): E1.v(1)))
            ||((o1==0? E1.v(1): E1.v(0)) != (o2==0? E2.v(0): E2.v(1)))
            ||((o2==0? E2.v(1): E2.v(0)) != (o0==0? E0.v(0): E0.v(1)))) {
            ExEnv::errn() << "triangle: bad edges or orientations" << endl;
            abort();
          }
        edge_[0] = e0; orientation[0] = o0;
        edge_[1] = e1; orientation[1] = o1;
        edge_[2] = e2; orientation[2] = o2;
      }
    int& e(int i) { return edge_[i]; }
    int& o(int i) { return orientation[i]; }
};

static void
subdivide(int level, int maxlevel,
          edge* edges, triangle* triangles,
          int nv, int ne, int nf, const Ref& poly)
{
  int i;
  
  if (level >= maxlevel) {
      // fill in poly
      for (i=0; iset_face(i, v0, v1, v2);
        }
      return;
    }

  int nv2 = nv + ne;
  int ne2 = 3*nf + 2*ne;
  int nf2 = 4*nf;

  edge* newedges = new edge[ne2];
  triangle* newtriangles = new triangle[nf2];

  // split the edges and compute the new points
  int ipoint = nv;
  int inewedge = 0;
  for (i=0; ivertex(edges[i].v(0), 0) + poly->vertex(edges[i].v(1), 0);
      v[1] = poly->vertex(edges[i].v(0), 1) + poly->vertex(edges[i].v(1), 1);
      v[2] = poly->vertex(edges[i].v(0), 2) + poly->vertex(edges[i].v(1), 2);
      double norm = 1.0/sqrt(v[0]*v[0] + v[1]*v[1] + v[2]*v[2]);
      v[0] *= norm;
      v[1] *= norm;
      v[2] *= norm;
      poly->set_vertex(ipoint, v[0], v[1], v[2]);

      ipoint++;
    }

  // form the new triangles and the edges crossing the old triangles
  int inewtriangle = 0;
  for (i=0; i& poly)
{
  int i;

  // compute the number of vertices, edges, and faces
  int nf = 8;
  int ne = 12;
  int nv = 6;
  for (i=2; i<=level; i++) {
      nv = nv + ne;
      ne = 3*nf + 2*ne;
      nf = 4*nf;
    }

  poly->initialize(nv,nf);

  // Fill in the first level, an octahedron.

  // the vertices
  poly->set_vertex(0, 1.0, 0.0, 0.0);
  poly->set_vertex(1,-1.0, 0.0, 0.0);
  poly->set_vertex(2, 0.0, 1.0, 0.0);
  poly->set_vertex(3, 0.0,-1.0, 0.0);
  poly->set_vertex(4, 0.0, 0.0, 1.0);
  poly->set_vertex(5, 0.0, 0.0,-1.0);

  edge *edges = new edge[12];
  edges[0].set(0, 5);
  edges[1].set(0, 2);
  edges[2].set(0, 4);
  edges[3].set(0, 3);
  edges[4].set(1, 5);
  edges[5].set(1, 2);
  edges[6].set(1, 4);
  edges[7].set(1, 3);
  edges[8].set(5, 2);
  edges[9].set(2, 4);
  edges[10].set(4, 3);
  edges[11].set(3, 5);

  triangle *triangles = new triangle[8];
  triangles[0].set(0, 0, 8, 0, 1, 1);
  triangles[1].set(1, 0, 9, 0, 2, 1);
  triangles[2].set(2, 0,10, 0, 3, 1);
  triangles[3].set(3, 0,11, 0, 0, 1);
  triangles[4].set(4, 0,11, 1, 7, 1);
  triangles[5].set(5, 0, 8, 1, 4, 1);
  triangles[6].set(6, 0, 9, 1, 5, 1);
  triangles[7].set(7, 0,10, 1, 6, 1);

  nf = 8;
  ne = 12;
  nv = 6;

  subdivide(1,level,edges,triangles,nv,ne,nf,poly);

  delete[] edges;
  delete[] triangles;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/render/polysphere.h0000644001335200001440000000225107452522327020176 0ustar  cljanssusers//
// polysphere.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_render_polysphere_h
#define _util_render_polysphere_h

#include 

namespace sc {

void polysphere(int maxlevel, const Ref& poly);

}

#endif
mpqc-2.3.1/src/lib/util/render/render.cc0000644001335200001440000001531507452522327017426 0ustar  cljanssusers//
// render.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 
#include 
#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

/////////////////////////////////////////////////////////////////////////////
// Render

static ClassDesc Render_cd(
  typeid(Render),"Render",1,"public DescribedClass",
  0, 0, 0);

Render::Render()
{
}

Render::Render(const Ref& keyval)
{
}

Render::~Render()
{
}

void
Render::push_material(const Ref& m)
{
  material_stack_.push(m);
}

void
Render::push_appearance(const Ref& a)
{
  appearance_stack_.push(a);
}

void
Render::push_transform(const Ref& t)
{
  transform_stack_.push(t);
}

Ref
Render::pop_material()
{
  return material_stack_.pop();
}

Ref
Render::pop_appearance()
{
  return appearance_stack_.pop();
}

Ref
Render::pop_transform()
{
  return transform_stack_.pop();
}

void
Render::render(const Ref& object)
{
  if (object->material().nonnull()) push_material(object->material());
  if (object->transform().nonnull()) push_transform(object->transform());
  if (object->appearance().nonnull()) push_appearance(object->appearance());
  object->render(this);
  if (object->material().nonnull()) pop_material();
  if (object->transform().nonnull()) pop_transform();
  if (object->appearance().nonnull()) pop_appearance();
}

void
Render::set(const Ref& set)
{
  for (int i=0; in(); i++) {
      render(set->element(i));
    }
}

// This renders spheres by creating a RenderedPolygon object
void
Render::sphere(const Ref& sphere)
{
  // find the level of accuracy which should be used to render the sphere
  int level = 1;
  find_int_parameter_in_appearance_stack(appearance_stack_,
                                         &Appearance::level,
                                         level);
  Ref poly(new RenderedPolygons);

  polysphere(level, poly.pointer());

  render(poly.pointer());
}

void
Render::animate(const Ref &animated_object)
{
  for (int i=0; inobject(); i++) {
      Ref object = animated_object->object(i);
      render(object);
    }
}

/////////////////////////////////////////////////////////////////////////////
// FileRender

static ClassDesc FileRender_cd(
  typeid(FileRender),"FileRender",1,"public Render",
  0, 0, 0);

FileRender::FileRender(const char * filename)
{
  filename_ = 0;
  basename_ = 0;
  depth_ = 0;
  sbuf_ = 0;
  delete_sbuf_ = 0;
  set_filename(filename);
}

FileRender::FileRender(ostream &o)
{
  filename_ = 0;
  basename_ = 0;
  depth_ = 0;
  sbuf_ = o.rdbuf();
  delete_sbuf_ = 0;
}

FileRender::FileRender(const Ref& keyval):
  Render(keyval)
{
  char *filename = keyval->pcharvalue("filename");
  char *basename = keyval->pcharvalue("basename");
  if (!filename && !basename) {
      const char *cbasename = SCFormIO::default_basename();
      if (cbasename) {
          basename = strcpy(new char[strlen(cbasename)+1],cbasename);
        }
    }
  depth_ = 0;
  sbuf_ = 0;
  delete_sbuf_ = 0;
  filename_ = 0;
  basename_ = 0;
  if (basename) {
      set_basename(basename);
      delete[] basename;
    }
  // filename overrides basename
  if (filename) {
      set_filename(filename);
      delete[] filename;
    }
}

void
FileRender::set_filename(const char *filename)
{
  delete[] basename_;
  delete[] filename_;
  filename_ = 0;
  basename_ = 0;
  if (filename) filename_ = strcpy(new char[strlen(filename)+1],filename);
}

void
FileRender::set_basename(const char *basename)
{
  delete[] filename_;
  delete[] basename_;
  filename_ = 0;
  basename_ = 0;
  if (basename) basename_ = strcpy(new char[strlen(basename)+1],basename);
}

FileRender::~FileRender()
{
  delete[] filename_;
  delete[] basename_;
  if (delete_sbuf_) delete sbuf_;
}

void
FileRender::clear()
{
}

char *
FileRender::get_filename(const char *objectname)
{
  char *file = 0;

  if (filename_) {
      // if a file name is given then it is the entire name of the file
      file = strcpy(new char[strlen(filename_) + 1],filename_);
    }
  else if (basename_) {
      // if we have a base name, it is used to construct a filename
      const char *ext = file_extension();
      int lenobjectname;
      if (objectname == 0) lenobjectname = 0;
      else lenobjectname = strlen(objectname);
      if (lenobjectname) lenobjectname++;
      file = new char[strlen(basename_)+lenobjectname+strlen(ext)+1];
      strcpy(file, basename_);
      if (lenobjectname) {
          strcat(file, ".");
          strcat(file, objectname);
        }
      strcat(file, ext);
    }
  else {
      if (!objectname) objectname = "renderedobject";
      const char *ext = file_extension();
      file = new char[strlen(objectname)+strlen(ext)+1];
      strcpy(file, objectname);
      strcat(file, ext);
    }

  return file;
}

void
FileRender::open_sbuf(const char *objectname)
{
  if (depth_++) return;

  char *file = get_filename(objectname);

  if (file) {
      filebuf *fbuf = new filebuf();
      fbuf->open(file,ios::out);
      if (!fbuf->is_open()) {
          ExEnv::errn() << scprintf("FileRender: couldn't open \"%s\"\n", filename_);
          abort();
        }
      sbuf_ = fbuf;
      delete_sbuf_ = 1;
      delete[] file;
    }
}

void
FileRender::close_sbuf()
{
  if (--depth_ > 0) return;

  if (delete_sbuf_) {
      delete sbuf_;
      sbuf_ = 0;
      delete_sbuf_ = 0;
    }
}

const char *
FileRender::file_extension()
{
  return ".ren";
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/render/render.h0000644001335200001440000000702107452522327017263 0ustar  cljanssusers//
// render.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma interface
#endif

#ifndef _util_render_render_h
#define _util_render_render_h

#include 
#include 
#include 
#include 
#include 

namespace sc {

class RenderedObject;
class AnimatedObject;
class RenderedObjectSet;
class RenderedSphere;
class RenderedPolygons;
class RenderedPolylines;

class Render: public DescribedClass {
  protected:
    Ref default_material_;
    Ref default_appearance_;
    Ref default_transform_;

    Stack > material_stack_;
    Stack > appearance_stack_;
    Stack > transform_stack_;

    virtual void push_material(const Ref& m);
    virtual void push_appearance(const Ref& a);
    virtual void push_transform(const Ref& t);
    virtual Ref pop_material();
    virtual Ref pop_appearance();
    virtual Ref pop_transform();

  public:
    Render();
    Render(const Ref&);
    virtual ~Render();

    Ref default_material() { return default_material_; }
    Ref default_appearance() { return default_appearance_; }
    Ref default_transform() { return default_transform_; }
    void default_material(const Ref& m) { default_material_ = m; }
    void default_appearance(const Ref& a) {default_appearance_ = a;}
    void default_transform(const Ref& t) {default_transform_ = t;}

    virtual void clear() = 0;

    virtual void render(const Ref&);
    virtual void animate(const Ref &);

    virtual void set(const Ref&);
    virtual void sphere(const Ref&);
    virtual void polygons(const Ref&) = 0;
    virtual void polylines(const Ref&) = 0;
};


class FileRender: public Render {
  protected:
    char* filename_;
    char* basename_;
    std::streambuf *sbuf_;
    int delete_sbuf_;
    int depth_;

    char *get_filename(const char *objectname);
    void open_sbuf(const char *objectname);
    void close_sbuf();
  public:
    FileRender(const char * filename);
    FileRender(std::ostream &o = ExEnv::out0());
    FileRender(const Ref&);
    virtual ~FileRender();

    void clear();

    virtual void set_filename(const char *name);
    virtual void set_basename(const char *name);
    virtual const char *file_extension();
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/render/rentest.cc0000644001335200001440000000400307452522327017623 0ustar  cljanssusers//
// rentest.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

#include 
#include 
#include 
#include 

#include 

using namespace std;
using namespace sc;

int
main()
{
  Ref keyval = new ParsedKeyVal(SRCDIR "/rentest.in");
  cout << "getting render" << endl << flush;
  Ref render; render << keyval->describedclassvalue("render");
  cout << "getting object" << endl << flush;
  Ref object; object << keyval->describedclassvalue("object");

  cout << "rendering object" << endl << flush;
  render->render(object);
  cout << "rendered object" << endl << flush;

  cout << "getting rid of keyval" << endl << flush;
  keyval = 0;
  cout << "getting rid of render" << endl << flush;
  render = 0;
  cout << "getting rid of object" << endl << flush;
  object = 0;

  cout << "main done" << endl << flush;

  return 0;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/render/rentest.in0000644001335200001440000000350607333615147017654 0ustar  cljanssusers% Emacs should use -*- keyval -*- mode.

render: (
     filename = "rentest.oogl"
     oogl_spheres = no
  )

red: (
     diffuse:rgb = [ 1.0 0.0 0.0 ]
     ambient:rgb = [ 1.0 0.0 0.0 ]
  )

blue: (
     diffuse:rgb = [ 0.0 0.0 1.0 ]
     ambient:rgb = [ 0.0 0.0 1.0 ]
  )

object: (
  appearance: (
      level = 4
    )
  objects: [
    : (
          name = "red"
          material = $:red
          transform: (
               translate = [ -1.0 0.0 0.0 ]
             )
       )
    : (
          name = "blue"
          material = $:blue
          transform: (
               translate = [ 1.0 0.0 0.0 ]
               scale = 2.0
             )
       )
    : (
          {      vertices    vertex_color_list } = {
              [1.0 1.0 1.0]  [ 0.0 0.0 1.0 ]
              [2.0 2.0 2.0]  [ 0.0 0.0 1.0 ]
              [-2.0 2.0 2.0] [ 0.0 1.0 0.0 ]
             }
          lines = [[ 0 1 ]
                   [ 1 2 ]
                   ]
       )
    : (
          transform: (
               translate = [ 0.0 1.0 1.0 ]
             )
          {      vertices  vertex_color_list } = {
            [ 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 ]
            [ 0.0 0.0 1.0 ] [ 0.0 0.0 1.0 ]
            [ 0.0 1.0 0.0 ] [ 0.0 1.0 0.0 ]
            [ 0.0 1.0 1.0 ] [ 0.0 1.0 1.0 ]
            [ 1.0 0.0 0.0 ] [ 1.0 0.0 0.0 ]
            [ 1.0 0.0 1.0 ] [ 1.0 0.0 1.0 ]
            [ 1.0 1.0 0.0 ] [ 1.0 1.0 0.0 ]
            [ 1.0 1.0 1.0 ] [ 1.0 1.0 1.0 ]
             }
          faces = [ [ 0 1 5 4 ]
                    [ 1 3 7 5 ]
                    [ 3 7 6 2 ]
                    [ 2 6 4 0 ]
                    [ 6 4 5 7 ]
                    [ 0 2 3 1 ]
                    ]
       )
    ]
  )
mpqc-2.3.1/src/lib/util/render/sphere.cc0000644001335200001440000000333507452522327017434 0ustar  cljanssusers//
// sphere.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 

#include 
#include 
#include 

using namespace sc;

static ClassDesc RenderedSphere_cd(
  typeid(RenderedSphere),"RenderedSphere",1,"public RenderedObject",
  0, create, 0);

RenderedSphere::RenderedSphere()
{
}

RenderedSphere::RenderedSphere(const Ref& material):
  RenderedObject(material)
{
}

RenderedSphere::RenderedSphere(const Ref& keyval):
  RenderedObject(keyval)
{
}

RenderedSphere::~RenderedSphere()
{
}

void
RenderedSphere::render(const Ref& render)
{
  render->sphere(this);
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/render/sphere.h0000644001335200001440000000260407452522327017274 0ustar  cljanssusers//
// sphere.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_render_sphere_h
#define _util_render_sphere_h

#include 

namespace sc {

class RenderedSphere: public RenderedObject {
  protected:
    void render(const Ref&);
  public:
    RenderedSphere();
    RenderedSphere(const Ref&);
    RenderedSphere(const Ref&);
    ~RenderedSphere();
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/render/stack.h0000644001335200001440000000435307452522327017116 0ustar  cljanssusers//
// stack.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_render_stack_h
#define _util_render_stack_h

#include 

namespace sc {

#define STACK_MAX_STACK_SIZE 20
template 
class Stack {
  private:
    T objects[STACK_MAX_STACK_SIZE];
    int nobjects;
  public:
    Stack(): nobjects(0) {}
    void push(const T&a) {
        if (nobjects >= STACK_MAX_STACK_SIZE) {
            ExEnv::errn() << "Stack: overflow" << std::endl;
            abort();
          }
        objects[nobjects++] = a;
      }
    T pop() {
        if (!nobjects) {
            ExEnv::errn() << "Stack: underflow" << std::endl;
            abort();
          }
        nobjects -= 1;
        return objects[nobjects];
      }
    T top() const {
        if (!nobjects) {
            ExEnv::errn() << "Stack: underflow" << std::endl;
            abort();
          }
        return objects[nobjects - 1];
      }
    int n() const { return nobjects; }
    T operator[](int i) { return objects[i]; }
    void print(std::ostream& os = ExEnv::out0()) {
        os << "Stack (depth = " << nobjects << "):" << std::endl;
        for (int i=0; iprint(os);
          }
      }
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/render/tempinst.cc0000644001335200001440000000266707452522327020020 0ustar  cljanssusers//
// tempinst.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef HAVE_CONFIG_H
#include 
#endif
#include 
#include 
#include 
#include 
#include 

using namespace sc;

#ifdef EXPLICIT_TEMPLATE_INSTANTIATION
template class Stack >;
template class Stack >;
template class Stack >;
template class Parameter;
template class Parameter;
#endif
mpqc-2.3.1/src/lib/util/render/transform.cc0000644001335200001440000000552307452522327020162 0ustar  cljanssusers//
// transform.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 

using namespace std;
using namespace sc;

static ClassDesc Transform_cd(
  typeid(Transform),"Transform",1,"public DescribedClass",
  0, create, 0);

Transform::Transform(const Ref& keyval)
{
  transform_ = identity3D();
  if (keyval->exists("translate")) {
      if (keyval->count("translate") != 3) {
          ExEnv::errn() << "Transform: error in translation" << endl;
          abort();
        }
      translate(keyval->doublevalue("translate",0),
                keyval->doublevalue("translate",1),
                keyval->doublevalue("translate",2));
    }
  if (keyval->exists("rotate")) {
      if (keyval->count("rotate:axis") != 3
          || !keyval->exists("rotate:angle")) {
          ExEnv::errn() << "Transform: error in rotation" << endl;
          abort();
        }
      vec3 axis(keyval->doublevalue("rotate:axis",0),
                keyval->doublevalue("rotate:axis",1),
                keyval->doublevalue("rotate:axis",2));
      rotate(axis, keyval->doublevalue("rotate:angle"));
    }
  if (keyval->exists("scale")) {
      double scalefactor = keyval->doublevalue("scale");
      scale(scalefactor);
    }
}

Transform::~Transform()
{
}

void
Transform::translate(double x, double y, double z)
{
  vec3 r(x,y,z);
  translate(r);
}

void
Transform::translate(const vec3& r)
{
  transform_ = translation3D(r) * transform_;
}

void
Transform::rotate(const vec3& axis, double angle)
{
  transform_ = rotation3D(axis, angle) * transform_;
}

void
Transform::scale(double scalefactor)
{
  transform_ = scaling3D(vec3(scalefactor,scalefactor,scalefactor))
             * transform_;
    }

void
Transform::print(ostream& os) const
{
  os << "Transform" << endl;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/render/transform.h0000644001335200001440000000325307452522327020022 0ustar  cljanssusers//
// transform.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_render_transform_h
#define _util_render_transform_h

#include 

#include 
#include 
#include 

namespace sc {

class Transform: public DescribedClass {
  private:
    mat4 transform_;
  public:
    Transform() { transform_ = identity3D(); }
    Transform(const Ref&);
    ~Transform();
    mat4& transform() { return transform_; }
    void translate(double, double, double);
    void translate(const vec3&);
    void rotate(const vec3&, double angle_degrees);
    void scale(double);
    void print(std::ostream& = ExEnv::out0()) const;
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/state/0000755001335200001440000000000010410320743015456 5ustar  cljanssusersmpqc-2.3.1/src/lib/util/state/Makefile0000644001335200001440000000423410245263023017124 0ustar  cljanssusers#
# Makefile
#
# Copyright (C) 1996 Limit Point Systems, Inc.
#
# Author: Curtis Janssen 
# Maintainer: LPS
#
# This file is part of the SC Toolkit.
#
# The SC Toolkit is free software; you can redistribute it and/or modify
# it under the terms of the GNU Library General Public License as published by
# the Free Software Foundation; either version 2, or (at your option)
# any later version.
#
# The SC Toolkit is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
# GNU Library General Public License for more details.
#
# You should have received a copy of the GNU Library General Public License
# along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
# the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
#
# The U.S. Government is granted a limited license as per AL 91-7.
#

TOPDIR=../../../..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif
include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile
LD = $(CXX)

CXXSRC = state.cc statein.cc stateout.cc state_bin.cc proxy.cc \
         state_text.cc state_file.cc translate.cc \
         tmplinst.cc

TESTPROGS = statetest

LIBOBJ = $(CXXSRC:%.cc=%.$(OBJSUF))

INC =  LIBS.h state.h statein.h stateout.h \
       translate.h \
       state_bin.h state_file.h state_text.h

DEPENDINCLUDE = $(INC) $(GENINC)

DISTFILES = $(CXXSRC) $(INC) Makefile LIBS.h

BIN_OR_LIB = LIB
TARGET_TO_MAKE = libSCstate

default:: $(DEPENDINCLUDE)

interface:: $(DEPENDINCLUDE)

statetest.$(OBJSUF): statetest.cc
	$(LTCOMP) $(CXX) $(CXXFLAGS) $(DEFINES) $(INCLUDE) -DSRCDIR=\"$(SRCDIR)\" -c $<

statetest: statetest.$(OBJSUF) libSCkeyval.$(LIBSUF) \
           libSCgroup.$(LIBSUF) libSCstate.$(LIBSUF) libSCclass.$(LIBSUF) \
           libSCcontainer.$(LIBSUF) libSCref.$(LIBSUF) libSCmisc.$(LIBSUF)
	$(LTLINK) $(LD) $(LDFLAGS) -o statetest $^ $(SYSLIBS) $(LTLINKBINOPTS)

include $(SRCDIR)/$(TOPDIR)/lib/GlobalRules

distclean::
	/bin/rm -f statetest.a.out statetest.out

statetest.d $(LIBOBJ:.$(OBJSUF)=.d): $(DEPENDINCLUDE)
ifneq ($(DODEPEND),no)
include $(LIBOBJ:.$(OBJSUF)=.d) statetest.d
endif
mpqc-2.3.1/src/lib/util/state/LIBS.h0000644001335200001440000000015607416757024016404 0ustar  cljanssuserslibSCstate.LIBSUF
#include 
#include 
#include 
mpqc-2.3.1/src/lib/util/state/linkage.h0000644001335200001440000000225310271207440017246 0ustar  cljanssusers//
// linkage.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_state_linkage_h
#define _util_state_linkage_h

#include 

namespace sc {

static ForceLink &> state_force_link_a_;

}

#endif
mpqc-2.3.1/src/lib/util/state/proxy.cc0000644001335200001440000000175507452522327017174 0ustar  cljanssusers
#ifdef __GNUG__
#pragma implementation
#endif

#include 
#include 
#include 

using namespace sc;

static ClassDesc SavableStateProxy_cd(
    typeid(SavableStateProxy),
    "SavableStateProxy",1,"public DescribedClassProxy",
    0,create);

SavableStateProxy::SavableStateProxy(const Ref &keyval)
{
  Ref statein; statein << keyval->describedclassvalue("statein");
  if (statein.nonnull()) {
      char *objectname = keyval->pcharvalue("object");
      StateIn &si = *(statein.pointer());
      if (keyval->exists("override")) {
          si.set_override(new PrefixKeyVal(keyval,"override"));
        }
      if (objectname) {
          object_ = SavableState::dir_restore_state(si, objectname);
          delete[] objectname;
        }
      else {
          object_= SavableState::restore_state(si);
        }
    }
}

Ref
SavableStateProxy::object()
{
  return object_.pointer();
}

mpqc-2.3.1/src/lib/util/state/proxy.h0000644001335200001440000000315207452522327017027 0ustar  cljanssusers//
// proxy.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUG__
#pragma interface
#endif

#ifndef _util_state_proxy_h
#define _util_state_proxy_h

#include 
#include 

namespace sc {

/** Create a proxy for a SavableState object.
    This can be used to include an object that has been saved with
    SavableState in an input file for ParsedKeyVal.
*/
class SavableStateProxy: public DescribedClassProxy {
  private:
    Ref object_;
  public:
    /// Return the object referred to by this proxy.
    Ref object();
    /// Create the proxy with a Ref to a KeyVal object.
    SavableStateProxy(const Ref &);
};

}

#endif
mpqc-2.3.1/src/lib/util/state/state.cc0000644001335200001440000001033707452522327017127 0ustar  cljanssusers//
// state.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#include 

#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

#define DEBUG 0

/////////////////////////////////////////////////////////////////

static ClassDesc SavableState_cd(
    typeid(SavableState),"SavableState",1,"public DescribedClass");

SavableState::SavableState()
{
}

SavableState::SavableState(const SavableState&)
{
}

SavableState& SavableState::operator=(const SavableState&)
{
  return *this;
}

SavableState::SavableState(StateIn&si)
{
  // In case si is looking for the next pointer, let it know i
  // have one.
  reference();
  Ref th(this);
  si.haveobject(th);
  th = 0;
  dereference();

  // The following gets the version of this class and all of the
  // parent classes.  This is only needed for restoring objects
  // that were saved with save_object_state and don't necessarily
  // have all of their version information already restored.
  if (si.need_classdesc()) {
      const ClassDesc* tcd;
      si.get(&tcd);
    }
}

SavableState::~SavableState()
{
}

void
SavableState::save_state(StateOut&so)
{
  save_state(this,so);
}

void
SavableState::save_state(SavableState*th,StateOut&so)
{
  so.putobject(th);
}

SavableState*
SavableState::restore_state(StateIn& si)
{
  return dir_restore_state(si,0,0);
}

SavableState*
SavableState::key_restore_state(StateIn& si,
                                const char *keyword)
{
  return dir_restore_state(si,0,keyword);
}

SavableState*
SavableState::dir_restore_state(StateIn&si, const char *objectname,
                                const char *keyword)
{
  Ref old_override;
  Ref overriding_value;
  int p = si.push_key(keyword);
  const int can_override_objects = 0;
  if (can_override_objects && keyword && si.override().nonnull()) {
      overriding_value << si.override()->describedclassvalue(si.key());
      old_override = si.override();
      if (overriding_value.nonnull()) {
          si.set_override(0);
        }
    }
  // restore the pointer
  Ref ss;
  if (objectname) si.dir_getobject(ss, objectname);
  else si.getobject(ss);
  if (overriding_value.nonnull()) {
      ExEnv::out0() << indent
           << "overriding \"" << si.key() << "\": object of type ";
      if (ss.null()) ExEnv::out0() << "(null)";
      else ExEnv::out0() << ss->class_name();
      ExEnv::out0() << " -> object of type "
           << overriding_value->class_name()
           << endl;
      ss = overriding_value;
    }
  SavableState *ret = ss.pointer();
  if (ret) {
      ret->reference();
      ss = 0;
      ret->dereference();
    }
  if (old_override.nonnull()) {
      si.set_override(old_override);
    }
  si.pop_key(p);
  return ret;
}

void
SavableState::save_object_state(StateOut&so)
{
  save_vbase_state(so);
  save_data_state(so);
}

void
SavableState::save_vbase_state(StateOut&so)
{
  SavableState::save_data_state(so);
}
void
SavableState::save_data_state(StateOut& so)
{
  if (so.need_classdesc()) so.put(class_desc());
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/state/state.dox0000644001335200001440000001375110032143416017321 0ustar  cljanssusers
/** \page state The State Library

The state library provides means for objects to save and restore their
state.  Features include:


    

  • 
  Pointers to base types can be saved and restored.
  The exact types of the saved and restored objects will match.

  • 
  If the pointer to an object is saved twice, only one copy of the
  object is saved.  When these two pointers are restored they will
  point to the same object.

  • 
  Virtual base classes are dealt with in a manner consistent with
  the way C++ treats virtual base classes.

  • 
  The library is portable.  Information about object layout for
  particular compiler implementations is not needed.



For objects of a class to be savable with this library the class must
inherit SavableState which in turn inherits
DescribedClass.  SavableState must be inherited with the virtual qualifier.
Also, a constructor taking a
StateIn& argument and a
save_data_state(StateOut&) member must be provided.  If
the class has virtual base classes other than SavableState, then a
save_vbase_state(StateOut&) member must also be
provided.


    
 
  •  \ref stateex
 
  •  \ref stateexin
 
  •  \ref stateexvin
 
  •  \ref stateexpoint
 
  •  \ref stateexsmart
 
  •  \ref stateexdata



\section stateex Simple Example

Here is a simple example of the specification of a client, C,
of SavableState:

class C: virtual public SavableState {
  private:
    int i;
  public:
    C(StateIn&);
    void save_data_state(StateOut&);
};



Here is the implementation for the above:

static ClassDesc C_cd(typeid(C),"C",1,"virtual public SavableState",
                      0, 0, create);
void C::save_data_state(StateOut&so) {
  so.put(i);
}
C::C(StateIn&si): SavableState(si) {
  si.get(i);
}



\section stateexin Example with Inheritance

Here is an example of the specification of C,
where C nonvirtually inherits from another
SavableState derivative:

class C: public B {
  private:
    int i;
  public:
    C(StateIn&);
    void save_data_state(StateOut&);
};



Here is the implementation for the above:

static ClassDesc C_cd(typeid(C),"C",1,"public B",
                      0, 0, create);
void C::save_data_state(StateOut&so) {
  B::save_data_state(so);
  so.put(i);
}
C::C(StateIn&si): SavableState(si), B(si)  {
  si.get(i);
}



Note that B (or one of its parents) virtually inherits from
SavableState, so the StateIn constructor for SavableState is
called explicitly from the class C constructor.

\section stateexvin Example with Virtual and Nonvirtual Inheritance

Here is an example of the specification of C,
where C nonvirtually inherits from another client of
SavableState as well as virtually inherits from a client
of SavableState:

class C: public B,
         virtual public E {
  private:
    int i;
  public:
    C(StateIn&);
    void save_vbase_state(StateOut&);
    void save_data_state(StateOut&);
  };



In this case a save_vbase_state member is required since virtual
base classes besides SavableState exist.  This member function
must save the virtual base classes in the same order that virtual
base classes are initialized in constructors.  Virtual base
classes are initialized before all other base classes in a depth
first, left to right transversal of the directed acyclic graph of
parent classes.  In this example, B and E inherit virtually
from SavableState.  Here is the implementation:

static ClassDesc C_cd(typeid(C),"C",1,"public B, virtual public E",
                      0, 0, create);
void C::save_vbase_state(StateOut&sio) {
  SavableState::save_data_state(so);
  E::save_data_state(sio);
}
void C::save_data_state(StateOut&so) {
  B::save_parent_state(so);
  so.put(i);
}
C::C(StateIn&si): SavableState(si), B(si), E(si) {
  si.get(i);
}



\section stateexpoint Example with Pointers to SavableStates

Here is an example where C has data members which are
pointers to derivatives of SavableState:

class C: virtual public SavableState {
  private:
    A* ap; // A is also a SavableState
  public:
    C(StateIn&);
    void save_data_state(StateOut&);
  };



Here is the implementation for the above:

static ClassDesc C_cd(typeid(C),"C",1,"virtual public SavableState",
                      0, 0, create);
void C::save_data_state(StateOut&so) {
  SavableState::save_state(ap,so);
}
C::C(StateIn&si): SavableState(si) {
  ap = dynamic_cast(SavableState::restore_state(si));
}



\section stateexsmart Example with Smart Pointers to SavableStates

Here is an example where C has data members which are
smart pointers to derivatives of SavableState:

class C: virtual public SavableState {
  private:
    Ref a; // A is also a SavableState
  public:
    C(StateIn&);
    void save_data_state(StateOut&);
};



Here is the implementation for the above:

static ClassDesc C_cd(typeid(C),"C",1,"virtual public SavableState",
                      0, 0, create);
void C::save_data_state(StateOut&so) {
  SavableState::save_state(a.pointer(),so);
}
C::C(StateIn&si): SavableState(si) {
  a << SavableState::restore_state(so);
}



\section stateexdata Example with Pointers to Data

Here is an example where C has data members which are
pointers to data:

class C: virtual public SavableState {
  private:
    int vecsize;
    double *vec;
    int n1;
    int n2;
    double **array;
  public:
    C(StateIn&);
    void save_data_state(StateOut&);
};



Here is the implementation for the above:

static ClassDesc C_cd(typeid(C),"C",1,"virtual public SavableState",
                      0, 0, create);
void C::save_data_state(StateOut&so) {
  so.put(vecsize);
  so.put_array_double(vec,vecsize);

  so.put(n1);
  so.put(n2);
  for (int i=0; i

*/
mpqc-2.3.1/src/lib/util/state/state.h0000644001335200001440000001026107452522327016765 0ustar  cljanssusers//
// state.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_state_state_h
#define _util_state_state_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

namespace sc {

class StateIn;
class StateOut;
class TranslateDataIn;
class TranslateDataOut;

/** Base class for objects that can save/restore state.
 */
class SavableState: public DescribedClass {
  protected:
    SavableState();
    SavableState(const SavableState&);
#ifndef __GNUC__
  public:
#endif
    SavableState& operator=(const SavableState&);
  public:
    virtual ~SavableState();

    // save functions

    /** Save the state of the object as specified by the
        StateOut object.  This routine saves the state
        of the object (which includes the nonvirtual bases),
        the virtual bases, and type information.  The default
        implementation should be adequate. */
    void save_state(StateOut&);

    // Like save_state(StateOut&), but will handle null pointers correctly.
    static void save_state(SavableState*s, StateOut&);

    /** This can be used for saving state when the exact type of
        the object is known for both the save and the restore.  To
        restore objects saved in this way the user must directly
        invoke the object's StateIn& constructor. */
    void save_object_state(StateOut&);

    /** Save the virtual bases for the object.
        This must be done in the same order that the ctor
        initializes the virtual bases.  This does not include
        the DescribedClass and SavableState virtual base classes.
        This must be implemented by the user if the class has other
        virtual bases.  (These virtual bases must come after
        SavableState, if SavableState is virtual.) */
    virtual void save_vbase_state(StateOut&);

    /** Save the base classes (with save_data_state) and the members in the
        same order that the StateIn CTOR initializes them.  This must be
        implemented by the derived class if the class has data. */
    virtual void save_data_state(StateOut&);

    // restore functions

    /** Restores objects saved with save_state.  The
        exact type of the next object in si can be any
        type publically derived from the SavableState.
        Derived classes implement a similar static function that
        returns a pointer to the derived class.  If the objectname is
        given the directory will be consulted to find and restore
        that object. */
    static SavableState* restore_state(StateIn& si);
    /** Like restore_state, but keyword is used to override
        values while restoring. */
    static SavableState* key_restore_state(StateIn& si,
                                           const char *keyword);
    static SavableState* dir_restore_state(StateIn& si,
                                           const char *objectname,
                                           const char *keyword = 0);

  protected:

    /** Each derived class StateIn CTOR handles the restore corresponding
        to calling save_object_state, save_vbase_state, and save_data_state
        listed above.  All derived class StateIn& constructors must invoke
        the SavableState(StateIn&) constructor. */
    SavableState(StateIn&);
  };

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/state/state_bin.cc0000644001335200001440000001134307452522327017755 0ustar  cljanssusers//
// state_bin.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 

using namespace std;
using namespace sc;

#define DEBUG 0

static ClassDesc StateOutBin_cd(
    typeid(StateOutBin),"StateOutBin",1,"public StateOutFile");

StateOutBin::StateOutBin() :
  StateOutFile()
{
  file_position_ = 0;
}

StateOutBin::StateOutBin(ostream& s):
  StateOutFile(s)
{
  file_position_ = 0;
  // needed here since only StateOutFile::open has been called so far
  put_header();
}

StateOutBin::StateOutBin(const char *path) :
  StateOutFile(path)
{
  file_position_ = 0;
  // needed here since only StateOutFile::open has been called so far
  put_header();
}

StateOutBin::~StateOutBin()
{
  // must close here since close() is overridden in this class
  close();
}

int
StateOutBin::open(const char *f)
{
  int r = StateOutFile::open(f);
  put_header();
  return r;
}

void
StateOutBin::close()
{
  if (buf_ && use_directory()) {
      int dir_loc = tell();
      seek(dir_loc_loc_);
      put_array_int(&dir_loc,1);
      seek(dir_loc);
      put_directory();
    }

  StateOutFile::close();
}

int
StateOutBin::tell()
{
  return file_position_;
}

void
StateOutBin::seek(int loc)
{
  file_position_ = loc;
#if defined(HAVE_PUBSEEKOFF)
  buf_->pubseekoff(loc,ios::beg,ios::out);
#elif defined(HAVE_SEEKOFF)
  buf_->seekoff(loc,ios::beg,ios::out);
#endif
}

int
StateOutBin::seekable()
{
#if defined(HAVE_PUBSEEKOFF) || defined(HAVE_SEEKOFF)
  return 1;
#else
  return 0;
#endif
}

int
StateOutBin::use_directory()
{
  return seekable();
}

////////////////////////////////////////////////////////////////

static ClassDesc StateInBin_cd(typeid(StateInBin),
                               "StateInBin",1,"public StateInFile",
                               0, create);

StateInBin::StateInBin() :
  StateInFile()
{
  file_position_ = 0;
}

StateInBin::StateInBin(istream& s) :
  StateInFile(s)
{
  file_position_ = 0;
  get_header();
  find_and_get_directory();
}

StateInBin::StateInBin(const char *path) :
  StateInFile(path)
{
  file_position_ = 0;
  get_header();
  find_and_get_directory();
}

StateInBin::StateInBin(const Ref &keyval)
{
  char *path = keyval->pcharvalue("file");
  if (!path) {
      ExEnv::errn() << "StateInBin(const Ref&): no path given" << endl;
    }
  open(path);
  delete[] path;
}

StateInBin::~StateInBin()
{
}

int
StateInBin::open(const char *f)
{
  file_position_ = 0;
  int r = StateInFile::open(f);
  get_header();
  find_and_get_directory();
  return r;
}

int
StateInBin::tell()
{
  return file_position_;
}

void
StateInBin::seek(int loc)
{
  file_position_ = loc;
#if defined(HAVE_PUBSEEKOFF)
  buf_->pubseekoff(loc,ios::beg,ios::in);
#elif defined(HAVE_SEEKOFF)
  buf_->seekoff(loc,ios::beg,ios::in);
#endif
}

int
StateInBin::seekable()
{
#if defined(HAVE_PUBSEEKOFF) || defined(HAVE_SEEKOFF)
  return 1;
#else
  return 0;
#endif
}

int
StateInBin::use_directory()
{
  return seekable();
}

////////////////////////////////////////////////////////////////

int StateOutBin::put_array_void(const void*p,int size)
{
  if (buf_->sputn((const char *)p,size) != size) {
      ExEnv::errn() << "StateOutBin::put_array_void: failed" << endl;
      abort();
    }
  file_position_ += size;
  return size;
}

int StateInBin::get_array_void(void*p,int size)
{
  if (buf_->sgetn((char*)p,size) != size) {
      ExEnv::errn() << "StateInBin::get_array_void: failed" << endl;
      abort();
    }
#if DEBUG
  ExEnv::outn() << "Read " << size << " bytes: ";
  for (int i=0; i
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_state_state_bin_h
#define _util_state_state_bin_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

namespace sc {

/** Save state to a binary file.
 */
class StateOutBin: public StateOutFile {
  private:
    int file_position_;
    // do not allow copy constructor or assignment
    StateOutBin(const StateOutBin&);
    void operator=(const StateOutBin&);
    /** This cannot be overridden, since it is called
        by this classes ctor (implicitly, through put_header()).
        This goes for some other members too. */
    int put_array_void(const void*,int);
  public:
    StateOutBin();
    StateOutBin(std::ostream&);
    StateOutBin(const char *);
    ~StateOutBin();

    int open(const char *name);
    void close();

    int use_directory();

    int tell();
    void seek(int loc);
    int seekable();
  };

/** Read objects written with StateOutBin.
 */
class StateInBin: public StateInFile {
  private:
    int file_position_;
    // do not allow copy constructor or assignment
    StateInBin(const StateInBin&);
    void operator=(const StateInBin&);
    /** These cannot be overridden, since they are called
        by this classes ctor (implicitly, through get_header()).
        This goes for other some members too. */
    int get_array_void(void*,int);
  public:
    StateInBin();
    StateInBin(const Ref &);
    StateInBin(std::istream&);
    StateInBin(const char *);
    ~StateInBin();

    int open(const char *name);

    int use_directory();

    int tell();
    void seek(int loc);
    int seekable();
  };

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/state/state_file.cc0000644001335200001440000000605407452522327020127 0ustar  cljanssusers//
// state_file.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 

using namespace std;
using namespace sc;

static ClassDesc StateOutFile_cd(
    typeid(StateOutFile),"StateOutFile",1,"public StateOut");

StateOutFile::StateOutFile() :
  opened_(0), buf_(ExEnv::outn().rdbuf())
{
}

StateOutFile::StateOutFile(ostream& s) :
  opened_(0), buf_(s.rdbuf())
{
}

StateOutFile::StateOutFile(const char * path)
{
  opened_ = 0;
  open(path);
}

StateOutFile::~StateOutFile()
{
  close();
}

void StateOutFile::flush()
{
  // ostream needed due to out-of-date streambuf implementations
  ostream o(buf_);
  o.flush();
}
void StateOutFile::close()
{
  if(opened_) delete buf_;
  opened_=0; buf_=0;

  classidmap_.clear();
  nextclassid_=0;

  ps_.clear();
  next_object_number_ = 1;
}

int StateOutFile::open(const char *path)
{
  if (opened_) close();

  filebuf *fbuf = new filebuf();
  fbuf->open(path, ios::out);
  if (!fbuf->is_open()) {
      ExEnv::errn() << "ERROR: StateOutFile: problems opening " << path << endl;
      abort();
    }
  buf_ = fbuf;

  opened_ = 1;
  return 0;
}

////////////////////////////////////

static ClassDesc StateInFile_cd(
    typeid(StateInFile),"StateInFile",1,"public StateIn");

StateInFile::StateInFile() :
  opened_(0), buf_(cin.rdbuf())
{
}

StateInFile::StateInFile(istream& s) :
  opened_(0), buf_(s.rdbuf())
{
}

StateInFile::StateInFile(const char * path)
{
  opened_ = 0;
  open(path);
}

StateInFile::~StateInFile()
{
  close();
}

void StateInFile::close()
{
  if(opened_) delete buf_;
  opened_=0; buf_=0;

  classidmap_.clear();
  nextclassid_ = 0;
  classdatamap_.clear();
  ps_.clear();
}

int StateInFile::open(const char *path)
{
  if (opened_) close();

  filebuf *fbuf = new filebuf();
  fbuf->open(path, ios::in);
  if (!fbuf->is_open()) {
      ExEnv::errn() << "ERROR: StateInFile: problems opening " << path << endl;
      abort();
    }
  buf_ = fbuf;

  opened_ = 1;
  return 0;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/state/state_file.h0000644001335200001440000000542707452522327017774 0ustar  cljanssusers//
// state_file.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_state_state_file_h
#define _util_state_state_file_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 
#include 

#include 
#include 
#include 

namespace sc {

/** Writes state information to files.
 */
class StateOutFile: public StateOut {
  private:
    // do not allow copy constructor or assignment
    StateOutFile(const StateOutFile&);
    void operator=(const StateOutFile&);
  protected:
    int opened_;
    std::streambuf *buf_;
  public:
    /// State information will be written to ExEnv::outn().
    StateOutFile();
    /// State information will be written to s.
    StateOutFile(std::ostream& s);
    /// State information will be written to name.
    StateOutFile(const char *name);

    ~StateOutFile();

    /// State information will be written to name.
    virtual int open(const char *name);
    /// Flush the output stream.
    virtual void flush();
    /// Close the output stream.
    virtual void close();
  };

/** Reads state information from a file.
 */
class StateInFile: public StateIn {
  private:
    // do not allow copy constructor or assignment
    StateInFile(const StateInFile&);
    void operator=(const StateInFile&);
  protected:
    int opened_;
    std::streambuf *buf_;
  public:
    /// State information will be obtained from cin.
    StateInFile();
    /// State information will be obtained from fp.
    StateInFile(std::istream& s);
    /// State information will be obtained from name.
    StateInFile(const char *name);

    ~StateInFile();

    /// State information will be obtained from name.
    virtual int open(const char *name);
    /// Close the output file.
    virtual void close();
  };

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/state/state_text.cc0000644001335200001440000003334407551355735020205 0ustar  cljanssusers//
// state_text.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 

#include 

using namespace std;
using namespace sc;

static ClassDesc StateOutText_cd(
    typeid(StateOutText),"StateOutText",1,"public StateOutFile");

StateOutText::StateOutText() :
  StateOutFile(),
  no_newline_(0),
  no_array_(0)
{
}

StateOutText::StateOutText(ostream&s) :
  StateOutFile(s),
  no_newline_(0),
  no_array_(0)
{
}

StateOutText::StateOutText(const char *path) :
  StateOutFile(path),
  no_newline_(0),
  no_array_(0)
{
}

StateOutText::~StateOutText()
{
}

static ClassDesc StateInText_cd(typeid(StateInText),
                                "StateInText",1,"public StateInFile",
                                0, create);

StateInText::StateInText() :
  StateInFile(),
  newlines_(0),
  no_newline_(0),
  no_array_(0)
{
}

StateInText::StateInText(istream& s) :
  StateInFile(s),
  newlines_(0),
  no_newline_(0),
  no_array_(0)
{
}

StateInText::StateInText(const char *path) :
  StateInFile(path),
  newlines_(0),
  no_newline_(0),
  no_array_(0)
{
}

StateInText::StateInText(const Ref &keyval):
  newlines_(0),
  no_newline_(0),
  no_array_(0)
{
  char *path = keyval->pcharvalue("file");
  if (!path) {
      ExEnv::errn() << "StateInText(const Ref&): no path given" << endl;
    }
  open(path);
  delete[] path;
}

StateInText::~StateInText()
{
}

///////////////////////////////////////////////////////////////////////

// no_newline() and its associated no_newline_ variable
// are used to omit the next newline generated by newline() in
// the input/output stream
void
StateOutText::no_newline()
{
  no_newline_ = 1;
}
void
StateOutText::no_array()
{
  no_array_ = 1;
}
void
StateInText::no_newline()
{
  no_newline_ = 1;
}
void
StateInText::no_array()
{
  no_array_ = 1;
}

///////////////////////////////////////////////////////////////////////

int
StateInText::read(char*s)
{
  istream in(buf_);
  in >> s;
  if (in.fail()) {
      ExEnv::errn() << "StateInText::read(char*): failed" << endl;
      abort();
    }
  return strlen(s)+1;
}

int
StateInText::read(unsigned int&i)
{
  istream in(buf_);
  in >> i;
  if (in.fail()) {
      ExEnv::errn() << "StateInText::read(unsigned int&): failed\n" << endl;
      abort();
    }
  return (sizeof(int));
}

int
StateInText::read(int&i)
{
  istream in(buf_);
  in >> i;
  if (in.fail()) {
      ExEnv::errn() << "StateInText::read(int&): failed\n" << endl;
      abort();
    }
  return (sizeof(int));
}

int
StateInText::read(float&f)
{
  istream in(buf_);
  in >> f;
  if (in.fail()) {
      ExEnv::errn() << "StateInText::read(float&): failed" << endl;
      abort();
    }
  return sizeof(float);
}

int
StateInText::read(double&d)
{
  istream in(buf_);
  in >> d;
  if (in.fail()) {
      ExEnv::errn() << "StateInText::read(double&): failed" << endl;
      abort();
    }
  return sizeof(double);
}

void
StateInText::abort()
{
  ExEnv::errn() << "StateInText aborting at line " << newlines_+1 << " in the input"
       << endl;
  ::abort();
}


///////////////////////////////////////////////////////////////////////

int StateOutText::put(const ClassDesc*cd)
{
  ostream out(buf_);
  //
  // write out parent info
  if (classidmap_.find((ClassDesc*)cd) == classidmap_.end()) {
      putparents(cd);
      out << " version of class " << cd->name()
          << " is " << cd->version() << endl;
      out.flush();
      classidmap_[(ClassDesc*)cd] = nextclassid_++;
    }
  out << "object of class " << cd->name() << " being written" << endl;
  out.flush();
  return 0;
  }
int
StateOutText::putparents(const ClassDesc*cd)
{
  ostream out(buf_);
  const ParentClasses& parents = cd->parents();

  for (int i=0; iname()
              << " is " << tmp->version() << endl;
          out.flush();
          classidmap_[tmp] = nextclassid_++;
        }
    }
  return 0;
}
int StateInText::get(const ClassDesc**cd)
{
  istream in(buf_);
  const int line_length = 512;
  char line[line_length];

  // if a list of class descriptors exists then read it in
  
  in.getline(line,line_length); newlines_++;
  while (strncmp(line,"object",6)) {
      char name[line_length];
      int version;
      sscanf(line," version of class %s is %d\n",
             name,
             &version);
      ClassDesc* tmp = ClassDesc::name_to_class_desc(name);
      // save the class descriptor and the version
      int classid = nextclassid_++;
      classidmap_[tmp] = classid;
      StateClassData classdat(version,tmp);
      classdatamap_[classid] = classdat;
      in.getline(line,line_length); newlines_++;
    }

  // get the class name for the object
  char classname[line_length];
  sscanf(line,"object of class %s being written\n", classname);

  // convert the class id into the class descriptor
  *cd = ClassDesc::name_to_class_desc(classname);
  
  return 0;
}

int StateOutText::put(char r)
{
  no_array();
  return StateOut::put(r);
}
int StateInText::get(char&r, const char *key)
{
  no_array();
  return StateIn::get(r,key);
}

int StateOutText::put(unsigned int r)
{
  no_array();
  return StateOut::put(r);
}
int StateInText::get(unsigned int&r, const char *key)
{
  no_array();
  return StateIn::get(r,key);
}

int StateOutText::put(int r)
{
  no_array();
  return StateOut::put(r);
}
int StateInText::get(int&r, const char *key)
{
  no_array();
  return StateIn::get(r,key);
}

int StateOutText::put(float r)
{
  no_array();
  return StateOut::put(r);
}
int StateInText::get(float&r, const char *key)
{
  no_array();
  return StateIn::get(r,key);
}

int StateOutText::put(double r)
{
  no_array();
  return StateOut::put(r);
}
int StateInText::get(double&r, const char *key)
{
  no_array();
  return StateIn::get(r,key);
}

int StateOutText::put(const char*d,int n)
{
  return StateOut::put(d,n);
}
int StateInText::get(char*&r)
{
  return StateIn::get(r);
}
int StateOutText::put(const unsigned int*d,int n)
{
  return StateOut::put(d,n);
}
int StateInText::get(unsigned int*&r)
{
  return StateIn::get(r);
}
int StateOutText::put(const int*d,int n)
{
  return StateOut::put(d,n);
}
int StateInText::get(int*&r)
{
  return StateIn::get(r);
}
int StateOutText::put(const float*d,int n)
{
  return StateOut::put(d,n);
}
int StateInText::get(float*&r)
{
  return StateIn::get(r);
}
int StateOutText::put(const double*d,int n)
{
  return StateOut::put(d,n);
}
int StateInText::get(double*&r)
{
  return StateIn::get(r);
}

int StateOutText::putobject(const Ref &p)
{
  ostream out(buf_);
  int r=0;
  if (p.null()) {
      out << "reference to null" << endl;
      out.flush();
    }
  else {
      std::map,StateOutData>::iterator ind = ps_.find(p);
      if (ind == ps_.end() || copy_references_) {
          // object has not been written yet
          StateOutData dp;
          dp.num = next_object_number_++;
          out << "writing object " << dp.num << endl;
          out.flush();
          const ClassDesc *cd = p->class_desc();
          put(cd);
          out.flush();
          dp.type = classidmap_[(ClassDesc*)cd];
          if (!copy_references_) ps_[p] = dp;
          have_classdesc();
          p->save_vbase_state(*this);
          p->save_data_state(*this);
        }
      else {
          out << "reference to object " << ind->second.num << endl;
          out.flush();
        }
    }
  return r;
}
int StateInText::getobject(Ref &p)
{
  istream in(buf_);
  const int line_length = 512;
  char line[line_length];

  in.getline(line,line_length);
  newlines_++;

  if (!strcmp("reference to null",line)) {
      p = 0;
    }
  else if (!strncmp("writing",line,7)) {
      int refnum;
      sscanf(line,"writing object %d",&refnum);
      const ClassDesc *cd;
      get(&cd);
      have_classdesc();
      nextobject(refnum);
      DescribedClass *dc = cd->create(*this);
      p = dynamic_cast(dc);
    }
  else if (!strncmp("reference",line,9)) {
      int refnum;
      sscanf(line,"reference to object %d",&refnum);
      p = ps_[refnum].ptr;
    }
  else {
      ExEnv::errn() << "StateInText: couldn't find a reference object" << endl;
      abort();
    }

  return 0;
}

void
StateOutText::start_array()
{
  ostream out(buf_);
  if (!no_array_) { out.put(' '); out.put('<'); }
}
void
StateInText::start_array()
{
  istream in(buf_);
  if (!no_array_) {
      if (in.get() != ' ' || in.get() != '<') {
          ExEnv::errn() << "StateInText: expected a \" <\"" << endl;
          abort();
        }
    }
}

void
StateOutText::end_array()
{
  ostream out(buf_);
  if (!no_array_) {
      out.put(' '); out.put('>');
    }
  else {
      no_array_ = 0;
    }
}
void
StateInText::end_array()
{
  istream in(buf_);
  if (!no_array_) {
      if (in.get() != ' ' || in.get() != '>') {
          ExEnv::errn() << "StateInText: expected a \"> \"" << endl;
          abort();
        }
    }
  else {
      no_array_ = 0;
    }
}

void
StateOutText::newline()
{
  ostream out(buf_);
  if (no_newline_) {
      no_newline_ = 0;
      return;
    }
  out << endl;
  out.flush();
}
void
StateInText::newline()
{
  istream in(buf_);
  if (no_newline_) {
      no_newline_ = 0;
      return;
    }
  if (in.get() != '\n') {
      ExEnv::errn() << "StateInText: expected newline" << endl;
      abort();
    }
  newlines_++;
}

///////////////////////////////////////////////////////////////////////

int StateOutText::putstring(const char*s)
{
  int r = 0;
  if (s) {
      int size = strlen(s);
      no_newline(); r += put(size);
      if (size) {
          r += put_array_char(s,size);
        }
    }
  else {
      r += put((int)0);
    }
  return r;
}
int StateInText::getstring(char*&s)
{
  int r = 0;
  int size;
  no_newline(); r += get(size);
  if (size) {
      s = new char[size+1];
      s[size] = '\0';
      if (size) {
          r += get_array_char(s,size);
        }
    }
  else {
      s = 0;
    }
  return r;
}

///////////////////////////////////////////////////////////////////////

int StateOutText::put_array_char(const char*d,int size)
{
  ostream out(buf_);
  start_array();
  int nwrit=size+1;
  for (int i=0; i
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_state_state_text_h
#define _util_state_state_text_h

#ifdef __GNUC__
#pragma interface
#endif

#include 

namespace sc {

/** Writes out state information in an almost human readable format.

 StateOutText is intended for debugging only.  The state information can
 read in again with StateInText.
 */
class StateOutText: public StateOutFile {
  private:
    // do not allow copy constructor or assignment
    StateOutText(const StateOutText&);
    void operator=(const StateOutText&);
  protected:
    int no_newline_;
    int no_array_;
    void no_newline();
    void no_array();
    void newline();
    void start_array();
    void end_array();
    int putobject(const Ref &);
    int putparents(const ClassDesc*);
  public:
    StateOutText();
    StateOutText(std::ostream& s);
    StateOutText(const char *);
    ~StateOutText();
    int putstring(const char*);
    int put_array_char(const char*,int);
    int put_array_uint(const unsigned int*,int);
    int put_array_int(const int*,int);
    int put_array_float(const float*,int);
    int put_array_double(const double*,int);
    int put(const ClassDesc*);
    int put(char r);
    int put(unsigned int r);
    int put(int r);
    int put(float r);
    int put(double r);
    int put(const char*,int);
    int put(const unsigned int*,int);
    int put(const int*,int);
    int put(const float*,int);
    int put(const double*,int);
  };

/** Reads state information written with StateOutText.
 */
class StateInText: public StateInFile {
  private:
    // do not allow copy constructor or assignment
    StateInText(const StateInText&);
    void operator=(const StateInText&);
  protected:
    int newlines_;
    int no_newline_;
    int no_array_;
    void no_newline();
    void no_array();

    int read(char*);
    int read(unsigned int&);
    int read(int&);
    int read(float&);
    int read(double&);
    void newline();
    void start_array();
    void end_array();
    int  getobject(Ref &);

    void abort();
  public:
    StateInText();
    StateInText(std::istream& s);
    StateInText(const char *);
    StateInText(const Ref &);
    ~StateInText();
    int getstring(char*&);
    int get_array_char(char*,int);
    int get_array_uint(unsigned int*,int);
    int get_array_int(int*,int);
    int get_array_float(float*,int);
    int get_array_double(double*,int);
    int get(const ClassDesc**);
    int get(char&r, const char *key = 0);
    int get(unsigned int&r, const char *key = 0);
    int get(int&r, const char *key = 0);
    int get(float&r, const char *key = 0);
    int get(double&r, const char *key = 0);
    int get(char*&);
    int get(unsigned int*&);
    int get(int*&);
    int get(float*&);
    int get(double*&);
  };

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/state/statein.cc0000644001335200001440000004223110171557670017455 0ustar  cljanssusers//
// statein.cc
//
// Copyright (C) 1998 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 
#include 
#include 
#include 

using namespace std;
using namespace sc;

#define DEBUG 0

static ClassDesc StateIn_cd(
    typeid(StateIn),"StateIn",1,"public DescribedClass");

StateIn::StateIn(const StateIn&)
{
  ExEnv::errn() << "StateIn: private copy ctor called???" << endl;
  abort();
}

void
StateIn::operator=(const StateIn&)
{
  ExEnv::errn() << "StateIn: private assignment called???" << endl;
  abort();
}

StateIn::StateIn() :
  have_cd_(0),
  translate_(new TranslateDataIn(this, new TranslateDataBigEndian)),
  expected_object_num_(0),
  nextclassid_(0),
  node_to_node_(0)
{
  key_[0] = '\0';
  keylength_ = 0;
}

StateIn::~StateIn()
{
  delete translate_;
}

int
StateIn::push_key(const char *keyword)
{
  if (!keyword || override_.null()) return keylength_;

  int length = strlen(keyword);
  if (keylength_ + length + 1 >= KeyVal::MaxKeywordLength) {
      ExEnv::errn() << "StateIn: KeyVal::MaxKeywordLength exceeded" << endl;
      abort();
    }
  int old_keylength = keylength_;
  if (keylength_) key_[keylength_++] = ':';
  char *tmp = &key_[keylength_];
  for (int i=0; iget(p,size);
}

int
StateIn::get_array_uint(unsigned int*p,int size)
{
  return translate_->get(p,size);
}

int
StateIn::get_array_int(int*p,int size)
{
  return translate_->get(p,size);
}

int
StateIn::get_array_float(float*p,int size)
{
  return translate_->get(p,size);
}

int
StateIn::get_array_double(double*p,int size)
{
  return translate_->get(p,size);
}

int
StateIn::get(char&r, const char *keyword)
{
  int n = get_array_char(&r,1);
  if (keyword && override().nonnull()) {
      int p = push_key(keyword);
      char roverride = override()->charvalue(key());
      if (override()->error() == KeyVal::OK) {
          ExEnv::out0() << indent << "overriding \"" << key()
                       << "\": " << r << " -> " << roverride << endl;
          r = roverride;
        }
      pop_key(p);
    }
  return n;
}

int
StateIn::get(unsigned int&r, const char *keyword)
{
  int n = get_array_uint(&r,1);
  if (keyword && override().nonnull()) {
      int p = push_key(keyword);
      int roverride = override()->intvalue(key());
      if (override()->error() == KeyVal::OK) {
          ExEnv::out0() << indent << "overriding \"" << key()
                       << "\": " << r << " -> " << roverride << endl;
          r = roverride;
        }
      pop_key(p);
    }
  return n;
}

int
StateIn::get(int&r, const char *keyword)
{
  int n = get_array_int(&r,1);
  if (keyword && override().nonnull()) {
      int p = push_key(keyword);
      int roverride = override()->intvalue(key());
      if (override()->error() == KeyVal::OK) {
          ExEnv::out0() << indent << "overriding \"" << key()
                       << "\": " << r << " -> " << roverride << endl;
          r = roverride;
        }
      pop_key(p);
    }
  return n;
}

int
StateIn::get(bool&r, const char *keyword)
{
  int b;
  int n = get(b,keyword);
  r = b;
  return n;
}

int
StateIn::get(float&r, const char *keyword)
{
  int n = get_array_float(&r,1);
  if (keyword && override().nonnull()) {
      int p = push_key(keyword);
      float roverride = override()->floatvalue(key());
      if (override()->error() == KeyVal::OK) {
          ExEnv::out0() << indent << "overriding \"" << key()
                       << "\": " << r << " -> " << roverride << endl;
          r = roverride;
        }
      pop_key(p);
    }
  return n;
}

int
StateIn::get(double&r, const char *keyword)
{
  int n = get_array_double(&r,1);
  if (keyword && override().nonnull()) {
      int p = push_key(keyword);
      double roverride = override()->doublevalue(key());
      if (override()->error() == KeyVal::OK) {
          ExEnv::out0() << indent << "overriding \"" << key()
                       << "\": " << r << " -> " << roverride << endl;
          r = roverride;
        }
      pop_key(p);
    }
  return n;
}

int
StateIn::get_array_void(void*p,int s)
{
  ExEnv::errn() << "StateIn::get_array_void(void*p,int s) "
       << "is a derived class responsiblility" << endl
       << "  exact type is \"" << class_name() << "\"" << endl;
  abort();
  return -1;
}

void
StateIn::get_directory()
{
  int i, length;

  // read the type information
#if DEBUG
  ExEnv::outn() << "Directory length location = " << tell() << endl;
#endif
  get(length);
#if DEBUG
  ExEnv::outn() << "Directory length = " << length << endl;
  ExEnv::outn() << "Directory entries location = " << tell() << endl;
#endif
  for (i=0; i::iterator i=ps_.begin(); i!=ps_.end();
           i++,ii++) {
          const StateInData &num(i->second);
          const char *classname = classdatamap_[num.type].name;
          o << indent
            << "object " << ii
            << " at offset " << num.offset
            << " is of type " << classname
            << endl;
        }
    }
  else {
      int ntot = 0;
      for (std::map::iterator i=classdatamap_.begin();
           i!=classdatamap_.end(); i++) {
          StateClassData &dat = i->second;
          if (dat.ninstance > 0) {
              o << indent << dat.ninstance
                << " "
                << dat.name
                << endl;
              ntot += dat.ninstance;
            }
        }
      o << indent << "total of " << ntot << endl;
    }
}

int
StateIn::dir_getobject(Ref &p, const char *name)
{
  int r=0;

  p = 0;

  if (!has_directory()) {
      ExEnv::errn() << "ERROR: StateIn: no directory to get object from" << endl;
      abort();
    }

  if (!seekable()) {
      ExEnv::errn() << "ERROR: StateIn: cannot get object because cannot seek" << endl;
      abort();
    }

  // find the class name and/or object number
  const char *colon = ::strrchr(name,':');
  int number = 1;
  char *classname = 0;
  if (colon == 0) {
      if (isdigit(*name)) number = atoi(name);
      else classname = strcpy(new char[strlen(name)+1], name);
    }
  else {
      number = atoi(&colon[1]);
      classname = strcpy(new char[strlen(name)+1], name);
      *strrchr(classname,':') = '\0';
    }

  const ClassDesc *cd = 0;
  if (classname) {
      cd = ClassDesc::name_to_class_desc(classname);
      if (!cd) {
          ExEnv::errn() << "ERROR: StateIn: class " << classname << " unknown" << endl;
          abort();
        }
      delete[] classname;
    }

  int classid;
  if (cd) classid = classidmap_[(ClassDesc*)cd];
  else classid = -1;

  std::map::iterator i;
  int nfound = 0;
  for (i=ps_.begin(); i!=ps_.end(); i++) {
      if (classid == -1 || i->second.type == classid) nfound++;
      if (nfound == number) {
          if (i->second.ptr.nonnull()) {
              p = i->second.ptr;
            }
          else {
              seek(i->second.offset);
              r += getobject(p);
            }
          return r;
        }
    }

  return r;
}

int
StateIn::getobject(Ref &p)
{
  int use_dir = use_directory();
  int r=0;
  int refnum;
  int original_loc=0;
  if (use_dir) original_loc = tell();
  int size_refnum;
  r += (size_refnum = get(refnum));
  if (refnum == 0) {
      // reference to null
#if DEBUG
      ExEnv::outn() << indent << "getting null object" << endl;
#endif
      p = 0;
    }
  else {
#if DEBUG
      ExEnv::outn() << indent << "getting object number " << setw(2)
                   << refnum << endl;
      ExEnv::outn() << incindent;
#endif
      std::map::iterator ind = ps_.find(refnum);
      if (ind == ps_.end() && use_dir) {
          ExEnv::errn() << "ERROR: StateIn: directory missing object number "
               << refnum << endl;
          abort();
        }
      if (ind == ps_.end() || ind->second.ptr.null()) {
#if DEBUG
          ExEnv::outn() << indent << "reading object" << endl;
#endif
          // object has not yet been read in
          int need_seek = 0;
          if (use_dir) {
              if (original_loc != ind->second.offset) {
                  need_seek = 1;
                  original_loc = tell();
#if DEBUG
                  ExEnv::outn() << indent << "seeking to"
                       << setw(5) << ind->second.offset << endl;
#endif
                  seek(ind->second.offset);
                  int trefnum;
                  get(trefnum);
                  if (trefnum != refnum) {
                      ExEnv::errn() << "StateIn: didn't find expected reference"<create(*this);
          p = dynamic_cast(dc);
          if (use_dir) {
              ind->second.ptr = p;
              if (need_seek) seek(original_loc);
            }
#if DEBUG
          ExEnv::outn() << indent << "got object with type = "
               << p->class_name() << endl;
#endif
        }
      else {
          // object already exists
          p = ind->second.ptr;
#if DEBUG
          ExEnv::outn() << indent << "object already existed, type = "
               << p->class_name() << endl;
          ExEnv::outn() << indent
               << "  use_dir = " << use_dir
               << " tell() = " << setw(5) << tell()
               << " offset = " << setw(5) << ind->second.offset
               << " size_refnum = " << setw(1) << size_refnum
               << endl;
#endif
          if (use_dir && tell() - size_refnum == ind->second.offset) {
              seek(tell() - size_refnum + ind->second.size);
#if DEBUG
              ExEnv::outn() << indent << "  seeking to "
                   << tell() - size_refnum + ind->second.offset
                   << endl;
#endif
            }
        }
#if DEBUG
      ExEnv::outn() << decindent;
#endif
    }
  return r;
}

void
StateIn::nextobject(int objnum)
{
  expected_object_num_ = objnum;
}

void
StateIn::haveobject(const Ref &p)
{
  if (expected_object_num_) {
      haveobject(expected_object_num_,p);
      expected_object_num_ = 0;
    }
}

void
StateIn::haveobject(int objnum,const Ref &p)
{
  std::map::iterator ind = ps_.find(objnum);
  if (ind == ps_.end()) {
      ps_[objnum].ptr = p;
#if DEBUG
      ExEnv::outn() << indent << "have object adding number " << objnum << endl;
#endif
    }
  else {
      ind->second.ptr = p;
#if DEBUG
      ExEnv::outn() << indent << "have object updating number " << objnum
                   << endl;
#endif
    }
}

void
StateIn::get_header()
{
  const char *magic = "\001SCSO\002";
  char tmp[7];
  get_array_char(tmp,6);
  tmp[6] = '\0';
  if (strcmp(tmp,magic)) {
      ExEnv::errn() << "StateIn: bad magic number" << endl;
      abort();
    }

  get_array_char(&format_,1);
  // switch to the new format
  if (translate_->translator()->format_code() != format_) {
      delete translate_;
      translate_ = new TranslateDataIn(this,TranslateData::vctor(format_));
    }

  get_array_int(&version_,1);

  get_array_char(userid_,9);

  get_array_int(&date_,1);

  // get the directory location
  get_array_int(&dir_loc_,1);
  if (dir_loc_ == -1) {
      ExEnv::errn() << "ERROR: StateIn: directory corrupted" << endl;
      abort();
    }
}

/////////////////////////////////////////////////////////////////////////////

StateClassData::~StateClassData()
{
  delete[] name;
}

StateClassData &
StateClassData::operator=(const StateClassData &d)
{
  version = d.version;
  classdesc = d.classdesc;
  ninstance = d.ninstance;
  if (d.name) name = strcpy(new char[strlen(d.name)+1], d.name);
  else name = 0;
  return *this;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/state/statein.h0000644001335200001440000001627410171557676017335 0ustar  cljanssusers//
// statein.h
//
// Copyright (C) 1998 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_state_statein_h
#define _util_state_statein_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 
#include 

#include 
#include 

namespace sc {

class StateInData {
  public:
    Ref ptr;
    int size;
    int type;
    int offset;

    StateInData(): size(0), type(0), offset(0) {}
};

class StateClassData {
  public:
    int version;
    char *name;
    const ClassDesc *classdesc;
    int ninstance;
  public:
    StateClassData(int v=-1, const ClassDesc *c=0, char *name=0):
      version(v), name(name), classdesc(c), ninstance(0) {}
    StateClassData(const StateClassData &d) { operator=(d); }
    ~StateClassData();
    StateClassData &operator=(const StateClassData &d);
};

/** Restores objects that derive from SavableState.
 */
class StateIn:  public DescribedClass {
    friend class SavableState;
    friend class TranslateDataIn;
  private:
    // do not allow copy constructor or assignment
    StateIn(const StateIn&);
    void operator=(const StateIn&);
    int have_cd_;
    int dir_loc_;
    char key_[KeyVal::MaxKeywordLength];
    int keylength_;
  protected:
    Ref override_;
    TranslateDataIn *translate_;
    std::map ps_;
    int expected_object_num_;
    std::map classidmap_;
    std::map classdatamap_;
    int nextclassid_;
    int node_to_node_;
    int version_;
    int date_;
    char userid_[9];
    char format_;
    virtual int get_array_void(void*,int);

    int push_key(const char *key);
    void pop_key(int n) { key_[n] = '\0'; keylength_ = n; }
    const char *key() { return key_; }

    void get_directory();
    int directory_location() const { return dir_loc_; }
    void find_and_get_directory();

    // The following members are called by friend SavableState

    /** This is used to restore an object.  It is called with the
        reference to the reference being restored.  If the data being
        restored has previously been restored, then the pointer
        being restored is set to a reference to the previously
        restored object. */
    virtual int getobject(Ref &);

    /// This restores objects that are listed in the directory.
    virtual int dir_getobject(Ref &, const char *name);

    /** When storage has been allocated during object restoration,
        this routine is called with the object reference number
        and the pointer to the new storage so getpointer
        can find the data if it is referenced again. */
    virtual void haveobject(int,const Ref &);

    /** A call to nextobject followed by havepointer(int) is equiv
        to havepointer(int,void**); */
    virtual void nextobject(int);
    virtual void haveobject(const Ref &);

    void have_classdesc() { have_cd_ = 1; }
    int need_classdesc() { int tmp = have_cd_; have_cd_ = 0; return !tmp; }

    /** This restores ClassDesc's.  It will set the
        pointer to the address of the static ClassDesc for
        the class which has the same name as the class that had
        the ClassDesc that was saved by put(const ClassDesc*). */
    virtual int get(const ClassDesc**);
  public:
    StateIn();
    virtual ~StateIn();

    /** Read in the header information.  Changes the translation
        scheme if necessary. */
    virtual void get_header();

    /** Returns the version of the ClassDesc in the persistent object
        or -1 if info on the ClassDesc doesn't exist. */
    virtual int version(const ClassDesc*);
    
    /// This restores strings saved with StateOut::putstring.
    virtual int getstring(char*&);
    
    /// This restores a std::string object.
    virtual int get(std::string&);

    /// These restore data saved with StateOut's put.  members.
    virtual int get(char&r, const char *keyword = 0);
    virtual int get(unsigned int&r, const char *keyword = 0);
    virtual int get(int&r, const char *keyword = 0);
    virtual int get(bool&r, const char *keyword = 0);
    virtual int get(float&r, const char *keyword = 0);
    virtual int get(double&r, const char *keyword = 0);
    /** These restore data saved with StateOut's put.
        members.  The data is allocated by StateIn. */
    virtual int get(char*&);
    virtual int get(unsigned int*&);
    virtual int get(int*&);
    virtual int get(float*&);
    virtual int get(double*&);
    /** These restore data saved with StateOut's put.
        members.  The data must be preallocated by the user. */
    virtual int get_array_char(char*p,int size);
    virtual int get_array_uint(unsigned int*p,int size);
    virtual int get_array_int(int*p,int size);
    virtual int get_array_float(float*p,int size);
    virtual int get_array_double(double*p,int size);

    /// Read an STL vector of data.
    template 
    int get(typename std::vector &v) {
      int l;
      int r = get(l);
      if (l) { v.resize(l); for (int i=0; i&kv) { override_ = kv; }
    /** Return the KeyVal used to override values. */
    const Ref &override() const { return override_; }
  };

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/state/stateio.h0000644001335200001440000000224607333615147017322 0ustar  cljanssusers//
// stateio.h
//
// Copyright (C) 1998 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_state_stateio_h
#define _util_state_stateio_h

#include 
#include 

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/state/stateout.cc0000644001335200001440000002322610245263023017645 0ustar  cljanssusers//
// stateout.cc
//
// Copyright (C) 1998 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include 

#include 

#include 
#include 
#ifdef HAVE_SYS_TIME_H
#include 
#endif
#ifdef HAVE_PWD_H
#include 
#endif
#ifdef HAVE_SYS_TYPES_H
#include 
#endif

#include 
#include 
#include 

using namespace std;
using namespace sc;

static ClassDesc StateOut_cd(
    typeid(StateOut),"StateOut",1,"public DescribedClass");

StateOut::StateOut() :
  have_cd_(0),
  translate_(new TranslateDataOut(this, new TranslateDataBigEndian)),
  copy_references_(0),
  next_object_number_(1),
  nextclassid_(0),
  node_to_node_(0)
{
}

StateOut::StateOut(const StateOut&)
{
  ExEnv::errn() << "StateOut: private copy ctor called???" << endl;
  abort();
}

void
StateOut::operator=(const StateOut&)
{
  ExEnv::errn() << "StateOut: private assignment called???" << endl;
  abort();
}

StateOut::~StateOut()
{
  delete translate_;
}

void
StateOut::flush()
{
}

int
StateOut::tell()
{
  return 0;
}

void
StateOut::seek(int loc)
{
}

int
StateOut::seekable()
{
  return 0;
}

int
StateOut::use_directory()
{
  return 0;
}

int
StateOut::put_array_char(const char*p,int size)
{
  return translate_->put(p,size);
}

int
StateOut::put_array_uint(const unsigned int*p,int size)
{
  return translate_->put(p,size);
}

int
StateOut::put_array_int(const int*p,int size)
{
  return translate_->put(p,size);
}

int
StateOut::put_array_float(const float*p,int size)
{
  return translate_->put(p,size);
}

int
StateOut::put_array_double(const double*p,int size)
{
  return translate_->put(p,size);
}

int StateOut::put(char r) { return put_array_char(&r,1); }
int StateOut::put(unsigned int r) { return put_array_uint(&r,1); }
int StateOut::put(bool r) { return put(int(r)); }
int StateOut::put(int r) { return put_array_int(&r,1); }
int StateOut::put(float r) { return put_array_float(&r,1); }
int StateOut::put(double r) { return put_array_double(&r,1); }
int StateOut::put(unsigned long r)
{
  if (r > INT_MAX) {
      throw LimitExceeded(
          "StateOut::put max allowed size exceeded",
          __FILE__, __LINE__, INT_MAX, r);
    }
  return put(int(r));
}

// This deletes all references to objects, so if they are output
// again, they will be written in their entirety.
void
StateOut::forget_references()
{
  ps_.clear();
}

// This deletes all references to objects, so if they are output
// again, they will be written in their entirety.  These also
// cause all future reference information to be ignored.  All
// referenced objects will be copied.
void
StateOut::copy_references()
{
  copy_references_ = 1;
}

int
StateOut::put_array_void(const void*p,int s)
{
  ExEnv::errn() << "StateOut::put_array_void(const void*p,int s) "
       << "is a derived class responsiblility" << endl
       << "  exact type is \"" << class_name() << "\"" << endl;
  abort();
  return -1;
}

void
StateOut::put_header()
{
  const char *magic = "\001SCSO\002";
  put_array_char(magic,6);

  // Switch to the native format and get_header will figure it out when read
  delete translate_;
  translate_ = new TranslateDataOut(this,new TranslateData);

  char format = translate_->translator()->format_code();
  put_array_char(&format,1);

  const int version = 1;
  put_array_int(&version,1);

  char userid[9];
  memset(userid,0,9);
#if defined(HAVE_GETPWUID) && defined(HAVE_GETEUID)
  const char *pw_name = getpwuid(geteuid())->pw_name;
  if (pw_name) {
      strncpy(userid, pw_name, 9);
      userid[8] = 0;
    }
#else
  strcpy(userid,"UNKNOWN");
#endif
  put_array_char(userid,9);

  timeval tv;
  gettimeofday(&tv,0);
  int date = (int) tv.tv_sec;
  put_array_int(&date,1);

  // record the position of the directory locator
  dir_loc_loc_ = tell();

  // the directory location defaults to 0 (no directory)
  int dir_loc = 0;
  // however, if a directory is to be used make dir_loc -1 (invalid)
  if (use_directory()) dir_loc = -1;
  put_array_int(&dir_loc,1);
}

void
StateOut::put_directory()
{
  std::map::iterator iid;
  std::map,StateOutData>::iterator isd;

  // write the class information
  put(classidmap_.size());
  for (iid=classidmap_.begin(); iid!=classidmap_.end(); iid++) {
      const ClassDesc *cd = iid->first;
      int classid = iid->second;
      putstring(cd->name());
      put(cd->version());
      put(classid);
#if DEBUG
      ExEnv::outn() << "PUT CLASS:"
                   << " NAME = " << cd->name()
                   << " VERSION = " << cd->version()
                   << " ID = " << classid << endl;
#endif
    }

  // write the object information
  put(ps_.size());
  for (isd=ps_.begin(); isd!=ps_.end(); isd++) {
      const StateOutData& ptr = isd->second;
      put(ptr.num);
      put(ptr.type);
      put(ptr.offset);
      put(ptr.size);
#if DEBUG
      ExEnv::outn() << "PUT OBJECT:"
                   << " NUM = " << ptr.num
                   << " TYPE = " << ptr.type
                   << " OFFSET = " << ptr.offset
                   << " SIZE = " << ptr.size
                   << endl;
#endif
    }
}

int
StateOut::putstring(const char*s)
{
  int r=0;
  if (s) {
      int size = strlen(s)+1;
      r += put(size);
      r += put_array_char(s,size-1);
    }
  else {
      r += put((int)0);
    }
  return r;
}

int
StateOut::put(const std::string &s)
{
  int r = putstring(s.c_str());
  return r;
}

int
StateOut::put(const char*s,int size)
{
  int r=0;
  if (s) {
      r += put(size);
      r += put_array_char(s,size);
    }
  else {
      r += put((int)0);
    }
  return r;
}

int
StateOut::put(const unsigned int*s,int size)
{
  int r=0;
  if (s) {
      r += put(size);
      r += put_array_uint(s,size);
    }
  else {
      r += put((int)0);
    }
  return r;
}

int
StateOut::put(const int*s,int size)
{
  int r=0;
  if (s) {
      r += put(size);
      r += put_array_int(s,size);
    }
  else {
      r += put((int)0);
    }
  return r;
}

int
StateOut::put(const float*s,int size)
{
  int r=0;
  if (s) {
      r += put(size);
      r += put_array_float(s,size);
    }
  else {
      r += put((int)0);
    }
  return r;
}

int
StateOut::put(const double*s,int size)
{
  int r=0;
  if (s) {
      r += put(size);
      r += put_array_double(s,size);
    }
  else {
      r += put((int)0);
    }
  return r;
}

int
StateOut::put(const ClassDesc*cd)
{
  int r=0;
  // write out parent info
  if (classidmap_.find((ClassDesc*)cd) == classidmap_.end()) {
      r += putparents(cd);
      if (!use_directory()) {
          const char* name = cd->name();
          int size = strlen(name);
          r += put(size);
          r += put_array_char(name,size);
          r += put(cd->version());
        }
      classidmap_[(ClassDesc*)cd] = nextclassid_++;
    }
  if (!use_directory()) {
      // write out a 0 to indicate the end of the list
      r += put((int)0);
    }
  // the cast is needed to de-const-ify cd
  r += put(classidmap_[(ClassDesc*)cd]);
  return r;
  }

int
StateOut::putparents(const ClassDesc*cd)
{
  int r=0;
  const ParentClasses& parents = cd->parents();

  for (int i=0; iname();
              int size = strlen(name);
              r += put(size);
              r += put_array_char(name,size);
              r += put(tmp->version());
            }
          classidmap_[(ClassDesc*)tmp] = nextclassid_++;
        }
    }

  return r;
}

int
StateOut::putobject(const Ref &p)
{
  int r=0;
  if (p.null()) {
      // reference to null
      r += put(0);
    }
  else {
      std::map,StateOutData>::iterator ind = ps_.find(p);
      if (ind == ps_.end() || copy_references_) {
          StateOutData dp;
          // object has not been written yet
          dp.num = next_object_number_++;
          dp.offset = tell();
          r += put(dp.num);
          const ClassDesc *cd = p->class_desc();
          r += put(cd);
          dp.type = classidmap_[(ClassDesc*)cd];
          if (!copy_references_) ps_[p] = dp;
          have_classdesc();
          p->save_vbase_state(*this);
          p->save_data_state(*this);
          if (!copy_references_) {
              ind = ps_.find(p);
              ind->second.size = tell() - ind->second.offset;
            }
        }
      else {
          // object has already been written
          r += put(ind->second.num);
        }
    }
  return r;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/state/stateout.h0000644001335200001440000001333410171557676017530 0ustar  cljanssusers//
// stateout.h
//
// Copyright (C) 1998 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_state_stateout_h
#define _util_state_stateout_h

#ifdef __GNUC__
#pragma interface
#endif

#include 
#include 
#include 

#include 
#include 

namespace sc {

class StateOutData {
  public:
    int num;
    int size;
    int type;
    int offset;

    StateOutData(): num(0), size(0), type(0), offset(0) {}
};

/** Serializes objects that derive from SavableState.

    StateOut keeps track
    of pointers to data so that two references to the same
    piece of data do not result in that data being sent to the
    output device two times.
 */
class StateOut: public DescribedClass {
    friend class SavableState;
    friend class TranslateDataOut;
  private:
    // do not allow copy constructor or assignment
    StateOut(const StateOut&);
    void operator=(const StateOut&);
    int have_cd_;
  protected:
    int dir_loc_loc_;
    TranslateDataOut *translate_;
    int copy_references_;
    int next_object_number_;
    std::map,StateOutData> ps_;
    std::map classidmap_;
    int nextclassid_;
    int node_to_node_;
    virtual int put_array_void(const void*,int);
    virtual int putparents(const ClassDesc*);

    void put_directory();

    // The following members are called by friend SavableState

    void have_classdesc() { have_cd_ = 1; }
    int need_classdesc() { int tmp = have_cd_; have_cd_ = 0; return !tmp; }

    /** This will prepare StateOut to output a pointer to data.  It first
        checks to see if the data has already been saved.  If it has, then
        a reference to this data is saved.  Otherwise the object is written
        out. */
    virtual int putobject(const Ref &);

    /// Write out information about the given ClassDesc.
    virtual int put(const ClassDesc*);
  public:
    StateOut();
    virtual ~StateOut();

    /// Write out header information.
    virtual void put_header();

    /** This is like put except the length of the char array is determined
        by interpreting the character array as a character string. */
    virtual int putstring(const char*);

    /// Write out a std::string object
    virtual int put(const std::string &);

    /// Write the given datum.
    virtual int put(char r);
    virtual int put(unsigned int r);
    virtual int put(int r);
    virtual int put(bool r);
    virtual int put(unsigned long r);
    virtual int put(float r);
    virtual int put(double r);
    /** Write the given array data.  Size information is also saved.  The
        data is allocated and read by the get(T*&) routines. */
    virtual int put(const char*,int);
    virtual int put(const unsigned int*,int);
    virtual int put(const int*,int);
    virtual int put(const float*,int);
    virtual int put(const double*,int);
    /** Put arrays of data.  No size information is stored.  This
        data is read by the get_array_T routines. */
    virtual int put_array_char(const char*p,int size);
    virtual int put_array_uint(const unsigned int*p,int size);
    virtual int put_array_int(const int*p,int size);
    virtual int put_array_float(const float*p,int size);
    virtual int put_array_double(const double*p,int size);

    /// Write an STL vector of data.
    template 
    int put(typename std::vector &v) {
      int l = v.size();
      int r = put(l);
      if (l) { for (int i=0; i
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

// a simple program to test the state stuff

#include 

#include 

#include 
#include 
#include 

#include 

using namespace std;
using namespace sc;

#ifdef __GNUG__
#pragma implementation "stattmpl"
#pragma implementation "clastmpl"
#endif

#if 0 // normally 0
#  define StateOutTypeA StateOutText
#  define StateInTypeA StateInText
#  include 
#else
#  define StateOutTypeA StateOutBin
#  define StateInTypeA StateInBin
#  include 
#endif

#if 0 // normally 0
#  define StateOutTypeB StateOutBin
#  define StateInTypeB StateInBin
#  include 
#else
#  define StateOutTypeB StateOutText
#  define StateInTypeB StateInText
#  include 
#endif

class A: virtual public SavableState {
  private:
    int ia;
    int* array;
    double d;
    char *t1c;
    char *t2c;
  public:
    A();
    A(const Ref&);
    A(StateIn&);
    ~A();
    void save_data_state(StateOut&);
    inline int& a() { return ia; };
    virtual void print (ostream&s = ExEnv::out0())
    {
      s << "A::t1c = " << t1c << '\n';
      s << "A::t2c = " << t2c << '\n';
      s << "A::a = " << a() << '\n';
      s << "A::d = " << d << '\n';
      s << "A::array = {"
        << array[0] << ' '
        << array[1] << ' '
        << array[2] << ' '
        << array[3]
        << "}\n";
    }
};

A::A():
  ia(1),
  array(new int[4]),
  d(-1.24)
{
  array[0] = 4;
  array[1] = 3;
  array[2] = 2;
  array[3] = 1;
  const char* t1 = "test string";
  const char* t2 = "test2\nstring";
  t1c = strcpy(new char[strlen(t1)+1],t1);
  t2c = strcpy(new char[strlen(t2)+1],t2);
}
A::A(const Ref&keyval):
  ia(keyval->intvalue("a")),
  array(new int[4]),
  d(-1.24)

{
  array[0] = 4;
  array[1] = 3;
  array[2] = 2;
  array[3] = 8;
  const char* t1 = "test string";
  const char* t2 = "test2\nstring";
  t1c = strcpy(new char[strlen(t1)+1],t1);
  t2c = strcpy(new char[strlen(t2)+1],t2);
}
A::A(StateIn&s):
  SavableState(s)
{
  s.get(d,"d");
  s.getstring(t1c);
  s.get(ia,"a");
  s.getstring(t2c);
  s.get(array);
}
A::~A()
{
  delete[] array;
  delete[] t1c;
  delete[] t2c;
}
void
A::save_data_state(StateOut&s)
{
  s.put(d);
  s.putstring(t1c);
  s.put(ia);
  s.putstring(t2c);
  s.put(array,4);
}

static ClassDesc A_cd(typeid(A),"A",1,"virtual public SavableState",
                      create, create, create);

class B: public A {
  private:
    int ib;
  public:
    B();
    B(const Ref&);
    B(StateIn&);
    void save_data_state(StateOut&);
    inline int& b() { return ib; };
    virtual void print (ostream&s = cout)
    {
      A::print(s);
      s << "B::b = " << b() << '\n';
    }
};

B::B():
  ib(2)
{
}
B::B(const Ref&keyval):
  A(keyval),
  ib(keyval->intvalue("b"))
{
}
B::B(StateIn&s):
  SavableState(s),
  A(s)
{
  s.get(ib);
}
void
B::save_data_state(StateOut&s)
{
  A::save_data_state(s);
  s.put(ib);
}

static ClassDesc B_cd(typeid(B),"B",1,"public A",
                      create,create,create);

class C: virtual public SavableState {
  private:
    int ic;
  public:
    C();
    C(const Ref&keyval);
    C(StateIn&);
    void save_data_state(StateOut&);
    inline int& c() { return ic; };
    virtual void print (ostream&s = cout)
    {
      s << "C::c = " << c() << '\n';
    }
};

C::C():
  ic(3)
{
}
C::C(const Ref&keyval):
  ic(keyval->intvalue("c"))
{
}
C::C(StateIn&s):
  SavableState(s)
{
  s.get(ic);
}
void
C::save_data_state(StateOut&s)
{
  s.put(ic);
}

static ClassDesc C_cd(typeid(C),"C",1,"virtual public SavableState",
                      create,create,create);

class D: public B, public C {
  private:
    int id;
    char cd;
    float fd;
    double dd;
    Ref _a;
    Ref _b;
    char *cdat;
    int *idat;
    float *fdat;
    double *ddat;
    std::string sdat;
  public:
    D();
    D(const Ref&);
    D(StateIn&);
    ~D();
    void save_data_state(StateOut&);
    inline int& d() { return id; }
    inline Ref da() { return _a; }
    inline Ref db() { return _b; }
    virtual void print (ostream&s = cout)
    {
      B::print(s);
      C::print(s);
      s << "D::a:\n";
      if (da().nonnull()) {
          da()->print(s);
        }
      else {
          s << "null\n";
        }
      if ( _a.pointer() == dynamic_cast(db().pointer())) 
        {
          cout << "a == b\n";
        }
      else {
          s << "D::b:\n";  db()->print(s);
        }
      s << "D::d = " << d() << '\n';
      s << "D::sdat = " << sdat << std::endl;
    }
};

D::D()
{
  id = 4;
  cd = 'd';
  fd = 4.1;
  dd = 8.2;
  ddat = new double[4];
  fdat = new float[4];
  idat = new int[4];
  cdat = new char[4];
  cdat[0]=(cdat[1]=(cdat[2]=(cdat[3]='a')+1)+1)+1;
  idat[0]=(idat[1]=(idat[2]=(idat[3]=1)+1)+1)+1;
  fdat[0]=(fdat[1]=(fdat[2]=(fdat[3]=1.0)+1)+1)+1;
  ddat[0]=(ddat[1]=(ddat[2]=(ddat[3]=1.0)+1)+1)+1;
  sdat = "Test of std::string";
}
D::D(const Ref&keyval):
  B(keyval),
  C(keyval),
  id(keyval->intvalue("di")),
  cd(keyval->charvalue("dc")),
  fd(keyval->floatvalue("df")),
  dd(keyval->doublevalue("dd")),
  _a(dynamic_cast(keyval->describedclassvalue("da").pointer())),
  _b(dynamic_cast(keyval->describedclassvalue("db").pointer()))
{
  ddat = new double[4];
  fdat = new float[4];
  idat = new int[4];
  cdat = new char[4];
  cdat[0]=(cdat[1]=(cdat[2]=(cdat[3]='a')+1)+1)+1;
  idat[0]=(idat[1]=(idat[2]=(idat[3]=1)+1)+1)+1;
  fdat[0]=(fdat[1]=(fdat[2]=(fdat[3]=1.0)+1)+1)+1;
  ddat[0]=(ddat[1]=(ddat[2]=(ddat[3]=1.0)+1)+1)+1;
  sdat = "Test of std::string";
}
D::D(StateIn&s):
  SavableState(s),
  B(s),
  C(s)
{
  s.get(id,"di");
  s.get(cd,"dc");
  s.get(fd,"df");
  s.get(dd,"dd");
  char *junk;
  s.getstring(junk);
  delete[] junk;
  _a << SavableState::key_restore_state(s,"da");
  s.getstring(junk);
  delete[] junk;
  _b << SavableState::key_restore_state(s,"db");
  s.get(ddat);
  s.get(fdat);
  s.get(idat);
  s.get(cdat);
  s.get(sdat);
}
void
D::save_data_state(StateOut&s)
{
  B::save_data_state(s);
  C::save_data_state(s);
  s.put(id);
  s.put(cd);
  s.put(fd);
  s.put(dd);
  s.putstring("here begins _a");
  SavableState::save_state(_a.pointer(), s);
  s.putstring("here begins _b");
  SavableState::save_state(_b.pointer(),s);
  s.put(ddat,4);
  s.put(fdat,4);
  s.put(idat,4);
  s.put(cdat,4);
  s.put(sdat);
}
D::~D()
{
  delete[] ddat;
  delete[] fdat;
  delete[] idat;
  delete[] cdat;
}

static ClassDesc D_cd(typeid(D),"D",1,"public B, public C",
                      create, create, create);

int
main()
{
  Ref ra;

  ClassDesc::list_all_classes();

  ra = 0;

  A a;
  cout << "A name:" << a.class_name() << endl;

  D d;
  cout << "D name:" << d.class_name() << endl;

  cout << "&d = " << (void*) &d << endl;
  cout << "dynamic_cast(&d) = " << (void*) dynamic_cast(&d) << endl;
  cout << "dynamic_cast(&d) = " << (void*) dynamic_cast(&d) << endl;
  cout << "dynamic_cast(&d) = " << (void*) dynamic_cast(&d) << endl;
  cout << "dynamic_cast(&d) = " << (void*) dynamic_cast(&d) << endl;
  cout << "dynamic_cast(&d) = "
       << (void*) dynamic_cast(&d) << endl;

  Ref akv (new AssignedKeyVal);

  akv->assign(":x",1);
  akv->assign(":y",3.0);

#define stringize(arg) # arg
#define show( arg ) do{cout<<"   " stringize(arg) "="<<(arg);}while(0)

  show( akv->exists(":x") );  show( akv->errormsg() ); cout << endl;
  show( akv->exists(":z") );  show (akv->errormsg() ); cout << endl;
  show( akv->intvalue(":y") );  show( akv->errormsg() ); cout << endl;
  show( akv->doublevalue(":x") );  show( akv->errormsg() ); cout << endl;
  show( akv->intvalue(":x") );  show (akv->errormsg() ); cout << endl;
  show( akv->intvalue("x") );  show (akv->errormsg() ); cout << endl;
  show( akv->intvalue(":z") );  show (akv->errormsg() ); cout << endl;

  Ref pkv = new ParsedKeyVal(SRCDIR "/statetest.in");

  show( pkv->exists(":x") );  show( pkv->errormsg() ); cout << endl;
  show( pkv->exists(":z") );  show (pkv->errormsg() ); cout << endl;
  show( pkv->intvalue(":y") );  show( pkv->errormsg() ); cout << endl;
  show( pkv->doublevalue(":x") );  show( pkv->errormsg() ); cout << endl;
  show( pkv->intvalue(":x") );  show (pkv->errormsg() ); cout << endl;
  show( pkv->intvalue("x") );  show (pkv->errormsg() ); cout << endl;
  show( pkv->intvalue(":z") );  show (pkv->errormsg() ); cout << endl;

  Ref rdc = pkv->describedclassvalue("test:object");
  show (pkv->errormsg() ); cout << endl;
  show( rdc.pointer() ); cout << endl;
  ra = dynamic_cast(rdc.pointer());
  show( ra.pointer() ); cout << endl;

  show( pkv->intvalue(":test:object:d") ); cout << endl;

  //pkv->dump();

  show( ra.pointer() ); cout << endl;
  if (ra.nonnull()) { ra->print(); cout << endl; }

  ////////////////////////////////////////////////////////////////////
  // state tests

  cout << " ------------- saving state ----------------" << endl;

  cout << " --- saving to A ---" << endl;
  StateOutTypeA soa("statetest.a.out");
  ra = new A(new PrefixKeyVal("test:object_a",pkv));
  cout << "  first a" << endl;
  ra->save_object_state(soa);
  soa.forget_references();
  cout << "  second a" << endl;
  ra->save_object_state(soa);
  ra = dynamic_cast(rdc.pointer());
  ra->save_state(soa);
  soa.flush();
  soa.close();
  cout << " --- saving to B ---" << endl;
  StateOutTypeB so("statetest.out");
  SavableState::save_state(ra.pointer(),so);
  Ref ra2;
  SavableState::save_state(ra2.pointer(),so);
  so.close();

  cout << " ------------- restoring state ----------------" << endl;

  cout << " --- restoring from A ---" << endl;
  StateInTypeA sia("statetest.a.out");
  cout << "  first a" << endl;
  ra = new A(sia);
  cout << "  second a" << endl;
  ra = new A(sia);
  cout << "  last object" << endl;
  ra << SavableState::restore_state(sia);
  if (ra.nonnull()) { ra->print(); cout << endl; }
  if (sia.use_directory()) {
      cout << " --- restoring from A's directory ---" << endl;
      ra << SavableState::dir_restore_state(sia,"B:1");
      cout << "B:1 classname = " << ra->class_name() << endl;
    }
  sia.close();
  cout << " --- restoring from B ---" << endl;
  StateInTypeB si("statetest.out");
  //ra = A::restore_state(si);
  ra << SavableState::restore_state(si);
  ra2 << SavableState::restore_state(si);
  if (ra.nonnull()) { ra->print(); cout << endl; }
  cout << "ra2.nonnull() = " << ra2.nonnull() << "(should be 0)\n";
  si.close();

  if (sia.use_directory()) {
      sia.open("statetest.a.out");
      ExEnv::out0() << indent
           << " --- restoring from A's directory (2) ---" << endl;
      ra << SavableState::dir_restore_state(sia,"B:1");
      ExEnv::out0() << indent
           << "B:1 classname = " << ra->class_name() << endl;
      Ref ra3;
      ra3 << SavableState::dir_restore_state(sia,"B:1");
      ExEnv::out0() << indent
           <<"first B:1: " << (void*) ra.pointer()
           << " second B:1: " << (void*) ra3.pointer()
           << endl;
    }
  ExEnv::out0() << indent << "objects in sia" << endl;
  sia.list_objects();

  if (sia.use_directory()) {
      cout << " ----- proxy tests ----- " << endl;
      Ref d1; d1 << pkv->describedclassvalue("test2:proxy1");
      Ref d2; d2 << pkv->describedclassvalue("test2:proxy2");
      cout << "d1 = " << (void*)d1.pointer()
           << " d2 = " << (void*)d2.pointer() << endl;
      if (d1.nonnull()) d1->print();
    }

  return 0;
}
mpqc-2.3.1/src/lib/util/state/statetest.in0000644001335200001440000000156707333615147020056 0ustar  cljanssusers% -*- KeyVal -*-

x = 1
y = 3.0

test: (
  object_a: (
    a = 4
    )
  object_b: (
    A: a = 111
    b = 121
    )
  object_d: (
    B: (
      A: a = 11
      b = 12
      )
    C: (
      c = 13
      )
    di = 14
    df = 4.1
    dd = 8.2
    dc = d
    da = $:test:object_b
    db = $:test:object_b
    )
  object = $object_d
  )


test2: (
  statein: (
    file = "statetest.a.out"
  )
  proxy1: (
    statein = $..:statein
    object = "D"
    override: (
        di = 10
        df = 4.111
        dd = 8.222
        dc = X
        d = 9.22
        da: (
          d = 3.45
          a = 9
        )
     )
  )
  proxy2: (
    statein = $..:statein
    object = "D"
    % note that this override is ignored, since proxy1's overrides are used
    % because it is read first
    override: (
        d = 11
     )
  )
)
mpqc-2.3.1/src/lib/util/state/tmplinst.cc0000644001335200001440000000306307551355735017666 0ustar  cljanssusers//
// tmplinst.cc
//
// Copyright (C) 1998 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//
/////////////////////////////////////////////////////////////////////////////

#ifdef HAVE_CONFIG_H
#include 
#endif
#include 
#include 

using namespace sc;

#ifdef EXPLICIT_TEMPLATE_INSTANTIATION

template class std::map;

template class std::map, StateOutData>;

template class std::map;

template class std::map;

#endif

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/state/translate.cc0000644001335200001440000003205207452522330017774 0ustar  cljanssusers
// translate.cc
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include 
#include 
#include 

using namespace sc;

////////////////////////////////////////////////////////////////////////

static inline void
swap(char *d, int c1, int c2)
{
  char tmp = d[c1];
  d[c1] = d[c2];
  d[c2] = tmp;
}

static inline void
swap(char *d, const char *e, int c1, int c2)
{
  d[c1] = e[c2];
  d[c2] = e[c1];
}

static inline void
byte_swap2(char*d)
{
  swap(d,0,1);
}

static inline void
byte_swap2(char*d, const char *e)
{
  swap(d,e,0,1);
}

static inline void
byte_swap4(char*d)
{
  swap(d,0,3);
  swap(d,1,2);
}

static inline void
byte_swap4(char*d, const char *e)
{
  swap(d,e,0,3);
  swap(d,e,1,2);
}

static inline void
byte_swap8(char*d)
{
  swap(d,0,7);
  swap(d,1,6);
  swap(d,2,5);
  swap(d,3,4);
}

static inline void
byte_swap8(char*d, const char *e)
{
  swap(d,e,0,7);
  swap(d,e,1,6);
  swap(d,e,2,5);
  swap(d,e,3,4);
}

static inline void
byte_swap16(char*d)
{
  swap(d,0,15);
  swap(d,1,14);
  swap(d,2,13);
  swap(d,3,12);
  swap(d,4,11);
  swap(d,5,10);
  swap(d,6, 9);
  swap(d,7, 8);
}

static inline void
byte_swap16(char*d, const char *e)
{
  swap(d,e,0,15);
  swap(d,e,1,14);
  swap(d,e,2,13);
  swap(d,e,3,12);
  swap(d,e,4,11);
  swap(d,e,5,10);
  swap(d,e,6, 9);
  swap(d,e,7, 8);
}

static inline void
byte_swap2(void*data,int n)
{
  char *d = (char*)data;
  for (int i=0; iput_array_void(d,s);
}

int
TranslateDataOut::put(const char*d,int s)
{
  const int bsize = bufsize;
  int o=0,r=0;
  while (s) {
      int l = (s>bsize?bsize:s);
      translate_->to_external(buf_,&d[o],l);
      r += putv(buf_,l);
      s-=l;
      o+=l;
    }
  return r;
}

int
TranslateDataOut::put(const short*d,int s)
{
  const int bsize = bufsize/sizeof(*d);
  int o=0,r=0;
  while (s) {
      int l = (s>bsize?bsize:s);
      translate_->to_external(buf_,&d[o],l);
      r += putv(buf_,l*sizeof(*d));
      s-=l;
      o+=l;
    }
  return r;
}

int
TranslateDataOut::put(const unsigned int*d,int s)
{
  const int bsize = bufsize/sizeof(*d);
  int o=0,r=0;
  while (s) {
      int l = (s>bsize?bsize:s);
      translate_->to_external(buf_,&d[o],l);
      r += putv(buf_,l*sizeof(*d));
      s-=l;
      o+=l;
    }
  return r;
}

int
TranslateDataOut::put(const int*d,int s)
{
  const int bsize = bufsize/sizeof(*d);
  int o=0,r=0;
  while (s) {
      int l = (s>bsize?bsize:s);
      translate_->to_external(buf_,&d[o],l);
      r += putv(buf_,l*sizeof(*d));
      s-=l;
      o+=l;
    }
  return r;
}

int
TranslateDataOut::put(const long*d,int s)
{
  const int bsize = bufsize/sizeof(*d);
  int o=0,r=0;
  while (s) {
      int l = (s>bsize?bsize:s);
      translate_->to_external(buf_,&d[o],l);
      r += putv(buf_,l*sizeof(*d));
      s-=l;
      o+=l;
    }
  return r;
}

int
TranslateDataOut::put(const float*d,int s)
{
  const int bsize = bufsize/sizeof(*d);
  int o=0,r=0;
  while (s) {
      int l = (s>bsize?bsize:s);
      translate_->to_external(buf_,&d[o],l);
      r += putv(buf_,l*sizeof(*d));
      s-=l;
      o+=l;
    }
  return r;
}

int
TranslateDataOut::put(const double*d,int s)
{
  const int bsize = bufsize/sizeof(*d);
  int o=0,r=0;
  while (s) {
      int l = (s>bsize?bsize:s);
      translate_->to_external(buf_,&d[o],l);
      r += putv(buf_,l*sizeof(*d));
      s-=l;
      o+=l;
    }
  return r;
}

////////////////////////////////////////////////////////////////////////

TranslateDataIn::TranslateDataIn(StateIn*si,TranslateData *t):
  si_(si),
  translate_(t)
{
}

TranslateDataIn::~TranslateDataIn()
{
  delete translate_;
}

inline int
TranslateDataIn::getv(void*d,int s)
{
  return si_->get_array_void(d,s);
}

int
TranslateDataIn::get(char*d,int s)
{
  int r = getv(d,s);
  translate_->to_native(d,s);
  return r;
}

int
TranslateDataIn::get(short*d,int s)
{
  int r = getv(d,s*sizeof(short));
  translate_->to_native(d,s);
  return r;
}

int
TranslateDataIn::get(unsigned int*d,int s)
{
  int r = getv(d,s*sizeof(unsigned int));
  translate_->to_native(d,s);
  return r;
}

int
TranslateDataIn::get(int*d,int s)
{
  int r = getv(d,s*sizeof(int));
  translate_->to_native(d,s);
  return r;
}

int
TranslateDataIn::get(long*d,int s)
{
  int r = getv(d,s*sizeof(long));
  translate_->to_native(d,s);
  return r;
}

int
TranslateDataIn::get(float*d,int s)
{
  int r = getv(d,s*sizeof(float));
  translate_->to_native(d,s);
  return r;
}

int
TranslateDataIn::get(double*d,int s)
{
  int r = getv(d,s*sizeof(double));
  translate_->to_native(d,s);
  return r;
}

////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/lib/util/state/translate.h0000644001335200001440000001735507452522330017647 0ustar  cljanssusers
// translate.h -- data translation classes for StateIn and StateOut
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Curtis Janssen 
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _util_state_translate_h
#define _util_state_translate_h

#ifdef HAVE_CONFIG_H
#include 
#endif

#if defined(WORDS_BIGENDIAN)
#define BIGENDIAN 1
#else
#define BIGENDIAN 0
#endif

namespace sc {

/** Generic data translation.
 */
class TranslateData {
  public:
    TranslateData();
    virtual ~TranslateData();

    /// Returns a code for the type of format for the external data.
    virtual char format_code();

    /** A virtual constructor that choses a specialization based on
        the format code. */
    static TranslateData *vctor(char code);

    /** Translates to native format in-place.
        Similar routines exist for all the basic types. */
    virtual void to_native  (char *,   int n);
    /** Translates to external format in-place.
        Similar routines exist for all the basic types. */
    virtual void to_external(char *,   int n);
    virtual void to_native  (short *,  int n);
    virtual void to_external(short *,  int n);
    virtual void to_native  (unsigned int *, int n);
    virtual void to_external(unsigned int *, int n);
    virtual void to_native  (int *,    int n);
    virtual void to_external(int *,    int n);
    virtual void to_native  (long *,   int n);
    virtual void to_external(long *,   int n);
    virtual void to_native  (float *,  int n);
    virtual void to_external(float *,  int n);
    virtual void to_native  (double *, int n);
    virtual void to_external(double *, int n);

    /** Translates to native format.
        Similar routines exist for all the basic types. */
    virtual void to_native  (char *target,   const void *source,   int n);
    /** Translates to external format.
        Similar routines exist for all the basic types. */
    virtual void to_external(void *target,   const char *source,   int n);
    virtual void to_native  (short *,  const void *,   int n);
    virtual void to_external(void *,   const short *,  int n);
    virtual void to_native  (unsigned int *,    const void *,   int n);
    virtual void to_external(void *,   const unsigned int *,    int n);
    virtual void to_native  (int *,    const void *,   int n);
    virtual void to_external(void *,   const int *,    int n);
    virtual void to_native  (long *,   const void *,   int n);
    virtual void to_external(void *,   const long *,   int n);
    virtual void to_native  (float *,  const void *,   int n);
    virtual void to_external(void *,   const float *,  int n);
    virtual void to_native  (double *, const void *,   int n);
    virtual void to_external(void *,   const double *, int n);
};

/** Data translation to an external representation with bytes swapped.
 */
class TranslateDataByteSwap: public TranslateData {
  public:
    TranslateDataByteSwap();
    virtual ~TranslateDataByteSwap();

    /// Returns a code for the type of format for the external data.
    virtual char format_code();

    /// Overridden translation routines exist for all the basic types.
    virtual void to_native  (char *,   int n);
    /// Overridden translation routines exist for all the basic types.
    virtual void to_external(char *,   int n);
    virtual void to_native  (short *,  int n);
    virtual void to_external(short *,  int n);
    virtual void to_native  (unsigned int *, int n);
    virtual void to_external(unsigned int *, int n);
    virtual void to_native  (int *,    int n);
    virtual void to_external(int *,    int n);
    virtual void to_native  (long *,   int n);
    virtual void to_external(long *,   int n);
    virtual void to_native  (float *,  int n);
    virtual void to_external(float *,  int n);
    virtual void to_native  (double *, int n);
    virtual void to_external(double *, int n);

    /// Overridden translation routines exist for all the basic types.
    virtual void to_native  (char *,   const void *,   int n);
    /// Overridden translation routines exist for all the basic types.
    virtual void to_external(void *,   const char *,   int n);
    virtual void to_native  (short *,  const void *,   int n);
    virtual void to_external(void *,   const short *,  int n);
    virtual void to_native  (unsigned int *,    const void *,   int n);
    virtual void to_external(void *,   const unsigned int *,    int n);
    virtual void to_native  (int *,    const void *,   int n);
    virtual void to_external(void *,   const int *,    int n);
    virtual void to_native  (long *,   const void *,   int n);
    virtual void to_external(void *,   const long *,   int n);
    virtual void to_native  (float *,  const void *,   int n);
    virtual void to_external(void *,   const float *,  int n);
    virtual void to_native  (double *, const void *,   int n);
    virtual void to_external(void *,   const double *, int n);
};

#if BIGENDIAN
typedef TranslateDataByteSwap TranslateDataLittleEndian;
typedef TranslateData TranslateDataBigEndian;
#else
typedef TranslateDataByteSwap TranslateDataBigEndian;
typedef TranslateData TranslateDataLittleEndian;
#endif

class StateOut;

/** Convert data to other formats.
    The generated data is inserted into a StateOut object.
 */
class TranslateDataOut {
  private:
    StateOut *so_;
    TranslateData *translate_;
    // the translation buffer
    enum { bufsize = 8192 };
    char buf_[bufsize];
  protected:
    int putv(const void*d,int s);
  public:
    /** Write to s using the translation defined by t.
        The t argument will be deleted by this. */
    TranslateDataOut(StateOut*s, TranslateData*t);
    virtual ~TranslateDataOut();

    /** Translate and write the data. A similar member exists for
        each basic type. */
    virtual int put(const char*,int);
    virtual int put(const short*,int);
    virtual int put(const unsigned int*,int);
    virtual int put(const int*,int);
    virtual int put(const long*,int);
    virtual int put(const float*,int);
    virtual int put(const double*,int);

    /// Returns the translator.
    TranslateData *translator() { return translate_; }
};

class StateIn;

/** Convert data from other formats.
    The data is taken from a StateIn object.
 */
class TranslateDataIn {
  private:
    StateIn *si_;
    TranslateData *translate_;
  protected:
    int getv(void*d,int s);
  public:
    /** Input data will come from s.  The t argument will be deleted by this.
     */
    TranslateDataIn(StateIn*s, TranslateData *t);
    virtual ~TranslateDataIn();

    /** Read and translate data.  A similar member exists for each basic
        type. */
    virtual int get(char*,int);
    virtual int get(short*,int);
    virtual int get(unsigned int*,int);
    virtual int get(int*,int);
    virtual int get(long*,int);
    virtual int get(float*,int);
    virtual int get(double*,int);

    /// Return the translator.
    TranslateData *translator() { return translate_; }
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:
mpqc-2.3.1/src/Makefile0000644001335200001440000000024607333615132014266 0ustar  cljanssusersTOPDIR=..
ifndef SRCDIR
  SRCDIR=$(shell pwd)
endif

include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile

SUBDIRS = lib bin

include $(SRCDIR)/$(TOPDIR)/lib/GlobalSubDirs
mpqc-2.3.1/aclocal.m40000644001335200001440000000126410410320752013667 0ustar  cljanssusers# generated automatically by aclocal 1.9.6 -*- Autoconf -*-

# Copyright (C) 1996, 1997, 1998, 1999, 2000, 2001, 2002, 2003, 2004,
# 2005  Free Software Foundation, Inc.
# This file is free software; the Free Software Foundation
# gives unlimited permission to copy and/or distribute it,
# with or without modifications, as long as this notice is preserved.

# This program is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY, to the extent permitted by law; without
# even the implied warranty of MERCHANTABILITY or FITNESS FOR A
# PARTICULAR PURPOSE.

m4_include([lib/autoconf/acinclude.m4])
m4_include([lib/autoconf/cca.m4])
m4_include([lib/autoconf/libtool.m4])
mpqc-2.3.1/configure0000755001335200001440000355306110410320760013747 0ustar  cljanssusers#! /bin/sh
# Guess values for system-dependent variables and create Makefiles.
# Generated by GNU Autoconf 2.59.
#
# Copyright (C) 2003 Free Software Foundation, Inc.
# This configure script is free software; the Free Software Foundation
# gives unlimited permission to copy, distribute and modify it.
## --------------------- ##
## M4sh Initialization.  ##
## --------------------- ##

# Be Bourne compatible
if test -n "${ZSH_VERSION+set}" && (emulate sh) >/dev/null 2>&1; then
  emulate sh
  NULLCMD=:
  # Zsh 3.x and 4.x performs word splitting on ${1+"$@"}, which
  # is contrary to our usage.  Disable this feature.
  alias -g '${1+"$@"}'='"$@"'
elif test -n "${BASH_VERSION+set}" && (set -o posix) >/dev/null 2>&1; then
  set -o posix
fi
DUALCASE=1; export DUALCASE # for MKS sh

# Support unset when possible.
if ( (MAIL=60; unset MAIL) || exit) >/dev/null 2>&1; then
  as_unset=unset
else
  as_unset=false
fi


# Work around bugs in pre-3.0 UWIN ksh.
$as_unset ENV MAIL MAILPATH
PS1='$ '
PS2='> '
PS4='+ '

# NLS nuisances.
for as_var in \
  LANG LANGUAGE LC_ADDRESS LC_ALL LC_COLLATE LC_CTYPE LC_IDENTIFICATION \
  LC_MEASUREMENT LC_MESSAGES LC_MONETARY LC_NAME LC_NUMERIC LC_PAPER \
  LC_TELEPHONE LC_TIME
do
  if (set +x; test -z "`(eval $as_var=C; export $as_var) 2>&1`"); then
    eval $as_var=C; export $as_var
  else
    $as_unset $as_var
  fi
done

# Required to use basename.
if expr a : '\(a\)' >/dev/null 2>&1; then
  as_expr=expr
else
  as_expr=false
fi

if (basename /) >/dev/null 2>&1 && test "X`basename / 2>&1`" = "X/"; then
  as_basename=basename
else
  as_basename=false
fi


# Name of the executable.
as_me=`$as_basename "$0" ||
$as_expr X/"$0" : '.*/\([^/][^/]*\)/*$' \| \
	 X"$0" : 'X\(//\)$' \| \
	 X"$0" : 'X\(/\)$' \| \
	 .     : '\(.\)' 2>/dev/null ||
echo X/"$0" |
    sed '/^.*\/\([^/][^/]*\)\/*$/{ s//\1/; q; }
  	  /^X\/\(\/\/\)$/{ s//\1/; q; }
  	  /^X\/\(\/\).*/{ s//\1/; q; }
  	  s/.*/./; q'`


# PATH needs CR, and LINENO needs CR and PATH.
# Avoid depending upon Character Ranges.
as_cr_letters='abcdefghijklmnopqrstuvwxyz'
as_cr_LETTERS='ABCDEFGHIJKLMNOPQRSTUVWXYZ'
as_cr_Letters=$as_cr_letters$as_cr_LETTERS
as_cr_digits='0123456789'
as_cr_alnum=$as_cr_Letters$as_cr_digits

# The user is always right.
if test "${PATH_SEPARATOR+set}" != set; then
  echo "#! /bin/sh" >conf$$.sh
  echo  "exit 0"   >>conf$$.sh
  chmod +x conf$$.sh
  if (PATH="/nonexistent;."; conf$$.sh) >/dev/null 2>&1; then
    PATH_SEPARATOR=';'
  else
    PATH_SEPARATOR=:
  fi
  rm -f conf$$.sh
fi


  as_lineno_1=$LINENO
  as_lineno_2=$LINENO
  as_lineno_3=`(expr $as_lineno_1 + 1) 2>/dev/null`
  test "x$as_lineno_1" != "x$as_lineno_2" &&
  test "x$as_lineno_3"  = "x$as_lineno_2"  || {
  # Find who we are.  Look in the path if we contain no path at all
  # relative or not.
  case $0 in
    *[\\/]* ) as_myself=$0 ;;
    *) as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
  IFS=$as_save_IFS
  test -z "$as_dir" && as_dir=.
  test -r "$as_dir/$0" && as_myself=$as_dir/$0 && break
done

       ;;
  esac
  # We did not find ourselves, most probably we were run as `sh COMMAND'
  # in which case we are not to be found in the path.
  if test "x$as_myself" = x; then
    as_myself=$0
  fi
  if test ! -f "$as_myself"; then
    { echo "$as_me: error: cannot find myself; rerun with an absolute path" >&2
   { (exit 1); exit 1; }; }
  fi
  case $CONFIG_SHELL in
  '')
    as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in /bin$PATH_SEPARATOR/usr/bin$PATH_SEPARATOR$PATH
do
  IFS=$as_save_IFS
  test -z "$as_dir" && as_dir=.
  for as_base in sh bash ksh sh5; do
	 case $as_dir in
	 /*)
	   if ("$as_dir/$as_base" -c '
  as_lineno_1=$LINENO
  as_lineno_2=$LINENO
  as_lineno_3=`(expr $as_lineno_1 + 1) 2>/dev/null`
  test "x$as_lineno_1" != "x$as_lineno_2" &&
  test "x$as_lineno_3"  = "x$as_lineno_2" ') 2>/dev/null; then
	     $as_unset BASH_ENV || test "${BASH_ENV+set}" != set || { BASH_ENV=; export BASH_ENV; }
	     $as_unset ENV || test "${ENV+set}" != set || { ENV=; export ENV; }
	     CONFIG_SHELL=$as_dir/$as_base
	     export CONFIG_SHELL
	     exec "$CONFIG_SHELL" "$0" ${1+"$@"}
	   fi;;
	 esac
       done
done
;;
  esac

  # Create $as_me.lineno as a copy of $as_myself, but with $LINENO
  # uniformly replaced by the line number.  The first 'sed' inserts a
  # line-number line before each line; the second 'sed' does the real
  # work.  The second script uses 'N' to pair each line-number line
  # with the numbered line, and appends trailing '-' during
  # substitution so that $LINENO is not a special case at line end.
  # (Raja R Harinath suggested sed '=', and Paul Eggert wrote the
  # second 'sed' script.  Blame Lee E. McMahon for sed's syntax.  :-)
  sed '=' <$as_myself |
    sed '
      N
      s,$,-,
      : loop
      s,^\(['$as_cr_digits']*\)\(.*\)[$]LINENO\([^'$as_cr_alnum'_]\),\1\2\1\3,
      t loop
      s,-$,,
      s,^['$as_cr_digits']*\n,,
    ' >$as_me.lineno &&
  chmod +x $as_me.lineno ||
    { echo "$as_me: error: cannot create $as_me.lineno; rerun with a POSIX shell" >&2
   { (exit 1); exit 1; }; }

  # Don't try to exec as it changes $[0], causing all sort of problems
  # (the dirname of $[0] is not the place where we might find the
  # original and so on.  Autoconf is especially sensible to this).
  . ./$as_me.lineno
  # Exit status is that of the last command.
  exit
}


case `echo "testing\c"; echo 1,2,3`,`echo -n testing; echo 1,2,3` in
  *c*,-n*) ECHO_N= ECHO_C='
' ECHO_T='	' ;;
  *c*,*  ) ECHO_N=-n ECHO_C= ECHO_T= ;;
  *)       ECHO_N= ECHO_C='\c' ECHO_T= ;;
esac

if expr a : '\(a\)' >/dev/null 2>&1; then
  as_expr=expr
else
  as_expr=false
fi

rm -f conf$$ conf$$.exe conf$$.file
echo >conf$$.file
if ln -s conf$$.file conf$$ 2>/dev/null; then
  # We could just check for DJGPP; but this test a) works b) is more generic
  # and c) will remain valid once DJGPP supports symlinks (DJGPP 2.04).
  if test -f conf$$.exe; then
    # Don't use ln at all; we don't have any links
    as_ln_s='cp -p'
  else
    as_ln_s='ln -s'
  fi
elif ln conf$$.file conf$$ 2>/dev/null; then
  as_ln_s=ln
else
  as_ln_s='cp -p'
fi
rm -f conf$$ conf$$.exe conf$$.file

if mkdir -p . 2>/dev/null; then
  as_mkdir_p=:
else
  test -d ./-p && rmdir ./-p
  as_mkdir_p=false
fi

as_executable_p="test -f"

# Sed expression to map a string onto a valid CPP name.
as_tr_cpp="eval sed 'y%*$as_cr_letters%P$as_cr_LETTERS%;s%[^_$as_cr_alnum]%_%g'"

# Sed expression to map a string onto a valid variable name.
as_tr_sh="eval sed 'y%*+%pp%;s%[^_$as_cr_alnum]%_%g'"


# IFS
# We need space, tab and new line, in precisely that order.
as_nl='
'
IFS=" 	$as_nl"

# CDPATH.
$as_unset CDPATH



# Check that we are running under the correct shell.
SHELL=${CONFIG_SHELL-/bin/sh}

case X$ECHO in
X*--fallback-echo)
  # Remove one level of quotation (which was required for Make).
  ECHO=`echo "$ECHO" | sed 's,\\\\\$\\$0,'$0','`
  ;;
esac

echo=${ECHO-echo}
if test "X$1" = X--no-reexec; then
  # Discard the --no-reexec flag, and continue.
  shift
elif test "X$1" = X--fallback-echo; then
  # Avoid inline document here, it may be left over
  :
elif test "X`($echo '\t') 2>/dev/null`" = 'X\t' ; then
  # Yippee, $echo works!
  :
else
  # Restart under the correct shell.
  exec $SHELL "$0" --no-reexec ${1+"$@"}
fi

if test "X$1" = X--fallback-echo; then
  # used as fallback echo
  shift
  cat </dev/null 2>&1 && unset CDPATH

if test -z "$ECHO"; then
if test "X${echo_test_string+set}" != Xset; then
# find a string as large as possible, as long as the shell can cope with it
  for cmd in 'sed 50q "$0"' 'sed 20q "$0"' 'sed 10q "$0"' 'sed 2q "$0"' 'echo test'; do
    # expected sizes: less than 2Kb, 1Kb, 512 bytes, 16 bytes, ...
    if (echo_test_string=`eval $cmd`) 2>/dev/null &&
       echo_test_string=`eval $cmd` &&
       (test "X$echo_test_string" = "X$echo_test_string") 2>/dev/null
    then
      break
    fi
  done
fi

if test "X`($echo '\t') 2>/dev/null`" = 'X\t' &&
   echo_testing_string=`($echo "$echo_test_string") 2>/dev/null` &&
   test "X$echo_testing_string" = "X$echo_test_string"; then
  :
else
  # The Solaris, AIX, and Digital Unix default echo programs unquote
  # backslashes.  This makes it impossible to quote backslashes using
  #   echo "$something" | sed 's/\\/\\\\/g'
  #
  # So, first we look for a working echo in the user's PATH.

  lt_save_ifs="$IFS"; IFS=$PATH_SEPARATOR
  for dir in $PATH /usr/ucb; do
    IFS="$lt_save_ifs"
    if (test -f $dir/echo || test -f $dir/echo$ac_exeext) &&
       test "X`($dir/echo '\t') 2>/dev/null`" = 'X\t' &&
       echo_testing_string=`($dir/echo "$echo_test_string") 2>/dev/null` &&
       test "X$echo_testing_string" = "X$echo_test_string"; then
      echo="$dir/echo"
      break
    fi
  done
  IFS="$lt_save_ifs"

  if test "X$echo" = Xecho; then
    # We didn't find a better echo, so look for alternatives.
    if test "X`(print -r '\t') 2>/dev/null`" = 'X\t' &&
       echo_testing_string=`(print -r "$echo_test_string") 2>/dev/null` &&
       test "X$echo_testing_string" = "X$echo_test_string"; then
      # This shell has a builtin print -r that does the trick.
      echo='print -r'
    elif (test -f /bin/ksh || test -f /bin/ksh$ac_exeext) &&
	 test "X$CONFIG_SHELL" != X/bin/ksh; then
      # If we have ksh, try running configure again with it.
      ORIGINAL_CONFIG_SHELL=${CONFIG_SHELL-/bin/sh}
      export ORIGINAL_CONFIG_SHELL
      CONFIG_SHELL=/bin/ksh
      export CONFIG_SHELL
      exec $CONFIG_SHELL "$0" --no-reexec ${1+"$@"}
    else
      # Try using printf.
      echo='printf %s\n'
      if test "X`($echo '\t') 2>/dev/null`" = 'X\t' &&
	 echo_testing_string=`($echo "$echo_test_string") 2>/dev/null` &&
	 test "X$echo_testing_string" = "X$echo_test_string"; then
	# Cool, printf works
	:
      elif echo_testing_string=`($ORIGINAL_CONFIG_SHELL "$0" --fallback-echo '\t') 2>/dev/null` &&
	   test "X$echo_testing_string" = 'X\t' &&
	   echo_testing_string=`($ORIGINAL_CONFIG_SHELL "$0" --fallback-echo "$echo_test_string") 2>/dev/null` &&
	   test "X$echo_testing_string" = "X$echo_test_string"; then
	CONFIG_SHELL=$ORIGINAL_CONFIG_SHELL
	export CONFIG_SHELL
	SHELL="$CONFIG_SHELL"
	export SHELL
	echo="$CONFIG_SHELL $0 --fallback-echo"
      elif echo_testing_string=`($CONFIG_SHELL "$0" --fallback-echo '\t') 2>/dev/null` &&
	   test "X$echo_testing_string" = 'X\t' &&
	   echo_testing_string=`($CONFIG_SHELL "$0" --fallback-echo "$echo_test_string") 2>/dev/null` &&
	   test "X$echo_testing_string" = "X$echo_test_string"; then
	echo="$CONFIG_SHELL $0 --fallback-echo"
      else
	# maybe with a smaller string...
	prev=:

	for cmd in 'echo test' 'sed 2q "$0"' 'sed 10q "$0"' 'sed 20q "$0"' 'sed 50q "$0"'; do
	  if (test "X$echo_test_string" = "X`eval $cmd`") 2>/dev/null
	  then
	    break
	  fi
	  prev="$cmd"
	done

	if test "$prev" != 'sed 50q "$0"'; then
	  echo_test_string=`eval $prev`
	  export echo_test_string
	  exec ${ORIGINAL_CONFIG_SHELL-${CONFIG_SHELL-/bin/sh}} "$0" ${1+"$@"}
	else
	  # Oops.  We lost completely, so just stick with echo.
	  echo=echo
	fi
      fi
    fi
  fi
fi
fi

# Copy echo and quote the copy suitably for passing to libtool from
# the Makefile, instead of quoting the original, which is used later.
ECHO=$echo
if test "X$ECHO" = "X$CONFIG_SHELL $0 --fallback-echo"; then
   ECHO="$CONFIG_SHELL \\\$\$0 --fallback-echo"
fi




tagnames=${tagnames+${tagnames},}CXX

tagnames=${tagnames+${tagnames},}F77

# Name of the host.
# hostname on some systems (SVR3.2, Linux) returns a bogus exit status,
# so uname gets run too.
ac_hostname=`(hostname || uname -n) 2>/dev/null | sed 1q`

exec 6>&1

#
# Initializations.
#
ac_default_prefix=/usr/local
ac_config_libobj_dir=.
cross_compiling=no
subdirs=
MFLAGS=
MAKEFLAGS=
SHELL=${CONFIG_SHELL-/bin/sh}

# Maximum number of lines to put in a shell here document.
# This variable seems obsolete.  It should probably be removed, and
# only ac_max_sed_lines should be used.
: ${ac_max_here_lines=38}

# Identity of this package.
PACKAGE_NAME=
PACKAGE_TARNAME=
PACKAGE_VERSION=
PACKAGE_STRING=
PACKAGE_BUGREPORT=

ac_unique_file="src/lib/util/ref/ref.h"
# Factoring default headers for most tests.
ac_includes_default="\
#include 
#if HAVE_SYS_TYPES_H
# include 
#endif
#if HAVE_SYS_STAT_H
# include 
#endif
#if STDC_HEADERS
# include 
# include 
#else
# if HAVE_STDLIB_H
#  include 
# endif
#endif
#if HAVE_STRING_H
# if !STDC_HEADERS && HAVE_MEMORY_H
#  include 
# endif
# include 
#endif
#if HAVE_STRINGS_H
# include 
#endif
#if HAVE_INTTYPES_H
# include 
#else
# if HAVE_STDINT_H
#  include 
# endif
#endif
#if HAVE_UNISTD_H
# include 
#endif"

ac_subst_vars='SHELL PATH_SEPARATOR PACKAGE_NAME PACKAGE_TARNAME PACKAGE_VERSION PACKAGE_STRING PACKAGE_BUGREPORT exec_prefix prefix program_transform_name bindir sbindir libexecdir datadir sysconfdir sharedstatedir localstatedir libdir includedir oldincludedir infodir mandir build_alias host_alias target_alias DEFS ECHO_C ECHO_N ECHO_T LIBS build build_cpu build_vendor build_os host host_cpu host_vendor host_os target target_cpu target_vendor target_os SC_SO_VERSION DOXYGEN_MAN FOOTER_HTML ENABLECCA BUILDID SC_VERSION ARFLAGS LAUNCH CCALAUNCH scdatadir scincludedir CCA_CHEM_CONFIG compiledir scbindir sclibdir LN_S INSTALL_PROGRAM INSTALL_SCRIPT INSTALL_DATA RANLIB ac_ct_RANLIB CC CFLAGS LDFLAGS CPPFLAGS ac_ct_CC EXEEXT OBJEXT CXX CXXFLAGS ac_ct_CXX F77 FFLAGS ac_ct_F77 FLIBS CPP CXXCPP AR PERL WISH HAVE_DOT DOT_PATH EGREP EXTRAINCLUDE LIBDIRS OBJSUF LIBSUF CCDEPENDSUF CXXDEPENDSUF CCDEPENDFLAGS CXXDEPENDFLAGS HAVE_PERF HAVE_MPI ALWAYS_USE_MPI HAVE_ARMCI HAVE_MPIIO HAVE_PTHREAD EXTRADEFINES HAVE_FCHDIR HAVE_IOS_FMTFLAGS HAVE_SGETN HAVE_PUBSEEKOFF HAVE_SEEKOFF HAVE_SYSV_IPC F77_SYMBOLS HAVE_BLAS HAVE_LAPACK NIAMACFG HAVE_LIBINT HAVE_LIBR12 HAVE_LIBDERIV TMPLINST TMPLREPO TMPLINLIB ECHO ac_ct_AR STRIP ac_ct_STRIP LIBTOOL ENABLESHARED CCA_CHEM_INCLUDE CCA_CHEM_LIB CCA_CHEM_REPO CCAFE_CONFIG CCAFE_INCLUDE CCAFE_LIB CCAFE_SHARE CCAFE_BIN CCA_SPEC_BABEL_CONFIG CCA_SPEC_BABEL_INCLUDE CCA_SPEC_BABEL_LIB CCA_SPEC_BABEL_SHARE CCA_SPEC_CLASSIC_CONFIG CCA_SPEC_CLASSIC_INCLUDE CCA_SPEC_CLASSIC_LIB CCA_SPEC_CLASSIC_SHARE BABEL_CONFIG BABEL_INCLUDE BABEL_LIB BABEL_SHARE BABEL_BIN BABEL_CC BABEL_CFLAGS BABEL_CXX BABEL_CXXFLAGS BABEL_LIBTOOL CCAFE_MPI_ENABLE CCAFE_MPI_INCLUDE CCAFE_MPI_LIB CCAFE_MPI_BIN BABEL_PYTHON BABEL_PYTHON_VERSION BABEL_PYTHON_LIB BABEL_PYTHON_INCLUDE SCLIBS LIBOBJS LTLIBOBJS'
ac_subst_files=''

# Initialize some variables set by options.
ac_init_help=
ac_init_version=false
# The variables have the same names as the options, with
# dashes changed to underlines.
cache_file=/dev/null
exec_prefix=NONE
no_create=
no_recursion=
prefix=NONE
program_prefix=NONE
program_suffix=NONE
program_transform_name=s,x,x,
silent=
site=
srcdir=
verbose=
x_includes=NONE
x_libraries=NONE

# Installation directory options.
# These are left unexpanded so users can "make install exec_prefix=/foo"
# and all the variables that are supposed to be based on exec_prefix
# by default will actually change.
# Use braces instead of parens because sh, perl, etc. also accept them.
bindir='${exec_prefix}/bin'
sbindir='${exec_prefix}/sbin'
libexecdir='${exec_prefix}/libexec'
datadir='${prefix}/share'
sysconfdir='${prefix}/etc'
sharedstatedir='${prefix}/com'
localstatedir='${prefix}/var'
libdir='${exec_prefix}/lib'
includedir='${prefix}/include'
oldincludedir='/usr/include'
infodir='${prefix}/info'
mandir='${prefix}/man'

ac_prev=
for ac_option
do
  # If the previous option needs an argument, assign it.
  if test -n "$ac_prev"; then
    eval "$ac_prev=\$ac_option"
    ac_prev=
    continue
  fi

  ac_optarg=`expr "x$ac_option" : 'x[^=]*=\(.*\)'`

  # Accept the important Cygnus configure options, so we can diagnose typos.

  case $ac_option in

  -bindir | --bindir | --bindi | --bind | --bin | --bi)
    ac_prev=bindir ;;
  -bindir=* | --bindir=* | --bindi=* | --bind=* | --bin=* | --bi=*)
    bindir=$ac_optarg ;;

  -build | --build | --buil | --bui | --bu)
    ac_prev=build_alias ;;
  -build=* | --build=* | --buil=* | --bui=* | --bu=*)
    build_alias=$ac_optarg ;;

  -cache-file | --cache-file | --cache-fil | --cache-fi \
  | --cache-f | --cache- | --cache | --cach | --cac | --ca | --c)
    ac_prev=cache_file ;;
  -cache-file=* | --cache-file=* | --cache-fil=* | --cache-fi=* \
  | --cache-f=* | --cache-=* | --cache=* | --cach=* | --cac=* | --ca=* | --c=*)
    cache_file=$ac_optarg ;;

  --config-cache | -C)
    cache_file=config.cache ;;

  -datadir | --datadir | --datadi | --datad | --data | --dat | --da)
    ac_prev=datadir ;;
  -datadir=* | --datadir=* | --datadi=* | --datad=* | --data=* | --dat=* \
  | --da=*)
    datadir=$ac_optarg ;;

  -disable-* | --disable-*)
    ac_feature=`expr "x$ac_option" : 'x-*disable-\(.*\)'`
    # Reject names that are not valid shell variable names.
    expr "x$ac_feature" : ".*[^-_$as_cr_alnum]" >/dev/null &&
      { echo "$as_me: error: invalid feature name: $ac_feature" >&2
   { (exit 1); exit 1; }; }
    ac_feature=`echo $ac_feature | sed 's/-/_/g'`
    eval "enable_$ac_feature=no" ;;

  -enable-* | --enable-*)
    ac_feature=`expr "x$ac_option" : 'x-*enable-\([^=]*\)'`
    # Reject names that are not valid shell variable names.
    expr "x$ac_feature" : ".*[^-_$as_cr_alnum]" >/dev/null &&
      { echo "$as_me: error: invalid feature name: $ac_feature" >&2
   { (exit 1); exit 1; }; }
    ac_feature=`echo $ac_feature | sed 's/-/_/g'`
    case $ac_option in
      *=*) ac_optarg=`echo "$ac_optarg" | sed "s/'/'\\\\\\\\''/g"`;;
      *) ac_optarg=yes ;;
    esac
    eval "enable_$ac_feature='$ac_optarg'" ;;

  -exec-prefix | --exec_prefix | --exec-prefix | --exec-prefi \
  | --exec-pref | --exec-pre | --exec-pr | --exec-p | --exec- \
  | --exec | --exe | --ex)
    ac_prev=exec_prefix ;;
  -exec-prefix=* | --exec_prefix=* | --exec-prefix=* | --exec-prefi=* \
  | --exec-pref=* | --exec-pre=* | --exec-pr=* | --exec-p=* | --exec-=* \
  | --exec=* | --exe=* | --ex=*)
    exec_prefix=$ac_optarg ;;

  -gas | --gas | --ga | --g)
    # Obsolete; use --with-gas.
    with_gas=yes ;;

  -help | --help | --hel | --he | -h)
    ac_init_help=long ;;
  -help=r* | --help=r* | --hel=r* | --he=r* | -hr*)
    ac_init_help=recursive ;;
  -help=s* | --help=s* | --hel=s* | --he=s* | -hs*)
    ac_init_help=short ;;

  -host | --host | --hos | --ho)
    ac_prev=host_alias ;;
  -host=* | --host=* | --hos=* | --ho=*)
    host_alias=$ac_optarg ;;

  -includedir | --includedir | --includedi | --included | --include \
  | --includ | --inclu | --incl | --inc)
    ac_prev=includedir ;;
  -includedir=* | --includedir=* | --includedi=* | --included=* | --include=* \
  | --includ=* | --inclu=* | --incl=* | --inc=*)
    includedir=$ac_optarg ;;

  -infodir | --infodir | --infodi | --infod | --info | --inf)
    ac_prev=infodir ;;
  -infodir=* | --infodir=* | --infodi=* | --infod=* | --info=* | --inf=*)
    infodir=$ac_optarg ;;

  -libdir | --libdir | --libdi | --libd)
    ac_prev=libdir ;;
  -libdir=* | --libdir=* | --libdi=* | --libd=*)
    libdir=$ac_optarg ;;

  -libexecdir | --libexecdir | --libexecdi | --libexecd | --libexec \
  | --libexe | --libex | --libe)
    ac_prev=libexecdir ;;
  -libexecdir=* | --libexecdir=* | --libexecdi=* | --libexecd=* | --libexec=* \
  | --libexe=* | --libex=* | --libe=*)
    libexecdir=$ac_optarg ;;

  -localstatedir | --localstatedir | --localstatedi | --localstated \
  | --localstate | --localstat | --localsta | --localst \
  | --locals | --local | --loca | --loc | --lo)
    ac_prev=localstatedir ;;
  -localstatedir=* | --localstatedir=* | --localstatedi=* | --localstated=* \
  | --localstate=* | --localstat=* | --localsta=* | --localst=* \
  | --locals=* | --local=* | --loca=* | --loc=* | --lo=*)
    localstatedir=$ac_optarg ;;

  -mandir | --mandir | --mandi | --mand | --man | --ma | --m)
    ac_prev=mandir ;;
  -mandir=* | --mandir=* | --mandi=* | --mand=* | --man=* | --ma=* | --m=*)
    mandir=$ac_optarg ;;

  -nfp | --nfp | --nf)
    # Obsolete; use --without-fp.
    with_fp=no ;;

  -no-create | --no-create | --no-creat | --no-crea | --no-cre \
  | --no-cr | --no-c | -n)
    no_create=yes ;;

  -no-recursion | --no-recursion | --no-recursio | --no-recursi \
  | --no-recurs | --no-recur | --no-recu | --no-rec | --no-re | --no-r)
    no_recursion=yes ;;

  -oldincludedir | --oldincludedir | --oldincludedi | --oldincluded \
  | --oldinclude | --oldinclud | --oldinclu | --oldincl | --oldinc \
  | --oldin | --oldi | --old | --ol | --o)
    ac_prev=oldincludedir ;;
  -oldincludedir=* | --oldincludedir=* | --oldincludedi=* | --oldincluded=* \
  | --oldinclude=* | --oldinclud=* | --oldinclu=* | --oldincl=* | --oldinc=* \
  | --oldin=* | --oldi=* | --old=* | --ol=* | --o=*)
    oldincludedir=$ac_optarg ;;

  -prefix | --prefix | --prefi | --pref | --pre | --pr | --p)
    ac_prev=prefix ;;
  -prefix=* | --prefix=* | --prefi=* | --pref=* | --pre=* | --pr=* | --p=*)
    prefix=$ac_optarg ;;

  -program-prefix | --program-prefix | --program-prefi | --program-pref \
  | --program-pre | --program-pr | --program-p)
    ac_prev=program_prefix ;;
  -program-prefix=* | --program-prefix=* | --program-prefi=* \
  | --program-pref=* | --program-pre=* | --program-pr=* | --program-p=*)
    program_prefix=$ac_optarg ;;

  -program-suffix | --program-suffix | --program-suffi | --program-suff \
  | --program-suf | --program-su | --program-s)
    ac_prev=program_suffix ;;
  -program-suffix=* | --program-suffix=* | --program-suffi=* \
  | --program-suff=* | --program-suf=* | --program-su=* | --program-s=*)
    program_suffix=$ac_optarg ;;

  -program-transform-name | --program-transform-name \
  | --program-transform-nam | --program-transform-na \
  | --program-transform-n | --program-transform- \
  | --program-transform | --program-transfor \
  | --program-transfo | --program-transf \
  | --program-trans | --program-tran \
  | --progr-tra | --program-tr | --program-t)
    ac_prev=program_transform_name ;;
  -program-transform-name=* | --program-transform-name=* \
  | --program-transform-nam=* | --program-transform-na=* \
  | --program-transform-n=* | --program-transform-=* \
  | --program-transform=* | --program-transfor=* \
  | --program-transfo=* | --program-transf=* \
  | --program-trans=* | --program-tran=* \
  | --progr-tra=* | --program-tr=* | --program-t=*)
    program_transform_name=$ac_optarg ;;

  -q | -quiet | --quiet | --quie | --qui | --qu | --q \
  | -silent | --silent | --silen | --sile | --sil)
    silent=yes ;;

  -sbindir | --sbindir | --sbindi | --sbind | --sbin | --sbi | --sb)
    ac_prev=sbindir ;;
  -sbindir=* | --sbindir=* | --sbindi=* | --sbind=* | --sbin=* \
  | --sbi=* | --sb=*)
    sbindir=$ac_optarg ;;

  -sharedstatedir | --sharedstatedir | --sharedstatedi \
  | --sharedstated | --sharedstate | --sharedstat | --sharedsta \
  | --sharedst | --shareds | --shared | --share | --shar \
  | --sha | --sh)
    ac_prev=sharedstatedir ;;
  -sharedstatedir=* | --sharedstatedir=* | --sharedstatedi=* \
  | --sharedstated=* | --sharedstate=* | --sharedstat=* | --sharedsta=* \
  | --sharedst=* | --shareds=* | --shared=* | --share=* | --shar=* \
  | --sha=* | --sh=*)
    sharedstatedir=$ac_optarg ;;

  -site | --site | --sit)
    ac_prev=site ;;
  -site=* | --site=* | --sit=*)
    site=$ac_optarg ;;

  -srcdir | --srcdir | --srcdi | --srcd | --src | --sr)
    ac_prev=srcdir ;;
  -srcdir=* | --srcdir=* | --srcdi=* | --srcd=* | --src=* | --sr=*)
    srcdir=$ac_optarg ;;

  -sysconfdir | --sysconfdir | --sysconfdi | --sysconfd | --sysconf \
  | --syscon | --sysco | --sysc | --sys | --sy)
    ac_prev=sysconfdir ;;
  -sysconfdir=* | --sysconfdir=* | --sysconfdi=* | --sysconfd=* | --sysconf=* \
  | --syscon=* | --sysco=* | --sysc=* | --sys=* | --sy=*)
    sysconfdir=$ac_optarg ;;

  -target | --target | --targe | --targ | --tar | --ta | --t)
    ac_prev=target_alias ;;
  -target=* | --target=* | --targe=* | --targ=* | --tar=* | --ta=* | --t=*)
    target_alias=$ac_optarg ;;

  -v | -verbose | --verbose | --verbos | --verbo | --verb)
    verbose=yes ;;

  -version | --version | --versio | --versi | --vers | -V)
    ac_init_version=: ;;

  -with-* | --with-*)
    ac_package=`expr "x$ac_option" : 'x-*with-\([^=]*\)'`
    # Reject names that are not valid shell variable names.
    expr "x$ac_package" : ".*[^-_$as_cr_alnum]" >/dev/null &&
      { echo "$as_me: error: invalid package name: $ac_package" >&2
   { (exit 1); exit 1; }; }
    ac_package=`echo $ac_package| sed 's/-/_/g'`
    case $ac_option in
      *=*) ac_optarg=`echo "$ac_optarg" | sed "s/'/'\\\\\\\\''/g"`;;
      *) ac_optarg=yes ;;
    esac
    eval "with_$ac_package='$ac_optarg'" ;;

  -without-* | --without-*)
    ac_package=`expr "x$ac_option" : 'x-*without-\(.*\)'`
    # Reject names that are not valid shell variable names.
    expr "x$ac_package" : ".*[^-_$as_cr_alnum]" >/dev/null &&
      { echo "$as_me: error: invalid package name: $ac_package" >&2
   { (exit 1); exit 1; }; }
    ac_package=`echo $ac_package | sed 's/-/_/g'`
    eval "with_$ac_package=no" ;;

  --x)
    # Obsolete; use --with-x.
    with_x=yes ;;

  -x-includes | --x-includes | --x-include | --x-includ | --x-inclu \
  | --x-incl | --x-inc | --x-in | --x-i)
    ac_prev=x_includes ;;
  -x-includes=* | --x-includes=* | --x-include=* | --x-includ=* | --x-inclu=* \
  | --x-incl=* | --x-inc=* | --x-in=* | --x-i=*)
    x_includes=$ac_optarg ;;

  -x-libraries | --x-libraries | --x-librarie | --x-librari \
  | --x-librar | --x-libra | --x-libr | --x-lib | --x-li | --x-l)
    ac_prev=x_libraries ;;
  -x-libraries=* | --x-libraries=* | --x-librarie=* | --x-librari=* \
  | --x-librar=* | --x-libra=* | --x-libr=* | --x-lib=* | --x-li=* | --x-l=*)
    x_libraries=$ac_optarg ;;

  -*) { echo "$as_me: error: unrecognized option: $ac_option
Try \`$0 --help' for more information." >&2
   { (exit 1); exit 1; }; }
    ;;

  *=*)
    ac_envvar=`expr "x$ac_option" : 'x\([^=]*\)='`
    # Reject names that are not valid shell variable names.
    expr "x$ac_envvar" : ".*[^_$as_cr_alnum]" >/dev/null &&
      { echo "$as_me: error: invalid variable name: $ac_envvar" >&2
   { (exit 1); exit 1; }; }
    ac_optarg=`echo "$ac_optarg" | sed "s/'/'\\\\\\\\''/g"`
    eval "$ac_envvar='$ac_optarg'"
    export $ac_envvar ;;

  *)
    # FIXME: should be removed in autoconf 3.0.
    echo "$as_me: WARNING: you should use --build, --host, --target" >&2
    expr "x$ac_option" : ".*[^-._$as_cr_alnum]" >/dev/null &&
      echo "$as_me: WARNING: invalid host type: $ac_option" >&2
    : ${build_alias=$ac_option} ${host_alias=$ac_option} ${target_alias=$ac_option}
    ;;

  esac
done

if test -n "$ac_prev"; then
  ac_option=--`echo $ac_prev | sed 's/_/-/g'`
  { echo "$as_me: error: missing argument to $ac_option" >&2
   { (exit 1); exit 1; }; }
fi

# Be sure to have absolute paths.
for ac_var in exec_prefix prefix
do
  eval ac_val=$`echo $ac_var`
  case $ac_val in
    [\\/$]* | ?:[\\/]* | NONE | '' ) ;;
    *)  { echo "$as_me: error: expected an absolute directory name for --$ac_var: $ac_val" >&2
   { (exit 1); exit 1; }; };;
  esac
done

# Be sure to have absolute paths.
for ac_var in bindir sbindir libexecdir datadir sysconfdir sharedstatedir \
	      localstatedir libdir includedir oldincludedir infodir mandir
do
  eval ac_val=$`echo $ac_var`
  case $ac_val in
    [\\/$]* | ?:[\\/]* ) ;;
    *)  { echo "$as_me: error: expected an absolute directory name for --$ac_var: $ac_val" >&2
   { (exit 1); exit 1; }; };;
  esac
done

# There might be people who depend on the old broken behavior: `$host'
# used to hold the argument of --host etc.
# FIXME: To remove some day.
build=$build_alias
host=$host_alias
target=$target_alias

# FIXME: To remove some day.
if test "x$host_alias" != x; then
  if test "x$build_alias" = x; then
    cross_compiling=maybe
    echo "$as_me: WARNING: If you wanted to set the --build type, don't use --host.
    If a cross compiler is detected then cross compile mode will be used." >&2
  elif test "x$build_alias" != "x$host_alias"; then
    cross_compiling=yes
  fi
fi

ac_tool_prefix=
test -n "$host_alias" && ac_tool_prefix=$host_alias-

test "$silent" = yes && exec 6>/dev/null


# Find the source files, if location was not specified.
if test -z "$srcdir"; then
  ac_srcdir_defaulted=yes
  # Try the directory containing this script, then its parent.
  ac_confdir=`(dirname "$0") 2>/dev/null ||
$as_expr X"$0" : 'X\(.*[^/]\)//*[^/][^/]*/*$' \| \
	 X"$0" : 'X\(//\)[^/]' \| \
	 X"$0" : 'X\(//\)$' \| \
	 X"$0" : 'X\(/\)' \| \
	 .     : '\(.\)' 2>/dev/null ||
echo X"$0" |
    sed '/^X\(.*[^/]\)\/\/*[^/][^/]*\/*$/{ s//\1/; q; }
  	  /^X\(\/\/\)[^/].*/{ s//\1/; q; }
  	  /^X\(\/\/\)$/{ s//\1/; q; }
  	  /^X\(\/\).*/{ s//\1/; q; }
  	  s/.*/./; q'`
  srcdir=$ac_confdir
  if test ! -r "$srcdir/$ac_unique_file"; then
    srcdir=..
  fi
else
  ac_srcdir_defaulted=no
fi
if test ! -r "$srcdir/$ac_unique_file"; then
  if test "$ac_srcdir_defaulted" = yes; then
    { echo "$as_me: error: cannot find sources ($ac_unique_file) in $ac_confdir or .." >&2
   { (exit 1); exit 1; }; }
  else
    { echo "$as_me: error: cannot find sources ($ac_unique_file) in $srcdir" >&2
   { (exit 1); exit 1; }; }
  fi
fi
(cd $srcdir && test -r "./$ac_unique_file") 2>/dev/null ||
  { echo "$as_me: error: sources are in $srcdir, but \`cd $srcdir' does not work" >&2
   { (exit 1); exit 1; }; }
srcdir=`echo "$srcdir" | sed 's%\([^\\/]\)[\\/]*$%\1%'`
ac_env_build_alias_set=${build_alias+set}
ac_env_build_alias_value=$build_alias
ac_cv_env_build_alias_set=${build_alias+set}
ac_cv_env_build_alias_value=$build_alias
ac_env_host_alias_set=${host_alias+set}
ac_env_host_alias_value=$host_alias
ac_cv_env_host_alias_set=${host_alias+set}
ac_cv_env_host_alias_value=$host_alias
ac_env_target_alias_set=${target_alias+set}
ac_env_target_alias_value=$target_alias
ac_cv_env_target_alias_set=${target_alias+set}
ac_cv_env_target_alias_value=$target_alias
ac_env_CC_set=${CC+set}
ac_env_CC_value=$CC
ac_cv_env_CC_set=${CC+set}
ac_cv_env_CC_value=$CC
ac_env_CFLAGS_set=${CFLAGS+set}
ac_env_CFLAGS_value=$CFLAGS
ac_cv_env_CFLAGS_set=${CFLAGS+set}
ac_cv_env_CFLAGS_value=$CFLAGS
ac_env_LDFLAGS_set=${LDFLAGS+set}
ac_env_LDFLAGS_value=$LDFLAGS
ac_cv_env_LDFLAGS_set=${LDFLAGS+set}
ac_cv_env_LDFLAGS_value=$LDFLAGS
ac_env_CPPFLAGS_set=${CPPFLAGS+set}
ac_env_CPPFLAGS_value=$CPPFLAGS
ac_cv_env_CPPFLAGS_set=${CPPFLAGS+set}
ac_cv_env_CPPFLAGS_value=$CPPFLAGS
ac_env_CXX_set=${CXX+set}
ac_env_CXX_value=$CXX
ac_cv_env_CXX_set=${CXX+set}
ac_cv_env_CXX_value=$CXX
ac_env_CXXFLAGS_set=${CXXFLAGS+set}
ac_env_CXXFLAGS_value=$CXXFLAGS
ac_cv_env_CXXFLAGS_set=${CXXFLAGS+set}
ac_cv_env_CXXFLAGS_value=$CXXFLAGS
ac_env_F77_set=${F77+set}
ac_env_F77_value=$F77
ac_cv_env_F77_set=${F77+set}
ac_cv_env_F77_value=$F77
ac_env_FFLAGS_set=${FFLAGS+set}
ac_env_FFLAGS_value=$FFLAGS
ac_cv_env_FFLAGS_set=${FFLAGS+set}
ac_cv_env_FFLAGS_value=$FFLAGS
ac_env_CPP_set=${CPP+set}
ac_env_CPP_value=$CPP
ac_cv_env_CPP_set=${CPP+set}
ac_cv_env_CPP_value=$CPP
ac_env_CXXCPP_set=${CXXCPP+set}
ac_env_CXXCPP_value=$CXXCPP
ac_cv_env_CXXCPP_set=${CXXCPP+set}
ac_cv_env_CXXCPP_value=$CXXCPP

#
# Report the --help message.
#
if test "$ac_init_help" = "long"; then
  # Omit some internal or obsolete options to make the list less imposing.
  # This message is too long to be a string in the A/UX 3.1 sh.
  cat <<_ACEOF
\`configure' configures this package to adapt to many kinds of systems.

Usage: $0 [OPTION]... [VAR=VALUE]...

To assign environment variables (e.g., CC, CFLAGS...), specify them as
VAR=VALUE.  See below for descriptions of some of the useful variables.

Defaults for the options are specified in brackets.

Configuration:
  -h, --help              display this help and exit
      --help=short        display options specific to this package
      --help=recursive    display the short help of all the included packages
  -V, --version           display version information and exit
  -q, --quiet, --silent   do not print \`checking...' messages
      --cache-file=FILE   cache test results in FILE [disabled]
  -C, --config-cache      alias for \`--cache-file=config.cache'
  -n, --no-create         do not create output files
      --srcdir=DIR        find the sources in DIR [configure dir or \`..']

_ACEOF

  cat <<_ACEOF
Installation directories:
  --prefix=PREFIX         install architecture-independent files in PREFIX
			  [$ac_default_prefix]
  --exec-prefix=EPREFIX   install architecture-dependent files in EPREFIX
			  [PREFIX]

By default, \`make install' will install all the files in
\`$ac_default_prefix/bin', \`$ac_default_prefix/lib' etc.  You can specify
an installation prefix other than \`$ac_default_prefix' using \`--prefix',
for instance \`--prefix=\$HOME'.

For better control, use the options below.

Fine tuning of the installation directories:
  --bindir=DIR           user executables [EPREFIX/bin]
  --sbindir=DIR          system admin executables [EPREFIX/sbin]
  --libexecdir=DIR       program executables [EPREFIX/libexec]
  --datadir=DIR          read-only architecture-independent data [PREFIX/share]
  --sysconfdir=DIR       read-only single-machine data [PREFIX/etc]
  --sharedstatedir=DIR   modifiable architecture-independent data [PREFIX/com]
  --localstatedir=DIR    modifiable single-machine data [PREFIX/var]
  --libdir=DIR           object code libraries [EPREFIX/lib]
  --includedir=DIR       C header files [PREFIX/include]
  --oldincludedir=DIR    C header files for non-gcc [/usr/include]
  --infodir=DIR          info documentation [PREFIX/info]
  --mandir=DIR           man documentation [PREFIX/man]
_ACEOF

  cat <<\_ACEOF

System types:
  --build=BUILD     configure for building on BUILD [guessed]
  --host=HOST       cross-compile to build programs to run on HOST [BUILD]
  --target=TARGET   configure for building compilers for TARGET [HOST]
_ACEOF
fi

if test -n "$ac_init_help"; then

  cat <<\_ACEOF

Optional Features:
  --disable-FEATURE       do not include FEATURE (same as --enable-FEATURE=no)
  --enable-FEATURE[=ARG]  include FEATURE [ARG=yes]
  --enable-debug          Compile with debugging options
  --enable-strict-arch    Code might only work on target cpu type
  --enable-production     Prepare for a production install.
  --disable-sysv-ipc      Disable use of SysV IPC.
  --disable-parallel      Compile for serial execution.
  --enable-always-use-mpi Causes MPI_Init to always be called from main
  --disable-long-long     Disable use of long long.
  --enable-threads        Compile allowing use of threads, if possible.
  --enable-ref-debug      Check for reference count overwrites/overflows/etc
  --enable-cross-compile  Rather than checking, assume cross compilation.
  --disable-doxygen-man   Disable doxygen man pages.
  --enable-sourceforge    Enable SourceForge web page generation
  --enable-components     Enable CCA components
  --disable-libtool       Do not use libtool.
  --enable-shared[=PKGS]
                          build shared libraries [default=no]
  --enable-static[=PKGS]
                          build static libraries [default=yes]
  --enable-fast-install[=PKGS]
                          optimize for fast installation [default=yes]
  --disable-libtool-lock  avoid locking (might break parallel builds)

Optional Packages:
  --with-PACKAGE[=ARG]    use PACKAGE [ARG=yes]
  --without-PACKAGE       do not use PACKAGE (same as --with-PACKAGE=no)
  --with-default-parallel Default parallism model: none, mpi, armcimpi or mtmpi
  --with-mpi-thread       Thread level for MPI (multiple,serialized,funneled,single)
  --with-build-id         Gives an identifier for the build.
  --with-default-memory   Gives the default memory allocation.
  --with-cc               Gives the name of the C compiler to use.
  --with-cxx              Gives the name of the C++ compiler to use.
  --with-f77              Gives the name of the FORTRAN 77 compiler to use.
  --with-cxx-optflags     Optimization flags to use with the C++ compiler.
  --with-cc-optflags      Optimization flags to use with the C compiler.
  --with-dot              Gives the path to the dot graph generator.
  --with-ranlib           Gives the name of the ranlib program.
  --with-ar               Names the archive creator.
  --with-ar-flags         Flags for the the archive creator.
  --with-ld               Names the object linker.
  --with-launch           The mpqcrun script launch string.
  --with-cca-launch        The ccarun script launch string.
  --with-sc-datadir       Specifies arch-independent install subdir.
  --with-include          Specifies include directories (-Idir1 -Idir2).
  --with-template         Specifies template instantation model.
  --with-sc-includedir    Specifies include file install subdir.
  --with-libs             Specifies libraries (-llib1 -llib2).
  --with-extra-flibs      Specifies libs needing a F77 runtime (-llib1 -llib2).
  --with-flibs            Specifies the F77 runtime (by default, will guess).
  --with-libdirs          Specifies library directories (-Ldir1 -Ldir2).
  --with-cca-chem-config  Specifies full pathname of cca-chem-config script.
  --with-gnu-ld           assume the C compiler uses GNU ld [default=no]
  --with-pic              try to use only PIC/non-PIC objects [default=use
                          both]
  --with-tags[=TAGS]
                          include additional configurations [automatic]
  --with-ccafe-config     path to the ccafe-config script.

Some influential environment variables:
  CC          C compiler command
  CFLAGS      C compiler flags
  LDFLAGS     linker flags, e.g. -L if you have libraries in a
              nonstandard directory 
  CPPFLAGS    C/C++ preprocessor flags, e.g. -I if you have
              headers in a nonstandard directory 
  CXX         C++ compiler command
  CXXFLAGS    C++ compiler flags
  F77         Fortran 77 compiler command
  FFLAGS      Fortran 77 compiler flags
  CPP         C preprocessor
  CXXCPP      C++ preprocessor

Use these variables to override the choices made by `configure' or to help
it to find libraries and programs with nonstandard names/locations.

_ACEOF
fi

if test "$ac_init_help" = "recursive"; then
  # If there are subdirs, report their specific --help.
  ac_popdir=`pwd`
  for ac_dir in : $ac_subdirs_all; do test "x$ac_dir" = x: && continue
    test -d $ac_dir || continue
    ac_builddir=.

if test "$ac_dir" != .; then
  ac_dir_suffix=/`echo "$ac_dir" | sed 's,^\.[\\/],,'`
  # A "../" for each directory in $ac_dir_suffix.
  ac_top_builddir=`echo "$ac_dir_suffix" | sed 's,/[^\\/]*,../,g'`
else
  ac_dir_suffix= ac_top_builddir=
fi

case $srcdir in
  .)  # No --srcdir option.  We are building in place.
    ac_srcdir=.
    if test -z "$ac_top_builddir"; then
       ac_top_srcdir=.
    else
       ac_top_srcdir=`echo $ac_top_builddir | sed 's,/$,,'`
    fi ;;
  [\\/]* | ?:[\\/]* )  # Absolute path.
    ac_srcdir=$srcdir$ac_dir_suffix;
    ac_top_srcdir=$srcdir ;;
  *) # Relative path.
    ac_srcdir=$ac_top_builddir$srcdir$ac_dir_suffix
    ac_top_srcdir=$ac_top_builddir$srcdir ;;
esac

# Do not use `cd foo && pwd` to compute absolute paths, because
# the directories may not exist.
case `pwd` in
.) ac_abs_builddir="$ac_dir";;
*)
  case "$ac_dir" in
  .) ac_abs_builddir=`pwd`;;
  [\\/]* | ?:[\\/]* ) ac_abs_builddir="$ac_dir";;
  *) ac_abs_builddir=`pwd`/"$ac_dir";;
  esac;;
esac
case $ac_abs_builddir in
.) ac_abs_top_builddir=${ac_top_builddir}.;;
*)
  case ${ac_top_builddir}. in
  .) ac_abs_top_builddir=$ac_abs_builddir;;
  [\\/]* | ?:[\\/]* ) ac_abs_top_builddir=${ac_top_builddir}.;;
  *) ac_abs_top_builddir=$ac_abs_builddir/${ac_top_builddir}.;;
  esac;;
esac
case $ac_abs_builddir in
.) ac_abs_srcdir=$ac_srcdir;;
*)
  case $ac_srcdir in
  .) ac_abs_srcdir=$ac_abs_builddir;;
  [\\/]* | ?:[\\/]* ) ac_abs_srcdir=$ac_srcdir;;
  *) ac_abs_srcdir=$ac_abs_builddir/$ac_srcdir;;
  esac;;
esac
case $ac_abs_builddir in
.) ac_abs_top_srcdir=$ac_top_srcdir;;
*)
  case $ac_top_srcdir in
  .) ac_abs_top_srcdir=$ac_abs_builddir;;
  [\\/]* | ?:[\\/]* ) ac_abs_top_srcdir=$ac_top_srcdir;;
  *) ac_abs_top_srcdir=$ac_abs_builddir/$ac_top_srcdir;;
  esac;;
esac

    cd $ac_dir
    # Check for guested configure; otherwise get Cygnus style configure.
    if test -f $ac_srcdir/configure.gnu; then
      echo
      $SHELL $ac_srcdir/configure.gnu  --help=recursive
    elif test -f $ac_srcdir/configure; then
      echo
      $SHELL $ac_srcdir/configure  --help=recursive
    elif test -f $ac_srcdir/configure.ac ||
	   test -f $ac_srcdir/configure.in; then
      echo
      $ac_configure --help
    else
      echo "$as_me: WARNING: no configuration information is in $ac_dir" >&2
    fi
    cd $ac_popdir
  done
fi

test -n "$ac_init_help" && exit 0
if $ac_init_version; then
  cat <<\_ACEOF

Copyright (C) 2003 Free Software Foundation, Inc.
This configure script is free software; the Free Software Foundation
gives unlimited permission to copy, distribute and modify it.
_ACEOF
  exit 0
fi
exec 5>config.log
cat >&5 <<_ACEOF
This file contains any messages produced by compilers while
running configure, to aid debugging if configure makes a mistake.

It was created by $as_me, which was
generated by GNU Autoconf 2.59.  Invocation command line was

  $ $0 $@

_ACEOF
{
cat <<_ASUNAME
## --------- ##
## Platform. ##
## --------- ##

hostname = `(hostname || uname -n) 2>/dev/null | sed 1q`
uname -m = `(uname -m) 2>/dev/null || echo unknown`
uname -r = `(uname -r) 2>/dev/null || echo unknown`
uname -s = `(uname -s) 2>/dev/null || echo unknown`
uname -v = `(uname -v) 2>/dev/null || echo unknown`

/usr/bin/uname -p = `(/usr/bin/uname -p) 2>/dev/null || echo unknown`
/bin/uname -X     = `(/bin/uname -X) 2>/dev/null     || echo unknown`

/bin/arch              = `(/bin/arch) 2>/dev/null              || echo unknown`
/usr/bin/arch -k       = `(/usr/bin/arch -k) 2>/dev/null       || echo unknown`
/usr/convex/getsysinfo = `(/usr/convex/getsysinfo) 2>/dev/null || echo unknown`
hostinfo               = `(hostinfo) 2>/dev/null               || echo unknown`
/bin/machine           = `(/bin/machine) 2>/dev/null           || echo unknown`
/usr/bin/oslevel       = `(/usr/bin/oslevel) 2>/dev/null       || echo unknown`
/bin/universe          = `(/bin/universe) 2>/dev/null          || echo unknown`

_ASUNAME

as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
  IFS=$as_save_IFS
  test -z "$as_dir" && as_dir=.
  echo "PATH: $as_dir"
done

} >&5

cat >&5 <<_ACEOF


## ----------- ##
## Core tests. ##
## ----------- ##

_ACEOF


# Keep a trace of the command line.
# Strip out --no-create and --no-recursion so they do not pile up.
# Strip out --silent because we don't want to record it for future runs.
# Also quote any args containing shell meta-characters.
# Make two passes to allow for proper duplicate-argument suppression.
ac_configure_args=
ac_configure_args0=
ac_configure_args1=
ac_sep=
ac_must_keep_next=false
for ac_pass in 1 2
do
  for ac_arg
  do
    case $ac_arg in
    -no-create | --no-c* | -n | -no-recursion | --no-r*) continue ;;
    -q | -quiet | --quiet | --quie | --qui | --qu | --q \
    | -silent | --silent | --silen | --sile | --sil)
      continue ;;
    *" "*|*"	"*|*[\[\]\~\#\$\^\&\*\(\)\{\}\\\|\;\<\>\?\"\']*)
      ac_arg=`echo "$ac_arg" | sed "s/'/'\\\\\\\\''/g"` ;;
    esac
    case $ac_pass in
    1) ac_configure_args0="$ac_configure_args0 '$ac_arg'" ;;
    2)
      ac_configure_args1="$ac_configure_args1 '$ac_arg'"
      if test $ac_must_keep_next = true; then
	ac_must_keep_next=false # Got value, back to normal.
      else
	case $ac_arg in
	  *=* | --config-cache | -C | -disable-* | --disable-* \
	  | -enable-* | --enable-* | -gas | --g* | -nfp | --nf* \
	  | -q | -quiet | --q* | -silent | --sil* | -v | -verb* \
	  | -with-* | --with-* | -without-* | --without-* | --x)
	    case "$ac_configure_args0 " in
	      "$ac_configure_args1"*" '$ac_arg' "* ) continue ;;
	    esac
	    ;;
	  -* ) ac_must_keep_next=true ;;
	esac
      fi
      ac_configure_args="$ac_configure_args$ac_sep'$ac_arg'"
      # Get rid of the leading space.
      ac_sep=" "
      ;;
    esac
  done
done
$as_unset ac_configure_args0 || test "${ac_configure_args0+set}" != set || { ac_configure_args0=; export ac_configure_args0; }
$as_unset ac_configure_args1 || test "${ac_configure_args1+set}" != set || { ac_configure_args1=; export ac_configure_args1; }

# When interrupted or exit'd, cleanup temporary files, and complete
# config.log.  We remove comments because anyway the quotes in there
# would cause problems or look ugly.
# WARNING: Be sure not to use single quotes in there, as some shells,
# such as our DU 5.0 friend, will then `close' the trap.
trap 'exit_status=$?
  # Save into config.log some information that might help in debugging.
  {
    echo

    cat <<\_ASBOX
## ---------------- ##
## Cache variables. ##
## ---------------- ##
_ASBOX
    echo
    # The following way of writing the cache mishandles newlines in values,
{
  (set) 2>&1 |
    case `(ac_space='"'"' '"'"'; set | grep ac_space) 2>&1` in
    *ac_space=\ *)
      sed -n \
	"s/'"'"'/'"'"'\\\\'"'"''"'"'/g;
	  s/^\\([_$as_cr_alnum]*_cv_[_$as_cr_alnum]*\\)=\\(.*\\)/\\1='"'"'\\2'"'"'/p"
      ;;
    *)
      sed -n \
	"s/^\\([_$as_cr_alnum]*_cv_[_$as_cr_alnum]*\\)=\\(.*\\)/\\1=\\2/p"
      ;;
    esac;
}
    echo

    cat <<\_ASBOX
## ----------------- ##
## Output variables. ##
## ----------------- ##
_ASBOX
    echo
    for ac_var in $ac_subst_vars
    do
      eval ac_val=$`echo $ac_var`
      echo "$ac_var='"'"'$ac_val'"'"'"
    done | sort
    echo

    if test -n "$ac_subst_files"; then
      cat <<\_ASBOX
## ------------- ##
## Output files. ##
## ------------- ##
_ASBOX
      echo
      for ac_var in $ac_subst_files
      do
	eval ac_val=$`echo $ac_var`
	echo "$ac_var='"'"'$ac_val'"'"'"
      done | sort
      echo
    fi

    if test -s confdefs.h; then
      cat <<\_ASBOX
## ----------- ##
## confdefs.h. ##
## ----------- ##
_ASBOX
      echo
      sed "/^$/d" confdefs.h | sort
      echo
    fi
    test "$ac_signal" != 0 &&
      echo "$as_me: caught signal $ac_signal"
    echo "$as_me: exit $exit_status"
  } >&5
  rm -f core *.core &&
  rm -rf conftest* confdefs* conf$$* $ac_clean_files &&
    exit $exit_status
     ' 0
for ac_signal in 1 2 13 15; do
  trap 'ac_signal='$ac_signal'; { (exit 1); exit 1; }' $ac_signal
done
ac_signal=0

# confdefs.h avoids OS command line length limits that DEFS can exceed.
rm -rf conftest* confdefs.h
# AIX cpp loses on an empty file, so make sure it contains at least a newline.
echo >confdefs.h

# Predefined preprocessor variables.

cat >>confdefs.h <<_ACEOF
#define PACKAGE_NAME "$PACKAGE_NAME"
_ACEOF


cat >>confdefs.h <<_ACEOF
#define PACKAGE_TARNAME "$PACKAGE_TARNAME"
_ACEOF


cat >>confdefs.h <<_ACEOF
#define PACKAGE_VERSION "$PACKAGE_VERSION"
_ACEOF


cat >>confdefs.h <<_ACEOF
#define PACKAGE_STRING "$PACKAGE_STRING"
_ACEOF


cat >>confdefs.h <<_ACEOF
#define PACKAGE_BUGREPORT "$PACKAGE_BUGREPORT"
_ACEOF


# Let the site file select an alternate cache file if it wants to.
# Prefer explicitly selected file to automatically selected ones.
if test -z "$CONFIG_SITE"; then
  if test "x$prefix" != xNONE; then
    CONFIG_SITE="$prefix/share/config.site $prefix/etc/config.site"
  else
    CONFIG_SITE="$ac_default_prefix/share/config.site $ac_default_prefix/etc/config.site"
  fi
fi
for ac_site_file in $CONFIG_SITE; do
  if test -r "$ac_site_file"; then
    { echo "$as_me:$LINENO: loading site script $ac_site_file" >&5
echo "$as_me: loading site script $ac_site_file" >&6;}
    sed 's/^/| /' "$ac_site_file" >&5
    . "$ac_site_file"
  fi
done


# Check that the precious variables saved in the cache have kept the same
# value.
ac_cache_corrupted=false
for ac_var in `(set) 2>&1 |
	       sed -n 's/^ac_env_\([a-zA-Z_0-9]*\)_set=.*/\1/p'`; do
  eval ac_old_set=\$ac_cv_env_${ac_var}_set
  eval ac_new_set=\$ac_env_${ac_var}_set
  eval ac_old_val="\$ac_cv_env_${ac_var}_value"
  eval ac_new_val="\$ac_env_${ac_var}_value"
  case $ac_old_set,$ac_new_set in
    set,)
      { echo "$as_me:$LINENO: error: \`$ac_var' was set to \`$ac_old_val' in the previous run" >&5
echo "$as_me: error: \`$ac_var' was set to \`$ac_old_val' in the previous run" >&2;}
      ac_cache_corrupted=: ;;
    ,set)
      { echo "$as_me:$LINENO: error: \`$ac_var' was not set in the previous run" >&5
echo "$as_me: error: \`$ac_var' was not set in the previous run" >&2;}
      ac_cache_corrupted=: ;;
    ,);;
    *)
      if test "x$ac_old_val" != "x$ac_new_val"; then
	{ echo "$as_me:$LINENO: error: \`$ac_var' has changed since the previous run:" >&5
echo "$as_me: error: \`$ac_var' has changed since the previous run:" >&2;}
	{ echo "$as_me:$LINENO:   former value:  $ac_old_val" >&5
echo "$as_me:   former value:  $ac_old_val" >&2;}
	{ echo "$as_me:$LINENO:   current value: $ac_new_val" >&5
echo "$as_me:   current value: $ac_new_val" >&2;}
	ac_cache_corrupted=:
      fi;;
  esac
  # Pass precious variables to config.status.
  if test "$ac_new_set" = set; then
    case $ac_new_val in
    *" "*|*"	"*|*[\[\]\~\#\$\^\&\*\(\)\{\}\\\|\;\<\>\?\"\']*)
      ac_arg=$ac_var=`echo "$ac_new_val" | sed "s/'/'\\\\\\\\''/g"` ;;
    *) ac_arg=$ac_var=$ac_new_val ;;
    esac
    case " $ac_configure_args " in
      *" '$ac_arg' "*) ;; # Avoid dups.  Use of quotes ensures accuracy.
      *) ac_configure_args="$ac_configure_args '$ac_arg'" ;;
    esac
  fi
done
if $ac_cache_corrupted; then
  { echo "$as_me:$LINENO: error: changes in the environment can compromise the build" >&5
echo "$as_me: error: changes in the environment can compromise the build" >&2;}
  { { echo "$as_me:$LINENO: error: run \`make distclean' and/or \`rm $cache_file' and start over" >&5
echo "$as_me: error: run \`make distclean' and/or \`rm $cache_file' and start over" >&2;}
   { (exit 1); exit 1; }; }
fi

ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu




















          ac_config_headers="$ac_config_headers src/lib/scconfig.h"

ac_aux_dir=
for ac_dir in bin $srcdir/bin; do
  if test -f $ac_dir/install-sh; then
    ac_aux_dir=$ac_dir
    ac_install_sh="$ac_aux_dir/install-sh -c"
    break
  elif test -f $ac_dir/install.sh; then
    ac_aux_dir=$ac_dir
    ac_install_sh="$ac_aux_dir/install.sh -c"
    break
  elif test -f $ac_dir/shtool; then
    ac_aux_dir=$ac_dir
    ac_install_sh="$ac_aux_dir/shtool install -c"
    break
  fi
done
if test -z "$ac_aux_dir"; then
  { { echo "$as_me:$LINENO: error: cannot find install-sh or install.sh in bin $srcdir/bin" >&5
echo "$as_me: error: cannot find install-sh or install.sh in bin $srcdir/bin" >&2;}
   { (exit 1); exit 1; }; }
fi
ac_config_guess="$SHELL $ac_aux_dir/config.guess"
ac_config_sub="$SHELL $ac_aux_dir/config.sub"
ac_configure="$SHELL $ac_aux_dir/configure" # This should be Cygnus configure.


# Make sure we can run config.sub.
$ac_config_sub sun4 >/dev/null 2>&1 ||
  { { echo "$as_me:$LINENO: error: cannot run $ac_config_sub" >&5
echo "$as_me: error: cannot run $ac_config_sub" >&2;}
   { (exit 1); exit 1; }; }

echo "$as_me:$LINENO: checking build system type" >&5
echo $ECHO_N "checking build system type... $ECHO_C" >&6
if test "${ac_cv_build+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  ac_cv_build_alias=$build_alias
test -z "$ac_cv_build_alias" &&
  ac_cv_build_alias=`$ac_config_guess`
test -z "$ac_cv_build_alias" &&
  { { echo "$as_me:$LINENO: error: cannot guess build type; you must specify one" >&5
echo "$as_me: error: cannot guess build type; you must specify one" >&2;}
   { (exit 1); exit 1; }; }
ac_cv_build=`$ac_config_sub $ac_cv_build_alias` ||
  { { echo "$as_me:$LINENO: error: $ac_config_sub $ac_cv_build_alias failed" >&5
echo "$as_me: error: $ac_config_sub $ac_cv_build_alias failed" >&2;}
   { (exit 1); exit 1; }; }

fi
echo "$as_me:$LINENO: result: $ac_cv_build" >&5
echo "${ECHO_T}$ac_cv_build" >&6
build=$ac_cv_build
build_cpu=`echo $ac_cv_build | sed 's/^\([^-]*\)-\([^-]*\)-\(.*\)$/\1/'`
build_vendor=`echo $ac_cv_build | sed 's/^\([^-]*\)-\([^-]*\)-\(.*\)$/\2/'`
build_os=`echo $ac_cv_build | sed 's/^\([^-]*\)-\([^-]*\)-\(.*\)$/\3/'`


echo "$as_me:$LINENO: checking host system type" >&5
echo $ECHO_N "checking host system type... $ECHO_C" >&6
if test "${ac_cv_host+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  ac_cv_host_alias=$host_alias
test -z "$ac_cv_host_alias" &&
  ac_cv_host_alias=$ac_cv_build_alias
ac_cv_host=`$ac_config_sub $ac_cv_host_alias` ||
  { { echo "$as_me:$LINENO: error: $ac_config_sub $ac_cv_host_alias failed" >&5
echo "$as_me: error: $ac_config_sub $ac_cv_host_alias failed" >&2;}
   { (exit 1); exit 1; }; }

fi
echo "$as_me:$LINENO: result: $ac_cv_host" >&5
echo "${ECHO_T}$ac_cv_host" >&6
host=$ac_cv_host
host_cpu=`echo $ac_cv_host | sed 's/^\([^-]*\)-\([^-]*\)-\(.*\)$/\1/'`
host_vendor=`echo $ac_cv_host | sed 's/^\([^-]*\)-\([^-]*\)-\(.*\)$/\2/'`
host_os=`echo $ac_cv_host | sed 's/^\([^-]*\)-\([^-]*\)-\(.*\)$/\3/'`


echo "$as_me:$LINENO: checking target system type" >&5
echo $ECHO_N "checking target system type... $ECHO_C" >&6
if test "${ac_cv_target+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  ac_cv_target_alias=$target_alias
test "x$ac_cv_target_alias" = "x" &&
  ac_cv_target_alias=$ac_cv_host_alias
ac_cv_target=`$ac_config_sub $ac_cv_target_alias` ||
  { { echo "$as_me:$LINENO: error: $ac_config_sub $ac_cv_target_alias failed" >&5
echo "$as_me: error: $ac_config_sub $ac_cv_target_alias failed" >&2;}
   { (exit 1); exit 1; }; }

fi
echo "$as_me:$LINENO: result: $ac_cv_target" >&5
echo "${ECHO_T}$ac_cv_target" >&6
target=$ac_cv_target
target_cpu=`echo $ac_cv_target | sed 's/^\([^-]*\)-\([^-]*\)-\(.*\)$/\1/'`
target_vendor=`echo $ac_cv_target | sed 's/^\([^-]*\)-\([^-]*\)-\(.*\)$/\2/'`
target_os=`echo $ac_cv_target | sed 's/^\([^-]*\)-\([^-]*\)-\(.*\)$/\3/'`


# The aliases save the names the user supplied, while $host etc.
# will get canonicalized.
test -n "$target_alias" &&
  test "$program_prefix$program_suffix$program_transform_name" = \
    NONENONEs,x,x, &&
  program_prefix=${target_alias}-

cat >>confdefs.h <<_ACEOF
#define HOST_ARCH "$host"
_ACEOF

cat >>confdefs.h <<_ACEOF
#define TARGET_ARCH "$target"
_ACEOF





SC_MMM_VERSION=2.3.1

SC_SO_VERSION=8:0:1


SC_MAJOR_VERSION=`echo $SC_MMM_VERSION|sed 's/\([0-9]*\)\.[0-9]*\.[0-9]*/\1/'`
SC_MINOR_VERSION=`echo $SC_MMM_VERSION|sed 's/[0-9]*\.\([0-9]*\)\.[0-9]*/\1/'`
SC_MICRO_VERSION=`echo $SC_MMM_VERSION|sed 's/[0-9]*\.[0-9]*\.\([0-9]*\)/\1/'`
cat >>confdefs.h <<_ACEOF
#define SC_MAJOR_VERSION $SC_MAJOR_VERSION
_ACEOF

cat >>confdefs.h <<_ACEOF
#define SC_MINOR_VERSION $SC_MINOR_VERSION
_ACEOF

cat >>confdefs.h <<_ACEOF
#define SC_MICRO_VERSION $SC_MICRO_VERSION
_ACEOF


EXCLUDED_DIRS=


# Check whether --enable-debug or --disable-debug was given.
if test "${enable_debug+set}" = set; then
  enableval="$enable_debug"

case $enableval in
  yes)
    DEBUG=yes
  ;;
  no)
    DEBUG=no
  ;;
  opt)
    DEBUG=opt
  ;;
  *)
    { { echo "$as_me:$LINENO: error: Invalid value for --enable-debug ($enableval)" >&5
echo "$as_me: error: Invalid value for --enable-debug ($enableval)" >&2;}
   { (exit 1); exit 1; }; }
  ;;
esac

else

    DEBUG=no


fi;

# Check whether --enable-strict-arch or --disable-strict-arch was given.
if test "${enable_strict_arch+set}" = set; then
  enableval="$enable_strict_arch"

case $enableval in
  yes)
    STRICT_ARCH=yes
  ;;
  no)
    STRICT_ARCH=no
  ;;
  *)
    { { echo "$as_me:$LINENO: error: Invalid value for --enable-strict-arch ($enableval)" >&5
echo "$as_me: error: Invalid value for --enable-strict-arch ($enableval)" >&2;}
   { (exit 1); exit 1; }; }
  ;;
esac

else

    STRICT_ARCH=no


fi;

enableproduction=no
# Check whether --enable-production or --disable-production was given.
if test "${enable_production+set}" = set; then
  enableval="$enable_production"

case $enableval in
  yes)
    enableproduction=yes
  ;;
  no)
  ;;
  *)
    { { echo "$as_me:$LINENO: error: Invalid value for --enable-production ($enableval)" >&5
echo "$as_me: error: Invalid value for --enable-production ($enableval)" >&2;}
   { (exit 1); exit 1; }; }
  ;;
esac

fi;

# Check whether --enable-sysv-ipc or --disable-sysv-ipc was given.
if test "${enable_sysv_ipc+set}" = set; then
  enableval="$enable_sysv_ipc"

case $enableval in
  yes)
    SYSVIPC=yes
  ;;
  no)
    SYSVIPC=no
  ;;
  *)
    { { echo "$as_me:$LINENO: error: Invalid value for --enable-sysv-ipc ($enableval)" >&5
echo "$as_me: error: Invalid value for --enable-sysv-ipc ($enableval)" >&2;}
   { (exit 1); exit 1; }; }
  ;;
esac

else

    SYSVIPC=yes


fi;

# Check whether --enable-parallel or --disable-parallel was given.
if test "${enable_parallel+set}" = set; then
  enableval="$enable_parallel"

case $enableval in
  yes)
    PARALLEL=yes
  ;;
  no)
    PARALLEL=no
  ;;
  *)
    { { echo "$as_me:$LINENO: error: Invalid value for --enable-parallel ($enableval)" >&5
echo "$as_me: error: Invalid value for --enable-parallel ($enableval)" >&2;}
   { (exit 1); exit 1; }; }
  ;;
esac

else

    PARALLEL=yes


fi;

# Check whether --enable-always-use-mpi or --disable-always-use-mpi was given.
if test "${enable_always_use_mpi+set}" = set; then
  enableval="$enable_always_use_mpi"

case $enableval in
  yes)
    ALWAYS_USE_MPI=yes
  ;;
  no)
    ALWAYS_USE_MPI=no
  ;;
  *)
    { { echo "$as_me:$LINENO: error: Invalid value for --enable-always-use-mpi ($enableval)" >&5
echo "$as_me: error: Invalid value for --enable-always-use-mpi ($enableval)" >&2;}
   { (exit 1); exit 1; }; }
  ;;
esac

else

    ALWAYS_USE_MPI=no


fi;

DEFAULT_PARALLEL=none

# Check whether --with-default-parallel or --without-default-parallel was given.
if test "${with_default_parallel+set}" = set; then
  withval="$with_default_parallel"
  DEFAULT_PARALLEL=$withval

fi;
if test $DEFAULT_PARALLEL = mpi; then
  cat >>confdefs.h <<\_ACEOF
#define DEFAULT_MPI 1
_ACEOF

elif test $DEFAULT_PARALLEL = mtmpi; then
  cat >>confdefs.h <<\_ACEOF
#define DEFAULT_MPI 1
_ACEOF

  cat >>confdefs.h <<\_ACEOF
#define DEFAULT_MTMPI 1
_ACEOF

elif test $DEFAULT_PARALLEL = armcimpi; then
  cat >>confdefs.h <<\_ACEOF
#define DEFAULT_MPI 1
_ACEOF

  cat >>confdefs.h <<\_ACEOF
#define DEFAULT_ARMCI 1
_ACEOF

fi

SC_MPI_THREAD_LEVEL=MPI_THREAD_MULTIPLE

# Check whether --with-mpi-thread or --without-mpi-thread was given.
if test "${with_mpi_thread+set}" = set; then
  withval="$with_mpi_thread"

   case $withval in
   multiple)
        SC_MPI_THREAD_LEVEL=MPI_THREAD_MULTIPLE
   ;;
   serialized)
        SC_MPI_THREAD_LEVEL=MPI_THREAD_SERIALIZED
   ;;
   funneled)
        SC_MPI_THREAD_LEVEL=MPI_THREAD_FUNNELED
   ;;
   single)
        SC_MPI_THREAD_LEVEL=MPI_THREAD_SINGLE
   ;;
   *)
     { { echo "$as_me:$LINENO: error: Invalid value for --with-mpi-thread ($withval)" >&5
echo "$as_me: error: Invalid value for --with-mpi-thread ($withval)" >&2;}
   { (exit 1); exit 1; }; }
   ;;
   esac


fi;
cat >>confdefs.h <<_ACEOF
#define SC_MPI_THREAD_LEVEL $SC_MPI_THREAD_LEVEL
_ACEOF


# Check whether --enable-long-long or --disable-long-long was given.
if test "${enable_long_long+set}" = set; then
  enableval="$enable_long_long"

case $enableval in
  yes)
    LONGLONG=yes
  ;;
  no)
    LONGLONG=no
  ;;
  *)
    { { echo "$as_me:$LINENO: error: Invalid value for --enable-long-long ($enableval)" >&5
echo "$as_me: error: Invalid value for --enable-long-long ($enableval)" >&2;}
   { (exit 1); exit 1; }; }
  ;;
esac

else

    LONGLONG=yes


fi;

# Check whether --enable-threads or --disable-threads was given.
if test "${enable_threads+set}" = set; then
  enableval="$enable_threads"

case $enableval in
  yes)
    THREADS=yes
  ;;
  no)
    THREADS=no
  ;;
  *)
    { { echo "$as_me:$LINENO: error: Invalid value for --enable-threads ($enableval)" >&5
echo "$as_me: error: Invalid value for --enable-threads ($enableval)" >&2;}
   { (exit 1); exit 1; }; }
  ;;
esac

else

    THREADS=yes


fi;

# Check whether --enable-ref-debug or --disable-ref-debug was given.
if test "${enable_ref_debug+set}" = set; then
  enableval="$enable_ref_debug"

case $enableval in
  yes)
  ;;
  no)
    cat >>confdefs.h <<\_ACEOF
#define REF_OPTIMIZE 1
_ACEOF

  ;;
  *)
    { { echo "$as_me:$LINENO: error: Invalid value for --enable-ref-debug ($enableval)" >&5
echo "$as_me: error: Invalid value for --enable-ref-debug ($enableval)" >&2;}
   { (exit 1); exit 1; }; }
  ;;
esac

else

  if test $DEBUG = no -o $DEBUG = opt; then
    cat >>confdefs.h <<\_ACEOF
#define REF_OPTIMIZE 1
_ACEOF

  fi


fi;

# Check whether --enable-cross-compile or --disable-cross-compile was given.
if test "${enable_cross_compile+set}" = set; then
  enableval="$enable_cross_compile"

case $enableval in
  yes)
    cross_compiling=yes
  ;;
  no)
  ;;
  *)
    { { echo "$as_me:$LINENO: error: Invalid value for --enable-cross-compile ($enableval)" >&5
echo "$as_me: error: Invalid value for --enable-cross-compile ($enableval)" >&2;}
   { (exit 1); exit 1; }; }
  ;;
esac

fi;

DOXYGEN_MAN=YES
# Check whether --enable-doxygen-man or --disable-doxygen-man was given.
if test "${enable_doxygen_man+set}" = set; then
  enableval="$enable_doxygen_man"

case $enableval in
  yes)
  ;;
  no)
    DOXYGEN_MAN=NO
  ;;
  *)
    { { echo "$as_me:$LINENO: error: Invalid value for --(dis|en)able-doxygen-man ($enableval)" >&5
echo "$as_me: error: Invalid value for --(dis|en)able-doxygen-man ($enableval)" >&2;}
   { (exit 1); exit 1; }; }
  ;;
esac


fi;


# Check whether --enable-sourceforge or --disable-sourceforge was given.
if test "${enable_sourceforge+set}" = set; then
  enableval="$enable_sourceforge"

case $enableval in
  yes)
    FOOTER_HTML=sf_footer.html
  ;;
  no)
    FOOTER_HTML=footer.html
  ;;
  *)
    { { echo "$as_me:$LINENO: error: Invalid value for --enable-sourceforge ($enableval)" >&5
echo "$as_me: error: Invalid value for --enable-sourceforge ($enableval)" >&2;}
   { (exit 1); exit 1; }; }
  ;;
esac

else

    FOOTER_HTML=footer.html


fi;


# Check whether --enable-components or --disable-components was given.
if test "${enable_components+set}" = set; then
  enableval="$enable_components"

case $enableval in
  yes)
    components=yes
  ;;
  no)
    components=no
  ;;
  *)
    { { echo "$as_me:$LINENO: error: Invalid value for --enable-components ($enableval)" >&5
echo "$as_me: error: Invalid value for --enable-components ($enableval)" >&2;}
   { (exit 1); exit 1; }; }
  ;;
esac

else

    components=no


fi;
ENABLECCA=$components


BUILDID=""

# Check whether --with-build-id or --without-build-id was given.
if test "${with_build_id+set}" = set; then
  withval="$with_build_id"
  BUILDID=$withval

fi;

cat >>confdefs.h <<_ACEOF
#define SC_BUILDID "$BUILDID"
_ACEOF


DEFAULT_SC_MEMORY=32000000

# Check whether --with-default-memory or --without-default-memory was given.
if test "${with_default_memory+set}" = set; then
  withval="$with_default_memory"
  DEFAULT_SC_MEMORY=$withval

fi;
cat >>confdefs.h <<_ACEOF
#define DEFAULT_SC_MEMORY $DEFAULT_SC_MEMORY
_ACEOF


if test "$BUILDID"; then
  SC_VERSION="$SC_MMM_VERSION-$BUILDID"
else
  SC_VERSION="$SC_MMM_VERSION"
fi

cat >>confdefs.h <<_ACEOF
#define SC_VERSION "$SC_VERSION"
_ACEOF



ac_default_prefix="/usr/local/mpqc/$SC_VERSION"


# Check whether --with-cc or --without-cc was given.
if test "${with_cc+set}" = set; then
  withval="$with_cc"
  CC=$withval

fi;


# Check whether --with-cxx or --without-cxx was given.
if test "${with_cxx+set}" = set; then
  withval="$with_cxx"
  CXX=$withval

fi;


# Check whether --with-f77 or --without-f77 was given.
if test "${with_f77+set}" = set; then
  withval="$with_f77"
  F77=$withval

fi;


# Check whether --with-cxx-optflags or --without-cxx-optflags was given.
if test "${with_cxx_optflags+set}" = set; then
  withval="$with_cxx_optflags"
  GIVEN_CXXOPTIONS_OPT=$withval

fi;


# Check whether --with-cc-optflags or --without-cc-optflags was given.
if test "${with_cc_optflags+set}" = set; then
  withval="$with_cc_optflags"
  GIVEN_COPTIONS_OPT=$withval

fi;

DOT=yes

# Check whether --with-dot or --without-dot was given.
if test "${with_dot+set}" = set; then
  withval="$with_dot"
  DOT=$withval

fi;


# Check whether --with-ranlib or --without-ranlib was given.
if test "${with_ranlib+set}" = set; then
  withval="$with_ranlib"
  RANLIB=$withval

fi;


# Check whether --with-ar or --without-ar was given.
if test "${with_ar+set}" = set; then
  withval="$with_ar"
  AR=$withval

fi;

ARFLAGS=r

# Check whether --with-ar-flags or --without-ar-flags was given.
if test "${with_ar_flags+set}" = set; then
  withval="$with_ar_flags"
  ARFLAGS=$withval

fi;



# Check whether --with-ld or --without-ld was given.
if test "${with_ld+set}" = set; then
  withval="$with_ld"
  LD=$withval

fi;

LAUNCH="%MPQC% [-o %OUTPUT%] %INPUT%"

# Check whether --with-launch or --without-launch was given.
if test "${with_launch+set}" = set; then
  withval="$with_launch"
  LAUNCH=$withval

fi;


CCALAUNCH="%CCAFE% --ccafe-rc %INPUT% --ccafe-remap-stdio --ccafe-outputdir %OUTPUT%";

# Check whether --with-cca-launch or --without-cca-launch was given.
if test "${with_cca_launch+set}" = set; then
  withval="$with_cca_launch"
  CCALAUNCH=$withval

fi;


if test $prefix = $ac_default_prefix -o $prefix = NONE; then
  scdatadir=$datadir
else
  scdatadir=$datadir/mpqc/$SC_VERSION
fi

# Check whether --with-sc-datadir or --without-sc-datadir was given.
if test "${with_sc_datadir+set}" = set; then
  withval="$with_sc_datadir"
  scdatadir=$withval

fi;



# Check whether --with-include or --without-include was given.
if test "${with_include+set}" = set; then
  withval="$with_include"
  EXTRAINCLUDE=$withval
CPPFLAGS=$withval
echo Using extra include directories: $withval

fi;

template_instantiation=none

# Check whether --with-template or --without-template was given.
if test "${with_template+set}" = set; then
  withval="$with_template"
  template_instantiation=$withval
echo Using extra include directories: $withval

fi;

scincludedir=$includedir

# Check whether --with-sc-includedir or --without-sc-includedir was given.
if test "${with_sc_includedir+set}" = set; then
  withval="$with_sc_includedir"
  scincludedir=$withval

fi;



# Check whether --with-libs or --without-libs was given.
if test "${with_libs+set}" = set; then
  withval="$with_libs"
  LIBS=$withval
echo Using extra libraries: $withval

fi;

XTRA_FLIBS=

# Check whether --with-extra-flibs or --without-extra-flibs was given.
if test "${with_extra_flibs+set}" = set; then
  withval="$with_extra_flibs"
  XTRA_FLIBS=$withval
echo Using extra FORTRAN libraries: $withval

fi;

have_flibs=no

# Check whether --with-flibs or --without-flibs was given.
if test "${with_flibs+set}" = set; then
  withval="$with_flibs"
  FLIBS=$withval
have_flibs=yes
echo Using FORTRAN runtime libraries: $withval

fi;

LDFLAGS=
LIBDIRS=

# Check whether --with-libdirs or --without-libdirs was given.
if test "${with_libdirs+set}" = set; then
  withval="$with_libdirs"
  LIBDIRS=$withval
LDFLAGS=$withval
echo Using extra library directories: $withval

fi;


# Check whether --with-cca-chem-config or --without-cca-chem-config was given.
if test "${with_cca_chem_config+set}" = set; then
  withval="$with_cca_chem_config"

  CCA_CHEM_CONFIG=$withval
  echo Using cca-chem-config: $withval

else

  if test "$components" == "yes"; then
    # Extract the first word of "cca-chem-config", so it can be a program name with args.
set dummy cca-chem-config; ac_word=$2
echo "$as_me:$LINENO: checking for $ac_word" >&5
echo $ECHO_N "checking for $ac_word... $ECHO_C" >&6
if test "${ac_cv_path_CCA_CHEM_CONFIG+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  case $CCA_CHEM_CONFIG in
  [\\/]* | ?:[\\/]*)
  ac_cv_path_CCA_CHEM_CONFIG="$CCA_CHEM_CONFIG" # Let the user override the test with a path.
  ;;
  *)
  as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
  IFS=$as_save_IFS
  test -z "$as_dir" && as_dir=.
  for ac_exec_ext in '' $ac_executable_extensions; do
  if $as_executable_p "$as_dir/$ac_word$ac_exec_ext"; then
    ac_cv_path_CCA_CHEM_CONFIG="$as_dir/$ac_word$ac_exec_ext"
    echo "$as_me:$LINENO: found $as_dir/$ac_word$ac_exec_ext" >&5
    break 2
  fi
done
done

  test -z "$ac_cv_path_CCA_CHEM_CONFIG" && ac_cv_path_CCA_CHEM_CONFIG=""not-found""
  ;;
esac
fi
CCA_CHEM_CONFIG=$ac_cv_path_CCA_CHEM_CONFIG

if test -n "$CCA_CHEM_CONFIG"; then
  echo "$as_me:$LINENO: result: $CCA_CHEM_CONFIG" >&5
echo "${ECHO_T}$CCA_CHEM_CONFIG" >&6
else
  echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
fi

  fi


fi;


if test X$ac_srcdir_defaulted = Xyes; then
  case $srcdir in
    .|..|./*|../*)
      srcdir=`(cd $srcdir; pwd)`
      #srcdir=`(cd $srcdir; echo $PWD)`
      ;;
  esac
fi


compiledir=`pwd`



if test $exec_prefix = "NONE"; then
  if test $prefix = "NONE"; then
    scbindir=$ac_default_prefix/bin;
    sclibdir=$ac_default_prefix/lib;
  else
    scbindir=$prefix/bin;
    sclibdir=$prefix/lib;
  fi
else
  scbindir=$exec_prefix/bin
  sclibdir=$exec_prefix/lib
fi



echo "$as_me:$LINENO: checking whether ln -s works" >&5
echo $ECHO_N "checking whether ln -s works... $ECHO_C" >&6
LN_S=$as_ln_s
if test "$LN_S" = "ln -s"; then
  echo "$as_me:$LINENO: result: yes" >&5
echo "${ECHO_T}yes" >&6
else
  echo "$as_me:$LINENO: result: no, using $LN_S" >&5
echo "${ECHO_T}no, using $LN_S" >&6
fi

# Find a good install program.  We prefer a C program (faster),
# so one script is as good as another.  But avoid the broken or
# incompatible versions:
# SysV /etc/install, /usr/sbin/install
# SunOS /usr/etc/install
# IRIX /sbin/install
# AIX /bin/install
# AmigaOS /C/install, which installs bootblocks on floppy discs
# AIX 4 /usr/bin/installbsd, which doesn't work without a -g flag
# AFS /usr/afsws/bin/install, which mishandles nonexistent args
# SVR4 /usr/ucb/install, which tries to use the nonexistent group "staff"
# OS/2's system install, which has a completely different semantic
# ./install, which can be erroneously created by make from ./install.sh.
echo "$as_me:$LINENO: checking for a BSD-compatible install" >&5
echo $ECHO_N "checking for a BSD-compatible install... $ECHO_C" >&6
if test -z "$INSTALL"; then
if test "${ac_cv_path_install+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
  IFS=$as_save_IFS
  test -z "$as_dir" && as_dir=.
  # Account for people who put trailing slashes in PATH elements.
case $as_dir/ in
  ./ | .// | /cC/* | \
  /etc/* | /usr/sbin/* | /usr/etc/* | /sbin/* | /usr/afsws/bin/* | \
  ?:\\/os2\\/install\\/* | ?:\\/OS2\\/INSTALL\\/* | \
  /usr/ucb/* ) ;;
  *)
    # OSF1 and SCO ODT 3.0 have their own names for install.
    # Don't use installbsd from OSF since it installs stuff as root
    # by default.
    for ac_prog in ginstall scoinst install; do
      for ac_exec_ext in '' $ac_executable_extensions; do
	if $as_executable_p "$as_dir/$ac_prog$ac_exec_ext"; then
	  if test $ac_prog = install &&
	    grep dspmsg "$as_dir/$ac_prog$ac_exec_ext" >/dev/null 2>&1; then
	    # AIX install.  It has an incompatible calling convention.
	    :
	  elif test $ac_prog = install &&
	    grep pwplus "$as_dir/$ac_prog$ac_exec_ext" >/dev/null 2>&1; then
	    # program-specific install script used by HP pwplus--don't use.
	    :
	  else
	    ac_cv_path_install="$as_dir/$ac_prog$ac_exec_ext -c"
	    break 3
	  fi
	fi
      done
    done
    ;;
esac
done


fi
  if test "${ac_cv_path_install+set}" = set; then
    INSTALL=$ac_cv_path_install
  else
    # As a last resort, use the slow shell script.  We don't cache a
    # path for INSTALL within a source directory, because that will
    # break other packages using the cache if that directory is
    # removed, or if the path is relative.
    INSTALL=$ac_install_sh
  fi
fi
echo "$as_me:$LINENO: result: $INSTALL" >&5
echo "${ECHO_T}$INSTALL" >&6

# Use test -z because SunOS4 sh mishandles braces in ${var-val}.
# It thinks the first close brace ends the variable substitution.
test -z "$INSTALL_PROGRAM" && INSTALL_PROGRAM='${INSTALL}'

test -z "$INSTALL_SCRIPT" && INSTALL_SCRIPT='${INSTALL}'

test -z "$INSTALL_DATA" && INSTALL_DATA='${INSTALL} -m 644'

if test -n "$ac_tool_prefix"; then
  # Extract the first word of "${ac_tool_prefix}ranlib", so it can be a program name with args.
set dummy ${ac_tool_prefix}ranlib; ac_word=$2
echo "$as_me:$LINENO: checking for $ac_word" >&5
echo $ECHO_N "checking for $ac_word... $ECHO_C" >&6
if test "${ac_cv_prog_RANLIB+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  if test -n "$RANLIB"; then
  ac_cv_prog_RANLIB="$RANLIB" # Let the user override the test.
else
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
  IFS=$as_save_IFS
  test -z "$as_dir" && as_dir=.
  for ac_exec_ext in '' $ac_executable_extensions; do
  if $as_executable_p "$as_dir/$ac_word$ac_exec_ext"; then
    ac_cv_prog_RANLIB="${ac_tool_prefix}ranlib"
    echo "$as_me:$LINENO: found $as_dir/$ac_word$ac_exec_ext" >&5
    break 2
  fi
done
done

fi
fi
RANLIB=$ac_cv_prog_RANLIB
if test -n "$RANLIB"; then
  echo "$as_me:$LINENO: result: $RANLIB" >&5
echo "${ECHO_T}$RANLIB" >&6
else
  echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
fi

fi
if test -z "$ac_cv_prog_RANLIB"; then
  ac_ct_RANLIB=$RANLIB
  # Extract the first word of "ranlib", so it can be a program name with args.
set dummy ranlib; ac_word=$2
echo "$as_me:$LINENO: checking for $ac_word" >&5
echo $ECHO_N "checking for $ac_word... $ECHO_C" >&6
if test "${ac_cv_prog_ac_ct_RANLIB+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  if test -n "$ac_ct_RANLIB"; then
  ac_cv_prog_ac_ct_RANLIB="$ac_ct_RANLIB" # Let the user override the test.
else
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
  IFS=$as_save_IFS
  test -z "$as_dir" && as_dir=.
  for ac_exec_ext in '' $ac_executable_extensions; do
  if $as_executable_p "$as_dir/$ac_word$ac_exec_ext"; then
    ac_cv_prog_ac_ct_RANLIB="ranlib"
    echo "$as_me:$LINENO: found $as_dir/$ac_word$ac_exec_ext" >&5
    break 2
  fi
done
done

  test -z "$ac_cv_prog_ac_ct_RANLIB" && ac_cv_prog_ac_ct_RANLIB=":"
fi
fi
ac_ct_RANLIB=$ac_cv_prog_ac_ct_RANLIB
if test -n "$ac_ct_RANLIB"; then
  echo "$as_me:$LINENO: result: $ac_ct_RANLIB" >&5
echo "${ECHO_T}$ac_ct_RANLIB" >&6
else
  echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
fi

  RANLIB=$ac_ct_RANLIB
else
  RANLIB="$ac_cv_prog_RANLIB"
fi

ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu
if test -n "$ac_tool_prefix"; then
  # Extract the first word of "${ac_tool_prefix}gcc", so it can be a program name with args.
set dummy ${ac_tool_prefix}gcc; ac_word=$2
echo "$as_me:$LINENO: checking for $ac_word" >&5
echo $ECHO_N "checking for $ac_word... $ECHO_C" >&6
if test "${ac_cv_prog_CC+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  if test -n "$CC"; then
  ac_cv_prog_CC="$CC" # Let the user override the test.
else
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
  IFS=$as_save_IFS
  test -z "$as_dir" && as_dir=.
  for ac_exec_ext in '' $ac_executable_extensions; do
  if $as_executable_p "$as_dir/$ac_word$ac_exec_ext"; then
    ac_cv_prog_CC="${ac_tool_prefix}gcc"
    echo "$as_me:$LINENO: found $as_dir/$ac_word$ac_exec_ext" >&5
    break 2
  fi
done
done

fi
fi
CC=$ac_cv_prog_CC
if test -n "$CC"; then
  echo "$as_me:$LINENO: result: $CC" >&5
echo "${ECHO_T}$CC" >&6
else
  echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
fi

fi
if test -z "$ac_cv_prog_CC"; then
  ac_ct_CC=$CC
  # Extract the first word of "gcc", so it can be a program name with args.
set dummy gcc; ac_word=$2
echo "$as_me:$LINENO: checking for $ac_word" >&5
echo $ECHO_N "checking for $ac_word... $ECHO_C" >&6
if test "${ac_cv_prog_ac_ct_CC+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  if test -n "$ac_ct_CC"; then
  ac_cv_prog_ac_ct_CC="$ac_ct_CC" # Let the user override the test.
else
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
  IFS=$as_save_IFS
  test -z "$as_dir" && as_dir=.
  for ac_exec_ext in '' $ac_executable_extensions; do
  if $as_executable_p "$as_dir/$ac_word$ac_exec_ext"; then
    ac_cv_prog_ac_ct_CC="gcc"
    echo "$as_me:$LINENO: found $as_dir/$ac_word$ac_exec_ext" >&5
    break 2
  fi
done
done

fi
fi
ac_ct_CC=$ac_cv_prog_ac_ct_CC
if test -n "$ac_ct_CC"; then
  echo "$as_me:$LINENO: result: $ac_ct_CC" >&5
echo "${ECHO_T}$ac_ct_CC" >&6
else
  echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
fi

  CC=$ac_ct_CC
else
  CC="$ac_cv_prog_CC"
fi

if test -z "$CC"; then
  if test -n "$ac_tool_prefix"; then
  # Extract the first word of "${ac_tool_prefix}cc", so it can be a program name with args.
set dummy ${ac_tool_prefix}cc; ac_word=$2
echo "$as_me:$LINENO: checking for $ac_word" >&5
echo $ECHO_N "checking for $ac_word... $ECHO_C" >&6
if test "${ac_cv_prog_CC+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  if test -n "$CC"; then
  ac_cv_prog_CC="$CC" # Let the user override the test.
else
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
  IFS=$as_save_IFS
  test -z "$as_dir" && as_dir=.
  for ac_exec_ext in '' $ac_executable_extensions; do
  if $as_executable_p "$as_dir/$ac_word$ac_exec_ext"; then
    ac_cv_prog_CC="${ac_tool_prefix}cc"
    echo "$as_me:$LINENO: found $as_dir/$ac_word$ac_exec_ext" >&5
    break 2
  fi
done
done

fi
fi
CC=$ac_cv_prog_CC
if test -n "$CC"; then
  echo "$as_me:$LINENO: result: $CC" >&5
echo "${ECHO_T}$CC" >&6
else
  echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
fi

fi
if test -z "$ac_cv_prog_CC"; then
  ac_ct_CC=$CC
  # Extract the first word of "cc", so it can be a program name with args.
set dummy cc; ac_word=$2
echo "$as_me:$LINENO: checking for $ac_word" >&5
echo $ECHO_N "checking for $ac_word... $ECHO_C" >&6
if test "${ac_cv_prog_ac_ct_CC+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  if test -n "$ac_ct_CC"; then
  ac_cv_prog_ac_ct_CC="$ac_ct_CC" # Let the user override the test.
else
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
  IFS=$as_save_IFS
  test -z "$as_dir" && as_dir=.
  for ac_exec_ext in '' $ac_executable_extensions; do
  if $as_executable_p "$as_dir/$ac_word$ac_exec_ext"; then
    ac_cv_prog_ac_ct_CC="cc"
    echo "$as_me:$LINENO: found $as_dir/$ac_word$ac_exec_ext" >&5
    break 2
  fi
done
done

fi
fi
ac_ct_CC=$ac_cv_prog_ac_ct_CC
if test -n "$ac_ct_CC"; then
  echo "$as_me:$LINENO: result: $ac_ct_CC" >&5
echo "${ECHO_T}$ac_ct_CC" >&6
else
  echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
fi

  CC=$ac_ct_CC
else
  CC="$ac_cv_prog_CC"
fi

fi
if test -z "$CC"; then
  # Extract the first word of "cc", so it can be a program name with args.
set dummy cc; ac_word=$2
echo "$as_me:$LINENO: checking for $ac_word" >&5
echo $ECHO_N "checking for $ac_word... $ECHO_C" >&6
if test "${ac_cv_prog_CC+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  if test -n "$CC"; then
  ac_cv_prog_CC="$CC" # Let the user override the test.
else
  ac_prog_rejected=no
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
  IFS=$as_save_IFS
  test -z "$as_dir" && as_dir=.
  for ac_exec_ext in '' $ac_executable_extensions; do
  if $as_executable_p "$as_dir/$ac_word$ac_exec_ext"; then
    if test "$as_dir/$ac_word$ac_exec_ext" = "/usr/ucb/cc"; then
       ac_prog_rejected=yes
       continue
     fi
    ac_cv_prog_CC="cc"
    echo "$as_me:$LINENO: found $as_dir/$ac_word$ac_exec_ext" >&5
    break 2
  fi
done
done

if test $ac_prog_rejected = yes; then
  # We found a bogon in the path, so make sure we never use it.
  set dummy $ac_cv_prog_CC
  shift
  if test $# != 0; then
    # We chose a different compiler from the bogus one.
    # However, it has the same basename, so the bogon will be chosen
    # first if we set CC to just the basename; use the full file name.
    shift
    ac_cv_prog_CC="$as_dir/$ac_word${1+' '}$@"
  fi
fi
fi
fi
CC=$ac_cv_prog_CC
if test -n "$CC"; then
  echo "$as_me:$LINENO: result: $CC" >&5
echo "${ECHO_T}$CC" >&6
else
  echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
fi

fi
if test -z "$CC"; then
  if test -n "$ac_tool_prefix"; then
  for ac_prog in cl
  do
    # Extract the first word of "$ac_tool_prefix$ac_prog", so it can be a program name with args.
set dummy $ac_tool_prefix$ac_prog; ac_word=$2
echo "$as_me:$LINENO: checking for $ac_word" >&5
echo $ECHO_N "checking for $ac_word... $ECHO_C" >&6
if test "${ac_cv_prog_CC+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  if test -n "$CC"; then
  ac_cv_prog_CC="$CC" # Let the user override the test.
else
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
  IFS=$as_save_IFS
  test -z "$as_dir" && as_dir=.
  for ac_exec_ext in '' $ac_executable_extensions; do
  if $as_executable_p "$as_dir/$ac_word$ac_exec_ext"; then
    ac_cv_prog_CC="$ac_tool_prefix$ac_prog"
    echo "$as_me:$LINENO: found $as_dir/$ac_word$ac_exec_ext" >&5
    break 2
  fi
done
done

fi
fi
CC=$ac_cv_prog_CC
if test -n "$CC"; then
  echo "$as_me:$LINENO: result: $CC" >&5
echo "${ECHO_T}$CC" >&6
else
  echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
fi

    test -n "$CC" && break
  done
fi
if test -z "$CC"; then
  ac_ct_CC=$CC
  for ac_prog in cl
do
  # Extract the first word of "$ac_prog", so it can be a program name with args.
set dummy $ac_prog; ac_word=$2
echo "$as_me:$LINENO: checking for $ac_word" >&5
echo $ECHO_N "checking for $ac_word... $ECHO_C" >&6
if test "${ac_cv_prog_ac_ct_CC+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  if test -n "$ac_ct_CC"; then
  ac_cv_prog_ac_ct_CC="$ac_ct_CC" # Let the user override the test.
else
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
  IFS=$as_save_IFS
  test -z "$as_dir" && as_dir=.
  for ac_exec_ext in '' $ac_executable_extensions; do
  if $as_executable_p "$as_dir/$ac_word$ac_exec_ext"; then
    ac_cv_prog_ac_ct_CC="$ac_prog"
    echo "$as_me:$LINENO: found $as_dir/$ac_word$ac_exec_ext" >&5
    break 2
  fi
done
done

fi
fi
ac_ct_CC=$ac_cv_prog_ac_ct_CC
if test -n "$ac_ct_CC"; then
  echo "$as_me:$LINENO: result: $ac_ct_CC" >&5
echo "${ECHO_T}$ac_ct_CC" >&6
else
  echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
fi

  test -n "$ac_ct_CC" && break
done

  CC=$ac_ct_CC
fi

fi


test -z "$CC" && { { echo "$as_me:$LINENO: error: no acceptable C compiler found in \$PATH
See \`config.log' for more details." >&5
echo "$as_me: error: no acceptable C compiler found in \$PATH
See \`config.log' for more details." >&2;}
   { (exit 1); exit 1; }; }

# Provide some information about the compiler.
echo "$as_me:$LINENO:" \
     "checking for C compiler version" >&5
ac_compiler=`set X $ac_compile; echo $2`
{ (eval echo "$as_me:$LINENO: \"$ac_compiler --version &5\"") >&5
  (eval $ac_compiler --version &5) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }
{ (eval echo "$as_me:$LINENO: \"$ac_compiler -v &5\"") >&5
  (eval $ac_compiler -v &5) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }
{ (eval echo "$as_me:$LINENO: \"$ac_compiler -V &5\"") >&5
  (eval $ac_compiler -V &5) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }

cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */

int
main ()
{

  ;
  return 0;
}
_ACEOF
ac_clean_files_save=$ac_clean_files
ac_clean_files="$ac_clean_files a.out a.exe b.out"
# Try to create an executable without -o first, disregard a.out.
# It will help us diagnose broken compilers, and finding out an intuition
# of exeext.
echo "$as_me:$LINENO: checking for C compiler default output file name" >&5
echo $ECHO_N "checking for C compiler default output file name... $ECHO_C" >&6
ac_link_default=`echo "$ac_link" | sed 's/ -o *conftest[^ ]*//'`
if { (eval echo "$as_me:$LINENO: \"$ac_link_default\"") >&5
  (eval $ac_link_default) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; then
  # Find the output, starting from the most likely.  This scheme is
# not robust to junk in `.', hence go to wildcards (a.*) only as a last
# resort.

# Be careful to initialize this variable, since it used to be cached.
# Otherwise an old cache value of `no' led to `EXEEXT = no' in a Makefile.
ac_cv_exeext=
# b.out is created by i960 compilers.
for ac_file in a_out.exe a.exe conftest.exe a.out conftest a.* conftest.* b.out
do
  test -f "$ac_file" || continue
  case $ac_file in
    *.$ac_ext | *.xcoff | *.tds | *.d | *.pdb | *.xSYM | *.bb | *.bbg | *.o | *.obj )
	;;
    conftest.$ac_ext )
	# This is the source file.
	;;
    [ab].out )
	# We found the default executable, but exeext='' is most
	# certainly right.
	break;;
    *.* )
	ac_cv_exeext=`expr "$ac_file" : '[^.]*\(\..*\)'`
	# FIXME: I believe we export ac_cv_exeext for Libtool,
	# but it would be cool to find out if it's true.  Does anybody
	# maintain Libtool? --akim.
	export ac_cv_exeext
	break;;
    * )
	break;;
  esac
done
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

{ { echo "$as_me:$LINENO: error: C compiler cannot create executables
See \`config.log' for more details." >&5
echo "$as_me: error: C compiler cannot create executables
See \`config.log' for more details." >&2;}
   { (exit 77); exit 77; }; }
fi

ac_exeext=$ac_cv_exeext
echo "$as_me:$LINENO: result: $ac_file" >&5
echo "${ECHO_T}$ac_file" >&6

# Check the compiler produces executables we can run.  If not, either
# the compiler is broken, or we cross compile.
echo "$as_me:$LINENO: checking whether the C compiler works" >&5
echo $ECHO_N "checking whether the C compiler works... $ECHO_C" >&6
# FIXME: These cross compiler hacks should be removed for Autoconf 3.0
# If not cross compiling, check that we can run a simple program.
if test "$cross_compiling" != yes; then
  if { ac_try='./$ac_file'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
    cross_compiling=no
  else
    if test "$cross_compiling" = maybe; then
	cross_compiling=yes
    else
	{ { echo "$as_me:$LINENO: error: cannot run C compiled programs.
If you meant to cross compile, use \`--host'.
See \`config.log' for more details." >&5
echo "$as_me: error: cannot run C compiled programs.
If you meant to cross compile, use \`--host'.
See \`config.log' for more details." >&2;}
   { (exit 1); exit 1; }; }
    fi
  fi
fi
echo "$as_me:$LINENO: result: yes" >&5
echo "${ECHO_T}yes" >&6

rm -f a.out a.exe conftest$ac_cv_exeext b.out
ac_clean_files=$ac_clean_files_save
# Check the compiler produces executables we can run.  If not, either
# the compiler is broken, or we cross compile.
echo "$as_me:$LINENO: checking whether we are cross compiling" >&5
echo $ECHO_N "checking whether we are cross compiling... $ECHO_C" >&6
echo "$as_me:$LINENO: result: $cross_compiling" >&5
echo "${ECHO_T}$cross_compiling" >&6

echo "$as_me:$LINENO: checking for suffix of executables" >&5
echo $ECHO_N "checking for suffix of executables... $ECHO_C" >&6
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; then
  # If both `conftest.exe' and `conftest' are `present' (well, observable)
# catch `conftest.exe'.  For instance with Cygwin, `ls conftest' will
# work properly (i.e., refer to `conftest.exe'), while it won't with
# `rm'.
for ac_file in conftest.exe conftest conftest.*; do
  test -f "$ac_file" || continue
  case $ac_file in
    *.$ac_ext | *.xcoff | *.tds | *.d | *.pdb | *.xSYM | *.bb | *.bbg | *.o | *.obj ) ;;
    *.* ) ac_cv_exeext=`expr "$ac_file" : '[^.]*\(\..*\)'`
	  export ac_cv_exeext
	  break;;
    * ) break;;
  esac
done
else
  { { echo "$as_me:$LINENO: error: cannot compute suffix of executables: cannot compile and link
See \`config.log' for more details." >&5
echo "$as_me: error: cannot compute suffix of executables: cannot compile and link
See \`config.log' for more details." >&2;}
   { (exit 1); exit 1; }; }
fi

rm -f conftest$ac_cv_exeext
echo "$as_me:$LINENO: result: $ac_cv_exeext" >&5
echo "${ECHO_T}$ac_cv_exeext" >&6

rm -f conftest.$ac_ext
EXEEXT=$ac_cv_exeext
ac_exeext=$EXEEXT
echo "$as_me:$LINENO: checking for suffix of object files" >&5
echo $ECHO_N "checking for suffix of object files... $ECHO_C" >&6
if test "${ac_cv_objext+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */

int
main ()
{

  ;
  return 0;
}
_ACEOF
rm -f conftest.o conftest.obj
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; then
  for ac_file in `(ls conftest.o conftest.obj; ls conftest.*) 2>/dev/null`; do
  case $ac_file in
    *.$ac_ext | *.xcoff | *.tds | *.d | *.pdb | *.xSYM | *.bb | *.bbg ) ;;
    *) ac_cv_objext=`expr "$ac_file" : '.*\.\(.*\)'`
       break;;
  esac
done
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

{ { echo "$as_me:$LINENO: error: cannot compute suffix of object files: cannot compile
See \`config.log' for more details." >&5
echo "$as_me: error: cannot compute suffix of object files: cannot compile
See \`config.log' for more details." >&2;}
   { (exit 1); exit 1; }; }
fi

rm -f conftest.$ac_cv_objext conftest.$ac_ext
fi
echo "$as_me:$LINENO: result: $ac_cv_objext" >&5
echo "${ECHO_T}$ac_cv_objext" >&6
OBJEXT=$ac_cv_objext
ac_objext=$OBJEXT
echo "$as_me:$LINENO: checking whether we are using the GNU C compiler" >&5
echo $ECHO_N "checking whether we are using the GNU C compiler... $ECHO_C" >&6
if test "${ac_cv_c_compiler_gnu+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */

int
main ()
{
#ifndef __GNUC__
       choke me
#endif

  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_compiler_gnu=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_compiler_gnu=no
fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext
ac_cv_c_compiler_gnu=$ac_compiler_gnu

fi
echo "$as_me:$LINENO: result: $ac_cv_c_compiler_gnu" >&5
echo "${ECHO_T}$ac_cv_c_compiler_gnu" >&6
GCC=`test $ac_compiler_gnu = yes && echo yes`
ac_test_CFLAGS=${CFLAGS+set}
ac_save_CFLAGS=$CFLAGS
CFLAGS="-g"
echo "$as_me:$LINENO: checking whether $CC accepts -g" >&5
echo $ECHO_N "checking whether $CC accepts -g... $ECHO_C" >&6
if test "${ac_cv_prog_cc_g+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */

int
main ()
{

  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_prog_cc_g=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_prog_cc_g=no
fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext
fi
echo "$as_me:$LINENO: result: $ac_cv_prog_cc_g" >&5
echo "${ECHO_T}$ac_cv_prog_cc_g" >&6
if test "$ac_test_CFLAGS" = set; then
  CFLAGS=$ac_save_CFLAGS
elif test $ac_cv_prog_cc_g = yes; then
  if test "$GCC" = yes; then
    CFLAGS="-g -O2"
  else
    CFLAGS="-g"
  fi
else
  if test "$GCC" = yes; then
    CFLAGS="-O2"
  else
    CFLAGS=
  fi
fi
echo "$as_me:$LINENO: checking for $CC option to accept ANSI C" >&5
echo $ECHO_N "checking for $CC option to accept ANSI C... $ECHO_C" >&6
if test "${ac_cv_prog_cc_stdc+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  ac_cv_prog_cc_stdc=no
ac_save_CC=$CC
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include 
#include 
#include 
#include 
/* Most of the following tests are stolen from RCS 5.7's src/conf.sh.  */
struct buf { int x; };
FILE * (*rcsopen) (struct buf *, struct stat *, int);
static char *e (p, i)
     char **p;
     int i;
{
  return p[i];
}
static char *f (char * (*g) (char **, int), char **p, ...)
{
  char *s;
  va_list v;
  va_start (v,p);
  s = g (p, va_arg (v,int));
  va_end (v);
  return s;
}

/* OSF 4.0 Compaq cc is some sort of almost-ANSI by default.  It has
   function prototypes and stuff, but not '\xHH' hex character constants.
   These don't provoke an error unfortunately, instead are silently treated
   as 'x'.  The following induces an error, until -std1 is added to get
   proper ANSI mode.  Curiously '\x00'!='x' always comes out true, for an
   array size at least.  It's necessary to write '\x00'==0 to get something
   that's true only with -std1.  */
int osf4_cc_array ['\x00' == 0 ? 1 : -1];

int test (int i, double x);
struct s1 {int (*f) (int a);};
struct s2 {int (*f) (double a);};
int pairnames (int, char **, FILE *(*)(struct buf *, struct stat *, int), int, int);
int argc;
char **argv;
int
main ()
{
return f (e, argv, 0) != argv[0]  ||  f (e, argv, 1) != argv[1];
  ;
  return 0;
}
_ACEOF
# Don't try gcc -ansi; that turns off useful extensions and
# breaks some systems' header files.
# AIX			-qlanglvl=ansi
# Ultrix and OSF/1	-std1
# HP-UX 10.20 and later	-Ae
# HP-UX older versions	-Aa -D_HPUX_SOURCE
# SVR4			-Xc -D__EXTENSIONS__
for ac_arg in "" -qlanglvl=ansi -std1 -Ae "-Aa -D_HPUX_SOURCE" "-Xc -D__EXTENSIONS__"
do
  CC="$ac_save_CC $ac_arg"
  rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_prog_cc_stdc=$ac_arg
break
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

fi
rm -f conftest.err conftest.$ac_objext
done
rm -f conftest.$ac_ext conftest.$ac_objext
CC=$ac_save_CC

fi

case "x$ac_cv_prog_cc_stdc" in
  x|xno)
    echo "$as_me:$LINENO: result: none needed" >&5
echo "${ECHO_T}none needed" >&6 ;;
  *)
    echo "$as_me:$LINENO: result: $ac_cv_prog_cc_stdc" >&5
echo "${ECHO_T}$ac_cv_prog_cc_stdc" >&6
    CC="$CC $ac_cv_prog_cc_stdc" ;;
esac

# Some people use a C++ compiler to compile C.  Since we use `exit',
# in C++ we need to declare it.  In case someone uses the same compiler
# for both compiling C and C++ we need to have the C++ compiler decide
# the declaration of exit, since it's the most demanding environment.
cat >conftest.$ac_ext <<_ACEOF
#ifndef __cplusplus
  choke me
#endif
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  for ac_declaration in \
   '' \
   'extern "C" void std::exit (int) throw (); using std::exit;' \
   'extern "C" void std::exit (int); using std::exit;' \
   'extern "C" void exit (int) throw ();' \
   'extern "C" void exit (int);' \
   'void exit (int);'
do
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
$ac_declaration
#include 
int
main ()
{
exit (42);
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  :
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

continue
fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
$ac_declaration
int
main ()
{
exit (42);
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  break
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext
done
rm -f conftest*
if test -n "$ac_declaration"; then
  echo '#ifdef __cplusplus' >>confdefs.h
  echo $ac_declaration      >>confdefs.h
  echo '#endif'             >>confdefs.h
fi

else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext
ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu

for ac_prog in g++ c++ gcc CC cxx xlC_r
do
  # Extract the first word of "$ac_prog", so it can be a program name with args.
set dummy $ac_prog; ac_word=$2
echo "$as_me:$LINENO: checking for $ac_word" >&5
echo $ECHO_N "checking for $ac_word... $ECHO_C" >&6
if test "${ac_cv_prog_CXX+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  if test -n "$CXX"; then
  ac_cv_prog_CXX="$CXX" # Let the user override the test.
else
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
  IFS=$as_save_IFS
  test -z "$as_dir" && as_dir=.
  for ac_exec_ext in '' $ac_executable_extensions; do
  if $as_executable_p "$as_dir/$ac_word$ac_exec_ext"; then
    ac_cv_prog_CXX="$ac_prog"
    echo "$as_me:$LINENO: found $as_dir/$ac_word$ac_exec_ext" >&5
    break 2
  fi
done
done

fi
fi
CXX=$ac_cv_prog_CXX
if test -n "$CXX"; then
  echo "$as_me:$LINENO: result: $CXX" >&5
echo "${ECHO_T}$CXX" >&6
else
  echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
fi

  test -n "$CXX" && break
done
test -n "$CXX" || CXX="gcc"

ac_ext=cc
ac_cpp='$CXXCPP $CPPFLAGS'
ac_compile='$CXX -c $CXXFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CXX -o conftest$ac_exeext $CXXFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_cxx_compiler_gnu
if test -n "$ac_tool_prefix"; then
  for ac_prog in $CCC g++ c++ gpp aCC CC cxx cc++ cl FCC KCC RCC xlC_r xlC
  do
    # Extract the first word of "$ac_tool_prefix$ac_prog", so it can be a program name with args.
set dummy $ac_tool_prefix$ac_prog; ac_word=$2
echo "$as_me:$LINENO: checking for $ac_word" >&5
echo $ECHO_N "checking for $ac_word... $ECHO_C" >&6
if test "${ac_cv_prog_CXX+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  if test -n "$CXX"; then
  ac_cv_prog_CXX="$CXX" # Let the user override the test.
else
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
  IFS=$as_save_IFS
  test -z "$as_dir" && as_dir=.
  for ac_exec_ext in '' $ac_executable_extensions; do
  if $as_executable_p "$as_dir/$ac_word$ac_exec_ext"; then
    ac_cv_prog_CXX="$ac_tool_prefix$ac_prog"
    echo "$as_me:$LINENO: found $as_dir/$ac_word$ac_exec_ext" >&5
    break 2
  fi
done
done

fi
fi
CXX=$ac_cv_prog_CXX
if test -n "$CXX"; then
  echo "$as_me:$LINENO: result: $CXX" >&5
echo "${ECHO_T}$CXX" >&6
else
  echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
fi

    test -n "$CXX" && break
  done
fi
if test -z "$CXX"; then
  ac_ct_CXX=$CXX
  for ac_prog in $CCC g++ c++ gpp aCC CC cxx cc++ cl FCC KCC RCC xlC_r xlC
do
  # Extract the first word of "$ac_prog", so it can be a program name with args.
set dummy $ac_prog; ac_word=$2
echo "$as_me:$LINENO: checking for $ac_word" >&5
echo $ECHO_N "checking for $ac_word... $ECHO_C" >&6
if test "${ac_cv_prog_ac_ct_CXX+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  if test -n "$ac_ct_CXX"; then
  ac_cv_prog_ac_ct_CXX="$ac_ct_CXX" # Let the user override the test.
else
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
  IFS=$as_save_IFS
  test -z "$as_dir" && as_dir=.
  for ac_exec_ext in '' $ac_executable_extensions; do
  if $as_executable_p "$as_dir/$ac_word$ac_exec_ext"; then
    ac_cv_prog_ac_ct_CXX="$ac_prog"
    echo "$as_me:$LINENO: found $as_dir/$ac_word$ac_exec_ext" >&5
    break 2
  fi
done
done

fi
fi
ac_ct_CXX=$ac_cv_prog_ac_ct_CXX
if test -n "$ac_ct_CXX"; then
  echo "$as_me:$LINENO: result: $ac_ct_CXX" >&5
echo "${ECHO_T}$ac_ct_CXX" >&6
else
  echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
fi

  test -n "$ac_ct_CXX" && break
done
test -n "$ac_ct_CXX" || ac_ct_CXX="g++"

  CXX=$ac_ct_CXX
fi


# Provide some information about the compiler.
echo "$as_me:$LINENO:" \
     "checking for C++ compiler version" >&5
ac_compiler=`set X $ac_compile; echo $2`
{ (eval echo "$as_me:$LINENO: \"$ac_compiler --version &5\"") >&5
  (eval $ac_compiler --version &5) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }
{ (eval echo "$as_me:$LINENO: \"$ac_compiler -v &5\"") >&5
  (eval $ac_compiler -v &5) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }
{ (eval echo "$as_me:$LINENO: \"$ac_compiler -V &5\"") >&5
  (eval $ac_compiler -V &5) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }

echo "$as_me:$LINENO: checking whether we are using the GNU C++ compiler" >&5
echo $ECHO_N "checking whether we are using the GNU C++ compiler... $ECHO_C" >&6
if test "${ac_cv_cxx_compiler_gnu+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */

int
main ()
{
#ifndef __GNUC__
       choke me
#endif

  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_compiler_gnu=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_compiler_gnu=no
fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext
ac_cv_cxx_compiler_gnu=$ac_compiler_gnu

fi
echo "$as_me:$LINENO: result: $ac_cv_cxx_compiler_gnu" >&5
echo "${ECHO_T}$ac_cv_cxx_compiler_gnu" >&6
GXX=`test $ac_compiler_gnu = yes && echo yes`
ac_test_CXXFLAGS=${CXXFLAGS+set}
ac_save_CXXFLAGS=$CXXFLAGS
CXXFLAGS="-g"
echo "$as_me:$LINENO: checking whether $CXX accepts -g" >&5
echo $ECHO_N "checking whether $CXX accepts -g... $ECHO_C" >&6
if test "${ac_cv_prog_cxx_g+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */

int
main ()
{

  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_prog_cxx_g=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_prog_cxx_g=no
fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext
fi
echo "$as_me:$LINENO: result: $ac_cv_prog_cxx_g" >&5
echo "${ECHO_T}$ac_cv_prog_cxx_g" >&6
if test "$ac_test_CXXFLAGS" = set; then
  CXXFLAGS=$ac_save_CXXFLAGS
elif test $ac_cv_prog_cxx_g = yes; then
  if test "$GXX" = yes; then
    CXXFLAGS="-g -O2"
  else
    CXXFLAGS="-g"
  fi
else
  if test "$GXX" = yes; then
    CXXFLAGS="-O2"
  else
    CXXFLAGS=
  fi
fi
for ac_declaration in \
   '' \
   'extern "C" void std::exit (int) throw (); using std::exit;' \
   'extern "C" void std::exit (int); using std::exit;' \
   'extern "C" void exit (int) throw ();' \
   'extern "C" void exit (int);' \
   'void exit (int);'
do
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
$ac_declaration
#include 
int
main ()
{
exit (42);
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  :
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

continue
fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
$ac_declaration
int
main ()
{
exit (42);
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  break
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext
done
rm -f conftest*
if test -n "$ac_declaration"; then
  echo '#ifdef __cplusplus' >>confdefs.h
  echo $ac_declaration      >>confdefs.h
  echo '#endif'             >>confdefs.h
fi

ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu

if test ! "$F77" = no ; then
  ac_ext=f
ac_compile='$F77 -c $FFLAGS conftest.$ac_ext >&5'
ac_link='$F77 -o conftest$ac_exeext $FFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_f77_compiler_gnu
if test -n "$ac_tool_prefix"; then
  for ac_prog in g77 f77 xlf frt pgf77 fort77 fl32 af77 f90 xlf90 pgf90 epcf90 f95 fort xlf95 ifc efc pgf95 lf95 gfortran
  do
    # Extract the first word of "$ac_tool_prefix$ac_prog", so it can be a program name with args.
set dummy $ac_tool_prefix$ac_prog; ac_word=$2
echo "$as_me:$LINENO: checking for $ac_word" >&5
echo $ECHO_N "checking for $ac_word... $ECHO_C" >&6
if test "${ac_cv_prog_F77+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  if test -n "$F77"; then
  ac_cv_prog_F77="$F77" # Let the user override the test.
else
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
  IFS=$as_save_IFS
  test -z "$as_dir" && as_dir=.
  for ac_exec_ext in '' $ac_executable_extensions; do
  if $as_executable_p "$as_dir/$ac_word$ac_exec_ext"; then
    ac_cv_prog_F77="$ac_tool_prefix$ac_prog"
    echo "$as_me:$LINENO: found $as_dir/$ac_word$ac_exec_ext" >&5
    break 2
  fi
done
done

fi
fi
F77=$ac_cv_prog_F77
if test -n "$F77"; then
  echo "$as_me:$LINENO: result: $F77" >&5
echo "${ECHO_T}$F77" >&6
else
  echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
fi

    test -n "$F77" && break
  done
fi
if test -z "$F77"; then
  ac_ct_F77=$F77
  for ac_prog in g77 f77 xlf frt pgf77 fort77 fl32 af77 f90 xlf90 pgf90 epcf90 f95 fort xlf95 ifc efc pgf95 lf95 gfortran
do
  # Extract the first word of "$ac_prog", so it can be a program name with args.
set dummy $ac_prog; ac_word=$2
echo "$as_me:$LINENO: checking for $ac_word" >&5
echo $ECHO_N "checking for $ac_word... $ECHO_C" >&6
if test "${ac_cv_prog_ac_ct_F77+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  if test -n "$ac_ct_F77"; then
  ac_cv_prog_ac_ct_F77="$ac_ct_F77" # Let the user override the test.
else
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
  IFS=$as_save_IFS
  test -z "$as_dir" && as_dir=.
  for ac_exec_ext in '' $ac_executable_extensions; do
  if $as_executable_p "$as_dir/$ac_word$ac_exec_ext"; then
    ac_cv_prog_ac_ct_F77="$ac_prog"
    echo "$as_me:$LINENO: found $as_dir/$ac_word$ac_exec_ext" >&5
    break 2
  fi
done
done

fi
fi
ac_ct_F77=$ac_cv_prog_ac_ct_F77
if test -n "$ac_ct_F77"; then
  echo "$as_me:$LINENO: result: $ac_ct_F77" >&5
echo "${ECHO_T}$ac_ct_F77" >&6
else
  echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
fi

  test -n "$ac_ct_F77" && break
done

  F77=$ac_ct_F77
fi


# Provide some information about the compiler.
echo "$as_me:3958:" \
     "checking for Fortran 77 compiler version" >&5
ac_compiler=`set X $ac_compile; echo $2`
{ (eval echo "$as_me:$LINENO: \"$ac_compiler --version &5\"") >&5
  (eval $ac_compiler --version &5) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }
{ (eval echo "$as_me:$LINENO: \"$ac_compiler -v &5\"") >&5
  (eval $ac_compiler -v &5) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }
{ (eval echo "$as_me:$LINENO: \"$ac_compiler -V &5\"") >&5
  (eval $ac_compiler -V &5) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }
rm -f a.out

# If we don't use `.F' as extension, the preprocessor is not run on the
# input file.  (Note that this only needs to work for GNU compilers.)
ac_save_ext=$ac_ext
ac_ext=F
echo "$as_me:$LINENO: checking whether we are using the GNU Fortran 77 compiler" >&5
echo $ECHO_N "checking whether we are using the GNU Fortran 77 compiler... $ECHO_C" >&6
if test "${ac_cv_f77_compiler_gnu+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
      program main
#ifndef __GNUC__
       choke me
#endif

      end
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_f77_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_compiler_gnu=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_compiler_gnu=no
fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext
ac_cv_f77_compiler_gnu=$ac_compiler_gnu

fi
echo "$as_me:$LINENO: result: $ac_cv_f77_compiler_gnu" >&5
echo "${ECHO_T}$ac_cv_f77_compiler_gnu" >&6
ac_ext=$ac_save_ext
ac_test_FFLAGS=${FFLAGS+set}
ac_save_FFLAGS=$FFLAGS
FFLAGS=
echo "$as_me:$LINENO: checking whether $F77 accepts -g" >&5
echo $ECHO_N "checking whether $F77 accepts -g... $ECHO_C" >&6
if test "${ac_cv_prog_f77_g+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  FFLAGS=-g
cat >conftest.$ac_ext <<_ACEOF
      program main

      end
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_f77_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_prog_f77_g=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_prog_f77_g=no
fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext

fi
echo "$as_me:$LINENO: result: $ac_cv_prog_f77_g" >&5
echo "${ECHO_T}$ac_cv_prog_f77_g" >&6
if test "$ac_test_FFLAGS" = set; then
  FFLAGS=$ac_save_FFLAGS
elif test $ac_cv_prog_f77_g = yes; then
  if test "x$ac_cv_f77_compiler_gnu" = xyes; then
    FFLAGS="-g -O2"
  else
    FFLAGS="-g"
  fi
else
  if test "x$ac_cv_f77_compiler_gnu" = xyes; then
    FFLAGS="-O2"
  else
    FFLAGS=
  fi
fi

G77=`test $ac_compiler_gnu = yes && echo yes`
ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu

  if test "X$have_flibs" = Xno; then

ac_ext=f
ac_compile='$F77 -c $FFLAGS conftest.$ac_ext >&5'
ac_link='$F77 -o conftest$ac_exeext $FFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_f77_compiler_gnu
echo "$as_me:$LINENO: checking how to get verbose linking output from $F77" >&5
echo $ECHO_N "checking how to get verbose linking output from $F77... $ECHO_C" >&6
if test "${ac_cv_prog_f77_v+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
      program main

      end
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_f77_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_prog_f77_v=
# Try some options frequently used verbose output
for ac_verb in -v -verbose --verbose -V -\#\#\#; do
  cat >conftest.$ac_ext <<_ACEOF
      program main

      end
_ACEOF

# Compile and link our simple test program by passing a flag (argument
# 1 to this macro) to the Fortran compiler in order to get
# "verbose" output that we can then parse for the Fortran linker
# flags.
ac_save_FFLAGS=$FFLAGS
FFLAGS="$FFLAGS $ac_verb"
(eval echo $as_me:4155: \"$ac_link\") >&5
ac_f77_v_output=`eval $ac_link 5>&1 2>&1 | grep -v 'Driving:'`
echo "$ac_f77_v_output" >&5
FFLAGS=$ac_save_FFLAGS

rm -f conftest*

# On HP/UX there is a line like: "LPATH is: /foo:/bar:/baz" where
# /foo, /bar, and /baz are search directories for the Fortran linker.
# Here, we change these into -L/foo -L/bar -L/baz (and put it first):
ac_f77_v_output="`echo $ac_f77_v_output |
	grep 'LPATH is:' |
	sed 's,.*LPATH is\(: *[^ ]*\).*,\1,;s,: */, -L/,g'` $ac_f77_v_output"

case $ac_f77_v_output in
  # If we are using xlf then replace all the commas with spaces.
  *xlfentry*)
    ac_f77_v_output=`echo $ac_f77_v_output | sed 's/,/ /g'` ;;

  # With Intel ifc, ignore the quoted -mGLOB_options_string stuff (quoted
  # $LIBS confuse us, and the libraries appear later in the output anyway).
  *mGLOB_options_string*)
    ac_f77_v_output=`echo $ac_f77_v_output | sed 's/\"-mGLOB[^\"]*\"/ /g'` ;;

  # If we are using Cray Fortran then delete quotes.
  # Use "\"" instead of '"' for font-lock-mode.
  # FIXME: a more general fix for quoted arguments with spaces?
  *cft90*)
    ac_f77_v_output=`echo $ac_f77_v_output | sed "s/\"//g"` ;;
esac


  # look for -l* and *.a constructs in the output
  for ac_arg in $ac_f77_v_output; do
     case $ac_arg in
        [\\/]*.a | ?:[\\/]*.a | -[lLRu]*)
          ac_cv_prog_f77_v=$ac_verb
          break 2 ;;
     esac
  done
done
if test -z "$ac_cv_prog_f77_v"; then
   { echo "$as_me:$LINENO: WARNING: cannot determine how to obtain linking information from $F77" >&5
echo "$as_me: WARNING: cannot determine how to obtain linking information from $F77" >&2;}
fi
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

{ echo "$as_me:$LINENO: WARNING: compilation failed" >&5
echo "$as_me: WARNING: compilation failed" >&2;}
fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext

fi
echo "$as_me:$LINENO: result: $ac_cv_prog_f77_v" >&5
echo "${ECHO_T}$ac_cv_prog_f77_v" >&6
echo "$as_me:$LINENO: checking for Fortran libraries of $F77" >&5
echo $ECHO_N "checking for Fortran libraries of $F77... $ECHO_C" >&6
if test "${ac_cv_f77_libs+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  if test "x$FLIBS" != "x"; then
  ac_cv_f77_libs="$FLIBS" # Let the user override the test.
else

cat >conftest.$ac_ext <<_ACEOF
      program main

      end
_ACEOF

# Compile and link our simple test program by passing a flag (argument
# 1 to this macro) to the Fortran compiler in order to get
# "verbose" output that we can then parse for the Fortran linker
# flags.
ac_save_FFLAGS=$FFLAGS
FFLAGS="$FFLAGS $ac_cv_prog_f77_v"
(eval echo $as_me:4233: \"$ac_link\") >&5
ac_f77_v_output=`eval $ac_link 5>&1 2>&1 | grep -v 'Driving:'`
echo "$ac_f77_v_output" >&5
FFLAGS=$ac_save_FFLAGS

rm -f conftest*

# On HP/UX there is a line like: "LPATH is: /foo:/bar:/baz" where
# /foo, /bar, and /baz are search directories for the Fortran linker.
# Here, we change these into -L/foo -L/bar -L/baz (and put it first):
ac_f77_v_output="`echo $ac_f77_v_output |
	grep 'LPATH is:' |
	sed 's,.*LPATH is\(: *[^ ]*\).*,\1,;s,: */, -L/,g'` $ac_f77_v_output"

case $ac_f77_v_output in
  # If we are using xlf then replace all the commas with spaces.
  *xlfentry*)
    ac_f77_v_output=`echo $ac_f77_v_output | sed 's/,/ /g'` ;;

  # With Intel ifc, ignore the quoted -mGLOB_options_string stuff (quoted
  # $LIBS confuse us, and the libraries appear later in the output anyway).
  *mGLOB_options_string*)
    ac_f77_v_output=`echo $ac_f77_v_output | sed 's/\"-mGLOB[^\"]*\"/ /g'` ;;

  # If we are using Cray Fortran then delete quotes.
  # Use "\"" instead of '"' for font-lock-mode.
  # FIXME: a more general fix for quoted arguments with spaces?
  *cft90*)
    ac_f77_v_output=`echo $ac_f77_v_output | sed "s/\"//g"` ;;
esac



ac_cv_f77_libs=

# Save positional arguments (if any)
ac_save_positional="$@"

set X $ac_f77_v_output
while test $# != 1; do
  shift
  ac_arg=$1
  case $ac_arg in
        [\\/]*.a | ?:[\\/]*.a)
            ac_exists=false
  for ac_i in $ac_cv_f77_libs; do
    if test x"$ac_arg" = x"$ac_i"; then
      ac_exists=true
      break
    fi
  done

  if test x"$ac_exists" = xtrue; then
  :
else
  ac_cv_f77_libs="$ac_cv_f77_libs $ac_arg"
fi

          ;;
        -bI:*)
            ac_exists=false
  for ac_i in $ac_cv_f77_libs; do
    if test x"$ac_arg" = x"$ac_i"; then
      ac_exists=true
      break
    fi
  done

  if test x"$ac_exists" = xtrue; then
  :
else
  if test "$ac_compiler_gnu" = yes; then
  for ac_link_opt in $ac_arg; do
    ac_cv_f77_libs="$ac_cv_f77_libs -Xlinker $ac_link_opt"
  done
else
  ac_cv_f77_libs="$ac_cv_f77_libs $ac_arg"
fi
fi

          ;;
          # Ignore these flags.
        -lang* | -lcrt[01].o | -lcrtbegin.o | -lc | -lgcc | -libmil | -LANG:=*)
          ;;
        -lkernel32)
          test x"$CYGWIN" != xyes && ac_cv_f77_libs="$ac_cv_f77_libs $ac_arg"
          ;;
        -[LRuY])
          # These flags, when seen by themselves, take an argument.
          # We remove the space between option and argument and re-iterate
          # unless we find an empty arg or a new option (starting with -)
	  case $2 in
	     "" | -*);;
	     *)
		ac_arg="$ac_arg$2"
		shift; shift
		set X $ac_arg "$@"
		;;
	  esac
          ;;
        -YP,*)
          for ac_j in `echo $ac_arg | sed -e 's/-YP,/-L/;s/:/ -L/g'`; do
              ac_exists=false
  for ac_i in $ac_cv_f77_libs; do
    if test x"$ac_j" = x"$ac_i"; then
      ac_exists=true
      break
    fi
  done

  if test x"$ac_exists" = xtrue; then
  :
else
  ac_arg="$ac_arg $ac_j"
                               ac_cv_f77_libs="$ac_cv_f77_libs $ac_j"
fi

          done
          ;;
        -[lLR]*)
            ac_exists=false
  for ac_i in $ac_cv_f77_libs; do
    if test x"$ac_arg" = x"$ac_i"; then
      ac_exists=true
      break
    fi
  done

  if test x"$ac_exists" = xtrue; then
  :
else
  ac_cv_f77_libs="$ac_cv_f77_libs $ac_arg"
fi

          ;;
          # Ignore everything else.
  esac
done
# restore positional arguments
set X $ac_save_positional; shift

# We only consider "LD_RUN_PATH" on Solaris systems.  If this is seen,
# then we insist that the "run path" must be an absolute path (i.e. it
# must begin with a "/").
case `(uname -sr) 2>/dev/null` in
   "SunOS 5"*)
      ac_ld_run_path=`echo $ac_f77_v_output |
                        sed -n 's,^.*LD_RUN_PATH *= *\(/[^ ]*\).*$,-R\1,p'`
      test "x$ac_ld_run_path" != x &&
        if test "$ac_compiler_gnu" = yes; then
  for ac_link_opt in $ac_ld_run_path; do
    ac_cv_f77_libs="$ac_cv_f77_libs -Xlinker $ac_link_opt"
  done
else
  ac_cv_f77_libs="$ac_cv_f77_libs $ac_ld_run_path"
fi
      ;;
esac
fi # test "x$[]_AC_LANG_PREFIX[]LIBS" = "x"

fi
echo "$as_me:$LINENO: result: $ac_cv_f77_libs" >&5
echo "${ECHO_T}$ac_cv_f77_libs" >&6
FLIBS="$ac_cv_f77_libs"


ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu

  fi
fi
FLIBS="$XTRA_FLIBS $FLIBS"
ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu
echo "$as_me:$LINENO: checking how to run the C preprocessor" >&5
echo $ECHO_N "checking how to run the C preprocessor... $ECHO_C" >&6
# On Suns, sometimes $CPP names a directory.
if test -n "$CPP" && test -d "$CPP"; then
  CPP=
fi
if test -z "$CPP"; then
  if test "${ac_cv_prog_CPP+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
      # Double quotes because CPP needs to be expanded
    for CPP in "$CC -E" "$CC -E -traditional-cpp" "/lib/cpp"
    do
      ac_preproc_ok=false
for ac_c_preproc_warn_flag in '' yes
do
  # Use a header file that comes with gcc, so configuring glibc
  # with a fresh cross-compiler works.
  # Prefer  to  if __STDC__ is defined, since
  #  exists even on freestanding compilers.
  # On the NeXT, cc -E runs the code through the compiler's parser,
  # not just through cpp. "Syntax error" is here to catch this case.
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#ifdef __STDC__
# include 
#else
# include 
#endif
		     Syntax error
_ACEOF
if { (eval echo "$as_me:$LINENO: \"$ac_cpp conftest.$ac_ext\"") >&5
  (eval $ac_cpp conftest.$ac_ext) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } >/dev/null; then
  if test -s conftest.err; then
    ac_cpp_err=$ac_c_preproc_warn_flag
    ac_cpp_err=$ac_cpp_err$ac_c_werror_flag
  else
    ac_cpp_err=
  fi
else
  ac_cpp_err=yes
fi
if test -z "$ac_cpp_err"; then
  :
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

  # Broken: fails on valid input.
continue
fi
rm -f conftest.err conftest.$ac_ext

  # OK, works on sane cases.  Now check whether non-existent headers
  # can be detected and how.
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include 
_ACEOF
if { (eval echo "$as_me:$LINENO: \"$ac_cpp conftest.$ac_ext\"") >&5
  (eval $ac_cpp conftest.$ac_ext) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } >/dev/null; then
  if test -s conftest.err; then
    ac_cpp_err=$ac_c_preproc_warn_flag
    ac_cpp_err=$ac_cpp_err$ac_c_werror_flag
  else
    ac_cpp_err=
  fi
else
  ac_cpp_err=yes
fi
if test -z "$ac_cpp_err"; then
  # Broken: success on invalid input.
continue
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

  # Passes both tests.
ac_preproc_ok=:
break
fi
rm -f conftest.err conftest.$ac_ext

done
# Because of `break', _AC_PREPROC_IFELSE's cleaning code was skipped.
rm -f conftest.err conftest.$ac_ext
if $ac_preproc_ok; then
  break
fi

    done
    ac_cv_prog_CPP=$CPP

fi
  CPP=$ac_cv_prog_CPP
else
  ac_cv_prog_CPP=$CPP
fi
echo "$as_me:$LINENO: result: $CPP" >&5
echo "${ECHO_T}$CPP" >&6
ac_preproc_ok=false
for ac_c_preproc_warn_flag in '' yes
do
  # Use a header file that comes with gcc, so configuring glibc
  # with a fresh cross-compiler works.
  # Prefer  to  if __STDC__ is defined, since
  #  exists even on freestanding compilers.
  # On the NeXT, cc -E runs the code through the compiler's parser,
  # not just through cpp. "Syntax error" is here to catch this case.
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#ifdef __STDC__
# include 
#else
# include 
#endif
		     Syntax error
_ACEOF
if { (eval echo "$as_me:$LINENO: \"$ac_cpp conftest.$ac_ext\"") >&5
  (eval $ac_cpp conftest.$ac_ext) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } >/dev/null; then
  if test -s conftest.err; then
    ac_cpp_err=$ac_c_preproc_warn_flag
    ac_cpp_err=$ac_cpp_err$ac_c_werror_flag
  else
    ac_cpp_err=
  fi
else
  ac_cpp_err=yes
fi
if test -z "$ac_cpp_err"; then
  :
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

  # Broken: fails on valid input.
continue
fi
rm -f conftest.err conftest.$ac_ext

  # OK, works on sane cases.  Now check whether non-existent headers
  # can be detected and how.
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include 
_ACEOF
if { (eval echo "$as_me:$LINENO: \"$ac_cpp conftest.$ac_ext\"") >&5
  (eval $ac_cpp conftest.$ac_ext) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } >/dev/null; then
  if test -s conftest.err; then
    ac_cpp_err=$ac_c_preproc_warn_flag
    ac_cpp_err=$ac_cpp_err$ac_c_werror_flag
  else
    ac_cpp_err=
  fi
else
  ac_cpp_err=yes
fi
if test -z "$ac_cpp_err"; then
  # Broken: success on invalid input.
continue
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

  # Passes both tests.
ac_preproc_ok=:
break
fi
rm -f conftest.err conftest.$ac_ext

done
# Because of `break', _AC_PREPROC_IFELSE's cleaning code was skipped.
rm -f conftest.err conftest.$ac_ext
if $ac_preproc_ok; then
  :
else
  { { echo "$as_me:$LINENO: error: C preprocessor \"$CPP\" fails sanity check
See \`config.log' for more details." >&5
echo "$as_me: error: C preprocessor \"$CPP\" fails sanity check
See \`config.log' for more details." >&2;}
   { (exit 1); exit 1; }; }
fi

ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu

ac_ext=cc
ac_cpp='$CXXCPP $CPPFLAGS'
ac_compile='$CXX -c $CXXFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CXX -o conftest$ac_exeext $CXXFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_cxx_compiler_gnu
echo "$as_me:$LINENO: checking how to run the C++ preprocessor" >&5
echo $ECHO_N "checking how to run the C++ preprocessor... $ECHO_C" >&6
if test -z "$CXXCPP"; then
  if test "${ac_cv_prog_CXXCPP+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
      # Double quotes because CXXCPP needs to be expanded
    for CXXCPP in "$CXX -E" "/lib/cpp"
    do
      ac_preproc_ok=false
for ac_cxx_preproc_warn_flag in '' yes
do
  # Use a header file that comes with gcc, so configuring glibc
  # with a fresh cross-compiler works.
  # Prefer  to  if __STDC__ is defined, since
  #  exists even on freestanding compilers.
  # On the NeXT, cc -E runs the code through the compiler's parser,
  # not just through cpp. "Syntax error" is here to catch this case.
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#ifdef __STDC__
# include 
#else
# include 
#endif
		     Syntax error
_ACEOF
if { (eval echo "$as_me:$LINENO: \"$ac_cpp conftest.$ac_ext\"") >&5
  (eval $ac_cpp conftest.$ac_ext) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } >/dev/null; then
  if test -s conftest.err; then
    ac_cpp_err=$ac_cxx_preproc_warn_flag
    ac_cpp_err=$ac_cpp_err$ac_cxx_werror_flag
  else
    ac_cpp_err=
  fi
else
  ac_cpp_err=yes
fi
if test -z "$ac_cpp_err"; then
  :
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

  # Broken: fails on valid input.
continue
fi
rm -f conftest.err conftest.$ac_ext

  # OK, works on sane cases.  Now check whether non-existent headers
  # can be detected and how.
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include 
_ACEOF
if { (eval echo "$as_me:$LINENO: \"$ac_cpp conftest.$ac_ext\"") >&5
  (eval $ac_cpp conftest.$ac_ext) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } >/dev/null; then
  if test -s conftest.err; then
    ac_cpp_err=$ac_cxx_preproc_warn_flag
    ac_cpp_err=$ac_cpp_err$ac_cxx_werror_flag
  else
    ac_cpp_err=
  fi
else
  ac_cpp_err=yes
fi
if test -z "$ac_cpp_err"; then
  # Broken: success on invalid input.
continue
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

  # Passes both tests.
ac_preproc_ok=:
break
fi
rm -f conftest.err conftest.$ac_ext

done
# Because of `break', _AC_PREPROC_IFELSE's cleaning code was skipped.
rm -f conftest.err conftest.$ac_ext
if $ac_preproc_ok; then
  break
fi

    done
    ac_cv_prog_CXXCPP=$CXXCPP

fi
  CXXCPP=$ac_cv_prog_CXXCPP
else
  ac_cv_prog_CXXCPP=$CXXCPP
fi
echo "$as_me:$LINENO: result: $CXXCPP" >&5
echo "${ECHO_T}$CXXCPP" >&6
ac_preproc_ok=false
for ac_cxx_preproc_warn_flag in '' yes
do
  # Use a header file that comes with gcc, so configuring glibc
  # with a fresh cross-compiler works.
  # Prefer  to  if __STDC__ is defined, since
  #  exists even on freestanding compilers.
  # On the NeXT, cc -E runs the code through the compiler's parser,
  # not just through cpp. "Syntax error" is here to catch this case.
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#ifdef __STDC__
# include 
#else
# include 
#endif
		     Syntax error
_ACEOF
if { (eval echo "$as_me:$LINENO: \"$ac_cpp conftest.$ac_ext\"") >&5
  (eval $ac_cpp conftest.$ac_ext) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } >/dev/null; then
  if test -s conftest.err; then
    ac_cpp_err=$ac_cxx_preproc_warn_flag
    ac_cpp_err=$ac_cpp_err$ac_cxx_werror_flag
  else
    ac_cpp_err=
  fi
else
  ac_cpp_err=yes
fi
if test -z "$ac_cpp_err"; then
  :
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

  # Broken: fails on valid input.
continue
fi
rm -f conftest.err conftest.$ac_ext

  # OK, works on sane cases.  Now check whether non-existent headers
  # can be detected and how.
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include 
_ACEOF
if { (eval echo "$as_me:$LINENO: \"$ac_cpp conftest.$ac_ext\"") >&5
  (eval $ac_cpp conftest.$ac_ext) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } >/dev/null; then
  if test -s conftest.err; then
    ac_cpp_err=$ac_cxx_preproc_warn_flag
    ac_cpp_err=$ac_cpp_err$ac_cxx_werror_flag
  else
    ac_cpp_err=
  fi
else
  ac_cpp_err=yes
fi
if test -z "$ac_cpp_err"; then
  # Broken: success on invalid input.
continue
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

  # Passes both tests.
ac_preproc_ok=:
break
fi
rm -f conftest.err conftest.$ac_ext

done
# Because of `break', _AC_PREPROC_IFELSE's cleaning code was skipped.
rm -f conftest.err conftest.$ac_ext
if $ac_preproc_ok; then
  :
else
  { { echo "$as_me:$LINENO: error: C++ preprocessor \"$CXXCPP\" fails sanity check
See \`config.log' for more details." >&5
echo "$as_me: error: C++ preprocessor \"$CXXCPP\" fails sanity check
See \`config.log' for more details." >&2;}
   { (exit 1); exit 1; }; }
fi

ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu

# Extract the first word of "ar", so it can be a program name with args.
set dummy ar; ac_word=$2
echo "$as_me:$LINENO: checking for $ac_word" >&5
echo $ECHO_N "checking for $ac_word... $ECHO_C" >&6
if test "${ac_cv_prog_AR+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  if test -n "$AR"; then
  ac_cv_prog_AR="$AR" # Let the user override the test.
else
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
  IFS=$as_save_IFS
  test -z "$as_dir" && as_dir=.
  for ac_exec_ext in '' $ac_executable_extensions; do
  if $as_executable_p "$as_dir/$ac_word$ac_exec_ext"; then
    ac_cv_prog_AR="ar"
    echo "$as_me:$LINENO: found $as_dir/$ac_word$ac_exec_ext" >&5
    break 2
  fi
done
done

fi
fi
AR=$ac_cv_prog_AR
if test -n "$AR"; then
  echo "$as_me:$LINENO: result: $AR" >&5
echo "${ECHO_T}$AR" >&6
else
  echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
fi

# Extract the first word of "perl", so it can be a program name with args.
set dummy perl; ac_word=$2
echo "$as_me:$LINENO: checking for $ac_word" >&5
echo $ECHO_N "checking for $ac_word... $ECHO_C" >&6
if test "${ac_cv_prog_PERL+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  if test -n "$PERL"; then
  ac_cv_prog_PERL="$PERL" # Let the user override the test.
else
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
  IFS=$as_save_IFS
  test -z "$as_dir" && as_dir=.
  for ac_exec_ext in '' $ac_executable_extensions; do
  if $as_executable_p "$as_dir/$ac_word$ac_exec_ext"; then
    ac_cv_prog_PERL="perl"
    echo "$as_me:$LINENO: found $as_dir/$ac_word$ac_exec_ext" >&5
    break 2
  fi
done
done

fi
fi
PERL=$ac_cv_prog_PERL
if test -n "$PERL"; then
  echo "$as_me:$LINENO: result: $PERL" >&5
echo "${ECHO_T}$PERL" >&6
else
  echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
fi

# Extract the first word of "wish", so it can be a program name with args.
set dummy wish; ac_word=$2
echo "$as_me:$LINENO: checking for $ac_word" >&5
echo $ECHO_N "checking for $ac_word... $ECHO_C" >&6
if test "${ac_cv_prog_WISH+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  if test -n "$WISH"; then
  ac_cv_prog_WISH="$WISH" # Let the user override the test.
else
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
  IFS=$as_save_IFS
  test -z "$as_dir" && as_dir=.
  for ac_exec_ext in '' $ac_executable_extensions; do
  if $as_executable_p "$as_dir/$ac_word$ac_exec_ext"; then
    ac_cv_prog_WISH="/usr/bin/wish"
    echo "$as_me:$LINENO: found $as_dir/$ac_word$ac_exec_ext" >&5
    break 2
  fi
done
done

fi
fi
WISH=$ac_cv_prog_WISH
if test -n "$WISH"; then
  echo "$as_me:$LINENO: result: $WISH" >&5
echo "${ECHO_T}$WISH" >&6
else
  echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
fi




if [ X$PERL = X ]; then
  echo "Could not find the program perl.  It can be obtained at"
  echo "ftp://prep.ai.mit.edu/pub/gnu"
  exit 1
fi



DOT_PATH=""
if test X$DOT = Xno; then
  HAVE_DOT=NO
elif test X$DOT = Xyes; then
  # Extract the first word of "dot", so it can be a program name with args.
set dummy dot; ac_word=$2
echo "$as_me:$LINENO: checking for $ac_word" >&5
echo $ECHO_N "checking for $ac_word... $ECHO_C" >&6
if test "${ac_cv_prog_HAVE_DOT+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  if test -n "$HAVE_DOT"; then
  ac_cv_prog_HAVE_DOT="$HAVE_DOT" # Let the user override the test.
else
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
  IFS=$as_save_IFS
  test -z "$as_dir" && as_dir=.
  for ac_exec_ext in '' $ac_executable_extensions; do
  if $as_executable_p "$as_dir/$ac_word$ac_exec_ext"; then
    ac_cv_prog_HAVE_DOT="YES"
    echo "$as_me:$LINENO: found $as_dir/$ac_word$ac_exec_ext" >&5
    break 2
  fi
done
done

  test -z "$ac_cv_prog_HAVE_DOT" && ac_cv_prog_HAVE_DOT="NO"
fi
fi
HAVE_DOT=$ac_cv_prog_HAVE_DOT
if test -n "$HAVE_DOT"; then
  echo "$as_me:$LINENO: result: $HAVE_DOT" >&5
echo "${ECHO_T}$HAVE_DOT" >&6
else
  echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
fi

else
  HAVE_DOT=YES
  DOT_PATH=$DOT
fi




# obsolete starting at autoconf 2.12
#if test X$cross_compiling != Xyes; then
#AC_C_CROSS
#fi

#if test X$cross_compiling = Xyes -a X$target = X$host; then
#  AC_MSG_ERROR([Cross compiling, but target is host (use --host).])
#fi


# options needed only for optimization
COPTIONS_OPT=-O
# options needed only for debugging
COPTIONS_DBG=-g
# options that are always needed
COPTIONS_MISC=

# options needed only for optimization
CXXOPTIONS_OPT=-O
# options needed only for debugging
CXXOPTIONS_DBG=-g
# options that are always needed
CXXOPTIONS_MISC=

OBJSUF=o
LIBSUF=a


# The GNU compilers work with:
CCDEPENDSUF=none
CXXDEPENDSUF=none
CCDEPENDFLAGS=-M
CXXDEPENDFLAGS=-M

/bin/rm -f depcheck.u depcheck.c depcheck.o

# Check for an IBM visual age C compiler
echo "#include " > depcheck.c
$CC $CPPFLAGS $CFLAGS -M depcheck.c > /dev/null 2>&1
if test -f depcheck.u; then
  CCDEPENDSUF=u
fi
/bin/rm -f depcheck.u depcheck.c depcheck.o

# Check for an IBM visual age C++ compiler
echo "#include " > depcheck.cc
$CXX $CPPFLAGS $CXXFLAGS -M -E depcheck.cc > /dev/null 2>&1
if test -f depcheck.u; then
  CXXDEPENDSUF=u
  CXXDEPENDFLAGS="-M -E"
fi
/bin/rm -f depcheck.u depcheck.c depcheck.o


echo "$as_me:$LINENO: checking for miscellaneous flags" >&5
echo $ECHO_N "checking for miscellaneous flags... $ECHO_C" >&6
case $target in
  *-cray-unicos*)
    if test ! X$GXX = Xyes; then
      CXXOPTIONS_MISC="$CXXOPTIONS_MISC -h new_for_init"
    fi
    echo "$as_me:$LINENO: result: cray" >&5
echo "${ECHO_T}cray" >&6
  ;;
  *)
    echo "$as_me:$LINENO: result: none" >&5
echo "${ECHO_T}none" >&6
  ;;
esac


echo "$as_me:$LINENO: checking for special optimization options" >&5
echo $ECHO_N "checking for special optimization options... $ECHO_C" >&6
case $target in
  rs6000-ibm-aix3.2.* | rs6000-ibm-aix4.* | powerpc-ibm-aix4.* | powerpc-ibm-aix5.*)
    if test X$GCC != Xyes; then
      COPTIONS_OPT="-O -qnolm"
    fi
    if test X$GXX != Xyes; then
      CXXOPTIONS_OPT="-O -qnolm -qrtti"
    fi
    echo "$as_me:$LINENO: result: \"rs6000 or powerpc\"" >&5
echo "${ECHO_T}\"rs6000 or powerpc\"" >&6
  ;;
  alphaev6-*)
    if test X$GCC = Xyes; then
      COPTIONS_OPT="-O3 -mcpu=ev6"
    else
      COPTIONS_OPT="-O5 -arch ev6"
    fi
    if test X$GXX = Xyes; then
      CXXOPTIONS_OPT="-O3 -mcpu=ev6"
    else
      CXXOPTIONS_OPT="-O5 -arch ev6"
    fi
    echo "$as_me:$LINENO: result: \"alphaev6\"" >&5
echo "${ECHO_T}\"alphaev6\"" >&6
  ;;
  alphaev56-*)
    if test X$GCC = Xyes; then
      COPTIONS_OPT="-O3 -mcpu=ev56"
    else
      COPTIONS_OPT="-O5 -arch ev56"
    fi
    if test X$GXX = Xyes; then
      CXXOPTIONS_OPT="-O3 -mcpu=ev56"
    else
      CXXOPTIONS_OPT="-O5 -arch ev56"
    fi
    echo "$as_me:$LINENO: result: \"alphaev56\"" >&5
echo "${ECHO_T}\"alphaev56\"" >&6
  ;;
  mips*-sgi-irix5*)
    if test X$GCC != Xyes; then
      COPTIONS_OPT="-O -Olimit 2000"
    fi
    echo "$as_me:$LINENO: result: \"mips*-sgi-irix5\"" >&5
echo "${ECHO_T}\"mips*-sgi-irix5\"" >&6
  ;;
  mips*-sgi-irix6.[01]*)
    if test X$GCC != Xyes; then
      COPTIONS_OPT="-O2 -TENV:use_fp \
        -OPT:const_copy_limit=20000:fold_arith_limit=20000:global_limit=20000"
    fi
    if test X$GXX != Xyes; then
      CXXOPTIONS_OPT="-O2 -TENV:use_fp \
        -OPT:const_copy_limit=20000:fold_arith_limit=20000:global_limit=20000"
    fi
    echo "$as_me:$LINENO: result: \"mips*-sgi-irix6.0 or mips*-sgi-irix6.1\"" >&5
echo "${ECHO_T}\"mips*-sgi-irix6.0 or mips*-sgi-irix6.1\"" >&6
  ;;
  mips*-sgi-irix*)
    if test X$GCC != Xyes; then
      COPTIONS_OPT="-O2 -OPT:Olimit=0"
    fi
    if test X$GXX != Xyes; then
      CXXOPTIONS_OPT="-O2 -OPT:Olimit=0"
    fi
    echo "$as_me:$LINENO: result: \"mips*-sgi-irix\"" >&5
echo "${ECHO_T}\"mips*-sgi-irix\"" >&6
  ;;
  i[56]86-*)
    if test X$GCC = Xyes; then
      COPTIONS_OPT="-O2"
    fi
    if test X$GXX = Xyes; then
      CXXOPTIONS_OPT="-O2"
    fi
    echo "$as_me:$LINENO: result: \"i586 or i686\"" >&5
echo "${ECHO_T}\"i586 or i686\"" >&6
  ;;
  i860-intel-*)
    if test X$GCC != Xyes; then
      COPTIONS_OPT="-O3 -Knoieee"
    fi
    echo "$as_me:$LINENO: result: \"i860\"" >&5
echo "${ECHO_T}\"i860\"" >&6
  ;;
  *)
    echo "$as_me:$LINENO: result: \"none\"" >&5
echo "${ECHO_T}\"none\"" >&6
  ;;
esac


case $target_cpu in
     i786)
        opt_target_cpu=pentium4
     ;;
     *)
        opt_target_cpu=$target_cpu
     ;;
esac

if test X$GXX == Xyes; then
  echo "$as_me:$LINENO: checking for C++ cpu tuning flag" >&5
echo $ECHO_N "checking for C++ cpu tuning flag... $ECHO_C" >&6


  ac_ext=cc
ac_cpp='$CXXCPP $CPPFLAGS'
ac_compile='$CXX -c $CXXFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CXX -o conftest$ac_exeext $CXXFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_cxx_compiler_gnu

  CXXFLAGS_SAV=$CXXFLAGS
  CXXFLAGS="-mtune=$opt_target_cpu $CXXFLAGS_SAV"

cat >conftest.$ac_ext <<_ACEOF
int main(){}
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  cxx_tuneflag="-mtune"
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

cxx_tuneflag="-mcpu"
fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext
  CXXFLAGS=$CXXFLAGS_SAV
  ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu

  echo "$as_me:$LINENO: result: $cxx_tuneflag" >&5
echo "${ECHO_T}$cxx_tuneflag" >&6
fi

if test X$GCC == Xyes; then
  echo "$as_me:$LINENO: checking for C cpu tuning flag" >&5
echo $ECHO_N "checking for C cpu tuning flag... $ECHO_C" >&6
  CFLAGS_SAV=$CFLAGS
  CFLAGS="-mtune=$opt_target_cpu $CFLAGS_SAV"

cat >conftest.$ac_ext <<_ACEOF
int main(){}
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  cc_tuneflag="-mtune"
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

cc_tuneflag="-mcpu"
fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext
  CFLAGS=$CFLAGS_SAV
  echo "$as_me:$LINENO: result: $cc_tuneflag" >&5
echo "${ECHO_T}$cc_tuneflag" >&6
fi

echo "$as_me:$LINENO: checking for special architecture options" >&5
echo $ECHO_N "checking for special architecture options... $ECHO_C" >&6
case $target in
  *-solaris2*)
  if test X$GCC != Xyes; then
    CCDEPENDFLAGS="-xM"
  fi
  if test X$GXX != Xyes; then
    CXXDEPENDFLAGS="-xM"
  fi
  ;;
  rs6000-ibm-aix* | powerpc-ibm-aix*)
    if test X$GCC != Xyes; then
      LDFLAGS="$LDFLAGS -bmaxdata:0x70000000"
    fi
    echo "$as_me:$LINENO: result: rs6000 or powerpc" >&5
echo "${ECHO_T}rs6000 or powerpc" >&6
  ;;
  i686-intel-cougar*)
    COPTIONS_MISC="$COPTIONS_MISC -mcougar"
    CXXOPTIONS_MISC="$CXXOPTIONS_MISC -mcougar"
    EXTRADEFINES="-D_REENTRANT $EXTRADEFINES"
    if test X$cross_compiling = Xyes; then
      AR=tflop-ar
    fi
    echo "$as_me:$LINENO: result: teraflop cougar" >&5
echo "${ECHO_T}teraflop cougar" >&6
  ;;
  i[4567]86-* | pentium-* | pentium4-* | pentiumpro-* | k6-* | athlon-*)

    if test X$STRICT_ARCH = Xyes; then
      cxx_cpu_arch_option="-march=$opt_target_cpu"
      cc_cpu_arch_option="-march=$opt_target_cpu"
    else
      cxx_cpu_arch_option="$cxx_tuneflag=$opt_target_cpu"
      cc_cpu_arch_option="$cc_tuneflag=$opt_target_cpu"
    fi
    if test X$GCC = Xyes; then
      COPTIONS_OPT="$COPTIONS_OPT $cc_cpu_arch_option"
    fi
    if test X$GXX = Xyes; then
      CXXOPTIONS_OPT="$CXXOPTIONS_OPT $cxx_cpu_arch_option"
    fi
    echo "$as_me:$LINENO: result: IA-32: $cpu_arch_option" >&5
echo "${ECHO_T}IA-32: $cpu_arch_option" >&6
  ;;
  i860-intel-puma*)
    if test X$GCC = Xyes; then
      COPTIONS_MISC="$COPTIONS_MISC -mpuma"
    else
      COPTIONS_MISC="$COPTIONS_MISC -D__PUMAGON__"
      COPTIONS_MISC="$COPTIONS_MISC -L$PARAGON_XDEV/paragon/lib-coff/puma"
      COPTIONS_MISC="$COPTIONS_MISC -YS,$PARAGON_XDEV/paragon/lib-coff/puma"
      COPTIONS_MISC="$COPTIONS_MISC -lpuma -lm -lkmath"
      COPTIONS_MISC="$COPTIONS_MISC $PARAGON_XDEV/paragon/lib-coff/puma/libstubs.o"
    fi
    if test X$GXX = Xyes; then
      CXXOPTIONS_MISC="$CXXOPTIONS_MISC -mpuma"
    fi
    if test X$cross_compiling = Xyes; then
      AR=ar860
    fi
    echo "$as_me:$LINENO: result: paragon puma" >&5
echo "${ECHO_T}paragon puma" >&6
  ;;
  i860-intel-sunmos*)
    if test X$GCC = Xyes; then
      COPTIONS_MISC="$COPTIONS_MISC -msunmos"
    else
      COPTIONS_MISC="$COPTIONS_MISC -DSUNMOS -D__PUMAGON__"
      COPTIONS_MISC="$COPTIONS_MISC -L$PARAGON_XDEV/paragon/lib-coff/sunmos"
      COPTIONS_MISC="$COPTIONS_MISC -Wl,-d0x4000000,-k"
      COPTIONS_MISC="$COPTIONS_MISC -YS,$PARAGON_XDEV/paragon/lib-coff/sunmos"
      COPTIONS_MISC="$COPTIONS_MISC -lm -lsunmos -lm"
    fi
    if test X$GXX = Xyes; then
      CXXOPTIONS_MISC="$CXXOPTIONS_MISC -msunmos"
    fi
    if test X$cross_compiling = Xyes; then
      AR=ar860
    fi
    echo "$as_me:$LINENO: result: paragon sunmos" >&5
echo "${ECHO_T}paragon sunmos" >&6
  ;;
  i860-intel-osf*)
    if test X$GCC = Xyes; then
      COPTIONS_MISC="$COPTIONS_MISC -mnx"
    fi
    if test X$GXX = Xyes; then
      CXXOPTIONS_MISC="$CXXOPTIONS_MISC -mnx"
    fi
    if test X$cross_compiling = Xyes; then
      AR=ar860
    fi
    echo "$as_me:$LINENO: result: paragon osf" >&5
echo "${ECHO_T}paragon osf" >&6
  ;;
  *)
    echo "$as_me:$LINENO: result: \"none\"" >&5
echo "${ECHO_T}\"none\"" >&6
  ;;
esac


if test -n "$GIVEN_COPTIONS_OPT"; then
  COPTIONS_OPT=$GIVEN_COPTIONS_OPT
  { echo "$as_me:$LINENO: \"overriding C optimization flags with $COPTIONS_OPT\"" >&5
echo "$as_me: \"overriding C optimization flags with $COPTIONS_OPT\"" >&6;}
fi

if test -n "$GIVEN_CXXOPTIONS_OPT"; then
  CXXOPTIONS_OPT=$GIVEN_CXXOPTIONS_OPT
  { echo "$as_me:$LINENO: \"overriding C++ optimization flags with $CXXOPTIONS_OPT\"" >&5
echo "$as_me: \"overriding C++ optimization flags with $CXXOPTIONS_OPT\"" >&6;}
fi




ac_ext=cc
ac_cpp='$CXXCPP $CPPFLAGS'
ac_compile='$CXX -c $CXXFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CXX -o conftest$ac_exeext $CXXFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_cxx_compiler_gnu

echo "$as_me:$LINENO: checking \"for C++ typename keyword\"" >&5
echo $ECHO_N "checking \"for C++ typename keyword\"... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */

  class X { public: typedef int t; X(){} };
  template  void f(T i) {typename T::t x;}

int
main ()
{

  X g;
  f(g);

  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then

cat >>confdefs.h <<\_ACEOF
#define HAVE_TYPENAME 1
_ACEOF

echo "$as_me:$LINENO: result: \"yes\"" >&5
echo "${ECHO_T}\"yes\"" >&6

else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

echo "$as_me:$LINENO: result: \"no\"" >&5
echo "${ECHO_T}\"no\"" >&6

fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext;
ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu





ac_ext=cc
ac_cpp='$CXXCPP $CPPFLAGS'
ac_compile='$CXX -c $CXXFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CXX -o conftest$ac_exeext $CXXFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_cxx_compiler_gnu

cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */

int
main ()
{
double *restrict x=0;
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  cat >>confdefs.h <<\_ACEOF
#define CXX_RESTRICT 1
_ACEOF

else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu





ac_ext=cc
ac_cpp='$CXXCPP $CPPFLAGS'
ac_compile='$CXX -c $CXXFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CXX -o conftest$ac_exeext $CXXFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_cxx_compiler_gnu


echo "$as_me:$LINENO: checking for egrep" >&5
echo $ECHO_N "checking for egrep... $ECHO_C" >&6
if test "${ac_cv_prog_egrep+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  if echo a | (grep -E '(a|b)') >/dev/null 2>&1
    then ac_cv_prog_egrep='grep -E'
    else ac_cv_prog_egrep='egrep'
    fi
fi
echo "$as_me:$LINENO: result: $ac_cv_prog_egrep" >&5
echo "${ECHO_T}$ac_cv_prog_egrep" >&6
 EGREP=$ac_cv_prog_egrep


echo "$as_me:$LINENO: checking for ANSI C header files" >&5
echo $ECHO_N "checking for ANSI C header files... $ECHO_C" >&6
if test "${ac_cv_header_stdc+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include 
#include 
#include 
#include 

int
main ()
{

  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_header_stdc=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_header_stdc=no
fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext

if test $ac_cv_header_stdc = yes; then
  # SunOS 4.x string.h does not declare mem*, contrary to ANSI.
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include 

_ACEOF
if (eval "$ac_cpp conftest.$ac_ext") 2>&5 |
  $EGREP "memchr" >/dev/null 2>&1; then
  :
else
  ac_cv_header_stdc=no
fi
rm -f conftest*

fi

if test $ac_cv_header_stdc = yes; then
  # ISC 2.0.2 stdlib.h does not declare free, contrary to ANSI.
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include 

_ACEOF
if (eval "$ac_cpp conftest.$ac_ext") 2>&5 |
  $EGREP "free" >/dev/null 2>&1; then
  :
else
  ac_cv_header_stdc=no
fi
rm -f conftest*

fi

if test $ac_cv_header_stdc = yes; then
  # /bin/cc in Irix-4.0.5 gets non-ANSI ctype macros unless using -ansi.
  if test "$cross_compiling" = yes; then
  :
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include 
#if ((' ' & 0x0FF) == 0x020)
# define ISLOWER(c) ('a' <= (c) && (c) <= 'z')
# define TOUPPER(c) (ISLOWER(c) ? 'A' + ((c) - 'a') : (c))
#else
# define ISLOWER(c) \
		   (('a' <= (c) && (c) <= 'i') \
		     || ('j' <= (c) && (c) <= 'r') \
		     || ('s' <= (c) && (c) <= 'z'))
# define TOUPPER(c) (ISLOWER(c) ? ((c) | 0x40) : (c))
#endif

#define XOR(e, f) (((e) && !(f)) || (!(e) && (f)))
int
main ()
{
  int i;
  for (i = 0; i < 256; i++)
    if (XOR (islower (i), ISLOWER (i))
	|| toupper (i) != TOUPPER (i))
      exit(2);
  exit (0);
}
_ACEOF
rm -f conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } && { ac_try='./conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  :
else
  echo "$as_me: program exited with status $ac_status" >&5
echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

( exit $ac_status )
ac_cv_header_stdc=no
fi
rm -f core *.core gmon.out bb.out conftest$ac_exeext conftest.$ac_objext conftest.$ac_ext
fi
fi
fi
echo "$as_me:$LINENO: result: $ac_cv_header_stdc" >&5
echo "${ECHO_T}$ac_cv_header_stdc" >&6
if test $ac_cv_header_stdc = yes; then

cat >>confdefs.h <<\_ACEOF
#define STDC_HEADERS 1
_ACEOF

fi

# On IRIX 5.3, sys/types and inttypes.h are conflicting.









for ac_header in sys/types.h sys/stat.h stdlib.h string.h memory.h strings.h \
		  inttypes.h stdint.h unistd.h
do
as_ac_Header=`echo "ac_cv_header_$ac_header" | $as_tr_sh`
echo "$as_me:$LINENO: checking for $ac_header" >&5
echo $ECHO_N "checking for $ac_header... $ECHO_C" >&6
if eval "test \"\${$as_ac_Header+set}\" = set"; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
$ac_includes_default

#include <$ac_header>
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  eval "$as_ac_Header=yes"
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

eval "$as_ac_Header=no"
fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext
fi
echo "$as_me:$LINENO: result: `eval echo '${'$as_ac_Header'}'`" >&5
echo "${ECHO_T}`eval echo '${'$as_ac_Header'}'`" >&6
if test `eval echo '${'$as_ac_Header'}'` = yes; then
  cat >>confdefs.h <<_ACEOF
#define `echo "HAVE_$ac_header" | $as_tr_cpp` 1
_ACEOF

fi

done




for ac_header in iostream sstream
do
as_ac_Header=`echo "ac_cv_header_$ac_header" | $as_tr_sh`
if eval "test \"\${$as_ac_Header+set}\" = set"; then
  echo "$as_me:$LINENO: checking for $ac_header" >&5
echo $ECHO_N "checking for $ac_header... $ECHO_C" >&6
if eval "test \"\${$as_ac_Header+set}\" = set"; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
fi
echo "$as_me:$LINENO: result: `eval echo '${'$as_ac_Header'}'`" >&5
echo "${ECHO_T}`eval echo '${'$as_ac_Header'}'`" >&6
else
  # Is the header compilable?
echo "$as_me:$LINENO: checking $ac_header usability" >&5
echo $ECHO_N "checking $ac_header usability... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
$ac_includes_default
#include <$ac_header>
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_header_compiler=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_header_compiler=no
fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext
echo "$as_me:$LINENO: result: $ac_header_compiler" >&5
echo "${ECHO_T}$ac_header_compiler" >&6

# Is the header present?
echo "$as_me:$LINENO: checking $ac_header presence" >&5
echo $ECHO_N "checking $ac_header presence... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include <$ac_header>
_ACEOF
if { (eval echo "$as_me:$LINENO: \"$ac_cpp conftest.$ac_ext\"") >&5
  (eval $ac_cpp conftest.$ac_ext) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } >/dev/null; then
  if test -s conftest.err; then
    ac_cpp_err=$ac_cxx_preproc_warn_flag
    ac_cpp_err=$ac_cpp_err$ac_cxx_werror_flag
  else
    ac_cpp_err=
  fi
else
  ac_cpp_err=yes
fi
if test -z "$ac_cpp_err"; then
  ac_header_preproc=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

  ac_header_preproc=no
fi
rm -f conftest.err conftest.$ac_ext
echo "$as_me:$LINENO: result: $ac_header_preproc" >&5
echo "${ECHO_T}$ac_header_preproc" >&6

# So?  What about this header?
case $ac_header_compiler:$ac_header_preproc:$ac_cxx_preproc_warn_flag in
  yes:no: )
    { echo "$as_me:$LINENO: WARNING: $ac_header: accepted by the compiler, rejected by the preprocessor!" >&5
echo "$as_me: WARNING: $ac_header: accepted by the compiler, rejected by the preprocessor!" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: proceeding with the compiler's result" >&5
echo "$as_me: WARNING: $ac_header: proceeding with the compiler's result" >&2;}
    ac_header_preproc=yes
    ;;
  no:yes:* )
    { echo "$as_me:$LINENO: WARNING: $ac_header: present but cannot be compiled" >&5
echo "$as_me: WARNING: $ac_header: present but cannot be compiled" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header:     check for missing prerequisite headers?" >&5
echo "$as_me: WARNING: $ac_header:     check for missing prerequisite headers?" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: see the Autoconf documentation" >&5
echo "$as_me: WARNING: $ac_header: see the Autoconf documentation" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header:     section \"Present But Cannot Be Compiled\"" >&5
echo "$as_me: WARNING: $ac_header:     section \"Present But Cannot Be Compiled\"" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: proceeding with the preprocessor's result" >&5
echo "$as_me: WARNING: $ac_header: proceeding with the preprocessor's result" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: in the future, the compiler will take precedence" >&5
echo "$as_me: WARNING: $ac_header: in the future, the compiler will take precedence" >&2;}
    (
      cat <<\_ASBOX
## ------------------------------------------ ##
## Report this to the AC_PACKAGE_NAME lists.  ##
## ------------------------------------------ ##
_ASBOX
    ) |
      sed "s/^/$as_me: WARNING:     /" >&2
    ;;
esac
echo "$as_me:$LINENO: checking for $ac_header" >&5
echo $ECHO_N "checking for $ac_header... $ECHO_C" >&6
if eval "test \"\${$as_ac_Header+set}\" = set"; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  eval "$as_ac_Header=\$ac_header_preproc"
fi
echo "$as_me:$LINENO: result: `eval echo '${'$as_ac_Header'}'`" >&5
echo "${ECHO_T}`eval echo '${'$as_ac_Header'}'`" >&6

fi
if test `eval echo '${'$as_ac_Header'}'` = yes; then
  cat >>confdefs.h <<_ACEOF
#define `echo "HAVE_$ac_header" | $as_tr_cpp` 1
_ACEOF

fi

done

ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu


echo "$as_me:$LINENO: checking iostream name" >&5
echo $ECHO_N "checking iostream name... $ECHO_C" >&6
if test x$ac_cv_header_iostream = xyes; then
  iostream=iostream
else
  iostream=iostream.h
fi
echo "$as_me:$LINENO: result: $iostream" >&5
echo "${ECHO_T}$iostream" >&6




ac_ext=cc
ac_cpp='$CXXCPP $CPPFLAGS'
ac_compile='$CXX -c $CXXFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CXX -o conftest$ac_exeext $CXXFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_cxx_compiler_gnu

echo "$as_me:$LINENO: checking \"for namespace std\"" >&5
echo $ECHO_N "checking \"for namespace std\"... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */

#include <$iostream>
using namespace std;

int
main ()
{

  ostream &o = cout;
  o << endl;

  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then

cat >>confdefs.h <<\_ACEOF
#define USING_NAMESPACE_STD 1
_ACEOF

NAMESPACE_STD=std::
echo "$as_me:$LINENO: result: \"yes\"" >&5
echo "${ECHO_T}\"yes\"" >&6

else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

NAMESPACE_STD=
echo "$as_me:$LINENO: result: \"no\"" >&5
echo "${ECHO_T}\"no\"" >&6

fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext;
ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu



if test X$GXX = Xyes; then


ac_ext=cc
ac_cpp='$CXXCPP $CPPFLAGS'
ac_compile='$CXX -c $CXXFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CXX -o conftest$ac_exeext $CXXFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_cxx_compiler_gnu

echo "$as_me:$LINENO: checking \"for GNU libc++-v3 prerelease bug\"" >&5
echo $ECHO_N "checking \"for GNU libc++-v3 prerelease bug\"... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */

#include 
#include <$iostream>

int
main ()
{


  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then

echo "$as_me:$LINENO: result: \"no\"" >&5
echo "${ECHO_T}\"no\"" >&6

else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

EXTRADEFINES="$EXTRADEFINES -D_ISOC99_SOURCE=1"
echo "$as_me:$LINENO: result: \"yes\"" >&5
echo "${ECHO_T}\"yes\"" >&6

fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext;
ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu

fi


if test $DEBUG = yes; then
  CFLAGS="$COPTIONS_DBG $COPTIONS_MISC"
  CXXFLAGS="$CXXOPTIONS_DBG $CXXOPTIONS_MISC"
  LDFLAGS="$LDFLAGS -g"
elif test $DEBUG = opt; then
  CFLAGS="$COPTIONS_DBG $COPTIONS_OPT $COPTIONS_MISC"
  CXXFLAGS="$CXXOPTIONS_DBG $CXXOPTIONS_OPT $CXXOPTIONS_MISC"
  LDFLAGS="$LDFLAGS -g"
else
  CFLAGS="$COPTIONS_OPT $COPTIONS_MISC"
  CXXFLAGS="$CXXOPTIONS_OPT $CXXOPTIONS_MISC"
fi

























for ac_header in fp.h endian.h machine/endian.h sys/endian.h sys/machine.h
do
as_ac_Header=`echo "ac_cv_header_$ac_header" | $as_tr_sh`
if eval "test \"\${$as_ac_Header+set}\" = set"; then
  echo "$as_me:$LINENO: checking for $ac_header" >&5
echo $ECHO_N "checking for $ac_header... $ECHO_C" >&6
if eval "test \"\${$as_ac_Header+set}\" = set"; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
fi
echo "$as_me:$LINENO: result: `eval echo '${'$as_ac_Header'}'`" >&5
echo "${ECHO_T}`eval echo '${'$as_ac_Header'}'`" >&6
else
  # Is the header compilable?
echo "$as_me:$LINENO: checking $ac_header usability" >&5
echo $ECHO_N "checking $ac_header usability... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
$ac_includes_default
#include <$ac_header>
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_header_compiler=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_header_compiler=no
fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext
echo "$as_me:$LINENO: result: $ac_header_compiler" >&5
echo "${ECHO_T}$ac_header_compiler" >&6

# Is the header present?
echo "$as_me:$LINENO: checking $ac_header presence" >&5
echo $ECHO_N "checking $ac_header presence... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include <$ac_header>
_ACEOF
if { (eval echo "$as_me:$LINENO: \"$ac_cpp conftest.$ac_ext\"") >&5
  (eval $ac_cpp conftest.$ac_ext) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } >/dev/null; then
  if test -s conftest.err; then
    ac_cpp_err=$ac_c_preproc_warn_flag
    ac_cpp_err=$ac_cpp_err$ac_c_werror_flag
  else
    ac_cpp_err=
  fi
else
  ac_cpp_err=yes
fi
if test -z "$ac_cpp_err"; then
  ac_header_preproc=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

  ac_header_preproc=no
fi
rm -f conftest.err conftest.$ac_ext
echo "$as_me:$LINENO: result: $ac_header_preproc" >&5
echo "${ECHO_T}$ac_header_preproc" >&6

# So?  What about this header?
case $ac_header_compiler:$ac_header_preproc:$ac_c_preproc_warn_flag in
  yes:no: )
    { echo "$as_me:$LINENO: WARNING: $ac_header: accepted by the compiler, rejected by the preprocessor!" >&5
echo "$as_me: WARNING: $ac_header: accepted by the compiler, rejected by the preprocessor!" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: proceeding with the compiler's result" >&5
echo "$as_me: WARNING: $ac_header: proceeding with the compiler's result" >&2;}
    ac_header_preproc=yes
    ;;
  no:yes:* )
    { echo "$as_me:$LINENO: WARNING: $ac_header: present but cannot be compiled" >&5
echo "$as_me: WARNING: $ac_header: present but cannot be compiled" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header:     check for missing prerequisite headers?" >&5
echo "$as_me: WARNING: $ac_header:     check for missing prerequisite headers?" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: see the Autoconf documentation" >&5
echo "$as_me: WARNING: $ac_header: see the Autoconf documentation" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header:     section \"Present But Cannot Be Compiled\"" >&5
echo "$as_me: WARNING: $ac_header:     section \"Present But Cannot Be Compiled\"" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: proceeding with the preprocessor's result" >&5
echo "$as_me: WARNING: $ac_header: proceeding with the preprocessor's result" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: in the future, the compiler will take precedence" >&5
echo "$as_me: WARNING: $ac_header: in the future, the compiler will take precedence" >&2;}
    (
      cat <<\_ASBOX
## ------------------------------------------ ##
## Report this to the AC_PACKAGE_NAME lists.  ##
## ------------------------------------------ ##
_ASBOX
    ) |
      sed "s/^/$as_me: WARNING:     /" >&2
    ;;
esac
echo "$as_me:$LINENO: checking for $ac_header" >&5
echo $ECHO_N "checking for $ac_header... $ECHO_C" >&6
if eval "test \"\${$as_ac_Header+set}\" = set"; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  eval "$as_ac_Header=\$ac_header_preproc"
fi
echo "$as_me:$LINENO: result: `eval echo '${'$as_ac_Header'}'`" >&5
echo "${ECHO_T}`eval echo '${'$as_ac_Header'}'`" >&6

fi
if test `eval echo '${'$as_ac_Header'}'` = yes; then
  cat >>confdefs.h <<_ACEOF
#define `echo "HAVE_$ac_header" | $as_tr_cpp` 1
_ACEOF

fi

done

echo "$as_me:$LINENO: checking whether byte ordering is bigendian" >&5
echo $ECHO_N "checking whether byte ordering is bigendian... $ECHO_C" >&6
if test "${sc_cv_c_bigendian+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  sc_cv_c_bigendian=unknown
# See if sys/param.h defines the BYTE_ORDER macro.
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include "confdefs.h"
#ifdef HAVE_FP_H
#include 
#endif
#ifdef HAVE_ENDIAN_H
#include 
#endif
#ifdef HAVE_MACHINE_ENDIAN_H
#include 
#endif
#ifdef HAVE_SYS_ENDIAN_H
#include 
#endif
#ifdef HAVE_SYS_MACHINE_H
#include 
#endif
#include 
#include 
int
main ()
{

#if !BYTE_ORDER || !BIG_ENDIAN || !LITTLE_ENDIAN
 bogus endian macros
#endif
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  # It does; now see whether it defined to BIG_ENDIAN or not.
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include "confdefs.h"
#ifdef HAVE_FP_H
#include 
#endif
#ifdef HAVE_MP_H
#include 
#endif
#ifdef HAVE_ENDIAN_H
#include 
#endif
#ifdef HAVE_MACHINE_ENDIAN_H
#include 
#endif
#ifdef HAVE_SYS_ENDIAN_H
#include 
#endif
#ifdef HAVE_SYS_MACHINE_H
#include 
#endif
#include 
#include 
int
main ()
{

#if BYTE_ORDER != BIG_ENDIAN
 not big endian
#endif
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  sc_cv_c_bigendian=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

sc_cv_c_bigendian=no
fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext
if test $sc_cv_c_bigendian = unknown; then
if test "$cross_compiling" = yes; then
  { { echo "$as_me:$LINENO: error: Could not determine endianness and cross compiling" >&5
echo "$as_me: error: Could not determine endianness and cross compiling" >&2;}
   { (exit 1); exit 1; }; }

else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
main () {
  /* Are we little or big endian?  From Harbison&Steele.  */
  union
  {
    long l;
    char c[sizeof (long)];
  } u;
  u.l = 1;
  exit (u.c[sizeof (long) - 1] == 1);
}
_ACEOF
rm -f conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } && { ac_try='./conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  sc_cv_c_bigendian=no
else
  echo "$as_me: program exited with status $ac_status" >&5
echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

( exit $ac_status )
sc_cv_c_bigendian=yes
fi
rm -f core *.core gmon.out bb.out conftest$ac_exeext conftest.$ac_objext conftest.$ac_ext
fi
fi
fi
echo "$as_me:$LINENO: result: $sc_cv_c_bigendian" >&5
echo "${ECHO_T}$sc_cv_c_bigendian" >&6
if test $sc_cv_c_bigendian = yes; then
  cat >>confdefs.h <<\_ACEOF
#define WORDS_BIGENDIAN 1
_ACEOF

fi


if test "(" X$PARALLEL = Xyes -a X$THREADS != Xno ")" -o X$THREADS = Xyes; then

echo "$as_me:$LINENO: checking pthreads" >&5
echo $ECHO_N "checking pthreads... $ECHO_C" >&6


ac_ext=cc
ac_cpp='$CXXCPP $CPPFLAGS'
ac_compile='$CXX -c $CXXFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CXX -o conftest$ac_exeext $CXXFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_cxx_compiler_gnu

LIBSSAV="$LIBS"
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include 
int
main ()
{
pthread_join(0,0);
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then

HAVE_PTHREAD=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5


HAVE_PTHREAD=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu


if test $HAVE_PTHREAD = no; then


ac_ext=cc
ac_cpp='$CXXCPP $CPPFLAGS'
ac_compile='$CXX -c $CXXFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CXX -o conftest$ac_exeext $CXXFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_cxx_compiler_gnu

LIBSSAV="$LIBS"
LIBS="$LIBS -lpthread"
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include 
int
main ()
{
pthread_join(0,0);
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then

HAVE_PTHREAD=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5


HAVE_PTHREAD=no
LIBS="$LIBSSAV"
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu

fi

if test $HAVE_PTHREAD = no; then


ac_ext=cc
ac_cpp='$CXXCPP $CPPFLAGS'
ac_compile='$CXX -c $CXXFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CXX -o conftest$ac_exeext $CXXFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_cxx_compiler_gnu

LIBSSAV="$LIBS"
LIBS="$LIBS -lpthreads"
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include 
int
main ()
{
pthread_join(0,0);
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then

HAVE_PTHREAD=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5


HAVE_PTHREAD=no
LIBS="$LIBSSAV"
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu

fi

echo "$as_me:$LINENO: result: $HAVE_PTHREAD" >&5
echo "${ECHO_T}$HAVE_PTHREAD" >&6
fi
if test X$HAVE_PTHREAD = Xyes; then
  cat >>confdefs.h <<\_ACEOF
#define HAVE_PTHREAD 1
_ACEOF

  EXTRADEFINES="-D_REENTRANT $EXTRADEFINES"
  echo "$as_me:$LINENO: checking for pthread_attr_getstacksize" >&5
echo $ECHO_N "checking for pthread_attr_getstacksize... $ECHO_C" >&6
if test "${ac_cv_func_pthread_attr_getstacksize+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
/* Define pthread_attr_getstacksize to an innocuous variant, in case  declares pthread_attr_getstacksize.
   For example, HP-UX 11i  declares gettimeofday.  */
#define pthread_attr_getstacksize innocuous_pthread_attr_getstacksize

/* System header to define __stub macros and hopefully few prototypes,
    which can conflict with char pthread_attr_getstacksize (); below.
    Prefer  to  if __STDC__ is defined, since
     exists even on freestanding compilers.  */

#ifdef __STDC__
# include 
#else
# include 
#endif

#undef pthread_attr_getstacksize

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
{
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char pthread_attr_getstacksize ();
/* The GNU C library defines this for functions which it implements
    to always fail with ENOSYS.  Some functions are actually named
    something starting with __ and the normal name is an alias.  */
#if defined (__stub_pthread_attr_getstacksize) || defined (__stub___pthread_attr_getstacksize)
choke me
#else
char (*f) () = pthread_attr_getstacksize;
#endif
#ifdef __cplusplus
}
#endif

int
main ()
{
return f != pthread_attr_getstacksize;
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_func_pthread_attr_getstacksize=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_func_pthread_attr_getstacksize=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
fi
echo "$as_me:$LINENO: result: $ac_cv_func_pthread_attr_getstacksize" >&5
echo "${ECHO_T}$ac_cv_func_pthread_attr_getstacksize" >&6

  echo "$as_me:$LINENO: checking for pthread_attr_setstacksize" >&5
echo $ECHO_N "checking for pthread_attr_setstacksize... $ECHO_C" >&6
if test "${ac_cv_func_pthread_attr_setstacksize+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
/* Define pthread_attr_setstacksize to an innocuous variant, in case  declares pthread_attr_setstacksize.
   For example, HP-UX 11i  declares gettimeofday.  */
#define pthread_attr_setstacksize innocuous_pthread_attr_setstacksize

/* System header to define __stub macros and hopefully few prototypes,
    which can conflict with char pthread_attr_setstacksize (); below.
    Prefer  to  if __STDC__ is defined, since
     exists even on freestanding compilers.  */

#ifdef __STDC__
# include 
#else
# include 
#endif

#undef pthread_attr_setstacksize

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
{
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char pthread_attr_setstacksize ();
/* The GNU C library defines this for functions which it implements
    to always fail with ENOSYS.  Some functions are actually named
    something starting with __ and the normal name is an alias.  */
#if defined (__stub_pthread_attr_setstacksize) || defined (__stub___pthread_attr_setstacksize)
choke me
#else
char (*f) () = pthread_attr_setstacksize;
#endif
#ifdef __cplusplus
}
#endif

int
main ()
{
return f != pthread_attr_setstacksize;
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_func_pthread_attr_setstacksize=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_func_pthread_attr_setstacksize=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
fi
echo "$as_me:$LINENO: result: $ac_cv_func_pthread_attr_setstacksize" >&5
echo "${ECHO_T}$ac_cv_func_pthread_attr_setstacksize" >&6

  echo "$as_me:$LINENO: checking for pthread_attr_setscope" >&5
echo $ECHO_N "checking for pthread_attr_setscope... $ECHO_C" >&6
if test "${ac_cv_func_pthread_attr_setscope+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
/* Define pthread_attr_setscope to an innocuous variant, in case  declares pthread_attr_setscope.
   For example, HP-UX 11i  declares gettimeofday.  */
#define pthread_attr_setscope innocuous_pthread_attr_setscope

/* System header to define __stub macros and hopefully few prototypes,
    which can conflict with char pthread_attr_setscope (); below.
    Prefer  to  if __STDC__ is defined, since
     exists even on freestanding compilers.  */

#ifdef __STDC__
# include 
#else
# include 
#endif

#undef pthread_attr_setscope

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
{
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char pthread_attr_setscope ();
/* The GNU C library defines this for functions which it implements
    to always fail with ENOSYS.  Some functions are actually named
    something starting with __ and the normal name is an alias.  */
#if defined (__stub_pthread_attr_setscope) || defined (__stub___pthread_attr_setscope)
choke me
#else
char (*f) () = pthread_attr_setscope;
#endif
#ifdef __cplusplus
}
#endif

int
main ()
{
return f != pthread_attr_setscope;
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_func_pthread_attr_setscope=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_func_pthread_attr_setscope=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
fi
echo "$as_me:$LINENO: result: $ac_cv_func_pthread_attr_setscope" >&5
echo "${ECHO_T}$ac_cv_func_pthread_attr_setscope" >&6

  echo "$as_me:$LINENO: checking for pthread_attr_getscope" >&5
echo $ECHO_N "checking for pthread_attr_getscope... $ECHO_C" >&6
if test "${ac_cv_func_pthread_attr_getscope+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
/* Define pthread_attr_getscope to an innocuous variant, in case  declares pthread_attr_getscope.
   For example, HP-UX 11i  declares gettimeofday.  */
#define pthread_attr_getscope innocuous_pthread_attr_getscope

/* System header to define __stub macros and hopefully few prototypes,
    which can conflict with char pthread_attr_getscope (); below.
    Prefer  to  if __STDC__ is defined, since
     exists even on freestanding compilers.  */

#ifdef __STDC__
# include 
#else
# include 
#endif

#undef pthread_attr_getscope

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
{
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char pthread_attr_getscope ();
/* The GNU C library defines this for functions which it implements
    to always fail with ENOSYS.  Some functions are actually named
    something starting with __ and the normal name is an alias.  */
#if defined (__stub_pthread_attr_getscope) || defined (__stub___pthread_attr_getscope)
choke me
#else
char (*f) () = pthread_attr_getscope;
#endif
#ifdef __cplusplus
}
#endif

int
main ()
{
return f != pthread_attr_getscope;
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_func_pthread_attr_getscope=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_func_pthread_attr_getscope=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
fi
echo "$as_me:$LINENO: result: $ac_cv_func_pthread_attr_getscope" >&5
echo "${ECHO_T}$ac_cv_func_pthread_attr_getscope" >&6

  echo "$as_me:$LINENO: checking for pthread_attr_setinheritsched" >&5
echo $ECHO_N "checking for pthread_attr_setinheritsched... $ECHO_C" >&6
if test "${ac_cv_func_pthread_attr_setinheritsched+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
/* Define pthread_attr_setinheritsched to an innocuous variant, in case  declares pthread_attr_setinheritsched.
   For example, HP-UX 11i  declares gettimeofday.  */
#define pthread_attr_setinheritsched innocuous_pthread_attr_setinheritsched

/* System header to define __stub macros and hopefully few prototypes,
    which can conflict with char pthread_attr_setinheritsched (); below.
    Prefer  to  if __STDC__ is defined, since
     exists even on freestanding compilers.  */

#ifdef __STDC__
# include 
#else
# include 
#endif

#undef pthread_attr_setinheritsched

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
{
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char pthread_attr_setinheritsched ();
/* The GNU C library defines this for functions which it implements
    to always fail with ENOSYS.  Some functions are actually named
    something starting with __ and the normal name is an alias.  */
#if defined (__stub_pthread_attr_setinheritsched) || defined (__stub___pthread_attr_setinheritsched)
choke me
#else
char (*f) () = pthread_attr_setinheritsched;
#endif
#ifdef __cplusplus
}
#endif

int
main ()
{
return f != pthread_attr_setinheritsched;
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_func_pthread_attr_setinheritsched=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_func_pthread_attr_setinheritsched=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
fi
echo "$as_me:$LINENO: result: $ac_cv_func_pthread_attr_setinheritsched" >&5
echo "${ECHO_T}$ac_cv_func_pthread_attr_setinheritsched" >&6

  echo "$as_me:$LINENO: checking for pthread_attr_getinheritsched" >&5
echo $ECHO_N "checking for pthread_attr_getinheritsched... $ECHO_C" >&6
if test "${ac_cv_func_pthread_attr_getinheritsched+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
/* Define pthread_attr_getinheritsched to an innocuous variant, in case  declares pthread_attr_getinheritsched.
   For example, HP-UX 11i  declares gettimeofday.  */
#define pthread_attr_getinheritsched innocuous_pthread_attr_getinheritsched

/* System header to define __stub macros and hopefully few prototypes,
    which can conflict with char pthread_attr_getinheritsched (); below.
    Prefer  to  if __STDC__ is defined, since
     exists even on freestanding compilers.  */

#ifdef __STDC__
# include 
#else
# include 
#endif

#undef pthread_attr_getinheritsched

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
{
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char pthread_attr_getinheritsched ();
/* The GNU C library defines this for functions which it implements
    to always fail with ENOSYS.  Some functions are actually named
    something starting with __ and the normal name is an alias.  */
#if defined (__stub_pthread_attr_getinheritsched) || defined (__stub___pthread_attr_getinheritsched)
choke me
#else
char (*f) () = pthread_attr_getinheritsched;
#endif
#ifdef __cplusplus
}
#endif

int
main ()
{
return f != pthread_attr_getinheritsched;
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_func_pthread_attr_getinheritsched=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_func_pthread_attr_getinheritsched=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
fi
echo "$as_me:$LINENO: result: $ac_cv_func_pthread_attr_getinheritsched" >&5
echo "${ECHO_T}$ac_cv_func_pthread_attr_getinheritsched" >&6

  echo "$as_me:$LINENO: checking for pthread_attr_setschedpolicy" >&5
echo $ECHO_N "checking for pthread_attr_setschedpolicy... $ECHO_C" >&6
if test "${ac_cv_func_pthread_attr_setschedpolicy+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
/* Define pthread_attr_setschedpolicy to an innocuous variant, in case  declares pthread_attr_setschedpolicy.
   For example, HP-UX 11i  declares gettimeofday.  */
#define pthread_attr_setschedpolicy innocuous_pthread_attr_setschedpolicy

/* System header to define __stub macros and hopefully few prototypes,
    which can conflict with char pthread_attr_setschedpolicy (); below.
    Prefer  to  if __STDC__ is defined, since
     exists even on freestanding compilers.  */

#ifdef __STDC__
# include 
#else
# include 
#endif

#undef pthread_attr_setschedpolicy

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
{
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char pthread_attr_setschedpolicy ();
/* The GNU C library defines this for functions which it implements
    to always fail with ENOSYS.  Some functions are actually named
    something starting with __ and the normal name is an alias.  */
#if defined (__stub_pthread_attr_setschedpolicy) || defined (__stub___pthread_attr_setschedpolicy)
choke me
#else
char (*f) () = pthread_attr_setschedpolicy;
#endif
#ifdef __cplusplus
}
#endif

int
main ()
{
return f != pthread_attr_setschedpolicy;
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_func_pthread_attr_setschedpolicy=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_func_pthread_attr_setschedpolicy=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
fi
echo "$as_me:$LINENO: result: $ac_cv_func_pthread_attr_setschedpolicy" >&5
echo "${ECHO_T}$ac_cv_func_pthread_attr_setschedpolicy" >&6

  echo "$as_me:$LINENO: checking for pthread_attr_getschedpolicy" >&5
echo $ECHO_N "checking for pthread_attr_getschedpolicy... $ECHO_C" >&6
if test "${ac_cv_func_pthread_attr_getschedpolicy+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
/* Define pthread_attr_getschedpolicy to an innocuous variant, in case  declares pthread_attr_getschedpolicy.
   For example, HP-UX 11i  declares gettimeofday.  */
#define pthread_attr_getschedpolicy innocuous_pthread_attr_getschedpolicy

/* System header to define __stub macros and hopefully few prototypes,
    which can conflict with char pthread_attr_getschedpolicy (); below.
    Prefer  to  if __STDC__ is defined, since
     exists even on freestanding compilers.  */

#ifdef __STDC__
# include 
#else
# include 
#endif

#undef pthread_attr_getschedpolicy

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
{
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char pthread_attr_getschedpolicy ();
/* The GNU C library defines this for functions which it implements
    to always fail with ENOSYS.  Some functions are actually named
    something starting with __ and the normal name is an alias.  */
#if defined (__stub_pthread_attr_getschedpolicy) || defined (__stub___pthread_attr_getschedpolicy)
choke me
#else
char (*f) () = pthread_attr_getschedpolicy;
#endif
#ifdef __cplusplus
}
#endif

int
main ()
{
return f != pthread_attr_getschedpolicy;
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_func_pthread_attr_getschedpolicy=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_func_pthread_attr_getschedpolicy=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
fi
echo "$as_me:$LINENO: result: $ac_cv_func_pthread_attr_getschedpolicy" >&5
echo "${ECHO_T}$ac_cv_func_pthread_attr_getschedpolicy" >&6

  echo "$as_me:$LINENO: checking for pthread_attr_setschedparam" >&5
echo $ECHO_N "checking for pthread_attr_setschedparam... $ECHO_C" >&6
if test "${ac_cv_func_pthread_attr_setschedparam+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
/* Define pthread_attr_setschedparam to an innocuous variant, in case  declares pthread_attr_setschedparam.
   For example, HP-UX 11i  declares gettimeofday.  */
#define pthread_attr_setschedparam innocuous_pthread_attr_setschedparam

/* System header to define __stub macros and hopefully few prototypes,
    which can conflict with char pthread_attr_setschedparam (); below.
    Prefer  to  if __STDC__ is defined, since
     exists even on freestanding compilers.  */

#ifdef __STDC__
# include 
#else
# include 
#endif

#undef pthread_attr_setschedparam

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
{
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char pthread_attr_setschedparam ();
/* The GNU C library defines this for functions which it implements
    to always fail with ENOSYS.  Some functions are actually named
    something starting with __ and the normal name is an alias.  */
#if defined (__stub_pthread_attr_setschedparam) || defined (__stub___pthread_attr_setschedparam)
choke me
#else
char (*f) () = pthread_attr_setschedparam;
#endif
#ifdef __cplusplus
}
#endif

int
main ()
{
return f != pthread_attr_setschedparam;
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_func_pthread_attr_setschedparam=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_func_pthread_attr_setschedparam=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
fi
echo "$as_me:$LINENO: result: $ac_cv_func_pthread_attr_setschedparam" >&5
echo "${ECHO_T}$ac_cv_func_pthread_attr_setschedparam" >&6

  echo "$as_me:$LINENO: checking for pthread_attr_getschedparam" >&5
echo $ECHO_N "checking for pthread_attr_getschedparam... $ECHO_C" >&6
if test "${ac_cv_func_pthread_attr_getschedparam+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
/* Define pthread_attr_getschedparam to an innocuous variant, in case  declares pthread_attr_getschedparam.
   For example, HP-UX 11i  declares gettimeofday.  */
#define pthread_attr_getschedparam innocuous_pthread_attr_getschedparam

/* System header to define __stub macros and hopefully few prototypes,
    which can conflict with char pthread_attr_getschedparam (); below.
    Prefer  to  if __STDC__ is defined, since
     exists even on freestanding compilers.  */

#ifdef __STDC__
# include 
#else
# include 
#endif

#undef pthread_attr_getschedparam

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
{
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char pthread_attr_getschedparam ();
/* The GNU C library defines this for functions which it implements
    to always fail with ENOSYS.  Some functions are actually named
    something starting with __ and the normal name is an alias.  */
#if defined (__stub_pthread_attr_getschedparam) || defined (__stub___pthread_attr_getschedparam)
choke me
#else
char (*f) () = pthread_attr_getschedparam;
#endif
#ifdef __cplusplus
}
#endif

int
main ()
{
return f != pthread_attr_getschedparam;
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_func_pthread_attr_getschedparam=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_func_pthread_attr_getschedparam=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
fi
echo "$as_me:$LINENO: result: $ac_cv_func_pthread_attr_getschedparam" >&5
echo "${ECHO_T}$ac_cv_func_pthread_attr_getschedparam" >&6

  echo "$as_me:$LINENO: checking for sched_get_priority_max" >&5
echo $ECHO_N "checking for sched_get_priority_max... $ECHO_C" >&6
if test "${ac_cv_func_sched_get_priority_max+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
/* Define sched_get_priority_max to an innocuous variant, in case  declares sched_get_priority_max.
   For example, HP-UX 11i  declares gettimeofday.  */
#define sched_get_priority_max innocuous_sched_get_priority_max

/* System header to define __stub macros and hopefully few prototypes,
    which can conflict with char sched_get_priority_max (); below.
    Prefer  to  if __STDC__ is defined, since
     exists even on freestanding compilers.  */

#ifdef __STDC__
# include 
#else
# include 
#endif

#undef sched_get_priority_max

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
{
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char sched_get_priority_max ();
/* The GNU C library defines this for functions which it implements
    to always fail with ENOSYS.  Some functions are actually named
    something starting with __ and the normal name is an alias.  */
#if defined (__stub_sched_get_priority_max) || defined (__stub___sched_get_priority_max)
choke me
#else
char (*f) () = sched_get_priority_max;
#endif
#ifdef __cplusplus
}
#endif

int
main ()
{
return f != sched_get_priority_max;
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_func_sched_get_priority_max=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_func_sched_get_priority_max=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
fi
echo "$as_me:$LINENO: result: $ac_cv_func_sched_get_priority_max" >&5
echo "${ECHO_T}$ac_cv_func_sched_get_priority_max" >&6

  echo "$as_me:$LINENO: checking for sched_get_priority_min" >&5
echo $ECHO_N "checking for sched_get_priority_min... $ECHO_C" >&6
if test "${ac_cv_func_sched_get_priority_min+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
/* Define sched_get_priority_min to an innocuous variant, in case  declares sched_get_priority_min.
   For example, HP-UX 11i  declares gettimeofday.  */
#define sched_get_priority_min innocuous_sched_get_priority_min

/* System header to define __stub macros and hopefully few prototypes,
    which can conflict with char sched_get_priority_min (); below.
    Prefer  to  if __STDC__ is defined, since
     exists even on freestanding compilers.  */

#ifdef __STDC__
# include 
#else
# include 
#endif

#undef sched_get_priority_min

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
{
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char sched_get_priority_min ();
/* The GNU C library defines this for functions which it implements
    to always fail with ENOSYS.  Some functions are actually named
    something starting with __ and the normal name is an alias.  */
#if defined (__stub_sched_get_priority_min) || defined (__stub___sched_get_priority_min)
choke me
#else
char (*f) () = sched_get_priority_min;
#endif
#ifdef __cplusplus
}
#endif

int
main ()
{
return f != sched_get_priority_min;
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_func_sched_get_priority_min=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_func_sched_get_priority_min=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
fi
echo "$as_me:$LINENO: result: $ac_cv_func_sched_get_priority_min" >&5
echo "${ECHO_T}$ac_cv_func_sched_get_priority_min" >&6

fi


echo "$as_me:$LINENO: checking for main in -ldl" >&5
echo $ECHO_N "checking for main in -ldl... $ECHO_C" >&6
if test "${ac_cv_lib_dl_main+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  ac_check_lib_save_LIBS=$LIBS
LIBS="-ldl  $LIBS"
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */


int
main ()
{
main ();
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_lib_dl_main=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_lib_dl_main=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
LIBS=$ac_check_lib_save_LIBS
fi
echo "$as_me:$LINENO: result: $ac_cv_lib_dl_main" >&5
echo "${ECHO_T}$ac_cv_lib_dl_main" >&6
if test $ac_cv_lib_dl_main = yes; then
  cat >>confdefs.h <<_ACEOF
#define HAVE_LIBDL 1
_ACEOF

  LIBS="-ldl $LIBS"

fi


echo "$as_me:$LINENO: checking for main in -lm" >&5
echo $ECHO_N "checking for main in -lm... $ECHO_C" >&6
if test "${ac_cv_lib_m_main+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  ac_check_lib_save_LIBS=$LIBS
LIBS="-lm  $LIBS"
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */


int
main ()
{
main ();
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_lib_m_main=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_lib_m_main=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
LIBS=$ac_check_lib_save_LIBS
fi
echo "$as_me:$LINENO: result: $ac_cv_lib_m_main" >&5
echo "${ECHO_T}$ac_cv_lib_m_main" >&6
if test $ac_cv_lib_m_main = yes; then
  cat >>confdefs.h <<_ACEOF
#define HAVE_LIBM 1
_ACEOF

  LIBS="-lm $LIBS"

fi


echo "$as_me:$LINENO: checking for main in -lfl" >&5
echo $ECHO_N "checking for main in -lfl... $ECHO_C" >&6
if test "${ac_cv_lib_fl_main+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  ac_check_lib_save_LIBS=$LIBS
LIBS="-lfl  $LIBS"
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */


int
main ()
{
main ();
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_lib_fl_main=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_lib_fl_main=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
LIBS=$ac_check_lib_save_LIBS
fi
echo "$as_me:$LINENO: result: $ac_cv_lib_fl_main" >&5
echo "${ECHO_T}$ac_cv_lib_fl_main" >&6
if test $ac_cv_lib_fl_main = yes; then
  cat >>confdefs.h <<_ACEOF
#define HAVE_LIBFL 1
_ACEOF

  LIBS="-lfl $LIBS"

fi

if test "${ac_cv_header_perf_h+set}" = set; then
  echo "$as_me:$LINENO: checking for perf.h" >&5
echo $ECHO_N "checking for perf.h... $ECHO_C" >&6
if test "${ac_cv_header_perf_h+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
fi
echo "$as_me:$LINENO: result: $ac_cv_header_perf_h" >&5
echo "${ECHO_T}$ac_cv_header_perf_h" >&6
else
  # Is the header compilable?
echo "$as_me:$LINENO: checking perf.h usability" >&5
echo $ECHO_N "checking perf.h usability... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
$ac_includes_default
#include 
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_header_compiler=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_header_compiler=no
fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext
echo "$as_me:$LINENO: result: $ac_header_compiler" >&5
echo "${ECHO_T}$ac_header_compiler" >&6

# Is the header present?
echo "$as_me:$LINENO: checking perf.h presence" >&5
echo $ECHO_N "checking perf.h presence... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include 
_ACEOF
if { (eval echo "$as_me:$LINENO: \"$ac_cpp conftest.$ac_ext\"") >&5
  (eval $ac_cpp conftest.$ac_ext) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } >/dev/null; then
  if test -s conftest.err; then
    ac_cpp_err=$ac_c_preproc_warn_flag
    ac_cpp_err=$ac_cpp_err$ac_c_werror_flag
  else
    ac_cpp_err=
  fi
else
  ac_cpp_err=yes
fi
if test -z "$ac_cpp_err"; then
  ac_header_preproc=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

  ac_header_preproc=no
fi
rm -f conftest.err conftest.$ac_ext
echo "$as_me:$LINENO: result: $ac_header_preproc" >&5
echo "${ECHO_T}$ac_header_preproc" >&6

# So?  What about this header?
case $ac_header_compiler:$ac_header_preproc:$ac_c_preproc_warn_flag in
  yes:no: )
    { echo "$as_me:$LINENO: WARNING: perf.h: accepted by the compiler, rejected by the preprocessor!" >&5
echo "$as_me: WARNING: perf.h: accepted by the compiler, rejected by the preprocessor!" >&2;}
    { echo "$as_me:$LINENO: WARNING: perf.h: proceeding with the compiler's result" >&5
echo "$as_me: WARNING: perf.h: proceeding with the compiler's result" >&2;}
    ac_header_preproc=yes
    ;;
  no:yes:* )
    { echo "$as_me:$LINENO: WARNING: perf.h: present but cannot be compiled" >&5
echo "$as_me: WARNING: perf.h: present but cannot be compiled" >&2;}
    { echo "$as_me:$LINENO: WARNING: perf.h:     check for missing prerequisite headers?" >&5
echo "$as_me: WARNING: perf.h:     check for missing prerequisite headers?" >&2;}
    { echo "$as_me:$LINENO: WARNING: perf.h: see the Autoconf documentation" >&5
echo "$as_me: WARNING: perf.h: see the Autoconf documentation" >&2;}
    { echo "$as_me:$LINENO: WARNING: perf.h:     section \"Present But Cannot Be Compiled\"" >&5
echo "$as_me: WARNING: perf.h:     section \"Present But Cannot Be Compiled\"" >&2;}
    { echo "$as_me:$LINENO: WARNING: perf.h: proceeding with the preprocessor's result" >&5
echo "$as_me: WARNING: perf.h: proceeding with the preprocessor's result" >&2;}
    { echo "$as_me:$LINENO: WARNING: perf.h: in the future, the compiler will take precedence" >&5
echo "$as_me: WARNING: perf.h: in the future, the compiler will take precedence" >&2;}
    (
      cat <<\_ASBOX
## ------------------------------------------ ##
## Report this to the AC_PACKAGE_NAME lists.  ##
## ------------------------------------------ ##
_ASBOX
    ) |
      sed "s/^/$as_me: WARNING:     /" >&2
    ;;
esac
echo "$as_me:$LINENO: checking for perf.h" >&5
echo $ECHO_N "checking for perf.h... $ECHO_C" >&6
if test "${ac_cv_header_perf_h+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  ac_cv_header_perf_h=$ac_header_preproc
fi
echo "$as_me:$LINENO: result: $ac_cv_header_perf_h" >&5
echo "${ECHO_T}$ac_cv_header_perf_h" >&6

fi
if test $ac_cv_header_perf_h = yes; then

  echo "$as_me:$LINENO: checking for perf_set_config in -lperf" >&5
echo $ECHO_N "checking for perf_set_config in -lperf... $ECHO_C" >&6
if test "${ac_cv_lib_perf_perf_set_config+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  ac_check_lib_save_LIBS=$LIBS
LIBS="-lperf  $LIBS"
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char perf_set_config ();
int
main ()
{
perf_set_config ();
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_lib_perf_perf_set_config=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_lib_perf_perf_set_config=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
LIBS=$ac_check_lib_save_LIBS
fi
echo "$as_me:$LINENO: result: $ac_cv_lib_perf_perf_set_config" >&5
echo "${ECHO_T}$ac_cv_lib_perf_perf_set_config" >&6
if test $ac_cv_lib_perf_perf_set_config = yes; then

    HAVE_PERF=yes
    LIBS="-lperf $LIBS"
    cat >>confdefs.h <<\_ACEOF
#define HAVE_PERF 1
_ACEOF


fi



fi



if test "${ac_cv_header_execinfo_h+set}" = set; then
  echo "$as_me:$LINENO: checking for execinfo.h" >&5
echo $ECHO_N "checking for execinfo.h... $ECHO_C" >&6
if test "${ac_cv_header_execinfo_h+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
fi
echo "$as_me:$LINENO: result: $ac_cv_header_execinfo_h" >&5
echo "${ECHO_T}$ac_cv_header_execinfo_h" >&6
else
  # Is the header compilable?
echo "$as_me:$LINENO: checking execinfo.h usability" >&5
echo $ECHO_N "checking execinfo.h usability... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
$ac_includes_default
#include 
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_header_compiler=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_header_compiler=no
fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext
echo "$as_me:$LINENO: result: $ac_header_compiler" >&5
echo "${ECHO_T}$ac_header_compiler" >&6

# Is the header present?
echo "$as_me:$LINENO: checking execinfo.h presence" >&5
echo $ECHO_N "checking execinfo.h presence... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include 
_ACEOF
if { (eval echo "$as_me:$LINENO: \"$ac_cpp conftest.$ac_ext\"") >&5
  (eval $ac_cpp conftest.$ac_ext) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } >/dev/null; then
  if test -s conftest.err; then
    ac_cpp_err=$ac_c_preproc_warn_flag
    ac_cpp_err=$ac_cpp_err$ac_c_werror_flag
  else
    ac_cpp_err=
  fi
else
  ac_cpp_err=yes
fi
if test -z "$ac_cpp_err"; then
  ac_header_preproc=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

  ac_header_preproc=no
fi
rm -f conftest.err conftest.$ac_ext
echo "$as_me:$LINENO: result: $ac_header_preproc" >&5
echo "${ECHO_T}$ac_header_preproc" >&6

# So?  What about this header?
case $ac_header_compiler:$ac_header_preproc:$ac_c_preproc_warn_flag in
  yes:no: )
    { echo "$as_me:$LINENO: WARNING: execinfo.h: accepted by the compiler, rejected by the preprocessor!" >&5
echo "$as_me: WARNING: execinfo.h: accepted by the compiler, rejected by the preprocessor!" >&2;}
    { echo "$as_me:$LINENO: WARNING: execinfo.h: proceeding with the compiler's result" >&5
echo "$as_me: WARNING: execinfo.h: proceeding with the compiler's result" >&2;}
    ac_header_preproc=yes
    ;;
  no:yes:* )
    { echo "$as_me:$LINENO: WARNING: execinfo.h: present but cannot be compiled" >&5
echo "$as_me: WARNING: execinfo.h: present but cannot be compiled" >&2;}
    { echo "$as_me:$LINENO: WARNING: execinfo.h:     check for missing prerequisite headers?" >&5
echo "$as_me: WARNING: execinfo.h:     check for missing prerequisite headers?" >&2;}
    { echo "$as_me:$LINENO: WARNING: execinfo.h: see the Autoconf documentation" >&5
echo "$as_me: WARNING: execinfo.h: see the Autoconf documentation" >&2;}
    { echo "$as_me:$LINENO: WARNING: execinfo.h:     section \"Present But Cannot Be Compiled\"" >&5
echo "$as_me: WARNING: execinfo.h:     section \"Present But Cannot Be Compiled\"" >&2;}
    { echo "$as_me:$LINENO: WARNING: execinfo.h: proceeding with the preprocessor's result" >&5
echo "$as_me: WARNING: execinfo.h: proceeding with the preprocessor's result" >&2;}
    { echo "$as_me:$LINENO: WARNING: execinfo.h: in the future, the compiler will take precedence" >&5
echo "$as_me: WARNING: execinfo.h: in the future, the compiler will take precedence" >&2;}
    (
      cat <<\_ASBOX
## ------------------------------------------ ##
## Report this to the AC_PACKAGE_NAME lists.  ##
## ------------------------------------------ ##
_ASBOX
    ) |
      sed "s/^/$as_me: WARNING:     /" >&2
    ;;
esac
echo "$as_me:$LINENO: checking for execinfo.h" >&5
echo $ECHO_N "checking for execinfo.h... $ECHO_C" >&6
if test "${ac_cv_header_execinfo_h+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  ac_cv_header_execinfo_h=$ac_header_preproc
fi
echo "$as_me:$LINENO: result: $ac_cv_header_execinfo_h" >&5
echo "${ECHO_T}$ac_cv_header_execinfo_h" >&6

fi
if test $ac_cv_header_execinfo_h = yes; then
  HAVE_EXECINFO_H_INC=1
fi


echo "$as_me:$LINENO: checking for backtrace" >&5
echo $ECHO_N "checking for backtrace... $ECHO_C" >&6
if test "${ac_cv_func_backtrace+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
/* Define backtrace to an innocuous variant, in case  declares backtrace.
   For example, HP-UX 11i  declares gettimeofday.  */
#define backtrace innocuous_backtrace

/* System header to define __stub macros and hopefully few prototypes,
    which can conflict with char backtrace (); below.
    Prefer  to  if __STDC__ is defined, since
     exists even on freestanding compilers.  */

#ifdef __STDC__
# include 
#else
# include 
#endif

#undef backtrace

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
{
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char backtrace ();
/* The GNU C library defines this for functions which it implements
    to always fail with ENOSYS.  Some functions are actually named
    something starting with __ and the normal name is an alias.  */
#if defined (__stub_backtrace) || defined (__stub___backtrace)
choke me
#else
char (*f) () = backtrace;
#endif
#ifdef __cplusplus
}
#endif

int
main ()
{
return f != backtrace;
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_func_backtrace=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_func_backtrace=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
fi
echo "$as_me:$LINENO: result: $ac_cv_func_backtrace" >&5
echo "${ECHO_T}$ac_cv_func_backtrace" >&6
if test $ac_cv_func_backtrace = yes; then
  HAVE_BACKTRACE_FUNC=1
fi

echo "$as_me:$LINENO: checking for backtrace_symbols_fd" >&5
echo $ECHO_N "checking for backtrace_symbols_fd... $ECHO_C" >&6
if test "${ac_cv_func_backtrace_symbols_fd+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
/* Define backtrace_symbols_fd to an innocuous variant, in case  declares backtrace_symbols_fd.
   For example, HP-UX 11i  declares gettimeofday.  */
#define backtrace_symbols_fd innocuous_backtrace_symbols_fd

/* System header to define __stub macros and hopefully few prototypes,
    which can conflict with char backtrace_symbols_fd (); below.
    Prefer  to  if __STDC__ is defined, since
     exists even on freestanding compilers.  */

#ifdef __STDC__
# include 
#else
# include 
#endif

#undef backtrace_symbols_fd

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
{
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char backtrace_symbols_fd ();
/* The GNU C library defines this for functions which it implements
    to always fail with ENOSYS.  Some functions are actually named
    something starting with __ and the normal name is an alias.  */
#if defined (__stub_backtrace_symbols_fd) || defined (__stub___backtrace_symbols_fd)
choke me
#else
char (*f) () = backtrace_symbols_fd;
#endif
#ifdef __cplusplus
}
#endif

int
main ()
{
return f != backtrace_symbols_fd;
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_func_backtrace_symbols_fd=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_func_backtrace_symbols_fd=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
fi
echo "$as_me:$LINENO: result: $ac_cv_func_backtrace_symbols_fd" >&5
echo "${ECHO_T}$ac_cv_func_backtrace_symbols_fd" >&6
if test $ac_cv_func_backtrace_symbols_fd = yes; then
  HAVE_BACKTRACE_SYMBOLS_FD_FUNC=1
fi

if test -n "$HAVE_EXECINFO_H_INC" -a -n "$HAVE_BACKTRACE_FUNC"  -a -n "$HAVE_BACKTRACE_SYMBOLS_FD_FUNC"; then
  cat >>confdefs.h <<\_ACEOF
#define HAVE_BACKTRACE 1
_ACEOF

fi

if test X$PARALLEL = Xyes; then



  ac_ext=cc
ac_cpp='$CXXCPP $CPPFLAGS'
ac_compile='$CXX -c $CXXFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CXX -o conftest$ac_exeext $CXXFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_cxx_compiler_gnu

      echo "$as_me:$LINENO: checking for mpi.h" >&5
echo $ECHO_N "checking for mpi.h... $ECHO_C" >&6
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include 
int
main ()
{

  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  have_mpi_h=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

have_mpi_h=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
  echo "$as_me:$LINENO: result: $have_mpi_h" >&5
echo "${ECHO_T}$have_mpi_h" >&6
  if test "$have_mpi_h" = yes; then
    echo "$as_me:$LINENO: checking for MPI_Init" >&5
echo $ECHO_N "checking for MPI_Init... $ECHO_C" >&6
if test "${ac_cv_func_MPI_Init+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
/* Define MPI_Init to an innocuous variant, in case  declares MPI_Init.
   For example, HP-UX 11i  declares gettimeofday.  */
#define MPI_Init innocuous_MPI_Init

/* System header to define __stub macros and hopefully few prototypes,
    which can conflict with char MPI_Init (); below.
    Prefer  to  if __STDC__ is defined, since
     exists even on freestanding compilers.  */

#ifdef __STDC__
# include 
#else
# include 
#endif

#undef MPI_Init

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
{
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char MPI_Init ();
/* The GNU C library defines this for functions which it implements
    to always fail with ENOSYS.  Some functions are actually named
    something starting with __ and the normal name is an alias.  */
#if defined (__stub_MPI_Init) || defined (__stub___MPI_Init)
choke me
#else
char (*f) () = MPI_Init;
#endif
#ifdef __cplusplus
}
#endif

int
main ()
{
return f != MPI_Init;
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_func_MPI_Init=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_func_MPI_Init=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
fi
echo "$as_me:$LINENO: result: $ac_cv_func_MPI_Init" >&5
echo "${ECHO_T}$ac_cv_func_MPI_Init" >&6
if test $ac_cv_func_MPI_Init = yes; then
  HAVE_MPI=yes
else
  HAVE_MPI=no
fi

    if test "$HAVE_MPI" = no; then
      echo "$as_me:$LINENO: checking for MPI_Init in -lmpi" >&5
echo $ECHO_N "checking for MPI_Init in -lmpi... $ECHO_C" >&6
if test "${ac_cv_lib_mpi_MPI_Init+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  ac_check_lib_save_LIBS=$LIBS
LIBS="-lmpi  $LIBS"
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char MPI_Init ();
int
main ()
{
MPI_Init ();
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_lib_mpi_MPI_Init=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_lib_mpi_MPI_Init=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
LIBS=$ac_check_lib_save_LIBS
fi
echo "$as_me:$LINENO: result: $ac_cv_lib_mpi_MPI_Init" >&5
echo "${ECHO_T}$ac_cv_lib_mpi_MPI_Init" >&6
if test $ac_cv_lib_mpi_MPI_Init = yes; then
  HAVE_MPI=yes;LIBS="-lmpi $LIBS"
fi

    fi
    if test "$HAVE_MPI" = no; then
      echo "$as_me:$LINENO: checking for MPI_Init in -lmpich" >&5
echo $ECHO_N "checking for MPI_Init in -lmpich... $ECHO_C" >&6
if test "${ac_cv_lib_mpich_MPI_Init+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  ac_check_lib_save_LIBS=$LIBS
LIBS="-lmpich  $LIBS"
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char MPI_Init ();
int
main ()
{
MPI_Init ();
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_lib_mpich_MPI_Init=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_lib_mpich_MPI_Init=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
LIBS=$ac_check_lib_save_LIBS
fi
echo "$as_me:$LINENO: result: $ac_cv_lib_mpich_MPI_Init" >&5
echo "${ECHO_T}$ac_cv_lib_mpich_MPI_Init" >&6
if test $ac_cv_lib_mpich_MPI_Init = yes; then
  HAVE_MPI=yes;LIBS="-lmpich $LIBS"
fi

    fi
  fi
  if test X$HAVE_MPI = Xyes; then
    cat >>confdefs.h <<\_ACEOF
#define HAVE_MPI 1
_ACEOF

    echo "$as_me:$LINENO: checking for MPI_File_open" >&5
echo $ECHO_N "checking for MPI_File_open... $ECHO_C" >&6
if test "${ac_cv_func_MPI_File_open+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
/* Define MPI_File_open to an innocuous variant, in case  declares MPI_File_open.
   For example, HP-UX 11i  declares gettimeofday.  */
#define MPI_File_open innocuous_MPI_File_open

/* System header to define __stub macros and hopefully few prototypes,
    which can conflict with char MPI_File_open (); below.
    Prefer  to  if __STDC__ is defined, since
     exists even on freestanding compilers.  */

#ifdef __STDC__
# include 
#else
# include 
#endif

#undef MPI_File_open

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
{
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char MPI_File_open ();
/* The GNU C library defines this for functions which it implements
    to always fail with ENOSYS.  Some functions are actually named
    something starting with __ and the normal name is an alias.  */
#if defined (__stub_MPI_File_open) || defined (__stub___MPI_File_open)
choke me
#else
char (*f) () = MPI_File_open;
#endif
#ifdef __cplusplus
}
#endif

int
main ()
{
return f != MPI_File_open;
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_func_MPI_File_open=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_func_MPI_File_open=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
fi
echo "$as_me:$LINENO: result: $ac_cv_func_MPI_File_open" >&5
echo "${ECHO_T}$ac_cv_func_MPI_File_open" >&6
if test $ac_cv_func_MPI_File_open = yes; then
  HAVE_MPIIO=yes;cat >>confdefs.h <<\_ACEOF
#define HAVE_MPIIO 1
_ACEOF

fi

    echo "$as_me:$LINENO: checking for MPI_Init_thread" >&5
echo $ECHO_N "checking for MPI_Init_thread... $ECHO_C" >&6
if test "${ac_cv_func_MPI_Init_thread+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
/* Define MPI_Init_thread to an innocuous variant, in case  declares MPI_Init_thread.
   For example, HP-UX 11i  declares gettimeofday.  */
#define MPI_Init_thread innocuous_MPI_Init_thread

/* System header to define __stub macros and hopefully few prototypes,
    which can conflict with char MPI_Init_thread (); below.
    Prefer  to  if __STDC__ is defined, since
     exists even on freestanding compilers.  */

#ifdef __STDC__
# include 
#else
# include 
#endif

#undef MPI_Init_thread

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
{
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char MPI_Init_thread ();
/* The GNU C library defines this for functions which it implements
    to always fail with ENOSYS.  Some functions are actually named
    something starting with __ and the normal name is an alias.  */
#if defined (__stub_MPI_Init_thread) || defined (__stub___MPI_Init_thread)
choke me
#else
char (*f) () = MPI_Init_thread;
#endif
#ifdef __cplusplus
}
#endif

int
main ()
{
return f != MPI_Init_thread;
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_func_MPI_Init_thread=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_func_MPI_Init_thread=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
fi
echo "$as_me:$LINENO: result: $ac_cv_func_MPI_Init_thread" >&5
echo "${ECHO_T}$ac_cv_func_MPI_Init_thread" >&6
if test $ac_cv_func_MPI_Init_thread = yes; then
  cat >>confdefs.h <<\_ACEOF
#define HAVE_MPI_INIT_THREAD 1
_ACEOF

fi

    HAVE_MPIPP=no;
    echo "$as_me:$LINENO: checking for MPI_Abort in -lmpi++" >&5
echo $ECHO_N "checking for MPI_Abort in -lmpi++... $ECHO_C" >&6
if test "${ac_cv_lib_mpipp_MPI_Abort+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  ac_check_lib_save_LIBS=$LIBS
LIBS="-lmpi++  $LIBS"
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char MPI_Abort ();
int
main ()
{
MPI_Abort ();
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_lib_mpipp_MPI_Abort=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_lib_mpipp_MPI_Abort=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
LIBS=$ac_check_lib_save_LIBS
fi
echo "$as_me:$LINENO: result: $ac_cv_lib_mpipp_MPI_Abort" >&5
echo "${ECHO_T}$ac_cv_lib_mpipp_MPI_Abort" >&6
if test $ac_cv_lib_mpipp_MPI_Abort = yes; then
  HAVE_MPIPP=yes;LIBS="-lmpi++ $LIBS"
fi

    if test X$HAVE_MPIPP = Xno; then
      echo "$as_me:$LINENO: checking for MPI_Abort in -lpmpich++" >&5
echo $ECHO_N "checking for MPI_Abort in -lpmpich++... $ECHO_C" >&6
if test "${ac_cv_lib_pmpichpp_MPI_Abort+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  ac_check_lib_save_LIBS=$LIBS
LIBS="-lpmpich++  $LIBS"
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char MPI_Abort ();
int
main ()
{
MPI_Abort ();
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_lib_pmpichpp_MPI_Abort=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_lib_pmpichpp_MPI_Abort=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
LIBS=$ac_check_lib_save_LIBS
fi
echo "$as_me:$LINENO: result: $ac_cv_lib_pmpichpp_MPI_Abort" >&5
echo "${ECHO_T}$ac_cv_lib_pmpichpp_MPI_Abort" >&6
if test $ac_cv_lib_pmpichpp_MPI_Abort = yes; then
  HAVE_MPIPP=yes;LIBS="-lpmpich++ $LIBS"
fi

    fi
    cat >>confdefs.h <<\_ACEOF
#define HAVE_MPIPP 1
_ACEOF

  fi
  ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu

fi

if test X$HAVE_MPI != Xyes -a $ALWAYS_USE_MPI = yes; then
  { { echo "$as_me:$LINENO: error: --enable-always-use-mpi is set but MPI is not available" >&5
echo "$as_me: error: --enable-always-use-mpi is set but MPI is not available" >&2;}
   { (exit 1); exit 1; }; }
elif test $ALWAYS_USE_MPI = yes; then
  cat >>confdefs.h <<\_ACEOF
#define ALWAYS_USE_MPI 1
_ACEOF

fi



  ac_ext=cc
ac_cpp='$CXXCPP $CPPFLAGS'
ac_compile='$CXX -c $CXXFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CXX -o conftest$ac_exeext $CXXFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_cxx_compiler_gnu

  if test "${ac_cv_header_armci_h+set}" = set; then
  echo "$as_me:$LINENO: checking for armci.h" >&5
echo $ECHO_N "checking for armci.h... $ECHO_C" >&6
if test "${ac_cv_header_armci_h+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
fi
echo "$as_me:$LINENO: result: $ac_cv_header_armci_h" >&5
echo "${ECHO_T}$ac_cv_header_armci_h" >&6
else
  # Is the header compilable?
echo "$as_me:$LINENO: checking armci.h usability" >&5
echo $ECHO_N "checking armci.h usability... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
$ac_includes_default
#include 
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_header_compiler=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_header_compiler=no
fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext
echo "$as_me:$LINENO: result: $ac_header_compiler" >&5
echo "${ECHO_T}$ac_header_compiler" >&6

# Is the header present?
echo "$as_me:$LINENO: checking armci.h presence" >&5
echo $ECHO_N "checking armci.h presence... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include 
_ACEOF
if { (eval echo "$as_me:$LINENO: \"$ac_cpp conftest.$ac_ext\"") >&5
  (eval $ac_cpp conftest.$ac_ext) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } >/dev/null; then
  if test -s conftest.err; then
    ac_cpp_err=$ac_cxx_preproc_warn_flag
    ac_cpp_err=$ac_cpp_err$ac_cxx_werror_flag
  else
    ac_cpp_err=
  fi
else
  ac_cpp_err=yes
fi
if test -z "$ac_cpp_err"; then
  ac_header_preproc=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

  ac_header_preproc=no
fi
rm -f conftest.err conftest.$ac_ext
echo "$as_me:$LINENO: result: $ac_header_preproc" >&5
echo "${ECHO_T}$ac_header_preproc" >&6

# So?  What about this header?
case $ac_header_compiler:$ac_header_preproc:$ac_cxx_preproc_warn_flag in
  yes:no: )
    { echo "$as_me:$LINENO: WARNING: armci.h: accepted by the compiler, rejected by the preprocessor!" >&5
echo "$as_me: WARNING: armci.h: accepted by the compiler, rejected by the preprocessor!" >&2;}
    { echo "$as_me:$LINENO: WARNING: armci.h: proceeding with the compiler's result" >&5
echo "$as_me: WARNING: armci.h: proceeding with the compiler's result" >&2;}
    ac_header_preproc=yes
    ;;
  no:yes:* )
    { echo "$as_me:$LINENO: WARNING: armci.h: present but cannot be compiled" >&5
echo "$as_me: WARNING: armci.h: present but cannot be compiled" >&2;}
    { echo "$as_me:$LINENO: WARNING: armci.h:     check for missing prerequisite headers?" >&5
echo "$as_me: WARNING: armci.h:     check for missing prerequisite headers?" >&2;}
    { echo "$as_me:$LINENO: WARNING: armci.h: see the Autoconf documentation" >&5
echo "$as_me: WARNING: armci.h: see the Autoconf documentation" >&2;}
    { echo "$as_me:$LINENO: WARNING: armci.h:     section \"Present But Cannot Be Compiled\"" >&5
echo "$as_me: WARNING: armci.h:     section \"Present But Cannot Be Compiled\"" >&2;}
    { echo "$as_me:$LINENO: WARNING: armci.h: proceeding with the preprocessor's result" >&5
echo "$as_me: WARNING: armci.h: proceeding with the preprocessor's result" >&2;}
    { echo "$as_me:$LINENO: WARNING: armci.h: in the future, the compiler will take precedence" >&5
echo "$as_me: WARNING: armci.h: in the future, the compiler will take precedence" >&2;}
    (
      cat <<\_ASBOX
## ------------------------------------------ ##
## Report this to the AC_PACKAGE_NAME lists.  ##
## ------------------------------------------ ##
_ASBOX
    ) |
      sed "s/^/$as_me: WARNING:     /" >&2
    ;;
esac
echo "$as_me:$LINENO: checking for armci.h" >&5
echo $ECHO_N "checking for armci.h... $ECHO_C" >&6
if test "${ac_cv_header_armci_h+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  ac_cv_header_armci_h=$ac_header_preproc
fi
echo "$as_me:$LINENO: result: $ac_cv_header_armci_h" >&5
echo "${ECHO_T}$ac_cv_header_armci_h" >&6

fi
if test $ac_cv_header_armci_h = yes; then

    echo "$as_me:$LINENO: checking for ARMCI_Init" >&5
echo $ECHO_N "checking for ARMCI_Init... $ECHO_C" >&6
if test "${ac_cv_func_ARMCI_Init+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
/* Define ARMCI_Init to an innocuous variant, in case  declares ARMCI_Init.
   For example, HP-UX 11i  declares gettimeofday.  */
#define ARMCI_Init innocuous_ARMCI_Init

/* System header to define __stub macros and hopefully few prototypes,
    which can conflict with char ARMCI_Init (); below.
    Prefer  to  if __STDC__ is defined, since
     exists even on freestanding compilers.  */

#ifdef __STDC__
# include 
#else
# include 
#endif

#undef ARMCI_Init

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
{
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char ARMCI_Init ();
/* The GNU C library defines this for functions which it implements
    to always fail with ENOSYS.  Some functions are actually named
    something starting with __ and the normal name is an alias.  */
#if defined (__stub_ARMCI_Init) || defined (__stub___ARMCI_Init)
choke me
#else
char (*f) () = ARMCI_Init;
#endif
#ifdef __cplusplus
}
#endif

int
main ()
{
return f != ARMCI_Init;
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_func_ARMCI_Init=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_func_ARMCI_Init=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
fi
echo "$as_me:$LINENO: result: $ac_cv_func_ARMCI_Init" >&5
echo "${ECHO_T}$ac_cv_func_ARMCI_Init" >&6
if test $ac_cv_func_ARMCI_Init = yes; then
  HAVE_ARMCI=yes
else

      echo "$as_me:$LINENO: checking for ARMCI_Init in -larmci" >&5
echo $ECHO_N "checking for ARMCI_Init in -larmci... $ECHO_C" >&6
if test "${ac_cv_lib_armci_ARMCI_Init+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  ac_check_lib_save_LIBS=$LIBS
LIBS="-larmci  $LIBS"
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char ARMCI_Init ();
int
main ()
{
ARMCI_Init ();
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_lib_armci_ARMCI_Init=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_lib_armci_ARMCI_Init=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
LIBS=$ac_check_lib_save_LIBS
fi
echo "$as_me:$LINENO: result: $ac_cv_lib_armci_ARMCI_Init" >&5
echo "${ECHO_T}$ac_cv_lib_armci_ARMCI_Init" >&6
if test $ac_cv_lib_armci_ARMCI_Init = yes; then
  HAVE_ARMCI=yes;LIBS="-larmci $LIBS"
fi


fi


fi


  ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu


  if test X$HAVE_ARMCI = Xyes; then
    cat >>confdefs.h <<\_ACEOF
#define HAVE_ARMCI 1
_ACEOF

  fi

if test $DEFAULT_PARALLEL = mtmpi -a X$HAVE_MPI != Xyes; then
  { { echo "$as_me:$LINENO: error: --with-default-parallel=mtmpi but MPI not available" >&5
echo "$as_me: error: --with-default-parallel=mtmpi but MPI not available" >&2;}
   { (exit 1); exit 1; }; }
fi
if test $DEFAULT_PARALLEL = armcimpi -a X$HAVE_MPI != Xyes; then
  { { echo "$as_me:$LINENO: error: --with-default-parallel=armcimpi but MPI not available" >&5
echo "$as_me: error: --with-default-parallel=armcimpi but MPI not available" >&2;}
   { (exit 1); exit 1; }; }
fi
if test $DEFAULT_PARALLEL = armcimpi -a X$HAVE_ARMCI != Xyes; then
  { { echo "$as_me:$LINENO: error: --with-default-parallel=armcimpi but ARMCI not available" >&5
echo "$as_me: error: --with-default-parallel=armcimpi but ARMCI not available" >&2;}
   { (exit 1); exit 1; }; }
fi










echo "$as_me:$LINENO: checking for ANSI C header files" >&5
echo $ECHO_N "checking for ANSI C header files... $ECHO_C" >&6
if test "${ac_cv_header_stdc+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include 
#include 
#include 
#include 

int
main ()
{

  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_header_stdc=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_header_stdc=no
fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext

if test $ac_cv_header_stdc = yes; then
  # SunOS 4.x string.h does not declare mem*, contrary to ANSI.
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include 

_ACEOF
if (eval "$ac_cpp conftest.$ac_ext") 2>&5 |
  $EGREP "memchr" >/dev/null 2>&1; then
  :
else
  ac_cv_header_stdc=no
fi
rm -f conftest*

fi

if test $ac_cv_header_stdc = yes; then
  # ISC 2.0.2 stdlib.h does not declare free, contrary to ANSI.
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include 

_ACEOF
if (eval "$ac_cpp conftest.$ac_ext") 2>&5 |
  $EGREP "free" >/dev/null 2>&1; then
  :
else
  ac_cv_header_stdc=no
fi
rm -f conftest*

fi

if test $ac_cv_header_stdc = yes; then
  # /bin/cc in Irix-4.0.5 gets non-ANSI ctype macros unless using -ansi.
  if test "$cross_compiling" = yes; then
  :
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include 
#if ((' ' & 0x0FF) == 0x020)
# define ISLOWER(c) ('a' <= (c) && (c) <= 'z')
# define TOUPPER(c) (ISLOWER(c) ? 'A' + ((c) - 'a') : (c))
#else
# define ISLOWER(c) \
		   (('a' <= (c) && (c) <= 'i') \
		     || ('j' <= (c) && (c) <= 'r') \
		     || ('s' <= (c) && (c) <= 'z'))
# define TOUPPER(c) (ISLOWER(c) ? ((c) | 0x40) : (c))
#endif

#define XOR(e, f) (((e) && !(f)) || (!(e) && (f)))
int
main ()
{
  int i;
  for (i = 0; i < 256; i++)
    if (XOR (islower (i), ISLOWER (i))
	|| toupper (i) != TOUPPER (i))
      exit(2);
  exit (0);
}
_ACEOF
rm -f conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } && { ac_try='./conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  :
else
  echo "$as_me: program exited with status $ac_status" >&5
echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

( exit $ac_status )
ac_cv_header_stdc=no
fi
rm -f core *.core gmon.out bb.out conftest$ac_exeext conftest.$ac_objext conftest.$ac_ext
fi
fi
fi
echo "$as_me:$LINENO: result: $ac_cv_header_stdc" >&5
echo "${ECHO_T}$ac_cv_header_stdc" >&6
if test $ac_cv_header_stdc = yes; then

cat >>confdefs.h <<\_ACEOF
#define STDC_HEADERS 1
_ACEOF

fi







for ac_header in fcntl.h limits.h sys/ioctl.h sys/time.h unistd.h pwd.h
do
as_ac_Header=`echo "ac_cv_header_$ac_header" | $as_tr_sh`
if eval "test \"\${$as_ac_Header+set}\" = set"; then
  echo "$as_me:$LINENO: checking for $ac_header" >&5
echo $ECHO_N "checking for $ac_header... $ECHO_C" >&6
if eval "test \"\${$as_ac_Header+set}\" = set"; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
fi
echo "$as_me:$LINENO: result: `eval echo '${'$as_ac_Header'}'`" >&5
echo "${ECHO_T}`eval echo '${'$as_ac_Header'}'`" >&6
else
  # Is the header compilable?
echo "$as_me:$LINENO: checking $ac_header usability" >&5
echo $ECHO_N "checking $ac_header usability... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
$ac_includes_default
#include <$ac_header>
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_header_compiler=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_header_compiler=no
fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext
echo "$as_me:$LINENO: result: $ac_header_compiler" >&5
echo "${ECHO_T}$ac_header_compiler" >&6

# Is the header present?
echo "$as_me:$LINENO: checking $ac_header presence" >&5
echo $ECHO_N "checking $ac_header presence... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include <$ac_header>
_ACEOF
if { (eval echo "$as_me:$LINENO: \"$ac_cpp conftest.$ac_ext\"") >&5
  (eval $ac_cpp conftest.$ac_ext) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } >/dev/null; then
  if test -s conftest.err; then
    ac_cpp_err=$ac_c_preproc_warn_flag
    ac_cpp_err=$ac_cpp_err$ac_c_werror_flag
  else
    ac_cpp_err=
  fi
else
  ac_cpp_err=yes
fi
if test -z "$ac_cpp_err"; then
  ac_header_preproc=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

  ac_header_preproc=no
fi
rm -f conftest.err conftest.$ac_ext
echo "$as_me:$LINENO: result: $ac_header_preproc" >&5
echo "${ECHO_T}$ac_header_preproc" >&6

# So?  What about this header?
case $ac_header_compiler:$ac_header_preproc:$ac_c_preproc_warn_flag in
  yes:no: )
    { echo "$as_me:$LINENO: WARNING: $ac_header: accepted by the compiler, rejected by the preprocessor!" >&5
echo "$as_me: WARNING: $ac_header: accepted by the compiler, rejected by the preprocessor!" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: proceeding with the compiler's result" >&5
echo "$as_me: WARNING: $ac_header: proceeding with the compiler's result" >&2;}
    ac_header_preproc=yes
    ;;
  no:yes:* )
    { echo "$as_me:$LINENO: WARNING: $ac_header: present but cannot be compiled" >&5
echo "$as_me: WARNING: $ac_header: present but cannot be compiled" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header:     check for missing prerequisite headers?" >&5
echo "$as_me: WARNING: $ac_header:     check for missing prerequisite headers?" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: see the Autoconf documentation" >&5
echo "$as_me: WARNING: $ac_header: see the Autoconf documentation" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header:     section \"Present But Cannot Be Compiled\"" >&5
echo "$as_me: WARNING: $ac_header:     section \"Present But Cannot Be Compiled\"" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: proceeding with the preprocessor's result" >&5
echo "$as_me: WARNING: $ac_header: proceeding with the preprocessor's result" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: in the future, the compiler will take precedence" >&5
echo "$as_me: WARNING: $ac_header: in the future, the compiler will take precedence" >&2;}
    (
      cat <<\_ASBOX
## ------------------------------------------ ##
## Report this to the AC_PACKAGE_NAME lists.  ##
## ------------------------------------------ ##
_ASBOX
    ) |
      sed "s/^/$as_me: WARNING:     /" >&2
    ;;
esac
echo "$as_me:$LINENO: checking for $ac_header" >&5
echo $ECHO_N "checking for $ac_header... $ECHO_C" >&6
if eval "test \"\${$as_ac_Header+set}\" = set"; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  eval "$as_ac_Header=\$ac_header_preproc"
fi
echo "$as_me:$LINENO: result: `eval echo '${'$as_ac_Header'}'`" >&5
echo "${ECHO_T}`eval echo '${'$as_ac_Header'}'`" >&6

fi
if test `eval echo '${'$as_ac_Header'}'` = yes; then
  cat >>confdefs.h <<_ACEOF
#define `echo "HAVE_$ac_header" | $as_tr_cpp` 1
_ACEOF

fi

done






for ac_header in sys/times.h sys/resource.h time.h machine/fpu.h asm/fpu.h
do
as_ac_Header=`echo "ac_cv_header_$ac_header" | $as_tr_sh`
if eval "test \"\${$as_ac_Header+set}\" = set"; then
  echo "$as_me:$LINENO: checking for $ac_header" >&5
echo $ECHO_N "checking for $ac_header... $ECHO_C" >&6
if eval "test \"\${$as_ac_Header+set}\" = set"; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
fi
echo "$as_me:$LINENO: result: `eval echo '${'$as_ac_Header'}'`" >&5
echo "${ECHO_T}`eval echo '${'$as_ac_Header'}'`" >&6
else
  # Is the header compilable?
echo "$as_me:$LINENO: checking $ac_header usability" >&5
echo $ECHO_N "checking $ac_header usability... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
$ac_includes_default
#include <$ac_header>
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_header_compiler=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_header_compiler=no
fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext
echo "$as_me:$LINENO: result: $ac_header_compiler" >&5
echo "${ECHO_T}$ac_header_compiler" >&6

# Is the header present?
echo "$as_me:$LINENO: checking $ac_header presence" >&5
echo $ECHO_N "checking $ac_header presence... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include <$ac_header>
_ACEOF
if { (eval echo "$as_me:$LINENO: \"$ac_cpp conftest.$ac_ext\"") >&5
  (eval $ac_cpp conftest.$ac_ext) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } >/dev/null; then
  if test -s conftest.err; then
    ac_cpp_err=$ac_c_preproc_warn_flag
    ac_cpp_err=$ac_cpp_err$ac_c_werror_flag
  else
    ac_cpp_err=
  fi
else
  ac_cpp_err=yes
fi
if test -z "$ac_cpp_err"; then
  ac_header_preproc=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

  ac_header_preproc=no
fi
rm -f conftest.err conftest.$ac_ext
echo "$as_me:$LINENO: result: $ac_header_preproc" >&5
echo "${ECHO_T}$ac_header_preproc" >&6

# So?  What about this header?
case $ac_header_compiler:$ac_header_preproc:$ac_c_preproc_warn_flag in
  yes:no: )
    { echo "$as_me:$LINENO: WARNING: $ac_header: accepted by the compiler, rejected by the preprocessor!" >&5
echo "$as_me: WARNING: $ac_header: accepted by the compiler, rejected by the preprocessor!" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: proceeding with the compiler's result" >&5
echo "$as_me: WARNING: $ac_header: proceeding with the compiler's result" >&2;}
    ac_header_preproc=yes
    ;;
  no:yes:* )
    { echo "$as_me:$LINENO: WARNING: $ac_header: present but cannot be compiled" >&5
echo "$as_me: WARNING: $ac_header: present but cannot be compiled" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header:     check for missing prerequisite headers?" >&5
echo "$as_me: WARNING: $ac_header:     check for missing prerequisite headers?" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: see the Autoconf documentation" >&5
echo "$as_me: WARNING: $ac_header: see the Autoconf documentation" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header:     section \"Present But Cannot Be Compiled\"" >&5
echo "$as_me: WARNING: $ac_header:     section \"Present But Cannot Be Compiled\"" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: proceeding with the preprocessor's result" >&5
echo "$as_me: WARNING: $ac_header: proceeding with the preprocessor's result" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: in the future, the compiler will take precedence" >&5
echo "$as_me: WARNING: $ac_header: in the future, the compiler will take precedence" >&2;}
    (
      cat <<\_ASBOX
## ------------------------------------------ ##
## Report this to the AC_PACKAGE_NAME lists.  ##
## ------------------------------------------ ##
_ASBOX
    ) |
      sed "s/^/$as_me: WARNING:     /" >&2
    ;;
esac
echo "$as_me:$LINENO: checking for $ac_header" >&5
echo $ECHO_N "checking for $ac_header... $ECHO_C" >&6
if eval "test \"\${$as_ac_Header+set}\" = set"; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  eval "$as_ac_Header=\$ac_header_preproc"
fi
echo "$as_me:$LINENO: result: `eval echo '${'$as_ac_Header'}'`" >&5
echo "${ECHO_T}`eval echo '${'$as_ac_Header'}'`" >&6

fi
if test `eval echo '${'$as_ac_Header'}'` = yes; then
  cat >>confdefs.h <<_ACEOF
#define `echo "HAVE_$ac_header" | $as_tr_cpp` 1
_ACEOF

fi

done






for ac_header in termios.h sys/stat.h sys/types.h dlfcn.h stdint.h
do
as_ac_Header=`echo "ac_cv_header_$ac_header" | $as_tr_sh`
if eval "test \"\${$as_ac_Header+set}\" = set"; then
  echo "$as_me:$LINENO: checking for $ac_header" >&5
echo $ECHO_N "checking for $ac_header... $ECHO_C" >&6
if eval "test \"\${$as_ac_Header+set}\" = set"; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
fi
echo "$as_me:$LINENO: result: `eval echo '${'$as_ac_Header'}'`" >&5
echo "${ECHO_T}`eval echo '${'$as_ac_Header'}'`" >&6
else
  # Is the header compilable?
echo "$as_me:$LINENO: checking $ac_header usability" >&5
echo $ECHO_N "checking $ac_header usability... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
$ac_includes_default
#include <$ac_header>
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_header_compiler=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_header_compiler=no
fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext
echo "$as_me:$LINENO: result: $ac_header_compiler" >&5
echo "${ECHO_T}$ac_header_compiler" >&6

# Is the header present?
echo "$as_me:$LINENO: checking $ac_header presence" >&5
echo $ECHO_N "checking $ac_header presence... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include <$ac_header>
_ACEOF
if { (eval echo "$as_me:$LINENO: \"$ac_cpp conftest.$ac_ext\"") >&5
  (eval $ac_cpp conftest.$ac_ext) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } >/dev/null; then
  if test -s conftest.err; then
    ac_cpp_err=$ac_c_preproc_warn_flag
    ac_cpp_err=$ac_cpp_err$ac_c_werror_flag
  else
    ac_cpp_err=
  fi
else
  ac_cpp_err=yes
fi
if test -z "$ac_cpp_err"; then
  ac_header_preproc=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

  ac_header_preproc=no
fi
rm -f conftest.err conftest.$ac_ext
echo "$as_me:$LINENO: result: $ac_header_preproc" >&5
echo "${ECHO_T}$ac_header_preproc" >&6

# So?  What about this header?
case $ac_header_compiler:$ac_header_preproc:$ac_c_preproc_warn_flag in
  yes:no: )
    { echo "$as_me:$LINENO: WARNING: $ac_header: accepted by the compiler, rejected by the preprocessor!" >&5
echo "$as_me: WARNING: $ac_header: accepted by the compiler, rejected by the preprocessor!" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: proceeding with the compiler's result" >&5
echo "$as_me: WARNING: $ac_header: proceeding with the compiler's result" >&2;}
    ac_header_preproc=yes
    ;;
  no:yes:* )
    { echo "$as_me:$LINENO: WARNING: $ac_header: present but cannot be compiled" >&5
echo "$as_me: WARNING: $ac_header: present but cannot be compiled" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header:     check for missing prerequisite headers?" >&5
echo "$as_me: WARNING: $ac_header:     check for missing prerequisite headers?" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: see the Autoconf documentation" >&5
echo "$as_me: WARNING: $ac_header: see the Autoconf documentation" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header:     section \"Present But Cannot Be Compiled\"" >&5
echo "$as_me: WARNING: $ac_header:     section \"Present But Cannot Be Compiled\"" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: proceeding with the preprocessor's result" >&5
echo "$as_me: WARNING: $ac_header: proceeding with the preprocessor's result" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: in the future, the compiler will take precedence" >&5
echo "$as_me: WARNING: $ac_header: in the future, the compiler will take precedence" >&2;}
    (
      cat <<\_ASBOX
## ------------------------------------------ ##
## Report this to the AC_PACKAGE_NAME lists.  ##
## ------------------------------------------ ##
_ASBOX
    ) |
      sed "s/^/$as_me: WARNING:     /" >&2
    ;;
esac
echo "$as_me:$LINENO: checking for $ac_header" >&5
echo $ECHO_N "checking for $ac_header... $ECHO_C" >&6
if eval "test \"\${$as_ac_Header+set}\" = set"; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  eval "$as_ac_Header=\$ac_header_preproc"
fi
echo "$as_me:$LINENO: result: `eval echo '${'$as_ac_Header'}'`" >&5
echo "${ECHO_T}`eval echo '${'$as_ac_Header'}'`" >&6

fi
if test `eval echo '${'$as_ac_Header'}'` = yes; then
  cat >>confdefs.h <<_ACEOF
#define `echo "HAVE_$ac_header" | $as_tr_cpp` 1
_ACEOF

fi

done


echo "$as_me:$LINENO: checking for an ANSI C-conforming const" >&5
echo $ECHO_N "checking for an ANSI C-conforming const... $ECHO_C" >&6
if test "${ac_cv_c_const+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */

int
main ()
{
/* FIXME: Include the comments suggested by Paul. */
#ifndef __cplusplus
  /* Ultrix mips cc rejects this.  */
  typedef int charset[2];
  const charset x;
  /* SunOS 4.1.1 cc rejects this.  */
  char const *const *ccp;
  char **p;
  /* NEC SVR4.0.2 mips cc rejects this.  */
  struct point {int x, y;};
  static struct point const zero = {0,0};
  /* AIX XL C 1.02.0.0 rejects this.
     It does not let you subtract one const X* pointer from another in
     an arm of an if-expression whose if-part is not a constant
     expression */
  const char *g = "string";
  ccp = &g + (g ? g-g : 0);
  /* HPUX 7.0 cc rejects these. */
  ++ccp;
  p = (char**) ccp;
  ccp = (char const *const *) p;
  { /* SCO 3.2v4 cc rejects this.  */
    char *t;
    char const *s = 0 ? (char *) 0 : (char const *) 0;

    *t++ = 0;
  }
  { /* Someone thinks the Sun supposedly-ANSI compiler will reject this.  */
    int x[] = {25, 17};
    const int *foo = &x[0];
    ++foo;
  }
  { /* Sun SC1.0 ANSI compiler rejects this -- but not the above. */
    typedef const int *iptr;
    iptr p = 0;
    ++p;
  }
  { /* AIX XL C 1.02.0.0 rejects this saying
       "k.c", line 2.27: 1506-025 (S) Operand must be a modifiable lvalue. */
    struct s { int j; const int *ap[3]; };
    struct s *b; b->j = 5;
  }
  { /* ULTRIX-32 V3.1 (Rev 9) vcc rejects this */
    const int foo = 10;
  }
#endif

  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_c_const=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_c_const=no
fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext
fi
echo "$as_me:$LINENO: result: $ac_cv_c_const" >&5
echo "${ECHO_T}$ac_cv_c_const" >&6
if test $ac_cv_c_const = no; then

cat >>confdefs.h <<\_ACEOF
#define const
_ACEOF

fi

echo "$as_me:$LINENO: checking for size_t" >&5
echo $ECHO_N "checking for size_t... $ECHO_C" >&6
if test "${ac_cv_type_size_t+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
$ac_includes_default
int
main ()
{
if ((size_t *) 0)
  return 0;
if (sizeof (size_t))
  return 0;
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_type_size_t=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_type_size_t=no
fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext
fi
echo "$as_me:$LINENO: result: $ac_cv_type_size_t" >&5
echo "${ECHO_T}$ac_cv_type_size_t" >&6
if test $ac_cv_type_size_t = yes; then
  :
else

cat >>confdefs.h <<_ACEOF
#define size_t unsigned
_ACEOF

fi

echo "$as_me:$LINENO: checking whether struct tm is in sys/time.h or time.h" >&5
echo $ECHO_N "checking whether struct tm is in sys/time.h or time.h... $ECHO_C" >&6
if test "${ac_cv_struct_tm+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include 
#include 

int
main ()
{
struct tm *tp; tp->tm_sec;
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_struct_tm=time.h
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_struct_tm=sys/time.h
fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext
fi
echo "$as_me:$LINENO: result: $ac_cv_struct_tm" >&5
echo "${ECHO_T}$ac_cv_struct_tm" >&6
if test $ac_cv_struct_tm = sys/time.h; then

cat >>confdefs.h <<\_ACEOF
#define TM_IN_SYS_TIME 1
_ACEOF

fi


echo "$as_me:$LINENO: checking return type of signal handlers" >&5
echo $ECHO_N "checking return type of signal handlers... $ECHO_C" >&6
if test "${ac_cv_type_signal+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include 
#include 
#ifdef signal
# undef signal
#endif
#ifdef __cplusplus
extern "C" void (*signal (int, void (*)(int)))(int);
#else
void (*signal ()) ();
#endif

int
main ()
{
int i;
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_type_signal=void
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_type_signal=int
fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext
fi
echo "$as_me:$LINENO: result: $ac_cv_type_signal" >&5
echo "${ECHO_T}$ac_cv_type_signal" >&6

cat >>confdefs.h <<_ACEOF
#define RETSIGTYPE $ac_cv_type_signal
_ACEOF



for ac_func in vprintf
do
as_ac_var=`echo "ac_cv_func_$ac_func" | $as_tr_sh`
echo "$as_me:$LINENO: checking for $ac_func" >&5
echo $ECHO_N "checking for $ac_func... $ECHO_C" >&6
if eval "test \"\${$as_ac_var+set}\" = set"; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
/* Define $ac_func to an innocuous variant, in case  declares $ac_func.
   For example, HP-UX 11i  declares gettimeofday.  */
#define $ac_func innocuous_$ac_func

/* System header to define __stub macros and hopefully few prototypes,
    which can conflict with char $ac_func (); below.
    Prefer  to  if __STDC__ is defined, since
     exists even on freestanding compilers.  */

#ifdef __STDC__
# include 
#else
# include 
#endif

#undef $ac_func

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
{
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char $ac_func ();
/* The GNU C library defines this for functions which it implements
    to always fail with ENOSYS.  Some functions are actually named
    something starting with __ and the normal name is an alias.  */
#if defined (__stub_$ac_func) || defined (__stub___$ac_func)
choke me
#else
char (*f) () = $ac_func;
#endif
#ifdef __cplusplus
}
#endif

int
main ()
{
return f != $ac_func;
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  eval "$as_ac_var=yes"
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

eval "$as_ac_var=no"
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
fi
echo "$as_me:$LINENO: result: `eval echo '${'$as_ac_var'}'`" >&5
echo "${ECHO_T}`eval echo '${'$as_ac_var'}'`" >&6
if test `eval echo '${'$as_ac_var'}'` = yes; then
  cat >>confdefs.h <<_ACEOF
#define `echo "HAVE_$ac_func" | $as_tr_cpp` 1
_ACEOF

echo "$as_me:$LINENO: checking for _doprnt" >&5
echo $ECHO_N "checking for _doprnt... $ECHO_C" >&6
if test "${ac_cv_func__doprnt+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
/* Define _doprnt to an innocuous variant, in case  declares _doprnt.
   For example, HP-UX 11i  declares gettimeofday.  */
#define _doprnt innocuous__doprnt

/* System header to define __stub macros and hopefully few prototypes,
    which can conflict with char _doprnt (); below.
    Prefer  to  if __STDC__ is defined, since
     exists even on freestanding compilers.  */

#ifdef __STDC__
# include 
#else
# include 
#endif

#undef _doprnt

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
{
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char _doprnt ();
/* The GNU C library defines this for functions which it implements
    to always fail with ENOSYS.  Some functions are actually named
    something starting with __ and the normal name is an alias.  */
#if defined (__stub__doprnt) || defined (__stub____doprnt)
choke me
#else
char (*f) () = _doprnt;
#endif
#ifdef __cplusplus
}
#endif

int
main ()
{
return f != _doprnt;
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_func__doprnt=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_func__doprnt=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
fi
echo "$as_me:$LINENO: result: $ac_cv_func__doprnt" >&5
echo "${ECHO_T}$ac_cv_func__doprnt" >&6
if test $ac_cv_func__doprnt = yes; then

cat >>confdefs.h <<\_ACEOF
#define HAVE_DOPRNT 1
_ACEOF

fi

fi
done








for ac_func in strerror sigfillset signal system getpwuid geteuid
do
as_ac_var=`echo "ac_cv_func_$ac_func" | $as_tr_sh`
echo "$as_me:$LINENO: checking for $ac_func" >&5
echo $ECHO_N "checking for $ac_func... $ECHO_C" >&6
if eval "test \"\${$as_ac_var+set}\" = set"; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
/* Define $ac_func to an innocuous variant, in case  declares $ac_func.
   For example, HP-UX 11i  declares gettimeofday.  */
#define $ac_func innocuous_$ac_func

/* System header to define __stub macros and hopefully few prototypes,
    which can conflict with char $ac_func (); below.
    Prefer  to  if __STDC__ is defined, since
     exists even on freestanding compilers.  */

#ifdef __STDC__
# include 
#else
# include 
#endif

#undef $ac_func

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
{
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char $ac_func ();
/* The GNU C library defines this for functions which it implements
    to always fail with ENOSYS.  Some functions are actually named
    something starting with __ and the normal name is an alias.  */
#if defined (__stub_$ac_func) || defined (__stub___$ac_func)
choke me
#else
char (*f) () = $ac_func;
#endif
#ifdef __cplusplus
}
#endif

int
main ()
{
return f != $ac_func;
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  eval "$as_ac_var=yes"
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

eval "$as_ac_var=no"
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
fi
echo "$as_me:$LINENO: result: `eval echo '${'$as_ac_var'}'`" >&5
echo "${ECHO_T}`eval echo '${'$as_ac_var'}'`" >&6
if test `eval echo '${'$as_ac_var'}'` = yes; then
  cat >>confdefs.h <<_ACEOF
#define `echo "HAVE_$ac_func" | $as_tr_cpp` 1
_ACEOF

fi
done




for ac_func in gethostname time ctime
do
as_ac_var=`echo "ac_cv_func_$ac_func" | $as_tr_sh`
echo "$as_me:$LINENO: checking for $ac_func" >&5
echo $ECHO_N "checking for $ac_func... $ECHO_C" >&6
if eval "test \"\${$as_ac_var+set}\" = set"; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
/* Define $ac_func to an innocuous variant, in case  declares $ac_func.
   For example, HP-UX 11i  declares gettimeofday.  */
#define $ac_func innocuous_$ac_func

/* System header to define __stub macros and hopefully few prototypes,
    which can conflict with char $ac_func (); below.
    Prefer  to  if __STDC__ is defined, since
     exists even on freestanding compilers.  */

#ifdef __STDC__
# include 
#else
# include 
#endif

#undef $ac_func

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
{
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char $ac_func ();
/* The GNU C library defines this for functions which it implements
    to always fail with ENOSYS.  Some functions are actually named
    something starting with __ and the normal name is an alias.  */
#if defined (__stub_$ac_func) || defined (__stub___$ac_func)
choke me
#else
char (*f) () = $ac_func;
#endif
#ifdef __cplusplus
}
#endif

int
main ()
{
return f != $ac_func;
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  eval "$as_ac_var=yes"
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

eval "$as_ac_var=no"
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
fi
echo "$as_me:$LINENO: result: `eval echo '${'$as_ac_var'}'`" >&5
echo "${ECHO_T}`eval echo '${'$as_ac_var'}'`" >&6
if test `eval echo '${'$as_ac_var'}'` = yes; then
  cat >>confdefs.h <<_ACEOF
#define `echo "HAVE_$ac_func" | $as_tr_cpp` 1
_ACEOF

fi
done



for ac_func in setrlimit setenv
do
as_ac_var=`echo "ac_cv_func_$ac_func" | $as_tr_sh`
echo "$as_me:$LINENO: checking for $ac_func" >&5
echo $ECHO_N "checking for $ac_func... $ECHO_C" >&6
if eval "test \"\${$as_ac_var+set}\" = set"; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
/* Define $ac_func to an innocuous variant, in case  declares $ac_func.
   For example, HP-UX 11i  declares gettimeofday.  */
#define $ac_func innocuous_$ac_func

/* System header to define __stub macros and hopefully few prototypes,
    which can conflict with char $ac_func (); below.
    Prefer  to  if __STDC__ is defined, since
     exists even on freestanding compilers.  */

#ifdef __STDC__
# include 
#else
# include 
#endif

#undef $ac_func

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
{
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char $ac_func ();
/* The GNU C library defines this for functions which it implements
    to always fail with ENOSYS.  Some functions are actually named
    something starting with __ and the normal name is an alias.  */
#if defined (__stub_$ac_func) || defined (__stub___$ac_func)
choke me
#else
char (*f) () = $ac_func;
#endif
#ifdef __cplusplus
}
#endif

int
main ()
{
return f != $ac_func;
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  eval "$as_ac_var=yes"
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

eval "$as_ac_var=no"
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
fi
echo "$as_me:$LINENO: result: `eval echo '${'$as_ac_var'}'`" >&5
echo "${ECHO_T}`eval echo '${'$as_ac_var'}'`" >&6
if test `eval echo '${'$as_ac_var'}'` = yes; then
  cat >>confdefs.h <<_ACEOF
#define `echo "HAVE_$ac_func" | $as_tr_cpp` 1
_ACEOF

fi
done




ac_ext=cc
ac_cpp='$CXXCPP $CPPFLAGS'
ac_compile='$CXX -c $CXXFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CXX -o conftest$ac_exeext $CXXFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_cxx_compiler_gnu

echo "$as_me:$LINENO: checking isnan and iostream" >&5
echo $ECHO_N "checking isnan and iostream... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF

  #include 
  #include 
  int main(int,char**) { isnan(1.0); return 0; }

_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  cat >>confdefs.h <<\_ACEOF
#define HAVE_ISNAN 1
_ACEOF

  echo "$as_me:$LINENO: result: yes" >&5
echo "${ECHO_T}yes" >&6
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6

fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu




for ac_header in fenv.h
do
as_ac_Header=`echo "ac_cv_header_$ac_header" | $as_tr_sh`
if eval "test \"\${$as_ac_Header+set}\" = set"; then
  echo "$as_me:$LINENO: checking for $ac_header" >&5
echo $ECHO_N "checking for $ac_header... $ECHO_C" >&6
if eval "test \"\${$as_ac_Header+set}\" = set"; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
fi
echo "$as_me:$LINENO: result: `eval echo '${'$as_ac_Header'}'`" >&5
echo "${ECHO_T}`eval echo '${'$as_ac_Header'}'`" >&6
else
  # Is the header compilable?
echo "$as_me:$LINENO: checking $ac_header usability" >&5
echo $ECHO_N "checking $ac_header usability... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
$ac_includes_default
#include <$ac_header>
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_header_compiler=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_header_compiler=no
fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext
echo "$as_me:$LINENO: result: $ac_header_compiler" >&5
echo "${ECHO_T}$ac_header_compiler" >&6

# Is the header present?
echo "$as_me:$LINENO: checking $ac_header presence" >&5
echo $ECHO_N "checking $ac_header presence... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include <$ac_header>
_ACEOF
if { (eval echo "$as_me:$LINENO: \"$ac_cpp conftest.$ac_ext\"") >&5
  (eval $ac_cpp conftest.$ac_ext) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } >/dev/null; then
  if test -s conftest.err; then
    ac_cpp_err=$ac_c_preproc_warn_flag
    ac_cpp_err=$ac_cpp_err$ac_c_werror_flag
  else
    ac_cpp_err=
  fi
else
  ac_cpp_err=yes
fi
if test -z "$ac_cpp_err"; then
  ac_header_preproc=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

  ac_header_preproc=no
fi
rm -f conftest.err conftest.$ac_ext
echo "$as_me:$LINENO: result: $ac_header_preproc" >&5
echo "${ECHO_T}$ac_header_preproc" >&6

# So?  What about this header?
case $ac_header_compiler:$ac_header_preproc:$ac_c_preproc_warn_flag in
  yes:no: )
    { echo "$as_me:$LINENO: WARNING: $ac_header: accepted by the compiler, rejected by the preprocessor!" >&5
echo "$as_me: WARNING: $ac_header: accepted by the compiler, rejected by the preprocessor!" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: proceeding with the compiler's result" >&5
echo "$as_me: WARNING: $ac_header: proceeding with the compiler's result" >&2;}
    ac_header_preproc=yes
    ;;
  no:yes:* )
    { echo "$as_me:$LINENO: WARNING: $ac_header: present but cannot be compiled" >&5
echo "$as_me: WARNING: $ac_header: present but cannot be compiled" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header:     check for missing prerequisite headers?" >&5
echo "$as_me: WARNING: $ac_header:     check for missing prerequisite headers?" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: see the Autoconf documentation" >&5
echo "$as_me: WARNING: $ac_header: see the Autoconf documentation" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header:     section \"Present But Cannot Be Compiled\"" >&5
echo "$as_me: WARNING: $ac_header:     section \"Present But Cannot Be Compiled\"" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: proceeding with the preprocessor's result" >&5
echo "$as_me: WARNING: $ac_header: proceeding with the preprocessor's result" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: in the future, the compiler will take precedence" >&5
echo "$as_me: WARNING: $ac_header: in the future, the compiler will take precedence" >&2;}
    (
      cat <<\_ASBOX
## ------------------------------------------ ##
## Report this to the AC_PACKAGE_NAME lists.  ##
## ------------------------------------------ ##
_ASBOX
    ) |
      sed "s/^/$as_me: WARNING:     /" >&2
    ;;
esac
echo "$as_me:$LINENO: checking for $ac_header" >&5
echo $ECHO_N "checking for $ac_header... $ECHO_C" >&6
if eval "test \"\${$as_ac_Header+set}\" = set"; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  eval "$as_ac_Header=\$ac_header_preproc"
fi
echo "$as_me:$LINENO: result: `eval echo '${'$as_ac_Header'}'`" >&5
echo "${ECHO_T}`eval echo '${'$as_ac_Header'}'`" >&6

fi
if test `eval echo '${'$as_ac_Header'}'` = yes; then
  cat >>confdefs.h <<_ACEOF
#define `echo "HAVE_$ac_header" | $as_tr_cpp` 1
_ACEOF

fi

done



for ac_func in feenableexcept fedisableexcept
do
as_ac_var=`echo "ac_cv_func_$ac_func" | $as_tr_sh`
echo "$as_me:$LINENO: checking for $ac_func" >&5
echo $ECHO_N "checking for $ac_func... $ECHO_C" >&6
if eval "test \"\${$as_ac_var+set}\" = set"; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
/* Define $ac_func to an innocuous variant, in case  declares $ac_func.
   For example, HP-UX 11i  declares gettimeofday.  */
#define $ac_func innocuous_$ac_func

/* System header to define __stub macros and hopefully few prototypes,
    which can conflict with char $ac_func (); below.
    Prefer  to  if __STDC__ is defined, since
     exists even on freestanding compilers.  */

#ifdef __STDC__
# include 
#else
# include 
#endif

#undef $ac_func

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
{
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char $ac_func ();
/* The GNU C library defines this for functions which it implements
    to always fail with ENOSYS.  Some functions are actually named
    something starting with __ and the normal name is an alias.  */
#if defined (__stub_$ac_func) || defined (__stub___$ac_func)
choke me
#else
char (*f) () = $ac_func;
#endif
#ifdef __cplusplus
}
#endif

int
main ()
{
return f != $ac_func;
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  eval "$as_ac_var=yes"
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

eval "$as_ac_var=no"
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
fi
echo "$as_me:$LINENO: result: `eval echo '${'$as_ac_var'}'`" >&5
echo "${ECHO_T}`eval echo '${'$as_ac_var'}'`" >&6
if test `eval echo '${'$as_ac_var'}'` = yes; then
  cat >>confdefs.h <<_ACEOF
#define `echo "HAVE_$ac_func" | $as_tr_cpp` 1
_ACEOF

fi
done




ac_ext=cc
ac_cpp='$CXXCPP $CPPFLAGS'
ac_compile='$CXX -c $CXXFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CXX -o conftest$ac_exeext $CXXFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_cxx_compiler_gnu

echo "$as_me:$LINENO: checking fchdir" >&5
echo $ECHO_N "checking fchdir... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include 
int
main ()
{

fchdir(0);

  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  HAVE_FCHDIR=yes
cat >>confdefs.h <<\_ACEOF
#define HAVE_FCHDIR 1
_ACEOF

echo "$as_me:$LINENO: result: yes" >&5
echo "${ECHO_T}yes" >&6
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5


echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
HAVE_FCHDIR=no

fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext
ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu






ac_ext=cc
ac_cpp='$CXXCPP $CPPFLAGS'
ac_compile='$CXX -c $CXXFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CXX -o conftest$ac_exeext $CXXFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_cxx_compiler_gnu

echo "$as_me:$LINENO: checking ios::fmtflags" >&5
echo $ECHO_N "checking ios::fmtflags... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include <$iostream>
int
main ()
{

$NAMESPACE_STD ios::fmtflags flags;

  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  HAVE_IOS_FMTFLAGS=yes
cat >>confdefs.h <<\_ACEOF
#define HAVE_IOS_FMTFLAGS 1
_ACEOF

echo "$as_me:$LINENO: result: yes" >&5
echo "${ECHO_T}yes" >&6
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5


echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
HAVE_IOS_FMTFLAGS=no

fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext
ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu




if test X"$LONGLONG" = Xyes; then


ac_ext=cc
ac_cpp='$CXXCPP $CPPFLAGS'
ac_compile='$CXX -c $CXXFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CXX -o conftest$ac_exeext $CXXFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_cxx_compiler_gnu

echo "$as_me:$LINENO: checking long long" >&5
echo $ECHO_N "checking long long... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */

int
main ()
{

long long i;

  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  cat >>confdefs.h <<\_ACEOF
#define HAVE_LONG_LONG 1
_ACEOF

echo "$as_me:$LINENO: result: yes" >&5
echo "${ECHO_T}yes" >&6
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5


echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6

fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext
ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu

fi




ac_ext=cc
ac_cpp='$CXXCPP $CPPFLAGS'
ac_compile='$CXX -c $CXXFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CXX -o conftest$ac_exeext $CXXFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_cxx_compiler_gnu

echo "$as_me:$LINENO: checking sgetn" >&5
echo $ECHO_N "checking sgetn... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include <$iostream>
int
main ()
{

char *c=0;
$NAMESPACE_STD streambuf *s=0; s->sgetn(c,0);

  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  HAVE_SGETN=yes
cat >>confdefs.h <<\_ACEOF
#define HAVE_SGETN 1
_ACEOF

echo "$as_me:$LINENO: result: yes" >&5
echo "${ECHO_T}yes" >&6
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5


echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
HAVE_SGETN=no

fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext
ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu






ac_ext=cc
ac_cpp='$CXXCPP $CPPFLAGS'
ac_compile='$CXX -c $CXXFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CXX -o conftest$ac_exeext $CXXFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_cxx_compiler_gnu

echo "$as_me:$LINENO: checking pubseekoff" >&5
echo $ECHO_N "checking pubseekoff... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include <$iostream>
int
main ()
{

$NAMESPACE_STD cout.rdbuf()->pubseekoff(0,$NAMESPACE_STD ios::beg,
                                        $NAMESPACE_STD ios::out);

  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  HAVE_PUBSEEKOFF=yes
cat >>confdefs.h <<\_ACEOF
#define HAVE_PUBSEEKOFF 1
_ACEOF

echo "$as_me:$LINENO: result: yes" >&5
echo "${ECHO_T}yes" >&6
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5


echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
HAVE_PUBSEEKOFF=no

fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext
ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu






ac_ext=cc
ac_cpp='$CXXCPP $CPPFLAGS'
ac_compile='$CXX -c $CXXFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CXX -o conftest$ac_exeext $CXXFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_cxx_compiler_gnu

echo "$as_me:$LINENO: checking seekoff" >&5
echo $ECHO_N "checking seekoff... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include <$iostream>
int
main ()
{

$NAMESPACE_STD cout.rdbuf()->seekoff(0,$NAMESPACE_STD ios::beg,
                                     $NAMESPACE_STD ios::out);

  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  HAVE_SEEKOFF=yes
cat >>confdefs.h <<\_ACEOF
#define HAVE_SEEKOFF 1
_ACEOF

echo "$as_me:$LINENO: result: yes" >&5
echo "${ECHO_T}yes" >&6
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5


echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
HAVE_SEEKOFF=no

fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext
ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu






ac_ext=cc
ac_cpp='$CXXCPP $CPPFLAGS'
ac_compile='$CXX -c $CXXFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CXX -o conftest$ac_exeext $CXXFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_cxx_compiler_gnu

echo "$as_me:$LINENO: checking signal handler needs ellipsis" >&5
echo $ECHO_N "checking signal handler needs ellipsis... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */

#include 
extern "C" {
  typedef void (*signal_handler)(...);
  void handler(int);
}
void handler(int) {}

int
main ()
{

  signal(SIGINT, (signal_handler)handler);

  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  cat >>confdefs.h <<\_ACEOF
#define SIGHASELLIP 1
_ACEOF
 echo "$as_me:$LINENO: result: yes" >&5
echo "${ECHO_T}yes" >&6
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu





ac_ext=cc
ac_cpp='$CXXCPP $CPPFLAGS'
ac_compile='$CXX -c $CXXFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CXX -o conftest$ac_exeext $CXXFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_cxx_compiler_gnu


for ac_func in drand48
do
as_ac_var=`echo "ac_cv_func_$ac_func" | $as_tr_sh`
echo "$as_me:$LINENO: checking for $ac_func" >&5
echo $ECHO_N "checking for $ac_func... $ECHO_C" >&6
if eval "test \"\${$as_ac_var+set}\" = set"; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
/* Define $ac_func to an innocuous variant, in case  declares $ac_func.
   For example, HP-UX 11i  declares gettimeofday.  */
#define $ac_func innocuous_$ac_func

/* System header to define __stub macros and hopefully few prototypes,
    which can conflict with char $ac_func (); below.
    Prefer  to  if __STDC__ is defined, since
     exists even on freestanding compilers.  */

#ifdef __STDC__
# include 
#else
# include 
#endif

#undef $ac_func

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
{
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char $ac_func ();
/* The GNU C library defines this for functions which it implements
    to always fail with ENOSYS.  Some functions are actually named
    something starting with __ and the normal name is an alias.  */
#if defined (__stub_$ac_func) || defined (__stub___$ac_func)
choke me
#else
char (*f) () = $ac_func;
#endif
#ifdef __cplusplus
}
#endif

int
main ()
{
return f != $ac_func;
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  eval "$as_ac_var=yes"
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

eval "$as_ac_var=no"
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
fi
echo "$as_me:$LINENO: result: `eval echo '${'$as_ac_var'}'`" >&5
echo "${ECHO_T}`eval echo '${'$as_ac_var'}'`" >&6
if test `eval echo '${'$as_ac_var'}'` = yes; then
  cat >>confdefs.h <<_ACEOF
#define `echo "HAVE_$ac_func" | $as_tr_cpp` 1
_ACEOF

fi
done

ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu



if test "X$SYSVIPC" = Xyes; then


for ac_func in shmget semget
do
as_ac_var=`echo "ac_cv_func_$ac_func" | $as_tr_sh`
echo "$as_me:$LINENO: checking for $ac_func" >&5
echo $ECHO_N "checking for $ac_func... $ECHO_C" >&6
if eval "test \"\${$as_ac_var+set}\" = set"; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
/* Define $ac_func to an innocuous variant, in case  declares $ac_func.
   For example, HP-UX 11i  declares gettimeofday.  */
#define $ac_func innocuous_$ac_func

/* System header to define __stub macros and hopefully few prototypes,
    which can conflict with char $ac_func (); below.
    Prefer  to  if __STDC__ is defined, since
     exists even on freestanding compilers.  */

#ifdef __STDC__
# include 
#else
# include 
#endif

#undef $ac_func

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
{
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char $ac_func ();
/* The GNU C library defines this for functions which it implements
    to always fail with ENOSYS.  Some functions are actually named
    something starting with __ and the normal name is an alias.  */
#if defined (__stub_$ac_func) || defined (__stub___$ac_func)
choke me
#else
char (*f) () = $ac_func;
#endif
#ifdef __cplusplus
}
#endif

int
main ()
{
return f != $ac_func;
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  eval "$as_ac_var=yes"
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

eval "$as_ac_var=no"
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
fi
echo "$as_me:$LINENO: result: `eval echo '${'$as_ac_var'}'`" >&5
echo "${ECHO_T}`eval echo '${'$as_ac_var'}'`" >&6
if test `eval echo '${'$as_ac_var'}'` = yes; then
  cat >>confdefs.h <<_ACEOF
#define `echo "HAVE_$ac_func" | $as_tr_cpp` 1
_ACEOF

fi
done




for ac_header in sys/ipc.h sys/sem.h sys/shm.h
do
as_ac_Header=`echo "ac_cv_header_$ac_header" | $as_tr_sh`
if eval "test \"\${$as_ac_Header+set}\" = set"; then
  echo "$as_me:$LINENO: checking for $ac_header" >&5
echo $ECHO_N "checking for $ac_header... $ECHO_C" >&6
if eval "test \"\${$as_ac_Header+set}\" = set"; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
fi
echo "$as_me:$LINENO: result: `eval echo '${'$as_ac_Header'}'`" >&5
echo "${ECHO_T}`eval echo '${'$as_ac_Header'}'`" >&6
else
  # Is the header compilable?
echo "$as_me:$LINENO: checking $ac_header usability" >&5
echo $ECHO_N "checking $ac_header usability... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
$ac_includes_default
#include <$ac_header>
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_header_compiler=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_header_compiler=no
fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext
echo "$as_me:$LINENO: result: $ac_header_compiler" >&5
echo "${ECHO_T}$ac_header_compiler" >&6

# Is the header present?
echo "$as_me:$LINENO: checking $ac_header presence" >&5
echo $ECHO_N "checking $ac_header presence... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include <$ac_header>
_ACEOF
if { (eval echo "$as_me:$LINENO: \"$ac_cpp conftest.$ac_ext\"") >&5
  (eval $ac_cpp conftest.$ac_ext) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } >/dev/null; then
  if test -s conftest.err; then
    ac_cpp_err=$ac_c_preproc_warn_flag
    ac_cpp_err=$ac_cpp_err$ac_c_werror_flag
  else
    ac_cpp_err=
  fi
else
  ac_cpp_err=yes
fi
if test -z "$ac_cpp_err"; then
  ac_header_preproc=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

  ac_header_preproc=no
fi
rm -f conftest.err conftest.$ac_ext
echo "$as_me:$LINENO: result: $ac_header_preproc" >&5
echo "${ECHO_T}$ac_header_preproc" >&6

# So?  What about this header?
case $ac_header_compiler:$ac_header_preproc:$ac_c_preproc_warn_flag in
  yes:no: )
    { echo "$as_me:$LINENO: WARNING: $ac_header: accepted by the compiler, rejected by the preprocessor!" >&5
echo "$as_me: WARNING: $ac_header: accepted by the compiler, rejected by the preprocessor!" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: proceeding with the compiler's result" >&5
echo "$as_me: WARNING: $ac_header: proceeding with the compiler's result" >&2;}
    ac_header_preproc=yes
    ;;
  no:yes:* )
    { echo "$as_me:$LINENO: WARNING: $ac_header: present but cannot be compiled" >&5
echo "$as_me: WARNING: $ac_header: present but cannot be compiled" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header:     check for missing prerequisite headers?" >&5
echo "$as_me: WARNING: $ac_header:     check for missing prerequisite headers?" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: see the Autoconf documentation" >&5
echo "$as_me: WARNING: $ac_header: see the Autoconf documentation" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header:     section \"Present But Cannot Be Compiled\"" >&5
echo "$as_me: WARNING: $ac_header:     section \"Present But Cannot Be Compiled\"" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: proceeding with the preprocessor's result" >&5
echo "$as_me: WARNING: $ac_header: proceeding with the preprocessor's result" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: in the future, the compiler will take precedence" >&5
echo "$as_me: WARNING: $ac_header: in the future, the compiler will take precedence" >&2;}
    (
      cat <<\_ASBOX
## ------------------------------------------ ##
## Report this to the AC_PACKAGE_NAME lists.  ##
## ------------------------------------------ ##
_ASBOX
    ) |
      sed "s/^/$as_me: WARNING:     /" >&2
    ;;
esac
echo "$as_me:$LINENO: checking for $ac_header" >&5
echo $ECHO_N "checking for $ac_header... $ECHO_C" >&6
if eval "test \"\${$as_ac_Header+set}\" = set"; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  eval "$as_ac_Header=\$ac_header_preproc"
fi
echo "$as_me:$LINENO: result: `eval echo '${'$as_ac_Header'}'`" >&5
echo "${ECHO_T}`eval echo '${'$as_ac_Header'}'`" >&6

fi
if test `eval echo '${'$as_ac_Header'}'` = yes; then
  cat >>confdefs.h <<_ACEOF
#define `echo "HAVE_$ac_header" | $as_tr_cpp` 1
_ACEOF

fi

done

  echo "$as_me:$LINENO: checking for SYSV IPC" >&5
echo $ECHO_N "checking for SYSV IPC... $ECHO_C" >&6
  if test X$ac_cv_func_shmget = Xyes -a \
          X$ac_cv_func_semget = Xyes -a \
          X$ac_cv_header_sys_ipc_h = Xyes -a \
          X$ac_cv_header_sys_sem_h = Xyes -a \
          X$ac_cv_header_sys_shm_h = Xyes; then
    HAVE_SYSV_IPC=yes
    cat >>confdefs.h <<\_ACEOF
#define HAVE_SYSV_IPC 1
_ACEOF

  else
    HAVE_SYSV_IPC=no
  fi
  echo "$as_me:$LINENO: result: $HAVE_SYSV_IPC" >&5
echo "${ECHO_T}$HAVE_SYSV_IPC" >&6

else
  HAVE_SYSV_IPC=no

fi



ac_ext=cc
ac_cpp='$CXXCPP $CPPFLAGS'
ac_compile='$CXX -c $CXXFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CXX -o conftest$ac_exeext $CXXFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_cxx_compiler_gnu

echo "$as_me:$LINENO: checking if semctl requires semun" >&5
echo $ECHO_N "checking if semctl requires semun... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */

#include 
#include 
#include 

int
main ()
{

  int val = 0;
  semctl(0,0,0,val);

  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then

case $target in
  *-sgi-irix*)
    cat >>confdefs.h <<\_ACEOF
#define SEMCTL_REQUIRES_SEMUN 1
_ACEOF
 echo "$as_me:$LINENO: result: sgi-irix -- yes" >&5
echo "${ECHO_T}sgi-irix -- yes" >&6
  ;;
  *)
    echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
  ;;
esac

else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

cat >>confdefs.h <<\_ACEOF
#define SEMCTL_REQUIRES_SEMUN 1
_ACEOF
 echo "$as_me:$LINENO: result: yes" >&5
echo "${ECHO_T}yes" >&6
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu



echo "$as_me:$LINENO: checking if fortran compiler works" >&5
echo $ECHO_N "checking if fortran compiler works... $ECHO_C" >&6
if test -n "$F77" -a "$F77" != no ; then
  /bin/rm -f ffunc.f flink.c
  echo "      program main" > ffunc.f
  echo "      end" >> ffunc.f
  if $F77 -o ffunc ffunc.f 1>&5 2>&5; then
    echo "$as_me:$LINENO: result: yes" >&5
echo "${ECHO_T}yes" >&6
  else
    echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
    { { echo "$as_me:$LINENO: error: fortran compiler does not work
See \`config.log' for more details." >&5
echo "$as_me: error: fortran compiler does not work
See \`config.log' for more details." >&2;}
   { (exit 1); exit 1; }; }
  fi
  /bin/rm -f ffunc ffunc.f
fi


echo "$as_me:$LINENO: checking fortran symbols" >&5
echo $ECHO_N "checking fortran symbols... $ECHO_C" >&6
if test -n "$F77" -a "$F77" != no ; then
  /bin/rm -f ffunc.f flink.c
  echo "      subroutine ffunc()" > ffunc.f
  echo "      return" >> ffunc.f
  echo "      end" >> ffunc.f
  $F77 -c ffunc.f 1>/dev/null 2>/dev/null
  echo "main(){ FF(); return 0; }" > flink.c
  if $CC -o flink -DFF=ffunc flink.c ffunc.o $LDFLAGS $LIBS 1>/dev/null 2>/dev/null; then
    echo "$as_me:$LINENO: result: same as C" >&5
echo "${ECHO_T}same as C" >&6
    F77_SYMBOLS=symbol
  elif $CC -o flink -DFF=ffunc_ flink.c ffunc.o $LDFLAGS $LIBS 1>/dev/null 2>/dev/null; then
    echo "$as_me:$LINENO: result: lowercase with underscore" >&5
echo "${ECHO_T}lowercase with underscore" >&6
    F77_SYMBOLS=symbol_
  elif $CC -o flink -DFF=FFUNC flink.c ffunc.o $LDFLAGS $LIBS 1>/dev/null 2>/dev/null; then
    echo "$as_me:$LINENO: result: uppercase" >&5
echo "${ECHO_T}uppercase" >&6
    F77_SYMBOLS=SYMBOL
  elif $CC -o flink -DFF=FFUNC_ flink.c ffunc.o $LDFLAGS $LIBS 1>/dev/null 2>/dev/null; then
    echo "$as_me:$LINENO: result: uppercase with underscore" >&5
echo "${ECHO_T}uppercase with underscore" >&6
    F77_SYMBOLS=SYMBOL_
  else
    echo "$as_me:$LINENO: result: giving up" >&5
echo "${ECHO_T}giving up" >&6
    { { echo "$as_me:$LINENO: error: could not determine F77 symbol names" >&5
echo "$as_me: error: could not determine F77 symbol names" >&2;}
   { (exit 1); exit 1; }; }
  fi
  /bin/rm -f ffunc.f ffunc.o flink flink.c flink.o ffunc
else
  F77_SYMBOLS=symbol_
  echo "$as_me:$LINENO: result: guessing lowercase with underscore" >&5
echo "${ECHO_T}guessing lowercase with underscore" >&6
fi





ac_ext=cc
ac_cpp='$CXXCPP $CPPFLAGS'
ac_compile='$CXX -c $CXXFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CXX -o conftest$ac_exeext $CXXFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_cxx_compiler_gnu

LIBSSAV="$LIBS"
LIBS="$LIBSSAV $FLIBS"

LIBBLAS=""
F77_DGEMM=`$PERL $srcdir/bin/mkf77sym.pl.in -method $F77_SYMBOLS DAXPY`
as_ac_var=`echo "ac_cv_func_$F77_DGEMM" | $as_tr_sh`
echo "$as_me:$LINENO: checking for $F77_DGEMM" >&5
echo $ECHO_N "checking for $F77_DGEMM... $ECHO_C" >&6
if eval "test \"\${$as_ac_var+set}\" = set"; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
/* Define $F77_DGEMM to an innocuous variant, in case  declares $F77_DGEMM.
   For example, HP-UX 11i  declares gettimeofday.  */
#define $F77_DGEMM innocuous_$F77_DGEMM

/* System header to define __stub macros and hopefully few prototypes,
    which can conflict with char $F77_DGEMM (); below.
    Prefer  to  if __STDC__ is defined, since
     exists even on freestanding compilers.  */

#ifdef __STDC__
# include 
#else
# include 
#endif

#undef $F77_DGEMM

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
{
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char $F77_DGEMM ();
/* The GNU C library defines this for functions which it implements
    to always fail with ENOSYS.  Some functions are actually named
    something starting with __ and the normal name is an alias.  */
#if defined (__stub_$F77_DGEMM) || defined (__stub___$F77_DGEMM)
choke me
#else
char (*f) () = $F77_DGEMM;
#endif
#ifdef __cplusplus
}
#endif

int
main ()
{
return f != $F77_DGEMM;
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  eval "$as_ac_var=yes"
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

eval "$as_ac_var=no"
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
fi
echo "$as_me:$LINENO: result: `eval echo '${'$as_ac_var'}'`" >&5
echo "${ECHO_T}`eval echo '${'$as_ac_var'}'`" >&6
if test `eval echo '${'$as_ac_var'}'` = yes; then
  HAVE_BLAS=yes
else

  as_ac_Lib=`echo "ac_cv_lib_essl_$F77_DGEMM" | $as_tr_sh`
echo "$as_me:$LINENO: checking for $F77_DGEMM in -lessl" >&5
echo $ECHO_N "checking for $F77_DGEMM in -lessl... $ECHO_C" >&6
if eval "test \"\${$as_ac_Lib+set}\" = set"; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  ac_check_lib_save_LIBS=$LIBS
LIBS="-lessl  $LIBS"
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char $F77_DGEMM ();
int
main ()
{
$F77_DGEMM ();
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  eval "$as_ac_Lib=yes"
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

eval "$as_ac_Lib=no"
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
LIBS=$ac_check_lib_save_LIBS
fi
echo "$as_me:$LINENO: result: `eval echo '${'$as_ac_Lib'}'`" >&5
echo "${ECHO_T}`eval echo '${'$as_ac_Lib'}'`" >&6
if test `eval echo '${'$as_ac_Lib'}'` = yes; then
  HAVE_BLAS=yes;LIBBLAS="-lessl"
else
  as_ac_Lib=`echo "ac_cv_lib_blas_$F77_DGEMM" | $as_tr_sh`
echo "$as_me:$LINENO: checking for $F77_DGEMM in -lblas" >&5
echo $ECHO_N "checking for $F77_DGEMM in -lblas... $ECHO_C" >&6
if eval "test \"\${$as_ac_Lib+set}\" = set"; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  ac_check_lib_save_LIBS=$LIBS
LIBS="-lblas  $LIBS"
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char $F77_DGEMM ();
int
main ()
{
$F77_DGEMM ();
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  eval "$as_ac_Lib=yes"
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

eval "$as_ac_Lib=no"
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
LIBS=$ac_check_lib_save_LIBS
fi
echo "$as_me:$LINENO: result: `eval echo '${'$as_ac_Lib'}'`" >&5
echo "${ECHO_T}`eval echo '${'$as_ac_Lib'}'`" >&6
if test `eval echo '${'$as_ac_Lib'}'` = yes; then
  HAVE_BLAS=yes;LIBBLAS="-lblas"
fi


fi


fi

if test X$HAVE_BLAS != Xyes; then
  LIBSSAV2="$LIBS"
  LIBS="-latlas $LIBS"
  as_ac_Lib=`echo "ac_cv_lib_f77blas_$F77_DGEMM" | $as_tr_sh`
echo "$as_me:$LINENO: checking for $F77_DGEMM in -lf77blas" >&5
echo $ECHO_N "checking for $F77_DGEMM in -lf77blas... $ECHO_C" >&6
if eval "test \"\${$as_ac_Lib+set}\" = set"; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  ac_check_lib_save_LIBS=$LIBS
LIBS="-lf77blas  $LIBS"
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char $F77_DGEMM ();
int
main ()
{
$F77_DGEMM ();
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  eval "$as_ac_Lib=yes"
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

eval "$as_ac_Lib=no"
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
LIBS=$ac_check_lib_save_LIBS
fi
echo "$as_me:$LINENO: result: `eval echo '${'$as_ac_Lib'}'`" >&5
echo "${ECHO_T}`eval echo '${'$as_ac_Lib'}'`" >&6
if test `eval echo '${'$as_ac_Lib'}'` = yes; then
  HAVE_BLAS=yes;LIBBLAS="-lf77blas -latlas"
else
  LIBS="$LIBSSAV2"
fi

fi

if test X$HAVE_BLAS != Xyes; then
  echo "WARNING: Could not link to the BLAS library.  It can be obtained at"
  echo "http://www.netlib.org/blas.  Use --with-libdirs and/or --with-libs"
  echo "to specify the name of the library."
  { { echo "$as_me:$LINENO: error: BLAS is required to complete the build" >&5
echo "$as_me: error: BLAS is required to complete the build" >&2;}
   { (exit 1); exit 1; }; }
fi

LIBS="$LIBSSAV $LIBBLAS $FLIBS"

LIBLAPACK=""
F77_DGESVD=`$PERL $srcdir/bin/mkf77sym.pl.in -method $F77_SYMBOLS DGESVD`
as_ac_var=`echo "ac_cv_func_$F77_DGESVD" | $as_tr_sh`
echo "$as_me:$LINENO: checking for $F77_DGESVD" >&5
echo $ECHO_N "checking for $F77_DGESVD... $ECHO_C" >&6
if eval "test \"\${$as_ac_var+set}\" = set"; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
/* Define $F77_DGESVD to an innocuous variant, in case  declares $F77_DGESVD.
   For example, HP-UX 11i  declares gettimeofday.  */
#define $F77_DGESVD innocuous_$F77_DGESVD

/* System header to define __stub macros and hopefully few prototypes,
    which can conflict with char $F77_DGESVD (); below.
    Prefer  to  if __STDC__ is defined, since
     exists even on freestanding compilers.  */

#ifdef __STDC__
# include 
#else
# include 
#endif

#undef $F77_DGESVD

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
{
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char $F77_DGESVD ();
/* The GNU C library defines this for functions which it implements
    to always fail with ENOSYS.  Some functions are actually named
    something starting with __ and the normal name is an alias.  */
#if defined (__stub_$F77_DGESVD) || defined (__stub___$F77_DGESVD)
choke me
#else
char (*f) () = $F77_DGESVD;
#endif
#ifdef __cplusplus
}
#endif

int
main ()
{
return f != $F77_DGESVD;
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  eval "$as_ac_var=yes"
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

eval "$as_ac_var=no"
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
fi
echo "$as_me:$LINENO: result: `eval echo '${'$as_ac_var'}'`" >&5
echo "${ECHO_T}`eval echo '${'$as_ac_var'}'`" >&6
if test `eval echo '${'$as_ac_var'}'` = yes; then
  HAVE_LAPACK=yes
else

  as_ac_Lib=`echo "ac_cv_lib_lapack_$F77_DGESVD" | $as_tr_sh`
echo "$as_me:$LINENO: checking for $F77_DGESVD in -llapack" >&5
echo $ECHO_N "checking for $F77_DGESVD in -llapack... $ECHO_C" >&6
if eval "test \"\${$as_ac_Lib+set}\" = set"; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  ac_check_lib_save_LIBS=$LIBS
LIBS="-llapack  $LIBS"
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char $F77_DGESVD ();
int
main ()
{
$F77_DGESVD ();
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  eval "$as_ac_Lib=yes"
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

eval "$as_ac_Lib=no"
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
LIBS=$ac_check_lib_save_LIBS
fi
echo "$as_me:$LINENO: result: `eval echo '${'$as_ac_Lib'}'`" >&5
echo "${ECHO_T}`eval echo '${'$as_ac_Lib'}'`" >&6
if test `eval echo '${'$as_ac_Lib'}'` = yes; then
  HAVE_LAPACK=yes;LIBLAPACK="-llapack"

fi


fi


if test X$HAVE_LAPACK != Xyes; then
  echo "Could not link to the LAPACK library.  It can be obtained at"
  echo "http://www.netlib.org/lapack.  Use --with-libdirs and/or --with-libs"
  echo "to specify the name of the library."
  { { echo "$as_me:$LINENO: error: LAPACK is required to complete the build" >&5
echo "$as_me: error: LAPACK is required to complete the build" >&2;}
   { (exit 1); exit 1; }; }
fi

FLIBS="$LIBLAPACK $LIBBLAS $FLIBS"
ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu



LIBSSAV="$LIBS"
LIBS="$LIBS $FLIBS"
HAVE_SCALABLE_BLAS=no
echo "$as_me:$LINENO: checking for sB_init" >&5
echo $ECHO_N "checking for sB_init... $ECHO_C" >&6
if test "${ac_cv_func_sB_init+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
/* Define sB_init to an innocuous variant, in case  declares sB_init.
   For example, HP-UX 11i  declares gettimeofday.  */
#define sB_init innocuous_sB_init

/* System header to define __stub macros and hopefully few prototypes,
    which can conflict with char sB_init (); below.
    Prefer  to  if __STDC__ is defined, since
     exists even on freestanding compilers.  */

#ifdef __STDC__
# include 
#else
# include 
#endif

#undef sB_init

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
{
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char sB_init ();
/* The GNU C library defines this for functions which it implements
    to always fail with ENOSYS.  Some functions are actually named
    something starting with __ and the normal name is an alias.  */
#if defined (__stub_sB_init) || defined (__stub___sB_init)
choke me
#else
char (*f) () = sB_init;
#endif
#ifdef __cplusplus
}
#endif

int
main ()
{
return f != sB_init;
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_func_sB_init=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_func_sB_init=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
fi
echo "$as_me:$LINENO: result: $ac_cv_func_sB_init" >&5
echo "${ECHO_T}$ac_cv_func_sB_init" >&6
if test $ac_cv_func_sB_init = yes; then
  HAVE_SCALABLE_BLAS=yes
else

  echo "$as_me:$LINENO: checking for sB_init in -lsB_BLAS" >&5
echo $ECHO_N "checking for sB_init in -lsB_BLAS... $ECHO_C" >&6
if test "${ac_cv_lib_sB_BLAS_sB_init+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  ac_check_lib_save_LIBS=$LIBS
LIBS="-lsB_BLAS  $LIBS"
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char sB_init ();
int
main ()
{
sB_init ();
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_lib_sB_BLAS_sB_init=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_lib_sB_BLAS_sB_init=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
LIBS=$ac_check_lib_save_LIBS
fi
echo "$as_me:$LINENO: result: $ac_cv_lib_sB_BLAS_sB_init" >&5
echo "${ECHO_T}$ac_cv_lib_sB_BLAS_sB_init" >&6
if test $ac_cv_lib_sB_BLAS_sB_init = yes; then

    HAVE_SCALABLE_BLAS=yes
    LIBSSAV="-lsB_BLAS $LIBSSAV"

fi


fi

LIBS="$LIBSSAV"
if test $HAVE_SCALABLE_BLAS = yes; then
  cat >>confdefs.h <<\_ACEOF
#define HAVE_SCALABLE_BLAS 1
_ACEOF

fi




ac_ext=cc
ac_cpp='$CXXCPP $CPPFLAGS'
ac_compile='$CXX -c $CXXFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CXX -o conftest$ac_exeext $CXXFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_cxx_compiler_gnu

# Extract the first word of "niama-config", so it can be a program name with args.
set dummy niama-config; ac_word=$2
echo "$as_me:$LINENO: checking for $ac_word" >&5
echo $ECHO_N "checking for $ac_word... $ECHO_C" >&6
if test "${ac_cv_prog_NIAMACFG+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  if test -n "$NIAMACFG"; then
  ac_cv_prog_NIAMACFG="$NIAMACFG" # Let the user override the test.
else
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
  IFS=$as_save_IFS
  test -z "$as_dir" && as_dir=.
  for ac_exec_ext in '' $ac_executable_extensions; do
  if $as_executable_p "$as_dir/$ac_word$ac_exec_ext"; then
    ac_cv_prog_NIAMACFG="niama-config"
    echo "$as_me:$LINENO: found $as_dir/$ac_word$ac_exec_ext" >&5
    break 2
  fi
done
done

fi
fi
NIAMACFG=$ac_cv_prog_NIAMACFG
if test -n "$NIAMACFG"; then
  echo "$as_me:$LINENO: result: $NIAMACFG" >&5
echo "${ECHO_T}$NIAMACFG" >&6
else
  echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
fi

if test X$NIAMACFG != X; then
  LIBSSAV="$LIBS"
  CPPSAV="$CPPFLAGS"
  NIAMALIBS="`niama-config --libs` `niama-config --corbalibs`"
  CPPFLAGS="$CPPFLAGS `niama-config --cppflags`"
  LIBS="$NIAMALIBS $LIBS"
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */

#include 

int
main ()
{

  exit(0);

  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then

  cat >>confdefs.h <<\_ACEOF
#define HAVE_NIAMA 1
_ACEOF


else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5


  LIBS="$LIBSSAV"
  CPPFLAGS="$CPPSAV"


fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
fi
ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu





ac_ext=cc
ac_cpp='$CXXCPP $CPPFLAGS'
ac_compile='$CXX -c $CXXFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CXX -o conftest$ac_exeext $CXXFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_cxx_compiler_gnu


for ac_header in libint/libint.h
do
as_ac_Header=`echo "ac_cv_header_$ac_header" | $as_tr_sh`
if eval "test \"\${$as_ac_Header+set}\" = set"; then
  echo "$as_me:$LINENO: checking for $ac_header" >&5
echo $ECHO_N "checking for $ac_header... $ECHO_C" >&6
if eval "test \"\${$as_ac_Header+set}\" = set"; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
fi
echo "$as_me:$LINENO: result: `eval echo '${'$as_ac_Header'}'`" >&5
echo "${ECHO_T}`eval echo '${'$as_ac_Header'}'`" >&6
else
  # Is the header compilable?
echo "$as_me:$LINENO: checking $ac_header usability" >&5
echo $ECHO_N "checking $ac_header usability... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
$ac_includes_default
#include <$ac_header>
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_header_compiler=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_header_compiler=no
fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext
echo "$as_me:$LINENO: result: $ac_header_compiler" >&5
echo "${ECHO_T}$ac_header_compiler" >&6

# Is the header present?
echo "$as_me:$LINENO: checking $ac_header presence" >&5
echo $ECHO_N "checking $ac_header presence... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include <$ac_header>
_ACEOF
if { (eval echo "$as_me:$LINENO: \"$ac_cpp conftest.$ac_ext\"") >&5
  (eval $ac_cpp conftest.$ac_ext) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } >/dev/null; then
  if test -s conftest.err; then
    ac_cpp_err=$ac_cxx_preproc_warn_flag
    ac_cpp_err=$ac_cpp_err$ac_cxx_werror_flag
  else
    ac_cpp_err=
  fi
else
  ac_cpp_err=yes
fi
if test -z "$ac_cpp_err"; then
  ac_header_preproc=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

  ac_header_preproc=no
fi
rm -f conftest.err conftest.$ac_ext
echo "$as_me:$LINENO: result: $ac_header_preproc" >&5
echo "${ECHO_T}$ac_header_preproc" >&6

# So?  What about this header?
case $ac_header_compiler:$ac_header_preproc:$ac_cxx_preproc_warn_flag in
  yes:no: )
    { echo "$as_me:$LINENO: WARNING: $ac_header: accepted by the compiler, rejected by the preprocessor!" >&5
echo "$as_me: WARNING: $ac_header: accepted by the compiler, rejected by the preprocessor!" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: proceeding with the compiler's result" >&5
echo "$as_me: WARNING: $ac_header: proceeding with the compiler's result" >&2;}
    ac_header_preproc=yes
    ;;
  no:yes:* )
    { echo "$as_me:$LINENO: WARNING: $ac_header: present but cannot be compiled" >&5
echo "$as_me: WARNING: $ac_header: present but cannot be compiled" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header:     check for missing prerequisite headers?" >&5
echo "$as_me: WARNING: $ac_header:     check for missing prerequisite headers?" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: see the Autoconf documentation" >&5
echo "$as_me: WARNING: $ac_header: see the Autoconf documentation" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header:     section \"Present But Cannot Be Compiled\"" >&5
echo "$as_me: WARNING: $ac_header:     section \"Present But Cannot Be Compiled\"" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: proceeding with the preprocessor's result" >&5
echo "$as_me: WARNING: $ac_header: proceeding with the preprocessor's result" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: in the future, the compiler will take precedence" >&5
echo "$as_me: WARNING: $ac_header: in the future, the compiler will take precedence" >&2;}
    (
      cat <<\_ASBOX
## ------------------------------------------ ##
## Report this to the AC_PACKAGE_NAME lists.  ##
## ------------------------------------------ ##
_ASBOX
    ) |
      sed "s/^/$as_me: WARNING:     /" >&2
    ;;
esac
echo "$as_me:$LINENO: checking for $ac_header" >&5
echo $ECHO_N "checking for $ac_header... $ECHO_C" >&6
if eval "test \"\${$as_ac_Header+set}\" = set"; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  eval "$as_ac_Header=\$ac_header_preproc"
fi
echo "$as_me:$LINENO: result: `eval echo '${'$as_ac_Header'}'`" >&5
echo "${ECHO_T}`eval echo '${'$as_ac_Header'}'`" >&6

fi
if test `eval echo '${'$as_ac_Header'}'` = yes; then
  cat >>confdefs.h <<_ACEOF
#define `echo "HAVE_$ac_header" | $as_tr_cpp` 1
_ACEOF
 echo "$as_me:$LINENO: checking for init_libint_base in -lint" >&5
echo $ECHO_N "checking for init_libint_base in -lint... $ECHO_C" >&6
if test "${ac_cv_lib_int_init_libint_base+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  ac_check_lib_save_LIBS=$LIBS
LIBS="-lint  $LIBS"
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char init_libint_base ();
int
main ()
{
init_libint_base ();
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_lib_int_init_libint_base=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_lib_int_init_libint_base=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
LIBS=$ac_check_lib_save_LIBS
fi
echo "$as_me:$LINENO: result: $ac_cv_lib_int_init_libint_base" >&5
echo "${ECHO_T}$ac_cv_lib_int_init_libint_base" >&6
if test $ac_cv_lib_int_init_libint_base = yes; then
  HAVE_LIBINT=yes
    cat >>confdefs.h <<\_ACEOF
#define HAVE_LIBINT 1
_ACEOF


    LIBS="-lint $LIBS"

fi


fi

done

ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu





ac_ext=cc
ac_cpp='$CXXCPP $CPPFLAGS'
ac_compile='$CXX -c $CXXFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CXX -o conftest$ac_exeext $CXXFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_cxx_compiler_gnu


for ac_header in libr12/libr12.h
do
as_ac_Header=`echo "ac_cv_header_$ac_header" | $as_tr_sh`
if eval "test \"\${$as_ac_Header+set}\" = set"; then
  echo "$as_me:$LINENO: checking for $ac_header" >&5
echo $ECHO_N "checking for $ac_header... $ECHO_C" >&6
if eval "test \"\${$as_ac_Header+set}\" = set"; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
fi
echo "$as_me:$LINENO: result: `eval echo '${'$as_ac_Header'}'`" >&5
echo "${ECHO_T}`eval echo '${'$as_ac_Header'}'`" >&6
else
  # Is the header compilable?
echo "$as_me:$LINENO: checking $ac_header usability" >&5
echo $ECHO_N "checking $ac_header usability... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
$ac_includes_default
#include <$ac_header>
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_header_compiler=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_header_compiler=no
fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext
echo "$as_me:$LINENO: result: $ac_header_compiler" >&5
echo "${ECHO_T}$ac_header_compiler" >&6

# Is the header present?
echo "$as_me:$LINENO: checking $ac_header presence" >&5
echo $ECHO_N "checking $ac_header presence... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include <$ac_header>
_ACEOF
if { (eval echo "$as_me:$LINENO: \"$ac_cpp conftest.$ac_ext\"") >&5
  (eval $ac_cpp conftest.$ac_ext) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } >/dev/null; then
  if test -s conftest.err; then
    ac_cpp_err=$ac_cxx_preproc_warn_flag
    ac_cpp_err=$ac_cpp_err$ac_cxx_werror_flag
  else
    ac_cpp_err=
  fi
else
  ac_cpp_err=yes
fi
if test -z "$ac_cpp_err"; then
  ac_header_preproc=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

  ac_header_preproc=no
fi
rm -f conftest.err conftest.$ac_ext
echo "$as_me:$LINENO: result: $ac_header_preproc" >&5
echo "${ECHO_T}$ac_header_preproc" >&6

# So?  What about this header?
case $ac_header_compiler:$ac_header_preproc:$ac_cxx_preproc_warn_flag in
  yes:no: )
    { echo "$as_me:$LINENO: WARNING: $ac_header: accepted by the compiler, rejected by the preprocessor!" >&5
echo "$as_me: WARNING: $ac_header: accepted by the compiler, rejected by the preprocessor!" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: proceeding with the compiler's result" >&5
echo "$as_me: WARNING: $ac_header: proceeding with the compiler's result" >&2;}
    ac_header_preproc=yes
    ;;
  no:yes:* )
    { echo "$as_me:$LINENO: WARNING: $ac_header: present but cannot be compiled" >&5
echo "$as_me: WARNING: $ac_header: present but cannot be compiled" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header:     check for missing prerequisite headers?" >&5
echo "$as_me: WARNING: $ac_header:     check for missing prerequisite headers?" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: see the Autoconf documentation" >&5
echo "$as_me: WARNING: $ac_header: see the Autoconf documentation" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header:     section \"Present But Cannot Be Compiled\"" >&5
echo "$as_me: WARNING: $ac_header:     section \"Present But Cannot Be Compiled\"" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: proceeding with the preprocessor's result" >&5
echo "$as_me: WARNING: $ac_header: proceeding with the preprocessor's result" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: in the future, the compiler will take precedence" >&5
echo "$as_me: WARNING: $ac_header: in the future, the compiler will take precedence" >&2;}
    (
      cat <<\_ASBOX
## ------------------------------------------ ##
## Report this to the AC_PACKAGE_NAME lists.  ##
## ------------------------------------------ ##
_ASBOX
    ) |
      sed "s/^/$as_me: WARNING:     /" >&2
    ;;
esac
echo "$as_me:$LINENO: checking for $ac_header" >&5
echo $ECHO_N "checking for $ac_header... $ECHO_C" >&6
if eval "test \"\${$as_ac_Header+set}\" = set"; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  eval "$as_ac_Header=\$ac_header_preproc"
fi
echo "$as_me:$LINENO: result: `eval echo '${'$as_ac_Header'}'`" >&5
echo "${ECHO_T}`eval echo '${'$as_ac_Header'}'`" >&6

fi
if test `eval echo '${'$as_ac_Header'}'` = yes; then
  cat >>confdefs.h <<_ACEOF
#define `echo "HAVE_$ac_header" | $as_tr_cpp` 1
_ACEOF
 echo "$as_me:$LINENO: checking for init_libr12_base in -lr12" >&5
echo $ECHO_N "checking for init_libr12_base in -lr12... $ECHO_C" >&6
if test "${ac_cv_lib_r12_init_libr12_base+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  ac_check_lib_save_LIBS=$LIBS
LIBS="-lr12  $LIBS"
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char init_libr12_base ();
int
main ()
{
init_libr12_base ();
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_lib_r12_init_libr12_base=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_lib_r12_init_libr12_base=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
LIBS=$ac_check_lib_save_LIBS
fi
echo "$as_me:$LINENO: result: $ac_cv_lib_r12_init_libr12_base" >&5
echo "${ECHO_T}$ac_cv_lib_r12_init_libr12_base" >&6
if test $ac_cv_lib_r12_init_libr12_base = yes; then
  HAVE_LIBR12=yes
    cat >>confdefs.h <<\_ACEOF
#define HAVE_LIBR12 1
_ACEOF


    LIBS="-lr12 $LIBS"

fi


fi

done

ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu





ac_ext=cc
ac_cpp='$CXXCPP $CPPFLAGS'
ac_compile='$CXX -c $CXXFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CXX -o conftest$ac_exeext $CXXFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_cxx_compiler_gnu


for ac_header in libderiv/libderiv.h
do
as_ac_Header=`echo "ac_cv_header_$ac_header" | $as_tr_sh`
if eval "test \"\${$as_ac_Header+set}\" = set"; then
  echo "$as_me:$LINENO: checking for $ac_header" >&5
echo $ECHO_N "checking for $ac_header... $ECHO_C" >&6
if eval "test \"\${$as_ac_Header+set}\" = set"; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
fi
echo "$as_me:$LINENO: result: `eval echo '${'$as_ac_Header'}'`" >&5
echo "${ECHO_T}`eval echo '${'$as_ac_Header'}'`" >&6
else
  # Is the header compilable?
echo "$as_me:$LINENO: checking $ac_header usability" >&5
echo $ECHO_N "checking $ac_header usability... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
$ac_includes_default
#include <$ac_header>
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_header_compiler=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_header_compiler=no
fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext
echo "$as_me:$LINENO: result: $ac_header_compiler" >&5
echo "${ECHO_T}$ac_header_compiler" >&6

# Is the header present?
echo "$as_me:$LINENO: checking $ac_header presence" >&5
echo $ECHO_N "checking $ac_header presence... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include <$ac_header>
_ACEOF
if { (eval echo "$as_me:$LINENO: \"$ac_cpp conftest.$ac_ext\"") >&5
  (eval $ac_cpp conftest.$ac_ext) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } >/dev/null; then
  if test -s conftest.err; then
    ac_cpp_err=$ac_cxx_preproc_warn_flag
    ac_cpp_err=$ac_cpp_err$ac_cxx_werror_flag
  else
    ac_cpp_err=
  fi
else
  ac_cpp_err=yes
fi
if test -z "$ac_cpp_err"; then
  ac_header_preproc=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

  ac_header_preproc=no
fi
rm -f conftest.err conftest.$ac_ext
echo "$as_me:$LINENO: result: $ac_header_preproc" >&5
echo "${ECHO_T}$ac_header_preproc" >&6

# So?  What about this header?
case $ac_header_compiler:$ac_header_preproc:$ac_cxx_preproc_warn_flag in
  yes:no: )
    { echo "$as_me:$LINENO: WARNING: $ac_header: accepted by the compiler, rejected by the preprocessor!" >&5
echo "$as_me: WARNING: $ac_header: accepted by the compiler, rejected by the preprocessor!" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: proceeding with the compiler's result" >&5
echo "$as_me: WARNING: $ac_header: proceeding with the compiler's result" >&2;}
    ac_header_preproc=yes
    ;;
  no:yes:* )
    { echo "$as_me:$LINENO: WARNING: $ac_header: present but cannot be compiled" >&5
echo "$as_me: WARNING: $ac_header: present but cannot be compiled" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header:     check for missing prerequisite headers?" >&5
echo "$as_me: WARNING: $ac_header:     check for missing prerequisite headers?" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: see the Autoconf documentation" >&5
echo "$as_me: WARNING: $ac_header: see the Autoconf documentation" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header:     section \"Present But Cannot Be Compiled\"" >&5
echo "$as_me: WARNING: $ac_header:     section \"Present But Cannot Be Compiled\"" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: proceeding with the preprocessor's result" >&5
echo "$as_me: WARNING: $ac_header: proceeding with the preprocessor's result" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: in the future, the compiler will take precedence" >&5
echo "$as_me: WARNING: $ac_header: in the future, the compiler will take precedence" >&2;}
    (
      cat <<\_ASBOX
## ------------------------------------------ ##
## Report this to the AC_PACKAGE_NAME lists.  ##
## ------------------------------------------ ##
_ASBOX
    ) |
      sed "s/^/$as_me: WARNING:     /" >&2
    ;;
esac
echo "$as_me:$LINENO: checking for $ac_header" >&5
echo $ECHO_N "checking for $ac_header... $ECHO_C" >&6
if eval "test \"\${$as_ac_Header+set}\" = set"; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  eval "$as_ac_Header=\$ac_header_preproc"
fi
echo "$as_me:$LINENO: result: `eval echo '${'$as_ac_Header'}'`" >&5
echo "${ECHO_T}`eval echo '${'$as_ac_Header'}'`" >&6

fi
if test `eval echo '${'$as_ac_Header'}'` = yes; then
  cat >>confdefs.h <<_ACEOF
#define `echo "HAVE_$ac_header" | $as_tr_cpp` 1
_ACEOF
 echo "$as_me:$LINENO: checking for init_libderiv_base in -lderiv" >&5
echo $ECHO_N "checking for init_libderiv_base in -lderiv... $ECHO_C" >&6
if test "${ac_cv_lib_deriv_init_libderiv_base+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  ac_check_lib_save_LIBS=$LIBS
LIBS="-lderiv  $LIBS"
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char init_libderiv_base ();
int
main ()
{
init_libderiv_base ();
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_lib_deriv_init_libderiv_base=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_lib_deriv_init_libderiv_base=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
LIBS=$ac_check_lib_save_LIBS
fi
echo "$as_me:$LINENO: result: $ac_cv_lib_deriv_init_libderiv_base" >&5
echo "${ECHO_T}$ac_cv_lib_deriv_init_libderiv_base" >&6
if test $ac_cv_lib_deriv_init_libderiv_base = yes; then
  HAVE_LIBDERIV=yes
    cat >>confdefs.h <<\_ACEOF
#define HAVE_LIBDERIV 1
_ACEOF


    LIBS="-lderiv $LIBS"

fi


fi

done

ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu



if test ! X$HAVE_LIBR12 = Xyes -o ! X$HAVE_LIBINT = Xyes; then
  EXCLUDED_DIRS="-x SRC_LIB_CHEMISTRY_QC_CINTS -x SRC_LIB_CHEMISTRY_QC_MBPTR12 $EXCLUDED_DIRS"
fi


if test $template_instantiation = auto; then
echo "$as_me:$LINENO: checking choosing template instantiation method" >&5
echo $ECHO_N "checking choosing template instantiation method... $ECHO_C" >&6
  if test X$GXX = Xyes; then
    echo "$as_me:$LINENO: result: \"gcc (none)\"" >&5
echo "${ECHO_T}\"gcc (none)\"" >&6
  else
    case $target in
      *-sgi-irix6.0*)
        echo "$as_me:$LINENO: result: \"*-sgi-irix6.0* (none)\"" >&5
echo "${ECHO_T}\"*-sgi-irix6.0* (none)\"" >&6
        ;;
      *-sgi-irix*)
        template_instantiation=ptused
        echo "$as_me:$LINENO: result: \"*-sgi-irix* (ptused)\"" >&5
echo "${ECHO_T}\"*-sgi-irix* (ptused)\"" >&6
        ;;
      *-cray-unicos*)
        template_instantiation=craysimp
        echo "$as_me:$LINENO: result: \"*-cray-unicos* (craysimp)\"" >&5
echo "${ECHO_T}\"*-cray-unicos* (craysimp)\"" >&6
        ;;
      *-dec-osf*)
        template_instantiation=repodir
        echo "$as_me:$LINENO: result: \"*-dec-osf* (repodir)\"" >&5
echo "${ECHO_T}\"*-dec-osf* (repodir)\"" >&6
        ;;
      alpha*)
        template_instantiation=repodir
        echo "$as_me:$LINENO: result: \"alpha* non-GNU C++ (repodir)\"" >&5
echo "${ECHO_T}\"alpha* non-GNU C++ (repodir)\"" >&6
        ;;
      *-solaris*)
        template_instantiation=sunexpl
        echo "$as_me:$LINENO: result: \"*-solaris* (sunexpl)\"" >&5
echo "${ECHO_T}\"*-solaris* (sunexpl)\"" >&6
        ;;
      *)
        echo "$as_me:$LINENO: result: \"generic non GNU (none)\"" >&5
echo "${ECHO_T}\"generic non GNU (none)\"" >&6
        ;;
    esac
  fi
fi

if test $template_instantiation = auto; then
  template_instantiation=none
fi

echo "$as_me:$LINENO: checking template instantiation flags" >&5
echo $ECHO_N "checking template instantiation flags... $ECHO_C" >&6
TMPLINST=no
TMPLREPO=
TMPLINLIB=no
case $template_instantiation in
  repodir)
    TMPLREPO=cxx_repository
    TMPLINLIB=yes
    ;;
  craysimp)
    CXXFLAGS="$CXXFLAGS -h simple_templates"
    ;;
  gnurepo)
    TMPLINST=yes
    CXXFLAGS="$CXXFLAGS -frepo"
    echo "$as_me:$LINENO: result: gnurepo" >&5
echo "${ECHO_T}gnurepo" >&6
    ;;
  gnuexpl)
    # automatic template instantiation causes problems with libstc++-v3
    CXXFLAGS="$CXXFLAGS -fno-implicit-templates"
    EXPLICIT_TEMPLATE_INSTANTIATION=yes
    cat >>confdefs.h <<\_ACEOF
#define EXPLICIT_TEMPLATE_INSTANTIATION 1
_ACEOF

    ;;
  sunexpl)
    CXXFLAGS="$CXXFLAGS -instances=explicit"
    cat >>confdefs.h <<\_ACEOF
#define EXPLICIT_TEMPLATE_INSTANTIATION 1
_ACEOF

    ;;
  ptused)
    CXXFLAGS="$CXXFLAGS -ptused"
    ;;
  none)
    echo "$as_me:$LINENO: result: none" >&5
echo "${ECHO_T}none" >&6
    ;;
  *)
    echo "$as_me:$LINENO: result: $template_instantiation" >&5
echo "${ECHO_T}$template_instantiation" >&6
    { { echo "$as_me:$LINENO: error: unknown template instantiation method" >&5
echo "$as_me: error: unknown template instantiation method" >&2;}
   { (exit 1); exit 1; }; }
esac






echo "$as_me:$LINENO: checking for special flags that must be set last" >&5
echo $ECHO_N "checking for special flags that must be set last... $ECHO_C" >&6
case $target in
  i860-intel-puma*)
    LDFLAGS="$LDFLAGS -mpuma -mnoieee"
    echo "$as_me:$LINENO: result: paragon puma" >&5
echo "${ECHO_T}paragon puma" >&6
  ;;
  i686-intel-cougar*)
    LDFLAGS="$LDFLAGS -mcougar -mnoieee"
    echo "$as_me:$LINENO: result: teraflop cougar" >&5
echo "${ECHO_T}teraflop cougar" >&6
  ;;
  i860-intel-sunmos*)
    LDFLAGS="$LDFLAGS -msunmos -mnoieee"
    echo "$as_me:$LINENO: result: paragon sunmos" >&5
echo "${ECHO_T}paragon sunmos" >&6
  ;;
  i860-intel-osf*)
    LDFLAGS="$LDFLAGS -mnx -mnoieee"
    echo "$as_me:$LINENO: result: osf paragon" >&5
echo "${ECHO_T}osf paragon" >&6
  ;;
  *)
    echo "$as_me:$LINENO: result: none" >&5
echo "${ECHO_T}none" >&6
  ;;
esac


enablelibtool=yes
# Check whether --enable-libtool or --disable-libtool was given.
if test "${enable_libtool+set}" = set; then
  enableval="$enable_libtool"

case $enableval in
  yes)
  ;;
  no)
    enablelibtool=no
  ;;
  *)
    { { echo "$as_me:$LINENO: error: Invalid value for --(dis|en)able-libtool ($enableval)" >&5
echo "$as_me: error: Invalid value for --(dis|en)able-libtool ($enableval)" >&2;}
   { (exit 1); exit 1; }; }
  ;;
esac

fi;

if test "$enablelibtool" = yes; then

# Check whether --enable-shared or --disable-shared was given.
if test "${enable_shared+set}" = set; then
  enableval="$enable_shared"
  p=${PACKAGE-default}
    case $enableval in
    yes) enable_shared=yes ;;
    no) enable_shared=no ;;
    *)
      enable_shared=no
      # Look at the argument we got.  We use all the common list separators.
      lt_save_ifs="$IFS"; IFS="${IFS}$PATH_SEPARATOR,"
      for pkg in $enableval; do
	IFS="$lt_save_ifs"
	if test "X$pkg" = "X$p"; then
	  enable_shared=yes
	fi
      done
      IFS="$lt_save_ifs"
      ;;
    esac
else
  enable_shared=no
fi;


# Check whether --enable-static or --disable-static was given.
if test "${enable_static+set}" = set; then
  enableval="$enable_static"
  p=${PACKAGE-default}
    case $enableval in
    yes) enable_static=yes ;;
    no) enable_static=no ;;
    *)
     enable_static=no
      # Look at the argument we got.  We use all the common list separators.
      lt_save_ifs="$IFS"; IFS="${IFS}$PATH_SEPARATOR,"
      for pkg in $enableval; do
	IFS="$lt_save_ifs"
	if test "X$pkg" = "X$p"; then
	  enable_static=yes
	fi
      done
      IFS="$lt_save_ifs"
      ;;
    esac
else
  enable_static=yes
fi;

# Check whether --enable-fast-install or --disable-fast-install was given.
if test "${enable_fast_install+set}" = set; then
  enableval="$enable_fast_install"
  p=${PACKAGE-default}
    case $enableval in
    yes) enable_fast_install=yes ;;
    no) enable_fast_install=no ;;
    *)
      enable_fast_install=no
      # Look at the argument we got.  We use all the common list separators.
      lt_save_ifs="$IFS"; IFS="${IFS}$PATH_SEPARATOR,"
      for pkg in $enableval; do
	IFS="$lt_save_ifs"
	if test "X$pkg" = "X$p"; then
	  enable_fast_install=yes
	fi
      done
      IFS="$lt_save_ifs"
      ;;
    esac
else
  enable_fast_install=yes
fi;

echo "$as_me:$LINENO: checking for a sed that does not truncate output" >&5
echo $ECHO_N "checking for a sed that does not truncate output... $ECHO_C" >&6
if test "${lt_cv_path_SED+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  # Loop through the user's path and test for sed and gsed.
# Then use that list of sed's as ones to test for truncation.
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
  IFS=$as_save_IFS
  test -z "$as_dir" && as_dir=.
  for lt_ac_prog in sed gsed; do
    for ac_exec_ext in '' $ac_executable_extensions; do
      if $as_executable_p "$as_dir/$lt_ac_prog$ac_exec_ext"; then
        lt_ac_sed_list="$lt_ac_sed_list $as_dir/$lt_ac_prog$ac_exec_ext"
      fi
    done
  done
done
lt_ac_max=0
lt_ac_count=0
# Add /usr/xpg4/bin/sed as it is typically found on Solaris
# along with /bin/sed that truncates output.
for lt_ac_sed in $lt_ac_sed_list /usr/xpg4/bin/sed; do
  test ! -f $lt_ac_sed && continue
  cat /dev/null > conftest.in
  lt_ac_count=0
  echo $ECHO_N "0123456789$ECHO_C" >conftest.in
  # Check for GNU sed and select it if it is found.
  if "$lt_ac_sed" --version 2>&1 < /dev/null | grep 'GNU' > /dev/null; then
    lt_cv_path_SED=$lt_ac_sed
    break
  fi
  while true; do
    cat conftest.in conftest.in >conftest.tmp
    mv conftest.tmp conftest.in
    cp conftest.in conftest.nl
    echo >>conftest.nl
    $lt_ac_sed -e 's/a$//' < conftest.nl >conftest.out || break
    cmp -s conftest.out conftest.nl || break
    # 10000 chars as input seems more than enough
    test $lt_ac_count -gt 10 && break
    lt_ac_count=`expr $lt_ac_count + 1`
    if test $lt_ac_count -gt $lt_ac_max; then
      lt_ac_max=$lt_ac_count
      lt_cv_path_SED=$lt_ac_sed
    fi
  done
done

fi

SED=$lt_cv_path_SED
echo "$as_me:$LINENO: result: $SED" >&5
echo "${ECHO_T}$SED" >&6


# Check whether --with-gnu-ld or --without-gnu-ld was given.
if test "${with_gnu_ld+set}" = set; then
  withval="$with_gnu_ld"
  test "$withval" = no || with_gnu_ld=yes
else
  with_gnu_ld=no
fi;
ac_prog=ld
if test "$GCC" = yes; then
  # Check if gcc -print-prog-name=ld gives a path.
  echo "$as_me:$LINENO: checking for ld used by $CC" >&5
echo $ECHO_N "checking for ld used by $CC... $ECHO_C" >&6
  case $host in
  *-*-mingw*)
    # gcc leaves a trailing carriage return which upsets mingw
    ac_prog=`($CC -print-prog-name=ld) 2>&5 | tr -d '\015'` ;;
  *)
    ac_prog=`($CC -print-prog-name=ld) 2>&5` ;;
  esac
  case $ac_prog in
    # Accept absolute paths.
    [\\/]* | ?:[\\/]*)
      re_direlt='/[^/][^/]*/\.\./'
      # Canonicalize the pathname of ld
      ac_prog=`echo $ac_prog| $SED 's%\\\\%/%g'`
      while echo $ac_prog | grep "$re_direlt" > /dev/null 2>&1; do
	ac_prog=`echo $ac_prog| $SED "s%$re_direlt%/%"`
      done
      test -z "$LD" && LD="$ac_prog"
      ;;
  "")
    # If it fails, then pretend we aren't using GCC.
    ac_prog=ld
    ;;
  *)
    # If it is relative, then search for the first ld in PATH.
    with_gnu_ld=unknown
    ;;
  esac
elif test "$with_gnu_ld" = yes; then
  echo "$as_me:$LINENO: checking for GNU ld" >&5
echo $ECHO_N "checking for GNU ld... $ECHO_C" >&6
else
  echo "$as_me:$LINENO: checking for non-GNU ld" >&5
echo $ECHO_N "checking for non-GNU ld... $ECHO_C" >&6
fi
if test "${lt_cv_path_LD+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  if test -z "$LD"; then
  lt_save_ifs="$IFS"; IFS=$PATH_SEPARATOR
  for ac_dir in $PATH; do
    IFS="$lt_save_ifs"
    test -z "$ac_dir" && ac_dir=.
    if test -f "$ac_dir/$ac_prog" || test -f "$ac_dir/$ac_prog$ac_exeext"; then
      lt_cv_path_LD="$ac_dir/$ac_prog"
      # Check to see if the program is GNU ld.  I'd rather use --version,
      # but apparently some variants of GNU ld only accept -v.
      # Break only if it was the GNU/non-GNU ld that we prefer.
      case `"$lt_cv_path_LD" -v 2>&1 &5
echo "${ECHO_T}$LD" >&6
else
  echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
fi
test -z "$LD" && { { echo "$as_me:$LINENO: error: no acceptable ld found in \$PATH" >&5
echo "$as_me: error: no acceptable ld found in \$PATH" >&2;}
   { (exit 1); exit 1; }; }
echo "$as_me:$LINENO: checking if the linker ($LD) is GNU ld" >&5
echo $ECHO_N "checking if the linker ($LD) is GNU ld... $ECHO_C" >&6
if test "${lt_cv_prog_gnu_ld+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  # I'd rather use --version here, but apparently some GNU lds only accept -v.
case `$LD -v 2>&1 &5
echo "${ECHO_T}$lt_cv_prog_gnu_ld" >&6
with_gnu_ld=$lt_cv_prog_gnu_ld


echo "$as_me:$LINENO: checking for $LD option to reload object files" >&5
echo $ECHO_N "checking for $LD option to reload object files... $ECHO_C" >&6
if test "${lt_cv_ld_reload_flag+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  lt_cv_ld_reload_flag='-r'
fi
echo "$as_me:$LINENO: result: $lt_cv_ld_reload_flag" >&5
echo "${ECHO_T}$lt_cv_ld_reload_flag" >&6
reload_flag=$lt_cv_ld_reload_flag
case $reload_flag in
"" | " "*) ;;
*) reload_flag=" $reload_flag" ;;
esac
reload_cmds='$LD$reload_flag -o $output$reload_objs'
case $host_os in
  darwin*)
    if test "$GCC" = yes; then
      reload_cmds='$LTCC $LTCFLAGS -nostdlib ${wl}-r -o $output$reload_objs'
    else
      reload_cmds='$LD$reload_flag -o $output$reload_objs'
    fi
    ;;
esac

echo "$as_me:$LINENO: checking for BSD-compatible nm" >&5
echo $ECHO_N "checking for BSD-compatible nm... $ECHO_C" >&6
if test "${lt_cv_path_NM+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  if test -n "$NM"; then
  # Let the user override the test.
  lt_cv_path_NM="$NM"
else
  lt_nm_to_check="${ac_tool_prefix}nm"
  if test -n "$ac_tool_prefix" && test "$build" = "$host"; then
    lt_nm_to_check="$lt_nm_to_check nm"
  fi
  for lt_tmp_nm in $lt_nm_to_check; do
    lt_save_ifs="$IFS"; IFS=$PATH_SEPARATOR
    for ac_dir in $PATH /usr/ccs/bin/elf /usr/ccs/bin /usr/ucb /bin; do
      IFS="$lt_save_ifs"
      test -z "$ac_dir" && ac_dir=.
      tmp_nm="$ac_dir/$lt_tmp_nm"
      if test -f "$tmp_nm" || test -f "$tmp_nm$ac_exeext" ; then
	# Check to see if the nm accepts a BSD-compat flag.
	# Adding the `sed 1q' prevents false positives on HP-UX, which says:
	#   nm: unknown option "B" ignored
	# Tru64's nm complains that /dev/null is an invalid object file
	case `"$tmp_nm" -B /dev/null 2>&1 | sed '1q'` in
	*/dev/null* | *'Invalid file or object type'*)
	  lt_cv_path_NM="$tmp_nm -B"
	  break
	  ;;
	*)
	  case `"$tmp_nm" -p /dev/null 2>&1 | sed '1q'` in
	  */dev/null*)
	    lt_cv_path_NM="$tmp_nm -p"
	    break
	    ;;
	  *)
	    lt_cv_path_NM=${lt_cv_path_NM="$tmp_nm"} # keep the first match, but
	    continue # so that we can try to find one that supports BSD flags
	    ;;
	  esac
	  ;;
	esac
      fi
    done
    IFS="$lt_save_ifs"
  done
  test -z "$lt_cv_path_NM" && lt_cv_path_NM=nm
fi
fi
echo "$as_me:$LINENO: result: $lt_cv_path_NM" >&5
echo "${ECHO_T}$lt_cv_path_NM" >&6
NM="$lt_cv_path_NM"

echo "$as_me:$LINENO: checking how to recognise dependent libraries" >&5
echo $ECHO_N "checking how to recognise dependent libraries... $ECHO_C" >&6
if test "${lt_cv_deplibs_check_method+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  lt_cv_file_magic_cmd='$MAGIC_CMD'
lt_cv_file_magic_test_file=
lt_cv_deplibs_check_method='unknown'
# Need to set the preceding variable on all platforms that support
# interlibrary dependencies.
# 'none' -- dependencies not supported.
# `unknown' -- same as none, but documents that we really don't know.
# 'pass_all' -- all dependencies passed with no checks.
# 'test_compile' -- check by making test program.
# 'file_magic [[regex]]' -- check by looking for files in library path
# which responds to the $file_magic_cmd with a given extended regex.
# If you have `file' or equivalent on your system and you're not sure
# whether `pass_all' will *always* work, you probably want this one.

case $host_os in
aix4* | aix5*)
  lt_cv_deplibs_check_method=pass_all
  ;;

beos*)
  lt_cv_deplibs_check_method=pass_all
  ;;

bsdi[45]*)
  lt_cv_deplibs_check_method='file_magic ELF [0-9][0-9]*-bit [ML]SB (shared object|dynamic lib)'
  lt_cv_file_magic_cmd='/usr/bin/file -L'
  lt_cv_file_magic_test_file=/shlib/libc.so
  ;;

cygwin*)
  # func_win32_libid is a shell function defined in ltmain.sh
  lt_cv_deplibs_check_method='file_magic ^x86 archive import|^x86 DLL'
  lt_cv_file_magic_cmd='func_win32_libid'
  ;;

mingw* | pw32*)
  # Base MSYS/MinGW do not provide the 'file' command needed by
  # func_win32_libid shell function, so use a weaker test based on 'objdump'.
  lt_cv_deplibs_check_method='file_magic file format pei*-i386(.*architecture: i386)?'
  lt_cv_file_magic_cmd='$OBJDUMP -f'
  ;;

darwin* | rhapsody*)
  lt_cv_deplibs_check_method=pass_all
  ;;

freebsd* | kfreebsd*-gnu | dragonfly*)
  if echo __ELF__ | $CC -E - | grep __ELF__ > /dev/null; then
    case $host_cpu in
    i*86 )
      # Not sure whether the presence of OpenBSD here was a mistake.
      # Let's accept both of them until this is cleared up.
      lt_cv_deplibs_check_method='file_magic (FreeBSD|OpenBSD|DragonFly)/i[3-9]86 (compact )?demand paged shared library'
      lt_cv_file_magic_cmd=/usr/bin/file
      lt_cv_file_magic_test_file=`echo /usr/lib/libc.so.*`
      ;;
    esac
  else
    lt_cv_deplibs_check_method=pass_all
  fi
  ;;

gnu*)
  lt_cv_deplibs_check_method=pass_all
  ;;

hpux10.20* | hpux11*)
  lt_cv_file_magic_cmd=/usr/bin/file
  case $host_cpu in
  ia64*)
    lt_cv_deplibs_check_method='file_magic (s[0-9][0-9][0-9]|ELF-[0-9][0-9]) shared object file - IA64'
    lt_cv_file_magic_test_file=/usr/lib/hpux32/libc.so
    ;;
  hppa*64*)
    lt_cv_deplibs_check_method='file_magic (s[0-9][0-9][0-9]|ELF-[0-9][0-9]) shared object file - PA-RISC [0-9].[0-9]'
    lt_cv_file_magic_test_file=/usr/lib/pa20_64/libc.sl
    ;;
  *)
    lt_cv_deplibs_check_method='file_magic (s[0-9][0-9][0-9]|PA-RISC[0-9].[0-9]) shared library'
    lt_cv_file_magic_test_file=/usr/lib/libc.sl
    ;;
  esac
  ;;

interix3*)
  # PIC code is broken on Interix 3.x, that's why |\.a not |_pic\.a here
  lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so|\.a)$'
  ;;

irix5* | irix6* | nonstopux*)
  case $LD in
  *-32|*"-32 ") libmagic=32-bit;;
  *-n32|*"-n32 ") libmagic=N32;;
  *-64|*"-64 ") libmagic=64-bit;;
  *) libmagic=never-match;;
  esac
  lt_cv_deplibs_check_method=pass_all
  ;;

# This must be Linux ELF.
linux*)
  lt_cv_deplibs_check_method=pass_all
  ;;

netbsd*)
  if echo __ELF__ | $CC -E - | grep __ELF__ > /dev/null; then
    lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so\.[0-9]+\.[0-9]+|_pic\.a)$'
  else
    lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so|_pic\.a)$'
  fi
  ;;

newos6*)
  lt_cv_deplibs_check_method='file_magic ELF [0-9][0-9]*-bit [ML]SB (executable|dynamic lib)'
  lt_cv_file_magic_cmd=/usr/bin/file
  lt_cv_file_magic_test_file=/usr/lib/libnls.so
  ;;

nto-qnx*)
  lt_cv_deplibs_check_method=unknown
  ;;

openbsd*)
  if test -z "`echo __ELF__ | $CC -E - | grep __ELF__`" || test "$host_os-$host_cpu" = "openbsd2.8-powerpc"; then
    lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so\.[0-9]+\.[0-9]+|\.so|_pic\.a)$'
  else
    lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so\.[0-9]+\.[0-9]+|_pic\.a)$'
  fi
  ;;

osf3* | osf4* | osf5*)
  lt_cv_deplibs_check_method=pass_all
  ;;

solaris*)
  lt_cv_deplibs_check_method=pass_all
  ;;

sysv4 | sysv4.3*)
  case $host_vendor in
  motorola)
    lt_cv_deplibs_check_method='file_magic ELF [0-9][0-9]*-bit [ML]SB (shared object|dynamic lib) M[0-9][0-9]* Version [0-9]'
    lt_cv_file_magic_test_file=`echo /usr/lib/libc.so*`
    ;;
  ncr)
    lt_cv_deplibs_check_method=pass_all
    ;;
  sequent)
    lt_cv_file_magic_cmd='/bin/file'
    lt_cv_deplibs_check_method='file_magic ELF [0-9][0-9]*-bit [LM]SB (shared object|dynamic lib )'
    ;;
  sni)
    lt_cv_file_magic_cmd='/bin/file'
    lt_cv_deplibs_check_method="file_magic ELF [0-9][0-9]*-bit [LM]SB dynamic lib"
    lt_cv_file_magic_test_file=/lib/libc.so
    ;;
  siemens)
    lt_cv_deplibs_check_method=pass_all
    ;;
  pc)
    lt_cv_deplibs_check_method=pass_all
    ;;
  esac
  ;;

sysv5* | sco3.2v5* | sco5v6* | unixware* | OpenUNIX* | sysv4*uw2*)
  lt_cv_deplibs_check_method=pass_all
  ;;
esac

fi
echo "$as_me:$LINENO: result: $lt_cv_deplibs_check_method" >&5
echo "${ECHO_T}$lt_cv_deplibs_check_method" >&6
file_magic_cmd=$lt_cv_file_magic_cmd
deplibs_check_method=$lt_cv_deplibs_check_method
test -z "$deplibs_check_method" && deplibs_check_method=unknown




# If no C compiler was specified, use CC.
LTCC=${LTCC-"$CC"}

# If no C compiler flags were specified, use CFLAGS.
LTCFLAGS=${LTCFLAGS-"$CFLAGS"}

# Allow CC to be a program name with arguments.
compiler=$CC

# Check whether --enable-libtool-lock or --disable-libtool-lock was given.
if test "${enable_libtool_lock+set}" = set; then
  enableval="$enable_libtool_lock"

fi;
test "x$enable_libtool_lock" != xno && enable_libtool_lock=yes

# Some flags need to be propagated to the compiler or linker for good
# libtool support.
case $host in
ia64-*-hpux*)
  # Find out which ABI we are using.
  echo 'int i;' > conftest.$ac_ext
  if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; then
    case `/usr/bin/file conftest.$ac_objext` in
    *ELF-32*)
      HPUX_IA64_MODE="32"
      ;;
    *ELF-64*)
      HPUX_IA64_MODE="64"
      ;;
    esac
  fi
  rm -rf conftest*
  ;;
*-*-irix6*)
  # Find out which ABI we are using.
  echo '#line 14728 "configure"' > conftest.$ac_ext
  if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; then
   if test "$lt_cv_prog_gnu_ld" = yes; then
    case `/usr/bin/file conftest.$ac_objext` in
    *32-bit*)
      LD="${LD-ld} -melf32bsmip"
      ;;
    *N32*)
      LD="${LD-ld} -melf32bmipn32"
      ;;
    *64-bit*)
      LD="${LD-ld} -melf64bmip"
      ;;
    esac
   else
    case `/usr/bin/file conftest.$ac_objext` in
    *32-bit*)
      LD="${LD-ld} -32"
      ;;
    *N32*)
      LD="${LD-ld} -n32"
      ;;
    *64-bit*)
      LD="${LD-ld} -64"
      ;;
    esac
   fi
  fi
  rm -rf conftest*
  ;;

x86_64-*linux*|ppc*-*linux*|powerpc*-*linux*|s390*-*linux*|sparc*-*linux*)
  # Find out which ABI we are using.
  echo 'int i;' > conftest.$ac_ext
  if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; then
    case `/usr/bin/file conftest.o` in
    *32-bit*)
      case $host in
        x86_64-*linux*)
          LD="${LD-ld} -m elf_i386"
          ;;
        ppc64-*linux*|powerpc64-*linux*)
          LD="${LD-ld} -m elf32ppclinux"
          ;;
        s390x-*linux*)
          LD="${LD-ld} -m elf_s390"
          ;;
        sparc64-*linux*)
          LD="${LD-ld} -m elf32_sparc"
          ;;
      esac
      ;;
    *64-bit*)
      case $host in
        x86_64-*linux*)
          LD="${LD-ld} -m elf_x86_64"
          ;;
        ppc*-*linux*|powerpc*-*linux*)
          LD="${LD-ld} -m elf64ppc"
          ;;
        s390*-*linux*)
          LD="${LD-ld} -m elf64_s390"
          ;;
        sparc*-*linux*)
          LD="${LD-ld} -m elf64_sparc"
          ;;
      esac
      ;;
    esac
  fi
  rm -rf conftest*
  ;;

*-*-sco3.2v5*)
  # On SCO OpenServer 5, we need -belf to get full-featured binaries.
  SAVE_CFLAGS="$CFLAGS"
  CFLAGS="$CFLAGS -belf"
  echo "$as_me:$LINENO: checking whether the C compiler needs -belf" >&5
echo $ECHO_N "checking whether the C compiler needs -belf... $ECHO_C" >&6
if test "${lt_cv_cc_needs_belf+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu

     cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */

int
main ()
{

  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  lt_cv_cc_needs_belf=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

lt_cv_cc_needs_belf=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
     ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu

fi
echo "$as_me:$LINENO: result: $lt_cv_cc_needs_belf" >&5
echo "${ECHO_T}$lt_cv_cc_needs_belf" >&6
  if test x"$lt_cv_cc_needs_belf" != x"yes"; then
    # this is probably gcc 2.8.0, egcs 1.0 or newer; no need for -belf
    CFLAGS="$SAVE_CFLAGS"
  fi
  ;;
sparc*-*solaris*)
  # Find out which ABI we are using.
  echo 'int i;' > conftest.$ac_ext
  if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; then
    case `/usr/bin/file conftest.o` in
    *64-bit*)
      case $lt_cv_prog_gnu_ld in
      yes*) LD="${LD-ld} -m elf64_sparc" ;;
      *)    LD="${LD-ld} -64" ;;
      esac
      ;;
    esac
  fi
  rm -rf conftest*
  ;;


esac

need_locks="$enable_libtool_lock"



for ac_header in dlfcn.h
do
as_ac_Header=`echo "ac_cv_header_$ac_header" | $as_tr_sh`
if eval "test \"\${$as_ac_Header+set}\" = set"; then
  echo "$as_me:$LINENO: checking for $ac_header" >&5
echo $ECHO_N "checking for $ac_header... $ECHO_C" >&6
if eval "test \"\${$as_ac_Header+set}\" = set"; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
fi
echo "$as_me:$LINENO: result: `eval echo '${'$as_ac_Header'}'`" >&5
echo "${ECHO_T}`eval echo '${'$as_ac_Header'}'`" >&6
else
  # Is the header compilable?
echo "$as_me:$LINENO: checking $ac_header usability" >&5
echo $ECHO_N "checking $ac_header usability... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
$ac_includes_default
#include <$ac_header>
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_header_compiler=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_header_compiler=no
fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext
echo "$as_me:$LINENO: result: $ac_header_compiler" >&5
echo "${ECHO_T}$ac_header_compiler" >&6

# Is the header present?
echo "$as_me:$LINENO: checking $ac_header presence" >&5
echo $ECHO_N "checking $ac_header presence... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include <$ac_header>
_ACEOF
if { (eval echo "$as_me:$LINENO: \"$ac_cpp conftest.$ac_ext\"") >&5
  (eval $ac_cpp conftest.$ac_ext) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } >/dev/null; then
  if test -s conftest.err; then
    ac_cpp_err=$ac_c_preproc_warn_flag
    ac_cpp_err=$ac_cpp_err$ac_c_werror_flag
  else
    ac_cpp_err=
  fi
else
  ac_cpp_err=yes
fi
if test -z "$ac_cpp_err"; then
  ac_header_preproc=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

  ac_header_preproc=no
fi
rm -f conftest.err conftest.$ac_ext
echo "$as_me:$LINENO: result: $ac_header_preproc" >&5
echo "${ECHO_T}$ac_header_preproc" >&6

# So?  What about this header?
case $ac_header_compiler:$ac_header_preproc:$ac_c_preproc_warn_flag in
  yes:no: )
    { echo "$as_me:$LINENO: WARNING: $ac_header: accepted by the compiler, rejected by the preprocessor!" >&5
echo "$as_me: WARNING: $ac_header: accepted by the compiler, rejected by the preprocessor!" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: proceeding with the compiler's result" >&5
echo "$as_me: WARNING: $ac_header: proceeding with the compiler's result" >&2;}
    ac_header_preproc=yes
    ;;
  no:yes:* )
    { echo "$as_me:$LINENO: WARNING: $ac_header: present but cannot be compiled" >&5
echo "$as_me: WARNING: $ac_header: present but cannot be compiled" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header:     check for missing prerequisite headers?" >&5
echo "$as_me: WARNING: $ac_header:     check for missing prerequisite headers?" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: see the Autoconf documentation" >&5
echo "$as_me: WARNING: $ac_header: see the Autoconf documentation" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header:     section \"Present But Cannot Be Compiled\"" >&5
echo "$as_me: WARNING: $ac_header:     section \"Present But Cannot Be Compiled\"" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: proceeding with the preprocessor's result" >&5
echo "$as_me: WARNING: $ac_header: proceeding with the preprocessor's result" >&2;}
    { echo "$as_me:$LINENO: WARNING: $ac_header: in the future, the compiler will take precedence" >&5
echo "$as_me: WARNING: $ac_header: in the future, the compiler will take precedence" >&2;}
    (
      cat <<\_ASBOX
## ------------------------------------------ ##
## Report this to the AC_PACKAGE_NAME lists.  ##
## ------------------------------------------ ##
_ASBOX
    ) |
      sed "s/^/$as_me: WARNING:     /" >&2
    ;;
esac
echo "$as_me:$LINENO: checking for $ac_header" >&5
echo $ECHO_N "checking for $ac_header... $ECHO_C" >&6
if eval "test \"\${$as_ac_Header+set}\" = set"; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  eval "$as_ac_Header=\$ac_header_preproc"
fi
echo "$as_me:$LINENO: result: `eval echo '${'$as_ac_Header'}'`" >&5
echo "${ECHO_T}`eval echo '${'$as_ac_Header'}'`" >&6

fi
if test `eval echo '${'$as_ac_Header'}'` = yes; then
  cat >>confdefs.h <<_ACEOF
#define `echo "HAVE_$ac_header" | $as_tr_cpp` 1
_ACEOF

fi

done



if test -n "$CXX" && ( test "X$CXX" != "Xno" &&
    ( (test "X$CXX" = "Xg++" && `g++ -v >/dev/null 2>&1` ) ||
    (test "X$CXX" != "Xg++"))) ; then
  ac_ext=cc
ac_cpp='$CXXCPP $CPPFLAGS'
ac_compile='$CXX -c $CXXFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CXX -o conftest$ac_exeext $CXXFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_cxx_compiler_gnu
echo "$as_me:$LINENO: checking how to run the C++ preprocessor" >&5
echo $ECHO_N "checking how to run the C++ preprocessor... $ECHO_C" >&6
if test -z "$CXXCPP"; then
  if test "${ac_cv_prog_CXXCPP+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
      # Double quotes because CXXCPP needs to be expanded
    for CXXCPP in "$CXX -E" "/lib/cpp"
    do
      ac_preproc_ok=false
for ac_cxx_preproc_warn_flag in '' yes
do
  # Use a header file that comes with gcc, so configuring glibc
  # with a fresh cross-compiler works.
  # Prefer  to  if __STDC__ is defined, since
  #  exists even on freestanding compilers.
  # On the NeXT, cc -E runs the code through the compiler's parser,
  # not just through cpp. "Syntax error" is here to catch this case.
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#ifdef __STDC__
# include 
#else
# include 
#endif
		     Syntax error
_ACEOF
if { (eval echo "$as_me:$LINENO: \"$ac_cpp conftest.$ac_ext\"") >&5
  (eval $ac_cpp conftest.$ac_ext) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } >/dev/null; then
  if test -s conftest.err; then
    ac_cpp_err=$ac_cxx_preproc_warn_flag
    ac_cpp_err=$ac_cpp_err$ac_cxx_werror_flag
  else
    ac_cpp_err=
  fi
else
  ac_cpp_err=yes
fi
if test -z "$ac_cpp_err"; then
  :
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

  # Broken: fails on valid input.
continue
fi
rm -f conftest.err conftest.$ac_ext

  # OK, works on sane cases.  Now check whether non-existent headers
  # can be detected and how.
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include 
_ACEOF
if { (eval echo "$as_me:$LINENO: \"$ac_cpp conftest.$ac_ext\"") >&5
  (eval $ac_cpp conftest.$ac_ext) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } >/dev/null; then
  if test -s conftest.err; then
    ac_cpp_err=$ac_cxx_preproc_warn_flag
    ac_cpp_err=$ac_cpp_err$ac_cxx_werror_flag
  else
    ac_cpp_err=
  fi
else
  ac_cpp_err=yes
fi
if test -z "$ac_cpp_err"; then
  # Broken: success on invalid input.
continue
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

  # Passes both tests.
ac_preproc_ok=:
break
fi
rm -f conftest.err conftest.$ac_ext

done
# Because of `break', _AC_PREPROC_IFELSE's cleaning code was skipped.
rm -f conftest.err conftest.$ac_ext
if $ac_preproc_ok; then
  break
fi

    done
    ac_cv_prog_CXXCPP=$CXXCPP

fi
  CXXCPP=$ac_cv_prog_CXXCPP
else
  ac_cv_prog_CXXCPP=$CXXCPP
fi
echo "$as_me:$LINENO: result: $CXXCPP" >&5
echo "${ECHO_T}$CXXCPP" >&6
ac_preproc_ok=false
for ac_cxx_preproc_warn_flag in '' yes
do
  # Use a header file that comes with gcc, so configuring glibc
  # with a fresh cross-compiler works.
  # Prefer  to  if __STDC__ is defined, since
  #  exists even on freestanding compilers.
  # On the NeXT, cc -E runs the code through the compiler's parser,
  # not just through cpp. "Syntax error" is here to catch this case.
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#ifdef __STDC__
# include 
#else
# include 
#endif
		     Syntax error
_ACEOF
if { (eval echo "$as_me:$LINENO: \"$ac_cpp conftest.$ac_ext\"") >&5
  (eval $ac_cpp conftest.$ac_ext) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } >/dev/null; then
  if test -s conftest.err; then
    ac_cpp_err=$ac_cxx_preproc_warn_flag
    ac_cpp_err=$ac_cpp_err$ac_cxx_werror_flag
  else
    ac_cpp_err=
  fi
else
  ac_cpp_err=yes
fi
if test -z "$ac_cpp_err"; then
  :
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

  # Broken: fails on valid input.
continue
fi
rm -f conftest.err conftest.$ac_ext

  # OK, works on sane cases.  Now check whether non-existent headers
  # can be detected and how.
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include 
_ACEOF
if { (eval echo "$as_me:$LINENO: \"$ac_cpp conftest.$ac_ext\"") >&5
  (eval $ac_cpp conftest.$ac_ext) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } >/dev/null; then
  if test -s conftest.err; then
    ac_cpp_err=$ac_cxx_preproc_warn_flag
    ac_cpp_err=$ac_cpp_err$ac_cxx_werror_flag
  else
    ac_cpp_err=
  fi
else
  ac_cpp_err=yes
fi
if test -z "$ac_cpp_err"; then
  # Broken: success on invalid input.
continue
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

  # Passes both tests.
ac_preproc_ok=:
break
fi
rm -f conftest.err conftest.$ac_ext

done
# Because of `break', _AC_PREPROC_IFELSE's cleaning code was skipped.
rm -f conftest.err conftest.$ac_ext
if $ac_preproc_ok; then
  :
else
  { { echo "$as_me:$LINENO: error: C++ preprocessor \"$CXXCPP\" fails sanity check
See \`config.log' for more details." >&5
echo "$as_me: error: C++ preprocessor \"$CXXCPP\" fails sanity check
See \`config.log' for more details." >&2;}
   { (exit 1); exit 1; }; }
fi

ac_ext=cc
ac_cpp='$CXXCPP $CPPFLAGS'
ac_compile='$CXX -c $CXXFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CXX -o conftest$ac_exeext $CXXFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_cxx_compiler_gnu

fi


# Autoconf 2.13's AC_OBJEXT and AC_EXEEXT macros only works for C compilers!

# find the maximum length of command line arguments
echo "$as_me:$LINENO: checking the maximum length of command line arguments" >&5
echo $ECHO_N "checking the maximum length of command line arguments... $ECHO_C" >&6
if test "${lt_cv_sys_max_cmd_len+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
    i=0
  teststring="ABCD"

  case $build_os in
  msdosdjgpp*)
    # On DJGPP, this test can blow up pretty badly due to problems in libc
    # (any single argument exceeding 2000 bytes causes a buffer overrun
    # during glob expansion).  Even if it were fixed, the result of this
    # check would be larger than it should be.
    lt_cv_sys_max_cmd_len=12288;    # 12K is about right
    ;;

  gnu*)
    # Under GNU Hurd, this test is not required because there is
    # no limit to the length of command line arguments.
    # Libtool will interpret -1 as no limit whatsoever
    lt_cv_sys_max_cmd_len=-1;
    ;;

  cygwin* | mingw*)
    # On Win9x/ME, this test blows up -- it succeeds, but takes
    # about 5 minutes as the teststring grows exponentially.
    # Worse, since 9x/ME are not pre-emptively multitasking,
    # you end up with a "frozen" computer, even though with patience
    # the test eventually succeeds (with a max line length of 256k).
    # Instead, let's just punt: use the minimum linelength reported by
    # all of the supported platforms: 8192 (on NT/2K/XP).
    lt_cv_sys_max_cmd_len=8192;
    ;;

  amigaos*)
    # On AmigaOS with pdksh, this test takes hours, literally.
    # So we just punt and use a minimum line length of 8192.
    lt_cv_sys_max_cmd_len=8192;
    ;;

  netbsd* | freebsd* | openbsd* | darwin* | dragonfly*)
    # This has been around since 386BSD, at least.  Likely further.
    if test -x /sbin/sysctl; then
      lt_cv_sys_max_cmd_len=`/sbin/sysctl -n kern.argmax`
    elif test -x /usr/sbin/sysctl; then
      lt_cv_sys_max_cmd_len=`/usr/sbin/sysctl -n kern.argmax`
    else
      lt_cv_sys_max_cmd_len=65536	# usable default for all BSDs
    fi
    # And add a safety zone
    lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \/ 4`
    lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \* 3`
    ;;

  interix*)
    # We know the value 262144 and hardcode it with a safety zone (like BSD)
    lt_cv_sys_max_cmd_len=196608
    ;;

  osf*)
    # Dr. Hans Ekkehard Plesser reports seeing a kernel panic running configure
    # due to this test when exec_disable_arg_limit is 1 on Tru64. It is not
    # nice to cause kernel panics so lets avoid the loop below.
    # First set a reasonable default.
    lt_cv_sys_max_cmd_len=16384
    #
    if test -x /sbin/sysconfig; then
      case `/sbin/sysconfig -q proc exec_disable_arg_limit` in
        *1*) lt_cv_sys_max_cmd_len=-1 ;;
      esac
    fi
    ;;
  sco3.2v5*)
    lt_cv_sys_max_cmd_len=102400
    ;;
  sysv5* | sco5v6* | sysv4.2uw2*)
    kargmax=`grep ARG_MAX /etc/conf/cf.d/stune 2>/dev/null`
    if test -n "$kargmax"; then
      lt_cv_sys_max_cmd_len=`echo $kargmax | sed 's/.*[ 	]//'`
    else
      lt_cv_sys_max_cmd_len=32768
    fi
    ;;
  *)
    # If test is not a shell built-in, we'll probably end up computing a
    # maximum length that is only half of the actual maximum length, but
    # we can't tell.
    SHELL=${SHELL-${CONFIG_SHELL-/bin/sh}}
    while (test "X"`$SHELL $0 --fallback-echo "X$teststring" 2>/dev/null` \
	       = "XX$teststring") >/dev/null 2>&1 &&
	    new_result=`expr "X$teststring" : ".*" 2>&1` &&
	    lt_cv_sys_max_cmd_len=$new_result &&
	    test $i != 17 # 1/2 MB should be enough
    do
      i=`expr $i + 1`
      teststring=$teststring$teststring
    done
    teststring=
    # Add a significant safety factor because C++ compilers can tack on massive
    # amounts of additional arguments before passing them to the linker.
    # It appears as though 1/2 is a usable value.
    lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \/ 2`
    ;;
  esac

fi

if test -n $lt_cv_sys_max_cmd_len ; then
  echo "$as_me:$LINENO: result: $lt_cv_sys_max_cmd_len" >&5
echo "${ECHO_T}$lt_cv_sys_max_cmd_len" >&6
else
  echo "$as_me:$LINENO: result: none" >&5
echo "${ECHO_T}none" >&6
fi




# Check for command to grab the raw symbol name followed by C symbol from nm.
echo "$as_me:$LINENO: checking command to parse $NM output from $compiler object" >&5
echo $ECHO_N "checking command to parse $NM output from $compiler object... $ECHO_C" >&6
if test "${lt_cv_sys_global_symbol_pipe+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else

# These are sane defaults that work on at least a few old systems.
# [They come from Ultrix.  What could be older than Ultrix?!! ;)]

# Character class describing NM global symbol codes.
symcode='[BCDEGRST]'

# Regexp to match symbols that can be accessed directly from C.
sympat='\([_A-Za-z][_A-Za-z0-9]*\)'

# Transform an extracted symbol line into a proper C declaration
lt_cv_sys_global_symbol_to_cdecl="sed -n -e 's/^. .* \(.*\)$/extern int \1;/p'"

# Transform an extracted symbol line into symbol name and symbol address
lt_cv_sys_global_symbol_to_c_name_address="sed -n -e 's/^: \([^ ]*\) $/  {\\\"\1\\\", (lt_ptr) 0},/p' -e 's/^$symcode \([^ ]*\) \([^ ]*\)$/  {\"\2\", (lt_ptr) \&\2},/p'"

# Define system-specific variables.
case $host_os in
aix*)
  symcode='[BCDT]'
  ;;
cygwin* | mingw* | pw32*)
  symcode='[ABCDGISTW]'
  ;;
hpux*) # Its linker distinguishes data from code symbols
  if test "$host_cpu" = ia64; then
    symcode='[ABCDEGRST]'
  fi
  lt_cv_sys_global_symbol_to_cdecl="sed -n -e 's/^T .* \(.*\)$/extern int \1();/p' -e 's/^$symcode* .* \(.*\)$/extern char \1;/p'"
  lt_cv_sys_global_symbol_to_c_name_address="sed -n -e 's/^: \([^ ]*\) $/  {\\\"\1\\\", (lt_ptr) 0},/p' -e 's/^$symcode* \([^ ]*\) \([^ ]*\)$/  {\"\2\", (lt_ptr) \&\2},/p'"
  ;;
linux*)
  if test "$host_cpu" = ia64; then
    symcode='[ABCDGIRSTW]'
    lt_cv_sys_global_symbol_to_cdecl="sed -n -e 's/^T .* \(.*\)$/extern int \1();/p' -e 's/^$symcode* .* \(.*\)$/extern char \1;/p'"
    lt_cv_sys_global_symbol_to_c_name_address="sed -n -e 's/^: \([^ ]*\) $/  {\\\"\1\\\", (lt_ptr) 0},/p' -e 's/^$symcode* \([^ ]*\) \([^ ]*\)$/  {\"\2\", (lt_ptr) \&\2},/p'"
  fi
  ;;
irix* | nonstopux*)
  symcode='[BCDEGRST]'
  ;;
osf*)
  symcode='[BCDEGQRST]'
  ;;
solaris*)
  symcode='[BDRT]'
  ;;
sco3.2v5*)
  symcode='[DT]'
  ;;
sysv4.2uw2*)
  symcode='[DT]'
  ;;
sysv5* | sco5v6* | unixware* | OpenUNIX*)
  symcode='[ABDT]'
  ;;
sysv4)
  symcode='[DFNSTU]'
  ;;
esac

# Handle CRLF in mingw tool chain
opt_cr=
case $build_os in
mingw*)
  opt_cr=`echo 'x\{0,1\}' | tr x '\015'` # option cr in regexp
  ;;
esac

# If we're using GNU nm, then use its standard symbol codes.
case `$NM -V 2>&1` in
*GNU* | *'with BFD'*)
  symcode='[ABCDGIRSTW]' ;;
esac

# Try without a prefix undercore, then with it.
for ac_symprfx in "" "_"; do

  # Transform symcode, sympat, and symprfx into a raw symbol and a C symbol.
  symxfrm="\\1 $ac_symprfx\\2 \\2"

  # Write the raw and C identifiers.
  lt_cv_sys_global_symbol_pipe="sed -n -e 's/^.*[ 	]\($symcode$symcode*\)[ 	][ 	]*$ac_symprfx$sympat$opt_cr$/$symxfrm/p'"

  # Check to see that the pipe works correctly.
  pipe_works=no

  rm -f conftest*
  cat > conftest.$ac_ext <&5
  (eval $ac_compile) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; then
    # Now try to grab the symbols.
    nlist=conftest.nm
    if { (eval echo "$as_me:$LINENO: \"$NM conftest.$ac_objext \| $lt_cv_sys_global_symbol_pipe \> $nlist\"") >&5
  (eval $NM conftest.$ac_objext \| $lt_cv_sys_global_symbol_pipe \> $nlist) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } && test -s "$nlist"; then
      # Try sorting and uniquifying the output.
      if sort "$nlist" | uniq > "$nlist"T; then
	mv -f "$nlist"T "$nlist"
      else
	rm -f "$nlist"T
      fi

      # Make sure that we snagged all the symbols we need.
      if grep ' nm_test_var$' "$nlist" >/dev/null; then
	if grep ' nm_test_func$' "$nlist" >/dev/null; then
	  cat < conftest.$ac_ext
#ifdef __cplusplus
extern "C" {
#endif

EOF
	  # Now generate the symbol file.
	  eval "$lt_cv_sys_global_symbol_to_cdecl"' < "$nlist" | grep -v main >> conftest.$ac_ext'

	  cat <> conftest.$ac_ext
#if defined (__STDC__) && __STDC__
# define lt_ptr_t void *
#else
# define lt_ptr_t char *
# define const
#endif

/* The mapping between symbol names and symbols. */
const struct {
  const char *name;
  lt_ptr_t address;
}
lt_preloaded_symbols[] =
{
EOF
	  $SED "s/^$symcode$symcode* \(.*\) \(.*\)$/  {\"\2\", (lt_ptr_t) \&\2},/" < "$nlist" | grep -v main >> conftest.$ac_ext
	  cat <<\EOF >> conftest.$ac_ext
  {0, (lt_ptr_t) 0}
};

#ifdef __cplusplus
}
#endif
EOF
	  # Now try linking the two files.
	  mv conftest.$ac_objext conftstm.$ac_objext
	  lt_save_LIBS="$LIBS"
	  lt_save_CFLAGS="$CFLAGS"
	  LIBS="conftstm.$ac_objext"
	  CFLAGS="$CFLAGS$lt_prog_compiler_no_builtin_flag"
	  if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } && test -s conftest${ac_exeext}; then
	    pipe_works=yes
	  fi
	  LIBS="$lt_save_LIBS"
	  CFLAGS="$lt_save_CFLAGS"
	else
	  echo "cannot find nm_test_func in $nlist" >&5
	fi
      else
	echo "cannot find nm_test_var in $nlist" >&5
      fi
    else
      echo "cannot run $lt_cv_sys_global_symbol_pipe" >&5
    fi
  else
    echo "$progname: failed program was:" >&5
    cat conftest.$ac_ext >&5
  fi
  rm -f conftest* conftst*

  # Do not use the global_symbol_pipe unless it works.
  if test "$pipe_works" = yes; then
    break
  else
    lt_cv_sys_global_symbol_pipe=
  fi
done

fi

if test -z "$lt_cv_sys_global_symbol_pipe"; then
  lt_cv_sys_global_symbol_to_cdecl=
fi
if test -z "$lt_cv_sys_global_symbol_pipe$lt_cv_sys_global_symbol_to_cdecl"; then
  echo "$as_me:$LINENO: result: failed" >&5
echo "${ECHO_T}failed" >&6
else
  echo "$as_me:$LINENO: result: ok" >&5
echo "${ECHO_T}ok" >&6
fi

echo "$as_me:$LINENO: checking for objdir" >&5
echo $ECHO_N "checking for objdir... $ECHO_C" >&6
if test "${lt_cv_objdir+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  rm -f .libs 2>/dev/null
mkdir .libs 2>/dev/null
if test -d .libs; then
  lt_cv_objdir=.libs
else
  # MS-DOS does not allow filenames that begin with a dot.
  lt_cv_objdir=_libs
fi
rmdir .libs 2>/dev/null
fi
echo "$as_me:$LINENO: result: $lt_cv_objdir" >&5
echo "${ECHO_T}$lt_cv_objdir" >&6
objdir=$lt_cv_objdir





case $host_os in
aix3*)
  # AIX sometimes has problems with the GCC collect2 program.  For some
  # reason, if we set the COLLECT_NAMES environment variable, the problems
  # vanish in a puff of smoke.
  if test "X${COLLECT_NAMES+set}" != Xset; then
    COLLECT_NAMES=
    export COLLECT_NAMES
  fi
  ;;
esac

# Sed substitution that helps us do robust quoting.  It backslashifies
# metacharacters that are still active within double-quoted strings.
Xsed='sed -e 1s/^X//'
sed_quote_subst='s/\([\\"\\`$\\\\]\)/\\\1/g'

# Same as above, but do not quote variable references.
double_quote_subst='s/\([\\"\\`\\\\]\)/\\\1/g'

# Sed substitution to delay expansion of an escaped shell variable in a
# double_quote_subst'ed string.
delay_variable_subst='s/\\\\\\\\\\\$/\\\\\\$/g'

# Sed substitution to avoid accidental globbing in evaled expressions
no_glob_subst='s/\*/\\\*/g'

# Constants:
rm="rm -f"

# Global variables:
default_ofile=libtool
can_build_shared=yes

# All known linkers require a `.a' archive for static linking (except MSVC,
# which needs '.lib').
libext=a
ltmain="$ac_aux_dir/ltmain.sh"
ofile="$default_ofile"
with_gnu_ld="$lt_cv_prog_gnu_ld"

if test -n "$ac_tool_prefix"; then
  # Extract the first word of "${ac_tool_prefix}ar", so it can be a program name with args.
set dummy ${ac_tool_prefix}ar; ac_word=$2
echo "$as_me:$LINENO: checking for $ac_word" >&5
echo $ECHO_N "checking for $ac_word... $ECHO_C" >&6
if test "${ac_cv_prog_AR+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  if test -n "$AR"; then
  ac_cv_prog_AR="$AR" # Let the user override the test.
else
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
  IFS=$as_save_IFS
  test -z "$as_dir" && as_dir=.
  for ac_exec_ext in '' $ac_executable_extensions; do
  if $as_executable_p "$as_dir/$ac_word$ac_exec_ext"; then
    ac_cv_prog_AR="${ac_tool_prefix}ar"
    echo "$as_me:$LINENO: found $as_dir/$ac_word$ac_exec_ext" >&5
    break 2
  fi
done
done

fi
fi
AR=$ac_cv_prog_AR
if test -n "$AR"; then
  echo "$as_me:$LINENO: result: $AR" >&5
echo "${ECHO_T}$AR" >&6
else
  echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
fi

fi
if test -z "$ac_cv_prog_AR"; then
  ac_ct_AR=$AR
  # Extract the first word of "ar", so it can be a program name with args.
set dummy ar; ac_word=$2
echo "$as_me:$LINENO: checking for $ac_word" >&5
echo $ECHO_N "checking for $ac_word... $ECHO_C" >&6
if test "${ac_cv_prog_ac_ct_AR+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  if test -n "$ac_ct_AR"; then
  ac_cv_prog_ac_ct_AR="$ac_ct_AR" # Let the user override the test.
else
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
  IFS=$as_save_IFS
  test -z "$as_dir" && as_dir=.
  for ac_exec_ext in '' $ac_executable_extensions; do
  if $as_executable_p "$as_dir/$ac_word$ac_exec_ext"; then
    ac_cv_prog_ac_ct_AR="ar"
    echo "$as_me:$LINENO: found $as_dir/$ac_word$ac_exec_ext" >&5
    break 2
  fi
done
done

  test -z "$ac_cv_prog_ac_ct_AR" && ac_cv_prog_ac_ct_AR="false"
fi
fi
ac_ct_AR=$ac_cv_prog_ac_ct_AR
if test -n "$ac_ct_AR"; then
  echo "$as_me:$LINENO: result: $ac_ct_AR" >&5
echo "${ECHO_T}$ac_ct_AR" >&6
else
  echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
fi

  AR=$ac_ct_AR
else
  AR="$ac_cv_prog_AR"
fi

if test -n "$ac_tool_prefix"; then
  # Extract the first word of "${ac_tool_prefix}ranlib", so it can be a program name with args.
set dummy ${ac_tool_prefix}ranlib; ac_word=$2
echo "$as_me:$LINENO: checking for $ac_word" >&5
echo $ECHO_N "checking for $ac_word... $ECHO_C" >&6
if test "${ac_cv_prog_RANLIB+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  if test -n "$RANLIB"; then
  ac_cv_prog_RANLIB="$RANLIB" # Let the user override the test.
else
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
  IFS=$as_save_IFS
  test -z "$as_dir" && as_dir=.
  for ac_exec_ext in '' $ac_executable_extensions; do
  if $as_executable_p "$as_dir/$ac_word$ac_exec_ext"; then
    ac_cv_prog_RANLIB="${ac_tool_prefix}ranlib"
    echo "$as_me:$LINENO: found $as_dir/$ac_word$ac_exec_ext" >&5
    break 2
  fi
done
done

fi
fi
RANLIB=$ac_cv_prog_RANLIB
if test -n "$RANLIB"; then
  echo "$as_me:$LINENO: result: $RANLIB" >&5
echo "${ECHO_T}$RANLIB" >&6
else
  echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
fi

fi
if test -z "$ac_cv_prog_RANLIB"; then
  ac_ct_RANLIB=$RANLIB
  # Extract the first word of "ranlib", so it can be a program name with args.
set dummy ranlib; ac_word=$2
echo "$as_me:$LINENO: checking for $ac_word" >&5
echo $ECHO_N "checking for $ac_word... $ECHO_C" >&6
if test "${ac_cv_prog_ac_ct_RANLIB+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  if test -n "$ac_ct_RANLIB"; then
  ac_cv_prog_ac_ct_RANLIB="$ac_ct_RANLIB" # Let the user override the test.
else
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
  IFS=$as_save_IFS
  test -z "$as_dir" && as_dir=.
  for ac_exec_ext in '' $ac_executable_extensions; do
  if $as_executable_p "$as_dir/$ac_word$ac_exec_ext"; then
    ac_cv_prog_ac_ct_RANLIB="ranlib"
    echo "$as_me:$LINENO: found $as_dir/$ac_word$ac_exec_ext" >&5
    break 2
  fi
done
done

  test -z "$ac_cv_prog_ac_ct_RANLIB" && ac_cv_prog_ac_ct_RANLIB=":"
fi
fi
ac_ct_RANLIB=$ac_cv_prog_ac_ct_RANLIB
if test -n "$ac_ct_RANLIB"; then
  echo "$as_me:$LINENO: result: $ac_ct_RANLIB" >&5
echo "${ECHO_T}$ac_ct_RANLIB" >&6
else
  echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
fi

  RANLIB=$ac_ct_RANLIB
else
  RANLIB="$ac_cv_prog_RANLIB"
fi

if test -n "$ac_tool_prefix"; then
  # Extract the first word of "${ac_tool_prefix}strip", so it can be a program name with args.
set dummy ${ac_tool_prefix}strip; ac_word=$2
echo "$as_me:$LINENO: checking for $ac_word" >&5
echo $ECHO_N "checking for $ac_word... $ECHO_C" >&6
if test "${ac_cv_prog_STRIP+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  if test -n "$STRIP"; then
  ac_cv_prog_STRIP="$STRIP" # Let the user override the test.
else
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
  IFS=$as_save_IFS
  test -z "$as_dir" && as_dir=.
  for ac_exec_ext in '' $ac_executable_extensions; do
  if $as_executable_p "$as_dir/$ac_word$ac_exec_ext"; then
    ac_cv_prog_STRIP="${ac_tool_prefix}strip"
    echo "$as_me:$LINENO: found $as_dir/$ac_word$ac_exec_ext" >&5
    break 2
  fi
done
done

fi
fi
STRIP=$ac_cv_prog_STRIP
if test -n "$STRIP"; then
  echo "$as_me:$LINENO: result: $STRIP" >&5
echo "${ECHO_T}$STRIP" >&6
else
  echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
fi

fi
if test -z "$ac_cv_prog_STRIP"; then
  ac_ct_STRIP=$STRIP
  # Extract the first word of "strip", so it can be a program name with args.
set dummy strip; ac_word=$2
echo "$as_me:$LINENO: checking for $ac_word" >&5
echo $ECHO_N "checking for $ac_word... $ECHO_C" >&6
if test "${ac_cv_prog_ac_ct_STRIP+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  if test -n "$ac_ct_STRIP"; then
  ac_cv_prog_ac_ct_STRIP="$ac_ct_STRIP" # Let the user override the test.
else
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
  IFS=$as_save_IFS
  test -z "$as_dir" && as_dir=.
  for ac_exec_ext in '' $ac_executable_extensions; do
  if $as_executable_p "$as_dir/$ac_word$ac_exec_ext"; then
    ac_cv_prog_ac_ct_STRIP="strip"
    echo "$as_me:$LINENO: found $as_dir/$ac_word$ac_exec_ext" >&5
    break 2
  fi
done
done

  test -z "$ac_cv_prog_ac_ct_STRIP" && ac_cv_prog_ac_ct_STRIP=":"
fi
fi
ac_ct_STRIP=$ac_cv_prog_ac_ct_STRIP
if test -n "$ac_ct_STRIP"; then
  echo "$as_me:$LINENO: result: $ac_ct_STRIP" >&5
echo "${ECHO_T}$ac_ct_STRIP" >&6
else
  echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
fi

  STRIP=$ac_ct_STRIP
else
  STRIP="$ac_cv_prog_STRIP"
fi


old_CC="$CC"
old_CFLAGS="$CFLAGS"

# Set sane defaults for various variables
test -z "$AR" && AR=ar
test -z "$AR_FLAGS" && AR_FLAGS=cru
test -z "$AS" && AS=as
test -z "$CC" && CC=cc
test -z "$LTCC" && LTCC=$CC
test -z "$LTCFLAGS" && LTCFLAGS=$CFLAGS
test -z "$DLLTOOL" && DLLTOOL=dlltool
test -z "$LD" && LD=ld
test -z "$LN_S" && LN_S="ln -s"
test -z "$MAGIC_CMD" && MAGIC_CMD=file
test -z "$NM" && NM=nm
test -z "$SED" && SED=sed
test -z "$OBJDUMP" && OBJDUMP=objdump
test -z "$RANLIB" && RANLIB=:
test -z "$STRIP" && STRIP=:
test -z "$ac_objext" && ac_objext=o

# Determine commands to create old-style static archives.
old_archive_cmds='$AR $AR_FLAGS $oldlib$oldobjs$old_deplibs'
old_postinstall_cmds='chmod 644 $oldlib'
old_postuninstall_cmds=

if test -n "$RANLIB"; then
  case $host_os in
  openbsd*)
    old_postinstall_cmds="$old_postinstall_cmds~\$RANLIB -t \$oldlib"
    ;;
  *)
    old_postinstall_cmds="$old_postinstall_cmds~\$RANLIB \$oldlib"
    ;;
  esac
  old_archive_cmds="$old_archive_cmds~\$RANLIB \$oldlib"
fi

for cc_temp in $compiler""; do
  case $cc_temp in
    compile | *[\\/]compile | ccache | *[\\/]ccache ) ;;
    distcc | *[\\/]distcc | purify | *[\\/]purify ) ;;
    \-*) ;;
    *) break;;
  esac
done
cc_basename=`$echo "X$cc_temp" | $Xsed -e 's%.*/%%' -e "s%^$host_alias-%%"`


# Only perform the check for file, if the check method requires it
case $deplibs_check_method in
file_magic*)
  if test "$file_magic_cmd" = '$MAGIC_CMD'; then
    echo "$as_me:$LINENO: checking for ${ac_tool_prefix}file" >&5
echo $ECHO_N "checking for ${ac_tool_prefix}file... $ECHO_C" >&6
if test "${lt_cv_path_MAGIC_CMD+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  case $MAGIC_CMD in
[\\/*] |  ?:[\\/]*)
  lt_cv_path_MAGIC_CMD="$MAGIC_CMD" # Let the user override the test with a path.
  ;;
*)
  lt_save_MAGIC_CMD="$MAGIC_CMD"
  lt_save_ifs="$IFS"; IFS=$PATH_SEPARATOR
  ac_dummy="/usr/bin$PATH_SEPARATOR$PATH"
  for ac_dir in $ac_dummy; do
    IFS="$lt_save_ifs"
    test -z "$ac_dir" && ac_dir=.
    if test -f $ac_dir/${ac_tool_prefix}file; then
      lt_cv_path_MAGIC_CMD="$ac_dir/${ac_tool_prefix}file"
      if test -n "$file_magic_test_file"; then
	case $deplibs_check_method in
	"file_magic "*)
	  file_magic_regex=`expr "$deplibs_check_method" : "file_magic \(.*\)"`
	  MAGIC_CMD="$lt_cv_path_MAGIC_CMD"
	  if eval $file_magic_cmd \$file_magic_test_file 2> /dev/null |
	    $EGREP "$file_magic_regex" > /dev/null; then
	    :
	  else
	    cat <&2

*** Warning: the command libtool uses to detect shared libraries,
*** $file_magic_cmd, produces output that libtool cannot recognize.
*** The result is that libtool may fail to recognize shared libraries
*** as such.  This will affect the creation of libtool libraries that
*** depend on shared libraries, but programs linked with such libtool
*** libraries will work regardless of this problem.  Nevertheless, you
*** may want to report the problem to your system manager and/or to
*** bug-libtool@gnu.org

EOF
	  fi ;;
	esac
      fi
      break
    fi
  done
  IFS="$lt_save_ifs"
  MAGIC_CMD="$lt_save_MAGIC_CMD"
  ;;
esac
fi

MAGIC_CMD="$lt_cv_path_MAGIC_CMD"
if test -n "$MAGIC_CMD"; then
  echo "$as_me:$LINENO: result: $MAGIC_CMD" >&5
echo "${ECHO_T}$MAGIC_CMD" >&6
else
  echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
fi

if test -z "$lt_cv_path_MAGIC_CMD"; then
  if test -n "$ac_tool_prefix"; then
    echo "$as_me:$LINENO: checking for file" >&5
echo $ECHO_N "checking for file... $ECHO_C" >&6
if test "${lt_cv_path_MAGIC_CMD+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  case $MAGIC_CMD in
[\\/*] |  ?:[\\/]*)
  lt_cv_path_MAGIC_CMD="$MAGIC_CMD" # Let the user override the test with a path.
  ;;
*)
  lt_save_MAGIC_CMD="$MAGIC_CMD"
  lt_save_ifs="$IFS"; IFS=$PATH_SEPARATOR
  ac_dummy="/usr/bin$PATH_SEPARATOR$PATH"
  for ac_dir in $ac_dummy; do
    IFS="$lt_save_ifs"
    test -z "$ac_dir" && ac_dir=.
    if test -f $ac_dir/file; then
      lt_cv_path_MAGIC_CMD="$ac_dir/file"
      if test -n "$file_magic_test_file"; then
	case $deplibs_check_method in
	"file_magic "*)
	  file_magic_regex=`expr "$deplibs_check_method" : "file_magic \(.*\)"`
	  MAGIC_CMD="$lt_cv_path_MAGIC_CMD"
	  if eval $file_magic_cmd \$file_magic_test_file 2> /dev/null |
	    $EGREP "$file_magic_regex" > /dev/null; then
	    :
	  else
	    cat <&2

*** Warning: the command libtool uses to detect shared libraries,
*** $file_magic_cmd, produces output that libtool cannot recognize.
*** The result is that libtool may fail to recognize shared libraries
*** as such.  This will affect the creation of libtool libraries that
*** depend on shared libraries, but programs linked with such libtool
*** libraries will work regardless of this problem.  Nevertheless, you
*** may want to report the problem to your system manager and/or to
*** bug-libtool@gnu.org

EOF
	  fi ;;
	esac
      fi
      break
    fi
  done
  IFS="$lt_save_ifs"
  MAGIC_CMD="$lt_save_MAGIC_CMD"
  ;;
esac
fi

MAGIC_CMD="$lt_cv_path_MAGIC_CMD"
if test -n "$MAGIC_CMD"; then
  echo "$as_me:$LINENO: result: $MAGIC_CMD" >&5
echo "${ECHO_T}$MAGIC_CMD" >&6
else
  echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
fi

  else
    MAGIC_CMD=:
  fi
fi

  fi
  ;;
esac

enable_dlopen=no
enable_win32_dll=no

# Check whether --enable-libtool-lock or --disable-libtool-lock was given.
if test "${enable_libtool_lock+set}" = set; then
  enableval="$enable_libtool_lock"

fi;
test "x$enable_libtool_lock" != xno && enable_libtool_lock=yes


# Check whether --with-pic or --without-pic was given.
if test "${with_pic+set}" = set; then
  withval="$with_pic"
  pic_mode="$withval"
else
  pic_mode=default
fi;
test -z "$pic_mode" && pic_mode=default

# Check if we have a version mismatch between libtool.m4 and ltmain.sh.
#
# Note:  This should be in AC_LIBTOOL_SETUP, _after_ $ltmain have been defined.
#        We also should do it _before_ AC_LIBTOOL_LANG_C_CONFIG that actually
#        calls AC_LIBTOOL_CONFIG and creates libtool.
#
echo "$as_me:$LINENO: checking for correct ltmain.sh version" >&5
echo $ECHO_N "checking for correct ltmain.sh version... $ECHO_C" >&6
if test "x$ltmain" = "x" ; then
  echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
  { { echo "$as_me:$LINENO: error:

*** [Gentoo] sanity check failed! ***
*** \$ltmain is not defined, please check the patch for consistency! ***
" >&5
echo "$as_me: error:

*** [Gentoo] sanity check failed! ***
*** \$ltmain is not defined, please check the patch for consistency! ***
" >&2;}
   { (exit 1); exit 1; }; }
fi
gentoo_lt_version="1.5.22"
gentoo_ltmain_version=`sed -n '/^[ 	]*VERSION=/{s/^[ 	]*VERSION=//;p;q;}' "$ltmain"`
if test "x$gentoo_lt_version" != "x$gentoo_ltmain_version" ; then
  echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
  { { echo "$as_me:$LINENO: error:

*** [Gentoo] sanity check failed! ***
*** libtool.m4 and ltmain.sh have a version mismatch! ***
*** (libtool.m4 = $gentoo_lt_version, ltmain.sh = $gentoo_ltmain_version) ***

Please run:

  libtoolize --copy --force

if appropriate, please contact the maintainer of this
package (or your distribution) for help.
" >&5
echo "$as_me: error:

*** [Gentoo] sanity check failed! ***
*** libtool.m4 and ltmain.sh have a version mismatch! ***
*** (libtool.m4 = $gentoo_lt_version, ltmain.sh = $gentoo_ltmain_version) ***

Please run:

  libtoolize --copy --force

if appropriate, please contact the maintainer of this
package (or your distribution) for help.
" >&2;}
   { (exit 1); exit 1; }; }
else
  echo "$as_me:$LINENO: result: yes" >&5
echo "${ECHO_T}yes" >&6
fi


# Use C for the default configuration in the libtool script
tagname=
lt_save_CC="$CC"
ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu


# Source file extension for C test sources.
ac_ext=c

# Object file extension for compiled C test sources.
objext=o
objext=$objext

# Code to be used in simple compile tests
lt_simple_compile_test_code="int some_variable = 0;\n"

# Code to be used in simple link tests
lt_simple_link_test_code='int main(){return(0);}\n'


# If no C compiler was specified, use CC.
LTCC=${LTCC-"$CC"}

# If no C compiler flags were specified, use CFLAGS.
LTCFLAGS=${LTCFLAGS-"$CFLAGS"}

# Allow CC to be a program name with arguments.
compiler=$CC


# save warnings/boilerplate of simple test code
ac_outfile=conftest.$ac_objext
printf "$lt_simple_compile_test_code" >conftest.$ac_ext
eval "$ac_compile" 2>&1 >/dev/null | $SED '/^$/d; /^ *+/d' >conftest.err
_lt_compiler_boilerplate=`cat conftest.err`
$rm conftest*

ac_outfile=conftest.$ac_objext
printf "$lt_simple_link_test_code" >conftest.$ac_ext
eval "$ac_link" 2>&1 >/dev/null | $SED '/^$/d; /^ *+/d' >conftest.err
_lt_linker_boilerplate=`cat conftest.err`
$rm conftest*


## CAVEAT EMPTOR:
## There is no encapsulation within the following macros, do not change
## the running order or otherwise move them around unless you know exactly
## what you are doing...

lt_prog_compiler_no_builtin_flag=

if test "$GCC" = yes; then
  lt_prog_compiler_no_builtin_flag=' -fno-builtin'


echo "$as_me:$LINENO: checking if $compiler supports -fno-rtti -fno-exceptions" >&5
echo $ECHO_N "checking if $compiler supports -fno-rtti -fno-exceptions... $ECHO_C" >&6
if test "${lt_cv_prog_compiler_rtti_exceptions+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  lt_cv_prog_compiler_rtti_exceptions=no
  ac_outfile=conftest.$ac_objext
   printf "$lt_simple_compile_test_code" > conftest.$ac_ext
   lt_compiler_flag="-fno-rtti -fno-exceptions"
   # Insert the option either (1) after the last *FLAGS variable, or
   # (2) before a word containing "conftest.", or (3) at the end.
   # Note that $ac_compile itself does not contain backslashes and begins
   # with a dollar sign (not a hyphen), so the echo should work correctly.
   # The option is referenced via a variable to avoid confusing sed.
   lt_compile=`echo "$ac_compile" | $SED \
   -e 's:.*FLAGS}\{0,1\} :&$lt_compiler_flag :; t' \
   -e 's: [^ ]*conftest\.: $lt_compiler_flag&:; t' \
   -e 's:$: $lt_compiler_flag:'`
   (eval echo "\"\$as_me:16280: $lt_compile\"" >&5)
   (eval "$lt_compile" 2>conftest.err)
   ac_status=$?
   cat conftest.err >&5
   echo "$as_me:16284: \$? = $ac_status" >&5
   if (exit $ac_status) && test -s "$ac_outfile"; then
     # The compiler can only warn and ignore the option if not recognized
     # So say no if there are warnings other than the usual output.
     $echo "X$_lt_compiler_boilerplate" | $Xsed -e '/^$/d' >conftest.exp
     $SED '/^$/d; /^ *+/d' conftest.err >conftest.er2
     if test ! -s conftest.er2 || diff conftest.exp conftest.er2 >/dev/null; then
       lt_cv_prog_compiler_rtti_exceptions=yes
     fi
   fi
   $rm conftest*

fi
echo "$as_me:$LINENO: result: $lt_cv_prog_compiler_rtti_exceptions" >&5
echo "${ECHO_T}$lt_cv_prog_compiler_rtti_exceptions" >&6

if test x"$lt_cv_prog_compiler_rtti_exceptions" = xyes; then
    lt_prog_compiler_no_builtin_flag="$lt_prog_compiler_no_builtin_flag -fno-rtti -fno-exceptions"
else
    :
fi

fi

lt_prog_compiler_wl=
lt_prog_compiler_pic=
lt_prog_compiler_static=

echo "$as_me:$LINENO: checking for $compiler option to produce PIC" >&5
echo $ECHO_N "checking for $compiler option to produce PIC... $ECHO_C" >&6

  if test "$GCC" = yes; then
    lt_prog_compiler_wl='-Wl,'
    lt_prog_compiler_static='-static'

    case $host_os in
      aix*)
      # All AIX code is PIC.
      if test "$host_cpu" = ia64; then
	# AIX 5 now supports IA64 processor
	lt_prog_compiler_static='-Bstatic'
      fi
      ;;

    amigaos*)
      # FIXME: we need at least 68020 code to build shared libraries, but
      # adding the `-m68020' flag to GCC prevents building anything better,
      # like `-m68040'.
      lt_prog_compiler_pic='-m68020 -resident32 -malways-restore-a4'
      ;;

    beos* | cygwin* | irix5* | irix6* | nonstopux* | osf3* | osf4* | osf5*)
      # PIC is the default for these OSes.
      ;;

    mingw* | pw32* | os2*)
      # This hack is so that the source file can tell whether it is being
      # built for inclusion in a dll (and should export symbols for example).
      lt_prog_compiler_pic='-DDLL_EXPORT'
      ;;

    darwin* | rhapsody*)
      # PIC is the default on this platform
      # Common symbols not allowed in MH_DYLIB files
      lt_prog_compiler_pic='-fno-common'
      ;;

    interix3*)
      # Interix 3.x gcc -fpic/-fPIC options generate broken code.
      # Instead, we relocate shared libraries at runtime.
      ;;

    msdosdjgpp*)
      # Just because we use GCC doesn't mean we suddenly get shared libraries
      # on systems that don't support them.
      lt_prog_compiler_can_build_shared=no
      enable_shared=no
      ;;

    sysv4*MP*)
      if test -d /usr/nec; then
	lt_prog_compiler_pic=-Kconform_pic
      fi
      ;;

    hpux*)
      # PIC is the default for IA64 HP-UX and 64-bit HP-UX, but
      # not for PA HP-UX.
      case $host_cpu in
      hppa*64*|ia64*)
	# +Z the default
	;;
      *)
	lt_prog_compiler_pic='-fPIC'
	;;
      esac
      ;;

    *)
      lt_prog_compiler_pic='-fPIC'
      ;;
    esac
  else
    # PORTME Check for flag to pass linker flags through the system compiler.
    case $host_os in
    aix*)
      lt_prog_compiler_wl='-Wl,'
      if test "$host_cpu" = ia64; then
	# AIX 5 now supports IA64 processor
	lt_prog_compiler_static='-Bstatic'
      else
	lt_prog_compiler_static='-bnso -bI:/lib/syscalls.exp'
      fi
      ;;
      darwin*)
        # PIC is the default on this platform
        # Common symbols not allowed in MH_DYLIB files
       case $cc_basename in
         xlc*)
         lt_prog_compiler_pic='-qnocommon'
         lt_prog_compiler_wl='-Wl,'
         ;;
       esac
       ;;

    mingw* | pw32* | os2*)
      # This hack is so that the source file can tell whether it is being
      # built for inclusion in a dll (and should export symbols for example).
      lt_prog_compiler_pic='-DDLL_EXPORT'
      ;;

    hpux9* | hpux10* | hpux11*)
      lt_prog_compiler_wl='-Wl,'
      # PIC is the default for IA64 HP-UX and 64-bit HP-UX, but
      # not for PA HP-UX.
      case $host_cpu in
      hppa*64*|ia64*)
	# +Z the default
	;;
      *)
	lt_prog_compiler_pic='+Z'
	;;
      esac
      # Is there a better lt_prog_compiler_static that works with the bundled CC?
      lt_prog_compiler_static='${wl}-a ${wl}archive'
      ;;

    irix5* | irix6* | nonstopux*)
      lt_prog_compiler_wl='-Wl,'
      # PIC (with -KPIC) is the default.
      lt_prog_compiler_static='-non_shared'
      ;;

    newsos6)
      lt_prog_compiler_pic='-KPIC'
      lt_prog_compiler_static='-Bstatic'
      ;;

    linux*)
      case $cc_basename in
      icc* | ecc*)
	lt_prog_compiler_wl='-Wl,'
	lt_prog_compiler_pic='-KPIC'
	lt_prog_compiler_static='-static'
        ;;
      pgcc* | pgf77* | pgf90* | pgf95*)
        # Portland Group compilers (*not* the Pentium gcc compiler,
	# which looks to be a dead project)
	lt_prog_compiler_wl='-Wl,'
	lt_prog_compiler_pic='-fpic'
	lt_prog_compiler_static='-Bstatic'
        ;;
      ccc*)
        lt_prog_compiler_wl='-Wl,'
        # All Alpha code is PIC.
        lt_prog_compiler_static='-non_shared'
        ;;
      esac
      ;;

    osf3* | osf4* | osf5*)
      lt_prog_compiler_wl='-Wl,'
      # All OSF/1 code is PIC.
      lt_prog_compiler_static='-non_shared'
      ;;

    solaris*)
      lt_prog_compiler_pic='-KPIC'
      lt_prog_compiler_static='-Bstatic'
      case $cc_basename in
      f77* | f90* | f95*)
	lt_prog_compiler_wl='-Qoption ld ';;
      *)
	lt_prog_compiler_wl='-Wl,';;
      esac
      ;;

    sunos4*)
      lt_prog_compiler_wl='-Qoption ld '
      lt_prog_compiler_pic='-PIC'
      lt_prog_compiler_static='-Bstatic'
      ;;

    sysv4 | sysv4.2uw2* | sysv4.3*)
      lt_prog_compiler_wl='-Wl,'
      lt_prog_compiler_pic='-KPIC'
      lt_prog_compiler_static='-Bstatic'
      ;;

    sysv4*MP*)
      if test -d /usr/nec ;then
	lt_prog_compiler_pic='-Kconform_pic'
	lt_prog_compiler_static='-Bstatic'
      fi
      ;;

    sysv5* | unixware* | sco3.2v5* | sco5v6* | OpenUNIX*)
      lt_prog_compiler_wl='-Wl,'
      lt_prog_compiler_pic='-KPIC'
      lt_prog_compiler_static='-Bstatic'
      ;;

    unicos*)
      lt_prog_compiler_wl='-Wl,'
      lt_prog_compiler_can_build_shared=no
      ;;

    uts4*)
      lt_prog_compiler_pic='-pic'
      lt_prog_compiler_static='-Bstatic'
      ;;

    *)
      lt_prog_compiler_can_build_shared=no
      ;;
    esac
  fi

echo "$as_me:$LINENO: result: $lt_prog_compiler_pic" >&5
echo "${ECHO_T}$lt_prog_compiler_pic" >&6

#
# Check to make sure the PIC flag actually works.
#
if test -n "$lt_prog_compiler_pic"; then

echo "$as_me:$LINENO: checking if $compiler PIC flag $lt_prog_compiler_pic works" >&5
echo $ECHO_N "checking if $compiler PIC flag $lt_prog_compiler_pic works... $ECHO_C" >&6
if test "${lt_prog_compiler_pic_works+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  lt_prog_compiler_pic_works=no
  ac_outfile=conftest.$ac_objext
   printf "$lt_simple_compile_test_code" > conftest.$ac_ext
   lt_compiler_flag="$lt_prog_compiler_pic -DPIC"
   # Insert the option either (1) after the last *FLAGS variable, or
   # (2) before a word containing "conftest.", or (3) at the end.
   # Note that $ac_compile itself does not contain backslashes and begins
   # with a dollar sign (not a hyphen), so the echo should work correctly.
   # The option is referenced via a variable to avoid confusing sed.
   lt_compile=`echo "$ac_compile" | $SED \
   -e 's:.*FLAGS}\{0,1\} :&$lt_compiler_flag :; t' \
   -e 's: [^ ]*conftest\.: $lt_compiler_flag&:; t' \
   -e 's:$: $lt_compiler_flag:'`
   (eval echo "\"\$as_me:16548: $lt_compile\"" >&5)
   (eval "$lt_compile" 2>conftest.err)
   ac_status=$?
   cat conftest.err >&5
   echo "$as_me:16552: \$? = $ac_status" >&5
   if (exit $ac_status) && test -s "$ac_outfile"; then
     # The compiler can only warn and ignore the option if not recognized
     # So say no if there are warnings other than the usual output.
     $echo "X$_lt_compiler_boilerplate" | $Xsed -e '/^$/d' >conftest.exp
     $SED '/^$/d; /^ *+/d' conftest.err >conftest.er2
     if test ! -s conftest.er2 || diff conftest.exp conftest.er2 >/dev/null; then
       lt_prog_compiler_pic_works=yes
     fi
   fi
   $rm conftest*

fi
echo "$as_me:$LINENO: result: $lt_prog_compiler_pic_works" >&5
echo "${ECHO_T}$lt_prog_compiler_pic_works" >&6

if test x"$lt_prog_compiler_pic_works" = xyes; then
    case $lt_prog_compiler_pic in
     "" | " "*) ;;
     *) lt_prog_compiler_pic=" $lt_prog_compiler_pic" ;;
     esac
else
    lt_prog_compiler_pic=
     lt_prog_compiler_can_build_shared=no
fi

fi
case $host_os in
  # For platforms which do not support PIC, -DPIC is meaningless:
  *djgpp*)
    lt_prog_compiler_pic=
    ;;
  *)
    lt_prog_compiler_pic="$lt_prog_compiler_pic -DPIC"
    ;;
esac

#
# Check to make sure the static flag actually works.
#
wl=$lt_prog_compiler_wl eval lt_tmp_static_flag=\"$lt_prog_compiler_static\"
echo "$as_me:$LINENO: checking if $compiler static flag $lt_tmp_static_flag works" >&5
echo $ECHO_N "checking if $compiler static flag $lt_tmp_static_flag works... $ECHO_C" >&6
if test "${lt_prog_compiler_static_works+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  lt_prog_compiler_static_works=no
   save_LDFLAGS="$LDFLAGS"
   LDFLAGS="$LDFLAGS $lt_tmp_static_flag"
   printf "$lt_simple_link_test_code" > conftest.$ac_ext
   if (eval $ac_link 2>conftest.err) && test -s conftest$ac_exeext; then
     # The linker can only warn and ignore the option if not recognized
     # So say no if there are warnings
     if test -s conftest.err; then
       # Append any errors to the config.log.
       cat conftest.err 1>&5
       $echo "X$_lt_linker_boilerplate" | $Xsed -e '/^$/d' > conftest.exp
       $SED '/^$/d; /^ *+/d' conftest.err >conftest.er2
       if diff conftest.exp conftest.er2 >/dev/null; then
         lt_prog_compiler_static_works=yes
       fi
     else
       lt_prog_compiler_static_works=yes
     fi
   fi
   $rm conftest*
   LDFLAGS="$save_LDFLAGS"

fi
echo "$as_me:$LINENO: result: $lt_prog_compiler_static_works" >&5
echo "${ECHO_T}$lt_prog_compiler_static_works" >&6

if test x"$lt_prog_compiler_static_works" = xyes; then
    :
else
    lt_prog_compiler_static=
fi


echo "$as_me:$LINENO: checking if $compiler supports -c -o file.$ac_objext" >&5
echo $ECHO_N "checking if $compiler supports -c -o file.$ac_objext... $ECHO_C" >&6
if test "${lt_cv_prog_compiler_c_o+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  lt_cv_prog_compiler_c_o=no
   $rm -r conftest 2>/dev/null
   mkdir conftest
   cd conftest
   mkdir out
   printf "$lt_simple_compile_test_code" > conftest.$ac_ext

   lt_compiler_flag="-o out/conftest2.$ac_objext"
   # Insert the option either (1) after the last *FLAGS variable, or
   # (2) before a word containing "conftest.", or (3) at the end.
   # Note that $ac_compile itself does not contain backslashes and begins
   # with a dollar sign (not a hyphen), so the echo should work correctly.
   lt_compile=`echo "$ac_compile" | $SED \
   -e 's:.*FLAGS}\{0,1\} :&$lt_compiler_flag :; t' \
   -e 's: [^ ]*conftest\.: $lt_compiler_flag&:; t' \
   -e 's:$: $lt_compiler_flag:'`
   (eval echo "\"\$as_me:16652: $lt_compile\"" >&5)
   (eval "$lt_compile" 2>out/conftest.err)
   ac_status=$?
   cat out/conftest.err >&5
   echo "$as_me:16656: \$? = $ac_status" >&5
   if (exit $ac_status) && test -s out/conftest2.$ac_objext
   then
     # The compiler can only warn and ignore the option if not recognized
     # So say no if there are warnings
     $echo "X$_lt_compiler_boilerplate" | $Xsed -e '/^$/d' > out/conftest.exp
     $SED '/^$/d; /^ *+/d' out/conftest.err >out/conftest.er2
     if test ! -s out/conftest.er2 || diff out/conftest.exp out/conftest.er2 >/dev/null; then
       lt_cv_prog_compiler_c_o=yes
     fi
   fi
   chmod u+w . 2>&5
   $rm conftest*
   # SGI C++ compiler will create directory out/ii_files/ for
   # template instantiation
   test -d out/ii_files && $rm out/ii_files/* && rmdir out/ii_files
   $rm out/* && rmdir out
   cd ..
   rmdir conftest
   $rm conftest*

fi
echo "$as_me:$LINENO: result: $lt_cv_prog_compiler_c_o" >&5
echo "${ECHO_T}$lt_cv_prog_compiler_c_o" >&6


hard_links="nottested"
if test "$lt_cv_prog_compiler_c_o" = no && test "$need_locks" != no; then
  # do not overwrite the value of need_locks provided by the user
  echo "$as_me:$LINENO: checking if we can lock with hard links" >&5
echo $ECHO_N "checking if we can lock with hard links... $ECHO_C" >&6
  hard_links=yes
  $rm conftest*
  ln conftest.a conftest.b 2>/dev/null && hard_links=no
  touch conftest.a
  ln conftest.a conftest.b 2>&5 || hard_links=no
  ln conftest.a conftest.b 2>/dev/null && hard_links=no
  echo "$as_me:$LINENO: result: $hard_links" >&5
echo "${ECHO_T}$hard_links" >&6
  if test "$hard_links" = no; then
    { echo "$as_me:$LINENO: WARNING: \`$CC' does not support \`-c -o', so \`make -j' may be unsafe" >&5
echo "$as_me: WARNING: \`$CC' does not support \`-c -o', so \`make -j' may be unsafe" >&2;}
    need_locks=warn
  fi
else
  need_locks=no
fi

echo "$as_me:$LINENO: checking whether the $compiler linker ($LD) supports shared libraries" >&5
echo $ECHO_N "checking whether the $compiler linker ($LD) supports shared libraries... $ECHO_C" >&6

  runpath_var=
  allow_undefined_flag=
  enable_shared_with_static_runtimes=no
  archive_cmds=
  archive_expsym_cmds=
  old_archive_From_new_cmds=
  old_archive_from_expsyms_cmds=
  export_dynamic_flag_spec=
  whole_archive_flag_spec=
  thread_safe_flag_spec=
  hardcode_libdir_flag_spec=
  hardcode_libdir_flag_spec_ld=
  hardcode_libdir_separator=
  hardcode_direct=no
  hardcode_minus_L=no
  hardcode_shlibpath_var=unsupported
  link_all_deplibs=unknown
  hardcode_automatic=no
  module_cmds=
  module_expsym_cmds=
  always_export_symbols=no
  export_symbols_cmds='$NM $libobjs $convenience | $global_symbol_pipe | $SED '\''s/.* //'\'' | sort | uniq > $export_symbols'
  # include_expsyms should be a list of space-separated symbols to be *always*
  # included in the symbol list
  include_expsyms=
  # exclude_expsyms can be an extended regexp of symbols to exclude
  # it will be wrapped by ` (' and `)$', so one must not match beginning or
  # end of line.  Example: `a|bc|.*d.*' will exclude the symbols `a' and `bc',
  # as well as any symbol that contains `d'.
  exclude_expsyms="_GLOBAL_OFFSET_TABLE_"
  # Although _GLOBAL_OFFSET_TABLE_ is a valid symbol C name, most a.out
  # platforms (ab)use it in PIC code, but their linkers get confused if
  # the symbol is explicitly referenced.  Since portable code cannot
  # rely on this symbol name, it's probably fine to never include it in
  # preloaded symbol tables.
  extract_expsyms_cmds=
  # Just being paranoid about ensuring that cc_basename is set.
  for cc_temp in $compiler""; do
  case $cc_temp in
    compile | *[\\/]compile | ccache | *[\\/]ccache ) ;;
    distcc | *[\\/]distcc | purify | *[\\/]purify ) ;;
    \-*) ;;
    *) break;;
  esac
done
cc_basename=`$echo "X$cc_temp" | $Xsed -e 's%.*/%%' -e "s%^$host_alias-%%"`

  case $host_os in
  cygwin* | mingw* | pw32*)
    # FIXME: the MSVC++ port hasn't been tested in a loooong time
    # When not using gcc, we currently assume that we are using
    # Microsoft Visual C++.
    if test "$GCC" != yes; then
      with_gnu_ld=no
    fi
    ;;
  interix*)
    # we just hope/assume this is gcc and not c89 (= MSVC++)
    with_gnu_ld=yes
    ;;
  openbsd*)
    with_gnu_ld=no
    ;;
  esac

  ld_shlibs=yes
  if test "$with_gnu_ld" = yes; then
    # If archive_cmds runs LD, not CC, wlarc should be empty
    wlarc='${wl}'

    # Set some defaults for GNU ld with shared library support. These
    # are reset later if shared libraries are not supported. Putting them
    # here allows them to be overridden if necessary.
    runpath_var=LD_RUN_PATH
    hardcode_libdir_flag_spec='${wl}--rpath ${wl}$libdir'
    export_dynamic_flag_spec='${wl}--export-dynamic'
    # ancient GNU ld didn't support --whole-archive et. al.
    if $LD --help 2>&1 | grep 'no-whole-archive' > /dev/null; then
	whole_archive_flag_spec="$wlarc"'--whole-archive$convenience '"$wlarc"'--no-whole-archive'
      else
  	whole_archive_flag_spec=
    fi
    supports_anon_versioning=no
    case `$LD -v 2>/dev/null` in
      *\ [01].* | *\ 2.[0-9].* | *\ 2.10.*) ;; # catch versions < 2.11
      *\ 2.11.93.0.2\ *) supports_anon_versioning=yes ;; # RH7.3 ...
      *\ 2.11.92.0.12\ *) supports_anon_versioning=yes ;; # Mandrake 8.2 ...
      *\ 2.11.*) ;; # other 2.11 versions
      *) supports_anon_versioning=yes ;;
    esac

    # See if GNU ld supports shared libraries.
    case $host_os in
    aix3* | aix4* | aix5*)
      # On AIX/PPC, the GNU linker is very broken
      if test "$host_cpu" != ia64; then
	ld_shlibs=no
	cat <&2

*** Warning: the GNU linker, at least up to release 2.9.1, is reported
*** to be unable to reliably create shared libraries on AIX.
*** Therefore, libtool is disabling shared libraries support.  If you
*** really care for shared libraries, you may want to modify your PATH
*** so that a non-GNU linker is found, and then restart.

EOF
      fi
      ;;

    amigaos*)
      archive_cmds='$rm $output_objdir/a2ixlibrary.data~$echo "#define NAME $libname" > $output_objdir/a2ixlibrary.data~$echo "#define LIBRARY_ID 1" >> $output_objdir/a2ixlibrary.data~$echo "#define VERSION $major" >> $output_objdir/a2ixlibrary.data~$echo "#define REVISION $revision" >> $output_objdir/a2ixlibrary.data~$AR $AR_FLAGS $lib $libobjs~$RANLIB $lib~(cd $output_objdir && a2ixlibrary -32)'
      hardcode_libdir_flag_spec='-L$libdir'
      hardcode_minus_L=yes

      # Samuel A. Falvo II  reports
      # that the semantics of dynamic libraries on AmigaOS, at least up
      # to version 4, is to share data among multiple programs linked
      # with the same dynamic library.  Since this doesn't match the
      # behavior of shared libraries on other platforms, we can't use
      # them.
      ld_shlibs=no
      ;;

    beos*)
      if $LD --help 2>&1 | grep ': supported targets:.* elf' > /dev/null; then
	allow_undefined_flag=unsupported
	# Joseph Beckenbach  says some releases of gcc
	# support --undefined.  This deserves some investigation.  FIXME
	archive_cmds='$CC -nostart $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib'
      else
	ld_shlibs=no
      fi
      ;;

    cygwin* | mingw* | pw32*)
      # _LT_AC_TAGVAR(hardcode_libdir_flag_spec, ) is actually meaningless,
      # as there is no search path for DLLs.
      hardcode_libdir_flag_spec='-L$libdir'
      allow_undefined_flag=unsupported
      always_export_symbols=no
      enable_shared_with_static_runtimes=yes
      export_symbols_cmds='$NM $libobjs $convenience | $global_symbol_pipe | $SED -e '\''/^[BCDGRS] /s/.* \([^ ]*\)/\1 DATA/'\'' | $SED -e '\''/^[AITW] /s/.* //'\'' | sort | uniq > $export_symbols'

      if $LD --help 2>&1 | grep 'auto-import' > /dev/null; then
        archive_cmds='$CC -shared $libobjs $deplibs $compiler_flags -o $output_objdir/$soname ${wl}--enable-auto-image-base -Xlinker --out-implib -Xlinker $lib'
	# If the export-symbols file already is a .def file (1st line
	# is EXPORTS), use it as is; otherwise, prepend...
	archive_expsym_cmds='if test "x`$SED 1q $export_symbols`" = xEXPORTS; then
	  cp $export_symbols $output_objdir/$soname.def;
	else
	  echo EXPORTS > $output_objdir/$soname.def;
	  cat $export_symbols >> $output_objdir/$soname.def;
	fi~
	$CC -shared $output_objdir/$soname.def $libobjs $deplibs $compiler_flags -o $output_objdir/$soname ${wl}--enable-auto-image-base -Xlinker --out-implib -Xlinker $lib'
      else
	ld_shlibs=no
      fi
      ;;

    interix3*)
      hardcode_direct=no
      hardcode_shlibpath_var=no
      hardcode_libdir_flag_spec='${wl}-rpath,$libdir'
      export_dynamic_flag_spec='${wl}-E'
      # Hack: On Interix 3.x, we cannot compile PIC because of a broken gcc.
      # Instead, shared libraries are loaded at an image base (0x10000000 by
      # default) and relocated if they conflict, which is a slow very memory
      # consuming and fragmenting process.  To avoid this, we pick a random,
      # 256 KiB-aligned image base between 0x50000000 and 0x6FFC0000 at link
      # time.  Moving up from 0x10000000 also allows more sbrk(2) space.
      archive_cmds='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags ${wl}-h,$soname ${wl}--image-base,`expr ${RANDOM-$$} % 4096 / 2 \* 262144 + 1342177280` -o $lib'
      archive_expsym_cmds='sed "s,^,_," $export_symbols >$output_objdir/$soname.expsym~$CC -shared $pic_flag $libobjs $deplibs $compiler_flags ${wl}-h,$soname ${wl}--retain-symbols-file,$output_objdir/$soname.expsym ${wl}--image-base,`expr ${RANDOM-$$} % 4096 / 2 \* 262144 + 1342177280` -o $lib'
      ;;

    linux*)
      if $LD --help 2>&1 | grep ': supported targets:.* elf' > /dev/null; then
	tmp_addflag=
	case $cc_basename,$host_cpu in
	pgcc*)				# Portland Group C compiler
	  whole_archive_flag_spec='${wl}--whole-archive`for conv in $convenience\"\"; do test  -n \"$conv\" && new_convenience=\"$new_convenience,$conv\"; done; $echo \"$new_convenience\"` ${wl}--no-whole-archive'
	  tmp_addflag=' $pic_flag'
	  ;;
	pgf77* | pgf90* | pgf95*)	# Portland Group f77 and f90 compilers
	  whole_archive_flag_spec='${wl}--whole-archive`for conv in $convenience\"\"; do test  -n \"$conv\" && new_convenience=\"$new_convenience,$conv\"; done; $echo \"$new_convenience\"` ${wl}--no-whole-archive'
	  tmp_addflag=' $pic_flag -Mnomain' ;;
	ecc*,ia64* | icc*,ia64*)		# Intel C compiler on ia64
	  tmp_addflag=' -i_dynamic' ;;
	efc*,ia64* | ifort*,ia64*)	# Intel Fortran compiler on ia64
	  tmp_addflag=' -i_dynamic -nofor_main' ;;
	ifc* | ifort*)			# Intel Fortran compiler
	  tmp_addflag=' -nofor_main' ;;
	esac
	archive_cmds='$CC -shared'"$tmp_addflag"' $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib'

	if test $supports_anon_versioning = yes; then
	  archive_expsym_cmds='$echo "{ global:" > $output_objdir/$libname.ver~
  cat $export_symbols | sed -e "s/\(.*\)/\1;/" >> $output_objdir/$libname.ver~
  $echo "local: *; };" >> $output_objdir/$libname.ver~
	  $CC -shared'"$tmp_addflag"' $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-version-script ${wl}$output_objdir/$libname.ver -o $lib'
	fi
      else
	ld_shlibs=no
      fi
      ;;

    netbsd*)
      if echo __ELF__ | $CC -E - | grep __ELF__ >/dev/null; then
	archive_cmds='$LD -Bshareable $libobjs $deplibs $linker_flags -o $lib'
	wlarc=
      else
	archive_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib'
	archive_expsym_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-retain-symbols-file $wl$export_symbols -o $lib'
      fi
      ;;

    solaris*)
      if $LD -v 2>&1 | grep 'BFD 2\.8' > /dev/null; then
	ld_shlibs=no
	cat <&2

*** Warning: The releases 2.8.* of the GNU linker cannot reliably
*** create shared libraries on Solaris systems.  Therefore, libtool
*** is disabling shared libraries support.  We urge you to upgrade GNU
*** binutils to release 2.9.1 or newer.  Another option is to modify
*** your PATH or compiler configuration so that the native linker is
*** used, and then restart.

EOF
      elif $LD --help 2>&1 | grep ': supported targets:.* elf' > /dev/null; then
	archive_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib'
	archive_expsym_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-retain-symbols-file $wl$export_symbols -o $lib'
      else
	ld_shlibs=no
      fi
      ;;

    sysv5* | sco3.2v5* | sco5v6* | unixware* | OpenUNIX*)
      case `$LD -v 2>&1` in
        *\ [01].* | *\ 2.[0-9].* | *\ 2.1[0-5].*)
	ld_shlibs=no
	cat <<_LT_EOF 1>&2

*** Warning: Releases of the GNU linker prior to 2.16.91.0.3 can not
*** reliably create shared libraries on SCO systems.  Therefore, libtool
*** is disabling shared libraries support.  We urge you to upgrade GNU
*** binutils to release 2.16.91.0.3 or newer.  Another option is to modify
*** your PATH or compiler configuration so that the native linker is
*** used, and then restart.

_LT_EOF
	;;
	*)
	  if $LD --help 2>&1 | grep ': supported targets:.* elf' > /dev/null; then
	    hardcode_libdir_flag_spec='`test -z "$SCOABSPATH" && echo ${wl}-rpath,$libdir`'
	    archive_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname,\${SCOABSPATH:+${install_libdir}/}$soname -o $lib'
	    archive_expsym_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname,\${SCOABSPATH:+${install_libdir}/}$soname,-retain-symbols-file,$export_symbols -o $lib'
	  else
	    ld_shlibs=no
	  fi
	;;
      esac
      ;;

    sunos4*)
      archive_cmds='$LD -assert pure-text -Bshareable -o $lib $libobjs $deplibs $linker_flags'
      wlarc=
      hardcode_direct=yes
      hardcode_shlibpath_var=no
      ;;

    *)
      if $LD --help 2>&1 | grep ': supported targets:.* elf' > /dev/null; then
	archive_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib'
	archive_expsym_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-retain-symbols-file $wl$export_symbols -o $lib'
      else
	ld_shlibs=no
      fi
      ;;
    esac

    if test "$ld_shlibs" = no; then
      runpath_var=
      hardcode_libdir_flag_spec=
      export_dynamic_flag_spec=
      whole_archive_flag_spec=
    fi
  else
    # PORTME fill in a description of your system's linker (not GNU ld)
    case $host_os in
    aix3*)
      allow_undefined_flag=unsupported
      always_export_symbols=yes
      archive_expsym_cmds='$LD -o $output_objdir/$soname $libobjs $deplibs $linker_flags -bE:$export_symbols -T512 -H512 -bM:SRE~$AR $AR_FLAGS $lib $output_objdir/$soname'
      # Note: this linker hardcodes the directories in LIBPATH if there
      # are no directories specified by -L.
      hardcode_minus_L=yes
      if test "$GCC" = yes && test -z "$lt_prog_compiler_static"; then
	# Neither direct hardcoding nor static linking is supported with a
	# broken collect2.
	hardcode_direct=unsupported
      fi
      ;;

    aix4* | aix5*)
      if test "$host_cpu" = ia64; then
	# On IA64, the linker does run time linking by default, so we don't
	# have to do anything special.
	aix_use_runtimelinking=no
	exp_sym_flag='-Bexport'
	no_entry_flag=""
      else
	# If we're using GNU nm, then we don't want the "-C" option.
	# -C means demangle to AIX nm, but means don't demangle with GNU nm
	if $NM -V 2>&1 | grep 'GNU' > /dev/null; then
	  export_symbols_cmds='$NM -Bpg $libobjs $convenience | awk '\''{ if (((\$2 == "T") || (\$2 == "D") || (\$2 == "B")) && (substr(\$3,1,1) != ".")) { print \$3 } }'\'' | sort -u > $export_symbols'
	else
	  export_symbols_cmds='$NM -BCpg $libobjs $convenience | awk '\''{ if (((\$2 == "T") || (\$2 == "D") || (\$2 == "B")) && (substr(\$3,1,1) != ".")) { print \$3 } }'\'' | sort -u > $export_symbols'
	fi
	aix_use_runtimelinking=no

	# Test if we are trying to use run time linking or normal
	# AIX style linking. If -brtl is somewhere in LDFLAGS, we
	# need to do runtime linking.
	case $host_os in aix4.[23]|aix4.[23].*|aix5*)
	  for ld_flag in $LDFLAGS; do
  	  if (test $ld_flag = "-brtl" || test $ld_flag = "-Wl,-brtl"); then
  	    aix_use_runtimelinking=yes
  	    break
  	  fi
	  done
	  ;;
	esac

	exp_sym_flag='-bexport'
	no_entry_flag='-bnoentry'
      fi

      # When large executables or shared objects are built, AIX ld can
      # have problems creating the table of contents.  If linking a library
      # or program results in "error TOC overflow" add -mminimal-toc to
      # CXXFLAGS/CFLAGS for g++/gcc.  In the cases where that is not
      # enough to fix the problem, add -Wl,-bbigtoc to LDFLAGS.

      archive_cmds=''
      hardcode_direct=yes
      hardcode_libdir_separator=':'
      link_all_deplibs=yes

      if test "$GCC" = yes; then
	case $host_os in aix4.[012]|aix4.[012].*)
	# We only want to do this on AIX 4.2 and lower, the check
	# below for broken collect2 doesn't work under 4.3+
	  collect2name=`${CC} -print-prog-name=collect2`
	  if test -f "$collect2name" && \
  	   strings "$collect2name" | grep resolve_lib_name >/dev/null
	  then
  	  # We have reworked collect2
  	  hardcode_direct=yes
	  else
  	  # We have old collect2
  	  hardcode_direct=unsupported
  	  # It fails to find uninstalled libraries when the uninstalled
  	  # path is not listed in the libpath.  Setting hardcode_minus_L
  	  # to unsupported forces relinking
  	  hardcode_minus_L=yes
  	  hardcode_libdir_flag_spec='-L$libdir'
  	  hardcode_libdir_separator=
	  fi
	  ;;
	esac
	shared_flag='-shared'
	if test "$aix_use_runtimelinking" = yes; then
	  shared_flag="$shared_flag "'${wl}-G'
	fi
      else
	# not using gcc
	if test "$host_cpu" = ia64; then
  	# VisualAge C++, Version 5.5 for AIX 5L for IA-64, Beta 3 Release
  	# chokes on -Wl,-G. The following line is correct:
	  shared_flag='-G'
	else
	  if test "$aix_use_runtimelinking" = yes; then
	    shared_flag='${wl}-G'
	  else
	    shared_flag='${wl}-bM:SRE'
	  fi
	fi
      fi

      # It seems that -bexpall does not export symbols beginning with
      # underscore (_), so it is better to generate a list of symbols to export.
      always_export_symbols=yes
      if test "$aix_use_runtimelinking" = yes; then
	# Warning - without using the other runtime loading flags (-brtl),
	# -berok will link without error, but may produce a broken library.
	allow_undefined_flag='-berok'
       # Determine the default libpath from the value encoded in an empty executable.
       cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */

int
main ()
{

  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then

aix_libpath=`dump -H conftest$ac_exeext 2>/dev/null | $SED -n -e '/Import File Strings/,/^$/ { /^0/ { s/^0  *\(.*\)$/\1/; p; }
}'`
# Check for a 64-bit object if we didn't find anything.
if test -z "$aix_libpath"; then aix_libpath=`dump -HX64 conftest$ac_exeext 2>/dev/null | $SED -n -e '/Import File Strings/,/^$/ { /^0/ { s/^0  *\(.*\)$/\1/; p; }
}'`; fi
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
if test -z "$aix_libpath"; then aix_libpath="/usr/lib:/lib"; fi

       hardcode_libdir_flag_spec='${wl}-blibpath:$libdir:'"$aix_libpath"
	archive_expsym_cmds="\$CC"' -o $output_objdir/$soname $libobjs $deplibs '"\${wl}$no_entry_flag"' $compiler_flags `if test "x${allow_undefined_flag}" != "x"; then echo "${wl}${allow_undefined_flag}"; else :; fi` '"\${wl}$exp_sym_flag:\$export_symbols $shared_flag"
       else
	if test "$host_cpu" = ia64; then
	  hardcode_libdir_flag_spec='${wl}-R $libdir:/usr/lib:/lib'
	  allow_undefined_flag="-z nodefs"
	  archive_expsym_cmds="\$CC $shared_flag"' -o $output_objdir/$soname $libobjs $deplibs '"\${wl}$no_entry_flag"' $compiler_flags ${wl}${allow_undefined_flag} '"\${wl}$exp_sym_flag:\$export_symbols"
	else
	 # Determine the default libpath from the value encoded in an empty executable.
	 cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */

int
main ()
{

  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then

aix_libpath=`dump -H conftest$ac_exeext 2>/dev/null | $SED -n -e '/Import File Strings/,/^$/ { /^0/ { s/^0  *\(.*\)$/\1/; p; }
}'`
# Check for a 64-bit object if we didn't find anything.
if test -z "$aix_libpath"; then aix_libpath=`dump -HX64 conftest$ac_exeext 2>/dev/null | $SED -n -e '/Import File Strings/,/^$/ { /^0/ { s/^0  *\(.*\)$/\1/; p; }
}'`; fi
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
if test -z "$aix_libpath"; then aix_libpath="/usr/lib:/lib"; fi

	 hardcode_libdir_flag_spec='${wl}-blibpath:$libdir:'"$aix_libpath"
	  # Warning - without using the other run time loading flags,
	  # -berok will link without error, but may produce a broken library.
	  no_undefined_flag=' ${wl}-bernotok'
	  allow_undefined_flag=' ${wl}-berok'
	  # Exported symbols can be pulled into shared objects from archives
	  whole_archive_flag_spec='$convenience'
	  archive_cmds_need_lc=yes
	  # This is similar to how AIX traditionally builds its shared libraries.
	  archive_expsym_cmds="\$CC $shared_flag"' -o $output_objdir/$soname $libobjs $deplibs ${wl}-bnoentry $compiler_flags ${wl}-bE:$export_symbols${allow_undefined_flag}~$AR $AR_FLAGS $output_objdir/$libname$release.a $output_objdir/$soname'
	fi
      fi
      ;;

    amigaos*)
      archive_cmds='$rm $output_objdir/a2ixlibrary.data~$echo "#define NAME $libname" > $output_objdir/a2ixlibrary.data~$echo "#define LIBRARY_ID 1" >> $output_objdir/a2ixlibrary.data~$echo "#define VERSION $major" >> $output_objdir/a2ixlibrary.data~$echo "#define REVISION $revision" >> $output_objdir/a2ixlibrary.data~$AR $AR_FLAGS $lib $libobjs~$RANLIB $lib~(cd $output_objdir && a2ixlibrary -32)'
      hardcode_libdir_flag_spec='-L$libdir'
      hardcode_minus_L=yes
      # see comment about different semantics on the GNU ld section
      ld_shlibs=no
      ;;

    bsdi[45]*)
      export_dynamic_flag_spec=-rdynamic
      ;;

    cygwin* | mingw* | pw32*)
      # When not using gcc, we currently assume that we are using
      # Microsoft Visual C++.
      # hardcode_libdir_flag_spec is actually meaningless, as there is
      # no search path for DLLs.
      hardcode_libdir_flag_spec=' '
      allow_undefined_flag=unsupported
      # Tell ltmain to make .lib files, not .a files.
      libext=lib
      # Tell ltmain to make .dll files, not .so files.
      shrext_cmds=".dll"
      # FIXME: Setting linknames here is a bad hack.
      archive_cmds='$CC -o $lib $libobjs $compiler_flags `echo "$deplibs" | $SED -e '\''s/ -lc$//'\''` -link -dll~linknames='
      # The linker will automatically build a .lib file if we build a DLL.
      old_archive_From_new_cmds='true'
      # FIXME: Should let the user specify the lib program.
      old_archive_cmds='lib /OUT:$oldlib$oldobjs$old_deplibs'
      fix_srcfile_path='`cygpath -w "$srcfile"`'
      enable_shared_with_static_runtimes=yes
      ;;

    darwin* | rhapsody*)
      case $host_os in
        rhapsody* | darwin1.[012])
         allow_undefined_flag='${wl}-undefined ${wl}suppress'
         ;;
       *) # Darwin 1.3 on
         if test -z ${MACOSX_DEPLOYMENT_TARGET} ; then
           allow_undefined_flag='${wl}-flat_namespace ${wl}-undefined ${wl}suppress'
         else
           case ${MACOSX_DEPLOYMENT_TARGET} in
             10.[012])
               allow_undefined_flag='${wl}-flat_namespace ${wl}-undefined ${wl}suppress'
               ;;
             10.*)
               allow_undefined_flag='${wl}-undefined ${wl}dynamic_lookup'
               ;;
           esac
         fi
         ;;
      esac
      archive_cmds_need_lc=no
      hardcode_direct=no
      hardcode_automatic=yes
      hardcode_shlibpath_var=unsupported
      whole_archive_flag_spec=''
      link_all_deplibs=yes
    if test "$GCC" = yes ; then
    	output_verbose_link_cmd='echo'
        archive_cmds='$CC -dynamiclib $allow_undefined_flag -o $lib $libobjs $deplibs $compiler_flags -install_name $rpath/$soname $verstring'
      module_cmds='$CC $allow_undefined_flag -o $lib -bundle $libobjs $deplibs$compiler_flags'
      # Don't fix this by using the ld -exported_symbols_list flag, it doesn't exist in older darwin lds
      archive_expsym_cmds='sed -e "s,#.*,," -e "s,^[    ]*,," -e "s,^\(..*\),_&," < $export_symbols > $output_objdir/${libname}-symbols.expsym~$CC -dynamiclib $allow_undefined_flag -o $lib $libobjs $deplibs $compiler_flags -install_name $rpath/$soname $verstring~nmedit -s $output_objdir/${libname}-symbols.expsym ${lib}'
      module_expsym_cmds='sed -e "s,#.*,," -e "s,^[    ]*,," -e "s,^\(..*\),_&," < $export_symbols > $output_objdir/${libname}-symbols.expsym~$CC $allow_undefined_flag  -o $lib -bundle $libobjs $deplibs$compiler_flags~nmedit -s $output_objdir/${libname}-symbols.expsym ${lib}'
    else
      case $cc_basename in
        xlc*)
         output_verbose_link_cmd='echo'
         archive_cmds='$CC -qmkshrobj $allow_undefined_flag -o $lib $libobjs $deplibs $compiler_flags ${wl}-install_name ${wl}`echo $rpath/$soname` $verstring'
         module_cmds='$CC $allow_undefined_flag -o $lib -bundle $libobjs $deplibs$compiler_flags'
          # Don't fix this by using the ld -exported_symbols_list flag, it doesn't exist in older darwin lds
         archive_expsym_cmds='sed -e "s,#.*,," -e "s,^[    ]*,," -e "s,^\(..*\),_&," < $export_symbols > $output_objdir/${libname}-symbols.expsym~$CC -qmkshrobj $allow_undefined_flag -o $lib $libobjs $deplibs $compiler_flags ${wl}-install_name ${wl}$rpath/$soname $verstring~nmedit -s $output_objdir/${libname}-symbols.expsym ${lib}'
          module_expsym_cmds='sed -e "s,#.*,," -e "s,^[    ]*,," -e "s,^\(..*\),_&," < $export_symbols > $output_objdir/${libname}-symbols.expsym~$CC $allow_undefined_flag  -o $lib -bundle $libobjs $deplibs$compiler_flags~nmedit -s $output_objdir/${libname}-symbols.expsym ${lib}'
          ;;
       *)
         ld_shlibs=no
          ;;
      esac
    fi
      ;;

    dgux*)
      archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags'
      hardcode_libdir_flag_spec='-L$libdir'
      hardcode_shlibpath_var=no
      ;;

    freebsd1*)
      ld_shlibs=no
      ;;

    # FreeBSD 2.2.[012] allows us to include c++rt0.o to get C++ constructor
    # support.  Future versions do this automatically, but an explicit c++rt0.o
    # does not break anything, and helps significantly (at the cost of a little
    # extra space).
    freebsd2.2*)
      archive_cmds='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags /usr/lib/c++rt0.o'
      hardcode_libdir_flag_spec='-R$libdir'
      hardcode_direct=yes
      hardcode_shlibpath_var=no
      ;;

    # Unfortunately, older versions of FreeBSD 2 do not have this feature.
    freebsd2*)
      archive_cmds='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags'
      hardcode_direct=yes
      hardcode_minus_L=yes
      hardcode_shlibpath_var=no
      ;;

    # FreeBSD 3 and greater uses gcc -shared to do shared libraries.
    freebsd* | kfreebsd*-gnu | dragonfly*)
      archive_cmds='$CC -shared -o $lib $libobjs $deplibs $compiler_flags'
      hardcode_libdir_flag_spec='-R$libdir'
      hardcode_direct=yes
      hardcode_shlibpath_var=no
      ;;

    hpux9*)
      if test "$GCC" = yes; then
	archive_cmds='$rm $output_objdir/$soname~$CC -shared -fPIC ${wl}+b ${wl}$install_libdir -o $output_objdir/$soname $libobjs $deplibs $compiler_flags~test $output_objdir/$soname = $lib || mv $output_objdir/$soname $lib'
      else
	archive_cmds='$rm $output_objdir/$soname~$LD -b +b $install_libdir -o $output_objdir/$soname $libobjs $deplibs $linker_flags~test $output_objdir/$soname = $lib || mv $output_objdir/$soname $lib'
      fi
      hardcode_libdir_flag_spec='${wl}+b ${wl}$libdir'
      hardcode_libdir_separator=:
      hardcode_direct=yes

      # hardcode_minus_L: Not really in the search PATH,
      # but as the default location of the library.
      hardcode_minus_L=yes
      export_dynamic_flag_spec='${wl}-E'
      ;;

    hpux10*)
      if test "$GCC" = yes -a "$with_gnu_ld" = no; then
	archive_cmds='$CC -shared -fPIC ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $libobjs $deplibs $compiler_flags'
      else
	archive_cmds='$LD -b +h $soname +b $install_libdir -o $lib $libobjs $deplibs $linker_flags'
      fi
      if test "$with_gnu_ld" = no; then
	hardcode_libdir_flag_spec='${wl}+b ${wl}$libdir'
	hardcode_libdir_separator=:

	hardcode_direct=yes
	export_dynamic_flag_spec='${wl}-E'

	# hardcode_minus_L: Not really in the search PATH,
	# but as the default location of the library.
	hardcode_minus_L=yes
      fi
      ;;

    hpux11*)
      if test "$GCC" = yes -a "$with_gnu_ld" = no; then
	case $host_cpu in
	hppa*64*)
	  archive_cmds='$CC -shared ${wl}+h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags'
	  ;;
	ia64*)
	  archive_cmds='$CC -shared ${wl}+h ${wl}$soname ${wl}+nodefaultrpath -o $lib $libobjs $deplibs $compiler_flags'
	  ;;
	*)
	  archive_cmds='$CC -shared -fPIC ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $libobjs $deplibs $compiler_flags'
	  ;;
	esac
      else
	case $host_cpu in
	hppa*64*)
	  archive_cmds='$CC -b ${wl}+h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags'
	  ;;
	ia64*)
	  archive_cmds='$CC -b ${wl}+h ${wl}$soname ${wl}+nodefaultrpath -o $lib $libobjs $deplibs $compiler_flags'
	  ;;
	*)
	  archive_cmds='$CC -b ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $libobjs $deplibs $compiler_flags'
	  ;;
	esac
      fi
      if test "$with_gnu_ld" = no; then
	hardcode_libdir_flag_spec='${wl}+b ${wl}$libdir'
	hardcode_libdir_separator=:

	case $host_cpu in
	hppa*64*|ia64*)
	  hardcode_libdir_flag_spec_ld='+b $libdir'
	  hardcode_direct=no
	  hardcode_shlibpath_var=no
	  ;;
	*)
	  hardcode_direct=yes
	  export_dynamic_flag_spec='${wl}-E'

	  # hardcode_minus_L: Not really in the search PATH,
	  # but as the default location of the library.
	  hardcode_minus_L=yes
	  ;;
	esac
      fi
      ;;

    irix5* | irix6* | nonstopux*)
      if test "$GCC" = yes; then
	archive_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && echo ${wl}-set_version ${wl}$verstring` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib'
      else
	archive_cmds='$LD -shared $libobjs $deplibs $linker_flags -soname $soname `test -n "$verstring" && echo -set_version $verstring` -update_registry ${output_objdir}/so_locations -o $lib'
	hardcode_libdir_flag_spec_ld='-rpath $libdir'
      fi
      hardcode_libdir_flag_spec='${wl}-rpath ${wl}$libdir'
      hardcode_libdir_separator=:
      link_all_deplibs=yes
      ;;

    netbsd*)
      if echo __ELF__ | $CC -E - | grep __ELF__ >/dev/null; then
	archive_cmds='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags'  # a.out
      else
	archive_cmds='$LD -shared -o $lib $libobjs $deplibs $linker_flags'      # ELF
      fi
      hardcode_libdir_flag_spec='-R$libdir'
      hardcode_direct=yes
      hardcode_shlibpath_var=no
      ;;

    newsos6)
      archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags'
      hardcode_direct=yes
      hardcode_libdir_flag_spec='${wl}-rpath ${wl}$libdir'
      hardcode_libdir_separator=:
      hardcode_shlibpath_var=no
      ;;

    openbsd*)
      hardcode_direct=yes
      hardcode_shlibpath_var=no
      if test -z "`echo __ELF__ | $CC -E - | grep __ELF__`" || test "$host_os-$host_cpu" = "openbsd2.8-powerpc"; then
	archive_cmds='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags'
	archive_expsym_cmds='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags ${wl}-retain-symbols-file,$export_symbols'
	hardcode_libdir_flag_spec='${wl}-rpath,$libdir'
	export_dynamic_flag_spec='${wl}-E'
      else
       case $host_os in
	 openbsd[01].* | openbsd2.[0-7] | openbsd2.[0-7].*)
	   archive_cmds='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags'
	   hardcode_libdir_flag_spec='-R$libdir'
	   ;;
	 *)
	   archive_cmds='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags'
	   hardcode_libdir_flag_spec='${wl}-rpath,$libdir'
	   ;;
       esac
      fi
      ;;

    os2*)
      hardcode_libdir_flag_spec='-L$libdir'
      hardcode_minus_L=yes
      allow_undefined_flag=unsupported
      archive_cmds='$echo "LIBRARY $libname INITINSTANCE" > $output_objdir/$libname.def~$echo "DESCRIPTION \"$libname\"" >> $output_objdir/$libname.def~$echo DATA >> $output_objdir/$libname.def~$echo " SINGLE NONSHARED" >> $output_objdir/$libname.def~$echo EXPORTS >> $output_objdir/$libname.def~emxexp $libobjs >> $output_objdir/$libname.def~$CC -Zdll -Zcrtdll -o $lib $libobjs $deplibs $compiler_flags $output_objdir/$libname.def'
      old_archive_From_new_cmds='emximp -o $output_objdir/$libname.a $output_objdir/$libname.def'
      ;;

    osf3*)
      if test "$GCC" = yes; then
	allow_undefined_flag=' ${wl}-expect_unresolved ${wl}\*'
	archive_cmds='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && echo ${wl}-set_version ${wl}$verstring` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib'
      else
	allow_undefined_flag=' -expect_unresolved \*'
	archive_cmds='$LD -shared${allow_undefined_flag} $libobjs $deplibs $linker_flags -soname $soname `test -n "$verstring" && echo -set_version $verstring` -update_registry ${output_objdir}/so_locations -o $lib'
      fi
      hardcode_libdir_flag_spec='${wl}-rpath ${wl}$libdir'
      hardcode_libdir_separator=:
      ;;

    osf4* | osf5*)	# as osf3* with the addition of -msym flag
      if test "$GCC" = yes; then
	allow_undefined_flag=' ${wl}-expect_unresolved ${wl}\*'
	archive_cmds='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags ${wl}-msym ${wl}-soname ${wl}$soname `test -n "$verstring" && echo ${wl}-set_version ${wl}$verstring` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib'
	hardcode_libdir_flag_spec='${wl}-rpath ${wl}$libdir'
      else
	allow_undefined_flag=' -expect_unresolved \*'
	archive_cmds='$LD -shared${allow_undefined_flag} $libobjs $deplibs $linker_flags -msym -soname $soname `test -n "$verstring" && echo -set_version $verstring` -update_registry ${output_objdir}/so_locations -o $lib'
	archive_expsym_cmds='for i in `cat $export_symbols`; do printf "%s %s\\n" -exported_symbol "\$i" >> $lib.exp; done; echo "-hidden">> $lib.exp~
	$LD -shared${allow_undefined_flag} -input $lib.exp $linker_flags $libobjs $deplibs -soname $soname `test -n "$verstring" && echo -set_version $verstring` -update_registry ${output_objdir}/so_locations -o $lib~$rm $lib.exp'

	# Both c and cxx compiler support -rpath directly
	hardcode_libdir_flag_spec='-rpath $libdir'
      fi
      hardcode_libdir_separator=:
      ;;

    solaris*)
      no_undefined_flag=' -z text'
      if test "$GCC" = yes; then
	wlarc='${wl}'
	archive_cmds='$CC -shared ${wl}-h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags'
	archive_expsym_cmds='$echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~$echo "local: *; };" >> $lib.exp~
	  $CC -shared ${wl}-M ${wl}$lib.exp ${wl}-h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags~$rm $lib.exp'
      else
	wlarc=''
	archive_cmds='$LD -G${allow_undefined_flag} -h $soname -o $lib $libobjs $deplibs $linker_flags'
	archive_expsym_cmds='$echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~$echo "local: *; };" >> $lib.exp~
  	$LD -G${allow_undefined_flag} -M $lib.exp -h $soname -o $lib $libobjs $deplibs $linker_flags~$rm $lib.exp'
      fi
      hardcode_libdir_flag_spec='-R$libdir'
      hardcode_shlibpath_var=no
      case $host_os in
      solaris2.[0-5] | solaris2.[0-5].*) ;;
      *)
 	# The compiler driver will combine linker options so we
 	# cannot just pass the convience library names through
 	# without $wl, iff we do not link with $LD.
 	# Luckily, gcc supports the same syntax we need for Sun Studio.
 	# Supported since Solaris 2.6 (maybe 2.5.1?)
 	case $wlarc in
 	'')
 	  whole_archive_flag_spec='-z allextract$convenience -z defaultextract' ;;
 	*)
 	  whole_archive_flag_spec='${wl}-z ${wl}allextract`for conv in $convenience\"\"; do test -n \"$conv\" && new_convenience=\"$new_convenience,$conv\"; done; $echo \"$new_convenience\"` ${wl}-z ${wl}defaultextract' ;;
 	esac ;;
      esac
      link_all_deplibs=yes
      ;;

    sunos4*)
      if test "x$host_vendor" = xsequent; then
	# Use $CC to link under sequent, because it throws in some extra .o
	# files that make .init and .fini sections work.
	archive_cmds='$CC -G ${wl}-h $soname -o $lib $libobjs $deplibs $compiler_flags'
      else
	archive_cmds='$LD -assert pure-text -Bstatic -o $lib $libobjs $deplibs $linker_flags'
      fi
      hardcode_libdir_flag_spec='-L$libdir'
      hardcode_direct=yes
      hardcode_minus_L=yes
      hardcode_shlibpath_var=no
      ;;

    sysv4)
      case $host_vendor in
	sni)
	  archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags'
	  hardcode_direct=yes # is this really true???
	;;
	siemens)
	  ## LD is ld it makes a PLAMLIB
	  ## CC just makes a GrossModule.
	  archive_cmds='$LD -G -o $lib $libobjs $deplibs $linker_flags'
	  reload_cmds='$CC -r -o $output$reload_objs'
	  hardcode_direct=no
        ;;
	motorola)
	  archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags'
	  hardcode_direct=no #Motorola manual says yes, but my tests say they lie
	;;
      esac
      runpath_var='LD_RUN_PATH'
      hardcode_shlibpath_var=no
      ;;

    sysv4.3*)
      archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags'
      hardcode_shlibpath_var=no
      export_dynamic_flag_spec='-Bexport'
      ;;

    sysv4*MP*)
      if test -d /usr/nec; then
	archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags'
	hardcode_shlibpath_var=no
	runpath_var=LD_RUN_PATH
	hardcode_runpath_var=yes
	ld_shlibs=yes
      fi
      ;;

    sysv4*uw2* | sysv5OpenUNIX* | sysv5UnixWare7.[01].[10]* | unixware7*)
      no_undefined_flag='${wl}-z,text'
      archive_cmds_need_lc=no
      hardcode_shlibpath_var=no
      runpath_var='LD_RUN_PATH'

      if test "$GCC" = yes; then
	archive_cmds='$CC -shared ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags'
	archive_expsym_cmds='$CC -shared ${wl}-Bexport:$export_symbols ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags'
      else
	archive_cmds='$CC -G ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags'
	archive_expsym_cmds='$CC -G ${wl}-Bexport:$export_symbols ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags'
      fi
      ;;

    sysv5* | sco3.2v5* | sco5v6*)
      # Note: We can NOT use -z defs as we might desire, because we do not
      # link with -lc, and that would cause any symbols used from libc to
      # always be unresolved, which means just about no library would
      # ever link correctly.  If we're not using GNU ld we use -z text
      # though, which does catch some bad symbols but isn't as heavy-handed
      # as -z defs.
      no_undefined_flag='${wl}-z,text'
      allow_undefined_flag='${wl}-z,nodefs'
      archive_cmds_need_lc=no
      hardcode_shlibpath_var=no
      hardcode_libdir_flag_spec='`test -z "$SCOABSPATH" && echo ${wl}-R,$libdir`'
      hardcode_libdir_separator=':'
      link_all_deplibs=yes
      export_dynamic_flag_spec='${wl}-Bexport'
      runpath_var='LD_RUN_PATH'

      if test "$GCC" = yes; then
	archive_cmds='$CC -shared ${wl}-h,\${SCOABSPATH:+${install_libdir}/}$soname -o $lib $libobjs $deplibs $compiler_flags'
	archive_expsym_cmds='$CC -shared ${wl}-Bexport:$export_symbols ${wl}-h,\${SCOABSPATH:+${install_libdir}/}$soname -o $lib $libobjs $deplibs $compiler_flags'
      else
	archive_cmds='$CC -G ${wl}-h,\${SCOABSPATH:+${install_libdir}/}$soname -o $lib $libobjs $deplibs $compiler_flags'
	archive_expsym_cmds='$CC -G ${wl}-Bexport:$export_symbols ${wl}-h,\${SCOABSPATH:+${install_libdir}/}$soname -o $lib $libobjs $deplibs $compiler_flags'
      fi
      ;;

    uts4*)
      archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags'
      hardcode_libdir_flag_spec='-L$libdir'
      hardcode_shlibpath_var=no
      ;;

    *)
      ld_shlibs=no
      ;;
    esac
  fi

echo "$as_me:$LINENO: result: $ld_shlibs" >&5
echo "${ECHO_T}$ld_shlibs" >&6
test "$ld_shlibs" = no && can_build_shared=no

#
# Do we need to explicitly link libc?
#
case "x$archive_cmds_need_lc" in
x|xyes)
  # Assume -lc should be added
  archive_cmds_need_lc=yes

  if test "$enable_shared" = yes && test "$GCC" = yes; then
    case $archive_cmds in
    *'~'*)
      # FIXME: we may have to deal with multi-command sequences.
      ;;
    '$CC '*)
      # Test whether the compiler implicitly links with -lc since on some
      # systems, -lgcc has to come before -lc. If gcc already passes -lc
      # to ld, don't add -lc before -lgcc.
      echo "$as_me:$LINENO: checking whether -lc should be explicitly linked in" >&5
echo $ECHO_N "checking whether -lc should be explicitly linked in... $ECHO_C" >&6
      $rm conftest*
      printf "$lt_simple_compile_test_code" > conftest.$ac_ext

      if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } 2>conftest.err; then
        soname=conftest
        lib=conftest
        libobjs=conftest.$ac_objext
        deplibs=
        wl=$lt_prog_compiler_wl
	pic_flag=$lt_prog_compiler_pic
        compiler_flags=-v
        linker_flags=-v
        verstring=
        output_objdir=.
        libname=conftest
        lt_save_allow_undefined_flag=$allow_undefined_flag
        allow_undefined_flag=
        if { (eval echo "$as_me:$LINENO: \"$archive_cmds 2\>\&1 \| grep \" -lc \" \>/dev/null 2\>\&1\"") >&5
  (eval $archive_cmds 2\>\&1 \| grep \" -lc \" \>/dev/null 2\>\&1) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }
        then
	  archive_cmds_need_lc=no
        else
	  archive_cmds_need_lc=yes
        fi
        allow_undefined_flag=$lt_save_allow_undefined_flag
      else
        cat conftest.err 1>&5
      fi
      $rm conftest*
      echo "$as_me:$LINENO: result: $archive_cmds_need_lc" >&5
echo "${ECHO_T}$archive_cmds_need_lc" >&6
      ;;
    esac
  fi
  ;;
esac

echo "$as_me:$LINENO: checking dynamic linker characteristics" >&5
echo $ECHO_N "checking dynamic linker characteristics... $ECHO_C" >&6
library_names_spec=
libname_spec='lib$name'
soname_spec=
shrext_cmds=".so"
postinstall_cmds=
postuninstall_cmds=
finish_cmds=
finish_eval=
shlibpath_var=
shlibpath_overrides_runpath=unknown
version_type=none
dynamic_linker="$host_os ld.so"
sys_lib_dlsearch_path_spec="/lib /usr/lib"
if test "$GCC" = yes; then
  sys_lib_search_path_spec=`$CC -print-search-dirs | grep "^libraries:" | $SED -e "s/^libraries://" -e "s,=/,/,g"`
  if echo "$sys_lib_search_path_spec" | grep ';' >/dev/null ; then
    # if the path contains ";" then we assume it to be the separator
    # otherwise default to the standard path separator (i.e. ":") - it is
    # assumed that no part of a normal pathname contains ";" but that should
    # okay in the real world where ";" in dirpaths is itself problematic.
    sys_lib_search_path_spec=`echo "$sys_lib_search_path_spec" | $SED -e 's/;/ /g'`
  else
    sys_lib_search_path_spec=`echo "$sys_lib_search_path_spec" | $SED  -e "s/$PATH_SEPARATOR/ /g"`
  fi
else
  sys_lib_search_path_spec="/lib /usr/lib /usr/local/lib"
fi
need_lib_prefix=unknown
hardcode_into_libs=no

# when you set need_version to no, make sure it does not cause -set_version
# flags to be left without arguments
need_version=unknown

case $host_os in
aix3*)
  version_type=linux
  library_names_spec='${libname}${release}${shared_ext}$versuffix $libname.a'
  shlibpath_var=LIBPATH

  # AIX 3 has no versioning support, so we append a major version to the name.
  soname_spec='${libname}${release}${shared_ext}$major'
  ;;

aix4* | aix5*)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  hardcode_into_libs=yes
  if test "$host_cpu" = ia64; then
    # AIX 5 supports IA64
    library_names_spec='${libname}${release}${shared_ext}$major ${libname}${release}${shared_ext}$versuffix $libname${shared_ext}'
    shlibpath_var=LD_LIBRARY_PATH
  else
    # With GCC up to 2.95.x, collect2 would create an import file
    # for dependence libraries.  The import file would start with
    # the line `#! .'.  This would cause the generated library to
    # depend on `.', always an invalid library.  This was fixed in
    # development snapshots of GCC prior to 3.0.
    case $host_os in
      aix4 | aix4.[01] | aix4.[01].*)
      if { echo '#if __GNUC__ > 2 || (__GNUC__ == 2 && __GNUC_MINOR__ >= 97)'
	   echo ' yes '
	   echo '#endif'; } | ${CC} -E - | grep yes > /dev/null; then
	:
      else
	can_build_shared=no
      fi
      ;;
    esac
    # AIX (on Power*) has no versioning support, so currently we can not hardcode correct
    # soname into executable. Probably we can add versioning support to
    # collect2, so additional links can be useful in future.
    if test "$aix_use_runtimelinking" = yes; then
      # If using run time linking (on AIX 4.2 or later) use lib.so
      # instead of lib.a to let people know that these are not
      # typical AIX shared libraries.
      library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
    else
      # We preserve .a as extension for shared libraries through AIX4.2
      # and later when we are not doing run time linking.
      library_names_spec='${libname}${release}.a $libname.a'
      soname_spec='${libname}${release}${shared_ext}$major'
    fi
    shlibpath_var=LIBPATH
  fi
  ;;

amigaos*)
  library_names_spec='$libname.ixlibrary $libname.a'
  # Create ${libname}_ixlibrary.a entries in /sys/libs.
  finish_eval='for lib in `ls $libdir/*.ixlibrary 2>/dev/null`; do libname=`$echo "X$lib" | $Xsed -e '\''s%^.*/\([^/]*\)\.ixlibrary$%\1%'\''`; test $rm /sys/libs/${libname}_ixlibrary.a; $show "cd /sys/libs && $LN_S $lib ${libname}_ixlibrary.a"; cd /sys/libs && $LN_S $lib ${libname}_ixlibrary.a || exit 1; done'
  ;;

beos*)
  library_names_spec='${libname}${shared_ext}'
  dynamic_linker="$host_os ld.so"
  shlibpath_var=LIBRARY_PATH
  ;;

bsdi[45]*)
  version_type=linux
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  finish_cmds='PATH="\$PATH:/sbin" ldconfig $libdir'
  shlibpath_var=LD_LIBRARY_PATH
  sys_lib_search_path_spec="/shlib /usr/lib /usr/X11/lib /usr/contrib/lib /lib /usr/local/lib"
  sys_lib_dlsearch_path_spec="/shlib /usr/lib /usr/local/lib"
  # the default ld.so.conf also contains /usr/contrib/lib and
  # /usr/X11R6/lib (/usr/X11 is a link to /usr/X11R6), but let us allow
  # libtool to hard-code these into programs
  ;;

cygwin* | mingw* | pw32*)
  version_type=windows
  shrext_cmds=".dll"
  need_version=no
  need_lib_prefix=no

  case $GCC,$host_os in
  yes,cygwin* | yes,mingw* | yes,pw32*)
    library_names_spec='$libname.dll.a'
    # DLL is installed to $(libdir)/../bin by postinstall_cmds
    postinstall_cmds='base_file=`basename \${file}`~
      dlpath=`$SHELL 2>&1 -c '\''. $dir/'\''\${base_file}'\''i;echo \$dlname'\''`~
      dldir=$destdir/`dirname \$dlpath`~
      test -d \$dldir || mkdir -p \$dldir~
      $install_prog $dir/$dlname \$dldir/$dlname~
      chmod a+x \$dldir/$dlname'
    postuninstall_cmds='dldll=`$SHELL 2>&1 -c '\''. $file; echo \$dlname'\''`~
      dlpath=$dir/\$dldll~
       $rm \$dlpath'
    shlibpath_overrides_runpath=yes

    case $host_os in
    cygwin*)
      # Cygwin DLLs use 'cyg' prefix rather than 'lib'
      soname_spec='`echo ${libname} | sed -e 's/^lib/cyg/'``echo ${release} | $SED -e 's/[.]/-/g'`${versuffix}${shared_ext}'
      sys_lib_search_path_spec="/usr/lib /lib/w32api /lib /usr/local/lib"
      ;;
    mingw*)
      # MinGW DLLs use traditional 'lib' prefix
      soname_spec='${libname}`echo ${release} | $SED -e 's/[.]/-/g'`${versuffix}${shared_ext}'
      sys_lib_search_path_spec=`$CC -print-search-dirs | grep "^libraries:" | $SED -e "s/^libraries://" -e "s,=/,/,g"`
      if echo "$sys_lib_search_path_spec" | grep ';[c-zC-Z]:/' >/dev/null; then
        # It is most probably a Windows format PATH printed by
        # mingw gcc, but we are running on Cygwin. Gcc prints its search
        # path with ; separators, and with drive letters. We can handle the
        # drive letters (cygwin fileutils understands them), so leave them,
        # especially as we might pass files found there to a mingw objdump,
        # which wouldn't understand a cygwinified path. Ahh.
        sys_lib_search_path_spec=`echo "$sys_lib_search_path_spec" | $SED -e 's/;/ /g'`
      else
        sys_lib_search_path_spec=`echo "$sys_lib_search_path_spec" | $SED  -e "s/$PATH_SEPARATOR/ /g"`
      fi
      ;;
    pw32*)
      # pw32 DLLs use 'pw' prefix rather than 'lib'
      library_names_spec='`echo ${libname} | sed -e 's/^lib/pw/'``echo ${release} | $SED -e 's/[.]/-/g'`${versuffix}${shared_ext}'
      ;;
    esac
    ;;

  linux*)
    if $LD --help 2>&1 | egrep ': supported targets:.* elf' > /dev/null; then
      archive_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib'
      supports_anon_versioning=no
      case `$LD -v 2>/dev/null` in
        *\ 01.* | *\ 2.[0-9].* | *\ 2.10.*) ;; # catch versions < 2.11
        *\ 2.11.93.0.2\ *) supports_anon_versioning=yes ;; # RH7.3 ...
        *\ 2.11.92.0.12\ *) supports_anon_versioning=yes ;; # Mandrake 8.2 ...
        *\ 2.11.*) ;; # other 2.11 versions
        *) supports_anon_versioning=yes ;;
      esac
      if test $supports_anon_versioning = yes; then
        archive_expsym_cmds='$echo "{ global:" > $output_objdir/$libname.ver~
cat $export_symbols | sed -e "s/\(.*\)/\1;/" >> $output_objdir/$libname.ver~
$echo "local: *; };" >> $output_objdir/$libname.ver~
        $CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-version-script ${wl}$output_objdir/$libname.ver -o $lib'
      else
        $archive_expsym_cmds="$archive_cmds"
      fi
    else
      ld_shlibs=no
    fi
    ;;

  *)
    library_names_spec='${libname}`echo ${release} | $SED -e 's/[.]/-/g'`${versuffix}${shared_ext} $libname.lib'
    ;;
  esac
  dynamic_linker='Win32 ld.exe'
  # FIXME: first we should search . and the directory the executable is in
  shlibpath_var=PATH
  ;;

darwin* | rhapsody*)
  dynamic_linker="$host_os dyld"
  version_type=darwin
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${versuffix}$shared_ext ${libname}${release}${major}$shared_ext ${libname}$shared_ext'
  soname_spec='${libname}${release}${major}$shared_ext'
  shlibpath_overrides_runpath=yes
  shlibpath_var=DYLD_LIBRARY_PATH
  shrext_cmds='`test .$module = .yes && echo .so || echo .dylib`'
  # Apple's gcc prints 'gcc -print-search-dirs' doesn't operate the same.
  if test "$GCC" = yes; then
    sys_lib_search_path_spec=`$CC -print-search-dirs | tr "\n" "$PATH_SEPARATOR" | sed -e 's/libraries:/@libraries:/' | tr "@" "\n" | grep "^libraries:" | sed -e "s/^libraries://" -e "s,=/,/,g" -e "s,$PATH_SEPARATOR, ,g" -e "s,.*,& /lib /usr/lib /usr/local/lib,g"`
  else
    sys_lib_search_path_spec='/lib /usr/lib /usr/local/lib'
  fi
  sys_lib_dlsearch_path_spec='/usr/local/lib /lib /usr/lib'
  ;;

dgux*)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname$shared_ext'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  ;;

freebsd1*)
  dynamic_linker=no
  ;;

kfreebsd*-gnu)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major ${libname}${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=no
  hardcode_into_libs=yes
  dynamic_linker='GNU ld.so'
  ;;

freebsd* | dragonfly*)
  # DragonFly does not have aout.  When/if they implement a new
  # versioning mechanism, adjust this.
  if test -x /usr/bin/objformat; then
    objformat=`/usr/bin/objformat`
  else
    case $host_os in
    freebsd[123]*) objformat=aout ;;
    *) objformat=elf ;;
    esac
  fi
  # Handle Gentoo/FreeBSD as it was Linux
  case $host_vendor in
    gentoo)
      version_type=linux ;;
    *)
      version_type=freebsd-$objformat ;;
  esac

  case $version_type in
    freebsd-elf*)
      library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext} $libname${shared_ext}'
      need_version=no
      need_lib_prefix=no
      ;;
    freebsd-*)
      library_names_spec='${libname}${release}${shared_ext}$versuffix $libname${shared_ext}$versuffix'
      need_version=yes
      ;;
    linux)
      library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major ${libname}${shared_ext}'
      soname_spec='${libname}${release}${shared_ext}$major'
      need_lib_prefix=no
      need_version=no
      ;;
  esac
  shlibpath_var=LD_LIBRARY_PATH
  case $host_os in
  freebsd2*)
    shlibpath_overrides_runpath=yes
    ;;
  freebsd3.[01]* | freebsdelf3.[01]*)
    shlibpath_overrides_runpath=yes
    hardcode_into_libs=yes
    ;;
  freebsd3.[2-9]* | freebsdelf3.[2-9]* | \
  freebsd4.[0-5] | freebsdelf4.[0-5] | freebsd4.1.1 | freebsdelf4.1.1)
    shlibpath_overrides_runpath=no
    hardcode_into_libs=yes
    ;;
  freebsd*) # from 4.6 on
    shlibpath_overrides_runpath=yes
    hardcode_into_libs=yes
    ;;
  esac
  ;;

gnu*)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}${major} ${libname}${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  hardcode_into_libs=yes
  ;;

hpux9* | hpux10* | hpux11*)
  # Give a soname corresponding to the major version so that dld.sl refuses to
  # link against other versions.
  version_type=sunos
  need_lib_prefix=no
  need_version=no
  case $host_cpu in
  ia64*)
    shrext_cmds='.so'
    hardcode_into_libs=yes
    dynamic_linker="$host_os dld.so"
    shlibpath_var=LD_LIBRARY_PATH
    shlibpath_overrides_runpath=yes # Unless +noenvvar is specified.
    library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
    soname_spec='${libname}${release}${shared_ext}$major'
    if test "X$HPUX_IA64_MODE" = X32; then
      sys_lib_search_path_spec="/usr/lib/hpux32 /usr/local/lib/hpux32 /usr/local/lib"
    else
      sys_lib_search_path_spec="/usr/lib/hpux64 /usr/local/lib/hpux64"
    fi
    sys_lib_dlsearch_path_spec=$sys_lib_search_path_spec
    ;;
   hppa*64*)
     shrext_cmds='.sl'
     hardcode_into_libs=yes
     dynamic_linker="$host_os dld.sl"
     shlibpath_var=LD_LIBRARY_PATH # How should we handle SHLIB_PATH
     shlibpath_overrides_runpath=yes # Unless +noenvvar is specified.
     library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
     soname_spec='${libname}${release}${shared_ext}$major'
     sys_lib_search_path_spec="/usr/lib/pa20_64 /usr/ccs/lib/pa20_64"
     sys_lib_dlsearch_path_spec=$sys_lib_search_path_spec
     ;;
   *)
    shrext_cmds='.sl'
    dynamic_linker="$host_os dld.sl"
    shlibpath_var=SHLIB_PATH
    shlibpath_overrides_runpath=no # +s is required to enable SHLIB_PATH
    library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
    soname_spec='${libname}${release}${shared_ext}$major'
    ;;
  esac
  # HP-UX runs *really* slowly unless shared libraries are mode 555.
  postinstall_cmds='chmod 555 $lib'
  ;;

interix3*)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major ${libname}${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  dynamic_linker='Interix 3.x ld.so.1 (PE, like ELF)'
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=no
  hardcode_into_libs=yes
  ;;

irix5* | irix6* | nonstopux*)
  case $host_os in
    nonstopux*) version_type=nonstopux ;;
    *)
	if test "$lt_cv_prog_gnu_ld" = yes; then
		version_type=linux
	else
		version_type=irix
	fi ;;
  esac
  need_lib_prefix=no
  need_version=no
  soname_spec='${libname}${release}${shared_ext}$major'
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major ${libname}${release}${shared_ext} $libname${shared_ext}'
  case $host_os in
  irix5* | nonstopux*)
    libsuff= shlibsuff=
    ;;
  *)
    case $LD in # libtool.m4 will add one of these switches to LD
    *-32|*"-32 "|*-melf32bsmip|*"-melf32bsmip ")
      libsuff= shlibsuff= libmagic=32-bit;;
    *-n32|*"-n32 "|*-melf32bmipn32|*"-melf32bmipn32 ")
      libsuff=32 shlibsuff=N32 libmagic=N32;;
    *-64|*"-64 "|*-melf64bmip|*"-melf64bmip ")
      libsuff=64 shlibsuff=64 libmagic=64-bit;;
    *) libsuff= shlibsuff= libmagic=never-match;;
    esac
    ;;
  esac
  shlibpath_var=LD_LIBRARY${shlibsuff}_PATH
  shlibpath_overrides_runpath=no
  sys_lib_search_path_spec="/usr/lib${libsuff} /lib${libsuff} /usr/local/lib${libsuff}"
  sys_lib_dlsearch_path_spec="/usr/lib${libsuff} /lib${libsuff}"
  hardcode_into_libs=yes
  ;;

# No shared lib support for Linux oldld, aout, or coff.
linux*oldld* | linux*aout* | linux*coff*)
  dynamic_linker=no
  ;;

# This must be Linux ELF.
linux*)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  finish_cmds='PATH="\$PATH:/sbin" ldconfig -n $libdir'
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=no
  # This implies no fast_install, which is unacceptable.
  # Some rework will be needed to allow for fast_install
  # before this can be enabled.
  hardcode_into_libs=yes

  # Append ld.so.conf contents to the search path
  if test -f /etc/ld.so.conf; then
    lt_ld_extra=`awk '/^include / { system(sprintf("cd /etc; cat %s", \$2)); skip = 1; } { if (!skip) print \$0; skip = 0; }' < /etc/ld.so.conf | $SED -e 's/#.*//;s/[:,	]/ /g;s/=[^=]*$//;s/=[^= ]* / /g;/^$/d' | tr '\n' ' '`
    sys_lib_dlsearch_path_spec="/lib /usr/lib $lt_ld_extra"
  fi

  # We used to test for /lib/ld.so.1 and disable shared libraries on
  # powerpc, because MkLinux only supported shared libraries with the
  # GNU dynamic linker.  Since this was broken with cross compilers,
  # most powerpc-linux boxes support dynamic linking these days and
  # people can always --disable-shared, the test was removed, and we
  # assume the GNU/Linux dynamic linker is in use.
  dynamic_linker='GNU/Linux ld.so'
  ;;

knetbsd*-gnu)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major ${libname}${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=no
  hardcode_into_libs=yes
  dynamic_linker='GNU ld.so'
  ;;

netbsd*)
  version_type=sunos
  need_lib_prefix=no
  need_version=no
  if echo __ELF__ | $CC -E - | grep __ELF__ >/dev/null; then
    library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${shared_ext}$versuffix'
    finish_cmds='PATH="\$PATH:/sbin" ldconfig -m $libdir'
    dynamic_linker='NetBSD (a.out) ld.so'
  else
    library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major ${libname}${shared_ext}'
    soname_spec='${libname}${release}${shared_ext}$major'
    dynamic_linker='NetBSD ld.elf_so'
  fi
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=yes
  hardcode_into_libs=yes
  ;;

newsos6)
  version_type=linux
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=yes
  ;;

nto-qnx*)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=yes
  ;;

openbsd*)
  version_type=sunos
  sys_lib_dlsearch_path_spec="/usr/lib"
  need_lib_prefix=no
  # Some older versions of OpenBSD (3.3 at least) *do* need versioned libs.
  case $host_os in
    openbsd3.3 | openbsd3.3.*) need_version=yes ;;
    *)                         need_version=no  ;;
  esac
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${shared_ext}$versuffix'
  finish_cmds='PATH="\$PATH:/sbin" ldconfig -m $libdir'
  shlibpath_var=LD_LIBRARY_PATH
  if test -z "`echo __ELF__ | $CC -E - | grep __ELF__`" || test "$host_os-$host_cpu" = "openbsd2.8-powerpc"; then
    case $host_os in
      openbsd2.[89] | openbsd2.[89].*)
	shlibpath_overrides_runpath=no
	;;
      *)
	shlibpath_overrides_runpath=yes
	;;
      esac
  else
    shlibpath_overrides_runpath=yes
  fi
  ;;

os2*)
  libname_spec='$name'
  shrext_cmds=".dll"
  need_lib_prefix=no
  library_names_spec='$libname${shared_ext} $libname.a'
  dynamic_linker='OS/2 ld.exe'
  shlibpath_var=LIBPATH
  ;;

osf3* | osf4* | osf5*)
  version_type=osf
  need_lib_prefix=no
  need_version=no
  soname_spec='${libname}${release}${shared_ext}$major'
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
  shlibpath_var=LD_LIBRARY_PATH
  sys_lib_search_path_spec="/usr/shlib /usr/ccs/lib /usr/lib/cmplrs/cc /usr/lib /usr/local/lib /var/shlib"
  sys_lib_dlsearch_path_spec="$sys_lib_search_path_spec"
  ;;

solaris*)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=yes
  hardcode_into_libs=yes
  # ldd complains unless libraries are executable
  postinstall_cmds='chmod +x $lib'
  ;;

sunos4*)
  version_type=sunos
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${shared_ext}$versuffix'
  finish_cmds='PATH="\$PATH:/usr/etc" ldconfig $libdir'
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=yes
  if test "$with_gnu_ld" = yes; then
    need_lib_prefix=no
  fi
  need_version=yes
  ;;

sysv4 | sysv4.3*)
  version_type=linux
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  case $host_vendor in
    sni)
      shlibpath_overrides_runpath=no
      need_lib_prefix=no
      export_dynamic_flag_spec='${wl}-Blargedynsym'
      runpath_var=LD_RUN_PATH
      ;;
    siemens)
      need_lib_prefix=no
      ;;
    motorola)
      need_lib_prefix=no
      need_version=no
      shlibpath_overrides_runpath=no
      sys_lib_search_path_spec='/lib /usr/lib /usr/ccs/lib'
      ;;
  esac
  ;;

sysv4*MP*)
  if test -d /usr/nec ;then
    version_type=linux
    library_names_spec='$libname${shared_ext}.$versuffix $libname${shared_ext}.$major $libname${shared_ext}'
    soname_spec='$libname${shared_ext}.$major'
    shlibpath_var=LD_LIBRARY_PATH
  fi
  ;;

sysv5* | sco3.2v5* | sco5v6* | unixware* | OpenUNIX* | sysv4*uw2*)
  version_type=freebsd-elf
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext} $libname${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  hardcode_into_libs=yes
  if test "$with_gnu_ld" = yes; then
    sys_lib_search_path_spec='/usr/local/lib /usr/gnu/lib /usr/ccs/lib /usr/lib /lib'
    shlibpath_overrides_runpath=no
  else
    sys_lib_search_path_spec='/usr/ccs/lib /usr/lib'
    shlibpath_overrides_runpath=yes
    case $host_os in
      sco3.2v5*)
        sys_lib_search_path_spec="$sys_lib_search_path_spec /lib"
	;;
    esac
  fi
  sys_lib_dlsearch_path_spec='/usr/lib'
  ;;

uts4*)
  version_type=linux
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  ;;

*)
  dynamic_linker=no
  ;;
esac
echo "$as_me:$LINENO: result: $dynamic_linker" >&5
echo "${ECHO_T}$dynamic_linker" >&6
test "$dynamic_linker" = no && can_build_shared=no

variables_saved_for_relink="PATH $shlibpath_var $runpath_var"
if test "$GCC" = yes; then
  variables_saved_for_relink="$variables_saved_for_relink GCC_EXEC_PREFIX COMPILER_PATH LIBRARY_PATH"
fi

echo "$as_me:$LINENO: checking how to hardcode library paths into programs" >&5
echo $ECHO_N "checking how to hardcode library paths into programs... $ECHO_C" >&6
hardcode_action=
if test -n "$hardcode_libdir_flag_spec" || \
   test -n "$runpath_var" || \
   test "X$hardcode_automatic" = "Xyes" ; then

  # We can hardcode non-existant directories.
  if test "$hardcode_direct" != no &&
     # If the only mechanism to avoid hardcoding is shlibpath_var, we
     # have to relink, otherwise we might link with an installed library
     # when we should be linking with a yet-to-be-installed one
     ## test "$_LT_AC_TAGVAR(hardcode_shlibpath_var, )" != no &&
     test "$hardcode_minus_L" != no; then
    # Linking always hardcodes the temporary library directory.
    hardcode_action=relink
  else
    # We can link without hardcoding, and we can hardcode nonexisting dirs.
    hardcode_action=immediate
  fi
else
  # We cannot hardcode anything, or else we can only hardcode existing
  # directories.
  hardcode_action=unsupported
fi
echo "$as_me:$LINENO: result: $hardcode_action" >&5
echo "${ECHO_T}$hardcode_action" >&6

if test "$hardcode_action" = relink; then
  # Fast installation is not supported
  enable_fast_install=no
elif test "$shlibpath_overrides_runpath" = yes ||
     test "$enable_shared" = no; then
  # Fast installation is not necessary
  enable_fast_install=needless
fi

striplib=
old_striplib=
echo "$as_me:$LINENO: checking whether stripping libraries is possible" >&5
echo $ECHO_N "checking whether stripping libraries is possible... $ECHO_C" >&6
if test -n "$STRIP" && $STRIP -V 2>&1 | grep "GNU strip" >/dev/null; then
  test -z "$old_striplib" && old_striplib="$STRIP --strip-debug"
  test -z "$striplib" && striplib="$STRIP --strip-unneeded"
  echo "$as_me:$LINENO: result: yes" >&5
echo "${ECHO_T}yes" >&6
else
# FIXME - insert some real tests, host_os isn't really good enough
  case $host_os in
   darwin*)
       if test -n "$STRIP" ; then
         striplib="$STRIP -x"
         echo "$as_me:$LINENO: result: yes" >&5
echo "${ECHO_T}yes" >&6
       else
  echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
fi
       ;;
   *)
  echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
    ;;
  esac
fi

if test "x$enable_dlopen" != xyes; then
  enable_dlopen=unknown
  enable_dlopen_self=unknown
  enable_dlopen_self_static=unknown
else
  lt_cv_dlopen=no
  lt_cv_dlopen_libs=

  case $host_os in
  beos*)
    lt_cv_dlopen="load_add_on"
    lt_cv_dlopen_libs=
    lt_cv_dlopen_self=yes
    ;;

  mingw* | pw32*)
    lt_cv_dlopen="LoadLibrary"
    lt_cv_dlopen_libs=
   ;;

  cygwin*)
    lt_cv_dlopen="dlopen"
    lt_cv_dlopen_libs=
   ;;

  darwin*)
  # if libdl is installed we need to link against it
    echo "$as_me:$LINENO: checking for dlopen in -ldl" >&5
echo $ECHO_N "checking for dlopen in -ldl... $ECHO_C" >&6
if test "${ac_cv_lib_dl_dlopen+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  ac_check_lib_save_LIBS=$LIBS
LIBS="-ldl  $LIBS"
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char dlopen ();
int
main ()
{
dlopen ();
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_lib_dl_dlopen=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_lib_dl_dlopen=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
LIBS=$ac_check_lib_save_LIBS
fi
echo "$as_me:$LINENO: result: $ac_cv_lib_dl_dlopen" >&5
echo "${ECHO_T}$ac_cv_lib_dl_dlopen" >&6
if test $ac_cv_lib_dl_dlopen = yes; then
  lt_cv_dlopen="dlopen" lt_cv_dlopen_libs="-ldl"
else

    lt_cv_dlopen="dyld"
    lt_cv_dlopen_libs=
    lt_cv_dlopen_self=yes

fi

   ;;

  *)
    echo "$as_me:$LINENO: checking for shl_load" >&5
echo $ECHO_N "checking for shl_load... $ECHO_C" >&6
if test "${ac_cv_func_shl_load+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
/* Define shl_load to an innocuous variant, in case  declares shl_load.
   For example, HP-UX 11i  declares gettimeofday.  */
#define shl_load innocuous_shl_load

/* System header to define __stub macros and hopefully few prototypes,
    which can conflict with char shl_load (); below.
    Prefer  to  if __STDC__ is defined, since
     exists even on freestanding compilers.  */

#ifdef __STDC__
# include 
#else
# include 
#endif

#undef shl_load

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
{
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char shl_load ();
/* The GNU C library defines this for functions which it implements
    to always fail with ENOSYS.  Some functions are actually named
    something starting with __ and the normal name is an alias.  */
#if defined (__stub_shl_load) || defined (__stub___shl_load)
choke me
#else
char (*f) () = shl_load;
#endif
#ifdef __cplusplus
}
#endif

int
main ()
{
return f != shl_load;
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_func_shl_load=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_func_shl_load=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
fi
echo "$as_me:$LINENO: result: $ac_cv_func_shl_load" >&5
echo "${ECHO_T}$ac_cv_func_shl_load" >&6
if test $ac_cv_func_shl_load = yes; then
  lt_cv_dlopen="shl_load"
else
  echo "$as_me:$LINENO: checking for shl_load in -ldld" >&5
echo $ECHO_N "checking for shl_load in -ldld... $ECHO_C" >&6
if test "${ac_cv_lib_dld_shl_load+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  ac_check_lib_save_LIBS=$LIBS
LIBS="-ldld  $LIBS"
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char shl_load ();
int
main ()
{
shl_load ();
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_lib_dld_shl_load=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_lib_dld_shl_load=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
LIBS=$ac_check_lib_save_LIBS
fi
echo "$as_me:$LINENO: result: $ac_cv_lib_dld_shl_load" >&5
echo "${ECHO_T}$ac_cv_lib_dld_shl_load" >&6
if test $ac_cv_lib_dld_shl_load = yes; then
  lt_cv_dlopen="shl_load" lt_cv_dlopen_libs="-dld"
else
  echo "$as_me:$LINENO: checking for dlopen" >&5
echo $ECHO_N "checking for dlopen... $ECHO_C" >&6
if test "${ac_cv_func_dlopen+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
/* Define dlopen to an innocuous variant, in case  declares dlopen.
   For example, HP-UX 11i  declares gettimeofday.  */
#define dlopen innocuous_dlopen

/* System header to define __stub macros and hopefully few prototypes,
    which can conflict with char dlopen (); below.
    Prefer  to  if __STDC__ is defined, since
     exists even on freestanding compilers.  */

#ifdef __STDC__
# include 
#else
# include 
#endif

#undef dlopen

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
{
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char dlopen ();
/* The GNU C library defines this for functions which it implements
    to always fail with ENOSYS.  Some functions are actually named
    something starting with __ and the normal name is an alias.  */
#if defined (__stub_dlopen) || defined (__stub___dlopen)
choke me
#else
char (*f) () = dlopen;
#endif
#ifdef __cplusplus
}
#endif

int
main ()
{
return f != dlopen;
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_func_dlopen=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_func_dlopen=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
fi
echo "$as_me:$LINENO: result: $ac_cv_func_dlopen" >&5
echo "${ECHO_T}$ac_cv_func_dlopen" >&6
if test $ac_cv_func_dlopen = yes; then
  lt_cv_dlopen="dlopen"
else
  echo "$as_me:$LINENO: checking for dlopen in -ldl" >&5
echo $ECHO_N "checking for dlopen in -ldl... $ECHO_C" >&6
if test "${ac_cv_lib_dl_dlopen+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  ac_check_lib_save_LIBS=$LIBS
LIBS="-ldl  $LIBS"
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char dlopen ();
int
main ()
{
dlopen ();
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_lib_dl_dlopen=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_lib_dl_dlopen=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
LIBS=$ac_check_lib_save_LIBS
fi
echo "$as_me:$LINENO: result: $ac_cv_lib_dl_dlopen" >&5
echo "${ECHO_T}$ac_cv_lib_dl_dlopen" >&6
if test $ac_cv_lib_dl_dlopen = yes; then
  lt_cv_dlopen="dlopen" lt_cv_dlopen_libs="-ldl"
else
  echo "$as_me:$LINENO: checking for dlopen in -lsvld" >&5
echo $ECHO_N "checking for dlopen in -lsvld... $ECHO_C" >&6
if test "${ac_cv_lib_svld_dlopen+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  ac_check_lib_save_LIBS=$LIBS
LIBS="-lsvld  $LIBS"
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char dlopen ();
int
main ()
{
dlopen ();
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_lib_svld_dlopen=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_lib_svld_dlopen=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
LIBS=$ac_check_lib_save_LIBS
fi
echo "$as_me:$LINENO: result: $ac_cv_lib_svld_dlopen" >&5
echo "${ECHO_T}$ac_cv_lib_svld_dlopen" >&6
if test $ac_cv_lib_svld_dlopen = yes; then
  lt_cv_dlopen="dlopen" lt_cv_dlopen_libs="-lsvld"
else
  echo "$as_me:$LINENO: checking for dld_link in -ldld" >&5
echo $ECHO_N "checking for dld_link in -ldld... $ECHO_C" >&6
if test "${ac_cv_lib_dld_dld_link+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  ac_check_lib_save_LIBS=$LIBS
LIBS="-ldld  $LIBS"
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */

/* Override any gcc2 internal prototype to avoid an error.  */
#ifdef __cplusplus
extern "C"
#endif
/* We use char because int might match the return type of a gcc2
   builtin and then its argument prototype would still apply.  */
char dld_link ();
int
main ()
{
dld_link ();
  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_cv_lib_dld_dld_link=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_cv_lib_dld_dld_link=no
fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
LIBS=$ac_check_lib_save_LIBS
fi
echo "$as_me:$LINENO: result: $ac_cv_lib_dld_dld_link" >&5
echo "${ECHO_T}$ac_cv_lib_dld_dld_link" >&6
if test $ac_cv_lib_dld_dld_link = yes; then
  lt_cv_dlopen="dld_link" lt_cv_dlopen_libs="-dld"
fi


fi


fi


fi


fi


fi

    ;;
  esac

  if test "x$lt_cv_dlopen" != xno; then
    enable_dlopen=yes
  else
    enable_dlopen=no
  fi

  case $lt_cv_dlopen in
  dlopen)
    save_CPPFLAGS="$CPPFLAGS"
    test "x$ac_cv_header_dlfcn_h" = xyes && CPPFLAGS="$CPPFLAGS -DHAVE_DLFCN_H"

    save_LDFLAGS="$LDFLAGS"
    wl=$lt_prog_compiler_wl eval LDFLAGS=\"\$LDFLAGS $export_dynamic_flag_spec\"

    save_LIBS="$LIBS"
    LIBS="$lt_cv_dlopen_libs $LIBS"

    echo "$as_me:$LINENO: checking whether a program can dlopen itself" >&5
echo $ECHO_N "checking whether a program can dlopen itself... $ECHO_C" >&6
if test "${lt_cv_dlopen_self+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  	  if test "$cross_compiling" = yes; then :
  lt_cv_dlopen_self=cross
else
  lt_dlunknown=0; lt_dlno_uscore=1; lt_dlneed_uscore=2
  lt_status=$lt_dlunknown
  cat > conftest.$ac_ext <
#endif

#include 

#ifdef RTLD_GLOBAL
#  define LT_DLGLOBAL		RTLD_GLOBAL
#else
#  ifdef DL_GLOBAL
#    define LT_DLGLOBAL		DL_GLOBAL
#  else
#    define LT_DLGLOBAL		0
#  endif
#endif

/* We may have to define LT_DLLAZY_OR_NOW in the command line if we
   find out it does not work in some platform. */
#ifndef LT_DLLAZY_OR_NOW
#  ifdef RTLD_LAZY
#    define LT_DLLAZY_OR_NOW		RTLD_LAZY
#  else
#    ifdef DL_LAZY
#      define LT_DLLAZY_OR_NOW		DL_LAZY
#    else
#      ifdef RTLD_NOW
#        define LT_DLLAZY_OR_NOW	RTLD_NOW
#      else
#        ifdef DL_NOW
#          define LT_DLLAZY_OR_NOW	DL_NOW
#        else
#          define LT_DLLAZY_OR_NOW	0
#        endif
#      endif
#    endif
#  endif
#endif

#ifdef __cplusplus
extern "C" void exit (int);
#endif

void fnord() { int i=42;}
int main ()
{
  void *self = dlopen (0, LT_DLGLOBAL|LT_DLLAZY_OR_NOW);
  int status = $lt_dlunknown;

  if (self)
    {
      if (dlsym (self,"fnord"))       status = $lt_dlno_uscore;
      else if (dlsym( self,"_fnord")) status = $lt_dlneed_uscore;
      /* dlclose (self); */
    }
  else
    puts (dlerror ());

    exit (status);
}
EOF
  if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } && test -s conftest${ac_exeext} 2>/dev/null; then
    (./conftest; exit; ) >&5 2>/dev/null
    lt_status=$?
    case x$lt_status in
      x$lt_dlno_uscore) lt_cv_dlopen_self=yes ;;
      x$lt_dlneed_uscore) lt_cv_dlopen_self=yes ;;
      x$lt_dlunknown|x*) lt_cv_dlopen_self=no ;;
    esac
  else :
    # compilation failed
    lt_cv_dlopen_self=no
  fi
fi
rm -fr conftest*


fi
echo "$as_me:$LINENO: result: $lt_cv_dlopen_self" >&5
echo "${ECHO_T}$lt_cv_dlopen_self" >&6

    if test "x$lt_cv_dlopen_self" = xyes; then
      wl=$lt_prog_compiler_wl eval LDFLAGS=\"\$LDFLAGS $lt_prog_compiler_static\"
      echo "$as_me:$LINENO: checking whether a statically linked program can dlopen itself" >&5
echo $ECHO_N "checking whether a statically linked program can dlopen itself... $ECHO_C" >&6
if test "${lt_cv_dlopen_self_static+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  	  if test "$cross_compiling" = yes; then :
  lt_cv_dlopen_self_static=cross
else
  lt_dlunknown=0; lt_dlno_uscore=1; lt_dlneed_uscore=2
  lt_status=$lt_dlunknown
  cat > conftest.$ac_ext <
#endif

#include 

#ifdef RTLD_GLOBAL
#  define LT_DLGLOBAL		RTLD_GLOBAL
#else
#  ifdef DL_GLOBAL
#    define LT_DLGLOBAL		DL_GLOBAL
#  else
#    define LT_DLGLOBAL		0
#  endif
#endif

/* We may have to define LT_DLLAZY_OR_NOW in the command line if we
   find out it does not work in some platform. */
#ifndef LT_DLLAZY_OR_NOW
#  ifdef RTLD_LAZY
#    define LT_DLLAZY_OR_NOW		RTLD_LAZY
#  else
#    ifdef DL_LAZY
#      define LT_DLLAZY_OR_NOW		DL_LAZY
#    else
#      ifdef RTLD_NOW
#        define LT_DLLAZY_OR_NOW	RTLD_NOW
#      else
#        ifdef DL_NOW
#          define LT_DLLAZY_OR_NOW	DL_NOW
#        else
#          define LT_DLLAZY_OR_NOW	0
#        endif
#      endif
#    endif
#  endif
#endif

#ifdef __cplusplus
extern "C" void exit (int);
#endif

void fnord() { int i=42;}
int main ()
{
  void *self = dlopen (0, LT_DLGLOBAL|LT_DLLAZY_OR_NOW);
  int status = $lt_dlunknown;

  if (self)
    {
      if (dlsym (self,"fnord"))       status = $lt_dlno_uscore;
      else if (dlsym( self,"_fnord")) status = $lt_dlneed_uscore;
      /* dlclose (self); */
    }
  else
    puts (dlerror ());

    exit (status);
}
EOF
  if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } && test -s conftest${ac_exeext} 2>/dev/null; then
    (./conftest; exit; ) >&5 2>/dev/null
    lt_status=$?
    case x$lt_status in
      x$lt_dlno_uscore) lt_cv_dlopen_self_static=yes ;;
      x$lt_dlneed_uscore) lt_cv_dlopen_self_static=yes ;;
      x$lt_dlunknown|x*) lt_cv_dlopen_self_static=no ;;
    esac
  else :
    # compilation failed
    lt_cv_dlopen_self_static=no
  fi
fi
rm -fr conftest*


fi
echo "$as_me:$LINENO: result: $lt_cv_dlopen_self_static" >&5
echo "${ECHO_T}$lt_cv_dlopen_self_static" >&6
    fi

    CPPFLAGS="$save_CPPFLAGS"
    LDFLAGS="$save_LDFLAGS"
    LIBS="$save_LIBS"
    ;;
  esac

  case $lt_cv_dlopen_self in
  yes|no) enable_dlopen_self=$lt_cv_dlopen_self ;;
  *) enable_dlopen_self=unknown ;;
  esac

  case $lt_cv_dlopen_self_static in
  yes|no) enable_dlopen_self_static=$lt_cv_dlopen_self_static ;;
  *) enable_dlopen_self_static=unknown ;;
  esac
fi


# Report which library types will actually be built
echo "$as_me:$LINENO: checking if libtool supports shared libraries" >&5
echo $ECHO_N "checking if libtool supports shared libraries... $ECHO_C" >&6
echo "$as_me:$LINENO: result: $can_build_shared" >&5
echo "${ECHO_T}$can_build_shared" >&6

echo "$as_me:$LINENO: checking whether to build shared libraries" >&5
echo $ECHO_N "checking whether to build shared libraries... $ECHO_C" >&6
test "$can_build_shared" = "no" && enable_shared=no

# On AIX, shared libraries and static libraries use the same namespace, and
# are all built from PIC.
case $host_os in
aix3*)
  test "$enable_shared" = yes && enable_static=no
  if test -n "$RANLIB"; then
    archive_cmds="$archive_cmds~\$RANLIB \$lib"
    postinstall_cmds='$RANLIB $lib'
  fi
  ;;

aix4* | aix5*)
  if test "$host_cpu" != ia64 && test "$aix_use_runtimelinking" = no ; then
    test "$enable_shared" = yes && enable_static=no
  fi
    ;;
esac
echo "$as_me:$LINENO: result: $enable_shared" >&5
echo "${ECHO_T}$enable_shared" >&6

echo "$as_me:$LINENO: checking whether to build static libraries" >&5
echo $ECHO_N "checking whether to build static libraries... $ECHO_C" >&6
# Make sure either enable_shared or enable_static is yes.
test "$enable_shared" = yes || enable_static=yes
echo "$as_me:$LINENO: result: $enable_static" >&5
echo "${ECHO_T}$enable_static" >&6

# The else clause should only fire when bootstrapping the
# libtool distribution, otherwise you forgot to ship ltmain.sh
# with your package, and you will get complaints that there are
# no rules to generate ltmain.sh.
if test -f "$ltmain"; then
  # See if we are running on zsh, and set the options which allow our commands through
  # without removal of \ escapes.
  if test -n "${ZSH_VERSION+set}" ; then
    setopt NO_GLOB_SUBST
  fi
  # Now quote all the things that may contain metacharacters while being
  # careful not to overquote the AC_SUBSTed values.  We take copies of the
  # variables and quote the copies for generation of the libtool script.
  for var in echo old_CC old_CFLAGS AR AR_FLAGS EGREP RANLIB LN_S LTCC LTCFLAGS NM \
    SED SHELL STRIP \
    libname_spec library_names_spec soname_spec extract_expsyms_cmds \
    old_striplib striplib file_magic_cmd finish_cmds finish_eval \
    deplibs_check_method reload_flag reload_cmds need_locks \
    lt_cv_sys_global_symbol_pipe lt_cv_sys_global_symbol_to_cdecl \
    lt_cv_sys_global_symbol_to_c_name_address \
    sys_lib_search_path_spec sys_lib_dlsearch_path_spec \
    old_postinstall_cmds old_postuninstall_cmds \
    compiler \
    CC \
    LD \
    lt_prog_compiler_wl \
    lt_prog_compiler_pic \
    lt_prog_compiler_static \
    lt_prog_compiler_no_builtin_flag \
    export_dynamic_flag_spec \
    thread_safe_flag_spec \
    whole_archive_flag_spec \
    enable_shared_with_static_runtimes \
    old_archive_cmds \
    old_archive_from_new_cmds \
    predep_objects \
    postdep_objects \
    predeps \
    postdeps \
    compiler_lib_search_path \
    archive_cmds \
    archive_expsym_cmds \
    postinstall_cmds \
    postuninstall_cmds \
    old_archive_from_expsyms_cmds \
    allow_undefined_flag \
    no_undefined_flag \
    export_symbols_cmds \
    hardcode_libdir_flag_spec \
    hardcode_libdir_flag_spec_ld \
    hardcode_libdir_separator \
    hardcode_automatic \
    module_cmds \
    module_expsym_cmds \
    lt_cv_prog_compiler_c_o \
    exclude_expsyms \
    include_expsyms; do

    case $var in
    old_archive_cmds | \
    old_archive_from_new_cmds | \
    archive_cmds | \
    archive_expsym_cmds | \
    module_cmds | \
    module_expsym_cmds | \
    old_archive_from_expsyms_cmds | \
    export_symbols_cmds | \
    extract_expsyms_cmds | reload_cmds | finish_cmds | \
    postinstall_cmds | postuninstall_cmds | \
    old_postinstall_cmds | old_postuninstall_cmds | \
    sys_lib_search_path_spec | sys_lib_dlsearch_path_spec)
      # Double-quote double-evaled strings.
      eval "lt_$var=\\\"\`\$echo \"X\$$var\" | \$Xsed -e \"\$double_quote_subst\" -e \"\$sed_quote_subst\" -e \"\$delay_variable_subst\"\`\\\""
      ;;
    *)
      eval "lt_$var=\\\"\`\$echo \"X\$$var\" | \$Xsed -e \"\$sed_quote_subst\"\`\\\""
      ;;
    esac
  done

  case $lt_echo in
  *'\$0 --fallback-echo"')
    lt_echo=`$echo "X$lt_echo" | $Xsed -e 's/\\\\\\\$0 --fallback-echo"$/$0 --fallback-echo"/'`
    ;;
  esac

cfgfile="${ofile}T"
  trap "$rm \"$cfgfile\"; exit 1" 1 2 15
  $rm -f "$cfgfile"
  { echo "$as_me:$LINENO: creating $ofile" >&5
echo "$as_me: creating $ofile" >&6;}

  cat <<__EOF__ >> "$cfgfile"
#! $SHELL

# `$echo "$cfgfile" | sed 's%^.*/%%'` - Provide generalized library-building support services.
# Generated automatically by $PROGRAM (GNU $PACKAGE $VERSION$TIMESTAMP)
# NOTE: Changes made to this file will be lost: look at ltmain.sh.
#
# Copyright (C) 1996, 1997, 1998, 1999, 2000, 2001
# Free Software Foundation, Inc.
#
# This file is part of GNU Libtool:
# Originally by Gordon Matzigkeit , 1996
#
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation; either version 2 of the License, or
# (at your option) any later version.
#
# This program is distributed in the hope that it will be useful, but
# WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
# General Public License for more details.
#
# You should have received a copy of the GNU General Public License
# along with this program; if not, write to the Free Software
# Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.
#
# As a special exception to the GNU General Public License, if you
# distribute this file as part of a program that contains a
# configuration script generated by Autoconf, you may include it under
# the same distribution terms that you use for the rest of that program.

# A sed program that does not truncate output.
SED=$lt_SED

# Sed that helps us avoid accidentally triggering echo(1) options like -n.
Xsed="$SED -e 1s/^X//"

# The HP-UX ksh and POSIX shell print the target directory to stdout
# if CDPATH is set.
(unset CDPATH) >/dev/null 2>&1 && unset CDPATH

# The names of the tagged configurations supported by this script.
available_tags=

# ### BEGIN LIBTOOL CONFIG

# Libtool was configured on host `(hostname || uname -n) 2>/dev/null | sed 1q`:

# Shell to use when invoking shell scripts.
SHELL=$lt_SHELL

# Whether or not to build shared libraries.
build_libtool_libs=$enable_shared

# Whether or not to build static libraries.
build_old_libs=$enable_static

# Whether or not to add -lc for building shared libraries.
build_libtool_need_lc=$archive_cmds_need_lc

# Whether or not to disallow shared libs when runtime libs are static
allow_libtool_libs_with_static_runtimes=$enable_shared_with_static_runtimes

# Whether or not to optimize for fast installation.
fast_install=$enable_fast_install

# The host system.
host_alias=$host_alias
host=$host
host_os=$host_os

# The build system.
build_alias=$build_alias
build=$build
build_os=$build_os

# An echo program that does not interpret backslashes.
echo=$lt_echo

# The archiver.
AR=$lt_AR
AR_FLAGS=$lt_AR_FLAGS

# A C compiler.
LTCC=$lt_LTCC

# LTCC compiler flags.
LTCFLAGS=$lt_LTCFLAGS

# A language-specific compiler.
CC=$lt_compiler

# Is the compiler the GNU C compiler?
with_gcc=$GCC

# An ERE matcher.
EGREP=$lt_EGREP

# The linker used to build libraries.
LD=$lt_LD

# Whether we need hard or soft links.
LN_S=$lt_LN_S

# A BSD-compatible nm program.
NM=$lt_NM

# A symbol stripping program
STRIP=$lt_STRIP

# Used to examine libraries when file_magic_cmd begins "file"
MAGIC_CMD=$MAGIC_CMD

# Used on cygwin: DLL creation program.
DLLTOOL="$DLLTOOL"

# Used on cygwin: object dumper.
OBJDUMP="$OBJDUMP"

# Used on cygwin: assembler.
AS="$AS"

# The name of the directory that contains temporary libtool files.
objdir=$objdir

# How to create reloadable object files.
reload_flag=$lt_reload_flag
reload_cmds=$lt_reload_cmds

# How to pass a linker flag through the compiler.
wl=$lt_lt_prog_compiler_wl

# Object file suffix (normally "o").
objext="$ac_objext"

# Old archive suffix (normally "a").
libext="$libext"

# Shared library suffix (normally ".so").
shrext_cmds='$shrext_cmds'

# Executable file suffix (normally "").
exeext="$exeext"

# Additional compiler flags for building library objects.
pic_flag=$lt_lt_prog_compiler_pic
pic_mode=$pic_mode

# What is the maximum length of a command?
max_cmd_len=$lt_cv_sys_max_cmd_len

# Does compiler simultaneously support -c and -o options?
compiler_c_o=$lt_lt_cv_prog_compiler_c_o

# Must we lock files when doing compilation?
need_locks=$lt_need_locks

# Do we need the lib prefix for modules?
need_lib_prefix=$need_lib_prefix

# Do we need a version for libraries?
need_version=$need_version

# Whether dlopen is supported.
dlopen_support=$enable_dlopen

# Whether dlopen of programs is supported.
dlopen_self=$enable_dlopen_self

# Whether dlopen of statically linked programs is supported.
dlopen_self_static=$enable_dlopen_self_static

# Compiler flag to prevent dynamic linking.
link_static_flag=$lt_lt_prog_compiler_static

# Compiler flag to turn off builtin functions.
no_builtin_flag=$lt_lt_prog_compiler_no_builtin_flag

# Compiler flag to allow reflexive dlopens.
export_dynamic_flag_spec=$lt_export_dynamic_flag_spec

# Compiler flag to generate shared objects directly from archives.
whole_archive_flag_spec=$lt_whole_archive_flag_spec

# Compiler flag to generate thread-safe objects.
thread_safe_flag_spec=$lt_thread_safe_flag_spec

# Library versioning type.
version_type=$version_type

# Format of library name prefix.
libname_spec=$lt_libname_spec

# List of archive names.  First name is the real one, the rest are links.
# The last name is the one that the linker finds with -lNAME.
library_names_spec=$lt_library_names_spec

# The coded name of the library, if different from the real name.
soname_spec=$lt_soname_spec

# Commands used to build and install an old-style archive.
RANLIB=$lt_RANLIB
old_archive_cmds=$lt_old_archive_cmds
old_postinstall_cmds=$lt_old_postinstall_cmds
old_postuninstall_cmds=$lt_old_postuninstall_cmds

# Create an old-style archive from a shared archive.
old_archive_from_new_cmds=$lt_old_archive_from_new_cmds

# Create a temporary old-style archive to link instead of a shared archive.
old_archive_from_expsyms_cmds=$lt_old_archive_from_expsyms_cmds

# Commands used to build and install a shared archive.
archive_cmds=$lt_archive_cmds
archive_expsym_cmds=$lt_archive_expsym_cmds
postinstall_cmds=$lt_postinstall_cmds
postuninstall_cmds=$lt_postuninstall_cmds

# Commands used to build a loadable module (assumed same as above if empty)
module_cmds=$lt_module_cmds
module_expsym_cmds=$lt_module_expsym_cmds

# Commands to strip libraries.
old_striplib=$lt_old_striplib
striplib=$lt_striplib

# Dependencies to place before the objects being linked to create a
# shared library.
predep_objects=$lt_predep_objects

# Dependencies to place after the objects being linked to create a
# shared library.
postdep_objects=$lt_postdep_objects

# Dependencies to place before the objects being linked to create a
# shared library.
predeps=$lt_predeps

# Dependencies to place after the objects being linked to create a
# shared library.
postdeps=$lt_postdeps

# The library search path used internally by the compiler when linking
# a shared library.
compiler_lib_search_path=$lt_compiler_lib_search_path

# Method to check whether dependent libraries are shared objects.
deplibs_check_method=$lt_deplibs_check_method

# Command to use when deplibs_check_method == file_magic.
file_magic_cmd=$lt_file_magic_cmd

# Flag that allows shared libraries with undefined symbols to be built.
allow_undefined_flag=$lt_allow_undefined_flag

# Flag that forces no undefined symbols.
no_undefined_flag=$lt_no_undefined_flag

# Commands used to finish a libtool library installation in a directory.
finish_cmds=$lt_finish_cmds

# Same as above, but a single script fragment to be evaled but not shown.
finish_eval=$lt_finish_eval

# Take the output of nm and produce a listing of raw symbols and C names.
global_symbol_pipe=$lt_lt_cv_sys_global_symbol_pipe

# Transform the output of nm in a proper C declaration
global_symbol_to_cdecl=$lt_lt_cv_sys_global_symbol_to_cdecl

# Transform the output of nm in a C name address pair
global_symbol_to_c_name_address=$lt_lt_cv_sys_global_symbol_to_c_name_address

# This is the shared library runtime path variable.
runpath_var=$runpath_var

# This is the shared library path variable.
shlibpath_var=$shlibpath_var

# Is shlibpath searched before the hard-coded library search path?
shlibpath_overrides_runpath=$shlibpath_overrides_runpath

# How to hardcode a shared library path into an executable.
hardcode_action=$hardcode_action

# Whether we should hardcode library paths into libraries.
hardcode_into_libs=$hardcode_into_libs

# Flag to hardcode \$libdir into a binary during linking.
# This must work even if \$libdir does not exist.
hardcode_libdir_flag_spec=$lt_hardcode_libdir_flag_spec

# If ld is used when linking, flag to hardcode \$libdir into
# a binary during linking. This must work even if \$libdir does
# not exist.
hardcode_libdir_flag_spec_ld=$lt_hardcode_libdir_flag_spec_ld

# Whether we need a single -rpath flag with a separated argument.
hardcode_libdir_separator=$lt_hardcode_libdir_separator

# Set to yes if using DIR/libNAME${shared_ext} during linking hardcodes DIR into the
# resulting binary.
hardcode_direct=$hardcode_direct

# Set to yes if using the -LDIR flag during linking hardcodes DIR into the
# resulting binary.
hardcode_minus_L=$hardcode_minus_L

# Set to yes if using SHLIBPATH_VAR=DIR during linking hardcodes DIR into
# the resulting binary.
hardcode_shlibpath_var=$hardcode_shlibpath_var

# Set to yes if building a shared library automatically hardcodes DIR into the library
# and all subsequent libraries and executables linked against it.
hardcode_automatic=$hardcode_automatic

# Variables whose values should be saved in libtool wrapper scripts and
# restored at relink time.
variables_saved_for_relink="$variables_saved_for_relink"

# Whether libtool must link a program against all its dependency libraries.
link_all_deplibs=$link_all_deplibs

# Compile-time system search path for libraries
sys_lib_search_path_spec=$lt_sys_lib_search_path_spec

# Run-time system search path for libraries
sys_lib_dlsearch_path_spec=$lt_sys_lib_dlsearch_path_spec

# Fix the shell variable \$srcfile for the compiler.
fix_srcfile_path="$fix_srcfile_path"

# Set to yes if exported symbols are required.
always_export_symbols=$always_export_symbols

# The commands to list exported symbols.
export_symbols_cmds=$lt_export_symbols_cmds

# The commands to extract the exported symbol list from a shared archive.
extract_expsyms_cmds=$lt_extract_expsyms_cmds

# Symbols that should not be listed in the preloaded symbols.
exclude_expsyms=$lt_exclude_expsyms

# Symbols that must always be exported.
include_expsyms=$lt_include_expsyms

# ### END LIBTOOL CONFIG

__EOF__


  case $host_os in
  aix3*)
    cat <<\EOF >> "$cfgfile"

# AIX sometimes has problems with the GCC collect2 program.  For some
# reason, if we set the COLLECT_NAMES environment variable, the problems
# vanish in a puff of smoke.
if test "X${COLLECT_NAMES+set}" != Xset; then
  COLLECT_NAMES=
  export COLLECT_NAMES
fi
EOF
    ;;
  esac

  # We use sed instead of cat because bash on DJGPP gets confused if
  # if finds mixed CR/LF and LF-only lines.  Since sed operates in
  # text mode, it properly converts lines to CR/LF.  This bash problem
  # is reportedly fixed, but why not run on old versions too?
  sed '$q' "$ltmain" >> "$cfgfile" || (rm -f "$cfgfile"; exit 1)

  mv -f "$cfgfile" "$ofile" || \
    (rm -f "$ofile" && cp "$cfgfile" "$ofile" && rm -f "$cfgfile")
  chmod +x "$ofile"

else
  # If there is no Makefile yet, we rely on a make rule to execute
  # `config.status --recheck' to rerun these tests and create the
  # libtool script then.
  ltmain_in=`echo $ltmain | sed -e 's/\.sh$/.in/'`
  if test -f "$ltmain_in"; then
    test -f Makefile && make "$ltmain"
  fi
fi


ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu

CC="$lt_save_CC"


# Check whether --with-tags or --without-tags was given.
if test "${with_tags+set}" = set; then
  withval="$with_tags"
  tagnames="$withval"
fi;

if test -f "$ltmain" && test -n "$tagnames"; then
  if test ! -f "${ofile}"; then
    { echo "$as_me:$LINENO: WARNING: output file \`$ofile' does not exist" >&5
echo "$as_me: WARNING: output file \`$ofile' does not exist" >&2;}
  fi

  if test -z "$LTCC"; then
    eval "`$SHELL ${ofile} --config | grep '^LTCC='`"
    if test -z "$LTCC"; then
      { echo "$as_me:$LINENO: WARNING: output file \`$ofile' does not look like a libtool script" >&5
echo "$as_me: WARNING: output file \`$ofile' does not look like a libtool script" >&2;}
    else
      { echo "$as_me:$LINENO: WARNING: using \`LTCC=$LTCC', extracted from \`$ofile'" >&5
echo "$as_me: WARNING: using \`LTCC=$LTCC', extracted from \`$ofile'" >&2;}
    fi
  fi
  if test -z "$LTCFLAGS"; then
    eval "`$SHELL ${ofile} --config | grep '^LTCFLAGS='`"
  fi

  # Extract list of available tagged configurations in $ofile.
  # Note that this assumes the entire list is on one line.
  available_tags=`grep "^available_tags=" "${ofile}" | $SED -e 's/available_tags=\(.*$\)/\1/' -e 's/\"//g'`

  lt_save_ifs="$IFS"; IFS="${IFS}$PATH_SEPARATOR,"
  for tagname in $tagnames; do
    IFS="$lt_save_ifs"
    # Check whether tagname contains only valid characters
    case `$echo "X$tagname" | $Xsed -e 's:[-_ABCDEFGHIJKLMNOPQRSTUVWXYZabcdefghijklmnopqrstuvwxyz1234567890,/]::g'` in
    "") ;;
    *)  { { echo "$as_me:$LINENO: error: invalid tag name: $tagname" >&5
echo "$as_me: error: invalid tag name: $tagname" >&2;}
   { (exit 1); exit 1; }; }
	;;
    esac

    if grep "^# ### BEGIN LIBTOOL TAG CONFIG: $tagname$" < "${ofile}" > /dev/null
    then
      { { echo "$as_me:$LINENO: error: tag name \"$tagname\" already exists" >&5
echo "$as_me: error: tag name \"$tagname\" already exists" >&2;}
   { (exit 1); exit 1; }; }
    fi

    # Update the list of available tags.
    if test -n "$tagname"; then
      echo appending configuration tag \"$tagname\" to $ofile

      case $tagname in
      CXX)
	if test -n "$CXX" && ( test "X$CXX" != "Xno" &&
	    ( (test "X$CXX" = "Xg++" && `g++ -v >/dev/null 2>&1` ) ||
	    (test "X$CXX" != "Xg++"))) ; then
	  ac_ext=cc
ac_cpp='$CXXCPP $CPPFLAGS'
ac_compile='$CXX -c $CXXFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CXX -o conftest$ac_exeext $CXXFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_cxx_compiler_gnu




archive_cmds_need_lc_CXX=no
allow_undefined_flag_CXX=
always_export_symbols_CXX=no
archive_expsym_cmds_CXX=
export_dynamic_flag_spec_CXX=
hardcode_direct_CXX=no
hardcode_libdir_flag_spec_CXX=
hardcode_libdir_flag_spec_ld_CXX=
hardcode_libdir_separator_CXX=
hardcode_minus_L_CXX=no
hardcode_shlibpath_var_CXX=unsupported
hardcode_automatic_CXX=no
module_cmds_CXX=
module_expsym_cmds_CXX=
link_all_deplibs_CXX=unknown
old_archive_cmds_CXX=$old_archive_cmds
no_undefined_flag_CXX=
whole_archive_flag_spec_CXX=
enable_shared_with_static_runtimes_CXX=no

# Dependencies to place before and after the object being linked:
predep_objects_CXX=
postdep_objects_CXX=
predeps_CXX=
postdeps_CXX=
compiler_lib_search_path_CXX=

# Source file extension for C++ test sources.
ac_ext=cpp

# Object file extension for compiled C++ test sources.
objext=o
objext_CXX=$objext

# Code to be used in simple compile tests
lt_simple_compile_test_code="int some_variable = 0;\n"

# Code to be used in simple link tests
lt_simple_link_test_code='int main(int, char *[]) { return(0); }\n'

# ltmain only uses $CC for tagged configurations so make sure $CC is set.

# If no C compiler was specified, use CC.
LTCC=${LTCC-"$CC"}

# If no C compiler flags were specified, use CFLAGS.
LTCFLAGS=${LTCFLAGS-"$CFLAGS"}

# Allow CC to be a program name with arguments.
compiler=$CC


# save warnings/boilerplate of simple test code
ac_outfile=conftest.$ac_objext
printf "$lt_simple_compile_test_code" >conftest.$ac_ext
eval "$ac_compile" 2>&1 >/dev/null | $SED '/^$/d; /^ *+/d' >conftest.err
_lt_compiler_boilerplate=`cat conftest.err`
$rm conftest*

ac_outfile=conftest.$ac_objext
printf "$lt_simple_link_test_code" >conftest.$ac_ext
eval "$ac_link" 2>&1 >/dev/null | $SED '/^$/d; /^ *+/d' >conftest.err
_lt_linker_boilerplate=`cat conftest.err`
$rm conftest*


# Allow CC to be a program name with arguments.
lt_save_CC=$CC
lt_save_LD=$LD
lt_save_GCC=$GCC
GCC=$GXX
lt_save_with_gnu_ld=$with_gnu_ld
lt_save_path_LD=$lt_cv_path_LD
if test -n "${lt_cv_prog_gnu_ldcxx+set}"; then
  lt_cv_prog_gnu_ld=$lt_cv_prog_gnu_ldcxx
else
  $as_unset lt_cv_prog_gnu_ld
fi
if test -n "${lt_cv_path_LDCXX+set}"; then
  lt_cv_path_LD=$lt_cv_path_LDCXX
else
  $as_unset lt_cv_path_LD
fi
test -z "${LDCXX+set}" || LD=$LDCXX
CC=${CXX-"c++"}
compiler=$CC
compiler_CXX=$CC
for cc_temp in $compiler""; do
  case $cc_temp in
    compile | *[\\/]compile | ccache | *[\\/]ccache ) ;;
    distcc | *[\\/]distcc | purify | *[\\/]purify ) ;;
    \-*) ;;
    *) break;;
  esac
done
cc_basename=`$echo "X$cc_temp" | $Xsed -e 's%.*/%%' -e "s%^$host_alias-%%"`


# We don't want -fno-exception wen compiling C++ code, so set the
# no_builtin_flag separately
if test "$GXX" = yes; then
  lt_prog_compiler_no_builtin_flag_CXX=' -fno-builtin'
else
  lt_prog_compiler_no_builtin_flag_CXX=
fi

if test "$GXX" = yes; then
  # Set up default GNU C++ configuration


# Check whether --with-gnu-ld or --without-gnu-ld was given.
if test "${with_gnu_ld+set}" = set; then
  withval="$with_gnu_ld"
  test "$withval" = no || with_gnu_ld=yes
else
  with_gnu_ld=no
fi;
ac_prog=ld
if test "$GCC" = yes; then
  # Check if gcc -print-prog-name=ld gives a path.
  echo "$as_me:$LINENO: checking for ld used by $CC" >&5
echo $ECHO_N "checking for ld used by $CC... $ECHO_C" >&6
  case $host in
  *-*-mingw*)
    # gcc leaves a trailing carriage return which upsets mingw
    ac_prog=`($CC -print-prog-name=ld) 2>&5 | tr -d '\015'` ;;
  *)
    ac_prog=`($CC -print-prog-name=ld) 2>&5` ;;
  esac
  case $ac_prog in
    # Accept absolute paths.
    [\\/]* | ?:[\\/]*)
      re_direlt='/[^/][^/]*/\.\./'
      # Canonicalize the pathname of ld
      ac_prog=`echo $ac_prog| $SED 's%\\\\%/%g'`
      while echo $ac_prog | grep "$re_direlt" > /dev/null 2>&1; do
	ac_prog=`echo $ac_prog| $SED "s%$re_direlt%/%"`
      done
      test -z "$LD" && LD="$ac_prog"
      ;;
  "")
    # If it fails, then pretend we aren't using GCC.
    ac_prog=ld
    ;;
  *)
    # If it is relative, then search for the first ld in PATH.
    with_gnu_ld=unknown
    ;;
  esac
elif test "$with_gnu_ld" = yes; then
  echo "$as_me:$LINENO: checking for GNU ld" >&5
echo $ECHO_N "checking for GNU ld... $ECHO_C" >&6
else
  echo "$as_me:$LINENO: checking for non-GNU ld" >&5
echo $ECHO_N "checking for non-GNU ld... $ECHO_C" >&6
fi
if test "${lt_cv_path_LD+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  if test -z "$LD"; then
  lt_save_ifs="$IFS"; IFS=$PATH_SEPARATOR
  for ac_dir in $PATH; do
    IFS="$lt_save_ifs"
    test -z "$ac_dir" && ac_dir=.
    if test -f "$ac_dir/$ac_prog" || test -f "$ac_dir/$ac_prog$ac_exeext"; then
      lt_cv_path_LD="$ac_dir/$ac_prog"
      # Check to see if the program is GNU ld.  I'd rather use --version,
      # but apparently some variants of GNU ld only accept -v.
      # Break only if it was the GNU/non-GNU ld that we prefer.
      case `"$lt_cv_path_LD" -v 2>&1 &5
echo "${ECHO_T}$LD" >&6
else
  echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
fi
test -z "$LD" && { { echo "$as_me:$LINENO: error: no acceptable ld found in \$PATH" >&5
echo "$as_me: error: no acceptable ld found in \$PATH" >&2;}
   { (exit 1); exit 1; }; }
echo "$as_me:$LINENO: checking if the linker ($LD) is GNU ld" >&5
echo $ECHO_N "checking if the linker ($LD) is GNU ld... $ECHO_C" >&6
if test "${lt_cv_prog_gnu_ld+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  # I'd rather use --version here, but apparently some GNU lds only accept -v.
case `$LD -v 2>&1 &5
echo "${ECHO_T}$lt_cv_prog_gnu_ld" >&6
with_gnu_ld=$lt_cv_prog_gnu_ld



  # Check if GNU C++ uses GNU ld as the underlying linker, since the
  # archiving commands below assume that GNU ld is being used.
  if test "$with_gnu_ld" = yes; then
    archive_cmds_CXX='$CC -shared -nostdlib $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags ${wl}-soname $wl$soname -o $lib'
    archive_expsym_cmds_CXX='$CC -shared -nostdlib $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags ${wl}-soname $wl$soname ${wl}-retain-symbols-file $wl$export_symbols -o $lib'

    hardcode_libdir_flag_spec_CXX='${wl}--rpath ${wl}$libdir'
    export_dynamic_flag_spec_CXX='${wl}--export-dynamic'

    # If archive_cmds runs LD, not CC, wlarc should be empty
    # XXX I think wlarc can be eliminated in ltcf-cxx, but I need to
    #     investigate it a little bit more. (MM)
    wlarc='${wl}'

    # ancient GNU ld didn't support --whole-archive et. al.
    if eval "`$CC -print-prog-name=ld` --help 2>&1" | \
	grep 'no-whole-archive' > /dev/null; then
      whole_archive_flag_spec_CXX="$wlarc"'--whole-archive$convenience '"$wlarc"'--no-whole-archive'
    else
      whole_archive_flag_spec_CXX=
    fi
  else
    with_gnu_ld=no
    wlarc=

    # A generic and very simple default shared library creation
    # command for GNU C++ for the case where it uses the native
    # linker, instead of GNU ld.  If possible, this setting should
    # overridden to take advantage of the native linker features on
    # the platform it is being used on.
    archive_cmds_CXX='$CC -shared -nostdlib $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags -o $lib'
  fi

  # Commands to make compiler produce verbose output that lists
  # what "hidden" libraries, object files and flags are used when
  # linking a shared library.
  output_verbose_link_cmd='$CC -shared $CFLAGS -v conftest.$objext 2>&1 | grep "\-L"'

else
  GXX=no
  with_gnu_ld=no
  wlarc=
fi

# PORTME: fill in a description of your system's C++ link characteristics
echo "$as_me:$LINENO: checking whether the $compiler linker ($LD) supports shared libraries" >&5
echo $ECHO_N "checking whether the $compiler linker ($LD) supports shared libraries... $ECHO_C" >&6
ld_shlibs_CXX=yes
case $host_os in
  aix3*)
    # FIXME: insert proper C++ library support
    ld_shlibs_CXX=no
    ;;
  aix4* | aix5*)
    if test "$host_cpu" = ia64; then
      # On IA64, the linker does run time linking by default, so we don't
      # have to do anything special.
      aix_use_runtimelinking=no
      exp_sym_flag='-Bexport'
      no_entry_flag=""
    else
      aix_use_runtimelinking=no

      # Test if we are trying to use run time linking or normal
      # AIX style linking. If -brtl is somewhere in LDFLAGS, we
      # need to do runtime linking.
      case $host_os in aix4.[23]|aix4.[23].*|aix5*)
	for ld_flag in $LDFLAGS; do
	  case $ld_flag in
	  *-brtl*)
	    aix_use_runtimelinking=yes
	    break
	    ;;
	  esac
	done
	;;
      esac

      exp_sym_flag='-bexport'
      no_entry_flag='-bnoentry'
    fi

    # When large executables or shared objects are built, AIX ld can
    # have problems creating the table of contents.  If linking a library
    # or program results in "error TOC overflow" add -mminimal-toc to
    # CXXFLAGS/CFLAGS for g++/gcc.  In the cases where that is not
    # enough to fix the problem, add -Wl,-bbigtoc to LDFLAGS.

    archive_cmds_CXX=''
    hardcode_direct_CXX=yes
    hardcode_libdir_separator_CXX=':'
    link_all_deplibs_CXX=yes

    if test "$GXX" = yes; then
      case $host_os in aix4.[012]|aix4.[012].*)
      # We only want to do this on AIX 4.2 and lower, the check
      # below for broken collect2 doesn't work under 4.3+
	collect2name=`${CC} -print-prog-name=collect2`
	if test -f "$collect2name" && \
	   strings "$collect2name" | grep resolve_lib_name >/dev/null
	then
	  # We have reworked collect2
	  hardcode_direct_CXX=yes
	else
	  # We have old collect2
	  hardcode_direct_CXX=unsupported
	  # It fails to find uninstalled libraries when the uninstalled
	  # path is not listed in the libpath.  Setting hardcode_minus_L
	  # to unsupported forces relinking
	  hardcode_minus_L_CXX=yes
	  hardcode_libdir_flag_spec_CXX='-L$libdir'
	  hardcode_libdir_separator_CXX=
	fi
	;;
      esac
      shared_flag='-shared'
      if test "$aix_use_runtimelinking" = yes; then
	shared_flag="$shared_flag "'${wl}-G'
      fi
    else
      # not using gcc
      if test "$host_cpu" = ia64; then
	# VisualAge C++, Version 5.5 for AIX 5L for IA-64, Beta 3 Release
	# chokes on -Wl,-G. The following line is correct:
	shared_flag='-G'
      else
	if test "$aix_use_runtimelinking" = yes; then
	  shared_flag='${wl}-G'
	else
	  shared_flag='${wl}-bM:SRE'
	fi
      fi
    fi

    # It seems that -bexpall does not export symbols beginning with
    # underscore (_), so it is better to generate a list of symbols to export.
    always_export_symbols_CXX=yes
    if test "$aix_use_runtimelinking" = yes; then
      # Warning - without using the other runtime loading flags (-brtl),
      # -berok will link without error, but may produce a broken library.
      allow_undefined_flag_CXX='-berok'
      # Determine the default libpath from the value encoded in an empty executable.
      cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */

int
main ()
{

  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then

aix_libpath=`dump -H conftest$ac_exeext 2>/dev/null | $SED -n -e '/Import File Strings/,/^$/ { /^0/ { s/^0  *\(.*\)$/\1/; p; }
}'`
# Check for a 64-bit object if we didn't find anything.
if test -z "$aix_libpath"; then aix_libpath=`dump -HX64 conftest$ac_exeext 2>/dev/null | $SED -n -e '/Import File Strings/,/^$/ { /^0/ { s/^0  *\(.*\)$/\1/; p; }
}'`; fi
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
if test -z "$aix_libpath"; then aix_libpath="/usr/lib:/lib"; fi

      hardcode_libdir_flag_spec_CXX='${wl}-blibpath:$libdir:'"$aix_libpath"

      archive_expsym_cmds_CXX="\$CC"' -o $output_objdir/$soname $libobjs $deplibs '"\${wl}$no_entry_flag"' $compiler_flags `if test "x${allow_undefined_flag}" != "x"; then echo "${wl}${allow_undefined_flag}"; else :; fi` '"\${wl}$exp_sym_flag:\$export_symbols $shared_flag"
     else
      if test "$host_cpu" = ia64; then
	hardcode_libdir_flag_spec_CXX='${wl}-R $libdir:/usr/lib:/lib'
	allow_undefined_flag_CXX="-z nodefs"
	archive_expsym_cmds_CXX="\$CC $shared_flag"' -o $output_objdir/$soname $libobjs $deplibs '"\${wl}$no_entry_flag"' $compiler_flags ${wl}${allow_undefined_flag} '"\${wl}$exp_sym_flag:\$export_symbols"
      else
	# Determine the default libpath from the value encoded in an empty executable.
	cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */

int
main ()
{

  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_cxx_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then

aix_libpath=`dump -H conftest$ac_exeext 2>/dev/null | $SED -n -e '/Import File Strings/,/^$/ { /^0/ { s/^0  *\(.*\)$/\1/; p; }
}'`
# Check for a 64-bit object if we didn't find anything.
if test -z "$aix_libpath"; then aix_libpath=`dump -HX64 conftest$ac_exeext 2>/dev/null | $SED -n -e '/Import File Strings/,/^$/ { /^0/ { s/^0  *\(.*\)$/\1/; p; }
}'`; fi
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
if test -z "$aix_libpath"; then aix_libpath="/usr/lib:/lib"; fi

	hardcode_libdir_flag_spec_CXX='${wl}-blibpath:$libdir:'"$aix_libpath"
	# Warning - without using the other run time loading flags,
	# -berok will link without error, but may produce a broken library.
	no_undefined_flag_CXX=' ${wl}-bernotok'
	allow_undefined_flag_CXX=' ${wl}-berok'
	# Exported symbols can be pulled into shared objects from archives
	whole_archive_flag_spec_CXX='$convenience'
	archive_cmds_need_lc_CXX=yes
	# This is similar to how AIX traditionally builds its shared libraries.
	archive_expsym_cmds_CXX="\$CC $shared_flag"' -o $output_objdir/$soname $libobjs $deplibs ${wl}-bnoentry $compiler_flags ${wl}-bE:$export_symbols${allow_undefined_flag}~$AR $AR_FLAGS $output_objdir/$libname$release.a $output_objdir/$soname'
      fi
    fi
    ;;

  beos*)
    if $LD --help 2>&1 | grep ': supported targets:.* elf' > /dev/null; then
      allow_undefined_flag_CXX=unsupported
      # Joseph Beckenbach  says some releases of gcc
      # support --undefined.  This deserves some investigation.  FIXME
      archive_cmds_CXX='$CC -nostart $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib'
    else
      ld_shlibs_CXX=no
    fi
    ;;

  chorus*)
    case $cc_basename in
      *)
	# FIXME: insert proper C++ library support
	ld_shlibs_CXX=no
	;;
    esac
    ;;

  cygwin* | mingw* | pw32*)
    # _LT_AC_TAGVAR(hardcode_libdir_flag_spec, CXX) is actually meaningless,
    # as there is no search path for DLLs.
    hardcode_libdir_flag_spec_CXX='-L$libdir'
    allow_undefined_flag_CXX=unsupported
    always_export_symbols_CXX=no
    enable_shared_with_static_runtimes_CXX=yes

    if $LD --help 2>&1 | grep 'auto-import' > /dev/null; then
      archive_cmds_CXX='$CC -shared -nostdlib $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags -o $output_objdir/$soname ${wl}--enable-auto-image-base -Xlinker --out-implib -Xlinker $lib'
      # If the export-symbols file already is a .def file (1st line
      # is EXPORTS), use it as is; otherwise, prepend...
      archive_expsym_cmds_CXX='if test "x`$SED 1q $export_symbols`" = xEXPORTS; then
	cp $export_symbols $output_objdir/$soname.def;
      else
	echo EXPORTS > $output_objdir/$soname.def;
	cat $export_symbols >> $output_objdir/$soname.def;
      fi~
      $CC -shared -nostdlib $output_objdir/$soname.def $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags -o $output_objdir/$soname ${wl}--enable-auto-image-base -Xlinker --out-implib -Xlinker $lib'
    else
      ld_shlibs_CXX=no
    fi
  ;;
      darwin* | rhapsody*)
        case $host_os in
        rhapsody* | darwin1.[012])
         allow_undefined_flag_CXX='${wl}-undefined ${wl}suppress'
         ;;
       *) # Darwin 1.3 on
         if test -z ${MACOSX_DEPLOYMENT_TARGET} ; then
           allow_undefined_flag_CXX='${wl}-flat_namespace ${wl}-undefined ${wl}suppress'
         else
           case ${MACOSX_DEPLOYMENT_TARGET} in
             10.[012])
               allow_undefined_flag_CXX='${wl}-flat_namespace ${wl}-undefined ${wl}suppress'
               ;;
             10.*)
               allow_undefined_flag_CXX='${wl}-undefined ${wl}dynamic_lookup'
               ;;
           esac
         fi
         ;;
        esac
      archive_cmds_need_lc_CXX=no
      hardcode_direct_CXX=no
      hardcode_automatic_CXX=yes
      hardcode_shlibpath_var_CXX=unsupported
      whole_archive_flag_spec_CXX=''
      link_all_deplibs_CXX=yes

    if test "$GXX" = yes ; then
      lt_int_apple_cc_single_mod=no
      output_verbose_link_cmd='echo'
      if $CC -dumpspecs 2>&1 | $EGREP 'single_module' >/dev/null ; then
       lt_int_apple_cc_single_mod=yes
      fi
      if test "X$lt_int_apple_cc_single_mod" = Xyes ; then
       archive_cmds_CXX='$CC -dynamiclib -single_module $allow_undefined_flag -o $lib $libobjs $deplibs $compiler_flags -install_name $rpath/$soname $verstring'
      else
          archive_cmds_CXX='$CC -r -keep_private_externs -nostdlib -o ${lib}-master.o $libobjs~$CC -dynamiclib $allow_undefined_flag -o $lib ${lib}-master.o $deplibs $compiler_flags -install_name $rpath/$soname $verstring'
        fi
        module_cmds_CXX='$CC $allow_undefined_flag -o $lib -bundle $libobjs $deplibs$compiler_flags'
        # Don't fix this by using the ld -exported_symbols_list flag, it doesn't exist in older darwin lds
          if test "X$lt_int_apple_cc_single_mod" = Xyes ; then
            archive_expsym_cmds_CXX='sed -e "s,#.*,," -e "s,^[    ]*,," -e "s,^\(..*\),_&," < $export_symbols > $output_objdir/${libname}-symbols.expsym~$CC -dynamiclib -single_module $allow_undefined_flag -o $lib $libobjs $deplibs $compiler_flags -install_name $rpath/$soname $verstring~nmedit -s $output_objdir/${libname}-symbols.expsym ${lib}'
          else
            archive_expsym_cmds_CXX='sed -e "s,#.*,," -e "s,^[    ]*,," -e "s,^\(..*\),_&," < $export_symbols > $output_objdir/${libname}-symbols.expsym~$CC -r -keep_private_externs -nostdlib -o ${lib}-master.o $libobjs~$CC -dynamiclib $allow_undefined_flag -o $lib ${lib}-master.o $deplibs $compiler_flags -install_name $rpath/$soname $verstring~nmedit -s $output_objdir/${libname}-symbols.expsym ${lib}'
          fi
            module_expsym_cmds_CXX='sed -e "s,#.*,," -e "s,^[    ]*,," -e "s,^\(..*\),_&," < $export_symbols > $output_objdir/${libname}-symbols.expsym~$CC $allow_undefined_flag  -o $lib -bundle $libobjs $deplibs$compiler_flags~nmedit -s $output_objdir/${libname}-symbols.expsym ${lib}'
      else
      case $cc_basename in
        xlc*)
         output_verbose_link_cmd='echo'
          archive_cmds_CXX='$CC -qmkshrobj ${wl}-single_module $allow_undefined_flag -o $lib $libobjs $deplibs $compiler_flags ${wl}-install_name ${wl}`echo $rpath/$soname` $verstring'
          module_cmds_CXX='$CC $allow_undefined_flag -o $lib -bundle $libobjs $deplibs$compiler_flags'
          # Don't fix this by using the ld -exported_symbols_list flag, it doesn't exist in older darwin lds
          archive_expsym_cmds_CXX='sed -e "s,#.*,," -e "s,^[    ]*,," -e "s,^\(..*\),_&," < $export_symbols > $output_objdir/${libname}-symbols.expsym~$CC -qmkshrobj ${wl}-single_module $allow_undefined_flag -o $lib $libobjs $deplibs $compiler_flags ${wl}-install_name ${wl}$rpath/$soname $verstring~nmedit -s $output_objdir/${libname}-symbols.expsym ${lib}'
          module_expsym_cmds_CXX='sed -e "s,#.*,," -e "s,^[    ]*,," -e "s,^\(..*\),_&," < $export_symbols > $output_objdir/${libname}-symbols.expsym~$CC $allow_undefined_flag  -o $lib -bundle $libobjs $deplibs$compiler_flags~nmedit -s $output_objdir/${libname}-symbols.expsym ${lib}'
          ;;
       *)
         ld_shlibs_CXX=no
          ;;
      esac
      fi
        ;;

  dgux*)
    case $cc_basename in
      ec++*)
	# FIXME: insert proper C++ library support
	ld_shlibs_CXX=no
	;;
      ghcx*)
	# Green Hills C++ Compiler
	# FIXME: insert proper C++ library support
	ld_shlibs_CXX=no
	;;
      *)
	# FIXME: insert proper C++ library support
	ld_shlibs_CXX=no
	;;
    esac
    ;;
  freebsd[12]*)
    # C++ shared libraries reported to be fairly broken before switch to ELF
    ld_shlibs_CXX=no
    ;;
  freebsd-elf*)
    archive_cmds_need_lc_CXX=no
    ;;
  freebsd* | kfreebsd*-gnu | dragonfly*)
    # FreeBSD 3 and later use GNU C++ and GNU ld with standard ELF
    # conventions
    ld_shlibs_CXX=yes
    ;;
  gnu*)
    ;;
  hpux9*)
    hardcode_libdir_flag_spec_CXX='${wl}+b ${wl}$libdir'
    hardcode_libdir_separator_CXX=:
    export_dynamic_flag_spec_CXX='${wl}-E'
    hardcode_direct_CXX=yes
    hardcode_minus_L_CXX=yes # Not in the search PATH,
				# but as the default
				# location of the library.

    case $cc_basename in
    CC*)
      # FIXME: insert proper C++ library support
      ld_shlibs_CXX=no
      ;;
    aCC*)
      archive_cmds_CXX='$rm $output_objdir/$soname~$CC -b ${wl}+b ${wl}$install_libdir -o $output_objdir/$soname $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags~test $output_objdir/$soname = $lib || mv $output_objdir/$soname $lib'
      # Commands to make compiler produce verbose output that lists
      # what "hidden" libraries, object files and flags are used when
      # linking a shared library.
      #
      # There doesn't appear to be a way to prevent this compiler from
      # explicitly linking system object files so we need to strip them
      # from the output so that they don't get included in the library
      # dependencies.
      output_verbose_link_cmd='templist=`($CC -b $CFLAGS -v conftest.$objext 2>&1) | grep "[-]L"`; list=""; for z in $templist; do case $z in conftest.$objext) list="$list $z";; *.$objext);; *) list="$list $z";;esac; done; echo $list'
      ;;
    *)
      if test "$GXX" = yes; then
        archive_cmds_CXX='$rm $output_objdir/$soname~$CC -shared -nostdlib -fPIC ${wl}+b ${wl}$install_libdir -o $output_objdir/$soname $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags~test $output_objdir/$soname = $lib || mv $output_objdir/$soname $lib'
      else
        # FIXME: insert proper C++ library support
        ld_shlibs_CXX=no
      fi
      ;;
    esac
    ;;
  hpux10*|hpux11*)
    if test $with_gnu_ld = no; then
      hardcode_libdir_flag_spec_CXX='${wl}+b ${wl}$libdir'
      hardcode_libdir_separator_CXX=:

      case $host_cpu in
      hppa*64*|ia64*)
	hardcode_libdir_flag_spec_ld_CXX='+b $libdir'
        ;;
      *)
	export_dynamic_flag_spec_CXX='${wl}-E'
        ;;
      esac
    fi
    case $host_cpu in
    hppa*64*|ia64*)
      hardcode_direct_CXX=no
      hardcode_shlibpath_var_CXX=no
      ;;
    *)
      hardcode_direct_CXX=yes
      hardcode_minus_L_CXX=yes # Not in the search PATH,
					      # but as the default
					      # location of the library.
      ;;
    esac

    case $cc_basename in
      CC*)
	# FIXME: insert proper C++ library support
	ld_shlibs_CXX=no
	;;
      aCC*)
	case $host_cpu in
	hppa*64*)
	  archive_cmds_CXX='$CC -b ${wl}+h ${wl}$soname -o $lib $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags'
	  ;;
	ia64*)
	  archive_cmds_CXX='$CC -b ${wl}+h ${wl}$soname ${wl}+nodefaultrpath -o $lib $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags'
	  ;;
	*)
	  archive_cmds_CXX='$CC -b ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags'
	  ;;
	esac
	# Commands to make compiler produce verbose output that lists
	# what "hidden" libraries, object files and flags are used when
	# linking a shared library.
	#
	# There doesn't appear to be a way to prevent this compiler from
	# explicitly linking system object files so we need to strip them
	# from the output so that they don't get included in the library
	# dependencies.
	output_verbose_link_cmd='templist=`($CC -b $CFLAGS -v conftest.$objext 2>&1) | grep "\-L"`; list=""; for z in $templist; do case $z in conftest.$objext) list="$list $z";; *.$objext);; *) list="$list $z";;esac; done; echo $list'
	;;
      *)
	if test "$GXX" = yes; then
	  if test $with_gnu_ld = no; then
	    case $host_cpu in
	    hppa*64*)
	      archive_cmds_CXX='$CC -shared -nostdlib -fPIC ${wl}+h ${wl}$soname -o $lib $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags'
	      ;;
	    ia64*)
	      archive_cmds_CXX='$CC -shared -nostdlib -fPIC ${wl}+h ${wl}$soname ${wl}+nodefaultrpath -o $lib $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags'
	      ;;
	    *)
	      archive_cmds_CXX='$CC -shared -nostdlib -fPIC ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags'
	      ;;
	    esac
	  fi
	else
	  # FIXME: insert proper C++ library support
	  ld_shlibs_CXX=no
	fi
	;;
    esac
    ;;
  interix3*)
    hardcode_direct_CXX=no
    hardcode_shlibpath_var_CXX=no
    hardcode_libdir_flag_spec_CXX='${wl}-rpath,$libdir'
    export_dynamic_flag_spec_CXX='${wl}-E'
    # Hack: On Interix 3.x, we cannot compile PIC because of a broken gcc.
    # Instead, shared libraries are loaded at an image base (0x10000000 by
    # default) and relocated if they conflict, which is a slow very memory
    # consuming and fragmenting process.  To avoid this, we pick a random,
    # 256 KiB-aligned image base between 0x50000000 and 0x6FFC0000 at link
    # time.  Moving up from 0x10000000 also allows more sbrk(2) space.
    archive_cmds_CXX='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags ${wl}-h,$soname ${wl}--image-base,`expr ${RANDOM-$$} % 4096 / 2 \* 262144 + 1342177280` -o $lib'
    archive_expsym_cmds_CXX='sed "s,^,_," $export_symbols >$output_objdir/$soname.expsym~$CC -shared $pic_flag $libobjs $deplibs $compiler_flags ${wl}-h,$soname ${wl}--retain-symbols-file,$output_objdir/$soname.expsym ${wl}--image-base,`expr ${RANDOM-$$} % 4096 / 2 \* 262144 + 1342177280` -o $lib'
    ;;
  irix5* | irix6*)
    case $cc_basename in
      CC*)
	# SGI C++
	archive_cmds_CXX='$CC -shared -all -multigot $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags -soname $soname `test -n "$verstring" && echo -set_version $verstring` -update_registry ${output_objdir}/so_locations -o $lib'

	# Archives containing C++ object files must be created using
	# "CC -ar", where "CC" is the IRIX C++ compiler.  This is
	# necessary to make sure instantiated templates are included
	# in the archive.
	old_archive_cmds_CXX='$CC -ar -WR,-u -o $oldlib $oldobjs'
	;;
      *)
	if test "$GXX" = yes; then
	  if test "$with_gnu_ld" = no; then
	    archive_cmds_CXX='$CC -shared -nostdlib $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && echo ${wl}-set_version ${wl}$verstring` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib'
	  else
	    archive_cmds_CXX='$CC -shared -nostdlib $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && echo ${wl}-set_version ${wl}$verstring` -o $lib'
	  fi
	fi
	link_all_deplibs_CXX=yes
	;;
    esac
    hardcode_libdir_flag_spec_CXX='${wl}-rpath ${wl}$libdir'
    hardcode_libdir_separator_CXX=:
    ;;
  linux*)
    case $cc_basename in
      KCC*)
	# Kuck and Associates, Inc. (KAI) C++ Compiler

	# KCC will only create a shared library if the output file
	# ends with ".so" (or ".sl" for HP-UX), so rename the library
	# to its proper name (with version) after linking.
	archive_cmds_CXX='tempext=`echo $shared_ext | $SED -e '\''s/\([^()0-9A-Za-z{}]\)/\\\\\1/g'\''`; templib=`echo $lib | $SED -e "s/\${tempext}\..*/.so/"`; $CC $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags --soname $soname -o \$templib; mv \$templib $lib'
	archive_expsym_cmds_CXX='tempext=`echo $shared_ext | $SED -e '\''s/\([^()0-9A-Za-z{}]\)/\\\\\1/g'\''`; templib=`echo $lib | $SED -e "s/\${tempext}\..*/.so/"`; $CC $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags --soname $soname -o \$templib ${wl}-retain-symbols-file,$export_symbols; mv \$templib $lib'
	# Commands to make compiler produce verbose output that lists
	# what "hidden" libraries, object files and flags are used when
	# linking a shared library.
	#
	# There doesn't appear to be a way to prevent this compiler from
	# explicitly linking system object files so we need to strip them
	# from the output so that they don't get included in the library
	# dependencies.
	output_verbose_link_cmd='templist=`$CC $CFLAGS -v conftest.$objext -o libconftest$shared_ext 2>&1 | grep "ld"`; rm -f libconftest$shared_ext; list=""; for z in $templist; do case $z in conftest.$objext) list="$list $z";; *.$objext);; *) list="$list $z";;esac; done; echo $list'

	hardcode_libdir_flag_spec_CXX='${wl}--rpath,$libdir'
	export_dynamic_flag_spec_CXX='${wl}--export-dynamic'

	# Archives containing C++ object files must be created using
	# "CC -Bstatic", where "CC" is the KAI C++ compiler.
	old_archive_cmds_CXX='$CC -Bstatic -o $oldlib $oldobjs'
	;;
      icpc*)
	# Intel C++
	with_gnu_ld=yes
	# version 8.0 and above of icpc choke on multiply defined symbols
	# if we add $predep_objects and $postdep_objects, however 7.1 and
	# earlier do not add the objects themselves.
	case `$CC -V 2>&1` in
	*"Version 7."*)
  	  archive_cmds_CXX='$CC -shared $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags ${wl}-soname $wl$soname -o $lib'
  	  archive_expsym_cmds_CXX='$CC -shared $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags ${wl}-soname $wl$soname ${wl}-retain-symbols-file $wl$export_symbols -o $lib'
	  ;;
	*)  # Version 8.0 or newer
	  tmp_idyn=
	  case $host_cpu in
	    ia64*) tmp_idyn=' -i_dynamic';;
	  esac
  	  archive_cmds_CXX='$CC -shared'"$tmp_idyn"' $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib'
	  archive_expsym_cmds_CXX='$CC -shared'"$tmp_idyn"' $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-retain-symbols-file $wl$export_symbols -o $lib'
	  ;;
	esac
	archive_cmds_need_lc_CXX=no
	hardcode_libdir_flag_spec_CXX='${wl}-rpath,$libdir'
	export_dynamic_flag_spec_CXX='${wl}--export-dynamic'
	whole_archive_flag_spec_CXX='${wl}--whole-archive$convenience ${wl}--no-whole-archive'
	;;
      pgCC*)
        # Portland Group C++ compiler
	archive_cmds_CXX='$CC -shared $pic_flag $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags ${wl}-soname ${wl}$soname -o $lib'
  	archive_expsym_cmds_CXX='$CC -shared $pic_flag $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags ${wl}-soname ${wl}$soname ${wl}-retain-symbols-file ${wl}$export_symbols -o $lib'

	hardcode_libdir_flag_spec_CXX='${wl}--rpath ${wl}$libdir'
	export_dynamic_flag_spec_CXX='${wl}--export-dynamic'
	whole_archive_flag_spec_CXX='${wl}--whole-archive`for conv in $convenience\"\"; do test  -n \"$conv\" && new_convenience=\"$new_convenience,$conv\"; done; $echo \"$new_convenience\"` ${wl}--no-whole-archive'
        ;;
      cxx*)
	# Compaq C++
	archive_cmds_CXX='$CC -shared $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags ${wl}-soname $wl$soname -o $lib'
	archive_expsym_cmds_CXX='$CC -shared $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags ${wl}-soname $wl$soname  -o $lib ${wl}-retain-symbols-file $wl$export_symbols'

	runpath_var=LD_RUN_PATH
	hardcode_libdir_flag_spec_CXX='-rpath $libdir'
	hardcode_libdir_separator_CXX=:

	# Commands to make compiler produce verbose output that lists
	# what "hidden" libraries, object files and flags are used when
	# linking a shared library.
	#
	# There doesn't appear to be a way to prevent this compiler from
	# explicitly linking system object files so we need to strip them
	# from the output so that they don't get included in the library
	# dependencies.
	output_verbose_link_cmd='templist=`$CC -shared $CFLAGS -v conftest.$objext 2>&1 | grep "ld"`; templist=`echo $templist | $SED "s/\(^.*ld.*\)\( .*ld .*$\)/\1/"`; list=""; for z in $templist; do case $z in conftest.$objext) list="$list $z";; *.$objext);; *) list="$list $z";;esac; done; echo $list'
	;;
    esac
    ;;
  lynxos*)
    # FIXME: insert proper C++ library support
    ld_shlibs_CXX=no
    ;;
  m88k*)
    # FIXME: insert proper C++ library support
    ld_shlibs_CXX=no
    ;;
  mvs*)
    case $cc_basename in
      cxx*)
	# FIXME: insert proper C++ library support
	ld_shlibs_CXX=no
	;;
      *)
	# FIXME: insert proper C++ library support
	ld_shlibs_CXX=no
	;;
    esac
    ;;
  netbsd*)
    if echo __ELF__ | $CC -E - | grep __ELF__ >/dev/null; then
      archive_cmds_CXX='$LD -Bshareable  -o $lib $predep_objects $libobjs $deplibs $postdep_objects $linker_flags'
      wlarc=
      hardcode_libdir_flag_spec_CXX='-R$libdir'
      hardcode_direct_CXX=yes
      hardcode_shlibpath_var_CXX=no
    fi
    # Workaround some broken pre-1.5 toolchains
    output_verbose_link_cmd='$CC -shared $CFLAGS -v conftest.$objext 2>&1 | grep conftest.$objext | $SED -e "s:-lgcc -lc -lgcc::"'
    ;;
  openbsd2*)
    # C++ shared libraries are fairly broken
    ld_shlibs_CXX=no
    ;;
  openbsd*)
    hardcode_direct_CXX=yes
    hardcode_shlibpath_var_CXX=no
    archive_cmds_CXX='$CC -shared $pic_flag $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags -o $lib'
    hardcode_libdir_flag_spec_CXX='${wl}-rpath,$libdir'
    if test -z "`echo __ELF__ | $CC -E - | grep __ELF__`" || test "$host_os-$host_cpu" = "openbsd2.8-powerpc"; then
      archive_expsym_cmds_CXX='$CC -shared $pic_flag $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags ${wl}-retain-symbols-file,$export_symbols -o $lib'
      export_dynamic_flag_spec_CXX='${wl}-E'
      whole_archive_flag_spec_CXX="$wlarc"'--whole-archive$convenience '"$wlarc"'--no-whole-archive'
    fi
    output_verbose_link_cmd='echo'
    ;;
  osf3*)
    case $cc_basename in
      KCC*)
	# Kuck and Associates, Inc. (KAI) C++ Compiler

	# KCC will only create a shared library if the output file
	# ends with ".so" (or ".sl" for HP-UX), so rename the library
	# to its proper name (with version) after linking.
	archive_cmds_CXX='tempext=`echo $shared_ext | $SED -e '\''s/\([^()0-9A-Za-z{}]\)/\\\\\1/g'\''`; templib=`echo $lib | $SED -e "s/\${tempext}\..*/.so/"`; $CC $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags --soname $soname -o \$templib; mv \$templib $lib'

	hardcode_libdir_flag_spec_CXX='${wl}-rpath,$libdir'
	hardcode_libdir_separator_CXX=:

	# Archives containing C++ object files must be created using
	# "CC -Bstatic", where "CC" is the KAI C++ compiler.
	old_archive_cmds_CXX='$CC -Bstatic -o $oldlib $oldobjs'

	;;
      RCC*)
	# Rational C++ 2.4.1
	# FIXME: insert proper C++ library support
	ld_shlibs_CXX=no
	;;
      cxx*)
	allow_undefined_flag_CXX=' ${wl}-expect_unresolved ${wl}\*'
	archive_cmds_CXX='$CC -shared${allow_undefined_flag} $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags ${wl}-soname $soname `test -n "$verstring" && echo ${wl}-set_version $verstring` -update_registry ${output_objdir}/so_locations -o $lib'

	hardcode_libdir_flag_spec_CXX='${wl}-rpath ${wl}$libdir'
	hardcode_libdir_separator_CXX=:

	# Commands to make compiler produce verbose output that lists
	# what "hidden" libraries, object files and flags are used when
	# linking a shared library.
	#
	# There doesn't appear to be a way to prevent this compiler from
	# explicitly linking system object files so we need to strip them
	# from the output so that they don't get included in the library
	# dependencies.
	output_verbose_link_cmd='templist=`$CC -shared $CFLAGS -v conftest.$objext 2>&1 | grep "ld" | grep -v "ld:"`; templist=`echo $templist | $SED "s/\(^.*ld.*\)\( .*ld.*$\)/\1/"`; list=""; for z in $templist; do case $z in conftest.$objext) list="$list $z";; *.$objext);; *) list="$list $z";;esac; done; echo $list'
	;;
      *)
	if test "$GXX" = yes && test "$with_gnu_ld" = no; then
	  allow_undefined_flag_CXX=' ${wl}-expect_unresolved ${wl}\*'
	  archive_cmds_CXX='$CC -shared -nostdlib ${allow_undefined_flag} $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && echo ${wl}-set_version ${wl}$verstring` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib'

	  hardcode_libdir_flag_spec_CXX='${wl}-rpath ${wl}$libdir'
	  hardcode_libdir_separator_CXX=:

	  # Commands to make compiler produce verbose output that lists
	  # what "hidden" libraries, object files and flags are used when
	  # linking a shared library.
	  output_verbose_link_cmd='$CC -shared $CFLAGS -v conftest.$objext 2>&1 | grep "\-L"'

	else
	  # FIXME: insert proper C++ library support
	  ld_shlibs_CXX=no
	fi
	;;
    esac
    ;;
  osf4* | osf5*)
    case $cc_basename in
      KCC*)
	# Kuck and Associates, Inc. (KAI) C++ Compiler

	# KCC will only create a shared library if the output file
	# ends with ".so" (or ".sl" for HP-UX), so rename the library
	# to its proper name (with version) after linking.
	archive_cmds_CXX='tempext=`echo $shared_ext | $SED -e '\''s/\([^()0-9A-Za-z{}]\)/\\\\\1/g'\''`; templib=`echo $lib | $SED -e "s/\${tempext}\..*/.so/"`; $CC $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags --soname $soname -o \$templib; mv \$templib $lib'

	hardcode_libdir_flag_spec_CXX='${wl}-rpath,$libdir'
	hardcode_libdir_separator_CXX=:

	# Archives containing C++ object files must be created using
	# the KAI C++ compiler.
	old_archive_cmds_CXX='$CC -o $oldlib $oldobjs'
	;;
      RCC*)
	# Rational C++ 2.4.1
	# FIXME: insert proper C++ library support
	ld_shlibs_CXX=no
	;;
      cxx*)
	allow_undefined_flag_CXX=' -expect_unresolved \*'
	archive_cmds_CXX='$CC -shared${allow_undefined_flag} $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags -msym -soname $soname `test -n "$verstring" && echo -set_version $verstring` -update_registry ${output_objdir}/so_locations -o $lib'
	archive_expsym_cmds_CXX='for i in `cat $export_symbols`; do printf "%s %s\\n" -exported_symbol "\$i" >> $lib.exp; done~
	  echo "-hidden">> $lib.exp~
	  $CC -shared$allow_undefined_flag $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags -msym -soname $soname -Wl,-input -Wl,$lib.exp  `test -n "$verstring" && echo -set_version	$verstring` -update_registry ${output_objdir}/so_locations -o $lib~
	  $rm $lib.exp'

	hardcode_libdir_flag_spec_CXX='-rpath $libdir'
	hardcode_libdir_separator_CXX=:

	# Commands to make compiler produce verbose output that lists
	# what "hidden" libraries, object files and flags are used when
	# linking a shared library.
	#
	# There doesn't appear to be a way to prevent this compiler from
	# explicitly linking system object files so we need to strip them
	# from the output so that they don't get included in the library
	# dependencies.
	output_verbose_link_cmd='templist=`$CC -shared $CFLAGS -v conftest.$objext 2>&1 | grep "ld" | grep -v "ld:"`; templist=`echo $templist | $SED "s/\(^.*ld.*\)\( .*ld.*$\)/\1/"`; list=""; for z in $templist; do case $z in conftest.$objext) list="$list $z";; *.$objext);; *) list="$list $z";;esac; done; echo $list'
	;;
      *)
	if test "$GXX" = yes && test "$with_gnu_ld" = no; then
	  allow_undefined_flag_CXX=' ${wl}-expect_unresolved ${wl}\*'
	 archive_cmds_CXX='$CC -shared -nostdlib ${allow_undefined_flag} $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags ${wl}-msym ${wl}-soname ${wl}$soname `test -n "$verstring" && echo ${wl}-set_version ${wl}$verstring` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib'

	  hardcode_libdir_flag_spec_CXX='${wl}-rpath ${wl}$libdir'
	  hardcode_libdir_separator_CXX=:

	  # Commands to make compiler produce verbose output that lists
	  # what "hidden" libraries, object files and flags are used when
	  # linking a shared library.
	  output_verbose_link_cmd='$CC -shared $CFLAGS -v conftest.$objext 2>&1 | grep "\-L"'

	else
	  # FIXME: insert proper C++ library support
	  ld_shlibs_CXX=no
	fi
	;;
    esac
    ;;
  psos*)
    # FIXME: insert proper C++ library support
    ld_shlibs_CXX=no
    ;;
  sunos4*)
    case $cc_basename in
      CC*)
	# Sun C++ 4.x
	# FIXME: insert proper C++ library support
	ld_shlibs_CXX=no
	;;
      lcc*)
	# Lucid
	# FIXME: insert proper C++ library support
	ld_shlibs_CXX=no
	;;
      *)
	# FIXME: insert proper C++ library support
	ld_shlibs_CXX=no
	;;
    esac
    ;;
  solaris*)
    case $cc_basename in
      CC*)
	# Sun C++ 4.2, 5.x and Centerline C++
        archive_cmds_need_lc_CXX=yes
	no_undefined_flag_CXX=' -zdefs'
	archive_cmds_CXX='$CC -G${allow_undefined_flag}  -h$soname -o $lib $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags'
	archive_expsym_cmds_CXX='$echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~$echo "local: *; };" >> $lib.exp~
	$CC -G${allow_undefined_flag}  ${wl}-M ${wl}$lib.exp -h$soname -o $lib $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags~$rm $lib.exp'

	hardcode_libdir_flag_spec_CXX='-R$libdir'
	hardcode_shlibpath_var_CXX=no
	case $host_os in
	  solaris2.[0-5] | solaris2.[0-5].*) ;;
	  *)
	    # The C++ compiler is used as linker so we must use $wl
	    # flag to pass the commands to the underlying system
	    # linker. We must also pass each convience library through
	    # to the system linker between allextract/defaultextract.
	    # The C++ compiler will combine linker options so we
	    # cannot just pass the convience library names through
	    # without $wl.
	    # Supported since Solaris 2.6 (maybe 2.5.1?)
	    whole_archive_flag_spec_CXX='${wl}-z ${wl}allextract`for conv in $convenience\"\"; do test -n \"$conv\" && new_convenience=\"$new_convenience,$conv\"; done; $echo \"$new_convenience\"` ${wl}-z ${wl}defaultextract'
	    ;;
	esac
	link_all_deplibs_CXX=yes

	output_verbose_link_cmd='echo'

	# Archives containing C++ object files must be created using
	# "CC -xar", where "CC" is the Sun C++ compiler.  This is
	# necessary to make sure instantiated templates are included
	# in the archive.
	old_archive_cmds_CXX='$CC -xar -o $oldlib $oldobjs'
	;;
      gcx*)
	# Green Hills C++ Compiler
	archive_cmds_CXX='$CC -shared $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags ${wl}-h $wl$soname -o $lib'

	# The C++ compiler must be used to create the archive.
	old_archive_cmds_CXX='$CC $LDFLAGS -archive -o $oldlib $oldobjs'
	;;
      *)
	# GNU C++ compiler with Solaris linker
	if test "$GXX" = yes && test "$with_gnu_ld" = no; then
	  no_undefined_flag_CXX=' ${wl}-z ${wl}defs'
	  if $CC --version | grep -v '^2\.7' > /dev/null; then
	    archive_cmds_CXX='$CC -shared -nostdlib $LDFLAGS $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags ${wl}-h $wl$soname -o $lib'
	    archive_expsym_cmds_CXX='$echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~$echo "local: *; };" >> $lib.exp~
		$CC -shared -nostdlib ${wl}-M $wl$lib.exp -o $lib $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags~$rm $lib.exp'

	    # Commands to make compiler produce verbose output that lists
	    # what "hidden" libraries, object files and flags are used when
	    # linking a shared library.
	    output_verbose_link_cmd="$CC -shared $CFLAGS -v conftest.$objext 2>&1 | grep \"\-L\""
	  else
	    # g++ 2.7 appears to require `-G' NOT `-shared' on this
	    # platform.
	    archive_cmds_CXX='$CC -G -nostdlib $LDFLAGS $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags ${wl}-h $wl$soname -o $lib'
	    archive_expsym_cmds_CXX='$echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~$echo "local: *; };" >> $lib.exp~
		$CC -G -nostdlib ${wl}-M $wl$lib.exp -o $lib $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags~$rm $lib.exp'

	    # Commands to make compiler produce verbose output that lists
	    # what "hidden" libraries, object files and flags are used when
	    # linking a shared library.
	    output_verbose_link_cmd="$CC -G $CFLAGS -v conftest.$objext 2>&1 | grep \"\-L\""
	  fi

	  hardcode_libdir_flag_spec_CXX='${wl}-R $wl$libdir'
	fi
	;;
    esac
    ;;
  sysv4*uw2* | sysv5OpenUNIX* | sysv5UnixWare7.[01].[10]* | unixware7* | sco3.2v5.0.[024]*)
    no_undefined_flag_CXX='${wl}-z,text'
    archive_cmds_need_lc_CXX=no
    hardcode_shlibpath_var_CXX=no
    runpath_var='LD_RUN_PATH'

    case $cc_basename in
      CC*)
	archive_cmds_CXX='$CC -G ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags'
	archive_expsym_cmds_CXX='$CC -G ${wl}-Bexport:$export_symbols ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags'
	;;
      *)
	archive_cmds_CXX='$CC -shared ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags'
	archive_expsym_cmds_CXX='$CC -shared ${wl}-Bexport:$export_symbols ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags'
	;;
    esac
    ;;
  sysv5* | sco3.2v5* | sco5v6*)
    # Note: We can NOT use -z defs as we might desire, because we do not
    # link with -lc, and that would cause any symbols used from libc to
    # always be unresolved, which means just about no library would
    # ever link correctly.  If we're not using GNU ld we use -z text
    # though, which does catch some bad symbols but isn't as heavy-handed
    # as -z defs.
    # For security reasons, it is highly recommended that you always
    # use absolute paths for naming shared libraries, and exclude the
    # DT_RUNPATH tag from executables and libraries.  But doing so
    # requires that you compile everything twice, which is a pain.
    # So that behaviour is only enabled if SCOABSPATH is set to a
    # non-empty value in the environment.  Most likely only useful for
    # creating official distributions of packages.
    # This is a hack until libtool officially supports absolute path
    # names for shared libraries.
    no_undefined_flag_CXX='${wl}-z,text'
    allow_undefined_flag_CXX='${wl}-z,nodefs'
    archive_cmds_need_lc_CXX=no
    hardcode_shlibpath_var_CXX=no
    hardcode_libdir_flag_spec_CXX='`test -z "$SCOABSPATH" && echo ${wl}-R,$libdir`'
    hardcode_libdir_separator_CXX=':'
    link_all_deplibs_CXX=yes
    export_dynamic_flag_spec_CXX='${wl}-Bexport'
    runpath_var='LD_RUN_PATH'

    case $cc_basename in
      CC*)
	archive_cmds_CXX='$CC -G ${wl}-h,\${SCOABSPATH:+${install_libdir}/}$soname -o $lib $libobjs $deplibs $compiler_flags'
	archive_expsym_cmds_CXX='$CC -G ${wl}-Bexport:$export_symbols ${wl}-h,\${SCOABSPATH:+${install_libdir}/}$soname -o $lib $libobjs $deplibs $compiler_flags'
	;;
      *)
	archive_cmds_CXX='$CC -shared ${wl}-h,\${SCOABSPATH:+${install_libdir}/}$soname -o $lib $libobjs $deplibs $compiler_flags'
	archive_expsym_cmds_CXX='$CC -shared ${wl}-Bexport:$export_symbols ${wl}-h,\${SCOABSPATH:+${install_libdir}/}$soname -o $lib $libobjs $deplibs $compiler_flags'
	;;
    esac
    ;;
  tandem*)
    case $cc_basename in
      NCC*)
	# NonStop-UX NCC 3.20
	# FIXME: insert proper C++ library support
	ld_shlibs_CXX=no
	;;
      *)
	# FIXME: insert proper C++ library support
	ld_shlibs_CXX=no
	;;
    esac
    ;;
  vxworks*)
    # FIXME: insert proper C++ library support
    ld_shlibs_CXX=no
    ;;
  *)
    # FIXME: insert proper C++ library support
    ld_shlibs_CXX=no
    ;;
esac
echo "$as_me:$LINENO: result: $ld_shlibs_CXX" >&5
echo "${ECHO_T}$ld_shlibs_CXX" >&6
test "$ld_shlibs_CXX" = no && can_build_shared=no

GCC_CXX="$GXX"
LD_CXX="$LD"

## CAVEAT EMPTOR:
## There is no encapsulation within the following macros, do not change
## the running order or otherwise move them around unless you know exactly
## what you are doing...

cat > conftest.$ac_ext <&5
  (eval $ac_compile) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; then
  # Parse the compiler output and extract the necessary
  # objects, libraries and library flags.

  # Sentinel used to keep track of whether or not we are before
  # the conftest object file.
  pre_test_object_deps_done=no

  # The `*' in the case matches for architectures that use `case' in
  # $output_verbose_cmd can trigger glob expansion during the loop
  # eval without this substitution.
  output_verbose_link_cmd=`$echo "X$output_verbose_link_cmd" | $Xsed -e "$no_glob_subst"`

  for p in `eval $output_verbose_link_cmd`; do
    case $p in

    -L* | -R* | -l*)
       # Some compilers place space between "-{L,R}" and the path.
       # Remove the space.
       if test $p = "-L" \
	  || test $p = "-R"; then
	 prev=$p
	 continue
       else
	 prev=
       fi

       if test "$pre_test_object_deps_done" = no; then
	 case $p in
	 -L* | -R*)
	   # Internal compiler library paths should come after those
	   # provided the user.  The postdeps already come after the
	   # user supplied libs so there is no need to process them.
	   if test -z "$compiler_lib_search_path_CXX"; then
	     compiler_lib_search_path_CXX="${prev}${p}"
	   else
	     compiler_lib_search_path_CXX="${compiler_lib_search_path_CXX} ${prev}${p}"
	   fi
	   ;;
	 # The "-l" case would never come before the object being
	 # linked, so don't bother handling this case.
	 esac
       else
	 if test -z "$postdeps_CXX"; then
	   postdeps_CXX="${prev}${p}"
	 else
	   postdeps_CXX="${postdeps_CXX} ${prev}${p}"
	 fi
       fi
       ;;

    *.$objext)
       # This assumes that the test object file only shows up
       # once in the compiler output.
       if test "$p" = "conftest.$objext"; then
	 pre_test_object_deps_done=yes
	 continue
       fi

       if test "$pre_test_object_deps_done" = no; then
	 if test -z "$predep_objects_CXX"; then
	   predep_objects_CXX="$p"
	 else
	   predep_objects_CXX="$predep_objects_CXX $p"
	 fi
       else
	 if test -z "$postdep_objects_CXX"; then
	   postdep_objects_CXX="$p"
	 else
	   postdep_objects_CXX="$postdep_objects_CXX $p"
	 fi
       fi
       ;;

    *) ;; # Ignore the rest.

    esac
  done

  # Clean up.
  rm -f a.out a.exe
else
  echo "libtool.m4: error: problem compiling CXX test program"
fi

$rm -f confest.$objext

# PORTME: override above test on systems where it is broken
case $host_os in
interix3*)
  # Interix 3.5 installs completely hosed .la files for C++, so rather than
  # hack all around it, let's just trust "g++" to DTRT.
  predep_objects_CXX=
  postdep_objects_CXX=
  postdeps_CXX=
  ;;

solaris*)
  case $cc_basename in
  CC*)
    # Adding this requires a known-good setup of shared libraries for
    # Sun compiler versions before 5.6, else PIC objects from an old
    # archive will be linked into the output, leading to subtle bugs.
    postdeps_CXX='-lCstd -lCrun'
    ;;
  esac
  ;;
esac


case " $postdeps_CXX " in
*" -lc "*) archive_cmds_need_lc_CXX=no ;;
esac

lt_prog_compiler_wl_CXX=
lt_prog_compiler_pic_CXX=
lt_prog_compiler_static_CXX=

echo "$as_me:$LINENO: checking for $compiler option to produce PIC" >&5
echo $ECHO_N "checking for $compiler option to produce PIC... $ECHO_C" >&6

  # C++ specific cases for pic, static, wl, etc.
  if test "$GXX" = yes; then
    lt_prog_compiler_wl_CXX='-Wl,'
    lt_prog_compiler_static_CXX='-static'

    case $host_os in
    aix*)
      # All AIX code is PIC.
      if test "$host_cpu" = ia64; then
	# AIX 5 now supports IA64 processor
	lt_prog_compiler_static_CXX='-Bstatic'
      fi
      ;;
    amigaos*)
      # FIXME: we need at least 68020 code to build shared libraries, but
      # adding the `-m68020' flag to GCC prevents building anything better,
      # like `-m68040'.
      lt_prog_compiler_pic_CXX='-m68020 -resident32 -malways-restore-a4'
      ;;
    beos* | cygwin* | irix5* | irix6* | nonstopux* | osf3* | osf4* | osf5*)
      # PIC is the default for these OSes.
      ;;
    mingw* | os2* | pw32*)
      # This hack is so that the source file can tell whether it is being
      # built for inclusion in a dll (and should export symbols for example).
      lt_prog_compiler_pic_CXX='-DDLL_EXPORT'
      ;;
    darwin* | rhapsody*)
      # PIC is the default on this platform
      # Common symbols not allowed in MH_DYLIB files
      lt_prog_compiler_pic_CXX='-fno-common'
      ;;
    *djgpp*)
      # DJGPP does not support shared libraries at all
      lt_prog_compiler_pic_CXX=
      ;;
    interix3*)
      # Interix 3.x gcc -fpic/-fPIC options generate broken code.
      # Instead, we relocate shared libraries at runtime.
      ;;
    sysv4*MP*)
      if test -d /usr/nec; then
	lt_prog_compiler_pic_CXX=-Kconform_pic
      fi
      ;;
    hpux*)
      # PIC is the default for IA64 HP-UX and 64-bit HP-UX, but
      # not for PA HP-UX.
      case $host_cpu in
      hppa*64*|ia64*)
	;;
      *)
	lt_prog_compiler_pic_CXX='-fPIC'
	;;
      esac
      ;;
    *)
      lt_prog_compiler_pic_CXX='-fPIC'
      ;;
    esac
  else
    case $host_os in
      aix4* | aix5*)
	# All AIX code is PIC.
	if test "$host_cpu" = ia64; then
	  # AIX 5 now supports IA64 processor
	  lt_prog_compiler_static_CXX='-Bstatic'
	else
	  lt_prog_compiler_static_CXX='-bnso -bI:/lib/syscalls.exp'
	fi
	;;
      chorus*)
	case $cc_basename in
	cxch68*)
	  # Green Hills C++ Compiler
	  # _LT_AC_TAGVAR(lt_prog_compiler_static, CXX)="--no_auto_instantiation -u __main -u __premain -u _abort -r $COOL_DIR/lib/libOrb.a $MVME_DIR/lib/CC/libC.a $MVME_DIR/lib/classix/libcx.s.a"
	  ;;
	esac
	;;
       darwin*)
         # PIC is the default on this platform
         # Common symbols not allowed in MH_DYLIB files
         case $cc_basename in
           xlc*)
           lt_prog_compiler_pic_CXX='-qnocommon'
           lt_prog_compiler_wl_CXX='-Wl,'
           ;;
         esac
       ;;
      dgux*)
	case $cc_basename in
	  ec++*)
	    lt_prog_compiler_pic_CXX='-KPIC'
	    ;;
	  ghcx*)
	    # Green Hills C++ Compiler
	    lt_prog_compiler_pic_CXX='-pic'
	    ;;
	  *)
	    ;;
	esac
	;;
      freebsd* | kfreebsd*-gnu | dragonfly*)
	# FreeBSD uses GNU C++
	;;
      hpux9* | hpux10* | hpux11*)
	case $cc_basename in
	  CC*)
	    lt_prog_compiler_wl_CXX='-Wl,'
	    lt_prog_compiler_static_CXX='${wl}-a ${wl}archive'
	    if test "$host_cpu" != ia64; then
	      lt_prog_compiler_pic_CXX='+Z'
	    fi
	    ;;
	  aCC*)
	    lt_prog_compiler_wl_CXX='-Wl,'
	    lt_prog_compiler_static_CXX='${wl}-a ${wl}archive'
	    case $host_cpu in
	    hppa*64*|ia64*)
	      # +Z the default
	      ;;
	    *)
	      lt_prog_compiler_pic_CXX='+Z'
	      ;;
	    esac
	    ;;
	  *)
	    ;;
	esac
	;;
      interix*)
	# This is c89, which is MS Visual C++ (no shared libs)
	# Anyone wants to do a port?
	;;
      irix5* | irix6* | nonstopux*)
	case $cc_basename in
	  CC*)
	    lt_prog_compiler_wl_CXX='-Wl,'
	    lt_prog_compiler_static_CXX='-non_shared'
	    # CC pic flag -KPIC is the default.
	    ;;
	  *)
	    ;;
	esac
	;;
      linux*)
	case $cc_basename in
	  KCC*)
	    # KAI C++ Compiler
	    lt_prog_compiler_wl_CXX='--backend -Wl,'
	    lt_prog_compiler_pic_CXX='-fPIC'
	    ;;
	  icpc* | ecpc*)
	    # Intel C++
	    lt_prog_compiler_wl_CXX='-Wl,'
	    lt_prog_compiler_pic_CXX='-KPIC'
	    lt_prog_compiler_static_CXX='-static'
	    ;;
	  pgCC*)
	    # Portland Group C++ compiler.
	    lt_prog_compiler_wl_CXX='-Wl,'
	    lt_prog_compiler_pic_CXX='-fpic'
	    lt_prog_compiler_static_CXX='-Bstatic'
	    ;;
	  cxx*)
	    # Compaq C++
	    # Make sure the PIC flag is empty.  It appears that all Alpha
	    # Linux and Compaq Tru64 Unix objects are PIC.
	    lt_prog_compiler_pic_CXX=
	    lt_prog_compiler_static_CXX='-non_shared'
	    ;;
	  *)
	    ;;
	esac
	;;
      lynxos*)
	;;
      m88k*)
	;;
      mvs*)
	case $cc_basename in
	  cxx*)
	    lt_prog_compiler_pic_CXX='-W c,exportall'
	    ;;
	  *)
	    ;;
	esac
	;;
      netbsd*)
	;;
      osf3* | osf4* | osf5*)
	case $cc_basename in
	  KCC*)
	    lt_prog_compiler_wl_CXX='--backend -Wl,'
	    ;;
	  RCC*)
	    # Rational C++ 2.4.1
	    lt_prog_compiler_pic_CXX='-pic'
	    ;;
	  cxx*)
	    # Digital/Compaq C++
	    lt_prog_compiler_wl_CXX='-Wl,'
	    # Make sure the PIC flag is empty.  It appears that all Alpha
	    # Linux and Compaq Tru64 Unix objects are PIC.
	    lt_prog_compiler_pic_CXX=
	    lt_prog_compiler_static_CXX='-non_shared'
	    ;;
	  *)
	    ;;
	esac
	;;
      psos*)
	;;
      solaris*)
	case $cc_basename in
	  CC*)
	    # Sun C++ 4.2, 5.x and Centerline C++
	    lt_prog_compiler_pic_CXX='-KPIC'
	    lt_prog_compiler_static_CXX='-Bstatic'
	    lt_prog_compiler_wl_CXX='-Qoption ld '
	    ;;
	  gcx*)
	    # Green Hills C++ Compiler
	    lt_prog_compiler_pic_CXX='-PIC'
	    ;;
	  *)
	    ;;
	esac
	;;
      sunos4*)
	case $cc_basename in
	  CC*)
	    # Sun C++ 4.x
	    lt_prog_compiler_pic_CXX='-pic'
	    lt_prog_compiler_static_CXX='-Bstatic'
	    ;;
	  lcc*)
	    # Lucid
	    lt_prog_compiler_pic_CXX='-pic'
	    ;;
	  *)
	    ;;
	esac
	;;
      tandem*)
	case $cc_basename in
	  NCC*)
	    # NonStop-UX NCC 3.20
	    lt_prog_compiler_pic_CXX='-KPIC'
	    ;;
	  *)
	    ;;
	esac
	;;
      sysv5* | unixware* | sco3.2v5* | sco5v6* | OpenUNIX*)
	case $cc_basename in
	  CC*)
	    lt_prog_compiler_wl_CXX='-Wl,'
	    lt_prog_compiler_pic_CXX='-KPIC'
	    lt_prog_compiler_static_CXX='-Bstatic'
	    ;;
	esac
	;;
      vxworks*)
	;;
      *)
	lt_prog_compiler_can_build_shared_CXX=no
	;;
    esac
  fi

echo "$as_me:$LINENO: result: $lt_prog_compiler_pic_CXX" >&5
echo "${ECHO_T}$lt_prog_compiler_pic_CXX" >&6

#
# Check to make sure the PIC flag actually works.
#
if test -n "$lt_prog_compiler_pic_CXX"; then

echo "$as_me:$LINENO: checking if $compiler PIC flag $lt_prog_compiler_pic_CXX works" >&5
echo $ECHO_N "checking if $compiler PIC flag $lt_prog_compiler_pic_CXX works... $ECHO_C" >&6
if test "${lt_prog_compiler_pic_works_CXX+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  lt_prog_compiler_pic_works_CXX=no
  ac_outfile=conftest.$ac_objext
   printf "$lt_simple_compile_test_code" > conftest.$ac_ext
   lt_compiler_flag="$lt_prog_compiler_pic_CXX -DPIC"
   # Insert the option either (1) after the last *FLAGS variable, or
   # (2) before a word containing "conftest.", or (3) at the end.
   # Note that $ac_compile itself does not contain backslashes and begins
   # with a dollar sign (not a hyphen), so the echo should work correctly.
   # The option is referenced via a variable to avoid confusing sed.
   lt_compile=`echo "$ac_compile" | $SED \
   -e 's:.*FLAGS}\{0,1\} :&$lt_compiler_flag :; t' \
   -e 's: [^ ]*conftest\.: $lt_compiler_flag&:; t' \
   -e 's:$: $lt_compiler_flag:'`
   (eval echo "\"\$as_me:21478: $lt_compile\"" >&5)
   (eval "$lt_compile" 2>conftest.err)
   ac_status=$?
   cat conftest.err >&5
   echo "$as_me:21482: \$? = $ac_status" >&5
   if (exit $ac_status) && test -s "$ac_outfile"; then
     # The compiler can only warn and ignore the option if not recognized
     # So say no if there are warnings other than the usual output.
     $echo "X$_lt_compiler_boilerplate" | $Xsed -e '/^$/d' >conftest.exp
     $SED '/^$/d; /^ *+/d' conftest.err >conftest.er2
     if test ! -s conftest.er2 || diff conftest.exp conftest.er2 >/dev/null; then
       lt_prog_compiler_pic_works_CXX=yes
     fi
   fi
   $rm conftest*

fi
echo "$as_me:$LINENO: result: $lt_prog_compiler_pic_works_CXX" >&5
echo "${ECHO_T}$lt_prog_compiler_pic_works_CXX" >&6

if test x"$lt_prog_compiler_pic_works_CXX" = xyes; then
    case $lt_prog_compiler_pic_CXX in
     "" | " "*) ;;
     *) lt_prog_compiler_pic_CXX=" $lt_prog_compiler_pic_CXX" ;;
     esac
else
    lt_prog_compiler_pic_CXX=
     lt_prog_compiler_can_build_shared_CXX=no
fi

fi
case $host_os in
  # For platforms which do not support PIC, -DPIC is meaningless:
  *djgpp*)
    lt_prog_compiler_pic_CXX=
    ;;
  *)
    lt_prog_compiler_pic_CXX="$lt_prog_compiler_pic_CXX -DPIC"
    ;;
esac

#
# Check to make sure the static flag actually works.
#
wl=$lt_prog_compiler_wl_CXX eval lt_tmp_static_flag=\"$lt_prog_compiler_static_CXX\"
echo "$as_me:$LINENO: checking if $compiler static flag $lt_tmp_static_flag works" >&5
echo $ECHO_N "checking if $compiler static flag $lt_tmp_static_flag works... $ECHO_C" >&6
if test "${lt_prog_compiler_static_works_CXX+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  lt_prog_compiler_static_works_CXX=no
   save_LDFLAGS="$LDFLAGS"
   LDFLAGS="$LDFLAGS $lt_tmp_static_flag"
   printf "$lt_simple_link_test_code" > conftest.$ac_ext
   if (eval $ac_link 2>conftest.err) && test -s conftest$ac_exeext; then
     # The linker can only warn and ignore the option if not recognized
     # So say no if there are warnings
     if test -s conftest.err; then
       # Append any errors to the config.log.
       cat conftest.err 1>&5
       $echo "X$_lt_linker_boilerplate" | $Xsed -e '/^$/d' > conftest.exp
       $SED '/^$/d; /^ *+/d' conftest.err >conftest.er2
       if diff conftest.exp conftest.er2 >/dev/null; then
         lt_prog_compiler_static_works_CXX=yes
       fi
     else
       lt_prog_compiler_static_works_CXX=yes
     fi
   fi
   $rm conftest*
   LDFLAGS="$save_LDFLAGS"

fi
echo "$as_me:$LINENO: result: $lt_prog_compiler_static_works_CXX" >&5
echo "${ECHO_T}$lt_prog_compiler_static_works_CXX" >&6

if test x"$lt_prog_compiler_static_works_CXX" = xyes; then
    :
else
    lt_prog_compiler_static_CXX=
fi


echo "$as_me:$LINENO: checking if $compiler supports -c -o file.$ac_objext" >&5
echo $ECHO_N "checking if $compiler supports -c -o file.$ac_objext... $ECHO_C" >&6
if test "${lt_cv_prog_compiler_c_o_CXX+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  lt_cv_prog_compiler_c_o_CXX=no
   $rm -r conftest 2>/dev/null
   mkdir conftest
   cd conftest
   mkdir out
   printf "$lt_simple_compile_test_code" > conftest.$ac_ext

   lt_compiler_flag="-o out/conftest2.$ac_objext"
   # Insert the option either (1) after the last *FLAGS variable, or
   # (2) before a word containing "conftest.", or (3) at the end.
   # Note that $ac_compile itself does not contain backslashes and begins
   # with a dollar sign (not a hyphen), so the echo should work correctly.
   lt_compile=`echo "$ac_compile" | $SED \
   -e 's:.*FLAGS}\{0,1\} :&$lt_compiler_flag :; t' \
   -e 's: [^ ]*conftest\.: $lt_compiler_flag&:; t' \
   -e 's:$: $lt_compiler_flag:'`
   (eval echo "\"\$as_me:21582: $lt_compile\"" >&5)
   (eval "$lt_compile" 2>out/conftest.err)
   ac_status=$?
   cat out/conftest.err >&5
   echo "$as_me:21586: \$? = $ac_status" >&5
   if (exit $ac_status) && test -s out/conftest2.$ac_objext
   then
     # The compiler can only warn and ignore the option if not recognized
     # So say no if there are warnings
     $echo "X$_lt_compiler_boilerplate" | $Xsed -e '/^$/d' > out/conftest.exp
     $SED '/^$/d; /^ *+/d' out/conftest.err >out/conftest.er2
     if test ! -s out/conftest.er2 || diff out/conftest.exp out/conftest.er2 >/dev/null; then
       lt_cv_prog_compiler_c_o_CXX=yes
     fi
   fi
   chmod u+w . 2>&5
   $rm conftest*
   # SGI C++ compiler will create directory out/ii_files/ for
   # template instantiation
   test -d out/ii_files && $rm out/ii_files/* && rmdir out/ii_files
   $rm out/* && rmdir out
   cd ..
   rmdir conftest
   $rm conftest*

fi
echo "$as_me:$LINENO: result: $lt_cv_prog_compiler_c_o_CXX" >&5
echo "${ECHO_T}$lt_cv_prog_compiler_c_o_CXX" >&6


hard_links="nottested"
if test "$lt_cv_prog_compiler_c_o_CXX" = no && test "$need_locks" != no; then
  # do not overwrite the value of need_locks provided by the user
  echo "$as_me:$LINENO: checking if we can lock with hard links" >&5
echo $ECHO_N "checking if we can lock with hard links... $ECHO_C" >&6
  hard_links=yes
  $rm conftest*
  ln conftest.a conftest.b 2>/dev/null && hard_links=no
  touch conftest.a
  ln conftest.a conftest.b 2>&5 || hard_links=no
  ln conftest.a conftest.b 2>/dev/null && hard_links=no
  echo "$as_me:$LINENO: result: $hard_links" >&5
echo "${ECHO_T}$hard_links" >&6
  if test "$hard_links" = no; then
    { echo "$as_me:$LINENO: WARNING: \`$CC' does not support \`-c -o', so \`make -j' may be unsafe" >&5
echo "$as_me: WARNING: \`$CC' does not support \`-c -o', so \`make -j' may be unsafe" >&2;}
    need_locks=warn
  fi
else
  need_locks=no
fi

echo "$as_me:$LINENO: checking whether the $compiler linker ($LD) supports shared libraries" >&5
echo $ECHO_N "checking whether the $compiler linker ($LD) supports shared libraries... $ECHO_C" >&6

  export_symbols_cmds_CXX='$NM $libobjs $convenience | $global_symbol_pipe | $SED '\''s/.* //'\'' | sort | uniq > $export_symbols'
  case $host_os in
  aix4* | aix5*)
    # If we're using GNU nm, then we don't want the "-C" option.
    # -C means demangle to AIX nm, but means don't demangle with GNU nm
    if $NM -V 2>&1 | grep 'GNU' > /dev/null; then
      export_symbols_cmds_CXX='$NM -Bpg $libobjs $convenience | awk '\''{ if (((\$2 == "T") || (\$2 == "D") || (\$2 == "B")) && (substr(\$3,1,1) != ".")) { print \$3 } }'\'' | sort -u > $export_symbols'
    else
      export_symbols_cmds_CXX='$NM -BCpg $libobjs $convenience | awk '\''{ if (((\$2 == "T") || (\$2 == "D") || (\$2 == "B")) && (substr(\$3,1,1) != ".")) { print \$3 } }'\'' | sort -u > $export_symbols'
    fi
    ;;
  pw32*)
    export_symbols_cmds_CXX="$ltdll_cmds"
  ;;
  cygwin* | mingw*)
    export_symbols_cmds_CXX='$NM $libobjs $convenience | $global_symbol_pipe | $SED -e '\''/^[BCDGRS] /s/.* \([^ ]*\)/\1 DATA/;/^.* __nm__/s/^.* __nm__\([^ ]*\) [^ ]*/\1 DATA/;/^I /d;/^[AITW] /s/.* //'\'' | sort | uniq > $export_symbols'
  ;;
  *)
    export_symbols_cmds_CXX='$NM $libobjs $convenience | $global_symbol_pipe | $SED '\''s/.* //'\'' | sort | uniq > $export_symbols'
  ;;
  esac

echo "$as_me:$LINENO: result: $ld_shlibs_CXX" >&5
echo "${ECHO_T}$ld_shlibs_CXX" >&6
test "$ld_shlibs_CXX" = no && can_build_shared=no

#
# Do we need to explicitly link libc?
#
case "x$archive_cmds_need_lc_CXX" in
x|xyes)
  # Assume -lc should be added
  archive_cmds_need_lc_CXX=yes

  if test "$enable_shared" = yes && test "$GCC" = yes; then
    case $archive_cmds_CXX in
    *'~'*)
      # FIXME: we may have to deal with multi-command sequences.
      ;;
    '$CC '*)
      # Test whether the compiler implicitly links with -lc since on some
      # systems, -lgcc has to come before -lc. If gcc already passes -lc
      # to ld, don't add -lc before -lgcc.
      echo "$as_me:$LINENO: checking whether -lc should be explicitly linked in" >&5
echo $ECHO_N "checking whether -lc should be explicitly linked in... $ECHO_C" >&6
      $rm conftest*
      printf "$lt_simple_compile_test_code" > conftest.$ac_ext

      if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } 2>conftest.err; then
        soname=conftest
        lib=conftest
        libobjs=conftest.$ac_objext
        deplibs=
        wl=$lt_prog_compiler_wl_CXX
	pic_flag=$lt_prog_compiler_pic_CXX
        compiler_flags=-v
        linker_flags=-v
        verstring=
        output_objdir=.
        libname=conftest
        lt_save_allow_undefined_flag=$allow_undefined_flag_CXX
        allow_undefined_flag_CXX=
        if { (eval echo "$as_me:$LINENO: \"$archive_cmds_CXX 2\>\&1 \| grep \" -lc \" \>/dev/null 2\>\&1\"") >&5
  (eval $archive_cmds_CXX 2\>\&1 \| grep \" -lc \" \>/dev/null 2\>\&1) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }
        then
	  archive_cmds_need_lc_CXX=no
        else
	  archive_cmds_need_lc_CXX=yes
        fi
        allow_undefined_flag_CXX=$lt_save_allow_undefined_flag
      else
        cat conftest.err 1>&5
      fi
      $rm conftest*
      echo "$as_me:$LINENO: result: $archive_cmds_need_lc_CXX" >&5
echo "${ECHO_T}$archive_cmds_need_lc_CXX" >&6
      ;;
    esac
  fi
  ;;
esac

echo "$as_me:$LINENO: checking dynamic linker characteristics" >&5
echo $ECHO_N "checking dynamic linker characteristics... $ECHO_C" >&6
library_names_spec=
libname_spec='lib$name'
soname_spec=
shrext_cmds=".so"
postinstall_cmds=
postuninstall_cmds=
finish_cmds=
finish_eval=
shlibpath_var=
shlibpath_overrides_runpath=unknown
version_type=none
dynamic_linker="$host_os ld.so"
sys_lib_dlsearch_path_spec="/lib /usr/lib"
if test "$GCC" = yes; then
  sys_lib_search_path_spec=`$CC -print-search-dirs | grep "^libraries:" | $SED -e "s/^libraries://" -e "s,=/,/,g"`
  if echo "$sys_lib_search_path_spec" | grep ';' >/dev/null ; then
    # if the path contains ";" then we assume it to be the separator
    # otherwise default to the standard path separator (i.e. ":") - it is
    # assumed that no part of a normal pathname contains ";" but that should
    # okay in the real world where ";" in dirpaths is itself problematic.
    sys_lib_search_path_spec=`echo "$sys_lib_search_path_spec" | $SED -e 's/;/ /g'`
  else
    sys_lib_search_path_spec=`echo "$sys_lib_search_path_spec" | $SED  -e "s/$PATH_SEPARATOR/ /g"`
  fi
else
  sys_lib_search_path_spec="/lib /usr/lib /usr/local/lib"
fi
need_lib_prefix=unknown
hardcode_into_libs=no

# when you set need_version to no, make sure it does not cause -set_version
# flags to be left without arguments
need_version=unknown

case $host_os in
aix3*)
  version_type=linux
  library_names_spec='${libname}${release}${shared_ext}$versuffix $libname.a'
  shlibpath_var=LIBPATH

  # AIX 3 has no versioning support, so we append a major version to the name.
  soname_spec='${libname}${release}${shared_ext}$major'
  ;;

aix4* | aix5*)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  hardcode_into_libs=yes
  if test "$host_cpu" = ia64; then
    # AIX 5 supports IA64
    library_names_spec='${libname}${release}${shared_ext}$major ${libname}${release}${shared_ext}$versuffix $libname${shared_ext}'
    shlibpath_var=LD_LIBRARY_PATH
  else
    # With GCC up to 2.95.x, collect2 would create an import file
    # for dependence libraries.  The import file would start with
    # the line `#! .'.  This would cause the generated library to
    # depend on `.', always an invalid library.  This was fixed in
    # development snapshots of GCC prior to 3.0.
    case $host_os in
      aix4 | aix4.[01] | aix4.[01].*)
      if { echo '#if __GNUC__ > 2 || (__GNUC__ == 2 && __GNUC_MINOR__ >= 97)'
	   echo ' yes '
	   echo '#endif'; } | ${CC} -E - | grep yes > /dev/null; then
	:
      else
	can_build_shared=no
      fi
      ;;
    esac
    # AIX (on Power*) has no versioning support, so currently we can not hardcode correct
    # soname into executable. Probably we can add versioning support to
    # collect2, so additional links can be useful in future.
    if test "$aix_use_runtimelinking" = yes; then
      # If using run time linking (on AIX 4.2 or later) use lib.so
      # instead of lib.a to let people know that these are not
      # typical AIX shared libraries.
      library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
    else
      # We preserve .a as extension for shared libraries through AIX4.2
      # and later when we are not doing run time linking.
      library_names_spec='${libname}${release}.a $libname.a'
      soname_spec='${libname}${release}${shared_ext}$major'
    fi
    shlibpath_var=LIBPATH
  fi
  ;;

amigaos*)
  library_names_spec='$libname.ixlibrary $libname.a'
  # Create ${libname}_ixlibrary.a entries in /sys/libs.
  finish_eval='for lib in `ls $libdir/*.ixlibrary 2>/dev/null`; do libname=`$echo "X$lib" | $Xsed -e '\''s%^.*/\([^/]*\)\.ixlibrary$%\1%'\''`; test $rm /sys/libs/${libname}_ixlibrary.a; $show "cd /sys/libs && $LN_S $lib ${libname}_ixlibrary.a"; cd /sys/libs && $LN_S $lib ${libname}_ixlibrary.a || exit 1; done'
  ;;

beos*)
  library_names_spec='${libname}${shared_ext}'
  dynamic_linker="$host_os ld.so"
  shlibpath_var=LIBRARY_PATH
  ;;

bsdi[45]*)
  version_type=linux
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  finish_cmds='PATH="\$PATH:/sbin" ldconfig $libdir'
  shlibpath_var=LD_LIBRARY_PATH
  sys_lib_search_path_spec="/shlib /usr/lib /usr/X11/lib /usr/contrib/lib /lib /usr/local/lib"
  sys_lib_dlsearch_path_spec="/shlib /usr/lib /usr/local/lib"
  # the default ld.so.conf also contains /usr/contrib/lib and
  # /usr/X11R6/lib (/usr/X11 is a link to /usr/X11R6), but let us allow
  # libtool to hard-code these into programs
  ;;

cygwin* | mingw* | pw32*)
  version_type=windows
  shrext_cmds=".dll"
  need_version=no
  need_lib_prefix=no

  case $GCC,$host_os in
  yes,cygwin* | yes,mingw* | yes,pw32*)
    library_names_spec='$libname.dll.a'
    # DLL is installed to $(libdir)/../bin by postinstall_cmds
    postinstall_cmds='base_file=`basename \${file}`~
      dlpath=`$SHELL 2>&1 -c '\''. $dir/'\''\${base_file}'\''i;echo \$dlname'\''`~
      dldir=$destdir/`dirname \$dlpath`~
      test -d \$dldir || mkdir -p \$dldir~
      $install_prog $dir/$dlname \$dldir/$dlname~
      chmod a+x \$dldir/$dlname'
    postuninstall_cmds='dldll=`$SHELL 2>&1 -c '\''. $file; echo \$dlname'\''`~
      dlpath=$dir/\$dldll~
       $rm \$dlpath'
    shlibpath_overrides_runpath=yes

    case $host_os in
    cygwin*)
      # Cygwin DLLs use 'cyg' prefix rather than 'lib'
      soname_spec='`echo ${libname} | sed -e 's/^lib/cyg/'``echo ${release} | $SED -e 's/[.]/-/g'`${versuffix}${shared_ext}'
      sys_lib_search_path_spec="/usr/lib /lib/w32api /lib /usr/local/lib"
      ;;
    mingw*)
      # MinGW DLLs use traditional 'lib' prefix
      soname_spec='${libname}`echo ${release} | $SED -e 's/[.]/-/g'`${versuffix}${shared_ext}'
      sys_lib_search_path_spec=`$CC -print-search-dirs | grep "^libraries:" | $SED -e "s/^libraries://" -e "s,=/,/,g"`
      if echo "$sys_lib_search_path_spec" | grep ';[c-zC-Z]:/' >/dev/null; then
        # It is most probably a Windows format PATH printed by
        # mingw gcc, but we are running on Cygwin. Gcc prints its search
        # path with ; separators, and with drive letters. We can handle the
        # drive letters (cygwin fileutils understands them), so leave them,
        # especially as we might pass files found there to a mingw objdump,
        # which wouldn't understand a cygwinified path. Ahh.
        sys_lib_search_path_spec=`echo "$sys_lib_search_path_spec" | $SED -e 's/;/ /g'`
      else
        sys_lib_search_path_spec=`echo "$sys_lib_search_path_spec" | $SED  -e "s/$PATH_SEPARATOR/ /g"`
      fi
      ;;
    pw32*)
      # pw32 DLLs use 'pw' prefix rather than 'lib'
      library_names_spec='`echo ${libname} | sed -e 's/^lib/pw/'``echo ${release} | $SED -e 's/[.]/-/g'`${versuffix}${shared_ext}'
      ;;
    esac
    ;;

  linux*)
    if $LD --help 2>&1 | egrep ': supported targets:.* elf' > /dev/null; then
      archive_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib'
      supports_anon_versioning=no
      case `$LD -v 2>/dev/null` in
        *\ 01.* | *\ 2.[0-9].* | *\ 2.10.*) ;; # catch versions < 2.11
        *\ 2.11.93.0.2\ *) supports_anon_versioning=yes ;; # RH7.3 ...
        *\ 2.11.92.0.12\ *) supports_anon_versioning=yes ;; # Mandrake 8.2 ...
        *\ 2.11.*) ;; # other 2.11 versions
        *) supports_anon_versioning=yes ;;
      esac
      if test $supports_anon_versioning = yes; then
        archive_expsym_cmds='$echo "{ global:" > $output_objdir/$libname.ver~
cat $export_symbols | sed -e "s/\(.*\)/\1;/" >> $output_objdir/$libname.ver~
$echo "local: *; };" >> $output_objdir/$libname.ver~
        $CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-version-script ${wl}$output_objdir/$libname.ver -o $lib'
      else
        $archive_expsym_cmds="$archive_cmds"
      fi
    else
      ld_shlibs=no
    fi
    ;;

  *)
    library_names_spec='${libname}`echo ${release} | $SED -e 's/[.]/-/g'`${versuffix}${shared_ext} $libname.lib'
    ;;
  esac
  dynamic_linker='Win32 ld.exe'
  # FIXME: first we should search . and the directory the executable is in
  shlibpath_var=PATH
  ;;

darwin* | rhapsody*)
  dynamic_linker="$host_os dyld"
  version_type=darwin
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${versuffix}$shared_ext ${libname}${release}${major}$shared_ext ${libname}$shared_ext'
  soname_spec='${libname}${release}${major}$shared_ext'
  shlibpath_overrides_runpath=yes
  shlibpath_var=DYLD_LIBRARY_PATH
  shrext_cmds='`test .$module = .yes && echo .so || echo .dylib`'
  # Apple's gcc prints 'gcc -print-search-dirs' doesn't operate the same.
  if test "$GCC" = yes; then
    sys_lib_search_path_spec=`$CC -print-search-dirs | tr "\n" "$PATH_SEPARATOR" | sed -e 's/libraries:/@libraries:/' | tr "@" "\n" | grep "^libraries:" | sed -e "s/^libraries://" -e "s,=/,/,g" -e "s,$PATH_SEPARATOR, ,g" -e "s,.*,& /lib /usr/lib /usr/local/lib,g"`
  else
    sys_lib_search_path_spec='/lib /usr/lib /usr/local/lib'
  fi
  sys_lib_dlsearch_path_spec='/usr/local/lib /lib /usr/lib'
  ;;

dgux*)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname$shared_ext'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  ;;

freebsd1*)
  dynamic_linker=no
  ;;

kfreebsd*-gnu)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major ${libname}${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=no
  hardcode_into_libs=yes
  dynamic_linker='GNU ld.so'
  ;;

freebsd* | dragonfly*)
  # DragonFly does not have aout.  When/if they implement a new
  # versioning mechanism, adjust this.
  if test -x /usr/bin/objformat; then
    objformat=`/usr/bin/objformat`
  else
    case $host_os in
    freebsd[123]*) objformat=aout ;;
    *) objformat=elf ;;
    esac
  fi
  # Handle Gentoo/FreeBSD as it was Linux
  case $host_vendor in
    gentoo)
      version_type=linux ;;
    *)
      version_type=freebsd-$objformat ;;
  esac

  case $version_type in
    freebsd-elf*)
      library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext} $libname${shared_ext}'
      need_version=no
      need_lib_prefix=no
      ;;
    freebsd-*)
      library_names_spec='${libname}${release}${shared_ext}$versuffix $libname${shared_ext}$versuffix'
      need_version=yes
      ;;
    linux)
      library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major ${libname}${shared_ext}'
      soname_spec='${libname}${release}${shared_ext}$major'
      need_lib_prefix=no
      need_version=no
      ;;
  esac
  shlibpath_var=LD_LIBRARY_PATH
  case $host_os in
  freebsd2*)
    shlibpath_overrides_runpath=yes
    ;;
  freebsd3.[01]* | freebsdelf3.[01]*)
    shlibpath_overrides_runpath=yes
    hardcode_into_libs=yes
    ;;
  freebsd3.[2-9]* | freebsdelf3.[2-9]* | \
  freebsd4.[0-5] | freebsdelf4.[0-5] | freebsd4.1.1 | freebsdelf4.1.1)
    shlibpath_overrides_runpath=no
    hardcode_into_libs=yes
    ;;
  freebsd*) # from 4.6 on
    shlibpath_overrides_runpath=yes
    hardcode_into_libs=yes
    ;;
  esac
  ;;

gnu*)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}${major} ${libname}${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  hardcode_into_libs=yes
  ;;

hpux9* | hpux10* | hpux11*)
  # Give a soname corresponding to the major version so that dld.sl refuses to
  # link against other versions.
  version_type=sunos
  need_lib_prefix=no
  need_version=no
  case $host_cpu in
  ia64*)
    shrext_cmds='.so'
    hardcode_into_libs=yes
    dynamic_linker="$host_os dld.so"
    shlibpath_var=LD_LIBRARY_PATH
    shlibpath_overrides_runpath=yes # Unless +noenvvar is specified.
    library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
    soname_spec='${libname}${release}${shared_ext}$major'
    if test "X$HPUX_IA64_MODE" = X32; then
      sys_lib_search_path_spec="/usr/lib/hpux32 /usr/local/lib/hpux32 /usr/local/lib"
    else
      sys_lib_search_path_spec="/usr/lib/hpux64 /usr/local/lib/hpux64"
    fi
    sys_lib_dlsearch_path_spec=$sys_lib_search_path_spec
    ;;
   hppa*64*)
     shrext_cmds='.sl'
     hardcode_into_libs=yes
     dynamic_linker="$host_os dld.sl"
     shlibpath_var=LD_LIBRARY_PATH # How should we handle SHLIB_PATH
     shlibpath_overrides_runpath=yes # Unless +noenvvar is specified.
     library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
     soname_spec='${libname}${release}${shared_ext}$major'
     sys_lib_search_path_spec="/usr/lib/pa20_64 /usr/ccs/lib/pa20_64"
     sys_lib_dlsearch_path_spec=$sys_lib_search_path_spec
     ;;
   *)
    shrext_cmds='.sl'
    dynamic_linker="$host_os dld.sl"
    shlibpath_var=SHLIB_PATH
    shlibpath_overrides_runpath=no # +s is required to enable SHLIB_PATH
    library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
    soname_spec='${libname}${release}${shared_ext}$major'
    ;;
  esac
  # HP-UX runs *really* slowly unless shared libraries are mode 555.
  postinstall_cmds='chmod 555 $lib'
  ;;

interix3*)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major ${libname}${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  dynamic_linker='Interix 3.x ld.so.1 (PE, like ELF)'
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=no
  hardcode_into_libs=yes
  ;;

irix5* | irix6* | nonstopux*)
  case $host_os in
    nonstopux*) version_type=nonstopux ;;
    *)
	if test "$lt_cv_prog_gnu_ld" = yes; then
		version_type=linux
	else
		version_type=irix
	fi ;;
  esac
  need_lib_prefix=no
  need_version=no
  soname_spec='${libname}${release}${shared_ext}$major'
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major ${libname}${release}${shared_ext} $libname${shared_ext}'
  case $host_os in
  irix5* | nonstopux*)
    libsuff= shlibsuff=
    ;;
  *)
    case $LD in # libtool.m4 will add one of these switches to LD
    *-32|*"-32 "|*-melf32bsmip|*"-melf32bsmip ")
      libsuff= shlibsuff= libmagic=32-bit;;
    *-n32|*"-n32 "|*-melf32bmipn32|*"-melf32bmipn32 ")
      libsuff=32 shlibsuff=N32 libmagic=N32;;
    *-64|*"-64 "|*-melf64bmip|*"-melf64bmip ")
      libsuff=64 shlibsuff=64 libmagic=64-bit;;
    *) libsuff= shlibsuff= libmagic=never-match;;
    esac
    ;;
  esac
  shlibpath_var=LD_LIBRARY${shlibsuff}_PATH
  shlibpath_overrides_runpath=no
  sys_lib_search_path_spec="/usr/lib${libsuff} /lib${libsuff} /usr/local/lib${libsuff}"
  sys_lib_dlsearch_path_spec="/usr/lib${libsuff} /lib${libsuff}"
  hardcode_into_libs=yes
  ;;

# No shared lib support for Linux oldld, aout, or coff.
linux*oldld* | linux*aout* | linux*coff*)
  dynamic_linker=no
  ;;

# This must be Linux ELF.
linux*)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  finish_cmds='PATH="\$PATH:/sbin" ldconfig -n $libdir'
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=no
  # This implies no fast_install, which is unacceptable.
  # Some rework will be needed to allow for fast_install
  # before this can be enabled.
  hardcode_into_libs=yes

  # Append ld.so.conf contents to the search path
  if test -f /etc/ld.so.conf; then
    lt_ld_extra=`awk '/^include / { system(sprintf("cd /etc; cat %s", \$2)); skip = 1; } { if (!skip) print \$0; skip = 0; }' < /etc/ld.so.conf | $SED -e 's/#.*//;s/[:,	]/ /g;s/=[^=]*$//;s/=[^= ]* / /g;/^$/d' | tr '\n' ' '`
    sys_lib_dlsearch_path_spec="/lib /usr/lib $lt_ld_extra"
  fi

  # We used to test for /lib/ld.so.1 and disable shared libraries on
  # powerpc, because MkLinux only supported shared libraries with the
  # GNU dynamic linker.  Since this was broken with cross compilers,
  # most powerpc-linux boxes support dynamic linking these days and
  # people can always --disable-shared, the test was removed, and we
  # assume the GNU/Linux dynamic linker is in use.
  dynamic_linker='GNU/Linux ld.so'
  ;;

knetbsd*-gnu)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major ${libname}${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=no
  hardcode_into_libs=yes
  dynamic_linker='GNU ld.so'
  ;;

netbsd*)
  version_type=sunos
  need_lib_prefix=no
  need_version=no
  if echo __ELF__ | $CC -E - | grep __ELF__ >/dev/null; then
    library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${shared_ext}$versuffix'
    finish_cmds='PATH="\$PATH:/sbin" ldconfig -m $libdir'
    dynamic_linker='NetBSD (a.out) ld.so'
  else
    library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major ${libname}${shared_ext}'
    soname_spec='${libname}${release}${shared_ext}$major'
    dynamic_linker='NetBSD ld.elf_so'
  fi
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=yes
  hardcode_into_libs=yes
  ;;

newsos6)
  version_type=linux
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=yes
  ;;

nto-qnx*)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=yes
  ;;

openbsd*)
  version_type=sunos
  sys_lib_dlsearch_path_spec="/usr/lib"
  need_lib_prefix=no
  # Some older versions of OpenBSD (3.3 at least) *do* need versioned libs.
  case $host_os in
    openbsd3.3 | openbsd3.3.*) need_version=yes ;;
    *)                         need_version=no  ;;
  esac
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${shared_ext}$versuffix'
  finish_cmds='PATH="\$PATH:/sbin" ldconfig -m $libdir'
  shlibpath_var=LD_LIBRARY_PATH
  if test -z "`echo __ELF__ | $CC -E - | grep __ELF__`" || test "$host_os-$host_cpu" = "openbsd2.8-powerpc"; then
    case $host_os in
      openbsd2.[89] | openbsd2.[89].*)
	shlibpath_overrides_runpath=no
	;;
      *)
	shlibpath_overrides_runpath=yes
	;;
      esac
  else
    shlibpath_overrides_runpath=yes
  fi
  ;;

os2*)
  libname_spec='$name'
  shrext_cmds=".dll"
  need_lib_prefix=no
  library_names_spec='$libname${shared_ext} $libname.a'
  dynamic_linker='OS/2 ld.exe'
  shlibpath_var=LIBPATH
  ;;

osf3* | osf4* | osf5*)
  version_type=osf
  need_lib_prefix=no
  need_version=no
  soname_spec='${libname}${release}${shared_ext}$major'
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
  shlibpath_var=LD_LIBRARY_PATH
  sys_lib_search_path_spec="/usr/shlib /usr/ccs/lib /usr/lib/cmplrs/cc /usr/lib /usr/local/lib /var/shlib"
  sys_lib_dlsearch_path_spec="$sys_lib_search_path_spec"
  ;;

solaris*)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=yes
  hardcode_into_libs=yes
  # ldd complains unless libraries are executable
  postinstall_cmds='chmod +x $lib'
  ;;

sunos4*)
  version_type=sunos
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${shared_ext}$versuffix'
  finish_cmds='PATH="\$PATH:/usr/etc" ldconfig $libdir'
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=yes
  if test "$with_gnu_ld" = yes; then
    need_lib_prefix=no
  fi
  need_version=yes
  ;;

sysv4 | sysv4.3*)
  version_type=linux
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  case $host_vendor in
    sni)
      shlibpath_overrides_runpath=no
      need_lib_prefix=no
      export_dynamic_flag_spec='${wl}-Blargedynsym'
      runpath_var=LD_RUN_PATH
      ;;
    siemens)
      need_lib_prefix=no
      ;;
    motorola)
      need_lib_prefix=no
      need_version=no
      shlibpath_overrides_runpath=no
      sys_lib_search_path_spec='/lib /usr/lib /usr/ccs/lib'
      ;;
  esac
  ;;

sysv4*MP*)
  if test -d /usr/nec ;then
    version_type=linux
    library_names_spec='$libname${shared_ext}.$versuffix $libname${shared_ext}.$major $libname${shared_ext}'
    soname_spec='$libname${shared_ext}.$major'
    shlibpath_var=LD_LIBRARY_PATH
  fi
  ;;

sysv5* | sco3.2v5* | sco5v6* | unixware* | OpenUNIX* | sysv4*uw2*)
  version_type=freebsd-elf
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext} $libname${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  hardcode_into_libs=yes
  if test "$with_gnu_ld" = yes; then
    sys_lib_search_path_spec='/usr/local/lib /usr/gnu/lib /usr/ccs/lib /usr/lib /lib'
    shlibpath_overrides_runpath=no
  else
    sys_lib_search_path_spec='/usr/ccs/lib /usr/lib'
    shlibpath_overrides_runpath=yes
    case $host_os in
      sco3.2v5*)
        sys_lib_search_path_spec="$sys_lib_search_path_spec /lib"
	;;
    esac
  fi
  sys_lib_dlsearch_path_spec='/usr/lib'
  ;;

uts4*)
  version_type=linux
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  ;;

*)
  dynamic_linker=no
  ;;
esac
echo "$as_me:$LINENO: result: $dynamic_linker" >&5
echo "${ECHO_T}$dynamic_linker" >&6
test "$dynamic_linker" = no && can_build_shared=no

variables_saved_for_relink="PATH $shlibpath_var $runpath_var"
if test "$GCC" = yes; then
  variables_saved_for_relink="$variables_saved_for_relink GCC_EXEC_PREFIX COMPILER_PATH LIBRARY_PATH"
fi

echo "$as_me:$LINENO: checking how to hardcode library paths into programs" >&5
echo $ECHO_N "checking how to hardcode library paths into programs... $ECHO_C" >&6
hardcode_action_CXX=
if test -n "$hardcode_libdir_flag_spec_CXX" || \
   test -n "$runpath_var_CXX" || \
   test "X$hardcode_automatic_CXX" = "Xyes" ; then

  # We can hardcode non-existant directories.
  if test "$hardcode_direct_CXX" != no &&
     # If the only mechanism to avoid hardcoding is shlibpath_var, we
     # have to relink, otherwise we might link with an installed library
     # when we should be linking with a yet-to-be-installed one
     ## test "$_LT_AC_TAGVAR(hardcode_shlibpath_var, CXX)" != no &&
     test "$hardcode_minus_L_CXX" != no; then
    # Linking always hardcodes the temporary library directory.
    hardcode_action_CXX=relink
  else
    # We can link without hardcoding, and we can hardcode nonexisting dirs.
    hardcode_action_CXX=immediate
  fi
else
  # We cannot hardcode anything, or else we can only hardcode existing
  # directories.
  hardcode_action_CXX=unsupported
fi
echo "$as_me:$LINENO: result: $hardcode_action_CXX" >&5
echo "${ECHO_T}$hardcode_action_CXX" >&6

if test "$hardcode_action_CXX" = relink; then
  # Fast installation is not supported
  enable_fast_install=no
elif test "$shlibpath_overrides_runpath" = yes ||
     test "$enable_shared" = no; then
  # Fast installation is not necessary
  enable_fast_install=needless
fi


# The else clause should only fire when bootstrapping the
# libtool distribution, otherwise you forgot to ship ltmain.sh
# with your package, and you will get complaints that there are
# no rules to generate ltmain.sh.
if test -f "$ltmain"; then
  # See if we are running on zsh, and set the options which allow our commands through
  # without removal of \ escapes.
  if test -n "${ZSH_VERSION+set}" ; then
    setopt NO_GLOB_SUBST
  fi
  # Now quote all the things that may contain metacharacters while being
  # careful not to overquote the AC_SUBSTed values.  We take copies of the
  # variables and quote the copies for generation of the libtool script.
  for var in echo old_CC old_CFLAGS AR AR_FLAGS EGREP RANLIB LN_S LTCC LTCFLAGS NM \
    SED SHELL STRIP \
    libname_spec library_names_spec soname_spec extract_expsyms_cmds \
    old_striplib striplib file_magic_cmd finish_cmds finish_eval \
    deplibs_check_method reload_flag reload_cmds need_locks \
    lt_cv_sys_global_symbol_pipe lt_cv_sys_global_symbol_to_cdecl \
    lt_cv_sys_global_symbol_to_c_name_address \
    sys_lib_search_path_spec sys_lib_dlsearch_path_spec \
    old_postinstall_cmds old_postuninstall_cmds \
    compiler_CXX \
    CC_CXX \
    LD_CXX \
    lt_prog_compiler_wl_CXX \
    lt_prog_compiler_pic_CXX \
    lt_prog_compiler_static_CXX \
    lt_prog_compiler_no_builtin_flag_CXX \
    export_dynamic_flag_spec_CXX \
    thread_safe_flag_spec_CXX \
    whole_archive_flag_spec_CXX \
    enable_shared_with_static_runtimes_CXX \
    old_archive_cmds_CXX \
    old_archive_from_new_cmds_CXX \
    predep_objects_CXX \
    postdep_objects_CXX \
    predeps_CXX \
    postdeps_CXX \
    compiler_lib_search_path_CXX \
    archive_cmds_CXX \
    archive_expsym_cmds_CXX \
    postinstall_cmds_CXX \
    postuninstall_cmds_CXX \
    old_archive_from_expsyms_cmds_CXX \
    allow_undefined_flag_CXX \
    no_undefined_flag_CXX \
    export_symbols_cmds_CXX \
    hardcode_libdir_flag_spec_CXX \
    hardcode_libdir_flag_spec_ld_CXX \
    hardcode_libdir_separator_CXX \
    hardcode_automatic_CXX \
    module_cmds_CXX \
    module_expsym_cmds_CXX \
    lt_cv_prog_compiler_c_o_CXX \
    exclude_expsyms_CXX \
    include_expsyms_CXX; do

    case $var in
    old_archive_cmds_CXX | \
    old_archive_from_new_cmds_CXX | \
    archive_cmds_CXX | \
    archive_expsym_cmds_CXX | \
    module_cmds_CXX | \
    module_expsym_cmds_CXX | \
    old_archive_from_expsyms_cmds_CXX | \
    export_symbols_cmds_CXX | \
    extract_expsyms_cmds | reload_cmds | finish_cmds | \
    postinstall_cmds | postuninstall_cmds | \
    old_postinstall_cmds | old_postuninstall_cmds | \
    sys_lib_search_path_spec | sys_lib_dlsearch_path_spec)
      # Double-quote double-evaled strings.
      eval "lt_$var=\\\"\`\$echo \"X\$$var\" | \$Xsed -e \"\$double_quote_subst\" -e \"\$sed_quote_subst\" -e \"\$delay_variable_subst\"\`\\\""
      ;;
    *)
      eval "lt_$var=\\\"\`\$echo \"X\$$var\" | \$Xsed -e \"\$sed_quote_subst\"\`\\\""
      ;;
    esac
  done

  case $lt_echo in
  *'\$0 --fallback-echo"')
    lt_echo=`$echo "X$lt_echo" | $Xsed -e 's/\\\\\\\$0 --fallback-echo"$/$0 --fallback-echo"/'`
    ;;
  esac

cfgfile="$ofile"

  cat <<__EOF__ >> "$cfgfile"
# ### BEGIN LIBTOOL TAG CONFIG: $tagname

# Libtool was configured on host `(hostname || uname -n) 2>/dev/null | sed 1q`:

# Shell to use when invoking shell scripts.
SHELL=$lt_SHELL

# Whether or not to build shared libraries.
build_libtool_libs=$enable_shared

# Whether or not to build static libraries.
build_old_libs=$enable_static

# Whether or not to add -lc for building shared libraries.
build_libtool_need_lc=$archive_cmds_need_lc_CXX

# Whether or not to disallow shared libs when runtime libs are static
allow_libtool_libs_with_static_runtimes=$enable_shared_with_static_runtimes_CXX

# Whether or not to optimize for fast installation.
fast_install=$enable_fast_install

# The host system.
host_alias=$host_alias
host=$host
host_os=$host_os

# The build system.
build_alias=$build_alias
build=$build
build_os=$build_os

# An echo program that does not interpret backslashes.
echo=$lt_echo

# The archiver.
AR=$lt_AR
AR_FLAGS=$lt_AR_FLAGS

# A C compiler.
LTCC=$lt_LTCC

# LTCC compiler flags.
LTCFLAGS=$lt_LTCFLAGS

# A language-specific compiler.
CC=$lt_compiler_CXX

# Is the compiler the GNU C compiler?
with_gcc=$GCC_CXX

# An ERE matcher.
EGREP=$lt_EGREP

# The linker used to build libraries.
LD=$lt_LD_CXX

# Whether we need hard or soft links.
LN_S=$lt_LN_S

# A BSD-compatible nm program.
NM=$lt_NM

# A symbol stripping program
STRIP=$lt_STRIP

# Used to examine libraries when file_magic_cmd begins "file"
MAGIC_CMD=$MAGIC_CMD

# Used on cygwin: DLL creation program.
DLLTOOL="$DLLTOOL"

# Used on cygwin: object dumper.
OBJDUMP="$OBJDUMP"

# Used on cygwin: assembler.
AS="$AS"

# The name of the directory that contains temporary libtool files.
objdir=$objdir

# How to create reloadable object files.
reload_flag=$lt_reload_flag
reload_cmds=$lt_reload_cmds

# How to pass a linker flag through the compiler.
wl=$lt_lt_prog_compiler_wl_CXX

# Object file suffix (normally "o").
objext="$ac_objext"

# Old archive suffix (normally "a").
libext="$libext"

# Shared library suffix (normally ".so").
shrext_cmds='$shrext_cmds'

# Executable file suffix (normally "").
exeext="$exeext"

# Additional compiler flags for building library objects.
pic_flag=$lt_lt_prog_compiler_pic_CXX
pic_mode=$pic_mode

# What is the maximum length of a command?
max_cmd_len=$lt_cv_sys_max_cmd_len

# Does compiler simultaneously support -c and -o options?
compiler_c_o=$lt_lt_cv_prog_compiler_c_o_CXX

# Must we lock files when doing compilation?
need_locks=$lt_need_locks

# Do we need the lib prefix for modules?
need_lib_prefix=$need_lib_prefix

# Do we need a version for libraries?
need_version=$need_version

# Whether dlopen is supported.
dlopen_support=$enable_dlopen

# Whether dlopen of programs is supported.
dlopen_self=$enable_dlopen_self

# Whether dlopen of statically linked programs is supported.
dlopen_self_static=$enable_dlopen_self_static

# Compiler flag to prevent dynamic linking.
link_static_flag=$lt_lt_prog_compiler_static_CXX

# Compiler flag to turn off builtin functions.
no_builtin_flag=$lt_lt_prog_compiler_no_builtin_flag_CXX

# Compiler flag to allow reflexive dlopens.
export_dynamic_flag_spec=$lt_export_dynamic_flag_spec_CXX

# Compiler flag to generate shared objects directly from archives.
whole_archive_flag_spec=$lt_whole_archive_flag_spec_CXX

# Compiler flag to generate thread-safe objects.
thread_safe_flag_spec=$lt_thread_safe_flag_spec_CXX

# Library versioning type.
version_type=$version_type

# Format of library name prefix.
libname_spec=$lt_libname_spec

# List of archive names.  First name is the real one, the rest are links.
# The last name is the one that the linker finds with -lNAME.
library_names_spec=$lt_library_names_spec

# The coded name of the library, if different from the real name.
soname_spec=$lt_soname_spec

# Commands used to build and install an old-style archive.
RANLIB=$lt_RANLIB
old_archive_cmds=$lt_old_archive_cmds_CXX
old_postinstall_cmds=$lt_old_postinstall_cmds
old_postuninstall_cmds=$lt_old_postuninstall_cmds

# Create an old-style archive from a shared archive.
old_archive_from_new_cmds=$lt_old_archive_from_new_cmds_CXX

# Create a temporary old-style archive to link instead of a shared archive.
old_archive_from_expsyms_cmds=$lt_old_archive_from_expsyms_cmds_CXX

# Commands used to build and install a shared archive.
archive_cmds=$lt_archive_cmds_CXX
archive_expsym_cmds=$lt_archive_expsym_cmds_CXX
postinstall_cmds=$lt_postinstall_cmds
postuninstall_cmds=$lt_postuninstall_cmds

# Commands used to build a loadable module (assumed same as above if empty)
module_cmds=$lt_module_cmds_CXX
module_expsym_cmds=$lt_module_expsym_cmds_CXX

# Commands to strip libraries.
old_striplib=$lt_old_striplib
striplib=$lt_striplib

# Dependencies to place before the objects being linked to create a
# shared library.
predep_objects=$lt_predep_objects_CXX

# Dependencies to place after the objects being linked to create a
# shared library.
postdep_objects=$lt_postdep_objects_CXX

# Dependencies to place before the objects being linked to create a
# shared library.
predeps=$lt_predeps_CXX

# Dependencies to place after the objects being linked to create a
# shared library.
postdeps=$lt_postdeps_CXX

# The library search path used internally by the compiler when linking
# a shared library.
compiler_lib_search_path=$lt_compiler_lib_search_path_CXX

# Method to check whether dependent libraries are shared objects.
deplibs_check_method=$lt_deplibs_check_method

# Command to use when deplibs_check_method == file_magic.
file_magic_cmd=$lt_file_magic_cmd

# Flag that allows shared libraries with undefined symbols to be built.
allow_undefined_flag=$lt_allow_undefined_flag_CXX

# Flag that forces no undefined symbols.
no_undefined_flag=$lt_no_undefined_flag_CXX

# Commands used to finish a libtool library installation in a directory.
finish_cmds=$lt_finish_cmds

# Same as above, but a single script fragment to be evaled but not shown.
finish_eval=$lt_finish_eval

# Take the output of nm and produce a listing of raw symbols and C names.
global_symbol_pipe=$lt_lt_cv_sys_global_symbol_pipe

# Transform the output of nm in a proper C declaration
global_symbol_to_cdecl=$lt_lt_cv_sys_global_symbol_to_cdecl

# Transform the output of nm in a C name address pair
global_symbol_to_c_name_address=$lt_lt_cv_sys_global_symbol_to_c_name_address

# This is the shared library runtime path variable.
runpath_var=$runpath_var

# This is the shared library path variable.
shlibpath_var=$shlibpath_var

# Is shlibpath searched before the hard-coded library search path?
shlibpath_overrides_runpath=$shlibpath_overrides_runpath

# How to hardcode a shared library path into an executable.
hardcode_action=$hardcode_action_CXX

# Whether we should hardcode library paths into libraries.
hardcode_into_libs=$hardcode_into_libs

# Flag to hardcode \$libdir into a binary during linking.
# This must work even if \$libdir does not exist.
hardcode_libdir_flag_spec=$lt_hardcode_libdir_flag_spec_CXX

# If ld is used when linking, flag to hardcode \$libdir into
# a binary during linking. This must work even if \$libdir does
# not exist.
hardcode_libdir_flag_spec_ld=$lt_hardcode_libdir_flag_spec_ld_CXX

# Whether we need a single -rpath flag with a separated argument.
hardcode_libdir_separator=$lt_hardcode_libdir_separator_CXX

# Set to yes if using DIR/libNAME${shared_ext} during linking hardcodes DIR into the
# resulting binary.
hardcode_direct=$hardcode_direct_CXX

# Set to yes if using the -LDIR flag during linking hardcodes DIR into the
# resulting binary.
hardcode_minus_L=$hardcode_minus_L_CXX

# Set to yes if using SHLIBPATH_VAR=DIR during linking hardcodes DIR into
# the resulting binary.
hardcode_shlibpath_var=$hardcode_shlibpath_var_CXX

# Set to yes if building a shared library automatically hardcodes DIR into the library
# and all subsequent libraries and executables linked against it.
hardcode_automatic=$hardcode_automatic_CXX

# Variables whose values should be saved in libtool wrapper scripts and
# restored at relink time.
variables_saved_for_relink="$variables_saved_for_relink"

# Whether libtool must link a program against all its dependency libraries.
link_all_deplibs=$link_all_deplibs_CXX

# Compile-time system search path for libraries
sys_lib_search_path_spec=$lt_sys_lib_search_path_spec

# Run-time system search path for libraries
sys_lib_dlsearch_path_spec=$lt_sys_lib_dlsearch_path_spec

# Fix the shell variable \$srcfile for the compiler.
fix_srcfile_path="$fix_srcfile_path_CXX"

# Set to yes if exported symbols are required.
always_export_symbols=$always_export_symbols_CXX

# The commands to list exported symbols.
export_symbols_cmds=$lt_export_symbols_cmds_CXX

# The commands to extract the exported symbol list from a shared archive.
extract_expsyms_cmds=$lt_extract_expsyms_cmds

# Symbols that should not be listed in the preloaded symbols.
exclude_expsyms=$lt_exclude_expsyms_CXX

# Symbols that must always be exported.
include_expsyms=$lt_include_expsyms_CXX

# ### END LIBTOOL TAG CONFIG: $tagname

__EOF__


else
  # If there is no Makefile yet, we rely on a make rule to execute
  # `config.status --recheck' to rerun these tests and create the
  # libtool script then.
  ltmain_in=`echo $ltmain | sed -e 's/\.sh$/.in/'`
  if test -f "$ltmain_in"; then
    test -f Makefile && make "$ltmain"
  fi
fi


ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu

CC=$lt_save_CC
LDCXX=$LD
LD=$lt_save_LD
GCC=$lt_save_GCC
with_gnu_ldcxx=$with_gnu_ld
with_gnu_ld=$lt_save_with_gnu_ld
lt_cv_path_LDCXX=$lt_cv_path_LD
lt_cv_path_LD=$lt_save_path_LD
lt_cv_prog_gnu_ldcxx=$lt_cv_prog_gnu_ld
lt_cv_prog_gnu_ld=$lt_save_with_gnu_ld

	else
	  tagname=""
	fi
	;;

      F77)
	if test -n "$F77" && test "X$F77" != "Xno"; then

ac_ext=f
ac_compile='$F77 -c $FFLAGS conftest.$ac_ext >&5'
ac_link='$F77 -o conftest$ac_exeext $FFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_f77_compiler_gnu


archive_cmds_need_lc_F77=no
allow_undefined_flag_F77=
always_export_symbols_F77=no
archive_expsym_cmds_F77=
export_dynamic_flag_spec_F77=
hardcode_direct_F77=no
hardcode_libdir_flag_spec_F77=
hardcode_libdir_flag_spec_ld_F77=
hardcode_libdir_separator_F77=
hardcode_minus_L_F77=no
hardcode_automatic_F77=no
module_cmds_F77=
module_expsym_cmds_F77=
link_all_deplibs_F77=unknown
old_archive_cmds_F77=$old_archive_cmds
no_undefined_flag_F77=
whole_archive_flag_spec_F77=
enable_shared_with_static_runtimes_F77=no

# Source file extension for f77 test sources.
ac_ext=f

# Object file extension for compiled f77 test sources.
objext=o
objext_F77=$objext

# Code to be used in simple compile tests
lt_simple_compile_test_code="      subroutine t\n      return\n      end\n"

# Code to be used in simple link tests
lt_simple_link_test_code="      program t\n      end\n"

# ltmain only uses $CC for tagged configurations so make sure $CC is set.

# If no C compiler was specified, use CC.
LTCC=${LTCC-"$CC"}

# If no C compiler flags were specified, use CFLAGS.
LTCFLAGS=${LTCFLAGS-"$CFLAGS"}

# Allow CC to be a program name with arguments.
compiler=$CC


# save warnings/boilerplate of simple test code
ac_outfile=conftest.$ac_objext
printf "$lt_simple_compile_test_code" >conftest.$ac_ext
eval "$ac_compile" 2>&1 >/dev/null | $SED '/^$/d; /^ *+/d' >conftest.err
_lt_compiler_boilerplate=`cat conftest.err`
$rm conftest*

ac_outfile=conftest.$ac_objext
printf "$lt_simple_link_test_code" >conftest.$ac_ext
eval "$ac_link" 2>&1 >/dev/null | $SED '/^$/d; /^ *+/d' >conftest.err
_lt_linker_boilerplate=`cat conftest.err`
$rm conftest*


# Allow CC to be a program name with arguments.
lt_save_CC="$CC"
CC=${F77-"f77"}
compiler=$CC
compiler_F77=$CC
for cc_temp in $compiler""; do
  case $cc_temp in
    compile | *[\\/]compile | ccache | *[\\/]ccache ) ;;
    distcc | *[\\/]distcc | purify | *[\\/]purify ) ;;
    \-*) ;;
    *) break;;
  esac
done
cc_basename=`$echo "X$cc_temp" | $Xsed -e 's%.*/%%' -e "s%^$host_alias-%%"`


echo "$as_me:$LINENO: checking if libtool supports shared libraries" >&5
echo $ECHO_N "checking if libtool supports shared libraries... $ECHO_C" >&6
echo "$as_me:$LINENO: result: $can_build_shared" >&5
echo "${ECHO_T}$can_build_shared" >&6

echo "$as_me:$LINENO: checking whether to build shared libraries" >&5
echo $ECHO_N "checking whether to build shared libraries... $ECHO_C" >&6
test "$can_build_shared" = "no" && enable_shared=no

# On AIX, shared libraries and static libraries use the same namespace, and
# are all built from PIC.
case $host_os in
aix3*)
  test "$enable_shared" = yes && enable_static=no
  if test -n "$RANLIB"; then
    archive_cmds="$archive_cmds~\$RANLIB \$lib"
    postinstall_cmds='$RANLIB $lib'
  fi
  ;;
aix4* | aix5*)
  if test "$host_cpu" != ia64 && test "$aix_use_runtimelinking" = no ; then
    test "$enable_shared" = yes && enable_static=no
  fi
  ;;
esac
echo "$as_me:$LINENO: result: $enable_shared" >&5
echo "${ECHO_T}$enable_shared" >&6

echo "$as_me:$LINENO: checking whether to build static libraries" >&5
echo $ECHO_N "checking whether to build static libraries... $ECHO_C" >&6
# Make sure either enable_shared or enable_static is yes.
test "$enable_shared" = yes || enable_static=yes
echo "$as_me:$LINENO: result: $enable_static" >&5
echo "${ECHO_T}$enable_static" >&6

GCC_F77="$G77"
LD_F77="$LD"

lt_prog_compiler_wl_F77=
lt_prog_compiler_pic_F77=
lt_prog_compiler_static_F77=

echo "$as_me:$LINENO: checking for $compiler option to produce PIC" >&5
echo $ECHO_N "checking for $compiler option to produce PIC... $ECHO_C" >&6

  if test "$GCC" = yes; then
    lt_prog_compiler_wl_F77='-Wl,'
    lt_prog_compiler_static_F77='-static'

    case $host_os in
      aix*)
      # All AIX code is PIC.
      if test "$host_cpu" = ia64; then
	# AIX 5 now supports IA64 processor
	lt_prog_compiler_static_F77='-Bstatic'
      fi
      ;;

    amigaos*)
      # FIXME: we need at least 68020 code to build shared libraries, but
      # adding the `-m68020' flag to GCC prevents building anything better,
      # like `-m68040'.
      lt_prog_compiler_pic_F77='-m68020 -resident32 -malways-restore-a4'
      ;;

    beos* | cygwin* | irix5* | irix6* | nonstopux* | osf3* | osf4* | osf5*)
      # PIC is the default for these OSes.
      ;;

    mingw* | pw32* | os2*)
      # This hack is so that the source file can tell whether it is being
      # built for inclusion in a dll (and should export symbols for example).
      lt_prog_compiler_pic_F77='-DDLL_EXPORT'
      ;;

    darwin* | rhapsody*)
      # PIC is the default on this platform
      # Common symbols not allowed in MH_DYLIB files
      lt_prog_compiler_pic_F77='-fno-common'
      ;;

    interix3*)
      # Interix 3.x gcc -fpic/-fPIC options generate broken code.
      # Instead, we relocate shared libraries at runtime.
      ;;

    msdosdjgpp*)
      # Just because we use GCC doesn't mean we suddenly get shared libraries
      # on systems that don't support them.
      lt_prog_compiler_can_build_shared_F77=no
      enable_shared=no
      ;;

    sysv4*MP*)
      if test -d /usr/nec; then
	lt_prog_compiler_pic_F77=-Kconform_pic
      fi
      ;;

    hpux*)
      # PIC is the default for IA64 HP-UX and 64-bit HP-UX, but
      # not for PA HP-UX.
      case $host_cpu in
      hppa*64*|ia64*)
	# +Z the default
	;;
      *)
	lt_prog_compiler_pic_F77='-fPIC'
	;;
      esac
      ;;

    *)
      lt_prog_compiler_pic_F77='-fPIC'
      ;;
    esac
  else
    # PORTME Check for flag to pass linker flags through the system compiler.
    case $host_os in
    aix*)
      lt_prog_compiler_wl_F77='-Wl,'
      if test "$host_cpu" = ia64; then
	# AIX 5 now supports IA64 processor
	lt_prog_compiler_static_F77='-Bstatic'
      else
	lt_prog_compiler_static_F77='-bnso -bI:/lib/syscalls.exp'
      fi
      ;;
      darwin*)
        # PIC is the default on this platform
        # Common symbols not allowed in MH_DYLIB files
       case $cc_basename in
         xlc*)
         lt_prog_compiler_pic_F77='-qnocommon'
         lt_prog_compiler_wl_F77='-Wl,'
         ;;
       esac
       ;;

    mingw* | pw32* | os2*)
      # This hack is so that the source file can tell whether it is being
      # built for inclusion in a dll (and should export symbols for example).
      lt_prog_compiler_pic_F77='-DDLL_EXPORT'
      ;;

    hpux9* | hpux10* | hpux11*)
      lt_prog_compiler_wl_F77='-Wl,'
      # PIC is the default for IA64 HP-UX and 64-bit HP-UX, but
      # not for PA HP-UX.
      case $host_cpu in
      hppa*64*|ia64*)
	# +Z the default
	;;
      *)
	lt_prog_compiler_pic_F77='+Z'
	;;
      esac
      # Is there a better lt_prog_compiler_static that works with the bundled CC?
      lt_prog_compiler_static_F77='${wl}-a ${wl}archive'
      ;;

    irix5* | irix6* | nonstopux*)
      lt_prog_compiler_wl_F77='-Wl,'
      # PIC (with -KPIC) is the default.
      lt_prog_compiler_static_F77='-non_shared'
      ;;

    newsos6)
      lt_prog_compiler_pic_F77='-KPIC'
      lt_prog_compiler_static_F77='-Bstatic'
      ;;

    linux*)
      case $cc_basename in
      icc* | ecc*)
	lt_prog_compiler_wl_F77='-Wl,'
	lt_prog_compiler_pic_F77='-KPIC'
	lt_prog_compiler_static_F77='-static'
        ;;
      pgcc* | pgf77* | pgf90* | pgf95*)
        # Portland Group compilers (*not* the Pentium gcc compiler,
	# which looks to be a dead project)
	lt_prog_compiler_wl_F77='-Wl,'
	lt_prog_compiler_pic_F77='-fpic'
	lt_prog_compiler_static_F77='-Bstatic'
        ;;
      ccc*)
        lt_prog_compiler_wl_F77='-Wl,'
        # All Alpha code is PIC.
        lt_prog_compiler_static_F77='-non_shared'
        ;;
      esac
      ;;

    osf3* | osf4* | osf5*)
      lt_prog_compiler_wl_F77='-Wl,'
      # All OSF/1 code is PIC.
      lt_prog_compiler_static_F77='-non_shared'
      ;;

    solaris*)
      lt_prog_compiler_pic_F77='-KPIC'
      lt_prog_compiler_static_F77='-Bstatic'
      case $cc_basename in
      f77* | f90* | f95*)
	lt_prog_compiler_wl_F77='-Qoption ld ';;
      *)
	lt_prog_compiler_wl_F77='-Wl,';;
      esac
      ;;

    sunos4*)
      lt_prog_compiler_wl_F77='-Qoption ld '
      lt_prog_compiler_pic_F77='-PIC'
      lt_prog_compiler_static_F77='-Bstatic'
      ;;

    sysv4 | sysv4.2uw2* | sysv4.3*)
      lt_prog_compiler_wl_F77='-Wl,'
      lt_prog_compiler_pic_F77='-KPIC'
      lt_prog_compiler_static_F77='-Bstatic'
      ;;

    sysv4*MP*)
      if test -d /usr/nec ;then
	lt_prog_compiler_pic_F77='-Kconform_pic'
	lt_prog_compiler_static_F77='-Bstatic'
      fi
      ;;

    sysv5* | unixware* | sco3.2v5* | sco5v6* | OpenUNIX*)
      lt_prog_compiler_wl_F77='-Wl,'
      lt_prog_compiler_pic_F77='-KPIC'
      lt_prog_compiler_static_F77='-Bstatic'
      ;;

    unicos*)
      lt_prog_compiler_wl_F77='-Wl,'
      lt_prog_compiler_can_build_shared_F77=no
      ;;

    uts4*)
      lt_prog_compiler_pic_F77='-pic'
      lt_prog_compiler_static_F77='-Bstatic'
      ;;

    *)
      lt_prog_compiler_can_build_shared_F77=no
      ;;
    esac
  fi

echo "$as_me:$LINENO: result: $lt_prog_compiler_pic_F77" >&5
echo "${ECHO_T}$lt_prog_compiler_pic_F77" >&6

#
# Check to make sure the PIC flag actually works.
#
if test -n "$lt_prog_compiler_pic_F77"; then

echo "$as_me:$LINENO: checking if $compiler PIC flag $lt_prog_compiler_pic_F77 works" >&5
echo $ECHO_N "checking if $compiler PIC flag $lt_prog_compiler_pic_F77 works... $ECHO_C" >&6
if test "${lt_prog_compiler_pic_works_F77+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  lt_prog_compiler_pic_works_F77=no
  ac_outfile=conftest.$ac_objext
   printf "$lt_simple_compile_test_code" > conftest.$ac_ext
   lt_compiler_flag="$lt_prog_compiler_pic_F77"
   # Insert the option either (1) after the last *FLAGS variable, or
   # (2) before a word containing "conftest.", or (3) at the end.
   # Note that $ac_compile itself does not contain backslashes and begins
   # with a dollar sign (not a hyphen), so the echo should work correctly.
   # The option is referenced via a variable to avoid confusing sed.
   lt_compile=`echo "$ac_compile" | $SED \
   -e 's:.*FLAGS}\{0,1\} :&$lt_compiler_flag :; t' \
   -e 's: [^ ]*conftest\.: $lt_compiler_flag&:; t' \
   -e 's:$: $lt_compiler_flag:'`
   (eval echo "\"\$as_me:23189: $lt_compile\"" >&5)
   (eval "$lt_compile" 2>conftest.err)
   ac_status=$?
   cat conftest.err >&5
   echo "$as_me:23193: \$? = $ac_status" >&5
   if (exit $ac_status) && test -s "$ac_outfile"; then
     # The compiler can only warn and ignore the option if not recognized
     # So say no if there are warnings other than the usual output.
     $echo "X$_lt_compiler_boilerplate" | $Xsed -e '/^$/d' >conftest.exp
     $SED '/^$/d; /^ *+/d' conftest.err >conftest.er2
     if test ! -s conftest.er2 || diff conftest.exp conftest.er2 >/dev/null; then
       lt_prog_compiler_pic_works_F77=yes
     fi
   fi
   $rm conftest*

fi
echo "$as_me:$LINENO: result: $lt_prog_compiler_pic_works_F77" >&5
echo "${ECHO_T}$lt_prog_compiler_pic_works_F77" >&6

if test x"$lt_prog_compiler_pic_works_F77" = xyes; then
    case $lt_prog_compiler_pic_F77 in
     "" | " "*) ;;
     *) lt_prog_compiler_pic_F77=" $lt_prog_compiler_pic_F77" ;;
     esac
else
    lt_prog_compiler_pic_F77=
     lt_prog_compiler_can_build_shared_F77=no
fi

fi
case $host_os in
  # For platforms which do not support PIC, -DPIC is meaningless:
  *djgpp*)
    lt_prog_compiler_pic_F77=
    ;;
  *)
    lt_prog_compiler_pic_F77="$lt_prog_compiler_pic_F77"
    ;;
esac

#
# Check to make sure the static flag actually works.
#
wl=$lt_prog_compiler_wl_F77 eval lt_tmp_static_flag=\"$lt_prog_compiler_static_F77\"
echo "$as_me:$LINENO: checking if $compiler static flag $lt_tmp_static_flag works" >&5
echo $ECHO_N "checking if $compiler static flag $lt_tmp_static_flag works... $ECHO_C" >&6
if test "${lt_prog_compiler_static_works_F77+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  lt_prog_compiler_static_works_F77=no
   save_LDFLAGS="$LDFLAGS"
   LDFLAGS="$LDFLAGS $lt_tmp_static_flag"
   printf "$lt_simple_link_test_code" > conftest.$ac_ext
   if (eval $ac_link 2>conftest.err) && test -s conftest$ac_exeext; then
     # The linker can only warn and ignore the option if not recognized
     # So say no if there are warnings
     if test -s conftest.err; then
       # Append any errors to the config.log.
       cat conftest.err 1>&5
       $echo "X$_lt_linker_boilerplate" | $Xsed -e '/^$/d' > conftest.exp
       $SED '/^$/d; /^ *+/d' conftest.err >conftest.er2
       if diff conftest.exp conftest.er2 >/dev/null; then
         lt_prog_compiler_static_works_F77=yes
       fi
     else
       lt_prog_compiler_static_works_F77=yes
     fi
   fi
   $rm conftest*
   LDFLAGS="$save_LDFLAGS"

fi
echo "$as_me:$LINENO: result: $lt_prog_compiler_static_works_F77" >&5
echo "${ECHO_T}$lt_prog_compiler_static_works_F77" >&6

if test x"$lt_prog_compiler_static_works_F77" = xyes; then
    :
else
    lt_prog_compiler_static_F77=
fi


echo "$as_me:$LINENO: checking if $compiler supports -c -o file.$ac_objext" >&5
echo $ECHO_N "checking if $compiler supports -c -o file.$ac_objext... $ECHO_C" >&6
if test "${lt_cv_prog_compiler_c_o_F77+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  lt_cv_prog_compiler_c_o_F77=no
   $rm -r conftest 2>/dev/null
   mkdir conftest
   cd conftest
   mkdir out
   printf "$lt_simple_compile_test_code" > conftest.$ac_ext

   lt_compiler_flag="-o out/conftest2.$ac_objext"
   # Insert the option either (1) after the last *FLAGS variable, or
   # (2) before a word containing "conftest.", or (3) at the end.
   # Note that $ac_compile itself does not contain backslashes and begins
   # with a dollar sign (not a hyphen), so the echo should work correctly.
   lt_compile=`echo "$ac_compile" | $SED \
   -e 's:.*FLAGS}\{0,1\} :&$lt_compiler_flag :; t' \
   -e 's: [^ ]*conftest\.: $lt_compiler_flag&:; t' \
   -e 's:$: $lt_compiler_flag:'`
   (eval echo "\"\$as_me:23293: $lt_compile\"" >&5)
   (eval "$lt_compile" 2>out/conftest.err)
   ac_status=$?
   cat out/conftest.err >&5
   echo "$as_me:23297: \$? = $ac_status" >&5
   if (exit $ac_status) && test -s out/conftest2.$ac_objext
   then
     # The compiler can only warn and ignore the option if not recognized
     # So say no if there are warnings
     $echo "X$_lt_compiler_boilerplate" | $Xsed -e '/^$/d' > out/conftest.exp
     $SED '/^$/d; /^ *+/d' out/conftest.err >out/conftest.er2
     if test ! -s out/conftest.er2 || diff out/conftest.exp out/conftest.er2 >/dev/null; then
       lt_cv_prog_compiler_c_o_F77=yes
     fi
   fi
   chmod u+w . 2>&5
   $rm conftest*
   # SGI C++ compiler will create directory out/ii_files/ for
   # template instantiation
   test -d out/ii_files && $rm out/ii_files/* && rmdir out/ii_files
   $rm out/* && rmdir out
   cd ..
   rmdir conftest
   $rm conftest*

fi
echo "$as_me:$LINENO: result: $lt_cv_prog_compiler_c_o_F77" >&5
echo "${ECHO_T}$lt_cv_prog_compiler_c_o_F77" >&6


hard_links="nottested"
if test "$lt_cv_prog_compiler_c_o_F77" = no && test "$need_locks" != no; then
  # do not overwrite the value of need_locks provided by the user
  echo "$as_me:$LINENO: checking if we can lock with hard links" >&5
echo $ECHO_N "checking if we can lock with hard links... $ECHO_C" >&6
  hard_links=yes
  $rm conftest*
  ln conftest.a conftest.b 2>/dev/null && hard_links=no
  touch conftest.a
  ln conftest.a conftest.b 2>&5 || hard_links=no
  ln conftest.a conftest.b 2>/dev/null && hard_links=no
  echo "$as_me:$LINENO: result: $hard_links" >&5
echo "${ECHO_T}$hard_links" >&6
  if test "$hard_links" = no; then
    { echo "$as_me:$LINENO: WARNING: \`$CC' does not support \`-c -o', so \`make -j' may be unsafe" >&5
echo "$as_me: WARNING: \`$CC' does not support \`-c -o', so \`make -j' may be unsafe" >&2;}
    need_locks=warn
  fi
else
  need_locks=no
fi

echo "$as_me:$LINENO: checking whether the $compiler linker ($LD) supports shared libraries" >&5
echo $ECHO_N "checking whether the $compiler linker ($LD) supports shared libraries... $ECHO_C" >&6

  runpath_var=
  allow_undefined_flag_F77=
  enable_shared_with_static_runtimes_F77=no
  archive_cmds_F77=
  archive_expsym_cmds_F77=
  old_archive_From_new_cmds_F77=
  old_archive_from_expsyms_cmds_F77=
  export_dynamic_flag_spec_F77=
  whole_archive_flag_spec_F77=
  thread_safe_flag_spec_F77=
  hardcode_libdir_flag_spec_F77=
  hardcode_libdir_flag_spec_ld_F77=
  hardcode_libdir_separator_F77=
  hardcode_direct_F77=no
  hardcode_minus_L_F77=no
  hardcode_shlibpath_var_F77=unsupported
  link_all_deplibs_F77=unknown
  hardcode_automatic_F77=no
  module_cmds_F77=
  module_expsym_cmds_F77=
  always_export_symbols_F77=no
  export_symbols_cmds_F77='$NM $libobjs $convenience | $global_symbol_pipe | $SED '\''s/.* //'\'' | sort | uniq > $export_symbols'
  # include_expsyms should be a list of space-separated symbols to be *always*
  # included in the symbol list
  include_expsyms_F77=
  # exclude_expsyms can be an extended regexp of symbols to exclude
  # it will be wrapped by ` (' and `)$', so one must not match beginning or
  # end of line.  Example: `a|bc|.*d.*' will exclude the symbols `a' and `bc',
  # as well as any symbol that contains `d'.
  exclude_expsyms_F77="_GLOBAL_OFFSET_TABLE_"
  # Although _GLOBAL_OFFSET_TABLE_ is a valid symbol C name, most a.out
  # platforms (ab)use it in PIC code, but their linkers get confused if
  # the symbol is explicitly referenced.  Since portable code cannot
  # rely on this symbol name, it's probably fine to never include it in
  # preloaded symbol tables.
  extract_expsyms_cmds=
  # Just being paranoid about ensuring that cc_basename is set.
  for cc_temp in $compiler""; do
  case $cc_temp in
    compile | *[\\/]compile | ccache | *[\\/]ccache ) ;;
    distcc | *[\\/]distcc | purify | *[\\/]purify ) ;;
    \-*) ;;
    *) break;;
  esac
done
cc_basename=`$echo "X$cc_temp" | $Xsed -e 's%.*/%%' -e "s%^$host_alias-%%"`

  case $host_os in
  cygwin* | mingw* | pw32*)
    # FIXME: the MSVC++ port hasn't been tested in a loooong time
    # When not using gcc, we currently assume that we are using
    # Microsoft Visual C++.
    if test "$GCC" != yes; then
      with_gnu_ld=no
    fi
    ;;
  interix*)
    # we just hope/assume this is gcc and not c89 (= MSVC++)
    with_gnu_ld=yes
    ;;
  openbsd*)
    with_gnu_ld=no
    ;;
  esac

  ld_shlibs_F77=yes
  if test "$with_gnu_ld" = yes; then
    # If archive_cmds runs LD, not CC, wlarc should be empty
    wlarc='${wl}'

    # Set some defaults for GNU ld with shared library support. These
    # are reset later if shared libraries are not supported. Putting them
    # here allows them to be overridden if necessary.
    runpath_var=LD_RUN_PATH
    hardcode_libdir_flag_spec_F77='${wl}--rpath ${wl}$libdir'
    export_dynamic_flag_spec_F77='${wl}--export-dynamic'
    # ancient GNU ld didn't support --whole-archive et. al.
    if $LD --help 2>&1 | grep 'no-whole-archive' > /dev/null; then
	whole_archive_flag_spec_F77="$wlarc"'--whole-archive$convenience '"$wlarc"'--no-whole-archive'
      else
  	whole_archive_flag_spec_F77=
    fi
    supports_anon_versioning=no
    case `$LD -v 2>/dev/null` in
      *\ [01].* | *\ 2.[0-9].* | *\ 2.10.*) ;; # catch versions < 2.11
      *\ 2.11.93.0.2\ *) supports_anon_versioning=yes ;; # RH7.3 ...
      *\ 2.11.92.0.12\ *) supports_anon_versioning=yes ;; # Mandrake 8.2 ...
      *\ 2.11.*) ;; # other 2.11 versions
      *) supports_anon_versioning=yes ;;
    esac

    # See if GNU ld supports shared libraries.
    case $host_os in
    aix3* | aix4* | aix5*)
      # On AIX/PPC, the GNU linker is very broken
      if test "$host_cpu" != ia64; then
	ld_shlibs_F77=no
	cat <&2

*** Warning: the GNU linker, at least up to release 2.9.1, is reported
*** to be unable to reliably create shared libraries on AIX.
*** Therefore, libtool is disabling shared libraries support.  If you
*** really care for shared libraries, you may want to modify your PATH
*** so that a non-GNU linker is found, and then restart.

EOF
      fi
      ;;

    amigaos*)
      archive_cmds_F77='$rm $output_objdir/a2ixlibrary.data~$echo "#define NAME $libname" > $output_objdir/a2ixlibrary.data~$echo "#define LIBRARY_ID 1" >> $output_objdir/a2ixlibrary.data~$echo "#define VERSION $major" >> $output_objdir/a2ixlibrary.data~$echo "#define REVISION $revision" >> $output_objdir/a2ixlibrary.data~$AR $AR_FLAGS $lib $libobjs~$RANLIB $lib~(cd $output_objdir && a2ixlibrary -32)'
      hardcode_libdir_flag_spec_F77='-L$libdir'
      hardcode_minus_L_F77=yes

      # Samuel A. Falvo II  reports
      # that the semantics of dynamic libraries on AmigaOS, at least up
      # to version 4, is to share data among multiple programs linked
      # with the same dynamic library.  Since this doesn't match the
      # behavior of shared libraries on other platforms, we can't use
      # them.
      ld_shlibs_F77=no
      ;;

    beos*)
      if $LD --help 2>&1 | grep ': supported targets:.* elf' > /dev/null; then
	allow_undefined_flag_F77=unsupported
	# Joseph Beckenbach  says some releases of gcc
	# support --undefined.  This deserves some investigation.  FIXME
	archive_cmds_F77='$CC -nostart $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib'
      else
	ld_shlibs_F77=no
      fi
      ;;

    cygwin* | mingw* | pw32*)
      # _LT_AC_TAGVAR(hardcode_libdir_flag_spec, F77) is actually meaningless,
      # as there is no search path for DLLs.
      hardcode_libdir_flag_spec_F77='-L$libdir'
      allow_undefined_flag_F77=unsupported
      always_export_symbols_F77=no
      enable_shared_with_static_runtimes_F77=yes
      export_symbols_cmds_F77='$NM $libobjs $convenience | $global_symbol_pipe | $SED -e '\''/^[BCDGRS] /s/.* \([^ ]*\)/\1 DATA/'\'' | $SED -e '\''/^[AITW] /s/.* //'\'' | sort | uniq > $export_symbols'

      if $LD --help 2>&1 | grep 'auto-import' > /dev/null; then
        archive_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags -o $output_objdir/$soname ${wl}--enable-auto-image-base -Xlinker --out-implib -Xlinker $lib'
	# If the export-symbols file already is a .def file (1st line
	# is EXPORTS), use it as is; otherwise, prepend...
	archive_expsym_cmds_F77='if test "x`$SED 1q $export_symbols`" = xEXPORTS; then
	  cp $export_symbols $output_objdir/$soname.def;
	else
	  echo EXPORTS > $output_objdir/$soname.def;
	  cat $export_symbols >> $output_objdir/$soname.def;
	fi~
	$CC -shared $output_objdir/$soname.def $libobjs $deplibs $compiler_flags -o $output_objdir/$soname ${wl}--enable-auto-image-base -Xlinker --out-implib -Xlinker $lib'
      else
	ld_shlibs_F77=no
      fi
      ;;

    interix3*)
      hardcode_direct_F77=no
      hardcode_shlibpath_var_F77=no
      hardcode_libdir_flag_spec_F77='${wl}-rpath,$libdir'
      export_dynamic_flag_spec_F77='${wl}-E'
      # Hack: On Interix 3.x, we cannot compile PIC because of a broken gcc.
      # Instead, shared libraries are loaded at an image base (0x10000000 by
      # default) and relocated if they conflict, which is a slow very memory
      # consuming and fragmenting process.  To avoid this, we pick a random,
      # 256 KiB-aligned image base between 0x50000000 and 0x6FFC0000 at link
      # time.  Moving up from 0x10000000 also allows more sbrk(2) space.
      archive_cmds_F77='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags ${wl}-h,$soname ${wl}--image-base,`expr ${RANDOM-$$} % 4096 / 2 \* 262144 + 1342177280` -o $lib'
      archive_expsym_cmds_F77='sed "s,^,_," $export_symbols >$output_objdir/$soname.expsym~$CC -shared $pic_flag $libobjs $deplibs $compiler_flags ${wl}-h,$soname ${wl}--retain-symbols-file,$output_objdir/$soname.expsym ${wl}--image-base,`expr ${RANDOM-$$} % 4096 / 2 \* 262144 + 1342177280` -o $lib'
      ;;

    linux*)
      if $LD --help 2>&1 | grep ': supported targets:.* elf' > /dev/null; then
	tmp_addflag=
	case $cc_basename,$host_cpu in
	pgcc*)				# Portland Group C compiler
	  whole_archive_flag_spec_F77='${wl}--whole-archive`for conv in $convenience\"\"; do test  -n \"$conv\" && new_convenience=\"$new_convenience,$conv\"; done; $echo \"$new_convenience\"` ${wl}--no-whole-archive'
	  tmp_addflag=' $pic_flag'
	  ;;
	pgf77* | pgf90* | pgf95*)	# Portland Group f77 and f90 compilers
	  whole_archive_flag_spec_F77='${wl}--whole-archive`for conv in $convenience\"\"; do test  -n \"$conv\" && new_convenience=\"$new_convenience,$conv\"; done; $echo \"$new_convenience\"` ${wl}--no-whole-archive'
	  tmp_addflag=' $pic_flag -Mnomain' ;;
	ecc*,ia64* | icc*,ia64*)		# Intel C compiler on ia64
	  tmp_addflag=' -i_dynamic' ;;
	efc*,ia64* | ifort*,ia64*)	# Intel Fortran compiler on ia64
	  tmp_addflag=' -i_dynamic -nofor_main' ;;
	ifc* | ifort*)			# Intel Fortran compiler
	  tmp_addflag=' -nofor_main' ;;
	esac
	archive_cmds_F77='$CC -shared'"$tmp_addflag"' $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib'

	if test $supports_anon_versioning = yes; then
	  archive_expsym_cmds_F77='$echo "{ global:" > $output_objdir/$libname.ver~
  cat $export_symbols | sed -e "s/\(.*\)/\1;/" >> $output_objdir/$libname.ver~
  $echo "local: *; };" >> $output_objdir/$libname.ver~
	  $CC -shared'"$tmp_addflag"' $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-version-script ${wl}$output_objdir/$libname.ver -o $lib'
	fi
      else
	ld_shlibs_F77=no
      fi
      ;;

    netbsd*)
      if echo __ELF__ | $CC -E - | grep __ELF__ >/dev/null; then
	archive_cmds_F77='$LD -Bshareable $libobjs $deplibs $linker_flags -o $lib'
	wlarc=
      else
	archive_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib'
	archive_expsym_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-retain-symbols-file $wl$export_symbols -o $lib'
      fi
      ;;

    solaris*)
      if $LD -v 2>&1 | grep 'BFD 2\.8' > /dev/null; then
	ld_shlibs_F77=no
	cat <&2

*** Warning: The releases 2.8.* of the GNU linker cannot reliably
*** create shared libraries on Solaris systems.  Therefore, libtool
*** is disabling shared libraries support.  We urge you to upgrade GNU
*** binutils to release 2.9.1 or newer.  Another option is to modify
*** your PATH or compiler configuration so that the native linker is
*** used, and then restart.

EOF
      elif $LD --help 2>&1 | grep ': supported targets:.* elf' > /dev/null; then
	archive_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib'
	archive_expsym_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-retain-symbols-file $wl$export_symbols -o $lib'
      else
	ld_shlibs_F77=no
      fi
      ;;

    sysv5* | sco3.2v5* | sco5v6* | unixware* | OpenUNIX*)
      case `$LD -v 2>&1` in
        *\ [01].* | *\ 2.[0-9].* | *\ 2.1[0-5].*)
	ld_shlibs_F77=no
	cat <<_LT_EOF 1>&2

*** Warning: Releases of the GNU linker prior to 2.16.91.0.3 can not
*** reliably create shared libraries on SCO systems.  Therefore, libtool
*** is disabling shared libraries support.  We urge you to upgrade GNU
*** binutils to release 2.16.91.0.3 or newer.  Another option is to modify
*** your PATH or compiler configuration so that the native linker is
*** used, and then restart.

_LT_EOF
	;;
	*)
	  if $LD --help 2>&1 | grep ': supported targets:.* elf' > /dev/null; then
	    hardcode_libdir_flag_spec_F77='`test -z "$SCOABSPATH" && echo ${wl}-rpath,$libdir`'
	    archive_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname,\${SCOABSPATH:+${install_libdir}/}$soname -o $lib'
	    archive_expsym_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname,\${SCOABSPATH:+${install_libdir}/}$soname,-retain-symbols-file,$export_symbols -o $lib'
	  else
	    ld_shlibs_F77=no
	  fi
	;;
      esac
      ;;

    sunos4*)
      archive_cmds_F77='$LD -assert pure-text -Bshareable -o $lib $libobjs $deplibs $linker_flags'
      wlarc=
      hardcode_direct_F77=yes
      hardcode_shlibpath_var_F77=no
      ;;

    *)
      if $LD --help 2>&1 | grep ': supported targets:.* elf' > /dev/null; then
	archive_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib'
	archive_expsym_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-retain-symbols-file $wl$export_symbols -o $lib'
      else
	ld_shlibs_F77=no
      fi
      ;;
    esac

    if test "$ld_shlibs_F77" = no; then
      runpath_var=
      hardcode_libdir_flag_spec_F77=
      export_dynamic_flag_spec_F77=
      whole_archive_flag_spec_F77=
    fi
  else
    # PORTME fill in a description of your system's linker (not GNU ld)
    case $host_os in
    aix3*)
      allow_undefined_flag_F77=unsupported
      always_export_symbols_F77=yes
      archive_expsym_cmds_F77='$LD -o $output_objdir/$soname $libobjs $deplibs $linker_flags -bE:$export_symbols -T512 -H512 -bM:SRE~$AR $AR_FLAGS $lib $output_objdir/$soname'
      # Note: this linker hardcodes the directories in LIBPATH if there
      # are no directories specified by -L.
      hardcode_minus_L_F77=yes
      if test "$GCC" = yes && test -z "$lt_prog_compiler_static"; then
	# Neither direct hardcoding nor static linking is supported with a
	# broken collect2.
	hardcode_direct_F77=unsupported
      fi
      ;;

    aix4* | aix5*)
      if test "$host_cpu" = ia64; then
	# On IA64, the linker does run time linking by default, so we don't
	# have to do anything special.
	aix_use_runtimelinking=no
	exp_sym_flag='-Bexport'
	no_entry_flag=""
      else
	# If we're using GNU nm, then we don't want the "-C" option.
	# -C means demangle to AIX nm, but means don't demangle with GNU nm
	if $NM -V 2>&1 | grep 'GNU' > /dev/null; then
	  export_symbols_cmds_F77='$NM -Bpg $libobjs $convenience | awk '\''{ if (((\$2 == "T") || (\$2 == "D") || (\$2 == "B")) && (substr(\$3,1,1) != ".")) { print \$3 } }'\'' | sort -u > $export_symbols'
	else
	  export_symbols_cmds_F77='$NM -BCpg $libobjs $convenience | awk '\''{ if (((\$2 == "T") || (\$2 == "D") || (\$2 == "B")) && (substr(\$3,1,1) != ".")) { print \$3 } }'\'' | sort -u > $export_symbols'
	fi
	aix_use_runtimelinking=no

	# Test if we are trying to use run time linking or normal
	# AIX style linking. If -brtl is somewhere in LDFLAGS, we
	# need to do runtime linking.
	case $host_os in aix4.[23]|aix4.[23].*|aix5*)
	  for ld_flag in $LDFLAGS; do
  	  if (test $ld_flag = "-brtl" || test $ld_flag = "-Wl,-brtl"); then
  	    aix_use_runtimelinking=yes
  	    break
  	  fi
	  done
	  ;;
	esac

	exp_sym_flag='-bexport'
	no_entry_flag='-bnoentry'
      fi

      # When large executables or shared objects are built, AIX ld can
      # have problems creating the table of contents.  If linking a library
      # or program results in "error TOC overflow" add -mminimal-toc to
      # CXXFLAGS/CFLAGS for g++/gcc.  In the cases where that is not
      # enough to fix the problem, add -Wl,-bbigtoc to LDFLAGS.

      archive_cmds_F77=''
      hardcode_direct_F77=yes
      hardcode_libdir_separator_F77=':'
      link_all_deplibs_F77=yes

      if test "$GCC" = yes; then
	case $host_os in aix4.[012]|aix4.[012].*)
	# We only want to do this on AIX 4.2 and lower, the check
	# below for broken collect2 doesn't work under 4.3+
	  collect2name=`${CC} -print-prog-name=collect2`
	  if test -f "$collect2name" && \
  	   strings "$collect2name" | grep resolve_lib_name >/dev/null
	  then
  	  # We have reworked collect2
  	  hardcode_direct_F77=yes
	  else
  	  # We have old collect2
  	  hardcode_direct_F77=unsupported
  	  # It fails to find uninstalled libraries when the uninstalled
  	  # path is not listed in the libpath.  Setting hardcode_minus_L
  	  # to unsupported forces relinking
  	  hardcode_minus_L_F77=yes
  	  hardcode_libdir_flag_spec_F77='-L$libdir'
  	  hardcode_libdir_separator_F77=
	  fi
	  ;;
	esac
	shared_flag='-shared'
	if test "$aix_use_runtimelinking" = yes; then
	  shared_flag="$shared_flag "'${wl}-G'
	fi
      else
	# not using gcc
	if test "$host_cpu" = ia64; then
  	# VisualAge C++, Version 5.5 for AIX 5L for IA-64, Beta 3 Release
  	# chokes on -Wl,-G. The following line is correct:
	  shared_flag='-G'
	else
	  if test "$aix_use_runtimelinking" = yes; then
	    shared_flag='${wl}-G'
	  else
	    shared_flag='${wl}-bM:SRE'
	  fi
	fi
      fi

      # It seems that -bexpall does not export symbols beginning with
      # underscore (_), so it is better to generate a list of symbols to export.
      always_export_symbols_F77=yes
      if test "$aix_use_runtimelinking" = yes; then
	# Warning - without using the other runtime loading flags (-brtl),
	# -berok will link without error, but may produce a broken library.
	allow_undefined_flag_F77='-berok'
       # Determine the default libpath from the value encoded in an empty executable.
       cat >conftest.$ac_ext <<_ACEOF
      program main

      end
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_f77_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then

aix_libpath=`dump -H conftest$ac_exeext 2>/dev/null | $SED -n -e '/Import File Strings/,/^$/ { /^0/ { s/^0  *\(.*\)$/\1/; p; }
}'`
# Check for a 64-bit object if we didn't find anything.
if test -z "$aix_libpath"; then aix_libpath=`dump -HX64 conftest$ac_exeext 2>/dev/null | $SED -n -e '/Import File Strings/,/^$/ { /^0/ { s/^0  *\(.*\)$/\1/; p; }
}'`; fi
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
if test -z "$aix_libpath"; then aix_libpath="/usr/lib:/lib"; fi

       hardcode_libdir_flag_spec_F77='${wl}-blibpath:$libdir:'"$aix_libpath"
	archive_expsym_cmds_F77="\$CC"' -o $output_objdir/$soname $libobjs $deplibs '"\${wl}$no_entry_flag"' $compiler_flags `if test "x${allow_undefined_flag}" != "x"; then echo "${wl}${allow_undefined_flag}"; else :; fi` '"\${wl}$exp_sym_flag:\$export_symbols $shared_flag"
       else
	if test "$host_cpu" = ia64; then
	  hardcode_libdir_flag_spec_F77='${wl}-R $libdir:/usr/lib:/lib'
	  allow_undefined_flag_F77="-z nodefs"
	  archive_expsym_cmds_F77="\$CC $shared_flag"' -o $output_objdir/$soname $libobjs $deplibs '"\${wl}$no_entry_flag"' $compiler_flags ${wl}${allow_undefined_flag} '"\${wl}$exp_sym_flag:\$export_symbols"
	else
	 # Determine the default libpath from the value encoded in an empty executable.
	 cat >conftest.$ac_ext <<_ACEOF
      program main

      end
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_f77_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then

aix_libpath=`dump -H conftest$ac_exeext 2>/dev/null | $SED -n -e '/Import File Strings/,/^$/ { /^0/ { s/^0  *\(.*\)$/\1/; p; }
}'`
# Check for a 64-bit object if we didn't find anything.
if test -z "$aix_libpath"; then aix_libpath=`dump -HX64 conftest$ac_exeext 2>/dev/null | $SED -n -e '/Import File Strings/,/^$/ { /^0/ { s/^0  *\(.*\)$/\1/; p; }
}'`; fi
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
if test -z "$aix_libpath"; then aix_libpath="/usr/lib:/lib"; fi

	 hardcode_libdir_flag_spec_F77='${wl}-blibpath:$libdir:'"$aix_libpath"
	  # Warning - without using the other run time loading flags,
	  # -berok will link without error, but may produce a broken library.
	  no_undefined_flag_F77=' ${wl}-bernotok'
	  allow_undefined_flag_F77=' ${wl}-berok'
	  # Exported symbols can be pulled into shared objects from archives
	  whole_archive_flag_spec_F77='$convenience'
	  archive_cmds_need_lc_F77=yes
	  # This is similar to how AIX traditionally builds its shared libraries.
	  archive_expsym_cmds_F77="\$CC $shared_flag"' -o $output_objdir/$soname $libobjs $deplibs ${wl}-bnoentry $compiler_flags ${wl}-bE:$export_symbols${allow_undefined_flag}~$AR $AR_FLAGS $output_objdir/$libname$release.a $output_objdir/$soname'
	fi
      fi
      ;;

    amigaos*)
      archive_cmds_F77='$rm $output_objdir/a2ixlibrary.data~$echo "#define NAME $libname" > $output_objdir/a2ixlibrary.data~$echo "#define LIBRARY_ID 1" >> $output_objdir/a2ixlibrary.data~$echo "#define VERSION $major" >> $output_objdir/a2ixlibrary.data~$echo "#define REVISION $revision" >> $output_objdir/a2ixlibrary.data~$AR $AR_FLAGS $lib $libobjs~$RANLIB $lib~(cd $output_objdir && a2ixlibrary -32)'
      hardcode_libdir_flag_spec_F77='-L$libdir'
      hardcode_minus_L_F77=yes
      # see comment about different semantics on the GNU ld section
      ld_shlibs_F77=no
      ;;

    bsdi[45]*)
      export_dynamic_flag_spec_F77=-rdynamic
      ;;

    cygwin* | mingw* | pw32*)
      # When not using gcc, we currently assume that we are using
      # Microsoft Visual C++.
      # hardcode_libdir_flag_spec is actually meaningless, as there is
      # no search path for DLLs.
      hardcode_libdir_flag_spec_F77=' '
      allow_undefined_flag_F77=unsupported
      # Tell ltmain to make .lib files, not .a files.
      libext=lib
      # Tell ltmain to make .dll files, not .so files.
      shrext_cmds=".dll"
      # FIXME: Setting linknames here is a bad hack.
      archive_cmds_F77='$CC -o $lib $libobjs $compiler_flags `echo "$deplibs" | $SED -e '\''s/ -lc$//'\''` -link -dll~linknames='
      # The linker will automatically build a .lib file if we build a DLL.
      old_archive_From_new_cmds_F77='true'
      # FIXME: Should let the user specify the lib program.
      old_archive_cmds_F77='lib /OUT:$oldlib$oldobjs$old_deplibs'
      fix_srcfile_path_F77='`cygpath -w "$srcfile"`'
      enable_shared_with_static_runtimes_F77=yes
      ;;

    darwin* | rhapsody*)
      case $host_os in
        rhapsody* | darwin1.[012])
         allow_undefined_flag_F77='${wl}-undefined ${wl}suppress'
         ;;
       *) # Darwin 1.3 on
         if test -z ${MACOSX_DEPLOYMENT_TARGET} ; then
           allow_undefined_flag_F77='${wl}-flat_namespace ${wl}-undefined ${wl}suppress'
         else
           case ${MACOSX_DEPLOYMENT_TARGET} in
             10.[012])
               allow_undefined_flag_F77='${wl}-flat_namespace ${wl}-undefined ${wl}suppress'
               ;;
             10.*)
               allow_undefined_flag_F77='${wl}-undefined ${wl}dynamic_lookup'
               ;;
           esac
         fi
         ;;
      esac
      archive_cmds_need_lc_F77=no
      hardcode_direct_F77=no
      hardcode_automatic_F77=yes
      hardcode_shlibpath_var_F77=unsupported
      whole_archive_flag_spec_F77=''
      link_all_deplibs_F77=yes
    if test "$GCC" = yes ; then
    	output_verbose_link_cmd='echo'
        archive_cmds_F77='$CC -dynamiclib $allow_undefined_flag -o $lib $libobjs $deplibs $compiler_flags -install_name $rpath/$soname $verstring'
      module_cmds_F77='$CC $allow_undefined_flag -o $lib -bundle $libobjs $deplibs$compiler_flags'
      # Don't fix this by using the ld -exported_symbols_list flag, it doesn't exist in older darwin lds
      archive_expsym_cmds_F77='sed -e "s,#.*,," -e "s,^[    ]*,," -e "s,^\(..*\),_&," < $export_symbols > $output_objdir/${libname}-symbols.expsym~$CC -dynamiclib $allow_undefined_flag -o $lib $libobjs $deplibs $compiler_flags -install_name $rpath/$soname $verstring~nmedit -s $output_objdir/${libname}-symbols.expsym ${lib}'
      module_expsym_cmds_F77='sed -e "s,#.*,," -e "s,^[    ]*,," -e "s,^\(..*\),_&," < $export_symbols > $output_objdir/${libname}-symbols.expsym~$CC $allow_undefined_flag  -o $lib -bundle $libobjs $deplibs$compiler_flags~nmedit -s $output_objdir/${libname}-symbols.expsym ${lib}'
    else
      case $cc_basename in
        xlc*)
         output_verbose_link_cmd='echo'
         archive_cmds_F77='$CC -qmkshrobj $allow_undefined_flag -o $lib $libobjs $deplibs $compiler_flags ${wl}-install_name ${wl}`echo $rpath/$soname` $verstring'
         module_cmds_F77='$CC $allow_undefined_flag -o $lib -bundle $libobjs $deplibs$compiler_flags'
          # Don't fix this by using the ld -exported_symbols_list flag, it doesn't exist in older darwin lds
         archive_expsym_cmds_F77='sed -e "s,#.*,," -e "s,^[    ]*,," -e "s,^\(..*\),_&," < $export_symbols > $output_objdir/${libname}-symbols.expsym~$CC -qmkshrobj $allow_undefined_flag -o $lib $libobjs $deplibs $compiler_flags ${wl}-install_name ${wl}$rpath/$soname $verstring~nmedit -s $output_objdir/${libname}-symbols.expsym ${lib}'
          module_expsym_cmds_F77='sed -e "s,#.*,," -e "s,^[    ]*,," -e "s,^\(..*\),_&," < $export_symbols > $output_objdir/${libname}-symbols.expsym~$CC $allow_undefined_flag  -o $lib -bundle $libobjs $deplibs$compiler_flags~nmedit -s $output_objdir/${libname}-symbols.expsym ${lib}'
          ;;
       *)
         ld_shlibs_F77=no
          ;;
      esac
    fi
      ;;

    dgux*)
      archive_cmds_F77='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags'
      hardcode_libdir_flag_spec_F77='-L$libdir'
      hardcode_shlibpath_var_F77=no
      ;;

    freebsd1*)
      ld_shlibs_F77=no
      ;;

    # FreeBSD 2.2.[012] allows us to include c++rt0.o to get C++ constructor
    # support.  Future versions do this automatically, but an explicit c++rt0.o
    # does not break anything, and helps significantly (at the cost of a little
    # extra space).
    freebsd2.2*)
      archive_cmds_F77='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags /usr/lib/c++rt0.o'
      hardcode_libdir_flag_spec_F77='-R$libdir'
      hardcode_direct_F77=yes
      hardcode_shlibpath_var_F77=no
      ;;

    # Unfortunately, older versions of FreeBSD 2 do not have this feature.
    freebsd2*)
      archive_cmds_F77='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags'
      hardcode_direct_F77=yes
      hardcode_minus_L_F77=yes
      hardcode_shlibpath_var_F77=no
      ;;

    # FreeBSD 3 and greater uses gcc -shared to do shared libraries.
    freebsd* | kfreebsd*-gnu | dragonfly*)
      archive_cmds_F77='$CC -shared -o $lib $libobjs $deplibs $compiler_flags'
      hardcode_libdir_flag_spec_F77='-R$libdir'
      hardcode_direct_F77=yes
      hardcode_shlibpath_var_F77=no
      ;;

    hpux9*)
      if test "$GCC" = yes; then
	archive_cmds_F77='$rm $output_objdir/$soname~$CC -shared -fPIC ${wl}+b ${wl}$install_libdir -o $output_objdir/$soname $libobjs $deplibs $compiler_flags~test $output_objdir/$soname = $lib || mv $output_objdir/$soname $lib'
      else
	archive_cmds_F77='$rm $output_objdir/$soname~$LD -b +b $install_libdir -o $output_objdir/$soname $libobjs $deplibs $linker_flags~test $output_objdir/$soname = $lib || mv $output_objdir/$soname $lib'
      fi
      hardcode_libdir_flag_spec_F77='${wl}+b ${wl}$libdir'
      hardcode_libdir_separator_F77=:
      hardcode_direct_F77=yes

      # hardcode_minus_L: Not really in the search PATH,
      # but as the default location of the library.
      hardcode_minus_L_F77=yes
      export_dynamic_flag_spec_F77='${wl}-E'
      ;;

    hpux10*)
      if test "$GCC" = yes -a "$with_gnu_ld" = no; then
	archive_cmds_F77='$CC -shared -fPIC ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $libobjs $deplibs $compiler_flags'
      else
	archive_cmds_F77='$LD -b +h $soname +b $install_libdir -o $lib $libobjs $deplibs $linker_flags'
      fi
      if test "$with_gnu_ld" = no; then
	hardcode_libdir_flag_spec_F77='${wl}+b ${wl}$libdir'
	hardcode_libdir_separator_F77=:

	hardcode_direct_F77=yes
	export_dynamic_flag_spec_F77='${wl}-E'

	# hardcode_minus_L: Not really in the search PATH,
	# but as the default location of the library.
	hardcode_minus_L_F77=yes
      fi
      ;;

    hpux11*)
      if test "$GCC" = yes -a "$with_gnu_ld" = no; then
	case $host_cpu in
	hppa*64*)
	  archive_cmds_F77='$CC -shared ${wl}+h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags'
	  ;;
	ia64*)
	  archive_cmds_F77='$CC -shared ${wl}+h ${wl}$soname ${wl}+nodefaultrpath -o $lib $libobjs $deplibs $compiler_flags'
	  ;;
	*)
	  archive_cmds_F77='$CC -shared -fPIC ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $libobjs $deplibs $compiler_flags'
	  ;;
	esac
      else
	case $host_cpu in
	hppa*64*)
	  archive_cmds_F77='$CC -b ${wl}+h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags'
	  ;;
	ia64*)
	  archive_cmds_F77='$CC -b ${wl}+h ${wl}$soname ${wl}+nodefaultrpath -o $lib $libobjs $deplibs $compiler_flags'
	  ;;
	*)
	  archive_cmds_F77='$CC -b ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $libobjs $deplibs $compiler_flags'
	  ;;
	esac
      fi
      if test "$with_gnu_ld" = no; then
	hardcode_libdir_flag_spec_F77='${wl}+b ${wl}$libdir'
	hardcode_libdir_separator_F77=:

	case $host_cpu in
	hppa*64*|ia64*)
	  hardcode_libdir_flag_spec_ld_F77='+b $libdir'
	  hardcode_direct_F77=no
	  hardcode_shlibpath_var_F77=no
	  ;;
	*)
	  hardcode_direct_F77=yes
	  export_dynamic_flag_spec_F77='${wl}-E'

	  # hardcode_minus_L: Not really in the search PATH,
	  # but as the default location of the library.
	  hardcode_minus_L_F77=yes
	  ;;
	esac
      fi
      ;;

    irix5* | irix6* | nonstopux*)
      if test "$GCC" = yes; then
	archive_cmds_F77='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && echo ${wl}-set_version ${wl}$verstring` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib'
      else
	archive_cmds_F77='$LD -shared $libobjs $deplibs $linker_flags -soname $soname `test -n "$verstring" && echo -set_version $verstring` -update_registry ${output_objdir}/so_locations -o $lib'
	hardcode_libdir_flag_spec_ld_F77='-rpath $libdir'
      fi
      hardcode_libdir_flag_spec_F77='${wl}-rpath ${wl}$libdir'
      hardcode_libdir_separator_F77=:
      link_all_deplibs_F77=yes
      ;;

    netbsd*)
      if echo __ELF__ | $CC -E - | grep __ELF__ >/dev/null; then
	archive_cmds_F77='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags'  # a.out
      else
	archive_cmds_F77='$LD -shared -o $lib $libobjs $deplibs $linker_flags'      # ELF
      fi
      hardcode_libdir_flag_spec_F77='-R$libdir'
      hardcode_direct_F77=yes
      hardcode_shlibpath_var_F77=no
      ;;

    newsos6)
      archive_cmds_F77='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags'
      hardcode_direct_F77=yes
      hardcode_libdir_flag_spec_F77='${wl}-rpath ${wl}$libdir'
      hardcode_libdir_separator_F77=:
      hardcode_shlibpath_var_F77=no
      ;;

    openbsd*)
      hardcode_direct_F77=yes
      hardcode_shlibpath_var_F77=no
      if test -z "`echo __ELF__ | $CC -E - | grep __ELF__`" || test "$host_os-$host_cpu" = "openbsd2.8-powerpc"; then
	archive_cmds_F77='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags'
	archive_expsym_cmds_F77='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags ${wl}-retain-symbols-file,$export_symbols'
	hardcode_libdir_flag_spec_F77='${wl}-rpath,$libdir'
	export_dynamic_flag_spec_F77='${wl}-E'
      else
       case $host_os in
	 openbsd[01].* | openbsd2.[0-7] | openbsd2.[0-7].*)
	   archive_cmds_F77='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags'
	   hardcode_libdir_flag_spec_F77='-R$libdir'
	   ;;
	 *)
	   archive_cmds_F77='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags'
	   hardcode_libdir_flag_spec_F77='${wl}-rpath,$libdir'
	   ;;
       esac
      fi
      ;;

    os2*)
      hardcode_libdir_flag_spec_F77='-L$libdir'
      hardcode_minus_L_F77=yes
      allow_undefined_flag_F77=unsupported
      archive_cmds_F77='$echo "LIBRARY $libname INITINSTANCE" > $output_objdir/$libname.def~$echo "DESCRIPTION \"$libname\"" >> $output_objdir/$libname.def~$echo DATA >> $output_objdir/$libname.def~$echo " SINGLE NONSHARED" >> $output_objdir/$libname.def~$echo EXPORTS >> $output_objdir/$libname.def~emxexp $libobjs >> $output_objdir/$libname.def~$CC -Zdll -Zcrtdll -o $lib $libobjs $deplibs $compiler_flags $output_objdir/$libname.def'
      old_archive_From_new_cmds_F77='emximp -o $output_objdir/$libname.a $output_objdir/$libname.def'
      ;;

    osf3*)
      if test "$GCC" = yes; then
	allow_undefined_flag_F77=' ${wl}-expect_unresolved ${wl}\*'
	archive_cmds_F77='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && echo ${wl}-set_version ${wl}$verstring` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib'
      else
	allow_undefined_flag_F77=' -expect_unresolved \*'
	archive_cmds_F77='$LD -shared${allow_undefined_flag} $libobjs $deplibs $linker_flags -soname $soname `test -n "$verstring" && echo -set_version $verstring` -update_registry ${output_objdir}/so_locations -o $lib'
      fi
      hardcode_libdir_flag_spec_F77='${wl}-rpath ${wl}$libdir'
      hardcode_libdir_separator_F77=:
      ;;

    osf4* | osf5*)	# as osf3* with the addition of -msym flag
      if test "$GCC" = yes; then
	allow_undefined_flag_F77=' ${wl}-expect_unresolved ${wl}\*'
	archive_cmds_F77='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags ${wl}-msym ${wl}-soname ${wl}$soname `test -n "$verstring" && echo ${wl}-set_version ${wl}$verstring` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib'
	hardcode_libdir_flag_spec_F77='${wl}-rpath ${wl}$libdir'
      else
	allow_undefined_flag_F77=' -expect_unresolved \*'
	archive_cmds_F77='$LD -shared${allow_undefined_flag} $libobjs $deplibs $linker_flags -msym -soname $soname `test -n "$verstring" && echo -set_version $verstring` -update_registry ${output_objdir}/so_locations -o $lib'
	archive_expsym_cmds_F77='for i in `cat $export_symbols`; do printf "%s %s\\n" -exported_symbol "\$i" >> $lib.exp; done; echo "-hidden">> $lib.exp~
	$LD -shared${allow_undefined_flag} -input $lib.exp $linker_flags $libobjs $deplibs -soname $soname `test -n "$verstring" && echo -set_version $verstring` -update_registry ${output_objdir}/so_locations -o $lib~$rm $lib.exp'

	# Both c and cxx compiler support -rpath directly
	hardcode_libdir_flag_spec_F77='-rpath $libdir'
      fi
      hardcode_libdir_separator_F77=:
      ;;

    solaris*)
      no_undefined_flag_F77=' -z text'
      if test "$GCC" = yes; then
	wlarc='${wl}'
	archive_cmds_F77='$CC -shared ${wl}-h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags'
	archive_expsym_cmds_F77='$echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~$echo "local: *; };" >> $lib.exp~
	  $CC -shared ${wl}-M ${wl}$lib.exp ${wl}-h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags~$rm $lib.exp'
      else
	wlarc=''
	archive_cmds_F77='$LD -G${allow_undefined_flag} -h $soname -o $lib $libobjs $deplibs $linker_flags'
	archive_expsym_cmds_F77='$echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~$echo "local: *; };" >> $lib.exp~
  	$LD -G${allow_undefined_flag} -M $lib.exp -h $soname -o $lib $libobjs $deplibs $linker_flags~$rm $lib.exp'
      fi
      hardcode_libdir_flag_spec_F77='-R$libdir'
      hardcode_shlibpath_var_F77=no
      case $host_os in
      solaris2.[0-5] | solaris2.[0-5].*) ;;
      *)
 	# The compiler driver will combine linker options so we
 	# cannot just pass the convience library names through
 	# without $wl, iff we do not link with $LD.
 	# Luckily, gcc supports the same syntax we need for Sun Studio.
 	# Supported since Solaris 2.6 (maybe 2.5.1?)
 	case $wlarc in
 	'')
 	  whole_archive_flag_spec_F77='-z allextract$convenience -z defaultextract' ;;
 	*)
 	  whole_archive_flag_spec_F77='${wl}-z ${wl}allextract`for conv in $convenience\"\"; do test -n \"$conv\" && new_convenience=\"$new_convenience,$conv\"; done; $echo \"$new_convenience\"` ${wl}-z ${wl}defaultextract' ;;
 	esac ;;
      esac
      link_all_deplibs_F77=yes
      ;;

    sunos4*)
      if test "x$host_vendor" = xsequent; then
	# Use $CC to link under sequent, because it throws in some extra .o
	# files that make .init and .fini sections work.
	archive_cmds_F77='$CC -G ${wl}-h $soname -o $lib $libobjs $deplibs $compiler_flags'
      else
	archive_cmds_F77='$LD -assert pure-text -Bstatic -o $lib $libobjs $deplibs $linker_flags'
      fi
      hardcode_libdir_flag_spec_F77='-L$libdir'
      hardcode_direct_F77=yes
      hardcode_minus_L_F77=yes
      hardcode_shlibpath_var_F77=no
      ;;

    sysv4)
      case $host_vendor in
	sni)
	  archive_cmds_F77='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags'
	  hardcode_direct_F77=yes # is this really true???
	;;
	siemens)
	  ## LD is ld it makes a PLAMLIB
	  ## CC just makes a GrossModule.
	  archive_cmds_F77='$LD -G -o $lib $libobjs $deplibs $linker_flags'
	  reload_cmds_F77='$CC -r -o $output$reload_objs'
	  hardcode_direct_F77=no
        ;;
	motorola)
	  archive_cmds_F77='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags'
	  hardcode_direct_F77=no #Motorola manual says yes, but my tests say they lie
	;;
      esac
      runpath_var='LD_RUN_PATH'
      hardcode_shlibpath_var_F77=no
      ;;

    sysv4.3*)
      archive_cmds_F77='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags'
      hardcode_shlibpath_var_F77=no
      export_dynamic_flag_spec_F77='-Bexport'
      ;;

    sysv4*MP*)
      if test -d /usr/nec; then
	archive_cmds_F77='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags'
	hardcode_shlibpath_var_F77=no
	runpath_var=LD_RUN_PATH
	hardcode_runpath_var=yes
	ld_shlibs_F77=yes
      fi
      ;;

    sysv4*uw2* | sysv5OpenUNIX* | sysv5UnixWare7.[01].[10]* | unixware7*)
      no_undefined_flag_F77='${wl}-z,text'
      archive_cmds_need_lc_F77=no
      hardcode_shlibpath_var_F77=no
      runpath_var='LD_RUN_PATH'

      if test "$GCC" = yes; then
	archive_cmds_F77='$CC -shared ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags'
	archive_expsym_cmds_F77='$CC -shared ${wl}-Bexport:$export_symbols ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags'
      else
	archive_cmds_F77='$CC -G ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags'
	archive_expsym_cmds_F77='$CC -G ${wl}-Bexport:$export_symbols ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags'
      fi
      ;;

    sysv5* | sco3.2v5* | sco5v6*)
      # Note: We can NOT use -z defs as we might desire, because we do not
      # link with -lc, and that would cause any symbols used from libc to
      # always be unresolved, which means just about no library would
      # ever link correctly.  If we're not using GNU ld we use -z text
      # though, which does catch some bad symbols but isn't as heavy-handed
      # as -z defs.
      no_undefined_flag_F77='${wl}-z,text'
      allow_undefined_flag_F77='${wl}-z,nodefs'
      archive_cmds_need_lc_F77=no
      hardcode_shlibpath_var_F77=no
      hardcode_libdir_flag_spec_F77='`test -z "$SCOABSPATH" && echo ${wl}-R,$libdir`'
      hardcode_libdir_separator_F77=':'
      link_all_deplibs_F77=yes
      export_dynamic_flag_spec_F77='${wl}-Bexport'
      runpath_var='LD_RUN_PATH'

      if test "$GCC" = yes; then
	archive_cmds_F77='$CC -shared ${wl}-h,\${SCOABSPATH:+${install_libdir}/}$soname -o $lib $libobjs $deplibs $compiler_flags'
	archive_expsym_cmds_F77='$CC -shared ${wl}-Bexport:$export_symbols ${wl}-h,\${SCOABSPATH:+${install_libdir}/}$soname -o $lib $libobjs $deplibs $compiler_flags'
      else
	archive_cmds_F77='$CC -G ${wl}-h,\${SCOABSPATH:+${install_libdir}/}$soname -o $lib $libobjs $deplibs $compiler_flags'
	archive_expsym_cmds_F77='$CC -G ${wl}-Bexport:$export_symbols ${wl}-h,\${SCOABSPATH:+${install_libdir}/}$soname -o $lib $libobjs $deplibs $compiler_flags'
      fi
      ;;

    uts4*)
      archive_cmds_F77='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags'
      hardcode_libdir_flag_spec_F77='-L$libdir'
      hardcode_shlibpath_var_F77=no
      ;;

    *)
      ld_shlibs_F77=no
      ;;
    esac
  fi

echo "$as_me:$LINENO: result: $ld_shlibs_F77" >&5
echo "${ECHO_T}$ld_shlibs_F77" >&6
test "$ld_shlibs_F77" = no && can_build_shared=no

#
# Do we need to explicitly link libc?
#
case "x$archive_cmds_need_lc_F77" in
x|xyes)
  # Assume -lc should be added
  archive_cmds_need_lc_F77=yes

  if test "$enable_shared" = yes && test "$GCC" = yes; then
    case $archive_cmds_F77 in
    *'~'*)
      # FIXME: we may have to deal with multi-command sequences.
      ;;
    '$CC '*)
      # Test whether the compiler implicitly links with -lc since on some
      # systems, -lgcc has to come before -lc. If gcc already passes -lc
      # to ld, don't add -lc before -lgcc.
      echo "$as_me:$LINENO: checking whether -lc should be explicitly linked in" >&5
echo $ECHO_N "checking whether -lc should be explicitly linked in... $ECHO_C" >&6
      $rm conftest*
      printf "$lt_simple_compile_test_code" > conftest.$ac_ext

      if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } 2>conftest.err; then
        soname=conftest
        lib=conftest
        libobjs=conftest.$ac_objext
        deplibs=
        wl=$lt_prog_compiler_wl_F77
	pic_flag=$lt_prog_compiler_pic_F77
        compiler_flags=-v
        linker_flags=-v
        verstring=
        output_objdir=.
        libname=conftest
        lt_save_allow_undefined_flag=$allow_undefined_flag_F77
        allow_undefined_flag_F77=
        if { (eval echo "$as_me:$LINENO: \"$archive_cmds_F77 2\>\&1 \| grep \" -lc \" \>/dev/null 2\>\&1\"") >&5
  (eval $archive_cmds_F77 2\>\&1 \| grep \" -lc \" \>/dev/null 2\>\&1) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }
        then
	  archive_cmds_need_lc_F77=no
        else
	  archive_cmds_need_lc_F77=yes
        fi
        allow_undefined_flag_F77=$lt_save_allow_undefined_flag
      else
        cat conftest.err 1>&5
      fi
      $rm conftest*
      echo "$as_me:$LINENO: result: $archive_cmds_need_lc_F77" >&5
echo "${ECHO_T}$archive_cmds_need_lc_F77" >&6
      ;;
    esac
  fi
  ;;
esac

echo "$as_me:$LINENO: checking dynamic linker characteristics" >&5
echo $ECHO_N "checking dynamic linker characteristics... $ECHO_C" >&6
library_names_spec=
libname_spec='lib$name'
soname_spec=
shrext_cmds=".so"
postinstall_cmds=
postuninstall_cmds=
finish_cmds=
finish_eval=
shlibpath_var=
shlibpath_overrides_runpath=unknown
version_type=none
dynamic_linker="$host_os ld.so"
sys_lib_dlsearch_path_spec="/lib /usr/lib"
if test "$GCC" = yes; then
  sys_lib_search_path_spec=`$CC -print-search-dirs | grep "^libraries:" | $SED -e "s/^libraries://" -e "s,=/,/,g"`
  if echo "$sys_lib_search_path_spec" | grep ';' >/dev/null ; then
    # if the path contains ";" then we assume it to be the separator
    # otherwise default to the standard path separator (i.e. ":") - it is
    # assumed that no part of a normal pathname contains ";" but that should
    # okay in the real world where ";" in dirpaths is itself problematic.
    sys_lib_search_path_spec=`echo "$sys_lib_search_path_spec" | $SED -e 's/;/ /g'`
  else
    sys_lib_search_path_spec=`echo "$sys_lib_search_path_spec" | $SED  -e "s/$PATH_SEPARATOR/ /g"`
  fi
else
  sys_lib_search_path_spec="/lib /usr/lib /usr/local/lib"
fi
need_lib_prefix=unknown
hardcode_into_libs=no

# when you set need_version to no, make sure it does not cause -set_version
# flags to be left without arguments
need_version=unknown

case $host_os in
aix3*)
  version_type=linux
  library_names_spec='${libname}${release}${shared_ext}$versuffix $libname.a'
  shlibpath_var=LIBPATH

  # AIX 3 has no versioning support, so we append a major version to the name.
  soname_spec='${libname}${release}${shared_ext}$major'
  ;;

aix4* | aix5*)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  hardcode_into_libs=yes
  if test "$host_cpu" = ia64; then
    # AIX 5 supports IA64
    library_names_spec='${libname}${release}${shared_ext}$major ${libname}${release}${shared_ext}$versuffix $libname${shared_ext}'
    shlibpath_var=LD_LIBRARY_PATH
  else
    # With GCC up to 2.95.x, collect2 would create an import file
    # for dependence libraries.  The import file would start with
    # the line `#! .'.  This would cause the generated library to
    # depend on `.', always an invalid library.  This was fixed in
    # development snapshots of GCC prior to 3.0.
    case $host_os in
      aix4 | aix4.[01] | aix4.[01].*)
      if { echo '#if __GNUC__ > 2 || (__GNUC__ == 2 && __GNUC_MINOR__ >= 97)'
	   echo ' yes '
	   echo '#endif'; } | ${CC} -E - | grep yes > /dev/null; then
	:
      else
	can_build_shared=no
      fi
      ;;
    esac
    # AIX (on Power*) has no versioning support, so currently we can not hardcode correct
    # soname into executable. Probably we can add versioning support to
    # collect2, so additional links can be useful in future.
    if test "$aix_use_runtimelinking" = yes; then
      # If using run time linking (on AIX 4.2 or later) use lib.so
      # instead of lib.a to let people know that these are not
      # typical AIX shared libraries.
      library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
    else
      # We preserve .a as extension for shared libraries through AIX4.2
      # and later when we are not doing run time linking.
      library_names_spec='${libname}${release}.a $libname.a'
      soname_spec='${libname}${release}${shared_ext}$major'
    fi
    shlibpath_var=LIBPATH
  fi
  ;;

amigaos*)
  library_names_spec='$libname.ixlibrary $libname.a'
  # Create ${libname}_ixlibrary.a entries in /sys/libs.
  finish_eval='for lib in `ls $libdir/*.ixlibrary 2>/dev/null`; do libname=`$echo "X$lib" | $Xsed -e '\''s%^.*/\([^/]*\)\.ixlibrary$%\1%'\''`; test $rm /sys/libs/${libname}_ixlibrary.a; $show "cd /sys/libs && $LN_S $lib ${libname}_ixlibrary.a"; cd /sys/libs && $LN_S $lib ${libname}_ixlibrary.a || exit 1; done'
  ;;

beos*)
  library_names_spec='${libname}${shared_ext}'
  dynamic_linker="$host_os ld.so"
  shlibpath_var=LIBRARY_PATH
  ;;

bsdi[45]*)
  version_type=linux
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  finish_cmds='PATH="\$PATH:/sbin" ldconfig $libdir'
  shlibpath_var=LD_LIBRARY_PATH
  sys_lib_search_path_spec="/shlib /usr/lib /usr/X11/lib /usr/contrib/lib /lib /usr/local/lib"
  sys_lib_dlsearch_path_spec="/shlib /usr/lib /usr/local/lib"
  # the default ld.so.conf also contains /usr/contrib/lib and
  # /usr/X11R6/lib (/usr/X11 is a link to /usr/X11R6), but let us allow
  # libtool to hard-code these into programs
  ;;

cygwin* | mingw* | pw32*)
  version_type=windows
  shrext_cmds=".dll"
  need_version=no
  need_lib_prefix=no

  case $GCC,$host_os in
  yes,cygwin* | yes,mingw* | yes,pw32*)
    library_names_spec='$libname.dll.a'
    # DLL is installed to $(libdir)/../bin by postinstall_cmds
    postinstall_cmds='base_file=`basename \${file}`~
      dlpath=`$SHELL 2>&1 -c '\''. $dir/'\''\${base_file}'\''i;echo \$dlname'\''`~
      dldir=$destdir/`dirname \$dlpath`~
      test -d \$dldir || mkdir -p \$dldir~
      $install_prog $dir/$dlname \$dldir/$dlname~
      chmod a+x \$dldir/$dlname'
    postuninstall_cmds='dldll=`$SHELL 2>&1 -c '\''. $file; echo \$dlname'\''`~
      dlpath=$dir/\$dldll~
       $rm \$dlpath'
    shlibpath_overrides_runpath=yes

    case $host_os in
    cygwin*)
      # Cygwin DLLs use 'cyg' prefix rather than 'lib'
      soname_spec='`echo ${libname} | sed -e 's/^lib/cyg/'``echo ${release} | $SED -e 's/[.]/-/g'`${versuffix}${shared_ext}'
      sys_lib_search_path_spec="/usr/lib /lib/w32api /lib /usr/local/lib"
      ;;
    mingw*)
      # MinGW DLLs use traditional 'lib' prefix
      soname_spec='${libname}`echo ${release} | $SED -e 's/[.]/-/g'`${versuffix}${shared_ext}'
      sys_lib_search_path_spec=`$CC -print-search-dirs | grep "^libraries:" | $SED -e "s/^libraries://" -e "s,=/,/,g"`
      if echo "$sys_lib_search_path_spec" | grep ';[c-zC-Z]:/' >/dev/null; then
        # It is most probably a Windows format PATH printed by
        # mingw gcc, but we are running on Cygwin. Gcc prints its search
        # path with ; separators, and with drive letters. We can handle the
        # drive letters (cygwin fileutils understands them), so leave them,
        # especially as we might pass files found there to a mingw objdump,
        # which wouldn't understand a cygwinified path. Ahh.
        sys_lib_search_path_spec=`echo "$sys_lib_search_path_spec" | $SED -e 's/;/ /g'`
      else
        sys_lib_search_path_spec=`echo "$sys_lib_search_path_spec" | $SED  -e "s/$PATH_SEPARATOR/ /g"`
      fi
      ;;
    pw32*)
      # pw32 DLLs use 'pw' prefix rather than 'lib'
      library_names_spec='`echo ${libname} | sed -e 's/^lib/pw/'``echo ${release} | $SED -e 's/[.]/-/g'`${versuffix}${shared_ext}'
      ;;
    esac
    ;;

  linux*)
    if $LD --help 2>&1 | egrep ': supported targets:.* elf' > /dev/null; then
      archive_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib'
      supports_anon_versioning=no
      case `$LD -v 2>/dev/null` in
        *\ 01.* | *\ 2.[0-9].* | *\ 2.10.*) ;; # catch versions < 2.11
        *\ 2.11.93.0.2\ *) supports_anon_versioning=yes ;; # RH7.3 ...
        *\ 2.11.92.0.12\ *) supports_anon_versioning=yes ;; # Mandrake 8.2 ...
        *\ 2.11.*) ;; # other 2.11 versions
        *) supports_anon_versioning=yes ;;
      esac
      if test $supports_anon_versioning = yes; then
        archive_expsym_cmds='$echo "{ global:" > $output_objdir/$libname.ver~
cat $export_symbols | sed -e "s/\(.*\)/\1;/" >> $output_objdir/$libname.ver~
$echo "local: *; };" >> $output_objdir/$libname.ver~
        $CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-version-script ${wl}$output_objdir/$libname.ver -o $lib'
      else
        $archive_expsym_cmds="$archive_cmds"
      fi
    else
      ld_shlibs=no
    fi
    ;;

  *)
    library_names_spec='${libname}`echo ${release} | $SED -e 's/[.]/-/g'`${versuffix}${shared_ext} $libname.lib'
    ;;
  esac
  dynamic_linker='Win32 ld.exe'
  # FIXME: first we should search . and the directory the executable is in
  shlibpath_var=PATH
  ;;

darwin* | rhapsody*)
  dynamic_linker="$host_os dyld"
  version_type=darwin
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${versuffix}$shared_ext ${libname}${release}${major}$shared_ext ${libname}$shared_ext'
  soname_spec='${libname}${release}${major}$shared_ext'
  shlibpath_overrides_runpath=yes
  shlibpath_var=DYLD_LIBRARY_PATH
  shrext_cmds='`test .$module = .yes && echo .so || echo .dylib`'
  # Apple's gcc prints 'gcc -print-search-dirs' doesn't operate the same.
  if test "$GCC" = yes; then
    sys_lib_search_path_spec=`$CC -print-search-dirs | tr "\n" "$PATH_SEPARATOR" | sed -e 's/libraries:/@libraries:/' | tr "@" "\n" | grep "^libraries:" | sed -e "s/^libraries://" -e "s,=/,/,g" -e "s,$PATH_SEPARATOR, ,g" -e "s,.*,& /lib /usr/lib /usr/local/lib,g"`
  else
    sys_lib_search_path_spec='/lib /usr/lib /usr/local/lib'
  fi
  sys_lib_dlsearch_path_spec='/usr/local/lib /lib /usr/lib'
  ;;

dgux*)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname$shared_ext'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  ;;

freebsd1*)
  dynamic_linker=no
  ;;

kfreebsd*-gnu)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major ${libname}${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=no
  hardcode_into_libs=yes
  dynamic_linker='GNU ld.so'
  ;;

freebsd* | dragonfly*)
  # DragonFly does not have aout.  When/if they implement a new
  # versioning mechanism, adjust this.
  if test -x /usr/bin/objformat; then
    objformat=`/usr/bin/objformat`
  else
    case $host_os in
    freebsd[123]*) objformat=aout ;;
    *) objformat=elf ;;
    esac
  fi
  # Handle Gentoo/FreeBSD as it was Linux
  case $host_vendor in
    gentoo)
      version_type=linux ;;
    *)
      version_type=freebsd-$objformat ;;
  esac

  case $version_type in
    freebsd-elf*)
      library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext} $libname${shared_ext}'
      need_version=no
      need_lib_prefix=no
      ;;
    freebsd-*)
      library_names_spec='${libname}${release}${shared_ext}$versuffix $libname${shared_ext}$versuffix'
      need_version=yes
      ;;
    linux)
      library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major ${libname}${shared_ext}'
      soname_spec='${libname}${release}${shared_ext}$major'
      need_lib_prefix=no
      need_version=no
      ;;
  esac
  shlibpath_var=LD_LIBRARY_PATH
  case $host_os in
  freebsd2*)
    shlibpath_overrides_runpath=yes
    ;;
  freebsd3.[01]* | freebsdelf3.[01]*)
    shlibpath_overrides_runpath=yes
    hardcode_into_libs=yes
    ;;
  freebsd3.[2-9]* | freebsdelf3.[2-9]* | \
  freebsd4.[0-5] | freebsdelf4.[0-5] | freebsd4.1.1 | freebsdelf4.1.1)
    shlibpath_overrides_runpath=no
    hardcode_into_libs=yes
    ;;
  freebsd*) # from 4.6 on
    shlibpath_overrides_runpath=yes
    hardcode_into_libs=yes
    ;;
  esac
  ;;

gnu*)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}${major} ${libname}${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  hardcode_into_libs=yes
  ;;

hpux9* | hpux10* | hpux11*)
  # Give a soname corresponding to the major version so that dld.sl refuses to
  # link against other versions.
  version_type=sunos
  need_lib_prefix=no
  need_version=no
  case $host_cpu in
  ia64*)
    shrext_cmds='.so'
    hardcode_into_libs=yes
    dynamic_linker="$host_os dld.so"
    shlibpath_var=LD_LIBRARY_PATH
    shlibpath_overrides_runpath=yes # Unless +noenvvar is specified.
    library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
    soname_spec='${libname}${release}${shared_ext}$major'
    if test "X$HPUX_IA64_MODE" = X32; then
      sys_lib_search_path_spec="/usr/lib/hpux32 /usr/local/lib/hpux32 /usr/local/lib"
    else
      sys_lib_search_path_spec="/usr/lib/hpux64 /usr/local/lib/hpux64"
    fi
    sys_lib_dlsearch_path_spec=$sys_lib_search_path_spec
    ;;
   hppa*64*)
     shrext_cmds='.sl'
     hardcode_into_libs=yes
     dynamic_linker="$host_os dld.sl"
     shlibpath_var=LD_LIBRARY_PATH # How should we handle SHLIB_PATH
     shlibpath_overrides_runpath=yes # Unless +noenvvar is specified.
     library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
     soname_spec='${libname}${release}${shared_ext}$major'
     sys_lib_search_path_spec="/usr/lib/pa20_64 /usr/ccs/lib/pa20_64"
     sys_lib_dlsearch_path_spec=$sys_lib_search_path_spec
     ;;
   *)
    shrext_cmds='.sl'
    dynamic_linker="$host_os dld.sl"
    shlibpath_var=SHLIB_PATH
    shlibpath_overrides_runpath=no # +s is required to enable SHLIB_PATH
    library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
    soname_spec='${libname}${release}${shared_ext}$major'
    ;;
  esac
  # HP-UX runs *really* slowly unless shared libraries are mode 555.
  postinstall_cmds='chmod 555 $lib'
  ;;

interix3*)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major ${libname}${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  dynamic_linker='Interix 3.x ld.so.1 (PE, like ELF)'
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=no
  hardcode_into_libs=yes
  ;;

irix5* | irix6* | nonstopux*)
  case $host_os in
    nonstopux*) version_type=nonstopux ;;
    *)
	if test "$lt_cv_prog_gnu_ld" = yes; then
		version_type=linux
	else
		version_type=irix
	fi ;;
  esac
  need_lib_prefix=no
  need_version=no
  soname_spec='${libname}${release}${shared_ext}$major'
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major ${libname}${release}${shared_ext} $libname${shared_ext}'
  case $host_os in
  irix5* | nonstopux*)
    libsuff= shlibsuff=
    ;;
  *)
    case $LD in # libtool.m4 will add one of these switches to LD
    *-32|*"-32 "|*-melf32bsmip|*"-melf32bsmip ")
      libsuff= shlibsuff= libmagic=32-bit;;
    *-n32|*"-n32 "|*-melf32bmipn32|*"-melf32bmipn32 ")
      libsuff=32 shlibsuff=N32 libmagic=N32;;
    *-64|*"-64 "|*-melf64bmip|*"-melf64bmip ")
      libsuff=64 shlibsuff=64 libmagic=64-bit;;
    *) libsuff= shlibsuff= libmagic=never-match;;
    esac
    ;;
  esac
  shlibpath_var=LD_LIBRARY${shlibsuff}_PATH
  shlibpath_overrides_runpath=no
  sys_lib_search_path_spec="/usr/lib${libsuff} /lib${libsuff} /usr/local/lib${libsuff}"
  sys_lib_dlsearch_path_spec="/usr/lib${libsuff} /lib${libsuff}"
  hardcode_into_libs=yes
  ;;

# No shared lib support for Linux oldld, aout, or coff.
linux*oldld* | linux*aout* | linux*coff*)
  dynamic_linker=no
  ;;

# This must be Linux ELF.
linux*)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  finish_cmds='PATH="\$PATH:/sbin" ldconfig -n $libdir'
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=no
  # This implies no fast_install, which is unacceptable.
  # Some rework will be needed to allow for fast_install
  # before this can be enabled.
  hardcode_into_libs=yes

  # Append ld.so.conf contents to the search path
  if test -f /etc/ld.so.conf; then
    lt_ld_extra=`awk '/^include / { system(sprintf("cd /etc; cat %s", \$2)); skip = 1; } { if (!skip) print \$0; skip = 0; }' < /etc/ld.so.conf | $SED -e 's/#.*//;s/[:,	]/ /g;s/=[^=]*$//;s/=[^= ]* / /g;/^$/d' | tr '\n' ' '`
    sys_lib_dlsearch_path_spec="/lib /usr/lib $lt_ld_extra"
  fi

  # We used to test for /lib/ld.so.1 and disable shared libraries on
  # powerpc, because MkLinux only supported shared libraries with the
  # GNU dynamic linker.  Since this was broken with cross compilers,
  # most powerpc-linux boxes support dynamic linking these days and
  # people can always --disable-shared, the test was removed, and we
  # assume the GNU/Linux dynamic linker is in use.
  dynamic_linker='GNU/Linux ld.so'
  ;;

knetbsd*-gnu)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major ${libname}${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=no
  hardcode_into_libs=yes
  dynamic_linker='GNU ld.so'
  ;;

netbsd*)
  version_type=sunos
  need_lib_prefix=no
  need_version=no
  if echo __ELF__ | $CC -E - | grep __ELF__ >/dev/null; then
    library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${shared_ext}$versuffix'
    finish_cmds='PATH="\$PATH:/sbin" ldconfig -m $libdir'
    dynamic_linker='NetBSD (a.out) ld.so'
  else
    library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major ${libname}${shared_ext}'
    soname_spec='${libname}${release}${shared_ext}$major'
    dynamic_linker='NetBSD ld.elf_so'
  fi
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=yes
  hardcode_into_libs=yes
  ;;

newsos6)
  version_type=linux
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=yes
  ;;

nto-qnx*)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=yes
  ;;

openbsd*)
  version_type=sunos
  sys_lib_dlsearch_path_spec="/usr/lib"
  need_lib_prefix=no
  # Some older versions of OpenBSD (3.3 at least) *do* need versioned libs.
  case $host_os in
    openbsd3.3 | openbsd3.3.*) need_version=yes ;;
    *)                         need_version=no  ;;
  esac
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${shared_ext}$versuffix'
  finish_cmds='PATH="\$PATH:/sbin" ldconfig -m $libdir'
  shlibpath_var=LD_LIBRARY_PATH
  if test -z "`echo __ELF__ | $CC -E - | grep __ELF__`" || test "$host_os-$host_cpu" = "openbsd2.8-powerpc"; then
    case $host_os in
      openbsd2.[89] | openbsd2.[89].*)
	shlibpath_overrides_runpath=no
	;;
      *)
	shlibpath_overrides_runpath=yes
	;;
      esac
  else
    shlibpath_overrides_runpath=yes
  fi
  ;;

os2*)
  libname_spec='$name'
  shrext_cmds=".dll"
  need_lib_prefix=no
  library_names_spec='$libname${shared_ext} $libname.a'
  dynamic_linker='OS/2 ld.exe'
  shlibpath_var=LIBPATH
  ;;

osf3* | osf4* | osf5*)
  version_type=osf
  need_lib_prefix=no
  need_version=no
  soname_spec='${libname}${release}${shared_ext}$major'
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
  shlibpath_var=LD_LIBRARY_PATH
  sys_lib_search_path_spec="/usr/shlib /usr/ccs/lib /usr/lib/cmplrs/cc /usr/lib /usr/local/lib /var/shlib"
  sys_lib_dlsearch_path_spec="$sys_lib_search_path_spec"
  ;;

solaris*)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=yes
  hardcode_into_libs=yes
  # ldd complains unless libraries are executable
  postinstall_cmds='chmod +x $lib'
  ;;

sunos4*)
  version_type=sunos
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${shared_ext}$versuffix'
  finish_cmds='PATH="\$PATH:/usr/etc" ldconfig $libdir'
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=yes
  if test "$with_gnu_ld" = yes; then
    need_lib_prefix=no
  fi
  need_version=yes
  ;;

sysv4 | sysv4.3*)
  version_type=linux
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  case $host_vendor in
    sni)
      shlibpath_overrides_runpath=no
      need_lib_prefix=no
      export_dynamic_flag_spec='${wl}-Blargedynsym'
      runpath_var=LD_RUN_PATH
      ;;
    siemens)
      need_lib_prefix=no
      ;;
    motorola)
      need_lib_prefix=no
      need_version=no
      shlibpath_overrides_runpath=no
      sys_lib_search_path_spec='/lib /usr/lib /usr/ccs/lib'
      ;;
  esac
  ;;

sysv4*MP*)
  if test -d /usr/nec ;then
    version_type=linux
    library_names_spec='$libname${shared_ext}.$versuffix $libname${shared_ext}.$major $libname${shared_ext}'
    soname_spec='$libname${shared_ext}.$major'
    shlibpath_var=LD_LIBRARY_PATH
  fi
  ;;

sysv5* | sco3.2v5* | sco5v6* | unixware* | OpenUNIX* | sysv4*uw2*)
  version_type=freebsd-elf
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext} $libname${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  hardcode_into_libs=yes
  if test "$with_gnu_ld" = yes; then
    sys_lib_search_path_spec='/usr/local/lib /usr/gnu/lib /usr/ccs/lib /usr/lib /lib'
    shlibpath_overrides_runpath=no
  else
    sys_lib_search_path_spec='/usr/ccs/lib /usr/lib'
    shlibpath_overrides_runpath=yes
    case $host_os in
      sco3.2v5*)
        sys_lib_search_path_spec="$sys_lib_search_path_spec /lib"
	;;
    esac
  fi
  sys_lib_dlsearch_path_spec='/usr/lib'
  ;;

uts4*)
  version_type=linux
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  ;;

*)
  dynamic_linker=no
  ;;
esac
echo "$as_me:$LINENO: result: $dynamic_linker" >&5
echo "${ECHO_T}$dynamic_linker" >&6
test "$dynamic_linker" = no && can_build_shared=no

variables_saved_for_relink="PATH $shlibpath_var $runpath_var"
if test "$GCC" = yes; then
  variables_saved_for_relink="$variables_saved_for_relink GCC_EXEC_PREFIX COMPILER_PATH LIBRARY_PATH"
fi

echo "$as_me:$LINENO: checking how to hardcode library paths into programs" >&5
echo $ECHO_N "checking how to hardcode library paths into programs... $ECHO_C" >&6
hardcode_action_F77=
if test -n "$hardcode_libdir_flag_spec_F77" || \
   test -n "$runpath_var_F77" || \
   test "X$hardcode_automatic_F77" = "Xyes" ; then

  # We can hardcode non-existant directories.
  if test "$hardcode_direct_F77" != no &&
     # If the only mechanism to avoid hardcoding is shlibpath_var, we
     # have to relink, otherwise we might link with an installed library
     # when we should be linking with a yet-to-be-installed one
     ## test "$_LT_AC_TAGVAR(hardcode_shlibpath_var, F77)" != no &&
     test "$hardcode_minus_L_F77" != no; then
    # Linking always hardcodes the temporary library directory.
    hardcode_action_F77=relink
  else
    # We can link without hardcoding, and we can hardcode nonexisting dirs.
    hardcode_action_F77=immediate
  fi
else
  # We cannot hardcode anything, or else we can only hardcode existing
  # directories.
  hardcode_action_F77=unsupported
fi
echo "$as_me:$LINENO: result: $hardcode_action_F77" >&5
echo "${ECHO_T}$hardcode_action_F77" >&6

if test "$hardcode_action_F77" = relink; then
  # Fast installation is not supported
  enable_fast_install=no
elif test "$shlibpath_overrides_runpath" = yes ||
     test "$enable_shared" = no; then
  # Fast installation is not necessary
  enable_fast_install=needless
fi


# The else clause should only fire when bootstrapping the
# libtool distribution, otherwise you forgot to ship ltmain.sh
# with your package, and you will get complaints that there are
# no rules to generate ltmain.sh.
if test -f "$ltmain"; then
  # See if we are running on zsh, and set the options which allow our commands through
  # without removal of \ escapes.
  if test -n "${ZSH_VERSION+set}" ; then
    setopt NO_GLOB_SUBST
  fi
  # Now quote all the things that may contain metacharacters while being
  # careful not to overquote the AC_SUBSTed values.  We take copies of the
  # variables and quote the copies for generation of the libtool script.
  for var in echo old_CC old_CFLAGS AR AR_FLAGS EGREP RANLIB LN_S LTCC LTCFLAGS NM \
    SED SHELL STRIP \
    libname_spec library_names_spec soname_spec extract_expsyms_cmds \
    old_striplib striplib file_magic_cmd finish_cmds finish_eval \
    deplibs_check_method reload_flag reload_cmds need_locks \
    lt_cv_sys_global_symbol_pipe lt_cv_sys_global_symbol_to_cdecl \
    lt_cv_sys_global_symbol_to_c_name_address \
    sys_lib_search_path_spec sys_lib_dlsearch_path_spec \
    old_postinstall_cmds old_postuninstall_cmds \
    compiler_F77 \
    CC_F77 \
    LD_F77 \
    lt_prog_compiler_wl_F77 \
    lt_prog_compiler_pic_F77 \
    lt_prog_compiler_static_F77 \
    lt_prog_compiler_no_builtin_flag_F77 \
    export_dynamic_flag_spec_F77 \
    thread_safe_flag_spec_F77 \
    whole_archive_flag_spec_F77 \
    enable_shared_with_static_runtimes_F77 \
    old_archive_cmds_F77 \
    old_archive_from_new_cmds_F77 \
    predep_objects_F77 \
    postdep_objects_F77 \
    predeps_F77 \
    postdeps_F77 \
    compiler_lib_search_path_F77 \
    archive_cmds_F77 \
    archive_expsym_cmds_F77 \
    postinstall_cmds_F77 \
    postuninstall_cmds_F77 \
    old_archive_from_expsyms_cmds_F77 \
    allow_undefined_flag_F77 \
    no_undefined_flag_F77 \
    export_symbols_cmds_F77 \
    hardcode_libdir_flag_spec_F77 \
    hardcode_libdir_flag_spec_ld_F77 \
    hardcode_libdir_separator_F77 \
    hardcode_automatic_F77 \
    module_cmds_F77 \
    module_expsym_cmds_F77 \
    lt_cv_prog_compiler_c_o_F77 \
    exclude_expsyms_F77 \
    include_expsyms_F77; do

    case $var in
    old_archive_cmds_F77 | \
    old_archive_from_new_cmds_F77 | \
    archive_cmds_F77 | \
    archive_expsym_cmds_F77 | \
    module_cmds_F77 | \
    module_expsym_cmds_F77 | \
    old_archive_from_expsyms_cmds_F77 | \
    export_symbols_cmds_F77 | \
    extract_expsyms_cmds | reload_cmds | finish_cmds | \
    postinstall_cmds | postuninstall_cmds | \
    old_postinstall_cmds | old_postuninstall_cmds | \
    sys_lib_search_path_spec | sys_lib_dlsearch_path_spec)
      # Double-quote double-evaled strings.
      eval "lt_$var=\\\"\`\$echo \"X\$$var\" | \$Xsed -e \"\$double_quote_subst\" -e \"\$sed_quote_subst\" -e \"\$delay_variable_subst\"\`\\\""
      ;;
    *)
      eval "lt_$var=\\\"\`\$echo \"X\$$var\" | \$Xsed -e \"\$sed_quote_subst\"\`\\\""
      ;;
    esac
  done

  case $lt_echo in
  *'\$0 --fallback-echo"')
    lt_echo=`$echo "X$lt_echo" | $Xsed -e 's/\\\\\\\$0 --fallback-echo"$/$0 --fallback-echo"/'`
    ;;
  esac

cfgfile="$ofile"

  cat <<__EOF__ >> "$cfgfile"
# ### BEGIN LIBTOOL TAG CONFIG: $tagname

# Libtool was configured on host `(hostname || uname -n) 2>/dev/null | sed 1q`:

# Shell to use when invoking shell scripts.
SHELL=$lt_SHELL

# Whether or not to build shared libraries.
build_libtool_libs=$enable_shared

# Whether or not to build static libraries.
build_old_libs=$enable_static

# Whether or not to add -lc for building shared libraries.
build_libtool_need_lc=$archive_cmds_need_lc_F77

# Whether or not to disallow shared libs when runtime libs are static
allow_libtool_libs_with_static_runtimes=$enable_shared_with_static_runtimes_F77

# Whether or not to optimize for fast installation.
fast_install=$enable_fast_install

# The host system.
host_alias=$host_alias
host=$host
host_os=$host_os

# The build system.
build_alias=$build_alias
build=$build
build_os=$build_os

# An echo program that does not interpret backslashes.
echo=$lt_echo

# The archiver.
AR=$lt_AR
AR_FLAGS=$lt_AR_FLAGS

# A C compiler.
LTCC=$lt_LTCC

# LTCC compiler flags.
LTCFLAGS=$lt_LTCFLAGS

# A language-specific compiler.
CC=$lt_compiler_F77

# Is the compiler the GNU C compiler?
with_gcc=$GCC_F77

# An ERE matcher.
EGREP=$lt_EGREP

# The linker used to build libraries.
LD=$lt_LD_F77

# Whether we need hard or soft links.
LN_S=$lt_LN_S

# A BSD-compatible nm program.
NM=$lt_NM

# A symbol stripping program
STRIP=$lt_STRIP

# Used to examine libraries when file_magic_cmd begins "file"
MAGIC_CMD=$MAGIC_CMD

# Used on cygwin: DLL creation program.
DLLTOOL="$DLLTOOL"

# Used on cygwin: object dumper.
OBJDUMP="$OBJDUMP"

# Used on cygwin: assembler.
AS="$AS"

# The name of the directory that contains temporary libtool files.
objdir=$objdir

# How to create reloadable object files.
reload_flag=$lt_reload_flag
reload_cmds=$lt_reload_cmds

# How to pass a linker flag through the compiler.
wl=$lt_lt_prog_compiler_wl_F77

# Object file suffix (normally "o").
objext="$ac_objext"

# Old archive suffix (normally "a").
libext="$libext"

# Shared library suffix (normally ".so").
shrext_cmds='$shrext_cmds'

# Executable file suffix (normally "").
exeext="$exeext"

# Additional compiler flags for building library objects.
pic_flag=$lt_lt_prog_compiler_pic_F77
pic_mode=$pic_mode

# What is the maximum length of a command?
max_cmd_len=$lt_cv_sys_max_cmd_len

# Does compiler simultaneously support -c and -o options?
compiler_c_o=$lt_lt_cv_prog_compiler_c_o_F77

# Must we lock files when doing compilation?
need_locks=$lt_need_locks

# Do we need the lib prefix for modules?
need_lib_prefix=$need_lib_prefix

# Do we need a version for libraries?
need_version=$need_version

# Whether dlopen is supported.
dlopen_support=$enable_dlopen

# Whether dlopen of programs is supported.
dlopen_self=$enable_dlopen_self

# Whether dlopen of statically linked programs is supported.
dlopen_self_static=$enable_dlopen_self_static

# Compiler flag to prevent dynamic linking.
link_static_flag=$lt_lt_prog_compiler_static_F77

# Compiler flag to turn off builtin functions.
no_builtin_flag=$lt_lt_prog_compiler_no_builtin_flag_F77

# Compiler flag to allow reflexive dlopens.
export_dynamic_flag_spec=$lt_export_dynamic_flag_spec_F77

# Compiler flag to generate shared objects directly from archives.
whole_archive_flag_spec=$lt_whole_archive_flag_spec_F77

# Compiler flag to generate thread-safe objects.
thread_safe_flag_spec=$lt_thread_safe_flag_spec_F77

# Library versioning type.
version_type=$version_type

# Format of library name prefix.
libname_spec=$lt_libname_spec

# List of archive names.  First name is the real one, the rest are links.
# The last name is the one that the linker finds with -lNAME.
library_names_spec=$lt_library_names_spec

# The coded name of the library, if different from the real name.
soname_spec=$lt_soname_spec

# Commands used to build and install an old-style archive.
RANLIB=$lt_RANLIB
old_archive_cmds=$lt_old_archive_cmds_F77
old_postinstall_cmds=$lt_old_postinstall_cmds
old_postuninstall_cmds=$lt_old_postuninstall_cmds

# Create an old-style archive from a shared archive.
old_archive_from_new_cmds=$lt_old_archive_from_new_cmds_F77

# Create a temporary old-style archive to link instead of a shared archive.
old_archive_from_expsyms_cmds=$lt_old_archive_from_expsyms_cmds_F77

# Commands used to build and install a shared archive.
archive_cmds=$lt_archive_cmds_F77
archive_expsym_cmds=$lt_archive_expsym_cmds_F77
postinstall_cmds=$lt_postinstall_cmds
postuninstall_cmds=$lt_postuninstall_cmds

# Commands used to build a loadable module (assumed same as above if empty)
module_cmds=$lt_module_cmds_F77
module_expsym_cmds=$lt_module_expsym_cmds_F77

# Commands to strip libraries.
old_striplib=$lt_old_striplib
striplib=$lt_striplib

# Dependencies to place before the objects being linked to create a
# shared library.
predep_objects=$lt_predep_objects_F77

# Dependencies to place after the objects being linked to create a
# shared library.
postdep_objects=$lt_postdep_objects_F77

# Dependencies to place before the objects being linked to create a
# shared library.
predeps=$lt_predeps_F77

# Dependencies to place after the objects being linked to create a
# shared library.
postdeps=$lt_postdeps_F77

# The library search path used internally by the compiler when linking
# a shared library.
compiler_lib_search_path=$lt_compiler_lib_search_path_F77

# Method to check whether dependent libraries are shared objects.
deplibs_check_method=$lt_deplibs_check_method

# Command to use when deplibs_check_method == file_magic.
file_magic_cmd=$lt_file_magic_cmd

# Flag that allows shared libraries with undefined symbols to be built.
allow_undefined_flag=$lt_allow_undefined_flag_F77

# Flag that forces no undefined symbols.
no_undefined_flag=$lt_no_undefined_flag_F77

# Commands used to finish a libtool library installation in a directory.
finish_cmds=$lt_finish_cmds

# Same as above, but a single script fragment to be evaled but not shown.
finish_eval=$lt_finish_eval

# Take the output of nm and produce a listing of raw symbols and C names.
global_symbol_pipe=$lt_lt_cv_sys_global_symbol_pipe

# Transform the output of nm in a proper C declaration
global_symbol_to_cdecl=$lt_lt_cv_sys_global_symbol_to_cdecl

# Transform the output of nm in a C name address pair
global_symbol_to_c_name_address=$lt_lt_cv_sys_global_symbol_to_c_name_address

# This is the shared library runtime path variable.
runpath_var=$runpath_var

# This is the shared library path variable.
shlibpath_var=$shlibpath_var

# Is shlibpath searched before the hard-coded library search path?
shlibpath_overrides_runpath=$shlibpath_overrides_runpath

# How to hardcode a shared library path into an executable.
hardcode_action=$hardcode_action_F77

# Whether we should hardcode library paths into libraries.
hardcode_into_libs=$hardcode_into_libs

# Flag to hardcode \$libdir into a binary during linking.
# This must work even if \$libdir does not exist.
hardcode_libdir_flag_spec=$lt_hardcode_libdir_flag_spec_F77

# If ld is used when linking, flag to hardcode \$libdir into
# a binary during linking. This must work even if \$libdir does
# not exist.
hardcode_libdir_flag_spec_ld=$lt_hardcode_libdir_flag_spec_ld_F77

# Whether we need a single -rpath flag with a separated argument.
hardcode_libdir_separator=$lt_hardcode_libdir_separator_F77

# Set to yes if using DIR/libNAME${shared_ext} during linking hardcodes DIR into the
# resulting binary.
hardcode_direct=$hardcode_direct_F77

# Set to yes if using the -LDIR flag during linking hardcodes DIR into the
# resulting binary.
hardcode_minus_L=$hardcode_minus_L_F77

# Set to yes if using SHLIBPATH_VAR=DIR during linking hardcodes DIR into
# the resulting binary.
hardcode_shlibpath_var=$hardcode_shlibpath_var_F77

# Set to yes if building a shared library automatically hardcodes DIR into the library
# and all subsequent libraries and executables linked against it.
hardcode_automatic=$hardcode_automatic_F77

# Variables whose values should be saved in libtool wrapper scripts and
# restored at relink time.
variables_saved_for_relink="$variables_saved_for_relink"

# Whether libtool must link a program against all its dependency libraries.
link_all_deplibs=$link_all_deplibs_F77

# Compile-time system search path for libraries
sys_lib_search_path_spec=$lt_sys_lib_search_path_spec

# Run-time system search path for libraries
sys_lib_dlsearch_path_spec=$lt_sys_lib_dlsearch_path_spec

# Fix the shell variable \$srcfile for the compiler.
fix_srcfile_path="$fix_srcfile_path_F77"

# Set to yes if exported symbols are required.
always_export_symbols=$always_export_symbols_F77

# The commands to list exported symbols.
export_symbols_cmds=$lt_export_symbols_cmds_F77

# The commands to extract the exported symbol list from a shared archive.
extract_expsyms_cmds=$lt_extract_expsyms_cmds

# Symbols that should not be listed in the preloaded symbols.
exclude_expsyms=$lt_exclude_expsyms_F77

# Symbols that must always be exported.
include_expsyms=$lt_include_expsyms_F77

# ### END LIBTOOL TAG CONFIG: $tagname

__EOF__


else
  # If there is no Makefile yet, we rely on a make rule to execute
  # `config.status --recheck' to rerun these tests and create the
  # libtool script then.
  ltmain_in=`echo $ltmain | sed -e 's/\.sh$/.in/'`
  if test -f "$ltmain_in"; then
    test -f Makefile && make "$ltmain"
  fi
fi


ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu

CC="$lt_save_CC"

	else
	  tagname=""
	fi
	;;

      GCJ)
	if test -n "$GCJ" && test "X$GCJ" != "Xno"; then



# Source file extension for Java test sources.
ac_ext=java

# Object file extension for compiled Java test sources.
objext=o
objext_GCJ=$objext

# Code to be used in simple compile tests
lt_simple_compile_test_code="class foo {}\n"

# Code to be used in simple link tests
lt_simple_link_test_code='public class conftest { public static void main(String[] argv) {}; }\n'

# ltmain only uses $CC for tagged configurations so make sure $CC is set.

# If no C compiler was specified, use CC.
LTCC=${LTCC-"$CC"}

# If no C compiler flags were specified, use CFLAGS.
LTCFLAGS=${LTCFLAGS-"$CFLAGS"}

# Allow CC to be a program name with arguments.
compiler=$CC


# save warnings/boilerplate of simple test code
ac_outfile=conftest.$ac_objext
printf "$lt_simple_compile_test_code" >conftest.$ac_ext
eval "$ac_compile" 2>&1 >/dev/null | $SED '/^$/d; /^ *+/d' >conftest.err
_lt_compiler_boilerplate=`cat conftest.err`
$rm conftest*

ac_outfile=conftest.$ac_objext
printf "$lt_simple_link_test_code" >conftest.$ac_ext
eval "$ac_link" 2>&1 >/dev/null | $SED '/^$/d; /^ *+/d' >conftest.err
_lt_linker_boilerplate=`cat conftest.err`
$rm conftest*


# Allow CC to be a program name with arguments.
lt_save_CC="$CC"
CC=${GCJ-"gcj"}
compiler=$CC
compiler_GCJ=$CC
for cc_temp in $compiler""; do
  case $cc_temp in
    compile | *[\\/]compile | ccache | *[\\/]ccache ) ;;
    distcc | *[\\/]distcc | purify | *[\\/]purify ) ;;
    \-*) ;;
    *) break;;
  esac
done
cc_basename=`$echo "X$cc_temp" | $Xsed -e 's%.*/%%' -e "s%^$host_alias-%%"`


# GCJ did not exist at the time GCC didn't implicitly link libc in.
archive_cmds_need_lc_GCJ=no

old_archive_cmds_GCJ=$old_archive_cmds

## CAVEAT EMPTOR:
## There is no encapsulation within the following macros, do not change
## the running order or otherwise move them around unless you know exactly
## what you are doing...

lt_prog_compiler_no_builtin_flag_GCJ=

if test "$GCC" = yes; then
  lt_prog_compiler_no_builtin_flag_GCJ=' -fno-builtin'


echo "$as_me:$LINENO: checking if $compiler supports -fno-rtti -fno-exceptions" >&5
echo $ECHO_N "checking if $compiler supports -fno-rtti -fno-exceptions... $ECHO_C" >&6
if test "${lt_cv_prog_compiler_rtti_exceptions+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  lt_cv_prog_compiler_rtti_exceptions=no
  ac_outfile=conftest.$ac_objext
   printf "$lt_simple_compile_test_code" > conftest.$ac_ext
   lt_compiler_flag="-fno-rtti -fno-exceptions"
   # Insert the option either (1) after the last *FLAGS variable, or
   # (2) before a word containing "conftest.", or (3) at the end.
   # Note that $ac_compile itself does not contain backslashes and begins
   # with a dollar sign (not a hyphen), so the echo should work correctly.
   # The option is referenced via a variable to avoid confusing sed.
   lt_compile=`echo "$ac_compile" | $SED \
   -e 's:.*FLAGS}\{0,1\} :&$lt_compiler_flag :; t' \
   -e 's: [^ ]*conftest\.: $lt_compiler_flag&:; t' \
   -e 's:$: $lt_compiler_flag:'`
   (eval echo "\"\$as_me:25537: $lt_compile\"" >&5)
   (eval "$lt_compile" 2>conftest.err)
   ac_status=$?
   cat conftest.err >&5
   echo "$as_me:25541: \$? = $ac_status" >&5
   if (exit $ac_status) && test -s "$ac_outfile"; then
     # The compiler can only warn and ignore the option if not recognized
     # So say no if there are warnings other than the usual output.
     $echo "X$_lt_compiler_boilerplate" | $Xsed -e '/^$/d' >conftest.exp
     $SED '/^$/d; /^ *+/d' conftest.err >conftest.er2
     if test ! -s conftest.er2 || diff conftest.exp conftest.er2 >/dev/null; then
       lt_cv_prog_compiler_rtti_exceptions=yes
     fi
   fi
   $rm conftest*

fi
echo "$as_me:$LINENO: result: $lt_cv_prog_compiler_rtti_exceptions" >&5
echo "${ECHO_T}$lt_cv_prog_compiler_rtti_exceptions" >&6

if test x"$lt_cv_prog_compiler_rtti_exceptions" = xyes; then
    lt_prog_compiler_no_builtin_flag_GCJ="$lt_prog_compiler_no_builtin_flag_GCJ -fno-rtti -fno-exceptions"
else
    :
fi

fi

lt_prog_compiler_wl_GCJ=
lt_prog_compiler_pic_GCJ=
lt_prog_compiler_static_GCJ=

echo "$as_me:$LINENO: checking for $compiler option to produce PIC" >&5
echo $ECHO_N "checking for $compiler option to produce PIC... $ECHO_C" >&6

  if test "$GCC" = yes; then
    lt_prog_compiler_wl_GCJ='-Wl,'
    lt_prog_compiler_static_GCJ='-static'

    case $host_os in
      aix*)
      # All AIX code is PIC.
      if test "$host_cpu" = ia64; then
	# AIX 5 now supports IA64 processor
	lt_prog_compiler_static_GCJ='-Bstatic'
      fi
      ;;

    amigaos*)
      # FIXME: we need at least 68020 code to build shared libraries, but
      # adding the `-m68020' flag to GCC prevents building anything better,
      # like `-m68040'.
      lt_prog_compiler_pic_GCJ='-m68020 -resident32 -malways-restore-a4'
      ;;

    beos* | cygwin* | irix5* | irix6* | nonstopux* | osf3* | osf4* | osf5*)
      # PIC is the default for these OSes.
      ;;

    mingw* | pw32* | os2*)
      # This hack is so that the source file can tell whether it is being
      # built for inclusion in a dll (and should export symbols for example).
      lt_prog_compiler_pic_GCJ='-DDLL_EXPORT'
      ;;

    darwin* | rhapsody*)
      # PIC is the default on this platform
      # Common symbols not allowed in MH_DYLIB files
      lt_prog_compiler_pic_GCJ='-fno-common'
      ;;

    interix3*)
      # Interix 3.x gcc -fpic/-fPIC options generate broken code.
      # Instead, we relocate shared libraries at runtime.
      ;;

    msdosdjgpp*)
      # Just because we use GCC doesn't mean we suddenly get shared libraries
      # on systems that don't support them.
      lt_prog_compiler_can_build_shared_GCJ=no
      enable_shared=no
      ;;

    sysv4*MP*)
      if test -d /usr/nec; then
	lt_prog_compiler_pic_GCJ=-Kconform_pic
      fi
      ;;

    hpux*)
      # PIC is the default for IA64 HP-UX and 64-bit HP-UX, but
      # not for PA HP-UX.
      case $host_cpu in
      hppa*64*|ia64*)
	# +Z the default
	;;
      *)
	lt_prog_compiler_pic_GCJ='-fPIC'
	;;
      esac
      ;;

    *)
      lt_prog_compiler_pic_GCJ='-fPIC'
      ;;
    esac
  else
    # PORTME Check for flag to pass linker flags through the system compiler.
    case $host_os in
    aix*)
      lt_prog_compiler_wl_GCJ='-Wl,'
      if test "$host_cpu" = ia64; then
	# AIX 5 now supports IA64 processor
	lt_prog_compiler_static_GCJ='-Bstatic'
      else
	lt_prog_compiler_static_GCJ='-bnso -bI:/lib/syscalls.exp'
      fi
      ;;
      darwin*)
        # PIC is the default on this platform
        # Common symbols not allowed in MH_DYLIB files
       case $cc_basename in
         xlc*)
         lt_prog_compiler_pic_GCJ='-qnocommon'
         lt_prog_compiler_wl_GCJ='-Wl,'
         ;;
       esac
       ;;

    mingw* | pw32* | os2*)
      # This hack is so that the source file can tell whether it is being
      # built for inclusion in a dll (and should export symbols for example).
      lt_prog_compiler_pic_GCJ='-DDLL_EXPORT'
      ;;

    hpux9* | hpux10* | hpux11*)
      lt_prog_compiler_wl_GCJ='-Wl,'
      # PIC is the default for IA64 HP-UX and 64-bit HP-UX, but
      # not for PA HP-UX.
      case $host_cpu in
      hppa*64*|ia64*)
	# +Z the default
	;;
      *)
	lt_prog_compiler_pic_GCJ='+Z'
	;;
      esac
      # Is there a better lt_prog_compiler_static that works with the bundled CC?
      lt_prog_compiler_static_GCJ='${wl}-a ${wl}archive'
      ;;

    irix5* | irix6* | nonstopux*)
      lt_prog_compiler_wl_GCJ='-Wl,'
      # PIC (with -KPIC) is the default.
      lt_prog_compiler_static_GCJ='-non_shared'
      ;;

    newsos6)
      lt_prog_compiler_pic_GCJ='-KPIC'
      lt_prog_compiler_static_GCJ='-Bstatic'
      ;;

    linux*)
      case $cc_basename in
      icc* | ecc*)
	lt_prog_compiler_wl_GCJ='-Wl,'
	lt_prog_compiler_pic_GCJ='-KPIC'
	lt_prog_compiler_static_GCJ='-static'
        ;;
      pgcc* | pgf77* | pgf90* | pgf95*)
        # Portland Group compilers (*not* the Pentium gcc compiler,
	# which looks to be a dead project)
	lt_prog_compiler_wl_GCJ='-Wl,'
	lt_prog_compiler_pic_GCJ='-fpic'
	lt_prog_compiler_static_GCJ='-Bstatic'
        ;;
      ccc*)
        lt_prog_compiler_wl_GCJ='-Wl,'
        # All Alpha code is PIC.
        lt_prog_compiler_static_GCJ='-non_shared'
        ;;
      esac
      ;;

    osf3* | osf4* | osf5*)
      lt_prog_compiler_wl_GCJ='-Wl,'
      # All OSF/1 code is PIC.
      lt_prog_compiler_static_GCJ='-non_shared'
      ;;

    solaris*)
      lt_prog_compiler_pic_GCJ='-KPIC'
      lt_prog_compiler_static_GCJ='-Bstatic'
      case $cc_basename in
      f77* | f90* | f95*)
	lt_prog_compiler_wl_GCJ='-Qoption ld ';;
      *)
	lt_prog_compiler_wl_GCJ='-Wl,';;
      esac
      ;;

    sunos4*)
      lt_prog_compiler_wl_GCJ='-Qoption ld '
      lt_prog_compiler_pic_GCJ='-PIC'
      lt_prog_compiler_static_GCJ='-Bstatic'
      ;;

    sysv4 | sysv4.2uw2* | sysv4.3*)
      lt_prog_compiler_wl_GCJ='-Wl,'
      lt_prog_compiler_pic_GCJ='-KPIC'
      lt_prog_compiler_static_GCJ='-Bstatic'
      ;;

    sysv4*MP*)
      if test -d /usr/nec ;then
	lt_prog_compiler_pic_GCJ='-Kconform_pic'
	lt_prog_compiler_static_GCJ='-Bstatic'
      fi
      ;;

    sysv5* | unixware* | sco3.2v5* | sco5v6* | OpenUNIX*)
      lt_prog_compiler_wl_GCJ='-Wl,'
      lt_prog_compiler_pic_GCJ='-KPIC'
      lt_prog_compiler_static_GCJ='-Bstatic'
      ;;

    unicos*)
      lt_prog_compiler_wl_GCJ='-Wl,'
      lt_prog_compiler_can_build_shared_GCJ=no
      ;;

    uts4*)
      lt_prog_compiler_pic_GCJ='-pic'
      lt_prog_compiler_static_GCJ='-Bstatic'
      ;;

    *)
      lt_prog_compiler_can_build_shared_GCJ=no
      ;;
    esac
  fi

echo "$as_me:$LINENO: result: $lt_prog_compiler_pic_GCJ" >&5
echo "${ECHO_T}$lt_prog_compiler_pic_GCJ" >&6

#
# Check to make sure the PIC flag actually works.
#
if test -n "$lt_prog_compiler_pic_GCJ"; then

echo "$as_me:$LINENO: checking if $compiler PIC flag $lt_prog_compiler_pic_GCJ works" >&5
echo $ECHO_N "checking if $compiler PIC flag $lt_prog_compiler_pic_GCJ works... $ECHO_C" >&6
if test "${lt_prog_compiler_pic_works_GCJ+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  lt_prog_compiler_pic_works_GCJ=no
  ac_outfile=conftest.$ac_objext
   printf "$lt_simple_compile_test_code" > conftest.$ac_ext
   lt_compiler_flag="$lt_prog_compiler_pic_GCJ"
   # Insert the option either (1) after the last *FLAGS variable, or
   # (2) before a word containing "conftest.", or (3) at the end.
   # Note that $ac_compile itself does not contain backslashes and begins
   # with a dollar sign (not a hyphen), so the echo should work correctly.
   # The option is referenced via a variable to avoid confusing sed.
   lt_compile=`echo "$ac_compile" | $SED \
   -e 's:.*FLAGS}\{0,1\} :&$lt_compiler_flag :; t' \
   -e 's: [^ ]*conftest\.: $lt_compiler_flag&:; t' \
   -e 's:$: $lt_compiler_flag:'`
   (eval echo "\"\$as_me:25805: $lt_compile\"" >&5)
   (eval "$lt_compile" 2>conftest.err)
   ac_status=$?
   cat conftest.err >&5
   echo "$as_me:25809: \$? = $ac_status" >&5
   if (exit $ac_status) && test -s "$ac_outfile"; then
     # The compiler can only warn and ignore the option if not recognized
     # So say no if there are warnings other than the usual output.
     $echo "X$_lt_compiler_boilerplate" | $Xsed -e '/^$/d' >conftest.exp
     $SED '/^$/d; /^ *+/d' conftest.err >conftest.er2
     if test ! -s conftest.er2 || diff conftest.exp conftest.er2 >/dev/null; then
       lt_prog_compiler_pic_works_GCJ=yes
     fi
   fi
   $rm conftest*

fi
echo "$as_me:$LINENO: result: $lt_prog_compiler_pic_works_GCJ" >&5
echo "${ECHO_T}$lt_prog_compiler_pic_works_GCJ" >&6

if test x"$lt_prog_compiler_pic_works_GCJ" = xyes; then
    case $lt_prog_compiler_pic_GCJ in
     "" | " "*) ;;
     *) lt_prog_compiler_pic_GCJ=" $lt_prog_compiler_pic_GCJ" ;;
     esac
else
    lt_prog_compiler_pic_GCJ=
     lt_prog_compiler_can_build_shared_GCJ=no
fi

fi
case $host_os in
  # For platforms which do not support PIC, -DPIC is meaningless:
  *djgpp*)
    lt_prog_compiler_pic_GCJ=
    ;;
  *)
    lt_prog_compiler_pic_GCJ="$lt_prog_compiler_pic_GCJ"
    ;;
esac

#
# Check to make sure the static flag actually works.
#
wl=$lt_prog_compiler_wl_GCJ eval lt_tmp_static_flag=\"$lt_prog_compiler_static_GCJ\"
echo "$as_me:$LINENO: checking if $compiler static flag $lt_tmp_static_flag works" >&5
echo $ECHO_N "checking if $compiler static flag $lt_tmp_static_flag works... $ECHO_C" >&6
if test "${lt_prog_compiler_static_works_GCJ+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  lt_prog_compiler_static_works_GCJ=no
   save_LDFLAGS="$LDFLAGS"
   LDFLAGS="$LDFLAGS $lt_tmp_static_flag"
   printf "$lt_simple_link_test_code" > conftest.$ac_ext
   if (eval $ac_link 2>conftest.err) && test -s conftest$ac_exeext; then
     # The linker can only warn and ignore the option if not recognized
     # So say no if there are warnings
     if test -s conftest.err; then
       # Append any errors to the config.log.
       cat conftest.err 1>&5
       $echo "X$_lt_linker_boilerplate" | $Xsed -e '/^$/d' > conftest.exp
       $SED '/^$/d; /^ *+/d' conftest.err >conftest.er2
       if diff conftest.exp conftest.er2 >/dev/null; then
         lt_prog_compiler_static_works_GCJ=yes
       fi
     else
       lt_prog_compiler_static_works_GCJ=yes
     fi
   fi
   $rm conftest*
   LDFLAGS="$save_LDFLAGS"

fi
echo "$as_me:$LINENO: result: $lt_prog_compiler_static_works_GCJ" >&5
echo "${ECHO_T}$lt_prog_compiler_static_works_GCJ" >&6

if test x"$lt_prog_compiler_static_works_GCJ" = xyes; then
    :
else
    lt_prog_compiler_static_GCJ=
fi


echo "$as_me:$LINENO: checking if $compiler supports -c -o file.$ac_objext" >&5
echo $ECHO_N "checking if $compiler supports -c -o file.$ac_objext... $ECHO_C" >&6
if test "${lt_cv_prog_compiler_c_o_GCJ+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  lt_cv_prog_compiler_c_o_GCJ=no
   $rm -r conftest 2>/dev/null
   mkdir conftest
   cd conftest
   mkdir out
   printf "$lt_simple_compile_test_code" > conftest.$ac_ext

   lt_compiler_flag="-o out/conftest2.$ac_objext"
   # Insert the option either (1) after the last *FLAGS variable, or
   # (2) before a word containing "conftest.", or (3) at the end.
   # Note that $ac_compile itself does not contain backslashes and begins
   # with a dollar sign (not a hyphen), so the echo should work correctly.
   lt_compile=`echo "$ac_compile" | $SED \
   -e 's:.*FLAGS}\{0,1\} :&$lt_compiler_flag :; t' \
   -e 's: [^ ]*conftest\.: $lt_compiler_flag&:; t' \
   -e 's:$: $lt_compiler_flag:'`
   (eval echo "\"\$as_me:25909: $lt_compile\"" >&5)
   (eval "$lt_compile" 2>out/conftest.err)
   ac_status=$?
   cat out/conftest.err >&5
   echo "$as_me:25913: \$? = $ac_status" >&5
   if (exit $ac_status) && test -s out/conftest2.$ac_objext
   then
     # The compiler can only warn and ignore the option if not recognized
     # So say no if there are warnings
     $echo "X$_lt_compiler_boilerplate" | $Xsed -e '/^$/d' > out/conftest.exp
     $SED '/^$/d; /^ *+/d' out/conftest.err >out/conftest.er2
     if test ! -s out/conftest.er2 || diff out/conftest.exp out/conftest.er2 >/dev/null; then
       lt_cv_prog_compiler_c_o_GCJ=yes
     fi
   fi
   chmod u+w . 2>&5
   $rm conftest*
   # SGI C++ compiler will create directory out/ii_files/ for
   # template instantiation
   test -d out/ii_files && $rm out/ii_files/* && rmdir out/ii_files
   $rm out/* && rmdir out
   cd ..
   rmdir conftest
   $rm conftest*

fi
echo "$as_me:$LINENO: result: $lt_cv_prog_compiler_c_o_GCJ" >&5
echo "${ECHO_T}$lt_cv_prog_compiler_c_o_GCJ" >&6


hard_links="nottested"
if test "$lt_cv_prog_compiler_c_o_GCJ" = no && test "$need_locks" != no; then
  # do not overwrite the value of need_locks provided by the user
  echo "$as_me:$LINENO: checking if we can lock with hard links" >&5
echo $ECHO_N "checking if we can lock with hard links... $ECHO_C" >&6
  hard_links=yes
  $rm conftest*
  ln conftest.a conftest.b 2>/dev/null && hard_links=no
  touch conftest.a
  ln conftest.a conftest.b 2>&5 || hard_links=no
  ln conftest.a conftest.b 2>/dev/null && hard_links=no
  echo "$as_me:$LINENO: result: $hard_links" >&5
echo "${ECHO_T}$hard_links" >&6
  if test "$hard_links" = no; then
    { echo "$as_me:$LINENO: WARNING: \`$CC' does not support \`-c -o', so \`make -j' may be unsafe" >&5
echo "$as_me: WARNING: \`$CC' does not support \`-c -o', so \`make -j' may be unsafe" >&2;}
    need_locks=warn
  fi
else
  need_locks=no
fi

echo "$as_me:$LINENO: checking whether the $compiler linker ($LD) supports shared libraries" >&5
echo $ECHO_N "checking whether the $compiler linker ($LD) supports shared libraries... $ECHO_C" >&6

  runpath_var=
  allow_undefined_flag_GCJ=
  enable_shared_with_static_runtimes_GCJ=no
  archive_cmds_GCJ=
  archive_expsym_cmds_GCJ=
  old_archive_From_new_cmds_GCJ=
  old_archive_from_expsyms_cmds_GCJ=
  export_dynamic_flag_spec_GCJ=
  whole_archive_flag_spec_GCJ=
  thread_safe_flag_spec_GCJ=
  hardcode_libdir_flag_spec_GCJ=
  hardcode_libdir_flag_spec_ld_GCJ=
  hardcode_libdir_separator_GCJ=
  hardcode_direct_GCJ=no
  hardcode_minus_L_GCJ=no
  hardcode_shlibpath_var_GCJ=unsupported
  link_all_deplibs_GCJ=unknown
  hardcode_automatic_GCJ=no
  module_cmds_GCJ=
  module_expsym_cmds_GCJ=
  always_export_symbols_GCJ=no
  export_symbols_cmds_GCJ='$NM $libobjs $convenience | $global_symbol_pipe | $SED '\''s/.* //'\'' | sort | uniq > $export_symbols'
  # include_expsyms should be a list of space-separated symbols to be *always*
  # included in the symbol list
  include_expsyms_GCJ=
  # exclude_expsyms can be an extended regexp of symbols to exclude
  # it will be wrapped by ` (' and `)$', so one must not match beginning or
  # end of line.  Example: `a|bc|.*d.*' will exclude the symbols `a' and `bc',
  # as well as any symbol that contains `d'.
  exclude_expsyms_GCJ="_GLOBAL_OFFSET_TABLE_"
  # Although _GLOBAL_OFFSET_TABLE_ is a valid symbol C name, most a.out
  # platforms (ab)use it in PIC code, but their linkers get confused if
  # the symbol is explicitly referenced.  Since portable code cannot
  # rely on this symbol name, it's probably fine to never include it in
  # preloaded symbol tables.
  extract_expsyms_cmds=
  # Just being paranoid about ensuring that cc_basename is set.
  for cc_temp in $compiler""; do
  case $cc_temp in
    compile | *[\\/]compile | ccache | *[\\/]ccache ) ;;
    distcc | *[\\/]distcc | purify | *[\\/]purify ) ;;
    \-*) ;;
    *) break;;
  esac
done
cc_basename=`$echo "X$cc_temp" | $Xsed -e 's%.*/%%' -e "s%^$host_alias-%%"`

  case $host_os in
  cygwin* | mingw* | pw32*)
    # FIXME: the MSVC++ port hasn't been tested in a loooong time
    # When not using gcc, we currently assume that we are using
    # Microsoft Visual C++.
    if test "$GCC" != yes; then
      with_gnu_ld=no
    fi
    ;;
  interix*)
    # we just hope/assume this is gcc and not c89 (= MSVC++)
    with_gnu_ld=yes
    ;;
  openbsd*)
    with_gnu_ld=no
    ;;
  esac

  ld_shlibs_GCJ=yes
  if test "$with_gnu_ld" = yes; then
    # If archive_cmds runs LD, not CC, wlarc should be empty
    wlarc='${wl}'

    # Set some defaults for GNU ld with shared library support. These
    # are reset later if shared libraries are not supported. Putting them
    # here allows them to be overridden if necessary.
    runpath_var=LD_RUN_PATH
    hardcode_libdir_flag_spec_GCJ='${wl}--rpath ${wl}$libdir'
    export_dynamic_flag_spec_GCJ='${wl}--export-dynamic'
    # ancient GNU ld didn't support --whole-archive et. al.
    if $LD --help 2>&1 | grep 'no-whole-archive' > /dev/null; then
	whole_archive_flag_spec_GCJ="$wlarc"'--whole-archive$convenience '"$wlarc"'--no-whole-archive'
      else
  	whole_archive_flag_spec_GCJ=
    fi
    supports_anon_versioning=no
    case `$LD -v 2>/dev/null` in
      *\ [01].* | *\ 2.[0-9].* | *\ 2.10.*) ;; # catch versions < 2.11
      *\ 2.11.93.0.2\ *) supports_anon_versioning=yes ;; # RH7.3 ...
      *\ 2.11.92.0.12\ *) supports_anon_versioning=yes ;; # Mandrake 8.2 ...
      *\ 2.11.*) ;; # other 2.11 versions
      *) supports_anon_versioning=yes ;;
    esac

    # See if GNU ld supports shared libraries.
    case $host_os in
    aix3* | aix4* | aix5*)
      # On AIX/PPC, the GNU linker is very broken
      if test "$host_cpu" != ia64; then
	ld_shlibs_GCJ=no
	cat <&2

*** Warning: the GNU linker, at least up to release 2.9.1, is reported
*** to be unable to reliably create shared libraries on AIX.
*** Therefore, libtool is disabling shared libraries support.  If you
*** really care for shared libraries, you may want to modify your PATH
*** so that a non-GNU linker is found, and then restart.

EOF
      fi
      ;;

    amigaos*)
      archive_cmds_GCJ='$rm $output_objdir/a2ixlibrary.data~$echo "#define NAME $libname" > $output_objdir/a2ixlibrary.data~$echo "#define LIBRARY_ID 1" >> $output_objdir/a2ixlibrary.data~$echo "#define VERSION $major" >> $output_objdir/a2ixlibrary.data~$echo "#define REVISION $revision" >> $output_objdir/a2ixlibrary.data~$AR $AR_FLAGS $lib $libobjs~$RANLIB $lib~(cd $output_objdir && a2ixlibrary -32)'
      hardcode_libdir_flag_spec_GCJ='-L$libdir'
      hardcode_minus_L_GCJ=yes

      # Samuel A. Falvo II  reports
      # that the semantics of dynamic libraries on AmigaOS, at least up
      # to version 4, is to share data among multiple programs linked
      # with the same dynamic library.  Since this doesn't match the
      # behavior of shared libraries on other platforms, we can't use
      # them.
      ld_shlibs_GCJ=no
      ;;

    beos*)
      if $LD --help 2>&1 | grep ': supported targets:.* elf' > /dev/null; then
	allow_undefined_flag_GCJ=unsupported
	# Joseph Beckenbach  says some releases of gcc
	# support --undefined.  This deserves some investigation.  FIXME
	archive_cmds_GCJ='$CC -nostart $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib'
      else
	ld_shlibs_GCJ=no
      fi
      ;;

    cygwin* | mingw* | pw32*)
      # _LT_AC_TAGVAR(hardcode_libdir_flag_spec, GCJ) is actually meaningless,
      # as there is no search path for DLLs.
      hardcode_libdir_flag_spec_GCJ='-L$libdir'
      allow_undefined_flag_GCJ=unsupported
      always_export_symbols_GCJ=no
      enable_shared_with_static_runtimes_GCJ=yes
      export_symbols_cmds_GCJ='$NM $libobjs $convenience | $global_symbol_pipe | $SED -e '\''/^[BCDGRS] /s/.* \([^ ]*\)/\1 DATA/'\'' | $SED -e '\''/^[AITW] /s/.* //'\'' | sort | uniq > $export_symbols'

      if $LD --help 2>&1 | grep 'auto-import' > /dev/null; then
        archive_cmds_GCJ='$CC -shared $libobjs $deplibs $compiler_flags -o $output_objdir/$soname ${wl}--enable-auto-image-base -Xlinker --out-implib -Xlinker $lib'
	# If the export-symbols file already is a .def file (1st line
	# is EXPORTS), use it as is; otherwise, prepend...
	archive_expsym_cmds_GCJ='if test "x`$SED 1q $export_symbols`" = xEXPORTS; then
	  cp $export_symbols $output_objdir/$soname.def;
	else
	  echo EXPORTS > $output_objdir/$soname.def;
	  cat $export_symbols >> $output_objdir/$soname.def;
	fi~
	$CC -shared $output_objdir/$soname.def $libobjs $deplibs $compiler_flags -o $output_objdir/$soname ${wl}--enable-auto-image-base -Xlinker --out-implib -Xlinker $lib'
      else
	ld_shlibs_GCJ=no
      fi
      ;;

    interix3*)
      hardcode_direct_GCJ=no
      hardcode_shlibpath_var_GCJ=no
      hardcode_libdir_flag_spec_GCJ='${wl}-rpath,$libdir'
      export_dynamic_flag_spec_GCJ='${wl}-E'
      # Hack: On Interix 3.x, we cannot compile PIC because of a broken gcc.
      # Instead, shared libraries are loaded at an image base (0x10000000 by
      # default) and relocated if they conflict, which is a slow very memory
      # consuming and fragmenting process.  To avoid this, we pick a random,
      # 256 KiB-aligned image base between 0x50000000 and 0x6FFC0000 at link
      # time.  Moving up from 0x10000000 also allows more sbrk(2) space.
      archive_cmds_GCJ='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags ${wl}-h,$soname ${wl}--image-base,`expr ${RANDOM-$$} % 4096 / 2 \* 262144 + 1342177280` -o $lib'
      archive_expsym_cmds_GCJ='sed "s,^,_," $export_symbols >$output_objdir/$soname.expsym~$CC -shared $pic_flag $libobjs $deplibs $compiler_flags ${wl}-h,$soname ${wl}--retain-symbols-file,$output_objdir/$soname.expsym ${wl}--image-base,`expr ${RANDOM-$$} % 4096 / 2 \* 262144 + 1342177280` -o $lib'
      ;;

    linux*)
      if $LD --help 2>&1 | grep ': supported targets:.* elf' > /dev/null; then
	tmp_addflag=
	case $cc_basename,$host_cpu in
	pgcc*)				# Portland Group C compiler
	  whole_archive_flag_spec_GCJ='${wl}--whole-archive`for conv in $convenience\"\"; do test  -n \"$conv\" && new_convenience=\"$new_convenience,$conv\"; done; $echo \"$new_convenience\"` ${wl}--no-whole-archive'
	  tmp_addflag=' $pic_flag'
	  ;;
	pgf77* | pgf90* | pgf95*)	# Portland Group f77 and f90 compilers
	  whole_archive_flag_spec_GCJ='${wl}--whole-archive`for conv in $convenience\"\"; do test  -n \"$conv\" && new_convenience=\"$new_convenience,$conv\"; done; $echo \"$new_convenience\"` ${wl}--no-whole-archive'
	  tmp_addflag=' $pic_flag -Mnomain' ;;
	ecc*,ia64* | icc*,ia64*)		# Intel C compiler on ia64
	  tmp_addflag=' -i_dynamic' ;;
	efc*,ia64* | ifort*,ia64*)	# Intel Fortran compiler on ia64
	  tmp_addflag=' -i_dynamic -nofor_main' ;;
	ifc* | ifort*)			# Intel Fortran compiler
	  tmp_addflag=' -nofor_main' ;;
	esac
	archive_cmds_GCJ='$CC -shared'"$tmp_addflag"' $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib'

	if test $supports_anon_versioning = yes; then
	  archive_expsym_cmds_GCJ='$echo "{ global:" > $output_objdir/$libname.ver~
  cat $export_symbols | sed -e "s/\(.*\)/\1;/" >> $output_objdir/$libname.ver~
  $echo "local: *; };" >> $output_objdir/$libname.ver~
	  $CC -shared'"$tmp_addflag"' $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-version-script ${wl}$output_objdir/$libname.ver -o $lib'
	fi
      else
	ld_shlibs_GCJ=no
      fi
      ;;

    netbsd*)
      if echo __ELF__ | $CC -E - | grep __ELF__ >/dev/null; then
	archive_cmds_GCJ='$LD -Bshareable $libobjs $deplibs $linker_flags -o $lib'
	wlarc=
      else
	archive_cmds_GCJ='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib'
	archive_expsym_cmds_GCJ='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-retain-symbols-file $wl$export_symbols -o $lib'
      fi
      ;;

    solaris*)
      if $LD -v 2>&1 | grep 'BFD 2\.8' > /dev/null; then
	ld_shlibs_GCJ=no
	cat <&2

*** Warning: The releases 2.8.* of the GNU linker cannot reliably
*** create shared libraries on Solaris systems.  Therefore, libtool
*** is disabling shared libraries support.  We urge you to upgrade GNU
*** binutils to release 2.9.1 or newer.  Another option is to modify
*** your PATH or compiler configuration so that the native linker is
*** used, and then restart.

EOF
      elif $LD --help 2>&1 | grep ': supported targets:.* elf' > /dev/null; then
	archive_cmds_GCJ='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib'
	archive_expsym_cmds_GCJ='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-retain-symbols-file $wl$export_symbols -o $lib'
      else
	ld_shlibs_GCJ=no
      fi
      ;;

    sysv5* | sco3.2v5* | sco5v6* | unixware* | OpenUNIX*)
      case `$LD -v 2>&1` in
        *\ [01].* | *\ 2.[0-9].* | *\ 2.1[0-5].*)
	ld_shlibs_GCJ=no
	cat <<_LT_EOF 1>&2

*** Warning: Releases of the GNU linker prior to 2.16.91.0.3 can not
*** reliably create shared libraries on SCO systems.  Therefore, libtool
*** is disabling shared libraries support.  We urge you to upgrade GNU
*** binutils to release 2.16.91.0.3 or newer.  Another option is to modify
*** your PATH or compiler configuration so that the native linker is
*** used, and then restart.

_LT_EOF
	;;
	*)
	  if $LD --help 2>&1 | grep ': supported targets:.* elf' > /dev/null; then
	    hardcode_libdir_flag_spec_GCJ='`test -z "$SCOABSPATH" && echo ${wl}-rpath,$libdir`'
	    archive_cmds_GCJ='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname,\${SCOABSPATH:+${install_libdir}/}$soname -o $lib'
	    archive_expsym_cmds_GCJ='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname,\${SCOABSPATH:+${install_libdir}/}$soname,-retain-symbols-file,$export_symbols -o $lib'
	  else
	    ld_shlibs_GCJ=no
	  fi
	;;
      esac
      ;;

    sunos4*)
      archive_cmds_GCJ='$LD -assert pure-text -Bshareable -o $lib $libobjs $deplibs $linker_flags'
      wlarc=
      hardcode_direct_GCJ=yes
      hardcode_shlibpath_var_GCJ=no
      ;;

    *)
      if $LD --help 2>&1 | grep ': supported targets:.* elf' > /dev/null; then
	archive_cmds_GCJ='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib'
	archive_expsym_cmds_GCJ='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-retain-symbols-file $wl$export_symbols -o $lib'
      else
	ld_shlibs_GCJ=no
      fi
      ;;
    esac

    if test "$ld_shlibs_GCJ" = no; then
      runpath_var=
      hardcode_libdir_flag_spec_GCJ=
      export_dynamic_flag_spec_GCJ=
      whole_archive_flag_spec_GCJ=
    fi
  else
    # PORTME fill in a description of your system's linker (not GNU ld)
    case $host_os in
    aix3*)
      allow_undefined_flag_GCJ=unsupported
      always_export_symbols_GCJ=yes
      archive_expsym_cmds_GCJ='$LD -o $output_objdir/$soname $libobjs $deplibs $linker_flags -bE:$export_symbols -T512 -H512 -bM:SRE~$AR $AR_FLAGS $lib $output_objdir/$soname'
      # Note: this linker hardcodes the directories in LIBPATH if there
      # are no directories specified by -L.
      hardcode_minus_L_GCJ=yes
      if test "$GCC" = yes && test -z "$lt_prog_compiler_static"; then
	# Neither direct hardcoding nor static linking is supported with a
	# broken collect2.
	hardcode_direct_GCJ=unsupported
      fi
      ;;

    aix4* | aix5*)
      if test "$host_cpu" = ia64; then
	# On IA64, the linker does run time linking by default, so we don't
	# have to do anything special.
	aix_use_runtimelinking=no
	exp_sym_flag='-Bexport'
	no_entry_flag=""
      else
	# If we're using GNU nm, then we don't want the "-C" option.
	# -C means demangle to AIX nm, but means don't demangle with GNU nm
	if $NM -V 2>&1 | grep 'GNU' > /dev/null; then
	  export_symbols_cmds_GCJ='$NM -Bpg $libobjs $convenience | awk '\''{ if (((\$2 == "T") || (\$2 == "D") || (\$2 == "B")) && (substr(\$3,1,1) != ".")) { print \$3 } }'\'' | sort -u > $export_symbols'
	else
	  export_symbols_cmds_GCJ='$NM -BCpg $libobjs $convenience | awk '\''{ if (((\$2 == "T") || (\$2 == "D") || (\$2 == "B")) && (substr(\$3,1,1) != ".")) { print \$3 } }'\'' | sort -u > $export_symbols'
	fi
	aix_use_runtimelinking=no

	# Test if we are trying to use run time linking or normal
	# AIX style linking. If -brtl is somewhere in LDFLAGS, we
	# need to do runtime linking.
	case $host_os in aix4.[23]|aix4.[23].*|aix5*)
	  for ld_flag in $LDFLAGS; do
  	  if (test $ld_flag = "-brtl" || test $ld_flag = "-Wl,-brtl"); then
  	    aix_use_runtimelinking=yes
  	    break
  	  fi
	  done
	  ;;
	esac

	exp_sym_flag='-bexport'
	no_entry_flag='-bnoentry'
      fi

      # When large executables or shared objects are built, AIX ld can
      # have problems creating the table of contents.  If linking a library
      # or program results in "error TOC overflow" add -mminimal-toc to
      # CXXFLAGS/CFLAGS for g++/gcc.  In the cases where that is not
      # enough to fix the problem, add -Wl,-bbigtoc to LDFLAGS.

      archive_cmds_GCJ=''
      hardcode_direct_GCJ=yes
      hardcode_libdir_separator_GCJ=':'
      link_all_deplibs_GCJ=yes

      if test "$GCC" = yes; then
	case $host_os in aix4.[012]|aix4.[012].*)
	# We only want to do this on AIX 4.2 and lower, the check
	# below for broken collect2 doesn't work under 4.3+
	  collect2name=`${CC} -print-prog-name=collect2`
	  if test -f "$collect2name" && \
  	   strings "$collect2name" | grep resolve_lib_name >/dev/null
	  then
  	  # We have reworked collect2
  	  hardcode_direct_GCJ=yes
	  else
  	  # We have old collect2
  	  hardcode_direct_GCJ=unsupported
  	  # It fails to find uninstalled libraries when the uninstalled
  	  # path is not listed in the libpath.  Setting hardcode_minus_L
  	  # to unsupported forces relinking
  	  hardcode_minus_L_GCJ=yes
  	  hardcode_libdir_flag_spec_GCJ='-L$libdir'
  	  hardcode_libdir_separator_GCJ=
	  fi
	  ;;
	esac
	shared_flag='-shared'
	if test "$aix_use_runtimelinking" = yes; then
	  shared_flag="$shared_flag "'${wl}-G'
	fi
      else
	# not using gcc
	if test "$host_cpu" = ia64; then
  	# VisualAge C++, Version 5.5 for AIX 5L for IA-64, Beta 3 Release
  	# chokes on -Wl,-G. The following line is correct:
	  shared_flag='-G'
	else
	  if test "$aix_use_runtimelinking" = yes; then
	    shared_flag='${wl}-G'
	  else
	    shared_flag='${wl}-bM:SRE'
	  fi
	fi
      fi

      # It seems that -bexpall does not export symbols beginning with
      # underscore (_), so it is better to generate a list of symbols to export.
      always_export_symbols_GCJ=yes
      if test "$aix_use_runtimelinking" = yes; then
	# Warning - without using the other runtime loading flags (-brtl),
	# -berok will link without error, but may produce a broken library.
	allow_undefined_flag_GCJ='-berok'
       # Determine the default libpath from the value encoded in an empty executable.
       cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */

int
main ()
{

  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then

aix_libpath=`dump -H conftest$ac_exeext 2>/dev/null | $SED -n -e '/Import File Strings/,/^$/ { /^0/ { s/^0  *\(.*\)$/\1/; p; }
}'`
# Check for a 64-bit object if we didn't find anything.
if test -z "$aix_libpath"; then aix_libpath=`dump -HX64 conftest$ac_exeext 2>/dev/null | $SED -n -e '/Import File Strings/,/^$/ { /^0/ { s/^0  *\(.*\)$/\1/; p; }
}'`; fi
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
if test -z "$aix_libpath"; then aix_libpath="/usr/lib:/lib"; fi

       hardcode_libdir_flag_spec_GCJ='${wl}-blibpath:$libdir:'"$aix_libpath"
	archive_expsym_cmds_GCJ="\$CC"' -o $output_objdir/$soname $libobjs $deplibs '"\${wl}$no_entry_flag"' $compiler_flags `if test "x${allow_undefined_flag}" != "x"; then echo "${wl}${allow_undefined_flag}"; else :; fi` '"\${wl}$exp_sym_flag:\$export_symbols $shared_flag"
       else
	if test "$host_cpu" = ia64; then
	  hardcode_libdir_flag_spec_GCJ='${wl}-R $libdir:/usr/lib:/lib'
	  allow_undefined_flag_GCJ="-z nodefs"
	  archive_expsym_cmds_GCJ="\$CC $shared_flag"' -o $output_objdir/$soname $libobjs $deplibs '"\${wl}$no_entry_flag"' $compiler_flags ${wl}${allow_undefined_flag} '"\${wl}$exp_sym_flag:\$export_symbols"
	else
	 # Determine the default libpath from the value encoded in an empty executable.
	 cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */

int
main ()
{

  ;
  return 0;
}
_ACEOF
rm -f conftest.$ac_objext conftest$ac_exeext
if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
  (eval $ac_link) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest$ac_exeext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then

aix_libpath=`dump -H conftest$ac_exeext 2>/dev/null | $SED -n -e '/Import File Strings/,/^$/ { /^0/ { s/^0  *\(.*\)$/\1/; p; }
}'`
# Check for a 64-bit object if we didn't find anything.
if test -z "$aix_libpath"; then aix_libpath=`dump -HX64 conftest$ac_exeext 2>/dev/null | $SED -n -e '/Import File Strings/,/^$/ { /^0/ { s/^0  *\(.*\)$/\1/; p; }
}'`; fi
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

fi
rm -f conftest.err conftest.$ac_objext \
      conftest$ac_exeext conftest.$ac_ext
if test -z "$aix_libpath"; then aix_libpath="/usr/lib:/lib"; fi

	 hardcode_libdir_flag_spec_GCJ='${wl}-blibpath:$libdir:'"$aix_libpath"
	  # Warning - without using the other run time loading flags,
	  # -berok will link without error, but may produce a broken library.
	  no_undefined_flag_GCJ=' ${wl}-bernotok'
	  allow_undefined_flag_GCJ=' ${wl}-berok'
	  # Exported symbols can be pulled into shared objects from archives
	  whole_archive_flag_spec_GCJ='$convenience'
	  archive_cmds_need_lc_GCJ=yes
	  # This is similar to how AIX traditionally builds its shared libraries.
	  archive_expsym_cmds_GCJ="\$CC $shared_flag"' -o $output_objdir/$soname $libobjs $deplibs ${wl}-bnoentry $compiler_flags ${wl}-bE:$export_symbols${allow_undefined_flag}~$AR $AR_FLAGS $output_objdir/$libname$release.a $output_objdir/$soname'
	fi
      fi
      ;;

    amigaos*)
      archive_cmds_GCJ='$rm $output_objdir/a2ixlibrary.data~$echo "#define NAME $libname" > $output_objdir/a2ixlibrary.data~$echo "#define LIBRARY_ID 1" >> $output_objdir/a2ixlibrary.data~$echo "#define VERSION $major" >> $output_objdir/a2ixlibrary.data~$echo "#define REVISION $revision" >> $output_objdir/a2ixlibrary.data~$AR $AR_FLAGS $lib $libobjs~$RANLIB $lib~(cd $output_objdir && a2ixlibrary -32)'
      hardcode_libdir_flag_spec_GCJ='-L$libdir'
      hardcode_minus_L_GCJ=yes
      # see comment about different semantics on the GNU ld section
      ld_shlibs_GCJ=no
      ;;

    bsdi[45]*)
      export_dynamic_flag_spec_GCJ=-rdynamic
      ;;

    cygwin* | mingw* | pw32*)
      # When not using gcc, we currently assume that we are using
      # Microsoft Visual C++.
      # hardcode_libdir_flag_spec is actually meaningless, as there is
      # no search path for DLLs.
      hardcode_libdir_flag_spec_GCJ=' '
      allow_undefined_flag_GCJ=unsupported
      # Tell ltmain to make .lib files, not .a files.
      libext=lib
      # Tell ltmain to make .dll files, not .so files.
      shrext_cmds=".dll"
      # FIXME: Setting linknames here is a bad hack.
      archive_cmds_GCJ='$CC -o $lib $libobjs $compiler_flags `echo "$deplibs" | $SED -e '\''s/ -lc$//'\''` -link -dll~linknames='
      # The linker will automatically build a .lib file if we build a DLL.
      old_archive_From_new_cmds_GCJ='true'
      # FIXME: Should let the user specify the lib program.
      old_archive_cmds_GCJ='lib /OUT:$oldlib$oldobjs$old_deplibs'
      fix_srcfile_path_GCJ='`cygpath -w "$srcfile"`'
      enable_shared_with_static_runtimes_GCJ=yes
      ;;

    darwin* | rhapsody*)
      case $host_os in
        rhapsody* | darwin1.[012])
         allow_undefined_flag_GCJ='${wl}-undefined ${wl}suppress'
         ;;
       *) # Darwin 1.3 on
         if test -z ${MACOSX_DEPLOYMENT_TARGET} ; then
           allow_undefined_flag_GCJ='${wl}-flat_namespace ${wl}-undefined ${wl}suppress'
         else
           case ${MACOSX_DEPLOYMENT_TARGET} in
             10.[012])
               allow_undefined_flag_GCJ='${wl}-flat_namespace ${wl}-undefined ${wl}suppress'
               ;;
             10.*)
               allow_undefined_flag_GCJ='${wl}-undefined ${wl}dynamic_lookup'
               ;;
           esac
         fi
         ;;
      esac
      archive_cmds_need_lc_GCJ=no
      hardcode_direct_GCJ=no
      hardcode_automatic_GCJ=yes
      hardcode_shlibpath_var_GCJ=unsupported
      whole_archive_flag_spec_GCJ=''
      link_all_deplibs_GCJ=yes
    if test "$GCC" = yes ; then
    	output_verbose_link_cmd='echo'
        archive_cmds_GCJ='$CC -dynamiclib $allow_undefined_flag -o $lib $libobjs $deplibs $compiler_flags -install_name $rpath/$soname $verstring'
      module_cmds_GCJ='$CC $allow_undefined_flag -o $lib -bundle $libobjs $deplibs$compiler_flags'
      # Don't fix this by using the ld -exported_symbols_list flag, it doesn't exist in older darwin lds
      archive_expsym_cmds_GCJ='sed -e "s,#.*,," -e "s,^[    ]*,," -e "s,^\(..*\),_&," < $export_symbols > $output_objdir/${libname}-symbols.expsym~$CC -dynamiclib $allow_undefined_flag -o $lib $libobjs $deplibs $compiler_flags -install_name $rpath/$soname $verstring~nmedit -s $output_objdir/${libname}-symbols.expsym ${lib}'
      module_expsym_cmds_GCJ='sed -e "s,#.*,," -e "s,^[    ]*,," -e "s,^\(..*\),_&," < $export_symbols > $output_objdir/${libname}-symbols.expsym~$CC $allow_undefined_flag  -o $lib -bundle $libobjs $deplibs$compiler_flags~nmedit -s $output_objdir/${libname}-symbols.expsym ${lib}'
    else
      case $cc_basename in
        xlc*)
         output_verbose_link_cmd='echo'
         archive_cmds_GCJ='$CC -qmkshrobj $allow_undefined_flag -o $lib $libobjs $deplibs $compiler_flags ${wl}-install_name ${wl}`echo $rpath/$soname` $verstring'
         module_cmds_GCJ='$CC $allow_undefined_flag -o $lib -bundle $libobjs $deplibs$compiler_flags'
          # Don't fix this by using the ld -exported_symbols_list flag, it doesn't exist in older darwin lds
         archive_expsym_cmds_GCJ='sed -e "s,#.*,," -e "s,^[    ]*,," -e "s,^\(..*\),_&," < $export_symbols > $output_objdir/${libname}-symbols.expsym~$CC -qmkshrobj $allow_undefined_flag -o $lib $libobjs $deplibs $compiler_flags ${wl}-install_name ${wl}$rpath/$soname $verstring~nmedit -s $output_objdir/${libname}-symbols.expsym ${lib}'
          module_expsym_cmds_GCJ='sed -e "s,#.*,," -e "s,^[    ]*,," -e "s,^\(..*\),_&," < $export_symbols > $output_objdir/${libname}-symbols.expsym~$CC $allow_undefined_flag  -o $lib -bundle $libobjs $deplibs$compiler_flags~nmedit -s $output_objdir/${libname}-symbols.expsym ${lib}'
          ;;
       *)
         ld_shlibs_GCJ=no
          ;;
      esac
    fi
      ;;

    dgux*)
      archive_cmds_GCJ='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags'
      hardcode_libdir_flag_spec_GCJ='-L$libdir'
      hardcode_shlibpath_var_GCJ=no
      ;;

    freebsd1*)
      ld_shlibs_GCJ=no
      ;;

    # FreeBSD 2.2.[012] allows us to include c++rt0.o to get C++ constructor
    # support.  Future versions do this automatically, but an explicit c++rt0.o
    # does not break anything, and helps significantly (at the cost of a little
    # extra space).
    freebsd2.2*)
      archive_cmds_GCJ='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags /usr/lib/c++rt0.o'
      hardcode_libdir_flag_spec_GCJ='-R$libdir'
      hardcode_direct_GCJ=yes
      hardcode_shlibpath_var_GCJ=no
      ;;

    # Unfortunately, older versions of FreeBSD 2 do not have this feature.
    freebsd2*)
      archive_cmds_GCJ='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags'
      hardcode_direct_GCJ=yes
      hardcode_minus_L_GCJ=yes
      hardcode_shlibpath_var_GCJ=no
      ;;

    # FreeBSD 3 and greater uses gcc -shared to do shared libraries.
    freebsd* | kfreebsd*-gnu | dragonfly*)
      archive_cmds_GCJ='$CC -shared -o $lib $libobjs $deplibs $compiler_flags'
      hardcode_libdir_flag_spec_GCJ='-R$libdir'
      hardcode_direct_GCJ=yes
      hardcode_shlibpath_var_GCJ=no
      ;;

    hpux9*)
      if test "$GCC" = yes; then
	archive_cmds_GCJ='$rm $output_objdir/$soname~$CC -shared -fPIC ${wl}+b ${wl}$install_libdir -o $output_objdir/$soname $libobjs $deplibs $compiler_flags~test $output_objdir/$soname = $lib || mv $output_objdir/$soname $lib'
      else
	archive_cmds_GCJ='$rm $output_objdir/$soname~$LD -b +b $install_libdir -o $output_objdir/$soname $libobjs $deplibs $linker_flags~test $output_objdir/$soname = $lib || mv $output_objdir/$soname $lib'
      fi
      hardcode_libdir_flag_spec_GCJ='${wl}+b ${wl}$libdir'
      hardcode_libdir_separator_GCJ=:
      hardcode_direct_GCJ=yes

      # hardcode_minus_L: Not really in the search PATH,
      # but as the default location of the library.
      hardcode_minus_L_GCJ=yes
      export_dynamic_flag_spec_GCJ='${wl}-E'
      ;;

    hpux10*)
      if test "$GCC" = yes -a "$with_gnu_ld" = no; then
	archive_cmds_GCJ='$CC -shared -fPIC ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $libobjs $deplibs $compiler_flags'
      else
	archive_cmds_GCJ='$LD -b +h $soname +b $install_libdir -o $lib $libobjs $deplibs $linker_flags'
      fi
      if test "$with_gnu_ld" = no; then
	hardcode_libdir_flag_spec_GCJ='${wl}+b ${wl}$libdir'
	hardcode_libdir_separator_GCJ=:

	hardcode_direct_GCJ=yes
	export_dynamic_flag_spec_GCJ='${wl}-E'

	# hardcode_minus_L: Not really in the search PATH,
	# but as the default location of the library.
	hardcode_minus_L_GCJ=yes
      fi
      ;;

    hpux11*)
      if test "$GCC" = yes -a "$with_gnu_ld" = no; then
	case $host_cpu in
	hppa*64*)
	  archive_cmds_GCJ='$CC -shared ${wl}+h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags'
	  ;;
	ia64*)
	  archive_cmds_GCJ='$CC -shared ${wl}+h ${wl}$soname ${wl}+nodefaultrpath -o $lib $libobjs $deplibs $compiler_flags'
	  ;;
	*)
	  archive_cmds_GCJ='$CC -shared -fPIC ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $libobjs $deplibs $compiler_flags'
	  ;;
	esac
      else
	case $host_cpu in
	hppa*64*)
	  archive_cmds_GCJ='$CC -b ${wl}+h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags'
	  ;;
	ia64*)
	  archive_cmds_GCJ='$CC -b ${wl}+h ${wl}$soname ${wl}+nodefaultrpath -o $lib $libobjs $deplibs $compiler_flags'
	  ;;
	*)
	  archive_cmds_GCJ='$CC -b ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $libobjs $deplibs $compiler_flags'
	  ;;
	esac
      fi
      if test "$with_gnu_ld" = no; then
	hardcode_libdir_flag_spec_GCJ='${wl}+b ${wl}$libdir'
	hardcode_libdir_separator_GCJ=:

	case $host_cpu in
	hppa*64*|ia64*)
	  hardcode_libdir_flag_spec_ld_GCJ='+b $libdir'
	  hardcode_direct_GCJ=no
	  hardcode_shlibpath_var_GCJ=no
	  ;;
	*)
	  hardcode_direct_GCJ=yes
	  export_dynamic_flag_spec_GCJ='${wl}-E'

	  # hardcode_minus_L: Not really in the search PATH,
	  # but as the default location of the library.
	  hardcode_minus_L_GCJ=yes
	  ;;
	esac
      fi
      ;;

    irix5* | irix6* | nonstopux*)
      if test "$GCC" = yes; then
	archive_cmds_GCJ='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && echo ${wl}-set_version ${wl}$verstring` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib'
      else
	archive_cmds_GCJ='$LD -shared $libobjs $deplibs $linker_flags -soname $soname `test -n "$verstring" && echo -set_version $verstring` -update_registry ${output_objdir}/so_locations -o $lib'
	hardcode_libdir_flag_spec_ld_GCJ='-rpath $libdir'
      fi
      hardcode_libdir_flag_spec_GCJ='${wl}-rpath ${wl}$libdir'
      hardcode_libdir_separator_GCJ=:
      link_all_deplibs_GCJ=yes
      ;;

    netbsd*)
      if echo __ELF__ | $CC -E - | grep __ELF__ >/dev/null; then
	archive_cmds_GCJ='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags'  # a.out
      else
	archive_cmds_GCJ='$LD -shared -o $lib $libobjs $deplibs $linker_flags'      # ELF
      fi
      hardcode_libdir_flag_spec_GCJ='-R$libdir'
      hardcode_direct_GCJ=yes
      hardcode_shlibpath_var_GCJ=no
      ;;

    newsos6)
      archive_cmds_GCJ='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags'
      hardcode_direct_GCJ=yes
      hardcode_libdir_flag_spec_GCJ='${wl}-rpath ${wl}$libdir'
      hardcode_libdir_separator_GCJ=:
      hardcode_shlibpath_var_GCJ=no
      ;;

    openbsd*)
      hardcode_direct_GCJ=yes
      hardcode_shlibpath_var_GCJ=no
      if test -z "`echo __ELF__ | $CC -E - | grep __ELF__`" || test "$host_os-$host_cpu" = "openbsd2.8-powerpc"; then
	archive_cmds_GCJ='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags'
	archive_expsym_cmds_GCJ='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags ${wl}-retain-symbols-file,$export_symbols'
	hardcode_libdir_flag_spec_GCJ='${wl}-rpath,$libdir'
	export_dynamic_flag_spec_GCJ='${wl}-E'
      else
       case $host_os in
	 openbsd[01].* | openbsd2.[0-7] | openbsd2.[0-7].*)
	   archive_cmds_GCJ='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags'
	   hardcode_libdir_flag_spec_GCJ='-R$libdir'
	   ;;
	 *)
	   archive_cmds_GCJ='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags'
	   hardcode_libdir_flag_spec_GCJ='${wl}-rpath,$libdir'
	   ;;
       esac
      fi
      ;;

    os2*)
      hardcode_libdir_flag_spec_GCJ='-L$libdir'
      hardcode_minus_L_GCJ=yes
      allow_undefined_flag_GCJ=unsupported
      archive_cmds_GCJ='$echo "LIBRARY $libname INITINSTANCE" > $output_objdir/$libname.def~$echo "DESCRIPTION \"$libname\"" >> $output_objdir/$libname.def~$echo DATA >> $output_objdir/$libname.def~$echo " SINGLE NONSHARED" >> $output_objdir/$libname.def~$echo EXPORTS >> $output_objdir/$libname.def~emxexp $libobjs >> $output_objdir/$libname.def~$CC -Zdll -Zcrtdll -o $lib $libobjs $deplibs $compiler_flags $output_objdir/$libname.def'
      old_archive_From_new_cmds_GCJ='emximp -o $output_objdir/$libname.a $output_objdir/$libname.def'
      ;;

    osf3*)
      if test "$GCC" = yes; then
	allow_undefined_flag_GCJ=' ${wl}-expect_unresolved ${wl}\*'
	archive_cmds_GCJ='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && echo ${wl}-set_version ${wl}$verstring` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib'
      else
	allow_undefined_flag_GCJ=' -expect_unresolved \*'
	archive_cmds_GCJ='$LD -shared${allow_undefined_flag} $libobjs $deplibs $linker_flags -soname $soname `test -n "$verstring" && echo -set_version $verstring` -update_registry ${output_objdir}/so_locations -o $lib'
      fi
      hardcode_libdir_flag_spec_GCJ='${wl}-rpath ${wl}$libdir'
      hardcode_libdir_separator_GCJ=:
      ;;

    osf4* | osf5*)	# as osf3* with the addition of -msym flag
      if test "$GCC" = yes; then
	allow_undefined_flag_GCJ=' ${wl}-expect_unresolved ${wl}\*'
	archive_cmds_GCJ='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags ${wl}-msym ${wl}-soname ${wl}$soname `test -n "$verstring" && echo ${wl}-set_version ${wl}$verstring` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib'
	hardcode_libdir_flag_spec_GCJ='${wl}-rpath ${wl}$libdir'
      else
	allow_undefined_flag_GCJ=' -expect_unresolved \*'
	archive_cmds_GCJ='$LD -shared${allow_undefined_flag} $libobjs $deplibs $linker_flags -msym -soname $soname `test -n "$verstring" && echo -set_version $verstring` -update_registry ${output_objdir}/so_locations -o $lib'
	archive_expsym_cmds_GCJ='for i in `cat $export_symbols`; do printf "%s %s\\n" -exported_symbol "\$i" >> $lib.exp; done; echo "-hidden">> $lib.exp~
	$LD -shared${allow_undefined_flag} -input $lib.exp $linker_flags $libobjs $deplibs -soname $soname `test -n "$verstring" && echo -set_version $verstring` -update_registry ${output_objdir}/so_locations -o $lib~$rm $lib.exp'

	# Both c and cxx compiler support -rpath directly
	hardcode_libdir_flag_spec_GCJ='-rpath $libdir'
      fi
      hardcode_libdir_separator_GCJ=:
      ;;

    solaris*)
      no_undefined_flag_GCJ=' -z text'
      if test "$GCC" = yes; then
	wlarc='${wl}'
	archive_cmds_GCJ='$CC -shared ${wl}-h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags'
	archive_expsym_cmds_GCJ='$echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~$echo "local: *; };" >> $lib.exp~
	  $CC -shared ${wl}-M ${wl}$lib.exp ${wl}-h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags~$rm $lib.exp'
      else
	wlarc=''
	archive_cmds_GCJ='$LD -G${allow_undefined_flag} -h $soname -o $lib $libobjs $deplibs $linker_flags'
	archive_expsym_cmds_GCJ='$echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~$echo "local: *; };" >> $lib.exp~
  	$LD -G${allow_undefined_flag} -M $lib.exp -h $soname -o $lib $libobjs $deplibs $linker_flags~$rm $lib.exp'
      fi
      hardcode_libdir_flag_spec_GCJ='-R$libdir'
      hardcode_shlibpath_var_GCJ=no
      case $host_os in
      solaris2.[0-5] | solaris2.[0-5].*) ;;
      *)
 	# The compiler driver will combine linker options so we
 	# cannot just pass the convience library names through
 	# without $wl, iff we do not link with $LD.
 	# Luckily, gcc supports the same syntax we need for Sun Studio.
 	# Supported since Solaris 2.6 (maybe 2.5.1?)
 	case $wlarc in
 	'')
 	  whole_archive_flag_spec_GCJ='-z allextract$convenience -z defaultextract' ;;
 	*)
 	  whole_archive_flag_spec_GCJ='${wl}-z ${wl}allextract`for conv in $convenience\"\"; do test -n \"$conv\" && new_convenience=\"$new_convenience,$conv\"; done; $echo \"$new_convenience\"` ${wl}-z ${wl}defaultextract' ;;
 	esac ;;
      esac
      link_all_deplibs_GCJ=yes
      ;;

    sunos4*)
      if test "x$host_vendor" = xsequent; then
	# Use $CC to link under sequent, because it throws in some extra .o
	# files that make .init and .fini sections work.
	archive_cmds_GCJ='$CC -G ${wl}-h $soname -o $lib $libobjs $deplibs $compiler_flags'
      else
	archive_cmds_GCJ='$LD -assert pure-text -Bstatic -o $lib $libobjs $deplibs $linker_flags'
      fi
      hardcode_libdir_flag_spec_GCJ='-L$libdir'
      hardcode_direct_GCJ=yes
      hardcode_minus_L_GCJ=yes
      hardcode_shlibpath_var_GCJ=no
      ;;

    sysv4)
      case $host_vendor in
	sni)
	  archive_cmds_GCJ='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags'
	  hardcode_direct_GCJ=yes # is this really true???
	;;
	siemens)
	  ## LD is ld it makes a PLAMLIB
	  ## CC just makes a GrossModule.
	  archive_cmds_GCJ='$LD -G -o $lib $libobjs $deplibs $linker_flags'
	  reload_cmds_GCJ='$CC -r -o $output$reload_objs'
	  hardcode_direct_GCJ=no
        ;;
	motorola)
	  archive_cmds_GCJ='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags'
	  hardcode_direct_GCJ=no #Motorola manual says yes, but my tests say they lie
	;;
      esac
      runpath_var='LD_RUN_PATH'
      hardcode_shlibpath_var_GCJ=no
      ;;

    sysv4.3*)
      archive_cmds_GCJ='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags'
      hardcode_shlibpath_var_GCJ=no
      export_dynamic_flag_spec_GCJ='-Bexport'
      ;;

    sysv4*MP*)
      if test -d /usr/nec; then
	archive_cmds_GCJ='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags'
	hardcode_shlibpath_var_GCJ=no
	runpath_var=LD_RUN_PATH
	hardcode_runpath_var=yes
	ld_shlibs_GCJ=yes
      fi
      ;;

    sysv4*uw2* | sysv5OpenUNIX* | sysv5UnixWare7.[01].[10]* | unixware7*)
      no_undefined_flag_GCJ='${wl}-z,text'
      archive_cmds_need_lc_GCJ=no
      hardcode_shlibpath_var_GCJ=no
      runpath_var='LD_RUN_PATH'

      if test "$GCC" = yes; then
	archive_cmds_GCJ='$CC -shared ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags'
	archive_expsym_cmds_GCJ='$CC -shared ${wl}-Bexport:$export_symbols ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags'
      else
	archive_cmds_GCJ='$CC -G ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags'
	archive_expsym_cmds_GCJ='$CC -G ${wl}-Bexport:$export_symbols ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags'
      fi
      ;;

    sysv5* | sco3.2v5* | sco5v6*)
      # Note: We can NOT use -z defs as we might desire, because we do not
      # link with -lc, and that would cause any symbols used from libc to
      # always be unresolved, which means just about no library would
      # ever link correctly.  If we're not using GNU ld we use -z text
      # though, which does catch some bad symbols but isn't as heavy-handed
      # as -z defs.
      no_undefined_flag_GCJ='${wl}-z,text'
      allow_undefined_flag_GCJ='${wl}-z,nodefs'
      archive_cmds_need_lc_GCJ=no
      hardcode_shlibpath_var_GCJ=no
      hardcode_libdir_flag_spec_GCJ='`test -z "$SCOABSPATH" && echo ${wl}-R,$libdir`'
      hardcode_libdir_separator_GCJ=':'
      link_all_deplibs_GCJ=yes
      export_dynamic_flag_spec_GCJ='${wl}-Bexport'
      runpath_var='LD_RUN_PATH'

      if test "$GCC" = yes; then
	archive_cmds_GCJ='$CC -shared ${wl}-h,\${SCOABSPATH:+${install_libdir}/}$soname -o $lib $libobjs $deplibs $compiler_flags'
	archive_expsym_cmds_GCJ='$CC -shared ${wl}-Bexport:$export_symbols ${wl}-h,\${SCOABSPATH:+${install_libdir}/}$soname -o $lib $libobjs $deplibs $compiler_flags'
      else
	archive_cmds_GCJ='$CC -G ${wl}-h,\${SCOABSPATH:+${install_libdir}/}$soname -o $lib $libobjs $deplibs $compiler_flags'
	archive_expsym_cmds_GCJ='$CC -G ${wl}-Bexport:$export_symbols ${wl}-h,\${SCOABSPATH:+${install_libdir}/}$soname -o $lib $libobjs $deplibs $compiler_flags'
      fi
      ;;

    uts4*)
      archive_cmds_GCJ='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags'
      hardcode_libdir_flag_spec_GCJ='-L$libdir'
      hardcode_shlibpath_var_GCJ=no
      ;;

    *)
      ld_shlibs_GCJ=no
      ;;
    esac
  fi

echo "$as_me:$LINENO: result: $ld_shlibs_GCJ" >&5
echo "${ECHO_T}$ld_shlibs_GCJ" >&6
test "$ld_shlibs_GCJ" = no && can_build_shared=no

#
# Do we need to explicitly link libc?
#
case "x$archive_cmds_need_lc_GCJ" in
x|xyes)
  # Assume -lc should be added
  archive_cmds_need_lc_GCJ=yes

  if test "$enable_shared" = yes && test "$GCC" = yes; then
    case $archive_cmds_GCJ in
    *'~'*)
      # FIXME: we may have to deal with multi-command sequences.
      ;;
    '$CC '*)
      # Test whether the compiler implicitly links with -lc since on some
      # systems, -lgcc has to come before -lc. If gcc already passes -lc
      # to ld, don't add -lc before -lgcc.
      echo "$as_me:$LINENO: checking whether -lc should be explicitly linked in" >&5
echo $ECHO_N "checking whether -lc should be explicitly linked in... $ECHO_C" >&6
      $rm conftest*
      printf "$lt_simple_compile_test_code" > conftest.$ac_ext

      if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } 2>conftest.err; then
        soname=conftest
        lib=conftest
        libobjs=conftest.$ac_objext
        deplibs=
        wl=$lt_prog_compiler_wl_GCJ
	pic_flag=$lt_prog_compiler_pic_GCJ
        compiler_flags=-v
        linker_flags=-v
        verstring=
        output_objdir=.
        libname=conftest
        lt_save_allow_undefined_flag=$allow_undefined_flag_GCJ
        allow_undefined_flag_GCJ=
        if { (eval echo "$as_me:$LINENO: \"$archive_cmds_GCJ 2\>\&1 \| grep \" -lc \" \>/dev/null 2\>\&1\"") >&5
  (eval $archive_cmds_GCJ 2\>\&1 \| grep \" -lc \" \>/dev/null 2\>\&1) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }
        then
	  archive_cmds_need_lc_GCJ=no
        else
	  archive_cmds_need_lc_GCJ=yes
        fi
        allow_undefined_flag_GCJ=$lt_save_allow_undefined_flag
      else
        cat conftest.err 1>&5
      fi
      $rm conftest*
      echo "$as_me:$LINENO: result: $archive_cmds_need_lc_GCJ" >&5
echo "${ECHO_T}$archive_cmds_need_lc_GCJ" >&6
      ;;
    esac
  fi
  ;;
esac

echo "$as_me:$LINENO: checking dynamic linker characteristics" >&5
echo $ECHO_N "checking dynamic linker characteristics... $ECHO_C" >&6
library_names_spec=
libname_spec='lib$name'
soname_spec=
shrext_cmds=".so"
postinstall_cmds=
postuninstall_cmds=
finish_cmds=
finish_eval=
shlibpath_var=
shlibpath_overrides_runpath=unknown
version_type=none
dynamic_linker="$host_os ld.so"
sys_lib_dlsearch_path_spec="/lib /usr/lib"
if test "$GCC" = yes; then
  sys_lib_search_path_spec=`$CC -print-search-dirs | grep "^libraries:" | $SED -e "s/^libraries://" -e "s,=/,/,g"`
  if echo "$sys_lib_search_path_spec" | grep ';' >/dev/null ; then
    # if the path contains ";" then we assume it to be the separator
    # otherwise default to the standard path separator (i.e. ":") - it is
    # assumed that no part of a normal pathname contains ";" but that should
    # okay in the real world where ";" in dirpaths is itself problematic.
    sys_lib_search_path_spec=`echo "$sys_lib_search_path_spec" | $SED -e 's/;/ /g'`
  else
    sys_lib_search_path_spec=`echo "$sys_lib_search_path_spec" | $SED  -e "s/$PATH_SEPARATOR/ /g"`
  fi
else
  sys_lib_search_path_spec="/lib /usr/lib /usr/local/lib"
fi
need_lib_prefix=unknown
hardcode_into_libs=no

# when you set need_version to no, make sure it does not cause -set_version
# flags to be left without arguments
need_version=unknown

case $host_os in
aix3*)
  version_type=linux
  library_names_spec='${libname}${release}${shared_ext}$versuffix $libname.a'
  shlibpath_var=LIBPATH

  # AIX 3 has no versioning support, so we append a major version to the name.
  soname_spec='${libname}${release}${shared_ext}$major'
  ;;

aix4* | aix5*)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  hardcode_into_libs=yes
  if test "$host_cpu" = ia64; then
    # AIX 5 supports IA64
    library_names_spec='${libname}${release}${shared_ext}$major ${libname}${release}${shared_ext}$versuffix $libname${shared_ext}'
    shlibpath_var=LD_LIBRARY_PATH
  else
    # With GCC up to 2.95.x, collect2 would create an import file
    # for dependence libraries.  The import file would start with
    # the line `#! .'.  This would cause the generated library to
    # depend on `.', always an invalid library.  This was fixed in
    # development snapshots of GCC prior to 3.0.
    case $host_os in
      aix4 | aix4.[01] | aix4.[01].*)
      if { echo '#if __GNUC__ > 2 || (__GNUC__ == 2 && __GNUC_MINOR__ >= 97)'
	   echo ' yes '
	   echo '#endif'; } | ${CC} -E - | grep yes > /dev/null; then
	:
      else
	can_build_shared=no
      fi
      ;;
    esac
    # AIX (on Power*) has no versioning support, so currently we can not hardcode correct
    # soname into executable. Probably we can add versioning support to
    # collect2, so additional links can be useful in future.
    if test "$aix_use_runtimelinking" = yes; then
      # If using run time linking (on AIX 4.2 or later) use lib.so
      # instead of lib.a to let people know that these are not
      # typical AIX shared libraries.
      library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
    else
      # We preserve .a as extension for shared libraries through AIX4.2
      # and later when we are not doing run time linking.
      library_names_spec='${libname}${release}.a $libname.a'
      soname_spec='${libname}${release}${shared_ext}$major'
    fi
    shlibpath_var=LIBPATH
  fi
  ;;

amigaos*)
  library_names_spec='$libname.ixlibrary $libname.a'
  # Create ${libname}_ixlibrary.a entries in /sys/libs.
  finish_eval='for lib in `ls $libdir/*.ixlibrary 2>/dev/null`; do libname=`$echo "X$lib" | $Xsed -e '\''s%^.*/\([^/]*\)\.ixlibrary$%\1%'\''`; test $rm /sys/libs/${libname}_ixlibrary.a; $show "cd /sys/libs && $LN_S $lib ${libname}_ixlibrary.a"; cd /sys/libs && $LN_S $lib ${libname}_ixlibrary.a || exit 1; done'
  ;;

beos*)
  library_names_spec='${libname}${shared_ext}'
  dynamic_linker="$host_os ld.so"
  shlibpath_var=LIBRARY_PATH
  ;;

bsdi[45]*)
  version_type=linux
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  finish_cmds='PATH="\$PATH:/sbin" ldconfig $libdir'
  shlibpath_var=LD_LIBRARY_PATH
  sys_lib_search_path_spec="/shlib /usr/lib /usr/X11/lib /usr/contrib/lib /lib /usr/local/lib"
  sys_lib_dlsearch_path_spec="/shlib /usr/lib /usr/local/lib"
  # the default ld.so.conf also contains /usr/contrib/lib and
  # /usr/X11R6/lib (/usr/X11 is a link to /usr/X11R6), but let us allow
  # libtool to hard-code these into programs
  ;;

cygwin* | mingw* | pw32*)
  version_type=windows
  shrext_cmds=".dll"
  need_version=no
  need_lib_prefix=no

  case $GCC,$host_os in
  yes,cygwin* | yes,mingw* | yes,pw32*)
    library_names_spec='$libname.dll.a'
    # DLL is installed to $(libdir)/../bin by postinstall_cmds
    postinstall_cmds='base_file=`basename \${file}`~
      dlpath=`$SHELL 2>&1 -c '\''. $dir/'\''\${base_file}'\''i;echo \$dlname'\''`~
      dldir=$destdir/`dirname \$dlpath`~
      test -d \$dldir || mkdir -p \$dldir~
      $install_prog $dir/$dlname \$dldir/$dlname~
      chmod a+x \$dldir/$dlname'
    postuninstall_cmds='dldll=`$SHELL 2>&1 -c '\''. $file; echo \$dlname'\''`~
      dlpath=$dir/\$dldll~
       $rm \$dlpath'
    shlibpath_overrides_runpath=yes

    case $host_os in
    cygwin*)
      # Cygwin DLLs use 'cyg' prefix rather than 'lib'
      soname_spec='`echo ${libname} | sed -e 's/^lib/cyg/'``echo ${release} | $SED -e 's/[.]/-/g'`${versuffix}${shared_ext}'
      sys_lib_search_path_spec="/usr/lib /lib/w32api /lib /usr/local/lib"
      ;;
    mingw*)
      # MinGW DLLs use traditional 'lib' prefix
      soname_spec='${libname}`echo ${release} | $SED -e 's/[.]/-/g'`${versuffix}${shared_ext}'
      sys_lib_search_path_spec=`$CC -print-search-dirs | grep "^libraries:" | $SED -e "s/^libraries://" -e "s,=/,/,g"`
      if echo "$sys_lib_search_path_spec" | grep ';[c-zC-Z]:/' >/dev/null; then
        # It is most probably a Windows format PATH printed by
        # mingw gcc, but we are running on Cygwin. Gcc prints its search
        # path with ; separators, and with drive letters. We can handle the
        # drive letters (cygwin fileutils understands them), so leave them,
        # especially as we might pass files found there to a mingw objdump,
        # which wouldn't understand a cygwinified path. Ahh.
        sys_lib_search_path_spec=`echo "$sys_lib_search_path_spec" | $SED -e 's/;/ /g'`
      else
        sys_lib_search_path_spec=`echo "$sys_lib_search_path_spec" | $SED  -e "s/$PATH_SEPARATOR/ /g"`
      fi
      ;;
    pw32*)
      # pw32 DLLs use 'pw' prefix rather than 'lib'
      library_names_spec='`echo ${libname} | sed -e 's/^lib/pw/'``echo ${release} | $SED -e 's/[.]/-/g'`${versuffix}${shared_ext}'
      ;;
    esac
    ;;

  linux*)
    if $LD --help 2>&1 | egrep ': supported targets:.* elf' > /dev/null; then
      archive_cmds='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib'
      supports_anon_versioning=no
      case `$LD -v 2>/dev/null` in
        *\ 01.* | *\ 2.[0-9].* | *\ 2.10.*) ;; # catch versions < 2.11
        *\ 2.11.93.0.2\ *) supports_anon_versioning=yes ;; # RH7.3 ...
        *\ 2.11.92.0.12\ *) supports_anon_versioning=yes ;; # Mandrake 8.2 ...
        *\ 2.11.*) ;; # other 2.11 versions
        *) supports_anon_versioning=yes ;;
      esac
      if test $supports_anon_versioning = yes; then
        archive_expsym_cmds='$echo "{ global:" > $output_objdir/$libname.ver~
cat $export_symbols | sed -e "s/\(.*\)/\1;/" >> $output_objdir/$libname.ver~
$echo "local: *; };" >> $output_objdir/$libname.ver~
        $CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-version-script ${wl}$output_objdir/$libname.ver -o $lib'
      else
        $archive_expsym_cmds="$archive_cmds"
      fi
    else
      ld_shlibs=no
    fi
    ;;

  *)
    library_names_spec='${libname}`echo ${release} | $SED -e 's/[.]/-/g'`${versuffix}${shared_ext} $libname.lib'
    ;;
  esac
  dynamic_linker='Win32 ld.exe'
  # FIXME: first we should search . and the directory the executable is in
  shlibpath_var=PATH
  ;;

darwin* | rhapsody*)
  dynamic_linker="$host_os dyld"
  version_type=darwin
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${versuffix}$shared_ext ${libname}${release}${major}$shared_ext ${libname}$shared_ext'
  soname_spec='${libname}${release}${major}$shared_ext'
  shlibpath_overrides_runpath=yes
  shlibpath_var=DYLD_LIBRARY_PATH
  shrext_cmds='`test .$module = .yes && echo .so || echo .dylib`'
  # Apple's gcc prints 'gcc -print-search-dirs' doesn't operate the same.
  if test "$GCC" = yes; then
    sys_lib_search_path_spec=`$CC -print-search-dirs | tr "\n" "$PATH_SEPARATOR" | sed -e 's/libraries:/@libraries:/' | tr "@" "\n" | grep "^libraries:" | sed -e "s/^libraries://" -e "s,=/,/,g" -e "s,$PATH_SEPARATOR, ,g" -e "s,.*,& /lib /usr/lib /usr/local/lib,g"`
  else
    sys_lib_search_path_spec='/lib /usr/lib /usr/local/lib'
  fi
  sys_lib_dlsearch_path_spec='/usr/local/lib /lib /usr/lib'
  ;;

dgux*)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname$shared_ext'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  ;;

freebsd1*)
  dynamic_linker=no
  ;;

kfreebsd*-gnu)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major ${libname}${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=no
  hardcode_into_libs=yes
  dynamic_linker='GNU ld.so'
  ;;

freebsd* | dragonfly*)
  # DragonFly does not have aout.  When/if they implement a new
  # versioning mechanism, adjust this.
  if test -x /usr/bin/objformat; then
    objformat=`/usr/bin/objformat`
  else
    case $host_os in
    freebsd[123]*) objformat=aout ;;
    *) objformat=elf ;;
    esac
  fi
  # Handle Gentoo/FreeBSD as it was Linux
  case $host_vendor in
    gentoo)
      version_type=linux ;;
    *)
      version_type=freebsd-$objformat ;;
  esac

  case $version_type in
    freebsd-elf*)
      library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext} $libname${shared_ext}'
      need_version=no
      need_lib_prefix=no
      ;;
    freebsd-*)
      library_names_spec='${libname}${release}${shared_ext}$versuffix $libname${shared_ext}$versuffix'
      need_version=yes
      ;;
    linux)
      library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major ${libname}${shared_ext}'
      soname_spec='${libname}${release}${shared_ext}$major'
      need_lib_prefix=no
      need_version=no
      ;;
  esac
  shlibpath_var=LD_LIBRARY_PATH
  case $host_os in
  freebsd2*)
    shlibpath_overrides_runpath=yes
    ;;
  freebsd3.[01]* | freebsdelf3.[01]*)
    shlibpath_overrides_runpath=yes
    hardcode_into_libs=yes
    ;;
  freebsd3.[2-9]* | freebsdelf3.[2-9]* | \
  freebsd4.[0-5] | freebsdelf4.[0-5] | freebsd4.1.1 | freebsdelf4.1.1)
    shlibpath_overrides_runpath=no
    hardcode_into_libs=yes
    ;;
  freebsd*) # from 4.6 on
    shlibpath_overrides_runpath=yes
    hardcode_into_libs=yes
    ;;
  esac
  ;;

gnu*)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}${major} ${libname}${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  hardcode_into_libs=yes
  ;;

hpux9* | hpux10* | hpux11*)
  # Give a soname corresponding to the major version so that dld.sl refuses to
  # link against other versions.
  version_type=sunos
  need_lib_prefix=no
  need_version=no
  case $host_cpu in
  ia64*)
    shrext_cmds='.so'
    hardcode_into_libs=yes
    dynamic_linker="$host_os dld.so"
    shlibpath_var=LD_LIBRARY_PATH
    shlibpath_overrides_runpath=yes # Unless +noenvvar is specified.
    library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
    soname_spec='${libname}${release}${shared_ext}$major'
    if test "X$HPUX_IA64_MODE" = X32; then
      sys_lib_search_path_spec="/usr/lib/hpux32 /usr/local/lib/hpux32 /usr/local/lib"
    else
      sys_lib_search_path_spec="/usr/lib/hpux64 /usr/local/lib/hpux64"
    fi
    sys_lib_dlsearch_path_spec=$sys_lib_search_path_spec
    ;;
   hppa*64*)
     shrext_cmds='.sl'
     hardcode_into_libs=yes
     dynamic_linker="$host_os dld.sl"
     shlibpath_var=LD_LIBRARY_PATH # How should we handle SHLIB_PATH
     shlibpath_overrides_runpath=yes # Unless +noenvvar is specified.
     library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
     soname_spec='${libname}${release}${shared_ext}$major'
     sys_lib_search_path_spec="/usr/lib/pa20_64 /usr/ccs/lib/pa20_64"
     sys_lib_dlsearch_path_spec=$sys_lib_search_path_spec
     ;;
   *)
    shrext_cmds='.sl'
    dynamic_linker="$host_os dld.sl"
    shlibpath_var=SHLIB_PATH
    shlibpath_overrides_runpath=no # +s is required to enable SHLIB_PATH
    library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
    soname_spec='${libname}${release}${shared_ext}$major'
    ;;
  esac
  # HP-UX runs *really* slowly unless shared libraries are mode 555.
  postinstall_cmds='chmod 555 $lib'
  ;;

interix3*)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major ${libname}${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  dynamic_linker='Interix 3.x ld.so.1 (PE, like ELF)'
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=no
  hardcode_into_libs=yes
  ;;

irix5* | irix6* | nonstopux*)
  case $host_os in
    nonstopux*) version_type=nonstopux ;;
    *)
	if test "$lt_cv_prog_gnu_ld" = yes; then
		version_type=linux
	else
		version_type=irix
	fi ;;
  esac
  need_lib_prefix=no
  need_version=no
  soname_spec='${libname}${release}${shared_ext}$major'
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major ${libname}${release}${shared_ext} $libname${shared_ext}'
  case $host_os in
  irix5* | nonstopux*)
    libsuff= shlibsuff=
    ;;
  *)
    case $LD in # libtool.m4 will add one of these switches to LD
    *-32|*"-32 "|*-melf32bsmip|*"-melf32bsmip ")
      libsuff= shlibsuff= libmagic=32-bit;;
    *-n32|*"-n32 "|*-melf32bmipn32|*"-melf32bmipn32 ")
      libsuff=32 shlibsuff=N32 libmagic=N32;;
    *-64|*"-64 "|*-melf64bmip|*"-melf64bmip ")
      libsuff=64 shlibsuff=64 libmagic=64-bit;;
    *) libsuff= shlibsuff= libmagic=never-match;;
    esac
    ;;
  esac
  shlibpath_var=LD_LIBRARY${shlibsuff}_PATH
  shlibpath_overrides_runpath=no
  sys_lib_search_path_spec="/usr/lib${libsuff} /lib${libsuff} /usr/local/lib${libsuff}"
  sys_lib_dlsearch_path_spec="/usr/lib${libsuff} /lib${libsuff}"
  hardcode_into_libs=yes
  ;;

# No shared lib support for Linux oldld, aout, or coff.
linux*oldld* | linux*aout* | linux*coff*)
  dynamic_linker=no
  ;;

# This must be Linux ELF.
linux*)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  finish_cmds='PATH="\$PATH:/sbin" ldconfig -n $libdir'
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=no
  # This implies no fast_install, which is unacceptable.
  # Some rework will be needed to allow for fast_install
  # before this can be enabled.
  hardcode_into_libs=yes

  # Append ld.so.conf contents to the search path
  if test -f /etc/ld.so.conf; then
    lt_ld_extra=`awk '/^include / { system(sprintf("cd /etc; cat %s", \$2)); skip = 1; } { if (!skip) print \$0; skip = 0; }' < /etc/ld.so.conf | $SED -e 's/#.*//;s/[:,	]/ /g;s/=[^=]*$//;s/=[^= ]* / /g;/^$/d' | tr '\n' ' '`
    sys_lib_dlsearch_path_spec="/lib /usr/lib $lt_ld_extra"
  fi

  # We used to test for /lib/ld.so.1 and disable shared libraries on
  # powerpc, because MkLinux only supported shared libraries with the
  # GNU dynamic linker.  Since this was broken with cross compilers,
  # most powerpc-linux boxes support dynamic linking these days and
  # people can always --disable-shared, the test was removed, and we
  # assume the GNU/Linux dynamic linker is in use.
  dynamic_linker='GNU/Linux ld.so'
  ;;

knetbsd*-gnu)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major ${libname}${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=no
  hardcode_into_libs=yes
  dynamic_linker='GNU ld.so'
  ;;

netbsd*)
  version_type=sunos
  need_lib_prefix=no
  need_version=no
  if echo __ELF__ | $CC -E - | grep __ELF__ >/dev/null; then
    library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${shared_ext}$versuffix'
    finish_cmds='PATH="\$PATH:/sbin" ldconfig -m $libdir'
    dynamic_linker='NetBSD (a.out) ld.so'
  else
    library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major ${libname}${shared_ext}'
    soname_spec='${libname}${release}${shared_ext}$major'
    dynamic_linker='NetBSD ld.elf_so'
  fi
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=yes
  hardcode_into_libs=yes
  ;;

newsos6)
  version_type=linux
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=yes
  ;;

nto-qnx*)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=yes
  ;;

openbsd*)
  version_type=sunos
  sys_lib_dlsearch_path_spec="/usr/lib"
  need_lib_prefix=no
  # Some older versions of OpenBSD (3.3 at least) *do* need versioned libs.
  case $host_os in
    openbsd3.3 | openbsd3.3.*) need_version=yes ;;
    *)                         need_version=no  ;;
  esac
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${shared_ext}$versuffix'
  finish_cmds='PATH="\$PATH:/sbin" ldconfig -m $libdir'
  shlibpath_var=LD_LIBRARY_PATH
  if test -z "`echo __ELF__ | $CC -E - | grep __ELF__`" || test "$host_os-$host_cpu" = "openbsd2.8-powerpc"; then
    case $host_os in
      openbsd2.[89] | openbsd2.[89].*)
	shlibpath_overrides_runpath=no
	;;
      *)
	shlibpath_overrides_runpath=yes
	;;
      esac
  else
    shlibpath_overrides_runpath=yes
  fi
  ;;

os2*)
  libname_spec='$name'
  shrext_cmds=".dll"
  need_lib_prefix=no
  library_names_spec='$libname${shared_ext} $libname.a'
  dynamic_linker='OS/2 ld.exe'
  shlibpath_var=LIBPATH
  ;;

osf3* | osf4* | osf5*)
  version_type=osf
  need_lib_prefix=no
  need_version=no
  soname_spec='${libname}${release}${shared_ext}$major'
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
  shlibpath_var=LD_LIBRARY_PATH
  sys_lib_search_path_spec="/usr/shlib /usr/ccs/lib /usr/lib/cmplrs/cc /usr/lib /usr/local/lib /var/shlib"
  sys_lib_dlsearch_path_spec="$sys_lib_search_path_spec"
  ;;

solaris*)
  version_type=linux
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=yes
  hardcode_into_libs=yes
  # ldd complains unless libraries are executable
  postinstall_cmds='chmod +x $lib'
  ;;

sunos4*)
  version_type=sunos
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${shared_ext}$versuffix'
  finish_cmds='PATH="\$PATH:/usr/etc" ldconfig $libdir'
  shlibpath_var=LD_LIBRARY_PATH
  shlibpath_overrides_runpath=yes
  if test "$with_gnu_ld" = yes; then
    need_lib_prefix=no
  fi
  need_version=yes
  ;;

sysv4 | sysv4.3*)
  version_type=linux
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  case $host_vendor in
    sni)
      shlibpath_overrides_runpath=no
      need_lib_prefix=no
      export_dynamic_flag_spec='${wl}-Blargedynsym'
      runpath_var=LD_RUN_PATH
      ;;
    siemens)
      need_lib_prefix=no
      ;;
    motorola)
      need_lib_prefix=no
      need_version=no
      shlibpath_overrides_runpath=no
      sys_lib_search_path_spec='/lib /usr/lib /usr/ccs/lib'
      ;;
  esac
  ;;

sysv4*MP*)
  if test -d /usr/nec ;then
    version_type=linux
    library_names_spec='$libname${shared_ext}.$versuffix $libname${shared_ext}.$major $libname${shared_ext}'
    soname_spec='$libname${shared_ext}.$major'
    shlibpath_var=LD_LIBRARY_PATH
  fi
  ;;

sysv5* | sco3.2v5* | sco5v6* | unixware* | OpenUNIX* | sysv4*uw2*)
  version_type=freebsd-elf
  need_lib_prefix=no
  need_version=no
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext} $libname${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  hardcode_into_libs=yes
  if test "$with_gnu_ld" = yes; then
    sys_lib_search_path_spec='/usr/local/lib /usr/gnu/lib /usr/ccs/lib /usr/lib /lib'
    shlibpath_overrides_runpath=no
  else
    sys_lib_search_path_spec='/usr/ccs/lib /usr/lib'
    shlibpath_overrides_runpath=yes
    case $host_os in
      sco3.2v5*)
        sys_lib_search_path_spec="$sys_lib_search_path_spec /lib"
	;;
    esac
  fi
  sys_lib_dlsearch_path_spec='/usr/lib'
  ;;

uts4*)
  version_type=linux
  library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}'
  soname_spec='${libname}${release}${shared_ext}$major'
  shlibpath_var=LD_LIBRARY_PATH
  ;;

*)
  dynamic_linker=no
  ;;
esac
echo "$as_me:$LINENO: result: $dynamic_linker" >&5
echo "${ECHO_T}$dynamic_linker" >&6
test "$dynamic_linker" = no && can_build_shared=no

variables_saved_for_relink="PATH $shlibpath_var $runpath_var"
if test "$GCC" = yes; then
  variables_saved_for_relink="$variables_saved_for_relink GCC_EXEC_PREFIX COMPILER_PATH LIBRARY_PATH"
fi

echo "$as_me:$LINENO: checking how to hardcode library paths into programs" >&5
echo $ECHO_N "checking how to hardcode library paths into programs... $ECHO_C" >&6
hardcode_action_GCJ=
if test -n "$hardcode_libdir_flag_spec_GCJ" || \
   test -n "$runpath_var_GCJ" || \
   test "X$hardcode_automatic_GCJ" = "Xyes" ; then

  # We can hardcode non-existant directories.
  if test "$hardcode_direct_GCJ" != no &&
     # If the only mechanism to avoid hardcoding is shlibpath_var, we
     # have to relink, otherwise we might link with an installed library
     # when we should be linking with a yet-to-be-installed one
     ## test "$_LT_AC_TAGVAR(hardcode_shlibpath_var, GCJ)" != no &&
     test "$hardcode_minus_L_GCJ" != no; then
    # Linking always hardcodes the temporary library directory.
    hardcode_action_GCJ=relink
  else
    # We can link without hardcoding, and we can hardcode nonexisting dirs.
    hardcode_action_GCJ=immediate
  fi
else
  # We cannot hardcode anything, or else we can only hardcode existing
  # directories.
  hardcode_action_GCJ=unsupported
fi
echo "$as_me:$LINENO: result: $hardcode_action_GCJ" >&5
echo "${ECHO_T}$hardcode_action_GCJ" >&6

if test "$hardcode_action_GCJ" = relink; then
  # Fast installation is not supported
  enable_fast_install=no
elif test "$shlibpath_overrides_runpath" = yes ||
     test "$enable_shared" = no; then
  # Fast installation is not necessary
  enable_fast_install=needless
fi


# The else clause should only fire when bootstrapping the
# libtool distribution, otherwise you forgot to ship ltmain.sh
# with your package, and you will get complaints that there are
# no rules to generate ltmain.sh.
if test -f "$ltmain"; then
  # See if we are running on zsh, and set the options which allow our commands through
  # without removal of \ escapes.
  if test -n "${ZSH_VERSION+set}" ; then
    setopt NO_GLOB_SUBST
  fi
  # Now quote all the things that may contain metacharacters while being
  # careful not to overquote the AC_SUBSTed values.  We take copies of the
  # variables and quote the copies for generation of the libtool script.
  for var in echo old_CC old_CFLAGS AR AR_FLAGS EGREP RANLIB LN_S LTCC LTCFLAGS NM \
    SED SHELL STRIP \
    libname_spec library_names_spec soname_spec extract_expsyms_cmds \
    old_striplib striplib file_magic_cmd finish_cmds finish_eval \
    deplibs_check_method reload_flag reload_cmds need_locks \
    lt_cv_sys_global_symbol_pipe lt_cv_sys_global_symbol_to_cdecl \
    lt_cv_sys_global_symbol_to_c_name_address \
    sys_lib_search_path_spec sys_lib_dlsearch_path_spec \
    old_postinstall_cmds old_postuninstall_cmds \
    compiler_GCJ \
    CC_GCJ \
    LD_GCJ \
    lt_prog_compiler_wl_GCJ \
    lt_prog_compiler_pic_GCJ \
    lt_prog_compiler_static_GCJ \
    lt_prog_compiler_no_builtin_flag_GCJ \
    export_dynamic_flag_spec_GCJ \
    thread_safe_flag_spec_GCJ \
    whole_archive_flag_spec_GCJ \
    enable_shared_with_static_runtimes_GCJ \
    old_archive_cmds_GCJ \
    old_archive_from_new_cmds_GCJ \
    predep_objects_GCJ \
    postdep_objects_GCJ \
    predeps_GCJ \
    postdeps_GCJ \
    compiler_lib_search_path_GCJ \
    archive_cmds_GCJ \
    archive_expsym_cmds_GCJ \
    postinstall_cmds_GCJ \
    postuninstall_cmds_GCJ \
    old_archive_from_expsyms_cmds_GCJ \
    allow_undefined_flag_GCJ \
    no_undefined_flag_GCJ \
    export_symbols_cmds_GCJ \
    hardcode_libdir_flag_spec_GCJ \
    hardcode_libdir_flag_spec_ld_GCJ \
    hardcode_libdir_separator_GCJ \
    hardcode_automatic_GCJ \
    module_cmds_GCJ \
    module_expsym_cmds_GCJ \
    lt_cv_prog_compiler_c_o_GCJ \
    exclude_expsyms_GCJ \
    include_expsyms_GCJ; do

    case $var in
    old_archive_cmds_GCJ | \
    old_archive_from_new_cmds_GCJ | \
    archive_cmds_GCJ | \
    archive_expsym_cmds_GCJ | \
    module_cmds_GCJ | \
    module_expsym_cmds_GCJ | \
    old_archive_from_expsyms_cmds_GCJ | \
    export_symbols_cmds_GCJ | \
    extract_expsyms_cmds | reload_cmds | finish_cmds | \
    postinstall_cmds | postuninstall_cmds | \
    old_postinstall_cmds | old_postuninstall_cmds | \
    sys_lib_search_path_spec | sys_lib_dlsearch_path_spec)
      # Double-quote double-evaled strings.
      eval "lt_$var=\\\"\`\$echo \"X\$$var\" | \$Xsed -e \"\$double_quote_subst\" -e \"\$sed_quote_subst\" -e \"\$delay_variable_subst\"\`\\\""
      ;;
    *)
      eval "lt_$var=\\\"\`\$echo \"X\$$var\" | \$Xsed -e \"\$sed_quote_subst\"\`\\\""
      ;;
    esac
  done

  case $lt_echo in
  *'\$0 --fallback-echo"')
    lt_echo=`$echo "X$lt_echo" | $Xsed -e 's/\\\\\\\$0 --fallback-echo"$/$0 --fallback-echo"/'`
    ;;
  esac

cfgfile="$ofile"

  cat <<__EOF__ >> "$cfgfile"
# ### BEGIN LIBTOOL TAG CONFIG: $tagname

# Libtool was configured on host `(hostname || uname -n) 2>/dev/null | sed 1q`:

# Shell to use when invoking shell scripts.
SHELL=$lt_SHELL

# Whether or not to build shared libraries.
build_libtool_libs=$enable_shared

# Whether or not to build static libraries.
build_old_libs=$enable_static

# Whether or not to add -lc for building shared libraries.
build_libtool_need_lc=$archive_cmds_need_lc_GCJ

# Whether or not to disallow shared libs when runtime libs are static
allow_libtool_libs_with_static_runtimes=$enable_shared_with_static_runtimes_GCJ

# Whether or not to optimize for fast installation.
fast_install=$enable_fast_install

# The host system.
host_alias=$host_alias
host=$host
host_os=$host_os

# The build system.
build_alias=$build_alias
build=$build
build_os=$build_os

# An echo program that does not interpret backslashes.
echo=$lt_echo

# The archiver.
AR=$lt_AR
AR_FLAGS=$lt_AR_FLAGS

# A C compiler.
LTCC=$lt_LTCC

# LTCC compiler flags.
LTCFLAGS=$lt_LTCFLAGS

# A language-specific compiler.
CC=$lt_compiler_GCJ

# Is the compiler the GNU C compiler?
with_gcc=$GCC_GCJ

# An ERE matcher.
EGREP=$lt_EGREP

# The linker used to build libraries.
LD=$lt_LD_GCJ

# Whether we need hard or soft links.
LN_S=$lt_LN_S

# A BSD-compatible nm program.
NM=$lt_NM

# A symbol stripping program
STRIP=$lt_STRIP

# Used to examine libraries when file_magic_cmd begins "file"
MAGIC_CMD=$MAGIC_CMD

# Used on cygwin: DLL creation program.
DLLTOOL="$DLLTOOL"

# Used on cygwin: object dumper.
OBJDUMP="$OBJDUMP"

# Used on cygwin: assembler.
AS="$AS"

# The name of the directory that contains temporary libtool files.
objdir=$objdir

# How to create reloadable object files.
reload_flag=$lt_reload_flag
reload_cmds=$lt_reload_cmds

# How to pass a linker flag through the compiler.
wl=$lt_lt_prog_compiler_wl_GCJ

# Object file suffix (normally "o").
objext="$ac_objext"

# Old archive suffix (normally "a").
libext="$libext"

# Shared library suffix (normally ".so").
shrext_cmds='$shrext_cmds'

# Executable file suffix (normally "").
exeext="$exeext"

# Additional compiler flags for building library objects.
pic_flag=$lt_lt_prog_compiler_pic_GCJ
pic_mode=$pic_mode

# What is the maximum length of a command?
max_cmd_len=$lt_cv_sys_max_cmd_len

# Does compiler simultaneously support -c and -o options?
compiler_c_o=$lt_lt_cv_prog_compiler_c_o_GCJ

# Must we lock files when doing compilation?
need_locks=$lt_need_locks

# Do we need the lib prefix for modules?
need_lib_prefix=$need_lib_prefix

# Do we need a version for libraries?
need_version=$need_version

# Whether dlopen is supported.
dlopen_support=$enable_dlopen

# Whether dlopen of programs is supported.
dlopen_self=$enable_dlopen_self

# Whether dlopen of statically linked programs is supported.
dlopen_self_static=$enable_dlopen_self_static

# Compiler flag to prevent dynamic linking.
link_static_flag=$lt_lt_prog_compiler_static_GCJ

# Compiler flag to turn off builtin functions.
no_builtin_flag=$lt_lt_prog_compiler_no_builtin_flag_GCJ

# Compiler flag to allow reflexive dlopens.
export_dynamic_flag_spec=$lt_export_dynamic_flag_spec_GCJ

# Compiler flag to generate shared objects directly from archives.
whole_archive_flag_spec=$lt_whole_archive_flag_spec_GCJ

# Compiler flag to generate thread-safe objects.
thread_safe_flag_spec=$lt_thread_safe_flag_spec_GCJ

# Library versioning type.
version_type=$version_type

# Format of library name prefix.
libname_spec=$lt_libname_spec

# List of archive names.  First name is the real one, the rest are links.
# The last name is the one that the linker finds with -lNAME.
library_names_spec=$lt_library_names_spec

# The coded name of the library, if different from the real name.
soname_spec=$lt_soname_spec

# Commands used to build and install an old-style archive.
RANLIB=$lt_RANLIB
old_archive_cmds=$lt_old_archive_cmds_GCJ
old_postinstall_cmds=$lt_old_postinstall_cmds
old_postuninstall_cmds=$lt_old_postuninstall_cmds

# Create an old-style archive from a shared archive.
old_archive_from_new_cmds=$lt_old_archive_from_new_cmds_GCJ

# Create a temporary old-style archive to link instead of a shared archive.
old_archive_from_expsyms_cmds=$lt_old_archive_from_expsyms_cmds_GCJ

# Commands used to build and install a shared archive.
archive_cmds=$lt_archive_cmds_GCJ
archive_expsym_cmds=$lt_archive_expsym_cmds_GCJ
postinstall_cmds=$lt_postinstall_cmds
postuninstall_cmds=$lt_postuninstall_cmds

# Commands used to build a loadable module (assumed same as above if empty)
module_cmds=$lt_module_cmds_GCJ
module_expsym_cmds=$lt_module_expsym_cmds_GCJ

# Commands to strip libraries.
old_striplib=$lt_old_striplib
striplib=$lt_striplib

# Dependencies to place before the objects being linked to create a
# shared library.
predep_objects=$lt_predep_objects_GCJ

# Dependencies to place after the objects being linked to create a
# shared library.
postdep_objects=$lt_postdep_objects_GCJ

# Dependencies to place before the objects being linked to create a
# shared library.
predeps=$lt_predeps_GCJ

# Dependencies to place after the objects being linked to create a
# shared library.
postdeps=$lt_postdeps_GCJ

# The library search path used internally by the compiler when linking
# a shared library.
compiler_lib_search_path=$lt_compiler_lib_search_path_GCJ

# Method to check whether dependent libraries are shared objects.
deplibs_check_method=$lt_deplibs_check_method

# Command to use when deplibs_check_method == file_magic.
file_magic_cmd=$lt_file_magic_cmd

# Flag that allows shared libraries with undefined symbols to be built.
allow_undefined_flag=$lt_allow_undefined_flag_GCJ

# Flag that forces no undefined symbols.
no_undefined_flag=$lt_no_undefined_flag_GCJ

# Commands used to finish a libtool library installation in a directory.
finish_cmds=$lt_finish_cmds

# Same as above, but a single script fragment to be evaled but not shown.
finish_eval=$lt_finish_eval

# Take the output of nm and produce a listing of raw symbols and C names.
global_symbol_pipe=$lt_lt_cv_sys_global_symbol_pipe

# Transform the output of nm in a proper C declaration
global_symbol_to_cdecl=$lt_lt_cv_sys_global_symbol_to_cdecl

# Transform the output of nm in a C name address pair
global_symbol_to_c_name_address=$lt_lt_cv_sys_global_symbol_to_c_name_address

# This is the shared library runtime path variable.
runpath_var=$runpath_var

# This is the shared library path variable.
shlibpath_var=$shlibpath_var

# Is shlibpath searched before the hard-coded library search path?
shlibpath_overrides_runpath=$shlibpath_overrides_runpath

# How to hardcode a shared library path into an executable.
hardcode_action=$hardcode_action_GCJ

# Whether we should hardcode library paths into libraries.
hardcode_into_libs=$hardcode_into_libs

# Flag to hardcode \$libdir into a binary during linking.
# This must work even if \$libdir does not exist.
hardcode_libdir_flag_spec=$lt_hardcode_libdir_flag_spec_GCJ

# If ld is used when linking, flag to hardcode \$libdir into
# a binary during linking. This must work even if \$libdir does
# not exist.
hardcode_libdir_flag_spec_ld=$lt_hardcode_libdir_flag_spec_ld_GCJ

# Whether we need a single -rpath flag with a separated argument.
hardcode_libdir_separator=$lt_hardcode_libdir_separator_GCJ

# Set to yes if using DIR/libNAME${shared_ext} during linking hardcodes DIR into the
# resulting binary.
hardcode_direct=$hardcode_direct_GCJ

# Set to yes if using the -LDIR flag during linking hardcodes DIR into the
# resulting binary.
hardcode_minus_L=$hardcode_minus_L_GCJ

# Set to yes if using SHLIBPATH_VAR=DIR during linking hardcodes DIR into
# the resulting binary.
hardcode_shlibpath_var=$hardcode_shlibpath_var_GCJ

# Set to yes if building a shared library automatically hardcodes DIR into the library
# and all subsequent libraries and executables linked against it.
hardcode_automatic=$hardcode_automatic_GCJ

# Variables whose values should be saved in libtool wrapper scripts and
# restored at relink time.
variables_saved_for_relink="$variables_saved_for_relink"

# Whether libtool must link a program against all its dependency libraries.
link_all_deplibs=$link_all_deplibs_GCJ

# Compile-time system search path for libraries
sys_lib_search_path_spec=$lt_sys_lib_search_path_spec

# Run-time system search path for libraries
sys_lib_dlsearch_path_spec=$lt_sys_lib_dlsearch_path_spec

# Fix the shell variable \$srcfile for the compiler.
fix_srcfile_path="$fix_srcfile_path_GCJ"

# Set to yes if exported symbols are required.
always_export_symbols=$always_export_symbols_GCJ

# The commands to list exported symbols.
export_symbols_cmds=$lt_export_symbols_cmds_GCJ

# The commands to extract the exported symbol list from a shared archive.
extract_expsyms_cmds=$lt_extract_expsyms_cmds

# Symbols that should not be listed in the preloaded symbols.
exclude_expsyms=$lt_exclude_expsyms_GCJ

# Symbols that must always be exported.
include_expsyms=$lt_include_expsyms_GCJ

# ### END LIBTOOL TAG CONFIG: $tagname

__EOF__


else
  # If there is no Makefile yet, we rely on a make rule to execute
  # `config.status --recheck' to rerun these tests and create the
  # libtool script then.
  ltmain_in=`echo $ltmain | sed -e 's/\.sh$/.in/'`
  if test -f "$ltmain_in"; then
    test -f Makefile && make "$ltmain"
  fi
fi


ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu

CC="$lt_save_CC"

	else
	  tagname=""
	fi
	;;

      RC)



# Source file extension for RC test sources.
ac_ext=rc

# Object file extension for compiled RC test sources.
objext=o
objext_RC=$objext

# Code to be used in simple compile tests
lt_simple_compile_test_code='sample MENU { MENUITEM "&Soup", 100, CHECKED }\n'

# Code to be used in simple link tests
lt_simple_link_test_code="$lt_simple_compile_test_code"

# ltmain only uses $CC for tagged configurations so make sure $CC is set.

# If no C compiler was specified, use CC.
LTCC=${LTCC-"$CC"}

# If no C compiler flags were specified, use CFLAGS.
LTCFLAGS=${LTCFLAGS-"$CFLAGS"}

# Allow CC to be a program name with arguments.
compiler=$CC


# save warnings/boilerplate of simple test code
ac_outfile=conftest.$ac_objext
printf "$lt_simple_compile_test_code" >conftest.$ac_ext
eval "$ac_compile" 2>&1 >/dev/null | $SED '/^$/d; /^ *+/d' >conftest.err
_lt_compiler_boilerplate=`cat conftest.err`
$rm conftest*

ac_outfile=conftest.$ac_objext
printf "$lt_simple_link_test_code" >conftest.$ac_ext
eval "$ac_link" 2>&1 >/dev/null | $SED '/^$/d; /^ *+/d' >conftest.err
_lt_linker_boilerplate=`cat conftest.err`
$rm conftest*


# Allow CC to be a program name with arguments.
lt_save_CC="$CC"
CC=${RC-"windres"}
compiler=$CC
compiler_RC=$CC
for cc_temp in $compiler""; do
  case $cc_temp in
    compile | *[\\/]compile | ccache | *[\\/]ccache ) ;;
    distcc | *[\\/]distcc | purify | *[\\/]purify ) ;;
    \-*) ;;
    *) break;;
  esac
done
cc_basename=`$echo "X$cc_temp" | $Xsed -e 's%.*/%%' -e "s%^$host_alias-%%"`

lt_cv_prog_compiler_c_o_RC=yes

# The else clause should only fire when bootstrapping the
# libtool distribution, otherwise you forgot to ship ltmain.sh
# with your package, and you will get complaints that there are
# no rules to generate ltmain.sh.
if test -f "$ltmain"; then
  # See if we are running on zsh, and set the options which allow our commands through
  # without removal of \ escapes.
  if test -n "${ZSH_VERSION+set}" ; then
    setopt NO_GLOB_SUBST
  fi
  # Now quote all the things that may contain metacharacters while being
  # careful not to overquote the AC_SUBSTed values.  We take copies of the
  # variables and quote the copies for generation of the libtool script.
  for var in echo old_CC old_CFLAGS AR AR_FLAGS EGREP RANLIB LN_S LTCC LTCFLAGS NM \
    SED SHELL STRIP \
    libname_spec library_names_spec soname_spec extract_expsyms_cmds \
    old_striplib striplib file_magic_cmd finish_cmds finish_eval \
    deplibs_check_method reload_flag reload_cmds need_locks \
    lt_cv_sys_global_symbol_pipe lt_cv_sys_global_symbol_to_cdecl \
    lt_cv_sys_global_symbol_to_c_name_address \
    sys_lib_search_path_spec sys_lib_dlsearch_path_spec \
    old_postinstall_cmds old_postuninstall_cmds \
    compiler_RC \
    CC_RC \
    LD_RC \
    lt_prog_compiler_wl_RC \
    lt_prog_compiler_pic_RC \
    lt_prog_compiler_static_RC \
    lt_prog_compiler_no_builtin_flag_RC \
    export_dynamic_flag_spec_RC \
    thread_safe_flag_spec_RC \
    whole_archive_flag_spec_RC \
    enable_shared_with_static_runtimes_RC \
    old_archive_cmds_RC \
    old_archive_from_new_cmds_RC \
    predep_objects_RC \
    postdep_objects_RC \
    predeps_RC \
    postdeps_RC \
    compiler_lib_search_path_RC \
    archive_cmds_RC \
    archive_expsym_cmds_RC \
    postinstall_cmds_RC \
    postuninstall_cmds_RC \
    old_archive_from_expsyms_cmds_RC \
    allow_undefined_flag_RC \
    no_undefined_flag_RC \
    export_symbols_cmds_RC \
    hardcode_libdir_flag_spec_RC \
    hardcode_libdir_flag_spec_ld_RC \
    hardcode_libdir_separator_RC \
    hardcode_automatic_RC \
    module_cmds_RC \
    module_expsym_cmds_RC \
    lt_cv_prog_compiler_c_o_RC \
    exclude_expsyms_RC \
    include_expsyms_RC; do

    case $var in
    old_archive_cmds_RC | \
    old_archive_from_new_cmds_RC | \
    archive_cmds_RC | \
    archive_expsym_cmds_RC | \
    module_cmds_RC | \
    module_expsym_cmds_RC | \
    old_archive_from_expsyms_cmds_RC | \
    export_symbols_cmds_RC | \
    extract_expsyms_cmds | reload_cmds | finish_cmds | \
    postinstall_cmds | postuninstall_cmds | \
    old_postinstall_cmds | old_postuninstall_cmds | \
    sys_lib_search_path_spec | sys_lib_dlsearch_path_spec)
      # Double-quote double-evaled strings.
      eval "lt_$var=\\\"\`\$echo \"X\$$var\" | \$Xsed -e \"\$double_quote_subst\" -e \"\$sed_quote_subst\" -e \"\$delay_variable_subst\"\`\\\""
      ;;
    *)
      eval "lt_$var=\\\"\`\$echo \"X\$$var\" | \$Xsed -e \"\$sed_quote_subst\"\`\\\""
      ;;
    esac
  done

  case $lt_echo in
  *'\$0 --fallback-echo"')
    lt_echo=`$echo "X$lt_echo" | $Xsed -e 's/\\\\\\\$0 --fallback-echo"$/$0 --fallback-echo"/'`
    ;;
  esac

cfgfile="$ofile"

  cat <<__EOF__ >> "$cfgfile"
# ### BEGIN LIBTOOL TAG CONFIG: $tagname

# Libtool was configured on host `(hostname || uname -n) 2>/dev/null | sed 1q`:

# Shell to use when invoking shell scripts.
SHELL=$lt_SHELL

# Whether or not to build shared libraries.
build_libtool_libs=$enable_shared

# Whether or not to build static libraries.
build_old_libs=$enable_static

# Whether or not to add -lc for building shared libraries.
build_libtool_need_lc=$archive_cmds_need_lc_RC

# Whether or not to disallow shared libs when runtime libs are static
allow_libtool_libs_with_static_runtimes=$enable_shared_with_static_runtimes_RC

# Whether or not to optimize for fast installation.
fast_install=$enable_fast_install

# The host system.
host_alias=$host_alias
host=$host
host_os=$host_os

# The build system.
build_alias=$build_alias
build=$build
build_os=$build_os

# An echo program that does not interpret backslashes.
echo=$lt_echo

# The archiver.
AR=$lt_AR
AR_FLAGS=$lt_AR_FLAGS

# A C compiler.
LTCC=$lt_LTCC

# LTCC compiler flags.
LTCFLAGS=$lt_LTCFLAGS

# A language-specific compiler.
CC=$lt_compiler_RC

# Is the compiler the GNU C compiler?
with_gcc=$GCC_RC

# An ERE matcher.
EGREP=$lt_EGREP

# The linker used to build libraries.
LD=$lt_LD_RC

# Whether we need hard or soft links.
LN_S=$lt_LN_S

# A BSD-compatible nm program.
NM=$lt_NM

# A symbol stripping program
STRIP=$lt_STRIP

# Used to examine libraries when file_magic_cmd begins "file"
MAGIC_CMD=$MAGIC_CMD

# Used on cygwin: DLL creation program.
DLLTOOL="$DLLTOOL"

# Used on cygwin: object dumper.
OBJDUMP="$OBJDUMP"

# Used on cygwin: assembler.
AS="$AS"

# The name of the directory that contains temporary libtool files.
objdir=$objdir

# How to create reloadable object files.
reload_flag=$lt_reload_flag
reload_cmds=$lt_reload_cmds

# How to pass a linker flag through the compiler.
wl=$lt_lt_prog_compiler_wl_RC

# Object file suffix (normally "o").
objext="$ac_objext"

# Old archive suffix (normally "a").
libext="$libext"

# Shared library suffix (normally ".so").
shrext_cmds='$shrext_cmds'

# Executable file suffix (normally "").
exeext="$exeext"

# Additional compiler flags for building library objects.
pic_flag=$lt_lt_prog_compiler_pic_RC
pic_mode=$pic_mode

# What is the maximum length of a command?
max_cmd_len=$lt_cv_sys_max_cmd_len

# Does compiler simultaneously support -c and -o options?
compiler_c_o=$lt_lt_cv_prog_compiler_c_o_RC

# Must we lock files when doing compilation?
need_locks=$lt_need_locks

# Do we need the lib prefix for modules?
need_lib_prefix=$need_lib_prefix

# Do we need a version for libraries?
need_version=$need_version

# Whether dlopen is supported.
dlopen_support=$enable_dlopen

# Whether dlopen of programs is supported.
dlopen_self=$enable_dlopen_self

# Whether dlopen of statically linked programs is supported.
dlopen_self_static=$enable_dlopen_self_static

# Compiler flag to prevent dynamic linking.
link_static_flag=$lt_lt_prog_compiler_static_RC

# Compiler flag to turn off builtin functions.
no_builtin_flag=$lt_lt_prog_compiler_no_builtin_flag_RC

# Compiler flag to allow reflexive dlopens.
export_dynamic_flag_spec=$lt_export_dynamic_flag_spec_RC

# Compiler flag to generate shared objects directly from archives.
whole_archive_flag_spec=$lt_whole_archive_flag_spec_RC

# Compiler flag to generate thread-safe objects.
thread_safe_flag_spec=$lt_thread_safe_flag_spec_RC

# Library versioning type.
version_type=$version_type

# Format of library name prefix.
libname_spec=$lt_libname_spec

# List of archive names.  First name is the real one, the rest are links.
# The last name is the one that the linker finds with -lNAME.
library_names_spec=$lt_library_names_spec

# The coded name of the library, if different from the real name.
soname_spec=$lt_soname_spec

# Commands used to build and install an old-style archive.
RANLIB=$lt_RANLIB
old_archive_cmds=$lt_old_archive_cmds_RC
old_postinstall_cmds=$lt_old_postinstall_cmds
old_postuninstall_cmds=$lt_old_postuninstall_cmds

# Create an old-style archive from a shared archive.
old_archive_from_new_cmds=$lt_old_archive_from_new_cmds_RC

# Create a temporary old-style archive to link instead of a shared archive.
old_archive_from_expsyms_cmds=$lt_old_archive_from_expsyms_cmds_RC

# Commands used to build and install a shared archive.
archive_cmds=$lt_archive_cmds_RC
archive_expsym_cmds=$lt_archive_expsym_cmds_RC
postinstall_cmds=$lt_postinstall_cmds
postuninstall_cmds=$lt_postuninstall_cmds

# Commands used to build a loadable module (assumed same as above if empty)
module_cmds=$lt_module_cmds_RC
module_expsym_cmds=$lt_module_expsym_cmds_RC

# Commands to strip libraries.
old_striplib=$lt_old_striplib
striplib=$lt_striplib

# Dependencies to place before the objects being linked to create a
# shared library.
predep_objects=$lt_predep_objects_RC

# Dependencies to place after the objects being linked to create a
# shared library.
postdep_objects=$lt_postdep_objects_RC

# Dependencies to place before the objects being linked to create a
# shared library.
predeps=$lt_predeps_RC

# Dependencies to place after the objects being linked to create a
# shared library.
postdeps=$lt_postdeps_RC

# The library search path used internally by the compiler when linking
# a shared library.
compiler_lib_search_path=$lt_compiler_lib_search_path_RC

# Method to check whether dependent libraries are shared objects.
deplibs_check_method=$lt_deplibs_check_method

# Command to use when deplibs_check_method == file_magic.
file_magic_cmd=$lt_file_magic_cmd

# Flag that allows shared libraries with undefined symbols to be built.
allow_undefined_flag=$lt_allow_undefined_flag_RC

# Flag that forces no undefined symbols.
no_undefined_flag=$lt_no_undefined_flag_RC

# Commands used to finish a libtool library installation in a directory.
finish_cmds=$lt_finish_cmds

# Same as above, but a single script fragment to be evaled but not shown.
finish_eval=$lt_finish_eval

# Take the output of nm and produce a listing of raw symbols and C names.
global_symbol_pipe=$lt_lt_cv_sys_global_symbol_pipe

# Transform the output of nm in a proper C declaration
global_symbol_to_cdecl=$lt_lt_cv_sys_global_symbol_to_cdecl

# Transform the output of nm in a C name address pair
global_symbol_to_c_name_address=$lt_lt_cv_sys_global_symbol_to_c_name_address

# This is the shared library runtime path variable.
runpath_var=$runpath_var

# This is the shared library path variable.
shlibpath_var=$shlibpath_var

# Is shlibpath searched before the hard-coded library search path?
shlibpath_overrides_runpath=$shlibpath_overrides_runpath

# How to hardcode a shared library path into an executable.
hardcode_action=$hardcode_action_RC

# Whether we should hardcode library paths into libraries.
hardcode_into_libs=$hardcode_into_libs

# Flag to hardcode \$libdir into a binary during linking.
# This must work even if \$libdir does not exist.
hardcode_libdir_flag_spec=$lt_hardcode_libdir_flag_spec_RC

# If ld is used when linking, flag to hardcode \$libdir into
# a binary during linking. This must work even if \$libdir does
# not exist.
hardcode_libdir_flag_spec_ld=$lt_hardcode_libdir_flag_spec_ld_RC

# Whether we need a single -rpath flag with a separated argument.
hardcode_libdir_separator=$lt_hardcode_libdir_separator_RC

# Set to yes if using DIR/libNAME${shared_ext} during linking hardcodes DIR into the
# resulting binary.
hardcode_direct=$hardcode_direct_RC

# Set to yes if using the -LDIR flag during linking hardcodes DIR into the
# resulting binary.
hardcode_minus_L=$hardcode_minus_L_RC

# Set to yes if using SHLIBPATH_VAR=DIR during linking hardcodes DIR into
# the resulting binary.
hardcode_shlibpath_var=$hardcode_shlibpath_var_RC

# Set to yes if building a shared library automatically hardcodes DIR into the library
# and all subsequent libraries and executables linked against it.
hardcode_automatic=$hardcode_automatic_RC

# Variables whose values should be saved in libtool wrapper scripts and
# restored at relink time.
variables_saved_for_relink="$variables_saved_for_relink"

# Whether libtool must link a program against all its dependency libraries.
link_all_deplibs=$link_all_deplibs_RC

# Compile-time system search path for libraries
sys_lib_search_path_spec=$lt_sys_lib_search_path_spec

# Run-time system search path for libraries
sys_lib_dlsearch_path_spec=$lt_sys_lib_dlsearch_path_spec

# Fix the shell variable \$srcfile for the compiler.
fix_srcfile_path="$fix_srcfile_path_RC"

# Set to yes if exported symbols are required.
always_export_symbols=$always_export_symbols_RC

# The commands to list exported symbols.
export_symbols_cmds=$lt_export_symbols_cmds_RC

# The commands to extract the exported symbol list from a shared archive.
extract_expsyms_cmds=$lt_extract_expsyms_cmds

# Symbols that should not be listed in the preloaded symbols.
exclude_expsyms=$lt_exclude_expsyms_RC

# Symbols that must always be exported.
include_expsyms=$lt_include_expsyms_RC

# ### END LIBTOOL TAG CONFIG: $tagname

__EOF__


else
  # If there is no Makefile yet, we rely on a make rule to execute
  # `config.status --recheck' to rerun these tests and create the
  # libtool script then.
  ltmain_in=`echo $ltmain | sed -e 's/\.sh$/.in/'`
  if test -f "$ltmain_in"; then
    test -f Makefile && make "$ltmain"
  fi
fi


ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu

CC="$lt_save_CC"

	;;

      *)
	{ { echo "$as_me:$LINENO: error: Unsupported tag name: $tagname" >&5
echo "$as_me: error: Unsupported tag name: $tagname" >&2;}
   { (exit 1); exit 1; }; }
	;;
      esac

      # Append the new tag name to the list of available tags.
      if test -n "$tagname" ; then
      available_tags="$available_tags $tagname"
    fi
    fi
  done
  IFS="$lt_save_ifs"

  # Now substitute the updated list of available tags.
  if eval "sed -e 's/^available_tags=.*\$/available_tags=\"$available_tags\"/' \"$ofile\" > \"${ofile}T\""; then
    mv "${ofile}T" "$ofile"
    chmod +x "$ofile"
  else
    rm -f "${ofile}T"
    { { echo "$as_me:$LINENO: error: unable to update list of available tagged configurations." >&5
echo "$as_me: error: unable to update list of available tagged configurations." >&2;}
   { (exit 1); exit 1; }; }
  fi
fi



# This can be used to rebuild libtool when needed
LIBTOOL_DEPS="$ac_aux_dir/ltmain.sh"

# Always use our own libtool.
LIBTOOL='$(SHELL) $(top_builddir)/libtool'

# Prevent multiple expansion





















OBJSUF=lo
LIBSUF=la

else

enable_shared=no

fi

if test "$enable_shared" = "no"; then
  OBJSUF=o
  LIBSUF=a
fi

ENABLESHARED=$enable_shared



if test $components == "yes"; then

  if test $HAVE_MPI == "yes" &&
     test $HAVE_MPIPP == "no"; then
    { { echo "$as_me:$LINENO: error: libmpi++ needed for mpi cca components" >&5
echo "$as_me: error: libmpi++ needed for mpi cca components" >&2;}
   { (exit 1); exit 1; }; }
  fi

  if test -z $CCA_CHEM_CONFIG && ! test -x $CCA_CHEM_CONFIG; then
    { { echo "$as_me:$LINENO: error: cca-chem-config is required to build CCA component code" >&5
echo "$as_me: error: cca-chem-config is required to build CCA component code" >&2;}
   { (exit 1); exit 1; }; }
  fi

  CCA_CHEM_INCLUDE=`$CCA_CHEM_CONFIG --includedir`
  CCA_CHEM_LIB=`$CCA_CHEM_CONFIG --libdir`
  CCA_CHEM_PREFIX=`$CCA_CHEM_CONFIG --prefix`
  CCA_CHEM_REPO=$CCA_CHEM_PREFIX/repo




  CCAFE_CONFIG=`$CCA_CHEM_CONFIG --ccafe-config`
  ENABLE_PYTHON="no" # no need for python checks


  # ccaffeine gives us everything else

# Check whether --with-ccafe-config or --without-ccafe-config was given.
if test "${with_ccafe_config+set}" = set; then
  withval="$with_ccafe_config"
   CCAFE_CONFIG=$withval
else
   if test -z $CCAFE_CONFIG || test ! -x $CCAFE_CONFIG; then
      # Extract the first word of "ccafe-config", so it can be a program name with args.
set dummy ccafe-config; ac_word=$2
echo "$as_me:$LINENO: checking for $ac_word" >&5
echo $ECHO_N "checking for $ac_word... $ECHO_C" >&6
if test "${ac_cv_path_CCAFE_CONFIG+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  case $CCAFE_CONFIG in
  [\\/]* | ?:[\\/]*)
  ac_cv_path_CCAFE_CONFIG="$CCAFE_CONFIG" # Let the user override the test with a path.
  ;;
  *)
  as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
  IFS=$as_save_IFS
  test -z "$as_dir" && as_dir=.
  for ac_exec_ext in '' $ac_executable_extensions; do
  if $as_executable_p "$as_dir/$ac_word$ac_exec_ext"; then
    ac_cv_path_CCAFE_CONFIG="$as_dir/$ac_word$ac_exec_ext"
    echo "$as_me:$LINENO: found $as_dir/$ac_word$ac_exec_ext" >&5
    break 2
  fi
done
done

  test -z "$ac_cv_path_CCAFE_CONFIG" && ac_cv_path_CCAFE_CONFIG=""not-found""
  ;;
esac
fi
CCAFE_CONFIG=$ac_cv_path_CCAFE_CONFIG

if test -n "$CCAFE_CONFIG"; then
  echo "$as_me:$LINENO: result: $CCAFE_CONFIG" >&5
echo "${ECHO_T}$CCAFE_CONFIG" >&6
else
  echo "$as_me:$LINENO: result: no" >&5
echo "${ECHO_T}no" >&6
fi

    fi


fi;
  if ! test -x $CCAFE_CONFIG; then
    { { echo "$as_me:$LINENO: error: ccaffeine not found, use --with-ccafe-config" >&5
echo "$as_me: error: ccaffeine not found, use --with-ccafe-config" >&2;}
   { (exit 1); exit 1; }; }
  fi
  CCAFE_INCLUDE=`$CCAFE_CONFIG --var CCAFE_pkgincludedir`
  CCAFE_LIB=`$CCAFE_CONFIG --var CCAFE_pkglibdir`
  CCAFE_SHARE=`$CCAFE_CONFIG --var CCAFE_pkgdatadir`
  CCAFE_BIN=`$CCAFE_CONFIG --var CCAFE_bindir`






  # check for cca-spec-babel
  CCA_SPEC_BABEL_CONFIG=`$CCAFE_CONFIG --var CCAFE_CCA_SPEC_BABEL_CONFIG`
  if test -z $CCA_SPEC_BABEL_CONFIG || ! test -x $CCA_SPEC_BABEL_CONFIG; then
    { { echo "$as_me:$LINENO: error: can't find cca-spec-babel-config" >&5
echo "$as_me: error: can't find cca-spec-babel-config" >&2;}
   { (exit 1); exit 1; }; }
  fi
  CCA_SPEC_BABEL_INCLUDE=`$CCA_SPEC_BABEL_CONFIG --var CCASPEC_pkgincludedir`
  CCA_SPEC_BABEL_LIB=`$CCA_SPEC_BABEL_CONFIG --var CCASPEC_pkglibdir`
  CCA_SPEC_BABEL_SHARE=`$CCA_SPEC_BABEL_CONFIG --var CCASPEC_pkgdatadir`





  # check for cca-spec-classic
  CCA_SPEC_CLASSIC_ROOT=`$CCAFE_CONFIG --var CCAFE_CLASSIC_CCA_ROOT`
  CCA_SPEC_CLASSIC_CONFIG="$CCA_SPEC_CLASSIC_ROOT/bin/cca-spec-classic-config"
  if test -z $CCA_SPEC_CLASSIC_CONFIG || test ! -e $CCA_SPEC_CLASSIC_CONFIG; then
    { { echo "$as_me:$LINENO: error: can't find cca-spec-classic-config" >&5
echo "$as_me: error: can't find cca-spec-classic-config" >&2;}
   { (exit 1); exit 1; }; }
  fi
  CCA_SPEC_CLASSIC_INCLUDE=`$CCA_SPEC_CLASSIC_CONFIG --var CLASSIC_pkgincludedir`
  CCA_SPEC_CLASSIC_LIB=`$CCA_SPEC_CLASSIC_CONFIG --var CLASSIC_pkglibdir`
  CCA_SPEC_CLASSIC_SHARE=`$CCA_SPEC_CLASSIC_CONFIG --var CLASSIC_pkgdatadir`





  # check for babel
  BABEL_CONFIG=`$CCA_SPEC_BABEL_CONFIG --var CCASPEC_BABEL_BABEL_CONFIG`
  if test ! -x $BABEL_CONFIG; then
    { { echo "$as_me:$LINENO: error: can't find babel-config" >&5
echo "$as_me: error: can't find babel-config" >&2;}
   { (exit 1); exit 1; }; }
  fi
  BABEL_INCLUDE=`$BABEL_CONFIG --includedir`
  BABEL_LIB=`$BABEL_CONFIG --libdir`
  BABEL_SHARE=`$BABEL_CONFIG --datadir`
  BABEL_BIN=`$BABEL_CONFIG --bindir`






  # check for babel compilers
  BABEL_CC=`$BABEL_CONFIG --query-var=CC`
  BABEL_CFLAGS=`$BABEL_CONFIG --query-var=CFLAGS`
  BABEL_CXX=`$BABEL_CONFIG --query-var=CXX`
  BABEL_CXXFLAGS=`$BABEL_CONFIG --query-var=CXXFLAGS`





  # might as well use babel's libtool
  BABEL_BIN=`$BABEL_CONFIG --bindir`
  BABEL_LIBTOOL=$BABEL_BIN/babel-libtool
  if test -z $BABEL_LIBTOOL || ! test -x $BABEL_LIBTOOL; then
    { { echo "$as_me:$LINENO: error: can't find babel-libtool" >&5
echo "$as_me: error: can't find babel-libtool" >&2;}
   { (exit 1); exit 1; }; }
  fi


  # check mpi configuration
  CCAFE_MPI_INCLUDE=`$CCAFE_CONFIG --var CCAFE_MPI_INC`
  CCAFE_MPI_LIB=`$CCAFE_CONFIG --var CCAFE_MPI_LIBDIR`
  CCAFE_MPI_BIN=`$CCAFE_CONFIG --var CCAFE_MPI_BIN`
  if test -z "$CCAFE_MPI_INCLUDE"; then
    CCAFE_MPI_ENABLE="no"
    { echo "$as_me:$LINENO: WARNING: Ccaffeine not configured for MPI" >&5
echo "$as_me: WARNING: Ccaffeine not configured for MPI" >&2;}
  else
   CCAFE_MPI_ENABLE="yes"
   CCAFE_MPI_INCLUDE=`echo $CCAFE_MPI_INCLUDE | sed 's/^\-I//'`
  fi





  if test $ENABLE_PYTHON == "yes"; then
    # check for babel python
    BABEL_PYTHON_ENABLE=`$BABEL_CONFIG --query-var=SUPPORT_PYTHON`
    if test $BABEL_PYTHON_ENABLE == "false"; then
      { { echo "$as_me:$LINENO: error: Babel not properly configured for python" >&5
echo "$as_me: error: Babel not properly configured for python" >&2;}
   { (exit 1); exit 1; }; }
    fi
    # check that ccafe is configured for python
    if ! test -d $CCAFE_ROOT/lib/python$PYTHON_VERSION/site-packages/ccaffeine; then
      { { echo "$as_me:$LINENO: error: Ccaffeine not properly configured for Python" >&5
echo "$as_me: error: Ccaffeine not properly configured for Python" >&2;}
   { (exit 1); exit 1; }; }
    else
      CCAFE_PYTHON_ENABLE="yes"
    fi
    BABEL_PYTHON=`$BABEL_CONFIG --query-var=WHICH_PYTHON`
    BABEL_PYTHON_VERSION=`$BABEL_CONFIG --query-var=PYTHON_VERSION`
    BABEL_PYTHON_LIB=`$BABEL_CONFIG --query-var=PYTHONLIB`/site-packages
    BABEL_PYTHON_INCLUDE=`$BABEL_CONFIG --query-var=PYTHONINC`




  else
    BABEL_PYTHON_ENABLE="no"
    CCAFE_PYTHON_ENABLE="no"
  fi

  echo -e "\nCCA Tools Configuration:"
  echo -e "---------------------------------------------------------------"
  echo -e "ccafe config:\n  $CCAFE_CONFIG"
  echo -e "ccafe include:\n  $CCAFE_INCLUDE"
  echo -e "ccafe lib:\n  $CCAFE_LIB"
  echo -e "ccafe share:\n  $CCAFE_SHARE"
  echo -e "ccafe bin:\n  $CCAFE_BIN"
  echo -e "ccafe python enabled:\n  $CCAFE_PYTHON_ENABLE"
  echo -e "ccafe mpi enabled\n  $CCAFE_MPI_ENABLE"
  if test $CCAFE_MPI_ENABLE == "yes"; then
    echo -e "ccafe mpi include:\n  $CCAFE_MPI_INCLUDE"
    echo -e "ccafe mpi lib:\n  $CCAFE_MPI_LIB"
    echo -e "ccafe mpi bin:\n  $CCAFE_MPI_BIN"
  fi
  echo -e "cca-spec-babel-config:\n $CCA_SPEC_BABEL_CONFIG"
  echo -e "cca-spec-babel include:\n  $CCA_SPEC_BABEL_INCLUDE"
  echo -e "cca-spec-babel lib:\n  $CCA_SPEC_BABEL_LIB"
  echo -e "cca-spec-babel share:\n  $CCA_SPEC_BABEL_SHARE"
  echo -e "cca-spec-classic-config:\n  $CCA_SPEC_CLASSIC_CONFIG"
  echo -e "cca-spec-classic include:\n  $CCA_SPEC_CLASSIC_INCLUDE"
  echo -e "cca-spec-classic lib:\n  $CCA_SPEC_CLASSIC_LIB"
  echo -e "cca-spec-classic share:\n  $CCA_SPEC_CLASSIC_SHARE"
  echo -e "babel-config:\n  $BABEL_CONFIG"
  echo -e "babel include:\n  $BABEL_INCLUDE"
  echo -e "babel lib:\n  $BABEL_LIB"
  echo -e "babel share:\n  $BABEL_SHARE"
  echo -e "babel bin:\n  $BABEL_BIN"
  echo -e "babel C compiler:\n  $BABEL_CC"
  echo -e "babel C++ compiler:\n  $BABEL_CXX"
  echo -e "babel CFLAGS:\n  $BABEL_CFLAGS"
  echo -e "babel CXXFLAGS:\n  $BABEL_CXXFLAGS"
  echo -e "babel libtool:\n  $BABEL_LIBTOOL"
  echo -e "babel python enabled:\n  $BABEL_PYTHON_ENABLE\n"



  LIBS="-L$CCAFE_LIB $LIBS"
  CCA_CHEM_INCLUDE=-I$CCA_CHEM_INCLUDE
  BABEL_INCLUDE=-I$BABEL_INCLUDE
  CCA_SPEC_BABEL_INCLUDE=-I$CCA_SPEC_BABEL_INCLUDE
  CCAFE_INCLUDE="-I$CCAFE_INCLUDE -I$CCAFE_INCLUDE/dc/babel/babel-cca/server"
  CPPFLAGS="$CPPFLAGS $BABEL_INCLUDE $CCA_SPEC_BABEL_INCLUDE $CCA_CHEM_INCLUDE $CCAFE_INCLUDE"

  if test "${ac_cv_header_sidl_h+set}" = set; then
  echo "$as_me:$LINENO: checking for sidl.h" >&5
echo $ECHO_N "checking for sidl.h... $ECHO_C" >&6
if test "${ac_cv_header_sidl_h+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
fi
echo "$as_me:$LINENO: result: $ac_cv_header_sidl_h" >&5
echo "${ECHO_T}$ac_cv_header_sidl_h" >&6
else
  # Is the header compilable?
echo "$as_me:$LINENO: checking sidl.h usability" >&5
echo $ECHO_N "checking sidl.h usability... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
$ac_includes_default
#include 
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_header_compiler=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_header_compiler=no
fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext
echo "$as_me:$LINENO: result: $ac_header_compiler" >&5
echo "${ECHO_T}$ac_header_compiler" >&6

# Is the header present?
echo "$as_me:$LINENO: checking sidl.h presence" >&5
echo $ECHO_N "checking sidl.h presence... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include 
_ACEOF
if { (eval echo "$as_me:$LINENO: \"$ac_cpp conftest.$ac_ext\"") >&5
  (eval $ac_cpp conftest.$ac_ext) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } >/dev/null; then
  if test -s conftest.err; then
    ac_cpp_err=$ac_c_preproc_warn_flag
    ac_cpp_err=$ac_cpp_err$ac_c_werror_flag
  else
    ac_cpp_err=
  fi
else
  ac_cpp_err=yes
fi
if test -z "$ac_cpp_err"; then
  ac_header_preproc=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

  ac_header_preproc=no
fi
rm -f conftest.err conftest.$ac_ext
echo "$as_me:$LINENO: result: $ac_header_preproc" >&5
echo "${ECHO_T}$ac_header_preproc" >&6

# So?  What about this header?
case $ac_header_compiler:$ac_header_preproc:$ac_c_preproc_warn_flag in
  yes:no: )
    { echo "$as_me:$LINENO: WARNING: sidl.h: accepted by the compiler, rejected by the preprocessor!" >&5
echo "$as_me: WARNING: sidl.h: accepted by the compiler, rejected by the preprocessor!" >&2;}
    { echo "$as_me:$LINENO: WARNING: sidl.h: proceeding with the compiler's result" >&5
echo "$as_me: WARNING: sidl.h: proceeding with the compiler's result" >&2;}
    ac_header_preproc=yes
    ;;
  no:yes:* )
    { echo "$as_me:$LINENO: WARNING: sidl.h: present but cannot be compiled" >&5
echo "$as_me: WARNING: sidl.h: present but cannot be compiled" >&2;}
    { echo "$as_me:$LINENO: WARNING: sidl.h:     check for missing prerequisite headers?" >&5
echo "$as_me: WARNING: sidl.h:     check for missing prerequisite headers?" >&2;}
    { echo "$as_me:$LINENO: WARNING: sidl.h: see the Autoconf documentation" >&5
echo "$as_me: WARNING: sidl.h: see the Autoconf documentation" >&2;}
    { echo "$as_me:$LINENO: WARNING: sidl.h:     section \"Present But Cannot Be Compiled\"" >&5
echo "$as_me: WARNING: sidl.h:     section \"Present But Cannot Be Compiled\"" >&2;}
    { echo "$as_me:$LINENO: WARNING: sidl.h: proceeding with the preprocessor's result" >&5
echo "$as_me: WARNING: sidl.h: proceeding with the preprocessor's result" >&2;}
    { echo "$as_me:$LINENO: WARNING: sidl.h: in the future, the compiler will take precedence" >&5
echo "$as_me: WARNING: sidl.h: in the future, the compiler will take precedence" >&2;}
    (
      cat <<\_ASBOX
## ------------------------------------------ ##
## Report this to the AC_PACKAGE_NAME lists.  ##
## ------------------------------------------ ##
_ASBOX
    ) |
      sed "s/^/$as_me: WARNING:     /" >&2
    ;;
esac
echo "$as_me:$LINENO: checking for sidl.h" >&5
echo $ECHO_N "checking for sidl.h... $ECHO_C" >&6
if test "${ac_cv_header_sidl_h+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  ac_cv_header_sidl_h=$ac_header_preproc
fi
echo "$as_me:$LINENO: result: $ac_cv_header_sidl_h" >&5
echo "${ECHO_T}$ac_cv_header_sidl_h" >&6

fi
if test $ac_cv_header_sidl_h = yes; then
  cat >>confdefs.h <<\_ACEOF
#define HAVE_SIDL_HEADERS 1
_ACEOF

else
  { { echo "$as_me:$LINENO: error: problem with babel headers" >&5
echo "$as_me: error: problem with babel headers" >&2;}
   { (exit 1); exit 1; }; }
fi


  if test "${ac_cv_header_gov_cca_IOR_h+set}" = set; then
  echo "$as_me:$LINENO: checking for gov_cca_IOR.h" >&5
echo $ECHO_N "checking for gov_cca_IOR.h... $ECHO_C" >&6
if test "${ac_cv_header_gov_cca_IOR_h+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
fi
echo "$as_me:$LINENO: result: $ac_cv_header_gov_cca_IOR_h" >&5
echo "${ECHO_T}$ac_cv_header_gov_cca_IOR_h" >&6
else
  # Is the header compilable?
echo "$as_me:$LINENO: checking gov_cca_IOR.h usability" >&5
echo $ECHO_N "checking gov_cca_IOR.h usability... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
$ac_includes_default
#include 
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_header_compiler=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_header_compiler=no
fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext
echo "$as_me:$LINENO: result: $ac_header_compiler" >&5
echo "${ECHO_T}$ac_header_compiler" >&6

# Is the header present?
echo "$as_me:$LINENO: checking gov_cca_IOR.h presence" >&5
echo $ECHO_N "checking gov_cca_IOR.h presence... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include 
_ACEOF
if { (eval echo "$as_me:$LINENO: \"$ac_cpp conftest.$ac_ext\"") >&5
  (eval $ac_cpp conftest.$ac_ext) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } >/dev/null; then
  if test -s conftest.err; then
    ac_cpp_err=$ac_c_preproc_warn_flag
    ac_cpp_err=$ac_cpp_err$ac_c_werror_flag
  else
    ac_cpp_err=
  fi
else
  ac_cpp_err=yes
fi
if test -z "$ac_cpp_err"; then
  ac_header_preproc=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

  ac_header_preproc=no
fi
rm -f conftest.err conftest.$ac_ext
echo "$as_me:$LINENO: result: $ac_header_preproc" >&5
echo "${ECHO_T}$ac_header_preproc" >&6

# So?  What about this header?
case $ac_header_compiler:$ac_header_preproc:$ac_c_preproc_warn_flag in
  yes:no: )
    { echo "$as_me:$LINENO: WARNING: gov_cca_IOR.h: accepted by the compiler, rejected by the preprocessor!" >&5
echo "$as_me: WARNING: gov_cca_IOR.h: accepted by the compiler, rejected by the preprocessor!" >&2;}
    { echo "$as_me:$LINENO: WARNING: gov_cca_IOR.h: proceeding with the compiler's result" >&5
echo "$as_me: WARNING: gov_cca_IOR.h: proceeding with the compiler's result" >&2;}
    ac_header_preproc=yes
    ;;
  no:yes:* )
    { echo "$as_me:$LINENO: WARNING: gov_cca_IOR.h: present but cannot be compiled" >&5
echo "$as_me: WARNING: gov_cca_IOR.h: present but cannot be compiled" >&2;}
    { echo "$as_me:$LINENO: WARNING: gov_cca_IOR.h:     check for missing prerequisite headers?" >&5
echo "$as_me: WARNING: gov_cca_IOR.h:     check for missing prerequisite headers?" >&2;}
    { echo "$as_me:$LINENO: WARNING: gov_cca_IOR.h: see the Autoconf documentation" >&5
echo "$as_me: WARNING: gov_cca_IOR.h: see the Autoconf documentation" >&2;}
    { echo "$as_me:$LINENO: WARNING: gov_cca_IOR.h:     section \"Present But Cannot Be Compiled\"" >&5
echo "$as_me: WARNING: gov_cca_IOR.h:     section \"Present But Cannot Be Compiled\"" >&2;}
    { echo "$as_me:$LINENO: WARNING: gov_cca_IOR.h: proceeding with the preprocessor's result" >&5
echo "$as_me: WARNING: gov_cca_IOR.h: proceeding with the preprocessor's result" >&2;}
    { echo "$as_me:$LINENO: WARNING: gov_cca_IOR.h: in the future, the compiler will take precedence" >&5
echo "$as_me: WARNING: gov_cca_IOR.h: in the future, the compiler will take precedence" >&2;}
    (
      cat <<\_ASBOX
## ------------------------------------------ ##
## Report this to the AC_PACKAGE_NAME lists.  ##
## ------------------------------------------ ##
_ASBOX
    ) |
      sed "s/^/$as_me: WARNING:     /" >&2
    ;;
esac
echo "$as_me:$LINENO: checking for gov_cca_IOR.h" >&5
echo $ECHO_N "checking for gov_cca_IOR.h... $ECHO_C" >&6
if test "${ac_cv_header_gov_cca_IOR_h+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  ac_cv_header_gov_cca_IOR_h=$ac_header_preproc
fi
echo "$as_me:$LINENO: result: $ac_cv_header_gov_cca_IOR_h" >&5
echo "${ECHO_T}$ac_cv_header_gov_cca_IOR_h" >&6

fi
if test $ac_cv_header_gov_cca_IOR_h = yes; then
  cat >>confdefs.h <<\_ACEOF
#define HAVE_CCA_SPEC_BABEL_HEADERS 1
_ACEOF

else
  { { echo "$as_me:$LINENO: error: problem with cca-spec-babel headers" >&5
echo "$as_me: error: problem with cca-spec-babel headers" >&2;}
   { (exit 1); exit 1; }; }
fi


  if test "${ac_cv_header_Chemistry_QC_Model_IOR_h+set}" = set; then
  echo "$as_me:$LINENO: checking for Chemistry_QC_Model_IOR.h" >&5
echo $ECHO_N "checking for Chemistry_QC_Model_IOR.h... $ECHO_C" >&6
if test "${ac_cv_header_Chemistry_QC_Model_IOR_h+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
fi
echo "$as_me:$LINENO: result: $ac_cv_header_Chemistry_QC_Model_IOR_h" >&5
echo "${ECHO_T}$ac_cv_header_Chemistry_QC_Model_IOR_h" >&6
else
  # Is the header compilable?
echo "$as_me:$LINENO: checking Chemistry_QC_Model_IOR.h usability" >&5
echo $ECHO_N "checking Chemistry_QC_Model_IOR.h usability... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
$ac_includes_default
#include 
_ACEOF
rm -f conftest.$ac_objext
if { (eval echo "$as_me:$LINENO: \"$ac_compile\"") >&5
  (eval $ac_compile) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } &&
	 { ac_try='test -z "$ac_c_werror_flag"
			 || test ! -s conftest.err'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; } &&
	 { ac_try='test -s conftest.$ac_objext'
  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
  (eval $ac_try) 2>&5
  ac_status=$?
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); }; }; then
  ac_header_compiler=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

ac_header_compiler=no
fi
rm -f conftest.err conftest.$ac_objext conftest.$ac_ext
echo "$as_me:$LINENO: result: $ac_header_compiler" >&5
echo "${ECHO_T}$ac_header_compiler" >&6

# Is the header present?
echo "$as_me:$LINENO: checking Chemistry_QC_Model_IOR.h presence" >&5
echo $ECHO_N "checking Chemistry_QC_Model_IOR.h presence... $ECHO_C" >&6
cat >conftest.$ac_ext <<_ACEOF
/* confdefs.h.  */
_ACEOF
cat confdefs.h >>conftest.$ac_ext
cat >>conftest.$ac_ext <<_ACEOF
/* end confdefs.h.  */
#include 
_ACEOF
if { (eval echo "$as_me:$LINENO: \"$ac_cpp conftest.$ac_ext\"") >&5
  (eval $ac_cpp conftest.$ac_ext) 2>conftest.er1
  ac_status=$?
  grep -v '^ *+' conftest.er1 >conftest.err
  rm -f conftest.er1
  cat conftest.err >&5
  echo "$as_me:$LINENO: \$? = $ac_status" >&5
  (exit $ac_status); } >/dev/null; then
  if test -s conftest.err; then
    ac_cpp_err=$ac_c_preproc_warn_flag
    ac_cpp_err=$ac_cpp_err$ac_c_werror_flag
  else
    ac_cpp_err=
  fi
else
  ac_cpp_err=yes
fi
if test -z "$ac_cpp_err"; then
  ac_header_preproc=yes
else
  echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5

  ac_header_preproc=no
fi
rm -f conftest.err conftest.$ac_ext
echo "$as_me:$LINENO: result: $ac_header_preproc" >&5
echo "${ECHO_T}$ac_header_preproc" >&6

# So?  What about this header?
case $ac_header_compiler:$ac_header_preproc:$ac_c_preproc_warn_flag in
  yes:no: )
    { echo "$as_me:$LINENO: WARNING: Chemistry_QC_Model_IOR.h: accepted by the compiler, rejected by the preprocessor!" >&5
echo "$as_me: WARNING: Chemistry_QC_Model_IOR.h: accepted by the compiler, rejected by the preprocessor!" >&2;}
    { echo "$as_me:$LINENO: WARNING: Chemistry_QC_Model_IOR.h: proceeding with the compiler's result" >&5
echo "$as_me: WARNING: Chemistry_QC_Model_IOR.h: proceeding with the compiler's result" >&2;}
    ac_header_preproc=yes
    ;;
  no:yes:* )
    { echo "$as_me:$LINENO: WARNING: Chemistry_QC_Model_IOR.h: present but cannot be compiled" >&5
echo "$as_me: WARNING: Chemistry_QC_Model_IOR.h: present but cannot be compiled" >&2;}
    { echo "$as_me:$LINENO: WARNING: Chemistry_QC_Model_IOR.h:     check for missing prerequisite headers?" >&5
echo "$as_me: WARNING: Chemistry_QC_Model_IOR.h:     check for missing prerequisite headers?" >&2;}
    { echo "$as_me:$LINENO: WARNING: Chemistry_QC_Model_IOR.h: see the Autoconf documentation" >&5
echo "$as_me: WARNING: Chemistry_QC_Model_IOR.h: see the Autoconf documentation" >&2;}
    { echo "$as_me:$LINENO: WARNING: Chemistry_QC_Model_IOR.h:     section \"Present But Cannot Be Compiled\"" >&5
echo "$as_me: WARNING: Chemistry_QC_Model_IOR.h:     section \"Present But Cannot Be Compiled\"" >&2;}
    { echo "$as_me:$LINENO: WARNING: Chemistry_QC_Model_IOR.h: proceeding with the preprocessor's result" >&5
echo "$as_me: WARNING: Chemistry_QC_Model_IOR.h: proceeding with the preprocessor's result" >&2;}
    { echo "$as_me:$LINENO: WARNING: Chemistry_QC_Model_IOR.h: in the future, the compiler will take precedence" >&5
echo "$as_me: WARNING: Chemistry_QC_Model_IOR.h: in the future, the compiler will take precedence" >&2;}
    (
      cat <<\_ASBOX
## ------------------------------------------ ##
## Report this to the AC_PACKAGE_NAME lists.  ##
## ------------------------------------------ ##
_ASBOX
    ) |
      sed "s/^/$as_me: WARNING:     /" >&2
    ;;
esac
echo "$as_me:$LINENO: checking for Chemistry_QC_Model_IOR.h" >&5
echo $ECHO_N "checking for Chemistry_QC_Model_IOR.h... $ECHO_C" >&6
if test "${ac_cv_header_Chemistry_QC_Model_IOR_h+set}" = set; then
  echo $ECHO_N "(cached) $ECHO_C" >&6
else
  ac_cv_header_Chemistry_QC_Model_IOR_h=$ac_header_preproc
fi
echo "$as_me:$LINENO: result: $ac_cv_header_Chemistry_QC_Model_IOR_h" >&5
echo "${ECHO_T}$ac_cv_header_Chemistry_QC_Model_IOR_h" >&6

fi
if test $ac_cv_header_Chemistry_QC_Model_IOR_h = yes; then
  cat >>confdefs.h <<\_ACEOF
#define HAVE_CCA_CHEM_HEADERS 1
_ACEOF

else
  { { echo "$as_me:$LINENO: error: problem with cca-chem-generic headers" >&5
echo "$as_me: error: problem with cca-chem-generic headers" >&2;}
   { (exit 1); exit 1; }; }
fi



else
  EXCLUDED_DIRS="-x LIB_CCA -x SRC_LIB_CHEMISTRY_CCA -x SRC_LIB_CHEMISTRY_QC_INTCCA $EXCLUDED_DIRS"
fi


SCLIBS=`$PERL $srcdir/bin/listlibs.pl -I$srcdir/src/lib -DLIBSUF=$LIBSUF $srcdir/src/lib`



if test "$enableproduction" = "no"; then

  test "x$prefix" = xNONE && prefix="$ac_default_prefix"
  test "x$exec_prefix" = xNONE && exec_prefix='${prefix}'
  ac_define_dir=`eval echo $srcdir/lib`
  ac_define_dir=`eval echo $ac_define_dir`
  cat >>confdefs.h <<_ACEOF
#define SRC_SCLIBDIR "$ac_define_dir"
_ACEOF


fi

  test "x$prefix" = xNONE && prefix="$ac_default_prefix"
  test "x$exec_prefix" = xNONE && exec_prefix='${prefix}'
  ac_define_dir=`eval echo $prefix/lib`
  ac_define_dir=`eval echo $ac_define_dir`
  cat >>confdefs.h <<_ACEOF
#define INSTALLED_SCLIBDIR "$ac_define_dir"
_ACEOF



  test "x$prefix" = xNONE && prefix="$ac_default_prefix"
  test "x$exec_prefix" = xNONE && exec_prefix='${prefix}'
  ac_define_dir=`eval echo $scdatadir`
  ac_define_dir=`eval echo $ac_define_dir`
  cat >>confdefs.h <<_ACEOF
#define SCDATADIR "$ac_define_dir"
_ACEOF




$PERL $srcdir/bin/objectdir.pl $EXCLUDED_DIRS $srcdir

                                                                                                    ac_config_files="$ac_config_files lib/LocalMakefile lib/cca/components.cca bin/sc-config bin/mkf77sym.pl src/bin/mpqc/mpqcrun src/bin/mpqc/ccarun src/bin/mpqc/validate/makeccain.pl doc/doxygen.cfg doc/doxygen.man1.cfg doc/doxygen.man3.cfg"


test "x$prefix" = xNONE && prefix=$ac_default_prefix
# Let make expand exec_prefix.
test "x$exec_prefix" = xNONE && exec_prefix='${prefix}'

# VPATH may cause trouble with some makes, so we remove $(srcdir),
# ${srcdir} and @srcdir@ from VPATH if srcdir is ".", strip leading and
# trailing colons and then remove the whole line if VPATH becomes empty
# (actually we leave an empty line to preserve line numbers).
if test "x$srcdir" = x.; then
  ac_vpsub='/^[	 ]*VPATH[	 ]*=/{
s/:*\$(srcdir):*/:/;
s/:*\${srcdir}:*/:/;
s/:*@srcdir@:*/:/;
s/^\([^=]*=[	 ]*\):*/\1/;
s/:*$//;
s/^[^=]*=[	 ]*$//;
}'
fi

DEFS=-DHAVE_CONFIG_H

ac_libobjs=
ac_ltlibobjs=
for ac_i in : $LIBOBJS; do test "x$ac_i" = x: && continue
  # 1. Remove the extension, and $U if already installed.
  ac_i=`echo "$ac_i" |
	 sed 's/\$U\././;s/\.o$//;s/\.obj$//'`
  # 2. Add them.
  ac_libobjs="$ac_libobjs $ac_i\$U.$ac_objext"
  ac_ltlibobjs="$ac_ltlibobjs $ac_i"'$U.lo'
done
LIBOBJS=$ac_libobjs

LTLIBOBJS=$ac_ltlibobjs



: ${CONFIG_STATUS=./config.status}
ac_clean_files_save=$ac_clean_files
ac_clean_files="$ac_clean_files $CONFIG_STATUS"
{ echo "$as_me:$LINENO: creating $CONFIG_STATUS" >&5
echo "$as_me: creating $CONFIG_STATUS" >&6;}
cat >$CONFIG_STATUS <<_ACEOF
#! $SHELL
# Generated by $as_me.
# Run this file to recreate the current configuration.
# Compiler output produced by configure, useful for debugging
# configure, is in config.log if it exists.

debug=false
ac_cs_recheck=false
ac_cs_silent=false
SHELL=\${CONFIG_SHELL-$SHELL}
_ACEOF

cat >>$CONFIG_STATUS <<\_ACEOF
## --------------------- ##
## M4sh Initialization.  ##
## --------------------- ##

# Be Bourne compatible
if test -n "${ZSH_VERSION+set}" && (emulate sh) >/dev/null 2>&1; then
  emulate sh
  NULLCMD=:
  # Zsh 3.x and 4.x performs word splitting on ${1+"$@"}, which
  # is contrary to our usage.  Disable this feature.
  alias -g '${1+"$@"}'='"$@"'
elif test -n "${BASH_VERSION+set}" && (set -o posix) >/dev/null 2>&1; then
  set -o posix
fi
DUALCASE=1; export DUALCASE # for MKS sh

# Support unset when possible.
if ( (MAIL=60; unset MAIL) || exit) >/dev/null 2>&1; then
  as_unset=unset
else
  as_unset=false
fi


# Work around bugs in pre-3.0 UWIN ksh.
$as_unset ENV MAIL MAILPATH
PS1='$ '
PS2='> '
PS4='+ '

# NLS nuisances.
for as_var in \
  LANG LANGUAGE LC_ADDRESS LC_ALL LC_COLLATE LC_CTYPE LC_IDENTIFICATION \
  LC_MEASUREMENT LC_MESSAGES LC_MONETARY LC_NAME LC_NUMERIC LC_PAPER \
  LC_TELEPHONE LC_TIME
do
  if (set +x; test -z "`(eval $as_var=C; export $as_var) 2>&1`"); then
    eval $as_var=C; export $as_var
  else
    $as_unset $as_var
  fi
done

# Required to use basename.
if expr a : '\(a\)' >/dev/null 2>&1; then
  as_expr=expr
else
  as_expr=false
fi

if (basename /) >/dev/null 2>&1 && test "X`basename / 2>&1`" = "X/"; then
  as_basename=basename
else
  as_basename=false
fi


# Name of the executable.
as_me=`$as_basename "$0" ||
$as_expr X/"$0" : '.*/\([^/][^/]*\)/*$' \| \
	 X"$0" : 'X\(//\)$' \| \
	 X"$0" : 'X\(/\)$' \| \
	 .     : '\(.\)' 2>/dev/null ||
echo X/"$0" |
    sed '/^.*\/\([^/][^/]*\)\/*$/{ s//\1/; q; }
  	  /^X\/\(\/\/\)$/{ s//\1/; q; }
  	  /^X\/\(\/\).*/{ s//\1/; q; }
  	  s/.*/./; q'`


# PATH needs CR, and LINENO needs CR and PATH.
# Avoid depending upon Character Ranges.
as_cr_letters='abcdefghijklmnopqrstuvwxyz'
as_cr_LETTERS='ABCDEFGHIJKLMNOPQRSTUVWXYZ'
as_cr_Letters=$as_cr_letters$as_cr_LETTERS
as_cr_digits='0123456789'
as_cr_alnum=$as_cr_Letters$as_cr_digits

# The user is always right.
if test "${PATH_SEPARATOR+set}" != set; then
  echo "#! /bin/sh" >conf$$.sh
  echo  "exit 0"   >>conf$$.sh
  chmod +x conf$$.sh
  if (PATH="/nonexistent;."; conf$$.sh) >/dev/null 2>&1; then
    PATH_SEPARATOR=';'
  else
    PATH_SEPARATOR=:
  fi
  rm -f conf$$.sh
fi


  as_lineno_1=$LINENO
  as_lineno_2=$LINENO
  as_lineno_3=`(expr $as_lineno_1 + 1) 2>/dev/null`
  test "x$as_lineno_1" != "x$as_lineno_2" &&
  test "x$as_lineno_3"  = "x$as_lineno_2"  || {
  # Find who we are.  Look in the path if we contain no path at all
  # relative or not.
  case $0 in
    *[\\/]* ) as_myself=$0 ;;
    *) as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
  IFS=$as_save_IFS
  test -z "$as_dir" && as_dir=.
  test -r "$as_dir/$0" && as_myself=$as_dir/$0 && break
done

       ;;
  esac
  # We did not find ourselves, most probably we were run as `sh COMMAND'
  # in which case we are not to be found in the path.
  if test "x$as_myself" = x; then
    as_myself=$0
  fi
  if test ! -f "$as_myself"; then
    { { echo "$as_me:$LINENO: error: cannot find myself; rerun with an absolute path" >&5
echo "$as_me: error: cannot find myself; rerun with an absolute path" >&2;}
   { (exit 1); exit 1; }; }
  fi
  case $CONFIG_SHELL in
  '')
    as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in /bin$PATH_SEPARATOR/usr/bin$PATH_SEPARATOR$PATH
do
  IFS=$as_save_IFS
  test -z "$as_dir" && as_dir=.
  for as_base in sh bash ksh sh5; do
	 case $as_dir in
	 /*)
	   if ("$as_dir/$as_base" -c '
  as_lineno_1=$LINENO
  as_lineno_2=$LINENO
  as_lineno_3=`(expr $as_lineno_1 + 1) 2>/dev/null`
  test "x$as_lineno_1" != "x$as_lineno_2" &&
  test "x$as_lineno_3"  = "x$as_lineno_2" ') 2>/dev/null; then
	     $as_unset BASH_ENV || test "${BASH_ENV+set}" != set || { BASH_ENV=; export BASH_ENV; }
	     $as_unset ENV || test "${ENV+set}" != set || { ENV=; export ENV; }
	     CONFIG_SHELL=$as_dir/$as_base
	     export CONFIG_SHELL
	     exec "$CONFIG_SHELL" "$0" ${1+"$@"}
	   fi;;
	 esac
       done
done
;;
  esac

  # Create $as_me.lineno as a copy of $as_myself, but with $LINENO
  # uniformly replaced by the line number.  The first 'sed' inserts a
  # line-number line before each line; the second 'sed' does the real
  # work.  The second script uses 'N' to pair each line-number line
  # with the numbered line, and appends trailing '-' during
  # substitution so that $LINENO is not a special case at line end.
  # (Raja R Harinath suggested sed '=', and Paul Eggert wrote the
  # second 'sed' script.  Blame Lee E. McMahon for sed's syntax.  :-)
  sed '=' <$as_myself |
    sed '
      N
      s,$,-,
      : loop
      s,^\(['$as_cr_digits']*\)\(.*\)[$]LINENO\([^'$as_cr_alnum'_]\),\1\2\1\3,
      t loop
      s,-$,,
      s,^['$as_cr_digits']*\n,,
    ' >$as_me.lineno &&
  chmod +x $as_me.lineno ||
    { { echo "$as_me:$LINENO: error: cannot create $as_me.lineno; rerun with a POSIX shell" >&5
echo "$as_me: error: cannot create $as_me.lineno; rerun with a POSIX shell" >&2;}
   { (exit 1); exit 1; }; }

  # Don't try to exec as it changes $[0], causing all sort of problems
  # (the dirname of $[0] is not the place where we might find the
  # original and so on.  Autoconf is especially sensible to this).
  . ./$as_me.lineno
  # Exit status is that of the last command.
  exit
}


case `echo "testing\c"; echo 1,2,3`,`echo -n testing; echo 1,2,3` in
  *c*,-n*) ECHO_N= ECHO_C='
' ECHO_T='	' ;;
  *c*,*  ) ECHO_N=-n ECHO_C= ECHO_T= ;;
  *)       ECHO_N= ECHO_C='\c' ECHO_T= ;;
esac

if expr a : '\(a\)' >/dev/null 2>&1; then
  as_expr=expr
else
  as_expr=false
fi

rm -f conf$$ conf$$.exe conf$$.file
echo >conf$$.file
if ln -s conf$$.file conf$$ 2>/dev/null; then
  # We could just check for DJGPP; but this test a) works b) is more generic
  # and c) will remain valid once DJGPP supports symlinks (DJGPP 2.04).
  if test -f conf$$.exe; then
    # Don't use ln at all; we don't have any links
    as_ln_s='cp -p'
  else
    as_ln_s='ln -s'
  fi
elif ln conf$$.file conf$$ 2>/dev/null; then
  as_ln_s=ln
else
  as_ln_s='cp -p'
fi
rm -f conf$$ conf$$.exe conf$$.file

if mkdir -p . 2>/dev/null; then
  as_mkdir_p=:
else
  test -d ./-p && rmdir ./-p
  as_mkdir_p=false
fi

as_executable_p="test -f"

# Sed expression to map a string onto a valid CPP name.
as_tr_cpp="eval sed 'y%*$as_cr_letters%P$as_cr_LETTERS%;s%[^_$as_cr_alnum]%_%g'"

# Sed expression to map a string onto a valid variable name.
as_tr_sh="eval sed 'y%*+%pp%;s%[^_$as_cr_alnum]%_%g'"


# IFS
# We need space, tab and new line, in precisely that order.
as_nl='
'
IFS=" 	$as_nl"

# CDPATH.
$as_unset CDPATH

exec 6>&1

# Open the log real soon, to keep \$[0] and so on meaningful, and to
# report actual input values of CONFIG_FILES etc. instead of their
# values after options handling.  Logging --version etc. is OK.
exec 5>>config.log
{
  echo
  sed 'h;s/./-/g;s/^.../## /;s/...$/ ##/;p;x;p;x' <<_ASBOX
## Running $as_me. ##
_ASBOX
} >&5
cat >&5 <<_CSEOF

This file was extended by $as_me, which was
generated by GNU Autoconf 2.59.  Invocation command line was

  CONFIG_FILES    = $CONFIG_FILES
  CONFIG_HEADERS  = $CONFIG_HEADERS
  CONFIG_LINKS    = $CONFIG_LINKS
  CONFIG_COMMANDS = $CONFIG_COMMANDS
  $ $0 $@

_CSEOF
echo "on `(hostname || uname -n) 2>/dev/null | sed 1q`" >&5
echo >&5
_ACEOF

# Files that config.status was made for.
if test -n "$ac_config_files"; then
  echo "config_files=\"$ac_config_files\"" >>$CONFIG_STATUS
fi

if test -n "$ac_config_headers"; then
  echo "config_headers=\"$ac_config_headers\"" >>$CONFIG_STATUS
fi

if test -n "$ac_config_links"; then
  echo "config_links=\"$ac_config_links\"" >>$CONFIG_STATUS
fi

if test -n "$ac_config_commands"; then
  echo "config_commands=\"$ac_config_commands\"" >>$CONFIG_STATUS
fi

cat >>$CONFIG_STATUS <<\_ACEOF

ac_cs_usage="\
\`$as_me' instantiates files from templates according to the
current configuration.

Usage: $0 [OPTIONS] [FILE]...

  -h, --help       print this help, then exit
  -V, --version    print version number, then exit
  -q, --quiet      do not print progress messages
  -d, --debug      don't remove temporary files
      --recheck    update $as_me by reconfiguring in the same conditions
  --file=FILE[:TEMPLATE]
		   instantiate the configuration file FILE
  --header=FILE[:TEMPLATE]
		   instantiate the configuration header FILE

Configuration files:
$config_files

Configuration headers:
$config_headers

Report bugs to ."
_ACEOF

cat >>$CONFIG_STATUS <<_ACEOF
ac_cs_version="\\
config.status
configured by $0, generated by GNU Autoconf 2.59,
  with options \\"`echo "$ac_configure_args" | sed 's/[\\""\`\$]/\\\\&/g'`\\"

Copyright (C) 2003 Free Software Foundation, Inc.
This config.status script is free software; the Free Software Foundation
gives unlimited permission to copy, distribute and modify it."
srcdir=$srcdir
INSTALL="$INSTALL"
_ACEOF

cat >>$CONFIG_STATUS <<\_ACEOF
# If no file are specified by the user, then we need to provide default
# value.  By we need to know if files were specified by the user.
ac_need_defaults=:
while test $# != 0
do
  case $1 in
  --*=*)
    ac_option=`expr "x$1" : 'x\([^=]*\)='`
    ac_optarg=`expr "x$1" : 'x[^=]*=\(.*\)'`
    ac_shift=:
    ;;
  -*)
    ac_option=$1
    ac_optarg=$2
    ac_shift=shift
    ;;
  *) # This is not an option, so the user has probably given explicit
     # arguments.
     ac_option=$1
     ac_need_defaults=false;;
  esac

  case $ac_option in
  # Handling of the options.
_ACEOF
cat >>$CONFIG_STATUS <<\_ACEOF
  -recheck | --recheck | --rechec | --reche | --rech | --rec | --re | --r)
    ac_cs_recheck=: ;;
  --version | --vers* | -V )
    echo "$ac_cs_version"; exit 0 ;;
  --he | --h)
    # Conflict between --help and --header
    { { echo "$as_me:$LINENO: error: ambiguous option: $1
Try \`$0 --help' for more information." >&5
echo "$as_me: error: ambiguous option: $1
Try \`$0 --help' for more information." >&2;}
   { (exit 1); exit 1; }; };;
  --help | --hel | -h )
    echo "$ac_cs_usage"; exit 0 ;;
  --debug | --d* | -d )
    debug=: ;;
  --file | --fil | --fi | --f )
    $ac_shift
    CONFIG_FILES="$CONFIG_FILES $ac_optarg"
    ac_need_defaults=false;;
  --header | --heade | --head | --hea )
    $ac_shift
    CONFIG_HEADERS="$CONFIG_HEADERS $ac_optarg"
    ac_need_defaults=false;;
  -q | -quiet | --quiet | --quie | --qui | --qu | --q \
  | -silent | --silent | --silen | --sile | --sil | --si | --s)
    ac_cs_silent=: ;;

  # This is an error.
  -*) { { echo "$as_me:$LINENO: error: unrecognized option: $1
Try \`$0 --help' for more information." >&5
echo "$as_me: error: unrecognized option: $1
Try \`$0 --help' for more information." >&2;}
   { (exit 1); exit 1; }; } ;;

  *) ac_config_targets="$ac_config_targets $1" ;;

  esac
  shift
done

ac_configure_extra_args=

if $ac_cs_silent; then
  exec 6>/dev/null
  ac_configure_extra_args="$ac_configure_extra_args --silent"
fi

_ACEOF
cat >>$CONFIG_STATUS <<_ACEOF
if \$ac_cs_recheck; then
  echo "running $SHELL $0 " $ac_configure_args \$ac_configure_extra_args " --no-create --no-recursion" >&6
  exec $SHELL $0 $ac_configure_args \$ac_configure_extra_args --no-create --no-recursion
fi

_ACEOF





cat >>$CONFIG_STATUS <<\_ACEOF
for ac_config_target in $ac_config_targets
do
  case "$ac_config_target" in
  # Handling of arguments.
  "lib/LocalMakefile" ) CONFIG_FILES="$CONFIG_FILES lib/LocalMakefile" ;;
  "lib/cca/components.cca" ) CONFIG_FILES="$CONFIG_FILES lib/cca/components.cca" ;;
  "bin/sc-config" ) CONFIG_FILES="$CONFIG_FILES bin/sc-config" ;;
  "bin/mkf77sym.pl" ) CONFIG_FILES="$CONFIG_FILES bin/mkf77sym.pl" ;;
  "src/bin/mpqc/mpqcrun" ) CONFIG_FILES="$CONFIG_FILES src/bin/mpqc/mpqcrun" ;;
  "src/bin/mpqc/ccarun" ) CONFIG_FILES="$CONFIG_FILES src/bin/mpqc/ccarun" ;;
  "src/bin/mpqc/validate/makeccain.pl" ) CONFIG_FILES="$CONFIG_FILES src/bin/mpqc/validate/makeccain.pl" ;;
  "doc/doxygen.cfg" ) CONFIG_FILES="$CONFIG_FILES doc/doxygen.cfg" ;;
  "doc/doxygen.man1.cfg" ) CONFIG_FILES="$CONFIG_FILES doc/doxygen.man1.cfg" ;;
  "doc/doxygen.man3.cfg" ) CONFIG_FILES="$CONFIG_FILES doc/doxygen.man3.cfg" ;;
  "src/lib/scconfig.h" ) CONFIG_HEADERS="$CONFIG_HEADERS src/lib/scconfig.h" ;;
  *) { { echo "$as_me:$LINENO: error: invalid argument: $ac_config_target" >&5
echo "$as_me: error: invalid argument: $ac_config_target" >&2;}
   { (exit 1); exit 1; }; };;
  esac
done

# If the user did not use the arguments to specify the items to instantiate,
# then the envvar interface is used.  Set only those that are not.
# We use the long form for the default assignment because of an extremely
# bizarre bug on SunOS 4.1.3.
if $ac_need_defaults; then
  test "${CONFIG_FILES+set}" = set || CONFIG_FILES=$config_files
  test "${CONFIG_HEADERS+set}" = set || CONFIG_HEADERS=$config_headers
fi

# Have a temporary directory for convenience.  Make it in the build tree
# simply because there is no reason to put it here, and in addition,
# creating and moving files from /tmp can sometimes cause problems.
# Create a temporary directory, and hook for its removal unless debugging.
$debug ||
{
  trap 'exit_status=$?; rm -rf $tmp && exit $exit_status' 0
  trap '{ (exit 1); exit 1; }' 1 2 13 15
}

# Create a (secure) tmp directory for tmp files.

{
  tmp=`(umask 077 && mktemp -d -q "./confstatXXXXXX") 2>/dev/null` &&
  test -n "$tmp" && test -d "$tmp"
}  ||
{
  tmp=./confstat$$-$RANDOM
  (umask 077 && mkdir $tmp)
} ||
{
   echo "$me: cannot create a temporary directory in ." >&2
   { (exit 1); exit 1; }
}

_ACEOF

cat >>$CONFIG_STATUS <<_ACEOF

#
# CONFIG_FILES section.
#

# No need to generate the scripts if there are no CONFIG_FILES.
# This happens for instance when ./config.status config.h
if test -n "\$CONFIG_FILES"; then
  # Protect against being on the right side of a sed subst in config.status.
  sed 's/,@/@@/; s/@,/@@/; s/,;t t\$/@;t t/; /@;t t\$/s/[\\\\&,]/\\\\&/g;
   s/@@/,@/; s/@@/@,/; s/@;t t\$/,;t t/' >\$tmp/subs.sed <<\\CEOF
s,@SHELL@,$SHELL,;t t
s,@PATH_SEPARATOR@,$PATH_SEPARATOR,;t t
s,@PACKAGE_NAME@,$PACKAGE_NAME,;t t
s,@PACKAGE_TARNAME@,$PACKAGE_TARNAME,;t t
s,@PACKAGE_VERSION@,$PACKAGE_VERSION,;t t
s,@PACKAGE_STRING@,$PACKAGE_STRING,;t t
s,@PACKAGE_BUGREPORT@,$PACKAGE_BUGREPORT,;t t
s,@exec_prefix@,$exec_prefix,;t t
s,@prefix@,$prefix,;t t
s,@program_transform_name@,$program_transform_name,;t t
s,@bindir@,$bindir,;t t
s,@sbindir@,$sbindir,;t t
s,@libexecdir@,$libexecdir,;t t
s,@datadir@,$datadir,;t t
s,@sysconfdir@,$sysconfdir,;t t
s,@sharedstatedir@,$sharedstatedir,;t t
s,@localstatedir@,$localstatedir,;t t
s,@libdir@,$libdir,;t t
s,@includedir@,$includedir,;t t
s,@oldincludedir@,$oldincludedir,;t t
s,@infodir@,$infodir,;t t
s,@mandir@,$mandir,;t t
s,@build_alias@,$build_alias,;t t
s,@host_alias@,$host_alias,;t t
s,@target_alias@,$target_alias,;t t
s,@DEFS@,$DEFS,;t t
s,@ECHO_C@,$ECHO_C,;t t
s,@ECHO_N@,$ECHO_N,;t t
s,@ECHO_T@,$ECHO_T,;t t
s,@LIBS@,$LIBS,;t t
s,@build@,$build,;t t
s,@build_cpu@,$build_cpu,;t t
s,@build_vendor@,$build_vendor,;t t
s,@build_os@,$build_os,;t t
s,@host@,$host,;t t
s,@host_cpu@,$host_cpu,;t t
s,@host_vendor@,$host_vendor,;t t
s,@host_os@,$host_os,;t t
s,@target@,$target,;t t
s,@target_cpu@,$target_cpu,;t t
s,@target_vendor@,$target_vendor,;t t
s,@target_os@,$target_os,;t t
s,@SC_SO_VERSION@,$SC_SO_VERSION,;t t
s,@DOXYGEN_MAN@,$DOXYGEN_MAN,;t t
s,@FOOTER_HTML@,$FOOTER_HTML,;t t
s,@ENABLECCA@,$ENABLECCA,;t t
s,@BUILDID@,$BUILDID,;t t
s,@SC_VERSION@,$SC_VERSION,;t t
s,@ARFLAGS@,$ARFLAGS,;t t
s,@LAUNCH@,$LAUNCH,;t t
s,@CCALAUNCH@,$CCALAUNCH,;t t
s,@scdatadir@,$scdatadir,;t t
s,@scincludedir@,$scincludedir,;t t
s,@CCA_CHEM_CONFIG@,$CCA_CHEM_CONFIG,;t t
s,@compiledir@,$compiledir,;t t
s,@scbindir@,$scbindir,;t t
s,@sclibdir@,$sclibdir,;t t
s,@LN_S@,$LN_S,;t t
s,@INSTALL_PROGRAM@,$INSTALL_PROGRAM,;t t
s,@INSTALL_SCRIPT@,$INSTALL_SCRIPT,;t t
s,@INSTALL_DATA@,$INSTALL_DATA,;t t
s,@RANLIB@,$RANLIB,;t t
s,@ac_ct_RANLIB@,$ac_ct_RANLIB,;t t
s,@CC@,$CC,;t t
s,@CFLAGS@,$CFLAGS,;t t
s,@LDFLAGS@,$LDFLAGS,;t t
s,@CPPFLAGS@,$CPPFLAGS,;t t
s,@ac_ct_CC@,$ac_ct_CC,;t t
s,@EXEEXT@,$EXEEXT,;t t
s,@OBJEXT@,$OBJEXT,;t t
s,@CXX@,$CXX,;t t
s,@CXXFLAGS@,$CXXFLAGS,;t t
s,@ac_ct_CXX@,$ac_ct_CXX,;t t
s,@F77@,$F77,;t t
s,@FFLAGS@,$FFLAGS,;t t
s,@ac_ct_F77@,$ac_ct_F77,;t t
s,@FLIBS@,$FLIBS,;t t
s,@CPP@,$CPP,;t t
s,@CXXCPP@,$CXXCPP,;t t
s,@AR@,$AR,;t t
s,@PERL@,$PERL,;t t
s,@WISH@,$WISH,;t t
s,@HAVE_DOT@,$HAVE_DOT,;t t
s,@DOT_PATH@,$DOT_PATH,;t t
s,@EGREP@,$EGREP,;t t
s,@EXTRAINCLUDE@,$EXTRAINCLUDE,;t t
s,@LIBDIRS@,$LIBDIRS,;t t
s,@OBJSUF@,$OBJSUF,;t t
s,@LIBSUF@,$LIBSUF,;t t
s,@CCDEPENDSUF@,$CCDEPENDSUF,;t t
s,@CXXDEPENDSUF@,$CXXDEPENDSUF,;t t
s,@CCDEPENDFLAGS@,$CCDEPENDFLAGS,;t t
s,@CXXDEPENDFLAGS@,$CXXDEPENDFLAGS,;t t
s,@HAVE_PERF@,$HAVE_PERF,;t t
s,@HAVE_MPI@,$HAVE_MPI,;t t
s,@ALWAYS_USE_MPI@,$ALWAYS_USE_MPI,;t t
s,@HAVE_ARMCI@,$HAVE_ARMCI,;t t
s,@HAVE_MPIIO@,$HAVE_MPIIO,;t t
s,@HAVE_PTHREAD@,$HAVE_PTHREAD,;t t
s,@EXTRADEFINES@,$EXTRADEFINES,;t t
s,@HAVE_FCHDIR@,$HAVE_FCHDIR,;t t
s,@HAVE_IOS_FMTFLAGS@,$HAVE_IOS_FMTFLAGS,;t t
s,@HAVE_SGETN@,$HAVE_SGETN,;t t
s,@HAVE_PUBSEEKOFF@,$HAVE_PUBSEEKOFF,;t t
s,@HAVE_SEEKOFF@,$HAVE_SEEKOFF,;t t
s,@HAVE_SYSV_IPC@,$HAVE_SYSV_IPC,;t t
s,@F77_SYMBOLS@,$F77_SYMBOLS,;t t
s,@HAVE_BLAS@,$HAVE_BLAS,;t t
s,@HAVE_LAPACK@,$HAVE_LAPACK,;t t
s,@NIAMACFG@,$NIAMACFG,;t t
s,@HAVE_LIBINT@,$HAVE_LIBINT,;t t
s,@HAVE_LIBR12@,$HAVE_LIBR12,;t t
s,@HAVE_LIBDERIV@,$HAVE_LIBDERIV,;t t
s,@TMPLINST@,$TMPLINST,;t t
s,@TMPLREPO@,$TMPLREPO,;t t
s,@TMPLINLIB@,$TMPLINLIB,;t t
s,@ECHO@,$ECHO,;t t
s,@ac_ct_AR@,$ac_ct_AR,;t t
s,@STRIP@,$STRIP,;t t
s,@ac_ct_STRIP@,$ac_ct_STRIP,;t t
s,@LIBTOOL@,$LIBTOOL,;t t
s,@ENABLESHARED@,$ENABLESHARED,;t t
s,@CCA_CHEM_INCLUDE@,$CCA_CHEM_INCLUDE,;t t
s,@CCA_CHEM_LIB@,$CCA_CHEM_LIB,;t t
s,@CCA_CHEM_REPO@,$CCA_CHEM_REPO,;t t
s,@CCAFE_CONFIG@,$CCAFE_CONFIG,;t t
s,@CCAFE_INCLUDE@,$CCAFE_INCLUDE,;t t
s,@CCAFE_LIB@,$CCAFE_LIB,;t t
s,@CCAFE_SHARE@,$CCAFE_SHARE,;t t
s,@CCAFE_BIN@,$CCAFE_BIN,;t t
s,@CCA_SPEC_BABEL_CONFIG@,$CCA_SPEC_BABEL_CONFIG,;t t
s,@CCA_SPEC_BABEL_INCLUDE@,$CCA_SPEC_BABEL_INCLUDE,;t t
s,@CCA_SPEC_BABEL_LIB@,$CCA_SPEC_BABEL_LIB,;t t
s,@CCA_SPEC_BABEL_SHARE@,$CCA_SPEC_BABEL_SHARE,;t t
s,@CCA_SPEC_CLASSIC_CONFIG@,$CCA_SPEC_CLASSIC_CONFIG,;t t
s,@CCA_SPEC_CLASSIC_INCLUDE@,$CCA_SPEC_CLASSIC_INCLUDE,;t t
s,@CCA_SPEC_CLASSIC_LIB@,$CCA_SPEC_CLASSIC_LIB,;t t
s,@CCA_SPEC_CLASSIC_SHARE@,$CCA_SPEC_CLASSIC_SHARE,;t t
s,@BABEL_CONFIG@,$BABEL_CONFIG,;t t
s,@BABEL_INCLUDE@,$BABEL_INCLUDE,;t t
s,@BABEL_LIB@,$BABEL_LIB,;t t
s,@BABEL_SHARE@,$BABEL_SHARE,;t t
s,@BABEL_BIN@,$BABEL_BIN,;t t
s,@BABEL_CC@,$BABEL_CC,;t t
s,@BABEL_CFLAGS@,$BABEL_CFLAGS,;t t
s,@BABEL_CXX@,$BABEL_CXX,;t t
s,@BABEL_CXXFLAGS@,$BABEL_CXXFLAGS,;t t
s,@BABEL_LIBTOOL@,$BABEL_LIBTOOL,;t t
s,@CCAFE_MPI_ENABLE@,$CCAFE_MPI_ENABLE,;t t
s,@CCAFE_MPI_INCLUDE@,$CCAFE_MPI_INCLUDE,;t t
s,@CCAFE_MPI_LIB@,$CCAFE_MPI_LIB,;t t
s,@CCAFE_MPI_BIN@,$CCAFE_MPI_BIN,;t t
s,@BABEL_PYTHON@,$BABEL_PYTHON,;t t
s,@BABEL_PYTHON_VERSION@,$BABEL_PYTHON_VERSION,;t t
s,@BABEL_PYTHON_LIB@,$BABEL_PYTHON_LIB,;t t
s,@BABEL_PYTHON_INCLUDE@,$BABEL_PYTHON_INCLUDE,;t t
s,@SCLIBS@,$SCLIBS,;t t
s,@LIBOBJS@,$LIBOBJS,;t t
s,@LTLIBOBJS@,$LTLIBOBJS,;t t
CEOF

_ACEOF

  cat >>$CONFIG_STATUS <<\_ACEOF
  # Split the substitutions into bite-sized pieces for seds with
  # small command number limits, like on Digital OSF/1 and HP-UX.
  ac_max_sed_lines=48
  ac_sed_frag=1 # Number of current file.
  ac_beg=1 # First line for current file.
  ac_end=$ac_max_sed_lines # Line after last line for current file.
  ac_more_lines=:
  ac_sed_cmds=
  while $ac_more_lines; do
    if test $ac_beg -gt 1; then
      sed "1,${ac_beg}d; ${ac_end}q" $tmp/subs.sed >$tmp/subs.frag
    else
      sed "${ac_end}q" $tmp/subs.sed >$tmp/subs.frag
    fi
    if test ! -s $tmp/subs.frag; then
      ac_more_lines=false
    else
      # The purpose of the label and of the branching condition is to
      # speed up the sed processing (if there are no `@' at all, there
      # is no need to browse any of the substitutions).
      # These are the two extra sed commands mentioned above.
      (echo ':t
  /@[a-zA-Z_][a-zA-Z_0-9]*@/!b' && cat $tmp/subs.frag) >$tmp/subs-$ac_sed_frag.sed
      if test -z "$ac_sed_cmds"; then
	ac_sed_cmds="sed -f $tmp/subs-$ac_sed_frag.sed"
      else
	ac_sed_cmds="$ac_sed_cmds | sed -f $tmp/subs-$ac_sed_frag.sed"
      fi
      ac_sed_frag=`expr $ac_sed_frag + 1`
      ac_beg=$ac_end
      ac_end=`expr $ac_end + $ac_max_sed_lines`
    fi
  done
  if test -z "$ac_sed_cmds"; then
    ac_sed_cmds=cat
  fi
fi # test -n "$CONFIG_FILES"

_ACEOF
cat >>$CONFIG_STATUS <<\_ACEOF
for ac_file in : $CONFIG_FILES; do test "x$ac_file" = x: && continue
  # Support "outfile[:infile[:infile...]]", defaulting infile="outfile.in".
  case $ac_file in
  - | *:- | *:-:* ) # input from stdin
	cat >$tmp/stdin
	ac_file_in=`echo "$ac_file" | sed 's,[^:]*:,,'`
	ac_file=`echo "$ac_file" | sed 's,:.*,,'` ;;
  *:* ) ac_file_in=`echo "$ac_file" | sed 's,[^:]*:,,'`
	ac_file=`echo "$ac_file" | sed 's,:.*,,'` ;;
  * )   ac_file_in=$ac_file.in ;;
  esac

  # Compute @srcdir@, @top_srcdir@, and @INSTALL@ for subdirectories.
  ac_dir=`(dirname "$ac_file") 2>/dev/null ||
$as_expr X"$ac_file" : 'X\(.*[^/]\)//*[^/][^/]*/*$' \| \
	 X"$ac_file" : 'X\(//\)[^/]' \| \
	 X"$ac_file" : 'X\(//\)$' \| \
	 X"$ac_file" : 'X\(/\)' \| \
	 .     : '\(.\)' 2>/dev/null ||
echo X"$ac_file" |
    sed '/^X\(.*[^/]\)\/\/*[^/][^/]*\/*$/{ s//\1/; q; }
  	  /^X\(\/\/\)[^/].*/{ s//\1/; q; }
  	  /^X\(\/\/\)$/{ s//\1/; q; }
  	  /^X\(\/\).*/{ s//\1/; q; }
  	  s/.*/./; q'`
  { if $as_mkdir_p; then
    mkdir -p "$ac_dir"
  else
    as_dir="$ac_dir"
    as_dirs=
    while test ! -d "$as_dir"; do
      as_dirs="$as_dir $as_dirs"
      as_dir=`(dirname "$as_dir") 2>/dev/null ||
$as_expr X"$as_dir" : 'X\(.*[^/]\)//*[^/][^/]*/*$' \| \
	 X"$as_dir" : 'X\(//\)[^/]' \| \
	 X"$as_dir" : 'X\(//\)$' \| \
	 X"$as_dir" : 'X\(/\)' \| \
	 .     : '\(.\)' 2>/dev/null ||
echo X"$as_dir" |
    sed '/^X\(.*[^/]\)\/\/*[^/][^/]*\/*$/{ s//\1/; q; }
  	  /^X\(\/\/\)[^/].*/{ s//\1/; q; }
  	  /^X\(\/\/\)$/{ s//\1/; q; }
  	  /^X\(\/\).*/{ s//\1/; q; }
  	  s/.*/./; q'`
    done
    test ! -n "$as_dirs" || mkdir $as_dirs
  fi || { { echo "$as_me:$LINENO: error: cannot create directory \"$ac_dir\"" >&5
echo "$as_me: error: cannot create directory \"$ac_dir\"" >&2;}
   { (exit 1); exit 1; }; }; }

  ac_builddir=.

if test "$ac_dir" != .; then
  ac_dir_suffix=/`echo "$ac_dir" | sed 's,^\.[\\/],,'`
  # A "../" for each directory in $ac_dir_suffix.
  ac_top_builddir=`echo "$ac_dir_suffix" | sed 's,/[^\\/]*,../,g'`
else
  ac_dir_suffix= ac_top_builddir=
fi

case $srcdir in
  .)  # No --srcdir option.  We are building in place.
    ac_srcdir=.
    if test -z "$ac_top_builddir"; then
       ac_top_srcdir=.
    else
       ac_top_srcdir=`echo $ac_top_builddir | sed 's,/$,,'`
    fi ;;
  [\\/]* | ?:[\\/]* )  # Absolute path.
    ac_srcdir=$srcdir$ac_dir_suffix;
    ac_top_srcdir=$srcdir ;;
  *) # Relative path.
    ac_srcdir=$ac_top_builddir$srcdir$ac_dir_suffix
    ac_top_srcdir=$ac_top_builddir$srcdir ;;
esac

# Do not use `cd foo && pwd` to compute absolute paths, because
# the directories may not exist.
case `pwd` in
.) ac_abs_builddir="$ac_dir";;
*)
  case "$ac_dir" in
  .) ac_abs_builddir=`pwd`;;
  [\\/]* | ?:[\\/]* ) ac_abs_builddir="$ac_dir";;
  *) ac_abs_builddir=`pwd`/"$ac_dir";;
  esac;;
esac
case $ac_abs_builddir in
.) ac_abs_top_builddir=${ac_top_builddir}.;;
*)
  case ${ac_top_builddir}. in
  .) ac_abs_top_builddir=$ac_abs_builddir;;
  [\\/]* | ?:[\\/]* ) ac_abs_top_builddir=${ac_top_builddir}.;;
  *) ac_abs_top_builddir=$ac_abs_builddir/${ac_top_builddir}.;;
  esac;;
esac
case $ac_abs_builddir in
.) ac_abs_srcdir=$ac_srcdir;;
*)
  case $ac_srcdir in
  .) ac_abs_srcdir=$ac_abs_builddir;;
  [\\/]* | ?:[\\/]* ) ac_abs_srcdir=$ac_srcdir;;
  *) ac_abs_srcdir=$ac_abs_builddir/$ac_srcdir;;
  esac;;
esac
case $ac_abs_builddir in
.) ac_abs_top_srcdir=$ac_top_srcdir;;
*)
  case $ac_top_srcdir in
  .) ac_abs_top_srcdir=$ac_abs_builddir;;
  [\\/]* | ?:[\\/]* ) ac_abs_top_srcdir=$ac_top_srcdir;;
  *) ac_abs_top_srcdir=$ac_abs_builddir/$ac_top_srcdir;;
  esac;;
esac


  case $INSTALL in
  [\\/$]* | ?:[\\/]* ) ac_INSTALL=$INSTALL ;;
  *) ac_INSTALL=$ac_top_builddir$INSTALL ;;
  esac

  if test x"$ac_file" != x-; then
    { echo "$as_me:$LINENO: creating $ac_file" >&5
echo "$as_me: creating $ac_file" >&6;}
    rm -f "$ac_file"
  fi
  # Let's still pretend it is `configure' which instantiates (i.e., don't
  # use $as_me), people would be surprised to read:
  #    /* config.h.  Generated by config.status.  */
  if test x"$ac_file" = x-; then
    configure_input=
  else
    configure_input="$ac_file.  "
  fi
  configure_input=$configure_input"Generated from `echo $ac_file_in |
				     sed 's,.*/,,'` by configure."

  # First look for the input files in the build tree, otherwise in the
  # src tree.
  ac_file_inputs=`IFS=:
    for f in $ac_file_in; do
      case $f in
      -) echo $tmp/stdin ;;
      [\\/$]*)
	 # Absolute (can't be DOS-style, as IFS=:)
	 test -f "$f" || { { echo "$as_me:$LINENO: error: cannot find input file: $f" >&5
echo "$as_me: error: cannot find input file: $f" >&2;}
   { (exit 1); exit 1; }; }
	 echo "$f";;
      *) # Relative
	 if test -f "$f"; then
	   # Build tree
	   echo "$f"
	 elif test -f "$srcdir/$f"; then
	   # Source tree
	   echo "$srcdir/$f"
	 else
	   # /dev/null tree
	   { { echo "$as_me:$LINENO: error: cannot find input file: $f" >&5
echo "$as_me: error: cannot find input file: $f" >&2;}
   { (exit 1); exit 1; }; }
	 fi;;
      esac
    done` || { (exit 1); exit 1; }
_ACEOF
cat >>$CONFIG_STATUS <<_ACEOF
  sed "$ac_vpsub
$extrasub
_ACEOF
cat >>$CONFIG_STATUS <<\_ACEOF
:t
/@[a-zA-Z_][a-zA-Z_0-9]*@/!b
s,@configure_input@,$configure_input,;t t
s,@srcdir@,$ac_srcdir,;t t
s,@abs_srcdir@,$ac_abs_srcdir,;t t
s,@top_srcdir@,$ac_top_srcdir,;t t
s,@abs_top_srcdir@,$ac_abs_top_srcdir,;t t
s,@builddir@,$ac_builddir,;t t
s,@abs_builddir@,$ac_abs_builddir,;t t
s,@top_builddir@,$ac_top_builddir,;t t
s,@abs_top_builddir@,$ac_abs_top_builddir,;t t
s,@INSTALL@,$ac_INSTALL,;t t
" $ac_file_inputs | (eval "$ac_sed_cmds") >$tmp/out
  rm -f $tmp/stdin
  if test x"$ac_file" != x-; then
    mv $tmp/out $ac_file
  else
    cat $tmp/out
    rm -f $tmp/out
  fi

done
_ACEOF
cat >>$CONFIG_STATUS <<\_ACEOF

#
# CONFIG_HEADER section.
#

# These sed commands are passed to sed as "A NAME B NAME C VALUE D", where
# NAME is the cpp macro being defined and VALUE is the value it is being given.
#
# ac_d sets the value in "#define NAME VALUE" lines.
ac_dA='s,^\([	 ]*\)#\([	 ]*define[	 ][	 ]*\)'
ac_dB='[	 ].*$,\1#\2'
ac_dC=' '
ac_dD=',;t'
# ac_u turns "#undef NAME" without trailing blanks into "#define NAME VALUE".
ac_uA='s,^\([	 ]*\)#\([	 ]*\)undef\([	 ][	 ]*\)'
ac_uB='$,\1#\2define\3'
ac_uC=' '
ac_uD=',;t'

for ac_file in : $CONFIG_HEADERS; do test "x$ac_file" = x: && continue
  # Support "outfile[:infile[:infile...]]", defaulting infile="outfile.in".
  case $ac_file in
  - | *:- | *:-:* ) # input from stdin
	cat >$tmp/stdin
	ac_file_in=`echo "$ac_file" | sed 's,[^:]*:,,'`
	ac_file=`echo "$ac_file" | sed 's,:.*,,'` ;;
  *:* ) ac_file_in=`echo "$ac_file" | sed 's,[^:]*:,,'`
	ac_file=`echo "$ac_file" | sed 's,:.*,,'` ;;
  * )   ac_file_in=$ac_file.in ;;
  esac

  test x"$ac_file" != x- && { echo "$as_me:$LINENO: creating $ac_file" >&5
echo "$as_me: creating $ac_file" >&6;}

  # First look for the input files in the build tree, otherwise in the
  # src tree.
  ac_file_inputs=`IFS=:
    for f in $ac_file_in; do
      case $f in
      -) echo $tmp/stdin ;;
      [\\/$]*)
	 # Absolute (can't be DOS-style, as IFS=:)
	 test -f "$f" || { { echo "$as_me:$LINENO: error: cannot find input file: $f" >&5
echo "$as_me: error: cannot find input file: $f" >&2;}
   { (exit 1); exit 1; }; }
	 # Do quote $f, to prevent DOS paths from being IFS'd.
	 echo "$f";;
      *) # Relative
	 if test -f "$f"; then
	   # Build tree
	   echo "$f"
	 elif test -f "$srcdir/$f"; then
	   # Source tree
	   echo "$srcdir/$f"
	 else
	   # /dev/null tree
	   { { echo "$as_me:$LINENO: error: cannot find input file: $f" >&5
echo "$as_me: error: cannot find input file: $f" >&2;}
   { (exit 1); exit 1; }; }
	 fi;;
      esac
    done` || { (exit 1); exit 1; }
  # Remove the trailing spaces.
  sed 's/[	 ]*$//' $ac_file_inputs >$tmp/in

_ACEOF

# Transform confdefs.h into two sed scripts, `conftest.defines' and
# `conftest.undefs', that substitutes the proper values into
# config.h.in to produce config.h.  The first handles `#define'
# templates, and the second `#undef' templates.
# And first: Protect against being on the right side of a sed subst in
# config.status.  Protect against being in an unquoted here document
# in config.status.
rm -f conftest.defines conftest.undefs
# Using a here document instead of a string reduces the quoting nightmare.
# Putting comments in sed scripts is not portable.
#
# `end' is used to avoid that the second main sed command (meant for
# 0-ary CPP macros) applies to n-ary macro definitions.
# See the Autoconf documentation for `clear'.
cat >confdef2sed.sed <<\_ACEOF
s/[\\&,]/\\&/g
s,[\\$`],\\&,g
t clear
: clear
s,^[	 ]*#[	 ]*define[	 ][	 ]*\([^	 (][^	 (]*\)\(([^)]*)\)[	 ]*\(.*\)$,${ac_dA}\1${ac_dB}\1\2${ac_dC}\3${ac_dD},gp
t end
s,^[	 ]*#[	 ]*define[	 ][	 ]*\([^	 ][^	 ]*\)[	 ]*\(.*\)$,${ac_dA}\1${ac_dB}\1${ac_dC}\2${ac_dD},gp
: end
_ACEOF
# If some macros were called several times there might be several times
# the same #defines, which is useless.  Nevertheless, we may not want to
# sort them, since we want the *last* AC-DEFINE to be honored.
uniq confdefs.h | sed -n -f confdef2sed.sed >conftest.defines
sed 's/ac_d/ac_u/g' conftest.defines >conftest.undefs
rm -f confdef2sed.sed

# This sed command replaces #undef with comments.  This is necessary, for
# example, in the case of _POSIX_SOURCE, which is predefined and required
# on some systems where configure will not decide to define it.
cat >>conftest.undefs <<\_ACEOF
s,^[	 ]*#[	 ]*undef[	 ][	 ]*[a-zA-Z_][a-zA-Z_0-9]*,/* & */,
_ACEOF

# Break up conftest.defines because some shells have a limit on the size
# of here documents, and old seds have small limits too (100 cmds).
echo '  # Handle all the #define templates only if necessary.' >>$CONFIG_STATUS
echo '  if grep "^[	 ]*#[	 ]*define" $tmp/in >/dev/null; then' >>$CONFIG_STATUS
echo '  # If there are no defines, we may have an empty if/fi' >>$CONFIG_STATUS
echo '  :' >>$CONFIG_STATUS
rm -f conftest.tail
while grep . conftest.defines >/dev/null
do
  # Write a limited-size here document to $tmp/defines.sed.
  echo '  cat >$tmp/defines.sed <>$CONFIG_STATUS
  # Speed up: don't consider the non `#define' lines.
  echo '/^[	 ]*#[	 ]*define/!b' >>$CONFIG_STATUS
  # Work around the forget-to-reset-the-flag bug.
  echo 't clr' >>$CONFIG_STATUS
  echo ': clr' >>$CONFIG_STATUS
  sed ${ac_max_here_lines}q conftest.defines >>$CONFIG_STATUS
  echo 'CEOF
  sed -f $tmp/defines.sed $tmp/in >$tmp/out
  rm -f $tmp/in
  mv $tmp/out $tmp/in
' >>$CONFIG_STATUS
  sed 1,${ac_max_here_lines}d conftest.defines >conftest.tail
  rm -f conftest.defines
  mv conftest.tail conftest.defines
done
rm -f conftest.defines
echo '  fi # grep' >>$CONFIG_STATUS
echo >>$CONFIG_STATUS

# Break up conftest.undefs because some shells have a limit on the size
# of here documents, and old seds have small limits too (100 cmds).
echo '  # Handle all the #undef templates' >>$CONFIG_STATUS
rm -f conftest.tail
while grep . conftest.undefs >/dev/null
do
  # Write a limited-size here document to $tmp/undefs.sed.
  echo '  cat >$tmp/undefs.sed <>$CONFIG_STATUS
  # Speed up: don't consider the non `#undef'
  echo '/^[	 ]*#[	 ]*undef/!b' >>$CONFIG_STATUS
  # Work around the forget-to-reset-the-flag bug.
  echo 't clr' >>$CONFIG_STATUS
  echo ': clr' >>$CONFIG_STATUS
  sed ${ac_max_here_lines}q conftest.undefs >>$CONFIG_STATUS
  echo 'CEOF
  sed -f $tmp/undefs.sed $tmp/in >$tmp/out
  rm -f $tmp/in
  mv $tmp/out $tmp/in
' >>$CONFIG_STATUS
  sed 1,${ac_max_here_lines}d conftest.undefs >conftest.tail
  rm -f conftest.undefs
  mv conftest.tail conftest.undefs
done
rm -f conftest.undefs

cat >>$CONFIG_STATUS <<\_ACEOF
  # Let's still pretend it is `configure' which instantiates (i.e., don't
  # use $as_me), people would be surprised to read:
  #    /* config.h.  Generated by config.status.  */
  if test x"$ac_file" = x-; then
    echo "/* Generated by configure.  */" >$tmp/config.h
  else
    echo "/* $ac_file.  Generated by configure.  */" >$tmp/config.h
  fi
  cat $tmp/in >>$tmp/config.h
  rm -f $tmp/in
  if test x"$ac_file" != x-; then
    if diff $ac_file $tmp/config.h >/dev/null 2>&1; then
      { echo "$as_me:$LINENO: $ac_file is unchanged" >&5
echo "$as_me: $ac_file is unchanged" >&6;}
    else
      ac_dir=`(dirname "$ac_file") 2>/dev/null ||
$as_expr X"$ac_file" : 'X\(.*[^/]\)//*[^/][^/]*/*$' \| \
	 X"$ac_file" : 'X\(//\)[^/]' \| \
	 X"$ac_file" : 'X\(//\)$' \| \
	 X"$ac_file" : 'X\(/\)' \| \
	 .     : '\(.\)' 2>/dev/null ||
echo X"$ac_file" |
    sed '/^X\(.*[^/]\)\/\/*[^/][^/]*\/*$/{ s//\1/; q; }
  	  /^X\(\/\/\)[^/].*/{ s//\1/; q; }
  	  /^X\(\/\/\)$/{ s//\1/; q; }
  	  /^X\(\/\).*/{ s//\1/; q; }
  	  s/.*/./; q'`
      { if $as_mkdir_p; then
    mkdir -p "$ac_dir"
  else
    as_dir="$ac_dir"
    as_dirs=
    while test ! -d "$as_dir"; do
      as_dirs="$as_dir $as_dirs"
      as_dir=`(dirname "$as_dir") 2>/dev/null ||
$as_expr X"$as_dir" : 'X\(.*[^/]\)//*[^/][^/]*/*$' \| \
	 X"$as_dir" : 'X\(//\)[^/]' \| \
	 X"$as_dir" : 'X\(//\)$' \| \
	 X"$as_dir" : 'X\(/\)' \| \
	 .     : '\(.\)' 2>/dev/null ||
echo X"$as_dir" |
    sed '/^X\(.*[^/]\)\/\/*[^/][^/]*\/*$/{ s//\1/; q; }
  	  /^X\(\/\/\)[^/].*/{ s//\1/; q; }
  	  /^X\(\/\/\)$/{ s//\1/; q; }
  	  /^X\(\/\).*/{ s//\1/; q; }
  	  s/.*/./; q'`
    done
    test ! -n "$as_dirs" || mkdir $as_dirs
  fi || { { echo "$as_me:$LINENO: error: cannot create directory \"$ac_dir\"" >&5
echo "$as_me: error: cannot create directory \"$ac_dir\"" >&2;}
   { (exit 1); exit 1; }; }; }

      rm -f $ac_file
      mv $tmp/config.h $ac_file
    fi
  else
    cat $tmp/config.h
    rm -f $tmp/config.h
  fi
done
_ACEOF

cat >>$CONFIG_STATUS <<\_ACEOF

{ (exit 0); exit 0; }
_ACEOF
chmod +x $CONFIG_STATUS
ac_clean_files=$ac_clean_files_save


# configure is writing to config.log, and then calls config.status.
# config.status does its own redirection, appending to config.log.
# Unfortunately, on DOS this fails, as config.log is still kept open
# by configure, so config.status won't be able to write to it; its
# output is simply discarded.  So we exec the FD to /dev/null,
# effectively closing config.log, so it can be properly (re)opened and
# appended to by config.status.  When coming back to configure, we
# need to make the FD available again.
if test "$no_create" != yes; then
  ac_cs_success=:
  ac_config_status_args=
  test "$silent" = yes &&
    ac_config_status_args="$ac_config_status_args --quiet"
  exec 5>/dev/null
  $SHELL $CONFIG_STATUS $ac_config_status_args || ac_cs_success=false
  exec 5>>config.log
  # Use ||, not &&, to avoid exiting from the if with $? = 1, which
  # would make configure fail if this is the last instruction.
  $ac_cs_success || { (exit 1); exit 1; }
fi

chmod +x bin/sc-config
chmod +x src/bin/mpqc/mpqcrun
chmod +x src/bin/mpqc/ccarun
chmod +x src/bin/mpqc/validate/makeccain.pl